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 2i5y_1_P DATA FIRST_RESID 82 DATA SEQUENCE SEVKLENVTE NFNMWKNNMV EQMHEDIISL WDQSLKPcVK LTPLcVGAXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXGScNTSVI TQAcPKVSFE PIPIHYcAPA GFAILKcNDK DATA SEQUENCE KFNGTGPcTN VSTVQcTHGI RPVVSTQLLL NGSLAEEEIV IRSENFTNNA DATA SEQUENCE KTIIVQLNES VVINcTGAXX XXXXXXXXXX XXXXXXXXXX XXXXXXXGHc DATA SEQUENCE NLSKTQWENT LEQIAIKLKE QFGNNKTIIF NPSSGGDPEI VTHSFNcGGE DATA SEQUENCE FFYcNSTQLF TWXXXXXXXX XXXXXXXXXX RNITLPcRIK QIINMWQEVG DATA SEQUENCE KAMYAPPIRG QIRcSSNITG LLLTRDGGKD TNGTEIFRPG GGDMRDNWRS DATA SEQUENCE ELYKYKVVKI E 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 82 S HA 0.000 nan 4.470 nan 0.000 0.327 82 S C 0.000 174.600 174.600 -0.000 0.000 1.055 82 S CA 0.000 58.200 58.200 -0.000 0.000 1.107 82 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 83 E N 0.656 120.856 120.200 0.000 0.000 2.122 83 E HA 0.046 4.396 4.350 -0.001 0.000 0.190 83 E C 0.829 177.429 176.600 0.000 0.000 0.977 83 E CA 1.047 57.447 56.400 0.000 0.000 0.820 83 E CB -0.228 29.473 29.700 0.000 0.000 0.770 83 E HN 0.634 nan 8.360 nan 0.000 0.462 84 V N 0.369 120.283 119.914 0.000 0.000 2.953 84 V HA -0.074 4.046 4.120 -0.001 0.000 0.304 84 V C 0.032 176.126 176.094 0.001 0.000 1.138 84 V CA -0.056 62.244 62.300 0.000 0.000 1.266 84 V CB 0.334 32.157 31.823 -0.000 0.000 0.923 84 V HN 0.007 nan 8.190 nan 0.000 0.505 85 K N 3.280 123.680 120.400 0.001 0.000 2.324 85 K HA 0.637 4.956 4.320 -0.001 0.000 0.253 85 K C -0.845 175.756 176.600 0.001 0.000 0.932 85 K CA -1.004 55.284 56.287 0.001 0.000 0.799 85 K CB 2.092 34.593 32.500 0.002 0.000 1.154 85 K HN 0.696 nan 8.250 nan 0.000 0.425 86 L N 2.306 123.530 121.223 0.001 0.000 2.380 86 L HA 0.229 4.569 4.340 -0.001 0.000 0.273 86 L C -0.339 176.532 176.870 0.002 0.000 1.138 86 L CA 0.820 55.660 54.840 0.001 0.000 0.832 86 L CB 0.398 42.458 42.059 0.001 0.000 1.124 86 L HN 0.751 nan 8.230 nan 0.000 0.454 87 E N 3.576 123.777 120.200 0.002 0.000 2.343 87 E HA 0.305 4.654 4.350 -0.001 0.000 0.278 87 E C -1.272 175.331 176.600 0.004 0.000 0.910 87 E CA -0.870 55.532 56.400 0.003 0.000 0.757 87 E CB 1.238 30.941 29.700 0.004 0.000 1.218 87 E HN 0.705 nan 8.360 nan 0.000 0.435 88 N N 1.475 120.178 118.700 0.005 0.000 2.508 88 N HA 0.118 4.857 4.740 -0.001 0.000 0.264 88 N C -0.513 175.002 175.510 0.009 0.000 1.216 88 N CA -0.057 52.996 53.050 0.006 0.000 0.943 88 N CB 1.376 39.866 38.487 0.004 0.000 1.113 88 N HN 0.207 nan 8.380 nan 0.000 0.447 89 V N 1.594 121.515 119.914 0.010 0.000 2.439 89 V HA 0.032 4.152 4.120 -0.001 0.000 0.271 89 V C 1.120 177.226 176.094 0.020 0.000 1.040 89 V CA -0.035 62.272 62.300 0.012 0.000 1.002 89 V CB 0.797 32.625 31.823 0.009 0.000 1.000 89 V HN 0.604 nan 8.190 nan 0.000 0.477 90 T N 4.335 118.901 114.554 0.021 0.000 2.922 90 T HA 0.574 4.923 4.350 -0.001 0.000 0.285 90 T C -0.555 174.162 174.700 0.029 0.000 1.005 90 T CA -0.278 61.843 62.100 0.035 0.000 1.061 90 T CB 1.354 70.243 68.868 0.034 0.000 1.007 90 T HN 0.845 nan 8.240 nan 0.000 0.502 91 E N 1.879 122.113 120.200 0.056 0.000 2.390 91 E HA 0.457 4.807 4.350 -0.001 0.000 0.280 91 E C -1.553 175.059 176.600 0.020 0.000 0.992 91 E CA -0.627 55.755 56.400 -0.031 0.000 0.790 91 E CB 1.442 31.054 29.700 -0.147 0.000 1.248 91 E HN 0.657 nan 8.360 nan 0.000 0.447 92 N N 0.796 119.438 118.700 -0.097 0.000 2.472 92 N HA 0.700 5.440 4.740 -0.001 0.000 0.289 92 N C -1.324 174.103 175.510 -0.138 0.000 1.156 92 N CA -0.190 52.900 53.050 0.067 0.000 0.940 92 N CB 0.656 39.185 38.487 0.071 0.000 1.200 92 N HN 0.241 nan 8.380 nan 0.000 0.511 93 F N -0.250 119.807 119.950 0.178 0.000 2.650 93 F HA 0.523 5.050 4.527 -0.001 0.000 0.320 93 F C -0.051 175.851 175.800 0.171 0.000 1.091 93 F CA -0.850 57.267 58.000 0.194 0.000 0.962 93 F CB 1.571 40.766 39.000 0.326 0.000 1.363 93 F HN 0.267 nan 8.300 nan 0.000 0.482 94 N N 1.827 120.718 118.700 0.319 0.000 2.969 94 N HA 0.103 4.843 4.740 -0.001 0.000 0.230 94 N C 0.289 175.845 175.510 0.076 0.000 1.397 94 N CA -0.092 53.077 53.050 0.199 0.000 0.762 94 N CB 0.897 39.498 38.487 0.190 0.000 1.495 94 N HN 0.823 nan 8.380 nan 0.000 0.583 95 M N -0.069 119.463 119.600 -0.113 0.000 2.260 95 M HA -0.011 4.468 4.480 -0.001 0.000 0.261 95 M C 0.521 176.564 176.300 -0.428 0.000 1.066 95 M CA 1.472 56.583 55.300 -0.316 0.000 1.082 95 M CB -0.391 31.878 32.600 -0.553 0.000 1.388 95 M HN 0.335 nan 8.290 nan 0.000 0.419 96 W N 1.642 122.978 121.300 0.060 0.000 2.678 96 W HA 0.130 4.790 4.660 -0.001 0.000 0.256 96 W C 0.489 177.028 176.519 0.033 0.000 1.280 96 W CA -0.111 57.250 57.345 0.027 0.000 1.345 96 W CB 0.143 29.600 29.460 -0.004 0.000 1.118 96 W HN -0.009 nan 8.180 nan 0.000 0.629 97 K N 1.306 121.812 120.400 0.176 0.000 2.762 97 K HA 0.188 4.508 4.320 -0.001 0.000 0.180 97 K C -1.018 175.629 176.600 0.079 0.000 1.067 97 K CA -0.123 56.238 56.287 0.123 0.000 0.973 97 K CB 0.238 32.812 32.500 0.123 0.000 1.290 97 K HN -0.119 nan 8.250 nan 0.000 0.604 98 N N 1.519 120.255 118.700 0.060 0.000 2.504 98 N HA 0.151 4.890 4.740 -0.001 0.000 0.280 98 N C 0.048 175.573 175.510 0.025 0.000 1.052 98 N CA -0.218 52.859 53.050 0.044 0.000 0.887 98 N CB 1.096 39.612 38.487 0.049 0.000 1.323 98 N HN 0.107 nan 8.380 nan 0.000 0.509 99 N N 2.847 121.550 118.700 0.005 0.000 2.364 99 N HA -0.046 4.694 4.740 -0.001 0.000 0.183 99 N C 1.562 177.042 175.510 -0.051 0.000 1.022 99 N CA 1.233 54.273 53.050 -0.016 0.000 0.883 99 N CB 0.066 38.533 38.487 -0.035 0.000 0.965 99 N HN 0.584 nan 8.380 nan 0.000 0.438 100 M N -0.241 119.315 119.600 -0.075 0.000 2.159 100 M HA -0.106 4.373 4.480 -0.001 0.000 0.263 100 M C 1.673 177.880 176.300 -0.154 0.000 1.063 100 M CA 0.973 56.164 55.300 -0.182 0.000 1.110 100 M CB -0.168 32.330 32.600 -0.170 0.000 1.374 100 M HN 0.008 nan 8.290 nan 0.000 0.411 101 V N 0.320 120.224 119.914 -0.016 0.000 2.295 101 V HA -0.236 3.884 4.120 -0.001 0.000 0.246 101 V C 2.365 178.549 176.094 0.150 0.000 1.049 101 V CA 1.704 64.064 62.300 0.100 0.000 1.024 101 V CB -0.678 31.217 31.823 0.120 0.000 0.648 101 V HN 0.414 nan 8.190 nan 0.000 0.447 102 E N -0.161 120.095 120.200 0.093 0.000 2.051 102 E HA -0.265 4.085 4.350 -0.001 0.000 0.192 102 E C 2.167 178.845 176.600 0.129 0.000 0.991 102 E CA 1.505 57.984 56.400 0.131 0.000 0.799 102 E CB -0.409 29.335 29.700 0.074 0.000 0.748 102 E HN 0.611 nan 8.360 nan 0.000 0.449 103 Q N 0.744 120.550 119.800 0.010 0.000 2.061 103 Q HA -0.116 4.224 4.340 -0.001 0.000 0.204 103 Q C 2.154 178.140 176.000 -0.023 0.000 0.984 103 Q CA 1.845 57.625 55.803 -0.039 0.000 0.846 103 Q CB -0.392 28.244 28.738 -0.169 0.000 0.902 103 Q HN 0.333 nan 8.270 nan 0.000 0.421 104 M N -1.214 118.308 119.600 -0.131 0.000 2.229 104 M HA -0.193 4.287 4.480 -0.001 0.000 0.264 104 M C 1.735 177.988 176.300 -0.078 0.000 1.063 104 M CA 1.947 57.187 55.300 -0.101 0.000 1.114 104 M CB -0.178 32.278 32.600 -0.239 0.000 1.387 104 M HN 0.423 nan 8.290 nan 0.000 0.420 105 H N 0.313 119.415 119.070 0.053 0.000 2.326 105 H HA -0.121 4.435 4.556 -0.001 0.000 0.301 105 H C 1.997 177.468 175.328 0.239 0.000 1.081 105 H CA 2.269 58.514 56.048 0.330 0.000 1.334 105 H CB -0.074 29.961 29.762 0.455 0.000 1.385 105 H HN 0.472 nan 8.280 nan 0.000 0.504 106 E N -0.105 120.199 120.200 0.174 0.000 2.204 106 E HA -0.168 4.181 4.350 -0.001 0.000 0.194 106 E C 1.125 177.758 176.600 0.055 0.000 0.989 106 E CA 1.241 57.689 56.400 0.080 0.000 0.824 106 E CB 0.073 29.828 29.700 0.092 0.000 0.756 106 E HN 0.541 nan 8.360 nan 0.000 0.477 107 D N 0.605 121.047 120.400 0.071 0.000 2.103 107 D HA -0.117 4.522 4.640 -0.001 0.000 0.199 107 D C 2.016 178.356 176.300 0.067 0.000 0.978 107 D CA 0.658 54.703 54.000 0.075 0.000 0.829 107 D CB -0.143 40.735 40.800 0.130 0.000 0.981 107 D HN 0.225 nan 8.370 nan 0.000 0.464 108 I N 1.084 121.670 120.570 0.027 0.000 2.286 108 I HA -0.198 3.971 4.170 -0.001 0.000 0.248 108 I C 2.455 178.718 176.117 0.243 0.000 1.115 108 I CA 0.770 62.130 61.300 0.100 0.000 1.392 108 I CB -0.837 37.133 38.000 -0.051 0.000 1.065 108 I HN 0.067 nan 8.210 nan 0.000 0.418 109 I N 0.617 121.269 120.570 0.136 0.000 2.179 109 I HA -0.278 3.891 4.170 -0.001 0.000 0.242 109 I C 2.570 178.744 176.117 0.096 0.000 1.088 109 I CA 1.307 62.606 61.300 -0.002 0.000 1.357 109 I CB -0.309 37.584 38.000 -0.178 0.000 1.051 109 I HN 0.153 nan 8.210 nan 0.000 0.409 110 S N 1.004 116.757 115.700 0.090 0.000 2.368 110 S HA -0.106 4.364 4.470 -0.001 0.000 0.225 110 S C 2.017 176.703 174.600 0.144 0.000 1.030 110 S CA 1.136 59.391 58.200 0.093 0.000 0.999 110 S CB -0.405 62.834 63.200 0.065 0.000 0.844 110 S HN 0.341 nan 8.310 nan 0.000 0.459 111 L N -0.707 120.629 121.223 0.189 0.000 2.046 111 L HA -0.130 4.210 4.340 -0.001 0.000 0.208 111 L C 2.415 179.455 176.870 0.283 0.000 1.077 111 L CA 1.316 56.279 54.840 0.204 0.000 0.747 111 L CB -0.445 41.741 42.059 0.212 0.000 0.896 111 L HN 0.387 nan 8.230 nan 0.000 0.432 112 W N 0.439 121.811 121.300 0.120 0.000 2.379 112 W HA -0.194 4.465 4.660 -0.001 0.000 0.307 112 W C 2.437 179.021 176.519 0.108 0.000 1.200 112 W CA 1.225 58.664 57.345 0.157 0.000 1.297 112 W CB -0.683 28.936 29.460 0.265 0.000 1.140 112 W HN 0.190 nan 8.180 nan 0.000 0.507 113 D N 0.103 120.685 120.400 0.303 0.000 2.263 113 D HA -0.191 4.449 4.640 -0.001 0.000 0.208 113 D C 1.893 178.260 176.300 0.112 0.000 0.971 113 D CA 1.475 55.574 54.000 0.165 0.000 0.867 113 D CB -0.158 40.700 40.800 0.097 0.000 0.929 113 D HN 0.486 nan 8.370 nan 0.000 0.492 114 Q N -0.912 118.953 119.800 0.108 0.000 2.384 114 Q HA 0.079 4.419 4.340 -0.001 0.000 0.207 114 Q C 0.750 176.777 176.000 0.045 0.000 0.904 114 Q CA 0.717 56.558 55.803 0.063 0.000 0.933 114 Q CB 0.313 29.083 28.738 0.053 0.000 1.077 114 Q HN 0.152 nan 8.270 nan 0.000 0.522 115 S N -0.340 115.387 115.700 0.045 0.000 3.101 115 S HA 0.314 4.783 4.470 -0.001 0.000 0.252 115 S C -0.262 174.326 174.600 -0.019 0.000 0.920 115 S CA -0.652 57.549 58.200 0.002 0.000 1.158 115 S CB 0.382 63.565 63.200 -0.028 0.000 1.125 115 S HN 0.305 nan 8.310 nan 0.000 0.608 116 L N 1.591 122.839 121.223 0.042 0.000 2.363 116 L HA 0.395 4.735 4.340 -0.001 0.000 0.266 116 L C -1.448 175.562 176.870 0.233 0.000 1.494 116 L CA -0.145 54.742 54.840 0.078 0.000 0.704 116 L CB 0.678 42.672 