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 1dra_1_B DATA FIRST_RESID 1 DATA SEQUENCE MISLIAALAV DRVIGMENAM PWNLPAELAW 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 0.000 176.346 176.300 0.076 0.000 1.140 1 M CA 0.000 55.339 55.300 0.064 0.000 0.988 1 M CB 0.000 32.641 32.600 0.068 0.000 1.302 2 I N 1.972 122.609 120.570 0.110 0.000 2.412 2 I HA 0.571 4.741 4.170 -0.000 0.000 0.296 2 I C -0.467 175.740 176.117 0.150 0.000 0.987 2 I CA -0.575 60.795 61.300 0.117 0.000 1.180 2 I CB 2.231 40.340 38.000 0.182 0.000 1.340 2 I HN 0.704 nan 8.210 nan 0.000 0.455 3 S N 5.957 121.734 115.700 0.127 0.000 2.542 3 S HA 0.682 5.152 4.470 -0.000 0.000 0.293 3 S C -0.833 173.874 174.600 0.178 0.000 1.089 3 S CA -0.593 57.731 58.200 0.207 0.000 0.961 3 S CB 1.989 65.380 63.200 0.319 0.000 1.062 3 S HN 0.203 nan 8.310 nan 0.000 0.483 4 L N 2.307 123.668 121.223 0.230 0.000 2.325 4 L HA 0.636 4.976 4.340 -0.000 0.000 0.278 4 L C -0.465 176.553 176.870 0.246 0.000 1.023 4 L CA -0.318 54.679 54.840 0.260 0.000 0.811 4 L CB 1.270 43.510 42.059 0.301 0.000 1.249 4 L HN 0.671 nan 8.230 nan 0.000 0.431 5 I N 2.367 123.094 120.570 0.261 0.000 2.447 5 I HA 0.829 4.998 4.170 -0.000 0.000 0.287 5 I C -0.986 175.290 176.117 0.264 0.000 1.023 5 I CA -0.130 61.298 61.300 0.213 0.000 1.083 5 I CB 1.306 39.332 38.000 0.044 0.000 1.245 5 I HN 0.716 nan 8.210 nan 0.000 0.434 6 A N 5.436 128.306 122.820 0.083 0.000 2.587 6 A HA 0.912 5.232 4.320 -0.000 0.000 0.293 6 A C -1.507 176.058 177.584 -0.032 0.000 1.087 6 A CA -0.534 51.523 52.037 0.033 0.000 0.692 6 A CB 1.692 20.459 19.000 -0.387 0.000 1.291 6 A HN 0.900 nan 8.150 nan 0.000 0.407 7 A N 0.865 123.703 122.820 0.030 0.000 2.273 7 A HA 0.684 5.004 4.320 -0.000 0.000 0.315 7 A C -1.221 176.350 177.584 -0.022 0.000 1.256 7 A CA -0.238 51.782 52.037 -0.030 0.000 0.851 7 A CB 0.064 19.082 19.000 0.031 0.000 1.172 7 A HN 0.760 nan 8.150 nan 0.000 0.508 8 L N 2.007 123.155 121.223 -0.125 0.000 2.346 8 L HA 0.735 5.075 4.340 -0.000 0.000 0.276 8 L C 0.729 177.612 176.870 0.022 0.000 1.006 8 L CA 0.158 54.988 54.840 -0.016 0.000 0.817 8 L CB 1.618 43.631 42.059 -0.076 0.000 1.272 8 L HN 0.832 nan 8.230 nan 0.000 0.421 9 A N 2.763 125.665 122.820 0.136 0.000 2.274 9 A HA 0.699 5.019 4.320 -0.000 0.000 0.297 9 A C -0.182 177.478 177.584 0.127 0.000 1.191 9 A CA -0.585 51.539 52.037 0.144 0.000 0.889 9 A CB 0.310 19.476 19.000 0.277 0.000 1.294 9 A HN 0.397 nan 8.150 nan 0.000 0.506 10 V N 1.291 121.277 119.914 0.120 0.000 2.901 10 V HA 0.069 4.189 4.120 -0.000 0.000 0.307 10 V C 0.299 176.472 176.094 0.131 0.000 1.084 10 V CA 1.469 63.836 62.300 0.112 0.000 1.184 10 V CB 0.023 31.905 31.823 0.098 0.000 0.941 10 V HN 0.968 nan 8.190 nan 0.000 0.493 11 D N 2.404 122.883 120.400 0.132 0.000 3.041 11 D HA -0.204 4.436 4.640 -0.000 0.000 0.220 11 D C 0.927 177.373 176.300 0.244 0.000 1.157 11 D CA 1.090 55.189 54.000 0.166 0.000 0.876 11 D CB -0.824 40.081 40.800 0.175 0.000 1.107 11 D HN 0.886 nan 8.370 nan 0.000 0.422 12 R N -2.905 117.724 120.500 0.215 0.000 3.875 12 R HA -0.213 4.127 4.340 -0.000 0.000 0.321 12 R C -0.005 176.424 176.300 0.214 0.000 1.196 12 R CA 0.791 57.043 56.100 0.254 0.000 0.868 12 R CB -2.222 28.283 30.300 0.341 0.000 1.333 12 R HN 0.222 nan 8.270 nan 0.000 0.522 13 V N 2.187 122.161 119.914 0.101 0.000 2.585 13 V HA 0.018 4.138 4.120 -0.000 0.000 0.296 13 V C 1.858 177.973 176.094 0.036 0.000 1.035 13 V CA 1.159 63.389 62.300 -0.117 0.000 1.084 13 V CB 0.877 32.650 31.823 -0.083 0.000 0.953 13 V HN 0.368 nan 8.190 nan 0.000 0.483 14 I N 1.601 122.185 120.570 0.022 0.000 4.456 14 I HA 0.643 4.813 4.170 -0.000 0.000 0.329 14 I C 0.764 176.929 176.117 0.081 0.000 1.313 14 I CA 0.167 61.555 61.300 0.147 0.000 1.205 14 I CB 0.773 38.945 38.000 0.287 0.000 1.179 14 I HN 0.607 nan 8.210 nan 0.000 0.419 15 G N 1.307 110.099 108.800 -0.014 0.000 2.704 15 G HA2 0.744 4.703 3.960 -0.000 0.000 0.293 15 G HA3 0.744 4.703 3.960 -0.000 0.000 0.293 15 G C -1.430 173.416 174.900 -0.090 0.000 1.421 15 G CA -0.613 44.459 45.100 -0.047 0.000 0.870 15 G HN 0.001 nan 8.290 nan 0.000 0.492 16 M N -0.513 119.025 119.600 -0.103 0.000 2.745 16 M HA 0.366 4.845 4.480 -0.000 0.000 0.290 16 M C 1.017 177.273 176.300 -0.074 0.000 1.262 16 M CA -0.732 54.511 55.300 -0.095 0.000 0.795 16 M CB 2.501 35.022 32.600 -0.131 0.000 1.758 16 M HN 0.651 nan 8.290 nan 0.000 0.461 17 E N 0.460 120.624 120.200 -0.059 0.000 2.072 17 E HA -0.084 4.266 4.350 -0.000 0.000 0.191 17 E C 0.064 176.630 176.600 -0.056 0.000 0.985 17 E CA 0.958 57.330 56.400 -0.047 0.000 0.801 17 E CB 0.129 29.808 29.700 -0.035 0.000 0.750 17 E HN 0.408 nan 8.360 nan 0.000 0.452 18 N N -0.244 118.411 118.700 -0.076 0.000 2.725 18 N HA 0.362 5.101 4.740 -0.000 0.000 0.312 18 N C -0.505 174.928 175.510 -0.129 0.000 1.295 18 N CA -0.400 52.599 53.050 -0.086 0.000 0.914 18 N CB 0.494 38.933 38.487 -0.080 0.000 1.177 18 N HN -0.017 nan 8.380 nan 0.000 0.601 19 A N 0.698 123.435 122.820 -0.138 0.000 2.520 19 A HA 0.142 4.462 4.320 -0.000 0.000 0.235 19 A C 0.599 178.002 177.584 -0.301 0.000 1.065 19 A CA 0.025 51.946 52.037 -0.194 0.000 0.764 19 A CB -0.183 18.722 19.000 -0.159 0.000 1.002 19 A HN 0.469 nan 8.150 nan 0.000 0.502 20 M N 2.820 122.133 119.600 -0.478 0.000 2.245 20 M HA 0.161 4.641 4.480 -0.000 0.000 0.344 20 M C -1.797 174.034 176.300 -0.783 0.000 1.170 20 M CA -2.043 52.741 55.300 -0.860 0.000 1.135 