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 2xcd_1_A DATA FIRST_RESID 2 DATA SEQUENCE TMQIKIKYLD ETQTRISKIE QGDWIDLRAA EDVTIKKDEF KLVPLGVAME DATA SEQUENCE LPEGYEAHVV PRSSTYKNFG VIQTNSMGVI DESYKGDNDF WFFPAYALRD DATA SEQUENCE TEIKKGDRIC QFRIMKKMPA VELVEVEHL 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.665 174.700 -0.058 0.000 1.109 2 T CA 0.000 62.074 62.100 -0.043 0.000 1.349 2 T CB 0.000 68.845 68.868 -0.039 0.000 0.612 3 M N 2.274 121.821 119.600 -0.087 0.000 2.188 3 M HA 0.398 4.877 4.480 -0.002 0.000 0.357 3 M C 0.210 176.451 176.300 -0.098 0.000 1.204 3 M CA -0.616 54.614 55.300 -0.117 0.000 1.095 3 M CB 1.582 34.054 32.600 -0.213 0.000 1.604 3 M HN 0.751 nan 8.290 nan 0.000 0.464 4 Q N 3.004 122.756 119.800 -0.079 0.000 2.261 4 Q HA 0.514 4.853 4.340 -0.002 0.000 0.252 4 Q C -1.501 174.460 176.000 -0.065 0.000 0.915 4 Q CA -0.164 55.602 55.803 -0.060 0.000 0.915 4 Q CB 0.976 29.687 28.738 -0.045 0.000 1.204 4 Q HN 0.676 nan 8.270 nan 0.000 0.421 5 I N 4.202 124.740 120.570 -0.053 0.000 2.410 5 I HA 0.291 4.460 4.170 -0.002 0.000 0.286 5 I C -0.541 175.534 176.117 -0.070 0.000 1.009 5 I CA -0.575 60.693 61.300 -0.053 0.000 1.111 5 I CB 1.660 39.645 38.000 -0.025 0.000 1.262 5 I HN 0.477 nan 8.210 nan 0.000 0.443 6 K N 6.681 127.031 120.400 -0.082 0.000 2.249 6 K HA 0.547 4.866 4.320 -0.002 0.000 0.280 6 K C -0.765 175.734 176.600 -0.168 0.000 1.033 6 K CA -0.311 55.916 56.287 -0.099 0.000 0.946 6 K CB 1.803 34.251 32.500 -0.086 0.000 1.005 6 K HN 0.481 nan 8.250 nan 0.000 0.469 7 I N 2.309 122.760 120.570 -0.198 0.000 2.466 7 I HA 0.229 4.398 4.170 -0.002 0.000 0.289 7 I C -1.129 174.771 176.117 -0.361 0.000 1.026 7 I CA -0.609 60.476 61.300 -0.358 0.000 1.078 7 I CB 1.158 38.892 38.000 -0.444 0.000 1.249 7 I HN 0.436 nan 8.210 nan 0.000 0.429 8 K N 6.836 126.982 120.400 -0.424 0.000 2.244 8 K HA 0.407 4.726 4.320 -0.002 0.000 0.260 8 K C -1.828 174.591 176.600 -0.301 0.000 0.951 8 K CA -0.494 55.631 56.287 -0.270 0.000 0.826 8 K CB 1.306 33.684 32.500 -0.203 0.000 1.108 8 K HN 0.518 nan 8.250 nan 0.000 0.433 9 Y N 2.606 122.936 120.300 0.051 0.000 2.352 9 Y HA 0.092 4.641 4.550 -0.002 0.000 0.326 9 Y C 1.255 177.267 175.900 0.187 0.000 1.166 9 Y CA -0.708 57.455 58.100 0.105 0.000 1.182 9 Y CB 1.167 39.635 38.460 0.013 0.000 1.216 9 Y HN 0.553 nan 8.280 nan 0.000 0.474 10 L N 1.592 122.950 121.223 0.226 0.000 2.127 10 L HA -0.088 4.251 4.340 -0.002 0.000 0.211 10 L C -0.152 176.698 176.870 -0.033 0.000 1.089 10 L CA 1.906 56.652 54.840 -0.156 0.000 0.757 10 L CB -0.765 41.010 42.059 -0.474 0.000 0.899 10 L HN 0.950 nan 8.230 nan 0.000 0.434 11 D N -4.756 115.667 120.400 0.037 0.000 2.764 11 D HA 0.033 4.672 4.640 -0.002 0.000 0.293 11 D C 0.519 176.822 176.300 0.004 0.000 1.287 11 D CA 0.036 54.045 54.000 0.014 0.000 0.768 11 D CB -0.011 40.774 40.800 -0.026 0.000 1.288 11 D HN -0.040 nan 8.370 nan 0.000 0.426 12 E N -0.068 120.122 120.200 -0.018 0.000 2.160 12 E HA -0.242 4.107 4.350 -0.002 0.000 0.195 12 E C 1.425 177.983 176.600 -0.071 0.000 0.991 12 E CA 2.360 58.733 56.400 -0.045 0.000 0.810 12 E CB -1.142 28.538 29.700 -0.033 0.000 0.742 12 E HN 0.666 nan 8.360 nan 0.000 0.466 13 T N -1.607 112.913 114.554 -0.055 0.000 3.088 13 T HA -0.016 4.333 4.350 -0.002 0.000 0.259 13 T C 0.895 175.554 174.700 -0.068 0.000 1.122 13 T CA -0.169 61.897 62.100 -0.057 0.000 1.095 13 T CB 0.062 68.905 68.868 -0.041 0.000 0.930 13 T HN -0.087 nan 8.240 nan 0.000 0.508 14 Q N 2.597 122.354 119.800 -0.072 0.000 2.337 14 Q HA 0.210 4.549 4.340 -0.002 0.000 0.270 14 Q C -0.181 175.732 176.000 -0.146 0.000 1.002 14 Q CA 0.342 56.110 55.803 -0.058 0.000 0.888 14 Q CB 0.557 29.324 28.738 0.049 0.000 1.222 14 Q HN 0.274 nan 8.270 nan 0.000 0.400 15 T N 4.624 119.125 114.554 -0.089 0.000 2.769 15 T HA 0.125 4.474 4.350 -0.002 0.000 0.293 15 T C 0.359 174.954 174.700 -0.175 0.000 0.931 15 T CA -0.563 61.470 62.100 -0.111 0.000 1.139 15 T CB 0.209 69.053 68.868 -0.041 0.000 0.881 15 T HN 0.122 nan 8.240 nan 0.000 0.532 16 R N 2.960 123.270 120.500 -0.315 0.000 2.570 16 R HA 0.119 4.458 4.340 -0.002 0.000 0.277 16 R C 1.363 177.648 176.300 -0.025 0.000 1.039 16 R CA -0.725 55.169 56.100 -0.343 0.000 1.065 16 R CB -0.352 29.757 30.300 -0.317 0.000 0.964 16 R HN 0.781 nan 8.270 nan 0.000 0.428 17 I N -1.818 118.844 120.570 0.152 0.000 4.082 17 I HA 0.247 4.416 4.170 -0.002 0.000 0.337 17 I C -0.198 175.984 176.117 0.107 0.000 1.352 17 I