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 1g78_1_A DATA FIRST_RESID 20 DATA SEQUENCE GGLRRRDLPA DPLTLFERWL SQACEAKLAD PTAXVVATVD EHGQPYQRIV DATA SEQUENCE LLKHYDEKGX VFYTNLGSRK AHQIENNPRV SLLFPWHTLE RQVXVIGKAE DATA SEQUENCE RLSTLEVXKY FHSRPRDSQI GAWVSKQSSR ISARGILESK FLELKQKFQQ DATA SEQUENCE GEVPLPSFWG GFRVSLEQIE FWQGGEHRLH DRFLYQREND AWKIDRLAP 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 20 G HA2 0.000 nan 3.960 nan 0.000 0.244 20 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 20 G C 0.000 174.905 174.900 0.008 0.000 0.946 20 G CA 0.000 45.098 45.100 -0.003 0.000 0.502 21 G N -0.841 107.969 108.800 0.015 0.000 2.408 21 G HA2 0.408 4.368 3.960 0.000 0.000 0.682 21 G HA3 0.408 4.368 3.960 0.000 0.000 0.682 21 G C -1.823 173.125 174.900 0.081 0.000 1.303 21 G CA -0.188 44.933 45.100 0.035 0.000 0.966 21 G HN 1.279 nan 8.290 nan 0.000 0.560 22 L N 0.648 121.949 121.223 0.130 0.000 2.415 22 L HA 0.772 5.112 4.340 0.000 0.000 0.268 22 L C -0.135 176.893 176.870 0.263 0.000 0.984 22 L CA -0.817 54.145 54.840 0.203 0.000 0.853 22 L CB 1.349 43.602 42.059 0.323 0.000 1.215 22 L HN 0.641 nan 8.230 nan 0.000 0.419 23 R N 3.020 123.603 120.500 0.138 0.000 2.532 23 R HA 0.427 4.767 4.340 0.000 0.000 0.295 23 R C 0.989 177.267 176.300 -0.035 0.000 0.968 23 R CA -0.631 55.550 56.100 0.134 0.000 0.916 23 R CB 1.402 31.743 30.300 0.068 0.000 1.124 23 R HN 0.646 nan 8.270 nan 0.000 0.463 24 R N 2.458 122.964 120.500 0.011 0.000 2.096 24 R HA -0.211 4.129 4.340 0.000 0.000 0.240 24 R C 1.669 177.839 176.300 -0.215 0.000 1.139 24 R CA 2.296 58.220 56.100 -0.294 0.000 0.952 24 R CB 0.012 30.332 30.300 0.035 0.000 0.854 24 R HN 0.597 nan 8.270 nan 0.000 0.436 25 R N -0.257 120.191 120.500 -0.087 0.000 2.249 25 R HA -0.093 4.247 4.340 0.000 0.000 0.230 25 R C 0.422 176.669 176.300 -0.089 0.000 1.121 25 R CA 1.819 57.877 56.100 -0.070 0.000 0.997 25 R CB -0.147 30.135 30.300 -0.029 0.000 0.867 25 R HN 0.231 nan 8.270 nan 0.000 0.465 26 D N 0.318 120.649 120.400 -0.115 0.000 2.363 26 D HA 0.101 4.741 4.640 0.000 0.000 0.214 26 D C -0.374 175.832 176.300 -0.157 0.000 1.093 26 D CA -0.028 53.908 54.000 -0.106 0.000 0.837 26 D CB 0.299 41.059 40.800 -0.067 0.000 0.948 26 D HN 0.072 nan 8.370 nan 0.000 0.507 27 L N 2.911 123.994 121.223 -0.233 0.000 2.349 27 L HA 0.273 4.613 4.340 0.000 0.000 0.275 27 L C -1.638 175.139 176.870 -0.155 0.000 1.115 27 L CA -1.602 53.082 54.840 -0.260 0.000 0.820 27 L CB 0.069 41.883 42.059 -0.408 0.000 1.135 27 L HN -0.130 nan 8.230 nan 0.000 0.445 28 P HA 0.202 nan 4.420 nan 0.000 0.276 28 P C -0.084 177.213 177.300 -0.004 0.000 1.244 28 P CA -0.509 62.540 63.100 -0.085 0.000 0.801 28 P CB 1.085 32.707 31.700 -0.131 0.000 1.006 29 A N 1.184 124.015 122.820 0.018 0.000 1.930 29 A HA -0.097 4.223 4.320 0.000 0.000 0.217 29 A C 1.002 178.665 177.584 0.132 0.000 1.175 29 A CA 1.325 53.417 52.037 0.091 0.000 0.627 29 A CB -0.781 18.269 19.000 0.083 0.000 0.815 29 A HN 0.621 nan 8.150 nan 0.000 0.443 30 D N -0.833 119.569 120.400 0.002 0.000 2.274 30 D HA 0.265 4.905 4.640 0.000 0.000 0.239 30 D C -1.635 174.410 176.300 -0.424 0.000 1.104 30 D CA -2.422 51.489 54.000 -0.147 0.000 0.840 30 D CB 1.403 42.185 40.800 -0.029 0.000 1.100 30 D HN 0.027 nan 8.370 nan 0.000 0.477 31 P HA -0.134 nan 4.420 nan 0.000 0.219 31 P C 1.778 178.776 177.300 -0.502 0.000 1.146 31 P CA 0.663 63.061 63.100 -1.169 0.000 0.808 31 P CB 0.455 31.178 31.700 -1.629 0.000 0.779 32 L N -0.698 120.328 121.223 -0.328 0.000 2.131 32 L HA -0.130 4.210 4.340 0.000 0.000 0.210 32 L C 2.531 179.410 176.870 0.015 0.000 1.092 32 L CA 1.736 56.540 54.840 -0.060 0.000 0.759 32 L CB -1.509 40.580 42.059 0.050 0.000 0.903 32 L HN 0.044 nan 8.230 nan 0.000 0.435 33 T N 0.231 114.731 114.554 -0.089 0.000 2.708 33 T HA -0.208 4.142 4.350 0.000 0.000 0.266 33 T C 1.813 176.427 174.700 -0.143 0.000 1.037 33 T CA 1.344 63.398 62.100 -0.076 0.000 1.146 33 T CB -0.231 68.577 68.868 -0.099 0.000 0.865 33 T HN 0.121 nan 8.240 nan 0.000 0.435 34 L N 0.598 121.631 121.223 -0.317 0.000 2.093 34 L HA 0.145 4.485 4.340 0.000 0.000 0.208 34 L C 1.973 178.611 176.870 -0.386 0.000 1.085 34 L CA 1.444 55.965 54.840 -0.533 0.000 0.755 34 L CB -0.873 40.523 42.059 -1.105 0.000 0.904 34 L HN 0.296 nan 8.230 nan 0.000 0.435 35 F N 0.410 120.207 119.950 -0.255 0.000 2.134 35 F HA -0.219 4.308 4.527 0.000 0.000 0.299 35 F C 2.486 178.256 175.800 -0.050 0.000 1.097 35 F CA 1.930 59.890 58.000 -0.068 0.000 1.264 35 F CB -0.128 38.760 39.000 -0.186 0.000 1.001 35 F HN 0.297 nan 8.300 nan 0.000 0.479 36 E N 0.173 120.332 120.200 -0.067 0.000 2.085 36 E HA -0.264 4.086 4.350 0.000 0.000 0.194 36 E C 2.349 178.886 176.600 -0.104 0.000 0.994 36 E CA 1.360 57.718 56.400 -0.070 0.000 0.801 36 E CB -0.087 29.689 29.700 0.128 0.000 0.743 36 E HN 0.394 nan 8.360 nan 0.000 0.453 37 R N -0.535 119.935 120.500 -0.050 0.000 2.073 37 R HA -0.149 4.191 4.340 0.000 0.000 0.234 37 R C 2.075 178.420 176.300 0.076 0.000 1.134 37 R CA 1.913 58.021 56.100 0.014 0.000 0.952 37 R CB -0.364 29.966 30.300 0.050 0.000 0.850 37 R HN 0.315 nan 8.270 nan 0.000 0.433 38 W N 0.395 121.576 121.300 -0.198 0.000 2.363 38 W HA -0.103 4.557 4.660 0.000 0.000 0.296 38 W C 1.896 178.060 176.519 -0.592 0.000 1.212 38 W CA 0.387 57.586 57.345 -0.244 0.000 1.260 38 W CB -0.933 28.563 29.460 0.060 0.000 1.131 38 W HN 0.128 nan 8.180 nan 0.000 0.530 39 L N 0.281 121.247 121.223 -0.428 0.000 2.027 39 L HA -0.152 4.188 4.340 0.000 0.000 0.206 39 L C 2.656 179.290 176.870 -0.393 0.000 1.074 39 L CA 2.540 57.017 54.840 -0.605 0.000 0.745 39 L CB -1.589 40.092 42.059 -0.629 0.000 0.898 39 L HN -0.056 nan 8.230 nan 0.000 0.433 40 S N -0.947 114.611 115.700 -0.237 0.000 2.359 40 S HA -0.302 4.168 4.470 0.000 0.000 0.223 40 S C 1.985 176.477 174.600 -0.180 0.000 1.039 40 S CA 1.886 59.998 58.200 -0.147 0.000 1.042 40 S CB -0.336 62.817 63.200 -0.079 0.000 0.915 40 S HN 0.685 nan 8.310 nan 0.000 0.439 41 Q N 0.209 119.888 119.800 -0.202 0.000 2.170 41 Q HA -0.011 4.329 4.340 0.000 0.000 0.203 41 Q C 2.516 178.334 176.000 -0.304 0.000 0.976 41 Q CA 1.305 56.979 55.803 -0.216 0.000 0.858 41 Q CB -0.397 28.220 28.738 -0.201 0.000 0.907 41 Q HN 0.736 nan 8.270 nan 0.000 0.433 42 A N 0.206 122.742 122.820 -0.474 0.000 1.877 42 A HA -0.196 4.124 4.320 0.000 0.000 0.216 42 A C 2.287 179.667 177.584 -0.339 0.000 1.186 42 A CA 1.331 53.020 52.037 -0.579 0.000 0.620 42 A CB -0.888 17.456 19.000 -1.093 