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 1esb_1_A DATA FIRST_RESID 16 DATA SEQUENCE VVGGTEAQRN SWPSQISLQY RSGSSWAHTc GGTLIRQNWV MTAAHcVDRE DATA SEQUENCE LTFRVVVGEH NLNQNNGTEQ YVGVQKIVVH PYWNTDDVAA GYDIALLRLA DATA SEQUENCE QSVTLNSYVQ LGVLPRAGTI LANNSPcYIT GWGLTRTNGQ LAQTLQQAYL DATA SEQUENCE PTVDYAIcSS SSYWGSTVKN SMVcAGGDGV RSGcQGDSGG PLHcLVNGQY DATA SEQUENCE AVHGVTSFVS RLGcNVTRKP TVFTRVSAYI SWINNVIASN A 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 16 V HA 0.000 nan 4.120 nan 0.000 0.244 16 V C 0.000 176.132 176.094 0.063 0.000 1.182 16 V CA 0.000 62.339 62.300 0.064 0.000 1.235 16 V CB 0.000 31.851 31.823 0.046 0.000 1.184 17 V N 3.996 123.949 119.914 0.065 0.000 2.455 17 V HA 0.645 4.765 4.120 -0.000 0.000 0.273 17 V C 1.290 177.420 176.094 0.061 0.000 1.045 17 V CA 1.263 63.599 62.300 0.060 0.000 0.976 17 V CB 0.776 32.633 31.823 0.058 0.000 0.993 17 V HN 1.587 nan 8.190 nan 0.000 0.475 18 G N 3.584 112.419 108.800 0.058 0.000 2.131 18 G HA2 -0.102 3.858 3.960 -0.000 0.000 0.223 18 G HA3 -0.102 3.858 3.960 -0.000 0.000 0.223 18 G C 0.357 175.299 174.900 0.070 0.000 0.990 18 G CA -0.085 45.051 45.100 0.060 0.000 0.671 18 G HN 1.254 nan 8.290 nan 0.000 0.521 19 G N -1.103 107.739 108.800 0.069 0.000 2.828 19 G HA2 0.945 4.905 3.960 -0.000 0.000 0.244 19 G HA3 0.945 4.905 3.960 -0.000 0.000 0.244 19 G C 0.006 174.949 174.900 0.071 0.000 1.365 19 G CA 0.548 45.696 45.100 0.081 0.000 1.041 19 G HN 1.390 nan 8.290 nan 0.000 0.560 20 T N -2.537 112.065 114.554 0.079 0.000 2.903 20 T HA 0.525 4.875 4.350 -0.000 0.000 0.299 20 T C -0.530 174.211 174.700 0.068 0.000 1.093 20 T CA -0.669 61.473 62.100 0.070 0.000 1.002 20 T CB 2.281 71.196 68.868 0.077 0.000 1.127 20 T HN 0.542 nan 8.240 nan 0.000 0.488 21 E N 0.988 121.225 120.200 0.062 0.000 2.585 21 E HA 0.351 4.701 4.350 -0.000 0.000 0.252 21 E C 0.405 177.054 176.600 0.083 0.000 0.981 21 E CA -0.385 56.063 56.400 0.079 0.000 0.943 21 E CB 0.269 30.024 29.700 0.091 0.000 0.923 21 E HN 0.834 nan 8.360 nan 0.000 0.486 22 A N 4.529 127.410 122.820 0.102 0.000 2.386 22 A HA 0.051 4.371 4.320 -0.000 0.000 0.248 22 A C 0.176 177.734 177.584 -0.043 0.000 1.082 22 A CA -0.293 51.788 52.037 0.073 0.000 0.789 22 A CB 0.639 19.745 19.000 0.177 0.000 1.025 22 A HN 0.810 nan 8.150 nan 0.000 0.490 23 Q N 0.679 120.388 119.800 -0.151 0.000 2.394 23 Q HA 0.125 4.465 4.340 -0.000 0.000 0.248 23 Q C 1.256 177.055 176.000 -0.335 0.000 0.992 23 Q CA -0.276 55.397 55.803 -0.218 0.000 0.888 23 Q CB 0.586 29.198 28.738 -0.211 0.000 1.257 23 Q HN 0.756 nan 8.270 nan 0.000 0.462 24 R N 1.868 122.134 120.500 -0.390 0.000 2.189 24 R HA -0.115 4.225 4.340 -0.000 0.000 0.223 24 R C 0.364 176.616 176.300 -0.081 0.000 1.092 24 R CA 1.503 57.373 56.100 -0.383 0.000 0.989 24 R CB -0.509 29.660 30.300 -0.218 0.000 0.876 24 R HN 0.684 nan 8.270 nan 0.000 0.457 25 N N 0.191 118.814 118.700 -0.129 0.000 2.235 25 N HA 0.071 4.811 4.740 -0.000 0.000 0.209 25 N C 0.616 175.957 175.510 -0.282 0.000 1.122 25 N CA -0.102 52.839 53.050 -0.181 0.000 0.845 25 N CB 0.739 39.058 38.487 -0.280 0.000 1.004 25 N HN -0.037 nan 8.380 nan 0.000 0.499 26 S N -0.396 115.080 115.700 -0.374 0.000 2.348 26 S HA 0.072 4.542 4.470 -0.000 0.000 0.219 26 S C -0.294 173.823 174.600 -0.805 0.000 1.033 26 S CA 0.603 58.361 58.200 -0.737 0.000 0.974 26 S CB -0.156 62.427 63.200 -1.027 0.000 0.868 26 S HN 0.579 nan 8.310 nan 0.000 0.459 27 W N 1.540 122.740 121.300 -0.167 0.000 2.374 27 W HA 0.418 5.078 4.660 0.000 0.000 0.302 27 W C -2.548 173.971 176.519 -0.000 0.000 0.942 27 W CA -1.733 55.537 57.345 -0.124 0.000 1.666 27 W CB 0.509 29.864 29.460 -0.174 0.000 1.593 27 W HN 0.169 nan 8.180 nan 0.000 0.412 28 P HA -0.143 nan 4.420 nan 0.000 0.229 28 P C 1.640 179.031 177.300 0.152 0.000 1.160 28 P CA 1.344 64.519 63.100 0.126 0.000 0.777 28 P CB 0.355 32.080 31.700 0.041 0.000 0.814 29 S N -2.162 113.649 115.700 0.185 0.000 2.528 29 S HA 0.020 4.490 4.470 -0.000 0.000 0.219 29 S C 1.095 175.809 174.600 0.191 0.000 0.985 29 S CA -0.212 58.091 58.200 0.172 0.000 0.914 29 S CB -0.752 62.553 63.200 0.175 0.000 0.776 29 S HN 0.012 nan 8.310 nan 0.000 0.526 30 Q N 1.939 121.885 119.800 0.244 0.000 2.297 30 Q HA 0.508 4.848 4.340 -0.000 0.000 0.267 30 Q C -0.417 175.759 176.000 0.292 0.000 1.006 30 Q CA -0.274 55.685 55.803 0.261 0.000 0.896 30 Q CB 0.392 29.290 28.738 0.267 0.000 1.186 30 Q HN 0.637 nan 8.270 nan 0.000 0.392 31 I N -0.247 120.490 120.570 0.278 0.000 2.957 31 I HA 0.722 4.892 4.170 -0.000 0.000 0.310 31 I C -0.665 175.635 176.117 0.304 0.000 1.063 31 I CA -0.758 60.686 61.300 0.239 0.000 1.033 31 I CB 2.438 40.510 38.000 0.120 0.000 1.230 31 I HN 0.420 nan 8.210 nan 0.000 0.447 32 S N 3.055 118.838 115.700 0.140 0.000 2.454 32 S HA 0.732 5.202 4.470 -0.000 0.000 0.306 32 S C -1.052 173.552 174.600 0.007 0.000 1.100 32 S CA -0.562 57.662 58.200 0.040 0.000 1.087 32 S CB 0.848 63.878 63.200 -0.283 0.000 1.019 32 S HN 0.725 nan 8.310 nan 0.000 0.480 33 L N 5.613 126.814 121.223 -0.037 0.000 2.287 33 L HA 0.593 4.933 4.340 -0.000 0.000 0.287 33 L C -0.638 176.265 176.870 0.055 0.000 1.022 33 L CA 0.245 55.088 54.840 0.005 0.000 0.814 33 L CB 1.264 43.304 42.059 -0.032 0.000 1.217 33 L HN 0.749 nan 8.230 nan 0.000 0.420 34 Q N 4.084 124.004 119.800 0.199 0.000 2.433 34 Q HA 0.528 4.868 4.340 -0.000 0.000 0.279 34 Q C -1.719 174.594 176.000 0.521 0.000 1.105 34 Q CA -0.801 55.160 55.803 0.264 0.000 0.815 34 Q CB 2.686 31.522 28.738 0.163 0.000 1.403 34 Q HN 0.657 nan 8.270 nan 0.000 0.435 35 Y N -2.256 118.247 120.300 0.337 0.000 2.570 35 Y HA 0.623 5.173 4.550 -0.000 0.000 0.345 35 Y C -0.898 174.913 175.900 -0.148 0.000 1.014 35 Y CA -1.411 56.727 58.100 0.064 0.000 1.063 35 Y CB 1.335 39.600 38.460 -0.325 0.000 1.272 35 Y HN 0.481 nan 8.280 nan 0.000 0.477 36 R N 1.968 122.116 120.500 -0.587 0.000 2.265 36 R HA 0.408 4.748 4.340 -0.000 0.000 0.314 36 R C -0.765 175.234 176.300 -0.501 0.000 1.053 36 R CA -0.132 55.290 56.100 -1.129 0.000 0.931 36 R CB 0.718 30.253 30.300 -1.274 0.000 1.024 36 R HN 0.856 nan 8.270 nan 0.000 0.457 37 S N 3.754 119.130 115.700 -0.540 0.000 2.622 37 S HA 0.474 4.944 4.470 -0.000 0.000 0.283 37 S C 0.555 175.001 174.600 -0.256 0.000 1.197 37 S CA 0.289 58.333 58.200 -0.261 0.000 1.146 37 S CB 0.924 63.966 63.200 -0.263 0.000 1.007 37 S HN 1.024 nan 8.310 nan 0.000 0.478 38 G N 4.090 112.769 108.800 -0.203 0.000 2.595 38 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.297 38 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.297 38 G C 0.757 175.522 174.900 -0.225 0.000 1.181 38 G CA 0.756 45.754 45.100 -0.171 0.000 0.963 38 G HN 1.978 nan 8.290 nan 0.000 0.541 39 S N -0.178 115.398 115.700 -0.206 0.000 2.730 39 S HA 0.617 5.087 4.470 -0.000 0.000 0.244 39 S C 0.575 175.039 174.600 -0.225 0.000 1.022 39 S CA 0.925 59.000 58.200 -0.208 0.000 1.014 39 S CB 0.383 63.513 63.200 -0.116 0.000 0.963 39 S HN 1.799 nan 8.310 nan 0.000 0.540 40 S N 0.158 115.697 115.700 -0.270 0.000 2.722 40 S HA 0.772 5.242 4.470 -0.000 0.000 0.292 40 S C -1.193 173.156 174.600 -0.418 0.000 1.135 40 S CA -0.879 57.193 58.200 -0.213 0.000 1.003 40 S CB 0.376 63.496 63.200 -0.133 0.000 1.067 40 S HN 0.524 nan 8.310 nan 0.000 0.546 41 W N 0.047 121.232 121.300 -0.192 0.000 2.683 41 W HA 0.672 5.332 4.660 0.000 0.000 0.329 41 W C -0.375 175.985 176.519 -0.266 0.000 1.037 41 W CA -0.581 56.617 57.345 -0.245 0.000 1.232 41 W CB 1.880 31.229 29.460 -0.185 0.000 1.390 41 W HN 0.943 nan 8.180 nan 0.000 0.465 42 A N 2.286 124.994 122.820 -0.188 0.000 2.343 42 A HA 0.454 4.774 4.320 -0.000 0.000 0.316 42 A C -1.360 176.170 177.584 -0.091 0.000 1.104 42 A CA -0.852 51.059 52.037 -0.210 0.000 0.768 42 A CB 0.542 19.311 19.000 -0.385 0.000 1.213 42 A HN 0.729 nan 8.150 nan 0.000 0.456 43 H N 1.377 120.429 119.070 -0.030 0.000 3.004 43 H HA 0.295 4.850 4.556 -0.000 0.000 0.316 43 H C 0.985 176.412 175.328 0.165 0.000 1.014 43 H CA 1.900 57.967 56.048 0.031 0.000 1.454 43 H CB 1.030 30.760 29.762 -0.054 0.000 1.472 43 H HN 0.610 nan 8.280 nan 0.000 0.571 44 T N 2.984 117.422 114.554 -0.194 0.000 3.058 44 T HA 0.236 4.586 4.350 -0.000 0.000 0.247 44 T C -0.188 174.426 174.700 -0.143 0.000 0.987 44 T CA 0.587 62.706 62.100 0.031 0.000 1.062 44 T CB 0.213 69.270 68.868 0.315 0.000 1.048 44 T HN 0.619 nan 8.240 nan 0.000 0.468 45 c N 0.248 118.649 118.600 -0.332 0.000 3.291 45 c HA 0.829 5.399 4.570 -0.000 0.000 0.316 45 