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 1dhi_1_B DATA FIRST_RESID 1 DATA SEQUENCE MISLIAALAV DRVIGMENAM PWNLPASLAW 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 0.000 176.345 176.300 0.075 0.000 1.140 1 M CA 0.000 55.339 55.300 0.065 0.000 0.988 1 M CB 0.000 32.643 32.600 0.071 0.000 1.302 2 I N 1.544 122.179 120.570 0.109 0.000 2.412 2 I HA 0.626 4.796 4.170 -0.000 0.000 0.296 2 I C -0.467 175.738 176.117 0.146 0.000 0.987 2 I CA -0.562 60.806 61.300 0.113 0.000 1.180 2 I CB 2.193 40.298 38.000 0.175 0.000 1.340 2 I HN 0.711 nan 8.210 nan 0.000 0.455 3 S N 5.733 121.508 115.700 0.127 0.000 2.542 3 S HA 0.672 5.142 4.470 -0.000 0.000 0.293 3 S C -0.862 173.845 174.600 0.179 0.000 1.089 3 S CA -0.565 57.759 58.200 0.207 0.000 0.961 3 S CB 1.943 65.328 63.200 0.307 0.000 1.062 3 S HN 0.195 nan 8.310 nan 0.000 0.483 4 L N 2.367 123.728 121.223 0.230 0.000 2.325 4 L HA 0.644 4.983 4.340 -0.000 0.000 0.278 4 L C -0.436 176.580 176.870 0.242 0.000 1.023 4 L CA -0.361 54.633 54.840 0.256 0.000 0.811 4 L CB 1.298 43.532 42.059 0.292 0.000 1.249 4 L HN 0.676 nan 8.230 nan 0.000 0.431 5 I N 2.217 122.941 120.570 0.257 0.000 2.466 5 I HA 0.832 5.002 4.170 -0.000 0.000 0.289 5 I C -0.987 175.282 176.117 0.253 0.000 1.026 5 I CA -0.125 61.301 61.300 0.210 0.000 1.078 5 I CB 1.374 39.408 38.000 0.056 0.000 1.249 5 I HN 0.712 nan 8.210 nan 0.000 0.429 6 A N 5.390 128.250 122.820 0.067 0.000 2.594 6 A HA 0.913 5.232 4.320 -0.000 0.000 0.291 6 A C -1.571 175.983 177.584 -0.050 0.000 1.105 6 A CA -0.509 51.534 52.037 0.009 0.000 0.694 6 A CB 1.665 20.374 19.000 -0.485 0.000 1.291 6 A HN 0.932 nan 8.150 nan 0.000 0.410 7 A N 0.770 123.596 122.820 0.010 0.000 2.273 7 A HA 0.683 5.003 4.320 -0.000 0.000 0.315 7 A C -1.302 176.266 177.584 -0.027 0.000 1.256 7 A CA -0.245 51.764 52.037 -0.047 0.000 0.851 7 A CB 0.097 19.090 19.000 -0.012 0.000 1.172 7 A HN 0.774 nan 8.150 nan 0.000 0.508 8 L N 2.168 123.322 121.223 -0.114 0.000 2.341 8 L HA 0.709 5.049 4.340 -0.000 0.000 0.278 8 L C 0.752 177.652 176.870 0.050 0.000 1.005 8 L CA 0.201 55.040 54.840 -0.002 0.000 0.818 8 L CB 1.549 43.570 42.059 -0.063 0.000 1.259 8 L HN 0.835 nan 8.230 nan 0.000 0.418 9 A N 3.139 126.057 122.820 0.162 0.000 2.301 9 A HA 0.670 4.990 4.320 -0.000 0.000 0.287 9 A C -0.080 177.590 177.584 0.142 0.000 1.274 9 A CA -0.534 51.607 52.037 0.173 0.000 0.865 9 A CB 0.259 19.434 19.000 0.292 0.000 1.324 9 A HN 0.392 nan 8.150 nan 0.000 0.508 10 V N 1.157 121.148 119.914 0.129 0.000 2.901 10 V HA 0.102 4.222 4.120 -0.000 0.000 0.307 10 V C 0.304 176.479 176.094 0.135 0.000 1.084 10 V CA 1.399 63.768 62.300 0.115 0.000 1.184 10 V CB 0.178 32.059 31.823 0.097 0.000 0.941 10 V HN 0.969 nan 8.190 nan 0.000 0.493 11 D N 2.317 122.796 120.400 0.131 0.000 3.041 11 D HA -0.205 4.435 4.640 -0.000 0.000 0.220 11 D C 0.892 177.336 176.300 0.240 0.000 1.157 11 D CA 1.092 55.189 54.000 0.162 0.000 0.876 11 D CB -0.845 40.054 40.800 0.165 0.000 1.107 11 D HN 0.881 nan 8.370 nan 0.000 0.422 12 R N -2.848 117.783 120.500 0.219 0.000 3.875 12 R HA -0.208 4.132 4.340 -0.000 0.000 0.321 12 R C -0.040 176.410 176.300 0.250 0.000 1.196 12 R CA 0.777 57.036 56.100 0.266 0.000 0.868 12 R CB -2.204 28.297 30.300 0.336 0.000 1.333 12 R HN 0.215 nan 8.270 nan 0.000 0.522 13 V N 2.121 122.121 119.914 0.143 0.000 2.572 13 V HA 0.044 4.164 4.120 -0.000 0.000 0.291 13 V C 1.829 177.959 176.094 0.061 0.000 1.039 13 V CA 1.055 63.319 62.300 -0.060 0.000 1.055 13 V CB 0.922 32.709 31.823 -0.061 0.000 0.969 13 V HN 0.382 nan 8.190 nan 0.000 0.482 14 I N 1.526 122.119 120.570 0.040 0.000 4.456 14 I HA 0.670 4.840 4.170 -0.000 0.000 0.329 14 I C 0.748 176.915 176.117 0.082 0.000 1.313 14 I CA 0.172 61.566 61.300 0.157 0.000 1.205 14 I CB 0.794 38.972 38.000 0.297 0.000 1.179 14 I HN 0.611 nan 8.210 nan 0.000 0.419 15 G N 1.208 109.994 108.800 -0.024 0.000 2.704 15 G HA2 0.722 4.682 3.960 -0.000 0.000 0.293 15 G HA3 0.722 4.682 3.960 -0.000 0.000 0.293 15 G C -1.502 173.333 174.900 -0.108 0.000 1.421 15 G CA -0.602 44.462 45.100 -0.059 0.000 0.870 15 G HN 0.008 nan 8.290 nan 0.000 0.492 16 M N -0.476 119.055 119.600 -0.116 0.000 2.745 16 M HA 0.375 4.855 4.480 -0.000 0.000 0.290 16 M C 1.077 177.328 176.300 -0.081 0.000 1.262 16 M CA -0.732 54.504 55.300 -0.108 0.000 0.795 16 M CB 2.560 35.072 32.600 -0.147 0.000 1.758 16 M HN 0.666 nan 8.290 nan 0.000 0.461 17 E N 0.452 120.613 120.200 -0.065 0.000 2.051 17 E HA -0.102 4.248 4.350 -0.000 0.000 0.192 17 E C 0.057 176.622 176.600 -0.058 0.000 0.991 17 E CA 1.033 57.403 56.400 -0.050 0.000 0.799 17 E CB 0.154 29.831 29.700 -0.038 0.000 0.748 17 E HN 0.411 nan 8.360 nan 0.000 0.449 18 N N -0.309 118.344 118.700 -0.077 0.000 2.725 18 N HA 0.343 5.083 4.740 -0.000 0.000 0.312 18 N C -0.492 174.944 175.510 -0.124 0.000 1.295 18 N CA -0.343 52.656 53.050 -0.084 0.000 0.914 18 N CB 0.442 38.883 38.487 -0.077 0.000 1.177 18 N HN -0.012 nan 8.380 nan 0.000 0.601 19 A N 0.668 123.410 122.820 -0.129 0.000 2.520 19 A HA 0.146 4.466 4.320 -0.000 0.000 0.235 19 A C 0.580 177.993 177.584 -0.285 0.000 1.065 19 A CA -0.015 51.916 52.037 -0.176 0.000 0.764 19 A CB -0.169 18.748 19.000 -0.138 0.000 1.002 19 A HN 0.467 nan 8.150 nan 0.000 0.502 20 M N 2.924 122.247 119.600 -0.463 0.000 2.245 20 M HA 0.157 4.637 4.480 -0.000 0.000 0.344 20 M C -1.753 174.100 176.300 -0.744 0.000 1.170 20 M CA -2.109 52.684 55.300 -0.845 0.000 1.135 20 M