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 2pnj_1_B DATA FIRST_RESID 65 DATA SEQUENCE RKPKTGILML NMGGPETLGD VHDFLLRLFL DRDLMTLPIQ NKLAPFIAKR DATA SEQUENCE LTPKIQEQYR RIGGGSPIKI WTSKQGEGMV KLLDELSPNT APHKYYIGFR DATA SEQUENCE YVHPLTEEAI EEMERDGLER AIAFTQYPQY SCSTTGSSLN AIYRYYNQXX DATA SEQUENCE XKPTMKWSTI DRWPTHHLLI QCFADHILKE LDHFPLEKRS EVVILFSAHS DATA SEQUENCE LPMSVVNRGD PYPQEVSATV QKVMERLEYC NPYRLVWQSK VGPMPWLGPQ DATA SEQUENCE TDESIKGLCE RGRKNILLVP IAATSDHIET LYELDIEYSQ VLAKECGVEN DATA SEQUENCE IRRAESLNGN PLFSKALADL VHSHIQSNEL CSKQLTLSCP LCVNPVCRET DATA SEQUENCE KSFFTSQQL 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 65 R HA 0.000 nan 4.340 nan 0.000 0.208 65 R C 0.000 176.287 176.300 -0.021 0.000 0.893 65 R CA 0.000 56.089 56.100 -0.018 0.000 0.921 65 R CB 0.000 30.291 30.300 -0.015 0.000 0.687 66 K N 3.424 123.811 120.400 -0.021 0.000 2.382 66 K HA 0.539 4.861 4.320 0.003 0.000 0.275 66 K C -2.129 174.454 176.600 -0.028 0.000 1.009 66 K CA -0.794 55.481 56.287 -0.020 0.000 0.970 66 K CB -0.321 32.170 32.500 -0.015 0.000 0.934 66 K HN 0.636 nan 8.250 nan 0.000 0.479 67 P HA 0.073 nan 4.420 nan 0.000 0.267 67 P C -0.329 176.947 177.300 -0.041 0.000 1.205 67 P CA 0.128 63.210 63.100 -0.029 0.000 0.765 67 P CB 1.202 32.903 31.700 0.002 0.000 0.828 68 K N 1.876 122.224 120.400 -0.086 0.000 2.214 68 K HA 0.086 4.408 4.320 0.003 0.000 0.201 68 K C 0.000 176.536 176.600 -0.107 0.000 1.049 68 K CA 0.738 56.963 56.287 -0.103 0.000 0.978 68 K CB 0.426 32.841 32.500 -0.141 0.000 0.842 68 K HN 0.383 nan 8.250 nan 0.000 0.474 69 T N 0.695 115.170 114.554 -0.132 0.000 2.815 69 T HA 0.433 4.785 4.350 0.003 0.000 0.289 69 T C -0.472 174.248 174.700 0.034 0.000 1.000 69 T CA -0.850 61.202 62.100 -0.081 0.000 0.958 69 T CB 1.622 70.420 68.868 -0.118 0.000 0.944 69 T HN 0.265 nan 8.240 nan 0.000 0.442 70 G N 2.341 111.166 108.800 0.043 0.000 2.338 70 G HA2 0.595 4.556 3.960 0.003 0.000 0.298 70 G HA3 0.595 4.556 3.960 0.003 0.000 0.298 70 G C -0.485 174.501 174.900 0.143 0.000 1.140 70 G CA -0.595 44.616 45.100 0.185 0.000 0.860 70 G HN 0.686 nan 8.290 nan 0.000 0.470 71 I N 2.441 123.168 120.570 0.262 0.000 2.306 71 I HA 0.161 4.332 4.170 0.003 0.000 0.288 71 I C -0.191 176.125 176.117 0.332 0.000 1.036 71 I CA -0.599 60.857 61.300 0.260 0.000 1.221 71 I CB 1.652 39.809 38.000 0.262 0.000 1.385 71 I HN 0.225 nan 8.210 nan 0.000 0.472 72 L N 8.181 129.577 121.223 0.290 0.000 2.295 72 L HA 0.415 4.757 4.340 0.003 0.000 0.288 72 L C -0.256 176.772 176.870 0.264 0.000 1.079 72 L CA 0.201 55.215 54.840 0.290 0.000 0.830 72 L CB 0.102 42.355 42.059 0.325 0.000 1.200 72 L HN 0.499 nan 8.230 nan 0.000 0.438 73 M N 6.773 126.483 119.600 0.184 0.000 2.084 73 M HA 0.358 4.840 4.480 0.003 0.000 0.351 73 M C -0.874 175.460 176.300 0.057 0.000 1.240 73 M CA -0.112 55.228 55.300 0.067 0.000 1.083 73 M CB 0.725 33.322 32.600 -0.004 0.000 1.593 73 M HN 0.403 nan 8.290 nan 0.000 0.463 74 L N 3.913 125.193 121.223 0.094 0.000 2.307 74 L HA 0.599 4.941 4.340 0.003 0.000 0.284 74 L C -0.019 176.941 176.870 0.150 0.000 1.023 74 L CA -0.390 54.535 54.840 0.142 0.000 0.810 74 L CB 1.173 43.345 42.059 0.188 0.000 1.231 74 L HN 0.741 nan 8.230 nan 0.000 0.423 75 N N 2.151 120.997 118.700 0.244 0.000 2.710 75 N HA 0.222 4.964 4.740 0.003 0.000 0.257 75 N C 0.253 175.960 175.510 0.328 0.000 1.327 75 N CA -0.580 52.609 53.050 0.231 0.000 0.861 75 N CB 2.206 40.836 38.487 0.239 0.000 1.532 75 N HN 0.671 nan 8.380 nan 0.000 0.499 76 M N 1.556 121.346 119.600 0.316 0.000 2.159 76 M HA 0.032 4.514 4.480 0.003 0.000 0.263 76 M C 0.934 177.294 176.300 0.100 0.000 1.063 76 M CA 2.260 57.701 55.300 0.235 0.000 1.110 76 M CB -0.508 32.317 32.600 0.375 0.000 1.374 76 M HN 0.851 nan 8.290 nan 0.000 0.411 77 G N -0.712 107.985 108.800 -0.171 0.000 2.741 77 G HA2 0.030 3.992 3.960 0.003 0.000 0.222 77 G HA3 0.030 3.992 3.960 0.003 0.000 0.222 77 G C -0.251 174.427 174.900 -0.370 0.000 1.364 77 G CA -0.495 44.142 45.100 -0.771 0.000 0.866 77 G HN 0.982 nan 8.290 nan 0.000 0.555 78 G N -1.134 107.325 108.800 -0.569 0.000 2.632 78 G HA2 0.810 4.772 3.960 0.003 0.000 0.292 78 G HA3 0.810 4.772 3.960 0.003 0.000 0.292 78 G C -3.227 171.245 174.900 -0.712 0.000 1.465 78 G CA 0.068 44.724 45.100 -0.740 0.000 0.824 78 G HN 0.826 nan 8.290 nan 0.000 0.509 79 P HA 0.110 nan 4.420 nan 0.000 0.267 79 P C 0.461 177.495 177.300 -0.443 0.000 1.209 79 P CA 0.196 62.910 63.100 -0.644 0.000 0.763 79 P CB 1.827 33.070 31.700 -0.762 0.000 0.816 80 E N 2.248 122.311 120.200 -0.229 0.000 2.152 80 E HA -0.073 4.279 4.350 0.003 0.000 0.192 80 E C 0.434 176.968 176.600 -0.110 0.000 0.983 80 E CA 0.923 57.249 56.400 -0.124 0.000 0.818 80 E CB 0.367 30.041 29.700 -0.043 0.000 0.758 80 E HN 0.632 nan 8.360 nan 0.000 0.467 81 T N -3.929 110.549 114.554 -0.126 0.000 2.864 81 T HA 0.291 4.643 4.350 0.003 0.000 0.289 81 T C 1.154 175.779 174.700 -0.125 0.000 1.082 81 T CA -0.839 61.208 62.100 -0.088 0.000 1.009 81 T CB 0.821 69.663 68.868 -0.043 0.000 1.234 81 T HN -0.029 nan 8.240 nan 0.000 0.526 82 L N 0.518 121.698 121.223 -0.070 0.000 2.079 82 L HA 0.024 4.366 4.340 0.003 0.000 0.210 82 L C 2.860 179.708 176.870 -0.037 0.000 1.081 82 L CA 1.995 56.804 54.840 -0.052 0.000 0.752 82 L CB -1.039 41.016 42.059 -0.006 0.000 0.896 82 L HN 1.028 nan 8.230 nan 0.000 0.433 83 G N -0.847 107.940 108.800 -0.022 0.000 2.509 83 G HA2 -0.202 3.760 3.960 0.003 0.000 0.218 83 G HA3 -0.202 3.760 3.960 0.003 0.000 0.218 83 G C 0.995 175.908 174.900 0.021 0.000 1.124 83 G CA 0.434 45.536 45.100 0.004 0.000 0.776 83 G HN 0.323 nan 8.290 nan 0.000 0.547 84 D N -0.139 120.254 120.400 -0.013 0.000 2.349 84 D HA 0.052 4.694 4.640 0.003 0.000 0.215 84 D C 2.521 178.836 176.300 0.026 0.000 1.016 84 D CA -0.038 53.967 54.000 0.008 0.000 0.870 84 D CB 0.474 41.246 40.800 -0.046 0.000 0.917 84 D HN 0.181 nan 8.370 nan 0.000 0.524 85 V N 0.972 120.886 119.914 -0.001 0.000 2.295 85 V HA -0.251 3.871 4.120 0.003 0.000 0.246 85 V C 2.447 178.642 176.094 0.168 0.000 1.049 85 V CA 1.546 63.881 62.300 0.059 0.000 1.024 85 V CB -0.553 31.282 31.823 0.020 0.000 0.648 85 V HN 0.400 nan 8.190 nan 0.000 0.447 86 H N 0.513 119.624 119.070 0.068 0.000 2.289 86 H HA -0.215 4.342 4.556 0.003 0.000 0.296 86 H C 2.076 177.441 175.328 0.061 0.000 1.091 86 H CA 2.395 58.480 56.048 0.062 0.000 1.274 86 H CB -0.195 29.595 29.762 0.048 0.000 1.364 86 H HN 0.400 nan 8.280 nan 0.000 0.490 87 D N -0.096 120.425 120.400 0.201 0.000 2.178 87 D HA -0.120 4.522 4.640 0.003 0.000 0.202 87 D C 2.097 178.430 176.300 0.054 0.000 0.974 87 D CA 0.693 54.775 54.000 0.137 0.000 0.841 87 D CB -0.712 40.206 40.800 0.197 0.000 0.953 87 D HN 0.377 nan 8.370 nan 0.000 0.478 88 F N 1.399 121.302 119.950 -0.079 0.000 2.075 88 F HA -0.135 4.394 4.527 0.003 0.000 0.297 88 F C 1.951 177.607 175.800 -0.240 0.000 1.113 88 F CA 1.232 59.163 58.000 -0.114 0.000 1.218 88 F CB -0.525 38.402 39.000 -0.121 0.000 0.984 88 F HN -0.122 nan 8.300 nan 0.000 0.472 89 L N -0.181 120.728 121.223 -0.522 0.000 1.989 89 L HA -0.229 4.113 4.340 0.003 0.000 0.211 89 L C 2.548 179.034 176.870 -0.641 0.000 1.071 89 L CA 1.404 55.795 54.840 -0.749 0.000 0.749 89 L CB -1.084 40.765 42.059 -0.350 0.000 0.890 89 L HN 0.329 nan 8.230 nan 0.000 0.431 90 L N 0.144 121.146 121.223 -0.368 0.000 1.997 90 L HA -0.270 4.072 4.340 0.003 0.000 0.216 90 L C 2.773 179.539 176.870 -0.173 0.000 1.074 90 L CA 1.865 56.587 54.840 -0.198 0.000 0.763 90 L CB -0.502 41.459 42.059 -0.164 0.000 0.890 90 L HN 0.090 nan 8.230 nan 0.000 0.434 91 R N -0.762 119.637 120.500 -0.169 0.000 2.091 91 R HA -0.193 4.149 4.340 0.003 0.000 0.238 91 R C 2.379 178.552 176.300 -0.212 0.000 1.136 91 R CA 1.964 58.025 56.100 -0.066 0.000 0.959 91 R CB -0.687 29.671 30.300 0.097 0.000 0.856 91 R HN 0.522 nan 8.270 nan 0.000 0.437 92 L N -0.024 120.785 121.223 -0.690 0.000 2.093 92 L HA -0.099 4.243 4.340 0.003 0.000 0.208 92 L C 1.639 178.125 176.870 -0.641 0.000 1.085 92 L CA 1.419 55.573 54.840 -1.144 0.000 0.755 92 L CB -0.133 40.932 42.059 -1.656 0.000 0.904 92 L HN 0.140 nan 8.230 nan 0.000 0.435 93 F N -0.259 119.498 119.950 -0.321 0.000 2.502 93 F HA -0.098 4.431 4.527 0.003 0.000 0.298 93 F C 2.015 177.748 175.800 -0.112 0.000 1.111 93 F CA 0.299 58.185 58.000 -0.190 0.000 1.445 93 F CB 0.048 38.951 39.000 -0.163 0.000 1.081 93 F HN 0.073 nan 8.300 nan 0.000 0.558 94 L N -0.721 120.530 121.223 0.046 0.000 2.554 94 L HA -0.013 4.329 4.340 0.003 0.000 0.226 94 L C 0.255 177.150 176.870 0.042 0.000 1.137 94 L CA 0.113 54.981 54.840 0.046 0.000 0.863 94 L CB -0.285 41.798 42.059 0.040 0.000 0.985 94 L HN -0.091 nan 8.230 nan 0.000 0.451 95 D N 0.458 120.874 120.400 0.027 0.000 2.336 95 D HA 0.040 4.682 4.640 0.003 0.000 0.249 95 D C 1.123 177.450 176.300 0.044 0.000 1.213 95 D CA -0.132 53.906 54.000 0.064 0.000 0.870 95 D CB 0.849 41.735 40.800 0.144 0.000 1.076 95 D HN -0.086 nan 8.370 nan 0.000 0.483 96 R N 3.009 123.534 120.500 0.042 0.000 2.189 96 R HA -0.034 4.307 4.340 0.003 0.000 0.218 96 R C 0.744 177.058 176.300 0.025 0.000 1.074 96 R CA 0.363 56.482 56.100 0.031 0.000 0.991 96 R CB -0.256 30.061 30.300 0.029 0.000 0.883 96 R HN 0.458 nan 8.270 nan 0.000 0.457 97 D N 0.750 121.170 120.400 0.033 0.000 2.218 97 D HA -0.119 4.523 4.640 0.003 0.000 0.204 97 D C 1.668 177.968 176.300 0.001 0.000 0.976 97 D CA 0.806 54.818 54.000 0.020 0.000 0.853 97 D CB 0.087 40.904 40.800 0.027 0.000 0.939 97 D HN 0.075 nan 8.370 nan 0.000 0.481 98 L N -0.855 120.373 121.223 0.009 0.000 2.221 98 L HA 0.245 4.587 4.340 0.003 0.000 0.202 98 L C 0.643 177.501 176.870 -0.020 0.000 1.074 98 L CA 0.744 55.575 54.840 -0.016 0.000 0.795 98 L CB 0.123 42.173 42.059 -0.014 0.000 0.960 98 L HN -0.001 nan 8.230 nan 0.000 0.458 99 M N -2.122 117.479 119.600 0.002 0.000 2.490 99 M HA 0.453 4.934 4.480 0.003 0.000 0.286 99 M C -1.210 175.100 176.300 0.016 0.000 1.185 99 M CA -0.636 54.670 55.300 0.009 0.000 0.912 99 M CB 1.653 34.276 32.600 0.038 0.000 1.744 99 M HN -0.121 nan 8.290 nan 0.000 0.494 100 T N 1.441 116.000 114.554 0.008 0.000 2.786 100 T HA 0.766 5.118 4.350 0.003 0.000 0.283 100 T C -0.667 174.037 174.700 0.007 0.000 0.992 100 T CA -0.651 61.454 62.100 0.009 0.000 0.954 100 T CB 1.173 70.044 68.868 0.005 0.000 0.934 100 T HN 0.693 nan 8.240 nan 0.000 0.440 101 L N 3.593 124.821 121.223 0.008 0.000 2.334 101 L HA 0.570 4.912 4.340 0.003 0.000 0.273 101 L C -2.285 174.584 176.870 -0.001 0.000 1.013 101 L CA -2.774 52.065 54.840 -0.000 0.000 0.816 101 L CB 1.772 43.826 42.059 -0.009 0.000 1.278 101 L HN 0.400 nan 8.230 nan 0.000 0.431 102 P HA 0.093 nan 4.420 nan 0.000 0.266 102 P C 0.103 177.400 177.300 -0.005 0.000 1.195 102 P CA -0.179 62.918 63.100 -0.005 0.000 0.768 102 P CB 0.181 31.876 31.700 -0.008 0.000 0.838 103 I N -1.422 119.145 120.570 -0.005 0.000 3.815 103 I HA -0.348 3.824 4.170 0.003 0.000 0.126 103 I C 1.065 177.183 176.117 0.001 0.000 1.050 103 I CA 0.697 61.994 61.300 -0.005 0.000 2.736 103 I CB -1.709 36.282 38.000 -0.015 0.000 1.417 103 I HN 0.422 nan 8.210 nan 0.000 0.341 104 Q N 2.187 121.992 119.800 0.008 0.000 2.124 104 Q HA -0.205 4.137 4.340 0.003 0.000 0.202 104 Q C 1.776 177.792 176.000 0.027 0.000 0.977 104 Q CA 2.281 58.094 55.803 0.016 0.000 0.850 104 Q CB 0.061 28.812 28.738 0.021 0.000 0.901 104 Q HN 0.817 nan 8.270 nan 0.000 0.429 105 N N 0.157 118.873 118.700 0.026 0.000 2.364 105 N HA -0.136 4.606 4.740 0.003 0.000 0.183 105 N C 1.167 176.698 175.510 0.036 0.000 1.022 105 N CA 1.061 54.131 53.050 0.032 0.000 0.883 105 N CB 0.015 38.517 38.487 0.025 0.000 0.965 105 N HN 0.141 nan 8.380 nan 0.000 0.438 106 K N 0.084 120.499 120.400 0.025 0.000 2.168 106 K HA 0.271 4.593 4.320 0.003 0.000 0.201 106 K C 1.725 178.355 176.600 0.050 0.000 1.049 106 K CA 0.299 56.599 56.287 0.021 0.000 0.974 106 K CB 0.141 32.633 32.500 -0.013 0.000 0.792 106 K HN 0.006 nan 8.250 nan 0.000 0.463 107 L N 0.073 121.322 121.223 0.043 0.000 2.179 107 L HA 0.050 4.392 4.340 0.003 0.000 0.208 107 L C 2.327 179.230 176.870 0.056 0.000 1.096 107 L CA 0.899 55.786 54.840 0.078 0.000 0.779 107 L CB -0.487 41.588 42.059 0.027 0.000 0.922 107 L HN 0.195 nan 8.230 nan 0.000 0.443 108 A N 1.064 123.904 122.820 0.034 0.000 1.883 108 A HA -0.131 