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 2cmr_1_H DATA FIRST_RESID 3 DATA SEQUENCE QLVQSGAEVR KPGASVKVSc KASGDTFSSY AISWVRQAPG QGLEWMGGIP DATA SEQUENCE IFGTANYAQA FQGRVTITAN ESTSTAYMEL RSEDTAIYYc ARDNPTLSDY DATA SEQUENCE WGAGTLVTVS SASTKGPSVF PLAXXXXXXX XGTAALGcLV KDYFPEPVTV DATA SEQUENCE SWNSGALTSG VHTFPAVLQS SGLYSLSSVV TVPSSXXXTQ TYIcNVNHKP DATA SEQUENCE SNTKVDKRV 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 3 Q HA 0.000 nan 4.340 nan 0.000 0.214 3 Q C 0.000 175.926 176.000 -0.123 0.000 1.003 3 Q CA 0.000 55.703 55.803 -0.167 0.000 1.022 3 Q CB 0.000 28.509 28.738 -0.382 0.000 1.108 4 L N 2.653 123.842 121.223 -0.057 0.000 2.345 4 L HA 0.552 4.890 4.340 -0.004 0.000 0.274 4 L C -0.447 176.414 176.870 -0.015 0.000 0.999 4 L CA -0.927 53.885 54.840 -0.047 0.000 0.849 4 L CB 2.203 44.233 42.059 -0.049 0.000 1.220 4 L HN -0.079 nan 8.230 nan 0.000 0.422 5 V N 3.429 123.327 119.914 -0.028 0.000 2.347 5 V HA 0.448 4.565 4.120 -0.004 0.000 0.280 5 V C -0.207 175.890 176.094 0.005 0.000 1.021 5 V CA -0.127 62.169 62.300 -0.007 0.000 0.847 5 V CB 1.532 33.344 31.823 -0.018 0.000 0.990 5 V HN 0.812 nan 8.190 nan 0.000 0.444 6 Q N 3.946 123.768 119.800 0.037 0.000 2.205 6 Q HA 0.507 4.845 4.340 -0.004 0.000 0.249 6 Q C 0.380 176.414 176.000 0.056 0.000 0.948 6 Q CA -0.443 55.403 55.803 0.072 0.000 0.895 6 Q CB 1.938 30.742 28.738 0.110 0.000 1.249 6 Q HN 1.013 nan 8.270 nan 0.000 0.458 7 S N -0.107 115.634 115.700 0.069 0.000 2.608 7 S HA 0.426 4.893 4.470 -0.004 0.000 0.261 7 S C 0.483 175.102 174.600 0.032 0.000 1.314 7 S CA -0.583 57.644 58.200 0.044 0.000 0.992 7 S CB 0.602 63.833 63.200 0.050 0.000 0.935 7 S HN 0.698 nan 8.310 nan 0.000 0.564 8 G N -0.433 108.376 108.800 0.014 0.000 2.599 8 G HA2 0.525 4.483 3.960 -0.004 0.000 0.264 8 G HA3 0.525 4.483 3.960 -0.004 0.000 0.264 8 G C 0.202 175.098 174.900 -0.007 0.000 1.200 8 G CA -0.552 44.549 45.100 0.001 0.000 0.896 8 G HN 1.193 nan 8.290 nan 0.000 0.536 9 A N 0.067 122.876 122.820 -0.018 0.000 2.520 9 A HA 0.454 4.771 4.320 -0.004 0.000 0.235 9 A C 0.353 177.921 177.584 -0.027 0.000 1.065 9 A CA 0.326 52.347 52.037 -0.025 0.000 0.764 9 A CB 0.170 19.145 19.000 -0.042 0.000 1.002 9 A HN 0.594 nan 8.150 nan 0.000 0.502 10 E N 0.679 120.863 120.200 -0.026 0.000 2.293 10 E HA 0.487 4.835 4.350 -0.004 0.000 0.270 10 E C -1.492 175.108 176.600 0.001 0.000 0.879 10 E CA -0.715 55.673 56.400 -0.020 0.000 0.756 10 E CB 2.075 31.752 29.700 -0.038 0.000 1.208 10 E HN 0.322 nan 8.360 nan 0.000 0.428 11 V N 3.095 123.028 119.914 0.032 0.000 2.435 11 V HA 0.514 4.632 4.120 -0.004 0.000 0.290 11 V C 0.045 176.194 176.094 0.093 0.000 1.030 11 V CA -0.704 61.656 62.300 0.100 0.000 0.881 11 V CB 1.456 33.390 31.823 0.186 0.000 0.983 11 V HN 0.470 nan 8.190 nan 0.000 0.445 12 R N 2.705 123.266 120.500 0.101 0.000 2.808 12 R HA 0.569 4.906 4.340 -0.004 0.000 0.272 12 R C -0.845 175.501 176.300 0.077 0.000 0.995 12 R CA -1.034 55.105 56.100 0.065 0.000 0.917 12 R CB 2.329 32.642 30.300 0.021 0.000 1.217 12 R HN 0.569 nan 8.270 nan 0.000 0.471 13 K N 1.689 122.115 120.400 0.043 0.000 2.118 13 K HA 0.349 4.667 4.320 -0.004 0.000 0.264 13 K C -2.210 174.402 176.600 0.021 0.000 1.000 13 K CA -1.729 54.574 56.287 0.026 0.000 0.929 13 K CB 0.643 33.148 32.500 0.008 0.000 1.021 13 K HN 0.179 nan 8.250 nan 0.000 0.463 14 P HA -0.039 nan 4.420 nan 0.000 0.266 14 P C 0.383 177.687 177.300 0.007 0.000 1.195 14 P CA 0.756 63.866 63.100 0.016 0.000 0.768 14 P CB 0.574 32.281 31.700 0.012 0.000 0.838 15 G N 1.038 109.842 108.800 0.006 0.000 2.253 15 G HA2 -0.201 3.756 3.960 -0.004 0.000 0.251 15 G HA3 -0.201 3.756 3.960 -0.004 0.000 0.251 15 G C 0.535 175.430 174.900 -0.008 0.000 0.998 15 G CA 0.169 45.269 45.100 -0.001 0.000 0.621 15 G HN 0.856 nan 8.290 nan 0.000 0.524 16 A N -0.276 122.539 122.820 -0.008 0.000 2.250 16 A HA 0.866 5.183 4.320 -0.004 0.000 0.283 16 A C 0.670 178.235 177.584 -0.031 0.000 1.206 16 A CA 0.972 52.998 52.037 -0.018 0.000 0.840 16 A CB 0.772 19.765 19.000 -0.013 0.000 1.220 16 A HN 1.066 nan 8.150 nan 0.000 0.505 17 S N -2.347 113.325 115.700 -0.046 0.000 2.638 17 S HA 0.658 5.126 4.470 -0.004 0.000 0.302 17 S C -1.195 173.351 174.600 -0.091 0.000 1.096 17 S CA -0.426 57.730 58.200 -0.073 0.000 0.953 17 S CB 1.717 64.870 63.200 -0.077 0.000 1.107 17 S HN 1.117 nan 8.310 nan 0.000 0.503 18 V N 1.892 121.724 119.914 -0.136 0.000 2.841 18 V HA 0.660 4.778 4.120 -0.004 0.000 0.310 18 V C -1.432 174.545 176.094 -0.196 0.000 1.090 18 V CA -0.648 61.556 62.300 -0.160 0.000 0.930 18 V CB 2.019 33.720 31.823 -0.203 0.000 1.014 18 V HN 0.819 nan 8.190 nan 0.000 0.425 19 K N 4.728 125.035 120.400 -0.156 0.000 2.535 19 K HA 0.739 5.057 4.320 -0.004 0.000 0.253 19 K C -1.722 174.823 176.600 -0.091 0.000 0.953 19 K CA -0.444 55.758 56.287 -0.141 0.000 0.863 19 K CB 1.867 34.308 32.500 -0.098 0.000 1.111 19 K HN 0.547 nan 8.250 nan 0.000 0.431 20 V N 2.915 122.728 119.914 -0.169 0.000 2.547 20 V HA 0.432 4.550 4.120 -0.004 0.000 0.299 20 V C -0.219 175.895 176.094 0.033 0.000 1.040 20 V CA -0.623 61.616 62.300 -0.101 0.000 0.913 20 V CB 1.767 33.452 31.823 -0.231 0.000 0.992 20 V HN 0.942 nan 8.190 nan 0.000 0.449 21 S N 2.606 118.392 115.700 0.142 0.000 2.568 21 S HA 0.700 5.167 4.470 -0.004 0.000 0.302 21 S C -0.786 173.914 174.600 0.168 0.000 1.082 21 S CA -0.725 57.503 58.200 0.047 0.000 1.009 21 S CB 1.773 64.908 63.200 -0.109 0.000 1.069 21 S HN 0.886 nan 8.310 nan 0.000 0.500 22 c N 2.209 120.843 118.600 0.057 0.000 2.432 22 c HA 0.619 5.187 4.570 -0.004 0.000 0.334 22 c C -0.853 173.196 174.090 -0.068 0.000 1.155 22 c CA -0.502 55.830 56.329 0.005 0.000 1.335 22 c CB 0.060 42.506 42.510 -0.107 0.000 1.964 22 c HN 1.039 nan 8.230 nan 0.000 0.444 23 K N 3.942 124.293 120.400 -0.083 0.000 2.240 23 K HA 0.746 5.064 4.320 -0.004 0.000 0.271 23 K C -0.030 176.506 176.600 -0.107 0.000 1.018 23 K CA 0.001 56.213 56.287 -0.125 0.000 0.874 23 K CB 1.649 34.081 32.500 -0.113 0.000 1.098 23 K HN 0.810 nan 8.250 nan 0.000 0.458 24 A N 1.585 124.320 122.820 -0.142 0.000 2.347 24 A HA 0.610 4.928 4.320 -0.004 0.000 0.301 24 A C -0.320 177.164 177.584 -0.166 0.000 1.163 24 A CA -0.726 51.250 52.037 -0.103 0.000 0.860 24 A CB 0.886 19.925 19.000 0.066 0.000 1.367 24 A HN 0.719 nan 8.150 nan 0.000 0.461 25 S N -0.738 114.889 115.700 -0.122 0.000 2.600 25 S HA 0.396 4.863 4.470 -0.004 0.000 0.265 25 S C 1.369 175.922 174.600 -0.078 0.000 1.325 25 S CA 0.084 58.217 58.200 -0.112 0.000 1.002 25 S CB 0.598 63.737 63.200 -0.102 0.000 0.921 25 S HN 1.698 nan 8.310 nan 0.000 0.554 26 G N 0.677 109.436 108.800 -0.069 0.000 2.529 26 G HA2 -0.348 3.610 3.960 -0.004 0.000 0.219 26 G