CA -0.325 61.057 61.300 0.137 0.000 1.097 17 I CB 0.546 38.651 38.000 0.175 0.000 1.048 17 I HN 0.054 nan 8.210 nan 0.000 0.393 18 S N 4.125 119.886 115.700 0.102 0.000 2.481 18 S HA 0.256 4.725 4.470 -0.002 0.000 0.282 18 S C 0.019 174.639 174.600 0.034 0.000 1.243 18 S CA -0.192 58.046 58.200 0.063 0.000 1.078 18 S CB 0.161 63.395 63.200 0.057 0.000 0.916 18 S HN 0.570 nan 8.310 nan 0.000 0.495 19 K N 1.843 122.259 120.400 0.026 0.000 2.469 19 K HA 0.547 4.866 4.320 -0.002 0.000 0.268 19 K C -1.151 175.453 176.600 0.006 0.000 1.027 19 K CA -1.113 55.182 56.287 0.013 0.000 0.893 19 K CB 0.782 33.290 32.500 0.014 0.000 1.460 19 K HN 0.322 nan 8.250 nan 0.000 0.449 20 I N 2.246 122.817 120.570 0.002 0.000 2.517 20 I HA 0.040 4.209 4.170 -0.002 0.000 0.285 20 I C 0.102 176.215 176.117 -0.007 0.000 1.106 20 I CA 0.117 61.415 61.300 -0.003 0.000 1.402 20 I CB 0.407 38.405 38.000 -0.003 0.000 1.399 20 I HN 0.377 nan 8.210 nan 0.000 0.535 21 E N 6.590 126.781 120.200 -0.015 0.000 2.191 21 E HA 0.325 4.674 4.350 -0.002 0.000 0.274 21 E C -0.496 176.090 176.600 -0.024 0.000 0.948 21 E CA -0.411 55.974 56.400 -0.025 0.000 0.802 21 E CB 1.926 31.600 29.700 -0.043 0.000 1.137 21 E HN 0.530 nan 8.360 nan 0.000 0.397 22 Q N 0.349 120.136 119.800 -0.020 0.000 2.063 22 Q HA 0.283 4.622 4.340 -0.002 0.000 0.245 22 Q C 0.494 176.487 176.000 -0.012 0.000 0.828 22 Q CA 0.169 55.964 55.803 -0.014 0.000 1.089 22 Q CB 1.288 30.024 28.738 -0.003 0.000 1.232 22 Q HN 0.906 nan 8.270 nan 0.000 0.445 23 G N 0.568 109.351 108.800 -0.029 0.000 2.253 23 G HA2 -0.169 3.790 3.960 -0.002 0.000 0.209 23 G HA3 -0.169 3.790 3.960 -0.002 0.000 0.209 23 G C -0.085 174.812 174.900 -0.004 0.000 0.997 23 G CA -0.439 44.644 45.100 -0.028 0.000 0.640 23 G HN 0.316 nan 8.290 nan 0.000 0.496 24 D N 0.478 120.894 120.400 0.027 0.000 2.382 24 D HA 0.301 4.940 4.640 -0.002 0.000 0.240 24 D C 0.723 177.080 176.300 0.094 0.000 1.146 24 D CA 0.054 54.118 54.000 0.106 0.000 0.897 24 D CB 0.414 41.263 40.800 0.082 0.000 1.197 24 D HN 0.241 nan 8.370 nan 0.000 0.432 25 W N 0.707 121.953 121.300 -0.089 0.000 2.160 25 W HA 0.178 4.837 4.660 -0.002 0.000 0.352 25 W C 0.627 177.043 176.519 -0.172 0.000 1.288 25 W CA -0.116 57.141 57.345 -0.147 0.000 1.279 25 W CB -0.058 29.366 29.460 -0.060 0.000 1.181 25 W HN 0.114 nan 8.180 nan 0.000 0.593 26 I N 2.580 123.095 120.570 -0.092 0.000 2.406 26 I HA 0.111 4.280 4.170 -0.002 0.000 0.290 26 I C -0.418 175.784 176.117 0.143 0.000 0.999 26 I CA -1.044 60.203 61.300 -0.089 0.000 1.124 26 I CB 1.172 38.974 38.000 -0.330 0.000 1.289 26 I HN 0.106 nan 8.210 nan 0.000 0.441 27 D N 6.898 127.394 120.400 0.160 0.000 2.350 27 D HA 0.478 5.117 4.640 -0.002 0.000 0.249 27 D C -0.389 176.033 176.300 0.204 0.000 1.119 27 D CA 0.225 54.333 54.000 0.180 0.000 0.886 27 D CB 1.151 42.018 40.800 0.112 0.000 1.195 27 D HN 0.251 nan 8.370 nan 0.000 0.437 28 L N 2.261 123.604 121.223 0.199 0.000 2.342 28 L HA 0.619 4.958 4.340 -0.002 0.000 0.271 28 L C -0.014 176.890 176.870 0.058 0.000 1.008 28 L CA -0.990 53.939 54.840 0.148 0.000 0.818 28 L CB 1.634 43.812 42.059 0.199 0.000 1.296 28 L HN 0.117 nan 8.230 nan 0.000 0.427 29 R N 0.994 121.513 120.500 0.032 0.000 2.744 29 R HA 0.662 5.001 4.340 -0.002 0.000 0.279 29 R C -0.690 175.590 176.300 -0.033 0.000 0.977 29 R CA -0.656 55.436 56.100 -0.014 0.000 0.906 29 R CB 1.759 32.062 30.300 0.005 0.000 1.197 29 R HN 0.689 nan 8.270 nan 0.000 0.463 30 A N 1.413 124.188 122.820 -0.074 0.000 2.546 30 A HA 0.351 4.670 4.320 -0.002 0.000 0.243 30 A C 1.160 178.717 177.584 -0.044 0.000 1.063 30 A CA 0.490 52.487 52.037 -0.067 0.000 0.757 30 A CB -0.027 18.912 19.000 -0.103 0.000 0.991 30 A HN 0.933 nan 8.150 nan 0.000 0.503 31 A N 2.247 125.041 122.820 -0.043 0.000 2.015 31 A HA 0.180 4.499 4.320 -0.002 0.000 0.219 31 A C 0.857 178.417 177.584 -0.040 0.000 1.163 31 A CA 1.548 53.556 52.037 -0.049 0.000 0.646 31 A CB -0.312 18.636 19.000 -0.086 0.000 0.806 31 A HN 0.998 nan 8.150 nan 0.000 0.448 32 E N -1.374 118.807 120.200 -0.032 0.000 2.447 32 E HA 0.340 4.689 4.350 -0.002 0.000 0.279 32 E C -1.949 174.636 176.600 -0.024 0.000 1.053 32 E CA -1.097 55.288 56.400 -0.025 0.000 0.840 32 E CB 0.183 29.872 29.700 -0.018 0.000 1.409 32 E HN -0.057 nan 8.360 nan 0.000 0.461 33 D N 0.485 120.874 120.400 -0.018 0.000 2.488 33 D HA 0.257 4.896 4.640 -0.002 0.000 0.238 33 D C -0.681 175.609 176.300 -0.016 0.000 1.138 33 D CA 0.304 54.294 