4.191 4.320 0.003 0.000 0.217 108 A C -0.085 177.547 177.584 0.079 0.000 1.186 108 A CA 1.711 53.778 52.037 0.050 0.000 0.624 108 A CB -1.783 17.283 19.000 0.110 0.000 0.822 108 A HN 0.270 nan 8.150 nan 0.000 0.444 109 P HA -0.128 nan 4.420 nan 0.000 0.217 109 P C 1.409 178.808 177.300 0.165 0.000 1.150 109 P CA 0.941 64.126 63.100 0.140 0.000 0.832 109 P CB -0.127 31.669 31.700 0.160 0.000 0.787 110 F N 0.442 120.395 119.950 0.005 0.000 2.098 110 F HA -0.087 4.442 4.527 0.003 0.000 0.294 110 F C 2.034 177.804 175.800 -0.050 0.000 1.107 110 F CA 1.250 59.244 58.000 -0.011 0.000 1.234 110 F CB -0.919 38.063 39.000 -0.030 0.000 1.002 110 F HN -0.273 nan 8.300 nan 0.000 0.472 111 I N 0.552 120.967 120.570 -0.258 0.000 2.208 111 I HA -0.329 3.843 4.170 0.003 0.000 0.245 111 I C 2.671 178.640 176.117 -0.247 0.000 1.097 111 I CA 1.305 62.331 61.300 -0.457 0.000 1.363 111 I CB -1.178 36.360 38.000 -0.769 0.000 1.051 111 I HN 0.240 nan 8.210 nan 0.000 0.413 112 A N 0.615 123.407 122.820 -0.046 0.000 1.933 112 A HA -0.179 4.143 4.320 0.003 0.000 0.218 112 A C 2.360 179.931 177.584 -0.023 0.000 1.175 112 A CA 1.436 53.484 52.037 0.019 0.000 0.628 112 A CB -0.308 18.575 19.000 -0.196 0.000 0.814 112 A HN 0.225 nan 8.150 nan 0.000 0.444 113 K N -0.017 120.392 120.400 0.014 0.000 2.062 113 K HA -0.118 4.204 4.320 0.003 0.000 0.205 113 K C 2.143 178.716 176.600 -0.046 0.000 1.051 113 K CA 1.597 57.935 56.287 0.085 0.000 0.941 113 K CB -0.320 32.239 32.500 0.097 0.000 0.719 113 K HN 0.732 nan 8.250 nan 0.000 0.440 114 R N 0.526 120.897 120.500 -0.215 0.000 2.148 114 R HA 0.026 4.368 4.340 0.003 0.000 0.227 114 R C 2.273 178.513 176.300 -0.101 0.000 1.103 114 R CA 0.887 56.859 56.100 -0.213 0.000 0.983 114 R CB -0.526 29.545 30.300 -0.382 0.000 0.874 114 R HN 0.054 nan 8.270 nan 0.000 0.451 115 L N 0.767 121.956 121.223 -0.057 0.000 2.341 115 L HA 0.023 4.365 4.340 0.003 0.000 0.214 115 L C 1.825 178.721 176.870 0.043 0.000 1.115 115 L CA 0.733 55.581 54.840 0.014 0.000 0.820 115 L CB -0.351 41.758 42.059 0.084 0.000 0.944 115 L HN 0.234 nan 8.230 nan 0.000 0.452 116 T N 0.789 115.375 114.554 0.054 0.000 2.635 116 T HA -0.140 4.212 4.350 0.003 0.000 0.267 116 T C -0.475 174.264 174.700 0.065 0.000 1.040 116 T CA 1.719 63.869 62.100 0.083 0.000 1.156 116 T CB -1.008 67.941 68.868 0.135 0.000 0.863 116 T HN 0.218 nan 8.240 nan 0.000 0.430 117 P HA -0.045 nan 4.420 nan 0.000 0.216 117 P C 1.584 178.896 177.300 0.021 0.000 1.150 117 P CA 1.998 65.116 63.100 0.029 0.000 0.837 117 P CB -0.177 31.533 31.700 0.017 0.000 0.786 118 K N -0.159 120.250 120.400 0.015 0.000 2.057 118 K HA -0.122 4.200 4.320 0.003 0.000 0.206 118 K C 1.840 178.431 176.600 -0.014 0.000 1.050 118 K CA 1.738 58.024 56.287 -0.002 0.000 0.935 118 K CB -1.683 30.817 32.500 0.000 0.000 0.715 118 K HN 0.044 nan 8.250 nan 0.000 0.439 119 I N 1.456 122.048 120.570 0.038 0.000 2.406 119 I HA -0.127 4.045 4.170 0.003 0.000 0.249 119 I C 2.599 178.814 176.117 0.163 0.000 1.122 119 I CA 0.987 62.345 61.300 0.096 0.000 1.431 119 I CB -1.201 36.915 38.000 0.194 0.000 1.087 119 I HN 0.447 nan 8.210 nan 0.000 0.424 120 Q N 0.540 120.409 119.800 0.115 0.000 2.077 120 Q HA -0.285 4.057 4.340 0.003 0.000 0.206 120 Q C 2.151 178.190 176.000 0.065 0.000 0.989 120 Q CA 2.132 57.994 55.803 0.099 0.000 0.853 120 Q CB -0.111 28.660 28.738 0.055 0.000 0.907 120 Q HN 0.408 nan 8.270 nan 0.000 0.418 121 E N 0.832 121.035 120.200 0.006 0.000 2.085 121 E HA -0.224 4.128 4.350 0.003 0.000 0.194 121 E C 1.817 178.336 176.600 -0.136 0.000 0.994 121 E CA 1.624 58.000 56.400 -0.040 0.000 0.801 121 E CB -0.008 29.669 29.700 -0.039 0.000 0.743 121 E HN 0.331 nan 8.360 nan 0.000 0.453 122 Q N -1.160 118.469 119.800 -0.286 0.000 2.050 122 Q HA -0.180 4.162 4.340 0.003 0.000 0.202 122 Q C 2.060 177.772 176.000 -0.481 0.000 0.980 122 Q CA 1.730 57.104 55.803 -0.715 0.000 0.840 122 Q CB -0.298 27.856 28.738 -0.973 0.000 0.898 122 Q HN 0.459 nan 8.270 nan 0.000 0.424 123 Y N 0.316 120.493 120.300 -0.204 0.000 2.293 123 Y HA -0.168 4.384 4.550 0.003 0.000 0.291 123 Y C 2.486 178.348 175.900 -0.064 0.000 1.137 123 Y CA 1.082 59.117 58.100 -0.109 0.000 1.202 123 Y CB -0.135 38.268 38.460 -0.095 0.000 0.990 123 Y HN 0.038 nan 8.280 nan 0.000 0.537 124 R N 0.431 120.972 120.500 0.068 0.000 2.091 124 R HA -0.173 4.169 4.340 0.003 0.000 0.238 124 R C 2.034 178.352 176.300 0.029 0.000 1.136 124 R CA 1.274 57.398 56.100 0.040 0.000 0.959 124 R CB 0.002 30.316 30.300 0.024 0.000 0.856 124 R HN 0.123 nan 8.270 nan 0.000 0.437 125 R N 0.737 121.244 120.500 0.013 0.000 2.241 125 R HA -0.106 4.236 4.340 0.003 0.000 0.224 125 R C 1.851 178.194 176.300 0.072 0.000 1.101 125 R CA 1.020 57.158 56.100 0.063 0.000 0.995 125 R CB -0.396 30.000 30.300 0.160 0.000 0.870 125 R HN 0.530 nan 8.270 nan 0.000 0.463 126 I N -4.674 115.925 120.570 0.048 0.000 3.974 126 I HA 0.432 4.604 4.170 0.003 0.000 0.334 126 I C 0.754 176.902 176.117 0.053 0.000 1.437 126 I CA 0.373 61.703 61.300 0.049 0.000 1.113 126 I CB 0.816 38.834 38.000 0.031 0.000 1.063 126 I HN 0.065 nan 8.210 nan 0.000 0.400 127 G N 0.973 109.803 108.800 0.049 0.000 2.179 127 G HA2 -0.051 3.911 3.960 0.003 0.000 0.220 127 G HA3 -0.051 3.911 3.960 0.003 0.000 0.220 127 G C 0.939 175.868 174.900 0.047 0.000 0.990 127 G CA -0.355 44.770 45.100 0.042 0.000 0.646 127 G HN 1.409 nan 8.290 nan 0.000 0.517 128 G N -1.893 106.949 108.800 0.071 0.000 2.229 128 G HA2 0.531 4.493 3.960 0.003 0.000 0.189 128 G HA3 0.531 4.493 3.960 0.003 0.000 0.189 128 G C 1.326 176.270 174.900 0.074 0.000 1.000 128 G CA 0.883 46.022 45.100 0.065 0.000 0.663 128 G HN 2.616 nan 8.290 nan 0.000 0.493 129 G N -1.094 107.787 108.800 0.134 0.000 2.321 129 G HA2 0.585 4.547 3.960 0.003 0.000 0.296 129 G HA3 0.585 4.547 3.960 0.003 0.000 0.296 129 G C -0.877 174.148 174.900 0.208 0.000 1.287 129 G CA 0.664 45.831 45.100 0.113 0.000 0.846 129 G HN 1.303 nan 8.290 nan 0.000 0.508 130 S N 0.691 116.456 115.700 0.109 0.000 2.499 130 S HA 0.610 5.082 4.470 0.003 0.000 0.279 130 S C -1.090 173.551 174.600 0.067 0.000 1.219 130 S CA -1.159 57.127 58.200 0.145 0.000 1.062 130 S CB 1.411 64.656 63.200 0.076 0.000 0.978 130 S HN 0.450 nan 8.310 nan 0.000 0.489 131 P HA 0.133 nan 4.420 nan 0.000 0.249 131 P C 1.196 178.551 177.300 0.091 0.000 1.241 131 P CA 0.198 63.323 63.100 0.041 0.000 0.781 131 P CB -0.060 31.715 31.700 0.124 0.000 1.088 132 I N 0.569 121.219 120.570 0.135 0.000 2.151 132 I HA -0.289 3.883 4.170 0.003 0.000 0.243 132 I C 2.653 178.914 176.117 0.241 0.000 1.080 132 I CA 1.703 63.100 61.300 0.161 0.000 1.339 132 I CB -0.552 37.432 38.000 -0.027 0.000 1.039 132 I HN 0.003 nan 8.210 nan 0.000 0.409 133 K N 1.377 121.910 120.400 0.220 0.000 2.025 133 K HA -0.154 4.168 4.320 0.003 0.000 0.207 133 K C 2.171 178.848 176.600 0.128 0.000 1.049 133 K CA 1.433 57.910 56.287 0.317 0.000 0.933 133 K CB -0.083 32.600 32.500 0.305 0.000 0.714 133 K HN 0.211 nan 8.250 nan 0.000 0.438 134 I N -0.257 120.301 120.570 -0.019 0.000 2.163 134 I HA -0.300 3.872 4.170 0.003 0.000 0.243 134 I C 1.981 177.998 176.117 -0.166 0.000 1.085 134 I CA 1.651 62.844 61.300 -0.177 0.000 1.347 134 I CB -0.306 37.457 38.000 -0.394 0.000 1.044 134 I HN 0.352 nan 8.210 nan 0.000 0.408 135 W N 0.477 121.800 121.300 0.038 0.000 2.388 135 W HA -0.165 4.497 4.660 0.004 0.000 0.294 135 W C 2.749 179.272 176.519 0.008 0.000 1.212 135 W CA 1.016 58.371 57.345 0.016 0.000 1.271 135 W CB -0.694 28.766 29.460 0.001 0.000 1.126 135 W HN -0.015 nan 8.180 nan 0.000 0.535 136 T N -0.458 114.244 114.554 0.247 0.000 2.777 136 T HA -0.181 4.171 4.350 0.003 0.000 0.266 136 T C 1.821 176.495 174.700 -0.044 0.000 1.040 136 T CA 1.717 63.891 62.100 0.124 0.000 1.141 136 T CB -0.577 68.397 68.868 0.177 0.000 0.868 136 T HN -0.003 nan 8.240 nan 0.000 0.444 137 S N 1.023 116.712 115.700 -0.018 0.000 2.353 137 S HA -0.109 4.363 4.470 0.003 0.000 0.222 137 S C 2.064 176.545 174.600 -0.198 0.000 1.035 137 S CA 1.031 59.172 58.200 -0.098 0.000 1.025 137 S CB -0.247 62.977 63.200 0.040 0.000 0.902 137 S HN 0.344 nan 8.310 nan 0.000 0.440 138 K N 1.104 121.474 120.400 -0.049 0.000 2.057 138 K HA -0.119 4.203 4.320 0.003 0.000 0.207 138 K C 2.198 178.778 176.600 -0.033 0.000 1.049 138 K CA 1.411 57.694 56.287 -0.006 0.000 0.931 138 K CB -0.295 32.267 32.500 0.102 0.000 0.714 138 K HN 0.412 nan 8.250 nan 0.000 0.440 139 Q N -0.885 118.919 119.800 0.005 0.000 2.124 139 Q HA -0.108 4.234 4.340 0.003 0.000 0.202 139 Q C 2.093 177.959 176.000 -0.224 0.000 0.977 139 Q CA 1.614 57.400 55.803 -0.028 0.000 0.850 139 Q CB -0.266 28.538 28.738 0.109 0.000 0.901 139 Q HN 0.471 nan 8.270 nan 0.000 0.429 140 G N 0.520 109.049 108.800 -0.452 0.000 2.402 140 G HA2 -0.254 3.707 3.960 0.003 0.000 0.216 140 G HA3 -0.254 3.707 3.960 0.003 0.000 0.216 140 G C 1.071 175.591 174.900 -0.634 0.000 1.162 140 G CA 0.622 45.249 45.100 -0.790 0.000 0.777 140 G HN 0.275 nan 8.290 nan 0.000 0.539 141 E N -0.023 119.854 120.200 -0.539 0.000 2.049 141 E HA -0.096 4.256 4.350 0.003 0.000 0.198 141 E C 2.724 179.278 176.600 -0.078 0.000 1.007 141 E CA 1.076 57.395 56.400 -0.135 0.000 0.809 141 E CB -0.389 29.277 29.700 -0.057 0.000 0.749 141 E HN 0.358 nan 8.360 nan 0.000 0.450 142 G N 0.839 109.582 108.800 -0.096 0.000 2.418 142 G HA2 -0.309 3.653 3.960 0.003 0.000 0.217 142 G HA3 -0.309 3.653 3.960 0.003 0.000 0.217 142 G C 1.504 176.346 174.900 -0.096 0.000 1.158 142 G CA 0.907 45.964 45.100 -0.072 0.000 0.771 142 G HN 0.193 nan 8.290 nan 0.000 0.545 143 M N 0.361 119.880 119.600 -0.135 0.000 2.065 143 M HA -0.093 4.389 4.480 0.003 0.000 0.259 143 M C 2.537 178.769 176.300 -0.114 0.000 1.069 143 M CA 1.571 56.785 55.300 -0.142 0.000 1.110 143 M CB -0.255 32.254 32.600 -0.152 0.000 1.328 143 M HN 0.093 nan 8.290 nan 0.000 0.405 144 V N 0.998 120.877 119.914 -0.057 0.000 2.332 144 V HA -0.322 3.800 4.120 0.003 0.000 0.248 144 V C 2.377 178.449 176.094 -0.036 0.000 1.055 144 V CA 2.065 64.359 62.300 -0.009 0.000 1.038 144 V CB -0.787 31.098 31.823 0.104 0.000 0.651 144 V HN 0.512 nan 8.190 nan 0.000 0.450 145 K N -0.592 119.788 120.400 -0.032 0.000 2.057 145 K HA -0.132 4.190 4.320 0.003 0.000 0.207 145 K C 2.091 178.655 176.600 -0.060 0.000 1.049 145 K CA 1.396 57.665 56.287 -0.030 0.000 0.931 145 K CB -0.248 32.239 32.500 -0.022 0.000 0.714 145 K HN 0.376 nan 8.250 nan 0.000 0.440 146 L N 0.683 121.854 121.223 -0.088 0.000 2.027 146 L HA -0.192 4.149 4.340 0.003 0.000 0.206 146 L C 2.315 179.080 176.870 -0.174 0.000 1.074 146 L CA 1.071 55.844 54.840 -0.112 0.000 0.745 146 L CB -0.383 41.609 42.059 -0.112 0.000 0.898 146 L HN 0.167 nan 8.230 nan 0.000 0.433 147 L N -0.404 120.667 121.223 -0.254 0.000 2.191 147 L HA -0.218 4.124 4.340 0.003 0.000 0.212 147 L C 2.018 178.650 176.870 -0.397 0.000 1.103 147 L CA 0.801 55.359 54.840 -0.470 0.000 0.769 147 L CB -0.477 41.127 42.059 -0.759 0.000 0.908 147 L HN 0.295 nan 8.230 nan 0.000 0.438 148 D N -0.541 119.780 120.400 -0.131 0.000 2.183 148 D HA -0.133 4.508 4.640 0.003 0.000 0.203 148 D C 2.176 178.471 176.300 -0.008 0.000 0.969 148 D CA 0.839 54.871 54.000 0.054 0.000 0.842 148 D CB 0.121 40.964 40.800 0.072 0.000 0.957 148 D HN 0.242 nan 8.370 nan 0.000 0.484 149 E N 0.199 120.363 120.200 -0.060 0.000 2.086 149 E HA 0.035 4.387 4.350 0.003 0.000 0.190 149 E C 2.461 179.002 176.600 -0.098 0.000 0.975 149 E CA 0.156 56.521 56.400 -0.058 0.000 0.813 149 E CB -0.282 29.389 29.700 -0.048 0.000 0.768 149 E HN 0.316 nan 8.360 nan 0.000 0.457 150 L N 0.122 121.235 121.223 -0.185 0.000 2.156 150 L HA 0.005 4.347 4.340 0.003 0.000 0.208 150 L C 1.405 178.014 176.870 -0.435 0.000 1.095 150 L CA 0.816 55.467 54.840 -0.315 0.000 0.770 150 L CB 0.056 41.834 42.059 -0.468 0.000 0.914 150 L HN -0.084 nan 8.230 nan 0.000 0.439 151 S N -0.509 115.000 115.700 -0.320 0.000 2.128 151 S HA 0.285 4.757 4.470 0.003 0.000 0.157 151 S C -1.764 172.874 174.600 0.064 0.000 1.650 151 S CA -1.216 56.893 58.200 -0.153 0.000 1.269 151 S CB 0.426 63.527 63.200 -0.166 0.000 1.227 151 S HN -0.049 nan 8.310 nan 0.000 0.405 152 P HA -0.009 nan 4.420 nan 0.000 0.225 152 P C 0.679 177.990 177.300 0.019 0.000 1.148 152 P CA 0.774 63.893 63.100 0.032 0.000 0.779 152 P CB 0.069 31.775 31.700 0.010 