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 1g6r_1_C DATA FIRST_RESID 1 DATA SEQUENCE QSVTQPDARV TVSEGASLQL RCKYSYSATP YLFWYVQYPR QGLQLLLKYY DATA SEQUENCE SGDPVVQGVN GFEAEFSKSN SSFHLRKASV HWSDSAVYFC AVSXXXXXGF DATA SEQUENCE ASALTFGSGT KVIVLPYIQN PEPAVYALKX XDPRSQDSTL CLFTDFDSQI DATA SEQUENCE NVPKTMESGT FITDATVLDM KAMDSKSNGA IAWSNQTSFT CQDIFKETXX DATA SEQUENCE XXNATYPSSD VPC VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.929 176.000 -0.118 0.000 1.003 1 Q CA 0.000 55.596 55.803 -0.345 0.000 1.022 1 Q CB 0.000 28.413 28.738 -0.541 0.000 1.108 2 S N -0.464 115.215 115.700 -0.034 0.000 2.568 2 S HA 0.871 5.341 4.470 -0.000 0.000 0.293 2 S C -0.962 173.674 174.600 0.060 0.000 1.089 2 S CA -0.842 57.381 58.200 0.038 0.000 0.945 2 S CB 2.696 65.953 63.200 0.095 0.000 1.077 2 S HN 0.350 nan 8.310 nan 0.000 0.485 3 V N 1.475 121.425 119.914 0.060 0.000 2.668 3 V HA 0.711 4.831 4.120 -0.000 0.000 0.304 3 V C -1.360 174.784 176.094 0.083 0.000 1.071 3 V CA -0.044 62.301 62.300 0.075 0.000 0.894 3 V CB 2.091 33.920 31.823 0.011 0.000 1.008 3 V HN 1.120 nan 8.190 nan 0.000 0.425 4 T N 6.802 121.414 114.554 0.096 0.000 2.991 4 T HA 0.383 4.733 4.350 -0.000 0.000 0.347 4 T C -0.557 174.194 174.700 0.085 0.000 1.122 4 T CA -0.257 61.894 62.100 0.084 0.000 1.062 4 T CB 0.785 69.696 68.868 0.073 0.000 1.043 4 T HN 0.763 nan 8.240 nan 0.000 0.491 5 Q N 3.402 123.259 119.800 0.095 0.000 2.503 5 Q HA 0.176 4.516 4.340 -0.000 0.000 0.227 5 Q C -1.707 174.337 176.000 0.072 0.000 1.109 5 Q CA -2.068 53.797 55.803 0.103 0.000 0.922 5 Q CB 1.062 29.891 28.738 0.151 0.000 1.249 5 Q HN 0.344 nan 8.270 nan 0.000 0.530 6 P HA -0.200 nan 4.420 nan 0.000 0.219 6 P C -0.467 176.847 177.300 0.023 0.000 1.145 6 P CA 1.482 64.597 63.100 0.024 0.000 0.813 6 P CB 0.314 32.014 31.700 0.001 0.000 0.771 7 D N -1.972 118.442 120.400 0.025 0.000 2.696 7 D HA 0.313 4.953 4.640 -0.000 0.000 0.251 7 D C 0.282 176.604 176.300 0.037 0.000 1.188 7 D CA -0.467 53.546 54.000 0.021 0.000 0.876 7 D CB 1.956 42.756 40.800 -0.001 0.000 1.334 7 D HN -0.135 nan 8.370 nan 0.000 0.540 8 A N 2.896 125.740 122.820 0.040 0.000 2.208 8 A HA 0.040 4.360 4.320 -0.000 0.000 0.209 8 A C 0.959 178.564 177.584 0.034 0.000 1.161 8 A CA 0.583 52.649 52.037 0.048 0.000 0.782 8 A CB 0.140 19.172 19.000 0.053 0.000 0.816 8 A HN 0.451 nan 8.150 nan 0.000 0.477 9 R N -0.926 119.588 120.500 0.024 0.000 2.560 9 R HA 0.496 4.836 4.340 -0.000 0.000 0.267 9 R C -2.231 174.072 176.300 0.005 0.000 1.150 9 R CA -0.258 55.852 56.100 0.017 0.000 0.997 9 R CB 1.543 31.855 30.300 0.020 0.000 1.250 9 R HN 0.007 nan 8.270 nan 0.000 0.433 10 V N 2.135 122.047 119.914 -0.003 0.000 2.864 10 V HA 0.693 4.813 4.120 -0.000 0.000 0.314 10 V C -0.524 175.560 176.094 -0.016 0.000 1.073 10 V CA -0.708 61.580 62.300 -0.019 0.000 0.956 10 V CB 2.269 34.064 31.823 -0.045 0.000 1.023 10 V HN 0.919 nan 8.190 nan 0.000 0.435 11 T N 0.156 114.698 114.554 -0.021 0.000 3.011 11 T HA 0.728 5.078 4.350 -0.000 0.000 0.303 11 T C -1.212 173.471 174.700 -0.028 0.000 0.997 11 T CA -0.665 61.425 62.100 -0.017 0.000 1.007 11 T CB 1.437 70.302 68.868 -0.004 0.000 1.017 11 T HN 0.772 nan 8.240 nan 0.000 0.443 12 V N 2.208 122.100 119.914 -0.037 0.000 2.925 12 V HA 0.696 4.816 4.120 -0.000 0.000 0.311 12 V C -0.060 176.001 176.094 -0.055 0.000 1.104 12 V CA -0.539 61.730 62.300 -0.052 0.000 0.954 12 V CB 2.419 34.195 31.823 -0.077 0.000 1.022 12 V HN 1.162 nan 8.190 nan 0.000 0.427 13 S N 3.804 119.468 115.700 -0.059 0.000 2.568 13 S HA 0.125 4.595 4.470 -0.000 0.000 0.282 13 S C 0.083 174.611 174.600 -0.119 0.000 1.338 13 S CA 0.134 58.294 58.200 -0.067 0.000 1.045 13 S CB 0.436 63.598 63.200 -0.063 0.000 0.873 13 S HN 0.897 nan 8.310 nan 0.000 0.516 14 E N 0.621 120.748 120.200 -0.122 0.000 2.437 14 E HA 0.253 4.603 4.350 -0.000 0.000 0.263 14 E C 1.301 177.721 176.600 -0.300 0.000 1.030 14 E CA 0.713 57.002 56.400 -0.185 0.000 0.934 14 E CB 0.007 29.663 29.700 -0.073 0.000 0.943 14 E HN 0.832 nan 8.360 nan 0.000 0.444 15 G N 2.079 110.529 108.800 -0.584 0.000 2.299 15 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.237 15 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.237 15 G C 0.285 175.011 174.900 -0.289 0.000 1.027 15 G CA 0.250 45.094 45.100 -0.426 0.000 0.619 15 G HN 0.911 nan 8.290 nan 0.000 0.513 16 A N 0.278 122.950 122.820 -0.247 0.000 2.247 16 A HA 0.836 5.156 4.320 -0.000 0.000 0.313 16 A C 1.009 178.490 177.584 -0.173 0.000 1.109 16 A CA 0.960 52.897 52.037 -0.167 0.000 0.890 16 A CB 0.485 19.412 19.000 -0.122 0.000 1.239 16 A HN 1.931 nan 8.150 nan 0.000 0.506 17 S N -0.437 115.185 115.700 -0.131 0.000 2.549 17 S HA 0.373 4.843 4.470 -0.000 0.000 0.283 17 S C -0.292 174.228 174.600 -0.133 0.000 1.320 17 S CA -0.286 57.837 58.200 -0.127 0.000 1.058 17 S CB 0.225 63.366 63.200 -0.098 0.000 0.882 17 S HN 1.039 nan 8.310 nan 0.000 0.498 18 L N 1.726 122.859 121.223 -0.150 0.000 2.334 18 L HA 0.690 5.030 4.340 -0.000 0.000 0.275 18 L C -0.435 176.336 176.870 -0.165 0.000 1.036 18 L CA -0.342 54.401 54.840 -0.162 0.000 0.807 18 L CB 1.717 43.665 42.059 -0.184 0.000 1.231 18 L HN 0.933 nan 8.230 nan 0.000 0.438 19 Q N 4.264 123.962 119.800 -0.170 0.000 3.021 19 Q HA 0.433 4.773 4.340 -0.000 0.000 0.234 19 Q C -2.104 173.774 176.000 -0.203 0.000 0.930 19 Q CA 0.028 55.735 55.803 -0.159 0.000 0.714 19 Q CB 0.589 29.268 28.738 -0.098 0.000 1.325 19 Q HN 0.719 nan 8.270 nan 0.000 0.473 20 L N 4.923 125.963 121.223 -0.304 0.000 2.288 20 L HA 0.495 4.835 4.340 -0.000 0.000 0.283 20 L C 0.193 176.883 176.870 -0.301 0.000 1.072 20 L CA -0.617 54.026 54.840 -0.328 0.000 0.862 20 L CB 0.283 42.014 42.059 -0.547 0.000 1.245 20 L HN 0.504 nan 8.230 nan 0.000 0.432 21 R N 1.856 122.164 120.500 -0.320 0.000 2.340 21 R HA 0.478 4.818 4.340 -0.000 0.000 0.300 21 R C -0.403 175.725 176.300 -0.287 0.000 1.069 21 R CA -0.505 55.151 56.100 -0.740 0.000 0.984 21 R CB 1.235 31.071 30.300 -0.772 0.000 1.003 21 R HN 0.488 nan 8.270 nan 0.000 0.459 22 C N 2.298 121.515 119.300 -0.137 0.000 2.871 22 C HA 0.760 5.220 4.460 -0.000 0.000 0.351 22 C C -1.261 173.869 174.990 0.233 0.000 1.338 22 C CA -0.475 58.675 59.018 0.220 0.000 1.686 22 C CB 1.668 29.648 27.740 0.399 0.000 2.135 22 C HN 0.943 nan 8.230 nan 0.000 0.476 23 K N 0.751 121.262 120.400 0.184 0.000 2.579 23 K HA 0.507 4.827 4.320 -0.000 0.000 0.284 23 K C -1.867 174.825 176.600 0.154 0.000 0.990 23 K CA -0.198 56.154 56.287 0.109 0.000 0.880 23 K CB 1.894 34.434 32.500 0.068 0.000 1.488 23 K HN 0.929 nan 8.250 nan 0.000 0.425 24 Y N -2.742 117.594 120.300 0.061 0.000 2.677 24 Y HA 0.661 5.211 4.550 -0.000 0.000 0.334 24 Y C -1.433 174.497 175.900 0.050 0.000 1.196 24 Y CA -1.024 57.099 58.100 0.038 0.000 1.059 24 Y CB 1.468 39.937 38.460 