CB -0.034 31.612 32.600 -1.591 0.000 1.574 20 M HN 0.430 nan 8.290 nan 0.000 0.452 21 P HA 0.175 nan 4.420 nan 0.000 0.220 21 P C -1.537 175.770 177.300 0.012 0.000 1.806 21 P CA 0.032 63.002 63.100 -0.216 0.000 0.976 21 P CB -0.762 30.877 31.700 -0.102 0.000 1.952 22 W N -0.158 121.154 121.300 0.019 0.000 3.075 22 W HA 0.593 5.253 4.660 -0.000 0.000 0.334 22 W C -1.728 174.813 176.519 0.036 0.000 1.243 22 W CA -1.627 55.757 57.345 0.066 0.000 1.170 22 W CB 0.002 29.400 29.460 -0.104 0.000 1.452 22 W HN -0.154 nan 8.180 nan 0.000 0.572 23 N N 1.753 120.690 118.700 0.395 0.000 2.617 23 N HA 0.445 5.185 4.740 -0.000 0.000 0.263 23 N C -1.892 173.674 175.510 0.094 0.000 1.074 23 N CA -0.435 52.738 53.050 0.206 0.000 0.841 23 N CB 0.610 39.174 38.487 0.127 0.000 1.221 23 N HN 0.650 nan 8.380 nan 0.000 0.529 24 L N 5.120 126.349 121.223 0.011 0.000 2.529 24 L HA 0.431 4.771 4.340 -0.000 0.000 0.246 24 L C -1.460 175.318 176.870 -0.154 0.000 1.394 24 L CA -1.357 53.374 54.840 -0.181 0.000 0.906 24 L CB 1.813 43.620 42.059 -0.420 0.000 1.170 24 L HN 0.302 nan 8.230 nan 0.000 0.501 25 P HA -0.198 nan 4.420 nan 0.000 0.219 25 P C 1.439 178.710 177.300 -0.048 0.000 1.146 25 P CA 1.214 64.289 63.100 -0.042 0.000 0.808 25 P CB 0.438 32.128 31.700 -0.018 0.000 0.779 26 A N -0.233 122.511 122.820 -0.126 0.000 1.968 26 A HA -0.114 4.206 4.320 -0.000 0.000 0.217 26 A C 2.592 180.201 177.584 0.042 0.000 1.169 26 A CA 1.883 53.885 52.037 -0.059 0.000 0.638 26 A CB -1.405 17.514 19.000 -0.135 0.000 0.812 26 A HN 0.258 nan 8.150 nan 0.000 0.446 27 S N -0.633 114.990 115.700 -0.127 0.000 2.387 27 S HA -0.004 4.466 4.470 -0.000 0.000 0.226 27 S C 1.893 176.600 174.600 0.177 0.000 1.026 27 S CA 1.031 59.270 58.200 0.065 0.000 0.972 27 S CB -0.416 62.659 63.200 -0.208 0.000 0.814 27 S HN 0.499 nan 8.310 nan 0.000 0.477 28 L N 0.983 122.249 121.223 0.072 0.000 2.093 28 L HA -0.016 4.324 4.340 -0.000 0.000 0.208 28 L C 2.885 179.862 176.870 0.178 0.000 1.085 28 L CA 1.129 56.039 54.840 0.117 0.000 0.755 28 L CB -0.609 41.476 42.059 0.043 0.000 0.904 28 L HN 0.415 nan 8.230 nan 0.000 0.435 29 A N -0.307 122.589 122.820 0.127 0.000 1.969 29 A HA -0.253 4.067 4.320 -0.000 0.000 0.218 29 A C 2.143 179.787 177.584 0.100 0.000 1.169 29 A CA 1.239 53.336 52.037 0.099 0.000 0.635 29 A CB -0.868 18.179 19.000 0.078 0.000 0.810 29 A HN 0.719 nan 8.150 nan 0.000 0.445 30 W N -0.175 121.066 121.300 -0.098 0.000 2.381 30 W HA -0.205 4.455 4.660 -0.000 0.000 0.301 30 W C 1.759 178.182 176.519 -0.161 0.000 1.205 30 W CA 1.568 58.754 57.345 -0.265 0.000 1.285 30 W CB -0.609 28.479 29.460 -0.620 0.000 1.133 30 W HN 0.391 nan 8.180 nan 0.000 0.521 31 F N 2.395 122.316 119.950 -0.049 0.000 2.095 31 F HA -0.188 4.339 4.527 -0.000 0.000 0.298 31 F C 2.679 178.343 175.800 -0.226 0.000 1.104 31 F CA 3.031 60.940 58.000 -0.152 0.000 1.232 31 F CB -0.788 38.211 39.000 -0.003 0.000 0.987 31 F HN -0.211 nan 8.300 nan 0.000 0.475 32 K N 0.374 120.745 120.400 -0.049 0.000 2.032 32 K HA -0.265 4.055 4.320 -0.000 0.000 0.209 32 K C 2.534 178.950 176.600 -0.307 0.000 1.048 32 K CA 1.707 57.895 56.287 -0.166 0.000 0.927 32 K CB -0.393 32.101 32.500 -0.010 0.000 0.712 32 K HN 0.250 nan 8.250 nan 0.000 0.441 33 R N 0.420 120.748 120.500 -0.287 0.000 2.103 33 R HA -0.133 4.206 4.340 -0.000 0.000 0.242 33 R C 1.433 177.460 176.300 -0.455 0.000 1.142 33 R CA 1.875 57.783 56.100 -0.320 0.000 0.960 33 R CB -0.166 29.955 30.300 -0.297 0.000 0.858 33 R HN 0.310 nan 8.270 nan 0.000 0.439 34 N N -0.585 117.712 118.700 -0.671 0.000 2.422 34 N HA -0.054 4.686 4.740 -0.000 0.000 0.181 34 N C 1.067 176.136 175.510 -0.735 0.000 1.080 34 N CA 1.427 53.999 53.050 -0.796 0.000 0.893 34 N CB 0.653 38.434 38.487 -1.178 0.000 0.973 34 N HN 0.456 nan 8.380 nan 0.000 0.456 35 T N -2.496 111.642 114.554 -0.693 0.000 2.971 35 T HA 0.179 4.529 4.350 -0.000 0.000 0.252 35 T C 0.745 175.210 174.700 -0.391 0.000 1.022 35 T CA -0.377 61.358 62.100 -0.608 0.000 0.980 35 T CB 0.097 68.459 68.868 -0.844 0.000 1.044 35 T HN -0.136 nan 8.240 nan 0.000 0.501 36 L N 3.348 124.369 121.223 -0.337 0.000 2.559 36 L HA 0.159 4.499 4.340 -0.000 0.000 0.282 36 L C 0.080 176.837 176.870 -0.187 0.000 1.232 36 L CA 1.202 55.909 54.840 -0.222 0.000 0.885 36 L CB -0.468 41.480 42.059 -0.185 0.000 1.131 36 L HN 0.341 nan 8.230 nan 0.000 0.498 37 D N 1.752 122.067 120.400 -0.142 0.000 2.981 37 D HA -0.203 4.436 4.640 -0.000 0.000 0.223 37 D C -0.307 175.920 176.300 -0.122 0.000 1.151 37 D CA 0.999 54.929 54.000 -0.116 0.000 0.827 37 D CB -0.839 39.899 40.800 -0.103 0.000 1.101 37 D HN 0.633 nan 8.370 nan 0.000 0.426 38 K N -0.430 119.882 120.400 -0.146 0.000 2.482 38 K HA 0.586 4.906 4.320 -0.000 0.000 0.257 38 K C -2.815 173.703 176.600 -0.136 0.000 0.969 38 K CA -1.763 54.438 56.287 -0.143 0.000 0.842 38 K CB 2.517 34.908 32.500 -0.183 0.000 1.359 38 K HN -0.235 nan 8.250 nan 0.000 0.441 39 P HA 0.106 nan 4.420 nan 0.000 0.279 39 P C -1.011 176.206 177.300 -0.138 0.000 1.239 39 P CA -0.639 62.392 63.100 -0.115 0.000 0.789 39 P CB 0.853 32.495 31.700 -0.096 0.000 0.933 40 V N 1.069 120.904 119.914 -0.133 0.000 2.540 40 V HA 0.610 4.730 4.120 -0.000 0.000 0.302 40 V C -0.538 175.475 176.094 -0.135 0.000 1.035 40 V CA -0.782 61.440 62.300 -0.130 0.000 0.873 40 V CB 1.563 33.332 31.823 -0.090 0.000 0.992 40 V HN 0.304 nan 8.190 nan 0.000 0.428 41 I N 6.702 127.173 120.570 -0.166 0.000 2.377 41 I HA 0.661 4.831 