20 M CB -0.113 31.559 32.600 -1.547 0.000 1.574 20 M HN 0.423 nan 8.290 nan 0.000 0.452 21 P HA 0.197 nan 4.420 nan 0.000 0.220 21 P C -1.573 175.712 177.300 -0.025 0.000 1.806 21 P CA 0.032 62.990 63.100 -0.237 0.000 0.976 21 P CB -0.789 30.849 31.700 -0.103 0.000 1.952 22 W N -0.330 120.960 121.300 -0.017 0.000 3.137 22 W HA 0.560 5.220 4.660 -0.000 0.000 0.324 22 W C -1.702 174.825 176.519 0.013 0.000 1.253 22 W CA -1.449 55.905 57.345 0.014 0.000 1.183 22 W CB 0.058 29.392 29.460 -0.209 0.000 1.424 22 W HN -0.174 nan 8.180 nan 0.000 0.566 23 N N 1.948 120.883 118.700 0.393 0.000 2.623 23 N HA 0.441 5.181 4.740 -0.000 0.000 0.256 23 N C -1.813 173.777 175.510 0.132 0.000 1.045 23 N CA -0.447 52.730 53.050 0.212 0.000 0.863 23 N CB 0.608 39.174 38.487 0.132 0.000 1.182 23 N HN 0.667 nan 8.380 nan 0.000 0.523 24 L N 5.330 126.599 121.223 0.077 0.000 2.529 24 L HA 0.418 4.757 4.340 -0.000 0.000 0.246 24 L C -1.410 175.394 176.870 -0.109 0.000 1.394 24 L CA -1.402 53.364 54.840 -0.123 0.000 0.906 24 L CB 1.811 43.653 42.059 -0.361 0.000 1.170 24 L HN 0.308 nan 8.230 nan 0.000 0.501 25 P HA -0.216 nan 4.420 nan 0.000 0.218 25 P C 1.418 178.698 177.300 -0.034 0.000 1.148 25 P CA 1.320 64.407 63.100 -0.021 0.000 0.822 25 P CB 0.455 32.154 31.700 -0.001 0.000 0.784 26 A N 0.162 122.923 122.820 -0.097 0.000 1.969 26 A HA -0.166 4.154 4.320 -0.000 0.000 0.218 26 A C 2.409 180.005 177.584 0.019 0.000 1.169 26 A CA 1.317 53.325 52.037 -0.047 0.000 0.635 26 A CB -1.013 17.950 19.000 -0.061 0.000 0.810 26 A HN 0.069 nan 8.150 nan 0.000 0.445 27 E N 0.334 120.441 120.200 -0.155 0.000 2.072 27 E HA -0.085 4.265 4.350 -0.000 0.000 0.190 27 E C 1.967 178.671 176.600 0.172 0.000 0.982 27 E CA 0.828 57.237 56.400 0.015 0.000 0.803 27 E CB -0.272 29.273 29.700 -0.257 0.000 0.755 27 E HN 0.644 nan 8.360 nan 0.000 0.453 28 L N 0.233 121.503 121.223 0.079 0.000 2.083 28 L HA -0.145 4.195 4.340 -0.000 0.000 0.209 28 L C 2.613 179.592 176.870 0.183 0.000 1.083 28 L CA 1.030 55.947 54.840 0.128 0.000 0.752 28 L CB -0.494 41.597 42.059 0.053 0.000 0.899 28 L HN 0.087 nan 8.230 nan 0.000 0.433 29 A N -0.082 122.815 122.820 0.130 0.000 1.933 29 A HA -0.264 4.056 4.320 -0.000 0.000 0.218 29 A C 2.158 179.800 177.584 0.097 0.000 1.175 29 A CA 1.505 53.600 52.037 0.097 0.000 0.628 29 A CB -0.944 18.105 19.000 0.082 0.000 0.814 29 A HN 0.725 nan 8.150 nan 0.000 0.444 30 W N -0.217 121.029 121.300 -0.090 0.000 2.381 30 W HA -0.204 4.456 4.660 -0.000 0.000 0.301 30 W C 1.801 178.224 176.519 -0.159 0.000 1.205 30 W CA 1.616 58.807 57.345 -0.257 0.000 1.285 30 W CB -0.636 28.465 29.460 -0.600 0.000 1.133 30 W HN 0.384 nan 8.180 nan 0.000 0.521 31 F N 2.434 122.338 119.950 -0.076 0.000 2.095 31 F HA -0.188 4.339 4.527 -0.000 0.000 0.298 31 F C 2.685 178.334 175.800 -0.253 0.000 1.104 31 F CA 3.048 60.939 58.000 -0.182 0.000 1.232 31 F CB -0.797 38.195 39.000 -0.013 0.000 0.987 31 F HN -0.189 nan 8.300 nan 0.000 0.475 32 K N 0.376 120.730 120.400 -0.076 0.000 2.026 32 K HA -0.245 4.075 4.320 -0.000 0.000 0.208 32 K C 2.542 178.950 176.600 -0.321 0.000 1.048 32 K CA 1.562 57.733 56.287 -0.194 0.000 0.929 32 K CB -0.395 32.094 32.500 -0.018 0.000 0.713 32 K HN 0.249 nan 8.250 nan 0.000 0.439 33 R N 0.482 120.805 120.500 -0.295 0.000 2.091 33 R HA -0.123 4.216 4.340 -0.000 0.000 0.238 33 R C 1.341 177.360 176.300 -0.469 0.000 1.136 33 R CA 1.787 57.692 56.100 -0.325 0.000 0.959 33 R CB -0.195 29.929 30.300 -0.294 0.000 0.856 33 R HN 0.315 nan 8.270 nan 0.000 0.437 34 N N -0.399 117.885 118.700 -0.694 0.000 2.467 34 N HA -0.056 4.684 4.740 -0.000 0.000 0.184 34 N C 0.973 176.038 175.510 -0.743 0.000 1.106 34 N CA 1.443 54.002 53.050 -0.819 0.000 0.892 34 N CB 0.634 38.392 38.487 -1.214 0.000 0.969 34 N HN 0.462 nan 8.380 nan 0.000 0.454 35 T N -2.673 111.467 114.554 -0.690 0.000 2.959 35 T HA 0.177 4.527 4.350 -0.000 0.000 0.254 35 T C 0.701 175.165 174.700 -0.392 0.000 1.003 35 T CA -0.399 61.342 62.100 -0.599 0.000 0.950 35 T CB 0.125 68.500 68.868 -0.821 0.000 1.090 35 T HN -0.135 nan 8.240 nan 0.000 0.503 36 L N 3.445 124.464 121.223 -0.340 0.000 2.559 36 L HA 0.155 4.495 4.340 -0.000 0.000 0.282 36 L C 0.057 176.815 176.870 -0.187 0.000 1.232 36 L CA 1.194 55.901 54.840 -0.222 0.000 0.885 36 L CB -0.507 41.440 42.059 -0.186 0.000 1.131 36 L HN 0.345 nan 8.230 nan 0.000 0.498 37 D N 1.932 122.247 120.400 -0.142 0.000 2.945 37 D HA -0.208 4.432 4.640 -0.000 0.000 0.225 37 D C -0.260 175.967 176.300 -0.122 0.000 1.158 37 D CA 0.965 54.896 54.000 -0.116 0.000 0.805 37 D CB -0.795 39.944 40.800 -0.101 0.000 1.098 37 D HN 0.617 nan 8.370 nan 0.000 0.426 38 K N -0.394 119.918 120.400 -0.146 0.000 2.482 38 K HA 0.533 4.853 4.320 -0.000 0.000 0.257 38 K C -2.770 173.748 176.600 -0.136 0.000 0.969 38 K CA -1.785 54.416 56.287 -0.144 0.000 0.842 38 K CB 2.660 35.048 32.500 -0.187 0.000 1.359 38 K HN -0.235 nan 8.250 nan 0.000 0.441 39 P HA 0.070 nan 4.420 nan 0.000 0.275 39 P C -0.949 176.268 177.300 -0.138 0.000 1.227 39 P CA -0.588 62.443 63.100 -0.114 0.000 0.781 39 P CB 0.749 32.393 31.700 -0.095 0.000 0.906 40 V N 1.468 121.302 119.914 -0.132 0.000 2.540 40 V HA 0.606 4.726 4.120 -0.000 0.000 0.302 40 V C -0.458 175.555 176.094 -0.135 0.000 1.035 40 V CA -0.754 61.467 62.300 -0.130 0.000 0.873 40 V CB 1.462 33.229 31.823 -0.092 0.000 0.992 40 V HN 0.307 nan 8.190 nan 0.000 0.428 41 I N 6.683 127.152 120.570 -0.168 0.000 2.404 41 I HA 