c C 0.870 174.929 174.090 -0.052 0.000 1.391 45 c CA -1.043 55.204 56.329 -0.137 0.000 1.394 45 c CB 1.230 43.678 42.510 -0.104 0.000 1.744 45 c HN 0.589 nan 8.230 nan 0.000 0.461 46 G N -0.369 108.507 108.800 0.126 0.000 2.537 46 G HA2 0.741 4.701 3.960 -0.000 0.000 0.297 46 G HA3 0.741 4.701 3.960 -0.000 0.000 0.297 46 G C -0.251 174.702 174.900 0.088 0.000 1.310 46 G CA 0.264 45.489 45.100 0.209 0.000 1.027 46 G HN 1.400 nan 8.290 nan 0.000 0.505 47 G N -2.412 106.455 108.800 0.112 0.000 2.506 47 G HA2 0.532 4.492 3.960 -0.000 0.000 0.292 47 G HA3 0.532 4.492 3.960 -0.000 0.000 0.292 47 G C -1.431 173.521 174.900 0.086 0.000 1.425 47 G CA -0.374 44.763 45.100 0.062 0.000 0.788 47 G HN 0.706 nan 8.290 nan 0.000 0.490 48 T N 0.807 115.402 114.554 0.068 0.000 2.881 48 T HA 0.414 4.764 4.350 -0.000 0.000 0.291 48 T C -0.493 174.258 174.700 0.086 0.000 0.990 48 T CA -0.366 61.781 62.100 0.077 0.000 0.976 48 T CB 1.573 70.468 68.868 0.044 0.000 0.970 48 T HN 0.622 nan 8.240 nan 0.000 0.438 49 L N 5.785 127.067 121.223 0.098 0.000 2.562 49 L HA 0.302 4.642 4.340 -0.000 0.000 0.271 49 L C 0.963 177.891 176.870 0.097 0.000 1.167 49 L CA 0.510 55.406 54.840 0.094 0.000 0.917 49 L CB -0.188 41.924 42.059 0.088 0.000 1.187 49 L HN 0.785 nan 8.230 nan 0.000 0.482 50 I N 0.674 121.311 120.570 0.113 0.000 4.139 50 I HA 0.385 4.555 4.170 -0.000 0.000 0.320 50 I C 0.579 176.757 176.117 0.102 0.000 1.290 50 I CA -0.219 61.138 61.300 0.095 0.000 1.253 50 I CB 0.017 38.062 38.000 0.076 0.000 1.122 50 I HN 0.396 nan 8.210 nan 0.000 0.421 51 R N 1.183 121.775 120.500 0.153 0.000 2.930 51 R HA 0.435 4.775 4.340 -0.000 0.000 0.257 51 R C 0.469 176.843 176.300 0.123 0.000 1.107 51 R CA -0.628 55.568 56.100 0.160 0.000 0.999 51 R CB 0.685 31.163 30.300 0.296 0.000 1.209 51 R HN 0.103 nan 8.270 nan 0.000 0.486 52 Q N 0.778 120.633 119.800 0.091 0.000 2.291 52 Q HA -0.090 4.250 4.340 -0.000 0.000 0.205 52 Q C 0.512 176.524 176.000 0.021 0.000 0.970 52 Q CA 1.344 57.178 55.803 0.051 0.000 0.876 52 Q CB 0.153 28.914 28.738 0.038 0.000 0.935 52 Q HN 0.439 nan 8.270 nan 0.000 0.455 53 N N -1.404 117.310 118.700 0.023 0.000 2.338 53 N HA 0.033 4.773 4.740 -0.000 0.000 0.251 53 N C -1.377 173.954 175.510 -0.299 0.000 1.199 53 N CA -0.133 52.844 53.050 -0.122 0.000 0.879 53 N CB 0.066 38.459 38.487 -0.155 0.000 1.159 53 N HN 0.065 nan 8.380 nan 0.000 0.514 54 W N 0.029 121.324 121.300 -0.009 0.000 3.097 54 W HA 0.564 5.224 4.660 -0.000 0.000 0.335 54 W C -1.035 175.478 176.519 -0.009 0.000 1.114 54 W CA -0.691 56.645 57.345 -0.016 0.000 1.231 54 W CB 1.824 31.267 29.460 -0.029 0.000 1.388 54 W HN -0.313 nan 8.180 nan 0.000 0.485 55 V N 4.645 124.663 119.914 0.174 0.000 2.555 55 V HA 0.477 4.597 4.120 -0.000 0.000 0.302 55 V C -0.226 175.944 176.094 0.128 0.000 1.038 55 V CA -1.131 61.239 62.300 0.117 0.000 0.887 55 V CB 1.902 33.751 31.823 0.043 0.000 0.991 55 V HN 0.591 nan 8.190 nan 0.000 0.434 56 M N 4.336 123.993 119.600 0.094 0.000 2.157 56 M HA 0.596 5.076 4.480 -0.000 0.000 0.354 56 M C -0.348 175.964 176.300 0.021 0.000 1.170 56 M CA 0.419 55.763 55.300 0.073 0.000 1.060 56 M CB 1.370 34.010 32.600 0.066 0.000 1.615 56 M HN 0.824 nan 8.290 nan 0.000 0.460 57 T N 2.741 117.283 114.554 -0.021 0.000 2.696 57 T HA 0.824 5.174 4.350 -0.000 0.000 0.291 57 T C -1.386 173.218 174.700 -0.160 0.000 1.095 57 T CA -0.459 61.588 62.100 -0.088 0.000 1.026 57 T CB 1.410 70.206 68.868 -0.120 0.000 1.390 57 T HN 0.821 nan 8.240 nan 0.000 0.513 58 A N 0.322 122.986 122.820 -0.259 0.000 2.302 58 A HA 0.749 5.069 4.320 -0.000 0.000 0.285 58 A C 1.409 178.700 177.584 -0.489 0.000 1.105 58 A CA 0.232 52.045 52.037 -0.374 0.000 0.816 58 A CB 0.272 18.992 19.000 -0.467 0.000 1.067 58 A HN 1.163 nan 8.150 nan 0.000 0.489 59 A N 0.445 122.868 122.820 -0.661 0.000 1.968 59 A HA -0.066 4.254 4.320 -0.000 0.000 0.217 59 A C 1.716 178.869 177.584 -0.717 0.000 1.169 59 A CA 1.489 53.046 52.037 -0.799 0.000 0.638 59 A CB -0.935 17.279 19.000 -1.311 0.000 0.812 59 A HN 1.053 nan 8.150 nan 0.000 0.446 60 H N -1.859 116.786 119.070 -0.708 0.000 2.561 60 H HA -0.041 4.515 4.556 0.000 0.000 0.278 60 H C 1.725 177.019 175.328 -0.057 0.000 1.014 60 H CA 1.215 57.176 56.048 -0.146 0.000 1.211 60 H CB -0.667 29.133 29.762 0.064 0.000 1.365 60 H HN 0.412 nan 8.280 nan 0.000 0.594 61 c N 1.262 119.598 118.600 -0.440 0.000 2.475 61 c HA -0.013 4.557 4.570 -0.000 0.000 0.279 61 c C 2.438 176.415 174.090 -0.188 0.000 1.322 61 c CA 0.811 56.951 56.329 -0.315 0.000 1.734 61 c CB -0.411 41.865 42.510 -0.390 0.000 2.005 61 c HN 0.662 nan 8.230 nan 0.000 0.495 62 V N -2.613 117.156 119.914 -0.243 0.000 3.121 62 V HA 0.252 4.372 4.120 -0.000 0.000 0.344 62 V C 0.999 177.115 176.094 0.037 0.000 1.390 62 V CA 0.385 62.549 62.300 -0.226 0.000 1.177 62 V CB -0.635 30.934 31.823 -0.424 0.000 1.163 62 V HN 0.227 nan 8.190 nan 0.000 0.484 63 D N 1.475 121.935 120.400 0.100 0.000 2.092 63 D HA -0.099 4.541 4.640 -0.000 0.000 0.193 63 D C 1.407 177.807 176.300 0.167 0.000 0.994 63 D CA 1.252 55.363 54.000 0.185 0.000 0.828 63 D CB 0.065 41.009 40.800 0.240 0.000 0.963 63 D HN 0.426 nan 8.370 nan 0.000 0.450 64 R N 1.277 121.875 120.500 0.164 0.000 2.641 64 R HA 0.066 4.406 4.340 -0.000 0.000 0.269 64 R C 0.098 176.477 176.300 0.131 0.000 1.074 64 R CA 0.047 56.209 56.100 0.104 0.000 1.133 64 R CB 0.531 30.837 30.300 0.011 0.000 1.029 64 R HN 0.113 nan 8.270 nan 0.000 0.488 65 E N 4.274 124.505 120.200 0.052 0.000 1.979 65 E HA 0.109 4.458 4.350 -0.000 0.000 0.285 65 E C -0.406 176.165 176.600 -0.047 0.000 1.188 65 E CA 0.053 56.482 56.400 0.047 0.000 1.214 65 E CB 0.118 29.837 29.700 0.032 0.000 1.210 65 E HN 0.262 nan 8.360 nan 0.000 0.477 66 L N 0.297 121.434 121.223 -0.142 0.000 2.313 66 L HA 0.415 4.755 4.340 -0.000 0.000 0.268 66 L C 0.599 177.181 176.870 -0.481 0.000 1.010 66 L CA -0.935 53.636 54.840 -0.449 0.000 0.814 66 L CB 1.646 43.168 42.059 -0.895 0.000 1.304 66 L HN 0.002 nan 8.230 nan 0.000 0.441 67 T N 1.279 115.616 114.554 -0.361 0.000 2.780 67 T HA 0.482 4.832 4.350 -0.000 0.000 0.294 67 T C -0.612 174.004 174.700 -0.140 0.000 0.949 67 T CA 0.034 62.052 62.100 -0.137 0.000 1.074 67 T CB 0.032 68.866 68.868 -0.056 0.000 0.910 67 T HN 0.096 nan 8.240 nan 0.000 0.501 68 F N 2.818 122.924 119.950 0.261 0.000 2.507 68 F HA 0.675 5.202 4.527 -0.000 0.000 0.327 68 F C 0.719 176.661 175.800 0.236 0.000 1.068 68 F CA -1.151 57.022 58.000 0.289 0.000 0.965 68 F CB 1.568 40.658 39.000 0.150 0.000 1.192 68 F HN 0.450 nan 8.300 nan 0.000 0.476 69 R N 0.237 120.924 120.500 0.312 0.000 2.808 69 R HA 0.892 5.232 4.340 -0.000 0.000 0.272 69 R C -2.403 173.893 176.300 -0.007 0.000 0.995 69 R CA -0.929 55.159 56.100 -0.020 0.000 0.917 69 R CB 1.722 31.708 30.300 -0.524 0.000 1.217 69 R HN 0.426 nan 8.270 nan 0.000 0.471 70 V N 2.092 121.985 119.914 -0.036 0.000 2.459 70 V HA 0.427 4.546 4.120 -0.000 0.000 0.295 70 V C -0.648 175.417 176.094 -0.049 0.000 1.029 70 V CA -0.707 61.578 62.300 -0.025 0.000 0.874 70 V CB 1.940 33.751 31.823 -0.021 0.000 0.985 70 V HN 0.575 nan 8.190 nan 0.000 0.438 71 V N 5.949 125.829 119.914 -0.056 0.000 2.384 71 V HA 0.556 4.676 4.120 -0.000 0.000 0.287 71 V C -0.083 175.955 176.094 -0.092 0.000 1.020 71 V CA -0.585 61.631 62.300 -0.140 0.000 0.850 71 V CB 1.641 33.378 31.823 -0.143 0.000 0.987 71 V HN 0.721 nan 8.190 nan 0.000 0.436 72 V N 1.502 121.345 119.914 -0.119 0.000 2.881 72 V HA 0.995 5.115 4.120 -0.000 0.000 0.316 72 V C 1.018 177.087 176.094 -0.041 0.000 1.070 72 V CA 0.001 62.290 62.300 -0.019 0.000 0.976 72 V CB 1.137 32.962 31.823 0.002 0.000 1.038 72 V HN 1.468 nan 8.190 nan 0.000 0.446 73 G N 0.994 109.834 108.800 0.068 0.000 2.179 73 G HA2 -0.266 3.693 3.960 -0.000 0.000 0.257 73 G HA3 -0.266 3.693 3.960 -0.000 0.000 0.257 73 G C 0.033 174.969 174.900 0.060 0.000 1.010 73 G CA 0.746 45.896 45.100 0.084 0.000 0.736 73 G HN 1.442 nan 8.290 nan 0.000 0.513 74 E N -0.814 119.464 120.200 0.130 0.000 2.331 74 E HA 0.610 4.959 4.350 -0.000 0.000 0.272 74 E C 0.832 177.706 176.600 0.456 0.000 1.036 74 E CA -0.411 56.101 56.400 0.187 0.000 0.864 74 E CB 0.726 30.474 29.700 0.079 0.000 1.035 74 E HN 0.407 nan 8.360 nan 0.000 0.408 75 H N 2.638 121.885 119.070 0.295 0.000 1.955 75 H HA 0.313 4.869 4.556 -0.000 0.000 0.196 75 H C -0.577 174.981 175.328 0.384 0.000 0.891 75 H CA 0.143 56.390 56.048 0.331 0.000 1.001 75 H CB 0.267 30.120 29.762 0.151 0.000 1.195 75 H