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 1qcq_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSSSKRIAKE LSDLERDPPT SCSAGPVGDD LYHWQASIMG PADSPYAGGV DATA SEQUENCE FFLSIHFPTD YPFKPPKISF TTKIYHPNIN ANGNICLDIL KDQWSPALTL DATA SEQUENCE SKVLLSICSL LTDANPDDPL VPEIAHIYKT DRPKYEATAR EWTKKYAV 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 0.000 176.358 176.300 0.097 0.000 1.140 1 M CA 0.000 55.354 55.300 0.090 0.000 0.988 1 M CB 0.000 32.639 32.600 0.066 0.000 1.302 2 S N -0.318 115.449 115.700 0.113 0.000 2.425 2 S HA 0.006 4.476 4.470 -0.000 0.000 0.225 2 S C 1.697 176.395 174.600 0.164 0.000 1.024 2 S CA 1.836 60.116 58.200 0.134 0.000 0.951 2 S CB -0.089 63.204 63.200 0.155 0.000 0.796 2 S HN 0.613 nan 8.310 nan 0.000 0.498 3 S N 0.542 116.360 115.700 0.198 0.000 2.371 3 S HA -0.009 4.461 4.470 -0.000 0.000 0.224 3 S C 1.986 176.696 174.600 0.183 0.000 1.029 3 S CA 1.660 60.014 58.200 0.257 0.000 0.978 3 S CB -0.524 62.880 63.200 0.341 0.000 0.833 3 S HN 0.611 nan 8.310 nan 0.000 0.466 4 S N 1.374 117.184 115.700 0.183 0.000 2.387 4 S HA 0.052 4.522 4.470 -0.000 0.000 0.226 4 S C 1.848 176.461 174.600 0.022 0.000 1.026 4 S CA 0.809 59.070 58.200 0.103 0.000 0.972 4 S CB -0.225 63.066 63.200 0.152 0.000 0.814 4 S HN 0.513 nan 8.310 nan 0.000 0.477 5 K N 0.743 121.172 120.400 0.049 0.000 2.167 5 K HA 0.083 4.403 4.320 -0.000 0.000 0.203 5 K C 2.342 178.952 176.600 0.017 0.000 1.052 5 K CA 0.583 56.889 56.287 0.031 0.000 0.956 5 K CB -0.068 32.458 32.500 0.042 0.000 0.735 5 K HN 0.024 nan 8.250 nan 0.000 0.451 6 R N 1.936 122.453 120.500 0.029 0.000 2.092 6 R HA -0.018 4.322 4.340 -0.000 0.000 0.231 6 R C 1.738 178.030 176.300 -0.014 0.000 1.119 6 R CA 1.369 57.483 56.100 0.023 0.000 0.970 6 R CB -0.565 29.761 30.300 0.042 0.000 0.864 6 R HN 0.150 nan 8.270 nan 0.000 0.440 7 I N 0.312 120.811 120.570 -0.119 0.000 2.353 7 I HA -0.117 4.053 4.170 -0.000 0.000 0.248 7 I C 2.239 178.300 176.117 -0.094 0.000 1.119 7 I CA 1.101 62.208 61.300 -0.322 0.000 1.417 7 I CB -0.399 37.173 38.000 -0.714 0.000 1.078 7 I HN 0.268 nan 8.210 nan 0.000 0.421 8 A N 0.625 123.415 122.820 -0.050 0.000 1.933 8 A HA -0.219 4.101 4.320 -0.000 0.000 0.218 8 A C 2.404 180.005 177.584 0.027 0.000 1.175 8 A CA 1.478 53.519 52.037 0.006 0.000 0.628 8 A CB -0.400 18.600 19.000 -0.001 0.000 0.814 8 A HN 0.202 nan 8.150 nan 0.000 0.444 9 K N 0.133 120.544 120.400 0.019 0.000 2.002 9 K HA -0.146 4.174 4.320 -0.000 0.000 0.209 9 K C 1.845 178.475 176.600 0.050 0.000 1.048 9 K CA 1.796 58.100 56.287 0.027 0.000 0.930 9 K CB -0.339 32.172 32.500 0.019 0.000 0.714 9 K HN 0.654 nan 8.250 nan 0.000 0.438 10 E N 0.860 121.097 120.200 0.062 0.000 2.110 10 E HA -0.180 4.170 4.350 -0.000 0.000 0.193 10 E C 2.132 178.850 176.600 0.198 0.000 0.988 10 E CA 0.712 57.178 56.400 0.109 0.000 0.804 10 E CB -0.088 29.658 29.700 0.077 0.000 0.745 10 E HN 0.267 nan 8.360 nan 0.000 0.458 11 L N 0.613 121.985 121.223 0.248 0.000 2.027 11 L HA -0.183 4.157 4.340 -0.000 0.000 0.206 11 L C 2.650 179.559 176.870 0.065 0.000 1.074 11 L CA 1.175 56.137 54.840 0.204 0.000 0.745 11 L CB -0.256 41.870 42.059 0.110 0.000 0.898 11 L HN 0.126 nan 8.230 nan 0.000 0.433 12 S N -0.348 115.381 115.700 0.049 0.000 2.370 12 S HA -0.230 4.240 4.470 -0.000 0.000 0.226 12 S C 1.572 176.189 174.600 0.028 0.000 1.033 12 S CA 1.704 59.918 58.200 0.022 0.000 1.011 12 S CB -0.293 62.918 63.200 0.018 0.000 0.852 12 S HN 0.483 nan 8.310 nan 0.000 0.457 13 D N 0.642 121.069 120.400 0.045 0.000 2.182 13 D HA -0.063 4.577 4.640 -0.000 0.000 0.201 13 D C 1.731 178.056 176.300 0.042 0.000 0.986 13 D CA 0.826 54.851 54.000 0.041 0.000 0.847 13 D CB -0.176 40.654 40.800 0.050 0.000 0.942 13 D HN 0.333 nan 8.370 nan 0.000 0.467 14 L N 0.537 121.793 121.223 0.054 0.000 2.127 14 L HA 0.002 4.342 4.340 -0.000 0.000 0.203 14 L C 2.164 179.040 176.870 0.011 0.000 1.080 14 L CA 0.920 55.785 54.840 0.043 0.000 0.768 14 L CB -0.730 41.369 42.059 0.067 0.000 0.924 14 L HN -0.043 nan 8.230 nan 0.000 0.444 15 E N -0.663 119.535 120.200 -0.004 0.000 2.455 15 E HA -0.195 4.154 4.350 -0.000 0.000 0.202 15 E C 1.866 178.460 176.600 -0.011 0.000 1.045 15 E CA 0.765 57.153 56.400 -0.021 0.000 0.872 15 E CB 0.252 29.934 29.700 -0.030 0.000 0.792 15 E HN 0.402 nan 8.360 nan 0.000 0.542 16 R N -0.339 120.161 120.500 0.000 0.000 2.006 16 R HA 0.118 4.458 4.340 -0.000 0.000 0.181 16 R C -0.052 176.251 176.300 0.005 0.000 1.617 16 R CA 0.060 56.161 56.100 0.002 0.000 1.276 16 R CB 0.194 30.498 30.300 0.006 0.000 1.107 16 R HN 0.020 nan 8.270 nan 0.000 0.474 17 D N 3.764 124.170 120.400 0.011 0.000 2.422 17 D HA 0.193 4.833 4.640 -0.000 0.000 0.227 17 D C -2.339 173.970 176.300 0.015 0.000 1.190 17 D CA -1.086 52.921 54.000 0.012 0.000 0.905 17 D CB 1.212 42.021 40.800 0.015 0.000 1.034 17 D HN 0.021 nan 8.370 nan 0.000 0.507 18 P HA 0.221 nan 4.420 nan 0.000 0.286 18 P C -2.037 175.272 177.300 0.015 0.000 1.269 18 P CA -1.153 61.954 63.100 0.011 0.000 0.787 18 P CB 0.414 