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 1dlp_1_F DATA FIRST_RESID 1 DATA SEQUENCE NNILFGLSHE GSHPQTLHAA QSLELSSFRF TMQSDcNLVL FDSDVRVWAS DATA SEQUENCE NTAGATGcRA VLQSDGLLVI LTAQNTIRWS SGTKGSIGNY VLVLQPDRTV DATA SEQUENCE TIYGPGLWDS GXXXXXXXXX XXXGNSILYS TXXXXNHPQT LHATQSLQLS DATA SEQUENCE PYRLSMETDc NLVLFDRDDR VWSTNTXXXG TGcRAVLQPN GRMDVLTNQN DATA SEQUENCE IAVWTSGNSR SAGRYVFVLQ PDRNLAIYGG ALWTT 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 N HA 0.000 nan 4.740 nan 0.000 0.220 1 N C 0.000 175.555 175.510 0.075 0.000 1.280 1 N CA 0.000 53.094 53.050 0.074 0.000 0.885 1 N CB 0.000 38.535 38.487 0.080 0.000 1.341 2 N N -0.070 118.668 118.700 0.065 0.000 2.286 2 N HA 0.192 4.932 4.740 -0.000 0.000 0.245 2 N C -1.242 174.265 175.510 -0.004 0.000 1.363 2 N CA -0.078 53.006 53.050 0.057 0.000 0.822 2 N CB 0.418 38.946 38.487 0.068 0.000 1.345 2 N HN 0.500 nan 8.380 nan 0.000 0.494 3 I N 0.488 121.004 120.570 -0.091 0.000 2.441 3 I HA 0.437 4.607 4.170 -0.000 0.000 0.295 3 I C -0.860 175.063 176.117 -0.322 0.000 0.994 3 I CA -1.182 59.980 61.300 -0.231 0.000 1.144 3 I CB 2.038 39.756 38.000 -0.469 0.000 1.314 3 I HN -0.078 nan 8.210 nan 0.000 0.445 4 L N 6.354 127.410 121.223 -0.279 0.000 2.296 4 L HA 0.540 4.880 4.340 -0.000 0.000 0.286 4 L C -0.940 175.764 176.870 -0.276 0.000 1.023 4 L CA -0.230 54.487 54.840 -0.205 0.000 0.812 4 L CB 0.908 42.948 42.059 -0.032 0.000 1.223 4 L HN 0.241 nan 8.230 nan 0.000 0.421 5 F N 2.847 122.802 119.950 0.008 0.000 2.394 5 F HA 0.561 5.088 4.527 0.000 0.000 0.340 5 F C 1.446 177.243 175.800 -0.005 0.000 1.105 5 F CA -0.344 57.644 58.000 -0.020 0.000 1.124 5 F CB 0.822 39.797 39.000 -0.041 0.000 1.145 5 F HN 0.654 nan 8.300 nan 0.000 0.505 6 G N 2.808 111.703 108.800 0.158 0.000 2.474 6 G HA2 0.029 3.989 3.960 -0.000 0.000 0.233 6 G HA3 0.029 3.989 3.960 -0.000 0.000 0.233 6 G C 1.008 175.955 174.900 0.079 0.000 1.278 6 G CA -0.517 44.645 45.100 0.104 0.000 0.861 6 G HN 0.891 nan 8.290 nan 0.000 0.567 7 L N 1.307 122.553 121.223 0.038 0.000 2.302 7 L HA -0.193 4.147 4.340 -0.000 0.000 0.218 7 L C 2.145 179.020 176.870 0.009 0.000 1.100 7 L CA 1.345 56.204 54.840 0.031 0.000 0.774 7 L CB -0.706 41.362 42.059 0.015 0.000 0.896 7 L HN 0.579 nan 8.230 nan 0.000 0.439 8 S N 0.063 115.721 115.700 -0.070 0.000 3.007 8 S HA -0.074 4.396 4.470 -0.000 0.000 0.312 8 S C 0.861 175.440 174.600 -0.036 0.000 1.068 8 S CA -0.329 57.762 58.200 -0.181 0.000 1.597 8 S CB -0.763 62.331 63.200 -0.177 0.000 1.495 8 S HN 0.310 nan 8.310 nan 0.000 0.612 9 H N 1.084 120.150 119.070 -0.006 0.000 2.501 9 H HA -0.149 4.407 4.556 -0.000 0.000 0.306 9 H C 1.202 176.518 175.328 -0.020 0.000 1.091 9 H CA 0.990 57.037 56.048 -0.001 0.000 1.174 9 H CB -0.288 29.477 29.762 0.005 0.000 1.323 9 H HN 0.669 nan 8.280 nan 0.000 0.605 10 E N -1.164 119.072 120.200 0.059 0.000 2.571 10 E HA 0.138 4.488 4.350 -0.000 0.000 0.222 10 E C 1.342 177.909 176.600 -0.055 0.000 0.904 10 E CA 0.603 57.008 56.400 0.008 0.000 1.157 10 E CB 1.072 30.762 29.700 -0.016 0.000 1.158 10 E HN 0.593 nan 8.360 nan 0.000 0.540 11 G N 1.084 109.807 108.800 -0.129 0.000 2.321 11 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.174 11 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.174 11 G C -0.069 174.680 174.900 -0.251 0.000 1.008 11 G CA 0.079 45.139 45.100 -0.068 0.000 0.739 11 G HN 0.077 nan 8.290 nan 0.000 0.502 12 S N 2.338 117.729 115.700 -0.514 0.000 2.474 12 S HA 0.605 5.075 4.470 -0.000 0.000 0.320 12 S C -0.131 174.083 174.600 -0.642 0.000 1.067 12 S CA -0.785 56.987 58.200 -0.713 0.000 1.127 12 S CB 0.873 63.230 63.200 -1.405 0.000 0.971 12 S HN 0.358 nan 8.310 nan 0.000 0.472 13 H N 2.125 121.270 119.070 0.125 0.000 2.544 13 H HA 0.306 4.862 4.556 -0.000 0.000 0.365 13 H C -2.270 173.316 175.328 0.430 0.000 1.268 13 H CA -1.357 54.833 56.048 0.237 0.000 1.400 13 H CB -0.228 29.621 29.762 0.145 0.000 1.538 13 H HN 0.275 nan 8.280 nan 0.000 0.597 14 P HA -0.207 nan 4.420 nan 0.000 0.257 14 P C 0.268 177.754 177.300 0.309 0.000 1.092 14 P CA 0.991 64.289 63.100 0.330 0.000 0.756 14 P CB 0.307 32.116 31.700 0.182 0.000 0.669 15 Q N 0.786 120.773 119.800 0.312 0.000 2.214 15 Q HA 0.110 4.450 4.340 -0.000 0.000 0.229 15 Q C -0.337 175.727 176.000 0.108 0.000 0.835 15 Q CA 0.458 56.376 55.803 0.192 0.000 0.953 15 Q CB 0.757 29.612 28.738 0.195 0.000 1.131 15 Q HN 0.566 nan 8.270 nan 0.000 0.501 16 T N -0.837 113.772 114.554 0.091 0.000 2.923 16 T HA 0.447 4.797 4.350 -0.000 0.000 0.311 16 T C -0.894 173.780 174.700 -0.043 0.000 1.183 16 T CA -0.673 61.409 62.100 -0.030 0.000 1.020 16 T CB 1.542 70.269 68.868 -0.235 0.000 1.165 16 T HN 0.024 nan 8.240 nan 0.000 0.482 17 L N 3.004 124.182 121.223 -0.076 0.000 2.272 17 L HA 0.449 4.789 4.340 -0.000 0.000 0.289 17 L C 0.709 177.512 176.870 -0.112 0.000 1.032 17 L CA -0.902 53.918 54.840 -0.034 0.000 0.810 17 L CB 0.857 42.898 42.059 -0.030 0.000 1.205 17 L HN 0.714 nan 8.230 nan 0.000 0.422 18 H N 1.830 120.899 119.070 -0.002 0.000 3.128 18 H HA 0.359 4.915 4.556 -0.000 0.000 0.154 18 H C 0.530 175.841 175.328 -0.030 0.000 1.515 18 H CA 0.486 56.527 56.048 -0.011 0.000 1.628 18 H CB 0.944 30.705 29.762 -0.001 0.000 1.253 18 H HN 0.643 nan 8.280 nan 0.000 0.829 19 A N -0.656 122.245 122.820 0.136 0.000 2.140 19 A HA 0.366 4.686 4.320 -0.000 0.000 0.199 19 A C 1.441 179.036 177.584 0.019 0.000 1.416 19 A CA 0.631 52.694 52.037 0.045 0.000 1.018 19 A CB -0.008 19.010 19.000 0.030 0.000 1.117 19 A HN 0.494 nan 8.150 nan 0.000 0.480 20 A N -0.311 122.520 122.820 0.018 0.000 2.415 20 A HA 0.409 4.729 4.320 -0.000 0.000 0.248 20 A C 0.648 178.239 177.584 0.013 0.000 1.299 20 A CA 0.049 52.090 52.037 0.007 0.000 0.899 20 A CB -0.288 18.711 19.000 -0.002 0.000 0.997 20 A HN 0.532 nan 8.150 nan 0.000 0.506 21 Q N 0.523 120.336 119.800 0.023 0.000 2.226 21 Q HA 0.618 4.958 4.340 -0.000 0.000 0.256 21 Q C -0.392 175.607 176.000 -0.001 0.000 0.962 21 Q CA 0.064 55.888 55.803 0.036 0.000 0.887 21 Q CB 1.206 29.999 28.738 0.092 0.000 1.282 21 Q HN 0.566 nan 8.270 nan 0.000 0.449 22 S N 1.409 117.121 115.700 0.021 0.000 2.688 22 S HA 0.369 4.839 4.470 -0.000 0.000 0.269 22 S C -1.620 173.028 174.600 0.080 0.000 1.060 22 S CA -1.022 57.182 58.200 0.007 0.000 0.844 22 S CB 0.243 63.456 63.200 0.021 0.000 1.095 22 S HN 0.562 nan 8.310 nan 0.000 0.466 23 L N 1.106 122.410 121.223 0.136 0.000 2.334 23 L HA 0.761 5.101 4.340 -0.000 0.000 0.275 23 L C -0.068 176.928 176.870 0.209 0.000 1.036 23 L CA -0.265 54.693 54.840 0.197 0.000 0.807 23 L CB 1.589 43.862 42.059 0.355 0.000 1.231 23 L HN 0.991 nan 8.230 nan 0.000 0.438 24 E N 2.767 123.067 120.200 0.168 0.000 2.354 24 E HA 0.233 4.583 4.350 -0.000 0.000 0.283 24 E C -1.989 174.704 176.600 0.154 0.000 0.938 24 E CA -0.713 55.794 56.400 0.179 0.000 0.777 24 E CB 2.374 32.155 29.700 0.134 0.000 1.222 24 E HN 0.237 nan 8.360 nan 0.000 0.423 25 L N 4.162 125.497 121.223 0.186 0.000 2.335 25 L HA 0.287 4.627 4.340 -0.000 0.000 0.268 25 L C -0.622 176.294 176.870 0.075 0.000 1.037 25 L CA -0.322 54.613 54.840 0.159 0.000 0.895 25 L CB 0.322 42.546 42.059 0.274 0.000 1.266 25 L HN 0.633 nan 8.230 nan 0.000 0.439 26 S N 2.633 118.339 115.700 0.010 0.000 4.212 26 S HA -0.072 4.398 4.470 -0.000 0.000 0.377 26 S C 1.151 175.608 174.600 -0.239 0.000 0.564 26 S CA 0.799 