REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2iea_1_A DATA FIRST_RESID 56 DATA SEQUENCE ISNYINTIPV EEQPEYPGNL ELERRIRSAI RWNAIMTVLR ASKKDLELGG DATA SEQUENCE HMASFQSSAT IYDVCFNHFF RARNEQDGGD LVYFQGHISP GVYARAFLEG DATA SEQUENCE RLTQEQLDNF RQEVHGNGLS SYPHPKLMPE FWQFPTVSMG LGPIGAIYQA DATA SEQUENCE KFLKYLEHRG LKDTSKQTVY AFLGDGEMDE PESKGAITIA TREKLDNLVF DATA SEQUENCE VINCNLQRLD GPVTGNGKII NELEGIFEGA GWNVIKVMWG SRWDELLRKD DATA SEQUENCE TSGKLIQLMN ETVDGDYQTF KSKDGAYVRE HFFGKYPETA ALVADWTDEQ DATA SEQUENCE IWALNRGGHD PKKIYAAFKK AQETKGKATV ILAHTIKGYG MGDAAXXXXX DATA SEQUENCE XXXXXXXXMD GVRHIRDRFN VPVSDADIEK LPYITFPEGS EEHTYLHAQR DATA SEQUENCE QKLHGYLPSR QPNFTEKLEL PSLQDFGALL EEQSKEISTT IAFVRALNVM DATA SEQUENCE LKNKSIKDRL VPIIADEART FGMEGLFRQI GIYSPXXXXX XXXXXXXXXX DATA SEQUENCE XXEDEKGQIL QEGINELGAG CSWLAAATSY STNNLPMIPF YIYYSMFGFQ DATA SEQUENCE RIGDLCWAAG DQQARGFLIG GTSGRTTLNG EGLQHEDGHS HIQSLTIPNC DATA SEQUENCE ISYDPAYAYE VAVIMHDGLE RMYGEKQENV YYYITTLNEN YHMPAMPEGA DATA SEQUENCE EEGIRKGIYK LETIEGSKGK VQLLGSGSIL RHVREAAEIL AKDYGVGSDV DATA SEQUENCE YSVTSFTELA RDGQDCERWN MLHPLETPRV PYIAQVMNDA PAVASTDYMK DATA SEQUENCE LFAEQVRTYV PADDYRVLGT DGFGRSDSRE NLRHHFEVDA SYVVVAALGE DATA SEQUENCE LAKRGEIDKK VVADAIAKFN IDADKVNPRL A VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 56 I HA 0.000 nan 4.170 nan 0.000 0.288 56 I C 0.000 176.129 176.117 0.020 0.000 1.063 56 I CA 0.000 61.310 61.300 0.016 0.000 1.566 56 I CB 0.000 38.013 38.000 0.022 0.000 1.214 57 S N 4.183 119.895 115.700 0.020 0.000 2.738 57 S HA 0.533 5.002 4.470 -0.002 0.000 0.284 57 S C 0.021 174.652 174.600 0.053 0.000 1.146 57 S CA -0.885 57.329 58.200 0.024 0.000 0.997 57 S CB 1.146 64.349 63.200 0.006 0.000 1.081 57 S HN 0.551 nan 8.310 nan 0.000 0.553 58 N N 0.222 118.957 118.700 0.059 0.000 2.344 58 N HA 0.008 4.746 4.740 -0.002 0.000 0.236 58 N C -0.788 174.811 175.510 0.149 0.000 1.279 58 N CA 0.235 53.347 53.050 0.103 0.000 0.882 58 N CB -0.168 38.372 38.487 0.089 0.000 1.110 58 N HN 0.702 nan 8.380 nan 0.000 0.436 59 Y N 2.125 122.457 120.300 0.054 0.000 2.971 59 Y HA 0.215 4.763 4.550 -0.002 0.000 0.384 59 Y C 0.340 176.333 175.900 0.155 0.000 1.166 59 Y CA -0.214 57.917 58.100 0.051 0.000 1.973 59 Y CB -0.801 37.731 38.460 0.120 0.000 2.082 59 Y HN 0.308 nan 8.280 nan 0.000 0.420 60 I N -2.623 117.967 120.570 0.034 0.000 3.279 60 I HA 0.507 4.676 4.170 -0.002 0.000 0.315 60 I C -0.672 175.397 176.117 -0.081 0.000 1.187 60 I CA -1.631 59.727 61.300 0.097 0.000 0.953 60 I CB 1.401 39.511 38.000 0.183 0.000 1.279 60 I HN -0.195 nan 8.210 nan 0.000 0.465 61 N N 1.814 120.494 118.700 -0.032 0.000 2.407 61 N HA 0.067 4.805 4.740 -0.002 0.000 0.250 61 N C 0.801 176.280 175.510 -0.053 0.000 1.236 61 N CA 0.174 53.176 53.050 -0.080 0.000 0.879 61 N CB 0.859 39.341 38.487 -0.009 0.000 1.088 61 N HN 0.680 nan 8.380 nan 0.000 0.450 62 T N 1.378 115.882 114.554 -0.084 0.000 2.821 62 T HA 0.053 4.402 4.350 -0.002 0.000 0.267 62 T C 1.011 175.693 174.700 -0.030 0.000 1.046 62 T CA 0.789 62.852 62.100 -0.061 0.000 1.139 62 T CB 0.024 68.840 68.868 -0.086 0.000 0.871 62 T HN 0.417 nan 8.240 nan 0.000 0.454 63 I N 3.967 124.522 120.570 -0.024 0.000 2.291 63 I HA 0.248 4.416 4.170 -0.002 0.000 0.290 63 I C -2.150 173.986 176.117 0.032 0.000 1.050 63 I CA -2.485 58.818 61.300 0.004 0.000 1.245 63 I CB 1.196 39.199 38.000 0.006 0.000 1.405 63 I HN -0.003 nan 8.210 nan 0.000 0.478 64 P HA 0.011 nan 4.420 nan 0.000 0.272 64 P C 1.165 178.507 177.300 0.069 0.000 1.223 64 P CA -0.260 62.875 63.100 0.059 0.000 0.784 64 P CB 1.401 33.132 31.700 0.052 0.000 0.923 65 V N 0.514 120.479 119.914 0.085 0.000 2.380 65 V HA -0.262 3.857 4.120 -0.002 0.000 0.251 65 V C 1.997 178.138 176.094 0.078 0.000 1.063 65 V CA 2.103 64.457 62.300 0.090 0.000 1.055 65 V CB -1.686 30.197 31.823 0.100 0.000 0.657 65 V HN 0.574 nan 8.190 nan 0.000 0.455 66 E N 1.191 121.431 120.200 0.067 0.000 2.409 66 E HA -0.198 4.151 4.350 -0.002 0.000 0.198 66 E C 1.488 178.121 176.600 0.055 0.000 1.024 66 E CA 1.435 57.869 56.400 0.058 0.000 0.861 66 E CB -0.383 29.347 29.700 0.050 0.000 0.788 66 E HN 0.853 nan 8.360 nan 0.000 0.521 67 E N 0.521 120.755 120.200 0.057 0.000 2.538 67 E HA 0.057 4.406 4.350 -0.002 0.000 0.207 67 E C 0.089 176.729 176.600 0.068 0.000 1.002 67 E CA -0.221 56.211 56.400 0.053 0.000 0.952 67 E CB 0.523 30.247 29.700 0.040 0.000 1.031 67 E HN 0.163 nan 8.360 nan 0.000 0.476 68 Q N 3.008 122.859 119.800 0.084 0.000 2.314 68 Q HA 0.173 4.512 4.340 -0.002 0.000 0.257 68 Q C -2.170 173.911 176.000 0.136 0.000 0.975 68 Q CA -2.124 53.749 55.803 0.115 0.000 0.933 68 Q CB 0.705 29.516 28.738 0.121 0.000 1.195 68 Q HN -0.061 nan 8.270 nan 0.000 0.426 69 P HA 0.021 nan 4.420 nan 0.000 0.270 69 P C -0.618 176.792 177.300 0.182 0.000 1.223 69 P CA -0.078 63.133 63.100 0.186 0.000 0.785 69 P CB 0.703 32.556 31.700 0.255 0.000 0.923 70 E N 0.656 120.918 120.200 0.104 0.000 2.384 70 E HA -0.004 4.345 4.350 -0.002 0.000 0.266 70 E C -0.427 176.139 176.600 -0.057 0.000 1.012 70 E CA -0.044 56.385 56.400 0.048 0.000 0.901 70 E CB 0.054 29.763 29.700 0.015 0.000 0.967 70 E HN 0.372 nan 8.360 nan 0.000 0.435 71 Y N 5.819 125.995 120.300 -0.208 0.000 2.465 71 Y HA 0.047 4.596 4.550 -0.002 0.000 0.331 71 Y C -1.148 174.493 175.900 -0.431 0.000 1.102 71 Y CA -1.533 56.288 58.100 -0.465 0.000 1.358 71 Y CB 0.819 39.122 38.460 -0.261 0.000 1.213 71 Y HN 0.378 nan 8.280 nan 0.000 0.525 72 P HA 0.114 nan 4.420 nan 0.000 0.240 72 P C 0.330 177.341 177.300 -0.483 0.000 1.190 72 P CA 0.511 63.199 63.100 -0.686 0.000 0.781 72 P CB 0.461 31.749 31.700 -0.687 0.000 0.931 73 G N 0.592 108.972 108.800 -0.700 0.000 2.511 73 G HA2 0.191 4.150 3.960 -0.002 0.000 0.316 73 G HA3 0.191 4.150 3.960 -0.002 0.000 0.316 73 G C -0.642 174.412 174.900 0.256 0.000 1.210 73 G CA -0.452 44.697 45.100 0.081 0.000 0.969 73 G HN 0.016 nan 8.290 nan 0.000 0.492 74 N N 0.832 119.666 118.700 0.224 0.000 2.482 74 N HA 0.104 4.842 4.740 -0.002 0.000 0.242 74 N C 1.611 177.132 175.510 0.018 0.000 1.100 74 N CA -0.282 52.785 53.050 0.028 0.000 0.946 74 N CB 0.721 39.092 38.487 -0.193 0.000 1.227 74 N HN 0.394 nan 8.380 nan 0.000 0.508 75 L N 1.633 122.914 121.223 0.097 0.000 2.013 75 L HA -0.175 4.164 4.340 -0.002 0.000 0.212 75 L C 2.337 179.200 176.870 -0.012 0.000 1.073 75 L CA 1.300 56.164 54.840 0.039 0.000 0.753 75 L CB -0.235 41.811 42.059 -0.021 0.000 0.890 75 L HN 0.594 nan 8.230 nan 0.000 0.432 76 E N 0.477 120.657 120.200 -0.033 0.000 2.072 76 E HA -0.250 4.099 4.350 -0.002 0.000 0.191 76 E C 2.228 178.781 176.600 -0.080 0.000 0.985 76 E CA 1.307 57.683 56.400 -0.040 0.000 0.801 76 E CB -0.027 29.650 29.700 -0.037 0.000 0.750 76 E HN 0.305 nan 8.360 nan 0.000 0.452 77 L N 1.737 122.859 121.223 -0.168 0.000 2.056 77 L HA -0.108 4.231 4.340 -0.002 0.000 0.207 77 L C 1.995 178.704 176.870 -0.268 0.000 1.078 77 L CA 1.803 56.480 54.840 -0.273 0.000 0.749 77 L CB -0.426 41.351 42.059 -0.470 0.000 0.901 77 L HN 0.084 nan 8.230 nan 0.000 0.433 78 E N -0.923 119.131 120.200 -0.243 0.000 2.153 78 E HA -0.219 4.130 4.350 -0.002 0.000 0.194 78 E C 2.189 178.809 176.600 0.033 0.000 0.988 78 E CA 0.595 56.956 56.400 -0.066 0.000 0.811 78 E CB -0.188 29.564 29.700 0.087 0.000 0.746 78 E HN 0.312 nan 8.360 nan 0.000 0.466 79 R N 1.325 121.845 120.500 0.033 0.000 2.115 79 R HA -0.056 4.282 4.340 -0.002 0.000 0.230 79 R C 2.021 178.388 176.300 0.111 0.000 1.111 79 R CA 1.031 57.187 56.100 0.093 0.000 0.976 79 R CB -0.041 30.310 30.300 0.085 0.000 0.870 79 R HN 0.121 nan 8.270 nan 0.000 0.445 80 R N -0.133 120.400 120.500 0.054 0.000 2.075 80 R HA -0.032 4.307 4.340 -0.002 0.000 0.232 80 R C 2.393 178.797 176.300 0.173 0.000 1.126 80 R CA 1.417 57.568 56.100 0.085 0.000 0.963 80 R CB -0.235 30.059 30.300 -0.009 0.000 0.858 80 R HN 0.236 nan 8.270 nan 0.000 0.435 81 I N -0.013 120.611 120.570 0.090 0.000 2.252 81 I HA -0.248 3.920 4.170 -0.002 0.000 0.245 81 I C 2.706 178.985 176.117 0.271 0.000 1.102 81 I CA 1.055 62.481 61.300 0.209 0.000 1.385 81 I CB -0.261 37.787 38.000 0.080 0.000 1.064 81 I HN 0.121 nan 8.210 nan 0.000 0.414 82 R N 0.781 121.398 120.500 0.195 0.000 2.096 82 R HA -0.151 4.188 4.340 -0.002 0.000 0.235 82 R C 2.355 178.762 176.300 0.179 0.000 1.127 82 R CA 1.793 58.007 56.100 0.189 0.000 0.968 82 R CB -0.071 30.331 30.300 0.169 0.000 0.861 82 R HN 0.197 nan 8.270 nan 0.000 0.440 83 S N 0.144 115.963 115.700 0.198 0.000 2.383 83 S HA -0.080 4.388 4.470 -0.002 0.000 0.227 83 S C 1.886 176.613 174.600 0.212 0.000 1.026 83 S CA 1.016 59.324 58.200 0.180 0.000 0.981 83 S CB -0.057 63.296 63.200 0.255 0.000 0.818 83 S HN 0.566 nan 8.310 nan 0.000 0.472 84 A N 1.408 124.385 122.820 0.262 0.000 1.930 84 A HA 0.008 4.326 4.320 -0.002 0.000 0.217 84 A C 2.023 179.759 177.584 0.254 0.000 1.175 84 A CA 1.003 53.181 52.037 0.235 0.000 0.627 84 A CB -0.610 18.499 19.000 0.181 0.000 0.815 84 A HN 0.488 nan 8.150 nan 0.000 0.443 85 I N -0.991 119.725 120.570 0.243 0.000 2.252 85 I HA -0.248 3.921 4.170 -0.002 0.000 0.245 85 I C 2.766 179.041 176.117 0.263 0.000 1.102 85 I CA 1.221 62.658 61.300 0.228 0.000 1.385 85 I CB -0.363 37.780 38.000 0.239 0.000 1.064 85 I HN 0.293 nan 8.210 nan 0.000 0.414 86 R N 0.055 120.696 120.500 0.235 0.000 2.073 86 R HA -0.224 4.115 4.340 -0.002 0.000 0.234 86 R C 2.269 178.663 176.300 0.156 0.000 1.134 86 R CA 1.895 58.094 56.100 0.164 0.000 0.952 86 R CB -0.544 29.645 30.300 -0.185 0.000 0.850 86 R HN 0.555 nan 8.270 nan 0.000 0.433 87 W N 2.238 123.543 121.300 0.009 0.000 2.354 87 W HA -0.194 4.465 4.660 -0.002 0.000 0.315 87 W C 1.178 177.723 176.519 0.043 0.000 1.206 87 W CA 1.410 58.771 57.345 0.027 0.000 1.290 87 W CB -0.312 29.173 29.460 0.041 0.000 1.152 87 W HN 0.115 nan 8.180 nan 0.000 0.489 88 N N 0.879 119.693 118.700 0.191 0.000 2.166 88 N HA -0.149 4.590 4.740 -0.002 0.000 0.186 88 N C 1.866 177.340 175.510 -0.061 0.000 1.019 88 N CA 2.068 55.174 53.050 0.094 0.000 0.856 88 N CB -0.990 37.581 38.487 0.141 0.000 0.993 88 N HN 0.195 nan 8.380 nan 0.000 0.426 89 A N 1.136 123.920 122.820 -0.060 0.000 1.902 89 A HA -0.060 4.259 4.320 -0.002 0.000 0.217 89 A C 2.329 179.809 177.584 -0.174 0.000 1.181 89 A CA 0.909 52.857 52.037 -0.149 0.000 0.623 89 A CB -0.602 18.338 19.000 -0.099 0.000 0.818 89 A HN 0.208 nan 8.150 nan 0.000 0.443 90 I N -0.727 119.748 120.570 -0.159 0.000 2.252 90 I HA -0.248 3.921 4.170 -0.002 0.000 0.245 90 I C 2.559 178.480 176.117 -0.325 0.000 1.102 90 I CA 1.017 62.186 61.300 -0.218 0.000 1.385 90 I CB -0.303 37.555 38.000 -0.237 0.000 1.064 90 I HN 0.255 nan 8.210 nan 0.000 0.414 91 M N 0.459 119.785 119.600 -0.457 0.000 2.108 91 M HA -0.166 4.312 4.480 -0.002 0.000 0.261 91 M C 2.661 178.814 176.300 -0.245 0.000 1.066 91 M CA 2.378 57.400 55.300 -0.463 0.000 1.107 91 M CB -1.757 30.497 32.600 -0.577 0.000 1.356 91 M HN 0.441 nan 8.290 nan 0.000 0.406 92 T N -1.446 113.036 114.554 -0.120 0.000 2.708 92 T HA -0.080 4.269 4.350 -0.002 0.000 0.266 92 T C 1.925 176.474 174.700 -0.251 0.000 1.037 92 T CA 1.709 63.721 62.100 -0.147 0.000 1.146 92 T CB -1.042 67.602 68.868 -0.374 0.000 0.865 92 T HN 0.171 nan 8.240 nan 0.000 0.435 93 V N 1.541 121.270 119.914 -0.308 0.000 2.358 93 V HA -0.037 4.081 4.120 -0.002 0.000 0.246 93 V C 2.824 178.882 176.094 -0.060 0.000 1.047 93 V CA 1.026 63.232 62.300 -0.157 0.000 1.035 93 V CB -0.736 31.018 31.823 -0.115 0.000 0.658 93 V HN 0.384 nan 8.190 nan 0.000 0.452 94 L N -0.173 120.978 121.223 -0.120 0.000 2.056 94 L HA -0.094 4.245 4.340 -0.002 0.000 0.207 94 L C 2.661 179.477 176.870 -0.089 0.000 1.078 94 L CA 1.853 56.628 54.840 -0.108 0.000 0.749 94 L CB -1.253 40.706 42.059 -0.167 0.000 0.901 94 L HN 0.338 nan 8.230 nan 0.000 0.433 95 R N -0.455 119.979 120.500 -0.111 0.000 2.096 95 R HA -0.123 4.215 4.340 -0.002 0.000 0.235 95 R C 2.269 178.558 176.300 -0.019 0.000 1.127 95 R CA 1.299 57.347 56.100 -0.085 0.000 0.968 95 R CB -0.274 29.962 30.300 -0.106 0.000 0.861 95 R HN 0.335 nan 8.270 nan 0.000 0.440 96 A N 1.169 124.010 122.820 0.036 0.000 1.898 96 A HA -0.185 4.133 4.320 -0.002 0.000 0.216 96 A C 2.255 179.861 177.584 0.037 0.000 1.181 96 A CA 1.910 53.999 52.037 0.086 0.000 0.620 96 A CB -0.565 18.589 19.000 0.256 0.000 0.819 96 A HN 0.442 nan 8.150 nan 0.000 0.442 97 S N -0.062 115.652 115.700 0.023 0.000 2.399 97 S HA -0.162 4.307 4.470 -0.002 0.000 0.231 97 S C 1.795 176.388 174.600 -0.012 0.000 1.022 97 S CA 1.421 59.622 58.200 0.003 0.000 0.983 97 S CB -0.404 62.794 63.200 -0.005 0.000 0.803 97 S HN 0.576 nan 8.310 nan 0.000 0.480 98 K N 1.313 121.700 120.400 -0.021 0.000 2.211 98 K HA -0.031 4.288 4.320 -0.002 0.000 0.204 98 K C 2.082 178.668 176.600 -0.022 0.000 1.047 98 K CA 1.267 57.538 56.287 -0.027 0.000 0.935 98 K CB -0.163 32.313 32.500 -0.039 0.000 0.728 98 K HN 0.467 nan 8.250 nan 0.000 0.452 99 K N 0.635 121.024 120.400 -0.019 0.000 2.280 99 K HA -0.140 4.178 4.320 -0.002 0.000 0.202 99 K C 0.234 176.823 176.600 -0.019 0.000 1.047 99 K CA 0.804 57.079 56.287 -0.020 0.000 0.942 99 K CB -0.092 32.396 32.500 -0.019 0.000 0.739 99 K HN 0.061 nan 8.250 nan 0.000 0.457 100 D N 0.131 120.522 120.400 -0.016 0.000 2.699 100 D HA -0.172 4.467 4.640 -0.002 0.000 0.239 100 D C -0.565 175.726 176.300 -0.015 0.000 1.136 100 D CA 0.535 54.526 54.000 -0.014 0.000 0.668 100 D CB -1.095 39.697 40.800 -0.014 0.000 1.060 100 D HN 0.218 nan 8.370 nan 0.000 0.429 101 L N 0.402 121.615 121.223 -0.017 0.000 3.168 101 L HA 0.238 4.577 4.340 -0.002 0.000 0.277 101 L C 0.768 177.626 176.870 -0.021 0.000 1.245 101 L CA -0.338 54.491 54.840 -0.019 0.000 1.035 101 L CB 0.136 42.181 42.059 -0.024 0.000 1.399 101 L HN 0.097 nan 8.230 nan 0.000 0.580 102 E N 0.460 120.649 120.200 -0.018 0.000 2.328 102 E HA -0.248 4.101 4.350 -0.002 0.000 0.233 102 E C 1.074 177.656 176.600 -0.029 0.000 1.219 102 E CA 0.130 56.519 56.400 -0.018 0.000 0.717 102 E CB -1.235 28.456 29.700 -0.014 0.000 1.210 102 E HN 0.577 nan 8.360 nan 0.000 0.381 103 L N -0.654 120.547 121.223 -0.036 0.000 2.109 103 L HA -0.017 4.322 4.340 -0.002 0.000 0.207 103 L C 1.543 178.365 176.870 -0.080 0.000 1.086 103 L CA 1.154 55.953 54.840 -0.067 0.000 0.760 103 L CB -0.591 41.427 42.059 -0.069 0.000 0.910 103 L HN 0.563 nan 8.230 nan 0.000 0.437 104 G N -0.591 108.183 108.800 -0.043 0.000 2.681 104 G HA2 0.181 4.139 3.960 -0.002 0.000 0.220 104 G HA3 0.181 4.139 3.960 -0.002 0.000 0.220 104 G C -0.006 174.889 174.900 -0.007 0.000 1.353 104 G CA -0.410 44.655 45.100 -0.058 0.000 0.872 104 G HN 0.878 nan 8.290 nan 0.000 0.557 105 G N -1.595 107.154 108.800 -0.086 0.000 2.535 105 G HA2 0.526 4.485 3.960 -0.002 0.000 0.662 105 G HA3 0.526 4.485 3.960 -0.002 0.000 0.662 105 G C -0.827 174.017 174.900 -0.092 0.000 1.417 105 G CA 0.283 45.447 45.100 0.108 0.000 0.866 105 G HN 1.493 nan 8.290 nan 0.000 0.647 106 H N 1.480 120.702 119.070 0.252 0.000 2.567 106 H HA 0.707 5.261 4.556 -0.002 0.000 0.345 106 H C 0.901 176.337 175.328 0.179 0.000 1.169 106 H CA -0.638 55.543 56.048 0.222 0.000 1.227 106 H CB 1.967 31.915 29.762 0.310 0.000 1.607 106 H HN 0.496 nan 8.280 nan 0.000 0.534 107 M N -0.126 119.651 119.600 0.294 0.000 2.227 107 M HA 0.151 4.629 4.480 -0.002 0.000 0.226 107 M C 2.215 178.669 176.300 0.257 0.000 1.423 107 M CA 0.489 55.926 55.300 0.228 0.000 1.055 107 M CB 0.317 32.997 32.600 0.134 0.000 1.572 107 M HN 0.613 nan 8.290 nan 0.000 0.567 108 A N 0.377 123.344 122.820 0.245 0.000 1.917 108 A HA -0.195 4.124 4.320 -0.002 0.000 0.219 108 A C 2.220 179.951 177.584 0.245 0.000 1.182 108 A CA 2.604 54.777 52.037 0.228 0.000 0.633 108 A CB -0.939 18.184 19.000 0.205 0.000 0.819 108 A HN 0.444 nan 8.150 nan 0.000 0.448 109 S N -1.695 114.175 115.700 0.283 0.000 2.348 109 S HA -0.151 4.317 4.470 -0.002 0.000 0.221 109 S C 1.755 176.502 174.600 0.244 0.000 1.033 109 S CA 1.589 59.941 58.200 0.253 0.000 1.010 109 S CB -0.501 62.857 63.200 0.264 0.000 0.891 109 S HN 0.604 nan 8.310 nan 0.000 0.442 110 F N 2.420 122.446 119.950 0.127 0.000 2.216 110 F HA -0.030 4.495 4.527 -0.002 0.000 0.300 110 F C 2.362 178.258 175.800 0.160 0.000 1.085 110 F CA 1.451 59.519 58.000 0.114 0.000 1.326 110 F CB -0.520 38.512 39.000 0.054 0.000 1.027 110 F HN 0.220 nan 8.300 nan 0.000 0.497 111 Q N 0.060 119.897 119.800 0.062 0.000 2.170 111 Q HA -0.139 4.200 4.340 -0.002 0.000 0.203 111 Q C 2.564 178.651 176.000 0.145 0.000 0.976 111 Q CA 1.616 57.443 55.803 0.040 0.000 0.858 111 Q CB -0.905 27.951 28.738 0.196 0.000 0.907 111 Q HN 0.585 nan 8.270 nan 0.000 0.433 112 S N -0.497 115.297 115.700 0.156 0.000 2.470 112 S HA -0.022 4.447 4.470 -0.002 0.000 0.225 112 S C 1.792 176.380 174.600 -0.020 0.000 1.006 112 S CA 0.907 59.201 58.200 0.157 0.000 0.934 112 S CB -0.002 63.288 63.200 0.151 0.000 0.778 112 S HN 0.300 nan 8.310 nan 0.000 0.517 113 S N 0.119 115.819 115.700 0.000 0.000 2.559 113 S HA 0.615 5.083 4.470 -0.002 0.000 0.226 113 S C 1.740 176.383 174.600 0.072 0.000 1.000 113 S CA 0.132 58.362 58.200 0.050 0.000 0.948 113 S CB 0.109 63.464 63.200 0.257 0.000 0.870 113 S HN 0.604 nan 8.310 nan 0.000 0.497 114 A N 2.603 125.274 122.820 -0.248 0.000 1.892 114 A HA -0.106 4.212 4.320 -0.002 0.000 0.218 114 A C 2.291 179.887 177.584 0.019 0.000 1.188 114 A CA 2.454 54.255 52.037 -0.393 0.000 0.631 114 A CB -1.776 16.762 19.000 -0.770 0.000 0.822 114 A HN 0.548 nan 8.150 nan 0.000 0.447 115 T N 0.169 114.728 114.554 0.009 0.000 2.867 115 T HA -0.045 4.304 4.350 -0.002 0.000 0.268 115 T C 1.757 176.493 174.700 0.061 0.000 1.057 115 T CA 1.352 63.490 62.100 0.063 0.000 1.136 115 T CB -0.400 68.495 68.868 0.045 0.000 0.874 115 T HN 0.453 nan 8.240 nan 0.000 0.466 116 I N -0.216 120.365 120.570 0.018 0.000 2.179 116 I HA -0.175 3.994 4.170 -0.002 0.000 0.242 116 I C 2.120 178.182 176.117 -0.091 0.000 1.088 116 I CA 1.607 62.892 61.300 -0.025 0.000 1.357 116 I CB -0.420 37.569 38.000 -0.018 0.000 1.051 116 I HN 0.232 nan 8.210 nan 0.000 0.409 117 Y N 0.659 120.997 120.300 0.064 0.000 2.242 117 Y HA -0.285 4.264 4.550 -0.002 0.000 0.291 117 Y C 2.340 178.319 175.900 0.130 0.000 1.137 117 Y CA 1.710 59.841 58.100 0.051 0.000 1.181 117 Y CB -0.421 38.237 38.460 0.331 0.000 0.989 117 Y HN 0.200 nan 8.280 nan 0.000 0.527 118 D N -0.274 120.336 120.400 0.349 0.000 2.092 118 D HA -0.179 4.459 4.640 -0.002 0.000 0.193 118 D C 2.151 178.574 176.300 0.204 0.000 0.994 118 D CA 1.496 55.682 54.000 0.309 0.000 0.828 118 D CB -0.207 40.736 40.800 0.238 0.000 0.963 118 D HN 0.068 nan 8.370 nan 0.000 0.450 119 V N -0.171 119.831 119.914 0.146 0.000 2.332 119 V HA -0.308 3.811 4.120 -0.002 0.000 0.248 119 V C 2.742 178.876 176.094 0.067 0.000 1.055 119 V CA 1.572 64.015 62.300 0.238 0.000 1.038 119 V CB -0.527 31.449 31.823 0.255 0.000 0.651 119 V HN 0.454 nan 8.190 nan 0.000 0.450 120 C N -0.765 118.303 119.300 -0.386 0.000 2.429 120 C HA -0.122 4.337 4.460 -0.002 0.000 0.277 120 C C 2.508 177.035 174.990 -0.772 0.000 1.262 120 C CA 0.826 59.287 59.018 -0.929 0.000 1.733 120 C CB -1.229 25.275 27.740 -2.059 0.000 2.010 120 C HN 0.554 nan 8.230 nan 0.000 0.483 121 F N 1.373 121.083 119.950 -0.399 0.000 2.234 121 F HA -0.101 4.425 4.527 -0.002 0.000 0.299 121 F C 2.374 178.103 175.800 -0.119 0.000 1.087 121 F CA 1.240 59.193 58.000 -0.079 0.000 1.340 121 F CB -0.349 38.704 39.000 0.088 0.000 1.031 121 F HN 0.296 nan 8.300 nan 0.000 0.500 122 N N -1.407 117.281 118.700 -0.020 0.000 2.376 122 N HA -0.075 4.664 4.740 -0.002 0.000 0.177 122 N C 1.092 176.193 175.510 -0.682 0.000 1.024 122 N CA 1.095 53.934 53.050 -0.352 0.000 0.893 122 N CB -0.132 38.095 38.487 -0.434 0.000 0.980 122 N HN 0.382 nan 8.380 nan 0.000 0.439 123 H N -2.725 116.306 119.070 -0.064 0.000 3.535 123 H HA 0.238 4.793 4.556 -0.002 0.000 0.260 123 H C 0.448 175.441 175.328 -0.559 0.000 1.173 123 H CA -0.039 55.839 56.048 -0.284 0.000 1.168 123 H CB 0.551 30.139 29.762 -0.290 0.000 1.568 123 H HN 0.107 nan 8.280 nan 0.000 0.602 124 F N -0.494 119.429 119.950 -0.045 0.000 2.421 124 F HA 0.234 4.760 4.527 -0.002 0.000 0.270 124 F C 0.776 176.658 175.800 0.136 0.000 0.894 124 F CA -0.379 57.624 58.000 0.006 0.000 1.128 124 F CB 0.032 38.977 39.000 -0.091 0.000 1.011 124 F HN -0.161 nan 8.300 nan 0.000 0.788 125 F N 3.577 123.584 119.950 0.095 0.000 2.569 125 F HA -0.004 4.522 4.527 -0.002 0.000 0.395 125 F C 0.963 176.818 175.800 0.092 0.000 1.028 125 F CA -0.081 57.937 58.000 0.029 0.000 1.158 125 F CB 0.114 39.000 39.000 -0.190 0.000 1.023 125 F HN -0.105 nan 8.300 nan 0.000 0.547 126 R N 3.952 124.658 120.500 0.343 0.000 2.229 126 R HA 0.579 4.918 4.340 -0.002 0.000 0.328 126 R C -0.485 175.943 176.300 0.214 0.000 1.009 126 R CA -0.535 55.728 56.100 0.271 0.000 0.864 126 R CB 0.928 31.397 30.300 0.282 0.000 1.085 126 R HN 0.692 nan 8.270 nan 0.000 0.453 127 A N 4.140 127.079 122.820 0.198 0.000 2.272 127 A HA 0.264 4.583 4.320 -0.002 0.000 0.275 127 A C -0.125 177.525 177.584 0.110 0.000 1.096 127 A CA -0.633 51.489 52.037 0.142 0.000 0.822 127 A CB 0.391 19.459 19.000 0.112 0.000 1.088 127 A HN 0.917 nan 8.150 nan 0.000 0.495 128 R N 0.347 120.891 120.500 0.073 0.000 2.585 128 R HA 0.089 4.428 4.340 -0.002 0.000 0.275 128 R C -0.137 176.174 176.300 0.017 0.000 1.018 128 R CA 1.045 57.168 56.100 0.040 0.000 1.072 128 R CB -0.113 30.207 30.300 0.034 0.000 0.953 128 R HN 0.986 nan 8.270 nan 0.000 0.419 129 N N 0.005 118.681 118.700 -0.040 0.000 3.278 129 N HA 0.033 4.771 4.740 -0.002 0.000 0.307 129 N C 0.022 175.492 175.510 -0.066 0.000 1.551 129 N CA -0.879 52.115 53.050 -0.092 0.000 0.794 129 N CB 0.581 38.867 38.487 -0.335 0.000 1.770 129 N HN 0.578 nan 8.380 nan 0.000 0.612 130 E N -0.744 119.415 120.200 -0.069 0.000 2.110 130 E HA -0.259 4.089 4.350 -0.002 0.000 0.193 130 E C 0.937 177.514 176.600 -0.037 0.000 0.988 130 E CA 1.576 57.956 56.400 -0.034 0.000 0.804 130 E CB 0.044 29.732 29.700 -0.021 0.000 0.745 130 E HN 0.594 nan 8.360 nan 0.000 0.458 131 Q N 0.768 120.525 119.800 -0.072 0.000 2.137 131 Q HA 0.056 4.395 4.340 -0.002 0.000 0.198 131 Q C -0.093 175.884 176.000 -0.038 0.000 0.960 131 Q CA 1.510 57.281 55.803 -0.053 0.000 0.847 131 Q CB 0.240 28.937 28.738 -0.068 0.000 0.915 131 Q HN 0.462 nan 8.270 nan 0.000 0.448 132 D N -3.688 116.683 120.400 -0.049 0.000 2.643 132 D HA 0.353 4.992 4.640 -0.002 0.000 0.283 132 D C 0.294 176.593 176.300 -0.001 0.000 1.242 132 D CA -0.559 53.432 54.000 -0.015 0.000 0.863 132 D CB 0.165 40.959 40.800 -0.009 0.000 1.382 132 D HN -0.063 nan 8.370 nan 0.000 0.444 133 G N -1.178 107.641 108.800 0.031 0.000 2.882 133 G HA2 0.432 4.390 3.960 -0.002 0.000 0.206 133 G HA3 0.432 4.390 3.960 -0.002 0.000 0.206 133 G C 0.984 175.921 174.900 0.062 0.000 1.155 133 G CA 0.376 45.505 45.100 0.048 0.000 0.800 133 G HN 1.099 nan 8.290 nan 0.000 0.524 134 G N 0.085 108.917 108.800 0.053 0.000 2.698 134 G HA2 -0.224 3.735 3.960 -0.002 0.000 0.233 134 G HA3 -0.224 3.735 3.960 -0.002 0.000 0.233 134 G C -0.672 174.298 174.900 0.117 0.000 1.352 134 G CA -0.280 44.871 45.100 0.085 0.000 0.879 134 G HN 0.257 nan 8.290 nan 0.000 0.567 135 D N 0.479 120.969 120.400 0.150 0.000 2.389 135 D HA 0.397 5.036 4.640 -0.002 0.000 0.247 135 D C 0.749 177.138 176.300 0.147 0.000 1.128 135 D CA 0.194 54.299 54.000 0.175 0.000 0.884 135 D CB 0.831 41.814 40.800 0.304 0.000 1.194 135 D HN 0.459 nan 8.370 nan 0.000 0.441 136 L N 2.189 123.515 121.223 0.172 0.000 2.270 136 L HA 0.258 4.596 4.340 -0.002 0.000 0.286 136 L C -0.326 176.659 176.870 0.190 0.000 1.059 136 L CA -0.802 54.176 54.840 0.230 0.000 0.839 136 L CB 0.807 42.966 42.059 0.167 0.000 1.221 136 L HN -0.050 nan 8.230 nan 0.000 0.431 137 V N 3.321 123.303 119.914 0.114 0.000 2.364 137 V HA 0.161 4.280 4.120 -0.002 0.000 0.272 137 V C -0.402 175.717 176.094 0.043 0.000 1.036 137 V CA -0.444 61.795 62.300 -0.102 0.000 0.880 137 V CB 0.762 32.010 31.823 -0.957 0.000 0.991 137 V HN 0.397 nan 8.190 nan 0.000 0.460 138 Y N 4.922 125.257 120.300 0.058 0.000 2.714 138 Y HA 0.417 4.966 4.550 -0.002 0.000 0.333 138 Y C 0.365 176.404 175.900 0.231 0.000 1.220 138 Y CA -1.121 57.090 58.100 0.185 0.000 1.513 138 Y CB -0.409 38.086 38.460 0.059 0.000 1.435 138 Y HN 0.506 nan 8.280 nan 0.000 0.489 139 F N 1.065 121.219 119.950 0.341 0.000 2.607 139 F HA -0.027 4.499 4.527 -0.002 0.000 0.374 139 F C 1.104 177.027 175.800 0.206 0.000 1.104 139 F CA -0.001 58.153 58.000 0.257 0.000 1.296 139 F CB 0.451 39.559 39.000 0.180 0.000 1.085 139 F HN 0.339 nan 8.300 nan 0.000 0.584 140 Q N 2.859 122.911 119.800 0.420 0.000 2.274 140 Q HA 0.058 4.397 4.340 -0.002 0.000 0.280 140 Q C 1.385 177.431 176.000 0.076 0.000 1.047 140 Q CA 0.317 56.256 55.803 0.226 0.000 0.907 140 Q CB 1.061 29.917 28.738 0.197 0.000 1.171 140 Q HN 0.969 nan 8.270 nan 0.000 0.381 141 G N 3.975 112.795 108.800 0.033 0.000 2.599 141 G HA2 -0.339 3.620 3.960 -0.002 0.000 0.219 141 G HA3 -0.339 3.620 3.960 -0.002 0.000 0.219 141 G C 0.925 175.881 174.900 0.094 0.000 1.193 141 G CA 1.258 46.331 45.100 -0.044 0.000 0.778 141 G HN 0.982 nan 8.290 nan 0.000 0.589 142 H N 0.561 119.635 119.070 0.008 0.000 2.543 142 H HA 0.151 4.706 4.556 -0.002 0.000 0.269 142 H C 1.691 177.118 175.328 0.166 0.000 1.005 142 H CA 0.642 56.791 56.048 0.168 0.000 1.146 142 H CB -0.402 29.260 29.762 -0.166 0.000 1.353 142 H HN 0.559 nan 8.280 nan 0.000 0.595 143 I N -0.846 119.677 120.570 -0.078 0.000 3.904 143 I HA 0.167 4.336 4.170 -0.002 0.000 0.333 143 I C 1.855 177.835 176.117 -0.228 0.000 1.361 143 I CA -0.081 61.187 61.300 -0.054 0.000 1.116 143 I CB 0.035 38.074 38.000 0.065 0.000 1.028 143 I HN 0.067 nan 8.210 nan 0.000 0.398 144 S N 1.333 116.943 115.700 -0.149 0.000 2.387 144 S HA -0.048 4.421 4.470 -0.002 0.000 0.230 144 S C -0.360 173.941 174.600 -0.499 0.000 1.035 144 S CA 1.141 59.160 58.200 -0.300 0.000 1.014 144 S CB -2.127 60.922 63.200 -0.252 0.000 0.836 144 S HN 0.366 nan 8.310 nan 0.000 0.466 145 P HA 0.027 nan 4.420 nan 0.000 0.218 145 P C 1.789 178.759 177.300 -0.550 0.000 1.148 145 P CA 1.588 64.468 63.100 -0.368 0.000 0.822 145 P CB -0.662 30.831 31.700 -0.345 0.000 0.784 146 G N -0.645 107.539 108.800 -1.027 0.000 2.403 146 G HA2 -0.166 3.793 3.960 -0.002 0.000 0.216 146 G HA3 -0.166 3.793 3.960 -0.002 0.000 0.216 146 G C 1.557 175.981 174.900 -0.793 0.000 1.154 146 G CA 0.401 44.484 45.100 -1.695 0.000 0.784 146 G HN 0.144 nan 8.290 nan 0.000 0.538 147 V N -0.104 119.439 119.914 -0.618 0.000 2.358 147 V HA -0.168 3.951 4.120 -0.002 0.000 0.246 147 V C 2.341 178.317 176.094 -0.197 0.000 1.047 147 V CA 1.329 63.385 62.300 -0.406 0.000 1.035 147 V CB -0.768 30.798 31.823 -0.429 0.000 0.658 147 V HN 0.518 nan 8.190 nan 0.000 0.452 148 Y N 0.281 120.475 120.300 -0.177 0.000 2.200 148 Y HA -0.185 4.363 4.550 -0.002 0.000 0.290 148 Y C 2.627 178.422 175.900 -0.175 0.000 1.137 148 Y CA 0.704 58.693 58.100 -0.186 0.000 1.163 148 Y CB -0.361 37.975 38.460 -0.206 0.000 0.988 148 Y HN 0.249 nan 8.280 nan 0.000 0.518 149 A N 0.582 123.367 122.820 -0.058 0.000 1.908 149 A HA -0.247 4.072 4.320 -0.002 0.000 0.218 149 A C 2.190 179.796 177.584 0.036 0.000 1.181 149 A CA 1.892 53.907 52.037 -0.038 0.000 0.627 149 A CB -0.710 18.241 19.000 -0.081 0.000 0.818 149 A HN 0.426 nan 8.150 nan 0.000 0.445 150 R N -0.507 119.955 120.500 -0.062 0.000 2.075 150 R HA -0.039 4.299 4.340 -0.002 0.000 0.232 150 R C 2.322 178.570 176.300 -0.086 0.000 1.126 150 R CA 1.348 57.386 56.100 -0.104 0.000 0.963 150 R CB -0.416 29.701 30.300 -0.305 0.000 0.858 150 R HN 0.416 nan 8.270 nan 0.000 0.435 151 A N 0.642 123.435 122.820 -0.045 0.000 1.940 151 A HA -0.206 4.113 4.320 -0.002 0.000 0.219 151 A C 1.965 179.538 177.584 -0.018 0.000 1.176 151 A CA 1.371 53.410 52.037 0.003 0.000 0.631 151 A CB -0.804 18.298 19.000 0.171 0.000 0.814 151 A HN 0.564 nan 8.150 nan 0.000 0.446 152 F N 0.061 119.936 119.950 -0.124 0.000 2.102 152 F HA -0.135 4.391 4.527 -0.002 0.000 0.298 152 F C 1.761 177.498 175.800 -0.106 0.000 1.105 152 F CA 1.606 59.513 58.000 -0.155 0.000 1.239 152 F