0.000 0.780 153 N N -0.466 118.249 118.700 0.024 0.000 2.446 153 N HA -0.035 4.706 4.740 0.003 0.000 0.179 153 N C 1.373 176.869 175.510 -0.023 0.000 1.054 153 N CA 1.375 54.427 53.050 0.004 0.000 0.905 153 N CB -0.667 37.829 38.487 0.015 0.000 0.973 153 N HN 0.311 nan 8.380 nan 0.000 0.448 154 T N -3.119 111.421 114.554 -0.024 0.000 3.092 154 T HA 0.497 4.849 4.350 0.003 0.000 0.258 154 T C 0.531 174.938 174.700 -0.488 0.000 1.031 154 T CA -0.560 61.452 62.100 -0.146 0.000 0.925 154 T CB 0.239 69.110 68.868 0.005 0.000 1.036 154 T HN 0.080 nan 8.240 nan 0.000 0.544 155 A N 2.750 125.396 122.820 -0.291 0.000 2.289 155 A HA 0.731 5.053 4.320 0.003 0.000 0.298 155 A C -2.881 174.605 177.584 -0.164 0.000 1.208 155 A CA -1.534 50.330 52.037 -0.289 0.000 0.845 155 A CB 0.424 19.440 19.000 0.026 0.000 1.125 155 A HN 0.291 nan 8.150 nan 0.000 0.517 156 P HA 0.571 nan 4.420 nan 0.000 0.304 156 P C -1.082 176.121 177.300 -0.162 0.000 1.365 156 P CA -0.389 62.662 63.100 -0.081 0.000 0.935 156 P CB 1.212 32.886 31.700 -0.044 0.000 1.091 157 H N 0.460 119.523 119.070 -0.011 0.000 2.488 157 H HA 0.642 5.200 4.556 0.003 0.000 0.347 157 H C 0.116 175.446 175.328 0.002 0.000 1.174 157 H CA -0.183 55.868 56.048 0.004 0.000 1.307 157 H CB 1.195 30.960 29.762 0.005 0.000 1.517 157 H HN 0.233 nan 8.280 nan 0.000 0.554 158 K N 1.611 122.089 120.400 0.130 0.000 2.525 158 K HA 0.232 4.554 4.320 0.003 0.000 0.254 158 K C -1.618 174.984 176.600 0.003 0.000 0.934 158 K CA -0.904 55.371 56.287 -0.021 0.000 0.802 158 K CB 1.268 33.676 32.500 -0.153 0.000 1.295 158 K HN 0.638 nan 8.250 nan 0.000 0.433 159 Y N 1.738 121.950 120.300 -0.146 0.000 2.334 159 Y HA 0.574 5.126 4.550 0.004 0.000 0.328 159 Y C -1.590 174.150 175.900 -0.266 0.000 1.130 159 Y CA -0.698 57.359 58.100 -0.073 0.000 1.163 159 Y CB 0.729 39.159 38.460 -0.050 0.000 1.207 159 Y HN 0.362 nan 8.280 nan 0.000 0.471 160 Y N 3.972 124.281 120.300 0.015 0.000 2.446 160 Y HA 0.565 5.117 4.550 0.003 0.000 0.345 160 Y C -0.409 175.506 175.900 0.025 0.000 0.984 160 Y CA -1.536 56.517 58.100 -0.078 0.000 1.058 160 Y CB 1.726 40.152 38.460 -0.057 0.000 1.220 160 Y HN 0.582 nan 8.280 nan 0.000 0.455 161 I N 2.180 122.795 120.570 0.075 0.000 2.353 161 I HA 0.489 4.661 4.170 0.003 0.000 0.293 161 I C 0.468 176.478 176.117 -0.179 0.000 0.992 161 I CA -0.381 60.839 61.300 -0.134 0.000 1.268 161 I CB 1.236 39.007 38.000 -0.382 0.000 1.387 161 I HN 0.864 nan 8.210 nan 0.000 0.478 162 G N 6.879 115.576 108.800 -0.171 0.000 3.039 162 G HA2 0.503 4.465 3.960 0.003 0.000 0.329 162 G HA3 0.503 4.465 3.960 0.003 0.000 0.329 162 G C -0.704 174.181 174.900 -0.025 0.000 1.361 162 G CA -0.304 44.748 45.100 -0.080 0.000 1.088 162 G HN 0.406 nan 8.290 nan 0.000 0.501 163 F N 0.829 120.792 119.950 0.021 0.000 2.375 163 F HA 0.345 4.874 4.527 0.003 0.000 0.333 163 F C 1.708 177.454 175.800 -0.090 0.000 1.104 163 F CA -1.188 56.809 58.000 -0.006 0.000 1.149 163 F CB 2.003 41.015 39.000 0.019 0.000 1.190 163 F HN 0.381 nan 8.300 nan 0.000 0.533 164 R N 1.454 121.969 120.500 0.025 0.000 2.073 164 R HA -0.063 4.279 4.340 0.003 0.000 0.229 164 R C 0.571 176.567 176.300 -0.507 0.000 1.120 164 R CA 1.794 57.659 56.100 -0.391 0.000 0.967 164 R CB -0.269 29.589 30.300 -0.736 0.000 0.862 164 R HN 0.727 nan 8.270 nan 0.000 0.436 165 Y N -1.364 119.007 120.300 0.118 0.000 2.527 165 Y HA 0.302 4.854 4.550 0.003 0.000 0.247 165 Y C -0.251 175.713 175.900 0.108 0.000 1.138 165 Y CA -0.678 57.470 58.100 0.080 0.000 1.228 165 Y CB 1.087 39.572 38.460 0.041 0.000 1.252 165 Y HN -0.163 nan 8.280 nan 0.000 0.531 166 V N -3.963 116.050 119.914 0.166 0.000 3.130 166 V HA 0.510 4.632 4.120 0.003 0.000 0.310 166 V C -0.487 175.640 176.094 0.056 0.000 1.158 166 V CA -1.622 60.718 62.300 0.067 0.000 1.029 166 V CB 1.107 32.942 31.823 0.020 0.000 1.057 166 V HN 0.059 nan 8.190 nan 0.000 0.436 167 H N 2.272 121.456 119.070 0.189 0.000 2.998 167 H HA 0.229 4.787 4.556 0.003 0.000 0.353 167 H C -2.111 173.378 175.328 0.268 0.000 1.099 167 H CA 0.397 56.552 56.048 0.178 0.000 1.393 167 H CB -0.104 29.724 29.762 0.109 0.000 1.343 167 H HN 0.676 nan 8.280 nan 0.000 0.609 168 P HA -0.226 nan 4.420 nan 0.000 0.235 168 P C -0.536 176.822 177.300 0.096 0.000 1.053 168 P CA 0.780 63.961 63.100 0.135 0.000 0.833 168 P CB -0.144 31.560 31.700 0.007 0.000 0.737 169 L N 2.962 124.238 121.223 0.088 0.000 2.439 169 L HA 0.044 4.386 4.340 0.003 0.000 0.269 169 L C 2.253 179.115 176.870 -0.013 0.000 1.179 169 L CA -0.192 54.664 54.840 0.025 0.000 0.828 169 L CB -0.108 41.939 42.059 -0.021 0.000 1.106 169 L HN 0.274 nan 8.230 nan 0.000 0.467 170 T N 0.144 114.678 114.554 -0.035 0.000 2.680 170 T HA -0.250 4.102 4.350 0.003 0.000 0.268 170 T C 1.499 176.094 174.700 -0.175 0.000 1.033 170 T CA 1.957 64.013 62.100 -0.074 0.000 1.152 170 T CB -0.163 68.658 68.868 -0.078 0.000 0.859 170 T HN 0.579 nan 8.240 nan 0.000 0.452 171 E N 0.876 120.969 120.200 -0.178 0.000 2.107 171 E HA -0.053 4.299 4.350 0.003 0.000 0.191 171 E C 2.327 178.770 176.600 -0.261 0.000 0.982 171 E CA 0.880 57.099 56.400 -0.302 0.000 0.809 171 E CB -0.169 29.496 29.700 -0.059 0.000 0.756 171 E HN 0.626 nan 8.360 nan 0.000 0.459 172 E N 0.407 120.552 120.200 -0.092 0.000 2.072 172 E HA -0.117 4.235 4.350 0.003 0.000 0.191 172 E C 2.054 178.622 176.600 -0.053 0.000 0.985 172 E CA 0.938 57.321 56.400 -0.027 0.000 0.801 172 E CB -0.144 29.593 29.700 0.061 0.000 0.750 172 E HN 0.266 nan 8.360 nan 0.000 0.452 173 A N 1.229 124.011 122.820 -0.064 0.000 1.898 173 A HA -0.142 4.180 4.320 0.003 0.000 0.216 173 A C 2.183 179.662 177.584 -0.176 0.000 1.181 173 A CA 0.963 52.974 52.037 -0.044 0.000 0.620 173 A CB -0.534 18.471 19.000 0.007 0.000 0.819 173 A HN 0.120 nan 8.150 nan 0.000 0.442 174 I N -0.443 119.976 120.570 -0.251 0.000 2.226 174 I HA -0.259 3.913 4.170 0.003 0.000 0.245 174 I C 2.502 178.476 176.117 -0.238 0.000 1.100 174 I CA 1.794 62.919 61.300 -0.292 0.000 1.374 174 I CB -0.352 37.244 38.000 -0.673 0.000 1.057 174 I HN 0.530 nan 8.210 nan 0.000 0.413 175 E N 1.468 121.516 120.200 -0.253 0.000 2.130 175 E HA -0.308 4.044 4.350 0.003 0.000 0.196 175 E C 2.068 178.667 176.600 -0.001 0.000 0.998 175 E CA 1.804 58.191 56.400 -0.022 0.000 0.806 175 E CB -0.168 29.551 29.700 0.031 0.000 0.738 175 E HN 0.470 nan 8.360 nan 0.000 0.459 176 E N -0.528 119.653 120.200 -0.031 0.000 2.112 176 E HA -0.141 4.210 4.350 0.003 0.000 0.190 176 E C 2.046 178.639 176.600 -0.013 0.000 0.979 176 E CA 1.084 57.503 56.400 0.031 0.000 0.814 176 E CB -0.061 29.714 29.700 0.125 0.000 0.762 176 E HN 0.416 nan 8.360 nan 0.000 0.460 177 M N 0.593 120.041 119.600 -0.254 0.000 2.086 177 M HA -0.155 4.327 4.480 0.003 0.000 0.261 177 M C 2.128 178.362 176.300 -0.109 0.000 1.067 177 M CA 1.269 56.334 55.300 -0.391 0.000 1.116 177 M CB -0.185 32.040 32.600 -0.625 0.000 1.348 177 M HN -0.029 nan 8.290 nan 0.000 0.407 178 E N 0.578 120.771 120.200 -0.012 0.000 2.038 178 E HA -0.164 4.188 4.350 0.003 0.000 0.195 178 E C 2.105 178.738 176.600 0.055 0.000 1.000 178 E CA 1.176 57.621 56.400 0.075 0.000 0.803 178 E CB -0.406 29.394 29.700 0.167 0.000 0.750 178 E HN 0.493 nan 8.360 nan 0.000 0.448 179 R N 1.002 121.532 120.500 0.051 0.000 2.133 179 R HA -0.154 4.188 4.340 0.003 0.000 0.247 179 R C 1.446 177.771 176.300 0.042 0.000 1.151 179 R CA 1.217 57.345 56.100 0.048 0.000 0.971 179 R CB -0.490 29.839 30.300 0.048 0.000 0.866 179 R HN 0.200 nan 8.270 nan 0.000 0.447 180 D N -0.442 119.985 120.400 0.046 0.000 2.349 180 D HA 0.057 4.699 4.640 0.003 0.000 0.224 180 D C 0.859 177.176 176.300 0.028 0.000 1.029 180 D CA 0.781 54.812 54.000 0.052 0.000 0.879 180 D CB -0.061 40.805 40.800 0.109 0.000 0.906 180 D HN 0.404 nan 8.370 nan 0.000 0.528 181 G N 1.331 110.142 108.800 0.018 0.000 2.366 181 G HA2 -0.289 3.673 3.960 0.003 0.000 0.299 181 G HA3 -0.289 3.673 3.960 0.003 0.000 0.299 181 G C 0.085 174.978 174.900 -0.012 0.000 1.020 181 G CA -0.273 44.831 45.100 0.007 0.000 1.026 181 G HN 0.166 nan 8.290 nan 0.000 0.512 182 L N -0.151 121.055 121.223 -0.028 0.000 2.514 182 L HA 0.163 4.505 4.340 0.003 0.000 0.280 182 L C 1.747 178.574 176.870 -0.071 0.000 1.223 182 L CA 0.596 55.403 54.840 -0.055 0.000 0.864 182 L CB 0.237 42.240 42.059 -0.093 0.000 1.118 182 L HN 0.517 nan 8.230 nan 0.000 0.494 183 E N 1.829 121.985 120.200 -0.073 0.000 2.106 183 E HA -0.044 4.308 4.350 0.003 0.000 0.192 183 E C 0.412 176.948 176.600 -0.107 0.000 0.984 183 E CA 0.933 57.288 56.400 -0.075 0.000 0.806 183 E CB 0.273 29.935 29.700 -0.065 0.000 0.750 183 E HN 0.332 nan 8.360 nan 0.000 0.458 184 R N -0.270 120.150 120.500 -0.133 0.000 2.574 184 R HA 0.551 4.893 4.340 0.003 0.000 0.288 184 R C -1.796 174.346 176.300 -0.263 0.000 1.004 184 R CA -0.384 55.617 56.100 -0.166 0.000 0.895 184 R CB 2.021 32.265 30.300 -0.092 0.000 1.191 184 R HN -0.006 nan 8.270 nan 0.000 0.444 185 A N 5.325 127.860 122.820 -0.475 0.000 2.318 185 A HA 0.603 4.925 4.320 0.003 0.000 0.317 185 A C -0.635 176.701 177.584 -0.414 0.000 1.159 185 A CA -0.661 50.937 52.037 -0.733 0.000 0.799 185 A CB 0.725 18.633 19.000 -1.821 0.000 1.194 185 A HN 0.661 nan 8.150 nan 0.000 0.479 186 I N 2.404 122.902 120.570 -0.120 0.000 2.355 186 I HA 0.418 4.590 4.170 0.003 0.000 0.288 186 I C 0.683 176.974 176.117 0.290 0.000 0.999 186 I CA -0.369 61.010 61.300 0.132 0.000 1.163 186 I CB 1.949 39.992 38.000 0.072 0.000 1.316 186 I HN 0.708 nan 8.210 nan 0.000 0.454 187 A N 7.673 130.809 122.820 0.527 0.000 2.544 187 A HA 0.260 4.582 4.320 0.003 0.000 0.301 187 A C -0.492 177.296 177.584 0.341 0.000 1.368 187 A CA 0.052 52.406 52.037 0.527 0.000 1.045 187 A CB -0.392 18.965 19.000 0.594 0.000 1.129 187 A HN 0.736 nan 8.150 nan 0.000 0.540 188 F N 3.885 123.917 119.950 0.136 0.000 2.293 188 F HA 0.254 4.782 4.527 0.003 0.000 0.370 188 F C 0.750 176.642 175.800 0.152 0.000 1.090 188 F CA -0.692 57.342 58.000 0.058 0.000 1.133 188 F CB 0.702 39.686 39.000 -0.026 0.000 1.360 188 F HN 0.499 nan 8.300 nan 0.000 0.489 189 T N 3.690 118.541 114.554 0.494 0.000 2.930 189 T HA 0.020 4.371 4.350 0.003 0.000 0.306 189 T C 0.796 175.696 174.700 0.333 0.000 1.045 189 T CA -0.245 62.079 62.100 0.373 0.000 1.134 189 T CB 0.992 70.119 68.868 0.432 0.000 0.961 189 T HN 0.642 nan 8.240 nan 0.000 0.545 190 Q N 3.114 122.992 119.800 0.130 0.000 2.246 190 Q HA 0.124 4.466 4.340 0.003 0.000 0.202 190 Q C -0.934 175.021 176.000 -0.075 0.000 0.883 190 Q CA 0.224 56.075 55.803 0.080 0.000 0.952 190 Q CB 0.165 28.853 28.738 -0.083 0.000 1.078 190 Q HN 0.721 nan 8.270 nan 0.000 0.493 191 Y N 0.908 121.274 120.300 0.111 0.000 2.434 191 Y HA 0.200 4.752 4.550 0.003 0.000 0.341 191 Y C -1.355 174.399 175.900 -0.244 0.000 0.965 191 Y CA -2.280 55.805 58.100 -0.026 0.000 1.205 191 Y CB 1.110 39.580 38.460 0.016 0.000 1.121 191 Y HN 0.032 nan 8.280 nan 0.000 0.507 192 P HA -0.166 nan 4.420 nan 0.000 0.218 192 P C -0.522 176.607 177.300 -0.285 0.000 1.148 192 P CA 1.400 63.880 63.100 -1.033 0.000 0.822 192 P CB 0.306 31.452 31.700 -0.923 0.000 0.784 193 Q N -1.531 118.271 119.800 0.005 0.000 2.316 193 Q HA 0.352 4.694 4.340 0.003 0.000 0.264 193 Q C -0.921 175.260 176.000 0.302 0.000 0.987 193 Q CA -0.663 55.236 55.803 0.161 0.000 0.852 193 Q CB 0.908 29.717 28.738 0.117 0.000 1.287 193 Q HN 0.091 nan 8.270 nan 0.000 0.448 194 Y N 1.440 121.848 120.300 0.180 0.000 2.393 194 Y HA 0.380 4.932 4.550 0.003 0.000 0.338 194 Y C -0.279 175.713 175.900 0.153 0.000 1.029 194 Y CA 0.149 58.336 58.100 0.145 0.000 1.239 194 Y CB 0.791 39.319 38.460 0.113 0.000 1.170 194 Y HN 0.616 nan 8.280 nan 0.000 0.515 195 S N 4.255 119.748 115.700 -0.344 0.000 2.536 195 S HA 0.285 4.757 4.470 0.003 0.000 0.298 195 S C 0.421 174.648 174.600 -0.621 0.000 1.083 195 S CA -0.920 57.072 58.200 -0.347 0.000 0.995 195 S CB 0.788 63.679 63.200 -0.514 0.000 1.058 195 S HN 0.974 nan 8.310 nan 0.000 0.488 196 C N 2.414 121.562 119.300 -0.253 0.000 2.432 196 C HA 0.018 4.480 4.460 0.003 0.000 0.280 196 C C 2.479 177.344 174.990 -0.208 0.000 1.353 196 C CA 0.941 59.867 59.018 -0.153 0.000 1.766 196 C CB -1.625 26.135 27.740 0.033 0.000 1.924 196 C HN 0.927 nan 8.230 nan 0.000 0.509 197 S N -1.296 114.250 115.700 -0.256 0.000 2.631 197 S HA 0.056 4.528 4.470 0.003 0.000 0.217 197 S C 