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 1p4t_1_A DATA FIRST_RESID 1 DATA SEQUENCE EGASGFYVQA DAAHAKASSS LGSAKGFSPR ISAGYRINDL RFAVDYTRYK DATA SEQUENCE NYKAPSTDFK LYSIGASAIY DFDTQSPVKP YLGARLSLNR ASVDLGGSDS DATA SEQUENCE FSQTSIGLGV LTGVSYAVTP NVDLDAGYRY NYIGKVNTVK NVRSGELSAG DATA SEQUENCE VRVKF 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.602 176.600 0.004 0.000 1.382 1 E CA 0.000 56.402 56.400 0.004 0.000 0.976 1 E CB 0.000 29.708 29.700 0.014 0.000 0.812 2 G N 0.505 109.309 108.800 0.006 0.000 2.880 2 G HA2 0.693 4.654 3.960 0.001 0.000 0.303 2 G HA3 0.693 4.654 3.960 0.001 0.000 0.303 2 G C -0.140 174.760 174.900 0.001 0.000 2.853 2 G CA 0.630 45.733 45.100 0.005 0.000 0.748 2 G HN 1.221 nan 8.290 nan 0.000 0.349 3 A N 1.361 124.158 122.820 -0.038 0.000 2.351 3 A HA 0.925 5.246 4.320 0.001 0.000 0.257 3 A C 0.869 178.402 177.584 -0.084 0.000 1.087 3 A CA 0.474 52.442 52.037 -0.115 0.000 0.798 3 A CB 0.924 19.689 19.000 -0.391 0.000 1.033 3 A HN 2.235 nan 8.150 nan 0.000 0.488 4 S N -0.716 114.892 115.700 -0.153 0.000 2.643 4 S HA 0.607 5.077 4.470 0.001 0.000 0.270 4 S C 0.440 174.977 174.600 -0.106 0.000 1.166 4 S CA 0.262 58.431 58.200 -0.051 0.000 0.815 4 S CB 0.570 63.775 63.200 0.008 0.000 1.139 4 S HN 2.584 nan 8.310 nan 0.000 0.472 5 G N 0.242 109.045 108.800 0.006 0.000 2.379 5 G HA2 -0.249 3.711 3.960 0.001 0.000 0.297 5 G HA3 -0.249 3.711 3.960 0.001 0.000 0.297 5 G C 0.017 174.923 174.900 0.009 0.000 1.004 5 G CA 0.338 45.442 45.100 0.007 0.000 0.921 5 G HN 0.895 nan 8.290 nan 0.000 0.511 6 F N -0.637 119.243 119.950 -0.116 0.000 2.613 6 F HA 0.338 4.866 4.527 0.001 0.000 0.373 6 F C 1.075 176.567 175.800 -0.514 0.000 1.085 6 F CA 1.368 59.175 58.000 -0.321 0.000 1.309 6 F CB 0.038 38.688 39.000 -0.585 0.000 0.986 6 F HN 0.545 nan 8.300 nan 0.000 0.592 7 Y N 0.241 120.428 120.300 -0.189 0.000 2.713 7 Y HA 0.680 5.230 4.550 0.001 0.000 0.335 7 Y C -1.793 174.275 175.900 0.280 0.000 1.222 7 Y CA -1.974 56.119 58.100 -0.011 0.000 1.061 7 Y CB 0.909 39.362 38.460 -0.011 0.000 1.314 7 Y HN 0.451 nan 8.280 nan 0.000 0.453 8 V N -0.007 120.255 119.914 0.579 0.000 2.914 8 V HA 0.812 4.932 4.120 0.001 0.000 0.314 8 V C -1.135 175.207 176.094 0.412 0.000 1.084 8 V CA -0.744 61.800 62.300 0.407 0.000 0.963 8 V CB 1.667 33.677 31.823 0.313 0.000 1.025 8 V HN 1.112 nan 8.190 nan 0.000 0.432 9 Q N 1.841 121.825 119.800 0.308 0.000 2.345 9 Q HA 0.816 5.157 4.340 0.001 0.000 0.275 9 Q C -1.343 174.756 176.000 0.165 0.000 1.063 9 Q CA -0.558 55.384 55.803 0.232 0.000 0.819 9 Q CB 2.391 31.280 28.738 0.252 0.000 1.356 9 Q HN 1.466 nan 8.270 nan 0.000 0.418 10 A N 3.547 126.445 122.820 0.130 0.000 2.356 10 A HA 0.683 5.004 4.320 0.001 0.000 0.310 10 A C -1.455 176.187 177.584 0.096 0.000 1.075 10 A CA -0.574 51.528 52.037 0.109 0.000 0.746 10 A CB 1.212 20.271 19.000 0.098 0.000 1.221 10 A HN 0.785 nan 8.150 nan 0.000 0.443 11 D N 0.976 121.430 120.400 0.091 0.000 2.575 11 D HA 0.601 5.242 4.640 0.001 0.000 0.236 11 D C -0.508 175.843 176.300 0.084 0.000 1.075 11 D CA -0.166 53.887 54.000 0.088 0.000 0.860 11 D CB 2.390 43.244 40.800 0.091 0.000 1.475 11 D HN 0.681 nan 8.370 nan 0.000 0.474 12 A N 0.524 123.398 122.820 0.090 0.000 2.324 12 A HA 0.796 5.116 4.320 0.001 0.000 0.330 12 A C -0.909 176.746 177.584 0.118 0.000 1.165 12 A CA -0.526 51.571 52.037 0.099 0.000 0.813 12 A CB 1.487 20.539 19.000 0.087 0.000 1.197 12 A HN 0.611 nan 8.150 nan 0.000 0.484 13 A N 1.316 124.218 122.820 0.137 0.000 2.455 13 A HA 0.609 4.929 4.320 0.001 0.000 0.300 13 A C -0.912 176.800 177.584 0.215 0.000 1.040 13 A CA -0.488 51.647 52.037 0.163 0.000 0.697 13 A CB 0.596 19.669 19.000 0.122 0.000 1.265 13 A HN 1.129 nan 8.150 nan 0.000 0.407 14 H N 1.512 120.681 119.070 0.166 0.000 2.620 14 H HA 0.663 5.220 4.556 0.001 0.000 0.313 14 H C 0.086 175.522 175.328 0.180 0.000 1.075 14 H CA 0.554 56.728 56.048 0.209 0.000 1.397 14 H CB 0.917 30.814 29.762 0.225 0.000 1.446 14 H HN 0.958 nan 8.280 nan 0.000 0.493 15 A N 5.016 127.983 122.820 0.245 0.000 2.469 15 A HA 0.496 4.817 4.320 0.001 0.000 0.299 15 A C -1.229 176.536 177.584 0.301 0.000 1.098 15 A CA -0.952 51.248 52.037 0.272 0.000 0.737 15 A CB 1.571 20.725 19.000 0.257 0.000 1.312 15 A HN 0.720 nan 8.150 nan 0.000 0.414 16 K N 1.080 121.619 120.400 0.232 0.000 2.463 16 K HA 0.659 4.979 4.320 0.001 0.000 0.255 16 K C -0.898 175.710 176.600 0.013 0.000 0.942 16 K CA -0.389 56.004 56.287 0.178 0.000 0.814 16 K CB 1.696 34.321 32.500 0.208 0.000 1.122 16 K HN 0.956 nan 8.250 nan 0.000 0.425 17 A N 2.673 125.437 122.820 -0.093 0.000 2.317 17 A HA 0.679 5.000 4.320 0.001 0.000 0.327 17 A C -0.867 176.661 177.584 -0.093 0.000 1.178 17 A CA -0.492 51.409 52.037 -0.227 0.000 0.817 17 A CB 1.190 19.891 19.000 -0.498 0.000 1.189 17 A HN 0.672 nan 8.150 nan 0.000 0.489 18 S N 0.161 115.799 115.700 -0.104 0.000 2.667 18 S HA 0.914 5.384 4.470 0.001 0.000 0.292 18 S C -0.186 174.353 174.600 -0.102 0.000 1.126 18 S CA -0.086 58.079 58.200 -0.058 0.000 0.881 18 S CB 1.856 65.059 63.200 0.006 0.000 1.132 18 S HN 1.634 nan 8.310 nan 0.000 0.492 19 S N -0.363 115.294 115.700 -0.071 0.000 2.724 19 S HA 0.423 4.894 4.470 0.001 0.000 0.278 19 S C 0.685 175.262 174.600 -0.037 0.000 1.190 19 S CA -0.053 58.098 58.200 -0.083 0.000 0.860 19 S CB 0.431 63.549 63.200 -0.138 