4.170 -0.000 0.000 0.293 41 I C 0.084 176.113 176.117 -0.147 0.000 0.987 41 I CA -0.510 60.680 61.300 -0.183 0.000 1.185 41 I CB 1.781 39.609 38.000 -0.286 0.000 1.341 41 I HN 0.866 nan 8.210 nan 0.000 0.455 42 M N 4.110 123.646 119.600 -0.108 0.000 2.618 42 M HA 0.766 5.246 4.480 -0.000 0.000 0.281 42 M C -0.457 175.821 176.300 -0.037 0.000 1.267 42 M CA -0.693 54.569 55.300 -0.064 0.000 0.845 42 M CB 1.980 34.579 32.600 -0.001 0.000 1.732 42 M HN 0.464 nan 8.290 nan 0.000 0.461 43 G N 0.454 109.256 108.800 0.003 0.000 2.547 43 G HA2 0.369 4.329 3.960 -0.000 0.000 0.291 43 G HA3 0.369 4.329 3.960 -0.000 0.000 0.291 43 G C 0.178 175.127 174.900 0.081 0.000 1.211 43 G CA -0.663 44.472 45.100 0.058 0.000 0.950 43 G HN 0.983 nan 8.290 nan 0.000 0.504 44 R N -1.223 119.324 120.500 0.080 0.000 2.096 44 R HA -0.106 4.234 4.340 -0.000 0.000 0.235 44 R C 2.097 178.369 176.300 -0.048 0.000 1.127 44 R CA 1.440 57.566 56.100 0.043 0.000 0.968 44 R CB -0.313 29.953 30.300 -0.057 0.000 0.861 44 R HN 0.747 nan 8.270 nan 0.000 0.440 45 H N -1.007 118.148 119.070 0.142 0.000 2.389 45 H HA -0.044 4.512 4.556 -0.000 0.000 0.299 45 H C 1.901 177.268 175.328 0.065 0.000 1.081 45 H CA 1.742 57.844 56.048 0.090 0.000 1.345 45 H CB -0.094 29.701 29.762 0.056 0.000 1.393 45 H HN 0.242 nan 8.280 nan 0.000 0.520 46 T N 1.539 116.183 114.554 0.151 0.000 2.737 46 T HA -0.169 4.180 4.350 -0.000 0.000 0.265 46 T C 1.767 176.523 174.700 0.093 0.000 1.038 46 T CA 1.020 63.173 62.100 0.089 0.000 1.144 46 T CB -0.404 68.499 68.868 0.058 0.000 0.866 46 T HN 0.573 nan 8.240 nan 0.000 0.434 47 W N 2.251 123.520 121.300 -0.052 0.000 2.333 47 W HA -0.188 4.472 4.660 -0.000 0.000 0.316 47 W C 1.746 178.246 176.519 -0.032 0.000 1.215 47 W CA 1.434 58.739 57.345 -0.067 0.000 1.278 47 W CB -0.248 29.144 29.460 -0.114 0.000 1.154 47 W HN 0.374 nan 8.180 nan 0.000 0.486 48 E N 0.231 120.281 120.200 -0.251 0.000 2.153 48 E HA -0.176 4.174 4.350 -0.000 0.000 0.194 48 E C 2.310 178.750 176.600 -0.268 0.000 0.988 48 E CA 1.692 57.890 56.400 -0.337 0.000 0.811 48 E CB -0.261 29.383 29.700 -0.094 0.000 0.746 48 E HN 0.140 nan 8.360 nan 0.000 0.466 49 S N 0.415 116.018 115.700 -0.161 0.000 2.406 49 S HA -0.032 4.437 4.470 -0.000 0.000 0.228 49 S C 1.936 176.436 174.600 -0.167 0.000 1.020 49 S CA 0.512 58.638 58.200 -0.123 0.000 0.965 49 S CB 0.024 63.188 63.200 -0.061 0.000 0.798 49 S HN 0.189 nan 8.310 nan 0.000 0.488 50 I N 0.580 121.021 120.570 -0.214 0.000 2.286 50 I HA -0.004 4.166 4.170 -0.000 0.000 0.245 50 I C 2.251 178.197 176.117 -0.284 0.000 1.104 50 I CA 1.031 62.208 61.300 -0.205 0.000 1.397 50 I CB -0.424 37.502 38.000 -0.124 0.000 1.072 50 I HN 0.483 nan 8.210 nan 0.000 0.417 51 G N 1.173 109.676 108.800 -0.494 0.000 2.299 51 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.237 51 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.237 51 G C 0.484 175.105 174.900 -0.465 0.000 1.027 51 G CA 0.333 45.166 45.100 -0.446 0.000 0.619 51 G HN 0.531 nan 8.290 nan 0.000 0.513 52 R N -0.704 119.554 120.500 -0.403 0.000 2.752 52 R HA 0.670 5.010 4.340 -0.000 0.000 0.271 52 R C -3.460 172.863 176.300 0.037 0.000 1.026 52 R CA -1.926 54.075 56.100 -0.164 0.000 0.901 52 R CB 0.520 30.794 30.300 -0.045 0.000 1.243 52 R HN 0.093 nan 8.270 nan 0.000 0.463 53 P HA 0.093 nan 4.420 nan 0.000 0.271 53 P C -0.644 176.747 177.300 0.152 0.000 1.216 53 P CA -0.282 63.009 63.100 0.318 0.000 0.776 53 P CB 0.490 32.310 31.700 0.199 0.000 0.881 54 L N 5.365 126.668 121.223 0.134 0.000 2.360 54 L HA 0.251 4.591 4.340 -0.000 0.000 0.276 54 L C -1.731 175.166 176.870 0.045 0.000 1.121 54 L CA -1.843 53.051 54.840 0.091 0.000 0.845 54 L CB 0.375 42.503 42.059 0.115 0.000 1.143 54 L HN 0.239 nan 8.230 nan 0.000 0.452 55 P HA 0.064 nan 4.420 nan 0.000 0.271 55 P C 0.623 177.914 177.300 -0.016 0.000 1.216 55 P CA 0.208 63.312 63.100 0.008 0.000 0.776 55 P CB 1.016 32.720 31.700 0.008 0.000 0.881 56 G N 1.755 110.541 108.800 -0.024 0.000 2.179 56 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.257 56 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.257 56 G C 0.125 174.988 174.900 -0.062 0.000 1.010 56 G CA 0.055 45.130 45.100 -0.042 0.000 0.736 56 G HN 0.672 nan 8.290 nan 0.000 0.513 57 R N -0.988 119.479 120.500 -0.056 0.000 2.808 57 R HA 0.584 4.924 4.340 -0.000 0.000 0.272 57 R C -0.290 175.970 176.300 -0.067 0.000 0.995 57 R CA -0.966 55.088 56.100 -0.077 0.000 0.917 57 R CB 1.431 31.678 30.300 -0.087 0.000 1.217 57 R HN 0.110 nan 8.270 nan 0.000 0.471 58 K N 1.823 122.174 120.400 -0.082 0.000 2.262 58 K HA 0.209 4.529 4.320 -0.000 0.000 0.282 58 K C -0.843 175.693 176.600 -0.107 0.000 1.066 58 K CA -0.238 55.998 56.287 -0.086 0.000 0.901 58 K CB 0.538 32.988 32.500 -0.083 0.000 1.089 58 K HN 0.499 nan 8.250 nan 0.000 0.476 59 N N 5.841 124.466 118.700 -0.125 0.000 2.406 59 N HA 0.182 4.922 4.740 -0.000 0.000 0.251 59 N C -0.725 174.622 175.510 -0.273 0.000 1.069 59 N CA -0.087 52.860 53.050 -0.172 0.000 0.947 59 N CB 0.875 39.262 38.487 -0.166 0.000 1.111 59 N HN 0.426 nan 8.380 nan 0.000 0.497 60 I N 3.661 124.077 120.570 -0.256 0.000 2.406 60 I HA 0.336 4.506 4.170 -0.000 0.000 0.290 60 I C -0.502 175.406 176.117 -0.348 0.000 0.999 60 I CA -0.807 60.320 61.300 -0.287 0.000 1.124 60 I CB 1.555 39.452 38.000 -0.171 0.000 1.289 60 I HN 0.205 nan 8.210 nan 0.000 0.441 61 I N 7.045 127.304 120.570 -0.518 0.000 2.362 61 I HA 0.294 4.464 4.170 -0.000 