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 2b4y_1_A DATA FIRST_RESID 36 DATA SEQUENCE PSSSXADFRK FFAKAKHIVI ISGAGVSAES GVXXXXXXXG YWRKWQAQDL DATA SEQUENCE ATPLAFAHNP SRVWEFYHYR REVXGSKEPN AGHRAIAECE TRLGKQGRRV DATA SEQUENCE VVITQNIDEL HRKAGTKNLL EIHGSLFKTR CTSCGVVAEN YKSPICPALS DATA SEQUENCE GKGAPEPGTQ DASIPVEKLP RCEEAGCGGL LRPHVVWFGE NLDPAILEEV DATA SEQUENCE DRELAHCDLC LVVGTSSVVY PAAXFAPQVA ARGVPVAEFN TETTPATNRF DATA SEQUENCE RFHFQGPCGT TLPEALA 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 36 P HA 0.000 nan 4.420 nan 0.000 0.216 36 P C 0.000 177.244 177.300 -0.093 0.000 1.155 36 P CA 0.000 63.034 63.100 -0.110 0.000 0.800 36 P CB 0.000 31.657 31.700 -0.072 0.000 0.726 37 S N 0.541 116.156 115.700 -0.141 0.000 2.617 37 S HA 0.521 4.992 4.470 0.001 0.000 0.269 37 S C 0.763 175.402 174.600 0.064 0.000 1.292 37 S CA 0.355 58.554 58.200 -0.002 0.000 1.010 37 S CB 0.397 63.620 63.200 0.037 0.000 0.944 37 S HN 0.567 nan 8.310 nan 0.000 0.536 38 S N 1.775 117.554 115.700 0.131 0.000 2.664 38 S HA 0.275 4.746 4.470 0.001 0.000 0.245 38 S C 0.457 175.315 174.600 0.430 0.000 1.019 38 S CA -0.528 57.764 58.200 0.154 0.000 0.996 38 S CB -0.032 63.252 63.200 0.140 0.000 0.878 38 S HN 0.594 nan 8.310 nan 0.000 0.493 42 D N -0.165 120.313 120.400 0.129 0.000 2.144 42 D HA -0.020 4.620 4.640 0.001 0.000 0.200 42 D C 1.510 177.862 176.300 0.088 0.000 0.978 42 D CA 1.486 55.567 54.000 0.136 0.000 0.833 42 D CB -0.323 40.698 40.800 0.368 0.000 0.961 42 D HN 0.427 nan 8.370 nan 0.000 0.470 43 F N 2.221 122.049 119.950 -0.203 0.000 2.069 43 F HA -0.219 4.308 4.527 0.001 0.000 0.298 43 F C 2.060 177.873 175.800 0.022 0.000 1.113 43 F CA 1.398 59.207 58.000 -0.318 0.000 1.214 43 F CB 0.063 38.816 39.000 -0.413 0.000 0.978 43 F HN -0.212 nan 8.300 nan 0.000 0.474 44 R N 0.962 121.471 120.500 0.014 0.000 2.127 44 R HA -0.141 4.199 4.340 0.001 0.000 0.238 44 R C 2.095 178.373 176.300 -0.036 0.000 1.134 44 R CA 1.310 57.421 56.100 0.019 0.000 0.975 44 R CB -0.971 29.383 30.300 0.090 0.000 0.865 44 R HN 0.360 nan 8.270 nan 0.000 0.447 45 K N -0.456 119.882 120.400 -0.104 0.000 2.026 45 K HA -0.080 4.240 4.320 0.001 0.000 0.208 45 K C 1.975 178.478 176.600 -0.161 0.000 1.048 45 K CA 1.412 57.596 56.287 -0.171 0.000 0.929 45 K CB -0.232 32.097 32.500 -0.284 0.000 0.713 45 K HN 0.010 nan 8.250 nan 0.000 0.439 46 F N -0.129 119.781 119.950 -0.067 0.000 2.102 46 F HA -0.165 4.363 4.527 0.001 0.000 0.298 46 F C 2.149 177.867 175.800 -0.136 0.000 1.105 46 F CA 0.932 58.884 58.000 -0.079 0.000 1.239 46 F CB -0.763 38.214 39.000 -0.039 0.000 0.991 46 F HN -0.004 nan 8.300 nan 0.000 0.474 47 F N 0.882 120.670 119.950 -0.270 0.000 2.216 47 F HA -0.103 4.425 4.527 0.001 0.000 0.300 47 F C 2.243 177.974 175.800 -0.116 0.000 1.085 47 F CA 1.003 58.828 58.000 -0.291 0.000 1.326 47 F CB -0.713 38.003 39.000 -0.472 0.000 1.027 47 F HN -0.079 nan 8.300 nan 0.000 0.497 48 A N -0.291 122.422 122.820 -0.178 0.000 2.067 48 A HA -0.118 4.202 4.320 0.001 0.000 0.219 48 A C 2.014 179.479 177.584 -0.199 0.000 1.158 48 A CA 1.580 53.482 52.037 -0.226 0.000 0.661 48 A CB -0.435 18.506 19.000 -0.098 0.000 0.801 48 A HN 0.494 nan 8.150 nan 0.000 0.452 49 K N -0.744 119.583 120.400 -0.120 0.000 2.380 49 K HA 0.387 4.708 4.320 0.001 0.000 0.198 49 K C 0.485 177.061 176.600 -0.039 0.000 1.070 49 K CA 0.398 56.648 56.287 -0.061 0.000 1.040 49 K CB 0.529 33.026 32.500 -0.004 0.000 0.903 49 K HN 0.291 nan 8.250 nan 0.000 0.549 50 A N 1.993 124.783 122.820 -0.050 0.000 2.522 50 A HA 0.012 4.332 4.320 0.001 0.000 0.256 50 A C 0.637 178.211 177.584 -0.018 0.000 1.086 50 A CA 0.247 52.283 52.037 -0.002 0.000 0.763 50 A CB 0.195 19.214 19.000 0.032 0.000 1.024 50 A HN 0.199 nan 8.150 nan 0.000 0.502 51 K N 0.314 120.731 120.400 0.028 0.000 2.305 51 K HA -0.018 4.303 4.320 0.001 0.000 0.199 51 K C 0.250 176.904 176.600 0.091 0.000 1.047 51 K CA 1.062 57.369 56.287 0.034 0.000 0.976 51 K CB 0.085 32.616 32.500 0.052 0.000 0.765 51 K HN 0.898 nan 8.250 nan 0.000 0.474 52 H N -0.238 118.834 119.070 0.004 0.000 3.275 52 H HA 0.279 4.836 4.556 0.001 0.000 0.326 52 H C -1.442 173.906 175.328 0.033 0.000 1.096 52 H CA -0.587 55.471 56.048 0.016 0.000 1.579 52 H CB 0.506 30.283 29.762 0.024 0.000 1.834 52 H HN -0.099 nan 8.280 nan 0.000 0.510 53 I N 5.687 126.432 120.570 0.292 0.000 2.336 53 I HA 0.222 4.393 4.170 0.001 0.000 0.292 53 I C -0.264 175.978 176.117 0.208 0.000 0.991 53 I CA -0.905 60.524 61.300 0.215 0.000 1.227 53 I CB 1.672 39.801 38.000 0.216 0.000 1.366 53 I HN 0.249 nan 8.210 nan 0.000 0.466 54 V N 7.705 127.692 119.914 0.121 0.000 2.427 54 V HA 0.427 4.548 4.120 0.001 0.000 0.286 54 V C 0.059 176.187 176.094 0.058 0.000 1.034 54 V CA -0.445 61.901 62.300 0.075 0.000 0.893 54 V CB 1.759 33.586 31.823 0.007 0.000 0.982 54 V HN 0.468 nan 8.190 nan 0.000 0.452 55 I N 6.097 126.687 120.570 0.032 0.000 2.382 55 I HA 0.449 4.620 4.170 0.001 0.000 0.285 55 I C -0.470 175.647 176.117 0.001 0.000 1.007 55 I CA -0.289 61.019 61.300 0.012 0.000 1.142 55 I CB 1.538 39.526 38.000 -0.019 0.000 1.289 55 I HN 0.422 nan 8.210 nan 0.000 0.453 56 I N 6.052 126.641 120.570 0.032 0.000 2.325 56 I HA 0.221 4.392 4.170 0.001 0.000 0.291 56 I C 0.431 176.586 176.117 0.063 0.000 1.019 56 I CA 0.157 61.496 61.300 0.064 0.000 1.302 56 I CB 1.163 39.227 38.000 0.106 0.000 1.401 56 I HN 0.613 nan 8.210 nan 0.000 0.485 57 S N 4.239 119.985 115.700 0.077 0.000 2.566 57 S HA 0.933 5.403 4.470 0.001 0.000 0.298 57 S C -0.295 174.380 174.600 0.127 0.000 1.083 57 S CA -0.634 57.640 58.200 0.124 0.000 0.978 57 S CB 2.218 65.566 63.200 0.247 0.000 1.073 57 S HN 0.724 nan 8.310 nan 0.000 0.491 58 G N -0.114 108.757 108.800 0.119 0.000 3.222 58 G HA2 0.655 4.616 3.960 0.001 0.000 0.263 58 G HA3 0.655 4.616 3.960 0.001 0.000 0.263 58 G C 0.731 175.694 174.900 0.105 0.000 1.312 58 G CA -0.364 44.803 45.100 0.111 0.000 0.934 58 G HN 1.142 nan 8.290 nan 0.000 0.577 59 A N -0.794 122.084 122.820 0.096 0.000 2.019 59 A HA 0.134 4.455 4.320 0.001 0.000 0.219 59 A C 2.473 180.096 177.584 0.065 0.000 1.164 59 A CA 2.412 54.500 52.037 0.086 0.000 0.644 59 A CB -0.988 18.063 19.000 0.084 0.000 0.805 59 A HN 1.282 nan 8.150 nan 0.000 0.449 60 G N -0.867 107.967 108.800 0.058 0.000 2.450 60 G HA2 -0.138 3.823 3.960 0.001 0.000 0.220 60 G HA3 -0.138 3.823 3.960 0.001 0.000 0.220 60 G C 1.495 176.393 174.900 -0.003 0.000 1.130 60 G CA 1.042 46.164 45.100 0.038 0.000 0.760 60 G HN 0.402 nan 8.290 nan 0.000 0.557 61 V N 0.672 120.574 119.914 -0.020 0.000 2.759 61 V HA -0.064 4.057 4.120 0.001 0.000 0.256 61 V C 2.446 178.385 176.094 -0.258 0.000 1.080 61 V CA 2.255 64.464 62.300 -0.153 0.000 1.101 61 V CB 0.049 31.805 31.823 -0.111 0.000 0.698 61 V HN 0.340 nan 8.190 nan 0.000 0.477 62 S N -0.549 115.132 115.700 -0.032 0.000 2.540 62 S HA 0.304 4.775 4.470 0.001 0.000 0.218 62 S C 1.942 176.580 174.600 0.063 0.000 0.977 62 S CA 0.500 58.761 58.200 0.101 0.000 0.918 62 S CB 0.531 63.821 63.200 0.150 0.000 0.806 62 S HN 0.668 nan 8.310 nan 0.000 0.496 63 A N 2.475 125.310 122.820 0.024 0.000 1.908 63 A HA -0.168 4.152 4.320 0.001 0.000 0.218 63 A C 1.798 179.398 177.584 0.027 0.000 1.181 63 A CA 1.387 53.442 52.037 0.031 0.000 0.627 63 A CB -0.439 18.576 19.000 0.025 0.000 0.818 63 A HN 0.531 nan 8.150 nan 0.000 0.445 64 E N 0.022 120.226 120.200 0.006 0.000 2.511 64 E HA 0.036 4.386 4.350 0.001 0.000 0.196 64 E C 1.177 177.796 176.600 0.032 0.000 1.066 64 E CA 0.490 56.895 56.400 0.009 0.000 0.871 64 E CB 0.039 29.729 29.700 -0.017 0.000 0.863 64 E HN 0.504 nan 8.360 nan 0.000 0.520 65 S N -0.249 115.486 115.700 0.059 0.000 2.556 65 S HA 0.146 4.616 4.470 0.001 0.000 0.216 65 S C 1.158 175.789 174.600 0.051 0.000 0.970 65 S CA 0.406 58.648 58.200 0.071 0.000 0.912 65 S CB 0.796 64.066 63.200 0.117 0.000 0.790 65 S HN 0.477 nan 8.310 nan 0.000 0.504 66 G N 1.500 110.329 108.800 0.048 0.000 2.225 66 G HA2 -0.214 3.747 3.960 0.001 0.000 0.264 66 G HA3 -0.214 3.747 3.960 0.001 0.000 0.264 66 G C 0.002 174.933 174.900 0.052 0.000 1.060 66 G CA 0.254 45.383 45.100 0.048 0.000 0.833 66 G HN 0.386 nan 8.290 nan 0.000 0.498 76 Y N -0.937 119.441 120.300 0.129 0.000 2.420 76 Y HA 0.626 5.177 4.550 0.001 0.000 0.334 76 Y C -0.552 175.486 175.900 0.229 0.000 1.094 76 Y CA -0.433 57.747 58.100 0.132 0.000 1.126 76 Y CB 2.253 40.731 38.460 0.029 0.000 1.217 76 Y HN 0.645 nan 8.280 nan 0.000 0.462 77 W N 6.558 127.967 121.300 0.181 0.000 2.362 77 W HA 0.553 5.214 4.660 0.001 0.000 0.316 77 W C -0.060 176.561 176.519 0.170 0.000 1.024 77 W CA -0.878 56.568 57.345 0.168 0.000 