0.000 1.206 19 S HN 0.836 nan 8.310 nan 0.000 0.507 20 S N 0.229 115.909 115.700 -0.034 0.000 2.474 20 S HA 0.059 4.529 4.470 0.001 0.000 0.235 20 S C 1.510 176.102 174.600 -0.014 0.000 0.997 20 S CA 0.796 58.988 58.200 -0.013 0.000 0.949 20 S CB -0.931 62.263 63.200 -0.010 0.000 0.766 20 S HN 0.595 nan 8.310 nan 0.000 0.517 21 L N 0.572 121.777 121.223 -0.030 0.000 2.307 21 L HA 0.416 4.757 4.340 0.001 0.000 0.211 21 L C 1.446 178.314 176.870 -0.004 0.000 1.099 21 L CA 0.421 55.248 54.840 -0.022 0.000 0.816 21 L CB -0.533 41.500 42.059 -0.044 0.000 0.952 21 L HN 0.609 nan 8.230 nan 0.000 0.455 22 G N -0.662 108.136 108.800 -0.003 0.000 2.345 22 G HA2 0.238 4.199 3.960 0.001 0.000 0.285 22 G HA3 0.238 4.199 3.960 0.001 0.000 0.285 22 G C -1.476 173.441 174.900 0.027 0.000 1.297 22 G CA -0.048 45.065 45.100 0.021 0.000 0.875 22 G HN 0.075 nan 8.290 nan 0.000 0.506 23 S N -1.210 114.524 115.700 0.056 0.000 2.632 23 S HA 1.019 5.489 4.470 0.001 0.000 0.289 23 S C -0.232 174.436 174.600 0.113 0.000 1.115 23 S CA 0.290 58.533 58.200 0.071 0.000 0.889 23 S CB 1.954 65.198 63.200 0.072 0.000 1.116 23 S HN 2.537 nan 8.310 nan 0.000 0.486 24 A N 0.943 123.847 122.820 0.141 0.000 2.587 24 A HA 0.843 5.164 4.320 0.001 0.000 0.293 24 A C -1.330 176.382 177.584 0.214 0.000 1.087 24 A CA -0.957 51.192 52.037 0.186 0.000 0.692 24 A CB 1.497 20.648 19.000 0.252 0.000 1.291 24 A HN 0.784 nan 8.150 nan 0.000 0.407 25 K N -0.158 120.372 120.400 0.216 0.000 2.316 25 K HA 0.734 5.054 4.320 0.001 0.000 0.251 25 K C 0.097 176.680 176.600 -0.028 0.000 0.934 25 K CA -0.023 56.391 56.287 0.212 0.000 0.802 25 K CB 2.414 35.102 32.500 0.313 0.000 1.171 25 K HN 1.193 nan 8.250 nan 0.000 0.426 26 G N 1.306 109.895 108.800 -0.351 0.000 2.500 26 G HA2 0.488 4.448 3.960 0.001 0.000 0.299 26 G HA3 0.488 4.448 3.960 0.001 0.000 0.299 26 G C -1.843 172.466 174.900 -0.986 0.000 1.242 26 G CA -0.832 43.542 45.100 -1.209 0.000 0.859 26 G HN 0.490 nan 8.290 nan 0.000 0.481 27 F N -1.385 117.923 119.950 -1.070 0.000 2.577 27 F HA 0.867 5.395 4.527 0.001 0.000 0.318 27 F C -0.170 175.381 175.800 -0.415 0.000 1.065 27 F CA -1.215 56.450 58.000 -0.560 0.000 0.929 27 F CB 2.533 41.295 39.000 -0.397 0.000 1.237 27 F HN 0.294 nan 8.300 nan 0.000 0.468 28 S N 2.734 118.379 115.700 -0.090 0.000 2.486 28 S HA 0.322 4.792 4.470 0.001 0.000 0.144 28 S C -2.781 171.808 174.600 -0.019 0.000 1.542 28 S CA -0.960 57.179 58.200 -0.103 0.000 1.262 28 S CB 0.328 63.524 63.200 -0.006 0.000 1.462 28 S HN 0.468 nan 8.310 nan 0.000 0.381 29 P HA 0.178 nan 4.420 nan 0.000 0.267 29 P C -0.407 176.881 177.300 -0.021 0.000 1.200 29 P CA -0.158 62.963 63.100 0.034 0.000 0.772 29 P CB 0.618 32.360 31.700 0.070 0.000 0.855 30 R N 2.292 122.804 120.500 0.020 0.000 2.673 30 R HA 0.693 5.034 4.340 0.001 0.000 0.281 30 R C -1.415 174.931 176.300 0.078 0.000 0.991 30 R CA -0.951 55.161 56.100 0.021 0.000 0.896 30 R CB 1.552 31.872 30.300 0.033 0.000 1.201 30 R HN 0.523 nan 8.270 nan 0.000 0.457 31 I N 2.751 123.388 120.570 0.112 0.000 2.545 31 I HA 0.499 4.669 4.170 0.001 0.000 0.292 31 I C -1.239 174.965 176.117 0.145 0.000 1.040 31 I CA -0.239 61.146 61.300 0.141 0.000 1.068 31 I CB 2.032 40.131 38.000 0.165 0.000 1.251 31 I HN 0.861 nan 8.210 nan 0.000 0.424 32 S N 5.429 121.212 115.700 0.137 0.000 2.618 32 S HA 0.968 5.438 4.470 0.001 0.000 0.277 32 S C -0.943 173.708 174.600 0.086 0.000 1.138 32 S CA -0.731 57.538 58.200 0.114 0.000 0.844 32 S CB 1.869 65.136 63.200 0.112 0.000 1.127 32 S HN 0.924 nan 8.310 nan 0.000 0.474 33 A N -0.023 122.798 122.820 0.001 0.000 2.435 33 A HA 1.029 5.350 4.320 0.001 0.000 0.304 33 A C 0.045 177.432 177.584 -0.327 0.000 1.064 33 A CA -0.354 51.619 52.037 -0.106 0.000 0.727 33 A CB 1.411 20.444 19.000 0.055 0.000 1.284 33 A HN 1.864 nan 8.150 nan 0.000 0.415 34 G N -0.584 107.762 108.800 -0.757 0.000 2.619 34 G HA2 0.751 4.711 3.960 0.001 0.000 0.305 34 G HA3 0.751 4.711 3.960 0.001 0.000 0.305 34 G C -1.321 173.257 174.900 -0.537 0.000 1.330 34 G CA 0.141 44.773 45.100 -0.780 0.000 0.789 34 G HN 1.836 nan 8.290 nan 0.000 0.487 35 Y N -2.180 117.935 120.300 -0.307 0.000 2.764 35 Y HA 0.824 5.374 4.550 0.000 0.000 0.331 35 Y C -0.631 175.237 175.900 -0.055 0.000 1.280 35 Y CA -1.646 56.278 58.100 -0.292 0.000 1.065 35 Y CB 1.017 38.977 38.460 -0.833 0.000 1.319 35 Y HN 0.537 nan 8.280 nan 0.000 0.453 36 R N 1.684 122.231 120.500 0.078 0.000 2.445 36 R HA 0.769 5.110 4.340 0.001 0.000 0.308 36 R C -1.273 175.127 176.300 0.166 0.000 0.961 36 R CA -0.710 55.426 56.100 0.061 0.000 0.862 36 R CB 2.012 32.307 30.300 -0.008 0.000 1.144 36 R HN 0.736 nan 8.270 nan 0.000 0.447 37 I N 1.126 121.833 120.570 0.228 0.000 2.934 37 I HA 0.283 4.453 4.170 0.001 0.000 0.306 37 I C 0.583 176.792 176.117 0.153 0.000 1.110 37 I CA -1.090 60.329 61.300 0.198 0.000 1.019 37 I CB 1.654 39.808 38.000 0.257 0.000 1.227 37 I HN 0.606 nan 8.210 nan 0.000 0.434 38 N N 2.165 120.926 118.700 0.101 0.000 1.161 38 N HA -0.235 4.506 4.740 0.001 0.000 0.111 38 N C -0.041 175.493 175.510 0.039 0.000 0.779 38 N CA 1.910 55.004 53.050 0.074 0.000 0.845 38 N CB -0.527 38.019 38.487 0.099 0.000 1.034 38 N HN 0.783 nan 8.380 nan 0.000 0.629 39 D N 1.129 121.550 120.400 0.035 0.000 2.615 39 D HA 0.338 4.978 4.640 0.001 0.000 0.236 39 D C -0.300 175.951 176.300 -0.083 0.000 