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 3lpj_1_B DATA FIRST_RESID 58 DATA SEQUENCE GSFVEMVDNL RGKSGQGYYV EMTVGSPPQT LNILVDTGSS NFAVGAAPHP DATA SEQUENCE FLHRYYQRQL SSTYRDLRKG VYVPYTQGKW EGELGTDLVS IPHGPNVTVR DATA SEQUENCE ANIAAITESD KFFINGSNWE GILGLAYAEI ARPDDSLEPF FDSLVKQTHV DATA SEQUENCE PNLFSLQLcG AGFPLNQSEV LASVGGSMII GGIDHSLYTG SLWYTPIRRE DATA SEQUENCE WYYEVIIVRV EINGQDLKMD cKEYNYDKSI VDSGTTNLRL PKKVFEAAVK DATA SEQUENCE SIKAASSTEK FPDGFWLGEQ LVcWQAGTTP WNIFPVISLY LMGEVTNQSF DATA SEQUENCE RITILPQQYL RPVEDVATSQ DDcYKFAISQ SSTGTVMGAV IMEGFYVVFD DATA SEQUENCE RARKRIGFAV SAcHVHDEFR TAAVEGPFVT LDMEDcGYN 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 58 G HA2 0.000 nan 3.960 nan 0.000 0.244 58 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 58 G C 0.000 174.807 174.900 -0.155 0.000 0.946 58 G CA 0.000 44.938 45.100 -0.270 0.000 0.502 59 S N -0.266 115.274 115.700 -0.267 0.000 2.575 59 S HA 0.759 5.229 4.470 -0.000 0.000 0.278 59 S C -1.365 173.009 174.600 -0.376 0.000 1.139 59 S CA -0.747 57.372 58.200 -0.136 0.000 0.954 59 S CB 1.552 64.679 63.200 -0.123 0.000 1.054 59 S HN 0.229 nan 8.310 nan 0.000 0.483 60 F N 2.175 122.143 119.950 0.031 0.000 2.584 60 F HA 0.351 4.877 4.527 -0.000 0.000 0.328 60 F C 1.159 176.984 175.800 0.042 0.000 1.407 60 F CA -1.003 57.025 58.000 0.046 0.000 1.145 60 F CB 0.676 39.722 39.000 0.076 0.000 1.440 60 F HN 0.480 nan 8.300 nan 0.000 0.580 61 V N 0.594 120.576 119.914 0.113 0.000 2.453 61 V HA -0.300 3.820 4.120 -0.000 0.000 0.252 61 V C 2.486 178.643 176.094 0.104 0.000 1.068 61 V CA 2.311 64.661 62.300 0.084 0.000 1.070 61 V CB -0.353 31.491 31.823 0.035 0.000 0.664 61 V HN 0.625 nan 8.190 nan 0.000 0.461 62 E N -0.003 120.274 120.200 0.129 0.000 2.338 62 E HA -0.192 4.158 4.350 -0.000 0.000 0.197 62 E C 1.798 178.501 176.600 0.171 0.000 1.007 62 E CA 1.385 57.872 56.400 0.144 0.000 0.849 62 E CB -0.273 29.509 29.700 0.137 0.000 0.774 62 E HN 0.617 nan 8.360 nan 0.000 0.506 63 M N 0.523 120.229 119.600 0.178 0.000 2.379 63 M HA 0.156 4.635 4.480 -0.000 0.000 0.265 63 M C 0.292 176.653 176.300 0.103 0.000 1.095 63 M CA -0.148 55.242 55.300 0.152 0.000 1.075 63 M CB 1.394 34.085 32.600 0.152 0.000 1.443 63 M HN -0.212 nan 8.290 nan 0.000 0.519 64 V N 2.888 122.863 119.914 0.100 0.000 2.673 64 V HA -0.094 4.026 4.120 -0.000 0.000 0.303 64 V C 0.158 176.257 176.094 0.009 0.000 1.046 64 V CA 0.739 63.072 62.300 0.055 0.000 1.126 64 V CB 0.207 32.061 31.823 0.051 0.000 0.934 64 V HN 0.551 nan 8.190 nan 0.000 0.487 65 D N 2.769 123.163 120.400 -0.010 0.000 2.870 65 D HA -0.166 4.474 4.640 -0.000 0.000 0.228 65 D C 0.796 177.053 176.300 -0.071 0.000 1.147 65 D CA 1.226 55.203 54.000 -0.040 0.000 0.757 65 D CB -1.090 39.684 40.800 -0.044 0.000 1.091 65 D HN 0.926 nan 8.370 nan 0.000 0.429 66 N N -0.070 118.602 118.700 -0.046 0.000 2.322 66 N HA 0.014 4.754 4.740 -0.000 0.000 0.194 66 N C 0.364 175.845 175.510 -0.048 0.000 1.126 66 N CA 0.107 53.124 53.050 -0.055 0.000 0.845 66 N CB 0.228 38.740 38.487 0.041 0.000 0.976 66 N HN 0.344 nan 8.380 nan 0.000 0.475 67 L N -0.091 121.093 121.223 -0.064 0.000 2.334 67 L HA 0.574 4.914 4.340 -0.000 0.000 0.270 67 L C 0.344 177.121 176.870 -0.154 0.000 1.018 67 L CA -0.888 53.892 54.840 -0.100 0.000 0.811 67 L CB 1.690 43.721 42.059 -0.047 0.000 1.271 67 L HN -0.060 nan 8.230 nan 0.000 0.443 68 R N -0.122 120.155 120.500 -0.372 0.000 2.799 68 R HA 0.795 5.135 4.340 -0.000 0.000 0.270 68 R C -0.590 175.401 176.300 -0.515 0.000 1.010 68 R CA -0.370 55.476 56.100 -0.423 0.000 0.916 68 R CB 2.400 32.389 30.300 -0.517 0.000 1.228 68 R HN 0.872 nan 8.270 nan 0.000 0.469 69 G N 0.999 109.636 108.800 -0.272 0.000 2.331 69 G HA2 -0.015 3.945 3.960 -0.000 0.000 0.479 69 G HA3 -0.015 3.945 3.960 -0.000 0.000 0.479 69 G C -1.780 172.783 174.900 -0.562 0.000 1.262 69 G CA -0.463 44.459 45.100 -0.296 0.000 1.029 69 G HN 0.677 nan 8.290 nan 0.000 0.487 70 K N -2.235 117.690 120.400 -0.792 0.000 2.579 70 K HA 0.702 5.022 4.320 -0.000 0.000 0.284 70 K C 1.286 177.565 176.600 -0.534 0.000 0.990 70 K CA 0.098 56.002 56.287 -0.638 0.000 0.880 70 K CB 1.263 33.631 32.500 -0.221 0.000 1.488 70 K HN 1.349 nan 8.250 nan 0.000 0.425 71 S N 0.157 115.776 115.700 -0.136 0.000 2.374 71 S HA -0.172 4.297 4.470 -0.000 0.000 0.227 71 S C 1.880 176.486 174.600 0.010 0.000 1.037 71 S CA 1.509 59.742 58.200 0.054 0.000 1.024 71 S CB -1.014 62.268 63.200 0.136 0.000 0.861 71 S HN 0.835 nan 8.310 nan 0.000 0.456 72 G N 0.287 109.080 108.800 -0.012 0.000 2.534 72 G HA2 0.032 3.992 3.960 -0.000 0.000 0.217 72 G HA3 0.032 3.992 3.960 -0.000 0.000 0.217 72 G C 1.366 176.270 174.900 0.006 0.000 1.128 72 G CA 0.451 45.553 45.100 0.003 0.000 0.784 72 G HN 0.658 nan 8.290 nan 0.000 0.542 73 Q N -0.967 118.830 119.800 -0.005 0.000 2.164 73 Q HA 0.370 4.709 4.340 -0.000 0.000 0.226 73 Q C 0.704 176.837 176.000 0.222 0.000 0.813 73 Q CA 0.164 56.010 55.803 0.072 0.000 0.978 73 Q CB 1.842 30.593 28.738 0.023 0.000 1.149 73 Q HN 0.424 nan 8.270 nan 0.000 0.489 74 G N 0.864 109.695 108.800 0.052 0.000 2.675 74 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.686 74 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.686 74 G C -1.340 173.507 174.900 -0.089 0.000 1.215 74 G CA -0.946 44.174 45.100 0.033 0.000 0.777 74 G HN 0.129 nan 8.290 nan 0.000 0.638 75 Y N 0.342 120.657 120.300 0.024 0.000 2.342 75 Y HA 0.678 5.228 4.550 -0.000 0.000 0.334 75 Y C 0.733 176.611 175.900 -0.037 0.000 1.067 75 Y CA -0.110 57.972 58.100 -0.030 0.000 1.128 75 Y CB 1.771 40.189 38.460 -0.069 0.000 1.200 75 Y HN 0.811 nan 8.280 nan 0.000 0.464 76 Y N 0.210 120.560 120.300 0.084 0.000 2.576 76 Y HA 0.827 5.376 4.550 -0.000 0.000 0.346 76 Y C -1.766 174.160 175.900 0.044 0.000 1.018 76 Y CA -1.697 56.407 58.100 0.006 0.000 1.050 76 Y CB 0.968 39.451 38.460 0.039 0.000 1.280 76 Y HN 0.412 nan 8.280 nan 0.000 0.474 77 V N 1.671 121.691 119.914 0.176 0.000 2.769 77 V HA 0.415 4.535 4.120 -0.000 0.000 0.312 77 V C -0.758 175.446 176.094 0.183 0.000 1.061 77 V CA -0.825 61.542 62.300 0.111 0.000 0.931 77 V CB 1.813 33.647 31.823 0.017 0.000 1.010 77 V HN 0.991 nan 8.190 nan 0.000 0.433 78 E N 4.991 125.300 120.200 0.181 0.000 2.331 78 E HA 0.535 4.885 4.350 -0.000 0.000 0.272 78 E C -0.842 175.801 176.600 0.072 0.000 1.036 78 E CA -0.283 56.214 56.400 0.161 0.000 0.864 78 E CB 1.002 30.818 29.700 0.193 0.000 1.035 78 E HN 0.687 nan 8.360 nan 0.000 0.408 79 M N 1.688 121.314 119.600 0.043 0.000 2.664 79 M HA 0.330 4.809 4.480 -0.000 0.000 0.279 79 M C -0.855 175.452 176.300 0.011 0.000 1.275 79 M CA -0.946 54.351 55.300 -0.006 0.000 0.829 79 M CB 2.523 35.089 32.600 -0.056 0.000 1.727 79 M HN 0.590 nan 8.290 nan 0.000 0.459 80 T N -0.375 114.182 114.554 0.005 0.000 2.876 80 T HA 0.832 5.182 4.350 -0.000 0.000 0.289 80 T C -0.763 173.948 174.700 0.019 0.000 1.014 80 T CA -0.790 61.318 62.100 0.013 0.000 0.986 80 T CB 1.604 70.480 68.868 0.012 0.000 1.021 80 T HN 0.715 nan 8.240 nan 0.000 0.458 81 V N -0.991 118.924 119.914 0.001 0.000 2.789 81 V HA 0.992 5.112 4.120 -0.000 0.000 0.311 81 V C 0.460 176.585 176.094 0.052 0.000 1.073 81 V CA 0.110 62.396 62.300 -0.024 0.000 0.921 81 V CB 0.672 32.338 31.823 -0.261 0.000 1.009 81 V HN 2.055 nan 8.190 nan 0.000 0.426 82 G N 2.984 111.850 108.800 0.111 0.000 2.796 82 G HA2 0.122 4.082 3.960 -0.000 0.000 0.571 82 G HA3 0.122 4.082 3.960 -0.000 0.000 0.571 82 G C -0.378 174.590 174.900 0.114 0.000 1.370 82 G CA -0.271 44.934 45.100 0.176 0.000 0.856 82 G HN 1.873 nan 8.290 nan 0.000 0.538 83 S N 2.376 118.142 115.700 0.110 0.000 2.707 83 S HA 0.694 5.163 4.470 -0.000 0.000 0.303 83 S C -2.196 172.441 174.600 0.062 0.000 1.132 83 S CA -0.577 57.667 58.200 0.073 0.000 1.046 83 S CB 2.770 66.011 63.200 0.067 0.000 1.004 83 S HN 0.809 nan 8.310 nan 0.000 0.483 84 P HA 0.268 nan 4.420 nan 0.000 0.272 84 P C -2.902 174.425 177.300 0.045 0.000 1.230 84 P CA -1.561 61.561 63.100 0.037 0.000 0.788 84 P CB -0.812 30.903 31.700 0.024 0.000 0.949 85 P HA 0.091 nan 4.420 nan 0.000 0.264 85 P C -0.498 176.821 177.300 0.033 0.000 1.193 85 P CA 0.677 63.799 63.100 0.037 0.000 0.763 85 P CB 0.137 31.851 31.700 0.024 0.000 0.810 86 Q N 1.625 121.449 119.800 0.041 0.000 2.348 86 Q HA 0.293 4.632 4.340 -0.000 0.000 0.265 86 Q C -0.366 175.643 176.000 0.015 0.000 0.998 86 Q CA -0.460 55.362 55.803 0.031 0.000 0.831 86 Q CB 1.136 29.917 28.738 0.071 0.000 1.251 86 Q HN 0.357 nan 8.270 nan 0.000 0.456 87 T N 3.849 118.407 114.554 0.007 0.000 2.832 87 T HA 0.464 4.814 4.350 -0.000 0.000 0.296 87 T C -0.180 174.520 174.700 0.000 0.000 0.968 87 T CA -0.070 62.037 62.100 0.012 0.000 1.107 87 T CB 0.256 69.137 68.868 0.023 0.000 0.916 87 T HN 0.338 nan 8.240 nan 0.000 0.517 88 L N 3.288 124.518 121.223 0.012 0.000 2.434 88 L HA 0.451 4.790 4.340 -0.000 0.000 0.260 88 L C -0.174 176.724 176.870 0.046 0.000 0.983 88 L CA -1.004 53.838 54.840 0.004 0.000 0.820 88 L CB 2.326 44.383 42.059 -0.003 0.000 1.361 88 L HN 0.558 nan 8.230 nan 0.000 0.410 89 N N 2.509 121.230 118.700 0.035 0.000 2.455 89 N HA 0.547 5.287 4.740 -0.000 0.000 0.280 89 N C -1.174 174.408 175.510 0.120 0.000 1.055 89 N CA -0.551 52.548 53.050 0.083 0.000 0.961 89 N CB 1.348 39.751 38.487 -0.140 0.000 1.121 89 N HN 0.254 nan 8.380 nan 0.000 0.476 90 I N 3.017 123.681 120.570 0.158 0.000 2.436 90 I HA 0.198 4.368 4.170 -0.000 0.000 0.289 90 I C -0.210 175.889 176.117 -0.029 0.000 1.010 90 I CA -0.832 60.518 61.300 0.083 0.000 1.098 90 I CB 1.386 39.433 38.000 0.078 0.000 1.266 90 I HN 0.433 nan 8.210 nan 0.000 0.434 91 L N 7.746 128.768 121.223 -0.336 0.000 2.513 91 L HA 0.114 4.453 4.340 -0.000 0.000 0.272 91 L C -0.188 176.504 176.870 -0.296 0.000 1.187 91 L CA 0.445 54.932 54.840 -0.588 0.000 0.895 91 L CB 0.603 41.841 42.059 -1.368 0.000 1.147 91 L HN 0.341 nan 8.230 nan 0.000 0.483 92 V N 5.321 125.122 119.914 -0.188 0.000 2.405 92 V HA 0.211 4.331 4.120 -0.000 0.000 0.264 92 V C -0.242 175.762 176.094 -0.150 0.000 1.048 92 V CA -0.215 61.987 62.300 -0.163 0.000 0.966 92 V CB 0.825 32.573 31.823 -0.126 0.000 1.015 92 V HN 0.796 nan 8.190 nan 0.000 0.477 93 D N 3.309 123.625 120.400 -0.140 0.000 2.440 93 D HA 0.220 4.860 4.640 -0.000 0.000 0.252 93 D C 1.113 177.394 176.300 -0.031 0.000 1.180 93 D CA -0.216 53.741 54.000 -0.071 0.000 0.894 93 D CB 1.686 42.461 40.800 -0.042 0.000 1.111 93 D HN 0.580 nan 8.370 nan 0.000 0.544 94 T N -0.193 114.345 114.554 -0.027 0.000 3.160 94 T HA 0.124 4.474 4.350 -0.000 0.000 0.257 94 T C 1.504 176.344 174.700 0.234 0.000 1.147 94 T CA 0.331 62.467 62.100 0.059 0.000 1.064 94 T CB 0.167 68.958 68.868 -0.129 0.000 0.949 94 T HN 0.294 nan 8.240 nan 0.000 0.526 95 G N 0.780 109.683 108.800 0.171 0.000 3.189 95 G HA2 0.443 4.403 3.960 -0.000 0.000 0.225 95 G HA3 0.443 4.403 3.960 -0.000 0.000 0.225 95 G C 0.291 175.318 174.900 0.212 0.000 1.159 95 G CA 0.119 45.350 45.100 0.219 0.000 0.763 95 G HN 0.785 nan 8.290 nan 0.000 0.549 96 S N -2.007 113.787 115.700 0.156 0.000 2.688 96 S HA 0.625 5.095 4.470 -0.000 0.000 0.275 96 S C -0.110 174.539 174.600 0.082 0.000 1.175 96 S CA -0.245 58.035 58.200 0.133 0.000 0.818 96 S CB 1.693 65.083 63.200 0.317 0.000 1.157 96 S HN -0.053 nan 8.310 nan 0.000 0.482 97 S N 0.212 115.952 115.700 0.067 0.000 2.900 97 S HA 0.392 4.861 4.470 -0.000 0.000 0.253 97 S C -0.580 174.105 174.600 0.141 0.000 1.029 97 S CA -0.458 57.786 58.200 0.073 0.000 1.096 97 S CB -0.400 62.813 63.200 0.021 0.000 1.067 97 S HN 0.669 nan 8.310 nan 0.000 0.610 98 N N 1.287 120.110 118.700 0.205 0.000 2.399 98 N HA 0.478 5.217 4.740 -0.000 0.000 0.295 98 N C -1.321 174.410 175.510 0.368 0.000 1.048 98 N CA -0.452 52.770 53.050 0.287 0.000 0.886 98 N CB 1.116 39.809 38.487 0.344 0.000 1.185 98 N HN 0.295 nan 8.380 nan 0.000 0.487 99 F N 2.034 122.073 119.950 0.148 0.000 2.391 99 F HA 0.696 5.223 4.527 -0.000 0.000 0.359 99 F C -0.445 175.370 175.800 0.025 0.000 1.122 99 F CA -0.617 57.420 58.000 0.062 0.000 1.120 99 F CB 0.409 39.437 39.000 0.047 0.000 1.142 99 F HN 0.470 nan 8.300 nan 0.000 0.483 100 A N 5.651 128.334 122.820 -0.228 0.000 2.515 100 A HA 0.749 5.069 4.320 -0.000 0.000 0.298 100 A C -1.526 175.783 177.584 -0.458 0.000 1.059 100 A CA -0.516 51.216 52.037 -0.509 0.000 0.698 100 A CB 1.749 20.273 19.000 -0.793 0.000 1.289 100 A HN 1.038 nan 8.150 nan 0.000 0.404 101 V N -0.726 118.931 119.914 -0.429 0.000 2.925 101 V HA 0.919 5.039 4.120 -0.000 0.000 0.311 101 V C 0.372 176.453 176.094 -0.022 0.000 1.104 101 V CA -0.240 61.957 62.300 -0.171 0.000 0.954 101 V CB 1.248 32.919 31.823 -0.254 0.000 1.022 101 V HN 1.825 nan 8.190 nan 0.000 0.427 102 G N 1.627 110.518 108.800 0.152 0.000 2.353 102 G HA2 0.517 4.477 3.960 -0.000 0.000 0.239 102 G HA3 0.517 4.477 3.960 -0.000 0.000 0.239 102 G C 0.531 175.481 174.900 0.082 0.000 1.295 102 G CA 0.185 45.354 45.100 0.115 0.000 0.884 102 G HN 2.008 nan 8.290 nan 0.000 0.537 103 A N 1.219 124.036 122.820 -0.005 0.000 2.624 103 A HA 0.784 5.104 4.320 -0.000 0.000 0.287 103 A C 0.641 178.068 177.584 -0.262 0.000 1.087 103 A CA 0.785 52.830 52.037 0.013 0.000 0.964 103 A CB 0.121 19.123 19.000 0.002 0.000 1.231 103 A HN 1.946 nan 8.150 nan 0.000 0.551 104 A N -0.127 122.317 122.820 -0.628 0.000 2.612 104 A HA 0.737 5.056 4.320 -0.000 0.000 0.293 104 A C -3.303 173.690 177.584 -0.984 0.000 1.075 104 A CA -1.314 50.208 52.037 -0.857 0.000 0.680 104 A CB 0.392 19.186 19.000 -0.343 0.000 1.279 104 A HN 0.010 nan 8.150 nan 0.000 0.411 105 P HA 0.224 nan 4.420 nan 0.000 0.265 105 P C -0.818 176.370 177.300 -0.187 0.000 1.187 105 P CA 0.699 63.571 