42.059 -0.109 0.000 0.916 116 L HN 0.125 nan 8.230 nan 0.000 0.527 117 K N 1.866 122.356 120.400 0.151 0.000 2.249 117 K HA 0.477 4.797 4.320 -0.001 0.000 0.280 117 K C -2.501 174.114 176.600 0.024 0.000 1.033 117 K CA -1.587 54.761 56.287 0.102 0.000 0.946 117 K CB 0.697 33.222 32.500 0.042 0.000 1.005 117 K HN 0.105 nan 8.250 nan 0.000 0.469 118 P HA 0.087 nan 4.420 nan 0.000 0.278 118 P C 0.087 177.219 177.300 -0.280 0.000 1.238 118 P CA -0.453 62.304 63.100 -0.571 0.000 0.794 118 P CB 0.688 31.966 31.700 -0.703 0.000 0.955 119 c N 1.517 119.969 118.600 -0.248 0.000 2.419 119 c HA 0.032 4.602 4.570 -0.001 0.000 0.281 119 c C 0.987 175.006 174.090 -0.117 0.000 1.336 119 c CA 0.472 56.728 56.329 -0.122 0.000 1.770 119 c CB -0.663 41.800 42.510 -0.078 0.000 1.929 119 c HN 0.334 nan 8.230 nan 0.000 0.509 120 V N 0.188 120.005 119.914 -0.161 0.000 2.817 120 V HA 0.367 4.486 4.120 -0.001 0.000 0.303 120 V C -0.720 175.287 176.094 -0.145 0.000 1.151 120 V CA -0.745 61.484 62.300 -0.119 0.000 0.929 120 V CB 2.006 33.776 31.823 -0.088 0.000 1.030 120 V HN 0.239 nan 8.190 nan 0.000 0.427 121 K N 4.705 125.040 120.400 -0.108 0.000 2.502 121 K HA 0.705 5.024 4.320 -0.001 0.000 0.254 121 K C -1.660 174.901 176.600 -0.066 0.000 0.947 121 K CA -0.597 55.631 56.287 -0.098 0.000 0.834 121 K CB 1.395 33.840 32.500 -0.091 0.000 1.112 121 K HN 0.659 nan 8.250 nan 0.000 0.427 122 L N 4.446 125.635 121.223 -0.057 0.000 2.287 122 L HA 0.456 4.796 4.340 -0.001 0.000 0.287 122 L C -0.215 176.634 176.870 -0.034 0.000 1.022 122 L CA -0.589 54.227 54.840 -0.041 0.000 0.814 122 L CB 1.663 43.700 42.059 -0.036 0.000 1.217 122 L HN 0.771 nan 8.230 nan 0.000 0.420 123 T N 0.527 115.063 114.554 -0.029 0.000 2.906 123 T HA 0.566 4.916 4.350 -0.001 0.000 0.295 123 T C -2.900 171.789 174.700 -0.018 0.000 1.061 123 T CA -2.421 59.664 62.100 -0.025 0.000 1.000 123 T CB 2.095 70.946 68.868 -0.028 0.000 1.103 123 T HN 0.116 nan 8.240 nan 0.000 0.486 124 P HA 0.398 nan 4.420 nan 0.000 0.279 124 P C -1.017 176.278 177.300 -0.009 0.000 1.318 124 P CA -0.558 62.536 63.100 -0.010 0.000 0.819 124 P CB 0.256 31.952 31.700 -0.007 0.000 0.927 125 L N 5.996 127.213 121.223 -0.009 0.000 2.289 125 L HA 0.517 4.856 4.340 -0.001 0.000 0.285 125 L C -0.948 175.919 176.870 -0.006 0.000 1.049 125 L CA -0.161 54.675 54.840 -0.008 0.000 0.804 125 L CB 0.537 42.591 42.059 -0.009 0.000 1.195 125 L HN 0.406 nan 8.230 nan 0.000 0.428 126 c N 4.004 122.601 118.600 -0.004 0.000 2.712 126 c HA 0.760 5.330 4.570 -0.001 0.000 0.308 126 c C 0.124 174.213 174.090 -0.002 0.000 1.201 126 c CA -1.042 55.285 56.329 -0.003 0.000 1.554 126 c CB 1.494 44.002 42.510 -0.002 0.000 2.117 126 c HN 0.783 nan 8.230 nan 0.000 0.480 127 V N 0.577 120.490 119.914 -0.002 0.000 3.109 127 V HA 0.828 4.948 4.120 -0.001 0.000 0.317 127 V C 0.972 177.066 176.094 -0.000 0.000 1.074 127 V CA 0.140 62.439 62.300 -0.001 0.000 1.033 127 V CB 0.847 32.669 31.823 -0.002 0.000 1.111 127 V HN 1.111 nan 8.190 nan 0.000 0.458 128 G N 0.227 109.027 108.800 0.000 0.000 3.186 128 G HA2 0.471 4.431 3.960 -0.001 0.000 0.214 128 G HA3 0.471 4.431 3.960 -0.001 0.000 0.214 128 G C 0.290 175.191 174.900 0.000 0.000 1.222 128 G CA 0.576 45.676 45.100 0.001 0.000 0.921 128 G HN 1.411 nan 8.290 nan 0.000 0.504 195 S N 0.773 116.472 115.700 -0.002 0.000 2.466 195 S HA 0.623 5.093 4.470 -0.001 0.000 0.313 195 S C 0.594 175.192 174.600 -0.003 0.000 1.078 195 S CA -0.635 57.563 58.200 -0.002 0.000 1.115 195 S CB 0.340 63.538 63.200 -0.002 0.000 1.006 195 S HN 0.314 nan 8.310 nan 0.000 0.487 196 c N 3.886 122.484 118.600 -0.003 0.000 2.644 196 c HA 0.610 5.179 4.570 -0.001 0.000 0.330 196 c C 1.312 175.399 174.090 -0.005 0.000 1.606 196 c CA -0.391 55.936 56.329 -0.004 0.000 2.115 196 c CB 0.007 42.515 42.510 -0.004 0.000 1.990 196 c HN 1.017 nan 8.230 nan 0.000 0.581 197 N N -1.991 116.706 118.700 -0.006 0.000 3.082 197 N HA 0.412 5.151 4.740 -0.001 0.000 0.226 197 N C -1.637 173.868 175.510 -0.009 0.000 1.592 197 N CA -0.202 52.843 53.050 -0.007 0.000 1.064 197 N CB 0.702 39.184 38.487 -0.007 0.000 2.854 197 N HN 0.678 nan 8.380 nan 0.000 0.393 198 T N -0.252 114.296 114.554 -0.011 0.000 4.054 198 T HA 0.271 4.620 4.350 -0.001 0.000 0.353 198 T C -1.540 173.150 174.700 -0.015 0.000 0.979 198 T CA -0.572 61.520 62.100 -0.013 0.000 1.047 198 T CB 1.093 69.953 68.868 -0.014 0.000 1.121 198 T HN 0.295 nan 8.240 nan 0.000 0.469 199 S N 2.749 118.439 115.700 -0.017 0.000 2.499 199 S HA 0.568 5.038 4.470 -0.001 0.000 0.275 199 S C -0.014 174.572 174.600 -0.024 0.000 1.257 199 S CA -0.365 57.824 58.200 -0.019 0.000 1.050 199 S CB 0.142 63.331 63.200 -0.019 0.000 0.937 199 S HN 0.502 nan 8.310 nan 0.000 0.490 200 V N 7.494 127.393 119.914 -0.024 0.000 2.378 200 V HA 0.507 4.627 4.120 -0.001 0.000 0.288 200 V C -0.223 175.853 176.094 -0.030 0.000 1.016 200 V CA -0.585 61.698 62.300 -0.029 0.000 0.840 200 V CB 1.192 32.999 31.823 -0.026 0.000 0.994 200 V HN 0.823 nan 8.190 nan 0.000 0.431 201 I N 3.858 124.406 120.570 -0.038 0.000 2.406 201 I HA 0.519 4.689 4.170 -0.001 0.000 0.290 201 I C -0.169 175.920 176.117 -0.046 0.000 0.999 201 I CA -0.157 61.120 61.300 -0.038 0.000 1.124 201 I CB 2.318 40.295 38.000 -0.038 0.000 1.289 201 I HN 0.510 nan 8.210 nan 0.000 0.441 202 T N 6.184 120.715 114.554 -0.039 0.000 2.812 202 T HA 0.538 4.887 4.350 -0.001 0.000 0.282 202 T C -0.750 173.930 174.700 -0.034 0.000 0.990 202 T CA -0.754 61.322 62.100 -0.041 0.000 0.960 202 T CB 1.559 70.407 68.868 -0.034 0.000 0.948 202 T HN 0.676 nan 8.240 nan 0.000 0.438 203 Q N 1.183 120.960 119.800 -0.037 0.000 2.590 203 Q HA 0.769 5.109 4.340 -0.001 0.000 0.295 203 Q C -1.153 174.833 176.000 -0.023 0.000 0.973 203 Q CA -1.497 54.291 55.803 -0.025 0.000 0.768 203 Q CB 1.575 30.299 28.738 -0.022 0.000 1.479 203 Q HN 0.656 nan 8.270 nan 0.000 0.419 204 A N 0.516 123.329 122.820 -0.012 0.000 2.540 204 A HA 0.325 4.645 4.320 -0.001 0.000 0.239 204 A C 0.480 178.062 177.584 -0.003 0.000 1.061 204 A CA 0.171 52.204 52.037 -0.006 0.000 0.758 204 A CB -0.567 18.432 19.000 -0.002 0.000 0.991 204 A HN 0.948 nan 8.150 nan 0.000 0.502 205 c N 1.134 119.735 118.600 0.002 0.000 3.276 205 c HA 0.518 5.088 4.570 -0.001 0.000 0.226 205 c C -2.566 171.543 174.090 0.032 0.000 1.502 205 c CA -2.252 54.088 56.329 0.018 0.000 1.488 205 c CB -1.006 41.508 42.510 0.006 0.000 2.014 205 c HN 0.657 nan 8.230 nan 0.000 0.492 206 P HA 0.074 nan 4.420 nan 0.000 0.257 206 P C -0.079 177.235 177.300 0.022 0.000 1.189 206 P CA 0.843 63.954 63.100 0.018 0.000 0.780 206 P CB 0.447 32.153 31.700 0.010 0.000 0.772 207 K N 4.386 124.800 120.400 0.023 0.000 2.250 207 K HA 0.333 4.652 4.320 -0.001 0.000 0.285 207 K C -0.794 175.806 176.600 -0.000 0.000 1.097 207 K CA -0.464 55.835 56.287 0.020 0.000 0.913 207 K CB -0.113 32.404 32.500 0.027 0.000 1.179 207 K HN 0.190 nan 8.250 nan 0.000 0.462 208 V N 3.307 123.213 119.914 -0.015 0.000 2.881 208 V HA 0.482 4.602 4.120 -0.001 0.000 0.316 208 V C -0.560 175.512 176.094 -0.036 0.000 1.070 208 V CA -0.668 61.618 62.300 -0.022 0.000 0.976 208 V CB 2.127 33.935 31.823 -0.025 0.000 1.038 208 V HN 0.890 nan 8.190 nan 0.000 0.446 209 S N 3.723 119.405 115.700 -0.030 0.000 2.560 209 S HA 0.546 5.016 4.470 -0.001 0.000 0.284 209 S C -0.350 174.220 174.600 -0.050 0.000 1.327 209 S CA 0.560 58.740 58.200 -0.033 0.000 1.055 209 S CB 0.387 63.573 63.200 -0.022 0.000 0.868 209 S HN 1.231 nan 8.310 nan 0.000 0.506 210 F N 1.283 121.196 119.950 -0.061 0.000 2.499 210 F HA 0.622 5.149 4.527 -0.001 0.000 0.333 210 F C -0.081 175.683 175.800 -0.059 0.000 1.138 210 F CA -1.142 56.810 58.000 -0.080 0.000 0.945 210 F CB 0.365 39.285 39.000 -0.134 0.000 1.181 210 F HN 0.748 nan 8.300 nan 0.000 0.435 211 E N 2.925 123.095 120.200 -0.050 0.000 2.212 211 E HA 0.527 4.877 4.350 -0.001 0.000 0.270 211 E C -2.605 173.972 176.600 -0.038 0.000 0.956 211 E CA -1.774 54.604 56.400 -0.037 0.000 0.825 211 E CB 2.082 31.763 29.700 -0.031 0.000 1.167 211 E HN 0.588 nan 8.360 nan 0.000 0.400 212 P HA 0.078 nan 4.420 nan 0.000 0.267 212 P C -0.922 176.356 177.300 -0.037 0.000 1.209 212 P CA 0.468 63.553 63.100 -0.025 0.000 0.763 212 P CB 0.257 31.947 31.700 -0.015 0.000 0.816 213 I N 6.131 126.674 120.570 -0.044 0.000 2.359 213 I HA 0.237 4.406 4.170 -0.001 0.000 0.284 213 I C -2.071 173.998 176.117 -0.082 0.000 1.018 213 I CA -2.408 58.855 61.300 -0.062 0.000 1.173 213 I CB 1.413 39.376 38.000 -0.061 0.000 1.326 213 I HN 0.157 nan 8.210 nan 0.000 0.462 214 P HA 0.174 nan 4.420 nan 0.000 0.264 214 P C -0.625 176.556 177.300 -0.199 0.000 1.193 214 P CA 0.200 63.222 63.100 -0.128 0.000 0.763 214 P CB 0.405 32.032 31.700 -0.122 0.000 0.810 215 I N 0.094 120.532 120.570 -0.220 0.000 3.074 215 I HA 0.759 4.928 4.170 -0.001 0.000 0.310 215 I C -0.683 175.274 176.117 -0.266 0.000 1.153 215 I CA -1.015 60.110 61.300 -0.292 0.000 0.993 215 I CB 2.779 40.625 38.000 -0.257 0.000 1.237 215 I HN 0.528 nan 8.210 nan 0.000 0.443 216 H N 0.229 119.095 119.070 -0.340 0.000 2.981 216 H HA 0.514 5.070 4.556 -0.001 0.000 0.327 216 H C -2.263 172.777 175.328 -0.480 0.000 1.342 216 H CA -0.989 54.861 56.048 -0.329 0.000 1.123 216 H CB 1.600 31.232 29.762 -0.216 0.000 1.851 216 H HN 0.624 nan 8.280 nan 0.000 0.531 217 Y N 0.393 120.614 120.300 -0.131 0.000 2.352 217 Y HA 0.481 5.031 4.550 -0.001 0.000 0.339 217 Y C -0.304 175.416 175.900 -0.300 0.000 0.992 217 Y CA -0.465 57.523 58.100 -0.187 0.000 1.100 217 Y CB 1.811 40.158 38.460 -0.188 0.000 1.192 217 Y HN 0.633 nan 8.280 nan 0.000 0.458 218 c N 1.982 120.515 118.600 -0.111 0.000 2.529 218 c HA 0.863 5.433 4.570 -0.001 0.000 0.329 218 c C 0.223 174.296 174.090 -0.028 0.000 1.194 218 c CA -1.193 55.052 56.329 -0.141 0.000 1.779 218 c CB 1.002 43.405 42.510 -0.179 0.000 2.322 218 c HN 0.922 nan 8.230 nan 0.000 0.500 219 A N 2.622 125.434 122.820 -0.012 0.000 2.363 219 A HA 0.681 5.001 4.320 -0.001 0.000 0.270 219 A C -2.525 175.104 177.584 0.074 0.000 1.121 219 A CA -0.702 51.364 52.037 0.049 0.000 0.800 219 A CB -0.333 18.713 19.000 0.077 0.000 1.052 219 A HN 0.727 nan 8.150 nan 0.000 0.493 220 P HA 0.388 nan 4.420 nan 0.000 0.279 220 P C -0.300 177.111 177.300 0.185 0.000 1.252 220 P CA -0.296 62.891 63.100 0.146 0.000 0.811 220 P CB 0.854 32.652 31.700 0.163 0.000 1.035 