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 3k3a_1_M 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 0.000 177.194 177.300 -0.177 0.000 1.155 78 P CA 0.000 63.043 63.100 -0.095 0.000 0.800 78 P CB 0.000 31.653 31.700 -0.078 0.000 0.726 79 E N -0.101 120.007 120.200 -0.153 0.000 2.378 79 E HA 0.353 4.702 4.350 -0.001 0.000 0.265 79 E C -0.757 175.767 176.600 -0.126 0.000 0.932 79 E CA -0.384 55.887 56.400 -0.215 0.000 0.795 79 E CB 1.230 30.891 29.700 -0.065 0.000 1.296 79 E HN 0.405 nan 8.360 nan 0.000 0.438 80 W N 0.639 121.960 121.300 0.035 0.000 2.170 80 W HA 0.103 4.762 4.660 -0.001 0.000 0.342 80 W C 1.224 177.690 176.519 -0.088 0.000 1.294 80 W CA 0.093 57.399 57.345 -0.065 0.000 1.246 80 W CB 0.362 29.727 29.460 -0.159 0.000 1.156 80 W HN 0.157 nan 8.180 nan 0.000 0.572 81 T N 2.112 116.726 114.554 0.100 0.000 2.918 81 T HA 0.464 4.814 4.350 -0.001 0.000 0.283 81 T C -1.309 173.190 174.700 -0.334 0.000 1.001 81 T CA -0.187 61.917 62.100 0.006 0.000 1.041 81 T CB 0.371 69.268 68.868 0.049 0.000 1.028 81 T HN 0.262 nan 8.240 nan 0.000 0.511 82 Y N 2.003 122.276 120.300 -0.046 0.000 2.534 82 Y HA 0.450 5.000 4.550 -0.001 0.000 0.345 82 Y C -2.040 173.728 175.900 -0.220 0.000 1.031 82 Y CA -2.218 55.774 58.100 -0.181 0.000 1.022 82 Y CB 1.767 40.148 38.460 -0.131 0.000 1.292 82 Y HN 0.522 nan 8.280 nan 0.000 0.459 83 P HA 0.233 nan 4.420 nan 0.000 0.268 83 P C -0.870 176.400 177.300 -0.051 0.000 1.205 83 P CA -0.048 62.949 63.100 -0.171 0.000 0.771 83 P CB 1.179 32.687 31.700 -0.321 0.000 0.858 84 R N 1.172 121.671 120.500 -0.002 0.000 2.893 84 R HA 0.550 4.889 4.340 -0.001 0.000 0.245 84 R C -0.237 176.073 176.300 0.017 0.000 1.192 84 R CA -1.197 54.907 56.100 0.007 0.000 1.077 84 R CB -0.008 30.302 30.300 0.017 0.000 1.253 84 R HN 0.239 nan 8.270 nan 0.000 0.505 85 L N 0.974 122.207 121.223 0.017 0.000 2.485 85 L HA 0.113 4.453 4.340 -0.001 0.000 0.275 85 L C 0.080 176.974 176.870 0.040 0.000 1.207 85 L CA 0.661 55.520 54.840 0.031 0.000 0.855 85 L CB 0.580 42.654 42.059 0.026 0.000 1.114 85 L HN 0.593 nan 8.230 nan 0.000 0.485 86 S N 1.142 116.877 115.700 0.058 0.000 2.593 86 S HA 0.177 4.647 4.470 -0.001 0.000 0.269 86 S C 0.073 174.698 174.600 0.043 0.000 1.334 86 S CA -0.824 57.410 58.200 0.056 0.000 1.015 86 S CB 0.442 63.695 63.200 0.088 0.000 0.912 86 S HN 0.694 nan 8.310 nan 0.000 0.541 87 c N 3.082 121.694 118.600 0.020 0.000 2.689 87 c HA 0.282 4.852 4.570 -0.001 0.000 0.409 87 c C -1.840 172.265 174.090 0.026 0.000 1.293 87 c CA -1.133 55.203 56.329 0.011 0.000 2.136 87 c CB -0.918 41.583 42.510 -0.015 0.000 2.719 87 c HN 0.609 nan 8.230 nan 0.000 0.644 88 P HA 0.377 nan 4.420 nan 0.000 0.264 88 P C 0.048 177.370 177.300 0.037 0.000 1.183 88 P CA 1.127 64.249 63.100 0.037 0.000 0.763 88 P CB 0.135 31.849 31.700 0.023 0.000 0.807 89 G N 0.204 109.047 108.800 0.072 0.000 2.361 89 G HA2 0.377 4.337 3.960 -0.001 0.000 0.299 89 G HA3 0.377 4.337 3.960 -0.001 0.000 0.299 89 G C -0.415 174.589 174.900 0.174 0.000 1.544 89 G CA -0.212 44.940 45.100 0.086 0.000 0.860 89 G HN 0.409 nan 8.290 nan 0.000 0.610 90 S N -1.633 114.186 115.700 0.198 0.000 2.893 90 S HA 0.568 5.038 4.470 -0.001 0.000 0.258 90 S C 0.246 175.092 174.600 0.409 0.000 1.034 90 S CA 0.569 58.961 58.200 0.320 0.000 1.167 90 S CB 1.005 64.324 63.200 0.198 0.000 1.137 90 S HN 1.353 nan 8.310 nan 0.000 0.650 91 T N 1.359 116.089 114.554 0.294 0.000 2.956 91 T HA 0.636 4.986 4.350 -0.001 0.000 0.312 91 T C -1.590 173.223 174.700 0.187 0.000 1.151 91 T CA -0.433 61.845 62.100 0.298 0.000 1.024 91 T CB 0.571 69.574 68.868 0.225 0.000 1.140 91 T HN 0.070 nan 8.240 nan 0.000 0.473 92 F N 3.431 123.242 119.950 -0.231 0.000 2.459 92 F HA 0.526 5.053 4.527 -0.001 0.000 0.346 92 F C 1.045 176.862 175.800 0.028 0.000 1.128 92 F CA -0.225 57.658 58.000 -0.195 0.000 1.268 92 F CB 0.831 39.671 39.000 -0.267 0.000 1.161 92 F HN 0.392 nan 8.300 nan 0.000 0.583 93 Q N 0.997 120.895 119.800 0.163 0.000 2.495 93 Q HA 0.236 4.576 4.340 -0.001 0.000 0.287 93 Q C -0.855 175.203 176.000 0.096 0.000 1.078 93 Q CA -1.201 54.713 55.803 0.185 0.000 0.793 93 Q CB 2.548 31.318 28.738 0.054 0.000 1.459 93 Q HN 0.536 nan 8.270 nan 0.000 0.422 94 K N 0.351 120.714 120.400 -0.061 0.000 2.416 94 K HA 0.285 4.604 4.320 -0.001 0.000 0.283 94 K C 0.064 176.460 176.600 -0.340 0.000 1.037 94 K CA 0.542 56.429 56.287 -0.666 0.000 0.995 94 K CB 0.479 32.779 32.500 -0.334 0.000 0.938 94 K HN 0.691 nan 8.250 nan 0.000 0.475 95 A N 4.766 127.362 122.820 -0.374 0.000 1.993 95 A HA 0.246 4.566 4.320 -0.001 0.000 0.202 95 A C -0.217 177.299 177.584 -0.114 0.000 1.461 95 A CA 0.163 52.093 52.037 -0.177 0.000 0.824 95 A CB 0.206 19.123 19.000 -0.138 0.000 1.024 95 A HN 0.614 nan 8.150 nan 0.000 0.507 96 L N -1.428 119.725 121.223 -0.116 0.000 2.582 96 L HA 0.718 5.058 4.340 -0.001 0.000 0.257 96 L C -2.127 174.719 176.870 -0.039 0.000 0.974 96 L CA -0.576 54.234 54.840 -0.050 0.000 0.851 96 L CB 2.105 44.152 42.059 -0.019 0.000 1.424 96 L HN 0.266 nan 8.230 nan 0.000 0.412 97 L N 4.468 125.686 121.223 -0.008 0.000 2.356 97 L HA 0.689 5.029 4.340 -0.001 0.000 0.277 97 L C -1.488 175.404 176.870 0.035 0.000 0.996 97 L CA -0.262 54.587 54.840 0.016 0.000 0.822 97 L CB 1.641 43.709 42.059 0.015 0.000 1.256 97 L HN 0.489 nan 8.230 nan 0.000 0.413 98 I N 4.329 124.930 120.570 0.052 0.000 2.388 98 I HA 0.265 4.435 4.170 -0.001 0.000 0.281 98 I C 0.029 176.218 176.117 0.119 0.000 1.046 98 I CA -0.038 61.317 61.300 0.092 0.000 1.187 98 I CB 0.835 38.901 38.000 0.111 0.000 1.351 98 I HN 0.675 nan 8.210 nan 0.000 0.472 99 S N 8.297 124.044 115.700 0.077 0.000 2.516 99 S HA 0.460 4.930 4.470 -0.001 0.000 0.268 99 S C -1.683 172.883 174.600 -0.056 0.000 1.251 99 S CA -1.254 56.981 58.200 0.060 0.000 1.153 99 S CB 0.837 64.054 63.200 0.028 0.000 1.009 99 S HN 0.277 nan 8.310 nan 0.000 0.479 100 P HA 0.027 nan 4.420 nan 0.000 0.227 100 P C 0.766 177.862 177.300 -0.340 0.000 1.161 100 P CA 0.610 63.640 63.100 -0.118 0.000 0.788 100 P CB 0.023 31.590 31.700 -0.221 0.000 0.822 101 H N -0.880 118.099 119.070 -0.152 0.000 2.556 101 H HA 0.178 4.734 4.556 -0.000 0.000 0.268 101 H C 1.591 176.723 175.328 -0.326 0.000 0.996 101 H CA 0.409 56.280 56.048 -0.294 0.000 1.157 101 H CB 0.001 29.494 29.762 -0.448 0.000 1.355 101 H HN 0.013 nan 8.280 nan 0.000 0.597 102 R N 0.350 120.593 120.500 -0.428 0.000 2.355 102 R HA -0.082 4.258 4.340 -0.001 0.000 0.219 102 R C 0.330 176.243 176.300 -0.645 0.000 1.107 102 R CA 0.600 56.322 56.100 -0.629 0.000 1.021 102 R CB -0.231 29.486 30.300 -0.971 0.000 0.852 102 R HN 0.299 nan 8.270 nan 0.000 0.475 103 F N -2.520 117.388 119.950 -0.071 0.000 2.798 103 F HA 0.313 4.840 4.527 -0.000 0.000 0.328 103 F C 1.550 177.296 175.800 -0.091 0.000 1.098 103 F CA -0.553 57.401 58.000 -0.077 0.000 1.172 103 F CB 0.157 39.101 39.000 -0.092 0.000 1.072 103 F HN -0.153 nan 8.300 nan 0.000 0.555 104 G N 0.790 109.594 108.800 0.007 0.000 3.882 104 G HA2 0.286 4.246 3.960 -0.001 0.000 0.283 104 G HA3 0.286 4.246 3.960 -0.001 0.000 0.283 104 G C -0.180 174.690 174.900 -0.050 0.000 1.283 104 G CA -0.206 44.863 45.100 -0.053 0.000 1.402 104 G HN 0.103 nan 8.290 nan 0.000 0.618 105 E N -0.483 119.722 120.200 0.008 0.000 2.366 105 E HA 0.298 4.648 4.350 -0.001 0.000 0.266 105 E C 1.392 178.011 176.600 0.031 0.000 1.051 105 E CA -0.275 56.140 56.400 0.026 0.000 0.884 105 E CB 0.966 30.688 29.700 0.037 0.000 1.006 105 E HN -0.020 nan 8.360 nan 0.000 0.417 106 T N 2.264 116.845 114.554 0.045 0.000 2.649 106 T HA -0.214 4.136 4.350 -0.001 0.000 0.268 106 T C 1.258 175.976 174.700 0.031 0.000 1.036 106 T CA 1.472 63.597 62.100 0.042 0.000 1.157 106 T CB -0.055 68.845 68.868 0.052 0.000 0.861 106 T HN 0.336 nan 8.240 nan 0.000 0.445 107 K N 0.829 121.248 120.400 0.032 0.000 2.439 107 K HA 0.129 4.449 4.320 -0.001 0.000 0.197 107 K C 1.316 177.932 176.600 0.027 0.000 1.041 107 K CA 0.168 56.471 56.287 0.027 0.000 0.970 107 K CB -0.313 32.204 32.500 0.029 0.000 0.773 107 K HN 0.415 nan 8.250 nan 0.000 0.479 108 G N 1.059 109.878 108.800 0.032 0.000 2.532 108 G HA2 0.155 4.115 3.960 -0.001 0.000 0.291 108 G HA3 0.155 4.115 3.960 -0.001 0.000 0.291 108 G C 0.024 174.936 174.900 0.019 0.000 1.349 108 G CA -0.470 44.651 45.100 0.036 0.000 1.038 108 G HN 0.097 nan 8.290 nan 0.000 0.518 109 N N -0.523 118.183 118.700 0.010 0.000 2.547 109 N HA 0.230 4.969 4.740 -0.001 0.000 0.285 109 N C -0.746 174.749 175.510 -0.024 0.000 1.600 109 N CA -0.190 52.855 53.050 -0.008 0.000 0.872 109 N CB 1.276 39.753 38.487 -0.015 0.000 1.412 109 N HN 0.247 nan 8.380 nan 0.000 0.489 110 S N 0.045 115.737 115.700 -0.014 0.000 2.638 110 S HA 0.800 5.270 4.470 -0.001 0.000 0.302 110 S C -0.294 174.294 174.600 -0.020 0.000 1.096 110 S CA -0.672 57.508 58.200 -0.034 0.000 0.953 110 S CB 2.431 65.610 63.200 -0.034 0.000 1.107 110 S HN 0.229 nan 8.310 nan 0.000 0.503 111 A N 3.091 125.891 122.820 -0.034 0.000 3.030 111 A HA 0.549 4.869 4.320 -0.001 0.000 0.335 111 A C -2.874 174.681 177.584 -0.048 0.000 1.089 111 A CA -1.545 50.477 52.037 -0.025 0.000 0.807 111 A CB 0.118 19.112 19.000 -0.010 0.000 1.099 111 A HN 0.468 nan 8.150 nan 0.000 0.474 112 P HA 0.171 nan 4.420 nan 0.000 0.271 112 P C -0.173 177.066 177.300 -0.101 0.000 1.216 112 P CA 0.175 63.178 63.100 -0.163 0.000 0.771 112 P CB 1.003 32.478 31.700 -0.376 0.000 0.864 113 L N 3.871 125.043 121.223 -0.086 0.000 2.416 113 L HA 0.222 4.562 4.340 -0.001 0.000 0.272 113 L C 1.087 178.005 176.870 0.080 0.000 1.161 113 L CA -0.558 54.275 54.840 -0.012 0.000 0.845 113 L CB 0.152 42.156 42.059 -0.090 0.000 1.119 113 L HN 0.288 nan 8.230 nan 0.000 0.464 114 I N 4.797 125.467 120.570 0.167 0.000 2.379 114 I HA 0.133 4.303 4.170 -0.001 0.000 0.290 114 I C 0.069 176.327 176.117 0.235 0.000 1.063 114 I CA 0.097 61.545 61.300 0.247 0.000 1.351 114 I CB 0.443 38.599 38.000 0.260 0.000 1.410 114 I HN 0.442 nan 8.210 nan 0.000 0.505 115 I N 4.985 125.689 120.570 0.224 0.000 3.322 115 I HA 0.755 4.925 4.170 -0.001 0.000 0.313 115 I C -0.501 175.709 176.117 0.155 0.000 1.129 115 I CA -0.782 60.606 61.300 0.146 0.000 0.963 115 I CB 1.954 39.974 38.000 0.032 0.000 1.273 115 I HN 0.404 nan 8.210 nan 0.000 0.473 116 R N -0.032 120.532 120.500 0.106 0.000 2.741 116 R HA 0.372 4.712 4.340 -0.001 0.000 0.274 116 R C -1.240 175.124 176.300 0.106 0.000 1.029 116 R CA -0.931 55.217 56.100 0.079 0.000 0.880 116 R CB 1.593 31.944 30.300 0.086 0.000 1.264 116 R HN 0.798 nan 8.270 nan 0.000 0.465 117 E N 0.044 120.318 120.200 0.123 0.000 2.297 117 E HA -0.151 4.198 4.350 -0.001 0.000 0.228 117 E C -2.474 174.310 176.600 0.306 0.000 1.213 117 E CA 0.490 57.047 56.400 0.262 0.000 0.712 117 E CB -1.127 28.739 29.700 0.277 0.000 1.202 117 E HN 0.273 nan 8.360 nan 0.000 0.376 118 P HA 0.267 nan 4.420 nan 0.000 0.270 118 P C -0.217 177.130 177.300 0.078 0.000 1.223 118 P CA 0.092 63.300 63.100 0.180 0.000 0.785 118 P CB 0.391 32.286 31.700 0.325 0.000 0.923 119 F N -1.502 118.272 119.950 -0.293 0.000 2.725 119 F HA 0.623 5.150 4.527 -0.001 0.000 0.309 119 F C -1.874 173.725 175.800 -0.334 0.000 1.132 119 F CA -1.253 56.157 58.000 -0.984 0.000 0.957 119 F CB 0.390 38.925 39.000 -0.776 0.000 1.286 119 F HN 0.053 nan 8.300 nan 0.000 0.440 120 I N 2.355 122.771 120.570 -0.256 0.000 2.530 120 I HA 0.870 5.040 4.170 -0.001 0.000 0.297 120 I C -0.467 175.727 176.117 0.127 0.000 1.011 120 I CA -1.088 60.095 61.300 -0.195 0.000 1.107 120 I CB 2.021 39.520 38.000 -0.836 0.000 1.285 120 I HN 0.998 nan 8.210 nan 0.000 0.436 121 A N 4.419 127.453 122.820 0.358 0.000 2.455 121 A HA 0.768 5.088 4.320 -0.001 0.000 0.300 121 A C -1.298 176.640 177.584 0.589 0.000 1.040 121 A CA -0.436 51.918 52.037 0.527 0.000 0.697 121 A CB 1.311 20.729 19.000 0.696 0.000 1.265 121 A HN 0.746 nan 8.150 nan 0.000 0.407 122 c N 0.916 119.779 118.600 0.437 0.000 2.529 122 c HA 0.943 5.513 4.570 -0.001 0.000 0.329 122 c C 1.136 175.282 174.090 0.093 0.000 1.194 122 c CA 0.036 56.571 56.329 0.344 0.000 1.779 122 c CB 1.392 44.061 42.510 0.265 0.000 2.322 122 c HN 1.183 nan 8.230 nan 0.000 0.500 123 G N 1.088 109.850 108.800 -0.063 0.000 2.887 123 G HA2 0.585 4.544 3.960 -0.001 0.000 0.277 123 G HA3 0.585 4.544 3.960 -0.001 0.000 0.277 123 G C -2.138 172.601 174.900 -0.269 0.000 1.346 123 G CA -0.661 44.132 45.100 -0.512 0.000 1.058 123 G HN 0.420 nan 8.290 nan 0.000 0.535 124 P HA 0.026 nan 4.420 nan 0.000 0.221 124 P C 1.161 178.417 177.300 -0.073 0.000 1.150 124 P CA 1.379 64.400 63.100 -0.130 0.000 0.800 124 P CB 0.184 31.821 31.700 -0.105 0.000 0.787 125 K N -2.269 118.082 120.400 -0.081 0.000 2.399 125 K HA 0.257 4.577 4.320 -0.001 0.000 0.196 125 K C 0.790 177.405 176.600 0.024 0.000 1.103 125 K CA -0.034 56.243 56.287 -0.016 0.000 0.986 125 K CB 0.847 33.344 32.500 -0.006 0.000 0.952 125 K HN -0.031 nan 8.250 nan 0.000 0.541 126 E N 0.515 120.748 120.200 0.056 0.000 2.340 126 E HA 0.326 4.675 4.350 -0.001 0.000 0.273 126 E C -1.540 175.174 176.600 0.191 0.000 0.891 126 E CA -0.955 55.514 56.400 0.114 0.000 0.757 126 E CB 2.303 32.090 29.700 0.144 0.000 1.231 126 E HN 0.156 nan 8.360 nan 0.000 0.439 127 c N 3.672 122.352 118.600 0.134 0.000 2.298 127 c HA 0.455 5.025 4.570 -0.001 0.000 0.323 127 c C -0.117 173.985 174.090 0.019 0.000 1.284 127 c CA -0.701 55.715 56.329 0.146 0.000 1.577 127 c CB 0.131 42.708 42.510 0.112 0.000 2.249 127 c HN 0.513 nan 8.230 nan 0.000 0.497 128 K N 1.752 122.128 120.400 -0.042 0.000 2.130 128 K HA 0.296 4.615 4.320 -0.001 0.000 0.268 128 K C -0.264 176.060 176.600 -0.460 0.000 0.983 128 K CA -0.303 55.730 56.287 -0.424 0.000 0.893 128 K CB 1.019 32.946 32.500 -0.954 0.000 1.066 128 K HN 0.796 nan 8.250 nan 0.000 0.450 129 H N 3.806 122.511 119.070 -0.609 0.000 2.641 129 H HA 0.214 4.770 4.556 -0.001 0.000 0.295 129 H C -1.016 173.911 175.328 -0.668 0.000 1.070 129 H CA -0.764 54.993 56.048 -0.486 0.000 1.257 129 H CB 0.293 29.880 29.762 -0.291 0.000 1.393 129 H HN 0.339 nan 8.280 nan 0.000 0.464 130 F N 2.973 122.621 119.950 -0.503 0.000 2.403 130 F HA 0.635 5.161 4.527 -0.001 0.000 0.326 130 F C 0.364 175.749 175.800 -0.690 0.000 1.081 130 F CA -0.204 57.330 58.000 -0.778 0.000 1.041 130 F CB 1.737 39.890 39.000 -1.412 0.000 1.234 130 F HN 0.608 nan 8.300 nan 0.000 0.503 131 A N 1.105 123.757 122.820 -0.280 0.000 2.601 131 A HA 0.712 5.032 4.320 -0.001 0.000 0.291 131 A C -1.912 175.641 177.584 -0.051 0.000 1.075 131 A CA -0.821 51.126 52.037 -0.150 0.000 0.671 131 A CB 1.091 19.965 19.000 -0.210 0.000 1.277 131 A HN 0.668 nan 8.150 nan 0.000 0.417 132 L N 1.618 122.855 121.223 0.024 0.000 2.255 132 L HA 0.475 4.814 4.340 -0.001 0.000 0.289 132 L C 0.539 177.383 176.870 -0.043 0.000 1.046 132 L CA -0.314 54.534 54.840 0.013 0.000 0.816 132 L CB 1.347 43.446 42.059 0.066 0.000 1.197 132 L HN 0.772 nan 8.230 nan 0.000 0.427 133 T N 0.641 115.149 114.554 -0.077 0.000 2.922 133 T HA 0.208 4.558 4.350 -0.001 0.000 0.285 133 T C 0.884 175.586 174.700 0.003 0.000 1.005 133 T CA -0.302 61.767 62.100 -0.051 0.000 1.061 133 T CB 0.594 69.364 68.868 -0.163 0.000 1.007 133 T HN 0.508 nan 8.240 nan 0.000 0.502 134 H N 2.891 122.064 119.070 0.172 0.000 2.526 134 H HA 0.076 4.632 4.556 -0.001 0.000 0.274 134 H C -0.271 175.246 175.328 0.315 0.000 0.999 134 H CA 0.133 56.323 56.048 0.238 0.000 1.157 134 H CB -0.035 29.858 29.762 0.217 0.000 1.407 134 H HN 0.796 nan 8.280 nan 0.000 0.568 135 Y N -0.199 120.234 120.300 0.223 0.000 3.380 135 Y HA -0.198 4.351 4.550 -0.001 0.000 0.211 135 Y C -0.202 175.777 175.900 0.132 0.000 1.394 135 Y CA 0.301 58.514 58.100 0.189 0.000 1.479 135 Y CB -1.398 37.143 38.460 0.135 0.000 1.483 135 Y HN 0.385 nan 8.280 nan 0.000 0.566 136 A N -0.232 122.765 122.820 0.294 0.000 2.609 136 A HA 1.018 5.337 4.320 -0.001 0.000 0.291 136 A C -1.050 176.676 177.584 0.236 0.000 1.096 136 A CA -0.201 52.011 52.037 0.292 0.000 0.684 136 A CB 1.228 20.447 19.000 0.365 0.000 1.282 136 A HN 1.311 nan 8.150 nan 0.000 0.412 137 A N 0.099 123.057 122.820 0.230 0.000 2.527 137 A HA 0.811 5.130 4.320 -0.001 0.000 0.293 137 A C -0.938 176.753 177.584 0.178 0.000 1.117 137 A CA -0.490 51.641 52.037 0.155 0.000 0.723 137 A CB 1.607 20.665 19.000 0.097 0.000 1.313 137 A HN 0.851 nan 8.150 nan 0.000 0.411 138 Q N 1.288 121.122 119.800 0.058 0.000 2.333 138 Q HA 0.481 4.820 4.340 -0.001 0.000 0.265 138 Q C -2.662 173.315 176.000 -0.037 0.000 0.989 138 Q CA -2.090 53.685 55.803 -0.047 0.000 0.842 138 Q CB 2.110 30.542 28.738 -0.510 0.000 1.262 138 Q HN 0.529 nan 8.270 nan 0.000 0.451 139 P HA 0.388 nan 4.420 nan 0.000 0.282 139 P C -0.675 176.673 177.300 0.081 0.000 1.249 139 P CA 0.049 63.213 63.100 0.106 0.000 0.806 139 P CB 1.812 33.551 31.700 0.066 0.000 0.984 140 G N 0.139 108.939 108.800 0.000 0.000 2.772 140 G HA2 0.551 4.511 3.960 -0.001 0.000 0.284 140 G HA3 0.551 4.511 3.960 -0.001 0.000 0.284 140 G C -0.282 174.286 174.900 -0.553 0.000 1.217 140 G CA -0.162 44.845 45.100 -0.155 0.000 0.831 140 G HN 0.489 nan 8.290 nan 0.000 0.523 141 G N -1.677 106.804 108.800 -0.533 0.000 4.000 141 G HA2 0.329 4.289 3.960 -0.001 0.000 0.260 141 G HA3 0.329 4.289 3.960 -0.001 0.000 0.260 141 G C -0.427 174.053 174.900 -0.700 0.000 1.047 141 G CA 0.096 44.784 45.100 -0.687 0.000 0.860 141 G HN 0.326 nan 8.290 nan 0.000 0.464 142 Y N 0.786 120.988 120.300 -0.164 0.000 2.722 142 Y HA 0.366 4.915 4.550 -0.001 0.000 0.314 142 Y C 1.191 177.193 175.900 0.170 0.000 1.008 142 Y CA -1.254 56.857 58.100 0.018 0.000 1.294 142 Y CB 0.071 38.576 38.460 0.075 0.000 1.231 142 Y HN 0.091 nan 8.280 nan 0.000 0.558 143 Y N -0.540 119.852 120.300 0.153 0.000 2.293 143 Y HA -0.169 4.381 4.550 -0.001 0.000 0.291 143 Y C 1.225 177.179 175.900 0.090 0.000 1.137 143 Y CA 0.033 58.221 58.100 0.145 0.000 1.202 143 Y CB -0.602 37.953 38.460 0.159 0.000 0.990 143 Y HN 0.232 nan 8.280 nan 0.000 0.537 144 N N 0.389 119.226 118.700 0.229 0.000 2.438 144 N HA 0.261 5.001 4.740 -0.001 0.000 0.267 144 N C 0.948 176.517 175.510 0.099 0.000 1.222 144 N CA 1.312 54.440 53.050 0.130 0.000 0.930 144 N CB 0.275 38.819 38.487 0.094 0.000 1.083 144 N HN 0.493 nan 8.380 nan 0.000 0.476 145 G N 1.822 110.642 108.800 0.033 0.000 2.179 145 G HA2 -0.279 3.681 3.960 -0.001 0.000 0.220 145 G HA3 -0.279 3.681 3.960 -0.001 0.000 0.220 145 G C 0.798 175.603 174.900 -0.159 0.000 0.990 145 G CA 0.512 45.610 45.100 -0.003 0.000 0.646 145 G HN 0.736 nan 8.290 nan 0.000 0.517 146 T N -2.287 112.114 114.554 -0.256 0.000 3.100 146 T HA 0.281 4.630 4.350 -0.001 0.000 0.253 146 T C 1.852 176.292 174.700 -0.432 0.000 1.118 146 T CA 0.939 62.623 62.100 -0.693 0.000 1.058 146 T CB 0.071 68.804 68.868 -0.226 0.000 0.953 146 T HN 0.333 nan 8.240 nan 0.000 0.515 147 R N 0.829 121.166 120.500 -0.271 0.000 2.246 147 R HA 0.244 4.584 4.340 -0.001 0.000 0.199 147 R C 1.619 177.817 176.300 -0.170 0.000 0.984 147 R CA 0.311 56.187 56.100 -0.375 0.000 1.015 147 R CB -0.200 29.869 30.300 -0.385 0.000 0.930 147 R HN 0.522 nan 8.270 nan 0.000 0.475 148 G N 0.150 108.907 108.800 -0.072 0.000 2.583 148 G HA2 -0.050 3.910 3.960 -0.001 0.000 0.275 148 G HA3 -0.050 3.910 3.960 -0.001 0.000 0.275 148 G C -0.071 174.920 174.900 0.153 0.000 1.342 148 G CA -0.240 44.877 45.100 0.030 0.000 1.030 148 G HN 0.036 nan 8.290 nan 0.000 0.520 149 D N -0.970 119.494 120.400 0.106 0.000 3.239 149 D HA 0.083 4.722 4.640 -0.001 0.000 0.265 149 D C 0.686 177.008 176.300 0.036 0.000 1.442 149 D CA 0.272 54.338 54.000 0.109 0.000 1.178 149 D CB 0.475 41.304 40.800 0.049 0.000 1.198 149 D HN 0.262 nan 8.370 nan 0.000 0.366 150 R N 1.688 122.069 120.500 -0.198 0.000 2.204 150 R HA 0.418 4.758 4.340 -0.001 0.000 0.341 150 R C -0.435 175.759 176.300 -0.177 0.000 1.035 150 R CA -0.341 55.466 56.100 -0.489 0.000 0.887 150 R CB 0.567 30.024 30.300 -1.406 0.000 1.114 150 R HN 0.226 nan 8.270 nan 0.000 0.473 151 N N -0.158 118.595 118.700 0.087 0.000 2.761 151 N HA 0.222 4.962 4.740 -0.001 0.000 0.283 151 N C -0.213 175.449 175.510 0.254 0.000 1.377 151 N CA -1.163 51.977 53.050 0.151 0.000 0.791 151 N CB 1.104 39.691 38.487 0.167 0.000 1.540 151 N HN 0.106 nan 8.380 nan 0.000 0.539 152 K N -0.540 119.972 120.400 0.186 0.000 2.486 152 K HA 0.218 4.537 4.320 -0.001 0.000 0.194 152 K C 0.615 177.314 176.600 0.165 0.000 1.033 152 K CA 0.660 57.045 56.287 0.164 0.000 1.004 152 K CB -0.263 32.299 32.500 0.103 0.000 0.798 152 K HN 0.447 nan 8.250 nan 0.000 0.495 153 L N -0.383 120.963 121.223 0.204 0.000 2.609 153 L HA 0.137 4.477 4.340 -0.001 0.000 0.230 153 L C 0.704 177.867 176.870 0.488 0.000 1.087 153 L CA -0.354 54.636 54.840 0.250 0.000 0.874 153 L CB 0.304 42.453 42.059 0.150 0.000 1.114 153 L HN -0.051 nan 8.230 nan 0.000 0.488 154 R N 0.221 120.929 120.500 0.346 0.000 2.583 154 R HA 0.059 4.399 4.340 -0.001 0.000 0.274 154 R C -1.024 175.435 176.300 0.266 0.000 0.998 154 R CA 0.746 57.009 56.100 0.272 0.000 1.081 154 R CB 0.054 30.468 30.300 0.191 0.000 0.940 154 R HN 0.055 nan 8.270 nan 0.000 0.413 155 H N 1.552 120.694 119.070 0.120 0.000 2.894 155 H HA 0.304 4.860 4.556 -0.001 0.000 0.367 155 H C -1.339 173.971 175.328 -0.031 0.000 1.144 155 H CA -0.806 55.294 56.048 0.087 0.000 1.180 155 H CB 1.311 31.174 29.762 0.167 0.000 1.758 155 H HN 0.388 nan 8.280 nan 0.000 0.541 156 L N 4.203 125.472 121.223 0.077 0.000 2.361 156 L HA 0.381 4.721 4.340 -0.001 0.000 0.278 156 L C -0.827 176.059 176.870 0.026 0.000 1.113 156 L CA -0.079 54.798 54.840 0.063 0.000 0.849 156 L CB -0.516 41.598 42.059 0.092 0.000 1.155 156 L HN 0.581 nan 8.230 nan 0.000 0.452 157 I N 2.235 122.750 120.570 -0.092 0.000 2.892 157 I HA 0.935 5.104 4.170 -0.001 0.000 0.306 157 I C -0.400 175.624 176.117 -0.154 0.000 1.078 157 I CA -0.392 60.744 61.300 -0.273 0.000 1.032 157 I CB 2.230 39.822 38.000 -0.679 0.000 1.229 157 I HN 0.603 nan 8.210 nan 0.000 0.435 158 S N 2.945 118.495 115.700 -0.251 0.000 2.618 158 S HA 0.962 5.432 4.470 -0.001 0.000 0.277 158 S C -0.718 173.642 174.600 -0.400 0.000 1.138 158 S CA -0.244 57.696 58.200 -0.434 0.000 0.844 158 S CB 1.690 64.543 63.200 -0.577 0.000 1.127 158 S HN 1.806 nan 8.310 nan 0.000 0.474 159 V N -1.287 118.376 119.914 -0.419 0.000 3.114 159 V HA 0.673 4.793 4.120 -0.001 0.000 0.308 159 V C -0.378 175.552 176.094 -0.273 0.000 1.168 159 V CA -1.299 60.829 62.300 -0.287 0.000 1.015 159 V CB 1.475 33.174 31.823 -0.205 0.000 1.050 159 V HN 1.243 nan 8.190 nan 0.000 0.433 160 K N 1.806 122.091 120.400 -0.192 0.000 2.489 160 K HA 0.190 4.510 4.320 -0.001 0.000 0.278 160 K C -0.272 176.269 176.600 -0.099 0.000 1.000 160 K CA -0.413 55.789 56.287 -0.142 0.000 1.012 160 K CB 0.610 33.057 32.500 -0.089 0.000 0.903 160 K HN 0.798 nan 8.250 nan 0.000 0.485 161 L N 4.597 125.769 121.223 -0.085 0.000 2.499 161 L HA 0.142 4.482 4.340 -0.001 0.000 0.273 161 L C 1.021 177.871 176.870 -0.033 0.000 1.195 161 L CA 2.092 56.897 54.840 -0.058 0.000 0.882 161 L CB 0.433 42.447 42.059 -0.075 0.000 1.133 161 L HN 0.982 nan 8.230 nan 0.000 0.483 162 G N 2.582 111.370 108.800 -0.019 0.000 2.218 162 G HA2 -0.178 3.781 3.960 -0.001 0.000 0.216 162 G HA3 -0.178 3.781 3.960 -0.001 0.000 0.216 162 G C 0.187 175.086 174.900 -0.001 0.000 0.994 162 G CA -0.147 44.950 45.100 -0.006 0.000 0.637 162 G HN 0.548 nan 8.290 nan 0.000 0.505 163 K N 0.942 121.336 120.400 -0.009 0.000 2.138 163 K HA 0.572 4.892 4.320 -0.001 0.000 0.263 163 K C 0.477 177.075 176.600 -0.003 0.000 0.965 163 K CA -0.908 55.364 56.287 -0.025 0.000 0.868 163 K CB 1.601 34.065 32.500 -0.060 0.000 1.083 163 K HN 0.131 nan 8.250 nan 0.000 0.443 164 I N 4.788 125.351 120.570 -0.012 0.000 2.533 164 I HA 0.047 4.217 4.170 -0.001 0.000 0.284 164 I C -1.864 174.217 176.117 -0.061 0.000 1.109 164 I CA -2.432 58.870 61.300 0.004 0.000 1.412 164 I CB 0.167 38.176 38.000 0.016 0.000 1.396 164 I HN 0.142 nan 8.210 nan 0.000 0.543 165 P HA 0.119 nan 4.420 nan 0.000 0.268 165 P C -0.178 177.036 177.300 -0.143 0.000 1.485 165 P CA -0.076 62.927 63.100 -0.161 0.000 1.102 165 P CB -0.205 31.346 31.700 -0.250 0.000 1.501 166 T N -1.437 113.047 114.554 -0.117 0.000 2.889 166 T HA 0.291 4.641 4.350 -0.001 0.000 0.278 166 T C 1.417 176.078 174.700 -0.065 0.000 0.995 166 T CA -0.725 61.320 62.100 -0.092 0.000 0.966 166 T CB 0.351 69.167 68.868 -0.087 0.000 1.237 166 T HN -0.077 nan 8.240 nan 0.000 0.591 167 V N 0.935 120.831 119.914 -0.028 0.000 2.343 167 V HA -0.124 3.995 4.120 -0.001 0.000 0.247 167 V C 2.629 178.731 176.094 0.012 0.000 1.051 167 V CA 1.941 64.253 62.300 0.021 0.000 1.036 167 V CB -0.925 30.905 31.823 0.012 0.000 0.654 167 V HN 0.879 nan 8.190 nan 0.000 0.451 168 E N -0.449 119.733 120.200 -0.030 0.000 2.190 168 E HA -0.087 4.262 4.350 -0.001 0.000 0.191 168 E C 1.984 178.552 176.600 -0.054 0.000 0.978 168 E CA 0.538 56.912 56.400 -0.043 0.000 0.839 168 E CB -0.120 29.549 29.700 -0.052 0.000 0.787 168 E HN 0.502 nan 8.360 nan 0.000 0.473 169 N N 0.848 119.506 118.700 -0.070 0.000 2.216 169 N HA -0.032 4.708 4.740 -0.001 0.000 0.183 169 N C 0.484 175.928 175.510 -0.109 0.000 1.017 169 N CA 0.449 53.444 53.050 -0.090 0.000 0.861 169 N CB -0.030 38.396 38.487 -0.100 0.000 0.986 169 N HN -0.090 nan 8.380 nan 0.000 0.428 170 S N 0.465 116.096 115.700 -0.114 0.000 2.576 170 S HA 0.155 4.625 4.470 -0.001 0.000 0.272 170 S C 0.379 174.911 174.600 -0.114 0.000 1.352 170 S CA -0.291 57.806 58.200 -0.171 0.000 1.021 170 S CB 1.043 64.097 63.200 -0.243 0.000 0.887 170 S HN 0.222 nan 8.310 nan 0.000 0.542 171 I N 1.463 121.898 120.570 -0.225 0.000 2.474 171 I HA 0.476 4.646 4.170 -0.001 0.000 0.294 171 I C -1.426 174.507 176.117 -0.308 0.000 1.005 171 I CA -1.015 60.155 61.300 -0.217 0.000 1.113 171 I CB 0.791 38.577 38.000 -0.357 0.000 1.289 171 I HN 0.493 nan 8.210 nan 0.000 0.436 172 F N 6.680 126.405 119.950 -0.374 0.000 2.411 172 F HA 0.316 4.843 4.527 -0.001 0.000 0.355 172 F C 1.297 176.938 175.800 -0.264 0.000 1.117 172 F CA -0.402 57.441 58.000 -0.262 0.000 1.139 172 F CB 0.657 39.535 39.000 -0.203 0.000 1.120 172 F HN 0.563 nan 8.300 nan 0.000 0.493 173 H N 3.716 122.802 119.070 0.027 0.000 2.344 173 H HA 0.188 4.744 4.556 -0.001 0.000 0.307 173 H C 0.447 175.821 175.328 0.076 0.000 1.057 173 H CA 1.264 57.247 56.048 -0.108 0.000 1.373 173 H CB 0.545 30.105 29.762 -0.337 0.000 1.421 173 H HN 0.577 nan 8.280 nan 0.000 0.532 174 M N -1.479 118.300 119.600 0.298 0.000 2.755 174 M HA 0.557 5.037 4.480 -0.001 0.000 0.276 174 M C -1.682 174.581 176.300 -0.062 0.000 1.129 174 M CA -0.927 54.523 55.300 0.249 0.000 0.832 174 M CB 2.174 34.935 32.600 0.270 0.000 1.700 174 M HN -0.073 nan 8.290 nan 0.000 0.518 175 A N 1.776 124.386 122.820 -0.350 0.000 2.488 175 A HA 0.745 5.065 4.320 -0.001 0.000 0.249 175 A C -0.001 177.370 177.584 -0.355 0.000 1.083 175 A CA 0.473 52.051 52.037 -0.764 0.000 0.768 175 A CB -0.489 18.233 19.000 -0.464 0.000 1.017 175 A HN 1.757 nan 8.150 nan 0.000 0.496 176 A N 2.649 125.292 122.820 -0.294 0.000 2.577 176 A HA 0.616 4.935 4.320 -0.001 0.000 0.297 176 A C -0.174 177.347 177.584 -0.104 0.000 1.060 176 A CA -0.355 51.525 52.037 -0.261 0.000 0.697 176 A CB 0.637 19.546 19.000 -0.151 0.000 1.281 176 A