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 2xqy_1_G DATA FIRST_RESID 1 DATA SEQUENCE QVQLQQPGAE LVKPGASVKM ScKASGYSFT SYWMNWVKQR PGRGLEWIGR DATA SEQUENCE IPSDNETHYN QDFKDKVTLT VDKSSSTVYI QLTSEDSAVY YcGRLGYVYF DATA SEQUENCE DYWGQGTTLT VSSAKTTAPS VYPLAPVCGX XTGSSVTLGc LVKGYFPEPV DATA SEQUENCE TLTWNSGSLS SGVHTFPAVL QSDLYTLSSS VTVTSSTWPS QSITcNVAHP DATA SEQUENCE ASSTKVDKKI EPR 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 0.000 175.950 176.000 -0.083 0.000 1.003 1 Q CA 0.000 55.785 55.803 -0.029 0.000 1.022 1 Q CB 0.000 28.739 28.738 0.001 0.000 1.108 2 V N 3.954 123.742 119.914 -0.211 0.000 2.493 2 V HA 0.065 4.183 4.120 -0.003 0.000 0.292 2 V C -0.100 175.867 176.094 -0.212 0.000 1.016 2 V CA 0.744 62.822 62.300 -0.370 0.000 1.097 2 V CB 0.925 32.045 31.823 -1.172 0.000 0.947 2 V HN 0.655 nan 8.190 nan 0.000 0.479 3 Q N 4.729 124.478 119.800 -0.084 0.000 2.323 3 Q HA 0.609 4.947 4.340 -0.003 0.000 0.271 3 Q C -1.336 174.668 176.000 0.006 0.000 1.048 3 Q CA -0.652 55.140 55.803 -0.018 0.000 0.792 3 Q CB 2.698 31.425 28.738 -0.017 0.000 1.280 3 Q HN 0.637 nan 8.270 nan 0.000 0.441 4 L N 2.715 123.958 121.223 0.033 0.000 2.294 4 L HA 0.434 4.772 4.340 -0.003 0.000 0.283 4 L C -0.524 176.356 176.870 0.018 0.000 1.015 4 L CA -0.499 54.353 54.840 0.021 0.000 0.831 4 L CB 1.413 43.484 42.059 0.020 0.000 1.217 4 L HN 0.468 nan 8.230 nan 0.000 0.420 5 Q N 3.682 123.476 119.800 -0.011 0.000 2.340 5 Q HA 0.381 4.720 4.340 -0.003 0.000 0.259 5 Q C -0.989 175.012 176.000 0.001 0.000 0.964 5 Q CA -0.318 55.482 55.803 -0.004 0.000 0.900 5 Q CB 2.003 30.727 28.738 -0.023 0.000 1.228 5 Q HN 0.513 nan 8.270 nan 0.000 0.449 6 Q N 2.974 122.792 119.800 0.030 0.000 2.337 6 Q HA 0.440 4.779 4.340 -0.003 0.000 0.266 6 Q C -2.312 173.712 176.000 0.041 0.000 1.023 6 Q CA -2.221 53.615 55.803 0.056 0.000 0.829 6 Q CB 1.498 30.291 28.738 0.092 0.000 1.306 6 Q HN 0.381 nan 8.270 nan 0.000 0.449 7 P HA -0.040 nan 4.420 nan 0.000 0.266 7 P C 0.648 177.952 177.300 0.006 0.000 1.195 7 P CA 0.150 63.258 63.100 0.013 0.000 0.768 7 P CB 0.616 32.324 31.700 0.013 0.000 0.838 8 G N 1.435 110.222 108.800 -0.022 0.000 2.432 8 G HA2 0.147 4.105 3.960 -0.003 0.000 0.219 8 G HA3 0.147 4.105 3.960 -0.003 0.000 0.219 8 G C 0.327 175.197 174.900 -0.050 0.000 1.135 8 G CA 0.880 45.959 45.100 -0.037 0.000 0.767 8 G HN 0.806 nan 8.290 nan 0.000 0.550 9 A N -0.726 122.056 122.820 -0.063 0.000 2.549 9 A HA 0.715 5.033 4.320 -0.003 0.000 0.297 9 A C -1.486 176.062 177.584 -0.059 0.000 1.061 9 A CA -0.626 51.364 52.037 -0.078 0.000 0.690 9 A CB 1.758 20.674 19.000 -0.141 0.000 1.287 9 A HN -0.005 nan 8.150 nan 0.000 0.402 10 E N 0.942 121.112 120.200 -0.049 0.000 2.241 10 E HA 0.416 4.764 4.350 -0.003 0.000 0.263 10 