221 A N 1.970 124.858 122.820 0.112 0.000 2.524 221 A HA 0.376 4.696 4.320 -0.001 0.000 0.271 221 A C 1.388 178.990 177.584 0.031 0.000 1.097 221 A CA 1.103 53.175 52.037 0.059 0.000 0.791 221 A CB -1.865 17.156 19.000 0.034 0.000 1.028 221 A HN 0.853 nan 8.150 nan 0.000 0.518 222 G N 1.283 110.049 108.800 -0.057 0.000 2.296 222 G HA2 -0.105 3.855 3.960 -0.001 0.000 0.188 222 G HA3 -0.105 3.855 3.960 -0.001 0.000 0.188 222 G C -0.100 174.445 174.900 -0.592 0.000 1.000 222 G CA -0.023 44.888 45.100 -0.316 0.000 0.672 222 G HN 0.706 nan 8.290 nan 0.000 0.483 223 F N 0.805 120.754 119.950 -0.001 0.000 2.631 223 F HA 0.874 5.400 4.527 -0.001 0.000 0.328 223 F C 0.370 176.170 175.800 -0.001 0.000 1.067 223 F CA -0.454 57.545 58.000 -0.002 0.000 0.969 223 F CB 2.219 41.219 39.000 -0.001 0.000 1.332 223 F HN 0.378 nan 8.300 nan 0.000 0.490 224 A N 1.082 124.026 122.820 0.205 0.000 2.475 224 A HA 0.823 5.143 4.320 -0.001 0.000 0.301 224 A C -1.386 176.267 177.584 0.114 0.000 1.059 224 A CA -0.609 51.497 52.037 0.116 0.000 0.710 224 A CB 1.159 20.202 19.000 0.071 0.000 1.288 224 A HN 0.681 nan 8.150 nan 0.000 0.408 225 I N 2.322 122.949 120.570 0.095 0.000 2.312 225 I HA 0.239 4.408 4.170 -0.001 0.000 0.290 225 I C -1.021 175.190 176.117 0.156 0.000 1.008 225 I CA -0.588 60.781 61.300 0.114 0.000 1.226 225 I CB 1.191 39.235 38.000 0.072 0.000 1.371 225 I HN 0.392 nan 8.210 nan 0.000 0.468 226 L N 7.449 128.785 121.223 0.188 0.000 2.334 226 L HA 0.437 4.777 4.340 -0.001 0.000 0.277 226 L C 0.010 177.059 176.870 0.298 0.000 1.075 226 L CA -0.262 54.707 54.840 0.215 0.000 0.804 226 L CB 1.067 43.234 42.059 0.181 0.000 1.174 226 L HN 0.477 nan 8.230 nan 0.000 0.438 227 K N 2.346 122.838 120.400 0.153 0.000 2.426 227 K HA 0.395 4.714 4.320 -0.001 0.000 0.254 227 K C -1.289 175.141 176.600 -0.282 0.000 0.936 227 K CA -0.501 55.729 56.287 -0.095 0.000 0.801 227 K CB 1.594 34.041 32.500 -0.087 0.000 1.139 227 K HN 0.668 nan 8.250 nan 0.000 0.424 228 c N 4.858 123.056 118.600 -0.671 0.000 2.394 228 c HA 0.374 4.944 4.570 -0.001 0.000 0.362 228 c C 0.402 174.122 174.090 -0.617 0.000 1.268 228 c CA -0.499 55.299 56.329 -0.885 0.000 1.828 228 c CB -0.849 40.571 42.510 -1.816 0.000 2.442 228 c HN 0.882 nan 8.230 nan 0.000 0.549 229 N N 3.383 121.839 118.700 -0.406 0.000 2.238 229 N HA 0.088 4.828 4.740 -0.001 0.000 0.222 229 N C -0.354 175.031 175.510 -0.207 0.000 1.133 229 N CA -0.104 52.790 53.050 -0.260 0.000 0.854 229 N CB 0.172 38.559 38.487 -0.167 0.000 1.041 229 N HN 0.735 nan 8.380 nan 0.000 0.510 230 D N 1.740 121.970 120.400 -0.282 0.000 2.400 230 D HA 0.044 4.683 4.640 -0.001 0.000 0.238 230 D C 0.631 176.911 176.300 -0.034 0.000 1.157 230 D CA 0.474 54.384 54.000 -0.149 0.000 0.889 230 D CB 1.203 41.902 40.800 -0.168 0.000 1.199 230 D HN -0.123 nan 8.370 nan 0.000 0.436 231 K N 1.416 121.821 120.400 0.008 0.000 2.218 231 K HA 0.115 4.435 4.320 -0.001 0.000 0.276 231 K C 0.444 177.092 176.600 0.081 0.000 1.022 231 K CA -0.376 55.931 56.287 0.034 0.000 0.946 231 K CB 0.609 33.118 32.500 0.015 0.000 1.000 231 K HN 0.378 nan 8.250 nan 0.000 0.468 232 K N 0.822 121.270 120.400 0.079 0.000 3.012 232 K HA -0.224 4.096 4.320 -0.001 0.000 0.259 232 K C -0.207 176.470 176.600 0.127 0.000 0.989 232 K CA 0.270 56.600 56.287 0.072 0.000 0.728 232 K CB -1.318 31.200 32.500 0.031 0.000 1.260 232 K HN 0.464 nan 8.250 nan 0.000 0.480 233 F N 2.593 122.552 119.950 0.015 0.000 2.602 233 F HA -0.018 4.509 4.527 -0.001 0.000 0.385 233 F C 1.334 177.158 175.800 0.040 0.000 1.063 233 F CA -0.159 57.855 58.000 0.024 0.000 1.233 233 F CB 0.340 39.348 39.000 0.013 0.000 1.067 233 F HN 0.209 nan 8.300 nan 0.000 0.564 234 N N 3.562 122.008 118.700 -0.423 0.000 2.461 234 N HA 0.108 4.847 4.740 -0.001 0.000 0.188 234 N C 1.265 176.419 175.510 -0.594 0.000 1.134 234 N CA 0.625 53.465 53.050 -0.350 0.000 0.878 234 N CB -0.137 38.283 38.487 -0.112 0.000 0.972 234 N HN 0.914 nan 8.380 nan 0.000 0.456 235 G N -1.620 106.256 108.800 -1.539 0.000 2.162 235 G HA2 -0.246 3.714 3.960 -0.001 0.000 0.260 235 G HA3 -0.246 3.714 3.960 -0.001 0.000 0.260 235 G C -0.249 174.376 174.900 -0.458 0.000 0.976 235 G CA 0.708 45.152 45.100 -1.093 0.000 0.655 235 G HN 0.555 nan 8.290 nan 0.000 0.533 236 T N -0.273 114.071 114.554 -0.350 0.000 2.937 236 T HA 0.795 5.145 4.350 -0.001 0.000 0.297 236 T C 0.404 175.212 174.700 0.180 0.000 0.991 236 T CA 0.553 62.701 62.100 0.080 0.000 0.990 236 T CB 1.871 70.827 68.868 0.147 0.000 0.991 236 T HN 2.095 nan 8.240 nan 0.000 0.440 237 G N 3.985 112.967 108.800 0.304 0.000 2.384 237 G HA2 0.108 4.068 3.960 -0.001 0.000 0.668 237 G HA3 0.108 4.068 3.960 -0.001 0.000 0.668 237 G C -3.346 171.789 174.900 0.390 0.000 1.280 237 G CA -1.182 44.094 45.100 0.293 0.000 0.992 237 G HN 0.617 nan 8.290 nan 0.000 0.512 238 P HA 0.423 nan 4.420 nan 0.000 0.276 238 P C -0.107 177.332 177.300 0.231 0.000 1.230 238 P CA -0.066 63.177 63.100 0.239 0.000 0.776 238 P CB 1.443 33.228 31.700 0.141 0.000 0.888 239 c N 3.484 122.212 118.600 0.214 0.000 2.330 239 c HA 0.292 4.862 4.570 -0.001 0.000 0.344 239 c C 2.081 176.175 174.090 0.007 0.000 1.273 239 c CA 0.105 56.426 56.329 -0.012 0.000 1.879 239 c CB -0.417 41.992 42.510 -0.168 0.000 2.376 239 c HN 0.657 nan 8.230 nan 0.000 0.534 240 T N 3.593 118.128 114.554 -0.033 0.000 2.809 240 T HA -0.009 4.340 4.350 -0.001 0.000 0.260 240 T C 0.350 175.030 174.700 -0.033 0.000 1.039 240 T CA 1.385 63.476 62.100 -0.014 0.000 1.141 240 T CB -0.193 68.669 68.868 -0.009 0.000 0.869 240 T HN 0.759 nan 8.240 nan 0.000 0.437 241 N N 1.445 120.100 118.700 -0.075 0.000 2.707 241 N HA 0.485 5.225 4.740 -0.001 0.000 0.235 241 N C -1.254 174.191 175.510 -0.108 0.000 1.028 241 N CA -0.232 52.773 53.050 -0.074 0.000 0.906 241 N CB 1.647 40.090 38.487 -0.073 0.000 1.131 241 N HN 0.083 nan 8.380 nan 0.000 0.509 242 V N 1.146 121.024 119.914 -0.061 0.000 2.630 242 V HA 0.795 4.915 4.120 -0.001 0.000 0.305 242 V C 0.092 176.175 176.094 -0.020 0.000 1.046 242 V CA -0.322 61.950 62.300 -0.046 0.000 0.934 242 V CB 1.581 33.441 31.823 0.063 0.000 1.003 242 V HN 0.745 nan 8.190 nan 0.000 0.451 243 S N 3.736 119.425 115.700 -0.017 0.000 2.841 243 S HA 0.731 5.201 4.470 -0.001 0.000 0.318 243 S C -0.394 174.229 174.600 0.037 0.000 1.127 243 S CA -0.417 57.784 58.200 0.002 0.000 0.883 243 S CB 1.956 65.149 63.200 -0.013 0.000 1.271 243 S HN 1.041 nan 8.310 nan 0.000 0.567 244 T N 0.474 115.053 114.554 0.042 0.000 2.921 244 T HA 0.618 4.968 4.350 -0.001 0.000 0.297 244 T C -1.057 173.678 174.700 0.060 0.000 1.013 244 T CA -0.339 61.797 62.100 0.061 0.000 0.990 244 T CB 0.719 69.615 68.868 0.046 0.000 1.023 244 T HN 1.499 nan 8.240 nan 0.000 0.447 245 V N 3.505 123.467 119.914 0.080 0.000 2.864 245 V HA 0.686 4.805 4.120 -0.001 0.000 0.314 245 V C 0.941 177.051 176.094 0.026 0.000 1.073 245 V CA -0.775 61.562 62.300 0.061 0.000 0.956 245 V CB 1.867 33.752 31.823 0.104 0.000 1.023 245 V HN 0.798 nan 8.190 nan 0.000 0.435 246 Q N 1.404 121.199 119.800 -0.008 0.000 2.212 246 Q HA 0.252 4.592 4.340 -0.001 0.000 0.199 246 Q C 0.291 176.228 176.000 -0.105 0.000 0.950 246 Q CA 1.360 57.141 55.803 -0.036 0.000 0.863 246 Q CB -0.074 28.643 28.738 -0.036 0.000 0.944 246 Q HN 0.946 nan 8.270 nan 0.000 0.465 247 c N -0.080 118.425 118.600 -0.159 0.000 3.090 247 c HA 0.670 5.239 4.570 -0.001 0.000 0.305 247 c C 0.047 173.990 174.090 -0.244 0.000 1.292 247 c CA -0.548 55.579 56.329 -0.336 0.000 1.482 247 c CB 1.332 43.393 42.510 -0.749 0.000 1.897 247 c HN 0.543 nan 8.230 nan 0.000 0.469 248 T N -0.557 113.797 114.554 -0.333 0.000 2.754 248 T HA 0.306 4.656 4.350 -0.001 0.000 0.286 248 T C 0.279 174.969 174.700 -0.017 0.000 0.997 248 T CA -0.145 61.722 62.100 -0.389 0.000 0.982 248 T CB 0.151 68.607 68.868 -0.686 0.000 1.027 248 T HN 0.867 nan 8.240 nan 0.000 0.529 249 H N -0.643 118.479 119.070 0.087 0.000 2.757 249 H HA 0.303 4.859 4.556 -0.001 0.000 0.370 249 H C 0.820 176.220 175.328 0.121 0.000 1.172 249 H CA -0.669 55.463 56.048 0.139 0.000 1.426 249 H CB -0.543 29.323 29.762 0.174 0.000 1.438 249 H HN 0.948 nan 8.280 nan 0.000 0.612 250 G N 1.365 110.197 108.800 0.054 0.000 2.313 250 G HA2 0.349 4.309 3.960 -0.001 0.000 0.250 250 G HA3 0.349 4.309 3.960 -0.001 0.000 0.250 250 G C -0.176 174.639 174.900 -0.141 0.000 1.281 250 G CA -0.459 44.606 45.100 -0.059 0.000 0.917 250 G HN 0.644 nan 8.290 nan 0.000 0.501 251 I N 2.139 122.599 120.570 -0.184 0.000 2.436 251 I HA 0.335 4.505 4.170 -0.001 0.000 0.289 251 I C 0.126 176.195 176.117 -0.079 0.000 1.010 251 I CA -0.736 60.480 61.300 -0.141 0.000 1.098 251 I CB 2.368 40.259 38.000 -0.181 0.000 1.266 251 I HN 0.379 nan 8.210 nan 0.000 0.434 252 R N 6.536 127.025 120.500 -0.019 0.000 2.575 252 R HA 0.299 4.639 4.340 -0.001 0.000 0.281 252 R C -2.387 173.934 176.300 0.034 0.000 1.272 252 R CA -1.573 54.524 56.100 -0.006 0.000 1.417 252 R CB 0.406 30.709 30.300 0.006 0.000 1.121 252 R HN 0.354 nan 8.270 nan 0.000 0.583 253 P HA -0.028 nan 4.420 nan 0.000 0.264 253 P C -0.537 176.862 177.300 0.165 0.000 1.193 253 P CA 0.170 63.295 63.100 0.043 0.000 0.763 253 P CB 1.171 32.748 31.700 -0.206 0.000 0.810 254 V N 4.525 124.612 119.914 0.289 0.000 2.577 254 V HA 0.136 4.256 4.120 -0.001 0.000 0.303 254 V C 0.270 176.501 176.094 0.228 0.000 1.042 254 V CA -0.888 61.558 62.300 0.244 0.000 0.872 254 V CB 2.350 34.266 31.823 0.155 0.000 0.998 254 V HN 0.269 nan 8.190 nan 0.000 0.423 255 V N 5.192 125.182 119.914 0.128 0.000 2.427 255 V HA 0.620 4.740 4.120 -0.001 0.000 0.268 255 V C 0.480 176.529 176.094 -0.075 0.000 1.046 255 V CA 0.447 62.627 62.300 -0.201 0.000 0.970 255 V CB 0.695 32.149 31.823 -0.615 0.000 1.001 255 V HN 1.131 nan 8.190 nan 0.000 0.476 256 S N 3.512 119.151 115.700 -0.101 0.000 2.727 256 S HA 0.863 5.332 4.470 -0.001 0.000 0.278 256 S C -0.551 174.045 174.600 -0.006 0.000 1.186 256 S CA -0.289 57.927 58.200 0.026 0.000 0.836 256 S CB 2.470 65.757 63.200 0.146 0.000 1.186 256 S HN 0.845 nan 8.310 nan 0.000 0.499 257 T N -2.106 112.506 114.554 0.098 0.000 2.900 257 T HA 0.690 5.040 4.350 -0.001 0.000 0.303 257 T C 0.119 174.938 174.700 0.199 0.000 1.142 257 T CA -0.229 61.923 62.100 0.086 0.000 1.007 257 T CB 1.533 70.427 68.868 0.044 0.000 1.156 257 T HN 0.923 nan 8.240 nan 0.000 0.490 258 Q N -0.565 