1.270 77 W CB 0.372 29.975 29.460 0.237 0.000 1.273 77 W HN 0.760 nan 8.180 nan 0.000 0.424 78 R N 2.458 122.750 120.500 -0.346 0.000 3.923 78 R HA -0.344 3.997 4.340 0.001 0.000 0.400 78 R C 1.284 177.375 176.300 -0.348 0.000 0.241 78 R CA 2.102 57.925 56.100 -0.462 0.000 1.284 78 R CB -1.043 28.839 30.300 -0.697 0.000 1.006 78 R HN 0.695 nan 8.270 nan 0.000 0.559 79 K N 0.506 120.439 120.400 -0.778 0.000 2.417 79 K HA 0.144 4.465 4.320 0.001 0.000 0.196 79 K C 0.043 176.332 176.600 -0.517 0.000 1.023 79 K CA 0.295 56.126 56.287 -0.761 0.000 1.122 79 K CB 0.394 32.317 32.500 -0.962 0.000 0.850 79 K HN 0.208 nan 8.250 nan 0.000 0.521 80 W N 1.695 123.111 121.300 0.193 0.000 2.719 80 W HA 0.411 5.071 4.660 -0.001 0.000 0.352 80 W C -0.081 176.365 176.519 -0.123 0.000 1.085 80 W CA -0.904 56.475 57.345 0.056 0.000 1.187 80 W CB 1.045 30.500 29.460 -0.009 0.000 1.417 80 W HN -0.038 nan 8.180 nan 0.000 0.557 81 Q N -0.016 119.748 119.800 -0.061 0.000 2.333 81 Q HA 0.489 4.829 4.340 0.001 0.000 0.266 81 Q C 1.090 176.987 176.000 -0.172 0.000 1.053 81 Q CA -0.464 55.192 55.803 -0.244 0.000 0.890 81 Q CB 2.109 30.603 28.738 -0.407 0.000 1.337 81 Q HN 0.550 nan 8.270 nan 0.000 0.474 82 A N 0.755 123.510 122.820 -0.109 0.000 1.917 82 A HA -0.275 4.045 4.320 0.001 0.000 0.219 82 A C 1.878 179.457 177.584 -0.010 0.000 1.182 82 A CA 2.189 54.218 52.037 -0.013 0.000 0.633 82 A CB -0.698 18.434 19.000 0.221 0.000 0.819 82 A HN 0.808 nan 8.150 nan 0.000 0.448 83 Q N -0.414 119.292 119.800 -0.156 0.000 2.291 83 Q HA -0.199 4.142 4.340 0.001 0.000 0.206 83 Q C 0.338 176.153 176.000 -0.309 0.000 0.976 83 Q CA 1.751 57.264 55.803 -0.483 0.000 0.875 83 Q CB -0.512 27.842 28.738 -0.640 0.000 0.927 83 Q HN 0.677 nan 8.270 nan 0.000 0.450 84 D N 0.179 120.458 120.400 -0.202 0.000 2.348 84 D HA 0.123 4.764 4.640 0.001 0.000 0.211 84 D C 1.588 177.703 176.300 -0.308 0.000 0.998 84 D CA 0.375 54.270 54.000 -0.175 0.000 0.873 84 D CB 0.433 41.238 40.800 0.008 0.000 0.925 84 D HN 0.308 nan 8.370 nan 0.000 0.524 85 L N -0.066 120.942 121.223 -0.358 0.000 2.694 85 L HA 0.253 4.593 4.340 0.001 0.000 0.228 85 L C 1.334 177.944 176.870 -0.433 0.000 1.048 85 L CA 0.165 54.720 54.840 -0.476 0.000 0.887 85 L CB 0.316 41.900 42.059 -0.790 0.000 1.265 85 L HN -0.216 nan 8.230 nan 0.000 0.492 86 A N 1.133 123.787 122.820 -0.276 0.000 3.135 86 A HA 0.461 4.782 4.320 0.001 0.000 0.253 86 A C 0.258 177.532 177.584 -0.518 0.000 1.638 86 A CA 0.168 51.971 52.037 -0.390 0.000 1.295 86 A CB -1.207 17.935 19.000 0.237 0.000 1.106 86 A HN 0.308 nan 8.150 nan 0.000 0.648 87 T N -3.340 110.722 114.554 -0.819 0.000 2.909 87 T HA 0.598 4.948 4.350 0.001 0.000 0.299 87 T C -2.434 171.953 174.700 -0.523 0.000 1.073 87 T CA -1.622 60.225 62.100 -0.421 0.000 0.999 87 T CB 2.232 70.992 68.868 -0.181 0.000 1.098 87 T HN -0.020 nan 8.240 nan 0.000 0.477 88 P HA -0.022 nan 4.420 nan 0.000 0.218 88 P C 1.640 178.925 177.300 -0.025 0.000 1.149 88 P CA 0.335 63.515 63.100 0.134 0.000 0.817 88 P CB 0.077 31.910 31.700 0.221 0.000 0.785 89 L N -0.086 121.055 121.223 -0.138 0.000 2.046 89 L HA -0.098 4.243 4.340 0.001 0.000 0.208 89 L C 2.556 179.193 176.870 -0.388 0.000 1.077 89 L CA 1.941 56.600 54.840 -0.303 0.000 0.747 89 L CB -1.390 40.517 42.059 -0.254 0.000 0.896 89 L HN -0.098 nan 8.230 nan 0.000 0.432 90 A N -1.120 121.529 122.820 -0.284 0.000 1.877 90 A HA -0.289 4.032 4.320 0.001 0.000 0.216 90 A C 2.267 179.742 177.584 -0.180 0.000 1.186 90 A CA 1.943 53.829 52.037 -0.253 0.000 0.620 90 A CB -1.158 17.643 19.000 -0.331 0.000 0.822 90 A HN 0.489 nan 8.150 nan 0.000 0.443 91 F N 0.882 120.621 119.950 -0.352 0.000 2.171 91 F HA -0.041 4.487 4.527 0.002 0.000 0.300 91 F C 2.496 178.265 175.800 -0.050 0.000 1.090 91 F CA 1.093 58.980 58.000 -0.187 0.000 1.293 91 F CB -0.320 38.598 39.000 -0.137 0.000 1.013 91 F HN 0.245 nan 8.300 nan 0.000 0.486 92 A N -0.708 122.100 122.820 -0.020 0.000 1.933 92 A HA -0.201 4.120 4.320 0.001 0.000 0.218 92 A C 1.934 179.512 177.584 -0.010 0.000 1.175 92 A CA 1.924 53.931 52.037 -0.050 0.000 0.628 92 A CB -0.986 17.975 19.000 -0.065 0.000 0.814 92 A HN 0.534 nan 8.150 nan 0.000 0.444 93 H N -1.296 117.720 119.070 -0.089 0.000 2.384 93 H HA 0.102 4.659 4.556 0.002 0.000 0.300 93 H C 0.356 175.618 175.328 -0.110 0.000 1.057 93 H CA 1.119 57.115 56.048 -0.086 0.000 1.370 93 H CB 0.148 29.866 29.762 -0.073 0.000 1.417 93 H HN 0.398 nan 8.280 nan 0.000 0.527 94 N N 0.389 119.075 118.700 -0.023 0.000 2.752 94 N HA 0.079 4.820 4.740 0.001 0.000 0.260 94 N C -2.203 173.223 175.510 -0.139 0.000 1.562 94 N CA -1.447 51.561 53.050 -0.069 0.000 0.788 94 N CB 1.167 39.618 38.487 -0.059 0.000 1.192 94 N HN -0.003 nan 8.380 nan 0.000 0.503 95 P HA -0.128 nan 4.420 nan 0.000 0.218 95 P C 1.420 178.732 177.300 0.019 0.000 1.148 95 P CA 0.936 63.755 63.100 -0.467 0.000 0.822 95 P CB 0.495 31.824 31.700 -0.619 0.000 0.784 96 S N -0.353 115.386 115.700 0.065 0.000 2.356 96 S HA -0.174 4.297 4.470 0.001 0.000 0.223 96 S C 2.260 176.998 174.600 0.231 0.000 1.032 96 S CA 0.982 59.292 58.200 0.182 0.000 1.005 96 S CB -0.648 62.623 63.200 0.119 0.000 0.867 96 S HN 0.003 nan 8.310 nan 0.000 0.449 97 R N 0.219 120.803 120.500 0.140 0.000 2.092 97 R HA -0.035 4.306 4.340 0.001 0.000 0.231 97 R C 2.099 178.485 176.300 0.143 0.000 1.119 97 R CA 1.608 57.809 56.100 0.168 0.000 0.970 97 R CB -0.434 29.871 30.300 0.008 0.000 0.864 97 R HN 0.402 nan 8.270 nan 0.000 0.440 98 V N -0.278 119.697 119.914 0.101 0.000 2.358 98 V HA -0.238 3.882 4.120 0.001 0.000 0.246 98 V C 1.839 178.115 176.094 0.302 0.000 1.047 98 V CA 1.824 64.213 62.300 0.147 0.000 1.035 98 V CB -0.619 31.313 31.823 0.182 0.000 0.658 98 V HN 0.454 nan 8.190 nan 0.000 0.452 99 W N 0.610 122.131 121.300 0.367 0.000 2.338 99 W HA -0.181 4.479 4.660 0.000 0.000 0.304 99 W C 2.547 179.225 176.519 0.264 0.000 1.212 99 W CA 1.623 59.167 57.345 0.331 0.000 1.264 99 W CB -0.150 29.471 29.460 0.268 0.000 1.142 99 W HN 0.272 nan 8.180 nan 0.000 0.512 100 E N -0.680 119.811 120.200 0.486 0.000 2.085 100 E HA -0.276 4.075 4.350 0.001 0.000 0.194 100 E C 1.852 178.647 176.600 0.325 0.000 0.994 100 E CA 1.598 58.282 56.400 0.472 0.000 0.801 100 E CB -0.642 29.396 29.700 0.563 0.000 0.743 100 E HN 0.253 nan 8.360 nan 0.000 0.453 101 F N 0.555 120.302 119.950 -0.338 0.000 2.075 101 F HA -0.239 4.288 4.527 0.001 0.000 0.297 101 F C 1.817 177.298 175.800 -0.531 0.000 1.113 101 F CA 1.516 58.864 58.000 -1.088 0.000 1.218 101 F CB -0.593 37.542 39.000 -1.442 0.000 0.984 101 F HN -0.001 nan 8.300 nan 0.000 0.472 102 Y N -0.874 119.251 120.300 -0.291 0.000 2.242 102 Y HA -0.220 4.330 4.550 0.000 0.000 0.291 102 Y C 2.713 178.600 175.900 -0.021 0.000 1.137 102 Y CA 1.845 59.776 58.100 -0.283 0.000 1.181 102 Y CB -0.968 37.322 38.460 -0.283 0.000 0.989 102 Y HN 0.261 nan 8.280 nan 0.000 0.527 103 H N -0.956 118.282 119.070 0.281 0.000 2.319 103 H HA -0.299 4.257 4.556 0.001 0.000 0.297 103 H C 2.107 177.526 175.328 0.150 0.000 1.097 103 H CA 2.290 58.484 56.048 0.243 0.000 1.285 103 H CB -0.774 29.161 29.762 0.289 0.000 1.368 103 H HN 0.385 nan 8.280 nan 0.000 0.495 104 Y N 1.322 121.609 120.300 -0.023 0.000 2.128 104 Y HA -0.196 4.355 4.550 0.001 0.000 0.284 104 Y C 2.492 178.299 175.900 -0.156 0.000 1.154 104 Y CA 2.022 60.095 58.100 -0.045 0.000 1.149 104 Y CB -0.288 38.262 38.460 0.151 0.000 0.976 104 Y HN 0.135 nan 8.280 nan 0.000 0.505 105 R N -0.197 120.057 120.500 -0.410 0.000 2.081 105 R HA -0.134 4.206 4.340 0.001 0.000 0.235 105 R C 2.388 178.475 176.300 -0.354 0.000 1.131 105 R CA 1.658 57.466 56.100 -0.486 0.000 0.960 105 R CB -0.325 29.636 30.300 -0.565 0.000 0.856 105 R HN 0.342 nan 8.270 nan 0.000 0.436 106 R N 0.554 120.876 120.500 -0.297 0.000 2.083 106 R HA -0.128 4.213 4.340 0.001 0.000 0.237 106 R C 2.159 178.443 176.300 -0.027 0.000 1.137 106 R CA 1.303 57.273 56.100 -0.218 0.000 0.951 106 R CB -0.140 30.086 30.300 -0.123 0.000 0.851 106 R HN 0.203 nan 8.270 nan 0.000 0.434 107 E N 0.554 120.639 120.200 -0.191 0.000 2.072 107 E HA -0.061 4.290 4.350 0.001 0.000 0.191 107 E C 1.246 177.762 176.600 -0.142 0.000 0.985 107 E CA 0.476 56.781 56.400 -0.158 0.000 0.801 107 E CB -0.407 29.139 29.700 -0.257 0.000 0.750 107 E HN 0.034 nan 8.360 nan 0.000 0.452 111 S N 0.391 116.091 115.700 -0.001 0.000 2.496 111 S HA 0.268 4.738 4.470 0.001 0.000 0.224 111 S C 0.803 175.400 174.600 -0.005 0.000 0.996 111 S CA 0.414 58.611 58.200 -0.003 0.000 0.927 111 S CB 0.056 63.255 63.200 -0.001 0.000 0.774 111 S HN 0.136 nan 8.310 nan 0.000 0.524 112 K N 2.069 122.465 120.400 -0.007 