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 3a33_1_A DATA FIRST_RESID -2 DATA SEQUENCE AGSMALKRIH KELNDLARDP PAQCSAGPVG DDMFHWQATI MGPNDSPYQG DATA SEQUENCE GVFFLTIHFP TDYPFKPPKV AFTTRIYHPN INSNGSISLD ILRSQWSPAL DATA SEQUENCE TISKVLLSIC SLLCDPNPDD PLVPEIARIY KTDREKYNRI AREWTQKYAM 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 -2 A HA 0.000 nan 4.320 nan 0.000 0.244 -2 A C 0.000 177.658 177.584 0.123 0.000 1.274 -2 A CA 0.000 52.094 52.037 0.095 0.000 0.836 -2 A CB 0.000 19.043 19.000 0.072 0.000 0.831 -1 G N -0.670 108.220 108.800 0.149 0.000 4.276 -1 G HA2 0.214 4.190 3.960 0.027 0.000 0.178 -1 G HA3 0.214 4.190 3.960 0.027 0.000 0.178 -1 G C 1.300 176.347 174.900 0.245 0.000 0.785 -1 G CA 1.341 46.563 45.100 0.204 0.000 0.853 -1 G HN 1.192 nan 8.290 nan 0.000 0.428 0 S N 0.217 116.018 115.700 0.169 0.000 2.400 0 S HA -0.111 4.375 4.470 0.027 0.000 0.232 0 S C 2.377 177.053 174.600 0.127 0.000 1.025 0 S CA 2.154 60.440 58.200 0.142 0.000 0.993 0 S CB -0.205 63.055 63.200 0.099 0.000 0.808 0 S HN 0.225 nan 8.310 nan 0.000 0.478 1 M N 1.464 121.143 119.600 0.132 0.000 2.156 1 M HA 0.228 4.724 4.480 0.027 0.000 0.264 1 M C 2.240 178.604 176.300 0.107 0.000 1.067 1 M CA 1.476 56.847 55.300 0.118 0.000 1.131 1 M CB -0.929 31.758 32.600 0.146 0.000 1.368 1 M HN 0.429 nan 8.290 nan 0.000 0.416 2 A N -0.345 122.569 122.820 0.157 0.000 1.877 2 A HA -0.146 4.191 4.320 0.027 0.000 0.216 2 A C 2.047 179.622 177.584 -0.015 0.000 1.186 2 A CA 1.453 53.576 52.037 0.144 0.000 0.620 2 A CB -1.110 18.080 19.000 0.317 0.000 0.822 2 A HN 0.439 nan 8.150 nan 0.000 0.443 3 L N 0.115 121.340 121.223 0.003 0.000 2.013 3 L HA -0.206 4.150 4.340 0.027 0.000 0.212 3 L C 2.353 179.253 176.870 0.050 0.000 1.073 3 L CA 2.551 57.352 54.840 -0.065 0.000 0.753 3 L CB -0.914 41.219 42.059 0.124 0.000 0.890 3 L HN 0.552 nan 8.230 nan 0.000 0.432 4 K N -1.014 119.432 120.400 0.076 0.000 2.063 4 K HA -0.258 4.078 4.320 0.027 0.000 0.208 4 K C 2.285 178.914 176.600 0.049 0.000 1.048 4 K CA 1.564 57.893 56.287 0.070 0.000 0.928 4 K CB -0.055 32.472 32.500 0.046 0.000 0.713 4 K HN 0.105 nan 8.250 nan 0.000 0.442 5 R N 1.057 121.563 120.500 0.011 0.000 2.073 5 R HA 0.002 4.359 4.340 0.027 0.000 0.229 5 R C 1.912 178.192 176.300 -0.033 0.000 1.120 5 R CA 1.512 57.610 56.100 -0.003 0.000 0.967 5 R CB -0.494 29.793 30.300 -0.021 0.000 0.862 5 R HN 0.290 nan 8.270 nan 0.000 0.436 6 I N 0.124 120.588 120.570 -0.177 0.000 2.226 6 I HA -0.281 3.906 4.170 0.027 0.000 0.245 6 I C 2.227 178.248 176.117 -0.160 0.000 1.100 6 I CA 1.298 62.346 61.300 -0.420 0.000 1.374 6 I CB -0.526 36.948 38.000 -0.877 0.000 1.057 6 I HN 0.315 nan 8.210 nan 0.000 0.413 7 H N 1.085 120.100 119.070 -0.090 0.000 2.319 7 H HA -0.195 4.377 4.556 0.028 0.000 0.299 7 H C 2.285 177.616 175.328 0.005 0.000 1.092 7 H CA 1.600 57.635 56.048 -0.021 0.000 1.302 7 H CB -0.089 29.657 29.762 -0.027 0.000 1.373 7 H HN 0.272 nan 8.280 nan 0.000 0.497 8 K N 1.044 121.515 120.400 0.118 0.000 2.032 8 K HA -0.165 4.171 4.320 0.027 0.000 0.209 8 K C 1.998 178.644 176.600 0.076 0.000 1.048 8 K CA 1.475 57.807 56.287 0.076 0.000 0.927 8 K CB 0.039 32.566 32.500 0.045 0.000 0.712 8 K HN 0.394 nan 8.250 nan 0.000 0.441 9 E N 0.497 120.741 120.200 0.073 0.000 2.077 9 E HA -0.211 4.155 4.350 0.027 0.000 0.193 9 E C 2.020 178.735 176.600 0.192 0.000 0.989 9 E CA 0.890 57.359 56.400 0.115 0.000 0.800 9 E CB -0.097 29.656 29.700 0.089 0.000 0.746 9 E HN 0.151 nan 8.360 nan 0.000 0.452 10 L N 1.959 123.319 121.223 0.228 0.000 2.017 10 L HA -0.185 4.171 4.340 0.027 0.000 0.208 10 L C 1.627 178.540 176.870 0.073 0.000 1.073 10 L CA 1.723 56.668 54.840 0.175 0.000 0.745 10 L CB -0.574 41.519 42.059 0.057 0.000 0.894 10 L HN 0.024 nan 8.230 nan 0.000 0.432 11 N N -0.011 118.734 118.700 0.075 0.000 2.166 11 N HA -0.166 4.590 4.740 0.027 0.000 0.186 11 N C 1.455 176.992 175.510 0.046 0.000 1.019 11 N CA 1.499 54.580 53.050 0.052 0.000 0.856 11 N CB -0.383 38.137 38.487 0.056 0.000 0.993 11 N HN 0.451 nan 8.380 nan 0.000 0.426 12 D N 0.718 121.155 120.400 0.062 0.000 2.123 12 D HA -0.032 4.624 4.640 0.027 0.000 0.200 12 D C 2.208 178.541 176.300 0.055 0.000 0.976 12 D CA 0.269 54.302 54.000 0.054 0.000 0.831 12 D CB -0.310 40.526 40.800 0.060 0.000 0.974 12 D HN 0.186 nan 8.370 nan 0.000 0.469 13 L N 0.843 122.113 121.223 0.078 0.000 2.012 13 L HA -0.205 4.152 4.340 0.027 0.000 0.210 13 L C 2.455 179.343 176.870 0.031 0.000 1.073 13 L CA 1.326 56.209 54.840 0.071 0.000 0.748 13 L CB -0.336 41.790 42.059 0.112 0.000 0.891 13 L HN -0.008 nan 8.230 nan 0.000 0.431 14 A N -0.428 122.400 122.820 0.013 0.000 1.972 14 A HA -0.255 4.081 4.320 0.027 0.000 0.219 14 A C 2.357 179.942 177.584 0.001 0.000 1.169 14 A CA 1.745 53.777 52.037 -0.008 0.000 0.635 14 A CB -0.538 18.451 19.000 -0.018 0.000 0.810 14 A HN 0.379 nan 8.150 nan 0.000 0.446 15 R N 0.188 120.694 120.500 0.011 0.000 2.066 15 R HA -0.129 4.227 4.340 0.027 0.000 0.232 15 R C -0.726 175.581 176.300 0.011 0.000 1.131 15 R CA 1.669 57.776 56.100 0.011 0.000 0.955 