63.100 -0.379 0.000 0.766 105 P CB 0.173 31.777 31.700 -0.160 0.000 0.820 106 H N 3.773 122.710 119.070 -0.221 0.000 3.038 106 H HA 0.176 4.732 4.556 -0.000 0.000 0.362 106 H C -2.051 173.179 175.328 -0.164 0.000 1.167 106 H CA -1.869 54.052 56.048 -0.211 0.000 1.197 106 H CB 2.270 31.861 29.762 -0.285 0.000 1.840 106 H HN 0.213 nan 8.280 nan 0.000 0.540 107 P HA -0.112 nan 4.420 nan 0.000 0.218 107 P C 1.066 178.516 177.300 0.251 0.000 1.146 107 P CA 1.232 64.255 63.100 -0.129 0.000 0.813 107 P CB 0.001 31.518 31.700 -0.305 0.000 0.778 108 F N -1.130 118.987 119.950 0.278 0.000 2.765 108 F HA 0.197 4.724 4.527 -0.001 0.000 0.302 108 F C 1.262 177.019 175.800 -0.070 0.000 1.111 108 F CA -0.595 57.457 58.000 0.086 0.000 1.359 108 F CB 0.255 39.291 39.000 0.059 0.000 1.097 108 F HN -0.233 nan 8.300 nan 0.000 0.577 109 L N 1.119 122.391 121.223 0.081 0.000 2.317 109 L HA 0.245 4.584 4.340 -0.000 0.000 0.281 109 L C 1.025 177.920 176.870 0.042 0.000 1.024 109 L CA -0.614 54.174 54.840 -0.088 0.000 0.810 109 L CB 1.168 43.072 42.059 -0.258 0.000 1.240 109 L HN 0.166 nan 8.230 nan 0.000 0.427 110 H N 2.446 121.500 119.070 -0.026 0.000 2.672 110 H HA 0.306 4.862 4.556 -0.000 0.000 0.277 110 H C -0.215 175.104 175.328 -0.016 0.000 1.074 110 H CA -0.538 55.506 56.048 -0.007 0.000 1.173 110 H CB 0.663 30.410 29.762 -0.024 0.000 1.558 110 H HN 0.691 nan 8.280 nan 0.000 0.539 111 R N -0.169 120.183 120.500 -0.247 0.000 2.690 111 R HA 0.411 4.751 4.340 -0.000 0.000 0.269 111 R C -2.126 174.120 176.300 -0.090 0.000 1.037 111 R CA -0.944 55.020 56.100 -0.227 0.000 0.877 111 R CB 1.302 31.432 30.300 -0.283 0.000 1.255 111 R HN 0.100 nan 8.270 nan 0.000 0.467 112 Y N -1.494 118.738 120.300 -0.114 0.000 2.689 112 Y HA 0.477 5.027 4.550 -0.001 0.000 0.333 112 Y C -1.718 174.191 175.900 0.015 0.000 1.208 112 Y CA -1.696 56.358 58.100 -0.075 0.000 1.055 112 Y CB 0.576 38.978 38.460 -0.097 0.000 1.304 112 Y HN 0.594 nan 8.280 nan 0.000 0.455 113 Y N 2.890 123.250 120.300 0.100 0.000 2.496 113 Y HA 0.312 4.861 4.550 -0.000 0.000 0.334 113 Y C -0.470 175.460 175.900 0.050 0.000 1.080 113 Y CA -0.500 57.604 58.100 0.006 0.000 1.355 113 Y CB 0.752 39.190 38.460 -0.037 0.000 1.193 113 Y HN 0.685 nan 8.280 nan 0.000 0.523 114 Q N 7.308 127.017 119.800 -0.152 0.000 2.506 114 Q HA 0.272 4.611 4.340 -0.000 0.000 0.242 114 Q C 0.928 176.622 176.000 -0.510 0.000 1.060 114 Q CA -0.445 55.195 55.803 -0.271 0.000 0.826 114 Q CB 1.002 29.629 28.738 -0.186 0.000 1.169 114 Q HN 0.811 nan 8.270 nan 0.000 0.521 115 R N 1.130 121.113 120.500 -0.861 0.000 2.105 115 R HA -0.200 4.140 4.340 -0.000 0.000 0.239 115 R C 2.097 178.069 176.300 -0.548 0.000 1.135 115 R CA 1.494 56.976 56.100 -1.029 0.000 0.967 115 R CB 0.069 29.488 30.300 -1.468 0.000 0.861 115 R HN 0.584 nan 8.270 nan 0.000 0.442 116 Q N 1.115 120.700 119.800 -0.358 0.000 2.437 116 Q HA -0.125 4.215 4.340 -0.000 0.000 0.210 116 Q C 1.356 177.296 176.000 -0.100 0.000 0.972 116 Q CA 1.395 57.095 55.803 -0.173 0.000 0.903 116 Q CB 0.029 28.695 28.738 -0.121 0.000 0.967 116 Q HN 0.448 nan 8.270 nan 0.000 0.486 117 L N 0.627 121.781 121.223 -0.116 0.000 2.640 117 L HA 0.269 4.609 4.340 -0.000 0.000 0.230 117 L C 0.786 177.651 176.870 -0.009 0.000 1.123 117 L CA -0.183 54.624 54.840 -0.054 0.000 0.900 117 L CB 0.497 42.519 42.059 -0.062 0.000 1.146 117 L HN -0.008 nan 8.230 nan 0.000 0.484 118 S N -0.315 115.388 115.700 0.005 0.000 2.438 118 S HA 0.177 4.647 4.470 -0.000 0.000 0.316 118 S C 1.236 175.908 174.600 0.119 0.000 1.084 118 S CA -0.428 57.827 58.200 0.091 0.000 1.107 118 S CB 1.286 64.595 63.200 0.183 0.000 0.981 118 S HN 0.315 nan 8.310 nan 0.000 0.466 119 S N 3.088 118.845 115.700 0.094 0.000 2.447 119 S HA -0.095 4.375 4.470 -0.000 0.000 0.233 119 S C 1.397 176.057 174.600 0.099 0.000 1.006 119 S CA 1.203 59.454 58.200 0.085 0.000 0.957 119 S CB -0.756 62.478 63.200 0.057 0.000 0.773 119 S HN 0.852 nan 8.310 nan 0.000 0.507 120 T N -2.160 112.468 114.554 0.123 0.000 3.122 120 T HA 0.230 4.580 4.350 -0.000 0.000 0.250 120 T C 0.193 174.983 174.700 0.149 0.000 1.067 120 T CA -0.637 61.530 62.100 0.112 0.000 0.966 120 T CB -0.709 68.218 68.868 0.098 0.000 1.002 120 T HN 0.435 nan 8.240 nan 0.000 0.542 121 Y N 3.171 123.519 120.300 0.079 0.000 2.511 121 Y HA 0.401 4.951 4.550 -0.000 0.000 0.332 121 Y C 0.079 176.016 175.900 0.063 0.000 1.177 121 Y CA -1.094 57.062 58.100 0.094 0.000 1.422 121 Y CB 0.407 38.902 38.460 0.058 0.000 1.271 121 Y HN 0.051 nan 8.280 nan 0.000 0.550 122 R N 4.799 124.874 120.500 -0.709 0.000 2.476 122 R HA 0.173 4.513 4.340 -0.000 0.000 0.305 122 R C -1.567 174.221 176.300 -0.854 0.000 0.965 122 R CA -1.022 54.699 56.100 -0.631 0.000 0.867 122 R CB 1.195 31.350 30.300 -0.242 0.000 1.176 122 R HN 0.647 nan 8.270 nan 0.000 0.447 123 D N 3.359 123.324 120.400 -0.726 0.000 2.317 123 D HA 0.081 4.721 4.640 -0.000 0.000 0.252 123 D C 0.639 176.868 176.300 -0.119 0.000 1.174 123 D CA -0.158 53.647 54.000 -0.325 0.000 0.866 123 D CB 1.163 41.919 40.800 -0.073 0.000 1.127 123 D HN 0.484 nan 8.370 nan 0.000 0.467 124 L N 3.529 124.731 121.223 -0.034 0.000 2.591 124 L HA 0.181 4.520 4.340 -0.000 0.000 0.228 124 L C 0.904 177.787 176.870 0.022 0.000 1.133 124 L CA -0.095 54.744 54.840 -0.001 0.000 0.880 124 L CB -0.174 41.901 42.059 0.027 0.000 1.033 124 L HN 0.490 nan 8.230 nan 0.000 0.450 125 R N 0.766 121.287 120.500 0.035 0.000 3.333 125 R HA -0.209 4.131 4.340 -0.000 0.000 0.256 125 R C -0.054 176.272 176.300 0.044 0.000 1.010 125 R CA 0.694 56.818 56.100 0.041 0.000 0.680 125 R CB -1.561 28.754 30.300 0.025 0.000 1.102 125 R HN 0.276 nan 8.270 nan 0.000 0.440 126 K N -0.306 120.128 120.400 0.058 0.000 2.523 126 K HA 0.499 4.818 4.320 -0.000 0.000 0.257 126 K C -0.149 176.498 176.600 0.078 0.000 0.932 126 K CA -0.183 56.139 56.287 0.059 0.000 0.812 126 K CB 1.865 34.398 32.500 0.054 0.000 1.326 126 K HN 0.132 nan 8.250 nan 0.000 0.433 127 G N 1.022 109.867 108.800 0.075 0.000 2.504 127 G HA2 0.568 4.528 3.960 -0.000 0.000 0.288 127 G HA3 0.568 4.528 3.960 -0.000 0.000 0.288 127 G C -1.300 173.669 174.900 0.117 0.000 1.182 127 G CA -0.528 44.631 45.100 0.097 0.000 0.894 127 G HN 0.426 nan 8.290 nan 0.000 0.521 128 V N 0.460 120.473 119.914 0.166 0.000 2.851 128 V HA 0.672 4.791 4.120 -0.000 0.000 0.307 128 V C -2.129 174.080 176.094 0.191 0.000 1.129 128 V CA -0.955 61.447 62.300 0.169 0.000 0.932 128 V CB 1.817 33.772 31.823 0.220 0.000 1.024 128 V HN 0.864 nan 8.190 nan 0.000 0.426 129 Y N 5.724 125.954 120.300 -0.117 0.000 2.361 129 Y HA 0.801 5.351 4.550 -0.000 0.000 0.337 129 Y C -1.282 174.307 175.900 -0.517 0.000 0.965 129 Y CA -0.933 57.010 58.100 -0.261 0.000 1.091 129 Y CB 2.190 40.556 38.460 -0.155 0.000 1.182 129 Y HN 0.466 nan 8.280 nan 0.000 0.450 130 V N 9.240 128.294 119.914 -1.433 0.000 2.380 130 V HA 0.435 4.555 4.120 -0.000 0.000 0.286 130 V C -2.552 172.612 176.094 -1.550 0.000 1.015 130 V CA -1.557 59.801 62.300 -1.571 0.000 0.834 130 V CB 1.686 32.395 31.823 -1.856 0.000 1.009 130 V HN 0.677 nan 8.190 nan 0.000 0.428 131 P HA 0.443 nan 4.420 nan 0.000 0.301 131 P C -1.236 175.718 177.300 -0.578 0.000 1.338 131 P CA -0.357 62.296 63.100 -0.745 0.000 0.834 131 P CB 1.290 32.678 31.700 -0.521 0.000 0.967 132 Y N 0.575 120.743 120.300 -0.221 0.000 2.453 132 Y HA 0.186 4.735 4.550 -0.000 0.000 0.344 132 Y C 2.510 178.381 175.900 -0.048 0.000 1.323 132 Y CA -0.018 58.023 58.100 -0.098 0.000 1.526 132 Y CB -0.246 38.212 38.460 -0.003 0.000 1.603 132 Y HN 0.221 nan 8.280 nan 0.000 0.563 133 T N 0.062 114.720 114.554 0.173 0.000 2.833 133 T HA -0.138 4.212 4.350 -0.000 0.000 0.269 133 T C -0.093 174.654 174.700 0.078 0.000 1.054 133 T CA 1.486 63.634 62.100 0.079 0.000 1.135 133 T CB -0.308 68.591 68.868 0.053 0.000 0.869 133 T HN 0.511 nan 8.240 nan 0.000 0.466 134 Q N -0.462 119.410 119.800 0.120 0.000 2.284 134 Q HA 0.551 4.891 4.340 -0.000 0.000 0.269 134 Q C -0.439 175.659 176.000 0.164 0.000 1.026 134 Q CA -0.339 55.528 55.803 0.107 0.000 0.831 134 Q CB 1.543 30.326 28.738 0.076 0.000 1.322 134 Q HN 0.222 nan 8.270 nan 0.000 0.419 135 G N 1.477 110.378 108.800 0.168 0.000 2.690 135 G HA2 0.220 4.179 3.960 -0.000 0.000 0.686 135 G HA3 0.220 4.179 3.960 -0.000 0.000 0.686 135 G C -1.373 173.691 174.900 0.274 0.000 1.277 135 G CA -0.368 44.874 45.100 0.237 0.000 0.799 135 G HN 1.244 nan 8.290 nan 0.000 0.613 136 K N -0.524 120.021 120.400 0.242 0.000 2.642 136 K HA 0.710 5.029 4.320 -0.000 0.000 0.290 136 K C -0.813 175.807 176.600 0.034 0.000 1.006 136 K CA -0.934 55.372 56.287 0.032 0.000 0.869 136 K CB 1.481 33.947 32.500 -0.057 0.000 1.499 136 K HN 1.713 nan 8.250 nan 0.000 0.403 137 W N 0.444 121.659 121.300 -0.142 0.000 3.075 137 W HA 0.649 5.308 4.660 -0.000 0.000 0.334 137 W C -1.622 174.890 176.519 -0.012 0.000 1.243 137 W CA -0.695 56.561 57.345 -0.148 0.000 1.170 137 W CB 1.342 30.533 29.460 -0.448 0.000 1.452 137 W HN 0.787 nan 8.180 nan 0.000 0.572 138 E N 0.710 121.219 120.200 0.516 0.000 2.266 138 E HA 0.687 5.037 4.350 -0.000 0.000 0.268 138 E C -0.401 176.465 176.600 0.444 0.000 0.879 138 E CA -0.344 56.322 56.400 0.444 0.000 0.762 138 E CB 2.221 32.075 29.700 0.257 0.000 1.199 138 E HN 0.811 nan 8.360 nan 0.000 0.422 139 G N 2.202 111.250 108.800 0.413 0.000 2.749 139 G HA2 0.464 4.424 3.960 -0.000 0.000 0.300 139 G HA3 0.464 4.424 3.960 -0.000 0.000 0.300 139 G C -1.291 173.715 174.900 0.178 0.000 1.352 139 G CA -0.727 44.512 45.100 0.232 0.000 0.789 139 G HN 0.479 nan 8.290 nan 0.000 0.509 140 E N -0.089 120.182 120.200 0.118 0.000 2.199 140 E HA 0.447 4.797 4.350 -0.000 0.000 0.265 140 E C -0.627 176.053 176.600 0.133 0.000 0.882 140 E CA -0.522 55.948 56.400 0.117 0.000 0.759 140 E CB 2.659 32.415 29.700 0.093 0.000 1.148 140 E HN 0.246 nan 8.360 nan 0.000 0.412 141 L N 2.102 123.406 121.223 0.135 0.000 2.395 141 L HA 0.654 4.994 4.340 -0.000 0.000 0.269 141 L C 0.687 177.643 176.870 0.144 0.000 1.133 141 L CA -0.020 54.901 54.840 0.135 0.000 0.812 141 L CB 0.950 43.078 42.059 0.114 0.000 1.125 141 L HN 0.714 nan 8.230 nan 0.000 0.452 142 G N 0.388 109.280 108.800 0.153 0.000 2.548 142 G HA2 0.575 4.535 3.960 -0.000 0.000 0.301 142 G HA3 0.575 4.535 3.960 -0.000 0.000 0.301 142 G C -1.268 173.702 174.900 0.116 0.000 1.349 142 G CA -0.057 45.113 45.100 0.117 0.000 0.792 142 G HN 0.590 nan 8.290 nan 0.000 0.481 143 T N -2.122 112.468 114.554 0.060 0.000 2.901 143 T HA 0.794 5.144 4.350 -0.000 0.000 0.293 143 T C -1.488 173.297 174.700 0.143 0.000 1.084 143 T CA -0.597 61.564 62.100 0.102 0.000 1.008 143 T CB 2.966 71.866 68.868 0.054 0.000 1.170 143 T HN 0.698 nan 8.240 nan 0.000 0.509 144 D N -0.366 120.132 120.400 0.164 0.000 2.725 144 D HA 0.320 4.960 4.640 -0.000 0.000 0.292 144 D C -1.136 175.251 176.300 0.145 0.000 1.288 144 D CA -0.617 53.492 54.000 0.182 0.000 0.784 144 D CB 1.735 42.700 40.800 0.276 0.000 1.308 144 D HN 0.687 nan 8.370 nan 0.000 0.429 145 L N 1.066 122.365 121.223 0.127 0.000 2.331 145 L HA 0.535 4.875 4.340 -0.000 0.000 0.278 145 L C -0.172 176.766 176.870 0.113 0.000 1.106 145 L CA -0.627 54.275 54.840 0.103 0.000 0.824 145 L CB 1.262 43.367 42.059 0.078 0.000 1.142 145 L HN 0.079 nan 8.230 nan 0.000 0.443 146 V N 2.064 122.056 119.914 0.131 0.000 2.735 146 V HA 0.578 4.698 4.120 -0.000 0.000 0.310 146 V C -0.270 175.890 176.094 0.110 0.000 1.061 146 V CA -0.430 61.953 62.300 0.138 0.000 0.913 146 V CB 2.127 34.091 31.823 0.234 0.000 1.005 146 V HN 0.851 nan 8.190 nan 0.000 0.428 147 S N 3.486 119.221 115.700 0.059 0.000 2.627 147 S HA 0.748 5.217 4.470 -0.000 0.000 0.283 147 S C -0.857 173.745 174.600 0.004 0.000 1.127 147 S CA -0.603 57.621 58.200 0.040 0.000 0.863 147 S CB 2.048 65.261 63.200 0.021 0.000 1.121 147 S HN 0.553 nan 8.310 nan 0.000 0.479 148 I N 2.408 122.980 120.570 0.005 0.000 2.466 148 I HA 0.278 4.448 4.170 -0.000 0.000 0.279 148 I C -2.081 174.016 176.117 -0.033 0.000 1.033 148 I CA -2.184 59.107 61.300 -0.014 0.000 1.123 148 I CB 1.893 39.896 38.000 0.005 0.000 1.237 148 I HN 0.383 nan 8.210 nan 0.000 0.460 149 P HA -0.197 nan 4.420 nan 0.000 0.217 149 P C 0.469 177.553 177.300 -0.361 0.000 1.158 149 P CA 1.602 64.556 63.100 -0.244 0.000 0.887 149 P CB 0.050 31.558 31.700 -0.321 0.000 0.792 150 H N -1.162 117.931 119.070 0.039 0.000 2.452 150 H HA 0.541 5.096 4.556 -0.000 0.000 0.240 150 H C 0.928 176.286 175.328 0.050 0.000 1.498 150 H CA 0.048 56.123 56.048 0.045 0.000 1.142 150 H CB -0.112 29.675 29.762 0.041 0.000 1.599 150 H HN 0.120 nan 8.280 nan 0.000 0.527 151 G N 0.705 109.561 108.800 0.094 0.000 2.947 151 G HA2 0.353 4.313 3.960 -0.000 0.000 0.293 151 G HA3 0.353 4.313 3.960 -0.000 0.000 0.293 151 G C -2.775 172.177 174.900 0.086 0.000 1.243 151 G CA -1.284 43.871 45.100 0.093 0.000 0.802 151 G HN -0.030 nan 8.290 nan 0.000 0.560 152 P HA 0.164 nan 4.420 nan 0.000 0.269 152 P C -0.472 176.859 177.300 0.051 0.000 1.209 152 P CA -0.208 62.938 63.100 0.076 0.000 0.776 152 P CB 0.543 32.276 31.700 0.055 0.000 0.876 153 N N 2.013 120.743 118.700 0.050 0.000 3.178 153 N HA 0.207 4.947 4.740 -0.000 0.000 0.300 153 N C -0.761 174.764 175.510 0.026 0.000 1.242 153 N CA -0.186 52.884 53.050 0.033 0.000 1.192 153 N CB -0.785 37.722 38.487 0.035 0.000 1.463 153 N HN 0.158 nan 8.380 nan 0.000 0.539 154 V N -1.996 117.929 119.914 0.018 0.000 3.160 154 V HA 0.733 4.853 4.120 -0.000 0.000 0.310 154 V C -0.200 175.899 176.094 0.008 0.000 1.181 154 V CA -0.801 61.503 62.300 0.006 0.000 1.047 154 V CB 1.847 33.661 31.823 -0.015 0.000 1.068 154 V HN 0.085 nan 8.190 nan 0.000 0.441 155 T N 1.461 116.016 114.554 0.001 