119.292 119.800 0.095 0.000 2.306 258 Q HA -0.222 4.118 4.340 -0.001 0.000 0.179 258 Q C -0.298 175.770 176.000 0.114 0.000 2.892 258 Q CA 1.758 57.604 55.803 0.072 0.000 0.250 258 Q CB -1.448 27.334 28.738 0.073 0.000 0.245 258 Q HN 0.739 nan 8.270 nan 0.000 0.415 259 L N 1.609 122.887 121.223 0.093 0.000 2.322 259 L HA 0.545 4.884 4.340 -0.001 0.000 0.281 259 L C -0.260 176.636 176.870 0.044 0.000 1.014 259 L CA -0.640 54.196 54.840 -0.008 0.000 0.815 259 L CB 1.289 43.137 42.059 -0.352 0.000 1.247 259 L HN 0.078 nan 8.230 nan 0.000 0.421 260 L N 4.616 125.861 121.223 0.037 0.000 2.290 260 L HA 0.472 4.812 4.340 -0.001 0.000 0.284 260 L C -0.352 176.532 176.870 0.023 0.000 1.078 260 L CA -0.230 54.636 54.840 0.043 0.000 0.815 260 L CB 0.977 43.067 42.059 0.052 0.000 1.162 260 L HN 0.429 nan 8.230 nan 0.000 0.435 261 L N 3.702 124.940 121.223 0.025 0.000 2.330 261 L HA 0.454 4.794 4.340 -0.001 0.000 0.271 261 L C 0.424 177.310 176.870 0.026 0.000 1.013 261 L CA -0.907 53.925 54.840 -0.013 0.000 0.816 261 L CB 1.348 43.362 42.059 -0.074 0.000 1.287 261 L HN 0.617 nan 8.230 nan 0.000 0.435 262 N N 0.561 119.266 118.700 0.008 0.000 2.678 262 N HA -0.172 4.567 4.740 -0.001 0.000 0.249 262 N C 0.169 175.720 175.510 0.068 0.000 1.119 262 N CA 1.040 54.107 53.050 0.029 0.000 0.718 262 N CB -1.242 37.259 38.487 0.024 0.000 1.060 262 N HN 0.954 nan 8.380 nan 0.000 0.552 263 G N -0.799 108.050 108.800 0.082 0.000 2.525 263 G HA2 0.534 4.493 3.960 -0.001 0.000 0.287 263 G HA3 0.534 4.493 3.960 -0.001 0.000 0.287 263 G C 0.032 175.005 174.900 0.121 0.000 1.350 263 G CA 0.169 45.345 45.100 0.126 0.000 1.039 263 G HN 0.337 nan 8.290 nan 0.000 0.513 264 S N -1.147 114.644 115.700 0.152 0.000 2.578 264 S HA 0.669 5.138 4.470 -0.001 0.000 0.283 264 S C -0.159 174.489 174.600 0.081 0.000 1.195 264 S CA -0.763 57.506 58.200 0.115 0.000 1.050 264 S CB 1.380 64.644 63.200 0.106 0.000 1.012 264 S HN 0.439 nan 8.310 nan 0.000 0.511 265 L N 1.516 122.770 121.223 0.052 0.000 2.387 265 L HA 0.684 5.023 4.340 -0.001 0.000 0.266 265 L C 0.693 177.581 176.870 0.031 0.000 1.059 265 L CA -1.151 53.709 54.840 0.034 0.000 0.801 265 L CB 0.971 43.042 42.059 0.020 0.000 1.223 265 L HN 0.903 nan 8.230 nan 0.000 0.456 266 A N 0.558 123.391 122.820 0.020 0.000 2.401 266 A HA 0.209 4.528 4.320 -0.001 0.000 0.259 266 A C 0.846 178.435 177.584 0.010 0.000 1.103 266 A CA -0.301 51.749 52.037 0.021 0.000 0.789 266 A CB 0.272 19.274 19.000 0.004 0.000 1.035 266 A HN 0.921 nan 8.150 nan 0.000 0.491 267 E N 1.652 121.858 120.200 0.010 0.000 2.031 267 E HA -0.178 4.172 4.350 -0.001 0.000 0.193 267 E C 1.235 177.833 176.600 -0.002 0.000 0.994 267 E CA 1.750 58.150 56.400 0.001 0.000 0.800 267 E CB 0.024 29.721 29.700 -0.004 0.000 0.752 267 E HN 0.878 nan 8.360 nan 0.000 0.447 268 E N 0.804 121.004 120.200 -0.001 0.000 2.179 268 E HA -0.043 4.307 4.350 -0.001 0.000 0.236 268 E C 0.680 177.273 176.600 -0.011 0.000 0.843 268 E CA 0.549 56.946 56.400 -0.006 0.000 1.245 268 E CB 0.105 29.802 29.700 -0.004 0.000 1.113 268 E HN 0.228 nan 8.360 nan 0.000 0.548 269 E N 0.427 120.618 120.200 -0.015 0.000 2.339 269 E HA 0.415 4.765 4.350 -0.001 0.000 0.262 269 E C -0.415 176.168 176.600 -0.030 0.000 0.934 269 E CA -0.718 55.667 56.400 -0.025 0.000 0.802 269 E CB 1.173 30.857 29.700 -0.027 0.000 1.275 269 E HN 0.111 nan 8.360 nan 0.000 0.427 270 I N 0.910 121.455 120.570 -0.043 0.000 3.017 270 I HA -0.099 4.070 4.170 -0.001 0.000 0.310 270 I C -0.395 175.694 176.117 -0.046 0.000 1.220 270 I CA 0.547 61.816 61.300 -0.052 0.000 1.450 270 I CB 0.065 38.022 38.000 -0.073 0.000 1.317 270 I HN 0.258 nan 8.210 nan 0.000 0.570 271 V N 7.066 126.951 119.914 -0.047 0.000 2.623 271 V HA 0.424 4.543 4.120 -0.001 0.000 0.304 271 V C -0.154 175.922 176.094 -0.030 0.000 1.054 271 V CA -0.589 61.684 62.300 -0.046 0.000 0.882 271 V CB 1.852 33.634 31.823 -0.069 0.000 1.002 271 V HN 0.535 nan 8.190 nan 0.000 0.424 272 I N 2.328 122.914 120.570 0.027 0.000 2.377 272 I HA 0.796 4.965 4.170 -0.001 0.000 0.293 272 I C -0.315 175.960 176.117 0.265 0.000 0.987 272 I CA -0.597 60.782 61.300 0.131 0.000 1.185 272 I CB 1.541 39.655 38.000 0.190 0.000 1.341 272 I HN 0.499 nan 8.210 nan 0.000 0.455 273 R N 3.652 124.270 120.500 0.197 0.000 2.744 273 R HA 0.754 5.093 4.340 -0.001 0.000 0.279 273 R C -1.089 175.197 176.300 -0.023 0.000 0.977 273 R CA -0.939 55.272 56.100 0.185 0.000 0.906 273 R CB 2.333 32.659 30.300 0.044 0.000 1.197 273 R HN 0.815 nan 8.270 nan 0.000 0.463 274 S N -0.112 115.383 115.700 -0.341 0.000 2.535 274 S HA 0.044 4.513 4.470 -0.001 0.000 0.272 274 S C 0.305 174.394 174.600 -0.851 0.000 1.149 274 S CA -0.723 56.997 58.200 -0.800 0.000 0.888 274 S CB 1.894 64.150 63.200 -1.573 0.000 1.110 274 S HN 0.837 nan 8.310 nan 0.000 0.463 275 E N 2.342 121.552 120.200 -1.649 0.000 2.333 275 E HA -0.091 4.258 4.350 -0.001 0.000 0.198 275 E C 0.124 176.323 176.600 -0.668 0.000 1.007 275 E CA 0.830 56.267 56.400 -1.606 0.000 0.845 275 E CB 0.109 28.750 29.700 -1.766 0.000 0.766 275 E HN 0.477 nan 8.360 nan 0.000 0.507 276 N N -1.028 117.335 118.700 -0.562 0.000 3.507 276 N HA -0.025 4.715 4.740 -0.001 0.000 0.212 276 N C -0.810 174.581 175.510 -0.199 0.000 1.340 276 N CA -0.304 52.589 53.050 -0.262 0.000 0.844 276 N CB -0.485 37.886 38.487 -0.194 0.000 1.647 276 N HN -0.046 nan 8.380 nan 0.000 0.694 277 F N 0.832 120.732 119.950 -0.083 0.000 2.333 277 F HA -0.082 4.444 4.527 -0.001 0.000 0.300 277 F C 2.271 178.157 175.800 0.144 0.000 1.083 277 F CA 1.304 59.318 58.000 0.022 0.000 1.395 277 F CB 0.123 39.013 39.000 -0.183 0.000 1.056 277 F HN 0.383 nan 8.300 nan 0.000 0.529 278 T N -1.322 113.357 114.554 0.209 0.000 2.904 278 T HA -0.145 4.205 4.350 -0.001 0.000 0.267 278 T C 1.022 175.781 174.700 0.099 0.000 1.059 278 T CA 0.595 62.796 62.100 0.168 0.000 1.137 278 T CB -0.342 68.576 68.868 0.083 0.000 0.879 278 T HN -0.014 nan 8.240 nan 0.000 0.467 279 N N 2.963 121.680 118.700 0.028 0.000 2.415 279 N HA 0.013 4.752 4.740 -0.001 0.000 0.250 279 N C 1.022 176.519 175.510 -0.023 0.000 1.127 279 N CA -0.220 52.816 53.050 -0.022 0.000 0.945 279 N CB 0.290 38.731 38.487 -0.076 0.000 1.196 279 N HN 0.328 nan 8.380 nan 0.000 0.499 280 N N 3.291 121.981 118.700 -0.017 0.000 2.443 280 N HA -0.168 4.571 4.740 -0.001 0.000 0.184 280 N C 0.862 176.337 175.510 -0.059 0.000 1.037 280 N CA 0.862 53.886 53.050 -0.043 0.000 0.896 280 N CB -0.090 38.352 38.487 -0.075 0.000 0.959 280 N HN 0.407 nan 8.380 nan 0.000 0.442 281 A N 0.025 122.807 122.820 -0.062 0.000 2.238 281 A HA 0.063 4.383 4.320 -0.001 0.000 0.208 281 A C 0.676 178.206 177.584 -0.089 0.000 1.177 281 A CA 0.195 52.192 52.037 -0.067 0.000 0.804 281 A CB 0.007 18.971 19.000 -0.061 0.000 0.823 281 A HN 0.032 nan 8.150 nan 0.000 0.482 282 K N 1.279 121.607 120.400 -0.119 0.000 2.172 282 K HA 0.342 4.662 4.320 -0.001 0.000 0.276 282 K C -0.498 176.007 176.600 -0.159 0.000 1.013 282 K CA -0.074 56.099 56.287 -0.191 0.000 0.913 282 K CB 0.937 33.252 32.500 -0.308 0.000 1.055 282 K HN 0.105 nan 8.250 nan 0.000 0.461 283 T N 3.422 117.890 114.554 -0.143 0.000 2.851 283 T HA 0.287 4.636 4.350 -0.001 0.000 0.298 283 T C 0.779 175.430 174.700 -0.082 0.000 0.977 283 T CA -0.235 61.825 62.100 -0.066 0.000 1.126 283 T CB 0.212 69.070 68.868 -0.018 0.000 0.916 283 T HN 0.286 nan 8.240 nan 0.000 0.529 284 I N 4.274 124.837 120.570 -0.013 0.000 2.304 284 I HA 0.331 4.500 4.170 -0.001 0.000 0.291 284 I C 0.149 176.307 176.117 0.068 0.000 1.018 284 I CA -0.492 60.807 61.300 -0.001 0.000 1.260 284 I CB 0.720 38.801 38.000 0.136 0.000 1.390 284 I HN 0.449 nan 8.210 nan 0.000 0.475 285 I N 7.042 127.663 120.570 0.084 0.000 2.342 285 I HA 0.275 4.445 4.170 -0.001 0.000 0.291 285 I C -0.259 175.885 176.117 0.045 0.000 1.010 285 I CA -0.655 60.688 61.300 0.073 0.000 1.308 285 I CB 1.389 39.435 38.000 0.077 0.000 1.400 285 I HN 0.212 nan 8.210 nan 0.000 0.488 286 V N 6.435 126.369 119.914 0.033 0.000 2.435 286 V HA 0.279 4.398 4.120 -0.001 0.000 0.290 286 V C -0.085 176.000 176.094 -0.014 0.000 1.030 286 V CA -0.557 61.747 62.300 0.007 0.000 0.881 286 V CB 1.534 33.357 31.823 0.001 0.000 0.983 286 V HN 0.731 nan 8.190 nan 0.000 0.445 287 Q N 4.548 124.325 119.800 -0.038 0.000 2.357 287 Q HA 0.543 4.882 4.340 -0.001 0.000 0.266 287 Q C -1.066 174.914 176.000 -0.033 0.000 1.021 287 Q CA -0.582 55.200 55.803 -0.035 0.000 0.784 287 Q CB 1.301 29.997 28.738 -0.069 0.000 1.243 287 Q HN 0.717 nan 8.270 nan 0.000 0.465 288 L N 3.151 124.361 121.223 -0.022 0.000 2.467 288 L HA 0.092 4.432 4.340 -0.001 0.000 0.270 288 L C 1.462 178.319 176.870 -0.022 0.000 1.205 288 L CA -0.292 54.527 54.840 -0.034 0.000 0.828 288 L CB 0.357 42.404 42.059 -0.021 0.000 1.101 288 L HN 0.778 nan 8.230 nan 0.000 0.479 289 N N 0.690 119.371 118.700 -0.031 0.000 2.299 289 N HA 0.006 4.746 4.740 -0.001 0.000 0.187 289 N C -0.079 175.422 175.510 -0.016 0.000 1.099 289 N CA 0.141 53.178 53.050 -0.021 0.000 0.867 289 N CB 0.737 39.207 38.487 -0.028 0.000 0.974 289 N HN 0.678 nan 8.380 nan 0.000 0.477 290 E N 0.339 120.529 120.200 -0.018 0.000 2.311 290 E HA 0.251 4.601 4.350 -0.001 0.000 0.281 290 E C -1.141 175.456 176.600 -0.004 0.000 0.905 290 E CA -0.360 56.034 56.400 -0.011 0.000 0.778 290 E CB 1.754 31.444 29.700 -0.017 0.000 1.240 290 E HN -0.024 nan 8.360 nan 0.000 0.410 291 S N 1.031 116.732 115.700 0.002 0.000 2.569 291 S HA 0.191 4.660 4.470 -0.001 0.000 0.274 291 S C -0.328 174.277 174.600 0.009 0.000 1.353 291 S CA -0.244 57.960 58.200 0.006 0.000 1.023 291 S CB 0.845 64.045 63.200 0.000 0.000 0.876 291 S HN 0.344 nan 8.310 nan 0.000 0.540 292 V N 2.686 122.606 119.914 0.011 0.000 2.498 292 V HA 0.225 4.345 4.120 -0.001 0.000 0.283 292 V C -0.258 175.813 176.094 -0.039 0.000 1.015 292 V CA -0.784 61.525 62.300 0.015 0.000 0.867 292 V CB 1.331 33.213 31.823 0.098 0.000 1.025 292 V HN 0.653 nan 8.190 nan 0.000 0.441 293 V N 5.635 125.521 119.914 -0.046 0.000 2.740 293 V HA 0.330 4.449 4.120 -0.001 0.000 0.303 293 V C 0.084 176.114 176.094 -0.106 0.000 1.054 293 V CA 0.135 62.393 62.300 -0.071 0.000 1.106 293 V CB 1.549 33.341 31.823 -0.051 0.000 0.957 293 V HN 0.781 nan 8.190 nan 0.000 0.486 294 I N 4.515 125.004 120.570 -0.134 0.000 2.503 294 I HA 0.456 4.626 4.170 -0.001 0.000 0.282 294 I C -0.828 