HA3 -0.348 3.610 3.960 -0.004 0.000 0.219 26 G C 1.001 175.933 174.900 0.054 0.000 1.177 26 G CA 1.406 46.496 45.100 -0.016 0.000 0.773 26 G HN 0.921 nan 8.290 nan 0.000 0.573 27 D N -0.509 119.911 120.400 0.033 0.000 2.092 27 D HA -0.115 4.522 4.640 -0.004 0.000 0.193 27 D C 2.600 179.000 176.300 0.167 0.000 0.994 27 D CA 1.926 55.974 54.000 0.080 0.000 0.828 27 D CB -0.335 40.489 40.800 0.041 0.000 0.963 27 D HN 0.242 nan 8.370 nan 0.000 0.450 28 T N -0.712 113.883 114.554 0.068 0.000 2.653 28 T HA -0.200 4.148 4.350 -0.004 0.000 0.268 28 T C 1.525 176.379 174.700 0.258 0.000 1.035 28 T CA 1.164 63.303 62.100 0.065 0.000 1.154 28 T CB -0.495 68.352 68.868 -0.035 0.000 0.862 28 T HN 0.156 nan 8.240 nan 0.000 0.441 29 F N 1.348 121.302 119.950 0.008 0.000 2.456 29 F HA 0.043 4.567 4.527 -0.005 0.000 0.298 29 F C 2.680 178.469 175.800 -0.019 0.000 1.104 29 F CA 0.765 58.759 58.000 -0.009 0.000 1.435 29 F CB -0.328 38.655 39.000 -0.029 0.000 1.078 29 F HN 0.191 nan 8.300 nan 0.000 0.546 30 S N -2.584 113.204 115.700 0.147 0.000 2.501 30 S HA 0.033 4.501 4.470 -0.004 0.000 0.220 30 S C 1.206 175.780 174.600 -0.043 0.000 0.997 30 S CA 0.806 59.026 58.200 0.033 0.000 0.919 30 S CB -0.143 63.084 63.200 0.045 0.000 0.778 30 S HN 0.105 nan 8.310 nan 0.000 0.523 31 S N -0.525 115.175 115.700 0.000 0.000 2.911 31 S HA 0.444 4.911 4.470 -0.004 0.000 0.261 31 S C -0.828 173.505 174.600 -0.445 0.000 1.021 31 S CA -0.662 57.411 58.200 -0.211 0.000 1.222 31 S CB 0.153 63.194 63.200 -0.265 0.000 1.171 31 S HN 0.555 nan 8.310 nan 0.000 0.669 32 Y N 0.988 121.217 120.300 -0.118 0.000 2.698 32 Y HA 0.807 5.355 4.550 -0.004 0.000 0.332 32 Y C 0.061 175.861 175.900 -0.167 0.000 1.119 32 Y CA -1.342 56.691 58.100 -0.111 0.000 1.109 32 Y CB 1.047 39.455 38.460 -0.085 0.000 1.308 32 Y HN 0.107 nan 8.280 nan 0.000 0.499 33 A N 1.041 123.887 122.820 0.044 0.000 2.330 33 A HA 0.807 5.125 4.320 -0.004 0.000 0.329 33 A C -1.499 176.034 177.584 -0.086 0.000 1.135 33 A CA -0.626 51.386 52.037 -0.043 0.000 0.817 33 A CB 0.790 19.800 19.000 0.017 0.000 1.269 33 A HN 0.499 nan 8.150 nan 0.000 0.469 34 I N 1.556 122.038 120.570 -0.148 0.000 2.406 34 I HA 0.387 4.555 4.170 -0.004 0.000 0.290 34 I C 0.097 176.100 176.117 -0.190 0.000 0.999 34 I CA -0.015 61.148 61.300 -0.227 0.000 1.124 34 I CB 1.164 38.992 38.000 -0.286 0.000 1.289 34 I HN 0.517 nan 8.210 nan 0.000 0.441 35 S N 5.051 120.597 115.700 -0.256 0.000 2.593 35 S HA 0.585 5.052 4.470 -0.004 0.000 0.297 35 S C -1.198 173.141 174.600 -0.434 0.000 1.112 35 S CA -0.495 57.594 58.200 -0.185 0.000 1.043 35 S CB 1.380 64.630 63.200 0.085 0.000 1.054 35 S HN 0.419 nan 8.310 nan 0.000 0.516 36 W N 1.355 122.507 121.300 -0.248 0.000 2.529 36 W HA 0.652 5.310 4.660 -0.004 0.000 0.321 36 W C -1.045 175.377 176.519 -0.161 0.000 1.047 36 W CA -0.527 56.728 57.345 -0.148 0.000 1.216 36 W CB 1.282 30.664 29.460 -0.131 0.000 1.357 36 W HN 0.259 nan 8.180 nan 0.000 0.489 37 V N 4.311 124.404 119.914 0.298 0.000 2.686 37 V HA 0.574 4.692 4.120 -0.004 0.000 0.306 37 V C -0.228 176.063 176.094 0.327 0.000 1.065 37 V CA -1.289 61.201 62.300 0.316 0.000 0.894 37 V CB 1.678 33.794 31.823 0.487 0.000 1.004 37 V HN 0.607 nan 8.190 nan 0.000 0.424 38 R N 3.232 123.813 120.500 0.134 0.000 2.873 38 R HA 0.871 5.208 4.340 -0.004 0.000 0.264 38 R C -0.981 175.335 176.300 0.026 0.000 1.026 38 R CA -0.913 55.126 56.100 -0.102 0.000 1.002 38 R CB 2.282 32.221 30.300 -0.601 0.000 1.174 38 R HN 0.633 nan 8.270 nan 0.000 0.488 39 Q N 1.450 121.228 119.800 -0.037 0.000 2.406 39 Q HA 0.415 4.752 4.340 -0.004 0.000 0.244 39 Q C -1.531 174.468 176.000 -0.001 0.000 0.884 39 Q CA -0.489 55.343 55.803 0.048 0.000 0.813 39 Q CB 2.128 30.963 28.738 0.163 0.000 1.368 39 Q HN 0.877 nan 8.270 nan 0.000 0.439 40 A N 4.676 127.505 122.820 0.014 0.000 2.425 40 A HA 0.519 4.837 4.320 -0.004 0.000 0.242 40 A C -2.215 175.399 177.584 0.051 0.000 1.077 40 A CA -0.991 51.066 52.037 0.034 0.000 0.781 40 A CB -0.162 18.872 19.000 0.056 0.000 1.020 40 A HN 0.587 nan 8.150 nan 0.000 0.494 41 P HA 0.148 nan 4.420 nan 0.000 0.263 41 P C 0.899 178.237 177.300 0.062 0.000 1.195 41 P CA 1.618 64.756 63.100 0.064 0.000 0.762 41 P CB 0.471 32.218 31.700 0.079 0.000 0.799 42 G N 1.802 110.635 108.800 0.055 0.000 2.184 42 G HA2 -0.210 3.748 3.960 -0.004 0.000 0.264 42 G HA3 -0.210 3.748 3.960 -0.004 0.000 0.264 42 G C 0.261 175.187 174.900 0.045 0.000 0.975 42 G CA 0.019 45.148 45.100 0.049 0.000 0.642 42 G HN 0.561 nan 8.290 nan 0.000 0.536 43 Q N 0.013 119.842 119.800 0.049 0.000 2.527 43 Q HA 0.672 5.010 4.340 -0.004 0.000 0.220 43 Q C 0.897 176.926 176.000 0.048 0.000 1.014 43 Q CA 0.017 55.849 55.803 0.049 0.000 0.978 43 Q CB 0.314 29.085 28.738 0.056 0.000 1.245 43 Q HN 0.506 nan 8.270 nan 0.000 0.513 44 G N -0.320 108.513 108.800 0.054 0.000 2.535 44 G HA2 0.541 4.499 3.960 -0.004 0.000 0.303 44 G HA3 0.541 4.499 3.960 -0.004 0.000 0.303 44 G C -0.500 174.447 174.900 0.079 0.000 1.237 44 G CA -0.723 44.410 45.100 0.056 0.000 0.986 44 G HN 0.309 nan 8.290 nan 0.000 0.494 45 L N 0.003 121.275 121.223 0.083 0.000 2.416 45 L HA 0.342 4.680 4.340 -0.004 0.000 0.272 45 L C 0.362 177.338 176.870 0.176 0.000 1.161 45 L CA 0.072 54.988 54.840 0.127 0.000 0.845 45 L CB 1.031 43.158 42.059 0.113 0.000 1.119 45 L HN 0.591 nan 8.230 nan 0.000 0.464 46 E N 2.575 122.908 120.200 0.221 0.000 2.241 46 E HA 0.147 4.494 4.350 -0.004 0.000 0.263 46 E C -1.567 175.251 176.600 0.363 0.000 0.882 46 E CA -0.769 55.801 56.400 0.282 0.000 0.769 46 E CB 1.134 30.993 29.700 0.265 0.000 1.185 46 E HN 0.451 nan 8.360 nan 0.000 0.415 47 W N 6.543 127.981 121.300 0.229 0.000 2.304 47 W HA 0.168 4.825 4.660 -0.005 0.000 0.313 47 W C 0.377 177.078 176.519 0.303 0.000 1.323 47 W CA 0.092 57.578 57.345 0.235 0.000 1.223 47 W CB 0.749 30.322 29.460 0.188 0.000 1.237 47 W HN 0.739 nan 8.180 nan 0.000 0.535 48 M N 3.923 123.400 119.600 -0.206 0.000 2.556 48 M HA 0.313 4.791 4.480 -0.004 0.000 0.264 48 M C 1.048 177.116 176.300 -0.387 0.000 1.163 48 M CA 1.233 56.399 55.300 -0.224 0.000 1.186 48 M CB 0.141 32.523 32.600 -0.363 0.000 1.321 48 M HN 0.550 nan 8.290 nan 0.000 0.485 49 G N -1.077 107.060 108.800 -1.105 0.000 2.315 49 G HA2 0.469 4.426 3.960 -0.004 0.000 0.294 49 G HA3 0.469 4.426 3.960 -0.004 0.000 0.294 49 G C -1.653 172.711 174.900 -0.893 0.000 1.300 49 G CA -0.347 44.043 45.100 -1.184 0.000 0.843 49 G HN 0.388 nan 8.290 nan 0.000 0.527 50 G N -1.354 107.273 108.800 -0.288 0.000 2.677 50 G HA2 0.793 4.751 3.960 -0.004 0.000 0.291 50 G HA3 0.793 4.751 3.960 -0.004 0.000 0.291 50 G C -0.962 173.974 174.900 0.059 0.000 1.435 50 G CA 0.206 45.331 45.100 0.042 0.000 0.826 50 G HN 1.288 