0.000 0.289 61 I C -0.383 175.601 176.117 -0.222 0.000 0.994 61 I CA -1.022 59.964 61.300 -0.524 0.000 1.158 61 I CB 1.252 38.565 38.000 -1.145 0.000 1.315 61 I HN 0.339 nan 8.210 nan 0.000 0.451 62 L N 6.542 127.721 121.223 -0.074 0.000 2.255 62 L HA 0.672 5.012 4.340 -0.000 0.000 0.289 62 L C -0.021 176.902 176.870 0.088 0.000 1.046 62 L CA 0.605 55.472 54.840 0.045 0.000 0.816 62 L CB 0.695 42.816 42.059 0.104 0.000 1.197 62 L HN 0.728 nan 8.230 nan 0.000 0.427 63 S N 2.348 118.128 115.700 0.133 0.000 2.552 63 S HA 0.390 4.860 4.470 -0.000 0.000 0.272 63 S C 0.377 175.051 174.600 0.124 0.000 1.150 63 S CA -0.153 58.138 58.200 0.152 0.000 0.849 63 S CB 1.582 64.924 63.200 0.237 0.000 1.113 63 S HN 0.538 nan 8.310 nan 0.000 0.458 64 S N 1.303 117.059 115.700 0.093 0.000 2.436 64 S HA 0.124 4.594 4.470 -0.000 0.000 0.228 64 S C 0.523 175.145 174.600 0.036 0.000 1.014 64 S CA 0.774 59.010 58.200 0.060 0.000 0.950 64 S CB -0.147 63.086 63.200 0.054 0.000 0.784 64 S HN 0.681 nan 8.310 nan 0.000 0.504 65 Q N 1.086 120.907 119.800 0.034 0.000 2.249 65 Q HA 0.394 4.734 4.340 -0.000 0.000 0.226 65 Q C -2.560 173.374 176.000 -0.109 0.000 0.983 65 Q CA -1.795 53.992 55.803 -0.026 0.000 0.930 65 Q CB -0.114 28.610 28.738 -0.023 0.000 1.193 65 Q HN 0.064 nan 8.270 nan 0.000 0.508 66 P HA 0.146 nan 4.420 nan 0.000 0.275 66 P C -0.524 176.316 177.300 -0.766 0.000 1.228 66 P CA -0.364 62.523 63.100 -0.355 0.000 0.786 66 P CB 0.576 32.131 31.700 -0.241 0.000 0.927 67 G N 0.768 108.895 108.800 -1.122 0.000 2.272 67 G HA2 0.200 4.160 3.960 -0.000 0.000 0.247 67 G HA3 0.200 4.160 3.960 -0.000 0.000 0.247 67 G C 0.977 175.231 174.900 -1.077 0.000 1.272 67 G CA 0.117 43.927 45.100 -2.150 0.000 0.921 67 G HN 0.591 nan 8.290 nan 0.000 0.495 68 T N -1.160 112.861 114.554 -0.887 0.000 3.001 68 T HA 0.152 4.502 4.350 -0.000 0.000 0.251 68 T C 0.337 175.112 174.700 0.125 0.000 1.040 68 T CA 0.288 62.277 62.100 -0.185 0.000 0.985 68 T CB 0.444 69.306 68.868 -0.009 0.000 1.011 68 T HN 0.424 nan 8.240 nan 0.000 0.509 69 D N 0.154 120.770 120.400 0.361 0.000 2.879 69 D HA 0.252 4.892 4.640 -0.000 0.000 0.236 69 D C -0.528 175.977 176.300 0.342 0.000 1.171 69 D CA -0.366 53.860 54.000 0.376 0.000 0.868 69 D CB 2.301 43.406 40.800 0.507 0.000 1.598 69 D HN -0.127 nan 8.370 nan 0.000 0.497 70 D N 2.047 122.562 120.400 0.191 0.000 2.355 70 D HA 0.023 4.663 4.640 -0.000 0.000 0.218 70 D C 1.433 177.789 176.300 0.093 0.000 1.004 70 D CA 0.332 54.410 54.000 0.131 0.000 0.880 70 D CB 0.471 41.319 40.800 0.080 0.000 0.911 70 D HN 0.363 nan 8.370 nan 0.000 0.528 71 R N 0.250 120.806 120.500 0.094 0.000 2.275 71 R HA 0.050 4.390 4.340 -0.000 0.000 0.199 71 R C 1.004 177.275 176.300 -0.049 0.000 0.989 71 R CA 0.249 56.376 56.100 0.045 0.000 1.016 71 R CB 0.449 30.808 30.300 0.098 0.000 0.918 71 R HN 0.092 nan 8.270 nan 0.000 0.473 72 V N -3.625 116.202 119.914 -0.145 0.000 3.155 72 V HA 0.515 4.635 4.120 -0.000 0.000 0.313 72 V C -0.286 175.596 176.094 -0.354 0.000 1.162 72 V CA -1.007 61.076 62.300 -0.362 0.000 1.048 72 V CB 2.130 33.484 31.823 -0.782 0.000 1.092 72 V HN -0.202 nan 8.190 nan 0.000 0.447 73 T N 1.636 115.942 114.554 -0.413 0.000 2.767 73 T HA 0.492 4.842 4.350 -0.000 0.000 0.284 73 T C -1.091 173.354 174.700 -0.426 0.000 0.973 73 T CA 0.312 62.255 62.100 -0.262 0.000 0.996 73 T CB 0.498 69.272 68.868 -0.157 0.000 0.927 73 T HN 0.670 nan 8.240 nan 0.000 0.456 74 W N 3.577 124.794 121.300 -0.139 0.000 2.361 74 W HA 0.570 5.230 4.660 -0.000 0.000 0.309 74 W C 0.008 176.480 176.519 -0.078 0.000 1.122 74 W CA -0.727 56.540 57.345 -0.130 0.000 1.208 74 W CB 0.868 30.252 29.460 -0.125 0.000 1.246 74 W HN 0.531 nan 8.180 nan 0.000 0.490 75 V N 0.281 120.264 119.914 0.116 0.000 3.001 75 V HA 0.577 4.697 4.120 -0.000 0.000 0.314 75 V C 0.051 176.203 176.094 0.096 0.000 1.099 75 V CA -1.341 61.007 62.300 0.081 0.000 0.989 75 V CB 2.524 34.371 31.823 0.041 0.000 1.040 75 V HN 0.655 nan 8.190 nan 0.000 0.434 76 K N 1.010 121.453 120.400 0.072 0.000 2.402 76 K HA 0.383 4.703 4.320 -0.000 0.000 0.204 76 K C 0.164 176.791 176.600 0.046 0.000 1.056 76 K CA 0.625 56.950 56.287 0.062 0.000 1.069 76 K CB 0.984 33.513 32.500 0.048 0.000 0.888 76 K HN 0.995 nan 8.250 nan 0.000 0.546 77 S N -1.885 113.840 115.700 0.042 0.000 2.588 77 S HA 0.206 4.676 4.470 -0.000 0.000 0.269 77 S C 0.880 175.494 174.600 0.024 0.000 1.157 77 S CA -0.890 57.322 58.200 0.020 0.000 0.824 77 S CB 1.567 64.770 63.200 0.005 0.000 1.126 77 S HN -0.211 nan 8.310 nan 0.000 0.464 78 V N 1.273 121.163 119.914 -0.040 0.000 2.332 78 V HA -0.181 3.939 4.120 -0.000 0.000 0.248 78 V C 2.070 178.164 176.094 0.000 0.000 1.055 78 V CA 2.484 64.723 62.300 -0.101 0.000 1.038 78 V CB -0.923 30.666 31.823 -0.388 0.000 0.651 78 V HN 0.910 nan 8.190 nan 0.000 0.450 79 D N -0.369 120.021 120.400 -0.016 0.000 2.117 79 D HA -0.165 4.475 4.640 -0.000 0.000 0.197 79 D C 2.249 178.569 176.300 0.033 0.000 0.987 79 D CA 1.302 55.308 54.000 0.009 0.000 0.829 79 D CB -0.129 40.669 40.800 -0.004 0.000 0.961 79 D HN 0.532 nan 8.370 nan 0.000 0.460 80 E N 0.075 120.295 120.200 0.034 0.000 2.106 80 E HA -0.062 4.288 4.350 -0.000 0.000 0.192 80 E C 2.051 178.681 176.600 0.050 0.000 0.984 80 E CA 0.768 57.190 56.400 0.037 0.000 0.806 80 E CB 0.036 29.758 29.700 0.036 0.000 0.750 80 E HN 0.183 nan 8.360 nan 0.000 0.458 81 A N 1.058 123.927 122.820 0.082 0.000 1.883 81 A HA -0.209 4.111 4.320 -0.000 0.000 