0.000 0.822 42 A HN 0.497 nan 8.150 nan 0.000 0.443 43 C N -0.559 118.587 119.300 -0.258 0.000 2.453 43 C HA -0.083 4.377 4.460 0.000 0.000 0.277 43 C C 2.677 177.597 174.990 -0.115 0.000 1.262 43 C CA 1.068 60.003 59.018 -0.138 0.000 1.718 43 C CB -1.080 26.608 27.740 -0.086 0.000 2.031 43 C HN 0.756 nan 8.230 nan 0.000 0.480 44 E N 1.433 121.557 120.200 -0.126 0.000 2.160 44 E HA -0.208 4.142 4.350 0.000 0.000 0.195 44 E C 1.909 178.448 176.600 -0.102 0.000 0.991 44 E CA 1.664 58.005 56.400 -0.099 0.000 0.810 44 E CB -0.145 29.494 29.700 -0.101 0.000 0.742 44 E HN 0.616 nan 8.360 nan 0.000 0.466 45 A N 0.588 123.326 122.820 -0.136 0.000 2.278 45 A HA 0.087 4.407 4.320 0.000 0.000 0.212 45 A C 0.394 177.917 177.584 -0.102 0.000 1.213 45 A CA 0.319 52.282 52.037 -0.123 0.000 0.840 45 A CB -0.035 18.868 19.000 -0.160 0.000 0.866 45 A HN 0.205 nan 8.150 nan 0.000 0.489 46 K N -0.799 119.545 120.400 -0.092 0.000 3.077 46 K HA -0.163 4.157 4.320 0.000 0.000 0.264 46 K C -0.282 176.281 176.600 -0.062 0.000 1.008 46 K CA 0.603 56.852 56.287 -0.063 0.000 0.740 46 K CB -2.420 30.054 32.500 -0.043 0.000 1.273 46 K HN 0.608 nan 8.250 nan 0.000 0.477 47 L N 0.114 121.282 121.223 -0.091 0.000 2.464 47 L HA 0.366 4.706 4.340 0.000 0.000 0.264 47 L C 1.179 178.037 176.870 -0.020 0.000 1.199 47 L CA -0.404 54.394 54.840 -0.071 0.000 0.818 47 L CB 0.483 42.473 42.059 -0.115 0.000 1.102 47 L HN 0.350 nan 8.230 nan 0.000 0.473 48 A N 1.044 123.869 122.820 0.007 0.000 2.462 48 A HA 0.081 4.401 4.320 0.000 0.000 0.243 48 A C 0.197 177.827 177.584 0.076 0.000 1.076 48 A CA -0.382 51.677 52.037 0.037 0.000 0.773 48 A CB -0.136 18.887 19.000 0.039 0.000 1.010 48 A HN 0.916 nan 8.150 nan 0.000 0.493 49 D N 1.916 122.369 120.400 0.089 0.000 2.894 49 D HA -0.148 4.492 4.640 0.000 0.000 0.216 49 D C -1.862 174.557 176.300 0.199 0.000 1.245 49 D CA 0.848 54.928 54.000 0.134 0.000 0.728 49 D CB -0.772 40.106 40.800 0.131 0.000 0.924 49 D HN 0.368 nan 8.370 nan 0.000 0.395 50 P HA -0.156 nan 4.420 nan 0.000 0.219 50 P C 1.627 179.225 177.300 0.496 0.000 1.146 50 P CA 1.448 64.689 63.100 0.235 0.000 0.808 50 P CB 0.088 31.794 31.700 0.010 0.000 0.779 51 T N -4.321 110.461 114.554 0.381 0.000 3.129 51 T HA 0.377 4.727 4.350 0.000 0.000 0.251 51 T C 0.934 175.870 174.700 0.394 0.000 1.117 51 T CA -0.045 62.329 62.100 0.458 0.000 1.034 51 T CB -0.579 68.499 68.868 0.349 0.000 0.968 51 T HN -0.007 nan 8.240 nan 0.000 0.526 55 V N 4.764 124.486 119.914 -0.320 0.000 2.370 55 V HA 0.944 5.064 4.120 0.000 0.000 0.283 55 V C 0.393 176.359 176.094 -0.213 0.000 1.023 55 V CA 0.389 62.496 62.300 -0.322 0.000 0.857 55 V CB 1.448 32.971 31.823 -0.501 0.000 0.985 55 V HN 1.406 nan 8.190 nan 0.000 0.443 56 A N 5.110 127.832 122.820 -0.164 0.000 2.317 56 A HA 0.920 5.240 4.320 0.000 0.000 0.327 56 A C 0.183 177.719 177.584 -0.080 0.000 1.178 56 A CA -0.024 51.954 52.037 -0.099 0.000 0.817 56 A CB 1.347 20.295 19.000 -0.087 0.000 1.189 56 A HN 1.184 nan 8.150 nan 0.000 0.489 57 T N -1.375 113.158 114.554 -0.035 0.000 2.888 57 T HA 0.756 5.106 4.350 0.000 0.000 0.288 57 T C -0.666 174.051 174.700 0.030 0.000 1.063 57 T CA -0.735 61.344 62.100 -0.035 0.000 1.010 57 T CB 1.353 70.177 68.868 -0.073 0.000 1.214 57 T HN 0.710 nan 8.240 nan 0.000 0.533 58 V N 2.103 122.025 119.914 0.014 0.000 2.588 58 V HA 0.507 4.627 4.120 0.000 0.000 0.304 58 V C -0.401 175.713 176.094 0.034 0.000 1.042 58 V CA -0.999 61.333 62.300 0.053 0.000 0.877 58 V CB 1.572 33.405 31.823 0.016 0.000 0.996 58 V HN 1.152 nan 8.190 nan 0.000 0.425 59 D N 2.551 123.005 120.400 0.090 0.000 2.478 59 D HA 0.087 4.727 4.640 0.000 0.000 0.269 59 D C 1.148 177.407 176.300 -0.067 0.000 1.232 59 D CA -0.313 53.684 54.000 -0.004 0.000 1.059 59 D CB 0.550 41.374 40.800 0.040 0.000 1.104 59 D HN 0.719 nan 8.370 nan 0.000 0.566 60 E N -0.797 119.283 120.200 -0.201 0.000 2.401 60 E HA -0.255 4.096 4.350 0.000 0.000 0.199 60 E C 0.510 176.901 176.600 -0.349 0.000 1.023 60 E CA 1.018 57.241 56.400 -0.295 0.000 0.859 60 E CB -0.537 28.935 29.700 -0.379 0.000 0.780 60 E HN 0.623 nan 8.360 nan 0.000 0.523 61 H N -0.724 118.367 119.070 0.034 0.000 2.551 61 H HA 0.301 4.857 4.556 0.000 0.000 0.271 61 H C 1.009 176.352 175.328 0.024 0.000 0.984 61 H CA 0.186 56.251 56.048 0.028 0.000 1.164 61 H CB 1.297 31.078 29.762 0.033 0.000 1.437 61 H HN 0.372 nan 8.280 nan 0.000 0.550 62 G N 1.083 109.931 108.800 0.081 0.000 2.157 62 G HA2 -0.322 3.638 3.960 0.000 0.000 0.239 62 G HA3 -0.322 3.638 3.960 0.000 0.000 0.239 62 G C 0.218 175.155 174.900 0.062 0.000 0.982 62 G CA 0.040 45.175 45.100 0.057 0.000 0.650 62 G HN 0.403 nan 8.290 nan 0.000 0.527 63 Q N 1.796 121.659 119.800 0.105 0.000 2.337 63 Q HA 0.535 4.875 4.340 0.000 0.000 0.255 63 Q C -1.929 174.122 176.000 0.084 0.000 0.997 63 Q CA -2.227 53.619 55.803 0.072 0.000 0.925 63 Q CB 1.231 30.034 28.738 0.110 0.000 1.212 63 Q HN 0.340 nan 8.270 nan 0.000 0.436 64 P HA 0.091 nan 4.420 nan 0.000 0.274 64 P C -1.320 175.936 177.300 -0.074 0.000 1.231 64 P CA -0.033 63.074 63.100 0.011 0.000 0.790 64 P CB 0.626 32.304 31.700 -0.037 0.000 0.951 65 Y N -0.203 120.066 120.300 -0.052 0.000 2.477 65 Y HA 0.409 4.959 4.550 -0.000 0.000 0.347 65 Y C 0.563 176.417 175.900 -0.077 0.000 0.981 65 Y CA -0.373 57.695 58.100 -0.055 0.000 1.033 65 Y CB 2.632 41.064 38.460 -0.046 0.000 1.245 65 Y HN 0.316 nan 8.280 nan 0.000 0.455 66 Q N 3.443 123.286 119.800 0.071 0.000 2.423 66 Q HA 0.758 5.098 4.340 0.000 0.000 0.278 66 Q C -1.202 174.791 176.000 -0.013 0.000 1.097 66 Q CA -1.418 54.377 55.803 -0.013 0.000 0.809 66 Q CB 3.307 32.008 28.738 -0.061 0.000 1.391 66 Q HN 0.631 nan 8.270 nan 0.000 0.428 67 R N 0.974 121.435 120.500 -0.065 0.000 2.687 67 R HA 0.422 4.762 4.340 0.000 0.000 0.265 67 R C -1.866 174.363 176.300 -0.118 0.000 1.048 67 R CA -0.570 55.493 56.100 -0.062 0.000 0.884 67 R CB 0.328 30.604 30.300 -0.040 0.000 1.258 67 R HN 0.669 nan 8.270 nan 0.000 0.469 68 I N 2.041 122.555 120.570 -0.093 0.000 2.472 68 I HA 0.444 4.614 4.170 0.000 0.000 0.290 68 I C 0.519 176.562 176.117 -0.123 0.000 1.016 68 I CA -0.814 60.416 61.300 -0.118 0.000 1.348 68 I CB 1.666 39.631 38.000 -0.058 0.000 1.417 68 I HN 0.550 nan 8.210 nan 0.000 0.521 69 V N 4.564 124.364 119.914 -0.190 0.000 3.130 69 V HA 0.570 4.690 4.120 0.000 0.000 0.310 69 V C -0.882 175.170 176.094 -0.070 0.000 1.158 69 V CA -1.012 61.195 62.300 -0.154 0.000 1.029 69 V CB 2.107 33.678 31.823 -0.420 0.000 1.057 