HN 1.488 nan 8.150 nan 0.000 0.402 177 W N 1.140 122.440 121.300 0.000 0.000 2.846 177 W HA 0.548 5.208 4.660 -0.000 0.000 0.391 177 W C -0.043 176.498 176.519 0.037 0.000 1.011 177 W CA 0.255 57.606 57.345 0.011 0.000 1.832 177 W CB 0.155 29.626 29.460 0.019 0.000 1.151 177 W HN 0.807 nan 8.180 nan 0.000 0.582 178 S N 0.424 116.194 115.700 0.117 0.000 2.543 178 S HA 0.723 5.192 4.470 -0.001 0.000 0.271 178 S C -0.581 174.031 174.600 0.020 0.000 1.148 178 S CA -0.002 58.287 58.200 0.148 0.000 0.914 178 S CB 1.437 64.758 63.200 0.202 0.000 1.096 178 S HN 0.296 nan 8.310 nan 0.000 0.471 179 G N 1.111 109.949 108.800 0.063 0.000 2.766 179 G HA2 0.815 4.774 3.960 -0.001 0.000 0.288 179 G HA3 0.815 4.774 3.960 -0.001 0.000 0.288 179 G C -1.147 173.710 174.900 -0.071 0.000 1.408 179 G CA -0.402 44.725 45.100 0.045 0.000 0.852 179 G HN 1.061 nan 8.290 nan 0.000 0.487 180 S N -2.149 113.516 115.700 -0.059 0.000 2.615 180 S HA 0.855 5.325 4.470 -0.001 0.000 0.268 180 S C -1.192 173.364 174.600 -0.073 0.000 1.146 180 S CA 0.435 58.483 58.200 -0.254 0.000 0.818 180 S CB 1.283 64.325 63.200 -0.264 0.000 1.111 180 S HN 2.319 nan 8.310 nan 0.000 0.465 181 A N 0.503 123.265 122.820 -0.097 0.000 2.610 181 A HA 0.884 5.203 4.320 -0.001 0.000 0.291 181 A C -1.031 176.574 177.584 0.035 0.000 1.086 181 A CA -0.165 51.785 52.037 -0.145 0.000 0.677 181 A CB 0.633 19.274 19.000 -0.598 0.000 1.278 181 A HN 2.225 nan 8.150 nan 0.000 0.414 182 c N -0.870 117.778 118.600 0.080 0.000 3.283 182 c HA 0.756 5.325 4.570 -0.001 0.000 0.359 182 c C -0.762 173.227 174.090 -0.169 0.000 1.160 182 c CA -0.760 55.604 56.329 0.059 0.000 1.232 182 c CB 0.214 42.739 42.510 0.025 0.000 1.571 182 c HN 1.247 nan 8.230 nan 0.000 0.522 183 H N 1.126 119.875 119.070 -0.535 0.000 2.502 183 H HA 0.510 5.066 4.556 -0.001 0.000 0.327 183 H C 0.623 175.777 175.328 -0.290 0.000 1.099 183 H CA 0.562 56.167 56.048 -0.738 0.000 1.323 183 H CB 1.310 30.385 29.762 -1.144 0.000 1.450 183 H HN 0.835 nan 8.280 nan 0.000 0.502 184 D N 2.355 122.582 120.400 -0.289 0.000 2.368 184 D HA 0.157 4.797 4.640 -0.001 0.000 0.218 184 D C 1.498 177.926 176.300 0.213 0.000 1.112 184 D CA 0.460 54.478 54.000 0.029 0.000 0.834 184 D CB 0.310 41.175 40.800 0.108 0.000 0.953 184 D HN 0.837 nan 8.370 nan 0.000 0.505 185 G N 0.855 109.819 108.800 0.273 0.000 2.358 185 G HA2 -0.357 3.603 3.960 -0.001 0.000 0.224 185 G HA3 -0.357 3.603 3.960 -0.001 0.000 0.224 185 G C 1.222 176.204 174.900 0.138 0.000 1.073 185 G CA 0.328 45.567 45.100 0.233 0.000 0.635 185 G HN 0.413 nan 8.290 nan 0.000 0.509 186 K N 0.090 120.462 120.400 -0.046 0.000 2.329 186 K HA 0.422 4.741 4.320 -0.001 0.000 0.198 186 K C 0.688 177.124 176.600 -0.273 0.000 1.085 186 K CA 0.996 57.197 56.287 -0.143 0.000 0.961 186 K CB 0.769 33.115 32.500 -0.256 0.000 0.971 186 K HN 0.377 nan 8.250 nan 0.000 0.502 187 E N -0.838 118.999 120.200 -0.605 0.000 2.423 187 E HA 0.182 4.532 4.350 -0.001 0.000 0.280 187 E C -1.949 174.078 176.600 -0.955 0.000 1.030 187 E CA -0.703 55.249 56.400 -0.745 0.000 0.812 187 E CB 0.623 29.849 29.700 -0.790 0.000 1.313 187 E HN -0.007 nan 8.360 nan 0.000 0.456 188 W N 1.544 122.471 121.300 -0.622 0.000 2.287 188 W HA 0.418 5.077 4.660 -0.001 0.000 0.313 188 W C -0.126 176.000 176.519 -0.654 0.000 1.267 188 W CA -0.105 56.893 57.345 -0.579 0.000 1.201 188 W CB 1.614 30.731 29.460 -0.572 0.000 1.196 188 W HN 0.202 nan 8.180 nan 0.000 0.536 189 T N 4.023 118.432 114.554 -0.242 0.000 2.767 189 T HA 0.359 4.708 4.350 -0.001 0.000 0.284 189 T C -1.159 173.359 174.700 -0.302 0.000 0.973 189 T CA -0.404 61.635 62.100 -0.102 0.000 0.996 189 T CB 0.327 69.221 68.868 0.043 0.000 0.927 189 T HN 0.058 nan 8.240 nan 0.000 0.456 190 Y N 2.199 122.520 120.300 0.035 0.000 2.341 190 Y HA 0.627 5.177 4.550 -0.001 0.000 0.338 190 Y C -0.144 175.721 175.900 -0.058 0.000 0.965 190 Y CA -1.254 56.798 58.100 -0.080 0.000 1.108 190 Y CB 0.876 39.237 38.460 -0.164 0.000 1.180 190 Y HN 0.457 nan 8.280 nan 0.000 0.458 191 I N 2.501 123.105 120.570 0.057 0.000 2.404 191 I HA 0.754 4.924 4.170 -0.001 0.000 0.293 191 I C 0.199 176.314 176.117 -0.003 0.000 0.992 191 I CA -0.250 61.055 61.300 0.009 0.000 1.149 191 I CB 2.049 40.023 38.000 -0.044 0.000 1.315 191 I HN 0.775 nan 8.210 nan 0.000 0.446 192 G N 4.994 113.776 108.800 -0.029 0.000 2.739 192 G HA2 0.586 4.546 3.960 -0.001 0.000 0.292 192 G HA3 0.586 4.546 3.960 -0.001 0.000 0.292 192 G C -1.663 173.121 174.900 -0.194 0.000 1.444 192 G CA -0.414 44.633 45.100 -0.089 0.000 1.144 192 G HN 0.310 nan 8.290 nan 0.000 0.550 193 V N 3.573 123.287 119.914 -0.333 0.000 2.394 193 V HA 0.609 4.729 4.120 -0.001 0.000 0.282 193 V C -0.427 175.001 176.094 -1.110 0.000 1.031 193 V CA -0.453 61.511 62.300 -0.560 0.000 0.881 193 V CB 1.257 32.760 31.823 -0.533 0.000 0.982 193 V HN 0.966 nan 8.190 nan 0.000 0.451 194 D N 2.940 122.787 120.400 -0.921 0.000 2.837 194 D HA 0.820 5.459 4.640 -0.001 0.000 0.294 194 D C -0.015 176.114 176.300 -0.284 0.000 1.158 194 D CA -0.077 53.285 54.000 -1.065 0.000 1.073 194 D CB 1.770 42.246 40.800 -0.540 0.000 1.419 194 D HN 1.091 nan 8.370 nan 0.000 0.584 195 G N -0.892 108.006 108.800 0.163 0.000 2.440 195 G HA2 0.182 4.142 3.960 -0.001 0.000 0.684 195 G HA3 0.182 4.142 3.960 -0.001 0.000 0.684 195 G C -2.993 172.135 174.900 0.379 0.000 1.309 195 G CA -0.552 44.688 45.100 0.232 0.000 0.931 195 G HN 0.636 nan 8.290 nan 0.000 0.612 196 P HA 0.212 nan 4.420 nan 0.000 0.270 196 P C 0.754 178.154 177.300 0.166 0.000 1.223 196 P CA 0.088 63.285 63.100 0.162 0.000 0.785 196 P CB 0.808 32.568 31.700 0.099 0.000 0.923 197 E N 0.865 121.104 120.200 0.066 0.000 2.110 197 E HA -0.203 4.147 4.350 -0.001 0.000 0.193 197 E C 1.380 178.008 176.600 0.046 0.000 0.988 197 E CA 1.679 58.086 56.400 0.012 0.000 0.804 197 E CB -0.290 29.374 29.700 -0.059 0.000 0.745 197 E HN 0.661 nan 8.360 nan 0.000 0.458 198 N N -0.559 118.168 118.700 0.045 0.000 2.336 198 N HA -0.045 4.695 4.740 -0.001 0.000 0.189 198 N C 0.611 176.150 175.510 0.048 0.000 1.113 198 N CA 0.129 53.199 53.050 0.034 0.000 0.858 198 N CB 0.419 38.919 38.487 0.021 0.000 0.970 198 N HN -0.111 nan 8.380 nan 0.000 0.471 199 N N 0.231 118.980 118.700 0.082 0.000 2.542 199 N HA 0.157 4.896 4.740 -0.001 0.000 0.253 199 N C -0.934 174.654 175.510 0.131 0.000 1.461 199 N CA -0.149 52.957 53.050 0.093 0.000 1.115 199 N CB 0.367 38.899 38.487 0.076 0.000 1.439 199 N HN 0.354 nan 8.380 nan 0.000 0.533 200 A N 0.439 123.364 122.820 0.175 0.000 2.482 200 A HA 0.438 4.757 4.320 -0.001 0.000 0.249 200 A C -0.120 177.519 177.584 0.092 0.000 1.114 200 A CA 0.225 52.386 52.037 0.207 0.000 0.797 200 A CB 0.237 19.471 19.000 0.391 0.000 1.067 200 A HN 0.481 nan 8.150 nan 0.000 0.514 201 L N 0.069 121.285 121.223 -0.013 0.000 2.528 201 L HA 0.553 4.892 4.340 -0.001 0.000 0.267 201 L C -0.898 175.893 176.870 -0.133 0.000 0.961 201 L CA -0.313 54.484 54.840 -0.073 0.000 0.866 201 L CB 1.615 43.629 42.059 -0.076 0.000 1.248 201 L HN 0.743 nan 8.230 nan 0.000 0.404 202 L N 5.100 126.278 121.223 -0.075 0.000 2.349 202 L HA 0.498 4.838 4.340 -0.001 0.000 0.275 202 L C -0.735 176.101 176.870 -0.056 0.000 1.115 202 L CA 0.116 54.915 54.840 -0.069 0.000 0.820 202 L CB 0.328 42.391 42.059 0.007 0.000 1.135 202 L HN 0.655 nan 8.230 nan 0.000 0.445 203 K N 6.124 126.495 120.400 -0.050 0.000 2.375 203 K HA 0.618 4.938 4.320 -0.001 0.000 0.249 203 K C -1.377 175.250 176.600 0.045 0.000 0.942 203 K CA -0.681 55.612 56.287 0.009 0.000 0.806 203 K CB 2.520 35.038 32.500 0.030 0.000 1.227 203 K HN 0.487 nan 8.250 nan 0.000 0.430 204 I N 1.793 122.412 120.570 0.082 0.000 2.498 204 I HA 0.332 4.502 4.170 -0.001 0.000 0.290 204 I C -0.755 175.430 176.117 0.114 0.000 1.032 204 I CA -0.702 60.646 61.300 0.079 0.000 1.073 204 I CB 2.046 40.068 38.000 0.036 0.000 1.251 204 I HN 0.405 nan 8.210 nan 0.000 0.426 205 K N 5.453 125.920 120.400 0.112 0.000 2.426 205 K HA 0.386 4.705 4.320 -0.001 0.000 0.254 205 K C -1.927 174.810 176.600 0.229 0.000 0.936 205 K CA -0.645 55.669 56.287 0.044 0.000 0.801 205 K CB 1.661 34.075 32.500 -0.142 0.000 1.139 205 K HN 0.499 nan 8.250 nan 0.000 0.424 206 Y N 4.504 124.824 120.300 0.033 0.000 2.369 206 Y HA 0.325 4.874 4.550 -0.001 0.000 0.337 206 Y C 0.739 176.700 175.900 0.101 0.000 0.961 206 Y CA 0.805 58.931 58.100 0.044 0.000 1.186 206 Y CB 0.980 39.450 38.460 0.016 0.000 1.139 206 Y HN 1.017 nan 8.280 nan 0.000 0.494 207 G N 4.958 113.750 108.800 -0.012 0.000 2.686 207 G HA2 -0.372 3.587 3.960 -0.001 0.000 0.329 207 G HA3 -0.372 3.587 3.960 -0.001 0.000 0.329 207 G C 0.998 176.005 174.900 0.178 0.000 1.187 207 G CA 0.925 46.094 45.100 0.116 0.000 0.965 207 G HN 0.524 nan 8.290 nan 0.000 0.549 208 E N 1.524 121.766 120.200 0.070 0.000 2.364 208 E HA 0.447 4.797 4.350 -0.001 0.000 0.196 208 E C 1.495 178.071 176.600 -0.040 0.000 0.990 208 E CA 0.786 57.199 56.400 0.020 0.000 0.886 208 E CB 0.216 29.942 29.700 0.043 0.000 0.866 208 E HN 0.877 nan 8.360 nan 0.000 0.493 209 A N 0.899 123.726 122.820 0.012 0.000 2.331 209 A HA 0.390 4.710 4.320 -0.001 0.000 0.283 209 A C -0.885 176.669 177.584 -0.050 0.000 1.142 209 A CA -0.360 51.704 52.037 0.045 0.000 0.812 209 A CB -0.048 19.028 19.000 0.126 0.000 1.074 209 A HN 0.001 nan 8.150 nan 0.000 0.497 210 Y N 1.703 122.071 120.300 0.113 0.000 2.393 210 Y HA 0.263 4.813 4.550 -0.001 0.000 0.338 210 Y C 1.711 177.659 175.900 0.080 0.000 1.029 210 Y CA 0.749 58.906 58.100 0.095 0.000 1.239 210 Y CB 1.024 39.524 38.460 0.066 0.000 1.170 210 Y HN 0.804 nan 8.280 nan 0.000 0.515 211 T N -2.418 112.241 114.554 0.175 0.000 2.964 211 T HA 0.224 4.574 4.350 -0.001 0.000 0.249 211 T C 0.010 174.752 174.700 0.071 0.000 1.000 211 T CA 0.156 62.319 62.100 0.105 0.000 0.992 211 T CB 0.558 69.463 68.868 0.061 0.000 1.087 211 T HN 0.469 nan 8.240 nan 0.000 0.489 212 D N 0.376 120.820 120.400 0.074 0.000 2.671 212 D HA 0.493 5.133 4.640 -0.001 0.000 0.273 212 D C -1.414 174.910 176.300 0.040 0.000 1.264 212 D CA -0.040 53.988 54.000 0.046 0.000 0.788 212 D CB 2.170 42.983 40.800 0.022 0.000 1.324 212 D HN 0.368 nan 8.370 nan 0.000 0.424 213 T N -1.846 112.717 114.554 0.015 0.000 2.843 213 T HA 0.668 5.018 4.350 -0.001 0.000 0.302 213 T C -1.631 173.065 174.700 -0.006 0.000 1.232 213 T CA -0.658 61.422 62.100 -0.034 0.000 1.009 213 T CB 1.581 70.364 68.868 -0.142 0.000 1.254 213 T HN 0.331 nan 8.240 nan 0.000 0.504 214 Y N 0.807 120.993 120.300 -0.190 0.000 2.457 214 Y HA 0.527 5.076 4.550 -0.001 0.000 0.343 214 Y C -0.295 175.501 175.900 -0.174 0.000 0.994 214 Y CA -0.804 57.224 58.100 -0.120 0.000 1.031 214 Y CB 1.654 40.096 38.460 -0.029 0.000 1.246 214 Y HN 0.824 nan 8.280 nan 0.000 0.449 215 H N 2.207 121.116 119.070 -0.269 0.000 2.482 215 H HA 0.197 4.753 4.556 -0.001 0.000 0.344 215 H C -0.182 175.159 175.328 0.022 0.000 1.151 215 H CA -0.384 55.603 56.048 -0.102 0.000 1.300 215 H CB 2.031 31.712 29.762 -0.135 0.000 1.494 215 H HN 0.606 nan 8.280 nan 0.000 0.542 216 S N 1.401 117.215 115.700 0.190 0.000 2.552 216 S HA -0.062 4.407 4.470 -0.001 0.000 0.289 216 S C 0.545 175.229 174.600 0.140 0.000 1.304 216 S CA 0.013 58.284 58.200 0.119 0.000 1.063 216 S CB -0.143 63.100 63.200 0.072 0.000 0.848 216 S HN 0.655 nan 8.310 nan 0.000 0.499 217 Y N 2.225 122.591 120.300 0.109 0.000 2.423 217 Y HA 0.653 5.203 4.550 -0.000 0.000 0.257 217 Y C 1.153 177.097 175.900 0.074 0.000 1.087 217 Y CA 0.033 58.185 58.100 0.088 0.000 1.258 217 Y CB -0.196 38.349 38.460 0.142 0.000 1.237 217 Y HN 0.591 nan 8.280 nan 0.000 0.517 218 A N 0.512 123.143 122.820 -0.315 0.000 2.503 218 A HA 0.256 4.575 4.320 -0.001 0.000 0.263 218 A C 0.336 177.865 177.584 -0.092 0.000 1.258 218 A CA -0.145 51.811 52.037 -0.135 0.000 0.936 218 A CB -1.037 17.858 19.000 -0.175 0.000 1.070 218 A HN 0.506 nan 8.150 nan 0.000 0.522 219 N N 0.687 119.343 118.700 -0.073 0.000 2.701 219 N HA -0.204 4.535 4.740 -0.001 0.000 0.252 219 N C -0.379 175.115 175.510 -0.026 0.000 1.002 219 N CA 1.091 54.125 53.050 -0.026 0.000 0.758 219 N CB -0.881 37.606 38.487 -0.000 0.000 0.937 219 N HN 0.471 nan 8.380 nan 0.000 0.538 220 N N 0.756 119.425 118.700 -0.051 0.000 2.710 220 N HA 0.291 5.031 4.740 -0.001 0.000 0.244 220 N C -0.959 174.533 175.510 -0.029 0.000 1.321 220 N CA -0.482 52.548 53.050 -0.034 0.000 0.758 220 N CB 0.164 38.631 38.487 -0.033 0.000 1.284 220 N HN 0.271 nan 8.380 nan 0.000 0.530 221 I N 0.967 121.546 120.570 0.014 0.000 7.322 221 I HA -0.317 3.853 4.170 -0.001 0.000 0.126 221 I C -0.234 175.957 176.117 0.124 0.000 1.835 221 I CA -0.031 61.313 61.300 0.072 0.000 2.047 221 I CB -0.618 37.370 38.000 -0.020 0.000 3.627 221 I HN 0.363 nan 8.210 nan 0.000 0.172 222 L N 5.711 127.031 121.223 0.162 0.000 2.584 222 L HA 0.282 4.621 4.340 -0.001 0.000 0.272 222 L C 0.673 177.668 176.870 0.208 0.000 1.195 222 L CA 1.064 55.971 54.840 0.112 0.000 0.920 222 L CB 0.271 42.388 42.059 0.098 0.000 1.173 222 L HN 0.336 nan 8.230 nan 0.000 0.489 223 R N 2.584 123.164 120.500 0.133 0.000 2.854 223 R HA 0.695 5.035 4.340 -0.001 0.000 0.271 223 R C -0.396 175.936 176.300 0.052 0.000 0.994 223 R CA -0.445 55.744 56.100 0.149 0.000 0.945 223 R CB 2.072 32.451 30.300 0.132 0.000 1.194 223 R HN 0.744 nan 8.270 nan 0.000 0.476 224 T N -1.020 113.553 114.554 0.032 0.000 2.676 224 T HA 0.157 4.507 4.350 -0.001 0.000 0.269 224 T C 0.653 175.322 174.700 -0.051 0.000 0.952 224 T CA -0.388 61.687 62.100 -0.042 0.000 1.040 224 T CB 1.359 70.179 68.868 -0.080 0.000 1.352 224 T HN 0.574 nan 8.240 nan 0.000 0.554 225 Q N -0.254 119.476 