HN 0.456 nan 8.280 nan 0.000 0.384 76 N N 1.435 120.141 118.700 0.010 0.000 2.419 76 N HA 0.099 4.839 4.740 -0.000 0.000 0.277 76 N C 0.753 176.284 175.510 0.036 0.000 1.006 76 N CA -0.045 52.984 53.050 -0.036 0.000 0.923 76 N CB 1.279 39.734 38.487 -0.053 0.000 1.140 76 N HN 0.380 nan 8.380 nan 0.000 0.488 77 L N 2.943 124.175 121.223 0.016 0.000 2.141 77 L HA -0.046 4.294 4.340 -0.000 0.000 0.209 77 L C 1.632 178.472 176.870 -0.049 0.000 1.094 77 L CA 0.890 55.665 54.840 -0.108 0.000 0.763 77 L CB -0.092 41.835 42.059 -0.221 0.000 0.908 77 L HN 0.589 nan 8.230 nan 0.000 0.437 78 N N -1.175 117.515 118.700 -0.017 0.000 2.356 78 N HA 0.036 4.776 4.740 -0.000 0.000 0.178 78 N C 0.302 175.815 175.510 0.004 0.000 1.075 78 N CA 0.192 53.239 53.050 -0.005 0.000 0.889 78 N CB 0.607 39.094 38.487 0.000 0.000 0.999 78 N HN 0.441 nan 8.380 nan 0.000 0.464 79 Q N 0.803 120.609 119.800 0.010 0.000 2.248 79 Q HA 0.248 4.588 4.340 -0.000 0.000 0.263 79 Q C -0.744 175.271 176.000 0.025 0.000 1.007 79 Q CA -0.823 54.989 55.803 0.016 0.000 0.877 79 Q CB 1.580 30.328 28.738 0.016 0.000 1.315 79 Q HN -0.029 nan 8.270 nan 0.000 0.454 80 N N 0.505 119.221 118.700 0.026 0.000 2.497 80 N HA 0.027 4.767 4.740 -0.000 0.000 0.271 80 N C -0.354 175.167 175.510 0.018 0.000 1.142 80 N CA 0.412 53.480 53.050 0.031 0.000 0.965 80 N CB 0.666 39.170 38.487 0.028 0.000 1.077 80 N HN 0.502 nan 8.380 nan 0.000 0.462 81 N N 1.893 120.598 118.700 0.009 0.000 2.392 81 N HA 0.172 4.912 4.740 -0.000 0.000 0.177 81 N C 0.628 176.099 175.510 -0.064 0.000 1.066 81 N CA 0.533 53.579 53.050 -0.007 0.000 0.895 81 N CB 0.338 38.834 38.487 0.014 0.000 0.988 81 N HN 0.748 nan 8.380 nan 0.000 0.457 82 G N 0.180 108.940 108.800 -0.067 0.000 2.137 82 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.237 82 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.237 82 G C 0.714 175.519 174.900 -0.158 0.000 1.002 82 G CA 0.927 45.978 45.100 -0.082 0.000 0.702 82 G HN 0.466 nan 8.290 nan 0.000 0.515 83 T N -3.077 111.348 114.554 -0.216 0.000 3.041 83 T HA 0.446 4.796 4.350 -0.000 0.000 0.276 83 T C 0.383 174.953 174.700 -0.217 0.000 0.948 83 T CA 0.512 62.413 62.100 -0.332 0.000 0.885 83 T CB 0.900 69.359 68.868 -0.683 0.000 1.175 83 T HN 0.295 nan 8.240 nan 0.000 0.529 84 E N 1.839 121.915 120.200 -0.207 0.000 2.366 84 E HA 0.551 4.901 4.350 -0.000 0.000 0.266 84 E C -0.366 176.001 176.600 -0.389 0.000 1.051 84 E CA -0.045 56.153 56.400 -0.338 0.000 0.884 84 E CB 0.671 30.035 29.700 -0.560 0.000 1.006 84 E HN 0.391 nan 8.360 nan 0.000 0.417 85 Q N 1.456 120.972 119.800 -0.474 0.000 2.304 85 Q HA 0.369 4.709 4.340 -0.000 0.000 0.270 85 Q C -1.474 174.243 176.000 -0.472 0.000 1.035 85 Q CA -0.647 54.941 55.803 -0.358 0.000 0.781 85 Q CB 1.399 30.040 28.738 -0.163 0.000 1.261 85 Q HN 0.507 nan 8.270 nan 0.000 0.444 86 Y N 0.798 121.041 120.300 -0.095 0.000 2.352 86 Y HA 0.646 5.196 4.550 -0.000 0.000 0.339 86 Y C -0.322 175.500 175.900 -0.130 0.000 0.992 86 Y CA -0.907 57.105 58.100 -0.147 0.000 1.100 86 Y CB 1.866 40.203 38.460 -0.206 0.000 1.192 86 Y HN 0.349 nan 8.280 nan 0.000 0.458 87 V N 2.545 122.459 119.914 0.000 0.000 2.888 87 V HA 0.880 5.000 4.120 -0.000 0.000 0.309 87 V C -0.146 175.923 176.094 -0.041 0.000 1.114 87 V CA -0.500 61.785 62.300 -0.025 0.000 0.940 87 V CB 1.806 33.607 31.823 -0.037 0.000 1.021 87 V HN 0.894 nan 8.190 nan 0.000 0.426 88 G N 3.683 112.467 108.800 -0.027 0.000 2.572 88 G HA2 0.508 4.468 3.960 -0.000 0.000 0.261 88 G HA3 0.508 4.468 3.960 -0.000 0.000 0.261 88 G C -0.659 174.240 174.900 -0.002 0.000 1.197 88 G CA -0.404 44.697 45.100 0.001 0.000 0.870 88 G HN 1.025 nan 8.290 nan 0.000 0.548 89 V N 1.145 121.083 119.914 0.040 0.000 2.350 89 V HA 0.169 4.289 4.120 -0.000 0.000 0.276 89 V C 1.034 177.131 176.094 0.005 0.000 1.028 89 V CA -0.162 62.144 62.300 0.010 0.000 0.860 89 V CB 0.963 32.825 31.823 0.064 0.000 0.990 89 V HN 1.013 nan 8.190 nan 0.000 0.453 90 Q N 4.506 124.273 119.800 -0.057 0.000 2.339 90 Q HA 0.173 4.513 4.340 -0.000 0.000 0.205 90 Q C 0.748 176.722 176.000 -0.044 0.000 0.925 90 Q CA 0.787 56.564 55.803 -0.044 0.000 0.898 90 Q CB 0.619 29.316 28.738 -0.067 0.000 1.013 90 Q HN 0.600 nan 8.270 nan 0.000 0.504 91 K N 0.430 120.779 120.400 -0.086 0.000 2.468 91 K HA 0.496 4.816 4.320 -0.000 0.000 0.252 91 K C -1.691 174.900 176.600 -0.015 0.000 0.932 91 K CA -0.688 55.578 56.287 -0.035 0.000 0.794 91 K CB 1.656 34.135 32.500 -0.036 0.000 1.241 91 K HN 0.160 nan 8.250 nan 0.000 0.428 92 I N 4.137 124.730 120.570 0.038 0.000 2.362 92 I HA 0.295 4.465 4.170 -0.000 0.000 0.289 92 I C -0.886 175.294 176.117 0.104 0.000 0.994 92 I CA -1.118 60.209 61.300 0.046 0.000 1.158 92 I CB 1.952 39.968 38.000 0.027 0.000 1.315 92 I HN 0.238 nan 8.210 nan 0.000 0.451 93 V N 7.400 127.414 119.914 0.167 0.000 2.349 93 V HA 0.268 4.388 4.120 -0.000 0.000 0.284 93 V C -0.059 176.213 176.094 0.296 0.000 1.014 93 V CA -0.701 61.731 62.300 0.220 0.000 0.826 93 V CB 1.811 33.772 31.823 0.230 0.000 1.009 93 V HN 0.503 nan 8.190 nan 0.000 0.431 94 V N 4.679 124.732 119.914 0.231 0.000 2.644 94 V HA 0.480 4.600 4.120 -0.000 0.000 0.295 94 V C 0.387 176.604 176.094 0.205 0.000 1.053 94 V CA -0.365 62.049 62.300 0.190 0.000 0.987 94 V CB 1.288 33.176 31.823 0.108 0.000 1.006 94 V HN 0.954 nan 8.190 nan 0.000 0.472 95 H N 7.659 126.658 119.070 -0.118 0.000 3.192 95 H HA 0.089 4.645 4.556 -0.000 0.000 0.295 95 H C -1.689 173.607 175.328 -0.054 0.000 0.943 95 H CA 0.107 55.943 56.048 -0.353 0.000 1.416 95 H CB 0.823 30.316 29.762 -0.448 0.000 1.434 95 H HN 0.561 nan 8.280 nan 0.000 0.565 96 P HA -0.270 nan 4.420 nan 0.000 0.221 96 P C 0.190 177.324 177.300 -0.276 0.000 1.153 96 P CA 1.740 64.638 63.100 -0.338 0.000 0.858 96 P CB 0.010 31.413 31.700 -0.496 0.000 0.783 97 Y N -4.287 115.924 120.300 -0.148 0.000 2.467 97 Y HA 0.154 4.704 4.550 -0.000 0.000 0.250 97 Y C 1.053 176.909 175.900 -0.073 0.000 1.155 97 Y CA -1.008 56.918 58.100 -0.290 0.000 1.249 97 Y CB -0.382 37.495 38.460 -0.971 0.000 1.146 97 Y HN 0.061 nan 8.280 nan 0.000 0.524 98 W N 3.213 124.587 121.300 0.125 0.000 2.251 98 W HA 0.078 4.738 4.660 -0.000 0.000 0.327 98 W C -0.703 175.890 176.519 0.122 0.000 1.361 98 W CA 0.462 57.915 57.345 0.180 0.000 1.234 98 W CB 0.457 29.992 29.460 0.124 0.000 1.212 98 W HN 0.067 nan 8.180 nan 0.000 0.557 99 N N 4.257 122.500 118.700 -0.761 0.000 2.461 99 N HA 0.043 4.783 4.740 -0.000 0.000 0.284 99 N C 0.679 175.444 175.510 -1.242 0.000 1.049 99 N CA -0.155 52.414 53.050 -0.801 0.000 0.889 99 N CB 1.537 39.823 38.487 -0.335 0.000 1.365 99 N HN 0.403 nan 8.380 nan 0.000 0.499 100 T N 1.186 115.114 114.554 -1.043 0.000 2.699 100 T HA -0.162 4.188 4.350 -0.000 0.000 0.268 100 T C 0.705 175.192 174.700 -0.355 0.000 1.036 100 T CA 1.307 63.064 62.100 -0.571 0.000 1.147 100 T CB -0.116 68.658 68.868 -0.157 0.000 0.862 100 T HN 0.557 nan 8.240 nan 0.000 0.446 101 D N 1.075 121.306 120.400 -0.283 0.000 2.378 101 D HA 0.009 4.649 4.640 -0.000 0.000 0.227 101 D C 0.359 176.537 176.300 -0.203 0.000 1.012 101 D CA 0.671 54.557 54.000 -0.189 0.000 0.905 101 D CB -0.015 40.704 40.800 -0.135 0.000 0.895 101 D HN 0.340 nan 8.370 nan 0.000 0.532 102 D N 0.498 120.722 120.400 -0.293 0.000 2.517 102 D HA 0.014 4.654 4.640 -0.000 0.000 0.263 102 D C 0.785 176.912 176.300 -0.289 0.000 1.233 102 D CA -0.382 53.468 54.000 -0.250 0.000 0.849 102 D CB 0.963 41.654 40.800 -0.182 0.000 1.261 102 D HN -0.237 nan 8.370 nan 0.000 0.516 103 V N 2.456 122.209 119.914 -0.268 0.000 2.759 103 V HA -0.080 4.040 4.120 -0.000 0.000 0.256 103 V C 1.949 177.934 176.094 -0.181 0.000 1.080 103 V CA 2.278 64.496 62.300 -0.136 0.000 1.101 103 V CB -0.135 31.572 31.823 -0.194 0.000 0.698 103 V HN 0.498 nan 8.190 nan 0.000 0.477 104 A N -0.417 122.233 122.820 -0.283 0.000 2.168 104 A HA 0.191 4.511 4.320 -0.000 0.000 0.215 104 A C 2.320 179.874 177.584 -0.051 0.000 1.152 104 A CA 1.375 53.314 52.037 -0.163 0.000 0.716 104 A CB -0.562 18.341 19.000 -0.163 0.000 0.794 104 A HN 0.785 nan 8.150 nan 0.000 0.465 105 A N -1.073 121.708 122.820 -0.065 0.000 2.015 105 A HA 0.411 4.731 4.320 -0.000 0.000 0.219 105 A C 1.694 179.214 177.584 -0.107 0.000 1.163 105 A CA 1.658 53.667 52.037 -0.048 0.000 0.646 105 A CB -0.887 18.109 19.000 -0.007 0.000 0.806 105 A HN 2.056 nan 8.150 nan 0.000 0.448 106 G N -2.771 106.016 108.800 -0.022 0.000 2.548 106 G HA2 -0.019 3.941 3.960 -0.000 0.000 0.208 106 G HA3 -0.019 