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 1a4q_1_B DATA FIRST_RESID 76 DATA SEQUENCE EPEWTYPRLS cQGSTFQKAL LISPHRFGEA RGNSAPLIIR EPFIAcGPKE DATA SEQUENCE cKHFALTHYA AQPGGYYNGT REDRNKLRHL ISVKLGKIPT VENSIFHMAA DATA SEQUENCE WSGSAcHDGR EWTYIGVDGP DSNALIKIKY GEAYTDTYHS YANNILRTQE DATA SEQUENCE SAcNcIGGDc YLMITDGSAS GISKCRFLKI REGRIIKEIF PTGRVEHTEE DATA SEQUENCE cTcGFASNKT IEcAcRDNSY TAKRPFVKLN VETDTAEIRL McTETYLDTP DATA SEQUENCE RPDDGSITGP cESNGDKGRG GIKGGFVHQR MASKIGRWYS RTMSKTERMG DATA SEQUENCE MELYVRYDGD PWTDSDALAH SGVMVSMKEP GWYSFGFEIK DKKcDVPcIG DATA SEQUENCE IEMVHDGGKK TWHSAATAIY cLMGSGQLLW DTVTGVDMAL 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 76 E HA 0.000 nan 4.350 nan 0.000 0.291 76 E C 0.000 176.520 176.600 -0.133 0.000 1.382 76 E CA 0.000 56.328 56.400 -0.120 0.000 0.976 76 E CB 0.000 29.590 29.700 -0.184 0.000 0.812 77 P HA 0.178 nan 4.420 nan 0.000 0.271 77 P C -0.910 176.255 177.300 -0.225 0.000 1.233 77 P CA -0.450 62.573 63.100 -0.128 0.000 0.789 77 P CB 0.407 32.057 31.700 -0.083 0.000 0.951 78 E N -0.083 120.019 120.200 -0.163 0.000 2.239 78 E HA 0.264 4.613 4.350 -0.003 0.000 0.261 78 E C -0.941 175.593 176.600 -0.110 0.000 1.016 78 E CA -1.022 55.244 56.400 -0.224 0.000 0.882 78 E CB 0.558 30.222 29.700 -0.060 0.000 1.190 78 E HN 0.365 nan 8.360 nan 0.000 0.415 79 W N 0.830 122.148 121.300 0.030 0.000 2.223 79 W HA 0.108 4.769 4.660 0.002 0.000 0.334 79 W C 0.499 176.982 176.519 -0.061 0.000 1.334 79 W CA -0.442 56.867 57.345 -0.060 0.000 1.246 79 W CB 0.681 30.065 29.460 -0.126 0.000 1.184 79 W HN 0.272 nan 8.180 nan 0.000 0.563 80 T N 2.831 117.461 114.554 0.127 0.000 2.907 80 T HA 0.169 4.517 4.350 -0.003 0.000 0.298 80 T C -0.933 173.577 174.700 -0.318 0.000 1.017 80 T CA 0.234 62.343 62.100 0.016 0.000 1.118 80 T CB 0.104 68.996 68.868 0.041 0.000 0.948 80 T HN 0.131 nan 8.240 nan 0.000 0.531 81 Y N 2.772 123.036 120.300 -0.061 0.000 2.512 81 Y HA 0.414 4.962 4.550 -0.004 0.000 0.348 81 Y C -1.917 173.831 175.900 -0.254 0.000 0.990 81 Y CA -2.588 55.392 58.100 -0.201 0.000 1.033 81 Y CB 1.179 39.551 38.460 -0.147 0.000 1.259 81 Y HN 0.474 nan 8.280 nan 0.000 0.461 82 P HA 0.147 nan 4.420 nan 0.000 0.266 82 P C -0.791 176.467 177.300 -0.069 0.000 1.195 82 P CA 0.173 63.148 63.100 -0.208 0.000 0.768 82 P CB 1.261 32.748 31.700 -0.354 0.000 0.838 83 R N 1.082 121.568 120.500 -0.023 0.000 2.960 83 R HA 0.561 4.899 4.340 -0.003 0.000 0.249 83 R C 0.059 176.359 176.300 -0.000 0.000 1.192 83 R CA -1.379 54.716 56.100 -0.008 0.000 1.035 83 R CB 0.872 31.175 30.300 0.005 0.000 1.234 83 R HN 0.389 nan 8.270 nan 0.000 0.493 84 L N 1.096 122.321 121.223 0.004 0.000 2.461 84 L HA 0.119 4.457 4.340 -0.003 0.000 0.272 84 L C 0.279 177.163 176.870 0.024 0.000 1.197 84 L CA 0.106 54.958 54.840 0.019 0.000 0.836 84 L CB 0.905 42.974 42.059 0.017 0.000 1.105 84 L HN 0.585 nan 8.230 nan 0.000 0.477 85 S N 0.407 116.132 115.700 0.041 0.000 2.579 85 S HA 0.092 4.560 4.470 -0.003 0.000 0.275 85 S C -0.020 174.593 174.600 0.022 0.000 1.345 85 S CA -0.962 57.258 58.200 0.034 0.000 1.031 85 S CB 0.575 63.813 63.200 0.064 0.000 0.892 85 S HN 0.574 nan 8.310 nan 0.000 0.529 86 c N 3.663 122.261 118.600 -0.003 0.000 2.679 86 c HA 0.131 4.700 4.570 -0.003 0.000 0.417 86 c C 1.127 175.218 174.090 0.003 0.000 1.302 86 c CA -0.805 55.518 56.329 -0.010 0.000 1.973 86 c CB -0.577 41.912 42.510 -0.036 0.000 2.715 86 c HN 0.777 nan 8.230 nan 0.000 0.628 87 Q N 2.095 121.900 119.800 0.008 0.000 2.349 87 Q HA 0.457 4.796 4.340 -0.003 0.000 0.287 87 Q C 0.036 176.046 176.000 0.017 0.000 1.044 87 Q CA 0.416 56.233 55.803 0.022 0.000 0.918 87 Q CB 0.307 29.054 28.738 0.015 0.000 1.242 87 Q HN 1.101 nan 8.270 nan 0.000 0.405 88 G N 0.375 109.205 108.800 0.051 0.000 2.340 88 G HA2 0.285 4.243 3.960 -0.003 0.000 0.300 88 G HA3 0.285 4.243 3.960 -0.003 0.000 0.300 88 G C -0.470 174.517 174.900 0.145 0.000 1.488 88 G CA -0.129 45.004 45.100 0.054 0.000 0.878 88 G HN 0.884 nan 8.290 nan 0.000 0.618 89 S N -1.868 113.939 115.700 0.178 0.000 2.820 89 S HA 0.569 5.038 4.470 -0.003 0.000 0.265 89 S C 0.315 175.173 174.600 0.429 0.000 1.043 89 S CA 0.859 59.251 58.200 0.320 0.000 1.245 89 S CB 0.954 64.276 63.200 0.203 0.000 1.187 89 S HN 1.498 nan 8.310 nan 0.000 0.673 90 T N 0.914 115.643 114.554 0.292 0.000 2.894 90 T HA 0.693 5.042 4.350 -0.003 0.000 0.309 90 T C -1.818 172.987 174.700 0.175 0.000 1.208 90 T CA -0.411 61.877 62.100 0.312 0.000 1.016 90 T CB 0.892 69.893 68.868 0.223 0.000 1.192 90 T HN 0.069 nan 8.240 nan 0.000 0.491 91 F N 2.353 122.200 119.950 -0.172 0.000 2.380 91 F HA 0.710 5.235 4.527 -0.002 0.000 0.321 91 F C 0.728 176.539 175.800 0.019 0.000 1.103 91 F CA -0.570 57.323 58.000 -0.179 0.000 1.067 91 F CB 1.314 40.189 39.000 -0.209 0.000 1.265 91 F HN 0.362 nan 8.300 nan 0.000 0.517 92 Q N 0.479 120.375 119.800 0.159 0.000 2.418 92 Q HA 0.194 4.532 4.340 -0.003 0.000 0.282 92 Q C -0.988 174.938 176.000 -0.124 0.000 1.044 92 Q CA -1.066 54.802 55.803 0.109 0.000 0.813 92 Q CB 2.660 31.398 28.738 -0.000 0.000 1.428 92 Q HN 0.544 nan 8.270 nan 0.000 0.402 93 K N 0.647 120.834 120.400 -0.355 0.000 2.447 93 K HA 0.240 4.558 4.320 -0.003 0.000 0.281 93 K C 0.126 176.477 176.600 -0.415 0.000 1.031 93 K CA 0.614 56.343 56.287 -0.930 0.000 1.019 93 K CB 0.443 32.676 32.500 -0.446 0.000 0.918 93 K HN 0.714 nan 8.250 nan 0.000 0.476 94 A N 5.545 128.120 122.820 -0.408 0.000 1.969 94 A HA 0.284 4.602 4.320 -0.003 0.000 0.205 94 A C 0.189 177.711 177.584 -0.103 0.000 1.364 94 A CA 0.126 52.052 52.037 -0.186 0.000 0.756 94 A CB 0.455 19.370 19.000 -0.141 0.000 0.988 94 A HN 0.637 nan 8.150 nan 0.000 0.490 95 L N -0.037 121.134 121.223 -0.087 0.000 2.545 95 L HA 0.497 4.836 4.340 -0.003 0.000 0.258 95 L C -2.296 174.577 176.870 0.005 0.000 0.942 95 L CA -0.819 54.010 54.840 -0.017 0.000 0.855 95 L CB 2.300 44.365 42.059 0.010 0.000 1.374 95 L HN 0.347 nan 8.230 nan 0.000 0.411 96 L N 4.991 126.232 121.223 0.030 0.000 2.333 96 L HA 0.603 4.941 4.340 -0.003 0.000 0.280 96 L C -1.253 175.659 176.870 0.071 0.000 1.004 96 L CA -0.158 54.716 54.840 0.057 0.000 0.820 96 L CB 1.587 43.678 42.059 0.054 0.000 1.247 96 L HN 0.336 nan 8.230 nan 0.000 0.416 97 I N 4.276 124.902 120.570 0.092 0.000 2.371 97 I HA 0.307 4.475 4.170 -0.003 0.000 0.282 97 I C 0.022 176.225 176.117 0.143 0.000 1.031 97 I CA 0.003 61.380 61.300 0.129 0.000 1.180 97 I CB 0.831 38.941 38.000 0.182 0.000 1.336 97 I HN 0.687 nan 8.210 nan 0.000 0.467 98 S N 8.508 124.271 115.700 0.105 0.000 2.406 98 S HA 0.448 4.916 4.470 -0.003 0.000 0.224 98 S C -1.659 172.943 174.600 0.004 0.000 1.426 98 S CA -1.228 57.025 58.200 0.088 0.000 1.179 98 S CB 0.783 64.007 63.200 0.040 0.000 1.042 98 S HN 0.276 nan 8.310 nan 0.000 0.479 99 P HA -0.053 nan 4.420 nan 0.000 0.219 99 P C 0.831 177.926 177.300 -0.341 0.000 1.150 99 P CA 0.913 63.937 63.100 -0.126 0.000 0.814 99 P CB 0.054 31.607 31.700 -0.245 0.000 0.787 100 H N -1.315 117.697 119.070 -0.097 0.000 2.547 100 H HA 0.185 4.739 4.556 -0.003 0.000 0.266 100 H C 1.668 176.813 175.328 -0.305 0.000 0.988 100 H CA 0.399 56.298 56.048 -0.248 0.000 1.147 100 H CB 0.015 29.559 29.762 -0.364 0.000 1.365 100 H HN 0.115 nan 8.280 nan 0.000 0.589 101 R N 0.274 120.541 120.500 -0.388 0.000 2.285 101 R HA -0.067 4.272 4.340 -0.003 0.000 0.213 101 R C 0.190 176.041 176.300 -0.749 0.000 1.068 101 R CA 0.706 56.439 56.100 -0.612 0.000 1.004 101 R CB 0.050 29.821 30.300 -0.880 0.000 0.873 101 R HN 0.206 nan 8.270 nan 0.000 0.467 102 F N -1.983 117.909 119.950 -0.097 0.000 2.698 102 F HA 0.307 4.832 4.527 -0.003 0.000 0.304 102 F C 1.537 177.263 175.800 -0.124 0.000 1.108 102 F CA -0.505 57.436 58.000 -0.097 0.000 1.263 102 F CB 0.680 39.619 39.000 -0.101 0.000 1.013 102 F HN -0.140 nan 8.300 nan 0.000 0.532 103 G N -0.233 108.528 108.800 -0.065 0.000 3.523 103 G HA2 0.144 4.102 3.960 -0.003 0.000 0.270 103 G HA3 0.144 4.102 3.960 -0.003 0.000 0.270 103 G C 0.111 174.953 174.900 -0.097 0.000 1.134 103 G CA -0.226 44.804 45.100 -0.117 0.000 0.825 103 G HN 0.155 nan 8.290 nan 0.000 0.534 104 E N -0.025 120.153 120.200 -0.036 0.000 2.415 104 E HA 0.403 4.752 4.350 -0.003 0.000 0.262 104 E C 1.498 178.101 176.600 0.005 0.000 1.038 104 E CA 0.370 56.767 56.400 -0.006 0.000 0.921 104 E CB 1.041 30.749 29.700 0.012 0.000 0.950 104 E HN 0.056 nan 8.360 nan 0.000 0.438 105 A N 3.580 126.413 122.820 0.022 0.000 1.972 105 A HA -0.234 4.084 4.320 -0.003 0.000 0.219 105 A C 1.827 179.420 177.584 0.015 0.000 1.169 105 A CA 1.847 53.899 52.037 0.024 0.000 0.635 105 A CB -0.471 18.553 19.000 0.039 0.000 0.810 105 A HN 0.664 nan 8.150 nan 0.000 0.446 106 R N -0.314 120.196 120.500 0.017 0.000 2.310 106 R HA 0.233 4.572 4.340 -0.003 0.000 0.202 106 R C 0.882 177.190 176.300 0.015 0.000 0.933 106 R CA 0.528 56.636 56.100 0.014 0.000 1.054 106 R CB -0.359 29.951 30.300 0.016 0.000 0.985 106 R HN 0.308 nan 8.270 nan 0.000 0.489 107 G N 0.279 109.089 108.800 0.018 0.000 2.537 107 G HA2 0.153 4.112 3.960 -0.003 0.000 0.297 107 G HA3 0.153 4.112 3.960 -0.003 0.000 0.297 107 G C -0.568 174.338 174.900 0.010 0.000 1.310 107 G CA -0.996 44.119 45.100 0.024 0.000 1.027 107 G HN 0.346 nan 8.290 nan 0.000 0.505 108 N N -0.951 117.752 118.700 0.004 0.000 2.351 108 N HA 0.257 4.995 4.740 -0.003 0.000 0.254 108 N C -0.378 175.117 175.510 -0.025 0.000 1.241 108 N CA -0.184 52.858 53.050 -0.013 0.000 0.883 108 N CB 1.013 39.487 38.487 -0.021 0.000 1.202 108 N HN 0.223 nan 8.380 nan 0.000 0.512 109 S N 0.254 115.945 115.700 -0.014 0.000 2.704 109 S HA 0.724 5.192 4.470 -0.003 0.000 0.305 109 S C -0.295 174.289 174.600 -0.026 0.000 1.107 109 S CA -0.633 57.549 58.200 -0.030 0.000 0.993 109 S CB 1.875 65.067 63.200 -0.013 0.000 1.110 109 S HN 0.200 nan 8.310 nan 0.000 0.534 110 A N 2.875 125.671 122.820 -0.039 0.000 3.258 110 A HA 0.477 4.795 4.320 -0.003 0.000 0.318 110 A C -2.811 174.741 177.584 -0.053 0.000 0.990 110 A CA -1.410 50.609 52.037 -0.031 0.000 0.885 110 A CB 0.020 19.012 19.000 -0.012 0.000 1.090 110 A HN 0.482 nan 8.150 nan 0.000 0.479 111 P HA 0.112 nan 4.420 nan 0.000 0.265 111 P C -0.190 177.049 177.300 -0.103 0.000 1.193 111 P CA 0.411 63.400 63.100 -0.186 0.000 0.765 111 P CB 0.898 32.336 31.700 -0.437 0.000 0.823 112 L N 3.970 125.151 121.223 -0.070 0.000 2.397 112 L HA 0.268 4.607 4.340 -0.003 0.000 0.271 112 L C 1.128 178.070 176.870 0.119 0.000 1.148 112 L CA -0.684 54.167 54.840 0.018 0.000 0.825 112 L CB 0.229 42.257 42.059 -0.052 0.000 1.117 112 L HN 0.284 nan 8.230 nan 0.000 0.456 113 I N 4.389 125.074 120.570 0.192 0.000 2.396 113 I HA 0.183 4.352 4.170 -0.003 0.000 0.289 113 I C -0.060 176.191 176.117 0.222 0.000 1.056 113 I CA 0.043 61.495 61.300 0.253 0.000 1.365 113 I CB 0.636 38.797 38.000 0.268 0.000 1.407 113 I HN 0.454 nan 8.210 nan 0.000 0.509 114 I N 4.818 125.508 120.570 0.199 0.000 3.279 114 I HA 0.721 4.889 4.170 -0.003 0.000 0.315 114 I C -0.651 175.538 176.117 0.120 0.000 1.187 114 I CA -0.758 60.617 61.300 0.125 0.000 0.953 114 I CB 2.068 40.087 38.000 0.033 0.000 1.279 114 I HN 0.432 nan 8.210 nan 0.000 0.465 115 R N 0.023 120.576 120.500 0.089 0.000 2.762 115 R HA 0.408 4.746 4.340 -0.003 0.000 0.271 115 R C -1.197 175.155 176.300 0.086 0.000 1.038 115 R CA -0.967 55.166 56.100 0.054 0.000 0.906 115 R CB 1.496 31.837 30.300 0.067 0.000 1.259 115 R HN 0.794 nan 8.270 nan 0.000 0.457 116 E N 0.526 120.781 120.200 0.090 0.000 2.183 116 E HA -0.160 4.188 4.350 -0.003 0.000 0.196 116 E C -2.429 174.333 176.600 0.269 0.000 1.364 116 E CA 0.505 57.039 56.400 0.222 0.000 0.700 116 E CB -1.200 28.657 29.700 0.262 0.000 1.106 116 E HN 0.259 nan 8.360 nan 0.000 0.347 117 P HA 0.303 nan 4.420 nan 0.000 0.272 117 P C -0.217 177.077 177.300 -0.010 0.000 1.230 117 P CA -0.105 63.091 63.100 0.159 0.000 0.788 117 P CB 0.531 32.404 31.700 0.288 0.000 0.949 118 F N -1.095 118.616 119.950 -0.399 0.000 2.773 118 F HA 0.686 5.211 4.527 -0.003 0.000 0.314 118 F C -1.697 173.838 175.800 -0.442 0.000 1.160 118 F CA -1.322 55.959 58.000 -1.199 0.000 0.920 118 F CB 0.710 39.253 39.000 -0.763 0.000 1.323 118 F HN 0.063 nan 8.300 nan 0.000 0.457 119 I N 1.651 122.075 120.570 -0.244 0.000 2.608 119 I HA 0.823 4.992 4.170 -0.003 0.000 0.295 119 I C -0.769 175.444 176.117 0.159 0.000 1.049 119 I CA -1.127 60.067 61.300 -0.177 0.000 1.063 119 I CB 2.050 39.542 38.000 -0.846 0.000 1.248 119 I HN 1.014 nan 8.210 nan 0.000 0.424 120 A N 4.425 127.459 122.820 0.357 0.000 2.515 120 A HA 0.828 5.146 4.320 -0.003 0.000 0.298 120 A C -1.390 176.522 177.584 0.547 0.000 1.059 120 A CA -0.433 51.911 52.037 0.512 0.000 0.698 120 A CB 1.551 20.956 19.000 0.675 0.000 1.289 120 A HN 0.748 nan 8.150 nan 0.000 0.404 121 c N 0.842 119.695 118.600 0.420 0.000 2.507 121 c HA 0.893 5.461 4.570 -0.003 0.000 0.319 121 c C 1.136 175.262 174.090 0.060 0.000 1.208 121 c CA -0.108 56.409 56.329 0.314 0.000 1.619 121 c CB 1.240 43.907 42.510 0.260 0.000 2.230 121 c HN 1.205 nan 8.230 nan 0.000 0.492 122 G N 1.509 110.225 108.800 -0.140 0.000 2.702 122 G HA2 0.531 4.489 3.960 -0.003 0.000 0.254 122 G HA3 0.531 4.489 3.960 -0.003 0.000 0.254 122 G C -2.024 172.734 174.900 -0.237 0.000 1.380 122 G CA -0.609 44.159 45.100 -0.554 0.000 1.042 122 G HN 0.450 nan 8.290 nan 0.000 0.557 123 P HA 0.050 nan 4.420 nan 0.000 0.221 123 P C 1.263 178.538 177.300 -0.042 0.000 1.150 123 P CA 1.125 64.185 63.100 -0.068 0.000 0.800 123 P CB 0.320 31.998 31.700 -0.035 0.000 0.787 124 K N -0.745 119.621 120.400 -0.057 0.000 2.391 124 K HA 0.211 4.529 4.320 -0.003 0.000 0.197 124 K C 0.672 177.285 176.600 0.023 0.000 1.087 124 K CA 0.493 56.775 56.287 -0.008 0.000 1.012 124 K