nan 8.290 nan 0.000 0.491 51 I N -0.299 120.306 120.570 0.059 0.000 4.020 51 I HA 0.690 4.858 4.170 -0.004 0.000 0.256 51 I C -2.154 173.953 176.117 -0.017 0.000 1.058 51 I CA -1.923 59.395 61.300 0.030 0.000 1.397 51 I CB 2.555 40.584 38.000 0.049 0.000 1.298 51 I HN 0.389 nan 8.210 nan 0.000 0.416 52 P HA 0.324 nan 4.420 nan 0.000 0.440 52 P C 1.166 178.352 177.300 -0.190 0.000 1.045 52 P CA 0.289 63.221 63.100 -0.279 0.000 1.822 52 P CB 0.527 31.837 31.700 -0.651 0.000 1.238 53 I N -3.872 116.492 120.570 -0.344 0.000 2.493 53 I HA -0.087 4.080 4.170 -0.004 0.000 0.254 53 I C 1.350 177.278 176.117 -0.315 0.000 1.160 53 I CA 1.763 62.841 61.300 -0.369 0.000 1.445 53 I CB -0.881 36.803 38.000 -0.527 0.000 1.086 53 I HN -0.205 nan 8.210 nan 0.000 0.433 54 F N 1.434 121.381 119.950 -0.006 0.000 2.622 54 F HA 0.440 4.965 4.527 -0.004 0.000 0.288 54 F C 2.121 177.927 175.800 0.010 0.000 1.120 54 F CA 0.402 58.403 58.000 0.001 0.000 1.423 54 F CB 0.002 38.998 39.000 -0.007 0.000 1.127 54 F HN 0.204 nan 8.300 nan 0.000 0.588 55 G N 1.155 110.040 108.800 0.143 0.000 2.184 55 G HA2 -0.310 3.647 3.960 -0.004 0.000 0.264 55 G HA3 -0.310 3.647 3.960 -0.004 0.000 0.264 55 G C 0.383 175.352 174.900 0.115 0.000 0.975 55 G CA 0.384 45.550 45.100 0.111 0.000 0.642 55 G HN 0.460 nan 8.290 nan 0.000 0.536 56 T N -1.242 113.408 114.554 0.161 0.000 2.898 56 T HA 0.747 5.095 4.350 -0.004 0.000 0.301 56 T C 0.226 174.958 174.700 0.053 0.000 1.049 56 T CA 0.743 62.903 62.100 0.100 0.000 1.095 56 T CB 2.150 71.083 68.868 0.107 0.000 0.976 56 T HN 1.931 nan 8.240 nan 0.000 0.539 57 A N 1.870 124.676 122.820 -0.024 0.000 2.587 57 A HA 0.744 5.062 4.320 -0.004 0.000 0.293 57 A C -0.854 176.574 177.584 -0.261 0.000 1.087 57 A CA -1.022 50.929 52.037 -0.144 0.000 0.692 57 A CB 1.677 20.549 19.000 -0.214 0.000 1.291 57 A HN 0.973 nan 8.150 nan 0.000 0.407 58 N N 0.117 118.621 118.700 -0.326 0.000 2.264 58 N HA 0.588 5.325 4.740 -0.004 0.000 0.288 58 N C -2.047 173.290 175.510 -0.289 0.000 1.094 58 N CA -0.114 52.801 53.050 -0.224 0.000 0.817 58 N CB 1.650 40.214 38.487 0.129 0.000 1.604 58 N HN 0.595 nan 8.380 nan 0.000 0.473 59 Y N 0.332 120.775 120.300 0.239 0.000 2.524 59 Y HA 0.606 5.154 4.550 -0.004 0.000 0.344 59 Y C 0.608 176.717 175.900 0.347 0.000 1.012 59 Y CA -1.147 57.074 58.100 0.201 0.000 1.068 59 Y CB 1.735 40.284 38.460 0.148 0.000 1.249 59 Y HN 0.532 nan 8.280 nan 0.000 0.468 60 A N 1.676 124.845 122.820 0.583 0.000 2.445 60 A HA 0.071 4.388 4.320 -0.004 0.000 0.242 60 A C 0.961 178.743 177.584 0.329 0.000 1.075 60 A CA -0.269 52.083 52.037 0.525 0.000 0.777 60 A CB 0.422 19.787 19.000 0.607 0.000 1.013 60 A HN 1.046 nan 8.150 nan 0.000 0.493 61 Q N 1.357 121.276 119.800 0.198 0.000 2.112 61 Q HA -0.255 4.083 4.340 -0.004 0.000 0.206 61 Q C 2.317 178.310 176.000 -0.012 0.000 0.987 61 Q CA 1.983 57.843 55.803 0.096 0.000 0.858 61 Q CB -0.363 28.411 28.738 0.061 0.000 0.905 61 Q HN 0.947 nan 8.270 nan 0.000 0.420 62 A N -0.174 122.549 122.820 -0.163 0.000 2.024 62 A HA -0.162 4.156 4.320 -0.004 0.000 0.220 62 A C 1.299 178.560 177.584 -0.537 0.000 1.164 62 A CA 1.351 53.120 52.037 -0.445 0.000 0.643 62 A CB -0.343 18.206 19.000 -0.751 0.000 0.806 62 A HN 0.377 nan 8.150 nan 0.000 0.451 63 F N -1.817 118.172 119.950 0.065 0.000 2.724 63 F HA 0.280 4.805 4.527 -0.004 0.000 0.306 63 F C 0.732 176.509 175.800 -0.038 0.000 1.100 63 F CA -0.762 57.243 58.000 0.010 0.000 1.255 63 F CB -0.297 38.702 39.000 -0.002 0.000 1.072 63 F HN 0.010 nan 8.300 nan 0.000 0.589 64 Q N 1.166 121.061 119.800 0.158 0.000 2.618 64 Q HA 0.278 4.616 4.340 -0.004 0.000 0.344 64 Q C 1.268 177.291 176.000 0.038 0.000 1.073 64 Q CA 1.499 57.363 55.803 0.101 0.000 1.105 64 Q CB -0.027 28.785 28.738 0.123 0.000 1.028 64 Q HN 0.628 nan 8.270 nan 0.000 0.397 65 G N 3.594 112.389 108.800 -0.008 0.000 2.284 65 G HA2 -0.293 3.664 3.960 -0.004 0.000 0.216 65 G HA3 -0.293 3.664 3.960 -0.004 0.000 0.216 65 G C 0.616 175.491 174.900 -0.041 0.000 1.009 65 G CA 0.287 45.379 45.100 -0.013 0.000 0.625 65 G HN 0.623 nan 8.290 nan 0.000 0.501 66 R N -0.584 119.887 120.500 -0.049 0.000 2.487 66 R HA 0.637 4.974 4.340 -0.004 0.000 0.272 66 R C 0.310 176.535 176.300 -0.124 0.000 0.928 66 R CA 0.385 56.456 56.100 -0.047 0.000 1.077 66 R CB 1.321 31.639 30.300 0.030 0.000 1.265 66 R HN 0.493 nan 8.270 nan 0.000 0.537 67 V N 1.377 121.145 119.914 -0.244 0.000 2.604 67 V HA 0.522 4.639 4.120 -0.004 0.000 0.305 67 V C -1.228 174.513 176.094 -0.588 0.000 1.043 67 V CA -0.272 61.794 62.300 -0.391 0.000 0.888 67 V CB 2.192 33.771 31.823 -0.406 0.000 0.995 67 V HN 0.186 nan 8.190 nan 0.000 0.429 68 T N 7.566 121.899 114.554 -0.367 0.000 2.881 68 T HA 0.620 4.967 4.350 -0.004 0.000 0.290 68 T C -0.708 173.972 174.700 -0.034 0.000 1.000 68 T CA -0.137 61.851 62.100 -0.187 0.000 0.978 68 T CB 1.227 70.038 68.868 -0.095 0.000 0.997 68 T HN 0.495 nan 8.240 nan 0.000 0.443 69 I N 3.404 124.109 120.570 0.225 0.000 2.406 69 I HA 0.549 4.717 4.170 -0.004 0.000 0.290 69 I C 0.419 176.669 176.117 0.222 0.000 0.999 69 I CA -0.611 60.819 61.300 0.216 0.000 1.124 69 I CB 2.013 40.200 38.000 0.311 0.000 1.289 69 I HN 0.714 nan 8.210 nan 0.000 0.441 70 T N 2.270 116.961 114.554 0.229 0.000 2.901 70 T HA 0.920 5.268 4.350 -0.004 0.000 0.293 70 T C -0.797 174.094 174.700 0.318 0.000 1.084 70 T CA -1.026 61.212 62.100 0.230 0.000 1.008 70 T CB 2.306 71.282 68.868 0.181 0.000 1.170 70 T HN 0.719 nan 8.240 nan 0.000 0.509 71 A N 2.430 125.421 122.820 0.286 0.000 2.456 71 A HA 0.662 4.979 4.320 -0.004 0.000 0.288 71 A C -0.994 176.813 177.584 0.371 0.000 1.042 71 A CA -1.045 51.214 52.037 0.370 0.000 0.738 71 A CB 1.029 20.157 19.000 0.213 0.000 1.266 71 A HN 0.978 nan 8.150 nan 0.000 0.407 72 N N 1.869 120.803 118.700 0.390 0.000 2.444 72 N HA 0.198 4.935 4.740 -0.004 0.000 0.262 72 N C 0.095 175.731 175.510 0.210 0.000 0.974 72 N CA -0.495 52.709 53.050 0.257 0.000 0.933 72 N CB 1.371 39.974 38.487 0.194 0.000 1.137 72 N HN 0.674 nan 8.380 nan 0.000 0.498 73 E N 0.693 121.022 120.200 0.215 0.000 2.265 73 E HA -0.194 4.154 4.350 -0.004 0.000 0.196 73 E C 1.186 177.798 176.600 0.020 0.000 0.996 73 E CA 1.424 57.930 56.400 0.177 0.000 0.832 73 E CB 0.073 29.873 29.700 0.167 0.000 0.756 73 E HN 0.831 nan 8.360 nan 0.000 0.491 74 S N 0.214 115.927 115.700 0.022 0.000 2.481 74 S HA -0.081 4.387 4.470 -0.004 0.000 0.231 74 S C 1.886 176.456 174.600 -0.051 0.000 0.996 74 S CA 1.250 59.445 58.200 -0.008 0.000 0.942 74 S CB -0.141 63.067 63.200 0.014 0.000 0.768 74 S HN 0.290 nan 8.310 nan 0.000 0.520 75 T N -2.988 111.514 114.554 -0.086 0.000 3.091 75 T HA 0.359 4.706 4.350 -0.004 0.000 0.277 75 T C 0.366 174.882 