0.016 0.000 1.315 24 Y HN 0.347 nan 8.280 nan 0.000 0.455 25 S N 2.246 118.218 115.700 0.455 0.000 2.672 25 S HA 0.739 5.209 4.470 -0.000 0.000 0.291 25 S C -2.429 172.403 174.600 0.386 0.000 1.145 25 S CA -0.378 58.030 58.200 0.347 0.000 1.013 25 S CB 0.551 63.859 63.200 0.180 0.000 1.017 25 S HN 0.927 nan 8.310 nan 0.000 0.487 26 Y N 2.721 123.141 120.300 0.199 0.000 2.337 26 Y HA 0.217 4.767 4.550 -0.000 0.000 0.318 26 Y C 0.355 176.329 175.900 0.122 0.000 1.258 26 Y CA -0.595 57.539 58.100 0.056 0.000 1.132 26 Y CB 0.982 39.367 38.460 -0.125 0.000 1.307 26 Y HN 0.592 nan 8.280 nan 0.000 0.428 27 S N 2.755 118.456 115.700 0.001 0.000 2.851 27 S HA 0.624 5.094 4.470 -0.000 0.000 0.227 27 S C 0.414 175.041 174.600 0.046 0.000 0.958 27 S CA 0.449 58.671 58.200 0.037 0.000 0.990 27 S CB -0.198 62.994 63.200 -0.013 0.000 0.790 27 S HN 0.847 nan 8.310 nan 0.000 0.509 28 A N 1.296 124.199 122.820 0.138 0.000 2.533 28 A HA 0.752 5.072 4.320 -0.000 0.000 0.293 28 A C -0.201 177.642 177.584 0.431 0.000 1.228 28 A CA -0.562 51.607 52.037 0.220 0.000 0.689 28 A CB 0.262 19.311 19.000 0.082 0.000 1.303 28 A HN 0.413 nan 8.150 nan 0.000 0.444 29 T N 1.041 115.776 114.554 0.302 0.000 3.005 29 T HA 0.610 4.960 4.350 -0.000 0.000 0.323 29 T C -2.374 172.340 174.700 0.023 0.000 1.131 29 T CA -1.335 60.898 62.100 0.222 0.000 0.977 29 T CB 0.144 69.104 68.868 0.153 0.000 1.055 29 T HN 0.469 nan 8.240 nan 0.000 0.562 30 P HA 0.259 nan 4.420 nan 0.000 0.284 30 P C -0.757 176.376 177.300 -0.279 0.000 1.253 30 P CA -0.716 62.004 63.100 -0.633 0.000 0.800 30 P CB 0.668 31.585 31.700 -1.305 0.000 0.961 31 Y N 1.507 121.661 120.300 -0.244 0.000 2.620 31 Y HA 0.152 4.702 4.550 -0.000 0.000 0.330 31 Y C 0.987 176.867 175.900 -0.034 0.000 1.186 31 Y CA -0.230 57.797 58.100 -0.122 0.000 1.467 31 Y CB -0.500 38.001 38.460 0.068 0.000 1.262 31 Y HN 0.141 nan 8.280 nan 0.000 0.550 32 L N 4.154 125.370 121.223 -0.013 0.000 2.334 32 L HA 0.655 4.995 4.340 -0.000 0.000 0.273 32 L C -0.849 175.999 176.870 -0.037 0.000 1.013 32 L CA -0.719 54.153 54.840 0.053 0.000 0.816 32 L CB 1.373 43.450 42.059 0.031 0.000 1.278 32 L HN 0.361 nan 8.230 nan 0.000 0.431 33 F N -0.530 119.524 119.950 0.173 0.000 2.664 33 F HA 0.532 5.059 4.527 -0.000 0.000 0.317 33 F C -1.173 174.537 175.800 -0.150 0.000 1.108 33 F CA -0.897 57.228 58.000 0.209 0.000 0.957 33 F CB 1.747 40.864 39.000 0.195 0.000 1.365 33 F HN 0.279 nan 8.300 nan 0.000 0.475 34 W N 1.121 122.691 121.300 0.450 0.000 2.756 34 W HA 0.585 5.245 4.660 -0.000 0.000 0.333 34 W C -1.707 174.922 176.519 0.183 0.000 1.025 34 W CA -0.530 56.976 57.345 0.268 0.000 1.246 34 W CB 1.391 30.884 29.460 0.055 0.000 1.358 34 W HN 0.242 nan 8.180 nan 0.000 0.444 35 Y N 2.456 123.011 120.300 0.426 0.000 2.429 35 Y HA 0.555 5.105 4.550 -0.000 0.000 0.342 35 Y C 0.223 176.193 175.900 0.117 0.000 1.004 35 Y CA -1.346 56.924 58.100 0.283 0.000 1.075 35 Y CB 1.930 40.609 38.460 0.366 0.000 1.214 35 Y HN 0.170 nan 8.280 nan 0.000 0.455 36 V N 1.347 121.215 119.914 -0.076 0.000 2.370 36 V HA 0.562 4.682 4.120 -0.000 0.000 0.283 36 V C -0.742 175.149 176.094 -0.338 0.000 1.023 36 V CA -0.898 61.103 62.300 -0.499 0.000 0.857 36 V CB 1.356 32.676 31.823 -0.838 0.000 0.985 36 V HN 0.730 nan 8.190 nan 0.000 0.443 37 Q N 4.526 124.184 119.800 -0.237 0.000 2.331 37 Q HA 0.459 4.799 4.340 -0.000 0.000 0.257 37 Q C -1.271 174.760 176.000 0.052 0.000 0.957 37 Q CA -0.178 55.601 55.803 -0.039 0.000 0.923 37 Q CB 0.847 29.655 28.738 0.117 0.000 1.212 37 Q HN 0.835 nan 8.270 nan 0.000 0.443 38 Y N 4.156 124.411 120.300 -0.075 0.000 2.480 38 Y HA 0.242 4.792 4.550 -0.000 0.000 0.323 38 Y C -1.231 174.638 175.900 -0.051 0.000 1.267 38 Y CA -2.721 55.329 58.100 -0.084 0.000 1.336 38 Y CB 0.742 39.158 38.460 -0.075 0.000 1.361 38 Y HN 0.640 nan 8.280 nan 0.000 0.518 39 P HA -0.286 nan 4.420 nan 0.000 0.211 39 P C 0.964 178.294 177.300 0.051 0.000 0.906 39 P CA 1.930 65.047 63.100 0.028 0.000 1.017 39 P CB 0.048 31.734 31.700 -0.024 0.000 0.717 40 R N -0.815 119.715 120.500 0.050 0.000 2.334 40 R HA 0.036 4.376 4.340 -0.000 0.000 0.220 40 R C 0.295 176.630 176.300 0.057 0.000 0.917 40 R CA 0.037 56.164 56.100 0.046 0.000 1.073 40 R CB -0.008 30.313 30.300 0.035 0.000 1.056 40 R HN 0.262 nan 8.270 nan 0.000 0.506 41 Q N -0.245 119.609 119.800 0.089 0.000 2.396 41 Q HA 0.257 4.597 4.340 -0.000 0.000 0.221 41 Q C 0.198 176.228 176.000 0.049 0.000 1.025 41 Q CA 0.120 55.974 55.803 0.084 0.000 0.946 41 Q CB 0.960 29.786 28.738 0.146 0.000 1.224 41 Q HN 0.295 nan 8.270 nan 0.000 0.539 42 G N -0.174 108.643 108.800 0.028 0.000 2.488 42 G HA2 0.485 4.445 3.960 -0.000 0.000 0.318 42 G HA3 0.485 4.445 3.960 -0.000 0.000 0.318 42 G C -0.864 174.054 174.900 0.030 0.000 1.188 42 G CA -0.707 44.405 45.100 0.019 0.000 0.944 42 G HN 0.319 nan 8.290 nan 0.000 0.495 43 L N 1.233 122.497 121.223 0.069 0.000 2.477 43 L HA 0.147 4.487 4.340 -0.000 0.000 0.272 43 L C 0.799 177.874 176.870 0.341 0.000 1.157 43 L CA 0.418 55.385 54.840 0.211 0.000 0.889 43 L CB 0.505 42.681 42.059 0.194 0.000 1.158 43 L HN 0.310 nan 8.230 nan 0.000 0.473 44 Q N 2.234 122.116 119.800 0.138 0.000 2.230 44 Q HA 0.333 4.673 4.340 -0.000 0.000 0.253 44 Q C -0.664 175.131 176.000 -0.342 0.000 0.919 44 Q CA -1.083 54.696 55.803 -0.041 0.000 0.908 44 Q CB 2.192 30.777 28.738 -0.256 0.000 1.245 44 Q HN 0.436 nan 8.270 nan 0.000 0.437 45 L N 3.702 124.601 121.223 -0.540 0.000 2.410 45 L HA 0.079 4.419 4.340 -0.000 0.000 0.273 45 L C 0.134 176.742 176.870 -0.437 0.000 1.144 45 L CA 0.761 55.011 54.840 -0.984 0.000 0.863 45 L CB 0.075 41.866 42.059 -0.447 0.000 1.140 45 L HN 0.737 nan 8.230 nan 0.000 0.463 46 L N 4.277 125.292 121.223 -0.346 0.000 2.379 46 L HA 0.251 4.591 4.340 -0.000 0.000 0.190 46 L C 0.422 177.310 176.870 0.030 0.000 1.111 46 L CA 0.215 54.991 54.840 -0.107 0.000 0.820 46 L CB 0.002 42.018 42.059 -0.071 0.000 1.046 46 L HN 0.509 nan 8.230 nan 0.000 0.485 47 L N -0.816 120.499 121.223 0.153 0.000 2.216 47 L HA 0.448 4.788 4.340 -0.000 0.000 0.260 47 L C -1.050 175.908 176.870 0.147 0.000 1.036 47 L CA -0.698 54.270 54.840 0.212 0.000 0.914 47 L CB 1.745 44.041 42.059 0.394 0.000 1.501 47 L HN 0.069 nan 8.230 nan 0.000 0.485 48 K N 0.177 120.562 120.400 -0.025 0.000 2.536 48 K HA 0.184 4.505 4.320 -0.000 0.000 0.335 48 K C -1.964 174.356 176.600 -0.466 0.000 1.390 48 K CA -0.677 55.273 56.287 -0.563 0.000 1.083 48 K CB 0.076 32.355 32.500 -0.368 0.000 1.416 48 K HN 0.345 nan 8.250 nan 0.000 0.509 49 Y N 2.938 122.906 120.300 -0.553 0.000 2.308 49 Y HA 0.306 4.856 4.550 -0.000 0.000 0.329 49 Y C -0.243 175.495 175.900 -0.269 0.000 1.111 49 Y CA -0.163 57.654 58.100 -0.471 0.000 1.179 49 Y CB 0.664 38.675 38.460 -0.749 0.000 1.201 49 Y HN 0.625 nan 8.280 nan 