58.956 58.200 -0.071 0.000 1.469 26 S CB -0.537 62.624 63.200 -0.065 0.000 1.665 26 S HN 0.833 nan 8.310 nan 0.000 0.397 27 S N 0.222 115.782 115.700 -0.234 0.000 1.225 27 S HA -0.165 4.305 4.470 -0.000 0.000 0.253 27 S C 0.411 175.070 174.600 0.098 0.000 0.574 27 S CA 0.362 58.439 58.200 -0.205 0.000 0.983 27 S CB -1.544 61.270 63.200 -0.643 0.000 0.918 27 S HN 0.698 nan 8.310 nan 0.000 0.490 28 F N 3.537 123.539 119.950 0.086 0.000 2.629 28 F HA 0.372 4.899 4.527 0.000 0.000 0.369 28 F C 1.009 176.901 175.800 0.153 0.000 1.125 28 F CA 0.443 58.513 58.000 0.117 0.000 1.330 28 F CB 0.248 39.292 39.000 0.073 0.000 1.071 28 F HN 0.210 nan 8.300 nan 0.000 0.595 29 R N 3.378 124.127 120.500 0.415 0.000 2.764 29 R HA 0.289 4.629 4.340 -0.000 0.000 0.250 29 R C -2.482 174.109 176.300 0.485 0.000 1.122 29 R CA -0.687 55.638 56.100 0.375 0.000 1.022 29 R CB 1.498 31.971 30.300 0.288 0.000 1.266 29 R HN 0.613 nan 8.270 nan 0.000 0.454 30 F N 2.842 122.907 119.950 0.192 0.000 3.152 30 F HA 0.297 4.824 4.527 -0.000 0.000 0.367 30 F C -1.132 174.736 175.800 0.113 0.000 1.272 30 F CA -0.140 57.944 58.000 0.141 0.000 1.172 30 F CB 1.737 40.809 39.000 0.119 0.000 1.552 30 F HN 0.405 nan 8.300 nan 0.000 0.616 31 T N 5.883 120.129 114.554 -0.512 0.000 2.940 31 T HA 0.616 4.966 4.350 -0.000 0.000 0.288 31 T C -0.812 173.599 174.700 -0.481 0.000 1.033 31 T CA -0.601 61.290 62.100 -0.349 0.000 1.033 31 T CB 1.083 69.913 68.868 -0.063 0.000 1.079 31 T HN 0.510 nan 8.240 nan 0.000 0.496 32 M N 3.400 122.845 119.600 -0.258 0.000 2.205 32 M HA 0.448 4.928 4.480 -0.000 0.000 0.344 32 M C -0.258 175.969 176.300 -0.122 0.000 1.085 32 M CA -0.508 54.666 55.300 -0.211 0.000 1.001 32 M CB 1.324 33.846 32.600 -0.130 0.000 1.626 32 M HN 0.851 nan 8.290 nan 0.000 0.442 33 Q N 0.857 120.594 119.800 -0.106 0.000 2.364 33 Q HA 0.424 4.764 4.340 -0.000 0.000 0.204 33 Q C 0.876 176.855 176.000 -0.035 0.000 1.002 33 Q CA 0.004 55.779 55.803 -0.047 0.000 1.012 33 Q CB 1.350 30.073 28.738 -0.025 0.000 1.188 33 Q HN 0.757 nan 8.270 nan 0.000 0.522 34 S N -0.931 114.759 115.700 -0.018 0.000 2.593 34 S HA -0.025 4.445 4.470 -0.000 0.000 0.217 34 S C 0.221 174.807 174.600 -0.022 0.000 0.966 34 S CA 0.646 58.836 58.200 -0.016 0.000 0.914 34 S CB -0.164 63.032 63.200 -0.007 0.000 0.776 34 S HN 0.666 nan 8.310 nan 0.000 0.523 35 D N -0.506 119.875 120.400 -0.032 0.000 2.342 35 D HA 0.211 4.851 4.640 -0.000 0.000 0.221 35 D C 0.859 177.125 176.300 -0.057 0.000 1.101 35 D CA -0.293 53.684 54.000 -0.039 0.000 0.837 35 D CB -0.717 40.060 40.800 -0.039 0.000 0.938 35 D HN 0.325 nan 8.370 nan 0.000 0.508 36 c N -0.660 117.904 118.600 -0.060 0.000 4.784 36 c HA -0.240 4.330 4.570 -0.000 0.000 0.261 36 c C 0.284 174.304 174.090 -0.117 0.000 1.492 36 c CA 0.556 56.842 56.329 -0.072 0.000 1.622 36 c CB -2.788 39.690 42.510 -0.053 0.000 1.855 36 c HN 0.643 nan 8.230 nan 0.000 0.662 37 N N -0.685 117.927 118.700 -0.147 0.000 2.489 37 N HA 0.675 5.415 4.740 -0.000 0.000 0.284 37 N C -0.695 174.655 175.510 -0.266 0.000 1.158 37 N CA -0.154 52.764 53.050 -0.220 0.000 0.965 37 N CB 0.906 39.257 38.487 -0.226 0.000 1.195 37 N HN 0.470 nan 8.380 nan 0.000 0.506 38 L N 1.811 122.812 121.223 -0.369 0.000 2.381 38 L HA 0.684 5.024 4.340 -0.000 0.000 0.274 38 L C -1.654 174.997 176.870 -0.365 0.000 0.988 38 L CA -0.468 54.143 54.840 -0.381 0.000 0.824 38 L CB 1.392 43.242 42.059 -0.349 0.000 1.263 38 L HN 0.222 nan 8.230 nan 0.000 0.410 39 V N 4.806 124.526 119.914 -0.324 0.000 2.962 39 V HA 0.555 4.675 4.120 -0.000 0.000 0.313 39 V C -1.093 175.027 176.094 0.044 0.000 1.099 39 V CA -0.685 61.454 62.300 -0.269 0.000 0.971 39 V CB 2.134 33.623 31.823 -0.558 0.000 1.028 39 V HN 0.664 nan 8.190 nan 0.000 0.430 40 L N 3.227 124.476 121.223 0.042 0.000 2.318 40 L HA 0.596 4.936 4.340 -0.000 0.000 0.277 40 L C -1.137 175.738 176.870 0.010 0.000 1.008 40 L CA 0.077 55.049 54.840 0.221 0.000 0.846 40 L CB 0.598 42.867 42.059 0.350 0.000 1.220 40 L HN 0.477 nan 8.230 nan 0.000 0.423 41 F N 3.439 123.533 119.950 0.239 0.000 2.415 41 F HA 0.313 4.840 4.527 0.000 0.000 0.348 41 F C 0.599 176.530 175.800 0.219 0.000 1.119 41 F CA -0.537 57.572 58.000 0.181 0.000 1.069 41 F CB 1.446 40.530 39.000 0.141 0.000 1.124 41 F HN 0.402 nan 8.300 nan 0.000 0.472 42 D N 3.093 123.748 120.400 0.424 0.000 2.505 42 D HA 0.275 4.915 4.640 -0.000 0.000 0.242 42 D C 0.279 176.732 176.300 0.254 0.000 1.136 42 D CA 0.388 54.623 54.000 0.391 0.000 0.954 42 D CB 0.835 41.852 40.800 0.361 0.000 1.002 42 D HN 0.688 nan 8.370 nan 0.000 0.512 43 S N 2.259 118.070 115.700 0.185 0.000 3.844 43 S HA -0.227 4.243 4.470 -0.000 0.000 0.253 43 S C -0.358 174.252 174.600 0.018 0.000 1.730 43 S CA 1.015 59.259 58.200 0.073 0.000 3.916 43 S CB -0.888 62.347 63.200 0.058 0.000 0.394 43 S HN 0.661 nan 8.310 nan 0.000 0.460 44 D N -0.726 119.706 120.400 0.052 0.000 2.530 44 D HA 0.557 5.197 4.640 -0.000 0.000 0.193 44 D C -1.620 174.762 176.300 0.137 0.000 1.243 44 D CA 0.705 54.732 54.000 0.045 0.000 0.803 44 D CB 1.336 42.116 40.800 -0.034 0.000 1.955 44 D HN 0.770 nan 8.370 nan 0.000 0.529 45 V N 3.233 123.283 119.914 0.226 0.000 2.485 45 V HA 0.090 4.210 4.120 -0.000 0.000 0.254 45 V C -0.812 175.464 176.094 0.303 0.000 1.842 45 V CA -0.846 61.576 62.300 0.203 0.000 0.746 45 V CB 1.320 33.231 31.823 0.146 0.000 1.306 45 V HN 0.611 nan 8.190 nan 0.000 0.494 46 R N 2.737 123.376 120.500 0.230 0.000 2.308 46 R HA 0.606 4.946 4.340 -0.000 0.000 0.305 46 R C 0.431 176.780 176.300 0.082 0.000 1.053 46 R CA -0.279 55.897 56.100 0.126 0.000 0.957 46 R CB 1.863 32.179 30.300 0.026 0.000 1.022 46 R HN 0.583 nan 8.270 nan 0.000 0.461 47 V N 2.377 122.341 119.914 0.082 0.000 2.581 47 V HA 0.094 4.214 4.120 -0.000 0.000 0.240 47 V C -0.011 176.179 176.094 0.160 0.000 1.054 47 V CA 0.495 62.860 62.300 0.108 0.000 1.076 47 V CB 0.060 31.951 31.823 0.113 0.000 0.748 47 V HN 0.717 nan 8.190 nan 0.000 0.474 48 W N -0.757 120.494 121.300 -0.082 0.000 3.107 48 W HA 0.719 5.379 4.660 -0.000 0.000 0.331 48 W C -1.028 175.438 176.519 -0.087 0.000 1.204 48 W CA -0.448 56.858 57.345 -0.065 0.000 1.184 48 W CB 1.588 31.010 29.460 -0.065 0.000 1.421 48 W HN 0.104 nan 8.180 nan 0.000 0.544 49 A N 1.924 124.188 122.820 -0.928 0.000 2.608 49 A HA 0.483 4.803 4.320 -0.000 0.000 0.292 49 A C 0.146 176.937 177.584 -1.321 0.000 1.066 49 A CA -0.080 51.299 52.037 -1.098 0.000 0.676 49 A CB 1.047 19.706 19.000 -0.568 0.000 1.277 49 A HN 0.666 nan 8.150 nan 0.000 0.413 50 S N 1.755 116.708 115.700 -1.246 0.000 2.484 50 S HA -0.154 4.316 4.470 -0.000 0.000 0.250 50 S C 0.922 175.268 174.600 -0.424 0.000 0.995 50 S CA 1.270 58.943 58.200 -0.879 0.000 0.967 50 S CB -0.651 62.018 63.200 -0.885 0.000 0.752 50 S HN 0.906 nan 8.310 nan 0.000 0.517 51 N N 0.237 118.735 118.700 -0.337 0.000 2.678 51 N HA -0.164 4.576 4.740 -0.000 0.000 0.249 51 N C 0.018 175.447 175.510 -0.134 0.000 1.119 51 N CA 1.368 54.301 53.050 -0.196 0.000 0.718 51 N CB -2.319 36.092 38.487 -0.127 0.000 1.060 51 N HN 0.627 nan 8.380 nan 0.000 0.552 52 T N -2.551 111.908 114.554 -0.158 0.000 3.406 52 T HA 0.459 4.809 4.350 -0.000 0.000 0.244 52 T C 0.873 175.515 174.700 -0.097 0.000 0.949 52 T CA 0.076 62.114 62.100 -0.102 0.000 0.926 52 T CB 0.102 68.885 68.868 -0.142 0.000 1.089 52 T HN 0.488 nan 8.240 nan 0.000 0.604 53 A