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 1rx8_1_A DATA FIRST_RESID 1 DATA SEQUENCE MISLIAALAV DRVIGMENAM PWNLPADLAW FKRNTLDKPV IMGRHTWESI DATA SEQUENCE GRPLPGRKNI ILSSQPGTDD RVTWVKSVDE AIAACGDVPE IMVIGGGRVY DATA SEQUENCE EQFLPKAQKL YLTHIDAEVE GDTHFPDYEP DDWESVFSEF HDADAQNSHS DATA SEQUENCE YCFEILERR 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.340 176.300 0.066 0.000 1.140 1 M CA 0.000 55.331 55.300 0.052 0.000 0.988 1 M CB 0.000 32.629 32.600 0.048 0.000 1.302 2 I N 2.851 123.480 120.570 0.099 0.000 2.365 2 I HA 0.445 4.616 4.170 0.002 0.000 0.291 2 I C -0.202 176.007 176.117 0.153 0.000 1.004 2 I CA -0.254 61.117 61.300 0.118 0.000 1.311 2 I CB 1.907 40.012 38.000 0.174 0.000 1.401 2 I HN 0.621 nan 8.210 nan 0.000 0.491 3 S N 6.457 122.240 115.700 0.138 0.000 2.526 3 S HA 0.641 5.112 4.470 0.002 0.000 0.293 3 S C -0.706 174.016 174.600 0.203 0.000 1.092 3 S CA -0.603 57.725 58.200 0.212 0.000 0.980 3 S CB 1.918 65.311 63.200 0.321 0.000 1.048 3 S HN 0.278 nan 8.310 nan 0.000 0.483 4 L N 2.826 124.198 121.223 0.249 0.000 2.287 4 L HA 0.601 4.942 4.340 0.002 0.000 0.287 4 L C -0.499 176.534 176.870 0.272 0.000 1.022 4 L CA -0.155 54.853 54.840 0.280 0.000 0.814 4 L CB 1.156 43.398 42.059 0.305 0.000 1.217 4 L HN 0.658 nan 8.230 nan 0.000 0.420 5 I N 3.403 124.149 120.570 0.295 0.000 2.493 5 I HA 0.893 5.065 4.170 0.002 0.000 0.298 5 I C -0.702 175.564 176.117 0.248 0.000 0.998 5 I CA -0.223 61.222 61.300 0.242 0.000 1.137 5 I CB 1.440 39.507 38.000 0.112 0.000 1.310 5 I HN 0.705 nan 8.210 nan 0.000 0.445 6 A N 5.278 128.143 122.820 0.075 0.000 2.605 6 A HA 0.788 5.110 4.320 0.002 0.000 0.294 6 A C -1.515 176.023 177.584 -0.076 0.000 1.062 6 A CA -0.431 51.591 52.037 -0.024 0.000 0.682 6 A CB 1.254 19.924 19.000 -0.552 0.000 1.278 6 A HN 0.965 nan 8.150 nan 0.000 0.410 7 A N 1.313 124.151 122.820 0.029 0.000 2.280 7 A HA 0.657 4.978 4.320 0.002 0.000 0.320 7 A C -0.963 176.527 177.584 -0.155 0.000 1.366 7 A CA -0.168 51.848 52.037 -0.035 0.000 0.938 7 A CB -0.341 18.751 19.000 0.154 0.000 1.157 7 A HN 0.815 nan 8.150 nan 0.000 0.536 8 L N 2.240 123.273 121.223 -0.316 0.000 2.307 8 L HA 0.700 5.041 4.340 0.002 0.000 0.284 8 L C 0.742 177.415 176.870 -0.328 0.000 1.023 8 L CA 0.320 54.998 54.840 -0.270 0.000 0.810 8 L CB 1.586 43.499 42.059 -0.243 0.000 1.231 8 L HN 0.782 nan 8.230 nan 0.000 0.423 9 A N 2.870 125.525 122.820 -0.275 0.000 2.378 9 A HA 0.729 5.050 4.320 0.002 0.000 0.293 9 A C -0.208 177.310 177.584 -0.109 0.000 1.250 9 A CA -0.615 51.259 52.037 -0.272 0.000 0.915 9 A CB 0.418 19.323 19.000 -0.158 0.000 1.402 9 A HN 0.358 nan 8.150 nan 0.000 0.502 10 V N 1.340 121.203 119.914 -0.085 0.000 2.901 10 V HA 0.100 4.221 4.120 0.002 0.000 0.307 10 V C 0.098 176.200 176.094 0.013 0.000 1.084 10 V CA 1.470 63.754 62.300 -0.027 0.000 1.184 10 V CB 0.104 31.913 31.823 -0.023 0.000 0.941 10 V HN 0.967 nan 8.190 nan 0.000 0.493 11 D N 2.869 123.297 120.400 0.047 0.000 2.870 11 D HA -0.202 4.439 4.640 0.002 0.000 0.228 11 D C 0.879 177.267 176.300 0.147 0.000 1.147 11 D CA 1.055 55.117 54.000 0.103 0.000 0.757 11 D CB -0.935 39.941 40.800 0.126 0.000 1.091 11 D HN 0.830 nan 8.370 nan 0.000 0.429 12 R N -2.666 117.901 120.500 0.112 0.000 3.758 12 R HA -0.221 4.120 4.340 0.002 0.000 0.299 12 R C -0.145 176.171 176.300 0.026 0.000 1.182 12 R CA 0.723 56.913 56.100 0.150 0.000 0.809 12 R CB -1.969 28.511 30.300 0.300 0.000 1.249 12 R HN 0.234 nan 8.270 nan 0.000 0.497 13 V N 1.897 121.765 119.914 -0.077 0.000 2.555 13 V HA 0.076 4.197 4.120 0.002 0.000 0.286 13 V C 1.819 177.937 176.094 0.040 0.000 1.044 13 V CA 0.712 62.897 62.300 -0.192 0.000 1.026 13 V CB 1.235 32.980 31.823 -0.130 0.000 0.981 13 V HN 0.334 nan 8.190 nan 0.000 0.480 14 I N 2.411 123.026 120.570 0.076 0.000 3.300 14 I HA 0.632 4.803 4.170 0.002 0.000 0.279 14 I C 0.825 177.089 176.117 0.245 0.000 1.172 14 I CA 0.591 62.035 61.300 0.240 0.000 1.431 14 I CB 0.509 38.679 38.000 0.284 0.000 1.240 14 I HN 0.623 nan 8.210 nan 0.000 0.453 15 G N 1.263 110.121 108.800 0.098 0.000 2.687 15 G HA2 0.631 4.592 3.960 0.002 0.000 0.291 15 G HA3 0.631 4.592 3.960 0.002 0.000 0.291 15 G C -1.751 173.125 174.900 -0.039 0.000 1.420 15 G CA -0.550 44.540 45.100 -0.016 0.000 0.796 15 G HN 0.097 nan 8.290 nan 0.000 0.485 16 M N 0.281 119.827 119.600 -0.089 0.000 2.238 16 M HA 0.526 5.007 4.480 0.002 0.000 0.278 16 M C -0.449 175.803 176.300 -0.080 0.000 1.040 16 M CA -0.340 54.921 55.300 -0.066 0.000 0.969 16 M CB 1.197 33.762 32.600 -0.059 0.000 1.694 16 M HN 0.826 nan 8.290 nan 0.000 0.472 17 E N 3.088 123.250 120.200 -0.063 0.000 2.297 17 E HA -0.310 4.041 4.350 0.002 0.000 0.228 17 E C -0.567 175.987 176.600 -0.078 0.000 1.213 17 E CA 1.062 57.422 56.400 -0.067 0.000 0.712 17 E CB -1.405 28.262 29.700 -0.055 0.000 1.202 17 E HN 0.944 nan 8.360 nan 0.000 0.376 18 N N -1.986 116.664 118.700 -0.083 0.000 2.735 18 N HA -0.268 4.473 4.740 0.002 0.000 0.248 18 N C -0.679 174.775 175.510 -0.094 0.000 1.083 18 N CA 0.792 53.799 53.050 -0.071 0.000 0.703 18 N CB -0.599 37.863 38.487 -0.042 0.000 1.005 18 N HN 0.447 nan 8.380 nan 0.000 0.550 19 A N 0.033 122.771 122.820 -0.136 0.000 2.612 19 A HA 0.689 5.010 4.320 0.002 0.000 0.293 19 A C -0.604 176.784 177.584 -0.327 0.000 1.075 19 A CA -0.569 51.349 52.037 -0.198 0.000 0.680 19 A CB 1.224 20.116 19.000 -0.180 0.000 1.279 19 A HN 0.143 nan 8.150 nan 0.000 0.411 20 M N 2.491 121.821 