0.000 2.881 155 T HA 0.728 5.078 4.350 -0.000 0.000 0.290 155 T C -0.787 173.910 174.700 -0.004 0.000 1.000 155 T CA -0.368 61.740 62.100 0.015 0.000 0.978 155 T CB 1.574 70.454 68.868 0.020 0.000 0.997 155 T HN 0.804 nan 8.240 nan 0.000 0.443 156 V N 3.027 122.948 119.914 0.011 0.000 2.715 156 V HA 0.575 4.694 4.120 -0.000 0.000 0.310 156 V C 0.112 176.221 176.094 0.026 0.000 1.054 156 V CA -1.158 61.124 62.300 -0.031 0.000 0.928 156 V CB 2.032 33.774 31.823 -0.135 0.000 1.007 156 V HN 0.736 nan 8.190 nan 0.000 0.437 157 R N 2.593 123.095 120.500 0.003 0.000 2.207 157 R HA 0.724 5.063 4.340 -0.000 0.000 0.334 157 R C -0.431 175.901 176.300 0.052 0.000 1.013 157 R CA 0.009 56.135 56.100 0.043 0.000 0.858 157 R CB 0.854 31.169 30.300 0.025 0.000 1.094 157 R HN 0.935 nan 8.270 nan 0.000 0.457 158 A N 3.996 126.898 122.820 0.136 0.000 2.430 158 A HA 0.458 4.778 4.320 -0.000 0.000 0.300 158 A C -1.056 176.664 177.584 0.227 0.000 1.124 158 A CA -1.073 51.079 52.037 0.192 0.000 0.766 158 A CB 1.324 20.545 19.000 0.367 0.000 1.328 158 A HN 0.767 nan 8.150 nan 0.000 0.424 159 N N 0.360 119.197 118.700 0.229 0.000 2.520 159 N HA 0.443 5.183 4.740 -0.000 0.000 0.273 159 N C -0.962 174.700 175.510 0.254 0.000 1.155 159 N CA 0.532 53.703 53.050 0.202 0.000 0.967 159 N CB 0.750 39.340 38.487 0.173 0.000 1.092 159 N HN 0.511 nan 8.380 nan 0.000 0.457 160 I N 0.846 121.500 120.570 0.139 0.000 2.534 160 I HA 0.319 4.489 4.170 -0.000 0.000 0.288 160 I C -0.375 175.733 176.117 -0.014 0.000 1.077 160 I CA -1.008 60.265 61.300 -0.045 0.000 1.051 160 I CB 1.974 39.880 38.000 -0.155 0.000 1.234 160 I HN 0.364 nan 8.210 nan 0.000 0.425 161 A N 4.967 127.719 122.820 -0.114 0.000 2.269 161 A HA 0.769 5.089 4.320 -0.000 0.000 0.302 161 A C 0.208 177.665 177.584 -0.210 0.000 1.266 161 A CA -0.431 51.552 52.037 -0.090 0.000 0.894 161 A CB 0.559 19.513 19.000 -0.077 0.000 1.147 161 A HN 0.801 nan 8.150 nan 0.000 0.537 162 A N 4.046 126.840 122.820 -0.045 0.000 2.343 162 A HA 0.529 4.849 4.320 -0.000 0.000 0.305 162 A C 0.116 177.643 177.584 -0.094 0.000 1.308 162 A CA -0.320 51.708 52.037 -0.015 0.000 0.949 162 A CB -0.467 18.567 19.000 0.056 0.000 1.148 162 A HN 0.774 nan 8.150 nan 0.000 0.545 163 I N 3.440 123.895 120.570 -0.191 0.000 2.517 163 I HA 0.031 4.201 4.170 -0.000 0.000 0.285 163 I C 1.573 177.683 176.117 -0.011 0.000 1.106 163 I CA 0.432 61.634 61.300 -0.164 0.000 1.402 163 I CB 0.956 38.803 38.000 -0.257 0.000 1.399 163 I HN 0.846 nan 8.210 nan 0.000 0.535 164 T N 1.160 115.739 114.554 0.042 0.000 2.990 164 T HA 0.284 4.633 4.350 -0.000 0.000 0.249 164 T C 0.496 175.242 174.700 0.075 0.000 1.039 164 T CA -0.101 62.018 62.100 0.032 0.000 1.036 164 T CB 0.286 69.169 68.868 0.025 0.000 0.994 164 T HN 0.550 nan 8.240 nan 0.000 0.489 165 E N 0.990 121.272 120.200 0.136 0.000 2.331 165 E HA 0.611 4.961 4.350 -0.000 0.000 0.275 165 E C -1.394 175.341 176.600 0.226 0.000 0.895 165 E CA -0.845 55.651 56.400 0.159 0.000 0.753 165 E CB 2.448 32.222 29.700 0.124 0.000 1.216 165 E HN 0.395 nan 8.360 nan 0.000 0.434 166 S N 1.210 117.056 115.700 0.243 0.000 2.570 166 S HA 0.580 5.050 4.470 -0.000 0.000 0.270 166 S C -1.627 173.115 174.600 0.238 0.000 1.149 166 S CA -1.002 57.350 58.200 0.254 0.000 0.837 166 S CB 2.202 65.549 63.200 0.244 0.000 1.124 166 S HN 0.441 nan 8.310 nan 0.000 0.465 167 D N 0.623 121.158 120.400 0.225 0.000 2.476 167 D HA 0.339 4.978 4.640 -0.000 0.000 0.251 167 D C -0.753 175.674 176.300 0.211 0.000 1.291 167 D CA -0.332 53.784 54.000 0.193 0.000 0.939 167 D CB 0.693 41.586 40.800 0.155 0.000 1.221 167 D HN 0.738 nan 8.370 nan 0.000 0.567 168 K N 2.235 122.761 120.400 0.210 0.000 3.071 168 K HA -0.246 4.074 4.320 -0.000 0.000 0.265 168 K C 0.135 176.866 176.600 0.218 0.000 1.060 168 K CA 0.499 56.906 56.287 0.200 0.000 0.767 168 K CB -1.287 31.308 32.500 0.159 0.000 1.241 168 K HN 0.424 nan 8.250 nan 0.000 0.486 169 F N 0.104 120.068 119.950 0.023 0.000 2.387 169 F HA 0.268 4.794 4.527 -0.000 0.000 0.278 169 F C 0.673 176.394 175.800 -0.131 0.000 1.010 169 F CA 0.028 57.974 58.000 -0.089 0.000 1.236 169 F CB 0.269 39.136 39.000 -0.221 0.000 1.137 169 F HN -0.045 nan 8.300 nan 0.000 0.604 170 F N 2.045 121.943 119.950 -0.087 0.000 2.506 170 F HA 0.267 4.794 4.527 -0.000 0.000 0.351 170 F C 0.072 175.774 175.800 -0.163 0.000 1.136 170 F CA -0.036 57.731 58.000 -0.389 0.000 1.298 170 F CB 0.264 39.014 39.000 -0.417 0.000 1.145 170 F HN -0.247 nan 8.300 nan 0.000 0.593 171 I N 2.303 122.693 120.570 -0.300 0.000 2.406 171 I HA 0.134 4.304 4.170 -0.000 0.000 0.290 171 I C -0.080 175.733 176.117 -0.507 0.000 0.999 171 I CA -0.637 60.484 61.300 -0.299 0.000 1.124 171 I CB 1.485 39.286 38.000 -0.332 0.000 1.289 171 I HN 0.593 nan 8.210 nan 0.000 0.441 172 N N 4.748 122.909 118.700 -0.899 0.000 2.440 172 N HA 0.054 4.794 4.740 -0.000 0.000 0.265 172 N C 1.033 176.233 175.510 -0.517 0.000 1.239 172 N CA 1.058 53.452 53.050 -1.094 0.000 0.909 172 N CB 0.456 38.127 38.487 -1.359 0.000 1.066 172 N HN 1.002 nan 8.380 nan 0.000 0.474 173 G N 1.777 110.354 108.800 -0.372 0.000 2.176 173 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.253 173 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.253 173 G C 0.931 175.702 174.900 -0.215 0.000 0.979 173 G CA 0.568 45.526 45.100 -0.237 0.000 0.641 173 G HN 0.757 nan 8.290 nan 0.000 0.530 174 S N 0.127 115.627 115.700 -0.332 0.000 2.423 174 S HA -0.014 4.456 4.470 -0.000 0.000 0.231 174 S C 1.434 175.873 174.600 -0.269 0.000 1.014 174 S CA 1.448 59.451 58.200 -0.328 0.000 0.965 174 S CB -0.227 62.513 63.200 -0.768 0.000 0.785 174 S HN 1.615 nan 8.310 nan 0.000 0.495 175 N N 0.200 118.704 118.700 -0.328 0.000 2.909 175 N HA -0.116 4.624 4.740 -0.000 0.000 0.242 175 N C -0.379 174.840 175.510 -0.485 0.000 0.975 175 N CA 1.503 54.379 53.050 -0.291 0.000 0.921 175 N CB -1.810 36.579 38.487 -0.162 0.000 1.112 175 N HN 0.885 nan 8.380 nan 0.000 0.581 176 W N -0.536 120.485 121.300 -0.464 0.000 2.639 176 W HA 0.694 5.354 4.660 0.000 0.000 0.347 176 W C 0.208 176.616 176.519 -0.185 0.000 1.067 176 W CA -0.608 56.489 57.345 -0.414 0.000 1.218 176 W CB 0.500 29.764 29.460 -0.326 0.000 1.393 176 W HN -0.044 nan 8.180 nan 0.000 0.557 177 E N 0.959 121.305 120.200 0.243 0.000 2.601 177 E HA 0.348 4.698 4.350 -0.000 0.000 0.219 177 E C 0.533 177.374 176.600 0.401 0.000 0.964 177 E CA -0.023 56.470 56.400 0.155 0.000 1.050 177 E CB 1.459 31.127 29.700 -0.052 0.000 1.068 177 E HN 0.632 nan 8.360 nan 0.000 0.496 178 G N 0.197 109.303 108.800 0.509 0.000 2.606 178 G HA2 0.615 4.574 3.960 -0.000 0.000 0.300 178 G HA3 0.615 4.574 3.960 -0.000 0.000 0.300 178 G C -1.820 173.198 174.900 0.196 0.000 1.360 178 G CA -0.684 44.628 45.100 0.353 0.000 0.783 178 G HN 0.059 nan 8.290 nan 0.000 0.484 179 I N -0.443 120.219 120.570 0.155 0.000 2.686 179 I HA 0.655 4.825 4.170 -0.000 0.000 0.295 179 I C -1.622 174.613 176.117 0.198 0.000 1.114 179 I CA -1.215 60.123 61.300 0.064 0.000 1.038 179 I CB 2.179 40.300 38.000 0.201 0.000 1.238 179 I HN 0.449 nan 8.210 nan 0.000 0.420 180 L N 7.681 128.940 121.223 0.060 0.000 2.313 180 L HA 0.616 4.955 4.340 -0.000 0.000 0.273 180 L C 0.000 176.872 176.870 0.003 0.000 1.028 180 L CA -0.085 54.763 54.840 0.013 0.000 0.871 180 L CB 0.898 42.818 42.059 -0.231 0.000 1.242 180 L HN 0.626 nan 8.230 nan 0.000 0.434 181 G N 5.041 113.912 108.800 0.118 0.000 2.372 181 G HA2 0.342 4.302 3.960 -0.000 0.000 0.286 181 G HA3 0.342 4.302 3.960 -0.000 0.000 0.286 181 G C 0.511 175.441 174.900 0.049 0.000 1.153 181 G CA -0.362 44.801 45.100 0.106 0.000 0.985 181 G HN 0.732 nan 8.290 nan 0.000 0.429 182 L N 1.959 123.171 121.223 -0.018 0.000 2.592 182 L HA 0.237 4.577 4.340 -0.000 0.000 0.227 182 L C 1.928 178.816 176.870 0.030 0.000 1.127 182 L CA -0.113 54.686 54.840 -0.067 0.000 0.884 182 L CB -0.118 41.730 42.059 -0.353 0.000 1.065 182 L HN 0.581 nan 8.230 nan 0.000 0.457 183 A N -0.873 121.940 122.820 -0.012 0.000 2.275 183 A HA 0.395 4.715 4.320 -0.000 0.000 0.282 183 A C -0.603 176.789 177.584 -0.320 0.000 1.275 183 A CA -0.197 51.665 52.037 -0.292 0.000 0.842 183 A CB 0.013 18.903 19.000 -0.182 0.000 1.280 183 A HN 0.089 nan 8.150 nan 0.000 0.508 184 Y N -1.617 118.584 120.300 -0.166 0.000 2.298 184 Y HA 0.408 4.958 4.550 -0.000 0.000 0.329 184 Y C 1.683 177.570 175.900 -0.022 0.000 1.293 184 Y CA 0.236 58.303 58.100 -0.055 0.000 1.388 184 Y CB 0.704 39.136 38.460 -0.047 0.000 1.309 184 Y HN 0.660 nan 8.280 nan 0.000 0.544 185 A N 0.526 123.464 122.820 0.196 0.000 1.986 185 A HA -0.245 4.075 4.320 -0.000 0.000 0.220 185 A C 2.005 179.637 177.584 0.081 0.000 1.171 185 A CA 1.946 54.050 52.037 0.113 0.000 0.640 185 A CB -0.779 18.283 19.000 0.104 0.000 0.811 185 A HN 0.960 nan 8.150 nan 0.000 0.451 186 E N 0.015 120.275 120.200 0.099 0.000 2.171 186 E HA -0.199 4.151 4.350 -0.000 0.000 0.197 186 E C 1.444 178.078 176.600 0.056 0.000 0.997 186 E CA 1.564 58.010 56.400 0.077 0.000 0.810 186 E CB -0.239 29.524 29.700 0.105 0.000 0.738 186 E HN 0.859 nan 8.360 nan 0.000 0.467 187 I N -2.667 117.906 120.570 0.004 0.000 3.941 187 I HA 0.397 4.567 4.170 -0.000 0.000 0.335 187 I C 0.454 176.520 176.117 -0.084 0.000 1.402 187 I CA -0.628 60.617 61.300 -0.092 0.000 1.112 187 I CB 0.507 38.307 38.000 -0.333 0.000 1.043 187 I HN -0.121 nan 8.210 nan 0.000 0.395 188 A N 1.817 124.622 122.820 -0.024 0.000 2.351 188 A HA 0.639 4.959 4.320 -0.000 0.000 0.257 188 A C 0.087 177.653 177.584 -0.029 0.000 1.087 188 A CA -0.339 51.694 52.037 -0.008 0.000 0.798 188 A CB 0.468 19.494 19.000 0.042 0.000 1.033 188 A HN 0.330 nan 8.150 nan 0.000 0.488 189 R N 1.629 122.102 120.500 -0.045 0.000 2.664 189 R HA 0.392 4.732 4.340 -0.000 0.000 0.286 189 R C -2.083 174.220 176.300 0.005 0.000 0.967 189 R CA -2.378 53.684 56.100 -0.064 0.000 0.933 189 R CB 1.041 31.233 30.300 -0.180 0.000 1.146 189 R HN 0.546 nan 8.270 nan 0.000 0.468 190 P HA -0.091 nan 4.420 nan 0.000 0.225 190 P C -0.579 176.722 177.300 0.001 0.000 1.156 190 P CA 1.091 64.193 63.100 0.004 0.000 0.787 190 P CB 0.475 32.192 31.700 0.027 0.000 0.802 191 D N -2.160 118.247 120.400 0.012 0.000 2.713 191 D HA 0.057 4.697 4.640 -0.000 0.000 0.306 191 D C -0.142 176.171 176.300 0.022 0.000 1.299 191 D CA -0.625 53.383 54.000 0.013 0.000 0.823 191 D CB -0.444 40.365 40.800 0.016 0.000 1.353 191 D HN -0.299 nan 8.370 nan 0.000 0.447 192 D N -0.827 119.587 120.400 0.024 0.000 2.392 192 D HA -0.097 4.543 4.640 -0.000 0.000 0.228 192 D C 1.223 177.545 176.300 0.037 0.000 1.003 192 D CA 0.894 54.914 54.000 0.033 0.000 0.917 192 D CB -0.433 40.386 40.800 0.031 0.000 0.890 192 D HN 0.295 nan 8.370 nan 0.000 0.532 193 S N -0.728 114.992 115.700 0.033 0.000 2.527 193 S HA 0.009 4.479 4.470 -0.000 0.000 0.222 193 S C 0.804 175.429 174.600 0.042 0.000 0.985 193 S CA -0.590 57.630 58.200 0.033 0.000 0.921 193 S CB -0.401 62.815 63.200 0.027 0.000 0.772 193 S HN 0.211 nan 8.310 nan 0.000 0.529 194 L N 3.347 124.601 121.223 0.051 0.000 2.356 194 L HA 0.385 4.725 4.340 -0.000 0.000 0.282 194 L C 0.172 177.089 176.870 0.078 0.000 1.132 194 L CA -0.280 54.601 54.840 0.068 0.000 0.923 194 L CB 0.018 42.124 42.059 0.079 0.000 1.278 194 L HN 0.275 nan 8.230 nan 0.000 0.436 195 E N 6.177 126.420 120.200 0.071 0.000 2.585 195 E HA 0.039 4.389 4.350 -0.000 0.000 0.252 195 E C -2.110 174.548 176.600 0.096 0.000 0.981 195 E CA -1.268 55.174 56.400 0.070 0.000 0.943 195 E CB 0.526 30.252 29.700 0.043 0.000 0.923 195 E HN 0.432 nan 8.360 nan 0.000 0.486 196 P HA -0.045 nan 4.420 nan 0.000 0.272 196 P C -0.022 177.357 177.300 0.132 0.000 1.230 196 P CA -0.184 63.001 63.100 0.143 0.000 0.788 196 P CB 0.381 32.156 31.700 0.124 0.000 0.949 197 F N 1.778 121.750 119.950 0.037 0.000 2.065 197 F HA -0.243 4.284 4.527 -0.000 0.000 0.298 197 F C 1.978 177.739 175.800 -0.065 0.000 1.112 197 F CA 1.591 59.555 58.000 -0.060 0.000 1.212 197 F CB -0.781 38.074 39.000 -0.241 0.000 0.975 197 F HN 0.215 nan 8.300 nan 0.000 0.476 198 F N 1.267 121.132 119.950 -0.142 0.000 2.216 198 F HA -0.171 4.355 4.527 -0.000 0.000 0.300 198 F C 1.981 177.660 175.800 -0.202 0.000 1.085 198 F CA 2.102 59.973 58.000 -0.215 0.000 1.326 198 F CB -0.641 38.329 39.000 -0.050 0.000 1.027 198 F HN 0.029 nan 8.300 nan 0.000 0.497 199 D N -1.097 119.307 120.400 0.007 0.000 2.117 199 D HA -0.159 4.480 4.640 -0.000 0.000 0.198 199 D C 2.369 178.578 176.300 -0.152 0.000 0.982 199 D CA 1.606 55.601 54.000 -0.008 0.000 0.828 199 D CB -0.161 40.673 40.800 0.057 0.000 0.967 199 D HN 0.138 nan 8.370 nan 0.000 0.464 200 S N 0.185 115.743 115.700 -0.237 0.000 2.368 200 S HA -0.109 4.361 4.470 -0.000 0.000 0.224 200 S C 1.773 176.138 174.600 -0.392 0.000 1.029 200 S CA 0.308 58.347 58.200 -0.268 0.000 0.988 200 S CB -0.262 62.785 63.200 -0.255 0.000 0.838 200 S HN 0.183 nan 8.310 nan 0.000 0.462 201 L N 2.078 122.907 121.223 -0.658 0.000 1.989 201 L HA -0.074 4.266 4.340 -0.000 0.000 0.211 201 L C 2.186 178.772 176.870 -0.474 0.000 1.071 201 L CA 1.763 56.189 54.840 -0.690 0.000 0.749 201 L CB -0.782 40.657 42.059 -1.034 0.000 0.890 201 L HN 0.140 nan 8.230 nan 0.000 0.431 202 V N -0.171 119.470 119.914 -0.455 0.000 2.358 202 V HA -0.276 3.844 4.120 -0.000 0.000 0.246 202 V C 2.643 178.630 176.094 -0.178 0.000 1.047 202 V CA 2.063 64.206 62.300 -0.262 0.000 1.035 202 V CB -0.735 31.008 31.823 -0.134 0.000 0.658 202 V HN 0.544 nan 8.190 nan 0.000 0.452 203 K N -0.165 120.136 120.400 -0.164 0.000 2.097 203 K HA -0.188 4.132 4.320 -0.000 0.000 0.205 203 K C 2.085 178.595 176.600 -0.150 0.000 1.050 203 K CA 1.516 57.729 56.287 -0.124 0.000 0.938 203 K CB -0.028 32.416 32.500 -0.093 0.000 0.718 203 K HN 0.516 nan 8.250 nan 0.000 0.442 204 Q N -0.044 119.648 119.800 -0.179 0.000 2.424 204 Q HA 0.007 4.346 4.340 -0.000 0.000 0.204 204 Q C 0.370 176.248 176.000 -0.202 0.000 0.933 204 Q CA 0.779 56.479 55.803 -0.170 0.000 0.929 204 Q CB 0.949 29.596 28.738 -0.151 0.000 1.037 204 Q HN 0.379 nan 8.270 nan 0.000 0.511 205 T N -4.200 110.214 114.554 -0.234 0.000 2.742 205 T HA 0.282 4.632 4.350 -0.000 0.000 0.282 205 T C -0.103 174.421 174.700 -0.293 0.000 1.025 205 T CA -0.782 61.175 62.100 -0.238 0.000 1.020 205 T CB 0.942 69.725 68.868 -0.141 0.000 1.317 205 T HN 0.042 nan 8.240 nan 0.000 0.538 206 H N -0.905 118.145 119.070 -0.034 0.000 2.517 206 H HA 0.469 5.025 4.556 -0.000 0.000 0.282 206 H C 0.269 175.595 175.328 -0.002 0.000 1.023 206 H CA -0.251 55.790 56.048 -0.013 0.000 1.169 206 H CB -0.017 29.746 29.762 0.002 0.000 1.454 206 H HN 0.258 nan 8.280 nan 0.000 0.556 207 V N 3.116 123.054 119.914 0.039 0.000 2.540 207 V HA 0.012 4.132 4.120 -0.000 0.000 0.297 207 V C -1.754 174.373 176.094 0.055 0.000 1.024 207 V CA -1.409 60.913 62.300 0.036 0.000 1.105 207 V CB 0.595 32.387 31.823 -0.052 0.000 0.938 207 V HN 0.218 nan 8.190 nan 0.000 0.482 208 P HA 0.009 nan 4.420 nan 0.000 0.267 208 P C -0.042 177.369 177.300 0.185 0.000 1.200 208 P CA -0.089 63.090 63.100 0.131 0.000 0.772 208 P CB 0.266 32.048 31.700 0.138 0.000 0.855 209 N N 3.158 121.975 118.700 0.195 0.000 3.103 209 N HA 0.197 4.937 4.740 -0.000 0.000 0.305 209 N C -0.888 174.807 175.510 0.307 0.000 1.232 209 N CA 0.285 53.524 53.050 0.315 0.000 1.190 209 N CB -1.150 37.476 38.487 0.231 0.000 1.461 209 N HN 0.341 nan 8.380 nan 0.000 0.538 210 L N 1.383 122.824 121.223 0.364 0.000 2.724 210 L HA 0.597 4.937 4.340 -0.000 0.000 0.258 210 L C -1.894 175.104 176.870 0.212 0.000 0.967 210 L CA -0.916 54.005 54.840 0.136 0.000 0.891 210 L CB 1.038 43.128 42.059 0.052 0.000 1.456 210 L HN 0.141 nan 8.230 nan 0.000 0.416 211 F N 0.922 120.817 119.950 -0.093 0.000 2.645 211 F HA 0.898 5.425 4.527 -0.000 0.000 0.310 211 F C -1.118 174.626 175.800 -0.094 0.000 1.102 211 F CA -0.389 57.551 58.000 -0.101 0.000 0.952 211 F CB 1.683 40.562 39.000 -0.203 0.000 1.326 211 F HN 0.497 nan 8.300 nan 0.000 0.456 212 S N 1.982 117.735 115.700 0.089 0.000 2.548 212 S HA 0.866 5.335 4.470 -0.000 0.000 0.286 212 S C -1.572 173.109 174.600 0.135 0.000 1.098 212 S CA -0.841 57.314 58.200 -0.074 0.000 0.930 212 S CB 1.936 64.933 63.200 -0.339 0.000 1.070 212 S HN 0.868 nan 8.310 nan 0.000 0.480 213 L N 1.810 123.089 121.223 0.095 0.000 2.362 213 L HA 0.576 4.916 4.340 -0.000 0.000 0.275 213 L C -0.415 176.588 176.870 0.221 0.000 0.998 213 L CA -0.426 54.513 54.840 0.164 0.000 0.820 213 L CB 2.073 44.219 42.059 0.144 0.000 1.270 213 L HN 0.782 nan 8.230 nan 0.000 0.415 214 Q N 4.738 124.656 119.800 0.198 0.000 2.413 214 Q HA 0.491 4.831 4.340 -0.000 0.000 0.258 214 Q C -1.685 174.271 176.000 -0.074 0.000 1.037 214 Q CA -0.542 55.346 55.803 0.143 0.000 0.764 214 Q CB 1.295 30.080 28.738 0.077 0.000 1.217 214 Q HN 0.621 nan 8.270 nan 0.000 0.490 215 L N 3.413 124.534 121.223 -0.170 0.000 2.275 215 L HA 0.483 4.823 4.340 -0.000 0.000 0.288 215 L C -0.643 176.043 176.870 -0.307 0.000 1.046 215 L CA -0.861 53.675 54.840 -0.506 0.000 0.805 215 L CB 1.349 43.014 42.059 -0.657 0.000 1.193 215 L HN 0.672 nan 8.230 nan 0.000 0.426 216 c N 3.194 121.641 118.600 -0.254 0.000 2.225 216 c HA 0.486 5.055 4.570 -0.000 0.000 0.323 216 c C 1.068 175.182 174.090 0.041 0.000 1.164 216 c CA -0.956 55.335 56.329 -0.063 0.000 1.565 216 c CB 0.087 42.573 42.510 -0.040 0.000 2.124 216 c HN 0.922 nan 8.230 nan 0.000 0.461 217 G N 1.886 110.704 108.800 0.030 0.000 2.403 217 G HA2 0.448 4.408 3.960 -0.000 0.000 0.259 217 G HA3 0.448 4.408 3.960 -0.000 0.000 0.259 217 G C 0.820 175.653 174.900 -0.112 0.000 1.244 217 G CA 0.255 45.370 45.100 0.025 0.000 0.849 217 G HN 0.960 nan 8.290 nan 0.000 0.532 218 A N 1.326 123.996 122.820 -0.251 0.000 1.968 218 A HA 0.387 4.707 4.320 -0.000 0.000 0.217 218 A C 2.202 179.381 177.584 -0.676 0.000 1.169 218 A CA 1.763 53.444 52.037 -0.595 0.000 0.638 218 A CB -0.488 17.924 19.000 -0.980 0.000 0.812 218 A HN 2.290 nan 8.150 nan 0.000 0.446 219 G N -2.585 106.000 108.800 -0.358 0.000 2.175 219 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.244 219 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.244 219 G C 0.124 175.119 174.900 0.159 0.000 0.982 219 G CA 0.400 45.465 45.100 -0.058 0.000 0.641 219 G HN 1.407 nan 8.290 nan 0.000 0.527 220 F N -1.889 118.109 119.950 0.080 0.000 2.711 220 F HA 0.810 5.336 4.527 -0.000 0.000 0.313 220 F C -2.933 172.878 175.800 0.018 0.000 1.141 220 F CA -3.048 54.983 58.000 0.052 0.000 0.941 220 F CB 0.199 39.223 39.000 0.039 0.000 1.349 220 F HN -0.057 nan 8.300 nan 0.000 0.464 221 P HA 0.401 nan 4.420 nan 0.000 0.275 221 P C -1.136 176.248 177.300 0.140 0.000 1.227 221 P CA -0.123 63.029 63.100 0.086 0.000 0.781 221 P CB 0.831 32.562 31.700 0.051 0.000 0.906 222 L N 3.063 124.314 121.223 0.047 0.000 2.305 222 L HA 0.385 4.725 4.340 -0.000 0.000 0.284 222 L C 0.783 177.673 176.870 0.033 0.000 1.013 222 L CA -0.930 53.945 54.840 0.058 0.000 0.819 222 L CB 1.282 43.341 42.059 0.000 0.000 1.227 222 L HN 0.424 nan 8.230 nan 0.000 0.417 223 N N 1.567 120.292 118.700 0.041 0.000 2.322 223 N HA 0.009 4.749 4.740 -0.000 0.000 0.270 223 N C 0.661 176.174 175.510 0.005 0.000 1.286 223 N CA -0.395 52.664 53.050 0.016 0.000 0.948 223 N CB 0.385 38.881 38.487 0.014 0.000 1.164 223 N HN 0.612 nan 8.380 nan 0.000 0.551 224 Q N -0.646 119.149 119.800 -0.008 0.000 2.062 224 Q HA -0.268 4.071 4.340 -0.000 0.000 0.209 224 Q C 1.688 177.686 176.000 -0.003 0.000 0.996 224 Q CA 2.941 58.735 55.803 -0.015 0.000 0.859 224 Q CB -0.321 28.399 28.738 -0.029 0.000 0.920 224 Q HN 0.829 nan 8.270 nan 0.000 0.415 225 S N -0.678 115.023 115.700 0.001 0.000 2.387 225 S HA -0.141 4.329 4.470 -0.000 0.000 0.226 225 S C 1.619 176.232 174.600 0.020 0.000 1.026 225 S CA 1.135 59.339 58.200 0.007 0.000 0.972 225 S CB -0.264 62.938 63.200 0.004 0.000 0.814 225 S HN 0.429 nan 8.310 nan 0.000 0.477 226 E N 0.595 120.811 120.200 0.027 0.000 2.051 226 E HA -0.066 4.284 4.350 -0.000 0.000 0.192 226 E C 2.140 178.762 176.600 0.036 0.000 0.991 226 E CA 1.197 57.621 56.400 0.041 0.000 0.799 226 E CB -0.370 29.368 29.700 0.062 0.000 0.748 226 E HN 0.395 nan 8.360 nan 0.000 0.449 227 V N 1.154 121.085 119.914 0.028 0.000 2.759 227 V HA -0.161 3.959 4.120 -0.000 0.000 0.256 227 V C 1.826 177.950 176.094 0.050 0.000 1.080 227 V CA 1.178 63.492 62.300 0.023 0.000 1.101 227 V CB -0.150 31.680 31.823 0.011 0.000 0.698 227 V HN 0.238 nan 8.190 nan 0.000 0.477 228 L N -0.307 120.950 121.223 0.056 0.000 2.240 228 L HA 0.097 4.437 4.340 -0.000 0.000 0.211 228 L C 2.437 179.346 176.870 0.065 0.000 1.106 228 L CA 1.235 56.125 54.840 0.082 0.000 0.793 228 L CB -0.479 41.616 42.059 0.059 0.000 0.927 228 L HN 0.392 nan 8.230 nan 0.000 0.446 229 A N -1.599 121.246 122.820 0.043 0.000 2.169 229 A HA 0.077 4.397 4.320 -0.000 0.000 0.210 229 A C 1.281 178.879 177.584 0.024 0.000 1.168 229 A CA 0.064 52.121 52.037 0.033 0.000 0.813 229 A CB 0.068 19.085 19.000 0.028 0.000 0.861 229 A HN 0.223 nan 8.150 nan 0.000 0.481 230 S N -0.062 115.652 115.700 0.023 0.000 2.584 230 S HA 0.440 4.909 4.470 -0.000 0.000 0.273 230 S C -0.129 174.470 174.600 -0.002 0.000 1.311 230 S CA -0.382 57.828 58.200 0.016 0.000 1.034 230 S CB 0.822 64.034 63.200 0.020 0.000 0.939 230 S HN 0.198 nan 8.310 nan 0.000 0.513 231 V N 4.758 124.669 119.914 -0.005 0.000 2.455 231 V HA 0.343 4.463 4.120 -0.000 0.000 0.273 231 V C 1.444 177.537 176.094 -0.000 0.000 1.045 231 V CA 0.461 62.750 62.300 -0.019 0.000 0.976 231 V CB 0.884 32.694 31.823 -0.022 0.000 0.993 231 V HN 1.109 nan 8.190 nan 0.000 0.475 232 G N 2.851 111.658 108.800 0.012 0.000 2.986 232 G HA2 0.559 4.519 3.960 -0.000 0.000 0.213 232 G HA3 0.559 4.519 3.960 -0.000 0.000 0.213 232 G C 0.538 175.471 174.900 0.054 0.000 1.156 232 G CA 0.598 45.773 45.100 0.126 0.000 0.763 232 G HN 1.259 nan 8.290 nan 0.000 0.547 233 G N -1.035 107.750 108.800 -0.024 0.000 2.339 233 G HA2 0.381 4.341 3.960 -0.000 0.000 0.275 233 G HA3 0.381 4.341 3.960 -0.000 0.000 0.275 233 G C -1.308 173.564 174.900 -0.047 0.000 1.323 233 G CA -0.100 44.956 45.100 -0.072 0.000 0.927 233 G HN 0.654 nan 8.290 nan 0.000 0.486 234 S N -0.399 115.283 115.700 -0.031 0.000 2.541 234 S HA 0.708 5.178 4.470 -0.000 0.000 0.280 234 S C -0.510 174.120 174.600 0.049 0.000 1.112 234 S CA -0.436 57.773 58.200 0.014 0.000 0.925 234 S CB 1.735 64.955 63.200 0.033 0.000 1.067 234 S HN 0.927 nan 8.310 nan 0.000 0.479 235 M N 4.454 124.083 119.600 0.049 0.000 2.046 235 M HA 0.491 4.970 4.480 -0.000 0.000 0.309 235 M C -1.797 174.550 176.300 0.079 0.000 0.935 235 M CA -0.664 54.674 55.300 0.064 0.000 0.915 235 M CB 0.241 32.842 32.600 0.002 0.000 1.474 235 M HN 0.450 nan 8.290 nan 0.000 0.415 236 I N 6.773 127.403 120.570 0.100 0.000 2.301 236 I HA 0.280 4.450 4.170 -0.000 0.000 0.292 236 I C -0.171 175.953 176.117 0.012 0.000 1.046 236 I CA -0.371 60.931 61.300 0.003 0.000 1.282 236 I CB 0.464 38.423 38.000 -0.068 0.000 1.409 236 I HN 0.739 nan 8.210 nan 0.000 0.484 237 I N 5.601 126.190 120.570 0.031 0.000 2.301 237 I HA 0.357 4.527 4.170 -0.000 0.000 0.292 237 I C 1.150 177.311 176.117 0.073 0.000 1.046 237 I CA 0.048 61.437 61.300 0.148 0.000 1.282 237 I CB 0.933 39.030 38.000 0.162 0.000 1.409 237 I HN 0.875 nan 8.210 nan 0.000 0.484 238 G N 3.975 112.863 108.800 0.148 0.000 2.141 238 G HA2 -0.071 3.889 3.960 -0.000 0.000 0.231 238 G HA3 -0.071 3.889 3.960 -0.000 0.000 0.231 238 G C 0.171 175.055 174.900 -0.027 0.000 0.984 238 G CA -0.258 44.906 45.100 0.106 0.000 0.660 238 G HN 1.132 nan 8.290 nan 0.000 0.525 239 G N -1.250 107.408 108.800 -0.236 0.000 2.489 239 G HA2 0.630 4.590 3.960 -0.000 0.000 0.305 239 G HA3 0.630 4.590 3.960 -0.000 0.000 0.305 239 G C -1.551 173.208 174.900 -0.234 0.000 1.311 239 G CA -0.473 44.441 45.100 -0.309 0.000 0.813 239 G HN 0.768 nan 8.290 nan 0.000 0.480 240 I N 1.031 121.631 120.570 0.050 0.000 2.466 240 I HA 0.319 4.489 4.170 -0.000 0.000 0.289 240 I C -1.313 175.124 176.117 0.533 0.000 1.026 240 I CA -0.660 60.823 61.300 0.306 0.000 1.078 240 I CB 2.254 40.465 38.000 0.351 0.000 1.249 240 I HN 0.351 nan 8.210 nan 0.000 0.429 241 D N 5.450 126.179 120.400 0.548 0.000 2.329 241 D HA 0.206 4.846 4.640 -0.000 0.000 0.232 241 D C 0.890 177.448 176.300 0.430 0.000 1.088 241 D CA -0.209 54.070 54.000 0.464 0.000 0.835 241 D CB 0.869 41.865 40.800 0.327 0.000 1.078 241 D HN 0.600 nan 8.370 nan 0.000 0.495 242 H N 1.352 120.530 119.070 0.179 0.000 2.518 242 H HA -0.106 4.450 4.556 -0.000 0.000 0.289 242 H C 1.917 177.069 175.328 -0.293 0.000 1.051 242 H CA 0.930 56.933 56.048 -0.074 0.000 1.280 242 H CB 0.563 30.275 29.762 -0.083 0.000 1.380 242 H HN 0.355 nan 8.280 nan 0.000 0.566 243 S N 0.744 116.426 115.700 -0.029 0.000 2.515 243 S HA -0.019 4.451 4.470 -0.000 0.000 0.231 243 S C 1.736 176.244 174.600 -0.153 0.000 0.987 243 S CA 0.295 58.436 58.200 -0.098 0.000 0.936 243 S CB -0.284 62.890 63.200 -0.044 0.000 0.766 243 S HN 0.347 nan 8.310 nan 0.000 0.528 244 L N 0.307 121.398 121.223 -0.219 0.000 2.558 244 L HA 0.312 4.652 4.340 -0.000 0.000 0.225 244 L C 0.430 177.175 176.870 -0.210 0.000 1.128 244 L CA -0.186 54.458 54.840 -0.328 0.000 0.868 244 L CB -0.466 41.158 42.059 -0.725 0.000 1.006 244 L HN 0.577 nan 8.230 nan 0.000 0.454 245 Y N -2.280 117.884 120.300 -0.226 0.000 2.644 245 Y HA 0.690 5.239 4.550 -0.000 0.000 0.338 245 Y C -0.365 175.521 175.900 -0.024 0.000 1.119 245 Y CA -1.551 56.508 58.100 -0.068 0.000 1.060 245 Y CB 0.950 39.446 38.460 0.060 0.000 1.294 245 Y HN -0.099 nan 8.280 nan 0.000 0.472 246 T N -0.876 113.754 114.554 0.128 0.000 2.924 246 T HA 0.793 5.143 4.350 -0.000 0.000 0.291 246 T C 0.353 175.151 174.700 0.163 0.000 1.045 246 T CA -0.241 61.874 62.100 0.026 0.000 1.015 246 T CB 1.094 69.977 68.868 0.027 0.000 1.103 246 T HN 2.295 nan 8.240 nan 0.000 0.496 247 G N 1.603 110.457 108.800 0.091 0.000 2.593 247 G HA2 -0.049 3.911 3.960 -0.000 0.000 0.237 247 G HA3 -0.049 3.911 3.960 -0.000 0.000 0.237 247 G C -0.233 174.783 174.900 0.193 0.000 1.312 247 G CA -0.292 44.887 45.100 0.131 0.000 0.896 247 G HN 1.257 nan 8.290 nan 0.000 0.574 248 S N -0.642 115.152 115.700 0.157 0.000 2.617 248 S HA 0.685 5.154 4.470 -0.000 0.000 0.283 248 S C 0.348 174.933 174.600 -0.025 0.000 1.189 248 S CA -0.567 57.662 58.200 0.048 0.000 1.036 248 S CB 1.526 64.671 63.200 -0.091 0.000 1.014 248 S HN 0.646 nan 8.310 nan 0.000 0.522 249 L N 1.814 122.892 121.223 -0.242 0.000 2.292 249 L HA 0.418 4.758 4.340 -0.000 0.000 0.284 249 L C -1.185 175.329 176.870 -0.594 0.000 1.065 249 L CA -0.281 54.290 54.840 -0.448 0.000 0.806 249 L CB 0.676 42.374 42.059 -0.601 0.000 1.175 249 L HN 0.653 nan 8.230 nan 0.000 0.431 250 W N 2.536 123.428 121.300 -0.680 0.000 2.632 250 W HA 0.467 5.127 4.660 -0.000 0.000 0.328 250 W C -0.804 175.126 176.519 -0.983 0.000 1.044 250 W CA -0.238 56.579 57.345 -0.881 0.000 1.225 250 W CB 1.257 29.876 29.460 -1.401 0.000 1.396 250 W HN 0.196 nan 8.180 nan 0.000 0.499 251 Y N 1.354 121.475 120.300 -0.297 0.000 2.409 251 Y HA 0.553 5.103 4.550 -0.000 0.000 0.339 251 Y C 0.522 176.583 175.900 0.268 0.000 1.033 251 Y CA -0.845 57.234 58.100 -0.036 0.000 1.094 251 Y CB 2.208 40.630 38.460 -0.064 0.000 1.210 251 Y HN 0.150 nan 8.280 nan 0.000 0.456 252 T N 4.419 119.296 114.554 0.538 0.000 2.856 252 T HA 0.527 4.877 4.350 -0.000 0.000 