15 R CB 0.007 30.316 30.300 0.015 0.000 0.851 15 R HN 0.637 nan 8.270 nan 0.000 0.432 16 D N 0.117 120.527 120.400 0.016 0.000 2.381 16 D HA 0.236 4.893 4.640 0.027 0.000 0.245 16 D C -2.694 173.619 176.300 0.021 0.000 1.297 16 D CA -1.952 52.057 54.000 0.016 0.000 0.931 16 D CB 1.422 42.231 40.800 0.015 0.000 1.334 16 D HN 0.012 nan 8.370 nan 0.000 0.535 17 P HA 0.403 nan 4.420 nan 0.000 0.282 17 P C -2.380 174.932 177.300 0.021 0.000 1.249 17 P CA -1.280 61.834 63.100 0.022 0.000 0.806 17 P CB 0.134 31.841 31.700 0.011 0.000 0.984 18 P HA 0.078 nan 4.420 nan 0.000 0.268 18 P C 0.721 178.032 177.300 0.017 0.000 1.208 18 P CA -0.076 63.038 63.100 0.023 0.000 0.777 18 P CB 0.282 31.999 31.700 0.027 0.000 0.875 19 A N 2.067 124.898 122.820 0.018 0.000 2.014 19 A HA -0.155 4.182 4.320 0.027 0.000 0.218 19 A C 1.655 179.250 177.584 0.017 0.000 1.163 19 A CA 1.276 53.323 52.037 0.017 0.000 0.652 19 A CB -0.556 18.456 19.000 0.020 0.000 0.808 19 A HN 0.618 nan 8.150 nan 0.000 0.449 20 Q N -1.117 118.695 119.800 0.021 0.000 2.319 20 Q HA 0.165 4.521 4.340 0.027 0.000 0.202 20 Q C 0.005 176.013 176.000 0.013 0.000 0.896 20 Q CA 0.501 56.320 55.803 0.026 0.000 0.942 20 Q CB 0.257 29.017 28.738 0.036 0.000 1.083 20 Q HN 0.887 nan 8.270 nan 0.000 0.510 21 C N -3.382 115.919 119.300 0.003 0.000 3.311 21 C HA 0.839 5.315 4.460 0.027 0.000 0.325 21 C C -0.652 174.332 174.990 -0.010 0.000 1.352 21 C CA -1.074 57.937 59.018 -0.013 0.000 1.308 21 C CB 1.870 29.605 27.740 -0.009 0.000 1.619 21 C HN 0.037 nan 8.230 nan 0.000 0.469 22 S N 0.311 115.998 115.700 -0.022 0.000 2.533 22 S HA 0.910 5.397 4.470 0.027 0.000 0.271 22 S C -0.904 173.693 174.600 -0.006 0.000 1.143 22 S CA 0.481 58.671 58.200 -0.018 0.000 0.891 22 S CB 1.537 64.712 63.200 -0.042 0.000 1.105 22 S HN 2.581 nan 8.310 nan 0.000 0.468 23 A N 1.980 124.805 122.820 0.008 0.000 2.604 23 A HA 0.994 5.330 4.320 0.027 0.000 0.295 23 A C -0.127 177.340 177.584 -0.196 0.000 1.067 23 A CA -0.140 51.922 52.037 0.042 0.000 0.683 23 A CB 1.164 20.346 19.000 0.304 0.000 1.281 23 A HN 1.785 nan 8.150 nan 0.000 0.407 24 G N 0.014 108.562 108.800 -0.419 0.000 2.451 24 G HA2 0.653 4.629 3.960 0.027 0.000 0.292 24 G HA3 0.653 4.629 3.960 0.027 0.000 0.292 24 G C -3.529 170.735 174.900 -1.060 0.000 1.427 24 G CA -0.783 43.681 45.100 -1.059 0.000 0.792 24 G HN 0.573 nan 8.290 nan 0.000 0.498 25 P HA 0.136 nan 4.420 nan 0.000 0.264 25 P C 1.292 178.400 177.300 -0.320 0.000 1.183 25 P CA -0.148 62.574 63.100 -0.631 0.000 0.763 25 P CB 1.159 32.617 31.700 -0.404 0.000 0.807 26 V N 2.665 122.440 119.914 -0.230 0.000 2.287 26 V HA -0.126 4.011 4.120 0.027 0.000 0.248 26 V C 1.679 177.675 176.094 -0.162 0.000 1.053 26 V CA 2.869 65.021 62.300 -0.245 0.000 1.027 26 V CB -1.078 30.439 31.823 -0.509 0.000 0.646 26 V HN 0.884 nan 8.190 nan 0.000 0.447 27 G N -2.018 106.714 108.800 -0.114 0.000 3.418 27 G HA2 0.155 4.131 3.960 0.027 0.000 0.179 27 G HA3 0.155 4.131 3.960 0.027 0.000 0.179 27 G C -0.267 174.615 174.900 -0.030 0.000 1.212 27 G CA 0.372 45.437 45.100 -0.058 0.000 0.935 27 G HN 0.210 nan 8.290 nan 0.000 0.716 28 D N 0.689 121.099 120.400 0.016 0.000 2.340 28 D HA 0.131 4.788 4.640 0.027 0.000 0.217 28 D C -0.564 175.786 176.300 0.084 0.000 1.081 28 D CA 0.200 54.221 54.000 0.036 0.000 0.842 28 D CB 1.048 41.872 40.800 0.040 0.000 0.934 28 D HN 0.148 nan 8.370 nan 0.000 0.511 29 D N 1.207 121.681 120.400 0.124 0.000 2.454 29 D HA 0.070 4.726 4.640 0.027 0.000 0.225 29 D C 1.035 177.495 176.300 0.266 0.000 1.081 29 D CA -0.519 53.615 54.000 0.223 0.000 0.864 29 D CB 1.248 42.214 40.800 0.278 0.000 1.040 29 D HN -0.247 nan 8.370 nan 0.000 0.517 30 M N 3.493 123.217 119.600 0.206 0.000 2.446 30 M HA 0.016 4.512 4.480 0.027 0.000 0.263 30 M C 0.562 176.942 176.300 0.134 0.000 1.066 30 M CA 1.239 56.602 55.300 0.105 0.000 1.087 30 M CB -0.337 32.173 32.600 -0.151 0.000 1.406 30 M HN 0.356 nan 8.290 nan 0.000 0.459 31 F N -2.092 118.005 119.950 0.245 0.000 2.710 31 F HA 0.068 4.611 4.527 0.027 0.000 0.298 31 F C 1.028 177.080 175.800 0.419 0.000 1.137 31 F CA 0.480 58.644 58.000 0.273 0.000 1.444 31 F CB -0.203 38.903 39.000 0.177 0.000 1.111 31 F HN 0.150 nan 8.300 nan 0.000 0.580 32 H N -0.398 118.968 119.070 0.493 0.000 2.708 32 H HA 0.196 4.768 4.556 0.027 0.000 0.320 32 H C -1.267 174.326 175.328 0.442 0.000 0.991 32 H CA -0.903 55.362 56.048 0.363 0.000 1.243 32 H CB 0.584 30.534 29.762 0.314 0.000 1.446 32 H HN -0.072 nan 8.280 nan 0.000 0.502 33 W N 2.948 124.278 121.300 0.051 0.000 2.719 33 W HA 0.342 5.018 4.660 0.027 0.000 0.352 33 W C -0.416 176.022 176.519 -0.135 0.000 1.085 33 W CA -0.729 56.580 57.345 -0.060 0.000 1.187 33 W CB 1.517 30.990 29.460 0.021 0.000 1.417 33 W HN 0.558 nan 8.180 nan 0.000 0.557 34 Q N 1.271 121.128 119.800 0.096 0.000 2.348 34 Q HA 0.809 5.166 4.340 0.027 0.000 0.271 34 Q C -1.201 174.848 176.000 0.082 0.000 1.067 34 Q CA -0.623 55.215 55.803 0.059 0.000 0.839 34 Q CB 2.250 31.003 28.738 0.024 0.000 1.354 34 Q HN 0.564 nan 8.270 nan 0.000 0.447 35 A N 