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 2i60_1_L DATA FIRST_RESID 1 DATA SEQUENCE DIVMTQSPAT LSVSPGERAT LScRASESVS SDLAWYQQKP GQAPRLLIYG DATA SEQUENCE ASTRATGVPA RFSGSGSGAE FTLTISSLQS EDFAVYYcQQ YNNWRYTFGQ DATA SEQUENCE GTRLEIKRTV AAPSVFIFPP SDEQLKSGTA SVVcLLNNFY PREAKVQWKV DATA SEQUENCE DNALQSGNSQ ESVTEQDSKD STYSLSSTLT LSKADYEKHK VYAcEVTHQG DATA SEQUENCE LSSPVTKSFN RG 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 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.309 176.300 0.015 0.000 2.045 1 D CA 0.000 54.004 54.000 0.007 0.000 0.868 1 D CB 0.000 40.804 40.800 0.006 0.000 0.688 2 I N 3.292 123.872 120.570 0.017 0.000 2.379 2 I HA 0.291 4.495 4.170 0.057 0.000 0.290 2 I C 0.166 176.293 176.117 0.017 0.000 1.063 2 I CA -0.769 60.542 61.300 0.018 0.000 1.351 2 I CB 1.300 39.309 38.000 0.015 0.000 1.410 2 I HN 0.191 nan 8.210 nan 0.000 0.505 3 V N 7.678 127.605 119.914 0.023 0.000 2.427 3 V HA 0.382 4.536 4.120 0.057 0.000 0.286 3 V C 0.302 176.416 176.094 0.033 0.000 1.034 3 V CA -0.600 61.719 62.300 0.031 0.000 0.893 3 V CB 1.623 33.467 31.823 0.036 0.000 0.982 3 V HN 0.569 nan 8.190 nan 0.000 0.452 4 M N 3.645 123.267 119.600 0.036 0.000 2.227 4 M HA 0.460 4.974 4.480 0.057 0.000 0.335 4 M C -0.279 176.062 176.300 0.068 0.000 1.053 4 M CA -0.215 55.107 55.300 0.036 0.000 0.973 4 M CB 1.329 33.930 32.600 0.001 0.000 1.623 4 M HN 0.553 nan 8.290 nan 0.000 0.434 5 T N 3.431 118.031 114.554 0.077 0.000 2.792 5 T HA 0.534 4.919 4.350 0.057 0.000 0.280 5 T C -0.208 174.559 174.700 0.112 0.000 0.990 5 T CA -0.644 61.511 62.100 0.091 0.000 0.960 5 T CB 1.757 70.673 68.868 0.080 0.000 0.939 5 T HN 0.497 nan 8.240 nan 0.000 0.439 6 Q N 1.641 121.517 119.800 0.127 0.000 2.309 6 Q HA 0.713 5.088 4.340 0.057 0.000 0.264 6 Q C -0.576 175.506 176.000 0.136 0.000 1.008 6 Q CA -0.858 55.040 55.803 0.158 0.000 0.853 6 Q CB 1.957 30.806 28.738 0.185 0.000 1.314 6 Q HN 0.799 nan 8.270 nan 0.000 0.448 7 S N 1.119 116.904 115.700 0.142 0.000 2.536 7 S HA 0.710 5.214 4.470 0.057 0.000 0.271 7 S C -2.866 171.795 174.600 0.100 0.000 1.134 7 S CA -1.311 56.953 58.200 0.107 0.000 0.897 7 S CB 2.183 65.436 63.200 0.088 0.000 1.094 7 S HN 0.354 nan 8.310 nan 0.000 0.473 8 P HA 0.428 nan 4.420 nan 0.000 0.280 8 P C 0.843 178.192 177.300 0.082 0.000 1.272 8 P CA -0.494 62.650 63.100 0.073 0.000 0.819 8 P CB 1.032 32.768 31.700 0.060 0.000 1.122 9 A N 1.029 123.894 122.820 0.075 0.000 1.933 9 A HA -0.013 4.341 4.320 0.057 0.000 0.218 9 A C 0.941 178.573 177.584 0.079 0.000 1.175 9 A CA 1.607 53.690 52.037 0.076 0.000 0.628 9 A CB -1.152 17.888 19.000 0.066 0.000 0.814 9 A HN 0.625 nan 8.150 nan 0.000 0.444 10 T N -0.527 114.072 114.554 0.076 0.000 2.879 10 T HA 0.549 4.933 4.350 0.057 0.000 0.290 10 T C -1.271 173.484 174.700 0.092 0.000 0.993 10 T CA -0.307 61.846 62.100 0.088 0.000 0.975 10 T CB 1.601 70.513 68.868 0.074 0.000 0.981 10 T HN 0.209 nan 8.240 nan 0.000 0.439 11 L N 2.842 124.133 121.223 0.114 0.000 2.356 11 L HA 0.704 5.078 4.340 0.057 0.000 0.277 11 L C -0.567 176.396 176.870 0.154 0.000 0.996 11 L CA -0.107 54.797 54.840 0.108 0.000 0.822 11 L CB 1.916 44.022 42.059 0.078 0.000 1.256 11 L HN 0.589 nan 8.230 nan 0.000 0.413 12 S N 3.887 119.677 115.700 0.150 0.000 2.437 12 S HA 0.795 5.299 4.470 0.057 0.000 0.305 12 S C -0.960 173.741 174.600 0.167 0.000 1.109 12 S CA -0.557 57.760 58.200 0.195 0.000 1.099 12 S CB 1.637 64.964 63.200 0.211 0.000 1.004 12 S HN 0.609 nan 8.310 nan 0.000 0.475 13 V N 2.701 122.742 119.914 0.213 0.000 2.851 13 V HA 0.577 4.731 4.120 0.057 0.000 0.307 13 V C -0.365 175.853 176.094 0.207 0.000 1.129 13 V CA -0.530 61.873 62.300 0.172 0.000 0.932 13 V CB 2.185 34.084 31.823 0.127 0.000 1.024 13 V HN 0.790 nan 8.190 nan 0.000 0.426 14 S N 6.924 122.694 115.700 0.118 0.000 2.572 14 S HA 0.398 4.902 4.470 0.057 0.000 0.279 14 S C -2.477 172.222 174.600 0.165 0.000 1.341 14 S CA -0.316 57.939 58.200 0.091 0.000 1.043 14 S CB 0.910 64.132 63.200 0.036 0.000 0.887 14 S HN 0.795 nan 8.310 nan 0.000 0.516 15 P HA 0.172 nan 4.420 nan 0.000 0.267 15 P C 1.002 178.360 177.300 0.097 0.000 1.200 15 P CA 0.824 64.063 63.100 0.233 0.000 0.772 15 P CB 0.280 32.077 31.700 0.162 0.000 0.855 16 G N 0.365 109.201 108.800 0.059 0.000 2.245 16 G HA2 -0.282 3.713 3.960 0.057 0.000 0.264 16 G HA3 -0.282 3.713 3.960 0.057 0.000 0.264 16 G C 0.479 175.367 174.900 -0.020 0.000 0.985 16 G CA 0.542 45.644 45.100 0.004 0.000 0.625 16 G HN 0.574 nan 8.290 nan 0.000 0.536 17 E N 0.104 120.300 120.200 -0.007 0.000 2.602 17 E HA 0.670 5.054 4.350 0.057 0.000 0.255 17 E C 0.844 177.402 176.600 -0.070 0.000 1.268 17 E CA -0.723 55.662 56.400 -0.026 0.000 1.007 17 E CB 0.304 30.006 29.700 0.002 0.000 1.208 17 E HN 0.479 nan 8.360 nan 0.000 0.584 18 R N 0.242 120.697 120.500 -0.075 0.000 2.474 18 R HA 0.705 5.079 4.340 0.057 0.000 0.295 18 R C -1.432 174.796 176.300 -0.120 0.000 0.980 18 R CA -0.568 55.462 56.100 -0.116 0.000 0.934 18 R CB 1.262 31.500 30.300 -0.104 0.000 1.101 18 R HN 0.395 nan 8.270 nan 0.000 0.469 19 A N 2.373 125.086 122.820 -0.179 0.000 2.355 19 A HA 0.614 4.968 4.320 0.057 0.000 0.324 19 A C -1.046 176.417 177.584 -0.203 0.000 1.117 19 A CA -0.644 51.285 52.037 -0.181 0.000 0.785 19 A CB 2.135 20.988 19.000 -0.244 0.000 1.254 19 A HN 0.707 nan 8.150 nan 0.000 0.453 20 T N 2.396 116.853 114.554 -0.161 0.000 3.050 20 T HA 0.482 4.866 4.350 0.057 0.000 0.310 20 T C -1.100 173.523 174.700 -0.129 0.000 0.978 20 T CA -0.186 61.819 62.100 -0.159 0.000 1.013 20 T CB 0.392 69.198 68.868 -0.103 0.000 1.000 20 T HN 0.387 nan 8.240 nan 0.000 0.447 21 L N 2.531 123.640 121.223 -0.191 0.000 2.322 21 L HA 0.721 5.095 4.340 0.057 0.000 0.279 21 L C 0.574 177.484 176.870 0.068 0.000 1.036 21 L CA -0.268 54.520 54.840 -0.088 0.000 0.807 21 L CB 1.747 43.704 42.059 -0.170 0.000 1.226 21 L HN 0.560 nan 8.230 nan 0.000 0.433 22 S N 1.654 117.468 115.700 0.190 0.000 2.509 22 S HA 0.718 5.222 4.470 0.057 0.000 0.297 22 S C -0.935 173.893 174.600 0.381 0.000 1.118 22 S CA -0.506 57.856 58.200 0.269 0.000 1.074 22 S CB 1.048 64.340 63.200 0.153 0.000 1.038 22 S HN 0.789 nan 8.310 nan 0.000 0.498 23 c N 6.058 124.902 118.600 0.406 0.000 2.608 23 c HA 0.821 5.425 4.570 0.057 0.000 0.325 23 c C -1.522 172.727 174.090 0.264 0.000 1.147 23 c CA -0.588 55.904 56.329 0.271 0.000 1.359 23 c CB 0.810 43.352 42.510 0.053 0.000 1.912 23 c HN 0.958 nan 8.230 nan 0.000 0.466 24 R N 3.834 124.442 120.500 0.179 0.000 2.621 24 R HA 0.767 5.141 4.340 0.057 0.000 0.292 24 R C -0.495 175.885 176.300 0.134 0.000 0.969 24 R CA -0.335 55.862 56.100 0.161 0.000 0.887 24 R CB 1.698 32.060 30.300 0.102 0.000 1.180 24 R HN 0.936 nan 8.270 nan 0.000 0.450 25 A N 1.014 123.927 122.820 0.155 0.000 2.305 25 A HA 0.356 4.710 4.320 0.057 0.000 0.322 25 A C 1.015 178.641 177.584 0.071 0.000 1.187 25 A CA -0.389 51.710 52.037 0.103 0.000 0.825 25 A CB 0.762 19.840 19.000 0.130 0.000 1.164 25 A HN 0.808 nan 8.150 nan 0.000 0.498 26 S N 0.867 116.597 115.700 0.050 0.000 2.493 26 S HA -0.052 4.452 4.470 0.057 0.000 0.243 26 S C 0.476 175.098 174.600 0.036 0.000 0.991 26 S CA 1.209 59.433 58.200 0.040 0.000 0.957 26 S CB -0.647 62.573 63.200 0.033 0.000 0.756 26 S HN 0.921 nan 8.310 nan 0.000 0.521 27 E N -0.723 119.502 120.200 0.042 0.000 2.442 27 E HA 