N 1.383 124.147 122.820 -0.093 0.000 2.473 53 A HA 0.573 4.893 4.320 -0.000 0.000 0.282 53 A C 1.273 178.826 177.584 -0.051 0.000 1.163 53 A CA 0.031 52.022 52.037 -0.077 0.000 0.827 53 A CB -1.098 17.856 19.000 -0.077 0.000 1.098 53 A HN 1.429 nan 8.150 nan 0.000 0.515 54 G N 1.012 109.787 108.800 -0.041 0.000 2.894 54 G HA2 0.536 4.496 3.960 -0.000 0.000 0.263 54 G HA3 0.536 4.496 3.960 -0.000 0.000 0.263 54 G C -0.148 174.737 174.900 -0.024 0.000 1.013 54 G CA 0.070 45.153 45.100 -0.028 0.000 1.226 54 G HN 2.763 nan 8.290 nan 0.000 0.563 55 A N -0.444 122.363 122.820 -0.022 0.000 2.441 55 A HA 1.014 5.334 4.320 -0.000 0.000 0.295 55 A C -0.354 177.219 177.584 -0.018 0.000 0.992 55 A CA 0.597 52.623 52.037 -0.018 0.000 0.603 55 A CB 0.786 19.776 19.000 -0.016 0.000 1.385 55 A HN 2.077 nan 8.150 nan 0.000 0.470 56 T N -1.431 113.115 114.554 -0.013 0.000 2.843 56 T HA 0.634 4.984 4.350 -0.000 0.000 0.302 56 T C 0.791 175.488 174.700 -0.005 0.000 1.232 56 T CA 1.198 63.291 62.100 -0.011 0.000 1.009 56 T CB 1.195 70.059 68.868 -0.007 0.000 1.254 56 T HN 2.742 nan 8.240 nan 0.000 0.504 57 G N 1.071 109.871 108.800 -0.000 0.000 2.155 57 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.257 57 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.257 57 G C 0.562 175.472 174.900 0.017 0.000 0.983 57 G CA 0.248 45.355 45.100 0.011 0.000 0.676 57 G HN 0.984 nan 8.290 nan 0.000 0.528 58 c N 0.815 119.416 118.600 0.001 0.000 2.656 58 c HA 0.734 5.304 4.570 -0.000 0.000 0.391 58 c C 0.930 175.013 174.090 -0.012 0.000 1.300 58 c CA -0.256 56.065 56.329 -0.013 0.000 2.302 58 c CB 0.442 42.932 42.510 -0.034 0.000 2.655 58 c HN 0.763 nan 8.230 nan 0.000 0.656 59 R N 1.152 121.630 120.500 -0.037 0.000 2.698 59 R HA 0.682 5.022 4.340 -0.000 0.000 0.275 59 R C -0.195 176.062 176.300 -0.071 0.000 1.001 59 R CA -0.482 55.572 56.100 -0.076 0.000 0.896 59 R CB 1.404 31.615 30.300 -0.149 0.000 1.218 59 R HN 0.592 nan 8.270 nan 0.000 0.462 60 A N 1.844 124.611 122.820 -0.088 0.000 1.924 60 A HA 0.264 4.584 4.320 -0.000 0.000 0.211 60 A C 0.290 177.849 177.584 -0.042 0.000 1.198 60 A CA 0.811 52.821 52.037 -0.044 0.000 0.657 60 A CB -0.136 18.856 19.000 -0.015 0.000 0.852 60 A HN 0.785 nan 8.150 nan 0.000 0.454 61 V N -1.288 118.596 119.914 -0.049 0.000 3.673 61 V HA -0.170 3.950 4.120 -0.000 0.000 0.512 61 V C -0.527 175.559 176.094 -0.013 0.000 0.682 61 V CA 0.819 63.103 62.300 -0.027 0.000 2.054 61 V CB -1.901 29.902 31.823 -0.033 0.000 2.469 61 V HN 1.038 nan 8.190 nan 0.000 0.511 62 L N 3.591 124.809 121.223 -0.008 0.000 2.356 62 L HA 0.785 5.125 4.340 -0.000 0.000 0.277 62 L C 0.103 176.943 176.870 -0.050 0.000 0.996 62 L CA -0.594 54.229 54.840 -0.027 0.000 0.822 62 L CB 1.833 43.879 42.059 -0.021 0.000 1.256 62 L HN 0.765 nan 8.230 nan 0.000 0.413 63 Q N 2.093 121.833 119.800 -0.100 0.000 2.269 63 Q HA 0.019 4.359 4.340 -0.000 0.000 0.300 63 Q C 1.401 177.306 176.000 -0.158 0.000 1.070 63 Q CA 1.186 56.911 55.803 -0.129 0.000 0.957 63 Q CB 1.227 29.878 28.738 -0.145 0.000 1.131 63 Q HN 0.851 nan 8.270 nan 0.000 0.377 64 S N 2.400 118.043 115.700 -0.095 0.000 2.428 64 S HA -0.204 4.266 4.470 -0.000 0.000 0.240 64 S C 0.904 175.433 174.600 -0.118 0.000 1.036 64 S CA 1.881 60.034 58.200 -0.077 0.000 1.009 64 S CB -0.059 63.116 63.200 -0.042 0.000 0.803 64 S HN 0.832 nan 8.310 nan 0.000 0.486 65 D N -1.334 118.929 120.400 -0.229 0.000 2.462 65 D HA 0.230 4.870 4.640 -0.000 0.000 0.221 65 D C 0.951 176.837 176.300 -0.691 0.000 1.173 65 D CA 0.678 54.512 54.000 -0.277 0.000 0.831 65 D CB -0.358 40.358 40.800 -0.140 0.000 1.001 65 D HN 0.420 nan 8.370 nan 0.000 0.499 66 G N 0.810 108.976 108.800 -1.057 0.000 2.160 66 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.251 66 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.251 66 G C -0.160 174.504 174.900 -0.393 0.000 1.008 66 G CA 0.302 44.864 45.100 -0.898 0.000 0.724 66 G HN 0.304 nan 8.290 nan 0.000 0.514 67 L N 0.366 121.406 121.223 -0.305 0.000 2.395 67 L HA 0.724 5.064 4.340 -0.000 0.000 0.269 67 L C 0.901 177.636 176.870 -0.225 0.000 1.133 67 L CA -1.098 53.584 54.840 -0.262 0.000 0.812 67 L CB 0.959 42.877 42.059 -0.236 0.000 1.125 67 L HN 0.415 nan 8.230 nan 0.000 0.452 68 L N 2.341 123.416 121.223 -0.246 0.000 2.317 68 L HA 0.945 5.285 4.340 -0.000 0.000 0.281 68 L C -0.460 176.407 176.870 -0.005 0.000 1.024 68 L CA -0.893 53.893 54.840 -0.090 0.000 0.810 68 L CB 1.990 44.042 42.059 -0.012 0.000 1.240 68 L HN 0.442 nan 8.230 nan 0.000 0.427 69 V N 2.020 121.946 119.914 0.019 0.000 2.604 69 V HA 0.567 4.687 4.120 -0.000 0.000 0.305 69 V C -0.427 175.708 176.094 0.069 0.000 1.043 69 V CA -0.569 61.755 62.300 0.039 0.000 0.888 69 V CB 1.814 33.620 31.823 -0.029 0.000 0.995 69 V HN 0.849 nan 8.190 nan 0.000 0.429 70 I N 5.353 125.983 120.570 0.099 0.000 2.330 70 I HA 0.440 4.610 4.170 -0.000 0.000 0.286 70 I C -0.537 175.596 176.117 0.026 0.000 1.025 70 I CA -0.399 60.930 61.300 0.048 0.000 1.197 70 I CB 1.062 39.111 38.000 0.082 0.000 1.358 70 I HN 0.557 nan 8.210 nan 0.000 0.467 71 L N 5.722 126.945 121.223 -0.001 0.000 2.344 71 L HA 0.521 4.861 4.340 -0.000 0.000 0.272 71 L C 0.367 177.233 176.870 -0.007 0.000 1.035 71 L CA -0.557 54.281 54.840 -0.004 0.000 0.807 71 L CB 1.888 43.940 42.059 -0.012 0.000 1.237 71 L HN 0.423 nan 8.230 nan 0.000 0.442 72 T N 0.296 114.848 114.554 -0.003 0.000 2.881 72 T HA 0.246 4.596 4.350 -0.000 0.000 0.278 72 T C 1.121 175.823 174.700 0.003 0.000 0.982 72 T CA 0.032 62.131 62.100 -0.002 0.000 0.989 72 T CB 1.722 70.590 68.868 -0.001 0.000 1.058 72 T HN 0.734 nan 8.240 nan 0.000 0.529 73 A N 0.511 123.333 122.820 0.005 0.000 2.076 73 A HA -0.082 4.238 4.320 -0.000 0.000 0.220 73 A C 1.613 179.203 177.584 0.010 0.000 1.160 73 A CA 1.348 53.390 52.037 0.010 0.000 0.653 73 A CB -0.319 18.686 19.000 0.008 0.000 0.801 73 A HN 0.759 nan 8.150 nan 0.000 0.455 74 Q N -0.190 119.613 119.800 0.006 0.000 2.225 74 Q HA 0.093 4.433 4.340 -0.000 0.000 0.259 74 Q C -0.791 175.209 176.000 0.001 0.000 0.872 74 Q CA -0.589 55.217 55.803 0.003 0.000 1.042 74 Q CB 0.067 28.805 28.738 0.001 0.000 1.142 74 Q HN 0.576 nan 8.270 nan 0.000 0.463 75 N N 2.031 120.731 118.700 0.001 0.000 2.805 75 N HA -0.183 4.557 4.740 -0.000 0.000 0.280 75 N C -0.796 174.712 175.510 -0.004 0.000 0.982 75 N CA 1.242 54.291 53.050 -0.001 0.000 0.846 75 N CB -0.562 37.924 38.487 -0.002 0.000 0.932 75 N HN 0.228 nan 8.380 nan 0.000 0.583 76 T N -0.172 114.380 114.554 -0.002 0.000 3.198 76 T HA 0.351 4.701 4.350 -0.000 0.000 0.352 76 T C 0.220 174.922 174.700 0.003 0.000 1.197 76 T CA -0.641 61.458 62.100 -0.002 0.000 1.427 76 T CB -0.556 68.309 68.868 -0.004 0.000 0.983 76 T HN 0.313 nan 8.240 nan 0.000 0.560 77 I N 2.891 123.464 120.570 0.005 0.000 5.026 77 I HA -0.241 3.929 4.170 -0.000 0.000 0.126 77 I C 1.344 177.480 176.117 0.032 0.000 1.267 77 I CA -0.027 61.280 61.300 0.011 0.000 2.647 77 I CB -0.354 37.642 38.000 -0.008 0.000 2.149 77 I HN 0.500 nan 8.210 nan 0.000 0.322 78 R N 0.803 121.341 120.500 0.063 0.000 2.246 78 R HA 0.139 4.479 4.340 -0.000 0.000 0.199 78 R C -0.147 176.264 176.300 0.185 0.000 0.984 78 R CA 0.843 56.992 56.100 0.081 0.000 1.015 78 R CB 0.228 30.555 30.300 0.045 0.000 0.930 78 R HN 0.630 nan 8.270 nan 0.000 0.475 79 W N -1.582 119.676 121.300 -0.070 0.000 3.363 79 W