119.600 -0.450 0.000 2.063 20 M HA 0.281 4.762 4.480 0.002 0.000 0.348 20 M C -1.590 174.159 176.300 -0.919 0.000 1.180 20 M CA -1.757 53.006 55.300 -0.894 0.000 1.059 20 M CB 1.286 33.352 32.600 -0.891 0.000 1.544 20 M HN 0.566 nan 8.290 nan 0.000 0.447 21 P HA -0.153 nan 4.420 nan 0.000 0.210 21 P C -0.233 176.885 177.300 -0.304 0.000 1.185 21 P CA 1.243 64.070 63.100 -0.456 0.000 0.924 21 P CB -0.308 31.264 31.700 -0.214 0.000 0.786 22 W N 0.712 122.001 121.300 -0.019 0.000 2.042 22 W HA 0.253 4.914 4.660 0.002 0.000 0.358 22 W C -0.065 176.450 176.519 -0.007 0.000 1.325 22 W CA -0.576 56.776 57.345 0.011 0.000 1.311 22 W CB -0.868 28.580 29.460 -0.019 0.000 1.210 22 W HN -0.109 nan 8.180 nan 0.000 0.620 23 N N 1.325 120.212 118.700 0.311 0.000 2.531 23 N HA 0.313 5.054 4.740 0.002 0.000 0.268 23 N C -1.945 173.666 175.510 0.169 0.000 1.023 23 N CA -0.464 52.688 53.050 0.170 0.000 0.896 23 N CB 0.521 39.044 38.487 0.061 0.000 1.233 23 N HN 0.478 nan 8.380 nan 0.000 0.512 24 L N 5.888 127.203 121.223 0.153 0.000 2.485 24 L HA 0.425 4.766 4.340 0.002 0.000 0.260 24 L C -1.870 174.979 176.870 -0.035 0.000 0.998 24 L CA -1.513 53.319 54.840 -0.014 0.000 0.883 24 L CB 1.804 43.781 42.059 -0.137 0.000 1.196 24 L HN 0.497 nan 8.230 nan 0.000 0.443 25 P HA -0.102 nan 4.420 nan 0.000 0.215 25 P C 1.499 178.804 177.300 0.008 0.000 1.153 25 P CA 1.347 64.446 63.100 -0.001 0.000 0.853 25 P CB 0.520 32.224 31.700 0.006 0.000 0.788 26 A N -0.455 122.329 122.820 -0.060 0.000 2.019 26 A HA -0.229 4.093 4.320 0.002 0.000 0.219 26 A C 2.123 179.792 177.584 0.142 0.000 1.164 26 A CA 2.126 54.170 52.037 0.012 0.000 0.644 26 A CB -1.433 17.547 19.000 -0.033 0.000 0.805 26 A HN 0.159 nan 8.150 nan 0.000 0.449 27 D N -0.371 120.033 120.400 0.006 0.000 2.123 27 D HA -0.054 4.587 4.640 0.002 0.000 0.200 27 D C 1.836 178.298 176.300 0.269 0.000 0.976 27 D CA 0.897 55.013 54.000 0.193 0.000 0.831 27 D CB -0.159 40.658 40.800 0.028 0.000 0.974 27 D HN 0.384 nan 8.370 nan 0.000 0.469 28 L N 0.156 121.473 121.223 0.158 0.000 2.079 28 L HA -0.144 4.198 4.340 0.002 0.000 0.210 28 L C 2.556 179.555 176.870 0.215 0.000 1.081 28 L CA 1.111 56.046 54.840 0.158 0.000 0.752 28 L CB -0.532 41.566 42.059 0.066 0.000 0.896 28 L HN 0.088 nan 8.230 nan 0.000 0.433 29 A N 0.114 123.041 122.820 0.179 0.000 1.851 29 A HA -0.292 4.029 4.320 0.002 0.000 0.216 29 A C 2.158 179.835 177.584 0.155 0.000 1.195 29 A CA 1.831 53.958 52.037 0.149 0.000 0.622 29 A CB -1.281 17.802 19.000 0.138 0.000 0.831 29 A HN 0.712 nan 8.150 nan 0.000 0.444 30 W N 0.136 121.406 121.300 -0.051 0.000 2.338 30 W HA -0.253 4.408 4.660 0.001 0.000 0.304 30 W C 1.867 178.312 176.519 -0.123 0.000 1.212 30 W CA 2.034 59.249 57.345 -0.216 0.000 1.264 30 W CB -0.690 28.401 29.460 -0.614 0.000 1.142 30 W HN 0.424 nan 8.180 nan 0.000 0.512 31 F N 2.391 122.356 119.950 0.025 0.000 2.171 31 F HA -0.140 4.388 4.527 0.002 0.000 0.300 31 F C 2.494 178.181 175.800 -0.189 0.000 1.090 31 F CA 2.564 60.506 58.000 -0.097 0.000 1.293 31 F CB -0.770 38.267 39.000 0.063 0.000 1.013 31 F HN -0.229 nan 8.300 nan 0.000 0.486 32 K N 0.625 121.070 120.400 0.075 0.000 2.155 32 K HA -0.191 4.130 4.320 0.002 0.000 0.203 32 K C 2.474 178.924 176.600 -0.250 0.000 1.052 32 K CA 1.114 57.366 56.287 -0.060 0.000 0.948 32 K CB -0.220 32.324 32.500 0.072 0.000 0.728 32 K HN 0.366 nan 8.250 nan 0.000 0.448 33 R N 0.657 120.989 120.500 -0.279 0.000 2.066 33 R HA -0.065 4.276 4.340 0.002 0.000 0.232 33 R C 1.343 177.365 176.300 -0.463 0.000 1.131 33 R CA 1.686 57.589 56.100 -0.328 0.000 0.955 33 R CB -0.197 29.938 30.300 -0.274 0.000 0.851 33 R HN 0.185 nan 8.270 nan 0.000 0.432 34 N N -0.029 118.252 118.700 -0.698 0.000 2.515 34 N HA -0.071 4.670 4.740 0.002 0.000 0.185 34 N C 1.153 176.229 175.510 -0.724 0.000 1.109 34 N CA 1.456 54.017 53.050 -0.815 0.000 0.903 34 N CB 0.558 38.284 38.487 -1.270 0.000 0.969 34 N HN 0.530 nan 8.380 nan 0.000 0.450 35 T N -2.092 112.061 114.554 -0.669 0.000 3.038 35 T HA 0.126 4.477 4.350 0.002 0.000 0.244 35 T C 0.851 175.320 174.700 -0.385 0.000 1.016 35 T CA -0.364 61.373 62.100 -0.605 0.000 1.098 35 T CB -0.175 68.163 68.868 -0.882 0.000 0.954 35 T HN -0.096 nan 8.240 nan 0.000 0.469 36 L N 3.230 124.259 121.223 -0.324 0.000 2.640 36 L HA 0.114 4.455 4.340 0.002 0.000 0.280 36 L C 0.241 177.002 176.870 -0.182 0.000 1.229 36 L CA 1.402 56.116 54.840 -0.209 0.000 0.919 36 L CB -0.409 41.549 42.059 -0.168 0.000 1.168 36 L HN 0.386 nan 8.230 nan 0.000 0.496 37 D N 0.627 120.942 120.400 -0.141 0.000 2.330 37 D HA -0.168 4.473 4.640 0.002 0.000 0.168 37 D C -0.052 176.178 176.300 -0.117 0.000 0.992 37 D CA 1.267 55.198 54.000 -0.116 0.000 1.025 37 D CB -0.510 40.230 40.800 -0.100 0.000 1.089 37 D HN 0.612 nan 8.370 nan 0.000 0.487 38 K N 0.847 121.158 120.400 -0.147 0.000 2.185 38 K HA 0.617 4.938 4.320 0.002 0.000 0.240 38 K C -2.694 173.821 176.600 -0.142 0.000 0.983 38 K CA -1.621 54.580 56.287 -0.144 0.000 0.873 38 K CB 1.477 33.868 32.500 -0.183 0.000 1.118 38 K HN -0.124 nan 8.250 nan 0.000 0.441 39 P HA 0.091 nan 4.420 nan 0.000 0.277 39 P C -0.999 176.211 177.300 -0.150 0.000 1.240 39 P CA -0.625 62.400 63.100 -0.125 0.000 0.798 39 P CB 0.858 32.494 31.700 -0.106 0.000 0.979 40 V N 0.189 120.014 119.914 -0.148 0.000 2.588 40 V HA 0.619 4.740 4.120 0.002 0.000 0.304 40 V C -0.595 175.400 176.094 -0.165 0.000 1.042 40 V CA -0.861 61.346 62.300 -0.154 0.000 