0.488 4.872 4.350 0.057 0.000 0.278 27 E C -1.192 175.437 176.600 0.050 0.000 1.082 27 E CA -1.024 55.399 56.400 0.038 0.000 0.861 27 E CB 0.550 30.268 29.700 0.030 0.000 1.462 27 E HN -0.090 nan 8.360 nan 0.000 0.458 28 S N -0.588 115.137 115.700 0.043 0.000 2.560 28 S HA 0.172 4.676 4.470 0.057 0.000 0.284 28 S C 0.150 174.783 174.600 0.054 0.000 1.327 28 S CA -0.138 58.093 58.200 0.053 0.000 1.055 28 S CB 0.567 63.789 63.200 0.036 0.000 0.868 28 S HN 0.400 nan 8.310 nan 0.000 0.506 29 V N 3.679 123.641 119.914 0.080 0.000 3.337 29 V HA 0.194 4.348 4.120 0.057 0.000 0.307 29 V C 0.732 176.829 176.094 0.006 0.000 1.505 29 V CA 0.590 62.898 62.300 0.013 0.000 1.072 29 V CB -0.647 31.148 31.823 -0.047 0.000 0.929 29 V HN 1.131 nan 8.190 nan 0.000 0.455 30 S N 1.394 117.138 115.700 0.073 0.000 4.140 30 S HA -0.336 4.168 4.470 0.057 0.000 0.618 30 S C 1.199 175.872 174.600 0.121 0.000 1.896 30 S CA 1.929 60.168 58.200 0.064 0.000 4.240 30 S CB -1.482 61.725 63.200 0.013 0.000 0.208 30 S HN 0.552 nan 8.310 nan 0.000 0.487 31 S N 1.563 117.283 115.700 0.034 0.000 2.603 31 S HA 0.291 4.795 4.470 0.057 0.000 0.232 31 S C -0.812 173.696 174.600 -0.154 0.000 1.016 31 S CA 0.025 58.250 58.200 0.043 0.000 0.976 31 S CB 0.301 63.543 63.200 0.069 0.000 0.921 31 S HN 0.608 nan 8.310 nan 0.000 0.516 32 D N 2.887 123.068 120.400 -0.366 0.000 2.600 32 D HA 0.125 4.799 4.640 0.057 0.000 0.226 32 D C -0.569 174.989 176.300 -1.237 0.000 1.119 32 D CA 0.266 53.673 54.000 -0.987 0.000 1.051 32 D CB 0.226 40.422 40.800 -1.006 0.000 1.106 32 D HN 0.181 nan 8.370 nan 0.000 0.491 33 L N 1.271 122.048 121.223 -0.744 0.000 2.409 33 L HA 0.655 5.029 4.340 0.057 0.000 0.272 33 L C -1.222 175.498 176.870 -0.250 0.000 0.980 33 L CA -0.596 53.838 54.840 -0.675 0.000 0.826 33 L CB 1.758 43.119 42.059 -1.164 0.000 1.268 33 L HN 0.100 nan 8.230 nan 0.000 0.407 34 A N 4.156 126.878 122.820 -0.162 0.000 2.423 34 A HA 0.844 5.198 4.320 0.057 0.000 0.304 34 A C -2.108 175.364 177.584 -0.187 0.000 1.104 34 A CA -0.504 51.516 52.037 -0.029 0.000 0.757 34 A CB 1.160 20.219 19.000 0.099 0.000 1.313 34 A HN 0.720 nan 8.150 nan 0.000 0.423 35 W N -0.068 121.154 121.300 -0.130 0.000 2.702 35 W HA 0.675 5.367 4.660 0.052 0.000 0.331 35 W C -1.162 175.240 176.519 -0.195 0.000 1.049 35 W CA -0.002 57.347 57.345 0.008 0.000 1.230 35 W CB 1.580 31.088 29.460 0.080 0.000 1.408 35 W HN 0.633 nan 8.180 nan 0.000 0.492 36 Y N 0.900 121.486 120.300 0.475 0.000 2.570 36 Y HA 0.454 5.038 4.550 0.057 0.000 0.345 36 Y C -0.099 175.924 175.900 0.205 0.000 1.014 36 Y CA -1.366 56.913 58.100 0.299 0.000 1.063 36 Y CB 2.231 40.853 38.460 0.270 0.000 1.272 36 Y HN 0.276 nan 8.280 nan 0.000 0.477 37 Q N 2.177 122.077 119.800 0.166 0.000 2.365 37 Q HA 0.431 4.806 4.340 0.057 0.000 0.269 37 Q C -1.737 174.221 176.000 -0.071 0.000 1.061 37 Q CA -0.890 54.789 55.803 -0.208 0.000 0.816 37 Q CB 2.422 30.976 28.738 -0.307 0.000 1.325 37 Q HN 0.825 nan 8.270 nan 0.000 0.446 38 Q N 3.330 123.058 119.800 -0.121 0.000 2.263 38 Q HA 0.359 4.733 4.340 0.057 0.000 0.262 38 Q C -1.600 174.383 176.000 -0.029 0.000 0.984 38 Q CA -0.498 55.298 55.803 -0.010 0.000 0.813 38 Q CB 1.698 30.497 28.738 0.102 0.000 1.299 38 Q HN 0.526 nan 8.270 nan 0.000 0.428 39 K N 3.645 124.038 120.400 -0.012 0.000 2.087 39 K HA 0.488 4.842 4.320 0.057 0.000 0.255 39 K C -2.332 174.282 176.600 0.024 0.000 0.988 39 K CA -1.853 54.440 56.287 0.010 0.000 0.915 39 K CB 0.954 33.465 32.500 0.017 0.000 1.043 39 K HN 0.478 nan 8.250 nan 0.000 0.457 40 P HA -0.078 nan 4.420 nan 0.000 0.266 40 P C 0.425 177.738 177.300 0.022 0.000 1.195 40 P CA 0.567 63.688 63.100 0.034 0.000 0.768 40 P CB 0.482 32.207 31.700 0.042 0.000 0.838 41 G N 1.625 110.435 108.800 0.016 0.000 2.155 41 G HA2 -0.243 3.751 3.960 0.057 0.000 0.257 41 G HA3 -0.243 3.751 3.960 0.057 0.000 0.257 41 G C -0.019 174.882 174.900 0.003 0.000 0.983 41 G CA 0.151 45.256 45.100 0.008 0.000 0.676 41 G HN 0.669 nan 8.290 nan 0.000 0.528 42 Q N -0.888 118.914 119.800 0.003 0.000 2.484 42 Q HA 0.749 5.123 4.340 0.057 0.000 0.285 42 Q C 0.115 176.110 176.000 -0.009 0.000 1.097 42 Q CA -0.473 55.330 55.803 -0.001 0.000 0.802 42 Q CB 1.990 30.730 28.738 0.005 0.000 1.444 42 Q HN 0.716 nan 8.270 nan 0.000 0.429 43 A N 1.483 124.296 122.820 -0.012 0.000 2.351 43 A HA 0.575 4.929 4.320 0.057 0.000 0.257 43 A C -2.278 175.301 177.584 -0.009 0.000 1.087 43 A CA -1.024 50.999 52.037 -0.023 0.000 0.798 43 A CB -0.310 18.680 19.000 -0.018 0.000 1.033 43 A HN 0.377 nan 8.150 nan 0.000 0.488 44 P HA 0.298 nan 4.420 nan 0.000 0.272 44 P C -0.459 176.903 177.300 0.103 0.000 1.240 44 P CA -0.232 62.888 63.100 0.033 0.000 0.791 44 P CB 0.445 32.112 31.700 -0.055 0.000 0.978 45 R N 1.764 122.364 120.500 0.168 0.000 2.621 45 R HA 0.469 4.843 4.340 0.057 0.000 0.292 45 R C -1.311 175.117 176.300 0.213 0.000 0.969 45 R CA -1.000 55.188 56.100 0.145 0.000 0.887 45 R CB 0.885 31.206 30.300 0.036 0.000 1.180 45 R HN 0.350 nan 8.270 nan 0.000 0.450 46 L N 5.207 126.524 121.223 0.156 0.000 2.367 46 L HA 0.220 4.594 4.340 0.057 0.000 0.275 46 L C -0.270 176.560 176.870 -0.067 0.000 1.129 46 L CA 0.462 55.274 54.840 -0.046 0.000 0.839 46 L CB 0.947 43.001 42.059 -0.009 0.000 1.133 46 L HN 0.862 nan 8.230 nan 0.000 0.453 47 L N 4.875 126.032 121.223 -0.110 0.000 2.519 47 L HA 0.356 4.730 4.340 0.057 0.000 0.194 47 L C -0.111 176.747 176.870 -0.019 0.000 1.072 47 L CA -0.115 54.666 54.840 -0.097 0.000 0.845 47 L CB 0.063 42.042 42.059 -0.134 0.000 1.138 47 L HN 0.419 nan 8.230 nan 0.000 0.487 48 I N -0.748 119.849 120.570 0.045 0.000 2.934 48 I HA 0.409 4.613 4.170 0.057 0.000 0.306 48 I C -1.116 175.088 176.117 0.145 0.000 1.110 48 I CA -0.831 60.512 61.300 0.073 0.000 1.019 48 I CB 1.931 40.051 38.000 0.200 0.000 1.227 48 I HN 0.067 nan 8.210 nan 0.000 0.434 49 Y N -0.568 119.776 120.300 0.073 0.000 2.624 49 Y HA 0.644 5.227 4.550 0.056 0.000 0.334 49 Y C 0.393 176.363 175.900 0.117 0.000 1.155 49 Y CA -1.097 57.053 58.100 0.084 0.000 1.046 49 Y CB 1.112 39.586 38.460 0.023 0.000 1.316 49 Y HN 0.808 nan 8.280 nan 0.000 0.457 50 G N 0.764 109.790 108.800 0.377 0.000 2.249 50 G HA2 0.071 4.065 3.960 0.057 0.000 0.273 50 G HA3 0.071 4.065 3.960 0.057 0.000 0.273 50 G C 1.021 175.978 174.900 0.096 0.000 1.036 50 G CA 1.718 46.947 45.100 0.217 0.000 0.824 50 G HN 2.469 nan 8.290 nan 0.000 0.504 51 A N -2.432 120.445 122.820 0.095 0.000 2.617 51 A HA -0.193 4.161 4.320 0.057 0.000 0.236 51 A C 2.439 180.139 177.584 0.194 0.000 0.514 51 A CA 3.446 55.589 52.037 0.177 0.000 1.126 51 A CB -1.801 17.352 19.000 0.255 0.000 1.393 51 A HN 2.415 nan 8.150 nan 0.000 0.693 52 S N -2.859 112.888 115.700 0.079 0.000 2.628 52 S HA 0.361 4.865 4.470 0.057 0.000 0.246 52 S C 0.503 175.058 174.600 -0.076 0.000 1.062 52 S CA 1.001 59.218 58.200 0.028 0.000 1.028 52 S CB -0.038 63.181 63.200 0.032 0.000 0.985 52 S HN 0.924 nan 8.310 nan 0.000 0.551 53 T N 3.832 118.268 114.554 -0.196 0.000 2.834 53 T HA 0.265 4.650 4.350 0.057 0.000 0.298 53 T C -0.117 174.296 174.700 -0.479 0.000 0.966 53 T CA -0.086 61.782 62.100 -0.386 0.000 1.141 53 T CB 0.513 68.998 68.868 -0.639 0.000 0.905 53 T HN 0.397 nan 8.240 nan 0.000 0.535 54 R N 2.508 122.846 120.500 -0.270 0.000 2.254 54 R HA 0.587 4.961 4.340 0.057 0.000 0.318 54 R C 0.352 