0.000 0.483 50 Y N 2.381 121.990 120.300 -1.152 0.000 2.569 50 Y HA 0.183 4.733 4.550 -0.000 0.000 0.278 50 Y C 1.246 176.355 175.900 -1.318 0.000 1.130 50 Y CA 0.210 57.656 58.100 -1.089 0.000 1.280 50 Y CB 0.836 38.821 38.460 -0.791 0.000 1.379 50 Y HN 0.590 nan 8.280 nan 0.000 0.508 51 S N -1.894 113.122 115.700 -1.140 0.000 2.806 51 S HA 0.488 4.958 4.470 -0.000 0.000 0.294 51 S C -0.067 174.371 174.600 -0.271 0.000 1.239 51 S CA 0.115 57.843 58.200 -0.786 0.000 1.052 51 S CB 0.716 63.699 63.200 -0.362 0.000 1.332 51 S HN 0.789 nan 8.310 nan 0.000 0.516 52 G N 1.788 110.543 108.800 -0.076 0.000 2.556 52 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.283 52 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.283 52 G C -0.315 174.656 174.900 0.118 0.000 1.177 52 G CA 0.777 45.887 45.100 0.017 0.000 0.978 52 G HN 1.237 nan 8.290 nan 0.000 0.554 53 D N 2.641 123.107 120.400 0.110 0.000 2.356 53 D HA 0.421 5.061 4.640 -0.000 0.000 0.272 53 D C -0.792 175.573 176.300 0.108 0.000 1.337 53 D CA -0.893 53.168 54.000 0.101 0.000 0.970 53 D CB 0.767 41.606 40.800 0.065 0.000 1.092 53 D HN 0.110 nan 8.370 nan 0.000 0.516 54 P HA -0.090 nan 4.420 nan 0.000 0.231 54 P C -0.468 176.811 177.300 -0.036 0.000 1.154 54 P CA 0.706 63.752 63.100 -0.089 0.000 0.762 54 P CB 0.002 31.741 31.700 0.064 0.000 0.790 55 V N -3.039 116.892 119.914 0.029 0.000 2.325 55 V HA 0.382 4.502 4.120 -0.000 0.000 0.280 55 V C 0.035 176.186 176.094 0.096 0.000 1.016 55 V CA -1.578 60.761 62.300 0.066 0.000 0.818 55 V CB 0.887 32.735 31.823 0.041 0.000 1.019 55 V HN -0.148 nan 8.190 nan 0.000 0.434 56 V N 2.154 122.170 119.914 0.172 0.000 2.614 56 V HA 0.520 4.640 4.120 -0.000 0.000 0.291 56 V C 0.275 176.434 176.094 0.109 0.000 1.049 56 V CA -0.051 62.357 62.300 0.181 0.000 1.038 56 V CB 1.244 33.276 31.823 0.348 0.000 0.980 56 V HN 0.942 nan 8.190 nan 0.000 0.481 57 Q N 4.103 123.949 119.800 0.076 0.000 2.810 57 Q HA 0.503 4.843 4.340 -0.000 0.000 0.236 57 Q C 0.331 176.367 176.000 0.060 0.000 1.278 57 Q CA 0.413 56.247 55.803 0.051 0.000 1.065 57 Q CB 0.172 28.928 28.738 0.031 0.000 1.364 57 Q HN 1.164 nan 8.270 nan 0.000 0.570 58 G N 0.971 109.822 108.800 0.084 0.000 2.467 58 G HA2 0.392 4.352 3.960 -0.000 0.000 0.257 58 G HA3 0.392 4.352 3.960 -0.000 0.000 0.257 58 G C -0.172 174.807 174.900 0.132 0.000 1.227 58 G CA -0.219 44.949 45.100 0.112 0.000 0.835 58 G HN 0.548 nan 8.290 nan 0.000 0.556 59 V N 0.576 120.570 119.914 0.133 0.000 2.901 59 V HA 0.199 4.319 4.120 -0.000 0.000 0.307 59 V C 0.317 176.551 176.094 0.232 0.000 1.084 59 V CA -0.752 61.630 62.300 0.137 0.000 1.184 59 V CB 0.166 32.056 31.823 0.112 0.000 0.941 59 V HN 0.853 nan 8.190 nan 0.000 0.493 60 N N 2.264 121.038 118.700 0.123 0.000 2.663 60 N HA -0.098 4.642 4.740 -0.000 0.000 0.263 60 N C 0.875 176.229 175.510 -0.261 0.000 1.109 60 N CA 1.368 54.442 53.050 0.039 0.000 0.701 60 N CB -1.593 37.033 38.487 0.231 0.000 0.879 60 N HN 2.048 nan 8.380 nan 0.000 0.550 61 G N -0.458 108.219 108.800 -0.205 0.000 2.439 61 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.305 61 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.305 61 G C -0.105 174.543 174.900 -0.421 0.000 0.966 61 G CA 0.589 45.514 45.100 -0.292 0.000 0.890 61 G HN 0.565 nan 8.290 nan 0.000 0.513 62 F N 0.454 120.376 119.950 -0.047 0.000 2.402 62 F HA 0.526 5.053 4.527 -0.000 0.000 0.355 62 F C 0.543 176.279 175.800 -0.105 0.000 1.123 62 F CA -0.659 57.286 58.000 -0.092 0.000 1.021 62 F CB 1.424 40.395 39.000 -0.049 0.000 1.160 62 F HN 0.382 nan 8.300 nan 0.000 0.451 63 E N 2.558 122.768 120.200 0.017 0.000 2.335 63 E HA 0.832 5.182 4.350 -0.000 0.000 0.280 63 E C -1.914 174.603 176.600 -0.139 0.000 0.918 63 E CA -1.299 55.081 56.400 -0.033 0.000 0.765 63 E CB 2.092 31.785 29.700 -0.012 0.000 1.218 63 E HN 0.519 nan 8.360 nan 0.000 0.425 64 A N 2.393 125.124 122.820 -0.150 0.000 2.454 64 A HA 0.626 4.946 4.320 -0.000 0.000 0.302 64 A C -1.122 176.538 177.584 0.126 0.000 1.079 64 A CA -0.841 51.050 52.037 -0.243 0.000 0.731 64 A CB 1.525 19.987 19.000 -0.896 0.000 1.299 64 A HN 0.777 nan 8.150 nan 0.000 0.413 65 E N 1.071 121.369 120.200 0.163 0.000 2.176 65 E HA 0.563 4.913 4.350 -0.000 0.000 0.267 65 E C -0.895 175.902 176.600 0.328 0.000 0.893 65 E CA -0.572 55.960 56.400 0.219 0.000 0.761 65 E CB 1.442 31.177 29.700 0.059 0.000 1.133 65 E HN 0.562 nan 8.360 nan 0.000 0.409 66 F N 3.031 122.946 119.950 -0.058 0.000 2.450 66 F HA 0.359 4.886 4.527 -0.000 0.000 0.339 66 F C -0.016 175.713 175.800 -0.118 0.000 1.146 66 F CA 0.095 57.955 58.000 -0.235 0.000 1.267 66 F CB 1.508 39.889 39.000 -1.032 0.000 1.178 66 F HN 0.474 nan 8.300 nan 0.000 0.585 67 S N 5.378 120.565 115.700 -0.855 0.000 2.592 67 S HA 0.117 4.587 4.470 -0.000 0.000 0.151 67 S C 0.653 174.811 174.600 -0.737 0.000 1.280 67 S CA -0.660 57.202 58.200 -0.563 0.000 1.187 67 S CB -0.019 63.011 63.200 -0.284 0.000 1.471 67 S HN 0.950 nan 8.310 nan 0.000 0.409 68 K N 1.270 121.089 120.400 -0.968 0.000 2.228 68 K HA -0.112 4.208 4.320 -0.000 0.000 0.205 68 K C 1.741 178.225 176.600 -0.194 0.000 1.045 68 K CA 1.960 58.002 56.287 -0.407 0.000 0.931 68 K CB -0.202 32.397 32.500 0.165 0.000 0.727 68 K HN 0.543 nan 8.250 nan 0.000 0.458 69 S N 1.450 117.062 115.700 -0.146 0.000 2.372 69 S HA -0.170 4.300 4.470 -0.000 0.000 0.227 69 S C 1.063 175.591 174.600 -0.121 0.000 1.044 69 S CA 1.823 59.970 58.200 -0.088 0.000 1.050 69 S CB -0.285 62.874 63.200 -0.068 0.000 0.901 69 S HN 0.635 nan 8.310 nan 0.000 0.447 70 N N -0.290 118.297 118.700 -0.188 0.000 2.433 70 N HA 0.083 4.823 4.740 -0.000 0.000 0.270 70 N C -0.252 175.089 175.510 -0.283 0.000 1.354 70 N CA 0.620 53.560 53.050 -0.183 0.000 0.889 70 N CB 0.134 38.539 38.487 -0.137 0.000 1.285 70 N HN 0.285 nan 8.380 nan 0.000 0.503 71 S N -0.325 115.126 115.700 -0.415 0.000 3.427 71 S HA -0.239 4.231 4.470 -0.000 0.000 0.373 71 S C 0.046 174.158 174.600 -0.814 0.000 0.973 71 S CA 0.741 58.473 58.200 -0.779 0.000 1.218 71 S CB -2.745 59.948 63.200 -0.844 0.000 0.912 71 S HN 0.840 nan 8.310 nan 0.000 0.483 72 S N -0.354 115.066 115.700 -0.467 0.000 2.599 72 S HA 0.845 5.315 4.470 -0.000 0.000 0.294 72 S C -0.894 173.773 174.600 0.112 0.000 1.094 72 S CA -0.923 57.199 58.200 -0.129 0.000 0.931 72 S CB 1.876 64.971 63.200 -0.174 0.000 1.093 72 S HN 1.182 nan 8.310 nan 0.000 0.488 73 F N 1.855 121.941 119.950 0.227 0.000 2.627 73 F HA 0.368 4.895 4.527 -0.000 0.000 0.344 73 F C -0.447 175.771 175.800 0.697 0.000 1.505 73 F CA -0.752 57.466 58.000 0.363 0.000 1.111 73 F CB -0.042 39.214 39.000 0.426 0.000 1.585 73 F HN 0.838 nan 8.300 nan 0.000 0.582 74 H N 2.362 121.556 119.070 0.206 0.000 2.886 74 H HA 0.223 4.779 4.556 -0.000 0.000 0.329 74 H C -0.252 174.793 175.328 -0.473 0.000 1.044 