E C -1.807 174.771 176.600 -0.037 0.000 0.882 10 E CA -0.547 55.828 56.400 -0.042 0.000 0.769 10 E CB 2.173 31.848 29.700 -0.042 0.000 1.185 10 E HN 0.543 nan 8.360 nan 0.000 0.415 11 L N 3.667 124.875 121.223 -0.025 0.000 2.280 11 L HA 0.483 4.822 4.340 -0.003 0.000 0.287 11 L C -1.291 175.596 176.870 0.028 0.000 1.023 11 L CA -0.564 54.281 54.840 0.007 0.000 0.819 11 L CB 1.253 43.331 42.059 0.032 0.000 1.212 11 L HN 0.246 nan 8.230 nan 0.000 0.420 12 V N 4.421 124.358 119.914 0.038 0.000 2.841 12 V HA 0.467 4.586 4.120 -0.003 0.000 0.310 12 V C -0.228 175.895 176.094 0.049 0.000 1.090 12 V CA -1.128 61.189 62.300 0.029 0.000 0.930 12 V CB 2.114 33.936 31.823 -0.001 0.000 1.014 12 V HN 0.624 nan 8.190 nan 0.000 0.425 13 K N 3.846 124.271 120.400 0.041 0.000 2.237 13 K HA 0.329 4.648 4.320 -0.003 0.000 0.270 13 K C -2.456 174.164 176.600 0.033 0.000 1.015 13 K CA -1.400 54.913 56.287 0.043 0.000 0.949 13 K CB 0.559 33.078 32.500 0.032 0.000 0.976 13 K HN 0.405 nan 8.250 nan 0.000 0.472 14 P HA -0.111 nan 4.420 nan 0.000 0.264 14 P C 0.632 177.942 177.300 0.016 0.000 1.183 14 P CA 0.788 63.906 63.100 0.029 0.000 0.763 14 P CB 0.540 32.259 31.700 0.031 0.000 0.807 15 G N 1.270 110.076 108.800 0.011 0.000 2.241 15 G HA2 -0.179 3.780 3.960 -0.003 0.000 0.244 15 G HA3 -0.179 3.780 3.960 -0.003 0.000 0.244 15 G C 0.438 175.335 174.900 -0.004 0.000 0.998 15 G CA 0.206 45.308 45.100 0.003 0.000 0.621 15 G HN 0.881 nan 8.290 nan 0.000 0.519 16 A N -0.076 122.741 122.820 -0.004 0.000 2.249 16 A HA 0.863 5.181 4.320 -0.003 0.000 0.281 16 A C 0.734 178.303 177.584 -0.025 0.000 1.127 16 A CA 0.918 52.947 52.037 -0.013 0.000 0.833 16 A CB 0.684 19.678 19.000 -0.009 0.000 1.140 16 A HN 1.042 nan 8.150 nan 0.000 0.502 17 S N -1.992 113.686 115.700 -0.037 0.000 2.681 17 S HA 0.655 5.124 4.470 -0.003 0.000 0.299 17 S C -0.761 173.799 174.600 -0.067 0.000 1.113 17 S CA -0.504 57.663 58.200 -0.055 0.000 1.013 17 S CB 1.627 64.790 63.200 -0.061 0.000 1.076 17 S HN 1.007 nan 8.310 nan 0.000 0.534 18 V N 1.149 121.005 119.914 -0.097 0.000 2.925 18 V HA 0.649 4.767 4.120 -0.003 0.000 0.311 18 V C -1.455 174.554 176.094 -0.141 0.000 1.104 18 V CA -0.726 61.506 62.300 -0.113 0.000 0.954 18 V CB 2.141 33.886 31.823 -0.130 0.000 1.022 18 V HN 0.828 nan 8.190 nan 0.000 0.427 19 K N 5.688 126.017 120.400 -0.119 0.000 2.502 19 K HA 0.654 4.973 4.320 -0.003 0.000 0.254 19 K C -1.135 175.434 176.600 -0.051 0.000 0.947 19 K CA -0.536 55.687 56.287 -0.107 0.000 0.834 19 K CB 1.498 33.933 32.500 -0.109 0.000 1.112 19 K HN 0.745 nan 8.250 nan 0.000 0.427 20 M N 2.188 121.727 119.600 -0.103 0.000 2.472 20 M HA 0.312 4.790 4.480 -0.003 0.000 0.331 20 M C -0.262 176.116 176.300 0.130 0.000 1.170 20 M CA -0.713 54.567 