176.590 176.300 -0.104 0.000 1.031 54 R CA -0.645 55.364 56.100 -0.152 0.000 0.905 54 R CB 0.417 30.687 30.300 -0.049 0.000 1.050 54 R HN 0.733 nan 8.270 nan 0.000 0.456 55 A N 2.860 125.680 122.820 -0.000 0.000 2.455 55 A HA 0.118 4.473 4.320 0.057 0.000 0.244 55 A C 0.155 177.787 177.584 0.079 0.000 1.099 55 A CA 0.223 52.351 52.037 0.152 0.000 0.786 55 A CB 0.055 19.154 19.000 0.165 0.000 1.051 55 A HN 0.872 nan 8.150 nan 0.000 0.508 56 T N -1.914 112.694 114.554 0.090 0.000 2.907 56 T HA 0.494 4.878 4.350 0.057 0.000 0.298 56 T C 1.056 175.778 174.700 0.036 0.000 1.017 56 T CA 0.485 62.617 62.100 0.054 0.000 1.118 56 T CB 0.954 69.853 68.868 0.052 0.000 0.948 56 T HN 2.471 nan 8.240 nan 0.000 0.531 57 G N 1.365 110.182 108.800 0.028 0.000 2.159 57 G HA2 -0.186 3.808 3.960 0.057 0.000 0.256 57 G HA3 -0.186 3.808 3.960 0.057 0.000 0.256 57 G C -0.025 174.883 174.900 0.014 0.000 0.977 57 G CA -0.076 45.037 45.100 0.022 0.000 0.652 57 G HN 1.145 nan 8.290 nan 0.000 0.531 58 V N 1.796 121.717 119.914 0.013 0.000 2.357 58 V HA 0.444 4.598 4.120 0.057 0.000 0.284 58 V C -1.397 174.742 176.094 0.075 0.000 1.018 58 V CA -1.679 60.618 62.300 -0.005 0.000 0.841 58 V CB 1.524 33.311 31.823 -0.059 0.000 0.991 58 V HN 0.125 nan 8.190 nan 0.000 0.437 59 P HA -0.090 nan 4.420 nan 0.000 0.267 59 P C 0.677 178.089 177.300 0.187 0.000 1.175 59 P CA 0.445 63.660 63.100 0.191 0.000 0.763 59 P CB 0.613 32.487 31.700 0.291 0.000 0.795 60 A N 3.721 126.596 122.820 0.091 0.000 2.209 60 A HA -0.145 4.209 4.320 0.057 0.000 0.212 60 A C 1.879 179.470 177.584 0.011 0.000 1.158 60 A CA 0.905 52.972 52.037 0.049 0.000 0.742 60 A CB -0.750 18.260 19.000 0.017 0.000 0.790 60 A HN 0.671 nan 8.150 nan 0.000 0.472 61 R N -1.802 118.684 120.500 -0.023 0.000 2.189 61 R HA 0.052 4.426 4.340 0.057 0.000 0.218 61 R C -0.521 175.616 176.300 -0.271 0.000 1.074 61 R CA 0.366 56.361 56.100 -0.175 0.000 0.991 61 R CB -0.441 29.693 30.300 -0.276 0.000 0.883 61 R HN 0.323 nan 8.270 nan 0.000 0.457 62 F N 2.493 122.395 119.950 -0.081 0.000 2.421 62 F HA 0.227 4.786 4.527 0.055 0.000 0.358 62 F C 0.329 176.063 175.800 -0.111 0.000 1.115 62 F CA -0.234 57.702 58.000 -0.107 0.000 1.160 62 F CB 1.430 40.389 39.000 -0.068 0.000 1.123 62 F HN 0.063 nan 8.300 nan 0.000 0.508 63 S N 2.248 117.945 115.700 -0.005 0.000 2.547 63 S HA 0.863 5.367 4.470 0.057 0.000 0.281 63 S C -0.491 174.057 174.600 -0.087 0.000 1.118 63 S CA -0.798 57.380 58.200 -0.038 0.000 0.947 63 S CB 1.641 64.806 63.200 -0.058 0.000 1.053 63 S HN 0.807 nan 8.310 nan 0.000 0.482 64 G N 0.476 109.251 108.800 -0.043 0.000 2.410 64 G HA2 0.667 4.661 3.960 0.057 0.000 0.330 64 G HA3 0.667 4.661 3.960 0.057 0.000 0.330 64 G C -0.790 174.147 174.900 0.061 0.000 1.142 64 G CA -0.693 44.405 45.100 -0.003 0.000 0.902 64 G HN 1.160 nan 8.290 nan 0.000 0.491 65 S N -0.394 115.388 115.700 0.136 0.000 2.550 65 S HA 0.881 5.385 4.470 0.057 0.000 0.270 65 S C -0.242 174.483 174.600 0.208 0.000 1.145 65 S CA 0.598 58.871 58.200 0.123 0.000 0.852 65 S CB 1.396 64.620 63.200 0.040 0.000 1.119 65 S HN 2.491 nan 8.310 nan 0.000 0.465 66 G N 1.171 110.039 108.800 0.114 0.000 2.347 66 G HA2 0.459 4.453 3.960 0.057 0.000 0.477 66 G HA3 0.459 4.453 3.960 0.057 0.000 0.477 66 G C -0.728 174.105 174.900 -0.111 0.000 1.349 66 G CA 0.219 45.285 45.100 -0.058 0.000 1.000 66 G HN 1.958 nan 8.290 nan 0.000 0.605 67 S N -1.305 114.084 115.700 -0.518 0.000 2.622 67 S HA 0.781 5.285 4.470 0.057 0.000 0.275 67 S C 0.995 175.367 174.600 -0.380 0.000 1.112 67 S CA 1.145 59.202 58.200 -0.239 0.000 0.837 67 S CB 0.897 64.054 63.200 -0.072 0.000 1.082 67 S HN 3.145 nan 8.310 nan 0.000 0.456 68 G N 2.343 111.097 108.800 -0.076 0.000 2.687 68 G HA2 0.019 4.013 3.960 0.057 0.000 0.303 68 G HA3 0.019 4.013 3.960 0.057 0.000 0.303 68 G C 0.702 175.612 174.900 0.017 0.000 1.209 68 G CA 0.972 46.048 45.100 -0.040 0.000 0.968 68 G HN 2.131 nan 8.290 nan 0.000 0.549 69 A N 0.347 123.102 122.820 -0.107 0.000 2.609 69 A HA 0.674 5.028 4.320 0.057 0.000 0.286 69 A C 0.281 177.807 177.584 -0.097 0.000 1.138 69 A CA 1.354 53.413 52.037 0.036 0.000 0.960 69 A CB 0.337 19.363 19.000 0.043 0.000 1.208 69 A HN 0.700 nan 8.150 nan 0.000 0.541 70 E N -0.230 119.632 120.200 -0.563 0.000 2.265 70 E HA 0.618 5.002 4.350 0.057 0.000 0.262 70 E C -1.741 174.361 176.600 -0.830 0.000 0.889 70 E CA -0.367 55.779 56.400 -0.423 0.000 0.789 70 E CB 1.044 30.600 29.700 -0.240 0.000 1.221 70 E HN 0.247 nan 8.360 nan 0.000 0.414 71 F N 0.975 120.998 119.950 0.122 0.000 2.603 71 F HA 0.607 5.168 4.527 0.057 0.000 0.317 71 F C 0.198 176.205 175.800 0.345 0.000 1.066 71 F CA -0.808 57.328 58.000 0.226 0.000 0.941 71 F CB 2.471 41.618 39.000 0.244 0.000 1.291 71 F HN 0.194 nan 8.300 nan 0.000 0.472 72 T N 1.739 116.603 114.554 0.518 0.000 2.923 72 T HA 0.659 5.043 4.350 0.057 0.000 0.311 72 T C -2.215 172.444 174.700 -0.069 0.000 1.183 72 T CA -0.470 61.779 62.100 0.248 0.000 1.020 72 T CB 1.298 70.212 68.868 0.077 0.000 1.165 72 T HN 0.575 nan 8.240 nan 0.000 0.482 73 L N 3.551 124.445 121.223 -0.549 0.000 2.346 73 L HA 0.847 5.221 4.340 0.057 0.000 0.276 73 L C -0.588 175.988 176.870 -0.490 0.000 1.006 73 L CA 0.121 54.433 54.840 -0.880 0.000 0.817 73 L CB 2.113 43.171 42.059 -1.668 0.000 1.272 73 L HN 0.744 nan 8.230 nan 0.000 0.421 74 T N 6.096 120.434 114.554 -0.361 0.000 2.848 74 T HA 0.647 5.031 4.350 0.057 0.000 0.285 74 T C -0.605 173.895 174.700 -0.333 0.000 0.995 74 T CA -0.148 61.777 62.100 -0.292 0.000 0.970 74 T CB 1.058 69.808 68.868 -0.197 0.000 0.976 74 T HN 0.430 nan 8.240 nan 0.000 0.441 75 I N 2.661 122.996 120.570 -0.392 0.000 2.410 75 I HA 0.230 4.434 4.170 0.057 0.000 0.286 75 I C 1.365 177.265 176.117 -0.361 0.000 1.009 75 I CA -0.641 60.341 61.300 -0.530 0.000 1.111 75 I CB 2.009 39.604 38.000 -0.675 0.000 1.262 75 I HN 0.742 nan 8.210 nan 0.000 0.443 76 S N 2.515 118.031 115.700 -0.307 0.000 2.436 76 S HA -0.038 4.466 4.470 0.057 0.000 0.228 76 S C 0.946 175.439 174.600 -0.180 0.000 1.014 76 S CA 0.342 58.419 58.200 -0.204 0.000 0.950 76 S CB 0.100 63.206 63.200 -0.157 0.000 0.784 76 S HN 0.597 nan 8.310 nan 0.000 0.504 77 S N 1.878 117.449 115.700 -0.214 0.000 2.356 77 S HA 0.387 4.891 4.470 0.057 0.000 0.171 77 S C -0.554 173.938 174.600 -0.180 0.000 1.399 77 S CA -0.819 57.287 58.200 -0.156 0.000 1.225 77 S CB -0.194 62.941 63.200 -0.108 0.000 1.271 77 S HN 0.259 nan 8.310 nan 0.000 0.427 78 L N 4.454 125.555 121.223 -0.202 0.000 2.700 78 L HA 0.123 4.497 4.340 0.057 0.000 0.276 78 L C 0.732 177.537 176.870 -0.109 0.000 1.200 78 L CA 1.197 55.874 54.840 -0.273 0.000 0.951 78 L CB -0.486 41.361 42.059 -0.353 0.000 1.226 78 L HN 0.700 nan 8.230 nan 0.000 0.489 79 Q N 1.972 121.708 119.800 -0.106 0.000 2.241 79 Q HA 0.334 4.708 4.340 0.057 0.000 0.262 79 Q C 1.224 177.322 176.000 0.163 0.000 1.014 79 Q CA -0.537 55.294 55.803 0.046 0.000 0.885 79 Q CB 1.293 30.051 28.738 0.033 0.000 1.311 79 Q HN 0.524 nan 8.270 nan 0.000 0.461 80 S N 1.031 116.876 115.700 0.242 0.000 2.387 80 S HA -0.221 4.283 4.470 0.057 0.000 0.230 80 S C 1.324 176.104 174.600 0.300 0.000 1.035 80 S CA 1.920 60.320 58.200 0.332 0.000 1.014 80 S CB -0.076 63.222 63.200 0.163 0.000 0.836 80 S HN 0.685 nan 8.310 nan 0.000 0.466 81 E N 1.061 121.368 120.200 0.177 0.000 2.418 81 E HA -0.140 