0.000 2.143 112 K HA 0.458 4.779 4.320 0.001 0.000 0.272 112 K C -0.395 176.191 176.600 -0.024 0.000 1.001 112 K CA -0.242 56.041 56.287 -0.007 0.000 0.915 112 K CB 0.930 33.430 32.500 -0.001 0.000 1.047 112 K HN 0.277 nan 8.250 nan 0.000 0.458 113 E N 2.272 122.462 120.200 -0.016 0.000 2.195 113 E HA 0.370 4.720 4.350 0.001 0.000 0.271 113 E C -2.391 174.194 176.600 -0.024 0.000 0.923 113 E CA -2.445 53.939 56.400 -0.027 0.000 0.790 113 E CB 1.233 30.927 29.700 -0.009 0.000 1.155 113 E HN 0.215 nan 8.360 nan 0.000 0.402 114 P HA -0.012 nan 4.420 nan 0.000 0.266 114 P C -0.330 177.058 177.300 0.147 0.000 1.195 114 P CA -0.014 63.063 63.100 -0.038 0.000 0.768 114 P CB 0.461 32.096 31.700 -0.108 0.000 0.838 115 N N 1.030 119.936 118.700 0.343 0.000 2.566 115 N HA 0.406 5.147 4.740 0.001 0.000 0.299 115 N C 1.003 176.543 175.510 0.050 0.000 1.277 115 N CA -0.562 52.557 53.050 0.115 0.000 0.965 115 N CB -0.329 38.184 38.487 0.044 0.000 1.142 115 N HN 0.204 nan 8.380 nan 0.000 0.596 116 A N -1.015 121.802 122.820 -0.004 0.000 2.019 116 A HA 0.051 4.372 4.320 0.001 0.000 0.219 116 A C 1.995 179.545 177.584 -0.055 0.000 1.164 116 A CA 1.662 53.685 52.037 -0.023 0.000 0.644 116 A CB -1.716 17.266 19.000 -0.031 0.000 0.805 116 A HN 0.771 nan 8.150 nan 0.000 0.449 117 G N -0.795 107.938 108.800 -0.112 0.000 2.453 117 G HA2 -0.266 3.694 3.960 0.001 0.000 0.215 117 G HA3 -0.266 3.694 3.960 0.001 0.000 0.215 117 G C 1.488 176.310 174.900 -0.130 0.000 1.201 117 G CA 1.093 46.087 45.100 -0.176 0.000 0.784 117 G HN 0.661 nan 8.290 nan 0.000 0.545 118 H N 0.671 119.707 119.070 -0.057 0.000 2.319 118 H HA -0.018 4.539 4.556 0.001 0.000 0.299 118 H C 2.852 178.181 175.328 0.002 0.000 1.092 118 H CA 1.434 57.458 56.048 -0.041 0.000 1.302 118 H CB -0.159 29.534 29.762 -0.115 0.000 1.373 118 H HN 0.296 nan 8.280 nan 0.000 0.497 119 R N 0.401 120.970 120.500 0.116 0.000 2.096 119 R HA -0.057 4.284 4.340 0.001 0.000 0.235 119 R C 2.563 178.881 176.300 0.030 0.000 1.127 119 R CA 0.968 57.103 56.100 0.058 0.000 0.968 119 R CB -0.226 30.093 30.300 0.032 0.000 0.861 119 R HN 0.241 nan 8.270 nan 0.000 0.440 120 A N 1.134 123.952 122.820 -0.002 0.000 1.933 120 A HA -0.144 4.177 4.320 0.001 0.000 0.218 120 A C 2.120 179.694 177.584 -0.016 0.000 1.175 120 A CA 1.210 53.229 52.037 -0.030 0.000 0.628 120 A CB -0.399 18.547 19.000 -0.090 0.000 0.814 120 A HN 0.172 nan 8.150 nan 0.000 0.444 121 I N -0.322 120.249 120.570 0.001 0.000 2.202 121 I HA -0.249 3.921 4.170 0.001 0.000 0.242 121 I C 2.983 179.134 176.117 0.055 0.000 1.091 121 I CA 1.051 62.367 61.300 0.027 0.000 1.368 121 I CB -0.327 37.718 38.000 0.074 0.000 1.058 121 I HN 0.338 nan 8.210 nan 0.000 0.410 122 A N 0.489 123.356 122.820 0.078 0.000 1.883 122 A HA -0.254 4.066 4.320 0.001 0.000 0.217 122 A C 2.207 179.815 177.584 0.040 0.000 1.186 122 A CA 1.930 54.003 52.037 0.060 0.000 0.624 122 A CB -0.700 18.337 19.000 0.063 0.000 0.822 122 A HN 0.451 nan 8.150 nan 0.000 0.444 123 E N -1.049 119.173 120.200 0.036 0.000 2.085 123 E HA -0.220 4.130 4.350 0.001 0.000 0.194 123 E C 2.077 178.706 176.600 0.049 0.000 0.994 123 E CA 1.149 57.569 56.400 0.033 0.000 0.801 123 E CB -0.491 29.225 29.700 0.027 0.000 0.743 123 E HN 0.698 nan 8.360 nan 0.000 0.453 124 C N 1.499 120.841 119.300 0.069 0.000 2.398 124 C HA -0.220 4.241 4.460 0.001 0.000 0.276 124 C C 2.722 177.764 174.990 0.087 0.000 1.222 124 C CA 1.646 60.737 59.018 0.121 0.000 1.746 124 C CB -0.807 27.024 27.740 0.152 0.000 2.039 124 C HN 0.531 nan 8.230 nan 0.000 0.470 125 E N -0.504 119.731 120.200 0.057 0.000 2.051 125 E HA -0.193 4.157 4.350 0.001 0.000 0.192 125 E C 2.039 178.646 176.600 0.013 0.000 0.991 125 E CA 1.975 58.393 56.400 0.030 0.000 0.799 125 E CB -0.329 29.381 29.700 0.017 0.000 0.748 125 E HN 0.683 nan 8.360 nan 0.000 0.449 126 T N 0.829 115.391 114.554 0.014 0.000 2.720 126 T HA -0.187 4.163 4.350 0.001 0.000 0.268 126 T C 1.909 176.610 174.700 0.001 0.000 1.037 126 T CA 1.564 63.667 62.100 0.004 0.000 1.144 126 T CB -0.282 68.589 68.868 0.005 0.000 0.864 126 T HN 0.195 nan 8.240 nan 0.000 0.444 127 R N 0.160 120.667 120.500 0.013 0.000 2.066 127 R HA -0.015 4.326 4.340 0.001 0.000 0.232 127 R C 2.154 178.446 176.300 -0.014 0.000 1.131 127 R CA 1.097 57.200 56.100 0.006 0.000 0.955 127 R CB -0.344 29.971 30.300 0.026 0.000 0.851 127 R HN 0.215 nan 8.270 nan 0.000 0.432 128 L N 0.030 121.244 121.223 -0.015 0.000 2.141 128 L HA 0.017 4.357 4.340 0.001 0.000 0.209 128 L C 2.354 179.198 176.870 -0.043 0.000 1.094 128 L CA 1.965 56.778 54.840 -0.045 0.000 0.763 128 L CB -0.949 41.083 42.059 -0.045 0.000 0.908 128 L HN 0.381 nan 8.230 nan 0.000 0.437 129 G N -1.188 107.593 108.800 -0.032 0.000 2.471 129 G HA2 -0.228 3.733 3.960 0.001 0.000 0.219 129 G HA3 -0.228 3.733 3.960 0.001 0.000 0.219 129 G C 1.703 176.583 174.900 -0.034 0.000 1.125 129 G CA 0.316 45.394 45.100 -0.037 0.000 0.775 129 G HN 0.331 nan 8.290 nan 0.000 0.548 130 K N -0.114 120.269 120.400 -0.030 0.000 2.439 130 K HA 0.014 4.334 4.320 0.001 0.000 0.197 130 K C 1.987 178.567 176.600 -0.033 0.000 1.041 130 K CA 0.668 56.938 56.287 -0.028 0.000 0.970 130 K CB 0.128 32.614 32.500 -0.023 0.000 0.773 130 K HN 0.422 nan 8.250 nan 0.000 0.479 131 Q N -0.978 118.798 119.800 -0.041 0.000 2.217 131 Q HA 0.175 4.515 4.340 0.001 0.000 0.217 131 Q C 0.533 176.505 176.000 -0.047 0.000 0.844 131 Q CA 0.258 56.034 55.803 -0.046 0.000 0.957 131 Q CB 1.363 30.066 28.738 -0.059 0.000 1.127 131 Q HN 0.306 nan 8.270 nan 0.000 0.503 132 G N 2.060 110.832 108.800 -0.047 0.000 2.143 132 G HA2 -0.302 3.658 3.960 0.001 0.000 0.248 132 G HA3 -0.302 3.658 3.960 0.001 0.000 0.248 132 G C -0.148 174.717 174.900 -0.058 0.000 0.991 132 G CA -0.061 45.009 45.100 -0.050 0.000 0.689 132 G HN 0.205 nan 8.290 nan 0.000 0.522 133 R N -0.299 120.163 120.500 -0.063 0.000 2.407 133 R HA 0.597 4.938 4.340 0.001 0.000 0.303 133 R C 0.490 176.744 176.300 -0.078 0.000 0.981 133 R CA -0.821 55.239 56.100 -0.066 0.000 0.905 133 R CB 1.288 31.544 30.300 -0.074 0.000 1.099 133 R HN 0.307 nan 8.270 nan 0.000 0.459 134 R N 2.095 122.529 120.500 -0.110 0.000 2.428 134 R HA 0.444 4.784 4.340 0.001 0.000 0.294 134 R C -1.213 175.037 176.300 -0.083 0.000 1.000 134 R CA -0.444 55.548 56.100 -0.179 0.000 0.960 134 R CB 1.158 31.193 30.300 -0.442 0.000 1.076 134 R HN 0.340 nan 8.270 nan 0.000 0.475 135 V N 5.121 125.006 119.914 -0.048 0.000 2.525 135 V HA 0.419 4.539 4.120 0.001 0.000 0.299 135 V C -0.993 175.101 176.094 0.001 0.000 1.034 135 V CA -0.783 61.532 62.300 0.026 0.000 0.863 135 V CB 1.667 33.518 31.823 0.046 0.000 0.999 135 V HN 0.608 nan 8.190 nan 0.000 0.423 136 V N 5.990 125.923 119.914 0.033 0.000 2.735 136 V HA 0.702 4.822 4.120 0.001 0.000 0.310 136 V C -0.828 175.257 176.094 -0.016 0.000 1.061 136 V CA -0.375 61.927 62.300 0.004 0.000 0.913 136 V CB 2.524 34.361 31.823 0.023 0.000 1.005 136 V HN 0.624 nan 8.190 nan 0.000 0.428 137 V N 7.606 127.478 119.914 -0.071 0.000 2.394 137 V HA 0.510 4.631 4.120 0.001 0.000 0.282 137 V C -0.040 175.991 176.094 -0.106 0.000 1.031 137 V CA -0.357 61.858 62.300 -0.141 0.000 0.881 137 V CB 1.457 33.083 31.823 -0.328 0.000 0.982 137 V HN 0.684 nan 8.190 nan 0.000 0.451 138 I N 4.230 124.759 120.570 -0.067 0.000 2.359 138 I HA 0.359 4.529 4.170 0.001 0.000 0.284 138 I C 0.215 176.336 176.117 0.006 0.000 1.018 138 I CA 0.080 61.366 61.300 -0.023 0.000 1.173 138 I CB 1.607 39.605 38.000 -0.005 0.000 1.326 138 I HN 0.570 nan 8.210 nan 0.000 0.462 139 T N 3.923 118.477 114.554 -0.000 0.000 2.918 139 T HA 0.296 4.647 4.350 0.001 0.000 0.286 139 T C 0.532 175.230 174.700 -0.003 0.000 1.026 139 T CA -0.240 61.888 62.100 0.045 0.000 1.031 139 T CB 1.782 70.726 68.868 0.127 0.000 1.046 139 T HN 0.638 nan 8.240 nan 0.000 0.479 140 Q N 1.388 121.199 119.800 0.017 0.000 2.384 140 Q HA 0.193 4.534 4.340 0.001 0.000 0.207 140 Q C 0.062 176.168 176.000 0.177 0.000 0.904 140 Q CA -0.051 55.733 55.803 -0.032 0.000 0.933 140 Q CB 0.347 29.129 28.738 0.074 0.000 1.077 140 Q HN 0.510 nan 8.270 nan 0.000 0.522 141 N N 1.198 119.989 118.700 0.151 0.000 2.525 141 N HA 0.079 4.819 4.740 0.001 0.000 0.271 141 N C 0.600 176.186 175.510 0.127 0.000 1.194 141 N CA 0.199 53.339 53.050 0.151 0.000 0.964 141 N CB 0.892 39.473 38.487 0.157 0.000 1.126 141 N HN 0.231 nan 8.380 nan 0.000 0.452 142 I N -2.252 118.376 120.570 0.096 0.000 4.025 142 I HA 0.210 4.381 4.170 0.001 0.000 0.336 142 I C 0.430 176.584 176.117 0.062 0.000 1.390 142 I CA -0.251 61.086 61.300 0.061 0.000 1.099 142 I CB 0.024 38.033 38.000 0.016 0.000 1.049 142 I HN 0.207 