0.680 4.850 4.170 -0.000 0.000 0.293 41 I C 0.074 176.102 176.117 -0.149 0.000 0.992 41 I CA -0.524 60.665 61.300 -0.185 0.000 1.149 41 I CB 1.827 39.645 38.000 -0.304 0.000 1.315 41 I HN 0.885 nan 8.210 nan 0.000 0.446 42 M N 4.079 123.613 119.600 -0.109 0.000 2.618 42 M HA 0.760 5.240 4.480 -0.000 0.000 0.281 42 M C -0.538 175.740 176.300 -0.037 0.000 1.267 42 M CA -0.702 54.558 55.300 -0.065 0.000 0.845 42 M CB 1.960 34.557 32.600 -0.005 0.000 1.732 42 M HN 0.463 nan 8.290 nan 0.000 0.461 43 G N 0.399 109.199 108.800 0.001 0.000 2.547 43 G HA2 0.374 4.334 3.960 -0.000 0.000 0.291 43 G HA3 0.374 4.334 3.960 -0.000 0.000 0.291 43 G C 0.142 175.092 174.900 0.084 0.000 1.211 43 G CA -0.675 44.459 45.100 0.057 0.000 0.950 43 G HN 0.977 nan 8.290 nan 0.000 0.504 44 R N -1.185 119.364 120.500 0.082 0.000 2.096 44 R HA -0.097 4.243 4.340 -0.000 0.000 0.235 44 R C 2.023 178.321 176.300 -0.002 0.000 1.127 44 R CA 1.314 57.455 56.100 0.069 0.000 0.968 44 R CB -0.292 29.993 30.300 -0.025 0.000 0.861 44 R HN 0.747 nan 8.270 nan 0.000 0.440 45 H N -1.010 118.144 119.070 0.141 0.000 2.423 45 H HA -0.034 4.522 4.556 -0.000 0.000 0.297 45 H C 1.842 177.206 175.328 0.060 0.000 1.075 45 H CA 1.726 57.826 56.048 0.088 0.000 1.342 45 H CB -0.023 29.772 29.762 0.054 0.000 1.395 45 H HN 0.229 nan 8.280 nan 0.000 0.530 46 T N 1.529 116.171 114.554 0.147 0.000 2.777 46 T HA -0.157 4.193 4.350 -0.000 0.000 0.266 46 T C 1.772 176.522 174.700 0.082 0.000 1.040 46 T CA 0.903 63.050 62.100 0.080 0.000 1.141 46 T CB -0.350 68.549 68.868 0.051 0.000 0.868 46 T HN 0.569 nan 8.240 nan 0.000 0.444 47 W N 2.329 123.598 121.300 -0.052 0.000 2.333 47 W HA -0.186 4.474 4.660 -0.000 0.000 0.316 47 W C 1.695 178.195 176.519 -0.032 0.000 1.215 47 W CA 1.413 58.718 57.345 -0.068 0.000 1.278 47 W CB -0.267 29.124 29.460 -0.115 0.000 1.154 47 W HN 0.366 nan 8.180 nan 0.000 0.486 48 E N 0.299 120.351 120.200 -0.246 0.000 2.153 48 E HA -0.175 4.175 4.350 -0.000 0.000 0.194 48 E C 2.330 178.769 176.600 -0.267 0.000 0.988 48 E CA 1.727 57.926 56.400 -0.336 0.000 0.811 48 E CB -0.256 29.391 29.700 -0.088 0.000 0.746 48 E HN 0.156 nan 8.360 nan 0.000 0.466 49 S N 0.551 116.155 115.700 -0.160 0.000 2.387 49 S HA -0.062 4.407 4.470 -0.000 0.000 0.226 49 S C 1.983 176.478 174.600 -0.175 0.000 1.026 49 S CA 0.599 58.721 58.200 -0.131 0.000 0.972 49 S CB -0.028 63.127 63.200 -0.075 0.000 0.814 49 S HN 0.195 nan 8.310 nan 0.000 0.477 50 I N 0.625 121.069 120.570 -0.209 0.000 2.202 50 I HA -0.044 4.126 4.170 -0.000 0.000 0.242 50 I C 2.279 178.233 176.117 -0.272 0.000 1.091 50 I CA 1.131 62.310 61.300 -0.200 0.000 1.368 50 I CB -0.500 37.420 38.000 -0.135 0.000 1.058 50 I HN 0.505 nan 8.210 nan 0.000 0.410 51 G N 1.115 109.633 108.800 -0.471 0.000 2.284 51 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.230 51 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.230 51 G C 0.494 175.118 174.900 -0.460 0.000 1.021 51 G CA 0.268 45.105 45.100 -0.439 0.000 0.619 51 G HN 0.550 nan 8.290 nan 0.000 0.510 52 R N -0.618 119.645 120.500 -0.393 0.000 2.752 52 R HA 0.684 5.024 4.340 -0.000 0.000 0.271 52 R C -3.442 172.874 176.300 0.026 0.000 1.026 52 R CA -1.880 54.120 56.100 -0.167 0.000 0.901 52 R CB 0.713 30.979 30.300 -0.057 0.000 1.243 52 R HN 0.082 nan 8.270 nan 0.000 0.463 53 P HA 0.112 nan 4.420 nan 0.000 0.271 53 P C -0.667 176.718 177.300 0.142 0.000 1.218 53 P CA -0.350 62.932 63.100 0.303 0.000 0.780 53 P CB 0.501 32.319 31.700 0.196 0.000 0.901 54 L N 4.973 126.270 121.223 0.124 0.000 2.360 54 L HA 0.250 4.590 4.340 -0.000 0.000 0.276 54 L C -1.717 175.177 176.870 0.040 0.000 1.121 54 L CA -1.863 53.027 54.840 0.084 0.000 0.845 54 L CB 0.308 42.431 42.059 0.106 0.000 1.143 54 L HN 0.239 nan 8.230 nan 0.000 0.452 55 P HA 0.024 nan 4.420 nan 0.000 0.268 55 P C 0.633 177.923 177.300 -0.017 0.000 1.205 55 P CA 0.275 63.378 63.100 0.006 0.000 0.771 55 P CB 0.914 32.617 31.700 0.005 0.000 0.858 56 G N 2.009 110.793 108.800 -0.025 0.000 2.198 56 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.260 56 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.260 56 G C 0.081 174.943 174.900 -0.063 0.000 1.025 56 G CA 0.067 45.140 45.100 -0.044 0.000 0.769 56 G HN 0.680 nan 8.290 nan 0.000 0.507 57 R N -1.098 119.367 120.500 -0.059 0.000 2.740 57 R HA 0.561 4.901 4.340 -0.000 0.000 0.273 57 R C -0.252 176.007 176.300 -0.068 0.000 0.998 57 R CA -0.965 55.087 56.100 -0.079 0.000 0.900 57 R CB 1.452 31.697 30.300 -0.093 0.000 1.223 57 R HN 0.156 nan 8.270 nan 0.000 0.466 58 K N 1.858 122.209 120.400 -0.081 0.000 2.262 58 K HA 0.213 4.533 4.320 -0.000 0.000 0.282 58 K C -0.821 175.717 176.600 -0.105 0.000 1.066 58 K CA -0.245 55.991 56.287 -0.085 0.000 0.901 58 K CB 0.552 33.003 32.500 -0.081 0.000 1.089 58 K HN 0.480 nan 8.250 nan 0.000 0.476 59 N N 5.691 124.319 118.700 -0.120 0.000 2.408 59 N HA 0.191 4.931 4.740 -0.000 0.000 0.257 59 N C -0.760 174.593 175.510 -0.262 0.000 1.064 59 N CA -0.158 52.794 53.050 -0.163 0.000 0.952 59 N CB 0.915 39.313 38.487 -0.148 0.000 1.093 59 N HN 0.456 nan 8.380 nan 0.000 0.490 60 I N 3.477 123.897 120.570 -0.249 0.000 2.406 60 I HA 0.327 4.496 4.170 -0.000 0.000 0.290 60 I C -0.657 175.256 176.117 -0.339 0.000 0.999 60 I CA -0.815 60.316 61.300 -0.282 0.000 1.124 60 I CB 1.503 39.403 38.000 -0.166 0.000 1.289 60 I HN 0.212 nan 8.210 nan 0.000 0.441 61 I N 7.031 127.292 120.570 -0.516 0.000 2.339 61 I HA 0.293 