CB 0.829 33.328 32.500 -0.001 0.000 0.925 124 K HN 0.401 nan 8.250 nan 0.000 0.547 125 E N -0.923 119.306 120.200 0.047 0.000 2.407 125 E HA 0.398 4.746 4.350 -0.003 0.000 0.279 125 E C -1.280 175.415 176.600 0.160 0.000 1.012 125 E CA -0.949 55.504 56.400 0.088 0.000 0.800 125 E CB 1.163 30.916 29.700 0.089 0.000 1.276 125 E HN -0.129 nan 8.360 nan 0.000 0.452 126 c N 1.167 119.846 118.600 0.132 0.000 2.411 126 c HA 0.591 5.160 4.570 -0.003 0.000 0.330 126 c C -0.420 173.692 174.090 0.037 0.000 1.224 126 c CA -0.638 55.785 56.329 0.156 0.000 1.770 126 c CB 0.624 43.193 42.510 0.098 0.000 2.297 126 c HN 0.592 nan 8.230 nan 0.000 0.507 127 K N 1.027 121.417 120.400 -0.017 0.000 2.182 127 K HA 0.335 4.653 4.320 -0.003 0.000 0.262 127 K C -0.547 175.827 176.600 -0.376 0.000 0.957 127 K CA -0.317 55.736 56.287 -0.391 0.000 0.842 127 K CB 1.183 33.105 32.500 -0.964 0.000 1.099 127 K HN 0.821 nan 8.250 nan 0.000 0.438 128 H N 3.840 122.589 119.070 -0.534 0.000 2.641 128 H HA 0.221 4.776 4.556 -0.003 0.000 0.295 128 H C -1.062 173.902 175.328 -0.607 0.000 1.070 128 H CA -0.739 55.047 56.048 -0.437 0.000 1.257 128 H CB 0.276 29.880 29.762 -0.263 0.000 1.393 128 H HN 0.345 nan 8.280 nan 0.000 0.464 129 F N 3.118 122.770 119.950 -0.497 0.000 2.399 129 F HA 0.628 5.153 4.527 -0.003 0.000 0.328 129 F C 0.382 175.809 175.800 -0.622 0.000 1.084 129 F CA -0.144 57.418 58.000 -0.730 0.000 1.053 129 F CB 1.799 39.972 39.000 -1.378 0.000 1.209 129 F HN 0.616 nan 8.300 nan 0.000 0.502 130 A N 1.241 123.932 122.820 -0.215 0.000 2.564 130 A HA 0.748 5.067 4.320 -0.003 0.000 0.291 130 A C -2.348 175.218 177.584 -0.030 0.000 1.102 130 A CA -0.646 51.330 52.037 -0.102 0.000 0.660 130 A CB 1.123 20.036 19.000 -0.145 0.000 1.283 130 A HN 0.477 nan 8.150 nan 0.000 0.430 131 L N 1.445 122.682 121.223 0.024 0.000 2.295 131 L HA 0.555 4.893 4.340 -0.003 0.000 0.281 131 L C 0.767 177.626 176.870 -0.019 0.000 1.018 131 L CA 0.173 55.031 54.840 0.029 0.000 0.841 131 L CB 0.684 42.795 42.059 0.087 0.000 1.218 131 L HN 0.850 nan 8.230 nan 0.000 0.424 132 T N 1.116 115.638 114.554 -0.054 0.000 2.882 132 T HA 0.155 4.503 4.350 -0.003 0.000 0.287 132 T C 0.871 175.584 174.700 0.022 0.000 1.014 132 T CA 0.092 62.179 62.100 -0.021 0.000 1.049 132 T CB 0.406 69.196 68.868 -0.130 0.000 1.001 132 T HN 0.644 nan 8.240 nan 0.000 0.525 133 H N 2.036 121.216 119.070 0.183 0.000 2.524 133 H HA 0.231 4.785 4.556 -0.002 0.000 0.280 133 H C -0.458 175.064 175.328 0.324 0.000 1.018 133 H CA 0.072 56.266 56.048 0.244 0.000 1.165 133 H CB -0.313 29.581 29.762 0.221 0.000 1.411 133 H HN 0.722 nan 8.280 nan 0.000 0.569 134 Y N -0.332 120.109 120.300 0.235 0.000 3.234 134 Y HA -0.261 4.287 4.550 -0.003 0.000 0.207 134 Y C -0.480 175.529 175.900 0.182 0.000 1.316 134 Y CA 0.169 58.397 58.100 0.214 0.000 1.309 134 Y CB -1.562 36.982 38.460 0.140 0.000 1.408 134 Y HN 0.354 nan 8.280 nan 0.000 0.544 135 A N -0.025 123.010 122.820 0.359 0.000 2.594 135 A HA 0.993 5.311 4.320 -0.003 0.000 0.295 135 A C -0.904 176.848 177.584 0.281 0.000 1.071 135 A CA -0.192 52.063 52.037 0.363 0.000 0.685 135 A CB 1.197 20.452 19.000 0.426 0.000 1.285 135 A HN 1.231 nan 8.150 nan 0.000 0.405 136 A N 0.424 123.399 122.820 0.257 0.000 2.350 136 A HA 0.826 5.144 4.320 -0.003 0.000 0.318 136 A C -0.545 177.146 177.584 0.178 0.000 1.132 136 A CA -0.575 51.561 52.037 0.165 0.000 0.811 136 A CB 1.431 20.493 19.000 0.103 0.000 1.313 136 A HN 0.887 nan 8.150 nan 0.000 0.454 137 Q N 1.318 121.146 119.800 0.047 0.000 2.333 137 Q HA 0.444 4.782 4.340 -0.003 0.000 0.265 137 Q C -2.637 173.330 176.000 -0.056 0.000 0.989 137 Q CA -2.190 53.577 55.803 -0.060 0.000 0.842 137 Q CB 2.095 30.552 28.738 -0.469 0.000 1.262 137 Q HN 0.561 nan 8.270 nan 0.000 0.451 138 P HA 0.345 nan 4.420 nan 0.000 0.274 138 P C -0.475 176.872 177.300 0.079 0.000 1.231 138 P CA 0.167 63.312 63.100 0.075 0.000 0.790 138 P CB 1.414 33.133 31.700 0.032 0.000 0.951 139 G N -0.555 108.253 108.800 0.015 0.000 2.430 139 G HA2 0.470 4.428 3.960 -0.003 0.000 0.300 139 G HA3 0.470 4.428 3.960 -0.003 0.000 0.300 139 G C -0.302 174.284 174.900 -0.524 0.000 1.330 139 G CA -0.124 44.903 45.100 -0.121 0.000 0.813 139 G HN 0.484 nan 8.290 nan 0.000 0.487 140 G N -1.552 106.922 108.800 -0.542 0.000 3.441 140 G HA2 0.371 4.329 3.960 -0.003 0.000 0.263 140 G HA3 0.371 4.329 3.960 -0.003 0.000 0.263 140 G C -0.222 174.253 174.900 -0.708 0.000 1.014 140 G CA 0.149 44.830 45.100 -0.698 0.000 0.833 140 G HN 0.336 nan 8.290 nan 0.000 0.514 141 Y N 0.584 120.833 120.300 -0.086 0.000 2.774 141 Y HA 0.352 4.900 4.550 -0.003 0.000 0.305 141 Y C 0.982 177.019 175.900 0.227 0.000 1.067 141 Y CA -1.640 56.501 58.100 0.068 0.000 1.304 141 Y CB -0.004 38.525 38.460 0.115 0.000 1.209 141 Y HN 0.152 nan 8.280 nan 0.000 0.543 142 Y N -0.870 119.528 120.300 0.163 0.000 2.439 142 Y HA -0.055 4.493 4.550 -0.003 0.000 0.292 142 Y C 0.636 176.595 175.900 0.098 0.000 1.130 142 Y CA -0.333 57.862 58.100 0.158 0.000 1.254 142 Y CB -0.842 37.725 38.460 0.177 0.000 1.000 142 Y HN 0.181 nan 8.280 nan 0.000 0.554 143 N N -0.011 118.831 118.700 0.236 0.000 2.475 143 N HA 0.289 5.027 4.740 -0.003 0.000 0.267 143 N C 1.092 176.660 175.510 0.097 0.000 1.169 143 N CA 0.757 53.886 53.050 0.132 0.000 0.947 143 N CB 0.428 38.977 38.487 0.102 0.000 1.061 143 N HN 0.399 nan 8.380 nan 0.000 0.466 144 G N 0.908 109.723 108.800 0.026 0.000 2.213 144 G HA2 -0.326 3.632 3.960 -0.003 0.000 0.236 144 G HA3 -0.326 3.632 3.960 -0.003 0.000 0.236 144 G C 0.912 175.694 174.900 -0.197 0.000 0.991 144 G CA 0.440 45.527 45.100 -0.021 0.000 0.629 144 G HN 0.637 nan 8.290 nan 0.000 0.517 145 T N -1.865 112.544 114.554 -0.242 0.000 3.160 145 T HA 0.264 4.613 4.350 -0.003 0.000 0.257 145 T C 1.664 176.111 174.700 -0.423 0.000 1.147 145 T CA 1.216 62.954 62.100 -0.603 0.000 1.064 145 T CB 0.211 68.984 68.868 -0.157 0.000 0.949 145 T HN 0.423 nan 8.240 nan 0.000 0.526 146 R N 0.576 120.894 120.500 -0.304 0.000 2.312 146 R HA 0.214 4.553 4.340 -0.003 0.000 0.205 146 R C 0.068 176.263 176.300 -0.176 0.000 0.904 146 R CA -0.076 55.778 56.100 -0.409 0.000 1.052 146 R CB 0.337 30.353 30.300 -0.474 0.000 1.014 146 R HN 0.544 nan 8.270 nan 0.000 0.503 147 E N 0.131 120.286 120.200 -0.074 0.000 2.349 147 E HA 0.011 4.359 4.350 -0.003 0.000 0.262 147 E C -0.114 176.589 176.600 0.171 0.000 1.088 147 E CA -0.353 56.069 56.400 0.037 0.000 0.899 147 E CB 0.945 30.681 29.700 0.059 0.000 1.044 147 E HN 0.112 nan 8.360 nan 0.000 0.420 148 D N 1.181 121.628 120.400 0.079 0.000 2.183 148 D HA -0.004 4.634 4.640 -0.003 0.000 0.205 148 D C 0.172 176.466 176.300 -0.010 0.000 0.962 148 D CA 1.092 55.128 54.000 0.059 0.000 0.849 148 D CB 0.367 41.153 40.800 -0.023 0.000 0.978 148 D HN 0.246 nan 8.370 nan 0.000 0.488 149 R N 0.598 121.027 120.500 -0.119 0.000 2.621 149 R HA 0.420 4.759 4.340 -0.003 0.000 0.284 149 R C -0.894 175.346 176.300 -0.099 0.000 0.998 149 R CA -0.676 55.229 56.100 -0.324 0.000 0.895 149 R CB 1.933 31.671 30.300 -0.937 0.000 1.195 149 R HN 0.087 nan 8.270 nan 0.000 0.450 150 N N -0.431 118.320 118.700 0.084 0.000 3.261 150 N HA 0.076 4.815 4.740 -0.003 0.000 0.248 150 N C -0.767 174.888 175.510 0.242 0.000 1.498 150 N CA -1.005 52.134 53.050 0.148 0.000 0.884 150 N CB 0.692 39.276 38.487 0.162 0.000 1.428 150 N HN 0.301 nan 8.380 nan 0.000 0.517 151 K N -0.616 119.892 120.400 0.180 0.000 2.525 151 K HA 0.206 4.524 4.320 -0.003 0.000 0.192 151 K C 0.347 177.051 176.600 0.173 0.000 1.029 151 K CA 0.375 56.761 56.287 0.164 0.000 1.029 151 K CB -0.105 32.456 32.500 0.102 0.000 0.814 151 K HN 0.281 nan 8.250 nan 0.000 0.503 152 L N 0.296 121.645 121.223 0.210 0.000 2.515 152 L HA 0.108 4.447 4.340 -0.003 0.000 0.223 152 L C 0.542 177.700 176.870 0.480 0.000 1.079 152 L CA 0.694 55.693 54.840 0.265 0.000 0.857 152 L CB -0.032 42.130 42.059 0.171 0.000 1.050 152 L HN -0.014 nan 8.230 nan 0.000 0.476 153 R N 0.378 121.078 120.500 0.333 0.000 2.623 153 R HA 0.187 4.526 4.340 -0.003 0.000 0.271 153 R C -0.722 175.758 176.300 0.301 0.000 1.043 153 R CA 0.248 56.502 56.100 0.257 0.000 1.083 153 R CB 0.185 30.555 30.300 0.116 0.000 0.974 153 R HN 0.152 nan 8.270 nan 0.000 0.436 154 H N 0.024 119.169 119.070 0.125 0.000 2.930 154 H HA 0.255 4.809 4.556 -0.003 0.000 0.371 154 H C -0.930 174.390 175.328 -0.012 0.000 1.169 154 H CA -0.805 55.304 56.048 0.102 0.000 1.157 154 H CB 1.468 31.347 29.762 0.195 0.000 1.789 154 H HN 0.281 nan 8.280 nan 0.000 0.547 155 L N 4.040 125.320 121.223 0.096 0.000 2.361 155 L HA 0.400 4.739 4.340 -0.003 0.000 0.278 155 L C -0.826 176.073 176.870 0.048 0.000 1.113 155 L CA -0.068 54.828 54.840 0.094 0.000 0.849 155 L CB -0.649 41.499 42.059 0.149 0.000 1.155 155 L HN 0.586 nan 8.230 nan 0.000 0.452 156 I N 2.129 122.650 120.570 -0.082 0.000 3.002 156 I HA 0.963 5.132 4.170 -0.003 0.000 0.310 156 I C -0.403 175.598 176.117 -0.193 0.000 1.087 156 I CA -0.427 60.698 61.300 -0.291 0.000 1.017 156 I CB 2.189 39.760 38.000 -0.716 0.000 1.226 156 I HN 0.609 nan 8.210 nan 0.000 0.443 157 S N 1.695 117.205 115.700 -0.317 0.000 2.607 157 S HA 0.936 5.405 4.470 -0.003 0.000 0.273 157 S C -0.750 173.585 174.600 -0.440 0.000 1.148 157 S CA -0.333 57.544 58.200 -0.537 0.000 0.833 157 S CB 1.494 64.112 63.200 -0.970 0.000 1.130 157 S HN 1.668 nan 8.310 nan 0.000 0.470 158 V N -1.480 118.170 119.914 -0.441 0.000 3.102 158 V HA 0.686 4.804 4.120 -0.003 0.000 0.312 158 V C -0.274 175.650 176.094 -0.283 0.000 1.135 158 V CA -1.322 60.798 62.300 -0.301 0.000 1.022 158 V CB 1.506 33.199 31.823 -0.218 0.000 1.056 158 V HN 1.203 nan 8.190 nan 0.000 0.436 159 K N 1.493 121.776 120.400 -0.195 0.000 2.451 159 K HA 0.231 4.549 4.320 -0.003 0.000 0.280 159 K C -0.310 176.237 176.600 -0.088 0.000 1.020 159 K CA -0.487 55.717 56.287 -0.138 0.000 1.008 159 K CB 0.661 33.109 32.500 -0.088 0.000 0.917 159 K HN 0.757 nan 8.250 nan 0.000 0.478 160 L N 4.792 125.976 121.223 -0.066 0.000 2.559 160 L HA 0.082 4.420 4.340 -0.003 0.000 0.274 160 L C 1.017 177.881 176.870 -0.010 0.000 1.205 160 L CA 2.152 56.973 54.840 -0.032 0.000 0.907 160 L CB 0.220 42.248 42.059 -0.052 0.000 1.153 160 L HN 0.991 nan 8.230 nan 0.000 0.490 161 G N 2.702 111.510 108.800 0.012 0.000 2.253 161 G HA2 -0.182 3.777 3.960 -0.003 0.000 0.209 161 G HA3 -0.182 3.777 3.960 -0.003 0.000 0.209 161 G C 0.262 175.169 174.900 0.011 0.000 0.997 161 G CA -0.193 44.916 45.100 0.015 0.000 0.640 161 G HN 0.544 nan 8.290 nan 0.000 0.496 162 K N 0.936 121.333 120.400 -0.004 0.000 2.118 162 K HA 0.570 4.888 4.320 -0.003 0.000 0.267 162 K C 0.510 177.102 176.600 -0.013 0.000 0.991 162 K CA -0.806 55.465 56.287 -0.028 0.000 0.916 162 K CB 1.242 33.705 32.500 -0.062 0.000 1.041 162 K HN 0.146 nan 8.250 nan 0.000 0.455 163 I N 4.720 125.275 120.570 -0.025 0.000 2.471 163 I HA 0.080 4.249 4.170 -0.003 0.000 0.286 163 I C -1.826 174.247 176.117 -0.073 0.000 1.079 163 I CA -2.788 58.505 61.300 -0.012 0.000 1.398 163 I CB 0.428 38.427 38.000 -0.002 0.000 1.403 163 I HN 0.176 nan 8.210 nan 0.000 0.530 164 P HA 0.121 nan 4.420 nan 0.000 0.260 164 P C -0.067 177.146 177.300 -0.144 0.000 1.651 164 P CA -0.029 62.968 63.100 -0.172 0.000 1.139 164 P CB 0.375 31.911 31.700 -0.274 0.000 1.756 165 T N 1.160 115.644 114.554 -0.117 0.000 2.937 165 T HA 0.209 4.557 4.350 -0.003 0.000 0.283 165 T C 1.699 176.366 174.700 -0.055 0.000 1.012 165 T CA -0.627 61.421 62.100 -0.087 0.000 0.997 165 T CB 1.166 69.981 68.868 -0.089 0.000 1.136 165 T HN -0.120 nan 8.240 nan 0.000 0.551 166 V N 1.707 121.611 119.914 -0.017 0.000 2.282 166 V HA -0.154 3.964 4.120 -0.003 0.000 0.249 166 V C 2.267 178.374 176.094 0.021 0.000 1.057 166 V CA 2.042 64.361 62.300 0.032 0.000 1.032 166 V CB -0.519 31.316 31.823 0.021 0.000 0.645 166 V HN 0.833 nan 8.190 nan 0.000 0.447 167 E N -0.734 119.453 120.200 -0.022 0.000 2.250 167 E HA -0.063 4.286 4.350 -0.003 0.000 0.192 167 E C 1.982 178.553 176.600 -0.048 0.000 0.986 167 E CA 0.593 56.972 56.400 -0.035 0.000 0.849 167 E CB -0.121 29.551 29.700 -0.047 0.000 0.797 167 E HN 0.679 nan 8.360 nan 0.000 0.482 168 N N 0.397 119.057 118.700 -0.066 0.000 2.270 168 N HA -0.022 4.717 4.740 -0.003 0.000 0.181 168 N C 0.245 175.689 175.510 -0.110 0.000 1.016 168 N CA 0.038 53.035 53.050 -0.089 0.000 0.870 168 N CB 0.322 38.748 38.487 -0.101 0.000 0.979 168 N HN -0.080 nan 8.380 nan 0.000 0.431 169 S N 0.910 116.542 115.700 -0.114 0.000 2.593 169 S HA 0.251 4.719 4.470 -0.003 0.000 0.269 169 S C 0.112 174.636 174.600 -0.127 0.000 1.334 169 S CA -0.230 57.861 58.200 -0.182 0.000 1.015 169 S CB 0.975 64.010 63.200 -0.276 0.000 0.912 169 S HN 0.085 nan 8.310 nan 0.000 0.541 170 I N 1.131 121.552 120.570 -0.247 0.000 2.562 170 I HA 0.431 4.600 4.170 -0.003 0.000 0.301 170 I C -1.076 174.818 176.117 -0.372 0.000 1.003 170 I CA -0.569 60.583 61.300 -0.247 0.000 1.127 170 I CB 0.924 38.619 38.000 -0.510 0.000 1.304 170 I HN 0.389 nan 8.210 nan 0.000 0.446 171 F N 4.024 123.731 119.950 -0.405 0.000 2.361 171 F HA 0.388 4.913 4.527 -0.003 0.000 0.364 171 F C 1.555 177.172 175.800 -0.306 0.000 1.120 171 F CA -0.462 57.370 58.000 -0.280 0.000 1.102 171 F CB 0.518 39.399 39.000 -0.198 0.000 1.183 171 F HN 0.400 nan 8.300 nan 0.000 0.476 172 H N 3.439 122.507 119.070 -0.005 0.000 2.329 172 H HA 0.173 4.728 4.556 -0.003 0.000 0.306 172 H C 0.545 175.931 175.328 0.097 0.000 1.062 172 H CA 1.356 57.348 56.048 -0.094 0.000 1.364 172 H CB 0.390 29.964 29.762 -0.313 0.000 1.409 172 H HN 0.546 nan 8.280 nan 0.000 0.519 173 M N -1.534 118.232 119.600 0.276 0.000 2.790 173 M HA 0.601 5.080 4.480 -0.003 0.000 0.272 173 M C -1.631 174.625 176.300 -0.073 0.000 1.168 173 M CA -0.982 54.454 55.300 0.226 0.000 0.829 173 M CB 2.305 35.070 32.600 0.275 0.000 1.675 173 M HN -0.088 nan 8.290 nan 0.000 0.505 174 A N 1.660 124.266 122.820 -0.358 0.000 2.488 174 A HA 0.758 5.077 4.320 -0.003 0.000 0.249 174 A C 0.006 177.377 177.584 -0.354 0.000 1.083 174 A CA 0.405 51.988 52.037 -0.757 0.000 0.768 174 A CB -0.522 18.210 19.000 -0.448 0.000 1.017 174 A HN 1.848 nan 8.150 nan 0.000 0.496 175 A N 2.766 125.420 122.820 -0.276 0.000 2.560 175 A HA 0.546 4.864 4.320 -0.003 0.000 0.300 175 A C -0.262 177.294 177.584 -0.048 0.000 1.062 175 A CA -0.258 51.644 52.037 -0.226 0.000 0.767 175 A CB 0.314 19.247 19.000 -0.112 0.000 1.288 175 A HN 1.546 nan 8.150 nan 0.000 0.396 176 W N 1.453 122.757 121.300 0.007 0.000 2.862 176 W HA 0.551 5.210 4.660 -0.002 0.000 0.376 176 W C -0.013 176.531 176.519 0.042 0.000 1.028 176 W CA 0.243 57.598 57.345 0.017 0.000 1.757 176 W CB 0.230 29.702 29.460 0.021 0.000 1.128 176 W HN 0.809 nan 8.180 nan 0.000 0.566 177 S N 0.560 116.412 115.700 0.255 0.000 2.536 177 S HA 0.767 5.235 4.470 -0.003 0.000 0.271 177 S C -0.561 174.082 174.600 0.070 0.000 1.134 177 S CA -0.081 58.254 58.200 0.225 0.000 0.897 177 S CB 1.617 64.987 63.200 0.284 0.000 1.094 177 S HN 0.291 nan 8.310 nan 0.000 0.473 178 G N 1.056 109.908 108.800 0.087 0.000 2.695 178 G HA2 0.769 4.728 3.960 -0.003 0.000 0.290 178 G HA3 0.769 4.728 3.960 -0.003 0.000 0.290 178 G C -1.252 173.598 174.900 -0.083 0.000 1.410 178 G CA -0.420 44.716 45.100 0.061 0.000 0.844 178 G HN 0.956 nan 8.290 nan 0.000 0.478 179 S N -1.794 113.840 115.700 -0.111 0.000 2.611 179 S HA 0.917 5.386 4.470 -0.003 0.000 0.268 179 S C -1.214 173.288 174.600 -0.163 0.000 1.156 179 S CA 0.393 58.374 58.200 -0.365 0.000 0.817 179 S CB 1.481 64.497 63.200 -0.307 0.000 1.122 179 S HN 2.390 nan 8.310 nan 0.000 0.466 180 A N 0.474 123.175 122.820 -0.198 0.000 2.599 180 A HA 0.791 5.110 4.320 -0.003 0.000 0.294 180 A C -0.928 176.671 177.584 0.024 0.000 1.055 180 A CA -0.158 51.775 52.037 -0.174 0.000 0.683 180 A CB 0.338 18.940 19.000 -0.662 0.000 1.278 180 A HN 2.254 nan 8.150 nan 0.000 0.412 181 c N -0.044 118.618 118.600 0.104 0.000 3.275 181 c HA 0.792 5.360 4.570 -0.003 0.000 0.345 181 c C -0.946 173.122 174.090 -0.036 0.000 1.257 181 c CA -0.744 55.665 56.329 0.134 0.000 1.203 181 c CB 0.872 43.421 42.510 0.064 0.000 1.492 181 c HN 1.209 nan 8.230 nan 0.000 0.484 182 H N 1.256 120.096 119.070 -0.385 0.000 2.457 182 H HA 0.416 4.970 4.556 -0.003 0.000 0.335 182 H C -0.338 174.834 175.328 -0.260 0.000 1.115 182 H CA 0.392 56.053 56.048 -0.646 0.000 1.219 182 H CB 2.078 31.086 29.762 -1.257 0.000 1.471 182 H HN 0.950 nan 8.280 nan 0.000 0.491 183 D N 2.097 122.282 120.400 -0.360 0.000 2.342 183 D HA 0.152 4.790 4.640 -0.003 0.000 0.221 183 D C 1.430 177.790 176.300 0.101 0.000 1.101 183 D CA 0.466 54.431 54.000 -0.058 0.000 0.837 183 D CB 0.462 41.293 40.800 0.052 0.000 0.938 183 D HN 0.883 nan 8.370 nan 0.000 0.508 184 G N 0.632 109.443 108.800 0.019 0.000 2.279 184 G HA2 -0.343 3.615 3.960 -0.003 0.000 0.223 184 G HA3 -0.343 3.615 3.960 -0.003 0.000 0.223 184 G C 1.419 176.332 174.900 0.022 0.000 1.015 184 G CA 0.131 45.305 45.100 0.122 0.000 0.621 184 G HN 0.394 nan 8.290 nan 0.000 0.506 185 R N -0.038 120.354 120.500 -0.179 0.000 2.225 185 R HA 0.469 4.807 4.340 -0.003 0.000 0.194 185 R C 0.588 176.706 176.300 -0.303 0.000 0.949 185 R CA 0.982 56.959 56.100 -0.205 0.000 1.088 185 R CB 0.584 30.738 30.300 -0.243 0.000 1.106 185 R HN 0.362 nan 8.270 nan 0.000 0.566 186 E N -0.977 118.857 120.200 -0.611 0.000 2.423 186 E HA 0.190 4.539 4.350 -0.003 0.000 0.280 186 E C -1.866 174.255 176.600 -0.797 0.000 1.030 186 E CA -0.766 55.272 56.400 -0.602 0.000 0.812 186 E CB 0.639 29.876 29.700 -0.771 0.000 1.313 186 E HN -0.049 nan 8.360 nan 0.000 0.456 187 W N 1.109 122.168 121.300 -0.403 0.000 2.316 187 W HA 0.502 5.160 4.660 -0.002 0.000 0.321 187 W C -0.056 176.135 176.519 -0.545 0.000 1.203 187 W CA -0.157 56.950 57.345 -0.397 0.000 1.214 187 W CB 1.723 30.929 29.460 -0.423 0.000 1.169 187 W HN 0.187 nan 8.180 nan 0.000 0.561 188 T N 3.231 117.660 114.554 -0.208 0.000 2.792 188 T HA 0.382 4.730 4.350 -0.003 0.000 0.280 188 T C -1.266 173.232 174.700 -0.337 0.000 0.990 188 T CA -0.523 61.516 62.100 -0.102 0.000 0.960 188 T CB 0.331 69.222 68.868 0.039 0.000 0.939 188 T HN 0.045 nan 8.240 nan 0.000 0.439 189 Y N 2.701 123.048 120.300 0.079 0.000 2.377 189 Y HA 0.610 5.158 4.550 -0.003 0.000 0.339 189 Y C 0.120 176.012 175.900 -0.013 0.000 1.011 189 Y CA -1.545 56.541 58.100 -0.024 0.000 1.093 189 Y CB 1.106 39.524 38.460 -0.069 0.000 1.201 189 Y HN 0.364 nan 8.280 nan 0.000 0.455 190 I N 2.687 123.306 120.570 0.082 0.000 2.418 190 I HA 0.590 4.758 4.170 -0.003 0.000 0.287 190 I C 0.150 176.280 176.117 0.021 0.000 1.008 190 I CA -0.671 60.645 61.300 0.028 0.000 1.104 190 I CB 1.359 39.334 38.000 -0.042 0.000 1.264 190 I HN 0.767 nan 8.210 nan 0.000 0.438 191 G N 5.365 114.166 108.800 0.002 0.000 2.687 191 G HA2 0.611 4.570 3.960 -0.003 0.000 0.301 191 G HA3 0.611 4.570 3.960 -0.003 0.000 0.301 191 G C -1.339 173.455 174.900 -0.175 0.000 1.416 191 G CA -0.378 44.687 45.100 -0.059 0.000 1.005 191 G HN 0.271 nan 8.290 nan 0.000 0.509 192 V N 3.159 122.878 119.914 -0.325 0.000 2.398 192 V HA 0.640 4.758 4.120 -0.003 0.000 0.286 192 V C -0.519 174.920 176.094 -1.092 0.000 1.026 192 V CA -0.576 61.380 62.300 -0.573 0.000 0.868 192 V CB 1.270 32.744 31.823 -0.581 0.000 0.982 192 V HN 0.984 nan 8.190 nan 0.000 0.443 193 D N 2.643 122.501 120.400 -0.903 0.000 2.867 193 D HA 0.795 5.434 4.640 -0.003 0.000 0.308 193 D C -0.019 176.084 176.300 -0.328 0.000 1.202 193 D CA -0.024 53.364 54.000 -1.020 0.000 1.035 193 D CB 1.619 42.099 40.800 -0.534 0.000 1.427 193 D HN 1.200 nan 8.370 nan 0.000 0.570 194 G N -0.764 108.070 108.800 0.057 0.000 2.497 194 G HA2 0.168 4.127 3.960 -0.003 0.000 0.686 194 G HA3 0.168 4.127 3.960 -0.003 0.000 0.686 194 G C -2.956 172.135 174.900 0.319 0.000 1.288 194 G CA -0.527 44.660 45.100 0.145 0.000 0.899 194 G HN 0.649 nan 8.290 nan 0.000 0.608 195 P HA 0.231 nan 4.420 nan 0.000 0.269 195 P C 0.169 177.583 177.300 0.189 0.000 1.215 195 P CA 0.068 63.271 63.100 0.171 0.000 0.780 195 P CB 0.696 32.457 31.700 0.102 0.000 0.898 196 D N 1.011 121.477 120.400 0.109 0.000 2.158 196 D HA -0.151 4.488 4.640 -0.003 0.000 0.197 196 D C 1.841 178.184 176.300 0.071 0.000 0.995 196 D CA 2.084 56.119 54.000 0.059 0.000 0.846 196 D CB -0.478 40.302 40.800 -0.033 0.000 0.941 196 D HN 0.474 nan 8.370 nan 0.000 0.456 197 S N -1.357 114.378 115.700 0.057 0.000 2.562 197 S HA 0.033 4.501 4.470 -0.003 0.000 0.221 197 S C 0.750 175.383 174.600 0.055 0.000 0.975 197 S CA -0.041 58.184 58.200 0.042 0.000 0.918 197 S CB 0.066 63.283 63.200 0.028 0.000 0.772 197 S HN 0.077 nan 8.310 nan 0.000 0.531 198 N N 0.682 119.434 118.700 0.086 0.000 2.639 198 N HA 0.521 5.259 4.740 -0.003 0.000 0.265 198 N C -0.538 175.045 175.510 0.122 0.000 1.689 198 N CA -0.021 53.085 53.050 0.094 0.000 0.813 198 N CB 1.161 39.695 38.487 0.078 0.000 1.353 198 N HN 0.424 nan 8.380 nan 0.000 0.510 199 A N 0.400 123.309 122.820 0.148 0.000 2.259 199 A HA 0.764 5.082 4.320 -0.003 0.000 0.278 199 A C -0.649 176.958 177.584 0.039 0.000 1.107 199 A CA -0.109 52.017 52.037 0.147 0.000 0.828 199 A CB 0.548 19.737 19.000 0.316 0.000 1.111 199 A HN 0.371 nan 8.150 nan 0.000 0.498 200 L N 0.146 121.323 121.223 -0.077 0.000 2.505 200 L HA 0.443 4.781 4.340 -0.003 0.000 0.266 200 L C -1.222 175.558 176.870 -0.149 0.000 0.954 200 L CA -0.353 54.417 54.840 -0.115 0.000 0.852 200 L CB 1.675 43.647 42.059 -0.144 0.000 1.282 200 L HN 0.582 nan 8.230 nan 0.000 0.403 201 I N 4.348 124.878 120.570 -0.068 0.000 2.471 201 I HA 0.224 4.393 4.170 -0.003 0.000 0.286 201 I C 0.037 176.128 176.117 -0.043 0.000 1.079 201 I CA -0.061 61.214 61.300 -0.043 0.000 1.398 201 I CB 0.676 38.707 38.000 0.052 0.000 1.403 201 I HN 0.626 nan 8.210 nan 0.000 0.530 202 K N 7.031 127.410 120.400 -0.036 0.000 2.324 202 K HA 0.694 5.013 4.320 -0.003 0.000 0.253 202 K C -0.921 175.723 176.600 0.073 0.000 0.932 202 K CA -0.657 55.645 56.287 0.025 0.000 0.799 202 K CB 2.711 35.231 32.500 0.034 0.000 1.154 202 K HN 0.402 nan 8.250 nan 0.000 0.425 203 I N 2.027 122.660 120.570 0.105 0.000 2.509 203 I HA 0.362 4.530 4.170 -0.003 0.000 0.293 203 I C -0.604 175.604 176.117 0.151 0.000 1.020 203 I CA -0.789 60.574 61.300 0.105 0.000 1.088 203 I CB 1.970 40.003 38.000 0.055 0.000 1.267 203 I HN 0.410 nan 8.210 nan 0.000 0.430 204 K N 4.923 125.419 120.400 0.159 0.000 2.397 204 K HA 0.401 4.719 4.320 -0.003 0.000 0.253 204 K C -1.917 174.835 176.600 0.254 0.000 0.932 204 K CA -0.654 55.702 56.287 0.114 0.000 0.795 204 K CB 1.793 34.296 32.500 0.005 0.000 1.159 204 K HN 0.484 nan 8.250 nan 0.000 0.424 205 Y N 4.139 124.474 120.300 0.058 0.000 2.356 205 Y HA 0.369 4.917 4.550 -0.004 0.000 0.334 205 Y C 0.533 176.506 175.900 0.122 0.000 0.958 205 Y CA 0.728 58.869 58.100 0.068 0.000 1.196 205 Y CB 1.023 39.504 38.460 0.035 0.000 1.137 205 Y HN 0.994 nan 8.280 nan 0.000 0.485 206 G N 4.908 113.695 108.800 -0.022 0.000 2.565 206 G HA2 -0.322 3.636 3.960 -0.003 0.000 0.295 206 G HA3 -0.322 3.636 3.960 -0.003 0.000 0.295 206 G C 0.794 175.789 174.900 0.159 0.000 1.165 206 G CA 0.627 45.780 45.100 0.087 0.000 0.977 206 G HN 0.509 nan 8.290 nan 0.000 0.546 207 E N 1.398 121.633 120.200 0.059 0.000 2.400 207 E HA 0.428 4.776 4.350 -0.003 0.000 0.195 207 E C 1.386 177.930 176.600 -0.093 0.000 1.012 207 E CA 0.877 57.273 56.400 -0.008 0.000 0.875 207 E CB 0.230 29.942 29.700 0.020 0.000 0.859 207 E HN 0.964 nan 8.360 nan 0.000 0.498 208 A N 0.905 123.705 122.820 -0.034 0.000 2.290 208 A HA 0.442 4.760 4.320 -0.003 0.000 0.310 208 A C -0.966 176.564 177.584 -0.092 0.000 1.202 208 A CA -0.493 51.531 52.037 -0.022 0.000 0.837 208 A CB 0.088 19.143 19.000 0.093 0.000 1.139 208 A HN -0.023 nan 8.150 nan 0.000 0.509 209 Y N 1.765 122.136 120.300 0.120 0.000 2.436 209 Y HA 0.221 4.769 4.550 -0.002 0.000 0.336 209 Y C 1.783 177.738 175.900 0.092 0.000 1.049 209 Y CA 0.916 59.079 58.100 0.104 0.000 1.294 209 Y CB 0.845 39.348 38.460 0.072 0.000 1.179 209 Y HN 0.794 nan 8.280 nan 0.000 0.520 210 T N -2.365 112.296 114.554 0.179 0.000 2.978 210 T HA 0.231 4.579 4.350 -0.003 0.000 0.248 210 T C -0.032 174.720 174.700 0.086 0.000 1.018 210 T CA 0.215 62.385 62.100 0.117 0.000 1.026 210 T CB 0.472 69.389 68.868 0.081 0.000 1.032 210 T HN 0.494 nan 8.240 nan 0.000 0.485 211 D N 0.273 120.727 120.400 0.090 0.000 2.755 211 D HA 0.455 5.093 4.640 -0.003 0.000 0.277 211 D C -1.418 174.914 176.300 0.053 0.000 1.261 211 D CA -0.114 53.921 54.000 0.060 0.000 0.759 211 D CB 1.822 42.644 40.800 0.036 0.000 1.279 211 D HN 0.321 nan 8.370 nan 0.000 0.420 212 T N -1.811 112.762 114.554 0.031 0.000 2.865 212 T HA 0.692 5.040 4.350 -0.003 0.000 0.294 212 T C -1.489 173.237 174.700 0.043 0.000 1.119 212 T CA -0.691 61.401 62.100 -0.014 0.000 1.007 212 T CB 1.626 70.412 68.868 -0.136 0.000 1.225 212 T HN 0.346 nan 8.240 nan 0.000 0.515 213 Y N 0.693 120.905 120.300 -0.146 0.000 2.421 213 Y HA 0.479 5.028 4.550 -0.003 0.000 0.339 213 Y C -0.321 175.516 175.900 -0.105 0.000 0.996 213 Y CA -0.834 57.223 58.100 -0.070 0.000 1.046 213 Y CB 1.517 39.974 38.460 -0.006 0.000 1.226 213 Y HN 0.817 nan 8.280 nan 0.000 0.445 214 H N 2.309 121.180 119.070 -0.331 0.000 2.505 214 H HA 0.176 4.730 4.556 -0.003 0.000 0.355 214 H C -0.152 175.134 175.328 -0.071 0.000 1.179 214 H CA -0.205 55.746 56.048 -0.162 0.000 1.343 214 H CB 1.970 31.633 29.762 -0.166 0.000 1.501 214 H HN 0.609 nan 8.280 nan 0.000 0.569 215 S N 1.506 117.302 115.700 0.160 0.000 2.546 215 S HA -0.071 4.397 4.470 -0.003 0.000 0.290 215 S C 0.677 175.350 174.600 0.122 0.000 1.290 215 S CA -0.146 58.110 58.200 0.094 0.000 1.069 215 S CB -0.225 63.009 63.200 0.055 0.000 0.846 215 S HN 0.624 nan 8.310 nan 0.000 0.495 216 Y N 2.680 123.034 120.300 0.089 0.000 2.467 216 Y HA 0.681 5.230 4.550 -0.003 0.000 0.250 216 Y C 1.035 176.972 175.900 0.061 0.000 1.155 216 Y CA -0.008 58.134 58.100 0.070 0.000 1.249 216 Y CB -0.075 38.463 38.460 0.130 0.000 1.146 216 Y HN 0.605 nan 8.280 nan 0.000 0.524 217 A N 0.159 122.891 122.820 -0.148 0.000 2.704 217 A HA 0.241 4.560 4.320 -0.003 0.000 0.260 217 A C 0.296 177.836 177.584 -0.074 0.000 1.144 217 A CA -0.220 51.764 52.037 -0.087 0.000 0.985 217 A CB -0.699 18.201 19.000 -0.166 0.000 1.256 217 A HN 0.405 nan 8.150 nan 0.000 0.598 218 N N 0.697 119.359 118.700 -0.063 0.000 2.714 218 N HA -0.195 4.544 4.740 -0.003 0.000 0.252 218 N C -0.510 174.987 175.510 -0.022 0.000 1.014 218 N CA 1.134 54.171 53.050 -0.022 0.000 0.735 218 N CB -0.884 37.603 38.487 0.000 0.000 0.924 218 N HN 0.450 nan 8.380 nan 0.000 0.540 219 N N 0.711 119.384 118.700 -0.045 0.000 2.839 219 N HA 0.241 4.979 4.740 -0.003 0.000 0.230 219 N C -0.923 174.571 175.510 -0.027 0.000 1.388 219 N CA -0.454 52.577 53.050 -0.031 0.000 0.747 219 N CB 0.124 38.590 38.487 -0.035 0.000 1.411 219 N HN 0.292 nan 8.380 nan 0.000 0.556 220 I N 1.018 121.600 120.570 0.021 0.000 7.474 220 I HA -0.333 3.836 4.170 -0.003 0.000 0.126 220 I C 0.026 176.218 176.117 0.125 0.000 1.805 220 I CA 0.100 61.452 61.300 0.087 0.000 2.128 220 I CB -0.615 37.370 38.000 -0.024 0.000 3.592 220 I HN 0.382 nan 8.210 nan 0.000 0.196 221 L N 6.796 128.098 121.223 0.132 0.000 2.559 221 L HA 0.297 4.636 4.340 -0.003 0.000 0.282 221 L C 0.803 177.791 176.870 0.198 0.000 1.232 221 L CA 0.945 55.833 54.840 0.079 0.000 0.885 221 L CB 0.255 42.359 42.059 0.075 0.000 1.131 221 L HN 0.592 nan 8.230 nan 0.000 0.498 222 R N 2.042 122.621 120.500 0.132 