nan 8.210 nan 0.000 0.394 143 D N 0.898 121.349 120.400 0.086 0.000 2.347 143 D HA -0.142 4.499 4.640 0.001 0.000 0.215 143 D C 0.808 177.225 176.300 0.196 0.000 0.976 143 D CA 0.434 54.499 54.000 0.109 0.000 0.884 143 D CB -0.317 40.521 40.800 0.063 0.000 0.915 143 D HN 0.507 nan 8.370 nan 0.000 0.526 144 E N -0.929 119.373 120.200 0.170 0.000 2.883 144 E HA -0.230 4.120 4.350 0.001 0.000 0.271 144 E C 0.941 177.549 176.600 0.014 0.000 1.049 144 E CA 0.324 56.815 56.400 0.153 0.000 0.817 144 E CB -1.547 28.311 29.700 0.262 0.000 1.407 144 E HN 0.452 nan 8.360 nan 0.000 0.434 145 L N -0.917 120.234 121.223 -0.120 0.000 2.275 145 L HA -0.162 4.179 4.340 0.001 0.000 0.215 145 L C 2.178 178.784 176.870 -0.440 0.000 1.119 145 L CA 1.469 56.072 54.840 -0.394 0.000 0.790 145 L CB -0.398 41.218 42.059 -0.739 0.000 0.919 145 L HN 0.270 nan 8.230 nan 0.000 0.443 146 H N -0.584 118.392 119.070 -0.156 0.000 2.321 146 H HA -0.083 4.473 4.556 0.001 0.000 0.300 146 H C 2.444 177.749 175.328 -0.038 0.000 1.087 146 H CA 1.207 57.240 56.048 -0.025 0.000 1.319 146 H CB 0.151 29.947 29.762 0.057 0.000 1.379 146 H HN 0.103 nan 8.280 nan 0.000 0.501 147 R N 0.775 121.328 120.500 0.087 0.000 2.091 147 R HA -0.134 4.206 4.340 0.001 0.000 0.238 147 R C 2.212 178.493 176.300 -0.031 0.000 1.136 147 R CA 1.102 57.219 56.100 0.029 0.000 0.959 147 R CB -0.274 30.046 30.300 0.033 0.000 0.856 147 R HN 0.322 nan 8.270 nan 0.000 0.437 148 K N 0.358 120.714 120.400 -0.074 0.000 2.209 148 K HA -0.048 4.273 4.320 0.001 0.000 0.204 148 K C 1.817 178.368 176.600 -0.082 0.000 1.048 148 K CA 1.140 57.364 56.287 -0.104 0.000 0.940 148 K CB 0.024 32.442 32.500 -0.137 0.000 0.729 148 K HN 0.131 nan 8.250 nan 0.000 0.451 149 A N -0.160 122.619 122.820 -0.068 0.000 2.119 149 A HA 0.109 4.430 4.320 0.001 0.000 0.217 149 A C 1.397 178.982 177.584 0.002 0.000 1.153 149 A CA 1.192 53.217 52.037 -0.020 0.000 0.692 149 A CB -0.243 18.775 19.000 0.030 0.000 0.799 149 A HN 0.512 nan 8.150 nan 0.000 0.458 150 G N -2.243 106.556 108.800 -0.002 0.000 2.168 150 G HA2 -0.166 3.794 3.960 0.001 0.000 0.197 150 G HA3 -0.166 3.794 3.960 0.001 0.000 0.197 150 G C 0.288 175.196 174.900 0.014 0.000 0.997 150 G CA 0.126 45.225 45.100 -0.002 0.000 0.658 150 G HN 0.497 nan 8.290 nan 0.000 0.513 151 T N 1.726 116.304 114.554 0.039 0.000 2.853 151 T HA 0.363 4.714 4.350 0.001 0.000 0.298 151 T C 1.376 176.086 174.700 0.017 0.000 0.978 151 T CA 0.381 62.504 62.100 0.038 0.000 1.152 151 T CB 1.176 70.086 68.868 0.070 0.000 0.914 151 T HN 0.185 nan 8.240 nan 0.000 0.539 152 K N 2.189 122.590 120.400 0.001 0.000 2.287 152 K HA 0.122 4.442 4.320 0.001 0.000 0.199 152 K C 0.216 176.810 176.600 -0.011 0.000 1.061 152 K CA 0.305 56.589 56.287 -0.006 0.000 0.976 152 K CB 0.201 32.693 32.500 -0.013 0.000 0.898 152 K HN 0.339 nan 8.250 nan 0.000 0.492 153 N N 1.962 120.651 118.700 -0.019 0.000 2.521 153 N HA 0.141 4.881 4.740 0.001 0.000 0.236 153 N C -1.021 174.469 175.510 -0.033 0.000 1.067 153 N CA -0.070 52.963 53.050 -0.027 0.000 0.939 153 N CB 0.563 39.028 38.487 -0.037 0.000 1.201 153 N HN 0.004 nan 8.380 nan 0.000 0.511 154 L N 2.763 123.971 121.223 -0.024 0.000 2.438 154 L HA 0.519 4.859 4.340 0.001 0.000 0.270 154 L C -1.506 175.353 176.870 -0.017 0.000 0.972 154 L CA -0.484 54.337 54.840 -0.030 0.000 0.831 154 L CB 1.607 43.662 42.059 -0.006 0.000 1.273 154 L HN 0.294 nan 8.230 nan 0.000 0.405 155 L N 4.742 125.948 121.223 -0.028 0.000 2.276 155 L HA 0.482 4.822 4.340 0.001 0.000 0.286 155 L C -0.227 176.634 176.870 -0.015 0.000 1.024 155 L CA -0.292 54.535 54.840 -0.021 0.000 0.826 155 L CB 1.468 43.504 42.059 -0.038 0.000 1.211 155 L HN 0.594 nan 8.230 nan 0.000 0.422 156 E N 3.961 124.161 120.200 -0.001 0.000 1.986 156 E HA 0.110 4.461 4.350 0.001 0.000 0.264 156 E C 1.147 177.725 176.600 -0.038 0.000 1.023 156 E CA -0.186 56.214 56.400 -0.001 0.000 0.834 156 E CB 0.799 30.518 29.700 0.032 0.000 1.111 156 E HN 0.638 nan 8.360 nan 0.000 0.417 157 I N -0.643 119.872 120.570 -0.092 0.000 2.830 157 I HA -0.123 4.048 4.170 0.001 0.000 0.263 157 I C 0.919 176.952 176.117 -0.141 0.000 1.230 157 I CA 1.141 62.368 61.300 -0.123 0.000 1.480 157 I CB -0.067 37.866 38.000 -0.112 0.000 1.095 157 I HN 0.416 nan 8.210 nan 0.000 0.455 158 H N 1.320 120.361 119.070 -0.049 0.000 2.542 158 H HA 0.478 5.035 4.556 0.001 0.000 0.283 158 H C 1.156 176.367 175.328 -0.195 0.000 1.059 158 H CA -0.030 55.948 56.048 -0.117 0.000 1.162 158 H CB 0.374 30.081 29.762 -0.092 0.000 1.539 158 H HN 0.597 nan 8.280 nan 0.000 0.543 159 G N 0.684 109.421 108.800 -0.105 0.000 2.568 159 G HA2 -0.204 3.756 3.960 0.001 0.000 0.222 159 G HA3 -0.204 3.756 3.960 0.001 0.000 0.222 159 G C -0.542 174.316 174.900 -0.071 0.000 1.321 159 G CA -0.214 44.768 45.100 -0.197 0.000 0.893 159 G HN 0.420 nan 8.290 nan 0.000 0.569 160 S N -1.731 113.914 115.700 -0.091 0.000 2.543 160 S HA 0.544 5.015 4.470 0.001 0.000 0.273 160 S C 1.114 175.625 174.600 -0.149 0.000 1.152 160 S CA 0.217 58.396 58.200 -0.036 0.000 0.910 160 S CB 1.274 64.514 63.200 0.068 0.000 1.105 160 S HN 1.153 nan 8.310 nan 0.000 0.465 161 L N 2.705 123.783 121.223 -0.242 0.000 2.261 161 L HA -0.017 4.324 4.340 0.001 0.000 0.216 161 L C 0.501 176.988 176.870 -0.639 0.000 1.114 161 L CA 1.400 55.947 54.840 -0.488 0.000 0.777 161 L CB -0.396 41.208 42.059 -0.758 0.000 0.910 161 L HN 0.638 nan 8.230 nan 0.000 0.440 162 F N -0.353 119.556 119.950 -0.068 0.000 2.772 162 F HA 0.292 4.820 4.527 0.001 0.000 0.302 162 F C 0.558 176.199 175.800 -0.266 0.000 1.136 162 F CA -0.316 57.563 58.000 -0.202 0.000 1.322 162 F CB 0.011 38.879 39.000 -0.219 0.000 0.967 162 F HN -0.177 nan 8.300 nan 0.000 0.513 163 K N -0.068 120.298 120.400 -0.057 0.000 2.426 163 K HA 0.618 4.939 4.320 0.001 0.000 0.251 163 K C -0.144 176.436 176.600 -0.033 0.000 0.941 163 K CA -0.769 55.489 56.287 -0.048 0.000 0.808 163 K CB 2.498 35.015 32.500 0.028 0.000 1.265 163 K HN 0.050 nan 8.250 nan 0.000 0.432 164 T N -1.050 113.478 114.554 -0.044 0.000 2.932 164 T HA 0.595 4.946 4.350 0.001 0.000 0.289 164 T C -0.628 174.011 174.700 -0.102 0.000 1.039 164 T CA -0.997 61.095 62.100 -0.013 0.000 1.024 164 T CB 1.920 70.822 68.868 0.056 0.000 1.090 164 T HN 0.593 nan 8.240 nan 0.000 0.496 165 R N 0.422 120.871 120.500 -0.085 0.000 2.575 165 R HA 0.562 4.902 4.340 0.001 0.000 0.293 165 R C -0.912 175.359 176.300 -0.048 0.000 0.983 165 R CA -0.768 55.265 56.100 -0.111 0.000 0.887 165 R CB 1.542 31.783 30.300 -0.098 0.000 1.184 165 R HN 0.952 nan 8.270 nan 0.000 0.445 166 C N 4.083 123.364 119.300 -0.031 0.000 2.629 166 C HA 0.128 4.588 4.460 0.001 0.000 0.410 166 C C 2.050 177.049 174.990 0.016 0.000 1.339 166 C CA 0.234 59.259 59.018 0.012 0.000 1.810 166 C CB 0.029 27.773 27.740 0.007 0.000 2.549 166 C HN 0.974 nan 8.230 nan 0.000 0.589 167 T N 2.147 116.738 114.554 0.062 0.000 3.072 167 T HA -0.060 4.291 4.350 0.001 0.000 0.266 167 T C 1.558 176.296 174.700 0.064 0.000 1.127 167 T CA 1.565 63.709 62.100 0.074 0.000 1.107 167 T CB -0.023 68.944 68.868 0.165 0.000 0.910 167 T HN 0.646 nan 8.240 nan 0.000 0.513 168 S N 0.569 116.301 115.700 0.054 0.000 2.384 168 S HA 0.062 4.533 4.470 0.001 0.000 0.217 168 S C 2.236 176.850 174.600 0.023 0.000 1.041 168 S CA 0.644 58.868 58.200 0.041 0.000 0.948 168 S CB -0.270 62.955 63.200 0.042 0.000 0.872 168 S HN 0.900 nan 8.310 nan 0.000 0.512 169 C N 0.462 119.770 119.300 0.014 0.000 2.912 169 C HA 0.645 5.106 4.460 0.001 0.000 0.274 169 C C 1.830 176.815 174.990 -0.009 0.000 1.248 169 C CA 0.098 59.118 59.018 0.002 0.000 1.694 169 C CB -0.471 27.269 27.740 -0.000 0.000 2.024 169 C HN 0.678 nan 8.230 nan 0.000 0.605 170 G N 1.040 109.831 108.800 -0.015 0.000 2.179 170 G HA2 -0.221 3.740 3.960 0.001 0.000 0.260 170 G HA3 -0.221 3.740 3.960 0.001 0.000 0.260 170 G C 0.026 174.891 174.900 -0.059 0.000 0.977 170 G CA 0.309 45.389 45.100 -0.033 0.000 0.641 170 G HN 0.812 nan 8.290 nan 0.000 0.533 171 V N 1.022 120.902 119.914 -0.056 0.000 2.585 171 V HA 0.383 4.504 4.120 0.001 0.000 0.296 171 V C 1.024 177.042 176.094 -0.126 0.000 1.035 171 V CA -0.052 62.202 62.300 -0.077 0.000 1.084 171 V CB 1.565 33.357 31.823 -0.052 0.000 0.953 171 V HN 0.270 nan 8.190 nan 0.000 0.483 172 V N 4.882 124.684 119.914 -0.186 0.000 2.532 172 V HA 0.871 4.992 4.120 0.001 0.000 0.295 172 V C 0.349 176.329 176.094 -0.190 0.000 1.041 172 V CA -0.110 62.013 62.300 -0.296 0.000 0.926 172 V CB 1.506 33.006 31.823 -0.539 0.000 0.992 172 V HN 1.064 nan 8.190 nan 0.000 0.457 173 A N 3.349 126.071 122.820 -0.164 0.000 2.566 173 A HA 0.751 5.072 4.320 0.001 