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 2qb9_1_B DATA FIRST_RESID 8 DATA SEQUENCE MLKAGVHFGH QTRYWNPKMK PFIFGARNKV HIINLEKTVP MFNEALAELN DATA SEQUENCE KIASRKGKIL FVGTKRAASE AVKDAALSCD QFFVNHRWLG GMLTNWKTVR DATA SEQUENCE QSIKRLKDLE TQSQDGTFDK LTKKEALMRT RELEKLENSL GGIKDMGGLP DATA SEQUENCE DALFVIDADH EHIAIKEANN LGIPVFAIVD TNSDPDGVDF VIPGNDDAIR DATA SEQUENCE AVTLYLGAVA ATVREGRS 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 8 M HA 0.000 nan 4.480 nan 0.000 0.227 8 M C 0.000 176.317 176.300 0.028 0.000 1.140 8 M CA 0.000 55.335 55.300 0.059 0.000 0.988 8 M CB 0.000 32.632 32.600 0.053 0.000 1.302 9 L N 2.552 123.777 121.223 0.003 0.000 2.085 9 L HA -0.226 4.114 4.340 -0.000 0.000 0.247 9 L C 1.895 178.761 176.870 -0.007 0.000 1.096 9 L CA 3.042 57.878 54.840 -0.006 0.000 0.845 9 L CB -0.725 41.320 42.059 -0.023 0.000 0.930 9 L HN 0.545 nan 8.230 nan 0.000 0.436 10 K N -0.432 119.947 120.400 -0.035 0.000 2.280 10 K HA -0.055 4.265 4.320 -0.000 0.000 0.202 10 K C 1.925 178.519 176.600 -0.010 0.000 1.047 10 K CA 1.038 57.304 56.287 -0.035 0.000 0.942 10 K CB -0.484 31.974 32.500 -0.070 0.000 0.739 10 K HN 0.573 nan 8.250 nan 0.000 0.457 11 A N 1.925 124.738 122.820 -0.012 0.000 1.948 11 A HA -0.124 4.196 4.320 -0.000 0.000 0.220 11 A C 2.108 179.814 177.584 0.204 0.000 1.177 11 A CA 1.703 53.804 52.037 0.106 0.000 0.636 11 A CB -1.050 18.036 19.000 0.144 0.000 0.815 11 A HN 0.408 nan 8.150 nan 0.000 0.449 12 G N -0.706 108.164 108.800 0.116 0.000 3.356 12 G HA2 0.368 4.328 3.960 -0.000 0.000 0.239 12 G HA3 0.368 4.328 3.960 -0.000 0.000 0.239 12 G C 0.009 174.980 174.900 0.119 0.000 1.252 12 G CA 0.600 45.768 45.100 0.114 0.000 1.611 12 G HN 0.520 nan 8.290 nan 0.000 0.580 13 V N 0.902 120.896 119.914 0.134 0.000 2.965 13 V HA 0.265 4.385 4.120 -0.000 0.000 0.403 13 V C 0.418 176.522 176.094 0.016 0.000 1.393 13 V CA -0.080 62.257 62.300 0.063 0.000 1.554 13 V CB -0.820 31.023 31.823 0.034 0.000 1.360 13 V HN 0.731 nan 8.190 nan 0.000 0.657 14 H N -0.620 118.262 119.070 -0.313 0.000 1.861 14 H HA -0.041 4.515 4.556 -0.000 0.000 0.121 14 H C 0.925 175.696 175.328 -0.929 0.000 0.908 14 H CA 0.694 56.396 56.048 -0.577 0.000 0.466 14 H CB -0.292 29.321 29.762 -0.248 0.000 0.372 14 H HN 0.423 nan 8.280 nan 0.000 0.255 15 F N 2.524 121.923 119.950 -0.919 0.000 1.383 15 F HA -0.175 4.352 4.527 -0.000 0.000 0.066 15 F C 1.139 176.660 175.800 -0.464 0.000 0.134 15 F CA 0.807 58.405 58.000 -0.670 0.000 0.284 15 F CB -1.696 37.133 39.000 -0.285 0.000 0.713 15 F HN 0.399 nan 8.300 nan 0.000 0.665 16 G N -0.889 108.165 108.800 0.422 0.000 2.611 16 G HA2 0.427 4.387 3.960 -0.000 0.000 0.273 16 G HA3 0.427 4.387 3.960 -0.000 0.000 0.273 16 G C -1.104 174.048 174.900 0.420 0.000 1.305 16 G CA 0.593 45.898 45.100 0.340 0.000 1.010 16 G HN 1.290 nan 8.290 nan 0.000 0.509 17 H N -2.622 116.588 119.070 0.233 0.000 2.888 17 H HA 0.365 4.921 4.556 -0.000 0.000 0.267 17 H C -1.062 174.380 175.328 0.190 0.000 1.482 17 H CA -0.372 55.789 56.048 0.188 0.000 1.165 17 H CB 0.493 30.324 29.762 0.115 0.000 1.866 17 H HN 0.494 nan 8.280 nan 0.000 0.599 18 Q N 0.222 119.876 119.800 -0.244 0.000 2.779 18 Q HA -0.142 4.198 4.340 -0.000 0.000 0.160 18 Q C 0.913 176.877 176.000 -0.061 0.000 1.477 18 Q CA 1.299 56.989 55.803 -0.187 0.000 0.547 18 Q CB -1.141 27.596 28.738 -0.002 0.000 0.695 18 Q HN 0.948 nan 8.270 nan 0.000 0.316 19 T N 1.581 115.994 114.554 -0.235 0.000 2.140 19 T HA -0.274 4.076 4.350 -0.000 0.000 0.191 19 T C 0.946 175.404 174.700 -0.402 0.000 1.738 19 T CA 2.263 64.169 62.100 -0.323 0.000 1.187 19 T CB 0.113 68.693 68.868 -0.480 0.000 0.864 19 T HN 0.553 nan 8.240 nan 0.000 0.385 20 R N -0.708 119.505 120.500 -0.478 0.000 2.569 20 R HA 0.197 4.537 4.340 -0.000 0.000 0.422 20 R C 1.390 177.802 176.300 0.187 0.000 0.980 20 R CA -0.064 55.869 56.100 -0.279 0.000 1.164 20 R CB -0.231 29.907 30.300 -0.269 0.000 1.520 20 R HN 0.546 nan 8.270 nan 0.000 0.567 21 Y N 0.846 121.323 120.300 0.295 0.000 2.263 21 Y HA -0.135 4.415 4.550 -0.000 0.000 0.292 21 Y C 1.639 177.813 175.900 0.458 0.000 1.130 21 Y CA 0.002 58.283 58.100 0.302 0.000 1.179 21 Y CB -0.686 37.859 38.460 0.143 0.000 0.998 21 Y HN 0.195 nan 8.280 nan 0.000 0.532 22 W N 1.757 123.224 121.300 0.278 0.000 2.682 22 W HA -0.372 4.288 4.660 -0.000 0.000 0.233 22 W C -0.253 176.321 176.519 0.092 0.000 0.789 22 W CA 0.547 57.981 57.345 0.147 0.000 1.334 22 W CB -1.248 28.277 29.460 0.108 0.000 1.231 22 W HN 0.380 nan 8.180 nan 0.000 0.536 23 N N 0.620 119.064 118.700 -0.427 0.000 2.718 23 N HA 0.203 4.943 4.740 -0.000 0.000 0.260 23 N C -2.404 172.598 175.510 -0.847 0.000 1.089 23 N CA -0.773 51.853 53.050 -0.706 0.000 1.021 23 N CB 1.599 39.934 38.487 -0.253 0.000 1.618 23 N HN -0.129 nan 8.380 nan 0.000 0.554 24 P HA -0.150 nan 4.420 nan 0.000 0.223 24 P C 0.418 177.591 177.300 -0.212 0.000 1.140 24 P CA 1.227 63.937 63.100 -0.650 0.000 0.783 24 P CB 0.224 31.659 31.700 -0.441 0.000 0.759 25 K N -1.651 118.635 120.400 -0.189 0.000 2.186 25 K HA 0.084 4.404 4.320 -0.000 0.000 0.202 25 K C 1.718 178.309 176.600 -0.016 0.000 1.052 25 K CA 0.931 57.170 56.287 -0.079 0.000 0.965 25 K CB -0.153 32.319 32.500 -0.047 0.000 0.746 25 K HN 0.085 nan 8.250 nan 0.000 0.457 26 M N 1.328 120.964 119.600 0.059 0.000 2.506 26 M HA -0.046 4.434 4.480 -0.000 0.000 0.260 26 M C 1.842 178.201 176.300 0.099 0.000 1.104 26 M CA 0.983 56.403 55.300 0.200 0.000 1.112 26 M CB -0.520 32.210 32.600 0.216 0.000 1.401 26 M HN 0.099 nan 8.290 nan 0.000 0.473 27 K N 1.613 122.096 120.400 0.138 0.000 2.097 27 K HA -0.212 4.108 4.320 -0.000 0.000 0.214 27 K C -1.113 175.447 176.600 -0.067 0.000 1.052 27 K CA 1.983 58.365 56.287 0.159 0.000 0.932 27 K CB -1.571 31.108 32.500 0.298 0.000 0.716 27 K HN 0.164 nan 8.250 nan 0.000 0.455 28 P HA -0.107 nan 4.420 nan 0.000 0.218 28 P C 0.747 177.813 177.300 -0.390 0.000 1.148 28 P CA 1.279 64.112 63.100 -0.446 0.000 0.822 28 P CB -0.090 31.159 31.700 -0.751 0.000 0.784 29 F N -1.866 118.103 119.950 0.032 0.000 2.776 29 F HA 0.193 4.720 4.527 -0.000 0.000 0.300 29 F C 1.258 177.088 175.800 0.049 0.000 1.116 29 F CA -0.636 57.381 58.000 0.029 0.000 1.375 29 F CB -0.976 38.031 39.000 0.012 0.000 1.109 29 F HN -0.194 nan 8.300 nan 0.000 0.585 30 I N 0.470 121.129 120.570 0.148 0.000 2.588 30 I HA -0.077 4.093 4.170 -0.000 0.000 0.283 30 I C 1.272 177.469 176.117 0.133 0.000 1.119 30 I CA -0.215 61.155 61.300 0.118 0.000 1.419 30 I CB 0.694 38.700 38.000 0.010 0.000 1.394 30 I HN 0.038 nan 8.210 nan 0.000 0.562 31 F N 5.423 125.392 119.950 0.032 0.000 2.044 31 F HA 0.357 4.883 4.527 -0.000 0.000 0.287 31 F C 1.067 176.868 175.800 0.002 0.000 1.155 31 F CA 1.003 59.016 58.000 0.022 0.000 1.152 31 F CB -0.198 38.819 39.000 0.028 0.000 1.013 31 F HN 0.364 nan 8.300 nan 0.000 0.478 32 G N -0.587 108.108 108.800 -0.174 0.000 2.667 32 G HA2 0.560 4.520 3.960 -0.000 0.000 0.294 32 G HA3 0.560 4.520 3.960 -0.000 0.000 0.294 32 G C -1.813 173.079 174.900 -0.012 0.000 1.467 32 G CA -0.416 44.507 45.100 -0.295 0.000 0.852 32 G HN 0.544 nan 8.290 nan 0.000 0.521 33 A N 0.648 123.432 122.820 -0.060 0.000 2.313 33 A HA 0.980 5.300 4.320 -0.000 0.000 0.261 33 A C 0.598 178.145 177.584 -0.061 0.000 1.090 33 A CA 0.178 52.183 52.037 -0.054 0.000 0.807 33 A CB 0.529 19.442 19.000 -0.146 0.000 1.055 33 A HN 1.733 nan 8.150 nan 0.000 0.492 34 R N 0.071 120.523 120.500 -0.080 0.000 2.833 34 R HA 0.275 4.615 4.340 -0.000 0.000 0.259 34 R C -0.506 175.741 176.300 -0.087 0.000 1.047 34 R CA -0.190 55.867 56.100 -0.072 0.000 0.916 34 R CB 0.005 30.277 30.300 -0.046 0.000 1.259 34 R HN 0.832 nan 8.270 