175.208 176.117 -0.135 0.000 1.059 294 I CA -0.424 60.779 61.300 -0.161 0.000 1.081 294 I CB 1.094 38.952 38.000 -0.237 0.000 1.210 294 I HN 0.544 nan 8.210 nan 0.000 0.450 295 N N 6.662 125.307 118.700 -0.091 0.000 2.438 295 N HA 0.417 5.156 4.740 -0.001 0.000 0.282 295 N C -1.283 174.202 175.510 -0.041 0.000 1.037 295 N CA -0.294 52.716 53.050 -0.067 0.000 0.942 295 N CB 1.750 40.213 38.487 -0.041 0.000 1.136 295 N HN 0.472 nan 8.380 nan 0.000 0.481 296 c N 0.811 119.385 118.600 -0.044 0.000 2.298 296 c HA 0.295 4.865 4.570 -0.001 0.000 0.323 296 c C 1.790 175.913 174.090 0.055 0.000 1.284 296 c CA -0.741 55.594 56.329 0.011 0.000 1.577 296 c CB 0.500 42.970 42.510 -0.066 0.000 2.249 296 c HN 0.712 nan 8.230 nan 0.000 0.497 297 T N 1.401 116.014 114.554 0.099 0.000 3.252 297 T HA 0.183 4.533 4.350 -0.001 0.000 0.250 297 T C 1.652 176.443 174.700 0.151 0.000 1.123 297 T CA 1.203 63.364 62.100 0.102 0.000 1.006 297 T CB -0.694 68.225 68.868 0.085 0.000 0.992 297 T HN 1.268 nan 8.240 nan 0.000 0.547 298 G N 0.997 109.936 108.800 0.232 0.000 2.243 298 G HA2 -0.254 3.706 3.960 -0.001 0.000 0.276 298 G HA3 -0.254 3.706 3.960 -0.001 0.000 0.276 298 G C 0.447 175.460 174.900 0.188 0.000 0.997 298 G CA 0.599 45.884 45.100 0.309 0.000 0.693 298 G HN 0.987 nan 8.290 nan 0.000 0.529 330 H N -1.308 117.832 119.070 0.117 0.000 3.037 330 H HA 0.700 5.255 4.556 -0.001 0.000 0.355 330 H C -1.051 174.333 175.328 0.093 0.000 1.263 330 H CA -0.579 55.527 56.048 0.098 0.000 1.129 330 H CB 1.704 31.502 29.762 0.060 0.000 1.861 330 H HN 0.180 nan 8.280 nan 0.000 0.546 331 c N 2.031 120.747 118.600 0.193 0.000 2.507 331 c HA 0.547 5.117 4.570 -0.001 0.000 0.319 331 c C -0.648 173.467 174.090 0.042 0.000 1.208 331 c CA -0.861 55.522 56.329 0.090 0.000 1.619 331 c CB 0.714 43.265 42.510 0.069 0.000 2.230 331 c HN 0.706 nan 8.230 nan 0.000 0.492 332 N N 2.367 121.062 118.700 -0.008 0.000 2.314 332 N HA 0.785 5.525 4.740 -0.001 0.000 0.304 332 N C -1.084 174.372 175.510 -0.089 0.000 1.073 332 N CA -0.381 52.647 53.050 -0.037 0.000 0.822 332 N CB 1.838 40.311 38.487 -0.022 0.000 1.280 332 N HN 0.528 nan 8.380 nan 0.000 0.489 333 L N -0.365 120.791 121.223 -0.112 0.000 2.250 333 L HA 0.461 4.801 4.340 -0.001 0.000 0.252 333 L C 0.141 176.964 176.870 -0.078 0.000 1.054 333 L CA -0.913 53.840 54.840 -0.144 0.000 0.856 333 L CB 1.942 43.827 42.059 -0.291 0.000 1.443 333 L HN 0.417 nan 8.230 nan 0.000 0.427 334 S N 0.156 115.829 115.700 -0.045 0.000 2.404 334 S HA 0.139 4.609 4.470 -0.001 0.000 0.309 334 S C 0.773 175.404 174.600 0.051 0.000 1.076 334 S CA -0.457 57.746 58.200 0.006 0.000 1.095 334 S CB 0.598 63.809 63.200 0.018 0.000 0.972 334 S HN 0.643 nan 8.310 nan 0.000 0.484 335 K N 3.118 123.544 120.400 0.044 0.000 2.034 335 K HA -0.174 4.145 4.320 -0.001 0.000 0.214 335 K C 1.813 178.479 176.600 0.109 0.000 1.051 335 K CA 2.484 58.821 56.287 0.082 0.000 0.931 335 K CB -0.603 31.931 32.500 0.058 0.000 0.715 335 K HN 0.809 nan 8.250 nan 0.000 0.446 336 T N -0.955 113.642 114.554 0.072 0.000 2.821 336 T HA -0.133 4.216 4.350 -0.001 0.000 0.267 336 T C 1.985 176.716 174.700 0.052 0.000 1.046 336 T CA 0.948 63.083 62.100 0.060 0.000 1.139 336 T CB -0.240 68.651 68.868 0.039 0.000 0.871 336 T HN 0.293 nan 8.240 nan 0.000 0.454 337 Q N -0.732 119.105 119.800 0.061 0.000 2.167 337 Q HA -0.057 4.283 4.340 -0.001 0.000 0.202 337 Q C 1.954 178.001 176.000 0.078 0.000 0.970 337 Q CA 0.984 56.818 55.803 0.052 0.000 0.855 337 Q CB -0.162 28.609 28.738 0.056 0.000 0.911 337 Q HN 0.769 nan 8.270 nan 0.000 0.438 338 W N 1.218 122.445 121.300 -0.122 0.000 2.418 338 W HA -0.177 4.483 4.660 -0.001 0.000 0.292 338 W C 1.787 178.174 176.519 -0.219 0.000 1.213 338 W CA 1.478 58.708 57.345 -0.191 0.000 1.283 338 W CB 0.291 29.631 29.460 -0.200 0.000 1.119 338 W HN 0.200 nan 8.180 nan 0.000 0.542 339 E N 1.216 121.380 120.200 -0.059 0.000 2.077 339 E HA -0.244 4.105 4.350 -0.001 0.000 0.193 339 E C 1.588 178.082 176.600 -0.178 0.000 0.989 339 E CA 1.966 58.318 56.400 -0.080 0.000 0.800 339 E CB -0.865 28.898 29.700 0.105 0.000 0.746 339 E HN 0.103 nan 8.360 nan 0.000 0.452 340 N N -0.216 118.403 118.700 -0.135 0.000 2.188 340 N HA -0.092 4.648 4.740 -0.001 0.000 0.184 340 N C 1.674 177.021 175.510 -0.271 0.000 1.018 340 N CA 1.707 54.676 53.050 -0.135 0.000 0.858 340 N CB -0.605 37.837 38.487 -0.076 0.000 0.989 340 N HN 0.258 nan 8.380 nan 0.000 0.426 341 T N 2.678 116.994 114.554 -0.397 0.000 2.588 341 T HA -0.032 4.318 4.350 -0.001 0.000 0.261 341 T C 2.245 176.500 174.700 -0.742 0.000 1.069 341 T CA 0.779 62.552 62.100 -0.545 0.000 1.172 341 T CB -0.578 67.852 68.868 -0.731 0.000 0.863 341 T HN 0.096 nan 8.240 nan 0.000 0.408 342 L N 0.825 121.362 121.223 -1.145 0.000 2.064 342 L HA -0.244 4.096 4.340 -0.001 0.000 0.216 342 L C 2.791 179.006 176.870 -1.091 0.000 1.077 342 L CA 1.834 55.828 54.840 -1.410 0.000 0.766 342 L CB -0.603 40.269 42.059 -1.979 0.000 0.890 342 L HN 0.422 nan 8.230 nan 0.000 0.435 343 E N -0.618 119.068 120.200 -0.856 0.000 2.077 343 E HA -0.246 4.104 4.350 -0.001 0.000 0.193 343 E C 2.284 178.756 176.600 -0.214 0.000 0.989 343 E CA 0.975 57.145 56.400 -0.384 0.000 0.800 343 E CB 0.135 29.817 29.700 -0.030 0.000 0.746 343 E HN 0.389 nan 8.360 nan 0.000 0.452 344 Q N 0.228 119.881 119.800 -0.246 0.000 2.119 344 Q HA -0.086 4.254 4.340 -0.001 0.000 0.201 344 Q C 2.284 178.183 176.000 -0.168 0.000 0.972 344 Q CA 0.975 56.679 55.803 -0.165 0.000 0.847 344 Q CB -0.116 28.525 28.738 -0.161 0.000 0.903 344 Q HN 0.471 nan 8.270 nan 0.000 0.433 345 I N 0.347 120.767 120.570 -0.250 0.000 2.226 345 I HA -0.253 3.916 4.170 -0.001 0.000 0.245 345 I C 2.303 178.346 176.117 -0.124 0.000 1.100 345 I CA 1.000 62.181 61.300 -0.200 0.000 1.374 345 I CB -0.491 37.340 38.000 -0.283 0.000 1.057 345 I HN 0.034 nan 8.210 nan 0.000 0.413 346 A N 1.464 124.229 122.820 -0.092 0.000 1.865 346 A HA -0.194 4.126 4.320 -0.001 0.000 0.217 346 A C 2.341 179.925 177.584 0.002 0.000 1.191 346 A CA 1.632 53.668 52.037 -0.002 0.000 0.623 346 A CB -0.935 18.146 19.000 0.134 0.000 0.826 346 A HN 0.362 nan 8.150 nan 0.000 0.444 347 I N -0.573 119.997 120.570 0.000 0.000 2.194 347 I HA -0.294 3.876 4.170 -0.001 0.000 0.246 347 I C 2.344 178.449 176.117 -0.021 0.000 1.093 347 I CA 1.466 62.768 61.300 0.004 0.000 1.355 347 I CB -0.256 37.741 38.000 -0.006 0.000 1.046 347 I HN 0.201 nan 8.210 nan 0.000 0.413 348 K N 0.576 120.947 120.400 -0.047 0.000 2.148 348 K HA -0.044 4.276 4.320 -0.001 0.000 0.204 348 K C 2.064 178.628 176.600 -0.060 0.000 1.050 348 K CA 1.144 57.394 56.287 -0.063 0.000 0.942 348 K CB -0.342 32.117 32.500 -0.068 0.000 0.724 348 K HN 0.358 nan 8.250 nan 0.000 0.446 349 L N 1.157 122.361 121.223 -0.031 0.000 2.044 349 L HA -0.166 4.173 4.340 -0.001 0.000 0.205 349 L C 2.318 179.299 176.870 0.186 0.000 1.075 349 L CA 1.403 56.283 54.840 0.067 0.000 0.747 349 L CB -0.424 41.557 42.059 -0.130 0.000 0.903 349 L HN 0.185 nan 8.230 nan 0.000 0.435 350 K N -0.136 120.332 120.400 0.113 0.000 2.362 350 K HA -0.181 4.139 4.320 -0.001 0.000 0.200 350 K C 1.813 178.439 176.600 0.042 0.000 1.046 350 K CA 1.110 57.470 56.287 0.122 0.000 0.952 350 K CB -0.263 32.290 32.500 0.088 0.000 0.753 350 K HN 0.266 nan 8.250 nan 0.000 0.466 351 E N 1.085 121.274 120.200 -0.018 0.000 2.347 351 E HA -0.196 4.154 4.350 -0.001 0.000 0.196 351 E C 1.693 178.190 176.600 -0.173 0.000 1.008 351 E CA 0.865 57.217 56.400 -0.080 0.000 0.852 351 E CB 0.300 29.947 29.700 -0.088 0.000 0.783 351 E HN 0.426 nan 8.360 nan 0.000 0.505 352 Q N -0.958 118.700 119.800 -0.237 0.000 2.442 352 Q HA 0.073 4.412 4.340 -0.001 0.000 0.228 352 Q C 0.566 176.193 176.000 -0.621 0.000 0.902 352 Q CA 0.748 56.209 55.803 -0.569 0.000 0.933 352 Q CB 0.125 28.295 28.738 -0.946 0.000 1.071 352 Q HN 0.215 nan 8.270 nan 0.000 0.562 353 F N -0.059 119.855 119.950 -0.061 0.000 2.654 353 F HA 0.597 5.123 4.527 -0.001 0.000 0.303 353 F C 0.359 176.153 175.800 -0.010 0.000 1.099 353 F CA 0.195 58.188 58.000 -0.011 0.000 1.270 353 F CB 1.358 40.387 39.000 0.049 0.000 1.024 353 F HN 0.075 nan 8.300 nan 0.000 0.548 354 G N 1.480 110.330 108.800 0.084 0.000 3.367 354 G HA2 -0.239 3.721 3.960 -0.001 0.000 0.686 354 G HA3 -0.239 3.721 3.960 -0.001 0.000 0.686 354 G C 0.095 175.030 174.900 0.059 0.000 1.146 354 G CA -0.443 44.691 45.100 0.057 0.000 0.913 354 G HN 0.387 nan 8.290 nan 0.000 0.554 355 N N 1.010 119.728 118.700 0.029 0.000 2.635 355 N HA -0.084 4.656 4.740 -0.001 0.000 0.191 355 N C 1.018 176.548 175.510 0.033 0.000 1.155 355 N CA 0.833 53.901 53.050 0.029 0.000 0.927 355 N CB -0.046 38.449 38.487 0.012 0.000 0.976 355 N HN 0.557 nan 8.380 nan 0.000 0.448 356 N N 0.200 118.922 118.700 0.035 0.000 2.671 356 N HA 0.070 4.810 4.740 -0.001 0.000 0.303 356 N C -1.247 174.284 175.510 0.035 0.000 1.351 356 N CA -0.309 52.758 53.050 0.029 0.000 0.991 356 N CB 0.150 38.650 38.487 0.020 0.000 1.307 356 N HN 0.018 nan 8.380 nan 0.000 0.512 357 K N 0.032 120.461 120.400 0.049 0.000 2.444 357 K HA 0.380 4.700 4.320 -0.001 0.000 0.252 357 K C -0.796 175.834 176.600 0.049 0.000 0.993 357 K CA -0.548 55.768 56.287 0.048 0.000 0.847 357 K CB 1.837 34.383 32.500 0.076 0.000 1.340 357 K HN -0.113 nan 8.250 nan 0.000 0.446 358 T N 1.692 116.265 114.554 0.033 0.000 2.756 358 T HA 0.428 4.778 4.350 -0.001 0.000 0.290 358 T C 0.122 174.854 174.700 0.052 0.000 0.985 358 T CA -0.549 61.571 62.100 0.034 0.000 0.955 358 T CB 0.264 69.135 68.868 0.004 0.000 0.930 358 T HN 0.188 nan 8.240 nan 0.000 0.451 359 I N 4.275 124.908 120.570 0.104 0.000 2.342 359 I HA 0.424 4.593 4.170 -0.001 0.000 0.291 359 I C 0.027 176.204 176.117 0.100 0.000 1.010 359 I CA -0.252 61.117 61.300 0.115 0.000 1.308 359 I CB 0.555 38.630 38.000 0.125 0.000 1.400 359 I HN 0.546 nan 8.210 nan 0.000 0.488 360 I N 6.077 126.633 120.570 -0.024 0.000 2.619 360 I HA 0.403 4.572 4.170 -0.001 0.000 0.292 360 I C -1.200 174.876 176.117 -0.070 0.000 1.100 360 I CA -0.596 60.735 61.300 0.052 0.000 1.043 360 I CB 1.967 39.996 38.000 0.049 0.000 1.239 360 I HN 0.231 nan 8.210 nan 0.000 0.420 361 F N 4.033 124.208 119.950 0.376 0.000 2.482 361 F HA 0.505 5.032 4.527 -0.001 0.000 0.331 361 F C 0.206 176.190 175.800 0.306 0.000 1.115 361 F CA -0.619 57.599 58.000 0.363 0.000 0.955 361 F CB 1.388 