0.877 40 V CB 1.432 33.182 31.823 -0.121 0.000 0.996 40 V HN 0.276 nan 8.190 nan 0.000 0.425 41 I N 6.622 127.071 120.570 -0.203 0.000 2.392 41 I HA 0.761 4.932 4.170 0.002 0.000 0.295 41 I C 0.124 176.129 176.117 -0.187 0.000 0.985 41 I CA -0.460 60.702 61.300 -0.230 0.000 1.221 41 I CB 1.710 39.497 38.000 -0.355 0.000 1.366 41 I HN 0.947 nan 8.210 nan 0.000 0.467 42 M N 3.677 123.193 119.600 -0.141 0.000 2.682 42 M HA 0.693 5.174 4.480 0.002 0.000 0.272 42 M C -0.740 175.528 176.300 -0.053 0.000 1.232 42 M CA -0.709 54.535 55.300 -0.094 0.000 0.849 42 M CB 1.805 34.381 32.600 -0.041 0.000 1.695 42 M HN 0.515 nan 8.290 nan 0.000 0.481 43 G N 0.759 109.557 108.800 -0.003 0.000 2.616 43 G HA2 0.355 4.316 3.960 0.002 0.000 0.268 43 G HA3 0.355 4.316 3.960 0.002 0.000 0.268 43 G C 0.178 175.126 174.900 0.080 0.000 1.213 43 G CA -0.591 44.537 45.100 0.046 0.000 0.926 43 G HN 0.951 nan 8.290 nan 0.000 0.523 44 R N -0.987 119.556 120.500 0.072 0.000 2.080 44 R HA -0.127 4.214 4.340 0.002 0.000 0.236 44 R C 2.293 178.672 176.300 0.132 0.000 1.137 44 R CA 1.980 58.156 56.100 0.127 0.000 0.943 44 R CB -0.492 29.842 30.300 0.058 0.000 0.846 44 R HN 0.813 nan 8.270 nan 0.000 0.431 45 H N -1.142 118.019 119.070 0.151 0.000 2.319 45 H HA -0.102 4.455 4.556 0.002 0.000 0.297 45 H C 2.112 177.493 175.328 0.089 0.000 1.097 45 H CA 2.202 58.312 56.048 0.104 0.000 1.285 45 H CB -0.186 29.617 29.762 0.070 0.000 1.368 45 H HN 0.224 nan 8.280 nan 0.000 0.495 46 T N 0.608 115.293 114.554 0.218 0.000 2.788 46 T HA -0.236 4.115 4.350 0.002 0.000 0.268 46 T C 1.714 176.517 174.700 0.172 0.000 1.044 46 T CA 1.199 63.383 62.100 0.140 0.000 1.139 46 T CB -0.439 68.478 68.868 0.082 0.000 0.867 46 T HN 0.562 nan 8.240 nan 0.000 0.454 47 W N 2.184 123.477 121.300 -0.012 0.000 2.317 47 W HA -0.225 4.436 4.660 0.002 0.000 0.318 47 W C 1.941 178.460 176.519 -0.001 0.000 1.227 47 W CA 1.396 58.720 57.345 -0.035 0.000 1.269 47 W CB -0.149 29.275 29.460 -0.060 0.000 1.155 47 W HN 0.368 nan 8.180 nan 0.000 0.484 48 E N 0.480 120.627 120.200 -0.090 0.000 2.033 48 E HA -0.245 4.107 4.350 0.002 0.000 0.199 48 E C 2.241 178.717 176.600 -0.207 0.000 1.011 48 E CA 2.260 58.505 56.400 -0.258 0.000 0.815 48 E CB -0.739 28.942 29.700 -0.032 0.000 0.755 48 E HN 0.166 nan 8.360 nan 0.000 0.451 49 S N 1.133 116.788 115.700 -0.075 0.000 2.372 49 S HA -0.212 4.259 4.470 0.002 0.000 0.227 49 S C 2.062 176.584 174.600 -0.131 0.000 1.044 49 S CA 1.227 59.377 58.200 -0.084 0.000 1.050 49 S CB -0.396 62.773 63.200 -0.052 0.000 0.901 49 S HN 0.239 nan 8.310 nan 0.000 0.447 50 I N 0.928 121.420 120.570 -0.129 0.000 2.335 50 I HA -0.153 4.018 4.170 0.002 0.000 0.251 50 I C 2.408 178.389 176.117 -0.226 0.000 1.129 50 I CA 0.986 62.204 61.300 -0.136 0.000 1.402 50 I CB -1.095 36.885 38.000 -0.033 0.000 1.069 50 I HN 0.542 nan 8.210 nan 0.000 0.424 51 G N 1.403 109.969 108.800 -0.389 0.000 3.444 51 G HA2 -0.353 3.608 3.960 0.002 0.000 0.222 51 G HA3 -0.353 3.608 3.960 0.002 0.000 0.222 51 G C 0.510 175.112 174.900 -0.496 0.000 1.358 51 G CA 0.628 45.487 45.100 -0.401 0.000 0.880 51 G HN 0.530 nan 8.290 nan 0.000 0.555 52 R N 0.153 120.469 120.500 -0.307 0.000 2.855 52 R HA 0.710 5.051 4.340 0.002 0.000 0.266 52 R C -3.273 173.097 176.300 0.116 0.000 1.034 52 R CA -1.949 54.073 56.100 -0.130 0.000 0.944 52 R CB 0.076 30.353 30.300 -0.037 0.000 1.219 52 R HN 0.198 nan 8.270 nan 0.000 0.474 53 P HA 0.063 nan 4.420 nan 0.000 0.264 53 P C -0.639 176.742 177.300 0.136 0.000 1.193 53 P CA 0.004 63.261 63.100 0.263 0.000 0.763 53 P CB 0.348 32.155 31.700 0.179 0.000 0.810 54 L N 6.045 127.340 121.223 0.119 0.000 2.361 54 L HA 0.232 4.573 4.340 0.002 0.000 0.278 54 L C -1.721 175.172 176.870 0.038 0.000 1.113 54 L CA -1.950 52.939 54.840 0.082 0.000 0.849 54 L CB -0.027 42.089 42.059 0.095 0.000 1.155 54 L HN 0.216 nan 8.230 nan 0.000 0.452 55 P HA 0.072 nan 4.420 nan 0.000 0.271 55 P C 0.808 178.098 177.300 -0.015 0.000 1.218 55 P CA 0.269 63.374 63.100 0.008 0.000 0.780 55 P CB 1.046 32.752 31.700 0.010 0.000 0.901 56 G N 1.640 110.425 108.800 -0.025 0.000 2.162 56 G HA2 -0.260 3.701 3.960 0.002 0.000 0.260 56 G HA3 -0.260 3.701 3.960 0.002 0.000 0.260 56 G C 0.126 174.988 174.900 -0.063 0.000 0.976 56 G CA -0.004 45.070 45.100 -0.044 0.000 0.655 56 G HN 0.672 nan 8.290 nan 0.000 0.533 57 R N -0.716 119.747 120.500 -0.062 0.000 2.740 57 R HA 0.534 4.875 4.340 0.002 0.000 0.273 57 R C -0.378 175.876 176.300 -0.076 0.000 0.998 57 R CA -0.960 55.091 56.100 -0.083 0.000 0.900 57 R CB 1.571 31.814 30.300 -0.095 0.000 1.223 57 R HN 0.122 nan 8.270 nan 0.000 0.466 58 K N 2.119 122.464 120.400 -0.091 0.000 2.276 58 K HA 0.180 4.501 4.320 0.002 0.000 0.285 58 K C -0.806 175.716 176.600 -0.130 0.000 1.062 58 K CA -0.163 56.064 56.287 -0.100 0.000 0.918 58 K CB 0.571 33.015 32.500 -0.093 0.000 1.055 58 K HN 0.543 nan 8.250 nan 0.000 0.477 59 N N 5.888 124.492 118.700 -0.160 0.000 2.419 59 N HA 0.199 4.940 4.740 0.002 0.000 0.264 59 N C -0.627 174.695 175.510 -0.314 0.000 1.031 59 N CA -0.262 52.654 53.050 -0.225 0.000 0.951 59 N CB 0.997 39.328 38.487 -0.261 0.000 1.101 59 N HN 0.415 nan 8.380 nan 0.000 0.488 60 I N 4.099 124.500 120.570 -0.283 0.000 2.355 60 I HA 0.338 4.509 4.170 0.002 0.000 0.288 60 I C -0.377 175.526 176.117 -0.355 0.000 0.999 60 I CA -0.766 60.354 61.300 -0.300 0.000 1.163 60 I CB 1.293 39.185 38.000 -0.181 0.000 1.316 60 I HN 0.251 nan 8.210 nan 0.000 