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 3k39_1_J DATA FIRST_RESID 78 DATA SEQUENCE PEWTYPRLSc PGSTFQKALL ISPHRFGETK GNSAPLIIRE PFIAcGPKEc DATA SEQUENCE KHFALTHYAA QPGGYYNGTR GDRNKLRHLI SVKLGKIPTV ENSIFHMAAW DATA SEQUENCE SGSAcHDGKE WTYIGVDGPE NNALLKIKYG EAYTDTYHSY ANNILRTQES DATA SEQUENCE AcNcIGGNcY LMITDGSASG ISECRFLKIR EGRIIKEIFP TGRVKHTEEc DATA SEQUENCE TcGFASNKTI EcAcRDNSYT AKRPFVKLNV ETDTAEIRLM cTETYLDTPR DATA SEQUENCE PDDGSITGPc ESNGDKGSGG IKGGFVHQRM ASKIGRWYSR TMSKTKRMGM DATA SEQUENCE GLYVKYDGDP WTDSDALALS GVMVSMEEPG WYSFGFEIKD KKcDVPcIGI DATA SEQUENCE EMVHDGGKET WHSAATAIYc LMGSGQLLWD TVTGVDMAL 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 78 P HA 0.000 nan 4.420 nan 0.000 0.216 78 P C 0.000 177.199 177.300 -0.168 0.000 1.155 78 P CA 0.000 63.044 63.100 -0.094 0.000 0.800 78 P CB 0.000 31.654 31.700 -0.076 0.000 0.726 79 E N -0.675 119.432 120.200 -0.155 0.000 2.410 79 E HA 0.388 4.738 4.350 0.001 0.000 0.269 79 E C -1.039 175.470 176.600 -0.152 0.000 0.937 79 E CA -0.429 55.841 56.400 -0.217 0.000 0.793 79 E CB 1.208 30.865 29.700 -0.071 0.000 1.314 79 E HN 0.444 nan 8.360 nan 0.000 0.447 80 W N 1.172 122.481 121.300 0.015 0.000 2.193 80 W HA 0.122 4.782 4.660 0.001 0.000 0.338 80 W C 1.043 177.520 176.519 -0.071 0.000 1.310 80 W CA -0.291 57.007 57.345 -0.077 0.000 1.243 80 W CB 0.353 29.713 29.460 -0.167 0.000 1.165 80 W HN 0.230 nan 8.180 nan 0.000 0.566 81 T N 0.023 114.646 114.554 0.114 0.000 2.934 81 T HA 0.606 4.957 4.350 0.001 0.000 0.283 81 T C -1.085 173.475 174.700 -0.233 0.000 1.005 81 T CA -0.637 61.494 62.100 0.052 0.000 1.041 81 T CB 1.173 70.080 68.868 0.064 0.000 1.042 81 T HN 0.343 nan 8.240 nan 0.000 0.505 82 Y N -0.065 120.205 120.300 -0.049 0.000 2.581 82 Y HA 0.535 5.086 4.550 0.001 0.000 0.345 82 Y C -2.293 173.472 175.900 -0.225 0.000 1.036 82 Y CA -2.524 55.467 58.100 -0.182 0.000 1.042 82 Y CB 1.857 40.237 38.460 -0.133 0.000 1.289 82 Y HN 0.554 nan 8.280 nan 0.000 0.471 83 P HA 0.316 nan 4.420 nan 0.000 0.276 83 P C -1.089 176.174 177.300 -0.061 0.000 1.230 83 P CA -0.235 62.757 63.100 -0.179 0.000 0.776 83 P CB 1.355 32.854 31.700 -0.336 0.000 0.888 84 R N 1.238 121.730 120.500 -0.013 0.000 2.893 84 R HA 0.560 4.901 4.340 0.001 0.000 0.245 84 R C -0.245 176.061 176.300 0.010 0.000 1.192 84 R CA -1.222 54.876 56.100 -0.003 0.000 1.077 84 R CB -0.166 30.138 30.300 0.007 0.000 1.253 84 R HN 0.209 nan 8.270 nan 0.000 0.505 85 L N 1.224 122.454 121.223 0.012 0.000 2.525 85 L HA 0.065 4.406 4.340 0.001 0.000 0.278 85 L C 0.076 176.966 176.870 0.033 0.000 1.218 85 L CA 0.636 55.492 54.840 0.027 0.000 0.878 85 L CB 0.225 42.298 42.059 0.022 0.000 1.127 85 L HN 0.605 nan 8.230 nan 0.000 0.492 86 S N 1.257 116.987 115.700 0.051 0.000 2.576 86 S HA 0.124 4.595 4.470 0.001 0.000 0.272 86 S C 0.202 174.821 174.600 0.031 0.000 1.352 86 S CA -0.857 57.370 58.200 0.045 0.000 1.021 86 S CB 0.339 63.586 63.200 0.078 0.000 0.887 86 S HN 0.697 nan 8.310 nan 0.000 0.542 87 c N 2.972 121.577 118.600 0.008 0.000 2.700 87 c HA 0.284 4.854 4.570 0.001 0.000 0.397 87 c C -1.804 172.295 174.090 0.015 0.000 1.301 87 c CA -1.098 55.231 56.329 0.000 0.000 2.219 87 c CB -0.977 41.518 42.510 -0.025 0.000 2.699 87 c HN 0.608 nan 8.230 nan 0.000 0.669 88 P HA 0.406 nan 4.420 nan 0.000 0.265 88 P C -0.007 177.311 177.300 0.029 0.000 1.193 88 P CA 1.078 64.196 63.100 0.030 0.000 0.765 88 P CB 0.195 31.906 31.700 0.019 0.000 0.823 89 G N 0.227 109.066 108.800 0.066 0.000 2.361 89 G HA2 0.372 4.332 3.960 0.001 0.000 0.299 89 G HA3 0.372 4.332 3.960 0.001 0.000 0.299 89 G C -0.384 174.620 174.900 0.172 0.000 1.544 89 G CA -0.213 44.935 45.100 0.079 0.000 0.860 89 G HN 0.418 nan 8.290 nan 0.000 0.610 90 S N -1.525 114.296 115.700 0.201 0.000 2.900 90 S HA 0.607 5.077 4.470 0.001 0.000 0.253 90 S C 0.297 175.156 174.600 0.430 0.000 1.029 90 S CA 0.612 59.008 58.200 0.327 0.000 1.096 90 S CB 0.967 64.292 63.200 0.207 0.000 1.067 90 S HN 1.411 nan 8.310 nan 0.000 0.610 91 T N 0.882 115.629 114.554 0.321 0.000 2.889 91 T HA 0.646 4.996 4.350 0.001 0.000 0.315 91 T C -1.843 172.984 174.700 0.211 0.000 1.291 91 T CA -0.427 61.873 62.100 0.333 0.000 1.028 91 T CB 0.778 69.797 68.868 0.252 0.000 1.235 91 T HN 0.070 nan 8.240 nan 0.000 0.491 92 F N 2.807 122.649 119.950 -0.179 0.000 2.371 92 F HA 0.635 5.162 4.527 0.001 0.000 0.329 92 F C 0.929 176.748 175.800 0.031 0.000 1.107 92 F CA -0.435 57.460 58.000 -0.175 0.000 1.137 92 F CB 1.204 40.054 39.000 -0.251 0.000 1.214 92 F HN 0.385 nan 8.300 nan 0.000 0.536 93 Q N 0.593 120.483 119.800 0.151 0.000 2.528 93 Q HA 0.249 4.589 4.340 0.001 0.000 0.289 93 Q C -0.936 175.083 176.000 0.033 0.000 1.091 93 Q CA -1.209 54.691 55.803 0.162 0.000 0.797 93 Q CB 2.326 31.091 28.738 0.045 0.000 1.466 93 Q HN 0.521 nan 8.270 nan 0.000 0.436 94 K N 0.361 120.685 120.400 -0.127 0.000 2.412 94 K HA 0.276 4.596 4.320 0.001 0.000 0.284 94 K C 0.117 176.486 176.600 -0.386 0.000 1.046 94 K CA 0.476 56.336 56.287 -0.712 0.000 0.999 94 K CB 0.456 32.785 32.500 -0.286 0.000 0.941 94 K HN 0.679 nan 8.250 nan 0.000 0.474 95 A N 4.808 127.371 122.820 -0.428 0.000 1.938 95 A HA 0.228 4.548 4.320 0.001 0.000 0.207 95 A C -0.185 177.322 177.584 -0.128 0.000 1.292 95 A CA 0.242 52.158 52.037 -0.202 0.000 0.700 95 A CB 0.201 19.111 19.000 -0.150 0.000 0.947 95 A HN 0.607 nan 8.150 nan 0.000 0.476 96 L N -1.337 119.808 121.223 -0.130 0.000 2.591 96 L HA 0.665 5.005 4.340 0.001 0.000 0.257 96 L C -2.087 174.759 176.870 -0.039 0.000 0.935 96 L CA -0.499 54.307 54.840 -0.056 0.000 0.873 96 L CB 1.977 44.020 42.059 -0.027 0.000 1.397 96 L HN 0.252 nan 8.230 nan 0.000 0.414 97 L N 5.130 126.349 121.223 -0.008 0.000 2.341 97 L HA 0.718 5.058 4.340 0.001 0.000 0.278 97 L C -1.358 175.534 176.870 0.036 0.000 1.005 97 L CA -0.277 54.574 54.840 0.019 0.000 0.818 97 L CB 1.640 43.712 42.059 0.022 0.000 1.259 97 L HN 0.497 nan 8.230 nan 0.000 0.418 98 I N 4.295 124.896 120.570 0.051 0.000 2.388 98 I HA 0.267 4.438 4.170 0.001 0.000 0.281 98 I C 0.108 176.296 176.117 0.119 0.000 1.046 98 I CA 0.005 61.357 61.300 0.087 0.000 1.187 98 I CB 0.651 38.707 38.000 0.094 0.000 1.351 98 I HN 0.668 nan 8.210 nan 0.000 0.472 99 S N 8.118 123.874 115.700 0.093 0.000 2.252 99 S HA 0.426 4.897 4.470 0.001 0.000 0.180 99 S C -1.575 173.027 174.600 0.003 0.000 1.534 99 S CA -1.250 56.997 58.200 0.079 0.000 1.141 99 S CB 0.573 63.796 63.200 0.038 0.000 1.122 99 S HN 0.259 nan 8.310 nan 0.000 0.475 100 P HA -0.066 nan 4.420 nan 0.000 0.222 100 P C 0.835 178.002 177.300 -0.222 0.000 1.147 100 P CA 0.921 63.986 63.100 -0.060 0.000 0.790 100 P CB 0.017 31.579 31.700 -0.231 0.000 0.780 101 H N -1.297 117.723 119.070 -0.084 0.000 2.547 101 H HA 0.184 4.740 4.556 0.001 0.000 0.266 101 H C 1.717 176.868 175.328 -0.295 0.000 0.988 101 H CA 0.383 56.289 56.048 -0.237 0.000 1.147 101 H CB 0.060 29.607 29.762 -0.360 0.000 1.365 101 H HN 0.018 nan 8.280 nan 0.000 0.589 102 R N 0.469 120.765 120.500 -0.340 0.000 2.249 102 R HA -0.095 4.246 4.340 0.001 0.000 0.230 102 R C 0.392 176.274 176.300 -0.695 0.000 1.121 102 R CA 0.675 56.420 56.100 -0.592 0.000 0.997 102 R CB -0.313 29.457 30.300 -0.884 0.000 0.867 102 R HN 0.280 nan 8.270 nan 0.000 0.465 103 F N -2.054 117.860 119.950 -0.060 0.000 2.683 103 F HA 0.333 4.860 4.527 0.001 0.000 0.306 103 F C 1.617 177.367 175.800 -0.083 0.000 1.102 103 F CA -0.404 57.557 58.000 -0.066 0.000 1.244 103 F CB 0.415 39.371 39.000 -0.074 0.000 1.029 103 F HN -0.130 nan 8.300 nan 0.000 0.545 104 G N -0.181 108.616 108.800 -0.004 0.000 3.523 104 G HA2 0.166 4.126 3.960 0.001 0.000 0.270 104 G HA3 0.166 4.126 3.960 0.001 0.000 0.270 104 G C 0.112 174.969 174.900 -0.072 0.000 1.134 104 G CA -0.232 44.828 45.100 -0.067 0.000 0.825 104 G HN 0.158 nan 8.290 nan 0.000 0.534 105 E N -0.405 119.785 120.200 -0.016 0.000 2.418 105 E HA 0.248 4.599 4.350 0.001 0.000 0.261 105 E C 1.372 177.980 176.600 0.013 0.000 1.070 105 E CA 0.052 56.455 56.400 0.005 0.000 0.931 105 E CB 0.648 30.360 29.700 0.019 0.000 0.954 105 E HN -0.043 nan 8.360 nan 0.000 0.439 106 T N 1.804 116.373 114.554 0.026 0.000 2.720 106 T HA -0.139 4.212 4.350 0.001 0.000 0.268 106 T C 1.219 175.930 174.700 0.019 0.000 1.037 106 T CA 1.070 63.186 62.100 0.026 0.000 1.144 106 T CB 0.010 68.899 68.868 0.035 0.000 0.864 106 T HN 0.267 nan 8.240 nan 0.000 0.444 107 K N 0.989 121.403 120.400 0.022 0.000 2.504 107 K HA 0.136 4.457 4.320 0.001 0.000 0.195 107 K C 1.259 177.872 176.600 0.022 0.000 1.036 107 K CA 0.067 56.367 56.287 0.020 0.000 0.984 107 K CB -0.270 32.243 32.500 0.021 0.000 0.788 107 K HN 0.383 nan 8.250 nan 0.000 0.488 108 G N 0.761 109.577 108.800 0.027 0.000 2.557 108 G HA2 0.158 4.118 3.960 0.001 0.000 0.302 108 G HA3 0.158 4.118 3.960 0.001 0.000 0.302 108 G C 0.047 174.960 174.900 0.020 0.000 1.311 108 G CA -0.496 44.625 45.100 0.035 0.000 1.030 108 G HN 0.084 nan 8.290 nan 0.000 0.509 109 N N -0.311 118.398 118.700 0.015 0.000 2.517 109 N HA 0.237 4.977 4.740 0.001 0.000 0.285 109 N C -0.468 175.033 175.510 -0.015 0.000 1.528 109 N CA -0.142 52.906 53.050 -0.003 0.000 0.892 109 N CB 1.232 39.712 38.487 -0.012 0.000 1.356 109 N HN 0.246 nan 8.380 nan 0.000 0.495 110 S N -0.067 115.632 115.700 -0.003 0.000 2.726 110 S HA 0.787 5.257 4.470 0.001 0.000 0.308 110 S C -0.081 174.512 174.600 -0.012 0.000 1.115 110 S CA -0.659 57.529 58.200 -0.019 0.000 0.965 110 S CB 2.292 65.484 63.200 -0.013 0.000 1.145 110 S HN 0.218 nan 8.310 nan 0.000 0.532 111 A N 2.437 125.242 122.820 -0.026 0.000 3.355 111 A HA 0.493 4.814 4.320 0.001 0.000 0.290 111 A C -2.909 174.652 177.584 -0.039 0.000 0.973 111 A CA -1.341 50.685 52.037 -0.018 0.000 0.933 111 A CB 0.028 19.024 19.000 -0.006 0.000 1.138 111 A HN 0.453 nan 8.150 nan 0.000 0.490 112 P HA 0.164 nan 4.420 nan 0.000 0.267 112 P C -0.149 177.088 177.300 -0.105 0.000 1.205 112 P CA 0.321 63.327 63.100 -0.158 0.000 0.765 112 P CB 0.882 32.369 31.700 -0.354 0.000 0.828 113 L N 4.150 125.320 121.223 -0.087 0.000 2.416 113 L HA 0.215 4.555 4.340 0.001 0.000 0.272 113 L C 1.165 178.092 176.870 0.096 0.000 1.161 113 L CA -0.563 54.275 54.840 -0.004 0.000 0.845 113 L CB 0.094 42.110 42.059 -0.072 0.000 1.119 113 L HN 0.285 nan 8.230 nan 0.000 0.464 114 I N 4.858 125.542 120.570 0.190 0.000 2.517 114 I HA 0.096 4.266 4.170 0.001 0.000 0.285 114 I C 0.068 176.334 176.117 0.248 0.000 1.106 114 I CA 0.278 61.744 61.300 0.277 0.000 1.402 114 I CB 0.309 38.485 38.000 0.294 0.000 1.399 114 I HN 0.460 nan 8.210 nan 0.000 0.535 115 I N 4.902 125.621 120.570 0.247 0.000 3.279 115 I HA 0.734 4.904 4.170 0.001 0.000 0.315 115 I C -0.611 175.608 176.117 0.170 0.000 1.187 115 I CA -0.810 60.591 61.300 0.168 0.000 0.953 115 I CB 2.040 40.072 38.000 0.054 0.000 1.279 115 I HN 0.404 nan 8.210 nan 0.000 0.465 116 R N 0.008 120.582 120.500 0.124 0.000 2.762 116 R HA 0.407 4.748 4.340 0.001 0.000 0.271 116 R C -1.270 175.091 176.300 0.102 0.000 1.038 116 R CA -0.968 55.184 56.100 0.086 0.000 0.906 116 R CB 1.568 31.931 30.300 0.105 0.000 1.259 116 R HN 0.797 nan 8.270 nan 0.000 0.457 117 E N 0.146 120.412 120.200 0.109 0.000 2.230 117 E HA -0.148 4.203 4.350 0.001 0.000 0.206 117 E C -2.522 174.234 176.600 0.260 0.000 1.309 117 E CA 0.509 57.050 56.400 0.234 0.000 0.697 117 E CB -1.159 28.698 29.700 0.260 0.000 1.146 117 E HN 0.244 nan 8.360 nan 0.000 0.363 118 P HA 0.461 nan 4.420 nan 0.000 0.279 118 P C -0.325 177.008 177.300 0.055 0.000 1.252 118 P CA -0.358 62.840 63.100 0.163 0.000 0.811 118 P CB 0.619 32.491 31.700 0.286 0.000 1.035 119 F N -1.071 118.702 119.950 -0.296 0.000 2.741 119 F HA 0.689 5.217 4.527 0.001 0.000 0.311 119 F C -1.839 173.734 175.800 -0.379 0.000 1.149 119 F CA -1.300 56.093 58.000 -1.013 0.000 0.930 119 F CB 0.714 39.243 39.000 -0.785 0.000 1.312 119 F HN 0.051 nan 8.300 nan 0.000 0.450 120 I N 1.878 122.290 120.570 -0.263 0.000 2.569 120 I HA 0.834 5.004 4.170 0.001 0.000 0.296 120 I C -0.701 175.499 176.117 0.139 0.000 1.028 120 I CA -1.088 60.097 61.300 -0.192 0.000 1.082 120 I CB 2.045 39.553 38.000 -0.820 0.000 1.264 120 I HN 1.001 nan 8.210 nan 0.000 0.429 121 A N 4.525 127.538 122.820 0.321 0.000 2.486 121 A HA 0.802 5.123 4.320 0.001 0.000 0.300 121 A C -1.413 176.511 177.584 0.565 0.000 1.048 121 A CA -0.432 51.919 52.037 0.523 0.000 0.696 121 A CB 1.446 20.873 19.000 0.712 0.000 1.278 121 A HN 0.740 nan 8.150 nan 0.000 0.405 122 c N 1.030 119.909 118.600 0.463 0.000 2.563 122 c HA 0.910 5.481 4.570 0.001 0.000 0.314 122 c C 1.098 175.250 174.090 0.103 0.000 1.199 122 c CA -0.096 56.442 56.329 0.349 0.000 1.564 122 c CB 1.260 43.935 42.510 0.276 0.000 2.173 122 c HN 1.213 nan 8.230 nan 0.000 0.485 123 G N 1.479 110.208 108.800 -0.120 0.000 2.795 123 G HA2 0.585 4.546 3.960 0.001 0.000 0.267 123 G HA3 0.585 4.546 3.960 0.001 0.000 0.267 123 G C -2.028 172.706 174.900 -0.276 0.000 1.362 123 G CA -0.633 44.129 45.100 -0.564 0.000 1.048 123 G HN 0.435 nan 8.290 nan 0.000 0.547 124 P HA 0.072 nan 4.420 nan 0.000 0.226 124 P C 0.982 178.238 177.300 -0.072 0.000 1.153 124 P CA 1.217 64.246 63.100 -0.119 0.000 0.777 124 P CB 0.193 31.841 31.700 -0.086 0.000 0.794 125 K N -2.588 117.761 120.400 -0.085 0.000 2.511 125 K HA 0.286 4.606 4.320 0.001 0.000 0.209 125 K C 0.611 177.223 176.600 0.020 0.000 1.301 125 K CA -0.142 56.134 56.287 -0.019 0.000 0.967 125 K CB 0.839 33.335 32.500 -0.008 0.000 1.109 125 K HN -0.106 nan 8.250 nan 0.000 0.561 126 E N 0.562 120.789 120.200 0.046 0.000 2.314 126 E HA 0.362 4.713 4.350 0.001 0.000 0.272 126 E C -1.516 175.192 176.600 0.179 0.000 0.884 126 