0.000 2.741 222 R HA 0.698 5.036 4.340 -0.003 0.000 0.274 222 R C -1.108 175.230 176.300 0.063 0.000 1.029 222 R CA -0.700 55.504 56.100 0.173 0.000 0.880 222 R CB 1.222 31.658 30.300 0.226 0.000 1.264 222 R HN 0.552 nan 8.270 nan 0.000 0.465 223 T N -1.644 112.937 114.554 0.046 0.000 2.590 223 T HA 0.191 4.540 4.350 -0.003 0.000 0.282 223 T C 0.279 174.952 174.700 -0.044 0.000 0.989 223 T CA -0.431 61.647 62.100 -0.036 0.000 1.091 223 T CB 1.668 70.493 68.868 -0.073 0.000 1.460 223 T HN 0.642 nan 8.240 nan 0.000 0.499 224 Q N 0.130 119.862 119.800 -0.114 0.000 2.084 224 Q HA -0.036 4.302 4.340 -0.003 0.000 0.202 224 Q C -0.199 175.734 176.000 -0.111 0.000 0.978 224 Q CA 1.390 57.117 55.803 -0.127 0.000 0.844 224 Q CB 0.029 28.655 28.738 -0.187 0.000 0.898 224 Q HN 0.620 nan 8.270 nan 0.000 0.426 225 E N -0.236 119.860 120.200 -0.174 0.000 2.694 225 E HA -0.151 4.197 4.350 -0.003 0.000 0.272 225 E C -0.657 175.709 176.600 -0.389 0.000 1.040 225 E CA 1.152 57.475 56.400 -0.128 0.000 0.809 225 E CB -2.268 27.559 29.700 0.211 0.000 1.389 225 E HN 0.466 nan 8.360 nan 0.000 0.413 226 S N -2.693 112.521 115.700 -0.809 0.000 2.636 226 S HA 0.766 5.235 4.470 -0.003 0.000 0.268 226 S C -0.278 173.836 174.600 -0.810 0.000 1.159 226 S CA -0.653 57.079 58.200 -0.781 0.000 0.815 226 S CB 1.771 64.915 63.200 -0.094 0.000 1.130 226 S HN 0.728 nan 8.310 nan 0.000 0.471 227 A N 0.659 123.274 122.820 -0.342 0.000 2.511 227 A HA 0.499 4.818 4.320 -0.003 0.000 0.242 227 A C 1.008 178.541 177.584 -0.084 0.000 1.069 227 A CA -0.073 51.898 52.037 -0.109 0.000 0.763 227 A CB -1.385 17.728 19.000 0.188 0.000 1.001 227 A HN 1.668 nan 8.150 nan 0.000 0.498 228 c N 1.539 120.094 118.600 -0.074 0.000 2.641 228 c HA 0.681 5.249 4.570 -0.003 0.000 0.318 228 c C 0.246 174.355 174.090 0.032 0.000 1.490 228 c CA -1.129 55.181 56.329 -0.032 0.000 2.260 228 c CB -0.376 42.107 42.510 -0.046 0.000 2.103 228 c HN 0.848 nan 8.230 nan 0.000 0.641 229 N N -1.137 117.591 118.700 0.047 0.000 2.500 229 N HA 0.493 5.231 4.740 -0.003 0.000 0.291 229 N C -1.524 174.126 175.510 0.234 0.000 1.092 229 N CA -0.212 52.888 53.050 0.083 0.000 0.890 229 N CB 1.272 39.602 38.487 -0.263 0.000 1.466 229 N HN 0.813 nan 8.380 nan 0.000 0.507 230 c N 2.047 120.829 118.600 0.302 0.000 2.376 230 c HA 0.689 5.258 4.570 -0.003 0.000 0.335 230 c C 0.090 174.271 174.090 0.153 0.000 1.229 230 c CA -0.911 55.535 56.329 0.195 0.000 1.867 230 c CB -0.254 42.263 42.510 0.012 0.000 2.319 230 c HN 0.736 nan 8.230 nan 0.000 0.515 231 I N 1.851 122.424 120.570 0.004 0.000 2.548 231 I HA 0.563 4.731 4.170 -0.003 0.000 0.287 231 I C 0.722 176.532 176.117 -0.511 0.000 1.103 231 I CA 0.489 61.587 61.300 -0.337 0.000 1.049 231 I CB 1.204 39.095 38.000 -0.181 0.000 1.232 231 I HN 0.967 nan 8.210 nan 0.000 0.429 232 G N 4.669 112.897 108.800 -0.953 0.000 2.283 232 G HA2 -0.133 3.825 3.960 -0.003 0.000 0.280 232 G HA3 -0.133 3.825 3.960 -0.003 0.000 0.280 232 G C 1.040 175.276 174.900 -1.108 0.000 1.029 232 G CA 0.533 45.172 45.100 -0.769 0.000 0.840 232 G HN 2.052 nan 8.290 nan 0.000 0.505 233 G N -1.527 106.558 108.800 -1.191 0.000 2.195 233 G HA2 -0.230 3.728 3.960 -0.003 0.000 0.246 233 G HA3 -0.230 3.728 3.960 -0.003 0.000 0.246 233 G C -0.049 174.359 174.900 -0.820 0.000 0.984 233 G CA 0.532 44.633 45.100 -1.665 0.000 0.633 233 G HN 0.874 nan 8.290 nan 0.000 0.525 234 D N 0.663 120.751 120.400 -0.520 0.000 2.280 234 D HA 0.551 5.190 4.640 -0.003 0.000 0.236 234 D C 0.021 176.164 176.300 -0.263 0.000 1.082 234 D CA 0.020 53.784 54.000 -0.393 0.000 0.834 234 D CB 1.363 41.977 40.800 -0.310 0.000 1.100 234 D HN 0.201 nan 8.370 nan 0.000 0.486 235 c N 3.054 121.463 118.600 -0.320 0.000 2.322 235 c HA 0.417 4.986 4.570 -0.003 0.000 0.324 235 c C -0.378 173.572 174.090 -0.234 0.000 1.284 235 c CA -0.833 55.408 56.329 -0.146 0.000 1.606 235 c CB -0.650 41.790 42.510 -0.117 0.000 2.251 235 c HN 0.481 nan 8.230 nan 0.000 0.502 236 Y N 2.515 122.783 120.300 -0.054 0.000 2.360 236 Y HA 0.721 5.269 4.550 -0.003 0.000 0.337 236 Y C -0.049 175.851 175.900 -0.000 0.000 1.039 236 Y CA -0.777 57.313 58.100 -0.017 0.000 1.109 236 Y CB 1.236 39.681 38.460 -0.025 0.000 1.201 236 Y HN 0.532 nan 8.280 nan 0.000 0.458 237 L N 4.811 126.117 121.223 0.137 0.000 2.436 237 L HA 0.506 4.844 4.340 -0.003 0.000 0.268 237 L C -1.098 175.608 176.870 -0.274 0.000 0.974 237 L CA -0.842 53.972 54.840 -0.044 0.000 0.826 237 L CB 1.766 43.751 42.059 -0.123 0.000 1.291 237 L HN 0.692 nan 8.230 nan 0.000 0.406 238 M N 6.543 125.839 119.600 -0.506 0.000 2.216 238 M HA 0.508 4.986 4.480 -0.003 0.000 0.356 238 M C -0.989 175.030 176.300 -0.469 0.000 1.205 238 M CA -0.306 54.419 55.300 -0.959 0.000 1.122 238 M CB 0.717 32.819 32.600 -0.829 0.000 1.571 238 M HN 0.722 nan 8.290 nan 0.000 0.464 239 I N 0.929 121.261 120.570 -0.397 0.000 2.969 239 I HA 0.801 4.969 4.170 -0.003 0.000 0.307 239 I C -0.943 175.156 176.117 -0.031 0.000 1.149 239 I CA -0.573 60.636 61.300 -0.151 0.000 1.008 239 I CB 2.586 40.546 38.000 -0.067 0.000 1.232 239 I HN 0.651 nan 8.210 nan 0.000 0.435 240 T N 0.871 115.455 114.554 0.050 0.000 2.792 240 T HA 0.488 4.836 4.350 -0.003 0.000 0.303 240 T C -2.214 172.468 174.700 -0.030 0.000 1.310 240 T CA -0.251 61.906 62.100 0.095 0.000 1.007 240 T CB 1.881 70.746 68.868 -0.004 0.000 1.335 240 T HN 0.928 nan 8.240 nan 0.000 0.504 241 D N -0.486 119.812 120.400 -0.170 0.000 2.886 241 D HA 0.638 5.276 4.640 -0.003 0.000 0.216 241 D C -0.341 175.817 176.300 -0.237 0.000 1.256 241 D CA 0.955 54.741 54.000 -0.357 0.000 0.844 241 D CB 1.626 41.840 40.800 -0.975 0.000 1.669 241 D HN 1.104 nan 8.370 nan 0.000 0.513 242 G N 0.771 109.485 108.800 -0.143 0.000 2.361 242 G HA2 0.306 4.265 3.960 -0.003 0.000 0.331 242 G HA3 0.306 4.265 3.960 -0.003 0.000 0.331 242 G C -1.055 173.820 174.900 -0.041 0.000 1.324 242 G CA -0.272 44.783 45.100 -0.075 0.000 0.984 242 G HN 0.520 nan 8.290 nan 0.000 0.586 243 S N -0.230 115.471 115.700 0.001 0.000 2.516 243 S HA 0.480 4.948 4.470 -0.003 0.000 0.282 243 S C 1.714 176.366 174.600 0.085 0.000 1.286 243 S CA 0.931 59.148 58.200 0.029 0.000 1.066 243 S CB 0.798 64.022 63.200 0.041 0.000 0.884 243 S HN 2.050 nan 8.310 nan 0.000 0.491 244 A N 3.918 126.783 122.820 0.075 0.000 2.121 244 A HA 0.033 4.351 4.320 -0.003 0.000 0.218 244 A C 1.776 179.401 177.584 0.068 0.000 1.154 244 A CA 1.306 53.426 52.037 0.140 0.000 0.679 244 A CB -0.417 18.620 19.000 0.061 0.000 0.795 244 A HN 1.151 nan 8.150 nan 0.000 0.458 245 S N -2.287 113.410 115.700 -0.006 0.000 2.664 245 S HA 0.559 5.028 4.470 -0.003 0.000 0.245 245 S C 0.689 175.206 174.600 -0.137 0.000 1.019 245 S CA 0.234 58.359 58.200 -0.126 0.000 0.996 245 S CB 0.149 63.297 63.200 -0.087 0.000 0.878 245 S HN 0.735 nan 8.310 nan 0.000 0.493 246 G N 1.277 110.062 108.800 -0.025 0.000 3.198 246 G HA2 0.577 4.535 3.960 -0.003 0.000 0.166 246 G HA3 0.577 4.535 3.960 -0.003 0.000 0.166 246 G C -1.143 173.917 174.900 0.267 0.000 1.134 246 G CA -0.905 44.247 45.100 0.087 0.000 0.941 246 G HN 0.337 nan 8.290 nan 0.000 0.639 247 I N 1.727 122.449 120.570 0.254 0.000 2.395 247 I HA 0.405 4.574 4.170 -0.003 0.000 0.289 247 I C -0.390 175.779 176.117 0.087 0.000 1.023 247 I CA 0.034 61.480 61.300 0.244 0.000 1.350 247 I CB 1.694 39.800 38.000 0.175 0.000 1.409 247 I HN 0.092 nan 8.210 nan 0.000 0.507 248 S N 6.015 121.689 115.700 -0.042 0.000 2.652 248 S HA 0.292 4.760 4.470 -0.003 0.000 0.252 248 S C -0.536 174.032 174.600 -0.053 0.000 1.219 248 S CA -0.895 57.204 58.200 -0.168 0.000 1.151 248 S CB 0.632 63.533 63.200 -0.498 0.000 1.080 248 S HN 0.438 nan 8.310 nan 0.000 0.481 249 K N 2.270 122.730 120.400 0.099 0.000 2.267 249 K HA 0.292 4.611 4.320 -0.003 0.000 0.282 249 K C 0.710 177.444 176.600 0.222 0.000 1.078 249 K CA -0.479 55.902 56.287 0.157 0.000 0.903 249 K CB 0.300 32.912 32.500 0.187 0.000 1.111 249 K HN 0.778 nan 8.250 nan 0.000 0.475 250 C N 2.119 121.507 119.300 0.146 0.000 2.633 250 C HA 0.502 4.960 4.460 -0.003 0.000 0.345 250 C C 0.267 175.329 174.990 0.121 0.000 1.384 250 C CA -0.781 58.311 59.018 0.124 0.000 2.418 250 C CB -0.054 27.694 27.740 0.013 0.000 2.425 250 C HN 0.847 nan 8.230 nan 0.000 0.705 251 R N -0.750 119.750 120.500 -0.001 0.000 2.764 251 R HA 0.700 5.038 4.340 -0.003 0.000 0.270 251 R C -1.672 174.488 176.300 -0.234 0.000 1.014 251 R CA -0.367 55.698 56.100 -0.057 0.000 0.904 251 R CB 1.462 31.656 30.300 -0.178 0.000 1.236 251 R HN 0.712 nan 8.270 nan 0.000 0.466 252 F N 1.274 121.104 119.950 -0.201 0.000 2.495 252 F HA 0.517 5.042 4.527 -0.003 0.000 0.327 252 F C -0.409 175.233 175.800 -0.264 0.000 1.103 252 F CA -0.643 57.258 58.000 -0.165 0.000 0.949 252 F CB 1.441 40.397 39.000 -0.073 0.000 1.142 252 F HN 0.020 nan 8.300 nan 0.000 0.457 253 L N 3.207 124.344 121.223 -0.144 0.000 2.317 253 L HA 0.496 4.835 4.340 -0.003 0.000 0.281 253 L C -0.360 176.390 176.870 -0.201 0.000 1.024 253 L CA -0.884 53.808 54.840 -0.246 0.000 0.810 253 L CB 1.861 43.715 42.059 -0.343 0.000 1.240 253 L HN 0.516 nan 8.230 nan 0.000 0.427 254 K N 4.040 124.263 120.400 -0.294 0.000 2.265 254 K HA 0.642 4.961 4.320 -0.003 0.000 0.267 254 K C -1.283 175.090 176.600 -0.377 0.000 0.994 254 K CA -0.427 55.548 56.287 -0.520 0.000 0.860 254 K CB 1.063 33.260 32.500 -0.504 0.000 1.099 254 K HN 0.494 nan 8.250 nan 0.000 0.448 255 I N 3.940 124.282 120.570 -0.381 0.000 2.466 255 I HA 0.401 4.569 4.170 -0.003 0.000 0.289 255 I C -0.539 175.394 176.117 -0.306 0.000 1.026 255 I CA -0.788 60.349 61.300 -0.273 0.000 1.078 255 I CB 2.059 39.937 38.000 -0.204 0.000 1.249 255 I HN 0.494 nan 8.210 nan 0.000 0.429 256 R N 5.360 125.683 120.500 -0.295 0.000 2.476 256 R HA 0.348 4.686 4.340 -0.003 0.000 0.305 256 R C -0.574 175.496 176.300 -0.383 0.000 0.965 256 R CA -0.372 55.524 56.100 -0.341 0.000 0.867 256 R CB 1.081 31.195 30.300 -0.309 0.000 1.176 256 R HN 0.698 nan 8.270 nan 0.000 0.447 257 E N 2.622 122.484 120.200 -0.564 0.000 2.269 257 E HA -0.265 4.084 4.350 -0.003 0.000 0.223 257 E C 0.438 176.437 176.600 -1.001 0.000 1.244 257 E CA 0.843 56.542 56.400 -1.169 0.000 0.713 257 E CB -1.094 28.246 29.700 -0.600 0.000 1.178 257 E HN 1.154 nan 8.360 nan 0.000 0.370 258 G N -0.046 108.370 108.800 -0.639 0.000 2.148 258 G HA2 -0.367 3.591 3.960 -0.003 0.000 0.254 258 G HA3 -0.367 3.591 3.960 -0.003 0.000 0.254 258 G C 0.121 174.939 174.900 -0.137 0.000 0.981 258 G CA 0.530 45.496 45.100 -0.223 0.000 0.670 258 G HN 0.307 nan 8.290 nan 0.000 0.528 259 R N -0.663 119.733 120.500 -0.173 0.000 2.561 259 R HA 0.569 4.907 4.340 -0.003 0.000 0.297 259 R C 0.158 176.388 176.300 -0.116 0.000 0.969 259 R CA -1.038 54.999 56.100 -0.104 0.000 0.879 259 R CB 1.462 31.708 30.300 -0.090 0.000 1.178 259 R HN 0.203 nan 8.270 nan 0.000 0.445 260 I N 5.125 125.651 120.570 -0.074 0.000 2.581 260 I HA -0.031 4.137 4.170 -0.003 0.000 0.285 260 I C 1.597 177.665 176.117 -0.082 0.000 1.129 260 I CA 0.502 61.749 61.300 -0.089 0.000 1.397 260 I CB 0.464 38.447 38.000 -0.027 0.000 1.399 260 I HN 0.681 nan 8.210 nan 0.000 0.537 261 I N 2.781 123.275 120.570 -0.127 0.000 3.968 261 I HA 0.359 4.528 4.170 -0.003 0.000 0.328 261 I C 0.520 176.581 176.117 -0.094 0.000 1.290 261 I CA 0.044 61.281 61.300 -0.105 0.000 1.163 261 I CB 0.087 38.008 38.000 -0.132 0.000 1.024 261 I HN 0.456 nan 8.210 nan 0.000 0.413 262 K N 1.576 121.904 120.400 -0.120 0.000 2.589 262 K HA 0.373 4.692 4.320 -0.003 0.000 0.265 262 K C -1.440 175.063 176.600 -0.161 0.000 0.935 262 K CA -0.457 55.765 56.287 -0.109 0.000 0.850 262 K CB 2.334 34.769 32.500 -0.107 0.000 1.372 262 K HN 0.080 nan 8.250 nan 0.000 0.420 263 E N 3.110 123.202 120.200 -0.180 0.000 2.216 263 E HA 0.411 4.759 4.350 -0.003 0.000 0.279 263 E C -0.745 175.507 176.600 -0.581 0.000 0.997 263 E CA -0.566 55.602 56.400 -0.387 0.000 0.817 263 E CB 1.617 31.094 29.700 -0.372 0.000 1.096 263 E HN 0.328 nan 8.360 nan 0.000 0.393 264 I N 3.536 123.738 120.570 -0.613 0.000 2.418 264 I HA 0.266 4.434 4.170 -0.003 0.000 0.287 264 I C -1.091 174.705 176.117 -0.534 0.000 1.008 264 I CA -0.714 60.327 61.300 -0.432 0.000 1.104 264 I CB 0.839 38.778 38.000 -0.103 0.000 1.264 264 I HN 0.386 nan 8.210 nan 0.000 0.438 265 F N 6.681 126.661 119.950 0.049 0.000 2.334 265 F HA 0.478 5.003 4.527 -0.002 0.000 0.367 265 F C -1.967 173.867 175.800 0.057 0.000 1.115 265 F CA -2.514 55.509 58.000 0.038 0.000 1.116 265 F CB 0.263 39.267 39.000 0.008 0.000 1.230 265 F HN 0.211 nan 8.300 nan 0.000 0.484 266 P HA 0.206 nan 4.420 nan 0.000 0.271 266 P C -0.122 177.257 177.300 0.133 0.000 1.233 266 P CA -0.177 63.016 63.100 0.155 0.000 0.789 266 P CB 0.703 32.511 31.700 0.180 0.000 0.951 267 T N -0.357 114.253 114.554 0.094 0.000 2.932 267 T HA 0.657 5.006 4.350 -0.003 0.000 0.289 267 T C 0.098 174.811 174.700 0.021 0.000 1.039 267 T CA 0.600 62.735 62.100 0.059 0.000 1.024 267 T CB 1.216 70.120 68.868 0.060 0.000 1.090 267 T HN 0.770 nan 8.240 nan 0.000 0.496 268 G N 2.008 110.798 108.800 -0.017 0.000 2.443 268 G HA2 -0.076 3.882 3.960 -0.003 0.000 0.209 268 G HA3 -0.076 3.882 3.960 -0.003 0.000 0.209 268 G C -0.734 174.123 174.900 -0.072 0.000 1.176 268 G CA -0.669 44.380 45.100 -0.084 0.000 1.074 268 G HN 0.724 nan 8.290 nan 0.000 0.577 269 R N 0.875 121.312 120.500 -0.104 0.000 2.408 269 R HA 0.505 4.843 4.340 -0.003 0.000 0.308 269 R C 0.349 176.650 176.300 0.003 0.000 1.210 269 R CA 0.176 56.237 56.100 -0.065 0.000 1.115 269 R CB 0.104 30.338 30.300 -0.109 0.000 1.127 269 R HN 0.584 nan 8.270 nan 0.000 0.523 270 V N 4.929 124.862 119.914 0.031 0.000 3.427 270 V HA 0.003 4.122 4.120 -0.003 0.000 0.305 270 V C 1.680 177.836 176.094 0.103 0.000 1.412 270 V CA 