HA 0.386 5.046 4.660 0.000 0.000 0.306 79 W C -1.130 175.327 176.519 -0.102 0.000 1.253 79 W CA -0.361 56.936 57.345 -0.079 0.000 1.195 79 W CB 1.360 30.770 29.460 -0.085 0.000 1.366 79 W HN -0.324 nan 8.180 nan 0.000 0.551 80 S N 1.511 116.990 115.700 -0.368 0.000 2.568 80 S HA 0.552 5.022 4.470 -0.000 0.000 0.293 80 S C 0.513 174.292 174.600 -1.368 0.000 1.089 80 S CA -0.135 57.748 58.200 -0.528 0.000 0.945 80 S CB 1.593 64.554 63.200 -0.398 0.000 1.077 80 S HN 0.477 nan 8.310 nan 0.000 0.485 81 S N 2.680 117.669 115.700 -1.186 0.000 2.436 81 S HA 0.241 4.711 4.470 -0.000 0.000 0.208 81 S C 1.429 175.520 174.600 -0.849 0.000 1.063 81 S CA 0.876 58.184 58.200 -1.486 0.000 1.120 81 S CB -0.827 61.551 63.200 -1.371 0.000 1.053 81 S HN 1.215 nan 8.310 nan 0.000 0.407 82 G N 0.253 108.723 108.800 -0.551 0.000 4.197 82 G HA2 0.051 4.011 3.960 -0.000 0.000 0.197 82 G HA3 0.051 4.011 3.960 -0.000 0.000 0.197 82 G C 0.341 175.124 174.900 -0.195 0.000 1.033 82 G CA 0.081 44.991 45.100 -0.317 0.000 0.876 82 G HN 0.888 nan 8.290 nan 0.000 0.314 83 T N 0.930 115.402 114.554 -0.136 0.000 2.860 83 T HA 0.558 4.908 4.350 -0.000 0.000 0.299 83 T C -0.368 174.273 174.700 -0.099 0.000 1.045 83 T CA 0.466 62.532 62.100 -0.057 0.000 1.071 83 T CB 1.364 70.245 68.868 0.022 0.000 0.985 83 T HN 0.781 nan 8.240 nan 0.000 0.537 84 K N 1.274 121.623 120.400 -0.084 0.000 2.588 84 K HA 0.517 4.837 4.320 -0.000 0.000 0.250 84 K C -0.009 176.571 176.600 -0.034 0.000 0.972 84 K CA -1.048 55.179 56.287 -0.100 0.000 0.821 84 K CB 1.525 33.958 32.500 -0.113 0.000 1.249 84 K HN 0.785 nan 8.250 nan 0.000 0.442 85 G N 1.411 110.226 108.800 0.026 0.000 2.882 85 G HA2 0.388 4.348 3.960 -0.000 0.000 0.164 85 G HA3 0.388 4.348 3.960 -0.000 0.000 0.164 85 G C 0.162 175.137 174.900 0.124 0.000 1.429 85 G CA -0.080 45.089 45.100 0.116 0.000 1.059 85 G HN 0.584 nan 8.290 nan 0.000 0.581 86 S N -1.486 114.320 115.700 0.176 0.000 3.026 86 S HA 0.482 4.952 4.470 -0.000 0.000 0.169 86 S C 1.061 175.737 174.600 0.128 0.000 0.680 86 S CA 0.315 58.578 58.200 0.105 0.000 0.826 86 S CB 0.245 63.487 63.200 0.070 0.000 0.779 86 S HN 0.356 nan 8.310 nan 0.000 0.664 87 I N -0.403 120.259 120.570 0.153 0.000 2.777 87 I HA 0.285 4.455 4.170 -0.000 0.000 0.284 87 I C 1.971 178.201 176.117 0.189 0.000 0.928 87 I CA 0.594 61.992 61.300 0.164 0.000 2.091 87 I CB -0.857 37.188 38.000 0.075 0.000 1.840 87 I HN 0.463 nan 8.210 nan 0.000 0.403 88 G N 1.982 110.844 108.800 0.103 0.000 3.248 88 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.228 88 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.228 88 G C 0.200 175.205 174.900 0.175 0.000 1.100 88 G CA 1.263 46.405 45.100 0.070 0.000 0.750 88 G HN 0.409 nan 8.290 nan 0.000 1.046 89 N N -0.308 118.486 118.700 0.156 0.000 2.372 89 N HA 0.593 5.333 4.740 -0.000 0.000 0.285 89 N C -1.271 174.429 175.510 0.316 0.000 1.008 89 N CA -0.476 52.733 53.050 0.264 0.000 0.880 89 N CB 1.705 40.324 38.487 0.220 0.000 1.239 89 N HN 0.324 nan 8.380 nan 0.000 0.484 90 Y N -0.531 119.857 120.300 0.146 0.000 2.805 90 Y HA 0.715 5.265 4.550 -0.000 0.000 0.321 90 Y C 0.318 176.119 175.900 -0.164 0.000 1.203 90 Y CA -1.247 56.887 58.100 0.056 0.000 1.165 90 Y CB 0.692 39.164 38.460 0.019 0.000 1.371 90 Y HN 0.211 nan 8.280 nan 0.000 0.564 91 V N -0.072 119.795 119.914 -0.078 0.000 2.851 91 V HA 0.701 4.821 4.120 -0.000 0.000 0.307 91 V C -1.642 174.410 176.094 -0.071 0.000 1.129 91 V CA -1.003 61.167 62.300 -0.217 0.000 0.932 91 V CB 1.532 33.049 31.823 -0.510 0.000 1.024 91 V HN 0.751 nan 8.190 nan 0.000 0.426 92 L N 4.852 126.028 121.223 -0.078 0.000 2.313 92 L HA 0.976 5.316 4.340 -0.000 0.000 0.283 92 L C -0.859 175.982 176.870 -0.048 0.000 1.013 92 L CA -0.438 54.383 54.840 -0.031 0.000 0.816 92 L CB 1.643 43.711 42.059 0.014 0.000 1.236 92 L HN 0.915 nan 8.230 nan 0.000 0.419 93 V N 6.451 126.344 119.914 -0.034 0.000 2.841 93 V HA 0.585 4.705 4.120 -0.000 0.000 0.310 93 V C -1.224 174.840 176.094 -0.050 0.000 1.090 93 V CA -0.707 61.581 62.300 -0.021 0.000 0.930 93 V CB 2.150 33.995 31.823 0.038 0.000 1.014 93 V HN 0.918 nan 8.190 nan 0.000 0.425 94 L N 5.217 126.415 121.223 -0.041 0.000 2.280 94 L HA 0.692 5.032 4.340 -0.000 0.000 0.287 94 L C -0.290 176.567 176.870 -0.022 0.000 1.023 94 L CA 0.332 55.111 54.840 -0.102 0.000 0.819 94 L CB 1.429 43.449 42.059 -0.066 0.000 1.212 94 L HN 0.726 nan 8.230 nan 0.000 0.420 95 Q N 4.866 124.632 119.800 -0.057 0.000 2.204 95 Q HA 0.436 4.776 4.340 -0.000 0.000 0.254 95 Q C -1.726 174.292 176.000 0.030 0.000 0.981 95 Q CA -1.930 53.872 55.803 -0.002 0.000 0.897 95 Q CB 1.705 30.427 28.738 -0.026 0.000 1.273 95 Q HN 0.524 nan 8.270 nan 0.000 0.464 96 P HA -0.215 nan 4.420 nan 0.000 0.223 96 P C 0.149 177.535 177.300 0.143 0.000 1.140 96 P CA 1.539 64.714 63.100 0.124 0.000 0.783 96 P CB 0.171 31.903 31.700 0.052 0.000 0.759 97 D N -1.443 118.964 120.400 0.011 0.000 2.501 97 D HA 0.016 4.656 4.640 -0.000 0.000 0.226 97 D C 0.699 176.857 176.300 -0.237 0.000 1.198 97 D CA -0.740 53.249 54.000 -0.018 0.000 0.830 97 D CB -0.394 40.387 40.800 -0.031 0.000 1.014 97 D HN 0.089 nan 8.370 nan 0.000 0.496 98 R N -0.438 119.718 120.500 -0.574 0.000 3.531 98 R HA -0.175 4.165 4.340 -0.000 0.000 0.280 98 R C -1.435 174.575 176.300 -0.483 0.000 1.130 98 R CA 1.130 56.724 56.100 -0.844 0.000 0.757 98 R CB -2.680 26.708 30.300 -1.520 0.000 1.218 98 R HN 0.213 nan 8.270 nan 0.000 0.454 99 T N 0.565 114.887 114.554 -0.387 0.000 2.824 99 T HA 0.556 4.906 4.350 -0.000 0.000 0.282 99 T C -0.056 174.396 174.700 -0.413 0.000 0.993 99 T CA -0.173 61.690 62.100 -0.394 0.000 0.967 99 T CB 1.300 69.990 68.868 -0.297 0.000 0.960 99 T HN 0.325 nan 8.240 nan 0.000 0.441 100 V N 4.134 123.704 119.914 -0.573 0.000 2.498 100 V HA 0.736 4.856 4.120 -0.000 0.000 0.279 100 V C 0.596 176.465 176.094 -0.373 0.000 1.048 100 V CA -0.403 61.580 62.300 -0.530 0.000 0.967 100 V CB 0.852 32.220 31.823 -0.758 0.000 0.988 100 V HN 0.973 nan 8.190 nan 0.000 0.473 101 T N 4.062 118.487 114.554 -0.216 0.000 2.762 101 T HA 0.597 4.947 4.350 -0.000 0.000 0.301 101 T C -0.854 173.717 174.700 -0.215 0.000 1.299 101 T CA -0.557 61.432 62.100 -0.186 0.000 1.005 101 T CB 1.680 70.354 68.868 -0.323 0.000 1.377 101 T HN 0.550 nan 8.240 nan 0.000 0.504 102 I N 1.707 122.134 120.570 -0.238 0.000 2.460 102 I HA 0.501 4.671 4.170 -0.000 0.000 0.298 102 I C -1.268 174.531 176.117 -0.530 0.000 0.989 102 I CA -0.768 60.380 61.300 -0.254 0.000 1.173 102 I CB 1.193 39.207 38.000 0.024 0.000 1.338 102 I HN 0.592 nan 8.210 nan 0.000 0.456 103 Y N 2.764 123.118 120.300 0.091 0.000 2.373 103 Y HA 0.721 5.271 4.550 -0.000 0.000 0.336 103 Y C 0.398 176.327 175.900 0.048 0.000 0.979 103 Y CA -0.805 57.318 58.100 0.038 0.000 1.080 103 Y CB 2.439 40.903 38.460 0.007 0.000 1.190 103 Y HN 0.706 nan 8.280 nan 0.000 0.446 104 G N 3.226 112.053 108.800 0.046 0.000 2.633 104 G HA2 0.444 4.404 3.960 -0.000 0.000 0.299 104 G HA3 0.444 4.404 3.960 -0.000 0.000 0.299 104 G C -3.476 171.178 174.900 -0.409 0.000 1.501 104 G CA -1.400 43.406 45.100 -0.490 0.000 0.887 104 G HN 0.183 nan 8.290 nan 0.000 0.561 105 P HA 0.261 nan 4.420 nan 0.000 0.269 105 P C 1.172 178.321 177.300 -0.251 0.000 1.211 105 P CA 0.487 63.336 63.100 -0.418 0.000 0.781 105 P CB 0.580 32.150 31.700 -0.217 0.000 0.877 106 G N 0.399 