nan 0.000 0.482 35 N N 1.548 120.201 118.700 -0.078 0.000 2.698 35 N HA -0.270 4.470 4.740 -0.000 0.000 0.258 35 N C -0.856 174.603 175.510 -0.084 0.000 0.978 35 N CA 1.420 54.427 53.050 -0.072 0.000 0.777 35 N CB -0.391 38.059 38.487 -0.063 0.000 0.907 35 N HN 0.755 nan 8.380 nan 0.000 0.543 36 K N -2.686 117.648 120.400 -0.110 0.000 3.281 36 K HA -0.183 4.137 4.320 -0.000 0.000 0.295 36 K C -0.919 175.560 176.600 -0.202 0.000 1.233 36 K CA 0.908 57.111 56.287 -0.141 0.000 0.866 36 K CB -1.417 31.023 32.500 -0.101 0.000 1.265 36 K HN 0.284 nan 8.250 nan 0.000 0.482 37 V N 1.028 120.809 119.914 -0.221 0.000 2.915 37 V HA 0.290 4.410 4.120 -0.000 0.000 0.282 37 V C -1.181 174.800 176.094 -0.188 0.000 1.445 37 V CA -0.938 61.193 62.300 -0.281 0.000 0.953 37 V CB 1.185 32.955 31.823 -0.089 0.000 1.140 37 V HN 0.392 nan 8.190 nan 0.000 0.440 38 H N 6.513 125.556 119.070 -0.045 0.000 2.603 38 H HA 0.755 5.311 4.556 -0.000 0.000 0.370 38 H C -0.129 175.247 175.328 0.079 0.000 1.225 38 H CA -0.985 55.051 56.048 -0.019 0.000 1.410 38 H CB 0.399 30.114 29.762 -0.078 0.000 1.495 38 H HN 0.527 nan 8.280 nan 0.000 0.602 39 I N 0.863 121.614 120.570 0.302 0.000 2.797 39 I HA 0.282 4.452 4.170 -0.000 0.000 0.307 39 I C 0.485 176.774 176.117 0.286 0.000 1.033 39 I CA -1.036 60.436 61.300 0.286 0.000 1.071 39 I CB 1.484 39.643 38.000 0.266 0.000 1.255 39 I HN 0.568 nan 8.210 nan 0.000 0.445 40 I N 2.445 123.137 120.570 0.203 0.000 2.395 40 I HA 0.121 4.290 4.170 -0.000 0.000 0.289 40 I C 0.593 176.817 176.117 0.178 0.000 1.023 40 I CA -0.290 61.114 61.300 0.174 0.000 1.350 40 I CB 0.197 38.266 38.000 0.115 0.000 1.409 40 I HN 0.484 nan 8.210 nan 0.000 0.507 41 N N 6.116 124.961 118.700 0.242 0.000 2.744 41 N HA 0.118 4.858 4.740 -0.000 0.000 0.290 41 N C 1.007 176.587 175.510 0.116 0.000 1.206 41 N CA -0.001 53.204 53.050 0.259 0.000 1.119 41 N CB 0.146 38.799 38.487 0.275 0.000 1.449 41 N HN 0.562 nan 8.380 nan 0.000 0.514 42 L N 1.226 122.471 121.223 0.038 0.000 2.129 42 L HA -0.229 4.111 4.340 -0.000 0.000 0.212 42 L C 1.983 178.882 176.870 0.049 0.000 1.087 42 L CA 1.082 55.943 54.840 0.035 0.000 0.757 42 L CB -0.490 41.615 42.059 0.078 0.000 0.896 42 L HN 0.594 nan 8.230 nan 0.000 0.434 43 E N 0.758 121.000 120.200 0.070 0.000 2.219 43 E HA -0.278 4.071 4.350 -0.000 0.000 0.198 43 E C 1.756 178.405 176.600 0.081 0.000 0.998 43 E CA 1.324 57.776 56.400 0.087 0.000 0.818 43 E CB -0.206 29.562 29.700 0.114 0.000 0.741 43 E HN 0.334 nan 8.360 nan 0.000 0.477 44 K N 0.443 120.889 120.400 0.077 0.000 2.355 44 K HA 0.107 4.427 4.320 -0.000 0.000 0.198 44 K C 1.623 178.221 176.600 -0.004 0.000 1.039 44 K CA 0.405 56.735 56.287 0.072 0.000 1.075 44 K CB 0.427 33.005 32.500 0.132 0.000 0.870 44 K HN -0.048 nan 8.250 nan 0.000 0.540 45 T N -0.245 114.252 114.554 -0.096 0.000 2.978 45 T HA -0.084 4.266 4.350 -0.000 0.000 0.262 45 T C 1.721 176.119 174.700 -0.503 0.000 1.063 45 T CA 1.077 62.953 62.100 -0.374 0.000 1.140 45 T CB -0.088 68.471 68.868 -0.514 0.000 0.886 45 T HN 0.119 nan 8.240 nan 0.000 0.470 46 V N 2.752 122.596 119.914 -0.116 0.000 2.282 46 V HA -0.101 4.019 4.120 -0.000 0.000 0.249 46 V C -0.882 175.320 176.094 0.179 0.000 1.057 46 V CA 1.696 64.131 62.300 0.225 0.000 1.032 46 V CB -1.364 30.604 31.823 0.241 0.000 0.645 46 V HN 0.298 nan 8.190 nan 0.000 0.447 47 P HA -0.140 nan 4.420 nan 0.000 0.215 47 P C 2.123 179.495 177.300 0.119 0.000 1.153 47 P CA 2.336 65.498 63.100 0.104 0.000 0.853 47 P CB -0.231 31.514 31.700 0.074 0.000 0.788 48 M N -3.624 116.002 119.600 0.043 0.000 2.229 48 M HA -0.078 4.401 4.480 -0.000 0.000 0.264 48 M C 1.715 178.146 176.300 0.218 0.000 1.063 48 M CA 1.633 56.977 55.300 0.074 0.000 1.114 48 M CB -1.290 31.261 32.600 -0.081 0.000 1.387 48 M HN -0.165 nan 8.290 nan 0.000 0.420 49 F N 2.560 122.614 119.950 0.173 0.000 2.065 49 F HA -0.235 4.291 4.527 -0.000 0.000 0.298 49 F C 2.455 178.410 175.800 0.258 0.000 1.112 49 F CA 1.475 59.635 58.000 0.268 0.000 1.212 49 F CB -1.082 38.022 39.000 0.173 0.000 0.975 49 F HN 0.288 nan 8.300 nan 0.000 0.476 50 N N -0.290 118.631 118.700 0.370 0.000 2.178 50 N HA -0.140 4.600 4.740 -0.000 0.000 0.189 50 N C 1.872 177.486 175.510 0.173 0.000 1.048 50 N CA 0.854 54.028 53.050 0.206 0.000 0.855 50 N CB -1.053 37.527 38.487 0.155 0.000 1.028 50 N HN 0.179 nan 8.380 nan 0.000 0.441 51 E N 1.380 121.696 120.200 0.194 0.000 2.172 51 E HA -0.272 4.078 4.350 -0.000 0.000 0.213 51 E C 1.760 178.534 176.600 0.290 0.000 1.051 51 E CA 1.759 58.292 56.400 0.221 0.000 0.860 51 E CB -0.187 29.649 29.700 0.227 0.000 0.755 51 E HN 0.365 nan 8.360 nan 0.000 0.462 52 A N 0.501 123.527 122.820 0.343 0.000 1.845 52 A HA -0.189 4.131 4.320 -0.000 0.000 0.215 52 A C 2.253 179.766 177.584 -0.118 0.000 1.195 52 A CA 1.590 53.800 52.037 0.288 0.000 0.616 52 A CB -0.730 18.537 19.000 0.445 0.000 0.832 52 A HN 0.247 nan 8.150 nan 0.000 0.443 53 L N -0.251 120.911 121.223 -0.100 0.000 2.131 53 L HA -0.098 4.242 4.340 -0.000 0.000 0.210 53 L C 2.868 179.616 176.870 -0.202 0.000 1.092 53 L CA 1.639 56.319 54.840 -0.268 0.000 0.759 53 L CB -0.818 41.097 42.059 -0.240 0.000 0.903 53 L HN 0.408 nan 8.230 nan 0.000 0.435 54 A N -0.983 121.792 122.820 -0.075 0.000 2.125 54 A HA -0.122 4.198 4.320 -0.000 0.000 0.219 54 A C 2.009 179.562 177.584 -0.052 0.000 1.156 54 A CA 1.233 53.248 52.037 -0.036 0.000 0.671 54 A CB -0.266 18.756 19.000 0.037 0.000 0.794 54 A HN 0.390 nan 8.150 nan 0.000 0.459 55 E N -0.859 119.275 120.200 -0.110 0.000 2.452 55 E HA 0.084 4.434 4.350 -0.000 0.000 0.197 55 E C 1.428 177.903 176.600 -0.209 0.000 1.022 55 E CA 0.138 56.476 56.400 -0.103 0.000 0.890 55 E CB -0.166 29.476 29.700 -0.097 0.000 0.918 55 E HN 0.483 nan 8.360 nan 0.000 0.496 56 L N 2.541 123.542 121.223 -0.369 0.000 2.034 56 L HA -0.112 4.228 4.340 -0.000 0.000 0.203 56 L C 2.109 178.857 176.870 -0.204 0.000 1.074 56 L CA 1.498 56.095 54.840 -0.404 0.000 0.748 56 L CB -1.160 40.561 42.059 -0.563 0.000 0.905 56 L HN 0.168 nan 8.230 nan 0.000 0.439 57 N N 0.024 118.621 118.700 -0.171 0.000 2.132 57 N HA -0.284 4.456 4.740 -0.000 0.000 0.191 57 N C 1.761 177.232 175.510 -0.065 0.000 1.015 57 N CA 1.502 54.489 53.050 -0.105 0.000 0.864 57 N CB -0.460 37.973 38.487 -0.090 0.000 1.006 57 N HN 0.277 nan 8.380 nan 0.000 0.430 58 K N 1.200 121.566 120.400 -0.057 0.000 1.980 58 K HA -0.175 4.145 4.320 -0.000 0.000 0.223 58 K C 2.136 178.730 176.600 -0.010 0.000 1.052 58 K CA 2.201 58.475 56.287 -0.021 0.000 0.974 58 K CB -0.450 32.048 32.500 -0.004 0.000 0.734 58 K HN 0.420 nan 8.250 nan 0.000 0.447 59 I N -0.616 119.952 120.570 -0.004 0.000 2.676 59 I HA -0.010 4.159 4.170 -0.000 0.000 0.259 59 I C 2.142 178.266 176.117 0.012 0.000 1.194 59 I CA 1.354 62.664 61.300 0.016 0.000 1.473 59 I CB -0.820 37.204 38.000 0.041 0.000 1.096 59 I HN 0.064 nan 8.210 nan 0.000 0.443 60 A N 0.575 123.387 122.820 -0.013 0.000 2.121 60 A HA -0.071 4.249 4.320 -0.000 0.000 0.218 60 A C 2.383 179.962 177.584 -0.008 0.000 1.154 60 A CA 1.440 53.472 52.037 -0.009 0.000 0.679 60 A CB -0.907 18.066 19.000 -0.044 0.000 0.795 60 A HN 0.464 nan 8.150 nan 0.000 0.458 61 S N 0.243 115.936 115.700 -0.011 0.000 2.387 61 S HA -0.154 4.316 4.470 -0.000 0.000 0.230 61 S C 0.794 175.394 174.600 -0.001 0.000 1.035 61 S CA 1.582 59.776 58.200 -0.010 0.000 1.014 61 S CB -0.212 62.984 63.200 -0.008 0.000 0.836 61 S HN 0.722 nan 8.310 nan 0.000 0.466 62 R N 1.447 121.952 120.500 0.009 0.000 2.575 62 R HA 0.428 4.768 4.340 -0.000 0.000 0.281 62 R C -0.361 175.957 176.300 0.030 0.000 1.272 62 R CA -0.395 55.715 56.100 0.016 0.000 1.417 62 R CB -0.547 29.763 