1.233 39 D CA 0.151 54.134 54.000 -0.028 0.000 0.829 39 D CB -0.189 40.622 40.800 0.018 0.000 1.024 39 D HN 0.212 nan 8.370 nan 0.000 0.490 40 L N 0.344 121.516 121.223 -0.085 0.000 2.329 40 L HA 0.463 4.803 4.340 0.001 0.000 0.279 40 L C 0.585 177.195 176.870 -0.433 0.000 1.014 40 L CA -0.802 53.868 54.840 -0.284 0.000 0.814 40 L CB 2.251 44.117 42.059 -0.321 0.000 1.257 40 L HN -0.372 nan 8.230 nan 0.000 0.424 41 R N 2.043 122.212 120.500 -0.551 0.000 2.312 41 R HA 0.564 4.904 4.340 0.001 0.000 0.311 41 R C -1.421 174.392 176.300 -0.811 0.000 1.004 41 R CA -0.423 55.387 56.100 -0.484 0.000 0.902 41 R CB 1.192 31.320 30.300 -0.286 0.000 1.073 41 R HN 0.305 nan 8.270 nan 0.000 0.457 42 F N 1.094 120.813 119.950 -0.385 0.000 2.508 42 F HA 0.665 5.192 4.527 0.000 0.000 0.325 42 F C 0.165 175.704 175.800 -0.436 0.000 1.090 42 F CA -0.711 57.032 58.000 -0.429 0.000 0.945 42 F CB 2.217 40.873 39.000 -0.573 0.000 1.156 42 F HN 0.475 nan 8.300 nan 0.000 0.463 43 A N 1.659 124.439 122.820 -0.068 0.000 2.574 43 A HA 0.776 5.097 4.320 0.001 0.000 0.297 43 A C -1.842 175.742 177.584 0.001 0.000 1.062 43 A CA -0.726 51.263 52.037 -0.079 0.000 0.686 43 A CB 1.370 20.359 19.000 -0.018 0.000 1.285 43 A HN 0.488 nan 8.150 nan 0.000 0.403 44 V N 3.328 123.249 119.914 0.012 0.000 2.427 44 V HA 0.515 4.635 4.120 0.001 0.000 0.286 44 V C -0.628 175.509 176.094 0.071 0.000 1.034 44 V CA -0.310 62.022 62.300 0.053 0.000 0.893 44 V CB 1.522 33.384 31.823 0.065 0.000 0.982 44 V HN 0.984 nan 8.190 nan 0.000 0.452 45 D N 3.420 123.876 120.400 0.093 0.000 2.527 45 D HA 0.296 4.937 4.640 0.001 0.000 0.233 45 D C -1.510 174.902 176.300 0.187 0.000 1.063 45 D CA -0.585 53.487 54.000 0.120 0.000 0.880 45 D CB 2.695 43.547 40.800 0.088 0.000 1.457 45 D HN 0.387 nan 8.370 nan 0.000 0.475 46 Y N 0.636 120.973 120.300 0.061 0.000 2.341 46 Y HA 0.430 4.980 4.550 0.001 0.000 0.338 46 Y C -1.160 174.783 175.900 0.073 0.000 0.965 46 Y CA -0.236 57.906 58.100 0.070 0.000 1.108 46 Y CB 1.917 40.420 38.460 0.072 0.000 1.180 46 Y HN 0.347 nan 8.280 nan 0.000 0.458 47 T N 7.287 121.558 114.554 -0.472 0.000 2.863 47 T HA 0.522 4.872 4.350 0.001 0.000 0.285 47 T C -1.266 173.088 174.700 -0.577 0.000 1.009 47 T CA -0.918 60.938 62.100 -0.406 0.000 0.989 47 T CB 1.230 69.999 68.868 -0.166 0.000 1.004 47 T HN 0.493 nan 8.240 nan 0.000 0.455 48 R N 2.456 122.683 120.500 -0.455 0.000 2.514 48 R HA 0.284 4.624 4.340 0.001 0.000 0.296 48 R C -1.960 174.117 176.300 -0.372 0.000 1.012 48 R CA -0.687 55.150 56.100 -0.438 0.000 0.897 48 R CB 1.309 31.380 30.300 -0.382 0.000 1.184 48 R HN 0.809 nan 8.270 nan 0.000 0.440 49 Y N 3.656 123.661 120.300 -0.492 0.000 2.323 49 Y HA 0.445 4.996 4.550 0.001 0.000 0.331 49 Y C -0.885 174.638 175.900 -0.628 0.000 1.092 49 Y CA -0.110 57.693 58.100 -0.495 0.000 1.150 49 Y CB 1.127 39.387 38.460 -0.334 0.000 1.200 49 Y HN 0.442 nan 8.280 nan 0.000 0.472 50 K N 4.488 123.929 120.400 -1.599 0.000 2.422 50 K HA 0.306 4.627 4.320 0.001 0.000 0.251 50 K C -1.137 174.412 176.600 -1.750 0.000 0.933 50 K CA -1.161 54.242 56.287 -1.473 0.000 0.798 50 K CB 1.276 32.965 32.500 -1.352 0.000 1.238 50 K HN 0.701 nan 8.250 nan 0.000 0.428 51 N N 1.714 119.775 118.700 -1.065 0.000 2.492 51 N HA -0.004 4.737 4.740 0.001 0.000 0.260 51 N C 0.641 175.924 175.510 -0.379 0.000 1.215 51 N CA 0.517 53.174 53.050 -0.654 0.000 0.923 51 N CB 0.335 38.572 38.487 -0.417 0.000 1.092 51 N HN 0.556 nan 8.380 nan 0.000 0.448 52 Y N 1.014 121.260 120.300 -0.089 0.000 2.200 52 Y HA -0.152 4.398 4.550 0.001 0.000 0.290 52 Y C 1.574 177.469 175.900 -0.008 0.000 1.137 52 Y CA 1.435 59.557 58.100 0.037 0.000 1.163 52 Y CB 0.220 38.684 38.460 0.007 0.000 0.988 52 Y HN 0.488 nan 8.280 nan 0.000 0.518 53 K N 0.400 120.875 120.400 0.126 0.000 2.397 53 K HA 0.804 5.124 4.320 0.001 0.000 0.253 53 K C -1.021 175.574 176.600 -0.008 0.000 0.932 53 K CA -0.409 55.913 56.287 0.058 0.000 0.795 53 K CB 1.067 33.611 32.500 0.074 0.000 1.159 53 K HN 0.194 nan 8.250 nan 0.000 0.424 54 A N 4.298 127.102 122.820 -0.026 0.000 2.354 54 A HA 0.653 4.973 4.320 0.001 0.000 0.281 54 A C -1.791 175.780 177.584 -0.020 0.000 1.174 54 A CA -1.092 50.909 52.037 -0.059 0.000 0.828 54 A CB -0.469 18.499 19.000 -0.052 0.000 1.099 54 A HN 0.682 nan 8.150 nan 0.000 0.516 55 P HA 0.189 nan 4.420 nan 0.000 0.277 55 P C 1.164 178.486 177.300 0.037 0.000 1.276 55 P CA -0.392 62.729 63.100 0.035 0.000 0.788 55 P CB 0.622 32.374 31.700 0.087 0.000 1.114 56 S N -1.363 114.364 115.700 0.046 0.000 2.383 56 S HA -0.073 4.398 4.470 0.001 0.000 0.229 56 S C 0.636 175.263 174.600 0.045 0.000 1.030 56 S CA 1.349 59.572 58.200 0.038 0.000 1.002 56 S CB -0.685 62.535 63.200 0.035 0.000 0.829 56 S HN 0.595 nan 8.310 nan 0.000 0.467 57 T N 2.630 117.228 114.554 0.073 0.000 3.029 57 T HA 0.261 4.611 4.350 0.001 0.000 0.346 57 T C -0.769 174.023 174.700 0.154 0.000 1.211 57 T CA -0.602 61.556 62.100 0.097 0.000 1.009 57 T CB 0.883 69.811 68.868 0.101 0.000 1.084 57 T HN 0.181 nan 8.240 nan 0.000 0.536 58 D N 2.704 123.145 120.400 0.068 0.000 2.382 58 D HA 0.395 5.036 4.640 0.001 0.000 0.240 58 D C -0.212 176.135 176.300 0.079 0.000 1.146 58 D CA 0.015 54.003 54.000 -0.020 0.000 0.897 58 D CB 0.452 41.203 40.800 -0.082 0.000 1.197 58 D HN 0.437 nan 8.370 nan 0.000 0.432 59 F N -1.320 118.609 119.950 -0.036 