0.283 252 T C -2.879 172.001 174.700 0.301 0.000 1.008 252 T CA -2.650 59.739 62.100 0.482 0.000 0.997 252 T CB 1.121 70.240 68.868 0.419 0.000 0.992 252 T HN 0.245 nan 8.240 nan 0.000 0.454 253 P HA 0.326 nan 4.420 nan 0.000 0.275 253 P C -0.538 176.866 177.300 0.174 0.000 1.228 253 P CA -0.307 62.894 63.100 0.169 0.000 0.786 253 P CB 0.352 32.131 31.700 0.132 0.000 0.927 254 I N 3.372 124.044 120.570 0.170 0.000 2.379 254 I HA 0.139 4.309 4.170 -0.000 0.000 0.290 254 I C 1.995 178.205 176.117 0.156 0.000 1.063 254 I CA -0.032 61.392 61.300 0.207 0.000 1.351 254 I CB 0.523 38.672 38.000 0.249 0.000 1.410 254 I HN 0.442 nan 8.210 nan 0.000 0.505 255 R N 5.538 126.143 120.500 0.175 0.000 2.081 255 R HA -0.035 4.304 4.340 -0.000 0.000 0.235 255 R C 0.697 177.052 176.300 0.091 0.000 1.131 255 R CA 1.306 57.488 56.100 0.136 0.000 0.960 255 R CB 0.273 30.675 30.300 0.169 0.000 0.856 255 R HN 0.613 nan 8.270 nan 0.000 0.436 256 R N -0.145 120.436 120.500 0.134 0.000 2.604 256 R HA 0.102 4.442 4.340 -0.000 0.000 0.270 256 R C -1.688 174.661 176.300 0.082 0.000 1.052 256 R CA -0.453 55.657 56.100 0.018 0.000 0.902 256 R CB 1.563 31.778 30.300 -0.142 0.000 1.233 256 R HN 0.016 nan 8.270 nan 0.000 0.455 257 E N 4.841 124.929 120.200 -0.187 0.000 1.856 257 E HA 0.094 4.444 4.350 -0.000 0.000 0.263 257 E C -0.304 176.167 176.600 -0.216 0.000 1.137 257 E CA 0.004 56.047 56.400 -0.597 0.000 1.007 257 E CB 0.225 29.270 29.700 -1.092 0.000 1.117 257 E HN 0.508 nan 8.360 nan 0.000 0.438 258 W N 1.551 122.766 121.300 -0.142 0.000 4.559 258 W HA 0.196 4.856 4.660 -0.000 0.000 0.172 258 W C -0.296 176.194 176.519 -0.048 0.000 3.305 258 W CA -0.240 57.063 57.345 -0.070 0.000 1.529 258 W CB -0.526 28.876 29.460 -0.097 0.000 1.951 258 W HN 0.031 nan 8.180 nan 0.000 0.514 259 Y N 0.419 120.565 120.300 -0.256 0.000 2.344 259 Y HA 0.340 4.890 4.550 -0.000 0.000 0.330 259 Y C -0.169 175.694 175.900 -0.063 0.000 1.330 259 Y CA -0.535 57.398 58.100 -0.278 0.000 1.479 259 Y CB 0.112 38.273 38.460 -0.498 0.000 1.428 259 Y HN -0.171 nan 8.280 nan 0.000 0.544 260 Y N 0.997 121.520 120.300 0.372 0.000 2.632 260 Y HA 0.114 4.663 4.550 -0.000 0.000 0.336 260 Y C 0.342 176.414 175.900 0.286 0.000 1.237 260 Y CA -0.297 58.033 58.100 0.384 0.000 1.595 260 Y CB -0.182 38.523 38.460 0.409 0.000 1.508 260 Y HN 0.413 nan 8.280 nan 0.000 0.480 261 E N 2.909 123.335 120.200 0.377 0.000 2.259 261 E HA 0.460 4.810 4.350 -0.000 0.000 0.281 261 E C -0.790 175.972 176.600 0.270 0.000 1.027 261 E CA -0.542 56.044 56.400 0.310 0.000 0.838 261 E CB 0.876 30.848 29.700 0.455 0.000 1.066 261 E HN 0.427 nan 8.360 nan 0.000 0.401 262 V N 1.516 121.553 119.914 0.204 0.000 3.158 262 V HA 0.636 4.756 4.120 -0.000 0.000 0.311 262 V C -0.500 175.668 176.094 0.123 0.000 1.181 262 V CA -1.006 61.392 62.300 0.163 0.000 1.054 262 V CB 1.695 33.605 31.823 0.144 0.000 1.085 262 V HN 0.609 nan 8.190 nan 0.000 0.446 263 I N 1.668 122.292 120.570 0.089 0.000 2.418 263 I HA 0.487 4.657 4.170 -0.000 0.000 0.287 263 I C -0.778 175.351 176.117 0.020 0.000 1.008 263 I CA -0.423 60.923 61.300 0.076 0.000 1.104 263 I CB 1.852 39.906 38.000 0.089 0.000 1.264 263 I HN 0.504 nan 8.210 nan 0.000 0.438 264 I N 6.663 127.251 120.570 0.030 0.000 2.365 264 I HA 0.125 4.294 4.170 -0.000 0.000 0.291 264 I C 1.097 177.257 176.117 0.072 0.000 1.004 264 I CA -0.235 61.052 61.300 -0.020 0.000 1.311 264 I CB 1.664 39.634 38.000 -0.050 0.000 1.401 264 I HN 0.492 nan 8.210 nan 0.000 0.491 265 V N 2.804 122.733 119.914 0.025 0.000 3.605 265 V HA 0.419 4.538 4.120 -0.000 0.000 0.284 265 V C 0.469 176.597 176.094 0.056 0.000 1.386 265 V CA 0.028 62.369 62.300 0.069 0.000 1.053 265 V CB -0.070 31.764 31.823 0.019 0.000 0.857 265 V HN 0.866 nan 8.190 nan 0.000 0.436 266 R N -0.413 120.056 120.500 -0.053 0.000 2.634 266 R HA 0.679 5.019 4.340 -0.000 0.000 0.263 266 R C -2.498 173.622 176.300 -0.299 0.000 1.060 266 R CA -0.358 55.632 56.100 -0.182 0.000 0.898 266 R CB 2.624 32.591 30.300 -0.553 0.000 1.253 266 R HN 0.050 nan 8.270 nan 0.000 0.461 267 V N 2.677 122.369 119.914 -0.370 0.000 2.638 267 V HA 0.476 4.596 4.120 -0.000 0.000 0.306 267 V C -0.842 175.160 176.094 -0.154 0.000 1.052 267 V CA -0.719 61.376 62.300 -0.341 0.000 0.885 267 V CB 2.038 33.484 31.823 -0.627 0.000 0.999 267 V HN 0.788 nan 8.190 nan 0.000 0.424 268 E N 4.248 124.408 120.200 -0.067 0.000 2.288 268 E HA 0.612 4.962 4.350 -0.000 0.000 0.268 268 E C -1.491 175.102 176.600 -0.012 0.000 0.885 268 E CA -0.867 55.517 56.400 -0.026 0.000 0.767 268 E CB 2.698 32.414 29.700 0.027 0.000 1.220 268 E HN 0.364 nan 8.360 nan 0.000 0.427 269 I N 3.146 123.717 120.570 0.001 0.000 2.411 269 I HA 0.199 4.369 4.170 -0.000 0.000 0.284 269 I C -0.170 175.975 176.117 0.047 0.000 1.012 269 I CA -0.706 60.611 61.300 0.028 0.000 1.119 269 I CB 0.600 38.610 38.000 0.017 0.000 1.261 269 I HN 0.589 nan 8.210 nan 0.000 0.448 270 N N 5.141 123.886 118.700 0.074 0.000 2.727 270 N HA -0.207 4.532 4.740 -0.000 0.000 0.249 270 N C 1.232 176.770 175.510 0.046 0.000 1.048 270 N CA 1.358 54.452 53.050 0.073 0.000 0.714 270 N CB -0.754 37.780 38.487 0.078 0.000 0.959 270 N HN 1.109 nan 8.380 nan 0.000 0.544 271 G N -1.083 107.740 108.800 0.039 0.000 2.245 271 G HA2 -0.389 3.571 3.960 -0.000 0.000 0.264 271 G HA3 -0.389 3.571 3.960 -0.000 0.000 0.264 271 G C -0.028 174.875 174.900 0.004 0.000 0.985 271 G CA 0.706 45.822 45.100 0.026 0.000 0.625 271 G HN 0.710 nan 8.290 nan 0.000 0.536 272 Q N 1.100 120.902 119.800 0.003 0.000 2.294 272 Q HA 0.435 4.775 4.340 -0.000 0.000 0.257 272 Q C -0.371 175.615 176.000 -0.024 0.000 0.955 272 Q CA -0.610 55.187 55.803 -0.010 0.000 0.936 272 Q CB 0.577 29.312 28.738 -0.005 0.000 1.188 272 Q HN 0.236 nan 8.270 nan 0.000 0.420 273 D N 3.716 124.092 120.400 -0.040 0.000 2.487 273 D HA -0.097 4.543 4.640 -0.000 0.000 0.243 273 D C 0.643 176.932 176.300 -0.018 0.000 1.154 273 D CA 0.041 54.010 54.000 -0.052 0.000 0.876 273 D CB 0.905 41.663 40.800 -0.069 0.000 1.161 273 D HN 0.626 nan 8.370 nan 0.000 0.478 274 L N 4.233 125.460 121.223 0.005 0.000 2.275 274 L HA -0.017 4.322 4.340 -0.000 0.000 0.215 274 L C 1.504 178.410 176.870 0.060 0.000 1.119 274 L CA 1.142 56.008 54.840 0.044 0.000 0.790 274 L CB -0.769 41.343 42.059 0.089 0.000 0.919 274 L HN 0.779 nan 8.230 nan 0.000 0.443 275 K N -0.487 119.948 120.400 0.059 0.000 3.071 275 K HA -0.236 4.083 4.320 -0.000 0.000 0.265 275 K C -0.191 176.405 176.600 -0.007 0.000 1.060 275 K CA 0.537 56.835 56.287 0.019 0.000 0.767 275 K CB -0.970 31.524 32.500 -0.011 0.000 1.241 275 K HN 0.361 nan 8.250 nan 0.000 0.486 276 M N 0.294 119.890 119.600 -0.007 0.000 2.573 276 M HA 0.167 4.647 4.480 -0.000 0.000 0.309 276 M C 0.310 176.432 176.300 -0.296 0.000 1.202 276 M CA -0.779 54.421 55.300 -0.166 0.000 0.975 276 M CB 0.779 33.237 32.600 -0.237 0.000 1.600 276 M HN 0.054 nan 8.290 nan 0.000 0.479 277 D N 1.165 121.401 120.400 -0.273 0.000 2.450 277 D HA -0.017 4.623 4.640 -0.000 0.000 0.247 277 D C 1.069 177.115 176.300 -0.423 0.000 1.162 277 D CA -0.135 53.719 54.000 -0.244 0.000 0.879 277 D CB 1.006 41.701 40.800 -0.175 0.000 1.163 277 D HN 0.855 nan 8.370 nan 0.000 0.472 278 c N 3.674 122.082 118.600 -0.320 0.000 2.409 278 c HA -0.029 4.541 4.570 -0.000 0.000 0.288 278 c C 2.208 176.179 174.090 -0.198 0.000 1.395 278 c CA 0.068 56.206 56.329 -0.318 0.000 1.792 278 c CB -0.797 41.718 42.510 0.009 0.000 1.847 278 c HN 0.691 nan 8.230 nan 0.000 0.534 279 K N 0.859 121.177 120.400 -0.136 0.000 2.211 279 K HA -0.096 4.224 4.320 -0.000 0.000 0.203 279 K C 2.144 178.718 176.600 -0.043 0.000 1.050 279 K CA 1.203 57.480 56.287 -0.016 0.000 0.945 279 K CB -0.121 32.394 32.500 0.025 0.000 0.732 279 K HN 0.540 nan 8.250 nan 0.000 0.451 280 E N -0.172 119.907 120.200 -0.202 0.000 2.150 280 E HA -0.193 4.156 4.350 -0.000 0.000 0.193 280 E C 1.719 178.320 176.600 0.002 0.000 0.985 280 E CA 1.203 57.516 56.400 -0.145 0.000 0.814 280 E CB -0.200 29.356 29.700 -0.240 0.000 0.752 280 E HN 0.564 nan 8.360 nan 0.000 0.466 281 Y N 0.775 121.097 120.300 0.037 0.000 2.421 281 Y HA -0.040 4.509 4.550 -0.000 0.000 0.292 281 Y C 1.380 177.300 175.900 0.033 0.000 1.136 281 Y CA 0.261 58.376 58.100 0.025 0.000 1.255 281 Y CB 0.170 38.631 38.460 0.001 0.000 0.991 281 Y HN 0.002 nan 8.280 nan 0.000 0.552 282 N N -0.867 117.949 118.700 0.194 0.000 2.401 282 N HA -0.003 4.737 4.740 -0.000 0.000 0.264 282 N C -1.234 174.358 175.510 0.137 0.000 1.238 282 N CA -0.068 53.074 53.050 0.154 0.000 0.889 282 N CB 0.300 38.891 38.487 0.174 0.000 1.196 282 N HN 0.197 nan 8.380 nan 0.000 0.511 283 Y N 2.761 123.012 120.300 -0.081 0.000 2.385 283 Y HA 0.196 4.746 4.550 -0.000 0.000 0.341 283 Y C 0.518 176.290 175.900 -0.214 0.000 0.965 283 Y CA -1.266 56.654 58.100 -0.300 0.000 1.180 283 Y CB 0.608 38.850 38.460 -0.364 0.000 1.139 283 Y HN -0.008 nan 8.280 nan 0.000 0.502 284 D N 3.687 123.683 120.400 -0.673 0.000 2.349 284 D HA 0.110 4.750 4.640 -0.000 0.000 0.214 284 D C -0.542 175.809 176.300 0.086 0.000 1.063 284 D CA 0.118 53.902 54.000 -0.361 0.000 0.847 284 D CB 0.073 40.718 40.800 -0.258 0.000 0.933 284 D HN 0.624 nan 8.370 nan 0.000 0.513 285 K N -2.435 117.964 120.400 -0.001 0.000 2.711 285 K HA 0.555 4.875 4.320 -0.000 0.000 0.294 285 K C -1.629 174.963 176.600 -0.014 0.000 1.037 285 K CA -0.861 55.470 56.287 0.073 0.000 0.858 285 K CB 0.911 33.438 32.500 0.045 0.000 1.521 285 K HN -0.180 nan 8.250 nan 0.000 0.386 286 S N 0.875 116.590 115.700 0.025 0.000 2.557 286 S HA 0.698 5.168 4.470 -0.000 0.000 0.291 286 S C -0.641 173.965 174.600 0.010 0.000 1.116 286 S CA -0.839 57.364 58.200 0.005 0.000 0.992 286 S CB 0.656 63.883 63.200 0.044 0.000 1.028 286 S HN 0.593 nan 8.310 nan 0.000 0.484 287 I N -0.830 119.728 120.570 -0.019 0.000 3.074 287 I HA 0.807 4.976 4.170 -0.000 0.000 0.310 287 I C -1.356 174.833 176.117 0.119 0.000 1.153 287 I CA -1.285 60.043 61.300 0.047 0.000 0.993 287 I CB 1.851 39.803 38.000 -0.079 0.000 1.237 287 I HN 0.271 nan 8.210 nan 0.000 0.443 288 V N 2.427 122.481 119.914 0.234 0.000 2.370 288 V HA 0.426 4.546 4.120 -0.000 0.000 0.283 288 V C -0.995 175.273 176.094 0.290 0.000 1.023 288 V CA 0.046 62.503 62.300 0.261 0.000 0.857 288 V CB 0.989 32.981 31.823 0.283 0.000 0.985 288 V HN 0.741 nan 8.190 nan 0.000 0.443 289 D N 2.826 123.349 120.400 0.204 0.000 2.402 289 D HA 0.229 4.869 4.640 -0.000 0.000 0.252 289 D C 1.007 177.384 176.300 0.129 0.000 1.294 289 D CA -0.143 53.956 54.000 0.165 0.000 0.948 289 D CB 1.919 42.788 40.800 0.115 0.000 1.202 289 D HN 0.482 nan 8.370 nan 0.000 0.561 290 S N 1.258 117.023 115.700 0.108 0.000 2.515 290 S HA 0.034 4.504 4.470 -0.000 0.000 0.231 290 S C 1.734 176.374 174.600 0.066 0.000 0.987 290 S CA 0.472 58.724 58.200 0.086 0.000 0.936 290 S CB 0.149 63.372 63.200 0.038 0.000 0.766 290 S HN 0.389 nan 8.310 nan 0.000 0.528 291 G N 0.346 109.172 108.800 0.043 0.000 3.088 291 G HA2 0.336 4.296 3.960 -0.000 0.000 0.212 291 G HA3 0.336 4.296 3.960 -0.000 0.000 0.212 291 G C -0.025 174.886 174.900 0.019 0.000 1.173 291 G CA -0.075 45.026 45.100 0.002 0.000 0.779 291 G HN 0.465 nan 8.290 nan 0.000 0.540 292 T N -0.403 114.180 114.554 0.049 0.000 2.848 292 T HA 0.355 4.704 4.350 -0.000 0.000 0.285 292 T C 1.162 175.897 174.700 0.058 0.000 0.995 292 T CA -0.410 61.717 62.100 0.045 0.000 0.970 292 T CB 2.066 70.958 68.868 0.039 0.000 0.976 292 T HN -0.048 nan 8.240 nan 0.000 0.441 293 T N 3.005 117.589 114.554 0.050 0.000 2.668 293 T HA -0.026 4.323 4.350 -0.000 0.000 0.262 293 T C 1.109 175.841 174.700 0.053 0.000 1.045 293 T CA 1.084 63.220 62.100 0.060 0.000 1.152 293 T CB -0.131 68.764 68.868 0.045 0.000 0.864 293 T HN 0.423 nan 8.240 nan 0.000 0.419 294 N N 1.192 119.907 118.700 0.024 0.000 2.408 294 N HA 0.352 5.092 4.740 -0.000 0.000 0.260 294 N C -0.670 174.843 175.510 0.006 0.000 1.242 294 N CA -0.680 52.371 53.050 0.001 0.000 0.959 294 N CB 0.194 38.659 38.487 -0.037 0.000 1.201 294 N HN 0.110 nan 8.380 nan 0.000 0.511 295 L N 0.942 122.158 121.223 -0.012 0.000 2.313 295 L HA 0.299 4.638 4.340 -0.000 0.000 0.282 295 L C -0.230 176.628 176.870 -0.020 0.000 1.092 295 L CA 0.112 54.950 54.840 -0.004 0.000 0.831 295 L CB -0.023 42.027 42.059 -0.014 0.000 1.159 295 L HN 0.355 nan 8.230 nan 0.000 0.442 296 R N 6.065 126.556 120.500 -0.015 0.000 2.445 296 R HA 0.694 5.034 4.340 -0.000 0.000 0.308 296 R C -1.281 175.018 176.300 -0.002 0.000 0.961 296 R CA -0.767 55.315 56.100 -0.029 0.000 0.862 296 R CB 1.473 31.741 30.300 -0.053 0.000 1.144 296 R HN 0.628 nan 8.270 nan 0.000 0.447 297 L N 3.628 124.874 121.223 0.039 0.000 2.362 297 L HA 0.502 4.842 4.340 -0.000 0.000 0.271 297 L C -2.343 174.579 176.870 0.086 0.000 1.002 297 L CA -2.741 52.155 54.840 0.092 0.000 0.818 297 L CB 2.260 44.434 42.059 0.192 0.000 1.298 297 L HN 0.267 nan 8.230 nan 0.000 0.420 298 P HA -0.052 nan 4.420 nan 0.000 0.265 298 P C 0.348 177.728 177.300 0.133 0.000 1.187 298 P CA 0.064 63.203 63.100 0.066 0.000 0.766 298 P CB 0.647 32.408 31.700 0.101 0.000 0.820 299 K N 4.053 124.516 120.400 0.104 0.000 2.049 299 K HA -0.316 4.004 4.320 -0.000 0.000 0.219 299 K C 1.778 178.492 176.600 0.190 0.000 1.056 299 K CA 2.292 58.664 56.287 0.143 0.000 0.946 299 K CB -0.224 32.335 32.500 0.099 0.000 0.723 299 K HN 0.260 nan 8.250 nan 0.000 0.453 300 K N 0.003 120.487 120.400 0.140 0.000 2.097 300 K HA -0.111 4.209 4.320 -0.000 0.000 0.206 300 K C 1.906 178.572 176.600 0.111 0.000 1.049 300 K CA 1.472 57.819 56.287 0.101 0.000 0.933 300 K CB 0.101 32.632 32.500 0.051 0.000 0.717 300 K HN 0.084 nan 8.250 nan 0.000 0.442 301 V N 0.941 120.944 