54.000 -0.016 0.000 0.873 33 D CB 1.210 42.006 40.800 -0.006 0.000 1.183 33 D HN 0.250 nan 8.370 nan 0.000 0.458 34 V N 2.762 122.662 119.914 -0.024 0.000 2.488 34 V HA 0.252 4.371 4.120 -0.002 0.000 0.293 34 V C 0.046 176.129 176.094 -0.018 0.000 1.027 34 V CA -0.731 61.555 62.300 -0.023 0.000 0.862 34 V CB 2.012 33.816 31.823 -0.033 0.000 1.008 34 V HN 0.450 nan 8.190 nan 0.000 0.428 35 T N 6.698 121.245 114.554 -0.012 0.000 2.767 35 T HA 0.723 5.072 4.350 -0.002 0.000 0.284 35 T C -0.268 174.423 174.700 -0.015 0.000 0.973 35 T CA -0.091 62.006 62.100 -0.005 0.000 0.996 35 T CB 0.704 69.572 68.868 -0.001 0.000 0.927 35 T HN 0.440 nan 8.240 nan 0.000 0.456 36 I N 2.608 123.170 120.570 -0.014 0.000 2.498 36 I HA 0.440 4.609 4.170 -0.002 0.000 0.290 36 I C 0.111 176.209 176.117 -0.032 0.000 1.032 36 I CA -1.102 60.179 61.300 -0.031 0.000 1.073 36 I CB 2.259 40.233 38.000 -0.043 0.000 1.251 36 I HN 0.295 nan 8.210 nan 0.000 0.426 37 K N 3.741 124.116 120.400 -0.041 0.000 2.098 37 K HA 0.267 4.586 4.320 -0.002 0.000 0.257 37 K C -0.017 176.539 176.600 -0.073 0.000 0.999 37 K CA -0.753 55.510 56.287 -0.039 0.000 0.924 37 K CB 1.092 33.576 32.500 -0.027 0.000 1.028 37 K HN 0.459 nan 8.250 nan 0.000 0.466 38 K N 1.963 122.331 120.400 -0.054 0.000 2.550 38 K HA -0.192 4.127 4.320 -0.002 0.000 0.280 38 K C -0.673 175.863 176.600 -0.107 0.000 0.987 38 K CA 0.800 57.049 56.287 -0.064 0.000 1.048 38 K CB 0.145 32.637 32.500 -0.013 0.000 0.879 38 K HN 0.599 nan 8.250 nan 0.000 0.491 39 D N 1.632 121.904 120.400 -0.214 0.000 3.012 39 D HA -0.166 4.473 4.640 -0.002 0.000 0.222 39 D C -0.848 175.276 176.300 -0.295 0.000 1.167 39 D CA 1.275 55.133 54.000 -0.238 0.000 0.854 39 D CB -0.726 40.101 40.800 0.045 0.000 1.107 39 D HN 0.693 nan 8.370 nan 0.000 0.421 40 E N -0.752 119.218 120.200 -0.384 0.000 2.263 40 E HA 0.593 4.942 4.350 -0.002 0.000 0.264 40 E C -0.528 175.996 176.600 -0.127 0.000 0.923 40 E CA -0.882 55.426 56.400 -0.152 0.000 0.802 40 E CB 1.949 31.616 29.700 -0.055 0.000 1.228 40 E HN 0.017 nan 8.360 nan 0.000 0.417 41 F N 1.587 121.512 119.950 -0.041 0.000 2.495 41 F HA 0.464 4.990 4.527 -0.002 0.000 0.327 41 F C -0.862 174.960 175.800 0.037 0.000 1.103 41 F CA -0.437 57.599 58.000 0.060 0.000 0.949 41 F CB 1.000 40.108 39.000 0.180 0.000 1.142 41 F HN 0.147 nan 8.300 nan 0.000 0.457 42 K N 6.872 126.820 120.400 -0.752 0.000 2.501 42 K HA 0.375 4.694 4.320 -0.002 0.000 0.252 42 K C -1.443 174.747 176.600 -0.683 0.000 0.934 42 K CA -0.884 55.038 56.287 -0.607 0.000 0.797 42 K CB 2.576 34.936 32.500 -0.233 0.000 1.270 42 K HN 0.631 nan 8.250 nan 0.000 0.431 43 L N 3.510 124.451 121.223 -0.470 0.000 2.407 43 L HA 0.146 4.485 4.340 -0.002 0.000 0.282 43 L C -0.175 176.742 176.870 0.078 0.000 1.110 43 L CA -0.509 54.224 54.840 -0.180 0.000 0.863 43 L CB 0.598 42.554 42.059 -0.170 0.000 1.207 43 L HN 0.286 nan 8.230 nan 0.000 0.454 44 V N 6.728 126.743 119.914 0.168 0.000 2.427 44 V HA 0.153 4.272 4.120 -0.002 0.000 0.268 44 V C -1.917 174.352 176.094 0.293 0.000 1.046 44 V CA -1.524 60.893 62.300 0.195 0.000 0.970 44 V CB 0.755 32.677 31.823 0.165 0.000 1.001 44 V HN 0.597 nan 8.190 nan 0.000 0.476 45 P HA 0.218 nan 4.420 nan 0.000 0.271 45 P C 0.423 177.676 177.300 -0.078 0.000 1.216 45 P CA -0.031 63.061 63.100 -0.013 0.000 0.771 45 P CB 0.719 32.419 31.700 0.001 0.000 0.864 46 L N 1.551 122.683 121.223 -0.153 0.000 2.616 46 L HA 0.262 4.601 4.340 -0.002 0.000 0.229 46 L C 1.594 178.428 176.870 -0.061 0.000 1.110 46 L CA 0.428 55.243 54.840 -0.041 0.000 0.884 46 L CB -0.584 41.517 42.059 0.070 0.000 1.115 46 L HN 0.677 nan 8.230 nan 0.000 0.481 47 G N 1.621 110.343 108.800 -0.130 0.000 2.179 47 G HA2 -0.247 3.712 3.960 -0.002 0.000 0.257 47 G HA3 -0.247 3.712 3.960 -0.002 0.000 0.257 47 G C 0.131 175.065 174.900 0.057 0.000 1.010 47 G CA 0.453 45.495 45.100 -0.096 0.000 0.736 47 G HN 0.339 nan 8.290 nan 0.000 0.513 48 V N -3.809 116.140 119.914 0.059 0.000 2.760 48 V HA 0.995 5.114 4.120 -0.002 0.000 0.309 48 V C -0.074 175.826 176.094 -0.324 0.000 1.077 48 V CA -0.448 61.727 62.300 -0.207 0.000 0.910 48 V CB 1.878 33.375 31.823 -0.544 0.000 1.008 48 V HN 1.821 nan 8.190 nan 0.000 0.424 49 A N 5.487 127.958 122.820 -0.582 0.000 2.401 49 A HA 1.010 5.329 4.320 -0.002 0.000 0.310 49 A C -0.694 176.520 177.584 -0.618 0.000 1.075 49 A CA -0.819 50.801 52.037 -0.695 0.000 0.746 49 A CB 2.047 20.445 19.000 -1.003 0.000 1.277 49 A HN 1.048 nan 