E CA -0.982 55.486 56.400 0.114 0.000 0.753 126 E CB 2.371 32.177 29.700 0.177 0.000 1.213 126 E HN 0.182 nan 8.360 nan 0.000 0.432 127 c N 3.323 122.001 118.600 0.131 0.000 2.303 127 c HA 0.458 5.029 4.570 0.001 0.000 0.326 127 c C -0.163 173.929 174.090 0.004 0.000 1.285 127 c CA -0.711 55.700 56.329 0.135 0.000 1.675 127 c CB 0.238 42.809 42.510 0.102 0.000 2.289 127 c HN 0.541 nan 8.230 nan 0.000 0.512 128 K N 1.680 122.032 120.400 -0.080 0.000 2.164 128 K HA 0.350 4.671 4.320 0.001 0.000 0.258 128 K C -0.431 175.854 176.600 -0.525 0.000 0.951 128 K CA -0.371 55.639 56.287 -0.462 0.000 0.844 128 K CB 1.273 33.188 32.500 -0.975 0.000 1.099 128 K HN 0.808 nan 8.250 nan 0.000 0.435 129 H N 3.619 122.286 119.070 -0.670 0.000 2.581 129 H HA 0.249 4.806 4.556 0.001 0.000 0.308 129 H C -1.117 173.780 175.328 -0.718 0.000 1.040 129 H CA -0.757 54.970 56.048 -0.535 0.000 1.231 129 H CB 0.356 29.936 29.762 -0.303 0.000 1.396 129 H HN 0.344 nan 8.280 nan 0.000 0.467 130 F N 2.934 122.541 119.950 -0.571 0.000 2.440 130 F HA 0.654 5.181 4.527 0.001 0.000 0.328 130 F C 0.320 175.712 175.800 -0.679 0.000 1.070 130 F CA -0.248 57.284 58.000 -0.780 0.000 1.011 130 F CB 1.838 40.027 39.000 -1.353 0.000 1.226 130 F HN 0.616 nan 8.300 nan 0.000 0.491 131 A N 1.185 123.855 122.820 -0.250 0.000 2.610 131 A HA 0.731 5.052 4.320 0.001 0.000 0.291 131 A C -1.941 175.615 177.584 -0.048 0.000 1.086 131 A CA -0.811 51.143 52.037 -0.138 0.000 0.677 131 A CB 1.152 20.038 19.000 -0.190 0.000 1.278 131 A HN 0.676 nan 8.150 nan 0.000 0.414 132 L N 1.751 122.987 121.223 0.020 0.000 2.264 132 L HA 0.443 4.783 4.340 0.001 0.000 0.287 132 L C 0.633 177.492 176.870 -0.019 0.000 1.039 132 L CA -0.343 54.509 54.840 0.020 0.000 0.829 132 L CB 1.283 43.388 42.059 0.076 0.000 1.211 132 L HN 0.806 nan 8.230 nan 0.000 0.427 133 T N 0.714 115.236 114.554 -0.053 0.000 2.882 133 T HA 0.164 4.514 4.350 0.001 0.000 0.287 133 T C 0.784 175.498 174.700 0.024 0.000 1.014 133 T CA -0.226 61.862 62.100 -0.020 0.000 1.049 133 T CB 0.467 69.253 68.868 -0.137 0.000 1.001 133 T HN 0.509 nan 8.240 nan 0.000 0.525 134 H N 3.059 122.237 119.070 0.181 0.000 2.507 134 H HA 0.088 4.645 4.556 0.001 0.000 0.294 134 H C -0.288 175.226 175.328 0.310 0.000 1.064 134 H CA -0.085 56.108 56.048 0.241 0.000 1.138 134 H CB -0.190 29.704 29.762 0.220 0.000 1.515 134 H HN 0.795 nan 8.280 nan 0.000 0.547 135 Y N 0.286 120.716 120.300 0.217 0.000 3.305 135 Y HA -0.265 4.286 4.550 0.001 0.000 0.212 135 Y C -0.132 175.856 175.900 0.147 0.000 1.248 135 Y CA 0.312 58.526 58.100 0.190 0.000 1.359 135 Y CB -1.423 37.110 38.460 0.121 0.000 1.407 135 Y HN 0.448 nan 8.280 nan 0.000 0.572 136 A N -0.423 122.597 122.820 0.332 0.000 2.593 136 A HA 1.025 5.346 4.320 0.001 0.000 0.290 136 A C -0.916 176.825 177.584 0.261 0.000 1.126 136 A CA -0.231 51.998 52.037 0.320 0.000 0.695 136 A CB 1.344 20.572 19.000 0.381 0.000 1.290 136 A HN 1.221 nan 8.150 nan 0.000 0.414 137 A N -0.133 122.837 122.820 0.249 0.000 2.527 137 A HA 0.798 5.118 4.320 0.001 0.000 0.293 137 A C -0.954 176.735 177.584 0.175 0.000 1.117 137 A CA -0.490 51.647 52.037 0.168 0.000 0.723 137 A CB 1.602 20.669 19.000 0.112 0.000 1.313 137 A HN 0.852 nan 8.150 nan 0.000 0.411 138 Q N 1.204 121.044 119.800 0.065 0.000 2.333 138 Q HA 0.501 4.841 4.340 0.001 0.000 0.268 138 Q C -2.679 173.293 176.000 -0.047 0.000 1.007 138 Q CA -2.078 53.702 55.803 -0.038 0.000 0.810 138 Q CB 2.230 30.694 28.738 -0.457 0.000 1.264 138 Q HN 0.534 nan 8.270 nan 0.000 0.452 139 P HA 0.494 nan 4.420 nan 0.000 0.276 139 P C -0.545 176.776 177.300 0.034 0.000 1.244 139 P CA 0.033 63.168 63.100 0.059 0.000 0.801 139 P CB 1.459 33.176 31.700 0.028 0.000 1.006 140 G N -0.996 107.758 108.800 -0.076 0.000 2.428 140 G HA2 0.474 4.435 3.960 0.001 0.000 0.304 140 G HA3 0.474 4.435 3.960 0.001 0.000 0.304 140 G C -0.524 174.036 174.900 -0.568 0.000 1.303 140 G CA -0.152 44.831 45.100 -0.195 0.000 0.825 140 G HN 0.514 nan 8.290 nan 0.000 0.484 141 G N -1.428 107.046 108.800 -0.544 0.000 3.735 141 G HA2 0.394 4.354 3.960 0.001 0.000 0.283 141 G HA3 0.394 4.354 3.960 0.001 0.000 0.283 141 G C -0.247 174.244 174.900 -0.682 0.000 1.007 141 G CA 0.110 44.808 45.100 -0.670 0.000 0.821 141 G HN 0.336 nan 8.290 nan 0.000 0.505 142 Y N 0.244 120.453 120.300 -0.152 0.000 2.751 142 Y HA 0.332 4.882 4.550 0.001 0.000 0.289 142 Y C 1.303 177.309 175.900 0.177 0.000 1.110 142 Y CA -1.489 56.627 58.100 0.027 0.000 1.251 142 Y CB -0.014 38.495 38.460 0.081 0.000 1.178 142 Y HN 0.150 nan 8.280 nan 0.000 0.540 143 Y N -0.576 119.818 120.300 0.156 0.000 2.181 143 Y HA -0.179 4.372 4.550 0.001 0.000 0.288 143 Y C 1.309 177.265 175.900 0.093 0.000 1.146 143 Y CA 0.127 58.315 58.100 0.147 0.000 1.164 143 Y CB -0.810 37.743 38.460 0.155 0.000 0.982 143 Y HN 0.148 nan 8.280 nan 0.000 0.515 144 N N 0.578 119.417 118.700 0.232 0.000 2.315 144 N HA 0.141 4.881 4.740 0.001 0.000 0.270 144 N C 1.011 176.582 175.510 0.103 0.000 1.329 144 N CA 1.487 54.617 53.050 0.133 0.000 0.860 144 N CB 0.045 38.592 38.487 0.099 0.000 1.095 144 N HN 0.567 nan 8.380 nan 0.000 0.487 145 G N 1.647 110.468 108.800 0.034 0.000 2.179 145 G HA2 -0.283 3.677 3.960 0.001 0.000 0.220 145 G HA3 -0.283 3.677 3.960 0.001 0.000 0.220 145 G C 0.866 175.653 174.900 -0.188 0.000 0.990 145 G CA 0.525 45.617 45.100 -0.014 0.000 0.646 145 G HN 0.721 nan 8.290 nan 0.000 0.517 146 T N -1.728 112.688 114.554 -0.230 0.000 3.085 146 T HA 0.199 4.549 4.350 0.001 0.000 0.263 146 T C 1.942 176.398 174.700 -0.406 0.000 1.127 146 T CA 1.113 62.877 62.100 -0.561 0.000 1.103 146 T CB -0.070 68.704 68.868 -0.156 0.000 0.921 146 T HN 0.407 nan 8.240 nan 0.000 0.510 147 R N 1.027 121.349 120.500 -0.296 0.000 2.240 147 R HA 0.206 4.547 4.340 0.001 0.000 0.203 147 R C 1.523 177.714 176.300 -0.182 0.000 1.011 147 R CA 0.260 56.109 56.100 -0.419 0.000 1.007 147 R CB -0.247 29.790 30.300 -0.439 0.000 0.911 147 R HN 0.502 nan 8.270 nan 0.000 0.468 148 G N 0.387 109.138 108.800 -0.081 0.000 2.594 148 G HA2 -0.059 3.901 3.960 0.001 0.000 0.243 148 G HA3 -0.059 3.901 3.960 0.001 0.000 0.243 148 G C -0.076 174.917 174.900 0.156 0.000 1.229 148 G CA -0.403 44.716 45.100 0.032 0.000 0.843 148 G HN 0.016 nan 8.290 nan 0.000 0.578 149 D N -0.181 120.261 120.400 0.070 0.000 2.262 149 D HA 0.065 4.706 4.640 0.001 0.000 0.212 149 D C 0.986 177.281 176.300 -0.008 0.000 0.964 149 D CA 0.837 54.868 54.000 0.051 0.000 0.875 149 D CB 0.418 41.204 40.800 -0.024 0.000 0.996 149 D HN 0.342 nan 8.370 nan 0.000 0.497 150 R N 0.404 120.828 120.500 -0.126 0.000 2.621 150 R HA 0.482 4.823 4.340 0.001 0.000 0.284 150 R C -0.874 175.393 176.300 -0.055 0.000 0.998 150 R CA -0.724 55.182 56.100 -0.323 0.000 0.895 150 R CB 1.889 31.520 30.300 -1.115 0.000 1.195 150 R HN 0.035 nan 8.270 nan 0.000 0.450 151 N N -0.542 118.249 118.700 0.151 0.000 3.179 151 N HA 0.152 4.893 4.740 0.001 0.000 0.250 151 N C -0.679 175.002 175.510 0.285 0.000 1.507 151 N CA -1.068 52.097 53.050 0.191 0.000 0.883 151 N CB 0.836 39.436 38.487 0.188 0.000 1.435 151 N HN 0.286 nan 8.380 nan 0.000 0.532 152 K N -0.459 120.063 120.400 0.204 0.000 2.487 152 K HA 0.310 4.631 4.320 0.001 0.000 0.192 152 K C 0.628 177.338 176.600 0.183 0.000 1.027 152 K CA 0.566 56.958 56.287 0.176 0.000 1.054 152 K CB -0.245 32.322 32.500 0.112 0.000 0.824 152 K HN 0.414 nan 8.250 nan 0.000 0.510 153 L N -0.424 120.930 121.223 0.218 0.000 2.470 153 L HA 0.140 4.480 4.340 0.001 0.000 0.219 153 L C 0.799 177.978 176.870 0.516 0.000 1.071 153 L CA -0.342 54.660 54.840 0.270 0.000 0.850 153 L CB 0.168 42.325 42.059 0.162 0.000 1.040 153 L HN -0.027 nan 8.230 nan 0.000 0.475 154 R N 0.377 121.088 120.500 0.352 0.000 2.523 154 R HA -0.023 4.318 4.340 0.001 0.000 0.281 154 R C -1.040 175.427 176.300 0.278 0.000 0.969 154 R CA 0.793 57.048 56.100 0.259 0.000 1.093 154 R CB -0.014 30.388 30.300 0.169 0.000 0.917 154 R HN 0.078 nan 8.270 nan 0.000 0.408 155 H N 1.851 120.980 119.070 0.098 0.000 2.974 155 H HA 0.290 4.846 4.556 0.001 0.000 0.366 155 H C -1.324 173.987 175.328 -0.028 0.000 1.155 155 H CA -0.780 55.314 56.048 0.078 0.000 1.186 155 H CB 1.293 31.152 29.762 0.162 0.000 1.799 155 H HN 0.389 nan 8.280 nan 0.000 0.541 156 L N 4.325 125.579 121.223 0.051 0.000 2.360 156 L HA 0.408 4.749 4.340 0.001 0.000 0.276 156 L C -0.744 176.155 176.870 0.047 0.000 1.121 156 L CA -0.073 54.799 54.840 0.054 0.000 0.845 156 L CB -0.458 41.648 42.059 0.078 0.000 1.143 156 L HN 0.610 nan 8.230 nan 0.000 0.452 157 I N 1.987 122.527 120.570 -0.051 0.000 3.145 157 I HA 0.962 5.133 4.170 0.001 0.000 0.313 157 I C -0.510 175.556 176.117 -0.084 0.000 1.122 157 I CA -0.392 60.794 61.300 -0.192 0.000 0.987 157 I CB 2.224 39.848 38.000 -0.626 0.000 1.236 157 I HN 0.623 nan 8.210 nan 0.000 0.453 158 S N 1.828 117.411 115.700 -0.195 0.000 2.570 158 S HA 0.922 5.392 4.470 0.001 0.000 0.270 158 S C -0.848 173.535 174.600 -0.362 0.000 1.149 158 S CA -0.229 57.734 58.200 -0.395 0.000 0.837 158 S CB 1.421 64.253 63.200 -0.614 0.000 1.124 158 S HN 1.819 nan 8.310 nan 0.000 0.465 159 V N -1.101 118.577 119.914 -0.394 0.000 3.130 159 V HA 0.694 4.814 4.120 0.001 0.000 0.310 159 V C -0.278 175.661 176.094 -0.258 0.000 1.158 159 V CA -1.327 60.813 62.300 -0.266 0.000 1.029 159 V CB 1.508 33.220 31.823 -0.185 0.000 1.057 159 V HN 1.231 nan 8.190 nan 0.000 0.436 160 K N 1.732 122.026 120.400 -0.176 0.000 2.451 160 K HA 0.226 4.546 4.320 0.001 0.000 0.280 160 K C -0.321 176.226 176.600 -0.088 0.000 1.020 160 K CA -0.470 55.740 56.287 -0.127 0.000 1.008 160 K CB 0.616 33.070 32.500 -0.077 0.000 0.917 160 K HN 0.755 nan 8.250 nan 0.000 0.478 161 L N 5.001 126.177 121.223 -0.078 0.000 2.559 161 L HA 0.121 4.461 4.340 0.001 0.000 0.274 161 L C 1.013 177.864 176.870 -0.032 0.000 1.205 161 L CA 2.099 56.905 54.840 -0.056 0.000 0.907 161 L CB 0.316 42.333 42.059 -0.071 0.000 1.153 161 L HN 0.991 nan 8.230 nan 0.000 0.490 162 G N 2.867 111.655 108.800 -0.020 0.000 2.255 162 G HA2 -0.163 3.797 3.960 0.001 0.000 0.196 162 G HA3 -0.163 3.797 3.960 0.001 0.000 0.196 162 G C 0.156 175.053 174.900 -0.005 0.000 0.998 162 G CA -0.275 44.820 45.100 -0.009 0.000 0.656 162 G HN 0.525 nan 8.290 nan 0.000 0.490 163 K N 1.066 121.458 120.400 -0.013 0.000 2.130 163 K HA 0.588 4.908 4.320 0.001 0.000 0.268 163 K C 0.383 176.977 176.600 -0.009 0.000 0.983 163 K CA -0.855 55.416 56.287 -0.027 0.000 0.893 163 K CB 1.682 34.149 32.500 -0.056 0.000 1.066 163 K HN 0.141 nan 8.250 nan 0.000 0.450 164 I N 4.502 125.057 120.570 -0.024 0.000 2.452 164 I HA 0.075 4.246 4.170 0.001 0.000 0.287 164 I C -1.893 174.187 176.117 -0.062 0.000 1.079 164 I CA -2.619 58.674 61.300 -0.011 0.000 1.387 164 I CB 0.164 38.149 38.000 -0.024 0.000 1.404 164 I HN 0.151 nan 8.210 nan 0.000 0.522 165 P HA 0.126 nan 4.420 nan 0.000 0.268 165 P C -0.062 177.161 177.300 -0.129 0.000 1.541 165 P CA -0.103 62.912 63.100 -0.141 0.000 1.093 165 P CB -0.146 31.424 31.700 -0.217 0.000 1.551 166 T N -1.375 113.117 114.554 -0.104 0.000 2.900 166 T HA 0.273 4.623 4.350 0.001 0.000 0.279 166 T C 1.442 176.111 174.700 -0.051 0.000 0.987 166 T CA -0.690 61.362 62.100 -0.080 0.000 0.956 166 T CB 0.279 69.100 68.868 -0.079 0.000 1.168 166 T HN -0.070 nan 8.240 nan 0.000 0.575 167 V N 1.118 121.023 119.914 -0.016 0.000 2.287 167 V HA -0.158 3.963 4.120 0.001 0.000 0.248 167 V C 2.734 178.841 176.094 0.022 0.000 1.053 167 V CA 2.162 64.481 62.300 0.031 0.000 1.027 167 V CB -0.964 30.875 31.823 0.026 0.000 0.646 167 V HN 0.911 nan 8.190 nan 0.000 0.447 168 E N -0.356 119.834 120.200 -0.018 0.000 2.170 168 E HA -0.114 4.237 4.350 0.001 0.000 0.191 168 E C 2.001 178.577 176.600 -0.041 0.000 0.981 168 E CA 0.716 57.098 56.400 -0.030 0.000 0.830 168 E CB -0.159 29.517 29.700 -0.041 0.000 0.775 168 E HN 0.510 nan 8.360 nan 0.000 0.470 169 N N 0.604 119.270 118.700 -0.057 0.000 2.270 169 N HA -0.019 4.721 4.740 0.001 0.000 0.181 169 N C 0.433 175.889 175.510 -0.090 0.000 1.016 169 N CA 0.434 53.438 53.050 -0.076 0.000 0.870 169 N CB 0.115 38.549 38.487 -0.089 0.000 0.979 169 N HN -0.080 nan 8.380 nan 0.000 0.431 170 S N 0.254 115.901 115.700 -0.087 0.000 2.614 170 S HA 0.323 4.793 4.470 0.001 0.000 0.265 170 S C 0.249 174.795 174.600 -0.089 0.000 1.303 170 S CA -0.482 57.632 58.200 -0.144 0.000 1.000 170 S CB 1.458 64.516 63.200 -0.237 0.000 0.935 170 S HN 0.166 nan 8.310 nan 0.000 0.551 171 I N 0.979 121.437 120.570 -0.186 0.000 2.509 171 I HA 0.470 4.640 4.170 0.001 0.000 0.293 171 I C -1.576 174.372 176.117 -0.281 0.000 1.020 171 I CA -0.952 60.238 61.300 -0.184 0.000 1.088 171 I CB 0.884 38.684 38.000 -0.332 0.000 1.267 171 I HN 0.499 nan 8.210 nan 0.000 0.430 172 F N 6.631 126.370 119.950 -0.351 0.000 2.391 172 F HA 0.340 4.868 4.527 0.001 0.000 0.359 172 F C 1.303 176.953 175.800 -0.251 0.000 1.122 172 F CA -0.406 57.454 58.000 -0.232 0.000 1.120 172 F CB 0.681 39.585 39.000 -0.161 0.000 1.142 172 F HN 0.561 nan 8.300 nan 0.000 0.483 173 H N 3.766 122.852 119.070 0.028 0.000 2.329 173 H HA 0.160 4.717 4.556 0.001 0.000 0.306 173 H C 0.497 175.865 175.328 0.068 0.000 1.062 173 H CA 1.285 57.269 56.048 -0.106 0.000 1.364 173 H CB 0.453 30.022 29.762 -0.321 0.000 1.409 173 H HN 0.558 nan 8.280 nan 0.000 0.519 174 M N -1.396 118.354 119.600 0.249 0.000 2.732 174 M HA 0.604 5.085 4.480 0.001 0.000 0.272 174 M C -1.570 174.631 176.300 -0.165 0.000 1.203 174 M CA -0.994 54.416 55.300 0.183 0.000 0.841 174 M CB 2.334 35.075 32.600 0.234 0.000 1.685 174 M HN -0.071 nan 8.290 nan 0.000 0.492 175 A N 1.517 124.065 122.820 -0.454 0.000 2.477 175 A HA 