74 H CA -0.700 55.342 56.048 -0.010 0.000 1.456 74 H CB 1.480 31.208 29.762 -0.056 0.000 1.464 74 H HN 0.269 nan 8.280 nan 0.000 0.573 75 L N 4.414 125.029 121.223 -1.013 0.000 2.305 75 L HA 0.275 4.615 4.340 -0.000 0.000 0.281 75 L C -0.236 176.266 176.870 -0.613 0.000 1.085 75 L CA -0.126 54.001 54.840 -1.188 0.000 0.813 75 L CB 0.479 41.320 42.059 -2.030 0.000 1.157 75 L HN 0.603 nan 8.230 nan 0.000 0.436 76 R N 4.117 124.401 120.500 -0.360 0.000 2.750 76 R HA 0.582 4.922 4.340 -0.000 0.000 0.281 76 R C -1.201 175.006 176.300 -0.156 0.000 0.972 76 R CA -1.002 54.965 56.100 -0.222 0.000 0.912 76 R CB 2.418 32.622 30.300 -0.159 0.000 1.187 76 R HN 0.594 nan 8.270 nan 0.000 0.464 77 K N 0.517 120.813 120.400 -0.174 0.000 2.426 77 K HA 0.505 4.825 4.320 -0.000 0.000 0.251 77 K C 0.015 176.495 176.600 -0.200 0.000 0.941 77 K CA -0.376 55.769 56.287 -0.237 0.000 0.808 77 K CB 1.980 34.256 32.500 -0.373 0.000 1.265 77 K HN 0.618 nan 8.250 nan 0.000 0.432 78 A N 1.503 124.207 122.820 -0.192 0.000 1.840 78 A HA -0.006 4.314 4.320 -0.000 0.000 0.214 78 A C 0.388 177.883 177.584 -0.147 0.000 1.198 78 A CA 1.617 53.569 52.037 -0.141 0.000 0.608 78 A CB -0.368 18.566 19.000 -0.111 0.000 0.839 78 A HN 0.673 nan 8.150 nan 0.000 0.443 79 S N -0.098 115.504 115.700 -0.163 0.000 2.745 79 S HA 0.490 4.960 4.470 -0.000 0.000 0.283 79 S C -0.564 173.838 174.600 -0.331 0.000 1.170 79 S CA -0.235 57.838 58.200 -0.211 0.000 1.119 79 S CB 0.696 63.881 63.200 -0.025 0.000 1.035 79 S HN 1.173 nan 8.310 nan 0.000 0.483 80 V N 1.762 121.453 119.914 -0.371 0.000 2.446 80 V HA 0.485 4.605 4.120 -0.000 0.000 0.276 80 V C -0.400 175.435 176.094 -0.433 0.000 1.030 80 V CA 0.127 62.254 62.300 -0.288 0.000 1.033 80 V CB -0.499 31.218 31.823 -0.176 0.000 0.993 80 V HN 0.894 nan 8.190 nan 0.000 0.477 81 H N 4.172 123.244 119.070 0.002 0.000 2.589 81 H HA 0.154 4.710 4.556 -0.000 0.000 0.335 81 H C 0.302 175.722 175.328 0.154 0.000 1.019 81 H CA -0.355 55.729 56.048 0.060 0.000 1.213 81 H CB 1.301 31.086 29.762 0.039 0.000 1.472 81 H HN 1.014 nan 8.280 nan 0.000 0.508 82 W N 3.475 124.822 121.300 0.079 0.000 2.244 82 W HA -0.458 4.202 4.660 -0.000 0.000 0.352 82 W C 1.857 178.389 176.519 0.022 0.000 1.753 82 W CA 3.433 60.801 57.345 0.038 0.000 1.883 82 W CB -1.224 28.257 29.460 0.035 0.000 0.927 82 W HN 0.564 nan 8.180 nan 0.000 0.467 83 S N -0.030 115.670 115.700 0.000 0.000 2.461 83 S HA -0.213 4.257 4.470 -0.000 0.000 0.246 83 S C 0.821 175.286 174.600 -0.226 0.000 1.007 83 S CA 1.623 59.654 58.200 -0.282 0.000 0.976 83 S CB -0.522 62.662 63.200 -0.027 0.000 0.763 83 S HN 0.435 nan 8.310 nan 0.000 0.508 84 D N 0.889 121.288 120.400 -0.002 0.000 2.325 84 D HA 0.122 4.762 4.640 -0.000 0.000 0.225 84 D C 0.212 176.609 176.300 0.160 0.000 1.096 84 D CA 0.143 54.254 54.000 0.185 0.000 0.844 84 D CB 0.108 41.139 40.800 0.385 0.000 0.925 84 D HN 0.164 nan 8.370 nan 0.000 0.513 85 S N 0.096 115.767 115.700 -0.049 0.000 2.474 85 S HA 0.532 5.002 4.470 -0.000 0.000 0.276 85 S C 0.004 174.592 174.600 -0.021 0.000 1.227 85 S CA -0.160 58.031 58.200 -0.015 0.000 1.050 85 S CB 0.516 63.650 63.200 -0.110 0.000 0.939 85 S HN 0.357 nan 8.310 nan 0.000 0.490 86 A N 3.709 126.592 122.820 0.104 0.000 3.929 86 A HA 0.533 4.853 4.320 -0.000 0.000 0.264 86 A C -1.289 176.331 177.584 0.060 0.000 0.988 86 A CA -0.171 51.891 52.037 0.042 0.000 0.553 86 A CB 0.101 19.127 19.000 0.043 0.000 1.716 86 A HN 1.352 nan 8.150 nan 0.000 0.835 87 V N -1.511 118.345 119.914 -0.096 0.000 2.513 87 V HA 0.828 4.948 4.120 -0.000 0.000 0.299 87 V C -0.952 174.908 176.094 -0.390 0.000 1.035 87 V CA -0.711 61.488 62.300 -0.167 0.000 0.889 87 V CB 0.871 32.521 31.823 -0.288 0.000 0.988 87 V HN 0.789 nan 8.190 nan 0.000 0.440 88 Y N 2.641 122.757 120.300 -0.307 0.000 2.549 88 Y HA 0.824 5.374 4.550 -0.000 0.000 0.339 88 Y C -0.636 175.162 175.900 -0.169 0.000 1.053 88 Y CA -1.374 56.646 58.100 -0.134 0.000 1.105 88 Y CB 2.152 40.643 38.460 0.052 0.000 1.258 88 Y HN 0.593 nan 8.280 nan 0.000 0.478 89 F N 0.842 121.087 119.950 0.492 0.000 2.536 89 F HA 0.431 4.958 4.527 -0.000 0.000 0.322 89 F C -0.247 175.583 175.800 0.050 0.000 1.144 89 F CA -1.162 57.039 58.000 0.335 0.000 0.924 89 F CB 1.148 40.398 39.000 0.416 0.000 1.181 89 F HN 0.448 nan 8.300 nan 0.000 0.438 90 C N 3.177 122.375 119.300 -0.169 0.000 2.398 90 C HA 0.945 5.405 4.460 -0.000 0.000 0.364 90 C C -0.179 174.574 174.990 -0.396 0.000 1.219 90 C CA -0.037 58.489 59.018 -0.819 0.000 2.312 90 C CB -0.191 26.866 27.740 -1.139 0.000 2.428 90 C HN 0.973 nan 8.230 nan 0.000 0.564 91 A N 4.261 126.872 122.820 -0.349 0.000 2.517 91 A HA 0.648 4.968 4.320 -0.000 0.000 0.297 91 A C -0.659 176.853 177.584 -0.119 0.000 1.050 91 A CA -0.079 51.704 52.037 -0.424 0.000 0.694 91 A CB 0.854 19.291 19.000 -0.938 0.000 1.277 91 A HN 1.923 nan 8.150 nan 0.000 0.400 92 V N -0.332 119.441 119.914 -0.237 0.000 2.966 92 V HA 0.997 5.117 4.120 -0.000 0.000 0.317 92 V C 0.116 176.048 176.094 -0.270 0.000 1.070 92 V CA -0.037 62.130 62.300 -0.221 0.000 1.008 92 V CB 1.523 33.107 31.823 -0.399 0.000 1.070 92 V HN 1.531 nan 8.190 nan 0.000 0.457 100 F N 2.103 122.095 119.950 0.070 0.000 2.070 100 F HA 0.096 4.623 4.527 -0.000 0.000 0.298 100 F C 1.988 177.763 175.800 -0.042 0.000 1.189 100 F CA 1.379 59.398 58.000 0.033 0.000 1.223 100 F CB -0.377 38.648 39.000 0.041 0.000 0.939 100 F HN 0.440 nan 8.300 nan 0.000 0.531 101 A N -0.954 121.979 122.820 0.189 0.000 2.337 101 A HA 0.408 4.728 4.320 -0.000 0.000 0.331 101 A C 0.974 178.552 177.584 -0.008 0.000 1.137 101 A CA 0.108 52.182 52.037 0.062 0.000 0.807 101 A CB 1.212 20.249 19.000 0.060 0.000 1.250 101 A HN 0.285 nan 8.150 nan 0.000 0.468 102 S N 0.601 116.290 115.700 -0.019 0.000 2.468 102 S HA -0.249 4.221 4.470 -0.000 0.000 0.261 102 S C 1.205 175.770 174.600 -0.059 0.000 1.127 102 S CA 1.931 60.111 58.200 -0.033 0.000 1.092 102 S CB -0.829 62.361 63.200 -0.016 0.000 0.945 102 S HN 1.868 nan 8.310 nan 0.000 0.463 103 A N 0.575 123.366 122.820 -0.049 0.000 2.466 103 A HA 0.474 4.794 4.320 -0.000 0.000 0.238 103 A C 0.251 177.767 177.584 -0.113 0.000 1.074 103 A CA -0.041 51.959 52.037 -0.062 0.000 0.774 103 A CB 0.068 19.052 19.000 -0.027 0.000 1.015 103 A HN 0.561 nan 8.150 nan 0.000 0.498 104 L N 0.309 121.459 121.223 -0.122 0.000 2.431 104 L HA 0.539 4.879 4.340 -0.000 0.000 0.260 104 L C 0.164 176.946 176.870 -0.147 0.000 1.098 104 L CA -0.325 54.374 54.840 -0.234 0.000 0.800 104 L CB 1.706 43.536 42.059 -0.381 0.000 1.210 104 L HN 0.696 nan 8.230 nan 0.000 0.465 105 T N 1.084 115.456 114.554 -0.303 0.000 3.066 105 T HA 0.457 4.807 4.350 -0.000 0.000 0.318 105 T C -0.815 173.745 174.700 -0.234 0.000 0.979 105 T CA -0.415 61.603 62.100 -0.137 0.000 1.025 105 T CB 0.297 69.084 