30.300 0.017 0.000 1.121 62 R HN 0.025 nan 8.270 nan 0.000 0.583 63 K N 0.871 121.287 120.400 0.026 0.000 3.100 63 K HA -0.200 4.120 4.320 -0.000 0.000 0.261 63 K C 0.309 176.962 176.600 0.088 0.000 0.920 63 K CA 0.961 57.274 56.287 0.043 0.000 0.683 63 K CB -1.369 31.162 32.500 0.052 0.000 1.349 63 K HN 0.960 nan 8.250 nan 0.000 0.473 64 G N 2.003 110.846 108.800 0.072 0.000 2.101 64 G HA2 -0.174 3.785 3.960 -0.000 0.000 0.262 64 G HA3 -0.174 3.785 3.960 -0.000 0.000 0.262 64 G C 0.302 175.326 174.900 0.207 0.000 1.041 64 G CA -0.170 44.993 45.100 0.104 0.000 1.002 64 G HN 0.179 nan 8.290 nan 0.000 0.403 65 K N 3.494 124.045 120.400 0.250 0.000 2.081 65 K HA 0.038 4.358 4.320 -0.000 0.000 0.230 65 K C 0.311 177.138 176.600 0.378 0.000 1.199 65 K CA -0.011 56.531 56.287 0.424 0.000 1.130 65 K CB 0.307 32.896 32.500 0.148 0.000 1.386 65 K HN 0.314 nan 8.250 nan 0.000 0.280 66 I N 3.213 124.075 120.570 0.485 0.000 2.301 66 I HA 0.177 4.347 4.170 -0.000 0.000 0.292 66 I C 0.419 176.944 176.117 0.679 0.000 1.046 66 I CA -0.670 60.896 61.300 0.443 0.000 1.282 66 I CB 0.241 38.473 38.000 0.388 0.000 1.409 66 I HN 0.246 nan 8.210 nan 0.000 0.484 67 L N 6.910 128.430 121.223 0.495 0.000 2.259 67 L HA 0.361 4.700 4.340 -0.000 0.000 0.288 67 L C -0.673 176.519 176.870 0.537 0.000 1.051 67 L CA -0.522 54.640 54.840 0.536 0.000 0.824 67 L CB 0.460 42.712 42.059 0.322 0.000 1.206 67 L HN 0.286 nan 8.230 nan 0.000 0.429 68 F N 3.949 124.119 119.950 0.367 0.000 2.420 68 F HA 0.312 4.839 4.527 -0.000 0.000 0.352 68 F C 0.303 176.299 175.800 0.328 0.000 1.108 68 F CA -0.580 57.648 58.000 0.380 0.000 1.162 68 F CB 1.096 40.320 39.000 0.373 0.000 1.118 68 F HN 0.003 nan 8.300 nan 0.000 0.510 69 V N 1.778 121.912 119.914 0.367 0.000 2.495 69 V HA 0.895 5.015 4.120 -0.000 0.000 0.298 69 V C 0.170 176.406 176.094 0.237 0.000 1.031 69 V CA -0.903 61.565 62.300 0.280 0.000 0.871 69 V CB 1.446 33.337 31.823 0.114 0.000 0.988 69 V HN 0.909 nan 8.190 nan 0.000 0.432 70 G N 1.686 110.652 108.800 0.277 0.000 3.332 70 G HA2 0.323 4.283 3.960 -0.000 0.000 0.300 70 G HA3 0.323 4.283 3.960 -0.000 0.000 0.300 70 G C 0.059 175.128 174.900 0.281 0.000 2.973 70 G CA 0.079 45.331 45.100 0.253 0.000 0.684 70 G HN 0.567 nan 8.290 nan 0.000 0.317 71 T N 0.866 115.598 114.554 0.297 0.000 2.942 71 T HA 0.005 4.355 4.350 -0.000 0.000 0.265 71 T C 1.466 176.332 174.700 0.275 0.000 1.062 71 T CA 0.746 63.034 62.100 0.313 0.000 1.139 71 T CB -0.134 68.922 68.868 0.315 0.000 0.883 71 T HN 0.732 nan 8.240 nan 0.000 0.468 72 K N 2.393 122.943 120.400 0.250 0.000 2.569 72 K HA 0.022 4.342 4.320 -0.000 0.000 0.280 72 K C 1.123 177.773 176.600 0.084 0.000 0.984 72 K CA -0.199 56.118 56.287 0.050 0.000 1.064 72 K CB 0.699 33.187 32.500 -0.020 0.000 0.866 72 K HN -0.140 nan 8.250 nan 0.000 0.492 73 R N 3.411 123.938 120.500 0.045 0.000 2.196 73 R HA -0.318 4.022 4.340 -0.000 0.000 0.244 73 R C 2.043 178.391 176.300 0.080 0.000 1.121 73 R CA 2.755 58.894 56.100 0.065 0.000 0.930 73 R CB -1.284 29.039 30.300 0.037 0.000 0.890 73 R HN 0.930 nan 8.270 nan 0.000 0.435 74 A N -0.146 122.713 122.820 0.064 0.000 1.837 74 A HA -0.149 4.171 4.320 -0.000 0.000 0.216 74 A C 2.450 180.087 177.584 0.088 0.000 1.210 74 A CA 2.970 55.048 52.037 0.067 0.000 0.632 74 A CB -1.616 17.418 19.000 0.057 0.000 0.843 74 A HN 0.629 nan 8.150 nan 0.000 0.448 75 A N -1.077 121.807 122.820 0.106 0.000 1.927 75 A HA -0.208 4.112 4.320 -0.000 0.000 0.220 75 A C 2.433 180.110 177.584 0.155 0.000 1.185 75 A CA 2.685 54.804 52.037 0.137 0.000 0.639 75 A CB -1.337 17.761 19.000 0.164 0.000 0.820 75 A HN 0.748 nan 8.150 nan 0.000 0.451 76 S N -0.653 115.153 115.700 0.177 0.000 2.434 76 S HA -0.328 4.142 4.470 -0.000 0.000 0.240 76 S C 1.969 176.666 174.600 0.163 0.000 1.052 76 S CA 2.123 60.454 58.200 0.218 0.000 1.198 76 S CB -0.527 62.821 63.200 0.247 0.000 1.124 76 S HN 0.688 nan 8.310 nan 0.000 0.426 77 E N -0.019 120.253 120.200 0.121 0.000 2.396 77 E HA -0.131 4.219 4.350 -0.000 0.000 0.200 77 E C 1.735 178.347 176.600 0.020 0.000 1.023 77 E CA 0.850 57.290 56.400 0.066 0.000 0.857 77 E CB -0.236 29.499 29.700 0.058 0.000 0.775 77 E HN 0.592 nan 8.360 nan 0.000 0.525 78 A N -0.216 122.627 122.820 0.039 0.000 1.901 78 A HA -0.000 4.320 4.320 -0.000 0.000 0.210 78 A C 2.250 179.818 177.584 -0.026 0.000 1.208 78 A CA 0.488 52.531 52.037 0.010 0.000 0.644 78 A CB -0.248 18.780 19.000 0.048 0.000 0.863 78 A HN 0.163 nan 8.150 nan 0.000 0.454 79 V N 2.167 122.108 119.914 0.044 0.000 2.380 79 V HA -0.374 3.746 4.120 -0.000 0.000 0.251 79 V C 2.444 178.356 176.094 -0.304 0.000 1.063 79 V CA 2.472 64.798 62.300 0.044 0.000 1.055 79 V CB -1.294 30.698 31.823 0.281 0.000 0.657 79 V HN 0.829 nan 8.190 nan 0.000 0.455 80 K N 1.155 121.276 120.400 -0.464 0.000 2.160 80 K HA -0.239 4.080 4.320 -0.000 0.000 0.206 80 K C 1.306 177.444 176.600 -0.770 0.000 1.047 80 K CA 2.284 57.919 56.287 -1.087 0.000 0.930 80 K CB -0.489 31.709 32.500 -0.503 0.000 0.720 80 K HN 0.596 nan 8.250 nan 0.000 0.450 81 D N 1.368 121.520 120.400 -0.413 0.000 2.297 81 D HA 0.056 4.696 4.640 -0.000 0.000 0.233 81 D C 2.138 178.266 176.300 -0.287 0.000 1.056 81 D CA 0.918 54.743 54.000 -0.292 0.000 0.938 81 D CB -0.361 40.333 40.800 -0.177 0.000 1.048 81 D HN 0.202 nan 8.370 nan 0.000 0.442 82 A N 1.200 123.888 122.820 -0.219 0.000 1.884 82 A HA -0.183 4.137 4.320 -0.000 0.000 0.219 82 A C 2.239 179.598 177.584 -0.375 0.000 1.197 82 A CA 2.547 54.457 52.037 -0.212 0.000 0.637 82 A CB -1.329 17.611 19.000 -0.101 0.000 0.827 82 A HN 0.279 nan 8.150 nan 0.000 0.450 83 A N -1.461 121.065 122.820 -0.489 0.000 2.216 83 A HA 0.206 4.526 4.320 -0.000 0.000 0.214 83 A C 1.986 179.216 177.584 -0.590 0.000 1.160 83 A CA 1.376 52.863 52.037 -0.917 0.000 0.725 83 A CB -0.395 18.242 19.000 -0.606 0.000 0.784 83 A HN 0.804 nan 8.150 nan 0.000 0.472 84 L N -2.115 118.841 121.223 -0.446 0.000 2.642 84 L HA 0.238 4.577 4.340 -0.000 0.000 0.233 84 L C 0.893 177.604 176.870 -0.265 0.000 1.077 84 L CA 0.416 55.064 54.840 -0.320 0.000 0.879 84 L CB 0.391 42.228 42.059 -0.369 0.000 1.151 84 L HN 0.095 nan 8.230 nan 0.000 0.495 85 S N 0.546 116.087 115.700 -0.266 0.000 3.033 85 S HA 0.162 4.632 4.470 -0.000 0.000 0.258 85 S C -0.193 174.294 174.600 -0.189 0.000 1.207 85 S CA 0.232 58.313 58.200 -0.198 0.000 1.248 85 S CB -1.304 61.792 63.200 -0.174 0.000 0.932 85 S HN 0.569 nan 8.310 nan 0.000 0.472 86 C N -0.016 119.160 119.300 -0.207 0.000 2.948 86 C HA 0.158 4.618 4.460 -0.000 0.000 0.328 86 C C -1.191 173.671 174.990 -0.212 0.000 1.289 86 C CA -0.982 57.928 59.018 -0.182 0.000 1.200 86 C CB 0.202 27.840 27.740 -0.171 0.000 1.341 86 C HN 0.379 nan 8.230 nan 0.000 0.462 87 D N 2.211 122.508 120.400 -0.173 0.000 2.736 87 D HA 0.363 5.003 4.640 -0.000 0.000 0.228 87 D C 0.234 176.378 176.300 -0.261 0.000 1.077 87 D CA 1.016 54.890 54.000 -0.210 0.000 1.096 87 D CB -0.048 40.683 40.800 -0.115 0.000 1.138 87 D HN 0.554 nan 8.370 nan 0.000 0.461 88 Q N 0.001 119.571 119.800 -0.384 0.000 2.587 88 Q HA 0.662 5.002 4.340 -0.000 0.000 0.293 88 Q C -1.043 174.638 176.000 -0.533 0.000 1.083 88 Q CA -0.901 54.728 55.803 -0.290 0.000 0.792 88 Q CB 1.208 29.803 28.738 -0.237 0.000 1.484 88 Q HN 0.069 nan 8.270 nan 0.000 0.446 89 F N 0.663 120.717 119.950 0.174 0.000 2.563 89 F HA 0.693 5.220 4.527 -0.000 0.000 0.316 89 F C -0.760 175.229 175.800 0.315 0.000 1.076 89 F CA -1.049 57.075 58.000 0.206 0.000 0.921 89 F CB 1.413 40.517 39.000 0.173 0.000 1.209 89 F HN 0.551 nan 8.300 nan 0.000 0.462 90 F N -0.053 120.046 119.950 0.248 0.000 2.563 90 F HA 0.931 5.457 4.527 -0.000 0.000 0.316 90 F C -1.674 174.269 175.800 0.240 0.000 1.076 90 F CA -1.443 56.697 58.000 0.233 0.000 0.921 90 F CB 1.703 40.752 39.000 0.081 0.000 1.209 90 F HN 0.172 nan 8.300 nan 0.000 0.462 91 V N 3.370 123.430 119.914 0.245 0.000 2.509 91 V HA 0.266 4.385 4.120 -0.000 0.000 0.289 91 V C -0.999 175.281 176.094 0.310 0.000 1.026 91 V CA -0.720 61.672 62.300 0.153 0.000 0.872 91 V CB 1.254 33.237 31.823 0.267 0.000 1.017 91 V HN 0.886 nan 8.190 nan 0.000 0.436 92 N N 1.020 119.906 118.700 0.310 0.000 2.241 92 N HA 0.207 4.947 4.740 -0.000 0.000 0.238 92 N C -0.319 175.486 175.510 0.490 0.000 1.244 92 N CA -0.344 52.938 53.050 0.386 0.000 0.880 92 N CB 0.229 38.961 38.487 0.408 0.000 1.179 92 N HN 0.609 nan 8.380 nan 0.000 0.513 93 H N 2.008 121.169 119.070 0.151 0.000 2.970 93 H HA 0.362 4.917 4.556 -0.000 0.000 0.315 93 H C -0.427 174.959 175.328 0.096 0.000 0.992 93 H CA -0.836 55.281 56.048 0.115 0.000 1.363 93 H CB 1.031 30.839 29.762 0.076 0.000 1.532 93 H HN 0.155 nan 8.280 nan 0.000 0.514 94 R N 1.621 122.200 120.500 0.132 0.000 2.193 94 R HA -0.237 4.103 4.340 -0.000 0.000 0.295 94 R C -0.907 175.473 176.300 0.134 0.000 1.096 94 R CA 0.204 56.369 56.100 0.108 0.000 1.042 94 R CB -1.656 28.671 30.300 0.045 0.000 2.840 94 R HN 0.675 nan 8.270 nan 0.000 0.515 95 W N 5.487 126.786 121.300 -0.002 0.000 2.712 95 W HA 0.101 4.761 4.660 -0.000 0.000 0.345 95 W C 0.600 177.099 176.519 -0.034 0.000 1.424 95 W CA -0.106 57.230 57.345 -0.015 0.000 1.375 95 W CB 0.269 29.706 29.460 -0.039 0.000 1.483 95 W HN 0.498 nan 8.180 nan 0.000 0.561 96 L N 5.120 126.126 121.223 -0.361 0.000 2.554 96 L HA -0.034 4.305 4.340 -0.000 0.000 0.293 96 L C 1.333 178.004 176.870 -0.333 0.000 1.252 96 L CA 0.912 55.559 54.840 -0.322 0.000 0.862 96 L CB -0.493 41.339 42.059 -0.378 0.000 1.113 96 L HN 0.638 nan 8.230 nan 0.000 0.510 97 G N 1.206 109.928 108.800 -0.130 0.000 2.508 97 G HA2 0.416 4.376 3.960 -0.000 0.000 0.301 97 G HA3 0.416 4.376 3.960 -0.000 0.000 0.301 97 G C 0.850 175.706 174.900 -0.073 0.000 0.965 97 G CA 0.398 45.483 45.100 -0.024 0.000 1.339 97 G HN 1.152 nan 8.290 nan 0.000 0.455 98 G N 2.815 111.570 108.800 -0.075 0.000 2.179 98 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.220 98 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.220 98 G C 1.307 176.113 174.900 -0.156 0.000 0.990 98 G CA 0.524 45.597 45.100 -0.045 0.000 0.646 98 G HN 1.142 nan 8.290 nan 0.000 0.517 99 M N -1.234 118.110 119.600 -0.426 0.000 2.530 99 M HA 0.354 4.834 4.480 -0.000 0.000 0.261 99 M C 1.938 178.158 176.300 -0.133 0.000 1.067 99 M CA 1.616 56.686 55.300 -0.382 0.000 1.071 99 M CB -0.239 31.998 32.600 -0.606 0.000 1.405 99 M HN 0.173 nan 8.290 nan 0.000 0.478 100 L N -0.509 120.703 121.223 -0.018 0.000 2.433 100 L HA 0.144 4.484 4.340 -0.000 0.000 0.200 100 L C 2.643 179.631 176.870 0.197 0.000 1.059 100 L CA 1.438 56.403 54.840 0.208 0.000 0.835 100 L CB -0.444 41.870 42.059 0.424 0.000 1.076 100 L HN 0.383 nan 8.230 nan 0.000 0.481 101 T N -1.325 113.333 114.554 0.173 0.000 2.937 101 T HA -0.062 4.288 4.350 -0.000 0.000 0.260 101 T C 1.266 176.036 174.700 0.117 0.000 1.051 101 T CA 0.684 62.862 62.100 0.130 0.000 1.141 101 T CB -0.122 68.814 68.868 0.113 0.000 0.879 101 T HN 0.076 nan 8.240 nan 0.000 0.459 102 N N 0.418 119.170 118.700 0.086 0.000 2.466 102 N HA 0.084 4.824 4.740 -0.000 0.000 0.251 102 N C 0.597 176.141 175.510 0.056 0.000 1.164 102 N CA -0.361 52.721 53.050 0.053 0.000 0.888 102 N CB -0.676 37.810 38.487 -0.002 0.000 1.177 102 N HN 0.540 nan 8.380 nan 0.000 0.498 103 W N 2.025 123.293 121.300 -0.052 0.000 2.315 103 W HA -0.323 4.337 4.660 -0.000 0.000 0.323 103 W C 2.089 178.575 176.519 -0.055 0.000 1.233 103 W CA 2.915 60.222 57.345 -0.064 0.000 1.267 103 W CB -0.049 29.379 29.460 -0.054 0.000 1.160 103 W HN 0.283 nan 8.180 nan 0.000 0.474 104 K N -1.595 118.969 120.400 0.273 0.000 2.097 104 K HA -0.289 4.031 4.320 -0.000 0.000 0.214 104 K C 1.675 178.213 176.600 -0.104 0.000 1.052 104 K CA 2.641 59.003 56.287 0.125 0.000 0.932 104 K CB -1.418 31.162 32.500 0.134 0.000 0.716 104 K HN 0.129 nan 8.250 nan 0.000 0.455 105 T N 0.479 114.974 114.554 -0.100 0.000 2.937 105 T HA 0.020 4.370 4.350 -0.000 0.000 0.260 105 T C 2.027 176.597 174.700 -0.217 0.000 1.051 105 T CA 0.970 62.992 62.100 -0.130 0.000 1.141 105 T CB -0.016 68.803 68.868 -0.081 0.000 0.879 105 T HN 0.090 nan 8.240 nan 0.000 0.459 106 V N 2.857 122.599 119.914 -0.286 0.000 2.379 106 V HA -0.190 3.930 4.120 -0.000 0.000 0.245 106 V C 2.614 178.411 176.094 -0.496 0.000 1.044 106 V CA 1.924 64.012 62.300 -0.353 0.000 1.036 106 V CB -0.698 30.913 31.823 -0.353 0.000 0.664 106 V HN 0.511 nan 8.190 nan 0.000 0.453 107 R N 0.956 120.949 120.500 -0.846 0.000 2.117 107 R HA -0.232 4.107 4.340 -0.000 0.000 0.243 107 R C 1.999 177.999 176.300 -0.499 0.000 1.143 107 R CA 1.722 57.239 56.100 -0.972 0.000 0.968 107 R CB -0.801 28.403 30.300 -1.826 0.000 0.863 107 R HN 0.390 nan 8.270 nan 0.000 0.444 108 Q N 1.001 120.576 119.800 -0.375 0.000 2.197 108 Q HA -0.108 4.231 4.340 -0.000 0.000 0.207 108 Q C 2.200 178.091 176.000 -0.182 0.000 0.984 108 Q CA 2.050 57.721 55.803 -0.220 0.000 0.869 108 Q CB -0.344 28.296 28.738 -0.163 0.000 0.906 108 Q HN 0.522 nan 8.270 nan 0.000 0.426 109 S N 0.764 116.341 115.700 -0.205 0.000 2.368 109 S HA -0.039 4.431 4.470 -0.000 0.000 0.224 109 S C 2.110 176.623 174.600 -0.146 0.000 1.029 109 S CA 0.771 58.877 58.200 -0.158 0.000 0.988 109 S CB -0.228 62.873 63.200 -0.166 0.000 0.838 109 S HN 0.315 nan 8.310 nan 0.000 0.462 110 I N 1.932 122.390 120.570 -0.187 0.000 2.163 110 I HA -0.259 3.911 4.170 -0.000 0.000 0.243 110 I C 2.599 178.657 176.117 -0.100 0.000 1.085 110 I CA 1.394 62.608 61.300 -0.143 0.000 1.347 110 I CB -0.410 37.489 38.000 -0.168 0.000 1.044 110 I HN 0.267 nan 8.210 nan 0.000 0.408 111 K N 1.341 121.676 120.400 -0.110 0.000 2.044 111 K HA -0.295 4.025 4.320 -0.000 0.000 0.210 111 K C 2.378 178.945 176.600 -0.056 0.000 1.049 111 K CA 1.987 58.232 56.287 -0.070 0.000 0.927 111 K CB -0.148 32.309 32.500 -0.072 0.000 0.713 111 K HN 0.025 nan 8.250 nan 0.000 0.443 112 R N 1.537 121.998 120.500 -0.066 0.000 2.103 112 R HA -0.151 4.189 4.340 -0.000 0.000 0.242 112 R C 2.362 178.638 176.300 -0.040 0.000 1.142 112 R CA 1.814 57.884 56.100 -0.050 0.000 0.960 112 R CB -0.808 29.458 30.300 -0.056 0.000 0.858 112 R HN 0.471 nan 8.270 nan 0.000 0.439 113 L N -0.003 121.191 121.223 -0.048 0.000 2.056 113 L HA -0.136 4.204 4.340 -0.000 0.000 0.207 113 L C 1.754 178.607 176.870 -0.028 0.000 1.078 113 L CA 1.539 56.357 54.840 -0.037 0.000 0.749 113 L CB -0.365 41.666 42.059 -0.046 0.000 0.901 113 L HN 0.064 nan 8.230 nan 0.000 0.433 114 K N 1.154 121.537 120.400 -0.030 0.000 1.971 114 K HA -0.256 4.064 4.320 -0.000 0.000 0.221 114 K C 1.801 178.388 176.600 -0.021 0.000 1.050 114 K CA 2.335 58.610 56.287 -0.021 0.000 0.967 114 K CB -1.090 31.399 32.500 -0.018 0.000 0.733 114 K HN 0.704 nan 8.250 nan 0.000 0.445 115 D N 1.049 121.437 120.400 -0.020 0.000 2.149 115 D HA -0.216 4.424 4.640 -0.000 0.000 0.194 115 D C 2.104 178.395 176.300 -0.015 0.000 1.001 115 D CA 1.334 55.324 54.000 -0.017 0.000 0.849 115 D CB -0.698 40.094 40.800 -0.014 0.000 0.939 115 D HN 0.149 nan 8.370 nan 0.000 0.449 116 L N 0.071 121.288 121.223 -0.011 0.000 2.081 116 L HA -0.197 4.142 4.340 -0.000 0.000 0.212 116 L C 2.624 179.489 176.870 -0.009 0.000 1.080 116 L CA 1.696 56.536 54.840 0.000 0.000 0.754 116 L CB -0.453 41.607 42.059 0.002 0.000 0.893 116 L HN 0.158 nan 8.230 nan 0.000 0.433 117 E N -0.661 119.525 120.200 -0.024 0.000 2.047 117 E HA -0.223 4.127 4.350 -0.000 0.000 0.191 