0.000 2.713 59 F HA 0.546 5.073 4.527 0.001 0.000 0.311 59 F C -1.008 174.756 175.800 -0.060 0.000 1.141 59 F CA -1.161 56.810 58.000 -0.048 0.000 0.939 59 F CB 1.006 39.981 39.000 -0.041 0.000 1.325 59 F HN 0.006 nan 8.300 nan 0.000 0.453 60 K N 1.586 122.045 120.400 0.098 0.000 2.281 60 K HA 0.757 5.078 4.320 0.001 0.000 0.242 60 K C -1.896 174.749 176.600 0.075 0.000 0.971 60 K CA -1.078 55.176 56.287 -0.055 0.000 0.834 60 K CB 2.554 34.875 32.500 -0.298 0.000 1.181 60 K HN 0.458 nan 8.250 nan 0.000 0.435 61 L N 2.009 123.192 121.223 -0.067 0.000 2.365 61 L HA 0.464 4.804 4.340 0.001 0.000 0.273 61 L C -1.395 175.308 176.870 -0.277 0.000 1.000 61 L CA -0.590 54.222 54.840 -0.046 0.000 0.819 61 L CB 0.974 43.013 42.059 -0.034 0.000 1.284 61 L HN 0.499 nan 8.230 nan 0.000 0.418 62 Y N 0.529 120.871 120.300 0.069 0.000 2.442 62 Y HA 0.734 5.284 4.550 0.001 0.000 0.344 62 Y C 0.077 176.001 175.900 0.041 0.000 0.976 62 Y CA -0.970 57.163 58.100 0.056 0.000 1.040 62 Y CB 2.374 40.957 38.460 0.204 0.000 1.228 62 Y HN 0.536 nan 8.280 nan 0.000 0.451 63 S N 2.050 117.831 115.700 0.135 0.000 2.549 63 S HA 0.838 5.308 4.470 0.001 0.000 0.280 63 S C -1.295 173.412 174.600 0.178 0.000 1.109 63 S CA -0.803 57.472 58.200 0.125 0.000 0.905 63 S CB 1.652 64.876 63.200 0.040 0.000 1.081 63 S HN 0.543 nan 8.310 nan 0.000 0.477 64 I N 1.696 122.376 120.570 0.184 0.000 2.406 64 I HA 0.668 4.839 4.170 0.001 0.000 0.290 64 I C 0.529 176.711 176.117 0.107 0.000 0.999 64 I CA -0.448 60.962 61.300 0.183 0.000 1.124 64 I CB 1.857 39.956 38.000 0.165 0.000 1.289 64 I HN 0.945 nan 8.210 nan 0.000 0.441 65 G N 4.049 112.906 108.800 0.095 0.000 2.533 65 G HA2 0.816 4.777 3.960 0.001 0.000 0.304 65 G HA3 0.816 4.777 3.960 0.001 0.000 0.304 65 G C -1.641 173.300 174.900 0.067 0.000 1.263 65 G CA -0.697 44.444 45.100 0.069 0.000 0.964 65 G HN 0.706 nan 8.290 nan 0.000 0.479 66 A N 0.513 123.371 122.820 0.063 0.000 2.335 66 A HA 0.803 5.124 4.320 0.001 0.000 0.304 66 A C -0.207 177.420 177.584 0.072 0.000 1.118 66 A CA -0.492 51.586 52.037 0.067 0.000 0.757 66 A CB 1.461 20.501 19.000 0.068 0.000 1.188 66 A HN 0.745 nan 8.150 nan 0.000 0.460 67 S N 0.630 116.372 115.700 0.069 0.000 2.503 67 S HA 0.796 5.266 4.470 0.001 0.000 0.301 67 S C -0.214 174.411 174.600 0.041 0.000 1.087 67 S CA -0.253 57.976 58.200 0.049 0.000 1.042 67 S CB 1.760 64.972 63.200 0.021 0.000 1.043 67 S HN 1.432 nan 8.310 nan 0.000 0.489 68 A N 3.096 125.922 122.820 0.010 0.000 2.330 68 A HA 0.845 5.165 4.320 0.001 0.000 0.313 68 A C -0.845 176.639 177.584 -0.167 0.000 1.124 68 A CA -0.553 51.392 52.037 -0.152 0.000 0.774 68 A CB 0.342 19.358 19.000 0.027 0.000 1.198 68 A HN 0.795 nan 8.150 nan 0.000 0.465 69 I N 1.728 122.119 120.570 -0.297 0.000 2.582 69 I HA 0.270 4.440 4.170 0.001 0.000 0.292 69 I C -1.341 174.687 176.117 -0.149 0.000 1.066 69 I CA -0.623 60.585 61.300 -0.153 0.000 1.053 69 I CB 2.219 40.100 38.000 -0.198 0.000 1.241 69 I HN 0.746 nan 8.210 nan 0.000 0.421 70 Y N 5.418 125.619 120.300 -0.165 0.000 2.335 70 Y HA 0.354 4.905 4.550 0.001 0.000 0.339 70 Y C -0.535 175.239 175.900 -0.210 0.000 0.987 70 Y CA -0.552 57.398 58.100 -0.251 0.000 1.140 70 Y CB 0.840 39.093 38.460 -0.344 0.000 1.173 70 Y HN 0.448 nan 8.280 nan 0.000 0.486 71 D N 6.985 126.886 120.400 -0.831 0.000 2.280 71 D HA 0.128 4.768 4.640 0.001 0.000 0.243 71 D C -0.859 174.911 176.300 -0.884 0.000 1.129 71 D CA 0.050 53.719 54.000 -0.552 0.000 0.848 71 D CB 0.788 41.375 40.800 -0.355 0.000 1.107 71 D HN 0.369 nan 8.370 nan 0.000 0.471 72 F N 1.272 121.051 119.950 -0.285 0.000 2.467 72 F HA 0.062 4.589 4.527 0.001 0.000 0.362 72 F C 1.258 177.001 175.800 -0.095 0.000 1.090 72 F CA -0.537 57.402 58.000 -0.101 0.000 1.202 72 F CB 0.529 39.573 39.000 0.074 0.000 1.113 72 F HN 0.142 nan 8.300 nan 0.000 0.541 73 D N 2.314 122.758 120.400 0.074 0.000 2.351 73 D HA 0.293 4.933 4.640 0.001 0.000 0.251 73 D C -0.117 176.235 176.300 0.087 0.000 1.137 73 D CA 0.165 54.192 54.000 0.045 0.000 0.879 73 D CB 0.842 41.654 40.800 0.021 0.000 1.181 73 D HN 0.565 nan 8.370 nan 0.000 0.448 74 T N 2.020 116.602 114.554 0.046 0.000 2.678 74 T HA 0.284 4.634 4.350 0.001 0.000 0.260 74 T C 0.128 174.835 174.700 0.012 0.000 0.932 74 T CA -0.826 61.295 62.100 0.035 0.000 1.043 74 T CB 0.622 69.506 68.868 0.027 0.000 1.413 74 T HN 0.214 nan 8.240 nan 0.000 0.568 75 Q N 1.548 121.352 119.800 0.007 0.000 2.399 75 Q HA 0.405 4.745 4.340 0.001 0.000 0.307 75 Q C -0.149 175.844 176.000 -0.013 0.000 0.933 75 Q CA -0.338 55.464 55.803 -0.002 0.000 0.995 75 Q CB -0.313 28.427 28.738 0.004 0.000 1.191 75 Q HN 0.752 nan 8.270 nan 0.000 0.426 76 S N -1.667 114.015 115.700 -0.029 0.000 2.587 76 S HA 0.544 5.015 4.470 0.001 0.000 0.269 76 S C -2.503 172.030 174.600 -0.112 0.000 1.154 76 S CA -1.019 57.151 58.200 -0.050 0.000 0.824 76 S CB 1.382 64.568 63.200 -0.023 0.000 1.118 76 S HN -0.085 nan 8.310 nan 0.000 0.462 77 P HA 0.239 nan 4.420 nan 0.000 0.245 77 P C -0.326 176.710 177.300 -0.440 0.000 1.212 77 P CA 0.139 62.994 63.100 -0.409 0.000 0.774 77 P CB -0.098 31.181 31.700 -0.702 0.000 0.999 78 V N 0.619 120.422 119.914 -0.185 0.000 2.385 78 V HA 0.481 4.602 4.120 0.001 0.000 0.269 78 V C 0.621 176.718 176.094 0.005 0.000 1.043 78 V CA -0.194 62.095 62.300 -0.019 0.000 0.906 78 V CB 0.404 32.275 31.823 0.080 