1.267 124.118 122.820 0.052 0.000 2.498 35 A HA 0.734 5.070 4.320 0.027 0.000 0.298 35 A C -0.991 176.529 177.584 -0.107 0.000 1.075 35 A CA -0.565 51.468 52.037 -0.007 0.000 0.714 35 A CB 1.885 20.870 19.000 -0.025 0.000 1.299 35 A HN 0.732 nan 8.150 nan 0.000 0.407 36 T N -0.488 113.962 114.554 -0.174 0.000 2.797 36 T HA 0.723 5.089 4.350 0.027 0.000 0.279 36 T C -0.515 174.076 174.700 -0.181 0.000 0.991 36 T CA -0.282 61.624 62.100 -0.323 0.000 0.979 36 T CB 0.633 69.250 68.868 -0.418 0.000 0.943 36 T HN 0.413 nan 8.240 nan 0.000 0.444 37 I N 3.024 123.510 120.570 -0.139 0.000 2.378 37 I HA 0.374 4.561 4.170 0.027 0.000 0.291 37 I C -0.298 175.889 176.117 0.117 0.000 0.992 37 I CA -0.998 60.289 61.300 -0.022 0.000 1.154 37 I CB 1.813 39.781 38.000 -0.053 0.000 1.315 37 I HN 0.489 nan 8.210 nan 0.000 0.448 38 M N 4.702 124.358 119.600 0.093 0.000 2.180 38 M HA 0.326 4.823 4.480 0.027 0.000 0.358 38 M C 0.548 176.989 176.300 0.235 0.000 1.233 38 M CA -0.281 55.105 55.300 0.143 0.000 1.114 38 M CB 1.164 33.807 32.600 0.071 0.000 1.594 38 M HN 0.572 nan 8.290 nan 0.000 0.467 39 G N 4.924 113.951 108.800 0.378 0.000 2.272 39 G HA2 0.313 4.290 3.960 0.027 0.000 0.247 39 G HA3 0.313 4.290 3.960 0.027 0.000 0.247 39 G C -2.553 172.503 174.900 0.260 0.000 1.272 39 G CA -0.851 44.503 45.100 0.423 0.000 0.921 39 G HN 0.422 nan 8.290 nan 0.000 0.495 40 P HA 0.015 nan 4.420 nan 0.000 0.269 40 P C 0.105 177.501 177.300 0.160 0.000 1.215 40 P CA -0.451 62.751 63.100 0.170 0.000 0.780 40 P CB 0.621 32.422 31.700 0.169 0.000 0.898 41 N N 2.500 121.270 118.700 0.116 0.000 2.492 41 N HA -0.007 4.749 4.740 0.027 0.000 0.260 41 N C 0.344 175.910 175.510 0.093 0.000 1.215 41 N CA 0.651 53.758 53.050 0.094 0.000 0.923 41 N CB -0.337 38.192 38.487 0.071 0.000 1.092 41 N HN 0.447 nan 8.380 nan 0.000 0.448 42 D N -1.860 118.588 120.400 0.079 0.000 3.077 42 D HA -0.156 4.501 4.640 0.027 0.000 0.212 42 D C -0.314 176.035 176.300 0.082 0.000 1.125 42 D CA 1.072 55.114 54.000 0.069 0.000 0.970 42 D CB -1.458 39.380 40.800 0.063 0.000 1.110 42 D HN 0.573 nan 8.370 nan 0.000 0.419 43 S N -1.194 114.570 115.700 0.107 0.000 2.681 43 S HA 0.684 5.170 4.470 0.027 0.000 0.299 43 S C -1.815 172.788 174.600 0.006 0.000 1.113 43 S CA -1.036 57.227 58.200 0.106 0.000 1.013 43 S CB 3.016 66.368 63.200 0.252 0.000 1.076 43 S HN -0.218 nan 8.310 nan 0.000 0.534 44 P HA -0.012 nan 4.420 nan 0.000 0.234 44 P C 0.216 177.357 177.300 -0.265 0.000 1.167 44 P CA 0.911 63.853 63.100 -0.264 0.000 0.763 44 P CB -0.353 31.099 31.700 -0.413 0.000 0.835 45 Y N -0.699 119.713 120.300 0.188 0.000 2.482 45 Y HA 0.178 4.743 4.550 0.026 0.000 0.270 45 Y C 1.592 177.660 175.900 0.280 0.000 1.152 45 Y CA -0.570 57.705 58.100 0.292 0.000 1.292 45 Y CB -0.448 38.166 38.460 0.257 0.000 1.070 45 Y HN -0.029 nan 8.280 nan 0.000 0.528 46 Q N 0.891 120.852 119.800 0.269 0.000 2.304 46 Q HA 0.104 4.460 4.340 0.027 0.000 0.315 46 Q C 1.293 177.397 176.000 0.173 0.000 1.075 46 Q CA 1.502 57.423 55.803 0.196 0.000 0.988 46 Q CB 0.161 28.972 28.738 0.122 0.000 1.146 46 Q HN 0.704 nan 8.270 nan 0.000 0.383 47 G N 2.278 111.166 108.800 0.148 0.000 2.241 47 G HA2 -0.255 3.722 3.960 0.027 0.000 0.244 47 G HA3 -0.255 3.722 3.960 0.027 0.000 0.244 47 G C 0.333 175.279 174.900 0.075 0.000 0.998 47 G CA -0.153 45.005 45.100 0.097 0.000 0.621 47 G HN 0.988 nan 8.290 nan 0.000 0.519 48 G N -0.565 108.313 108.800 0.130 0.000 2.467 48 G HA2 0.585 4.561 3.960 0.027 0.000 0.257 48 G HA3 0.585 4.561 3.960 0.027 0.000 0.257 48 G C -0.356 174.443 174.900 -0.168 0.000 1.227 48 G CA 0.317 45.361 45.100 -0.092 0.000 0.835 48 G HN 1.003 nan 8.290 nan 0.000 0.556 49 V N 2.093 121.779 119.914 -0.380 0.000 2.378 49 V HA 0.413 4.549 4.120 0.027 0.000 0.288 49 V C -0.929 174.855 176.094 -0.516 0.000 1.016 49 V CA -0.529 61.578 62.300 -0.321 0.000 0.840 49 V CB 0.898 32.571 31.823 -0.249 0.000 0.994 49 V HN 0.554 nan 8.190 nan 0.000 0.431 50 F N 4.607 124.483 119.950 -0.125 0.000 2.426 50 F HA 0.619 5.162 4.527 0.026 0.000 0.348 50 F C -0.101 175.547 175.800 -0.254 0.000 1.124 50 F CA -0.586 57.409 58.000 -0.009 0.000 1.008 50 F CB 1.228 40.338 39.000 0.184 0.000 1.139 50 F HN 0.292 nan 8.300 nan 0.000 0.452 51 F N 3.689 123.694 119.950 0.092 0.000 2.394 51 F HA 0.582 5.125 4.527 0.026 0.000 0.340 51 F C -0.321 175.417 175.800 -0.102 0.000 1.105 51 F CA -0.558 57.435 58.000 -0.013 0.000 1.124 51 F CB 0.984 39.988 39.000 0.007 0.000 1.145 51 F HN 0.155 nan 8.300 nan 0.000 0.505 52 L N 1.456 122.673 121.223 -0.010 0.000 2.333 52 L HA 0.573 4.929 4.340 0.027 0.000 0.263 52 L C -0.090 176.763 176.870 -0.028 0.000 1.014 52 L CA -0.537 54.227 54.840 -0.128 0.000 0.820 52 L CB 2.366 44.224 42.059 -0.336 0.000 1.352 52 L HN 0.523 nan 8.230 nan 0.000 0.421 53 T N 2.182 116.710 114.554 -0.042 0.000 2.859 53 T HA 0.823 5.189 4.350 0.027 0.000 0.281 53 T C -0.828 173.745 174.700 -0.213 0.000 1.005 53 T CA -0.270 61.788 62.100 -0.070 0.000 1.025 53 T CB 0.373 69.253 68.868 0.019 0.000 0.977 53 T HN 0.374 nan 8.240 nan 0.000 0.458 