0.777 5.097 4.320 0.001 0.000 0.246 175 A C 0.020 177.366 177.584 -0.397 0.000 1.078 175 A CA 0.411 51.950 52.037 -0.829 0.000 0.770 175 A CB -0.358 18.358 19.000 -0.473 0.000 1.011 175 A HN 1.938 nan 8.150 nan 0.000 0.494 176 A N 2.077 124.698 122.820 -0.332 0.000 2.585 176 A HA 0.525 4.845 4.320 0.001 0.000 0.299 176 A C -0.356 177.159 177.584 -0.115 0.000 1.047 176 A CA -0.158 51.705 52.037 -0.291 0.000 0.723 176 A CB 0.157 19.053 19.000 -0.173 0.000 1.275 176 A HN 1.622 nan 8.150 nan 0.000 0.408 177 W N 1.292 122.588 121.300 -0.007 0.000 2.846 177 W HA 0.587 5.248 4.660 0.001 0.000 0.391 177 W C -0.047 176.490 176.519 0.030 0.000 1.011 177 W CA 0.200 57.546 57.345 0.003 0.000 1.832 177 W CB 0.333 29.799 29.460 0.009 0.000 1.151 177 W HN 0.937 nan 8.180 nan 0.000 0.582 178 S N 0.580 116.402 115.700 0.204 0.000 2.562 178 S HA 0.658 5.128 4.470 0.001 0.000 0.274 178 S C -0.584 174.044 174.600 0.045 0.000 1.160 178 S CA -0.063 58.255 58.200 0.196 0.000 0.933 178 S CB 1.164 64.536 63.200 0.286 0.000 1.100 178 S HN 0.312 nan 8.310 nan 0.000 0.468 179 G N 1.298 110.143 108.800 0.075 0.000 2.733 179 G HA2 0.833 4.793 3.960 0.001 0.000 0.288 179 G HA3 0.833 4.793 3.960 0.001 0.000 0.288 179 G C -1.077 173.784 174.900 -0.065 0.000 1.373 179 G CA -0.481 44.648 45.100 0.048 0.000 0.895 179 G HN 1.025 nan 8.290 nan 0.000 0.479 180 S N -2.051 113.596 115.700 -0.088 0.000 2.615 180 S HA 0.851 5.322 4.470 0.001 0.000 0.268 180 S C -1.241 173.276 174.600 -0.139 0.000 1.146 180 S CA 0.393 58.416 58.200 -0.295 0.000 0.818 180 S CB 1.306 64.337 63.200 -0.282 0.000 1.111 180 S HN 2.313 nan 8.310 nan 0.000 0.465 181 A N 0.490 123.210 122.820 -0.168 0.000 2.608 181 A HA 0.867 5.188 4.320 0.001 0.000 0.292 181 A C -0.985 176.623 177.584 0.041 0.000 1.066 181 A CA -0.140 51.778 52.037 -0.198 0.000 0.676 181 A CB 0.539 19.051 19.000 -0.812 0.000 1.277 181 A HN 2.303 nan 8.150 nan 0.000 0.413 182 c N -0.658 118.032 118.600 0.150 0.000 3.292 182 c HA 0.749 5.319 4.570 0.001 0.000 0.368 182 c C -0.908 173.215 174.090 0.054 0.000 1.141 182 c CA -0.756 55.691 56.329 0.197 0.000 1.194 182 c CB 0.225 42.795 42.510 0.099 0.000 1.533 182 c HN 1.369 nan 8.230 nan 0.000 0.532 183 H N 0.925 119.821 119.070 -0.290 0.000 2.458 183 H HA 0.579 5.135 4.556 0.001 0.000 0.330 183 H C 0.596 175.781 175.328 -0.237 0.000 1.111 183 H CA 0.412 56.102 56.048 -0.597 0.000 1.245 183 H CB 1.481 30.582 29.762 -1.102 0.000 1.456 183 H HN 0.836 nan 8.280 nan 0.000 0.488 184 D N 2.151 122.372 120.400 -0.298 0.000 2.369 184 D HA 0.166 4.806 4.640 0.001 0.000 0.211 184 D C 1.462 177.854 176.300 0.153 0.000 1.077 184 D CA 0.544 54.537 54.000 -0.010 0.000 0.842 184 D CB 0.517 41.359 40.800 0.069 0.000 0.947 184 D HN 0.822 nan 8.370 nan 0.000 0.509 185 G N 0.605 109.467 108.800 0.103 0.000 2.307 185 G HA2 -0.295 3.666 3.960 0.001 0.000 0.210 185 G HA3 -0.295 3.666 3.960 0.001 0.000 0.210 185 G C 1.168 176.102 174.900 0.056 0.000 1.005 185 G CA 0.203 45.412 45.100 0.180 0.000 0.634 185 G HN 0.386 nan 8.290 nan 0.000 0.496 186 K N -0.193 120.132 120.400 -0.125 0.000 2.387 186 K HA 0.436 4.757 4.320 0.001 0.000 0.197 186 K C 0.465 176.875 176.600 -0.315 0.000 1.127 186 K CA 0.823 57.003 56.287 -0.179 0.000 0.950 186 K CB 0.930 33.298 32.500 -0.219 0.000 1.017 186 K HN 0.277 nan 8.250 nan 0.000 0.519 187 E N -0.634 119.155 120.200 -0.685 0.000 2.388 187 E HA 0.175 4.526 4.350 0.001 0.000 0.280 187 E C -2.024 174.040 176.600 -0.894 0.000 1.019 187 E CA -0.641 55.325 56.400 -0.724 0.000 0.806 187 E CB 0.562 29.801 29.700 -0.769 0.000 1.246 187 E HN 0.009 nan 8.360 nan 0.000 0.443 188 W N 1.918 122.914 121.300 -0.507 0.000 2.287 188 W HA 0.427 5.087 4.660 0.001 0.000 0.313 188 W C 0.099 176.293 176.519 -0.541 0.000 1.267 188 W CA -0.134 56.939 57.345 -0.454 0.000 1.201 188 W CB 1.514 30.719 29.460 -0.426 0.000 1.196 188 W HN 0.189 nan 8.180 nan 0.000 0.536 189 T N 3.757 118.226 114.554 -0.143 0.000 2.829 189 T HA 0.381 4.732 4.350 0.001 0.000 0.282 189 T C -1.116 173.394 174.700 -0.317 0.000 0.990 189 T CA -0.349 61.716 62.100 -0.058 0.000 1.028 189 T CB 0.425 69.340 68.868 0.078 0.000 0.951 189 T HN 0.071 nan 8.240 nan 0.000 0.460 190 Y N 1.722 122.058 120.300 0.060 0.000 2.409 190 Y HA 0.677 5.227 4.550 0.001 0.000 0.343 190 Y C -0.080 175.793 175.900 -0.044 0.000 0.973 190 Y CA -1.210 56.853 58.100 -0.062 0.000 1.064 190 Y CB 1.235 39.623 38.460 -0.119 0.000 1.207 190 Y HN 0.452 nan 8.280 nan 0.000 0.452 191 I N 2.095 122.703 120.570 0.063 0.000 2.466 191 I HA 0.743 4.914 4.170 0.001 0.000 0.289 191 I C -0.108 176.006 176.117 -0.005 0.000 1.026 191 I CA -0.388 60.920 61.300 0.014 0.000 1.078 191 I CB 2.255 40.230 38.000 -0.041 0.000 1.249 191 I HN 0.782 nan 8.210 nan 0.000 0.429 192 G N 5.050 113.836 108.800 -0.024 0.000 2.740 192 G HA2 0.627 4.587 3.960 0.001 0.000 0.296 192 G HA3 0.627 4.587 3.960 0.001 0.000 0.296 192 G C -1.599 173.191 174.900 -0.182 0.000 1.439 192 G CA -0.451 44.597 45.100 -0.087 0.000 1.066 192 G HN 0.293 nan 8.290 nan 0.000 0.527 193 V N 2.960 122.686 119.914 -0.314 0.000 2.435 193 V HA 0.646 4.766 4.120 0.001 0.000 0.290 193 V C -0.428 175.045 176.094 -1.035 0.000 1.030 193 V CA -0.536 61.450 62.300 -0.524 0.000 0.881 193 V CB 1.310 32.842 31.823 -0.486 0.000 0.983 193 V HN 0.984 nan 8.190 nan 0.000 0.445 194 D N 2.524 122.391 120.400 -0.888 0.000 2.958 194 D HA 0.793 5.433 4.640 0.001 0.000 0.306 194 D C 0.128 176.208 176.300 -0.367 0.000 1.226 194 D CA 0.050 53.416 54.000 -1.058 0.000 1.032 194 D CB 1.460 41.903 40.800 -0.596 0.000 1.400 194 D HN 1.178 nan 8.370 nan 0.000 0.587 195 G N -0.757 108.049 108.800 0.010 0.000 2.566 195 G HA2 0.139 4.099 3.960 0.001 0.000 0.599 195 G HA3 0.139 4.099 3.960 0.001 0.000 0.599 195 G C -2.950 172.145 174.900 0.325 0.000 1.292 195 G CA -0.436 44.752 45.100 0.147 0.000 0.922 195 G HN 0.688 nan 8.290 nan 0.000 0.514 196 P HA 0.446 nan 4.420 nan 0.000 0.278 196 P C 0.655 178.059 177.300 0.173 0.000 1.258 196 P CA -0.256 62.949 63.100 0.176 0.000 0.811 196 P CB 1.106 32.868 31.700 0.103 0.000 1.063 197 E N 1.198 121.451 120.200 0.088 0.000 2.068 197 E HA -0.247 4.103 4.350 0.001 0.000 0.207 197 E C 1.491 178.121 176.600 0.050 0.000 1.032 197 E CA 2.389 58.808 56.400 0.032 0.000 0.839 197 E CB -1.103 28.588 29.700 -0.016 0.000 0.758 197 E HN 0.723 nan 8.360 nan 0.000 0.457 198 N N -1.080 117.646 118.700 0.043 0.000 2.461 198 N HA -0.050 4.691 4.740 0.001 0.000 0.188 198 N C 0.382 175.919 175.510 0.045 0.000 1.134 198 N CA 0.301 53.370 53.050 0.031 0.000 0.878 198 N CB 0.258 38.757 38.487 0.021 0.000 0.972 198 N HN -0.081 nan 8.380 nan 0.000 0.456 199 N N 0.198 118.943 118.700 0.074 0.000 2.528 199 N HA 0.190 4.930 4.740 0.001 0.000 0.266 199 N C -1.002 174.574 175.510 0.110 0.000 1.528 199 N CA -0.206 52.894 53.050 0.082 0.000 0.959 199 N CB 0.630 39.159 38.487 0.070 0.000 1.430 199 N HN 0.356 nan 8.380 nan 0.000 0.511 200 A N 0.412 123.320 122.820 0.147 0.000 2.455 200 A HA 0.466 4.786 4.320 0.001 0.000 0.244 200 A C -0.190 177.424 177.584 0.050 0.000 1.099 200 A CA 0.207 52.339 52.037 0.159 0.000 0.786 200 A CB 0.290 19.494 19.000 0.339 0.000 1.051 200 A HN 0.432 nan 8.150 nan 0.000 0.508 201 L N 0.131 121.323 121.223 -0.052 0.000 2.505 201 L HA 0.576 4.917 4.340 0.001 0.000 0.266 201 L C -0.981 175.801 176.870 -0.147 0.000 0.954 201 L CA -0.296 54.481 54.840 -0.104 0.000 0.852 201 L CB 1.741 43.729 42.059 -0.119 0.000 1.282 201 L HN 0.753 nan 8.230 nan 0.000 0.403 202 L N 4.894 126.064 121.223 -0.088 0.000 2.312 202 L HA 0.562 4.903 4.340 0.001 0.000 0.281 202 L C -0.847 175.988 176.870 -0.058 0.000 1.070 202 L CA -0.114 54.683 54.840 -0.072 0.000 0.805 202 L CB 0.543 42.608 42.059 0.009 0.000 1.174 202 L HN 0.650 nan 8.230 nan 0.000 0.434 203 K N 6.464 126.835 120.400 -0.049 0.000 2.378 203 K HA 0.584 4.905 4.320 0.001 0.000 0.252 203 K C -1.360 175.273 176.600 0.054 0.000 0.931 203 K CA -0.621 55.672 56.287 0.008 0.000 0.794 203 K CB 2.506 35.015 32.500 0.015 0.000 1.181 203 K HN 0.509 nan 8.250 nan 0.000 0.425 204 I N 2.082 122.706 120.570 0.090 0.000 2.509 204 I HA 0.364 4.534 4.170 0.001 0.000 0.293 204 I C -0.623 175.577 176.117 0.139 0.000 1.020 204 I CA -0.842 60.515 61.300 0.095 0.000 1.088 204 I CB 1.996 40.027 38.000 0.050 0.000 1.267 204 I HN 0.459 nan 8.210 nan 0.000 0.430 205 K N 5.374 125.860 120.400 0.144 0.000 2.471 205 K HA 0.390 4.710 4.320 0.001 0.000 0.252 205 K C -2.003 174.750 176.600 0.255 0.000 0.938 205 K CA -0.602 55.738 56.287 0.088 0.000 0.796 205 K CB 1.882 34.324 32.500 -0.097 0.000 1.161 205 K HN 0.488 nan 8.250 nan 0.000 0.425 206 Y N 4.368 124.701 120.300 0.054 0.000 2.388 206 Y HA 0.363 4.913 4.550 0.001 0.000 0.328 206 Y C 0.653 176.622 175.900 0.115 0.000 0.963 206 Y CA 0.736 58.881 58.100 0.075 0.000 1.240 206 Y CB 1.153 39.634 38.460 0.035 0.000 1.118 206 Y HN 1.009 nan 8.280 nan 0.000 0.484 207 G N 4.761 113.545 108.800 -0.026 0.000 2.620 207 G HA2 -0.349 3.612 3.960 0.001 0.000 0.315 207 G HA3 -0.349 3.612 3.960 0.001 0.000 0.315 207 G C 0.899 175.885 174.900 0.143 0.000 1.179 207 G CA 0.838 45.987 45.100 0.082 0.000 0.971 207 G HN 0.507 nan 8.290 nan 0.000 0.544 208 E N 1.477 121.705 120.200 0.047 0.000 2.415 208 E HA 0.467 4.818 4.350 0.001 0.000 0.197 208 E C 1.375 177.916 176.600 -0.099 0.000 1.007 208 E CA 0.793 57.181 56.400 -0.019 0.000 0.890 208 E CB 0.408 30.117 29.700 0.015 0.000 0.891 208 E HN 0.920 nan 8.360 nan 0.000 0.496 209 A N 1.050 123.850 122.820 -0.034 0.000 2.289 209 A HA 0.407 4.727 4.320 0.001 0.000 0.298 209 A C -0.868 176.666 177.584 -0.084 0.000 1.208 209 A CA -0.433 51.603 52.037 -0.002 0.000 0.845 209 A CB -0.104 18.955 19.000 0.099 0.000 1.125 209 A HN -0.018 nan 8.150 nan 0.000 0.517 210 Y N 1.797 122.162 120.300 0.109 0.000 2.465 210 Y HA 0.221 4.772 4.550 0.001 0.000 0.331 210 Y C 1.768 177.717 175.900 0.082 0.000 1.102 210 Y CA 1.003 59.158 58.100 0.092 0.000 1.358 210 Y CB 0.779 39.276 38.460 0.061 0.000 1.213 210 Y HN 0.794 nan 8.280 nan 0.000 0.525 211 T N -2.675 111.987 114.554 0.180 0.000 2.964 211 T HA 0.247 4.598 4.350 0.001 0.000 0.250 211 T C -0.099 174.648 174.700 0.078 0.000 0.982 211 T CA 0.104 62.270 62.100 0.111 0.000 0.959 211 T CB 0.571 69.483 68.868 0.073 0.000 1.141 211 T HN 0.488 nan 8.240 nan 0.000 0.494 212 D N 0.456 120.906 120.400 0.082 0.000 2.710 212 D HA 0.480 5.120 4.640 0.001 0.000 0.276 212 D C -1.455 174.872 176.300 0.045 0.000 1.267 212 D CA -0.032 54.001 54.000 0.054 0.000 0.772 212 D CB 2.072 42.890 40.800 0.031 0.000 1.299 212 D HN 0.355 nan 8.370 nan 0.000 0.421 213 T N -1.743 112.825 114.554 0.024 0.000 2.864 213 T HA 0.685 5.035 4.350 0.001 0.000 0.299 213 T C -1.539 173.167 174.700 0.010 0.000 1.166 213 T CA -0.660 61.423 62.100 -0.028 0.000 1.007 213 T CB 1.628 70.408 68.868 -0.148 0.000 1.219 213 T HN 0.325 nan 8.240 nan 0.000 0.506 214 Y N 0.809 121.003 120.300 -0.177 0.000 2.442 214 Y HA 0.512 5.063 4.550 0.001 0.000 0.344 214 Y C -0.338 175.458 175.900 -0.172 0.000 0.976 214 Y CA -0.823 57.216 58.100 -0.102 0.000 1.040 214 Y CB 1.651 40.104 38.460 -0.011 0.000 1.228 214 Y HN 0.813 nan 8.280 nan 0.000 0.451 215 H N 2.326 121.224 119.070 -0.287 0.000 2.472 215 H HA 0.198 4.754 4.556 0.001 0.000 0.335 215 H C -0.194 175.114 175.328 -0.033 0.000 1.136 215 H CA -0.381 55.586 56.048 -0.135 0.000 1.264 215 H CB 2.074 31.738 29.762 -0.162 0.000 1.486 215 H HN 0.612 nan 8.280 nan 0.000 0.517 216 S N 1.733 117.516 115.700 0.137 0.000 2.563 216 S HA -0.078 4.392 4.470 0.001 0.000 0.294 216 S C 0.573 175.222 174.600 0.081 0.000 1.279 216 S CA -0.018 58.218 58.200 0.060 0.000 1.069 216 S CB -0.152 63.070 63.200 0.037 0.000 0.828 216 S HN 0.645 nan 8.310 nan 0.000 0.497 217 Y N 2.387 122.748 120.300 0.102 0.000 2.453 217 Y HA 0.685 5.236 4.550 0.001 0.000 0.247 217 Y C 1.076 177.016 175.900 0.067 0.000 1.124 217 Y CA -0.002 58.147 58.100 0.081 0.000 1.243 217 Y CB -0.190 38.350 38.460 0.133 0.000 1.213 217 Y HN 0.592 nan 8.280 nan 0.000 0.523 218 A N 0.308 122.995 122.820 -0.222 0.000 2.551 218 A HA 0.274 4.594 4.320 0.001 0.000 0.252 218 A C 0.406 177.945 177.584 -0.076 0.000 1.199 218 A CA 0.009 51.991 52.037 -0.091 0.000 0.972 218 A CB -0.573 18.354 19.000 -0.122 0.000 1.153 218 A HN 0.430 nan 8.150 nan 0.000 0.559 219 N N 0.148 118.801 118.700 -0.078 0.000 2.725 219 N HA -0.171 4.569 4.740 0.001 0.000 0.249 219 N C -0.564 174.931 175.510 -0.026 0.000 1.103 219 N CA 1.047 54.080 53.050 -0.027 0.000 0.707 219 N CB -1.034 37.451 38.487 -0.003 0.000 1.043 219 N HN 0.439 nan 8.380 nan 0.000 0.553 220 N N 0.775 119.447 118.700 -0.048 0.000 2.701 220 N HA 0.283 5.024 4.740 0.001 0.000 0.258 220 N C -0.797 174.694 175.510 -0.032 0.000 1.262 220 N CA -0.448 52.582 53.050 -0.034 0.000 0.780 220 N CB 0.260 38.723 38.487 -0.039 0.000 1.380 220 N HN 0.266 nan 8.380 nan 0.000 0.548 221 I N 1.128 121.705 120.570 0.011 0.000 7.316 221 I HA -0.333 3.838 4.170 0.001 0.000 0.126 221 I C 0.097 176.279 176.117 0.108 0.000 1.806 221 I CA -0.004 61.333 61.300 0.062 0.000 2.125 221 I CB -0.874 37.099 38.000 -0.045 0.000 3.572 221 I HN 0.392 nan 8.210 nan 0.000 0.196 222 L N 4.163 125.458 121.223 0.120 0.000 2.573 222 L HA 0.259 4.600 4.340 0.001 0.000 0.290 222 L C 0.623 177.619 176.870 0.210 0.000 1.247 222 L CA 1.279 56.171 54.840 0.087 0.000 0.876 222 L CB 0.282 42.383 42.059 0.070 0.000 1.123 222 L HN 0.462 nan 8.230 nan 0.000 0.505 223 R N 1.834 122.413 120.500 0.131 0.000 2.629 223 R HA 0.568 4.909 4.340 0.001 0.000 0.266 223 R C -1.048 175.293 176.300 0.067 0.000 1.051 223 R CA -0.339 55.857 56.100 0.161 0.000 0.895 