119.800 -0.116 0.000 2.181 225 Q HA -0.080 4.260 4.340 -0.001 0.000 0.205 225 Q C 0.165 176.091 176.000 -0.124 0.000 0.980 225 Q CA 1.500 57.226 55.803 -0.130 0.000 0.862 225 Q CB -0.054 28.581 28.738 -0.172 0.000 0.905 225 Q HN 0.670 nan 8.270 nan 0.000 0.429 226 E N -1.038 119.064 120.200 -0.163 0.000 3.286 226 E HA -0.177 4.173 4.350 -0.001 0.000 0.292 226 E C -1.034 175.269 176.600 -0.495 0.000 0.928 226 E CA 1.013 57.328 56.400 -0.142 0.000 0.982 226 E CB -1.332 28.459 29.700 0.151 0.000 1.500 226 E HN 0.478 nan 8.360 nan 0.000 0.441 227 S N -2.788 112.440 115.700 -0.787 0.000 2.688 227 S HA 0.814 5.284 4.470 -0.001 0.000 0.275 227 S C -0.079 174.042 174.600 -0.800 0.000 1.175 227 S CA -0.860 56.743 58.200 -0.995 0.000 0.818 227 S CB 1.313 64.382 63.200 -0.218 0.000 1.157 227 S HN 0.662 nan 8.310 nan 0.000 0.482 228 A N 0.621 123.247 122.820 -0.324 0.000 2.567 228 A HA 0.415 4.735 4.320 -0.001 0.000 0.240 228 A C 1.015 178.568 177.584 -0.053 0.000 1.053 228 A CA 0.023 52.042 52.037 -0.029 0.000 0.755 228 A CB -1.605 17.517 19.000 0.203 0.000 0.978 228 A HN 1.560 nan 8.150 nan 0.000 0.507 229 c N 1.981 120.556 118.600 -0.041 0.000 2.641 229 c HA 0.599 5.169 4.570 -0.001 0.000 0.318 229 c C 0.305 174.404 174.090 0.014 0.000 1.490 229 c CA -1.297 55.019 56.329 -0.022 0.000 2.260 229 c CB 0.010 42.501 42.510 -0.033 0.000 2.103 229 c HN 0.801 nan 8.230 nan 0.000 0.641 230 N N -0.397 118.309 118.700 0.010 0.000 2.500 230 N HA 0.388 5.128 4.740 -0.001 0.000 0.291 230 N C -1.641 173.989 175.510 0.199 0.000 1.092 230 N CA -0.163 52.897 53.050 0.017 0.000 0.890 230 N CB 1.737 39.957 38.487 -0.445 0.000 1.466 230 N HN 0.753 nan 8.380 nan 0.000 0.507 231 c N 2.442 121.219 118.600 0.295 0.000 2.355 231 c HA 0.670 5.240 4.570 -0.001 0.000 0.332 231 c C 0.570 174.776 174.090 0.192 0.000 1.255 231 c CA -0.834 55.611 56.329 0.193 0.000 1.792 231 c CB -0.087 42.431 42.510 0.013 0.000 2.300 231 c HN 0.693 nan 8.230 nan 0.000 0.515 232 I N 1.885 122.492 120.570 0.061 0.000 2.534 232 I HA 0.578 4.748 4.170 -0.001 0.000 0.288 232 I C 0.793 176.651 176.117 -0.431 0.000 1.077 232 I CA 0.495 61.644 61.300 -0.252 0.000 1.051 232 I CB 1.318 39.234 38.000 -0.140 0.000 1.234 232 I HN 0.974 nan 8.210 nan 0.000 0.425 233 G N 4.761 113.025 108.800 -0.894 0.000 2.321 233 G HA2 -0.148 3.812 3.960 -0.001 0.000 0.287 233 G HA3 -0.148 3.812 3.960 -0.001 0.000 0.287 233 G C 1.028 175.296 174.900 -1.052 0.000 1.018 233 G CA 0.537 45.191 45.100 -0.744 0.000 0.855 233 G HN 2.043 nan 8.290 nan 0.000 0.507 234 G N -1.520 106.634 108.800 -1.077 0.000 2.159 234 G HA2 -0.289 3.670 3.960 -0.001 0.000 0.256 234 G HA3 -0.289 3.670 3.960 -0.001 0.000 0.256 234 G C 0.087 174.454 174.900 -0.888 0.000 0.977 234 G CA 0.389 44.513 45.100 -1.627 0.000 0.652 234 G HN 1.092 nan 8.290 nan 0.000 0.531 235 N N 0.538 118.901 118.700 -0.561 0.000 2.501 235 N HA 0.414 5.153 4.740 -0.001 0.000 0.245 235 N C 0.018 175.323 175.510 -0.340 0.000 0.974 235 N CA -0.021 52.759 53.050 -0.450 0.000 0.941 235 N CB 1.068 39.317 38.487 -0.396 0.000 1.122 235 N HN 0.231 nan 8.380 nan 0.000 0.507 236 c N 2.586 120.988 118.600 -0.329 0.000 2.514 236 c HA 0.349 4.919 4.570 -0.001 0.000 0.392 236 c C 0.187 174.096 174.090 -0.302 0.000 1.294 236 c CA -0.585 55.633 56.329 -0.184 0.000 1.957 236 c CB -1.437 40.997 42.510 -0.127 0.000 2.541 236 c HN 0.521 nan 8.230 nan 0.000 0.569 237 Y N 2.555 122.820 120.300 -0.059 0.000 2.341 237 Y HA 0.644 5.194 4.550 -0.001 0.000 0.337 237 Y C -0.011 175.906 175.900 0.028 0.000 1.014 237 Y CA -0.643 57.441 58.100 -0.027 0.000 1.111 237 Y CB 1.132 39.550 38.460 -0.070 0.000 1.194 237 Y HN 0.557 nan 8.280 nan 0.000 0.462 238 L N 5.121 126.460 121.223 0.193 0.000 2.438 238 L HA 0.505 4.844 4.340 -0.001 0.000 0.270 238 L C -0.954 175.844 176.870 -0.121 0.000 0.972 238 L CA -0.801 54.065 54.840 0.043 0.000 0.831 238 L CB 1.595 43.607 42.059 -0.078 0.000 1.273 238 L HN 0.688 nan 8.230 nan 0.000 0.405 239 M N 6.549 125.930 119.600 -0.365 0.000 2.200 239 M HA 0.403 4.882 4.480 -0.001 0.000 0.355 239 M C -0.905 175.144 176.300 -0.420 0.000 1.283 239 M CA -0.161 54.625 55.300 -0.858 0.000 1.124 239 M CB 0.450 32.563 32.600 -0.812 0.000 1.625 239 M HN 0.714 nan 8.290 nan 0.000 0.463 240 I N 1.386 121.733 120.570 -0.372 0.000 2.689 240 I HA 0.696 4.866 4.170 -0.001 0.000 0.299 240 I C -0.813 175.275 176.117 -0.049 0.000 1.059 240 I CA -0.562 60.648 61.300 -0.150 0.000 1.055 240 I CB 2.461 40.409 38.000 -0.087 0.000 1.243 240 I HN 0.551 nan 8.210 nan 0.000 0.425 241 T N 2.145 116.714 114.554 0.026 0.000 2.903 241 T HA 0.461 4.811 4.350 -0.001 0.000 0.299 241 T C -1.815 172.883 174.700 -0.003 0.000 1.093 241 T CA -0.251 61.885 62.100 0.061 0.000 1.002 241 T CB 1.711 70.565 68.868 -0.022 0.000 1.127 241 T HN 0.823 nan 8.240 nan 0.000 0.488 242 D N 0.304 120.640 120.400 -0.107 0.000 2.990 242 D HA 0.680 5.320 4.640 -0.001 0.000 0.227 242 D C -0.274 175.898 176.300 -0.213 0.000 1.249 242 D CA 0.492 54.299 54.000 -0.321 0.000 0.891 242 D CB 1.829 42.010 40.800 -1.032 0.000 1.647 242 D HN 1.034 nan 8.370 nan 0.000 0.530 243 G N 0.734 109.448 108.800 -0.144 0.000 2.368 243 G HA2 0.297 4.257 3.960 -0.001 0.000 0.302 243 G HA3 0.297 4.257 3.960 -0.001 0.000 0.302 243 G C -1.052 173.818 174.900 -0.050 0.000 1.329 243 G CA -0.281 44.767 45.100 -0.087 0.000 0.935 243 G HN 0.437 nan 8.290 nan 0.000 0.590 244 S N -0.632 115.063 115.700 -0.008 0.000 2.585 244 S HA 0.542 5.011 4.470 -0.001 0.000 0.273 244 S C 1.769 176.412 174.600 0.072 0.000 1.339 244 S CA 0.920 59.133 58.200 0.022 0.000 1.028 244 S CB 1.071 64.290 63.200 0.031 0.000 0.906 244 S HN 2.051 nan 8.310 nan 0.000 0.528 245 A N 3.120 125.980 122.820 0.066 0.000 2.121 245 A HA 0.097 4.417 4.320 -0.001 0.000 0.218 245 A C 1.531 179.151 177.584 0.060 0.000 1.154 245 A CA 1.308 53.410 52.037 0.108 0.000 0.679 245 A CB -0.278 18.749 19.000 0.044 0.000 0.795 245 A HN 0.780 nan 8.150 nan 0.000 0.458 246 S N -1.536 114.165 115.700 0.002 0.000 2.846 246 S HA 0.520 4.990 4.470 -0.001 0.000 0.249 246 S C 0.510 175.023 174.600 -0.145 0.000 1.028 246 S CA 0.025 58.159 58.200 -0.111 0.000 1.043 246 S CB 0.625 63.775 63.200 -0.083 0.000 0.990 246 S HN 0.838 nan 8.310 nan 0.000 0.564 247 G N 1.010 109.796 108.800 -0.024 0.000 2.772 247 G HA2 0.518 4.478 3.960 -0.001 0.000 0.284 247 G HA3 0.518 4.478 3.960 -0.001 0.000 0.284 247 G C -1.325 173.749 174.900 0.290 0.000 1.217 247 G CA -0.825 44.331 45.100 0.093 0.000 0.831 247 G HN 0.119 nan 8.290 nan 0.000 0.523 248 I N 1.691 122.420 120.570 0.265 0.000 2.662 248 I HA 0.241 4.410 4.170 -0.001 0.000 0.285 248 I C 0.159 176.311 176.117 0.059 0.000 1.161 248 I CA 0.504 61.937 61.300 0.221 0.000 1.415 248 I CB 0.476 38.562 38.000 0.144 0.000 1.385 248 I HN 0.139 nan 8.210 nan 0.000 0.552 249 S N 5.496 121.136 115.700 -0.101 0.000 2.112 249 S HA 0.129 4.599 4.470 -0.001 0.000 0.151 249 S C 0.184 174.711 174.600 -0.121 0.000 1.723 249 S CA -0.635 57.411 58.200 -0.257 0.000 1.263 249 S CB 0.045 62.821 63.200 -0.707 0.000 1.194 249 S HN 0.597 nan 8.310 nan 0.000 0.419 250 E N 2.264 122.489 120.200 0.041 0.000 2.383 250 E HA 0.086 4.436 4.350 -0.001 0.000 0.257 250 E C 0.654 177.361 176.600 0.178 0.000 1.079 250 E CA -0.282 56.187 56.400 0.115 0.000 0.934 250 E CB 0.189 29.979 29.700 0.150 0.000 0.978 250 E HN 0.728 nan 8.360 nan 0.000 0.462 251 C N 3.727 123.093 119.300 0.110 0.000 2.480 251 C HA 0.646 5.106 4.460 -0.001 0.000 0.358 251 C C 0.193 175.221 174.990 0.064 0.000 1.309 251 C CA -0.720 58.347 59.018 0.082 0.000 2.465 251 C CB 0.437 28.154 27.740 -0.039 0.000 2.379 251 C HN 0.865 nan 8.230 nan 0.000 0.642 252 R N -0.263 120.201 120.500 -0.059 0.000 2.774 252 R HA 0.660 5.000 4.340 -0.001 0.000 0.272 252 R C -1.776 174.352 176.300 -0.288 0.000 1.000 252 R CA -0.429 55.603 56.100 -0.113 0.000 0.906 252 R CB 1.702 31.874 30.300 -0.214 0.000 1.227 252 R HN 0.759 nan 8.270 nan 0.000 0.468 253 F N 1.890 121.736 119.950 -0.174 0.000 2.495 253 F HA 0.482 5.009 4.527 -0.001 0.000 0.327 253 F C -0.188 175.465 175.800 -0.246 0.000 1.103 253 F CA -0.654 57.255 58.000 -0.153 0.000 0.949 253 F CB 1.399 40.361 39.000 -0.064 0.000 1.142 253 F HN 0.038 nan 8.300 nan 0.000 0.457 254 L N 3.270 124.437 121.223 -0.093 0.000 2.322 254 L HA 0.482 4.821 4.340 -0.001 0.000 0.279 254 L C -0.318 176.461 176.870 -0.151 0.000 1.036 254 L CA -0.909 53.804 54.840 -0.210 0.000 0.807 254 L CB 1.799 43.674 42.059 -0.307 0.000 1.226 254 L HN 0.520 nan 8.230 nan 0.000 0.433 255 K N 4.049 124.301 120.400 -0.247 0.000 2.293 255 K HA 0.595 4.914 4.320 -0.001 0.000 0.267 255 K C -1.192 175.187 176.600 -0.367 0.000 1.010 255 K CA -0.424 55.586 56.287 -0.462 0.000 0.875 255 K CB 0.982 33.198 32.500 -0.473 0.000 1.106 255 K HN 0.506 nan 8.250 nan 0.000 0.450 256 I N 4.122 124.461 120.570 -0.386 0.000 2.406 256 I HA 0.401 4.571 4.170 -0.001 0.000 0.290 256 I C -0.345 175.578 176.117 -0.324 0.000 0.999 256 I CA -0.902 60.226 61.300 -0.286 0.000 1.124 256 I CB 1.939 39.809 38.000 -0.217 0.000 1.289 256 I HN 0.497 nan 8.210 nan 0.000 0.441 257 R N 5.022 125.340 120.500 -0.304 0.000 2.476 257 R HA 0.325 4.665 4.340 -0.001 0.000 0.305 257 R C -0.375 175.696 176.300 -0.383 0.000 0.965 257 R CA -0.359 55.535 56.100 -0.344 0.000 0.867 257 R CB 0.991 31.110 30.300 -0.302 0.000 1.176 257 R HN 0.680 nan 8.270 nan 0.000 0.447 258 E N 2.495 122.374 120.200 -0.534 0.000 2.440 258 E HA -0.259 4.090 4.350 -0.001 0.000 0.246 258 E C 0.458 176.408 176.600 -1.083 0.000 1.165 258 E CA 1.015 56.792 56.400 -1.039 0.000 0.726 258 E CB -1.015 28.411 29.700 -0.458 0.000 1.271 258 E HN 1.145 nan 8.360 nan 0.000 0.397 259 G N -0.354 108.005 108.800 -0.734 0.000 2.143 259 G HA2 -0.363 3.596 3.960 -0.001 0.000 0.249 259 G HA3 -0.363 3.596 3.960 -0.001 0.000 0.249 259 G C 0.090 174.882 174.900 -0.179 0.000 0.981 259 G CA 0.461 45.371 45.100 -0.317 0.000 0.665 259 G HN 0.268 nan 8.290 nan 0.000 0.528 260 R N -0.560 119.816 120.500 -0.207 0.000 2.599 260 R HA 0.597 4.937 4.340 -0.001 0.000 0.295 260 R C 0.194 176.418 176.300 -0.126 0.000 0.963 260 R CA -1.025 55.001 56.100 -0.123 0.000 0.883 260 R CB 1.529 31.770 30.300 -0.098 0.000 1.171 260 R HN 0.220 nan 8.270 nan 0.000 0.450 261 I N 4.718 125.242 120.570 -0.077 0.000 2.533 261 I HA 0.020 4.189 4.170 -0.001 0.000 0.284 261 I C 1.571 177.642 176.117 -0.075 0.000 1.109 261 I CA 0.411 61.662 61.300 -0.081 0.000 1.412 261 I CB 0.583 38.575 38.000 -0.014 0.000 1.396 261 I HN 0.700 nan 8.210 nan 0.000 0.543 262 I N 2.283 122.782 120.570 -0.117 0.000 4.288 262 I HA 0.409 4.579 4.170 -0.001 0.000 0.331 262 I C 0.365 176.431 176.117 -0.086 0.000 1.322 262 I CA -0.084 61.158 61.300 -0.097 0.000 1.149 262 I CB 0.295 38.221 38.000 -0.123 0.000 1.112 262 I HN 0.435 nan 8.210 nan 0.000 0.403 263 K N 1.793 122.127 120.400 -0.110 0.000 2.557 263 K HA 0.399 4.718 4.320 -0.001 0.000 0.261 263 K C -1.420 175.086 176.600 -0.157 0.000 0.932 263 K CA -0.434 55.791 56.287 -0.103 0.000 0.829 263 K CB 2.463 34.907 32.500 -0.093 0.000 1.358 263 K HN 0.083 nan 8.250 nan 0.000 0.430 264 E N 3.522 123.602 120.200 -0.199 0.000 2.146 264 E HA 0.330 4.680 4.350 -0.001 0.000 0.282 264 E C -0.684 175.521 176.600 -0.658 0.000 0.989 264 E CA -0.442 55.698 56.400 -0.434 0.000 0.799 264 E CB 1.447 30.875 29.700 -0.452 0.000 1.088 264 E HN 0.332 nan 8.360 nan 0.000 0.397 265 I N 3.872 124.119 120.570 -0.539 0.000 2.339 265 I HA 0.256 4.426 4.170 -0.001 0.000 0.290 265 I C -0.819 175.032 176.117 -0.443 0.000 0.994 265 I CA -0.745 60.330 61.300 -0.375 0.000 1.191 265 I CB 0.595 38.550 38.000 -0.075 0.000 1.343 265 I HN 0.379 nan 8.210 nan 0.000 0.458 266 F N 6.817 126.799 119.950 0.054 0.000 2.361 266 F HA 0.474 5.001 4.527 -0.001 0.000 0.364 266 F C -2.007 173.832 175.800 0.065 0.000 1.120 266 F CA -2.484 55.542 58.000 0.043 0.000 1.102 266 F CB 0.079 39.087 39.000 0.013 0.000 1.183 266 F HN 0.229 nan 8.300 nan 0.000 0.476 267 P HA 0.327 nan 4.420 nan 0.000 0.274 267 P C -0.150 177.236 177.300 0.143 0.000 1.256 267 P CA -0.377 62.831 63.100 0.180 0.000 0.795 267 P CB 0.841 32.671 31.700 0.216 0.000 1.038 268 T N -3.317 111.298 114.554 0.101 0.000 2.887 268 T HA 0.716 5.066 4.350 -0.001 0.000 0.292 268 T C 0.327 175.036 174.700 0.014 0.000 1.087 268 T CA -0.012 62.122 62.100 0.057 0.000 1.009 268 T CB 1.425 70.321 68.868 0.047 0.000 1.203 268 T HN 0.774 nan 8.240 nan 0.000 0.518 269 G N 1.108 109.892 108.800 -0.028 0.000 2.496 269 G HA2 -0.152 3.807 3.960 -0.001 0.000 0.243 269 G HA3 -0.152 3.807 3.960 -0.001 0.000 0.243 269 G C -0.315 174.541 174.900 -0.074 0.000 1.176 269 G CA -0.222 44.823 45.100 -0.092 0.000 0.940 269 G HN 0.901 nan 8.290 nan 0.000 0.573 270 R N 1.440 121.876 120.500 -0.107 0.000 2.441 270 R HA 0.333 4.672 4.340 -0.001 0.000 0.300 270 R C 1.309 177.608 176.300 -0.001 0.000 1.284 270 R CA 0.802 56.860 56.100 -0.069 0.000 1.069 270 R CB -0.290 29.951 30.300 -0.097 0.000 1.087 270 R HN 1.289 nan 8.270 nan 0.000 0.519 271 V N 1.496 121.420 119.914 0.017 0.000 3.276 271 V HA 0.177 4.296 4.120 -0.001 0.000 0.319 271 V C 1.855 177.992 176.094 0.073 0.000 1.427 271 V CA -0.238 62.098 62.300 0.060 0.000 1.102 271 V CB 0.171 32.033 31.823 0.066 0.000 1.020 271 V HN 0.466 nan 8.190 nan 0.000 0.456 272 K N 1.257 121.689 120.400 0.054 0.000 2.020 272 K HA -0.193 4.126 4.320 -0.001 0.000 0.212 272 K C 0.662 177.401 176.600 0.232 0.000 1.050 272 K CA 2.216 58.544 56.287 0.067 0.000 0.929 272 K CB -0.111 32.346 32.500 -0.072 0.000 0.714 272 K HN 0.805 nan 8.250 nan 0.000 0.443 273 H N -1.300 117.858 119.070 0.147 