40.615 39.000 0.379 0.000 1.136 361 F HN 0.326 nan 8.300 nan 0.000 0.452 362 N N 2.995 121.933 118.700 0.397 0.000 2.240 362 N HA 0.446 5.185 4.740 -0.001 0.000 0.302 362 N C -2.817 172.849 175.510 0.260 0.000 1.106 362 N CA -1.759 51.459 53.050 0.281 0.000 0.778 362 N CB 2.615 41.195 38.487 0.156 0.000 1.431 362 N HN 0.133 nan 8.380 nan 0.000 0.479 363 P HA -0.063 nan 4.420 nan 0.000 0.272 363 P C 0.159 177.500 177.300 0.067 0.000 1.243 363 P CA 0.098 63.304 63.100 0.176 0.000 0.803 363 P CB 0.438 32.243 31.700 0.175 0.000 0.974 364 S N -0.238 115.467 115.700 0.009 0.000 2.569 364 S HA 0.004 4.473 4.470 -0.001 0.000 0.274 364 S C 1.326 175.937 174.600 0.018 0.000 1.353 364 S CA 0.112 58.305 58.200 -0.011 0.000 1.023 364 S CB -0.290 62.899 63.200 -0.017 0.000 0.876 364 S HN 0.319 nan 8.310 nan 0.000 0.540 365 S N 1.739 117.443 115.700 0.007 0.000 2.496 365 S HA 0.400 4.869 4.470 -0.001 0.000 0.224 365 S C 0.731 175.340 174.600 0.015 0.000 0.996 365 S CA 0.484 58.690 58.200 0.011 0.000 0.927 365 S CB -0.288 62.911 63.200 -0.003 0.000 0.774 365 S HN 1.243 nan 8.310 nan 0.000 0.524 366 G N -1.161 107.649 108.800 0.016 0.000 2.361 366 G HA2 0.481 4.440 3.960 -0.001 0.000 0.331 366 G HA3 0.481 4.440 3.960 -0.001 0.000 0.331 366 G C -0.351 174.561 174.900 0.020 0.000 1.324 366 G CA -0.353 44.760 45.100 0.021 0.000 0.984 366 G HN 0.928 nan 8.290 nan 0.000 0.586 367 G N -0.740 108.075 108.800 0.025 0.000 2.306 367 G HA2 0.417 4.377 3.960 -0.001 0.000 0.262 367 G HA3 0.417 4.377 3.960 -0.001 0.000 0.262 367 G C -0.951 173.972 174.900 0.038 0.000 1.263 367 G CA 0.289 45.404 45.100 0.026 0.000 1.088 367 G HN 1.196 nan 8.290 nan 0.000 0.489 368 D N 1.460 121.886 120.400 0.043 0.000 2.449 368 D HA 0.324 4.963 4.640 -0.001 0.000 0.236 368 D C -1.089 175.263 176.300 0.087 0.000 1.149 368 D CA -0.660 53.377 54.000 0.062 0.000 0.878 368 D CB 1.031 41.870 40.800 0.065 0.000 1.198 368 D HN 0.038 nan 8.370 nan 0.000 0.446 369 P HA -0.118 nan 4.420 nan 0.000 0.218 369 P C 0.857 178.288 177.300 0.217 0.000 1.148 369 P CA 1.141 64.351 63.100 0.183 0.000 0.822 369 P CB 0.358 32.182 31.700 0.206 0.000 0.784 370 E N -0.429 119.884 120.200 0.188 0.000 2.118 370 E HA -0.166 4.184 4.350 -0.001 0.000 0.195 370 E C 1.698 178.311 176.600 0.020 0.000 0.992 370 E CA 1.205 57.626 56.400 0.036 0.000 0.804 370 E CB -0.922 28.802 29.700 0.040 0.000 0.741 370 E HN 0.432 nan 8.360 nan 0.000 0.458 371 I N -3.556 117.043 120.570 0.048 0.000 3.783 371 I HA 0.069 4.239 4.170 -0.001 0.000 0.310 371 I C 1.538 177.677 176.117 0.037 0.000 1.274 371 I CA 0.189 61.508 61.300 0.031 0.000 1.294 371 I CB 0.254 38.265 38.000 0.020 0.000 1.051 371 I HN -0.164 nan 8.210 nan 0.000 0.435 372 V N 1.001 120.952 119.914 0.063 0.000 2.407 372 V HA -0.015 4.104 4.120 -0.001 0.000 0.245 372 V C 1.475 177.624 176.094 0.092 0.000 1.041 372 V CA 1.848 64.188 62.300 0.066 0.000 1.040 372 V CB -0.925 30.945 31.823 0.079 0.000 0.671 372 V HN 0.724 nan 8.190 nan 0.000 0.455 373 T N -2.342 112.288 114.554 0.127 0.000 2.948 373 T HA 0.412 4.761 4.350 -0.001 0.000 0.285 373 T C -0.314 174.496 174.700 0.183 0.000 1.019 373 T CA -0.505 61.700 62.100 0.174 0.000 1.013 373 T CB 1.382 70.375 68.868 0.209 0.000 1.117 373 T HN 0.336 nan 8.240 nan 0.000 0.533 374 H N 1.426 120.588 119.070 0.152 0.000 3.004 374 H HA 0.480 5.035 4.556 -0.001 0.000 0.267 374 H C 0.040 175.497 175.328 0.215 0.000 1.165 374 H CA -0.440 55.715 56.048 0.178 0.000 1.450 374 H CB -0.459 29.428 29.762 0.208 0.000 1.488 374 H HN 0.761 nan 8.280 nan 0.000 0.478 375 S N 4.710 120.326 115.700 -0.141 0.000 2.593 375 S HA 0.775 5.245 4.470 -0.001 0.000 0.297 375 S C -0.783 173.715 174.600 -0.170 0.000 1.112 375 S CA -0.606 57.375 58.200 -0.366 0.000 1.043 375 S CB 1.432 64.276 63.200 -0.592 0.000 1.054 375 S HN 0.624 nan 8.310 nan 0.000 0.516 376 F N -1.586 118.201 119.950 -0.271 0.000 2.799 376 F HA 0.569 5.096 4.527 -0.001 0.000 0.316 376 F C -1.458 174.331 175.800 -0.018 0.000 1.155 376 F CA -1.144 56.768 58.000 -0.148 0.000 0.916 376 F CB 0.879 39.752 39.000 -0.212 0.000 1.294 376 F HN 0.622 nan 8.300 nan 0.000 0.447 377 N N 1.190 119.951 118.700 0.101 0.000 2.400 377 N HA 0.538 5.277 4.740 -0.001 0.000 0.288 377 N C -1.851 173.712 175.510 0.088 0.000 1.024 377 N CA -0.084 52.916 53.050 -0.083 0.000 0.894 377 N CB 1.973 40.383 38.487 -0.128 0.000 1.173 377 N HN 0.945 nan 8.380 nan 0.000 0.487 378 c N 2.035 120.684 118.600 0.081 0.000 2.547 378 c HA 0.646 5.216 4.570 -0.001 0.000 0.313 378 c C 1.325 175.443 174.090 0.047 0.000 1.191 378 c CA 0.466 56.868 56.329 0.121 0.000 1.474 378 c CB -0.000 42.619 42.510 0.182 0.000 2.081 378 c HN 0.943 nan 8.230 nan 0.000 0.476 379 G N 3.290 112.084 108.800 -0.009 0.000 2.337 379 G HA2 0.074 4.034 3.960 -0.001 0.000 0.290 379 G HA3 0.074 4.034 3.960 -0.001 0.000 0.290 379 G C 1.325 176.159 174.900 -0.111 0.000 1.003 379 G CA 1.600 46.676 45.100 -0.040 0.000 0.825 379 G HN 2.709 nan 8.290 nan 0.000 0.509 380 G N -2.087 106.577 108.800 -0.227 0.000 2.195 380 G HA2 -0.220 3.740 3.960 -0.001 0.000 0.246 380 G HA3 -0.220 3.740 3.960 -0.001 0.000 0.246 380 G C 0.082 174.735 174.900 -0.411 0.000 0.984 380 G CA 0.743 45.629 45.100 -0.356 0.000 0.633 380 G HN 0.859 nan 8.290 nan 0.000 0.525 381 E N -0.233 119.793 120.200 -0.290 0.000 2.204 381 E HA 0.614 4.964 4.350 -0.001 0.000 0.276 381 E C -0.593 175.779 176.600 -0.381 0.000 0.974 381 E CA -0.781 55.454 56.400 -0.275 0.000 0.815 381 E CB 0.818 30.400 29.700 -0.196 0.000 1.119 381 E HN 0.145 nan 8.360 nan 0.000 0.393 382 F N 2.041 121.892 119.950 -0.166 0.000 2.404 382 F HA 0.294 4.821 4.527 -0.000 0.000 0.358 382 F C 0.244 175.933 175.800 -0.186 0.000 1.120 382 F CA -0.456 57.476 58.000 -0.114 0.000 1.144 382 F CB 0.256 39.270 39.000 0.023 0.000 1.133 382 F HN 0.271 nan 8.300 nan 0.000 0.495 383 F N 2.511 122.221 119.950 -0.401 0.000 2.399 383 F HA 0.470 4.997 4.527 -0.001 0.000 0.328 383 F C -0.654 174.895 175.800 -0.419 0.000 1.084 383 F CA -0.778 56.933 58.000 -0.481 0.000 1.053 383 F CB 0.997 39.279 39.000 -1.196 0.000 1.209 383 F HN 0.235 nan 8.300 nan 0.000 0.502 384 Y N 1.365 121.624 120.300 -0.069 0.000 2.373 384 Y HA 0.413 4.963 4.550 -0.001 0.000 0.327 384 Y C -0.742 175.207 175.900 0.082 0.000 1.036 384 Y CA -1.250 56.850 58.100 -0.001 0.000 1.265 384 Y CB 1.338 39.795 38.460 -0.005 0.000 1.108 384 Y HN 0.434 nan 8.280 nan 0.000 0.471 385 c N 2.826 121.582 118.600 0.261 0.000 2.351 385 c HA 0.361 4.931 4.570 -0.001 0.000 0.326 385 c C 0.373 174.608 174.090 0.241 0.000 1.272 385 c CA -1.210 55.278 56.329 0.266 0.000 1.650 385 c CB 0.882 43.601 42.510 0.349 0.000 2.257 385 c HN 0.772 nan 8.230 nan 0.000 0.505 386 N N 1.661 120.468 118.700 0.179 0.000 2.431 386 N HA -0.002 4.737 4.740 -0.001 0.000 0.265 386 N C 0.872 176.490 175.510 0.180 0.000 1.184 386 N CA 0.269 53.419 53.050 0.167 0.000 0.943 386 N CB 0.944 39.504 38.487 0.122 0.000 1.080 386 N HN 0.856 nan 8.380 nan 0.000 0.477 387 S N 1.437 117.280 115.700 0.238 0.000 2.572 387 S HA 0.032 4.501 4.470 -0.001 0.000 0.228 387 S C 1.370 176.174 174.600 0.339 0.000 0.963 387 S CA -0.294 58.073 58.200 0.279 0.000 0.939 387 S CB -0.011 63.474 63.200 0.475 0.000 0.804 387 S HN 0.480 nan 8.310 nan 0.000 0.480 388 T N 3.130 117.839 114.554 0.258 0.000 2.665 388 T HA -0.206 4.143 4.350 -0.001 0.000 0.268 388 T C 1.773 176.600 174.700 0.212 0.000 1.035 388 T CA 1.949 64.201 62.100 0.253 0.000 1.151 388 T CB -0.422 68.551 68.868 0.175 0.000 0.862 388 T HN 0.555 nan 8.240 nan 0.000 0.438 389 Q N 0.094 119.972 119.800 0.129 0.000 2.297 389 Q HA 0.003 4.342 4.340 -0.001 0.000 0.208 389 Q C 2.022 178.044 176.000 0.036 0.000 0.981 389 Q CA 0.906 56.758 55.803 0.083 0.000 0.876 389 Q CB -0.277 28.487 28.738 0.043 0.000 0.921 389 Q HN 0.510 nan 8.270 nan 0.000 0.446 390 L N -1.194 119.983 121.223 -0.078 0.000 2.558 390 L HA 0.076 4.416 4.340 -0.001 0.000 0.225 390 L C 0.119 176.642 176.870 -0.579 0.000 1.128 390 L CA 0.124 54.769 54.840 -0.325 0.000 0.868 390 L CB 0.389 41.986 42.059 -0.770 0.000 1.006 390 L HN 0.112 nan 8.230 nan 0.000 0.454 391 F N -1.028 119.060 119.950 0.230 0.000 2.623 391 F HA 0.253 4.780 4.527 -0.001 0.000 0.361 391 F C 0.138 176.108 175.800 0.283 0.000 1.469 391 F CA -0.237 57.910 58.000 0.245 0.000 1.126 391 F CB 0.939 40.075 39.000 0.226 0.000 1.221 391 F HN -0.312 nan 8.300 nan 0.000 0.536 392 T N -0.035 114.738 114.554 0.366 0.000 3.133 392 T HA 0.160 4.510 4.350 -0.001 0.000 0.368 392 T C -1.272 173.665 174.700 0.395 0.000 1.190 392 T CA -0.385 61.915 62.100 0.334 0.000 1.282 392 T CB 0.525 69.532 68.868 0.231 0.000 1.042 392 T HN 0.331 nan 8.240 nan 0.000 0.536 413 N N 1.500 120.203 118.700 0.005 0.000 2.504 413 N HA 0.341 5.080 4.740 -0.001 0.000 0.280 413 N C -1.339 174.165 175.510 -0.010 0.000 1.052 413 N CA -0.261 52.785 53.050 -0.007 0.000 0.887 413 N CB 1.241 39.721 38.487 -0.013 0.000 1.323 413 N HN 0.377 nan 8.380 nan 0.000 0.509 414 I N 2.474 123.029 120.570 -0.025 0.000 2.416 414 I HA 0.118 4.288 4.170 -0.001 0.000 0.288 414 I C 0.201 176.297 176.117 -0.034 0.000 1.051 414 I CA 0.075 61.355 61.300 -0.034 0.000 1.375 414 I CB 1.063 39.011 38.000 -0.086 0.000 1.407 414 I HN 0.317 nan 8.210 nan 0.000 0.516 415 T N 7.738 122.296 114.554 0.006 0.000 2.788 415 T HA 0.495 4.845 4.350 -0.001 0.000 0.296 415 T C -0.129 174.637 174.700 0.110 0.000 1.009 415 T CA -0.501 61.631 62.100 0.054 0.000 0.949 415 T CB 0.596 69.491 68.868 0.045 0.000 0.946 415 T HN 0.273 nan 8.240 nan 0.000 0.453 416 L N 5.335 126.617 121.223 0.098 0.000 2.307 416 L HA 0.443 4.783 4.340 -0.001 0.000 0.282 416 L C -2.340 174.595 176.870 0.108 0.000 1.051 416 L CA -2.478 52.418 54.840 0.094 0.000 0.804 416 L CB 1.167 43.260 42.059 0.056 0.000 1.197 416 L HN 0.275 nan 8.230 nan 0.000 0.431 417 P HA 0.222 nan 4.420 nan 0.000 0.281 417 P C -1.071 176.212 177.300 -0.029 0.000 1.252 417 P CA -0.355 62.658 63.100 -0.145 0.000 0.778 417 P CB 0.859 32.508 31.700 -0.085 0.000 0.895 418 c N 3.217 121.789 118.600 -0.046 0.000 3.044 418 c HA 0.800 5.369 4.570 -0.001 0.000 0.315 418 c C -0.086 174.034 174.090 0.049 0.000 1.320 418 c CA -0.516 55.876 56.329 0.106 0.000 1.582 418 c CB 2.371 45.043 42.510 0.269 0.000 2.039 418 c HN 0.601 nan 8.230 nan 0.000 0.466 419 R N 0.452 120.993 120.500 0.068 0.000 2.739 419 R