8.150 nan 0.000 0.425 50 M N 1.130 120.475 119.600 -0.424 0.000 2.371 50 M HA 0.311 4.790 4.480 -0.002 0.000 0.287 50 M C -0.830 175.410 176.300 -0.100 0.000 1.149 50 M CA -0.157 54.960 55.300 -0.306 0.000 0.929 50 M CB 2.615 34.962 32.600 -0.422 0.000 1.683 50 M HN 0.851 nan 8.290 nan 0.000 0.470 51 E N 4.089 124.226 120.200 -0.105 0.000 2.035 51 E HA 0.458 4.807 4.350 -0.002 0.000 0.271 51 E C -1.423 175.170 176.600 -0.011 0.000 0.953 51 E CA -0.363 56.011 56.400 -0.043 0.000 0.777 51 E CB 0.788 30.451 29.700 -0.061 0.000 1.104 51 E HN 0.590 nan 8.360 nan 0.000 0.408 52 L N 5.325 126.578 121.223 0.049 0.000 2.453 52 L HA 0.366 4.705 4.340 -0.002 0.000 0.261 52 L C -1.905 174.985 176.870 0.032 0.000 1.179 52 L CA -2.068 52.810 54.840 0.064 0.000 0.813 52 L CB 0.171 42.318 42.059 0.147 0.000 1.110 52 L HN 0.501 nan 8.230 nan 0.000 0.466 53 P HA 0.090 nan 4.420 nan 0.000 0.272 53 P C -0.920 176.432 177.300 0.087 0.000 1.223 53 P CA -0.492 62.581 63.100 -0.046 0.000 0.784 53 P CB 0.372 31.927 31.700 -0.241 0.000 0.923 54 E N 0.730 120.985 120.200 0.093 0.000 2.452 54 E HA 0.200 4.549 4.350 -0.002 0.000 0.261 54 E C 1.095 177.832 176.600 0.230 0.000 0.987 54 E CA 0.874 57.351 56.400 0.128 0.000 0.926 54 E CB -0.218 29.528 29.700 0.076 0.000 0.934 54 E HN 0.824 nan 8.360 nan 0.000 0.452 55 G N 2.261 111.156 108.800 0.159 0.000 2.148 55 G HA2 -0.295 3.664 3.960 -0.002 0.000 0.254 55 G HA3 -0.295 3.664 3.960 -0.002 0.000 0.254 55 G C -0.509 174.396 174.900 0.008 0.000 0.981 55 G CA 0.258 45.408 45.100 0.083 0.000 0.670 55 G HN 0.448 nan 8.290 nan 0.000 0.528 56 Y N 0.434 120.740 120.300 0.010 0.000 2.598 56 Y HA 0.640 5.189 4.550 -0.002 0.000 0.340 56 Y C 0.554 176.463 175.900 0.016 0.000 1.038 56 Y CA -0.656 57.446 58.100 0.003 0.000 1.100 56 Y CB 1.355 39.815 38.460 -0.001 0.000 1.281 56 Y HN 0.401 nan 8.280 nan 0.000 0.488 57 E N 0.699 120.985 120.200 0.145 0.000 2.393 57 E HA 0.903 5.252 4.350 -0.002 0.000 0.265 57 E C -1.644 175.016 176.600 0.100 0.000 0.941 57 E CA -1.547 54.923 56.400 0.116 0.000 0.801 57 E CB 2.331 32.094 29.700 0.105 0.000 1.313 57 E HN 0.566 nan 8.360 nan 0.000 0.435 58 A N 0.916 123.810 122.820 0.122 0.000 2.355 58 A HA 0.531 4.850 4.320 -0.002 0.000 0.324 58 A C -1.289 176.429 177.584 0.223 0.000 1.117 58 A CA -0.616 51.515 52.037 0.156 0.000 0.785 58 A CB 0.644 19.843 19.000 0.331 0.000 1.254 58 A HN 0.679 nan 8.150 nan 0.000 0.453 59 H N -0.014 119.115 119.070 0.098 0.000 2.469 59 H HA 0.594 5.149 4.556 -0.001 0.000 0.342 59 H C -1.117 174.396 175.328 0.308 0.000 1.115 59 H CA -1.026 55.105 56.048 0.137 0.000 1.204 59 H CB 2.113 31.966 29.762 0.152 0.000 1.492 59 H HN 0.382 nan 8.280 nan 0.000 0.499 60 V N 4.183 124.367 119.914 0.450 0.000 2.487 60 V HA 0.318 4.437 4.120 -0.002 0.000 0.298 60 V C -0.250 176.134 176.094 0.483 0.000 1.028 60 V CA -0.682 61.931 62.300 0.521 0.000 0.860 60 V CB 1.627 33.676 31.823 0.377 0.000 0.991 60 V HN 0.595 nan 8.190 nan 0.000 0.427 61 V N 3.353 123.584 119.914 0.528 0.000 3.102 61 V HA 0.800 4.919 4.120 -0.002 0.000 0.312 61 V C -2.919 173.387 176.094 0.353 0.000 1.135 61 V CA -3.020 59.490 62.300 0.350 0.000 1.022 61 V CB 2.198 34.115 31.823 0.157 0.000 1.056 61 V HN 0.620 nan 8.190 nan 0.000 0.436 62 P HA 0.320 nan 4.420 nan 0.000 0.269 62 P C -0.452 176.912 177.300 0.107 0.000 1.215 62 P CA -0.113 63.149 63.100 0.269 0.000 0.780 62 P CB 0.340 32.234 31.700 0.323 0.000 0.898 63 R N 0.754 121.290 120.500 0.060 0.000 2.774 63 R HA 0.070 4.409 4.340 -0.002 0.000 0.269 63 R C 1.821 178.145 176.300 0.040 0.000 1.068 63 R CA 0.085 56.203 56.100 0.029 0.000 1.180 63 R CB -0.162 30.162 30.300 0.040 0.000 1.077 63 R HN 0.464 nan 8.270 nan 0.000 0.513 64 S N 0.430 116.135 115.700 0.008 0.000 2.374 64 S HA -0.176 4.293 4.470 -0.002 0.000 0.227 64 S C 1.654 176.290 174.600 0.061 0.000 1.037 64 S CA 2.003 60.215 58.200 0.020 0.000 1.024 64 S CB -0.136 63.060 63.200 -0.005 0.000 0.861 64 S HN 0.745 nan 8.310 nan 0.000 0.456 65 S N -0.698 115.038 115.700 0.060 0.000 2.575 65 S HA 0.116 4.585 4.470 -0.002 0.000 0.215 65 S C 1.497 176.154 174.600 0.095 0.000 0.966 65 S CA 0.635 58.871 58.200 0.060 0.000 0.911 65 S CB -0.484 62.731 63.200 0.024 0.000 0.780 65 S HN 0.495 nan 8.310 nan 0.000 0.514 66 T N 1.314 115.961 114.554 0.155 0.000 2.684 66 T HA -0.126 4.223 4.350 -0.002 0.000 0.267 66 T C 1.260 176.112 174.700 0.253 0.000 1.036 66 T CA 1.836 64.084 62.100 0.247 0.000 1.148 66 T CB -0.563 