69 V HN 0.499 nan 8.190 nan 0.000 0.436 70 L N 2.589 123.855 121.223 0.072 0.000 2.275 70 L HA 0.495 4.835 4.340 0.000 0.000 0.288 70 L C -0.262 176.732 176.870 0.206 0.000 1.046 70 L CA -0.717 54.212 54.840 0.148 0.000 0.805 70 L CB 1.522 43.704 42.059 0.206 0.000 1.193 70 L HN 0.687 nan 8.230 nan 0.000 0.426 71 L N 4.741 126.107 121.223 0.239 0.000 2.410 71 L HA 0.102 4.442 4.340 0.000 0.000 0.273 71 L C 0.827 177.895 176.870 0.329 0.000 1.144 71 L CA 0.708 55.737 54.840 0.317 0.000 0.863 71 L CB 0.165 42.506 42.059 0.470 0.000 1.140 71 L HN 0.487 nan 8.230 nan 0.000 0.463 72 K N 3.879 124.457 120.400 0.297 0.000 2.367 72 K HA 0.220 4.540 4.320 0.000 0.000 0.195 72 K C -0.182 176.637 176.600 0.365 0.000 1.060 72 K CA 0.276 56.735 56.287 0.286 0.000 1.022 72 K CB 0.070 32.670 32.500 0.168 0.000 0.894 72 K HN 0.782 nan 8.250 nan 0.000 0.540 73 H N -0.768 118.453 119.070 0.251 0.000 3.043 73 H HA 0.200 4.756 4.556 0.000 0.000 0.317 73 H C -1.865 173.633 175.328 0.283 0.000 1.321 73 H CA -0.646 55.528 56.048 0.210 0.000 1.243 73 H CB 1.367 31.201 29.762 0.121 0.000 1.924 73 H HN -0.056 nan 8.280 nan 0.000 0.527 74 Y N 1.609 121.470 120.300 -0.732 0.000 2.558 74 Y HA 0.553 5.103 4.550 0.000 0.000 0.333 74 Y C -1.808 173.838 175.900 -0.423 0.000 1.125 74 Y CA -0.749 57.119 58.100 -0.386 0.000 1.039 74 Y CB 1.553 39.944 38.460 -0.115 0.000 1.331 74 Y HN 0.765 nan 8.280 nan 0.000 0.456 75 D N -0.196 120.177 120.400 -0.045 0.000 2.792 75 D HA 0.119 4.759 4.640 0.000 0.000 0.335 75 D C 0.492 176.855 176.300 0.105 0.000 1.353 75 D CA -0.302 53.702 54.000 0.007 0.000 0.839 75 D CB 0.081 40.886 40.800 0.008 0.000 1.396 75 D HN 0.566 nan 8.370 nan 0.000 0.479 76 E N 0.610 120.877 120.200 0.111 0.000 2.267 76 E HA -0.232 4.118 4.350 0.000 0.000 0.197 76 E C 0.975 177.649 176.600 0.124 0.000 0.998 76 E CA 1.239 57.724 56.400 0.141 0.000 0.830 76 E CB -0.355 29.428 29.700 0.138 0.000 0.751 76 E HN 0.553 nan 8.360 nan 0.000 0.491 77 K N 0.624 121.085 120.400 0.103 0.000 2.296 77 K HA 0.104 4.424 4.320 0.000 0.000 0.200 77 K C 0.823 177.475 176.600 0.086 0.000 1.048 77 K CA 0.880 57.218 56.287 0.085 0.000 0.966 77 K CB 0.178 32.726 32.500 0.079 0.000 0.754 77 K HN 0.327 nan 8.250 nan 0.000 0.466 81 F N 2.531 122.322 119.950 -0.265 0.000 2.631 81 F HA 0.907 5.434 4.527 0.000 0.000 0.308 81 F C -1.834 173.651 175.800 -0.525 0.000 1.097 81 F CA -1.088 56.757 58.000 -0.258 0.000 0.952 81 F CB 1.395 40.344 39.000 -0.086 0.000 1.307 81 F HN 0.384 nan 8.300 nan 0.000 0.450 82 Y N 0.592 120.840 120.300 -0.087 0.000 2.420 82 Y HA 0.743 5.293 4.550 -0.000 0.000 0.334 82 Y C 0.529 176.315 175.900 -0.191 0.000 1.094 82 Y CA -0.650 57.225 58.100 -0.374 0.000 1.126 82 Y CB 2.105 40.249 38.460 -0.527 0.000 1.217 82 Y HN 0.983 nan 8.280 nan 0.000 0.462 83 T N 0.840 115.184 114.554 -0.350 0.000 2.739 83 T HA 0.240 4.590 4.350 0.000 0.000 0.303 83 T C -1.661 172.824 174.700 -0.358 0.000 1.389 83 T CA -1.018 61.005 62.100 -0.127 0.000 1.001 83 T CB 1.130 70.135 68.868 0.229 0.000 1.436 83 T HN 0.696 nan 8.240 nan 0.000 0.500 84 N N 1.301 119.984 118.700 -0.028 0.000 2.458 84 N HA 0.297 5.037 4.740 0.000 0.000 0.270 84 N C 1.360 176.923 175.510 0.089 0.000 1.102 84 N CA -0.269 52.840 53.050 0.099 0.000 0.967 84 N CB 0.459 39.105 38.487 0.265 0.000 1.078 84 N HN 0.504 nan 8.380 nan 0.000 0.471 85 L N 2.405 123.669 121.223 0.069 0.000 2.549 85 L HA 0.070 4.410 4.340 0.000 0.000 0.229 85 L C 1.744 178.641 176.870 0.046 0.000 1.158 85 L CA 0.572 55.437 54.840 0.043 0.000 0.842 85 L CB -0.168 41.882 42.059 -0.016 0.000 0.952 85 L HN 0.738 nan 8.230 nan 0.000 0.452 86 G N -0.953 107.915 108.800 0.113 0.000 3.159 86 G HA2 0.033 3.993 3.960 0.000 0.000 0.232 86 G HA3 0.033 3.993 3.960 0.000 0.000 0.232 86 G C 0.720 175.790 174.900 0.282 0.000 1.116 86 G CA 0.234 45.431 45.100 0.163 0.000 0.767 86 G HN 0.358 nan 8.290 nan 0.000 0.547 87 S N -0.284 115.538 115.700 0.203 0.000 2.606 87 S HA 0.259 4.729 4.470 0.000 0.000 0.257 87 S C 1.416 176.142 174.600 0.211 0.000 1.327 87 S CA -0.389 57.912 58.200 0.168 0.000 0.984 87 S CB 1.336 64.612 63.200 0.126 0.000 0.941 87 S HN 0.264 nan 8.310 nan 0.000 0.576 88 R N 1.360 121.891 120.500 0.051 0.000 2.073 88 R HA -0.107 4.233 4.340 0.000 0.000 0.234 88 R C 2.466 178.738 176.300 -0.047 0.000 1.134 88 R CA 1.788 57.855 56.100 -0.056 0.000 0.952 88 R CB -0.526 29.663 30.300 -0.185 0.000 0.850 88 R HN 0.895 nan 8.270 nan 0.000 0.433 89 K N 0.632 121.007 120.400 -0.041 0.000 2.103 89 K HA -0.053 4.267 4.320 0.000 0.000 0.207 89 K C 2.104 178.643 176.600 -0.101 0.000 1.048 89 K CA 1.599 57.839 56.287 -0.080 0.000 0.930 89 K CB -0.235 32.228 32.500 -0.062 0.000 0.716 89 K HN 0.093 nan 8.250 nan 0.000 0.444 90 A N 1.667 124.479 122.820 -0.013 0.000 1.873 90 A HA -0.147 4.173 4.320 0.000 0.000 0.215 90 A C 1.812 179.369 177.584 -0.047 0.000 1.186 90 A CA 1.622 53.656 52.037 -0.006 0.000 0.616 90 A CB -0.935 18.138 19.000 0.121 0.000 0.823 90 A HN 0.498 nan 8.150 nan 0.000 0.442 91 H N -0.302 118.742 119.070 -0.044 0.000 2.319 91 H HA -0.138 4.418 4.556 0.000 0.000 0.299 91 H C 2.343 177.619 175.328 -0.088 0.000 1.092 91 H CA 2.125 58.139 56.048 -0.056 0.000 1.302 91 H CB -0.134 29.586 29.762 -0.070 0.000 1.373 91 H HN 0.619 nan 8.280 nan 0.000 0.497 92 Q N -0.122 119.678 119.800 -0.000 0.000 2.084 92 Q HA -0.125 4.216 4.340 0.000 0.000 0.202 92 Q C 2.344 178.291 176.000 -0.088 0.000 0.978 92 Q CA 1.475 57.236 55.803 -0.070 0.000 0.844 92 Q CB -0.063 28.603 28.738 -0.120 0.000 0.898 92 Q HN 0.500 nan 8.270 nan 0.000 0.426 93 I N 0.934 121.421 120.570 -0.139 0.000 2.286 93 I HA -0.260 3.910 4.170 0.000 0.000 0.248 93 I C 1.940 178.001 176.117 -0.093 0.000 1.115 93 I CA 1.188 62.383 61.300 -0.176 0.000 1.392 93 I CB -0.205 37.552 38.000 -0.406 0.000 1.065 93 I HN 0.241 nan 8.210 nan 0.000 0.418 94 E N 0.405 120.569 120.200 -0.061 0.000 2.204 94 E HA -0.224 4.126 4.350 0.000 0.000 0.195 94 E C 1.806 178.387 176.600 -0.031 0.000 0.990 94 E CA 0.935 57.317 56.400 -0.030 0.000 0.821 94 E CB -0.196 29.478 29.700 -0.044 0.000 0.750 94 E HN 0.495 nan 8.360 nan 0.000 0.477 95 N N 0.675 119.352 118.700 -0.038 0.000 2.409 95 N HA -0.085 4.655 4.740 0.000 0.000 0.174 95 N C -0.115 175.371 175.510 -0.040 0.000 1.037 95 N CA 0.503 53.530 53.050 -0.037 0.000 0.898 95 N CB 0.478 38.938 38.487 -0.044 0.000 1.010 95 N HN -0.027 nan 8.380 nan 0.000 0.445 96 N N 0.376 119.047 118.700 -0.047 0.000 2.599 96 N HA 0.213 4.953 4.740 