0.000 0.995 78 V HN 0.048 nan 8.190 nan 0.000 0.467 79 K N 6.914 127.337 120.400 0.037 0.000 2.621 79 K HA 0.676 4.996 4.320 0.001 0.000 0.233 79 K C -2.962 173.724 176.600 0.143 0.000 0.972 79 K CA -1.772 54.557 56.287 0.071 0.000 0.988 79 K CB 1.115 33.631 32.500 0.026 0.000 1.187 79 K HN 0.495 nan 8.250 nan 0.000 0.471 80 P HA 0.235 nan 4.420 nan 0.000 0.268 80 P C -0.688 176.826 177.300 0.355 0.000 1.208 80 P CA 0.163 63.324 63.100 0.102 0.000 0.777 80 P CB 0.060 31.732 31.700 -0.047 0.000 0.875 81 Y N 0.185 120.631 120.300 0.245 0.000 2.625 81 Y HA 0.822 5.373 4.550 0.000 0.000 0.338 81 Y C -1.948 174.117 175.900 0.274 0.000 1.123 81 Y CA -1.698 56.560 58.100 0.264 0.000 1.046 81 Y CB 1.030 39.531 38.460 0.070 0.000 1.299 81 Y HN 0.267 nan 8.280 nan 0.000 0.464 82 L N 1.679 123.203 121.223 0.502 0.000 2.482 82 L HA 1.007 5.348 4.340 0.001 0.000 0.263 82 L C -0.644 176.398 176.870 0.286 0.000 0.957 82 L CA -0.085 54.972 54.840 0.361 0.000 0.836 82 L CB 2.144 44.436 42.059 0.389 0.000 1.324 82 L HN 1.216 nan 8.230 nan 0.000 0.406 83 G N 2.292 111.229 108.800 0.229 0.000 2.645 83 G HA2 0.883 4.844 3.960 0.001 0.000 0.292 83 G HA3 0.883 4.844 3.960 0.001 0.000 0.292 83 G C -2.099 172.872 174.900 0.120 0.000 1.415 83 G CA -0.189 44.996 45.100 0.143 0.000 0.785 83 G HN 0.986 nan 8.290 nan 0.000 0.483 84 A N -0.378 122.493 122.820 0.085 0.000 2.454 84 A HA 0.940 5.261 4.320 0.001 0.000 0.302 84 A C -0.525 177.103 177.584 0.074 0.000 1.079 84 A CA -0.704 51.384 52.037 0.085 0.000 0.731 84 A CB 2.042 21.088 19.000 0.078 0.000 1.299 84 A HN 0.895 nan 8.150 nan 0.000 0.413 85 R N 1.279 121.823 120.500 0.073 0.000 2.538 85 R HA 0.587 4.928 4.340 0.001 0.000 0.292 85 R C -2.186 174.150 176.300 0.061 0.000 1.008 85 R CA -0.608 55.529 56.100 0.063 0.000 0.896 85 R CB 1.348 31.679 30.300 0.052 0.000 1.187 85 R HN 0.649 nan 8.270 nan 0.000 0.440 86 L N 3.411 124.670 121.223 0.060 0.000 2.309 86 L HA 0.582 4.922 4.340 0.001 0.000 0.282 86 L C -0.990 175.910 176.870 0.050 0.000 1.036 86 L CA 0.238 55.111 54.840 0.056 0.000 0.806 86 L CB 1.764 43.857 42.059 0.056 0.000 1.220 86 L HN 0.826 nan 8.230 nan 0.000 0.429 87 S N 4.477 120.203 115.700 0.044 0.000 2.569 87 S HA 0.725 5.195 4.470 0.001 0.000 0.280 87 S C -1.019 173.604 174.600 0.039 0.000 1.111 87 S CA -0.952 57.272 58.200 0.041 0.000 0.887 87 S CB 1.277 64.493 63.200 0.026 0.000 1.095 87 S HN 0.499 nan 8.310 nan 0.000 0.476 88 L N 2.650 123.902 121.223 0.048 0.000 2.287 88 L HA 0.542 4.882 4.340 0.001 0.000 0.287 88 L C -0.312 176.596 176.870 0.062 0.000 1.022 88 L CA -0.605 54.263 54.840 0.047 0.000 0.814 88 L CB 0.957 43.044 42.059 0.047 0.000 1.217 88 L HN 0.687 nan 8.230 nan 0.000 0.420 89 N N 3.925 122.655 118.700 0.050 0.000 2.269 89 N HA 0.616 5.356 4.740 0.001 0.000 0.304 89 N C -0.977 174.587 175.510 0.089 0.000 1.072 89 N CA -0.847 52.241 53.050 0.064 0.000 0.802 89 N CB 2.909 41.398 38.487 0.004 0.000 1.348 89 N HN 0.495 nan 8.380 nan 0.000 0.484 90 R N 0.345 120.945 120.500 0.167 0.000 2.771 90 R HA 0.722 5.063 4.340 0.001 0.000 0.274 90 R C -1.052 175.421 176.300 0.288 0.000 0.987 90 R CA -0.757 55.471 56.100 0.213 0.000 0.908 90 R CB 2.165 32.626 30.300 0.269 0.000 1.213 90 R HN 0.614 nan 8.270 nan 0.000 0.468 91 A N 0.707 123.650 122.820 0.205 0.000 2.322 91 A HA 0.754 5.075 4.320 0.001 0.000 0.327 91 A C -0.894 176.772 177.584 0.137 0.000 1.134 91 A CA -0.528 51.618 52.037 0.182 0.000 0.831 91 A CB 1.953 20.963 19.000 0.017 0.000 1.288 91 A HN 0.478 nan 8.150 nan 0.000 0.472 92 S N -0.676 115.077 115.700 0.090 0.000 2.548 92 S HA 0.711 5.182 4.470 0.001 0.000 0.286 92 S C -1.629 172.942 174.600 -0.049 0.000 1.098 92 S CA -0.445 57.650 58.200 -0.176 0.000 0.930 92 S CB 1.486 64.623 63.200 -0.104 0.000 1.070 92 S HN 1.238 nan 8.310 nan 0.000 0.480 93 V N 3.356 123.202 119.914 -0.113 0.000 2.888 93 V HA 0.450 4.570 4.120 0.001 0.000 0.309 93 V C -1.174 174.883 176.094 -0.061 0.000 1.114 93 V CA -0.805 61.478 62.300 -0.027 0.000 0.940 93 V CB 2.124 33.950 31.823 0.006 0.000 1.021 93 V HN 1.000 nan 8.190 nan 0.000 0.426 94 D N 4.662 125.043 120.400 -0.031 0.000 2.255 94 D HA 0.469 5.110 4.640 0.001 0.000 0.249 94 D C -1.039 175.254 176.300 -0.012 0.000 1.078 94 D CA -0.028 53.955 54.000 -0.028 0.000 0.896 94 D CB 1.469 42.257 40.800 -0.019 0.000 1.194 94 D HN 0.431 nan 8.370 nan 0.000 0.429 95 L N 3.097 124.316 121.223 -0.007 0.000 2.568 95 L HA 0.311 4.651 4.340 0.001 0.000 0.262 95 L C 0.845 177.719 176.870 0.007 0.000 0.980 95 L CA -0.743 54.098 54.840 0.001 0.000 0.882 95 L CB 1.797 43.857 42.059 0.002 0.000 1.198 95 L HN 0.752 nan 8.230 nan 0.000 0.425 96 G N 1.601 110.405 108.800 0.007 0.000 2.283 96 G HA2 -0.106 3.854 3.960 0.001 0.000 0.280 96 G HA3 -0.106 3.854 3.960 0.001 0.000 0.280 96 G C 0.941 175.847 174.900 0.011 0.000 1.029 96 G CA 0.721 45.826 45.100 0.009 0.000 0.840 96 G HN 1.324 nan 8.290 nan 0.000 0.505 97 G N -2.574 106.232 108.800 0.010 0.000 2.259 97 G HA2 0.015 3.975 3.960 0.001 0.000 0.217 97 G HA3 0.015 3.975 3.960 0.001 0.000 0.217 97 G C 0.378 175.288 174.900 0.018 0.000 1.001 97 G CA 0.465 45.573 45.100 0.013 0.000 0.627 97 G HN 1.777 nan 8.290 nan 0.000 0.501 98 S N 1.351 117.062 115.700 0.019 0.000 2.537 98 S HA 0.600 5.071 4.470 0.001 0.000 0.301 98 S C -0.861 173.747 174.600 0.012 0.000 1.092 98 S CA -0.733 57.486 