0.901 175.319 174.600 -0.304 0.000 0.958 197 S CA 0.628 58.689 58.200 -0.232 0.000 0.920 197 S CB -0.108 62.954 63.200 -0.230 0.000 0.776 197 S HN 0.605 nan 8.310 nan 0.000 0.517 198 T N 1.454 115.745 114.554 -0.438 0.000 3.216 198 T HA 0.150 4.502 4.350 0.003 0.000 0.167 198 T C 1.652 176.094 174.700 -0.429 0.000 0.905 198 T CA 0.657 62.396 62.100 -0.602 0.000 1.042 198 T CB -0.561 67.717 68.868 -0.983 0.000 1.787 198 T HN 0.238 nan 8.240 nan 0.000 0.355 199 T N 1.483 115.752 114.554 -0.475 0.000 2.665 199 T HA -0.068 4.284 4.350 0.003 0.000 0.268 199 T C 1.954 176.529 174.700 -0.207 0.000 1.035 199 T CA 1.705 63.657 62.100 -0.246 0.000 1.151 199 T CB -0.948 67.751 68.868 -0.281 0.000 0.862 199 T HN 0.493 nan 8.240 nan 0.000 0.438 200 G N 0.699 109.261 108.800 -0.397 0.000 2.446 200 G HA2 -0.240 3.722 3.960 0.003 0.000 0.217 200 G HA3 -0.240 3.722 3.960 0.003 0.000 0.217 200 G C 1.853 176.744 174.900 -0.015 0.000 1.168 200 G CA 1.322 46.384 45.100 -0.064 0.000 0.771 200 G HN 0.549 nan 8.290 nan 0.000 0.551 201 S N 0.208 115.861 115.700 -0.078 0.000 2.383 201 S HA -0.138 4.334 4.470 0.003 0.000 0.229 201 S C 2.583 177.171 174.600 -0.020 0.000 1.030 201 S CA 2.100 60.277 58.200 -0.037 0.000 1.002 201 S CB -0.447 62.722 63.200 -0.051 0.000 0.829 201 S HN 0.268 nan 8.310 nan 0.000 0.467 202 S N 1.090 116.779 115.700 -0.017 0.000 2.368 202 S HA 0.099 4.571 4.470 0.003 0.000 0.224 202 S C 1.766 176.406 174.600 0.067 0.000 1.029 202 S CA 1.370 59.584 58.200 0.024 0.000 0.988 202 S CB -0.438 62.809 63.200 0.079 0.000 0.838 202 S HN 0.525 nan 8.310 nan 0.000 0.462 203 L N 1.540 122.830 121.223 0.112 0.000 2.056 203 L HA -0.117 4.225 4.340 0.003 0.000 0.207 203 L C 2.124 179.102 176.870 0.179 0.000 1.078 203 L CA 0.842 55.807 54.840 0.208 0.000 0.749 203 L CB -0.838 41.364 42.059 0.239 0.000 0.901 203 L HN 0.238 nan 8.230 nan 0.000 0.433 204 N N 0.794 119.570 118.700 0.127 0.000 2.094 204 N HA -0.203 4.539 4.740 0.003 0.000 0.191 204 N C 1.881 177.439 175.510 0.080 0.000 1.023 204 N CA 1.707 54.830 53.050 0.121 0.000 0.857 204 N CB -0.398 38.144 38.487 0.091 0.000 1.013 204 N HN 0.344 nan 8.380 nan 0.000 0.426 205 A N 0.911 123.741 122.820 0.018 0.000 1.933 205 A HA -0.060 4.262 4.320 0.003 0.000 0.218 205 A C 2.315 179.840 177.584 -0.098 0.000 1.175 205 A CA 0.875 52.890 52.037 -0.037 0.000 0.628 205 A CB -0.569 18.400 19.000 -0.053 0.000 0.814 205 A HN 0.238 nan 8.150 nan 0.000 0.444 206 I N -1.907 118.587 120.570 -0.126 0.000 2.202 206 I HA -0.240 3.932 4.170 0.003 0.000 0.242 206 I C 2.512 178.359 176.117 -0.451 0.000 1.091 206 I CA 1.806 62.933 61.300 -0.289 0.000 1.368 206 I CB -0.561 37.264 38.000 -0.291 0.000 1.058 206 I HN 0.563 nan 8.210 nan 0.000 0.410 207 Y N 2.179 122.105 120.300 -0.625 0.000 2.128 207 Y HA -0.233 4.319 4.550 0.003 0.000 0.284 207 Y C 2.695 178.385 175.900 -0.349 0.000 1.154 207 Y CA 1.518 59.145 58.100 -0.788 0.000 1.149 207 Y CB -0.392 37.750 38.460 -0.529 0.000 0.976 207 Y HN -0.060 nan 8.280 nan 0.000 0.505 208 R N -1.114 119.107 120.500 -0.465 0.000 2.096 208 R HA -0.220 4.121 4.340 0.003 0.000 0.235 208 R C 2.181 178.266 176.300 -0.358 0.000 1.127 208 R CA 1.657 57.477 56.100 -0.465 0.000 0.968 208 R CB -0.849 29.357 30.300 -0.156 0.000 0.861 208 R HN 0.553 nan 8.270 nan 0.000 0.440 209 Y N 0.062 120.118 120.300 -0.407 0.000 2.224 209 Y HA -0.269 4.283 4.550 0.003 0.000 0.289 209 Y C 1.505 177.161 175.900 -0.407 0.000 1.146 209 Y CA 1.545 59.404 58.100 -0.401 0.000 1.182 209 Y CB -0.267 37.898 38.460 -0.492 0.000 0.983 209 Y HN 0.040 nan 8.280 nan 0.000 0.524 210 Y N -0.429 119.685 120.300 -0.310 0.000 2.420 210 Y HA -0.099 4.453 4.550 0.003 0.000 0.292 210 Y C 2.603 178.312 175.900 -0.320 0.000 1.119 210 Y CA 0.984 58.913 58.100 -0.285 0.000 1.229 210 Y CB -0.280 38.114 38.460 -0.110 0.000 1.026 210 Y HN 0.223 nan 8.280 nan 0.000 0.554 211 N N 0.630 119.138 118.700 -0.320 0.000 2.270 211 N HA -0.131 4.610 4.740 0.003 0.000 0.181 211 N C 1.168 176.533 175.510 -0.241 0.000 1.016 211 N CA 0.707 53.555 53.050 -0.336 0.000 0.870 211 N CB 0.137 38.228 38.487 -0.660 0.000 0.979 211 N HN 0.417 nan 8.380 nan 0.000 0.431 217 P HA 0.068 nan 4.420 nan 0.000 0.268 217 P C 0.631 177.944 177.300 0.021 0.000 1.208 217 P CA 0.021 62.995 63.100 -0.209 0.000 0.777 217 P CB 0.461 31.994 31.700 -0.279 0.000 0.875 218 T N -1.998 112.625 114.554 0.115 0.000 3.134 218 T HA 0.370 4.722 4.350 0.003 0.000 0.260 218 T C 0.467 175.188 174.700 0.034 0.000 1.027 218 T CA -0.219 61.921 62.100 0.067 0.000 0.913 218 T CB -0.641 68.275 68.868 0.080 0.000 1.046 218 T HN 0.403 nan 8.240 nan 0.000 0.553 219 M N -0.520 119.097 119.600 0.029 0.000 2.658 219 M HA 0.693 5.175 4.480 0.003 0.000 0.295 219 M C -1.349 174.892 176.300 -0.099 0.000 1.248 219 M CA -1.277 53.979 55.300 -0.074 0.000 0.843 219 M CB 1.890 34.389 32.600 -0.167 0.000 1.749 219 M HN -0.395 nan 8.290 nan 0.000 0.464 220 K N 1.383 121.702 120.400 -0.135 0.000 2.258 220 K HA 0.338 4.660 4.320 0.003 0.000 0.284 220 K C -1.726 174.814 176.600 -0.099 0.000 1.051 220 K CA 0.261 56.504 56.287 -0.073 0.000 0.923 220 K CB 0.676 33.148 32.500 -0.046 0.000 1.046 220 K HN 0.701 nan 8.250 nan 0.000 0.474 221 W N 1.112 122.404 121.300 -0.013 0.000 2.496 221 W HA 0.261 4.923 4.660 0.003 0.000 0.327 221 W C 0.558 177.207 176.519 0.216 0.000 1.086 221 W CA -0.031 57.379 57.345 0.110 0.000 1.222 221 W CB 1.568 31.057 29.460 0.048 0.000 1.304 221 W HN 0.644 nan 8.180 nan 0.000 0.547 222 S N 0.853 116.954 115.700 0.667 0.000 2.638 222 S HA 0.778 5.250 4.470 0.003 0.000 0.274 222 S C -1.050 173.889 174.600 0.566 0.000 1.157 222 S CA -0.914 57.662 58.200 0.627 0.000 0.826 222 S CB 2.006 65.496 63.200 0.483 0.000 1.139 222 S HN 0.344 nan 8.310 nan 0.000 0.474 223 T N 0.530 115.232 114.554 0.245 0.000 2.893 223 T HA 0.616 4.967 4.350 0.003 0.000 0.293 223 T C -1.252 173.366 174.700 -0.136 0.000 1.027 223 T CA -0.743 61.333 62.100 -0.041 0.000 0.988 223 T CB 0.547 69.156 68.868 -0.431 0.000 1.043 223 T HN 0.611 nan 8.240 nan 0.000 0.461 224 I N 5.517 125.943 120.570 -0.241 0.000 2.282 224 I HA 0.255 4.427 4.170 0.003 0.000 0.290 224 I C 1.048 177.259 176.117 0.156 0.000 1.090 224 I CA -0.400 60.785 61.300 -0.190 0.000 1.231 224 I CB 0.819 38.477 38.000 -0.570 0.000 1.434 224 I HN 0.731 nan 8.210 nan 0.000 0.487 225 D N 6.672 127.181 120.400 0.181 0.000 2.350 225 D HA 0.017 4.659 4.640 0.003 0.000 0.213 225 D C 0.527 177.100 176.300 0.456 0.000 1.031 225 D CA 0.011 54.187 54.000 0.293 0.000 0.861 225 D CB 0.655 41.560 40.800 0.175 0.000 0.926 225 D HN 0.541 nan 8.370 nan 0.000 0.520 226 R N -0.773 120.005 120.500 0.464 0.000 2.709 226 R HA 0.374 4.716 4.340 0.003 0.000 0.270 226 R C -1.621 175.038 176.300 0.599 0.000 1.038 226 R CA -1.024 55.360 56.100 0.473 0.000 0.872 226 R CB 0.373 30.865 30.300 0.320 0.000 1.259 226 R HN 0.151 nan 8.270 nan 0.000 0.473 227 W N 0.205 121.639 121.300 0.225 0.000 0.667 227 W HA 0.233 4.895 4.660 0.003 0.000 0.318 227 W C -2.706 173.949 176.519 0.226 0.000 0.864 227 W CA -1.359 56.117 57.345 0.218 0.000 1.195 227 W CB -0.346 29.249 29.460 0.226 0.000 1.170 227 W HN 0.502 nan 8.180 nan 0.000 0.511 228 P HA -0.074 nan 4.420 nan 0.000 0.229 228 P C 1.260 178.635 177.300 0.126 0.000 1.160 228 P CA 1.995 65.134 63.100 0.065 0.000 0.777 228 P CB 0.083 31.818 31.700 0.059 0.000 0.814 229 T N -5.595 109.077 114.554 0.196 0.000 3.200 229 T HA 0.055 4.407 4.350 0.003 0.000 0.284 229 T C 0.570 175.406 174.700 0.227 0.000 1.009 229 T CA -0.504 61.699 62.100 0.171 0.000 0.907 229 T CB -1.101 67.829 68.868 0.103 0.000 1.120 229 T HN 0.076 nan 8.240 nan 0.000 0.534 230 H N 3.035 122.270 119.070 0.276 0.000 3.094 230 H HA -0.059 4.499 4.556 0.003 0.000 0.320 230 H C 1.708 177.145 175.328 0.183 0.000 1.000 230 H CA 1.109 57.317 56.048 0.268 0.000 1.413 230 H CB 0.679 30.643 29.762 0.338 0.000 1.405 230 H HN 0.583 nan 8.280 nan 0.000 0.586 231 H N 5.061 123.886 119.070 -0.408 0.000 2.421 231 H HA -0.102 4.456 4.556 0.003 0.000 0.298 231 H C 1.492 176.811 175.328 -0.015 0.000 1.087 231 H CA 1.257 57.204 56.048 -0.169 0.000 1.330 231 H CB 0.034 29.677 29.762 -0.198 0.000 1.388 231 H HN 0.570 nan 8.280 nan 0.000 0.526 232 L N 0.039 120.944 121.223 -0.530 0.000 2.307 232 L HA -0.017 4.325 4.340 0.003 0.000 0.211 232 L C 2.734 179.654 176.870 0.084 0.000 1.099 232 L CA 0.182 54.920 54.840 -0.171 0.000 0.816 232 L CB -0.216 41.742 42.059 -0.168 0.000 0.952 232 L HN 0.138 nan 8.230 nan 0.000 0.455 233 L N 0.265 121.654 121.223 0.277 0.000 2.012 233 L HA -0.232 4.109 4.340 0.003 0.000 0.210 233 L C 2.412 179.358 176.870 0.126 0.000 1.073 233 L CA 1.834 56.818 54.840 0.240 0.000 0.748 233 L CB -0.311 42.015 42.059 0.445 0.000 0.891 233 L HN 0.068 nan 8.230 nan 0.000 0.431 234 I N -0.484 120.194 120.570 0.181 0.000 2.179 234 I HA -0.310 3.862 4.170 0.003 0.000 0.242 234 I C 2.556 178.752 176.117 0.132 0.000 1.088 234 I CA 1.554 62.967 61.300 0.188 0.000 1.357 234 I CB -1.449 36.628 38.000 0.129 0.000 1.051 234 I HN 0.539 nan 8.210 nan 0.000 0.409 235 Q N 0.160 120.004 119.800 0.073 0.000 2.096 235 Q HA -0.235 4.107 4.340 0.003 0.000 0.204 235 Q C 2.610 178.622 176.000 0.019 0.000 0.982 235 Q CA 2.397 58.229 55.803 0.049 0.000 0.850 235 Q CB -0.007 28.754 28.738 0.038 0.000 0.901 235 Q HN 0.522 nan 8.270 nan 0.000 0.422 236 C N -0.287 118.981 119.300 -0.054 0.000 2.413 236 C HA -0.143 4.319 4.460 0.003 0.000 0.276 236 C C 2.287 177.128 174.990 -0.248 0.000 1.248 236 C CA 0.664 59.553 59.018 -0.214 0.000 1.742 236 C CB -1.260 26.269 27.740 -0.352 0.000 2.017 236 C HN 0.560 nan 8.230 nan 0.000 0.481 237 F N 1.290 121.175 119.950 -0.109 0.000 2.060 237 F HA -0.139 4.389 4.527 0.003 0.000 0.295 237 F C 2.655 178.459 175.800 0.006 0.000 1.120 237 F CA 1.180 59.142 58.000 -0.063 0.000 1.205 237 F CB -0.667 38.329 39.000 -0.006 0.000 0.986 237 F HN 0.154 nan 8.300 nan 0.000 0.470 238 A N 0.317 123.262 122.820 0.209 0.000 1.884 238 A HA -0.289 4.032 4.320 0.003 0.000 0.219 238 A C 1.837 179.486 177.584 0.108 0.000 1.197 238 A CA 2.405 54.515 52.037 0.122 0.000 0.637 238 A CB -1.035 18.010 19.000 0.075 0.000 0.827 238 A HN 0.338 nan 8.150 nan 0.000 0.450 239 D N -1.186 119.278 120.400 0.107 0.000 2.133 239 D HA -0.154 4.488 4.640 0.003 0.000 0.195 239 D C 1.772 178.196 176.300 0.206 0.000 0.997 239 D CA 1.728 55.807 54.000 0.132 0.000 0.840 239 D CB -0.483 40.402 40.800 0.142 0.000 0.947 239 D HN 0.623 nan 8.370 nan 0.000 0.452 240 H N -0.060 119.029 119.070 0.032 0.000 2.395 240 H HA 0.093 4.650 4.556 0.003 0.000 0.299 240 H C 2.274 177.619 175.328 0.029 0.000 1.070 240 H CA 0.404 56.467 56.048 0.024 0.000 1.356 240 H CB -0.380 29.398 29.762 0.028 0.000 1.401 240 H HN 0.161 nan 8.280 nan 0.000 0.524 241 I N 0.021 120.692 120.570 0.168 0.000 2.099 241 I HA -0.296 3.875 4.170 0.003 0.000 0.239 241 I C 2.148 178.292 176.117 0.044 0.000 1.066 241 I CA 1.220 62.566 61.300 0.076 0.000 1.324 241 I CB -0.416 37.609 38.000 0.043 0.000 1.037 241 I HN 0.153 nan 8.210 nan 0.000 0.401 242 L N 0.469 121.715 121.223 0.038 0.000 2.043 242 L HA -0.295 4.047 4.340 0.003 0.000 0.212 242 L C 2.637 179.490 176.870 -0.029 0.000 1.075 242 L CA 1.612 56.457 54.840 0.009 0.000 0.752 242 L CB -0.593 41.474 42.059 0.014 0.000 0.891 242 L HN 0.241 nan 8.230 nan 0.000 0.432 243 K N -0.091 120.284 120.400 -0.041 0.000 2.063 243 K HA -0.259 4.063 4.320 0.003 0.000 0.208 243 K C 2.092 178.550 176.600 -0.236 0.000 1.048 243 K CA 1.736 57.938 56.287 -0.141 0.000 0.928 243 K CB 0.056 32.488 32.500 -0.113 0.000 0.713 243 K HN 0.075 nan 8.250 nan 0.000 0.442 244 E N 0.551 120.715 120.200 -0.060 0.000 2.107 244 E HA -0.056 4.295 4.350 0.003 0.000 0.191 244 E C 1.818 178.512 176.600 0.156 0.000 0.982 244 E CA 0.723 57.151 56.400 0.047 0.000 0.809 244 E CB -0.049 29.718 29.700 0.112 0.000 0.756 244 E HN 0.249 nan 8.360 nan 0.000 0.459 245 L N 0.851 122.169 121.223 0.158 0.000 2.043 245 L HA -0.245 4.097 4.340 0.003 0.000 0.212 245 L C 1.720 178.698 176.870 0.180 0.000 1.075 245 L CA 1.483 56.449 54.840 0.210 0.000 0.752 245 L CB -0.448 41.634 42.059 0.037 0.000 0.891 245 L HN 0.171 nan 8.230 nan 0.000 0.432 246 D N -1.269 119.127 120.400 -0.006 0.000 2.309 246 D HA -0.161 4.481 4.640 0.003 0.000 0.212 246 D C 1.933 178.207 176.300 -0.044 