68.868 -0.135 0.000 1.002 105 T HN 0.051 nan 8.240 nan 0.000 0.453 106 F N 1.472 121.337 119.950 -0.143 0.000 2.379 106 F HA 0.703 5.230 4.527 -0.000 0.000 0.332 106 F C 1.247 177.021 175.800 -0.044 0.000 1.096 106 F CA -0.732 57.194 58.000 -0.123 0.000 1.105 106 F CB 0.756 39.597 39.000 -0.265 0.000 1.189 106 F HN 0.596 nan 8.300 nan 0.000 0.515 107 G N 0.086 109.000 108.800 0.190 0.000 2.532 107 G HA2 0.356 4.316 3.960 -0.000 0.000 0.291 107 G HA3 0.356 4.316 3.960 -0.000 0.000 0.291 107 G C 0.824 175.865 174.900 0.235 0.000 1.349 107 G CA -0.031 45.167 45.100 0.163 0.000 1.038 107 G HN 0.734 nan 8.290 nan 0.000 0.518 108 S N -0.920 114.895 115.700 0.192 0.000 2.380 108 S HA 0.200 4.670 4.470 -0.000 0.000 0.229 108 S C 1.394 176.201 174.600 0.344 0.000 1.050 108 S CA 1.514 59.838 58.200 0.206 0.000 1.100 108 S CB -1.010 62.275 63.200 0.141 0.000 0.984 108 S HN 2.605 nan 8.310 nan 0.000 0.434 109 G N -0.647 108.349 108.800 0.326 0.000 2.770 109 G HA2 0.204 4.164 3.960 -0.000 0.000 0.686 109 G HA3 0.204 4.164 3.960 -0.000 0.000 0.686 109 G C -0.640 174.300 174.900 0.067 0.000 1.180 109 G CA -0.496 44.746 45.100 0.236 0.000 0.767 109 G HN 0.641 nan 8.290 nan 0.000 0.646 110 T N 1.546 116.111 114.554 0.020 0.000 2.859 110 T HA 0.612 4.962 4.350 -0.000 0.000 0.281 110 T C 0.177 174.888 174.700 0.017 0.000 1.005 110 T CA -0.519 61.606 62.100 0.041 0.000 1.025 110 T CB 1.805 70.716 68.868 0.071 0.000 0.977 110 T HN 0.669 nan 8.240 nan 0.000 0.458 111 K N 3.130 123.543 120.400 0.021 0.000 2.264 111 K HA 0.455 4.775 4.320 -0.000 0.000 0.277 111 K C -0.672 175.951 176.600 0.039 0.000 1.067 111 K CA -0.818 55.484 56.287 0.025 0.000 0.900 111 K CB -0.043 32.468 32.500 0.019 0.000 1.124 111 K HN 0.490 nan 8.250 nan 0.000 0.469 112 V N 2.798 122.758 119.914 0.076 0.000 2.398 112 V HA 0.659 4.779 4.120 -0.000 0.000 0.286 112 V C -0.539 175.582 176.094 0.044 0.000 1.026 112 V CA -0.861 61.469 62.300 0.050 0.000 0.868 112 V CB 1.066 32.912 31.823 0.038 0.000 0.982 112 V HN 0.516 nan 8.190 nan 0.000 0.443 113 I N 5.424 126.003 120.570 0.015 0.000 2.362 113 I HA 0.460 4.630 4.170 -0.000 0.000 0.289 113 I C -0.049 176.071 176.117 0.005 0.000 0.994 113 I CA -0.373 60.933 61.300 0.009 0.000 1.158 113 I CB 1.784 39.791 38.000 0.011 0.000 1.315 113 I HN 0.608 nan 8.210 nan 0.000 0.451 114 V N 8.238 128.158 119.914 0.010 0.000 2.318 114 V HA 0.396 4.516 4.120 -0.000 0.000 0.271 114 V C -0.593 175.540 176.094 0.065 0.000 1.030 114 V CA -0.602 61.709 62.300 0.019 0.000 0.844 114 V CB 0.843 32.681 31.823 0.024 0.000 1.015 114 V HN 0.460 nan 8.190 nan 0.000 0.460 115 L N 10.520 131.767 121.223 0.040 0.000 2.385 115 L HA 0.424 4.764 4.340 -0.000 0.000 0.285 115 L C -1.958 174.950 176.870 0.063 0.000 1.125 115 L CA -1.201 53.674 54.840 0.058 0.000 0.890 115 L CB -0.029 42.051 42.059 0.036 0.000 1.251 115 L HN 0.469 nan 8.230 nan 0.000 0.445 116 P HA 0.156 nan 4.420 nan 0.000 0.282 116 P C -1.064 176.327 177.300 0.152 0.000 1.286 116 P CA -0.159 63.005 63.100 0.106 0.000 0.777 116 P CB 0.404 32.167 31.700 0.105 0.000 1.184 117 Y N -2.297 117.984 120.300 -0.032 0.000 2.669 117 Y HA 0.838 5.388 4.550 -0.000 0.000 0.335 117 Y C -1.490 174.366 175.900 -0.073 0.000 1.116 117 Y CA -1.771 56.302 58.100 -0.045 0.000 1.081 117 Y CB 1.147 39.594 38.460 -0.022 0.000 1.297 117 Y HN -0.024 nan 8.280 nan 0.000 0.484 118 I N 1.443 121.902 120.570 -0.185 0.000 2.548 118 I HA 0.124 4.294 4.170 -0.000 0.000 0.287 118 I C 0.250 176.132 176.117 -0.392 0.000 1.103 118 I CA -0.711 60.400 61.300 -0.314 0.000 1.049 118 I CB 2.229 40.125 38.000 -0.173 0.000 1.232 118 I HN 0.735 nan 8.210 nan 0.000 0.429 119 Q N 4.300 123.806 119.800 -0.490 0.000 2.518 119 Q HA 0.026 4.366 4.340 -0.000 0.000 0.217 119 Q C -0.472 175.415 176.000 -0.187 0.000 0.974 119 Q CA 0.495 56.089 55.803 -0.348 0.000 0.971 119 Q CB -0.395 28.156 28.738 -0.311 0.000 0.988 119 Q HN 0.716 nan 8.270 nan 0.000 0.536 120 N N 0.056 118.659 118.700 -0.161 0.000 2.839 120 N HA 0.204 4.944 4.740 -0.000 0.000 0.230 120 N C -3.236 172.230 175.510 -0.073 0.000 1.388 120 N CA -1.134 51.858 53.050 -0.096 0.000 0.747 120 N CB 0.897 39.333 38.487 -0.086 0.000 1.411 120 N HN -0.027 nan 8.380 nan 0.000 0.556 121 P HA 0.240 nan 4.420 nan 0.000 0.275 121 P C -0.672 176.633 177.300 0.007 0.000 1.228 121 P CA 0.191 63.276 63.100 -0.026 0.000 0.786 121 P CB 1.293 32.990 31.700 -0.004 0.000 0.927 122 E N 2.023 122.240 120.200 0.028 0.000 3.832 122 E HA 0.158 4.508 4.350 -0.000 0.000 0.250 122 E C -2.272 174.411 176.600 0.139 0.000 1.215 122 E CA -1.530 54.913 56.400 0.072 0.000 1.179 122 E CB 0.749 30.481 29.700 0.053 0.000 1.270 122 E HN 0.412 nan 8.360 nan 0.000 0.405 123 P HA -0.057 nan 4.420 nan 0.000 0.248 123 P C -0.557 176.960 177.300 0.361 0.000 1.254 123 P CA 0.582 63.875 63.100 0.322 0.000 1.252 123 P CB 0.014 31.885 31.700 0.285 0.000 1.465 124 A N 3.669 126.708 122.820 0.365 0.000 2.350 124 A HA 0.639 4.959 4.320 -0.000 0.000 0.324 124 A C -0.427 177.203 177.584 0.078 0.000 1.118 124 A CA -0.642 51.495 52.037 0.167 0.000 0.783 124 A CB 1.631 20.671 19.000 0.066 0.000 1.236 124 A HN 0.244 nan 8.150 nan 0.000 0.457 125 V N 1.759 121.535 119.914 -0.230 0.000 2.715 125 V HA 0.681 4.801 4.120 -0.000 0.000 0.310 125 V C -0.806 175.031 176.094 -0.428 0.000 1.054 125 V CA -0.308 61.906 62.300 -0.144 0.000 0.928 125 V CB 1.145 32.952 31.823 -0.028 0.000 1.007 125 V HN 0.900 nan 8.190 nan 0.000 0.437 126 Y N 0.764 121.178 120.300 0.189 0.000 2.889 126 Y HA 0.875 5.425 4.550 -0.000 0.000 0.317 126 Y C 0.035 175.997 175.900 0.102 0.000 1.414 126 Y CA -1.084 57.099 58.100 0.138 0.000 1.091 126 Y CB 1.738 40.267 38.460 0.114 0.000 1.358 126 Y HN 0.699 nan 8.280 nan 0.000 0.487 127 A N 1.049 124.037 122.820 0.281 0.000 2.466 127 A HA 0.755 5.075 4.320 -0.000 0.000 0.284 127 A C -2.285 175.380 177.584 0.135 0.000 1.049 127 A CA -0.419 51.715 52.037 0.161 0.000 0.760 127 A CB 0.398 19.461 19.000 0.104 0.000 1.274 127 A HN 0.482 nan 8.150 nan 0.000 0.412 128 L N 1.961 123.251 121.223 0.112 0.000 2.365 128 L HA 0.735 5.075 4.340 -0.000 0.000 0.273 128 L C 0.018 176.929 176.870 0.067 0.000 1.000 128 L CA -0.366 54.521 54.840 0.079 0.000 0.819 128 L CB 1.847 43.946 42.059 0.066 0.000 1.284 128 L HN 0.672 nan 8.230 nan 0.000 0.418 133 P HA 0.158 nan 4.420 nan 0.000 0.259 133 P C 0.385 177.689 177.300 0.006 0.000 1.307 133 P CA 0.587 63.692 63.100 0.009 0.000 0.768 133 P CB 0.185 31.890 31.700 0.008 0.000 1.199 134 R N -3.068 117.434 120.500 0.004 0.000 2.504 134 R HA 0.208 4.548 4.340 -0.000 0.000 0.341 134 R C 0.039 176.338 176.300 -0.001 0.000 0.905 134 R CA 0.088 56.189 56.100 0.001 0.000 1.133 134 R CB 0.518 30.818 30.300 -0.000 0.000 1.704 134 R HN -0.119 nan 8.270 nan 0.000 0.503 135 S N 1.787 117.487 115.700 -0.000 0.000 2.395 135 S HA 0.176 4.646 4.470 -0.000 0.000 0.207 135 S C -0.759 173.843 174.600 0.003 0.000 1.454 135 S CA -0.697 57.502 58.200 -0.003 0.000 1.211 135 S CB 0.509 63.704 63.200 -0.009 0.000 1.093 135 S HN 0.019 nan 8.310 nan 0.000 0.472 136 Q N 2.829 122.632 119.800 0.004 0.000 2.247 136 Q HA 0.107 4.447 4.340 -0.000 0.000 0.288 136 Q C 0.550 176.556 176.000 0.010 0.000 1.079 136 Q CA 0.674 56.482 55.803 0.008 0.000 0.932 136 Q CB 0.391 29.133 28.738 0.007 0.000 1.133 136 Q HN 0.899 nan 8.270 nan 0.000 0.377 137 D N 0.337 120.746 120.400 0.016 0.000 1.839 137 D HA -0.162 4.478 4.640 -0.000 0.000 0.189 137 D C -0.619 175.695 176.300 0.024 0.000 1.186 137 D CA 1.099 55.111 54.000 0.020 0.000 1.191 137 D CB -0.984 39.826 40.800 0.017 0.000 1.310 137 D HN 0.627 nan 8.370 nan 0.000 0.607 138 S N 1.404 117.115 115.700 0.017 0.000 3.106 138 S HA 0.171 4.641 4.470 -0.000 0.000 0.363 138 S C 0.309 174.932 174.600 0.038 0.000 1.191 138 S CA 0.940 59.151 58.200 0.018 0.000 1.191 138 S CB 0.713 63.917 63.200 0.007 0.000 0.884 138 S HN 0.382 nan 8.310 nan 0.000 0.526 139 T N 3.367 117.954 114.554 0.054 0.000 2.909 139 T HA 0.574 4.924 4.350 -0.000 0.000 0.289 139 T C -0.751 174.014 174.700 0.107 0.000 1.005 139 T CA -0.665 61.482 62.100 0.078 0.000 1.084 139 T CB 0.458 69.381 68.868 0.091 0.000 0.975 139 T HN 0.828 nan 8.240 nan 0.000 0.509 140 L N 5.557 126.848 121.223 0.113 0.000 2.830 140 L HA 0.438 4.778 4.340 -0.000 0.000 0.259 140 L C -0.950 176.005 176.870 0.141 0.000 0.943 140 L CA -0.497 54.431 54.840 0.147 0.000 0.997 140 L CB 0.340 42.483 42.059 0.140 0.000 1.427 140 L HN 0.817 nan 8.230 nan 0.000 0.456 141 C N 3.973 123.350 119.300 0.129 0.000 2.466 141 C HA 0.809 5.269 4.460 -0.000 0.000 0.379 141 C C -0.018 175.155 174.990 0.305 0.000 1.251 141 C CA -0.764 58.329 59.018 0.126 0.000 2.263 141 C CB 0.790 28.425 27.740 -0.176 0.000 2.511 141 C HN 0.753 nan 8.230 nan 0.000 0.573 142 L N 2.853 124.327 121.223 0.417 0.000 2.518 142 L HA 0.456 4.796 4.340 -0.000 0.000 0.262 142 L C -0.994 176.221 176.870 0.575 0.000 0.982 142 L CA -0.382 54.724 54.840 0.444 0.000 0.873 142 L CB 0.220 42.468 42.059 0.314 0.000 1.198 142 L HN 0.781 nan 8.230 nan 0.000 0.427 143 F N 3.592 123.757 119.950 0.358 0.000 2.456 143 F HA 0.531 5.058 4.527 -0.000 0.000 0.358 143 F C 0.480 176.486 175.800 0.344 0.000 1.095 143 F CA 0.114 58.242 58.000 0.213 0.000 1.216 143 F CB 1.098 39.969 39.000 -0.213 0.000 1.125 143 F HN 0.612 nan 8.300 nan 0.000 0.549 144 T N 3.275 118.236 114.554 0.677 0.000 2.816 144 T HA 0.162 4.512 4.350 -0.000 0.000 0.299 144 T C -0.893 173.850 174.700 0.071 0.000 1.230 144 T CA -0.645 61.599 62.100 0.240 0.000 1.007 144 T CB 1.177 70.180 68.868 0.224 0.000 1.289 144 T HN 0.652 nan 8.240 nan 0.000 0.508 145 D N 1.714 122.002 120.400 -0.185 0.000 2.720 145 D HA -0.149 4.491 4.640 -0.000 0.000 0.229 145 D C -0.315 175.894 176.300 -0.152 0.000 1.198 145 D CA 1.185 55.070 54.000 -0.192 0.000 0.639 145 D CB -1.144 39.630 40.800 -0.044 0.000 1.003 145 D HN 0.431 nan 8.370 nan 0.000 0.411 146 F N -1.233 118.604 119.950 -0.189 0.000 2.557 146 F HA 0.547 5.074 4.527 -0.000 0.000 0.336 146 F C 0.461 176.148 175.800 -0.189 0.000 1.058 146 F CA -1.759 56.088 58.000 -0.255 0.000 0.988 146 F CB 0.626 39.232 39.000 -0.656 0.000 1.275 146 F HN -0.277 nan 8.300 nan 0.000 0.488 147 D N 0.376 120.906 120.400 0.217 0.000 2.414 147 D HA 0.088 4.728 4.640 -0.000 0.000 0.242 147 D C 0.597 177.042 176.300 0.242 0.000 1.129 147 D CA 0.289 54.372 54.000 0.139 0.000 0.885 147 D CB 1.653 42.503 40.800 0.083 0.000 1.198 147 D HN 0.646 nan 8.370 nan 0.000 0.437 148 S N 2.110 117.887 115.700 0.128 0.000 2.470 148 S HA -0.087 4.383 4.470 -0.000 0.000 0.225 148 S C 1.556 176.211 174.600 0.091 0.000 1.006 148 S CA 0.232 58.515 58.200 0.138 0.000 0.934 148 S CB 0.178 63.422 63.200 0.073 0.000 0.778 148 S HN 0.526 nan 8.310 nan 0.000 0.517 149 Q N 0.478 120.316 119.800 0.063 0.000 2.561 149 Q HA 0.129 4.469 4.340 -0.000 0.000 0.217 149 Q C 0.454 176.464 176.000 0.017 0.000 0.980 149 Q CA 0.430 56.254 55.803 0.035 0.000 0.927 149 Q CB -0.210 28.546 28.738 0.031 0.000 0.980 149 Q HN 0.539 nan 8.270 nan 0.000 0.525 150 I N 2.450 123.026 120.570 0.009 0.000 2.378 150 I HA 0.107 4.277 4.170 -0.000 0.000 0.291 150 I C -0.575 175.483 176.117 -0.099 0.000 0.992 150 I CA -0.855 60.416 61.300 -0.049 0.000 1.154 150 I CB 1.082 39.031 38.000 -0.084 0.000 1.315 150 I HN 0.009 nan 8.210 nan 0.000 0.448 151 N N 7.912 126.563 118.700 -0.082 0.000 2.422 151 N HA 0.100 4.840 4.740 -0.000 0.000 0.264 151 N C -0.788 174.640 175.510 -0.137 0.000 1.063 151 N CA -0.404 52.594 53.050 -0.086 0.000 0.959 151 N CB 1.635 40.098 38.487 -0.040 0.000 1.087 151 N HN 0.298 nan 8.380 nan 0.000 0.483 152 V N 3.904 123.698 119.914 -0.200 0.000 2.529 152 V HA 0.114 4.234 4.120 -0.000 0.000 0.292 152 V C -1.479 174.572 176.094 -0.071 0.000 1.028 152 V CA -1.054 61.125 62.300 -0.202 0.000 1.074 152 V CB 0.105 31.779 31.823 -0.248 0.000 0.958 152 V HN 0.709 nan 8.190 nan 0.000 0.481 153 P HA 0.101 nan 4.420 nan 0.000 0.262 153 P C -0.443 176.884 177.300 0.045 0.000 1.182 153 P CA 0.126 63.238 63.100 0.021 0.000 0.761 153 P CB 0.600 32.328 31.700 0.046 0.000 0.795 154 K N 1.144 121.568 120.400 0.040 0.000 2.090 154 K HA 0.445 4.765 4.320 -0.000 0.000 0.249 154 K C 0.659 177.301 176.600 0.071 0.000 0.995 154 K CA -0.557 55.762 56.287 0.054 0.000 0.914 154 K CB 0.825 33.357 32.500 0.054 0.000 1.057 154 K HN 0.369 nan 8.250 nan 0.000 0.462 155 T N 0.117 114.725 114.554 0.089 0.000 2.943 155 T HA 0.455 4.805 4.350 -0.000 0.000 0.284 155 T C 0.193 174.930 174.700 0.061 0.000 1.015 155 T CA -0.577 61.569 62.100 0.076 0.000 1.042 155 T CB 0.576 69.484 68.868 0.066 0.000 1.055 155 T HN 0.528 nan 8.240 nan 0.000 0.500 156 M N 1.946 121.565 119.600 0.032 0.000 2.540 156 M HA 0.313 4.793 4.480 -0.000 0.000 0.404 156 M C -0.120 176.174 176.300 -0.010 0.000 1.133 156 M CA -0.224 55.081 55.300 0.009 0.000 0.900 156 M CB 0.849 33.459 32.600 0.015 0.000 1.540 156 M HN 0.571 nan 8.290 nan 0.000 0.539 157 E N 1.324 121.515 120.200 -0.014 0.000 2.158 157 E HA 0.417 4.767 4.350 -0.000 0.000 0.271 157 E C -0.668 175.906 176.600 -0.043 0.000 0.911 157 E CA -0.251 56.130 56.400 -0.031 0.000 0.767 157 E CB 1.503 31.181 29.700 -0.036 0.000 1.120 157 E HN 0.081 nan 8.360 nan 0.000 0.405 158 S N 1.947 117.625 115.700 -0.037 0.000 2.569 158 S HA 0.236 4.706 4.470 -0.000 0.000 0.274 158 S C 0.987 175.609 174.600 0.037 0.000 1.353 158 S CA 0.568 58.760 58.200 -0.014 0.000 1.023 158 S CB 0.758 63.950 63.200 -0.014 0.000 0.876 158 S HN 0.914 nan 8.310 nan 0.000 0.540 159 G N 1.086 109.975 108.800 0.148 0.000 2.203 159 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.263 159 