0.000 0.292 173 A C -0.729 176.796 177.584 -0.099 0.000 1.112 173 A CA -0.817 51.160 52.037 -0.100 0.000 0.707 173 A CB 1.265 20.228 19.000 -0.061 0.000 1.302 173 A HN 0.776 nan 8.150 nan 0.000 0.409 174 E N 1.155 121.311 120.200 -0.073 0.000 2.343 174 E HA 0.341 4.692 4.350 0.001 0.000 0.269 174 E C -0.831 175.639 176.600 -0.216 0.000 1.047 174 E CA -0.430 55.880 56.400 -0.150 0.000 0.874 174 E CB 0.851 30.532 29.700 -0.032 0.000 1.033 174 E HN 0.444 nan 8.360 nan 0.000 0.409 175 N N 2.395 120.828 118.700 -0.445 0.000 2.599 175 N HA 0.075 4.815 4.740 0.001 0.000 0.283 175 N C -1.485 173.827 175.510 -0.330 0.000 1.160 175 N CA -0.169 52.719 53.050 -0.269 0.000 0.869 175 N CB 0.522 38.966 38.487 -0.073 0.000 1.448 175 N HN 0.427 nan 8.380 nan 0.000 0.535 176 Y N 0.774 121.157 120.300 0.138 0.000 2.507 176 Y HA 0.297 4.848 4.550 0.001 0.000 0.254 176 Y C 0.711 176.669 175.900 0.097 0.000 1.171 176 Y CA -0.439 57.719 58.100 0.096 0.000 1.238 176 Y CB 0.362 38.784 38.460 -0.064 0.000 1.148 176 Y HN 0.267 nan 8.280 nan 0.000 0.525 177 K N 1.665 122.181 120.400 0.193 0.000 2.416 177 K HA 0.161 4.481 4.320 0.001 0.000 0.283 177 K C -0.056 176.644 176.600 0.167 0.000 1.037 177 K CA 0.143 56.518 56.287 0.146 0.000 0.995 177 K CB 0.605 33.160 32.500 0.093 0.000 0.938 177 K HN -0.000 nan 8.250 nan 0.000 0.475 178 S N 6.389 122.177 115.700 0.148 0.000 2.498 178 S HA 0.525 4.996 4.470 0.001 0.000 0.324 178 S C -2.355 172.332 174.600 0.145 0.000 1.071 178 S CA -1.445 56.855 58.200 0.166 0.000 1.113 178 S CB 0.381 63.658 63.200 0.130 0.000 0.976 178 S HN 0.597 nan 8.310 nan 0.000 0.462 179 P HA 0.310 nan 4.420 nan 0.000 0.278 179 P C 1.112 178.497 177.300 0.142 0.000 1.258 179 P CA -0.766 62.495 63.100 0.268 0.000 0.811 179 P CB 0.754 32.555 31.700 0.169 0.000 1.063 180 I N 0.003 120.660 120.570 0.145 0.000 2.361 180 I HA -0.121 4.050 4.170 0.001 0.000 0.251 180 I C 0.497 176.564 176.117 -0.083 0.000 1.133 180 I CA 1.221 62.531 61.300 0.018 0.000 1.413 180 I CB 0.050 38.028 38.000 -0.038 0.000 1.073 180 I HN 0.480 nan 8.210 nan 0.000 0.424 181 C N -2.533 116.694 119.300 -0.122 0.000 3.086 181 C HA 0.521 4.982 4.460 0.001 0.000 0.311 181 C C -1.620 173.310 174.990 -0.100 0.000 1.260 181 C CA -1.579 57.365 59.018 -0.123 0.000 1.426 181 C CB 0.914 28.543 27.740 -0.185 0.000 1.826 181 C HN 0.052 nan 8.230 nan 0.000 0.474 182 P HA -0.061 nan 4.420 nan 0.000 0.218 182 P C 1.567 178.834 177.300 -0.056 0.000 1.148 182 P CA 2.734 65.809 63.100 -0.043 0.000 0.822 182 P CB -0.154 31.532 31.700 -0.023 0.000 0.784 183 A N -0.516 122.262 122.820 -0.070 0.000 2.070 183 A HA -0.080 4.240 4.320 0.001 0.000 0.220 183 A C 2.143 179.679 177.584 -0.081 0.000 1.159 183 A CA 1.041 53.044 52.037 -0.058 0.000 0.656 183 A CB -1.394 17.576 19.000 -0.050 0.000 0.800 183 A HN 0.190 nan 8.150 nan 0.000 0.453 184 L N -0.552 120.572 121.223 -0.166 0.000 2.592 184 L HA 0.100 4.440 4.340 0.001 0.000 0.227 184 L C 1.164 177.805 176.870 -0.382 0.000 1.127 184 L CA -0.144 54.510 54.840 -0.311 0.000 0.884 184 L CB 0.108 41.865 42.059 -0.503 0.000 1.065 184 L HN 0.295 nan 8.230 nan 0.000 0.457 185 S N 0.273 115.880 115.700 -0.154 0.000 2.546 185 S HA 0.224 4.694 4.470 0.001 0.000 0.290 185 S C 1.364 176.008 174.600 0.074 0.000 1.262 185 S CA 0.753 58.954 58.200 0.001 0.000 1.083 185 S CB 0.215 63.433 63.200 0.029 0.000 0.859 185 S HN 0.643 nan 8.310 nan 0.000 0.495 186 G N 4.184 113.100 108.800 0.193 0.000 2.184 186 G HA2 -0.214 3.747 3.960 0.001 0.000 0.264 186 G HA3 -0.214 3.747 3.960 0.001 0.000 0.264 186 G C 0.196 175.221 174.900 0.208 0.000 0.975 186 G CA 0.456 45.669 45.100 0.188 0.000 0.642 186 G HN 0.652 nan 8.290 nan 0.000 0.536 187 K N -0.109 120.419 120.400 0.212 0.000 2.117 187 K HA 0.612 4.933 4.320 0.001 0.000 0.240 187 K C 1.530 178.395 176.600 0.442 0.000 1.031 187 K CA 0.153 56.588 56.287 0.247 0.000 0.909 187 K CB 0.252 32.843 32.500 0.152 0.000 1.097 187 K HN 1.232 nan 8.250 nan 0.000 0.492 188 G N -0.736 108.338 108.800 0.456 0.000 2.179 188 G HA2 -0.290 3.671 3.960 0.001 0.000 0.260 188 G HA3 -0.290 3.671 3.960 0.001 0.000 0.260 188 G C 0.308 175.482 174.900 0.456 0.000 0.977 188 G CA 0.346 45.831 45.100 0.643 0.000 0.641 188 G HN 0.806 nan 8.290 nan 0.000 0.533 189 A N 1.020 123.969 122.820 0.215 0.000 2.548 189 A HA 0.546 4.866 4.320 0.001 0.000 0.247 189 A C 0.012 177.448 177.584 -0.247 0.000 1.067 189 A CA 0.146 52.184 52.037 0.001 0.000 0.757 189 A CB 0.507 19.529 19.000 0.036 0.000 0.996 189 A HN 0.239 nan 8.150 nan 0.000 0.504 190 P HA 0.029 nan 4.420 nan 0.000 0.235 190 P C 0.053 177.139 177.300 -0.356 0.000 1.177 190 P CA 0.363 63.110 63.100 -0.589 0.000 0.785 190 P CB 0.233 31.685 31.700 -0.414 0.000 0.885 191 E N 1.785 121.860 120.200 -0.207 0.000 2.418 191 E HA 0.129 4.480 4.350 0.001 0.000 0.261 191 E C -2.159 174.348 176.600 -0.155 0.000 1.070 191 E CA -1.507 54.813 56.400 -0.133 0.000 0.931 191 E CB -0.991 28.668 29.700 -0.068 0.000 0.954 191 E HN 0.195 nan 8.360 nan 0.000 0.439 192 P HA 0.037 nan 4.420 nan 0.000 0.265 192 P C 0.503 177.739 177.300 -0.108 0.000 1.187 192 P CA 1.036 64.056 63.100 -0.134 0.000 0.766 192 P CB 0.575 32.208 31.700 -0.112 0.000 0.820 193 G N 1.113 109.847 108.800 -0.110 0.000 2.176 193 G HA2 -0.184 3.776 3.960 0.001 0.000 0.232 193 G HA3 -0.184 3.776 3.960 0.001 0.000 0.232 193 G C 0.160 175.015 174.900 -0.075 0.000 0.986 193 G CA 0.004 45.056 45.100 -0.080 0.000 0.643 193 G HN 0.621 nan 8.290 nan 0.000 0.522 194 T N 0.478 114.968 114.554 -0.106 0.000 2.837 194 T HA 0.659 5.009 4.350 0.001 0.000 0.285 194 T C -0.019 174.624 174.700 -0.094 0.000 0.984 194 T CA 0.179 62.223 62.100 -0.092 0.000 1.049 194 T CB 2.204 70.990 68.868 -0.138 0.000 0.947 194 T HN 0.555 nan 8.240 nan 0.000 0.472 195 Q N 0.927 120.704 119.800 -0.039 0.000 2.873 195 Q HA 0.376 4.716 4.340 0.001 0.000 0.297 195 Q C -1.276 174.755 176.000 0.051 0.000 1.064 195 Q CA -0.740 55.059 55.803 -0.006 0.000 0.816 195 Q CB 0.954 29.694 28.738 0.004 0.000 1.481 195 Q HN 0.447 nan 8.270 nan 0.000 0.488 196 D N 0.645 121.105 120.400 0.101 0.000 2.583 196 D HA 0.085 4.725 4.640 0.001 0.000 0.232 196 D C 0.144 176.510 176.300 0.110 0.000 1.128 196 D CA 0.908 54.991 54.000 0.138 0.000 0.859 196 D CB 1.102 41.982 40.800 0.133 0.000 1.169 196 D HN 0.649 nan 8.370 nan 0.000 0.481 197 A N 2.065 124.965 122.820 0.134 0.000 2.015 197 A HA -0.080 4.240 4.320 0.001 0.000 0.219 197 A C 1.072 178.705 177.584 0.082 0.000 1.163 197 A CA 0.774 52.874 52.037 0.105 0.000 0.646 197 A CB -0.138 18.935 19.000 0.122 0.000 0.806 197 A HN 0.557 nan 8.150 nan 0.000 0.448 198 S N -1.082 114.671 115.700 0.087 0.000 3.628 198 S HA -0.163 4.308 4.470 0.001 0.000 0.373 198 S C 0.046 174.677 174.600 0.052 0.000 0.968 198 S CA 0.715 58.953 58.200 0.064 0.000 1.215 198 S CB -1.997 61.232 63.200 0.049 0.000 0.912 198 S HN 0.540 nan 8.310 nan 0.000 0.495 199 I N 1.885 122.492 120.570 0.062 0.000 2.533 199 I HA 0.166 4.337 4.170 0.001 0.000 0.284 199 I C -1.670 174.466 176.117 0.031 0.000 1.109 199 I CA -1.930 59.395 61.300 0.041 0.000 1.412 199 I CB 0.280 38.304 38.000 0.041 0.000 1.396 199 I HN 0.035 nan 8.210 nan 0.000 0.543 200 P HA -0.057 nan 4.420 nan 0.000 0.266 200 P C 0.807 178.113 177.300 0.011 0.000 1.195 200 P CA -0.059 63.049 63.100 0.013 0.000 0.768 200 P CB 0.811 32.516 31.700 0.008 0.000 0.838 201 V N 3.034 122.955 119.914 0.011 0.000 2.594 201 V HA -0.214 3.907 4.120 0.001 0.000 0.253 201 V C 1.944 178.047 176.094 0.015 0.000 1.069 201 V CA 2.187 64.497 62.300 0.016 0.000 1.082 201 V CB -0.958 30.871 31.823 0.010 0.000 0.680 201 V HN 0.688 nan 8.190 nan 0.000 0.469 202 E N -0.073 120.132 120.200 0.008 0.000 2.347 202 E HA -0.228 4.123 4.350 0.001 0.000 0.196 202 E C 1.648 178.241 176.600 -0.012 0.000 1.008 202 E CA 1.098 57.500 56.400 0.003 0.000 0.852 202 E CB -0.226 29.476 29.700 0.004 0.000 0.783 202 E HN 0.621 nan 8.360 nan 0.000 0.505 203 K N 0.470 120.859 120.400 -0.018 0.000 2.358 203 K HA 0.287 4.607 4.320 0.001 0.000 0.197 203 K C 0.698 177.253 176.600 -0.075 0.000 1.025 203 K CA -0.229 56.035 56.287 -0.038 0.000 1.104 203 K CB 0.557 33.041 32.500 -0.026 0.000 0.855 203 K HN 0.040 nan 8.250 nan 0.000 0.531 204 L N 1.835 123.012 121.223 -0.076 0.000 2.475 204 L HA 0.174 4.514 4.340 0.001 0.000 0.253 204 L C -2.142 174.580 176.870 -0.248 0.000 1.198 204 L CA -2.216 52.518 54.840 -0.177 0.000 0.814 204 L CB -0.081 41.933 42.059 -0.075 0.000 1.134 204 L HN -0.213 nan 8.230 nan 0.000 0.478 205 P HA 0.023 nan 4.420 nan 0.000 0.262 205 P C -1.133 176.088 177.300 -0.133 0.000 1.182 205 P CA 0.318 63.189 63.100 -0.381 