223 R CB 1.922 32.298 30.300 0.126 0.000 1.246 223 R HN 0.793 nan 8.270 nan 0.000 0.459 224 T N -0.643 113.944 114.554 0.055 0.000 2.693 224 T HA 0.199 4.550 4.350 0.001 0.000 0.278 224 T C 0.446 175.130 174.700 -0.028 0.000 0.994 224 T CA -0.377 61.709 62.100 -0.023 0.000 1.033 224 T CB 1.656 70.488 68.868 -0.061 0.000 1.342 224 T HN 0.593 nan 8.240 nan 0.000 0.538 225 Q N 0.088 119.831 119.800 -0.094 0.000 2.124 225 Q HA -0.061 4.279 4.340 0.001 0.000 0.202 225 Q C -0.099 175.839 176.000 -0.103 0.000 0.977 225 Q CA 1.373 57.109 55.803 -0.111 0.000 0.850 225 Q CB 0.034 28.672 28.738 -0.167 0.000 0.901 225 Q HN 0.607 nan 8.270 nan 0.000 0.429 226 E N -0.259 119.858 120.200 -0.138 0.000 2.637 226 E HA -0.174 4.176 4.350 0.001 0.000 0.265 226 E C -0.538 175.809 176.600 -0.421 0.000 1.073 226 E CA 1.156 57.491 56.400 -0.109 0.000 0.778 226 E CB -2.218 27.591 29.700 0.182 0.000 1.362 226 E HN 0.467 nan 8.360 nan 0.000 0.413 227 S N -2.668 112.528 115.700 -0.840 0.000 2.661 227 S HA 0.740 5.210 4.470 0.001 0.000 0.268 227 S C -0.387 173.670 174.600 -0.906 0.000 1.162 227 S CA -0.613 56.959 58.200 -1.046 0.000 0.817 227 S CB 1.664 64.716 63.200 -0.246 0.000 1.141 227 S HN 0.699 nan 8.310 nan 0.000 0.477 228 A N 0.697 123.272 122.820 -0.408 0.000 2.520 228 A HA 0.492 4.812 4.320 0.001 0.000 0.245 228 A C 1.022 178.567 177.584 -0.064 0.000 1.072 228 A CA -0.074 51.913 52.037 -0.082 0.000 0.761 228 A CB -1.532 17.598 19.000 0.217 0.000 1.004 228 A HN 1.609 nan 8.150 nan 0.000 0.499 229 c N 1.886 120.458 118.600 -0.047 0.000 2.705 229 c HA 0.593 5.163 4.570 0.001 0.000 0.311 229 c C 0.301 174.422 174.090 0.051 0.000 1.576 229 c CA -1.263 55.061 56.329 -0.009 0.000 2.161 229 c CB -0.046 42.451 42.510 -0.022 0.000 2.032 229 c HN 0.800 nan 8.230 nan 0.000 0.616 230 N N -0.548 118.190 118.700 0.063 0.000 2.500 230 N HA 0.375 5.115 4.740 0.001 0.000 0.291 230 N C -1.760 173.901 175.510 0.252 0.000 1.092 230 N CA -0.137 52.978 53.050 0.109 0.000 0.890 230 N CB 1.758 40.117 38.487 -0.213 0.000 1.466 230 N HN 0.748 nan 8.380 nan 0.000 0.507 231 c N 2.594 121.378 118.600 0.307 0.000 2.351 231 c HA 0.643 5.214 4.570 0.001 0.000 0.326 231 c C 0.537 174.723 174.090 0.159 0.000 1.272 231 c CA -0.795 55.644 56.329 0.183 0.000 1.650 231 c CB 0.128 42.649 42.510 0.018 0.000 2.257 231 c HN 0.667 nan 8.230 nan 0.000 0.505 232 I N 2.225 122.830 120.570 0.058 0.000 2.499 232 I HA 0.584 4.754 4.170 0.001 0.000 0.288 232 I C 0.827 176.672 176.117 -0.453 0.000 1.048 232 I CA 0.490 61.633 61.300 -0.262 0.000 1.062 232 I CB 1.376 39.293 38.000 -0.138 0.000 1.238 232 I HN 0.952 nan 8.210 nan 0.000 0.426 233 G N 4.627 112.891 108.800 -0.893 0.000 2.258 233 G HA2 -0.184 3.776 3.960 0.001 0.000 0.274 233 G HA3 -0.184 3.776 3.960 0.001 0.000 0.274 233 G C 1.023 175.288 174.900 -1.058 0.000 1.021 233 G CA 0.470 45.106 45.100 -0.774 0.000 0.798 233 G HN 1.995 nan 8.290 nan 0.000 0.507 234 G N -1.529 106.601 108.800 -1.117 0.000 2.199 234 G HA2 -0.293 3.668 3.960 0.001 0.000 0.254 234 G HA3 -0.293 3.668 3.960 0.001 0.000 0.254 234 G C 0.134 174.504 174.900 -0.883 0.000 0.982 234 G CA 0.402 44.516 45.100 -1.643 0.000 0.632 234 G HN 1.068 nan 8.290 nan 0.000 0.529 235 N N 0.637 118.988 118.700 -0.580 0.000 2.426 235 N HA 0.464 5.205 4.740 0.001 0.000 0.257 235 N C -0.123 175.172 175.510 -0.358 0.000 1.002 235 N CA 0.193 52.969 53.050 -0.456 0.000 0.942 235 N CB 1.225 39.487 38.487 -0.375 0.000 1.112 235 N HN 0.264 nan 8.380 nan 0.000 0.499 236 c N 2.672 121.040 118.600 -0.388 0.000 2.341 236 c HA 0.494 5.065 4.570 0.001 0.000 0.338 236 c C -0.161 173.721 174.090 -0.347 0.000 1.257 236 c CA -0.771 55.430 56.329 -0.213 0.000 1.883 236 c CB -0.857 41.574 42.510 -0.132 0.000 2.334 236 c HN 0.570 nan 8.230 nan 0.000 0.524 237 Y N 2.134 122.406 120.300 -0.046 0.000 2.364 237 Y HA 0.699 5.249 4.550 0.001 0.000 0.340 237 Y C -0.127 175.787 175.900 0.023 0.000 0.975 237 Y CA -0.775 57.314 58.100 -0.019 0.000 1.089 237 Y CB 1.318 39.747 38.460 -0.051 0.000 1.192 237 Y HN 0.538 nan 8.280 nan 0.000 0.454 238 L N 4.848 126.176 121.223 0.175 0.000 2.408 238 L HA 0.560 4.901 4.340 0.001 0.000 0.268 238 L C -1.119 175.697 176.870 -0.089 0.000 0.986 238 L CA -0.862 54.001 54.840 0.038 0.000 0.820 238 L CB 1.834 43.849 42.059 -0.073 0.000 1.303 238 L HN 0.708 nan 8.230 nan 0.000 0.411 239 M N 6.495 125.914 119.600 -0.301 0.000 2.233 239 M HA 0.521 5.002 4.480 0.001 0.000 0.355 239 M C -1.036 175.020 176.300 -0.407 0.000 1.191 239 M CA -0.442 54.385 55.300 -0.789 0.000 1.101 239 M CB 0.902 33.045 32.600 -0.762 0.000 1.592 239 M HN 0.730 nan 8.290 nan 0.000 0.461 240 I N 0.741 121.087 120.570 -0.373 0.000 2.934 240 I HA 0.782 4.952 4.170 0.001 0.000 0.306 240 I C -0.920 175.171 176.117 -0.043 0.000 1.110 240 I CA -0.548 60.665 61.300 -0.144 0.000 1.019 240 I CB 2.601 40.559 38.000 -0.070 0.000 1.227 240 I HN 0.617 nan 8.210 nan 0.000 0.434 241 T N 0.971 115.546 114.554 0.034 0.000 2.816 241 T HA 0.512 4.862 4.350 0.001 0.000 0.299 241 T C -2.097 172.593 174.700 -0.018 0.000 1.230 241 T CA -0.225 61.919 62.100 0.074 0.000 1.007 241 T CB 1.817 70.700 68.868 0.025 0.000 1.289 241 T HN 0.900 nan 8.240 nan 0.000 0.508 242 D N -0.709 119.625 120.400 -0.110 0.000 2.836 242 D HA 0.604 5.245 4.640 0.001 0.000 0.215 242 D C -0.382 175.807 176.300 -0.186 0.000 1.255 242 D CA 0.897 54.731 54.000 -0.276 0.000 0.822 242 D CB 1.642 41.947 40.800 -0.825 0.000 1.656 242 D HN 1.068 nan 8.370 nan 0.000 0.511 243 G N 0.661 109.380 108.800 -0.135 0.000 2.369 243 G HA2 0.342 4.303 3.960 0.001 0.000 0.295 243 G HA3 0.342 4.303 3.960 0.001 0.000 0.295 243 G C -1.149 173.706 174.900 -0.076 0.000 1.298 243 G CA -0.177 44.864 45.100 -0.097 0.000 0.940 243 G HN 0.561 nan 8.290 nan 0.000 0.536 244 S N -0.307 115.358 115.700 -0.057 0.000 2.548 244 S HA 0.536 5.007 4.470 0.001 0.000 0.277 244 S C 1.701 176.303 174.600 0.004 0.000 1.315 244 S CA 0.894 59.080 58.200 -0.024 0.000 1.050 244 S CB 1.027 64.224 63.200 -0.005 0.000 0.918 244 S HN 2.082 nan 8.310 nan 0.000 0.497 245 A N 4.108 126.945 122.820 0.029 0.000 2.178 245 A HA 0.046 4.367 4.320 0.001 0.000 0.218 245 A C 2.059 179.703 177.584 0.100 0.000 1.157 245 A CA 1.519 53.610 52.037 0.090 0.000 0.689 245 A CB -0.422 18.603 19.000 0.041 0.000 0.787 245 A HN 0.733 nan 8.150 nan 0.000 0.465 246 S N -2.314 113.409 115.700 0.037 0.000 2.540 246 S HA 0.406 4.877 4.470 0.001 0.000 0.222 246 S C 1.040 175.597 174.600 -0.072 0.000 1.008 246 S CA 0.331 58.507 58.200 -0.039 0.000 0.939 246 S CB 0.505 63.682 63.200 -0.037 0.000 0.865 246 S HN 0.775 nan 8.310 nan 0.000 0.499 247 G N 1.056 109.867 108.800 0.018 0.000 3.340 247 G HA2 0.459 4.419 3.960 0.001 0.000 0.176 247 G HA3 0.459 4.419 3.960 0.001 0.000 0.176 247 G C -0.797 174.207 174.900 0.174 0.000 1.103 247 G CA -0.511 44.629 45.100 0.066 0.000 0.779 247 G HN 0.146 nan 8.290 nan 0.000 0.673 248 I N 1.780 122.434 120.570 0.139 0.000 2.496 248 I HA 0.388 4.559 4.170 0.001 0.000 0.285 248 I C -0.280 175.764 176.117 -0.122 0.000 1.080 248 I CA 0.125 61.477 61.300 0.086 0.000 1.404 248 I CB 0.647 38.700 38.000 0.088 0.000 1.403 248 I HN 0.066 nan 8.210 nan 0.000 0.539 249 S N 5.325 120.841 115.700 -0.307 0.000 2.383 249 S HA 0.174 4.644 4.470 0.001 0.000 0.196 249 S C -0.142 174.387 174.600 -0.119 0.000 1.364 249 S CA -0.707 57.310 58.200 -0.304 0.000 1.212 249 S CB 0.680 63.526 63.200 -0.589 0.000 1.171 249 S HN 0.595 nan 8.310 nan 0.000 0.456 250 E N 2.516 122.740 120.200 0.041 0.000 2.052 250 E HA 0.249 4.600 4.350 0.001 0.000 0.283 250 E C 0.478 177.194 176.600 0.193 0.000 1.071 250 E CA -0.576 55.895 56.400 0.118 0.000 0.851 250 E CB 0.272 30.053 29.700 0.136 0.000 1.066 250 E HN 0.781 nan 8.360 nan 0.000 0.396 251 C N 3.890 123.269 119.300 0.131 0.000 2.657 251 C HA 0.550 5.010 4.460 0.001 0.000 0.404 251 C C 0.207 175.242 174.990 0.076 0.000 1.291 251 C CA -0.716 58.360 59.018 0.097 0.000 2.218 251 C CB 0.118 27.854 27.740 -0.008 0.000 2.687 251 C HN 0.798 nan 8.230 nan 0.000 0.634 252 R N 0.960 121.445 120.500 -0.024 0.000 2.930 252 R HA 0.750 5.091 4.340 0.001 0.000 0.257 252 R C -1.581 174.551 176.300 -0.280 0.000 1.107 252 R CA -0.506 55.546 56.100 -0.079 0.000 0.999 252 R CB 1.247 31.447 30.300 -0.166 0.000 1.209 252 R HN 0.689 nan 8.270 nan 0.000 0.486 253 F N 0.810 120.669 119.950 -0.153 0.000 2.520 253 F HA 0.466 4.993 4.527 0.001 0.000 0.322 253 F C -0.347 175.323 175.800 -0.218 0.000 1.103 253 F CA -0.794 57.126 58.000 -0.134 0.000 0.926 253 F CB 1.631 40.597 39.000 -0.056 0.000 1.154 253 F HN 0.023 nan 8.300 nan 0.000 0.453 254 L N 3.203 124.380 121.223 -0.077 0.000 2.317 254 L HA 0.514 4.854 4.340 0.001 0.000 0.281 254 L C -0.392 176.398 176.870 -0.134 0.000 1.024 254 L CA -0.936 53.794 54.840 -0.183 0.000 0.810 254 L CB 1.861 43.745 42.059 -0.292 0.000 1.240 254 L HN 0.520 nan 8.230 nan 0.000 0.427 255 K N 3.968 124.238 120.400 -0.216 0.000 2.265 255 K HA 0.648 4.969 4.320 0.001 0.000 0.267 255 K C -1.288 175.098 176.600 -0.355 0.000 0.994 255 K CA -0.405 55.624 56.287 -0.430 0.000 0.860 255 K CB 1.033 33.287 32.500 -0.411 0.000 1.099 255 K HN 0.531 nan 8.250 nan 0.000 0.448 256 I N 4.050 124.386 120.570 -0.390 0.000 2.466 256 I HA 0.393 4.563 4.170 0.001 0.000 0.289 256 I C -0.535 175.391 176.117 -0.319 0.000 1.026 256 I CA -0.835 60.296 61.300 -0.282 0.000 1.078 256 I CB 2.081 39.957 38.000 -0.207 0.000 1.249 256 I HN 0.534 nan 8.210 nan 0.000 0.429 257 R N 5.163 125.483 120.500 -0.300 0.000 2.476 257 R HA 0.349 4.689 4.340 0.001 0.000 0.305 257 R C -0.423 175.649 176.300 -0.381 0.000 0.965 257 R CA -0.365 55.530 56.100 -0.342 0.000 0.867 257 R CB 1.046 31.165 30.300 -0.303 0.000 1.176 257 R HN 0.679 nan 8.270 nan 0.000 0.447 258 E N 2.635 122.516 120.200 -0.532 0.000 2.294 258 E HA -0.286 4.064 4.350 0.001 0.000 0.228 258 E C 0.501 176.509 176.600 -0.987 0.000 1.253 258 E CA 0.907 56.697 56.400 -1.018 0.000 0.716 258 E CB -1.025 28.399 29.700 -0.460 0.000 1.184 258 E HN 1.150 nan 8.360 nan 0.000 0.374 259 G N -0.414 107.968 108.800 -0.697 0.000 2.195 259 G HA2 -0.339 3.622 3.960 0.001 0.000 0.246 259 G HA3 -0.339 3.622 3.960 0.001 0.000 0.246 259 G C 0.201 175.006 174.900 -0.157 0.000 0.984 259 G CA 0.322 45.242 45.100 -0.300 0.000 0.633 259 G HN 0.276 nan 8.290 nan 0.000 0.525 260 R N -0.450 119.937 120.500 -0.189 0.000 2.670 260 R HA 0.663 5.003 4.340 0.001 0.000 0.289 260 R C -0.096 176.134 176.300 -0.118 0.000 0.965 260 R CA -0.977 55.056 56.100 -0.111 0.000 0.899 260 R CB 1.569 31.814 30.300 -0.092 0.000 1.173 260 R HN 0.196 nan 8.270 nan 0.000 0.456 261 I N 4.460 124.988 120.570 -0.070 0.000 2.396 261 I HA 0.072 4.242 4.170 0.001 0.000 0.289 261 I C 1.445 177.520 176.117 -0.069 0.000 1.056 261 I CA 0.263 61.518 61.300 -0.074 0.000 1.365 261 I CB 0.753 38.747 38.000 -0.010 0.000 1.407 261 I HN 0.683 nan 8.210 nan 0.000 0.509 262 I N 2.665 123.169 120.570 -0.110 0.000 4.139 262 I HA 0.401 4.572 4.170 0.001 0.000 0.335 262 I C 0.370 176.441 176.117 -0.077 0.000 1.327 262 I CA -0.058 61.188 61.300 -0.090 0.000 1.112 262 I CB 0.197 38.130 38.000 -0.112 0.000 1.058 262 I HN 0.438 nan 8.210 nan 0.000 0.396 263 K N 1.700 122.042 120.400 -0.096 0.000 2.572 263 K HA 0.392 4.712 4.320 0.001 0.000 0.263 263 K C -1.440 175.078 176.600 -0.136 0.000 0.932 263 K CA -0.441 55.793 56.287 -0.088 0.000 0.838 263 K CB 2.264 34.718 32.500 -0.077 0.000 1.366 263 K HN 0.114 nan 8.250 nan 0.000 0.425 264 E N 3.387 123.480 120.200 -0.179 0.000 2.216 264 E HA 0.396 4.746 4.350 0.001 0.000 0.279 264 E C -0.637 175.616 176.600 -0.578 0.000 0.997 264 E CA -0.568 55.601 56.400 -0.385 0.000 0.817 264 E CB 1.711 31.147 29.700 -0.441 0.000 1.096 264 E HN 0.335 nan 8.360 nan 0.000 0.393 265 I N 3.376 123.623 120.570 -0.538 0.000 2.418 265 I HA 0.273 4.444 4.170 0.001 0.000 0.287 265 I C -1.046 174.831 176.117 -0.399 0.000 1.008 265 I CA -0.769 60.308 61.300 -0.372 0.000 1.104 265 I CB 0.769 38.727 38.000 -0.070 0.000 1.264 265 I HN 0.392 nan 8.210 nan 0.000 0.438 266 F N 6.591 126.574 119.950 0.054 0.000 2.334 266 F HA 0.480 5.007 4.527 0.001 0.000 0.367 266 F C -2.082 173.756 175.800 0.062 0.000 1.115 266 F CA -2.566 55.458 58.000 0.042 0.000 1.116 266 F CB 0.208 39.212 39.000 0.006 0.000 1.230 266 F HN 0.210 nan 8.300 nan 0.000 0.484 267 P HA 0.258 nan 4.420 nan 0.000 0.274 267 P C -0.121 177.264 177.300 0.141 0.000 1.231 267 P CA -0.387 62.820 63.100 0.178 0.000 0.790 267 P CB 0.799 32.630 31.700 0.218 0.000 0.951 268 T N -1.894 112.719 114.554 0.098 0.000 2.948 268 T HA 0.718 5.069 4.350 0.001 0.000 0.285 268 T C 0.525 175.235 174.700 0.017 0.000 1.019 268 T CA 0.026 62.160 62.100 0.056 0.000 1.013 268 T CB 1.361 70.255 68.868 0.044 0.000 1.117 268 T HN 0.763 nan 8.240 nan 0.000 0.533 269 G N 1.005 109.792 108.800 -0.021 0.000 2.503 269 G HA2 -0.175 3.786 3.960 0.001 0.000 0.235 269 G HA3 -0.175 3.786 3.960 0.001 0.000 0.235 269 G C -0.241 174.619 174.900 -0.065 0.000 1.179 269 G CA -0.315 44.739 45.100 -0.077 0.000 0.944 269 G HN 0.877 nan 8.290 nan 0.000 0.580 270 R N 1.610 122.052 120.500 -0.097 0.000 2.609 270 R HA 0.331 4.671 4.340 0.001 0.000 0.271 270 R C 1.420 177.723 176.300 0.005 0.000 1.403 270 R CA 0.826 56.887 56.100 -0.064 0.000 1.138 270 R CB -0.299 29.943 30.300 -0.097 0.000 1.142 270 R HN 1.263 nan 8.270 nan 0.000 0.559 271 V N 0.969 120.896 119.914 0.022 0.000 3.528 271 V HA 0.147 4.267 4.120 0.001 0.000 0.294 271 V C 1.967 178.109 176.094 0.080 0.000 1.404 271 V CA -0.138 62.201 62.300 0.065 0.000 1.065 271 V CB 0.048 31.913 31.823 0.069 0.000 0.904 271 V HN 0.449 nan 8.190 nan 0.000 0.435 