117 E C 2.125 178.677 176.600 -0.080 0.000 0.987 117 E CA 1.836 58.210 56.400 -0.043 0.000 0.799 117 E CB -0.192 29.487 29.700 -0.036 0.000 0.752 117 E HN 0.596 nan 8.360 nan 0.000 0.449 118 T N 0.304 114.819 114.554 -0.065 0.000 2.737 118 T HA -0.253 4.097 4.350 -0.000 0.000 0.269 118 T C 1.836 176.464 174.700 -0.120 0.000 1.040 118 T CA 1.243 63.294 62.100 -0.081 0.000 1.142 118 T CB -0.183 68.656 68.868 -0.047 0.000 0.861 118 T HN 0.012 nan 8.240 nan 0.000 0.456 119 Q N 1.872 121.625 119.800 -0.080 0.000 1.993 119 Q HA -0.087 4.253 4.340 -0.000 0.000 0.202 119 Q C 2.946 178.769 176.000 -0.294 0.000 0.984 119 Q CA 2.121 57.895 55.803 -0.049 0.000 0.837 119 Q CB -1.158 27.622 28.738 0.070 0.000 0.902 119 Q HN 0.841 nan 8.270 nan 0.000 0.423 120 S N 0.988 116.523 115.700 -0.275 0.000 2.399 120 S HA -0.207 4.262 4.470 -0.000 0.000 0.231 120 S C 1.933 176.044 174.600 -0.813 0.000 1.022 120 S CA 1.172 59.039 58.200 -0.554 0.000 0.983 120 S CB -0.266 62.877 63.200 -0.095 0.000 0.803 120 S HN 0.345 nan 8.310 nan 0.000 0.480 121 Q N 1.819 121.346 119.800 -0.455 0.000 1.900 121 Q HA -0.192 4.148 4.340 -0.000 0.000 0.219 121 Q C 0.419 176.171 176.000 -0.413 0.000 1.012 121 Q CA 2.089 57.696 55.803 -0.327 0.000 0.876 121 Q CB -0.340 28.281 28.738 -0.195 0.000 0.952 121 Q HN 0.593 nan 8.270 nan 0.000 0.419 122 D N -2.593 117.579 120.400 -0.381 0.000 2.707 122 D HA 0.267 4.907 4.640 -0.000 0.000 0.223 122 D C 0.008 176.174 176.300 -0.224 0.000 1.208 122 D CA 0.151 53.993 54.000 -0.262 0.000 1.081 122 D CB 0.104 40.838 40.800 -0.109 0.000 1.216 122 D HN 0.379 nan 8.370 nan 0.000 0.633 123 G N -0.058 108.749 108.800 0.011 0.000 3.180 123 G HA2 0.130 4.089 3.960 -0.000 0.000 0.246 123 G HA3 0.130 4.089 3.960 -0.000 0.000 0.246 123 G C 0.327 175.311 174.900 0.141 0.000 0.939 123 G CA 0.333 45.530 45.100 0.162 0.000 1.920 123 G HN 0.240 nan 8.290 nan 0.000 0.612 124 T N -0.739 113.884 114.554 0.116 0.000 3.004 124 T HA 0.118 4.468 4.350 -0.000 0.000 0.266 124 T C 1.430 176.261 174.700 0.218 0.000 0.986 124 T CA -0.277 61.880 62.100 0.096 0.000 0.902 124 T CB -0.114 68.748 68.868 -0.010 0.000 1.118 124 T HN 0.629 nan 8.240 nan 0.000 0.522 125 F N 0.441 120.390 119.950 -0.002 0.000 2.678 125 F HA 0.497 5.024 4.527 -0.000 0.000 0.305 125 F C 0.400 176.199 175.800 -0.002 0.000 1.090 125 F CA -0.942 57.057 58.000 -0.002 0.000 1.272 125 F CB -0.027 38.972 39.000 -0.002 0.000 1.060 125 F HN -0.056 nan 8.300 nan 0.000 0.576 126 D N 3.862 124.395 120.400 0.221 0.000 2.608 126 D HA 0.086 4.726 4.640 -0.000 0.000 0.224 126 D C -0.567 175.731 176.300 -0.003 0.000 1.123 126 D CA -0.048 53.923 54.000 -0.048 0.000 1.030 126 D CB 0.054 40.861 40.800 0.012 0.000 1.093 126 D HN 0.192 nan 8.370 nan 0.000 0.497 127 K N 3.605 123.994 120.400 -0.018 0.000 2.468 127 K HA 0.393 4.712 4.320 -0.000 0.000 0.252 127 K C -0.339 176.249 176.600 -0.021 0.000 0.932 127 K CA -1.066 55.218 56.287 -0.004 0.000 0.794 127 K CB 1.788 34.300 32.500 0.021 0.000 1.241 127 K HN 0.223 nan 8.250 nan 0.000 0.428 128 L N 1.015 122.227 121.223 -0.018 0.000 0.591 128 L HA -0.210 4.130 4.340 -0.000 0.000 0.356 128 L C 0.178 177.028 176.870 -0.033 0.000 1.007 128 L CA 1.542 56.369 54.840 -0.020 0.000 1.223 128 L CB -0.905 41.145 42.059 -0.014 0.000 0.022 128 L HN 1.164 nan 8.230 nan 0.000 0.093 129 T N 1.145 115.682 114.554 -0.029 0.000 2.649 129 T HA 0.057 4.407 4.350 -0.000 0.000 0.337 129 T C 1.398 176.072 174.700 -0.043 0.000 1.070 129 T CA 0.301 62.380 62.100 -0.034 0.000 1.052 129 T CB 0.229 69.082 68.868 -0.025 0.000 0.994 129 T HN 0.617 nan 8.240 nan 0.000 0.544 130 K N 0.393 120.765 120.400 -0.046 0.000 2.286 130 K HA -0.124 4.196 4.320 -0.000 0.000 0.203 130 K C 2.004 178.582 176.600 -0.037 0.000 1.045 130 K CA 1.304 57.560 56.287 -0.051 0.000 0.935 130 K CB -0.638 31.835 32.500 -0.045 0.000 0.737 130 K HN 0.776 nan 8.250 nan 0.000 0.460 131 K N 1.540 121.924 120.400 -0.027 0.000 1.971 131 K HA -0.249 4.071 4.320 -0.000 0.000 0.221 131 K C 2.053 178.643 176.600 -0.017 0.000 1.050 131 K CA 1.963 58.238 56.287 -0.019 0.000 0.967 131 K CB -0.147 32.344 32.500 -0.015 0.000 0.733 131 K HN -0.073 nan 8.250 nan 0.000 0.445 132 E N 0.390 120.580 120.200 -0.017 0.000 2.118 132 E HA -0.165 4.185 4.350 -0.000 0.000 0.195 132 E C 1.577 178.169 176.600 -0.012 0.000 0.992 132 E CA 1.562 57.956 56.400 -0.012 0.000 0.804 132 E CB -0.380 29.314 29.700 -0.010 0.000 0.741 132 E HN 0.454 nan 8.360 nan 0.000 0.458 133 A N 0.587 123.390 122.820 -0.029 0.000 1.834 133 A HA -0.206 4.114 4.320 -0.000 0.000 0.216 133 A C 2.352 179.925 177.584 -0.017 0.000 1.203 133 A CA 1.915 53.928 52.037 -0.040 0.000 0.621 133 A CB -1.118 17.827 19.000 -0.092 0.000 0.841 133 A HN 0.335 nan 8.150 nan 0.000 0.446 134 L N -1.023 120.188 121.223 -0.021 0.000 2.081 134 L HA -0.269 4.071 4.340 -0.000 0.000 0.212 134 L C 2.904 179.776 176.870 0.002 0.000 1.080 134 L CA 1.412 56.248 54.840 -0.007 0.000 0.754 134 L CB -0.623 41.430 42.059 -0.010 0.000 0.893 134 L HN 0.426 nan 8.230 nan 0.000 0.433 135 M N -0.453 119.147 119.600 -0.000 0.000 2.080 135 M HA -0.194 4.286 4.480 -0.000 0.000 0.260 135 M C 2.396 178.701 176.300 0.009 0.000 1.068 135 M CA 1.906 57.208 55.300 0.003 0.000 1.109 135 M CB -0.574 32.026 32.600 -0.000 0.000 1.342 135 M HN 0.274 nan 8.290 nan 0.000 0.405 136 R N -0.923 119.586 120.500 0.014 0.000 2.210 136 R HA 0.001 4.340 4.340 -0.000 0.000 0.203 136 R C 2.186 178.507 176.300 0.035 0.000 1.010 136 R CA 1.432 57.546 56.100 0.023 0.000 1.008 136 R CB -0.385 29.933 30.300 0.030 0.000 0.923 136 R HN 0.502 nan 8.270 nan 0.000 0.469 137 T N -0.201 114.377 114.554 0.039 0.000 2.668 137 T HA -0.188 4.162 4.350 -0.000 0.000 0.262 137 T C 2.018 176.742 174.700 0.040 0.000 1.045 137 T CA 0.893 63.025 62.100 0.053 0.000 1.152 137 T CB -0.269 68.629 68.868 0.049 0.000 0.864 137 T HN 0.139 nan 8.240 nan 0.000 0.419 138 R N 1.244 121.761 120.500 0.028 0.000 2.159 138 R HA -0.125 4.215 4.340 -0.000 0.000 0.237 138 R C 2.567 178.881 176.300 0.023 0.000 1.131 138 R CA 1.668 57.783 56.100 0.026 0.000 0.982 138 R CB -0.311 30.001 30.300 0.020 0.000 0.868 138 R HN 0.706 nan 8.270 nan 0.000 0.453 139 E N 0.054 120.265 120.200 0.019 0.000 2.085 139 E HA -0.227 4.123 4.350 -0.000 0.000 0.194 139 E C 1.809 178.416 176.600 0.011 0.000 0.994 139 E CA 1.344 57.751 56.400 0.011 0.000 0.801 139 E CB -0.012 29.693 29.700 0.008 0.000 0.743 139 E HN 0.274 nan 8.360 nan 0.000 0.453 140 L N 1.265 122.499 121.223 0.017 0.000 1.994 140 L HA -0.232 4.108 4.340 -0.000 0.000 0.208 140 L C 2.201 179.079 176.870 0.014 0.000 1.071 140 L CA 1.892 56.740 54.840 0.013 0.000 0.745 140 L CB -0.513 41.559 42.059 0.022 0.000 0.892 140 L HN 0.165 nan 8.230 nan 0.000 0.431 141 E N -0.513 119.702 120.200 0.024 0.000 2.063 141 E HA -0.335 4.015 4.350 -0.000 0.000 0.221 141 E C 2.190 178.808 176.600 0.030 0.000 1.052 141 E CA 1.606 58.023 56.400 0.029 0.000 0.891 141 E CB -0.387 29.336 29.700 0.037 0.000 0.792 141 E HN 0.211 nan 8.360 nan 0.000 0.482 142 K N 0.939 121.360 120.400 0.035 0.000 2.044 142 K HA -0.147 4.173 4.320 -0.000 0.000 0.210 142 K C 2.306 178.919 176.600 0.021 0.000 1.049 142 K CA 1.204 57.517 56.287 0.044 0.000 0.927 142 K CB -0.647 31.873 32.500 0.033 0.000 0.713 142 K HN 0.172 nan 8.250 nan 0.000 0.443 143 L N 0.513 121.736 121.223 0.000 0.000 2.079 143 L HA -0.221 4.119 4.340 -0.000 0.000 0.210 143 L C 2.191 179.041 176.870 -0.033 0.000 1.081 143 L CA 1.419 56.245 54.840 -0.023 0.000 0.752 143 L CB -0.230 41.812 42.059 -0.028 0.000 0.896 143 L HN 0.190 nan 8.230 nan 0.000 0.433 144 E N -0.264 119.923 120.200 -0.022 0.000 2.216 144 E HA -0.123 