0.000 0.761 205 P CB 0.429 31.708 31.700 -0.702 0.000 0.795 206 R N 2.068 122.521 120.500 -0.079 0.000 2.803 206 R HA 0.371 4.712 4.340 0.001 0.000 0.276 206 R C -0.643 175.653 176.300 -0.007 0.000 0.978 206 R CA -1.067 55.024 56.100 -0.015 0.000 0.939 206 R CB 0.794 31.086 30.300 -0.015 0.000 1.179 206 R HN 0.441 nan 8.270 nan 0.000 0.472 207 C N 1.690 120.998 119.300 0.012 0.000 2.648 207 C HA 0.110 4.570 4.460 0.001 0.000 0.415 207 C C 1.142 176.131 174.990 -0.001 0.000 1.366 207 C CA 0.056 59.079 59.018 0.008 0.000 1.756 207 C CB -0.612 27.138 27.740 0.016 0.000 2.549 207 C HN 0.741 nan 8.230 nan 0.000 0.597 208 E N 2.006 122.202 120.200 -0.006 0.000 2.465 208 E HA 0.031 4.381 4.350 0.001 0.000 0.191 208 E C 0.395 176.992 176.600 -0.005 0.000 1.053 208 E CA 0.033 56.429 56.400 -0.006 0.000 0.869 208 E CB 0.178 29.873 29.700 -0.008 0.000 0.977 208 E HN 0.704 nan 8.360 nan 0.000 0.483 209 E N 1.141 121.338 120.200 -0.005 0.000 2.413 209 E HA 0.101 4.452 4.350 0.001 0.000 0.263 209 E C -0.071 176.528 176.600 -0.002 0.000 1.015 209 E CA -0.075 56.322 56.400 -0.005 0.000 0.916 209 E CB 0.766 30.463 29.700 -0.006 0.000 0.947 209 E HN 0.129 nan 8.360 nan 0.000 0.440 210 A N 1.780 124.598 122.820 -0.002 0.000 2.522 210 A HA 0.361 4.681 4.320 0.001 0.000 0.256 210 A C 1.319 178.904 177.584 0.001 0.000 1.086 210 A CA 0.720 52.757 52.037 -0.001 0.000 0.763 210 A CB -0.452 18.547 19.000 -0.001 0.000 1.024 210 A HN 0.783 nan 8.150 nan 0.000 0.502 211 G N 0.724 109.526 108.800 0.002 0.000 2.184 211 G HA2 -0.366 3.595 3.960 0.001 0.000 0.264 211 G HA3 -0.366 3.595 3.960 0.001 0.000 0.264 211 G C 1.199 176.102 174.900 0.006 0.000 0.975 211 G CA 0.935 46.037 45.100 0.004 0.000 0.642 211 G HN 1.489 nan 8.290 nan 0.000 0.536 212 C N -0.404 118.900 119.300 0.007 0.000 2.668 212 C HA 0.511 4.972 4.460 0.001 0.000 0.283 212 C C 2.924 177.922 174.990 0.015 0.000 1.317 212 C CA 2.479 61.503 59.018 0.010 0.000 1.696 212 C CB -0.925 26.820 27.740 0.009 0.000 2.138 212 C HN 2.326 nan 8.230 nan 0.000 0.520 213 G N 0.060 108.868 108.800 0.013 0.000 2.175 213 G HA2 -0.096 3.864 3.960 0.001 0.000 0.265 213 G HA3 -0.096 3.864 3.960 0.001 0.000 0.265 213 G C 0.509 175.425 174.900 0.027 0.000 0.979 213 G CA 0.681 45.791 45.100 0.016 0.000 0.663 213 G HN 1.152 nan 8.290 nan 0.000 0.533 214 G N -0.838 107.983 108.800 0.035 0.000 2.636 214 G HA2 0.535 4.496 3.960 0.001 0.000 0.246 214 G HA3 0.535 4.496 3.960 0.001 0.000 0.246 214 G C 0.220 175.168 174.900 0.080 0.000 1.216 214 G CA -0.138 44.996 45.100 0.056 0.000 0.854 214 G HN 0.965 nan 8.290 nan 0.000 0.572 215 L N 0.933 122.229 121.223 0.122 0.000 2.477 215 L HA 0.281 4.621 4.340 0.001 0.000 0.272 215 L C 0.371 177.393 176.870 0.253 0.000 1.157 215 L CA -0.039 54.922 54.840 0.201 0.000 0.889 215 L CB 0.095 42.311 42.059 0.262 0.000 1.158 215 L HN 0.313 nan 8.230 nan 0.000 0.473 216 L N 6.007 127.395 121.223 0.276 0.000 2.395 216 L HA 0.497 4.838 4.340 0.001 0.000 0.269 216 L C 0.420 177.617 176.870 0.545 0.000 1.133 216 L CA -0.566 54.459 54.840 0.308 0.000 0.812 216 L CB 0.607 42.813 42.059 0.246 0.000 1.125 216 L HN 0.715 nan 8.230 nan 0.000 0.452 217 R N 1.453 122.053 120.500 0.166 0.000 2.892 217 R HA 0.670 5.010 4.340 0.001 0.000 0.265 217 R C -2.876 173.193 176.300 -0.385 0.000 1.025 217 R CA -2.272 53.633 56.100 -0.324 0.000 0.982 217 R CB 0.628 30.355 30.300 -0.956 0.000 1.185 217 R HN 0.184 nan 8.270 nan 0.000 0.484 218 P HA -0.037 nan 4.420 nan 0.000 0.265 218 P C -0.932 175.944 177.300 -0.707 0.000 1.193 218 P CA 0.069 62.706 63.100 -0.770 0.000 0.765 218 P CB 0.277 31.226 31.700 -1.253 0.000 0.823 219 H N 3.649 122.409 119.070 -0.517 0.000 2.998 219 H HA 0.336 4.892 4.556 0.001 0.000 0.241 219 H C -0.287 174.774 175.328 -0.446 0.000 1.852 219 H CA -0.310 55.473 56.048 -0.441 0.000 1.419 219 H CB -1.067 28.539 29.762 -0.261 0.000 1.793 219 H HN 0.052 nan 8.280 nan 0.000 0.553 220 V N 0.650 120.103 119.914 -0.768 0.000 2.962 220 V HA 0.501 4.621 4.120 0.001 0.000 0.313 220 V C -0.403 175.270 176.094 -0.700 0.000 1.099 220 V CA -1.191 60.734 62.300 -0.625 0.000 0.971 220 V CB 1.930 33.470 31.823 -0.472 0.000 1.028 220 V HN 0.085 nan 8.190 nan 0.000 0.430 221 V N 3.541 123.203 119.914 -0.420 0.000 2.427 221 V HA 0.238 4.358 4.120 0.001 0.000 0.268 221 V C -0.132 175.835 176.094 -0.211 0.000 1.046 221 V CA -0.104 62.004 62.300 -0.319 0.000 0.970 221 V CB 0.286 32.017 31.823 -0.153 0.000 1.001 221 V HN 0.836 nan 8.190 nan 0.000 0.476 222 W N 3.450 124.609 121.300 -0.234 0.000 2.253 222 W HA 0.503 5.163 4.660 0.001 0.000 0.348 222 W C 0.246 176.659 176.519 -0.176 0.000 1.229 222 W CA -1.988 55.240 57.345 -0.195 0.000 1.335 222 W CB 0.362 29.756 29.460 -0.110 0.000 1.165 222 W HN 0.394 nan 8.180 nan 0.000 0.631 223 F N 1.595 121.631 119.950 0.144 0.000 2.608 223 F HA 0.278 4.806 4.527 0.001 0.000 0.380 223 F C 1.520 177.350 175.800 0.049 0.000 1.083 223 F CA 2.316 60.342 58.000 0.044 0.000 1.266 223 F CB -0.078 38.916 39.000 -0.009 0.000 1.076 223 F HN 0.635 nan 8.300 nan 0.000 0.574 224 G N 1.853 110.771 108.800 0.196 0.000 2.258 224 G HA2 -0.238 3.722 3.960 0.001 0.000 0.233 224 G HA3 -0.238 3.722 3.960 0.001 0.000 0.233 224 G C 0.118 175.069 174.900 0.084 0.000 1.006 224 G CA -0.216 44.959 45.100 0.124 0.000 0.620 224 G HN 0.561 nan 8.290 nan 0.000 0.511 225 E N 1.103 121.349 120.200 0.077 0.000 2.319 225 E HA 0.453 4.804 4.350 0.001 0.000 0.268 225 E C -0.207 176.401 176.600 0.014 0.000 1.050 225 E CA -0.829 55.593 56.400 0.036 0.000 0.878 225 E CB 0.558 30.265 29.700 0.012 0.000 1.066 225 E HN 0.253 nan 8.360 nan 0.000 0.406 226 N N 1.218 119.924 118.700 0.010 0.000 2.513 226 N HA 0.165 4.906 4.740 0.001 0.000 0.274 226 N C -0.476 175.038 175.510 0.006 0.000 1.189 226 N CA -0.361 52.700 53.050 0.017 0.000 0.975 226 N CB 0.497 38.995 38.487 0.019 0.000 1.157 226 N HN 0.219 nan 8.380 nan 0.000 0.465 227 L N 0.850 122.092 121.223 0.032 0.000 2.464 227 L HA 0.059 4.400 4.340 0.001 0.000 0.264 227 L C 0.831 177.711 176.870 0.016 0.000 1.199 227 L CA 0.059 54.918 54.840 0.032 0.000 0.818 227 L CB 0.157 42.263 42.059 0.078 0.000 1.102 227 L HN 0.459 nan 8.230 nan 0.000 0.473 228 D N 2.723 123.124 120.400 0.001 0.000 2.371 228 D HA 0.079 4.720 4.640 0.001 0.000 0.256 228 D C -1.764 174.546 176.300 0.017 0.000 1.193 228 D CA -1.668 52.336 54.000 0.006 0.000 0.881 228 D CB 1.307 42.111 40.800 0.006 0.000 1.143 228 D HN 0.215 nan 8.370 nan 0.000 0.473 229 P HA -0.146 nan 4.420 nan 0.000 0.216 229 P C 0.956 178.264 177.300 0.013 0.000 1.150 229 P CA 1.596 64.707 63.100 0.020 0.000 0.843 229 P CB 0.120 31.831 31.700 0.017 0.000 0.787 230 A N -0.636 122.190 122.820 0.010 0.000 1.902 230 A HA -0.168 4.153 4.320 0.001 0.000 0.217 230 A C 2.204 179.788 177.584 -0.000 0.000 1.181 230 A CA 1.437 53.477 52.037 0.005 0.000 0.623 230 A CB -1.510 17.493 19.000 0.006 0.000 0.818 230 A HN 0.142 nan 8.150 nan 0.000 0.443 231 I N -0.547 120.024 120.570 0.003 0.000 2.315 231 I HA -0.205 3.966 4.170 0.001 0.000 0.248 231 I C 2.226 178.330 176.117 -0.021 0.000 1.117 231 I CA 0.898 62.194 61.300 -0.007 0.000 1.404 231 I CB -0.352 37.647 38.000 -0.002 0.000 1.071 231 I HN 0.252 nan 8.210 nan 0.000 0.419 232 L N 0.450 121.671 121.223 -0.003 0.000 2.201 232 L HA -0.168 4.172 4.340 0.001 0.000 0.212 232 L C 2.468 179.315 176.870 -0.039 0.000 1.105 232 L CA 1.259 56.093 54.840 -0.010 0.000 0.775 232 L CB -0.481 41.605 42.059 0.046 0.000 0.913 232 L HN 0.279 nan 8.230 nan 0.000 0.440 233 E N 0.044 120.232 120.200 -0.021 0.000 2.072 233 E HA -0.205 4.145 4.350 0.001 0.000 0.191 233 E C 2.001 178.582 176.600 -0.031 0.000 0.985 233 E CA 1.019 57.406 56.400 -0.020 0.000 0.801 233 E CB -0.011 29.686 29.700 -0.005 0.000 0.750 233 E HN 0.550 nan 8.360 nan 0.000 0.452 234 E N 0.658 120.838 120.200 -0.033 0.000 2.058 234 E HA -0.184 4.167 4.350 0.001 0.000 0.194 234 E C 2.280 178.839 176.600 -0.068 0.000 0.997 234 E CA 1.293 57.672 56.400 -0.035 0.000 0.801 234 E CB -0.112 29.569 29.700 -0.031 0.000 0.746 234 E HN 0.050 nan 8.360 nan 0.000 0.450 235 V N 2.259 122.096 119.914 -0.128 0.000 2.231 235 V HA -0.298 3.822 4.120 0.001 0.000 0.248 235 V C 1.867 177.812 176.094 -0.247 0.000 1.054 235 V CA 2.200 64.343 62.300 -0.262 0.000 1.015 235 V CB -0.542 31.003 31.823 -0.464 0.000 0.638 235 V HN 0.221 nan 8.190 nan 0.000 0.444 236 D N -0.471 119.821 120.400 -0.180 0.000 2.123 236 D HA -0.212 4.429 4.640 0.001 0.000 0.196 236 D C 2.253 178.513 176.300 -0.067 0.000 0.992 236 D CA 1.707 55.632 54.000 -0.125 0.000 0.833 236 D CB -0.362 40.400 40.800 -0.064 0.000 0.954 236 D HN 0.415 nan 