0.000 0.000 0.283 96 N C -2.485 172.991 175.510 -0.056 0.000 1.160 96 N CA -1.345 51.679 53.050 -0.044 0.000 0.869 96 N CB 1.933 40.396 38.487 -0.041 0.000 1.448 96 N HN -0.050 nan 8.380 nan 0.000 0.535 97 P HA 0.028 nan 4.420 nan 0.000 0.242 97 P C -0.323 176.945 177.300 -0.052 0.000 1.197 97 P CA 0.240 63.307 63.100 -0.055 0.000 0.765 97 P CB 0.376 32.059 31.700 -0.028 0.000 0.936 98 R N 0.988 121.462 120.500 -0.043 0.000 2.370 98 R HA 0.328 4.668 4.340 0.000 0.000 0.309 98 R C 0.379 176.650 176.300 -0.049 0.000 1.059 98 R CA -0.157 55.920 56.100 -0.037 0.000 0.981 98 R CB 0.637 30.920 30.300 -0.027 0.000 0.972 98 R HN 0.043 nan 8.270 nan 0.000 0.437 99 V N -0.833 119.051 119.914 -0.050 0.000 3.040 99 V HA 0.732 4.852 4.120 0.000 0.000 0.312 99 V C -0.633 175.422 176.094 -0.065 0.000 1.115 99 V CA -0.804 61.456 62.300 -0.066 0.000 0.998 99 V CB 2.285 34.060 31.823 -0.080 0.000 1.042 99 V HN 0.649 nan 8.190 nan 0.000 0.433 100 S N 2.477 118.124 115.700 -0.088 0.000 2.536 100 S HA 0.844 5.314 4.470 0.000 0.000 0.298 100 S C -1.098 173.410 174.600 -0.153 0.000 1.083 100 S CA -0.747 57.393 58.200 -0.099 0.000 0.995 100 S CB 1.250 64.396 63.200 -0.090 0.000 1.058 100 S HN 0.882 nan 8.310 nan 0.000 0.488 101 L N 4.164 125.283 121.223 -0.174 0.000 2.381 101 L HA 0.653 4.993 4.340 0.000 0.000 0.274 101 L C -1.044 175.646 176.870 -0.300 0.000 0.988 101 L CA -0.705 53.966 54.840 -0.282 0.000 0.824 101 L CB 1.826 43.713 42.059 -0.287 0.000 1.263 101 L HN 0.618 nan 8.230 nan 0.000 0.410 102 L N 2.937 123.931 121.223 -0.381 0.000 2.376 102 L HA 0.557 4.898 4.340 0.000 0.000 0.275 102 L C -1.336 175.270 176.870 -0.440 0.000 0.987 102 L CA -0.262 54.393 54.840 -0.308 0.000 0.828 102 L CB 1.684 43.616 42.059 -0.211 0.000 1.249 102 L HN 0.327 nan 8.230 nan 0.000 0.409 103 F N 6.481 126.189 119.950 -0.403 0.000 2.390 103 F HA 0.358 4.885 4.527 0.000 0.000 0.361 103 F C -1.585 173.863 175.800 -0.586 0.000 1.124 103 F CA -1.797 55.812 58.000 -0.652 0.000 1.149 103 F CB 0.826 39.074 39.000 -1.253 0.000 1.160 103 F HN 0.345 nan 8.300 nan 0.000 0.501 104 P HA -0.021 nan 4.420 nan 0.000 0.237 104 P C -0.455 176.964 177.300 0.198 0.000 1.788 104 P CA -0.122 63.027 63.100 0.082 0.000 1.061 104 P CB -0.119 31.667 31.700 0.144 0.000 1.967 105 W N 1.481 122.843 121.300 0.104 0.000 3.121 105 W HA 0.136 4.796 4.660 0.000 0.000 0.441 105 W C 1.318 177.794 176.519 -0.071 0.000 0.878 105 W CA -0.407 56.920 57.345 -0.030 0.000 2.101 105 W CB -1.776 27.702 29.460 0.029 0.000 1.067 105 W HN 0.559 nan 8.180 nan 0.000 0.834 106 H N -2.308 116.863 119.070 0.169 0.000 2.491 106 H HA -0.118 4.438 4.556 0.000 0.000 0.290 106 H C 2.090 177.470 175.328 0.086 0.000 1.050 106 H CA 1.795 57.898 56.048 0.091 0.000 1.309 106 H CB -0.780 28.973 29.762 -0.014 0.000 1.392 106 H HN -0.016 nan 8.280 nan 0.000 0.554 107 T N -0.636 113.806 114.554 -0.187 0.000 2.977 107 T HA -0.074 4.276 4.350 0.000 0.000 0.271 107 T C 1.420 176.098 174.700 -0.037 0.000 1.105 107 T CA 0.898 62.949 62.100 -0.080 0.000 1.116 107 T CB -0.255 68.542 68.868 -0.119 0.000 0.878 107 T HN 0.453 nan 8.240 nan 0.000 0.509 108 L N 0.586 121.790 121.223 -0.031 0.000 2.818 108 L HA 0.348 4.688 4.340 0.000 0.000 0.243 108 L C 0.212 177.072 176.870 -0.017 0.000 1.185 108 L CA -0.169 54.630 54.840 -0.069 0.000 0.988 108 L CB -0.465 41.493 42.059 -0.167 0.000 1.292 108 L HN 0.307 nan 8.230 nan 0.000 0.519 109 E N 0.409 120.674 120.200 0.107 0.000 2.440 109 E HA -0.227 4.123 4.350 0.000 0.000 0.246 109 E C 0.023 176.833 176.600 0.349 0.000 1.165 109 E CA 0.460 57.009 56.400 0.249 0.000 0.726 109 E CB -1.081 28.678 29.700 0.098 0.000 1.271 109 E HN 0.546 nan 8.360 nan 0.000 0.397 110 R N 0.016 120.719 120.500 0.338 0.000 2.837 110 R HA 0.594 4.934 4.340 0.000 0.000 0.271 110 R C -0.620 175.970 176.300 0.484 0.000 0.993 110 R CA -0.608 55.712 56.100 0.366 0.000 0.931 110 R CB 2.030 32.294 30.300 -0.061 0.000 1.206 110 R HN 0.068 nan 8.270 nan 0.000 0.474 111 Q N 1.240 121.402 119.800 0.603 0.000 2.295 111 Q HA 0.483 4.823 4.340 0.000 0.000 0.268 111 Q C -1.618 174.607 176.000 0.375 0.000 1.010 111 Q CA -0.606 55.394 55.803 0.328 0.000 0.856 111 Q CB 2.741 31.508 28.738 0.047 0.000 1.349 111 Q HN 0.367 nan 8.270 nan 0.000 0.412 115 I N 2.672 123.235 120.570 -0.012 0.000 2.474 115 I HA 0.967 5.137 4.170 0.000 0.000 0.294 115 I C 0.626 176.752 176.117 0.015 0.000 1.005 115 I CA 0.233 61.532 61.300 -0.002 0.000 1.113 115 I CB 1.445 39.455 38.000 0.017 0.000 1.289 115 I HN 0.967 nan 8.210 nan 0.000 0.436 116 G N 5.794 114.596 108.800 0.002 0.000 2.430 116 G HA2 0.386 4.346 3.960 0.000 0.000 0.300 116 G HA3 0.386 4.346 3.960 0.000 0.000 0.300 116 G C -1.534 173.366 174.900 -0.001 0.000 1.330 116 G CA -0.667 44.440 45.100 0.011 0.000 0.813 116 G HN 0.282 nan 8.290 nan 0.000 0.487 117 K N 0.166 120.568 120.400 0.004 0.000 2.182 117 K HA 0.729 5.049 4.320 0.000 0.000 0.262 117 K C -0.066 176.540 176.600 0.010 0.000 0.957 117 K CA -0.490 55.795 56.287 -0.002 0.000 0.842 117 K CB 2.017 34.516 32.500 -0.002 0.000 1.099 117 K HN 0.806 nan 8.250 nan 0.000 0.438 118 A N 2.769 125.589 122.820 -0.000 0.000 2.309 118 A HA 0.368 4.688 4.320 0.000 0.000 0.298 118 A C -0.097 177.546 177.584 0.099 0.000 1.165 118 A CA -0.399 51.657 52.037 0.031 0.000 0.821 118 A CB 0.303 19.250 19.000 -0.088 0.000 1.102 118 A HN 0.808 nan 8.150 nan 0.000 0.500 119 E N 2.623 122.912 120.200 0.148 0.000 2.340 119 E HA 0.489 4.839 4.350 0.000 0.000 0.273 119 E C -0.899 175.730 176.600 0.049 0.000 0.891 119 E CA -1.093 55.372 56.400 0.110 0.000 0.757 119 E CB 1.189 30.902 29.700 0.022 0.000 1.231 119 E HN 0.494 nan 8.360 nan 0.000 0.439 120 R N 2.061 122.507 120.500 -0.091 0.000 2.590 120 R HA 0.260 4.600 4.340 0.000 0.000 0.274 120 R C 0.110 176.221 176.300 -0.314 0.000 1.061 120 R CA -0.137 55.718 56.100 -0.409 0.000 1.081 120 R CB 0.191 30.279 30.300 -0.354 0.000 0.984 120 R HN 0.531 nan 8.270 nan 0.000 0.448 121 L N 1.135 122.113 121.223 -0.408 0.000 2.456 121 L HA 0.172 4.512 4.340 0.000 0.000 0.257 121 L C 1.088 177.842 176.870 -0.194 0.000 1.162 121 L CA -0.329 54.353 54.840 -0.262 0.000 0.808 121 L CB 0.850 42.739 42.059 -0.283 0.000 1.136 121 L HN 0.694 nan 8.230 nan 0.000 0.466 122 S N -1.633 113.997 115.700 -0.116 0.000 2.617 122 S HA 0.076 4.546 4.470 0.000 0.000 0.269 122 S C 1.127 175.689 174.600 -0.064 0.000 1.292 122 S CA -0.102 58.047 58.200 -0.084 0.000 1.010 122 S CB 1.385 64.554 63.200 -0.053 0.000 0.944 122 