55.300 -0.033 0.000 1.009 20 M CB 2.108 34.617 32.600 -0.151 0.000 1.672 20 M HN 0.642 nan 8.290 nan 0.000 0.453 21 S N 0.636 116.460 115.700 0.207 0.000 2.566 21 S HA 0.706 5.174 4.470 -0.003 0.000 0.298 21 S C -1.058 173.657 174.600 0.192 0.000 1.083 21 S CA -0.893 57.386 58.200 0.131 0.000 0.978 21 S CB 1.985 65.195 63.200 0.018 0.000 1.073 21 S HN 0.902 nan 8.310 nan 0.000 0.491 22 c N 2.947 121.590 118.600 0.071 0.000 2.478 22 c HA 0.610 5.178 4.570 -0.003 0.000 0.334 22 c C -0.459 173.566 174.090 -0.108 0.000 1.106 22 c CA -0.543 55.774 56.329 -0.020 0.000 1.363 22 c CB -0.316 42.100 42.510 -0.157 0.000 1.941 22 c HN 1.063 nan 8.230 nan 0.000 0.436 23 K N 4.494 124.825 120.400 -0.116 0.000 2.248 23 K HA 0.681 5.000 4.320 -0.003 0.000 0.281 23 K C -0.043 176.470 176.600 -0.146 0.000 1.054 23 K CA -0.036 56.148 56.287 -0.173 0.000 0.903 23 K CB 1.026 33.434 32.500 -0.153 0.000 1.077 23 K HN 0.845 nan 8.250 nan 0.000 0.474 24 A N 2.904 125.596 122.820 -0.213 0.000 2.312 24 A HA 0.589 4.908 4.320 -0.003 0.000 0.326 24 A C -0.752 176.674 177.584 -0.264 0.000 1.172 24 A CA -0.517 51.438 52.037 -0.136 0.000 0.821 24 A CB 0.921 19.941 19.000 0.033 0.000 1.166 24 A HN 0.805 nan 8.150 nan 0.000 0.493 25 S N 0.070 115.658 115.700 -0.186 0.000 2.607 25 S HA 0.750 5.218 4.470 -0.003 0.000 0.273 25 S C 0.344 174.867 174.600 -0.130 0.000 1.148 25 S CA 0.070 58.145 58.200 -0.207 0.000 0.833 25 S CB 1.186 64.300 63.200 -0.143 0.000 1.130 25 S HN 2.592 nan 8.310 nan 0.000 0.470 26 G N -0.034 108.692 108.800 -0.124 0.000 2.157 26 G HA2 -0.081 3.877 3.960 -0.003 0.000 0.239 26 G HA3 -0.081 3.877 3.960 -0.003 0.000 0.239 26 G C -0.321 174.596 174.900 0.028 0.000 0.982 26 G CA 0.793 45.864 45.100 -0.049 0.000 0.650 26 G HN 2.130 nan 8.290 nan 0.000 0.527 27 Y N -2.251 117.981 120.300 -0.113 0.000 2.713 27 Y HA 0.759 5.307 4.550 -0.003 0.000 0.335 27 Y C -0.118 175.792 175.900 0.016 0.000 1.222 27 Y CA -0.857 57.189 58.100 -0.090 0.000 1.061 27 Y CB 0.677 38.994 38.460 -0.238 0.000 1.314 27 Y HN 0.439 nan 8.280 nan 0.000 0.453 28 S N 2.271 118.085 115.700 0.191 0.000 2.437 28 S HA 0.088 4.556 4.470 -0.003 0.000 0.304 28 S C 0.624 175.327 174.600 0.171 0.000 1.167 28 S CA -0.410 57.873 58.200 0.137 0.000 1.106 28 S CB -0.746 62.564 63.200 0.183 0.000 1.099 28 S HN 0.638 nan 8.310 nan 0.000 0.524 29 F N 4.966 124.771 119.950 -0.242 0.000 2.120 29 F HA -0.135 4.391 4.527 -0.003 0.000 0.300 29 F C 2.462 178.284 175.800 0.036 0.000 1.095 29 F CA 2.292 60.143 58.000 -0.249 0.000 1.249 29 F CB -0.778 38.061 39.000 -0.269 0.000 0.995 29 F HN 0.665 nan 8.300 nan 0.000 0.480 30 T N -3.555 110.953 114.554 -0.077 0.000 3.148 30 T HA 0.051 4.400 4.350 -0.003 0.000 0.253 30 T C 1.733 176.372 174.700 -0.102 0.000 1.134 