58.200 0.031 0.000 1.048 98 S CB 1.894 65.120 63.200 0.042 0.000 1.053 98 S HN 0.285 nan 8.310 nan 0.000 0.501 99 D N 2.602 123.010 120.400 0.012 0.000 2.424 99 D HA 0.286 4.927 4.640 0.001 0.000 0.244 99 D C 0.077 176.328 176.300 -0.082 0.000 1.134 99 D CA 0.360 54.293 54.000 -0.112 0.000 0.881 99 D CB 0.758 41.441 40.800 -0.195 0.000 1.191 99 D HN 0.503 nan 8.370 nan 0.000 0.445 100 S N 1.240 116.837 115.700 -0.171 0.000 2.502 100 S HA 0.644 5.115 4.470 0.001 0.000 0.304 100 S C -0.734 173.776 174.600 -0.150 0.000 1.097 100 S CA -0.899 57.282 58.200 -0.032 0.000 1.045 100 S CB 0.695 63.907 63.200 0.021 0.000 1.019 100 S HN 0.166 nan 8.310 nan 0.000 0.481 101 F N 2.032 121.985 119.950 0.005 0.000 2.403 101 F HA 0.641 5.168 4.527 0.001 0.000 0.326 101 F C 1.347 177.149 175.800 0.004 0.000 1.081 101 F CA -0.584 57.418 58.000 0.002 0.000 1.041 101 F CB 1.639 40.610 39.000 -0.048 0.000 1.234 101 F HN 0.836 nan 8.300 nan 0.000 0.503 102 S N 0.506 116.312 115.700 0.178 0.000 2.681 102 S HA 0.317 4.787 4.470 0.001 0.000 0.270 102 S C -0.229 174.425 174.600 0.091 0.000 1.209 102 S CA -0.996 57.260 58.200 0.094 0.000 0.988 102 S CB 0.656 63.889 63.200 0.055 0.000 1.006 102 S HN 0.648 nan 8.310 nan 0.000 0.558 103 Q N 0.203 120.032 119.800 0.049 0.000 2.474 103 Q HA 0.128 4.469 4.340 0.001 0.000 0.256 103 Q C 0.125 176.146 176.000 0.036 0.000 1.048 103 Q CA 0.255 56.078 55.803 0.034 0.000 0.922 103 Q CB 0.416 29.164 28.738 0.018 0.000 1.288 103 Q HN 0.765 nan 8.270 nan 0.000 0.484 104 T N 0.701 115.270 114.554 0.026 0.000 2.884 104 T HA 0.210 4.560 4.350 0.001 0.000 0.298 104 T C -0.584 174.126 174.700 0.017 0.000 0.998 104 T CA -0.155 61.960 62.100 0.025 0.000 1.124 104 T CB 0.407 69.284 68.868 0.015 0.000 0.931 104 T HN 0.407 nan 8.240 nan 0.000 0.531 105 S N 4.137 119.846 115.700 0.015 0.000 2.502 105 S HA 0.529 4.999 4.470 0.001 0.000 0.304 105 S C -0.184 174.423 174.600 0.011 0.000 1.097 105 S CA -0.672 57.531 58.200 0.005 0.000 1.045 105 S CB 0.833 64.020 63.200 -0.022 0.000 1.019 105 S HN 0.694 nan 8.310 nan 0.000 0.481 106 I N 2.657 123.240 120.570 0.023 0.000 2.496 106 I HA 0.415 4.585 4.170 0.001 0.000 0.285 106 I C 0.996 177.138 176.117 0.041 0.000 1.080 106 I CA 0.170 61.491 61.300 0.034 0.000 1.404 106 I CB 0.630 38.656 38.000 0.043 0.000 1.403 106 I HN 0.642 nan 8.210 nan 0.000 0.539 107 G N 5.929 114.752 108.800 0.038 0.000 2.481 107 G HA2 0.698 4.659 3.960 0.001 0.000 0.315 107 G HA3 0.698 4.659 3.960 0.001 0.000 0.315 107 G C -1.768 173.175 174.900 0.072 0.000 1.231 107 G CA -0.481 44.644 45.100 0.041 0.000 0.968 107 G HN 0.416 nan 8.290 nan 0.000 0.482 108 L N 1.159 122.450 121.223 0.113 0.000 2.409 108 L HA 0.870 5.210 4.340 0.001 0.000 0.272 108 L C 0.110 177.048 176.870 0.113 0.000 0.980 108 L CA -0.277 54.628 54.840 0.107 0.000 0.826 108 L CB 1.769 43.896 42.059 0.114 0.000 1.268 108 L HN 0.852 nan 8.230 nan 0.000 0.407 109 G N 2.837 111.691 108.800 0.091 0.000 2.680 109 G HA2 0.643 4.604 3.960 0.001 0.000 0.290 109 G HA3 0.643 4.604 3.960 0.001 0.000 0.290 109 G C -1.947 173.028 174.900 0.125 0.000 1.355 109 G CA -0.610 44.552 45.100 0.103 0.000 0.903 109 G HN 0.619 nan 8.290 nan 0.000 0.474 110 V N 0.205 120.217 119.914 0.164 0.000 2.667 110 V HA 0.844 4.965 4.120 0.001 0.000 0.308 110 V C -0.801 175.376 176.094 0.138 0.000 1.048 110 V CA -0.756 61.638 62.300 0.156 0.000 0.928 110 V CB 1.454 33.383 31.823 0.175 0.000 1.004 110 V HN 0.631 nan 8.190 nan 0.000 0.444 111 L N 4.913 126.231 121.223 0.158 0.000 2.388 111 L HA 0.889 5.229 4.340 0.001 0.000 0.264 111 L C -0.342 176.667 176.870 0.231 0.000 0.998 111 L CA -0.442 54.511 54.840 0.189 0.000 0.817 111 L CB 2.153 44.350 42.059 0.230 0.000 1.338 111 L HN 0.683 nan 8.230 nan 0.000 0.414 112 T N -0.054 114.609 114.554 0.182 0.000 2.821 112 T HA 0.871 5.221 4.350 0.001 0.000 0.306 112 T C -0.670 173.790 174.700 -0.399 0.000 1.313 112 T CA 0.238 62.301 62.100 -0.061 0.000 1.012 112 T CB 2.066 70.949 68.868 0.025 0.000 1.298 112 T HN 1.164 nan 8.240 nan 0.000 0.502 113 G N 0.314 108.589 108.800 -0.876 0.000 2.367 113 G HA2 0.477 4.438 3.960 0.001 0.000 0.272 113 G HA3 0.477 4.438 3.960 0.001 0.000 0.272 113 G C -2.074 172.411 174.900 -0.691 0.000 1.271 113 G CA 0.158 44.819 45.100 -0.731 0.000 0.893 113 G HN 1.183 nan 8.290 nan 0.000 0.485 114 V N 0.299 120.076 119.914 -0.229 0.000 2.777 114 V HA 0.694 4.815 4.120 0.001 0.000 0.306 114 V C -0.226 176.003 176.094 0.224 0.000 1.112 114 V CA -0.674 61.643 62.300 0.029 0.000 0.917 114 V CB 1.702 33.538 31.823 0.022 0.000 1.018 114 V HN 0.930 nan 8.190 nan 0.000 0.426 115 S N 2.799 118.648 115.700 0.249 0.000 2.593 115 S HA 0.755 5.226 4.470 0.001 0.000 0.297 115 S C -1.364 173.334 174.600 0.162 0.000 1.112 115 S CA -0.484 57.829 58.200 0.188 0.000 1.043 115 S CB 1.633 64.896 63.200 0.105 0.000 1.054 115 S HN 0.671 nan 8.310 nan 0.000 0.516 116 Y N 1.297 121.619 120.300 0.036 0.000 2.361 116 Y HA 0.571 5.121 4.550 0.001 0.000 0.337 116 Y C -0.411 175.493 175.900 0.008 0.000 0.965 116 Y CA -0.886 57.226 58.100 0.021 0.000 1.091 116 Y CB 0.984 39.457 38.460 0.021 0.000 1.182 116 Y HN 0.742 nan 8.280 nan 0.000 0.450 117 A N 5.625 128.194 122.820 -0.419 0.000 2.350 117 A HA 0.428 4.748 4.320 0.001 0.000 0.293 117 A C 0.319 177.843 177.584 -0.098 0.000 1.231 117 A CA -0.313 51.601 52.037 -0.205 