0.000 0.968 246 D CA 1.007 54.965 54.000 -0.069 0.000 0.882 246 D CB -0.102 40.591 40.800 -0.178 0.000 0.918 246 D HN 0.430 nan 8.370 nan 0.000 0.503 247 H N -0.996 118.112 119.070 0.063 0.000 2.548 247 H HA 0.084 4.642 4.556 0.004 0.000 0.268 247 H C 0.448 175.730 175.328 -0.076 0.000 0.975 247 H CA -0.067 55.959 56.048 -0.036 0.000 1.195 247 H CB -0.202 29.489 29.762 -0.118 0.000 1.397 247 H HN 0.118 nan 8.280 nan 0.000 0.572 248 F N 1.756 121.752 119.950 0.077 0.000 2.450 248 F HA 0.202 4.731 4.527 0.004 0.000 0.339 248 F C -1.493 174.323 175.800 0.027 0.000 1.146 248 F CA -2.191 55.831 58.000 0.038 0.000 1.267 248 F CB 0.137 39.145 39.000 0.014 0.000 1.178 248 F HN -0.084 nan 8.300 nan 0.000 0.585 249 P HA -0.008 nan 4.420 nan 0.000 0.266 249 P C 0.886 178.257 177.300 0.118 0.000 1.195 249 P CA -0.017 63.160 63.100 0.127 0.000 0.768 249 P CB 0.484 32.242 31.700 0.096 0.000 0.838 250 L N 2.004 123.273 121.223 0.076 0.000 2.043 250 L HA -0.210 4.132 4.340 0.003 0.000 0.212 250 L C 2.378 179.270 176.870 0.036 0.000 1.075 250 L CA 2.192 57.063 54.840 0.052 0.000 0.752 250 L CB -2.090 39.990 42.059 0.035 0.000 0.891 250 L HN 0.650 nan 8.230 nan 0.000 0.432 251 E N -0.707 119.515 120.200 0.036 0.000 2.338 251 E HA -0.212 4.140 4.350 0.003 0.000 0.197 251 E C 1.622 178.232 176.600 0.016 0.000 1.007 251 E CA 0.885 57.298 56.400 0.022 0.000 0.849 251 E CB -0.300 29.413 29.700 0.022 0.000 0.774 251 E HN 0.500 nan 8.360 nan 0.000 0.506 252 K N 0.770 121.188 120.400 0.029 0.000 2.374 252 K HA 0.140 4.462 4.320 0.003 0.000 0.196 252 K C 1.908 178.465 176.600 -0.071 0.000 1.023 252 K CA -0.128 56.163 56.287 0.007 0.000 1.103 252 K CB 0.342 32.886 32.500 0.073 0.000 0.848 252 K HN 0.111 nan 8.250 nan 0.000 0.528 253 R N 0.850 121.319 120.500 -0.052 0.000 2.073 253 R HA -0.049 4.293 4.340 0.003 0.000 0.234 253 R C 1.764 177.984 176.300 -0.133 0.000 1.134 253 R CA 1.548 57.584 56.100 -0.107 0.000 0.952 253 R CB 0.090 30.369 30.300 -0.035 0.000 0.850 253 R HN -0.042 nan 8.270 nan 0.000 0.433 254 S N 0.408 116.061 115.700 -0.078 0.000 2.402 254 S HA -0.134 4.338 4.470 0.003 0.000 0.229 254 S C 1.494 176.047 174.600 -0.078 0.000 1.021 254 S CA 1.299 59.461 58.200 -0.062 0.000 0.974 254 S CB -0.065 63.116 63.200 -0.033 0.000 0.800 254 S HN 0.391 nan 8.310 nan 0.000 0.484 255 E N 1.411 121.556 120.200 -0.092 0.000 2.427 255 E HA 0.016 4.368 4.350 0.003 0.000 0.196 255 E C 0.074 176.588 176.600 -0.144 0.000 1.028 255 E CA 0.080 56.425 56.400 -0.091 0.000 0.864 255 E CB -0.072 29.589 29.700 -0.064 0.000 0.813 255 E HN 0.119 nan 8.360 nan 0.000 0.514 256 V N 2.117 121.886 119.914 -0.242 0.000 2.585 256 V HA 0.053 4.175 4.120 0.003 0.000 0.296 256 V C 0.381 176.351 176.094 -0.206 0.000 1.035 256 V CA 0.109 62.191 62.300 -0.362 0.000 1.084 256 V CB 0.915 32.322 31.823 -0.693 0.000 0.953 256 V HN 0.244 nan 8.190 nan 0.000 0.483 257 V N 5.539 125.360 119.914 -0.155 0.000 2.427 257 V HA 0.620 4.742 4.120 0.003 0.000 0.286 257 V C -0.266 175.776 176.094 -0.087 0.000 1.034 257 V CA -0.578 61.672 62.300 -0.083 0.000 0.893 257 V CB 1.412 33.204 31.823 -0.051 0.000 0.982 257 V HN 0.635 nan 8.190 nan 0.000 0.452 258 I N 6.043 126.580 120.570 -0.055 0.000 2.304 258 I HA 0.365 4.537 4.170 0.003 0.000 0.291 258 I C -0.256 175.782 176.117 -0.131 0.000 1.018 258 I CA -0.289 60.920 61.300 -0.151 0.000 1.260 258 I CB 1.269 39.135 38.000 -0.224 0.000 1.390 258 I HN 0.481 nan 8.210 nan 0.000 0.475 259 L N 7.166 128.279 121.223 -0.183 0.000 2.264 259 L HA 0.407 4.749 4.340 0.003 0.000 0.287 259 L C -0.555 176.177 176.870 -0.230 0.000 1.039 259 L CA -0.490 54.279 54.840 -0.118 0.000 0.829 259 L CB 0.372 42.392 42.059 -0.065 0.000 1.211 259 L HN 0.424 nan 8.230 nan 0.000 0.427 260 F N 1.768 121.657 119.950 -0.103 0.000 2.467 260 F HA 0.177 4.705 4.527 0.002 0.000 0.362 260 F C 0.911 176.564 175.800 -0.245 0.000 1.090 260 F CA 0.415 58.298 58.000 -0.194 0.000 1.202 260 F CB 1.224 40.075 39.000 -0.249 0.000 1.113 260 F HN 0.339 nan 8.300 nan 0.000 0.541 261 S N 2.828 118.494 115.700 -0.057 0.000 2.561 261 S HA 0.871 5.343 4.470 0.003 0.000 0.303 261 S C -0.893 173.687 174.600 -0.033 0.000 1.110 261 S CA -0.453 57.700 58.200 -0.078 0.000 1.034 261 S CB 0.875 64.072 63.200 -0.004 0.000 1.010 261 S HN 0.823 nan 8.310 nan 0.000 0.482 262 A N 3.649 126.454 122.820 -0.025 0.000 2.435 262 A HA 0.609 4.931 4.320 0.003 0.000 0.304 262 A C -0.609 177.258 177.584 0.471 0.000 1.064 262 A CA -0.656 51.505 52.037 0.208 0.000 0.727 262 A CB 0.774 19.839 19.000 0.108 0.000 1.284 262 A HN 0.946 nan 8.150 nan 0.000 0.415 263 H N 1.402 120.741 119.070 0.449 0.000 3.094 263 H HA 0.083 4.641 4.556 0.003 0.000 0.320 263 H C 0.854 176.555 175.328 0.622 0.000 1.000 263 H CA 1.648 57.960 56.048 0.440 0.000 1.413 263 H CB 0.810 30.774 29.762 0.337 0.000 1.405 263 H HN 0.700 nan 8.280 nan 0.000 0.586 264 S N 3.307 119.389 115.700 0.637 0.000 2.626 264 S HA 0.415 4.887 4.470 0.003 0.000 0.257 264 S C -0.023 174.973 174.600 0.660 0.000 1.288 264 S CA -0.663 57.947 58.200 0.684 0.000 0.980 264 S CB 0.417 63.969 63.200 0.586 0.000 0.975 264 S HN 0.563 nan 8.310 nan 0.000 0.577 265 L N 1.796 123.207 121.223 0.314 0.000 2.371 265 L HA 0.483 4.825 4.340 0.003 0.000 0.262 265 L C -2.502 174.127 176.870 -0.401 0.000 1.006 265 L CA -2.547 52.243 54.840 -0.084 0.000 0.818 265 L CB 2.247 44.227 42.059 -0.131 0.000 1.354 265 L HN 0.465 nan 8.230 nan 0.000 0.415 266 P HA 0.067 nan 4.420 nan 0.000 0.265 266 P C 0.574 177.620 177.300 -0.422 0.000 1.193 266 P CA -0.239 62.260 63.100 -1.003 0.000 0.765 266 P CB 0.434 31.588 31.700 -0.910 0.000 0.823 267 M N 2.037 121.485 119.600 -0.254 0.000 2.195 267 M HA -0.154 4.328 4.480 0.003 0.000 0.260 267 M C 1.806 178.025 176.300 -0.135 0.000 1.066 267 M CA 2.041 57.255 55.300 -0.143 0.000 1.089 267 M CB -1.998 30.560 32.600 -0.070 0.000 1.377 267 M HN 0.407 nan 8.290 nan 0.000 0.411 268 S N -0.524 115.084 115.700 -0.155 0.000 2.399 268 S HA -0.059 4.413 4.470 0.003 0.000 0.231 268 S C 2.028 176.555 174.600 -0.122 0.000 1.022 268 S CA 1.180 59.309 58.200 -0.118 0.000 0.983 268 S CB -0.958 62.175 63.200 -0.111 0.000 0.803 268 S HN 0.289 nan 8.310 nan 0.000 0.480 269 V N 1.599 121.411 119.914 -0.170 0.000 2.323 269 V HA -0.093 4.029 4.120 0.003 0.000 0.244 269 V C 2.655 178.686 176.094 -0.105 0.000 1.041 269 V CA 1.412 63.624 62.300 -0.147 0.000 1.025 269 V CB -0.748 30.955 31.823 -0.200 0.000 0.656 269 V HN 0.428 nan 8.190 nan 0.000 0.451 270 V N 0.910 120.752 119.914 -0.120 0.000 2.252 270 V HA -0.281 3.841 4.120 0.003 0.000 0.249 270 V C 2.237 178.297 176.094 -0.056 0.000 1.056 270 V CA 2.324 64.573 62.300 -0.085 0.000 1.022 270 V CB -0.902 30.854 31.823 -0.113 0.000 0.641 270 V HN 0.577 nan 8.190 nan 0.000 0.445 271 N N 0.501 119.164 118.700 -0.061 0.000 2.520 271 N HA -0.145 4.597 4.740 0.003 0.000 0.185 271 N C 1.770 177.262 175.510 -0.030 0.000 1.068 271 N CA 1.123 54.148 53.050 -0.041 0.000 0.911 271 N CB -0.333 38.129 38.487 -0.042 0.000 0.961 271 N HN 0.705 nan 8.380 nan 0.000 0.446 272 R N -1.230 119.250 120.500 -0.033 0.000 2.280 272 R HA 0.302 4.643 4.340 0.003 0.000 0.195 272 R C 1.047 177.342 176.300 -0.007 0.000 0.935 272 R CA 0.912 57.000 56.100 -0.020 0.000 1.033 272 R CB 0.184 30.470 30.300 -0.024 0.000 0.964 272 R HN 0.003 nan 8.270 nan 0.000 0.489 273 G N 0.230 109.028 108.800 -0.003 0.000 2.234 273 G HA2 -0.203 3.759 3.960 0.003 0.000 0.153 273 G HA3 -0.203 3.759 3.960 0.003 0.000 0.153 273 G C -0.824 174.097 174.900 0.036 0.000 1.013 273 G CA -0.186 44.922 45.100 0.013 0.000 0.712 273 G HN 0.345 nan 8.290 nan 0.000 0.491 274 D N 1.204 121.626 120.400 0.035 0.000 2.531 274 D HA 0.127 4.769 4.640 0.003 0.000 0.239 274 D C -0.646 175.727 176.300 0.122 0.000 1.144 274 D CA -0.494 53.554 54.000 0.080 0.000 0.869 274 D CB 1.338 42.163 40.800 0.043 0.000 1.160 274 D HN 0.109 nan 8.370 nan 0.000 0.484 275 P HA -0.122 nan 4.420 nan 0.000 0.228 275 P C 0.908 178.341 177.300 0.221 0.000 1.151 275 P CA 0.630 63.839 63.100 0.181 0.000 0.770 275 P CB -0.017 31.813 31.700 0.217 0.000 0.786 276 Y N 1.695 122.059 120.300 0.106 0.000 2.114 276 Y HA -0.121 4.432 4.550 0.004 0.000 0.284 276 Y C -0.830 175.157 175.900 0.145 0.000 1.143 276 Y CA 1.910 60.076 58.100 0.111 0.000 1.135 276 Y CB -1.712 36.785 38.460 0.063 0.000 0.980 276 Y HN 0.065 nan 8.280 nan 0.000 0.499 277 P HA -0.215 nan 4.420 nan 0.000 0.215 277 P C 1.489 178.839 177.300 0.084 0.000 1.153 277 P CA 2.038 65.151 63.100 0.022 0.000 0.853 277 P CB -0.195 31.462 31.700 -0.071 0.000 0.788 278 Q N 0.359 120.195 119.800 0.061 0.000 2.119 278 Q HA -0.186 4.156 4.340 0.003 0.000 0.201 278 Q C 1.853 177.874 176.000 0.036 0.000 0.972 278 Q CA 1.661 57.498 55.803 0.055 0.000 0.847 278 Q CB -0.307 28.461 28.738 0.051 0.000 0.903 278 Q HN 0.366 nan 8.270 nan 0.000 0.433 279 E N -0.475 119.745 120.200 0.034 0.000 2.107 279 E HA -0.093 4.259 4.350 0.003 0.000 0.191 279 E C 2.138 178.714 176.600 -0.040 0.000 0.982 279 E CA 1.106 57.519 56.400 0.023 0.000 0.809 279 E CB 0.180 29.926 29.700 0.077 0.000 0.756 279 E HN 0.145 nan 8.360 nan 0.000 0.459 280 V N 1.237 121.087 119.914 -0.108 0.000 2.407 280 V HA -0.239 3.883 4.120 0.003 0.000 0.248 280 V C 2.257 178.252 176.094 -0.165 0.000 1.055 280 V CA 1.750 63.942 62.300 -0.181 0.000 1.049 280 V CB -0.424 31.226 31.823 -0.288 0.000 0.662 280 V HN 0.189 nan 8.190 nan 0.000 0.455 281 S N 0.314 115.973 115.700 -0.068 0.000 2.383 281 S HA -0.202 4.269 4.470 0.003 0.000 0.229 281 S C 2.202 176.737 174.600 -0.109 0.000 1.030 281 S CA 1.483 59.642 58.200 -0.069 0.000 1.002 281 S CB -0.462 62.757 63.200 0.031 0.000 0.829 281 S HN 0.673 nan 8.310 nan 0.000 0.467 282 A N 1.388 124.164 122.820 -0.073 0.000 1.873 282 A HA -0.084 4.238 4.320 0.003 0.000 0.215 282 A C 2.341 179.862 177.584 -0.105 0.000 1.186 282 A CA 1.926 53.926 52.037 -0.062 0.000 0.616 282 A CB -1.386 17.606 19.000 -0.012 0.000 0.823 282 A HN 0.472 nan 8.150 nan 0.000 0.442 283 T N 0.019 114.498 114.554 -0.124 0.000 2.665 283 T HA -0.173 4.179 4.350 0.003 0.000 0.268 283 T C 1.863 176.373 174.700 -0.316 0.000 1.035 283 T CA 1.755 63.763 62.100 -0.154 0.000 1.151 283 T CB -0.623 68.153 68.868 -0.152 0.000 0.862 283 T HN 0.146 nan 8.240 nan 0.000 0.438 284 V N 1.352 120.974 119.914 -0.486 0.000 2.332 284 V HA -0.232 3.890 4.120 0.003 0.000 0.248 284 V C 2.676 178.363 176.094 -0.679 0.000 1.055 284 V CA 1.986 63.763 62.300 -0.871 0.000 1.038 284 V CB -0.713 30.523 31.823 -0.980 0.000 0.651 284 V HN 0.380 nan 8.190 nan 0.000 0.450 285 Q N -0.029 119.545 119.800 -0.377 0.000 2.079 285 Q HA -0.165 4.177 4.340 0.003 0.000 0.200 285 Q C 2.282 178.151 176.000 -0.217 0.000 0.974 285 Q CA 1.643 57.304 55.803 -0.237 0.000 0.840 285 Q CB -0.207 28.486 28.738 -0.074 0.000 0.898 285 Q HN 0.427 nan 8.270 nan 0.000 0.430 286 K N -0.542 119.755 120.400 -0.171 0.000 2.026 286 K HA -0.104 4.218 4.320 0.003 0.000 0.208 286 K C 2.040 178.557 176.600 -0.138 0.000 1.048 286 K CA 1.452 57.672 56.287 -0.111 0.000 0.929 286 K CB -0.470 32.003 32.500 -0.046 0.000 0.713 286 K HN 0.157 nan 8.250 nan 0.000 0.439 287 V N 1.682 121.491 119.914 -0.174 0.000 2.332 287 V HA -0.276 3.846 4.120 0.003 0.000 0.248 287 V C 2.456 178.432 176.094 -0.197 0.000 1.055 287 V CA 1.528 63.753 62.300 -0.124 0.000 1.038 287 V CB -0.378 31.390 31.823 -0.092 0.000 0.651 287 V HN 0.300 nan 8.190 nan 0.000 0.450 288 M N -0.645 118.735 119.600 -0.366 0.000 2.229 288 M HA -0.118 4.363 4.480 0.003 0.000 0.264 288 M C 2.114 177.968 176.300 -0.743 0.000 1.063 288 M CA 1.418 56.420 55.300 -0.497 0.000 1.114 288 M CB -1.175 31.030 32.600 -0.659 0.000 1.387 288 M HN 0.462 nan 8.290 nan 0.000 0.420 289 E N -0.241 119.622 120.200 -0.561 0.000 2.047 289 E HA -0.200 4.152 4.350 0.003 0.000 0.191 289 E C 2.156 178.590 176.600 -0.276 0.000 0.987 289 E CA 1.028 57.149 56.400 -0.465 0.000 0.799 289 E CB -0.183 29.423 29.700 -0.156 0.000 0.752 289 E HN 0.395 nan 8.360 nan 0.000 0.449 290 R N 0.821 121.215 120.500 -0.176 0.000 2.127 290 R HA -0.103 4.239 4.340 0.003 0.000 0.238 290 R C 1.964 178.211 176.300 -0.090 0.000 1.134 290 R CA 0.964 57.011 56.100 -0.088 0.000 0.975 290 R CB -0.062 30.216 30.300 -0.037 0.000 0.865 290 R HN 0.164 nan 8.270 nan 0.000 0.447 291 L N 0.617 121.757 121.223 -0.139 0.000 2.599 291 L HA 0.079 4.421 4.340 0.003 0.000 0.230 291 L C 0.018 176.822 176.870 -0.109 0.000 1.141 291 L CA 0.461 55.242 54.840 -0.099 0.000 0.877 291 L CB -0.128 41.881 42.059 -0.084 0.000 1.009 291 L HN 0.294 nan 8.230 nan 0.000 0.447 292 E N -1.098 118.988 120.200 -0.190 0.000 2.476 292 E HA -0.289 4.063 4.350 0.003 0.000 0.251 292 E C -0.697 175.941 176.600 0.064 0.000 1.130 292 E CA 0.370 56.726 56.400 -0.072 0.000 0.736 292 E CB -1.809 27.912 29.700 0.034 0.000 1.298 292 E HN 0.468 nan 8.360 nan 0.000 0.400 293 Y N -3.708 116.622 120.300 0.051 0.000 3.305 293 Y HA -0.383 4.168 4.550 0.002 0.000 0.212 293 Y C 2.053 177.993 175.900 0.068 0.000 1.248 293 Y CA 0.539 58.690 58.100 0.086 0.000 1.359 293 Y CB -2.872 35.645 38.460 0.094 0.000 1.407 293 Y HN 0.650 nan 8.280 nan 0.000 0.572 294 C N -2.681 116.686 119.300 0.112 0.000 2.435 294 C HA 0.057 4.519 4.460 0.003 0.000 0.279 294 C C 1.083 176.112 174.990 0.065 0.000 1.321 294 C CA 0.739 59.801 59.018 0.073 0.000 1.752 294 C CB -0.809 26.949 27.740 0.029 0.000 1.959 294 C HN 0.637 nan 8.230 nan 0.000 0.500 295 N N 0.577 119.328 118.700 0.086 0.000 2.321 295 N HA 0.656 5.398 4.740 0.003 0.000 0.290 295 N C -2.899 172.707 175.510 0.161 0.000 1.212 295 N CA -1.075 52.017 53.050 0.069 0.000 0.767 295 N CB 1.634 40.121 38.487 0.001 0.000 1.494 295 N HN 0.200 nan 8.380 nan 0.000 0.479 296 P HA 0.244 nan 4.420 nan 0.000 0.278 296 P C -1.591 175.815 177.300 0.175 0.000 1.258 296 P CA -0.101 63.069 63.100 0.117 0.000 0.811 296 P CB 0.677 32.380 31.700 0.005 0.000 1.063 297 Y N -1.990 118.360 120.300 0.083 0.000 2.625 297 Y HA 0.813 5.364 4.550 0.002 0.000 0.338 297 Y C -0.884 175.075 175.900 0.098 0.000 1.123 297 Y CA -1.447 56.721 58.100 0.114 0.000 1.046 297 Y CB 1.436 40.070 38.460 0.291 0.000 1.299 297 Y HN 0.296 nan 8.280 nan 0.000 0.464 298 R N 1.449 122.090 120.500 0.236 0.000 2.651 298 R HA 0.604 4.945 4.340 0.003 0.000 0.278 298 R C -2.133 174.315 176.300 0.246 0.000 1.010 298 R CA -1.029 55.162 56.100 0.152 0.000 0.896 298 R CB 2.085 32.394 30.300 0.015 0.000 1.211 298 R HN 0.842 nan 8.270 nan 0.000 0.456 299 L N 5.290 126.599 121.223 0.144 0.000 2.265 299 L HA 0.563 4.905 4.340 0.003 0.000 0.288 299 L C -0.842 175.854 176.870 -0.289 0.000 1.058 299 L CA -0.121 54.668 54.840 -0.085 0.000 0.809 299 L CB 1.214 43.156 42.059 -0.195 0.000 1.179 299 L HN 0.478 nan 8.230 nan 0.000 0.429 300 V N 1.750 121.398 119.914 -0.442 0.000 3.158 300 V HA 0.783 4.904 4.120 0.003 0.000 0.311 300 V C -1.462 174.266 176.094 -0.611 0.000 1.181 300 V CA -0.906 61.149 62.300 -0.408 0.000 1.054 300 V CB 1.690 33.463 31.823 -0.083 0.000 1.085 300 V HN 0.803 nan 8.190 nan 0.000 0.446 301 W N 0.487 121.844 121.300 0.095 0.000 2.998 301 W HA 0.787 5.450 4.660 0.004 0.000 0.335 301 W C -0.328 176.243 176.519 0.086 0.000 1.110 301 W CA -0.379 57.041 57.345 0.124 0.000 1.230 301 W CB 1.583 31.144 29.460 0.168 0.000 1.405 301 W HN 0.932 nan 8.180 nan 0.000 0.493 302 Q N -0.160 119.803 119.800 0.273 0.000 2.486 302 Q HA 0.775 5.117 4.340 0.003 0.000 0.274 302 Q C 0.159 176.124 176.000 -0.058 0.000 1.076 302 Q CA -0.791 55.095 55.803 0.138 0.000 0.872 302 Q CB 1.764 30.596 28.738 0.157 0.000 1.383 302 Q HN 0.469 nan 8.270 nan 0.000 0.478 303 S N -1.340 114.273 115.700 -0.145 0.000 3.482 303 S HA -0.172 4.300 4.470 0.003 0.000 0.294 303 S C -0.093 174.202 174.600 -0.509 0.000 1.244 303 S CA 1.278 59.268 58.200 -0.351 0.000 0.911 303 S CB -1.578 61.195 63.200 -0.712 0.000 1.070 303 S HN 0.713 nan 8.310 nan 0.000 0.614 304 K N 1.822 121.875 120.400 -0.579 0.000 2.401 304 K HA 0.383 4.705 4.320 0.003 0.000 0.278 304 K C 0.200 176.247 176.600 -0.922 0.000 1.018 304 K CA 0.305 55.840 56.287 -1.255 0.000 0.981 304 K CB 0.528 32.490 32.500 -0.895 0.000 0.933 304 K HN 0.315 nan 8.250 nan 0.000 0.477 305 V N -0.185 119.081 119.914 -1.080 0.000 3.130 305 V HA 0.825 4.946 4.120 0.003 0.000 0.310 305 V C 0.150 176.165 176.094 -0.131 0.000 1.158 305 V CA -0.245 61.835 62.300 -0.367 0.000 1.029 305 V CB 0.795 32.561 31.823 -0.096 0.000 1.057 305 V HN 1.151 nan 8.190 nan 0.000 0.436 306 G N 2.428 111.220 108.800 -0.014 0.000 2.855 306 G HA2 -0.040 3.922 3.960 0.003 0.000 0.352 306 G HA3 -0.040 3.922 3.960 0.003 0.000 0.352 306 G C -1.752 173.185 174.900 0.062 0.000 1.415 306 G CA 0.116 45.262 45.100 0.076 0.000 0.871 306 G HN 1.029 nan 8.290 nan 0.000 0.543 307 P HA 0.244 nan 4.420 nan 0.000 0.259 307 P C 0.938 178.312 177.300 0.122 0.000 1.233 307 P CA 0.162 63.308 63.100 0.077 0.000 0.827 307 P CB 0.223 31.956 31.700 0.054 0.000 1.154 308 M N 1.146 120.861 119.600 0.191 0.000 2.240 308 M HA 0.210 4.692 4.480 0.003 0.000 0.317 308 M C -2.215 174.271 176.300 0.310 0.000 1.087 308 M CA -2.095 53.328 55.300 0.205 0.000 1.176 308 M CB -1.168 31.537 32.600 0.175 0.000 1.439 308 M HN -0.179 nan 8.290 nan 0.000 0.452 309 P HA 0.240 nan 4.420 nan 0.000 0.280 309 P C -1.307 176.167 177.300 0.290 0.000 1.244 309 P CA -0.122 63.113 63.100 0.225 0.000 0.784 309 P CB 0.481 32.241 31.700 0.099 0.000 0.913 310 W N 1.720 123.012 121.300 -0.013 0.000 2.850 310 W HA 0.463 5.125 4.660 0.003 0.000 0.349 310 W C -0.493 175.986 176.519 -0.067 0.000 1.133 310 W CA -0.836 56.491 57.345 -0.029 0.000 1.117 310 W CB 0.395 29.856 29.460 0.001 0.000 1.442 310 W HN 0.146 nan 8.180 nan 0.000 0.575 311 L N 2.591 123.867 121.223 0.088 0.000 2.477 311 L HA 0.557 4.899 4.340 0.003 0.000 0.272 311 L C 0.211 177.036 176.870 -0.075 0.000 1.157 311 L CA 0.845 55.595 54.840 -0.149 0.000 0.889 311 L CB -0.665 41.089 42.059 -0.509 0.000 1.158 311 L HN 0.448 nan 8.230 nan 0.000 0.473 312 G N 4.917 113.733 108.800 0.025 0.000 2.818 312 G HA2 0.746 4.708 3.960 0.003 0.000 0.286 312 G HA3 0.746 4.708 3.960 0.003 0.000 0.286 312 G C -3.034 172.053 174.900 0.311 0.000 1.364 312 G CA -1.005 44.236 45.100 0.234 0.000 0.938 312 G HN 0.519 nan 8.290 nan 0.000 0.490 313 P HA 0.354 nan 4.420 nan 0.000 0.287 313 P C -0.924 176.523 177.300 0.245 0.000 1.270 313 P CA -0.474 62.757 63.100 0.217 0.000 0.844 313 P CB 1.463 33.249 31.700 0.144 0.000 1.068 314 Q N -0.026 119.850 119.800 0.127 0.000 2.293 314 Q HA 0.190 4.532 4.340 0.003 0.000 0.251 314 Q C 1.079 177.082 176.000 0.006 0.000 0.930 314 Q CA -0.121 55.732 55.803 0.083 0.000 0.893 314 Q CB 0.514 29.253 28.738 0.002 0.000 1.215 314 Q HN 0.396 nan 8.270 nan 0.000 0.425 315 T N 1.413 115.966 114.554 -0.002 0.000 2.746 315 T HA -0.196 4.156 4.350 0.003 0.000 0.267 315 T C 1.231 175.757 174.700 -0.290 0.000 1.039 315 T CA 1.795 63.851 62.100 -0.073 0.000 1.142 315 T CB -0.213 68.687 68.868 0.053 0.000 0.866 315 T HN 0.784 nan 8.240 nan 0.000 0.444 316 D N 1.756 121.831 120.400 -0.542 0.000 2.084 316 D HA -0.148 4.494 4.640 0.003 0.000 0.194 316 D C 1.868 177.957 176.300 -0.351 0.000 0.990 316 D CA 1.268 54.805 54.000 -0.773 0.000 0.826 316 D CB -0.758 39.494 40.800 -0.914 0.000 0.971 316 D HN 0.403 nan 8.370 nan 0.000 0.453 317 E N 0.214 120.285 120.200 -0.215 0.000 2.130 317 E HA -0.140 4.212 4.350 0.003 0.000 0.196 317 E C 2.198 178.741 176.600 -0.094 0.000 0.998 317 E CA 1.437 57.764 56.400 -0.120 0.000 0.806 317 E CB -0.004 29.654 29.700 -0.070 0.000 0.738 317 E HN 0.273 nan 8.360 nan 0.000 0.459 318 S N 0.673 116.317 115.700 -0.093 0.000 2.357 318 S HA -0.101 4.371 4.470 0.003 0.000 0.221 318 S C 2.057 176.615 174.600 -0.070 0.000 1.031 318 S CA 0.661 58.825 58.200 -0.061 0.000 0.982 318 S CB -0.181 62.994 63.200 -0.042 0.000 0.853 318 S HN 0.197 nan 8.310 nan 0.000 0.458 319 I N 1.876 122.386 120.570 -0.100 0.000 2.113 319 I HA -0.317 3.854 4.170 0.003 0.000 0.242 319 I C 2.611 178.686 176.117 -0.070 0.000 1.064 319 I CA 1.594 62.844 61.300 -0.083 0.000 1.320 319 I CB -0.380 37.553 38.000 -0.113 0.000 1.028 319 I HN 0.278 nan 8.210 nan 0.000 0.406 320 K N 1.131 121.477 120.400 -0.090 0.000 2.026 320 K HA -0.152 4.170 4.320 0.003 0.000 0.208 320 K C 2.192 178.763 176.600 -0.049 0.000 1.048 320 K CA 1.662 57.908 56.287 -0.068 0.000 0.929 320 K CB -0.493 31.960 32.500 -0.079 0.000 0.713 320 K HN 0.375 nan 8.250 nan 0.000 0.439 321 G N 1.823 110.594 108.800 -0.049 0.000 2.513 321 G HA2 -0.280 3.682 3.960 0.003 0.000 0.219 321 G HA3 -0.280 3.682 3.960 0.003 0.000 0.219 321 G C 1.554 176.437 174.900 -0.029 0.000 1.160 321 G CA 1.081 46.160 45.100 -0.035 0.000 0.767 321 G HN 0.262 nan 8.290 nan 0.000 0.571 322 L N -0.231 120.973 121.223 -0.032 0.000 2.056 322 L HA -0.106 4.236 4.340 0.003 0.000 0.207 322 L C 3.130 179.986 176.870 -0.023 0.000 1.078 322 L CA 0.851 55.675 54.840 -0.027 0.000 0.749 322 L CB -0.428 41.614 42.059 -0.028 0.000 0.901 322 L HN 0.286 nan 8.230 nan 0.000 0.433 323 C N 0.069 119.354 119.300 -0.023 0.000 2.413 323 C HA -0.172 4.290 4.460 0.003 0.000 0.276 323 C C 2.575 177.555 174.990 -0.016 0.000 1.236 323 C CA 0.860 59.868 59.018 -0.018 0.000 1.735 323 C CB -0.832 26.896 27.740 -0.019 0.000 2.031 323 C HN 0.517 nan 8.230 nan 0.000 0.474 324 E N -0.083 120.106 120.200 -0.019 0.000 2.268 324 E HA -0.151 4.200 4.350 0.003 0.000 0.195 324 E C 1.775 178.366 176.600 -0.015 0.000 0.995 324 E CA 0.724 57.114 56.400 -0.017 0.000 0.836 324 E CB -0.145 29.543 29.700 -0.019 0.000 0.763 324 E HN 0.622 nan 8.360 nan 0.000 0.491 325 R N -0.515 119.975 120.500 -0.017 0.000 2.388 325 R HA 0.117 4.459 4.340 0.003 0.000 0.247 325 R C 0.832 177.123 176.300 -0.015 0.000 0.931 325 R CA 0.429 56.519 56.100 -0.016 0.000 1.082 325 R CB 0.745 31.034 30.300 -0.018 0.000 1.135 325 R HN 0.216 nan 8.270 nan 0.000 0.525 326 G N 1.264 110.056 108.800 -0.014 0.000 2.157 326 G HA2 -0.244 3.718 3.960 0.003 0.000 0.248 326 G HA3 -0.244 3.718 3.960 0.003 0.000 0.248 326 G C -0.154 174.737 174.900 -0.014 0.000 0.979 326 G CA -0.387 44.705 45.100 -0.012 0.000 0.650 326 G HN 0.111 nan 8.290 nan 0.000 0.529 327 R N 0.371 120.862 120.500 -0.016 0.000 2.471 327 R HA 0.463 4.804 4.340 0.003 0.000 0.292 327 R C 0.728 177.021 176.300 -0.011 0.000 1.192 327 R CA -0.533 55.556 56.100 -0.019 0.000 1.257 327 R CB 0.642 30.927 30.300 -0.026 0.000 1.130 327 R HN 0.355 nan 8.270 nan 0.000 0.558 328 K N 0.630 121.028 120.400 -0.002 0.000 2.358 328 K HA 0.152 4.474 4.320 0.003 0.000 0.197 328 K C -0.407 176.217 176.600 0.040 0.000 1.025 328 K CA 0.149 56.444 56.287 0.013 0.000 1.104 328 K CB 0.423 32.931 32.500 0.013 0.000 0.855 328 K HN 0.288 nan 8.250 nan 0.000 0.531 329 N N 0.987 119.704 118.700 0.029 0.000 2.479 329 N HA 0.378 5.120 4.740 0.003 0.000 0.261 329 N C -1.395 174.118 175.510 0.004 0.000 0.979 329 N CA -0.305 52.786 53.050 0.069 0.000 0.930 329 N CB 1.522 40.014 38.487 0.009 0.000 1.172 329 N HN -0.062 nan 8.380 nan 0.000 0.499 330 I N 1.957 122.604 120.570 0.127 0.000 2.569 330 I HA 0.322 4.494 4.170 0.003 0.000 0.290 330 I C -1.400 174.843 176.117 0.209 0.000 1.088 330 I CA -0.914 60.432 61.300 0.077 0.000 1.047 330 I CB 2.000 40.029 38.000 0.048 0.000 1.237 330 I HN 0.243 nan 8.210 nan 0.000 0.421 331 L N 7.702 128.976 121.223 0.085 0.000 2.305 331 L HA 0.585 4.927 4.340 0.003 0.000 0.284 331 L C -1.218 175.631 176.870 -0.035 0.000 1.013 331 L CA -0.180 54.731 54.840 0.119 0.000 0.819 331 L CB 1.177 43.281 42.059 0.074 0.000 1.227 331 L HN 0.439 nan 8.230 nan 0.000 0.417 332 L N 5.879 127.091 121.223 -0.018 0.000 2.289 332 L HA 0.588 4.929 4.340 0.003 0.000 0.285 332 L C -0.732 176.067 176.870 -0.118 0.000 1.049 332 L CA -0.808 53.989 54.840 -0.072 0.000 0.804 332 L CB 1.691 43.741 42.059 -0.014 0.000 1.195 332 L HN 0.338 nan 8.230 nan 0.000 0.428 333 V N 4.219 124.007 119.914 -0.210 0.000 2.380 333 V HA 0.268 4.390 4.120 0.003 0.000 0.286 333 V C -2.213 173.816 176.094 -0.108 0.000 1.015 333 V CA -1.589 60.581 62.300 -0.217 0.000 0.834 333 V CB 1.506 33.025 31.823 -0.507 0.000 1.009 333 V HN 0.587 nan 8.190 nan 0.000 0.428 334 P HA 0.175 nan 4.420 nan 0.000 0.268 334 P C 0.338 177.636 177.300 -0.003 0.000 1.282 334 P CA 0.141 63.267 63.100 0.044 0.000 0.880 334 P CB 1.175 32.946 31.700 0.118 0.000 0.971 335 I N 3.186 123.700 120.570 -0.093 0.000 3.860 335 I HA 0.178 4.350 4.170 0.003 0.000 0.319 335 I C 1.454 177.479 176.117 -0.155 0.000 1.279 335 I CA 0.279 61.362 61.300 -0.362 0.000 1.220 335 I CB -0.103 37.734 38.000 -0.272 0.000 1.027 335 I HN 0.292 nan 8.210 nan 0.000 0.428 336 A N -0.088 122.778 122.820 0.076 0.000 