174.700 -0.307 0.000 0.996 75 T CA 0.203 62.224 62.100 -0.132 0.000 0.897 75 T CB -0.340 68.497 68.868 -0.052 0.000 1.109 75 T HN 0.147 nan 8.240 nan 0.000 0.534 76 S N 1.780 117.162 115.700 -0.530 0.000 3.348 76 S HA -0.133 4.335 4.470 -0.004 0.000 0.366 76 S C 0.078 173.959 174.600 -1.198 0.000 0.953 76 S CA 0.866 58.260 58.200 -1.343 0.000 1.255 76 S CB -1.637 60.974 63.200 -0.982 0.000 0.906 76 S HN 0.821 nan 8.310 nan 0.000 0.495 77 T N 1.667 115.852 114.554 -0.614 0.000 2.824 77 T HA 0.706 5.054 4.350 -0.004 0.000 0.282 77 T C 0.034 174.763 174.700 0.048 0.000 0.993 77 T CA -0.016 61.923 62.100 -0.268 0.000 0.967 77 T CB 1.850 70.556 68.868 -0.271 0.000 0.960 77 T HN 0.510 nan 8.240 nan 0.000 0.441 78 A N 3.005 125.879 122.820 0.089 0.000 2.337 78 A HA 0.898 5.216 4.320 -0.004 0.000 0.331 78 A C -1.586 176.019 177.584 0.035 0.000 1.137 78 A CA -0.684 51.487 52.037 0.224 0.000 0.807 78 A CB 0.876 20.054 19.000 0.298 0.000 1.250 78 A HN 0.819 nan 8.150 nan 0.000 0.468 79 Y N 0.329 120.833 120.300 0.340 0.000 2.576 79 Y HA 0.682 5.230 4.550 -0.003 0.000 0.346 79 Y C -0.014 175.817 175.900 -0.115 0.000 1.018 79 Y CA -0.924 57.268 58.100 0.153 0.000 1.050 79 Y CB 2.264 40.745 38.460 0.036 0.000 1.280 79 Y HN 0.558 nan 8.280 nan 0.000 0.474 80 M N 2.814 122.154 119.600 -0.433 0.000 2.204 80 M HA 0.346 4.824 4.480 -0.004 0.000 0.293 80 M C -1.580 174.425 176.300 -0.491 0.000 0.994 80 M CA -0.360 54.466 55.300 -0.790 0.000 0.925 80 M CB 1.707 33.187 32.600 -1.867 0.000 1.577 80 M HN 0.963 nan 8.290 nan 0.000 0.439 81 E N 4.716 124.714 120.200 -0.337 0.000 2.207 81 E HA 0.849 5.197 4.350 -0.004 0.000 0.270 81 E C -1.880 174.555 176.600 -0.276 0.000 0.927 81 E CA -0.596 55.646 56.400 -0.263 0.000 0.799 81 E CB 1.910 31.503 29.700 -0.178 0.000 1.172 81 E HN 0.776 nan 8.360 nan 0.000 0.404 82 L N 2.829 124.057 121.223 0.008 0.000 2.666 82 L HA 0.451 4.788 4.340 -0.004 0.000 0.259 82 L C -0.635 176.259 176.870 0.040 0.000 0.919 82 L CA -0.567 54.288 54.840 0.026 0.000 0.927 82 L CB 2.007 44.072 42.059 0.011 0.000 1.423 82 L HN 0.566 nan 8.230 nan 0.000 0.426 83 R N -0.131 120.406 120.500 0.061 0.000 2.923 83 R HA 0.446 4.784 4.340 -0.004 0.000 0.252 83 R C 1.021 177.368 176.300 0.077 0.000 1.130 83 R CA -0.080 56.056 56.100 0.059 0.000 1.043 83 R CB 1.940 32.274 30.300 0.057 0.000 1.205 83 R HN 0.733 nan 8.270 nan 0.000 0.495 84 S N 0.197 115.938 115.700 0.068 0.000 2.423 84 S HA -0.148 4.319 4.470 -0.004 0.000 0.231 84 S C 1.301 175.960 174.600 0.099 0.000 1.014 84 S CA 1.421 59.670 58.200 0.081 0.000 0.965 84 S CB -0.128 63.108 63.200 0.059 0.000 0.785 84 S HN 0.751 nan 8.310 nan 0.000 0.495 85 E N 0.975 121.230 120.200 0.093 0.000 2.482 85 E HA -0.094 4.254 4.350 -0.004 0.000 0.196 85 E C 0.349 177.031 176.600 0.136 0.000 1.047 85 E CA 0.735 57.196 56.400 0.101 0.000 0.869 85 E CB -0.373 29.377 29.700 0.083 0.000 0.836 85 E HN 0.509 nan 8.360 nan 0.000 0.520 86 D N 1.479 121.974 120.400 0.159 0.000 2.347 86 D HA -0.009 4.629 4.640 -0.004 0.000 0.213 86 D C 0.007 176.457 176.300 0.250 0.000 0.985 86 D CA 0.420 54.554 54.000 0.223 0.000 0.879 86 D CB 0.011 40.937 40.800 0.210 0.000 0.919 86 D HN 0.037 nan 8.370 nan 0.000 0.526 87 T N 1.596 116.263 114.554 0.189 0.000 2.792 87 T HA 0.351 4.699 4.350 -0.004 0.000 0.286 87 T C 0.192 174.987 174.700 0.160 0.000 0.970 87 T CA 0.214 62.428 62.100 0.190 0.000 1.187 87 T CB 0.371 69.343 68.868 0.173 0.000 0.915 87 T HN 0.151 nan 8.240 nan 0.000 0.529 88 A N 4.112 127.041 122.820 0.182 0.000 2.544 88 A HA 0.598 4.916 4.320 -0.004 0.000 0.291 88 A C -1.345 176.251 177.584 0.020 0.000 1.055 88 A CA -0.883 51.164 52.037 0.018 0.000 0.651 88 A CB 0.990 19.865 19.000 -0.209 0.000 1.296 88 A HN 0.585 nan 8.150 nan 0.000 0.431 89 I N 1.221 121.732 120.570 -0.098 0.000 2.371 89 I HA 0.263 4.430 4.170 -0.004 0.000 0.290 89 I C -1.042 174.886 176.117 -0.313 0.000 1.028 89 I CA 0.148 61.349 61.300 -0.164 0.000 1.345 89 I CB 0.044 37.884 38.000 -0.267 0.000 1.407 89 I HN 0.532 nan 8.210 nan 0.000 0.501 90 Y N 6.427 126.634 120.300 -0.154 0.000 2.342 90 Y HA 0.376 4.924 4.550 -0.004 0.000 0.338 90 Y C -0.299 175.625 175.900 0.039 0.000 0.965 90 Y CA -0.436 57.676 58.100 0.020 0.000 1.159 90 Y CB 0.871 39.361 38.460 0.051 0.000 1.157 90 Y HN 0.337 nan 8.280 nan 0.000 0.486 91 Y N 2.084 122.613 120.300 0.381 0.000 2.360 91 Y HA 0.475 5.022 4.550 -0.004 0.000 0.337 91 Y C 0.429 176.398 175.900 0.115 0.000 1.039 91 Y CA -1.186 57.101 58.100 0.312 0.000 1.109 91 Y CB 1.096 39.812 38.460 0.427 0.000 1.201 91 Y HN 0.678 nan 8.280 nan 0.000 0.458 92 c N 1.033 119.557 118.600 -0.127 0.000 2.370 92 c HA 0.980 5.548 4.570 -0.004 0.000 0.354 92 c C 0.047 173.862 174.090 -0.457 0.000 1.218 92 c CA -0.730 55.154 56.329 -0.741 0.000 2.154 92 c CB -0.036 41.724 42.510 -1.249 0.000 2.391 92 c HN 0.968 nan 8.230 nan 0.000 0.540 93 A N 3.079 125.506 122.820 -0.656 0.000 2.449 93 A HA 0.779 5.097 4.320 -0.004 0.000 0.302 93 A C -0.501 176.755 177.584 -0.547 0.000 1.048 93 A CA -0.604 50.923 52.037 -0.850 0.000 0.708 93 A CB 1.082 19.181 19.000 -1.500 0.000 1.274 93 A HN 1.001 nan 8.150 nan 0.000 0.410 94 R N 2.225 122.474 120.500 -0.420 0.000 2.196 94 R HA 0.243 4.581 4.340 -0.004 0.000 0.340 94 R C -1.445 174.769 176.300 -0.143 0.000 1.043 94 R CA -0.419 55.547 56.100 -0.225 0.000 0.883 94 R CB 0.362 30.560 30.300 -0.169 0.000 1.078 94 R HN 0.687 nan 8.270 nan 0.000 0.462 95 D N 3.058 123.419 120.400 -0.065 0.000 2.325 95 D HA 0.041 4.678 4.640 -0.004 0.000 0.251 95 D C -0.295 176.087 176.300 0.137 0.000 1.196 95 D CA 0.138 54.147 54.000 0.014 0.000 0.866 95 D CB 0.892 41.708 40.800 0.026 0.000 1.101 95 D HN 0.374 nan 8.370 nan 0.000 0.476 96 N N 3.610 122.405 118.700 0.158 0.000 2.426 96 N HA 0.153 4.891 4.740 -0.004 0.000 0.257 96 N C -1.894 173.655 175.510 0.064 0.000 1.002 96 N CA -2.015 51.175 53.050 0.233 0.000 0.942 96 N CB 1.755 40.403 38.487 0.269 0.000 1.112 96 N HN 0.037 nan 8.380 nan 0.000 0.499 97 P HA -0.020 nan 4.420 nan 0.000 0.226 97 P C 0.845 178.124 177.300 -0.034 0.000 1.153 97 P CA 0.857 63.930 63.100 -0.044 0.000 0.777 97 P CB 0.392 32.038 31.700 -0.089 0.000 0.794 98 T N -0.382 114.155 114.554 -0.028 0.000 2.857 98 T HA -0.015 4.333 4.350 -0.004 0.000 0.266 98 T C 1.446 176.153 174.700 0.012 0.000 1.048 98 T CA 0.861 62.958 62.100 -0.006 0.000 1.139 98 T CB -0.216 68.657 68.868 0.007 0.000 0.874 98 T HN -0.062 nan 8.240 nan 0.000 0.455 99 L N 0.447 121.687 121.223 0.028 0.000 2.452 99 L HA 0.355 4.693 4.340 -0.004 0.000 0.194 99 L C 1.036 177.917 176.870 0.017 0.000 1.251 99 L CA 0.654 55.511 54.840 0.028 0.000 2.559 99 L CB -1.030 41.055 42.059 0.044 0.000 2.362 99 L HN -0.054 nan 8.230 