32.116 31.700 0.003 0.000 0.920 19 P HA 0.057 nan 4.420 nan 0.000 0.274 19 P C 0.501 177.810 177.300 0.016 0.000 1.260 19 P CA -0.105 63.008 63.100 0.021 0.000 0.793 19 P CB 0.562 32.279 31.700 0.028 0.000 1.048 20 T N -2.988 111.576 114.554 0.017 0.000 2.898 20 T HA -0.051 4.299 4.350 -0.000 0.000 0.241 20 T C 1.812 176.521 174.700 0.014 0.000 1.024 20 T CA 1.145 63.254 62.100 0.015 0.000 1.174 20 T CB -1.209 67.669 68.868 0.018 0.000 0.873 20 T HN 0.488 nan 8.240 nan 0.000 0.422 21 S N 0.315 116.026 115.700 0.019 0.000 2.503 21 S HA 0.201 4.670 4.470 -0.000 0.000 0.217 21 S C 1.155 175.761 174.600 0.010 0.000 0.999 21 S CA -0.202 58.010 58.200 0.019 0.000 0.914 21 S CB -1.031 62.189 63.200 0.034 0.000 0.782 21 S HN 0.821 nan 8.310 nan 0.000 0.520 22 C N 1.340 120.646 119.300 0.011 0.000 2.362 22 C HA 0.822 5.282 4.460 -0.000 0.000 0.363 22 C C 0.006 174.995 174.990 -0.002 0.000 1.220 22 C CA -0.248 58.772 59.018 0.004 0.000 2.379 22 C CB 1.250 29.001 27.740 0.018 0.000 2.351 22 C HN 0.434 nan 8.230 nan 0.000 0.582 23 S N 1.892 117.585 115.700 -0.010 0.000 2.584 23 S HA 0.680 5.149 4.470 -0.000 0.000 0.282 23 S C -0.884 173.715 174.600 -0.001 0.000 1.138 23 S CA 0.339 58.533 58.200 -0.010 0.000 0.987 23 S CB 0.513 63.697 63.200 -0.027 0.000 1.137 23 S HN 1.988 nan 8.310 nan 0.000 0.457 24 A N 2.814 125.645 122.820 0.019 0.000 2.572 24 A HA 1.050 5.370 4.320 -0.000 0.000 0.295 24 A C 0.034 177.556 177.584 -0.104 0.000 1.072 24 A CA -0.215 51.850 52.037 0.046 0.000 0.691 24 A CB 1.411 20.534 19.000 0.205 0.000 1.291 24 A HN 1.718 nan 8.150 nan 0.000 0.404 25 G N 0.103 108.737 108.800 -0.276 0.000 2.451 25 G HA2 0.670 4.630 3.960 -0.000 0.000 0.292 25 G HA3 0.670 4.630 3.960 -0.000 0.000 0.292 25 G C -3.528 170.796 174.900 -0.959 0.000 1.427 25 G CA -0.676 43.933 45.100 -0.818 0.000 0.792 25 G HN 0.594 nan 8.290 nan 0.000 0.498 26 P HA 0.369 nan 4.420 nan 0.000 0.272 26 P C -0.265 176.819 177.300 -0.359 0.000 1.230 26 P CA -0.218 62.431 63.100 -0.750 0.000 0.788 26 P CB 1.486 32.859 31.700 -0.545 0.000 0.949 27 V N 2.011 121.765 119.914 -0.266 0.000 2.348 27 V HA 0.506 4.626 4.120 -0.000 0.000 0.270 27 V C 1.204 177.235 176.094 -0.105 0.000 1.037 27 V CA 0.946 63.116 62.300 -0.218 0.000 0.872 27 V CB -0.247 31.362 31.823 -0.357 0.000 1.002 27 V HN 1.127 nan 8.190 nan 0.000 0.464 28 G N 5.340 114.090 108.800 -0.083 0.000 2.509 28 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.259 28 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.259 28 G C 0.019 174.893 174.900 -0.044 0.000 1.169 28 G CA 0.305 45.382 45.100 -0.038 0.000 0.953 28 G HN 0.610 nan 8.290 nan 0.000 0.563 29 D N 1.094 121.490 120.400 -0.006 0.000 2.593 29 D HA 0.291 4.931 4.640 -0.000 0.000 0.241 29 D C -0.171 176.158 176.300 0.047 0.000 1.257 29 D CA -0.009 53.990 54.000 -0.001 0.000 0.828 29 D CB 0.381 41.185 40.800 0.007 0.000 1.049 29 D HN 0.325 nan 8.370 nan 0.000 0.490 30 D N 1.289 121.733 120.400 0.074 0.000 2.393 30 D HA -0.000 4.639 4.640 -0.000 0.000 0.232 30 D C 1.089 177.515 176.300 0.210 0.000 1.192 30 D CA -0.467 53.635 54.000 0.171 0.000 0.882 30 D CB 0.943 41.870 40.800 0.212 0.000 1.038 30 D HN -0.054 nan 8.370 nan 0.000 0.499 31 L N 4.470 125.819 121.223 0.211 0.000 2.549 31 L HA -0.027 4.313 4.340 -0.000 0.000 0.229 31 L C 0.554 177.490 176.870 0.109 0.000 1.158 31 L CA 1.382 56.316 54.840 0.158 0.000 0.842 31 L CB -0.468 41.575 42.059 -0.027 0.000 0.952 31 L HN 0.471 nan 8.230 nan 0.000 0.452 32 Y N -2.851 117.641 120.300 0.319 0.000 2.467 32 Y HA 0.238 4.788 4.550 -0.000 0.000 0.250 32 Y C 0.278 176.387 175.900 0.348 0.000 1.155 32 Y CA -0.432 57.858 58.100 0.316 0.000 1.249 32 Y CB 0.203 38.786 38.460 0.204 0.000 1.146 32 Y HN 0.176 nan 8.280 nan 0.000 0.524 33 H N -0.559 118.714 119.070 0.337 0.000 2.887 33 H HA 0.278 4.834 4.556 0.000 0.000 0.300 33 H C -1.469 174.019 175.328 0.267 0.000 1.038 33 H CA -1.555 54.518 56.048 0.041 0.000 1.352 33 H CB -0.071 29.647 29.762 -0.074 0.000 1.473 33 H HN -0.053 nan 8.280 nan 0.000 0.503 34 W N 2.668 123.859 121.300 -0.181 0.000 2.485 34 W HA 0.552 5.212 4.660 0.000 0.000 0.364 34 W C -0.116 176.241 176.519 -0.270 0.000 1.171 34 W CA -0.671 56.555 57.345 -0.199 0.000 1.304 34 W CB 1.035 30.485 29.460 -0.016 0.000 1.335 34 W HN 0.565 nan 8.180 nan 0.000 0.643 35 Q N 0.897 120.721 119.800 0.041 0.000 2.397 35 Q HA 0.752 5.091 4.340 -0.000 0.000 0.275 35 Q C -1.399 174.656 176.000 0.091 0.000 1.090 35 Q CA -0.642 55.185 55.803 0.040 0.000 0.809 35 Q CB 2.491 31.229 28.738 -0.000 0.000 1.362 35 Q HN 0.579 nan 8.270 nan 0.000 0.431 36 A N 1.279 124.157 122.820 0.097 0.000 2.594 36 A HA 0.847 5.167 4.320 -0.000 0.000 0.291 36 A C -1.468 176.079 177.584 -0.061 0.000 1.105 36 A CA -0.297 51.761 52.037 0.035 0.000 0.694 36 A CB 1.989 20.999 19.000 0.017 0.000 1.291 36 A HN 0.789 nan 8.150 nan 0.000 0.410 37 S N -0.174 115.413 115.700 -0.188 0.000 2.540 37 S HA 0.834 5.304 4.470 -0.000 0.000 0.275 37 S C -0.648 173.821 174.600 -0.218 0.000 1.123 