4.463 4.170 -0.000 0.000 0.290 61 I C -0.387 175.603 176.117 -0.212 0.000 0.994 61 I CA -1.056 59.936 61.300 -0.512 0.000 1.191 61 I CB 1.284 38.601 38.000 -1.138 0.000 1.343 61 I HN 0.323 nan 8.210 nan 0.000 0.458 62 L N 6.524 127.707 121.223 -0.067 0.000 2.260 62 L HA 0.712 5.051 4.340 -0.000 0.000 0.289 62 L C -0.034 176.889 176.870 0.088 0.000 1.057 62 L CA 0.597 55.466 54.840 0.048 0.000 0.811 62 L CB 0.612 42.734 42.059 0.106 0.000 1.184 62 L HN 0.694 nan 8.230 nan 0.000 0.429 63 S N 2.376 118.154 115.700 0.129 0.000 2.543 63 S HA 0.394 4.864 4.470 -0.000 0.000 0.274 63 S C 0.383 175.053 174.600 0.117 0.000 1.149 63 S CA -0.174 58.114 58.200 0.147 0.000 0.866 63 S CB 1.564 64.905 63.200 0.235 0.000 1.111 63 S HN 0.570 nan 8.310 nan 0.000 0.457 64 S N 1.410 117.163 115.700 0.088 0.000 2.470 64 S HA 0.127 4.596 4.470 -0.000 0.000 0.225 64 S C 0.427 175.047 174.600 0.033 0.000 1.006 64 S CA 0.679 58.913 58.200 0.056 0.000 0.934 64 S CB -0.097 63.132 63.200 0.049 0.000 0.778 64 S HN 0.669 nan 8.310 nan 0.000 0.517 65 Q N 1.153 120.974 119.800 0.034 0.000 2.212 65 Q HA 0.416 4.756 4.340 -0.000 0.000 0.238 65 Q C -2.611 173.329 176.000 -0.099 0.000 0.955 65 Q CA -1.896 53.893 55.803 -0.024 0.000 0.906 65 Q CB -0.078 28.648 28.738 -0.019 0.000 1.215 65 Q HN 0.051 nan 8.270 nan 0.000 0.478 66 P HA 0.166 nan 4.420 nan 0.000 0.278 66 P C -0.463 176.390 177.300 -0.744 0.000 1.238 66 P CA -0.436 62.456 63.100 -0.348 0.000 0.794 66 P CB 0.617 32.173 31.700 -0.240 0.000 0.955 67 G N 0.789 108.904 108.800 -1.143 0.000 2.272 67 G HA2 0.209 4.169 3.960 -0.000 0.000 0.247 67 G HA3 0.209 4.169 3.960 -0.000 0.000 0.247 67 G C 0.956 175.182 174.900 -1.123 0.000 1.272 67 G CA 0.086 43.832 45.100 -2.257 0.000 0.921 67 G HN 0.595 nan 8.290 nan 0.000 0.495 68 T N -1.316 112.688 114.554 -0.916 0.000 3.001 68 T HA 0.168 4.518 4.350 -0.000 0.000 0.251 68 T C 0.323 175.092 174.700 0.115 0.000 1.040 68 T CA 0.207 62.195 62.100 -0.187 0.000 0.985 68 T CB 0.516 69.373 68.868 -0.018 0.000 1.011 68 T HN 0.416 nan 8.240 nan 0.000 0.509 69 D N 0.341 120.940 120.400 0.332 0.000 2.787 69 D HA 0.249 4.889 4.640 -0.000 0.000 0.246 69 D C -0.488 176.005 176.300 0.322 0.000 1.150 69 D CA -0.360 53.856 54.000 0.360 0.000 0.864 69 D CB 2.285 43.377 40.800 0.487 0.000 1.481 69 D HN -0.122 nan 8.370 nan 0.000 0.509 70 D N 2.089 122.596 120.400 0.178 0.000 2.355 70 D HA 0.008 4.648 4.640 -0.000 0.000 0.218 70 D C 1.373 177.726 176.300 0.089 0.000 1.004 70 D CA 0.361 54.435 54.000 0.123 0.000 0.880 70 D CB 0.492 41.337 40.800 0.074 0.000 0.911 70 D HN 0.356 nan 8.370 nan 0.000 0.528 71 R N 0.311 120.864 120.500 0.089 0.000 2.299 71 R HA 0.063 4.403 4.340 -0.000 0.000 0.197 71 R C 0.977 177.248 176.300 -0.048 0.000 0.971 71 R CA 0.169 56.293 56.100 0.041 0.000 1.030 71 R CB 0.517 30.871 30.300 0.090 0.000 0.932 71 R HN 0.092 nan 8.270 nan 0.000 0.477 72 V N -3.718 116.111 119.914 -0.141 0.000 3.155 72 V HA 0.530 4.650 4.120 -0.000 0.000 0.313 72 V C -0.325 175.566 176.094 -0.338 0.000 1.162 72 V CA -0.960 61.130 62.300 -0.350 0.000 1.048 72 V CB 2.165 33.538 31.823 -0.750 0.000 1.092 72 V HN -0.208 nan 8.190 nan 0.000 0.447 73 T N 1.599 115.914 114.554 -0.399 0.000 2.767 73 T HA 0.507 4.856 4.350 -0.000 0.000 0.284 73 T C -1.124 173.337 174.700 -0.399 0.000 0.973 73 T CA 0.295 62.247 62.100 -0.246 0.000 0.996 73 T CB 0.601 69.379 68.868 -0.151 0.000 0.927 73 T HN 0.670 nan 8.240 nan 0.000 0.456 74 W N 3.618 124.835 121.300 -0.138 0.000 2.361 74 W HA 0.570 5.230 4.660 -0.000 0.000 0.309 74 W C 0.028 176.500 176.519 -0.078 0.000 1.122 74 W CA -0.674 56.593 57.345 -0.131 0.000 1.208 74 W CB 0.835 30.216 29.460 -0.131 0.000 1.246 74 W HN 0.524 nan 8.180 nan 0.000 0.490 75 V N 0.293 120.275 119.914 0.113 0.000 3.102 75 V HA 0.583 4.703 4.120 -0.000 0.000 0.312 75 V C 0.054 176.205 176.094 0.094 0.000 1.135 75 V CA -1.337 61.011 62.300 0.080 0.000 1.022 75 V CB 2.547 34.395 31.823 0.042 0.000 1.056 75 V HN 0.615 nan 8.190 nan 0.000 0.436 76 K N 0.944 121.386 120.400 0.070 0.000 2.438 76 K HA 0.368 4.687 4.320 -0.000 0.000 0.206 76 K C 0.207 176.834 176.600 0.045 0.000 1.081 76 K CA 0.637 56.961 56.287 0.061 0.000 1.053 76 K CB 1.043 33.571 32.500 0.047 0.000 0.908 76 K HN 0.992 nan 8.250 nan 0.000 0.556 77 S N -1.843 113.883 115.700 0.042 0.000 2.570 77 S HA 0.247 4.717 4.470 -0.000 0.000 0.270 77 S C 0.980 175.595 174.600 0.024 0.000 1.149 77 S CA -0.849 57.362 58.200 0.019 0.000 0.837 77 S CB 1.681 64.885 63.200 0.006 0.000 1.124 77 S HN -0.215 nan 8.310 nan 0.000 0.465 78 V N 1.354 121.243 119.914 -0.040 0.000 2.282 78 V HA -0.188 3.931 4.120 -0.000 0.000 0.249 78 V C 2.159 178.256 176.094 0.004 0.000 1.057 78 V CA 2.538 64.775 62.300 -0.105 0.000 1.032 78 V CB -0.930 30.667 31.823 -0.378 0.000 0.645 78 V HN 0.932 nan 8.190 nan 0.000 0.447 79 D N -0.357 120.033 120.400 -0.016 0.000 2.123 79 D HA -0.174 4.466 4.640 -0.000 0.000 0.196 79 D C 2.264 178.586 176.300 0.036 0.000 0.992 79 D CA 1.401 55.407 54.000 0.011 0.000 0.833 79 D CB -0.171 40.628 40.800 -0.003 0.000 0.954 79 D HN 0.561 nan 8.370 nan 0.000 0.455 80 E N 0.195 120.417 120.200 0.036 0.000 2.106 80 E HA -0.076 4.274 4.350 -0.000 0.000 0.192 80 E C 2.087 178.718 176.600 0.052 0.000 0.984 80 E CA 0.803 57.226 56.400 0.039 0.000 0.806 80 E CB -0.001 29.721 29.700 0.036 0.000 0.750 80 E HN 0.189 nan 8.360 nan 0.000 0.458 81 A N 1.301 124.172 122.820 0.086 0.000 1.883 81 A HA -0.208 