4.227 4.350 -0.000 0.000 0.192 144 E C 1.814 178.381 176.600 -0.055 0.000 0.988 144 E CA 0.698 57.079 56.400 -0.033 0.000 0.834 144 E CB -0.010 29.682 29.700 -0.012 0.000 0.772 144 E HN 0.512 nan 8.360 nan 0.000 0.479 145 N N -0.431 118.247 118.700 -0.036 0.000 2.149 145 N HA -0.162 4.577 4.740 -0.000 0.000 0.188 145 N C 1.577 177.061 175.510 -0.043 0.000 1.019 145 N CA 1.457 54.464 53.050 -0.071 0.000 0.857 145 N CB 0.024 38.577 38.487 0.111 0.000 0.997 145 N HN 0.117 nan 8.380 nan 0.000 0.426 146 S N 0.219 115.905 115.700 -0.025 0.000 2.620 146 S HA 0.167 4.636 4.470 -0.000 0.000 0.234 146 S C 1.880 176.403 174.600 -0.128 0.000 1.064 146 S CA -0.115 58.053 58.200 -0.054 0.000 0.920 146 S CB -0.286 62.885 63.200 -0.048 0.000 0.826 146 S HN 0.095 nan 8.310 nan 0.000 0.557 147 L N 1.888 123.040 121.223 -0.119 0.000 2.162 147 L HA 0.231 4.571 4.340 -0.000 0.000 0.205 147 L C 2.915 179.715 176.870 -0.117 0.000 1.086 147 L CA 0.881 55.645 54.840 -0.128 0.000 0.778 147 L CB -1.364 40.625 42.059 -0.116 0.000 0.928 147 L HN 0.490 nan 8.230 nan 0.000 0.446 148 G N 0.834 109.571 108.800 -0.105 0.000 2.574 148 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.220 148 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.220 148 G C 1.448 176.260 174.900 -0.148 0.000 1.173 148 G CA 0.951 45.999 45.100 -0.087 0.000 0.772 148 G HN 0.503 nan 8.290 nan 0.000 0.585 149 G N -0.504 108.058 108.800 -0.397 0.000 3.028 149 G HA2 0.247 4.207 3.960 -0.000 0.000 0.205 149 G HA3 0.247 4.207 3.960 -0.000 0.000 0.205 149 G C 0.885 175.604 174.900 -0.301 0.000 1.182 149 G CA 0.544 45.137 45.100 -0.845 0.000 0.860 149 G HN 0.592 nan 8.290 nan 0.000 0.507 150 I N -1.496 119.032 120.570 -0.070 0.000 4.494 150 I HA 0.082 4.251 4.170 -0.000 0.000 0.393 150 I C 2.076 178.252 176.117 0.098 0.000 1.100 150 I CA 0.123 61.481 61.300 0.096 0.000 1.300 150 I CB -0.088 37.912 38.000 0.001 0.000 2.388 150 I HN 0.203 nan 8.210 nan 0.000 0.754 151 K N 0.071 120.500 120.400 0.048 0.000 2.089 151 K HA -0.150 4.170 4.320 -0.000 0.000 0.210 151 K C 0.122 176.786 176.600 0.107 0.000 1.048 151 K CA 1.636 57.948 56.287 0.042 0.000 0.926 151 K CB -0.388 32.122 32.500 0.017 0.000 0.714 151 K HN 0.246 nan 8.250 nan 0.000 0.448 152 D N 1.312 121.813 120.400 0.168 0.000 2.563 152 D HA 0.118 4.758 4.640 -0.000 0.000 0.222 152 D C -0.447 176.056 176.300 0.338 0.000 1.145 152 D CA 0.368 54.492 54.000 0.207 0.000 1.001 152 D CB 0.531 41.431 40.800 0.168 0.000 1.049 152 D HN 0.279 nan 8.370 nan 0.000 0.515 153 M N 0.661 120.403 119.600 0.237 0.000 2.800 153 M HA 0.144 4.623 4.480 -0.000 0.000 0.245 153 M C -0.121 176.275 176.300 0.160 0.000 1.158 153 M CA -0.308 55.073 55.300 0.136 0.000 0.810 153 M CB 0.809 33.296 32.600 -0.188 0.000 3.019 153 M HN 0.174 nan 8.290 nan 0.000 0.381 154 G N 1.244 110.137 108.800 0.155 0.000 3.352 154 G HA2 0.454 4.414 3.960 -0.000 0.000 0.236 154 G HA3 0.454 4.414 3.960 -0.000 0.000 0.236 154 G C 0.316 175.077 174.900 -0.231 0.000 1.324 154 G CA 0.508 45.714 45.100 0.177 0.000 1.404 154 G HN 0.734 nan 8.290 nan 0.000 0.542 155 G N -0.425 108.129 108.800 -0.409 0.000 2.655 155 G HA2 0.440 4.400 3.960 -0.000 0.000 0.296 155 G HA3 0.440 4.400 3.960 -0.000 0.000 0.296 155 G C -0.656 173.913 174.900 -0.552 0.000 1.485 155 G CA -1.083 43.655 45.100 -0.603 0.000 0.869 155 G HN 0.195 nan 8.290 nan 0.000 0.540 156 L N 2.140 123.015 121.223 -0.581 0.000 2.516 156 L HA 0.231 4.571 4.340 -0.000 0.000 0.288 156 L C -1.276 175.457 176.870 -0.228 0.000 1.246 156 L CA -0.490 54.135 54.840 -0.359 0.000 0.844 156 L CB -0.389 41.520 42.059 -0.250 0.000 1.106 156 L HN 0.356 nan 8.230 nan 0.000 0.509 157 P HA 0.085 nan 4.420 nan 0.000 0.272 157 P C -0.636 176.656 177.300 -0.013 0.000 1.223 157 P CA -0.358 62.684 63.100 -0.096 0.000 0.784 157 P CB 0.937 32.614 31.700 -0.039 0.000 0.923 158 D N 0.248 120.672 120.400 0.040 0.000 2.183 158 D HA 0.110 4.749 4.640 -0.000 0.000 0.205 158 D C 1.043 177.404 176.300 0.101 0.000 0.962 158 D CA 1.099 55.135 54.000 0.060 0.000 0.849 158 D CB 0.006 40.850 40.800 0.074 0.000 0.978 158 D HN 0.493 nan 8.370 nan 0.000 0.488 159 A N -0.421 122.490 122.820 0.152 0.000 2.486 159 A HA 0.759 5.079 4.320 -0.000 0.000 0.277 159 A C -1.792 175.935 177.584 0.238 0.000 1.282 159 A CA -0.543 51.640 52.037 0.243 0.000 0.784 159 A CB 1.454 20.653 19.000 0.331 0.000 1.350 159 A HN 0.064 nan 8.150 nan 0.000 0.454 160 L N -0.599 120.825 121.223 0.335 0.000 2.795 160 L HA 0.606 4.946 4.340 -0.000 0.000 0.260 160 L C -2.137 174.944 176.870 0.351 0.000 0.935 160 L CA -0.019 54.972 54.840 0.252 0.000 0.985 160 L CB 1.491 43.619 42.059 0.116 0.000 1.433 160 L HN 0.709 nan 8.230 nan 0.000 0.447 161 F N 6.388 126.350 119.950 0.019 0.000 2.430 161 F HA 0.685 5.212 4.527 -0.000 0.000 0.362 161 F C -1.189 174.562 175.800 -0.081 0.000 1.103 161 F CA -0.665 57.280 58.000 -0.091 0.000 1.045 161 F CB 1.336 40.008 39.000 -0.546 0.000 1.276 161 F HN 0.370 nan 8.300 nan 0.000 0.444 162 V N 7.998 127.674 119.914 -0.396 0.000 2.532 162 V HA 0.321 4.441 4.120 -0.000 0.000 0.295 162 V C 0.784 176.623 176.094 -0.426 0.000 1.041 162 V CA -0.415 61.723 62.300 -0.269 0.000 0.926 162 V CB 1.467 33.191 31.823 -0.166 0.000 0.992 162 V HN 0.878 nan 8.190 nan 0.000 0.457 163 I N 4.164 124.634 120.570 -0.167 0.000 2.034 163 I HA -0.011 4.159 4.170 -0.000 0.000 0.228 163 I C 0.867 176.937 176.117 -0.078 0.000 1.041 163 I CA 1.678 62.928 61.300 -0.083 0.000 1.321 163 I CB -0.185 37.864 38.000 0.081 0.000 1.062 163 I HN 0.928 nan 8.210 nan 0.000 0.389 164 D N -0.655 119.743 120.400 -0.005 0.000 2.193 164 D HA 0.531 5.170 4.640 -0.000 0.000 0.244 164 D C 0.356 176.654 176.300 -0.003 0.000 1.064 164 D CA 0.150 54.158 54.000 0.013 0.000 0.845 164 D CB 1.579 42.419 40.800 0.067 0.000 1.148 164 D HN 0.413 nan 8.370 nan 0.000 0.464 165 A N 3.502 126.310 122.820 -0.019 0.000 2.261 165 A HA 0.033 4.353 4.320 -0.000 0.000 0.208 165 A C 1.025 178.615 177.584 0.010 0.000 1.223 165 A CA 0.488 52.507 52.037 -0.029 0.000 0.833 165 A CB -0.091 18.884 19.000 -0.041 0.000 0.830 165 A HN 0.598 nan 8.150 nan 0.000 0.483 166 D N -1.616 118.811 120.400 0.045 0.000 2.845 166 D HA -0.006 4.633 4.640 -0.000 0.000 0.272 166 D C 1.481 177.856 176.300 0.125 0.000 1.275 166 D CA 0.791 54.825 54.000 0.057 0.000 1.029 166 D CB -0.476 40.353 40.800 0.048 0.000 1.131 166 D HN 0.495 nan 8.370 nan 0.000 0.423 167 H N 1.266 120.370 119.070 0.056 0.000 2.460 167 H HA -0.077 4.478 4.556 -0.000 0.000 0.297 167 H C 0.713 176.144 175.328 0.172 0.000 1.103 167 H CA 1.390 57.501 56.048 0.106 0.000 1.292 167 H CB 0.334 30.142 29.762 0.077 0.000 1.376 167 H HN -0.018 nan 8.280 nan 0.000 0.531 168 E N -0.632 119.617 120.200 0.082 0.000 2.451 168 E HA -0.007 4.343 4.350 -0.000 0.000 0.194 168 E C 1.424 177.903 176.600 -0.202 0.000 1.027 168 E CA 0.424 56.759 56.400 -0.108 0.000 0.914 168 E CB -0.508 29.117 29.700 -0.125 0.000 1.054 168 E HN 0.864 nan 8.360 nan 0.000 0.461 169 H N 0.183 119.150 119.070 -0.173 0.000 2.297 169 H HA -0.197 4.359 4.556 -0.000 0.000 0.289 169 H C 1.739 176.935 175.328 -0.220 0.000 1.105 169 H CA 1.738 57.689 56.048 -0.162 0.000 1.219 169 H CB -0.252 29.449 29.762 -0.102 0.000 1.351 169 H HN 0.034 nan 8.280 nan 0.000 0.481 170 I N 1.582 121.577 120.570 -0.958 0.000 2.194 170 I HA -0.310 3.860 4.170 -0.000 0.000 0.246 170 I C 2.932 178.616 176.117 -0.721 0.000 1.093 170 I CA 1.435 62.337 61.300 -0.664 0.000 1.355 170 I CB -1.730 35.978 38.000 -0.487 0.000 1.046 170 I HN 0.615 nan 8.210 nan 0.000 0.413 171 A N 1.194 123.320 122.820 -1.157 0.000 1.865 171 A HA -0.215 4.105 4.320 -0.000 0.000 0.217 171 A C 2.280 