37 S CA -0.361 57.567 58.200 -0.452 0.000 0.907 37 S CB 1.085 63.748 63.200 -0.895 0.000 1.081 37 S HN 1.808 nan 8.310 nan 0.000 0.476 38 I N -1.338 119.155 120.570 -0.127 0.000 2.994 38 I HA 0.732 4.901 4.170 -0.000 0.000 0.306 38 I C -1.485 174.705 176.117 0.121 0.000 1.195 38 I CA -1.515 59.792 61.300 0.012 0.000 1.001 38 I CB 2.030 40.063 38.000 0.055 0.000 1.244 38 I HN 0.551 nan 8.210 nan 0.000 0.437 39 M N 2.639 122.313 119.600 0.124 0.000 2.423 39 M HA 0.551 5.031 4.480 -0.000 0.000 0.335 39 M C 0.437 176.911 176.300 0.291 0.000 1.177 39 M CA 0.045 55.448 55.300 0.171 0.000 1.038 39 M CB 1.689 34.342 32.600 0.089 0.000 1.641 39 M HN 0.778 nan 8.290 nan 0.000 0.455 40 G N 2.717 111.787 108.800 0.450 0.000 2.441 40 G HA2 0.414 4.374 3.960 -0.000 0.000 0.243 40 G HA3 0.414 4.374 3.960 -0.000 0.000 0.243 40 G C -2.654 172.404 174.900 0.262 0.000 1.281 40 G CA -0.978 44.393 45.100 0.452 0.000 0.854 40 G HN 0.401 nan 8.290 nan 0.000 0.560 41 P HA 0.106 nan 4.420 nan 0.000 0.269 41 P C 0.865 178.253 177.300 0.146 0.000 1.217 41 P CA 0.426 63.617 63.100 0.152 0.000 0.783 41 P CB 0.787 32.572 31.700 0.141 0.000 0.898 42 A N 2.318 125.202 122.820 0.106 0.000 1.930 42 A HA -0.141 4.179 4.320 -0.000 0.000 0.217 42 A C 1.000 178.633 177.584 0.082 0.000 1.175 42 A CA 1.763 53.852 52.037 0.087 0.000 0.627 42 A CB -1.120 17.918 19.000 0.064 0.000 0.815 42 A HN 0.649 nan 8.150 nan 0.000 0.443 43 D N 0.131 120.582 120.400 0.085 0.000 2.881 43 D HA 0.233 4.873 4.640 -0.000 0.000 0.240 43 D C 0.064 176.424 176.300 0.100 0.000 1.249 43 D CA 0.449 54.495 54.000 0.077 0.000 0.839 43 D CB -0.598 40.243 40.800 0.068 0.000 1.042 43 D HN 0.287 nan 8.370 nan 0.000 0.475 44 S N -1.333 114.437 115.700 0.117 0.000 2.588 44 S HA 0.541 5.011 4.470 -0.000 0.000 0.275 44 S C -2.508 172.120 174.600 0.047 0.000 1.130 44 S CA -1.220 57.066 58.200 0.144 0.000 0.855 44 S CB 2.529 65.900 63.200 0.285 0.000 1.116 44 S HN -0.137 nan 8.310 nan 0.000 0.472 45 P HA 0.061 nan 4.420 nan 0.000 0.247 45 P C -0.127 176.959 177.300 -0.356 0.000 1.225 45 P CA 0.657 63.582 63.100 -0.292 0.000 0.768 45 P CB -0.498 30.933 31.700 -0.450 0.000 1.020 46 Y N -0.497 119.897 120.300 0.157 0.000 2.507 46 Y HA 0.426 4.975 4.550 -0.000 0.000 0.254 46 Y C 1.459 177.528 175.900 0.281 0.000 1.171 46 Y CA -0.748 57.518 58.100 0.277 0.000 1.238 46 Y CB -0.267 38.333 38.460 0.234 0.000 1.148 46 Y HN -0.113 nan 8.280 nan 0.000 0.525 47 A N 0.825 123.799 122.820 0.257 0.000 2.567 47 A HA 0.356 4.676 4.320 -0.000 0.000 0.240 47 A C 1.681 179.358 177.584 0.155 0.000 1.053 47 A CA 1.185 53.336 52.037 0.190 0.000 0.755 47 A CB -0.772 18.297 19.000 0.115 0.000 0.978 47 A HN 0.962 nan 8.150 nan 0.000 0.507 48 G N 1.838 110.719 108.800 0.135 0.000 2.284 48 G HA2 -0.062 3.898 3.960 -0.000 0.000 0.247 48 G HA3 -0.062 3.898 3.960 -0.000 0.000 0.247 48 G C 1.084 176.007 174.900 0.039 0.000 1.012 48 G CA 0.571 45.717 45.100 0.077 0.000 0.618 48 G HN 2.075 nan 8.290 nan 0.000 0.521 49 G N -0.693 108.144 108.800 0.061 0.000 2.594 49 G HA2 0.550 4.510 3.960 -0.000 0.000 0.243 49 G HA3 0.550 4.510 3.960 -0.000 0.000 0.243 49 G C -0.251 174.406 174.900 -0.404 0.000 1.229 49 G CA 0.445 45.436 45.100 -0.182 0.000 0.843 49 G HN 1.087 nan 8.290 nan 0.000 0.578 50 V N 1.275 120.821 119.914 -0.614 0.000 2.407 50 V HA 0.430 4.550 4.120 -0.000 0.000 0.291 50 V C -0.975 174.731 176.094 -0.647 0.000 1.018 50 V CA -0.518 61.498 62.300 -0.473 0.000 0.842 50 V CB 0.891 32.592 31.823 -0.204 0.000 0.996 50 V HN 0.517 nan 8.190 nan 0.000 0.426 51 F N 4.354 124.290 119.950 -0.023 0.000 2.458 51 F HA 0.651 5.178 4.527 -0.000 0.000 0.336 51 F C -0.274 175.450 175.800 -0.126 0.000 1.114 51 F CA -0.754 57.308 58.000 0.102 0.000 0.987 51 F CB 1.372 40.561 39.000 0.314 0.000 1.130 51 F HN 0.276 nan 8.300 nan 0.000 0.458 52 F N 4.107 124.228 119.950 0.284 0.000 2.415 52 F HA 0.492 5.019 4.527 -0.001 0.000 0.348 52 F C -0.400 175.440 175.800 0.066 0.000 1.119 52 F CA -0.733 57.347 58.000 0.134 0.000 1.069 52 F CB 1.051 40.112 39.000 0.102 0.000 1.124 52 F HN 0.092 nan 8.300 nan 0.000 0.472 53 L N 2.353 123.612 121.223 0.059 0.000 2.331 53 L HA 0.446 4.786 4.340 -0.000 0.000 0.275 53 L C 0.019 176.904 176.870 0.024 0.000 1.022 53 L CA -0.475 54.297 54.840 -0.113 0.000 0.812 53 L CB 1.711 43.580 42.059 -0.316 0.000 1.257 53 L HN 0.500 nan 8.230 nan 0.000 0.435 54 S N 2.813 118.532 115.700 0.032 0.000 2.475 54 S HA 0.769 5.239 4.470 -0.000 0.000 0.298 54 S C -0.571 174.053 174.600 0.039 0.000 1.119 54 S CA -0.458 57.810 58.200 0.114 0.000 1.085 54 S CB 0.649 63.972 63.200 0.204 0.000 1.028 54 S HN 0.416 nan 8.310 nan 0.000 0.489 55 I N 4.113 124.684 120.570 0.000 0.000 2.466 55 I HA 0.355 4.525 4.170 -0.000 0.000 0.289 55 I C -1.176 174.743 176.117 -0.329 0.000 1.026 55 I CA -0.630 60.550 61.300 -0.199 0.000 1.078 55 I CB 1.890 39.695 38.000 -0.325 0.000 1.249 55 I HN 0.667 nan 8.210 nan 0.000 0.429 56 H N 5.531 124.419 119.070 -0.303 0.000 2.646 56 H HA 0.441 4.997 4.556 -0.000 