4.244 4.350 0.057 0.000 0.197 81 E C 0.174 176.871 176.600 0.162 0.000 1.026 81 E CA 1.059 57.548 56.400 0.148 0.000 0.862 81 E CB -0.262 29.509 29.700 0.118 0.000 0.799 81 E HN 0.394 nan 8.360 nan 0.000 0.518 82 D N 0.232 120.700 120.400 0.114 0.000 2.350 82 D HA 0.086 4.760 4.640 0.057 0.000 0.213 82 D C -0.536 175.768 176.300 0.007 0.000 1.031 82 D CA 0.141 54.203 54.000 0.103 0.000 0.861 82 D CB -0.161 40.586 40.800 -0.088 0.000 0.926 82 D HN 0.135 nan 8.370 nan 0.000 0.520 83 F N 1.148 121.207 119.950 0.181 0.000 2.405 83 F HA 0.513 5.072 4.527 0.053 0.000 0.358 83 F C 0.859 176.737 175.800 0.130 0.000 1.151 83 F CA -0.364 57.735 58.000 0.165 0.000 1.161 83 F CB 0.568 39.627 39.000 0.097 0.000 1.245 83 F HN -0.149 nan 8.300 nan 0.000 0.545 84 A N 1.901 124.876 122.820 0.259 0.000 2.806 84 A HA 0.802 5.156 4.320 0.057 0.000 0.310 84 A C -1.616 175.979 177.584 0.018 0.000 1.169 84 A CA -0.688 51.391 52.037 0.071 0.000 0.621 84 A CB 0.635 19.577 19.000 -0.097 0.000 1.412 84 A HN 0.147 nan 8.150 nan 0.000 0.576 85 V N 0.451 120.277 119.914 -0.147 0.000 2.483 85 V HA 0.547 4.701 4.120 0.057 0.000 0.295 85 V C -1.347 174.498 176.094 -0.415 0.000 1.035 85 V CA -0.178 62.019 62.300 -0.172 0.000 0.896 85 V CB 0.927 32.652 31.823 -0.164 0.000 0.986 85 V HN 0.635 nan 8.190 nan 0.000 0.447 86 Y N 3.372 123.577 120.300 -0.158 0.000 2.393 86 Y HA 0.668 5.254 4.550 0.060 0.000 0.341 86 Y C -0.615 175.231 175.900 -0.091 0.000 0.988 86 Y CA -0.601 57.507 58.100 0.014 0.000 1.078 86 Y CB 1.750 40.312 38.460 0.169 0.000 1.203 86 Y HN 0.519 nan 8.280 nan 0.000 0.453 87 Y N 1.625 122.207 120.300 0.470 0.000 2.446 87 Y HA 0.571 5.148 4.550 0.046 0.000 0.345 87 Y C 0.055 176.202 175.900 0.412 0.000 0.984 87 Y CA -1.472 56.859 58.100 0.386 0.000 1.058 87 Y CB 1.487 40.092 38.460 0.242 0.000 1.220 87 Y HN 0.751 nan 8.280 nan 0.000 0.455 88 c N 1.651 120.416 118.600 0.275 0.000 2.399 88 c HA 0.870 5.474 4.570 0.057 0.000 0.348 88 c C -0.687 173.414 174.090 0.017 0.000 1.183 88 c CA -0.664 55.526 56.329 -0.231 0.000 2.023 88 c CB 1.332 43.296 42.510 -0.911 0.000 2.361 88 c HN 0.910 nan 8.230 nan 0.000 0.521 89 Q N 1.396 121.119 119.800 -0.127 0.000 2.340 89 Q HA 0.548 4.922 4.340 0.057 0.000 0.276 89 Q C -1.681 174.146 176.000 -0.288 0.000 1.048 89 Q CA -0.141 55.536 55.803 -0.210 0.000 0.832 89 Q CB 2.295 30.888 28.738 -0.242 0.000 1.373 89 Q HN 0.952 nan 8.270 nan 0.000 0.409 90 Q N 1.824 121.422 119.800 -0.336 0.000 2.309 90 Q HA 0.458 4.832 4.340 0.057 0.000 0.264 90 Q C -1.377 174.368 176.000 -0.424 0.000 1.008 90 Q CA -0.482 55.065 55.803 -0.427 0.000 0.853 90 Q CB 1.061 29.603 28.738 -0.327 0.000 1.314 90 Q HN 0.666 nan 8.270 nan 0.000 0.448 91 Y N 0.352 120.325 120.300 -0.543 0.000 2.720 91 Y HA 0.488 5.071 4.550 0.056 0.000 0.264 91 Y C -0.126 175.504 175.900 -0.450 0.000 0.989 91 Y CA -0.803 56.642 58.100 -1.091 0.000 1.100 91 Y CB -0.168 37.517 38.460 -1.292 0.000 1.196 91 Y HN 0.788 nan 8.280 nan 0.000 0.631 92 N N 1.435 119.983 118.700 -0.252 0.000 2.415 92 N HA -0.075 4.699 4.740 0.057 0.000 0.174 92 N C -0.255 175.343 175.510 0.147 0.000 1.048 92 N CA 0.341 53.349 53.050 -0.069 0.000 0.895 92 N CB 0.269 38.669 38.487 -0.145 0.000 1.036 92 N HN 0.612 nan 8.380 nan 0.000 0.449 93 N N 0.118 118.951 118.700 0.222 0.000 2.467 93 N HA -0.044 4.730 4.740 0.057 0.000 0.262 93 N C -0.832 174.939 175.510 0.435 0.000 1.234 93 N CA -0.069 53.136 53.050 0.258 0.000 0.952 93 N CB 0.251 38.834 38.487 0.161 0.000 1.158 93 N HN 0.188 nan 8.380 nan 0.000 0.463 94 W N 1.739 123.092 121.300 0.087 0.000 2.113 94 W HA 0.240 4.934 4.660 0.056 0.000 0.290 94 W C -0.981 175.551 176.519 0.023 0.000 1.033 94 W CA -0.334 57.046 57.345 0.057 0.000 1.156 94 W CB 0.056 29.557 29.460 0.069 0.000 1.109 94 W HN 0.652 nan 8.180 nan 0.000 0.290 95 R N 3.399 123.699 120.500 -0.333 0.000 2.218 95 R HA -0.117 4.257 4.340 0.057 0.000 0.285 95 R C -1.238 175.089 176.300 0.045 0.000 1.000 95 R CA -0.159 55.841 56.100 -0.166 0.000 0.557 95 R CB -2.237 28.009 30.300 -0.090 0.000 1.688 95 R HN 0.257 nan 8.270 nan 0.000 0.351 96 Y N 1.070 121.327 120.300 -0.071 0.000 2.457 96 Y HA 0.387 4.970 4.550 0.056 0.000 0.341 96 Y C 1.770 177.565 175.900 -0.176 0.000 1.240 96 Y CA -0.068 57.966 58.100 -0.110 0.000 1.437 96 Y CB 0.544 38.941 38.460 -0.106 0.000 1.328 96 Y HN 0.372 nan 8.280 nan 0.000 0.588 97 T N -0.714 113.785 114.554 -0.092 0.000 2.900 97 T HA 0.749 5.133 4.350 0.057 0.000 0.303 97 T C -1.091 173.426 174.700 -0.306 0.000 1.142 97 T CA -0.938 61.078 62.100 -0.141 0.000 1.007 97 T CB 1.351 70.207 68.868 -0.020 0.000 1.156 97 T HN 0.186 nan 8.240 nan 0.000 0.490 98 F N 0.246 120.200 119.950 0.005 0.000 2.497 98 F HA 0.740 5.306 4.527 0.065 0.000 0.331 98 F C 1.268 177.097 175.800 0.048 0.000 1.060 98 F CA -0.493 57.511 58.000 0.006 0.000 0.989 98 F CB 1.471 40.432 39.000 -0.064 0.000 1.245 98 F HN 1.011 nan 8.300 nan 0.000 0.486 99 G N -0.150 108.846 108.800 0.326 0.000 2.537 99 G HA2 0.291 4.285 3.960 0.057 0.000 0.273 99 G HA3 0.291 4.285 3.960 0.057 0.000 0.273 99 G C 0.287 175.393 174.900 0.344 0.000 1.189 99 G CA -0.571 44.680 45.100 0.252 0.000 0.881 99 G HN 0.760 nan 8.290 nan 0.000 0.535 100 Q N 0.017 119.968 119.800 0.252 0.000 2.364 100 Q HA 0.221 4.595 4.340 0.057 0.000 0.207 100 Q C 1.011 177.201 176.000 0.317 0.000 0.970 100 Q CA 0.588 56.541 55.803 0.251 0.000 0.888 100 Q CB -0.149 28.684 28.738 0.159 0.000 0.951 100 Q HN 1.355 nan 8.270 nan 0.000 0.469 101 G N -0.059 108.885 108.800 0.241 0.000 2.650 101 G HA2 -0.110 3.884 3.960 0.057 0.000 0.686 101 G HA3 -0.110 3.884 3.960 0.057 0.000 0.686 101 G C -0.889 174.009 174.900 -0.003 0.000 1.205 101 G CA -0.393 44.661 45.100 -0.077 0.000 0.781 101 G HN 0.069 nan 8.290 nan 0.000 0.648 102 T N 1.292 115.836 114.554 -0.017 0.000 2.906 102 T HA 0.517 4.901 4.350 0.057 0.000 0.302 102 T C 0.383 175.147 174.700 0.106 0.000 1.002 102 T CA -0.582 61.571 62.100 0.088 0.000 0.988 102 T CB 1.091 70.051 68.868 0.152 0.000 0.972 102 T HN 0.743 nan 8.240 nan 0.000 0.447 103 R N 3.446 124.005 120.500 0.099 0.000 2.267 103 R HA 0.456 4.830 4.340 0.057 0.000 0.319 103 R C -0.832 175.586 176.300 0.196 0.000 1.067 103 R CA -0.648 55.533 56.100 0.136 0.000 0.936 103 R CB 0.260 30.628 30.300 0.114 0.000 1.006 103 R HN 0.339 nan 8.270 nan 0.000 0.452 104 L N 4.369 125.756 121.223 0.273 0.000 2.257 104 L HA 0.320 4.694 4.340 0.057 0.000 0.290 104 L C -0.405 176.722 176.870 0.429 0.000 1.044 104 L CA 0.279 55.306 54.840 0.313 0.000 0.810 104 L CB 1.169 43.415 42.059 0.311 0.000 1.193 104 L HN 0.697 nan 8.230 nan 0.000 0.425 105 E N 5.143 125.584 120.200 0.403 0.000 2.277 105 E HA 0.371 4.755 4.350 0.057 0.000 0.266 105 E C -0.973 175.759 176.600 0.220 0.000 0.901 105 E CA -0.817 55.787 56.400 0.340 0.000 0.782 105 E CB 1.674 31.564 29.700 0.315 0.000 1.228 105 E HN 0.537 nan 8.360 nan 0.000 0.424 106 I N 2.836 123.291 120.570 -0.192 0.000 2.556 106 I HA 0.103 4.307 4.170 0.057 0.000 0.284 106 I C 0.741 176.768 176.117 -0.150 0.000 1.114 106 I CA 0.067 61.100 61.300 -0.444 0.000 1.418 106 I CB 0.429 37.983 38.000 -0.743 0.000 1.394 106 I HN 0.258 nan 8.210 nan 0.000 0.552 107 K N 7.669 128.011 120.400 -0.097 0.000 2.227 107 K HA 0.434 4.788 4.320 0.057 0.000 0.280 107 K C -0.391 176.036 176.600 -0.289 0.000 1.041 107 K CA -0.491 