nan 0.000 1.086 100 S N 1.416 117.146 115.700 0.049 0.000 2.443 100 S HA 0.040 4.508 4.470 -0.004 0.000 0.284 100 S C 0.482 175.099 174.600 0.028 0.000 1.206 100 S CA -0.289 57.882 58.200 -0.048 0.000 1.074 100 S CB 0.048 63.089 63.200 -0.264 0.000 0.963 100 S HN 0.447 nan 8.310 nan 0.000 0.501 101 D N 1.709 122.086 120.400 -0.038 0.000 2.305 101 D HA -0.021 4.617 4.640 -0.004 0.000 0.206 101 D C -0.243 175.811 176.300 -0.409 0.000 0.974 101 D CA 0.633 54.549 54.000 -0.140 0.000 0.871 101 D CB 0.010 40.752 40.800 -0.098 0.000 0.947 101 D HN 0.510 nan 8.370 nan 0.000 0.516 102 Y N -1.346 118.930 120.300 -0.041 0.000 2.492 102 Y HA 0.464 5.012 4.550 -0.003 0.000 0.346 102 Y C -1.082 174.739 175.900 -0.131 0.000 0.997 102 Y CA -1.184 56.913 58.100 -0.006 0.000 1.025 102 Y CB 1.614 40.019 38.460 -0.091 0.000 1.263 102 Y HN -0.237 nan 8.280 nan 0.000 0.454 103 W N 0.953 122.292 121.300 0.065 0.000 2.844 103 W HA 0.687 5.347 4.660 0.000 0.000 0.340 103 W C 0.337 176.896 176.519 0.067 0.000 1.093 103 W CA -1.163 56.196 57.345 0.023 0.000 1.212 103 W CB 1.589 31.017 29.460 -0.054 0.000 1.422 103 W HN 0.711 nan 8.180 nan 0.000 0.515 104 G N 0.417 109.375 108.800 0.263 0.000 2.653 104 G HA2 0.408 4.366 3.960 -0.004 0.000 0.265 104 G HA3 0.408 4.366 3.960 -0.004 0.000 0.265 104 G C 0.678 175.782 174.900 0.340 0.000 1.237 104 G CA -0.004 45.230 45.100 0.222 0.000 0.946 104 G HN 0.729 nan 8.290 nan 0.000 0.522 105 A N -1.135 121.823 122.820 0.230 0.000 2.119 105 A HA 0.529 4.846 4.320 -0.004 0.000 0.216 105 A C 1.474 179.177 177.584 0.198 0.000 1.152 105 A CA 1.449 53.616 52.037 0.216 0.000 0.708 105 A CB -0.833 18.237 19.000 0.116 0.000 0.805 105 A HN 2.567 nan 8.150 nan 0.000 0.460 106 G N -2.237 106.623 108.800 0.100 0.000 2.712 106 G HA2 0.101 4.059 3.960 -0.004 0.000 0.686 106 G HA3 0.101 4.059 3.960 -0.004 0.000 0.686 106 G C -0.505 174.334 174.900 -0.102 0.000 1.181 106 G CA -0.350 44.579 45.100 -0.284 0.000 0.762 106 G HN 0.641 nan 8.290 nan 0.000 0.641 107 T N 2.723 117.240 114.554 -0.061 0.000 2.815 107 T HA 0.512 4.859 4.350 -0.004 0.000 0.289 107 T C 0.610 175.334 174.700 0.041 0.000 1.000 107 T CA -0.566 61.546 62.100 0.021 0.000 0.958 107 T CB 1.438 70.353 68.868 0.078 0.000 0.944 107 T HN 0.696 nan 8.240 nan 0.000 0.442 108 L N 4.863 126.092 121.223 0.010 0.000 2.500 108 L HA 0.301 4.639 4.340 -0.004 0.000 0.272 108 L C -0.660 176.240 176.870 0.049 0.000 1.149 108 L CA 0.027 54.886 54.840 0.031 0.000 0.897 108 L CB 0.306 42.356 42.059 -0.016 0.000 1.178 108 L HN 0.390 nan 8.230 nan 0.000 0.473 109 V N 4.016 124.002 119.914 0.120 0.000 2.384 109 V HA 0.332 4.449 4.120 -0.004 0.000 0.287 109 V C 0.129 176.290 176.094 0.113 0.000 1.020 109 V CA -0.561 61.778 62.300 0.065 0.000 0.850 109 V CB 1.724 33.516 31.823 -0.051 0.000 0.987 109 V HN 0.739 nan 8.190 nan 0.000 0.436 110 T N 4.496 119.101 114.554 0.085 0.000 2.758 110 T HA 0.533 4.880 4.350 -0.004 0.000 0.285 110 T C -0.268 174.542 174.700 0.184 0.000 0.981 110 T CA -0.385 61.800 62.100 0.141 0.000 0.965 110 T CB 1.548 70.471 68.868 0.091 0.000 0.927 110 T HN 0.341 nan 8.240 nan 0.000 0.448 111 V N 3.446 123.472 119.914 0.188 0.000 2.328 111 V HA 0.785 4.903 4.120 -0.004 0.000 0.278 111 V C 0.093 176.289 176.094 0.171 0.000 1.021 111 V CA -0.335 62.057 62.300 0.155 0.000 0.838 111 V CB 0.987 32.876 31.823 0.109 0.000 0.999 111 V HN 0.987 nan 8.190 nan 0.000 0.447 112 S N 2.947 118.742 115.700 0.157 0.000 2.595 112 S HA 0.317 4.785 4.470 -0.004 0.000 0.270 112 S C 0.741 175.313 174.600 -0.047 0.000 1.145 112 S CA 0.160 58.395 58.200 0.060 0.000 0.825 112 S CB 1.805 65.062 63.200 0.094 0.000 1.107 112 S HN 0.876 nan 8.310 nan 0.000 0.461 113 S N 1.411 117.037 115.700 -0.122 0.000 2.528 113 S HA 0.434 4.902 4.470 -0.004 0.000 0.219 113 S C 0.984 175.434 174.600 -0.250 0.000 0.985 113 S CA 0.325 58.441 58.200 -0.139 0.000 0.914 113 S CB -0.482 62.657 63.200 -0.102 0.000 0.776 113 S HN 1.278 nan 8.310 nan 0.000 0.526 114 A N 1.778 124.299 122.820 -0.497 0.000 2.425 114 A HA 0.562 4.879 4.320 -0.004 0.000 0.242 114 A C 0.498 177.742 177.584 -0.568 0.000 1.077 114 A CA -0.308 51.331 52.037 -0.664 0.000 0.781 114 A CB 0.129 18.478 19.000 -1.086 0.000 1.020 114 A HN 0.351 nan 8.150 nan 0.000 0.494 115 S N 0.147 115.690 115.700 -0.261 0.000 2.616 115 S HA 0.395 4.863 4.470 -0.004 0.000 0.277 115 S C 0.455 175.167 174.600 0.186 0.000 1.234 115 S CA -0.401 57.786 58.200 -0.023 0.000 1.028 115 S CB 0.914 64.120 63.200 0.011 0.000 0.988 115 S HN 0.769 nan 8.310 nan 0.000 0.522 116 T N 3.461 118.214 114.554 0.332 0.000 2.908 116 T HA 0.159 4.506 4.350 -0.004 0.000 0.301 116 T C 0.043 174.924 174.700 0.301 0.000 1.019 116 T CA 0.497 62.846 62.100 0.415 0.000 1.152 116 T CB -0.094 68.925 68.868 0.251 0.000 0.966 116 T HN 0.445 nan 8.240 nan 0.000 0.540 117 K N 1.947 122.570 120.400 0.372 0.000 2.571 117 K HA 0.436 4.753 4.320 -0.004 0.000 0.252 117 K C 0.141 176.914 176.600 0.288 0.000 0.956 117 K CA -0.641 55.805 56.287 0.264 0.000 0.822 117 K CB 1.401 34.018 32.500 0.196 0.000 1.286 117 K HN 0.763 nan 8.250 nan 0.000 0.439 118 G N 3.613 112.550 108.800 0.228 0.000 2.664 118 G HA2 0.247 4.205 3.960 -0.004 0.000 0.242 118 G HA3 0.247 4.205 3.960 -0.004 0.000 0.242 118 G C -2.388 172.544 174.900 0.054 0.000 1.225 118 G CA -0.724 44.474 45.100 0.163 0.000 0.849 118 G HN 0.417 nan 8.290 nan 0.000 0.581 119 P HA 0.277 nan 4.420 nan 0.000 0.281 119 P C -0.550 176.703 177.300 -0.079 0.000 1.249 119 P CA -0.452 62.644 63.100 -0.007 0.000 0.810 119 P CB 1.602 33.248 31.700 -0.090 0.000 1.008 120 S N 0.625 116.251 115.700 -0.124 0.000 2.525 120 S HA 0.366 4.834 4.470 -0.004 0.000 0.278 120 S C -0.024 174.230 174.600 -0.577 0.000 1.234 120 S CA -0.551 57.432 58.200 -0.362 0.000 1.058 120 S CB 0.551 63.518 63.200 -0.389 0.000 0.983 120 S HN 0.203 nan 8.310 nan 0.000 0.495 121 V N 4.713 124.252 119.914 -0.625 0.000 2.334 121 V HA 0.487 4.604 4.120 -0.004 0.000 0.281 121 V C -0.962 174.821 176.094 -0.518 0.000 1.016 121 V CA -0.602 61.422 62.300 -0.461 0.000 0.832 121 V CB 0.032 31.712 31.823 -0.239 0.000 0.999 121 V HN 0.689 nan 8.190 nan 0.000 0.439 122 F N 6.139 126.110 119.950 0.035 0.000 2.470 122 F HA 0.742 5.266 4.527 -0.004 0.000 0.329 122 F C -1.950 173.882 175.800 0.053 0.000 1.072 122 F CA -2.859 55.165 58.000 0.039 0.000 0.989 122 F CB 1.323 40.348 39.000 0.041 0.000 1.193 122 F HN 0.279 nan 8.300 nan 0.000 0.481 123 P HA 0.574 nan 4.420 nan 0.000 0.279 123 P C -1.391 176.014 177.300 0.174 0.000 1.276 123 P CA -0.485 62.725 63.100 0.183 0.000 0.801 123 P CB 1.424 33.215 31.700 0.152 0.000 1.127 124 L N -0.595 120.727 121.223 0.165 0.000 2.543 124 L HA 0.805 5.142 4.340 -0.004 0.000 