0.000 3.154 273 H HA 0.227 4.783 4.556 -0.001 0.000 0.330 273 H C -1.908 173.490 175.328 0.116 0.000 1.033 273 H CA -0.664 55.485 56.048 0.168 0.000 1.393 273 H CB 1.738 31.657 29.762 0.263 0.000 1.951 273 H HN 0.022 nan 8.280 nan 0.000 0.466 274 T N 4.796 119.438 114.554 0.147 0.000 3.071 274 T HA 0.324 4.674 4.350 -0.001 0.000 0.311 274 T C -1.317 173.413 174.700 0.050 0.000 1.042 274 T CA -0.950 61.240 62.100 0.151 0.000 1.028 274 T CB 1.673 70.605 68.868 0.107 0.000 1.068 274 T HN 0.723 nan 8.240 nan 0.000 0.451 275 E N 1.204 121.459 120.200 0.092 0.000 2.412 275 E HA 0.526 4.875 4.350 -0.001 0.000 0.279 275 E C -1.152 175.463 176.600 0.025 0.000 0.984 275 E CA -1.159 55.264 56.400 0.038 0.000 0.788 275 E CB 1.350 31.090 29.700 0.067 0.000 1.277 275 E HN 0.568 nan 8.360 nan 0.000 0.455 276 E N -0.174 120.022 120.200 -0.007 0.000 2.320 276 E HA -0.189 4.160 4.350 -0.001 0.000 0.234 276 E C -0.764 175.822 176.600 -0.024 0.000 1.183 276 E CA 0.514 56.896 56.400 -0.030 0.000 0.713 276 E CB -2.158 27.501 29.700 -0.069 0.000 1.226 276 E HN 0.505 nan 8.360 nan 0.000 0.382 277 c N 1.145 119.732 118.600 -0.021 0.000 2.633 277 c HA 0.103 4.673 4.570 -0.001 0.000 0.415 277 c C 1.310 175.429 174.090 0.048 0.000 1.393 277 c CA 0.058 56.400 56.329 0.021 0.000 1.700 277 c CB -0.138 42.393 42.510 0.035 0.000 2.541 277 c HN 0.285 nan 8.230 nan 0.000 0.603 278 T N 3.975 118.594 114.554 0.109 0.000 2.811 278 T HA 0.285 4.635 4.350 -0.001 0.000 0.309 278 T C 0.008 174.842 174.700 0.223 0.000 1.005 278 T CA -0.214 61.988 62.100 0.169 0.000 0.955 278 T CB -0.063 68.952 68.868 0.245 0.000 0.970 278 T HN 0.781 nan 8.240 nan 0.000 0.496 279 c N 2.919 121.595 118.600 0.126 0.000 2.365 279 c HA 0.986 5.555 4.570 -0.001 0.000 0.349 279 c C 1.119 175.205 174.090 -0.006 0.000 1.191 279 c CA -0.537 55.845 56.329 0.088 0.000 2.114 279 c CB 0.811 43.355 42.510 0.057 0.000 2.367 279 c HN 1.056 nan 8.230 nan 0.000 0.530 280 G N 0.261 109.047 108.800 -0.023 0.000 2.684 280 G HA2 0.652 4.611 3.960 -0.001 0.000 0.290 280 G HA3 0.652 4.611 3.960 -0.001 0.000 0.290 280 G C -1.580 173.243 174.900 -0.127 0.000 1.425 280 G CA -0.452 44.635 45.100 -0.022 0.000 0.822 280 G HN 0.434 nan 8.290 nan 0.000 0.482 281 F N 1.476 121.405 119.950 -0.035 0.000 2.444 281 F HA 0.462 4.989 4.527 -0.000 0.000 0.360 281 F C 1.483 176.940 175.800 -0.572 0.000 1.106 281 F CA 0.112 57.986 58.000 -0.210 0.000 1.170 281 F CB 1.831 40.770 39.000 -0.102 0.000 1.113 281 F HN 0.560 nan 8.300 nan 0.000 0.521 282 A N 2.487 124.949 122.820 -0.598 0.000 2.067 282 A HA 0.223 4.542 4.320 -0.001 0.000 0.217 282 A C 0.939 178.414 177.584 -0.182 0.000 1.156 282 A CA 1.237 52.878 52.037 -0.659 0.000 0.683 282 A CB -0.239 18.525 19.000 -0.394 0.000 0.808 282 A HN 0.721 nan 8.150 nan 0.000 0.455 283 S N -3.206 112.464 115.700 -0.051 0.000 2.671 283 S HA 0.200 4.670 4.470 -0.001 0.000 0.270 283 S C 0.059 174.655 174.600 -0.008 0.000 1.166 283 S CA -0.135 58.052 58.200 -0.020 0.000 0.868 283 S CB -0.157 63.027 63.200 -0.027 0.000 1.190 283 S HN 0.012 nan 8.310 nan 0.000 0.494 284 N N 0.879 119.548 118.700 -0.052 0.000 2.381 284 N HA 0.016 4.756 4.740 -0.001 0.000 0.182 284 N C 1.675 177.173 175.510 -0.021 0.000 1.025 284 N CA 1.659 54.663 53.050 -0.076 0.000 0.888 284 N CB -0.501 37.953 38.487 -0.055 0.000 0.965 284 N HN 0.796 nan 8.380 nan 0.000 0.438 285 K N -0.201 120.194 120.400 -0.009 0.000 2.334 285 K HA 0.151 4.470 4.320 -0.001 0.000 0.195 285 K C 0.709 177.291 176.600 -0.029 0.000 1.045 285 K CA 0.606 56.884 56.287 -0.015 0.000 1.004 285 K CB 0.033 32.520 32.500 -0.022 0.000 0.837 285 K HN 0.108 nan 8.250 nan 0.000 0.510 286 T N 0.763 115.312 114.554 -0.009 0.000 2.881 286 T HA 0.556 4.906 4.350 -0.001 0.000 0.291 286 T C -0.661 173.997 174.700 -0.070 0.000 0.990 286 T CA -0.400 61.661 62.100 -0.064 0.000 0.976 286 T CB 1.220 70.047 68.868 -0.069 0.000 0.970 286 T HN 0.272 nan 8.240 nan 0.000 0.438 287 I N 3.015 123.459 120.570 -0.210 0.000 2.365 287 I HA 0.331 4.500 4.170 -0.001 0.000 0.291 287 I C 0.451 176.450 176.117 -0.198 0.000 1.004 287 I CA -0.389 60.719 61.300 -0.320 0.000 1.311 287 I CB 1.023 38.708 38.000 -0.525 0.000 1.401 287 I HN 0.544 nan 8.210 nan 0.000 0.491 288 E N 5.116 125.287 120.200 -0.048 0.000 2.238 288 E HA 0.547 4.897 4.350 -0.001 0.000 0.267 288 E C -1.540 175.100 176.600 0.066 0.000 0.887 288 E CA -0.722 55.680 56.400 0.002 0.000 0.769 288 E CB 2.236 32.098 29.700 0.270 0.000 1.187 288 E HN 0.498 nan 8.360 nan 0.000 0.416 289 c N 1.792 120.227 118.600 -0.276 0.000 2.547 289 c HA 0.766 5.336 4.570 -0.001 0.000 0.313 289 c C -0.159 173.665 174.090 -0.442 0.000 1.191 289 c CA -0.756 55.505 56.329 -0.114 0.000 1.474 289 c CB 0.978 43.523 42.510 0.057 0.000 2.081 289 c HN 0.801 nan 8.230 nan 0.000 0.476 290 A N 1.855 124.534 122.820 -0.236 0.000 2.256 290 A HA 0.737 5.057 4.320 -0.001 0.000 0.317 290 A C -0.117 177.468 177.584 0.001 0.000 1.318 290 A CA -0.198 51.724 52.037 -0.190 0.000 0.894 290 A CB -0.036 18.832 19.000 -0.219 0.000 1.165 290 A HN 1.000 nan 8.150 nan 0.000 0.525 291 c N 0.857 119.472 118.600 0.026 0.000 2.656 291 c HA 0.805 5.374 4.570 -0.001 0.000 0.404 291 c C 0.492 174.612 174.090 0.050 0.000 1.423 291 c CA -0.875 55.481 56.329 0.045 0.000 1.784 291 c CB 1.146 43.693 42.510 0.062 0.000 2.093 291 c HN 0.915 nan 8.230 nan 0.000 0.492 292 R N 1.065 121.599 120.500 0.057 0.000 2.387 292 R HA 0.385 4.724 4.340 -0.001 0.000 0.314 292 R C -1.575 174.793 176.300 0.114 0.000 0.958 292 R CA -0.089 56.043 56.100 0.052 0.000 0.846 292 R CB 0.802 31.117 30.300 0.026 0.000 1.147 292 R HN 0.828 nan 8.270 nan 0.000 0.447 293 D N 2.835 123.261 120.400 0.042 0.000 2.280 293 D HA 0.084 4.723 4.640 -0.001 0.000 0.236 293 D C -0.110 176.031 176.300 -0.264 0.000 1.082 293 D CA -0.236 53.723 54.000 -0.068 0.000 0.834 293 D CB 1.512 42.299 40.800 -0.022 0.000 1.100 293 D HN 0.571 nan 8.370 nan 0.000 0.486 294 N N 1.399 119.755 118.700 -0.573 0.000 2.336 294 N HA 0.051 4.791 4.740 -0.001 0.000 0.189 294 N C 0.527 175.757 175.510 -0.465 0.000 1.113 294 N CA 0.288 53.110 53.050 -0.379 0.000 0.858 294 N CB 0.549 38.955 38.487 -0.135 0.000 0.970 294 N HN 0.153 nan 8.380 nan 0.000 0.471 295 S N -1.521 113.757 115.700 -0.703 0.000 2.807 295 S HA 0.188 4.658 4.470 -0.001 0.000 0.247 295 S C 0.603 174.852 174.600 -0.585 0.000 1.078 295 S CA 0.026 57.766 58.200 -0.767 0.000 0.867 295 S CB 0.077 62.458 63.200 -1.365 0.000 0.797 295 S HN 0.266 nan 8.310 nan 0.000 0.515 296 Y N 1.250 121.444 120.300 -0.177 0.000 2.581 296 Y HA 0.455 5.005 4.550 -0.001 0.000 0.271 296 Y C 1.105 176.936 175.900 -0.114 0.000 1.100 296 Y CA 0.134 58.166 58.100 -0.113 0.000 1.281 296 Y CB 0.318 38.731 38.460 -0.079 0.000 1.237 296 Y HN 0.179 nan 8.280 nan 0.000 0.514 297 T N -1.125 113.437 114.554 0.014 0.000 2.883 297 T HA 0.666 5.016 4.350 -0.001 0.000 0.301 297 T C 0.004 174.647 174.700 -0.095 0.000 1.158 297 T CA -0.139 61.928 62.100 -0.056 0.000 1.007 297 T CB 1.568 70.407 68.868 -0.050 0.000 1.186 297 T HN 0.020 nan 8.240 nan 0.000 0.499 298 A N 2.336 125.066 122.820 -0.150 0.000 2.345 298 A HA 0.382 4.702 4.320 -0.001 0.000 0.225 298 A C 0.651 178.167 177.584 -0.114 0.000 1.243 298 A CA 0.017 51.976 52.037 -0.130 0.000 0.875 298 A CB -0.213 18.707 19.000 -0.134 0.000 0.929 298 A HN 0.672 nan 8.150 nan 0.000 0.502 299 K N 0.982 121.300 120.400 -0.137 0.000 2.218 299 K HA 0.314 4.634 4.320 -0.001 0.000 0.276 299 K C -0.207 176.395 176.600 0.004 0.000 1.022 299 K CA -0.334 55.928 56.287 -0.041 0.000 0.946 299 K CB 0.814 33.286 32.500 -0.047 0.000 1.000 299 K HN 0.281 nan 8.250 nan 0.000 0.468 300 R N 3.041 123.561 120.500 0.034 0.000 2.347 300 R HA 0.141 4.481 4.340 -0.001 0.000 0.304 300 R C -2.322 174.049 176.300 0.119 0.000 1.072 300 R CA -1.909 54.228 56.100 0.062 0.000 0.980 300 R CB 0.260 30.595 30.300 0.058 0.000 0.986 300 R HN 0.348 nan 8.270 nan 0.000 0.448 301 P HA -0.082 nan 4.420 nan 0.000 0.265 301 P C -0.998 176.454 177.300 0.254 0.000 1.193 301 P CA 0.442 63.645 63.100 0.171 0.000 0.765 301 P CB 0.276 32.062 31.700 0.144 0.000 0.823 302 F N 4.394 124.468 119.950 0.207 0.000 2.445 302 F HA 0.338 4.865 4.527 -0.001 0.000 0.348 302 F C -0.675 175.377 175.800 0.419 0.000 1.125 302 F CA -0.811 57.342 58.000 0.254 0.000 0.983 302 F CB 0.953 40.106 39.000 0.254 0.000 1.198 302 F HN -0.035 nan 8.300 nan 0.000 0.436 303 V N 5.953 125.880 119.914 0.022 0.000 2.465 303 V HA 0.339 4.459 4.120 -0.001 0.000 0.279 303 V C -0.389 175.711 176.094 0.010 0.000 1.045 303 V CA -0.706 61.684 62.300 0.151 0.000 0.938 303 V CB 1.340 33.254 31.823 0.151 0.000 0.986 303 V HN 0.588 nan 8.190 nan 0.000 0.467 304 K N 5.002 125.510 120.400 0.181 0.000 2.483 304 K HA 0.572 4.892 4.320 -0.001 0.000 0.256 304 K C -1.171 175.400 176.600 -0.047 0.000 0.961 304 K CA -0.468 55.823 56.287 0.007 0.000 0.873 304 K CB 2.092 34.544 32.500 -0.080 0.000 1.107 304 K HN 0.536 nan 8.250 nan 0.000 0.432 305 L N 3.271 124.371 121.223 -0.204 0.000 2.287 305 L HA 0.325 4.665 4.340 -0.001 0.000 0.287 305 L C -0.566 176.149 176.870 -0.259 0.000 1.022 305 L CA -0.703 53.947 54.840 -0.317 0.000 0.814 305 L CB 1.034 42.726 42.059 -0.611 0.000 1.217 305 L HN 0.591 nan 8.230 nan 0.000 0.420 306 N N 3.750 122.338 118.700 -0.187 0.000 2.408 306 N HA 0.059 4.798 4.740 -0.001 0.000 0.257 306 N C 0.606 175.995 175.510 -0.201 0.000 1.064 306 N CA -0.233 52.730 53.050 -0.145 0.000 0.952 306 N CB 1.819 40.265 38.487 -0.068 0.000 1.093 306 N HN 0.554 nan 8.380 nan 0.000 0.490 307 V N 1.113 120.889 119.914 -0.229 0.000 3.573 307 V HA 0.145 4.265 4.120 -0.001 0.000 0.270 307 V C 1.296 177.361 176.094 -0.049 0.000 1.221 307 V CA 0.901 63.037 62.300 -0.273 0.000 1.163 307 V CB -0.428 31.186 31.823 -0.348 0.000 0.847 307 V HN 0.534 nan 8.190 nan 0.000 0.468 308 E N 1.595 121.775 120.200 -0.034 0.000 2.166 308 E HA -0.032 4.317 4.350 -0.001 0.000 0.192 308 E C 2.155 178.760 176.600 0.008 0.000 0.967 308 E CA 1.345 57.747 56.400 0.002 0.000 0.840 308 E CB 0.123 29.823 29.700 -0.001 0.000 0.795 308 E HN 0.837 nan 8.360 nan 0.000 0.470 309 T N -2.249 112.303 114.554 -0.004 0.000 3.040 309 T HA 0.039 4.389 4.350 -0.001 0.000 0.250 309 T C 0.036 174.741 174.700 0.009 0.000 1.058 309 T CA -0.105 61.998 62.100 0.006 0.000 0.988 309 T CB 0.212 69.083 68.868 0.006 0.000 0.993 309 T HN -0.140 nan 8.240 nan 0.000 0.519 310 D N 2.356 122.755 120.400 -0.003 0.000 2.705 310 D HA -0.113 4.527 4.640 -0.001 0.000 0.240 310 D C -0.183 176.109 176.300 -0.014 0.000 1.137 310 D CA 1.476 55.483 54.000 0.011 0.000 0.677 310 D CB -1.777 39.064 40.800 0.068 0.000 1.049 310 D HN 0.812 nan 8.370 nan 0.000 0.427 311 T N -2.788 111.742 114.554 -0.041 0.000 2.861 311 T HA 0.803 5.153 4.350 -0.001 0.000 0.287 311 T C -0.281 174.390 174.700 -0.048 0.000 1.003 311 T CA -0.493 61.597 62.100 -0.016 0.000 0.977 311 T CB 2.717 71.593 68.868 0.013 0.000 0.996 311 T HN 0.339 nan 8.240 nan 0.000 0.448 312 A N 2.063 124.876 122.820 -0.012 0.000 2.386 312 A HA 0.824 5.143 4.320 -0.001 0.000 0.311 312 A C -0.535 177.104 177.584 0.091 0.000 1.068 312 A CA -0.796 51.231 52.037 -0.017 0.000 0.743 312 A CB 1.573 20.526 19.000 -0.078 0.000 1.258 312 A HN 0.951 nan 8.150 nan 0.000 0.429 313 E N 1.271 121.573 120.200 0.170 0.000 2.312 313 E HA 0.743 5.093 4.350 -0.001 0.000 0.267 313 E C -1.661 175.129 176.600 0.317 0.000 0.894 313 E CA -0.574 55.961 56.400 0.225 0.000 0.773 313 E CB 1.725 31.620 29.700 0.325 0.000 1.241 313 E HN 0.608 nan 8.360 nan 0.000 0.432 314 I N 3.312 123.951 120.570 0.116 0.000 2.571 314 I HA 0.494 4.663 4.170 -0.001 0.000 0.289 314 I C -0.590 175.421 176.117 -0.177 0.000 1.115 314 I CA -0.828 60.551 61.300 0.133 0.000 1.045 314 I CB 1.599 39.684 38.000 0.143 0.000 1.238 314 I HN 0.309 nan 8.210 nan 0.000 0.424 315 R N 5.454 125.801 120.500 -0.255 0.000 2.774 315 R HA 0.624 4.964 4.340 -0.001 0.000 0.272 315 R C -0.960 175.313 176.300 -0.045 0.000 1.000 315 R CA -1.112 54.719 56.100 -0.448 0.000 0.906 315 R CB 2.268 31.834 30.300 -1.224 0.000 1.227 315 R HN 0.492 nan 8.270 nan 0.000 0.468 316 L N 1.775 122.977 121.223 -0.035 0.000 2.483 316 L HA 0.175 4.514 4.340 -0.001 0.000 0.275 316 L C 0.791 177.744 176.870 0.139 0.000 1.220 316 L CA 0.316 55.194 54.840 0.064 0.000 0.833 316 L CB 0.160 42.221 42.059 0.002 0.000 1.102 316 L HN 0.360 nan 8.230 nan 0.000 0.490 317 M N 1.754 121.436 119.600 0.136 0.000 2.184 317 M HA 0.022 4.501 4.480 -0.001 0.000 0.351 317 M C 0.844 177.163 176.300 0.031 0.000 1.395 317 M CA -0.099 55.238 55.300 0.062 0.000 1.117 317 M CB 0.934 33.526 32.600 -0.012 0.000 1.708 317 M HN 0.745 nan 8.290 nan 0.000 0.468 318 c N 2.664 121.271 118.600 0.012 0.000 2.481 318 c HA 0.003 4.573 4.570 -0.001 0.000 0.275 318 c C 1.606 175.702 174.090 0.010 0.000 1.419 318 c CA 0.413 56.754 56.329 0.020 0.000 1.773 318 c CB -0.578 41.942 42.510 0.016 0.000 1.862 318 c HN 0.890 nan 8.230 nan 0.000 0.530 319 T N 0.927 115.447 114.554 -0.057 0.000 2.906 319 T HA -0.013 4.336 4.350 -0.001 0.000 0.320 319 T C 1.157 175.765 174.700 -0.152 0.000 1.088 319 T CA 0.719 62.743 62.100 -0.126 0.000 1.120 319 T CB 0.550 69.281 68.868 -0.229 0.000 1.000 319 T HN 0.774 nan 8.240 nan 0.000 0.550 320 E N 1.406 121.444 120.200 -0.271 0.000 2.435 320 E HA 0.029 4.379 4.350 -0.001 0.000 0.195 320 E C 0.417 176.432 176.600 -0.976 0.000 1.029 320 E CA 0.290 56.369 56.400 -0.535 0.000 0.865 320 E CB -0.015 29.506 29.700 -0.297 0.000 0.833 320 E HN 0.459 nan 8.360 nan 0.000 0.510 321 T N 2.445 116.620 114.554 -0.631 0.000 3.688 321 T HA 0.104 4.453 4.350 -0.001 