109.022 108.800 -0.295 0.000 2.825 106 G HA2 0.188 4.148 3.960 -0.000 0.000 0.241 106 G HA3 0.188 4.148 3.960 -0.000 0.000 0.241 106 G C 0.186 174.935 174.900 -0.251 0.000 1.239 106 G CA 0.240 45.082 45.100 -0.430 0.000 0.859 106 G HN 0.666 nan 8.290 nan 0.000 0.598 107 L N -1.491 119.626 121.223 -0.177 0.000 1.537 107 L HA 0.367 4.707 4.340 -0.000 0.000 0.162 107 L C -0.557 176.367 176.870 0.090 0.000 1.295 107 L CA 0.097 54.933 54.840 -0.008 0.000 1.245 107 L CB -0.271 41.824 42.059 0.060 0.000 2.567 107 L HN 0.721 nan 8.230 nan 0.000 0.494 108 W N 2.235 123.423 121.300 -0.186 0.000 3.033 108 W HA 0.611 5.271 4.660 -0.000 0.000 0.336 108 W C -1.897 174.482 176.519 -0.233 0.000 1.173 108 W CA -0.291 56.959 57.345 -0.159 0.000 1.185 108 W CB 1.101 30.505 29.460 -0.093 0.000 1.425 108 W HN 0.267 nan 8.180 nan 0.000 0.536 109 D N 2.751 122.361 120.400 -1.316 0.000 2.857 109 D HA 0.217 4.857 4.640 -0.000 0.000 0.227 109 D C -0.476 174.978 176.300 -1.410 0.000 1.192 109 D CA -0.467 52.891 54.000 -1.070 0.000 0.857 109 D CB 2.384 42.839 40.800 -0.575 0.000 1.645 109 D HN 0.318 nan 8.370 nan 0.000 0.482 110 S N 1.217 116.154 115.700 -1.273 0.000 2.428 110 S HA 0.227 4.697 4.470 -0.000 0.000 0.230 110 S C 1.327 175.545 174.600 -0.637 0.000 1.014 110 S CA 0.745 58.259 58.200 -1.143 0.000 0.957 110 S CB -0.642 61.834 63.200 -1.207 0.000 0.784 110 S HN 0.956 nan 8.310 nan 0.000 0.499 125 N N 0.245 119.006 118.700 0.102 0.000 2.373 125 N HA -0.300 4.440 4.740 -0.000 0.000 0.201 125 N C 1.354 176.963 175.510 0.165 0.000 0.916 125 N CA 1.998 55.131 53.050 0.138 0.000 0.959 125 N CB -0.109 38.471 38.487 0.154 0.000 1.054 125 N HN 0.487 nan 8.380 nan 0.000 0.658 126 S N -0.572 115.225 115.700 0.163 0.000 2.580 126 S HA 0.192 4.662 4.470 -0.000 0.000 0.261 126 S C 0.135 174.807 174.600 0.120 0.000 1.366 126 S CA 0.129 58.434 58.200 0.176 0.000 0.996 126 S CB 0.058 63.321 63.200 0.105 0.000 0.902 126 S HN 0.449 nan 8.310 nan 0.000 0.566 127 I N 1.705 122.342 120.570 0.112 0.000 2.608 127 I HA 0.328 4.498 4.170 -0.000 0.000 0.280 127 I C -1.743 174.395 176.117 0.035 0.000 1.186 127 I CA -1.023 60.289 61.300 0.021 0.000 1.081 127 I CB 0.608 38.562 38.000 -0.075 0.000 1.272 127 I HN 0.362 nan 8.210 nan 0.000 0.460 128 L N 6.286 127.437 121.223 -0.121 0.000 2.466 128 L HA 0.320 4.660 4.340 -0.000 0.000 0.257 128 L C 1.214 178.033 176.870 -0.084 0.000 1.189 128 L CA -0.134 54.514 54.840 -0.321 0.000 0.813 128 L CB -0.327 41.298 42.059 -0.723 0.000 1.118 128 L HN 0.700 nan 8.230 nan 0.000 0.471 129 Y N -0.200 120.098 120.300 -0.003 0.000 2.277 129 Y HA 0.211 4.761 4.550 0.000 0.000 0.258 129 Y C 0.364 176.266 175.900 0.003 0.000 1.056 129 Y CA -0.298 57.809 58.100 0.011 0.000 1.057 129 Y CB -0.756 37.701 38.460 -0.004 0.000 1.018 129 Y HN 0.480 nan 8.280 nan 0.000 0.471 130 S N 0.248 116.325 115.700 0.630 0.000 2.742 130 S HA 0.469 4.939 4.470 -0.000 0.000 0.159 130 S C -1.118 173.647 174.600 0.275 0.000 0.676 130 S CA -0.242 58.152 58.200 0.324 0.000 0.897 130 S CB 0.030 63.301 63.200 0.119 0.000 1.530 130 S HN 0.894 nan 8.310 nan 0.000 0.465 137 H N 0.210 119.224 119.070 -0.093 0.000 2.747 137 H HA 0.628 5.184 4.556 -0.000 0.000 0.371 137 H C -2.716 172.579 175.328 -0.056 0.000 1.161 137 H CA -1.509 54.488 56.048 -0.085 0.000 1.167 137 H CB 2.561 32.301 29.762 -0.035 0.000 1.732 137 H HN 0.397 nan 8.280 nan 0.000 0.544 138 P HA 0.179 nan 4.420 nan 0.000 0.290 138 P C 0.015 177.343 177.300 0.047 0.000 1.275 138 P CA -0.301 62.865 63.100 0.111 0.000 0.841 138 P CB 1.516 33.244 31.700 0.047 0.000 1.042 139 Q N 1.066 120.957 119.800 0.151 0.000 2.135 139 Q HA 0.259 4.599 4.340 -0.000 0.000 0.222 139 Q C -0.477 175.556 176.000 0.055 0.000 0.808 139 Q CA -0.043 55.799 55.803 0.064 0.000 1.049 139 Q CB 0.603 29.436 28.738 0.159 0.000 1.168 139 Q HN 0.532 nan 8.270 nan 0.000 0.483 140 T N -1.926 112.649 114.554 0.036 0.000 2.774 140 T HA 0.423 4.773 4.350 -0.000 0.000 0.325 140 T C -2.508 172.167 174.700 -0.042 0.000 1.753 140 T CA -0.665 61.416 62.100 -0.031 0.000 1.024 140 T CB 0.943 69.766 68.868 -0.076 0.000 1.628 140 T HN 0.059 nan 8.240 nan 0.000 0.497 141 L N 3.291 124.434 121.223 -0.134 0.000 2.438 141 L HA 0.666 5.006 4.340 -0.000 0.000 0.270 141 L C 0.008 176.768 176.870 -0.182 0.000 0.972 141 L CA -0.374 54.419 54.840 -0.079 0.000 0.831 141 L CB 1.717 43.724 42.059 -0.088 0.000 1.273 141 L HN 0.935 nan 8.230 nan 0.000 0.405 142 H N 2.140 121.207 119.070 -0.005 0.000 3.330 142 H HA 0.795 5.351 4.556 0.000 0.000 0.229 142 H C -0.375 174.954 175.328 0.001 0.000 1.635 142 H CA -0.970 55.077 56.048 -0.002 0.000 1.676 142 H CB 0.774 30.537 29.762 0.000 0.000 1.440 142 H HN 0.664 nan 8.280 nan 0.000 0.967 143 A N -0.222 122.705 122.820 0.178 0.000 2.271 143 A HA 0.397 4.717 4.320 -0.000 0.000 0.288 143 A C 1.110 178.743 177.584 0.081 0.000 1.094 143 A CA 0.511 52.601 52.037 0.088 0.000 0.828 143 A CB 0.817 19.852 19.000 0.057 0.000 1.091 143 A HN 0.908 nan 8.150 nan 0.000 0.493 144 T N -1.243 113.349 114.554 0.063 0.000 12.518 144 T HA -0.241 4.109 4.350 -0.000 0.000 0.408 144 T C 0.695 175.435 174.700 0.067 0.000 1.526 144 T CA 2.179 64.308 62.100 0.050 0.000 2.493 144 T CB -1.904 66.976 68.868 0.021 0.000 2.732 144 T HN 0.989 nan 8.240 nan 0.000 0.713 145 Q N 0.476 120.332 119.800 0.094 0.000 2.432 145 Q HA 0.476 4.816 4.340 -0.000 0.000 0.264 145 Q C 0.661 176.702 176.000 0.067 0.000 1.035 145 Q CA 0.985 56.841 55.803 0.088 0.000 0.908 145 Q CB 0.817 29.632 28.738 0.128 0.000 1.280 145 Q HN 0.320 nan 8.270 nan 0.000 0.455 146 S N 0.849 116.584 115.700 0.059 0.000 2.800 146 S HA 0.137 4.607 4.470 -0.000 0.000 0.266 146 S C -1.106 173.533 174.600 0.064 0.000 1.029 146 S CA -0.349 57.890 58.200 0.065 0.000 1.302 146 S CB 0.418 63.668 63.200 0.084 0.000 1.212 146 S HN 0.524 nan 8.310 nan 0.000 0.683 147 L N 2.286 123.538 121.223 0.048 0.000 4.675 147 L HA -0.201 4.139 4.340 -0.000 0.000 0.582 147 L C 0.039 176.975 176.870 0.110 0.000 0.971 147 L CA 1.553 56.432 54.840 0.065 0.000 0.471 147 L CB -0.443 41.637 42.059 0.035 0.000 0.347 147 L HN 0.426 nan 8.230 nan 0.000 1.167 148 Q N 2.126 121.993 119.800 0.112 0.000 2.372 148 Q HA 0.685 5.025 4.340 -0.000 0.000 0.273 148 Q C -0.165 175.914 176.000 0.132 0.000 1.078 148 Q CA -0.785 55.094 55.803 0.127 0.000 0.806 148 Q CB 2.260 31.054 28.738 0.093 0.000 1.332 148 Q HN 0.636 nan 8.270 nan 0.000 0.435 149 L N -0.034 121.277 121.223 0.146 0.000 3.660 149 L HA 0.403 4.743 4.340 -0.000 0.000 0.198 149 L C 0.774 177.635 176.870 -0.014 0.000 1.268 149 L CA 0.726 55.636 54.840 0.118 0.000 1.618 149 L CB 0.724 42.876 42.059 0.154 0.000 1.863 149 L HN 0.750 nan 8.230 nan 0.000 0.860 150 S N -1.451 114.144 115.700 -0.176 0.000 4.997 150 S HA 0.131 4.601 4.470 -0.000 0.000 0.169 150 S C -1.830 172.621 174.600 -0.249 0.000 1.122 150 S CA 0.483 58.573 58.200 -0.184 0.000 1.305 150 S CB -1.044 62.063 63.200 -0.155 0.000 1.806 150 S HN 0.184 nan 8.310 nan 0.000 0.547 151 P HA 0.175 nan 4.420 nan 0.000 0.223 151 P C -0.374 176.967 177.300 0.069 0.000 1.151 151 P CA 0.899 63.881 63.100 -0.197 0.000 0.787 151 P CB -0.246 31.338 31.700 -0.192 0.000 0.788 152 Y N 0.331 120.683 120.300 0.086 0.000 2.393 152 Y HA 0.627 5.177 4.550 0.000 0.000 0.341 152 Y C 0.603 176.585 175.900 0.138 0.000 0.988 152 Y CA -1.657 56.513 58.100 0.117 0.000 