0.217 81 A C 2.138 179.782 177.584 0.101 0.000 1.186 81 A CA 1.275 53.376 52.037 0.106 0.000 0.624 81 A CB -0.676 18.465 19.000 0.235 0.000 0.822 81 A HN 0.194 nan 8.150 nan 0.000 0.444 82 I N -0.229 120.424 120.570 0.138 0.000 2.163 82 I HA -0.306 3.863 4.170 -0.000 0.000 0.243 82 I C 2.973 179.124 176.117 0.056 0.000 1.085 82 I CA 1.173 62.542 61.300 0.115 0.000 1.347 82 I CB -0.438 37.643 38.000 0.134 0.000 1.044 82 I HN 0.368 nan 8.210 nan 0.000 0.408 83 A N 0.801 123.647 122.820 0.044 0.000 1.933 83 A HA -0.130 4.190 4.320 -0.000 0.000 0.218 83 A C 2.495 180.087 177.584 0.013 0.000 1.175 83 A CA 1.734 53.786 52.037 0.025 0.000 0.628 83 A CB -0.781 18.232 19.000 0.021 0.000 0.814 83 A HN 0.443 nan 8.150 nan 0.000 0.444 84 A N -1.448 121.379 122.820 0.011 0.000 2.125 84 A HA -0.091 4.229 4.320 -0.000 0.000 0.219 84 A C 2.075 179.648 177.584 -0.017 0.000 1.156 84 A CA 1.433 53.466 52.037 -0.007 0.000 0.671 84 A CB -1.059 17.931 19.000 -0.016 0.000 0.794 84 A HN 0.593 nan 8.150 nan 0.000 0.459 85 C N -1.914 117.380 119.300 -0.010 0.000 2.464 85 C HA 0.404 4.864 4.460 -0.000 0.000 0.278 85 C C 1.985 176.964 174.990 -0.018 0.000 1.375 85 C CA 0.486 59.491 59.018 -0.020 0.000 1.761 85 C CB -1.413 26.319 27.740 -0.013 0.000 1.944 85 C HN 1.055 nan 8.230 nan 0.000 0.509 86 G N 0.459 109.254 108.800 -0.008 0.000 2.525 86 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.248 86 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.248 86 G C -0.943 173.953 174.900 -0.006 0.000 1.238 86 G CA 0.175 45.270 45.100 -0.008 0.000 0.926 86 G HN 0.385 nan 8.290 nan 0.000 0.574 87 D N 1.128 121.523 120.400 -0.009 0.000 2.518 87 D HA 0.485 5.125 4.640 -0.000 0.000 0.230 87 D C 0.435 176.728 176.300 -0.013 0.000 1.138 87 D CA 0.655 54.650 54.000 -0.007 0.000 0.964 87 D CB 0.946 41.743 40.800 -0.006 0.000 1.011 87 D HN 0.995 nan 8.370 nan 0.000 0.517 88 V N 0.290 120.196 119.914 -0.014 0.000 2.914 88 V HA 0.614 4.734 4.120 -0.000 0.000 0.314 88 V C -1.745 174.340 176.094 -0.014 0.000 1.084 88 V CA -1.578 60.710 62.300 -0.021 0.000 0.963 88 V CB 1.795 33.598 31.823 -0.033 0.000 1.025 88 V HN 0.040 nan 8.190 nan 0.000 0.432 89 P HA 0.094 nan 4.420 nan 0.000 0.217 89 P C 0.118 177.416 177.300 -0.004 0.000 1.151 89 P CA 1.023 64.118 63.100 -0.010 0.000 0.828 89 P CB 0.357 32.047 31.700 -0.016 0.000 0.788 90 E N -0.558 119.630 120.200 -0.020 0.000 2.304 90 E HA 0.429 4.779 4.350 -0.000 0.000 0.277 90 E C -1.310 175.261 176.600 -0.048 0.000 0.898 90 E CA -0.613 55.777 56.400 -0.017 0.000 0.764 90 E CB 1.517 31.208 29.700 -0.014 0.000 1.216 90 E HN -0.114 nan 8.360 nan 0.000 0.419 91 I N 4.232 124.780 120.570 -0.038 0.000 2.377 91 I HA 0.340 4.510 4.170 -0.000 0.000 0.293 91 I C -0.229 175.829 176.117 -0.098 0.000 0.987 91 I CA -0.809 60.446 61.300 -0.074 0.000 1.185 91 I CB 1.351 39.319 38.000 -0.053 0.000 1.341 91 I HN 0.385 nan 8.210 nan 0.000 0.455 92 M N 6.335 125.846 119.600 -0.148 0.000 2.268 92 M HA 0.429 4.909 4.480 -0.000 0.000 0.344 92 M C -0.693 175.508 176.300 -0.165 0.000 1.106 92 M CA -0.802 54.404 55.300 -0.157 0.000 1.010 92 M CB 1.706 34.158 32.600 -0.245 0.000 1.649 92 M HN 0.149 nan 8.290 nan 0.000 0.443 93 V N 5.307 125.149 119.914 -0.120 0.000 2.347 93 V HA 0.341 4.461 4.120 -0.000 0.000 0.280 93 V C 0.990 177.126 176.094 0.069 0.000 1.021 93 V CA -0.389 61.816 62.300 -0.159 0.000 0.847 93 V CB 1.222 32.894 31.823 -0.252 0.000 0.990 93 V HN 0.893 nan 8.190 nan 0.000 0.444 94 I N 1.950 122.540 120.570 0.032 0.000 3.928 94 I HA 0.761 4.931 4.170 -0.000 0.000 0.335 94 I C 0.766 176.893 176.117 0.017 0.000 1.325 94 I CA 0.260 61.668 61.300 0.180 0.000 1.107 94 I CB 0.027 38.195 38.000 0.280 0.000 1.014 94 I HN 0.755 nan 8.210 nan 0.000 0.400 95 G N 0.381 108.907 108.800 -0.457 0.000 2.462 95 G HA2 0.151 4.111 3.960 -0.000 0.000 0.685 95 G HA3 0.151 4.111 3.960 -0.000 0.000 0.685 95 G C -0.163 174.527 174.900 -0.351 0.000 1.295 95 G CA -0.618 43.961 45.100 -0.868 0.000 0.941 95 G HN 0.572 nan 8.290 nan 0.000 0.554 96 G N -1.023 107.636 108.800 -0.235 0.000 2.582 96 G HA2 0.612 4.572 3.960 -0.000 0.000 0.232 96 G HA3 0.612 4.572 3.960 -0.000 0.000 0.232 96 G C 1.652 176.410 174.900 -0.236 0.000 1.458 96 G CA 0.926 45.900 45.100 -0.210 0.000 1.062 96 G HN 1.942 nan 8.290 nan 0.000 0.566 97 G N -0.237 108.607 108.800 0.073 0.000 2.529 97 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.219 97 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.219 97 G C 1.879 176.855 174.900 0.127 0.000 1.177 97 G CA 0.962 46.181 45.100 0.199 0.000 0.773 97 G HN 0.374 nan 8.290 nan 0.000 0.573 98 R N -0.072 120.474 120.500 0.077 0.000 2.092 98 R HA 0.008 4.348 4.340 -0.000 0.000 0.231 98 R C 2.752 179.103 176.300 0.086 0.000 1.119 98 R CA 0.915 57.060 56.100 0.075 0.000 0.970 98 R CB -1.039 29.302 30.300 0.068 0.000 0.864 98 R HN 0.391 nan 8.270 nan 0.000 0.440 99 V N 0.293 120.238 119.914 0.052 0.000 2.358 99 V HA -0.229 3.890 4.120 -0.000 0.000 0.246 99 V C 1.989 178.218 176.094 0.226 0.000 1.047 99 V CA 1.445 63.820 62.300 0.126 0.000 1.035 99 V CB -0.631 31.194 31.823 0.004 0.000 0.658 99 V HN 0.138 nan 8.190 nan 0.000 0.452 100 Y N 0.996 121.386 120.300 0.150 0.000 2.181 100 Y HA -0.175 4.375 4.550 -0.000 0.000 0.288 100 Y C 2.551 178.471 175.900 0.033 0.000 1.146 100 Y CA 1.215 59.361 58.100 0.077 0.000 1.164 100 Y CB -0.719 37.680 38.460 -0.102 0.000 0.982 100 Y HN 0.363 nan 8.280 nan 0.000 0.515 101 E N -0.122 