8.370 nan 0.000 0.455 237 R N 0.905 121.401 120.500 -0.005 0.000 2.083 237 R HA -0.165 4.176 4.340 0.001 0.000 0.237 237 R C 1.865 178.263 176.300 0.163 0.000 1.137 237 R CA 1.395 57.566 56.100 0.118 0.000 0.951 237 R CB 0.064 30.424 30.300 0.100 0.000 0.851 237 R HN 0.067 nan 8.270 nan 0.000 0.434 238 E N 0.843 121.074 120.200 0.052 0.000 2.077 238 E HA -0.182 4.168 4.350 0.001 0.000 0.193 238 E C 2.204 178.741 176.600 -0.104 0.000 0.989 238 E CA 1.191 57.622 56.400 0.052 0.000 0.800 238 E CB -0.258 29.474 29.700 0.054 0.000 0.746 238 E HN 0.452 nan 8.360 nan 0.000 0.452 239 L N 0.635 121.775 121.223 -0.138 0.000 2.083 239 L HA -0.141 4.199 4.340 0.001 0.000 0.209 239 L C 2.571 179.338 176.870 -0.172 0.000 1.083 239 L CA 1.203 55.948 54.840 -0.159 0.000 0.752 239 L CB -0.631 41.331 42.059 -0.162 0.000 0.899 239 L HN 0.050 nan 8.230 nan 0.000 0.433 240 A N -1.104 121.603 122.820 -0.189 0.000 2.015 240 A HA -0.177 4.144 4.320 0.001 0.000 0.219 240 A C 1.954 179.276 177.584 -0.437 0.000 1.163 240 A CA 1.297 53.147 52.037 -0.312 0.000 0.646 240 A CB -0.543 18.218 19.000 -0.397 0.000 0.806 240 A HN 0.479 nan 8.150 nan 0.000 0.448 241 H N -1.457 117.513 119.070 -0.166 0.000 2.705 241 H HA 0.096 4.653 4.556 0.001 0.000 0.269 241 H C 1.134 176.236 175.328 -0.377 0.000 0.998 241 H CA 0.305 56.251 56.048 -0.169 0.000 1.193 241 H CB -0.517 29.231 29.762 -0.024 0.000 1.485 241 H HN 0.686 nan 8.280 nan 0.000 0.521 242 C N 2.320 121.337 119.300 -0.472 0.000 2.656 242 C HA 0.192 4.653 4.460 0.001 0.000 0.391 242 C C 1.406 176.292 174.990 -0.173 0.000 1.300 242 C CA -0.284 58.432 59.018 -0.503 0.000 2.302 242 C CB 0.961 28.461 27.740 -0.400 0.000 2.655 242 C HN 0.520 nan 8.230 nan 0.000 0.656 243 D N -0.009 120.349 120.400 -0.070 0.000 2.503 243 D HA 0.343 4.983 4.640 0.001 0.000 0.218 243 D C -0.369 175.917 176.300 -0.023 0.000 1.183 243 D CA 0.002 53.984 54.000 -0.029 0.000 0.827 243 D CB -0.054 40.755 40.800 0.015 0.000 1.034 243 D HN 0.522 nan 8.370 nan 0.000 0.510 244 L N 0.424 121.648 121.223 0.002 0.000 2.611 244 L HA 0.476 4.816 4.340 0.001 0.000 0.260 244 L C -2.213 174.704 176.870 0.077 0.000 0.924 244 L CA -0.894 53.971 54.840 0.043 0.000 0.901 244 L CB 1.797 43.917 42.059 0.102 0.000 1.369 244 L HN 0.164 nan 8.230 nan 0.000 0.415 245 C N 5.537 124.889 119.300 0.086 0.000 2.498 245 C HA 0.874 5.334 4.460 0.001 0.000 0.316 245 C C -1.287 173.777 174.990 0.124 0.000 1.209 245 C CA -0.606 58.454 59.018 0.070 0.000 1.518 245 C CB 0.905 28.641 27.740 -0.006 0.000 2.147 245 C HN 0.765 nan 8.230 nan 0.000 0.483 246 L N 5.764 127.062 121.223 0.126 0.000 2.341 246 L HA 0.653 4.994 4.340 0.001 0.000 0.278 246 L C -0.288 176.623 176.870 0.068 0.000 1.005 246 L CA -0.186 54.759 54.840 0.175 0.000 0.818 246 L CB 1.955 44.108 42.059 0.156 0.000 1.259 246 L HN 0.556 nan 8.230 nan 0.000 0.418 247 V N 3.728 123.669 119.914 0.044 0.000 2.334 247 V HA 0.608 4.729 4.120 0.001 0.000 0.281 247 V C -0.338 175.827 176.094 0.117 0.000 1.016 247 V CA -0.719 61.587 62.300 0.010 0.000 0.832 247 V CB 1.613 33.352 31.823 -0.141 0.000 0.999 247 V HN 0.417 nan 8.190 nan 0.000 0.439 248 V N 3.141 123.117 119.914 0.102 0.000 2.444 248 V HA 0.728 4.849 4.120 0.001 0.000 0.294 248 V C 0.998 177.145 176.094 0.089 0.000 1.022 248 V CA 0.006 62.371 62.300 0.108 0.000 0.850 248 V CB 1.291 33.124 31.823 0.018 0.000 0.992 248 V HN 1.163 nan 8.190 nan 0.000 0.426 249 G N 3.218 112.074 108.800 0.094 0.000 2.395 249 G HA2 -0.224 3.737 3.960 0.001 0.000 0.300 249 G HA3 -0.224 3.737 3.960 0.001 0.000 0.300 249 G C 0.186 175.136 174.900 0.083 0.000 0.998 249 G CA 1.018 46.165 45.100 0.078 0.000 1.046 249 G HN 1.026 nan 8.290 nan 0.000 0.513 250 T N -1.692 112.918 114.554 0.093 0.000 2.893 250 T HA 0.639 4.990 4.350 0.001 0.000 0.291 250 T C 1.587 176.340 174.700 0.088 0.000 1.028 250 T CA 0.636 62.787 62.100 0.084 0.000 0.995 250 T CB 1.335 70.246 68.868 0.071 0.000 1.051 250 T HN 0.907 nan 8.240 nan 0.000 0.470 251 S N 2.127 117.871 115.700 0.073 0.000 2.489 251 S HA 0.070 4.541 4.470 0.001 0.000 0.228 251 S C 1.062 175.696 174.600 0.056 0.000 0.995 251 S CA 0.670 58.910 58.200 0.067 0.000 0.934 251 S CB -0.429 62.807 63.200 0.060 0.000 0.771 251 S HN 1.043 nan 8.310 nan 0.000 0.522 252 S N -0.307 115.418 115.700 0.042 0.000 3.641 252 S HA -0.122 4.348 4.470 0.001 0.000 0.346 252 S C 0.659 175.236 174.600 -0.038 0.000 1.074 252 S CA 0.727 58.932 58.200 0.009 0.000 1.026 252 S CB -2.141 61.106 63.200 0.079 0.000 0.908 252 S HN 1.346 nan 8.310 nan 0.000 0.479 253 V N -4.380 115.524 119.914 -0.018 0.000 3.497 253 V HA 0.429 4.549 4.120 0.001 0.000 0.272 253 V C 0.479 176.621 176.094 0.080 0.000 1.474 253 V CA 0.062 62.376 62.300 0.023 0.000 1.025 253 V CB 0.808 32.668 31.823 0.063 0.000 0.820 253 V HN 0.228 nan 8.190 nan 0.000 0.437 254 V N 2.397 122.334 119.914 0.039 0.000 2.432 254 V HA 0.444 4.565 4.120 0.001 0.000 0.271 254 V C -0.148 175.959 176.094 0.021 0.000 1.046 254 V CA -0.442 61.920 62.300 0.104 0.000 0.945 254 V CB 0.137 32.014 31.823 0.090 0.000 0.992 254 V HN 0.396 nan 8.190 nan 0.000 0.471 255 Y N 6.623 126.905 120.300 -0.030 0.000 2.300 255 Y HA 0.347 4.898 4.550 0.001 0.000 0.328 255 Y C -0.624 175.249 175.900 -0.045 0.000 1.270 255 Y CA -1.862 56.201 58.100 -0.063 0.000 1.352 255 Y CB 0.427 38.871 38.460 -0.028 0.000 1.286 255 Y HN 0.466 nan 8.280 nan 0.000 0.536 256 P HA 0.119 nan 4.420 nan 0.000 0.251 256 P C 0.795 177.675 177.300 -0.700 0.000 1.223 256 P CA 0.793 63.832 63.100 -0.102 0.000 0.796 256 P CB 0.193 31.936 31.700 0.072 0.000 1.068 257 A N 1.070 123.355 122.820 -0.890 0.000 1.940 257 A HA 0.098 4.419 4.320 0.001 0.000 0.219 257 A C 1.592 178.666 177.584 -0.850 0.000 1.176 257 A CA 1.092 52.285 52.037 -1.405 0.000 0.631 257 A CB -1.335 17.271 19.000 -0.656 0.000 0.814 257 A HN 0.378 nan 8.150 nan 0.000 0.446 261 A N 1.139 124.103 122.820 0.240 0.000 1.898 261 A HA 0.016 4.336 4.320 0.001 0.000 0.216 261 A C -0.617 177.137 177.584 0.284 0.000 1.181 261 A CA 2.116 54.243 52.037 0.150 0.000 0.620 261 A CB -1.884 17.071 19.000 -0.074 0.000 0.819 261 A HN 0.294 nan 8.150 nan 0.000 0.442 262 P HA -0.180 nan 4.420 nan 0.000 0.216 262 P C 1.416 178.797 177.300 0.135 0.000 1.150 262 P CA 1.454 64.693 63.100 0.231 0.000 0.837 262 P CB -0.092 31.671 31.700 0.105 0.000 0.786 263 Q N -0.835 119.038 119.800 0.122 0.000 2.096 263 Q HA -0.132 4.209 4.340 0.001 0.000 0.204 263 Q C 2.038 178.065 176.000 0.046 0.000 0.982 263 Q CA 1.452 57.302 55.803 0.079 0.000 0.850 263 Q CB -0.764 28.027 28.738 0.089 0.000 0.901 263 Q HN 0.137 nan 8.270 nan 0.000 0.422 264 V N 0.683 120.626 119.914 0.049 0.000 2.307 264 V HA -0.244 3.876 4.120 0.001 0.000 0.245 264 V C 2.231 178.338 176.094 0.022 0.000 1.045 264 V CA 1.752 64.058 62.300 0.010 0.000 1.024 264 V CB -1.015 30.806 31.823 -0.004 0.000 0.651 264 V HN 0.403 nan 8.190 nan 0.000 0.449 265 A N 0.128 122.993 122.820 0.075 0.000 1.972 265 A HA -0.092 4.228 4.320 0.001 0.000 0.219 265 A C 2.381 179.987 177.584 0.038 0.000 1.169 265 A CA 1.889 53.973 52.037 0.079 0.000 0.635 265 A CB -0.706 18.411 19.000 0.196 0.000 0.810 265 A HN 0.585 nan 8.150 nan 0.000 0.446 266 A N -0.078 122.765 122.820 0.037 0.000 2.019 266 A HA -0.146 4.174 4.320 0.001 0.000 0.219 266 A C 2.097 179.680 177.584 -0.001 0.000 1.164 266 A CA 1.395 53.441 52.037 0.015 0.000 0.644 266 A CB -0.399 18.611 19.000 0.018 0.000 0.805 266 A HN 0.570 nan 8.150 nan 0.000 0.449 267 R N -1.370 119.124 120.500 -0.010 0.000 2.323 267 R HA 0.189 4.530 4.340 0.001 0.000 0.198 267 R C 1.220 177.505 176.300 -0.025 0.000 0.988 267 R CA 0.528 56.614 56.100 -0.024 0.000 1.041 267 R CB -0.129 30.147 30.300 -0.041 0.000 0.926 267 R HN 0.679 nan 8.270 nan 0.000 0.476 268 G N 0.496 109.283 108.800 -0.022 0.000 2.132 268 G HA2 -0.231 3.730 3.960 0.001 0.000 0.234 268 G HA3 -0.231 3.730 3.960 0.001 0.000 0.234 268 G C 0.038 174.906 174.900 -0.053 0.000 0.989 268 G CA -0.150 44.933 45.100 -0.028 0.000 0.676 268 G HN 0.126 nan 8.290 nan 0.000 0.522 269 V N 2.424 122.303 119.914 -0.058 0.000 2.546 269 V HA 0.487 4.608 4.120 0.001 0.000 0.284 269 V C -1.218 174.808 176.094 -0.113 0.000 1.050 269 V CA -1.388 60.856 62.300 -0.094 0.000 0.981 269 V CB 1.519 33.298 31.823 -0.073 0.000 0.990 269 V HN 0.243 nan 8.190 nan 0.000 0.474 270 P HA 0.190 nan 4.420 nan 0.000 0.271 270 P C -0.886 176.417 177.300 0.005 0.000 1.220 270 P CA 0.056 63.056 63.100 -0.168 0.000 0.768 270 P CB 1.065 32.505 31.700 -0.433 0.000 0.848 271 V N 3.303 123.247 119.914 0.050 0.000 2.495 271 V HA 0.596 4.716 4.120 0.001 0.000 0.298 271 V C 0.311 176.457 176.094 