0.454 61 I N 7.170 127.410 120.570 -0.551 0.000 2.321 61 I HA 0.324 4.496 4.170 0.002 0.000 0.291 61 I C -0.080 175.875 176.117 -0.270 0.000 0.998 61 I CA -0.651 60.291 61.300 -0.598 0.000 1.227 61 I CB 1.558 38.727 38.000 -1.385 0.000 1.368 61 I HN 0.501 nan 8.210 nan 0.000 0.466 62 L N 5.975 127.143 121.223 -0.092 0.000 2.259 62 L HA 0.391 4.732 4.340 0.002 0.000 0.288 62 L C 0.147 177.078 176.870 0.101 0.000 1.051 62 L CA 0.163 55.030 54.840 0.045 0.000 0.824 62 L CB 0.768 42.881 42.059 0.090 0.000 1.206 62 L HN 0.810 nan 8.230 nan 0.000 0.429 63 S N 1.066 116.863 115.700 0.162 0.000 2.570 63 S HA 0.283 4.754 4.470 0.002 0.000 0.270 63 S C 0.571 175.238 174.600 0.111 0.000 1.149 63 S CA -0.024 58.270 58.200 0.157 0.000 0.837 63 S CB 1.859 65.220 63.200 0.269 0.000 1.124 63 S HN 0.587 nan 8.310 nan 0.000 0.465 64 S N 1.420 117.157 115.700 0.062 0.000 2.558 64 S HA 0.251 4.722 4.470 0.002 0.000 0.217 64 S C 0.386 174.988 174.600 0.004 0.000 0.975 64 S CA 0.170 58.389 58.200 0.032 0.000 0.912 64 S CB -0.219 62.995 63.200 0.024 0.000 0.776 64 S HN 0.601 nan 8.310 nan 0.000 0.526 65 Q N 2.064 121.856 119.800 -0.012 0.000 2.257 65 Q HA 0.595 4.936 4.340 0.002 0.000 0.262 65 Q C -2.748 173.151 176.000 -0.169 0.000 0.997 65 Q CA -2.290 53.466 55.803 -0.079 0.000 0.873 65 Q CB 1.248 29.927 28.738 -0.098 0.000 1.312 65 Q HN 0.150 nan 8.270 nan 0.000 0.450 66 P HA 0.058 nan 4.420 nan 0.000 0.268 66 P C -0.051 176.796 177.300 -0.754 0.000 1.208 66 P CA -0.048 62.846 63.100 -0.343 0.000 0.777 66 P CB 0.415 31.967 31.700 -0.247 0.000 0.875 67 G N 0.442 108.531 108.800 -1.185 0.000 2.631 67 G HA2 0.438 4.400 3.960 0.002 0.000 0.271 67 G HA3 0.438 4.400 3.960 0.002 0.000 0.271 67 G C -0.364 173.857 174.900 -1.132 0.000 1.302 67 G CA 0.006 43.531 45.100 -2.625 0.000 1.002 67 G HN 0.599 nan 8.290 nan 0.000 0.519 68 T N -2.375 111.787 114.554 -0.652 0.000 4.898 68 T HA 0.254 4.606 4.350 0.002 0.000 0.313 68 T C -0.920 173.846 174.700 0.110 0.000 0.900 68 T CA -0.195 61.795 62.100 -0.183 0.000 0.811 68 T CB -0.048 68.728 68.868 -0.152 0.000 0.848 68 T HN 0.614 nan 8.240 nan 0.000 0.377 69 D N 0.474 121.024 120.400 0.250 0.000 2.614 69 D HA 0.232 4.873 4.640 0.002 0.000 0.203 69 D C -0.846 175.653 176.300 0.331 0.000 1.312 69 D CA -0.292 53.920 54.000 0.354 0.000 0.889 69 D CB 1.776 42.917 40.800 0.568 0.000 1.615 69 D HN -0.126 nan 8.370 nan 0.000 0.567 70 D N 2.020 122.536 120.400 0.194 0.000 2.349 70 D HA 0.071 4.712 4.640 0.002 0.000 0.224 70 D C 1.585 177.944 176.300 0.099 0.000 1.029 70 D CA 0.290 54.377 54.000 0.145 0.000 0.879 70 D CB 0.364 41.218 40.800 0.089 0.000 0.906 70 D HN 0.408 nan 8.370 nan 0.000 0.528 71 R N -0.034 120.529 120.500 0.104 0.000 2.276 71 R HA 0.061 4.402 4.340 0.002 0.000 0.203 71 R C 1.002 177.278 176.300 -0.041 0.000 1.017 71 R CA 0.313 56.446 56.100 0.055 0.000 1.010 71 R CB 0.216 30.582 30.300 0.109 0.000 0.900 71 R HN 0.096 nan 8.270 nan 0.000 0.469 72 V N -3.030 116.797 119.914 -0.146 0.000 3.113 72 V HA 0.519 4.640 4.120 0.002 0.000 0.316 72 V C -0.410 175.451 176.094 -0.389 0.000 1.125 72 V CA -0.970 61.088 62.300 -0.402 0.000 1.026 72 V CB 2.234 33.532 31.823 -0.874 0.000 1.080 72 V HN -0.144 nan 8.190 nan 0.000 0.444 73 T N 2.247 116.522 114.554 -0.465 0.000 2.743 73 T HA 0.486 4.838 4.350 0.002 0.000 0.292 73 T C -1.051 173.397 174.700 -0.420 0.000 0.972 73 T CA 0.310 62.231 62.100 -0.299 0.000 0.967 73 T CB 0.321 69.071 68.868 -0.197 0.000 0.926 73 T HN 0.699 nan 8.240 nan 0.000 0.459 74 W N 3.433 124.648 121.300 -0.142 0.000 2.391 74 W HA 0.577 5.238 4.660 0.002 0.000 0.311 74 W C -0.053 176.419 176.519 -0.078 0.000 1.087 74 W CA -0.797 56.471 57.345 -0.128 0.000 1.209 74 W CB 1.027 30.418 29.460 -0.115 0.000 1.273 74 W HN 0.534 nan 8.180 nan 0.000 0.482 75 V N 0.517 120.520 119.914 0.148 0.000 2.876 75 V HA 0.557 4.678 4.120 0.002 0.000 0.312 75 V C -0.011 176.148 176.094 0.108 0.000 1.085 75 V CA -1.541 60.818 62.300 0.099 0.000 0.945 75 V CB 2.332 34.187 31.823 0.052 0.000 1.017 75 V HN 0.648 nan 8.190 nan 0.000 0.428 76 K N 2.016 122.464 120.400 0.079 0.000 2.358 76 K HA 0.404 4.726 4.320 0.002 0.000 0.197 76 K C 0.434 177.059 176.600 0.043 0.000 1.025 76 K CA 0.713 57.037 56.287 0.062 0.000 1.104 76 K CB 0.637 33.162 32.500 0.043 0.000 0.855 76 K HN 0.993 nan 8.250 nan 0.000 0.531 77 S N -2.005 113.720 115.700 0.041 0.000 2.565 77 S HA 0.186 4.657 4.470 0.002 0.000 0.269 77 S C 0.722 175.330 174.600 0.013 0.000 1.153 77 S CA -0.948 57.262 58.200 0.017 0.000 0.835 77 S CB 1.413 64.615 63.200 0.005 0.000 1.122 77 S HN -0.205 nan 8.310 nan 0.000 0.462 78 V N 1.592 121.473 119.914 -0.056 0.000 2.392 78 V HA -0.135 3.986 4.120 0.002 0.000 0.249 78 V C 2.006 178.075 176.094 -0.042 0.000 1.059 78 V CA 2.374 64.585 62.300 -0.147 0.000 1.051 78 V CB -0.721 30.846 31.823 -0.427 0.000 0.658 78 V HN 0.899 nan 8.190 nan 0.000 0.455 79 D N -0.797 119.588 120.400 -0.026 0.000 2.162 79 D HA -0.145 4.496 4.640 0.002 0.000 0.203 79 D C 2.116 178.437 176.300 0.034 0.000 0.967 79 D CA 1.165 55.170 54.000 0.007 0.000 0.840 79 D CB 0.100 40.898 40.800 -0.003 0.000 0.972 79 D HN 0.601 nan 8.370 nan 0.000 0.482 80 E N 1.236 121.455 120.200 0.031 0.000 2.051 80 E HA -0.173 4.178 4.350 0.002 0.000 0.192 80 E C 2.074 178.704 176.600 0.050 0.000 0.991 80 E CA 1.064 57.485 56.400 0.036 0.000 0.799 80 E CB 0.032 29.752 29.700 0.033 0.000 0.748 80 E HN 0.101 nan 8.360 nan 0.000 0.449 81 