272 K N 1.035 121.471 120.400 0.060 0.000 2.049 272 K HA -0.263 4.057 4.320 0.001 0.000 0.219 272 K C 0.631 177.370 176.600 0.231 0.000 1.056 272 K CA 2.478 58.817 56.287 0.087 0.000 0.946 272 K CB -0.201 32.289 32.500 -0.017 0.000 0.723 272 K HN 0.801 nan 8.250 nan 0.000 0.453 273 H N -1.245 117.924 119.070 0.165 0.000 3.224 273 H HA 0.221 4.777 4.556 0.001 0.000 0.331 273 H C -1.822 173.575 175.328 0.115 0.000 1.002 273 H CA -0.666 55.485 56.048 0.172 0.000 1.473 273 H CB 1.689 31.605 29.762 0.257 0.000 1.830 273 H HN -0.017 nan 8.280 nan 0.000 0.485 274 T N 5.371 120.111 114.554 0.310 0.000 2.928 274 T HA 0.286 4.637 4.350 0.001 0.000 0.296 274 T C -1.015 173.793 174.700 0.180 0.000 1.000 274 T CA -0.978 61.259 62.100 0.228 0.000 0.989 274 T CB 1.558 70.513 68.868 0.147 0.000 1.005 274 T HN 0.625 nan 8.240 nan 0.000 0.442 275 E N 1.328 121.624 120.200 0.160 0.000 2.416 275 E HA 0.480 4.830 4.350 0.001 0.000 0.273 275 E C -0.890 175.729 176.600 0.032 0.000 0.935 275 E CA -1.272 55.181 56.400 0.089 0.000 0.784 275 E CB 1.640 31.414 29.700 0.123 0.000 1.301 275 E HN 0.647 nan 8.360 nan 0.000 0.454 276 E N -0.221 119.982 120.200 0.005 0.000 2.228 276 E HA -0.201 4.150 4.350 0.001 0.000 0.213 276 E C -0.724 175.863 176.600 -0.022 0.000 1.282 276 E CA 0.148 56.531 56.400 -0.028 0.000 0.707 276 E CB -1.701 27.951 29.700 -0.080 0.000 1.150 276 E HN 0.407 nan 8.360 nan 0.000 0.362 277 c N 1.120 119.713 118.600 -0.011 0.000 2.590 277 c HA 0.054 4.624 4.570 0.001 0.000 0.411 277 c C 1.284 175.404 174.090 0.050 0.000 1.420 277 c CA 0.027 56.375 56.329 0.031 0.000 1.643 277 c CB -0.293 42.255 42.510 0.063 0.000 2.528 277 c HN 0.297 nan 8.230 nan 0.000 0.606 278 T N 3.977 118.594 114.554 0.104 0.000 2.738 278 T HA 0.343 4.693 4.350 0.001 0.000 0.298 278 T C -0.048 174.776 174.700 0.207 0.000 0.962 278 T CA -0.229 61.969 62.100 0.164 0.000 0.972 278 T CB 0.109 69.120 68.868 0.238 0.000 0.928 278 T HN 0.788 nan 8.240 nan 0.000 0.474 279 c N 2.985 121.660 118.600 0.126 0.000 2.493 279 c HA 1.007 5.578 4.570 0.001 0.000 0.326 279 c C 0.995 175.088 174.090 0.005 0.000 1.200 279 c CA -0.537 55.841 56.329 0.081 0.000 1.739 279 c CB 1.079 43.617 42.510 0.047 0.000 2.300 279 c HN 1.103 nan 8.230 nan 0.000 0.500 280 G N 0.344 109.129 108.800 -0.025 0.000 2.649 280 G HA2 0.676 4.636 3.960 0.001 0.000 0.290 280 G HA3 0.676 4.636 3.960 0.001 0.000 0.290 280 G C -1.659 173.101 174.900 -0.232 0.000 1.426 280 G CA -0.478 44.591 45.100 -0.051 0.000 0.794 280 G HN 0.435 nan 8.290 nan 0.000 0.483 281 F N 1.029 120.916 119.950 -0.104 0.000 2.420 281 F HA 0.498 5.026 4.527 0.001 0.000 0.352 281 F C 1.404 176.799 175.800 -0.676 0.000 1.108 281 F CA 0.161 57.998 58.000 -0.272 0.000 1.162 281 F CB 2.045 40.966 39.000 -0.132 0.000 1.118 281 F HN 0.545 nan 8.300 nan 0.000 0.510 282 A N 2.309 124.794 122.820 -0.557 0.000 2.132 282 A HA 0.329 4.650 4.320 0.001 0.000 0.213 282 A C 0.628 178.128 177.584 -0.140 0.000 1.154 282 A CA 1.005 52.724 52.037 -0.529 0.000 0.753 282 A CB -0.272 18.561 19.000 -0.277 0.000 0.826 282 A HN 0.750 nan 8.150 nan 0.000 0.469 283 S N -2.953 112.731 115.700 -0.027 0.000 2.663 283 S HA 0.159 4.629 4.470 0.001 0.000 0.264 283 S C -0.154 174.461 174.600 0.025 0.000 1.112 283 S CA -0.279 57.922 58.200 0.000 0.000 0.823 283 S CB -0.151 63.043 63.200 -0.009 0.000 1.111 283 S HN -0.012 nan 8.310 nan 0.000 0.476 284 N N 0.631 119.318 118.700 -0.023 0.000 2.443 284 N HA -0.000 4.740 4.740 0.001 0.000 0.184 284 N C 1.139 176.663 175.510 0.024 0.000 1.037 284 N CA 1.203 54.234 53.050 -0.031 0.000 0.896 284 N CB -0.297 38.172 38.487 -0.030 0.000 0.959 284 N HN 0.648 nan 8.380 nan 0.000 0.442 285 K N -0.804 119.611 120.400 0.025 0.000 2.335 285 K HA 0.103 4.424 4.320 0.001 0.000 0.195 285 K C -0.340 176.254 176.600 -0.010 0.000 1.058 285 K CA 0.609 56.901 56.287 0.008 0.000 0.988 285 K CB 0.572 33.069 32.500 -0.005 0.000 0.880 285 K HN -0.099 nan 8.250 nan 0.000 0.513 286 T N 0.876 115.431 114.554 0.002 0.000 2.881 286 T HA 0.447 4.798 4.350 0.001 0.000 0.290 286 T C -0.655 173.984 174.700 -0.102 0.000 1.000 286 T CA -0.604 61.456 62.100 -0.067 0.000 0.978 286 T CB 1.899 70.728 68.868 -0.066 0.000 0.997 286 T HN 0.002 nan 8.240 nan 0.000 0.443 287 I N 2.564 122.985 120.570 -0.247 0.000 2.392 287 I HA 0.431 4.602 4.170 0.001 0.000 0.295 287 I C 0.224 176.210 176.117 -0.217 0.000 0.985 287 I CA -0.642 60.443 61.300 -0.358 0.000 1.221 287 I CB 1.570 39.235 38.000 -0.558 0.000 1.366 287 I HN 0.553 nan 8.210 nan 0.000 0.467 288 E N 4.486 124.641 120.200 -0.075 0.000 2.256 288 E HA 0.589 4.939 4.350 0.001 0.000 0.267 288 E C -1.617 175.006 176.600 0.038 0.000 0.892 288 E CA -0.703 55.689 56.400 -0.014 0.000 0.775 288 E CB 2.432 32.277 29.700 0.242 0.000 1.207 288 E HN 0.485 nan 8.360 nan 0.000 0.420 289 c N 1.662 120.120 118.600 -0.237 0.000 2.609 289 c HA 0.771 5.342 4.570 0.001 0.000 0.313 289 c C -0.268 173.581 174.090 -0.402 0.000 1.175 289 c CA -0.754 55.521 56.329 -0.090 0.000 1.434 289 c CB 0.960 43.505 42.510 0.059 0.000 2.005 289 c HN 0.793 nan 8.230 nan 0.000 0.471 290 A N 1.807 124.505 122.820 -0.204 0.000 2.271 290 A HA 0.789 5.109 4.320 0.001 0.000 0.317 290 A C -0.151 177.435 177.584 0.003 0.000 1.245 290 A CA -0.189 51.733 52.037 -0.191 0.000 0.857 290 A CB 0.135 19.002 19.000 -0.222 0.000 1.175 290 A HN 1.006 nan 8.150 nan 0.000 0.512 291 c N 0.836 119.453 118.600 0.028 0.000 3.082 291 c HA 0.856 5.427 4.570 0.001 0.000 0.384 291 c C 0.318 174.429 174.090 0.035 0.000 1.832 291 c CA -0.818 55.536 56.329 0.042 0.000 1.605 291 c CB 1.319 43.867 42.510 0.065 0.000 2.303 291 c HN 0.948 nan 8.230 nan 0.000 0.473 292 R N 1.053 121.571 120.500 0.030 0.000 2.534 292 R HA 0.427 4.767 4.340 0.001 0.000 0.301 292 R C -1.835 174.471 176.300 0.010 0.000 0.961 292 R CA -0.077 56.025 56.100 0.002 0.000 0.871 292 R CB 1.175 31.458 30.300 -0.029 0.000 1.170 292 R HN 0.859 nan 8.270 nan 0.000 0.446 293 D N 3.056 123.422 120.400 -0.058 0.000 2.392 293 D HA 0.082 4.723 4.640 0.001 0.000 0.228 293 D C -0.326 175.758 176.300 -0.360 0.000 1.074 293 D CA -0.281 53.599 54.000 -0.201 0.000 0.838 293 D CB 1.455 42.208 40.800 -0.079 0.000 1.067 293 D HN 0.654 nan 8.370 nan 0.000 0.511 294 N N 1.729 120.037 118.700 -0.653 0.000 2.336 294 N HA 0.042 4.783 4.740 0.001 0.000 0.189 294 N C 0.387 175.638 175.510 -0.432 0.000 1.113 294 N CA 0.299 53.111 53.050 -0.397 0.000 0.858 294 N CB 0.521 38.895 38.487 -0.188 0.000 0.970 294 N HN 0.141 nan 8.380 nan 0.000 0.471 295 S N -1.530 113.787 115.700 -0.639 0.000 3.039 295 S HA 0.180 4.651 4.470 0.001 0.000 0.251 295 S C 0.625 174.931 174.600 -0.490 0.000 1.064 295 S CA -0.081 57.742 58.200 -0.628 0.000 0.822 295 S CB -0.015 62.541 63.200 -1.074 0.000 0.802 295 S HN 0.250 nan 8.310 nan 0.000 0.519 296 Y N 1.662 121.875 120.300 -0.144 0.000 2.500 296 Y HA 0.444 4.994 4.550 0.001 0.000 0.284 296 Y C 1.193 177.032 175.900 -0.102 0.000 1.118 296 Y CA 0.299 58.346 58.100 -0.089 0.000 1.241 296 Y CB 0.215 38.645 38.460 -0.050 0.000 1.171 296 Y HN 0.206 nan 8.280 nan 0.000 0.540 297 T N -1.283 113.281 114.554 0.017 0.000 2.894 297 T HA 0.649 4.999 4.350 0.001 0.000 0.309 297 T C 0.088 174.727 174.700 -0.103 0.000 1.208 297 T CA -0.148 61.918 62.100 -0.056 0.000 1.016 297 T CB 1.518 70.358 68.868 -0.047 0.000 1.192 297 T HN 0.023 nan 8.240 nan 0.000 0.491 298 A N 2.650 125.376 122.820 -0.158 0.000 2.275 298 A HA 0.358 4.678 4.320 0.001 0.000 0.212 298 A C 0.747 178.250 177.584 -0.134 0.000 1.201 298 A CA 0.088 52.040 52.037 -0.142 0.000 0.843 298 A CB -0.187 18.727 19.000 -0.144 0.000 0.873 298 A HN 0.692 nan 8.150 nan 0.000 0.492 299 K N 1.139 121.438 120.400 -0.169 0.000 2.270 299 K HA 0.265 4.585 4.320 0.001 0.000 0.276 299 K C -0.282 176.308 176.600 -0.017 0.000 1.023 299 K CA -0.277 55.965 56.287 -0.074 0.000 0.955 299 K CB 0.786 33.237 32.500 -0.082 0.000 0.975 299 K HN 0.279 nan 8.250 nan 0.000 0.471 300 R N 3.083 123.593 120.500 0.016 0.000 2.389 300 R HA 0.155 4.495 4.340 0.001 0.000 0.295 300 R C -2.264 174.104 176.300 0.113 0.000 1.075 300 R CA -1.853 54.276 56.100 0.049 0.000 1.005 300 R CB 0.282 30.613 30.300 0.052 0.000 0.987 300 R HN 0.372 nan 8.270 nan 0.000 0.452 301 P HA -0.007 nan 4.420 nan 0.000 0.269 301 P C -1.016 176.449 177.300 0.274 0.000 1.215 301 P CA 0.236 63.441 63.100 0.175 0.000 0.780 301 P CB 0.399 32.184 31.700 0.142 0.000 0.898 302 F N 2.162 122.240 119.950 0.213 0.000 2.579 302 F HA 0.335 4.863 4.527 0.001 0.000 0.325 302 F C -0.943 175.113 175.800 0.427 0.000 1.162 302 F CA -0.732 57.432 58.000 0.273 0.000 0.946 302 F CB 1.155 40.338 39.000 0.306 0.000 1.211 302 F HN -0.065 nan 8.300 nan 0.000 0.447 303 V N 5.567 125.510 119.914 0.048 0.000 2.481 303 V HA 0.419 4.539 4.120 0.001 0.000 0.286 303 V C -0.560 175.551 176.094 0.028 0.000 1.042 303 V CA -0.791 61.602 62.300 0.154 0.000 0.928 303 V CB 1.656 33.544 31.823 0.110 0.000 0.986 303 V HN 0.587 nan 8.190 nan 0.000 0.462 304 K N 4.886 125.384 120.400 0.163 0.000 2.559 304 K HA 0.532 4.853 4.320 0.001 0.000 0.249 304 K C -1.195 175.371 176.600 -0.055 0.000 0.958 304 K CA -0.423 55.867 56.287 0.005 0.000 0.901 304 K CB 2.041 34.512 32.500 -0.049 0.000 1.124 304 K HN 0.523 nan 8.250 nan 0.000 0.437 305 L N 3.332 124.426 121.223 -0.215 0.000 2.272 305 L HA 0.327 4.668 4.340 0.001 0.000 0.289 305 L C -0.586 176.132 176.870 -0.254 0.000 1.032 305 L CA -0.651 53.998 54.840 -0.319 0.000 0.810 305 L CB 0.954 42.652 42.059 -0.601 0.000 1.205 305 L HN 0.620 nan 8.230 nan 0.000 0.422 306 N N 4.035 122.627 118.700 -0.179 0.000 2.414 306 N HA 0.056 4.796 4.740 0.001 0.000 0.256 306 N C 0.571 175.975 175.510 -0.177 0.000 1.029 306 N CA -0.301 52.668 53.050 -0.134 0.000 0.948 306 N CB 1.831 40.282 38.487 -0.060 0.000 1.102 306 N HN 0.557 nan 8.380 nan 0.000 0.496 307 V N 1.111 120.906 119.914 -0.198 0.000 3.573 307 V HA 0.139 4.259 4.120 0.001 0.000 0.270 307 V C 1.266 177.339 176.094 -0.034 0.000 1.221 307 V CA 0.884 63.052 62.300 -0.220 0.000 1.163 307 V CB -0.468 31.172 31.823 -0.305 0.000 0.847 307 V HN 0.544 nan 8.190 nan 0.000 0.468 308 E N 1.752 121.940 120.200 -0.021 0.000 2.127 308 E HA -0.047 4.303 4.350 0.001 0.000 0.191 308 E C 2.248 178.855 176.600 0.011 0.000 0.964 308 E CA 1.376 57.782 56.400 0.009 0.000 0.832 308 E CB -0.047 29.657 29.700 0.007 0.000 0.790 308 E HN 0.810 nan 8.360 nan 0.000 0.465 309 T N -1.753 112.800 114.554 -0.002 0.000 3.065 309 T HA 0.000 4.351 4.350 0.001 0.000 0.252 309 T C 0.172 174.876 174.700 0.007 0.000 1.099 309 T CA 0.075 62.178 62.100 0.006 0.000 1.063 309 T CB 0.081 68.952 68.868 0.006 0.000 0.948 309 T HN -0.114 nan 8.240 nan 0.000 0.506 310 D N 2.417 122.812 120.400 -0.007 0.000 2.705 310 D HA -0.115 4.526 4.640 0.001 0.000 0.240 310 D C -0.115 176.173 176.300 -0.021 0.000 1.137 310 D CA 1.448 55.446 54.000 -0.004 0.000 0.677 310 D CB -1.693 39.140 40.800 0.054 0.000 1.049 310 D HN 0.815 nan 8.370 nan 0.000 0.427 311 T N -2.905 111.623 114.554 -0.043 0.000 2.887 311 T HA 0.831 5.181 4.350 0.001 0.000 0.288 311 T C -0.271 174.397 174.700 -0.054 0.000 1.021 311 T CA -0.436 61.653 62.100 -0.019 0.000 1.000 311 T CB 2.861 71.737 68.868 0.013 0.000 1.034 311 T HN 0.341 nan 8.240 nan 0.000 0.467 312 A N 1.447 124.254 122.820 -0.022 0.000 2.435 312 A HA 0.838 5.158 4.320 0.001 0.000 0.304 312 A C -0.761 176.868 177.584 0.076 0.000 1.064 312 A CA -0.824 51.194 52.037 -0.032 0.000 0.727 312 A CB 1.758 20.674 19.000 -0.139 0.000 1.284 312 A HN 0.993 nan 8.150 nan 0.000 0.415 313 E N 1.035 121.326 120.200 0.150 0.000 2.317 313 E HA 0.725 5.075 4.350 0.001 0.000 0.270 313 E C -1.757 175.016 176.600 0.289 0.000 0.885 313 E CA -0.551 55.969 56.400 0.201 0.000 0.760 313 E CB 1.726 31.600 29.700 0.290 0.000 1.227 313 E HN 0.593 nan 8.360 nan 0.000 0.434 314 I N 3.193 123.822 120.570 0.098 0.000 2.534 314 I HA 0.514 4.684 4.170 0.001 0.000 0.288 314 I C -0.424 175.560 176.117 -0.222 0.000 1.077 314 I CA -0.691 60.675 61.300 0.110 0.000 1.051 314 I CB 1.911 39.990 38.000 0.132 0.000 1.234 314 I HN 0.378 nan 8.210 nan 0.000 0.425 315 R N 4.962 125.254 120.500 -0.346 0.000 2.808 315 R HA 0.647 4.987 4.340 0.001 0.000 0.272 315 R C -1.175 175.073 176.300 -0.088 0.000 0.995 315 R CA -1.145 54.634 56.100 -0.534 0.000 0.917 315 R CB 2.566 32.088 30.300 -1.297 0.000 1.217 315 R HN 0.446 nan 8.270 nan 0.000 0.471 316 L N 2.259 123.447 121.223 -0.057 0.000 2.485 316 L HA 0.168 4.509 4.340 0.001 0.000 0.275 316 L C 0.653 177.595 176.870 0.121 0.000 1.207 316 L CA 0.302 55.174 54.840 0.052 0.000 0.855 316 L CB 0.210 42.266 42.059 -0.005 0.000 1.114 316 L HN 0.426 nan 8.230 nan 0.000 0.485 317 M N 2.141 121.820 119.600 0.132 0.000 2.252 317 M HA -0.064 4.416 4.480 0.001 0.000 0.348 317 M C 0.950 177.256 176.300 0.010 0.000 1.334 317 M CA 0.124 55.443 55.300 0.031 0.000 1.071 317 M CB 0.669 33.244 32.600 -0.041 0.000 1.763 317 M HN 0.790 nan 8.290 nan 0.000 0.452 318 c N 2.596 121.188 118.600 -0.014 0.000 2.594 318 c HA 0.031 4.601 4.570 0.001 0.000 0.265 318 c C 1.598 175.687 174.090 -0.003 0.000 1.351 318 c CA 0.248 56.580 56.329 0.006 0.000 1.744 318 c CB -0.492 42.020 42.510 0.004 0.000 1.890 318 c HN 0.895 nan 8.230 nan 0.000 0.551 319 T N 1.073 115.583 114.554 -0.072 0.000 2.937 319 T HA -0.021 4.329 4.350 0.001 0.000 0.316 319 T C 1.228 175.840 174.700 -0.148 0.000 1.079 319 T CA 0.707 62.726 62.100 -0.135 0.000 1.131 319 T CB 0.500 69.225 68.868 -0.239 0.000 1.000 319 T HN 0.767 nan 8.240 nan 0.000 0.549 320 E N 1.723 121.768 120.200 -0.258 0.000 2.427 320 E HA 0.002 4.352 4.350 0.001 0.000 0.196 320 E C 0.303 176.353 