119.914 0.149 0.000 2.453 301 V HA -0.197 3.922 4.120 -0.000 0.000 0.247 301 V C 1.967 178.155 176.094 0.157 0.000 1.048 301 V CA 1.594 63.997 62.300 0.173 0.000 1.049 301 V CB -0.591 31.376 31.823 0.239 0.000 0.672 301 V HN 0.319 nan 8.190 nan 0.000 0.457 302 F N 1.610 121.597 119.950 0.061 0.000 2.102 302 F HA -0.189 4.337 4.527 -0.000 0.000 0.298 302 F C 2.369 178.203 175.800 0.057 0.000 1.105 302 F CA 2.139 60.175 58.000 0.059 0.000 1.239 302 F CB -0.284 38.751 39.000 0.058 0.000 0.991 302 F HN 0.217 nan 8.300 nan 0.000 0.474 303 E N 0.334 120.559 120.200 0.042 0.000 2.058 303 E HA -0.223 4.127 4.350 -0.000 0.000 0.194 303 E C 2.382 178.895 176.600 -0.145 0.000 0.997 303 E CA 1.187 57.541 56.400 -0.077 0.000 0.801 303 E CB -0.521 29.213 29.700 0.057 0.000 0.746 303 E HN 0.515 nan 8.360 nan 0.000 0.450 304 A N 1.478 124.258 122.820 -0.067 0.000 1.898 304 A HA -0.064 4.256 4.320 -0.000 0.000 0.216 304 A C 2.396 179.919 177.584 -0.102 0.000 1.181 304 A CA 1.584 53.583 52.037 -0.063 0.000 0.620 304 A CB -0.610 18.389 19.000 -0.002 0.000 0.819 304 A HN 0.287 nan 8.150 nan 0.000 0.442 305 A N -0.516 122.237 122.820 -0.111 0.000 1.877 305 A HA -0.013 4.307 4.320 -0.000 0.000 0.216 305 A C 2.220 179.692 177.584 -0.188 0.000 1.186 305 A CA 1.812 53.778 52.037 -0.118 0.000 0.620 305 A CB -0.972 17.976 19.000 -0.087 0.000 0.822 305 A HN 0.392 nan 8.150 nan 0.000 0.443 306 V N 0.206 119.910 119.914 -0.350 0.000 2.407 306 V HA -0.278 3.842 4.120 -0.000 0.000 0.248 306 V C 2.437 178.270 176.094 -0.436 0.000 1.055 306 V CA 2.343 64.383 62.300 -0.432 0.000 1.049 306 V CB -0.696 30.747 31.823 -0.633 0.000 0.662 306 V HN 0.547 nan 8.190 nan 0.000 0.455 307 K N -0.114 120.094 120.400 -0.320 0.000 2.063 307 K HA -0.181 4.139 4.320 -0.000 0.000 0.208 307 K C 2.511 178.988 176.600 -0.205 0.000 1.048 307 K CA 1.725 57.858 56.287 -0.257 0.000 0.928 307 K CB -0.376 32.024 32.500 -0.166 0.000 0.713 307 K HN 0.401 nan 8.250 nan 0.000 0.442 308 S N 0.908 116.517 115.700 -0.151 0.000 2.368 308 S HA -0.055 4.415 4.470 -0.000 0.000 0.224 308 S C 1.921 176.480 174.600 -0.069 0.000 1.029 308 S CA 0.785 58.931 58.200 -0.090 0.000 0.988 308 S CB -0.138 63.028 63.200 -0.056 0.000 0.838 308 S HN 0.184 nan 8.310 nan 0.000 0.462 309 I N 1.010 121.534 120.570 -0.078 0.000 2.315 309 I HA -0.146 4.023 4.170 -0.000 0.000 0.248 309 I C 2.541 178.648 176.117 -0.016 0.000 1.117 309 I CA 1.097 62.422 61.300 0.041 0.000 1.404 309 I CB -0.236 37.863 38.000 0.166 0.000 1.071 309 I HN 0.248 nan 8.210 nan 0.000 0.419 310 K N 0.907 121.123 120.400 -0.307 0.000 2.057 310 K HA -0.140 4.180 4.320 -0.000 0.000 0.207 310 K C 2.296 178.834 176.600 -0.103 0.000 1.049 310 K CA 1.511 57.605 56.287 -0.322 0.000 0.931 310 K CB -0.244 31.921 32.500 -0.560 0.000 0.714 310 K HN 0.302 nan 8.250 nan 0.000 0.440 311 A N 1.418 124.173 122.820 -0.107 0.000 1.902 311 A HA -0.120 4.199 4.320 -0.000 0.000 0.217 311 A C 2.348 179.917 177.584 -0.025 0.000 1.181 311 A CA 1.872 53.872 52.037 -0.061 0.000 0.623 311 A CB -0.671 18.293 19.000 -0.061 0.000 0.818 311 A HN 0.342 nan 8.150 nan 0.000 0.443 312 A N 0.061 122.880 122.820 -0.002 0.000 1.969 312 A HA -0.021 4.298 4.320 -0.000 0.000 0.218 312 A C 2.209 179.795 177.584 0.003 0.000 1.169 312 A CA 2.012 54.062 52.037 0.021 0.000 0.635 312 A CB -0.666 18.375 19.000 0.068 0.000 0.810 312 A HN 1.048 nan 8.150 nan 0.000 0.445 313 S N -0.140 115.561 115.700 0.001 0.000 2.614 313 S HA 0.073 4.543 4.470 -0.000 0.000 0.230 313 S C 1.403 175.989 174.600 -0.023 0.000 0.952 313 S CA 0.661 58.811 58.200 -0.084 0.000 0.949 313 S CB -0.476 62.599 63.200 -0.209 0.000 0.786 313 S HN 0.800 nan 8.310 nan 0.000 0.478 314 S N 1.947 117.638 115.700 -0.015 0.000 2.493 314 S HA -0.169 4.301 4.470 -0.000 0.000 0.243 314 S C 1.808 176.373 174.600 -0.057 0.000 0.991 314 S CA 1.371 59.554 58.200 -0.027 0.000 0.957 314 S CB -1.499 61.682 63.200 -0.032 0.000 0.756 314 S HN 0.781 nan 8.310 nan 0.000 0.521 315 T N -1.451 113.064 114.554 -0.065 0.000 3.072 315 T HA 0.160 4.510 4.350 -0.000 0.000 0.266 315 T C 0.395 175.033 174.700 -0.103 0.000 1.127 315 T CA 0.389 62.448 62.100 -0.069 0.000 1.107 315 T CB -0.303 68.533 68.868 -0.054 0.000 0.910 315 T HN 0.584 nan 8.240 nan 0.000 0.513 316 E N 0.476 120.578 120.200 -0.163 0.000 2.272 316 E HA 0.453 4.803 4.350 -0.000 0.000 0.269 316 E C -1.056 175.191 176.600 -0.587 0.000 0.877 316 E CA -1.035 55.164 56.400 -0.335 0.000 0.755 316 E CB 1.409 30.936 29.700 -0.289 0.000 1.192 316 E HN -0.049 nan 8.360 nan 0.000 0.422 317 K N 2.411 122.463 120.400 -0.580 0.000 2.206 317 K HA 0.486 4.806 4.320 -0.000 0.000 0.264 317 K C -0.906 175.309 176.600 -0.641 0.000 0.967 317 K CA -0.408 55.614 56.287 -0.442 0.000 0.844 317 K CB 0.665 33.065 32.500 -0.167 0.000 1.099 317 K HN 0.348 nan 8.250 nan 0.000 0.441 318 F N 3.025 123.055 119.950 0.132 0.000 2.522 318 F HA 0.403 4.929 4.527 -0.000 0.000 0.324 318 F C -1.481 174.398 175.800 0.133 0.000 1.077 318 F CA -2.092 55.896 58.000 -0.020 0.000 0.944 318 F CB 1.111 39.889 39.000 -0.370 0.000 1.175 318 F HN 0.358 nan 8.300 nan 0.000 0.468 319 P HA 0.030 nan 4.420 nan 0.000 0.269 319 P C -0.098 177.397 177.300 0.325 0.000 1.215 319 P CA -0.081 63.148 63.100 0.216 0.000 0.780 319 P CB 1.038 32.817 31.700 0.132 0.000 0.898 320 D N 1.830 122.408 120.400 0.296 0.000 2.158 320 D HA -0.128 4.511 4.640 -0.000 0.000 0.197 320 D C 2.171 178.648 176.300 0.295 0.000 0.995 320 D CA 1.936 56.139 54.000 0.337 0.000 0.846 320 D CB -0.843 40.091 40.800 0.224 0.000 0.941 320 D HN 0.645 nan 8.370 nan 0.000 0.456 321 G N 0.010 108.937 108.800 0.212 0.000 2.462 321 G HA2 -0.280 3.679 3.960 -0.000 0.000 0.220 321 G HA3 -0.280 3.679 3.960 -0.000 0.000 0.220 321 G C 1.433 176.432 174.900 0.165 0.000 1.121 321 G CA 0.380 45.581 45.100 0.169 0.000 0.758 321 G HN 0.271 nan 8.290 nan 0.000 0.559 322 F N 0.296 120.242 119.950 -0.007 0.000 2.113 322 F HA 0.033 4.560 4.527 -0.000 0.000 0.297 322 F C 2.216 177.928 175.800 -0.148 0.000 1.103 322 F CA 1.038 58.936 58.000 -0.170 0.000 1.248 322 F CB -0.365 38.378 39.000 -0.427 0.000 0.999 322 F HN 0.214 nan 8.300 nan 0.000 0.475 323 W N 0.537 121.809 121.300 -0.047 0.000 2.525 323 W HA -0.001 4.659 4.660 -0.000 0.000 0.259 323 W C 1.722 178.332 176.519 0.151 0.000 1.253 323 W CA 0.334 57.563 57.345 -0.193 0.000 1.262 323 W CB -0.387 29.040 29.460 -0.056 0.000 1.122 323 W HN -0.001 nan 8.180 nan 0.000 0.607 324 L N 0.387 121.800 121.223 0.316 0.000 2.591 324 L HA 0.245 4.585 4.340 -0.000 0.000 0.228 324 L C 1.911 178.894 176.870 0.188 0.000 1.133 324 L CA 0.645 55.651 54.840 0.276 0.000 0.880 324 L CB -0.917 41.260 42.059 0.196 0.000 1.033 324 L HN 0.254 nan 8.230 nan 0.000 0.450 325 G N 0.451 109.345 108.800 0.157 0.000 2.155 325 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.257 325 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.257 325 G C 0.745 175.676 174.900 0.053 0.000 0.983 325 G CA 0.793 45.944 45.100 0.085 0.000 0.676 325 G HN 0.514 nan 8.290 nan 0.000 0.528 326 E N -0.466 119.773 120.200 0.065 0.000 2.201 326 E HA 0.092 4.442 4.350 -0.000 0.000 0.193 326 E C 1.402 178.042 176.600 0.067 0.000 0.957 326 E CA 0.846 57.283 56.400 0.062 0.000 0.858 326 E CB 0.097 29.838 29.700 0.068 0.000 0.816 326 E HN 0.836 nan 8.360 nan 0.000 0.475 327 Q N 1.314 121.167 119.800 0.088 0.000 2.306 327 Q HA 0.452 4.792 4.340 -0.000 0.000 0.265 327 Q C -0.500 175.585 176.000 0.142 0.000 1.022 327 Q CA -1.128 54.733 55.803 0.096 0.000 0.853 327 Q CB 1.539 30.331 28.738 0.090 0.000 1.327 327 Q HN -0.035 nan 8.270 nan 0.000 0.449 328 L N -0.034 121.247 121.223 0.096 0.000 2.456 328 L HA 0.736 5.076 4.340 -0.000 0.000 0.257 328 L C -0.543 176.339 176.870 0.021 0.000 1.162 328 L CA -0.672 54.229 54.840 0.101 0.000 0.808 328 L CB 0.660 42.741 42.059 0.037 0.000 1.136 328 L HN 0.478 nan 8.230 nan 0.000 0.466 329 V N -0.304 119.566 119.914 -0.072 0.000 2.656 329 V HA 0.589 4.709 4.120 -0.000 0.000 0.307 329 V C -0.533 175.303 176.094 -0.430 0.000 1.051 329 V CA -0.313 61.752 62.300 -0.391 0.000 0.893 329 V CB 1.786 33.118 31.823 -0.819 0.000 0.999 329 V HN 1.075 nan 8.190 nan 0.000 0.426 330 c N 3.680 121.963 118.600 -0.528 0.000 2.707 330 c HA 0.732 5.302 4.570 -0.000 0.000 0.313 330 c C -0.905 172.897 174.090 -0.481 0.000 1.209 330 c CA -0.899 55.225 56.329 -0.341 0.000 1.635 330 c CB 1.810 44.219 42.510 -0.169 0.000 2.206 330 c HN 0.866 nan 8.230 nan 0.000 0.485 331 W N 1.047 122.360 121.300 0.020 0.000 2.950 331 W HA 0.413 5.072 4.660 -0.000 0.000 0.340 331 W C -0.178 176.345 176.519 0.007 0.000 1.139 331 W CA -0.433 56.920 57.345 0.013 0.000 1.188 331 W CB 1.221 30.684 29.460 0.005 0.000 1.426 331 W HN 0.732 nan 8.180 nan 0.000 0.531 332 Q N 1.680 121.620 119.800 0.234 0.000 2.369 332 Q HA 0.267 4.606 4.340 -0.000 0.000 0.295 332 Q C 0.404 176.485 176.000 0.134 0.000 1.075 332 Q CA 0.195 56.078 55.803 0.133 0.000 0.941 332 Q CB 0.887 29.686 28.738 0.101 0.000 1.260 332 Q HN 0.472 nan 8.270 nan 0.000 0.417 333 A N 3.040 125.913 122.820 0.089 0.000 2.583 333 A HA 0.253 4.573 4.320 -0.000 0.000 0.249 333 A C 1.256 178.887 177.584 0.078 0.000 1.035 333 A CA 0.887 52.970 52.037 0.077 0.000 0.777 333 A CB -1.032 17.993 19.000 0.042 0.000 0.942 333 A HN 1.446 nan 8.150 nan 0.000 0.516 334 G N 1.790 110.648 108.800 0.095 0.000 2.184 334 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.264 334 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.264 334 G C 0.895 175.836 174.900 0.067 0.000 0.975 334 G CA 1.357 46.511 45.100 0.091 0.000 0.642 334 G HN 2.205 nan 8.290 nan 0.000 0.536 335 T N -1.372 113.210 114.554 0.047 0.000 3.145 335 T HA 0.401 4.750 4.350 -0.000 0.000 0.255 335 T C 0.914 175.460 174.700 -0.258 0.000 1.039 335 T CA 0.908 62.990 62.100 -0.029 0.000 0.928 335 T CB 0.162 69.051 68.868 0.036 0.000 1.029 335 T HN 0.403 nan 8.240 nan 0.000 0.554 336 T N 5.931 120.258 114.554 -0.378 0.000 2.822 336 T HA 0.131 4.480 4.350 -0.000 0.000 0.288 336 T C -2.063 171.965 174.700 -1.119 0.000 0.991 336 T CA -0.523 60.932 62.100 -1.075 0.000 1.176 336 T CB 0.612 68.712 68.868 -1.279 0.000 0.951 336 T HN 0.267 nan 8.240 nan 0.000 0.526 337 P HA 0.103 nan 4.420 nan 0.000 0.226 337 P C 0.306 177.433 177.300 -0.288 0.000 1.783 337 P CA -0.349 62.426 63.100 -0.542 0.000 0.980 337 P CB -0.340 31.113 31.700 -0.410 0.000 1.967 338 W N 2.206 123.429 121.300 -0.128 0.000 2.305 338 W HA -0.301 4.358 4.660 -0.000 0.000 0.308 338 W C 2.168 178.747 176.519 0.101 0.000 1.226 338 W CA 1.646 58.974 57.345 -0.028 0.000 1.253 338 W CB -1.549 27.881 29.460 -0.051 0.000 1.146 338 W HN 0.293 nan 8.180 nan 0.000 0.507 339 N N 1.599 120.465 118.700 0.277 0.000 2.364 339 N HA -0.205 4.535 4.740 -0.000 0.000 0.183 339 N C 1.424 177.008 175.510 0.123 0.000 1.022 339 N CA 2.044 55.200 53.050 0.178 0.000 0.883 339 N CB -1.029 37.508 38.487 0.083 0.000 0.965 339 N HN 0.445 nan 8.380 nan 0.000 0.438 340 I N -4.171 116.448 120.570 0.082 0.000 3.059 340 I HA 0.227 4.396 4.170 -0.000 0.000 0.270 340 I C -0.382 175.701 176.117 -0.057 0.000 1.238 340 I CA -0.131 61.152 61.300 -0.029 0.000 1.478 340 I CB -0.237 37.685 38.000 -0.129 0.000 1.097 340 I HN -0.159 nan 8.210 nan 0.000 0.455 341 F N 3.876 123.927 119.950 0.168 0.000 2.384 341 F HA 0.513 5.040 4.527 -0.000 0.000 0.338 341 F C -1.953 174.009 175.800 0.270 0.000 1.103 341 F CA -2.511 55.651 58.000 0.269 0.000 1.157 341 F CB 0.512 39.677 39.000 0.274 0.000 1.167 341 F HN -0.110 nan 8.300 nan 0.000 0.529 342 P HA 0.242 nan 4.420 nan 0.000 0.279 342 P C -0.891 176.660 177.300 0.417 0.000 1.252 342 P CA -0.325 62.984 63.100 0.348 0.000 0.811 342 P CB 1.690 33.541 31.700 0.253 0.000 1.035 343 V N -0.494 119.588 119.914 0.280 0.000 2.904 343 V HA 0.513 4.633 4.120 -0.000 0.000 0.305 343 V C 0.130 176.353 176.094 0.214 0.000 1.067 343 V CA -0.627 61.832 62.300 0.266 0.000 1.044 343 V CB 0.463 32.385 31.823 0.165 0.000 1.050 343 V HN 0.310 nan 8.190 nan 0.000 0.475 344 I N 2.358 123.045 120.570 0.195 0.000 2.436 344 I HA 0.478 4.648 4.170 -0.000 0.000 0.289 344 I C -0.125 176.010 176.117 0.029 0.000 1.010 344 I CA -0.144 61.204 61.300 0.081 0.000 1.098 344 I CB 2.063 40.084 38.000 0.034 0.000 1.266 344 I HN 0.705 nan 8.210 nan 0.000 0.434 345 S N 7.000 122.685 115.700 -0.026 0.000 2.478 345 S HA 0.633 5.103 4.470 -0.000 0.000 0.312 345 S C -0.496 174.017 174.600 -0.145 0.000 1.094 345 S CA -0.606 57.528 58.200 -0.109 0.000 1.081 345 S CB 1.314 64.445 63.200 -0.115 0.000 1.007 345 S HN 0.348 nan 8.310 nan 0.000 0.475 346 L N 3.764 124.829 121.223 -0.263 0.000 2.298 346 L HA 0.491 4.831 4.340 -0.000 0.000 0.284 346 L C -1.277 175.348 176.870 -0.408 0.000 1.013 346 L CA -0.781 53.888 54.840 -0.285 0.000 0.824 346 L CB 0.668 42.536 42.059 -0.318 0.000 1.221 346 L HN 0.600 nan 8.230 nan 0.000 0.418 347 Y N 3.884 123.926 120.300 -0.430 0.000 2.313 347 Y HA 0.511 5.060 4.550 -0.000 0.000 0.332 347 Y C 0.129 175.735 175.900 -0.491 0.000 1.071 347 Y CA -0.257 57.559 58.100 -0.474 0.000 1.169 347 Y CB 1.149 39.378 38.460 -0.385 0.000 1.192 347 Y HN 0.371 nan 8.280 nan 0.000 0.487 348 L N 3.953 124.806 121.223 -0.617 0.000 2.342 348 L HA 0.489 4.829 4.340 -0.000 0.000 0.271 348 L C -0.054 176.599 176.870 -0.362 0.000 1.008 348 L CA -1.129 53.373 54.840 -0.563 0.000 0.818 348 L CB 1.870 43.401 42.059 -0.879 0.000 1.296 348 L HN 0.604 nan 8.230 nan 0.000 0.427 349 M N 1.356 120.894 119.600 -0.104 0.000 2.251 349 M HA 0.209 4.689 4.480 -0.000 0.000 0.343 349 M C 0.448 176.858 176.300 0.182 0.000 1.245 349 M CA 0.377 55.706 55.300 0.048 0.000 1.061 349 M CB 0.658 33.305 32.600 0.078 0.000 