55.740 56.287 -0.094 0.000 0.905 107 K CB 0.828 33.350 32.500 0.037 0.000 1.068 107 K HN 0.694 nan 8.250 nan 0.000 0.470 108 R N 0.367 120.520 120.500 -0.578 0.000 2.906 108 R HA 0.401 4.775 4.340 0.057 0.000 0.258 108 R C -0.863 175.231 176.300 -0.343 0.000 1.156 108 R CA -1.012 54.803 56.100 -0.476 0.000 0.996 108 R CB 0.306 30.263 30.300 -0.571 0.000 1.259 108 R HN 0.487 nan 8.270 nan 0.000 0.462 109 T N -1.046 113.405 114.554 -0.172 0.000 2.904 109 T HA 0.333 4.717 4.350 0.057 0.000 0.290 109 T C 0.522 175.284 174.700 0.103 0.000 1.018 109 T CA -0.841 61.252 62.100 -0.011 0.000 1.075 109 T CB 1.188 70.058 68.868 0.004 0.000 0.986 109 T HN 0.303 nan 8.240 nan 0.000 0.523 110 V N 1.989 122.029 119.914 0.210 0.000 2.617 110 V HA 0.407 4.561 4.120 0.057 0.000 0.304 110 V C 0.750 176.991 176.094 0.245 0.000 1.040 110 V CA 0.246 62.733 62.300 0.312 0.000 1.149 110 V CB -0.310 31.656 31.823 0.239 0.000 0.914 110 V HN 1.225 nan 8.190 nan 0.000 0.487 111 A N 4.993 127.994 122.820 0.302 0.000 2.343 111 A HA 0.852 5.206 4.320 0.057 0.000 0.308 111 A C 0.003 177.673 177.584 0.143 0.000 1.092 111 A CA -0.233 51.916 52.037 0.187 0.000 0.751 111 A CB 1.386 20.477 19.000 0.152 0.000 1.203 111 A HN 1.264 nan 8.150 nan 0.000 0.452 112 A N 3.931 126.800 122.820 0.081 0.000 2.371 112 A HA 0.749 5.103 4.320 0.057 0.000 0.257 112 A C -2.243 175.313 177.584 -0.048 0.000 1.089 112 A CA -1.275 50.753 52.037 -0.015 0.000 0.794 112 A CB -0.131 18.887 19.000 0.031 0.000 1.029 112 A HN 0.629 nan 8.150 nan 0.000 0.488 113 P HA 0.325 nan 4.420 nan 0.000 0.282 113 P C -0.654 176.621 177.300 -0.042 0.000 1.259 113 P CA -0.378 62.714 63.100 -0.013 0.000 0.826 113 P CB 1.375 33.013 31.700 -0.104 0.000 1.064 114 S N 0.240 115.949 115.700 0.016 0.000 2.525 114 S HA 0.405 4.909 4.470 0.057 0.000 0.278 114 S C 0.128 174.622 174.600 -0.177 0.000 1.234 114 S CA -0.551 57.586 58.200 -0.105 0.000 1.058 114 S CB 0.698 63.924 63.200 0.044 0.000 0.983 114 S HN 0.212 nan 8.310 nan 0.000 0.495 115 V N 3.656 123.309 119.914 -0.436 0.000 2.667 115 V HA 0.677 4.832 4.120 0.057 0.000 0.308 115 V C -0.963 174.705 176.094 -0.709 0.000 1.048 115 V CA -0.596 61.492 62.300 -0.354 0.000 0.928 115 V CB 1.139 32.807 31.823 -0.259 0.000 1.004 115 V HN 0.809 nan 8.190 nan 0.000 0.444 116 F N 2.985 122.867 119.950 -0.113 0.000 2.619 116 F HA 0.657 5.216 4.527 0.054 0.000 0.308 116 F C -0.417 175.197 175.800 -0.309 0.000 1.097 116 F CA -0.500 57.353 58.000 -0.245 0.000 0.953 116 F CB 1.970 40.776 39.000 -0.323 0.000 1.287 116 F HN 0.287 nan 8.300 nan 0.000 0.446 117 I N 2.190 122.636 120.570 -0.207 0.000 2.545 117 I HA 0.565 4.769 4.170 0.057 0.000 0.292 117 I C -1.750 174.194 176.117 -0.289 0.000 1.040 117 I CA -0.725 60.526 61.300 -0.083 0.000 1.068 117 I CB 1.580 39.672 38.000 0.153 0.000 1.251 117 I HN 0.444 nan 8.210 nan 0.000 0.424 118 F N 7.970 128.040 119.950 0.200 0.000 2.477 118 F HA 0.537 5.098 4.527 0.055 0.000 0.335 118 F C -2.174 173.601 175.800 -0.042 0.000 1.130 118 F CA -2.080 55.945 58.000 0.043 0.000 0.948 118 F CB 1.410 40.433 39.000 0.039 0.000 1.154 118 F HN 0.223 nan 8.300 nan 0.000 0.439 119 P HA 0.252 nan 4.420 nan 0.000 0.278 119 P C -2.668 174.532 177.300 -0.167 0.000 1.266 119 P CA -1.623 61.234 63.100 -0.404 0.000 0.807 119 P CB 0.464 31.522 31.700 -1.069 0.000 1.094 120 P HA 0.013 nan 4.420 nan 0.000 0.270 120 P C 0.213 177.431 177.300 -0.137 0.000 1.223 120 P CA 0.172 63.142 63.100 -0.217 0.000 0.785 120 P CB 0.259 31.714 31.700 -0.407 0.000 0.923 121 S N 0.227 115.865 115.700 -0.103 0.000 2.645 121 S HA 0.155 4.659 4.470 0.057 0.000 0.266 121 S C 0.870 175.441 174.600 -0.049 0.000 1.258 121 S CA -0.453 57.707 58.200 -0.066 0.000 0.990 121 S CB 0.491 63.654 63.200 -0.062 0.000 0.967 121 S HN 0.348 nan 8.310 nan 0.000 0.556 122 D N 0.502 120.887 120.400 -0.026 0.000 2.144 122 D HA -0.090 4.585 4.640 0.057 0.000 0.200 122 D C 1.715 178.006 176.300 -0.015 0.000 0.978 122 D CA 1.152 55.147 54.000 -0.008 0.000 0.833 122 D CB -0.260 40.540 40.800 0.001 0.000 0.961 122 D HN 0.808 nan 8.370 nan 0.000 0.470 123 E N 0.613 120.799 120.200 -0.024 0.000 2.085 123 E HA -0.223 4.161 4.350 0.057 0.000 0.194 123 E C 2.014 178.595 176.600 -0.031 0.000 0.994 123 E CA 0.904 57.289 56.400 -0.025 0.000 0.801 123 E CB 0.074 29.756 29.700 -0.030 0.000 0.743 123 E HN 0.261 nan 8.360 nan 0.000 0.453 124 Q N -0.142 119.630 119.800 -0.046 0.000 2.119 124 Q HA -0.160 4.214 4.340 0.057 0.000 0.201 124 Q C 2.103 178.073 176.000 -0.049 0.000 0.972 124 Q CA 0.730 56.499 55.803 -0.057 0.000 0.847 124 Q CB 0.116 28.803 28.738 -0.084 0.000 0.903 124 Q HN 0.214 nan 8.270 nan 0.000 0.433 125 L N 1.184 122.383 121.223 -0.041 0.000 2.093 125 L HA -0.136 4.238 4.340 0.057 0.000 0.208 125 L C 2.032 178.905 176.870 0.005 0.000 1.085 125 L CA 1.715 56.549 54.840 -0.010 0.000 0.755 125 L CB -0.630 41.445 42.059 0.027 0.000 0.904 125 L HN 0.162 nan 8.230 nan 0.000 0.435 126 K N -0.962 119.438 120.400 0.000 0.000 2.211 126 K HA -0.112 4.243 4.320 0.057 0.000 0.204 126 K C 2.060 178.660 176.600 -0.000 0.000 1.047 126 K CA 1.396 57.685 56.287 0.003 0.000 0.935 126 K CB -0.119 32.380 32.500 -0.001 0.000 0.728 126 K HN 0.263 nan 8.250 nan 0.000 0.452 127 S N -0.576 115.119 115.700 -0.009 0.000 2.406 127 S HA -0.021 4.483 4.470 0.057 0.000 0.228 127 S C 1.510 176.106 174.600 -0.006 0.000 1.020 127 S CA 1.093 59.287 58.200 -0.011 0.000 0.965 127 S CB 0.215 63.403 63.200 -0.021 0.000 0.798 127 S HN 0.614 nan 8.310 nan 0.000 0.488 128 G N 0.959 109.757 108.800 -0.003 0.000 2.205 128 G HA2 -0.147 3.848 3.960 0.057 0.000 0.180 128 G HA3 -0.147 3.848 3.960 0.057 0.000 0.180 128 G C 0.176 175.077 174.900 0.001 0.000 1.004 128 G CA 0.010 45.114 45.100 0.006 0.000 0.670 128 G HN 0.831 nan 8.290 nan 0.000 0.496 129 T N -2.169 112.373 114.554 -0.020 0.000 2.901 129 T HA 0.926 5.310 4.350 0.057 0.000 0.293 129 T C -0.491 174.155 174.700 -0.090 0.000 1.084 129 T CA 0.098 62.175 62.100 -0.039 0.000 1.008 129 T CB 2.431 71.273 68.868 -0.044 0.000 1.170 129 T HN 1.833 nan 8.240 nan 0.000 0.509 130 A N 0.991 123.730 122.820 -0.135 0.000 2.381 130 A HA 0.726 5.080 4.320 0.057 0.000 0.299 130 A C -0.465 176.963 177.584 -0.261 0.000 1.049 130 A CA -0.799 51.065 52.037 -0.290 0.000 0.715 130 A CB 1.500 20.195 19.000 -0.508 0.000 1.222 130 A HN 0.774 nan 8.150 nan 0.000 0.428 131 S N 1.260 116.813 115.700 -0.245 0.000 2.566 131 S HA 0.503 5.007 4.470 0.057 0.000 0.324 131 S C -0.401 174.119 174.600 -0.135 0.000 1.081 131 S CA -0.453 57.646 58.200 -0.168 0.000 1.105 131 S CB 1.251 64.390 63.200 -0.102 0.000 0.981 131 S HN 0.637 nan 8.310 nan 0.000 0.464 132 V N 4.314 124.159 119.914 -0.115 0.000 2.383 132 V HA 0.428 4.582 4.120 0.057 0.000 0.275 132 V C -0.022 176.235 176.094 0.271 0.000 1.036 132 V CA -0.611 61.749 62.300 0.100 0.000 0.889 132 V CB 1.157 33.065 31.823 0.143 0.000 0.985 132 V HN 0.635 nan 8.190 nan 0.000 0.459 133 V N 3.996 124.163 119.914 0.421 0.000 2.547 133 V HA 0.460 4.615 4.120 0.057 0.000 0.299 133 V C -0.094 176.364 176.094 0.607 0.000 1.040 133 V CA -0.499 62.096 62.300 0.492 0.000 0.913 133 V CB 1.827 33.861 31.823 0.351 0.000 0.992 133 V HN 0.992 nan 8.190 nan 0.000 0.449 134 c N 6.645 125.559 118.600 0.523 0.000 2.396 134 c HA 0.667 5.271 4.570 0.057 0.000 0.321 134 c C -0.710 173.535 174.090 