S HN 0.816 nan 8.310 nan 0.000 0.536 123 T N 0.122 114.640 114.554 -0.059 0.000 2.833 123 T HA -0.164 4.186 4.350 0.000 0.000 0.269 123 T C 1.623 176.317 174.700 -0.009 0.000 1.054 123 T CA 1.264 63.337 62.100 -0.045 0.000 1.135 123 T CB -0.647 68.191 68.868 -0.050 0.000 0.869 123 T HN 0.465 nan 8.240 nan 0.000 0.466 124 L N 1.557 122.777 121.223 -0.004 0.000 2.012 124 L HA -0.030 4.310 4.340 0.000 0.000 0.210 124 L C 2.590 179.483 176.870 0.040 0.000 1.073 124 L CA 1.973 56.823 54.840 0.016 0.000 0.748 124 L CB -0.771 41.292 42.059 0.007 0.000 0.891 124 L HN 0.392 nan 8.230 nan 0.000 0.431 125 E N -0.919 119.304 120.200 0.037 0.000 2.031 125 E HA -0.139 4.211 4.350 0.000 0.000 0.193 125 E C 1.145 177.847 176.600 0.169 0.000 0.994 125 E CA 0.949 57.396 56.400 0.079 0.000 0.800 125 E CB -0.428 29.298 29.700 0.044 0.000 0.752 125 E HN 0.310 nan 8.360 nan 0.000 0.447 129 Y N 1.020 121.316 120.300 -0.006 0.000 2.220 129 Y HA -0.071 4.479 4.550 0.000 0.000 0.291 129 Y C 1.890 177.715 175.900 -0.125 0.000 1.129 129 Y CA 2.088 60.127 58.100 -0.101 0.000 1.161 129 Y CB -0.151 38.111 38.460 -0.330 0.000 0.997 129 Y HN 0.228 nan 8.280 nan 0.000 0.522 130 F N 0.800 120.565 119.950 -0.308 0.000 2.091 130 F HA -0.297 4.230 4.527 -0.000 0.000 0.299 130 F C 2.090 177.602 175.800 -0.481 0.000 1.103 130 F CA 2.109 59.835 58.000 -0.457 0.000 1.228 130 F CB -0.770 37.962 39.000 -0.447 0.000 0.984 130 F HN 0.143 nan 8.300 nan 0.000 0.477 131 H N -0.343 118.579 119.070 -0.247 0.000 2.574 131 H HA 0.088 4.644 4.556 0.000 0.000 0.277 131 H C 1.974 177.099 175.328 -0.338 0.000 1.058 131 H CA 0.812 56.682 56.048 -0.297 0.000 1.171 131 H CB -0.723 28.983 29.762 -0.093 0.000 1.304 131 H HN 0.368 nan 8.280 nan 0.000 0.620 132 S N -0.817 114.651 115.700 -0.387 0.000 2.540 132 S HA 0.159 4.630 4.470 0.000 0.000 0.222 132 S C 0.817 175.178 174.600 -0.398 0.000 1.008 132 S CA -0.631 57.364 58.200 -0.342 0.000 0.939 132 S CB 0.997 63.993 63.200 -0.340 0.000 0.865 132 S HN 0.122 nan 8.310 nan 0.000 0.499 133 R N 1.880 122.048 120.500 -0.554 0.000 2.531 133 R HA 0.428 4.768 4.340 0.000 0.000 0.273 133 R C -2.935 173.187 176.300 -0.296 0.000 1.070 133 R CA -2.068 53.776 56.100 -0.427 0.000 1.112 133 R CB -0.493 29.494 30.300 -0.520 0.000 1.049 133 R HN 0.140 nan 8.270 nan 0.000 0.508 134 P HA -0.029 nan 4.420 nan 0.000 0.264 134 P C -0.125 177.114 177.300 -0.103 0.000 1.183 134 P CA 0.061 63.103 63.100 -0.096 0.000 0.763 134 P CB 0.560 32.241 31.700 -0.031 0.000 0.807 135 R N 2.674 123.129 120.500 -0.074 0.000 2.133 135 R HA -0.223 4.117 4.340 0.000 0.000 0.245 135 R C 1.395 177.718 176.300 0.038 0.000 1.137 135 R CA 2.006 58.080 56.100 -0.043 0.000 0.947 135 R CB -1.709 28.584 30.300 -0.012 0.000 0.865 135 R HN 0.464 nan 8.270 nan 0.000 0.437 136 D N -0.312 120.152 120.400 0.107 0.000 2.221 136 D HA -0.103 4.537 4.640 0.000 0.000 0.204 136 D C 1.775 178.239 176.300 0.274 0.000 0.982 136 D CA 1.267 55.429 54.000 0.270 0.000 0.857 136 D CB -0.246 40.718 40.800 0.273 0.000 0.934 136 D HN 0.173 nan 8.370 nan 0.000 0.475 137 S N -0.588 115.178 115.700 0.110 0.000 2.395 137 S HA -0.070 4.400 4.470 0.000 0.000 0.225 137 S C 1.775 176.390 174.600 0.024 0.000 1.027 137 S CA 0.612 58.855 58.200 0.072 0.000 0.965 137 S CB 0.056 63.253 63.200 -0.004 0.000 0.812 137 S HN 0.243 nan 8.310 nan 0.000 0.482 138 Q N 0.395 120.138 119.800 -0.095 0.000 2.124 138 Q HA -0.015 4.325 4.340 0.000 0.000 0.202 138 Q C 2.032 178.231 176.000 0.332 0.000 0.977 138 Q CA 1.401 57.129 55.803 -0.125 0.000 0.850 138 Q CB -0.221 28.305 28.738 -0.353 0.000 0.901 138 Q HN 0.547 nan 8.270 nan 0.000 0.429 139 I N 0.243 121.008 120.570 0.325 0.000 2.252 139 I HA -0.176 3.994 4.170 0.000 0.000 0.245 139 I C 2.342 178.749 176.117 0.483 0.000 1.102 139 I CA 1.058 62.611 61.300 0.422 0.000 1.385 139 I CB -0.659 37.387 38.000 0.076 0.000 1.064 139 I HN 0.286 nan 8.210 nan 0.000 0.414 140 G N 0.758 109.843 108.800 0.475 0.000 2.442 140 G HA2 -0.287 3.673 3.960 0.000 0.000 0.219 140 G HA3 -0.287 3.673 3.960 0.000 0.000 0.219 140 G C 1.868 176.984 174.900 0.360 0.000 1.141 140 G CA 0.899 46.267 45.100 0.446 0.000 0.763 140 G HN 0.497 nan 8.290 nan 0.000 0.554 141 A N 0.123 123.103 122.820 0.267 0.000 1.940 141 A HA -0.093 4.227 4.320 0.000 0.000 0.219 141 A C 2.178 179.921 177.584 0.264 0.000 1.176 141 A CA 1.563 53.676 52.037 0.127 0.000 0.631 141 A CB -0.673 18.130 19.000 -0.327 0.000 0.814 141 A HN 0.535 nan 8.150 nan 0.000 0.446 142 W N -0.409 121.064 121.300 0.288 0.000 2.388 142 W HA -0.069 4.591 4.660 -0.000 0.000 0.294 142 W C 2.276 179.018 176.519 0.370 0.000 1.212 142 W CA 1.271 58.860 57.345 0.407 0.000 1.271 142 W CB -0.424 29.258 29.460 0.370 0.000 1.126 142 W HN 0.128 nan 8.180 nan 0.000 0.535 143 V N -0.471 119.750 119.914 0.511 0.000 2.295 143 V HA -0.203 3.917 4.120 0.000 0.000 0.246 143 V C 1.277 177.519 176.094 0.248 0.000 1.049 143 V CA 1.579 64.088 62.300 0.348 0.000 1.024 143 V CB -1.104 30.930 31.823 0.351 0.000 0.648 143 V HN 0.022 nan 8.190 nan 0.000 0.447 144 S N 0.180 116.030 115.700 0.249 0.000 2.439 144 S HA 0.213 4.684 4.470 0.000 0.000 0.282 144 S C 0.222 174.888 174.600 0.110 0.000 1.170 144 S CA -0.537 57.767 58.200 0.173 0.000 1.054 144 S CB 0.219 63.532 63.200 0.189 0.000 0.956 144 S HN 0.433 nan 8.310 nan 0.000 0.490 145 K N 4.743 125.161 120.400 0.030 0.000 2.502 145 K HA 0.105 4.425 4.320 0.000 0.000 0.244 145 K C 0.483 177.096 176.600 0.023 0.000 1.249 145 K CA -0.220 56.040 56.287 -0.045 0.000 1.193 145 K CB -0.181 32.275 32.500 -0.072 0.000 1.674 145 K HN 0.751 nan 8.250 nan 0.000 0.302 146 Q N 1.214 121.062 119.800 0.080 0.000 3.002 146 Q HA -0.235 4.105 4.340 0.000 0.000 0.384 146 Q C -0.354 175.685 176.000 0.065 0.000 1.084 146 Q CA 1.504 57.367 55.803 0.100 0.000 1.189 146 Q CB 0.141 28.970 28.738 0.152 0.000 1.072 146 Q HN 0.826 nan 8.270 nan 0.000 0.443 147 S N 0.296 116.026 115.700 0.051 0.000 2.427 147 S HA -0.223 4.247 4.470 0.000 0.000 0.253 147 S C 0.109 174.709 174.600 -0.001 0.000 1.246 147 S CA 1.085 59.297 58.200 0.021 0.000 1.421 147 S CB -1.640 61.564 63.200 0.007 0.000 1.769 147 S HN 0.993 nan 8.310 nan 0.000 0.620 148 S N 1.506 117.207 115.700 0.002 0.000 2.601 148 S HA 0.644 5.114 4.470 0.000 0.000 0.271 148 S C -0.052 174.548 174.600 0.001 0.000 1.305 148 S CA -0.797 57.396 58.200 -0.011 0.000 1.022 148 S CB 0.870 64.061 63.200 -0.015 0.000 0.940 148 S HN 0.408 nan 8.310 nan 0.000 0.525 149 R N 1.225 121.723 120.500 -0.004 0.000 2.347 149 R HA 0.447 4.787 4.340 0.000 0.000 0.304 149 R C -0.101 176.203 176.300 0.007 0.000 1.072 149 R CA -0.130 55.972 56.100 0.004 0.000 0.980 149 R CB 0.084 30.385 30.300 0.001 0.000 0.986 149 R HN 0.754 nan 8.270 nan 0.000 0.448 150 I N -1.007 119.572 120.570 0.014 0.000 2.569 150 I HA 0.339 4.509 4.170 0.000 0.000 0.296 150 I C 0.477 176.603 176.117 0.016 0.000 1.028 150 I CA -0.739 60.571 61.300 0.017 0.000 1.082 150 I CB 2.491 40.505 38.000 0.025 0.000 1.264 150 I HN 0.368 nan 8.210 nan 0.000 0.429 151 S N 3.301 119.010 115.700 0.015 0.000 2.453 151 S HA 0.297 4.767 4.470 0.000 0.000 0.231 151 S C 0.668 175.277 174.600 0.015 0.000 1.005 151 S CA 0.864 59.072 58.200 0.013 0.000 0.949 151 S CB -0.220 62.987 63.200 0.012 0.000 0.774 151 S HN 0.885 nan 8.310 nan 0.000 0.510 152 A N 0.017 122.848 122.820 0.019 0.000 2.608 152 A HA 0.621 4.941 4.320 0.000 0.000 0.292 152 A C 0.502 178.101 177.584 0.024 0.000 1.066 152 A CA -0.718 51.330 52.037 0.019 0.000 0.676 152 A CB 0.684 19.695 19.000 0.018 0.000 1.277 152 A HN 0.052 nan 8.150 nan 0.000 0.413 153 R N 0.614 121.128 120.500 0.023 0.000 2.115 153 R HA -0.091 4.249 4.340 0.000 0.000 0.230 153 R C 1.863 178.181 176.300 0.030 0.000 1.111 153 R CA 2.241 58.357 56.100 0.026 0.000 0.976 153 R CB -0.453 29.858 30.300 0.019 0.000 0.870 153 R HN 0.988 nan 8.270 nan 0.000 0.445 154 G N 1.428 110.244 108.800 0.027 0.000 2.469 154 G HA2 -0.274 3.686 3.960 0.000 0.000 0.220 154 G HA3 -0.274 3.686 3.960 0.000 0.000 0.220 154 G C 1.428 176.353 174.900 0.041 0.000 1.136 154 G CA 1.034 46.153 45.100 0.031 0.000 0.759 154 G HN 0.304 nan 8.290 nan 0.000 0.562 155 I N 0.295 120.889 120.570 0.040 0.000 2.151 155 I HA -0.225 3.945 4.170 0.000 0.000 0.243 155 I C 2.764 178.921 176.117 0.067 0.000 1.080 155 I CA 0.947 62.275 61.300 0.046 0.000 1.339 155 I CB -0.238 37.786 38.000 0.041 0.000 1.039 155 I HN 0.178 nan 8.210 nan 0.000 0.409 156 L N 0.151 121.418 121.223 0.073 0.000 1.994 156 L HA -0.216 4.124 4.340 0.000 0.000 0.208 156 L C 2.528 179.475 176.870 0.129 0.000 1.071 156 L CA 1.612 56.513 54.840 0.102 0.000 0.745 156 L CB -0.735 41.373 42.059 0.082 0.000 0.892 156 L HN 0.255 nan 8.230 nan 0.000 0.431 157 E N -0.294 119.960 120.200 0.090 0.000 2.110 157 E HA -0.160 4.190 4.350 0.000 0.000 0.193 157 E C 2.327 179.014 176.600 0.145 0.000 0.988 157 E CA 1.318 57.780 56.400 0.103 0.000 0.804 157 E CB -0.073 29.655 29.700 0.047 0.000 0.745 157 E HN 0.339 nan 8.360 nan 0.000 0.458 158 S N 0.740 116.498 115.700 0.098 0.000 2.348 158 S HA -0.127 4.343 4.470 0.000 0.000 0.221 158 S C 1.817 176.462 174.600 0.075 0.000 1.033 158 S CA 0.809 59.053 58.200 0.074 0.000 1.010 158 S CB -0.065 63.163 63.200 0.046 0.000 0.891 158 S HN 0.107 nan 8.310 nan 0.000 0.442 159 K N 0.632 121.084 120.400 0.086 0.000 2.063 159 K HA -0.084 4.236 4.320 0.000 0.000 0.208 159 K C 1.805 178.442 176.600 0.062 0.000 1.048 159 K CA 1.171 57.496 56.287 0.064 0.000 0.928 159 K CB -0.723 31.838 32.500 0.102 0.000 0.713 159 K HN 0.387 nan 8.250 nan 0.000 0.442 160 F N 1.940 121.903 119.950 0.022 0.000 2.043 160 F HA -0.263 4.264 4.527 0.000 0.000 0.297 160 F C 2.123 177.910 175.800 -0.022 0.000 1.121 160 F CA 1.593 59.608 58.000 0.024 0.000 1.199 160 F CB -0.437 38.590 39.000 0.045 0.000 0.968 160 F HN -0.072 nan 8.300 nan 0.000 0.478 161 L N -0.027 121.262 121.223 0.111 0.000 2.012 161 L HA -0.246 4.094 4.340 0.000 0.000 0.210 161 L C 2.537 179.322 176.870 -0.142 0.000 1.073 161 L CA 2.001 56.840 54.840 -0.002 0.000 0.748 161 L CB -1.004 41.100 42.059 0.076 0.000 0.891 161 L HN 0.284 nan 8.230 nan 0.000 0.431 162 E N 0.673 120.798 120.200 -0.125 0.000 2.085 162 E HA -0.235 4.115 4.350 0.000 0.000 0.194 162 E C 2.303 178.710 176.600 -0.322 0.000 0.994 162 E CA 1.279 57.576 56.400 -0.172 0.000 0.801 162 E CB -0.019 29.606 29.700 -0.125 0.000 0.743 162 E HN 0.481 nan 8.360 nan 0.000 0.453 163 L N 0.276 121.236 121.223 -0.438 0.000 2.179 163 L HA -0.075 4.265 4.340 0.000 0.000 0.208 163 L C 2.718 179.118 176.870 -0.785 0.000 1.096 163 L CA 0.769 55.125 54.840 -0.806 0.000 0.779 163 L CB -0.346 41.251 42.059 -0.771 0.000 0.922 163 L HN 0.073 nan 8.230 nan 0.000 0.443 164 K N 0.668 120.729 120.400 -0.566 0.000 2.074 164 K HA -0.275 4.045 4.320 0.000 0.000 0.209 164 K C 2.152 178.604 176.600 -0.245 0.000 1.048 164 K CA 2.266 58.304 56.287 -0.414 0.000 0.926 164 K CB 0.105 32.360 32.500 -0.409 0.000 0.713 164 K HN 0.427 nan 8.250 nan 0.000 0.444 165 Q N -0.071 119.587 119.800 -0.237 0.000 2.297 165 Q HA -0.022 4.318 4.340 0.000 0.000 0.203 165 Q C 1.808 177.705 176.000 -0.171 0.000 0.931 165 Q CA 0.873 56.584 55.803 -0.153 0.000 0.885 165 Q CB -0.201 28.470 28.738 -0.112 0.000 0.991 165 Q HN 0.130 nan 8.270 nan 0.000 0.498 166 K N 0.852 121.078 120.400 -0.290 0.000 2.034 166 K HA -0.196 4.124 4.320 0.000 0.000 0.214 166 K C 1.711 178.217 176.600 -0.157 0.000 1.051 166 K CA 1.972 58.086 56.287 -0.289 0.000 0.931 166 K CB -0.346 31.857 32.500 -0.496 0.000 0.715 166 K HN 0.341 nan 8.250 nan 0.000 0.446 167 F N 0.339 120.179 119.950 -0.184 0.000 2.146 167 F HA -0.200 4.327 4.527 0.000 0.000 0.298 167 F C 2.024 177.751 175.800 -0.121 0.000 1.096 167 F CA 0.878 58.775 58.000 -0.172 0.000 1.275 167 F CB -0.022 38.858 39.000 -0.201 0.000 1.008 167 F HN 0.368 nan 8.300 nan 0.000 0.480 168 Q N 0.898 120.739 119.800 0.068 0.000 2.253 168 Q HA -0.398 3.942 4.340 0.000 0.000 0.186 168 Q C 0.187 176.208 176.000 0.035 0.000 0.624 168 Q CA 1.909 57.722 55.803 0.017 0.000 1.417 168 Q CB -1.591 27.149 28.738 0.004 0.000 1.543 168 Q HN 0.706 nan 8.270 nan 0.000 0.809 169 Q N -2.623 117.231 119.800 0.091 0.000 2.493 169 Q HA -0.186 4.154 4.340 0.000 0.000 0.276 169 Q C 0.829 176.813 176.000 -0.025 0.000 1.041 169 Q CA 0.813 56.637 55.803 0.035 0.000 0.988 169 Q CB -1.908 26.837 28.738 0.013 0.000 1.287 169 Q HN 0.705 nan 8.270 nan 0.000 0.530 170 G N 0.921 109.706 108.800 -0.024 0.000 2.626 170 G HA2 -0.292 3.668 3.960 0.000 0.000 0.224 170 G HA3 -0.292 3.668 3.960 0.000 0.000 0.224 170 G C 0.801 175.650 174.900 -0.085 0.000 1.095 170 G CA 1.673 46.744 45.100 -0.049 0.000 0.738 170 G HN 0.601 nan 8.290 nan 0.000 0.600 171 E N -2.812 117.319 120.200 -0.115 0.000 1.428 171 E HA -0.036 4.314 4.350 0.000 0.000 0.193 171 E C 0.184 176.702 176.600 -0.138 0.000 0.800 171 E CA 0.480 56.791 56.400 -0.148 0.000 1.037 171 E CB -0.373 29.213 29.700 -0.189 0.000 4.011 171 E HN 0.764 nan 8.360 nan 0.000 0.600 172 V N 1.888 