0.000 0.307 321 T C -0.950 173.434 174.700 -0.525 0.000 1.382 321 T CA -0.494 61.255 62.100 -0.585 0.000 1.136 321 T CB -0.682 67.902 68.868 -0.473 0.000 1.207 321 T HN 0.090 nan 8.240 nan 0.000 0.854 322 Y N 1.430 121.603 120.300 -0.212 0.000 2.620 322 Y HA 0.093 4.642 4.550 -0.001 0.000 0.330 322 Y C 1.238 177.010 175.900 -0.213 0.000 1.186 322 Y CA -1.101 56.889 58.100 -0.184 0.000 1.467 322 Y CB 0.011 38.398 38.460 -0.122 0.000 1.262 322 Y HN 0.444 nan 8.280 nan 0.000 0.550 323 L N 1.048 122.242 121.223 -0.048 0.000 2.590 323 L HA 0.125 4.464 4.340 -0.001 0.000 0.227 323 L C 0.673 177.523 176.870 -0.034 0.000 1.099 323 L CA 0.085 54.861 54.840 -0.108 0.000 0.872 323 L CB 0.089 42.068 42.059 -0.134 0.000 1.088 323 L HN 0.565 nan 8.230 nan 0.000 0.479 324 D N -0.002 120.393 120.400 -0.007 0.000 2.377 324 D HA 0.225 4.865 4.640 -0.001 0.000 0.245 324 D C -0.415 175.878 176.300 -0.013 0.000 1.196 324 D CA 0.418 54.413 54.000 -0.009 0.000 0.962 324 D CB 1.245 42.033 40.800 -0.020 0.000 1.127 324 D HN -0.197 nan 8.370 nan 0.000 0.471 325 T N 2.160 116.701 114.554 -0.022 0.000 3.011 325 T HA 0.426 4.776 4.350 -0.001 0.000 0.303 325 T C -2.536 172.135 174.700 -0.049 0.000 0.997 325 T CA -1.039 61.041 62.100 -0.033 0.000 1.007 325 T CB 2.035 70.880 68.868 -0.038 0.000 1.017 325 T HN 0.192 nan 8.240 nan 0.000 0.443 326 P HA 0.524 nan 4.420 nan 0.000 0.274 326 P C -0.571 176.708 177.300 -0.035 0.000 1.256 326 P CA -0.668 62.406 63.100 -0.044 0.000 0.795 326 P CB 0.638 32.309 31.700 -0.049 0.000 1.038 327 R N -1.037 119.452 120.500 -0.017 0.000 2.734 327 R HA 0.676 5.015 4.340 -0.001 0.000 0.271 327 R C -2.997 173.315 176.300 0.020 0.000 1.021 327 R CA -1.948 54.154 56.100 0.003 0.000 0.893 327 R CB 0.448 30.784 30.300 0.059 0.000 1.244 327 R HN 0.165 nan 8.270 nan 0.000 0.464 328 P HA 0.213 nan 4.420 nan 0.000 0.317 328 P C -0.919 176.452 177.300 0.117 0.000 1.307 328 P CA -0.384 62.748 63.100 0.054 0.000 0.749 328 P CB 0.228 31.941 31.700 0.022 0.000 1.377 329 D N -0.163 120.292 120.400 0.093 0.000 2.382 329 D HA 0.086 4.726 4.640 -0.001 0.000 0.240 329 D C -0.068 176.299 176.300 0.111 0.000 1.146 329 D CA 0.373 54.416 54.000 0.072 0.000 0.897 329 D CB -0.220 40.601 40.800 0.035 0.000 1.197 329 D HN 0.217 nan 8.370 nan 0.000 0.432 330 D N -0.073 120.293 120.400 -0.057 0.000 2.443 330 D HA 0.289 4.928 4.640 -0.001 0.000 0.239 330 D C 1.569 177.761 176.300 -0.181 0.000 1.136 330 D CA 0.566 54.375 54.000 -0.319 0.000 0.879 330 D CB 0.761 41.374 40.800 -0.310 0.000 1.195 330 D HN 0.588 nan 8.370 nan 0.000 0.443 331 G N 1.541 110.186 108.800 -0.259 0.000 2.196 331 G HA2 -0.364 3.595 3.960 -0.001 0.000 0.268 331 G HA3 -0.364 3.595 3.960 -0.001 0.000 0.268 331 G C 0.994 175.963 174.900 0.114 0.000 0.975 331 G CA 1.035 46.127 45.100 -0.013 0.000 0.648 331 G HN 0.602 nan 8.290 nan 0.000 0.538 332 S N -0.867 114.951 115.700 0.196 0.000 2.575 332 S HA 0.437 4.907 4.470 -0.001 0.000 0.215 332 S C 0.937 175.592 174.600 0.092 0.000 0.966 332 S CA -0.056 58.215 58.200 0.119 0.000 0.911 332 S CB 0.145 63.402 63.200 0.095 0.000 0.780 332 S HN 0.485 nan 8.310 nan 0.000 0.514 333 I N 4.184 124.828 120.570 0.123 0.000 2.322 333 I HA 0.164 4.334 4.170 -0.001 0.000 0.292 333 I C 0.708 176.837 176.117 0.020 0.000 1.060 333 I CA -0.369 60.920 61.300 -0.019 0.000 1.309 333 I CB 0.758 38.626 38.000 -0.221 0.000 1.415 333 I HN 0.263 nan 8.210 nan 0.000 0.492 334 T N 2.679 117.233 114.554 -0.001 0.000 2.882 334 T HA 0.731 5.081 4.350 -0.001 0.000 0.287 334 T C 0.443 175.137 174.700 -0.009 0.000 1.014 334 T CA 0.044 62.145 62.100 0.002 0.000 1.049 334 T CB 1.824 70.691 68.868 -0.003 0.000 1.001 334 T HN 1.033 nan 8.240 nan 0.000 0.525 335 G N 1.930 110.726 108.800 -0.006 0.000 2.549 335 G HA2 0.141 4.101 3.960 -0.001 0.000 0.404 335 G HA3 0.141 4.101 3.960 -0.001 0.000 0.404 335 G C -2.664 172.231 174.900 -0.009 0.000 1.292 335 G CA -0.501 44.592 45.100 -0.012 0.000 0.935 335 G HN 0.898 nan 8.290 nan 0.000 0.512 336 P HA 0.399 nan 4.420 nan 0.000 0.307 336 P C 1.314 178.606 177.300 -0.013 0.000 1.306 336 P CA 0.194 63.286 63.100 -0.012 0.000 0.742 336 P CB 0.105 31.794 31.700 -0.018 0.000 1.349 337 c N -0.534 118.059 118.600 -0.012 0.000 2.419 337 c HA -0.059 4.511 4.570 -0.001 0.000 0.283 337 c C 2.217 176.290 174.090 -0.028 0.000 1.373 337 c CA 0.806 57.130 56.329 -0.008 0.000 1.781 337 c CB -1.402 41.109 42.510 0.001 0.000 1.886 337 c HN 0.622 nan 8.230 nan 0.000 0.520 338 E N 0.830 121.002 120.200 -0.046 0.000 2.435 338 E HA 0.027 4.377 4.350 -0.001 0.000 0.195 338 E C 0.560 177.121 176.600 -0.064 0.000 1.029 338 E CA 0.231 56.592 56.400 -0.065 0.000 0.865 338 E CB -0.347 29.306 29.700 -0.079 0.000 0.833 338 E HN 0.405 nan 8.360 nan 0.000 0.510 339 S N 2.465 118.131 115.700 -0.057 0.000 2.537 339 S HA 0.033 4.503 4.470 -0.001 0.000 0.286 339 S C 0.960 175.509 174.600 -0.086 0.000 1.299 339 S CA -0.441 57.721 58.200 -0.065 0.000 1.067 339 S CB 0.621 63.787 63.200 -0.056 0.000 0.864 339 S HN 0.187 nan 8.310 nan 0.000 0.494 340 N N 3.045 121.697 118.700 -0.080 0.000 2.004 340 N HA -0.089 4.651 4.740 -0.001 0.000 0.196 340 N C 1.786 177.214 175.510 -0.136 0.000 1.064 340 N CA 1.831 54.832 53.050 -0.081 0.000 0.855 340 N CB -0.636 37.828 38.487 -0.039 0.000 1.056 340 N HN 0.695 nan 8.380 nan 0.000 0.423 341 G N -0.565 108.152 108.800 -0.138 0.000 2.850 341 G HA2 0.063 4.023 3.960 -0.001 0.000 0.207 341 G HA3 0.063 4.023 3.960 -0.001 0.000 0.207 341 G C -0.057 174.798 174.900 -0.074 0.000 1.174 341 G CA -0.043 45.007 45.100 -0.083 0.000 0.844 341 G HN 0.143 nan 8.290 nan 0.000 0.635 342 D N 0.034 120.376 120.400 -0.096 0.000 2.229 342 D HA 0.425 5.064 4.640 -0.001 0.000 0.249 342 D C 0.099 176.346 176.300 -0.088 0.000 1.027 342 D CA -0.308 53.647 54.000 -0.076 0.000 0.923 342 D CB 1.636 42.402 40.800 -0.056 0.000 1.174 342 D HN 0.175 nan 8.370 nan 0.000 0.443 343 K N -0.052 120.308 120.400 -0.067 0.000 3.209 343 K HA -0.179 4.141 4.320 -0.001 0.000 0.289 343 K C 1.159 177.710 176.600 -0.082 0.000 1.191 343 K CA 0.618 56.865 56.287 -0.067 0.000 0.851 343 K CB -1.238 31.228 32.500 -0.056 0.000 1.242 343 K HN 0.613 nan 8.250 nan 0.000 0.480 344 G N 0.815 109.562 108.800 -0.087 0.000 2.484 344 G HA2 -0.117 3.842 3.960 -0.001 0.000 0.218 344 G HA3 -0.117 3.842 3.960 -0.001 0.000 0.218 344 G C 0.455 175.277 174.900 -0.130 0.000 1.130 344 G CA 0.591 45.631 45.100 -0.099 0.000 0.784 344 G HN 0.467 nan 8.290 nan 0.000 0.543 345 S N -0.244 115.376 115.700 -0.132 0.000 2.592 345 S HA 0.550 5.019 4.470 -0.001 0.000 0.271 345 S C 0.635 175.162 174.600 -0.121 0.000 1.326 345 S CA 0.292 58.396 58.200 -0.160 0.000 1.024 345 S CB 1.166 64.278 63.200 -0.147 0.000 0.921 345 S HN 1.746 nan 8.310 nan 0.000 0.527 346 G N 0.548 109.276 108.800 -0.119 0.000 2.814 346 G HA2 0.422 4.382 3.960 -0.001 0.000 0.677 346 G HA3 0.422 4.382 3.960 -0.001 0.000 0.677 346 G C -0.031 174.822 174.900 -0.078 0.000 1.429 346 G CA -0.256 44.795 45.100 -0.082 0.000 0.868 346 G HN 2.117 nan 8.290 nan 0.000 0.553 347 G N -1.413 107.362 108.800 -0.042 0.000 2.490 347 G HA2 0.770 4.730 3.960 -0.001 0.000 0.308 347 G HA3 0.770 4.730 3.960 -0.001 0.000 0.308 347 G C -1.398 173.507 174.900 0.008 0.000 1.286 347 G CA 0.131 45.214 45.100 -0.027 0.000 0.825 347 G HN 1.829 nan 8.290 nan 0.000 0.479 348 I N -0.335 120.239 120.570 0.006 0.000 2.800 348 I HA 0.385 4.555 4.170 -0.001 0.000 0.294 348 I C -0.730 175.317 176.117 -0.117 0.000 1.538 348 I CA -0.830 60.483 61.300 0.021 0.000 1.010 348 I CB 2.238 40.270 38.000 0.053 0.000 1.381 348 I HN 0.595 nan 8.210 nan 0.000 0.462 349 K N 3.790 123.926 120.400 -0.441 0.000 2.326 349 K HA 0.549 4.869 4.320 -0.001 0.000 0.275 349 K C -0.353 176.173 176.600 -0.122 0.000 1.018 349 K CA 0.009 56.022 56.287 -0.456 0.000 0.962 349 K CB 1.061 32.956 32.500 -1.008 0.000 0.953 349 K HN 0.755 nan 8.250 nan 0.000 0.475 350 G N 1.540 110.341 108.800 0.003 0.000 2.591 350 G HA2 0.488 4.448 3.960 -0.001 0.000 0.306 350 G HA3 0.488 4.448 3.960 -0.001 0.000 0.306 350 G C -0.496 174.514 174.900 0.183 0.000 1.334 350 G CA -0.881 44.281 45.100 0.103 0.000 0.981 350 G HN 0.741 nan 8.290 nan 0.000 0.491 351 G N -0.564 108.355 108.800 0.198 0.000 2.491 351 G HA2 0.495 4.454 3.960 -0.001 0.000 0.238 351 G HA3 0.495 4.454 3.960 -0.001 0.000 0.238 351 G C -1.014 174.077 174.900 0.318 0.000 1.277 351 G CA 0.058 45.287 45.100 0.215 0.000 0.851 351 G HN 1.081 nan 8.290 nan 0.000 0.573 352 F N 1.633 121.609 119.950 0.044 0.000 2.656 352 F HA 0.501 5.028 4.527 -0.001 0.000 0.326 352 F C -1.483 174.244 175.800 -0.121 0.000 1.109 352 F CA -1.096 56.847 58.000 -0.095 0.000 1.086 352 F CB 0.946 39.907 39.000 -0.064 0.000 1.324 352 F HN 0.644 nan 8.300 nan 0.000 0.511 353 V N 5.413 124.923 119.914 -0.672 0.000 3.120 353 V HA 0.547 4.666 4.120 -0.001 0.000 0.303 353 V C -1.547 174.181 176.094 -0.609 0.000 1.238 353 V CA -0.560 61.370 62.300 -0.616 0.000 1.008 353 V CB 2.542 34.264 31.823 -0.167 0.000 1.064 353 V HN 0.874 nan 8.190 nan 0.000 0.434 354 H N 2.909 121.821 119.070 -0.263 0.000 2.458 354 H HA 0.540 5.095 4.556 -0.001 0.000 0.330 354 H C -0.355 175.021 175.328 0.080 0.000 1.111 354 H CA -0.174 55.824 56.048 -0.082 0.000 1.245 354 H CB 1.490 31.203 29.762 -0.080 0.000 1.456 354 H HN 0.614 nan 8.280 nan 0.000 0.488 355 Q N 3.304 123.291 119.800 0.311 0.000 2.425 355 Q HA 0.277 4.617 4.340 -0.001 0.000 0.254 355 Q C -0.798 175.346 176.000 0.241 0.000 1.032 355 Q CA -0.833 55.151 55.803 0.302 0.000 0.798 355 Q CB 0.402 29.437 28.738 0.494 0.000 1.210 355 Q HN 0.595 nan 8.270 nan 0.000 0.491 356 R N 3.684 124.289 120.500 0.174 0.000 2.216 356 R HA 0.361 4.701 4.340 -0.001 0.000 0.332 356 R C -0.421 175.950 176.300 0.117 0.000 1.056 356 R CA 0.212 56.388 56.100 0.127 0.000 0.901 356 R CB 0.801 31.148 30.300 0.079 0.000 1.039 356 R HN 0.512 nan 8.270 nan 0.000 0.456 357 M N 0.833 120.507 119.600 0.123 0.000 2.762 357 M HA 0.359 4.839 4.480 -0.001 0.000 0.306 357 M C 1.255 177.595 176.300 0.067 0.000 1.223 357 M CA -0.474 54.886 55.300 0.100 0.000 0.896 357 M CB 1.679 34.353 32.600 0.123 0.000 1.684 357 M HN 0.670 nan 8.290 nan 0.000 0.491 358 A N 0.116 122.965 122.820 0.048 0.000 1.869 358 A HA -0.136 4.184 4.320 -0.001 0.000 0.218 358 A C 1.556 179.159 177.584 0.030 0.000 1.203 358 A CA 2.285 54.340 52.037 0.031 0.000 0.638 358 A CB -0.608 18.405 19.000 0.022 0.000 0.831 358 A HN 0.703 nan 8.150 nan 0.000 0.450 359 S N -1.061 114.660 115.700 0.034 0.000 2.751 359 S HA 0.381 4.850 4.470 -0.001 0.000 0.247 359 S C -0.254 174.375 174.600 0.047 0.000 1.103 359 S CA -0.384 57.835 58.200 0.032 0.000 1.090 359 S CB 0.002 63.214 63.200 0.020 0.000 0.928 359 S HN 0.540 nan 8.310 nan 0.000 0.502 360 K N 1.273 121.716 120.400 0.072 0.000 2.557 360 K HA 0.482 4.801 4.320 -0.001 0.000 0.261 360 K C -2.084 174.607 176.600 0.151 0.000 0.932 360 K CA -0.551 55.803 56.287 0.110 0.000 0.829 360 K CB 1.812 34.382 32.500 0.117 0.000 1.358 360 K HN 0.242 nan 8.250 nan 0.000 0.430 361 I N 2.368 123.036 120.570 0.163 0.000 2.436 361 I HA 0.473 4.643 4.170 -0.001 0.000 0.289 361 I C -0.170 176.029 176.117 0.138 0.000 1.010 361 I CA -0.321 61.078 61.300 0.164 0.000 1.098 361 I CB 1.593 39.669 38.000 0.125 0.000 1.266 361 I HN 0.708 nan 8.210 nan 0.000 0.434 362 G N 6.497 115.346 108.800 0.081 0.000 2.377 362 G HA2 0.525 4.484 3.960 -0.001 0.000 0.299 362 G HA3 0.525 4.484 3.960 -0.001 0.000 0.299 362 G C -0.743 174.013 174.900 -0.240 0.000 1.150 362 G CA -0.624 44.222 45.100 -0.423 0.000 0.847 362 G HN 0.623 nan 8.290 nan 0.000 0.501 363 R N 1.016 121.260 120.500 -0.426 0.000 2.388 363 R HA 0.255 4.595 4.340 -0.001 0.000 0.314 363 R C -1.367 174.615 176.300 -0.529 0.000 0.959 363 R CA -0.518 55.421 56.100 -0.269 0.000 0.851 363 R CB 1.654 31.955 30.300 0.001 0.000 1.168 363 R HN 0.562 nan 8.270 nan 0.000 0.472 364 W N 3.040 124.056 121.300 -0.474 0.000 2.496 364 W HA 0.428 5.088 4.660 -0.001 0.000 0.327 364 W C -0.301 175.970 176.519 -0.414 0.000 1.086 364 W CA -0.130 56.973 57.345 -0.403 0.000 1.222 364 W CB 0.831 29.992 29.460 -0.499 0.000 1.304 364 W HN 0.431 nan 8.180 nan 0.000 0.547 365 Y N 0.647 121.083 120.300 0.226 0.000 2.615 365 Y HA 0.604 5.154 4.550 -0.001 0.000 0.341 365 Y C 0.137 176.151 175.900 0.190 0.000 1.089 365 Y CA -1.351 56.877 58.100 0.213 0.000 1.049 365 Y CB 2.139 40.673 38.460 0.123 0.000 1.296 365 Y HN 0.309 nan 8.280 nan 0.000 0.470 366 S N 1.251 117.156 115.700 0.341 0.000 2.569 366 S HA 0.939 5.409 4.470 -0.001 0.000 0.280 366 S C -1.219 173.503 174.600 0.203 0.000 1.111 366 S CA -1.031 57.328 58.200 0.264 0.000 0.887 366 S CB 2.815 66.107 63.200 0.154 0.000 1.095 366 S HN 0.888 nan 8.310 nan 0.000 0.476 367 R N -0.351 120.268 120.500 0.199 0.000 2.629 367 R HA 0.553 4.892 4.340 -0.001 0.000 0.266 367 R C -0.759 175.613 176.300 0.121 0.000 1.051 367 R CA -0.627 55.534 56.100 0.102 0.000 0.895 367 R CB 0.626 30.905 30.300 -0.035 0.000 1.246 367 R HN 0.808 nan 8.270 nan 0.000 0.459 368 T N 0.659 115.258 114.554 0.075 0.000 2.934 368 T HA -0.028 4.322 4.350 -0.001 0.000 0.321 368 T C 1.161 175.904 174.700 0.071 0.000 1.080 368 T CA -0.268 61.870 62.100 0.064 0.000 1.132 368 T CB 0.372 69.254 68.868 0.024 0.000 1.039 368 T HN 0.614 nan 8.240 nan 0.000 0.543 369 M N 1.886 121.526 119.600 0.066 0.000 2.175 369 M HA 0.090 4.569 4.480 -0.001 0.000 0.264 369 M C 1.503 177.829 176.300 0.043 0.000 1.063 369 M CA 1.074 56.412 55.300 0.063 0.000 1.119 369 M CB -0.724 31.905 32.600 0.048 0.000 1.377 369 M HN 0.840 nan 8.290 nan 0.000 0.415 370 S N -0.336 115.379 