0.257 0.000 1.233 134 c CA -0.574 55.914 56.329 0.265 0.000 1.440 134 c CB 0.453 42.915 42.510 -0.079 0.000 2.110 134 c HN 0.915 nan 8.230 nan 0.000 0.473 135 L N 6.445 127.830 121.223 0.270 0.000 2.322 135 L HA 0.694 5.069 4.340 0.057 0.000 0.281 135 L C -1.594 175.429 176.870 0.254 0.000 1.014 135 L CA -0.457 54.568 54.840 0.309 0.000 0.815 135 L CB 1.637 43.961 42.059 0.441 0.000 1.247 135 L HN 0.630 nan 8.230 nan 0.000 0.421 136 L N 4.973 126.340 121.223 0.239 0.000 2.301 136 L HA 0.397 4.771 4.340 0.057 0.000 0.278 136 L C -0.193 176.920 176.870 0.405 0.000 1.022 136 L CA -0.101 54.867 54.840 0.214 0.000 0.854 136 L CB 0.977 43.047 42.059 0.018 0.000 1.226 136 L HN 0.559 nan 8.230 nan 0.000 0.429 137 N N 2.342 121.256 118.700 0.356 0.000 2.444 137 N HA 0.260 5.034 4.740 0.057 0.000 0.271 137 N C -0.468 175.203 175.510 0.268 0.000 1.069 137 N CA -0.213 53.024 53.050 0.312 0.000 0.965 137 N CB 0.343 39.031 38.487 0.335 0.000 1.092 137 N HN 0.436 nan 8.380 nan 0.000 0.476 138 N N 1.646 120.433 118.700 0.145 0.000 2.607 138 N HA -0.234 4.540 4.740 0.057 0.000 0.285 138 N C -1.473 174.086 175.510 0.082 0.000 1.151 138 N CA 0.975 54.043 53.050 0.030 0.000 0.749 138 N CB -1.258 37.252 38.487 0.038 0.000 0.923 138 N HN 0.438 nan 8.380 nan 0.000 0.552 139 F N -1.257 118.725 119.950 0.054 0.000 2.618 139 F HA 0.873 5.433 4.527 0.054 0.000 0.332 139 F C -0.454 175.471 175.800 0.208 0.000 1.061 139 F CA -1.495 56.496 58.000 -0.014 0.000 0.974 139 F CB 1.464 40.279 39.000 -0.309 0.000 1.310 139 F HN 0.084 nan 8.300 nan 0.000 0.491 140 Y N 1.682 122.185 120.300 0.340 0.000 2.424 140 Y HA 0.454 5.037 4.550 0.055 0.000 0.323 140 Y C -3.020 173.160 175.900 0.467 0.000 1.174 140 Y CA -2.255 56.071 58.100 0.377 0.000 1.060 140 Y CB 2.244 40.816 38.460 0.186 0.000 1.314 140 Y HN 0.547 nan 8.280 nan 0.000 0.439 141 P HA 0.138 nan 4.420 nan 0.000 0.275 141 P C 0.160 177.392 177.300 -0.113 0.000 1.266 141 P CA -0.132 62.494 63.100 -0.789 0.000 0.793 141 P CB 1.041 32.419 31.700 -0.536 0.000 1.074 142 R N -0.103 120.176 120.500 -0.369 0.000 2.303 142 R HA -0.113 4.261 4.340 0.057 0.000 0.225 142 R C -0.094 176.216 176.300 0.016 0.000 1.114 142 R CA 0.971 56.859 56.100 -0.355 0.000 1.007 142 R CB -0.112 29.579 30.300 -1.014 0.000 0.861 142 R HN 0.466 nan 8.270 nan 0.000 0.471 143 E N 0.108 120.291 120.200 -0.028 0.000 2.259 143 E HA 0.411 4.795 4.350 0.057 0.000 0.281 143 E C -0.939 175.647 176.600 -0.024 0.000 1.037 143 E CA 0.082 56.459 56.400 -0.040 0.000 0.854 143 E CB 1.770 31.411 29.700 -0.098 0.000 1.051 143 E HN 0.359 nan 8.360 nan 0.000 0.409 144 A N 3.183 125.975 122.820 -0.047 0.000 2.609 144 A HA 0.701 5.055 4.320 0.057 0.000 0.291 144 A C -1.322 176.206 177.584 -0.094 0.000 1.096 144 A CA -0.858 51.117 52.037 -0.103 0.000 0.684 144 A CB 1.616 20.444 19.000 -0.286 0.000 1.282 144 A HN 0.420 nan 8.150 nan 0.000 0.412 145 K N 1.053 121.392 120.400 -0.102 0.000 2.507 145 K HA 0.629 4.983 4.320 0.057 0.000 0.252 145 K C -1.847 174.694 176.600 -0.098 0.000 0.943 145 K CA -0.404 55.838 56.287 -0.076 0.000 0.808 145 K CB 1.852 34.313 32.500 -0.064 0.000 1.142 145 K HN 0.486 nan 8.250 nan 0.000 0.426 146 V N 3.821 123.687 119.914 -0.081 0.000 2.370 146 V HA 0.261 4.415 4.120 0.057 0.000 0.283 146 V C -0.553 175.472 176.094 -0.115 0.000 1.023 146 V CA -0.703 61.514 62.300 -0.138 0.000 0.857 146 V CB 1.316 33.059 31.823 -0.134 0.000 0.985 146 V HN 0.709 nan 8.190 nan 0.000 0.443 147 Q N 3.813 123.508 119.800 -0.175 0.000 2.333 147 Q HA 0.421 4.795 4.340 0.057 0.000 0.265 147 Q C -1.503 174.408 176.000 -0.147 0.000 0.989 147 Q CA -0.260 55.488 55.803 -0.092 0.000 0.842 147 Q CB 1.193 29.890 28.738 -0.068 0.000 1.262 147 Q HN 0.651 nan 8.270 nan 0.000 0.451 148 W N 3.462 124.756 121.300 -0.009 0.000 2.417 148 W HA 0.523 5.213 4.660 0.049 0.000 0.317 148 W C 0.035 176.532 176.519 -0.037 0.000 1.121 148 W CA -0.487 56.854 57.345 -0.008 0.000 1.208 148 W CB 1.295 30.762 29.460 0.013 0.000 1.253 148 W HN 0.304 nan 8.180 nan 0.000 0.533 149 K N 2.336 122.868 120.400 0.219 0.000 2.471 149 K HA 0.512 4.866 4.320 0.057 0.000 0.252 149 K C -1.542 175.040 176.600 -0.030 0.000 0.938 149 K CA -0.836 55.487 56.287 0.060 0.000 0.796 149 K CB 2.253 34.749 32.500 -0.008 0.000 1.161 149 K HN 0.161 nan 8.250 nan 0.000 0.425 150 V N 3.947 123.783 119.914 -0.131 0.000 2.326 150 V HA 0.132 4.286 4.120 0.057 0.000 0.281 150 V C -0.386 175.565 176.094 -0.238 0.000 1.015 150 V CA -0.580 61.508 62.300 -0.355 0.000 0.823 150 V CB 1.146 32.689 31.823 -0.468 0.000 1.009 150 V HN 0.905 nan 8.190 nan 0.000 0.436 151 D N 4.363 124.622 120.400 -0.236 0.000 2.699 151 D HA -0.194 4.480 4.640 0.057 0.000 0.239 151 D C 0.891 177.146 176.300 -0.074 0.000 1.136 151 D CA 0.967 54.897 54.000 -0.117 0.000 0.668 151 D CB -0.802 39.975 40.800 -0.037 0.000 1.060 151 D HN 0.868 nan 8.370 nan 0.000 0.429 152 N N -2.615 116.037 118.700 -0.080 0.000 2.753 152 N HA -0.240 4.534 4.740 0.057 0.000 0.251 152 N C -0.012 175.475 175.510 -0.038 0.000 1.097 152 N CA 1.358 54.378 53.050 -0.051 0.000 0.786 152 N CB -0.968 37.494 38.487 -0.040 0.000 1.137 152 N HN 0.566 nan 8.380 nan 0.000 0.566 153 A N 1.008 123.802 122.820 -0.044 0.000 2.249 153 A HA 0.529 4.883 4.320 0.057 0.000 0.314 153 A C 0.623 178.196 177.584 -0.018 0.000 1.290 153 A CA -0.500 51.520 52.037 -0.028 0.000 0.893 153 A CB 0.694 19.678 19.000 -0.027 0.000 1.165 153 A HN 0.176 nan 8.150 nan 0.000 0.530 154 L N 2.806 124.027 121.223 -0.003 0.000 2.540 154 L HA 0.068 4.442 4.340 0.057 0.000 0.276 154 L C 0.374 177.259 176.870 0.024 0.000 1.212 154 L CA 0.735 55.585 54.840 0.016 0.000 0.893 154 L CB -0.069 41.998 42.059 0.013 0.000 1.138 154 L HN 0.694 nan 8.230 nan 0.000 0.491 155 Q N 2.373 122.208 119.800 0.058 0.000 2.215 155 Q HA 0.678 5.052 4.340 0.057 0.000 0.256 155 Q C -0.270 175.768 176.000 0.063 0.000 0.972 155 Q CA -0.480 55.354 55.803 0.050 0.000 0.889 155 Q CB 2.362 31.141 28.738 0.068 0.000 1.281 155 Q HN 0.729 nan 8.270 nan 0.000 0.456 156 S N -2.438 113.282 115.700 0.033 0.000 2.578 156 S HA 0.545 5.049 4.470 0.057 0.000 0.285 156 S C 0.247 174.855 174.600 0.013 0.000 1.126 156 S CA 0.058 58.279 58.200 0.035 0.000 0.878 156 S CB 1.105 64.325 63.200 0.033 0.000 1.091 156 S HN 1.046 nan 8.310 nan 0.000 0.450 157 G N 2.410 111.219 108.800 0.015 0.000 2.179 157 G HA2 -0.279 3.715 3.960 0.057 0.000 0.260 157 G HA3 -0.279 3.715 3.960 0.057 0.000 0.260 157 G C 0.176 175.067 174.900 -0.015 0.000 0.977 157 G CA 0.563 45.666 45.100 0.004 0.000 0.641 157 G HN 1.760 nan 8.290 nan 0.000 0.533 158 N N -0.081 118.597 118.700 -0.036 0.000 2.299 158 N HA 0.352 5.126 4.740 0.057 0.000 0.246 158 N C 0.230 175.663 175.510 -0.129 0.000 1.254 158 N CA 0.681 53.686 53.050 -0.074 0.000 0.879 158 N CB 0.233 38.667 38.487 -0.088 0.000 1.214 158 N HN 0.948 nan 8.380 nan 0.000 0.510 159 S N -0.339 115.308 115.700 -0.089 0.000 2.632 159 S HA 0.693 5.197 4.470 0.057 0.000 0.289 159 S C -1.101 173.505 174.600 0.010 0.000 1.115 159 S CA -0.728 57.414 58.200 -0.097 0.000 0.889 159 S CB 2.102 65.245 63.200 -0.096 0.000 1.116 159 S HN 0.214 nan 8.310 nan 0.000 0.486 160 Q N 0.405 120.232 119.800 0.044 0.000 2.331 160 Q HA 0.610 4.984 4.340 0.057 0.000 0.272 160 Q C -1.465 174.602 176.000 0.111 0.000 1.062 160 Q CA -0.721 55.121 55.803 0.065 