A N 1.005 123.873 122.820 0.080 0.000 1.917 81 A HA -0.208 4.113 4.320 0.002 0.000 0.219 81 A C 2.151 179.797 177.584 0.104 0.000 1.182 81 A CA 1.736 53.837 52.037 0.107 0.000 0.633 81 A CB -0.697 18.437 19.000 0.223 0.000 0.819 81 A HN 0.388 nan 8.150 nan 0.000 0.448 82 I N -0.632 120.017 120.570 0.132 0.000 2.546 82 I HA -0.162 4.009 4.170 0.002 0.000 0.255 82 I C 2.837 178.987 176.117 0.055 0.000 1.163 82 I CA 0.731 62.097 61.300 0.110 0.000 1.457 82 I CB -0.249 37.837 38.000 0.142 0.000 1.092 82 I HN 0.343 nan 8.210 nan 0.000 0.434 83 A N 1.010 123.855 122.820 0.042 0.000 1.855 83 A HA -0.124 4.198 4.320 0.002 0.000 0.215 83 A C 2.568 180.160 177.584 0.013 0.000 1.191 83 A CA 1.612 53.663 52.037 0.024 0.000 0.613 83 A CB -0.959 18.053 19.000 0.019 0.000 0.829 83 A HN 0.378 nan 8.150 nan 0.000 0.442 84 A N -1.255 121.571 122.820 0.011 0.000 2.093 84 A HA -0.241 4.080 4.320 0.002 0.000 0.222 84 A C 2.096 179.669 177.584 -0.017 0.000 1.162 84 A CA 1.752 53.785 52.037 -0.006 0.000 0.655 84 A CB -1.311 17.679 19.000 -0.016 0.000 0.805 84 A HN 0.603 nan 8.150 nan 0.000 0.461 85 C N -1.620 117.674 119.300 -0.009 0.000 2.472 85 C HA 0.405 4.866 4.460 0.002 0.000 0.278 85 C C 1.757 176.736 174.990 -0.019 0.000 1.447 85 C CA 0.353 59.358 59.018 -0.021 0.000 1.773 85 C CB -1.936 25.795 27.740 -0.014 0.000 1.793 85 C HN 1.157 nan 8.230 nan 0.000 0.544 86 G N 0.894 109.688 108.800 -0.010 0.000 2.804 86 G HA2 -0.162 3.799 3.960 0.002 0.000 0.230 86 G HA3 -0.162 3.799 3.960 0.002 0.000 0.230 86 G C -0.943 173.953 174.900 -0.007 0.000 1.386 86 G CA -0.302 44.792 45.100 -0.010 0.000 0.875 86 G HN 0.488 nan 8.290 nan 0.000 0.557 87 D N 1.052 121.447 120.400 -0.008 0.000 2.441 87 D HA 0.406 5.047 4.640 0.002 0.000 0.221 87 D C 0.695 176.987 176.300 -0.012 0.000 1.156 87 D CA 0.507 54.503 54.000 -0.006 0.000 0.896 87 D CB 1.145 41.942 40.800 -0.005 0.000 1.028 87 D HN 0.928 nan 8.370 nan 0.000 0.509 88 V N -0.074 119.832 119.914 -0.014 0.000 3.040 88 V HA 0.418 4.539 4.120 0.002 0.000 0.312 88 V C -1.948 174.136 176.094 -0.017 0.000 1.115 88 V CA -1.719 60.568 62.300 -0.022 0.000 0.998 88 V CB 1.681 33.484 31.823 -0.034 0.000 1.042 88 V HN 0.028 nan 8.190 nan 0.000 0.433 89 P HA 0.093 nan 4.420 nan 0.000 0.218 89 P C 0.154 177.449 177.300 -0.009 0.000 1.149 89 P CA 1.074 64.165 63.100 -0.014 0.000 0.817 89 P CB 0.361 32.049 31.700 -0.021 0.000 0.785 90 E N -0.934 119.252 120.200 -0.023 0.000 2.321 90 E HA 0.460 4.811 4.350 0.002 0.000 0.278 90 E C -1.091 175.480 176.600 -0.048 0.000 0.902 90 E CA -0.618 55.769 56.400 -0.022 0.000 0.758 90 E CB 1.827 31.511 29.700 -0.026 0.000 1.213 90 E HN -0.118 nan 8.360 nan 0.000 0.426 91 I N 3.202 123.748 120.570 -0.040 0.000 2.493 91 I HA 0.404 4.575 4.170 0.002 0.000 0.298 91 I C -0.506 175.551 176.117 -0.101 0.000 0.998 91 I CA -1.032 60.223 61.300 -0.075 0.000 1.137 91 I CB 1.483 39.450 38.000 -0.055 0.000 1.310 91 I HN 0.362 nan 8.210 nan 0.000 0.445 92 M N 5.974 125.481 119.600 -0.154 0.000 2.078 92 M HA 0.334 4.815 4.480 0.002 0.000 0.320 92 M C -0.721 175.469 176.300 -0.184 0.000 0.969 92 M CA -0.750 54.450 55.300 -0.166 0.000 0.929 92 M CB 1.503 33.959 32.600 -0.240 0.000 1.504 92 M HN 0.150 nan 8.290 nan 0.000 0.419 93 V N 5.835 125.658 119.914 -0.152 0.000 2.368 93 V HA 0.246 4.367 4.120 0.002 0.000 0.266 93 V C 1.315 177.407 176.094 -0.004 0.000 1.045 93 V CA -0.160 62.010 62.300 -0.217 0.000 0.899 93 V CB 0.552 32.209 31.823 -0.276 0.000 1.006 93 V HN 0.847 nan 8.190 nan 0.000 0.470 94 I N 2.544 123.065 120.570 -0.081 0.000 3.875 94 I HA 0.659 4.831 4.170 0.002 0.000 0.329 94 I C 0.805 176.728 176.117 -0.323 0.000 1.295 94 I CA 0.363 61.681 61.300 0.030 0.000 1.129 94 I CB -0.235 37.877 38.000 0.187 0.000 1.008 94 I HN 0.718 nan 8.210 nan 0.000 0.413 95 G N 0.815 109.058 108.800 -0.927 0.000 2.610 95 G HA2 -0.044 3.917 3.960 0.002 0.000 0.304 95 G HA3 -0.044 3.917 3.960 0.002 0.000 0.304 95 G C 0.103 174.798 174.900 -0.341 0.000 1.309 95 G CA -0.598 43.797 45.100 -1.175 0.000 0.906 95 G HN 0.681 nan 8.290 nan 0.000 0.521 96 G N -0.852 107.871 108.800 -0.129 0.000 2.527 96 G HA2 0.523 4.484 3.960 0.002 0.000 0.279 96 G HA3 0.523 4.484 3.960 0.002 0.000 0.279 96 G C 1.700 176.605 174.900 0.007 0.000 1.374 96 G CA 1.101 46.179 45.100 -0.038 0.000 1.053 96 G HN 2.011 nan 8.290 nan 0.000 0.539 97 G N -0.200 108.739 108.800 0.231 0.000 2.553 97 G HA2 -0.266 3.695 3.960 0.002 0.000 0.218 97 G HA3 -0.266 3.695 3.960 0.002 0.000 0.218 97 G C 1.939 176.981 174.900 0.236 0.000 1.195 97 G CA 1.189 46.483 45.100 0.324 0.000 0.779 97 G HN 0.431 nan 8.290 nan 0.000 0.577 98 R N 0.175 120.775 120.500 0.168 0.000 2.083 98 R HA -0.059 4.283 4.340 0.002 0.000 0.237 98 R C 2.754 179.143 176.300 0.148 0.000 1.137 98 R CA 1.122 57.307 56.100 0.141 0.000 0.951 98 R CB -1.453 28.924 30.300 0.128 0.000 0.851 98 R HN 0.368 nan 8.270 nan 0.000 0.434 99 V N 0.671 120.667 119.914 0.136 0.000 2.219 99 V HA -0.302 3.819 4.120 0.002 0.000 0.248 99 V C 2.183 178.460 176.094 0.305 0.000 1.053 99 V CA 1.972 64.382 62.300 0.185 0.000 1.009 99 V CB -0.792 31.070 31.823 0.065 0.000 0.636 99 V HN 0.159 nan 8.190 nan 0.000 0.445 100 Y N 0.418 120.858 120.300 0.233 0.000 2.228 100 Y HA -0.277 4.274 4.550 0.002 0.000 0.285 100 Y C 2.598 178.569 175.900 0.119 0.000 1.178 100 Y CA 1.815 60.033 58.100 0.196 0.000 1.202 100 Y CB -0.580 37.965 38.460 0.143 0.000 0.974 100 Y HN 0.405 nan 8.280 nan 0.000 