1.723 349 M HN 0.720 nan 8.290 nan 0.000 0.449 350 G N 3.161 112.121 108.800 0.266 0.000 2.537 350 G HA2 0.238 4.198 3.960 -0.000 0.000 0.297 350 G HA3 0.238 4.198 3.960 -0.000 0.000 0.297 350 G C 0.022 175.091 174.900 0.282 0.000 1.310 350 G CA -0.427 44.923 45.100 0.417 0.000 1.027 350 G HN 0.890 nan 8.290 nan 0.000 0.505 351 E N -1.524 118.831 120.200 0.258 0.000 2.385 351 E HA 0.045 4.395 4.350 -0.000 0.000 0.194 351 E C 0.395 177.066 176.600 0.118 0.000 1.013 351 E CA 0.109 56.604 56.400 0.158 0.000 0.866 351 E CB 0.479 30.246 29.700 0.111 0.000 0.832 351 E HN 0.072 nan 8.360 nan 0.000 0.500 352 V N 2.005 122.002 119.914 0.139 0.000 2.539 352 V HA 0.069 4.189 4.120 -0.000 0.000 0.292 352 V C 0.408 176.566 176.094 0.106 0.000 1.045 352 V CA -0.481 61.882 62.300 0.106 0.000 0.945 352 V CB 1.679 33.566 31.823 0.108 0.000 0.993 352 V HN 0.068 nan 8.190 nan 0.000 0.464 353 T N 5.124 119.725 114.554 0.078 0.000 2.933 353 T HA -0.006 4.344 4.350 -0.000 0.000 0.306 353 T C 0.896 175.643 174.700 0.078 0.000 1.045 353 T CA 0.338 62.480 62.100 0.070 0.000 1.143 353 T CB -0.276 68.622 68.868 0.051 0.000 1.003 353 T HN 0.841 nan 8.240 nan 0.000 0.540 354 N N 1.143 119.889 118.700 0.077 0.000 2.725 354 N HA -0.177 4.563 4.740 -0.000 0.000 0.249 354 N C -0.190 175.383 175.510 0.105 0.000 1.103 354 N CA 0.901 53.998 53.050 0.079 0.000 0.707 354 N CB -0.726 37.798 38.487 0.062 0.000 1.043 354 N HN 0.798 nan 8.380 nan 0.000 0.553 355 Q N 0.147 120.027 119.800 0.134 0.000 2.356 355 Q HA 0.590 4.930 4.340 -0.000 0.000 0.270 355 Q C -0.683 175.449 176.000 0.220 0.000 1.058 355 Q CA -0.555 55.355 55.803 0.179 0.000 0.802 355 Q CB 1.662 30.517 28.738 0.195 0.000 1.303 355 Q HN 0.315 nan 8.270 nan 0.000 0.444 356 S N 1.899 117.753 115.700 0.257 0.000 2.697 356 S HA 0.871 5.341 4.470 -0.000 0.000 0.289 356 S C -0.941 173.853 174.600 0.323 0.000 1.149 356 S CA -0.715 57.634 58.200 0.248 0.000 0.850 356 S CB 1.214 64.519 63.200 0.176 0.000 1.151 356 S HN 0.578 nan 8.310 nan 0.000 0.491 357 F N -1.253 118.713 119.950 0.026 0.000 2.675 357 F HA 0.890 5.417 4.527 -0.000 0.000 0.324 357 F C -0.648 174.943 175.800 -0.349 0.000 1.106 357 F CA -1.319 56.543 58.000 -0.231 0.000 0.970 357 F CB 1.372 39.978 39.000 -0.657 0.000 1.385 357 F HN 0.956 nan 8.300 nan 0.000 0.489 358 R N 1.805 122.048 120.500 -0.428 0.000 2.807 358 R HA 0.841 5.181 4.340 -0.000 0.000 0.276 358 R C -1.537 174.470 176.300 -0.488 0.000 0.979 358 R CA -0.954 54.654 56.100 -0.821 0.000 0.928 358 R CB 2.523 31.963 30.300 -1.434 0.000 1.191 358 R HN 0.993 nan 8.270 nan 0.000 0.471 359 I N -0.865 119.373 120.570 -0.553 0.000 2.474 359 I HA 0.529 4.699 4.170 -0.000 0.000 0.294 359 I C -1.043 174.937 176.117 -0.228 0.000 1.005 359 I CA -0.763 60.272 61.300 -0.441 0.000 1.113 359 I CB 2.537 39.979 38.000 -0.931 0.000 1.289 359 I HN 0.503 nan 8.210 nan 0.000 0.436 360 T N 6.906 121.475 114.554 0.024 0.000 2.792 360 T HA 0.647 4.997 4.350 -0.000 0.000 0.280 360 T C -0.260 174.566 174.700 0.209 0.000 0.990 360 T CA -0.269 61.871 62.100 0.067 0.000 0.960 360 T CB 1.481 70.363 68.868 0.023 0.000 0.939 360 T HN 0.423 nan 8.240 nan 0.000 0.439 361 I N 3.232 123.915 120.570 0.188 0.000 2.460 361 I HA 0.468 4.637 4.170 -0.000 0.000 0.298 361 I C -0.164 176.071 176.117 0.197 0.000 0.989 361 I CA -0.810 60.614 61.300 0.207 0.000 1.173 361 I CB 1.338 39.494 38.000 0.260 0.000 1.338 361 I HN 0.343 nan 8.210 nan 0.000 0.456 362 L N 6.339 127.624 121.223 0.104 0.000 2.400 362 L HA 0.457 4.797 4.340 -0.000 0.000 0.264 362 L C -1.410 175.352 176.870 -0.181 0.000 1.061 362 L CA -1.587 53.274 54.840 0.036 0.000 0.799 362 L CB 0.922 42.956 42.059 -0.041 0.000 1.240 362 L HN 0.381 nan 8.230 nan 0.000 0.461 363 P HA -0.126 nan 4.420 nan 0.000 0.223 363 P C 0.866 177.872 177.300 -0.490 0.000 1.151 363 P CA 0.964 63.488 63.100 -0.961 0.000 0.787 363 P CB 0.307 31.781 31.700 -0.377 0.000 0.788 364 Q N -0.494 119.037 119.800 -0.448 0.000 2.364 364 Q HA -0.154 4.186 4.340 -0.000 0.000 0.209 364 Q C 2.097 177.966 176.000 -0.218 0.000 0.977 364 Q CA 1.450 56.930 55.803 -0.539 0.000 0.885 364 Q CB -0.381 27.938 28.738 -0.698 0.000 0.941 364 Q HN 0.300 nan 8.270 nan 0.000 0.464 365 Q N -1.879 117.823 119.800 -0.164 0.000 2.287 365 Q HA -0.007 4.333 4.340 -0.000 0.000 0.201 365 Q C 1.235 177.262 176.000 0.044 0.000 0.946 365 Q CA 0.868 56.656 55.803 -0.026 0.000 0.868 365 Q CB -0.022 28.736 28.738 0.034 0.000 0.967 365 Q HN 0.657 nan 8.270 nan 0.000 0.516 366 Y N -1.057 119.269 120.300 0.043 0.000 2.529 366 Y HA 0.363 4.913 4.550 -0.000 0.000 0.290 366 Y C -0.206 175.704 175.900 0.016 0.000 1.177 366 Y CA -0.162 57.944 58.100 0.010 0.000 1.305 366 Y CB -0.137 38.324 38.460 0.002 0.000 1.047 366 Y HN -0.156 nan 8.280 nan 0.000 0.522 367 L N 3.003 124.217 121.223 -0.015 0.000 2.276 367 L HA 0.440 4.779 4.340 -0.000 0.000 0.286 367 L C -0.038 176.965 176.870 0.223 0.000 1.024 367 L CA -0.707 54.181 54.840 0.082 0.000 0.826 367 L CB 1.456 43.406 42.059 -0.182 0.000 1.211 367 L HN 0.094 nan 8.230 nan 0.000 0.422 368 R N 5.202 125.855 120.500 0.254 0.000 2.234 368 R HA 0.353 4.693 4.340 -0.000 0.000 0.324 368 R C -2.443 174.035 176.300 0.297 0.000 1.054 368 R CA -1.489 54.751 56.100 0.235 0.000 0.912 368 R CB 1.065 31.444 30.300 0.133 0.000 1.030 368 R HN 0.226 nan 8.270 nan 0.000 0.455 369 P HA -0.032 nan 4.420 nan 0.000 0.267 369 P C -1.129 176.164 177.300 -0.011 0.000 1.205 369 P CA -0.133 63.002 63.100 0.058 0.000 0.765 369 P CB 0.976 32.728 31.700 0.086 0.000 0.828 370 V N 0.027 119.887 119.914 -0.090 0.000 3.007 370 V HA 0.637 4.756 4.120 -0.000 0.000 0.311 370 V C -0.509 175.542 176.094 -0.072 0.000 1.120 370 V CA -1.370 60.902 62.300 -0.047 0.000 0.980 370 V CB 2.236 34.052 31.823 -0.012 0.000 1.033 370 V HN 0.203 nan 8.190 nan 0.000 0.429 371 E N 1.861 122.037 120.200 -0.040 0.000 2.289 371 E HA 0.330 4.680 4.350 -0.000 0.000 0.278 371 E C -0.403 176.174 176.600 -0.038 0.000 1.032 371 E CA 0.004 56.383 56.400 -0.036 0.000 0.854 371 E CB 1.128 30.817 29.700 -0.018 0.000 1.046 371 E HN 0.928 nan 8.360 nan 0.000 0.409 372 D N 2.486 122.860 120.400 -0.043 0.000 2.449 372 D HA -0.072 4.567 4.640 -0.000 0.000 0.236 372 D C 0.876 177.160 176.300 -0.027 0.000 1.149 372 D CA 0.048 54.025 54.000 -0.039 0.000 0.878 372 D CB 1.030 41.806 40.800 -0.040 0.000 1.198 372 D HN 0.269 nan 8.370 nan 0.000 0.446 373 V N 3.047 122.947 119.914 -0.024 0.000 2.453 373 V HA -0.222 3.898 4.120 -0.000 0.000 0.252 373 V C 2.012 178.096 176.094 -0.016 0.000 1.068 373 V CA 2.249 64.539 62.300 -0.017 0.000 1.070 373 V CB -0.941 30.874 31.823 -0.014 0.000 0.664 373 V HN 0.703 nan 8.190 nan 0.000 0.461 374 A N -1.679 121.130 122.820 -0.018 0.000 2.275 374 A HA 0.192 4.512 4.320 -0.000 0.000 0.212 374 A C 1.403 178.978 177.584 -0.015 0.000 1.201 374 A CA 0.899 52.927 52.037 -0.015 0.000 0.843 374 A CB -0.390 18.601 19.000 -0.016 0.000 0.873 374 A HN 0.519 nan 8.150 nan 0.000 0.492 375 T N 0.604 115.149 114.554 -0.016 0.000 5.060 375 T HA -0.239 4.110 4.350 -0.000 0.000 0.309 375 T C 0.846 175.538 174.700 -0.013 0.000 1.248 375 T CA 0.937 63.028 62.100 -0.014 0.000 2.322 375 T CB -2.611 66.250 68.868 -0.012 0.000 1.982 375 T HN 1.351 nan 8.240 nan 0.000 0.955 376 S N 0.672 116.363 115.700 -0.015 0.000 2.687 376 S HA 0.074 4.544 4.470 -0.000 0.000 0.248 376 S C 1.039 175.633 174.600 -0.010 0.000 1.390 376 S CA -0.127 58.066 58.200 -0.012 0.000 0.963 376 S CB 0.463 63.655 63.200 -0.013 0.000 0.957 376 S HN 0.568 nan 8.310 nan 0.000 0.584 377 Q N -0.004 119.794 119.800 -0.004 0.000 2.280 377 Q HA 0.182 4.522 4.340 -0.000 0.000 0.201 377 Q C -0.696 175.311 176.000 0.010 0.000 0.890 377 Q CA -0.194 55.609 55.803 -0.000 0.000 0.947 377 Q CB -0.023 28.715 28.738 0.001 0.000 1.081 377 Q HN 0.584 nan 8.270 nan 0.000 0.502 378 D N 1.414 121.819 120.400 0.008 0.000 2.357 378 D HA 0.073 4.713 4.640 -0.000 0.000 0.242 378 D C -0.460 175.850 176.300 0.017 0.000 1.153 378 D CA 0.269 54.285 54.000 0.026 0.000 0.918 378 D CB 0.717 41.521 40.800 0.007 0.000 1.181 378 D HN -0.089 nan 8.370 nan 0.000 0.435 379 D N 0.522 120.961 120.400 0.064 0.000 2.329 379 D HA 0.269 4.909 4.640 -0.000 0.000 0.232 379 D C -0.464 175.790 176.300 -0.076 0.000 1.088 379 D CA -0.194 53.810 54.000 0.007 0.000 0.835 379 D CB 0.603 41.505 40.800 0.169 0.000 1.078 379 D HN 0.174 nan 8.370 nan 0.000 0.495 380 c N 2.602 120.985 118.600 -0.361 0.000 2.562 380 c HA 0.734 5.303 4.570 -0.000 0.000 0.332 380 c C -0.681 173.010 174.090 -0.666 0.000 1.201 380 c CA -0.761 55.375 56.329 -0.323 0.000 1.803 380 c CB 0.396 42.812 42.510 -0.157 0.000 2.328 380 c HN 0.560 nan 8.230 nan 0.000 0.500 381 Y N -0.593 119.761 120.300 0.090 0.000 2.638 381 Y HA 0.556 5.106 4.550 -0.000 0.000 0.335 381 Y C -0.189 175.805 175.900 0.158 0.000 1.155 381 Y CA -1.022 57.157 58.100 0.132 0.000 1.046 381 Y CB 1.187 39.749 38.460 0.170 0.000 1.303 381 Y HN 0.447 nan 8.280 nan 0.000 0.460 382 K N 0.832 121.420 120.400 0.313 0.000 2.259 382 K HA 0.434 4.754 4.320 -0.000 0.000 0.249 382 K C -1.587 175.121 176.600 0.181 0.000 0.942 382 K CA -0.987 55.429 56.287 0.214 0.000 0.816 382 K CB 2.057 34.625 32.500 0.113 0.000 1.155 382 K HN 0.533 nan 8.250 nan 0.000 0.428 383 F N 1.984 121.760 119.950 -0.290 0.000 2.466 383 F HA 0.182 4.709 4.527 -0.000 0.000 0.363 383 F C 0.364 176.115 175.800 -0.081 0.000 1.109 383 F CA -0.652 57.128 58.000 -0.366 0.000 1.161 383 F CB 0.429 38.840 39.000 -0.983 0.000 1.117 383 F HN 0.595 nan 8.300 nan 0.000 0.539 384 A N 8.208 130.890 122.820 -0.229 0.000 2.929 384 A HA 0.422 4.742 4.320 -0.000 0.000 0.279 384 A C -0.030 177.372 177.584 -0.304 0.000 1.418 384 A CA -0.206 51.723 52.037 -0.180 0.000 1.035 384 A CB -1.212 17.779 19.000 -0.014 0.000 1.047 384 A HN 0.627 nan 8.150 nan 0.000 0.609 385 I N 0.157 120.354 120.570 -0.621 0.000 2.499 385 I HA 0.363 4.533 4.170 -0.000 0.000 0.288 385 I C -0.492 175.570 176.117 -0.092 0.000 1.048 385 I CA -0.210 60.846 61.300 -0.406 0.000 1.062 385 I CB 2.338 39.963 38.000 -0.624 0.000 1.238 385 I HN 0.119 nan 8.210 nan 0.000 0.426 386 S N 4.063 119.736 115.700 -0.045 0.000 2.632 386 S HA 0.407 4.877 4.470 -0.000 0.000 0.289 386 S C -0.806 173.496 174.600 -0.497 0.000 1.115 386 S CA -0.705 57.355 58.200 -0.233 0.000 0.889 386 S CB 2.276 65.374 63.200 -0.170 0.000 1.116 386 S HN 0.617 nan 8.310 nan 0.000 0.486 387 Q N 0.969 120.197 119.800 -0.954 0.000 2.327 387 Q HA 0.506 4.845 4.340 -0.000 0.000 0.254 387 Q C -0.692 175.128 176.000 -0.300 0.000 0.952 387 Q CA -0.059 55.295 55.803 -0.749 0.000 0.884 387 Q CB 0.902 29.169 28.738 -0.785 0.000 1.224 387 Q HN 0.623 nan 8.270 nan 0.000 0.422 388 S N 0.812 116.412 115.700 -0.165 0.000 2.568 388 S HA 0.441 4.910 4.470 -0.000 0.000 0.293 388 S C -0.208 174.332 174.600 -0.099 0.000 1.089 388 S CA -0.204 57.926 58.200 -0.117 0.000 0.945 388 S CB 1.593 64.734 63.200 -0.099 0.000 1.077 388 S HN 0.700 nan 8.310 nan 0.000 0.485 389 S N 0.629 116.266 115.700 -0.105 0.000 2.701 389 S HA 0.167 4.637 4.470 -0.000 0.000 0.242 389 S C 0.525 175.024 174.600 -0.168 0.000 1.025 389 S CA 0.327 58.460 58.200 -0.111 0.000 1.016 389 S CB -0.098 63.061 63.200 -0.067 0.000 0.977 389 S HN 0.888 nan 8.310 nan 0.000 0.546 390 T N -1.645 112.805 114.554 -0.174 0.000 3.380 390 T HA 0.638 4.987 4.350 -0.000 0.000 0.289 390 T C 0.828 175.383 174.700 -0.241 0.000 1.012 390 T CA 0.032 62.011 62.100 -0.202 0.000 0.944 390 T CB 0.040 68.817 68.868 -0.152 0.000 1.172 390 T HN 1.305 nan 8.240 nan 0.000 0.502 391 G N 1.148 109.796 108.800 -0.254 0.000 2.685 391 G HA2 -0.054 3.906 3.960 -0.000 0.000 0.387 391 G HA3 -0.054 3.906 3.960 -0.000 0.000 0.387 391 G C -0.450 174.375 174.900 -0.125 0.000 1.324 391 G CA -0.638 44.338 45.100 -0.207 0.000 0.878 391 G HN 0.518 nan 8.290 nan 0.000 0.527 392 T N 0.115 114.624 114.554 -0.076 0.000 2.869 392 T HA 0.503 4.853 4.350 -0.000 0.000 0.295 392 T C 0.297 174.962 174.700 -0.059 0.000 0.987 392 T CA 0.097 62.174 62.100 -0.039 0.000 1.109 392 T CB 1.369 70.236 68.868 -0.001 0.000 0.932 392 T HN 1.108 nan 8.240 nan 0.000 0.518 393 V N 5.162 125.053 119.914 -0.039 0.000 2.376 393 V HA 0.313 4.433 4.120 -0.000 0.000 0.287 393 V C -0.010 176.092 176.094 0.014 0.000 1.015 393 V CA -0.675 61.610 62.300 -0.025 0.000 0.834 393 V CB 1.352 33.155 31.823 -0.033 0.000 1.001 393 V HN 0.904 nan 8.190 nan 0.000 0.428 394 M N 4.626 124.251 119.600 0.043 0.000 2.497 394 M HA 0.353 4.832 4.480 -0.000 0.000 0.336 394 M C 1.024 177.386 176.300 0.104 0.000 1.378 394 M CA 0.144 55.487 55.300 0.072 0.000 1.375 394 M CB 0.474 33.128 32.600 0.091 0.000 1.337 394 M HN 0.791 nan 8.290 nan 0.000 0.461 395 G N 1.051 109.902 108.800 0.086 0.000 2.553 395 G HA2 0.427 4.387 3.960 -0.000 0.000 0.278 395 G HA3 0.427 4.387 3.960 -0.000 0.000 0.278 395 G C 0.904 175.879 174.900 0.125 0.000 1.349 395 G CA 0.000 45.158 45.100 0.096 0.000 1.037 395 G HN 0.743 nan 8.290 nan 0.000 0.508 396 A N -1.055 121.842 122.820 0.129 0.000 1.917 396 A HA -0.084 4.236 4.320 -0.000 0.000 0.219 396 A C 2.605 180.281 177.584 0.152 0.000 1.182 396 A CA 3.136 55.268 52.037 0.160 0.000 0.633 396 A CB -1.023 18.110 19.000 0.221 0.000 0.819 396 A HN 1.374 nan 8.150 nan 0.000 0.448 397 V N -2.242 117.751 119.914 0.132 0.000 2.594 397 V HA -0.177 3.942 4.120 -0.000 0.000 0.253 397 V C 2.053 178.227 176.094 0.134 0.000 1.069 397 V CA 1.696 64.069 62.300 0.121 0.000 1.082 397 V CB -0.865 31.019 31.823 0.103 0.000 0.680 397 V HN 0.415 nan 8.190 nan 0.000 0.469 398 I N -0.079 120.587 120.570 0.161 0.000 2.277 398 I HA -0.037 4.133 4.170 -0.000 0.000 0.243 398 I C 2.653 178.964 176.117 0.323 