2.538 336 A HA 0.862 5.184 4.320 0.003 0.000 0.269 336 A C 0.676 178.411 177.584 0.251 0.000 1.231 336 A CA 0.287 52.440 52.037 0.193 0.000 0.948 336 A CB -0.255 18.940 19.000 0.326 0.000 1.110 336 A HN 0.235 nan 8.150 nan 0.000 0.529 337 A N -1.097 121.849 122.820 0.211 0.000 2.515 337 A HA 0.647 4.968 4.320 0.003 0.000 0.296 337 A C 0.552 178.127 177.584 -0.016 0.000 1.094 337 A CA 0.364 52.446 52.037 0.076 0.000 0.718 337 A CB 0.652 19.700 19.000 0.081 0.000 1.307 337 A HN 0.614 nan 8.150 nan 0.000 0.408 338 T N -2.218 112.208 114.554 -0.214 0.000 3.044 338 T HA 0.454 4.806 4.350 0.003 0.000 0.260 338 T C 0.411 174.813 174.700 -0.496 0.000 1.019 338 T CA 0.583 62.416 62.100 -0.444 0.000 0.921 338 T CB -0.159 68.416 68.868 -0.488 0.000 1.053 338 T HN 0.620 nan 8.240 nan 0.000 0.533 339 S N 0.883 116.363 115.700 -0.367 0.000 2.618 339 S HA 0.488 4.960 4.470 0.003 0.000 0.277 339 S C -1.521 172.937 174.600 -0.238 0.000 1.138 339 S CA -0.937 57.048 58.200 -0.358 0.000 0.844 339 S CB 1.654 64.748 63.200 -0.177 0.000 1.127 339 S HN 0.225 nan 8.310 nan 0.000 0.474 340 D N 2.510 122.833 120.400 -0.128 0.000 2.455 340 D HA 0.369 5.010 4.640 0.003 0.000 0.241 340 D C 0.073 176.552 176.300 0.298 0.000 1.138 340 D CA 0.949 55.038 54.000 0.149 0.000 0.877 340 D CB 0.354 41.256 40.800 0.170 0.000 1.187 340 D HN 0.687 nan 8.370 nan 0.000 0.451 341 H N -0.444 118.675 119.070 0.081 0.000 2.950 341 H HA 0.139 4.697 4.556 0.003 0.000 0.272 341 H C 0.780 176.128 175.328 0.034 0.000 1.495 341 H CA -0.814 55.282 56.048 0.080 0.000 1.183 341 H CB -0.388 29.422 29.762 0.080 0.000 1.867 341 H HN 0.206 nan 8.280 nan 0.000 0.597 342 I N 1.133 121.691 120.570 -0.021 0.000 2.248 342 I HA -0.230 3.942 4.170 0.003 0.000 0.248 342 I C 2.029 178.005 176.117 -0.235 0.000 1.107 342 I CA 1.712 62.877 61.300 -0.224 0.000 1.373 342 I CB -0.555 37.230 38.000 -0.359 0.000 1.055 342 I HN 0.682 nan 8.210 nan 0.000 0.418 343 E N -0.763 119.171 120.200 -0.443 0.000 2.110 343 E HA -0.230 4.122 4.350 0.003 0.000 0.193 343 E C 2.086 178.520 176.600 -0.276 0.000 0.988 343 E CA 1.921 58.094 56.400 -0.380 0.000 0.804 343 E CB -0.201 29.201 29.700 -0.496 0.000 0.745 343 E HN 0.725 nan 8.360 nan 0.000 0.458 344 T N -1.230 113.192 114.554 -0.221 0.000 2.925 344 T HA 0.048 4.400 4.350 0.003 0.000 0.245 344 T C 2.033 176.682 174.700 -0.084 0.000 1.025 344 T CA 0.107 62.156 62.100 -0.084 0.000 1.149 344 T CB -0.388 68.509 68.868 0.048 0.000 0.866 344 T HN 0.010 nan 8.240 nan 0.000 0.437 345 L N -1.049 120.149 121.223 -0.042 0.000 2.109 345 L HA 0.144 4.486 4.340 0.003 0.000 0.207 345 L C 2.574 179.417 176.870 -0.045 0.000 1.086 345 L CA 1.361 56.188 54.840 -0.020 0.000 0.760 345 L CB -0.439 41.640 42.059 0.033 0.000 0.910 345 L HN 0.265 nan 8.230 nan 0.000 0.437 346 Y N 0.156 120.340 120.300 -0.193 0.000 2.265 346 Y HA -0.061 4.491 4.550 0.004 0.000 0.290 346 Y C 2.630 178.366 175.900 -0.274 0.000 1.137 346 Y CA 1.152 59.119 58.100 -0.222 0.000 1.147 346 Y CB 0.060 38.358 38.460 -0.270 0.000 1.104 346 Y HN 0.006 nan 8.280 nan 0.000 0.514 347 E N 0.166 120.156 120.200 -0.349 0.000 2.031 347 E HA -0.199 4.152 4.350 0.003 0.000 0.193 347 E C 2.083 178.136 176.600 -0.912 0.000 0.994 347 E CA 1.898 57.918 56.400 -0.633 0.000 0.800 347 E CB -0.264 29.154 29.700 -0.470 0.000 0.752 347 E HN 0.513 nan 8.360 nan 0.000 0.447 348 L N 0.515 121.406 121.223 -0.554 0.000 2.068 348 L HA -0.123 4.219 4.340 0.003 0.000 0.204 348 L C 2.191 178.916 176.870 -0.241 0.000 1.076 348 L CA 0.797 55.418 54.840 -0.365 0.000 0.753 348 L CB -0.266 41.708 42.059 -0.142 0.000 0.910 348 L HN 0.068 nan 8.230 nan 0.000 0.439 349 D N 0.004 120.270 120.400 -0.223 0.000 2.149 349 D HA -0.052 4.590 4.640 0.003 0.000 0.201 349 D C 2.198 178.386 176.300 -0.186 0.000 0.972 349 D CA 1.290 55.197 54.000 -0.155 0.000 0.835 349 D CB 0.319 41.053 40.800 -0.109 0.000 0.966 349 D HN 0.297 nan 8.370 nan 0.000 0.476 350 I N -0.068 120.314 120.570 -0.313 0.000 2.900 350 I HA -0.023 4.149 4.170 0.003 0.000 0.251 350 I C 2.314 178.212 176.117 -0.364 0.000 1.102 350 I CA 0.064 61.167 61.300 -0.328 0.000 1.457 350 I CB 0.016 37.790 38.000 -0.376 0.000 1.285 350 I HN -0.160 nan 8.210 nan 0.000 0.459 351 E N 0.597 120.430 120.200 -0.612 0.000 2.085 351 E HA -0.234 4.117 4.350 0.003 0.000 0.194 351 E C 1.985 178.561 176.600 -0.041 0.000 0.994 351 E CA 1.875 58.027 56.400 -0.413 0.000 0.801 351 E CB 0.140 29.488 29.700 -0.588 0.000 0.743 351 E HN 0.409 nan 8.360 nan 0.000 0.453 352 Y N -0.866 119.318 120.300 -0.193 0.000 2.464 352 Y HA 0.208 4.760 4.550 0.003 0.000 0.288 352 Y C 2.534 178.374 175.900 -0.100 0.000 1.133 352 Y CA 0.249 58.275 58.100 -0.124 0.000 1.223 352 Y CB -0.481 37.916 38.460 -0.105 0.000 1.187 352 Y HN -0.038 nan 8.280 nan 0.000 0.539 353 S N -0.097 115.634 115.700 0.052 0.000 2.377 353 S HA -0.121 4.351 4.470 0.003 0.000 0.223 353 S C 1.851 176.437 174.600 -0.023 0.000 1.030 353 S CA 1.142 59.344 58.200 0.003 0.000 0.970 353 S CB -0.061 63.121 63.200 -0.029 0.000 0.830 353 S HN 0.454 nan 8.310 nan 0.000 0.473 354 Q N 0.064 119.835 119.800 -0.049 0.000 2.036 354 Q HA 0.050 4.391 4.340 0.003 0.000 0.195 354 Q C 2.257 178.237 176.000 -0.033 0.000 0.971 354 Q CA 1.070 56.844 55.803 -0.048 0.000 0.826 354 Q CB -0.162 28.537 28.738 -0.065 0.000 0.896 354 Q HN 0.283 nan 8.270 nan 0.000 0.449 355 V N 0.786 120.679 119.914 -0.035 0.000 2.251 355 V HA -0.200 3.922 4.120 0.003 0.000 0.237 355 V C 2.127 178.215 176.094 -0.009 0.000 1.040 355 V CA 1.231 63.518 62.300 -0.021 0.000 1.005 355 V CB -0.794 31.015 31.823 -0.024 0.000 0.645 355 V HN 0.311 nan 8.190 nan 0.000 0.458 356 L N 1.140 122.366 121.223 0.005 0.000 2.010 356 L HA -0.262 4.079 4.340 0.003 0.000 0.219 356 L C 2.359 179.219 176.870 -0.017 0.000 1.077 356 L CA 2.842 57.678 54.840 -0.007 0.000 0.773 356 L CB -1.082 40.969 42.059 -0.013 0.000 0.892 356 L HN 0.307 nan 8.230 nan 0.000 0.436 357 A N -1.069 121.746 122.820 -0.009 0.000 1.969 357 A HA -0.112 4.210 4.320 0.003 0.000 0.218 357 A C 2.538 180.115 177.584 -0.012 0.000 1.169 357 A CA 2.449 54.480 52.037 -0.011 0.000 0.635 357 A CB -0.907 18.091 19.000 -0.002 0.000 0.810 357 A HN 0.516 nan 8.150 nan 0.000 0.445 358 K N -0.882 119.510 120.400 -0.013 0.000 2.009 358 K HA -0.113 4.209 4.320 0.003 0.000 0.210 358 K C 2.124 178.717 176.600 -0.012 0.000 1.049 358 K CA 2.440 58.719 56.287 -0.013 0.000 0.929 358 K CB -1.787 30.704 32.500 -0.015 0.000 0.714 358 K HN 0.822 nan 8.250 nan 0.000 0.440 359 E N -0.271 119.921 120.200 -0.013 0.000 2.331 359 E HA -0.110 4.242 4.350 0.003 0.000 0.199 359 E C 2.033 178.624 176.600 -0.015 0.000 1.008 359 E CA 1.476 57.867 56.400 -0.013 0.000 0.843 359 E CB -1.316 28.375 29.700 -0.014 0.000 0.761 359 E HN 0.717 nan 8.360 nan 0.000 0.507 360 C N -1.237 118.053 119.300 -0.017 0.000 2.673 360 C HA 0.552 5.014 4.460 0.003 0.000 0.264 360 C C 2.128 177.111 174.990 -0.013 0.000 1.304 360 C CA 0.264 59.272 59.018 -0.018 0.000 1.727 360 C CB -0.298 27.427 27.740 -0.024 0.000 1.932 360 C HN 1.004 nan 8.230 nan 0.000 0.563 361 G N 0.956 109.750 108.800 -0.009 0.000 2.149 361 G HA2 -0.203 3.759 3.960 0.003 0.000 0.235 361 G HA3 -0.203 3.759 3.960 0.003 0.000 0.235 361 G C 0.170 175.069 174.900 -0.001 0.000 1.018 361 G CA 0.364 45.461 45.100 -0.005 0.000 0.728 361 G HN 0.440 nan 8.290 nan 0.000 0.508 362 V N -0.073 119.841 119.914 0.000 0.000 2.763 362 V HA 0.205 4.327 4.120 0.003 0.000 0.306 362 V C 1.544 177.648 176.094 0.017 0.000 1.059 362 V CA 1.505 63.811 62.300 0.010 0.000 1.138 362 V CB 0.964 32.793 31.823 0.010 0.000 0.940 362 V HN 0.585 nan 8.190 nan 0.000 0.489 363 E N 3.777 123.996 120.200 0.032 0.000 2.057 363 E HA 0.085 4.437 4.350 0.003 0.000 0.190 363 E C -0.002 176.630 176.600 0.054 0.000 0.969 363 E CA 0.746 57.169 56.400 0.039 0.000 0.812 363 E CB 0.217 29.945 29.700 0.048 0.000 0.777 363 E HN 0.802 nan 8.360 nan 0.000 0.455 364 N N 0.259 119.023 118.700 0.106 0.000 2.480 364 N HA 0.372 5.114 4.740 0.003 0.000 0.289 364 N C -1.593 174.022 175.510 0.174 0.000 1.073 364 N CA -0.223 52.897 53.050 0.116 0.000 0.885 364 N CB 2.549 41.164 38.487 0.214 0.000 1.421 364 N HN -0.015 nan 8.380 nan 0.000 0.503 365 I N 1.730 122.327 120.570 0.045 0.000 2.433 365 I HA 0.547 4.719 4.170 0.003 0.000 0.292 365 I C -0.896 175.192 176.117 -0.049 0.000 1.001 365 I CA -0.399 60.937 61.300 0.061 0.000 1.119 365 I CB 0.734 38.756 38.000 0.037 0.000 1.289 365 I HN 0.444 nan 8.210 nan 0.000 0.438 366 R N 5.494 125.985 120.500 -0.015 0.000 2.855 366 R HA 0.616 4.957 4.340 0.003 0.000 0.266 366 R C -1.260 175.040 176.300 0.000 0.000 1.034 366 R CA -1.143 54.899 56.100 -0.097 0.000 0.944 366 R CB 2.199 32.318 30.300 -0.302 0.000 1.219 366 R HN 0.507 nan 8.270 nan 0.000 0.474 367 R N 0.612 121.100 120.500 -0.019 0.000 2.532 367 R HA 0.494 4.836 4.340 0.003 0.000 0.297 367 R C -1.128 175.178 176.300 0.010 0.000 0.984 367 R CA -0.435 55.664 56.100 -0.002 0.000 0.884 367 R CB 1.944 32.235 30.300 -0.015 0.000 1.182 367 R HN 0.799 nan 8.270 nan 0.000 0.442 368 A N 3.329 126.164 122.820 0.025 0.000 2.540 368 A HA 0.010 4.332 4.320 0.003 0.000 0.239 368 A C 0.110 177.733 177.584 0.065 0.000 1.061 368 A CA 0.100 52.171 52.037 0.058 0.000 0.758 368 A CB 0.185 19.232 19.000 0.079 0.000 0.991 368 A HN 0.869 nan 8.150 nan 0.000 0.502 369 E N 2.183 122.409 120.200 0.044 0.000 2.414 369 E HA 0.165 4.517 4.350 0.003 0.000 0.263 369 E C -0.074 176.623 176.600 0.163 0.000 1.000 369 E CA -0.104 56.305 56.400 0.015 0.000 0.914 369 E CB 0.407 30.000 29.700 -0.179 0.000 0.948 369 E HN 0.679 nan 8.360 nan 0.000 0.444 370 S N 3.853 119.559 115.700 0.010 0.000 2.584 370 S HA 0.020 4.492 4.470 0.003 0.000 0.270 370 S C 1.567 176.052 174.600 -0.192 0.000 1.346 370 S CA -0.555 57.593 58.200 -0.086 0.000 1.018 370 S CB 0.603 63.689 63.200 -0.190 0.000 0.899 370 S HN 0.516 nan 8.310 nan 0.000 0.542 371 L N 1.568 122.533 121.223 -0.430 0.000 2.042 371 L HA -0.221 4.121 4.340 0.003 0.000 0.210 371 L C 1.368 177.918 176.870 -0.534 0.000 1.076 371 L CA 0.946 55.406 54.840 -0.634 0.000 0.749 371 L CB -0.916 40.483 42.059 -1.100 0.000 0.893 371 L HN 0.648 nan 8.230 nan 0.000 0.432 372 N N -0.443 117.826 118.700 -0.718 0.000 1.276 372 N HA -0.261 4.481 4.740 0.003 0.000 0.137 372 N C 0.989 176.225 175.510 -0.456 0.000 0.642 372 N CA 2.051 54.471 53.050 -1.051 0.000 0.986 372 N CB -1.526 35.975 38.487 -1.643 0.000 1.277 372 N HN 0.364 nan 8.380 nan 0.000 0.495 373 G N 0.525 109.135 108.800 -0.318 0.000 3.233 373 G HA2 0.080 4.042 3.960 0.003 0.000 0.227 373 G HA3 0.080 4.042 3.960 0.003 0.000 0.227 373 G C 0.244 175.196 174.900 0.087 0.000 1.175 373 G CA 0.140 45.314 45.100 0.123 0.000 0.781 373 G HN 0.620 nan 8.290 nan 0.000 0.542 374 N N 1.669 120.391 118.700 0.037 0.000 2.332 374 N HA 0.024 4.765 4.740 0.003 0.000 0.274 374 N C -0.690 174.878 175.510 0.097 0.000 1.351 374 N CA -0.873 52.224 53.050 0.078 0.000 0.875 374 N CB 1.460 39.972 38.487 0.043 0.000 1.140 374 N HN 0.003 nan 8.380 nan 0.000 0.489 375 P HA -0.185 nan 4.420 nan 0.000 0.219 375 P C 1.321 178.640 177.300 0.032 0.000 1.146 375 P CA 0.640 63.770 63.100 0.049 0.000 0.808 375 P CB 0.182 31.905 31.700 0.039 0.000 0.779 376 L N -1.142 120.106 121.223 0.043 0.000 2.191 376 L HA -0.047 4.295 4.340 0.003 0.000 0.212 376 L C 2.352 179.242 176.870 0.034 0.000 1.103 376 L CA 1.443 56.300 54.840 0.027 0.000 0.769 376 L CB -1.420 40.657 42.059 0.029 0.000 0.908 376 L HN -0.164 nan 8.230 nan 0.000 0.438 377 F N -1.233 118.658 119.950 -0.098 0.000 2.206 377 F HA -0.129 4.400 4.527 0.003 0.000 0.298 377 F C 2.390 178.127 175.800 -0.105 0.000 1.090 377 F CA 1.269 59.197 58.000 -0.120 0.000 1.323 377 F CB -0.070 38.833 39.000 -0.162 0.000 1.028 377 F HN 0.008 nan 8.300 nan 0.000 0.492 378 S N 0.411 116.009 115.700 -0.169 0.000 2.382 378 S HA -0.236 4.236 4.470 0.003 0.000 0.228 378 S C 1.891 176.344 174.600 -0.245 0.000 1.027 378 S CA 1.596 59.648 58.200 -0.246 0.000 0.991 378 S CB -0.313 62.826 63.200 -0.102 0.000 0.823 378 S HN 0.308 nan 8.310 nan 0.000 0.469 379 K N 1.999 122.304 120.400 -0.158 0.000 2.057 379 K HA 0.049 4.371 4.320 0.003 0.000 0.207 379 K C 1.956 178.454 176.600 -0.170 0.000 1.049 379 K CA 1.363 57.577 56.287 -0.122 0.000 0.931 379 K CB -0.598 31.870 32.500 -0.053 0.000 