3.941 3.960 -0.000 0.000 0.208 106 G C 0.138 175.038 174.900 -0.000 0.000 1.308 106 G CA -0.009 45.018 45.100 -0.121 0.000 0.924 106 G HN 1.169 nan 8.290 nan 0.000 0.540 107 Y N -1.655 118.702 120.300 0.095 0.000 4.409 107 Y HA -0.160 4.390 4.550 -0.000 0.000 0.228 107 Y C 0.894 176.764 175.900 -0.050 0.000 1.108 107 Y CA 0.943 59.002 58.100 -0.070 0.000 1.955 107 Y CB -1.875 36.637 38.460 0.087 0.000 1.615 107 Y HN 0.745 nan 8.280 nan 0.000 0.665 108 D N 1.614 122.009 120.400 -0.008 0.000 2.551 108 D HA 0.480 5.120 4.640 -0.000 0.000 0.223 108 D C -0.038 176.017 176.300 -0.409 0.000 1.144 108 D CA 0.408 54.206 54.000 -0.337 0.000 1.025 108 D CB -0.344 40.374 40.800 -0.136 0.000 1.085 108 D HN 0.469 nan 8.370 nan 0.000 0.506 109 I N 0.788 121.096 120.570 -0.437 0.000 2.787 109 I HA 0.633 4.803 4.170 -0.000 0.000 0.294 109 I C -1.921 174.083 176.117 -0.189 0.000 1.365 109 I CA -0.510 60.587 61.300 -0.340 0.000 1.029 109 I CB 1.669 39.380 38.000 -0.481 0.000 1.313 109 I HN 0.238 nan 8.210 nan 0.000 0.431 110 A N 6.877 129.677 122.820 -0.034 0.000 2.606 110 A HA 0.849 5.169 4.320 -0.000 0.000 0.293 110 A C -2.209 175.483 177.584 0.179 0.000 1.082 110 A CA -0.563 51.544 52.037 0.116 0.000 0.685 110 A CB 1.901 20.874 19.000 -0.044 0.000 1.284 110 A HN 0.615 nan 8.150 nan 0.000 0.408 111 L N 1.221 122.595 121.223 0.251 0.000 2.376 111 L HA 0.496 4.836 4.340 -0.000 0.000 0.275 111 L C -1.195 175.841 176.870 0.278 0.000 0.987 111 L CA -0.351 54.659 54.840 0.283 0.000 0.828 111 L CB 1.701 43.919 42.059 0.265 0.000 1.249 111 L HN 0.602 nan 8.230 nan 0.000 0.409 112 L N 4.561 125.890 121.223 0.176 0.000 2.276 112 L HA 0.508 4.848 4.340 -0.000 0.000 0.286 112 L C 0.048 176.765 176.870 -0.255 0.000 1.024 112 L CA -0.638 54.189 54.840 -0.021 0.000 0.826 112 L CB 1.167 43.192 42.059 -0.057 0.000 1.211 112 L HN 0.629 nan 8.230 nan 0.000 0.422 113 R N 3.925 124.060 120.500 -0.607 0.000 2.297 113 R HA 0.651 4.991 4.340 -0.000 0.000 0.308 113 R C -0.932 175.064 176.300 -0.506 0.000 1.029 113 R CA -0.690 54.773 56.100 -1.061 0.000 0.929 113 R CB 0.924 30.198 30.300 -1.711 0.000 1.046 113 R HN 0.478 nan 8.270 nan 0.000 0.461 114 L N 3.132 124.090 121.223 -0.441 0.000 2.371 114 L HA 0.249 4.589 4.340 -0.000 0.000 0.272 114 L C 1.520 178.269 176.870 -0.201 0.000 1.124 114 L CA -0.407 54.292 54.840 -0.236 0.000 0.816 114 L CB 1.275 43.229 42.059 -0.175 0.000 1.129 114 L HN 0.999 nan 8.230 nan 0.000 0.448 115 A N 2.718 125.465 122.820 -0.121 0.000 2.076 115 A HA -0.118 4.202 4.320 -0.000 0.000 0.220 115 A C 0.691 178.232 177.584 -0.071 0.000 1.160 115 A CA 1.402 53.390 52.037 -0.082 0.000 0.653 115 A CB -0.169 18.805 19.000 -0.043 0.000 0.801 115 A HN 0.824 nan 8.150 nan 0.000 0.455 116 Q N -2.053 117.703 119.800 -0.073 0.000 2.482 116 Q HA 0.516 4.856 4.340 -0.000 0.000 0.286 116 Q C -0.916 175.049 176.000 -0.058 0.000 1.007 116 Q CA -0.390 55.382 55.803 -0.053 0.000 0.801 116 Q CB 1.837 30.556 28.738 -0.032 0.000 1.455 116 Q HN 0.126 nan 8.270 nan 0.000 0.398 117 S N 0.567 116.243 115.700 -0.040 0.000 2.548 117 S HA 0.450 4.920 4.470 -0.000 0.000 0.277 117 S C 0.018 174.607 174.600 -0.017 0.000 1.315 117 S CA -0.787 57.397 58.200 -0.026 0.000 1.050 117 S CB 0.430 63.625 63.200 -0.008 0.000 0.918 117 S HN 0.447 nan 8.310 nan 0.000 0.497 118 V N 1.611 121.518 119.914 -0.012 0.000 2.904 118 V HA 0.516 4.636 4.120 -0.000 0.000 0.305 118 V C 0.342 176.439 176.094 0.004 0.000 1.067 118 V CA -0.662 61.633 62.300 -0.008 0.000 1.044 118 V CB 0.754 32.573 31.823 -0.008 0.000 1.050 118 V HN 0.705 nan 8.190 nan 0.000 0.475 119 T N 5.354 119.911 114.554 0.004 0.000 2.749 119 T HA 0.467 4.817 4.350 -0.000 0.000 0.295 119 T C 0.013 174.728 174.700 0.024 0.000 0.936 119 T CA -0.180 61.928 62.100 0.013 0.000 1.060 119 T CB 0.244 69.119 68.868 0.011 0.000 0.904 119 T HN 0.558 nan 8.240 nan 0.000 0.500 120 L N 5.243 126.481 121.223 0.026 0.000 2.367 120 L HA 0.407 4.747 4.340 -0.000 0.000 0.275 120 L C 0.574 177.461 176.870 0.029 0.000 1.129 120 L CA -0.346 54.512 54.840 0.030 0.000 0.839 120 L CB 0.174 42.248 42.059 0.025 0.000 1.133 120 L HN 0.824 nan 8.230 nan 0.000 0.453 121 N N -0.472 118.249 118.700 0.034 0.000 3.588 121 N HA 0.044 4.784 4.740 -0.000 0.000 0.340 121 N C 0.096 175.590 175.510 -0.027 0.000 1.609 121 N CA -0.385 52.680 53.050 0.025 0.000 0.811 121 N CB 0.584 39.116 38.487 0.075 0.000 2.184 121 N HN 0.176 nan 8.380 nan 0.000 0.577 122 S N -2.122 113.505 115.700 -0.123 0.000 2.547 122 S HA 0.030 4.500 4.470 -0.000 0.000 0.235 122 S C 0.103 174.392 174.600 -0.519 0.000 0.980 122 S CA 0.798 58.781 58.200 -0.362 0.000 0.941 122 S CB -0.539 62.345 63.200 -0.526 0.000 0.763 122 S HN 0.496 nan 8.310 nan 0.000 0.532 123 Y N -0.093 120.196 120.300 -0.018 0.000 2.535 123 Y HA 0.433 4.983 4.550 -0.000 0.000 0.264 123 Y C 0.347 176.253 175.900 0.011 0.000 1.087 123 Y CA -0.289 57.805 58.100 -0.009 0.000 1.285 123 Y CB 0.647 39.102 38.460 -0.007 0.000 1.200 123 Y HN 0.034 nan 8.280 nan 0.000 0.514 124 V N 2.547 122.547 119.914 0.143 0.000 2.304 124 V HA 0.400 4.520 4.120 -0.000 0.000 0.278 124 V C -0.515 175.616 176.094 0.061 0.000 1.018 124 V CA -0.606 61.752 62.300 0.096 0.000 0.814 124 V CB 0.834 32.702 31.823 0.074 0.000 1.021 124 V HN 0.047 nan 8.190 nan 0.000 0.440 125 Q N 3.074 122.912 119.800 0.063 0.000 2.484 125 Q HA 0.645 4.985 4.340 -0.000 0.000 0.285 125 Q C -0.871 175.171 176.000 0.070 0.000 1.097 125 Q CA -0.750 55.083 55.803 0.050 0.000 0.802 125 Q CB 3.190 31.947 28.738 0.031 0.000 1.444 125 Q HN 0.578 nan 8.270 nan 0.000 0.429 126 L N 0.495 121.756 121.223 0.064 0.000 2.350 126 L HA 0.511 4.851 4.340 -0.000 0.000 0.275 126 L C 0.982 177.905 176.870 0.089 0.000 1.099 126 L CA -0.798 54.087 54.840 0.075 0.000 0.808 126 L CB 0.739 42.837 42.059 0.063 0.000 1.149 126 L HN 0.626 nan 8.230 nan 0.000 0.442 127 G N 1.794 110.653 108.800 0.099 0.000 2.441 127 G HA2 0.345 4.305 3.960 -0.000 0.000 0.243 127 G HA3 0.345 4.305 3.960 -0.000 0.000 0.243 127 G C -0.307 174.644 174.900 0.086 0.000 1.281 127 G CA -0.367 44.798 45.100 0.110 0.000 0.854 127 G HN 0.332 nan 8.290 nan 0.000 0.560 128 V N 3.855 123.829 119.914 0.100 0.000 2.385 128 V HA 0.236 4.356 4.120 -0.000 0.000 0.269 128 V C 0.574 176.696 176.094 0.048 0.000 1.043 128 V CA -0.290 62.056 62.300 0.076 0.000 0.906 128 V CB 0.638 32.523 31.823 0.103 0.000 0.995 128 V HN 0.487 nan 8.190 nan 0.000 0.467 129 L N 6.948 128.178 121.223 0.011 0.000 2.379 129 L HA 0.507 4.847 4.340 -0.000 0.000 0.269 129 L C -2.084 174.737 176.870 -0.081 0.000 1.084 129 L CA -1.849 52.968 54.840 -0.038 0.000 0.802 129 L CB 0.679 42.723 42.059 -0.024 0.000 1.175 129 L HN 0.417 nan 8.230 nan 0.000 0.448 130 P HA 0.199 nan 4.420 nan 0.000 0.272 130 P C -0.776 176.463 177.300 -0.102 0.000 1.230 130 P CA -0.464 62.494 63.100 -0.237 0.000 0.788 130 P CB 0.482 31.828 31.700 -0.591 0.000 0.949 131 R N 0.752 121.224 120.500 -0.047 0.000 2.679 131 R HA 0.449 4.789 4.340 -0.000 0.000 0.269 131 R C 0.233 176.517 176.300 -0.026 0.000 1.076 131 R CA -0.507 55.579 56.100 -0.024 0.000 1.160 131 R CB 0.218 30.515 30.300 -0.005 0.000 1.054 131 R HN 0.526 nan 8.270 nan 0.000 0.507 132 A N 1.054 123.863 122.820 -0.018 0.000 2.524 132 A HA 0.374 4.694 4.320 -0.000 0.000 0.250 132 A C 1.210 178.782 177.584 -0.020 0.000 1.078 132 A CA 0.725 52.751 52.037 -0.019 0.000 0.761 132 A CB -0.393 18.600 19.000 -0.013 0.000 1.012 132 A HN 0.916 nan 8.150 nan 0.000 0.500 133 G N 2.218 111.002 108.800 -0.028 0.000 2.175 133 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.244 133 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.244 133 G C 0.404 175.298 174.900 -0.010 0.000 0.982 133 G CA 0.327 45.411 45.100 -0.028 0.000 0.641 133 G HN 1.163 nan 8.290 nan 0.000 0.527 134 T N 2.696 117.254 114.554 0.007 0.000 2.769 134 T HA 0.496 4.845 4.350 -0.000 0.000 0.293 134 T C 0.561 175.300 174.700 0.064 0.000 0.931 134 T CA 0.312 62.438 62.100 0.044 0.000 1.139 134 T CB 0.819 69.732 68.868 0.075 0.000 0.881 134 T HN 0.273 nan 8.240 nan 0.000 0.532 135 I N 4.113 124.708 120.570 0.042 0.000 2.441 135 I HA 0.371 4.541 4.170 -0.000 0.000 0.295 135 I C 0.300 176.424 176.117 0.011 0.000 0.994 135 I CA -0.885 60.432 61.300 0.029 0.000 1.144 135 I CB 1.503 39.508 38.000 0.009 0.000 1.314 135 I HN 0.453 nan 8.210 nan 0.000 0.445 136 L N 4.233 125.445 121.223 -0.019 0.000 2.371 136 L HA 0.436 4.776 4.340 -0.000 0.000 0.272 136 L C 0.919 177.758 176.870 -0.051 0.000 1.124 136 L CA -0.460 54.338 54.840 -0.070 0.000 0.816 136 L CB 1.305 43.273 42.059 -0.151 0.000 1.129 136 L HN 0.733 nan 8.230 nan 0.000 0.448 137 A N 2.921 125.709 122.820 -0.052 0.000 2.466 137 A HA 0.023 4.343 4.320 -0.000 0.000 0.238 137 A C 0.133 177.685 177.584 -0.053 0.000 1.074 137 A CA -0.205 51.807 52.037 -0.041 0.000 0.774 137 A CB -0.087 18.892 19.000 -0.036 0.000 1.015 137 A HN 0.827 nan 8.150 nan 0.000 0.498 138 N N 0.484 119.157 118.700 -0.045 0.000 2.441 138 N HA 0.015 4.755 4.740 -0.000 0.000 0.251 138 N C 0.302 175.781 175.510 -0.052 0.000 1.242 138 N CA 0.997 54.014 53.050 -0.055 0.000 0.898 138 N CB -0.029 38.426 38.487 -0.053 0.000 1.100 138 N HN 0.733 nan 8.380 nan 0.000 0.443 139 N N 0.264 118.927 118.700 -0.061 0.000 2.725 139 N HA -0.215 4.525 4.740 -0.000 0.000 0.251 139 N C -1.417 174.059 175.510 -0.056 0.000 1.031 139 N CA 0.788 53.807 53.050 -0.052 0.000 0.720 139 N CB -0.853 37.624 38.487 -0.017 0.000 0.930 139 N HN 0.389 nan 8.380 nan 0.000 0.543 140 S N 0.777 116.418 115.700 -0.097 0.000 2.562 140 S HA 0.411 4.881 4.470 -0.000 0.000 0.275 140 S C -2.224 172.279 174.600 -0.162 0.000 1.281 140 S CA -0.880 57.255 58.200 -0.108 0.000 1.045 140 S CB 1.297 64.414 63.200 -0.139 0.000 0.962 140 S HN 0.169 nan 8.310 nan 0.000 0.503 141 P HA 0.365 nan 4.420 nan 0.000 0.282 141 P C -1.117 176.083 177.300 -0.167 0.000 1.274 141 P CA -0.246 62.754 63.100 -0.166 0.000 0.770 141 P CB 0.119 31.920 31.700 0.167 0.000 0.867 142 c N 4.145 122.488 118.600 -0.428 0.000 2.797 142 c HA 0.537 5.107 4.570 -0.000 0.000 0.306 142 c C -0.775 173.047 174.090 -0.447 0.000 1.207 142 c CA -0.398 55.780 56.329 -0.251 0.000 1.507 142 c CB 1.237 43.566 42.510 -0.302 0.000 2.028 142 c HN 0.508 nan 8.230 nan 0.000 0.475 143 Y N 1.664 121.926 120.300 -0.064 0.000 2.364 143 Y HA 0.647 5.197 4.550 -0.000 0.000 0.340 143 Y C 0.205 176.020 175.900 -0.142 0.000 0.975 143 Y CA -0.584 57.438 58.100 -0.130 0.000 1.089 143 Y CB 1.155 39.438 38.460 -0.295 0.000 1.192 143 Y HN 0.640 nan 8.280 nan 0.000 0.454 144 I N 3.668 124.248 120.570 0.016 0.000 2.440 144 I HA 0.536 4.706 4.170 -0.000 0.000 0.294 144 I C -0.221 175.874 176.117 -0.037 0.000 0.995 144 I CA -0.018 61.307 61.300 0.040 0.000 1.306 144 I CB 0.893 38.984 38.000 0.152 0.000 1.407 144 I HN 0.801 nan 8.210 nan 0.000 0.501 145 T N 2.704 117.219 114.554 -0.064 0.000 2.906 145 T HA 0.956 5.306 4.350 -0.000 0.000 0.295 145 T C -0.365 174.294 174.700 -0.069 0.000 1.075 145 T CA -0.392 61.618 62.100 -0.151 0.000 1.005 145 T CB 1.828 70.471 68.868 -0.376 0.000 1.136 145 T HN 1.149 nan 8.240 nan 0.000 0.498 146 G N -0.393 108.315 108.800 -0.153 0.000 2.339 146 G HA2 0.292 4.252 3.960 -0.000 0.000 0.302 146 G HA3 0.292 4.252 3.960 -0.000 0.000 0.302 146 G C -0.858 173.961 174.900 -0.136 0.000 1.425 146 G CA -0.810 44.248 45.100 -0.070 0.000 0.899 146 G HN 0.702 nan 8.290 nan 0.000 0.619 147 W N 0.950 122.253 121.300 0.005 0.000 3.239 147 W HA 0.338 4.998 4.660 -0.000 0.000 0.348 147 W C 1.349 177.823 176.519 -0.076 0.000 1.183 147 W CA 0.029 57.294 57.345 -0.134 0.000 1.819 147 W CB 0.695 29.863 29.460 -0.485 0.000 1.091 147 W HN 0.868 nan 8.180 nan 0.000 0.629 148 G N 1.251 110.197 108.800 0.244 0.000 2.647 148 G HA2 0.171 4.131 3.960 -0.000 0.000 0.271 148 G HA3 0.171 4.131 3.960 -0.000 0.000 0.271 148 G C -0.294 174.694 174.900 0.146 0.000 1.300 148 G CA -0.516 44.712 45.100 0.213 0.000 0.997 148 G HN -0.181 nan 8.290 nan 0.000 0.533 149 L N -0.279 121.023 121.223 0.132 0.000 2.514 149 L HA 0.139 4.479 4.340 -0.000 0.000 0.280 149 L C 2.120 179.041 176.870 0.085 0.000 1.223 149 L CA 1.088 55.990 54.840 0.103 0.000 0.864 149 L CB 1.014 43.131 42.059 0.096 0.000 1.118 149 L HN 0.728 nan 8.230 nan 0.000 0.494 150 T N -0.697 113.900 114.554 0.073 0.000 3.044 150 T HA 0.278 4.628 4.350 -0.000 0.000 0.250 150 T C 0.821 175.554 174.700 0.056 0.000 1.081 150 T CA -0.186 61.951 62.100 0.061 0.000 1.040 150 T CB 0.280 69.181 68.868 0.055 0.000 0.962 150 T HN 0.286 nan 8.240 nan 0.000 0.506 151 R N 0.856 121.389 120.500 0.056 0.000 2.808 151 R HA 0.499 4.839 4.340 -0.000 0.000 0.272 151 R C -0.983 175.349 176.300 0.053 0.000 0.995 151 R CA -0.593 55.536 56.100 0.050 0.000 0.917 151 R CB 1.388 31.714 30.300 0.044 0.000 1.217 151 R HN 0.063 nan 8.270 nan 0.000 0.471 152 T N 3.229 117.813 114.554 0.049 0.000 2.817 152 T HA 0.068 4.418 4.350 -0.000 0.000 0.295 152 T C 0.514 175.242 174.700 0.048 0.000 0.958 152 T CA 0.236 62.366 62.100 0.051 0.000 1.157 152 T CB -0.077 68.817 68.868 0.044 0.000 0.898 152 T HN 0.475 nan 8.240 nan 0.000 0.536 153 N N 0.961 119.693 118.700 0.053 0.000 2.800 153 N HA -0.139 4.601 4.740 -0.000 0.000 0.250 153 N C 0.663 176.203 175.510 0.050 0.000 1.078 153 N CA 1.117 54.198 53.050 0.050 0.000 0.804 153 N CB -1.337 37.175 38.487 0.041 0.000 1.135 153 N HN 0.766 nan 8.380 nan 0.000 0.565 154 G N -0.024 108.809 108.800 0.054 0.000 2.829 154 G HA2 0.475 4.435 3.960 -0.000 0.000 0.173 154 G HA3 0.475 4.435 3.960 -0.000 0.000 0.173 154 G C 0.161 175.098 174.900 0.061 0.000 1.476 154 G CA 0.285 45.416 45.100 0.053 0.000 1.072 154 G HN 0.369 nan 8.290 nan 0.000 0.577 155 Q N -1.455 118.383 119.800 0.064 0.000 2.528 155 Q HA 0.630 4.969 4.340 -0.000 0.000 0.289 155 Q C -0.908 175.141 176.000 0.082 0.000 1.091 155 Q CA -0.942 54.903 55.803 0.071 0.000 0.797 155 Q CB 1.643 30.416 28.738 0.059 0.000 1.466 155 Q HN 0.348 nan 8.270 nan 0.000 0.436 156 L N 1.090 122.369 121.223 0.094 0.000 2.482 156 L HA 0.405 4.745 4.340 -0.000 0.000 0.273 156 L C 0.248 177.173 176.870 0.092 0.000 1.228 156 L CA -0.236 54.667 54.840 0.105 0.000 0.827 156 L CB 0.337 42.460 42.059 0.107 0.000 1.099 156 L HN 0.824 nan 8.230 nan 0.000 0.494 157 A N 1.309 124.195 122.820 0.111 0.000 2.304 157 A HA 0.320 4.640 4.320 -0.000 0.000 0.301 157 A C 0.554 178.240 177.584 0.171 0.000 1.132 157 A CA -0.424 51.678 52.037 0.109 0.000 0.819 157 A CB 0.942 19.991 19.000 0.082 0.000 1.094 157 A HN 0.889 nan 8.150 nan 0.000 0.492 158 Q N 0.198 120.072 119.800 0.124 0.000 2.123 158 Q HA -0.006 4.334 4.340 -0.000 0.000 0.196 158 Q C 0.711 176.820 176.000 0.181 0.000 0.958 158 Q CA 1.436 57.315 55.803 0.126 0.000 0.841 158 Q CB -0.174 28.596 28.738 0.054 0.000 0.915 158 Q HN 0.926 nan 8.270 nan 0.000 0.455 159 T N -0.999 113.593 114.554 0.062 0.000 2.922 159 T HA 0.422 4.772 4.350 -0.000 0.000 0.285 159 T C -0.118 174.478 174.700 -0.173 0.000 1.005 159 T CA -0.888 61.156 62.100 -0.094 0.000 1.061 159 T CB 1.277 70.061 68.868 -0.140 0.000 1.007 159 T HN 0.031 nan 8.240 nan 0.000 0.502 160 L N 2.557 123.551 121.223 -0.381 0.000 2.455 160 L HA 0.242 4.581 4.340 -0.000 0.000 0.272 160 L C 0.073 176.800 176.870 -0.238 0.000 1.174 160 L CA 0.441 54.856 54.840 -0.708 0.000 0.869 160 L CB 0.123 41.745 42.059 -0.728 0.000 1.130 160 L HN 0.613 nan 8.230 nan 0.000 0.474 161 Q N 4.643 124.301 119.800 -0.236 0.000 2.226 161 Q HA 0.449 4.789 4.340 -0.000 0.000 0.256 161 Q C -1.000 174.966 176.000 -0.058 0.000 0.962 161 Q CA -0.477 55.280 55.803 -0.076 0.000 0.887 161 Q CB 1.865 30.579 28.738 -0.040 0.000 1.282 161 Q HN 0.774 nan 8.270 nan 0.000 0.449 162 Q N -0.923 118.895 119.800 0.029 0.000 2.416 162 Q HA 0.886 5.226 4.340 -0.000 0.000 0.281 162 Q C -1.800 174.288 176.000 0.147 0.000 1.067 162 Q CA -1.165 54.675 55.803 0.061 0.000 0.809 162 Q CB 2.259 31.083 28.738 0.142 0.000 1.418 162 Q HN 0.546 nan 8.270 nan 0.000 0.411 163 A N 1.402 124.335 122.820 0.187 0.000 2.517 163 A HA 0.456 4.776 4.320 -0.000 0.000 0.297 163 A C -2.166 175.504 177.584 0.143 0.000 1.050 163 A CA -0.647 51.502 52.037 0.186 0.000 0.694 163 A CB 1.178 20.245 19.000 0.112 0.000 1.277 163 A HN 0.722 nan 8.150 nan 0.000 0.400 164 Y N 2.038 122.308 120.300 -0.051 0.000 2.496 164 Y HA 0.488 5.038 4.550 -0.000 0.000 0.334 164 Y C -0.689 175.097 175.900 -0.190 0.000 1.080 164 Y CA 0.071 57.951 58.100 -0.367 0.000 1.355 164 Y CB 0.595 38.889 38.460 -0.277 0.000 1.193 164 Y HN 0.521 nan 8.280 nan 0.000 0.523 165 L N 10.444 131.334 121.223 -0.556 0.000 2.462 165 L HA 0.427 4.767 4.340 -0.000 0.000 0.255 165 L C -2.377 174.189 176.870 -0.508 0.000 1.076 165 L CA -2.079 52.556 54.840 -0.341 0.000 0.920 165 L CB 1.280 43.265 42.059 -0.124 0.000 1.214 165 L HN 0.526 nan 8.230 nan 0.000 0.472 166 P HA 0.094 nan 4.420 nan 0.000 0.268 166 P C -0.126 177.054 177.300 -0.200 0.000 1.204 166 P CA -0.157 62.713 63.100 -0.383 0.000 0.768 166 P CB 0.408 31.967 31.700 -0.235 0.000 0.842 167 T N 0.140 114.585 114.554 -0.182 0.000 2.906 167 T HA 0.164 4.514 4.350 -0.000 0.000 0.320 167 T C 0.296 174.946 174.700 -0.083 0.000 1.088 167 T CA -0.432 61.594 62.100 -0.123 0.000 1.120 167 T CB -0.052 68.740 68.868 -0.127 0.000 1.000 167 T HN 0.196 nan 8.240 nan 0.000 0.550 168 V N 3.776 123.653 119.914 -0.061 0.000 2.378 168 V HA 0.326 4.446 4.120 -0.000 0.000 0.288 168 V C 0.096 176.138 176.094 -0.087 0.000 1.016 168 V CA -1.152 61.083 62.300 -0.108 0.000 0.840 168 V CB 1.099 32.840 31.823 -0.136 0.000 0.994 168 V HN 1.137 nan 8.190 nan 0.000 0.431 169 D N 2.873 123.219 120.400 -0.091 0.000 2.361 169 D HA -0.066 4.574 4.640 -0.000 0.000 0.239 169 D C 1.022 177.317 176.300 -0.007 0.000 1.200 169 D CA -0.311 53.670 54.000 -0.031 0.000 0.915 169 D CB 0.615 41.398 40.800 -0.028 0.000 1.170 169 D HN 0.482 nan 8.370 nan 0.000 0.444 170 Y N 0.817 121.086 120.300 -0.052 0.000 2.256 170 Y HA -0.188 4.362 4.550 -0.000 0.000 0.288 170 Y C 2.256 178.138 175.900 -0.029 0.000 1.155 170 Y CA 2.187 60.267 58.100 -0.033 0.000 1.203 170 Y CB -0.611 37.833 38.460 -0.026 0.000 0.980 170 Y HN 0.486 nan 8.280 nan 0.000 0.530 171 A N 0.260 122.914 122.820 -0.276 0.000 1.873 171 A HA -0.119 4.201 4.320 -0.000 0.000 0.215 171 A C 2.332 179.765 177.584 -0.251 0.000 1.186 171 A CA 1.900 53.743 52.037 -0.323 0.000 0.616 171 A CB -0.971 17.939 19.000 -0.149 0.000 0.823 171 A HN 0.527 nan 8.150 nan 0.000 0.442 172 I N -1.371 119.066 120.570 -0.220 0.000 2.353 172 I HA -0.208 3.962 4.170 -0.000 0.000 0.248 172 I C 2.526 178.444 176.117 -0.332 0.000 1.119 172 I CA 0.776 61.910 61.300 -0.278 0.000 1.417 172 I CB -0.217 37.549 38.000 -0.389 0.000 1.078 172 I HN 0.476 nan 8.210 nan 0.000 0.421 173 c N 0.596 119.042 118.600 -0.256 0.000 2.446 173 c HA -0.052 4.518 4.570 -0.000 0.000 0.279 173 c C 3.014 177.156 174.090 0.086 0.000 1.366 173 c CA 1.316 57.613 56.329 -0.054 0.000 1.763 173 c CB -0.955 41.586 42.510 0.050 0.000 1.929 173 c HN 0.608 nan 8.230 nan 0.000 0.509 174 S N 0.303 115.948 115.700 -0.091 0.000 2.575 174 S HA 0.076 4.546 4.470 -0.000 0.000 0.215 174 S C 0.749 175.337 174.600 -0.019 0.000 0.966 174 S CA 0.519 58.687 58.200 -0.054 0.000 0.911 174 S CB -0.544 62.485 63.200 -0.285 0.000 0.780 174 S HN 0.724 nan 8.310 nan 0.000 0.514 175 S N 2.025 117.719 115.700 -0.009 0.000 2.596 175 S HA 0.214 4.684 4.470 -0.000 0.000 0.260 175 S C 1.400 176.057 174.600 0.095 0.000 1.336 175 S CA 0.052 58.274 58.200 0.037 0.000 0.993 175 S CB 0.914 64.149 63.200 0.058 0.000 0.923 175 S HN 0.560 nan 8.310 nan 0.000 0.567 176 S N 0.965 116.702 115.700 0.062 0.000 2.453 176 S HA -0.058 4.412 4.470 -0.000 0.000 0.231 176 S C 1.640 176.245 174.600 0.008 0.000 1.005 176 S CA 0.903 59.127 58.200 0.040 0.000 0.949 176 S CB -0.908 62.301 63.200 0.016 0.000 0.774 176 S HN 0.671 nan 8.310 nan 0.000 0.510 177 S N 0.220 115.925 115.700 0.009 0.000 2.470 177 S HA 0.232 4.702 4.470 -0.000 0.000 0.225 177 S C 0.767 175.176 174.600 -0.319 0.000 1.006 177 S CA 0.351 58.467 58.200 -0.140 0.000 0.934 177 S CB -0.268 62.833 63.200 -0.164 0.000 0.778 177 S HN 0.650 nan 8.310 nan 0.000 0.517 178 Y N -1.030 119.225 120.300 -0.074 0.000 2.858 178 Y HA 0.220 4.771 4.550 0.000 0.000 0.196 178 Y C 1.494 177.294 175.900 -0.166 0.000 0.925 178 Y CA 0.098 58.127 58.100 -0.118 0.000 1.172 178 Y CB -0.275 38.182 38.460 -0.005 0.000 1.050 178 Y HN 0.121 nan 8.280 nan 0.000 0.460 179 W N -0.018 121.403 121.300 0.202 0.000 3.103 179 W HA 0.345 5.005 4.660 -0.000 0.000 0.325 179 W C 1.182 177.761 176.519 0.100 0.000 1.170 179 W CA 0.691 58.115 57.345 0.132 0.000 1.712 179 W CB 0.318 29.861 29.460 0.139 0.000 1.068 179 W HN 0.630 nan 8.180 nan 0.000 0.592 180 G N 0.850 109.827 108.800 0.294 0.000 2.556 180 G HA2 -0.437 3.523 3.960 -0.000 0.000 0.283 180 G HA3 -0.437 3.523 3.960 -0.000 0.000 0.283 180 G C 0.955 175.965 174.900 0.183 0.000 1.177 180 G CA 0.557 45.769 45.100 0.187 0.000 0.978 180 G HN 0.100 nan 8.290 nan 0.000 0.554 181 S N -0.314 115.479 115.700 0.154 0.000 2.558 181 S HA 0.153 4.623 4.470 -0.000 0.000 0.217 181 S C 2.317 176.998 174.600 0.135 0.000 0.975 181 S CA 1.586 59.862 58.200 0.127 0.000 0.912 181 S CB -0.382 62.871 63.200 0.088 0.000 0.776 181 S HN 0.754 nan 8.310 nan 0.000 0.526 182 T N 0.685 115.353 114.554 0.189 0.000 2.881 182 T HA 0.063 4.413 4.350 -0.000 0.000 0.270 182 T C 0.553 175.323 174.700 0.116 0.000 1.068 182 T CA 0.690 62.888 62.100 0.164 0.000 1.131 182 T CB 0.049 69.102 68.868 0.309 0.000 0.871 182 T HN 0.181 nan 8.240 nan 0.000 0.479 183 V N 1.353 121.346 119.914 0.131 0.000 2.667 183 V HA 0.503 4.623 4.120 -0.000 0.000 0.308 183 V C -0.805 175.371 176.094 0.137 0.000 1.048 183 V CA -0.827 61.514 62.300 0.068 0.000 0.928 183 V CB 1.850 33.673 31.823 0.000 0.000 1.004 183 V HN 0.038 nan 8.190 nan 0.000 0.444 184 K N 2.730 123.173 120.400 0.072 0.000 2.346 184 K HA 0.376 4.696 4.320 -0.000 0.000 0.238 184 K C 0.499 177.018 176.600 -0.135 0.000 1.039 184 K CA -0.743 55.551 56.287 0.012 0.000 0.861 184 K CB 0.810 33.264 32.500 -0.077 0.000 1.278 184 K HN 0.629 nan 8.250 nan 0.000 0.460 185 N N 0.629 119.063 118.700 -0.442 0.000 2.521 185 N HA -0.090 4.650 4.740 -0.000 0.000 0.188 185 N C 0.216 175.536 175.510 -0.317 0.000 1.146 185 N CA 0.288 52.953 53.050 -0.643 0.000 0.893 185 N CB 0.366 38.322 38.487 -0.885 0.000 0.975 185 N HN 0.481 nan 8.380 nan 0.000 0.451 186 S N -0.628 114.939 115.700 -0.222 0.000 2.631 186 S HA 0.218 4.688 4.470 -0.000 0.000 0.217 186 S C 0.532 175.107 174.600 -0.041 0.000 0.958 186 S CA -0.204 57.909 58.200 -0.146 0.000 0.920 186 S CB 0.072 63.166 63.200 -0.176 0.000 0.776 186 S HN 0.152 nan 8.310 nan 0.000 0.517 187 M N 1.062 120.625 119.600 -0.061 0.000 2.572 187 M HA 0.535 5.015 4.480 -0.000 0.000 0.299 187 M C -1.464 174.837 176.300 0.003 0.000 1.205 187 M CA -0.677 54.609 55.300 -0.023 0.000 0.876 187 M CB 2.698 35.252 32.600 -0.075 0.000 1.728 187 M HN -0.146 nan 8.290 nan 0.000 0.458 188 V N 0.919 120.861 119.914 0.047 0.000 2.459 188 V HA 0.424 4.544 4.120 -0.000 0.000 0.295 188 V C -0.812 175.368 176.094 0.143 0.000 1.029 188 V CA -0.769 61.568 62.300 0.061 0.000 0.874 188 V CB 1.718 33.546 31.823 0.009 0.000 0.985 188 V HN 0.945 nan 8.190 nan 0.000 0.438 189 c N 4.249 122.914 118.600 0.108 0.000 2.341 189 c HA 0.905 5.475 4.570 -0.000 0.000 0.338 189 c C 0.560 174.741 174.090 0.151 0.000 1.257 189 c CA -0.421 56.005 56.329 0.160 0.000 1.883 189 c CB 0.329 42.918 42.510 0.131 0.000 2.334 189 c HN 1.032 nan 8.230 nan 0.000 0.524 190 A N 2.919 125.896 122.820 0.261 0.000 2.486 190 A HA 0.929 5.249 4.320 -0.000 0.000 0.300 190 A C 0.115 177.789 177.584 0.150 0.000 1.048 190 A CA 0.491 52.593 52.037 0.109 0.000 0.696 190 A CB 0.952 19.919 19.000 -0.056 0.000 1.278 190 A HN 2.295 nan 8.150 nan 0.000 0.405 191 G N 0.820 109.657 108.800 0.062 0.000 2.488 191 G HA2 0.431 4.391 3.960 -0.000 0.000 0.237 191 G HA3 0.431 4.391 3.960 -0.000 0.000 0.237 191 G C 1.320 176.291 174.900 0.119 0.000 1.209 191 G CA 1.261 46.407 45.100 0.077 0.000 0.929 191 G HN 2.876 nan 8.290 nan 0.000 0.578 192 G N -0.829 108.039 108.800 0.114 0.000 2.131 192 G HA2 0.043 4.003 3.960 -0.000 0.000 0.223 192 G HA3 0.043 4.003 3.960 -0.000 0.000 0.223 192 G C 0.672 175.611 174.900 0.066 0.000 0.990 192 G CA 1.281 46.442 45.100 0.102 0.000 0.671 192 G HN 2.191 nan 8.290 nan 0.000 0.521 193 D N -0.228 120.209 120.400 0.063 0.000 2.363 193 D HA 0.338 4.978 4.640 -0.000 0.000 0.220 193 D C 1.935 178.250 176.300 0.027 0.000 0.994 193 D CA 0.874 54.901 54.000 0.046 0.000 0.890 193 D CB -0.602 40.233 40.800 0.057 0.000 0.906 193 D HN 1.604 nan 8.370 nan 0.000 0.530 194 G N -0.736 108.079 108.800 0.025 0.000 2.148 194 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.254 194 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.254 194 G C 0.809 175.722 174.900 0.023 0.000 0.981 194 G CA 0.527 45.636 45.100 0.014 0.000 0.670 194 G HN 0.393 nan 8.290 nan 0.000 0.528 195 V N -0.870 119.065 119.914 0.035 0.000 2.948 195 V HA 0.369 4.489 4.120 -0.000 0.000 0.234 195 V C 1.421 177.545 176.094 0.050 0.000 1.205 195 V CA 1.288 63.612 62.300 0.040 0.000 1.234 195 V CB 0.147 31.996 31.823 0.042 0.000 1.020 195 V HN 0.315 nan 8.190 nan 0.000 0.491 196 R N 0.624 121.160 120.500 0.060 0.000 2.668 196 R HA 0.739 5.079 4.340 -0.000 0.000 0.279 196 R C -0.607 175.736 176.300 0.071 0.000 0.976 196 R CA 0.409 56.549 56.100 0.068 0.000 0.978 196 R CB 