CB -0.356 38.506 39.000 -0.231 0.000 0.991 152 F HN 0.161 nan 8.300 nan 0.000 0.474 153 L N 0.933 122.048 121.223 -0.180 0.000 2.131 153 L HA -0.166 4.172 4.340 -0.002 0.000 0.210 153 L C 2.076 178.829 176.870 -0.196 0.000 1.092 153 L CA 1.768 56.480 54.840 -0.213 0.000 0.759 153 L CB -1.090 40.973 42.059 0.007 0.000 0.903 153 L HN 0.258 nan 8.230 nan 0.000 0.435 154 E N -1.082 119.006 120.200 -0.188 0.000 2.511 154 E HA 0.099 4.447 4.350 -0.002 0.000 0.196 154 E C 1.242 177.760 176.600 -0.138 0.000 1.066 154 E CA 0.508 56.791 56.400 -0.195 0.000 0.871 154 E CB -0.143 29.425 29.700 -0.219 0.000 0.863 154 E HN 0.549 nan 8.360 nan 0.000 0.520 155 G N 1.709 110.376 108.800 -0.222 0.000 2.147 155 G HA2 -0.344 3.615 3.960 -0.002 0.000 0.244 155 G HA3 -0.344 3.615 3.960 -0.002 0.000 0.244 155 G C 0.813 175.601 174.900 -0.186 0.000 1.005 155 G CA 0.396 45.365 45.100 -0.218 0.000 0.713 155 G HN 0.257 nan 8.290 nan 0.000 0.515 156 R N -1.090 119.305 120.500 -0.174 0.000 2.254 156 R HA 0.378 4.717 4.340 -0.002 0.000 0.195 156 R C 0.862 177.120 176.300 -0.070 0.000 0.957 156 R CA 0.493 56.523 56.100 -0.116 0.000 1.024 156 R CB 0.343 30.593 30.300 -0.085 0.000 0.952 156 R HN 0.438 nan 8.270 nan 0.000 0.484 157 L N 0.388 121.572 121.223 -0.064 0.000 2.388 157 L HA 0.340 4.679 4.340 -0.002 0.000 0.264 157 L C 0.217 177.123 176.870 0.061 0.000 0.998 157 L CA -0.923 53.883 54.840 -0.056 0.000 0.817 157 L CB 2.256 44.246 42.059 -0.116 0.000 1.338 157 L HN -0.018 nan 8.230 nan 0.000 0.414 158 T N -2.774 111.796 114.554 0.028 0.000 2.912 158 T HA 0.165 4.513 4.350 -0.002 0.000 0.280 158 T C 0.598 175.340 174.700 0.070 0.000 0.989 158 T CA -0.459 61.701 62.100 0.100 0.000 0.995 158 T CB 1.678 70.556 68.868 0.017 0.000 1.077 158 T HN 0.719 nan 8.240 nan 0.000 0.531 159 Q N 0.156 120.020 119.800 0.106 0.000 2.124 159 Q HA -0.183 4.155 4.340 -0.002 0.000 0.202 159 Q C 2.114 178.038 176.000 -0.127 0.000 0.977 159 Q CA 2.018 57.729 55.803 -0.154 0.000 0.850 159 Q CB -0.184 28.592 28.738 0.064 0.000 0.901 159 Q HN 0.934 nan 8.270 nan 0.000 0.429 160 E N -0.228 119.944 120.200 -0.047 0.000 2.110 160 E HA -0.257 4.092 4.350 -0.002 0.000 0.193 160 E C 1.904 178.451 176.600 -0.088 0.000 0.988 160 E CA 1.201 57.574 56.400 -0.045 0.000 0.804 160 E CB -0.228 29.456 29.700 -0.028 0.000 0.745 160 E HN 0.472 nan 8.360 nan 0.000 0.458 161 Q N 0.664 120.386 119.800 -0.131 0.000 2.079 161 Q HA -0.042 4.297 4.340 -0.002 0.000 0.200 161 Q C 2.463 178.325 176.000 -0.230 0.000 0.974 161 Q CA 1.271 56.964 55.803 -0.184 0.000 0.840 161 Q CB -0.071 28.531 28.738 -0.226 0.000 0.898 161 Q HN 0.359 nan 8.270 nan 0.000 0.430 162 L N 0.803 121.834 121.223 -0.320 0.000 2.083 162 L HA -0.208 4.131 4.340 -0.002 0.000 0.209 162 L C 1.526 178.323 176.870 -0.122 0.000 1.083 162 L CA 0.875 55.488 54.840 -0.379 0.000 0.752 162 L CB -0.352 41.167 42.059 -0.899 0.000 0.899 162 L HN 0.206 nan 8.230 nan 0.000 0.433 163 D N -0.238 120.128 120.400 -0.056 0.000 2.348 163 D HA -0.091 4.548 4.640 -0.002 0.000 0.216 163 D C 1.121 177.430 176.300 0.015 0.000 0.970 163 D CA 0.718 54.743 54.000 0.042 0.000 0.889 163 D CB -0.081 40.746 40.800 0.046 0.000 0.912 163 D HN 0.271 nan 8.370 nan 0.000 0.524 164 N N 0.222 118.909 118.700 -0.021 0.000 2.273 164 N HA -0.008 4.731 4.740 -0.002 0.000 0.231 164 N C -0.167 175.331 175.510 -0.020 0.000 1.134 164 N CA -0.340 52.691 53.050 -0.032 0.000 0.856 164 N CB 0.066 38.516 38.487 -0.062 0.000 1.068 164 N HN 0.085 nan 8.380 nan 0.000 0.510 165 F N 2.591 122.457 119.950 -0.140 0.000 2.590 165 F HA -0.019 4.506 4.527 -0.002 0.000 0.389 165 F C 1.183 176.934 175.800 -0.081 0.000 1.049 165 F CA 0.348 58.267 58.000 -0.134 0.000 1.199 165 F CB 0.202 39.146 39.000 -0.093 0.000 1.058 165 F HN 0.145 nan 8.300 nan 0.000 0.556 166 R N 2.871 122.995 120.500 -0.627 0.000 3.878 166 R HA -0.215 4.124 4.340 -0.002 0.000 0.330 166 R C -0.720 175.435 176.300 -0.241 0.000 1.186 166 R CA 1.002 56.779 56.100 -0.538 0.000 0.885 166 R CB -1.827 28.033 30.300 -0.733 0.000 1.377 166 R HN 0.799 nan 8.270 nan 0.000 0.523 167 Q N -0.182 119.527 119.800 -0.152 0.000 2.891 167 Q HA 0.146 4.485 4.340 -0.002 0.000 0.242 167 Q C -0.133 175.845 176.000 -0.038 0.000 0.959 167 Q CA -0.266 55.496 55.803 -0.069 0.000 0.707 167 Q CB 1.314 30.021 28.738 -0.052 0.000 1.283 167 Q HN 0.278 nan 8.270 nan 0.000 0.480 168 E N 0.272 120.456 120.200 -0.027 0.000 2.307 168 E HA -0.029 4.320 4.350 -0.002 0.000 0.195 168 E C 1.600 178.208 176.600 0.013 0.000 0.975 168 E CA 0.297 56.690 56.400 -0.012 0.000 0.878 168 E CB 0.582 30.271 29.700 -0.017 0.000 0.845 168 E HN 0.209 nan 8.360 nan 0.000 0.488 169 V N 1.546 121.475 119.914 0.025 0.000 2.313 169 V HA -0.291 3.827 4.120 -0.002 0.000 0.253 169 V C 1.496 177.526 176.094 -0.106 0.000 1.070 169 V CA 2.150 64.431 62.300 -0.031 0.000 1.057 169 V CB -0.666 31.136 31.823 -0.036 0.000 0.653 169 V HN 0.334 nan 8.190 nan 0.000 0.450 170 H N -0.555 118.497 119.070 -0.031 0.000 2.543 170 H HA 0.360 4.915 4.556 -0.002 0.000 0.269 170 H C 1.689 177.000 175.328 -0.029 0.000 1.005 170 H CA 0.734 56.765 56.048 -0.028 0.000 1.146 170 H CB 0.058 29.803 29.762 -0.029 0.000 1.353 170 H HN 0.497 nan 8.280 nan 0.000 0.595 171 G N 0.524 109.347 108.800 0.038 0.000 2.317 171 G HA2 -0.336 3.622 3.960 -0.002 0.000 0.227 171 G HA3 -0.336 3.622 3.960 -0.002 0.000 0.227 171 G C 0.785 175.681 174.900 -0.007 0.000 1.042 171 G CA 0.168 45.273 45.100 0.008 0.000 0.623 171 G HN 0.514 nan 8.290 nan 0.000 0.509 172 N N 1.142 119.839 118.700 -0.005 0.000 2.635 172 N HA 0.471 5.210 4.740 -0.002 0.000 0.307 172 N C 0.727 176.196 175.510 -0.069 0.000 1.433 172 N CA 0.480 53.506 53.050 -0.040 0.000 0.973 172 N CB 0.015 38.483 38.487 -0.033 0.000 1.304 172 N HN 0.595 nan 8.380 nan 0.000 0.507 173 G N 0.079 108.834 108.800 -0.074 0.000 3.016 173 G HA2 0.660 4.619 3.960 -0.002 0.000 0.270 173 G HA3 0.660 4.619 3.960 -0.002 0.000 0.270 173 G C -1.019 173.781 174.900 -0.166 0.000 1.352 173 G CA -0.480 44.556 45.100 -0.107 0.000 1.060 173 G HN 0.122 nan 8.290 nan 0.000 0.538 174 L N 0.387 121.491 121.223 -0.199 0.000 2.386 174 L HA 0.419 4.758 4.340 -0.002 0.000 0.271 174 L C 0.184 176.997 176.870 -0.095 0.000 0.993 174 L CA -0.775 53.901 54.840 -0.274 0.000 0.819 174 L CB 2.272 43.930 42.059 -0.668 0.000 1.294 174 L HN 0.413 nan 8.230 nan 0.000 0.414 175 S N 0.111 115.877 115.700 0.109 0.000 2.579 175 S HA 0.031 4.500 4.470 -0.002 0.000 0.275 175 S C 1.249 175.885 174.600 0.060 0.000 1.345 175 S CA -0.156 58.123 58.200 0.132 0.000 1.031 175 S CB 1.466 64.840 63.200 0.291 0.000 0.892 175 S HN 0.844 nan 8.310 nan 0.000 0.529 176 S N 1.376 116.950 115.700 -0.210 0.000 2.359 176 S HA -0.087 4.381 4.470 -0.002 0.000 0.224 176 S C 0.221 174.453 174.600 -0.614 0.000 1.035 176 S CA 0.963 58.802 58.200 -0.601 0.000 1.018 176 S CB -0.526 62.133 63.200 -0.902 0.000 0.876 176 S HN 0.736 nan 8.310 nan 0.000 0.448 177 Y N 0.421 120.654 120.300 -0.111 0.000 2.698 177 Y HA 0.545 5.094 4.550 -0.002 0.000 0.332 177 Y C -2.927 172.336 175.900 -1.062 0.000 1.119 177 Y CA -3.257 54.548 58.100 -0.491 0.000 1.109 177 Y CB 0.590 38.803 38.460 -0.412 0.000 1.308 177 Y HN -0.181 nan 8.280 nan 0.000 0.499 178 P HA 0.050 nan 4.420 nan 0.000 0.263 178 P C -1.267 175.575 177.300 -0.763 0.000 1.276 178 P CA 0.713 62.849 63.100 -1.607 0.000 0.986 178 P CB -0.129 30.939 31.700 -1.053 0.000 1.105 179 H N 4.345 123.315 119.070 -0.168 0.000 2.791 179 H HA 0.199 4.754 4.556 -0.002 0.000 0.272 179 H C -1.897 173.545 175.328 0.190 0.000 1.188 179 H CA -2.116 53.972 56.048 0.067 0.000 1.436 179 H CB 1.232 31.044 29.762 0.083 0.000 1.467 179 H HN 0.216 nan 8.280 nan 0.000 0.500 180 P HA -0.215 nan 4.420 nan 0.000 0.216 180 P C 1.838 179.238 177.300 0.167 0.000 1.153 180 P CA 1.386 64.612 63.100 0.210 0.000 0.858 180 P CB 0.630 32.390 31.700 0.100 0.000 0.789 181 K N -0.025 120.454 120.400 0.132 0.000 2.160 181 K HA -0.130 4.189 4.320 -0.002 0.000 0.206 181 K C 1.786 178.436 176.600 0.084 0.000 1.047 181 K CA 1.569 57.902 56.287 0.076 0.000 0.930 181 K CB -1.061 31.447 32.500 0.013 0.000 0.720 181 K HN 0.115 nan 8.250 nan 0.000 0.450 182 L N -1.024 120.281 121.223 0.138 0.000 2.249 182 L HA 0.194 4.533 4.340 -0.002 0.000 0.207 182 L C 0.857 177.818 176.870 0.150 0.000 1.090 182 L CA 0.366 55.284 54.840 0.130 0.000 0.802 182 L CB 0.033 42.187 42.059 0.158 0.000 0.947 182 L HN 0.100 nan 8.230 nan 0.000 0.453 183 M N 0.911 120.648 119.600 0.228 0.000 2.389 183 M HA 0.218 4.696 4.480 -0.002 0.000 0.206 183 M C -1.831 174.593 176.300 0.207 0.000 0.976 183 M CA -1.204 54.227 55.300 0.219 0.000 0.648 183 M CB 1.582 34.379 32.600 0.328 0.000 1.474 183 M HN -0.232 nan 8.290 nan 0.000 0.398 184 P HA -0.156 nan 4.420 nan 0.000 0.223 184 P C 0.315 177.658 177.300 0.072 0.000 1.144 184 P CA 1.461 64.618 63.100 0.095 0.000 0.783 184 P CB 0.268 32.010 31.700 0.069 0.000 0.771 185 E N -3.150 117.100 120.200 0.084 0.000 2.526 185 E HA 0.134 4.483 4.350 -0.002 0.000 0.208 185 E C 0.959 177.601 176.600 0.070 0.000 0.997 185 E CA -0.231 56.204 56.400 0.059 0.000 0.961 185 E CB 0.086 29.817 29.700 0.051 0.000 1.030 185 E HN 0.207 nan 8.360 nan 0.000 0.483 186 F N -0.619 119.270 119.950 -0.101 0.000 2.534 186 F HA 0.261 4.787 4.527 -0.002 0.000 0.274 186 F C -0.198 175.437 175.800 -0.275 0.000 0.917 186 F CA -0.187 57.663 58.000 -0.250 0.000 1.145 186 F CB 0.317 39.089 39.000 -0.380 0.000 1.145 186 F HN -0.147 nan 8.300 nan 0.000 0.746 187 W N 2.024 123.428 121.300 0.172 0.000 2.184 187 W HA 0.339 4.998 4.660 -0.002 0.000 0.338 187 W C 1.031 177.450 176.519 -0.168 0.000 1.257 187 W CA -0.153 57.193 57.345 0.001 0.000 1.243 187 W CB 0.783 30.315 29.460 0.120 0.000 1.122 187 W HN 0.149 nan 8.180 nan 0.000 0.585 188 Q N 0.626 120.412 119.800 -0.024 0.000 2.534 188 Q HA 0.192 4.530 4.340 -0.002 0.000 0.252 188 Q C -0.528 174.956 176.000 -0.860 0.000 0.850 188 Q CA 0.275 55.709 55.803 -0.616 0.000 0.974 188 Q CB 0.677 28.730 28.738 -1.142 0.000 1.205 188 Q HN 0.371 nan 8.270 nan 0.000 0.593 189 F N 1.651 121.588 119.950 -0.021 0.000 2.499 189 F HA 0.410 4.935 4.527 -0.002 0.000 0.333 189 F C -2.412 173.371 175.800 -0.027 0.000 1.138 189 F CA -2.742 55.176 58.000 -0.138 0.000 0.945 189 F CB 1.476 40.079 39.000 -0.662 0.000 1.181 189 F HN -0.210 nan 8.300 nan 0.000 0.435 190 P HA 0.092 nan 4.420 nan 0.000 0.269 190 P C 0.639 178.042 177.300 0.173 0.000 1.263 190 P CA 0.113 63.301 63.100 0.148 0.000 0.813 190 P CB 0.612 32.447 31.700 0.226 0.000 0.868 191 T N -2.076 112.534 114.554 0.093 0.000 2.985 191 T HA 0.013 4.361 4.350 -0.002 0.000 0.254 191 T C 1.400 176.119 174.700 0.032 0.000 1.021 191 T CA 0.177 62.349 62.100 0.120 0.000 0.957 191 T CB -0.671 68.298 68.868 0.168 0.000 1.047 191 T HN 0.070 nan 8.240 nan 0.000 0.511 192 V N 0.384 120.260 119.914 -0.064 0.000 2.469 192 V HA -0.029 4.089 4.120 -0.002 0.000 0.251 192 V C 1.697 177.735 176.094 -0.094 0.000 1.064 192 V CA 1.215 63.401 62.300 -0.190 0.000 1.066 192 V CB -1.365 30.175 31.823 -0.471 0.000 0.667 192 V HN 0.494 nan 8.190 nan 0.000 0.461 193 S N 1.380 117.089 115.700 0.014 0.000 2.498 193 S HA 0.403 4.872 4.470 -0.002 0.000 0.314 193 S C 0.212 174.829 174.600 0.028 0.000 1.141 193 S CA -0.432 57.787 58.200 0.031 0.000 1.087 193 S CB -0.752 62.501 63.200 0.088 0.000 1.178 193 S HN 0.444 nan 8.310 nan 0.000 0.533 194 M N 3.946 123.545 119.600 -0.000 0.000 2.246 194 M HA 0.186 4.664 4.480 -0.002 0.000 0.327 194 M C 1.696 178.005 176.300 0.015 0.000 1.090 194 M CA 1.498 56.803 55.300 0.008 0.000 1.087 194 M CB 0.018 32.615 32.600 -0.006 0.000 1.587 194 M HN 0.929 nan 8.290 nan 0.000 0.444 195 G N 1.376 110.183 108.800 0.012 0.000 2.317 195 G HA2 -0.255 3.704 3.960 -0.002 0.000 0.227 195 G HA3 -0.255 3.704 3.960 -0.002 0.000 0.227 195 G C 0.633 175.549 174.900 0.027 0.000 1.042 195 G CA 0.291 45.397 45.100 0.011 0.000 0.623 195 G HN 0.639 nan 8.290 nan 0.000 0.509 196 L N 1.193 122.445 121.223 0.049 0.000 2.179 196 L HA 0.185 4.523 4.340 -0.002 0.000 0.208 196 L C 3.068 179.989 176.870 0.085 0.000 1.096 196 L CA 1.438 56.323 54.840 0.076 0.000 0.779 196 L CB -0.837 41.287 42.059 0.108 0.000 0.922 196 L HN 0.378 nan 8.230 nan 0.000 0.443 197 G N 1.319 110.169 108.800 0.082 0.000 2.421 197 G HA2 -0.179 3.780 3.960 -0.002 0.000 0.216 197 G HA3 -0.179 3.780 3.960 -0.002 0.000 0.216 197 G C -0.441 174.379 174.900 -0.132 0.000 1.171 197 G CA 0.724 45.871 45.100 0.079 0.000 0.775 197 G HN 0.310 nan 8.290 nan 0.000 0.543 198 P HA -0.081 nan 4.420 nan 0.000 0.216 198 P C 2.018 179.368 177.300 0.083 0.000 1.153 198 P CA 0.871 63.831 63.100 -0.234 0.000 0.848 198 P CB 0.005 31.525 31.700 -0.300 0.000 0.787 199 I N -0.393 120.240 120.570 0.105 0.000 2.500 199 I HA -0.036 4.133 4.170 -0.002 0.000 0.252 199 I C 2.295 178.533 176.117 0.201 0.000 1.142 199 I CA 1.385 62.808 61.300 0.204 0.000 1.451 199 I CB -0.657 37.444 38.000 0.169 0.000 1.093 199 I HN -0.111 nan 8.210 nan 0.000 0.430 200 G N 0.316 109.161 108.800 0.075 0.000 2.418 200 G HA2 -0.265 3.693 3.960 -0.002 0.000 0.217 200 G HA3 -0.265 3.693 3.960 -0.002 0.000 0.217 200 G C 1.729 176.570 174.900 -0.099 0.000 1.158 200 G CA 0.700 45.842 45.100 0.070 0.000 0.771 200 G HN 0.537 nan 8.290 nan 0.000 0.545 201 A N 0.719 123.261 122.820 -0.464 0.000 1.898 201 A HA 0.074 4.393 4.320 -0.002 0.000 0.216 201 A C 2.389 179.867 177.584 -0.176 0.000 1.181 201 A CA 1.174 52.796 52.037 -0.692 0.000 0.620 201 A CB -0.341 18.164 19.000 -0.825 0.000 0.819 201 A HN 0.373 nan 8.150 nan 0.000 0.442 202 I N -1.891 118.682 120.570 0.006 0.000 2.163 202 I HA -0.311 3.858 4.170 -0.002 0.000 0.243 202 I C 2.270 178.261 176.117 -0.210 0.000 1.085 202 I CA 1.650 62.910 61.300 -0.066 0.000 1.347 202 I CB -0.405 37.559 38.000 -0.060 0.000 1.044 202 I HN 0.417 nan 8.210 nan 0.000 0.408 203 Y N 0.095 120.394 120.300 -0.002 0.000 2.457 203 Y HA -0.199 4.349 4.550 -0.003 0.000 0.292 203 Y C 2.593 178.522 175.900 0.048 0.000 1.125 203 Y CA 0.920 59.031 58.100 0.019 0.000 1.254 203 Y CB -0.314 38.147 38.460 0.003 0.000 1.012 203 Y HN 0.202 nan 8.280 nan 0.000 0.555 204 Q N 0.718 120.587 119.800 0.116 0.000 2.079 204 Q HA -0.109 4.229 4.340 -0.002 0.000 0.200 204 Q C 2.319 178.387 176.000 0.114 0.000 0.974 204 Q CA 1.772 57.651 55.803 0.128 0.000 0.840 204 Q CB -0.432 28.355 28.738 0.081 0.000 0.898 204 Q HN 0.351 nan 8.270 nan 0.000 0.430 205 A N 0.586 123.411 122.820 0.008 0.000 1.933 205 A HA -0.194 4.125 4.320 -0.002 0.000 0.218 205 A C 2.077 179.650 177.584 -0.019 0.000 1.175 205 A CA 1.745 53.761 52.037 -0.035 0.000 0.628 205 A CB -0.606 18.325 19.000 -0.116 0.000 0.814 205 A HN 0.416 nan 8.150 nan 0.000 0.444 206 K N -1.757 118.635 120.400 -0.014 0.000 2.097 206 K HA -0.118 4.201 4.320 -0.002 0.000 0.205 206 K C 1.710 178.379 176.600 0.115 0.000 1.050 206 K CA 1.420 57.724 56.287 0.027 0.000 0.938 206 K CB -0.292 32.193 32.500 -0.025 0.000 0.718 206 K HN 0.377 nan 8.250 nan 0.000 0.442 207 F N 1.470 121.425 119.950 0.007 0.000 2.186 207 F HA -0.081 4.445 4.527 -0.002 0.000 0.299 207 F C 1.546 177.382 175.800 0.061 0.000 1.090 207 F CA 1.116 59.127 58.000 0.018 0.000 1.307 207 F CB 0.000 39.008 39.000 0.013 0.000 1.019 207 F HN -0.036 nan 8.300 nan 0.000 0.489 208 L N -0.215 121.041 121.223 0.056 0.000 2.046 208 L HA -0.221 4.118 4.340 -0.002 0.000 0.208 208 L C 2.524 179.301 176.870 -0.156 0.000 1.077 208 L CA 1.110 55.922 54.840 -0.046 0.000 0.747 208 L CB -0.717 41.344 42.059 0.003 0.000 0.896 208 L HN -0.017 nan 8.230 nan 0.000 0.432 209 K N -0.343 119.973 120.400 -0.140 0.000 2.057 209 K HA -0.227 4.092 4.320 -0.002 0.000 0.207 209 K C 2.059 178.468 176.600 -0.318 0.000 1.049 209 K CA 1.514 57.640 56.287 -0.268 0.000 0.931 209 K CB -0.630 31.786 32.500 -0.141 0.000 0.714 209 K HN 0.254 nan 8.250 nan 0.000 0.440 210 Y N 2.050 122.132 120.300 -0.363 0.000 2.128 210 Y HA -0.210 4.339 4.550 -0.002 0.000 0.284 210 Y C 2.067 177.664 175.900 -0.505 0.000 1.154 210 Y CA 1.447 59.180 58.100 -0.612 0.000 1.149 210 Y CB -0.446 37.473 38.460 -0.900 0.000 0.976 210 Y HN -0.074 nan 8.280 nan 0.000 0.505 211 L N 0.075 120.978 121.223 -0.533 0.000 2.083 211 L HA -0.216 4.123 4.340 -0.002 0.000 0.209 211 L C 2.598 179.276 176.870 -0.320 0.000 1.083 211 L CA 1.966 56.520 54.840 -0.476 0.000 0.752 211 L CB -0.610 41.247 42.059 -0.337 0.000 0.899 211 L HN 0.347 nan 8.230 nan 0.000 0.433 212 E N -0.270 119.768 120.200 -0.270 0.000 2.047 212 E HA -0.219 4.130 4.350 -0.002 0.000 0.191 212 E C 2.064 178.604 176.600 -0.101 0.000 0.987 212 E CA 1.160 57.448 56.400 -0.187 0.000 0.799 212 E CB -0.030 29.544 29.700 -0.210 0.000 0.752 212 E HN 0.595 nan 8.360 nan 0.000 0.449 213 H N -0.705 118.304 119.070 -0.101 0.000 2.421 213 H HA 0.025 4.580 4.556 -0.001 0.000 0.298 213 H C 1.923 177.179 175.328 -0.119 0.000 1.087 213 H CA 0.577 56.600 56.048 -0.042 0.000 1.330 213 H CB 0.288 30.138 29.762 0.147 0.000 1.388 213 H HN -0.038 nan 8.280 nan 0.000 0.526 214 R N 0.156 120.554 120.500 -0.170 0.000 2.276 214 R HA 0.013 4.351 4.340 -0.002 0.000 0.203 214 R C 1.208 177.411 176.300 -0.162 0.000 1.017 214 R CA 0.745 56.688 56.100 -0.262 0.000 1.010 214 R CB -0.144 29.810 30.300 -0.577 0.000 0.900 214 R HN 0.563 nan 8.270 nan 0.000 0.469 215 G N 0.866 109.593 108.800 -0.122 0.000 2.143 215 G HA2 -0.264 3.695 3.960 -0.002 0.000 0.248 215 G HA3 -0.264 3.695 3.960 -0.002 0.000 0.248 215 G C 0.727 175.570 174.900 -0.095 0.000 0.991 215 G CA 0.403 45.453 45.100 -0.083 0.000 0.689 215 G HN 0.341 nan 8.290 nan 0.000 0.522 216 L N -1.168 119.972 121.223 -0.138 0.000 2.202 216 L HA 0.394 4.733 4.340 -0.002 0.000 0.205 216 L C 1.290 178.109 176.870 -0.084 0.000 1.083 216 L CA 1.370 56.140 54.840 -0.117 0.000 0.790 216 L CB 0.204 42.168 42.059 -0.160 0.000 0.942 216 L HN 0.271 nan 8.230 nan 0.000 0.452 217 K N -0.232 120.110 120.400 -0.096 0.000 2.569 217 K HA 0.086 4.405 4.320 -0.002 0.000 0.259 217 K C -1.707 174.851 176.600 -0.070 0.000 0.932 217 K CA -0.647 55.601 56.287 -0.065 0.000 0.833 217 K CB 1.851 34.324 32.500 -0.046 0.000 1.340 217 K HN -0.270 nan 8.250 nan 0.000 0.429 218 D N 2.560 122.931 120.400 -0.049 0.000 2.374 218 D HA 0.051 4.689 4.640 -0.002 0.000 0.240 218 D C 0.475 176.750 176.300 -0.042 0.000 1.229 218 D CA 0.105 54.077 54.000 -0.046 0.000 0.895 218 D CB 0.902 41.684 40.800 -0.031 0.000 1.046 218 D HN 0.535 nan 8.370 nan 0.000 0.498 219 T N -0.578 113.941 114.554 -0.057 0.000 3.145 219 T HA 0.008 4.357 4.350 -0.002 0.000 0.255 219 T C 1.694 176.369 174.700 -0.041 0.000 1.039 219 T CA 0.225 62.299 62.100 -0.042 0.000 0.928 219 T CB -0.215 68.622 68.868 -0.052 0.000 1.029 219 T HN 0.206 nan 8.240 nan 0.000 0.554 220 S N 2.317 117.990 115.700 -0.044 0.000 2.419 220 S HA -0.127 4.342 4.470 -0.002 0.000 0.235 220 S C 1.680 176.271 174.600 -0.015 0.000 1.019 220 S CA 0.660 58.838 58.200 -0.037 0.000 0.982 220 S CB -0.527 62.655 63.200 -0.030 0.000 0.789 220 S HN 0.606 nan 8.310 nan 0.000 0.490 221 K N 0.922 121.323 120.400 0.002 0.000 2.444 221 K HA 0.202 4.521 4.320 -0.002 0.000 0.193 221 K C 0.282 176.910 176.600 0.047 0.000 1.024 221 K CA 0.083 56.388 56.287 0.030 0.000 1.077 221 K CB 0.136 32.659 32.500 0.039 0.000 0.833 221 K HN 0.554 nan 8.250 nan 0.000 0.517 222 Q N 0.677 120.492 119.800 0.025 0.000 2.241 222 Q HA 0.207 4.545 4.340 -0.002 0.000 0.254 222 Q C -0.729 175.272 176.000 0.002 0.000 0.917 222 Q CA -0.067 55.759 55.803 0.038 0.000 0.919 222 Q CB 1.925 30.684 28.738 0.035 0.000 1.237 222 Q HN -0.090 nan 8.270 nan 0.000 0.434 223 T N 1.296 115.853 114.554 0.005 0.000 2.841 223 T HA 0.411 4.759 4.350 -0.002 0.000 0.283 223 T C -0.683 173.920 174.700 -0.162 0.000 1.000 223 T CA -0.556 61.457 62.100 -0.144 0.000 0.977 223 T CB 1.393 70.110 68.868 -0.252 0.000 0.979 223 T HN 0.240 nan 8.240 nan 0.000 0.446 224 V N 3.842 123.625 119.914 -0.218 0.000 2.370 224 V HA 0.396 4.515 4.120 -0.002 0.000 0.279 224 V C -1.131 174.859 176.094 -0.173 0.000 1.029 224 V CA -0.707 61.535 62.300 -0.097 0.000 0.870 224 V CB 0.364 32.146 31.823 -0.068 0.000 0.984 224 V HN 0.809 nan 8.190 nan 0.000 0.451 225 Y N 2.834 123.201 120.300 0.111 0.000 2.328 225 Y HA 0.676 5.225 4.550 -0.002 0.000 0.337 225 Y C 0.432 176.412 175.900 0.132 0.000 0.966 225 Y CA -0.601 57.572 58.100 0.121 0.000 1.136 225 Y CB 1.863 40.487 38.460 0.273 0.000 1.170 225 Y HN 0.657 nan 8.280 nan 0.000 0.470 226 A N 4.682 127.581 122.820 0.131 0.000 2.277 226 A HA 0.615 4.934 4.320 -0.002 0.000 0.318 226 A C -1.421 176.095 177.584 -0.113 0.000 1.339 226 A CA -0.491 51.534 52.037 -0.021 0.000 0.875 226 A CB -0.235 18.555 19.000 -0.349 0.000 1.158 226 A HN 0.632 nan 8.150 nan 0.000 0.514 227 F N 3.127 123.093 119.950 0.027 0.000 2.390 227 F HA 0.495 5.021 4.527 -0.002 0.000 0.361 227 F C 0.203 175.996 175.800 -0.013 0.000 1.124 227 F CA 0.038 58.050 58.000 0.019 0.000 1.149 227 F CB 0.884 39.959 39.000 0.125 0.000 1.160 227 F HN 0.392 nan 8.300 nan 0.000 0.501 228 L N 2.241 123.455 121.223 -0.014 0.000 2.303 228 L HA 0.848 5.187 4.340 -0.002 0.000 0.266 228 L C 0.500 177.371 176.870 0.003 0.000 1.011 228 L CA -1.216 53.596 54.840 -0.046 0.000 0.818 228 L CB 1.641 43.572 42.059 -0.212 0.000 1.326 228 L HN 0.575 nan 8.230 nan 0.000 0.435 229 G N -0.876 107.939 108.800 0.025 0.000 2.434 229 G HA2 0.362 4.320 3.960 -0.002 0.000 0.330 229 G HA3 0.362 4.320 3.960 -0.002 0.000 0.330 229 G C 0.002 174.906 174.900 0.006 0.000 1.155 229 G CA -0.301 44.827 45.100 0.047 0.000 0.917 229 G HN 0.774 nan 8.290 nan 0.000 0.493 230 D N 0.405 120.808 120.400 0.006 0.000 2.149 230 D HA -0.060 4.578 4.640 -0.002 0.000 0.201 230 D C 2.165 178.470 176.300 0.008 0.000 0.972 230 D CA 1.179 55.174 54.000 -0.008 0.000 0.835 230 D CB -0.732 40.060 40.800 -0.013 0.000 0.966 230 D HN 0.484 nan 8.370 nan 0.000 0.476 231 G N 0.615 109.428 108.800 0.021 0.000 2.422 231 G HA2 -0.325 3.634 3.960 -0.002 0.000 0.218 231 G HA3 -0.325 3.634 3.960 -0.002 0.000 0.218 231 G C 1.451 176.359 174.900 0.012 0.000 1.146 231 G CA 0.762 45.874 45.100 0.019 0.000 0.769 231 G HN 0.502 nan 8.290 nan 0.000 0.547 232 E N -0.109 120.099 120.200 0.014 0.000 2.204 232 E HA -0.135 4.214 4.350 -0.002 0.000 0.195 232 E C 2.171 178.771 176.600 -0.000 0.000 0.990 232 E CA 0.731 57.134 56.400 0.006 0.000 0.821 232 E CB -0.147 29.561 29.700 0.012 0.000 0.750 232 E HN 0.267 nan 8.360 nan 0.000 0.477 233 M N 1.006 120.607 119.600 0.003 0.000 2.539 233 M HA -0.086 4.392 4.480 -0.002 0.000 0.261 233 M C 0.822 177.130 176.300 0.014 0.000 1.069 233 M CA 1.028 56.339 55.300 0.017 0.000 1.081 233 M CB -0.614 32.010 32.600 0.040 0.000 1.412 233 M HN 0.065 nan 8.290 nan 0.000 0.482 234 D N 0.428 120.832 120.400 0.007 0.000 2.269 234 D HA -0.035 4.603 4.640 -0.002 0.000 0.208 234 D C 0.487 176.786 176.300 -0.002 0.000 0.963 234 D CA 0.534 54.535 54.000 0.002 0.000 0.864 234 D CB 0.161 40.962 40.800 0.002 0.000 0.936 234 D HN 0.257 nan 8.370 nan 0.000 0.505 235 E N 0.727 120.927 120.200 -0.001 0.000 2.415 235 E HA -0.016 4.333 4.350 -0.002 0.000 0.263 235 E C -1.609 174.989 176.600 -0.004 0.000 0.995 235 E CA -1.127 55.272 56.400 -0.002 0.000 0.915 235 E CB 0.787 30.488 29.700 0.001 0.000 0.951 235 E HN 0.096 nan 8.360 nan 0.000 0.449 236 P HA -0.207 nan 4.420 nan 0.000 0.216 236 P C 1.024 178.321 177.300 -0.006 0.000 1.150 236 P CA 1.308 64.400 63.100 -0.013 0.000 0.843 236 P CB 0.265 31.957 31.700 -0.014 0.000 0.787 237 E N -0.811 119.392 120.200 0.004 0.000 2.418 237 E HA -0.042 4.307 4.350 -0.002 0.000 0.197 237 E C 1.537 178.160 176.600 0.038 0.000 1.026 237 E CA 0.832 57.244 56.400 0.020 0.000 0.862 237 E CB -0.997 28.717 29.700 0.022 0.000 0.799 237 E HN 0.213 nan 8.360 nan 0.000 0.518 238 S N 1.195 116.910 115.700 0.025 0.000 2.371 238 S HA -0.009 4.459 4.470 -0.002 0.000 0.224 238 S C 1.686 176.330 174.600 0.074 0.000 1.029 238 S CA 1.028 59.253 58.200 0.041 0.000 0.978 238 S CB 0.067 63.277 63.200 0.016 0.000 0.833 238 S HN 0.292 nan 8.310 nan 0.000 0.466 239 K N 0.219 120.613 120.400 -0.011 0.000 2.380 239 K HA 0.213 4.532 4.320 -0.002 0.000 0.198 239 K C 1.960 178.479 176.600 -0.135 0.000 1.070 239 K CA 0.363 56.565 56.287 -0.142 0.000 1.040 239 K CB 0.183 32.551 32.500 -0.219 0.000 0.903 239 K HN 0.309 nan 8.250 nan 0.000 0.549 240 G N 1.453 110.221 108.800 -0.054 0.000 2.501 240 G HA2 -0.215 3.743 3.960 -0.002 0.000 0.220 240 G HA3 -0.215 3.743 3.960 -0.002 0.000 0.220 240 G C 1.149 176.042 174.900 -0.011 0.000 1.114 240 G CA 1.056 46.134 45.100 -0.037 0.000 0.757 240 G HN 0.313 nan 8.290 nan 0.000 0.559 241 A N 0.103 122.937 122.820 0.022 0.000 2.571 241 A HA 0.427 4.746 4.320 -0.002 0.000 0.274 241 A C 1.841 179.450 177.584 0.041 0.000 1.196 241 A CA 0.193 52.273 52.037 0.072 0.000 0.957 241 A CB -0.065 19.058 19.000 0.204 0.000 1.150 241 A HN 0.476 nan 8.150 nan 0.000 0.539 242 I N -1.753 118.790 120.570 -0.046 0.000 2.454 242 I HA -0.146 4.023 4.170 -0.002 0.000 0.254 242 I C 2.093 178.310 176.117 0.167 0.000 1.156 242 I CA 1.956 63.245 61.300 -0.019 0.000 1.433 242 I CB -1.015 36.630 38.000 -0.593 0.000 1.082 242 I HN 0.229 nan 8.210 nan 0.000 0.432 243 T N -0.268 114.303 114.554 0.029 0.000 2.929 243 T HA -0.044 4.305 4.350 -0.002 0.000 0.271 243 T C 1.854 176.562 174.700 0.014 0.000 1.085 243 T CA 0.836 62.961 62.100 0.042 0.000 1.125 243 T CB -0.513 68.350 68.868 -0.009 0.000 0.874 243 T HN 0.306 nan 8.240 nan 0.000 0.494 244 I N 2.367 122.934 120.570 -0.005 0.000 2.361 244 I HA -0.031 4.137 4.170 -0.002 0.000 0.251 244 I C 3.039 179.071 176.117 -0.141 0.000 1.133 244 I CA 0.976 62.233 61.300 -0.072 0.000 1.413 244 I CB -1.797 36.132 38.000 -0.119 0.000 1.073 244 I HN 0.402 nan 8.210 nan 0.000 0.424 245 A N 0.191 122.924 122.820 -0.145 0.000 2.015 245 A HA -0.151 4.168 4.320 -0.002 0.000 0.219 245 A C 2.420 179.781 177.584 -0.372 0.000 1.163 245 A CA 2.089 53.925 52.037 -0.334 0.000 0.646 245 A CB -0.814 17.845 19.000 -0.569 0.000 0.806 245 A HN 0.407 nan 8.150 nan 0.000 0.448 246 T N -0.607 113.799 114.554 -0.246 0.000 2.809 246 T HA -0.049 4.299 4.350 -0.002 0.000 0.260 246 T C 2.060 176.674 174.700 -0.143 0.000 1.039 246 T CA 1.130 63.107 62.100 -0.204 0.000 1.141 246 T CB -0.178 68.640 68.868 -0.084 0.000 0.869 246 T HN 0.505 nan 8.240 nan 0.000 0.437 247 R N 1.222 121.660 120.500 -0.104 0.000 2.091 247 R HA -0.047 4.292 4.340 -0.002 0.000 0.238 247 R C 1.729 177.970 176.300 -0.099 0.000 1.136 247 R CA 1.070 57.119 56.100 -0.085 0.000 0.959 247 R CB -0.107 30.155 30.300 -0.062 0.000 0.856 247 R HN 0.328 nan 8.270 nan 0.000 0.437 248 E N 0.826 120.956 120.200 -0.118 0.000 2.437 248 E HA 0.030 4.379 4.350 -0.002 0.000 0.189 248 E C -0.388 176.140 176.600 -0.120 0.000 1.054 248 E CA -0.037 56.301 56.400 -0.102 0.000 0.874 248 E CB 0.303 29.951 29.700 -0.086 0.000 1.011 248 E HN 0.207 nan 8.360 nan 0.000 0.474 249 K N 0.990 121.295 120.400 -0.158 0.000 3.540 249 K HA -0.180 4.139 4.320 -0.002 0.000 0.274 249 K C -0.181 176.298 176.600 -0.202 0.000 0.890 249 K CA 0.201 56.381 56.287 -0.178 0.000 0.701 249 K CB -1.602 30.827 32.500 -0.118 0.000 1.523 249 K HN 0.219 nan 8.250 nan 0.000 0.450 250 L N 2.166 123.217 121.223 -0.287 0.000 2.376 250 L HA 0.012 4.351 4.340 -0.002 0.000 0.250 250 L C 0.971 177.636 176.870 -0.342 0.000 1.335 250 L CA -0.184 54.477 54.840 -0.298 0.000 1.214 250 L CB -0.400 41.450 42.059 -0.348 0.000 1.395 250 L HN 0.304 nan 8.230 nan 0.000 0.424 251 D N -0.903 119.343 120.400 -0.256 0.000 2.338 251 D HA -0.116 4.523 4.640 -0.002 0.000 0.239 251 D C 0.994 177.168 176.300 -0.210 0.000 1.095 251 D CA 0.084 53.941 54.000 -0.239 0.000 0.888 251 D CB -0.129 40.568 40.800 -0.172 0.000 0.899 251 D HN 0.421 nan 8.370 nan 0.000 0.525 252 N N 0.089 118.660 118.700 -0.215 0.000 2.204 252 N HA 0.094 4.833 4.740 -0.002 0.000 0.219 252 N C -0.418 174.952 175.510 -0.234 0.000 1.151 252 N CA -0.486 52.451 53.050 -0.189 0.000 0.867 252 N CB 0.284 38.687 38.487 -0.139 0.000 1.043 252 N HN 0.209 nan 8.380 nan 0.000 0.516 253 L N 0.468 121.518 121.223 -0.287 0.000 2.362 253 L HA 0.644 4.983 