68.413 68.868 0.180 0.000 0.863 66 T HN 0.659 nan 8.240 nan 0.000 0.436 67 Y N 1.875 122.262 120.300 0.145 0.000 2.163 67 Y HA -0.075 4.474 4.550 -0.002 0.000 0.288 67 Y C 2.528 178.473 175.900 0.075 0.000 1.136 67 Y CA 1.722 59.901 58.100 0.132 0.000 1.147 67 Y CB -0.167 38.359 38.460 0.110 0.000 0.987 67 Y HN 0.028 nan 8.280 nan 0.000 0.509 68 K N 0.395 120.796 120.400 0.002 0.000 2.034 68 K HA -0.283 4.036 4.320 -0.002 0.000 0.214 68 K C 1.632 178.087 176.600 -0.241 0.000 1.051 68 K CA 2.463 58.694 56.287 -0.093 0.000 0.931 68 K CB -0.438 32.055 32.500 -0.012 0.000 0.715 68 K HN 0.549 nan 8.250 nan 0.000 0.446 69 N N -1.633 116.895 118.700 -0.287 0.000 2.354 69 N HA -0.048 4.691 4.740 -0.002 0.000 0.179 69 N C 0.665 175.690 175.510 -0.810 0.000 1.021 69 N CA 0.828 53.520 53.050 -0.597 0.000 0.887 69 N CB 0.173 38.196 38.487 -0.775 0.000 0.974 69 N HN 0.140 nan 8.380 nan 0.000 0.437 70 F N -1.289 118.568 119.950 -0.154 0.000 2.871 70 F HA 0.336 4.862 4.527 -0.001 0.000 0.344 70 F C 1.320 177.013 175.800 -0.178 0.000 1.078 70 F CA -0.240 57.685 58.000 -0.126 0.000 1.149 70 F CB 0.536 39.496 39.000 -0.067 0.000 1.087 70 F HN -0.128 nan 8.300 nan 0.000 0.557 71 G N 2.126 110.761 108.800 -0.276 0.000 2.283 71 G HA2 -0.168 3.791 3.960 -0.002 0.000 0.280 71 G HA3 -0.168 3.791 3.960 -0.002 0.000 0.280 71 G C -0.054 174.853 174.900 0.011 0.000 1.029 71 G CA 0.487 45.307 45.100 -0.467 0.000 0.840 71 G HN 0.618 nan 8.290 nan 0.000 0.505 72 V N -2.153 117.892 119.914 0.218 0.000 2.864 72 V HA 0.918 5.037 4.120 -0.002 0.000 0.314 72 V C 0.395 176.804 176.094 0.525 0.000 1.073 72 V CA -1.212 61.318 62.300 0.382 0.000 0.956 72 V CB 2.138 34.167 31.823 0.342 0.000 1.023 72 V HN 0.938 nan 8.190 nan 0.000 0.435 73 I N -0.051 120.786 120.570 0.445 0.000 2.797 73 I HA 0.628 4.797 4.170 -0.002 0.000 0.307 73 I C -0.332 175.923 176.117 0.230 0.000 1.033 73 I CA -0.868 60.635 61.300 0.339 0.000 1.071 73 I CB 1.996 40.126 38.000 0.217 0.000 1.255 73 I HN 0.856 nan 8.210 nan 0.000 0.445 74 Q N 2.413 122.268 119.800 0.091 0.000 2.322 74 Q HA 0.209 4.548 4.340 -0.002 0.000 0.256 74 Q C 0.722 176.664 176.000 -0.097 0.000 0.960 74 Q CA -0.171 55.480 55.803 -0.252 0.000 0.934 74 Q CB 1.450 29.984 28.738 -0.341 0.000 1.200 74 Q HN 0.949 nan 8.270 nan 0.000 0.435 75 T N 0.856 115.383 114.554 -0.045 0.000 2.833 75 T HA -0.173 4.176 4.350 -0.002 0.000 0.269 75 T C 1.110 175.757 174.700 -0.089 0.000 1.054 75 T CA 1.480 63.556 62.100 -0.039 0.000 1.135 75 T CB -0.212 68.635 68.868 -0.035 0.000 0.869 75 T HN 0.740 nan 8.240 nan 0.000 0.466 76 N N 1.155 119.804 118.700 -0.086 0.000 2.449 76 N HA 0.084 4.823 4.740 -0.002 0.000 0.191 76 N C 0.852 176.324 175.510 -0.064 0.000 1.161 76 N CA 0.643 53.643 53.050 -0.082 0.000 0.863 76 N CB -0.196 38.244 38.487 -0.078 0.000 0.980 76 N HN 0.456 nan 8.380 nan 0.000 0.458 77 S N -0.726 114.944 115.700 -0.051 0.000 3.953 77 S HA -0.328 4.141 4.470 -0.002 0.000 0.305 77 S C 0.164 174.773 174.600 0.017 0.000 1.776 77 S CA 1.682 59.872 58.200 -0.017 0.000 4.019 77 S CB -1.096 62.090 63.200 -0.023 0.000 0.665 77 S HN 0.693 nan 8.310 nan 0.000 0.461 78 M N 1.830 121.433 119.600 0.004 0.000 2.259 78 M HA 0.568 5.047 4.480 -0.002 0.000 0.304 78 M C -0.086 176.212 176.300 -0.003 0.000 1.019 78 M CA -0.194 55.131 55.300 0.041 0.000 0.922 78 M CB 1.815 34.433 32.600 0.030 0.000 1.600 78 M HN 0.472 nan 8.290 nan 0.000 0.433 79 G N 3.418 112.239 108.800 0.036 0.000 2.390 79 G HA2 0.520 4.479 3.960 -0.002 0.000 0.270 79 G HA3 0.520 4.479 3.960 -0.002 0.000 0.270 79 G C -1.051 173.828 174.900 -0.036 0.000 1.211 79 G CA -0.416 44.669 45.100 -0.026 0.000 0.842 79 G HN 0.580 nan 8.290 nan 0.000 0.519 80 V N 3.399 123.258 119.914 -0.092 0.000 2.384 80 V HA 0.359 4.478 4.120 -0.002 0.000 0.287 80 V C -0.353 175.655 176.094 -0.144 0.000 1.020 80 V CA -0.527 61.740 62.300 -0.054 0.000 0.850 80 V CB 1.328 33.113 31.823 -0.063 0.000 0.987 80 V HN 0.590 nan 8.190 nan 0.000 0.436 81 I N 3.995 124.472 120.570 -0.154 0.000 2.354 81 I HA 0.349 4.518 4.170 -0.002 0.000 0.286 81 I C 0.016 176.095 176.117 -0.063 0.000 1.007 81 I CA -0.132 61.008 61.300 -0.267 0.000 1.167 81 I CB 1.455 39.086 38.000 -0.615 0.000 1.320 81 I HN 0.547 nan 8.210 nan 0.000 0.458 82 D N 3.820 124.201 120.400 -0.031 0.000 2.362 82 D HA 0.050 4.689 4.640 -0.002 0.000 0.242 82 D C 1.370 177.732 176.300 0.104 0.000 1.132 82 D CA -0.073 53.953 54.000 0.043 0.000 0.907 82 D CB 1.053 41.870 