0.000 0.806 160 Q CB 2.417 31.177 28.738 0.037 0.000 1.312 160 Q HN 0.751 nan 8.270 nan 0.000 0.431 161 E N 0.753 121.017 120.200 0.106 0.000 2.221 161 E HA 0.613 4.997 4.350 0.057 0.000 0.268 161 E C -1.305 175.356 176.600 0.101 0.000 0.933 161 E CA -0.630 55.843 56.400 0.122 0.000 0.809 161 E CB 2.153 31.924 29.700 0.118 0.000 1.190 161 E HN 0.438 nan 8.360 nan 0.000 0.406 162 S N 1.574 117.342 115.700 0.114 0.000 2.619 162 S HA 0.461 4.965 4.470 0.057 0.000 0.280 162 S C -1.450 173.225 174.600 0.124 0.000 1.150 162 S CA -0.644 57.617 58.200 0.101 0.000 0.978 162 S CB 0.981 64.234 63.200 0.088 0.000 1.041 162 S HN 0.222 nan 8.310 nan 0.000 0.485 163 V N 4.043 124.028 119.914 0.117 0.000 2.628 163 V HA 0.635 4.789 4.120 0.057 0.000 0.306 163 V C 0.868 177.042 176.094 0.133 0.000 1.045 163 V CA -0.727 61.659 62.300 0.143 0.000 0.905 163 V CB 1.828 33.727 31.823 0.126 0.000 0.997 163 V HN 0.995 nan 8.190 nan 0.000 0.436 164 T N 0.554 115.196 114.554 0.147 0.000 2.788 164 T HA 0.434 4.818 4.350 0.057 0.000 0.280 164 T C 0.007 174.807 174.700 0.167 0.000 0.984 164 T CA -0.676 61.495 62.100 0.118 0.000 0.972 164 T CB 0.966 69.876 68.868 0.070 0.000 1.039 164 T HN 0.591 nan 8.240 nan 0.000 0.530 165 E N 0.383 120.642 120.200 0.098 0.000 2.369 165 E HA 0.120 4.504 4.350 0.057 0.000 0.255 165 E C 0.018 176.592 176.600 -0.043 0.000 1.172 165 E CA -0.403 56.053 56.400 0.093 0.000 0.932 165 E CB 0.486 30.214 29.700 0.047 0.000 1.040 165 E HN 0.691 nan 8.360 nan 0.000 0.454 166 Q N 1.341 121.047 119.800 -0.157 0.000 2.271 166 Q HA -0.040 4.334 4.340 0.057 0.000 0.273 166 Q C -0.690 175.125 176.000 -0.309 0.000 1.051 166 Q CA 0.069 55.553 55.803 -0.533 0.000 0.901 166 Q CB 0.341 28.796 28.738 -0.472 0.000 1.174 166 Q HN 0.305 nan 8.270 nan 0.000 0.385 167 D N 1.275 121.481 120.400 -0.322 0.000 2.531 167 D HA -0.096 4.578 4.640 0.057 0.000 0.239 167 D C 0.707 176.904 176.300 -0.171 0.000 1.144 167 D CA 0.565 54.449 54.000 -0.193 0.000 0.869 167 D CB 0.772 41.466 40.800 -0.176 0.000 1.160 167 D HN 0.559 nan 8.370 nan 0.000 0.484 168 S N 2.676 118.309 115.700 -0.111 0.000 2.607 168 S HA -0.012 4.492 4.470 0.057 0.000 0.224 168 S C 1.124 175.673 174.600 -0.085 0.000 0.969 168 S CA 0.378 58.524 58.200 -0.091 0.000 0.927 168 S CB 0.125 63.296 63.200 -0.048 0.000 0.772 168 S HN 0.503 nan 8.310 nan 0.000 0.533 169 K N 0.676 121.021 120.400 -0.091 0.000 2.387 169 K HA 0.102 4.456 4.320 0.057 0.000 0.197 169 K C 0.540 177.085 176.600 -0.091 0.000 1.127 169 K CA 0.892 57.134 56.287 -0.076 0.000 0.950 169 K CB 0.339 32.806 32.500 -0.055 0.000 1.017 169 K HN 0.481 nan 8.250 nan 0.000 0.519 170 D N -1.215 119.116 120.400 -0.114 0.000 2.520 170 D HA 0.070 4.745 4.640 0.057 0.000 0.223 170 D C -0.253 175.943 176.300 -0.172 0.000 1.186 170 D CA -0.080 53.848 54.000 -0.120 0.000 0.821 170 D CB 0.565 41.314 40.800 -0.086 0.000 1.072 170 D HN -0.146 nan 8.370 nan 0.000 0.518 171 S N -0.442 115.128 115.700 -0.217 0.000 3.521 171 S HA -0.173 4.331 4.470 0.057 0.000 0.328 171 S C 0.577 175.004 174.600 -0.288 0.000 1.165 171 S CA 1.136 59.160 58.200 -0.294 0.000 0.941 171 S CB -2.513 60.487 63.200 -0.333 0.000 0.951 171 S HN 0.870 nan 8.310 nan 0.000 0.539 172 T N -1.746 112.646 114.554 -0.270 0.000 2.922 172 T HA 0.787 5.171 4.350 0.057 0.000 0.281 172 T C -0.451 173.948 174.700 -0.501 0.000 1.005 172 T CA -0.666 61.297 62.100 -0.228 0.000 0.982 172 T CB 1.121 69.918 68.868 -0.118 0.000 1.158 172 T HN 0.163 nan 8.240 nan 0.000 0.566 173 Y N -0.922 119.110 120.300 -0.447 0.000 2.536 173 Y HA 0.653 5.223 4.550 0.033 0.000 0.347 173 Y C 0.243 175.628 175.900 -0.858 0.000 1.000 173 Y CA -0.881 56.852 58.100 -0.611 0.000 1.051 173 Y CB 2.776 40.813 38.460 -0.705 0.000 1.259 173 Y HN 0.735 nan 8.280 nan 0.000 0.468 174 S N 2.552 118.144 115.700 -0.180 0.000 2.542 174 S HA 0.748 5.252 4.470 0.057 0.000 0.293 174 S C -1.602 173.163 174.600 0.275 0.000 1.089 174 S CA -0.747 57.502 58.200 0.083 0.000 0.961 174 S CB 1.587 64.844 63.200 0.094 0.000 1.062 174 S HN 0.583 nan 8.310 nan 0.000 0.483 175 L N 2.327 123.824 121.223 0.457 0.000 2.434 175 L HA 0.815 5.189 4.340 0.057 0.000 0.260 175 L C -0.939 176.083 176.870 0.254 0.000 0.983 175 L CA -0.320 54.727 54.840 0.347 0.000 0.820 175 L CB 2.068 44.376 42.059 0.415 0.000 1.361 175 L HN 0.783 nan 8.230 nan 0.000 0.410 176 S N 1.644 117.467 115.700 0.205 0.000 2.526 176 S HA 0.711 5.215 4.470 0.057 0.000 0.293 176 S C -0.917 173.811 174.600 0.213 0.000 1.092 176 S CA -0.586 57.737 58.200 0.206 0.000 0.980 176 S CB 1.879 65.188 63.200 0.181 0.000 1.048 176 S HN 0.636 nan 8.310 nan 0.000 0.483 177 S N 1.548 117.414 115.700 0.277 0.000 2.605 177 S HA 0.653 5.157 4.470 0.057 0.000 0.308 177 S C -1.030 173.882 174.600 0.520 0.000 1.113 177 S CA -0.417 58.015 58.200 0.387 0.000 1.049 177 S CB 1.047 64.508 63.200 0.435 0.000 1.001 177 S HN 0.808 nan 8.310 nan 0.000 0.480 178 T N 5.311 120.051 114.554 0.310 0.000 2.772 178 T HA 0.400 4.784 4.350 0.057 0.000 0.288 178 T C -0.735 173.879 174.700 -0.142 0.000 0.994 178 T CA -0.352 61.831 62.100 0.139 0.000 0.951 178 T CB 0.860 69.771 68.868 0.072 0.000 0.933 178 T HN 0.532 nan 8.240 nan 0.000 0.447 179 L N 4.662 125.582 121.223 -0.504 0.000 2.261 179 L HA 0.443 4.817 4.340 0.057 0.000 0.289 179 L C 0.006 176.646 176.870 -0.384 0.000 1.059 179 L CA 0.235 54.605 54.840 -0.785 0.000 0.816 179 L CB 0.515 41.633 42.059 -1.568 0.000 1.191 179 L HN 0.559 nan 8.230 nan 0.000 0.431 180 T N 6.538 120.942 114.554 -0.251 0.000 2.767 180 T HA 0.695 5.079 4.350 0.057 0.000 0.284 180 T C -0.305 174.326 174.700 -0.114 0.000 0.973 180 T CA -0.319 61.689 62.100 -0.154 0.000 0.996 180 T CB 0.755 69.562 68.868 -0.102 0.000 0.927 180 T HN 0.429 nan 8.240 nan 0.000 0.456 181 L N 1.598 122.772 121.223 -0.082 0.000 2.479 181 L HA 0.591 4.965 4.340 0.057 0.000 0.255 181 L C 0.241 177.111 176.870 0.001 0.000 1.026 181 L CA -1.308 53.520 54.840 -0.019 0.000 0.842 181 L CB 2.261 44.346 42.059 0.043 0.000 1.444 181 L HN 0.664 nan 8.230 nan 0.000 0.409 182 S N -0.797 114.926 115.700 0.038 0.000 2.601 182 S HA 0.192 4.696 4.470 0.057 0.000 0.271 182 S C 0.712 175.366 174.600 0.090 0.000 1.305 182 S CA -0.602 57.623 58.200 0.043 0.000 1.022 182 S CB 1.663 64.890 63.200 0.045 0.000 0.940 182 S HN 0.766 nan 8.310 nan 0.000 0.525 183 K N 1.248 121.694 120.400 0.076 0.000 2.160 183 K HA -0.187 4.167 4.320 0.057 0.000 0.206 183 K C 2.120 178.818 176.600 0.162 0.000 1.047 183 K CA 1.401 57.766 56.287 0.130 0.000 0.930 183 K CB -0.838 31.713 32.500 0.085 0.000 0.720 183 K HN 0.804 nan 8.250 nan 0.000 0.450 184 A N 1.496 124.383 122.820 0.112 0.000 1.883 184 A HA -0.202 4.152 4.320 0.057 0.000 0.217 184 A C 1.627 179.290 177.584 0.132 0.000 1.186 184 A CA 2.139 54.236 52.037 0.099 0.000 0.624 184 A CB -0.510 18.532 19.000 0.069 0.000 0.822 184 A HN 0.386 nan 8.150 nan 0.000 0.444 185 D N -2.345 118.153 120.400 0.164 0.000 2.194 185 D HA -0.050 4.624 4.640 0.057 0.000 0.204 185 D C 1.617 178.133 176.300 0.360 0.000 0.964 185 D CA 0.986 55.124 54.000 0.231 0.000 0.846 185 D CB -0.353 40.559 40.800 0.188 0.000 0.962 185 D HN 0.562 nan 8.370 nan 0.000 0.490 186 Y N 2.320 122.733 120.300 0.188 0.000 2.181 186 Y HA -0.184 4.401 4.550 0.059 0.000 0.288 186 Y C 1.904 177.969 175.900 0.275 0.000 1.146 186 Y CA 1.835 60.071 