HA 0.765 5.104 4.340 -0.001 0.000 0.271 419 R C -2.153 174.087 176.300 -0.099 0.000 1.010 419 R CA -0.557 55.522 56.100 -0.033 0.000 0.897 419 R CB 1.288 31.550 30.300 -0.062 0.000 1.236 419 R HN 0.818 nan 8.270 nan 0.000 0.466 420 I N 3.156 123.611 120.570 -0.192 0.000 2.406 420 I HA 0.375 4.544 4.170 -0.001 0.000 0.290 420 I C -0.373 175.643 176.117 -0.168 0.000 0.999 420 I CA -0.810 60.332 61.300 -0.264 0.000 1.124 420 I CB 2.019 39.774 38.000 -0.407 0.000 1.289 420 I HN 0.455 nan 8.210 nan 0.000 0.441 421 K N 4.578 124.904 120.400 -0.123 0.000 2.221 421 K HA 0.468 4.788 4.320 -0.001 0.000 0.243 421 K C -0.214 176.386 176.600 -0.001 0.000 0.968 421 K CA -0.735 55.469 56.287 -0.137 0.000 0.846 421 K CB 2.073 34.373 32.500 -0.333 0.000 1.141 421 K HN 0.365 nan 8.250 nan 0.000 0.434 422 Q N 0.283 120.084 119.800 0.003 0.000 2.442 422 Q HA 0.269 4.609 4.340 -0.001 0.000 0.228 422 Q C -0.040 176.021 176.000 0.101 0.000 0.902 422 Q CA 0.624 56.483 55.803 0.093 0.000 0.933 422 Q CB 0.564 29.337 28.738 0.059 0.000 1.071 422 Q HN 0.472 nan 8.270 nan 0.000 0.562 423 I N 2.504 123.080 120.570 0.011 0.000 2.331 423 I HA 0.356 4.525 4.170 -0.001 0.000 0.292 423 I C -0.041 176.056 176.117 -0.032 0.000 0.998 423 I CA -0.642 60.654 61.300 -0.007 0.000 1.267 423 I CB 0.760 38.741 38.000 -0.032 0.000 1.386 423 I HN 0.137 nan 8.210 nan 0.000 0.476 424 I N 2.905 123.465 120.570 -0.015 0.000 3.458 424 I HA 0.550 4.719 4.170 -0.001 0.000 0.316 424 I C -1.348 174.775 176.117 0.011 0.000 1.202 424 I CA -1.112 60.185 61.300 -0.004 0.000 0.929 424 I CB 2.179 40.141 38.000 -0.065 0.000 1.340 424 I HN 0.283 nan 8.210 nan 0.000 0.481 425 N N 2.352 121.080 118.700 0.047 0.000 2.456 425 N HA 0.498 5.237 4.740 -0.001 0.000 0.288 425 N C -0.785 174.756 175.510 0.052 0.000 1.059 425 N CA -0.433 52.644 53.050 0.046 0.000 0.946 425 N CB 1.757 40.284 38.487 0.067 0.000 1.150 425 N HN 0.559 nan 8.380 nan 0.000 0.479 426 M N 1.078 120.699 119.600 0.035 0.000 2.228 426 M HA 0.186 4.665 4.480 -0.001 0.000 0.326 426 M C 1.343 177.689 176.300 0.077 0.000 1.122 426 M CA -0.189 55.124 55.300 0.023 0.000 1.161 426 M CB 1.076 33.639 32.600 -0.061 0.000 1.437 426 M HN 0.705 nan 8.290 nan 0.000 0.465 427 W N -0.131 121.180 121.300 0.019 0.000 2.842 427 W HA 0.134 4.793 4.660 -0.001 0.000 0.267 427 W C 0.912 177.432 176.519 0.001 0.000 1.219 427 W CA 0.025 57.367 57.345 -0.006 0.000 1.458 427 W CB -0.424 29.006 29.460 -0.049 0.000 1.006 427 W HN 0.582 nan 8.180 nan 0.000 0.603 428 Q N 1.948 121.195 119.800 -0.922 0.000 2.119 428 Q HA -0.088 4.251 4.340 -0.001 0.000 0.201 428 Q C 0.474 176.304 176.000 -0.283 0.000 0.972 428 Q CA 1.993 57.254 55.803 -0.904 0.000 0.847 428 Q CB -0.020 28.076 28.738 -1.069 0.000 0.903 428 Q HN 0.606 nan 8.270 nan 0.000 0.433 429 E N -2.289 117.796 120.200 -0.192 0.000 2.445 429 E HA 0.450 4.799 4.350 -0.001 0.000 0.279 429 E C -1.243 175.336 176.600 -0.036 0.000 1.018 429 E CA -0.952 55.405 56.400 -0.071 0.000 0.816 429 E CB 1.152 30.806 29.700 -0.078 0.000 1.356 429 E HN -0.222 nan 8.360 nan 0.000 0.462 430 V N 0.891 120.799 119.914 -0.010 0.000 2.479 430 V HA 0.590 4.709 4.120 -0.001 0.000 0.281 430 V C 0.626 176.713 176.094 -0.011 0.000 1.031 430 V CA 1.191 63.491 62.300 0.001 0.000 1.038 430 V CB -0.235 31.592 31.823 0.006 0.000 0.981 430 V HN 0.882 nan 8.190 nan 0.000 0.478 431 G N 4.940 113.735 108.800 -0.008 0.000 2.337 431 G HA2 0.302 4.262 3.960 -0.001 0.000 0.298 431 G HA3 0.302 4.262 3.960 -0.001 0.000 0.298 431 G C -1.577 173.315 174.900 -0.012 0.000 1.335 431 G CA -0.999 44.092 45.100 -0.015 0.000 0.875 431 G HN 0.506 nan 8.290 nan 0.000 0.579 432 K N -0.509 119.879 120.400 -0.020 0.000 2.259 432 K HA 0.833 5.153 4.320 -0.001 0.000 0.249 432 K C -0.357 176.218 176.600 -0.042 0.000 0.942 432 K CA -0.466 55.808 56.287 -0.021 0.000 0.816 432 K CB 2.394 34.883 32.500 -0.020 0.000 1.155 432 K HN 1.070 nan 8.250 nan 0.000 0.428 433 A N 2.180 124.974 122.820 -0.044 0.000 2.539 433 A HA 0.644 4.964 4.320 -0.001 0.000 0.296 433 A C -1.529 175.990 177.584 -0.109 0.000 1.073 433 A CA -0.759 51.207 52.037 -0.119 0.000 0.700 433 A CB 1.725 20.627 19.000 -0.164 0.000 1.296 433 A HN 0.754 nan 8.150 nan 0.000 0.405 434 M N 2.337 121.820 119.600 -0.196 0.000 2.134 434 M HA 0.584 5.064 4.480 -0.001 0.000 0.310 434 M C -2.009 174.177 176.300 -0.190 0.000 0.966 434 M CA -0.373 54.868 55.300 -0.099 0.000 0.922 434 M CB 0.754 33.313 32.600 -0.067 0.000 1.537 434 M HN 0.736 nan 8.290 nan 0.000 0.424 435 Y N 2.124 122.437 120.300 0.021 0.000 2.432 435 Y HA 0.675 5.225 4.550 -0.001 0.000 0.322 435 Y C 0.756 176.686 175.900 0.049 0.000 1.246 435 Y CA -0.395 57.750 58.100 0.075 0.000 1.268 435 Y CB 1.165 39.737 38.460 0.187 0.000 1.276 435 Y HN 0.755 nan 8.280 nan 0.000 0.499 436 A N 2.534 125.467 122.820 0.189 0.000 2.406 436 A HA 0.412 4.732 4.320 -0.001 0.000 0.243 436 A C -2.435 175.210 177.584 0.101 0.000 1.082 436 A CA -1.326 50.773 52.037 0.103 0.000 0.786 436 A CB -0.581 18.464 19.000 0.075 0.000 1.029 436 A HN 0.500 nan 8.150 nan 0.000 0.495 437 P HA 0.248 nan 4.420 nan 0.000 0.270 437 P C -2.464 174.851 177.300 0.026 0.000 1.223 437 P CA -0.750 62.370 63.100 0.033 0.000 0.785 437 P CB -0.302 31.408 31.700 0.016 0.000 0.923 438 P HA 0.052 nan 4.420 nan 0.000 0.268 438 P C 0.836 178.138 177.300 0.003 0.000 1.205 438 P CA 0.107 63.205 63.100 -0.004 0.000 0.771 438 P CB 0.179 31.864 31.700 -0.025 0.000 0.858 439 I N 0.872 121.444 120.570 0.004 0.000 2.146 439 I HA 0.007 4.177 4.170 -0.001 0.000 0.231 439 I C 1.311 177.432 176.117 0.006 0.000 1.063 439 I CA 0.512 61.816 61.300 0.006 0.000 1.340 439 I CB -0.670 37.332 38.000 0.004 0.000 1.100 439 I HN 0.168 nan 8.210 nan 0.000 0.403 440 R N 1.403 121.908 120.500 0.008 0.000 2.734 440 R HA 0.077 4.416 4.340 -0.001 0.000 0.266 440 R C 1.336 177.644 176.300 0.013 0.000 1.044 440 R CA 0.709 56.816 56.100 0.012 0.000 1.128 440 R CB 0.781 31.091 30.300 0.016 0.000 1.010 440 R HN 0.498 nan 8.270 nan 0.000 0.461 441 G N 1.556 110.365 108.800 0.014 0.000 2.434 441 G HA2 -0.239 3.720 3.960 -0.001 0.000 0.214 441 G HA3 -0.239 3.720 3.960 -0.001 0.000 0.214 441 G C 0.143 175.057 174.900 0.023 0.000 1.202 441 G CA 0.376 45.485 45.100 0.015 0.000 0.788 441 G HN 0.586 nan 8.290 nan 0.000 0.539 442 Q N 0.902 120.721 119.800 0.033 0.000 2.314 442 Q HA 0.433 4.772 4.340 -0.001 0.000 0.259 442 Q C -0.835 175.204 176.000 0.065 0.000 0.951 442 Q CA -0.773 55.060 55.803 0.051 0.000 0.909 442 Q CB 1.058 29.826 28.738 0.051 0.000 1.236 442 Q HN 0.336 nan 8.270 nan 0.000 0.444 443 I N 1.773 122.401 120.570 0.097 0.000 2.354 443 I HA 0.515 4.684 4.170 -0.001 0.000 0.286 443 I C -0.652 175.592 176.117 0.212 0.000 1.007 443 I CA -0.667 60.715 61.300 0.137 0.000 1.167 443 I CB 0.847 38.933 38.000 0.144 0.000 1.320 443 I HN 0.605 nan 8.210 nan 0.000 0.458 444 R N 4.167 124.750 120.500 0.138 0.000 2.540 444 R HA 0.697 5.036 4.340 -0.001 0.000 0.287 444 R C -1.041 175.293 176.300 0.056 0.000 0.980 444 R CA -0.490 55.672 56.100 0.104 0.000 0.966 444 R CB 2.282 32.617 30.300 0.059 0.000 1.106 444 R HN 0.773 nan 8.270 nan 0.000 0.480 445 c N 1.425 120.011 118.600 -0.024 0.000 2.481 445 c HA 0.508 5.077 4.570 -0.001 0.000 0.324 445 c C -0.399 173.629 174.090 -0.102 0.000 1.170 445 c CA -0.321 55.955 56.329 -0.089 0.000 1.361 445 c CB 1.399 43.771 42.510 -0.229 0.000 1.977 445 c HN 0.821 nan 8.230 nan 0.000 0.459 446 S N 4.259 119.910 115.700 -0.081 0.000 2.498 446 S HA 0.866 5.335 4.470 -0.001 0.000 0.317 446 S C -0.539 174.002 174.600 -0.099 0.000 1.090 446 S CA -0.181 57.969 58.200 -0.083 0.000 1.089 446 S CB 0.891 64.061 63.200 -0.051 0.000 0.997 446 S HN 0.905 nan 8.310 nan 0.000 0.470 447 S N 3.844 119.465 115.700 -0.131 0.000 2.627 447 S HA 0.557 5.026 4.470 -0.001 0.000 0.283 447 S C -1.315 173.217 174.600 -0.114 0.000 1.127 447 S CA -1.027 57.094 58.200 -0.132 0.000 0.863 447 S CB 1.414 64.488 63.200 -0.211 0.000 1.121 447 S HN 0.765 nan 8.310 nan 0.000 0.479 448 N N 1.527 120.177 118.700 -0.084 0.000 2.417 448 N HA 0.439 5.178 4.740 -0.001 0.000 0.274 448 N C -1.091 174.384 175.510 -0.059 0.000 0.987 448 N CA -0.282 52.732 53.050 -0.060 0.000 0.912 448 N CB 1.154 39.625 38.487 -0.027 0.000 1.177 448 N HN 0.513 nan 8.380 nan 0.000 0.490 449 I N 2.047 122.578 120.570 -0.064 0.000 2.363 449 I HA 0.028 4.198 4.170 -0.001 0.000 0.292 449 I C 1.685 177.808 176.117 0.011 0.000 1.075 449 I CA 0.045 61.319 61.300 -0.043 0.000 1.333 449 I CB 0.516 38.488 38.000 -0.048 0.000 1.415 449 I HN 0.551 nan 8.210 nan 0.000 0.502 450 T N 1.071 115.636 114.554 0.018 0.000 3.015 450 T HA 0.348 4.697 4.350 -0.001 0.000 0.250 450 T C 0.729 175.448 174.700 0.032 0.000 1.057 450 T CA 0.128 62.246 62.100 0.030 0.000 1.066 450 T CB 0.606 69.499 68.868 0.042 0.000 0.959 450 T HN 0.653 nan 8.240 nan 0.000 0.488 451 G N 0.418 109.242 108.800 0.040 0.000 2.749 451 G HA2 0.651 4.610 3.960 -0.001 0.000 0.300 451 G HA3 0.651 4.610 3.960 -0.001 0.000 0.300 451 G C -2.363 172.572 174.900 0.059 0.000 1.352 451 G CA -0.941 44.182 45.100 0.038 0.000 0.789 451 G HN 0.257 nan 8.290 nan 0.000 0.509 452 L N -1.147 120.111 121.223 0.060 0.000 2.540 452 L HA 0.587 4.926 4.340 -0.001 0.000 0.256 452 L C -0.856 176.058 176.870 0.073 0.000 1.001 452 L CA -0.365 54.532 54.840 0.094 0.000 0.843 452 L CB 2.288 44.431 42.059 0.140 0.000 1.436 452 L HN 0.439 nan 8.230 nan 0.000 0.410 453 L N 2.893 124.158 121.223 0.070 0.000 2.319 453 L HA 0.658 4.998 4.340 -0.001 0.000 0.281 453 L C -0.939 175.962 176.870 0.052 0.000 1.005 453 L CA -0.268 54.601 54.840 0.048 0.000 0.828 453 L CB 1.235 43.305 42.059 0.019 0.000 1.227 453 L HN 0.380 nan 8.230 nan 0.000 0.415 454 L N 2.317 123.590 121.223 0.083 0.000 2.301 454 L HA 0.771 5.111 4.340 -0.001 0.000 0.264 454 L C -0.009 176.927 176.870 0.110 0.000 1.016 454 L CA -0.619 54.294 54.840 0.123 0.000 0.821 454 L CB 2.614 44.810 42.059 0.229 0.000 1.346 454 L HN 0.560 nan 8.230 nan 0.000 0.429 455 T N -1.548 113.074 114.554 0.114 0.000 2.909 455 T HA 0.585 4.935 4.350 -0.001 0.000 0.299 455 T C -0.804 173.914 174.700 0.029 0.000 1.073 455 T CA -0.911 61.218 62.100 0.048 0.000 0.999 455 T CB 2.459 71.322 68.868 -0.008 0.000 1.098 455 T HN 0.616 nan 8.240 nan 0.000 0.477 456 R N 0.994 121.449 120.500 -0.074 0.000 2.637 456 R HA 0.492 4.832 