54 I N 4.172 124.544 120.570 -0.330 0.000 2.499 54 I HA 0.377 4.564 4.170 0.027 0.000 0.288 54 I C -1.023 174.709 176.117 -0.642 0.000 1.048 54 I CA -0.867 60.154 61.300 -0.465 0.000 1.062 54 I CB 2.005 39.737 38.000 -0.445 0.000 1.238 54 I HN 0.736 nan 8.210 nan 0.000 0.426 55 H N 5.350 124.215 119.070 -0.342 0.000 2.658 55 H HA 0.464 5.037 4.556 0.027 0.000 0.337 55 H C -1.154 173.939 175.328 -0.391 0.000 1.009 55 H CA -0.441 55.465 56.048 -0.238 0.000 1.231 55 H CB 1.389 31.057 29.762 -0.157 0.000 1.508 55 H HN 0.311 nan 8.280 nan 0.000 0.517 56 F N 4.636 124.522 119.950 -0.108 0.000 2.412 56 F HA 0.260 4.804 4.527 0.028 0.000 0.348 56 F C -1.749 174.104 175.800 0.089 0.000 1.102 56 F CA -1.956 55.902 58.000 -0.237 0.000 1.196 56 F CB 0.662 39.328 39.000 -0.557 0.000 1.144 56 F HN 0.405 nan 8.300 nan 0.000 0.541 57 P HA 0.036 nan 4.420 nan 0.000 0.276 57 P C 0.548 178.032 177.300 0.308 0.000 1.252 57 P CA -0.309 62.901 63.100 0.182 0.000 0.802 57 P CB 0.953 32.714 31.700 0.100 0.000 1.035 58 T N -1.128 113.518 114.554 0.154 0.000 3.051 58 T HA -0.100 4.266 4.350 0.027 0.000 0.269 58 T C 0.748 175.594 174.700 0.242 0.000 1.127 58 T CA 1.277 63.475 62.100 0.163 0.000 1.107 58 T CB -0.897 67.951 68.868 -0.034 0.000 0.898 58 T HN 0.542 nan 8.240 nan 0.000 0.517 59 D N -0.277 120.265 120.400 0.237 0.000 2.643 59 D HA 0.024 4.680 4.640 0.027 0.000 0.244 59 D C -0.005 176.474 176.300 0.298 0.000 1.257 59 D CA -0.774 53.393 54.000 0.279 0.000 0.831 59 D CB -1.019 39.933 40.800 0.253 0.000 1.043 59 D HN 0.397 nan 8.370 nan 0.000 0.488 60 Y N 2.701 123.075 120.300 0.123 0.000 2.702 60 Y HA 0.134 4.701 4.550 0.027 0.000 0.336 60 Y C -1.530 174.283 175.900 -0.143 0.000 1.235 60 Y CA -1.170 56.936 58.100 0.011 0.000 1.492 60 Y CB 0.983 39.467 38.460 0.040 0.000 1.308 60 Y HN -0.047 nan 8.280 nan 0.000 0.589 61 P HA 0.088 nan 4.420 nan 0.000 0.249 61 P C -0.116 176.960 177.300 -0.374 0.000 1.583 61 P CA 0.543 62.989 63.100 -1.091 0.000 0.988 61 P CB -0.536 30.567 31.700 -0.995 0.000 1.530 62 F N -0.083 119.928 119.950 0.100 0.000 2.754 62 F HA 0.237 4.780 4.527 0.027 0.000 0.297 62 F C 1.289 177.202 175.800 0.188 0.000 1.122 62 F CA 0.066 58.177 58.000 0.184 0.000 1.400 62 F CB 0.313 39.373 39.000 0.100 0.000 1.117 62 F HN -0.220 nan 8.300 nan 0.000 0.587 63 K N 1.019 121.518 120.400 0.164 0.000 2.328 63 K HA 0.366 4.703 4.320 0.027 0.000 0.246 63 K C -2.650 173.580 176.600 -0.618 0.000 0.955 63 K CA -2.094 54.156 56.287 -0.060 0.000 0.817 63 K CB 1.783 34.288 32.500 0.008 0.000 1.208 63 K HN -0.304 nan 8.250 nan 0.000 0.432 64 P HA 0.166 nan 4.420 nan 0.000 0.274 64 P C -2.641 174.245 177.300 -0.691 0.000 1.246 64 P CA -1.460 60.803 63.100 -1.396 0.000 0.795 64 P CB -0.236 31.071 31.700 -0.655 0.000 1.006 65 P HA 0.158 nan 4.420 nan 0.000 0.274 65 P C -0.506 176.559 177.300 -0.392 0.000 1.237 65 P CA -0.054 62.702 63.100 -0.574 0.000 0.793 65 P CB 0.555 31.729 31.700 -0.877 0.000 0.977 66 K N 0.991 121.207 120.400 -0.306 0.000 2.227 66 K HA 0.482 4.818 4.320 0.027 0.000 0.280 66 K C -0.673 175.815 176.600 -0.187 0.000 1.041 66 K CA -0.703 55.484 56.287 -0.168 0.000 0.905 66 K CB 0.910 33.377 32.500 -0.054 0.000 1.068 66 K HN 0.211 nan 8.250 nan 0.000 0.470 67 V N 1.569 121.402 119.914 -0.136 0.000 2.623 67 V HA 0.636 4.773 4.120 0.027 0.000 0.304 67 V C -0.859 175.210 176.094 -0.042 0.000 1.054 67 V CA -0.885 61.335 62.300 -0.134 0.000 0.882 67 V CB 1.686 33.415 31.823 -0.158 0.000 1.002 67 V HN 0.944 nan 8.190 nan 0.000 0.424 68 A N 3.613 126.422 122.820 -0.019 0.000 2.539 68 A HA 0.892 5.228 4.320 0.027 0.000 0.296 68 A C -1.190 176.448 177.584 0.089 0.000 1.073 68 A CA -0.542 51.542 52.037 0.078 0.000 0.700 68 A CB 1.243 20.294 19.000 0.086 0.000 1.296 68 A HN 0.600 nan 8.150 nan 0.000 0.405 69 F N 1.097 121.054 119.950 0.012 0.000 2.484 69 F HA 0.284 4.829 4.527 0.030 0.000 0.360 69 F C 2.012 177.861 175.800 0.080 0.000 1.101 69 F CA 1.296 59.327 58.000 0.053 0.000 1.251 69 F CB 1.669 40.693 39.000 0.040 0.000 1.132 69 F HN 0.738 nan 8.300 nan 0.000 0.570 70 T N -2.427 112.274 114.554 0.246 0.000 3.015 70 T HA 0.067 4.434 4.350 0.027 0.000 0.250 70 T C 0.696 175.536 174.700 0.233 0.000 1.057 70 T CA 0.046 62.266 62.100 0.200 0.000 1.066 70 T CB -0.214 68.740 68.868 0.144 0.000 0.959 70 T HN 0.406 nan 8.240 nan 0.000 0.488 71 T N 3.855 118.622 114.554 0.355 0.000 2.869 71 T HA 0.386 4.753 4.350 0.027 0.000 0.295 71 T C 0.120 175.035 174.700 0.359 0.000 0.987 71 T CA -0.720 61.605 62.100 0.375 0.000 1.109 71 T CB 0.689 69.853 68.868 0.494 0.000 0.932 71 T HN 0.105 nan 8.240 nan 0.000 0.518 72 R N 2.381 122.955 120.500 0.122 0.000 2.570 72 R HA 0.363 4.719 4.340 0.027 0.000 0.277 72 R C -0.185 176.318 176.300 0.339 0.000 1.039 72 R CA -0.147 55.949 56.100 -0.006 0.000 1.065 72 R CB -0.270 29.545 30.300 -0.808 0.000 0.964 72 R HN 0.693 nan 8.270 nan 0.000 0.428 73 I N 1.998 122.788 120.570 0.366 0.000 2.656 73 I HA 0.190 4.377 4.170 0.027 0.000 0.292 73 I C -1.350 174.902 176.117 0.226 0.000 1.144 73 I CA -1.117 60.394 61.300 0.351 