4.340 -0.002 0.000 0.275 253 L C -1.405 175.297 176.870 -0.279 0.000 0.998 253 L CA -0.818 53.854 54.840 -0.279 0.000 0.820 253 L CB 2.156 44.026 42.059 -0.314 0.000 1.270 253 L HN -0.130 nan 8.230 nan 0.000 0.415 254 V N 5.472 125.278 119.914 -0.181 0.000 2.525 254 V HA 0.446 4.565 4.120 -0.002 0.000 0.299 254 V C -0.760 175.446 176.094 0.186 0.000 1.034 254 V CA -0.456 61.792 62.300 -0.087 0.000 0.863 254 V CB 1.419 33.116 31.823 -0.210 0.000 0.999 254 V HN 0.494 nan 8.190 nan 0.000 0.423 255 F N 3.918 123.862 119.950 -0.009 0.000 2.404 255 F HA 0.571 5.097 4.527 -0.002 0.000 0.345 255 F C 0.263 175.889 175.800 -0.290 0.000 1.110 255 F CA -1.033 56.911 58.000 -0.093 0.000 1.130 255 F CB 1.889 40.847 39.000 -0.070 0.000 1.129 255 F HN 0.176 nan 8.300 nan 0.000 0.500 256 V N 6.537 126.279 119.914 -0.287 0.000 2.305 256 V HA 0.324 4.443 4.120 -0.002 0.000 0.275 256 V C 0.049 175.940 176.094 -0.338 0.000 1.020 256 V CA -0.577 61.454 62.300 -0.449 0.000 0.811 256 V CB 0.900 32.189 31.823 -0.890 0.000 1.031 256 V HN 0.453 nan 8.190 nan 0.000 0.439 257 I N 3.974 124.379 120.570 -0.276 0.000 2.312 257 I HA 0.290 4.458 4.170 -0.002 0.000 0.291 257 I C 0.463 176.488 176.117 -0.154 0.000 1.031 257 I CA -0.304 60.871 61.300 -0.209 0.000 1.293 257 I CB 0.987 38.843 38.000 -0.239 0.000 1.403 257 I HN 0.460 nan 8.210 nan 0.000 0.484 258 N N 6.627 125.280 118.700 -0.078 0.000 2.421 258 N HA 0.065 4.804 4.740 -0.002 0.000 0.260 258 N C -0.705 174.779 175.510 -0.043 0.000 1.173 258 N CA -0.243 52.780 53.050 -0.045 0.000 0.960 258 N CB 0.322 38.828 38.487 0.031 0.000 1.273 258 N HN 0.535 nan 8.380 nan 0.000 0.497 259 C N 4.208 123.464 119.300 -0.073 0.000 2.298 259 C HA 0.185 4.644 4.460 -0.002 0.000 0.451 259 C C 1.282 176.283 174.990 0.018 0.000 1.028 259 C CA -0.895 58.096 59.018 -0.045 0.000 1.324 259 C CB -1.955 25.724 27.740 -0.103 0.000 1.534 259 C HN 0.701 nan 8.230 nan 0.000 0.528 260 N N 1.165 119.883 118.700 0.030 0.000 2.322 260 N HA 0.094 4.833 4.740 -0.002 0.000 0.194 260 N C 0.824 176.380 175.510 0.077 0.000 1.126 260 N CA -0.163 52.918 53.050 0.052 0.000 0.845 260 N CB -0.419 38.108 38.487 0.067 0.000 0.976 260 N HN 0.659 nan 8.380 nan 0.000 0.475 261 L N -2.850 118.415 121.223 0.069 0.000 5.051 261 L HA -0.323 4.015 4.340 -0.002 0.000 0.432 261 L C -0.836 176.073 176.870 0.065 0.000 1.055 261 L CA 1.146 56.029 54.840 0.071 0.000 1.095 261 L CB -2.043 40.079 42.059 0.105 0.000 1.957 261 L HN 0.386 nan 8.230 nan 0.000 0.727 262 Q N -0.299 119.540 119.800 0.066 0.000 2.394 262 Q HA 0.689 5.027 4.340 -0.002 0.000 0.273 262 Q C -0.018 176.018 176.000 0.060 0.000 1.089 262 Q CA -0.943 54.898 55.803 0.064 0.000 0.812 262 Q CB 2.292 31.075 28.738 0.075 0.000 1.353 262 Q HN 0.248 nan 8.270 nan 0.000 0.438 263 R N 0.503 121.033 120.500 0.049 0.000 2.722 263 R HA 0.398 4.737 4.340 -0.002 0.000 0.210 263 R C 0.803 177.129 176.300 0.043 0.000 1.453 263 R CA -0.845 55.279 56.100 0.040 0.000 0.964 263 R CB -0.271 30.045 30.300 0.025 0.000 2.311 263 R HN 0.395 nan 8.270 nan 0.000 0.517 264 L N 0.551 121.789 121.223 0.026 0.000 2.022 264 L HA -0.022 4.316 4.340 -0.002 0.000 0.204 264 L C 0.451 177.347 176.870 0.043 0.000 1.076 264 L CA 2.031 56.891 54.840 0.033 0.000 0.749 264 L CB -0.883 41.185 42.059 0.015 0.000 0.903 264 L HN 0.573 nan 8.230 nan 0.000 0.439 265 D N 0.463 120.883 120.400 0.034 0.000 2.370 265 D HA 0.400 5.039 4.640 -0.002 0.000 0.230 265 D C 0.578 176.898 176.300 0.033 0.000 1.143 265 D CA 0.553 54.574 54.000 0.034 0.000 0.834 265 D CB 0.331 41.147 40.800 0.027 0.000 0.944 265 D HN 0.522 nan 8.370 nan 0.000 0.504 266 G N 0.432 109.255 108.800 0.038 0.000 2.341 266 G HA2 0.123 4.082 3.960 -0.002 0.000 0.293 266 G HA3 0.123 4.082 3.960 -0.002 0.000 0.293 266 G C -3.102 171.822 174.900 0.040 0.000 1.298 266 G CA -1.027 44.096 45.100 0.037 0.000 0.868 266 G HN -0.179 nan 8.290 nan 0.000 0.540 267 P HA 0.332 nan 4.420 nan 0.000 0.274 267 P C 1.202 178.522 177.300 0.034 0.000 1.231 267 P CA -0.192 62.933 63.100 0.042 0.000 0.790 267 P CB 1.650 33.376 31.700 0.042 0.000 0.951 268 V N 1.196 121.130 119.914 0.034 0.000 2.295 268 V HA -0.113 4.005 4.120 -0.002 0.000 0.246 268 V C 1.414 177.521 176.094 0.021 0.000 1.049 268 V CA 2.669 64.984 62.300 0.025 0.000 1.024 268 V CB -1.438 30.399 31.823 0.023 0.000 0.648 268 V HN 0.854 nan 8.190 nan 0.000 0.447 269 T N -2.943 111.626 114.554 0.024 0.000 3.201 269 T HA 0.458 4.806 4.350 -0.002 0.000 0.338 269 T C 0.867 175.581 174.700 0.024 0.000 1.095 269 T CA 0.133 62.245 62.100 0.020 0.000 1.426 269 T CB 0.663 69.540 68.868 0.015 0.000 0.956 269 T HN 0.283 nan 8.240 nan 0.000 0.551 270 G N 2.365 111.179 108.800 0.024 0.000 2.475 270 G HA2 -0.205 3.753 3.960 -0.002 0.000 0.220 270 G HA3 -0.205 3.753 3.960 -0.002 0.000 0.220 270 G C 1.310 176.219 174.900 0.016 0.000 1.125 270 G CA 0.430 45.544 45.100 0.023 0.000 0.755 270 G HN 0.638 nan 8.290 nan 0.000 0.565 271 N N 0.976 119.683 118.700 0.011 0.000 2.398 271 N HA 0.107 4.846 4.740 -0.002 0.000 0.188 271 N C 1.070 176.582 175.510 0.004 0.000 1.122 271 N CA 0.723 53.776 53.050 0.006 0.000 0.866 271 N CB 0.757 39.247 38.487 0.005 0.000 0.970 271 N HN 0.384 nan 8.380 nan 0.000 0.462 272 G N 0.039 108.844 108.800 0.008 0.000 3.247 272 G HA2 0.550 4.508 3.960 -0.002 0.000 0.226 272 G HA3 0.550 4.508 3.960 -0.002 0.000 0.226 272 G C -1.104 173.798 174.900 0.004 0.000 1.220 272 G CA -0.453 44.648 45.100 0.002 0.000 0.875 272 G HN -0.032 nan 8.290 nan 0.000 0.606 273 K N 0.829 121.227 120.400 -0.003 0.000 2.705 273 K HA 0.231 4.550 4.320 -0.002 0.000 0.238 273 K C 0.512 177.122 176.600 0.017 0.000 0.996 273 K CA -0.436 55.849 56.287 -0.003 0.000 1.007 273 K CB 1.667 34.127 32.500 -0.068 0.000 1.206 273 K HN 0.375 nan 8.250 nan 0.000 0.488 274 I N -0.308 120.275 120.570 0.020 0.000 2.454 274 I HA -0.206 3.963 4.170 -0.002 0.000 0.254 274 I C 1.636 177.752 176.117 -0.003 0.000 1.156 274 I CA 1.210 62.516 61.300 0.010 0.000 1.433 274 I CB -0.581 37.423 38.000 0.007 0.000 1.082 274 I HN 0.530 nan 8.210 nan 0.000 0.432 275 I N 1.063 121.632 120.570 -0.002 0.000 2.315 275 I HA -0.223 3.945 4.170 -0.002 0.000 0.248 275 I C 2.040 178.151 176.117 -0.010 0.000 1.117 275 I CA 1.289 62.559 61.300 -0.050 0.000 1.404 275 I CB -0.514 37.411 38.000 -0.126 0.000 1.071 275 I HN 0.278 nan 8.210 nan 0.000 0.419 276 N N 0.562 119.293 118.700 0.052 0.000 2.216 276 N HA -0.185 4.554 4.740 -0.002 0.000 0.183 276 N C 1.724 177.246 175.510 0.020 0.000 1.017 276 N CA 0.933 54.009 53.050 0.043 0.000 0.861 276 N CB -0.160 38.356 38.487 0.048 0.000 0.986 276 N HN 0.394 nan 8.380 nan 0.000 0.428 277 E N 0.114 120.324 120.200 0.016 0.000 2.051 277 E HA -0.141 4.208 4.350 -0.002 0.000 0.192 277 E C 1.381 178.001 176.600 0.033 0.000 0.991 277 E CA 0.775 57.184 56.400 0.016 0.000 0.799 277 E CB 0.027 29.734 29.700 0.012 0.000 0.748 277 E HN 0.040 nan 8.360 nan 0.000 0.449 278 L N 1.733 122.978 121.223 0.036 0.000 2.017 278 L HA -0.172 4.166 4.340 -0.002 0.000 0.208 278 L C 2.421 179.358 176.870 0.111 0.000 1.073 278 L CA 1.960 56.854 54.840 0.091 0.000 0.745 278 L CB -1.219 40.822 42.059 -0.030 0.000 0.894 278 L HN 0.305 nan 8.230 nan 0.000 0.432 279 E N -0.778 119.428 120.200 0.010 0.000 2.051 279 E HA -0.199 4.150 4.350 -0.002 0.000 0.192 279 E C 2.154 178.781 176.600 0.045 0.000 0.991 279 E CA 1.217 57.619 56.400 0.004 0.000 0.799 279 E CB -0.286 29.398 29.700 -0.027 0.000 0.748 279 E HN 0.475 nan 8.360 nan 0.000 0.449 280 G N 1.647 110.466 108.800 0.031 0.000 2.446 280 G HA2 -0.293 3.666 3.960 -0.002 0.000 0.217 280 G HA3 -0.293 3.666 3.960 -0.002 0.000 0.217 280 G C 1.620 176.524 174.900 0.008 0.000 1.168 280 G CA 0.908 46.019 45.100 0.018 0.000 0.771 280 G HN 0.409 nan 8.290 nan 0.000 0.551 281 I N -1.275 119.297 120.570 0.003 0.000 2.406 281 I HA 0.058 4.226 4.170 -0.002 0.000 0.249 281 I C 2.324 178.347 176.117 -0.156 0.000 1.122 281 I CA 0.718 61.968 61.300 -0.082 0.000 1.431 281 I CB 0.036 37.956 38.000 -0.133 0.000 1.087 281 I HN 0.148 nan 8.210 nan 0.000 0.424 282 F N 1.261 121.094 119.950 -0.196 0.000 2.206 282 F HA -0.182 4.343 4.527 -0.002 0.000 0.298 282 F C 2.472 178.206 175.800 -0.110 0.000 1.090 282 F CA 1.570 59.392 58.000 -0.298 0.000 1.323 282 F CB -0.351 38.417 39.000 -0.385 0.000 1.028 282 F HN 0.086 nan 8.300 nan 0.000 0.492 283 E N 0.226 120.495 120.200 0.117 0.000 2.051 283 E HA -0.116 4.233 4.350 -0.002 0.000 0.192 283 E C 2.497 179.127 176.600 0.049 0.000 0.991 283 E CA 1.486 57.936 56.400 0.085 0.000 0.799 283 E CB -0.873 28.855 29.700 0.047 0.000 0.748 283 E HN 0.257 nan 8.360 nan 0.000 0.449 284 G N -0.093 108.713 108.800 0.009 0.000 2.448 284 G HA2 -0.211 3.748 3.960 -0.002 0.000 0.219 284 G HA3 -0.211 3.748 3.960 -0.002 0.000 0.219 284 G C 1.464 176.355 174.900 -0.015 0.000 1.127 284 G CA 0.789 45.882 45.100 -0.012 0.000 0.766 284 G HN 0.410 nan 8.290 nan 0.000 0.552 285 A N -0.438 122.366 122.820 -0.028 0.000 2.238 285 A HA 0.477 4.796 4.320 -0.002 0.000 0.208 285 A C 1.979 179.650 177.584 0.144 0.000 1.177 285 A CA 1.222 53.259 52.037 -0.000 0.000 0.804 285 A CB -0.418 18.493 19.000 -0.148 0.000 0.823 285 A HN 1.553 nan 8.150 nan 0.000 0.482 286 G N -2.761 106.121 108.800 0.135 0.000 2.157 286 G HA2 -0.253 3.705 3.960 -0.002 0.000 0.239 286 G HA3 -0.253 3.705 3.960 -0.002 0.000 0.239 286 G C -0.135 174.862 174.900 0.161 0.000 0.982 286 G CA 0.088 45.255 45.100 0.112 0.000 0.650 286 G HN 0.367 nan 8.290 nan 0.000 0.527 287 W N 0.571 121.844 121.300 -0.044 0.000 2.215 287 W HA 0.622 5.281 4.660 -0.002 0.000 0.342 287 W C 0.543 177.033 176.519 -0.048 0.000 1.237 287 W CA -0.784 56.537 57.345 -0.040 0.000 1.283 287 W CB 0.444 29.936 29.460 0.053 0.000 1.131 287 W HN 0.186 nan 8.180 nan 0.000 0.606 288 N N 1.010 119.794 118.700 0.140 0.000 2.408 288 N HA 0.308 5.046 4.740 -0.002 0.000 0.257 288 N C -1.565 173.972 175.510 0.045 0.000 1.064 288 N CA -0.117 52.955 53.050 0.037 0.000 0.952 288 N CB 0.633 39.092 38.487 -0.047 0.000 1.093 288 N HN 0.122 nan 8.380 nan 0.000 0.490 289 V N 5.397 125.318 119.914 0.011 0.000 2.370 289 V HA 0.405 4.523 4.120 -0.002 0.000 0.279 289 V C 0.289 176.321 176.094 -0.104 0.000 1.029 289 V CA -0.586 61.681 62.300 -0.055 0.000 0.870 289 V CB 0.724 32.518 31.823 -0.048 0.000 0.984 289 V HN 0.581 nan 8.190 nan 0.000 0.451 290 I N 5.221 125.695 120.570 -0.160 0.000 2.411 290 I HA 0.415 4.584 4.170 -0.002 0.000 0.284 290 I C -0.132 175.854 176.117 -0.219 0.000 1.012 290 I CA -0.609 60.584 61.300 -0.178 0.000 1.119 290 I CB 1.470 39.348 38.000 -0.204 0.000 1.261 290 I HN 0.497 nan 8.210 nan 0.000 0.448 291 K N 5.336 125.610 120.400 -0.209 0.000 2.248 291 K HA 0.470 4.788 4.320 -0.002 0.000 0.281 291 K C -0.646 175.791 176.600 -0.272 0.000 1.054 291 K CA -0.479 55.646 56.287 -0.270 0.000 0.903 291 K CB 2.016 34.341 32.500 -0.292 0.000 1.077 291 K HN 0.310 nan 8.250 nan 0.000 0.474 292 V N 5.743 125.480 119.914 -0.295 0.000 2.217 292 V HA 0.062 4.181 4.120 -0.002 0.000 0.264 292 V C 0.635 176.509 176.094 -0.366 0.000 1.107 292 V CA -0.328 61.820 62.300 -0.254 0.000 0.913 292 V CB 0.517 32.227 31.823 -0.189 0.000 1.153 292 V HN 0.832 nan 8.190 nan 0.000 0.469 293 M N 1.404 120.690 119.600 -0.523 0.000 2.276 293 M HA 0.207 4.686 4.480 -0.002 0.000 0.262 293 M C 0.331 175.982 176.300 -1.081 0.000 1.098 293 M CA 1.224 55.919 55.300 -1.007 0.000 1.167 293 M CB -0.166 31.598 32.600 -1.393 0.000 1.337 293 M HN 0.517 nan 8.290 nan 0.000 0.446 294 W N -0.402 120.768 121.300 -0.218 0.000 2.864 294 W HA 0.638 5.297 4.660 -0.002 0.000 0.343 294 W C 0.551 177.086 176.519 0.027 0.000 1.109 294 W CA -1.262 55.938 57.345 -0.240 0.000 1.192 294 W CB 0.564 29.649 29.460 -0.624 0.000 1.426 294 W HN 0.111 nan 8.180 nan 0.000 0.529 295 G N 0.176 109.273 108.800 0.495 0.000 2.616 295 G HA2 0.217 4.176 3.960 -0.002 0.000 0.268 295 G HA3 0.217 4.176 3.960 -0.002 0.000 0.268 295 G C 0.641 175.795 174.900 0.424 0.000 1.213 295 G CA -0.440 44.899 45.100 0.399 0.000 0.926 295 G HN 0.533 nan 8.290 nan 0.000 0.523 296 S N -0.669 115.195 115.700 0.272 0.000 2.419 296 S HA -0.142 4.327 4.470 -0.002 0.000 0.235 296 S C 2.281 177.030 174.600 0.249 0.000 1.019 296 S CA 1.001 59.337 58.200 0.225 0.000 0.982 296 S CB -0.188 63.097 63.200 0.141 0.000 0.789 296 S HN 0.583 nan 8.310 nan 0.000 0.490 297 R N -0.540 120.114 120.500 0.257 0.000 2.152 297 R HA -0.103 4.235 4.340 -0.002 0.000 0.232 297 R C 1.444 177.875 176.300 0.219 0.000 1.117 297 R CA 1.283 57.493 56.100 0.183 0.000 0.981 297 R CB -0.125 30.232 30.300 0.094 0.000 0.870 297 R HN 0.504 nan 8.270 nan 0.000 0.451 298 W N 0.449 121.874 121.300 0.209 0.000 2.770 298 W HA -0.003 4.656 4.660 -0.002 0.000 0.256 298 W C 1.525 178.125 176.519 0.136 0.000 1.291 298 W CA 0.002 57.440 57.345 0.154 0.000 1.396 298 W CB 0.037 29.544 29.460 0.079 0.000 1.114 298 W HN 0.041 nan 8.180 nan 0.000 0.637 299 D N 0.873 121.487 120.400 0.357 0.000 2.116 299 D HA -0.253 4.385 4.640 -0.002 0.000 0.193 299 D C 1.899 178.321 176.300 0.203 0.000 0.998 299 D CA 2.145 56.294 54.000 0.248 0.000 0.836 299 D CB -0.616 40.303 40.800 0.199 0.000 0.951 299 D HN 0.490 nan 8.370 nan 0.000 0.449 300 E N 0.706 121.031 120.200 0.208 0.000 2.106 300 E HA -0.127 4.222 4.350 -0.002 0.000 0.192 300 E C 2.376 179.087 176.600 0.185 0.000 0.984 300 E CA 0.631 57.143 56.400 0.187 0.000 0.806 300 E CB -0.614 29.209 29.700 0.205 0.000 0.750 300 E HN 0.239 nan 8.360 nan 0.000 0.458 301 L N 0.601 121.944 121.223 0.200 0.000 2.046 301 L HA -0.157 4.182 4.340 -0.002 0.000 0.208 301 L C 2.683 179.626 176.870 0.122 0.000 1.077 301 L CA 1.049 55.959 54.840 0.115 0.000 0.747 301 L CB -0.381 41.701 42.059 0.038 0.000 0.896 301 L HN 0.216 nan 8.230 nan 0.000 0.432 302 L N -0.714 120.606 121.223 0.162 0.000 2.093 302 L HA -0.192 4.147 4.340 -0.002 0.000 0.208 302 L C 2.819 179.748 176.870 0.098 0.000 1.085 302 L CA 1.048 55.964 54.840 0.128 0.000 0.755 302 L CB -0.470 41.676 42.059 0.146 0.000 0.904 302 L HN 0.249 nan 8.230 nan 0.000 0.435 303 R N 1.332 121.895 120.500 0.105 0.000 2.075 303 R HA -0.174 4.165 4.340 -0.002 0.000 0.232 303 R C 2.306 178.648 176.300 0.069 0.000 1.126 303 R CA 1.622 57.772 56.100 0.084 0.000 0.963 303 R CB -0.030 30.323 30.300 0.089 0.000 0.858 303 R HN 0.410 nan 8.270 nan 0.000 0.435 304 K N -0.202 120.243 120.400 0.075 0.000 2.288 304 K HA -0.081 4.237 4.320 -0.002 0.000 0.201 304 K C 0.235 176.860 176.600 0.042 0.000 1.048 304 K CA 0.892 57.215 56.287 0.060 0.000 0.956 304 K CB -0.123 32.419 32.500 0.072 0.000 0.746 304 K HN -0.033 nan 8.250 nan 0.000 0.461 305 D N 2.166 122.592 120.400 0.042 0.000 2.398 305 D HA 0.012 4.651 4.640 -0.002 0.000 0.250 305 D C -0.034 176.276 176.300 0.017 0.000 1.287 305 D CA 0.251 54.266 54.000 0.025 0.000 0.992 305 D CB 0.818 41.635 40.800 0.028 0.000 1.071 305 D HN 0.091 nan 8.370 nan 0.000 0.514 306 T N 0.706 115.267 114.554 0.011 0.000 3.014 306 T HA -0.116 4.232 4.350 -0.002 0.000 0.263 306 T C 1.919 176.615 174.700 -0.006 0.000 1.078 306 T CA 1.149 63.254 62.100 0.007 0.000 1.135 306 T CB -0.013 68.860 68.868 0.009 0.000 0.895 306 T HN 0.488 nan 8.240 nan 0.000 0.480 307 S N 0.817 116.507 115.700 -0.017 0.000 2.481 307 S HA 0.218 4.687 4.470 -0.002 0.000 0.231 307 S C 1.995 176.564 174.600 -0.051 0.000 0.996 307 S CA 0.649 58.828 58.200 -0.035 0.000 0.942 307 S CB -0.650 62.523 63.200 -0.046 0.000 0.768 307 S HN 0.661 nan 8.310 nan 0.000 0.520 308 G N 1.336 110.112 108.800 -0.040 0.000 2.168 308 G HA2 -0.357 3.602 3.960 -0.002 0.000 0.257 308 G HA3 -0.357 3.602 3.960 -0.002 0.000 0.257 308 G C 0.713 175.560 174.900 -0.089 0.000 0.997 308 G CA 0.714 45.789 45.100 -0.043 0.000 0.708 308 G HN 0.561 nan 8.290 nan 0.000 0.520 309 K N -0.399 119.924 120.400 -0.128 0.000 2.228 309 K HA 0.280 4.599 4.320 -0.002 0.000 0.202 309 K C 2.321 178.786 176.600 -0.224 0.000 1.051 309 K CA 1.268 57.407 56.287 -0.246 0.000 0.960 309 K CB -0.261 32.070 32.500 -0.282 0.000 0.743 309 K HN 0.439 nan 8.250 nan 0.000 0.458 310 L N 0.738 121.889 121.223 -0.120 0.000 2.046 310 L HA -0.015 4.324 4.340 -0.002 0.000 0.208 310 L C 1.776 178.610 176.870 -0.059 0.000 1.077 310 L CA 1.656 56.439 54.840 -0.095 0.000 0.747 310 L CB -0.355 41.699 42.059 -0.008 0.000 0.896 310 L HN 0.209 nan 8.230 nan 0.000 0.432 311 I N -0.789 119.769 120.570 -0.021 0.000 2.286 311 I HA -0.318 3.850 4.170 -0.002 0.000 0.248 311 I C 2.578 178.708 176.117 0.022 0.000 1.115 311 I CA 1.541 62.862 61.300 0.035 0.000 1.392 311 I CB -0.312 37.709 38.000 0.036 0.000 1.065 311 I HN 0.504 nan 8.210 nan 0.000 0.418 312 Q N 0.841 120.603 119.800 -0.064 0.000 2.079 312 Q HA -0.249 4.089 4.340 -0.002 0.000 0.200 312 Q C 2.320 178.280 176.000 -0.066 0.000 0.974 312 Q CA 1.565 57.313 55.803 -0.093 0.000 0.840 312 Q CB -0.042 28.567 28.738 -0.214 0.000 0.898 312 Q HN 0.406 nan 8.270 nan 0.000 0.430 313 L N 0.412 121.568 121.223 -0.113 0.000 2.017 313 L HA -0.165 4.174 4.340 -0.002 0.000 0.208 313 L C 2.148 179.056 176.870 0.063 0.000 1.073 313 L CA 1.816 56.610 54.840 -0.077 0.000 0.745 313 L CB -0.375 41.504 42.059 -0.301 0.000 0.894 313 L HN 0.318 nan 8.230 nan 0.000 0.432 314 M N -0.656 119.048 119.600 0.174 0.000 2.117 314 M HA -0.183 4.296 4.480 -0.002 0.000 0.262 314 M C 1.927 178.427 176.300 0.334 0.000 1.065 314 M CA 1.587 57.178 55.300 0.486 0.000 1.114 314 M CB -0.609 32.298 32.600 0.511 0.000 1.361 314 M HN 0.324 nan 8.290 nan 0.000 0.408 315 N N 0.804 119.610 118.700 0.176 0.000 2.142 315 N HA -0.172 4.567 4.740 -0.002 0.000 0.186 315 N C 1.567 177.063 175.510 -0.023 0.000 1.023 315 N CA 1.697 54.777 53.050 0.050 0.000 0.852 315 N CB -0.499 38.026 38.487 0.063 0.000 0.998 315 N HN 0.603 nan 8.380 nan 0.000 0.424 316 E N 0.276 120.488 120.200 0.020 0.000 2.274 316 E HA -0.035 4.314 4.350 -0.002 0.000 0.194 316 E C -0.137 176.464 176.600 0.001 0.000 0.996 316 E CA 0.529 56.937 56.400 0.013 0.000 0.840 316 E CB -0.278 29.448 29.700 0.043 0.000 0.772 316 E HN -0.034 nan 8.360 nan 0.000 0.491 317 T N 2.892 117.451 114.554 0.008 0.000 2.870 317 T HA 0.254 4.602 4.350 -0.002 0.000 0.300 317 T C 0.241 174.898 174.700 -0.072 0.000 0.989 317 T CA -0.199 61.849 62.100 -0.088 0.000 1.139 317 T CB 1.407 70.089 68.868 -0.310 0.000 0.920 317 T HN 0.226 nan 8.240 nan 0.000 0.537 318 V N 0.992 120.866 119.914 -0.067 0.000 2.997 318 V HA 0.369 4.488 4.120 -0.002 0.000 0.311 318 V C 1.003 177.159 176.094 0.104 0.000 1.066 318 V CA -0.710 61.594 62.300 0.006 0.000 1.039 318 V CB 0.906 32.724 31.823 -0.010 0.000 1.081 318 V HN 0.633 nan 8.190 nan 0.000 0.467 319 D N 2.744 123.228 120.400 0.140 0.000 2.149 319 D HA -0.131 4.508 4.640 -0.002 0.000 0.194 319 D C 2.081 178.449 176.300 0.114 0.000 1.001 319 D CA 2.218 56.331 54.000 0.188 0.000 0.849 319 D CB -0.689 40.176 40.800 0.109 0.000 0.939 319 D HN 0.883 nan 8.370 nan 0.000 0.449 320 G N 1.109 109.928 108.800 0.033 0.000 2.476 320 G HA2 -0.283 3.676 3.960 -0.002 0.000 0.218 320 G HA3 -0.283 3.676 3.960 -0.002 0.000 0.218 320 G C 1.325 176.161 174.900 -0.107 0.000 1.164 320 G CA 1.139 46.230 45.100 -0.015 0.000 0.768 320 G HN 0.183 nan 8.290 nan 0.000 0.560 321 D N -0.031 120.248 120.400 -0.202 0.000 2.084 321 D HA -0.113 4.526 4.640 -0.002 0.000 0.194 321 D C 2.182 177.931 176.300 -0.918 0.000 0.990 321 D CA 0.931 54.612 54.000 -0.532 0.000 0.826 321 D CB -0.474 40.041 40.800 -0.475 0.000 0.971 321 D HN 0.478 nan 8.370 nan 0.000 0.453 322 Y N 0.837 120.885 120.300 -0.421 0.000 2.151 322 Y HA -0.246 4.303 4.550 -0.002 0.000 0.284 322 Y C 2.709 178.543 175.900 -0.110 0.000 1.166 322 Y CA 1.069 59.059 58.100 -0.183 0.000 1.163 322 Y CB -0.048 38.484 38.460 0.121 0.000 0.974 322 Y HN -0.056 nan 8.280 nan 0.000 0.511 323 Q N -0.450 119.392 119.800 0.070 0.000 2.167 323 Q HA -0.127 4.211 4.340 -0.002 0.000 0.202 323 Q C 2.174 178.195 176.000 0.035 0.000 0.970 323 Q CA 2.009 57.857 55.803 0.075 0.000 0.855 323 Q CB -0.360 28.414 28.738 0.061 0.000 0.911 323 Q HN 0.335 nan 8.270 nan 0.000 0.438 324 T N -0.341 114.161 114.554 -0.087 0.000 2.812 324 T HA -0.038 4.311 4.350 -0.002 0.000 0.264 324 T C 1.295 176.075 174.700 0.132 0.000 1.042 324 T CA 0.990 63.066 62.100 -0.040 0.000 1.140 324 T CB -0.329 68.485 68.868 -0.090 0.000 0.870 324 T HN 0.321 nan 8.240 nan 0.000 0.445 325 F N 1.391 121.466 119.950 0.207 0.000 2.216 325 F HA -0.025 4.501 4.527 -0.002 0.000 0.300 325 F C 2.508 178.498 175.800 0.317 0.000 1.085 325 F CA 0.473 58.654 58.000 0.302 0.000 1.326 325 F CB -0.209 38.960 39.000 0.282 0.000 1.027 325 F HN 0.059 nan 8.300 nan 0.000 0.497 326 K N 0.832 121.461 120.400 0.381 0.000 2.281 326 K HA -0.159 4.160 4.320 -0.002 0.000 0.203 326 K C 1.483 178.279 176.600 0.326 0.000 1.046 326 K CA 1.494 57.943 56.287 0.271 0.000 0.938 326 K CB -0.085 32.525 32.500 0.184 0.000 0.737 326 K HN 0.269 nan 8.250 nan 0.000 0.458 327 S N -0.971 114.903 115.700 0.291 0.000 2.650 327 S HA 0.229 4.698 4.470 -0.002 0.000 0.240 327 S C 0.337 175.019 174.600 0.137 0.000 1.007 327 S CA -0.740 57.590 58.200 0.216 0.000 0.984 327 S CB 0.403 63.658 63.200 0.092 0.000 0.910 327 S HN -0.001 nan 8.310 nan 0.000 0.509 328 K N 2.015 122.539 120.400 0.207 0.000 3.169 328 K HA 0.550 4.869 4.320 -0.002 0.000 0.251 328 K C -0.468 175.895 176.600 -0.395 0.000 0.992 328 K CA -0.065 56.164 56.287 -0.097 0.000 1.643 328 K CB -0.429 31.900 32.500 -0.284 0.000 2.979 328 K HN 0.531 nan 8.250 nan 0.000 0.905 329 D N -3.193 116.972 120.400 -0.392 0.000 2.626 329 D HA 0.320 4.958 4.640 -0.002 0.000 0.278 329 D C 0.890 177.082 176.300 -0.180 0.000 1.211 329 D CA -0.621 52.859 54.000 -0.867 0.000 0.903 329 D CB 0.393 40.894 40.800 -0.498 0.000 1.408 329 D HN 0.313 nan 8.370 nan 0.000 0.454 330 G N -0.421 108.308 108.800 -0.119 0.000 2.442 330 G HA2 -0.146 3.813 3.960 -0.002 0.000 0.219 330 G HA3 -0.146 3.813 3.960 -0.002 0.000 0.219 330 G C 1.349 176.358 174.900 0.182 0.000 1.141 330 G CA 1.284 46.534 45.100 0.251 0.000 0.763 330 G HN 0.674 nan 8.290 nan 0.000 0.554 331 A N -0.102 122.776 122.820 0.097 0.000 1.873 331 A HA -0.006 4.313 4.320 -0.002 0.000 0.215 331 A C 2.213 179.906 177.584 0.183 0.000 1.186 331 A CA 1.593 53.696 52.037 0.109 0.000 0.616 331 A CB -0.693 18.349 19.000 0.070 0.000 0.823 331 A HN 0.449 nan 8.150 nan 0.000 0.442 332 Y N 0.485 120.842 120.300 0.096 0.000 2.274 332 Y HA -0.172 4.376 4.550 -0.002 0.000 0.290 332 Y C 2.285 178.308 175.900 0.205 0.000 1.145 332 Y CA 1.767 59.957 58.100 0.150 0.000 1.203 332 Y CB -0.068 38.414 38.460 0.036 0.000 0.984 332 Y HN 0.092 nan 8.280 nan 0.000 0.533 333 V N 1.441 121.558 119.914 0.340 0.000 2.283 333 V HA -0.315 3.804 4.120 -0.002 0.000 0.243 333 V C 2.407 178.693 176.094 0.320 0.000 1.039 333 V CA 2.344 64.804 62.300 0.266 0.000 1.016 333 V CB -0.769 31.311 31.823 0.429 0.000 0.650 333 V HN 0.482 nan 8.190 nan 0.000 0.449 334 R N 0.383 121.054 120.500 0.285 0.000 2.152 334 R HA -0.161 4.177 4.340 -0.002 0.000 0.232 334 R C 2.044 178.416 176.300 0.120 0.000 1.117 334 R CA 1.805 58.028 56.100 0.204 0.000 0.981 334 R CB -0.373 29.939 30.300 0.020 0.000 0.870 334 R HN 0.467 nan 8.270 nan 0.000 0.451 335 E N 0.559 120.798 120.200 0.065 0.000 2.060 335 E HA -0.096 4.253 4.350 -0.002 0.000 0.189 335 E C 1.235 177.699 176.600 -0.227 0.000 0.974 335 E CA 1.147 57.506 56.400 -0.068 0.000 0.808 335 E CB 0.061 29.739 29.700 -0.036 0.000 0.768 335 E HN 0.564 nan 8.360 nan 0.000 0.453 336 H N -1.674 117.221 119.070 -0.291 0.000 2.547 336 H HA 0.107 4.661 4.556 -0.002 0.000 0.272 336 H C 1.082 176.290 175.328 -0.199 0.000 0.971 336 H CA 0.579 56.455 56.048 -0.287 0.000 1.245 336 H CB 0.172 29.653 29.762 -0.469 0.000 1.440 336 H HN 0.103 nan 8.280 nan 0.000 0.540 337 F N -0.425 119.313 119.950 -0.354 0.000 2.304 337 F HA 0.092 4.618 4.527 -0.002 0.000 0.267 337 F C 1.386 177.042 175.800 -0.241 0.000 1.062 337 F CA 0.389 58.127 58.000 -0.436 0.000 1.112 337 F CB -0.702 37.873 39.000 -0.710 0.000 1.118 337 F HN -0.050 nan 8.300 nan 0.000 0.575 338 F N 1.017 120.874 119.950 -0.155 0.000 2.216 338 F HA 0.033 4.558 4.527 -0.002 0.000 0.300 338 F C 2.522 178.216 175.800 -0.176 0.000 1.085 338 F CA 1.188 59.059 58.000 -0.215 0.000 1.326 338 F CB -1.339 37.597 39.000 -0.106 0.000 1.027 338 F HN 0.158 nan 8.300 nan 0.000 0.497 339 G N -0.397 108.415 108.800 0.020 0.000 2.990 339 G HA2 -0.152 3.807 3.960 -0.002 0.000 0.206 339 G HA3 -0.152 3.807 3.960 -0.002 0.000 0.206 339 G C 1.552 176.346 174.900 -0.178 0.000 1.169 339 G CA 0.122 45.177 45.100 -0.075 0.000 0.819 339 G HN 0.310 nan 8.290 nan 0.000 0.517 340 K N -0.814 119.441 120.400 -0.242 0.000 2.137 340 K HA 0.109 4.428 4.320 -0.002 0.000 0.202 340 K C -0.420 175.762 176.600 -0.697 0.000 1.052 340 K CA 0.454 56.456 56.287 -0.475 0.000 0.961 340 K CB 0.086 32.269 32.500 -0.528 0.000 0.741 340 K HN 0.345 nan 8.250 nan 0.000 0.452 341 Y N -0.703 119.527 120.300 -0.117 0.000 2.477 341 Y HA 0.246 4.795 4.550 -0.002 0.000 0.347 341 Y C -1.919 173.941 175.900 -0.066 0.000 0.981 341 Y CA -2.435 55.614 58.100 -0.086 0.000 1.033 341 Y CB 1.937 40.342 38.460 -0.092 0.000 1.245 341 Y HN -0.095 nan 8.280 nan 0.000 0.455 342 P HA -0.135 nan 4.420 nan 0.000 0.218 342 P C 0.345 177.671 177.300 0.044 0.000 1.149 342 P CA 1.584 64.709 63.100 0.042 0.000 0.817 342 P CB 0.558 32.274 31.700 0.026 0.000 0.785 343 E N 0.200 120.435 120.200 0.059 0.000 2.051 343 E HA -0.143 4.206 4.350 -0.002 0.000 0.192 343 E C 2.256 178.870 176.600 0.023 0.000 0.991 343 E CA 2.361 58.775 56.400 0.023 0.000 0.799 343 E CB -1.447 28.248 29.700 -0.009 0.000 0.748 343 E HN 0.435 nan 8.360 nan 0.000 0.449 344 T N -1.515 113.069 114.554 0.050 0.000 2.896 344 T HA 0.104 4.452 4.350 -0.002 0.000 0.263 344 T C 2.097 176.864 174.700 0.111 0.000 1.050 344 T CA 0.824 62.966 62.100 0.070 0.000 1.140 344 T CB -0.331 68.552 68.868 0.025 0.000 0.877 344 T HN 0.152 nan 8.240 nan 0.000 0.457 345 A N 1.700 124.566 122.820 0.077 0.000 1.972 345 A HA 0.405 4.724 4.320 -0.002 0.000 0.219 345 A C 2.648 180.216 177.584 -0.027 0.000 1.169 345 A CA 1.576 53.637 52.037 0.039 0.000 0.635 345 A CB -1.149 17.857 19.000 0.011 0.000 0.810 345 A HN 0.752 nan 8.150 nan 0.000 0.446 346 A N -1.254 121.556 122.820 -0.016 0.000 2.123 346 A HA 0.229 4.548 4.320 -0.002 0.000 0.214 346 A C 1.878 179.428 177.584 -0.057 0.000 1.152 346 A CA 1.027 53.047 52.037 -0.028 0.000 0.728 346 A CB -0.341 18.655 19.000 -0.007 0.000 0.814 346 A HN 0.407 nan 8.150 nan 0.000 0.464 347 L N -0.084 121.090 121.223 -0.082 0.000 2.141 347 L HA -0.063 4.276 4.340 -0.002 0.000 0.209 347 L C 1.924 178.566 176.870 -0.381 0.000 1.094 347 L CA 1.990 56.743 54.840 -0.145 0.000 0.763 347 L CB 0.124 42.128 42.059 -0.092 0.000 0.908 347 L HN 0.397 nan 8.230 nan 0.000 0.437 348 V N -5.086 114.529 119.914 -0.498 0.000 3.176 348 V HA 0.473 4.592 4.120 -0.002 0.000 0.332 348 V C 1.878 177.826 176.094 -0.244 0.000 1.414 348 V CA 0.299 62.132 62.300 -0.778 0.000 1.133 348 V CB -0.659 30.434 31.823 -1.216 0.000 1.088 348 V HN 0.148 nan 8.190 nan 0.000 0.473 349 A N 2.381 125.135 122.820 -0.111 0.000 1.908 349 A HA -0.210 4.108 4.320 -0.002 0.000 0.218 349 A C 1.724 179.342 177.584 0.056 0.000 1.181 349 A CA 2.178 54.202 52.037 -0.022 0.000 0.627 349 A CB -0.624 18.370 19.000 -0.011 0.000 0.818 349 A HN 0.784 nan 8.150 nan 0.000 0.445 350 D N -2.594 117.888 120.400 0.136 0.000 2.325 350 D HA 0.098 4.736 4.640 -0.002 0.000 0.234 350 D C -0.428 176.012 176.300 0.234 0.000 1.122 350 D CA -0.271 53.823 54.000 0.158 0.000 0.850 350 D CB -0.379 40.501 40.800 0.134 0.000 0.921 350 D HN 0.465 nan 8.370 nan 0.000 0.513 351 W N 1.440 122.677 121.300 -0.105 0.000 2.551 351 W HA 0.409 5.067 4.660 -0.002 0.000 0.330 351 W C 0.493 176.952 176.519 -0.099 0.000 1.063 351 W CA -1.095 56.179 57.345 -0.120 0.000 1.222 351 W CB 1.304 30.648 29.460 -0.193 0.000 1.349 351 W HN -0.209 nan 8.180 nan 0.000 0.536 352 T N -1.551 113.058 114.554 0.092 0.000 2.904 352 T HA 0.144 4.493 4.350 -0.002 0.000 0.290 352 T C 0.544 175.297 174.700 0.088 0.000 1.018 352 T CA -0.384 61.748 62.100 0.053 