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.263 159 G C 0.106 175.252 174.900 0.410 0.000 1.012 159 G CA 0.488 45.768 45.100 0.300 0.000 0.749 159 G HN 0.820 nan 8.290 nan 0.000 0.512 160 T N -0.166 114.484 114.554 0.160 0.000 3.233 160 T HA 0.403 4.753 4.350 -0.000 0.000 0.324 160 T C -0.536 173.928 174.700 -0.393 0.000 0.992 160 T CA -0.547 61.449 62.100 -0.174 0.000 1.414 160 T CB 0.485 69.311 68.868 -0.070 0.000 0.935 160 T HN 0.354 nan 8.240 nan 0.000 0.544 161 F N 2.159 121.277 119.950 -1.388 0.000 2.461 161 F HA 0.775 5.302 4.527 -0.000 0.000 0.332 161 F C -0.607 174.717 175.800 -0.795 0.000 1.073 161 F CA -1.529 55.853 58.000 -1.030 0.000 1.017 161 F CB 1.006 39.281 39.000 -1.209 0.000 1.301 161 F HN 0.259 nan 8.300 nan 0.000 0.492 162 I N 2.184 122.409 120.570 -0.575 0.000 2.529 162 I HA 0.099 4.269 4.170 -0.000 0.000 0.284 162 I C -0.680 175.089 176.117 -0.580 0.000 1.088 162 I CA -0.668 60.381 61.300 -0.419 0.000 1.062 162 I CB 2.035 39.964 38.000 -0.118 0.000 1.218 162 I HN 0.471 nan 8.210 nan 0.000 0.442 163 T N 0.673 114.999 114.554 -0.379 0.000 2.853 163 T HA 0.089 4.439 4.350 -0.000 0.000 0.298 163 T C 0.037 174.661 174.700 -0.127 0.000 0.978 163 T CA -0.525 61.415 62.100 -0.266 0.000 1.152 163 T CB 1.232 70.053 68.868 -0.079 0.000 0.914 163 T HN 0.467 nan 8.240 nan 0.000 0.539 164 D N 2.512 122.840 120.400 -0.119 0.000 2.414 164 D HA 0.139 4.779 4.640 -0.000 0.000 0.242 164 D C 0.687 177.006 176.300 0.032 0.000 1.129 164 D CA -0.158 53.819 54.000 -0.038 0.000 0.885 164 D CB 0.747 41.528 40.800 -0.032 0.000 1.198 164 D HN 0.936 nan 8.370 nan 0.000 0.437 165 A N 3.659 126.534 122.820 0.092 0.000 2.500 165 A HA 0.019 4.339 4.320 -0.000 0.000 0.286 165 A C 0.725 178.367 177.584 0.096 0.000 1.170 165 A CA 0.661 52.812 52.037 0.189 0.000 0.951 165 A CB -1.123 18.071 19.000 0.323 0.000 0.965 165 A HN 0.493 nan 8.150 nan 0.000 0.551 166 T N 0.924 115.521 114.554 0.072 0.000 2.743 166 T HA 0.497 4.847 4.350 -0.000 0.000 0.293 166 T C 0.088 174.814 174.700 0.045 0.000 0.945 166 T CA -0.795 61.336 62.100 0.052 0.000 1.030 166 T CB 0.848 69.745 68.868 0.049 0.000 0.912 166 T HN 0.437 nan 8.240 nan 0.000 0.483 167 V N 4.253 124.212 119.914 0.075 0.000 2.963 167 V HA 0.430 4.550 4.120 -0.000 0.000 0.306 167 V C 0.277 176.459 176.094 0.147 0.000 1.077 167 V CA -0.444 61.928 62.300 0.120 0.000 1.124 167 V CB 0.767 32.769 31.823 0.299 0.000 0.987 167 V HN 0.920 nan 8.190 nan 0.000 0.487 168 L N 3.257 124.531 121.223 0.086 0.000 2.465 168 L HA 0.792 5.132 4.340 -0.000 0.000 0.257 168 L C -1.301 175.541 176.870 -0.047 0.000 0.988 168 L CA -0.154 54.724 54.840 0.064 0.000 0.827 168 L CB 2.353 44.418 42.059 0.011 0.000 1.397 168 L HN 0.820 nan 8.230 nan 0.000 0.410 169 D N 3.630 123.996 120.400 -0.055 0.000 2.886 169 D HA 0.423 5.063 4.640 -0.000 0.000 0.216 169 D C -1.345 174.892 176.300 -0.106 0.000 1.256 169 D CA -0.280 53.609 54.000 -0.185 0.000 0.844 169 D CB 1.826 42.334 40.800 -0.487 0.000 1.669 169 D HN 0.635 nan 8.370 nan 0.000 0.513 170 M N 1.708 121.242 119.600 -0.110 0.000 2.649 170 M HA 0.304 4.784 4.480 -0.000 0.000 0.294 170 M C 1.522 177.775 176.300 -0.077 0.000 1.206 170 M CA -0.673 54.585 55.300 -0.071 0.000 0.928 170 M CB 1.387 33.949 32.600 -0.064 0.000 1.571 170 M HN 0.242 nan 8.290 nan 0.000 0.501 171 K N 0.587 120.957 120.400 -0.050 0.000 2.519 171 K HA 0.042 4.362 4.320 -0.000 0.000 0.196 171 K C 0.156 176.722 176.600 -0.058 0.000 1.041 171 K CA 0.256 56.515 56.287 -0.045 0.000 0.954 171 K CB -0.018 32.466 32.500 -0.028 0.000 0.774 171 K HN 0.677 nan 8.250 nan 0.000 0.480 172 A N 1.051 123.830 122.820 -0.069 0.000 2.366 172 A HA 0.040 4.360 4.320 -0.000 0.000 0.249 172 A C 1.158 178.688 177.584 -0.089 0.000 1.084 172 A CA -0.514 51.480 52.037 -0.072 0.000 0.794 172 A CB 0.409 19.365 19.000 -0.073 0.000 1.034 172 A HN 0.255 nan 8.150 nan 0.000 0.491 173 M N 0.334 119.886 119.600 -0.080 0.000 2.661 173 M HA -0.121 4.359 4.480 -0.000 0.000 0.273 173 M C 0.909 177.144 176.300 -0.107 0.000 1.068 173 M CA 2.200 57.450 55.300 -0.084 0.000 1.079 173 M CB -0.801 31.758 32.600 -0.068 0.000 1.223 173 M HN 0.817 nan 8.290 nan 0.000 0.495 174 D N 0.827 121.164 120.400 -0.106 0.000 2.519 174 D HA 0.033 4.673 4.640 -0.000 0.000 0.238 174 D C 0.955 177.171 176.300 -0.140 0.000 1.192 174 D CA 0.348 54.273 54.000 -0.126 0.000 0.835 174 D CB -0.009 40.711 40.800 -0.134 0.000 0.975 174 D HN 0.465 nan 8.370 nan 0.000 0.490 175 S N -0.531 115.081 115.700 -0.147 0.000 2.603 175 S HA -0.031 4.439 4.470 -0.000 0.000 0.229 175 S C 0.885 175.377 174.600 -0.181 0.000 0.972 175 S CA -0.099 58.013 58.200 -0.148 0.000 0.935 175 S CB -0.277 62.843 63.200 -0.133 0.000 0.769 175 S HN 0.129 nan 8.310 nan 0.000 0.536 176 K N 2.949 123.215 120.400 -0.223 0.000 2.250 176 K HA 0.197 4.517 4.320 -0.000 0.000 0.277 176 K C -0.265 176.220 176.600 -0.193 0.000 1.091 176 K CA -0.053 56.081 56.287 -0.255 0.000 1.046 176 K CB 0.055 32.374 32.500 -0.301 0.000 0.982 176 K HN 0.246 nan 8.250 nan 0.000 0.429 177 S N 2.221 117.816 115.700 -0.176 0.000 2.713 177 S HA 0.310 4.780 4.470 -0.000 0.000 0.283 177 S C -0.111 174.338 174.600 -0.252 0.000 1.161 177 S CA -0.958 57.128 58.200 -0.191 0.000 0.999 177 S CB 0.891 64.007 63.200 -0.139 0.000 1.039 177 S HN 0.483 nan 8.310 nan 0.000 0.548 178 N N -0.227 118.223 118.700 -0.418 0.000 2.370 178 N HA 0.707 5.447 4.740 -0.000 0.000 0.303 178 N C -0.595 174.654 175.510 -0.435 0.000 1.103 178 N CA -0.518 52.124 53.050 -0.679 0.000 0.848 178 N CB 1.737 39.180 38.487 -1.741 0.000 1.235 178 N HN 0.763 nan 8.380 nan 0.000 0.496 179 G N -0.704 107.984 108.800 -0.186 0.000 2.668 179 G HA2 0.612 4.572 3.960 -0.000 0.000 0.284 179 G HA3 0.612 4.572 3.960 -0.000 0.000 0.284 179 G C -1.500 173.509 174.900 0.183 0.000 1.456 179 G CA -0.584 44.558 45.100 0.071 0.000 1.214 179 G HN 0.617 nan 8.290 nan 0.000 0.568 180 A N 3.913 126.912 122.820 0.299 0.000 2.815 180 A HA 0.666 4.986 4.320 -0.000 0.000 0.318 180 A C 0.372 178.103 177.584 0.245 0.000 1.186 180 A CA -0.513 51.654 52.037 0.216 0.000 0.754 180 A CB -0.040 19.061 19.000 0.168 0.000 1.151 180 A HN 0.699 nan 8.150 nan 0.000 0.452 181 I N 1.030 121.725 120.570 0.208 0.000 3.161 181 I HA 0.283 4.453 4.170 -0.000 0.000 0.284 181 I C 0.875 177.118 176.117 0.209 0.000 1.252 181 I CA 0.577 62.024 61.300 0.246 0.000 1.374 181 I CB 0.879 39.008 38.000 0.215 0.000 1.359 181 I HN 0.666 nan 8.210 nan 0.000 0.606 182 A N 4.541 127.504 122.820 0.238 0.000 2.500 182 A HA 0.528 4.848 4.320 -0.000 0.000 0.291 182 A C -1.298 176.368 177.584 0.137 0.000 1.048 182 A CA -0.645 51.456 52.037 0.107 0.000 0.791 182 A CB 0.524 19.649 19.000 0.208 0.000 1.309 182 A HN 0.745 nan 8.150 nan 0.000 0.397 183 W N 1.666 123.029 121.300 0.105 0.000 2.703 183 W HA 0.898 5.558 