0.000 1.038 73 I CB 1.852 39.734 38.000 -0.197 0.000 1.244 73 I HN 0.551 nan 8.210 nan 0.000 0.420 74 Y N 7.830 128.149 120.300 0.031 0.000 2.600 74 Y HA 0.397 4.960 4.550 0.021 0.000 0.351 74 Y C -0.803 175.054 175.900 -0.071 0.000 1.042 74 Y CA 0.253 58.071 58.100 -0.469 0.000 1.333 74 Y CB -0.072 37.817 38.460 -0.952 0.000 1.172 74 Y HN 0.489 nan 8.280 nan 0.000 0.517 75 H N 7.547 126.335 119.070 -0.471 0.000 3.029 75 H HA 0.209 4.782 4.556 0.028 0.000 0.358 75 H C -2.386 172.751 175.328 -0.318 0.000 1.129 75 H CA -1.904 54.000 56.048 -0.241 0.000 1.230 75 H CB 2.961 32.553 29.762 -0.283 0.000 1.827 75 H HN 0.326 nan 8.280 nan 0.000 0.530 76 P HA -0.060 nan 4.420 nan 0.000 0.225 76 P C 0.011 177.233 177.300 -0.129 0.000 1.148 76 P CA 1.075 63.995 63.100 -0.300 0.000 0.779 76 P CB 0.421 31.857 31.700 -0.439 0.000 0.780 77 N N -0.909 117.855 118.700 0.106 0.000 2.204 77 N HA 0.249 5.005 4.740 0.027 0.000 0.219 77 N C -0.120 175.365 175.510 -0.042 0.000 1.151 77 N CA -0.048 53.033 53.050 0.052 0.000 0.867 77 N CB 0.290 38.819 38.487 0.070 0.000 1.043 77 N HN 0.141 nan 8.380 nan 0.000 0.516 78 I N 0.935 121.454 120.570 -0.085 0.000 2.512 78 I HA 0.244 4.431 4.170 0.027 0.000 0.287 78 I C -0.848 175.180 176.117 -0.147 0.000 1.069 78 I CA -1.108 60.068 61.300 -0.206 0.000 1.056 78 I CB 1.504 39.201 38.000 -0.506 0.000 1.229 78 I HN 0.062 nan 8.210 nan 0.000 0.429 79 N N 3.139 121.786 118.700 -0.088 0.000 2.538 79 N HA 0.216 4.972 4.740 0.027 0.000 0.292 79 N C 0.937 176.444 175.510 -0.006 0.000 1.262 79 N CA -0.392 52.632 53.050 -0.043 0.000 0.976 79 N CB 0.575 39.049 38.487 -0.022 0.000 1.161 79 N HN 0.508 nan 8.380 nan 0.000 0.598 80 S N -1.144 114.575 115.700 0.031 0.000 2.469 80 S HA -0.094 4.392 4.470 0.027 0.000 0.238 80 S C 0.644 175.272 174.600 0.046 0.000 0.998 80 S CA 0.428 58.665 58.200 0.062 0.000 0.957 80 S CB -0.645 62.600 63.200 0.075 0.000 0.764 80 S HN 0.590 nan 8.310 nan 0.000 0.514 81 N N 1.501 120.223 118.700 0.037 0.000 2.461 81 N HA 0.147 4.904 4.740 0.027 0.000 0.188 81 N C 1.314 176.863 175.510 0.065 0.000 1.134 81 N CA 0.744 53.820 53.050 0.042 0.000 0.878 81 N CB 0.026 38.532 38.487 0.031 0.000 0.972 81 N HN 0.692 nan 8.380 nan 0.000 0.456 82 G N 0.775 109.617 108.800 0.070 0.000 2.155 82 G HA2 -0.299 3.677 3.960 0.027 0.000 0.257 82 G HA3 -0.299 3.677 3.960 0.027 0.000 0.257 82 G C 0.216 175.191 174.900 0.125 0.000 0.983 82 G CA 0.672 45.851 45.100 0.132 0.000 0.676 82 G HN 0.453 nan 8.290 nan 0.000 0.528 83 S N -0.321 115.412 115.700 0.055 0.000 2.549 83 S HA 0.599 5.085 4.470 0.027 0.000 0.279 83 S C 0.478 175.088 174.600 0.016 0.000 1.321 83 S CA -0.314 57.909 58.200 0.039 0.000 1.054 83 S CB 0.228 63.438 63.200 0.016 0.000 0.899 83 S HN 0.481 nan 8.310 nan 0.000 0.497 84 I N 3.607 124.194 120.570 0.028 0.000 2.406 84 I HA 0.255 4.441 4.170 0.027 0.000 0.290 84 I C 0.108 176.221 176.117 -0.007 0.000 0.999 84 I CA -0.436 60.869 61.300 0.009 0.000 1.124 84 I CB 2.003 40.044 38.000 0.070 0.000 1.289 84 I HN 0.496 nan 8.210 nan 0.000 0.441 85 S N 7.047 122.730 115.700 -0.028 0.000 2.681 85 S HA 0.528 5.015 4.470 0.027 0.000 0.313 85 S C -0.765 173.829 174.600 -0.011 0.000 1.137 85 S CA -0.295 57.894 58.200 -0.018 0.000 1.045 85 S CB -0.438 62.746 63.200 -0.026 0.000 1.208 85 S HN 0.369 nan 8.310 nan 0.000 0.523 86 L N 4.558 125.784 121.223 0.005 0.000 2.516 86 L HA 0.467 4.823 4.340 0.027 0.000 0.267 86 L C 0.473 177.364 176.870 0.034 0.000 0.957 86 L CA -0.209 54.641 54.840 0.017 0.000 0.860 86 L CB 1.912 43.984 42.059 0.022 0.000 1.265 86 L HN 0.440 nan 8.230 nan 0.000 0.403 87 D N 3.149 123.570 120.400 0.035 0.000 2.178 87 D HA -0.147 4.509 4.640 0.027 0.000 0.201 87 D C 1.902 178.251 176.300 0.083 0.000 0.980 87 D CA 1.971 55.999 54.000 0.047 0.000 0.842 87 D CB 0.283 41.103 40.800 0.033 0.000 0.948 87 D HN 0.731 nan 8.370 nan 0.000 0.472 88 I N -1.719 118.910 120.570 0.097 0.000 2.756 88 I HA -0.132 4.054 4.170 0.027 0.000 0.262 88 I C 1.929 178.205 176.117 0.265 0.000 1.225 88 I CA 0.864 62.267 61.300 0.171 0.000 1.472 88 I CB -0.385 37.701 38.000 0.144 0.000 1.094 88 I HN -0.122 nan 8.210 nan 0.000 0.454 89 L N 0.034 121.347 121.223 0.150 0.000 2.558 89 L HA 0.169 4.525 4.340 0.027 0.000 0.225 89 L C 2.086 178.994 176.870 0.063 0.000 1.128 89 L CA 0.178 55.070 54.840 0.088 0.000 0.868 89 L CB -0.330 41.745 42.059 0.026 0.000 1.006 89 L HN 0.288 nan 8.230 nan 0.000 0.454 90 R N -0.976 119.582 120.500 0.096 0.000 2.444 90 R HA 0.203 4.559 4.340 0.027 0.000 0.111 90 R C 2.042 178.410 176.300 0.113 0.000 1.456 90 R CA 0.826 56.972 56.100 0.076 0.000 1.242 90 R CB -0.848 29.479 30.300 0.044 0.000 1.059 90 R HN 0.044 nan 8.270 nan 0.000 0.422 91 S N 1.398 117.149 115.700 0.085 0.000 2.447 91 S HA -0.077 4.409 4.470 0.027 0.000 0.233 91 S C 1.324 175.983 174.600 0.098 0.000 1.006 91 S CA 0.928 59.177 58.200 0.082 0.000 0.957 91 S CB -0.036 63.194 63.200 0.051 0.000 0.773 91 S HN 0.271 nan 8.310 nan 0.000 0.507 92 Q N -0.201 119.664 119.800 0.108 0.000 2.280 92 Q HA 0.181 4.538 4.340 0.027 0.000 