0.000 1.075 352 T CB 1.197 70.066 68.868 0.002 0.000 0.986 352 T HN 0.366 nan 8.240 nan 0.000 0.523 353 D N 0.767 121.207 120.400 0.068 0.000 2.271 353 D HA -0.096 4.543 4.640 -0.002 0.000 0.207 353 D C 1.771 178.154 176.300 0.137 0.000 0.983 353 D CA 1.286 55.339 54.000 0.090 0.000 0.878 353 D CB 0.016 40.845 40.800 0.049 0.000 0.920 353 D HN 0.795 nan 8.370 nan 0.000 0.479 354 E N 0.003 120.264 120.200 0.103 0.000 2.158 354 E HA -0.080 4.269 4.350 -0.002 0.000 0.191 354 E C 1.827 178.516 176.600 0.148 0.000 0.982 354 E CA 0.468 56.947 56.400 0.131 0.000 0.823 354 E CB 0.022 29.759 29.700 0.062 0.000 0.766 354 E HN 0.386 nan 8.360 nan 0.000 0.468 355 Q N 0.104 119.962 119.800 0.097 0.000 2.331 355 Q HA 0.022 4.361 4.340 -0.002 0.000 0.203 355 Q C 1.996 178.141 176.000 0.242 0.000 0.944 355 Q CA 0.550 56.383 55.803 0.051 0.000 0.892 355 Q CB 0.289 28.934 28.738 -0.156 0.000 0.983 355 Q HN 0.325 nan 8.270 nan 0.000 0.482 356 I N -0.613 120.123 120.570 0.277 0.000 2.400 356 I HA -0.179 3.989 4.170 -0.002 0.000 0.248 356 I C 1.953 178.218 176.117 0.247 0.000 1.109 356 I CA 0.655 62.079 61.300 0.207 0.000 1.425 356 I CB -0.215 37.836 38.000 0.085 0.000 1.094 356 I HN 0.448 nan 8.210 nan 0.000 0.425 357 W N 1.847 123.202 121.300 0.091 0.000 2.699 357 W HA -0.051 4.608 4.660 -0.002 0.000 0.249 357 W C 2.070 178.650 176.519 0.102 0.000 1.280 357 W CA 0.968 58.377 57.345 0.107 0.000 1.345 357 W CB 0.304 29.817 29.460 0.088 0.000 1.128 357 W HN 0.099 nan 8.180 nan 0.000 0.642 358 A N 0.493 123.389 122.820 0.127 0.000 2.119 358 A HA 0.047 4.366 4.320 -0.002 0.000 0.216 358 A C 1.027 178.615 177.584 0.008 0.000 1.152 358 A CA 0.200 52.260 52.037 0.038 0.000 0.708 358 A CB -0.715 18.314 19.000 0.049 0.000 0.805 358 A HN 0.142 nan 8.150 nan 0.000 0.460 359 L N 1.661 122.872 121.223 -0.019 0.000 2.534 359 L HA 0.044 4.383 4.340 -0.002 0.000 0.271 359 L C 0.271 177.280 176.870 0.232 0.000 1.178 359 L CA -0.164 54.634 54.840 -0.070 0.000 0.907 359 L CB -0.127 41.623 42.059 -0.515 0.000 1.164 359 L HN 0.320 nan 8.230 nan 0.000 0.482 360 N N 3.113 122.064 118.700 0.418 0.000 2.531 360 N HA 0.440 5.178 4.740 -0.002 0.000 0.290 360 N C -0.628 175.202 175.510 0.533 0.000 1.257 360 N CA -0.753 52.522 53.050 0.374 0.000 0.863 360 N CB 1.568 40.185 38.487 0.216 0.000 1.320 360 N HN 0.401 nan 8.380 nan 0.000 0.538 361 R N -0.573 120.088 120.500 0.270 0.000 2.459 361 R HA 0.305 4.644 4.340 -0.002 0.000 0.281 361 R C 1.326 177.645 176.300 0.033 0.000 1.050 361 R CA -0.284 55.842 56.100 0.043 0.000 1.055 361 R CB 0.459 30.538 30.300 -0.368 0.000 1.045 361 R HN 0.737 nan 8.270 nan 0.000 0.495 362 G N 1.683 110.437 108.800 -0.076 0.000 2.503 362 G HA2 -0.285 3.674 3.960 -0.002 0.000 0.221 362 G HA3 -0.285 3.674 3.960 -0.002 0.000 0.221 362 G C 1.284 176.122 174.900 -0.104 0.000 1.131 362 G CA 0.929 45.992 45.100 -0.061 0.000 0.756 362 G HN 0.762 nan 8.290 nan 0.000 0.572 363 G N -1.125 107.542 108.800 -0.222 0.000 2.625 363 G HA2 -0.072 3.886 3.960 -0.002 0.000 0.214 363 G HA3 -0.072 3.886 3.960 -0.002 0.000 0.214 363 G C 1.284 175.920 174.900 -0.440 0.000 1.132 363 G CA 0.571 45.482 45.100 -0.316 0.000 0.782 363 G HN 0.570 nan 8.290 nan 0.000 0.538 364 H N -0.800 118.182 119.070 -0.147 0.000 2.652 364 H HA 0.119 4.673 4.556 -0.002 0.000 0.274 364 H C -0.381 174.907 175.328 -0.067 0.000 1.021 364 H CA -0.205 55.731 56.048 -0.186 0.000 1.187 364 H CB 1.043 30.604 29.762 -0.336 0.000 1.505 364 H HN 0.246 nan 8.280 nan 0.000 0.530 365 D N 1.425 121.856 120.400 0.053 0.000 2.392 365 D HA 0.132 4.770 4.640 -0.002 0.000 0.228 365 D C -1.875 174.432 176.300 0.012 0.000 1.074 365 D CA -2.155 51.875 54.000 0.050 0.000 0.838 365 D CB 2.274 43.124 40.800 0.084 0.000 1.067 365 D HN -0.023 nan 8.370 nan 0.000 0.511 366 P HA -0.168 nan 4.420 nan 0.000 0.217 366 P C 1.057 178.299 177.300 -0.098 0.000 1.151 366 P CA 1.435 64.469 63.100 -0.110 0.000 0.849 366 P CB 0.434 31.922 31.700 -0.353 0.000 0.787 367 K N -0.454 119.852 120.400 -0.157 0.000 2.026 367 K HA -0.122 4.197 4.320 -0.002 0.000 0.208 367 K C 1.954 178.663 176.600 0.180 0.000 1.048 367 K CA 1.187 57.489 56.287 0.025 0.000 0.929 367 K CB -0.243 32.261 32.500 0.007 0.000 0.713 367 K HN 0.047 nan 8.250 nan 0.000 0.439 368 K N 0.900 121.371 120.400 0.118 0.000 2.097 368 K HA -0.047 4.271 4.320 -0.002 0.000 0.205 368 K C 2.105 178.777 176.600 0.121 0.000 1.050 368 K CA 1.093 57.445 56.287 0.108 0.000 0.938 368 K CB -0.277 32.263 32.500 0.065 0.000 0.718 368 K HN 0.207 nan 8.250 nan 0.000 0.442 369 I N -0.051 120.610 120.570 0.151 0.000 2.163 369 I HA -0.299 3.870 4.170 -0.002 0.000 0.240 369 I C 2.428 178.748 176.117 0.339 0.000 1.081 369 I CA 1.145 62.570 61.300 0.210 0.000 1.353 369 I CB -0.405 37.706 38.000 0.186 0.000 1.054 369 I HN 0.012 nan 8.210 nan 0.000 0.407 370 Y N 1.915 122.398 120.300 0.306 0.000 2.114 370 Y HA -0.366 4.182 4.550 -0.002 0.000 0.282 370 Y C 2.528 178.627 175.900 0.332 0.000 1.165 370 Y CA 1.609 59.964 58.100 0.425 0.000 1.148 370 Y CB -0.478 38.293 38.460 0.519 0.000 0.972 370 Y HN 0.145 nan 8.280 nan 0.000 0.504 371 A N 0.508 123.489 122.820 0.269 0.000 1.883 371 A HA -0.204 4.115 4.320 -0.002 0.000 0.217 371 A C 2.458 180.027 177.584 -0.025 0.000 1.186 371 A CA 2.336 54.440 52.037 0.111 0.000 0.624 371 A CB -1.620 17.466 19.000 0.143 0.000 0.822 371 A HN 0.659 nan 8.150 nan 0.000 0.444 372 A N -1.260 121.535 122.820 -0.043 0.000 1.877 372 A HA -0.009 4.310 4.320 -0.002 0.000 0.216 372 A C 1.974 179.361 177.584 -0.328 0.000 1.186 372 A CA 1.582 53.502 52.037 -0.194 0.000 0.620 372 A CB -0.779 18.063 19.000 -0.263 0.000 0.822 372 A HN 0.476 nan 8.150 nan 0.000 0.443 373 F N -0.050 119.672 119.950 -0.380 0.000 2.234 373 F HA -0.070 4.455 4.527 -0.002 0.000 0.299 373 F C 2.264 177.786 175.800 -0.463 0.000 1.087 373 F CA 1.690 59.304 58.000 -0.644 0.000 1.340 373 F CB -0.059 38.083 39.000 -1.430 0.000 1.031 373 F HN 0.155 nan 8.300 nan 0.000 0.500 374 K N 1.309 121.643 120.400 -0.111 0.000 2.057 374 K HA -0.169 4.150 4.320 -0.002 0.000 0.206 374 K C 2.008 178.605 176.600 -0.005 0.000 1.050 374 K CA 1.493 57.806 56.287 0.043 0.000 0.935 374 K CB -0.374 32.003 32.500 -0.204 0.000 0.715 374 K HN 0.117 nan 8.250 nan 0.000 0.439 375 K N -0.293 120.067 120.400 -0.067 0.000 2.097 375 K HA -0.078 4.240 4.320 -0.002 0.000 0.206 375 K C 1.875 178.424 176.600 -0.085 0.000 1.049 375 K CA 1.256 57.504 56.287 -0.065 0.000 0.933 375 K CB -0.260 32.193 32.500 -0.079 0.000 0.717 375 K HN 0.185 nan 8.250 nan 0.000 0.442 376 A N 1.821 124.560 122.820 -0.136 0.000 1.877 376 A HA -0.247 4.072 4.320 -0.002 0.000 0.216 376 A C 2.044 179.578 177.584 -0.084 0.000 1.186 376 A CA 1.802 53.747 52.037 -0.153 0.000 0.620 376 A CB -0.691 18.158 19.000 -0.252 0.000 0.822 376 A HN 0.685 nan 8.150 nan 0.000 0.443 377 Q N -0.546 119.252 119.800 -0.003 0.000 2.369 377 Q HA -0.089 4.250 4.340 -0.002 0.000 0.206 377 Q C 1.288 177.300 176.000 0.021 0.000 0.963 377 Q CA 1.522 57.355 55.803 0.050 0.000 0.894 377 Q CB -0.266 28.589 28.738 0.195 0.000 0.965 377 Q HN 0.759 nan 8.270 nan 0.000 0.475 378 E N 0.887 121.089 120.200 0.003 0.000 2.250 378 E HA 0.044 4.392 4.350 -0.002 0.000 0.192 378 E C -0.050 176.530 176.600 -0.032 0.000 0.986 378 E CA 0.429 56.825 56.400 -0.006 0.000 0.849 378 E CB 0.376 30.076 29.700 -0.000 0.000 0.797 378 E HN 0.214 nan 8.360 nan 0.000 0.482 379 T N 2.637 117.158 114.554 -0.055 0.000 2.888 379 T HA 0.097 4.446 4.350 -0.002 0.000 0.301 379 T C 0.102 174.749 174.700 -0.088 0.000 1.001 379 T CA 0.237 62.292 62.100 -0.075 0.000 1.147 379 T CB 0.579 69.388 68.868 -0.098 0.000 0.931 379 T HN -0.121 nan 8.240 nan 0.000 0.541 380 K N 1.210 121.561 120.400 -0.082 0.000 2.350 380 K HA 0.641 4.960 4.320 -0.002 0.000 0.241 380 K C 1.171 177.711 176.600 -0.100 0.000 0.994 380 K CA -0.515 55.720 56.287 -0.087 0.000 0.839 380 K CB 1.723 34.186 32.500 -0.062 0.000 1.244 380 K HN 0.732 nan 8.250 nan 0.000 0.443 381 G N 0.798 109.533 108.800 -0.109 0.000 2.253 381 G HA2 -0.270 3.689 3.960 -0.002 0.000 0.251 381 G HA3 -0.270 3.689 3.960 -0.002 0.000 0.251 381 G C -0.069 174.736 174.900 -0.158 0.000 0.998 381 G CA 0.971 46.003 45.100 -0.114 0.000 0.621 381 G HN 0.620 nan 8.290 nan 0.000 0.524 382 K N -0.822 119.454 120.400 -0.208 0.000 2.615 382 K HA 0.786 5.105 4.320 -0.002 0.000 0.291 382 K C -0.297 176.048 176.600 -0.426 0.000 1.017 382 K CA -0.318 55.783 56.287 -0.309 0.000 0.882 382 K CB 1.006 33.357 32.500 -0.249 0.000 1.522 382 K HN 1.228 nan 8.250 nan 0.000 0.412 383 A N 0.817 123.196 122.820 -0.736 0.000 2.304 383 A HA 0.561 4.880 4.320 -0.002 0.000 0.271 383 A C -0.487 176.722 177.584 -0.626 0.000 1.091 383 A CA -0.173 51.300 52.037 -0.940 0.000 0.812 383 A CB 0.513 18.378 19.000 -1.891 0.000 1.056 383 A HN 0.602 nan 8.150 nan 0.000 0.489 384 T N 0.530 114.865 114.554 -0.365 0.000 2.829 384 T HA 0.508 4.856 4.350 -0.002 0.000 0.280 384 T C -0.940 173.827 174.700 0.112 0.000 0.999 384 T CA -0.323 61.727 62.100 -0.085 0.000 0.983 384 T CB 1.387 70.157 68.868 -0.164 0.000 0.968 384 T HN 0.910 nan 8.240 nan 0.000 0.446 385 V N 5.109 125.098 119.914 0.124 0.000 2.487 385 V HA 0.627 4.745 4.120 -0.002 0.000 0.298 385 V C -1.044 174.900 176.094 -0.249 0.000 1.028 385 V CA -0.895 61.359 62.300 -0.076 0.000 0.860 385 V CB 0.953 32.486 31.823 -0.483 0.000 0.991 385 V HN 0.842 nan 8.190 nan 0.000 0.427 386 I N 7.544 127.923 120.570 -0.318 0.000 2.321 386 I HA 0.381 4.550 4.170 -0.002 0.000 0.291 386 I C -0.463 175.445 176.117 -0.348 0.000 0.998 386 I CA -0.434 60.639 61.300 -0.378 0.000 1.227 386 I CB 1.523 39.190 38.000 -0.555 0.000 1.368 386 I HN 0.414 nan 8.210 nan 0.000 0.466 387 L N 6.989 128.018 121.223 -0.322 0.000 2.272 387 L HA 0.519 4.858 4.340 -0.002 0.000 0.284 387 L C 0.389 177.091 176.870 -0.280 0.000 1.045 387 L CA -0.439 54.221 54.840 -0.300 0.000 0.842 387 L CB 0.907 42.785 42.059 -0.301 0.000 1.224 387 L HN 0.630 nan 8.230 nan 0.000 0.430 388 A N 2.857 125.534 122.820 -0.238 0.000 2.269 388 A HA 0.227 4.546 4.320 -0.002 0.000 0.302 388 A C -0.324 177.154 177.584 -0.177 0.000 1.266 388 A CA -0.347 51.565 52.037 -0.208 0.000 0.894 388 A CB -0.108 18.790 19.000 -0.170 0.000 1.147 388 A HN 0.773 nan 8.150 nan 0.000 0.537 389 H N 2.947 121.801 119.070 -0.360 0.000 2.800 389 H HA 0.370 4.925 4.556 -0.002 0.000 0.291 389 H C 0.339 175.473 175.328 -0.323 0.000 1.076 389 H CA 0.701 56.516 56.048 -0.388 0.000 1.452 389 H CB 0.519 29.918 29.762 -0.606 0.000 1.461 389 H HN 0.803 nan 8.280 nan 0.000 0.488 390 T N 2.132 116.532 114.554 -0.258 0.000 2.838 390 T HA 0.422 4.771 4.350 -0.002 0.000 0.292 390 T C -0.570 174.107 174.700 -0.039 0.000 1.113 390 T CA -0.980 60.948 62.100 -0.286 0.000 1.008 390 T CB 1.617 70.280 68.868 -0.342 0.000 1.259 390 T HN 0.272 nan 8.240 nan 0.000 0.520 391 I N 1.373 122.130 120.570 0.312 0.000 2.330 391 I HA 0.419 4.588 4.170 -0.002 0.000 0.289 391 I C 0.306 176.572 176.117 0.249 0.000 1.001 391 I CA -0.550 60.885 61.300 0.226 0.000 1.193 391 I CB 1.450 39.588 38.000 0.229 0.000 1.345 391 I HN 0.657 nan 8.210 nan 0.000 0.461 392 K N 4.866 125.372 120.400 0.176 0.000 2.368 392 K HA 0.402 4.721 4.320 -0.002 0.000 0.282 392 K C 1.028 177.748 176.600 0.200 0.000 1.035 392 K CA 0.701 57.096 56.287 0.180 0.000 0.973 392 K CB 0.304 32.891 32.500 0.143 0.000 0.957 392 K HN 0.884 nan 8.250 nan 0.000 0.474 393 G N 3.318 112.250 108.800 0.220 0.000 2.176 393 G HA2 -0.320 3.638 3.960 -0.002 0.000 0.252 393 G HA3 -0.320 3.638 3.960 -0.002 0.000 0.252 393 G C -0.330 174.712 174.900 0.236 0.000 1.024 393 G CA 0.303 45.525 45.100 0.204 0.000 0.755 393 G HN 0.748 nan 8.290 nan 0.000 0.507 394 Y N 0.534 120.924 120.300 0.149 0.000 2.895 394 Y HA 0.275 4.824 4.550 -0.002 0.000 0.334 394 Y C 1.589 177.633 175.900 0.240 0.000 1.261 394 Y CA 1.260 59.439 58.100 0.132 0.000 1.560 394 Y CB 0.311 38.846 38.460 0.124 0.000 1.253 394 Y HN 1.508 nan 8.280 nan 0.000 0.582 395 G N 5.287 113.895 108.800 -0.321 0.000 2.166 395 G HA2 -0.336 3.622 3.960 -0.002 0.000 0.260 395 G HA3 -0.336 3.622 3.960 -0.002 0.000 0.260 395 G C 0.637 175.650 174.900 0.189 0.000 0.986 395 G CA 0.671 45.666 45.100 -0.174 0.000 0.683 395 G HN 0.693 nan 8.290 nan 0.000 0.527 396 M N -0.077 119.586 119.600 0.106 0.000 2.441 396 M HA 0.294 4.773 4.480 -0.002 0.000 0.244 396 M C 2.337 178.515 176.300 -0.204 0.000 1.122 396 M CA 0.781 56.100 55.300 0.032 0.000 1.041 396 M CB 0.119 32.764 32.600 0.075 0.000 1.438 396 M HN 0.740 nan 8.290 nan 0.000 0.484 397 G N 2.817 111.525 108.800 -0.154 0.000 2.690 397 G HA2 -0.469 3.490 3.960 -0.002 0.000 0.362 397 G HA3 -0.469 3.490 3.960 -0.002 0.000 0.362 397 G C 0.451 175.270 174.900 -0.135 0.000 1.132 397 G CA 1.673 46.670 45.100 -0.171 0.000 0.922 397 G HN 0.621 nan 8.290 nan 0.000 0.595 398 D N 1.764 122.037 120.400 -0.210 0.000 2.228 398 D HA 0.274 4.912 4.640 -0.002 0.000 0.203 398 D C 1.813 178.080 176.300 -0.055 0.000 0.988 398 D CA 2.006 55.948 54.000 -0.098 0.000 0.864 398 D CB -0.436 40.310 40.800 -0.091 0.000 0.928 398 D HN 0.975 nan 8.370 nan 0.000 0.469 399 A N 0.219 123.000 122.820 -0.064 0.000 2.311 399 A HA 0.677 4.996 4.320 -0.002 0.000 0.272 399 A C 0.480 178.078 177.584 0.023 0.000 1.438 399 A CA 0.085 52.117 52.037 -0.008 0.000 0.819 399 A CB -0.012 18.992 19.000 0.007 0.000 1.336 399 A HN 0.414 nan 8.150 nan 0.000 0.528 415 D N 0.117 120.553 120.400 0.059 0.000 2.183 415 D HA 0.069 4.708 4.640 -0.002 0.000 0.203 415 D C 1.730 178.097 176.300 0.111 0.000 0.969 415 D CA 1.650 55.697 54.000 0.078 0.000 0.842 415 D CB -0.115 40.721 40.800 0.061 0.000 0.957 415 D HN 0.603 nan 8.370 nan 0.000 0.484 416 G N 0.976 109.824 108.800 0.080 0.000 2.418 416 G HA2 -0.193 3.766 3.960 -0.002 0.000 0.217 416 G HA3 -0.193 3.766 3.960 -0.002 0.000 0.217 416 G C 1.883 176.869 174.900 0.144 0.000 1.158 416 G CA 0.505 45.654 45.100 0.080 0.000 0.771 416 G HN 0.207 nan 8.290 nan 0.000 0.545 417 V N 0.593 120.580 119.914 0.122 0.000 2.358 417 V HA -0.142 3.977 4.120 -0.002 0.000 0.246 417 V C 2.917 179.184 176.094 0.289 0.000 1.047 417 V CA 1.786 64.184 62.300 0.162 0.000 1.035 417 V CB -0.431 31.451 31.823 0.098 0.000 0.658 417 V HN 0.304 nan 8.190 nan 0.000 0.452 418 R N -0.933 119.698 120.500 0.220 0.000 2.096 418 R HA -0.177 4.162 4.340 -0.002 0.000 0.235 418 R C 2.372 178.789 176.300 0.196 0.000 1.127 418 R CA 1.479 57.694 56.100 0.192 0.000 0.968 418 R CB -0.616 29.758 30.300 0.123 0.000 0.861 418 R HN 0.644 nan 8.270 nan 0.000 0.440 419 H N 2.013 121.154 119.070 0.119 0.000 2.321 419 H HA -0.131 4.424 4.556 -0.002 0.000 0.300 419 H C 2.012 177.423 175.328 0.139 0.000 1.087 419 H CA 2.063 58.169 56.048 0.096 0.000 1.319 419 H CB -0.107 29.701 29.762 0.078 0.000 1.379 419 H HN 0.330 nan 8.280 nan 0.000 0.501 420 I N -1.096 119.758 120.570 0.474 0.000 2.394 420 I HA -0.127 4.041 4.170 -0.002 0.000 0.251 420 I C 2.712 179.123 176.117 0.490 0.000 1.136 420 I CA 1.057 62.686 61.300 0.548 0.000 1.425 420 I CB -0.383 37.944 38.000 0.545 0.000 1.079 420 I HN -0.014 nan 8.210 nan 0.000 0.425 421 R N 1.800 122.546 120.500 0.411 0.000 2.073 421 R HA -0.188 4.151 4.340 -0.002 0.000 0.234 421 R C 1.700 178.031 176.300 0.053 0.000 1.134 421 R CA 2.417 58.613 56.100 0.161 0.000 0.952 421 R CB -0.721 29.608 30.300 0.048 0.000 0.850 421 R HN 0.465 nan 8.270 nan 0.000 0.433 422 D N -0.062 120.347 120.400 0.016 0.000 2.097 422 D HA -0.144 4.495 4.640 -0.002 0.000 0.197 422 D C 1.980 178.203 176.300 -0.130 0.000 0.984 422 D CA 1.014 54.973 54.000 -0.069 0.000 0.826 422 D CB -0.348 40.389 40.800 -0.105 0.000 0.973 422 D HN 0.082 nan 8.370 nan 0.000 0.460 423 R N 0.305 120.672 120.500 -0.222 0.000 2.096 423 R HA -0.115 4.224 4.340 -0.002 0.000 0.240 423 R C 1.306 177.297 176.300 -0.514 0.000 1.139 423 R CA 1.320 57.155 56.100 -0.443 0.000 0.952 423 R CB -0.705 29.249 30.300 -0.576 0.000 0.854 423 R HN 0.189 nan 8.270 nan 0.000 0.436 424 F N 0.113 120.067 119.950 0.006 0.000 2.647 424 F HA 0.305 4.831 4.527 -0.002 0.000 0.300 424 F C -0.103 175.709 175.800 0.019 0.000 1.106 424 F CA -0.477 57.547 58.000 0.039 0.000 1.313 424 F CB -0.331 38.732 39.000 0.105 0.000 1.007 424 F HN 0.019 nan 8.300 nan 0.000 0.536 425 N N -0.067 118.679 118.700 0.077 0.000 2.707 425 N HA -0.181 4.557 4.740 -0.002 0.000 0.253 425 N C -0.685 174.837 175.510 0.020 0.000 0.998 425 N CA 0.211 53.276 53.050 0.026 0.000 0.751 425 N CB -1.508 36.993 38.487 0.022 0.000 0.920 425 N HN 0.032 nan 8.380 nan 0.000 0.539 426 V N 1.128 121.027 119.914 -0.024 0.000 2.572 426 V HA 0.144 4.263 4.120 -0.002 0.000 0.291 426 V C -1.205 174.743 176.094 -0.244 0.000 1.039 426 V CA -0.921 61.278 62.300 -0.168 0.000 1.055 426 V CB 0.833 32.397 31.823 -0.431 0.000 0.969 426 V HN 0.214 nan 8.190 nan 0.000 0.482 427 P HA 0.191 nan 4.420 nan 0.000 0.241 427 P C -0.783 176.384 177.300 -0.223 0.000 1.760 427 P CA 0.198 63.214 63.100 -0.141 0.000 1.081 427 P CB 0.220 31.901 31.700 -0.031 0.000 1.975 428 V N 2.034 121.774 119.914 -0.290 0.000 2.569 428 V HA 0.212 4.331 4.120 -0.002 0.000 0.301 428 V C 0.640 176.638 176.094 -0.161 0.000 1.044 428 V CA -0.610 61.527 62.300 -0.273 0.000 0.874 428 V CB 2.117 33.636 31.823 -0.507 0.000 1.002 428 V HN 0.436 nan 8.190 nan 0.000 0.424 429 S N 1.987 117.636 115.700 -0.086 0.000 2.614 429 S HA 0.226 4.694 4.470 -0.002 0.000 0.265 429 S C 0.664 175.248 174.600 -0.027 0.000 1.303 429 S CA -0.379 57.792 58.200 -0.048 0.000 1.000 429 S CB 1.094 64.277 63.200 -0.028 0.000 0.935 429 S HN 0.664 nan 8.310 nan 0.000 0.551 430 D N 1.416 121.807 120.400 -0.014 0.000 2.178 430 D HA -0.005 4.633 4.640 -0.002 0.000 0.201 430 D C 2.077 178.383 176.300 0.010 0.000 0.980 430 D CA 1.640 55.642 54.000 0.003 0.000 0.842 430 D CB -0.664 40.138 40.800 0.003 0.000 0.948 430 D HN 0.719 nan 8.370 nan 0.000 0.472 431 A N 0.396 123.218 122.820 0.004 0.000 2.015 431 A HA -0.133 4.186 4.320 -0.002 0.000 0.219 431 A C 1.476 179.067 177.584 0.011 0.000 1.163 431 A CA 1.370 53.411 52.037 0.006 0.000 0.646 431 A CB 0.007 19.009 19.000 0.002 0.000 0.806 431 A HN 0.023 nan 8.150 nan 0.000 0.448 432 D N -1.221 119.186 120.400 0.013 0.000 2.423 432 D HA 0.097 4.735 4.640 -0.002 0.000 0.208 432 D C 1.612 177.944 176.300 0.053 0.000 1.068 432 D CA -0.070 53.944 54.000 0.023 0.000 0.860 432 D CB -0.121 40.688 40.800 0.016 0.000 0.992 432 D HN 0.433 nan 8.370 nan 0.000 0.504 433 I N 1.318 121.928 120.570 0.066 0.000 2.248 433 I HA -0.330 3.838 4.170 -0.002 0.000 0.248 433 I C 1.349 177.538 176.117 0.119 0.000 1.107 433 I CA 1.544 62.926 61.300 0.138 0.000 1.373 433 I CB 0.285 38.363 38.000 0.130 0.000 1.055 433 I HN -0.126 nan 8.210 nan 0.000 0.418 434 E N 0.686 120.924 120.200 0.063 0.000 2.268 434 E HA -0.205 4.144 4.350 -0.002 0.000 0.195 434 E C 1.800 178.406 176.600 0.010 0.000 0.995 434 E CA 0.919 57.339 56.400 0.034 0.000 0.836 434 E CB -0.089 29.622 29.700 0.020 0.000 0.763 434 E HN 0.479 nan 8.360 nan 0.000 0.491 435 K N 0.451 120.858 120.400 0.012 0.000 2.486 435 K HA 0.104 4.422 4.320 -0.002 0.000 0.194 435 K C -0.014 176.547 176.600 -0.064 0.000 1.033 435 K CA 0.113 56.386 56.287 -0.022 0.000 1.004 435 K CB 0.002 32.494 32.500 -0.014 0.000 0.798 435 K HN 0.047 nan 8.250 nan 0.000 0.495 436 L N 1.049 122.253 121.223 -0.031 0.000 3.677 436 L HA -0.159 4.179 4.340 -0.002 0.000 0.464 436 L C -2.176 174.569 176.870 -0.208 0.000 1.278 436 L CA -0.615 54.154 54.840 -0.119 0.000 0.806 436 L CB -1.535 40.392 42.059 -0.220 0.000 1.610 436 L HN 0.141 nan 8.230 nan 0.000 0.867 437 P HA 0.095 nan 4.420 nan 0.000 0.275 437 P C -0.461 176.883 177.300 0.075 0.000 1.228 437 P CA 0.017 63.098 63.100 -0.032 0.000 0.786 437 P CB 0.574 32.323 31.700 0.083 0.000 0.927 438 Y N 0.870 121.233 120.300 0.105 0.000 2.301 438 Y HA 0.357 4.906 4.550 -0.002 0.000 0.325 438 Y C 1.155 177.166 175.900 0.186 0.000 1.203 438 Y CA -0.784 57.367 58.100 0.083 0.000 1.255 438 Y CB 0.841 39.178 38.460 -0.206 0.000 1.232 438 Y HN 0.122 nan 8.280 nan 0.000 0.501 439 I N 2.300 123.101 120.570 0.385 0.000 2.437 439 I HA 0.368 4.537 4.170 -0.002 0.000 0.298 439 I C -0.072 176.069 176.117 0.039 0.000 0.984 439 I CA -0.439 60.930 61.300 0.115 0.000 1.214 439 I CB 1.703 39.667 38.000 -0.060 0.000 1.365 439 I HN 0.645 nan 8.210 nan 0.000 0.469 440 T N 1.804 116.278 114.554 -0.132 0.000 2.906 440 T HA 0.610 4.959 4.350 -0.002 0.000 0.295 440 T C -0.857 173.651 174.700 -0.319 0.000 1.075 440 T CA -0.698 61.271 62.100 -0.218 0.000 1.005 440 T CB 1.490 70.319 68.868 -0.065 0.000 1.136 440 T HN 0.228 nan 8.240 nan 0.000 0.498 441 F N 1.738 121.737 119.950 0.083 0.000 2.402 441 F HA 0.461 4.987 4.527 -0.002 0.000 0.355 441 F C -2.241 173.628 175.800 0.116 0.000 1.123 441 F CA -2.417 55.652 58.000 0.115 0.000 1.021 441 F CB 1.867 40.958 39.000 0.152 0.000 1.160 441 F HN 0.358 nan 8.300 nan 0.000 0.451 442 P HA -0.066 nan 4.420 nan 0.000 0.266 442 P C -0.453 176.744 177.300 -0.171 0.000 1.195 442 P CA -0.124 62.992 63.100 0.027 0.000 0.768 442 P CB 0.575 32.295 31.700 0.034 0.000 0.838 443 E N 1.576 121.520 120.200 -0.427 0.000 2.415 443 E HA 0.216 4.565 4.350 -0.002 0.000 0.263 443 E C 1.045 177.460 176.600 -0.309 0.000 0.995 443 E CA 0.797 56.708 56.400 -0.814 0.000 0.915 443 E CB -0.417 28.976 29.700 -0.511 0.000 0.951 443 E HN 0.731 nan 8.360 nan 0.000 0.449 444 G N 3.145 111.836 108.800 -0.181 0.000 2.259 444 G HA2 -0.299 3.660 3.960 -0.002 0.000 0.217 444 G HA3 -0.299 3.660 3.960 -0.002 0.000 0.217 444 G C 0.223 175.136 174.900 0.021 0.000 1.001 444 G CA 0.112 45.191 45.100 -0.035 0.000 0.627 444 G HN 0.850 nan 8.290 nan 0.000 0.501 445 S N 0.371 116.094 115.700 0.039 0.000 2.593 445 S HA 0.497 4.966 4.470 -0.002 0.000 0.269 445 S C 1.074 175.715 174.600 0.068 0.000 1.334 445 S CA 0.779 59.018 58.200 0.066 0.000 1.015 445 S CB 2.111 65.378 63.200 0.111 0.000 0.912 445 S HN 0.492 nan 8.310 nan 0.000 0.541 446 E N 0.993 121.203 120.200 0.016 0.000 2.085 446 E HA -0.214 4.134 4.350 -0.002 0.000 0.194 446 E C 1.549 178.125 176.600 -0.040 0.000 0.994 446 E CA 1.630 58.030 56.400 0.001 0.000 0.801 446 E CB -0.149 29.531 29.700 -0.033 0.000 0.743 446 E HN 0.834 nan 8.360 nan 0.000 0.453 447 E N -0.245 119.830 120.200 -0.208 0.000 2.051 447 E HA -0.218 4.130 4.350 -0.002 0.000 0.192 447 E C 1.998 178.473 176.600 -0.209 0.000 0.991 447 E CA 1.395 57.511 56.400 -0.472 0.000 0.799 447 E CB -0.365 28.439 29.700 -1.492 0.000 0.748 447 E HN 0.346 nan 8.360 nan 0.000 0.449 448 H N 0.312 119.322 119.070 -0.101 0.000 2.352 448 H HA -0.086 4.469 4.556 -0.002 0.000 0.299 448 H C 1.684 177.122 175.328 0.183 0.000 1.097 448 H CA 1.972 58.099 56.048 0.132 0.000 1.311 448 H CB -0.004 29.880 29.762 0.202 0.000 1.377 448 H HN 0.135 nan 8.280 nan 0.000 0.504 449 T N 0.296 115.022 114.554 0.285 0.000 2.674 449 T HA -0.200 4.148 4.350 -0.002 0.000 0.265 449 T C 1.815 176.591 174.700 0.127 0.000 1.039 449 T CA 1.635 63.867 62.100 0.220 0.000 1.150 449 T CB -0.787 68.183 68.868 0.169 0.000 0.864 449 T HN 0.420 nan 8.240 nan 0.000 0.427 450 Y N 1.372 121.661 120.300 -0.018 0.000 2.181 450 Y HA -0.089 4.460 4.550 -0.002 0.000 0.288 450 Y C 2.199 178.049 175.900 -0.084 0.000 1.146 450 Y CA 0.930 59.000 58.100 -0.050 0.000 1.164 450 Y CB -0.432 37.986 38.460 -0.069 0.000 0.982 450 Y HN 0.094 nan 8.280 nan 0.000 0.515 451 L N -0.264 120.981 121.223 0.037 0.000 1.990 451 L HA -0.302 4.036 4.340 -0.002 0.000 0.213 451 L C 2.323 179.054 176.870 -0.231 0.000 1.072 451 L CA 2.206 56.976 54.840 -0.118 0.000 0.755 451 L CB -1.028 40.894 42.059 -0.228 0.000 0.889 451 L HN 0.305 nan 8.230 nan 0.000 0.432 452 H N -0.722 118.295 119.070 -0.089 0.000 2.436 452 H HA 0.104 4.659 4.556 -0.002 0.000 0.294 452 H C 2.147 177.411 175.328 -0.108 0.000 1.048 452 H CA 1.108 57.128 56.048 -0.047 0.000 1.353 452 H CB -0.245 29.475 29.762 -0.070 0.000 1.414 452 H HN 0.545 nan 8.280 nan 0.000 0.536 453 A N 1.392 124.182 122.820 -0.049 0.000 1.877 453 A HA -0.179 4.140 4.320 -0.002 0.000 0.216 453 A C 2.366 179.810 177.584 -0.233 0.000 1.186 453 A CA 1.272 53.229 52.037 -0.134 0.000 0.620 453 A CB -0.213 18.684 19.000 -0.171 0.000 0.822 453 A HN 0.269 nan 8.150 nan 0.000 0.443 454 Q N -0.493 119.092 119.800 -0.358 0.000 2.084 454 Q HA -0.132 4.207 4.340 -0.002 0.000 0.202 454 Q C 2.208 178.061 176.000 -0.245 0.000 0.978 454 Q CA 1.194 56.778 55.803 -0.364 0.000 0.844 454 Q CB -0.452 28.008 28.738 -0.464 0.000 0.898 454 Q HN 0.488 nan 8.270 nan 0.000 0.426 455 R N 0.639 121.008 120.500 -0.218 0.000 2.092 455 R HA -0.099 4.239 4.340 -0.002 0.000 0.231 455 R C 2.142 178.263 176.300 -0.299 0.000 1.119 455 R CA 1.074 57.016 56.100 -0.264 0.000 0.970 455 R CB -0.539 29.497 30.300 -0.440 0.000 0.864 455 R HN 0.281 nan 8.270 nan 0.000 0.440 456 Q N 1.181 120.839 119.800 -0.237 0.000 2.124 456 Q HA -0.088 4.251 4.340 -0.002 0.000 0.202 456 Q C 1.483 177.371 176.000 -0.187 0.000 0.977 456 Q CA 1.693 57.390 55.803 -0.176 0.000 0.850 456 Q CB -0.015 28.670 28.738 -0.087 0.000 0.901 456 Q HN 0.189 nan 8.270 nan 0.000 0.429 457 K N -0.785 119.496 120.400 -0.198 0.000 2.442 457 K HA 0.016 4.335 4.320 -0.002 0.000 0.198 457 K C 0.469 176.886 176.600 -0.305 0.000 1.042 457 K CA 0.549 56.704 56.287 -0.219 0.000 0.958 457 K CB 0.208 32.597 32.500 -0.185 0.000 0.766 457 K HN 0.195 nan 8.250 nan 0.000 0.474 458 L N 0.482 121.540 121.223 -0.275 0.000 3.017 458 L HA 0.189 4.528 4.340 -0.002 0.000 0.255 458 L C -0.477 176.294 176.870 -0.164 0.000 1.247 458 L CA -0.269 54.426 54.840 -0.242 0.000 1.038 458 L CB -0.035 41.978 42.059 -0.075 0.000 1.380 458 L HN 0.350 nan 8.230 nan 0.000 0.548 459 H N -1.332 117.707 119.070 -0.052 0.000 3.237 459 H HA -0.154 4.400 4.556 -0.002 0.000 0.231 459 H C 0.885 176.168 175.328 -0.075 0.000 1.148 459 H CA 0.781 56.805 56.048 -0.041 0.000 1.155 459 H CB -1.359 28.402 29.762 -0.000 0.000 1.210 459 H HN 0.625 nan 8.280 nan 0.000 0.317 460 G N -1.025 107.698 108.800 -0.128 0.000 2.297 460 G HA2 0.003 3.961 3.960 -0.002 0.000 0.209 460 G HA3 0.003 3.961 3.960 -0.002 0.000 0.209 460 G C -1.370 173.220 174.900 -0.517 0.000 1.267 460 G CA -0.386 44.528 45.100 -0.310 0.000 1.127 460 G HN 0.178 nan 8.290 nan 0.000 0.498 461 Y N 0.417 120.774 120.300 0.095 0.000 2.487 461 Y HA 0.811 5.360 4.550 -0.002 0.000 0.337 461 Y C 0.787 176.731 175.900 0.073 0.000 1.076 461 Y CA -0.519 57.637 58.100 0.095 0.000 1.115 461 Y CB 1.887 40.376 38.460 0.048 0.000 1.235 461 Y HN 0.853 nan 8.280 nan 0.000 0.468 462 L N 0.840 122.220 121.223 0.260 0.000 2.465 462 L HA 0.837 5.175 4.340 -0.002 0.000 0.257 462 L C -3.135 173.805 176.870 0.117 0.000 0.988 462 L CA -2.358 52.562 54.840 0.134 0.000 0.827 462 L CB 2.678 44.838 42.059 0.169 0.000 1.397 462 L HN 0.286 nan 8.230 nan 0.000 0.410 463 P HA 0.302 nan 4.420 nan 0.000 0.277 463 P C -0.978 175.961 177.300 -0.601 0.000 1.240 463 P CA -0.112 62.759 63.100 -0.381 0.000 0.798 463 P CB 1.691 33.064 31.700 -0.545 0.000 0.979 464 S N 1.303 116.800 115.700 -0.338 0.000 2.570 464 S HA 0.701 5.169 4.470 -0.002 0.000 0.270 464 S C -1.100 173.403 174.600 -0.162 0.000 1.149 464 S CA -0.921 57.129 58.200 -0.249 0.000 0.837 464 S CB 2.483 65.628 63.200 -0.093 0.000 1.124 464 S HN 0.673 nan 8.310 nan 0.000 0.465 465 R N 0.716 121.154 120.500 -0.103 0.000 2.651 465 R HA 0.450 4.789 4.340 -0.002 0.000 0.278 465 R C -1.675 174.607 176.300 -0.029 0.000 1.010 465 R CA -0.446 55.607 56.100 -0.079 0.000 0.896 465 R CB 2.014 32.264 30.300 -0.085 0.000 1.211 465 R HN 0.851 nan 8.270 nan 0.000 0.456 466 Q N 4.832 124.618 119.800 -0.024 0.000 2.340 466 Q HA 0.315 4.654 4.340 -0.002 0.000 0.259 466 Q C -2.058 173.961 176.000 0.032 0.000 0.964 466 Q CA -2.185 53.626 55.803 0.014 0.000 0.900 466 Q CB 1.862 30.619 28.738 0.030 0.000 1.228 466 Q HN 0.410 nan 8.270 nan 0.000 0.449 467 P HA -0.041 nan 4.420 nan 0.000 0.219 467 P C -0.641 176.776 177.300 0.195 0.000 1.150 467 P CA 0.931 64.092 63.100 0.102 0.000 0.814 467 P CB 0.462 32.198 31.700 0.060 0.000 0.787 468 N N -0.732 118.044 118.700 0.126 0.000 2.265 468 N HA 0.284 5.022 4.740 -0.002 0.000 