179.398 177.584 -0.776 0.000 1.191 171 A CA 1.949 52.932 52.037 -1.756 0.000 0.623 171 A CB -0.896 17.109 19.000 -1.660 0.000 0.826 171 A HN 0.353 nan 8.150 nan 0.000 0.444 172 I N 0.108 120.393 120.570 -0.475 0.000 2.179 172 I HA -0.257 3.913 4.170 -0.000 0.000 0.242 172 I C 2.428 178.431 176.117 -0.190 0.000 1.088 172 I CA 1.797 62.942 61.300 -0.259 0.000 1.357 172 I CB -0.398 37.496 38.000 -0.177 0.000 1.051 172 I HN 0.255 nan 8.210 nan 0.000 0.409 173 K N 1.276 121.562 120.400 -0.190 0.000 2.089 173 K HA -0.261 4.059 4.320 -0.000 0.000 0.210 173 K C 1.917 178.473 176.600 -0.072 0.000 1.048 173 K CA 1.999 58.221 56.287 -0.108 0.000 0.926 173 K CB -0.191 32.252 32.500 -0.095 0.000 0.714 173 K HN 0.482 nan 8.250 nan 0.000 0.448 174 E N -0.180 119.974 120.200 -0.078 0.000 2.046 174 E HA -0.128 4.222 4.350 -0.000 0.000 0.190 174 E C 2.062 178.675 176.600 0.020 0.000 0.982 174 E CA 0.864 57.280 56.400 0.026 0.000 0.800 174 E CB -0.163 29.643 29.700 0.178 0.000 0.756 174 E HN 0.407 nan 8.360 nan 0.000 0.449 175 A N 2.796 125.606 122.820 -0.017 0.000 1.848 175 A HA -0.326 3.994 4.320 -0.000 0.000 0.217 175 A C 1.868 179.440 177.584 -0.020 0.000 1.220 175 A CA 2.530 54.561 52.037 -0.010 0.000 0.645 175 A CB -1.306 17.666 19.000 -0.047 0.000 0.842 175 A HN 0.407 nan 8.150 nan 0.000 0.451 176 N N 0.685 119.359 118.700 -0.043 0.000 2.334 176 N HA -0.210 4.530 4.740 -0.000 0.000 0.187 176 N C 1.274 176.772 175.510 -0.021 0.000 1.016 176 N CA 1.562 54.589 53.050 -0.038 0.000 0.879 176 N CB -0.728 37.730 38.487 -0.048 0.000 0.965 176 N HN 0.695 nan 8.380 nan 0.000 0.438 177 N N 0.840 119.533 118.700 -0.012 0.000 2.270 177 N HA -0.036 4.704 4.740 -0.000 0.000 0.181 177 N C 1.054 176.567 175.510 0.006 0.000 1.016 177 N CA 0.647 53.696 53.050 -0.001 0.000 0.870 177 N CB 0.031 38.523 38.487 0.008 0.000 0.979 177 N HN 0.353 nan 8.380 nan 0.000 0.431 178 L N -0.393 120.836 121.223 0.010 0.000 2.567 178 L HA 0.263 4.603 4.340 -0.000 0.000 0.225 178 L C 0.842 177.712 176.870 0.001 0.000 1.119 178 L CA 0.342 55.189 54.840 0.011 0.000 0.871 178 L CB -0.034 42.038 42.059 0.021 0.000 1.036 178 L HN 0.223 nan 8.230 nan 0.000 0.459 179 G N 1.750 110.548 108.800 -0.004 0.000 2.370 179 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.268 179 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.268 179 G C -0.340 174.555 174.900 -0.007 0.000 1.122 179 G CA -0.494 44.601 45.100 -0.007 0.000 0.963 179 G HN 0.104 nan 8.290 nan 0.000 0.500 180 I N 0.280 120.843 120.570 -0.013 0.000 2.411 180 I HA 0.318 4.488 4.170 -0.000 0.000 0.284 180 I C -2.106 173.982 176.117 -0.047 0.000 1.012 180 I CA -3.301 57.993 61.300 -0.011 0.000 1.119 180 I CB 1.215 39.218 38.000 0.006 0.000 1.261 180 I HN -0.128 nan 8.210 nan 0.000 0.448 181 P HA 0.043 nan 4.420 nan 0.000 0.262 181 P C -0.482 176.597 177.300 -0.367 0.000 1.182 181 P CA 0.270 63.255 63.100 -0.191 0.000 0.761 181 P CB 0.578 32.190 31.700 -0.147 0.000 0.795 182 V N 4.950 124.600 119.914 -0.440 0.000 2.555 182 V HA 0.467 4.587 4.120 -0.000 0.000 0.302 182 V C -0.367 175.410 176.094 -0.529 0.000 1.038 182 V CA -0.390 61.680 62.300 -0.382 0.000 0.887 182 V CB 1.232 32.947 31.823 -0.181 0.000 0.991 182 V HN 0.288 nan 8.190 nan 0.000 0.434 183 F N 2.945 122.900 119.950 0.008 0.000 2.445 183 F HA 0.846 5.373 4.527 -0.000 0.000 0.348 183 F C 0.355 176.012 175.800 -0.239 0.000 1.125 183 F CA -0.459 57.564 58.000 0.039 0.000 0.983 183 F CB 1.726 40.839 39.000 0.188 0.000 1.198 183 F HN 0.611 nan 8.300 nan 0.000 0.436 184 A N 3.153 125.942 122.820 -0.051 0.000 2.515 184 A HA 0.839 5.159 4.320 -0.000 0.000 0.296 184 A C -0.939 176.582 177.584 -0.105 0.000 1.094 184 A CA -0.762 51.144 52.037 -0.219 0.000 0.718 184 A CB 1.246 20.147 19.000 -0.165 0.000 1.307 184 A HN 0.696 nan 8.150 nan 0.000 0.408 185 I N 2.445 122.943 120.570 -0.121 0.000 2.256 185 I HA 0.246 4.416 4.170 -0.000 0.000 0.294 185 I C -0.101 175.992 176.117 -0.040 0.000 1.127 185 I CA -0.507 60.762 61.300 -0.052 0.000 1.247 185 I CB 0.604 38.595 38.000 -0.015 0.000 1.460 185 I HN 0.440 nan 8.210 nan 0.000 0.511 186 V N 3.177 123.056 119.914 -0.058 0.000 2.432 186 V HA 0.551 4.671 4.120 -0.000 0.000 0.275 186 V C -0.316 175.780 176.094 0.003 0.000 1.043 186 V CA -0.410 61.873 62.300 -0.028 0.000 0.925 186 V CB 1.362 33.157 31.823 -0.045 0.000 0.985 186 V HN 0.697 nan 8.190 nan 0.000 0.466 187 D N 2.339 122.771 120.400 0.052 0.000 2.671 187 D HA 0.343 4.983 4.640 -0.000 0.000 0.232 187 D C 0.860 177.222 176.300 0.104 0.000 1.114 187 D CA 0.373 54.428 54.000 0.092 0.000 0.858 187 D CB 1.932 42.807 40.800 0.125 0.000 1.544 187 D HN 0.865 nan 8.370 nan 0.000 0.471 188 T N 1.536 116.157 114.554 0.111 0.000 3.284 188 T HA -0.447 3.903 4.350 -0.000 0.000 0.166 188 T C 1.079 175.856 174.700 0.130 0.000 1.697 188 T CA 2.164 64.325 62.100 0.103 0.000 0.993 188 T CB -2.063 66.863 68.868 0.097 0.000 0.975 188 T HN 0.724 nan 8.240 nan 0.000 0.495 189 N N 3.420 122.201 118.700 0.135 0.000 2.542 189 N HA 0.211 4.951 4.740 -0.000 0.000 0.234 189 N C -0.601 174.943 175.510 0.056 0.000 1.257 189 N CA 0.133 53.249 53.050 0.111 0.000 0.883 189 N CB -0.245 38.329 38.487 0.145 0.000 1.197 189 N HN 0.671 nan 8.380 nan 0.000 0.488 190 S N -0.305 115.425 115.700 0.049 0.000 2.648 190 S HA 0.249 4.719 4.470 -0.000 0.000 0.305 190 S C -1.057 173.552 174.600 0.015 0.000 1.094 190 S CA -0.898 57.320 58.200 0.029 0.000 0.983 190 S CB 2.106 65.328 63.200 0.036 0.000 1.101 190 S HN 0.280 nan 8.310 nan 0.000 0.514 191 D N 1.877 122.278 120.400 0.002 0.000 2.441 191 D HA 0.294 4.933 4.640 -0.000 0.000 0.231 191 D C -1.656 174.647 176.300 0.006 0.000 1.073 191 D CA -2.007 51.990 54.000 -0.004 0.000 0.850 191 D CB 1.598 42.384 40.800 -0.023 0.000 1.062 191 D HN 0.154 nan 8.370 nan 0.000 0.524 192 P HA -0.038 nan 4.420 nan 0.000 0.222 192 P C 0.645 177.955 177.300 0.016 0.000 1.153 192 P CA 0.340 63.465 63.100 0.042 0.000 0.798 192 P CB 0.678 32.475 31.700 0.162 0.000 0.796 193 D N 0.531 120.938 120.400 0.012 0.000 2.220 193 D HA -0.160 4.480 4.640 -0.000 0.000 0.198 193 D C 2.092 178.378 176.300 -0.023 0.000 1.001 193 D CA 1.765 55.761 54.000 -0.006 0.000 0.875 193 D CB -0.879 39.912 40.800 -0.015 0.000 0.921 193 D HN 0.274 nan 8.370 nan 0.000 0.454 194 G N 1.077 109.860 108.800 -0.028 0.000 2.662 194 G HA2 -0.053 3.907 3.960 -0.000 0.000 0.215 194 G HA3 -0.053 3.907 3.960 -0.000 0.000 0.215 194 G C 0.526 175.392 174.900 -0.056 0.000 1.310 194 G CA 0.260 45.334 45.100 -0.043 0.000 0.849 194 G HN 0.201 nan 8.290 nan 0.000 0.568 195 V N 2.669 122.545 119.914 -0.062 0.000 2.681 195 V HA -0.013 4.107 4.120 -0.000 0.000 0.306 195 V C 0.979 177.031 176.094 -0.070 0.000 1.077 195 V CA 1.211 63.468 62.300 -0.073 0.000 1.224 195 V CB 0.764 32.549 31.823 -0.063 0.000 0.879 195 V HN 0.721 nan 8.190 nan 0.000 0.494 196 D N 1.889 122.240 120.400 -0.081 0.000 2.350 196 D HA 0.071 4.711 4.640 -0.000 0.000 0.213 196 D C -0.042 176.133 176.300 -0.208 0.000 1.031 196 D CA 0.313 54.243 54.000 -0.117 0.000 0.861 196 D CB -0.015 40.727 40.800 -0.097 0.000 0.926 196 D HN 0.435 nan 8.370 nan 0.000 0.520 197 F N 1.216 121.085 119.950 -0.136 0.000 2.552 197 F HA 0.282 4.809 4.527 -0.000 0.000 0.369 197 F C -0.239 175.551 175.800 -0.018 0.000 1.112 197 F CA -1.198 56.787 58.000 -0.024 0.000 1.129 197 F CB 1.376 40.436 39.000 0.100 0.000 1.360 197 F HN -0.300 nan 8.300 nan 0.000 0.473 198 V N 4.947 124.843 119.914 -0.030 0.000 2.673 198 V HA 0.027 4.146 4.120 -0.000 0.000 0.303 198 V C 0.523 176.546 176.094 -0.119 0.000 1.046 198 V CA 0.432 62.628 62.300 -0.174 0.000 1.126 198 V CB 0.684 32.216 31.823 -0.485 0.000 0.934 