1.078 152 Y CB 1.541 40.068 38.460 0.112 0.000 1.203 152 Y HN -0.225 nan 8.280 nan 0.000 0.453 153 R N 1.968 122.681 120.500 0.355 0.000 2.673 153 R HA 0.382 4.722 4.340 -0.000 0.000 0.281 153 R C -1.742 174.712 176.300 0.257 0.000 0.991 153 R CA -1.217 55.054 56.100 0.285 0.000 0.896 153 R CB 0.806 31.245 30.300 0.232 0.000 1.201 153 R HN 0.752 nan 8.270 nan 0.000 0.457 154 L N 3.298 124.630 121.223 0.182 0.000 2.356 154 L HA 0.303 4.643 4.340 -0.000 0.000 0.282 154 L C -0.465 176.465 176.870 0.100 0.000 1.132 154 L CA 0.286 55.203 54.840 0.129 0.000 0.923 154 L CB -0.091 42.029 42.059 0.102 0.000 1.278 154 L HN 0.975 nan 8.230 nan 0.000 0.436 155 S N 4.180 119.952 115.700 0.119 0.000 2.713 155 S HA 0.623 5.093 4.470 -0.000 0.000 0.283 155 S C -0.295 174.312 174.600 0.012 0.000 1.161 155 S CA -0.849 57.402 58.200 0.085 0.000 0.999 155 S CB 2.364 65.651 63.200 0.145 0.000 1.039 155 S HN 0.542 nan 8.310 nan 0.000 0.548 156 M N 1.984 121.593 119.600 0.014 0.000 2.046 156 M HA 0.383 4.863 4.480 -0.000 0.000 0.309 156 M C -1.096 175.218 176.300 0.024 0.000 0.935 156 M CA -0.181 55.115 55.300 -0.007 0.000 0.915 156 M CB 0.869 33.461 32.600 -0.012 0.000 1.474 156 M HN 0.747 nan 8.290 nan 0.000 0.415 157 E N 1.634 121.838 120.200 0.008 0.000 2.227 157 E HA 0.286 4.636 4.350 -0.000 0.000 0.268 157 E C -0.024 176.586 176.600 0.017 0.000 0.990 157 E CA -0.581 55.835 56.400 0.026 0.000 0.856 157 E CB 1.349 31.062 29.700 0.021 0.000 1.159 157 E HN 0.616 nan 8.360 nan 0.000 0.401 158 T N 0.522 115.091 114.554 0.025 0.000 3.023 158 T HA -0.109 4.241 4.350 -0.000 0.000 0.266 158 T C 1.223 175.928 174.700 0.009 0.000 1.093 158 T CA 1.498 63.610 62.100 0.020 0.000 1.129 158 T CB -0.323 68.560 68.868 0.024 0.000 0.899 158 T HN 0.574 nan 8.240 nan 0.000 0.491 159 D N 0.867 121.269 120.400 0.004 0.000 2.157 159 D HA -0.181 4.459 4.640 -0.000 0.000 0.191 159 D C 1.575 177.866 176.300 -0.016 0.000 1.004 159 D CA 1.592 55.588 54.000 -0.007 0.000 0.854 159 D CB -1.083 39.710 40.800 -0.011 0.000 0.936 159 D HN 0.545 nan 8.370 nan 0.000 0.446 160 c N -1.080 117.505 118.600 -0.025 0.000 5.075 160 c HA -0.108 4.462 4.570 -0.000 0.000 0.248 160 c C -0.432 173.624 174.090 -0.057 0.000 1.047 160 c CA -0.136 56.178 56.329 -0.026 0.000 2.061 160 c CB -3.154 39.352 42.510 -0.007 0.000 1.906 160 c HN 0.562 nan 8.230 nan 0.000 0.636 161 N N 0.022 118.673 118.700 -0.082 0.000 2.476 161 N HA 0.711 5.451 4.740 -0.000 0.000 0.276 161 N C -0.539 174.870 175.510 -0.169 0.000 1.204 161 N CA -0.501 52.460 53.050 -0.147 0.000 0.974 161 N CB 0.857 39.249 38.487 -0.159 0.000 1.204 161 N HN 0.532 nan 8.380 nan 0.000 0.543 162 L N 3.427 124.486 121.223 -0.274 0.000 2.480 162 L HA 0.265 4.605 4.340 -0.000 0.000 0.253 162 L C -0.336 176.367 176.870 -0.279 0.000 1.324 162 L CA -0.464 54.230 54.840 -0.243 0.000 0.916 162 L CB 0.800 42.684 42.059 -0.291 0.000 1.160 162 L HN 0.370 nan 8.230 nan 0.000 0.503 163 V N 0.916 120.645 119.914 -0.309 0.000 3.513 163 V HA 0.565 4.685 4.120 -0.000 0.000 0.297 163 V C -0.632 175.336 176.094 -0.210 0.000 1.058 163 V CA -0.649 61.404 62.300 -0.411 0.000 1.003 163 V CB 2.199 33.593 31.823 -0.715 0.000 1.236 163 V HN 0.475 nan 8.190 nan 0.000 0.436 164 L N 1.437 122.565 121.223 -0.158 0.000 2.406 164 L HA 0.656 4.996 4.340 -0.000 0.000 0.272 164 L C -1.660 175.240 176.870 0.050 0.000 0.980 164 L CA -0.256 54.617 54.840 0.057 0.000 0.831 164 L CB 1.567 43.740 42.059 0.191 0.000 1.253 164 L HN 0.807 nan 8.230 nan 0.000 0.406 165 F N 1.578 121.594 119.950 0.110 0.000 2.640 165 F HA 0.415 4.942 4.527 -0.000 0.000 0.324 165 F C -0.237 175.629 175.800 0.111 0.000 1.077 165 F CA -0.801 57.253 58.000 0.090 0.000 0.965 165 F CB 1.622 40.670 39.000 0.081 0.000 1.351 165 F HN 0.399 nan 8.300 nan 0.000 0.487 166 D N 0.697 121.279 120.400 0.304 0.000 2.278 166 D HA 0.328 4.968 4.640 -0.000 0.000 0.245 166 D C -0.319 176.099 176.300 0.197 0.000 1.052 166 D CA -0.329 53.854 54.000 0.305 0.000 0.834 166 D CB 0.898 41.901 40.800 0.339 0.000 1.194 166 D HN 0.416 nan 8.370 nan 0.000 0.481 167 R N 3.297 123.877 120.500 0.134 0.000 2.974 167 R HA -0.192 4.148 4.340 -0.000 0.000 0.258 167 R C -0.502 175.784 176.300 -0.024 0.000 0.892 167 R CA 0.750 56.873 56.100 0.040 0.000 0.664 167 R CB -1.812 28.524 30.300 0.062 0.000 1.478 167 R HN 0.904 nan 8.270 nan 0.000 0.498 168 D N 1.008 121.295 120.400 -0.187 0.000 2.916 168 D HA -0.227 4.413 4.640 -0.000 0.000 0.209 168 D C -0.538 175.686 176.300 -0.127 0.000 1.255 168 D CA 1.934 55.673 54.000 -0.434 0.000 0.627 168 D CB -0.333 40.200 40.800 -0.444 0.000 0.959 168 D HN 0.543 nan 8.370 nan 0.000 0.393 169 D N -0.315 120.138 120.400 0.089 0.000 2.964 169 D HA 0.278 4.918 4.640 -0.000 0.000 0.234 169 D C -0.889 175.611 176.300 0.332 0.000 1.223 169 D CA -0.763 53.340 54.000 0.173 0.000 0.889 169 D CB 0.881 41.738 40.800 0.095 0.000 1.609 169 D HN 0.140 nan 8.370 nan 0.000 0.523 170 R N 2.740 123.440 120.500 0.334 0.000 2.234 170 R HA 0.386 4.726 4.340 -0.000 0.000 0.324 170 R C 0.648 176.998 176.300 0.084 0.000 1.054 170 R CA -0.346 55.871 56.100 0.195 0.000 0.912 170 R CB 1.322 31.656 30.300 0.056 0.000 1.030 170 R HN 0.430 nan 8.270 nan 0.000 0.455 171 V N 5.372 125.331 119.914 0.075 0.000 3.379 171 V HA 0.312 4.432 4.120 -0.000 0.000 0.249 171 V C -0.603 175.602 176.094 0.184 0.000 1.184 171 V CA 0.267 62.627 62.300 0.101 0.000 1.106 171 V CB 0.289 32.161 31.823 0.081 0.000 0.826 171 V HN 0.780 nan 8.190 nan 0.000 0.465 172 W N -0.623 120.620 121.300 -0.096 0.000 3.707 172 W HA 0.669 5.329 4.660 -0.000 0.000 0.294 172 W C -0.863 175.579 176.519 -0.128 0.000 1.248 172 W CA 0.075 57.370 57.345 -0.083 0.000 1.217 172 W CB 1.392 30.812 29.460 -0.068 0.000 1.306 172 W HN -0.067 nan 8.180 nan 0.000 0.532 173 S N 0.562 115.428 115.700 -1.389 0.000 2.900 173 S HA 0.572 5.042 4.470 -0.000 0.000 0.320 173 S C 0.530 174.069 174.600 -1.768 0.000 1.130 173 S CA 0.033 57.495 58.200 -1.230 0.000 0.863 173 S CB 1.716 64.528 63.200 -0.646 0.000 1.295 173 S HN 0.507 nan 8.310 nan 0.000 0.596 174 T N -0.910 113.007 114.554 -1.062 0.000 2.955 174 T HA 0.282 4.632 4.350 -0.000 0.000 0.251 174 T C -0.304 174.193 174.700 -0.338 0.000 1.002 174 T CA -0.166 61.458 62.100 -0.793 0.000 0.970 174 T CB -0.210 68.012 68.868 -1.077 0.000 1.091 174 T HN 0.611 nan 8.240 nan 0.000 0.495 175 N N 1.980 120.470 118.700 -0.350 0.000 2.725 175 N HA -0.103 4.637 4.740 -0.000 0.000 0.256 175 N C -0.756 174.693 175.510 -0.101 0.000 1.087 175 N CA 0.874 53.810 53.050 -0.190 0.000 0.690 175 N CB -1.714 36.704 38.487 -0.114 0.000 0.891 175 N HN 0.508 nan 8.380 nan 0.000 0.553 181 T N -1.989 112.570 114.554 0.008 0.000 3.312 181 T HA 0.274 4.624 4.350 -0.000 0.000 0.266 181 T C 1.027 175.738 174.700 0.018 0.000 0.849 181 T CA 1.530 63.636 62.100 0.011 0.000 0.897 181 T CB 0.021 68.895 68.868 0.010 0.000 1.251 181 T HN 1.543 nan 8.240 nan 0.000 0.564 182 G N 1.694 110.506 108.800 0.021 0.000 4.828 182 G HA2 0.432 4.392 3.960 -0.000 0.000 0.294 182 G HA3 0.432 4.392 3.960 -0.000 0.000 0.294 182 G C 0.207 175.128 174.900 0.034 0.000 1.288 182 G CA -0.246 44.874 45.100 0.034 0.000 0.987 182 G HN 0.618 nan 8.290 nan 0.000 0.587 183 c N 1.320 119.933 118.600 0.021 0.000 2.539 183 c HA 0.837 5.407 4.570 -0.000 0.000 0.392 183 c C 0.798 174.885 174.090 -0.005 0.000 1.269 183 c CA -1.350 