0.274 62.619 62.300 0.075 0.000 1.086 270 V CB 0.445 32.307 31.823 0.065 0.000 0.964 270 V HN 0.670 nan 8.190 nan 0.000 0.439 271 E N 0.273 120.540 120.200 0.113 0.000 2.285 271 E HA -0.125 4.223 4.350 -0.003 0.000 0.194 271 E C 0.477 177.262 176.600 0.308 0.000 0.997 271 E CA 0.685 57.189 56.400 0.173 0.000 0.845 271 E CB 0.136 29.905 29.700 0.116 0.000 0.782 271 E HN 0.716 nan 8.360 nan 0.000 0.491 272 H N -0.529 118.648 119.070 0.178 0.000 3.235 272 H HA 0.264 4.818 4.556 -0.003 0.000 0.324 272 H C -1.655 173.734 175.328 0.101 0.000 1.059 272 H CA -0.199 55.937 56.048 0.147 0.000 1.497 272 H CB 1.327 31.187 29.762 0.163 0.000 1.986 272 H HN -0.108 nan 8.280 nan 0.000 0.444 273 T N 5.258 119.826 114.554 0.022 0.000 2.937 273 T HA 0.335 4.683 4.350 -0.003 0.000 0.297 273 T C -0.886 173.809 174.700 -0.008 0.000 0.991 273 T CA -0.988 61.155 62.100 0.071 0.000 0.990 273 T CB 1.627 70.548 68.868 0.088 0.000 0.991 273 T HN 0.450 nan 8.240 nan 0.000 0.440 274 E N 1.473 121.695 120.200 0.037 0.000 2.343 274 E HA 0.335 4.683 4.350 -0.003 0.000 0.270 274 E C -0.356 176.245 176.600 0.002 0.000 0.895 274 E CA -0.909 55.496 56.400 0.010 0.000 0.767 274 E CB 1.722 31.456 29.700 0.056 0.000 1.248 274 E HN 0.736 nan 8.360 nan 0.000 0.440 275 E N 0.086 120.276 120.200 -0.017 0.000 2.199 275 E HA -0.214 4.134 4.350 -0.003 0.000 0.208 275 E C -0.622 175.957 176.600 -0.034 0.000 1.310 275 E CA 0.168 56.547 56.400 -0.036 0.000 0.709 275 E CB -1.462 28.198 29.700 -0.068 0.000 1.127 275 E HN 0.360 nan 8.360 nan 0.000 0.354 276 c N 0.769 119.352 118.600 -0.029 0.000 2.653 276 c HA 0.131 4.699 4.570 -0.003 0.000 0.421 276 c C 1.213 175.324 174.090 0.034 0.000 1.334 276 c CA -0.085 56.251 56.329 0.012 0.000 1.885 276 c CB 0.250 42.779 42.510 0.032 0.000 2.645 276 c HN 0.311 nan 8.230 nan 0.000 0.601 277 T N 3.301 117.913 114.554 0.096 0.000 2.770 277 T HA 0.389 4.737 4.350 -0.003 0.000 0.297 277 T C -0.236 174.604 174.700 0.233 0.000 0.997 277 T CA -0.245 61.956 62.100 0.167 0.000 0.949 277 T CB 0.148 69.157 68.868 0.235 0.000 0.941 277 T HN 0.785 nan 8.240 nan 0.000 0.457 278 c N 2.699 121.391 118.600 0.154 0.000 2.529 278 c HA 1.040 5.608 4.570 -0.003 0.000 0.329 278 c C 0.989 175.100 174.090 0.035 0.000 1.194 278 c CA -0.556 55.843 56.329 0.117 0.000 1.779 278 c CB 1.131 43.686 42.510 0.075 0.000 2.322 278 c HN 1.109 nan 8.230 nan 0.000 0.500 279 G N 0.158 108.954 108.800 -0.007 0.000 2.600 279 G HA2 0.659 4.618 3.960 -0.003 0.000 0.293 279 G HA3 0.659 4.618 3.960 -0.003 0.000 0.293 279 G C -1.833 172.940 174.900 -0.211 0.000 1.408 279 G CA -0.469 44.600 45.100 -0.050 0.000 0.782 279 G HN 0.424 nan 8.290 nan 0.000 0.482 280 F N 1.098 120.978 119.950 -0.118 0.000 2.411 280 F HA 0.539 5.065 4.527 -0.002 0.000 0.355 280 F C 1.344 176.732 175.800 -0.686 0.000 1.117 280 F CA 0.107 57.931 58.000 -0.293 0.000 1.139 280 F CB 2.127 41.033 39.000 -0.158 0.000 1.120 280 F HN 0.575 nan 8.300 nan 0.000 0.493 281 A N 2.275 124.774 122.820 -0.534 0.000 2.021 281 A HA 0.270 4.588 4.320 -0.003 0.000 0.216 281 A C 0.800 178.293 177.584 -0.151 0.000 1.163 281 A CA 1.126 52.847 52.037 -0.527 0.000 0.676 281 A CB -0.204 18.649 19.000 -0.244 0.000 0.818 281 A HN 0.708 nan 8.150 nan 0.000 0.453 282 S N -2.909 112.769 115.700 -0.036 0.000 2.694 282 S HA 0.241 4.709 4.470 -0.003 0.000 0.273 282 S C -0.105 174.505 174.600 0.017 0.000 1.180 282 S CA -0.314 57.879 58.200 -0.011 0.000 0.864 282 S CB 0.040 63.231 63.200 -0.015 0.000 1.198 282 S HN 0.009 nan 8.310 nan 0.000 0.499 283 N N 0.952 119.636 118.700 -0.027 0.000 2.520 283 N HA 0.067 4.805 4.740 -0.003 0.000 0.185 283 N C 0.813 176.335 175.510 0.021 0.000 1.068 283 N CA 0.725 53.754 53.050 -0.035 0.000 0.911 283 N CB -0.221 38.250 38.487 -0.025 0.000 0.961 283 N HN 0.471 nan 8.380 nan 0.000 0.446 284 K N -0.960 119.453 120.400 0.021 0.000 2.370 284 K HA 0.183 4.502 4.320 -0.003 0.000 0.194 284 K C 0.098 176.686 176.600 -0.020 0.000 1.070 284 K CA 0.351 56.641 56.287 0.004 0.000 0.998 284 K CB 0.646 33.140 32.500 -0.010 0.000 0.911 284 K HN -0.092 nan 8.250 nan 0.000 0.533 285 T N 2.220 116.771 114.554 -0.005 0.000 2.881 285 T HA 0.501 4.849 4.350 -0.003 0.000 0.291 285 T C -0.148 174.482 174.700 -0.116 0.000 0.990 285 T CA -0.508 61.547 62.100 -0.075 0.000 0.976 285 T CB 1.781 70.608 68.868 -0.069 0.000 0.970 285 T HN -0.070 nan 8.240 nan 0.000 0.438 286 I N 2.925 123.331 120.570 -0.275 0.000 2.396 286 I HA 0.366 4.534 4.170 -0.003 0.000 0.292 286 I C 0.434 176.415 176.117 -0.227 0.000 0.999 286 I CA -0.454 60.610 61.300 -0.394 0.000 1.310 286 I CB 1.171 38.817 38.000 -0.591 0.000 1.404 286 I HN 0.555 nan 8.210 nan 0.000 0.496 287 E N 4.754 124.914 120.200 -0.066 0.000 2.277 287 E HA 0.611 4.959 4.350 -0.003 0.000 0.266 287 E C -1.553 175.077 176.600 0.051 0.000 0.901 287 E CA -0.745 55.638 56.400 -0.028 0.000 0.782 287 E CB 2.351 32.193 29.700 0.237 0.000 1.228 287 E HN 0.490 nan 8.360 nan 0.000 0.424 288 c N 1.332 119.770 118.600 -0.269 0.000 2.698 288 c HA 0.787 5.355 4.570 -0.003 0.000 0.309 288 c C -0.396 173.396 174.090 -0.496 0.000 1.186 288 c CA -0.785 55.470 56.329 -0.123 0.000 1.474 288 c CB 1.088 43.624 42.510 0.042 0.000 2.020 288 c HN 0.793 nan 8.230 nan 0.000 0.474 289 A N 1.486 124.117 122.820 -0.315 0.000 2.273 289 A HA 0.789 5.108 4.320 -0.003 0.000 0.315 289 A C -0.276 177.291 177.584 -0.029 0.000 1.256 289 A CA -0.193 51.697 52.037 -0.244 0.000 0.851 289 A CB 0.156 18.986 19.000 -0.283 0.000 1.172 289 A HN 0.998 nan 8.150 nan 0.000 0.508 290 c N 0.780 119.387 118.600 0.011 0.000 2.967 290 c HA 0.817 5.385 4.570 -0.003 0.000 0.372 290 c C 0.386 174.499 174.090 0.039 0.000 1.455 290 c CA -0.824 55.525 56.329 0.033 0.000 1.638 290 c CB 1.435 43.978 42.510 0.054 0.000 2.096 290 c HN 0.951 nan 8.230 nan 0.000 0.466 291 R N 1.083 121.607 120.500 0.041 0.000 2.514 291 R HA 0.435 4.773 4.340 -0.003 0.000 0.301 291 R C -1.643 174.721 176.300 0.107 0.000 0.962 291 R CA -0.081 56.045 56.100 0.043 0.000 0.882 291 R CB 1.013 31.320 30.300 0.011 0.000 1.143 291 R HN 0.848 nan 8.270 nan 0.000 0.452 292 D N 2.888 123.333 120.400 0.076 0.000 2.381 292 D HA 0.091 4.729 4.640 -0.003 0.000 0.235 292 D C -0.254 175.973 176.300 -0.122 0.000 1.068 292 D CA -0.325 53.719 54.000 0.074 0.000 0.832 292 D CB 1.571 42.394 40.800 0.038 0.000 1.101 292 D HN 0.623 nan 8.370 nan 0.000 0.515 293 N N 1.916 120.456 118.700 -0.267 0.000 2.353 293 N HA -0.033 4.705 4.740 -0.003 0.000 0.185 293 N C 1.012 176.241 175.510 -0.468 0.000 1.098 293 N CA 0.363 53.259 53.050 -0.256 0.000 0.872 293 N CB 0.478 38.958 38.487 -0.011 0.000 0.970 293 N HN 0.211 nan 8.380 nan 0.000 0.467 294 S N -1.665 113.514 115.700 -0.868 0.000 2.691 294 S HA 0.150 4.619 4.470 -0.003 0.000 0.241 294 S C 0.744 174.946 174.600 -0.663 0.000 1.077 294 S CA 0.057 57.712 58.200 -0.907 0.000 0.900 294 S CB -0.091 62.205 63.200 -1.508 0.000 0.805 294 S HN 0.305 nan 8.310 nan 0.000 0.529 295 Y N 0.952 121.121 120.300 -0.219 0.000 2.535 295 Y HA 0.474 5.023 4.550 -0.003 0.000 0.266 295 Y C 1.153 176.980 175.900 -0.122 0.000 1.088 295 Y CA 0.081 58.099 58.100 -0.135 0.000 1.285 295 Y CB 0.022 38.421 38.460 -0.102 0.000 1.166 295 Y HN 0.194 nan 8.280 nan 0.000 0.525 296 T N -1.238 113.321 114.554 0.008 0.000 2.843 296 T HA 0.682 5.030 4.350 -0.003 0.000 0.302 296 T C 0.081 174.732 174.700 -0.082 0.000 1.232 296 T CA -0.091 61.978 62.100 -0.052 0.000 1.009 296 T CB 1.552 70.398 68.868 -0.037 0.000 1.254 296 T HN -0.008 nan 8.240 nan 0.000 0.504 297 A N 1.917 124.661 122.820 -0.127 0.000 2.348 297 A HA 0.397 4.715 4.320 -0.003 0.000 0.224 297 A C 0.674 178.218 177.584 -0.068 0.000 1.227 297 A CA 0.075 52.052 52.037 -0.100 0.000 0.885 297 A CB -0.085 18.839 19.000 -0.126 0.000 0.933 297 A HN 0.650 nan 8.150 nan 0.000 0.506 298 K N 1.062 121.404 120.400 -0.096 0.000 2.218 298 K HA 0.317 4.635 4.320 -0.003 0.000 0.276 298 K C -0.344 176.267 176.600 0.018 0.000 1.022 298 K CA -0.351 55.932 56.287 -0.007 0.000 0.946 298 K CB 0.858 33.343 32.500 -0.024 0.000 1.000 298 K HN 0.270 nan 8.250 nan 0.000 0.468 299 R N 3.160 123.682 120.500 0.037 0.000 2.298 299 R HA 0.141 4.480 4.340 -0.003 0.000 0.310 299 R C -2.355 174.013 176.300 0.114 0.000 1.068 299 R CA -1.920 54.215 56.100 0.059 0.000 0.957 299 R CB 0.275 30.602 30.300 0.046 0.000 1.003 299 R HN 0.344 nan 8.270 nan 0.000 0.454 300 P HA -0.121 nan 4.420 nan 0.000 0.264 300 P C -1.055 176.381 177.300 0.226 0.000 1.183 300 P CA 0.570 63.764 63.100 0.158 0.000 0.763 300 P CB 0.267 32.047 31.700 0.134 0.000 0.807 301 F N 4.547 124.606 119.950 0.183 0.000 2.496 301 F HA 0.367 4.893 4.527 -0.003 0.000 0.341 301 F C -0.854 175.199 175.800 0.423 0.000 1.134 301 F CA -0.822 57.330 58.000 0.253 0.000 0.968 301 F CB 1.071 40.252 39.000 0.301 0.000 1.205 301 F HN -0.038 nan 8.300 nan 0.000 0.436 302 V N 5.996 125.915 119.914 0.009 0.000 2.465 302 V HA 0.386 4.504 4.120 -0.003 0.000 0.279 302 V C -0.434 175.643 176.094 -0.028 0.000 1.045 302 V CA -0.775 61.590 62.300 0.109 0.000 0.938 302 V CB 1.450 33.296 31.823 0.038 0.000 0.986 302 V HN 0.590 nan 8.190 nan 0.000 0.467 303 K N 5.034 125.512 120.400 0.129 0.000 2.358 303 K HA 0.626 4.944 4.320 -0.003 0.000 0.260 303 K C -1.158 175.385 176.600 -0.096 0.000 0.956 303 K CA -0.496 55.761 56.287 -0.049 0.000 0.834 303 K CB 2.293 34.697 32.500 -0.160 0.000 1.102 303 K HN 0.546 nan 8.250 nan 0.000 0.431 304 L N 3.298 124.380 121.223 -0.234 0.000 2.349 304 L HA 0.385 4.723 4.340 -0.003 0.000 0.278 304 L C -0.961 175.744 176.870 -0.274 0.000 0.996 304 L CA -0.727 53.910 54.840 -0.338 0.000 0.825 304 L CB 1.265 42.949 42.059 -0.625 0.000 1.243 304 L HN 0.600 nan 8.230 nan 0.000 0.412 305 N N 4.146 122.730 118.700 -0.193 0.000 2.420 305 N HA 0.099 4.838 4.740 -0.003 0.000 0.249 305 N C 0.503 175.917 175.510 -0.159 0.000 1.033 305 N CA -0.129 52.840 53.050 -0.135 0.000 0.944 305 N CB 1.926 40.374 38.487 -0.064 0.000 1.113 305 N HN 0.555 nan 8.380 nan 0.000 0.502 306 V N 3.967 123.772 119.914 -0.181 0.000 2.809 306 V HA -0.109 4.009 4.120 -0.003 0.000 0.256 306 V C 1.794 177.882 176.094 -0.011 0.000 1.080 306 V CA 1.516 63.709 62.300 -0.178 0.000 1.102 306 V CB -0.219 31.498 31.823 -0.178 0.000 0.705 306 V HN 0.675 nan 8.190 nan 0.000 0.475 307 E N 0.144 120.337 120.200 -0.011 0.000 2.122 307 E HA -0.113 4.236 4.350 -0.003 0.000 0.190 307 E C 2.102 178.711 176.600 0.015 0.000 0.977 307 E CA 1.583 57.992 56.400 0.014 0.000 0.820 307 E CB -0.140 29.565 29.700 0.008 0.000 0.770 307 E HN 0.745 nan 8.360 nan 0.000 0.462 308 T N -1.936 112.619 114.554 0.003 0.000 3.060 308 T HA 0.018 4.366 4.350 -0.003 0.000 0.249 308 T C 0.242 174.950 174.700 0.013 0.000 1.079 308 T CA -0.103 62.003 62.100 0.009 0.000 1.013 308 T CB 0.120 68.991 68.868 0.006 0.000 0.975 308 T HN -0.133 nan 8.240 nan 0.000 0.518 309 D N 2.665 123.072 120.400 0.012 0.000 2.697 309 D HA -0.119 4.519 4.640 -0.003 0.000 0.238 309 D C -0.038 176.258 176.300 -0.006 0.000 1.152 309 D CA 1.494 55.512 54.000 0.029 0.000 0.666 309 D CB -1.567 39.273 40.800 0.068 0.000 1.037 309 D HN 0.797 nan 8.370 nan 0.000 0.423 310 T N -3.066 111.468 114.554 -0.033 0.000 2.908 310 T HA 0.837 5.185 4.350 -0.003 0.000 0.290 310 T C -0.257 174.400 174.700 -0.071 0.000 1.034 310 T CA -0.434 61.651 62.100 -0.024 0.000 1.010 310 T CB 2.895 71.768 68.868 0.008 0.000 1.068 310 T HN 0.312 nan 8.240 nan 0.000 0.481 311 A N 1.078 123.867 122.820 -0.052 0.000 2.498 311 A HA 0.843 5.161 4.320 -0.003 0.000 0.298 311 A C -0.863 176.752 177.584 0.050 0.000 1.075 311 A CA -0.841 51.150 52.037 -0.076 0.000 0.714 311 A CB 1.794 20.658 19.000 -0.226 0.000 1.299 311 A HN 1.009 nan 8.150 nan 0.000 0.407 312 E N 1.098 121.384 120.200 0.143 0.000 2.314 312 E HA 0.670 5.019 4.350 -0.003 0.000 0.272 312 E C -1.759 175.020 176.600 0.300 0.000 0.884 312 E CA -0.513 56.010 56.400 0.204 0.000 0.753 312 E CB 1.619 31.500 29.700 0.302 0.000 1.213 312 E HN 0.595 nan 8.360 nan 0.000 0.432 313 I N 3.438 124.069 120.570 0.102 0.000 2.509 313 I HA 0.564 4.732 4.170 -0.003 0.000 0.293 313 I C -0.278 175.678 176.117 -0.268 0.000 1.020 313 I CA -0.948 60.414 61.300 0.104 0.000 1.088 313 I CB 1.564 39.631 38.000 0.113 0.000 1.267 313 I HN 0.323 nan 8.210 nan 0.000 0.430 314 R N 5.125 125.378 120.500 -0.412 0.000 2.774 314 R HA 0.593 4.931 4.340 -0.003 0.000 0.272 314 R C -1.136 175.052 176.300 -0.186 0.000 1.000 314 R CA -1.068 54.645 56.100 -0.647 0.000 0.906 314 R CB 1.926 31.322 30.300 -1.507 0.000 1.227 314 R HN 0.521 nan 8.270 nan 0.000 0.468 315 L N 2.409 123.565 121.223 -0.112 0.000 2.426 315 L HA 0.303 4.641 4.340 -0.003 0.000 0.271 315 L C 0.855 177.775 176.870 0.082 0.000 1.169 315 L CA -0.064 54.790 54.840 0.023 0.000 0.836 315 L CB 0.256 42.307 42.059 -0.013 0.000 1.112 315 L HN 0.359 nan 8.230 nan 0.000 0.465 316 M N 2.169 121.843 119.600 0.124 0.000 2.239 316 M HA -0.044 4.435 4.480 -0.003 0.000 0.348 316 M C 0.912 177.219 176.300 0.011 0.000 1.239 316 M CA 0.096 55.420 55.300 0.039 0.000 1.114 316 M CB 0.688 33.255 32.600 -0.054 0.000 1.641 316 M HN 0.735 nan 8.290 nan 0.000 0.453 317 c N 2.169 120.763 118.600 -0.010 0.000 2.696 317 c HA 0.049 4.617 4.570 -0.003 0.000 0.264 317 c C 1.505 175.587 174.090 -0.014 0.000 1.288 317 c CA 0.127 56.458 56.329 0.004 0.000 1.717 317 c CB -0.606 41.907 42.510 0.005 0.000 1.893 317 c HN 0.892 nan 8.230 nan 0.000 0.577 318 T N 1.282 115.783 114.554 -0.089 0.000 2.934 318 T HA -0.027 4.322 4.350 -0.003 0.000 0.306 318 T C 1.267 175.852 174.700 -0.192 0.000 1.042 318 T CA 0.767 62.772 62.100 -0.159 0.000 1.145 318 T CB 0.499 69.208 68.868 -0.264 0.000 0.982 318 T HN 0.781 nan 8.240 nan 0.000 0.544 319 E N 2.211 122.253 120.200 -0.264 0.000 2.338 319 E HA -0.049 4.299 4.350 -0.003 0.000 0.197 319 E C 0.456 176.481 176.600 -0.959 0.000 1.007 319 E CA 0.643 56.740 56.400 -0.505 0.000 0.849 319 E CB -0.192 29.334 29.700 -0.290 0.000 0.774 319 E HN 0.501 nan 8.360 nan 0.000 0.506 320 T N 2.370 116.530 114.554 -0.656 0.000 3.455 320 T HA 0.081 4.430 4.350 -0.003 0.000 0.286 320 T C -0.944 173.394 174.700 -0.602 0.000 1.157 320 T CA -0.407 61.298 62.100 -0.658 0.000 1.090 320 T CB -0.572 67.924 68.868 -0.620 0.000 1.112 320 T HN 0.077 nan 8.240 nan 0.000 0.779 321 Y N 1.855 122.026 120.300 -0.215 0.000 2.544 321 Y HA 0.127 4.676 4.550 -0.003 0.000 0.330 321 Y C 1.275 177.060 175.900 -0.191 0.000 1.136 321 Y CA -1.286 56.707 58.100 -0.178 0.000 1.417 321 Y CB 0.032 38.421 38.460 -0.117 0.000 1.229 321 Y HN 0.482 nan 8.280 nan 0.000 0.532 322 L N 1.248 122.436 121.223 -0.059 0.000 2.509 322 L HA 0.057 4.395 4.340 -0.003 0.000 0.222 322 L C 0.712 177.575 176.870 -0.011 0.000 1.123 322 L CA 0.224 55.014 54.840 -0.084 0.000 0.856 322 L CB -0.055 41.933 42.059 -0.118 0.000 0.985 322 L HN 0.562 nan 8.230 nan 0.000 0.456 323 D N -0.155 120.253 120.400 0.014 0.000 2.398 323 D HA 0.205 4.843 4.640 -0.003 0.000 0.247 323 D C -0.338 175.965 176.300 0.005 0.000 1.227 323 D CA 0.321 54.325 54.000 0.007 0.000 0.980 323 D CB 1.124 41.922 40.800 -0.004 0.000 1.106 323 D HN -0.187 nan 8.370 nan 0.000 0.493 324 T N 2.423 116.971 114.554 -0.010 0.000 2.937 324 T HA 0.404 4.753 4.350 -0.003 0.000 0.297 324 T C -2.443 172.233 174.700 -0.040 0.000 0.991 324 T CA -1.088 60.998 62.100 -0.023 0.000 0.990 324 T CB 2.084 70.932 68.868 -0.034 0.000 0.991 324 T HN 0.272 nan 8.240 nan 0.000 0.440 325 P HA 0.393 nan 4.420 nan 0.000 0.273 325 P C -0.776 176.510 177.300 -0.023 0.000 1.250 325 P CA -0.533 62.546 63.100 -0.034 0.000 0.793 325 P CB 0.891 32.566 31.700 -0.041 0.000 1.011 326 R N -1.082 119.415 120.500 -0.005 0.000 2.663 326 R HA 0.596 4.935 4.340 -0.003 0.000 0.267 326 R C -3.025 173.295 176.300 0.033 0.000 1.038 326 R CA -1.956 54.156 56.100 0.019 0.000 0.886 326 R CB 1.072 31.424 30.300 0.086 0.000 1.249 326 R HN 0.213 nan 8.270 nan 0.000 0.463 327 P HA 0.137 nan 4.420 nan 0.000 0.282 327 P C -0.911 176.474 177.300 0.143 0.000 1.287 327 P CA -0.305 62.830 63.100 0.057 0.000 0.792 327 P CB 0.463 32.163 31.700 0.000 0.000 1.163 328 D N 0.153 120.616 120.400 0.105 0.000 2.423 328 D HA 0.056 4.695 4.640 -0.003 0.000 0.238 328 D C -0.063 176.312 176.300 0.126 0.000 1.142 328 D CA 0.598 54.648 54.000 0.083 0.000 0.884 328 D CB -0.205 40.621 40.800 0.043 0.000 1.199 328 D HN 0.233 nan 8.370 nan 0.000 0.438 329 D N 0.196 120.576 120.400 -0.033 0.000 2.493 329 D HA 0.274 4.913 4.640 -0.003 0.000 0.240 329 D C 1.557 177.773 176.300 -0.140 0.000 1.142 329 D CA 0.892 54.733 54.000 -0.265 0.000 0.872 329 D CB 0.566 41.199 40.800 -0.279 0.000 1.173 329 D HN 0.594 nan 8.370 nan 0.000 0.467 330 G N 1.798 110.484 108.800 -0.189 0.000 2.184 330 G HA2 -0.359 3.600 3.960 -0.003 0.000 0.264 330 G HA3 -0.359 3.600 3.960 -0.003 0.000 0.264 330 G C 1.119 176.097 174.900 0.131 0.000 0.975 330 G CA 0.902 46.008 45.100 0.010 0.000 0.642 330 G HN 0.613 nan 8.290 nan 0.000 0.536 331 S N -0.726 115.100 115.700 0.211 0.000 2.527 331 S HA 0.359 4.828 4.470 -0.003 0.000 0.222 331 S C 1.071 175.719 174.600 0.080 0.000 0.985 331 S CA 0.310 58.581 58.200 0.118 0.000 0.921 331 S CB 0.073 63.331 63.200 0.096 0.000 0.772 331 S HN 0.542 nan 8.310 nan 0.000 0.529 332 I N 2.836 123.465 120.570 0.098 0.000 2.347 332 I HA 0.171 4.340 4.170 -0.003 0.000 0.294 332 I C 0.595 176.721 176.117 0.016 0.000 1.090 332 I CA -0.171 61.106 61.300 -0.039 0.000 1.314 332 I CB 0.736 38.593 38.000 -0.237 0.000 1.423 332 I HN 0.079 nan 8.210 nan 0.000 0.503 333 T N 4.364 118.915 114.554 -0.005 0.000 2.824 333 T HA 0.622 4.970 4.350 -0.003 0.000 0.277 333 T C 0.425 175.117 174.700 -0.014 0.000 0.975 333 T CA 0.775 62.874 62.100 -0.001 0.000 0.966 333 T CB 1.290 70.156 68.868 -0.004 0.000 1.054 333 T HN 1.001 nan 8.240 nan 0.000 0.533 334 G N 1.930 110.723 108.800 -0.011 0.000 2.660 334 G HA2 -0.098 3.860 3.960 -0.003 0.000 0.215 334 G HA3 -0.098 3.860 3.960 -0.003 0.000 0.215 334 G C -2.618 172.272 174.900 -0.016 0.000 1.345 334 G CA -0.501 44.588 45.100 -0.018 0.000 0.877 334 G HN 0.740 nan 8.290 nan 0.000 0.549 335 P HA 0.305 nan 4.420 nan 0.000 0.274 335 P C 1.283 178.570 177.300 -0.022 0.000 1.260 335 P CA 0.151 63.238 63.100 -0.021 0.000 0.793 335 P CB 0.522 32.206 31.700 -0.027 0.000 1.048 336 c N 0.021 118.610 118.600 -0.019 0.000 2.403 336 c HA -0.113 4.455 4.570 -0.003 0.000 0.279 336 c C 2.367 176.435 174.090 -0.036 0.000 1.269 336 c CA 1.347 57.666 56.329 -0.017 0.000 1.774 336 c CB -1.447 41.057 42.510 -0.010 0.000 1.993 336 c HN 0.695 nan 8.230 nan 0.000 0.496 337 E N 1.097 121.264 120.200 -0.055 0.000 2.502 337 E HA -0.005 4.344 4.350 -0.003 0.000 0.194 337 E C 0.349 176.908 176.600 -0.069 0.000 1.062 337 E CA 0.313 56.670 56.400 -0.073 0.000 0.867 337 E CB -0.296 29.350 29.700 -0.089 0.000 0.888 337 E HN 0.475 nan 8.360 nan 0.000 0.510 338 S N 2.521 118.184 115.700 -0.062 0.000 2.537 338 S HA 0.061 4.530 4.470 -0.003 0.000 0.286 338 S C 0.886 175.434 174.600 -0.088 0.000 1.299 338 S CA -0.447 57.711 58.200 -0.070 0.000 1.067 338 S CB 0.747 63.909 63.200 -0.063 0.000 0.864 338 S HN 0.249 nan 8.310 nan 0.000 0.494 339 N N 2.152 120.800 118.700 -0.086 0.000 2.142 339 N HA 0.041 4.779 4.740 -0.003 0.000 0.186 339 N C 1.268 176.701 175.510 -0.128 0.000 1.023 339 N CA 1.113 54.111 53.050 -0.086 0.000 0.852 339 N CB -0.801 37.657 38.487 -0.049 0.000 0.998 339 N HN 0.910 nan 8.380 nan 0.000 0.424 340 G N 0.825 109.554 108.800 -0.120 0.000 2.750 340 G HA2 -0.261 3.697 3.960 -0.003 0.000 0.228 340 G HA3 -0.261 3.697 3.960 -0.003 0.000 0.228 340 G C -0.740 174.089 174.900 -0.117 0.000 1.367 340 G CA -0.013 45.001 45.100 -0.142 0.000 0.871 340 G HN 0.373 nan 8.290 nan 0.000 0.560 341 D N 0.235 120.562 120.400 -0.121 0.000 2.329 341 D HA 0.485 5.123 4.640 -0.003 0.000 0.246 341 D C 0.981 177.225 176.300 -0.093 0.000 1.111 341 D CA 0.156 54.104 54.000 -0.087 0.000 0.941 341 D CB 0.408 41.166 40.800 -0.070 0.000 1.169 341 D HN 0.762 nan 8.370 nan 0.000 0.441 342 K N 0.678 121.038 120.400 -0.066 0.000 3.077 342 K HA -0.167 4.152 4.320 -0.003 0.000 0.264 342 K C 0.928 177.482 176.600 -0.077 0.000 1.008 342 K CA 0.521 56.770 56.287 -0.062 0.000 0.740 342 K CB -1.463 31.006 32.500 -0.051 0.000 1.273 342 K HN 0.553 nan 8.250 nan 0.000 0.477 343 G N 0.264 109.017 108.800 -0.078 0.000 2.603 343 G HA2 -0.112 3.846 3.960 -0.003 0.000 0.214 343 G HA3 -0.112 3.846 3.960 -0.003 0.000 0.214 343 G C 0.607 175.441 174.900 -0.110 0.000 1.140 343 G CA -0.086 44.962 45.100 -0.086 0.000 0.800 343 G HN 0.192 nan 8.290 nan 0.000 0.533 344 R N 0.357 120.793 120.500 -0.106 0.000 2.441 344 R HA 0.522 4.860 4.340 -0.003 0.000 0.284 344 R C 0.689 176.924 176.300 -0.108 0.000 1.070 344 R CA 1.054 57.073 56.100 -0.135 0.000 1.047 344 R CB 0.390 30.625 30.300 -0.108 0.000 1.016 344 R HN 0.517 nan 8.270 nan 0.000 0.477 345 G N 0.310 109.041 108.800 -0.115 0.000 2.710 345 G HA2 0.317 4.275 3.960 -0.003 0.000 0.668 345 G HA3 0.317 4.275 3.960 -0.003 0.000 0.668 345 G C -0.312 174.548 174.900 -0.065 0.000 1.320 345 G CA -0.592 44.463 45.100 -0.076 0.000 0.860 345 G HN 1.138 nan 8.290 nan 0.000 0.538 346 G N -1.524 107.255 108.800 -0.035 0.000 2.320 346 G HA2 0.682 4.641 3.960 -0.003 0.000 0.296 346 G HA3 0.682 4.641 3.960 -0.003 0.000 0.296 346 G C -1.512 173.395 174.900 0.012 0.000 1.306 346 G CA 0.235 45.323 45.100 -0.020 0.000 0.836 346 G HN 1.973 nan 8.290 nan 0.000 0.517 347 I N -0.390 120.184 120.570 0.005 0.000 2.842 347 I HA 0.509 4.678 4.170 -0.003 0.000 0.297 347 I C -0.563 175.477 176.117 -0.129 0.000 1.380 347 I CA -0.959 60.353 61.300 0.020 0.000 1.018 347 I CB 2.162 40.192 38.000 0.050 0.000 1.311 347 I HN 0.656 nan 8.210 nan 0.000 0.439 348 K N 4.564 124.675 120.400 -0.482 0.000 2.350 348 K HA 0.541 4.859 4.320 -0.003 0.000 0.279 348 K C -0.385 176.124 176.600 -0.152 0.000 1.027 348 K CA -0.070 55.944 56.287 -0.454 0.000 0.969 348 K CB 1.028 32.974 32.500 -0.923 0.000 0.954 348 K HN 0.760 nan 8.250 nan 0.000 0.474 349 G N 1.857 110.649 108.800 -0.012 0.000 2.452 349 G HA2 0.497 4.456 3.960 -0.003 0.000 0.324 349 G HA3 0.497 4.456 3.960 -0.003 0.000 0.324 349 G C -0.485 174.514 174.900 0.164 0.000 1.214 349 G CA -0.972 44.181 45.100 0.088 0.000 0.947 349 G HN 0.732 nan 8.290 nan 0.000 0.478 350 G N -0.599 108.307 108.800 0.176 0.000 2.442 350 G HA2 0.490 4.448 3.960 -0.003 0.000 0.249 350 G HA3 0.490 4.448 3.960 -0.003 0.000 0.249 350 G C -1.137 173.938 174.900 0.293 0.000 1.263 350 G CA -0.071 45.144 45.100 0.192 0.000 0.846 350 G HN 0.786 nan 8.290 nan 0.000 0.555 351 F N 2.368 122.340 119.950 0.038 0.000 2.622 351 F HA 0.613 5.139 4.527 -0.002 0.000 0.318 351 F C -1.387 174.344 175.800 -0.115 0.000 1.135 351 F CA -1.133 56.808 58.000 -0.099 0.000 1.015 351 F CB 1.660 40.623 39.000 -0.063 0.000 1.275 351 F HN 0.611 nan 8.300 nan 0.000 0.457 352 V N 5.042 124.610 119.914 -0.577 0.000 3.120 352 V HA 0.516 4.634 4.120 -0.003 0.000 0.303 352 V C -1.614 174.140 176.094 -0.568 0.000 1.238 352 V CA -0.548 61.422 62.300 -0.549 0.000 1.008 352 V CB 2.452 34.198 31.823 -0.128 0.000 1.064 352 V HN 0.909 nan 8.190 nan 0.000 0.434 353 H N 2.941 121.830 119.070 -0.300 0.000 2.467 353 H HA 0.577 5.131 4.556 -0.003 0.000 0.331 353 H C -0.336 175.033 175.328 0.069 0.000 1.120 353 H CA -0.201 55.780 56.048 -0.113 0.000 1.270 353 H CB 1.406 31.100 29.762 -0.113 0.000 1.466 353 H HN 0.616 nan 8.280 nan 0.000 0.504 354 Q N 3.126 123.116 119.800 0.317 0.000 2.456 354 Q HA 0.281 4.619 4.340 -0.003 0.000 0.252 354 Q C -0.897 175.249 176.000 0.244 0.000 1.042 354 Q CA -0.845 55.142 55.803 0.307 0.000 0.766 354 Q CB 0.396 29.452 28.738 0.531 0.000 1.196 354 Q HN 0.616 nan 8.270 nan 0.000 0.504 355 R N 3.498 124.097 120.500 0.167 0.000 2.234 355 R HA 0.402 4.740 4.340 -0.003 0.000 0.324 355 R C -0.209 176.156 176.300 0.109 0.000 1.054 355 R CA 0.280 56.452 56.100 0.120 0.000 0.912 355 R CB 0.935 31.274 30.300 0.066 0.000 1.030 355 R HN 0.498 nan 8.270 nan 0.000 0.455 356 M N 0.683 120.350 119.600 0.113 0.000 2.821 356 M HA 0.357 4.836 4.480 -0.003 0.000 0.304 356 M C 1.124 177.459 176.300 0.058 0.000 1.233 356 M CA -0.635 54.719 55.300 0.089 0.000 0.851 356 M CB 1.711 34.377 32.600 0.110 0.000 1.723 356 M HN 0.688 nan 8.290 nan 0.000 0.493 357 A N 0.118 122.962 122.820 0.040 0.000 1.972 357 A HA -0.087 4.231 4.320 -0.003 0.000 0.219 357 A C 1.522 179.122 177.584 0.025 0.000 1.169 357 A CA 2.163 54.215 52.037 0.025 0.000 0.635 357 A CB -0.561 18.448 19.000 0.016 0.000 0.810 357 A HN 0.828 nan 8.150 nan 0.000 0.446 358 S N -2.666 113.054 115.700 0.032 0.000 2.937 358 S HA 0.456 4.924 4.470 -0.003 0.000 0.252 358 S C -0.168 174.458 174.600 0.044 0.000 1.022 358 S CA -0.147 58.071 58.200 0.029 0.000 1.079 358 S CB -0.001 63.209 63.200 0.018 0.000 1.035 358 S HN 0.499 nan 8.310 nan 0.000 0.594 359 K N 0.963 121.405 120.400 0.070 0.000 2.551 359 K HA 0.683 5.002 4.320 -0.003 0.000 0.269 359 K C -2.087 174.607 176.600 0.157 0.000 0.949 359 K CA -0.778 55.574 56.287 0.109 0.000 0.849 359 K CB 1.524 34.078 32.500 0.090 0.000 1.411 359 K HN 0.250 nan 8.250 nan 0.000 0.432 360 I N 2.363 123.045 120.570 0.187 0.000 2.466 360 I HA 0.390 4.558 4.170 -0.003 0.000 0.289 360 I C 0.036 176.255 176.117 0.170 0.000 1.026 360 I CA -1.137 60.273 61.300 0.183 0.000 1.078 360 I CB 2.165 40.252 38.000 0.145 0.000 1.249 360 I HN 0.754 nan 8.210 nan 0.000 0.429 361 G N 5.483 114.354 108.800 0.118 0.000 2.332 361 G HA2 0.586 4.545 3.960 -0.003 0.000 0.310 361 G HA3 0.586 4.545 3.960 -0.003 0.000 0.310 361 G C -0.464 174.292 174.900 -0.239 0.000 1.123 361 G CA -0.580 44.294 45.100 -0.376 0.000 0.873 361 G HN 0.557 nan 8.290 nan 0.000 0.460 362 R N 1.619 121.869 120.500 -0.417 0.000 2.337 362 R HA 0.270 4.608 4.340 -0.003 0.000 0.319 362 R C -1.350 174.621 176.300 -0.549 0.000 0.954 362 R CA -0.515 55.409 56.100 -0.293 0.000 0.840 362 R CB 1.762 32.078 30.300 0.027 0.000 1.164 362 R HN 0.550 nan 8.270 nan 0.000 0.472 363 W N 2.987 123.973 121.300 -0.523 0.000 2.520 363 W HA 0.420 5.079 4.660 -0.003 0.000 0.323 363 W C -0.419 175.816 176.519 -0.474 0.000 1.062 363 W CA -0.240 56.841 57.345 -0.440 0.000 1.215 363 W CB 0.963 30.143 29.460 -0.468 0.000 1.340 363 W HN 0.424 nan 8.180 nan 0.000 0.516 364 Y N 0.775 121.195 120.300 0.199 0.000 2.588 364 Y HA 0.600 5.148 4.550 -0.002 0.000 0.343 364 Y C 0.063 176.044 175.900 0.134 0.000 1.065 364 Y CA -1.469 56.741 58.100 0.182 0.000 1.038 364 Y CB 2.070 40.606 38.460 0.126 0.000 1.297 364 Y HN 0.301 nan 8.280 nan 0.000 0.467 365 S N 1.455 117.326 115.700 0.286 0.000 2.548 365 S HA 0.971 5.440 4.470 -0.003 0.000 0.286 365 S C -1.076 173.629 174.600 0.175 0.000 1.098 365 S CA -1.106 57.206 58.200 0.187 0.000 0.930 365 S CB 2.727 65.971 63.200 0.073 0.000 1.070 365 S HN 0.855 nan 8.310 nan 0.000 0.480 366 R N -0.761 119.841 120.500 0.170 0.000 2.710 366 R HA 0.651 4.990 4.340 -0.003 0.000 0.270 366 R C -0.643 175.723 176.300 0.111 0.000 1.021 366 R CA -0.848 55.322 56.100 0.116 0.000 0.889 366 R CB 0.507 30.846 30.300 0.065 0.000 1.243 366 R HN 0.717 nan 8.270 nan 0.000 0.464 367 T N -0.836 113.764 114.554 0.078 0.000 2.855 367 T HA 0.046 4.395 4.350 -0.003 0.000 0.314 367 T C 1.087 175.833 174.700 0.077 0.000 1.077 367 T CA -0.389 61.750 62.100 0.065 0.000 1.095 367 T CB 0.745 69.631 68.868 0.030 0.000 0.987 367 T HN 0.736 nan 8.240 nan 0.000 0.546 368 M N 1.128 120.771 119.600 0.071 0.000 2.193 368 M HA 0.037 4.516 4.480 -0.003 0.000 0.265 368 M C 1.462 177.796 176.300 0.056 0.000 1.071 368 M CA 0.747 56.094 55.300 0.079 0.000 1.140 368 M CB -0.035 32.607 32.600 0.069 0.000 1.369 368 M HN 0.781 nan 8.290 nan 0.000 0.423 369 S N 0.506 116.227 115.700 0.036 0.000 2.576 369 S HA 0.051 4.519 4.470 -0.003 0.000 0.276 369 S C 0.748 175.357 174.600 0.015 0.000 1.339 369 S CA -0.138 58.074 58.200 0.020 0.000 1.039 369 S CB 0.838 64.042 63.200 0.006 0.000 0.902 369 S HN 0.346 nan 8.310 nan 0.000 0.516 370 K N 1.460 121.868 120.400 0.013 0.000 2.296 370 K HA 0.002 4.321 4.320 -0.003 0.000 0.200 370 K C 1.659 178.256 176.600 -0.005 0.000 1.048 370 K CA 1.356 57.650 56.287 0.011 0.000 0.966 370 K CB 0.018 32.529 32.500 0.017 0.000 0.754 370 K HN 0.843 nan 8.250 nan 0.000 0.466 371 T N -2.308 112.237 114.554 -0.015 0.000 2.959 371 T HA 0.161 4.510 4.350 -0.003 0.000 0.254 371 T C 0.451 175.119 174.700 -0.053 0.000 1.003 371 T CA -0.343 61.739 62.100 -0.030 0.000 0.950 371 T CB 0.443 69.296 68.868 -0.024 0.000 1.090 371 T HN -0.175 nan 8.240 nan 0.000 0.503 372 E N 1.352 121.519 120.200 -0.055 0.000 2.339 372 E HA 0.471 4.820 4.350 -0.003 0.000 0.262 372 E C -0.634 175.892 176.600 -0.122 0.000 0.934 372 E CA -0.862 55.485 56.400 -0.089 0.000 0.802 372 E CB 1.637 31.308 29.700 -0.049 0.000 1.275 372 E HN 0.176 nan 8.360 nan 0.000 0.427 373 R N 1.004 121.366 120.500 -0.230 0.000 4.071 373 R HA 0.290 4.629 4.340 -0.003 0.000 0.220 373 R C -0.294 175.964 176.300 -0.070 0.000 1.614 373 R CA -0.092 55.820 56.100 -0.313 0.000 1.505 373 R CB 0.000 29.698 30.300 -1.004 0.000 1.384 373 R HN 0.136 nan 8.270 nan 0.000 0.758 374 M N 0.695 120.297 119.600 0.003 0.000 2.263 374 M HA 0.366 4.845 4.480 -0.003 0.000 0.295 374 M C 0.391 176.726 176.300 0.058 0.000 1.028 374 M CA -0.615 54.721 55.300 0.060 0.000 0.921 374 M CB 1.572 34.199 32.600 0.045 0.000 1.601 374 M HN 0.572 nan 8.290 nan 0.000 0.440 375 G N 2.920 111.764 108.800 0.074 0.000 2.860 375 G HA2 0.009 3.968 3.960 -0.003 0.000 0.553 375 G HA3 0.009 3.968 3.960 -0.003 0.000 0.553 375 G C -1.142 173.795 174.900 0.062 0.000 1.439 375 G CA -0.532 44.605 45.100 0.062 0.000 0.879 375 G HN 0.746 nan 8.290 nan 0.000 0.545 376 M N 0.299 119.921 119.600 0.037 0.000 2.307 376 M HA 0.524 5.003 4.480 -0.003 0.000 0.279 376 M C -1.068 175.209 176.300 -0.038 0.000 1.080 376 M CA -0.328 54.984 55.300 0.019 0.000 0.964 376 M CB 1.726 34.330 32.600 0.008 0.000 1.825 376 M HN 0.712 nan 8.290 nan 0.000 0.489 377 E N 3.488 123.679 120.200 -0.015 0.000 2.256 377 E HA 0.598 4.946 4.350 -0.003 0.000 0.267 377 E C -1.448 175.049 176.600 -0.172 0.000 0.892 377 E CA -1.033 55.287 56.400 -0.133 0.000 0.775 377 E CB 2.956 32.634 29.700 -0.038 0.000 1.207 377 E HN 0.633 nan 8.360 nan 0.000 0.420 378 L N 2.565 123.546 121.223 -0.405 0.000 2.343 378 L HA 0.495 4.833 4.340 -0.003 0.000 0.275 378 L C -1.387 175.187 176.870 -0.494 0.000 1.056 378 L CA -0.560 54.102 54.840 -0.297 0.000 0.804 378 L CB 0.622 42.509 42.059 -0.286 0.000 1.203 378 L HN 0.614 nan 8.230 nan 0.000 0.440 379 Y N 1.978 122.250 120.300 -0.047 0.000 2.562 379 Y HA 0.599 5.148 4.550 -0.003 0.000 0.345 379 Y C -0.473 175.362 175.900 -0.108 0.000 1.045 379 Y CA -0.583 57.488 58.100 -0.048 0.000 1.028 379 Y CB 2.304 40.763 38.460 -0.000 0.000 1.297 379 Y HN 0.217 nan 8.280 nan 0.000 0.463 380 V N 2.674 122.499 119.914 -0.148 0.000 3.049 380 V HA 0.771 4.890 4.120 -0.003 0.000 0.309 380 V C -1.635 174.252 176.094 -0.346 0.000 1.148 380 V CA -0.752 61.204 62.300 -0.574 0.000 0.990 380 V CB 2.457 33.374 31.823 -1.510 0.000 1.039 380 V HN 0.835 nan 8.190 nan 0.000 0.430 381 R N 3.328 123.571 120.500 -0.428 0.000 2.548 381 R HA 0.546 4.884 4.340 -0.003 0.000 0.280 381 R C -2.298 173.763 176.300 -0.398 0.000 1.061 381 R CA -0.502 55.447 56.100 -0.252 0.000 0.915 381 R CB 1.842 32.102 30.300 -0.066 0.000 1.210 381 R HN 0.722 nan 8.270 nan 0.000 0.442 382 Y N 3.763 124.008 120.300 -0.091 0.000 2.330 382 Y HA 0.293 4.842 4.550 -0.003 0.000 0.336 382 Y C 0.471 176.358 175.900 -0.022 0.000 1.036 382 Y CA 0.148 58.216 58.100 -0.053 0.000 1.125 382 Y CB 1.155 39.586 38.460 -0.049 0.000 1.194 382 Y HN 0.758 nan 8.280 nan 0.000 0.469 383 D N 0.696 121.166 120.400 0.117 0.000 3.605 383 D HA -0.157 4.481 4.640 -0.003 0.000 0.258 383 D C 0.546 176.859 176.300 0.023 0.000 1.916 383 D CA 1.707 55.751 54.000 0.072 0.000 1.155 383 D CB -0.770 40.077 40.800 0.078 0.000 0.854 383 D HN 1.092 nan 8.370 nan 0.000 1.047 384 G N 0.144 108.948 108.800 0.006 0.000 2.741 384 G HA2 0.073 4.031 3.960 -0.003 0.000 0.222 384 G HA3 0.073 4.031 3.960 -0.003 0.000 0.222 384 G C -1.091 173.775 174.900 -0.057 0.000 1.364 384 G CA 0.534 45.622 45.100 -0.021 0.000 0.866 384 G HN 0.865 nan 8.290 nan 0.000 0.555 385 D N 0.119 120.472 120.400 -0.078 0.000 2.471 385 D HA 0.602 5.240 4.640 -0.003 0.000 0.245 385 D C -1.169 175.021 176.300 -0.182 0.000 1.116 385 D CA -2.144 51.776 54.000 -0.133 0.000 0.853 385 D CB 1.756 42.523 40.800 -0.055 0.000 1.123 385 D HN 0.003 nan 8.370 nan 0.000 0.540 386 P HA -0.083 nan 4.420 nan 0.000 0.218 386 P C 0.958 178.143 177.300 -0.191 0.000 1.146 386 P CA 0.835 63.637 63.100 -0.496 0.000 0.813 386 P CB 0.126 31.060 31.700 -1.276 0.000 0.778 387 W N -0.422 120.715 121.300 -0.272 0.000 2.519 387 W HA 0.051 4.709 4.660 -0.002 0.000 0.266 387 W C 1.808 178.270 176.519 -0.095 0.000 1.253 387 W CA 1.825 59.087 57.345 -0.139 0.000 1.274 387 W CB -1.744 27.679 29.460 -0.062 0.000 1.114 387 W HN 0.147 nan 8.180 nan 0.000 0.596 388 T N -4.635 109.995 114.554 0.127 0.000 2.958 388 T HA 0.093 4.442 4.350 -0.003 0.000 0.256 388 T C -0.125 174.581 174.700 0.011 0.000 0.983 388 T CA -0.193 61.944 62.100 0.061 0.000 0.924 388 T CB 0.059 68.967 68.868 0.067 0.000 1.136 388 T HN -0.341 nan 8.240 nan 0.000 0.506 389 D N 3.095 123.483 120.400 -0.020 0.000 2.338 389 D HA 0.327 4.965 4.640 -0.003 0.000 0.255 389 D C 1.159 177.429 176.300 -0.049 0.000 1.237 389 D CA 0.054 54.031 54.000 -0.038 0.000 0.883 389 D CB 1.487 42.251 40.800 -0.059 0.000 1.087 389 D HN 0.391 nan 8.370 nan 0.000 0.485 390 S N 0.926 116.604 115.700 -0.037 0.000 2.558 390 S HA -0.028 4.440 4.470 -0.003 0.000 0.217 390 S C 0.581 175.139 174.600 -0.069 0.000 0.975 390 S CA -0.402 57.772 58.200 -0.044 0.000 0.912 390 S CB 0.132 63.320 63.200 -0.021 0.000 0.776 390 S HN 0.279 nan 8.310 nan 0.000 0.526 391 D N 3.011 123.372 120.400 -0.064 0.000 2.449 391 D HA 0.415 5.054 4.640 -0.003 0.000 0.236 391 D C 0.472 176.713 176.300 -0.098 0.000 1.149 391 D CA 0.434 54.394 54.000 -0.066 0.000 0.878 391 D CB 0.741 41.514 40.800 -0.045 0.000 1.198 391 D HN 0.445 nan 8.370 nan 0.000 0.446 392 A N 2.129 124.892 122.820 -0.095 0.000 2.520 392 A HA 0.120 4.438 4.320 -0.003 0.000 0.235 392 A C 0.042 177.579 177.584 -0.077 0.000 1.065 392 A CA -0.298 51.670 52.037 -0.114 0.000 0.764 392 A CB 0.138 19.094 19.000 -0.074 0.000 1.002 392 A HN 0.414 nan 8.150 nan 0.000 0.502 393 L N 1.171 122.331 121.223 -0.105 0.000 2.439 393 L HA 0.430 4.769 4.340 -0.003 0.000 0.269 393 L C 0.961 177.935 176.870 0.173 0.000 1.179 393 L CA 0.534 55.367 54.840 -0.010 0.000 0.828 393 L CB 0.742 42.728 42.059 -0.121 0.000 1.106 393 L HN 0.781 nan 8.230 nan 0.000 0.467 394 A N 2.879 125.788 122.820 0.148 0.000 2.320 394 A HA 0.210 4.528 4.320 -0.003 0.000 0.287 394 A C -0.038 177.622 177.584 0.126 0.000 1.181 394 A CA -0.410 51.707 52.037 0.133 0.000 0.831 394 A CB -0.295 18.732 19.000 0.045 0.000 1.102 394 A HN 0.742 nan 8.150 nan 0.000 0.513 395 H N 2.434 121.473 119.070 -0.052 0.000 2.886 395 H HA 0.170 4.724 4.556 -0.002 0.000 0.329 395 H C -0.255 174.920 175.328 -0.255 0.000 1.044 395 H CA 0.919 56.699 56.048 -0.446 0.000 1.456 395 H CB 0.762 30.346 29.762 -0.296 0.000 1.464 395 H HN 0.493 nan 8.280 nan 0.000 0.573 396 S N 3.188 118.565 115.700 -0.538 0.000 2.843 396 S HA 0.342 4.810 4.470 -0.003 0.000 0.249 396 S C 0.065 174.531 174.600 -0.222 0.000 1.047 396 S CA 0.042 58.125 58.200 -0.196 0.000 1.042 396 S CB 0.784 63.996 63.200 0.021 0.000 0.936 396 S HN 1.081 nan 8.310 nan 0.000 0.531 397 G N 0.598 109.116 108.800 -0.469 0.000 2.453 397 G HA2 0.065 4.023 3.960 -0.003 0.000 0.665 397 G HA3 0.065 4.023 3.960 -0.003 0.000 0.665 397 G C -1.234 173.501 174.900 -0.276 0.000 1.411 397 G CA -1.083 43.894 45.100 -0.205 0.000 0.889 397 G HN 0.169 nan 8.290 nan 0.000 0.651 398 V N 3.541 123.422 119.914 -0.055 0.000 2.389 398 V HA 0.327 4.445 4.120 -0.003 0.000 0.264 398 V C 1.477 177.518 176.094 -0.088 0.000 1.049 398 V CA 0.098 62.375 62.300 -0.038 0.000 0.932 398 V CB 1.062 32.923 31.823 0.064 0.000 1.011 398 V HN 0.774 nan 8.190 nan 0.000 0.475 399 M N 4.070 123.530 119.600 -0.233 0.000 2.394 399 M HA 0.174 4.652 4.480 -0.003 0.000 0.266 399 M C -0.047 176.182 176.300 -0.119 0.000 1.098 399 M CA 1.030 56.067 55.300 -0.439 0.000 1.149 399 M CB 0.523 32.582 32.600 -0.902 0.000 1.369 399 M HN 0.432 nan 8.290 nan 0.000 0.450 400 V N 0.768 120.649 119.914 -0.055 0.000 2.623 400 V HA 0.236 4.354 4.120 -0.003 0.000 0.304 400 V C -0.071 176.035 176.094 0.021 0.000 1.054 400 V CA -1.116 61.192 62.300 0.013 0.000 0.882 400 V CB 1.889 33.735 31.823 0.038 0.000 1.002 400 V HN 0.375 nan 8.190 nan 0.000 0.424 401 S N 4.397 120.111 115.700 0.023 0.000 2.600 401 S HA 0.239 4.708 4.470 -0.003 0.000 0.265 401 S C 1.117 175.739 174.600 0.036 0.000 1.325 401 S CA -0.173 58.043 58.200 0.027 0.000 1.002 401 S CB 0.675 63.884 63.200 0.015 0.000 0.921 401 S HN 0.745 nan 8.310 nan 0.000 0.554 402 M N 0.632 120.254 119.600 0.037 0.000 2.337 402 M HA -0.009 4.469 4.480 -0.003 0.000 0.261 402 M C 1.632 177.955 176.300 0.038 0.000 1.067 402 M CA 1.685 57.008 55.300 0.039 0.000 1.074 402 M CB -0.838 31.782 32.600 0.034 0.000 1.395 402 M HN 0.791 nan 8.290 nan 0.000 0.431 403 K N 0.052 120.472 120.400 0.032 0.000 2.366 403 K HA 0.059 4.377 4.320 -0.003 0.000 0.198 403 K C -0.028 176.596 176.600 0.040 0.000 1.044 403 K CA 0.578 56.883 56.287 0.030 0.000 0.973 403 K CB 0.293 32.804 32.500 0.019 0.000 0.767 403 K HN 0.300 nan 8.250 nan 0.000 0.475 404 E N 0.463 120.691 120.200 0.047 0.000 2.221 404 E HA 0.244 4.593 4.350 -0.003 0.000 0.268 404 E C -2.631 174.026 176.600 0.093 0.000 0.933 404 E CA -2.547 53.889 56.400 0.059 0.000 0.809 404 E CB 1.338 31.066 29.700 0.046 0.000 1.190 404 E HN -0.048 nan 8.360 nan 0.000 0.406 405 P HA 0.082 nan 4.420 nan 0.000 0.267 405 P C -0.355 177.100 177.300 0.259 0.000 1.205 405 P CA -0.123 63.114 63.100 0.229 0.000 0.765 405 P CB 0.545 32.331 31.700 0.144 0.000 0.828 406 G N 2.618 111.618 108.800 0.335 0.000 2.990 406 G HA2 0.404 4.362 3.960 -0.003 0.000 0.300 406 G HA3 0.404 4.362 3.960 -0.003 0.000 0.300 406 G C -0.829 174.281 174.900 0.350 0.000 1.498 406 G CA -0.436 44.828 45.100 0.274 0.000 1.074 406 G HN 0.385 nan 8.290 nan 0.000 0.542 407 W N 0.968 122.335 121.300 0.111 0.000 3.349 407 W HA 0.495 5.153 4.660 -0.003 0.000 0.645 407 W C 0.196 176.922 176.519 0.345 0.000 2.564 407 W CA -0.572 56.878 57.345 0.176 0.000 1.006 407 W CB -0.495 29.009 29.460 0.074 0.000 2.966 407 W HN 0.289 nan 8.180 nan 0.000 0.601 408 Y N 1.822 122.371 120.300 0.415 0.000 2.480 408 Y HA 0.293 4.841 4.550 -0.003 0.000 0.338 408 Y C 0.771 176.861 175.900 0.317 0.000 1.220 408 Y CA -1.044 57.258 58.100 0.337 0.000 1.430 408 Y CB -0.243 38.444 38.460 0.378 0.000 1.311 408 Y HN -0.013 nan 8.280 nan 0.000 0.575 409 S N 2.671 118.582 115.700 0.352 0.000 2.632 409 S HA 0.929 5.398 4.470 -0.003 0.000 0.289 409 S C -1.206 173.542 174.600 0.246 0.000 1.115 409 S CA -0.859 57.450 58.200 0.182 0.000 0.889 409 S CB 2.354 65.599 63.200 0.076 0.000 1.116 409 S HN 0.466 nan 8.310 nan 0.000 0.486 410 F N -2.035 118.075 119.950 0.267 0.000 2.693 410 F HA 0.898 5.423 4.527 -0.003 0.000 0.309 410 F C -0.139 175.840 175.800 0.299 0.000 1.129 410 F CA -1.004 57.156 58.000 0.266 0.000 0.948 410 F CB 0.844 40.026 39.000 0.302 0.000 1.315 410 F HN 0.895 nan 8.300 nan 0.000 0.447 411 G N 0.380 109.427 108.800 0.411 0.000 2.471 411 G HA2 0.771 4.729 3.960 -0.003 0.000 0.332 411 G HA3 0.771 4.729 3.960 -0.003 0.000 0.332 411 G C -1.813 173.406 174.900 0.530 0.000 1.176 411 G CA -0.874 44.400 45.100 0.290 0.000 0.949 411 G HN 1.187 nan 8.290 nan 0.000 0.488 412 F N -1.977 118.116 119.950 0.238 0.000 2.773 412 F HA 0.731 5.256 4.527 -0.003 0.000 0.314 412 F C -1.134 174.756 175.800 0.151 0.000 1.160 412 F CA -1.406 56.737 58.000 0.238 0.000 0.920 412 F CB 1.281 40.486 39.000 0.342 0.000 1.323 412 F HN 0.463 nan 8.300 nan 0.000 0.457 413 E N 1.918 122.267 120.200 0.247 0.000 2.248 413 E HA 0.596 4.944 4.350 -0.003 0.000 0.267 413 E C -1.249 175.481 176.600 0.216 0.000 0.877 413 E CA -0.863 55.586 56.400 0.082 0.000 0.759 413 E CB 3.187 32.941 29.700 0.091 0.000 1.182 413 E HN 0.563 nan 8.360 nan 0.000 0.418 414 I N 2.514 123.152 120.570 0.114 0.000 2.385 414 I HA 0.212 4.381 4.170 -0.003 0.000 0.294 414 I C -0.073 176.085 176.117 0.067 0.000 0.988 414 I CA -0.989 60.395 61.300 0.140 0.000 1.265 414 I CB 0.784 38.850 38.000 0.112 0.000 1.388 414 I HN 0.103 nan 8.210 nan 0.000 0.480 415 K N 4.580 125.019 120.400 0.066 0.000 2.263 415 K HA 0.263 4.581 4.320 -0.003 0.000 0.282 415 K C -0.499 176.114 176.600 0.022 0.000 1.089 415 K CA -0.480 55.830 56.287 0.038 0.000 0.907 415 K CB 0.537 33.057 32.500 0.033 0.000 1.148 415 K HN 0.454 nan 8.250 nan 0.000 0.470 416 D N 1.662 122.067 120.400 0.009 0.000 2.447 416 D HA 0.091 4.730 4.640 -0.003 0.000 0.265 416 D C 1.030 177.332 176.300 0.003 0.000 1.250 416 D CA -0.289 53.712 54.000 0.001 0.000 1.046 416 D CB 0.951 41.745 40.800 -0.010 0.000 1.095 416 D HN 0.040 nan 8.370 nan 0.000 0.555 417 K N 0.375 120.775 120.400 0.000 0.000 2.032 417 K HA -0.124 