0.201 92 Q C 0.107 176.170 176.000 0.106 0.000 0.890 92 Q CA -0.318 55.534 55.803 0.082 0.000 0.947 92 Q CB -0.086 28.682 28.738 0.051 0.000 1.081 92 Q HN 0.761 nan 8.270 nan 0.000 0.502 93 W N 1.912 123.221 121.300 0.015 0.000 2.193 93 W HA 0.165 4.841 4.660 0.027 0.000 0.338 93 W C -0.408 176.120 176.519 0.015 0.000 1.310 93 W CA 0.815 58.170 57.345 0.017 0.000 1.243 93 W CB 0.822 30.299 29.460 0.028 0.000 1.165 93 W HN -0.088 nan 8.180 nan 0.000 0.566 94 S N 6.329 121.391 115.700 -1.062 0.000 2.549 94 S HA 0.424 4.910 4.470 0.027 0.000 0.280 94 S C -1.617 172.291 174.600 -1.154 0.000 1.109 94 S CA -1.521 56.209 58.200 -0.784 0.000 0.905 94 S CB 2.158 65.106 63.200 -0.420 0.000 1.081 94 S HN 0.380 nan 8.310 nan 0.000 0.477 95 P HA 0.044 nan 4.420 nan 0.000 0.234 95 P C 0.918 177.995 177.300 -0.371 0.000 1.162 95 P CA 0.711 63.603 63.100 -0.347 0.000 0.759 95 P CB -0.172 31.434 31.700 -0.156 0.000 0.813 96 A N -0.535 122.043 122.820 -0.402 0.000 1.935 96 A HA 0.038 4.374 4.320 0.027 0.000 0.214 96 A C 1.313 178.706 177.584 -0.318 0.000 1.178 96 A CA 0.374 52.240 52.037 -0.284 0.000 0.640 96 A CB -1.013 17.854 19.000 -0.222 0.000 0.825 96 A HN 0.142 nan 8.150 nan 0.000 0.447 97 L N 0.650 121.545 121.223 -0.546 0.000 2.479 97 L HA 0.281 4.637 4.340 0.027 0.000 0.270 97 L C 0.911 177.674 176.870 -0.179 0.000 1.236 97 L CA 0.490 55.056 54.840 -0.457 0.000 0.823 97 L CB 0.653 42.261 42.059 -0.752 0.000 1.098 97 L HN 0.480 nan 8.230 nan 0.000 0.500 98 T N -2.781 111.806 114.554 0.054 0.000 2.887 98 T HA 0.353 4.720 4.350 0.027 0.000 0.292 98 T C 0.900 175.778 174.700 0.296 0.000 1.087 98 T CA -0.823 61.415 62.100 0.230 0.000 1.009 98 T CB 1.148 70.095 68.868 0.132 0.000 1.203 98 T HN 0.303 nan 8.240 nan 0.000 0.518 99 I N 1.638 122.384 120.570 0.293 0.000 2.361 99 I HA -0.157 4.029 4.170 0.027 0.000 0.251 99 I C 2.650 178.855 176.117 0.147 0.000 1.133 99 I CA 2.099 63.516 61.300 0.194 0.000 1.413 99 I CB -1.060 37.015 38.000 0.125 0.000 1.073 99 I HN 0.923 nan 8.210 nan 0.000 0.424 100 S N 0.585 116.372 115.700 0.145 0.000 2.368 100 S HA -0.161 4.325 4.470 0.027 0.000 0.224 100 S C 1.921 176.568 174.600 0.079 0.000 1.029 100 S CA 0.611 58.875 58.200 0.106 0.000 0.988 100 S CB -0.351 62.907 63.200 0.096 0.000 0.838 100 S HN 0.296 nan 8.310 nan 0.000 0.462 101 K N 1.338 121.786 120.400 0.080 0.000 2.063 101 K HA -0.007 4.329 4.320 0.027 0.000 0.208 101 K C 2.292 178.934 176.600 0.071 0.000 1.048 101 K CA 1.281 57.603 56.287 0.060 0.000 0.928 101 K CB -1.209 31.315 32.500 0.040 0.000 0.713 101 K HN 0.408 nan 8.250 nan 0.000 0.442 102 V N 1.970 121.950 119.914 0.109 0.000 2.295 102 V HA -0.228 3.908 4.120 0.027 0.000 0.246 102 V C 2.487 178.605 176.094 0.040 0.000 1.049 102 V CA 1.567 63.923 62.300 0.095 0.000 1.024 102 V CB -0.526 31.364 31.823 0.111 0.000 0.648 102 V HN 0.182 nan 8.190 nan 0.000 0.447 103 L N -0.864 120.377 121.223 0.030 0.000 2.093 103 L HA -0.134 4.222 4.340 0.027 0.000 0.208 103 L C 2.402 179.276 176.870 0.006 0.000 1.085 103 L CA 1.262 56.103 54.840 0.001 0.000 0.755 103 L CB -0.531 41.532 42.059 0.006 0.000 0.904 103 L HN 0.282 nan 8.230 nan 0.000 0.435 104 L N -0.854 120.383 121.223 0.023 0.000 2.083 104 L HA -0.189 4.167 4.340 0.027 0.000 0.209 104 L C 2.728 179.608 176.870 0.017 0.000 1.083 104 L CA 1.067 55.920 54.840 0.021 0.000 0.752 104 L CB -0.488 41.587 42.059 0.027 0.000 0.899 104 L HN 0.223 nan 8.230 nan 0.000 0.433 105 S N 0.225 115.937 115.700 0.021 0.000 2.370 105 S HA -0.159 4.328 4.470 0.027 0.000 0.226 105 S C 1.921 176.523 174.600 0.003 0.000 1.033 105 S CA 1.367 59.577 58.200 0.016 0.000 1.011 105 S CB -0.309 62.907 63.200 0.027 0.000 0.852 105 S HN 0.312 nan 8.310 nan 0.000 0.457 106 I N 1.097 121.666 120.570 -0.002 0.000 2.315 106 I HA -0.178 4.009 4.170 0.027 0.000 0.248 106 I C 2.337 178.433 176.117 -0.034 0.000 1.117 106 I CA 0.587 61.877 61.300 -0.016 0.000 1.404 106 I CB -0.561 37.441 38.000 0.003 0.000 1.071 106 I HN 0.334 nan 8.210 nan 0.000 0.419 107 C N -0.130 119.160 119.300 -0.016 0.000 2.398 107 C HA -0.208 4.268 4.460 0.027 0.000 0.276 107 C C 3.333 178.327 174.990 0.007 0.000 1.222 107 C CA 1.611 60.626 59.018 -0.005 0.000 1.746 107 C CB -1.119 26.630 27.740 0.015 0.000 2.039 107 C HN 0.601 nan 8.230 nan 0.000 0.470 108 S N 0.388 116.095 115.700 0.013 0.000 2.382 108 S HA -0.155 4.332 4.470 0.027 0.000 0.228 108 S C 1.805 176.422 174.600 0.029 0.000 1.027 108 S CA 1.490 59.706 58.200 0.026 0.000 0.991 108 S CB -0.434 62.779 63.200 0.022 0.000 0.823 108 S HN 0.486 nan 8.310 nan 0.000 0.469 109 L N 1.650 122.872 121.223 -0.002 0.000 2.083 109 L HA 0.049 4.405 4.340 0.027 0.000 0.209 109 L C 2.169 179.067 176.870 0.047 0.000 1.083 109 L CA 1.617 56.453 54.840 -0.005 0.000 0.752 109 L CB -0.575 41.434 42.059 -0.083 0.000 0.899 109 L HN 0.396 nan 8.230 nan 0.000 0.433 110 L N -1.641 119.551 121.223 -0.052 0.000 2.046 110 L HA -0.294 4.063 4.340 0.027 0.000 0.208 110 L C 2.607 179.632 176.870 0.257 0.000 1.077 110 L CA 1.610 56.444 54.840 -0.010 0.000 0.747 110 L CB -1.011 40.921 