0.527 101 E N -0.263 120.085 120.200 0.247 0.000 2.072 101 E HA -0.236 4.115 4.350 0.002 0.000 0.191 101 E C 2.024 178.689 176.600 0.108 0.000 0.985 101 E CA 1.148 57.623 56.400 0.124 0.000 0.801 101 E CB -0.026 29.728 29.700 0.090 0.000 0.750 101 E HN 0.582 nan 8.360 nan 0.000 0.452 102 Q N -0.879 118.984 119.800 0.105 0.000 2.119 102 Q HA -0.122 4.219 4.340 0.002 0.000 0.201 102 Q C 1.694 177.632 176.000 -0.103 0.000 0.972 102 Q CA 1.204 56.986 55.803 -0.034 0.000 0.847 102 Q CB 0.039 28.715 28.738 -0.103 0.000 0.903 102 Q HN 0.300 nan 8.270 nan 0.000 0.433 103 F N -0.517 119.497 119.950 0.106 0.000 2.569 103 F HA -0.043 4.485 4.527 0.002 0.000 0.295 103 F C 1.812 177.700 175.800 0.146 0.000 1.115 103 F CA -0.031 58.042 58.000 0.121 0.000 1.450 103 F CB -0.049 39.033 39.000 0.136 0.000 1.107 103 F HN 0.047 nan 8.300 nan 0.000 0.563 104 L N 1.831 123.232 121.223 0.297 0.000 2.010 104 L HA -0.205 4.136 4.340 0.002 0.000 0.219 104 L C -0.588 176.452 176.870 0.284 0.000 1.077 104 L CA 2.403 57.403 54.840 0.266 0.000 0.773 104 L CB -1.796 40.365 42.059 0.170 0.000 0.892 104 L HN -0.068 nan 8.230 nan 0.000 0.436 105 P HA -0.198 nan 4.420 nan 0.000 0.217 105 P C 1.099 178.483 177.300 0.140 0.000 1.148 105 P CA 1.802 64.990 63.100 0.147 0.000 0.828 105 P CB -0.132 31.616 31.700 0.081 0.000 0.783 106 K N -0.928 119.572 120.400 0.168 0.000 2.314 106 K HA 0.233 4.555 4.320 0.002 0.000 0.198 106 K C 1.152 177.876 176.600 0.208 0.000 1.045 106 K CA 0.012 56.397 56.287 0.164 0.000 0.988 106 K CB -0.126 32.474 32.500 0.166 0.000 0.783 106 K HN 0.022 nan 8.250 nan 0.000 0.484 107 A N 1.538 124.530 122.820 0.288 0.000 2.531 107 A HA -0.042 4.280 4.320 0.002 0.000 0.236 107 A C 0.511 178.297 177.584 0.335 0.000 1.062 107 A CA 0.185 52.423 52.037 0.335 0.000 0.760 107 A CB 0.377 19.608 19.000 0.385 0.000 0.995 107 A HN 0.215 nan 8.150 nan 0.000 0.501 108 Q N 0.113 120.083 119.800 0.282 0.000 2.431 108 Q HA 0.242 4.583 4.340 0.002 0.000 0.244 108 Q C 0.433 176.629 176.000 0.326 0.000 0.880 108 Q CA 0.959 56.876 55.803 0.190 0.000 0.954 108 Q CB 0.519 29.317 28.738 0.100 0.000 1.105 108 Q HN 0.732 nan 8.270 nan 0.000 0.558 109 K N 0.328 120.917 120.400 0.316 0.000 2.464 109 K HA 0.524 4.845 4.320 0.002 0.000 0.253 109 K C -1.626 175.035 176.600 0.102 0.000 0.933 109 K CA -0.459 55.957 56.287 0.214 0.000 0.801 109 K CB 1.238 33.758 32.500 0.034 0.000 1.271 109 K HN -0.031 nan 8.250 nan 0.000 0.430 110 L N 4.284 125.459 121.223 -0.081 0.000 2.333 110 L HA 0.448 4.789 4.340 0.002 0.000 0.280 110 L C -1.230 175.548 176.870 -0.154 0.000 1.004 110 L CA -1.035 53.694 54.840 -0.186 0.000 0.820 110 L CB 1.124 42.876 42.059 -0.511 0.000 1.247 110 L HN 0.595 nan 8.230 nan 0.000 0.416 111 Y N 4.236 124.527 120.300 -0.015 0.000 2.491 111 Y HA 0.519 5.071 4.550 0.002 0.000 0.334 111 Y C -0.098 175.846 175.900 0.073 0.000 0.969 111 Y CA -0.480 57.695 58.100 0.125 0.000 1.241 111 Y CB 0.830 39.374 38.460 0.140 0.000 1.105 111 Y HN 0.334 nan 8.280 nan 0.000 0.503 112 L N 3.091 124.390 121.223 0.127 0.000 2.334 112 L HA 0.652 4.993 4.340 0.002 0.000 0.276 112 L C -0.235 176.546 176.870 -0.148 0.000 1.014 112 L CA -0.733 54.013 54.840 -0.158 0.000 0.815 112 L CB 2.068 43.832 42.059 -0.492 0.000 1.268 112 L HN 0.417 nan 8.230 nan 0.000 0.428 113 T N 1.082 115.493 114.554 -0.239 0.000 2.842 113 T HA 0.355 4.707 4.350 0.002 0.000 0.308 113 T C -0.447 174.043 174.700 -0.349 0.000 1.041 113 T CA -0.543 61.449 62.100 -0.180 0.000 0.964 113 T CB 0.111 68.952 68.868 -0.045 0.000 0.972 113 T HN 0.353 nan 8.240 nan 0.000 0.460 114 H N 3.498 122.473 119.070 -0.159 0.000 2.604 114 H HA 0.402 4.959 4.556 0.002 0.000 0.306 114 H C -0.126 175.067 175.328 -0.226 0.000 1.075 114 H CA -0.386 55.557 56.048 -0.176 0.000 1.357 114 H CB 1.260 30.963 29.762 -0.099 0.000 1.426 114 H HN 0.453 nan 8.280 nan 0.000 0.470 115 I N 2.468 122.904 120.570 -0.223 0.000 2.359 115 I HA -0.031 4.140 4.170 0.002 0.000 0.294 115 I C 0.391 176.364 176.117 -0.240 0.000 0.987 115 I CA -0.539 60.567 61.300 -0.323 0.000 1.225 115 I CB 1.314 38.907 38.000 -0.678 0.000 1.366 115 I HN 0.509 nan 8.210 nan 0.000 0.466 116 D N 6.406 126.708 120.400 -0.164 0.000 2.470 116 D HA 0.562 5.204 4.640 0.002 0.000 0.226 116 D C -0.741 175.421 176.300 -0.230 0.000 1.196 116 D CA 0.218 54.153 54.000 -0.109 0.000 0.979 116 D CB 0.299 41.107 40.800 0.014 0.000 1.059 116 D HN 0.648 nan 8.370 nan 0.000 0.515 117 A N 3.343 126.004 122.820 -0.266 0.000 2.562 117 A HA 0.220 4.541 4.320 0.002 0.000 0.305 117 A C -0.637 176.857 177.584 -0.150 0.000 1.059 117 A CA -0.850 51.002 52.037 -0.309 0.000 0.835 117 A CB 0.765 19.247 19.000 -0.865 0.000 1.299 117 A HN 0.349 nan 8.150 nan 0.000 0.392 118 E N 1.858 122.026 120.200 -0.055 0.000 2.166 118 E HA 0.431 4.782 4.350 0.002 0.000 0.279 118 E C -1.174 175.443 176.600 0.028 0.000 1.095 118 E CA 0.087 56.486 56.400 -0.002 0.000 0.888 118 E CB 0.781 30.491 29.700 0.016 0.000 1.041 118 E HN 0.511 nan 8.360 nan 0.000 0.414 119 V N 4.548 124.489 119.914 0.045 0.000 2.876 119 V HA 0.241 4.362 4.120 0.002 0.000 0.312 119 V C -0.837 175.291 176.094 0.056 0.000 1.085 119 V CA -0.735 61.608 62.300 0.072 0.000 0.945 119 V CB 2.338 34.248 31.823 0.146 0.000 1.017 119 V HN 0.685 nan 8.190 nan 0.000 0.428 120 E N 2.541 122.769 120.200 0.047 0.000 2.249 120 E HA 0.650 5.001 4.350 0.002 0.000 0.280 120 E C 0.057 176.677 176.600 0.034 0.000 1.016 120 E CA 0.042 56.469 