54.983 56.329 0.007 0.000 2.250 183 c CB 0.704 43.219 42.510 0.008 0.000 2.584 183 c HN 0.677 nan 8.230 nan 0.000 0.589 184 R N 1.983 122.456 120.500 -0.046 0.000 3.024 184 R HA 0.927 5.267 4.340 -0.000 0.000 0.224 184 R C -0.939 175.309 176.300 -0.086 0.000 1.490 184 R CA -0.531 55.494 56.100 -0.126 0.000 1.057 184 R CB 0.799 30.938 30.300 -0.269 0.000 1.723 184 R HN 1.079 nan 8.270 nan 0.000 0.520 185 A N -0.119 122.633 122.820 -0.112 0.000 2.530 185 A HA 0.499 4.819 4.320 -0.000 0.000 0.297 185 A C -0.917 176.634 177.584 -0.055 0.000 1.059 185 A CA -0.237 51.764 52.037 -0.060 0.000 0.782 185 A CB 1.004 19.960 19.000 -0.072 0.000 1.301 185 A HN 0.977 nan 8.150 nan 0.000 0.394 186 V N -0.421 119.493 119.914 0.001 0.000 3.226 186 V HA 0.955 5.075 4.120 -0.000 0.000 0.304 186 V C -1.650 174.466 176.094 0.036 0.000 1.336 186 V CA -0.860 61.441 62.300 0.000 0.000 1.066 186 V CB 1.709 33.527 31.823 -0.008 0.000 1.087 186 V HN 2.062 nan 8.190 nan 0.000 0.451 187 L N 1.109 122.360 121.223 0.046 0.000 2.438 187 L HA 0.728 5.068 4.340 -0.000 0.000 0.270 187 L C -0.312 176.565 176.870 0.011 0.000 0.972 187 L CA -0.144 54.731 54.840 0.058 0.000 0.831 187 L CB 1.866 44.005 42.059 0.133 0.000 1.273 187 L HN 1.060 nan 8.230 nan 0.000 0.405 188 Q N 5.237 124.999 119.800 -0.063 0.000 2.454 188 Q HA 0.309 4.649 4.340 -0.000 0.000 0.247 188 Q C -1.834 174.065 176.000 -0.169 0.000 1.028 188 Q CA -0.605 55.131 55.803 -0.113 0.000 0.910 188 Q CB 1.122 29.784 28.738 -0.127 0.000 1.276 188 Q HN 0.542 nan 8.270 nan 0.000 0.489 189 P HA -0.076 nan 4.420 nan 0.000 0.238 189 P C -1.305 175.921 177.300 -0.124 0.000 1.175 189 P CA 1.157 64.202 63.100 -0.092 0.000 0.757 189 P CB -0.127 31.545 31.700 -0.046 0.000 0.839 190 N N -3.367 115.180 118.700 -0.255 0.000 3.565 190 N HA 0.208 4.948 4.740 -0.000 0.000 0.139 190 N C 0.491 175.488 175.510 -0.854 0.000 1.179 190 N CA 0.204 52.990 53.050 -0.441 0.000 1.876 190 N CB -0.785 37.604 38.487 -0.163 0.000 1.640 190 N HN -0.028 nan 8.380 nan 0.000 0.702 191 G N 0.349 108.322 108.800 -1.378 0.000 2.175 191 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.244 191 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.244 191 G C -0.175 174.537 174.900 -0.313 0.000 0.982 191 G CA 0.121 44.761 45.100 -0.766 0.000 0.641 191 G HN 0.783 nan 8.290 nan 0.000 0.527 192 R N -0.012 120.325 120.500 -0.272 0.000 2.494 192 R HA 0.693 5.033 4.340 -0.000 0.000 0.305 192 R C -0.199 176.050 176.300 -0.085 0.000 0.959 192 R CA -1.049 54.941 56.100 -0.183 0.000 0.864 192 R CB 0.835 31.010 30.300 -0.208 0.000 1.159 192 R HN 0.119 nan 8.270 nan 0.000 0.446 193 M N 3.710 123.308 119.600 -0.005 0.000 2.200 193 M HA 0.251 4.731 4.480 -0.000 0.000 0.355 193 M C -1.541 174.917 176.300 0.263 0.000 1.283 193 M CA 0.479 55.877 55.300 0.163 0.000 1.124 193 M CB 0.025 32.744 32.600 0.197 0.000 1.625 193 M HN 0.710 nan 8.290 nan 0.000 0.463 194 D N 2.737 123.317 120.400 0.300 0.000 2.415 194 D HA -0.010 4.630 4.640 -0.000 0.000 0.128 194 D C -0.972 175.450 176.300 0.203 0.000 0.781 194 D CA -0.062 54.067 54.000 0.216 0.000 1.249 194 D CB 0.061 40.906 40.800 0.075 0.000 4.942 194 D HN 0.447 nan 8.370 nan 0.000 0.685 195 V N 3.207 123.243 119.914 0.204 0.000 3.330 195 V HA 0.223 4.343 4.120 -0.000 0.000 0.309 195 V C 0.200 176.342 176.094 0.079 0.000 1.481 195 V CA -0.005 62.377 62.300 0.137 0.000 1.068 195 V CB 0.027 31.898 31.823 0.080 0.000 0.935 195 V HN 0.558 nan 8.190 nan 0.000 0.453 196 L N 2.598 123.856 121.223 0.060 0.000 4.305 196 L HA -0.169 4.171 4.340 -0.000 0.000 0.522 196 L C 0.633 177.509 176.870 0.010 0.000 0.928 196 L CA 1.615 56.468 54.840 0.022 0.000 0.590 196 L CB -0.987 41.074 42.059 0.003 0.000 0.860 196 L HN 0.428 nan 8.230 nan 0.000 1.016 197 T N 4.738 119.299 114.554 0.013 0.000 2.727 197 T HA 0.098 4.448 4.350 -0.000 0.000 0.295 197 T C 1.505 176.212 174.700 0.011 0.000 0.915 197 T CA 0.146 62.254 62.100 0.013 0.000 1.066 197 T CB 0.137 69.012 68.868 0.011 0.000 0.891 197 T HN 0.737 nan 8.240 nan 0.000 0.516 198 N N 3.865 122.573 118.700 0.013 0.000 2.403 198 N HA -0.301 4.439 4.740 -0.000 0.000 0.203 198 N C 1.003 176.521 175.510 0.013 0.000 0.983 198 N CA 1.603 54.663 53.050 0.016 0.000 0.931 198 N CB -0.199 38.298 38.487 0.017 0.000 0.975 198 N HN 0.732 nan 8.380 nan 0.000 0.470 199 Q N -1.757 118.048 119.800 0.009 0.000 2.185 199 Q HA 0.178 4.518 4.340 -0.000 0.000 0.234 199 Q C -0.767 175.235 176.000 0.004 0.000 0.819 199 Q CA -0.244 55.562 55.803 0.006 0.000 0.961 199 Q CB 0.569 29.310 28.738 0.005 0.000 1.140 199 Q HN 0.322 nan 8.270 nan 0.000 0.492 200 N N 0.546 119.248 118.700 0.003 0.000 3.535 200 N HA -0.086 4.654 4.740 -0.000 0.000 0.261 200 N C -1.324 174.184 175.510 -0.003 0.000 1.045 200 N CA 0.456 53.506 53.050 -0.000 0.000 0.674 200 N CB -1.336 37.151 38.487 -0.001 0.000 1.194 200 N HN 0.196 nan 8.380 nan 0.000 0.596 201 I N -0.272 120.297 120.570 -0.001 0.000 2.846 201 I HA 0.682 4.852 4.170 -0.000 0.000 0.307 201 I C 0.537 176.654 176.117 0.001 0.000 1.053 201 I CA -1.162 60.136 61.300 -0.003 0.000 1.050 201 I CB 2.018 40.018 38.000 0.000 0.000 1.239 201 I HN 0.252 nan 8.210 nan 0.000 0.439 202 A N 3.459 126.276 122.820 -0.005 0.000 2.621 202 A HA 0.340 4.660 4.320 -0.000 0.000 0.329 202 A C 0.690 178.289 177.584 0.025 0.000 1.458 202 A CA -0.260 51.780 52.037 0.004 0.000 1.052 202 A CB 0.481 19.463 19.000 -0.031 0.000 1.142 202 A HN 0.633 nan 8.150 nan 0.000 0.523 203 V N 2.495 122.444 119.914 0.058 0.000 2.759 203 V HA -0.001 4.119 4.120 -0.000 0.000 0.256 203 V C 0.614 176.814 176.094 0.177 0.000 1.080 203 V CA 1.825 64.174 62.300 0.081 0.000 1.101 203 V CB -0.579 31.279 31.823 0.058 0.000 0.698 203 V HN 0.862 nan 8.190 nan 0.000 0.477 204 W N -1.745 119.530 121.300 -0.042 0.000 3.003 204 W HA 0.555 5.215 4.660 0.000 0.000 0.362 204 W C -1.050 175.432 176.519 -0.062 0.000 1.213 204 W CA -0.006 57.312 57.345 -0.045 0.000 1.157 204 W CB 1.555 30.993 29.460 -0.037 0.000 1.493 204 W HN -0.206 nan 8.180 nan 0.000 0.589 205 T N 1.016 114.770 114.554 -1.333 0.000 3.486 205 T HA 0.148 4.498 4.350 -0.000 0.000 0.375 205 T C 0.650 174.169 174.700 -1.968 0.000 1.459 205 T CA 0.180 61.441 62.100 -1.399 0.000 1.151 205 T CB 0.569 69.061 68.868 -0.626 0.000 1.336 205 T HN 0.888 nan 8.240 nan 0.000 0.477 206 S N 3.542 118.418 115.700 -1.372 0.000 2.392 206 S HA 0.180 4.650 4.470 -0.000 0.000 0.225 206 S C 1.857 176.012 174.600 -0.742 0.000 1.041 206 S CA 2.117 59.710 58.200 -1.012 0.000 1.100 206 S CB -0.976 61.698 63.200 -0.878 0.000 1.029 206 S HN 2.368 nan 8.310 nan 0.000 0.424 207 G N 0.535 109.044 108.800 -0.485 0.000 2.367 207 G HA2 -0.092 3.868 3.960 -0.000 0.000 0.181 207 G HA3 -0.092 3.868 3.960 -0.000 0.000 0.181 207 G C -0.448 174.343 174.900 -0.182 0.000 1.000 207 G CA -0.073 44.850 45.100 -0.295 0.000 0.693 207 G HN 0.640 nan 8.290 nan 0.000 0.480 208 N N 0.587 119.193 118.700 -0.158 0.000 2.321 208 N HA 0.702 5.441 4.740 -0.000 0.000 0.299 208 N C -0.447 175.010 175.510 -0.088 0.000 1.048 208 N CA 0.030 53.031 53.050 -0.081 0.000 0.836 208 N CB 1.943 40.425 38.487 -0.008 0.000 1.269 208 N HN 0.224 nan 8.380 nan 0.000 0.486 209 S N 0.717 116.381 115.700 -0.060 0.000 2.704 209 S HA 0.851 5.321 4.470 -0.000 0.000 0.305 209 S C -0.328 174.266 174.600 -0.010 0.000 1.107 209 S CA -0.460 57.701 58.200 -0.066 