176.600 -0.918 0.000 1.028 320 E CA 0.285 56.369 56.400 -0.526 0.000 0.864 320 E CB -0.082 29.429 29.700 -0.315 0.000 0.813 320 E HN 0.491 nan 8.360 nan 0.000 0.514 321 T N 2.469 116.675 114.554 -0.579 0.000 3.414 321 T HA 0.110 4.461 4.350 0.001 0.000 0.304 321 T C -0.954 173.464 174.700 -0.469 0.000 1.241 321 T CA -0.455 61.323 62.100 -0.536 0.000 1.076 321 T CB -0.628 67.973 68.868 -0.445 0.000 1.134 321 T HN 0.080 nan 8.240 nan 0.000 0.759 322 Y N 1.655 121.831 120.300 -0.207 0.000 2.544 322 Y HA 0.142 4.693 4.550 0.001 0.000 0.330 322 Y C 1.253 177.028 175.900 -0.207 0.000 1.136 322 Y CA -1.274 56.717 58.100 -0.183 0.000 1.417 322 Y CB 0.084 38.470 38.460 -0.123 0.000 1.229 322 Y HN 0.466 nan 8.280 nan 0.000 0.532 323 L N 1.195 122.389 121.223 -0.048 0.000 2.529 323 L HA 0.072 4.412 4.340 0.001 0.000 0.223 323 L C 0.794 177.640 176.870 -0.040 0.000 1.113 323 L CA 0.214 54.989 54.840 -0.108 0.000 0.861 323 L CB 0.017 41.995 42.059 -0.135 0.000 1.012 323 L HN 0.598 nan 8.230 nan 0.000 0.461 324 D N -0.048 120.342 120.400 -0.017 0.000 2.398 324 D HA 0.216 4.857 4.640 0.001 0.000 0.247 324 D C -0.363 175.924 176.300 -0.022 0.000 1.227 324 D CA 0.439 54.426 54.000 -0.021 0.000 0.980 324 D CB 1.298 42.076 40.800 -0.037 0.000 1.106 324 D HN -0.169 nan 8.370 nan 0.000 0.493 325 T N 1.835 116.370 114.554 -0.032 0.000 3.011 325 T HA 0.400 4.750 4.350 0.001 0.000 0.303 325 T C -2.529 172.137 174.700 -0.058 0.000 0.997 325 T CA -1.003 61.072 62.100 -0.042 0.000 1.007 325 T CB 2.073 70.912 68.868 -0.049 0.000 1.017 325 T HN 0.140 nan 8.240 nan 0.000 0.443 326 P HA 0.439 nan 4.420 nan 0.000 0.271 326 P C -0.494 176.782 177.300 -0.041 0.000 1.233 326 P CA -0.534 62.536 63.100 -0.050 0.000 0.789 326 P CB 0.538 32.205 31.700 -0.054 0.000 0.951 327 R N -0.090 120.396 120.500 -0.022 0.000 2.663 327 R HA 0.615 4.956 4.340 0.001 0.000 0.267 327 R C -3.113 173.199 176.300 0.021 0.000 1.038 327 R CA -1.891 54.209 56.100 -0.002 0.000 0.886 327 R CB 0.712 31.040 30.300 0.046 0.000 1.249 327 R HN 0.164 nan 8.270 nan 0.000 0.463 328 P HA 0.167 nan 4.420 nan 0.000 0.293 328 P C -0.888 176.484 177.300 0.120 0.000 1.304 328 P CA -0.351 62.784 63.100 0.058 0.000 0.767 328 P CB 0.334 32.053 31.700 0.032 0.000 1.247 329 D N 0.120 120.571 120.400 0.085 0.000 2.449 329 D HA 0.026 4.666 4.640 0.001 0.000 0.236 329 D C -0.037 176.306 176.300 0.072 0.000 1.149 329 D CA 0.625 54.661 54.000 0.059 0.000 0.878 329 D CB -0.166 40.652 40.800 0.030 0.000 1.198 329 D HN 0.234 nan 8.370 nan 0.000 0.446 330 D N 0.126 120.485 120.400 -0.068 0.000 2.493 330 D HA 0.287 4.927 4.640 0.001 0.000 0.240 330 D C 1.585 177.758 176.300 -0.212 0.000 1.142 330 D CA 0.862 54.683 54.000 -0.298 0.000 0.872 330 D CB 0.749 41.376 40.800 -0.287 0.000 1.173 330 D HN 0.591 nan 8.370 nan 0.000 0.467 331 G N 1.665 110.266 108.800 -0.331 0.000 2.205 331 G HA2 -0.353 3.608 3.960 0.001 0.000 0.261 331 G HA3 -0.353 3.608 3.960 0.001 0.000 0.261 331 G C 1.036 175.992 174.900 0.094 0.000 0.980 331 G CA 0.787 45.840 45.100 -0.078 0.000 0.632 331 G HN 0.627 nan 8.290 nan 0.000 0.533 332 S N -0.549 115.257 115.700 0.176 0.000 2.593 332 S HA 0.445 4.916 4.470 0.001 0.000 0.217 332 S C 0.908 175.571 174.600 0.104 0.000 0.966 332 S CA 0.068 58.339 58.200 0.119 0.000 0.914 332 S CB 0.034 63.288 63.200 0.092 0.000 0.776 332 S HN 0.511 nan 8.310 nan 0.000 0.523 333 I N 4.013 124.676 120.570 0.155 0.000 2.291 333 I HA 0.176 4.347 4.170 0.001 0.000 0.292 333 I C 0.826 176.965 176.117 0.037 0.000 1.064 333 I CA -0.435 60.878 61.300 0.021 0.000 1.269 333 I CB 0.863 38.773 38.000 -0.150 0.000 1.418 333 I HN 0.244 nan 8.210 nan 0.000 0.485 334 T N 2.667 117.227 114.554 0.010 0.000 2.816 334 T HA 0.730 5.081 4.350 0.001 0.000 0.282 334 T C 0.504 175.201 174.700 -0.004 0.000 0.993 334 T CA 0.080 62.185 62.100 0.008 0.000 0.994 334 T CB 1.705 70.573 68.868 0.001 0.000 1.025 334 T HN 1.022 nan 8.240 nan 0.000 0.529 335 G N 1.390 110.187 108.800 -0.004 0.000 2.631 335 G HA2 0.159 4.120 3.960 0.001 0.000 0.504 335 G HA3 0.159 4.120 3.960 0.001 0.000 0.504 335 G C -2.831 172.064 174.900 -0.008 0.000 1.306 335 G CA -0.480 44.614 45.100 -0.011 0.000 0.897 335 G HN 0.901 nan 8.290 nan 0.000 0.520 336 P HA 0.481 nan 4.420 nan 0.000 0.317 336 P C 1.339 178.631 177.300 -0.013 0.000 1.307 336 P CA 0.149 63.242 63.100 -0.011 0.000 0.749 336 P CB 0.183 31.873 31.700 -0.016 0.000 1.377 337 c N -0.303 118.290 118.600 -0.011 0.000 2.411 337 c HA -0.090 4.480 4.570 0.001 0.000 0.279 337 c C 2.297 176.369 174.090 -0.029 0.000 1.288 337 c CA 1.136 57.459 56.329 -0.009 0.000 1.764 337 c CB -1.413 41.096 42.510 -0.001 0.000 1.974 337 c HN 0.620 nan 8.230 nan 0.000 0.498 338 E N 1.002 121.175 120.200 -0.045 0.000 2.427 338 E HA 0.005 4.356 4.350 0.001 0.000 0.196 338 E C 0.701 177.262 176.600 -0.063 0.000 1.028 338 E CA 0.293 56.655 56.400 -0.064 0.000 0.864 338 E CB -0.434 29.220 29.700 -0.077 0.000 0.813 338 E HN 0.465 nan 8.360 nan 0.000 0.514 339 S N 2.362 118.029 115.700 -0.056 0.000 2.568 339 S HA 0.050 4.521 4.470 0.001 0.000 0.282 339 S C 1.006 175.557 174.600 -0.082 0.000 1.338 339 S CA -0.463 57.699 58.200 -0.063 0.000 1.045 339 S CB 0.699 63.867 63.200 -0.053 0.000 0.873 339 S HN 0.198 nan 8.310 nan 0.000 0.516 340 N N 2.228 120.880 118.700 -0.079 0.000 2.062 340 N HA -0.042 4.699 4.740 0.001 0.000 0.191 340 N C 1.761 177.190 175.510 -0.134 0.000 1.042 340 N CA 1.560 54.560 53.050 -0.082 0.000 0.845 340 N CB -0.562 37.902 38.487 -0.039 0.000 1.024 340 N HN 0.701 nan 8.380 nan 0.000 0.424 341 G N -0.211 108.505 108.800 -0.140 0.000 2.850 341 G HA2 0.068 4.028 3.960 0.001 0.000 0.207 341 G HA3 0.068 4.028 3.960 0.001 0.000 0.207 341 G C 0.059 174.916 174.900 -0.071 0.000 1.174 341 G CA -0.015 45.034 45.100 -0.085 0.000 0.844 341 G HN 0.116 nan 8.290 nan 0.000 0.635 342 D N -0.184 120.160 120.400 -0.093 0.000 2.326 342 D HA 0.412 5.053 4.640 0.001 0.000 0.248 342 D C -0.070 176.180 176.300 -0.084 0.000 1.001 342 D CA -0.512 53.446 54.000 -0.070 0.000 0.961 342 D CB 1.567 42.336 40.800 -0.052 0.000 1.183 342 D HN 0.099 nan 8.370 nan 0.000 0.502 343 K N -0.143 120.220 120.400 -0.061 0.000 2.975 343 K HA -0.194 4.126 4.320 0.001 0.000 0.257 343 K C 1.092 177.645 176.600 -0.078 0.000 1.005 343 K CA 0.545 56.795 56.287 -0.061 0.000 0.738 343 K CB -1.198 31.271 32.500 -0.052 0.000 1.236 343 K HN 0.614 nan 8.250 nan 0.000 0.483 344 G N 0.442 109.195 108.800 -0.079 0.000 2.551 344 G HA2 -0.092 3.869 3.960 0.001 0.000 0.216 344 G HA3 -0.092 3.869 3.960 0.001 0.000 0.216 344 G C 0.350 175.178 174.900 -0.119 0.000 1.137 344 G CA 0.481 45.526 45.100 -0.091 0.000 0.798 344 G HN 0.440 nan 8.290 nan 0.000 0.536 345 S N -0.040 115.590 115.700 -0.116 0.000 2.545 345 S HA 0.569 5.040 4.470 0.001 0.000 0.275 345 S C 0.452 174.982 174.600 -0.116 0.000 1.299 345 S CA 0.468 58.582 58.200 -0.143 0.000 1.048 345 S CB 1.022 64.148 63.200 -0.124 0.000 0.938 345 S HN 1.730 nan 8.310 nan 0.000 0.496 346 G N 1.639 110.365 108.800 -0.124 0.000 2.712 346 G HA2 0.447 4.408 3.960 0.001 0.000 0.683 346 G HA3 0.447 4.408 3.960 0.001 0.000 0.683 346 G C -0.064 174.780 174.900 -0.092 0.000 1.320 346 G CA -0.382 44.664 45.100 -0.091 0.000 0.847 346 G HN 2.286 nan 8.290 nan 0.000 0.553 347 G N -1.435 107.328 108.800 -0.060 0.000 2.320 347 G HA2 0.669 4.630 3.960 0.001 0.000 0.296 347 G HA3 0.669 4.630 3.960 0.001 0.000 0.296 347 G C -1.510 173.388 174.900 -0.004 0.000 1.306 347 G CA 0.188 45.259 45.100 -0.049 0.000 0.836 347 G HN 1.886 nan 8.290 nan 0.000 0.517 348 I N -0.303 120.262 120.570 -0.008 0.000 2.841 348 I HA 0.504 4.675 4.170 0.001 0.000 0.298 348 I C -0.418 175.627 176.117 -0.120 0.000 1.304 348 I CA -0.968 60.347 61.300 0.024 0.000 1.019 348 I CB 2.206 40.239 38.000 0.056 0.000 1.282 348 I HN 0.631 nan 8.210 nan 0.000 0.432 349 K N 4.277 124.408 120.400 -0.448 0.000 2.368 349 K HA 0.467 4.788 4.320 0.001 0.000 0.282 349 K C -0.340 176.189 176.600 -0.118 0.000 1.035 349 K CA 0.005 56.018 56.287 -0.457 0.000 0.973 349 K CB 0.854 32.769 32.500 -0.974 0.000 0.957 349 K HN 0.756 nan 8.250 nan 0.000 0.474 350 G N 2.109 110.910 108.800 0.002 0.000 2.452 350 G HA2 0.490 4.450 3.960 0.001 0.000 0.324 350 G HA3 0.490 4.450 3.960 0.001 0.000 0.324 350 G C -0.373 174.638 174.900 0.185 0.000 1.214 350 G CA -0.912 44.250 45.100 0.104 0.000 0.947 350 G HN 0.747 nan 8.290 nan 0.000 0.478 351 G N -0.623 108.300 108.800 0.204 0.000 2.491 351 G HA2 0.482 4.443 3.960 0.001 0.000 0.242 351 G HA3 0.482 4.443 3.960 0.001 0.000 0.242 351 G C -1.103 173.987 174.900 0.317 0.000 1.266 351 G CA -0.021 45.214 45.100 0.224 0.000 0.844 351 G HN 0.906 nan 8.290 nan 0.000 0.571 352 F N 1.900 121.880 119.950 0.051 0.000 2.688 352 F HA 0.492 5.020 4.527 0.001 0.000 0.332 352 F C -1.419 174.319 175.800 -0.103 0.000 1.131 352 F CA -1.068 56.877 58.000 -0.091 0.000 1.113 352 F CB 0.962 39.916 39.000 -0.077 0.000 1.359 352 F HN 0.626 nan 8.300 nan 0.000 0.551 353 V N 5.394 124.921 119.914 -0.644 0.000 3.147 353 V HA 0.587 4.708 4.120 0.001 0.000 0.306 353 V C -1.514 174.193 176.094 -0.645 0.000 1.209 353 V CA -0.556 61.387 62.300 -0.595 0.000 1.023 353 V CB 2.512 34.246 31.823 -0.148 0.000 1.059 353 V HN 0.848 nan 8.190 nan 0.000 0.435 354 H N 2.753 121.656 119.070 -0.278 0.000 2.463 354 H HA 0.553 5.110 4.556 0.001 0.000 0.332 354 H C -0.375 175.007 175.328 0.090 0.000 1.127 354 H CA -0.194 55.806 56.048 -0.081 0.000 1.238 354 H CB 1.384 31.101 29.762 -0.074 0.000 1.478 354 H HN 0.606 nan 8.280 nan 0.000 0.499 355 Q N 3.012 123.007 119.800 0.325 0.000 2.425 355 Q HA 0.289 4.630 4.340 0.001 0.000 0.254 355 Q C -0.801 175.351 176.000 0.254 0.000 1.032 355 Q CA -0.830 55.164 55.803 0.318 0.000 0.798 355 Q CB 0.447 29.500 28.738 0.524 0.000 1.210 355 Q HN 0.603 nan 8.270 nan 0.000 0.491 356 R N 3.796 124.404 120.500 0.181 0.000 2.196 356 R HA 0.388 4.728 4.340 0.001 0.000 0.340 356 R C -0.392 175.977 176.300 0.115 0.000 1.043 356 R CA 0.118 56.298 56.100 0.133 0.000 0.883 356 R CB 0.893 31.244 30.300 0.085 0.000 1.078 356 R HN 0.495 nan 8.270 nan 0.000 0.462 357 M N 0.669 120.340 119.600 0.119 0.000 2.762 357 M HA 0.350 4.831 4.480 0.001 0.000 0.306 357 M C 1.251 177.589 176.300 0.064 0.000 1.223 357 M CA -0.448 54.908 55.300 0.094 0.000 0.896 357 M CB 1.736 34.402 32.600 0.111 0.000 1.684 357 M HN 0.681 nan 8.290 nan 0.000 0.491 358 A N 0.105 122.952 122.820 0.045 0.000 1.869 358 A HA -0.134 4.187 4.320 0.001 0.000 0.218 358 A C 1.563 179.164 177.584 0.029 0.000 1.203 358 A CA 2.314 54.368 52.037 0.029 0.000 0.638 358 A CB -0.551 18.461 19.000 0.020 0.000 0.831 358 A HN 0.690 nan 8.150 nan 0.000 0.450 359 S N -1.213 114.506 115.700 0.032 0.000 2.751 359 S HA 0.384 4.854 4.470 0.001 0.000 0.247 359 S C -0.295 174.330 174.600 0.041 0.000 1.103 359 S CA -0.376 57.841 58.200 0.029 0.000 1.090 359 S CB -0.006 63.204 63.200 0.018 0.000 0.928 359 S HN 0.567 nan 8.310 nan 0.000 0.502 360 K N 1.192 121.631 120.400 0.064 0.000 2.598 360 K HA 0.480 4.800 4.320 0.001 0.000 0.271 360 K C -2.211 174.474 176.600 0.141 0.000 0.947 360 K CA -0.560 55.785 56.287 0.096 0.000 0.854 360 K CB 1.657 34.205 32.500 0.081 0.000 1.401 360 K HN 0.253 nan 8.250 nan 0.000 0.415 361 I N 1.998 122.674 120.570 0.176 0.000 2.499 361 I HA 0.524 4.695 4.170 0.001 0.000 0.288 361 I C -0.530 175.710 176.117 0.205 0.000 1.048 361 I CA -0.438 60.977 61.300 0.192 0.000 1.062 361 I CB 1.824 39.915 38.000 0.151 0.000 1.238 361 I HN 0.707 nan 8.210 nan 0.000 0.426 362 G N 6.611 115.517 108.800 0.176 0.000 2.371 362 G HA2 0.572 4.532 3.960 0.001 0.000 0.326 362 G HA3 0.572 4.532 3.960 0.001 0.000 0.326 362 G C -0.920 173.887 174.900 -0.156 0.000 1.127 362 G CA -0.674 44.295 45.100 -0.218 0.000 0.885 362 G HN 0.622 nan 8.290 nan 0.000 0.477 363 R N 1.059 121.354 120.500 -0.341 0.000 2.360 363 R HA 0.282 4.622 4.340 0.001 0.000 0.318 363 R C -1.369 174.671 176.300 -0.434 0.000 0.950 363 R CA -0.514 55.456 56.100 -0.216 0.000 0.837 363 R CB 1.813 32.136 30.300 0.038 0.000 1.165 363 R HN 0.543 nan 8.270 nan 0.000 0.458 364 W N 3.015 124.077 121.300 -0.398 0.000 2.469 364 W HA 0.417 5.078 4.660 0.001 0.000 0.320 364 W C -0.324 176.003 176.519 -0.319 0.000 1.086 364 W CA -0.193 56.949 57.345 -0.338 0.000 1.211 364 W CB 0.825 30.015 29.460 -0.448 0.000 1.298 364 W HN 0.452 nan 8.180 nan 0.000 0.525 365 Y N 0.861 121.302 120.300 0.235 0.000 2.609 365 Y HA 0.630 5.181 4.550 0.001 0.000 0.342 365 Y C 0.192 176.207 175.900 0.193 0.000 1.058 365 Y CA -1.370 56.858 58.100 0.213 0.000 1.055 365 Y CB 2.225 40.748 38.460 0.105 0.000 1.292 365 Y HN 0.303 nan 8.280 nan 0.000 0.476 366 S N 1.360 117.258 115.700 0.329 0.000 2.549 366 S HA 0.934 5.404 4.470 0.001 0.000 0.280 366 S C -1.184 173.527 174.600 0.185 0.000 1.109 366 S CA -0.994 57.358 58.200 0.252 0.000 0.905 366 S CB 2.707 65.996 63.200 0.148 0.000 1.081 366 S HN 0.904 nan 8.310 nan 0.000 0.477 367 R N -0.325 120.285 120.500 0.184 0.000 2.710 367 R HA 0.633 4.973 4.340 0.001 0.000 0.270 367 R C -0.589 175.779 176.300 0.113 0.000 1.021 367 R CA -0.693 55.464 56.100 0.094 0.000 0.889 367 R CB 0.579 30.857 30.300 -0.036 0.000 1.243 367 R HN 0.766 nan 8.270 nan 0.000 0.464 368 T N -0.174 114.420 114.554 0.068 0.000 2.855 368 T HA 0.046 4.397 4.350 0.001 0.000 0.322 368 T C 0.992 175.733 174.700 0.068 0.000 1.088 368 T CA -0.365 61.771 62.100 0.059 0.000 1.104 368 T CB 0.473 69.352 68.868 0.018 0.000 0.996 368 T HN 0.599 nan 8.240 nan 0.000 0.549 369 M N 1.286 120.922 119.600 0.059 0.000 2.236 369 M HA 0.189 4.669 4.480 0.001 0.000 0.266 369 M C 1.439 177.763 176.300 0.040 0.000 