115.700 0.025 0.000 2.562 370 S HA 0.163 4.633 4.470 -0.001 0.000 0.275 370 S C 1.046 175.647 174.600 0.002 0.000 1.281 370 S CA -0.449 57.758 58.200 0.010 0.000 1.045 370 S CB 0.826 64.026 63.200 -0.001 0.000 0.962 370 S HN 0.312 nan 8.310 nan 0.000 0.503 371 K N 2.013 122.413 120.400 0.000 0.000 2.288 371 K HA -0.003 4.316 4.320 -0.001 0.000 0.201 371 K C 0.923 177.512 176.600 -0.017 0.000 1.048 371 K CA 1.321 57.606 56.287 -0.003 0.000 0.956 371 K CB 0.040 32.542 32.500 0.003 0.000 0.746 371 K HN 0.628 nan 8.250 nan 0.000 0.461 372 T N -0.402 114.136 114.554 -0.027 0.000 2.986 372 T HA 0.153 4.503 4.350 -0.001 0.000 0.264 372 T C 0.035 174.696 174.700 -0.065 0.000 0.964 372 T CA -0.076 61.999 62.100 -0.041 0.000 0.895 372 T CB 0.754 69.601 68.868 -0.034 0.000 1.163 372 T HN -0.037 nan 8.240 nan 0.000 0.517 373 K N 1.309 121.670 120.400 -0.065 0.000 2.350 373 K HA 0.515 4.835 4.320 -0.001 0.000 0.241 373 K C -0.442 176.078 176.600 -0.133 0.000 0.994 373 K CA -0.909 55.318 56.287 -0.100 0.000 0.839 373 K CB 2.008 34.472 32.500 -0.060 0.000 1.244 373 K HN -0.116 nan 8.250 nan 0.000 0.443 374 R N 1.677 122.029 120.500 -0.247 0.000 4.496 374 R HA 0.218 4.558 4.340 -0.001 0.000 0.211 374 R C -0.387 175.853 176.300 -0.100 0.000 1.738 374 R CA 0.007 55.911 56.100 -0.327 0.000 1.528 374 R CB -0.071 29.642 30.300 -0.979 0.000 1.414 374 R HN 0.228 nan 8.270 nan 0.000 0.812 375 M N 0.388 119.979 119.600 -0.016 0.000 2.395 375 M HA 0.388 4.867 4.480 -0.001 0.000 0.307 375 M C 0.502 176.833 176.300 0.052 0.000 1.091 375 M CA -0.558 54.770 55.300 0.048 0.000 0.919 375 M CB 1.653 34.274 32.600 0.035 0.000 1.662 375 M HN 0.512 nan 8.290 nan 0.000 0.440 376 G N 2.634 111.475 108.800 0.070 0.000 2.856 376 G HA2 -0.029 3.930 3.960 -0.001 0.000 0.674 376 G HA3 -0.029 3.930 3.960 -0.001 0.000 0.674 376 G C -1.224 173.718 174.900 0.070 0.000 1.519 376 G CA -0.607 44.529 45.100 0.060 0.000 0.940 376 G HN 0.748 nan 8.290 nan 0.000 0.564 377 M N 0.770 120.401 119.600 0.053 0.000 2.277 377 M HA 0.659 5.139 4.480 -0.001 0.000 0.282 377 M C 0.079 176.389 176.300 0.017 0.000 1.074 377 M CA 0.451 55.784 55.300 0.056 0.000 0.954 377 M CB 1.838 34.471 32.600 0.055 0.000 1.672 377 M HN 1.722 nan 8.290 nan 0.000 0.471 378 G N 3.139 111.986 108.800 0.077 0.000 2.417 378 G HA2 0.661 4.621 3.960 -0.001 0.000 0.334 378 G HA3 0.661 4.621 3.960 -0.001 0.000 0.334 378 G C -2.074 172.824 174.900 -0.003 0.000 1.150 378 G CA -0.633 44.462 45.100 -0.008 0.000 0.923 378 G HN 0.735 nan 8.290 nan 0.000 0.485 379 L N 1.138 122.243 121.223 -0.196 0.000 2.282 379 L HA 0.700 5.039 4.340 -0.001 0.000 0.288 379 L C -1.246 175.479 176.870 -0.242 0.000 1.033 379 L CA -0.938 53.846 54.840 -0.094 0.000 0.807 379 L CB 0.656 42.643 42.059 -0.119 0.000 1.209 379 L HN 0.521 nan 8.230 nan 0.000 0.423 380 Y N 3.427 123.759 120.300 0.053 0.000 2.598 380 Y HA 0.803 5.353 4.550 -0.001 0.000 0.340 380 Y C -0.446 175.408 175.900 -0.078 0.000 1.038 380 Y CA -0.788 57.313 58.100 0.001 0.000 1.100 380 Y CB 2.244 40.703 38.460 -0.002 0.000 1.281 380 Y HN 0.415 nan 8.280 nan 0.000 0.488 381 V N 1.558 121.411 119.914 -0.102 0.000 3.048 381 V HA 0.655 4.775 4.120 -0.001 0.000 0.303 381 V C -1.893 173.999 176.094 -0.336 0.000 1.214 381 V CA -0.740 61.248 62.300 -0.520 0.000 0.984 381 V CB 2.301 33.291 31.823 -1.388 0.000 1.054 381 V HN 0.788 nan 8.190 nan 0.000 0.430 382 K N 3.710 123.868 120.400 -0.402 0.000 2.501 382 K HA 0.637 4.956 4.320 -0.001 0.000 0.252 382 K C -2.249 174.117 176.600 -0.391 0.000 0.934 382 K CA -0.481 55.659 56.287 -0.245 0.000 0.797 382 K CB 1.933 34.388 32.500 -0.075 0.000 1.270 382 K HN 0.650 nan 8.250 nan 0.000 0.431 383 Y N 3.267 123.511 120.300 -0.093 0.000 2.331 383 Y HA 0.265 4.814 4.550 -0.001 0.000 0.338 383 Y C 0.143 176.028 175.900 -0.025 0.000 0.992 383 Y CA 0.077 58.144 58.100 -0.056 0.000 1.121 383 Y CB 1.118 39.545 38.460 -0.054 0.000 1.184 383 Y HN 0.785 nan 8.280 nan 0.000 0.469 384 D N 0.842 121.304 120.400 0.102 0.000 4.121 384 D HA -0.129 4.511 4.640 -0.001 0.000 0.291 384 D C 0.503 176.811 176.300 0.013 0.000 2.247 384 D CA 1.721 55.757 54.000 0.060 0.000 1.125 384 D CB -0.658 40.183 40.800 0.067 0.000 1.032 384 D HN 1.093 nan 8.370 nan 0.000 1.224 385 G N -0.149 108.650 108.800 -0.002 0.000 2.760 385 G HA2 0.108 4.068 3.960 -0.001 0.000 0.246 385 G HA3 0.108 4.068 3.960 -0.001 0.000 0.246 385 G C -1.117 173.744 174.900 -0.065 0.000 1.359 385 G CA 0.412 45.495 45.100 -0.028 0.000 0.861 385 G HN 0.872 nan 8.290 nan 0.000 0.541 386 D N 0.295 120.646 120.400 -0.083 0.000 2.381 386 D HA 0.620 5.259 4.640 -0.001 0.000 0.235 386 D C -0.958 175.226 176.300 -0.193 0.000 1.068 386 D CA -2.281 51.633 54.000 -0.144 0.000 0.832 386 D CB 1.648 42.411 40.800 -0.063 0.000 1.101 386 D HN 0.027 nan 8.370 nan 0.000 0.515 387 P HA -0.043 nan 4.420 nan 0.000 0.225 387 P C 0.953 178.120 177.300 -0.223 0.000 1.148 387 P CA 0.526 63.350 63.100 -0.461 0.000 0.779 387 P CB 0.109 31.169 31.700 -1.067 0.000 0.780 388 W N 0.244 121.391 121.300 -0.255 0.000 2.595 388 W HA 0.045 4.704 4.660 -0.001 0.000 0.257 388 W C 1.783 178.248 176.519 -0.090 0.000 1.267 388 W CA 1.787 59.053 57.345 -0.132 0.000 1.300 388 W CB -1.379 28.049 29.460 -0.054 0.000 1.120 388 W HN 0.173 nan 8.180 nan 0.000 0.618 389 T N -5.103 109.522 114.554 0.118 0.000 2.980 389 T HA 0.084 4.433 4.350 -0.001 0.000 0.252 389 T C -0.025 174.680 174.700 0.010 0.000 0.962 389 T CA -0.157 61.980 62.100 0.062 0.000 0.932 389 T CB 0.018 68.925 68.868 0.065 0.000 1.188 389 T HN -0.365 nan 8.240 nan 0.000 0.500 390 D N 3.135 123.521 120.400 -0.023 0.000 2.358 390 D HA 0.329 4.968 4.640 -0.001 0.000 0.258 390 D C 1.161 177.431 176.300 -0.051 0.000 1.223 390 D CA 0.193 54.168 54.000 -0.043 0.000 0.886 390 D CB 1.489 42.248 40.800 -0.068 0.000 1.120 390 D HN 0.454 nan 8.370 nan 0.000 0.482 391 S N 0.960 116.637 115.700 -0.039 0.000 2.593 391 S HA -0.008 4.462 4.470 -0.001 0.000 0.217 391 S C 0.532 175.090 174.600 -0.070 0.000 0.966 391 S CA -0.500 57.674 58.200 -0.043 0.000 0.914 391 S CB 0.171 63.358 63.200 -0.021 0.000 0.776 391 S HN 0.296 nan 8.310 nan 0.000 0.523 392 D N 3.195 123.555 120.400 -0.066 0.000 2.506 392 D HA 0.352 4.991 4.640 -0.001 0.000 0.234 392 D C 0.481 176.721 176.300 -0.100 0.000 1.143 392 D CA 0.496 54.454 54.000 -0.069 0.000 0.871 392 D CB 0.723 41.491 40.800 -0.053 0.000 1.190 392 D HN 0.463 nan 8.370 nan 0.000 0.459 393 A N 2.582 125.343 122.820 -0.098 0.000 2.531 393 A HA 0.098 4.417 4.320 -0.001 0.000 0.236 393 A C 0.053 177.580 177.584 -0.094 0.000 1.062 393 A CA -0.292 51.675 52.037 -0.118 0.000 0.760 393 A CB 0.162 19.110 19.000 -0.087 0.000 0.995 393 A HN 0.429 nan 8.150 nan 0.000 0.501 394 L N 1.536 122.690 121.223 -0.115 0.000 2.397 394 L HA 0.407 4.747 4.340 -0.001 0.000 0.271 394 L C 1.016 177.924 176.870 0.064 0.000 1.148 394 L CA 0.505 55.312 54.840 -0.053 0.000 0.825 394 L CB 0.694 42.683 42.059 -0.117 0.000 1.117 394 L HN 0.786 nan 8.230 nan 0.000 0.456 395 A N 4.078 126.921 122.820 0.039 0.000 2.404 395 A HA 0.372 4.692 4.320 -0.001 0.000 0.273 395 A C -0.369 177.224 177.584 0.015 0.000 1.144 395 A CA -0.414 51.637 52.037 0.023 0.000 0.806 395 A CB -0.170 18.818 19.000 -0.019 0.000 1.080 395 A HN 0.613 nan 8.150 nan 0.000 0.509 396 L N 3.635 124.831 121.223 -0.044 0.000 2.361 396 L HA 0.370 4.710 4.340 -0.001 0.000 0.278 396 L C 1.113 177.833 176.870 -0.250 0.000 1.113 396 L CA 1.027 55.648 54.840 -0.367 0.000 0.849 396 L CB 1.073 42.964 42.059 -0.281 0.000 1.155 396 L HN 0.646 nan 8.230 nan 0.000 0.452 397 S N 2.958 118.486 115.700 -0.286 0.000 2.499 397 S HA 0.577 5.046 4.470 -0.001 0.000 0.225 397 S C 0.477 175.047 174.600 -0.049 0.000 1.050 397 S CA 0.367 58.523 58.200 -0.073 0.000 0.928 397 S CB -0.064 63.184 63.200 0.080 0.000 0.803 397 S HN 1.105 nan 8.310 nan 0.000 0.506 398 G N -0.060 108.654 108.800 -0.143 0.000 2.355 398 G HA2 0.406 4.366 3.960 -0.001 0.000 0.296 398 G HA3 0.406 4.366 3.960 -0.001 0.000 0.296 398 G C -1.885 172.931 174.900 -0.141 0.000 1.507 398 G CA -0.541 44.504 45.100 -0.091 0.000 0.823 398 G HN 0.188 nan 8.290 nan 0.000 0.569 399 V N 2.229 122.096 119.914 -0.079 0.000 2.348 399 V HA 0.275 4.395 4.120 -0.001 0.000 0.270 399 V C 1.197 177.239 176.094 -0.087 0.000 1.037 399 V CA -0.131 62.126 62.300 -0.072 0.000 0.872 399 V CB 0.967 32.777 31.823 -0.021 0.000 1.002 399 V HN 0.793 nan 8.190 nan 0.000 0.464 400 M N 3.858 123.344 119.600 -0.190 0.000 2.357 400 M HA 0.149 4.629 4.480 -0.001 0.000 0.266 400 M C 0.018 176.289 176.300 -0.048 0.000 1.095 400 M CA 1.187 56.271 55.300 -0.361 0.000 1.156 400 M CB 0.460 32.642 32.600 -0.696 0.000 1.365 400 M HN 0.443 nan 8.290 nan 0.000 0.447 401 V N 0.781 120.684 119.914 -0.018 0.000 2.525 401 V HA 0.238 4.357 4.120 -0.001 0.000 0.299 401 V C -0.024 176.083 176.094 0.023 0.000 1.034 401 V CA -1.165 61.157 62.300 0.036 0.000 0.863 401 V CB 1.619 33.480 31.823 0.065 0.000 0.999 401 V HN 0.369 nan 8.190 nan 0.000 0.423 402 S N 4.593 120.303 115.700 0.016 0.000 2.584 402 S HA 0.207 4.676 4.470 -0.001 0.000 0.270 402 S C 1.184 175.799 174.600 0.025 0.000 1.346 402 S CA -0.124 58.085 58.200 0.014 0.000 1.018 402 S CB 0.770 63.972 63.200 0.003 0.000 0.899 402 S HN 0.760 nan 8.310 nan 0.000 0.542 403 M N 1.110 120.725 119.600 0.025 0.000 2.331 403 M HA -0.123 4.357 4.480 -0.001 0.000 0.260 403 M C 1.303 177.620 176.300 0.029 0.000 1.072 403 M CA 1.774 57.090 55.300 0.028 0.000 1.065 403 M CB -0.860 31.754 32.600 0.023 0.000 1.392 403 M HN 0.849 nan 8.290 nan 0.000 0.427 404 E N 0.035 120.249 120.200 0.024 0.000 2.435 404 E HA 0.054 4.404 4.350 -0.001 0.000 0.195 404 E C 0.126 176.745 176.600 0.032 0.000 1.029 404 E CA 0.376 56.791 56.400 0.024 0.000 0.865 404 E CB 0.101 29.810 29.700 0.014 0.000 0.833 404 E HN 0.481 nan 8.360 nan 0.000 0.510 405 E N 0.637 120.861 120.200 0.039 0.000 2.222 405 E HA 0.276 4.625 4.350 -0.001 0.000 0.267 405 E C -2.399 174.252 176.600 0.085 0.000 0.963 405 E CA -2.404 54.027 56.400 0.051 0.000 0.837 405 E CB 1.060 30.783 29.700 0.040 0.000 1.183 405 E HN -0.066 nan 8.360 nan 0.000 0.403 406 P HA 0.188 nan 4.420 nan 0.000 0.275 406 P C -0.475 176.971 177.300 0.242 0.000 1.227 406 P CA -0.353 62.875 63.100 0.214 0.000 0.781 406 P CB 0.718 32.526 31.700 0.180 0.000 0.906 407 G N 2.361 111.350 108.800 0.316 0.000 3.171 407 G HA2 0.374 4.333 3.960 -0.001 0.000 0.305 407 G HA3 0.374 4.333 3.960 -0.001 0.000 0.305 407 G C -0.752 174.354 174.900 0.343 0.000 1.584 407 G CA -0.408 44.860 45.100 0.280 0.000 1.070 407 G HN 0.322 nan 8.290 nan 0.000 0.535 408 W N 0.903 122.270 121.300 0.113 0.000 1.763 408 W HA 0.475 5.135 4.660 -0.001 0.000 0.645 408 W C 0.552 177.264 176.519 0.321 0.000 1.367 408 W CA -0.595 56.858 57.345 0.180 0.000 1.064 408 W CB -0.630 28.890 29.460 0.099 0.000 3.517 408 W HN 0.323 nan 8.180 nan 0.000 0.762 409 Y N 1.573 122.133 120.300 0.432 0.000 2.788 409 Y HA 0.163 4.713 4.550 -0.001 0.000 0.341 409 Y C 0.847 176.939 175.900 0.320 0.000 1.258 409 Y CA -0.348 57.960 58.100 0.346 0.000 1.503 409 Y CB -0.449 38.242 38.460 0.385 0.000 1.325 409 Y HN 0.036 nan 8.280 nan 0.000 0.614 410 S N 3.129 119.047 115.700 0.363 0.000 2.627 410 S HA 0.925 5.394 4.470 -0.001 0.000 0.283 410 S C -1.190 173.578 174.600 0.280 0.000 1.127 410 S CA -0.892 57.446 58.200 0.230 0.000 0.863 410 S CB 2.310 65.580 63.200 0.117 0.000 1.121 410 S HN 0.504 nan 8.310 nan 0.000 0.479 411 F N -1.763 118.357 119.950 0.284 0.000 2.668 411 F HA 0.908 5.435 4.527 -0.001 0.000 0.309 411 F C -0.144 175.847 175.800 0.318 0.000 1.117 411 F CA -0.954 57.211 58.000 0.274 0.000 0.951 411 F CB 0.914 40.094 39.000 0.300 0.000 1.323 411 F HN 0.895 nan 8.300 nan 0.000 0.451 412 G N 0.578 109.642 108.800 0.440 0.000 2.441 412 G HA2 0.757 4.717 3.960 -0.001 0.000 0.334 412 G HA3 0.757 4.717 3.960 -0.001 0.000 0.334 412 G C -1.742 173.495 174.900 0.563 0.000 1.161 412 G CA -0.888 44.404 45.100 0.321 0.000 0.935 412 G HN 1.143 nan 8.290 nan 0.000 0.488 413 F N -1.862 118.223 119.950 0.226 0.000 2.817 413 F HA 0.747 5.273 4.527 -0.001 0.000 0.317 413 F C -1.121 174.761 175.800 0.136 0.000 1.168 413 F CA -1.354 56.778 58.000 0.220 0.000 0.911 413 F CB 1.463 40.657 39.000 0.323 0.000 1.337 413 F HN 0.426 nan 8.300 nan 0.000 0.464 414 E N 2.172 122.526 120.200 0.257 0.000 2.241 414 E HA 0.501 4.850 4.350 -0.001 0.000 0.263 414 E C -1.149 175.578 176.600 0.212 0.000 0.882 414 E CA -0.720 55.740 56.400 0.099 0.000 0.769 414 E CB 2.926 32.692 29.700 0.110 0.000 1.185 414 E HN 0.515 nan 8.360 nan 0.000 0.415 415 I N 2.635 123.280 120.570 0.126 0.000 2.532 415 I HA 0.200 4.370 4.170 -0.001 0.000 0.292 415 I C 0.233 176.391 176.117 0.069 0.000 1.014 415 I CA -0.681 60.701 61.300 0.137 0.000 1.340 415 I CB 0.580 38.646 38.000 0.109 0.000 1.422 415 I HN 0.222 nan 8.210 nan 0.000 0.528 416 K N 4.219 124.657 120.400 0.063 0.000 2.316 416 K HA 0.356 4.676 4.320 -0.001 0.000 0.267 416 K C -0.802 175.810 176.600 0.021 0.000 1.025 416 K CA -0.771 55.538 56.287 0.036 0.000 0.896 416 K CB 1.642 34.160 32.500 0.030 0.000 1.124 416 K HN 0.431 nan 8.250 nan 0.000 0.451 417 D N 2.111 122.518 120.400 0.012 0.000 2.414 417 D HA 0.073 4.712 4.640 -0.001 0.000 0.251 417 D C 1.080 177.383 176.300 0.006 0.000 1.252 417 D CA -0.294 53.708 54.000 0.005 0.000 0.999 417 D CB 0.966 41.764 40.800 -0.003 0.000 1.093 417 D HN 0.292 nan 8.370 nan 0.000 0.515 418 K N -0.147 120.254 120.400 0.003 0.000 2.044 418 K HA -0.149 4.171 4.320 -0.001 0.000 0.210 418 K C 1.001 177.604 176.600 0.005 0.000 1.049 418 K CA 1.454 57.743 56.287 