0.000 0.328 56 H C -1.079 174.016 175.328 -0.390 0.000 0.998 56 H CA -0.339 55.580 56.048 -0.216 0.000 1.225 56 H CB 1.123 30.809 29.762 -0.125 0.000 1.457 56 H HN 0.314 nan 8.280 nan 0.000 0.505 57 F N 5.255 125.145 119.950 -0.102 0.000 2.427 57 F HA 0.227 4.754 4.527 -0.000 0.000 0.352 57 F C -1.633 174.186 175.800 0.032 0.000 1.100 57 F CA -1.933 55.931 58.000 -0.226 0.000 1.191 57 F CB 0.665 39.398 39.000 -0.445 0.000 1.128 57 F HN 0.399 nan 8.300 nan 0.000 0.533 58 P HA -0.028 nan 4.420 nan 0.000 0.272 58 P C 0.549 178.009 177.300 0.266 0.000 1.223 58 P CA -0.099 63.104 63.100 0.170 0.000 0.784 58 P CB 1.141 32.913 31.700 0.121 0.000 0.923 59 T N 0.047 114.691 114.554 0.151 0.000 2.929 59 T HA -0.113 4.236 4.350 -0.000 0.000 0.271 59 T C 0.856 175.676 174.700 0.201 0.000 1.085 59 T CA 1.607 63.777 62.100 0.117 0.000 1.125 59 T CB -0.735 68.132 68.868 -0.003 0.000 0.874 59 T HN 0.557 nan 8.240 nan 0.000 0.494 60 D N -0.306 120.221 120.400 0.212 0.000 2.491 60 D HA 0.036 4.675 4.640 -0.000 0.000 0.228 60 D C 0.094 176.606 176.300 0.354 0.000 1.183 60 D CA -0.630 53.515 54.000 0.242 0.000 0.827 60 D CB -0.874 40.028 40.800 0.170 0.000 0.989 60 D HN 0.433 nan 8.370 nan 0.000 0.494 61 Y N 2.606 123.042 120.300 0.226 0.000 2.397 61 Y HA 0.212 4.762 4.550 -0.000 0.000 0.335 61 Y C -1.571 174.448 175.900 0.198 0.000 1.213 61 Y CA -1.792 56.422 58.100 0.190 0.000 1.391 61 Y CB 1.172 39.731 38.460 0.165 0.000 1.293 61 Y HN -0.147 nan 8.280 nan 0.000 0.557 62 P HA 0.048 nan 4.420 nan 0.000 0.253 62 P C -0.016 177.053 177.300 -0.386 0.000 1.459 62 P CA 0.537 63.001 63.100 -1.059 0.000 0.908 62 P CB -0.375 30.674 31.700 -1.085 0.000 1.470 63 F N 0.049 120.038 119.950 0.065 0.000 2.797 63 F HA 0.237 4.764 4.527 -0.000 0.000 0.302 63 F C 1.130 177.067 175.800 0.228 0.000 1.130 63 F CA 0.465 58.557 58.000 0.153 0.000 1.387 63 F CB 0.173 39.218 39.000 0.075 0.000 1.107 63 F HN -0.162 nan 8.300 nan 0.000 0.577 64 K N 0.856 121.412 120.400 0.260 0.000 2.468 64 K HA 0.362 4.682 4.320 -0.000 0.000 0.252 64 K C -2.810 173.599 176.600 -0.318 0.000 0.932 64 K CA -2.791 53.536 56.287 0.067 0.000 0.794 64 K CB 1.683 34.241 32.500 0.097 0.000 1.241 64 K HN -0.347 nan 8.250 nan 0.000 0.428 65 P HA 0.127 nan 4.420 nan 0.000 0.270 65 P C -2.576 174.346 177.300 -0.631 0.000 1.223 65 P CA -0.954 61.312 63.100 -1.391 0.000 0.785 65 P CB 0.076 31.194 31.700 -0.971 0.000 0.923 66 P HA 0.236 nan 4.420 nan 0.000 0.279 66 P C -0.449 176.614 177.300 -0.396 0.000 1.252 66 P CA -0.390 62.395 63.100 -0.525 0.000 0.811 66 P CB 0.749 31.976 31.700 -0.788 0.000 1.035 67 K N 2.477 122.688 120.400 -0.315 0.000 2.267 67 K HA 0.429 4.749 4.320 -0.000 0.000 0.282 67 K C -0.206 176.287 176.600 -0.178 0.000 1.078 67 K CA -0.460 55.713 56.287 -0.190 0.000 0.903 67 K CB 0.038 32.471 32.500 -0.112 0.000 1.111 67 K HN 0.507 nan 8.250 nan 0.000 0.475 68 I N 1.866 122.341 120.570 -0.158 0.000 2.382 68 I HA 0.139 4.309 4.170 -0.000 0.000 0.286 68 I C 0.166 176.234 176.117 -0.080 0.000 1.002 68 I CA -0.468 60.744 61.300 -0.146 0.000 1.135 68 I CB 1.847 39.733 38.000 -0.190 0.000 1.288 68 I HN 0.321 nan 8.210 nan 0.000 0.448 69 S N 5.428 121.103 115.700 -0.041 0.000 2.568 69 S HA 0.614 5.084 4.470 -0.000 0.000 0.302 69 S C -0.863 173.756 174.600 0.031 0.000 1.082 69 S CA -0.407 57.811 58.200 0.031 0.000 1.009 69 S CB 1.072 64.308 63.200 0.060 0.000 1.069 69 S HN 0.307 nan 8.310 nan 0.000 0.500 70 F N 2.266 122.236 119.950 0.033 0.000 2.411 70 F HA 0.321 4.848 4.527 -0.000 0.000 0.355 70 F C 1.663 177.523 175.800 0.100 0.000 1.117 70 F CA -0.019 58.018 58.000 0.061 0.000 1.139 70 F CB 1.553 40.569 39.000 0.027 0.000 1.120 70 F HN 0.619 nan 8.300 nan 0.000 0.493 71 T N 1.352 116.117 114.554 0.352 0.000 2.851 71 T HA -0.041 4.309 4.350 -0.000 0.000 0.262 71 T C 0.814 175.693 174.700 0.298 0.000 1.043 71 T CA 0.957 63.224 62.100 0.278 0.000 1.140 71 T CB -0.076 68.949 68.868 0.261 0.000 0.872 71 T HN 0.474 nan 8.240 nan 0.000 0.446 72 T N 2.883 117.695 114.554 0.431 0.000 2.899 72 T HA 0.204 4.553 4.350 -0.000 0.000 0.295 72 T C 0.189 175.053 174.700 0.272 0.000 1.033 72 T CA -0.430 61.903 62.100 0.388 0.000 1.084 72 T CB 0.683 69.879 68.868 0.546 0.000 0.979 72 T HN -0.106 nan 8.240 nan 0.000 0.532 73 K N 2.480 122.961 120.400 0.135 0.000 2.297 73 K HA 0.428 4.748 4.320 -0.000 0.000 0.286 73 K C -0.433 176.324 176.600 0.261 0.000 1.053 73 K CA -0.111 56.178 56.287 0.003 0.000 0.940 73 K CB 0.621 32.759 32.500 -0.603 0.000 1.019 73 K HN 0.561 nan 8.250 nan 0.000 0.475 74 I N 2.589 123.294 120.570 0.226 0.000 2.730 74 I HA 0.226 4.396 4.170 -0.000 0.000 0.298 74 I C -1.423 174.805 176.117 0.185 0.000 1.089 74 I CA -1.177 60.255 61.300 0.219 0.000 1.041 74 I CB 1.787 39.585 38.000 -0.337 0.000 1.235 74 I HN 0.520 nan 8.210 nan 0.000 0.423 75 Y N 6.485 126.788 120.300 0.005 0.000 2.700 75 Y HA 0.450 5.000 4.550 -0.000 0.000 0.333 75 Y C -1.115 174.813 175.900 0.047 0.000 1.036 75 Y CA -0.112 57.778 58.100 -0.350 0.000 1.287 75 Y