1.957 32.304 30.300 0.079 0.000 1.133 196 R HN 0.569 nan 8.270 nan 0.000 0.484 197 S N -0.714 115.031 115.700 0.074 0.000 2.688 197 S HA 0.384 4.854 4.470 -0.000 0.000 0.269 197 S C -0.423 174.222 174.600 0.075 0.000 1.060 197 S CA -0.898 57.349 58.200 0.079 0.000 0.844 197 S CB 0.504 63.747 63.200 0.072 0.000 1.095 197 S HN 0.727 nan 8.310 nan 0.000 0.466 198 G N -0.642 108.195 108.800 0.062 0.000 2.651 198 G HA2 0.577 4.537 3.960 -0.000 0.000 0.260 198 G HA3 0.577 4.537 3.960 -0.000 0.000 0.260 198 G C -0.188 174.741 174.900 0.050 0.000 1.216 198 G CA -0.063 45.063 45.100 0.043 0.000 0.913 198 G HN 1.354 nan 8.290 nan 0.000 0.535 199 c N -1.528 117.112 118.600 0.066 0.000 3.306 199 c HA 0.476 5.046 4.570 -0.000 0.000 0.335 199 c C -0.629 173.525 174.090 0.107 0.000 1.382 199 c CA -0.773 55.606 56.329 0.083 0.000 1.254 199 c CB 1.044 43.604 42.510 0.084 0.000 1.555 199 c HN 0.867 nan 8.230 nan 0.000 0.463 200 Q N 0.846 120.716 119.800 0.117 0.000 2.310 200 Q HA 0.392 4.732 4.340 -0.000 0.000 0.315 200 Q C 1.120 177.227 176.000 0.177 0.000 1.081 200 Q CA 2.249 58.137 55.803 0.142 0.000 0.981 200 Q CB 0.127 28.942 28.738 0.128 0.000 1.184 200 Q HN 1.607 nan 8.270 nan 0.000 0.389 201 G N 2.071 110.997 108.800 0.211 0.000 2.195 201 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.246 201 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.246 201 G C 0.462 175.562 174.900 0.334 0.000 0.984 201 G CA 0.231 45.513 45.100 0.303 0.000 0.633 201 G HN 0.640 nan 8.290 nan 0.000 0.525 202 D N 0.616 121.149 120.400 0.222 0.000 2.388 202 D HA 0.195 4.835 4.640 -0.000 0.000 0.208 202 D C 1.361 177.738 176.300 0.127 0.000 1.035 202 D CA 0.724 54.834 54.000 0.185 0.000 0.875 202 D CB 0.135 41.008 40.800 0.122 0.000 0.984 202 D HN 0.371 nan 8.370 nan 0.000 0.508 203 S N -0.287 115.478 115.700 0.109 0.000 2.558 203 S HA 0.320 4.790 4.470 -0.000 0.000 0.293 203 S C 1.544 176.124 174.600 -0.033 0.000 1.292 203 S CA 0.730 58.966 58.200 0.060 0.000 1.063 203 S CB 0.972 64.258 63.200 0.143 0.000 0.831 203 S HN 0.455 nan 8.310 nan 0.000 0.499 204 G N 2.042 110.802 108.800 -0.067 0.000 2.241 204 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.244 204 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.244 204 G C 0.439 175.330 174.900 -0.013 0.000 0.998 204 G CA -0.069 44.975 45.100 -0.094 0.000 0.621 204 G HN 1.144 nan 8.290 nan 0.000 0.519 205 G N 0.909 109.733 108.800 0.039 0.000 2.616 205 G HA2 0.605 4.565 3.960 -0.000 0.000 0.268 205 G HA3 0.605 4.565 3.960 -0.000 0.000 0.268 205 G C -1.947 172.968 174.900 0.025 0.000 1.213 205 G CA -0.249 44.889 45.100 0.063 0.000 0.926 205 G HN 0.367 nan 8.290 nan 0.000 0.523 206 P HA 0.265 nan 4.420 nan 0.000 0.282 206 P C -1.044 176.069 177.300 -0.311 0.000 1.249 206 P CA -0.528 62.415 63.100 -0.261 0.000 0.806 206 P CB 1.915 33.315 31.700 -0.500 0.000 0.984 207 L N 4.289 125.319 121.223 -0.321 0.000 2.294 207 L HA 0.347 4.687 4.340 -0.000 0.000 0.283 207 L C -0.301 176.394 176.870 -0.292 0.000 1.015 207 L CA -0.391 54.214 54.840 -0.392 0.000 0.831 207 L CB 0.045 41.634 42.059 -0.783 0.000 1.217 207 L HN 0.359 nan 8.230 nan 0.000 0.420 208 H N 4.551 123.548 119.070 -0.121 0.000 2.556 208 H HA 0.364 4.920 4.556 -0.000 0.000 0.310 208 H C -0.828 174.639 175.328 0.233 0.000 1.057 208 H CA -0.744 55.345 56.048 0.069 0.000 1.264 208 H CB 1.004 30.760 29.762 -0.011 0.000 1.404 208 H HN 0.542 nan 8.280 nan 0.000 0.462 209 c N 4.886 123.690 118.600 0.339 0.000 2.322 209 c HA 0.215 4.785 4.570 -0.000 0.000 0.324 209 c C 0.798 174.958 174.090 0.116 0.000 1.284 209 c CA -0.874 55.542 56.329 0.145 0.000 1.606 209 c CB 0.877 43.241 42.510 -0.243 0.000 2.251 209 c HN 0.704 nan 8.230 nan 0.000 0.502 210 L N 4.267 125.453 121.223 -0.061 0.000 2.410 210 L HA 0.584 4.924 4.340 -0.000 0.000 0.273 210 L C -0.412 176.339 176.870 -0.199 0.000 1.152 210 L CA 0.600 55.187 54.840 -0.422 0.000 0.855 210 L CB 1.038 42.778 42.059 -0.532 0.000 1.129 210 L HN 0.632 nan 8.230 nan 0.000 0.463 211 V N 5.536 125.360 119.914 -0.151 0.000 2.719 211 V HA 0.285 4.405 4.120 -0.000 0.000 0.289 211 V C -0.250 175.819 176.094 -0.042 0.000 1.167 211 V CA -0.503 61.757 62.300 -0.067 0.000 0.929 211 V CB 1.297 33.116 31.823 -0.007 0.000 1.050 211 V HN 1.013 nan 8.190 nan 0.000 0.448 212 N N 4.892 123.565 118.700 -0.045 0.000 2.738 212 N HA -0.170 4.570 4.740 -0.000 0.000 0.249 212 N C 1.053 176.541 175.510 -0.037 0.000 1.047 212 N CA 1.305 54.337 53.050 -0.030 0.000 0.707 212 N CB -0.979 37.503 38.487 -0.009 0.000 0.937 212 N HN 1.953 nan 8.380 nan 0.000 0.545 213 G N -0.716 108.043 108.800 -0.067 0.000 2.184 213 G HA2 -0.379 3.581 3.960 -0.000 0.000 0.264 213 G HA3 -0.379 3.581 3.960 -0.000 0.000 0.264 213 G C -0.121 174.737 174.900 -0.071 0.000 0.975 213 G CA 0.904 45.963 45.100 -0.068 0.000 0.642 213 G HN 0.823 nan 8.290 nan 0.000 0.536 214 Q N -0.910 118.849 119.800 -0.068 0.000 2.377 214 Q HA 0.723 5.063 4.340 -0.000 0.000 0.271 214 Q C -1.133 174.856 176.000 -0.019 0.000 1.077 214 Q CA -1.300 54.501 55.803 -0.004 0.000 0.820 214 Q CB 1.517 30.284 28.738 0.048 0.000 1.347 214 Q HN 0.227 nan 8.270 nan 0.000 0.444 215 Y N 0.641 121.021 120.300 0.133 0.000 2.308 215 Y HA 0.629 5.179 4.550 -0.000 0.000 0.329 215 Y C -0.051 175.973 175.900 0.206 0.000 1.111 215 Y CA -0.052 58.172 58.100 0.206 0.000 1.179 215 Y CB 2.055 40.687 38.460 0.287 0.000 1.201 215 Y HN 0.798 nan 8.280 nan 0.000 0.483 216 A N 2.447 125.504 122.820 0.395 0.000 2.386 216 A HA 0.661 4.981 4.320 -0.000 0.000 0.311 216 A C -1.345 176.434 177.584 0.325 0.000 1.068 216 A CA -0.798 51.423 52.037 0.307 0.000 0.743 216 A CB 0.919 20.089 19.000 0.284 0.000 1.258 216 A HN 0.499 nan 8.150 nan 0.000 0.429 217 V N 4.224 124.227 119.914 0.149 0.000 2.364 217 V HA 0.085 4.205 4.120 -0.000 0.000 0.252 217 V C 0.948 177.019 176.094 -0.038 0.000 1.075 217 V CA 0.299 62.616 62.300 0.028 0.000 1.033 217 V CB -0.824 30.987 31.823 -0.019 0.000 1.116 217 V HN 1.011 nan 8.190 nan 0.000 0.488 218 H N 3.035 122.063 119.070 -0.069 0.000 2.595 218 H HA 0.262 4.818 4.556 -0.000 0.000 0.265 218 H C 1.097 176.371 175.328 -0.090 0.000 0.953 218 H CA 0.755 56.761 56.048 -0.070 0.000 1.197 218 H CB 1.436 31.145 29.762 -0.090 0.000 1.438 218 H HN 0.684 nan 8.280 nan 0.000 0.531 219 G N 0.344 109.114 108.800 -0.050 0.000 2.612 219 G HA2 0.453 4.413 3.960 -0.000 0.000 0.298 219 G HA3 0.453 4.413 3.960 -0.000 0.000 0.298 219 G C -1.372 173.571 174.900 0.072 0.000 1.336 219 G CA -0.333 44.753 45.100 -0.023 0.000 0.953 219 G HN -0.015 nan 8.290 nan 0.000 0.482 220 V N 1.439 121.447 119.914 0.157 0.000 2.349 220 V HA 0.309 4.429 4.120 -0.000 0.000 0.284 220 V C 0.399 176.582 176.094 0.148 0.000 1.014 220 V CA -0.694 61.660 62.300 0.091 0.000 0.826 220 V CB 1.136 32.944 31.823 -0.024 0.000 1.009 220 V HN 0.834 nan 8.190 nan 0.000 0.431 221 T N 3.247 117.898 114.554 0.162 0.000 2.866 221 T HA 0.049 4.399 4.350 -0.000 0.000 0.293 221 T C 1.046 175.708 174.700 -0.065 0.000 1.005 221 T CA 1.035 63.070 62.100 -0.109 0.000 1.162 221 T CB 0.950 69.765 68.868 -0.089 0.000 0.968 221 T HN 0.818 nan 8.240 nan 0.000 0.530 222 S N 2.213 117.828 115.700 -0.142 0.000 3.039 222 S HA 0.485 4.955 4.470 -0.000 0.000 0.251 222 S C -0.253 174.465 174.600 0.196 0.000 1.064 222 S CA -0.385 57.870 58.200 0.092 0.000 0.822 222 S CB 0.244 63.490 63.200 0.076 0.000 0.802 222 S HN 0.715 nan 8.310 nan 0.000 0.519 223 F N 0.665 120.498 119.950 -0.195 0.000 2.807 223 F HA 0.734 5.261 4.527 -0.000 0.000 0.316 223 F C -1.163 174.558 175.800 -0.132 0.000 1.162 223 F CA -1.134 56.772 58.000 -0.157 0.000 0.910 223 F CB 1.217 40.113 39.000 -0.173 0.000 1.314 223 F HN 0.069 nan 8.300 nan 0.000 0.454 224 V N -1.339 118.752 119.914 0.295 0.000 3.141 224 V HA 0.807 4.927 4.120 -0.000 0.000 0.312 224 V C -0.008 176.363 176.094 0.462 0.000 1.157 224 V CA -0.599 61.894 62.300 0.321 0.000 1.041 224 V CB 0.936 32.863 31.823 0.174 0.000 1.071 224 V HN 1.268 nan 8.190 nan 0.000 0.441 225 S N 0.233 116.233 115.700 0.501 0.000 2.573 225 S HA 0.236 4.706 4.470 -0.000 0.000 0.277 225 S C 1.025 175.750 174.600 0.207 0.000 1.346 225 S CA 0.215 58.658 58.200 0.405 0.000 1.034 225 S CB 0.530 63.830 63.200 0.166 0.000 0.879 225 S HN 0.792 nan 8.310 nan 0.000 0.528 226 R N 2.305 122.899 120.500 0.157 0.000 2.193 226 R HA 0.152 4.492 4.340 -0.000 0.000 0.213 226 R C 1.960 178.295 176.300 0.059 0.000 1.055 226 R CA 0.770 56.923 56.100 0.089 0.000 0.995 226 R CB -0.307 30.032 30.300 0.065 0.000 0.893 226 R HN 0.645 nan 8.270 nan 0.000 0.459 227 L N -0.222 121.029 121.223 0.048 0.000 2.191 227 L HA -0.047 4.293 4.340 -0.000 0.000 0.212 227 L C 1.053 177.940 176.870 0.028 0.000 1.103 227 L CA 0.942 55.795 54.840 0.021 0.000 0.769 227 L CB -0.236 41.817 42.059 -0.009 0.000 0.908 227 L HN 0.377 nan 8.230 nan 0.000 0.438 228 G N -3.386 105.443 108.800 0.049 0.000 2.356 228 G HA2 0.012 3.972 3.960 -0.000 0.000 0.300 228 G HA3 0.012 3.972 3.960 -0.000 0.000 0.300 228 G C -0.278 174.666 174.900 0.073 0.000 1.331 228 G CA -0.363 44.769 45.100 0.053 0.000 0.905 228 G HN -0.170 nan 8.290 nan 0.000 0.587 229 c N -0.228 118.414 118.600 0.069 0.000 2.543 229 c HA 0.194 4.764 4.570 -0.000 0.000 0.281 229 c C 1.414 175.545 174.090 0.070 0.000 1.276 229 c CA 1.112 57.489 56.329 0.078 0.000 1.700 229 c CB -1.266 41.286 42.510 0.071 0.000 2.093 229 c HN 0.793 nan 8.230 nan 0.000 0.488 230 N N 0.224 118.956 118.700 0.052 0.000 2.426 230 N HA 0.509 5.249 4.740 -0.000 0.000 0.257 230 N C -1.307 174.216 175.510 0.021 0.000 1.002 230 N CA -0.148 52.928 53.050 0.042 0.000 0.942 230 N CB 0.929 39.440 38.487 0.041 0.000 1.112 230 N HN 0.136 nan 8.380 nan 0.000 0.499 231 V N 1.857 121.773 119.914 0.003 0.000 2.752 231 V HA 0.225 4.345 4.120 -0.000 0.000 0.302 231 V C -0.160 175.898 176.094 -0.061 0.000 1.133 231 V CA -0.795 61.483 62.300 -0.036 0.000 0.919 231 V CB 2.130 33.922 31.823 -0.053 0.000 1.026 231 V HN 0.834 nan 8.190 nan 0.000 0.429 232 T N 5.079 119.592 114.554 -0.069 0.000 2.905 232 T HA 0.155 4.505 4.350 -0.000 0.000 0.299 232 T C 0.901 175.496 174.700 -0.174 0.000 1.024 232 T CA 0.435 62.481 62.100 -0.090 0.000 1.151 232 T CB -0.095 68.720 68.868 -0.089 0.000 0.987 232 T HN 0.748 nan 8.240 nan 0.000 0.535 233 R N 0.670 121.056 120.500 -0.190 0.000 3.770 233 R HA -0.133 4.207 4.340 -0.000 0.000 0.305 233 R C -0.438 175.647 176.300 -0.359 0.000 1.184 233 R CA 0.843 56.712 56.100 -0.384 0.000 0.823 233 R CB -0.842 29.041 30.300 -0.696 0.000 1.285 233 R HN 0.374 nan 8.270 nan 0.000 0.499 234 K N 0.199 120.458 120.400 -0.234 0.000 2.753 234 K HA 0.251 4.571 4.320 -0.000 0.000 0.185 234 K C -2.486 174.163 176.600 0.081 0.000 1.071 234 K CA -1.599 54.472 56.287 -0.360 0.000 0.999 234 K CB 1.588 33.825 32.500 -0.438 0.000 1.244 234 K HN 0.028 nan 8.250 nan 0.000 0.594 235 P HA 0.026 nan 4.420 nan 0.000 0.271 235 P C -0.199 177.307 177.300 0.344 0.000 1.233 235 P CA -0.069 63.218 63.100 0.311 0.000 0.789 235 P CB 0.474 32.360 31.700 0.310 0.000 0.951 236 T N 0.450 115.097 114.554 0.154 0.000 2.901 236 T HA 0.222 4.572 4.350 -0.000 0.000 0.301 236 T C 0.252 174.787 174.700 -0.276 0.000 1.012 236 T CA -0.230 61.793 62.100 -0.128 0.000 1.135 236 T CB 0.205 68.894 68.868 -0.300 0.000 0.936 236 T HN 0.099 nan 8.240 nan 0.000 0.539 237 V N 4.280 123.806 119.914 -0.647 0.000 2.398 237 V HA 0.523 4.643 4.120 -0.000 0.000 0.286 237 V C -0.626 175.007 176.094 -0.769 0.000 1.026 237 V CA -0.658 61.190 62.300 -0.753 0.000 0.868 237 V CB 0.473 31.320 31.823 -1.627 0.000 0.982 237 V HN 0.710 nan 8.190 nan 0.000 0.443 238 F N 1.082 120.863 119.950 -0.281 0.000 2.538 238 F HA 0.523 5.050 4.527 0.000 0.000 0.325 238 F C 0.816 176.531 175.800 -0.141 0.000 1.066 238 F CA -0.753 57.147 58.000 -0.166 0.000 0.946 238 F CB 1.701 40.637 39.000 -0.107 0.000 1.199 238 F HN 0.289 nan 8.300 nan 0.000 0.473 239 T N 1.783 116.377 114.554 0.066 0.000 2.884 239 T HA 0.172 4.522 4.350 -0.000 0.000 0.298 239 T C 0.159 174.906 174.700 0.080 0.000 0.998 239 T CA -0.388 61.722 62.100 0.017 0.000 1.124 239 T CB 0.292 69.089 68.868 -0.118 0.000 0.931 239 T HN 0.412 nan 8.240 nan 0.000 0.531 240 R N 3.467 124.042 120.500 0.125 0.000 2.248 240 R HA 0.235 4.575 4.340 -0.000 0.000 0.337 240 R C 1.052 177.482 176.300 0.217 0.000 1.085 240 R CA -0.285 55.891 56.100 0.127 0.000 0.934 240 R CB 0.047 30.391 30.300 0.073 0.000 1.034 240 R HN 0.512 nan 8.270 nan 0.000 0.465 241 V N 2.875 122.866 119.914 0.128 0.000 2.392 241 V HA -0.285 3.835 4.120 -0.000 0.000 0.249 241 V C 2.208 178.372 176.094 0.117 0.000 1.059 241 V CA 2.364 64.745 62.300 0.134 0.000 1.051 241 V CB -0.347 31.483 31.823 0.013 0.000 0.658 241 V HN 0.927 nan 8.190 nan 0.000 0.455 242 S N 0.765 116.476 115.700 0.017 0.000 2.469 242 S HA -0.063 4.407 4.470 -0.000 0.000 0.238 242 S C 1.854 176.439 174.600 -0.026 0.000 0.998 242 S CA 1.140 59.330 58.200 -0.017 0.000 0.957 242 S CB -0.332 62.845 63.200 -0.038 0.000 0.764 242 S HN 0.580 nan 8.310 nan 0.000 0.514 243 A N -0.245 122.547 122.820 -0.047 0.000 2.169 243 A HA 0.304 4.624 4.320 -0.000 0.000 0.212 243 A C 1.310 178.638 177.584 -0.428 0.000 1.153 243 A CA 0.377 52.251 52.037 -0.273 0.000 0.756 243 A CB -0.497 18.221 19.000 -0.469 0.000 0.813 243 A HN 0.655 nan 8.150 nan 0.000 0.471 244 Y N -1.137 119.197 120.300 0.055 0.000 2.481 244 Y HA 0.202 4.752 4.550 -0.000 0.000 0.247 244 Y C 1.681 177.695 175.900 0.189 0.000 1.151 244 Y CA -0.835 57.362 58.100 0.163 0.000 1.238 244 Y CB 0.262 38.828 38.460 0.177 0.000 1.179 244 Y HN 0.118 nan 8.280 nan 0.000 0.524 245 I N -0.405 120.271 120.570 0.176 0.000 2.145 245 I HA -0.349 3.821 4.170 -0.000 0.000 0.244 245 I C 2.179 178.347 176.117 0.086 0.000 1.075 245 I CA 1.503 62.864 61.300 0.101 0.000 1.332 245 I CB -1.364 36.657 38.000 0.036 0.000 1.033 245 I HN 0.109 nan 8.210 nan 0.000 0.410 246 S N -0.616 115.141 115.700 0.095 0.000 2.383 246 S HA -0.202 4.267 4.470 -0.000 0.000 0.227 246 S C 1.663 176.330 174.600 0.111 0.000 1.026 246 S CA 1.025 59.270 58.200 0.075 0.000 0.981 246 S CB -0.398 62.842 63.200 0.067 0.000 0.818 246 S HN 0.610 nan 8.310 nan 0.000 0.472 247 W N 2.406 123.757 121.300 0.084 0.000 2.354 247 W HA -0.104 4.556 4.660 0.000 0.000 0.315 247 W C 1.635 178.184 176.519 0.050 0.000 1.206 247 W CA 1.079 58.495 57.345 0.119 0.000 1.290 247 W CB -0.664 28.974 29.460 0.298 0.000 1.152 247 W HN 0.181 nan 8.180 nan 0.000 0.489 248 I N 1.109 121.638 120.570 -0.070 0.000 2.113 248 I HA -0.458 3.711 4.170 -0.000 0.000 0.242 248 I C 2.242 178.100 176.117 -0.432 0.000 1.064 248 I CA 2.221 63.323 61.300 -0.330 0.000 1.320 248 I CB -0.855 37.130 38.000 -0.026 0.000 1.028 248 I HN 0.152 nan 8.210 nan 0.000 0.406 249 N N 0.334 118.883 118.700 -0.252 0.000 2.381 249 N HA -0.124 4.616 4.740 -0.000 0.000 0.182 249 N C 1.359 176.705 175.510 -0.274 0.000 1.025 249 N CA 0.914 53.818 53.050 -0.243 0.000 0.888 249 N CB -0.220 38.189 38.487 -0.131 0.000 0.965 249 N HN 0.498 nan 8.380 nan 0.000 0.438 250 N N -0.025 118.500 118.700 -0.292 0.000 2.354 250 N HA -0.034 4.706 4.740 -0.000 0.000 0.179 250 N C 1.638 176.933 175.510 -0.359 0.000 1.021 250 N CA 0.304 53.200 53.050 -0.258 0.000 0.887 250 N CB 0.372 38.746 38.487 -0.188 0.000 0.974 250 N HN -0.035 nan 8.380 nan 0.000 0.437 251 V N 1.032 120.599 119.914 -0.577 0.000 2.407 251 V HA -0.090 4.030 4.120 -0.000 0.000 0.245 251 V C 1.968 177.664 176.094 -0.663 0.000 1.041 251 V CA 1.137 63.067 62.300 -0.617 0.000 1.040 251 V CB -0.320 30.988 31.823 -0.857 0.000 0.671 251 V HN 0.269 nan 8.190 nan 0.000 0.455 252 I N 1.051 121.137 120.570 -0.806 0.000 2.315 252 I HA -0.168 4.002 4.170 -0.000 0.000 0.248 252 I C 2.433 178.313 176.117 -0.395 0.000 1.117 252 I CA 1.440 62.181 61.300 -0.931 0.000 1.404 252 I CB -0.456 37.034 38.000 -0.850 0.000 1.071 252 I HN 0.272 nan 8.210 nan 0.000 0.419 253 A N -0.328 122.326 122.820 -0.277 0.000 2.239 253 A HA -0.032 4.288 4.320 -0.000 0.000 0.209 253 A C 2.215 179.744 177.584 -0.091 0.000 1.171 253 A CA 1.205 53.157 52.037 -0.142 0.000 0.768 253 A CB -0.361 18.563 19.000 -0.126 0.000 0.790 253 A HN 0.385 nan 8.150 nan 0.000 0.478 254 S N -0.186 115.455 115.700 -0.098 0.000 2.510 254 S HA 0.018 4.488 4.470 -0.000 0.000 0.230 254 S C 1.516 176.139 174.600 0.038 0.000 1.066 254 S CA 0.525 58.705 58.200 -0.034 0.000 0.941 254 S CB -0.125 63.045 63.200 -0.049 0.000 0.829 254 S HN 0.766 nan 8.310 nan 0.000 0.530 255 N N 1.411 120.182 118.700 0.118 0.000 2.107 255 N HA 0.503 5.243 4.740 -0.000 0.000 0.230 255 N C 0.214 175.873 175.510 0.247 0.000 1.139 255 N CA 0.148 53.322 53.050 0.207 0.000 1.110 255 N CB 0.073 38.751 38.487 0.319 0.000 1.474 255 N HN 0.314 nan 8.380 nan 0.000 0.525 256 A N 0.000 122.988 122.820 0.280 0.000 2.254 256 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 256 A CA 0.000 52.216 52.037 0.299 0.000 0.836 256 A CB 0.000 19.110 19.000 0.183 0.000 0.831 256 A HN 0.000 nan 8.150 nan 0.000 0.486