40.800 0.028 0.000 1.195 82 D HN 0.676 nan 8.370 nan 0.000 0.429 83 E N 0.386 120.647 120.200 0.103 0.000 2.219 83 E HA -0.247 4.102 4.350 -0.002 0.000 0.198 83 E C 1.355 178.014 176.600 0.098 0.000 0.998 83 E CA 1.292 57.758 56.400 0.111 0.000 0.818 83 E CB -0.288 29.474 29.700 0.103 0.000 0.741 83 E HN 0.357 nan 8.360 nan 0.000 0.477 84 S N -0.090 115.667 115.700 0.095 0.000 2.489 84 S HA -0.150 4.319 4.470 -0.002 0.000 0.228 84 S C 0.779 175.456 174.600 0.128 0.000 0.995 84 S CA -0.048 58.204 58.200 0.087 0.000 0.934 84 S CB -0.424 62.818 63.200 0.071 0.000 0.771 84 S HN 0.389 nan 8.310 nan 0.000 0.522 85 Y N 4.151 124.457 120.300 0.010 0.000 2.570 85 Y HA 0.350 4.899 4.550 -0.002 0.000 0.336 85 Y C 0.981 176.907 175.900 0.043 0.000 1.284 85 Y CA -1.006 57.102 58.100 0.013 0.000 1.761 85 Y CB -0.465 37.981 38.460 -0.023 0.000 1.724 85 Y HN 0.427 nan 8.280 nan 0.000 0.455 86 K N 1.440 121.769 120.400 -0.118 0.000 2.562 86 K HA 0.371 4.690 4.320 -0.002 0.000 0.201 86 K C 0.681 177.166 176.600 -0.192 0.000 1.131 86 K CA -0.153 56.055 56.287 -0.132 0.000 1.059 86 K CB 0.150 32.622 32.500 -0.046 0.000 0.913 86 K HN 0.514 nan 8.250 nan 0.000 0.563 87 G N 0.950 109.606 108.800 -0.241 0.000 2.651 87 G HA2 -0.032 3.927 3.960 -0.002 0.000 0.260 87 G HA3 -0.032 3.927 3.960 -0.002 0.000 0.260 87 G C -0.241 174.504 174.900 -0.259 0.000 1.216 87 G CA -0.178 44.803 45.100 -0.198 0.000 0.913 87 G HN 0.124 nan 8.290 nan 0.000 0.535 88 D N -1.055 119.236 120.400 -0.181 0.000 2.312 88 D HA -0.067 4.572 4.640 -0.002 0.000 0.211 88 D C 1.338 177.498 176.300 -0.234 0.000 0.964 88 D CA 0.670 54.558 54.000 -0.188 0.000 0.877 88 D CB 0.211 40.961 40.800 -0.083 0.000 0.924 88 D HN 0.258 nan 8.370 nan 0.000 0.515 89 N N 0.511 119.102 118.700 -0.181 0.000 2.275 89 N HA 0.013 4.752 4.740 -0.002 0.000 0.236 89 N C -0.880 174.542 175.510 -0.146 0.000 1.154 89 N CA -0.041 52.973 53.050 -0.059 0.000 0.866 89 N CB 0.532 39.084 38.487 0.108 0.000 1.093 89 N HN 0.013 nan 8.380 nan 0.000 0.515 90 D N 0.558 120.666 120.400 -0.487 0.000 2.741 90 D HA 0.138 4.777 4.640 -0.002 0.000 0.233 90 D C -0.191 175.859 176.300 -0.416 0.000 1.160 90 D CA -0.032 53.550 54.000 -0.698 0.000 1.003 90 D CB -0.531 39.478 40.800 -1.319 0.000 1.064 90 D HN 0.089 nan 8.370 nan 0.000 0.503 91 F N 0.086 120.117 119.950 0.134 0.000 2.371 91 F HA 0.378 4.904 4.527 -0.002 0.000 0.329 91 F C 0.650 176.647 175.800 0.328 0.000 1.107 91 F CA -0.795 57.285 58.000 0.133 0.000 1.137 91 F CB 0.854 39.792 39.000 -0.103 0.000 1.214 91 F HN 0.038 nan 8.300 nan 0.000 0.536 92 W N 2.329 123.613 121.300 -0.027 0.000 2.438 92 W HA 0.570 5.229 4.660 -0.001 0.000 0.324 92 W C -1.134 175.203 176.519 -0.303 0.000 1.119 92 W CA -1.128 56.219 57.345 0.004 0.000 1.221 92 W CB 0.558 30.012 29.460 -0.010 0.000 1.253 92 W HN 0.138 nan 8.180 nan 0.000 0.555 93 F N 1.917 122.067 119.950 0.334 0.000 2.599 93 F HA 0.398 4.925 4.527 -0.000 0.000 0.311 93 F C -0.874 175.077 175.800 0.251 0.000 1.076 93 F CA -1.379 56.766 58.000 0.243 0.000 0.937 93 F CB 1.515 40.611 39.000 0.159 0.000 1.282 93 F HN 0.043 nan 8.300 nan 0.000 0.460 94 F N 5.693 125.798 119.950 0.258 0.000 2.361 94 F HA 0.534 5.060 4.527 -0.001 0.000 0.364 94 F C -2.439 173.441 175.800 0.134 0.000 1.117 94 F CA -2.781 55.323 58.000 0.174 0.000 1.071 94 F CB 1.130 40.206 39.000 0.127 0.000 1.188 94 F HN 0.080 nan 8.300 nan 0.000 0.464 95 P HA 0.205 nan 4.420 nan 0.000 0.279 95 P C -1.306 175.895 177.300 -0.165 0.000 1.318 95 P CA -0.013 63.048 63.100 -0.065 0.000 0.819 95 P CB 1.005 32.838 31.700 0.222 0.000 0.927 96 A N 4.677 127.400 122.820 -0.162 0.000 2.273 96 A HA 0.438 4.757 4.320 -0.002 0.000 0.315 96 A C -1.332 176.368 177.584 0.193 0.000 1.256 96 A CA -0.723 51.358 52.037 0.074 0.000 0.851 96 A CB 0.455 19.589 19.000 0.223 0.000 1.172 96 A HN 0.533 nan 8.150 nan 0.000 0.508 97 Y N 2.813 123.264 120.300 0.252 0.000 2.335 97 Y HA 0.538 5.086 4.550 -0.002 0.000 0.339 97 Y C 0.324 176.348 175.900 0.206 0.000 0.987 97 Y CA -0.480 57.785 58.100 0.275 0.000 1.140 97 Y CB 1.230 39.841 38.460 0.252 0.000 1.173 97 Y HN 0.823 nan 8.280 nan 0.000 0.486 98 A N 6.304 129.005 122.820 -0.199 0.000 2.276 98 A HA 0.376 4.695 4.320 -0.002 0.000 0.300 98 A C -0.213 177.299 177.584 -0.120 0.000 1.235 98 A CA -0.491 51.497 52.037 -0.082 0.000 0.867 98 A CB 0.366 19.318 19.000 -0.079 0.000 1.137 98 A HN 0.833 nan 8.150 nan 0.000 0.527 99 L N 1.896 123.200 121.223 0.135 0.000 