0.000 0.883 117 A CB 0.028 18.895 19.000 -0.222 0.000 1.133 117 A HN 0.827 nan 8.150 nan 0.000 0.533 118 V N 2.588 122.575 119.914 0.121 0.000 2.323 118 V HA -0.025 4.095 4.120 0.001 0.000 0.244 118 V C 1.572 177.717 176.094 0.084 0.000 1.041 118 V CA 2.293 64.701 62.300 0.180 0.000 1.025 118 V CB -0.915 30.998 31.823 0.150 0.000 0.656 118 V HN 1.026 nan 8.190 nan 0.000 0.451 119 T N -4.504 110.076 114.554 0.043 0.000 2.812 119 T HA 0.418 4.768 4.350 0.001 0.000 0.294 119 T C -2.488 172.213 174.700 0.001 0.000 1.159 119 T CA -1.412 60.702 62.100 0.023 0.000 1.008 119 T CB 1.472 70.361 68.868 0.035 0.000 1.289 119 T HN -0.055 nan 8.240 nan 0.000 0.514 120 P HA 0.059 nan 4.420 nan 0.000 0.223 120 P C 0.505 177.805 177.300 -0.001 0.000 1.144 120 P CA 1.001 64.095 63.100 -0.010 0.000 0.783 120 P CB -0.193 31.506 31.700 -0.002 0.000 0.771 121 N N -2.024 116.688 118.700 0.020 0.000 2.220 121 N HA 0.106 4.846 4.740 0.001 0.000 0.195 121 N C -0.668 174.867 175.510 0.041 0.000 1.123 121 N CA 0.006 53.079 53.050 0.037 0.000 0.874 121 N CB 0.755 39.282 38.487 0.067 0.000 0.995 121 N HN -0.107 nan 8.380 nan 0.000 0.498 122 V N 1.007 120.940 119.914 0.032 0.000 2.577 122 V HA 0.350 4.471 4.120 0.001 0.000 0.303 122 V C -1.098 175.015 176.094 0.031 0.000 1.042 122 V CA -0.910 61.415 62.300 0.042 0.000 0.872 122 V CB 2.002 33.861 31.823 0.060 0.000 0.998 122 V HN -0.001 nan 8.190 nan 0.000 0.423 123 D N 3.726 124.136 120.400 0.017 0.000 2.342 123 D HA 0.663 5.304 4.640 0.001 0.000 0.243 123 D C -0.467 175.871 176.300 0.063 0.000 1.019 123 D CA -0.291 53.724 54.000 0.025 0.000 0.864 123 D CB 2.696 43.471 40.800 -0.043 0.000 1.315 123 D HN 0.290 nan 8.370 nan 0.000 0.468 124 L N 0.872 122.164 121.223 0.115 0.000 2.375 124 L HA 0.459 4.800 4.340 0.001 0.000 0.268 124 L C 0.030 176.972 176.870 0.120 0.000 1.058 124 L CA -0.587 54.319 54.840 0.110 0.000 0.803 124 L CB 1.141 43.271 42.059 0.119 0.000 1.212 124 L HN 0.227 nan 8.230 nan 0.000 0.451 125 D N 1.246 121.715 120.400 0.115 0.000 2.890 125 D HA 0.533 5.173 4.640 0.001 0.000 0.233 125 D C -1.510 174.884 176.300 0.158 0.000 1.306 125 D CA -0.257 53.836 54.000 0.155 0.000 0.929 125 D CB 2.241 43.112 40.800 0.118 0.000 1.512 125 D HN 0.564 nan 8.370 nan 0.000 0.568 126 A N 2.460 125.381 122.820 0.169 0.000 2.291 126 A HA 0.797 5.118 4.320 0.001 0.000 0.311 126 A C 0.111 177.784 177.584 0.148 0.000 1.224 126 A CA -0.271 51.844 52.037 0.130 0.000 0.821 126 A CB 1.295 20.346 19.000 0.084 0.000 1.172 126 A HN 0.479 nan 8.150 nan 0.000 0.494 127 G N 0.079 108.983 108.800 0.173 0.000 2.605 127 G HA2 0.549 4.509 3.960 0.001 0.000 0.296 127 G HA3 0.549 4.509 3.960 0.001 0.000 0.296 127 G C -1.746 173.287 174.900 0.221 0.000 1.304 127 G CA -0.498 44.720 45.100 0.198 0.000 0.941 127 G HN 0.766 nan 8.290 nan 0.000 0.475 128 Y N 0.939 121.284 120.300 0.074 0.000 2.341 128 Y HA 0.696 5.246 4.550 0.001 0.000 0.338 128 Y C 0.101 176.078 175.900 0.128 0.000 0.965 128 Y CA -1.072 57.083 58.100 0.091 0.000 1.108 128 Y CB 1.321 39.815 38.460 0.056 0.000 1.180 128 Y HN 0.418 nan 8.280 nan 0.000 0.458 129 R N 5.009 125.223 120.500 -0.477 0.000 2.637 129 R HA 0.337 4.677 4.340 0.001 0.000 0.291 129 R C -2.036 173.867 176.300 -0.661 0.000 0.963 129 R CA -1.146 54.709 56.100 -0.408 0.000 0.901 129 R CB 2.372 32.580 30.300 -0.153 0.000 1.160 129 R HN 0.747 nan 8.270 nan 0.000 0.457 130 Y N 2.210 122.218 120.300 -0.487 0.000 2.350 130 Y HA 0.374 4.925 4.550 0.001 0.000 0.338 130 Y C -1.137 174.718 175.900 -0.075 0.000 0.961 130 Y CA -0.741 57.211 58.100 -0.248 0.000 1.100 130 Y CB 1.554 39.985 38.460 -0.049 0.000 1.179 130 Y HN 0.476 nan 8.280 nan 0.000 0.454 131 N N 5.385 123.742 118.700 -0.572 0.000 2.354 131 N HA 0.094 4.835 4.740 0.001 0.000 0.287 131 N C -1.934 173.301 175.510 -0.459 0.000 1.016 131 N CA -0.563 52.270 53.050 -0.362 0.000 0.871 131 N CB 1.695 40.039 38.487 -0.237 0.000 1.299 131 N HN 0.711 nan 8.380 nan 0.000 0.482 132 Y N 3.146 123.278 120.300 -0.280 0.000 2.556 132 Y HA 0.296 4.846 4.550 0.001 0.000 0.352 132 Y C 1.062 176.896 175.900 -0.110 0.000 1.006 132 Y CA -0.065 57.936 58.100 -0.166 0.000 1.277 132 Y CB 0.100 38.548 38.460 -0.019 0.000 1.136 132 Y HN 0.568 nan 8.280 nan 0.000 0.523 133 I N 4.753 124.952 120.570 -0.618 0.000 3.427 133 I HA 0.108 4.279 4.170 0.001 0.000 0.288 133 I C 1.709 177.534 176.117 -0.486 0.000 1.249 133 I CA 0.709 61.763 61.300 -0.411 0.000 1.421 133 I CB -0.511 37.299 38.000 -0.317 0.000 1.086 133 I HN 0.952 nan 8.210 nan 0.000 0.448 134 G N 1.712 109.909 108.800 -1.006 0.000 2.536 134 G HA2 -0.299 3.661 3.960 0.001 0.000 0.280 134 G HA3 -0.299 3.661 3.960 0.001 0.000 0.280 134 G C -0.185 174.562 174.900 -0.256 0.000 1.152 134 G CA -0.169 44.595 45.100 -0.561 0.000 0.970 134 G HN 0.198 nan 8.290 nan 0.000 0.549 135 K N 0.396 120.735 120.400 -0.103 0.000 2.316 135 K HA 0.650 4.971 4.320 0.001 0.000 0.267 135 K C -0.301 176.256 176.600 -0.072 0.000 1.025 135 K CA -0.301 55.944 56.287 -0.072 0.000 0.896 135 K CB 1.833 34.321 32.500 -0.019 0.000 1.124 135 K HN 0.583 nan 8.250 nan 0.000 0.451 136 V N 3.874 123.732 119.914 -0.094 0.000 2.293 136 V HA 0.164 4.285 4.120 0.001 0.000 0.275 136 V C -0.013 176.042 176.094 -0.065 0.000 1.021 136 V CA -1.125 61.127 62.300 -0.079 0.000 0.815 136 V CB 0.285 32.041 31.823 -0.112 0.000 1.025 136 V HN 