4.112 4.320 -0.000 0.000 0.217 81 A C 2.169 179.813 177.584 0.100 0.000 1.186 81 A CA 1.247 53.349 52.037 0.110 0.000 0.624 81 A CB -0.675 18.479 19.000 0.255 0.000 0.822 81 A HN 0.157 nan 8.150 nan 0.000 0.444 82 I N -0.282 120.373 120.570 0.141 0.000 2.163 82 I HA -0.299 3.871 4.170 -0.000 0.000 0.243 82 I C 2.967 179.119 176.117 0.057 0.000 1.085 82 I CA 1.175 62.544 61.300 0.115 0.000 1.347 82 I CB -0.454 37.626 38.000 0.134 0.000 1.044 82 I HN 0.373 nan 8.210 nan 0.000 0.408 83 A N 0.766 123.614 122.820 0.046 0.000 1.972 83 A HA -0.117 4.202 4.320 -0.000 0.000 0.219 83 A C 2.477 180.070 177.584 0.014 0.000 1.169 83 A CA 1.696 53.748 52.037 0.026 0.000 0.635 83 A CB -0.686 18.327 19.000 0.023 0.000 0.810 83 A HN 0.450 nan 8.150 nan 0.000 0.446 84 A N -1.457 121.371 122.820 0.012 0.000 2.121 84 A HA -0.067 4.253 4.320 -0.000 0.000 0.218 84 A C 2.064 179.638 177.584 -0.017 0.000 1.154 84 A CA 1.382 53.416 52.037 -0.006 0.000 0.679 84 A CB -1.014 17.978 19.000 -0.014 0.000 0.795 84 A HN 0.589 nan 8.150 nan 0.000 0.458 85 C N -1.838 117.456 119.300 -0.010 0.000 2.464 85 C HA 0.406 4.866 4.460 -0.000 0.000 0.278 85 C C 1.986 176.965 174.990 -0.019 0.000 1.375 85 C CA 0.429 59.434 59.018 -0.022 0.000 1.761 85 C CB -1.412 26.319 27.740 -0.016 0.000 1.944 85 C HN 1.039 nan 8.230 nan 0.000 0.509 86 G N 0.576 109.371 108.800 -0.008 0.000 2.525 86 G HA2 -0.206 3.753 3.960 -0.000 0.000 0.248 86 G HA3 -0.206 3.753 3.960 -0.000 0.000 0.248 86 G C -1.056 173.841 174.900 -0.005 0.000 1.238 86 G CA 0.187 45.282 45.100 -0.008 0.000 0.926 86 G HN 0.392 nan 8.290 nan 0.000 0.574 87 D N 1.129 121.524 120.400 -0.008 0.000 2.493 87 D HA 0.501 5.141 4.640 -0.000 0.000 0.235 87 D C 0.378 176.671 176.300 -0.013 0.000 1.117 87 D CA 0.592 54.588 54.000 -0.007 0.000 0.930 87 D CB 1.173 41.970 40.800 -0.006 0.000 1.010 87 D HN 1.035 nan 8.370 nan 0.000 0.514 88 V N 0.275 120.181 119.914 -0.014 0.000 2.914 88 V HA 0.625 4.745 4.120 -0.000 0.000 0.314 88 V C -1.785 174.300 176.094 -0.014 0.000 1.084 88 V CA -1.626 60.661 62.300 -0.021 0.000 0.963 88 V CB 1.856 33.659 31.823 -0.034 0.000 1.025 88 V HN 0.050 nan 8.190 nan 0.000 0.432 89 P HA 0.095 nan 4.420 nan 0.000 0.219 89 P C 0.118 177.415 177.300 -0.004 0.000 1.150 89 P CA 1.030 64.125 63.100 -0.009 0.000 0.814 89 P CB 0.357 32.049 31.700 -0.014 0.000 0.787 90 E N -0.529 119.659 120.200 -0.019 0.000 2.304 90 E HA 0.426 4.776 4.350 -0.000 0.000 0.277 90 E C -1.294 175.279 176.600 -0.046 0.000 0.898 90 E CA -0.614 55.776 56.400 -0.016 0.000 0.764 90 E CB 1.539 31.232 29.700 -0.011 0.000 1.216 90 E HN -0.115 nan 8.360 nan 0.000 0.419 91 I N 4.313 124.862 120.570 -0.036 0.000 2.354 91 I HA 0.327 4.497 4.170 -0.000 0.000 0.292 91 I C -0.217 175.840 176.117 -0.100 0.000 0.989 91 I CA -0.845 60.410 61.300 -0.074 0.000 1.188 91 I CB 1.325 39.292 38.000 -0.055 0.000 1.342 91 I HN 0.393 nan 8.210 nan 0.000 0.457 92 M N 6.435 125.946 119.600 -0.149 0.000 2.238 92 M HA 0.407 4.887 4.480 -0.000 0.000 0.350 92 M C -0.634 175.567 176.300 -0.165 0.000 1.138 92 M CA -0.771 54.433 55.300 -0.159 0.000 1.040 92 M CB 1.597 34.050 32.600 -0.246 0.000 1.639 92 M HN 0.158 nan 8.290 nan 0.000 0.451 93 V N 5.541 125.385 119.914 -0.116 0.000 2.347 93 V HA 0.338 4.458 4.120 -0.000 0.000 0.280 93 V C 0.975 177.114 176.094 0.075 0.000 1.021 93 V CA -0.378 61.827 62.300 -0.157 0.000 0.847 93 V CB 1.254 32.938 31.823 -0.232 0.000 0.990 93 V HN 0.886 nan 8.190 nan 0.000 0.444 94 I N 2.122 122.713 120.570 0.035 0.000 3.904 94 I HA 0.761 4.931 4.170 -0.000 0.000 0.333 94 I C 0.715 176.844 176.117 0.020 0.000 1.361 94 I CA 0.215 61.625 61.300 0.184 0.000 1.116 94 I CB 0.032 38.199 38.000 0.279 0.000 1.028 94 I HN 0.741 nan 8.210 nan 0.000 0.398 95 G N 0.330 108.874 108.800 -0.427 0.000 2.462 95 G HA2 0.158 4.118 3.960 -0.000 0.000 0.685 95 G HA3 0.158 4.118 3.960 -0.000 0.000 0.685 95 G C -0.205 174.480 174.900 -0.358 0.000 1.295 95 G CA -0.610 43.987 45.100 -0.839 0.000 0.941 95 G HN 0.577 nan 8.290 nan 0.000 0.554 96 G N -0.975 107.679 108.800 -0.244 0.000 2.574 96 G HA2 0.630 4.589 3.960 -0.000 0.000 0.248 96 G HA3 0.630 4.589 3.960 -0.000 0.000 0.248 96 G C 1.659 176.425 174.900 -0.224 0.000 1.422 96 G CA 0.940 45.912 45.100 -0.214 0.000 1.051 96 G HN 1.962 nan 8.290 nan 0.000 0.560 97 G N -0.097 108.755 108.800 0.087 0.000 2.649 97 G HA2 -0.281 3.678 3.960 -0.000 0.000 0.220 97 G HA3 -0.281 3.678 3.960 -0.000 0.000 0.220 97 G C 1.907 176.887 174.900 0.133 0.000 1.189 97 G CA 1.170 46.395 45.100 0.209 0.000 0.777 97 G HN 0.382 nan 8.290 nan 0.000 0.602 98 R N -0.050 120.496 120.500 0.077 0.000 2.096 98 R HA -0.017 4.322 4.340 -0.000 0.000 0.235 98 R C 2.821 179.169 176.300 0.081 0.000 1.127 98 R CA 1.057 57.200 56.100 0.072 0.000 0.968 98 R CB -1.144 29.195 30.300 0.065 0.000 0.861 98 R HN 0.395 nan 8.270 nan 0.000 0.440 99 V N 0.211 120.152 119.914 0.044 0.000 2.358 99 V HA -0.237 3.883 4.120 -0.000 0.000 0.246 99 V C 2.010 178.237 176.094 0.221 0.000 1.047 99 V CA 1.472 63.841 62.300 0.116 0.000 1.035 99 V CB -0.664 31.156 31.823 -0.004 0.000 0.658 99 V HN 0.148 nan 8.190 nan 0.000 0.452 100 Y N 1.031 121.418 120.300 0.145 0.000 2.181 100 Y HA -0.167 4.383 4.550 -0.000 0.000 0.288 100 Y C 2.556 178.470 175.900 0.024 0.000 1.146 100 Y CA 1.194 59.335 58.100 0.068 0.000 1.164 100 Y CB -0.700 37.693 38.460 -0.112 0.000 0.982 100 Y HN 0.373 nan 8.280 nan 0.000 0.515 101 E N -0.171 120.128 120.200 