2.591 99 L HA 0.203 4.542 4.340 -0.002 0.000 0.228 99 L C 1.121 178.063 176.870 0.119 0.000 1.133 99 L CA 1.059 56.017 54.840 0.196 0.000 0.880 99 L CB -1.561 40.719 42.059 0.367 0.000 1.033 99 L HN 0.912 nan 8.230 nan 0.000 0.450 100 R N -3.137 117.396 120.500 0.054 0.000 2.664 100 R HA 0.301 4.640 4.340 -0.002 0.000 0.266 100 R C -1.244 175.055 176.300 -0.002 0.000 1.046 100 R CA -0.868 55.246 56.100 0.023 0.000 0.885 100 R CB 0.515 30.826 30.300 0.018 0.000 1.254 100 R HN -0.269 nan 8.270 nan 0.000 0.465 101 D N 1.206 121.603 120.400 -0.005 0.000 2.648 101 D HA 0.127 4.766 4.640 -0.002 0.000 0.229 101 D C -0.480 175.821 176.300 0.001 0.000 1.119 101 D CA 1.330 55.326 54.000 -0.006 0.000 0.850 101 D CB 1.038 41.836 40.800 -0.004 0.000 1.169 101 D HN 0.508 nan 8.370 nan 0.000 0.489 102 T N 1.493 116.054 114.554 0.012 0.000 2.853 102 T HA 0.423 4.773 4.350 -0.002 0.000 0.311 102 T C -1.500 173.231 174.700 0.052 0.000 1.307 102 T CA -0.660 61.465 62.100 0.042 0.000 1.019 102 T CB 1.137 70.047 68.868 0.070 0.000 1.264 102 T HN 0.261 nan 8.240 nan 0.000 0.497 103 E N 1.977 122.234 120.200 0.096 0.000 2.241 103 E HA 0.522 4.871 4.350 -0.002 0.000 0.263 103 E C -0.923 175.770 176.600 0.155 0.000 0.882 103 E CA -0.462 55.991 56.400 0.089 0.000 0.769 103 E CB 1.768 31.508 29.700 0.068 0.000 1.185 103 E HN 0.463 nan 8.360 nan 0.000 0.415 104 I N 3.706 124.297 120.570 0.035 0.000 2.354 104 I HA 0.310 4.479 4.170 -0.002 0.000 0.292 104 I C -0.047 176.047 176.117 -0.038 0.000 0.989 104 I CA -0.951 60.293 61.300 -0.093 0.000 1.188 104 I CB 0.913 38.736 38.000 -0.294 0.000 1.342 104 I HN 0.155 nan 8.210 nan 0.000 0.457 105 K N 5.128 125.531 120.400 0.005 0.000 2.098 105 K HA 0.316 4.635 4.320 -0.002 0.000 0.258 105 K C -0.308 176.278 176.600 -0.024 0.000 0.973 105 K CA -0.952 55.339 56.287 0.007 0.000 0.898 105 K CB 1.280 33.806 32.500 0.043 0.000 1.057 105 K HN 0.443 nan 8.250 nan 0.000 0.447 106 K N 0.235 120.625 120.400 -0.018 0.000 2.504 106 K HA -0.053 4.266 4.320 -0.002 0.000 0.278 106 K C 0.773 177.362 176.600 -0.018 0.000 1.025 106 K CA 1.527 57.800 56.287 -0.024 0.000 1.093 106 K CB -0.239 32.250 32.500 -0.018 0.000 0.873 106 K HN 0.774 nan 8.250 nan 0.000 0.483 107 G N 3.121 111.907 108.800 -0.025 0.000 2.217 107 G HA2 -0.232 3.727 3.960 -0.002 0.000 0.246 107 G HA3 -0.232 3.727 3.960 -0.002 0.000 0.246 107 G C -0.427 174.469 174.900 -0.007 0.000 0.990 107 G CA 0.161 45.253 45.100 -0.014 0.000 0.627 107 G HN 0.756 nan 8.290 nan 0.000 0.522 108 D N 1.375 121.766 120.400 -0.016 0.000 2.533 108 D HA 0.282 4.921 4.640 -0.002 0.000 0.236 108 D C 1.187 177.454 176.300 -0.054 0.000 1.137 108 D CA 0.250 54.245 54.000 -0.009 0.000 0.867 108 D CB 0.343 41.107 40.800 -0.061 0.000 1.170 108 D HN 0.447 nan 8.370 nan 0.000 0.474 109 R N 2.382 122.884 120.500 0.003 0.000 2.449 109 R HA 0.136 4.475 4.340 -0.002 0.000 0.296 109 R C 0.773 177.021 176.300 -0.087 0.000 1.047 109 R CA 0.093 56.187 56.100 -0.010 0.000 1.018 109 R CB 0.302 30.628 30.300 0.043 0.000 0.962 109 R HN 0.462 nan 8.270 nan 0.000 0.428 110 I N -0.642 119.814 120.570 -0.190 0.000 4.526 110 I HA 0.186 4.355 4.170 -0.002 0.000 0.330 110 I C 0.233 176.077 176.117 -0.455 0.000 1.323 110 I CA -0.427 60.638 61.300 -0.391 0.000 1.218 110 I CB 0.207 37.813 38.000 -0.656 0.000 1.233 110 I HN 0.570 nan 8.210 nan 0.000 0.430 111 C N 0.099 119.273 119.300 -0.211 0.000 3.340 111 C HA 0.887 5.346 4.460 -0.002 0.000 0.333 111 C C -1.323 173.774 174.990 0.177 0.000 1.464 111 C CA -0.555 58.445 59.018 -0.030 0.000 1.337 111 C CB 1.332 29.106 27.740 0.057 0.000 1.740 111 C HN 0.554 nan 8.230 nan 0.000 0.450 112 Q N 0.814 120.805 119.800 0.317 0.000 2.389 112 Q HA 0.832 5.171 4.340 -0.002 0.000 0.277 112 Q C -1.316 175.153 176.000 0.781 0.000 1.082 112 Q CA -0.436 55.642 55.803 0.458 0.000 0.810 112 Q CB 2.456 31.389 28.738 0.325 0.000 1.374 112 Q HN 1.220 nan 8.270 nan 0.000 0.422 113 F N -0.539 119.753 119.950 0.571 0.000 2.599 113 F HA 0.835 5.361 4.527 -0.001 0.000 0.311 113 F C -1.258 174.486 175.800 -0.093 0.000 1.076 113 F CA -0.960 57.270 58.000 0.384 0.000 0.937 113 F CB 1.894 41.135 39.000 0.402 0.000 1.282 113 F HN 0.879 nan 8.300 nan 0.000 0.460 114 R N 3.205 123.274 120.500 -0.718 0.000 2.869 114 R HA 0.840 5.179 4.340 -0.002 0.000 0.263 114 R C -1.453 174.639 176.300 -0.347 0.000 1.066 114 R CA -0.995 54.539 56.100 -0.943 0.000 0.960 114 R CB 2.072 31.384 30.300 -1.647 0.000 1.221 114 R HN 