4.340 -0.001 0.000 0.291 456 R C -1.355 174.779 176.300 -0.276 0.000 0.963 456 R CA -0.618 55.288 56.100 -0.322 0.000 0.901 456 R CB 0.986 31.019 30.300 -0.445 0.000 1.160 456 R HN 0.661 nan 8.270 nan 0.000 0.457 457 D N 2.237 122.437 120.400 -0.333 0.000 2.312 457 D HA 0.310 4.949 4.640 -0.001 0.000 0.252 457 D C 0.216 176.373 176.300 -0.239 0.000 1.150 457 D CA 0.216 54.081 54.000 -0.226 0.000 0.870 457 D CB 1.807 42.488 40.800 -0.199 0.000 1.153 457 D HN 0.719 nan 8.370 nan 0.000 0.457 458 G N 0.113 108.816 108.800 -0.163 0.000 3.291 458 G HA2 0.720 4.679 3.960 -0.001 0.000 0.173 458 G HA3 0.720 4.679 3.960 -0.001 0.000 0.173 458 G C 0.206 175.051 174.900 -0.092 0.000 1.099 458 G CA 0.030 45.046 45.100 -0.139 0.000 0.794 458 G HN 0.813 nan 8.290 nan 0.000 0.651 459 G N -0.763 107.998 108.800 -0.065 0.000 2.728 459 G HA2 -0.143 3.817 3.960 -0.001 0.000 0.294 459 G HA3 -0.143 3.817 3.960 -0.001 0.000 0.294 459 G C 0.058 174.933 174.900 -0.042 0.000 1.342 459 G CA 0.141 45.213 45.100 -0.046 0.000 0.866 459 G HN 0.704 nan 8.290 nan 0.000 0.534 460 K N 0.389 120.770 120.400 -0.032 0.000 2.790 460 K HA 0.166 4.485 4.320 -0.001 0.000 0.229 460 K C 0.747 177.328 176.600 -0.032 0.000 1.040 460 K CA 0.347 56.617 56.287 -0.027 0.000 1.211 460 K CB 0.046 32.535 32.500 -0.019 0.000 1.002 460 K HN 0.529 nan 8.250 nan 0.000 0.479 461 D N 0.564 120.938 120.400 -0.043 0.000 2.158 461 D HA -0.056 4.584 4.640 -0.001 0.000 0.275 461 D C 0.181 176.453 176.300 -0.046 0.000 1.170 461 D CA 0.274 54.246 54.000 -0.046 0.000 1.007 461 D CB 0.395 41.159 40.800 -0.060 0.000 1.144 461 D HN -0.049 nan 8.370 nan 0.000 0.509 462 T N -1.258 113.265 114.554 -0.053 0.000 2.913 462 T HA 0.416 4.766 4.350 -0.001 0.000 0.297 462 T C -0.481 174.183 174.700 -0.059 0.000 1.029 462 T CA -0.457 61.613 62.100 -0.049 0.000 1.104 462 T CB -0.137 68.701 68.868 -0.049 0.000 0.964 462 T HN 0.475 nan 8.240 nan 0.000 0.532 463 N N 1.189 119.862 118.700 -0.046 0.000 2.966 463 N HA 0.749 5.489 4.740 -0.001 0.000 0.314 463 N C 0.898 176.387 175.510 -0.036 0.000 1.397 463 N CA -0.340 52.683 53.050 -0.045 0.000 0.776 463 N CB 0.651 39.122 38.487 -0.028 0.000 1.576 463 N HN 0.794 nan 8.380 nan 0.000 0.592 464 G N -1.734 107.051 108.800 -0.026 0.000 2.284 464 G HA2 -0.220 3.739 3.960 -0.001 0.000 0.230 464 G HA3 -0.220 3.739 3.960 -0.001 0.000 0.230 464 G C 0.049 174.938 174.900 -0.018 0.000 1.021 464 G CA 0.681 45.772 45.100 -0.015 0.000 0.619 464 G HN 1.296 nan 8.290 nan 0.000 0.510 465 T N -1.897 112.632 114.554 -0.041 0.000 2.883 465 T HA 0.724 5.074 4.350 -0.001 0.000 0.301 465 T C -1.529 173.103 174.700 -0.114 0.000 1.158 465 T CA -0.569 61.501 62.100 -0.051 0.000 1.007 465 T CB 3.246 72.086 68.868 -0.047 0.000 1.186 465 T HN 0.184 nan 8.240 nan 0.000 0.499 466 E N 1.165 121.280 120.200 -0.142 0.000 2.266 466 E HA 0.551 4.901 4.350 -0.001 0.000 0.268 466 E C -0.836 175.512 176.600 -0.420 0.000 0.879 466 E CA -0.679 55.507 56.400 -0.357 0.000 0.762 466 E CB 2.618 32.061 29.700 -0.428 0.000 1.199 466 E HN 0.691 nan 8.360 nan 0.000 0.422 467 I N 2.449 122.656 120.570 -0.606 0.000 2.406 467 I HA 0.398 4.567 4.170 -0.001 0.000 0.290 467 I C -0.765 174.948 176.117 -0.673 0.000 0.999 467 I CA -0.729 60.311 61.300 -0.433 0.000 1.124 467 I CB 0.811 38.675 38.000 -0.227 0.000 1.289 467 I HN 0.274 nan 8.210 nan 0.000 0.441 468 F N 4.849 124.694 119.950 -0.175 0.000 2.520 468 F HA 0.627 5.153 4.527 -0.001 0.000 0.322 468 F C 0.214 176.066 175.800 0.087 0.000 1.103 468 F CA -0.658 57.306 58.000 -0.060 0.000 0.926 468 F CB 1.623 40.586 39.000 -0.061 0.000 1.154 468 F HN 0.271 nan 8.300 nan 0.000 0.453 469 R N 1.908 122.520 120.500 0.186 0.000 2.854 469 R HA 0.542 4.881 4.340 -0.001 0.000 0.271 469 R C -2.877 173.385 176.300 -0.063 0.000 0.996 469 R CA -2.253 53.890 56.100 0.071 0.000 0.961 469 R CB 1.606 31.911 30.300 0.008 0.000 1.182 469 R HN 0.248 nan 8.270 nan 0.000 0.479 470 P HA 0.056 nan 4.420 nan 0.000 0.268 470 P C -0.481 176.706 177.300 -0.187 0.000 1.204 470 P CA 0.187 62.988 63.100 -0.498 0.000 0.768 470 P CB 0.866 32.047 31.700 -0.864 0.000 0.842 471 G N 0.804 109.542 108.800 -0.103 0.000 3.217 471 G HA2 0.781 4.741 3.960 -0.001 0.000 0.213 471 G HA3 0.781 4.741 3.960 -0.001 0.000 0.213 471 G C -0.314 174.569 174.900 -0.029 0.000 1.294 471 G CA -0.624 44.449 45.100 -0.045 0.000 0.987 471 G HN 0.793 nan 8.290 nan 0.000 0.584 472 G N -3.315 105.472 108.800 -0.023 0.000 2.462 472 G HA2 0.504 4.464 3.960 -0.001 0.000 0.685 472 G HA3 0.504 4.464 3.960 -0.001 0.000 0.685 472 G C 0.571 175.453 174.900 -0.030 0.000 1.295 472 G CA 0.762 45.844 45.100 -0.030 0.000 0.941 472 G HN 2.482 nan 8.290 nan 0.000 0.554 473 G N -0.731 108.042 108.800 -0.045 0.000 3.180 473 G HA2 0.110 4.070 3.960 -0.001 0.000 0.197 473 G HA3 0.110 4.070 3.960 -0.001 0.000 0.197 473 G C 0.103 174.984 174.900 -0.031 0.000 1.149 473 G CA 0.955 46.044 45.100 -0.020 0.000 0.847 473 G HN 1.729 nan 8.290 nan 0.000 0.469 474 D N 2.021 122.383 120.400 -0.063 0.000 2.393 474 D HA 0.485 5.125 4.640 -0.001 0.000 0.232 474 D C 1.916 178.083 176.300 -0.222 0.000 1.192 474 D CA -0.488 53.456 54.000 -0.094 0.000 0.882 474 D CB 0.426 41.177 40.800 -0.081 0.000 1.038 474 D HN 0.044 nan 8.370 nan 0.000 0.499 475 M N 2.884 122.319 119.600 -0.276 0.000 2.539 475 M HA -0.064 4.416 4.480 -0.001 0.000 0.261 475 M C 1.621 177.272 176.300 -1.081 0.000 1.069 475 M CA 0.901 55.779 55.300 -0.703 0.000 1.081 475 M CB -0.546 31.666 32.600 -0.647 0.000 1.412 475 M HN 0.430 nan 8.290 nan 0.000 0.482 476 R N 0.154 120.283 120.500 -0.618 0.000 2.115 476 R HA -0.123 4.217 4.340 -0.001 0.000 0.230 476 R C 1.455 177.598 176.300 -0.262 0.000 1.111 476 R CA 1.080 56.925 56.100 -0.425 0.000 0.976 476 R CB -0.262 29.889 30.300 -0.250 0.000 0.870 476 R HN 0.427 nan 8.270 nan 0.000 0.445 477 D N 0.144 120.406 120.400 -0.231 0.000 2.269 477 D HA -0.079 4.561 4.640 -0.001 0.000 0.208 477 D C 1.293 177.519 176.300 -0.124 0.000 0.963 477 D CA 0.745 54.691 54.000 -0.090 0.000 0.864 477 D CB -0.156 40.630 40.800 -0.024 0.000 0.936 477 D HN 0.305 nan 8.370 nan 0.000 0.505 478 N N 0.153 118.655 118.700 -0.331 0.000 2.171 478 N HA -0.104 4.635 4.740 -0.001 0.000 0.184 478 N C 1.946 177.533 175.510 0.128 0.000 1.021 478 N CA 0.742 53.648 53.050 -0.241 0.000 0.854 478 N CB -0.162 37.961 38.487 -0.608 0.000 0.994 478 N HN 0.404 nan 8.380 nan 0.000 0.426 479 W N 1.646 122.975 121.300 0.047 0.000 2.402 479 W HA 0.002 4.661 4.660 -0.001 0.000 0.286 479 W C 2.512 179.074 176.519 0.072 0.000 1.221 479 W CA -0.368 57.019 57.345 0.070 0.000 1.257 479 W CB -0.149 29.357 29.460 0.077 0.000 1.120 479 W HN 0.019 nan 8.180 nan 0.000 0.551 480 R N 0.950 121.587 120.500 0.229 0.000 2.073 480 R HA -0.164 4.176 4.340 -0.001 0.000 0.234 480 R C 2.462 178.844 176.300 0.137 0.000 1.134 480 R CA 2.069 58.225 56.100 0.092 0.000 0.952 480 R CB -0.955 29.292 30.300 -0.089 0.000 0.850 480 R HN 0.143 nan 8.270 nan 0.000 0.433 481 S N 0.628 116.400 115.700 0.121 0.000 2.462 481 S HA -0.139 4.331 4.470 -0.001 0.000 0.243 481 S C 1.418 176.215 174.600 0.328 0.000 1.003 481 S CA 1.163 59.449 58.200 0.143 0.000 0.970 481 S CB -0.052 63.205 63.200 0.095 0.000 0.762 481 S HN 0.275 nan 8.310 nan 0.000 0.510 482 E N 0.424 120.833 120.200 0.349 0.000 2.413 482 E HA 0.315 4.665 4.350 -0.001 0.000 0.203 482 E C 1.457 178.319 176.600 0.436 0.000 0.957 482 E CA 0.237 56.888 56.400 0.417 0.000 0.950 482 E CB 0.152 30.098 29.700 0.411 0.000 0.957 482 E HN 0.539 nan 8.360 nan 0.000 0.497 483 L N 0.893 122.325 121.223 0.348 0.000 2.693 483 L HA 0.105 4.445 4.340 -0.001 0.000 0.235 483 L C 1.883 178.843 176.870 0.150 0.000 1.127 483 L CA -0.121 54.929 54.840 0.351 0.000 0.914 483 L CB -0.234 41.982 42.059 0.261 0.000 1.193 483 L HN 0.110 nan 8.230 nan 0.000 0.502 484 Y N 1.469 121.788 120.300 0.032 0.000 2.365 484 Y HA -0.247 4.302 4.550 -0.001 0.000 0.287 484 Y C 2.053 177.943 175.900 -0.017 0.000 1.162 484 Y CA 1.358 59.410 58.100 -0.080 0.000 1.260 484 Y CB -0.673 37.684 38.460 -0.172 0.000 0.976 484 Y HN 0.214 nan 8.280 nan 0.000 0.548 485 K N -1.079 118.844 120.400 -0.796 0.000 2.358 485 K HA 0.136 4.456 4.320 -0.001 0.000 0.197 485 K C -0.880 175.363 176.600 -0.594 0.000 1.025 485 K CA -0.272 55.554 56.287 -0.768 0.000 1.104 485 K CB -0.215 31.617 32.500 -1.113 0.000 0.855 485 K HN 0.341 nan 8.250 nan 0.000 0.531 486 Y N 1.786 122.062 120.300 -0.041 0.000 2.453 486 Y HA 0.389 4.939 4.550 -0.001 0.000 0.326 486 Y C -0.176 175.862 175.900 0.229 0.000 1.186 486 Y CA -0.829 57.328 58.100 0.095 0.000 1.200 486 Y CB 1.720 40.212 38.460 0.053 0.000 1.247 486 Y HN -0.129 nan 8.280 nan 0.000 0.482 487 K N 1.308 121.948 120.400 0.401 0.000 2.587 487 K HA 0.450 4.770 4.320 -0.001 0.000 0.256 487 K C -2.279 174.390 176.600 0.116 0.000 0.974 487 K CA -0.585 55.825 56.287 0.204 0.000 0.855 487 K CB 1.946 34.470 32.500 0.041 0.000 1.292 487 K HN 0.565 nan 8.250 nan 0.000 0.444 488 V N 4.938 124.884 119.914 0.054 0.000 2.686 488 V HA 0.726 4.846 4.120 -0.001 0.000 0.295 488 V C -0.539 175.582 176.094 0.046 0.000 1.057 488 V CA 0.066 62.390 62.300 0.040 0.000 1.012 488 V CB 1.396 33.200 31.823 -0.031 0.000 1.006 488 V HN 0.586 nan 8.190 nan 0.000 0.477 489 V N 3.039 123.024 119.914 0.118 0.000 3.181 489 V HA 0.647 4.767 4.120 -0.001 0.000 0.308 489 V C -0.735 175.549 176.094 0.318 0.000 1.214 489 V CA -1.241 61.146 62.300 0.145 0.000 1.053 489 V CB 1.857 33.712 31.823 0.053 0.000 1.069 489 V HN 0.978 nan 8.190 nan 0.000 0.441 490 K N 1.973 122.514 120.400 0.234 0.000 2.211 490 K HA 0.490 4.809 4.320 -0.001 0.000 0.275 490 K C -0.472 176.091 176.600 -0.062 0.000 1.024 490 K CA -0.798 55.528 56.287 0.065 0.000 0.887 490 K CB 0.965 33.498 32.500 0.054 0.000 1.084 490 K HN 0.681 nan 8.250 nan 0.000 0.463 491 I N 4.090 124.561 120.570 -0.164 0.000 2.710 491 I HA -0.030 4.140 4.170 -0.001 0.000 0.286 491 I C 0.575 176.632 176.117 -0.100 0.000 1.181 491 I CA 0.762 61.997 61.300 -0.107 0.000 1.430 491 I CB 0.214 38.139 38.000 -0.125 0.000 1.367 491 I HN 0.767 nan 8.210 nan 0.000 0.577 492 E N 0.000 120.165 120.200 -0.059 0.000 2.725 492 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 492 E CA 0.000 56.371 56.400 -0.048 0.000 0.976 492 E CB 0.000 29.680 29.700 -0.033 0.000 0.812 492 E HN 0.000 nan 8.360 nan 0.000 0.440