1.070 369 M CA 0.833 56.169 55.300 0.059 0.000 1.137 369 M CB -0.557 32.069 32.600 0.044 0.000 1.378 369 M HN 0.817 nan 8.290 nan 0.000 0.426 370 S N -0.054 115.659 115.700 0.023 0.000 2.565 370 S HA 0.137 4.608 4.470 0.001 0.000 0.274 370 S C 1.007 175.607 174.600 -0.001 0.000 1.309 370 S CA -0.330 57.875 58.200 0.008 0.000 1.043 370 S CB 0.727 63.925 63.200 -0.003 0.000 0.939 370 S HN 0.337 nan 8.310 nan 0.000 0.504 371 K N 2.263 122.662 120.400 -0.002 0.000 2.296 371 K HA 0.012 4.333 4.320 0.001 0.000 0.200 371 K C 1.154 177.743 176.600 -0.019 0.000 1.048 371 K CA 1.084 57.368 56.287 -0.005 0.000 0.966 371 K CB 0.030 32.532 32.500 0.003 0.000 0.754 371 K HN 0.590 nan 8.250 nan 0.000 0.466 372 T N -0.128 114.410 114.554 -0.027 0.000 2.964 372 T HA 0.137 4.487 4.350 0.001 0.000 0.249 372 T C 0.191 174.852 174.700 -0.064 0.000 1.000 372 T CA 0.226 62.302 62.100 -0.040 0.000 0.992 372 T CB 0.634 69.484 68.868 -0.031 0.000 1.087 372 T HN -0.029 nan 8.240 nan 0.000 0.489 373 K N 1.178 121.539 120.400 -0.065 0.000 2.340 373 K HA 0.503 4.823 4.320 0.001 0.000 0.244 373 K C -0.528 175.995 176.600 -0.129 0.000 0.973 373 K CA -0.829 55.401 56.287 -0.095 0.000 0.828 373 K CB 1.959 34.425 32.500 -0.056 0.000 1.226 373 K HN -0.123 nan 8.250 nan 0.000 0.437 374 R N 1.743 122.101 120.500 -0.236 0.000 4.496 374 R HA 0.218 4.558 4.340 0.001 0.000 0.211 374 R C -0.411 175.837 176.300 -0.087 0.000 1.738 374 R CA 0.020 55.921 56.100 -0.332 0.000 1.528 374 R CB -0.034 29.665 30.300 -1.002 0.000 1.414 374 R HN 0.212 nan 8.270 nan 0.000 0.812 375 M N 0.372 119.966 119.600 -0.010 0.000 2.395 375 M HA 0.401 4.881 4.480 0.001 0.000 0.307 375 M C 0.462 176.793 176.300 0.051 0.000 1.091 375 M CA -0.598 54.732 55.300 0.051 0.000 0.919 375 M CB 1.654 34.276 32.600 0.036 0.000 1.662 375 M HN 0.510 nan 8.290 nan 0.000 0.440 376 G N 2.628 111.469 108.800 0.068 0.000 2.846 376 G HA2 -0.011 3.949 3.960 0.001 0.000 0.660 376 G HA3 -0.011 3.949 3.960 0.001 0.000 0.660 376 G C -1.218 173.720 174.900 0.063 0.000 1.464 376 G CA -0.629 44.504 45.100 0.055 0.000 0.891 376 G HN 0.750 nan 8.290 nan 0.000 0.552 377 M N 0.828 120.454 119.600 0.043 0.000 2.265 377 M HA 0.617 5.098 4.480 0.001 0.000 0.262 377 M C 0.050 176.352 176.300 0.004 0.000 1.026 377 M CA 0.497 55.823 55.300 0.044 0.000 0.987 377 M CB 1.578 34.202 32.600 0.040 0.000 1.937 377 M HN 1.739 nan 8.290 nan 0.000 0.481 378 G N 3.220 112.062 108.800 0.071 0.000 2.389 378 G HA2 0.641 4.602 3.960 0.001 0.000 0.328 378 G HA3 0.641 4.602 3.960 0.001 0.000 0.328 378 G C -1.892 173.017 174.900 0.015 0.000 1.133 378 G CA -0.612 44.484 45.100 -0.007 0.000 0.891 378 G HN 0.742 nan 8.290 nan 0.000 0.485 379 L N 1.193 122.308 121.223 -0.180 0.000 2.309 379 L HA 0.741 5.082 4.340 0.001 0.000 0.282 379 L C -1.275 175.478 176.870 -0.195 0.000 1.036 379 L CA -0.823 53.975 54.840 -0.069 0.000 0.806 379 L CB 0.911 42.904 42.059 -0.111 0.000 1.220 379 L HN 0.533 nan 8.230 nan 0.000 0.429 380 Y N 3.240 123.574 120.300 0.057 0.000 2.576 380 Y HA 0.765 5.316 4.550 0.001 0.000 0.346 380 Y C -0.655 175.204 175.900 -0.069 0.000 1.018 380 Y CA -0.844 57.259 58.100 0.006 0.000 1.050 380 Y CB 2.334 40.796 38.460 0.002 0.000 1.280 380 Y HN 0.421 nan 8.280 nan 0.000 0.474 381 V N 2.108 121.958 119.914 -0.105 0.000 3.012 381 V HA 0.690 4.810 4.120 0.001 0.000 0.307 381 V C -1.801 174.065 176.094 -0.380 0.000 1.166 381 V CA -0.750 61.221 62.300 -0.549 0.000 0.974 381 V CB 2.244 33.206 31.823 -1.436 0.000 1.040 381 V HN 0.791 nan 8.190 nan 0.000 0.428 382 K N 3.990 124.123 120.400 -0.446 0.000 2.501 382 K HA 0.607 4.928 4.320 0.001 0.000 0.252 382 K C -2.187 174.162 176.600 -0.417 0.000 0.934 382 K CA -0.519 55.593 56.287 -0.290 0.000 0.797 382 K CB 1.851 34.296 32.500 -0.092 0.000 1.270 382 K HN 0.642 nan 8.250 nan 0.000 0.431 383 Y N 3.151 123.393 120.300 -0.096 0.000 2.323 383 Y HA 0.241 4.792 4.550 0.001 0.000 0.331 383 Y C 0.484 176.371 175.900 -0.022 0.000 1.092 383 Y CA 0.178 58.244 58.100 -0.056 0.000 1.150 383 Y CB 1.017 39.446 38.460 -0.053 0.000 1.200 383 Y HN 0.811 nan 8.280 nan 0.000 0.472 384 D N 0.582 121.059 120.400 0.129 0.000 3.565 384 D HA -0.194 4.447 4.640 0.001 0.000 0.257 384 D C 0.688 177.004 176.300 0.027 0.000 1.938 384 D CA 1.795 55.841 54.000 0.076 0.000 1.130 384 D CB -0.759 40.087 40.800 0.076 0.000 0.859 384 D HN 1.073 nan 8.370 nan 0.000 1.039 385 G N 0.123 108.929 108.800 0.011 0.000 2.698 385 G HA2 0.003 3.964 3.960 0.001 0.000 0.233 385 G HA3 0.003 3.964 3.960 0.001 0.000 0.233 385 G C -0.891 173.977 174.900 -0.052 0.000 1.352 385 G CA 0.648 45.737 45.100 -0.018 0.000 0.879 385 G HN 0.885 nan 8.290 nan 0.000 0.567 386 D N -0.012 120.341 120.400 -0.079 0.000 2.473 386 D HA 0.587 5.227 4.640 0.001 0.000 0.253 386 D C -1.313 174.875 176.300 -0.187 0.000 1.233 386 D CA -2.032 51.885 54.000 -0.138 0.000 0.908 386 D CB 1.687 42.449 40.800 -0.063 0.000 1.170 386 D HN 0.015 nan 8.370 nan 0.000 0.558 387 P HA -0.032 nan 4.420 nan 0.000 0.225 387 P C 1.069 178.214 177.300 -0.258 0.000 1.148 387 P CA 0.527 63.351 63.100 -0.460 0.000 0.779 387 P CB 0.137 31.217 31.700 -1.034 0.000 0.780 388 W N 0.182 121.314 121.300 -0.280 0.000 2.467 388 W HA 0.026 4.687 4.660 0.001 0.000 0.275 388 W C 1.893 178.351 176.519 -0.102 0.000 1.239 388 W CA 1.933 59.187 57.345 -0.152 0.000 1.266 388 W CB -1.623 27.796 29.460 -0.069 0.000 1.112 388 W HN 0.158 nan 8.180 nan 0.000 0.576 389 T N -4.804 109.822 114.554 0.119 0.000 2.958 389 T HA 0.105 4.456 4.350 0.001 0.000 0.256 389 T C -0.143 174.563 174.700 0.010 0.000 0.983 389 T CA -0.187 61.951 62.100 0.063 0.000 0.924 389 T CB 0.035 68.945 68.868 0.071 0.000 1.136 389 T HN -0.338 nan 8.240 nan 0.000 0.506 390 D N 2.866 123.252 120.400 -0.022 0.000 2.338 390 D HA 0.332 4.973 4.640 0.001 0.000 0.255 390 D C 1.182 177.450 176.300 -0.053 0.000 1.237 390 D CA 0.154 54.128 54.000 -0.043 0.000 0.883 390 D CB 1.419 42.179 40.800 -0.067 0.000 1.087 390 D HN 0.403 nan 8.370 nan 0.000 0.485 391 S N 1.384 117.060 115.700 -0.040 0.000 2.548 391 S HA -0.011 4.459 4.470 0.001 0.000 0.215 391 S C 0.545 175.105 174.600 -0.068 0.000 0.976 391 S CA -0.464 57.710 58.200 -0.044 0.000 0.908 391 S CB 0.153 63.339 63.200 -0.023 0.000 0.781 391 S HN 0.274 nan 8.310 nan 0.000 0.519 392 D N 3.179 123.541 120.400 -0.064 0.000 2.506 392 D HA 0.342 4.982 4.640 0.001 0.000 0.234 392 D C 0.442 176.683 176.300 -0.098 0.000 1.143 392 D CA 0.626 54.586 54.000 -0.067 0.000 0.871 392 D CB 0.719 41.489 40.800 -0.051 0.000 1.190 392 D HN 0.508 nan 8.370 nan 0.000 0.459 393 A N 2.655 125.417 122.820 -0.097 0.000 2.498 393 A HA 0.135 4.456 4.320 0.001 0.000 0.239 393 A C -0.021 177.509 177.584 -0.090 0.000 1.068 393 A CA -0.397 51.570 52.037 -0.116 0.000 0.766 393 A CB 0.150 19.096 19.000 -0.090 0.000 1.003 393 A HN 0.413 nan 8.150 nan 0.000 0.497 394 L N 1.675 122.832 121.223 -0.110 0.000 2.416 394 L HA 0.346 4.686 4.340 0.001 0.000 0.272 394 L C 1.068 177.983 176.870 0.075 0.000 1.161 394 L CA 0.425 55.238 54.840 -0.045 0.000 0.845 394 L CB 0.319 42.320 42.059 -0.096 0.000 1.119 394 L HN 0.772 nan 8.230 nan 0.000 0.464 395 A N 4.190 127.034 122.820 0.040 0.000 2.451 395 A HA 0.328 4.649 4.320 0.001 0.000 0.266 395 A C -0.199 177.396 177.584 0.019 0.000 1.119 395 A CA -0.451 51.601 52.037 0.025 0.000 0.786 395 A CB -0.197 18.793 19.000 -0.016 0.000 1.061 395 A HN 0.622 nan 8.150 nan 0.000 0.503 396 L N 3.911 125.105 121.223 -0.049 0.000 2.433 396 L HA 0.244 4.585 4.340 0.001 0.000 0.275 396 L C 1.281 178.000 176.870 -0.252 0.000 1.128 396 L CA 1.114 55.731 54.840 -0.372 0.000 0.875 396 L CB 0.617 42.488 42.059 -0.314 0.000 1.171 396 L HN 0.720 nan 8.230 nan 0.000 0.463 397 S N 3.260 118.798 115.700 -0.270 0.000 2.427 397 S HA 0.497 4.968 4.470 0.001 0.000 0.224 397 S C 0.633 175.203 174.600 -0.051 0.000 1.047 397 S CA 0.452 58.614 58.200 -0.064 0.000 0.953 397 S CB -0.112 63.153 63.200 0.108 0.000 0.824 397 S HN 1.051 nan 8.310 nan 0.000 0.502 398 G N -0.273 108.444 108.800 -0.138 0.000 2.356 398 G HA2 0.433 4.394 3.960 0.001 0.000 0.294 398 G HA3 0.433 4.394 3.960 0.001 0.000 0.294 398 G C -1.875 172.942 174.900 -0.139 0.000 1.423 398 G CA -0.486 44.558 45.100 -0.093 0.000 0.806 398 G HN 0.220 nan 8.290 nan 0.000 0.527 399 V N 1.867 121.734 119.914 -0.079 0.000 2.368 399 V HA 0.252 4.372 4.120 0.001 0.000 0.266 399 V C 1.195 177.229 176.094 -0.100 0.000 1.045 399 V CA -0.048 62.205 62.300 -0.078 0.000 0.899 399 V CB 0.913 32.719 31.823 -0.027 0.000 1.006 399 V HN 0.771 nan 8.190 nan 0.000 0.470 400 M N 3.959 123.429 119.600 -0.217 0.000 2.334 400 M HA 0.138 4.618 4.480 0.001 0.000 0.266 400 M C 0.007 176.246 176.300 -0.102 0.000 1.082 400 M CA 1.130 56.193 55.300 -0.394 0.000 1.141 400 M CB 0.410 32.517 32.600 -0.822 0.000 1.380 400 M HN 0.437 nan 8.290 nan 0.000 0.440 401 V N 0.892 120.775 119.914 -0.051 0.000 2.524 401 V HA 0.219 4.340 4.120 0.001 0.000 0.297 401 V C -0.044 176.055 176.094 0.009 0.000 1.035 401 V CA -1.169 61.137 62.300 0.009 0.000 0.867 401 V CB 1.625 33.473 31.823 0.041 0.000 1.004 401 V HN 0.368 nan 8.190 nan 0.000 0.426 402 S N 4.549 120.253 115.700 0.006 0.000 2.576 402 S HA 0.171 4.641 4.470 0.001 0.000 0.272 402 S C 1.192 175.804 174.600 0.020 0.000 1.352 402 S CA -0.038 58.166 58.200 0.008 0.000 1.021 402 S CB 0.675 63.874 63.200 -0.001 0.000 0.887 402 S HN 0.790 nan 8.310 nan 0.000 0.542 403 M N 0.973 120.585 119.600 0.021 0.000 2.337 403 M HA -0.100 4.381 4.480 0.001 0.000 0.261 403 M C 1.287 177.603 176.300 0.027 0.000 1.067 403 M CA 1.739 57.054 55.300 0.025 0.000 1.074 403 M CB -0.729 31.884 32.600 0.021 0.000 1.395 403 M HN 0.844 nan 8.290 nan 0.000 0.431 404 E N 0.089 120.302 120.200 0.022 0.000 2.478 404 E HA 0.057 4.407 4.350 0.001 0.000 0.194 404 E C -0.010 176.607 176.600 0.028 0.000 1.045 404 E CA 0.332 56.745 56.400 0.021 0.000 0.868 404 E CB 0.126 29.833 29.700 0.012 0.000 0.885 404 E HN 0.468 nan 8.360 nan 0.000 0.505 405 E N 0.848 121.069 120.200 0.035 0.000 2.222 405 E HA 0.279 4.630 4.350 0.001 0.000 0.267 405 E C -2.424 174.225 176.600 0.082 0.000 0.963 405 E CA -2.443 53.984 56.400 0.045 0.000 0.837 405 E CB 1.257 30.977 29.700 0.033 0.000 1.183 405 E HN -0.068 nan 8.360 nan 0.000 0.403 406 P HA 0.212 nan 4.420 nan 0.000 0.280 406 P C -0.496 176.958 177.300 0.258 0.000 1.244 406 P CA -0.420 62.809 63.100 0.215 0.000 0.784 406 P CB 0.849 32.653 31.700 0.172 0.000 0.913 407 G N 2.449 111.459 108.800 0.349 0.000 2.866 407 G HA2 0.414 4.375 3.960 0.001 0.000 0.291 407 G HA3 0.414 4.375 3.960 0.001 0.000 0.291 407 G C -0.906 174.226 174.900 0.387 0.000 1.476 407 G CA -0.401 44.882 45.100 0.305 0.000 1.048 407 G HN 0.346 nan 8.290 nan 0.000 0.542 408 W N 0.969 122.331 121.300 0.104 0.000 2.398 408 W HA 0.504 5.165 4.660 0.001 0.000 0.645 408 W C 0.341 177.052 176.519 0.319 0.000 1.805 408 W CA -0.793 56.651 57.345 0.165 0.000 0.942 408 W CB -0.632 28.871 29.460 0.071 0.000 3.378 408 W HN 0.311 nan 8.180 nan 0.000 0.713 409 Y N 1.683 122.236 120.300 0.421 0.000 2.652 409 Y HA 0.245 4.796 4.550 0.001 0.000 0.344 409 Y C 0.753 176.853 175.900 0.334 0.000 1.254 409 Y CA -0.637 57.667 58.100 0.341 0.000 1.480 409 Y CB -0.393 38.287 38.460 0.367 0.000 1.345 409 Y HN 0.021 nan 8.280 nan 0.000 0.617 410 S N 2.715 118.669 115.700 0.422 0.000 2.564 410 S HA 0.892 5.362 4.470 0.001 0.000 0.274 410 S C -1.213 173.590 174.600 0.338 0.000 1.124 410 S CA -0.941 57.424 58.200 0.276 0.000 0.869 410 S CB 2.180 65.474 63.200 0.156 0.000 1.105 410 S HN 0.509 nan 8.310 nan 0.000 0.472 411 F N -1.541 118.578 119.950 0.282 0.000 2.711 411 F HA 0.956 5.483 4.527 0.001 0.000 0.313 411 F C -0.187 175.801 175.800 0.314 0.000 1.141 411 F CA -0.956 57.209 58.000 0.275 0.000 0.941 411 F CB 0.911 40.092 39.000 0.302 0.000 1.349 411 F HN 0.896 nan 8.300 nan 0.000 0.464 412 G N 0.303 109.407 108.800 0.507 0.000 2.453 412 G HA2 0.764 4.725 3.960 0.001 0.000 0.323 412 G HA3 0.764 4.725 3.960 0.001 0.000 0.323 412 G C -1.865 173.391 174.900 0.594 0.000 1.198 412 G CA -0.919 44.403 45.100 0.370 0.000 0.959 412 G HN 1.202 nan 8.290 nan 0.000 0.482 413 F N -1.562 118.541 119.950 0.255 0.000 2.817 413 F HA 0.782 5.309 4.527 0.001 0.000 0.317 413 F C -1.198 174.700 175.800 0.162 0.000 1.168 413 F CA -1.331 56.819 58.000 0.250 0.000 0.911 413 F CB 1.415 40.631 39.000 0.361 0.000 1.337 413 F HN 0.445 nan 8.300 nan 0.000 0.464 414 E N 1.819 122.168 120.200 0.249 0.000 2.275 414 E HA 0.546 4.896 4.350 0.001 0.000 0.270 414 E C -1.351 175.364 176.600 0.193 0.000 0.882 414 E CA -0.770 55.674 56.400 0.073 0.000 0.758 414 E CB 3.169 32.928 29.700 0.099 0.000 1.195 414 E HN 0.543 nan 8.360 nan 0.000 0.419 415 I N 2.054 122.676 120.570 0.088 0.000 2.428 415 I HA 0.280 4.451 4.170 0.001 0.000 0.296 415 I C -0.108 176.046 176.117 0.063 0.000 0.985 415 I CA -0.988 60.387 61.300 0.125 0.000 1.260 415 I CB 0.924 38.980 38.000 0.094 0.000 1.389 415 I HN 0.122 nan 8.210 nan 0.000 0.484 416 K N 4.082 124.520 120.400 0.063 0.000 2.266 416 K HA 0.231 4.552 4.320 0.001 0.000 0.274 416 K C -0.487 176.125 176.600 0.019 0.000 1.090 416 K CA -0.367 55.941 56.287 0.035 0.000 0.925 416 K CB 0.111 32.627 32.500 0.027 0.000 1.225 416 K HN 0.369 nan 8.250 nan 0.000 0.458 417 D N 1.358 121.763 120.400 0.009 0.000 2.414 417 D HA 0.106 4.747 4.640 0.001 0.000 0.251 417 D C 0.868 177.169 176.300 0.003 0.000 1.252 417 D CA -0.089 53.911 54.000 0.001 0.000 0.999 417 D CB 0.962 41.757 40.800 -0.008 0.000 1.093 417 D HN 0.242 nan 8.370 nan 0.000 0.515 418 K N -0.257 120.143 120.400 0.000 0.000 2.103 418 K HA -0.125 4.195 4.320 0.001 0.000 