0.265 124 L C -0.434 176.505 176.870 0.114 0.000 0.945 124 L CA -0.546 54.372 54.840 0.129 0.000 0.869 124 L CB 1.827 43.966 42.059 0.132 0.000 1.294 124 L HN 0.467 nan 8.230 nan 0.000 0.405 135 T N -0.968 113.578 114.554 -0.013 0.000 2.919 135 T HA 0.871 5.218 4.350 -0.004 0.000 0.282 135 T C -0.081 174.603 174.700 -0.026 0.000 1.020 135 T CA 0.124 62.210 62.100 -0.022 0.000 0.994 135 T CB 2.212 71.059 68.868 -0.034 0.000 1.180 135 T HN 1.393 nan 8.240 nan 0.000 0.566 136 A N -0.309 122.486 122.820 -0.042 0.000 2.530 136 A HA 0.950 5.267 4.320 -0.004 0.000 0.288 136 A C -1.031 176.503 177.584 -0.084 0.000 1.172 136 A CA -0.842 51.168 52.037 -0.045 0.000 0.733 136 A CB 1.197 20.181 19.000 -0.028 0.000 1.320 136 A HN 1.628 nan 8.150 nan 0.000 0.419 137 A N 0.272 123.048 122.820 -0.074 0.000 2.359 137 A HA 0.706 5.024 4.320 -0.004 0.000 0.303 137 A C -0.652 176.881 177.584 -0.085 0.000 1.066 137 A CA -0.354 51.623 52.037 -0.101 0.000 0.730 137 A CB 0.463 19.432 19.000 -0.052 0.000 1.211 137 A HN 1.963 nan 8.150 nan 0.000 0.439 138 L N 0.398 121.533 121.223 -0.147 0.000 2.257 138 L HA 1.120 5.457 4.340 -0.004 0.000 0.257 138 L C 0.152 176.999 176.870 -0.039 0.000 1.033 138 L CA -0.536 54.268 54.840 -0.060 0.000 0.835 138 L CB 1.919 43.955 42.059 -0.039 0.000 1.398 138 L HN 1.044 nan 8.230 nan 0.000 0.429 139 G N -1.397 107.515 108.800 0.186 0.000 2.548 139 G HA2 0.552 4.510 3.960 -0.004 0.000 0.301 139 G HA3 0.552 4.510 3.960 -0.004 0.000 0.301 139 G C -2.164 173.008 174.900 0.453 0.000 1.349 139 G CA -0.538 44.791 45.100 0.383 0.000 0.792 139 G HN 0.775 nan 8.290 nan 0.000 0.481 140 c N -0.297 118.548 118.600 0.407 0.000 2.482 140 c HA 0.693 5.261 4.570 -0.004 0.000 0.317 140 c C -0.485 173.720 174.090 0.192 0.000 1.197 140 c CA -0.531 55.921 56.329 0.205 0.000 1.432 140 c CB 0.643 43.163 42.510 0.015 0.000 2.062 140 c HN 0.769 nan 8.230 nan 0.000 0.471 141 L N 5.360 126.689 121.223 0.177 0.000 2.262 141 L HA 0.594 4.932 4.340 -0.004 0.000 0.288 141 L C -0.460 176.488 176.870 0.130 0.000 1.035 141 L CA 0.152 55.106 54.840 0.191 0.000 0.820 141 L CB 1.053 43.262 42.059 0.250 0.000 1.204 141 L HN 0.521 nan 8.230 nan 0.000 0.424 142 V N 5.813 125.800 119.914 0.122 0.000 2.322 142 V HA 0.351 4.469 4.120 -0.004 0.000 0.258 142 V C 0.390 176.612 176.094 0.214 0.000 1.074 142 V CA -0.480 61.875 62.300 0.090 0.000 0.909 142 V CB 0.194 32.051 31.823 0.057 0.000 1.090 142 V HN 0.660 nan 8.190 nan 0.000 0.486 143 K N 2.299 122.793 120.400 0.157 0.000 2.166 143 K HA 0.376 4.693 4.320 -0.004 0.000 0.245 143 K C -0.412 176.286 176.600 0.164 0.000 0.967 143 K CA -0.696 55.704 56.287 0.188 0.000 0.863 143 K CB 1.146 33.805 32.500 0.265 0.000 1.107 143 K HN 0.639 nan 8.250 nan 0.000 0.436 144 D N 1.551 122.004 120.400 0.089 0.000 2.737 144 D HA -0.225 4.413 4.640 -0.004 0.000 0.238 144 D C -0.939 175.430 176.300 0.115 0.000 1.157 144 D CA 1.143 55.178 54.000 0.059 0.000 0.694 144 D CB -1.544 39.307 40.800 0.086 0.000 1.021 144 D HN 0.438 nan 8.370 nan 0.000 0.420 145 Y N -1.533 118.801 120.300 0.057 0.000 2.587 145 Y HA 0.805 5.353 4.550 -0.004 0.000 0.337 145 Y C -0.749 175.307 175.900 0.260 0.000 1.065 145 Y CA -1.800 56.304 58.100 0.008 0.000 1.126 145 Y CB 1.556 39.815 38.460 -0.335 0.000 1.279 145 Y HN -0.027 nan 8.280 nan 0.000 0.489 146 F N 3.043 123.177 119.950 0.308 0.000 2.654 146 F HA 0.643 5.168 4.527 -0.003 0.000 0.314 146 F C -3.138 172.938 175.800 0.461 0.000 1.116 146 F CA -1.966 56.262 58.000 0.380 0.000 1.017 146 F CB 2.267 41.395 39.000 0.213 0.000 1.285 146 F HN 0.459 nan 8.300 nan 0.000 0.448 147 P HA 0.280 nan 4.420 nan 0.000 0.325 147 P C -0.936 176.302 177.300 -0.102 0.000 1.298 147 P CA -0.245 62.387 63.100 -0.780 0.000 0.771 147 P CB 1.128 32.188 31.700 -1.068 0.000 1.389 148 E N 0.142 120.125 120.200 -0.361 0.000 2.409 148 E HA 0.168 4.515 4.350 -0.004 0.000 0.257 148 E C -1.754 174.788 176.600 -0.097 0.000 1.150 148 E CA -0.738 55.529 56.400 -0.221 0.000 0.942 148 E CB -0.462 29.008 29.700 -0.382 0.000 0.979 148 E HN 0.424 nan 8.360 nan 0.000 0.447 149 P HA 0.364 nan 4.420 nan 0.000 0.292 149 P C -0.879 176.416 177.300 -0.009 0.000 1.304 149 P CA -0.623 62.458 63.100 -0.031 0.000 0.848 149 P CB 1.297 32.969 31.700 -0.046 0.000 1.260 150 V N -0.543 119.304 119.914 -0.111 0.000 2.735 150 V HA 0.447 4.565 4.120 -0.004 0.000 0.310 150 V C -0.031 175.988 176.094 -0.125 0.000 1.061 150 V CA -0.267 61.900 62.300 -0.222 0.000 0.913 150 V CB 2.173 33.614 31.823 -0.637 0.000 1.005 150 V HN 0.600 nan 8.190 nan 0.000 0.428 151 T N 3.659 118.147 114.554 -0.109 0.000 2.855 151 T HA 0.719 5.066 4.350 -0.004 0.000 0.281 151 T C -0.964 173.685 174.700 -0.086 0.000 1.007 151 T CA -0.283 61.774 62.100 -0.072 0.000 1.009 151 T CB 1.451 70.285 68.868 -0.057 0.000 0.983 151 T HN 0.415 nan 8.240 nan 0.000 0.455 152 V N 3.491 123.370 119.914 -0.058 0.000 2.638 152 V HA 0.711 4.828 4.120 -0.004 0.000 0.306 152 V C -0.305 175.756 176.094 -0.054 0.000 1.052 152 V CA -0.921 61.328 62.300 -0.085 0.000 0.885 152 V CB 1.957 33.754 31.823 -0.043 0.000 0.999 152 V HN 1.035 nan 8.190 nan 0.000 0.424 153 S N 1.931 117.549 115.700 -0.138 0.000 2.634 153 S HA 0.841 5.308 4.470 -0.004 0.000 0.296 153 S C -1.714 172.749 174.600 -0.230 0.000 1.104 153 S CA -0.870 57.296 58.200 -0.057 0.000 0.920 153 S CB 1.929 65.111 63.200 -0.031 0.000 1.111 153 S HN 0.575 nan 8.310 nan 0.000 0.493 154 W N 0.934 122.239 121.300 0.009 0.000 2.600 154 W HA 0.535 5.192 4.660 -0.005 0.000 0.325 154 W C -0.253 176.291 176.519 0.042 0.000 1.034 154 W CA -0.345 57.019 57.345 0.032 0.000 1.226 154 W CB 0.707 30.185 29.460 0.031 0.000 1.379 154 W HN 0.770 nan 8.180 nan 0.000 0.466 155 N N 2.041 120.874 118.700 0.221 0.000 2.714 155 N HA -0.239 4.498 4.740 -0.004 0.000 0.252 155 N C 0.124 175.684 175.510 0.083 0.000 1.014 155 N CA 1.709 54.845 53.050 0.144 0.000 0.735 155 N CB -1.694 36.902 38.487 0.181 0.000 0.924 155 N HN 0.569 nan 8.380 nan 0.000 0.540 156 S N -3.261 112.463 115.700 0.041 0.000 3.641 156 S HA -0.125 4.342 4.470 -0.004 0.000 0.346 156 S C 1.396 176.016 174.600 0.034 0.000 1.074 156 S CA 1.662 59.873 58.200 0.019 0.000 1.026 156 S CB -1.747 61.459 63.200 0.010 0.000 0.908 156 S HN 1.768 nan 8.310 nan 0.000 0.479 157 G N -0.334 108.501 108.800 0.059 0.000 2.199 157 G HA2 -0.112 3.845 3.960 -0.004 0.000 0.254 157 G HA3 -0.112 3.845 3.960 -0.004 0.000 0.254 157 G C 0.948 175.886 174.900 0.064 0.000 0.982 157 G CA 0.952 46.087 45.100 0.059 0.000 0.632 157 G HN 1.799 nan 8.290 nan 0.000 0.529 158 A N -0.766 122.098 122.820 0.073 0.000 1.929 158 A HA 0.509 4.827 4.320 -0.004 0.000 0.216 158 A C 1.303 178.932 177.584 0.075 0.000 1.176 158 A CA 1.716 53.791 