42.059 -0.212 0.000 0.896 110 L HN 0.396 nan 8.230 nan 0.000 0.432 111 C N -0.641 118.765 119.300 0.176 0.000 2.425 111 C HA -0.141 4.335 4.460 0.027 0.000 0.277 111 C C 1.215 176.306 174.990 0.169 0.000 1.280 111 C CA 0.586 59.712 59.018 0.180 0.000 1.744 111 C CB -0.720 27.089 27.740 0.115 0.000 1.989 111 C HN 0.464 nan 8.230 nan 0.000 0.491 112 D N -0.760 119.720 120.400 0.133 0.000 2.468 112 D HA 0.310 4.967 4.640 0.027 0.000 0.272 112 D C -2.675 173.638 176.300 0.022 0.000 1.221 112 D CA -1.467 52.581 54.000 0.080 0.000 0.860 112 D CB 0.594 41.428 40.800 0.056 0.000 1.190 112 D HN 0.101 nan 8.370 nan 0.000 0.509 113 P HA 0.158 nan 4.420 nan 0.000 0.269 113 P C -0.687 176.436 177.300 -0.295 0.000 1.217 113 P CA -0.030 62.895 63.100 -0.291 0.000 0.783 113 P CB 0.490 31.643 31.700 -0.911 0.000 0.898 114 N N 1.951 120.506 118.700 -0.241 0.000 3.044 114 N HA 0.158 4.915 4.740 0.027 0.000 0.254 114 N C -1.796 173.578 175.510 -0.227 0.000 1.253 114 N CA -1.190 51.753 53.050 -0.178 0.000 0.944 114 N CB 0.652 39.086 38.487 -0.089 0.000 1.217 114 N HN 0.395 nan 8.380 nan 0.000 0.498 115 P HA -0.034 nan 4.420 nan 0.000 0.236 115 P C -0.046 177.186 177.300 -0.113 0.000 1.177 115 P CA 0.907 63.858 63.100 -0.247 0.000 0.773 115 P CB 0.531 32.094 31.700 -0.228 0.000 0.878 116 D N -0.400 119.951 120.400 -0.081 0.000 2.333 116 D HA -0.018 4.639 4.640 0.027 0.000 0.208 116 D C 0.190 176.462 176.300 -0.045 0.000 0.984 116 D CA 0.920 54.892 54.000 -0.047 0.000 0.873 116 D CB 0.073 40.855 40.800 -0.030 0.000 0.935 116 D HN 0.160 nan 8.370 nan 0.000 0.521 117 D N 0.963 121.329 120.400 -0.057 0.000 2.502 117 D HA 0.180 4.836 4.640 0.027 0.000 0.301 117 D C -2.630 173.634 176.300 -0.060 0.000 1.202 117 D CA -1.882 52.090 54.000 -0.047 0.000 0.878 117 D CB 1.235 42.014 40.800 -0.035 0.000 1.062 117 D HN -0.061 nan 8.370 nan 0.000 0.499 118 P HA 0.190 nan 4.420 nan 0.000 0.290 118 P C 0.913 178.176 177.300 -0.062 0.000 1.275 118 P CA -0.698 62.352 63.100 -0.083 0.000 0.841 118 P CB 2.209 33.852 31.700 -0.096 0.000 1.042 119 L N 2.091 123.276 121.223 -0.063 0.000 2.072 119 L HA 0.017 4.374 4.340 0.027 0.000 0.205 119 L C 0.449 177.286 176.870 -0.054 0.000 1.079 119 L CA 1.358 56.167 54.840 -0.051 0.000 0.752 119 L CB 0.215 42.244 42.059 -0.050 0.000 0.906 119 L HN 0.114 nan 8.230 nan 0.000 0.436 120 V N 0.369 120.236 119.914 -0.077 0.000 2.250 120 V HA 0.189 4.326 4.120 0.027 0.000 0.268 120 V C -1.596 174.450 176.094 -0.080 0.000 1.043 120 V CA -1.037 61.215 62.300 -0.079 0.000 0.814 120 V CB 0.584 32.339 31.823 -0.113 0.000 1.072 120 V HN 0.074 nan 8.190 nan 0.000 0.451 121 P HA -0.202 nan 4.420 nan 0.000 0.216 121 P C 1.354 178.637 177.300 -0.030 0.000 1.154 121 P CA 1.460 64.536 63.100 -0.040 0.000 0.865 121 P CB 0.369 32.056 31.700 -0.022 0.000 0.789 122 E N -0.864 119.326 120.200 -0.017 0.000 2.160 122 E HA -0.154 4.213 4.350 0.027 0.000 0.195 122 E C 1.984 178.592 176.600 0.014 0.000 0.991 122 E CA 1.012 57.418 56.400 0.010 0.000 0.810 122 E CB -1.026 28.692 29.700 0.031 0.000 0.742 122 E HN 0.319 nan 8.360 nan 0.000 0.466 123 I N 0.676 121.213 120.570 -0.054 0.000 2.277 123 I HA -0.171 4.015 4.170 0.027 0.000 0.243 123 I C 2.359 178.462 176.117 -0.024 0.000 1.094 123 I CA 0.830 62.075 61.300 -0.091 0.000 1.393 123 I CB -0.343 37.410 38.000 -0.412 0.000 1.078 123 I HN 0.116 nan 8.210 nan 0.000 0.417 124 A N 0.909 123.677 122.820 -0.088 0.000 1.917 124 A HA -0.285 4.052 4.320 0.027 0.000 0.219 124 A C 2.457 180.045 177.584 0.008 0.000 1.182 124 A CA 1.885 53.873 52.037 -0.082 0.000 0.633 124 A CB -0.749 18.187 19.000 -0.107 0.000 0.819 124 A HN 0.333 nan 8.150 nan 0.000 0.448 125 R N -0.261 120.247 120.500 0.013 0.000 2.096 125 R HA -0.150 4.206 4.340 0.027 0.000 0.240 125 R C 1.971 178.301 176.300 0.050 0.000 1.139 125 R CA 1.982 58.098 56.100 0.028 0.000 0.952 125 R CB -0.375 29.940 30.300 0.026 0.000 0.854 125 R HN 0.570 nan 8.270 nan 0.000 0.436 126 I N -0.252 120.373 120.570 0.091 0.000 2.252 126 I HA -0.280 3.906 4.170 0.027 0.000 0.245 126 I C 2.262 178.443 176.117 0.108 0.000 1.102 126 I CA 1.130 62.507 61.300 0.127 0.000 1.385 126 I CB -1.177 36.959 38.000 0.227 0.000 1.064 126 I HN 0.232 nan 8.210 nan 0.000 0.414 127 Y N 2.257 122.518 120.300 -0.065 0.000 2.114 127 Y HA -0.314 4.251 4.550 0.024 0.000 0.282 127 Y C 2.629 178.412 175.900 -0.196 0.000 1.165 127 Y CA 2.103 60.010 58.100 -0.321 0.000 1.148 127 Y CB -0.182 37.920 38.460 -0.597 0.000 0.972 127 Y HN 0.022 nan 8.280 nan 0.000 0.504 128 K N -1.359 119.045 120.400 0.006 0.000 2.228 128 K HA -0.051 4.285 4.320 0.027 0.000 0.202 128 K C 1.854 178.418 176.600 -0.061 0.000 1.051 128 K CA 1.536 57.808 56.287 -0.025 0.000 0.960 128 K CB 0.023 32.540 32.500 0.029 0.000 0.743 128 K HN 0.516 nan 8.250 nan 0.000 0.458 129 T N -3.052 111.477 114.554 -0.041 0.000 2.990 129 T HA 0.055 4.422 4.350 0.027 0.000 0.249 129 T C 0.349 175.028 174.700 -0.036 0.000 1.039 129 T CA 0.041 62.123 62.100 -0.030 0.000 1.036 129 T CB 0.407 69.271 68.868 -0.006 0.000 0.994 129 T HN -0.145 nan 8.240 