56.400 0.045 0.000 0.830 120 E CB 1.883 31.608 29.700 0.042 0.000 1.081 120 E HN 0.884 nan 8.360 nan 0.000 0.395 121 G N 1.217 110.037 108.800 0.034 0.000 3.021 121 G HA2 0.255 4.216 3.960 0.002 0.000 0.290 121 G HA3 0.255 4.216 3.960 0.002 0.000 0.290 121 G C -0.689 174.242 174.900 0.051 0.000 1.291 121 G CA -0.507 44.602 45.100 0.014 0.000 0.834 121 G HN 0.591 nan 8.290 nan 0.000 0.564 122 D N -1.743 118.687 120.400 0.050 0.000 2.510 122 D HA 0.198 4.839 4.640 0.002 0.000 0.234 122 D C 0.407 176.814 176.300 0.178 0.000 1.178 122 D CA 0.223 54.286 54.000 0.106 0.000 0.816 122 D CB 0.667 41.498 40.800 0.052 0.000 1.143 122 D HN 0.289 nan 8.370 nan 0.000 0.526 123 T N -0.136 114.488 114.554 0.118 0.000 2.893 123 T HA 0.477 4.828 4.350 0.002 0.000 0.291 123 T C -0.851 173.872 174.700 0.039 0.000 1.028 123 T CA -0.579 61.631 62.100 0.183 0.000 0.995 123 T CB 2.200 71.150 68.868 0.136 0.000 1.051 123 T HN 0.055 nan 8.240 nan 0.000 0.470 124 H N 0.268 119.430 119.070 0.153 0.000 2.821 124 H HA 0.398 4.956 4.556 0.002 0.000 0.373 124 H C -1.192 174.272 175.328 0.227 0.000 1.165 124 H CA -0.710 55.447 56.048 0.181 0.000 1.154 124 H CB 2.105 31.943 29.762 0.126 0.000 1.765 124 H HN 0.488 nan 8.280 nan 0.000 0.549 125 F N 3.757 123.820 119.950 0.189 0.000 2.412 125 F HA 0.237 4.765 4.527 0.002 0.000 0.348 125 F C -2.089 173.798 175.800 0.146 0.000 1.102 125 F CA -2.174 55.891 58.000 0.108 0.000 1.196 125 F CB 0.694 39.698 39.000 0.007 0.000 1.144 125 F HN 0.283 nan 8.300 nan 0.000 0.541 126 P HA 0.001 nan 4.420 nan 0.000 0.268 126 P C -1.362 175.864 177.300 -0.124 0.000 1.208 126 P CA -0.027 62.900 63.100 -0.287 0.000 0.777 126 P CB 0.414 31.959 31.700 -0.258 0.000 0.875 127 D N 1.535 121.920 120.400 -0.026 0.000 2.339 127 D HA 0.175 4.816 4.640 0.002 0.000 0.241 127 D C -0.743 175.564 176.300 0.012 0.000 1.183 127 D CA -0.476 53.508 54.000 -0.026 0.000 0.859 127 D CB -0.184 40.600 40.800 -0.028 0.000 1.067 127 D HN 0.251 nan 8.370 nan 0.000 0.484 128 Y N 1.262 121.580 120.300 0.029 0.000 2.361 128 Y HA 0.434 4.986 4.550 0.002 0.000 0.332 128 Y C -0.012 175.990 175.900 0.170 0.000 1.101 128 Y CA -1.760 56.401 58.100 0.100 0.000 1.137 128 Y CB 0.633 39.089 38.460 -0.007 0.000 1.207 128 Y HN 0.254 nan 8.280 nan 0.000 0.463 129 E N 6.640 127.048 120.200 0.347 0.000 2.081 129 E HA 0.150 4.501 4.350 0.002 0.000 0.270 129 E C -1.820 175.042 176.600 0.437 0.000 1.180 129 E CA -2.139 54.415 56.400 0.257 0.000 0.926 129 E CB 0.705 30.527 29.700 0.204 0.000 1.035 129 E HN 0.510 nan 8.360 nan 0.000 0.418 130 P HA -0.261 nan 4.420 nan 0.000 0.217 130 P C 0.478 177.983 177.300 0.341 0.000 1.162 130 P CA 1.535 64.850 63.100 0.359 0.000 0.901 130 P CB 0.247 32.038 31.700 0.152 0.000 0.793 131 D N -0.151 120.371 120.400 0.203 0.000 2.218 131 D HA -0.174 4.467 4.640 0.002 0.000 0.194 131 D C 1.359 177.722 176.300 0.105 0.000 1.007 131 D CA 1.435 55.514 54.000 0.131 0.000 0.879 131 D CB -0.715 40.134 40.800 0.081 0.000 0.918 131 D HN 0.299 nan 8.370 nan 0.000 0.449 132 D N -1.463 119.000 120.400 0.106 0.000 2.355 132 D HA -0.016 4.626 4.640 0.002 0.000 0.218 132 D C 0.136 176.262 176.300 -0.290 0.000 1.004 132 D CA 0.221 54.150 54.000 -0.119 0.000 0.880 132 D CB -0.040 40.618 40.800 -0.236 0.000 0.911 132 D HN 0.323 nan 8.370 nan 0.000 0.528 133 W N 1.090 122.463 121.300 0.122 0.000 2.627 133 W HA 0.399 5.060 4.660 0.002 0.000 0.339 133 W C 0.358 176.930 176.519 0.089 0.000 1.058 133 W CA -0.864 56.543 57.345 0.104 0.000 1.223 133 W CB 1.496 31.034 29.460 0.130 0.000 1.389 133 W HN -0.361 nan 8.180 nan 0.000 0.541 134 E N 1.560 121.929 120.200 0.282 0.000 2.155 134 E HA 0.255 4.606 4.350 0.002 0.000 0.264 134 E C -0.760 175.956 176.600 0.193 0.000 0.886 134 E CA -0.431 56.080 56.400 0.185 0.000 0.752 134 E CB 1.562 31.325 29.700 0.105 0.000 1.133 134 E HN 0.289 nan 8.360 nan 0.000 0.414 135 S N 3.541 119.343 115.700 0.170 0.000 2.455 135 S HA 0.093 4.564 4.470 0.002 0.000 0.278 135 S C 0.792 175.478 174.600 0.144 0.000 1.216 135 S CA -0.492 57.802 58.200 0.157 0.000 1.055 135 S CB 0.547 63.829 63.200 0.137 0.000 0.939 135 S HN 0.464 nan 8.310 nan 0.000 0.494 136 V N 3.302 123.317 119.914 0.168 0.000 3.621 136 V HA 0.575 4.696 4.120 0.002 0.000 0.285 136 V C -0.146 176.124 176.094 0.294 0.000 1.346 136 V CA -0.203 62.204 62.300 0.178 0.000 1.104 136 V CB -1.229 30.677 31.823 0.138 0.000 0.913 136 V HN 0.762 nan 8.190 nan 0.000 0.432 137 F N -0.535 119.469 119.950 0.089 0.000 2.690 137 F HA 0.714 5.242 4.527 0.001 0.000 0.311 137 F C -1.115 174.763 175.800 0.131 0.000 1.111 137 F CA -0.225 57.843 58.000 0.114 0.000 1.003 137 F CB 1.435 40.519 39.000 0.141 0.000 1.283 137 F HN -0.135 nan 8.300 nan 0.000 0.442 138 S N 3.389 118.702 115.700 -0.646 0.000 2.533 138 S HA 0.579 5.050 4.470 0.002 0.000 0.271 138 S C -1.958 172.273 174.600 -0.615 0.000 1.143 138 S CA -0.493 57.423 58.200 -0.473 0.000 0.891 138 S CB 1.636 64.723 63.200 -0.188 0.000 1.105 138 S HN 0.849 nan 8.310 nan 0.000 0.468 139 E N 3.571 123.573 120.200 -0.330 0.000 2.367 139 E HA 0.271 4.622 4.350 0.002 0.000 0.292 139 E C -1.783 174.789 176.600 -0.047 0.000 0.900 139 E CA -0.492 55.803 56.400 -0.175 0.000 0.807 139 E CB 0.676 30.316 29.700 -0.099 0.000 1.337 139 E HN 0.440 nan 8.360 nan 0.000 0.394 140 F N 4.013 123.775 119.950 -0.313 0.000 2.370 140 F HA 0.456 4.984 4.527 0.002 0.000 0.324 140 F C -0.439 174.942 175.800 -0.697 0.000 1.116 140 F CA 0.196 