52.037 0.064 0.000 0.628 158 A CB -0.022 19.014 19.000 0.060 0.000 0.816 158 A HN 1.307 nan 8.150 nan 0.000 0.444 159 L N -0.004 121.289 121.223 0.117 0.000 2.260 159 L HA 0.497 4.834 4.340 -0.004 0.000 0.289 159 L C 0.631 177.539 176.870 0.063 0.000 1.057 159 L CA 0.698 55.598 54.840 0.100 0.000 0.811 159 L CB 1.126 43.283 42.059 0.164 0.000 1.184 159 L HN 0.160 nan 8.230 nan 0.000 0.429 160 T N 0.947 115.504 114.554 0.005 0.000 3.075 160 T HA 0.194 4.542 4.350 -0.004 0.000 0.251 160 T C 0.521 175.178 174.700 -0.073 0.000 0.979 160 T CA 0.158 62.249 62.100 -0.014 0.000 1.033 160 T CB 0.296 69.165 68.868 0.001 0.000 1.104 160 T HN 0.567 nan 8.240 nan 0.000 0.473 161 S N 0.524 116.175 115.700 -0.081 0.000 2.580 161 S HA 0.466 4.933 4.470 -0.004 0.000 0.274 161 S C 1.346 175.830 174.600 -0.194 0.000 1.329 161 S CA 0.274 58.408 58.200 -0.111 0.000 1.036 161 S CB 0.833 63.988 63.200 -0.075 0.000 0.919 161 S HN 0.759 nan 8.310 nan 0.000 0.515 162 G N 0.821 109.474 108.800 -0.245 0.000 2.155 162 G HA2 -0.232 3.726 3.960 -0.004 0.000 0.257 162 G HA3 -0.232 3.726 3.960 -0.004 0.000 0.257 162 G C 0.004 174.555 174.900 -0.581 0.000 0.983 162 G CA 0.188 45.062 45.100 -0.376 0.000 0.676 162 G HN 0.690 nan 8.290 nan 0.000 0.528 163 V N 0.472 120.080 119.914 -0.511 0.000 2.394 163 V HA 0.577 4.695 4.120 -0.004 0.000 0.282 163 V C 0.095 175.944 176.094 -0.409 0.000 1.031 163 V CA -0.570 61.455 62.300 -0.459 0.000 0.881 163 V CB 1.403 33.078 31.823 -0.247 0.000 0.982 163 V HN 0.414 nan 8.190 nan 0.000 0.451 164 H N 1.676 120.620 119.070 -0.211 0.000 2.970 164 H HA 0.377 4.928 4.556 -0.008 0.000 0.315 164 H C -0.455 174.621 175.328 -0.421 0.000 0.992 164 H CA -0.533 55.292 56.048 -0.372 0.000 1.363 164 H CB 1.486 30.947 29.762 -0.502 0.000 1.532 164 H HN 0.577 nan 8.280 nan 0.000 0.514 165 T N 4.543 118.996 114.554 -0.168 0.000 2.738 165 T HA 0.181 4.529 4.350 -0.004 0.000 0.298 165 T C -0.012 174.570 174.700 -0.196 0.000 0.962 165 T CA -0.492 61.562 62.100 -0.077 0.000 0.972 165 T CB -0.095 68.800 68.868 0.045 0.000 0.928 165 T HN 0.210 nan 8.240 nan 0.000 0.474 166 F N 4.122 124.145 119.950 0.121 0.000 2.410 166 F HA 0.346 4.873 4.527 0.000 0.000 0.334 166 F C -1.578 174.274 175.800 0.087 0.000 1.134 166 F CA -2.278 55.776 58.000 0.090 0.000 1.227 166 F CB -0.155 38.898 39.000 0.088 0.000 1.194 166 F HN 0.344 nan 8.300 nan 0.000 0.571 167 P HA 0.166 nan 4.420 nan 0.000 0.268 167 P C -0.882 176.541 177.300 0.205 0.000 1.204 167 P CA -0.262 62.946 63.100 0.181 0.000 0.768 167 P CB 0.424 32.213 31.700 0.148 0.000 0.842 168 A N 3.103 126.036 122.820 0.189 0.000 2.466 168 A HA 0.395 4.713 4.320 -0.004 0.000 0.238 168 A C 0.297 178.002 177.584 0.202 0.000 1.074 168 A CA -0.204 51.964 52.037 0.219 0.000 0.774 168 A CB -0.181 18.962 19.000 0.237 0.000 1.015 168 A HN 0.481 nan 8.150 nan 0.000 0.498 169 V N 0.594 120.616 119.914 0.180 0.000 2.630 169 V HA 0.676 4.794 4.120 -0.004 0.000 0.305 169 V C -0.202 175.965 176.094 0.122 0.000 1.046 169 V CA -1.056 61.327 62.300 0.138 0.000 0.934 169 V CB 1.287 33.151 31.823 0.070 0.000 1.003 169 V HN 0.887 nan 8.190 nan 0.000 0.451 170 L N 4.189 125.441 121.223 0.049 0.000 2.283 170 L HA 0.479 4.816 4.340 -0.004 0.000 0.287 170 L C 0.350 177.126 176.870 -0.157 0.000 1.073 170 L CA 0.498 55.208 54.840 -0.216 0.000 0.822 170 L CB 0.524 42.443 42.059 -0.233 0.000 1.186 170 L HN 0.914 nan 8.230 nan 0.000 0.436 171 Q N 1.898 121.586 119.800 -0.185 0.000 2.316 171 Q HA 0.219 4.557 4.340 -0.004 0.000 0.215 171 Q C 1.234 177.166 176.000 -0.113 0.000 1.020 171 Q CA 0.324 56.060 55.803 -0.112 0.000 0.970 171 Q CB 0.667 29.352 28.738 -0.089 0.000 1.187 171 Q HN 0.802 nan 8.270 nan 0.000 0.546 172 S N -0.977 114.678 115.700 -0.075 0.000 2.515 172 S HA -0.129 4.339 4.470 -0.004 0.000 0.231 172 S C 1.674 176.229 174.600 -0.075 0.000 0.987 172 S CA 0.871 59.031 58.200 -0.066 0.000 0.936 172 S CB -0.279 62.894 63.200 -0.045 0.000 0.766 172 S HN 0.625 nan 8.310 nan 0.000 0.528 173 S N 0.852 116.502 115.700 -0.083 0.000 2.481 173 S HA 0.320 4.787 4.470 -0.004 0.000 0.231 173 S C 1.764 176.288 174.600 -0.126 0.000 0.996 173 S CA 0.604 58.751 58.200 -0.088 0.000 0.942 173 S CB -0.921 62.235 63.200 -0.073 0.000 0.768 173 S HN 1.454 nan 8.310 nan 0.000 0.520 174 G N 0.487 109.191 108.800 -0.160 0.000 2.157 174 G HA2 -0.201 3.756 3.960 -0.004 0.000 0.248 174 G HA3 -0.201 3.756 3.960 -0.004 0.000 0.248 174 G C -0.127 174.620 174.900 -0.255 0.000 0.979 174 G CA 0.290 45.265 45.100 -0.208 0.000 0.650 174 G HN 0.545 nan 8.290 nan 0.000 0.529 175 L N -0.655 120.427 121.223 -0.235 0.000 2.334 175 L HA 0.747 5.084 4.340 -0.004 0.000 0.270 175 L C 0.432 177.064 176.870 -0.398 0.000 1.018 175 L CA -1.623 53.092 54.840 -0.208 0.000 0.811 175 L CB 0.963 42.972 42.059 -0.084 0.000 1.271 175 L HN 0.039 nan 8.230 nan 0.000 0.443 176 Y N -0.073 120.008 120.300 -0.365 0.000 2.354 176 Y HA 0.516 5.065 4.550 -0.003 0.000 0.322 176 Y C 0.474 176.021 175.900 -0.588 0.000 1.253 176 Y CA -0.176 57.574 58.100 -0.585 0.000 1.272 176 Y CB 1.853 39.709 38.460 -1.006 0.000 1.255 176 Y HN 0.470 nan 8.280 nan 0.000 0.500 177 S N 2.596 118.243 115.700 -0.088 0.000 2.543 177 S HA 0.700 5.168 4.470 -0.004 0.000 0.271 177 S C -1.948 172.771 174.600 0.199 0.000 1.148 177 S CA -0.698 57.554 58.200 0.086 0.000 0.914 177 S CB 0.742 63.981 63.200 0.065 0.000 1.096 177 S HN 0.698 nan 8.310 nan 0.000 0.471 178 L N 3.737 125.126 121.223 0.277 0.000 2.445 178 L HA 0.872 5.209 4.340 -0.004 0.000 0.262 178 L C -0.728 176.289 176.870 0.244 0.000 0.974 178 L CA -0.299 54.704 54.840 0.273 0.000 0.822 178 L CB 2.116 44.365 42.059 0.317 0.000 1.339 178 L HN 0.782 nan 8.230 nan 0.000 0.409 179 S N 2.180 118.047 115.700 0.279 0.000 2.568 179 S HA 0.803 5.270 4.470 -0.004 0.000 0.302 179 S C -0.771 174.095 174.600 0.444 0.000 1.082 179 S CA -0.534 57.852 58.200 0.310 0.000 1.009 179 S CB 1.896 65.234 63.200 0.230 0.000 1.069 179 S HN 0.723 nan 8.310 nan 0.000 0.500 180 S N 1.011 116.958 115.700 0.413 0.000 2.619 180 S HA 0.669 5.137 4.470 -0.004 0.000 0.280 180 S C -0.916 173.996 174.600 0.519 0.000 1.150 180 S CA -0.428 58.041 58.200 0.448 0.000 0.978 180 S CB 0.747 64.206 63.200 0.432 0.000 1.041 180 S HN 1.638 nan 8.310 nan 0.000 0.485 181 V N 2.436 122.533 119.914 0.306 0.000 2.914 181 V HA 0.990 5.107 4.120 -0.004 0.000 0.314 181 V C -0.662 175.207 176.094 -0.375 0.000 1.084 181 V CA -0.790 61.544 62.300 0.058 0.000 0.963 181 V CB 1.496 33.422 31.823 0.172 0.000 1.025 181 V HN 0.714 nan 8.190 nan 0.000 0.432 182 V N 0.380 119.911 119.914 -0.638 0.000 2.914 182 V HA 0.872 4.989 4.120 -0.004 0.000 0.314 182 V C 0.172 175.992 176.094 -0.457 0.000 1.084 182 V CA -0.096 