CB 0.071 37.968 38.460 -0.938 0.000 1.132 75 Y HN 0.580 nan 8.280 nan 0.000 0.510 76 H N 6.307 125.270 119.070 -0.178 0.000 2.894 76 H HA 0.341 4.897 4.556 -0.000 0.000 0.367 76 H C -2.197 173.016 175.328 -0.192 0.000 1.144 76 H CA -2.186 53.838 56.048 -0.041 0.000 1.180 76 H CB 2.646 32.308 29.762 -0.167 0.000 1.758 76 H HN 0.259 nan 8.280 nan 0.000 0.541 77 P HA -0.092 nan 4.420 nan 0.000 0.226 77 P C 0.038 177.221 177.300 -0.194 0.000 1.153 77 P CA 0.993 63.872 63.100 -0.368 0.000 0.777 77 P CB 0.575 31.941 31.700 -0.556 0.000 0.794 78 N N -0.382 118.318 118.700 0.001 0.000 2.230 78 N HA 0.198 4.938 4.740 -0.000 0.000 0.202 78 N C 0.451 175.998 175.510 0.061 0.000 1.119 78 N CA 0.171 53.267 53.050 0.077 0.000 0.851 78 N CB 0.963 39.537 38.487 0.144 0.000 0.990 78 N HN 0.295 nan 8.380 nan 0.000 0.497 79 I N 1.081 121.671 120.570 0.033 0.000 2.533 79 I HA 0.201 4.371 4.170 -0.000 0.000 0.290 79 I C -0.025 176.062 176.117 -0.051 0.000 1.056 79 I CA -0.924 60.353 61.300 -0.038 0.000 1.057 79 I CB 2.012 39.903 38.000 -0.183 0.000 1.240 79 I HN 0.013 nan 8.210 nan 0.000 0.423 80 N N 4.123 122.810 118.700 -0.023 0.000 2.566 80 N HA 0.531 5.271 4.740 -0.000 0.000 0.299 80 N C 0.984 176.502 175.510 0.014 0.000 1.277 80 N CA -0.622 52.419 53.050 -0.015 0.000 0.965 80 N CB 1.152 39.637 38.487 -0.004 0.000 1.142 80 N HN 0.561 nan 8.380 nan 0.000 0.596 81 A N -0.101 122.739 122.820 0.032 0.000 2.015 81 A HA -0.114 4.206 4.320 -0.000 0.000 0.219 81 A C 1.422 179.034 177.584 0.048 0.000 1.163 81 A CA 1.238 53.309 52.037 0.057 0.000 0.646 81 A CB -1.007 18.029 19.000 0.060 0.000 0.806 81 A HN 0.776 nan 8.150 nan 0.000 0.448 82 N N -1.420 117.305 118.700 0.041 0.000 2.336 82 N HA 0.308 5.047 4.740 -0.000 0.000 0.189 82 N C 0.973 176.526 175.510 0.072 0.000 1.113 82 N CA 0.908 53.985 53.050 0.045 0.000 0.858 82 N CB 0.440 38.944 38.487 0.028 0.000 0.970 82 N HN 0.563 nan 8.380 nan 0.000 0.471 83 G N -0.179 108.674 108.800 0.089 0.000 2.157 83 G HA2 -0.261 3.698 3.960 -0.000 0.000 0.239 83 G HA3 -0.261 3.698 3.960 -0.000 0.000 0.239 83 G C -0.334 174.664 174.900 0.163 0.000 0.982 83 G CA -0.513 44.687 45.100 0.167 0.000 0.650 83 G HN 0.242 nan 8.290 nan 0.000 0.527 84 N N 0.381 119.132 118.700 0.084 0.000 2.518 84 N HA 0.481 5.221 4.740 -0.000 0.000 0.266 84 N C 0.337 175.887 175.510 0.067 0.000 1.196 84 N CA 0.426 53.511 53.050 0.058 0.000 0.947 84 N CB 0.806 39.307 38.487 0.022 0.000 1.098 84 N HN 0.418 nan 8.380 nan 0.000 0.450 85 I N 0.551 121.156 120.570 0.058 0.000 2.406 85 I HA 0.200 4.370 4.170 -0.000 0.000 0.290 85 I C -0.060 176.069 176.117 0.020 0.000 0.999 85 I CA -0.795 60.537 61.300 0.053 0.000 1.124 85 I CB 1.874 39.920 38.000 0.077 0.000 1.289 85 I HN 0.299 nan 8.210 nan 0.000 0.441 86 C N 7.811 127.119 119.300 0.013 0.000 2.192 86 C HA 0.610 5.070 4.460 -0.000 0.000 0.337 86 C C -0.324 174.672 174.990 0.010 0.000 1.103 86 C CA -0.221 58.801 59.018 0.006 0.000 1.581 86 C CB -0.967 26.771 27.740 -0.003 0.000 2.070 86 C HN 0.592 nan 8.230 nan 0.000 0.485 87 L N 6.754 127.986 121.223 0.015 0.000 2.410 87 L HA 0.475 4.815 4.340 -0.000 0.000 0.270 87 L C 1.080 177.972 176.870 0.036 0.000 0.983 87 L CA 0.053 54.907 54.840 0.023 0.000 0.822 87 L CB 1.452 43.525 42.059 0.023 0.000 1.285 87 L HN 0.759 nan 8.230 nan 0.000 0.409 88 D N 4.119 124.541 120.400 0.036 0.000 2.126 88 D HA -0.298 4.342 4.640 -0.000 0.000 0.190 88 D C 1.488 177.836 176.300 0.081 0.000 1.001 88 D CA 2.492 56.520 54.000 0.046 0.000 0.841 88 D CB -0.592 40.228 40.800 0.033 0.000 0.949 88 D HN 0.690 nan 8.370 nan 0.000 0.446 89 I N -2.632 117.998 120.570 0.099 0.000 3.334 89 I HA 0.076 4.246 4.170 -0.000 0.000 0.282 89 I C 1.685 177.980 176.117 0.296 0.000 1.313 89 I CA 0.428 61.835 61.300 0.178 0.000 1.396 89 I CB -0.334 37.756 38.000 0.150 0.000 1.054 89 I HN -0.084 nan 8.210 nan 0.000 0.495 90 L N 0.338 121.659 121.223 0.163 0.000 2.607 90 L HA 0.282 4.622 4.340 -0.000 0.000 0.228 90 L C 1.497 178.400 176.870 0.055 0.000 1.123 90 L CA 0.304 55.194 54.840 0.083 0.000 0.890 90 L CB 0.017 42.078 42.059 0.004 0.000 1.103 90 L HN 0.338 nan 8.230 nan 0.000 0.468 91 K N -0.811 119.658 120.400 0.116 0.000 3.157 91 K HA 0.097 4.417 4.320 -0.000 0.000 0.309 91 K C 0.375 177.054 176.600 0.132 0.000 1.183 91 K CA -0.395 55.947 56.287 0.091 0.000 1.198 91 K CB 0.264 32.793 32.500 0.048 0.000 3.317 91 K HN -0.214 nan 8.250 nan 0.000 1.071 92 D N 1.439 121.892 120.400 0.088 0.000 2.311 92 D HA -0.130 4.509 4.640 -0.000 0.000 0.212 92 D C 0.663 177.012 176.300 0.082 0.000 0.972 92 D CA 1.279 55.325 54.000 0.077 0.000 0.887 92 D CB 0.267 41.096 40.800 0.047 0.000 0.915 92 D HN 0.313 nan 8.370 nan 0.000 0.497 93 Q N -0.721 119.139 119.800 0.099 0.000 2.175 93 Q HA 0.053 4.393 4.340 -0.000 0.000 0.225 93 Q C 0.109 176.157 176.000 0.080 0.000 0.837 93 Q CA -0.465 55.377 55.803 0.065 0.000 1.032 93 Q CB 0.803 29.564 28.738 0.037 0.000 1.137 93 Q HN 0.320 nan 8.270 nan 0.000 0.483 94 W N 1.399 122.695 121.300 -0.006 0.000 2.150 