4.660 -0.000 0.000 0.359 183 W C -0.226 176.331 176.519 0.064 0.000 1.168 183 W CA -1.157 56.233 57.345 0.076 0.000 1.177 183 W CB 1.204 30.715 29.460 0.084 0.000 1.434 183 W HN 1.165 nan 8.180 nan 0.000 0.618 184 S N 0.673 116.681 115.700 0.513 0.000 2.570 184 S HA 0.176 4.646 4.470 -0.000 0.000 0.286 184 S C -0.423 174.294 174.600 0.195 0.000 1.143 184 S CA -0.575 57.806 58.200 0.303 0.000 0.921 184 S CB 0.315 63.599 63.200 0.140 0.000 1.108 184 S HN 0.760 nan 8.310 nan 0.000 0.456 185 N N 3.741 122.510 118.700 0.115 0.000 2.238 185 N HA 0.037 4.777 4.740 -0.000 0.000 0.222 185 N C 0.030 175.515 175.510 -0.041 0.000 1.133 185 N CA -0.394 52.676 53.050 0.034 0.000 0.854 185 N CB 0.335 38.835 38.487 0.023 0.000 1.041 185 N HN 0.701 nan 8.380 nan 0.000 0.510 186 Q N 2.389 122.099 119.800 -0.151 0.000 2.307 186 Q HA 0.048 4.388 4.340 -0.000 0.000 0.261 186 Q C 0.741 176.695 176.000 -0.077 0.000 1.051 186 Q CA 0.083 55.746 55.803 -0.233 0.000 0.911 186 Q CB 0.651 28.999 28.738 -0.650 0.000 1.227 186 Q HN 0.382 nan 8.270 nan 0.000 0.418 187 T N 0.916 115.459 114.554 -0.018 0.000 1.627 187 T HA -0.352 3.998 4.350 -0.000 0.000 0.096 187 T C 0.718 175.472 174.700 0.090 0.000 1.906 187 T CA 1.581 63.702 62.100 0.035 0.000 0.809 187 T CB -1.098 67.794 68.868 0.040 0.000 0.797 187 T HN 0.571 nan 8.240 nan 0.000 0.387 188 S N 1.175 116.954 115.700 0.133 0.000 2.404 188 S HA 0.555 5.025 4.470 -0.000 0.000 0.309 188 S C -1.483 173.295 174.600 0.298 0.000 1.076 188 S CA -0.881 57.411 58.200 0.153 0.000 1.095 188 S CB -0.931 62.325 63.200 0.093 0.000 0.972 188 S HN 0.447 nan 8.310 nan 0.000 0.484 189 F N 3.423 123.368 119.950 -0.008 0.000 2.745 189 F HA 0.319 4.846 4.527 -0.000 0.000 0.343 189 F C 0.317 176.094 175.800 -0.037 0.000 1.196 189 F CA -0.507 57.480 58.000 -0.021 0.000 1.021 189 F CB 1.971 40.963 39.000 -0.013 0.000 1.297 189 F HN 0.444 nan 8.300 nan 0.000 0.486 190 T N 3.262 117.727 114.554 -0.148 0.000 2.882 190 T HA 0.177 4.527 4.350 -0.000 0.000 0.287 190 T C 1.269 175.843 174.700 -0.209 0.000 0.992 190 T CA -0.402 61.618 62.100 -0.132 0.000 1.076 190 T CB 0.636 69.427 68.868 -0.128 0.000 0.961 190 T HN 0.807 nan 8.240 nan 0.000 0.490 191 C N 3.707 122.897 119.300 -0.184 0.000 2.388 191 C HA -0.072 4.388 4.460 -0.000 0.000 0.299 191 C C 2.477 177.275 174.990 -0.321 0.000 1.390 191 C CA 0.095 58.919 59.018 -0.323 0.000 1.808 191 C CB -1.273 26.296 27.740 -0.286 0.000 1.831 191 C HN 0.801 nan 8.230 nan 0.000 0.548 192 Q N 0.784 120.446 119.800 -0.230 0.000 2.435 192 Q HA -0.028 4.312 4.340 -0.000 0.000 0.207 192 Q C 1.229 177.105 176.000 -0.208 0.000 0.956 192 Q CA 0.999 56.691 55.803 -0.183 0.000 0.917 192 Q CB -0.356 28.291 28.738 -0.151 0.000 0.997 192 Q HN 0.734 nan 8.270 nan 0.000 0.497 193 D N 0.264 120.478 120.400 -0.310 0.000 2.269 193 D HA -0.013 4.627 4.640 -0.000 0.000 0.220 193 D C 1.927 178.105 176.300 -0.203 0.000 0.962 193 D CA 0.029 53.817 54.000 -0.353 0.000 0.884 193 D CB 0.081 40.403 40.800 -0.796 0.000 1.023 193 D HN 0.132 nan 8.370 nan 0.000 0.484 194 I N 1.176 121.625 120.570 -0.201 0.000 2.045 194 I HA -0.191 3.979 4.170 -0.000 0.000 0.233 194 I C 1.085 177.218 176.117 0.027 0.000 1.048 194 I CA 1.293 62.540 61.300 -0.088 0.000 1.313 194 I CB -0.541 37.306 38.000 -0.256 0.000 1.043 194 I HN -0.136 nan 8.210 nan 0.000 0.393 195 F N 2.195 122.084 119.950 -0.102 0.000 2.660 195 F HA -0.028 4.499 4.527 -0.000 0.000 0.342 195 F C 1.938 177.661 175.800 -0.128 0.000 1.222 195 F CA -0.147 57.761 58.000 -0.153 0.000 1.396 195 F CB -0.778 38.032 39.000 -0.317 0.000 1.466 195 F HN 0.246 nan 8.300 nan 0.000 0.588 196 K N 1.576 122.022 120.400 0.076 0.000 2.192 196 K HA -0.262 4.058 4.320 -0.000 0.000 0.214 196 K C -0.144 176.461 176.600 0.009 0.000 1.046 196 K CA 1.884 58.181 56.287 0.016 0.000 0.937 196 K CB 0.034 32.545 32.500 0.018 0.000 0.734 196 K HN 0.478 nan 8.250 nan 0.000 0.473 197 E N -0.081 120.131 120.200 0.019 0.000 2.432 197 E HA 0.143 4.493 4.350 -0.000 0.000 0.272 197 E C -1.121 175.481 176.600 0.003 0.000 0.937 197 E CA -0.432 55.970 56.400 0.004 0.000 0.812 197 E CB 1.947 31.649 29.700 0.004 0.000 1.377 197 E HN 0.395 nan 8.360 nan 0.000 0.399 204 A N 0.694 123.522 122.820 0.014 0.000 1.375 204 A HA -0.075 4.245 4.320 -0.000 0.000 0.205 204 A C -0.303 177.261 177.584 -0.032 0.000 1.112 204 A CA 1.116 53.148 52.037 -0.008 0.000 0.710 204 A CB -1.048 18.028 19.000 0.127 0.000 1.151 204 A HN 0.553 nan 8.150 nan 0.000 0.152 205 T N 4.220 118.714 114.554 -0.100 0.000 3.466 205 T HA 0.436 4.786 4.350 -0.000 0.000 0.297 205 T C -0.327 174.320 174.700 -0.089 0.000 1.640 205 T CA -0.187 61.858 62.100 -0.093 0.000 1.631 205 T CB -0.278 68.540 68.868 -0.084 0.000 0.928 205 T HN 0.510 nan 8.240 nan 0.000 0.688 206 Y N 2.537 122.708 120.300 -0.215 0.000 2.916 206 Y HA 0.058 4.608 4.550 -0.000 0.000 0.344 206 Y C -1.785 174.085 175.900 -0.049 0.000 1.282 206 Y CA -1.559 56.471 58.100 -0.116 0.000 1.604 206 Y CB -0.563 37.838 38.460 -0.097 0.000 1.207 206 Y HN 0.332 nan 8.280 nan 0.000 0.561 207 P HA -0.076 nan 4.420 nan 0.000 0.262 207 P C 0.586 177.942 177.300 0.092 0.000 1.182 207 P CA 0.272 63.397 63.100 0.041 0.000 0.761 207 P CB 0.839 32.543 31.700 0.007 0.000 0.795 208 S N 1.908 117.654 115.700 0.076 0.000 2.653 208 S HA -0.052 4.418 4.470 -0.000 0.000 0.233 208 S C 0.843 175.485 174.600 0.070 0.000 0.970 208 S CA 0.170 58.422 58.200 0.087 0.000 0.947 208 S CB -0.633 62.608 63.200 0.068 0.000 0.771 208 S HN 0.470 nan 8.310 nan 0.000 0.538 209 S N 1.692 117.428 115.700 0.061 0.000 2.422 209 S HA 0.183 4.653 4.470 -0.000 0.000 0.283 209 S C -0.480 174.156 174.600 0.060 0.000 1.163 209 S CA -0.720 57.509 58.200 0.049 0.000 1.054 209 S CB 0.328 63.548 63.200 0.034 0.000 0.967 209 S HN 0.486 nan 8.310 nan 0.000 0.499 210 D N 3.957 124.389 120.400 0.052 0.000 2.451 210 D HA 0.045 4.685 4.640 -0.000 0.000 0.254 210 D C 0.600 176.929 176.300 0.048 0.000 1.204 210 D CA 0.008 54.039 54.000 0.052 0.000 0.896 210 D CB 0.445 41.269 40.800 0.040 0.000 1.136 210 D HN 0.467 nan 8.370 nan 0.000 0.499 211 V N 3.571 123.520 119.914 0.058 0.000 2.681 211 V HA 0.149 4.269 4.120 -0.000 0.000 0.306 211 V C -1.787 174.329 176.094 0.037 0.000 1.077 211 V CA -1.446 60.886 62.300 0.052 0.000 1.224 211 V CB -0.350 31.511 31.823 0.063 0.000 0.879 211 V HN 0.554 nan 8.190 nan 0.000 0.494 212 P HA 0.016 nan 4.420 nan 0.000 0.266 212 P C 0.657 177.970 177.300 0.022 0.000 1.180 212 P CA -0.155 62.959 63.100 0.023 0.000 0.765 212 P CB 0.074 31.786 31.700 0.019 0.000 0.806 213 C N 0.000 119.311 119.300 0.018 0.000 2.653 213 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 213 C CA 0.000 59.027 59.018 0.016 0.000 1.963 213 C CB 0.000 27.747 27.740 0.012 0.000 2.134 213 C HN 0.000 nan 8.230 nan 0.000 0.568