0.165 0.000 2.085 101 E HA -0.267 4.083 4.350 -0.000 0.000 0.194 101 E C 2.048 178.695 176.600 0.078 0.000 0.994 101 E CA 1.530 57.978 56.400 0.080 0.000 0.801 101 E CB -0.271 29.464 29.700 0.060 0.000 0.743 101 E HN 0.614 nan 8.360 nan 0.000 0.453 102 Q N -0.542 119.303 119.800 0.074 0.000 2.167 102 Q HA -0.093 4.247 4.340 -0.000 0.000 0.202 102 Q C 1.595 177.516 176.000 -0.131 0.000 0.970 102 Q CA 1.033 56.800 55.803 -0.061 0.000 0.855 102 Q CB 0.035 28.683 28.738 -0.149 0.000 0.911 102 Q HN 0.279 nan 8.270 nan 0.000 0.438 103 F N -0.661 119.337 119.950 0.079 0.000 2.698 103 F HA 0.006 4.533 4.527 -0.000 0.000 0.295 103 F C 1.732 177.604 175.800 0.121 0.000 1.124 103 F CA -0.164 57.895 58.000 0.099 0.000 1.426 103 F CB 0.033 39.101 39.000 0.113 0.000 1.120 103 F HN 0.033 nan 8.300 nan 0.000 0.583 104 L N 1.943 123.326 121.223 0.267 0.000 1.997 104 L HA -0.170 4.170 4.340 -0.000 0.000 0.216 104 L C -0.687 176.330 176.870 0.245 0.000 1.074 104 L CA 2.418 57.395 54.840 0.228 0.000 0.763 104 L CB -1.801 40.334 42.059 0.127 0.000 0.890 104 L HN -0.071 nan 8.230 nan 0.000 0.434 105 P HA -0.190 nan 4.420 nan 0.000 0.217 105 P C 0.941 178.321 177.300 0.134 0.000 1.148 105 P CA 1.785 64.965 63.100 0.134 0.000 0.828 105 P CB -0.082 31.663 31.700 0.074 0.000 0.783 106 K N -1.503 118.992 120.400 0.158 0.000 2.367 106 K HA 0.308 4.628 4.320 -0.000 0.000 0.194 106 K C 0.833 177.555 176.600 0.203 0.000 1.027 106 K CA -0.162 56.220 56.287 0.158 0.000 1.075 106 K CB 0.266 32.868 32.500 0.170 0.000 0.845 106 K HN 0.030 nan 8.250 nan 0.000 0.529 107 A N 1.430 124.411 122.820 0.268 0.000 2.388 107 A HA 0.083 4.403 4.320 -0.000 0.000 0.257 107 A C 0.666 178.447 177.584 0.328 0.000 1.095 107 A CA -0.220 52.005 52.037 0.313 0.000 0.791 107 A CB 0.510 19.735 19.000 0.374 0.000 1.029 107 A HN 0.057 nan 8.150 nan 0.000 0.489 108 Q N 0.216 120.180 119.800 0.274 0.000 2.350 108 Q HA 0.194 4.534 4.340 -0.000 0.000 0.225 108 Q C 0.143 176.351 176.000 0.347 0.000 0.878 108 Q CA 0.785 56.715 55.803 0.212 0.000 0.935 108 Q CB 0.550 29.357 28.738 0.115 0.000 1.099 108 Q HN 0.781 nan 8.270 nan 0.000 0.527 109 K N 0.021 120.644 120.400 0.371 0.000 2.546 109 K HA 0.534 4.854 4.320 -0.000 0.000 0.264 109 K C -1.660 175.008 176.600 0.112 0.000 0.937 109 K CA -0.407 56.031 56.287 0.251 0.000 0.833 109 K CB 1.464 34.006 32.500 0.071 0.000 1.378 109 K HN -0.078 nan 8.250 nan 0.000 0.432 110 L N 3.591 124.757 121.223 -0.095 0.000 2.386 110 L HA 0.498 4.838 4.340 -0.000 0.000 0.271 110 L C -1.389 175.378 176.870 -0.173 0.000 0.993 110 L CA -1.044 53.687 54.840 -0.182 0.000 0.819 110 L CB 1.570 43.310 42.059 -0.531 0.000 1.294 110 L HN 0.624 nan 8.230 nan 0.000 0.414 111 Y N 3.769 124.045 120.300 -0.040 0.000 2.388 111 Y HA 0.556 5.106 4.550 -0.000 0.000 0.328 111 Y C -0.202 175.736 175.900 0.065 0.000 0.963 111 Y CA -0.465 57.703 58.100 0.113 0.000 1.240 111 Y CB 1.213 39.725 38.460 0.087 0.000 1.118 111 Y HN 0.303 nan 8.280 nan 0.000 0.484 112 L N 2.894 124.190 121.223 0.121 0.000 2.342 112 L HA 0.683 5.023 4.340 -0.000 0.000 0.271 112 L C -0.271 176.516 176.870 -0.137 0.000 1.008 112 L CA -0.756 53.975 54.840 -0.182 0.000 0.818 112 L CB 2.270 44.032 42.059 -0.495 0.000 1.296 112 L HN 0.438 nan 8.230 nan 0.000 0.427 113 T N 0.835 115.255 114.554 -0.223 0.000 2.791 113 T HA 0.365 4.715 4.350 -0.000 0.000 0.288 113 T C -0.540 173.936 174.700 -0.374 0.000 0.999 113 T CA -0.539 61.446 62.100 -0.192 0.000 0.952 113 T CB 0.278 69.112 68.868 -0.057 0.000 0.938 113 T HN 0.313 nan 8.240 nan 0.000 0.444 114 H N 3.630 122.640 119.070 -0.100 0.000 2.594 114 H HA 0.412 4.968 4.556 -0.000 0.000 0.304 114 H C -0.101 175.152 175.328 -0.125 0.000 1.068 114 H CA -0.327 55.667 56.048 -0.090 0.000 1.308 114 H CB 0.929 30.667 29.762 -0.040 0.000 1.409 114 H HN 0.484 nan 8.280 nan 0.000 0.460 115 I N 2.296 122.810 120.570 -0.092 0.000 2.377 115 I HA -0.007 4.162 4.170 -0.000 0.000 0.293 115 I C 0.592 176.686 176.117 -0.037 0.000 0.987 115 I CA -0.682 60.511 61.300 -0.178 0.000 1.185 115 I CB 1.493 39.130 38.000 -0.604 0.000 1.341 115 I HN 0.428 nan 8.210 nan 0.000 0.455 116 D N 6.269 126.695 120.400 0.043 0.000 2.608 116 D HA 0.384 5.024 4.640 -0.000 0.000 0.224 116 D C -0.537 175.875 176.300 0.186 0.000 1.123 116 D CA 0.130 54.199 54.000 0.116 0.000 1.030 116 D CB 0.115 40.999 40.800 0.140 0.000 1.093 116 D HN 0.580 nan 8.370 nan 0.000 0.497 117 A N 2.896 125.797 122.820 0.135 0.000 2.359 117 A HA 0.440 4.760 4.320 -0.000 0.000 0.303 117 A C -0.247 177.431 177.584 0.157 0.000 1.066 117 A CA -0.779 51.367 52.037 0.182 0.000 0.730 117 A CB 1.281 20.332 19.000 0.086 0.000 1.211 117 A HN 0.290 nan 8.150 nan 0.000 0.439 118 E N 1.659 121.949 120.200 0.150 0.000 2.046 118 E HA 0.459 4.809 4.350 -0.000 0.000 0.279 118 E C -0.697 175.962 176.600 0.099 0.000 0.989 118 E CA -0.213 56.255 56.400 0.112 0.000 0.798 118 E CB 1.421 31.177 29.700 0.094 0.000 1.086 118 E HN 0.676 nan 8.360 nan 0.000 0.399 119 V N 0.219 120.184 119.914 0.086 0.000 3.078 119 V HA 0.439 4.559 4.120 -0.000 0.000 0.311 119 V C -0.296 175.826 176.094 0.047 0.000 1.138 119 V CA -1.150 61.182 62.300 0.052 0.000 1.007 119 V CB 2.118 33.955 31.823 0.023 0.000 1.045 119 V HN 0.500 nan 8.190 nan 0.000 0.432 120 E N 1.324 121.543 120.200 0.031 0.000 2.180 120 E HA 0.534 4.884 4.350 -0.000 0.000 0.283 120 E C 0.200 176.812 176.600 0.019 0.000 1.061 120 E CA 0.062 56.488 56.400 0.044 0.000 0.861 120 E