94 W HA 0.310 4.970 4.660 -0.000 0.000 0.341 94 W C -0.333 176.169 176.519 -0.028 0.000 1.276 94 W CA 0.599 57.937 57.345 -0.012 0.000 1.238 94 W CB 1.300 30.760 29.460 0.001 0.000 1.128 94 W HN -0.008 nan 8.180 nan 0.000 0.581 95 S N 5.156 119.949 115.700 -1.512 0.000 2.548 95 S HA 0.297 4.767 4.470 -0.000 0.000 0.278 95 S C -2.187 171.674 174.600 -1.232 0.000 1.150 95 S CA -1.131 56.463 58.200 -1.009 0.000 0.907 95 S CB 1.947 64.828 63.200 -0.531 0.000 1.108 95 S HN 0.234 nan 8.310 nan 0.000 0.459 96 P HA -0.049 nan 4.420 nan 0.000 0.219 96 P C 1.237 178.236 177.300 -0.501 0.000 1.144 96 P CA 1.667 64.395 63.100 -0.619 0.000 0.806 96 P CB 0.032 31.346 31.700 -0.643 0.000 0.771 97 A N -1.676 120.873 122.820 -0.451 0.000 2.119 97 A HA -0.001 4.319 4.320 -0.000 0.000 0.217 97 A C 1.062 178.463 177.584 -0.305 0.000 1.153 97 A CA 0.556 52.408 52.037 -0.309 0.000 0.692 97 A CB -0.873 17.983 19.000 -0.241 0.000 0.799 97 A HN 0.140 nan 8.150 nan 0.000 0.458 98 L N 0.248 121.183 121.223 -0.479 0.000 2.421 98 L HA 0.406 4.746 4.340 -0.000 0.000 0.263 98 L C 0.794 177.590 176.870 -0.123 0.000 1.122 98 L CA -0.331 54.291 54.840 -0.363 0.000 0.804 98 L CB 1.413 43.114 42.059 -0.597 0.000 1.150 98 L HN 0.353 nan 8.230 nan 0.000 0.457 99 T N -2.106 112.479 114.554 0.052 0.000 2.910 99 T HA 0.330 4.680 4.350 -0.000 0.000 0.287 99 T C 0.447 175.304 174.700 0.262 0.000 1.050 99 T CA -0.810 61.403 62.100 0.189 0.000 1.011 99 T CB 1.512 70.445 68.868 0.108 0.000 1.195 99 T HN 0.408 nan 8.240 nan 0.000 0.540 100 L N 1.454 122.827 121.223 0.251 0.000 2.056 100 L HA 0.014 4.354 4.340 -0.000 0.000 0.207 100 L C 2.725 179.668 176.870 0.123 0.000 1.078 100 L CA 2.617 57.560 54.840 0.171 0.000 0.749 100 L CB -0.994 41.132 42.059 0.111 0.000 0.901 100 L HN 0.928 nan 8.230 nan 0.000 0.433 101 S N -1.286 114.487 115.700 0.123 0.000 2.399 101 S HA -0.241 4.229 4.470 -0.000 0.000 0.231 101 S C 2.097 176.739 174.600 0.071 0.000 1.022 101 S CA 1.284 59.539 58.200 0.092 0.000 0.983 101 S CB -0.491 62.761 63.200 0.087 0.000 0.803 101 S HN 0.378 nan 8.310 nan 0.000 0.480 102 K N 1.113 121.560 120.400 0.078 0.000 2.155 102 K HA 0.199 4.519 4.320 -0.000 0.000 0.203 102 K C 1.864 178.504 176.600 0.068 0.000 1.052 102 K CA 0.964 57.286 56.287 0.058 0.000 0.948 102 K CB -0.642 31.883 32.500 0.040 0.000 0.728 102 K HN 0.311 nan 8.250 nan 0.000 0.448 103 V N 0.586 120.560 119.914 0.101 0.000 2.453 103 V HA -0.182 3.938 4.120 -0.000 0.000 0.247 103 V C 1.888 178.000 176.094 0.030 0.000 1.048 103 V CA 1.060 63.414 62.300 0.090 0.000 1.049 103 V CB -0.363 31.526 31.823 0.109 0.000 0.672 103 V HN 0.195 nan 8.190 nan 0.000 0.457 104 L N -0.763 120.474 121.223 0.023 0.000 2.046 104 L HA -0.114 4.226 4.340 -0.000 0.000 0.208 104 L C 2.301 179.173 176.870 0.004 0.000 1.077 104 L CA 1.628 56.466 54.840 -0.003 0.000 0.747 104 L CB -1.230 40.836 42.059 0.011 0.000 0.896 104 L HN 0.213 nan 8.230 nan 0.000 0.432 105 L N -0.816 120.419 121.223 0.020 0.000 1.994 105 L HA -0.196 4.143 4.340 -0.000 0.000 0.208 105 L C 2.496 179.375 176.870 0.016 0.000 1.071 105 L CA 1.650 56.502 54.840 0.020 0.000 0.745 105 L CB -1.209 40.865 42.059 0.024 0.000 0.892 105 L HN 0.297 nan 8.230 nan 0.000 0.431 106 S N -0.178 115.533 115.700 0.018 0.000 2.419 106 S HA -0.131 4.339 4.470 -0.000 0.000 0.235 106 S C 1.946 176.547 174.600 0.002 0.000 1.019 106 S CA 1.030 59.240 58.200 0.016 0.000 0.982 106 S CB -0.128 63.088 63.200 0.026 0.000 0.789 106 S HN 0.361 nan 8.310 nan 0.000 0.490 107 I N 0.311 120.875 120.570 -0.010 0.000 2.277 107 I HA -0.134 4.036 4.170 -0.000 0.000 0.243 107 I C 2.356 178.449 176.117 -0.040 0.000 1.094 107 I CA 0.491 61.770 61.300 -0.034 0.000 1.393 107 I CB -0.504 37.465 38.000 -0.052 0.000 1.078 107 I HN 0.316 nan 8.210 nan 0.000 0.417 108 C N 0.497 119.788 119.300 -0.016 0.000 2.401 108 C HA -0.190 4.270 4.460 -0.000 0.000 0.276 108 C C 3.249 178.244 174.990 0.009 0.000 1.233 108 C CA 1.625 60.643 59.018 0.001 0.000 1.753 108 C CB -0.877 26.877 27.740 0.024 0.000 2.029 108 C HN 0.497 nan 8.230 nan 0.000 0.478 109 S N 0.159 115.867 115.700 0.014 0.000 2.387 109 S HA -0.112 4.358 4.470 -0.000 0.000 0.226 109 S C 1.622 176.243 174.600 0.035 0.000 1.026 109 S CA 0.915 59.134 58.200 0.032 0.000 0.972 109 S CB -0.356 62.861 63.200 0.030 0.000 0.814 109 S HN 0.552 nan 8.310 nan 0.000 0.477 110 L N 1.884 123.106 121.223 -0.002 0.000 2.131 110 L HA 0.039 4.379 4.340 -0.000 0.000 0.210 110 L C 1.786 178.664 176.870 0.013 0.000 1.092 110 L CA 1.554 56.391 54.840 -0.005 0.000 0.759 110 L CB -0.514 41.499 42.059 -0.077 0.000 0.903 110 L HN 0.286 nan 8.230 nan 0.000 0.435 111 L N -1.634 119.535 121.223 -0.090 0.000 2.156 111 L HA -0.124 4.216 4.340 -0.000 0.000 0.208 111 L C 2.174 179.202 176.870 0.263 0.000 1.095 111 L CA 1.331 56.138 54.840 -0.055 0.000 0.770 111 L CB -0.992 40.903 42.059 -0.273 0.000 0.914 111 L HN 0.251 nan 8.230 nan 0.000 0.439 112 T N -1.574 113.086 114.554 0.178 0.000 2.851 112 T HA -0.031 4.319 4.350 -0.000 