4.194 4.320 -0.003 0.000 0.209 417 K C 1.337 177.938 176.600 0.002 0.000 1.048 417 K CA 1.529 57.817 56.287 0.001 0.000 0.927 417 K CB -0.137 32.362 32.500 -0.002 0.000 0.712 417 K HN 0.399 nan 8.250 nan 0.000 0.441 418 K N -0.851 119.549 120.400 0.000 0.000 2.438 418 K HA 0.103 4.421 4.320 -0.003 0.000 0.206 418 K C 0.298 176.899 176.600 0.001 0.000 1.081 418 K CA -0.067 56.220 56.287 0.000 0.000 1.053 418 K CB 0.827 33.326 32.500 -0.003 0.000 0.908 418 K HN 0.258 nan 8.250 nan 0.000 0.556 419 c N -1.228 117.373 118.600 0.001 0.000 3.318 419 c HA 0.560 5.129 4.570 -0.003 0.000 0.322 419 c C -1.729 172.362 174.090 0.001 0.000 1.398 419 c CA -1.374 54.956 56.329 0.002 0.000 1.339 419 c CB 1.402 43.911 42.510 -0.001 0.000 1.668 419 c HN 0.006 nan 8.230 nan 0.000 0.462 420 D N 0.850 121.252 120.400 0.002 0.000 2.168 420 D HA 0.572 5.210 4.640 -0.003 0.000 0.246 420 D C -0.623 175.657 176.300 -0.032 0.000 1.050 420 D CA -0.162 53.838 54.000 0.001 0.000 0.857 420 D CB 2.010 42.822 40.800 0.021 0.000 1.169 420 D HN 0.528 nan 8.370 nan 0.000 0.453 421 V N 4.559 124.435 119.914 -0.064 0.000 2.328 421 V HA 0.303 4.421 4.120 -0.003 0.000 0.278 421 V C -2.094 173.866 176.094 -0.223 0.000 1.021 421 V CA -1.521 60.691 62.300 -0.148 0.000 0.838 421 V CB 1.389 33.122 31.823 -0.150 0.000 0.999 421 V HN 0.398 nan 8.190 nan 0.000 0.447 422 P HA 0.357 nan 4.420 nan 0.000 0.280 422 P C -0.824 176.126 177.300 -0.584 0.000 1.244 422 P CA -0.134 62.780 63.100 -0.309 0.000 0.784 422 P CB 1.188 32.797 31.700 -0.152 0.000 0.913 423 c N 3.334 121.596 118.600 -0.565 0.000 3.090 423 c HA 0.613 5.181 4.570 -0.003 0.000 0.305 423 c C -0.025 173.881 174.090 -0.308 0.000 1.292 423 c CA -0.526 55.429 56.329 -0.624 0.000 1.482 423 c CB 1.640 43.433 42.510 -1.194 0.000 1.897 423 c HN 0.484 nan 8.230 nan 0.000 0.469 424 I N 1.431 122.007 120.570 0.010 0.000 2.498 424 I HA 0.611 4.780 4.170 -0.003 0.000 0.290 424 I C 0.398 176.517 176.117 0.003 0.000 1.032 424 I CA 0.088 61.398 61.300 0.016 0.000 1.073 424 I CB 1.916 39.945 38.000 0.048 0.000 1.251 424 I HN 0.862 nan 8.210 nan 0.000 0.426 425 G N 6.236 114.802 108.800 -0.390 0.000 2.417 425 G HA2 0.819 4.777 3.960 -0.003 0.000 0.334 425 G HA3 0.819 4.777 3.960 -0.003 0.000 0.334 425 G C -0.996 173.523 174.900 -0.635 0.000 1.150 425 G CA -0.465 44.328 45.100 -0.513 0.000 0.923 425 G HN 0.475 nan 8.290 nan 0.000 0.485 426 I N 0.624 121.136 120.570 -0.097 0.000 2.468 426 I HA 0.223 4.392 4.170 -0.003 0.000 0.285 426 I C -0.015 176.242 176.117 0.234 0.000 1.039 426 I CA -0.595 60.754 61.300 0.082 0.000 1.074 426 I CB 2.313 40.373 38.000 0.099 0.000 1.228 426 I HN 0.558 nan 8.210 nan 0.000 0.436 427 E N 7.697 128.106 120.200 0.348 0.000 2.324 427 E HA 0.278 4.627 4.350 -0.003 0.000 0.271 427 E C -0.991 175.714 176.600 0.174 0.000 1.028 427 E CA -0.199 56.379 56.400 0.297 0.000 0.890 427 E CB 0.739 30.654 29.700 0.357 0.000 1.004 427 E HN 0.533 nan 8.360 nan 0.000 0.431 428 M N 5.191 124.804 119.600 0.021 0.000 2.016 428 M HA 0.225 4.703 4.480 -0.003 0.000 0.315 428 M C -0.973 175.066 176.300 -0.435 0.000 0.930 428 M CA -0.779 54.469 55.300 -0.087 0.000 0.899 428 M CB 1.600 34.181 32.600 -0.030 0.000 1.401 428 M HN 0.231 nan 8.290 nan 0.000 0.386 429 V N 2.911 122.399 119.914 -0.710 0.000 2.686 429 V HA 0.075 4.194 4.120 -0.003 0.000 0.295 429 V C 0.364 175.905 176.094 -0.921 0.000 1.055 429 V CA -0.245 61.391 62.300 -1.108 0.000 1.050 429 V CB 0.470 31.040 31.823 -2.088 0.000 0.984 429 V HN 0.579 nan 8.190 nan 0.000 0.482 430 H N 3.089 121.814 119.070 -0.576 0.000 2.741 430 H HA 0.348 4.903 4.556 -0.003 0.000 0.282 430 H C -0.682 174.250 175.328 -0.659 0.000 1.122 430 H CA -0.580 55.166 56.048 -0.503 0.000 1.293 430 H CB 0.801 30.282 29.762 -0.468 0.000 1.415 430 H HN 0.599 nan 8.280 nan 0.000 0.472 431 D N 1.911 122.096 120.400 -0.359 0.000 2.440 431 D HA 0.263 4.902 4.640 -0.003 0.000 0.239 431 D C 0.830 177.051 176.300 -0.132 0.000 1.084 431 D CA -0.620 53.273 54.000 -0.180 0.000 0.843 431 D CB 1.047 41.877 40.800 0.049 0.000 1.097 431 D HN 0.687 nan 8.370 nan 0.000 0.531 432 G N 2.077 110.761 108.800 -0.194 0.000 3.774 432 G HA2 0.540 4.498 3.960 -0.003 0.000 0.287 432 G HA3 0.540 4.498 3.960 -0.003 0.000 0.287 432 G C 0.709 175.546 174.900 -0.105 0.000 1.030 432 G CA 0.102 45.097 45.100 -0.176 0.000 0.824 432 G HN 0.885 nan 8.290 nan 0.000 0.518 433 G N 0.390 109.159 108.800 -0.051 0.000 2.760 433 G HA2 -0.242 3.717 3.960 -0.003 0.000 0.246 433 G HA3 -0.242 3.717 3.960 -0.003 0.000 0.246 433 G C 0.647 175.498 174.900 -0.081 0.000 1.359 433 G CA 0.112 45.183 45.100 -0.048 0.000 0.861 433 G HN 0.359 nan 8.290 nan 0.000 0.541 434 K N 0.450 120.807 120.400 -0.072 0.000 2.280 434 K HA -0.094 4.224 4.320 -0.003 0.000 0.202 434 K C 2.466 179.050 176.600 -0.027 0.000 1.047 434 K CA 1.902 58.149 56.287 -0.067 0.000 0.942 434 K CB -0.259 32.210 32.500 -0.053 0.000 0.739 434 K HN 0.577 nan 8.250 nan 0.000 0.457 435 K N -0.809 119.578 120.400 -0.021 0.000 2.504 435 K HA 0.004 4.322 4.320 -0.003 0.000 0.195 435 K C 0.743 177.364 176.600 0.034 0.000 1.036 435 K CA 0.708 57.000 56.287 0.008 0.000 0.984 435 K CB 0.379 32.877 32.500 -0.002 0.000 0.788 435 K HN -0.089 nan 8.250 nan 0.000 0.488 436 T N -0.525 114.021 114.554 -0.013 0.000 2.696 436 T HA 0.313 4.661 4.350 -0.003 0.000 0.291 436 T C -1.350 173.289 174.700 -0.102 0.000 1.095 436 T CA -1.144 60.944 62.100 -0.020 0.000 1.026 436 T CB 0.445 69.198 68.868 -0.193 0.000 1.390 436 T HN 0.370 nan 8.240 nan 0.000 0.513 437 W N 1.389 122.473 121.300 -0.360 0.000 2.079 437 W HA 0.504 5.163 4.660 -0.003 0.000 0.354 437 W C -0.661 175.732 176.519 -0.211 0.000 1.302 437 W CA -0.281 56.755 57.345 -0.514 0.000 1.281 437 W CB -0.609 28.189 29.460 -1.104 0.000 1.165 437 W HN 0.788 nan 8.180 nan 0.000 0.603 438 H N 0.449 119.477 119.070 -0.071 0.000 2.840 438 H HA 0.398 4.952 4.556 -0.003 0.000 0.340 438 H C -0.870 174.459 175.328 0.001 0.000 1.004 438 H CA 0.023 55.965 56.048 -0.177 0.000 1.288 438 H CB 1.845 31.508 29.762 -0.167 0.000 1.607 438 H HN 0.568 nan 8.280 nan 0.000 0.522 439 S N 3.327 118.891 115.700 -0.227 0.000 2.815 439 S HA 0.897 5.365 4.470 -0.003 0.000 0.296 439 S C -1.729 172.758 174.600 -0.188 0.000 1.224 439 S CA -0.008 58.150 58.200 -0.069 0.000 0.938 439 S CB 0.573 63.817 63.200 0.073 0.000 1.285 439 S HN 1.107 nan 8.310 nan 0.000 0.549 440 A N 0.039 122.861 122.820 0.004 0.000 2.604 440 A HA 0.873 5.191 4.320 -0.003 0.000 0.295 440 A C -0.614 177.025 177.584 0.093 0.000 1.067 440 A CA -0.039 51.892 52.037 -0.176 0.000 0.683 440 A CB 0.775 19.663 19.000 -0.187 0.000 1.281 440 A HN 1.613 nan 8.150 nan 0.000 0.407 441 A N 0.224 123.043 122.820 -0.000 0.000 2.269 441 A HA 0.868 5.187 4.320 -0.003 0.000 0.319 441 A C 0.022 177.692 177.584 0.144 0.000 1.110 441 A CA -0.292 51.834 52.037 0.149 0.000 0.847 441 A CB 0.629 19.717 19.000 0.147 0.000 1.161 441 A HN 1.070 nan 8.150 nan 0.000 0.497 442 T N 1.113 115.785 114.554 0.196 0.000 2.840 442 T HA 0.615 4.963 4.350 -0.003 0.000 0.287 442 T C -0.280 174.512 174.700 0.153 0.000 0.991 442 T CA 0.069 62.297 62.100 0.213 0.000 0.964 442 T CB 1.338 70.348 68.868 0.237 0.000 0.954 442 T HN 1.082 nan 8.240 nan 0.000 0.438 443 A N 3.529 126.451 122.820 0.171 0.000 2.305 443 A HA 0.834 5.153 4.320 -0.003 0.000 0.322 443 A C -0.594 177.115 177.584 0.209 0.000 1.187 443 A CA -0.598 51.548 52.037 0.182 0.000 0.825 443 A CB 0.148 19.293 19.000 0.241 0.000 1.164 443 A HN 0.764 nan 8.150 nan 0.000 0.498 444 I N 1.889 122.557 120.570 0.164 0.000 2.436 444 I HA 0.413 4.581 4.170 -0.003 0.000 0.289 444 I C -1.199 174.959 176.117 0.067 0.000 1.010 444 I CA -0.032 61.385 61.300 0.194 0.000 1.098 444 I CB 1.513 39.630 38.000 0.194 0.000 1.266 444 I HN 0.567 nan 8.210 nan 0.000 0.434 445 Y N 4.295 124.638 120.300 0.071 0.000 2.409 445 Y HA 0.693 5.241 4.550 -0.003 0.000 0.343 445 Y C -0.236 175.601 175.900 -0.106 0.000 0.973 445 Y CA -0.634 57.501 58.100 0.057 0.000 1.064 445 Y CB 2.021 40.586 38.460 0.175 0.000 1.207 445 Y HN 0.504 nan 8.280 nan 0.000 0.452 446 c N 2.802 121.229 118.600 -0.287 0.000 2.994 446 c HA 0.451 5.020 4.570 -0.003 0.000 0.304 446 c C -0.475 172.908 174.090 -1.179 0.000 1.273 446 c CA -1.306 54.535 56.329 -0.813 0.000 1.537 446 c CB 1.799 44.015 42.510 -0.490 0.000 2.001 446 c HN 0.786 nan 8.230 nan 0.000 0.471 447 L N 2.730 122.942 121.223 -1.685 0.000 2.584 447 L HA 0.378 4.716 4.340 -0.003 0.000 0.272 447 L C -0.210 176.364 176.870 -0.494 0.000 1.195 447 L CA 1.335 55.535 54.840 -1.066 0.000 0.920 447 L CB -0.206 41.408 42.059 -0.742 0.000 1.173 447 L HN 0.733 nan 8.230 nan 0.000 0.489 448 M N 5.283 124.715 119.600 -0.281 0.000 2.272 448 M HA 0.445 4.923 4.480 -0.003 0.000 0.240 448 M C 0.173 176.431 176.300 -0.071 0.000 0.991 448 M CA 0.218 55.421 55.300 -0.162 0.000 1.008 448 M CB 1.123 33.628 32.600 -0.158 0.000 2.221 448 M HN 0.877 nan 8.290 nan 0.000 0.469 449 G N 2.609 111.382 108.800 -0.045 0.000 2.569 449 G HA2 -0.227 3.732 3.960 -0.003 0.000 0.259 449 G HA3 -0.227 3.732 3.960 -0.003 0.000 0.259 449 G C -0.508 174.406 174.900 0.024 0.000 1.263 449 G CA 0.047 45.141 45.100 -0.010 0.000 0.928 449 G HN 1.193 nan 8.290 nan 0.000 0.572 450 S N -1.710 114.011 115.700 0.036 0.000 2.851 450 S HA 1.023 5.492 4.470 -0.003 0.000 0.317 450 S C 0.964 175.602 174.600 0.063 0.000 1.144 450 S CA 0.622 58.860 58.200 0.063 0.000 0.862 450 S CB 1.459 64.689 63.200 0.050 0.000 1.259 450 S HN 3.072 nan 8.310 nan 0.000 0.564 451 G N 0.514 109.358 108.800 0.073 0.000 2.481 451 G HA2 0.036 3.994 3.960 -0.003 0.000 0.230 451 G HA3 0.036 3.994 3.960 -0.003 0.000 0.230 451 G C -0.864 174.092 174.900 0.093 0.000 1.210 451 G CA 0.048 45.188 45.100 0.066 0.000 0.936 451 G HN 1.476 nan 8.290 nan 0.000 0.583 452 Q N -0.959 118.894 119.800 0.088 0.000 2.458 452 Q HA 0.779 5.117 4.340 -0.003 0.000 0.282 452 Q C -0.143 175.928 176.000 0.118 0.000 1.106 452 Q CA -1.096 54.774 55.803 0.113 0.000 0.814 452 Q CB 2.524 31.321 28.738 0.099 0.000 1.425 452 Q HN 1.166 nan 8.270 nan 0.000 0.437 453 L N 1.783 123.093 121.223 0.145 0.000 2.499 453 L HA -0.068 4.271 4.340 -0.003 0.000 0.273 453 L C -0.267 176.700 176.870 0.162 0.000 1.195 453 L CA -0.121 54.821 54.840 0.171 0.000 0.882 453 L CB 0.412 42.578 42.059 0.179 0.000 1.133 453 L HN 0.747 nan 8.230 nan 0.000 0.483 454 L N 5.462 126.790 121.223 0.174 0.000 2.425 454 L HA 0.307 4.645 4.340 -0.003 0.000 0.215 454 L C -0.346 176.700 176.870 0.293 0.000 1.065 454 L CA 0.687 55.616 54.840 0.148 0.000 0.842 454 L CB -0.151 41.926 42.059 0.031 0.000 1.033 454 L HN 0.586 nan 8.230 nan 0.000 0.474 455 W N 0.022 121.405 121.300 0.139 0.000 3.118 455 W HA 0.330 4.988 4.660 -0.003 0.000 0.328 455 W C -0.753 175.898 176.519 0.220 0.000 1.239 455 W CA -1.625 55.800 57.345 0.133 0.000 1.176 455 W CB 1.090 30.602 29.460 0.087 0.000 1.433 455 W HN 0.011 nan 8.180 nan 0.000 0.562 456 D N 0.265 120.809 120.400 0.240 0.000 2.478 456 D HA 0.568 5.206 4.640 -0.003 0.000 0.263 456 D C -0.860 175.476 176.300 0.060 0.000 1.153 456 D CA -0.257 53.836 54.000 0.154 0.000 1.038 456 D CB 1.622 42.437 40.800 0.026 0.000 1.120 456 D HN 0.085 nan 8.370 nan 0.000 0.564 457 T N -0.088 114.528 114.554 0.103 0.000 2.824 457 T HA 0.478 4.827 4.350 -0.003 0.000 0.282 457 T C -0.145 174.561 174.700 0.011 0.000 0.993 457 T CA -0.744 61.397 62.100 0.069 0.000 0.967 457 T CB 1.366 70.352 68.868 0.196 0.000 0.960 457 T HN 0.454 nan 8.240 nan 0.000 0.441 458 V N 0.871 120.765 119.914 -0.033 0.000 2.667 458 V HA 0.670 4.788 4.120 -0.003 0.000 0.308 458 V C 1.265 177.370 176.094 0.018 0.000 1.048 458 V CA -0.569 61.720 62.300 -0.018 0.000 0.928 458 V CB 1.238 33.026 31.823 -0.059 0.000 1.004 458 V HN 0.949 nan 8.190 nan 0.000 0.444 459 T N -0.847 113.741 114.554 0.055 0.000 3.023 459 T HA 0.208 4.556 4.350 -0.003 0.000 0.266 459 T C 1.667 176.402 174.700 0.059 0.000 1.093 459 T CA 1.363 63.524 62.100 0.102 0.000 1.129 459 T CB -0.387 68.630 68.868 0.248 0.000 0.899 459 T HN 2.490 nan 8.240 nan 0.000 0.491 460 G N 0.628 109.444 108.800 0.026 0.000 2.168 460 G HA2 -0.226 3.732 3.960 -0.003 0.000 0.263 460 G HA3 -0.226 3.732 3.960 -0.003 0.000 0.263 460 G C 0.086 174.977 174.900 -0.016 0.000 0.977 460 G CA 0.196 45.290 45.100 -0.011 0.000 0.659 460 G HN 0.768 nan 8.290 nan 0.000 0.533 461 V N 1.109 121.032 119.914 0.014 0.000 2.439 461 V HA 0.499 4.618 4.120 -0.003 0.000 0.282 461 V C -0.011 176.080 176.094 -0.005 0.000 1.039 461 V CA -0.546 61.735 62.300 -0.033 0.000 0.913 461 V CB 1.856 33.583 31.823 -0.160 0.000 0.983 461 V HN 0.333 nan 8.190 nan 0.000 0.460 462 D N 4.684 125.084 120.400 0.001 0.000 2.373 462 D HA 0.290 4.928 4.640 -0.003 0.000 0.227 462 D C 0.849 177.182 176.300 0.054 0.000 1.091 462 D CA -0.344 53.667 54.000 0.018 0.000 0.840 462 D CB 1.458 42.268 40.800 0.017 0.000 1.060 462 D HN 0.482 nan 8.370 nan 0.000 0.502 463 M N 2.503 122.121 119.600 0.031 0.000 2.539 463 M HA -0.079 4.399 4.480 -0.003 0.000 0.261 463 M C 1.682 178.054 176.300 0.120 0.000 1.069 463 M CA 0.588 55.927 55.300 0.064 0.000 1.081 463 M CB 0.112 32.566 32.600 -0.243 0.000 1.412 463 M HN 0.458 nan 8.290 nan 0.000 0.482 464 A N 0.350 123.217 122.820 0.077 0.000 2.119 464 A HA 0.171 4.490 4.320 -0.003 0.000 0.216 464 A C 1.190 178.840 177.584 0.110 0.000 1.152 464 A CA 0.341 52.429 52.037 0.084 0.000 0.708 464 A CB -0.173 18.855 19.000 0.045 0.000 0.805 464 A HN 0.349 nan 8.150 nan 0.000 0.460 465 L N 0.000 121.289 121.223 0.110 0.000 2.949 465 L HA 0.000 4.338 4.340 -0.003 0.000 0.249 465 L CA 0.000 54.888 54.840 0.080 0.000 0.813 465 L CB 0.000 42.087 42.059 0.047 0.000 0.961 465 L HN 0.000 nan 8.230 nan 0.000 0.502