nan 0.000 0.489 130 D N 0.341 120.717 120.400 -0.041 0.000 2.978 130 D HA 0.314 4.970 4.640 0.027 0.000 0.268 130 D C 0.963 177.243 176.300 -0.033 0.000 1.252 130 D CA -0.375 53.608 54.000 -0.029 0.000 0.771 130 D CB 0.709 41.512 40.800 0.005 0.000 1.361 130 D HN -0.074 nan 8.370 nan 0.000 0.558 131 R N 0.671 121.097 120.500 -0.125 0.000 2.185 131 R HA -0.146 4.211 4.340 0.027 0.000 0.247 131 R C 1.365 177.653 176.300 -0.019 0.000 1.159 131 R CA 1.857 57.850 56.100 -0.177 0.000 0.988 131 R CB 0.108 30.230 30.300 -0.297 0.000 0.871 131 R HN 0.404 nan 8.270 nan 0.000 0.458 132 E N -0.522 119.665 120.200 -0.021 0.000 2.072 132 E HA -0.149 4.217 4.350 0.027 0.000 0.190 132 E C 1.749 178.352 176.600 0.005 0.000 0.982 132 E CA 0.917 57.313 56.400 -0.007 0.000 0.803 132 E CB -0.087 29.602 29.700 -0.019 0.000 0.755 132 E HN 0.220 nan 8.360 nan 0.000 0.453 133 K N 0.459 120.868 120.400 0.015 0.000 2.057 133 K HA -0.207 4.129 4.320 0.027 0.000 0.207 133 K C 2.181 178.787 176.600 0.010 0.000 1.049 133 K CA 1.227 57.517 56.287 0.006 0.000 0.931 133 K CB -0.232 32.280 32.500 0.021 0.000 0.714 133 K HN 0.146 nan 8.250 nan 0.000 0.440 134 Y N 2.350 122.632 120.300 -0.029 0.000 2.081 134 Y HA -0.300 4.264 4.550 0.024 0.000 0.280 134 Y C 1.846 177.734 175.900 -0.019 0.000 1.163 134 Y CA 2.179 60.302 58.100 0.038 0.000 1.135 134 Y CB -0.392 38.118 38.460 0.083 0.000 0.970 134 Y HN 0.208 nan 8.280 nan 0.000 0.498 135 N N 0.458 119.170 118.700 0.021 0.000 2.149 135 N HA -0.163 4.593 4.740 0.027 0.000 0.188 135 N C 1.878 177.282 175.510 -0.177 0.000 1.019 135 N CA 1.546 54.534 53.050 -0.104 0.000 0.857 135 N CB -0.424 38.060 38.487 -0.004 0.000 0.997 135 N HN 0.467 nan 8.380 nan 0.000 0.426 136 R N 0.678 121.098 120.500 -0.133 0.000 2.082 136 R HA -0.017 4.339 4.340 0.027 0.000 0.234 136 R C 2.324 178.514 176.300 -0.184 0.000 1.136 136 R CA 1.167 57.193 56.100 -0.122 0.000 0.935 136 R CB -0.506 29.742 30.300 -0.087 0.000 0.842 136 R HN 0.255 nan 8.270 nan 0.000 0.430 137 I N 0.553 120.931 120.570 -0.320 0.000 2.179 137 I HA -0.252 3.935 4.170 0.027 0.000 0.242 137 I C 2.703 178.481 176.117 -0.565 0.000 1.088 137 I CA 1.295 62.282 61.300 -0.522 0.000 1.357 137 I CB -0.607 36.797 38.000 -0.992 0.000 1.051 137 I HN 0.202 nan 8.210 nan 0.000 0.409 138 A N 0.915 123.371 122.820 -0.607 0.000 1.908 138 A HA -0.222 4.114 4.320 0.027 0.000 0.218 138 A C 2.458 179.985 177.584 -0.095 0.000 1.181 138 A CA 1.573 53.402 52.037 -0.347 0.000 0.627 138 A CB -0.648 17.977 19.000 -0.624 0.000 0.818 138 A HN 0.305 nan 8.150 nan 0.000 0.445 139 R N -0.848 119.570 120.500 -0.136 0.000 2.091 139 R HA -0.170 4.187 4.340 0.027 0.000 0.238 139 R C 2.197 178.546 176.300 0.082 0.000 1.136 139 R CA 1.797 57.888 56.100 -0.016 0.000 0.959 139 R CB -0.245 30.028 30.300 -0.044 0.000 0.856 139 R HN 0.685 nan 8.270 nan 0.000 0.437 140 E N -0.836 119.415 120.200 0.085 0.000 2.072 140 E HA -0.191 4.176 4.350 0.027 0.000 0.191 140 E C 1.574 178.336 176.600 0.270 0.000 0.985 140 E CA 1.237 57.721 56.400 0.140 0.000 0.801 140 E CB -0.048 29.729 29.700 0.127 0.000 0.750 140 E HN 0.313 nan 8.360 nan 0.000 0.452 141 W N 0.487 121.839 121.300 0.088 0.000 2.388 141 W HA -0.097 4.573 4.660 0.017 0.000 0.294 141 W C 2.385 179.108 176.519 0.340 0.000 1.212 141 W CA 1.395 58.917 57.345 0.295 0.000 1.271 141 W CB -0.966 28.720 29.460 0.378 0.000 1.126 141 W HN 0.045 nan 8.180 nan 0.000 0.535 142 T N 0.120 114.984 114.554 0.517 0.000 2.746 142 T HA -0.246 4.120 4.350 0.027 0.000 0.267 142 T C 1.663 176.479 174.700 0.193 0.000 1.039 142 T CA 1.825 64.171 62.100 0.411 0.000 1.142 142 T CB -0.308 68.807 68.868 0.412 0.000 0.866 142 T HN 0.257 nan 8.240 nan 0.000 0.444 143 Q N 0.597 120.477 119.800 0.134 0.000 2.083 143 Q HA -0.030 4.327 4.340 0.027 0.000 0.198 143 Q C 2.417 178.392 176.000 -0.042 0.000 0.969 143 Q CA 1.126 56.951 55.803 0.037 0.000 0.838 143 Q CB -0.102 28.649 28.738 0.022 0.000 0.900 143 Q HN 0.466 nan 8.270 nan 0.000 0.436 144 K N -0.299 120.030 120.400 -0.118 0.000 2.026 144 K HA -0.152 4.185 4.320 0.027 0.000 0.208 144 K C 1.396 177.751 176.600 -0.408 0.000 1.048 144 K CA 1.518 57.561 56.287 -0.407 0.000 0.929 144 K CB 0.008 31.990 32.500 -0.863 0.000 0.713 144 K HN 0.215 nan 8.250 nan 0.000 0.439 145 Y N -1.649 118.663 120.300 0.020 0.000 2.483 145 Y HA 0.313 4.877 4.550 0.024 0.000 0.258 145 Y C 1.516 177.421 175.900 0.008 0.000 1.083 145 Y CA 0.039 58.155 58.100 0.026 0.000 1.283 145 Y CB 0.692 39.198 38.460 0.078 0.000 1.178 145 Y HN -0.018 nan 8.280 nan 0.000 0.515 146 A N 0.249 123.115 122.820 0.076 0.000 2.470 146 A HA 0.466 4.802 4.320 0.027 0.000 0.251 146 A C 0.485 177.992 177.584 -0.127 0.000 1.245 146 A CA -0.105 51.825 52.037 -0.178 0.000 0.932 146 A CB -0.124 18.492 19.000 -0.639 0.000 1.037 146 A HN 0.247 nan 8.150 nan 0.000 0.522 147 M N 0.000 119.582 119.600 -0.030 0.000 2.572 147 M HA 0.000 4.496 4.480 0.027 0.000 0.227 147 M CA 0.000 55.293 55.300 -0.011 0.000 0.988 147 M CB 0.000 32.593 32.600 -0.011 0.000 1.302 147 M HN 0.000 nan 8.290 nan 0.000 0.411