0.000 0.262 112 T C 0.392 175.213 174.700 0.202 0.000 1.043 112 T CA 0.821 63.037 62.100 0.192 0.000 1.140 112 T CB 0.030 68.973 68.868 0.125 0.000 0.872 112 T HN 0.219 nan 8.240 nan 0.000 0.446 113 D N 1.386 121.888 120.400 0.171 0.000 2.375 113 D HA 0.552 5.192 4.640 -0.000 0.000 0.259 113 D C -0.157 176.218 176.300 0.126 0.000 1.235 113 D CA -0.276 53.814 54.000 0.150 0.000 0.924 113 D CB 1.287 42.146 40.800 0.099 0.000 1.143 113 D HN 0.279 nan 8.370 nan 0.000 0.529 114 A N 2.075 124.963 122.820 0.113 0.000 2.339 114 A HA 0.125 4.444 4.320 -0.000 0.000 0.272 114 A C 0.478 177.981 177.584 -0.135 0.000 1.182 114 A CA -0.152 51.852 52.037 -0.054 0.000 0.819 114 A CB 0.348 18.965 19.000 -0.638 0.000 1.115 114 A HN 0.590 nan 8.150 nan 0.000 0.512 115 N N -0.111 118.461 118.700 -0.213 0.000 2.609 115 N HA 0.257 4.997 4.740 -0.000 0.000 0.268 115 N C -2.346 173.021 175.510 -0.238 0.000 1.106 115 N CA -1.526 51.431 53.050 -0.156 0.000 0.823 115 N CB 1.655 40.104 38.487 -0.065 0.000 1.263 115 N HN 0.317 nan 8.380 nan 0.000 0.533 116 P HA -0.027 nan 4.420 nan 0.000 0.234 116 P C -0.112 177.121 177.300 -0.113 0.000 1.167 116 P CA 0.796 63.757 63.100 -0.231 0.000 0.763 116 P CB 0.399 32.029 31.700 -0.118 0.000 0.835 117 D N -0.102 120.248 120.400 -0.083 0.000 2.349 117 D HA -0.001 4.639 4.640 -0.000 0.000 0.215 117 D C 0.027 176.297 176.300 -0.050 0.000 1.016 117 D CA 0.650 54.620 54.000 -0.050 0.000 0.870 117 D CB 0.088 40.869 40.800 -0.031 0.000 0.917 117 D HN 0.193 nan 8.370 nan 0.000 0.524 118 D N 1.271 121.631 120.400 -0.068 0.000 2.943 118 D HA 0.107 4.747 4.640 -0.000 0.000 0.347 118 D C -2.225 174.032 176.300 -0.072 0.000 1.305 118 D CA -1.363 52.604 54.000 -0.054 0.000 0.870 118 D CB 0.938 41.713 40.800 -0.041 0.000 1.081 118 D HN 0.094 nan 8.370 nan 0.000 0.492 119 P HA -0.055 nan 4.420 nan 0.000 0.248 119 P C 1.073 178.333 177.300 -0.067 0.000 1.550 119 P CA -0.276 62.773 63.100 -0.085 0.000 1.252 119 P CB 0.341 32.000 31.700 -0.068 0.000 1.869 120 L N 3.807 124.991 121.223 -0.066 0.000 2.362 120 L HA -0.019 4.321 4.340 -0.000 0.000 0.219 120 L C 0.435 177.273 176.870 -0.054 0.000 1.134 120 L CA 1.385 56.197 54.840 -0.047 0.000 0.807 120 L CB 0.243 42.281 42.059 -0.035 0.000 0.927 120 L HN 0.008 nan 8.230 nan 0.000 0.447 121 V N -0.065 119.802 119.914 -0.078 0.000 2.501 121 V HA 0.255 4.375 4.120 -0.000 0.000 0.277 121 V C -1.730 174.315 176.094 -0.082 0.000 1.004 121 V CA -0.821 61.429 62.300 -0.083 0.000 0.862 121 V CB 1.296 33.042 31.823 -0.129 0.000 1.035 121 V HN -0.039 nan 8.190 nan 0.000 0.448 122 P HA -0.154 nan 4.420 nan 0.000 0.216 122 P C 1.556 178.856 177.300 0.000 0.000 1.150 122 P CA 1.196 64.276 63.100 -0.034 0.000 0.837 122 P CB 0.607 32.287 31.700 -0.034 0.000 0.786 123 E N -0.126 120.077 120.200 0.005 0.000 2.051 123 E HA -0.161 4.189 4.350 -0.000 0.000 0.192 123 E C 1.888 178.517 176.600 0.047 0.000 0.991 123 E CA 1.065 57.497 56.400 0.052 0.000 0.799 123 E CB -0.473 29.259 29.700 0.053 0.000 0.748 123 E HN 0.141 nan 8.360 nan 0.000 0.449 124 I N 0.856 121.388 120.570 -0.064 0.000 2.493 124 I HA -0.213 3.957 4.170 -0.000 0.000 0.254 124 I C 2.494 178.578 176.117 -0.055 0.000 1.160 124 I CA 0.767 61.987 61.300 -0.132 0.000 1.445 124 I CB -0.309 37.428 38.000 -0.438 0.000 1.086 124 I HN 0.191 nan 8.210 nan 0.000 0.433 125 A N -0.056 122.724 122.820 -0.066 0.000 1.897 125 A HA -0.242 4.078 4.320 -0.000 0.000 0.215 125 A C 2.307 179.942 177.584 0.084 0.000 1.181 125 A CA 1.384 53.384 52.037 -0.062 0.000 0.620 125 A CB -0.976 17.978 19.000 -0.078 0.000 0.821 125 A HN 0.469 nan 8.150 nan 0.000 0.443 126 H N -0.548 118.518 119.070 -0.006 0.000 2.357 126 H HA -0.038 4.518 4.556 -0.000 0.000 0.301 126 H C 1.986 177.337 175.328 0.039 0.000 1.082 126 H CA 1.535 57.593 56.048 0.016 0.000 1.342 126 H CB -0.026 29.743 29.762 0.012 0.000 1.389 126 H HN 0.447 nan 8.280 nan 0.000 0.511 127 I N 0.175 120.774 120.570 0.049 0.000 2.286 127 I HA -0.314 3.856 4.170 -0.000 0.000 0.248 127 I C 2.317 178.441 176.117 0.012 0.000 1.115 127 I CA 1.141 62.447 61.300 0.011 0.000 1.392 127 I CB -0.383 37.712 38.000 0.158 0.000 1.065 127 I HN 0.318 nan 8.210 nan 0.000 0.418 128 Y N 1.877 122.097 120.300 -0.133 0.000 2.114 128 Y HA -0.267 4.283 4.550 -0.000 0.000 0.284 128 Y C 2.512 178.286 175.900 -0.210 0.000 1.143 128 Y CA 1.745 59.656 58.100 -0.315 0.000 1.135 128 Y CB -0.068 38.079 38.460 -0.522 0.000 0.980 128 Y HN -0.058 nan 8.280 nan 0.000 0.499 129 K N -1.058 119.377 120.400 0.058 0.000 2.148 129 K HA -0.117 4.203 4.320 -0.000 0.000 0.204 129 K C 1.851 178.399 176.600 -0.086 0.000 1.050 129 K CA 1.859 58.153 56.287 0.011 0.000 0.942 129 K CB -0.167 32.388 32.500 0.092 0.000 0.724 129 K HN 0.527 nan 8.250 nan 0.000 0.446 130 T N -2.905 111.563 114.554 -0.143 0.000 3.000 130 T HA 0.033 4.383 4.350 -0.000 0.000 0.248 130 T C 0.578 175.192 174.700 -0.144 0.000 1.034 130 T CA 0.105 62.109 62.100 -0.160 0.000 1.060 130 T CB 0.365 69.082 68.868 -0.253 0.000 0.983 130 T HN -0.142 nan 