0.300 468 N C -0.628 174.966 175.510 0.140 0.000 1.148 468 N CA -0.668 52.427 53.050 0.075 0.000 0.772 468 N CB 1.451 39.862 38.487 -0.126 0.000 1.434 468 N HN -0.092 nan 8.380 nan 0.000 0.481 469 F N -1.042 119.026 119.950 0.197 0.000 2.375 469 F HA 0.417 4.943 4.527 -0.002 0.000 0.333 469 F C 1.797 177.658 175.800 0.103 0.000 1.104 469 F CA -0.704 57.402 58.000 0.176 0.000 1.149 469 F CB 0.199 39.342 39.000 0.238 0.000 1.190 469 F HN 0.492 nan 8.300 nan 0.000 0.533 470 T N -1.505 113.220 114.554 0.285 0.000 2.937 470 T HA 0.002 4.351 4.350 -0.002 0.000 0.260 470 T C 0.525 175.351 174.700 0.211 0.000 1.051 470 T CA 0.493 62.688 62.100 0.159 0.000 1.141 470 T CB -0.732 68.209 68.868 0.121 0.000 0.879 470 T HN 0.821 nan 8.240 nan 0.000 0.459 471 E N 1.480 121.881 120.200 0.335 0.000 2.422 471 E HA 0.140 4.489 4.350 -0.002 0.000 0.260 471 E C -0.205 176.597 176.600 0.337 0.000 1.108 471 E CA -0.654 55.909 56.400 0.272 0.000 0.943 471 E CB 0.469 30.293 29.700 0.207 0.000 0.961 471 E HN 0.008 nan 8.360 nan 0.000 0.443 472 K N 3.163 123.690 120.400 0.213 0.000 2.293 472 K HA 0.280 4.599 4.320 -0.002 0.000 0.267 472 K C -0.867 175.840 176.600 0.178 0.000 1.010 472 K CA -0.629 55.775 56.287 0.196 0.000 0.875 472 K CB 0.682 33.250 32.500 0.113 0.000 1.106 472 K HN 0.565 nan 8.250 nan 0.000 0.450 473 L N 2.798 124.152 121.223 0.218 0.000 2.379 473 L HA 0.298 4.636 4.340 -0.002 0.000 0.269 473 L C 0.636 177.577 176.870 0.118 0.000 1.084 473 L CA -0.585 54.342 54.840 0.146 0.000 0.802 473 L CB 0.920 43.069 42.059 0.149 0.000 1.175 473 L HN 0.351 nan 8.230 nan 0.000 0.448 474 E N 3.937 124.188 120.200 0.085 0.000 2.261 474 E HA 0.323 4.672 4.350 -0.002 0.000 0.239 474 E C -0.526 176.121 176.600 0.078 0.000 0.991 474 E CA -0.275 56.170 56.400 0.075 0.000 0.847 474 E CB 0.703 30.435 29.700 0.053 0.000 1.223 474 E HN 0.426 nan 8.360 nan 0.000 0.446 475 L N 3.485 124.770 121.223 0.103 0.000 2.461 475 L HA 0.174 4.512 4.340 -0.002 0.000 0.272 475 L C -1.547 175.406 176.870 0.139 0.000 1.197 475 L CA -1.453 53.460 54.840 0.122 0.000 0.836 475 L CB -0.172 41.968 42.059 0.135 0.000 1.105 475 L HN 0.103 nan 8.230 nan 0.000 0.477 476 P HA 0.064 nan 4.420 nan 0.000 0.271 476 P C -0.622 176.874 177.300 0.327 0.000 1.218 476 P CA -0.412 62.776 63.100 0.148 0.000 0.780 476 P CB 1.017 32.737 31.700 0.033 0.000 0.901 477 S N 1.821 117.650 115.700 0.216 0.000 2.645 477 S HA 0.111 4.580 4.470 -0.002 0.000 0.266 477 S C 1.215 175.903 174.600 0.146 0.000 1.258 477 S CA -0.682 57.648 58.200 0.217 0.000 0.990 477 S CB 0.359 63.610 63.200 0.086 0.000 0.967 477 S HN 0.364 nan 8.310 nan 0.000 0.556 478 L N 0.534 121.575 121.223 -0.304 0.000 2.131 478 L HA -0.006 4.333 4.340 -0.002 0.000 0.210 478 L C 2.546 179.440 176.870 0.040 0.000 1.092 478 L CA 1.879 56.500 54.840 -0.365 0.000 0.759 478 L CB -1.159 40.561 42.059 -0.565 0.000 0.903 478 L HN 0.895 nan 8.230 nan 0.000 0.435 479 Q N -0.216 119.579 119.800 -0.008 0.000 2.226 479 Q HA -0.195 4.144 4.340 -0.002 0.000 0.204 479 Q C 1.655 177.655 176.000 -0.001 0.000 0.975 479 Q CA 1.623 57.427 55.803 0.002 0.000 0.866 479 Q CB -0.371 28.357 28.738 -0.016 0.000 0.915 479 Q HN 0.555 nan 8.270 nan 0.000 0.440 480 D N -1.015 119.369 120.400 -0.027 0.000 2.310 480 D HA -0.119 4.519 4.640 -0.002 0.000 0.212 480 D C 0.189 176.304 176.300 -0.307 0.000 0.965 480 D CA 0.708 54.594 54.000 -0.191 0.000 0.879 480 D CB -0.016 40.604 40.800 -0.301 0.000 0.921 480 D HN 0.331 nan 8.370 nan 0.000 0.510 481 F N -0.071 119.851 119.950 -0.046 0.000 2.639 481 F HA 0.284 4.810 4.527 -0.001 0.000 0.300 481 F C 2.218 177.996 175.800 -0.038 0.000 1.109 481 F CA -0.491 57.485 58.000 -0.039 0.000 1.335 481 F CB 0.046 39.029 39.000 -0.027 0.000 1.014 481 F HN -0.134 nan 8.300 nan 0.000 0.537 482 G N 0.873 109.720 108.800 0.078 0.000 2.556 482 G HA2 -0.376 3.583 3.960 -0.002 0.000 0.220 482 G HA3 -0.376 3.583 3.960 -0.002 0.000 0.220 482 G C 1.972 176.892 174.900 0.033 0.000 1.156 482 G CA 1.161 46.284 45.100 0.037 0.000 0.766 482 G HN 0.443 nan 8.290 nan 0.000 0.583 483 A N 0.344 123.177 122.820 0.022 0.000 1.940 483 A HA 0.067 4.386 4.320 -0.002 0.000 0.219 483 A C 2.413 180.021 177.584 0.040 0.000 1.176 483 A CA 1.421 53.468 52.037 0.016 0.000 0.631 483 A CB -0.371 18.627 19.000 -0.003 0.000 0.814 483 A HN 0.394 nan 8.150 nan 0.000 0.446 484 L N -0.692 120.577 121.223 0.076 0.000 2.376 484 L HA -0.043 4.296 4.340 -0.002 0.000 0.219 484 L C 1.934 178.880 176.870 0.126 0.000 1.133 484 L CA 0.406 55.306 54.840 0.099 0.000 0.816 484 L CB -0.247 41.892 42.059 0.133 0.000 0.933 484 L HN 0.386 nan 8.230 nan 0.000 0.449 485 L N -1.373 119.908 121.223 0.096 0.000 2.509 485 L HA 0.053 4.392 4.340 -0.002 0.000 0.222 485 L C 0.907 177.784 176.870 0.011 0.000 1.123 485 L CA 0.131 55.011 54.840 0.066 0.000 0.856 485 L CB -0.149 41.913 42.059 0.005 0.000 0.985 485 L HN 0.158 nan 8.230 nan 0.000 0.456 486 E N 0.980 121.193 120.200 0.021 0.000 2.314 486 E HA 0.105 4.454 4.350 -0.002 0.000 0.262 486 E C -0.388 176.218 176.600 0.010 0.000 1.093 486 E CA -0.346 56.054 56.400 -0.001 0.000 0.908 486 E CB 1.078 30.777 29.700 -0.002 0.000 1.091 486 E HN 0.083 nan 8.360 nan 0.000 0.425 487 E N 1.436 121.633 120.200 -0.006 0.000 2.414 487 E HA -0.068 4.281 4.350 -0.002 0.000 0.263 487 E C -0.553 176.033 176.600 -0.023 0.000 1.000 487 E CA -0.201 56.186 56.400 -0.021 0.000 0.914 487 E CB 0.555 30.267 29.700 0.019 0.000 0.948 487 E HN 0.142 nan 8.360 nan 0.000 0.444 488 Q N 2.423 122.179 119.800 -0.074 0.000 2.243 488 Q HA 0.057 4.396 4.340 -0.002 0.000 0.252 488 Q C 0.401 176.400 176.000 -0.001 0.000 0.909 488 Q CA -0.058 55.720 55.803 -0.041 0.000 0.922 488 Q CB 1.839 30.541 28.738 -0.059 0.000 1.215 488 Q HN 0.661 nan 8.270 nan 0.000 0.427 489 S N 2.800 118.513 115.700 0.023 0.000 2.345 489 S HA -0.030 4.438 4.470 -0.002 0.000 0.219 489 S C 0.399 175.033 174.600 0.058 0.000 1.031 489 S CA 1.107 59.336 58.200 0.049 0.000 0.984 489 S CB 0.347 63.566 63.200 0.031 0.000 0.874 489 S HN 0.412 nan 8.310 nan 0.000 0.451 490 K N 1.648 122.068 120.400 0.033 0.000 2.098 490 K HA 0.291 4.609 4.320 -0.002 0.000 0.257 490 K C -0.442 176.178 176.600 0.033 0.000 0.999 490 K CA -0.291 56.016 56.287 0.034 0.000 0.924 490 K CB 0.732 33.240 32.500 0.014 0.000 1.028 490 K HN 0.375 nan 8.250 nan 0.000 0.466 491 E N 2.416 122.644 120.200 0.046 0.000 2.289 491 E HA 0.200 4.549 4.350 -0.002 0.000 0.278 491 E C -0.023 176.566 176.600 -0.019 0.000 1.032 491 E CA -0.158 56.267 56.400 0.042 0.000 0.854 491 E CB 0.637 30.387 29.700 0.084 0.000 1.046 491 E HN 0.406 nan 8.360 nan 0.000 0.409 492 I N -1.401 119.123 120.570 -0.076 0.000 3.466 492 I HA 0.602 4.771 4.170 -0.002 0.000 0.311 492 I C -0.285 175.691 176.117 -0.236 0.000 1.155 492 I CA -1.018 60.216 61.300 -0.110 0.000 0.959 492 I CB 2.056 40.012 38.000 -0.073 0.000 1.332 492 I HN 0.425 nan 8.210 nan 0.000 0.483 493 S N -0.907 114.676 115.700 -0.195 0.000 2.726 493 S HA 0.407 4.876 4.470 -0.002 0.000 0.308 493 S C 0.739 175.255 174.600 -0.140 0.000 1.115 493 S CA 0.143 58.189 58.200 -0.257 0.000 0.965 493 S CB 1.311 64.417 63.200 -0.156 0.000 1.145 493 S HN 0.861 nan 8.310 nan 0.000 0.532 494 T N -2.023 112.466 114.554 -0.107 0.000 3.035 494 T HA -0.028 4.321 4.350 -0.002 0.000 0.268 494 T C 1.490 176.217 174.700 0.045 0.000 1.109 494 T CA 1.525 63.616 62.100 -0.015 0.000 1.119 494 T CB -1.037 67.836 68.868 0.008 0.000 0.900 494 T HN 0.612 nan 8.240 nan 0.000 0.503 495 T N 1.908 116.486 114.554 0.040 0.000 2.851 495 T HA 0.243 4.591 4.350 -0.002 0.000 0.262 495 T C 1.861 176.654 174.700 0.155 0.000 1.043 495 T CA 0.645 62.818 62.100 0.123 0.000 1.140 495 T CB -0.312 68.621 68.868 0.108 0.000 0.872 495 T HN 0.363 nan 8.240 nan 0.000 0.446 496 I N 1.438 122.041 120.570 0.054 0.000 2.286 496 I HA -0.165 4.003 4.170 -0.002 0.000 0.248 496 I C 2.845 178.966 176.117 0.007 0.000 1.115 496 I CA 0.920 62.230 61.300 0.016 0.000 1.392 496 I CB -0.375 37.612 38.000 -0.022 0.000 1.065 496 I HN 0.193 nan 8.210 nan 0.000 0.418 497 A N 0.843 123.679 122.820 0.026 0.000 1.902 497 A HA -0.261 4.057 4.320 -0.002 0.000 0.217 497 A C 2.211 179.819 177.584 0.040 0.000 1.181 497 A CA 1.483 53.537 52.037 0.029 0.000 0.623 497 A CB -0.928 18.095 19.000 0.038 0.000 0.818 497 A HN 0.486 nan 8.150 nan 0.000 0.443 498 F N 1.051 120.975 119.950 -0.043 0.000 2.095 498 F HA -0.163 4.363 4.527 -0.002 0.000 0.298 498 F C 2.104 177.847 175.800 -0.095 0.000 1.104 498 F CA 2.080 60.041 58.000 -0.064 0.000 1.232 498 F CB -0.647 38.321 39.000 -0.053 0.000 0.987 498 F HN 0.010 nan 8.300 nan 0.000 0.475 499 V N 1.371 121.019 119.914 -0.444 0.000 2.332 499 V HA -0.296 3.823 4.120 -0.002 0.000 0.248 499 V C 2.570 178.432 176.094 -0.387 0.000 1.055 499 V CA 2.338 64.315 62.300 -0.538 0.000 1.038 499 V CB -0.793 30.908 31.823 -0.204 0.000 0.651 499 V HN 0.324 nan 8.190 nan 0.000 0.450 500 R N 0.062 120.431 120.500 -0.218 0.000 2.092 500 R HA -0.072 4.267 4.340 -0.002 0.000 0.231 500 R C 2.417 178.637 176.300 -0.134 0.000 1.119 500 R CA 1.345 57.358 56.100 -0.144 0.000 0.970 500 R CB -0.526 29.734 30.300 -0.067 0.000 0.864 500 R HN 0.541 nan 8.270 nan 0.000 0.440 501 A N 1.172 123.916 122.820 -0.127 0.000 1.930 501 A HA -0.104 4.215 4.320 -0.002 0.000 0.217 501 A C 2.131 179.629 177.584 -0.144 0.000 1.175 501 A CA 0.902 52.956 52.037 0.028 0.000 0.627 501 A CB -0.423 18.587 19.000 0.017 0.000 0.815 501 A HN 0.204 nan 8.150 nan 0.000 0.443 502 L N -0.286 120.654 121.223 -0.471 0.000 2.017 502 L HA -0.207 4.132 4.340 -0.002 0.000 0.208 502 L C 2.363 179.024 176.870 -0.348 0.000 1.073 502 L CA 1.300 55.787 54.840 -0.588 0.000 0.745 502 L CB -0.469 41.103 42.059 -0.812 0.000 0.894 502 L HN 0.449 nan 8.230 nan 0.000 0.432 503 N N -0.467 118.062 118.700 -0.285 0.000 2.149 503 N HA -0.171 4.567 4.740 -0.002 0.000 0.188 503 N C 1.758 177.153 175.510 -0.192 0.000 1.019 503 N CA 1.381 54.310 53.050 -0.202 0.000 0.857 503 N CB -0.160 38.226 38.487 -0.168 0.000 0.997 503 N HN 0.165 nan 8.380 nan 0.000 0.426 504 V N 1.711 121.493 119.914 -0.219 0.000 2.407 504 V HA -0.187 3.932 4.120 -0.002 0.000 0.248 504 V C 2.333 178.245 176.094 -0.304 0.000 1.055 504 V CA 1.323 63.434 62.300 -0.315 0.000 1.049 504 V CB -0.341 31.155 31.823 -0.546 0.000 0.662 504 V HN 0.296 nan 8.190 nan 0.000 0.455 505 M N -1.061 118.404 119.600 -0.225 0.000 2.254 505 M HA -0.077 4.402 4.480 -0.002 0.000 0.265 505 M C 1.893 178.123 176.300 -0.116 0.000 1.066 505 M CA 1.292 56.510 55.300 -0.138 0.000 1.123 505 M CB -0.292 32.250 32.600 -0.097 0.000 1.388 505 M HN 0.221 nan 8.290 nan 0.000 0.425 506 L N 0.369 121.512 121.223 -0.134 0.000 2.456 506 L HA -0.108 4.230 4.340 -0.002 0.000 0.224 506 L C 1.772 178.593 176.870 -0.082 0.000 1.148 506 L CA 1.621 56.405 54.840 -0.094 0.000 0.825 506 L CB -0.911 41.091 42.059 -0.095 0.000 0.937 506 L HN 0.330 nan 8.230 nan 0.000 0.450 507 K N -0.739 119.597 120.400 -0.105 0.000 2.361 507 K HA 0.036 4.355 4.320 -0.002 0.000 0.194 507 K C 0.873 177.424 176.600 -0.081 0.000 1.032 507 K CA -0.246 55.985 56.287 -0.093 0.000 1.048 507 K CB 0.374 32.805 32.500 -0.114 0.000 0.842 507 K HN 0.171 nan 8.250 nan 0.000 0.526 508 N N 2.435 121.086 118.700 -0.082 0.000 2.420 508 N HA -0.052 4.686 4.740 -0.002 0.000 0.262 508 N C 0.777 176.268 175.510 -0.032 0.000 1.144 508 N CA 0.288 53.305 53.050 -0.055 0.000 0.952 508 N CB 1.033 39.494 38.487 -0.043 0.000 1.081 508 N HN -0.039 nan 8.380 nan 0.000 0.480 509 K N 2.770 123.155 120.400 -0.025 0.000 2.103 509 K HA -0.137 4.182 4.320 -0.002 0.000 0.207 509 K C 1.393 177.988 176.600 -0.009 0.000 1.048 509 K CA 1.197 57.474 56.287 -0.017 0.000 0.930 509 K CB -0.256 32.237 32.500 -0.013 0.000 0.716 509 K HN 0.542 nan 8.250 nan 0.000 0.444 510 S N 0.721 116.421 115.700 -0.000 0.000 2.383 510 S HA -0.064 4.404 4.470 -0.002 0.000 0.227 510 S C 1.890 176.489 174.600 -0.001 0.000 1.026 510 S CA 1.197 59.401 58.200 0.007 0.000 0.981 510 S CB -0.113 63.102 63.200 0.025 0.000 0.818 510 S HN 0.517 nan 8.310 nan 0.000 0.472 511 I N -1.480 119.088 120.570 -0.003 0.000 4.227 511 I HA 0.309 4.478 4.170 -0.002 0.000 0.334 511 I C 1.626 177.740 176.117 -0.006 0.000 1.341 511 I CA -0.157 61.135 61.300 -0.012 0.000 1.123 511 I CB -0.117 37.880 38.000 -0.004 0.000 1.097 511 I HN 0.103 nan 8.210 nan 0.000 0.399 512 K N 1.200 121.594 120.400 -0.011 0.000 2.074 512 K HA -0.195 4.124 4.320 -0.002 0.000 0.209 512 K C 0.848 177.449 176.600 0.003 0.000 1.048 512 K CA 2.200 58.480 56.287 -0.012 0.000 0.926 512 K CB -0.536 31.949 32.500 -0.025 0.000 0.713 512 K HN 0.309 nan 8.250 nan 0.000 0.444 513 D N 0.125 120.523 120.400 -0.003 0.000 2.355 513 D HA 0.006 4.645 4.640 -0.002 0.000 0.218 513 D C 1.500 177.806 176.300 0.009 0.000 1.004 513 D CA 0.309 54.307 54.000 -0.003 0.000 0.880 513 D CB 0.242 41.026 40.800 -0.026 0.000 0.911 513 D HN 0.200 nan 8.370 nan 0.000 0.528 514 R N 0.150 120.657 120.500 0.011 0.000 2.280 514 R HA 0.184 4.523 4.340 -0.002 0.000 0.195 514 R C 0.822 177.165 176.300 0.072 0.000 0.935 514 R CA -0.091 56.018 56.100 0.015 0.000 1.033 514 R CB -0.054 30.211 30.300 -0.058 0.000 0.964 514 R HN 0.210 nan 8.270 nan 0.000 0.489 515 L N 1.290 122.576 121.223 0.105 0.000 2.416 515 L HA 0.152 4.490 4.340 -0.002 0.000 0.272 515 L C 0.142 177.166 176.870 0.256 0.000 1.161 515 L CA -0.191 54.769 54.840 0.200 0.000 0.845 515 L CB 0.852 43.004 42.059 0.155 0.000 1.119 515 L HN -0.282 nan 8.230 nan 0.000 0.464 516 V N 3.763 123.875 119.914 0.330 0.000 2.315 516 V HA 0.247 4.366 4.120 -0.002 0.000 0.265 516 V C -2.304 174.007 176.094 0.363 0.000 1.019 516 V CA -1.440 61.051 62.300 0.318 0.000 0.824 516 V CB 1.095 33.078 31.823 0.268 0.000 1.072 516 V HN 0.603 nan 8.190 nan 0.000 0.448 517 P HA 0.399 nan 4.420 nan 0.000 0.276 517 P C -0.542 176.962 177.300 0.340 0.000 1.230 517 P CA 0.217 63.538 63.100 0.369 0.000 0.776 517 P CB 0.787 32.643 31.700 0.260 0.000 0.888 518 I N 3.941 124.750 120.570 0.399 0.000 2.582 518 I HA 0.455 4.624 4.170 -0.002 0.000 0.292 518 I C -0.382 175.999 176.117 0.440 0.000 1.066 518 I CA -0.753 60.752 61.300 0.340 0.000 1.053 518 I CB 1.870 40.016 38.000 0.243 0.000 1.241 518 I HN 0.117 nan 8.210 nan 0.000 0.421 519 I N 4.042 124.830 120.570 0.363 0.000 2.828 519 I HA 0.572 4.741 4.170 -0.002 0.000 0.302 519 I C -0.093 176.239 176.117 0.360 0.000 1.101 519 I CA -0.411 61.131 61.300 0.403 0.000 1.031 519 I CB 2.250 40.480 38.000 0.382 0.000 1.231 519 I HN 0.601 nan 8.210 nan 0.000 0.427 520 A N 3.041 126.115 122.820 0.423 0.000 2.801 520 A HA 0.604 4.923 4.320 -0.002 0.000 0.344 520 A C 0.412 178.187 177.584 0.319 0.000 1.322 520 A CA 0.053 52.290 52.037 0.333 0.000 0.913 520 A CB -0.278 18.953 19.000 0.384 0.000 1.140 520 A HN 0.863 nan 8.150 nan 0.000 0.487 521 D N 0.957 121.514 120.400 0.262 0.000 4.173 521 D HA -0.215 4.424 4.640 -0.002 0.000 0.206 521 D C 0.224 176.697 176.300 0.287 0.000 1.143 521 D CA 2.385 56.526 54.000 0.235 0.000 2.351 521 D CB -1.402 39.518 40.800 0.201 0.000 1.180 521 D HN 0.682 nan 8.370 nan 0.000 0.409 522 E N 0.895 121.310 120.200 0.359 0.000 2.265 522 E HA 0.466 4.814 4.350 -0.002 0.000 0.272 522 E C 0.466 177.331 176.600 0.441 0.000 1.067 522 E CA 0.394 57.012 56.400 0.363 0.000 0.900 522 E CB 1.184 31.113 29.700 0.380 0.000 1.017 522 E HN 0.437 nan 8.360 nan 0.000 0.431 523 A N 4.229 127.264 122.820 0.359 0.000 1.997 523 A HA 0.050 4.368 4.320 -0.002 0.000 0.198 523 A C 1.885 179.586 177.584 0.196 0.000 1.449 523 A CA -0.011 52.245 52.037 0.365 0.000 0.908 523 A CB 0.214 19.511 19.000 0.494 0.000 0.984 523 A HN 0.474 nan 8.150 nan 0.000 0.487 524 R N 0.024 120.607 120.500 0.139 0.000 2.105 524 R HA -0.109 4.229 4.340 -0.002 0.000 0.239 524 R C 2.028 178.291 176.300 -0.062 0.000 1.135 524 R CA 1.929 58.055 56.100 0.043 0.000 0.967 524 R CB -0.684 29.652 30.300 0.060 0.000 0.861 524 R HN 0.498 nan 8.270 nan 0.000 0.442 525 T N 0.366 114.814 114.554 -0.178 0.000 2.803 525 T HA -0.139 4.210 4.350 -0.002 0.000 0.269 525 T C 1.025 175.345 174.700 -0.633 0.000 1.052 525 T CA 1.332 63.142 62.100 -0.483 0.000 1.136 525 T CB -0.146 68.233 68.868 -0.815 0.000 0.864 525 T HN 0.203 nan 8.240 nan 0.000 0.467 526 F N 0.277 120.204 119.950 -0.039 0.000 2.641 526 F HA 0.435 4.960 4.527 -0.003 0.000 0.302 526 F C 1.636 177.428 175.800 -0.013 0.000 1.098 526 F CA -0.511 57.464 58.000 -0.042 0.000 1.318 526 F CB -0.094 38.885 39.000 -0.036 0.000 1.035 526 F HN 0.178 nan 8.300 nan 0.000 0.551 527 G N 0.930 109.764 108.800 0.057 0.000 2.305 527 G HA2 -0.304 3.655 3.960 -0.002 0.000 0.287 527 G HA3 -0.304 3.655 3.960 -0.002 0.000 0.287 527 G C 0.908 175.793 174.900 -0.026 0.000 1.036 527 G CA 0.366 45.470 45.100 0.007 0.000 0.887 527 G HN 0.235 nan 8.290 nan 0.000 0.505 528 M N -0.832 118.747 119.600 -0.035 0.000 2.509 528 M HA 0.099 4.578 4.480 -0.002 0.000 0.250 528 M C 2.131 178.089 176.300 -0.570 0.000 1.132 528 M CA 1.149 56.346 55.300 -0.171 0.000 1.080 528 M CB -0.384 32.201 32.600 -0.026 0.000 1.408 528 M HN 0.402 nan 8.290 nan 0.000 0.484 529 E N 0.909 120.791 120.200 -0.530 0.000 2.114 529 E HA -0.161 4.188 4.350 -0.002 0.000 0.199 529 E C 2.110 178.396 176.600 -0.524 0.000 1.008 529 E CA 1.718 57.692 56.400 -0.710 0.000 0.810 529 E CB -1.121 28.494 29.700 -0.142 0.000 0.739 529 E HN 0.577 nan 8.360 nan 0.000 0.456 530 G N 0.951 109.585 108.800 -0.277 0.000 2.475 530 G HA2 -0.273 3.686 3.960 -0.002 0.000 0.220 530 G HA3 -0.273 3.686 3.960 -0.002 0.000 0.220 530 G C 1.490 176.299 174.900 -0.152 0.000 1.125 530 G CA 0.967 45.973 45.100 -0.157 0.000 0.755 530 G HN 0.193 nan 8.290 nan 0.000 0.565 531 L N -0.524 120.551 121.223 -0.247 0.000 2.141 531 L HA -0.007 4.332 4.340 -0.002 0.000 0.209 531 L C 2.656 179.544 176.870 0.029 0.000 1.094 531 L CA 0.365 55.125 54.840 -0.133 0.000 0.763 531 L CB -0.454 41.519 42.059 -0.144 0.000 0.908 531 L HN 0.076 nan 8.230 nan 0.000 0.437 532 F N 1.042 121.018 119.950 0.044 0.000 2.065 532 F HA -0.275 4.250 4.527 -0.004 0.000 0.298 532 F C 2.776 178.598 175.800 0.036 0.000 1.112 532 F CA 1.694 59.724 58.000 0.050 0.000 1.212 532 F CB -1.169 37.863 39.000 0.054 0.000 0.975 532 F HN 0.178 nan 8.300 nan 0.000 0.476 533 R N 0.536 121.166 120.500 0.217 0.000 2.120 533 R HA -0.155 4.184 4.340 -0.002 0.000 0.234 533 R C 1.758 178.107 176.300 0.081 0.000 1.123 533 R CA 1.542 57.715 56.100 0.121 0.000 0.975 533 R CB -0.924 29.424 30.300 0.080 0.000 0.866 533 R HN 0.390 nan 8.270 nan 0.000 0.446 534 Q N 1.186 121.027 119.800 0.068 0.000 2.020 534 Q HA 0.010 4.349 4.340 -0.002 0.000 0.198 534 Q C 2.205 178.237 176.000 0.053 0.000 0.974 534 Q CA 1.742 57.568 55.803 0.038 0.000 0.829 534 Q CB -0.003 28.739 28.738 0.006 0.000 0.894 534 Q HN 0.631 nan 8.270 nan 0.000 0.433 535 I N -4.295 116.327 120.570 0.086 0.000 4.227 535 I HA 0.456 4.625 4.170 -0.002 0.000 0.334 535 I C 0.732 176.931 176.117 0.137 0.000 1.341 535 I CA 0.054 61.412 61.300 0.097 0.000 1.123 535 I CB 0.469 38.526 38.000 0.094 0.000 1.097 535 I HN 0.159 nan 8.210 nan 0.000 0.399 536 G N 2.743 111.648 108.800 0.175 0.000 2.888 536 G HA2 -0.199 3.760 3.960 -0.002 0.000 0.441 536 G HA3 -0.199 3.760 3.960 -0.002 0.000 0.441 536 G C -0.737 174.279 174.900 0.193 0.000 1.461 536 G CA -0.289 44.911 45.100 0.166 0.000 0.897 536 G HN 0.347 nan 8.290 nan 0.000 0.547 537 I N 0.428 121.062 120.570 0.106 0.000 2.354 537 I HA 0.265 4.434 4.170 -0.002 0.000 0.292 537 I C 0.222 176.436 176.117 0.161 0.000 0.989 537 I CA -0.844 60.523 61.300 0.112 0.000 1.188 537 I CB 1.667 39.625 38.000 -0.071 0.000 1.342 537 I HN 0.575 nan 8.210 nan 0.000 0.457 538 Y N 6.173 126.548 120.300 0.126 0.000 2.677 538 Y HA 0.049 4.597 4.550 -0.003 0.000 0.335 538 Y C 0.458 176.406 175.900 0.080 0.000 1.162 538 Y CA 0.370 58.560 58.100 0.150 0.000 1.483 538 Y CB 0.467 39.097 38.460 0.283 0.000 1.209 538 Y HN 0.491 nan 8.280 nan 0.000 0.528 539 S N 8.923 124.411 115.700 -0.353 0.000 2.564 539 S HA 0.317 4.785 4.470 -0.002 0.000 0.141 539 S C -2.742 171.612 174.600 -0.410 0.000 1.474 539 S CA -1.140 56.843 58.200 -0.363 0.000 1.236 539 S CB 0.032 63.129 63.200 -0.172 0.000 1.481 539 S HN 0.630 nan 8.310 nan 0.000 0.397 559 D N 0.227 120.591 120.400 -0.059 0.000 2.759 559 D HA 0.097 4.736 4.640 -0.002 0.000 0.321 559 D C 0.871 177.106 176.300 -0.109 0.000 1.267 559 D CA -0.775 53.166 54.000 -0.097 0.000 0.933 559 D CB 0.265 41.024 40.800 -0.068 0.000 1.431 559 D HN 0.161 nan 8.370 nan 0.000 0.504 560 E N 0.123 120.220 120.200 -0.171 0.000 2.331 560 E HA -0.197 4.152 4.350 -0.002 0.000 0.199 560 E C 0.789 177.456 176.600 0.112 0.000 1.008 560 E CA 1.139 57.436 56.400 -0.172 0.000 0.843 560 E CB -0.250 29.193 29.700 -0.429 0.000 0.761 560 E HN 0.327 nan 8.360 nan 0.000 0.507 561 K N 0.840 121.277 120.400 0.061 0.000 2.393 561 K HA 0.202 4.521 4.320 -0.002 0.000 0.193 561 K C 0.757 177.430 176.600 0.122 0.000 1.026 561 K CA 0.560 56.889 56.287 0.070 0.000 1.064 561 K CB 0.350 32.861 32.500 0.018 0.000 0.833 561 K HN 0.223 nan 8.250 nan 0.000 0.521 562 G N 0.854 109.768 108.800 0.189 0.000 2.353 562 G HA2 -0.128 3.831 3.960 -0.002 0.000 0.239 562 G HA3 -0.128 3.831 3.960 -0.002 0.000 0.239 562 G C 0.280 175.370 174.900 0.317 0.000 1.295 562 G CA -0.151 45.083 45.100 0.224 0.000 0.884 562 G HN 0.316 nan 8.290 nan 0.000 0.537 563 Q N 1.458 121.413 119.800 0.258 0.000 2.339 563 Q HA 0.140 4.479 4.340 -0.002 0.000 0.205 563 Q C 0.883 177.101 176.000 0.363 0.000 0.925 563 Q CA 0.084 56.064 55.803 0.295 0.000 0.898 563 Q CB 0.075 28.925 28.738 0.188 0.000 1.013 563 Q HN 0.658 nan 8.270 nan 0.000 0.504 564 I N 2.145 122.907 120.570 0.320 0.000 2.395 564 I HA 0.113 4.282 4.170 -0.002 0.000 0.289 564 I C -0.477 175.811 176.117 0.286 0.000 1.023 564 I CA -0.392 61.091 61.300 0.305 0.000 1.350 564 I CB 1.139 39.353 38.000 0.357 0.000 1.409 564 I HN 0.110 nan 8.210 nan 0.000 0.507 565 L N 6.266 127.618 121.223 0.215 0.000 2.260 565 L HA 0.273 4.612 4.340 -0.002 0.000 0.289 565 L C -0.132 176.857 176.870 0.199 0.000 1.057 565 L CA -0.447 54.498 54.840 0.175 0.000 0.811 565 L CB 0.903 42.991 42.059 0.047 0.000 1.184 565 L HN 0.551 nan 8.230 nan 0.000 0.429 566 Q N 3.051 122.968 119.800 0.196 0.000 2.431 566 Q HA 0.149 4.487 4.340 -0.002 0.000 0.249 566 Q C 0.013 176.104 176.000 0.151 0.000 1.025 566 Q CA -0.050 55.857 55.803 0.174 0.000 0.835 566 Q CB 0.988 29.801 28.738 0.125 0.000 1.207 566 Q HN 0.400 nan 8.270 nan 0.000 0.490 567 E N 3.092 123.377 120.200 0.142 0.000 2.463 567 E HA 0.221 4.569 4.350 -0.002 0.000 0.193 567 E C 0.671 177.340 176.600 0.114 0.000 1.041 567 E CA 0.490 56.966 56.400 0.127 0.000 0.879 567 E CB 0.184 29.917 29.700 0.055 0.000 0.997 567 E HN 0.913 nan 8.360 nan 0.000 0.478 568 G N 2.084 110.959 108.800 0.124 0.000 2.645 568 G HA2 -0.310 3.648 3.960 -0.002 0.000 0.246 568 G HA3 -0.310 3.648 3.960 -0.002 0.000 0.246 568 G C 0.140 175.107 174.900 0.112 0.000 1.322 568 G CA -0.236 44.931 45.100 0.111 0.000 0.898 568 G HN 0.261 nan 8.290 nan 0.000 0.573 569 I N 2.025 122.645 120.570 0.082 0.000 2.366 569 I HA 0.243 4.412 4.170 -0.002 0.000 0.302 569 I C 0.553 176.683 176.117 0.021 0.000 1.194 569 I CA 0.230 61.564 61.300 0.057 0.000 1.667 569 I CB -0.404 37.612 38.000 0.026 0.000 1.501 569 I HN 0.422 nan 8.210 nan 0.000 0.776 570 N N 3.743 122.458 118.700 0.026 0.000 2.976 570 N HA 0.086 4.825 4.740 -0.002 0.000 0.220 570 N C 0.415 175.892 175.510 -0.055 0.000 1.428 570 N CA -0.148 52.891 53.050 -0.019 0.000 0.748 570 N CB 0.736 39.226 38.487 0.005 0.000 1.484 570 N HN 0.197 nan 8.380 nan 0.000 0.578 571 E N 0.564 120.741 120.200 -0.040 0.000 2.077 571 E HA -0.090 4.259 4.350 -0.002 0.000 0.193 571 E C 1.542 178.046 176.600 -0.160 0.000 0.989 571 E CA 0.904 57.286 56.400 -0.030 0.000 0.800 571 E CB 0.146 29.838 29.700 -0.014 0.000 0.746 571 E HN 0.504 nan 8.360 nan 0.000 0.452 572 L N 0.161 121.290 121.223 -0.158 0.000 2.046 572 L HA -0.018 4.321 4.340 -0.002 0.000 0.208 572 L C 2.093 178.766 176.870 -0.328 0.000 1.077 572 L CA 2.249 56.976 54.840 -0.188 0.000 0.747 572 L CB -1.025 40.966 42.059 -0.114 0.000 0.896 572 L HN 0.193 nan 8.230 nan 0.000 0.432 573 G N -1.169 107.393 108.800 -0.397 0.000 2.418 573 G HA2 -0.261 3.698 3.960 -0.002 0.000 0.217 573 G HA3 -0.261 3.698 3.960 -0.002 0.000 0.217 573 G C 1.611 175.933 174.900 -0.964 0.000 1.158 573 G CA 0.855 45.399 45.100 -0.925 0.000 0.771 573 G HN 0.626 nan 8.290 nan 0.000 0.545 574 A N 0.910 123.380 122.820 -0.583 0.000 1.902 574 A HA 0.134 4.452 4.320 -0.002 0.000 0.217 574 A C 2.724 179.854 177.584 -0.758 0.000 1.181 574 A CA 2.131 53.765 52.037 -0.671 0.000 0.623 574 A CB -1.112 17.391 19.000 -0.828 0.000 0.818 574 A HN 0.560 nan 8.150 nan 0.000 0.443 575 G N -1.130 107.293 108.800 -0.628 0.000 2.432 575 G HA2 -0.252 3.707 3.960 -0.002 0.000 0.219 575 G HA3 -0.252 3.707 3.960 -0.002 0.000 0.219 575 G C 1.522 176.327 174.900 -0.158 0.000 1.135 575 G CA 1.308 46.192 45.100 -0.359 0.000 0.767 575 G HN 0.529 nan 8.290 nan 0.000 0.550 576 C N 0.311 119.441 119.300 -0.284 0.000 2.450 576 C HA 0.083 4.542 4.460 -0.002 0.000 0.279 576 C C 3.349 178.281 174.990 -0.097 0.000 1.335 576 C CA 1.052 59.973 59.018 -0.161 0.000 1.749 576 C CB -0.683 26.926 27.740 -0.219 0.000 1.963 576 C HN 0.403 nan 8.230 nan 0.000 0.501 577 S N -0.631 114.958 115.700 -0.185 0.000 2.371 577 S HA -0.189 4.279 4.470 -0.002 0.000 0.224 577 S C 1.432 175.938 174.600 -0.155 0.000 1.029 577 S CA 1.228 59.386 58.200 -0.070 0.000 0.978 577 S CB -0.392 62.794 63.200 -0.023 0.000 0.833 577 S HN 0.829 nan 8.310 nan 0.000 0.466 578 W N 2.171 123.295 121.300 -0.294 0.000 2.338 578 W HA -0.155 4.503 4.660 -0.003 0.000 0.304 578 W C 1.823 178.212 176.519 -0.218 0.000 1.212 578 W CA 1.098 58.309 57.345 -0.223 0.000 1.264 578 W CB -0.499 28.852 29.460 -0.181 0.000 1.142 578 W HN 0.260 nan 8.180 nan 0.000 0.512 579 L N 1.582 122.808 121.223 0.005 0.000 2.046 579 L HA -0.030 4.309 4.340 -0.002 0.000 0.208 579 L C 2.453 179.163 176.870 -0.267 0.000 1.077 579 L CA 2.746 57.511 54.840 -0.125 0.000 0.747 579 L CB -1.510 40.606 42.059 0.095 0.000 0.896 579 L HN 0.072 nan 8.230 nan 0.000 0.432 580 A N -0.530 122.120 122.820 -0.283 0.000 1.902 580 A HA -0.091 4.228 4.320 -0.002 0.000 0.217 580 A C 2.441 179.531 177.584 -0.823 0.000 1.181 580 A CA 1.870 53.672 52.037 -0.392 0.000 0.623 580 A CB -1.151 17.651 19.000 -0.330 0.000 0.818 580 A HN 0.570 nan 8.150 nan 0.000 0.443 581 A N -0.207 121.919 122.820 -1.157 0.000 1.898 581 A HA 0.225 4.544 4.320 -0.002 0.000 0.216 581 A C 2.437 179.735 177.584 -0.477 0.000 1.181 581 A CA 1.846 53.249 52.037 -1.057 0.000 0.620 581 A CB -0.982 17.608 19.000 -0.682 0.000 0.819 581 A HN 1.112 nan 8.150 nan 0.000 0.442 582 A N -0.529 121.938 122.820 -0.588 0.000 2.178 582 A HA 0.028 4.347 4.320 -0.002 0.000 0.218 582 A C 1.914 179.452 177.584 -0.078 0.000 1.157 582 A CA 2.049 53.807 52.037 -0.466 0.000 0.689 582 A CB -0.791 17.540 19.000 -1.115 0.000 0.787 582 A HN 0.811 nan 8.150 nan 0.000 0.465 583 T N -4.930 109.535 114.554 -0.149 0.000 3.145 583 T HA 0.215 4.564 4.350 -0.002 0.000 0.281 583 T C 1.360 175.913 174.700 -0.245 0.000 1.003 583 T CA 0.680 62.667 62.100 -0.189 0.000 0.901 583 T CB 0.148 68.929 68.868 -0.145 0.000 1.112 583 T HN 0.162 nan 8.240 nan 0.000 0.535 584 S N 1.493 117.153 115.700 -0.067 0.000 2.419 584 S HA -0.126 4.343 4.470 -0.002 0.000 0.233 584 S C 1.871 176.501 174.600 0.051 0.000 1.016 584 S CA 1.255 59.487 58.200 0.054 0.000 0.974 584 S CB -0.646 62.686 63.200 0.220 0.000 0.786 584 S HN 0.816 nan 8.310 nan 0.000 0.492 585 Y N 0.896 121.270 120.300 0.123 0.000 2.256 585 Y HA 0.034 4.582 4.550 -0.002 0.000 0.288 585 Y C 2.498 178.517 175.900 0.198 0.000 1.155 585 Y CA 1.483 59.686 58.100 0.171 0.000 1.203 585 Y CB -1.055 37.570 38.460 0.275 0.000 0.980 585 Y HN 0.310 nan 8.280 nan 0.000 0.530 586 S N -0.369 114.941 115.700 -0.649 0.000 2.398 586 S HA -0.075 4.394 4.470 -0.002 0.000 0.220 586 S C 1.892 176.393 174.600 -0.165 0.000 1.046 586 S CA 1.064 59.023 58.200 -0.400 0.000 0.953 586 S CB -0.891 