0.714 379 K HN 0.227 nan 8.250 nan 0.000 0.440 380 A N 0.819 123.499 122.820 -0.233 0.000 1.908 380 A HA -0.118 4.204 4.320 0.003 0.000 0.218 380 A C 2.176 179.431 177.584 -0.549 0.000 1.181 380 A CA 1.639 53.469 52.037 -0.345 0.000 0.627 380 A CB -0.702 18.147 19.000 -0.253 0.000 0.818 380 A HN 0.330 nan 8.150 nan 0.000 0.445 381 L N -0.908 119.971 121.223 -0.574 0.000 1.994 381 L HA -0.201 4.141 4.340 0.003 0.000 0.208 381 L C 3.153 179.858 176.870 -0.275 0.000 1.071 381 L CA 1.203 55.773 54.840 -0.450 0.000 0.745 381 L CB -0.693 41.075 42.059 -0.486 0.000 0.892 381 L HN 0.440 nan 8.230 nan 0.000 0.431 382 A N -0.148 122.527 122.820 -0.242 0.000 1.908 382 A HA -0.295 4.027 4.320 0.003 0.000 0.218 382 A C 1.993 179.492 177.584 -0.142 0.000 1.181 382 A CA 2.189 54.114 52.037 -0.186 0.000 0.627 382 A CB -0.651 18.249 19.000 -0.167 0.000 0.818 382 A HN 0.460 nan 8.150 nan 0.000 0.445 383 D N -0.240 120.080 120.400 -0.133 0.000 2.117 383 D HA -0.105 4.537 4.640 0.003 0.000 0.197 383 D C 1.844 178.096 176.300 -0.080 0.000 0.987 383 D CA 1.113 55.100 54.000 -0.023 0.000 0.829 383 D CB -0.260 40.574 40.800 0.057 0.000 0.961 383 D HN 0.410 nan 8.370 nan 0.000 0.460 384 L N -0.374 120.663 121.223 -0.309 0.000 2.017 384 L HA -0.162 4.180 4.340 0.003 0.000 0.208 384 L C 2.620 179.270 176.870 -0.366 0.000 1.073 384 L CA 0.734 55.332 54.840 -0.403 0.000 0.745 384 L CB -0.229 41.399 42.059 -0.718 0.000 0.894 384 L HN 0.013 nan 8.230 nan 0.000 0.432 385 V N -1.082 118.595 119.914 -0.394 0.000 2.307 385 V HA -0.350 3.772 4.120 0.003 0.000 0.245 385 V C 2.361 178.440 176.094 -0.025 0.000 1.045 385 V CA 2.012 64.140 62.300 -0.286 0.000 1.024 385 V CB -0.813 30.860 31.823 -0.249 0.000 0.651 385 V HN 0.544 nan 8.190 nan 0.000 0.449 386 H N 0.122 119.115 119.070 -0.128 0.000 2.319 386 H HA -0.167 4.391 4.556 0.003 0.000 0.299 386 H C 2.504 177.813 175.328 -0.031 0.000 1.092 386 H CA 1.617 57.624 56.048 -0.068 0.000 1.302 386 H CB 0.255 29.974 29.762 -0.071 0.000 1.373 386 H HN 0.434 nan 8.280 nan 0.000 0.497 387 S N -0.299 115.368 115.700 -0.054 0.000 2.368 387 S HA -0.213 4.258 4.470 0.003 0.000 0.225 387 S C 2.024 176.606 174.600 -0.031 0.000 1.030 387 S CA 1.221 59.368 58.200 -0.088 0.000 0.999 387 S CB -0.532 62.657 63.200 -0.018 0.000 0.844 387 S HN 0.603 nan 8.310 nan 0.000 0.459 388 H N 1.168 120.177 119.070 -0.102 0.000 2.353 388 H HA 0.008 4.566 4.556 0.003 0.000 0.300 388 H C 2.042 177.340 175.328 -0.050 0.000 1.090 388 H CA 1.494 57.489 56.048 -0.090 0.000 1.327 388 H CB -0.257 29.410 29.762 -0.157 0.000 1.383 388 H HN 0.355 nan 8.280 nan 0.000 0.508 389 I N 1.207 121.752 120.570 -0.042 0.000 2.179 389 I HA -0.316 3.856 4.170 0.003 0.000 0.242 389 I C 2.791 178.863 176.117 -0.074 0.000 1.088 389 I CA 1.376 62.642 61.300 -0.056 0.000 1.357 389 I CB -0.262 37.791 38.000 0.087 0.000 1.051 389 I HN 0.362 nan 8.210 nan 0.000 0.409 390 Q N 0.195 119.956 119.800 -0.065 0.000 2.124 390 Q HA -0.179 4.163 4.340 0.003 0.000 0.202 390 Q C 2.299 178.247 176.000 -0.087 0.000 0.977 390 Q CA 1.910 57.664 55.803 -0.081 0.000 0.850 390 Q CB -0.408 28.248 28.738 -0.138 0.000 0.901 390 Q HN 0.615 nan 8.270 nan 0.000 0.429 391 S N 0.529 116.167 115.700 -0.104 0.000 2.515 391 S HA -0.108 4.364 4.470 0.003 0.000 0.231 391 S C 0.835 175.373 174.600 -0.104 0.000 0.987 391 S CA 0.643 58.789 58.200 -0.090 0.000 0.936 391 S CB -0.142 63.014 63.200 -0.073 0.000 0.766 391 S HN 0.391 nan 8.310 nan 0.000 0.528 392 N N 1.880 120.492 118.700 -0.145 0.000 2.650 392 N HA -0.199 4.543 4.740 0.003 0.000 0.249 392 N C -0.214 175.210 175.510 -0.143 0.000 1.155 392 N CA 1.258 54.221 53.050 -0.144 0.000 0.747 392 N CB -1.442 36.998 38.487 -0.079 0.000 1.132 392 N HN 0.978 nan 8.380 nan 0.000 0.564 393 E N -0.156 119.937 120.200 -0.179 0.000 2.398 393 E HA 0.024 4.376 4.350 0.003 0.000 0.263 393 E C 0.775 177.351 176.600 -0.040 0.000 1.046 393 E CA -0.063 56.289 56.400 -0.080 0.000 0.908 393 E CB 0.517 30.211 29.700 -0.010 0.000 0.963 393 E HN 0.409 nan 8.360 nan 0.000 0.431 394 L N 1.713 122.982 121.223 0.077 0.000 2.463 394 L HA 0.189 4.531 4.340 0.003 0.000 0.219 394 L C 0.551 177.562 176.870 0.235 0.000 1.088 394 L CA 0.225 55.174 54.840 0.181 0.000 0.849 394 L CB 0.213 42.367 42.059 0.159 0.000 1.012 394 L HN 0.853 nan 8.230 nan 0.000 0.468 395 C N -4.018 115.377 119.300 0.159 0.000 3.176 395 C HA 0.481 4.943 4.460 0.003 0.000 0.343 395 C C 0.160 175.196 174.990 0.077 0.000 1.332 395 C CA -1.193 57.880 59.018 0.090 0.000 1.200 395 C CB 0.741 28.511 27.740 0.050 0.000 1.440 395 C HN 0.206 nan 8.230 nan 0.000 0.458 396 S N 0.802 116.530 115.700 0.047 0.000 2.600 396 S HA 0.336 4.808 4.470 0.003 0.000 0.265 396 S C 0.913 175.524 174.600 0.018 0.000 1.325 396 S CA 0.372 58.597 58.200 0.042 0.000 1.002 396 S CB 1.061 64.282 63.200 0.035 0.000 0.921 396 S HN 1.134 nan 8.310 nan 0.000 0.554 397 K N 0.673 121.084 120.400 0.019 0.000 2.113 397 K HA -0.156 4.165 4.320 0.003 0.000 0.208 397 K C 2.213 178.802 176.600 -0.017 0.000 1.047 397 K CA 1.727 58.018 56.287 0.007 0.000 0.928 397 K CB -0.509 31.998 32.500 0.011 0.000 0.716 397 K HN 0.614 nan 8.250 nan 0.000 0.446 398 Q N -0.088 119.691 119.800 -0.035 0.000 2.135 398 Q HA -0.150 4.192 4.340 0.003 0.000 0.204 398 Q C 2.055 177.971 176.000 -0.140 0.000 0.981 398 Q CA 1.224 56.977 55.803 -0.084 0.000 0.856 398 Q CB -0.451 28.225 28.738 -0.105 0.000 0.902 398 Q HN 0.295 nan 8.270 nan 0.000 0.425 399 L N 0.975 122.109 121.223 -0.148 0.000 2.131 399 L HA -0.142 4.200 4.340 0.003 0.000 0.210 399 L C 2.238 179.073 176.870 -0.058 0.000 1.092 399 L CA 2.169 56.917 54.840 -0.153 0.000 0.759 399 L CB -0.852 41.148 42.059 -0.098 0.000 0.903 399 L HN 0.360 nan 8.230 nan 0.000 0.435 400 T N -3.011 111.528 114.554 -0.025 0.000 3.155 400 T HA -0.034 4.318 4.350 0.003 0.000 0.264 400 T C 0.494 175.189 174.700 -0.007 0.000 1.160 400 T CA 0.113 62.214 62.100 0.002 0.000 1.075 400 T CB -0.399 68.477 68.868 0.012 0.000 0.921 400 T HN 0.046 nan 8.240 nan 0.000 0.533 401 L N 1.554 122.760 121.223 -0.027 0.000 2.325 401 L HA 0.650 4.992 4.340 0.003 0.000 0.281 401 L C -0.464 176.391 176.870 -0.025 0.000 1.004 401 L CA -0.747 54.081 54.840 -0.021 0.000 0.823 401 L CB 1.821 43.867 42.059 -0.022 0.000 1.236 401 L HN 0.024 nan 8.230 nan 0.000 0.415 402 S N 2.610 118.306 115.700 -0.006 0.000 2.652 402 S HA 0.370 4.842 4.470 0.003 0.000 0.270 402 S C -0.274 174.332 174.600 0.009 0.000 1.243 402 S CA -0.552 57.651 58.200 0.006 0.000 0.999 402 S CB 0.708 63.915 63.200 0.012 0.000 0.973 402 S HN 0.799 nan 8.310 nan 0.000 0.544 403 C N 3.518 122.831 119.300 0.022 0.000 2.596 403 C HA 0.089 4.551 4.460 0.003 0.000 0.414 403 C C -0.791 174.205 174.990 0.011 0.000 1.396 403 C CA -0.839 58.192 59.018 0.021 0.000 1.698 403 C CB -0.649 27.107 27.740 0.027 0.000 2.572 403 C HN 0.709 nan 8.230 nan 0.000 0.604 404 P HA -0.106 nan 4.420 nan 0.000 0.218 404 P C 0.561 177.862 177.300 0.002 0.000 1.146 404 P CA 1.444 64.546 63.100 0.004 0.000 0.820 404 P CB 0.074 31.776 31.700 0.003 0.000 0.778 405 L N -2.422 118.802 121.223 0.001 0.000 3.202 405 L HA 0.215 4.557 4.340 0.003 0.000 0.278 405 L C 0.371 177.240 176.870 -0.002 0.000 1.268 405 L CA -0.640 54.199 54.840 -0.002 0.000 1.034 405 L CB 0.100 42.155 42.059 -0.006 0.000 1.407 405 L HN -0.075 nan 8.230 nan 0.000 0.581 406 C N 1.415 120.717 119.300 0.003 0.000 2.590 406 C HA 0.162 4.624 4.460 0.003 0.000 0.411 406 C C 1.718 176.709 174.990 0.002 0.000 1.420 406 C CA -0.002 59.018 59.018 0.005 0.000 1.643 406 C CB -0.048 27.699 27.740 0.012 0.000 2.528 406 C HN 0.437 nan 8.230 nan 0.000 0.606 407 V N 3.646 123.559 119.914 -0.001 0.000 2.988 407 V HA 0.350 4.472 4.120 0.003 0.000 0.356 407 V C 0.230 176.326 176.094 0.003 0.000 1.380 407 V CA -0.057 62.243 62.300 -0.000 0.000 1.184 407 V CB -0.846 30.975 31.823 -0.004 0.000 1.204 407 V HN 0.855 nan 8.190 nan 0.000 0.530 408 N N 2.235 120.939 118.700 0.006 0.000 2.476 408 N HA 0.500 5.242 4.740 0.003 0.000 0.257 408 N C -1.759 173.758 175.510 0.011 0.000 0.970 408 N CA -2.059 50.998 53.050 0.010 0.000 0.938 408 N CB 2.346 40.840 38.487 0.012 0.000 1.144 408 N HN 0.051 nan 8.380 nan 0.000 0.500 409 P HA -0.088 nan 4.420 nan 0.000 0.221 409 P C 1.086 178.385 177.300 -0.003 0.000 1.145 409 P CA 0.656 63.761 63.100 0.009 0.000 0.795 409 P CB 0.484 32.195 31.700 0.019 0.000 0.775 410 V N -1.275 118.644 119.914 0.007 0.000 2.719 410 V HA -0.178 3.944 4.120 0.003 0.000 0.252 410 V C 2.483 178.534 176.094 -0.071 0.000 1.065 410 V CA 1.283 63.573 62.300 -0.017 0.000 1.086 410 V CB -1.524 30.340 31.823 0.068 0.000 0.700 410 V HN 0.194 nan 8.190 nan 0.000 0.467 411 C N 0.322 119.612 119.300 -0.016 0.000 2.393 411 C HA -0.237 4.225 4.460 0.003 0.000 0.276 411 C C 2.926 177.903 174.990 -0.021 0.000 1.215 411 C CA 1.765 60.787 59.018 0.007 0.000 1.743 411 C CB -1.158 26.602 27.740 0.033 0.000 2.044 411 C HN 0.609 nan 8.230 nan 0.000 0.464 412 R N 0.951 121.430 120.500 -0.035 0.000 2.103 412 R HA -0.170 4.172 4.340 0.003 0.000 0.242 412 R C 2.132 178.371 176.300 -0.101 0.000 1.142 412 R CA 1.787 57.861 56.100 -0.043 0.000 0.960 412 R CB -0.272 30.009 30.300 -0.031 0.000 0.858 412 R HN 0.518 nan 8.270 nan 0.000 0.439 413 E N -0.289 119.778 120.200 -0.221 0.000 2.106 413 E HA -0.119 4.233 4.350 0.003 0.000 0.192 413 E C 1.988 178.257 176.600 -0.551 0.000 0.984 413 E CA 1.705 57.830 56.400 -0.458 0.000 0.806 413 E CB -0.288 28.941 29.700 -0.785 0.000 0.750 413 E HN 0.417 nan 8.360 nan 0.000 0.458 414 T N 1.670 115.968 114.554 -0.427 0.000 2.737 414 T HA -0.142 4.210 4.350 0.003 0.000 0.265 414 T C 1.863 176.698 174.700 0.223 0.000 1.038 414 T CA 1.493 63.531 62.100 -0.104 0.000 1.144 414 T CB -0.051 68.844 68.868 0.046 0.000 0.866 414 T HN 0.168 nan 8.240 nan 0.000 0.434 415 K N 1.191 121.682 120.400 0.153 0.000 2.020 415 K HA -0.135 4.187 4.320 0.003 0.000 0.212 415 K C 2.405 179.121 176.600 0.194 0.000 1.050 415 K CA 1.858 58.266 56.287 0.201 0.000 0.929 415 K CB -0.385 32.171 32.500 0.094 0.000 0.714 415 K HN 0.206 nan 8.250 nan 0.000 0.443 416 S N 0.635 116.388 115.700 0.089 0.000 2.399 416 S HA -0.119 4.353 4.470 0.003 0.000 0.231 416 S C 1.479 176.121 174.600 0.070 0.000 1.022 416 S CA 1.130 59.368 58.200 0.064 0.000 0.983 416 S CB -0.472 62.740 63.200 0.020 0.000 0.803 416 S HN 0.426 nan 8.310 nan 0.000 0.480 417 F N 1.643 121.542 119.950 -0.084 0.000 2.091 417 F HA -0.194 4.335 4.527 0.003 0.000 0.299 417 F C 1.594 177.251 175.800 -0.238 0.000 1.103 417 F CA 1.530 59.425 58.000 -0.175 0.000 1.228 417 F CB -0.381 38.471 39.000 -0.247 0.000 0.984 417 F HN 0.171 nan 8.300 nan 0.000 0.477 418 F N -0.014 120.008 119.950 0.120 0.000 2.219 418 F HA -0.076 4.453 4.527 0.004 0.000 0.294 418 F C 2.783 178.590 175.800 0.011 0.000 1.086 418 F CA 1.466 59.497 58.000 0.053 0.000 1.330 418 F CB -1.275 37.830 39.000 0.176 0.000 1.047 418 F HN -0.004 nan 8.300 nan 0.000 0.495 419 T N -3.548 111.122 114.554 0.193 0.000 2.962 419 T HA -0.108 4.244 4.350 0.003 0.000 0.270 419 T C 1.759 176.482 174.700 0.038 0.000 1.088 419 T CA 1.474 63.638 62.100 0.106 0.000 1.127 419 T CB -0.546 68.373 68.868 0.084 0.000 0.883 419 T HN 0.083 nan 8.240 nan 0.000 0.493 420 S N 0.906 116.600 115.700 -0.009 0.000 2.575 420 S HA 0.161 4.633 4.470 0.003 0.000 0.215 420 S C 0.648 175.193 174.600 -0.091 0.000 0.966 420 S CA -0.295 57.876 58.200 -0.048 0.000 0.911 420 S CB -0.135 63.031 63.200 -0.057 0.000 0.780 420 S HN 0.501 nan 8.310 nan 0.000 0.514 421 Q N 2.040 121.774 119.800 -0.110 0.000 2.300 421 Q HA 0.047 4.389 4.340 0.003 0.000 0.280 421 Q C 0.231 176.194 176.000 -0.063 0.000 1.033 421 Q CA 0.251 55.979 55.803 -0.124 0.000 0.903 421 Q CB 0.220 28.910 28.738 -0.079 0.000 1.195 421 Q HN 0.470 nan 8.270 nan 0.000 0.386 422 Q N 3.085 122.845 119.800 -0.067 0.000 2.283 422 Q HA 0.057 4.399 4.340 0.003 0.000 0.301 422 Q C -0.386 175.596 176.000 -0.029 0.000 1.063 422 Q CA 0.248 56.026 55.803 -0.042 0.000 0.952 422 Q CB 0.288 29.000 28.738 -0.044 0.000 1.166 422 Q HN 0.491 nan 8.270 nan 0.000 0.381 423 L N 0.000 121.210 121.223 -0.022 0.000 2.949 423 L HA 0.000 4.342 4.340 0.003 0.000 0.249 423 L CA 0.000 54.829 54.840 -0.018 0.000 0.813 423 L CB 0.000 42.048 42.059 -0.019 0.000 0.961 423 L HN 0.000 nan 8.230 nan 0.000 0.502