58.100 0.226 0.000 1.164 186 Y CB -0.203 38.294 38.460 0.062 0.000 0.982 186 Y HN 0.081 nan 8.280 nan 0.000 0.515 187 E N -0.244 120.003 120.200 0.078 0.000 2.338 187 E HA -0.139 4.245 4.350 0.057 0.000 0.197 187 E C 1.336 177.919 176.600 -0.029 0.000 1.007 187 E CA 1.055 57.429 56.400 -0.042 0.000 0.849 187 E CB -0.351 29.374 29.700 0.041 0.000 0.774 187 E HN 0.431 nan 8.360 nan 0.000 0.506 188 K N 0.335 120.745 120.400 0.017 0.000 2.458 188 K HA 0.130 4.484 4.320 0.057 0.000 0.194 188 K C -0.460 175.902 176.600 -0.397 0.000 1.024 188 K CA 0.127 56.326 56.287 -0.146 0.000 1.108 188 K CB 0.153 32.553 32.500 -0.166 0.000 0.846 188 K HN 0.244 nan 8.250 nan 0.000 0.518 189 H N -1.147 117.908 119.070 -0.026 0.000 2.907 189 H HA 0.263 4.854 4.556 0.058 0.000 0.361 189 H C 0.499 175.801 175.328 -0.043 0.000 1.194 189 H CA -0.762 55.243 56.048 -0.071 0.000 1.152 189 H CB 2.131 31.794 29.762 -0.165 0.000 1.867 189 H HN -0.243 nan 8.280 nan 0.000 0.561 190 K N 0.246 120.658 120.400 0.019 0.000 2.353 190 K HA 0.285 4.639 4.320 0.057 0.000 0.206 190 K C -0.554 176.057 176.600 0.018 0.000 1.191 190 K CA 0.322 56.633 56.287 0.041 0.000 0.897 190 K CB 0.967 33.470 32.500 0.005 0.000 1.283 190 K HN 0.258 nan 8.250 nan 0.000 0.477 191 V N 2.710 122.532 119.914 -0.153 0.000 2.383 191 V HA 0.270 4.424 4.120 0.057 0.000 0.275 191 V C -1.161 174.652 176.094 -0.467 0.000 1.036 191 V CA -0.551 61.629 62.300 -0.201 0.000 0.889 191 V CB 0.695 32.440 31.823 -0.131 0.000 0.985 191 V HN 0.133 nan 8.190 nan 0.000 0.459 192 Y N 3.119 123.163 120.300 -0.426 0.000 2.328 192 Y HA 0.724 5.307 4.550 0.056 0.000 0.333 192 Y C 0.366 176.103 175.900 -0.272 0.000 0.958 192 Y CA -0.398 57.477 58.100 -0.374 0.000 1.167 192 Y CB 1.902 39.950 38.460 -0.687 0.000 1.151 192 Y HN 0.725 nan 8.280 nan 0.000 0.470 193 A N 2.139 124.964 122.820 0.009 0.000 2.386 193 A HA 0.679 5.033 4.320 0.057 0.000 0.311 193 A C -1.447 176.080 177.584 -0.095 0.000 1.068 193 A CA -0.705 51.312 52.037 -0.034 0.000 0.743 193 A CB 1.148 20.108 19.000 -0.068 0.000 1.258 193 A HN 0.822 nan 8.150 nan 0.000 0.429 194 c N 2.085 120.522 118.600 -0.272 0.000 2.293 194 c HA 0.667 5.271 4.570 0.057 0.000 0.323 194 c C -0.223 173.654 174.090 -0.356 0.000 1.240 194 c CA -0.346 55.632 56.329 -0.584 0.000 1.497 194 c CB -0.415 41.628 42.510 -0.778 0.000 2.171 194 c HN 0.908 nan 8.230 nan 0.000 0.465 195 E N 4.539 124.555 120.200 -0.307 0.000 2.134 195 E HA 0.588 4.972 4.350 0.057 0.000 0.278 195 E C -1.125 175.353 176.600 -0.202 0.000 0.959 195 E CA -0.326 55.953 56.400 -0.202 0.000 0.783 195 E CB 1.376 30.994 29.700 -0.136 0.000 1.095 195 E HN 0.642 nan 8.360 nan 0.000 0.399 196 V N 3.720 123.527 119.914 -0.177 0.000 2.483 196 V HA 0.387 4.541 4.120 0.057 0.000 0.295 196 V C 0.028 176.052 176.094 -0.117 0.000 1.035 196 V CA -0.532 61.669 62.300 -0.165 0.000 0.896 196 V CB 1.944 33.656 31.823 -0.185 0.000 0.986 196 V HN 0.722 nan 8.190 nan 0.000 0.447 197 T N 4.222 118.715 114.554 -0.102 0.000 2.861 197 T HA 0.582 4.967 4.350 0.057 0.000 0.287 197 T C -1.086 173.594 174.700 -0.034 0.000 1.003 197 T CA -0.313 61.747 62.100 -0.067 0.000 0.977 197 T CB 0.753 69.579 68.868 -0.070 0.000 0.996 197 T HN 0.829 nan 8.240 nan 0.000 0.448 198 H N 1.535 120.532 119.070 -0.121 0.000 3.042 198 H HA 0.231 4.820 4.556 0.054 0.000 0.346 198 H C 0.263 175.555 175.328 -0.060 0.000 1.294 198 H CA -0.420 55.556 56.048 -0.119 0.000 1.141 198 H CB 1.992 31.653 29.762 -0.168 0.000 1.872 198 H HN 0.643 nan 8.280 nan 0.000 0.541 199 Q N 1.657 121.028 119.800 -0.716 0.000 2.291 199 Q HA -0.036 4.338 4.340 0.057 0.000 0.206 199 Q C 1.202 177.206 176.000 0.007 0.000 0.976 199 Q CA 1.641 57.262 55.803 -0.303 0.000 0.875 199 Q CB -0.085 28.449 28.738 -0.340 0.000 0.927 199 Q HN 0.756 nan 8.270 nan 0.000 0.450 200 G N -0.226 108.786 108.800 0.355 0.000 3.042 200 G HA2 0.182 4.176 3.960 0.057 0.000 0.212 200 G HA3 0.182 4.176 3.960 0.057 0.000 0.212 200 G C 0.109 175.105 174.900 0.160 0.000 1.166 200 G CA -0.262 45.008 45.100 0.283 0.000 0.767 200 G HN 0.127 nan 8.290 nan 0.000 0.546 201 L N 1.664 122.966 121.223 0.132 0.000 2.298 201 L HA 0.220 4.594 4.340 0.057 0.000 0.284 201 L C 1.661 178.543 176.870 0.020 0.000 1.013 201 L CA -0.573 54.297 54.840 0.050 0.000 0.824 201 L CB 1.983 44.058 42.059 0.027 0.000 1.221 201 L HN 0.184 nan 8.230 nan 0.000 0.418 202 S N 0.580 116.286 115.700 0.010 0.000 2.419 202 S HA -0.063 4.441 4.470 0.057 0.000 0.233 202 S C 0.819 175.413 174.600 -0.011 0.000 1.016 202 S CA 0.520 58.720 58.200 -0.000 0.000 0.974 202 S CB 0.107 63.307 63.200 0.000 0.000 0.786 202 S HN 0.540 nan 8.310 nan 0.000 0.492 203 S N 1.141 116.831 115.700 -0.016 0.000 2.549 203 S HA 0.647 5.151 4.470 0.057 0.000 0.280 203 S C -3.135 171.445 174.600 -0.035 0.000 1.109 203 S CA -1.639 56.546 58.200 -0.025 0.000 0.905 203 S CB 1.136 64.321 63.200 -0.025 0.000 1.081 203 S HN 0.049 nan 8.310 nan 0.000 0.477 204 P HA 0.130 nan 4.420 nan 0.000 0.265 204 P C -1.308 175.952 177.300 -0.067 0.000 1.187 204 P CA -0.220 62.846 63.100 -0.057 0.000 0.766 204 P CB 0.375 32.040 31.700 -0.058 0.000 0.820 205 V N 3.801 123.663 119.914 -0.086 0.000 2.398 205 V HA 0.327 4.481 4.120 0.057 0.000 0.286 205 V C 0.211 176.233 176.094 -0.120 0.000 1.026 205 V CA -0.102 62.138 62.300 -0.101 0.000 0.868 205 V CB 1.736 33.489 31.823 -0.117 0.000 0.982 205 V HN 0.508 nan 8.190 nan 0.000 0.443 206 T N 5.660 120.149 114.554 -0.108 0.000 2.792 206 T HA 0.506 4.890 4.350 0.057 0.000 0.280 206 T C -0.464 174.171 174.700 -0.108 0.000 0.990 206 T CA -0.779 61.252 62.100 -0.114 0.000 0.960 206 T CB 1.126 69.941 68.868 -0.089 0.000 0.939 206 T HN 0.375 nan 8.240 nan 0.000 0.439 207 K N 2.552 122.879 120.400 -0.121 0.000 2.345 207 K HA 0.759 5.114 4.320 0.057 0.000 0.255 207 K C -0.404 176.178 176.600 -0.030 0.000 0.934 207 K CA -0.636 55.601 56.287 -0.084 0.000 0.801 207 K CB 2.051 34.481 32.500 -0.118 0.000 1.137 207 K HN 0.845 nan 8.250 nan 0.000 0.424 208 S N 1.214 116.937 115.700 0.039 0.000 2.688 208 S HA 0.840 5.344 4.470 0.057 0.000 0.275 208 S C -0.854 173.879 174.600 0.221 0.000 1.175 208 S CA -0.911 57.330 58.200 0.069 0.000 0.818 208 S CB 1.416 64.606 63.200 -0.017 0.000 1.157 208 S HN 0.537 nan 8.310 nan 0.000 0.482 209 F N -1.203 118.830 119.950 0.138 0.000 2.831 209 F HA 0.811 5.371 4.527 0.055 0.000 0.318 209 F C -1.929 173.978 175.800 0.177 0.000 1.174 209 F CA -1.099 56.983 58.000 0.136 0.000 0.918 209 F CB 0.864 39.947 39.000 0.139 0.000 1.364 209 F HN 0.538 nan 8.300 nan 0.000 0.475 210 N N 0.760 119.744 118.700 0.474 0.000 2.442 210 N HA 0.332 5.106 4.740 0.057 0.000 0.274 210 N C -1.354 174.432 175.510 0.460 0.000 1.002 210 N CA -0.768 52.475 53.050 0.323 0.000 0.910 210 N CB 1.829 40.424 38.487 0.181 0.000 1.244 210 N HN 0.682 nan 8.380 nan 0.000 0.492 211 R N 2.419 123.182 120.500 0.439 0.000 2.549 211 R HA 0.205 4.579 4.340 0.057 0.000 0.336 211 R C 0.571 176.986 176.300 0.192 0.000 0.891 211 R CA 1.103 57.404 56.100 0.335 0.000 1.102 211 R CB -0.838 29.502 30.300 0.066 0.000 0.899 211 R HN 0.823 nan 8.270 nan 0.000 0.407 212 G N 0.000 108.906 108.800 0.176 0.000 5.446 212 G HA2 0.000 3.994 3.960 0.057 0.000 0.244 212 G HA3 0.000 3.994 3.960 0.057 0.000 0.244 212 G CA 0.000 45.166 45.100 0.109 0.000 0.502 212 G HN 0.000 nan 8.290 nan 0.000 0.925