CB 1.139 30.860 29.700 0.036 0.000 1.056 120 E HN 1.107 nan 8.360 nan 0.000 0.407 121 G N 2.880 111.697 108.800 0.028 0.000 2.462 121 G HA2 0.025 3.985 3.960 -0.000 0.000 0.319 121 G HA3 0.025 3.985 3.960 -0.000 0.000 0.319 121 G C 0.252 175.160 174.900 0.013 0.000 1.171 121 G CA -0.348 44.707 45.100 -0.074 0.000 0.920 121 G HN 0.583 nan 8.290 nan 0.000 0.499 122 D N -1.181 119.197 120.400 -0.037 0.000 2.290 122 D HA 0.048 4.688 4.640 -0.000 0.000 0.224 122 D C 1.484 177.834 176.300 0.085 0.000 0.967 122 D CA 1.340 55.357 54.000 0.028 0.000 0.893 122 D CB 0.277 41.072 40.800 -0.009 0.000 1.037 122 D HN 0.503 nan 8.370 nan 0.000 0.477 123 T N -2.000 112.554 114.554 -0.001 0.000 2.908 123 T HA 0.565 4.915 4.350 -0.000 0.000 0.290 123 T C -0.465 174.176 174.700 -0.097 0.000 1.034 123 T CA -0.903 61.259 62.100 0.103 0.000 1.010 123 T CB 1.927 70.853 68.868 0.096 0.000 1.068 123 T HN 0.098 nan 8.240 nan 0.000 0.481 124 H N 0.025 119.186 119.070 0.151 0.000 2.821 124 H HA 0.412 4.968 4.556 -0.000 0.000 0.373 124 H C -1.275 174.201 175.328 0.246 0.000 1.165 124 H CA -0.708 55.456 56.048 0.192 0.000 1.154 124 H CB 2.046 31.895 29.762 0.145 0.000 1.765 124 H HN 0.599 nan 8.280 nan 0.000 0.549 125 F N 4.068 124.148 119.950 0.216 0.000 2.429 125 F HA 0.172 4.699 4.527 -0.000 0.000 0.348 125 F C -1.869 174.038 175.800 0.179 0.000 1.109 125 F CA -1.779 56.300 58.000 0.132 0.000 1.232 125 F CB 0.653 39.662 39.000 0.016 0.000 1.157 125 F HN 0.288 nan 8.300 nan 0.000 0.564 126 P HA -0.050 nan 4.420 nan 0.000 0.267 126 P C -0.955 176.403 177.300 0.097 0.000 1.200 126 P CA -0.079 62.962 63.100 -0.099 0.000 0.772 126 P CB 0.488 32.077 31.700 -0.185 0.000 0.855 127 D N 1.597 122.072 120.400 0.125 0.000 2.417 127 D HA 0.067 4.707 4.640 -0.000 0.000 0.250 127 D C -0.481 175.952 176.300 0.221 0.000 1.166 127 D CA 0.337 54.425 54.000 0.148 0.000 0.881 127 D CB -0.153 40.691 40.800 0.073 0.000 1.164 127 D HN 0.212 nan 8.370 nan 0.000 0.467 128 Y N -0.216 120.169 120.300 0.140 0.000 2.487 128 Y HA 0.519 5.069 4.550 -0.000 0.000 0.337 128 Y C -0.044 175.985 175.900 0.214 0.000 1.076 128 Y CA -1.475 56.734 58.100 0.183 0.000 1.115 128 Y CB 0.618 39.122 38.460 0.073 0.000 1.235 128 Y HN 0.082 nan 8.280 nan 0.000 0.468 129 E N 3.935 124.379 120.200 0.406 0.000 2.089 129 E HA 0.249 4.599 4.350 -0.000 0.000 0.284 129 E C -2.077 174.771 176.600 0.412 0.000 1.023 129 E CA -2.169 54.393 56.400 0.271 0.000 0.819 129 E CB 1.003 30.836 29.700 0.222 0.000 1.076 129 E HN 0.698 nan 8.360 nan 0.000 0.396 130 P HA -0.058 nan 4.420 nan 0.000 0.228 130 P C 0.844 178.285 177.300 0.235 0.000 1.151 130 P CA 1.506 64.755 63.100 0.248 0.000 0.770 130 P CB 0.050 31.792 31.700 0.070 0.000 0.786 131 D N 0.127 120.632 120.400 0.175 0.000 2.305 131 D HA -0.087 4.553 4.640 -0.000 0.000 0.206 131 D C 1.368 177.719 176.300 0.084 0.000 0.974 131 D CA 0.525 54.589 54.000 0.107 0.000 0.871 131 D CB -0.608 40.232 40.800 0.066 0.000 0.947 131 D HN 0.066 nan 8.370 nan 0.000 0.516 132 D N -1.440 119.024 120.400 0.107 0.000 2.348 132 D HA 0.145 4.785 4.640 -0.000 0.000 0.211 132 D C -0.340 175.771 176.300 -0.314 0.000 0.998 132 D CA 0.107 54.037 54.000 -0.117 0.000 0.873 132 D CB 0.128 40.814 40.800 -0.189 0.000 0.925 132 D HN 0.657 nan 8.370 nan 0.000 0.524 133 W N 0.876 122.249 121.300 0.121 0.000 2.761 133 W HA 0.377 5.036 4.660 -0.000 0.000 0.340 133 W C 0.029 176.605 176.519 0.095 0.000 1.072 133 W CA -0.982 56.433 57.345 0.117 0.000 1.215 133 W CB 1.467 31.034 29.460 0.178 0.000 1.420 133 W HN -0.370 nan 8.180 nan 0.000 0.519 134 E N 1.541 121.925 120.200 0.306 0.000 2.158 134 E HA 0.346 4.696 4.350 -0.000 0.000 0.271 134 E C -0.692 176.029 176.600 0.202 0.000 0.911 134 E CA -0.485 56.033 56.400 0.197 0.000 0.767 134 E CB 1.499 31.271 29.700 0.120 0.000 1.120 134 E HN 0.250 nan 8.360 nan 0.000 0.405 135 S N 3.329 119.131 115.700 0.169 0.000 2.481 135 S HA 0.109 4.579 4.470 -0.000 0.000 0.276 135 S C 0.654 175.334 174.600 0.132 0.000 1.247 135 S CA -0.424 57.866 58.200 0.150 0.000 1.053 135 S CB 0.634 63.908 63.200 0.122 0.000 0.925 135 S HN 0.513 nan 8.310 nan 0.000 0.491 136 V N 3.455 123.462 119.914 0.155 0.000 3.528 136 V HA 0.599 4.718 4.120 -0.000 0.000 0.294 136 V C -0.249 176.003 176.094 0.263 0.000 1.404 136 V CA -0.316 62.081 62.300 0.161 0.000 1.065 136 V CB -0.975 30.925 31.823 0.130 0.000 0.904 136 V HN 0.726 nan 8.190 nan 0.000 0.435 137 F N 1.090 121.089 119.950 0.082 0.000 2.669 137 F HA 0.687 5.214 4.527 -0.000 0.000 0.315 137 F C -0.952 174.916 175.800 0.112 0.000 1.109 137 F CA 0.153 58.214 58.000 0.103 0.000 1.028 137 F CB 1.477 40.560 39.000 0.140 0.000 1.287 137 F HN 0.136 nan 8.300 nan 0.000 0.452 138 S N 4.340 119.622 115.700 -0.696 0.000 2.541 138 S HA 0.735 5.205 4.470 -0.000 0.000 0.271 138 S C -1.662 172.515 174.600 -0.705 0.000 1.133 138 S CA -0.642 57.267 58.200 -0.484 0.000 0.876 138 S CB 2.213 65.309 63.200 -0.172 0.000 1.105 138 S HN 0.903 nan 8.310 nan 0.000 0.470 139 E N 1.687 121.634 120.200 -0.422 0.000 2.313 139 E HA 0.404 4.754 4.350 -0.000 0.000 0.280 139 E C -1.957 174.442 176.600 -0.335 0.000 0.898 139 E CA -0.573 55.622 56.400 -0.342 0.000 0.803 139 E CB 1.291 30.901 29.700 -0.149 0.000 1.286 139 E HN 0.611 nan 8.360 nan 0.000 0.401 140 F N 4.637 124.278 119.950 -0.516 0.000 2.385 140 F HA 0.466 4.993 4.527 -0.000 0.000 0.336 140 F C -0.647 174.652 175.800 -0.835 0.000 1.100 140 F CA -0.007 57.663 58.000 -0.550 