61.921 63.200 -0.648 0.000 0.856 586 S HN 0.563 nan 8.310 nan 0.000 0.506 587 T N 2.937 117.394 114.554 -0.162 0.000 2.720 587 T HA -0.004 4.344 4.350 -0.002 0.000 0.268 587 T C 1.132 175.857 174.700 0.042 0.000 1.037 587 T CA 1.505 63.592 62.100 -0.021 0.000 1.144 587 T CB -0.295 68.624 68.868 0.084 0.000 0.864 587 T HN 0.474 nan 8.240 nan 0.000 0.444 588 N N 0.542 119.276 118.700 0.057 0.000 2.177 588 N HA 0.102 4.840 4.740 -0.002 0.000 0.218 588 N C 0.170 175.729 175.510 0.081 0.000 1.182 588 N CA 0.001 53.097 53.050 0.076 0.000 0.882 588 N CB 0.240 38.788 38.487 0.101 0.000 1.052 588 N HN 0.241 nan 8.380 nan 0.000 0.519 589 N N 0.815 119.573 118.700 0.097 0.000 2.721 589 N HA -0.219 4.520 4.740 -0.002 0.000 0.249 589 N C -1.243 174.355 175.510 0.147 0.000 1.072 589 N CA 0.306 53.449 53.050 0.155 0.000 0.710 589 N CB -1.255 37.307 38.487 0.126 0.000 0.993 589 N HN 0.323 nan 8.380 nan 0.000 0.547 590 L N 0.406 121.704 121.223 0.127 0.000 2.492 590 L HA 0.553 4.892 4.340 -0.002 0.000 0.258 590 L C -2.395 174.515 176.870 0.067 0.000 1.028 590 L CA -1.580 53.306 54.840 0.077 0.000 0.900 590 L CB 1.411 43.511 42.059 0.069 0.000 1.191 590 L HN -0.042 nan 8.230 nan 0.000 0.459 591 P HA 0.124 nan 4.420 nan 0.000 0.267 591 P C -1.049 176.185 177.300 -0.109 0.000 1.209 591 P CA 0.150 63.195 63.100 -0.091 0.000 0.763 591 P CB 0.799 32.136 31.700 -0.605 0.000 0.816 592 M N 4.134 123.708 119.600 -0.044 0.000 2.464 592 M HA 0.448 4.927 4.480 -0.002 0.000 0.308 592 M C -0.026 176.143 176.300 -0.218 0.000 1.127 592 M CA -0.791 54.487 55.300 -0.037 0.000 0.913 592 M CB 1.963 34.694 32.600 0.218 0.000 1.689 592 M HN 0.231 nan 8.290 nan 0.000 0.445 593 I N 5.173 125.616 120.570 -0.211 0.000 2.428 593 I HA 0.305 4.474 4.170 -0.002 0.000 0.279 593 I C -2.178 173.926 176.117 -0.022 0.000 1.040 593 I CA -1.580 59.574 61.300 -0.243 0.000 1.171 593 I CB 1.555 39.401 38.000 -0.256 0.000 1.312 593 I HN 0.245 nan 8.210 nan 0.000 0.470 594 P HA 0.314 nan 4.420 nan 0.000 0.282 594 P C -1.088 176.283 177.300 0.119 0.000 1.249 594 P CA -0.274 62.862 63.100 0.060 0.000 0.806 594 P CB 0.974 32.564 31.700 -0.183 0.000 0.984 595 F N 2.349 122.591 119.950 0.488 0.000 2.610 595 F HA 0.250 4.776 4.527 -0.002 0.000 0.355 595 F C -0.239 175.878 175.800 0.529 0.000 1.140 595 F CA -0.734 57.593 58.000 0.545 0.000 1.037 595 F CB 1.121 40.401 39.000 0.467 0.000 1.287 595 F HN 0.232 nan 8.300 nan 0.000 0.457 596 Y N 5.579 126.155 120.300 0.461 0.000 2.353 596 Y HA 0.643 5.191 4.550 -0.003 0.000 0.340 596 Y C -1.127 174.861 175.900 0.146 0.000 0.972 596 Y CA -2.082 56.186 58.100 0.279 0.000 1.157 596 Y CB 0.801 39.347 38.460 0.144 0.000 1.157 596 Y HN 0.561 nan 8.280 nan 0.000 0.495 597 I N 9.226 129.761 120.570 -0.059 0.000 2.404 597 I HA 0.509 4.678 4.170 -0.002 0.000 0.293 597 I C -1.692 173.960 176.117 -0.775 0.000 0.992 597 I CA -0.706 60.211 61.300 -0.638 0.000 1.149 597 I CB 0.970 38.599 38.000 -0.618 0.000 1.315 597 I HN 0.705 nan 8.210 nan 0.000 0.446 598 Y N 3.772 123.478 120.300 -0.990 0.000 2.764 598 Y HA 0.439 4.987 4.550 -0.002 0.000 0.331 598 Y C -1.819 173.902 175.900 -0.298 0.000 1.280 598 Y CA -1.482 56.276 58.100 -0.571 0.000 1.065 598 Y CB 0.259 38.463 38.460 -0.427 0.000 1.319 598 Y HN 0.326 nan 8.280 nan 0.000 0.453 599 Y N 2.243 122.718 120.300 0.291 0.000 2.605 599 Y HA 0.152 4.701 4.550 -0.002 0.000 0.336 599 Y C 1.918 177.821 175.900 0.005 0.000 1.111 599 Y CA 1.000 59.208 58.100 0.180 0.000 1.422 599 Y CB 1.007 39.559 38.460 0.152 0.000 1.193 599 Y HN 0.812 nan 8.280 nan 0.000 0.526 600 S N 2.224 117.892 115.700 -0.054 0.000 2.400 600 S HA -0.387 4.082 4.470 -0.002 0.000 0.234 600 S C 1.963 176.610 174.600 0.079 0.000 1.049 600 S CA 1.771 59.976 58.200 0.008 0.000 1.039 600 S CB -0.407 62.798 63.200 0.009 0.000 0.856 600 S HN 0.831 nan 8.310 nan 0.000 0.465 601 M N 1.462 120.981 119.600 -0.135 0.000 2.202 601 M HA 0.145 4.624 4.480 -0.002 0.000 0.262 601 M C 1.054 177.273 176.300 -0.135 0.000 1.063 601 M CA 1.392 56.532 55.300 -0.267 0.000 1.097 601 M CB -0.783 31.495 32.600 -0.535 0.000 1.382 601 M HN 0.416 nan 8.290 nan 0.000 0.413 602 F N -0.603 119.436 119.950 0.148 0.000 2.676 602 F HA 0.298 4.824 4.527 -0.002 0.000 0.300 602 F C 1.557 177.308 175.800 -0.082 0.000 1.160 602 F CA -0.528 57.505 58.000 0.055 0.000 1.401 602 F CB -0.835 38.214 39.000 0.083 0.000 1.037 602 F HN 0.232 nan 8.300 nan 0.000 0.522 603 G N 0.285 109.126 108.800 0.068 0.000 3.380 603 G HA2 0.023 3.982 3.960 -0.002 0.000 0.188 603 G HA3 0.023 3.982 3.960 -0.002 0.000 0.188 603 G C 0.853 175.571 174.900 -0.304 0.000 1.892 603 G CA -0.174 44.745 45.100 -0.301 0.000 0.912 603 G HN 0.120 nan 8.290 nan 0.000 0.609 604 F N 0.872 120.728 119.950 -0.156 0.000 2.147 604 F HA -0.143 4.382 4.527 -0.002 0.000 0.301 604 F C 2.922 178.701 175.800 -0.036 0.000 1.084 604 F CA 1.898 59.829 58.000 -0.116 0.000 1.268 604 F CB -0.257 38.647 39.000 -0.160 0.000 1.009 604 F HN 0.320 nan 8.300 nan 0.000 0.486 605 Q N 0.239 120.135 119.800 0.161 0.000 2.124 605 Q HA -0.233 4.106 4.340 -0.002 0.000 0.202 605 Q C 2.275 178.339 176.000 0.107 0.000 0.977 605 Q CA 1.537 57.429 55.803 0.147 0.000 0.850 605 Q CB -0.002 28.841 28.738 0.175 0.000 0.901 605 Q HN 0.179 nan 8.270 nan 0.000 0.429 606 R N 0.546 121.096 120.500 0.083 0.000 2.128 606 R HA 0.100 4.439 4.340 -0.002 0.000 0.211 606 R C 1.437 177.732 176.300 -0.009 0.000 1.067 606 R CA 1.155 57.287 56.100 0.052 0.000 1.010 606 R CB 0.149 30.502 30.300 0.088 0.000 0.922 606 R HN 0.488 nan 8.270 nan 0.000 0.457 607 I N -3.306 117.229 120.570 -0.059 0.000 3.707 607 I HA 0.519 4.687 4.170 -0.002 0.000 0.330 607 I C 1.000 177.089 176.117 -0.047 0.000 1.572 607 I CA -0.181 61.070 61.300 -0.082 0.000 1.104 607 I CB 0.818 38.719 38.000 -0.164 0.000 1.240 607 I HN 0.042 nan 8.210 nan 0.000 0.475 608 G N 1.353 110.167 108.800 0.023 0.000 2.469 608 G HA2 -0.311 3.647 3.960 -0.002 0.000 0.220 608 G HA3 -0.311 3.647 3.960 -0.002 0.000 0.220 608 G C 1.136 176.130 174.900 0.156 0.000 1.136 608 G CA 1.424 46.597 45.100 0.121 0.000 0.759 608 G HN 0.460 nan 8.290 nan 0.000 0.562 609 D N -0.380 120.082 120.400 0.104 0.000 2.178 609 D HA -0.046 4.593 4.640 -0.002 0.000 0.202 609 D C 2.336 178.750 176.300 0.191 0.000 0.974 609 D CA 0.320 54.401 54.000 0.136 0.000 0.841 609 D CB -0.128 40.718 40.800 0.076 0.000 0.953 609 D HN 0.228 nan 8.370 nan 0.000 0.478 610 L N -0.265 121.029 121.223 0.119 0.000 2.109 610 L HA -0.041 4.298 4.340 -0.002 0.000 0.207 610 L C 2.121 179.076 176.870 0.141 0.000 1.086 610 L CA 1.280 56.186 54.840 0.111 0.000 0.760 610 L CB -0.387 41.687 42.059 0.025 0.000 0.910 610 L HN 0.097 nan 8.230 nan 0.000 0.437 611 C N -1.215 118.160 119.300 0.125 0.000 2.425 611 C HA -0.183 4.276 4.460 -0.002 0.000 0.277 611 C C 2.511 177.732 174.990 0.384 0.000 1.280 611 C CA 0.651 59.779 59.018 0.183 0.000 1.744 611 C CB -1.406 26.445 27.740 0.184 0.000 1.989 611 C HN 0.809 nan 8.230 nan 0.000 0.491 612 W N 1.596 123.010 121.300 0.191 0.000 2.381 612 W HA -0.077 4.582 4.660 -0.002 0.000 0.301 612 W C 2.383 179.010 176.519 0.181 0.000 1.205 612 W CA 1.522 58.974 57.345 0.179 0.000 1.285 612 W CB -0.451 29.081 29.460 0.119 0.000 1.133 612 W HN 0.327 nan 8.180 nan 0.000 0.521 613 A N 0.894 123.915 122.820 0.335 0.000 1.972 613 A HA -0.067 4.251 4.320 -0.002 0.000 0.219 613 A C 2.125 179.818 177.584 0.182 0.000 1.169 613 A CA 2.315 54.496 52.037 0.239 0.000 0.635 613 A CB -1.165 17.983 19.000 0.247 0.000 0.810 613 A HN 0.286 nan 8.150 nan 0.000 0.446 614 A N -0.409 122.535 122.820 0.207 0.000 1.933 614 A HA 0.132 4.451 4.320 -0.002 0.000 0.218 614 A C 2.386 180.125 177.584 0.259 0.000 1.175 614 A CA 1.844 54.010 52.037 0.216 0.000 0.628 614 A CB -1.305 17.817 19.000 0.204 0.000 0.814 614 A HN 0.696 nan 8.150 nan 0.000 0.444 615 G N -0.316 108.656 108.800 0.287 0.000 2.418 615 G HA2 -0.280 3.678 3.960 -0.002 0.000 0.217 615 G HA3 -0.280 3.678 3.960 -0.002 0.000 0.217 615 G C 1.344 176.252 174.900 0.013 0.000 1.158 615 G CA 1.358 46.564 45.100 0.177 0.000 0.771 615 G HN 0.510 nan 8.290 nan 0.000 0.545 616 D N 0.108 120.476 120.400 -0.052 0.000 2.144 616 D HA -0.105 4.533 4.640 -0.002 0.000 0.199 616 D C 2.236 178.582 176.300 0.077 0.000 0.984 616 D CA 0.833 54.825 54.000 -0.013 0.000 0.834 616 D CB -0.244 40.580 40.800 0.039 0.000 0.955 616 D HN 0.432 nan 8.370 nan 0.000 0.465 617 Q N -0.462 119.401 119.800 0.105 0.000 2.415 617 Q HA 0.009 4.348 4.340 -0.002 0.000 0.206 617 Q C -0.242 175.813 176.000 0.092 0.000 0.946 617 Q CA 0.028 55.886 55.803 0.093 0.000 0.951 617 Q CB 0.090 28.897 28.738 0.115 0.000 1.026 617 Q HN 0.146 nan 8.270 nan 0.000 0.510 618 Q N -1.503 118.372 119.800 0.126 0.000 2.468 618 Q HA -0.213 4.126 4.340 -0.002 0.000 0.289 618 Q C -0.617 175.527 176.000 0.239 0.000 1.299 618 Q CA 0.955 56.861 55.803 0.172 0.000 0.838 618 Q CB -2.345 26.500 28.738 0.178 0.000 1.195 618 Q HN 0.494 nan 8.270 nan 0.000 0.456 619 A N 1.143 124.093 122.820 0.216 0.000 2.511 619 A HA 0.382 4.701 4.320 -0.002 0.000 0.242 619 A C 0.437 178.129 177.584 0.181 0.000 1.069 619 A CA 0.240 52.345 52.037 0.114 0.000 0.763 619 A CB 0.399 19.356 19.000 -0.071 0.000 1.001 619 A HN 0.318 nan 8.150 nan 0.000 0.498 620 R N 1.827 122.370 120.500 0.072 0.000 2.412 620 R HA 0.558 4.897 4.340 -0.002 0.000 0.304 620 R C 0.150 176.470 176.300 0.034 0.000 1.066 620 R CA 0.169 56.283 56.100 0.024 0.000 0.923 620 R CB 1.836 31.950 30.300 -0.309 0.000 1.156 620 R HN 1.047 nan 8.270 nan 0.000 0.513 621 G N 1.603 110.422 108.800 0.032 0.000 2.489 621 G HA2 0.478 4.437 3.960 -0.002 0.000 0.305 621 G HA3 0.478 4.437 3.960 -0.002 0.000 0.305 621 G C -1.821 173.194 174.900 0.193 0.000 1.311 621 G CA -0.585 44.516 45.100 0.002 0.000 0.813 621 G HN 0.205 nan 8.290 nan 0.000 0.480 622 F N 0.074 120.263 119.950 0.397 0.000 2.507 622 F HA 0.659 5.185 4.527 -0.002 0.000 0.325 622 F C 0.137 176.204 175.800 0.445 0.000 1.116 622 F CA -0.674 57.563 58.000 0.394 0.000 0.930 622 F CB 2.253 41.285 39.000 0.054 0.000 1.146 622 F HN 0.112 nan 8.300 nan 0.000 0.447 623 L N 5.156 126.639 121.223 0.433 0.000 2.298 623 L HA 0.493 4.831 4.340 -0.002 0.000 0.284 623 L C -0.864 176.133 176.870 0.212 0.000 1.013 623 L CA -0.621 54.299 54.840 0.133 0.000 0.824 623 L CB 1.237 43.274 42.059 -0.036 0.000 1.221 623 L HN 0.424 nan 8.230 nan 0.000 0.418 624 I N 3.327 123.839 120.570 -0.098 0.000 2.330 624 I HA 0.236 4.404 4.170 -0.002 0.000 0.286 624 I C 0.858 176.516 176.117 -0.765 0.000 1.025 624 I CA -0.227 60.826 61.300 -0.411 0.000 1.197 624 I CB 1.224 38.773 38.000 -0.752 0.000 1.358 624 I HN 0.586 nan 8.210 nan 0.000 0.467 625 G N 5.588 114.076 108.800 -0.521 0.000 2.621 625 G HA2 0.439 4.398 3.960 -0.002 0.000 0.306 625 G HA3 0.439 4.398 3.960 -0.002 0.000 0.306 625 G C 0.564 175.177 174.900 -0.477 0.000 0.893 625 G CA -0.291 44.468 45.100 -0.568 0.000 1.486 625 G HN 0.728 nan 8.290 nan 0.000 0.477 626 G N 1.306 109.737 108.800 -0.614 0.000 2.616 626 G HA2 0.461 4.420 3.960 -0.002 0.000 0.268 626 G HA3 0.461 4.420 3.960 -0.002 0.000 0.268 626 G C 0.974 175.849 174.900 -0.043 0.000 1.213 626 G CA 0.472 45.416 45.100 -0.259 0.000 0.926 626 G HN 1.601 nan 8.290 nan 0.000 0.523 627 T N -2.514 112.069 114.554 0.048 0.000 3.708 627 T HA -0.221 4.128 4.350 -0.002 0.000 0.375 627 T C 0.609 175.317 174.700 0.013 0.000 0.763 627 T CA 0.852 62.958 62.100 0.011 0.000 1.915 627 T CB -2.650 66.195 68.868 -0.039 0.000 1.783 627 T HN 1.746 nan 8.240 nan 0.000 0.734 628 S N -0.305 115.392 115.700 -0.006 0.000 2.681 628 S HA 0.763 5.232 4.470 -0.002 0.000 0.270 628 S C 0.844 175.413 174.600 -0.051 0.000 1.209 628 S CA -0.128 58.070 58.200 -0.004 0.000 0.988 628 S CB 1.473 64.710 63.200 0.062 0.000 1.006 628 S HN 2.425 nan 8.310 nan 0.000 0.558 629 G N 0.579 109.259 108.800 -0.201 0.000 3.039 629 G HA2 -0.109 3.850 3.960 -0.002 0.000 0.686 629 G HA3 -0.109 3.850 3.960 -0.002 0.000 0.686 629 G C -0.029 174.663 174.900 -0.348 0.000 1.066 629 G CA -0.042 44.820 45.100 -0.398 0.000 0.774 629 G HN 0.862 nan 8.290 nan 0.000 0.591 630 R N 0.727 120.934 120.500 -0.488 0.000 2.080 630 R HA -0.099 4.240 4.340 -0.002 0.000 0.236 630 R C 3.058 179.205 176.300 -0.255 0.000 1.137 630 R CA 3.390 59.240 56.100 -0.417 0.000 0.943 630 R CB -0.517 29.350 30.300 -0.722 0.000 0.846 630 R HN 1.152 nan 8.270 nan 0.000 0.431 631 T N -3.789 110.631 114.554 -0.223 0.000 3.088 631 T HA 0.049 4.398 4.350 -0.002 0.000 0.259 631 T C 1.475 176.167 174.700 -0.013 0.000 1.122 631 T CA 1.074 63.144 62.100 -0.050 0.000 1.095 631 T CB -0.001 68.856 68.868 -0.018 0.000 0.930 631 T HN 0.193 nan 8.240 nan 0.000 0.508 632 T N 1.849 116.381 114.554 -0.037 0.000 2.978 632 T HA 0.212 4.561 4.350 -0.002 0.000 0.262 632 T C 0.760 175.474 174.700 0.023 0.000 1.063 632 T CA 0.200 62.306 62.100 0.012 0.000 1.140 632 T CB -0.211 68.670 68.868 0.022 0.000 0.886 632 T HN 0.266 nan 8.240 nan 0.000 0.470 633 L N 4.460 125.691 121.223 0.013 0.000 2.719 633 L HA 0.316 4.654 4.340 -0.002 0.000 0.236 633 L C 1.423 178.314 176.870 0.036 0.000 1.285 633 L CA -0.550 54.311 54.840 0.035 0.000 1.222 633 L CB -0.733 41.366 42.059 0.067 0.000 1.493 633 L HN 0.119 nan 8.230 nan 0.000 0.415 634 N N 0.073 118.795 118.700 0.036 0.000 2.094 634 N HA -0.197 4.542 4.740 -0.002 0.000 0.191 634 N C 1.360 176.892 175.510 0.037 0.000 1.023 634 N CA 1.567 54.645 53.050 0.046 0.000 0.857 634 N CB -0.411 38.107 38.487 0.052 0.000 1.013 634 N HN 0.504 nan 8.380 nan 0.000 0.426 635 G N 0.334 109.144 108.800 0.017 0.000 2.551 635 G HA2 -0.078 3.881 3.960 -0.002 0.000 0.216 635 G HA3 -0.078 3.881 3.960 -0.002 0.000 0.216 635 G C 1.445 176.329 174.900 -0.026 0.000 1.137 635 G CA -0.040 45.060 45.100 0.000 0.000 0.798 635 G HN 0.197 nan 8.290 nan 0.000 0.536 636 E N 0.635 120.804 120.200 -0.050 0.000 2.150 636 E HA 0.111 4.460 4.350 -0.002 0.000 0.193 636 E C 1.840 178.416 176.600 -0.040 0.000 0.985 636 E CA 0.762 57.069 56.400 -0.155 0.000 0.814 636 E CB -0.286 29.246 29.700 -0.281 0.000 0.752 636 E HN 0.435 nan 8.360 nan 0.000 0.466 637 G N 1.046 109.876 108.800 0.051 0.000 2.584 637 G HA2 -0.294 3.665 3.960 -0.002 0.000 0.229 637 G HA3 -0.294 3.665 3.960 -0.002 0.000 0.229 637 G C 0.559 175.565 174.900 0.176 0.000 1.320 637 G CA -0.119 45.044 45.100 0.106 0.000 0.891 637 G HN 0.205 nan 8.290 nan 0.000 0.573 638 L N 0.498 121.826 121.223 0.175 0.000 2.011 638 L HA -0.181 4.158 4.340 -0.002 0.000 0.225 638 L C 2.494 179.506 176.870 0.236 0.000 1.084 638 L CA 3.409 58.377 54.840 0.212 0.000 0.791 638 L CB -1.311 40.820 42.059 0.120 0.000 0.898 638 L HN 0.802 nan 8.230 nan 0.000 0.440 639 Q N -2.224 117.709 119.800 0.222 0.000 2.403 639 Q HA -0.063 4.276 4.340 -0.002 0.000 0.203 639 Q C 1.149 177.152 176.000 0.004 0.000 0.932 639 Q CA 0.268 56.169 55.803 0.163 0.000 0.945 639 Q CB 0.222 29.046 28.738 0.144 0.000 1.045 639 Q HN 0.681 nan 8.270 nan 0.000 0.511 640 H N -0.636 118.451 119.070 0.028 0.000 2.657 640 H HA 0.158 4.712 4.556 -0.002 0.000 0.262 640 H C -0.173 175.114 175.328 -0.069 0.000 0.965 640 H CA -0.128 55.866 56.048 -0.089 0.000 1.184 640 H CB 0.723 30.467 29.762 -0.029 0.000 1.443 640 H HN 0.060 nan 8.280 nan 0.000 0.462 641 E N 2.351 122.625 120.200 0.123 0.000 2.161 641 E HA -0.000 4.348 4.350 -0.002 0.000 0.263 641 E C -0.661 175.913 176.600 -0.044 0.000 1.185 641 E CA -0.141 56.276 56.400 0.029 0.000 0.938 641 E CB 0.286 30.014 29.700 0.046 0.000 1.023 641 E HN 0.244 nan 8.360 nan 0.000 0.433 642 D N 2.639 122.957 120.400 -0.136 0.000 2.411 642 D HA 0.155 4.794 4.640 -0.002 0.000 0.225 642 D C 0.423 176.486 176.300 -0.396 0.000 1.156 642 D CA -0.452 53.394 54.000 -0.257 0.000 0.874 642 D CB 0.705 41.378 40.800 -0.212 0.000 1.034 642 D HN 0.453 nan 8.370 nan 0.000 0.502 643 G N 2.969 111.587 108.800 -0.303 0.000 3.774 643 G HA2 0.032 3.991 3.960 -0.002 0.000 0.287 643 G HA3 0.032 3.991 3.960 -0.002 0.000 0.287 643 G C 0.518 175.449 174.900 0.051 0.000 1.030 643 G CA -0.392 44.446 45.100 -0.438 0.000 0.824 643 G HN 0.701 nan 8.290 nan 0.000 0.518 644 H N -2.114 117.011 119.070 0.092 0.000 3.770 644 H HA 0.052 4.606 4.556 -0.002 0.000 0.264 644 H C 1.667 177.059 175.328 0.107 0.000 1.164 644 H CA 0.700 56.822 56.048 0.124 0.000 1.158 644 H CB -0.470 29.298 29.762 0.011 0.000 1.653 644 H HN 0.222 nan 8.280 nan 0.000 0.795 645 S N 0.853 116.501 115.700 -0.087 0.000 2.400 645 S HA -0.226 4.242 4.470 -0.002 0.000 0.232 645 S C 1.615 176.117 174.600 -0.163 0.000 1.025 645 S CA 1.301 59.466 58.200 -0.057 0.000 0.993 645 S CB -0.869 62.384 63.200 0.087 0.000 0.808 645 S HN 0.483 nan 8.310 nan 0.000 0.478 646 H N 0.934 119.893 119.070 -0.185 0.000 2.491 646 H HA 0.103 4.658 4.556 -0.002 0.000 0.290 646 H C 1.865 177.081 175.328 -0.187 0.000 1.050 646 H CA 1.310 57.160 56.048 -0.329 0.000 1.309 646 H CB -0.060 29.097 29.762 -1.007 0.000 1.392 646 H HN 0.397 nan 8.280 nan 0.000 0.554 647 I N 0.658 121.227 120.570 -0.001 0.000 2.500 647 I HA -0.164 4.004 4.170 -0.002 0.000 0.252 647 I C 2.087 178.184 176.117 -0.033 0.000 1.142 647 I CA 0.934 62.259 61.300 0.043 0.000 1.451 647 I CB -0.748 37.306 38.000 0.091 0.000 1.093 647 I HN 0.240 nan 8.210 nan 0.000 0.430 648 Q N 0.535 120.280 119.800 -0.092 0.000 2.096 648 Q HA -0.114 4.225 4.340 -0.002 0.000 0.197 648 Q C 2.387 178.145 176.000 -0.405 0.000 0.964 648 Q CA 1.883 57.597 55.803 -0.148 0.000 0.838 648 Q CB -0.141 28.569 28.738 -0.046 0.000 0.906 648 Q HN 0.557 nan 8.270 nan 0.000 0.444 649 S N 1.303 116.532 115.700 -0.784 0.000 2.402 649 S HA -0.135 4.334 4.470 -0.002 0.000 0.229 649 S C 1.953 176.302 174.600 -0.419 0.000 1.021 649 S CA 1.106 58.645 58.200 -1.102 0.000 0.974 649 S CB -0.490 61.941 63.200 -1.282 0.000 0.800 649 S HN 0.423 nan 8.310 nan 0.000 0.484 650 L N 1.971 123.074 121.223 -0.201 0.000 2.549 650 L HA 0.176 4.515 4.340 -0.002 0.000 0.229 650 L C 2.119 178.966 176.870 -0.039 0.000 1.158 650 L CA 1.497 56.292 54.840 -0.075 0.000 0.842 650 L CB -2.048 40.020 42.059 0.015 0.000 0.952 650 L HN 0.484 nan 8.230 nan 0.000 0.452 651 T N -2.675 111.861 114.554 -0.029 0.000 3.067 651 T HA 0.204 4.553 4.350 -0.002 0.000 0.261 651 T C 0.873 175.710 174.700 0.227 0.000 1.110 651 T CA 0.185 62.336 62.100 0.085 0.000 1.113 651 T CB -0.605 68.309 68.868 0.077 0.000 0.917 651 T HN 0.326 nan 8.240 nan 0.000 0.499 652 I N 2.816 123.452 120.570 0.111 0.000 2.301 652 I HA 0.250 4.419 4.170 -0.002 0.000 0.292 652 I C -1.598 174.456 176.117 -0.104 0.000 1.046 652 I CA -2.556 58.777 61.300 0.055 0.000 1.282 652 I CB 1.650 39.672 38.000 0.036 0.000 1.409 652 I HN -0.054 nan 8.210 nan 0.000 0.484 653 P HA -0.202 nan 4.420 nan 0.000 0.216 653 P C 0.602 177.797 177.300 -0.176 0.000 1.157 653 P CA 1.474 64.494 63.100 -0.133 0.000 0.880 653 P CB -0.025 31.593 31.700 -0.138 0.000 0.791 654 N N -1.896 116.666 118.700 -0.230 0.000 2.295 654 N HA 0.024 4.762 4.740 -0.002 0.000 0.221 654 N C -0.723 174.537 175.510 -0.417 0.000 1.129 654 N CA -0.341 52.566 53.050 -0.239 0.000 0.836 654 N CB -1.168 37.226 38.487 -0.155 0.000 1.040 654 N HN 0.081 nan 8.380 nan 0.000 0.494 655 C N 1.462 120.467 119.300 -0.491 0.000 2.303 655 C HA 0.587 5.046 4.460 -0.002 0.000 0.326 655 C C -0.539 174.242 174.990 -0.349 0.000 1.285 655 C CA -1.015 57.610 59.018 -0.654 0.000 1.675 655 C CB -0.642 26.752 27.740 -0.578 0.000 2.289 655 C HN 0.332 nan 8.230 nan 0.000 0.512 656 I N 6.258 126.623 120.570 -0.341 0.000 2.312 656 I HA 0.316 4.485 4.170 -0.002 0.000 0.290 656 I C 0.434 176.367 176.117 -0.307 0.000 1.008 656 I CA 0.315 61.366 61.300 -0.415 0.000 1.226 656 I CB 0.978 38.562 38.000 -0.693 0.000 1.371 656 I HN 0.676 nan 8.210 nan 0.000 0.468 657 S N 6.589 122.151 115.700 -0.230 0.000 2.475 657 S HA 0.724 5.192 4.470 -0.002 0.000 0.298 657 S C -0.904 173.599 174.600 -0.161 0.000 1.119 657 S CA -0.435 57.768 58.200 0.004 0.000 1.085 657 S CB 1.310 64.645 63.200 0.225 0.000 1.028 657 S HN 0.356 nan 8.310 nan 0.000 0.489 658 Y N 0.542 120.928 120.300 0.143 0.000 2.512 658 Y HA 0.437 4.986 4.550 -0.002 0.000 0.348 658 Y C -0.276 175.681 175.900 0.094 0.000 0.990 658 Y CA -1.000 57.157 58.100 0.095 0.000 1.033 658 Y CB 1.780 40.289 38.460 0.082 0.000 1.259 658 Y HN 0.576 nan 8.280 nan 0.000 0.461 659 D N 3.457 123.961 120.400 0.172 0.000 2.613 659 D HA 0.270 4.908 4.640 -0.002 0.000 0.312 659 D C -2.880 173.485 176.300 0.108 0.000 1.202 659 D CA -2.136 51.919 54.000 0.092 0.000 0.825 659 D CB 0.780 41.524 40.800 -0.092 0.000 1.113 659 D HN 0.053 nan 8.370 nan 0.000 0.502 660 P HA 0.126 nan 4.420 nan 0.000 0.269 660 P C 0.115 177.411 177.300 -0.008 0.000 1.209 660 P CA -0.127 63.005 63.100 0.053 0.000 0.776 660 P CB 1.940 33.670 31.700 0.049 0.000 0.876 661 A N 2.482 125.215 122.820 -0.144 0.000 2.035 661 A HA 0.169 4.487 4.320 -0.002 0.000 0.208 661 A C 0.488 177.892 177.584 -0.300 0.000 1.206 661 A CA 0.634 52.492 52.037 -0.298 0.000 0.773 661 A CB -0.349 18.249 19.000 -0.670 0.000 0.878 661 A HN 0.596 nan 8.150 nan 0.000 0.469 662 Y N -2.643 117.623 120.300 -0.058 0.000 2.549 662 Y HA 0.531 5.079 4.550 -0.002 0.000 0.339 662 Y C 1.494 177.244 175.900 -0.251 0.000 1.053 662 Y CA -0.758 57.216 58.100 -0.209 0.000 1.105 662 Y CB 1.737 39.831 38.460 -0.610 0.000 1.258 662 Y HN 0.072 nan 8.280 nan 0.000 0.478 663 A N 1.208 124.039 122.820 0.019 0.000 1.908 663 A HA -0.260 4.059 4.320 -0.002 0.000 0.218 663 A C 1.764 179.368 177.584 0.033 0.000 1.181 663 A CA 2.233 54.279 52.037 0.016 0.000 0.627 663 A CB -1.223 17.798 19.000 0.034 0.000 0.818 663 A HN 0.927 nan 8.150 nan 0.000 0.445 664 Y N -0.249 120.113 120.300 0.104 0.000 2.352 664 Y HA 0.015 4.564 4.550 -0.002 0.000 0.292 664 Y C 1.745 177.674 175.900 0.049 0.000 1.136 664 Y CA 1.045 59.176 58.100 0.053 0.000 1.227 664 Y CB -0.844 37.630 38.460 0.023 0.000 0.991 664 Y HN 0.423 nan 8.280 nan 0.000 0.545 665 E N 0.772 120.947 120.200 -0.042 0.000 2.072 665 E HA -0.105 4.244 4.350 -0.002 0.000 0.190 665 E C 2.289 178.897 176.600 0.013 0.000 0.982 665 E CA 1.323 57.755 56.400 0.053 0.000 0.803 665 E CB -0.234 29.476 29.700 0.016 0.000 0.755 665 E HN 0.370 nan 8.360 nan 0.000 0.453 666 V N 1.758 121.674 119.914 0.004 0.000 2.287 666 V HA -0.325 3.794 4.120 -0.002 0.000 0.248 666 V C 2.382 178.459 176.094 -0.028 0.000 1.053 666 V CA 2.009 64.317 62.300 0.015 0.000 1.027 666 V CB -0.803 31.049 31.823 0.049 0.000 0.646 666 V HN 0.335 nan 8.190 nan 0.000 0.447 667 A N -0.264 122.533 122.820 -0.038 0.000 1.858 667 A HA -0.178 4.141 4.320 -0.002 0.000 0.216 667 A C 2.399 179.821 177.584 -0.271 0.000 1.190 667 A CA 2.244 54.173 52.037 -0.180 0.000 0.617 667 A CB -0.809 18.164 19.000 -0.046 0.000 0.827 667 A HN 0.330 nan 8.150 nan 0.000 0.443 668 V N 0.276 120.128 119.914 -0.103 0.000 2.287 668 V HA -0.294 3.824 4.120 -0.002 0.000 0.248 668 V C 2.450 178.510 176.094 -0.056 0.000 1.053 668 V CA 2.142 64.402 62.300 -0.066 0.000 1.027 668 V CB -0.750 31.074 31.823 0.001 0.000 0.646 668 V HN 0.570 nan 8.190 nan 0.000 0.447 669 I N -0.812 119.700 120.570 -0.098 0.000 2.179 669 I HA -0.324 3.845 4.170 -0.002 0.000 0.242 669 I C 2.530 178.649 176.117 0.003 0.000 1.088 669 I CA 1.965 63.177 61.300 -0.147 0.000 1.357 669 I CB -0.316 37.495 38.000 -0.315 0.000 1.051 669 I HN 0.270 nan 8.210 nan 0.000 0.409 670 M N -0.645 118.944 119.600 -0.018 0.000 2.159 670 M HA -0.231 4.247 4.480 -0.002 0.000 0.263 670 M C 2.497 178.756 176.300 -0.069 0.000 1.063 670 M CA 1.564 56.865 55.300 0.001 0.000 1.110 670 M CB -0.756 31.773 32.600 -0.119 0.000 1.374 670 M HN 0.360 nan 8.290 nan 0.000 0.411 671 H N -0.019 118.851 119.070 -0.333 0.000 2.321 671 H HA -0.189 4.366 4.556 -0.002 0.000 0.300 671 H C 1.455 176.758 175.328 -0.041 0.000 1.087 671 H CA 2.232 58.123 56.048 -0.261 0.000 1.319 671 H CB -0.143 29.384 29.762 -0.390 0.000 1.379 671 H HN 0.330 nan 8.280 nan 0.000 0.501 672 D N -0.285 120.062 120.400 -0.088 0.000 2.117 672 D HA -0.078 4.561 4.640 -0.002 0.000 0.197 672 D C 2.454 178.696 176.300 -0.096 0.000 0.987 672 D CA 1.552 55.516 54.000 -0.061 0.000 0.829 672 D CB -0.700 40.154 40.800 0.090 0.000 0.961 672 D HN 0.533 nan 8.370 nan 0.000 0.460 673 G N 0.415 109.091 108.800 -0.206 0.000 2.418 673 G HA2 -0.226 3.733 3.960 -0.002 0.000 0.217 673 G HA3 -0.226 3.733 3.960 -0.002 0.000 0.217 673 G C 1.778 176.559 174.900 -0.199 0.000 1.158 673 G CA 0.522 45.210 45.100 -0.688 0.000 0.771 673 G HN 0.339 nan 8.290 nan 0.000 0.545 674 L N -0.070 121.208 121.223 0.092 0.000 2.012 674 L HA -0.109 4.230 4.340 -0.002 0.000 0.210 674 L C 2.868 179.793 176.870 0.092 0.000 1.073 674 L CA 1.818 56.781 54.840 0.204 0.000 0.748 674 L CB -0.296 41.877 42.059 0.190 0.000 0.891 674 L HN 0.391 nan 8.230 nan 0.000 0.431 675 E N -0.190 119.965 120.200 -0.074 0.000 2.051 675 E HA -0.237 4.111 4.350 -0.002 0.000 0.192 675 E C 2.317 178.906 176.600 -0.019 0.000 0.991 675 E CA 1.075 57.435 56.400 -0.066 0.000 0.799 675 E CB 0.117 29.707 29.700 -0.184 0.000 0.748 675 E HN 0.372 nan 8.360 nan 0.000 0.449 676 R N -0.327 120.153 120.500 -0.033 0.000 2.070 676 R HA -0.090 4.248 4.340 -0.002 0.000 0.233 676 R C 2.494 178.751 176.300 -0.071 0.000 1.137 676 R CA 1.918 58.005 56.100 -0.022 0.000 0.945 676 R CB -0.202 30.122 30.300 0.040 0.000 0.845 676 R HN 0.281 nan 8.270 nan 0.000 0.430 677 M N -1.370 118.167 119.600 -0.105 0.000 2.236 677 M HA -0.071 4.408 4.480 -0.002 0.000 0.266 677 M C 0.791 176.794 176.300 -0.494 0.000 1.070 677 M CA 1.538 56.658 55.300 -0.301 0.000 1.137 677 M CB 0.269 32.689 32.600 -0.299 0.000 1.378 677 M HN 0.134 nan 8.290 nan 0.000 0.426 678 Y N -0.491 119.842 120.300 0.055 0.000 2.557 678 Y HA 0.385 4.934 4.550 -0.001 0.000 0.247 678 Y C 1.241 177.288 175.900 0.245 0.000 1.164 678 Y CA -0.744 57.473 58.100 0.195 0.000 1.218 678 Y CB 0.151 38.658 38.460 0.078 0.000 1.210 678 Y HN 0.049 nan 8.280 nan 0.000 0.529 679 G N -0.293 108.617 108.800 0.183 0.000 2.531 679 G HA2 0.099 4.057 3.960 -0.002 0.000 0.281 679 G HA3 0.099 4.057 3.960 -0.002 0.000 0.281 679 G C 0.749 175.679 174.900 0.050 0.000 1.382 679 G CA -0.291 44.885 45.100 0.128 0.000 1.045 679 G HN 0.072 nan 8.290 nan 0.000 0.533 680 E N -0.306 119.904 120.200 0.016 0.000 2.097 680 E HA -0.196 4.153 4.350 -0.002 0.000 0.196 680 E C 2.163 178.708 176.600 -0.091 0.000 1.000 680 E CA 1.156 57.532 56.400 -0.041 0.000 0.804 680 E CB -0.138 29.551 29.700 -0.018 0.000 0.740 680 E HN 0.568 nan 8.360 nan 0.000 0.454 681 K N 0.796 121.156 120.400 -0.068 0.000 2.103 681 K HA -0.181 4.138 4.320 -0.002 0.000 0.207 681 K C 0.461 176.981 176.600 -0.133 0.000 1.048 681 K CA 0.944 57.182 56.287 -0.082 0.000 0.930 681 K CB 0.042 32.510 32.500 -0.054 0.000 0.716 681 K HN 0.060 nan 8.250 nan 0.000 0.444 682 Q N 1.076 120.770 119.800 -0.177 0.000 2.439 682 Q HA -0.208 4.130 4.340 -0.002 0.000 0.325 682 Q C -0.907 174.959 176.000 -0.224 0.000 1.372 682 Q CA 0.678 56.317 55.803 -0.273 0.000 0.909 682 Q CB -1.370 27.134 28.738 -0.390 0.000 1.167 682 Q HN 0.471 nan 8.270 nan 0.000 0.418 683 E N 0.937 121.035 120.200 -0.170 0.000 2.344 683 E HA 0.045 4.393 4.350 -0.002 0.000 0.270 683 E C -0.186 176.336 176.600 -0.129 0.000 1.021 683 E CA -0.347 55.985 56.400 -0.114 0.000 0.887 683 E CB 0.603 30.267 29.700 -0.060 0.000 0.997 683 E HN 0.165 nan 8.360 nan 0.000 0.429 684 N N 4.254 122.906 118.700 -0.080 0.000 2.663 684 N HA 0.171 4.910 4.740 -0.002 0.000 0.250 684 N C -1.214 174.292 175.510 -0.007 0.000 1.129 684 N CA 0.044 53.071 53.050 -0.039 0.000 0.995 684 N CB 1.037 39.529 38.487 0.008 0.000 1.324 684 N HN 0.179 nan 8.380 nan 0.000 0.512 685 V N 2.397 122.319 119.914 0.014 0.000 3.178 685 V HA 0.484 4.603 4.120 -0.002 0.000 0.302 685 V C -1.657 174.537 176.094 0.166 0.000 1.262 685 V CA -0.857 61.461 62.300 0.029 0.000 1.030 685 V CB 2.239 34.063 31.823 0.002 0.000 1.074 685 V HN 0.496 nan 8.190 nan 0.000 0.438 686 Y N 2.345 122.737 120.300 0.152 0.000 2.602 686 Y HA 0.865 5.414 4.550 -0.002 0.000 0.342 686 Y C -1.618 174.463 175.900 0.302 0.000 1.029 686 Y CA -1.515 56.728 58.100 0.239 0.000 1.080 686 Y CB 1.221 39.918 