0.000 1.094 398 I CA 1.672 63.112 61.300 0.233 0.000 1.393 398 I CB -0.977 37.144 38.000 0.202 0.000 1.078 398 I HN 0.315 nan 8.210 nan 0.000 0.417 399 M N 0.156 119.912 119.600 0.261 0.000 2.279 399 M HA -0.192 4.288 4.480 -0.000 0.000 0.264 399 M C 1.877 178.276 176.300 0.165 0.000 1.062 399 M CA 1.408 56.868 55.300 0.267 0.000 1.099 399 M CB -0.484 32.219 32.600 0.172 0.000 1.394 399 M HN 0.217 nan 8.290 nan 0.000 0.426 400 E N 0.028 120.279 120.200 0.085 0.000 2.265 400 E HA -0.117 4.233 4.350 -0.000 0.000 0.196 400 E C 1.991 178.545 176.600 -0.077 0.000 0.996 400 E CA 0.866 57.268 56.400 0.002 0.000 0.832 400 E CB -0.155 29.563 29.700 0.029 0.000 0.756 400 E HN 0.627 nan 8.360 nan 0.000 0.491 401 G N -0.200 108.466 108.800 -0.222 0.000 2.777 401 G HA2 0.041 4.001 3.960 -0.000 0.000 0.211 401 G HA3 0.041 4.001 3.960 -0.000 0.000 0.211 401 G C 0.152 174.370 174.900 -1.137 0.000 1.149 401 G CA 0.029 44.696 45.100 -0.722 0.000 0.785 401 G HN -0.004 nan 8.290 nan 0.000 0.536 402 F N -2.380 117.608 119.950 0.063 0.000 2.629 402 F HA 0.497 5.024 4.527 -0.000 0.000 0.316 402 F C -0.926 174.940 175.800 0.111 0.000 1.081 402 F CA -1.898 56.154 58.000 0.087 0.000 0.954 402 F CB 1.307 40.405 39.000 0.164 0.000 1.337 402 F HN -0.116 nan 8.300 nan 0.000 0.474 403 Y N 2.108 122.483 120.300 0.124 0.000 2.350 403 Y HA 0.651 5.201 4.550 -0.000 0.000 0.340 403 Y C -0.979 174.822 175.900 -0.164 0.000 1.006 403 Y CA -1.564 56.529 58.100 -0.011 0.000 1.166 403 Y CB 0.762 39.218 38.460 -0.007 0.000 1.168 403 Y HN 0.310 nan 8.280 nan 0.000 0.502 404 V N 7.350 127.018 119.914 -0.410 0.000 2.384 404 V HA 0.377 4.497 4.120 -0.000 0.000 0.287 404 V C -0.648 174.916 176.094 -0.884 0.000 1.020 404 V CA -1.036 60.802 62.300 -0.770 0.000 0.850 404 V CB 1.393 32.829 31.823 -0.646 0.000 0.987 404 V HN 0.541 nan 8.190 nan 0.000 0.436 405 V N 5.496 124.802 119.914 -1.013 0.000 2.350 405 V HA 0.411 4.530 4.120 -0.000 0.000 0.276 405 V C -0.411 175.179 176.094 -0.839 0.000 1.028 405 V CA -0.282 61.549 62.300 -0.783 0.000 0.860 405 V CB 0.982 32.458 31.823 -0.579 0.000 0.990 405 V HN 0.719 nan 8.190 nan 0.000 0.453 406 F N 2.848 122.292 119.950 -0.843 0.000 2.499 406 F HA 0.274 4.800 4.527 -0.000 0.000 0.353 406 F C 0.864 176.296 175.800 -0.614 0.000 1.196 406 F CA -0.436 56.998 58.000 -0.944 0.000 1.244 406 F CB 0.419 38.295 39.000 -1.873 0.000 1.577 406 F HN 0.433 nan 8.300 nan 0.000 0.614 407 D N 2.853 123.123 120.400 -0.216 0.000 2.551 407 D HA 0.078 4.717 4.640 -0.000 0.000 0.223 407 D C 1.420 177.735 176.300 0.024 0.000 1.144 407 D CA 0.124 54.075 54.000 -0.081 0.000 1.025 407 D CB 0.237 40.999 40.800 -0.064 0.000 1.085 407 D HN 0.438 nan 8.370 nan 0.000 0.506 408 R N 1.557 122.104 120.500 0.078 0.000 2.096 408 R HA -0.109 4.231 4.340 -0.000 0.000 0.235 408 R C 2.131 178.537 176.300 0.178 0.000 1.127 408 R CA 1.402 57.642 56.100 0.232 0.000 0.968 408 R CB -0.058 30.413 30.300 0.286 0.000 0.861 408 R HN 0.349 nan 8.270 nan 0.000 0.440 409 A N 1.204 124.096 122.820 0.121 0.000 1.940 409 A HA -0.157 4.163 4.320 -0.000 0.000 0.219 409 A C 1.731 179.343 177.584 0.047 0.000 1.176 409 A CA 1.336 53.425 52.037 0.088 0.000 0.631 409 A CB -0.189 18.852 19.000 0.069 0.000 0.814 409 A HN 0.230 nan 8.150 nan 0.000 0.446 410 R N -1.604 118.904 120.500 0.013 0.000 2.507 410 R HA 0.223 4.563 4.340 -0.000 0.000 0.298 410 R C -0.045 176.254 176.300 -0.002 0.000 0.999 410 R CA 0.109 56.194 56.100 -0.025 0.000 1.082 410 R CB 0.088 30.324 30.300 -0.107 0.000 1.246 410 R HN 0.462 nan 8.270 nan 0.000 0.553 411 K N 2.108 122.542 120.400 0.057 0.000 3.278 411 K HA -0.240 4.079 4.320 -0.000 0.000 0.270 411 K C -1.045 175.611 176.600 0.093 0.000 0.955 411 K CA 0.834 57.177 56.287 0.093 0.000 0.723 411 K CB -0.630 31.904 32.500 0.055 0.000 1.382 411 K HN 0.460 nan 8.250 nan 0.000 0.461 412 R N -0.136 120.417 120.500 0.088 0.000 2.734 412 R HA 0.609 4.949 4.340 -0.000 0.000 0.271 412 R C -0.935 175.420 176.300 0.093 0.000 1.021 412 R CA -1.158 55.008 56.100 0.111 0.000 0.893 412 R CB 1.115 31.452 30.300 0.061 0.000 1.244 412 R HN 0.073 nan 8.270 nan 0.000 0.464 413 I N 1.159 121.791 120.570 0.105 0.000 2.436 413 I HA 0.438 4.608 4.170 -0.000 0.000 0.289 413 I C 0.110 176.124 176.117 -0.171 0.000 1.010 413 I CA -0.919 60.270 61.300 -0.184 0.000 1.098 413 I CB 2.240 40.063 38.000 -0.294 0.000 1.266 413 I HN 0.867 nan 8.210 nan 0.000 0.434 414 G N 5.297 113.766 108.800 -0.551 0.000 2.389 414 G HA2 0.712 4.671 3.960 -0.000 0.000 0.317 414 G HA3 0.712 4.671 3.960 -0.000 0.000 0.317 414 G C -1.283 173.061 174.900 -0.926 0.000 1.137 414 G CA -0.202 44.297 45.100 -1.003 0.000 0.870 414 G HN 0.337 nan 8.290 nan 0.000 0.496 415 F N 0.353 119.966 119.950 -0.561 0.000 2.556 415 F HA 0.726 5.253 4.527 -0.000 0.000 0.314 415 F C 0.370 176.017 175.800 -0.256 0.000 1.106 415 F CA -0.572 57.220 58.000 -0.346 0.000 0.911 415 F CB 2.753 41.593 39.000 -0.267 0.000 1.190 415 F HN 0.720 nan 8.300 nan 0.000 0.448 416 A N 1.563 124.423 122.820 0.067 0.000 2.539 416 A HA 0.747 5.067 4.320 -0.000 0.000 0.296 416 A C -1.381 176.405 177.584 0.337 0.000 1.073 416 A CA -0.850 51.266 52.037 0.131 0.000 0.700 416 A CB 1.159 20.090 19.000 -0.115 0.000 1.296 416 A HN 0.467 nan 8.150 nan 0.000 0.405 417 V N 1.718 121.804 119.914 0.286 0.000 2.617 417 V HA 0.198 4.318 4.120 -0.000 0.000 0.304 417 V C 1.237 177.407 176.094 0.127 0.000 1.040 417 V CA 0.514 62.889 62.300 0.124 0.000 1.149 417 V CB 1.096 32.929 31.823 0.017 0.000 0.914 417 V HN 0.935 nan 8.190 nan 0.000 0.487 418 S N 3.998 119.705 115.700 0.012 0.000 2.564 418 S HA 0.380 4.850 4.470 -0.000 0.000 0.278 418 S C 1.253 175.943 174.600 0.151 0.000 1.333 418 S CA -0.138 58.123 58.200 0.103 0.000 1.048 418 S CB 1.259 64.488 63.200 0.049 0.000 0.900 418 S HN 0.996 nan 8.310 nan 0.000 0.505 419 A N 3.006 125.874 122.820 0.080 0.000 2.209 419 A HA 0.016 4.335 4.320 -0.000 0.000 0.212 419 A C 1.742 179.348 177.584 0.037 0.000 1.158 419 A CA 1.028 53.093 52.037 0.047 0.000 0.742 419 A CB -1.041 17.946 19.000 -0.022 0.000 0.790 419 A HN 1.215 nan 8.150 nan 0.000 0.472 420 c N -0.793 117.832 118.600 0.041 0.000 2.994 420 c HA 0.387 4.956 4.570 -0.000 0.000 0.284 420 c C 0.749 174.844 174.090 0.009 0.000 1.404 420 c CA -0.398 55.933 56.329 0.003 0.000 1.775 420 c CB -1.909 40.590 42.510 -0.018 0.000 2.458 420 c HN 0.650 nan 8.230 nan 0.000 0.593 421 H N 0.432 119.471 119.070 -0.051 0.000 2.615 421 H HA 0.536 5.092 4.556 -0.000 0.000 0.363 421 H C -0.788 174.532 175.328 -0.014 0.000 1.148 421 H CA -0.144 55.856 56.048 -0.080 0.000 1.401 421 H CB 0.946 30.604 29.762 -0.173 0.000 1.461 421 H HN 0.161 nan 8.280 nan 0.000 0.588 422 V N 5.841 125.673 119.914 -0.136 0.000 2.498 422 V HA 0.195 4.315 4.120 -0.000 0.000 0.279 422 V C 0.613 176.558 176.094 -0.248 0.000 1.048 422 V CA -0.089 62.065 62.300 -0.244 0.000 0.967 422 V CB 0.428 32.131 31.823 -0.201 0.000 0.988 422 V HN 1.045 nan 8.190 nan 0.000 0.473 423 H N 2.590 121.416 119.070 -0.407 0.000 2.984 423 H HA 0.685 5.241 4.556 -0.000 0.000 0.277 423 H C -1.487 173.629 175.328 -0.353 0.000 1.502 423 H CA -0.847 54.988 56.048 -0.355 0.000 1.195 423 H CB 1.732 31.333 29.762 -0.269 0.000 1.866 423 H HN 0.630 nan 8.280 nan 0.000 0.594 424 D N -1.332 118.961 120.400 -0.178 0.000 2.727 424 D HA 0.090 4.730 4.640 -0.000 0.000 0.264 424 D C 1.064 177.302 176.300 -0.103 0.000 1.101 424 D CA -0.558 53.306 54.000 -0.226 0.000 1.122 424 D CB 0.877 41.577 40.800 -0.167 0.000 1.390 424 D HN 0.596 nan 8.370 nan 0.000 0.606 425 E N -0.228 119.786 120.200 -0.310 0.000 2.347 425 E HA -0.093 4.256 4.350 -0.000 0.000 0.196 425 E C 1.004 177.305 176.600 -0.498 0.000 1.008 425 E CA 0.936 57.059 56.400 -0.461 0.000 0.852 425 E CB -0.435 28.829 29.700 -0.727 0.000 0.783 425 E HN 0.568 nan 8.360 nan 0.000 0.505 426 F N 0.634 120.618 119.950 0.057 0.000 2.622 426 F HA 0.323 4.850 4.527 -0.000 0.000 0.288 426 F C 1.388 177.219 175.800 0.052 0.000 1.120 426 F CA -0.245 57.786 58.000 0.052 0.000 1.423 426 F CB 0.517 39.550 39.000 0.054 0.000 1.127 426 F HN -0.240 nan 8.300 nan 0.000 0.588 427 R N -0.674 119.943 120.500 0.195 0.000 2.808 427 R HA 0.588 4.928 4.340 -0.000 0.000 0.272 427 R C -0.934 175.418 176.300 0.087 0.000 0.995 427 R CA -0.608 55.572 56.100 0.133 0.000 0.917 427 R CB 2.231 32.614 30.300 0.138 0.000 1.217 427 R HN -0.170 nan 8.270 nan 0.000 0.471 428 T N -0.314 114.272 114.554 0.052 0.000 2.896 428 T HA 0.651 5.000 4.350 -0.000 0.000 0.297 428 T C -0.879 173.846 174.700 0.041 0.000 1.108 428 T CA -0.426 61.703 62.100 0.049 0.000 1.004 428 T CB 1.618 70.442 68.868 -0.074 0.000 1.159 428 T HN 0.671 nan 8.240 nan 0.000 0.499 429 A N 1.643 124.440 122.820 -0.038 0.000 2.346 429 A HA 0.826 5.145 4.320 -0.000 0.000 0.252 429 A C 0.385 177.888 177.584 -0.135 0.000 1.089 429 A CA 0.131 52.035 52.037 -0.221 0.000 0.797 429 A CB -0.269 18.312 19.000 -0.698 0.000 1.047 429 A HN 1.560 nan 8.150 nan 0.000 0.494 430 A N -0.438 122.404 122.820 0.035 0.000 2.606 430 A HA 0.655 4.975 4.320 -0.000 0.000 0.293 430 A C -1.378 176.297 177.584 0.151 0.000 1.082 430 A CA -0.395 51.686 52.037 0.073 0.000 0.685 430 A CB 1.391 20.411 19.000 0.033 0.000 1.284 430 A HN 1.428 nan 8.150 nan 0.000 0.408 431 V N 1.598 121.573 119.914 0.102 0.000 2.488 431 V HA 0.527 4.647 4.120 -0.000 0.000 0.293 431 V C -0.657 175.390 176.094 -0.079 0.000 1.027 431 V CA -0.272 62.046 62.300 0.031 0.000 0.862 431 V CB 1.159 33.067 31.823 0.142 0.000 1.008 431 V HN 0.948 nan 8.190 nan 0.000 0.428 432 E N 2.421 122.473 120.200 -0.245 0.000 2.367 432 E HA 0.880 5.230 4.350 -0.000 0.000 0.273 432 E C -0.073 176.138 176.600 -0.648 0.000 0.903 432 E CA -0.766 55.443 56.400 -0.320 0.000 0.764 432 E CB 3.019 32.676 29.700 -0.072 0.000 1.252 432 E HN 0.860 nan 8.360 nan 0.000 0.446 433 G N 1.235 109.517 108.800 -0.863 0.000 0.000 433 G HA2 0.447 4.406 3.960 -0.000 0.000 0.000 433 G HA3 0.447 4.406 3.960 -0.000 0.000 0.000 433 G C -2.977 171.591 174.900 -0.554 0.000 0.000 433 G CA -0.738 43.682 45.100 -1.134 0.000 0.000 433 G HN 0.382 nan 8.290 nan 0.000 0.000 434 P HA 0.795 nan 4.420 nan 0.000 0.285 434 P C -1.593 175.345 177.300 -0.603 0.000 1.285 434 P CA -0.620 62.283 63.100 -0.329 0.000 0.854 434 P CB 1.653 33.427 31.700 0.122 0.000 1.180 435 F N -1.297 118.681 119.950 0.045 0.000 2.565 435 F HA 0.290 4.817 4.527 -0.000 0.000 0.313 435 F C 0.128 175.968 175.800 0.067 0.000 1.091 435 F CA -1.127 56.913 58.000 0.068 0.000 0.915 435 F CB 1.992 41.066 39.000 0.124 0.000 1.208 435 F HN -0.088 nan 8.300 nan 0.000 0.453 436 V N 2.258 122.301 119.914 0.215 0.000 2.470 436 V HA 0.369 4.489 4.120 -0.000 0.000 0.276 436 V C -0.196 175.969 176.094 0.119 0.000 1.040 436 V CA 0.181 62.563 62.300 0.136 0.000 1.008 436 V CB 0.802 32.680 31.823 0.092 0.000 0.990 436 V HN 0.829 nan 8.190 nan 0.000 0.477 437 T N 6.574 121.186 114.554 0.097 0.000 2.991 437 T HA 0.575 4.925 4.350 -0.000 0.000 0.303 437 T C -0.485 174.242 174.700 0.046 0.000 1.015 437 T CA -0.473 61.660 62.100 0.055 0.000 1.007 437 T CB 1.209 70.110 68.868 0.054 0.000 1.034 437 T HN 0.316 nan 8.240 nan 0.000 0.446 438 L N 1.900 123.138 121.223 0.026 0.000 2.387 438 L HA 0.483 4.823 4.340 -0.000 0.000 0.266 438 L C 0.109 176.991 176.870 0.019 0.000 1.059 438 L CA -0.926 53.928 54.840 0.024 0.000 0.801 438 L CB 0.511 42.580 42.059 0.016 0.000 1.223 438 L HN 0.642 nan 8.230 nan 0.000 0.456 439 D N 1.255 121.667 120.400 0.021 0.000 2.702 439 D HA -0.230 4.410 4.640 -0.000 0.000 0.233 439 D C 1.051 177.366 176.300 0.023 0.000 1.164 439 D CA 0.838 54.849 54.000 0.018 0.000 0.638 439 D CB -0.522 40.283 40.800 0.009 0.000 1.041 439 D HN 0.569 nan 8.370 nan 0.000 0.422 440 M N -0.555 119.066 119.600 0.033 0.000 2.296 440 M HA -0.135 4.345 4.480 -0.000 0.000 0.265 440 M C 1.951 178.279 176.300 0.046 0.000 1.064 440 M CA 1.268 56.593 55.300 0.041 0.000 1.109 440 M CB -0.080 32.551 32.600 0.052 0.000 1.396 440 M HN 0.078 nan 8.290 nan 0.000 0.430 441 E N 0.424 120.649 120.200 0.041 0.000 2.268 441 E HA -0.167 4.183 4.350 -0.000 0.000 0.195 441 E C 1.144 177.766 176.600 0.037 0.000 0.995 441 E CA 0.691 57.115 56.400 0.040 0.000 0.836 441 E CB -0.054 29.664 29.700 0.030 0.000 0.763 441 E HN 0.471 nan 8.360 nan 0.000 0.491 442 D N -0.102 120.316 120.400 0.029 0.000 2.348 442 D HA -0.071 4.568 4.640 -0.000 0.000 0.216 442 D C 1.432 177.755 176.300 0.038 0.000 0.970 442 D CA 0.493 54.508 54.000 0.024 0.000 0.889 442 D CB -0.033 40.773 40.800 0.011 0.000 0.912 442 D HN 0.247 nan 8.370 nan 0.000 0.524 443 c N 0.759 119.389 118.600 0.050 0.000 2.468 443 c HA 0.171 4.740 4.570 -0.000 0.000 0.277 443 c C 1.655 175.810 174.090 0.108 0.000 1.400 443 c CA -0.288 56.081 56.329 0.067 0.000 1.770 443 c CB -0.913 41.643 42.510 0.077 0.000 1.905 443 c HN 0.203 nan 8.230 nan 0.000 0.519 444 G N -0.894 107.970 108.800 0.107 0.000 2.432 444 G HA2 0.389 4.348 3.960 -0.000 0.000 0.257 444 G HA3 0.389 4.348 3.960 -0.000 0.000 0.257 444 G C -0.963 174.045 174.900 0.180 0.000 1.238 444 G CA 0.057 45.242 45.100 0.143 0.000 0.838 444 G HN 0.406 nan 8.290 nan 0.000 0.547 445 Y N 2.401 122.762 120.300 0.101 0.000 2.352 445 Y HA 0.430 4.980 4.550 -0.000 0.000 0.326 445 Y C 0.251 176.211 175.900 0.100 0.000 1.166 445 Y CA -0.933 57.234 58.100 0.113 0.000 1.182 445 Y CB 1.090 39.662 38.460 0.186 0.000 1.216 445 Y HN 0.497 nan 8.280 nan 0.000 0.474 446 N N 0.000 118.286 118.700 -0.690 0.000 1.763 446 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 446 N CA 0.000 52.755 53.050 -0.491 0.000 0.885 446 N CB 0.000 38.319 38.487 -0.280 0.000 1.341 446 N HN 0.000 nan 8.380 nan 0.000 0.667