120.177 120.200 0.165 0.000 2.058 101 E HA -0.281 4.069 4.350 -0.000 0.000 0.194 101 E C 2.065 178.716 176.600 0.085 0.000 0.997 101 E CA 1.631 58.082 56.400 0.084 0.000 0.801 101 E CB -0.276 29.462 29.700 0.064 0.000 0.746 101 E HN 0.616 nan 8.360 nan 0.000 0.450 102 Q N -0.618 119.232 119.800 0.082 0.000 2.167 102 Q HA -0.110 4.230 4.340 -0.000 0.000 0.202 102 Q C 1.598 177.534 176.000 -0.105 0.000 0.970 102 Q CA 1.055 56.835 55.803 -0.039 0.000 0.855 102 Q CB 0.014 28.676 28.738 -0.127 0.000 0.911 102 Q HN 0.283 nan 8.270 nan 0.000 0.438 103 F N -0.682 119.317 119.950 0.081 0.000 2.714 103 F HA 0.022 4.549 4.527 -0.000 0.000 0.294 103 F C 1.704 177.577 175.800 0.122 0.000 1.120 103 F CA -0.211 57.849 58.000 0.100 0.000 1.398 103 F CB 0.100 39.169 39.000 0.115 0.000 1.120 103 F HN 0.027 nan 8.300 nan 0.000 0.589 104 L N 1.989 123.377 121.223 0.276 0.000 2.021 104 L HA -0.167 4.173 4.340 -0.000 0.000 0.215 104 L C -0.728 176.288 176.870 0.243 0.000 1.074 104 L CA 2.398 57.377 54.840 0.232 0.000 0.760 104 L CB -1.735 40.403 42.059 0.133 0.000 0.889 104 L HN -0.069 nan 8.230 nan 0.000 0.433 105 P HA -0.176 nan 4.420 nan 0.000 0.219 105 P C 0.965 178.342 177.300 0.128 0.000 1.146 105 P CA 1.682 64.861 63.100 0.130 0.000 0.808 105 P CB -0.057 31.687 31.700 0.073 0.000 0.779 106 K N -1.449 119.046 120.400 0.157 0.000 2.367 106 K HA 0.300 4.620 4.320 -0.000 0.000 0.194 106 K C 0.838 177.557 176.600 0.197 0.000 1.027 106 K CA -0.155 56.225 56.287 0.155 0.000 1.075 106 K CB 0.296 32.900 32.500 0.173 0.000 0.845 106 K HN 0.032 nan 8.250 nan 0.000 0.529 107 A N 1.392 124.370 122.820 0.263 0.000 2.388 107 A HA 0.086 4.406 4.320 -0.000 0.000 0.257 107 A C 0.658 178.432 177.584 0.317 0.000 1.095 107 A CA -0.208 52.010 52.037 0.302 0.000 0.791 107 A CB 0.525 19.736 19.000 0.352 0.000 1.029 107 A HN 0.045 nan 8.150 nan 0.000 0.489 108 Q N 0.236 120.194 119.800 0.263 0.000 2.350 108 Q HA 0.209 4.549 4.340 -0.000 0.000 0.225 108 Q C 0.127 176.328 176.000 0.334 0.000 0.878 108 Q CA 0.848 56.774 55.803 0.205 0.000 0.935 108 Q CB 0.483 29.289 28.738 0.114 0.000 1.099 108 Q HN 0.755 nan 8.270 nan 0.000 0.527 109 K N 0.026 120.639 120.400 0.355 0.000 2.527 109 K HA 0.569 4.889 4.320 -0.000 0.000 0.260 109 K C -1.627 175.038 176.600 0.108 0.000 0.937 109 K CA -0.393 56.036 56.287 0.237 0.000 0.826 109 K CB 1.519 34.063 32.500 0.073 0.000 1.359 109 K HN -0.087 nan 8.250 nan 0.000 0.434 110 L N 3.613 124.774 121.223 -0.105 0.000 2.385 110 L HA 0.504 4.844 4.340 -0.000 0.000 0.273 110 L C -1.398 175.360 176.870 -0.186 0.000 0.990 110 L CA -1.031 53.701 54.840 -0.180 0.000 0.821 110 L CB 1.525 43.273 42.059 -0.519 0.000 1.279 110 L HN 0.609 nan 8.230 nan 0.000 0.412 111 Y N 3.699 123.977 120.300 -0.037 0.000 2.345 111 Y HA 0.598 5.148 4.550 -0.000 0.000 0.331 111 Y C -0.248 175.696 175.900 0.073 0.000 0.959 111 Y CA -0.495 57.678 58.100 0.122 0.000 1.204 111 Y CB 1.457 39.965 38.460 0.081 0.000 1.135 111 Y HN 0.308 nan 8.280 nan 0.000 0.477 112 L N 3.032 124.347 121.223 0.154 0.000 2.362 112 L HA 0.647 4.987 4.340 -0.000 0.000 0.271 112 L C -0.383 176.407 176.870 -0.133 0.000 1.002 112 L CA -0.761 53.983 54.840 -0.159 0.000 0.818 112 L CB 2.371 44.121 42.059 -0.516 0.000 1.298 112 L HN 0.478 nan 8.230 nan 0.000 0.420 113 T N 1.133 115.572 114.554 -0.191 0.000 2.788 113 T HA 0.369 4.719 4.350 -0.000 0.000 0.296 113 T C -0.491 174.012 174.700 -0.328 0.000 1.009 113 T CA -0.514 61.491 62.100 -0.159 0.000 0.949 113 T CB 0.120 68.960 68.868 -0.045 0.000 0.946 113 T HN 0.302 nan 8.240 nan 0.000 0.453 114 H N 3.513 122.527 119.070 -0.093 0.000 2.517 114 H HA 0.438 4.994 4.556 -0.000 0.000 0.317 114 H C -0.124 175.136 175.328 -0.114 0.000 1.080 114 H CA -0.365 55.633 56.048 -0.084 0.000 1.301 114 H CB 1.100 30.839 29.762 -0.038 0.000 1.425 114 H HN 0.478 nan 8.280 nan 0.000 0.471 115 I N 2.102 122.638 120.570 -0.057 0.000 2.441 115 I HA 0.004 4.174 4.170 -0.000 0.000 0.295 115 I C 0.468 176.575 176.117 -0.016 0.000 0.994 115 I CA -0.703 60.514 61.300 -0.139 0.000 1.144 115 I CB 1.671 39.367 38.000 -0.507 0.000 1.314 115 I HN 0.442 nan 8.210 nan 0.000 0.445 116 D N 6.018 126.452 120.400 0.057 0.000 2.608 116 D HA 0.423 5.062 4.640 -0.000 0.000 0.224 116 D C -0.585 175.822 176.300 0.178 0.000 1.123 116 D CA 0.078 54.150 54.000 0.120 0.000 1.030 116 D CB 0.178 41.067 40.800 0.148 0.000 1.093 116 D HN 0.579 nan 8.370 nan 0.000 0.497 117 A N 2.928 125.819 122.820 0.118 0.000 2.359 117 A HA 0.467 4.787 4.320 -0.000 0.000 0.303 117 A C -0.249 177.419 177.584 0.140 0.000 1.066 117 A CA -0.780 51.341 52.037 0.140 0.000 0.730 117 A CB 1.280 20.267 19.000 -0.021 0.000 1.211 117 A HN 0.316 nan 8.150 nan 0.000 0.439 118 E N 1.565 121.847 120.200 0.136 0.000 2.081 118 E HA 0.475 4.825 4.350 -0.000 0.000 0.276 118 E C -0.768 175.884 176.600 0.086 0.000 0.950 118 E CA -0.261 56.201 56.400 0.104 0.000 0.776 118 E CB 1.500 31.254 29.700 0.090 0.000 1.094 118 E HN 0.671 nan 8.360 nan 0.000 0.402 119 V N 0.255 120.211 119.914 0.070 0.000 3.078 119 V HA 0.429 4.549 4.120 -0.000 0.000 0.311 119 V C -0.288 175.825 176.094 0.032 0.000 1.138 119 V CA -1.139 61.182 62.300 0.034 0.000 1.007 119 V CB 2.075 33.893 31.823 -0.009 0.000 1.045 119 V HN 0.533 nan 8.190 nan 0.000 0.432 120 E N 1.422 121.633 120.200 0.018 0.000 2.129 120 E HA 0.508 4.858 4.350 -0.000 0.000 0.283 120 E C 0.228 176.831 176.600 0.005 0.000 1.080 120 E CA 0.100 56.519 56.400 0.032 0.000 