0.000 1.116 140 F CB 0.768 39.548 39.000 -0.367 0.000 1.166 140 F HN 0.456 nan 8.300 nan 0.000 0.511 141 H N 3.584 121.622 119.070 -1.720 0.000 2.894 141 H HA 0.242 4.798 4.556 -0.000 0.000 0.367 141 H C -1.081 173.353 175.328 -1.489 0.000 1.144 141 H CA -0.875 54.371 56.048 -1.338 0.000 1.180 141 H CB 1.936 30.841 29.762 -1.429 0.000 1.758 141 H HN 0.531 nan 8.280 nan 0.000 0.541 142 D N 0.562 120.596 120.400 -0.611 0.000 2.387 142 D HA 0.363 5.003 4.640 -0.000 0.000 0.251 142 D C 0.420 176.602 176.300 -0.198 0.000 1.141 142 D CA -0.426 53.377 54.000 -0.327 0.000 0.987 142 D CB 1.282 42.035 40.800 -0.077 0.000 1.116 142 D HN 0.629 nan 8.370 nan 0.000 0.491 143 A N 0.855 123.630 122.820 -0.075 0.000 2.448 143 A HA 0.382 4.702 4.320 -0.000 0.000 0.239 143 A C 0.080 177.668 177.584 0.007 0.000 1.080 143 A CA 0.126 52.169 52.037 0.010 0.000 0.779 143 A CB 0.143 19.136 19.000 -0.012 0.000 1.026 143 A HN 0.665 nan 8.150 nan 0.000 0.499 144 D N -1.600 118.817 120.400 0.028 0.000 2.921 144 D HA 0.494 5.134 4.640 -0.000 0.000 0.329 144 D C 0.629 176.941 176.300 0.021 0.000 1.293 144 D CA 0.081 54.094 54.000 0.022 0.000 0.964 144 D CB 0.458 41.275 40.800 0.028 0.000 1.435 144 D HN 0.553 nan 8.370 nan 0.000 0.548 145 A N -0.867 121.965 122.820 0.019 0.000 2.032 145 A HA -0.200 4.120 4.320 -0.000 0.000 0.221 145 A C 1.719 179.315 177.584 0.020 0.000 1.165 145 A CA 1.856 53.903 52.037 0.017 0.000 0.645 145 A CB -0.691 18.319 19.000 0.016 0.000 0.807 145 A HN 0.517 nan 8.150 nan 0.000 0.453 146 Q N -1.239 118.576 119.800 0.025 0.000 2.280 146 Q HA 0.144 4.484 4.340 -0.000 0.000 0.228 146 Q C -0.578 175.439 176.000 0.028 0.000 0.857 146 Q CA -0.140 55.678 55.803 0.025 0.000 0.939 146 Q CB 0.477 29.228 28.738 0.021 0.000 1.114 146 Q HN 0.541 nan 8.270 nan 0.000 0.514 147 N N 0.595 119.318 118.700 0.039 0.000 2.407 147 N HA 0.076 4.816 4.740 -0.000 0.000 0.277 147 N C 0.269 175.821 175.510 0.070 0.000 0.995 147 N CA 0.071 53.148 53.050 0.045 0.000 0.903 147 N CB 1.955 40.486 38.487 0.073 0.000 1.218 147 N HN 0.041 nan 8.380 nan 0.000 0.487 148 S N 0.967 116.732 115.700 0.109 0.000 2.453 148 S HA -0.023 4.447 4.470 -0.000 0.000 0.231 148 S C 0.292 174.838 174.600 -0.090 0.000 1.005 148 S CA 0.899 59.142 58.200 0.070 0.000 0.949 148 S CB -0.094 63.225 63.200 0.198 0.000 0.774 148 S HN 0.622 nan 8.310 nan 0.000 0.510 149 H N 0.576 119.673 119.070 0.046 0.000 2.985 149 H HA 0.627 5.183 4.556 -0.000 0.000 0.360 149 H C -0.381 174.979 175.328 0.053 0.000 1.221 149 H CA -0.301 55.771 56.048 0.040 0.000 1.121 149 H CB 1.658 31.428 29.762 0.013 0.000 1.854 149 H HN 0.247 nan 8.280 nan 0.000 0.551 150 S N 0.751 116.518 115.700 0.111 0.000 2.617 150 S HA 0.546 5.016 4.470 -0.000 0.000 0.269 150 S C -0.937 173.600 174.600 -0.105 0.000 1.292 150 S CA -0.432 57.686 58.200 -0.136 0.000 1.010 150 S CB 0.391 63.519 63.200 -0.120 0.000 0.944 150 S HN 0.630 nan 8.310 nan 0.000 0.536 151 Y N -1.897 118.100 120.300 -0.505 0.000 2.609 151 Y HA 0.742 5.292 4.550 -0.000 0.000 0.336 151 Y C -0.895 174.646 175.900 -0.599 0.000 1.129 151 Y CA -1.683 56.132 58.100 -0.475 0.000 1.040 151 Y CB 0.628 38.754 38.460 -0.556 0.000 1.310 151 Y HN 0.903 nan 8.280 nan 0.000 0.460 152 C N 3.079 122.199 119.300 -0.300 0.000 2.481 152 C HA 0.780 5.240 4.460 -0.000 0.000 0.324 152 C C -1.300 173.552 174.990 -0.230 0.000 1.170 152 C CA -0.789 58.058 59.018 -0.285 0.000 1.361 152 C CB -0.543 27.238 27.740 0.069 0.000 1.977 152 C HN 0.647 nan 8.230 nan 0.000 0.459 153 F N 3.637 123.486 119.950 -0.168 0.000 2.384 153 F HA 0.621 5.148 4.527 -0.000 0.000 0.338 153 F C 0.520 176.268 175.800 -0.087 0.000 1.103 153 F CA -0.006 57.759 58.000 -0.391 0.000 1.157 153 F CB 0.818 39.347 39.000 -0.785 0.000 1.167 153 F HN 0.649 nan 8.300 nan 0.000 0.529 154 E N 2.721 123.073 120.200 0.255 0.000 2.343 154 E HA 0.585 4.935 4.350 -0.000 0.000 0.278 154 E C -1.763 175.038 176.600 0.335 0.000 0.910 154 E CA -0.546 56.033 56.400 0.298 0.000 0.757 154 E CB 1.918 31.780 29.700 0.270 0.000 1.218 154 E HN 0.558 nan 8.360 nan 0.000 0.435 155 I N 4.460 125.229 120.570 0.332 0.000 2.465 155 I HA 0.377 4.547 4.170 -0.000 0.000 0.291 155 I C -0.977 175.184 176.117 0.074 0.000 1.014 155 I CA -0.821 60.542 61.300 0.105 0.000 1.093 155 I CB 1.354 39.372 38.000 0.031 0.000 1.267 155 I HN 0.381 nan 8.210 nan 0.000 0.431 156 L N 6.138 127.363 121.223 0.003 0.000 2.362 156 L HA 0.540 4.880 4.340 -0.000 0.000 0.271 156 L C -0.492 176.526 176.870 0.248 0.000 1.002 156 L CA -0.437 54.487 54.840 0.140 0.000 0.818 156 L CB 1.893 44.016 42.059 0.106 0.000 1.298 156 L HN 0.495 nan 8.230 nan 0.000 0.420 157 E N 1.485 121.882 120.200 0.328 0.000 2.238 157 E HA 0.431 4.781 4.350 -0.000 0.000 0.267 157 E C -0.978 175.762 176.600 0.233 0.000 0.887 157 E CA -1.065 55.500 56.400 0.276 0.000 0.769 157 E CB 2.488 32.258 29.700 0.117 0.000 1.187 157 E HN 0.349 nan 8.360 nan 0.000 0.416 158 R N 2.578 123.049 120.500 -0.047 0.000 2.489 158 R HA 0.118 4.458 4.340 -0.000 0.000 0.287 158 R C 0.128 176.242 176.300 -0.309 0.000 1.053 158 R CA 0.120 55.832 56.100 -0.647 0.000 1.036 158 R CB 0.493 30.339 30.300 -0.757 0.000 0.966 158 R HN 0.459 nan 8.270 nan 0.000 0.432 159 R N 0.000 120.310 120.500 -0.316 0.000 2.786 159 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 159 R CA 0.000 56.008 56.100 -0.153 0.000 0.921 159 R CB 0.000 30.239 30.300 -0.101 0.000 0.687 159 R HN 0.000 nan 8.270 nan 0.000 0.535