0.954 nan 8.190 nan 0.000 0.448 137 N N 4.745 123.422 118.700 -0.037 0.000 2.684 137 N HA -0.303 4.437 4.740 0.001 0.000 0.284 137 N C 0.513 175.999 175.510 -0.039 0.000 1.067 137 N CA 1.428 54.462 53.050 -0.027 0.000 0.791 137 N CB -0.433 38.045 38.487 -0.015 0.000 0.934 137 N HN 0.923 nan 8.380 nan 0.000 0.566 138 T N -1.636 112.896 114.554 -0.036 0.000 11.748 138 T HA -0.197 4.153 4.350 0.001 0.000 0.376 138 T C 0.080 174.751 174.700 -0.048 0.000 1.737 138 T CA 0.878 62.956 62.100 -0.036 0.000 2.865 138 T CB -1.056 67.791 68.868 -0.034 0.000 2.337 138 T HN 0.412 nan 8.240 nan 0.000 0.513 139 V N 3.588 123.457 119.914 -0.074 0.000 2.637 139 V HA 0.353 4.473 4.120 0.001 0.000 0.296 139 V C 0.479 176.522 176.094 -0.086 0.000 1.046 139 V CA 0.451 62.696 62.300 -0.092 0.000 1.066 139 V CB 1.175 32.910 31.823 -0.146 0.000 0.968 139 V HN 0.296 nan 8.190 nan 0.000 0.483 140 K N 3.245 123.605 120.400 -0.067 0.000 2.123 140 K HA 0.420 4.741 4.320 0.001 0.000 0.248 140 K C 0.423 176.988 176.600 -0.058 0.000 0.969 140 K CA -0.728 55.533 56.287 -0.044 0.000 0.882 140 K CB 0.616 33.110 32.500 -0.009 0.000 1.080 140 K HN 0.716 nan 8.250 nan 0.000 0.441 141 N N -0.322 118.358 118.700 -0.034 0.000 2.727 141 N HA -0.168 4.572 4.740 0.001 0.000 0.249 141 N C -0.759 174.654 175.510 -0.161 0.000 1.048 141 N CA 0.423 53.463 53.050 -0.016 0.000 0.714 141 N CB -1.593 36.946 38.487 0.088 0.000 0.959 141 N HN 0.170 nan 8.380 nan 0.000 0.544 142 V N 0.869 120.605 119.914 -0.297 0.000 2.572 142 V HA 0.230 4.350 4.120 0.001 0.000 0.291 142 V C 1.077 176.905 176.094 -0.444 0.000 1.039 142 V CA 0.225 62.328 62.300 -0.328 0.000 1.055 142 V CB 1.025 32.659 31.823 -0.315 0.000 0.969 142 V HN 0.433 nan 8.190 nan 0.000 0.482 143 R N 2.989 123.293 120.500 -0.326 0.000 2.663 143 R HA 0.729 5.070 4.340 0.001 0.000 0.267 143 R C -1.347 174.766 176.300 -0.312 0.000 1.038 143 R CA -0.554 55.331 56.100 -0.357 0.000 0.886 143 R CB 2.153 32.324 30.300 -0.216 0.000 1.249 143 R HN 0.688 nan 8.270 nan 0.000 0.463 144 S N 0.266 115.725 115.700 -0.402 0.000 2.549 144 S HA 0.771 5.241 4.470 0.001 0.000 0.280 144 S C -0.531 173.942 174.600 -0.212 0.000 1.109 144 S CA -0.512 57.531 58.200 -0.263 0.000 0.905 144 S CB 2.049 65.093 63.200 -0.261 0.000 1.081 144 S HN 0.958 nan 8.310 nan 0.000 0.477 145 G N 0.646 109.447 108.800 0.001 0.000 2.461 145 G HA2 0.652 4.613 3.960 0.001 0.000 0.323 145 G HA3 0.652 4.613 3.960 0.001 0.000 0.323 145 G C -1.371 173.584 174.900 0.092 0.000 1.229 145 G CA -0.743 44.418 45.100 0.103 0.000 0.941 145 G HN 0.719 nan 8.290 nan 0.000 0.477 146 E N 1.153 121.347 120.200 -0.011 0.000 2.246 146 E HA 0.380 4.730 4.350 0.001 0.000 0.266 146 E C -1.064 175.628 176.600 0.152 0.000 0.880 146 E CA -0.537 55.913 56.400 0.082 0.000 0.762 146 E CB 2.906 32.616 29.700 0.016 0.000 1.180 146 E HN 0.262 nan 8.360 nan 0.000 0.416 147 L N 2.742 124.108 121.223 0.238 0.000 2.296 147 L HA 0.519 4.860 4.340 0.001 0.000 0.286 147 L C -0.344 176.640 176.870 0.189 0.000 1.023 147 L CA -0.253 54.728 54.840 0.234 0.000 0.812 147 L CB 1.328 43.508 42.059 0.203 0.000 1.223 147 L HN 0.635 nan 8.230 nan 0.000 0.421 148 S N 2.656 118.454 115.700 0.163 0.000 2.697 148 S HA 0.964 5.435 4.470 0.001 0.000 0.289 148 S C -0.981 173.695 174.600 0.127 0.000 1.149 148 S CA -0.678 57.607 58.200 0.141 0.000 0.850 148 S CB 2.412 65.690 63.200 0.129 0.000 1.151 148 S HN 0.716 nan 8.310 nan 0.000 0.491 149 A N -0.147 122.741 122.820 0.113 0.000 2.465 149 A HA 0.914 5.235 4.320 0.001 0.000 0.292 149 A C -0.129 177.510 177.584 0.092 0.000 1.041 149 A CA -0.197 51.899 52.037 0.098 0.000 0.718 149 A CB 1.046 20.095 19.000 0.081 0.000 1.266 149 A HN 1.863 nan 8.150 nan 0.000 0.403 150 G N -0.365 108.489 108.800 0.090 0.000 2.687 150 G HA2 0.686 4.646 3.960 0.001 0.000 0.291 150 G HA3 0.686 4.646 3.960 0.001 0.000 0.291 150 G C -1.628 173.318 174.900 0.076 0.000 1.420 150 G CA -0.390 44.760 45.100 0.084 0.000 0.796 150 G HN 1.316 nan 8.290 nan 0.000 0.485 151 V N -0.028 119.932 119.914 0.076 0.000 2.656 151 V HA 0.756 4.876 4.120 0.001 0.000 0.307 151 V C -0.167 175.974 176.094 0.078 0.000 1.051 151 V CA -0.925 61.418 62.300 0.072 0.000 0.893 151 V CB 1.800 33.667 31.823 0.073 0.000 0.999 151 V HN 0.847 nan 8.190 nan 0.000 0.426 152 R N 2.502 123.035 120.500 0.055 0.000 2.561 152 R HA 0.774 5.114 4.340 0.001 0.000 0.297 152 R C -2.136 174.207 176.300 0.071 0.000 0.969 152 R CA -0.428 55.701 56.100 0.048 0.000 0.879 152 R CB 2.209 32.441 30.300 -0.113 0.000 1.178 152 R HN 0.559 nan 8.270 nan 0.000 0.445 153 V N 6.369 126.383 119.914 0.167 0.000 2.326 153 V HA 0.230 4.350 4.120 0.001 0.000 0.281 153 V C -0.280 175.980 176.094 0.277 0.000 1.015 153 V CA -0.838 61.580 62.300 0.195 0.000 0.823 153 V CB 1.448 33.402 31.823 0.218 0.000 1.009 153 V HN 0.677 nan 8.190 nan 0.000 0.436 154 K N 5.969 126.467 120.400 0.164 0.000 2.219 154 K HA 0.350 4.670 4.320 0.001 0.000 0.280 154 K C -0.342 176.347 176.600 0.149 0.000 1.104 154 K CA -0.193 56.170 56.287 0.126 0.000 0.925 154 K CB 0.415 32.935 32.500 0.033 0.000 1.261 154 K HN 0.500 nan 8.250 nan 0.000 0.445 155 F N 0.000 120.050 119.950 0.167 0.000 2.286 155 F HA 0.000 4.528 4.527 0.001 0.000 0.279 155 F CA 0.000 58.075 58.000 0.124 0.000 1.383 155 F CB 0.000 39.058 39.000 0.097 0.000 1.145 155 F HN 0.000 nan 8.300 nan 0.000 0.574