121.660 119.914 -0.237 0.000 3.796 172 V HA -0.146 3.974 4.120 0.000 0.000 0.495 172 V C -2.812 173.248 176.094 -0.056 0.000 0.682 172 V CA 0.735 62.776 62.300 -0.432 0.000 1.997 172 V CB -0.128 31.581 31.823 -0.190 0.000 2.406 172 V HN 0.162 nan 8.190 nan 0.000 0.506 173 P HA 0.339 nan 4.420 nan 0.000 0.269 173 P C -0.376 177.095 177.300 0.285 0.000 1.215 173 P CA -0.439 62.755 63.100 0.157 0.000 0.780 173 P CB 0.541 32.296 31.700 0.091 0.000 0.898 174 L N 4.645 125.837 121.223 -0.052 0.000 2.361 174 L HA 0.379 4.719 4.340 0.000 0.000 0.278 174 L C -2.390 174.050 176.870 -0.717 0.000 1.113 174 L CA -1.969 52.443 54.840 -0.713 0.000 0.849 174 L CB -0.328 41.403 42.059 -0.546 0.000 1.155 174 L HN 0.253 nan 8.230 nan 0.000 0.452 175 P HA 0.183 nan 4.420 nan 0.000 0.271 175 P C 0.234 176.903 177.300 -1.051 0.000 1.218 175 P CA -0.178 61.842 63.100 -1.800 0.000 0.780 175 P CB 0.702 30.725 31.700 -2.795 0.000 0.901 176 S N 1.064 116.321 115.700 -0.739 0.000 2.515 176 S HA -0.098 4.372 4.470 0.000 0.000 0.231 176 S C 1.023 175.476 174.600 -0.245 0.000 0.987 176 S CA 0.383 58.385 58.200 -0.330 0.000 0.936 176 S CB -1.104 62.036 63.200 -0.099 0.000 0.766 176 S HN 0.496 nan 8.310 nan 0.000 0.528 177 F N -1.966 117.897 119.950 -0.146 0.000 2.668 177 F HA 0.677 5.204 4.527 0.000 0.000 0.297 177 F C -0.074 175.715 175.800 -0.019 0.000 1.124 177 F CA -2.285 55.671 58.000 -0.074 0.000 1.353 177 F CB -0.718 38.259 39.000 -0.038 0.000 0.992 177 F HN 0.146 nan 8.300 nan 0.000 0.524 178 W N 1.316 122.377 121.300 -0.398 0.000 2.600 178 W HA 0.678 5.338 4.660 -0.000 0.000 0.325 178 W C -0.066 176.323 176.519 -0.217 0.000 1.034 178 W CA -0.757 56.420 57.345 -0.280 0.000 1.226 178 W CB 1.732 30.885 29.460 -0.511 0.000 1.379 178 W HN 0.247 nan 8.180 nan 0.000 0.466 179 G N 1.433 109.915 108.800 -0.530 0.000 2.871 179 G HA2 0.702 4.662 3.960 0.000 0.000 0.282 179 G HA3 0.702 4.662 3.960 0.000 0.000 0.282 179 G C -1.031 173.505 174.900 -0.607 0.000 1.212 179 G CA -0.144 44.685 45.100 -0.451 0.000 0.812 179 G HN 0.853 nan 8.290 nan 0.000 0.547 180 G N -1.780 106.576 108.800 -0.740 0.000 2.660 180 G HA2 0.661 4.621 3.960 0.000 0.000 0.290 180 G HA3 0.661 4.621 3.960 0.000 0.000 0.290 180 G C -2.113 172.071 174.900 -1.194 0.000 1.432 180 G CA -0.645 43.860 45.100 -0.992 0.000 0.807 180 G HN 0.501 nan 8.290 nan 0.000 0.485 181 F N -0.600 118.778 119.950 -0.953 0.000 2.588 181 F HA 0.705 5.232 4.527 0.000 0.000 0.310 181 F C 0.254 175.716 175.800 -0.564 0.000 1.082 181 F CA -0.868 56.720 58.000 -0.687 0.000 0.929 181 F CB 2.848 41.442 39.000 -0.676 0.000 1.254 181 F HN 0.447 nan 8.300 nan 0.000 0.455 182 R N 1.921 122.363 120.500 -0.098 0.000 2.393 182 R HA 0.746 5.086 4.340 0.000 0.000 0.315 182 R C -2.023 174.298 176.300 0.035 0.000 0.952 182 R CA -0.513 55.562 56.100 -0.040 0.000 0.842 182 R CB 1.477 31.758 30.300 -0.031 0.000 1.163 182 R HN 0.563 nan 8.270 nan 0.000 0.450 183 V N 4.521 124.476 119.914 0.068 0.000 2.383 183 V HA 0.197 4.317 4.120 0.000 0.000 0.275 183 V C 0.340 176.464 176.094 0.050 0.000 1.036 183 V CA -0.609 61.730 62.300 0.064 0.000 0.889 183 V CB 1.205 33.075 31.823 0.078 0.000 0.985 183 V HN 0.972 nan 8.190 nan 0.000 0.459 184 S N 5.966 121.690 115.700 0.041 0.000 2.585 184 S HA 0.492 4.962 4.470 0.000 0.000 0.273 184 S C -0.295 174.342 174.600 0.063 0.000 1.339 184 S CA -0.622 57.606 58.200 0.047 0.000 1.028 184 S CB 0.474 63.691 63.200 0.028 0.000 0.906 184 S HN 0.520 nan 8.310 nan 0.000 0.528 185 L N 2.330 123.618 121.223 0.109 0.000 2.315 185 L HA 0.359 4.699 4.340 0.000 0.000 0.278 185 L C 1.025 178.027 176.870 0.220 0.000 1.088 185 L CA -0.180 54.784 54.840 0.207 0.000 0.899 185 L CB -0.065 42.201 42.059 0.346 0.000 1.277 185 L HN 0.860 nan 8.230 nan 0.000 0.431 186 E N 1.505 121.791 120.200 0.143 0.000 2.251 186 E HA 0.108 4.458 4.350 0.000 0.000 0.194 186 E C -0.059 176.660 176.600 0.198 0.000 0.964 186 E CA 0.438 56.882 56.400 0.074 0.000 0.868 186 E CB 0.628 30.347 29.700 0.031 0.000 0.828 186 E HN 0.596 nan 8.360 nan 0.000 0.481 187 Q N 0.364 120.315 119.800 0.250 0.000 2.320 187 Q HA 0.482 4.822 4.340 0.000 0.000 0.272 187 Q C -1.399 174.699 176.000 0.164 0.000 1.023 187 Q CA -0.238 55.730 55.803 0.275 0.000 0.855 187 Q CB 2.794 31.625 28.738 0.155 0.000 1.367 187 Q HN 0.011 nan 8.270 nan 0.000 0.406 188 I N 1.365 122.014 120.570 0.132 0.000 2.512 188 I HA 0.372 4.542 4.170 0.000 0.000 0.287 188 I C -0.770 175.303 176.117 -0.073 0.000 1.069 188 I CA -0.538 60.687 61.300 -0.124 0.000 1.056 188 I CB 2.179 39.959 38.000 -0.368 0.000 1.229 188 I HN 0.551 nan 8.210 nan 0.000 0.429 189 E N 5.821 125.914 120.200 -0.178 0.000 2.171 189 E HA 0.570 4.920 4.350 0.000 0.000 0.271 189 E C -1.754 174.722 176.600 -0.207 0.000 0.916 189 E CA -0.590 55.801 56.400 -0.014 0.000 0.774 189 E CB 1.629 31.371 29.700 0.070 0.000 1.128 189 E HN 0.331 nan 8.360 nan 0.000 0.403 190 F N 3.450 123.536 119.950 0.228 0.000 2.469 190 F HA 0.450 4.977 4.527 0.000 0.000 0.332 190 F C -0.624 175.479 175.800 0.505 0.000 1.103 190 F CA -0.630 57.527 58.000 0.261 0.000 0.979 190 F CB 1.092 40.063 39.000 -0.047 0.000 1.137 190 F HN 0.460 nan 8.300 nan 0.000 0.463 191 W N 4.828 126.476 121.300 0.579 0.000 2.739 191 W HA 0.598 5.259 4.660 0.000 0.000 0.331 191 W C -1.595 175.183 176.519 0.432 0.000 1.049 191 W CA -0.598 56.995 57.345 0.412 0.000 1.234 191 W CB 1.484 31.078 29.460 0.223 0.000 1.404 191 W HN 0.491 nan 8.180 nan 0.000 0.477 192 Q N 4.400 124.096 119.800 -0.174 0.000 2.271 192 Q HA 0.465 4.805 4.340 0.000 0.000 0.268 192 Q C 0.238 175.697 176.000 -0.901 0.000 1.021 192 Q CA -0.807 54.808 55.803 -0.312 0.000 0.802 192 Q CB 1.760 30.512 28.738 0.023 0.000 1.282 192 Q HN 0.770 nan 8.270 nan 0.000 0.431 193 G N 1.416 109.702 108.800 -0.857 0.000 2.257 193 G HA2 0.328 4.288 3.960 0.000 0.000 0.235 193 G HA3 0.328 4.288 3.960 0.000 0.000 0.235 193 G C -0.036 174.747 174.900 -0.194 0.000 1.225 193 G CA 0.480 45.218 45.100 -0.602 0.000 0.878 193 G HN 0.622 nan 8.290 nan 0.000 0.505 194 G N 1.604 110.502 108.800 0.164 0.000 2.612 194 G HA2 0.598 4.558 3.960 0.000 0.000 0.298 194 G HA3 0.598 4.558 3.960 0.000 0.000 0.298 194 G C -0.243 174.684 174.900 0.046 0.000 1.336 194 G CA -0.551 44.584 45.100 0.059 0.000 0.953 194 G HN 0.789 nan 8.290 nan 0.000 0.482 195 E N 0.356 120.501 120.200 -0.093 0.000 2.397 195 E HA 0.117 4.467 4.350 0.000 0.000 0.254 195 E C 0.207 176.681 176.600 -0.210 0.000 1.231 195 E CA -0.343 55.921 56.400 -0.227 0.000 0.954 195 E CB 0.026 29.442 29.700 -0.475 0.000 1.024 195 E HN 0.651 nan 8.360 nan 0.000 0.481 196 H N -0.189 118.871 119.070 -0.016 0.000 2.971 196 H HA -0.232 4.324 4.556 0.000 0.000 0.281 196 H C 0.451 175.726 175.328 -0.088 0.000 1.131 196 H CA 1.309 57.334 56.048 -0.038 0.000 1.166 196 H CB -1.268 28.469 29.762 -0.043 0.000 1.311 196 H HN 0.712 nan 8.280 nan 0.000 0.349 197 R N -1.462 119.000 120.500 -0.062 0.000 3.892 197 R HA -0.135 4.205 4.340 0.000 0.000 0.441 197 R C -0.342 175.575 176.300 -0.638 0.000 1.052 197 R CA 1.173 57.111 56.100 -0.270 0.000 1.190 197 R CB -1.638 28.623 30.300 -0.065 0.000 1.808 197 R HN 0.480 nan 8.270 nan 0.000 0.538 198 L N 2.512 123.500 121.223 -0.392 0.000 2.358 198 L HA 0.332 4.672 4.340 0.000 0.000 0.274 198 L C 0.494 177.177 176.870 -0.312 0.000 1.136 198 L CA -0.617 54.047 54.840 -0.293 0.000 0.970 198 L CB 0.353 42.358 42.059 -0.089 0.000 1.314 198 L HN 0.099 nan 8.230 nan 0.000 0.427 199 H N 0.790 119.790 119.070 -0.116 0.000 2.499 199 H HA 0.370 4.926 4.556 0.000 0.000 0.352 199 H C -0.611 174.543 175.328 -0.290 0.000 1.237 199 H CA -0.717 55.139 56.048 -0.320 0.000 1.343 199 H CB 1.256 30.650 29.762 -0.613 0.000 1.578 199 H HN 0.360 nan 8.280 nan 0.000 0.577 200 D N 1.263 121.536 120.400 -0.212 0.000 2.198 200 D HA 0.330 4.970 4.640 0.000 0.000 0.245 200 D C 0.080 176.308 176.300 -0.119 0.000 1.079 200 D CA -0.289 53.630 54.000 -0.134 0.000 0.854 200 D CB 1.645 42.459 40.800 0.024 0.000 1.148 200 D HN 0.287 nan 8.370 nan 0.000 0.456 201 R N 1.880 122.277 120.500 -0.172 0.000 2.574 201 R HA 0.475 4.815 4.340 0.000 0.000 0.288 201 R C -1.130 175.034 176.300 -0.226 0.000 1.004 201 R CA -0.674 55.424 56.100 -0.004 0.000 0.895 201 R CB 1.697 32.046 30.300 0.082 0.000 1.191 201 R HN 0.288 nan 8.270 nan 0.000 0.444 202 F N 2.750 122.838 119.950 0.229 0.000 2.539 202 F HA 0.383 4.910 4.527 0.000 0.000 0.318 202 F C -0.744 175.213 175.800 0.261 0.000 1.135 202 F CA -1.007 57.104 58.000 0.185 0.000 0.915 202 F CB 1.908 41.000 39.000 0.154 0.000 1.176 202 F HN 0.213 nan 8.300 nan 0.000 0.440 203 L N 5.144 126.570 121.223 0.339 0.000 2.298 203 L HA 0.514 4.854 4.340 0.000 0.000 0.284 203 L C -1.630 175.423 176.870 0.305 0.000 1.013 203 L CA -0.589 54.434 54.840 0.305 0.000 0.824 203 L CB 0.294 42.469 42.059 0.193 0.000 1.221 203 L HN 0.406 nan 8.230 nan 0.000 0.418 204 Y N 3.860 124.295 120.300 0.226 0.000 2.350 204 Y HA 0.489 5.039 4.550 0.000 0.000 0.340 204 Y C 0.221 176.374 175.900 0.422 0.000 1.006 204 Y CA 0.093 58.349 58.100 0.260 0.000 1.166 204 Y CB 1.096 39.571 38.460 0.026 0.000 1.168 204 Y HN 0.555 nan 8.280 nan 0.000 0.502 205 Q N 3.532 123.671 119.800 0.566 0.000 2.325 205 Q HA 0.344 4.684 4.340 0.000 0.000 0.270 205 Q C -0.481 175.670 176.000 0.252 0.000 1.020 205 Q CA -1.104 54.936 55.803 0.394 0.000 0.785 205 Q CB 1.084 29.944 28.738 0.203 0.000 1.259 205 Q HN 0.520 nan 8.270 nan 0.000 0.452 206 R N 2.053 122.528 120.500 -0.042 0.000 2.585 206 R HA -0.004 4.336 4.340 0.000 0.000 0.275 206 R C -0.563 175.595 176.300 -0.237 0.000 1.018 206 R CA 0.656 56.437 56.100 -0.532 0.000 1.072 206 R CB 0.554 30.486 30.300 -0.615 0.000 0.953 206 R HN 0.699 nan 8.270 nan 0.000 0.419 207 E N 2.700 122.750 120.200 -0.250 0.000 3.191 207 E HA 0.122 4.472 4.350 0.000 0.000 0.303 207 E C -1.235 175.286 176.600 -0.130 0.000 1.197 207 E CA -0.160 56.164 56.400 -0.127 0.000 0.901 207 E CB -0.155 29.513 29.700 -0.055 0.000 1.446 207 E HN 0.595 nan 8.360 nan 0.000 0.385 208 N N 3.132 121.744 118.700 -0.147 0.000 2.846 208 N HA -0.178 4.562 4.740 0.000 0.000 0.249 208 N C -0.263 175.163 175.510 -0.140 0.000 1.090 208 N CA 1.205 54.185 53.050 -0.116 0.000 0.674 208 N CB -1.010 37.434 38.487 -0.072 0.000 0.938 208 N HN 0.823 nan 8.380 nan 0.000 0.559 209 D N -2.656 117.619 120.400 -0.209 0.000 2.837 209 D HA -0.222 4.418 4.640 0.000 0.000 0.195 209 D C -0.008 176.142 176.300 -0.249 0.000 1.033 209 D CA 2.021 55.897 54.000 -0.207 0.000 1.021 209 D CB -0.800 39.941 40.800 -0.098 0.000 1.101 209 D HN 0.842 nan 8.370 nan 0.000 0.431 210 A N -0.985 121.678 122.820 -0.262 0.000 2.322 210 A HA 0.689 5.009 4.320 0.000 0.000 0.327 210 A C -1.036 176.381 177.584 -0.278 0.000 1.134 210 A CA -0.483 51.453 52.037 -0.167 0.000 0.831 210 A CB 0.869 19.848 19.000 -0.036 0.000 1.288 210 A HN 0.214 nan 8.150 nan 0.000 0.472 211 W N 0.489 121.836 121.300 0.079 0.000 2.587 211 W HA 0.597 5.257 4.660 0.000 0.000 0.324 211 W C 0.211 176.763 176.519 0.054 0.000 1.040 211 W CA -0.335 57.078 57.345 0.113 0.000 1.222 211 W CB 1.652 31.258 29.460 0.244 0.000 1.381 211 W HN 0.661 nan 8.180 nan 0.000 0.483 212 K N 3.982 124.545 120.400 0.271 0.000 2.206 212 K HA 0.616 4.936 4.320 0.000 0.000 0.264 212 K C -0.931 175.714 176.600 0.075 0.000 0.967 212 K CA -0.426 55.938 56.287 0.128 0.000 0.844 212 K CB 0.768 33.322 32.500 0.091 0.000 1.099 212 K HN 0.552 nan 8.250 nan 0.000 0.441 213 I N 3.549 124.095 120.570 -0.041 0.000 2.377 213 I HA 0.293 4.463 4.170 0.000 0.000 0.293 213 I C -0.534 175.599 176.117 0.026 0.000 0.987 213 I CA -0.683 60.535 61.300 -0.137 0.000 1.185 213 I CB 1.666 39.440 38.000 -0.377 0.000 1.341 213 I HN 0.555 nan 8.210 nan 0.000 0.455 214 D N 5.384 125.845 120.400 0.101 0.000 2.819 214 D HA 0.260 4.900 4.640 0.000 0.000 0.232 214 D C -0.850 175.508 176.300 0.097 0.000 1.160 214 D CA -0.660 53.403 54.000 0.105 0.000 0.858 214 D CB 2.935 43.773 40.800 0.065 0.000 1.610 214 D HN 0.423 nan 8.370 nan 0.000 0.481 215 R N 2.359 122.840 120.500 -0.031 0.000 2.357 215 R HA 0.462 4.802 4.340 0.000 0.000 0.296 215 R C -0.759 175.431 176.300 -0.183 0.000 1.052 215 R CA -0.350 55.524 56.100 -0.377 0.000 0.988 215 R CB 0.621 30.627 30.300 -0.489 0.000 1.025 215 R HN 0.378 nan 8.270 nan 0.000 0.469 216 L N 3.415 124.536 121.223 -0.170 0.000 2.334 216 L HA 0.504 4.845 4.340 0.000 0.000 0.276 216 L C 0.219 177.057 176.870 -0.053 0.000 1.014 216 L CA -1.191 53.616 54.840 -0.055 0.000 0.815 216 L CB 1.823 43.894 42.059 0.020 0.000 1.268 216 L HN 0.766 nan 8.230 nan 0.000 0.428 217 A N 4.439 127.246 122.820 -0.022 0.000 2.511 217 A HA 0.430 4.751 4.320 0.000 0.000 0.242 217 A C -1.932 175.674 177.584 0.036 0.000 1.069 217 A CA -0.742 51.288 52.037 -0.012 0.000 0.763 217 A CB -0.580 18.418 19.000 -0.004 0.000 1.001 217 A HN 0.535 nan 8.150 nan 0.000 0.498 218 P HA 0.000 nan 4.420 nan 0.000 0.216 218 P CA 0.000 63.183 63.100 0.138 0.000 0.800 218 P CB 0.000 31.729 31.700 0.048 0.000 0.726