57.971 58.000 -0.375 0.000 1.123 140 F CB 0.823 39.634 39.000 -0.314 0.000 1.238 140 F HN 0.480 nan 8.300 nan 0.000 0.536 141 H N 3.308 121.198 119.070 -1.967 0.000 2.966 141 H HA 0.142 4.699 4.556 0.002 0.000 0.347 141 H C -1.122 173.364 175.328 -1.403 0.000 1.048 141 H CA -0.907 54.274 56.048 -1.445 0.000 1.295 141 H CB 1.634 30.267 29.762 -1.881 0.000 1.744 141 H HN 0.550 nan 8.280 nan 0.000 0.513 142 D N 1.380 121.451 120.400 -0.550 0.000 2.362 142 D HA 0.229 4.871 4.640 0.002 0.000 0.242 142 D C 0.474 176.681 176.300 -0.154 0.000 1.132 142 D CA -0.035 53.831 54.000 -0.223 0.000 0.907 142 D CB 1.481 42.261 40.800 -0.032 0.000 1.195 142 D HN 0.590 nan 8.370 nan 0.000 0.429 143 A N 1.880 124.667 122.820 -0.055 0.000 2.386 143 A HA 0.337 4.659 4.320 0.002 0.000 0.246 143 A C 0.173 177.764 177.584 0.013 0.000 1.089 143 A CA 0.014 52.057 52.037 0.010 0.000 0.790 143 A CB 0.402 19.401 19.000 -0.000 0.000 1.042 143 A HN 0.707 nan 8.150 nan 0.000 0.497 144 D N -2.644 117.772 120.400 0.027 0.000 2.692 144 D HA 0.457 5.098 4.640 0.002 0.000 0.303 144 D C 0.356 176.662 176.300 0.010 0.000 1.278 144 D CA 0.076 54.090 54.000 0.023 0.000 0.852 144 D CB 0.680 41.506 40.800 0.044 0.000 1.375 144 D HN 0.594 nan 8.370 nan 0.000 0.453 145 A N -0.659 122.167 122.820 0.011 0.000 2.131 145 A HA -0.173 4.148 4.320 0.002 0.000 0.220 145 A C 1.747 179.335 177.584 0.005 0.000 1.158 145 A CA 1.774 53.813 52.037 0.004 0.000 0.665 145 A CB -0.619 18.386 19.000 0.009 0.000 0.795 145 A HN 0.529 nan 8.150 nan 0.000 0.460 146 Q N -1.058 118.752 119.800 0.016 0.000 2.423 146 Q HA 0.105 4.446 4.340 0.002 0.000 0.231 146 Q C -0.425 175.579 176.000 0.006 0.000 0.894 146 Q CA 0.080 55.891 55.803 0.014 0.000 0.938 146 Q CB 0.360 29.113 28.738 0.025 0.000 1.079 146 Q HN 0.559 nan 8.270 nan 0.000 0.552 147 N N 0.599 119.309 118.700 0.016 0.000 2.479 147 N HA 0.064 4.806 4.740 0.002 0.000 0.261 147 N C -0.234 175.271 175.510 -0.008 0.000 0.979 147 N CA 0.011 53.063 53.050 0.004 0.000 0.930 147 N CB 1.844 40.343 38.487 0.021 0.000 1.172 147 N HN -0.059 nan 8.380 nan 0.000 0.499 148 S N 1.197 116.858 115.700 -0.065 0.000 2.493 148 S HA -0.080 4.391 4.470 0.002 0.000 0.243 148 S C 0.269 174.623 174.600 -0.410 0.000 0.991 148 S CA 1.021 59.091 58.200 -0.216 0.000 0.957 148 S CB -0.079 62.969 63.200 -0.254 0.000 0.756 148 S HN 0.527 nan 8.310 nan 0.000 0.521 149 H N -0.067 119.013 119.070 0.017 0.000 2.980 149 H HA 0.353 4.910 4.556 0.002 0.000 0.367 149 H C -0.364 174.992 175.328 0.048 0.000 1.206 149 H CA -0.438 55.618 56.048 0.013 0.000 1.126 149 H CB 1.496 31.243 29.762 -0.024 0.000 1.838 149 H HN 0.280 nan 8.280 nan 0.000 0.552 150 S N 1.041 116.819 115.700 0.130 0.000 2.592 150 S HA 0.484 4.956 4.470 0.002 0.000 0.271 150 S C -0.569 173.959 174.600 -0.119 0.000 1.326 150 S CA -0.398 57.738 58.200 -0.107 0.000 1.024 150 S CB 0.465 63.576 63.200 -0.147 0.000 0.921 150 S HN 0.573 nan 8.310 nan 0.000 0.527 151 Y N -2.198 117.739 120.300 -0.605 0.000 2.670 151 Y HA 0.774 5.325 4.550 0.002 0.000 0.334 151 Y C -0.980 174.520 175.900 -0.666 0.000 1.185 151 Y CA -1.826 55.933 58.100 -0.568 0.000 1.053 151 Y CB 0.696 38.798 38.460 -0.596 0.000 1.298 151 Y HN 0.867 nan 8.280 nan 0.000 0.459 152 C N 2.434 121.546 119.300 -0.312 0.000 2.481 152 C HA 0.741 5.202 4.460 0.002 0.000 0.324 152 C C -1.505 173.383 174.990 -0.169 0.000 1.170 152 C CA -0.740 58.154 59.018 -0.205 0.000 1.361 152 C CB -0.568 27.232 27.740 0.100 0.000 1.977 152 C HN 0.613 nan 8.230 nan 0.000 0.459 153 F N 3.835 123.705 119.950 -0.133 0.000 2.404 153 F HA 0.584 5.112 4.527 0.002 0.000 0.345 153 F C 0.372 176.112 175.800 -0.099 0.000 1.110 153 F CA -0.197 57.579 58.000 -0.373 0.000 1.130 153 F CB 1.111 39.653 39.000 -0.764 0.000 1.129 153 F HN 0.646 nan 8.300 nan 0.000 0.500 154 E N 3.589 123.942 120.200 0.255 0.000 2.314 154 E HA 0.654 5.005 4.350 0.002 0.000 0.272 154 E C -1.739 175.092 176.600 0.385 0.000 0.884 154 E CA -0.608 55.983 56.400 0.318 0.000 0.753 154 E CB 1.690 31.570 29.700 0.300 0.000 1.213 154 E HN 0.559 nan 8.360 nan 0.000 0.432 155 I N 4.795 125.620 120.570 0.424 0.000 2.389 155 I HA 0.326 4.497 4.170 0.002 0.000 0.288 155 I C -0.778 175.418 176.117 0.131 0.000 0.999 155 I CA -0.737 60.694 61.300 0.218 0.000 1.129 155 I CB 1.202 39.277 38.000 0.126 0.000 1.288 155 I HN 0.427 nan 8.210 nan 0.000 0.444 156 L N 6.620 127.864 121.223 0.034 0.000 2.333 156 L HA 0.524 4.865 4.340 0.002 0.000 0.280 156 L C -0.412 176.586 176.870 0.212 0.000 1.004 156 L CA -0.592 54.319 54.840 0.118 0.000 0.820 156 L CB 1.797 43.855 42.059 -0.000 0.000 1.247 156 L HN 0.554 nan 8.230 nan 0.000 0.416 157 E N 3.523 123.886 120.200 0.270 0.000 2.187 157 E HA 0.332 4.683 4.350 0.002 0.000 0.268 157 E C -0.675 176.037 176.600 0.186 0.000 0.896 157 E CA -0.904 55.636 56.400 0.233 0.000 0.766 157 E CB 2.831 32.587 29.700 0.094 0.000 1.142 157 E HN 0.427 nan 8.360 nan 0.000 0.408 158 R N 2.378 122.847 120.500 -0.052 0.000 2.697 158 R HA -0.018 4.323 4.340 0.002 0.000 0.265 158 R C 0.380 176.511 176.300 -0.282 0.000 1.009 158 R CA 0.544 56.291 56.100 -0.588 0.000 1.099 158 R CB 0.544 30.414 30.300 -0.716 0.000 0.965 158 R HN 0.440 nan 8.270 nan 0.000 0.428 159 R N 0.000 120.325 120.500 -0.291 0.000 2.786 159 R HA 0.000 4.341 4.340 0.002 0.000 0.208 159 R CA 0.000 56.017 56.100 -0.139 0.000 0.921 159 R CB 0.000 30.247 30.300 -0.089 0.000 0.687 159 R HN 0.000 nan 8.270 nan 0.000 0.535