38.460 0.396 0.000 1.284 686 Y HN 0.484 nan 8.280 nan 0.000 0.485 687 Y N 1.351 121.787 120.300 0.227 0.000 2.420 687 Y HA 0.471 5.020 4.550 -0.002 0.000 0.334 687 Y C -1.081 175.096 175.900 0.461 0.000 1.094 687 Y CA -1.369 56.855 58.100 0.207 0.000 1.126 687 Y CB 1.599 40.026 38.460 -0.056 0.000 1.217 687 Y HN 0.685 nan 8.280 nan 0.000 0.462 688 Y N 4.029 124.543 120.300 0.356 0.000 2.329 688 Y HA 0.655 5.204 4.550 -0.002 0.000 0.328 688 Y C -1.585 174.486 175.900 0.284 0.000 0.992 688 Y CA -1.942 56.345 58.100 0.312 0.000 1.151 688 Y CB 0.645 39.281 38.460 0.293 0.000 1.150 688 Y HN 0.491 nan 8.280 nan 0.000 0.450 689 I N 6.174 126.660 120.570 -0.141 0.000 2.447 689 I HA 0.298 4.467 4.170 -0.002 0.000 0.287 689 I C -0.405 175.442 176.117 -0.449 0.000 1.023 689 I CA -0.912 60.292 61.300 -0.161 0.000 1.083 689 I CB 2.237 40.306 38.000 0.114 0.000 1.245 689 I HN 0.640 nan 8.210 nan 0.000 0.434 690 T N 1.553 115.854 114.554 -0.423 0.000 2.817 690 T HA 0.526 4.875 4.350 -0.002 0.000 0.293 690 T C 0.172 174.802 174.700 -0.117 0.000 0.964 690 T CA -0.608 61.313 62.100 -0.299 0.000 1.085 690 T CB 1.132 69.956 68.868 -0.074 0.000 0.921 690 T HN 0.687 nan 8.240 nan 0.000 0.502 691 T N 0.999 115.472 114.554 -0.135 0.000 2.930 691 T HA 0.758 5.107 4.350 -0.002 0.000 0.290 691 T C -0.416 174.269 174.700 -0.024 0.000 1.052 691 T CA -1.131 60.928 62.100 -0.068 0.000 1.017 691 T CB 1.016 69.820 68.868 -0.107 0.000 1.137 691 T HN 0.580 nan 8.240 nan 0.000 0.511 692 L N 1.718 122.944 121.223 0.005 0.000 2.319 692 L HA 0.564 4.902 4.340 -0.002 0.000 0.267 692 L C 0.790 177.660 176.870 0.000 0.000 1.011 692 L CA -1.215 53.636 54.840 0.019 0.000 0.818 692 L CB 1.482 43.576 42.059 0.058 0.000 1.316 692 L HN 0.876 nan 8.230 nan 0.000 0.432 693 N N -0.514 118.187 118.700 0.001 0.000 2.214 693 N HA 0.023 4.762 4.740 -0.002 0.000 0.214 693 N C -0.219 175.283 175.510 -0.014 0.000 1.132 693 N CA -0.190 52.847 53.050 -0.022 0.000 0.856 693 N CB 0.481 38.940 38.487 -0.046 0.000 1.020 693 N HN 0.698 nan 8.380 nan 0.000 0.509 694 E N 0.778 120.979 120.200 0.002 0.000 2.151 694 E HA 0.232 4.581 4.350 -0.002 0.000 0.275 694 E C -0.979 175.565 176.600 -0.094 0.000 0.936 694 E CA -0.645 55.776 56.400 0.036 0.000 0.777 694 E CB 0.705 30.508 29.700 0.172 0.000 1.108 694 E HN 0.103 nan 8.360 nan 0.000 0.401 695 N N 3.176 121.844 118.700 -0.053 0.000 2.498 695 N HA 0.298 5.037 4.740 -0.002 0.000 0.287 695 N C -1.095 174.421 175.510 0.010 0.000 1.097 695 N CA 0.007 52.977 53.050 -0.133 0.000 0.973 695 N CB 0.908 39.370 38.487 -0.042 0.000 1.153 695 N HN 0.415 nan 8.380 nan 0.000 0.472 696 Y N -2.726 117.623 120.300 0.082 0.000 2.750 696 Y HA 0.290 4.839 4.550 -0.002 0.000 0.335 696 Y C -0.331 175.648 175.900 0.131 0.000 1.252 696 Y CA -1.211 56.954 58.100 0.109 0.000 1.064 696 Y CB 0.481 39.009 38.460 0.113 0.000 1.321 696 Y HN 0.442 nan 8.280 nan 0.000 0.451 697 H N 3.458 122.729 119.070 0.336 0.000 2.964 697 H HA 0.204 4.758 4.556 -0.002 0.000 0.328 697 H C -0.908 174.585 175.328 0.275 0.000 1.030 697 H CA 0.473 56.651 56.048 0.216 0.000 1.445 697 H CB 0.719 30.562 29.762 0.136 0.000 1.449 697 H HN 0.570 nan 8.280 nan 0.000 0.581 698 M N 8.684 128.044 119.600 -0.399 0.000 2.047 698 M HA 0.244 4.723 4.480 -0.002 0.000 0.342 698 M C -2.386 173.613 176.300 -0.502 0.000 1.058 698 M CA -2.293 52.851 55.300 -0.260 0.000 0.991 698 M CB 1.171 33.716 32.600 -0.091 0.000 1.474 698 M HN 0.498 nan 8.290 nan 0.000 0.419 699 P HA 0.327 nan 4.420 nan 0.000 0.276 699 P C -0.618 176.685 177.300 0.005 0.000 1.261 699 P CA -0.424 62.573 63.100 -0.173 0.000 0.800 699 P CB 0.859 32.492 31.700 -0.112 0.000 1.066 700 A N 1.860 124.667 122.820 -0.021 0.000 2.351 700 A HA 0.342 4.661 4.320 -0.002 0.000 0.257 700 A C 0.648 177.999 177.584 -0.387 0.000 1.087 700 A CA -0.603 51.378 52.037 -0.094 0.000 0.798 700 A CB -0.295 18.652 19.000 -0.087 0.000 1.033 700 A HN 0.708 nan 8.150 nan 0.000 0.488 701 M N 2.452 121.598 119.600 -0.757 0.000 2.219 701 M HA 0.252 4.730 4.480 -0.002 0.000 0.353 701 M C -2.213 173.716 176.300 -0.617 0.000 1.304 701 M CA -1.344 53.117 55.300 -1.398 0.000 1.115 701 M CB 0.266 32.235 32.600 -1.053 0.000 1.664 701 M HN 0.335 nan 8.290 nan 0.000 0.459 702 P HA 0.013 nan 4.420 nan 0.000 0.269 702 P C -1.249 175.925 177.300 -0.210 0.000 1.209 702 P CA -0.068 62.901 63.100 -0.220 0.000 0.776 702 P CB 0.417 32.061 31.700 -0.093 0.000 0.876 703 E N 1.645 121.765 120.200 -0.133 0.000 2.415 703 E HA 0.209 4.558 4.350 -0.002 0.000 0.263 703 E C 1.028 177.574 176.600 -0.090 0.000 0.995 703 E CA 0.667 57.003 56.400 -0.107 0.000 0.915 703 E CB -0.448 29.210 29.700 -0.070 0.000 0.951 703 E HN 0.740 nan 8.360 nan 0.000 0.449 704 G N 2.918 111.665 108.800 -0.089 0.000 2.184 704 G HA2 -0.372 3.587 3.960 -0.002 0.000 0.264 704 G HA3 -0.372 3.587 3.960 -0.002 0.000 0.264 704 G C 0.811 175.665 174.900 -0.076 0.000 0.975 704 G CA 0.510 45.573 45.100 -0.062 0.000 0.642 704 G HN 0.780 nan 8.290 nan 0.000 0.536 705 A N -0.145 122.582 122.820 -0.156 0.000 2.206 705 A HA 0.390 4.709 4.320 -0.002 0.000 0.211 705 A C 1.856 179.314 177.584 -0.212 0.000 1.158 705 A CA 1.829 53.711 52.037 -0.257 0.000 0.761 705 A CB -0.241 18.429 19.000 -0.550 0.000 0.801 705 A HN 0.560 nan 8.150 nan 0.000 0.473 706 E N 0.509 120.633 120.200 -0.126 0.000 2.048 706 E HA -0.228 4.121 4.350 -0.002 0.000 0.202 706 E C 1.898 178.488 176.600 -0.018 0.000 1.021 706 E CA 1.711 58.072 56.400 -0.066 0.000 0.825 706 E CB -0.169 29.505 29.700 -0.043 0.000 0.756 706 E HN 0.516 nan 8.360 nan 0.000 0.454 707 E N -0.222 119.979 120.200 0.001 0.000 2.077 707 E HA -0.111 4.237 4.350 -0.002 0.000 0.193 707 E C 2.253 178.877 176.600 0.040 0.000 0.989 707 E CA 1.230 57.639 56.400 0.015 0.000 0.800 707 E CB -0.590 29.123 29.700 0.022 0.000 0.746 707 E HN 0.389 nan 8.360 nan 0.000 0.452 708 G N 1.155 110.031 108.800 0.127 0.000 2.422 708 G HA2 -0.222 3.737 3.960 -0.002 0.000 0.218 708 G HA3 -0.222 3.737 3.960 -0.002 0.000 0.218 708 G C 1.775 176.841 174.900 0.277 0.000 1.146 708 G CA 0.635 45.909 45.100 0.290 0.000 0.769 708 G HN 0.207 nan 8.290 nan 0.000 0.547 709 I N 0.158 120.824 120.570 0.160 0.000 2.226 709 I HA -0.185 3.984 4.170 -0.002 0.000 0.245 709 I C 3.074 179.315 176.117 0.207 0.000 1.100 709 I CA 1.127 62.552 61.300 0.208 0.000 1.374 709 I CB -0.177 37.870 38.000 0.078 0.000 1.057 709 I HN 0.106 nan 8.210 nan 0.000 0.413 710 R N 0.590 121.167 120.500 0.130 0.000 2.075 710 R HA -0.100 4.239 4.340 -0.002 0.000 0.232 710 R C 2.318 178.734 176.300 0.194 0.000 1.126 710 R CA 0.930 57.127 56.100 0.163 0.000 0.963 710 R CB -0.216 30.137 30.300 0.089 0.000 0.858 710 R HN 0.204 nan 8.270 nan 0.000 0.435 711 K N -0.823 119.586 120.400 0.015 0.000 2.097 711 K HA -0.043 4.276 4.320 -0.002 0.000 0.206 711 K C 1.415 178.002 176.600 -0.021 0.000 1.049 711 K CA 1.549 57.738 56.287 -0.162 0.000 0.933 711 K CB 0.098 32.195 32.500 -0.672 0.000 0.717 711 K HN 0.525 nan 8.250 nan 0.000 0.442 712 G N 0.771 109.646 108.800 0.126 0.000 2.273 712 G HA2 -0.113 3.846 3.960 -0.002 0.000 0.162 712 G HA3 -0.113 3.846 3.960 -0.002 0.000 0.162 712 G C 0.057 174.997 174.900 0.067 0.000 1.006 712 G CA -0.080 45.069 45.100 0.081 0.000 0.704 712 G HN 0.283 nan 8.290 nan 0.000 0.487 713 I N -0.003 120.698 120.570 0.218 0.000 2.800 713 I HA 0.624 4.793 4.170 -0.002 0.000 0.294 713 I C -1.771 174.574 176.117 0.379 0.000 1.538 713 I CA -1.457 59.944 61.300 0.170 0.000 1.010 713 I CB 1.882 39.880 38.000 -0.004 0.000 1.381 713 I HN 0.524 nan 8.210 nan 0.000 0.462 714 Y N 3.813 124.241 120.300 0.212 0.000 2.558 714 Y HA 0.457 5.005 4.550 -0.002 0.000 0.333 714 Y C -1.593 174.443 175.900 0.227 0.000 1.125 714 Y CA -1.222 57.009 58.100 0.218 0.000 1.039 714 Y CB 0.891 39.461 38.460 0.184 0.000 1.331 714 Y HN 0.518 nan 8.280 nan 0.000 0.456 715 K N 3.454 123.975 120.400 0.201 0.000 2.349 715 K HA 0.289 4.608 4.320 -0.002 0.000 0.289 715 K C 0.044 176.625 176.600 -0.032 0.000 1.064 715 K CA -0.245 55.935 56.287 -0.178 0.000 0.947 715 K CB 0.685 33.035 32.500 -0.251 0.000 1.007 715 K HN 1.019 nan 8.250 nan 0.000 0.478 716 L N 3.224 124.360 121.223 -0.145 0.000 2.044 716 L HA -0.101 4.237 4.340 -0.002 0.000 0.205 716 L C 0.501 177.382 176.870 0.018 0.000 1.075 716 L CA 1.387 56.253 54.840 0.044 0.000 0.747 716 L CB 0.046 42.123 42.059 0.031 0.000 0.903 716 L HN 0.821 nan 8.230 nan 0.000 0.435 717 E N -3.032 117.119 120.200 -0.081 0.000 2.427 717 E HA 0.275 4.624 4.350 -0.002 0.000 0.279 717 E C -1.267 175.270 176.600 -0.105 0.000 1.120 717 E CA -0.868 55.495 56.400 -0.061 0.000 0.869 717 E CB 1.182 30.874 29.700 -0.013 0.000 1.393 717 E HN -0.304 nan 8.360 nan 0.000 0.443 718 T N 1.130 115.646 114.554 -0.063 0.000 2.848 718 T HA 0.542 4.890 4.350 -0.002 0.000 0.285 718 T C -0.520 174.167 174.700 -0.021 0.000 0.995 718 T CA -0.537 61.530 62.100 -0.054 0.000 0.970 718 T CB 0.507 69.349 68.868 -0.044 0.000 0.976 718 T HN 0.346 nan 8.240 nan 0.000 0.441 719 I N 2.909 123.473 120.570 -0.010 0.000 2.378 719 I HA 0.313 4.481 4.170 -0.002 0.000 0.291 719 I C 0.374 176.499 176.117 0.014 0.000 0.992 719 I CA -1.057 60.246 61.300 0.007 0.000 1.154 719 I CB 1.420 39.429 38.000 0.016 0.000 1.315 719 I HN 0.413 nan 8.210 nan 0.000 0.448 720 E N 4.231 124.440 120.200 0.014 0.000 2.398 720 E HA 0.470 4.819 4.350 -0.002 0.000 0.263 720 E C 0.143 176.759 176.600 0.027 0.000 1.046 720 E CA -0.009 56.402 56.400 0.018 0.000 0.908 720 E CB 1.314 31.023 29.700 0.014 0.000 0.963 720 E HN 0.858 nan 8.360 nan 0.000 0.431 721 G N -0.162 108.656 108.800 0.029 0.000 2.682 721 G HA2 0.199 4.158 3.960 -0.002 0.000 0.300 721 G HA3 0.199 4.158 3.960 -0.002 0.000 0.300 721 G C 0.272 175.194 174.900 0.035 0.000 1.396 721 G CA -0.069 45.054 45.100 0.038 0.000 1.104 721 G HN 0.361 nan 8.290 nan 0.000 0.587 722 S N 1.068 116.788 115.700 0.033 0.000 2.501 722 S HA 0.060 4.528 4.470 -0.002 0.000 0.220 722 S C 1.518 176.138 174.600 0.034 0.000 0.997 722 S CA 0.366 58.583 58.200 0.029 0.000 0.919 722 S CB 0.136 63.349 63.200 0.023 0.000 0.778 722 S HN 0.492 nan 8.310 nan 0.000 0.523 723 K N 1.052 121.478 120.400 0.045 0.000 2.379 723 K HA 0.364 4.683 4.320 -0.002 0.000 0.194 723 K C 0.843 177.474 176.600 0.051 0.000 1.031 723 K CA 0.389 56.706 56.287 0.051 0.000 1.037 723 K CB 0.488 33.029 32.500 0.068 0.000 0.824 723 K HN 0.497 nan 8.250 nan 0.000 0.516 724 G N 0.862 109.692 108.800 0.050 0.000 2.451 724 G HA2 0.356 4.314 3.960 -0.002 0.000 0.292 724 G HA3 0.356 4.314 3.960 -0.002 0.000 0.292 724 G C -2.113 172.813 174.900 0.044 0.000 1.427 724 G CA -0.746 44.381 45.100 0.045 0.000 0.792 724 G HN -0.074 nan 8.290 nan 0.000 0.498 725 K N -0.516 119.909 120.400 0.041 0.000 2.553 725 K HA 0.708 5.027 4.320 -0.002 0.000 0.250 725 K C -0.685 175.945 176.600 0.049 0.000 0.953 725 K CA -0.334 55.979 56.287 0.044 0.000 0.800 725 K CB 1.800 34.324 32.500 0.040 0.000 1.243 725 K HN 1.509 nan 8.250 nan 0.000 0.435 726 V N -0.245 119.704 119.914 0.058 0.000 3.160 726 V HA 0.657 4.776 4.120 -0.002 0.000 0.310 726 V C -1.361 174.795 176.094 0.103 0.000 1.181 726 V CA -0.886 61.457 62.300 0.071 0.000 1.047 726 V CB 2.058 33.915 31.823 0.057 0.000 1.068 726 V HN 0.758 nan 8.190 nan 0.000 0.441 727 Q N 1.554 121.437 119.800 0.138 0.000 2.333 727 Q HA 0.759 5.097 4.340 -0.002 0.000 0.267 727 Q C -1.499 174.628 176.000 0.211 0.000 1.012 727 Q CA -0.584 55.357 55.803 0.231 0.000 0.824 727 Q CB 2.610 31.512 28.738 0.273 0.000 1.290 727 Q HN 0.711 nan 8.270 nan 0.000 0.449 728 L N 3.277 124.642 121.223 0.236 0.000 2.341 728 L HA 0.553 4.892 4.340 -0.002 0.000 0.278 728 L C -1.150 175.865 176.870 0.242 0.000 1.005 728 L CA -0.866 54.084 54.840 0.184 0.000 0.818 728 L CB 1.121 43.248 42.059 0.114 0.000 1.259 728 L HN 0.334 nan 8.230 nan 0.000 0.418 729 L N 2.359 123.708 121.223 0.211 0.000 2.362 729 L HA 0.942 5.280 4.340 -0.002 0.000 0.271 729 L C 0.287 177.270 176.870 0.188 0.000 1.002 729 L CA -0.098 54.869 54.840 0.211 0.000 0.818 729 L CB 2.045 44.262 42.059 0.263 0.000 1.298 729 L HN 0.643 nan 8.230 nan 0.000 0.420 730 G N 0.130 109.010 108.800 0.133 0.000 2.692 730 G HA2 0.740 4.699 3.960 -0.002 0.000 0.291 730 G HA3 0.740 4.699 3.960 -0.002 0.000 0.291 730 G C -1.538 173.412 174.900 0.084 0.000 1.423 730 G CA -0.155 45.024 45.100 0.133 0.000 0.843 730 G HN 0.698 nan 8.290 nan 0.000 0.486 731 S N -0.999 114.785 115.700 0.139 0.000 2.671 731 S HA 0.880 5.348 4.470 -0.002 0.000 0.277 731 S C 0.846 175.514 174.600 0.112 0.000 1.165 731 S CA 0.653 58.915 58.200 0.103 0.000 0.822 731 S CB 1.269 64.599 63.200 0.215 0.000 1.150 731 S HN 2.702 nan 8.310 nan 0.000 0.479 732 G N 1.947 110.800 108.800 0.089 0.000 2.594 732 G HA2 -0.343 3.615 3.960 -0.002 0.000 0.297 732 G HA3 -0.343 3.615 3.960 -0.002 0.000 0.297 732 G C 1.074 176.022 174.900 0.079 0.000 1.273 732 G CA 1.618 46.786 45.100 0.114 0.000 0.974 732 G HN 2.222 nan 8.290 nan 0.000 0.552 733 S N -0.571 115.208 115.700 0.133 0.000 2.515 733 S HA 0.123 4.592 4.470 -0.002 0.000 0.231 733 S C 2.117 176.778 174.600 0.102 0.000 0.987 733 S CA 1.434 59.720 58.200 0.143 0.000 0.936 733 S CB 0.083 63.402 63.200 0.197 0.000 0.766 733 S HN 0.548 nan 8.310 nan 0.000 0.528 734 I N 1.144 121.769 120.570 0.091 0.000 3.059 734 I HA 0.133 4.302 4.170 -0.002 0.000 0.270 734 I C 2.072 178.261 176.117 0.121 0.000 1.238 734 I CA 0.272 61.641 61.300 0.114 0.000 1.478 734 I CB -1.129 36.905 38.000 0.057 0.000 1.097 734 I HN 0.343 nan 8.210 nan 0.000 0.455 735 L N 2.434 123.671 121.223 0.024 0.000 2.042 735 L HA -0.207 4.132 4.340 -0.002 0.000 0.210 735 L C 2.814 179.664 176.870 -0.032 0.000 1.076 735 L CA 1.915 56.741 54.840 -0.024 0.000 0.749 735 L CB -0.671 41.300 42.059 -0.147 0.000 0.893 735 L HN 0.315 nan 8.230 nan 0.000 0.432 736 R N -2.062 118.359 120.500 -0.131 0.000 2.193 736 R HA -0.188 4.151 4.340 -0.002 0.000 0.229 736 R C 1.807 177.989 176.300 -0.196 0.000 1.110 736 R CA 1.833 57.823 56.100 -0.182 0.000 0.988 736 R CB -0.989 29.069 30.300 -0.403 0.000 0.871 736 R HN 0.473 nan 8.270 nan 0.000 0.458 737 H N 0.602 119.637 119.070 -0.057 0.000 2.436 737 H HA 0.002 4.556 4.556 -0.002 0.000 0.294 737 H C 2.160 177.485 175.328 -0.004 0.000 1.048 737 H CA 1.467 57.503 56.048 -0.020 0.000 1.353 737 H CB 0.220 29.979 29.762 -0.006 0.000 1.414 737 H HN 0.204 nan 8.280 nan 0.000 0.536 738 V N -0.769 119.211 119.914 0.110 0.000 2.667 738 V HA -0.105 4.014 4.120 -0.002 0.000 0.252 738 V C 2.114 178.238 176.094 0.051 0.000 1.065 738 V CA 1.284 63.630 62.300 0.076 0.000 1.083 738 V CB -0.146 31.724 31.823 0.079 0.000 0.692 738 V HN 0.243 nan 8.190 nan 0.000 0.468 739 R N 0.501 121.023 120.500 0.036 0.000 2.092 739 R HA -0.105 4.234 4.340 -0.002 0.000 0.231 739 R C 2.398 178.710 176.300 0.020 0.000 1.119 739 R CA 1.672 57.791 56.100 0.032 0.000 0.970 739 R CB -0.361 29.964 30.300 0.042 0.000 0.864 739 R HN 0.789 nan 8.270 nan 0.000 0.440 740 E N 0.732 120.931 120.200 -0.001 0.000 2.106 740 E HA -0.132 4.217 4.350 -0.002 0.000 0.192 740 E C 1.843 178.454 176.600 0.019 0.000 0.984 740 E CA 1.010 57.408 56.400 -0.002 0.000 0.806 740 E CB 0.031 29.714 29.700 -0.029 0.000 0.750 740 E HN 0.280 nan 8.360 nan 0.000 0.458 741 A N 1.205 124.037 122.820 0.021 0.000 1.933 741 A HA -0.081 4.237 4.320 -0.002 0.000 0.218 741 A C 2.372 179.982 177.584 0.043 0.000 1.175 741 A CA 1.657 53.703 52.037 0.015 0.000 0.628 741 A CB -0.660 18.345 19.000 0.007 0.000 0.814 741 A HN 0.413 nan 8.150 nan 0.000 0.444 742 A N -0.384 122.463 122.820 0.044 0.000 1.933 742 A HA -0.134 4.185 4.320 -0.002 0.000 0.218 742 A C 1.984 179.604 177.584 0.059 0.000 1.175 742 A CA 2.095 54.162 52.037 0.050 0.000 0.628 742 A CB -0.405 18.619 19.000 0.040 0.000 0.814 742 A HN 0.489 nan 8.150 nan 0.000 0.444 743 E N 0.260 120.491 120.200 0.052 0.000 2.106 743 E HA -0.075 4.273 4.350 -0.002 0.000 0.192 743 E C 1.699 178.348 176.600 0.081 0.000 0.984 743 E CA 1.111 57.543 56.400 0.054 0.000 0.806 743 E CB -0.362 29.361 29.700 0.038 0.000 0.750 743 E HN 0.641 nan 8.360 nan 0.000 0.458 744 I N -0.028 120.603 120.570 0.103 0.000 2.252 744 I HA -0.250 3.919 4.170 -0.002 0.000 0.245 744 I C 2.271 178.540 176.117 0.254 0.000 1.102 744 I CA 0.738 62.141 61.300 0.170 0.000 1.385 744 I CB -0.213 37.899 38.000 0.187 0.000 1.064 744 I HN 0.142 nan 8.210 nan 0.000 0.414 745 L N 0.470 121.825 121.223 0.219 0.000 2.042 745 L HA -0.245 4.094 4.340 -0.002 0.000 0.210 745 L C 2.796 179.807 176.870 0.235 0.000 1.076 745 L CA 1.568 56.562 54.840 0.257 0.000 0.749 745 L CB -0.608 41.523 42.059 0.120 0.000 0.893 745 L HN 0.263 nan 8.230 nan 0.000 0.432 746 A N -0.337 122.568 122.820 0.141 0.000 1.872 746 A HA -0.224 4.095 4.320 -0.002 0.000 0.214 746 A C 2.376 180.008 177.584 0.080 0.000 1.187 746 A CA 1.771 53.867 52.037 0.099 0.000 0.614 746 A CB -0.396 18.643 19.000 0.064 0.000 0.826 746 A HN 0.296 nan 8.150 nan 0.000 0.442 747 K N -0.761 119.681 120.400 0.070 0.000 2.057 747 K HA -0.165 4.154 4.320 -0.002 0.000 0.206 747 K C 0.909 177.497 176.600 -0.020 0.000 1.050 747 K CA 1.738 58.042 56.287 0.029 0.000 0.935 747 K CB -0.101 32.417 32.500 0.030 0.000 0.715 747 K HN 0.350 nan 8.250 nan 0.000 0.439 748 D N -1.202 119.176 120.400 -0.036 0.000 2.327 748 D HA -0.027 4.612 4.640 -0.002 0.000 0.205 748 D C 0.494 176.437 176.300 -0.594 0.000 0.989 748 D CA 0.880 54.692 54.000 -0.312 0.000 0.873 748 D CB 0.307 40.875 40.800 -0.386 0.000 0.955 748 D HN 0.308 nan 8.370 nan 0.000 0.515 749 Y N -1.016 119.310 120.300 0.043 0.000 2.563 749 Y HA 0.344 4.892 4.550 -0.002 0.000 0.250 749 Y C 1.622 177.539 175.900 0.029 0.000 1.126 749 Y CA -0.176 57.945 58.100 0.035 0.000 1.231 749 Y CB 0.854 39.342 38.460 0.047 0.000 1.288 749 Y HN -0.054 nan 8.280 nan 0.000 0.537 750 G N 1.022 109.893 108.800 0.119 0.000 2.187 750 G HA2 -0.288 3.670 3.960 -0.002 0.000 0.261 750 G HA3 -0.288 3.670 3.960 -0.002 0.000 0.261 750 G C -0.152 174.805 174.900 0.096 0.000 1.000 750 G CA 0.479 45.629 45.100 0.083 0.000 0.718 750 G HN 0.159 nan 8.290 nan 0.000 0.519 751 V N 0.906 120.898 119.914 0.131 0.000 2.385 751 V HA 0.648 4.766 4.120 -0.002 0.000 0.269 751 V C 1.298 177.438 176.094 0.078 0.000 1.043 751 V CA 0.088 62.448 62.300 0.100 0.000 0.906 751 V CB 1.123 33.007 31.823 0.102 0.000 0.995 751 V HN 0.593 nan 8.190 nan 0.000 0.467 752 G N 3.832 112.666 108.800 0.057 0.000 2.580 752 G HA2 0.682 4.640 3.960 -0.002 0.000 0.278 752 G HA3 0.682 4.640 3.960 -0.002 0.000 0.278 752 G C -0.230 174.697 174.900 0.044 0.000 1.212 752 G CA 0.220 45.347 45.100 0.045 0.000 0.939 752 G HN 1.053 nan 8.290 nan 0.000 0.513 753 S N -1.024 114.696 115.700 0.032 0.000 2.595 753 S HA 0.459 4.928 4.470 -0.002 0.000 0.270 753 S C -2.162 172.437 174.600 -0.001 0.000 1.145 753 S CA -0.994 57.227 58.200 0.034 0.000 0.825 753 S CB 2.255 65.481 63.200 0.044 0.000 1.107 753 S HN 0.390 nan 8.310 nan 0.000 0.461 754 D N 1.123 121.520 120.400 -0.004 0.000 2.344 754 D HA 0.581 5.219 4.640 -0.002 0.000 0.239 754 D C -0.770 175.405 176.300 -0.207 0.000 1.064 754 D CA -0.199 53.709 54.000 -0.154 0.000 0.829 754 D CB 1.904 42.633 40.800 -0.118 0.000 1.129 754 D HN 0.467 nan 8.370 nan 0.000 0.506 755 V N 3.636 123.370 119.914 -0.300 0.000 2.398 755 V HA 0.348 4.466 4.120 -0.002 0.000 0.286 755 V C -0.740 175.147 176.094 -0.345 0.000 1.026 755 V CA -0.677 61.520 62.300 -0.172 0.000 0.868 755 V CB 0.511 32.299 31.823 -0.060 0.000 0.982 755 V HN 0.350 nan 8.190 nan 0.000 0.443 756 Y N 1.852 122.114 120.300 -0.064 0.000 2.393 756 Y HA 0.546 5.095 4.550 -0.002 0.000 0.341 756 Y C 0.549 176.312 175.900 -0.229 0.000 0.988 756 Y CA -0.660 57.342 58.100 -0.163 0.000 1.078 756 Y CB 2.102 40.483 38.460 -0.131 0.000 1.203 756 Y HN 0.548 nan 8.280 nan 0.000 0.453 757 S N 2.292 117.806 115.700 -0.311 0.000 2.438 757 S HA 0.527 4.996 4.470 -0.002 0.000 0.293 757 S C -0.991 173.442 174.600 -0.278 0.000 1.141 757 S CA -0.595 57.418 58.200 -0.312 0.000 1.080 757 S CB 0.051 62.992 63.200 -0.431 0.000 0.978 757 S HN 0.453 nan 8.310 nan 0.000 0.479 758 V N 6.410 126.183 119.914 -0.236 0.000 2.288 758 V HA 0.210 4.329 4.120 -0.002 0.000 0.266 758 V C 1.511 177.464 176.094 -0.235 0.000 1.048 758 V CA -0.208 61.858 62.300 -0.390 0.000 0.842 758 V CB 0.241 31.473 31.823 -0.985 0.000 1.064 758 V HN 1.069 nan 8.190 nan 0.000 0.472 759 T N -0.398 114.134 114.554 -0.038 0.000 3.085 759 T HA 0.020 4.369 4.350 -0.002 0.000 0.263 759 T C 0.792 175.564 174.700 0.120 0.000 1.127 759 T CA 0.754 62.932 62.100 0.131 0.000 1.103 759 T CB 0.176 69.230 68.868 0.310 0.000 0.921 759 T HN 0.589 nan 8.240 nan 0.000 0.510 760 S N -0.660 114.969 115.700 -0.119 0.000 2.333 760 S HA 0.385 4.853 4.470 -0.002 0.000 0.208 760 S C -0.145 174.258 174.600 -0.327 0.000 0.911 760 S CA -0.826 57.232 58.200 -0.236 0.000 1.075 760 S CB -0.592 62.318 63.200 -0.483 0.000 1.293 760 S HN 0.226 nan 8.310 nan 0.000 0.396 761 F N 2.016 121.717 119.950 -0.416 0.000 2.216 761 F HA -0.079 4.447 4.527 -0.002 0.000 0.300 761 F C 2.624 178.223 175.800 -0.334 0.000 1.085 761 F CA 1.877 59.579 58.000 -0.497 0.000 1.326 761 F CB -0.007 38.382 39.000 -1.018 0.000 1.027 761 F HN 0.498 nan 8.300 nan 0.000 0.497 762 T N -0.978 113.525 114.554 -0.086 0.000 2.737 762 T HA -0.146 4.202 4.350 -0.002 0.000 0.265 762 T C 1.828 176.455 174.700 -0.123 0.000 1.038 762 T CA 1.202 63.274 62.100 -0.047 0.000 1.144 762 T CB -0.180 68.705 68.868 0.028 0.000 0.866 762 T HN 0.104 nan 8.240 nan 0.000 0.434 763 E N 1.103 121.177 120.200 -0.211 0.000 2.153 763 E HA -0.013 4.336 4.350 -0.002 0.000 0.194 763 E C 2.260 178.757 176.600 -0.173 0.000 0.988 763 E CA 0.662 56.926 56.400 -0.227 0.000 0.811 763 E CB -0.366 29.142 29.700 -0.321 0.000 0.746 763 E HN 0.477 nan 8.360 nan 0.000 0.466 764 L N 0.104 121.236 121.223 -0.152 0.000 2.056 764 L HA -0.118 4.221 4.340 -0.002 0.000 0.207 764 L C 2.521 179.293 176.870 -0.162 0.000 1.078 764 L CA 1.027 55.795 54.840 -0.120 0.000 0.749 764 L CB -0.510 41.489 42.059 -0.099 0.000 0.901 764 L HN 0.049 nan 8.230 nan 0.000 0.433 765 A N 0.290 123.044 122.820 -0.110 0.000 1.902 765 A HA -0.203 4.115 4.320 -0.002 0.000 0.217 765 A C 2.383 179.828 177.584 -0.231 0.000 1.181 765 A CA 1.456 53.431 52.037 -0.105 0.000 0.623 765 A CB -0.453 18.563 19.000 0.027 0.000 0.818 765 A HN 0.303 nan 8.150 nan 0.000 0.443 766 R N -0.624 119.778 120.500 -0.163 0.000 2.081 766 R HA -0.164 4.175 4.340 -0.002 0.000 0.235 766 R C 2.049 178.228 176.300 -0.201 0.000 1.131 766 R CA 1.679 57.688 56.100 -0.152 0.000 0.960 766 R CB -0.466 29.760 30.300 -0.123 0.000 0.856 766 R HN 0.744 nan 8.270 nan 0.000 0.436 767 D N -0.431 119.839 120.400 -0.218 0.000 2.117 767 D HA -0.115 4.523 4.640 -0.002 0.000 0.197 767 D C 1.963 178.078 176.300 -0.307 0.000 0.987 767 D CA 1.551 55.428 54.000 -0.205 0.000 0.829 767 D CB -0.225 40.482 40.800 -0.154 0.000 0.961 767 D HN 0.238 nan 8.370 nan 0.000 0.460 768 G N -0.402 108.047 108.800 -0.585 0.000 2.418 768 G HA2 -0.297 3.662 3.960 -0.002 0.000 0.217 768 G HA3 -0.297 3.662 3.960 -0.002 0.000 0.217 768 G C 1.612 176.010 174.900 -0.836 0.000 1.158 768 G CA 0.795 45.208 45.100 -1.146 0.000 0.771 768 G HN 0.355 nan 8.290 nan 0.000 0.545 769 Q N 0.142 119.597 119.800 -0.574 0.000 2.124 769 Q HA -0.094 4.244 4.340 -0.002 0.000 0.202 769 Q C 2.195 178.176 176.000 -0.031 0.000 0.977 769 Q CA 1.333 57.075 55.803 -0.101 0.000 0.850 769 Q CB -0.093 28.629 28.738 -0.026 0.000 0.901 769 Q HN 0.339 nan 8.270 nan 0.000 0.429 770 D N 0.070 120.424 120.400 -0.077 0.000 2.117 770 D HA -0.135 4.504 4.640 -0.002 0.000 0.197 770 D C 1.909 178.243 176.300 0.057 0.000 0.987 770 D CA 0.884 54.880 54.000 -0.006 0.000 0.829 770 D CB -0.369 40.404 40.800 -0.046 0.000 0.961 770 D HN 0.262 nan 8.370 nan 0.000 0.460 771 C N 1.064 120.367 119.300 0.004 0.000 2.453 771 C HA -0.058 4.401 4.460 -0.002 0.000 0.277 771 C C 2.536 177.636 174.990 0.183 0.000 1.262 771 C CA 0.381 59.440 59.018 0.069 0.000 1.718 771 C CB -0.535 27.209 27.740 0.006 0.000 2.031 771 C HN 0.330 nan 8.230 nan 0.000 0.480 772 E N 0.622 120.921 120.200 0.164 0.000 2.110 772 E HA -0.190 4.159 4.350 -0.002 0.000 0.193 772 E C 2.183 178.886 176.600 0.172 0.000 0.988 772 E CA 0.890 57.406 56.400 0.192 0.000 0.804 772 E CB -0.544 29.299 29.700 0.239 0.000 0.745 772 E HN 0.655 nan 8.360 nan 0.000 0.458 773 R N -0.322 120.274 120.500 0.160 0.000 2.073 773 R HA -0.180 4.159 4.340 -0.002 0.000 0.234 773 R C 2.221 178.635 176.300 0.189 0.000 1.134 773 R CA 1.761 57.944 56.100 0.138 0.000 0.952 773 R CB -0.584 29.786 30.300 0.116 0.000 0.850 773 R HN 0.221 nan 8.270 nan 0.000 0.433 774 W N 2.040 123.387 121.300 0.078 0.000 2.358 774 W HA -0.161 4.498 4.660 -0.002 0.000 0.303 774 W C 1.684 178.328 176.519 0.207 0.000 1.208 774 W CA 1.767 59.200 57.345 0.146 0.000 1.274 774 W CB -0.226 29.250 29.460 0.028 0.000 1.138 774 W HN 0.197 nan 8.180 nan 0.000 0.515 775 N N 0.158 119.104 118.700 0.412 0.000 2.069 775 N HA -0.270 4.468 4.740 -0.002 0.000 0.191 775 N C 1.813 177.350 175.510 0.044 0.000 1.031 775 N CA 2.123 55.321 53.050 0.247 0.000 0.852 775 N CB -1.212 37.419 38.487 0.241 0.000 1.018 775 N HN 0.331 nan 8.380 nan 0.000 0.423 776 M N 0.338 119.964 119.600 0.042 0.000 2.149 776 M HA -0.086 4.393 4.480 -0.002 0.000 0.261 776 M C 1.223 177.456 176.300 -0.111 0.000 1.064 776 M CA 1.401 56.690 55.300 -0.019 0.000 1.102 776 M CB 0.033 32.635 32.600 0.002 0.000 1.369 776 M HN 0.050 nan 8.290 nan 0.000 0.408 777 L N -1.039 120.078 121.223 -0.177 0.000 2.558 777 L HA -0.020 4.319 4.340 -0.002 0.000 0.225 777 L C 0.053 176.466 176.870 -0.762 0.000 1.128 777 L CA 0.230 54.835 54.840 -0.392 0.000 0.868 777 L CB -0.333 41.495 42.059 -0.386 0.000 1.006 777 L HN 0.355 nan 8.230 nan 0.000 0.454 778 H N -1.079 117.683 119.070 -0.513 0.000 2.379 778 H HA 0.160 4.715 4.556 -0.002 0.000 0.229 778 H C -1.677 173.458 175.328 -0.322 0.000 1.423 778 H CA -1.415 54.292 56.048 -0.567 0.000 1.375 778 H CB 0.315 29.349 29.762 -1.214 0.000 1.592 778 H HN -0.088 nan 8.280 nan 0.000 0.507 779 P HA -0.154 nan 4.420 nan 0.000 0.221 779 P C 0.805 178.089 177.300 -0.027 0.000 1.145 779 P CA 0.798 63.859 63.100 -0.064 0.000 0.795 779 P CB 0.630 32.287 31.700 -0.070 0.000 0.775 780 L N -1.067 120.139 121.223 -0.030 0.000 2.567 780 L HA 0.171 4.509 4.340 -0.002 0.000 0.225 780 L C 1.280 178.173 176.870 0.039 0.000 1.119 780 L CA 0.852 55.693 54.840 0.002 0.000 0.871 780 L CB -0.880 41.176 42.059 -0.004 0.000 1.036 780 L HN -0.101 nan 8.230 nan 0.000 0.459 781 E N -0.616 119.619 120.200 0.058 0.000 2.250 781 E HA 0.289 4.638 4.350 -0.002 0.000 0.265 781 E C -0.135 176.570 176.600 0.174 0.000 1.033 781 E CA -0.343 56.143 56.400 0.144 0.000 0.888 781 E CB 0.771 30.620 29.700 0.249 0.000 1.151 781 E HN -0.105 nan 8.360 nan 0.000 0.412 782 T N 3.476 118.139 114.554 0.183 0.000 2.888 782 T HA 0.171 4.520 4.350 -0.002 0.000 0.301 782 T C -2.180 172.646 174.700 0.210 0.000 1.001 782 T CA -0.829 61.358 62.100 0.145 0.000 1.147 782 T CB 0.107 69.031 68.868 0.093 0.000 0.931 782 T HN 0.095 nan 8.240 nan 0.000 0.541 783 P HA 0.131 nan 4.420 nan 0.000 0.264 783 P C 0.130 177.508 177.300 0.130 0.000 1.193 783 P CA -0.061 63.153 63.100 0.190 0.000 0.763 783 P CB 0.491 32.263 31.700 0.121 0.000 0.810 784 R N 1.479 122.058 120.500 0.131 0.000 2.531 784 R HA 0.384 4.723 4.340 -0.002 0.000 0.273 784 R C -0.568 175.738 176.300 0.010 0.000 1.070 784 R CA -0.732 55.350 56.100 -0.029 0.000 1.112 784 R CB 0.634 30.819 30.300 -0.191 0.000 1.049 784 R HN 0.241 nan 8.270 nan 0.000 0.508 785 V N 4.500 124.401 119.914 -0.020 0.000 2.370 785 V HA 0.228 4.346 4.120 -0.002 0.000 0.283 785 V C -2.074 174.017 176.094 -0.006 0.000 1.023 785 V CA -2.273 60.026 62.300 -0.001 0.000 0.857 785 V CB 1.415 33.231 31.823 -0.013 0.000 0.985 785 V HN 0.657 nan 8.190 nan 0.000 0.443 786 P HA -0.026 nan 4.420 nan 0.000 0.265 786 P C 0.307 177.613 177.300 0.009 0.000 1.187 786 P CA 0.205 63.299 63.100 -0.011 0.000 0.766 786 P CB 0.378 32.084 31.700 0.010 0.000 0.820 787 Y N 3.896 124.140 120.300 -0.093 0.000 2.151 787 Y