0.867 120 E CB 0.992 30.707 29.700 0.025 0.000 1.056 120 E HN 1.101 nan 8.360 nan 0.000 0.404 121 G N 2.965 111.771 108.800 0.010 0.000 2.462 121 G HA2 0.023 3.983 3.960 -0.000 0.000 0.319 121 G HA3 0.023 3.983 3.960 -0.000 0.000 0.319 121 G C 0.273 175.156 174.900 -0.028 0.000 1.171 121 G CA -0.342 44.697 45.100 -0.102 0.000 0.920 121 G HN 0.582 nan 8.290 nan 0.000 0.499 122 D N -1.370 118.986 120.400 -0.073 0.000 2.414 122 D HA 0.050 4.690 4.640 -0.000 0.000 0.237 122 D C 1.455 177.789 176.300 0.057 0.000 0.975 122 D CA 1.268 55.273 54.000 0.008 0.000 0.917 122 D CB 0.297 41.085 40.800 -0.021 0.000 1.061 122 D HN 0.501 nan 8.370 nan 0.000 0.480 123 T N -1.811 112.715 114.554 -0.046 0.000 2.908 123 T HA 0.563 4.913 4.350 -0.000 0.000 0.290 123 T C -0.458 174.151 174.700 -0.151 0.000 1.034 123 T CA -0.894 61.244 62.100 0.063 0.000 1.010 123 T CB 1.881 70.799 68.868 0.082 0.000 1.068 123 T HN 0.096 nan 8.240 nan 0.000 0.481 124 H N 0.279 119.439 119.070 0.149 0.000 2.821 124 H HA 0.415 4.971 4.556 -0.000 0.000 0.373 124 H C -1.252 174.223 175.328 0.245 0.000 1.165 124 H CA -0.728 55.435 56.048 0.192 0.000 1.154 124 H CB 2.001 31.850 29.762 0.145 0.000 1.765 124 H HN 0.599 nan 8.280 nan 0.000 0.549 125 F N 3.932 124.024 119.950 0.236 0.000 2.429 125 F HA 0.172 4.699 4.527 -0.000 0.000 0.348 125 F C -1.877 174.037 175.800 0.189 0.000 1.109 125 F CA -1.862 56.232 58.000 0.156 0.000 1.232 125 F CB 0.655 39.681 39.000 0.043 0.000 1.157 125 F HN 0.282 nan 8.300 nan 0.000 0.564 126 P HA -0.052 nan 4.420 nan 0.000 0.266 126 P C -0.895 176.463 177.300 0.097 0.000 1.195 126 P CA -0.050 62.993 63.100 -0.095 0.000 0.768 126 P CB 0.467 32.059 31.700 -0.180 0.000 0.838 127 D N 2.004 122.479 120.400 0.125 0.000 2.450 127 D HA 0.037 4.677 4.640 -0.000 0.000 0.247 127 D C -0.449 175.982 176.300 0.219 0.000 1.162 127 D CA 0.362 54.448 54.000 0.144 0.000 0.879 127 D CB -0.116 40.727 40.800 0.070 0.000 1.163 127 D HN 0.218 nan 8.370 nan 0.000 0.472 128 Y N -0.147 120.237 120.300 0.140 0.000 2.487 128 Y HA 0.535 5.085 4.550 -0.000 0.000 0.337 128 Y C -0.018 176.008 175.900 0.210 0.000 1.076 128 Y CA -1.472 56.736 58.100 0.180 0.000 1.115 128 Y CB 0.633 39.132 38.460 0.065 0.000 1.235 128 Y HN 0.069 nan 8.280 nan 0.000 0.468 129 E N 3.548 124.001 120.200 0.421 0.000 2.081 129 E HA 0.264 4.614 4.350 -0.000 0.000 0.281 129 E C -2.073 174.779 176.600 0.420 0.000 0.986 129 E CA -2.219 54.351 56.400 0.284 0.000 0.796 129 E CB 1.129 30.967 29.700 0.230 0.000 1.085 129 E HN 0.699 nan 8.360 nan 0.000 0.398 130 P HA -0.075 nan 4.420 nan 0.000 0.228 130 P C 0.799 178.240 177.300 0.236 0.000 1.151 130 P CA 1.511 64.766 63.100 0.258 0.000 0.770 130 P CB 0.040 31.796 31.700 0.093 0.000 0.786 131 D N -0.058 120.448 120.400 0.176 0.000 2.333 131 D HA -0.071 4.569 4.640 -0.000 0.000 0.208 131 D C 1.293 177.638 176.300 0.075 0.000 0.984 131 D CA 0.459 54.522 54.000 0.105 0.000 0.873 131 D CB -0.519 40.319 40.800 0.065 0.000 0.935 131 D HN 0.075 nan 8.370 nan 0.000 0.521 132 D N -1.518 118.937 120.400 0.091 0.000 2.354 132 D HA 0.161 4.801 4.640 -0.000 0.000 0.209 132 D C -0.351 175.721 176.300 -0.379 0.000 1.015 132 D CA 0.011 53.919 54.000 -0.152 0.000 0.867 132 D CB 0.175 40.839 40.800 -0.225 0.000 0.933 132 D HN 0.654 nan 8.370 nan 0.000 0.520 133 W N 0.965 122.335 121.300 0.117 0.000 2.761 133 W HA 0.390 5.050 4.660 -0.000 0.000 0.340 133 W C 0.031 176.606 176.519 0.093 0.000 1.072 133 W CA -0.982 56.429 57.345 0.111 0.000 1.215 133 W CB 1.583 31.146 29.460 0.172 0.000 1.420 133 W HN -0.371 nan 8.180 nan 0.000 0.519 134 E N 1.464 121.849 120.200 0.308 0.000 2.158 134 E HA 0.361 4.711 4.350 -0.000 0.000 0.271 134 E C -0.757 175.967 176.600 0.206 0.000 0.911 134 E CA -0.529 55.993 56.400 0.202 0.000 0.767 134 E CB 1.601 31.375 29.700 0.123 0.000 1.120 134 E HN 0.245 nan 8.360 nan 0.000 0.405 135 S N 3.145 118.947 115.700 0.170 0.000 2.481 135 S HA 0.120 4.590 4.470 -0.000 0.000 0.276 135 S C 0.643 175.323 174.600 0.133 0.000 1.247 135 S CA -0.411 57.878 58.200 0.150 0.000 1.053 135 S CB 0.632 63.903 63.200 0.119 0.000 0.925 135 S HN 0.506 nan 8.310 nan 0.000 0.491 136 V N 3.456 123.464 119.914 0.157 0.000 3.528 136 V HA 0.599 4.719 4.120 -0.000 0.000 0.294 136 V C -0.251 176.005 176.094 0.270 0.000 1.404 136 V CA -0.294 62.105 62.300 0.165 0.000 1.065 136 V CB -0.855 31.046 31.823 0.131 0.000 0.904 136 V HN 0.713 nan 8.190 nan 0.000 0.435 137 F N 1.182 121.182 119.950 0.083 0.000 2.669 137 F HA 0.698 5.225 4.527 -0.000 0.000 0.315 137 F C -0.947 174.920 175.800 0.112 0.000 1.109 137 F CA 0.072 58.134 58.000 0.104 0.000 1.028 137 F CB 1.550 40.637 39.000 0.145 0.000 1.287 137 F HN 0.132 nan 8.300 nan 0.000 0.452 138 S N 4.113 119.384 115.700 -0.714 0.000 2.541 138 S HA 0.750 5.220 4.470 -0.000 0.000 0.271 138 S C -1.546 172.624 174.600 -0.716 0.000 1.133 138 S CA -0.707 57.190 58.200 -0.504 0.000 0.876 138 S CB 2.254 65.344 63.200 -0.182 0.000 1.105 138 S HN 0.874 nan 8.310 nan 0.000 0.470 139 E N 1.455 121.403 120.200 -0.421 0.000 2.349 139 E HA 0.388 4.738 4.350 -0.000 0.000 0.290 139 E C -1.964 174.427 176.600 -0.348 0.000 0.901 139 E CA -0.546 55.648 56.400 -0.343 0.000 0.800 139 E CB 1.242 30.848 29.700 -0.157 0.000 1.303 139 E HN 0.606 nan 8.360 nan 0.000 0.397 140 F N 4.595 124.226 119.950 -0.532 0.000 2.385 140 F HA 0.468 4.995 4.527 -0.000 0.000 0.336 140 F C -0.643 174.632 175.800 -0.874 0.000 1.100 140 F CA -0.008 57.647 58.000 -0.576 0.000 1.116 140 F CB 0.775 39.545 39.000 -0.383 0.000 1.166 140 F HN 0.456 nan 8.300 nan 0.000 0.511 141 H N 3.650 121.703 119.070 -1.694 0.000 2.806 141 H HA 0.234 4.790 4.556 -0.000 0.000 0.367 141 H C -1.037 173.391 175.328 -1.500 0.000 1.136 141 H CA -0.868 54.363 56.048 -1.361 0.000 1.178 141 H CB 1.874 30.762 29.762 -1.458 0.000 1.718 141 H HN 0.542 nan 8.280 nan 0.000 0.540 142 D N 0.702 120.728 120.400 -0.623 0.000 2.354 142 D HA 0.326 4.966 4.640 -0.000 0.000 0.247 142 D C 0.444 176.631 176.300 -0.189 0.000 1.138 142 D CA -0.374 53.429 54.000 -0.328 0.000 0.958 142 D CB 1.274 42.030 40.800 -0.073 0.000 1.144 142 D HN 0.622 nan 8.370 nan 0.000 0.458 143 A N 1.015 123.796 122.820 -0.066 0.000 2.466 143 A HA 0.371 4.691 4.320 -0.000 0.000 0.238 143 A C 0.102 177.692 177.584 0.009 0.000 1.074 143 A CA 0.094 52.141 52.037 0.015 0.000 0.774 143 A CB 0.171 19.165 19.000 -0.010 0.000 1.015 143 A HN 0.663 nan 8.150 nan 0.000 0.498 144 D N -1.414 119.002 120.400 0.026 0.000 2.895 144 D HA 0.505 5.144 4.640 -0.000 0.000 0.320 144 D C 0.679 176.988 176.300 0.014 0.000 1.249 144 D CA 0.082 54.094 54.000 0.019 0.000 0.997 144 D CB 0.421 41.237 40.800 0.027 0.000 1.430 144 D HN 0.538 nan 8.370 nan 0.000 0.558 145 A N -0.886 121.942 122.820 0.013 0.000 2.032 145 A HA -0.200 4.120 4.320 -0.000 0.000 0.221 145 A C 1.721 179.311 177.584 0.011 0.000 1.165 145 A CA 1.868 53.911 52.037 0.010 0.000 0.645 145 A CB -0.709 18.298 19.000 0.011 0.000 0.807 145 A HN 0.521 nan 8.150 nan 0.000 0.453 146 Q N -1.198 118.611 119.800 0.014 0.000 2.280 146 Q HA 0.152 4.492 4.340 -0.000 0.000 0.228 146 Q C -0.642 175.363 176.000 0.008 0.000 0.857 146 Q CA -0.172 55.637 55.803 0.011 0.000 0.939 146 Q CB 0.512 29.254 28.738 0.008 0.000 1.114 146 Q HN 0.530 nan 8.270 nan 0.000 0.514 147 N N 0.612 119.321 118.700 0.015 0.000 2.407 147 N HA 0.069 4.809 4.740 -0.000 0.000 0.277 147 N C 0.293 175.825 175.510 0.036 0.000 0.995 147 N CA 0.070 53.125 53.050 0.008 0.000 0.903 147 N CB 1.945 40.444 38.487 0.019 0.000 1.218 147 N HN 0.048 nan 8.380 nan 0.000 0.487 148 S N 1.098 116.837 115.700 0.066 0.000 2.447 148 S HA -0.055 4.415 4.470 -0.000 0.000 0.233 148 S C 0.308 174.807 174.600 -0.168 0.000 1.006 148 S CA 0.963 59.170 58.200 0.013 0.000 0.957 148 S CB -0.119 63.161 63.200 0.134 0.000 0.773 148 S HN 0.625 nan 8.310 nan 0.000 0.507 149 H N 0.537 119.628 119.070 0.036 0.000 2.946 149 H HA 0.624 5.180 4.556 -0.000 0.000 0.365 149 H C -0.370 174.992 175.328 0.057 0.000 1.197 149 H CA -0.293 55.780 56.048 0.041 0.000 1.131 149 H CB 1.656 31.434 29.762 0.026 0.000 1.849 149 H HN 0.255 nan 8.280 nan 0.000 0.555 150 S N 0.763 116.541 115.700 0.129 0.000 2.617 150 S HA 0.524 4.994 4.470 -0.000 0.000 0.269 150 S C -0.897 173.669 174.600 -0.057 0.000 1.292 150 S CA -0.445 57.693 58.200 -0.102 0.000 1.010 150 S CB 0.351 63.491 63.200 -0.099 0.000 0.944 150 S HN 0.631 nan 8.310 nan 0.000 0.536 151 Y N -1.874 118.140 120.300 -0.476 0.000 2.638 151 Y HA 0.758 5.308 4.550 -0.000 0.000 0.335 151 Y C -0.867 174.702 175.900 -0.551 0.000 1.155 151 Y CA -1.735 56.102 58.100 -0.439 0.000 1.046 151 Y CB 0.651 38.802 38.460 -0.516 0.000 1.303 151 Y HN 0.923 nan 8.280 nan 0.000 0.460 152 C N 2.768 121.896 119.300 -0.286 0.000 2.535 152 C HA 0.783 5.243 4.460 -0.000 0.000 0.319 152 C C -1.438 173.412 174.990 -0.232 0.000 1.171 152 C CA -0.761 58.081 59.018 -0.294 0.000 1.394 152 C CB -0.365 27.405 27.740 0.050 0.000 1.990 152 C HN 0.645 nan 8.230 nan 0.000 0.466 153 F N 3.626 123.467 119.950 -0.182 0.000 2.384 153 F HA 0.642 5.169 4.527 -0.000 0.000 0.338 153 F C 0.486 176.211 175.800 -0.125 0.000 1.103 153 F CA -0.070 57.676 58.000 -0.423 0.000 1.157 153 F CB 0.951 39.480 39.000 -0.785 0.000 1.167 153 F HN 0.660 nan 8.300 nan 0.000 0.529 154 E N 2.775 123.112 120.200 0.228 0.000 2.331 154 E HA 0.622 4.971 4.350 -0.000 0.000 0.275 154 E C -1.734 175.067 176.600 0.335 0.000 0.895 154 E CA -0.564 56.008 56.400 0.286 0.000 0.753 154 E CB 2.017 31.875 29.700 0.264 0.000 1.216 154 E HN 0.551 nan 8.360 nan 0.000 0.434 155 I N 4.281 125.046 120.570 0.325 0.000 2.465 155 I HA 0.364 4.534 4.170 -0.000 0.000 0.291 155 I C -1.095 175.066 176.117 0.073 0.000 1.014 155 I CA -0.799 60.567 61.300 0.110 0.000 1.093 155 I CB 1.386 39.410 38.000 0.039 0.000 1.267 155 I HN 0.367 nan 8.210 nan 0.000 0.431 156 L N 6.175 127.397 121.223 -0.001 0.000 2.362 156 L HA 0.545 4.885 4.340 -0.000 0.000 0.271 156 L C -0.496 176.520 176.870 0.243 0.000 1.002 156 L CA -0.414 54.506 54.840 0.132 0.000 0.818 156 L CB 1.831 43.945 42.059 0.091 0.000 1.298 156 L HN 0.489 nan 8.230 nan 0.000 0.420 157 E N 1.534 121.932 120.200 0.329 0.000 2.238 157 E HA 0.444 4.794 4.350 -0.000 0.000 0.267 157 E C -0.941 175.798 176.600 0.232 0.000 0.887 157 E CA -1.074 55.493 56.400 0.278 0.000 0.769 157 E CB 2.415 32.186 29.700 0.118 0.000 1.187 157 E HN 0.351 nan 8.360 nan 0.000 0.416 158 R N 2.453 122.917 120.500 -0.061 0.000 2.489 158 R HA 0.103 4.443 4.340 -0.000 0.000 0.287 158 R C 0.227 176.351 176.300 -0.293 0.000 1.053 158 R CA 0.185 55.919 56.100 -0.611 0.000 1.036 158 R CB 0.493 30.379 30.300 -0.691 0.000 0.966 158 R HN 0.439 nan 8.270 nan 0.000 0.432 159 R N 0.000 120.320 120.500 -0.300 0.000 2.786 159 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 159 R CA 0.000 56.013 56.100 -0.145 0.000 0.921 159 R CB 0.000 30.238 30.300 -0.102 0.000 0.687 159 R HN 0.000 nan 8.270 nan 0.000 0.535