0.087 0.000 1.031 271 V CA -0.764 61.528 62.300 -0.013 0.000 0.871 271 V CB 1.610 33.297 31.823 -0.226 0.000 0.988 271 V HN 0.706 nan 8.190 nan 0.000 0.432 272 A N 3.776 126.687 122.820 0.152 0.000 2.287 272 A HA 0.665 4.985 4.320 0.001 0.000 0.317 272 A C -0.268 177.275 177.584 -0.068 0.000 1.220 272 A CA -0.524 51.590 52.037 0.129 0.000 0.835 272 A CB 0.698 19.875 19.000 0.296 0.000 1.180 272 A HN 0.852 nan 8.150 nan 0.000 0.500 273 E N 2.266 122.358 120.200 -0.180 0.000 2.227 273 E HA 0.514 4.864 4.350 0.001 0.000 0.282 273 E C -1.667 174.771 176.600 -0.269 0.000 1.015 273 E CA -0.255 56.099 56.400 -0.077 0.000 0.823 273 E CB 0.590 30.410 29.700 0.199 0.000 1.081 273 E HN 0.504 nan 8.360 nan 0.000 0.396 274 F N 4.350 124.272 119.950 -0.046 0.000 2.434 274 F HA 0.413 4.941 4.527 0.001 0.000 0.355 274 F C 0.365 176.139 175.800 -0.043 0.000 1.115 274 F CA -0.725 57.235 58.000 -0.067 0.000 1.010 274 F CB 1.275 40.235 39.000 -0.066 0.000 1.234 274 F HN 0.329 nan 8.300 nan 0.000 0.439 275 N N 0.432 119.155 118.700 0.039 0.000 2.484 275 N HA 0.108 4.849 4.740 0.001 0.000 0.269 275 N C 0.540 176.089 175.510 0.066 0.000 1.237 275 N CA -0.166 52.938 53.050 0.090 0.000 0.838 275 N CB 2.147 40.734 38.487 0.166 0.000 1.593 275 N HN 0.497 nan 8.380 nan 0.000 0.485 276 T N -1.165 113.438 114.554 0.080 0.000 3.007 276 T HA 0.094 4.444 4.350 0.001 0.000 0.270 276 T C 0.280 175.044 174.700 0.106 0.000 1.107 276 T CA 1.087 63.233 62.100 0.075 0.000 1.118 276 T CB 0.140 69.045 68.868 0.061 0.000 0.889 276 T HN 0.509 nan 8.240 nan 0.000 0.506 277 E N 0.695 120.981 120.200 0.142 0.000 2.416 277 E HA 0.465 4.816 4.350 0.001 0.000 0.273 277 E C -0.507 176.205 176.600 0.186 0.000 0.935 277 E CA -0.934 55.550 56.400 0.141 0.000 0.784 277 E CB 1.689 31.439 29.700 0.084 0.000 1.301 277 E HN 0.282 nan 8.360 nan 0.000 0.454 278 T N -1.085 113.493 114.554 0.040 0.000 2.900 278 T HA 0.330 4.680 4.350 0.001 0.000 0.307 278 T C 0.395 175.088 174.700 -0.012 0.000 1.065 278 T CA -0.529 61.508 62.100 -0.105 0.000 1.105 278 T CB 0.733 69.462 68.868 -0.231 0.000 0.979 278 T HN 0.541 nan 8.240 nan 0.000 0.544 279 T N -1.556 112.987 114.554 -0.018 0.000 2.910 279 T HA 0.560 4.910 4.350 0.001 0.000 0.287 279 T C -2.288 172.383 174.700 -0.047 0.000 1.050 279 T CA -2.036 60.067 62.100 0.005 0.000 1.011 279 T CB 1.290 70.196 68.868 0.064 0.000 1.195 279 T HN 0.287 nan 8.240 nan 0.000 0.540 280 P HA 0.150 nan 4.420 nan 0.000 0.225 280 P C 0.997 178.220 177.300 -0.128 0.000 1.148 280 P CA 0.677 63.736 63.100 -0.069 0.000 0.779 280 P CB -0.134 31.544 31.700 -0.037 0.000 0.780 281 A N -1.728 120.999 122.820 -0.156 0.000 2.267 281 A HA 0.057 4.377 4.320 0.001 0.000 0.213 281 A C 1.942 179.130 177.584 -0.661 0.000 1.192 281 A CA 0.742 52.564 52.037 -0.358 0.000 0.851 281 A CB -1.200 17.642 19.000 -0.263 0.000 0.881 281 A HN 0.064 nan 8.150 nan 0.000 0.494 282 T N 1.630 115.982 114.554 -0.337 0.000 2.665 282 T HA -0.163 4.188 4.350 0.001 0.000 0.268 282 T C 1.592 176.106 174.700 -0.310 0.000 1.035 282 T CA 1.827 63.791 62.100 -0.228 0.000 1.151 282 T CB -0.360 68.385 68.868 -0.205 0.000 0.862 282 T HN 0.496 nan 8.240 nan 0.000 0.438 283 N N 0.735 119.258 118.700 -0.296 0.000 2.573 283 N HA 0.030 4.771 4.740 0.001 0.000 0.187 283 N C 1.667 177.016 175.510 -0.267 0.000 1.107 283 N CA 0.409 53.321 53.050 -0.231 0.000 0.918 283 N CB -0.145 38.238 38.487 -0.173 0.000 0.966 283 N HN 0.405 nan 8.380 nan 0.000 0.448 284 R N -0.794 119.427 120.500 -0.465 0.000 2.275 284 R HA 0.119 4.459 4.340 0.001 0.000 0.199 284 R C -0.198 175.957 176.300 -0.240 0.000 0.989 284 R CA 0.340 56.187 56.100 -0.420 0.000 1.016 284 R CB 0.160 30.135 30.300 -0.542 0.000 0.918 284 R HN 0.002 nan 8.270 nan 0.000 0.473 285 F N -0.994 118.916 119.950 -0.067 0.000 2.497 285 F HA 0.345 4.873 4.527 0.001 0.000 0.331 285 F C 1.416 177.130 175.800 -0.144 0.000 1.060 285 F CA -1.715 56.242 58.000 -0.072 0.000 0.989 285 F CB 0.879 39.860 39.000 -0.033 0.000 1.245 285 F HN -0.386 nan 8.300 nan 0.000 0.486 286 R N 0.116 120.626 120.500 0.018 0.000 2.127 286 R HA 0.201 4.542 4.340 0.001 0.000 0.217 286 R C -0.832 175.062 176.300 -0.677 0.000 1.074 286 R CA 1.181 57.072 56.100 -0.349 0.000 0.991 286 R CB -0.063 29.979 30.300 -0.430 0.000 0.895 286 R HN 0.428 nan 8.270 nan 0.000 0.450 287 F N -1.685 118.236 119.950 -0.049 0.000 2.588 287 F HA 0.349 4.877 4.527 0.001 0.000 0.314 287 F C -0.675 174.877 175.800 -0.413 0.000 1.069 287 F CA -1.158 56.641 58.000 -0.335 0.000 0.931 287 F CB 1.788 40.462 39.000 -0.543 0.000 1.260 287 F HN -0.080 nan 8.300 nan 0.000 0.465 288 H N 1.580 120.333 119.070 -0.527 0.000 2.840 288 H HA 0.584 5.141 4.556 0.001 0.000 0.340 288 H C -1.972 172.955 175.328 -0.670 0.000 1.004 288 H CA -0.882 54.885 56.048 -0.468 0.000 1.288 288 H CB 0.824 30.473 29.762 -0.188 0.000 1.607 288 H HN 0.370 nan 8.280 nan 0.000 0.522 289 F N 3.655 123.135 119.950 -0.783 0.000 2.366 289 F HA 0.286 4.814 4.527 0.001 0.000 0.366 289 F C 0.200 175.630 175.800 -0.616 0.000 1.096 289 F CA -0.643 56.962 58.000 -0.657 0.000 1.060 289 F CB 1.571 40.058 39.000 -0.856 0.000 1.282 289 F HN 0.515 nan 8.300 nan 0.000 0.450 290 Q N 1.986 121.631 119.800 -0.259 0.000 2.256 290 Q HA 0.680 5.021 4.340 0.001 0.000 0.254 290 Q C 0.097 176.089 176.000 -0.014 0.000 0.916 290 Q CA -0.194 55.521 55.803 -0.146 0.000 0.932 290 Q CB 1.515 30.293 28.738 0.066 0.000 1.207 290 Q HN 0.952 nan 8.270 nan 0.000 0.426 291 G N 3.235 112.040 108.800 0.010 0.000 2.361 291 G HA2 0.037 3.997 3.960 0.001 0.000 0.305 291 G HA3 0.037 3.997 3.960 0.001 0.000 0.305 291 G C -3.144 171.775 174.900 0.033 0.000 1.367 291 G CA -1.096 44.019 45.100 0.026 0.000 0.951 291 G HN 0.516 nan 8.290 nan 0.000 0.615 292 P HA 0.242 nan 4.420 nan 0.000 0.271 292 P C 1.627 178.932 177.300 0.008 0.000 1.220 292 P CA 0.276 63.385 63.100 0.015 0.000 0.768 292 P CB 0.816 32.520 31.700 0.005 0.000 0.848 293 C N 1.393 120.693 119.300 0.001 0.000 2.422 293 C HA 0.020 4.481 4.460 0.001 0.000 0.286 293 C C 2.596 177.534 174.990 -0.086 0.000 1.412 293 C CA 0.929 59.930 59.018 -0.028 0.000 1.786 293 C CB -1.995 25.715 27.740 -0.051 0.000 1.835 293 C HN 0.595 nan 8.230 nan 0.000 0.533 294 G N 0.429 109.183 108.800 -0.076 0.000 2.559 294 G HA2 0.050 4.011 3.960 0.001 0.000 0.216 294 G HA3 0.050 4.011 3.960 0.001 0.000 0.216 294 G C 1.594 176.459 174.900 -0.059 0.000 1.126 294 G CA 1.419 46.472 45.100 -0.077 0.000 0.778 294 G HN 0.583 nan 8.290 nan 0.000 0.543 295 T N 0.062 114.589 114.554 -0.044 0.000 3.021 295 T HA -0.017 4.334 4.350 0.001 0.000 0.245 295 T C 2.750 177.418 174.700 -0.054 0.000 1.028 295 T CA 1.487 63.563 62.100 -0.039 0.000 1.139 295 T CB -0.096 68.759 68.868 -0.022 0.000 0.884 295 T HN 0.443 nan 8.240 nan 0.000 0.457 296 T N 0.862 115.393 114.554 -0.039 0.000 3.009 296 T HA 0.248 4.598 4.350 0.001 0.000 0.258 296 T C 2.042 176.677 174.700 -0.108 0.000 1.063 296 T CA 0.229 62.312 62.100 -0.029 0.000 1.139 296 T CB -0.513 68.427 68.868 0.121 0.000 0.890 296 T HN 0.166 nan 8.240 nan 0.000 0.471 297 L N 1.152 122.252 121.223 -0.204 0.000 2.072 297 L HA 0.089 4.430 4.340 0.001 0.000 0.205 297 L C -0.448 176.265 176.870 -0.260 0.000 1.079 297 L CA 1.045 55.653 54.840 -0.385 0.000 0.752 297 L CB -1.238 40.568 42.059 -0.421 0.000 0.906 297 L HN 0.199 nan 8.230 nan 0.000 0.436 298 P HA -0.206 nan 4.420 nan 0.000 0.218 298 P C 1.320 178.556 177.300 -0.107 0.000 1.148 298 P CA 1.331 64.363 63.100 -0.113 0.000 0.822 298 P CB 0.087 31.741 31.700 -0.076 0.000 0.784 299 E N -0.216 119.911 120.200 -0.121 0.000 2.028 299 E HA -0.145 4.206 4.350 0.001 0.000 0.190 299 E C 1.989 178.504 176.600 -0.142 0.000 0.984 299 E CA 1.083 57.414 56.400 -0.115 0.000 0.800 299 E CB -0.524 29.104 29.700 -0.119 0.000 0.758 299 E HN 0.042 nan 8.360 nan 0.000 0.448 300 A N 0.981 123.669 122.820 -0.220 0.000 1.972 300 A HA -0.110 4.211 4.320 0.001 0.000 0.219 300 A C 2.009 179.413 177.584 -0.301 0.000 1.169 300 A CA 1.080 52.985 52.037 -0.220 0.000 0.635 300 A CB -0.361 18.402 19.000 -0.394 0.000 0.810 300 A HN 0.332 nan 8.150 nan 0.000 0.446 301 L N -0.976 120.027 121.223 -0.367 0.000 2.667 301 L HA 0.285 4.625 4.340 0.001 0.000 0.232 301 L C 1.360 178.193 176.870 -0.061 0.000 1.138 301 L CA -0.143 54.423 54.840 -0.456 0.000 0.921 301 L CB -0.456 41.423 42.059 -0.300 0.000 1.180 301 L HN 0.388 nan 8.230 nan 0.000 0.487 302 A N 0.000 122.807 122.820 -0.021 0.000 2.254 302 A HA 0.000 4.321 4.320 0.001 0.000 0.244 302 A CA 0.000 52.075 52.037 0.063 0.000 0.836 302 A CB 0.000 19.013 19.000 0.021 0.000 0.831 302 A HN 0.000 nan 8.150 nan 0.000 0.486