0.003 0.000 0.927 418 K CB 0.082 32.582 32.500 0.000 0.000 0.713 418 K HN 0.266 nan 8.250 nan 0.000 0.443 419 K N -0.979 119.424 120.400 0.005 0.000 2.520 419 K HA 0.106 4.426 4.320 -0.001 0.000 0.206 419 K C -0.600 176.005 176.600 0.009 0.000 1.122 419 K CA -0.200 56.090 56.287 0.006 0.000 1.045 419 K CB 1.092 33.593 32.500 0.003 0.000 0.932 419 K HN 0.260 nan 8.250 nan 0.000 0.571 420 c N -1.321 117.285 118.600 0.010 0.000 3.288 420 c HA 0.554 5.123 4.570 -0.001 0.000 0.318 420 c C -1.529 172.568 174.090 0.013 0.000 1.356 420 c CA -1.312 55.025 56.329 0.013 0.000 1.359 420 c CB 1.490 44.007 42.510 0.011 0.000 1.688 420 c HN 0.029 nan 8.230 nan 0.000 0.467 421 D N 1.196 121.607 120.400 0.019 0.000 2.198 421 D HA 0.511 5.151 4.640 -0.001 0.000 0.245 421 D C -0.486 175.809 176.300 -0.008 0.000 1.079 421 D CA -0.081 53.931 54.000 0.020 0.000 0.854 421 D CB 2.060 42.886 40.800 0.043 0.000 1.148 421 D HN 0.509 nan 8.370 nan 0.000 0.456 422 V N 4.908 124.801 119.914 -0.035 0.000 2.333 422 V HA 0.257 4.377 4.120 -0.001 0.000 0.274 422 V C -2.116 173.869 176.094 -0.183 0.000 1.028 422 V CA -1.522 60.712 62.300 -0.111 0.000 0.851 422 V CB 1.268 33.017 31.823 -0.124 0.000 1.000 422 V HN 0.371 nan 8.190 nan 0.000 0.456 423 P HA 0.369 nan 4.420 nan 0.000 0.281 423 P C -0.780 176.204 177.300 -0.527 0.000 1.252 423 P CA -0.201 62.747 63.100 -0.253 0.000 0.778 423 P CB 0.957 32.600 31.700 -0.095 0.000 0.895 424 c N 4.016 122.254 118.600 -0.604 0.000 2.994 424 c HA 0.621 5.190 4.570 -0.001 0.000 0.304 424 c C -0.278 173.518 174.090 -0.491 0.000 1.273 424 c CA -0.556 55.300 56.329 -0.789 0.000 1.537 424 c CB 1.777 43.455 42.510 -1.387 0.000 2.001 424 c HN 0.452 nan 8.230 nan 0.000 0.471 425 I N 2.135 122.632 120.570 -0.121 0.000 2.447 425 I HA 0.449 4.619 4.170 -0.001 0.000 0.287 425 I C 0.481 176.610 176.117 0.019 0.000 1.023 425 I CA 0.381 61.694 61.300 0.021 0.000 1.083 425 I CB 1.278 39.364 38.000 0.144 0.000 1.245 425 I HN 0.909 nan 8.210 nan 0.000 0.434 426 G N 6.655 115.293 108.800 -0.269 0.000 2.412 426 G HA2 0.760 4.719 3.960 -0.001 0.000 0.318 426 G HA3 0.760 4.719 3.960 -0.001 0.000 0.318 426 G C -0.746 173.796 174.900 -0.596 0.000 1.146 426 G CA -0.396 44.398 45.100 -0.509 0.000 0.882 426 G HN 0.492 nan 8.290 nan 0.000 0.501 427 I N 0.549 121.065 120.570 -0.090 0.000 2.468 427 I HA 0.206 4.376 4.170 -0.001 0.000 0.285 427 I C 0.092 176.349 176.117 0.234 0.000 1.039 427 I CA -0.571 60.782 61.300 0.088 0.000 1.074 427 I CB 2.345 40.426 38.000 0.136 0.000 1.228 427 I HN 0.519 nan 8.210 nan 0.000 0.436 428 E N 7.678 128.092 120.200 0.357 0.000 2.292 428 E HA 0.167 4.517 4.350 -0.001 0.000 0.265 428 E C -0.793 175.931 176.600 0.206 0.000 1.093 428 E CA -0.064 56.530 56.400 0.324 0.000 0.922 428 E CB 0.551 30.493 29.700 0.404 0.000 1.001 428 E HN 0.529 nan 8.360 nan 0.000 0.444 429 M N 5.367 125.008 119.600 0.068 0.000 2.268 429 M HA 0.207 4.687 4.480 -0.001 0.000 0.340 429 M C -0.771 175.305 176.300 -0.372 0.000 1.099 429 M CA -0.684 54.591 55.300 -0.042 0.000 1.053 429 M CB 1.225 33.814 32.600 -0.017 0.000 1.284 429 M HN 0.175 nan 8.290 nan 0.000 0.410 430 V N 2.493 122.052 119.914 -0.591 0.000 2.715 430 V HA 0.025 4.145 4.120 -0.001 0.000 0.299 430 V C 0.575 176.128 176.094 -0.903 0.000 1.054 430 V CA -0.216 61.490 62.300 -0.990 0.000 1.077 430 V CB 0.372 31.115 31.823 -1.800 0.000 0.972 430 V HN 0.573 nan 8.190 nan 0.000 0.484 431 H N 2.937 121.691 119.070 -0.527 0.000 2.872 431 H HA 0.292 4.847 4.556 -0.001 0.000 0.273 431 H C -0.667 174.276 175.328 -0.642 0.000 1.205 431 H CA -0.554 55.210 56.048 -0.473 0.000 1.342 431 H CB 0.624 30.131 29.762 -0.425 0.000 1.469 431 H HN 0.577 nan 8.280 nan 0.000 0.487 432 D N 2.101 122.292 120.400 -0.349 0.000 2.349 432 D HA 0.256 4.896 4.640 -0.001 0.000 0.232 432 D C 0.736 176.969 176.300 -0.111 0.000 1.071 432 D CA -0.578 53.330 54.000 -0.153 0.000 0.832 432 D CB 1.072 41.947 40.800 0.126 0.000 1.086 432 D HN 0.718 nan 8.370 nan 0.000 0.504 433 G N 2.206 110.911 108.800 -0.158 0.000 4.250 433 G HA2 0.541 4.501 3.960 -0.001 0.000 0.295 433 G HA3 0.541 4.501 3.960 -0.001 0.000 0.295 433 G C 0.592 175.434 174.900 -0.096 0.000 1.081 433 G CA 0.053 45.058 45.100 -0.160 0.000 0.854 433 G HN 0.850 nan 8.290 nan 0.000 0.524 434 G N 1.046 109.827 108.800 -0.032 0.000 2.796 434 G HA2 -0.185 3.775 3.960 -0.001 0.000 0.571 434 G HA3 -0.185 3.775 3.960 -0.001 0.000 0.571 434 G C 0.793 175.656 174.900 -0.061 0.000 1.370 434 G CA 0.044 45.125 45.100 -0.032 0.000 0.856 434 G HN 0.902 nan 8.290 nan 0.000 0.538 435 K N -0.497 119.868 120.400 -0.059 0.000 2.439 435 K HA 0.135 4.455 4.320 -0.001 0.000 0.197 435 K C 1.190 177.779 176.600 -0.019 0.000 1.041 435 K CA 1.697 57.948 56.287 -0.059 0.000 0.970 435 K CB 0.218 32.686 32.500 -0.054 0.000 0.773 435 K HN 0.366 nan 8.250 nan 0.000 0.479 436 E N 1.071 121.262 120.200 -0.015 0.000 2.463 436 E HA 0.038 4.388 4.350 -0.001 0.000 0.191 436 E C 0.040 176.660 176.600 0.033 0.000 1.083 436 E CA 0.306 56.714 56.400 0.013 0.000 0.872 436 E CB 0.533 30.237 29.700 0.007 0.000 0.966 436 E HN 0.332 nan 8.360 nan 0.000 0.491 437 T N -0.760 113.791 114.554 -0.006 0.000 2.645 437 T HA 0.322 4.672 4.350 -0.001 0.000 0.300 437 T C -1.187 173.445 174.700 -0.113 0.000 1.210 437 T CA -0.962 61.116 62.100 -0.036 0.000 1.034 437 T CB 0.532 69.283 68.868 -0.195 0.000 1.537 437 T HN 0.205 nan 8.240 nan 0.000 0.492 438 W N 1.579 122.620 121.300 -0.431 0.000 2.093 438 W HA 0.477 5.137 4.660 -0.000 0.000 0.352 438 W C -0.424 175.967 176.519 -0.212 0.000 1.294 438 W CA -0.354 56.688 57.345 -0.504 0.000 1.290 438 W CB -0.262 28.597 29.460 -1.001 0.000 1.149 438 W HN 0.637 nan 8.180 nan 0.000 0.606 439 H N 1.198 120.286 119.070 0.031 0.000 3.177 439 H HA 0.299 4.855 4.556 -0.001 0.000 0.314 439 H C -1.348 174.015 175.328 0.058 0.000 1.059 439 H CA 0.053 56.051 56.048 -0.083 0.000 1.515 439 H CB 1.647 31.326 29.762 -0.137 0.000 1.672 439 H HN 0.492 nan 8.280 nan 0.000 0.514 440 S N 2.658 118.331 115.700 -0.045 0.000 2.851 440 S HA 0.912 5.382 4.470 -0.001 0.000 0.313 440 S C -1.392 173.205 174.600 -0.005 0.000 1.163 440 S CA -0.021 58.214 58.200 0.059 0.000 0.850 440 S CB 1.848 65.165 63.200 0.195 0.000 1.245 440 S HN 0.754 nan 8.310 nan 0.000 0.558 441 A N 0.292 123.197 122.820 0.141 0.000 2.475 441 A HA 0.905 5.225 4.320 -0.001 0.000 0.301 441 A C -0.307 177.389 177.584 0.186 0.000 1.059 441 A CA -0.198 51.810 52.037 -0.048 0.000 0.710 441 A CB 1.149 20.095 19.000 -0.090 0.000 1.288 441 A HN 1.247 nan 8.150 nan 0.000 0.408 442 A N 0.210 123.065 122.820 0.059 0.000 2.274 442 A HA 0.884 5.203 4.320 -0.001 0.000 0.297 442 A C 0.073 177.757 177.584 0.166 0.000 1.191 442 A CA -0.353 51.798 52.037 0.189 0.000 0.889 442 A CB 0.633 19.740 19.000 0.178 0.000 1.294 442 A HN 0.988 nan 8.150 nan 0.000 0.506 443 T N 0.534 115.200 114.554 0.188 0.000 3.050 443 T HA 0.580 4.929 4.350 -0.001 0.000 0.310 443 T C -0.486 174.297 174.700 0.138 0.000 0.978 443 T CA 0.186 62.411 62.100 0.208 0.000 1.013 443 T CB 1.110 70.126 68.868 0.247 0.000 1.000 443 T HN 1.124 nan 8.240 nan 0.000 0.447 444 A N 3.633 126.545 122.820 0.153 0.000 2.310 444 A HA 0.857 5.177 4.320 -0.001 0.000 0.299 444 A C -0.522 177.160 177.584 0.164 0.000 1.147 444 A CA -0.497 51.626 52.037 0.143 0.000 0.818 444 A CB 0.151 19.276 19.000 0.209 0.000 1.096 444 A HN 0.770 nan 8.150 nan 0.000 0.495 445 I N 1.814 122.438 120.570 0.089 0.000 2.418 445 I HA 0.336 4.506 4.170 -0.001 0.000 0.287 445 I C -1.189 174.907 176.117 -0.034 0.000 1.008 445 I CA 0.066 61.445 61.300 0.132 0.000 1.104 445 I CB 1.432 39.535 38.000 0.172 0.000 1.264 445 I HN 0.606 nan 8.210 nan 0.000 0.438 446 Y N 4.433 124.754 120.300 0.034 0.000 2.377 446 Y HA 0.641 5.190 4.550 -0.001 0.000 0.339 446 Y C -0.036 175.707 175.900 -0.262 0.000 1.011 446 Y CA -0.401 57.694 58.100 -0.008 0.000 1.093 446 Y CB 1.733 40.281 38.460 0.147 0.000 1.201 446 Y HN 0.480 nan 8.280 nan 0.000 0.455 447 c N 3.166 121.544 118.600 -0.370 0.000 2.802 447 c HA 0.420 4.990 4.570 -0.001 0.000 0.307 447 c C -0.398 173.023 174.090 -1.116 0.000 1.222 447 c CA -1.236 54.586 56.329 -0.846 0.000 1.580 447 c CB 1.649 43.864 42.510 -0.492 0.000 2.119 447 c HN 0.754 nan 8.230 nan 0.000 0.479 448 L N 4.119 124.464 121.223 -1.464 0.000 2.562 448 L HA 0.390 4.730 4.340 -0.001 0.000 0.271 448 L C -0.027 176.606 176.870 -0.394 0.000 1.167 448 L CA 1.250 55.579 54.840 -0.853 0.000 0.917 448 L CB -0.174 41.539 42.059 -0.576 0.000 1.187 448 L HN 0.768 nan 8.230 nan 0.000 0.482 449 M N 4.774 124.238 119.600 -0.227 0.000 2.234 449 M HA 0.681 5.161 4.480 -0.001 0.000 0.267 449 M C 0.028 176.303 176.300 -0.042 0.000 1.022 449 M CA -0.121 55.108 55.300 -0.118 0.000 0.993 449 M CB 1.235 33.762 32.600 -0.121 0.000 1.836 449 M HN 0.747 nan 8.290 nan 0.000 0.479 450 G N 2.070 110.860 108.800 -0.016 0.000 2.642 450 G HA2 -0.145 3.815 3.960 -0.001 0.000 0.231 450 G HA3 -0.145 3.815 3.960 -0.001 0.000 0.231 450 G C -0.907 174.018 174.900 0.042 0.000 1.338 450 G CA -0.060 45.046 45.100 0.010 0.000 0.883 450 G HN 1.097 nan 8.290 nan 0.000 0.570 451 S N -1.007 114.719 115.700 0.044 0.000 2.747 451 S HA 0.909 5.379 4.470 -0.001 0.000 0.300 451 S C 0.951 175.591 174.600 0.067 0.000 1.121 451 S CA 1.367 59.604 58.200 0.062 0.000 0.995 451 S CB 1.030 64.256 63.200 0.044 0.000 1.113 451 S HN 2.853 nan 8.310 nan 0.000 0.547 452 G N -0.088 108.757 108.800 0.076 0.000 2.464 452 G HA2 0.259 4.219 3.960 -0.001 0.000 0.216 452 G HA3 0.259 4.219 3.960 -0.001 0.000 0.216 452 G C -0.413 174.543 174.900 0.095 0.000 1.186 452 G CA 0.266 45.407 45.100 0.069 0.000 1.010 452 G HN 1.402 nan 8.290 nan 0.000 0.585 453 Q N -1.158 118.693 119.800 0.086 0.000 2.353 453 Q HA 0.838 5.178 4.340 -0.001 0.000 0.268 453 Q C 0.200 176.269 176.000 0.116 0.000 1.045 453 Q CA -0.194 55.669 55.803 0.100 0.000 0.811 453 Q CB 1.732 30.515 28.738 0.075 0.000 1.305 453 Q HN 2.005 nan 8.270 nan 0.000 0.447 454 L N 2.277 123.586 121.223 0.143 0.000 2.667 454 L HA -0.060 4.280 4.340 -0.001 0.000 0.278 454 L C 0.203 177.171 176.870 0.164 0.000 1.217 454 L CA 0.131 55.073 54.840 0.170 0.000 0.935 454 L CB 0.468 42.624 42.059 0.161 0.000 1.193 454 L HN 0.851 nan 8.230 nan 0.000 0.493 455 L N 5.411 126.751 121.223 0.195 0.000 2.362 455 L HA 0.232 4.572 4.340 -0.001 0.000 0.204 455 L C -0.110 176.962 176.870 0.338 0.000 1.060 455 L CA 0.847 55.795 54.840 0.179 0.000 0.827 455 L CB -0.445 41.656 42.059 0.070 0.000 1.027 455 L HN 0.595 nan 8.230 nan 0.000 0.474 456 W N 0.959 122.343 121.300 0.142 0.000 2.936 456 W HA 0.331 4.991 4.660 -0.000 0.000 0.338 456 W C -0.427 176.230 176.519 0.230 0.000 1.121 456 W CA -1.740 55.686 57.345 0.136 0.000 1.209 456 W CB 1.141 30.652 29.460 0.084 0.000 1.420 456 W HN 0.058 nan 8.180 nan 0.000 0.516 457 D N 0.906 121.398 120.400 0.154 0.000 2.388 457 D HA 0.462 5.102 4.640 -0.001 0.000 0.254 457 D C -0.581 175.719 176.300 -0.001 0.000 1.111 457 D CA -0.168 53.898 54.000 0.110 0.000 0.993 457 D CB 1.452 42.253 40.800 0.001 0.000 1.118 457 D HN 0.083 nan 8.370 nan 0.000 0.502 458 T N -0.415 114.198 114.554 0.099 0.000 2.888 458 T HA 0.538 4.888 4.350 -0.001 0.000 0.284 458 T C -0.123 174.571 174.700 -0.011 0.000 1.017 458 T CA -0.732 61.388 62.100 0.034 0.000 1.022 458 T CB 1.519 70.478 68.868 0.151 0.000 1.013 458 T HN 0.502 nan 8.240 nan 0.000 0.465 459 V N -0.256 119.630 119.914 -0.047 0.000 2.962 459 V HA 0.699 4.818 4.120 -0.001 0.000 0.313 459 V C 1.026 177.123 176.094 0.005 0.000 1.099 459 V CA -0.557 61.727 62.300 -0.027 0.000 0.971 459 V CB 1.380 33.162 31.823 -0.068 0.000 1.028 459 V HN 0.939 nan 8.190 nan 0.000 0.430 460 T N -1.465 113.114 114.554 0.042 0.000 3.043 460 T HA 0.245 4.595 4.350 -0.001 0.000 0.263 460 T C 1.736 176.469 174.700 0.055 0.000 1.094 460 T CA 1.510 63.666 62.100 0.094 0.000 1.127 460 T CB -0.251 68.758 68.868 0.235 0.000 0.905 460 T HN 2.588 nan 8.240 nan 0.000 0.490 461 G N 0.782 109.596 108.800 0.023 0.000 2.196 461 G HA2 -0.255 3.704 3.960 -0.001 0.000 0.268 461 G HA3 -0.255 3.704 3.960 -0.001 0.000 0.268 461 G C 0.156 175.056 174.900 -0.001 0.000 0.975 461 G CA 0.296 45.392 45.100 -0.006 0.000 0.648 461 G HN 0.772 nan 8.290 nan 0.000 0.538 462 V N 1.310 121.248 119.914 0.040 0.000 2.498 462 V HA 0.517 4.636 4.120 -0.001 0.000 0.279 462 V C 0.067 176.180 176.094 0.032 0.000 1.048 462 V CA -0.223 62.088 62.300 0.018 0.000 0.967 462 V CB 1.791 33.597 31.823 -0.027 0.000 0.988 462 V HN 0.375 nan 8.190 nan 0.000 0.473 463 D N 4.416 124.830 120.400 0.023 0.000 2.303 463 D HA 0.343 4.983 4.640 -0.001 0.000 0.236 463 D C 0.658 176.987 176.300 0.048 0.000 1.068 463 D CA -0.484 53.530 54.000 0.023 0.000 0.830 463 D CB 1.639 42.451 40.800 0.019 0.000 1.109 463 D HN 0.453 nan 8.370 nan 0.000 0.496 464 M N 2.574 122.170 119.600 -0.006 0.000 2.557 464 M HA 0.028 4.508 4.480 -0.001 0.000 0.259 464 M C 1.586 177.906 176.300 0.033 0.000 1.086 464 M CA 0.371 55.645 55.300 -0.045 0.000 1.096 464 M CB 0.168 32.552 32.600 -0.361 0.000 1.424 464 M HN 0.499 nan 8.290 nan 0.000 0.488 465 A N 0.433 123.273 122.820 0.034 0.000 2.169 465 A HA 0.196 4.515 4.320 -0.001 0.000 0.212 465 A C 1.186 178.826 177.584 0.095 0.000 1.153 465 A CA 0.288 52.356 52.037 0.052 0.000 0.756 465 A CB -0.147 18.868 19.000 0.025 0.000 0.813 465 A HN 0.338 nan 8.150 nan 0.000 0.471 466 L N 0.000 121.289 121.223 0.110 0.000 2.949 466 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 466 L CA 0.000 54.897 54.840 0.096 0.000 0.813 466 L CB 0.000 42.099 42.059 0.067 0.000 0.961 466 L HN 0.000 nan 8.230 nan 0.000 0.502