61.775 62.300 -0.715 0.000 0.963 182 V CB 1.679 32.871 31.823 -1.051 0.000 1.025 182 V HN 1.224 nan 8.190 nan 0.000 0.432 183 T N 0.348 114.676 114.554 -0.377 0.000 2.770 183 T HA 0.811 5.158 4.350 -0.004 0.000 0.283 183 T C -0.533 174.014 174.700 -0.255 0.000 0.988 183 T CA -0.575 61.370 62.100 -0.258 0.000 0.957 183 T CB 1.144 69.910 68.868 -0.170 0.000 0.930 183 T HN 1.447 nan 8.240 nan 0.000 0.443 184 V N 0.130 119.905 119.914 -0.232 0.000 2.876 184 V HA 0.756 4.873 4.120 -0.004 0.000 0.312 184 V C -3.078 172.965 176.094 -0.084 0.000 1.085 184 V CA -3.233 58.960 62.300 -0.178 0.000 0.945 184 V CB 1.465 33.115 31.823 -0.287 0.000 1.017 184 V HN 0.624 nan 8.190 nan 0.000 0.428 185 P HA 0.108 nan 4.420 nan 0.000 0.263 185 P C 1.133 178.439 177.300 0.011 0.000 1.195 185 P CA 0.645 63.741 63.100 -0.007 0.000 0.762 185 P CB 0.892 32.597 31.700 0.008 0.000 0.799 186 S N 1.713 117.416 115.700 0.005 0.000 2.419 186 S HA -0.117 4.350 4.470 -0.004 0.000 0.233 186 S C 1.098 175.717 174.600 0.031 0.000 1.016 186 S CA 0.842 59.052 58.200 0.016 0.000 0.974 186 S CB -0.923 62.282 63.200 0.008 0.000 0.786 186 S HN 0.602 nan 8.310 nan 0.000 0.492 192 Q N 1.676 121.395 119.800 -0.135 0.000 2.311 192 Q HA 0.589 4.926 4.340 -0.004 0.000 0.272 192 Q C 0.190 175.867 176.000 -0.538 0.000 1.012 192 Q CA 0.509 56.114 55.803 -0.330 0.000 0.891 192 Q CB -0.094 nan 28.738 nan 0.000 1.201 192 Q HN 0.319 nan 8.270 nan 0.000 0.391 193 T N 1.706 115.988 114.554 -0.453 0.000 2.904 193 T HA 0.583 4.931 4.350 -0.004 0.000 0.290 193 T C -1.146 173.230 174.700 -0.539 0.000 1.018 193 T CA 0.250 62.145 62.100 -0.342 0.000 1.075 193 T CB 0.068 68.854 68.868 -0.136 0.000 0.986 193 T HN 0.514 nan 8.240 nan 0.000 0.523 194 Y N 2.606 122.974 120.300 0.113 0.000 2.322 194 Y HA 0.512 5.060 4.550 -0.005 0.000 0.324 194 Y C -0.109 175.915 175.900 0.207 0.000 1.027 194 Y CA -1.005 57.217 58.100 0.204 0.000 1.179 194 Y CB 0.989 39.590 38.460 0.234 0.000 1.136 194 Y HN 0.388 nan 8.280 nan 0.000 0.449 195 I N 3.608 124.360 120.570 0.303 0.000 2.436 195 I HA 0.405 4.573 4.170 -0.004 0.000 0.289 195 I C -0.190 175.834 176.117 -0.154 0.000 1.010 195 I CA -0.982 60.360 61.300 0.070 0.000 1.098 195 I CB 1.512 39.522 38.000 0.017 0.000 1.266 195 I HN 0.668 nan 8.210 nan 0.000 0.434 196 c N 3.651 121.920 118.600 -0.552 0.000 2.401 196 c HA 0.595 5.162 4.570 -0.004 0.000 0.365 196 c C -0.178 173.615 174.090 -0.495 0.000 1.250 196 c CA -0.616 55.106 56.329 -1.013 0.000 2.131 196 c CB -0.106 41.515 42.510 -1.481 0.000 2.445 196 c HN 0.799 nan 8.230 nan 0.000 0.550 197 N N 1.804 120.257 118.700 -0.411 0.000 2.446 197 N HA 0.576 5.314 4.740 -0.004 0.000 0.265 197 N C -1.181 174.199 175.510 -0.218 0.000 0.975 197 N CA -0.465 52.443 53.050 -0.237 0.000 0.928 197 N CB 1.857 40.253 38.487 -0.152 0.000 1.160 197 N HN 0.643 nan 8.380 nan 0.000 0.495 198 V N 2.166 121.969 119.914 -0.184 0.000 2.350 198 V HA 0.336 4.454 4.120 -0.004 0.000 0.285 198 V C -0.224 175.794 176.094 -0.125 0.000 1.014 198 V CA -0.880 61.319 62.300 -0.167 0.000 0.831 198 V CB 1.000 32.713 31.823 -0.183 0.000 1.000 198 V HN 0.716 nan 8.190 nan 0.000 0.433 199 N N 3.455 122.090 118.700 -0.107 0.000 2.419 199 N HA 0.302 5.040 4.740 -0.004 0.000 0.277 199 N C -0.974 174.507 175.510 -0.048 0.000 1.006 199 N CA -0.445 52.562 53.050 -0.072 0.000 0.923 199 N CB 0.817 39.265 38.487 -0.065 0.000 1.140 199 N HN 0.858 nan 8.380 nan 0.000 0.488 200 H N 4.269 123.245 119.070 -0.156 0.000 2.866 200 H HA 0.099 4.652 4.556 -0.005 0.000 0.287 200 H C 0.347 175.615 175.328 -0.100 0.000 1.106 200 H CA -0.535 55.413 56.048 -0.167 0.000 1.396 200 H CB 1.051 30.699 29.762 -0.189 0.000 1.469 200 H HN 0.569 nan 8.280 nan 0.000 0.500 201 K N 3.814 124.059 120.400 -0.259 0.000 2.057 201 K HA -0.024 4.293 4.320 -0.004 0.000 0.206 201 K C -1.054 175.368 176.600 -0.296 0.000 1.050 201 K CA 0.735 56.889 56.287 -0.223 0.000 0.935 201 K CB -0.651 31.760 32.500 -0.148 0.000 0.715 201 K HN 0.491 nan 8.250 nan 0.000 0.439 202 P HA -0.120 nan 4.420 nan 0.000 0.217 202 P C 1.175 178.325 177.300 -0.250 0.000 1.148 202 P CA 1.603 64.494 63.100 -0.348 0.000 0.828 202 P CB -0.002 31.455 31.700 -0.404 0.000 0.783 203 S N -3.238 112.274 115.700 -0.313 0.000 2.517 203 S HA 0.118 4.586 4.470 -0.004 0.000 0.214 203 S C 0.840 175.421 174.600 -0.031 0.000 0.991 203 S CA 0.224 58.396 58.200 -0.046 0.000 0.906 203 S CB -0.887 62.410 63.200 0.163 0.000 0.789 203 S HN -0.011 nan 8.310 nan 0.000 0.513 204 N N 0.701 119.353 118.700 -0.079 0.000 2.780 204 N HA -0.125 4.613 4.740 -0.004 0.000 0.248 204 N C -1.240 174.259 175.510 -0.018 0.000 1.102 204 N CA 1.119 54.140 53.050 -0.048 0.000 0.697 204 N CB -1.749 36.718 38.487 -0.034 0.000 1.028 204 N HN 0.525 nan 8.380 nan 0.000 0.554 205 T N 0.820 115.375 114.554 0.001 0.000 2.779 205 T HA 0.378 4.726 4.350 -0.004 0.000 0.280 205 T C -0.099 174.597 174.700 -0.008 0.000 0.987 205 T CA -0.488 61.620 62.100 0.013 0.000 0.966 205 T CB 1.854 70.754 68.868 0.053 0.000 0.933 205 T HN 0.030 nan 8.240 nan 0.000 0.442 206 K N 2.799 123.183 120.400 -0.026 0.000 2.413 206 K HA 0.664 4.982 4.320 -0.004 0.000 0.257 206 K C -1.399 175.169 176.600 -0.053 0.000 0.946 206 K CA -0.613 55.647 56.287 -0.044 0.000 0.823 206 K CB 1.924 34.399 32.500 -0.043 0.000 1.109 206 K HN 0.325 nan 8.250 nan 0.000 0.427 207 V N 3.036 122.905 119.914 -0.075 0.000 2.656 207 V HA 0.299 4.416 4.120 -0.004 0.000 0.307 207 V C -1.406 174.625 176.094 -0.106 0.000 1.051 207 V CA -0.881 61.368 62.300 -0.085 0.000 0.893 207 V CB 2.244 34.008 31.823 -0.097 0.000 0.999 207 V HN 0.741 nan 8.190 nan 0.000 0.426 208 D N 3.388 123.732 120.400 -0.094 0.000 2.505 208 D HA 0.529 5.166 4.640 -0.004 0.000 0.250 208 D C -0.775 175.470 176.300 -0.091 0.000 1.164 208 D CA -0.574 53.361 54.000 -0.108 0.000 0.870 208 D CB 1.706 42.455 40.800 -0.084 0.000 1.160 208 D HN 0.199 nan 8.370 nan 0.000 0.549 209 K N 1.553 121.884 120.400 -0.114 0.000 2.265 209 K HA 0.385 4.702 4.320 -0.004 0.000 0.267 209 K C -0.431 176.149 176.600 -0.034 0.000 0.994 209 K CA -0.704 55.542 56.287 -0.069 0.000 0.860 209 K CB 1.016 33.472 32.500 -0.072 0.000 1.099 209 K HN 0.252 nan 8.250 nan 0.000 0.448 210 R N 2.291 122.796 120.500 0.009 0.000 2.643 210 R HA 0.314 4.652 4.340 -0.004 0.000 0.270 210 R C -0.566 175.789 176.300 0.092 0.000 1.061 210 R CA -0.196 55.938 56.100 0.055 0.000 1.107 210 R CB 0.547 30.874 30.300 0.044 0.000 0.999 210 R HN 0.388 nan 8.270 nan 0.000 0.460 211 V N 0.000 120.006 119.914 0.153 0.000 2.409 211 V HA 0.000 4.118 4.120 -0.004 0.000 0.244 211 V CA 0.000 62.407 62.300 0.177 0.000 1.235 211 V CB 0.000 31.980 31.823 0.261 0.000 1.184 211 V HN 0.000 nan 8.190 nan 0.000 0.556