0.992 nan 8.270 nan 0.000 0.474 115 I N -1.430 118.988 120.570 -0.253 0.000 2.822 115 I HA 0.675 4.844 4.170 -0.002 0.000 0.312 115 I C -0.573 175.486 176.117 -0.096 0.000 1.011 115 I CA -1.233 60.031 61.300 -0.060 0.000 1.105 115 I CB 2.114 40.154 38.000 0.066 0.000 1.291 115 I HN 0.676 nan 8.210 nan 0.000 0.474 116 M N 2.533 122.133 119.600 0.001 0.000 2.534 116 M HA 0.383 4.862 4.480 -0.002 0.000 0.280 116 M C -1.426 174.774 176.300 -0.167 0.000 1.217 116 M CA -0.825 54.439 55.300 -0.061 0.000 0.893 116 M CB 2.313 34.748 32.600 -0.275 0.000 1.730 116 M HN 0.600 nan 8.290 nan 0.000 0.483 117 K N 2.887 123.025 120.400 -0.437 0.000 2.436 117 K HA 0.184 4.503 4.320 -0.002 0.000 0.275 117 K C -0.537 175.866 176.600 -0.328 0.000 0.999 117 K CA 0.180 56.023 56.287 -0.740 0.000 0.980 117 K CB 0.563 32.731 32.500 -0.554 0.000 0.919 117 K HN 0.593 nan 8.250 nan 0.000 0.484 118 K N 2.120 122.359 120.400 -0.270 0.000 2.276 118 K HA 0.063 4.382 4.320 -0.002 0.000 0.259 118 K C 0.782 177.327 176.600 -0.093 0.000 1.001 118 K CA -0.179 56.042 56.287 -0.110 0.000 0.927 118 K CB 0.317 32.776 32.500 -0.068 0.000 0.969 118 K HN 0.536 nan 8.250 nan 0.000 0.490 119 M N 1.167 120.742 119.600 -0.042 0.000 2.250 119 M HA 0.169 4.648 4.480 -0.002 0.000 0.325 119 M C -1.977 174.298 176.300 -0.040 0.000 1.084 119 M CA -1.111 54.168 55.300 -0.034 0.000 1.161 119 M CB -0.420 32.172 32.600 -0.014 0.000 1.481 119 M HN 0.312 nan 8.290 nan 0.000 0.449 120 P HA 0.228 nan 4.420 nan 0.000 0.273 120 P C -0.881 176.407 177.300 -0.021 0.000 1.250 120 P CA -0.427 62.655 63.100 -0.031 0.000 0.793 120 P CB 0.220 31.904 31.700 -0.025 0.000 1.011 121 A N 0.958 123.768 122.820 -0.017 0.000 2.520 121 A HA 0.391 4.710 4.320 -0.002 0.000 0.245 121 A C 0.573 178.151 177.584 -0.010 0.000 1.072 121 A CA -0.172 51.857 52.037 -0.012 0.000 0.761 121 A CB -0.649 18.346 19.000 -0.010 0.000 1.004 121 A HN 0.443 nan 8.150 nan 0.000 0.499 122 V N 0.302 120.210 119.914 -0.009 0.000 3.019 122 V HA 0.837 4.956 4.120 -0.002 0.000 0.317 122 V C -0.285 175.805 176.094 -0.007 0.000 1.094 122 V CA -0.810 61.485 62.300 -0.008 0.000 1.000 122 V CB 1.843 33.661 31.823 -0.008 0.000 1.060 122 V HN 0.914 nan 8.190 nan 0.000 0.443 123 E N 1.592 121.788 120.200 -0.007 0.000 2.244 123 E HA 0.499 4.848 4.350 -0.002 0.000 0.260 123 E C -1.943 174.653 176.600 -0.007 0.000 0.884 123 E CA -0.797 55.599 56.400 -0.006 0.000 0.777 123 E CB 1.806 31.503 29.700 -0.005 0.000 1.197 123 E HN 0.715 nan 8.360 nan 0.000 0.416 124 L N 4.193 125.411 121.223 -0.008 0.000 2.290 124 L HA 0.328 4.667 4.340 -0.002 0.000 0.284 124 L C -0.382 176.483 176.870 -0.009 0.000 1.078 124 L CA -0.236 54.599 54.840 -0.009 0.000 0.815 124 L CB 1.360 43.412 42.059 -0.011 0.000 1.162 124 L HN 0.356 nan 8.230 nan 0.000 0.435 125 V N 4.507 124.416 119.914 -0.008 0.000 2.444 125 V HA 0.379 4.498 4.120 -0.002 0.000 0.294 125 V C -0.050 176.038 176.094 -0.010 0.000 1.022 125 V CA -0.614 61.682 62.300 -0.008 0.000 0.850 125 V CB 1.755 33.575 31.823 -0.005 0.000 0.992 125 V HN 0.868 nan 8.190 nan 0.000 0.426 126 E N 4.410 124.602 120.200 -0.013 0.000 2.373 126 E HA 0.503 4.852 4.350 -0.002 0.000 0.267 126 E C -0.725 175.866 176.600 -0.015 0.000 1.032 126 E CA -0.219 56.170 56.400 -0.018 0.000 0.889 126 E CB 1.481 31.168 29.700 -0.022 0.000 0.984 126 E HN 0.752 nan 8.360 nan 0.000 0.425 127 V N 0.846 120.747 119.914 -0.021 0.000 3.040 127 V HA 0.309 4.428 4.120 -0.002 0.000 0.312 127 V C 0.717 176.783 176.094 -0.047 0.000 1.115 127 V CA -0.736 61.555 62.300 -0.015 0.000 0.998 127 V CB 1.801 33.627 31.823 0.005 0.000 1.042 127 V HN 0.916 nan 8.190 nan 0.000 0.433 128 E N 0.128 120.301 120.200 -0.046 0.000 2.152 128 E HA -0.002 4.347 4.350 -0.002 0.000 0.192 128 E C 0.099 176.463 176.600 -0.393 0.000 0.983 128 E CA 0.960 57.265 56.400 -0.157 0.000 0.818 128 E CB 0.177 29.852 29.700 -0.040 0.000 0.758 128 E HN 0.819 nan 8.360 nan 0.000 0.467 129 H N -1.098 117.969 119.070 -0.004 0.000 2.930 129 H HA 0.232 4.787 4.556 -0.001 0.000 0.371 129 H C -0.877 174.448 175.328 -0.004 0.000 1.169 129 H CA -0.840 55.205 56.048 -0.004 0.000 1.157 129 H CB 1.328 31.088 29.762 -0.004 0.000 1.789 129 H HN -0.028 nan 8.280 nan 0.000 0.547 130 L N 0.000 121.295 121.223 0.119 0.000 2.949 130 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 130 L CA 0.000 54.880 54.840 0.067 0.000 0.813 130 L CB 0.000 42.082 42.059 0.038 0.000 0.961 130 L HN 0.000 nan 8.230 nan 0.000 0.502