0.207 418 K C 0.905 177.506 176.600 0.002 0.000 1.048 418 K CA 1.386 57.673 56.287 0.000 0.000 0.930 418 K CB 0.125 32.624 32.500 -0.002 0.000 0.716 418 K HN 0.307 nan 8.250 nan 0.000 0.444 419 K N -1.145 119.256 120.400 0.001 0.000 2.553 419 K HA 0.118 4.438 4.320 0.001 0.000 0.205 419 K C -0.336 176.267 176.600 0.004 0.000 1.168 419 K CA -0.113 56.175 56.287 0.002 0.000 1.043 419 K CB 1.120 33.619 32.500 -0.001 0.000 0.967 419 K HN 0.219 nan 8.250 nan 0.000 0.585 420 c N -1.293 117.310 118.600 0.004 0.000 3.318 420 c HA 0.590 5.160 4.570 0.001 0.000 0.322 420 c C -1.729 172.365 174.090 0.006 0.000 1.398 420 c CA -1.212 55.121 56.329 0.006 0.000 1.339 420 c CB 1.501 44.014 42.510 0.004 0.000 1.668 420 c HN 0.013 nan 8.230 nan 0.000 0.462 421 D N 0.630 121.035 120.400 0.009 0.000 2.248 421 D HA 0.603 5.244 4.640 0.001 0.000 0.246 421 D C -0.766 175.522 176.300 -0.020 0.000 1.027 421 D CA -0.192 53.813 54.000 0.009 0.000 0.853 421 D CB 2.095 42.914 40.800 0.031 0.000 1.243 421 D HN 0.534 nan 8.370 nan 0.000 0.462 422 V N 4.160 124.044 119.914 -0.050 0.000 2.334 422 V HA 0.303 4.423 4.120 0.001 0.000 0.281 422 V C -2.133 173.836 176.094 -0.209 0.000 1.016 422 V CA -1.572 60.651 62.300 -0.128 0.000 0.832 422 V CB 1.400 33.137 31.823 -0.144 0.000 0.999 422 V HN 0.384 nan 8.190 nan 0.000 0.439 423 P HA 0.290 nan 4.420 nan 0.000 0.271 423 P C -0.734 176.255 177.300 -0.519 0.000 1.216 423 P CA -0.096 62.846 63.100 -0.262 0.000 0.771 423 P CB 1.026 32.666 31.700 -0.099 0.000 0.864 424 c N 3.681 121.963 118.600 -0.530 0.000 2.994 424 c HA 0.591 5.161 4.570 0.001 0.000 0.305 424 c C -0.241 173.664 174.090 -0.308 0.000 1.251 424 c CA -0.532 55.415 56.329 -0.638 0.000 1.478 424 c CB 1.731 43.482 42.510 -1.264 0.000 1.922 424 c HN 0.453 nan 8.230 nan 0.000 0.472 425 I N 2.128 122.702 120.570 0.008 0.000 2.465 425 I HA 0.572 4.743 4.170 0.001 0.000 0.291 425 I C 0.493 176.612 176.117 0.004 0.000 1.014 425 I CA 0.300 61.623 61.300 0.037 0.000 1.093 425 I CB 1.421 39.478 38.000 0.095 0.000 1.267 425 I HN 0.894 nan 8.210 nan 0.000 0.431 426 G N 6.085 114.642 108.800 -0.404 0.000 2.454 426 G HA2 0.818 4.778 3.960 0.001 0.000 0.329 426 G HA3 0.818 4.778 3.960 0.001 0.000 0.329 426 G C -1.009 173.553 174.900 -0.564 0.000 1.177 426 G CA -0.455 44.287 45.100 -0.598 0.000 0.951 426 G HN 0.462 nan 8.290 nan 0.000 0.485 427 I N 0.336 120.857 120.570 -0.082 0.000 2.512 427 I HA 0.225 4.396 4.170 0.001 0.000 0.287 427 I C -0.128 176.130 176.117 0.236 0.000 1.069 427 I CA -0.583 60.778 61.300 0.100 0.000 1.056 427 I CB 2.531 40.606 38.000 0.125 0.000 1.229 427 I HN 0.527 nan 8.210 nan 0.000 0.429 428 E N 7.494 127.899 120.200 0.342 0.000 2.257 428 E HA 0.294 4.644 4.350 0.001 0.000 0.278 428 E C -0.986 175.716 176.600 0.171 0.000 1.049 428 E CA -0.189 56.389 56.400 0.296 0.000 0.876 428 E CB 0.729 30.645 29.700 0.361 0.000 1.035 428 E HN 0.525 nan 8.360 nan 0.000 0.419 429 M N 5.295 124.907 119.600 0.020 0.000 2.016 429 M HA 0.218 4.698 4.480 0.001 0.000 0.315 429 M C -1.062 174.975 176.300 -0.439 0.000 0.930 429 M CA -0.723 54.519 55.300 -0.098 0.000 0.899 429 M CB 1.561 34.138 32.600 -0.039 0.000 1.401 429 M HN 0.222 nan 8.290 nan 0.000 0.386 430 V N 3.256 122.753 119.914 -0.695 0.000 2.530 430 V HA 0.100 4.221 4.120 0.001 0.000 0.282 430 V C 0.449 175.982 176.094 -0.935 0.000 1.048 430 V CA -0.422 61.239 62.300 -1.066 0.000 0.997 430 V CB 0.449 31.095 31.823 -1.962 0.000 0.987 430 V HN 0.576 nan 8.190 nan 0.000 0.477 431 H N 3.374 122.113 119.070 -0.551 0.000 3.004 431 H HA 0.245 4.801 4.556 0.001 0.000 0.267 431 H C -0.578 174.322 175.328 -0.714 0.000 1.165 431 H CA -0.421 55.307 56.048 -0.535 0.000 1.450 431 H CB 0.528 29.977 29.762 -0.521 0.000 1.488 431 H HN 0.586 nan 8.280 nan 0.000 0.478 432 D N 2.266 122.420 120.400 -0.410 0.000 2.414 432 D HA 0.240 4.880 4.640 0.001 0.000 0.232 432 D C 0.754 176.965 176.300 -0.148 0.000 1.070 432 D CA -0.678 53.182 54.000 -0.233 0.000 0.839 432 D CB 0.949 41.764 40.800 0.025 0.000 1.079 432 D HN 0.701 nan 8.370 nan 0.000 0.521 433 G N 2.169 110.851 108.800 -0.196 0.000 3.993 433 G HA2 0.547 4.508 3.960 0.001 0.000 0.294 433 G HA3 0.547 4.508 3.960 0.001 0.000 0.294 433 G C 0.633 175.473 174.900 -0.099 0.000 1.043 433 G CA 0.051 45.050 45.100 -0.168 0.000 0.839 433 G HN 0.869 nan 8.290 nan 0.000 0.516 434 G N 0.984 109.763 108.800 -0.035 0.000 2.757 434 G HA2 -0.176 3.784 3.960 0.001 0.000 0.638 434 G HA3 -0.176 3.784 3.960 0.001 0.000 0.638 434 G C 0.751 175.618 174.900 -0.057 0.000 1.344 434 G CA -0.017 45.065 45.100 -0.031 0.000 0.855 434 G HN 0.837 nan 8.290 nan 0.000 0.537 435 K N -0.486 119.882 120.400 -0.053 0.000 2.555 435 K HA 0.130 4.450 4.320 0.001 0.000 0.193 435 K C 1.121 177.710 176.600 -0.018 0.000 1.032 435 K CA 1.664 57.919 56.287 -0.053 0.000 1.004 435 K CB 0.227 32.698 32.500 -0.048 0.000 0.804 435 K HN 0.363 nan 8.250 nan 0.000 0.496 436 E N 0.923 121.114 120.200 -0.014 0.000 2.479 436 E HA 0.040 4.390 4.350 0.001 0.000 0.193 436 E C 0.193 176.819 176.600 0.042 0.000 1.049 436 E CA 0.321 56.730 56.400 0.016 0.000 0.870 436 E CB 0.773 30.479 29.700 0.010 0.000 0.944 436 E HN 0.317 nan 8.360 nan 0.000 0.492 437 T N -0.669 113.880 114.554 -0.009 0.000 2.696 437 T HA 0.343 4.693 4.350 0.001 0.000 0.291 437 T C -1.095 173.519 174.700 -0.144 0.000 1.095 437 T CA -0.979 61.099 62.100 -0.036 0.000 1.026 437 T CB 0.630 69.401 68.868 -0.163 0.000 1.390 437 T HN 0.169 nan 8.240 nan 0.000 0.513 438 W N 1.583 122.588 121.300 -0.492 0.000 2.079 438 W HA 0.412 5.073 4.660 0.001 0.000 0.354 438 W C -0.476 175.908 176.519 -0.225 0.000 1.302 438 W CA -0.342 56.668 57.345 -0.559 0.000 1.281 438 W CB -0.327 28.497 29.460 -1.061 0.000 1.165 438 W HN 0.625 nan 8.180 nan 0.000 0.603 439 H N 1.360 120.411 119.070 -0.032 0.000 3.177 439 H HA 0.315 4.872 4.556 0.001 0.000 0.314 439 H C -1.222 174.134 175.328 0.047 0.000 1.059 439 H CA 0.041 56.012 56.048 -0.128 0.000 1.515 439 H CB 1.775 31.448 29.762 -0.148 0.000 1.672 439 H HN 0.505 nan 8.280 nan 0.000 0.514 440 S N 2.628 118.284 115.700 -0.072 0.000 2.998 440 S HA 0.917 5.387 4.470 0.001 0.000 0.321 440 S C -1.516 173.066 174.600 -0.031 0.000 1.171 440 S CA 0.060 58.308 58.200 0.080 0.000 0.882 440 S CB 1.772 65.135 63.200 0.271 0.000 1.301 440 S HN 0.780 nan 8.310 nan 0.000 0.629 441 A N 0.097 123.018 122.820 0.167 0.000 2.547 441 A HA 0.845 5.166 4.320 0.001 0.000 0.297 441 A C -0.502 177.180 177.584 0.162 0.000 1.056 441 A CA -0.074 51.924 52.037 -0.065 0.000 0.688 441 A CB 0.933 19.854 19.000 -0.132 0.000 1.282 441 A HN 1.267 nan 8.150 nan 0.000 0.400 442 A N 0.448 123.289 122.820 0.034 0.000 2.246 442 A HA 0.876 5.197 4.320 0.001 0.000 0.291 442 A C 0.134 177.808 177.584 0.150 0.000 1.103 442 A CA -0.221 51.917 52.037 0.169 0.000 0.844 442 A CB 0.488 19.591 19.000 0.172 0.000 1.136 442 A HN 1.098 nan 8.150 nan 0.000 0.500 443 T N 0.711 115.373 114.554 0.179 0.000 2.949 443 T HA 0.603 4.953 4.350 0.001 0.000 0.300 443 T C -0.419 174.358 174.700 0.129 0.000 0.988 443 T CA 0.156 62.373 62.100 0.195 0.000 0.993 443 T CB 1.238 70.251 68.868 0.242 0.000 0.984 443 T HN 1.105 nan 8.240 nan 0.000 0.442 444 A N 3.516 126.425 122.820 0.148 0.000 2.312 444 A HA 0.875 5.195 4.320 0.001 0.000 0.326 444 A C -0.599 177.089 177.584 0.172 0.000 1.172 444 A CA -0.603 51.522 52.037 0.147 0.000 0.821 444 A CB 0.243 19.372 19.000 0.215 0.000 1.166 444 A HN 0.772 nan 8.150 nan 0.000 0.493 445 I N 1.478 122.111 120.570 0.105 0.000 2.436 445 I HA 0.401 4.572 4.170 0.001 0.000 0.289 445 I C -1.176 174.926 176.117 -0.025 0.000 1.010 445 I CA 0.005 61.385 61.300 0.133 0.000 1.098 445 I CB 1.579 39.669 38.000 0.150 0.000 1.266 445 I HN 0.608 nan 8.210 nan 0.000 0.434 446 Y N 4.223 124.551 120.300 0.046 0.000 2.409 446 Y HA 0.677 5.227 4.550 0.001 0.000 0.343 446 Y C -0.272 175.537 175.900 -0.152 0.000 0.973 446 Y CA -0.427 57.690 58.100 0.028 0.000 1.064 446 Y CB 1.989 40.539 38.460 0.150 0.000 1.207 446 Y HN 0.500 nan 8.280 nan 0.000 0.452 447 c N 2.929 121.360 118.600 -0.282 0.000 2.994 447 c HA 0.438 5.008 4.570 0.001 0.000 0.304 447 c C -0.560 172.858 174.090 -1.120 0.000 1.273 447 c CA -1.214 54.653 56.329 -0.770 0.000 1.537 447 c CB 1.751 43.983 42.510 -0.463 0.000 2.001 447 c HN 0.763 nan 8.230 nan 0.000 0.471 448 L N 4.044 124.332 121.223 -1.559 0.000 2.500 448 L HA 0.462 4.803 4.340 0.001 0.000 0.272 448 L C -0.059 176.545 176.870 -0.443 0.000 1.149 448 L CA 1.168 55.409 54.840 -0.999 0.000 0.897 448 L CB -0.134 41.504 42.059 -0.700 0.000 1.178 448 L HN 0.775 nan 8.230 nan 0.000 0.473 449 M N 4.737 124.188 119.600 -0.247 0.000 2.255 449 M HA 0.685 5.166 4.480 0.001 0.000 0.275 449 M C 0.087 176.358 176.300 -0.048 0.000 1.050 449 M CA -0.110 55.112 55.300 -0.130 0.000 0.978 449 M CB 1.289 33.811 32.600 -0.130 0.000 1.761 449 M HN 0.769 nan 8.290 nan 0.000 0.479 450 G N 2.876 111.662 108.800 -0.024 0.000 2.598 450 G HA2 -0.138 3.823 3.960 0.001 0.000 0.244 450 G HA3 -0.138 3.823 3.960 0.001 0.000 0.244 450 G C -0.532 174.391 174.900 0.039 0.000 1.302 450 G CA -0.025 45.078 45.100 0.006 0.000 0.903 450 G HN 1.713 nan 8.290 nan 0.000 0.575 451 S N -1.009 114.718 115.700 0.044 0.000 2.726 451 S HA 1.048 5.519 4.470 0.001 0.000 0.308 451 S C 0.838 175.479 174.600 0.068 0.000 1.115 451 S CA 0.678 58.918 58.200 0.066 0.000 0.965 451 S CB 1.743 64.973 63.200 0.051 0.000 1.145 451 S HN 3.030 nan 8.310 nan 0.000 0.532 452 G N 0.236 109.085 108.800 0.081 0.000 2.443 452 G HA2 0.135 4.095 3.960 0.001 0.000 0.209 452 G HA3 0.135 4.095 3.960 0.001 0.000 0.209 452 G C -1.580 173.380 174.900 0.100 0.000 1.176 452 G CA -0.146 44.999 45.100 0.074 0.000 1.074 452 G HN 1.216 nan 8.290 nan 0.000 0.577 453 Q N -0.194 119.660 119.800 0.090 0.000 2.387 453 Q HA 0.694 5.035 4.340 0.001 0.000 0.273 453 Q C -0.121 175.950 176.000 0.119 0.000 1.089 453 Q CA -1.074 54.794 55.803 0.108 0.000 0.824 453 Q CB 2.524 31.311 28.738 0.081 0.000 1.367 453 Q HN 1.255 nan 8.270 nan 0.000 0.443 454 L N 2.142 123.452 121.223 0.145 0.000 2.601 454 L HA -0.141 4.199 4.340 0.001 0.000 0.277 454 L C 0.124 177.090 176.870 0.159 0.000 1.219 454 L CA -0.019 54.923 54.840 0.170 0.000 0.915 454 L CB 0.273 42.433 42.059 0.168 0.000 1.160 454 L HN 0.615 nan 8.230 nan 0.000 0.494 455 L N 5.233 126.566 121.223 0.183 0.000 2.286 455 L HA 0.183 4.524 4.340 0.001 0.000 0.203 455 L C 0.001 177.066 176.870 0.325 0.000 1.068 455 L CA 0.900 55.842 54.840 0.170 0.000 0.811 455 L CB -0.519 41.576 42.059 0.060 0.000 0.989 455 L HN 0.615 nan 8.230 nan 0.000 0.467 456 W N 1.425 122.806 121.300 0.136 0.000 2.819 456 W HA 0.306 4.966 4.660 0.001 0.000 0.337 456 W C -0.142 176.506 176.519 0.214 0.000 1.077 456 W CA -1.752 55.672 57.345 0.132 0.000 1.226 456 W CB 1.089 30.600 29.460 0.086 0.000 1.419 456 W HN 0.085 nan 8.180 nan 0.000 0.502 457 D N 0.919 121.396 120.400 0.128 0.000 2.451 457 D HA 0.452 5.092 4.640 0.001 0.000 0.259 457 D C -0.771 175.519 176.300 -0.017 0.000 1.201 457 D CA -0.178 53.866 54.000 0.074 0.000 1.028 457 D CB 1.459 42.249 40.800 -0.016 0.000 1.095 457 D HN 0.102 nan 8.370 nan 0.000 0.539 458 T N -0.212 114.375 114.554 0.056 0.000 2.824 458 T HA 0.473 4.823 4.350 0.001 0.000 0.282 458 T C -0.152 174.540 174.700 -0.014 0.000 0.993 458 T CA -0.768 61.350 62.100 0.030 0.000 0.967 458 T CB 1.452 70.421 68.868 0.168 0.000 0.960 458 T HN 0.482 nan 8.240 nan 0.000 0.441 459 V N 0.700 120.581 119.914 -0.055 0.000 2.815 459 V HA 0.730 4.850 4.120 0.001 0.000 0.314 459 V C 1.175 177.270 176.094 0.001 0.000 1.064 459 V CA -0.417 61.864 62.300 -0.032 0.000 0.952 459 V CB 1.425 33.208 31.823 -0.068 0.000 1.020 459 V HN 0.937 nan 8.190 nan 0.000 0.439 460 T N -1.185 113.390 114.554 0.035 0.000 3.014 460 T HA 0.266 4.616 4.350 0.001 0.000 0.263 460 T C 1.672 176.402 174.700 0.050 0.000 1.078 460 T CA 1.536 63.685 62.100 0.082 0.000 1.135 460 T CB -0.232 68.757 68.868 0.201 0.000 0.895 460 T HN 2.545 nan 8.240 nan 0.000 0.480 461 G N 0.564 109.377 108.800 0.022 0.000 2.179 461 G HA2 -0.229 3.731 3.960 0.001 0.000 0.260 461 G HA3 -0.229 3.731 3.960 0.001 0.000 0.260 461 G C 0.104 174.999 174.900 -0.009 0.000 0.977 461 G CA 0.092 45.185 45.100 -0.011 0.000 0.641 461 G HN 0.775 nan 8.290 nan 0.000 0.533 462 V N 1.622 121.553 119.914 0.028 0.000 2.432 462 V HA 0.517 4.638 4.120 0.001 0.000 0.275 462 V C -0.000 176.104 176.094 0.018 0.000 1.043 462 V CA -0.351 61.950 62.300 0.002 0.000 0.925 462 V CB 1.783 33.570 31.823 -0.060 0.000 0.985 462 V HN 0.361 nan 8.190 nan 0.000 0.466 463 D N 4.577 124.984 120.400 0.011 0.000 2.329 463 D HA 0.321 4.962 4.640 0.001 0.000 0.232 463 D C 0.708 177.034 176.300 0.044 0.000 1.088 463 D CA -0.413 53.598 54.000 0.017 0.000 0.835 463 D CB 1.636 42.444 40.800 0.014 0.000 1.078 463 D HN 0.463 nan 8.370 nan 0.000 0.495 464 M N 2.599 122.203 119.600 0.007 0.000 2.557 464 M HA -0.009 4.471 4.480 0.001 0.000 0.259 464 M C 1.741 178.084 176.300 0.071 0.000 1.086 464 M CA 0.416 55.715 55.300 -0.000 0.000 1.096 464 M CB 0.153 32.593 32.600 -0.267 0.000 1.424 464 M HN 0.500 nan 8.290 nan 0.000 0.488 465 A N 0.569 123.417 122.820 0.047 0.000 2.119 465 A HA 0.100 4.421 4.320 0.001 0.000 0.217 465 A C 1.261 178.901 177.584 0.093 0.000 1.153 465 A CA 0.561 52.635 52.037 0.061 0.000 0.692 465 A CB -0.289 18.730 19.000 0.031 0.000 0.799 465 A HN 0.350 nan 8.150 nan 0.000 0.458 466 L N 0.000 121.283 121.223 0.099 0.000 2.949 466 L HA 0.000 4.340 4.340 0.001 0.000 0.249 466 L CA 0.000 54.887 54.840 0.078 0.000 0.813 466 L CB 0.000 42.088 42.059 0.048 0.000 0.961 466 L HN 0.000 nan 8.230 nan 0.000 0.502