0.000 0.993 209 S CB 1.281 64.438 63.200 -0.071 0.000 1.110 209 S HN 0.781 nan 8.310 nan 0.000 0.534 210 R N 0.238 120.751 120.500 0.022 0.000 2.756 210 R HA 0.534 4.874 4.340 -0.000 0.000 0.273 210 R C -0.512 175.866 176.300 0.129 0.000 1.030 210 R CA -0.104 56.054 56.100 0.098 0.000 0.887 210 R CB 0.374 30.764 30.300 0.151 0.000 1.274 210 R HN 0.750 nan 8.270 nan 0.000 0.461 211 S N 0.228 116.000 115.700 0.119 0.000 2.589 211 S HA 0.361 4.831 4.470 -0.000 0.000 0.256 211 S C 0.025 174.707 174.600 0.136 0.000 1.383 211 S CA 0.084 58.341 58.200 0.096 0.000 0.983 211 S CB 0.012 63.258 63.200 0.076 0.000 0.908 211 S HN 0.887 nan 8.310 nan 0.000 0.572 212 A N 1.021 123.893 122.820 0.087 0.000 2.328 212 A HA 0.720 5.040 4.320 -0.000 0.000 0.284 212 A C 0.733 178.391 177.584 0.123 0.000 1.160 212 A CA 0.172 52.260 52.037 0.086 0.000 0.818 212 A CB -0.086 18.930 19.000 0.027 0.000 1.087 212 A HN 1.583 nan 8.150 nan 0.000 0.504 213 G N 1.499 110.419 108.800 0.199 0.000 2.529 213 G HA2 0.478 4.438 3.960 -0.000 0.000 0.238 213 G HA3 0.478 4.438 3.960 -0.000 0.000 0.238 213 G C -1.170 173.769 174.900 0.064 0.000 1.207 213 G CA -0.888 44.277 45.100 0.108 0.000 0.928 213 G HN 0.712 nan 8.290 nan 0.000 0.495 214 R N -0.174 120.302 120.500 -0.041 0.000 2.393 214 R HA 0.601 4.941 4.340 -0.000 0.000 0.310 214 R C -1.258 174.901 176.300 -0.235 0.000 0.968 214 R CA -0.359 55.573 56.100 -0.279 0.000 0.867 214 R CB 1.595 31.649 30.300 -0.410 0.000 1.124 214 R HN 0.535 nan 8.270 nan 0.000 0.450 215 Y N 0.483 120.558 120.300 -0.375 0.000 2.650 215 Y HA 0.657 5.207 4.550 -0.000 0.000 0.331 215 Y C 0.008 175.742 175.900 -0.277 0.000 1.082 215 Y CA -0.980 56.971 58.100 -0.247 0.000 1.171 215 Y CB 2.182 40.609 38.460 -0.055 0.000 1.326 215 Y HN 0.150 nan 8.280 nan 0.000 0.513 216 V N 0.952 120.886 119.914 0.033 0.000 3.048 216 V HA 0.294 4.414 4.120 -0.000 0.000 0.303 216 V C -1.737 174.534 176.094 0.295 0.000 1.214 216 V CA -1.164 61.203 62.300 0.113 0.000 0.984 216 V CB 2.614 34.351 31.823 -0.143 0.000 1.054 216 V HN 0.586 nan 8.190 nan 0.000 0.430 217 F N 3.862 123.930 119.950 0.196 0.000 2.508 217 F HA 0.873 5.400 4.527 -0.000 0.000 0.325 217 F C -0.886 175.043 175.800 0.215 0.000 1.090 217 F CA -0.430 57.696 58.000 0.210 0.000 0.945 217 F CB 1.879 40.976 39.000 0.162 0.000 1.156 217 F HN 0.258 nan 8.300 nan 0.000 0.463 218 V N 6.415 126.527 119.914 0.331 0.000 2.711 218 V HA 0.208 4.328 4.120 -0.000 0.000 0.304 218 V C -1.022 175.315 176.094 0.404 0.000 1.097 218 V CA -0.846 61.711 62.300 0.429 0.000 0.906 218 V CB 1.671 33.716 31.823 0.370 0.000 1.015 218 V HN 0.721 nan 8.190 nan 0.000 0.427 219 L N 4.985 126.447 121.223 0.398 0.000 2.515 219 L HA 0.383 4.723 4.340 -0.000 0.000 0.281 219 L C 0.450 177.480 176.870 0.267 0.000 1.131 219 L CA 0.835 55.867 54.840 0.320 0.000 0.905 219 L CB 0.309 42.543 42.059 0.293 0.000 1.246 219 L HN 0.749 nan 8.230 nan 0.000 0.463 220 Q N 5.952 125.848 119.800 0.159 0.000 2.471 220 Q HA 0.217 4.557 4.340 -0.000 0.000 0.223 220 Q C -1.554 174.562 176.000 0.193 0.000 1.045 220 Q CA -0.950 54.927 55.803 0.124 0.000 0.956 220 Q CB 0.419 29.111 28.738 -0.076 0.000 1.249 220 Q HN 0.501 nan 8.270 nan 0.000 0.549 221 P HA 0.009 nan 4.420 nan 0.000 0.245 221 P C -0.904 176.496 177.300 0.167 0.000 1.212 221 P CA 0.680 63.912 63.100 0.221 0.000 0.774 221 P CB 0.334 32.101 31.700 0.112 0.000 0.999 222 D N -0.516 119.896 120.400 0.018 0.000 2.427 222 D HA 0.146 4.786 4.640 -0.000 0.000 0.224 222 D C 0.617 176.851 176.300 -0.109 0.000 1.157 222 D CA -0.275 53.712 54.000 -0.022 0.000 0.828 222 D CB -0.222 40.511 40.800 -0.111 0.000 0.974 222 D HN -0.059 nan 8.370 nan 0.000 0.498 223 R N -0.211 120.086 120.500 -0.339 0.000 3.946 223 R HA -0.240 4.100 4.340 -0.000 0.000 0.329 223 R C 0.721 176.835 176.300 -0.310 0.000 1.209 223 R CA 0.721 56.485 56.100 -0.560 0.000 0.909 223 R CB -1.986 28.069 30.300 -0.407 0.000 1.355 223 R HN 0.440 nan 8.270 nan 0.000 0.539 224 N N 0.599 119.159 118.700 -0.233 0.000 2.273 224 N HA 0.226 4.966 4.740 -0.000 0.000 0.259 224 N C -0.627 174.732 175.510 -0.251 0.000 1.320 224 N CA 0.555 53.466 53.050 -0.232 0.000 0.931 224 N CB 0.258 38.626 38.487 -0.198 0.000 1.075 224 N HN 0.029 nan 8.380 nan 0.000 0.433 225 L N -1.953 119.127 121.223 -0.238 0.000 0.933 225 L HA 0.108 4.448 4.340 -0.000 0.000 0.418 225 L C -1.303 175.241 176.870 -0.543 0.000 1.003 225 L CA 0.209 54.891 54.840 -0.264 0.000 1.179 225 L CB -1.886 40.066 42.059 -0.178 0.000 1.177 225 L HN 0.565 nan 8.230 nan 0.000 0.671 226 A N 3.292 125.779 122.820 -0.556 0.000 2.604 226 A HA 0.978 5.298 4.320 -0.000 0.000 0.295 226 A C -1.146 176.088 177.584 -0.583 0.000 1.067 226 A CA -0.132 51.555 52.037 -0.582 0.000 0.683 226 A CB 1.995 20.718 19.000 -0.462 0.000 1.281 226 A HN 1.820 nan 8.150 nan 0.000 0.407 227 I N 0.615 120.884 120.570 -0.501 0.000 2.447 227 I HA 0.707 4.877 4.170 -0.000 0.000 0.287 227 I C -1.724 174.239 176.117 -0.256 0.000 1.023 227 I CA -0.658 60.497 61.300 -0.242 0.000 1.083 227 I CB 1.123 39.133 38.000 0.017 0.000 1.245 227 I HN 0.685 nan 8.210 nan 0.000 0.434 228 Y N 5.624 125.928 120.300 0.006 0.000 2.354 228 Y HA 0.844 5.394 4.550 0.000 0.000 0.322 228 Y C 0.998 176.801 175.900 -0.162 0.000 1.253 228 Y CA 0.170 58.238 58.100 -0.052 0.000 1.272 228 Y CB 1.790 40.253 38.460 0.005 0.000 1.255 228 Y HN 0.779 nan 8.280 nan 0.000 0.500 229 G N -0.912 107.736 108.800 -0.253 0.000 2.488 229 G HA2 0.485 4.445 3.960 -0.000 0.000 0.301 229 G HA3 0.485 4.445 3.960 -0.000 0.000 0.301 229 G C -0.295 174.262 174.900 -0.570 0.000 1.339 229 G CA -0.027 44.475 45.100 -0.997 0.000 0.803 229 G HN 1.161 nan 8.290 nan 0.000 0.482 230 G N -0.672 107.798 108.800 -0.549 0.000 2.575 230 G HA2 0.443 4.403 3.960 -0.000 0.000 0.267 230 G HA3 0.443 4.403 3.960 -0.000 0.000 0.267 230 G C 0.381 175.199 174.900 -0.137 0.000 1.264 230 G CA 1.656 46.665 45.100 -0.151 0.000 0.935 230 G HN 2.909 nan 8.290 nan 0.000 0.568 231 A N -3.679 119.128 122.820 -0.023 0.000 1.724 231 A HA 0.601 4.921 4.320 -0.000 0.000 0.238 231 A C -0.054 177.522 177.584 -0.013 0.000 0.903 231 A CA 0.786 52.838 52.037 0.026 0.000 0.652 231 A CB -0.097 18.972 19.000 0.116 0.000 0.679 231 A HN 2.108 nan 8.150 nan 0.000 0.326 232 L N 0.974 122.179 121.223 -0.030 0.000 2.675 232 L HA 0.720 5.060 4.340 -0.000 0.000 0.178 232 L C 0.496 177.428 176.870 0.103 0.000 1.135 232 L CA 1.399 56.261 54.840 0.036 0.000 0.855 232 L CB -0.266 41.851 42.059 0.098 0.000 1.235 232 L HN 0.907 nan 8.230 nan 0.000 0.499 233 W N -0.977 120.236 121.300 -0.145 0.000 3.021 233 W HA 0.538 5.198 4.660 -0.000 0.000 0.337 233 W C -0.913 175.500 176.519 -0.176 0.000 1.171 233 W CA -0.140 57.128 57.345 -0.128 0.000 1.060 233 W CB 1.214 30.607 29.460 -0.111 0.000 1.472 233 W HN 0.049 nan 8.180 nan 0.000 0.594 234 T N 0.773 114.578 114.554 -1.248 0.000 2.893 234 T HA 0.359 4.709 4.350 -0.000 0.000 0.337 234 T C -0.439 173.294 174.700 -1.612 0.000 1.587 234 T CA -0.029 61.371 62.100 -1.167 0.000 1.066 234 T CB 0.134 68.652 68.868 -0.584 0.000 1.414 234 T HN 0.740 nan 8.240 nan 0.000 0.488 235 T N 0.000 113.818 114.554 -1.227 0.000 3.816 235 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 235 T CA 0.000 61.577 62.100 -0.871 0.000 1.349 235 T CB 0.000 68.162 68.868 -1.176 0.000 0.612 235 T HN 0.000 nan 8.240 nan 0.000 0.658