HA -0.218 4.331 4.550 -0.002 0.000 0.284 787 Y C 1.970 177.831 175.900 -0.065 0.000 1.166 787 Y CA 1.512 59.570 58.100 -0.070 0.000 1.163 787 Y CB -0.524 37.894 38.460 -0.071 0.000 0.974 787 Y HN 0.334 nan 8.280 nan 0.000 0.511 788 I N -0.337 120.203 120.570 -0.050 0.000 2.361 788 I HA -0.261 3.908 4.170 -0.002 0.000 0.251 788 I C 2.213 178.211 176.117 -0.198 0.000 1.133 788 I CA 1.482 62.693 61.300 -0.149 0.000 1.413 788 I CB -0.301 37.643 38.000 -0.093 0.000 1.073 788 I HN 0.314 nan 8.210 nan 0.000 0.424 789 A N -0.371 122.373 122.820 -0.127 0.000 2.067 789 A HA -0.150 4.169 4.320 -0.002 0.000 0.217 789 A C 2.138 179.642 177.584 -0.134 0.000 1.156 789 A CA 0.940 52.912 52.037 -0.109 0.000 0.683 789 A CB -0.333 18.643 19.000 -0.041 0.000 0.808 789 A HN 0.577 nan 8.150 nan 0.000 0.455 790 Q N -0.793 118.890 119.800 -0.195 0.000 2.269 790 Q HA -0.002 4.337 4.340 -0.002 0.000 0.201 790 Q C 1.835 177.692 176.000 -0.238 0.000 0.946 790 Q CA 1.168 56.847 55.803 -0.206 0.000 0.877 790 Q CB 0.036 28.626 28.738 -0.246 0.000 0.963 790 Q HN 0.499 nan 8.270 nan 0.000 0.472 791 V N 0.325 120.043 119.914 -0.327 0.000 2.599 791 V HA -0.036 4.082 4.120 -0.002 0.000 0.245 791 V C 1.247 177.307 176.094 -0.056 0.000 1.046 791 V CA 0.949 63.125 62.300 -0.206 0.000 1.065 791 V CB -0.011 31.653 31.823 -0.265 0.000 0.703 791 V HN 0.275 nan 8.190 nan 0.000 0.464 792 M N 0.702 120.189 119.600 -0.188 0.000 2.245 792 M HA 0.320 4.799 4.480 -0.002 0.000 0.292 792 M C 0.208 176.475 176.300 -0.054 0.000 1.176 792 M CA -0.050 55.138 55.300 -0.187 0.000 1.035 792 M CB 0.805 33.186 32.600 -0.364 0.000 1.440 792 M HN 0.455 nan 8.290 nan 0.000 0.494 793 N N -1.052 117.646 118.700 -0.004 0.000 3.100 793 N HA 0.332 5.071 4.740 -0.002 0.000 0.344 793 N C -0.745 174.762 175.510 -0.005 0.000 1.413 793 N CA -0.752 52.304 53.050 0.010 0.000 0.752 793 N CB 0.316 38.833 38.487 0.050 0.000 1.519 793 N HN 0.577 nan 8.380 nan 0.000 0.620 794 D N -1.546 118.858 120.400 0.006 0.000 2.328 794 D HA 0.210 4.848 4.640 -0.002 0.000 0.221 794 D C -0.020 176.292 176.300 0.019 0.000 1.072 794 D CA -0.448 53.554 54.000 0.003 0.000 0.850 794 D CB -0.569 40.232 40.800 0.001 0.000 0.922 794 D HN 0.672 nan 8.370 nan 0.000 0.516 795 A N 1.214 124.056 122.820 0.036 0.000 2.425 795 A HA 0.415 4.734 4.320 -0.002 0.000 0.249 795 A C -2.295 175.322 177.584 0.055 0.000 1.084 795 A CA -1.119 50.947 52.037 0.048 0.000 0.781 795 A CB -0.159 18.879 19.000 0.063 0.000 1.019 795 A HN 0.005 nan 8.150 nan 0.000 0.490 796 P HA 0.164 nan 4.420 nan 0.000 0.261 796 P C -0.460 176.891 177.300 0.085 0.000 1.173 796 P CA 0.978 64.114 63.100 0.060 0.000 0.760 796 P CB 0.502 32.227 31.700 0.042 0.000 0.783 797 A N 3.246 126.139 122.820 0.123 0.000 2.355 797 A HA 0.710 5.029 4.320 -0.002 0.000 0.324 797 A C -0.992 176.673 177.584 0.135 0.000 1.117 797 A CA -0.563 51.578 52.037 0.174 0.000 0.785 797 A CB 1.308 20.463 19.000 0.258 0.000 1.254 797 A HN 0.325 nan 8.150 nan 0.000 0.453 798 V N 0.615 120.585 119.914 0.094 0.000 2.709 798 V HA 0.774 4.893 4.120 -0.002 0.000 0.308 798 V C 0.069 176.173 176.094 0.017 0.000 1.062 798 V CA -0.210 62.081 62.300 -0.015 0.000 0.901 798 V CB 1.664 33.485 31.823 -0.005 0.000 1.003 798 V HN 1.419 nan 8.190 nan 0.000 0.425 799 A N 2.817 125.578 122.820 -0.098 0.000 2.386 799 A HA 0.925 5.244 4.320 -0.002 0.000 0.311 799 A C -0.553 177.008 177.584 -0.039 0.000 1.068 799 A CA -0.575 51.468 52.037 0.011 0.000 0.743 799 A CB 2.068 21.101 19.000 0.055 0.000 1.258 799 A HN 0.796 nan 8.150 nan 0.000 0.429 800 S N 0.399 116.127 115.700 0.046 0.000 2.547 800 S HA 0.847 5.315 4.470 -0.002 0.000 0.281 800 S C -0.544 174.112 174.600 0.094 0.000 1.118 800 S CA -0.201 58.015 58.200 0.027 0.000 0.947 800 S CB 1.543 64.760 63.200 0.029 0.000 1.053 800 S HN 0.918 nan 8.310 nan 0.000 0.482 801 T N 2.108 116.714 114.554 0.086 0.000 2.841 801 T HA 0.347 4.696 4.350 -0.002 0.000 0.296 801 T C -0.542 174.216 174.700 0.096 0.000 1.166 801 T CA -0.506 61.711 62.100 0.194 0.000 1.007 801 T CB 1.621 70.702 68.868 0.355 0.000 1.253 801 T HN 0.551 nan 8.240 nan 0.000 0.511 802 D N -0.259 120.204 120.400 0.105 0.000 2.325 802 D HA 0.197 4.835 4.640 -0.002 0.000 0.225 802 D C -0.694 175.301 176.300 -0.508 0.000 1.096 802 D CA 0.346 54.232 54.000 -0.191 0.000 0.844 802 D CB 0.019 40.692 40.800 -0.211 0.000 0.925 802 D HN 0.322 nan 8.370 nan 0.000 0.513 803 Y N -0.027 120.228 120.300 -0.074 0.000 2.621 803 Y HA 0.336 4.885 4.550 -0.002 0.000 0.334 803 Y C 0.876 176.740 175.900 -0.061 0.000 1.074 803 Y CA -1.487 56.550 58.100 -0.105 0.000 1.149 803 Y CB 0.741 39.071 38.460 -0.217 0.000 1.302 803 Y HN -0.180 nan 8.280 nan 0.000 0.501 804 M N 0.272 119.920 119.600 0.079 0.000 2.252 804 M HA 0.145 4.624 4.480 -0.002 0.000 0.321 804 M C 0.499 176.832 176.300 0.055 0.000 1.070 804 M CA 0.103 55.420 55.300 0.027 0.000 1.143 804 M CB 0.502 33.112 32.600 0.017 0.000 1.498 804 M HN 0.709 nan 8.290 nan 0.000 0.445 805 K N 0.901 121.293 120.400 -0.012 0.000 2.127 805 K HA -0.206 4.113 4.320 -0.002 0.000 0.208 805 K C 1.738 178.303 176.600 -0.058 0.000 1.047 805 K CA 1.661 57.914 56.287 -0.056 0.000 0.927 805 K CB -0.544 31.908 32.500 -0.079 0.000 0.716 805 K HN 0.641 nan 8.250 nan 0.000 0.450 806 L N 0.704 121.922 121.223 -0.010 0.000 2.187 806 L HA -0.162 4.177 4.340 -0.002 0.000 0.213 806 L C 1.911 178.789 176.870 0.013 0.000 1.100 806 L CA 1.421 56.260 54.840 -0.001 0.000 0.765 806 L CB -0.533 41.541 42.059 0.025 0.000 0.904 806 L HN 0.106 nan 8.230 nan 0.000 0.437 807 F N 0.144 120.017 119.950 -0.129 0.000 2.161 807 F HA -0.159 4.366 4.527 -0.002 0.000 0.300 807 F C 2.124 177.648 175.800 -0.459 0.000 1.089 807 F CA 1.430 59.318 58.000 -0.186 0.000 1.282 807 F CB -0.497 38.430 39.000 -0.122 0.000 1.010 807 F HN 0.151 nan 8.300 nan 0.000 0.485 808 A N -1.092 121.269 122.820 -0.766 0.000 2.115 808 A HA 0.081 4.399 4.320 -0.002 0.000 0.211 808 A C 2.045 179.344 177.584 -0.475 0.000 1.169 808 A CA 0.494 51.680 52.037 -1.418 0.000 0.787 808 A CB -0.555 17.706 19.000 -1.231 0.000 0.858 808 A HN 0.394 nan 8.150 nan 0.000 0.474 809 E N 0.410 120.470 120.200 -0.234 0.000 2.274 809 E HA -0.211 4.137 4.350 -0.002 0.000 0.194 809 E C 2.028 178.640 176.600 0.021 0.000 0.996 809 E CA 1.005 57.391 56.400 -0.023 0.000 0.840 809 E CB -0.074 29.592 29.700 -0.056 0.000 0.772 809 E HN 0.883 nan 8.360 nan 0.000 0.491 810 Q N -0.006 119.774 119.800 -0.032 0.000 2.364 810 Q HA -0.117 4.221 4.340 -0.002 0.000 0.209 810 Q C 1.714 177.777 176.000 0.106 0.000 0.977 810 Q CA 1.506 57.326 55.803 0.030 0.000 0.885 810 Q CB -0.203 28.549 28.738 0.023 0.000 0.941 810 Q HN 0.284 nan 8.270 nan 0.000 0.464 811 V N -2.902 117.079 119.914 0.111 0.000 3.542 811 V HA 0.236 4.355 4.120 -0.002 0.000 0.296 811 V C 1.969 178.033 176.094 -0.050 0.000 1.364 811 V CA 0.279 62.690 62.300 0.184 0.000 1.118 811 V CB -0.080 31.848 31.823 0.176 0.000 0.972 811 V HN 0.104 nan 8.190 nan 0.000 0.430 812 R N 2.235 122.686 120.500 -0.082 0.000 2.133 812 R HA -0.180 4.159 4.340 -0.002 0.000 0.245 812 R C 2.077 178.192 176.300 -0.309 0.000 1.137 812 R CA 2.910 58.916 56.100 -0.158 0.000 0.947 812 R CB -1.608 28.700 30.300 0.013 0.000 0.865 812 R HN 0.527 nan 8.270 nan 0.000 0.437 813 T N -0.208 114.062 114.554 -0.474 0.000 2.778 813 T HA -0.180 4.169 4.350 -0.002 0.000 0.269 813 T C 1.122 175.370 174.700 -0.755 0.000 1.050 813 T CA 1.888 63.577 62.100 -0.684 0.000 1.137 813 T CB -0.343 67.951 68.868 -0.955 0.000 0.860 813 T HN 0.442 nan 8.240 nan 0.000 0.468 814 Y N -0.046 120.192 120.300 -0.103 0.000 2.478 814 Y HA 0.357 4.906 4.550 -0.002 0.000 0.261 814 Y C 0.961 176.762 175.900 -0.164 0.000 1.127 814 Y CA -0.647 57.388 58.100 -0.108 0.000 1.288 814 Y CB 0.046 38.454 38.460 -0.087 0.000 1.084 814 Y HN -0.089 nan 8.280 nan 0.000 0.530 815 V N 5.548 125.342 119.914 -0.199 0.000 2.446 815 V HA 0.008 4.127 4.120 -0.002 0.000 0.276 815 V C -1.286 174.695 176.094 -0.187 0.000 1.030 815 V CA -1.195 60.934 62.300 -0.284 0.000 1.033 815 V CB 0.833 32.291 31.823 -0.609 0.000 0.993 815 V HN 0.153 nan 8.190 nan 0.000 0.477 816 P HA 0.101 nan 4.420 nan 0.000 0.263 816 P C 0.067 177.328 177.300 -0.066 0.000 1.386 816 P CA 0.309 63.359 63.100 -0.083 0.000 0.797 816 P CB 0.312 31.971 31.700 -0.069 0.000 1.381 817 A N 1.013 123.788 122.820 -0.076 0.000 2.325 817 A HA 0.351 4.670 4.320 -0.002 0.000 0.333 817 A C 1.333 178.910 177.584 -0.012 0.000 1.155 817 A CA -0.627 51.393 52.037 -0.029 0.000 0.814 817 A CB 0.901 19.898 19.000 -0.004 0.000 1.206 817 A HN 0.049 nan 8.150 nan 0.000 0.482 818 D N 0.779 121.181 120.400 0.003 0.000 2.144 818 D HA -0.118 4.521 4.640 -0.002 0.000 0.199 818 D C -0.227 176.088 176.300 0.025 0.000 0.984 818 D CA 1.171 55.175 54.000 0.007 0.000 0.834 818 D CB 0.130 40.935 40.800 0.008 0.000 0.955 818 D HN 0.472 nan 8.370 nan 0.000 0.465 819 D N -1.338 119.089 120.400 0.046 0.000 2.505 819 D HA 0.316 4.955 4.640 -0.002 0.000 0.249 819 D C -1.928 174.459 176.300 0.144 0.000 1.082 819 D CA -0.785 53.255 54.000 0.068 0.000 0.839 819 D CB 1.217 42.042 40.800 0.041 0.000 1.317 819 D HN -0.027 nan 8.370 nan 0.000 0.497 820 Y N 3.161 123.445 120.300 -0.027 0.000 2.344 820 Y HA 0.404 4.953 4.550 -0.002 0.000 0.328 820 Y C -1.268 174.613 175.900 -0.032 0.000 1.067 820 Y CA -0.753 57.329 58.100 -0.029 0.000 1.247 820 Y CB 0.693 39.129 38.460 -0.040 0.000 1.113 820 Y HN 0.299 nan 8.280 nan 0.000 0.465 821 R N 4.381 124.717 120.500 -0.274 0.000 2.312 821 R HA 0.713 5.051 4.340 -0.002 0.000 0.311 821 R C -1.298 174.722 176.300 -0.467 0.000 1.004 821 R CA -0.988 54.938 56.100 -0.290 0.000 0.902 821 R CB 1.907 32.123 30.300 -0.139 0.000 1.073 821 R HN 0.395 nan 8.270 nan 0.000 0.457 822 V N 5.436 125.105 119.914 -0.407 0.000 2.448 822 V HA 0.385 4.504 4.120 -0.002 0.000 0.295 822 V C -0.099 175.869 176.094 -0.211 0.000 1.025 822 V CA -0.735 61.337 62.300 -0.380 0.000 0.859 822 V CB 1.730 33.309 31.823 -0.406 0.000 0.988 822 V HN 0.570 nan 8.190 nan 0.000 0.431 823 L N 4.057 125.182 121.223 -0.163 0.000 2.334 823 L HA 0.971 5.310 4.340 -0.002 0.000 0.275 823 L C 0.585 177.396 176.870 -0.098 0.000 1.036 823 L CA -0.173 54.599 54.840 -0.113 0.000 0.807 823 L CB 1.901 43.913 42.059 -0.079 0.000 1.231 823 L HN 0.812 nan 8.230 nan 0.000 0.438 824 G N -0.625 108.122 108.800 -0.089 0.000 2.608 824 G HA2 0.392 4.351 3.960 -0.002 0.000 0.291 824 G HA3 0.392 4.351 3.960 -0.002 0.000 0.291 824 G C -0.350 174.507 174.900 -0.071 0.000 1.425 824 G CA -0.172 44.889 45.100 -0.065 0.000 0.787 824 G HN 0.486 nan 8.290 nan 0.000 0.484 825 T N -1.109 113.364 114.554 -0.135 0.000 3.284 825 T HA 0.313 4.662 4.350 -0.002 0.000 0.249 825 T C -0.241 174.350 174.700 -0.181 0.000 0.944 825 T CA -0.331 61.594 62.100 -0.291 0.000 0.919 825 T CB -0.516 67.940 68.868 -0.687 0.000 1.089 825 T HN 0.288 nan 8.240 nan 0.000 0.576 826 D N 1.699 122.092 120.400 -0.012 0.000 2.472 826 D HA 0.469 5.108 4.640 -0.002 0.000 0.237 826 D C 1.017 177.397 176.300 0.132 0.000 1.141 826 D CA 1.512 55.511 54.000 -0.002 0.000 0.875 826 D CB 0.165 40.952 40.800 -0.021 0.000 1.192 826 D HN 0.758 nan 8.370 nan 0.000 0.450 827 G N 0.203 109.019 108.800 0.028 0.000 2.515 827 G HA2 -0.072 3.887 3.960 -0.002 0.000 0.686 827 G HA3 -0.072 3.887 3.960 -0.002 0.000 0.686 827 G C -0.861 174.121 174.900 0.137 0.000 1.274 827 G CA -1.190 43.977 45.100 0.111 0.000 0.874 827 G HN 0.295 nan 8.290 nan 0.000 0.631 828 F N 1.264 121.345 119.950 0.219 0.000 2.471 828 F HA 0.477 5.003 4.527 -0.002 0.000 0.353 828 F C 1.711 177.710 175.800 0.331 0.000 1.113 828 F CA 1.063 59.179 58.000 0.193 0.000 1.262 828 F CB 1.048 40.115 39.000 0.112 0.000 1.146 828 F HN 0.729 nan 8.300 nan 0.000 0.578 829 G N 2.636 111.721 108.800 0.475 0.000 2.634 829 G HA2 0.559 4.517 3.960 -0.002 0.000 0.255 829 G HA3 0.559 4.517 3.960 -0.002 0.000 0.255 829 G C -0.784 174.290 174.900 0.290 0.000 1.205 829 G CA -0.718 44.636 45.100 0.424 0.000 0.884 829 G HN 0.774 nan 8.290 nan 0.000 0.549 830 R N -1.604 119.021 120.500 0.208 0.000 2.712 830 R HA 0.468 4.807 4.340 -0.002 0.000 0.272 830 R C -1.274 175.060 176.300 0.058 0.000 1.032 830 R CA -0.833 55.316 56.100 0.080 0.000 0.874 830 R CB 0.693 30.976 30.300 -0.029 0.000 1.256 830 R HN 0.375 nan 8.270 nan 0.000 0.468 831 S N 0.737 116.450 115.700 0.021 0.000 2.499 831 S HA 0.393 4.862 4.470 -0.002 0.000 0.275 831 S C -0.630 173.972 174.600 0.003 0.000 1.257 831 S CA -0.186 58.023 58.200 0.015 0.000 1.050 831 S CB 0.457 63.660 63.200 0.004 0.000 0.937 831 S HN 0.559 nan 8.310 nan 0.000 0.490 832 D N -0.060 120.351 120.400 0.019 0.000 2.893 832 D HA 0.132 4.771 4.640 -0.002 0.000 0.346 832 D C -0.842 175.479 176.300 0.035 0.000 1.402 832 D CA -0.351 53.660 54.000 0.018 0.000 0.815 832 D CB 1.005 41.809 40.800 0.007 0.000 1.403 832 D HN 0.535 nan 8.370 nan 0.000 0.484 833 S N -0.290 115.434 115.700 0.040 0.000 2.603 833 S HA 0.353 4.822 4.470 -0.002 0.000 0.268 833 S C 1.298 175.938 174.600 0.067 0.000 1.317 833 S CA -0.356 57.874 58.200 0.049 0.000 1.012 833 S CB 1.572 64.800 63.200 0.047 0.000 0.926 833 S HN 0.481 nan 8.310 nan 0.000 0.539 834 R N 0.739 121.283 120.500 0.072 0.000 2.105 834 R HA -0.148 4.191 4.340 -0.002 0.000 0.239 834 R C 2.364 178.716 176.300 0.087 0.000 1.135 834 R CA 1.792 57.940 56.100 0.079 0.000 0.967 834 R CB -0.490 29.864 30.300 0.090 0.000 0.861 834 R HN 0.938 nan 8.270 nan 0.000 0.442 835 E N 0.857 121.112 120.200 0.092 0.000 2.077 835 E HA -0.200 4.149 4.350 -0.002 0.000 0.193 835 E C 1.571 178.238 176.600 0.113 0.000 0.989 835 E CA 1.300 57.759 56.400 0.098 0.000 0.800 835 E CB 0.064 29.813 29.700 0.081 0.000 0.746 835 E HN 0.223 nan 8.360 nan 0.000 0.452 836 N N 0.379 119.139 118.700 0.099 0.000 2.188 836 N HA -0.100 4.638 4.740 -0.002 0.000 0.184 836 N C 1.928 177.536 175.510 0.162 0.000 1.018 836 N CA 0.831 53.952 53.050 0.118 0.000 0.858 836 N CB -0.150 38.378 38.487 0.070 0.000 0.989 836 N HN 0.258 nan 8.380 nan 0.000 0.426 837 L N 0.465 121.780 121.223 0.154 0.000 2.093 837 L HA -0.037 4.302 4.340 -0.002 0.000 0.208 837 L C 2.174 179.224 176.870 0.299 0.000 1.085 837 L CA 0.885 55.871 54.840 0.243 0.000 0.755 837 L CB -0.182 42.027 42.059 0.250 0.000 0.904 837 L HN 0.080 nan 8.230 nan 0.000 0.435 838 R N -1.483 119.123 120.500 0.177 0.000 2.189 838 R HA -0.142 4.196 4.340 -0.002 0.000 0.218 838 R C 2.072 178.451 176.300 0.133 0.000 1.074 838 R CA 0.691 56.852 56.100 0.100 0.000 0.991 838 R CB -0.166 30.107 30.300 -0.045 0.000 0.883 838 R HN 0.320 nan 8.270 nan 0.000 0.457 839 H N -0.951 118.175 119.070 0.093 0.000 2.399 839 H HA -0.035 4.520 4.556 -0.002 0.000 0.300 839 H C 1.906 177.247 175.328 0.021 0.000 1.048 839 H CA 1.528 57.659 56.048 0.139 0.000 1.370 839 H CB 0.094 29.964 29.762 0.181 0.000 1.428 839 H HN 0.213 nan 8.280 nan 0.000 0.534 840 H N -0.617 118.447 119.070 -0.010 0.000 2.319 840 H HA -0.133 4.422 4.556 -0.002 0.000 0.299 840 H C 1.211 176.301 175.328 -0.396 0.000 1.092 840 H CA 2.127 58.043 56.048 -0.220 0.000 1.302 840 H CB -0.555 29.030 29.762 -0.295 0.000 1.373 840 H HN 0.342 nan 8.280 nan 0.000 0.497 841 F N 1.127 120.938 119.950 -0.232 0.000 2.816 841 F HA 0.063 4.589 4.527 -0.002 0.000 0.302 841 F C 0.321 175.843 175.800 -0.463 0.000 1.178 841 F CA 0.681 58.487 58.000 -0.323 0.000 1.421 841 F CB -0.078 38.837 39.000 -0.140 0.000 1.114 841 F HN 0.238 nan 8.300 nan 0.000 0.573 842 E N -0.552 119.280 120.200 -0.613 0.000 2.252 842 E HA -0.201 4.148 4.350 -0.002 0.000 0.218 842 E C 0.532 176.756 176.600 -0.626 0.000 1.253 842 E CA 0.453 56.072 56.400 -1.303 0.000 0.705 842 E CB -1.914 27.020 29.700 -1.277 0.000 1.172 842 E HN 0.446 nan 8.360 nan 0.000 0.369 843 V N -3.129 116.616 119.914 -0.281 0.000 3.398 843 V HA 0.077 4.196 4.120 -0.002 0.000 0.298 843 V C 0.647 176.730 176.094 -0.018 0.000 1.496 843 V CA 0.311 62.550 62.300 -0.102 0.000 1.044 843 V CB 0.132 31.904 31.823 -0.085 0.000 0.880 843 V HN 0.289 nan 8.190 nan 0.000 0.443 844 D N 1.433 121.863 120.400 0.051 0.000 2.414 844 D HA 0.498 5.136 4.640 -0.002 0.000 0.251 844 D C 1.645 178.022 176.300 0.129 0.000 1.252 844 D CA 0.344 54.399 54.000 0.092 0.000 0.999 844 D CB 1.192 42.096 40.800 0.174 0.000 1.093 844 D HN 0.169 nan 8.370 nan 0.000 0.515 845 A N 0.293 123.187 122.820 0.124 0.000 1.903 845 A HA -0.244 4.075 4.320 -0.002 0.000 0.219 845 A C 2.182 179.668 177.584 -0.163 0.000 1.191 845 A CA 3.312 55.358 52.037 0.014 0.000 0.638 845 A CB -1.533 17.472 19.000 0.007 0.000 0.823 845 A HN 0.720 nan 8.150 nan 0.000 0.451 846 S N -1.519 114.021 115.700 -0.267 0.000 2.383 846 S HA -0.227 4.242 4.470 -0.002 0.000 0.229 846 S C 1.870 176.213 174.600 -0.427 0.000 1.030 846 S CA 1.634 59.420 58.200 -0.689 0.000 1.002 846 S CB -0.834 62.065 63.200 -0.501 0.000 0.829 846 S HN 0.590 nan 8.310 nan 0.000 0.467 847 Y N 1.493 121.698 120.300 -0.158 0.000 2.286 847 Y HA 0.084 4.633 4.550 -0.002 0.000 0.293 847 Y C 2.747 178.589 175.900 -0.096 0.000 1.124 847 Y CA 0.761 58.795 58.100 -0.110 0.000 1.178 847 Y CB -0.425 37.970 38.460 -0.109 0.000 1.010 847 Y HN 0.124 nan 8.280 nan 0.000 0.536 848 V N -1.121 118.822 119.914 0.049 0.000 2.343 848 V HA -0.271 3.848 4.120 -0.002 0.000 0.247 848 V C 2.179 178.256 176.094 -0.029 0.000 1.051 848 V CA 1.593 63.901 62.300 0.014 0.000 1.036 848 V CB -0.863 30.973 31.823 0.020 0.000 0.654 848 V HN 0.209 nan 8.190 nan 0.000 0.451 849 V N -0.270 119.591 119.914 -0.088 0.000 2.255 849 V HA -0.245 3.874 4.120 -0.002 0.000 0.247 849 V C 2.447 178.493 176.094 -0.079 0.000 1.051 849 V CA 2.077 64.320 62.300 -0.094 0.000 1.018 849 V CB -0.529 31.209 31.823 -0.141 0.000 0.641 849 V HN 0.403 nan 8.190 nan 0.000 0.445 850 V N 0.225 120.102 119.914 -0.063 0.000 2.392 850 V HA -0.280 3.838 4.120 -0.002 0.000 0.249 850 V C 2.666 178.739 176.094 -0.034 0.000 1.059 850 V CA 2.062 64.343 62.300 -0.032 0.000 1.051 850 V CB -1.092 30.705 31.823 -0.044 0.000 0.658 850 V HN 0.576 nan 8.190 nan 0.000 0.455 851 A N -0.234 122.575 122.820 -0.018 0.000 1.898 851 A HA -0.060 4.258 4.320 -0.002 0.000 0.216 851 A C 2.419 179.986 177.584 -0.028 0.000 1.181 851 A CA 1.944 53.972 52.037 -0.015 0.000 0.620 851 A CB -0.690 18.305 19.000 -0.009 0.000 0.819 851 A HN 0.556 nan 8.150 nan 0.000 0.442 852 A N -0.071 122.729 122.820 -0.033 0.000 1.873 852 A HA -0.026 4.293 4.320 -0.002 0.000 0.215 852 A C 2.141 179.695 177.584 -0.050 0.000 1.186 852 A CA 1.451 53.470 52.037 -0.030 0.000 0.616 852 A CB -0.674 18.311 19.000 -0.025 0.000 0.823 852 A HN 0.460 nan 8.150 nan 0.000 0.442 853 L N -0.543 120.622 121.223 -0.096 0.000 2.127 853 L HA -0.146 4.192 4.340 -0.002 0.000 0.211 853 L C 2.781 179.613 176.870 -0.065 0.000 1.089 853 L CA 0.998 55.765 54.840 -0.122 0.000 0.757 853 L CB -0.861 41.067 42.059 -0.218 0.000 0.899 853 L HN 0.512 nan 8.230 nan 0.000 0.434 854 G N -0.127 108.645 108.800 -0.047 0.000 2.418 854 G HA2 -0.228 3.731 3.960 -0.002 0.000 0.217 854 G HA3 -0.228 3.731 3.960 -0.002 0.000 0.217 854 G C 1.427 176.316 174.900 -0.018 0.000 1.158 854 G CA 0.588 45.672 45.100 -0.028 0.000 0.771 854 G HN 0.448 nan 8.290 nan 0.000 0.545 855 E N 0.124 120.315 120.200 -0.016 0.000 2.072 855 E HA 0.019 4.368 4.350 -0.002 0.000 0.191 855 E C 2.517 179.117 176.600 -0.001 0.000 0.985 855 E CA 0.387 56.784 56.400 -0.005 0.000 0.801 855 E CB -0.197 29.505 29.700 0.003 0.000 0.750 855 E HN 0.366 nan 8.360 nan 0.000 0.452 856 L N 0.648 121.867 121.223 -0.006 0.000 2.201 856 L HA -0.117 4.222 4.340 -0.002 0.000 0.212 856 L C 2.488 179.358 176.870 0.001 0.000 1.105 856 L CA 0.657 55.498 54.840 0.001 0.000 0.775 856 L CB -0.391 41.667 42.059 -0.002 0.000 0.913 856 L HN 0.153 nan 8.230 nan 0.000 0.440 857 A N 0.033 122.849 122.820 -0.006 0.000 1.897 857 A HA -0.143 4.176 4.320 -0.002 0.000 0.215 857 A C 2.142 179.727 177.584 0.001 0.000 1.181 857 A CA 1.151 53.187 52.037 -0.002 0.000 0.620 857 A CB -0.197 18.798 19.000 -0.007 0.000 0.821 857 A HN 0.143 nan 8.150 nan 0.000 0.443 858 K N 0.134 120.534 120.400 -0.001 0.000 2.442 858 K HA 0.009 4.328 4.320 -0.002 0.000 0.198 858 K C 1.607 178.209 176.600 0.004 0.000 1.042 858 K CA 0.886 57.174 56.287 0.001 0.000 0.958 858 K CB -0.162 32.338 32.500 -0.000 0.000 0.766 858 K HN 0.521 nan 8.250 nan 0.000 0.474 859 R N -1.228 119.275 120.500 0.006 0.000 2.334 859 R HA 0.176 4.514 4.340 -0.002 0.000 0.216 859 R C 0.885 177.191 176.300 0.009 0.000 0.905 859 R CA 0.562 56.666 56.100 0.008 0.000 1.064 859 R CB 0.519 30.825 30.300 0.010 0.000 1.046 859 R HN 0.277 nan 8.270 nan 0.000 0.508 860 G N 1.484 110.289 108.800 0.008 0.000 2.205 860 G HA2 -0.347 3.612 3.960 -0.002 0.000 0.261 860 G HA3 -0.347 3.612 3.960 -0.002 0.000 0.261 860 G C 0.717 175.625 174.900 0.013 0.000 0.980 860 G CA 0.513 45.619 45.100 0.010 0.000 0.632 860 G HN 0.438 nan 8.290 nan 0.000 0.533 861 E N -0.050 120.159 120.200 0.015 0.000 2.265 861 E HA 0.129 4.477 4.350 -0.002 0.000 0.196 861 E C 1.407 178.022 176.600 0.025 0.000 0.996 861 E CA 1.231 57.643 56.400 0.020 0.000 0.832 861 E CB -0.041 29.672 29.700 0.021 0.000 0.756 861 E HN 0.915 nan 8.360 nan 0.000 0.491 862 I N -3.599 116.984 120.570 0.022 0.000 3.006 862 I HA 0.356 4.525 4.170 -0.002 0.000 0.306 862 I C -0.975 175.154 176.117 0.021 0.000 1.250 862 I CA -1.266 60.051 61.300 0.028 0.000 0.996 862 I CB 2.229 40.249 38.000 0.034 0.000 1.261 862 I HN -0.328 nan 8.210 nan 0.000 0.442 863 D N 2.893 123.308 120.400 0.025 0.000 2.302 863 D HA 0.180 4.819 4.640 -0.002 0.000 0.248 863 D C 0.554 176.862 176.300 0.014 0.000 1.094 863 D CA -0.207 53.804 54.000 0.018 0.000 0.897 863 D CB 1.894 42.705 40.800 0.019 0.000 1.200 863 D HN 0.630 nan 8.370 nan 0.000 0.429 864 K N 2.013 122.418 120.400 0.008 0.000 2.211 864 K HA -0.161 4.157 4.320 -0.002 0.000 0.204 864 K C 1.777 178.380 176.600 0.005 0.000 1.047 864 K CA 1.128 57.418 56.287 0.004 0.000 0.935 864 K CB 0.203 32.704 32.500 0.002 0.000 0.728 864 K HN 0.377 nan 8.250 nan 0.000 0.452 865 K N 0.480 120.885 120.400 0.010 0.000 2.209 865 K HA -0.091 4.228 4.320 -0.002 0.000 0.204 865 K C 1.920 178.531 176.600 0.018 0.000 1.048 865 K CA 0.856 57.149 56.287 0.010 0.000 0.940 865 K CB 0.015 32.521 32.500 0.010 0.000 0.729 865 K HN -0.041 nan 8.250 nan 0.000 0.451 866 V N 0.845 120.778 119.914 0.030 0.000 2.343 866 V HA -0.212 3.907 4.120 -0.002 0.000 0.247 866 V C 2.165 178.279 176.094 0.032 0.000 1.051 866 V CA 1.764 64.100 62.300 0.060 0.000 1.036 866 V CB -0.284 31.586 31.823 0.079 0.000 0.654 866 V HN 0.241 nan 8.190 nan 0.000 0.451 867 V N 0.180 120.091 119.914 -0.004 0.000 2.453 867 V HA -0.071 4.047 4.120 -0.002 0.000 0.247 867 V C 2.482 178.572 176.094 -0.008 0.000 1.048 867 V CA 1.972 64.258 62.300 -0.023 0.000 1.049 867 V CB -0.281 31.524 31.823 -0.029 0.000 0.672 867 V HN 0.442 nan 8.190 nan 0.000 0.457 868 A N -0.112 122.706 122.820 -0.003 0.000 1.902 868 A HA -0.209 4.109 4.320 -0.002 0.000 0.217 868 A C 1.913 179.491 177.584 -0.011 0.000 1.181 868 A CA 2.013 54.047 52.037 -0.005 0.000 0.623 868 A CB -0.771 18.228 19.000 -0.002 0.000 0.818 868 A HN 0.619 nan 8.150 nan 0.000 0.443 869 D N -0.024 120.371 120.400 -0.008 0.000 2.178 869 D HA 0.020 4.659 4.640 -0.002 0.000 0.202 869 D C 2.185 178.445 176.300 -0.066 0.000 0.974 869 D CA 1.314 55.299 54.000 -0.026 0.000 0.841 869 D CB -0.364 40.432 40.800 -0.006 0.000 0.953 869 D HN 0.424 nan 8.370 nan 0.000 0.478 870 A N 0.730 123.525 122.820 -0.040 0.000 1.898 870 A HA -0.116 4.203 4.320 -0.002 0.000 0.216 870 A C 2.337 179.880 177.584 -0.068 0.000 1.181 870 A CA 0.754 52.731 52.037 -0.100 0.000 0.620 870 A CB -0.667 18.360 19.000 0.044 0.000 0.819 870 A HN 0.175 nan 8.150 nan 0.000 0.442 871 I N -0.267 120.305 120.570 0.004 0.000 2.208 871 I HA -0.307 3.861 4.170 -0.002 0.000 0.245 871 I C 2.954 179.070 176.117 -0.001 0.000 1.097 871 I CA 1.162 62.472 61.300 0.016 0.000 1.363 871 I CB -0.297 37.700 38.000 -0.005 0.000 1.051 871 I HN 0.377 nan 8.210 nan 0.000 0.413 872 A N 0.539 123.338 122.820 -0.034 0.000 1.897 872 A HA -0.232 4.086 4.320 -0.002 0.000 0.215 872 A C 2.391 179.934 177.584 -0.068 0.000 1.181 872 A CA 1.670 53.686 52.037 -0.034 0.000 0.620 872 A CB -0.509 18.470 19.000 -0.036 0.000 0.821 872 A HN 0.334 nan 8.150 nan 0.000 0.443 873 K N -0.962 119.337 120.400 -0.169 0.000 2.074 873 K HA -0.137 4.181 4.320 -0.002 0.000 0.209 873 K C 0.978 177.420 176.600 -0.263 0.000 1.048 873 K CA 1.723 57.833 56.287 -0.295 0.000 0.926 873 K CB -0.315 31.865 32.500 -0.533 0.000 0.713 873 K HN 0.499 nan 8.250 nan 0.000 0.444 874 F N 1.159 121.115 119.950 0.010 0.000 2.731 874 F HA 0.176 4.702 4.527 -0.002 0.000 0.304 874 F C -0.120 175.698 175.800 0.029 0.000 1.133 874 F CA -0.238 57.768 58.000 0.011 0.000 1.380 874 F CB -0.300 38.692 39.000 -0.013 0.000 1.079 874 F HN 0.155 nan 8.300 nan 0.000 0.550 875 N N 1.400 120.190 118.700 0.150 0.000 2.725 875 N HA -0.216 4.523 4.740 -0.002 0.000 0.251 875 N C -0.540 175.108 175.510 0.231 0.000 1.031 875 N CA -0.115 53.016 53.050 0.135 0.000 0.720 875 N CB -1.189 37.352 38.487 0.089 0.000 0.930 875 N HN 0.313 nan 8.380 nan 0.000 0.543 876 I N 0.512 121.168 120.570 0.143 0.000 2.315 876 I HA 0.086 4.255 4.170 -0.002 0.000 0.291 876 I C 0.364 176.519 176.117 0.062 0.000 1.006 876 I CA -0.444 60.889 61.300 0.054 0.000 1.265 876 I CB 1.053 38.928 38.000 -0.208 0.000 1.387 876 I HN 0.039 nan 8.210 nan 0.000 0.475 877 D N 6.163 126.623 120.400 0.100 0.000 2.422 877 D HA 0.219 4.858 4.640 -0.002 0.000 0.227 877 D C 0.947 177.283 176.300 0.061 0.000 1.190 877 D CA -0.077 53.969 54.000 0.077 0.000 0.905 877 D CB 1.429 42.282 40.800 0.087 0.000 1.034 877 D HN 0.650 nan 8.370 nan 0.000 0.507 878 A N 3.768 126.613 122.820 0.041 0.000 2.070 878 A HA -0.132 4.187 4.320 -0.002 0.000 0.220 878 A C 1.268 178.868 177.584 0.026 0.000 1.159 878 A CA 1.022 53.079 52.037 0.034 0.000 0.656 878 A CB 0.143 19.155 19.000 0.020 0.000 0.800 878 A HN 0.516 nan 8.150 nan 0.000 0.453 879 D N -0.187 120.228 120.400 0.024 0.000 2.424 879 D HA 0.073 4.712 4.640 -0.002 0.000 0.220 879 D C 0.068 176.375 176.300 0.012 0.000 1.150 879 D CA -0.054 53.955 54.000 0.015 0.000 0.831 879 D CB 0.185 40.993 40.800 0.014 0.000 0.981 879 D HN 0.698 nan 8.370 nan 0.000 0.500 880 K N 0.342 120.750 120.400 0.013 0.000 2.258 880 K HA 0.272 4.591 4.320 -0.002 0.000 0.264 880 K C 0.397 176.987 176.600 -0.018 0.000 1.007 880 K CA -0.550 55.739 56.287 0.005 0.000 0.941 880 K CB 1.340 33.843 32.500 0.006 0.000 0.966 880 K HN -0.330 nan 8.250 nan 0.000 0.480 881 V N 2.254 122.159 119.914 -0.016 0.000 2.872 881 V HA -0.114 4.004 4.120 -0.002 0.000 0.307 881 V C 0.925 176.982 176.094 -0.062 0.000 1.072 881 V CA -0.413 61.873 62.300 -0.023 0.000 1.148 881 V CB 0.371 32.192 31.823 -0.004 0.000 0.954 881 V HN 0.887 nan 8.190 nan 0.000 0.490 882 N N 5.272 123.939 118.700 -0.056 0.000 2.412 882 N HA 0.010 4.749 4.740 -0.002 0.000 0.258 882 N C -1.657 173.789 175.510 -0.107 0.000 1.236 882 N CA -1.034 51.966 53.050 -0.084 0.000 0.882 882 N CB 1.480 39.935 38.487 -0.053 0.000 1.066 882 N HN 0.314 nan 8.380 nan 0.000 0.465 883 P HA -0.149 nan 4.420 nan 0.000 0.217 883 P C 1.214 178.493 177.300 -0.034 0.000 1.148 883 P CA 1.199 64.146 63.100 -0.256 0.000 0.828 883 P CB 0.136 31.589 31.700 -0.411 0.000 0.783 884 R N -0.542 119.948 120.500 -0.016 0.000 2.120 884 R HA -0.112 4.226 4.340 -0.002 0.000 0.234 884 R C 1.358 177.678 176.300 0.034 0.000 1.123 884 R CA 1.270 57.373 56.100 0.005 0.000 0.975 884 R CB -0.525 29.759 30.300 -0.026 0.000 0.866 884 R HN 0.110 nan 8.270 nan 0.000 0.446 885 L N 0.102 121.343 121.223 0.030 0.000 2.477 885 L HA 0.283 4.621 4.340 -0.002 0.000 0.220 885 L C 1.114 178.032 176.870 0.080 0.000 1.106 885 L CA 0.588 55.461 54.840 0.055 0.000 0.851 885 L CB -0.688 41.386 42.059 0.025 0.000 0.994 885 L HN 0.129 nan 8.230 nan 0.000 0.462 886 A N 0.000 122.866 122.820 0.076 0.000 2.254 886 A HA 0.000 4.319 4.320 -0.002 0.000 0.244 886 A CA 0.000 52.094 52.037 0.095 0.000 0.836 886 A CB 0.000 19.081 19.000 0.134 0.000 0.831 886 A HN 0.000 nan 8.150 nan 0.000 0.486