198 V HN 0.487 nan 8.190 nan 0.000 0.487 199 I N 5.963 126.446 120.570 -0.145 0.000 2.917 199 I HA 0.235 4.405 4.170 -0.000 0.000 0.292 199 I C -2.350 173.640 176.117 -0.212 0.000 1.510 199 I CA -1.347 59.874 61.300 -0.132 0.000 0.858 199 I CB 1.737 39.773 38.000 0.061 0.000 1.862 199 I HN 0.467 nan 8.210 nan 0.000 0.615 200 P HA 0.068 nan 4.420 nan 0.000 0.257 200 P C 0.112 177.371 177.300 -0.068 0.000 1.269 200 P CA 0.819 63.814 63.100 -0.175 0.000 1.122 200 P CB 0.449 32.037 31.700 -0.187 0.000 1.285 201 G N 2.576 111.385 108.800 0.016 0.000 2.704 201 G HA2 0.215 4.175 3.960 -0.000 0.000 0.293 201 G HA3 0.215 4.175 3.960 -0.000 0.000 0.293 201 G C -1.026 173.992 174.900 0.197 0.000 1.421 201 G CA -1.026 44.178 45.100 0.173 0.000 0.870 201 G HN 0.384 nan 8.290 nan 0.000 0.492 202 N N 0.669 119.590 118.700 0.368 0.000 2.236 202 N HA -0.072 4.668 4.740 -0.000 0.000 0.274 202 N C 1.706 177.324 175.510 0.179 0.000 1.339 202 N CA 0.691 53.895 53.050 0.257 0.000 0.845 202 N CB 0.715 39.309 38.487 0.178 0.000 1.091 202 N HN 0.581 nan 8.380 nan 0.000 0.489 203 D N 1.897 122.415 120.400 0.197 0.000 2.271 203 D HA -0.207 4.433 4.640 -0.000 0.000 0.207 203 D C 0.308 176.688 176.300 0.133 0.000 0.983 203 D CA 1.466 55.551 54.000 0.141 0.000 0.878 203 D CB 0.166 41.043 40.800 0.129 0.000 0.920 203 D HN 0.703 nan 8.370 nan 0.000 0.479 204 D N -0.586 119.909 120.400 0.159 0.000 3.268 204 D HA 0.456 5.096 4.640 -0.000 0.000 0.173 204 D C -0.924 175.401 176.300 0.042 0.000 1.219 204 D CA 1.378 55.440 54.000 0.103 0.000 1.514 204 D CB 0.226 41.100 40.800 0.124 0.000 1.174 204 D HN 0.178 nan 8.370 nan 0.000 0.170 205 A N 0.392 123.200 122.820 -0.020 0.000 1.524 205 A HA -0.139 4.181 4.320 -0.000 0.000 0.196 205 A C 1.252 178.820 177.584 -0.028 0.000 1.263 205 A CA 0.485 52.474 52.037 -0.079 0.000 0.624 205 A CB -1.508 17.422 19.000 -0.117 0.000 1.151 205 A HN 0.477 nan 8.150 nan 0.000 0.179 206 I N 1.476 122.034 120.570 -0.021 0.000 2.227 206 I HA -0.301 3.868 4.170 -0.000 0.000 0.250 206 I C 2.306 178.423 176.117 -0.001 0.000 1.087 206 I CA 2.655 63.955 61.300 -0.000 0.000 1.352 206 I CB -1.168 36.831 38.000 -0.002 0.000 1.043 206 I HN 0.865 nan 8.210 nan 0.000 0.425 207 R N 1.233 121.721 120.500 -0.019 0.000 2.055 207 R HA 0.111 4.451 4.340 -0.000 0.000 0.226 207 R C 2.401 178.689 176.300 -0.020 0.000 1.135 207 R CA 1.626 57.715 56.100 -0.018 0.000 0.959 207 R CB -0.856 29.428 30.300 -0.026 0.000 0.854 207 R HN 0.289 nan 8.270 nan 0.000 0.431 208 A N 0.507 123.305 122.820 -0.037 0.000 1.892 208 A HA -0.198 4.122 4.320 -0.000 0.000 0.218 208 A C 2.261 179.841 177.584 -0.006 0.000 1.188 208 A CA 2.429 54.415 52.037 -0.086 0.000 0.631 208 A CB -1.275 17.668 19.000 -0.095 0.000 0.822 208 A HN 0.290 nan 8.150 nan 0.000 0.447 209 V N -1.305 118.634 119.914 0.040 0.000 2.255 209 V HA -0.263 3.857 4.120 -0.000 0.000 0.247 209 V C 2.522 178.692 176.094 0.126 0.000 1.051 209 V CA 2.819 65.181 62.300 0.104 0.000 1.018 209 V CB -2.357 29.524 31.823 0.096 0.000 0.641 209 V HN 0.661 nan 8.190 nan 0.000 0.445 210 T N -1.014 113.586 114.554 0.076 0.000 2.777 210 T HA -0.114 4.236 4.350 -0.000 0.000 0.266 210 T C 2.049 176.785 174.700 0.059 0.000 1.040 210 T CA 1.481 63.618 62.100 0.062 0.000 1.141 210 T CB -0.554 68.330 68.868 0.027 0.000 0.868 210 T HN 0.269 nan 8.240 nan 0.000 0.444 211 L N -0.008 121.241 121.223 0.044 0.000 1.951 211 L HA -0.161 4.179 4.340 -0.000 0.000 0.222 211 L C 2.479 179.411 176.870 0.104 0.000 1.078 211 L CA 2.222 57.081 54.840 0.031 0.000 0.778 211 L CB -1.219 40.826 42.059 -0.023 0.000 0.893 211 L HN 0.247 nan 8.230 nan 0.000 0.436 212 Y N -0.227 120.060 120.300 -0.021 0.000 2.293 212 Y HA -0.180 4.370 4.550 -0.000 0.000 0.291 212 Y C 2.625 178.537 175.900 0.019 0.000 1.137 212 Y CA 0.776 58.887 58.100 0.018 0.000 1.202 212 Y CB -0.290 38.264 38.460 0.157 0.000 0.990 212 Y HN 0.141 nan 8.280 nan 0.000 0.537 213 L N -1.277 120.060 121.223 0.190 0.000 1.970 213 L HA -0.241 4.099 4.340 -0.000 0.000 0.212 213 L C 2.489 179.373 176.870 0.023 0.000 1.071 213 L CA 1.859 56.794 54.840 0.157 0.000 0.751 213 L CB -1.021 41.147 42.059 0.182 0.000 0.889 213 L HN 0.328 nan 8.230 nan 0.000 0.432 214 G N -1.568 107.226 108.800 -0.009 0.000 2.421 214 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.217 214 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.217 214 G C 1.671 176.507 174.900 -0.107 0.000 1.143 214 G CA 0.664 45.728 45.100 -0.059 0.000 0.784 214 G HN 0.529 nan 8.290 nan 0.000 0.541 215 A N 0.795 123.540 122.820 -0.125 0.000 1.883 215 A HA -0.019 4.301 4.320 -0.000 0.000 0.217 215 A C 2.719 180.116 177.584 -0.312 0.000 1.186 215 A CA 2.750 54.672 52.037 -0.192 0.000 0.624 215 A CB -0.909 17.991 19.000 -0.166 0.000 0.822 215 A HN 0.897 nan 8.150 nan 0.000 0.444 216 V N -2.438 117.196 119.914 -0.466 0.000 2.453 216 V HA 0.019 4.139 4.120 -0.000 0.000 0.247 216 V C 2.541 178.456 176.094 -0.298 0.000 1.048 216 V CA 1.589 63.542 62.300 -0.579 0.000 1.049 216 V CB -1.582 29.600 31.823 -1.068 0.000 0.672 216 V HN 0.544 nan 8.190 nan 0.000 0.457 217 A N 1.236 123.965 122.820 -0.152 0.000 1.859 217 A HA -0.094 4.225 4.320 -0.000 0.000 0.217 217 A C 2.567 180.080 177.584 -0.118 0.000 1.198 217 A CA 3.194 55.179 52.037 -0.086 0.000 0.629 217 A CB -1.370 17.562 19.000 -0.113 0.000 0.830 217 A HN 1.002 nan 8.150 nan 0.000 0.446 218 A N -0.312 122.430 122.820 -0.130 0.000 1.841 218 A HA -0.174 4.145 4.320 -0.000 0.000 0.216 218 A C 2.412 179.923 177.584 -0.121 0.000 1.199 218 A CA 3.162 55.130 52.037 -0.115 0.000 0.621 218 A CB -1.810 17.125 19.000 -0.108 0.000 0.835 218 A HN 0.929 nan 8.150 nan 0.000 0.445 219 T N -2.190 112.272 114.554 -0.153 0.000 2.848 219 T HA -0.126 4.224 4.350 -0.000 0.000 0.269 219 T C 1.528 176.137 174.700 -0.151 0.000 1.081 219 T CA 1.606 63.612 62.100 -0.157 0.000 1.125 219 T CB -0.552 68.192 68.868 -0.208 0.000 0.848 219 T HN 0.108 nan 8.240 nan 0.000 0.503 220 V N 2.245 122.072 119.914 -0.145 0.000 2.575 220 V HA 0.007 4.127 4.120 -0.000 0.000 0.242 220 V C 2.846 178.892 176.094 -0.080 0.000 1.045 220 V CA 1.370 63.604 62.300 -0.111 0.000 1.065 220 V CB -0.357 31.427 31.823 -0.065 0.000 0.717 220 V HN 0.579 nan 8.190 nan 0.000 0.467 221 R N 0.518 120.967 120.500 -0.084 0.000 2.115 221 R HA -0.089 4.251 4.340 -0.000 0.000 0.230 221 R C 1.784 178.044 176.300 -0.066 0.000 1.111 221 R CA 1.408 57.462 56.100 -0.076 0.000 0.976 221 R CB -0.430 29.819 30.300 -0.085 0.000 0.870 221 R HN 0.357 nan 8.270 nan 0.000 0.445 222 E N 1.197 121.355 120.200 -0.070 0.000 2.106 222 E HA -0.073 4.277 4.350 -0.000 0.000 0.192 222 E C 2.205 178.774 176.600 -0.051 0.000 0.984 222 E CA 1.460 57.824 56.400 -0.059 0.000 0.806 222 E CB -0.505 29.157 29.700 -0.063 0.000 0.750 222 E HN 0.625 nan 8.360 nan 0.000 0.458 223 G N 2.177 110.943 108.800 -0.057 0.000 2.479 223 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.220 223 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.220 223 G C 1.182 176.061 174.900 -0.035 0.000 1.115 223 G CA 0.052 45.124 45.100 -0.047 0.000 0.757 223 G HN 0.105 nan 8.290 nan 0.000 0.560 224 R N 1.078 121.556 120.500 -0.037 0.000 2.858 224 R HA 0.222 4.562 4.340 -0.000 0.000 0.228 224 R C 0.676 176.960 176.300 -0.027 0.000 1.471 224 R CA 0.310 56.392 56.100 -0.029 0.000 1.342 224 R CB -1.229 29.050 30.300 -0.035 0.000 1.152 224 R HN 0.212 nan 8.270 nan 0.000 0.521 225 S N 0.000 115.685 115.700 -0.025 0.000 2.498 225 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 225 S CA 0.000 58.187 58.200 -0.022 0.000 1.107 225 S CB 0.000 63.190 63.200 -0.017 0.000 0.593 225 S HN 0.000 nan 8.310 nan 0.000 0.517