8.240 nan 0.000 0.482 131 D N 0.491 120.807 120.400 -0.140 0.000 2.772 131 D HA 0.377 5.017 4.640 -0.000 0.000 0.326 131 D C 1.137 177.394 176.300 -0.072 0.000 1.207 131 D CA -0.421 53.523 54.000 -0.093 0.000 0.777 131 D CB 0.742 41.501 40.800 -0.069 0.000 1.169 131 D HN -0.063 nan 8.370 nan 0.000 0.506 132 R N 1.255 121.672 120.500 -0.139 0.000 2.140 132 R HA -0.131 4.209 4.340 -0.000 0.000 0.250 132 R C -1.033 175.264 176.300 -0.006 0.000 1.150 132 R CA 2.119 58.124 56.100 -0.159 0.000 0.966 132 R CB -1.052 29.098 30.300 -0.250 0.000 0.869 132 R HN 0.314 nan 8.270 nan 0.000 0.445 133 P HA -0.172 nan 4.420 nan 0.000 0.215 133 P C 0.651 177.940 177.300 -0.019 0.000 1.157 133 P CA 1.446 64.532 63.100 -0.022 0.000 0.868 133 P CB -0.086 31.593 31.700 -0.034 0.000 0.788 134 K N -1.157 119.239 120.400 -0.008 0.000 2.063 134 K HA -0.228 4.092 4.320 -0.000 0.000 0.208 134 K C 2.279 178.866 176.600 -0.021 0.000 1.048 134 K CA 1.458 57.735 56.287 -0.016 0.000 0.928 134 K CB -0.635 31.867 32.500 0.004 0.000 0.713 134 K HN 0.087 nan 8.250 nan 0.000 0.442 135 Y N 1.218 121.485 120.300 -0.055 0.000 2.163 135 Y HA -0.155 4.395 4.550 -0.000 0.000 0.288 135 Y C 2.086 177.944 175.900 -0.069 0.000 1.136 135 Y CA 1.997 60.103 58.100 0.011 0.000 1.147 135 Y CB -0.256 38.262 38.460 0.098 0.000 0.987 135 Y HN 0.169 nan 8.280 nan 0.000 0.509 136 E N 0.153 120.269 120.200 -0.139 0.000 2.153 136 E HA -0.184 4.166 4.350 -0.000 0.000 0.194 136 E C 2.232 178.643 176.600 -0.314 0.000 0.988 136 E CA 1.031 57.268 56.400 -0.271 0.000 0.811 136 E CB -0.289 29.389 29.700 -0.035 0.000 0.746 136 E HN 0.616 nan 8.360 nan 0.000 0.466 137 A N -0.119 122.565 122.820 -0.227 0.000 1.898 137 A HA -0.129 4.191 4.320 -0.000 0.000 0.216 137 A C 2.329 179.755 177.584 -0.263 0.000 1.181 137 A CA 1.791 53.714 52.037 -0.190 0.000 0.620 137 A CB -0.670 18.256 19.000 -0.123 0.000 0.819 137 A HN 0.264 nan 8.150 nan 0.000 0.442 138 T N 0.052 114.354 114.554 -0.420 0.000 2.951 138 T HA 0.121 4.471 4.350 -0.000 0.000 0.268 138 T C 2.150 176.391 174.700 -0.765 0.000 1.073 138 T CA 1.130 62.858 62.100 -0.621 0.000 1.134 138 T CB -0.262 67.974 68.868 -1.053 0.000 0.884 138 T HN 0.554 nan 8.240 nan 0.000 0.479 139 A N 1.952 124.312 122.820 -0.767 0.000 1.898 139 A HA -0.062 4.258 4.320 -0.000 0.000 0.216 139 A C 2.378 179.790 177.584 -0.288 0.000 1.181 139 A CA 1.096 52.783 52.037 -0.582 0.000 0.620 139 A CB -0.405 18.083 19.000 -0.852 0.000 0.819 139 A HN 0.346 nan 8.150 nan 0.000 0.442 140 R N -0.338 120.000 120.500 -0.270 0.000 2.096 140 R HA -0.115 4.225 4.340 -0.000 0.000 0.235 140 R C 2.097 178.408 176.300 0.019 0.000 1.127 140 R CA 1.452 57.488 56.100 -0.107 0.000 0.968 140 R CB -0.295 29.938 30.300 -0.111 0.000 0.861 140 R HN 0.689 nan 8.270 nan 0.000 0.440 141 E N -0.373 119.847 120.200 0.032 0.000 2.038 141 E HA -0.218 4.131 4.350 -0.000 0.000 0.195 141 E C 1.673 178.432 176.600 0.264 0.000 1.000 141 E CA 1.282 57.759 56.400 0.128 0.000 0.803 141 E CB -0.131 29.665 29.700 0.161 0.000 0.750 141 E HN 0.375 nan 8.360 nan 0.000 0.448 142 W N 0.951 122.280 121.300 0.049 0.000 2.392 142 W HA -0.098 4.562 4.660 -0.000 0.000 0.279 142 W C 2.358 179.052 176.519 0.293 0.000 1.225 142 W CA 1.161 58.662 57.345 0.260 0.000 1.233 142 W CB -0.873 28.798 29.460 0.351 0.000 1.122 142 W HN 0.053 nan 8.180 nan 0.000 0.561 143 T N -0.065 114.748 114.554 0.432 0.000 2.737 143 T HA -0.159 4.191 4.350 -0.000 0.000 0.265 143 T C 1.750 176.547 174.700 0.162 0.000 1.038 143 T CA 1.531 63.845 62.100 0.356 0.000 1.144 143 T CB -0.186 68.869 68.868 0.311 0.000 0.866 143 T HN 0.104 nan 8.240 nan 0.000 0.434 144 K N 1.194 121.647 120.400 0.088 0.000 2.032 144 K HA -0.124 4.196 4.320 -0.000 0.000 0.209 144 K C 2.410 178.963 176.600 -0.078 0.000 1.048 144 K CA 1.340 57.627 56.287 0.000 0.000 0.927 144 K CB -0.101 32.390 32.500 -0.015 0.000 0.712 144 K HN 0.349 nan 8.250 nan 0.000 0.441 145 K N -0.144 120.148 120.400 -0.181 0.000 1.984 145 K HA -0.138 4.182 4.320 -0.000 0.000 0.209 145 K C 2.192 178.508 176.600 -0.475 0.000 1.046 145 K CA 1.701 57.709 56.287 -0.464 0.000 0.934 145 K CB -0.248 31.704 32.500 -0.913 0.000 0.717 145 K HN 0.172 nan 8.250 nan 0.000 0.438 146 Y N 0.384 120.707 120.300 0.039 0.000 2.343 146 Y HA 0.218 4.768 4.550 -0.000 0.000 0.294 146 Y C 1.603 177.533 175.900 0.050 0.000 1.122 146 Y CA 0.010 58.146 58.100 0.061 0.000 1.173 146 Y CB -0.199 38.329 38.460 0.114 0.000 1.077 146 Y HN -0.038 nan 8.280 nan 0.000 0.542 147 A N 1.578 124.487 122.820 0.149 0.000 3.029 147 A HA 0.475 4.795 4.320 -0.000 0.000 0.251 147 A C 0.131 177.637 177.584 -0.129 0.000 1.749 147 A CA 0.193 52.137 52.037 -0.155 0.000 1.386 147 A CB -1.797 16.918 19.000 -0.476 0.000 1.043 147 A HN 0.161 nan 8.150 nan 0.000 0.638 148 V N 0.000 119.903 119.914 -0.018 0.000 2.409 148 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 148 V CA 0.000 62.298 62.300 -0.003 0.000 1.235 148 V CB 0.000 31.814 31.823 -0.014 0.000 1.184 148 V HN 0.000 nan 8.190 nan 0.000 0.556