30 T CA 0.812 62.799 62.100 -0.188 0.000 1.051 30 T CB -0.373 68.437 68.868 -0.098 0.000 0.959 30 T HN 0.171 nan 8.240 nan 0.000 0.525 31 S N 0.225 115.959 115.700 0.056 0.000 2.548 31 S HA 0.298 4.766 4.470 -0.003 0.000 0.215 31 S C -0.692 173.828 174.600 -0.133 0.000 0.976 31 S CA -0.331 57.866 58.200 -0.005 0.000 0.908 31 S CB -0.150 63.063 63.200 0.023 0.000 0.781 31 S HN 0.648 nan 8.310 nan 0.000 0.519 32 Y N -0.777 119.577 120.300 0.089 0.000 2.457 32 Y HA 0.407 4.956 4.550 -0.003 0.000 0.343 32 Y C -0.688 175.214 175.900 0.003 0.000 0.994 32 Y CA -1.889 56.294 58.100 0.138 0.000 1.031 32 Y CB 0.631 39.148 38.460 0.095 0.000 1.246 32 Y HN 0.098 nan 8.280 nan 0.000 0.449 33 W N 3.564 124.903 121.300 0.065 0.000 2.170 33 W HA 0.357 5.015 4.660 -0.003 0.000 0.342 33 W C 0.053 176.550 176.519 -0.036 0.000 1.294 33 W CA -0.149 57.187 57.345 -0.014 0.000 1.246 33 W CB 0.331 29.773 29.460 -0.030 0.000 1.156 33 W HN 0.300 nan 8.180 nan 0.000 0.572 34 M N 4.015 123.712 119.600 0.162 0.000 2.227 34 M HA 0.319 4.798 4.480 -0.003 0.000 0.335 34 M C -0.685 175.578 176.300 -0.062 0.000 1.053 34 M CA -0.334 54.955 55.300 -0.019 0.000 0.973 34 M CB 0.535 33.101 32.600 -0.056 0.000 1.623 34 M HN 0.314 nan 8.290 nan 0.000 0.434 35 N N 3.089 121.624 118.700 -0.276 0.000 2.489 35 N HA 0.413 5.151 4.740 -0.003 0.000 0.284 35 N C -1.623 173.582 175.510 -0.508 0.000 1.158 35 N CA -0.126 52.724 53.050 -0.334 0.000 0.965 35 N CB 1.091 39.218 38.487 -0.601 0.000 1.195 35 N HN 0.606 nan 8.380 nan 0.000 0.506 36 W N 0.233 121.326 121.300 -0.345 0.000 2.632 36 W HA 0.532 5.190 4.660 -0.003 0.000 0.328 36 W C -0.639 175.714 176.519 -0.277 0.000 1.044 36 W CA -0.595 56.604 57.345 -0.244 0.000 1.225 36 W CB 1.380 30.735 29.460 -0.175 0.000 1.396 36 W HN -0.027 nan 8.180 nan 0.000 0.499 37 V N 3.128 123.149 119.914 0.178 0.000 2.638 37 V HA 0.364 4.482 4.120 -0.003 0.000 0.306 37 V C -0.445 175.773 176.094 0.206 0.000 1.052 37 V CA -1.559 60.866 62.300 0.208 0.000 0.885 37 V CB 1.710 33.761 31.823 0.381 0.000 0.999 37 V HN 0.427 nan 8.190 nan 0.000 0.424 38 K N 3.906 124.323 120.400 0.029 0.000 2.185 38 K HA 0.589 4.907 4.320 -0.003 0.000 0.269 38 K C -0.745 175.845 176.600 -0.016 0.000 0.987 38 K CA -0.486 55.679 56.287 -0.202 0.000 0.865 38 K CB 1.373 33.705 32.500 -0.279 0.000 1.090 38 K HN 0.771 nan 8.250 nan 0.000 0.450 39 Q N 4.467 124.225 119.800 -0.069 0.000 2.303 39 Q HA 0.254 4.592 4.340 -0.003 0.000 0.267 39 Q C -1.230 174.755 176.000 -0.026 0.000 1.011 39 Q CA -0.728 55.097 55.803 0.038 0.000 0.740 39 Q CB 1.335 30.184 28.738 0.184 0.000 1.250 39 Q HN 0.560 nan 8.270 nan 0.000 0.458 40 R N 3.650 124.157 120.500 0.011 0.000 2.410 40 R HA 0.352 4.691 4.340 -0.003 0.000 0.288 40 R C -2.313 174.010 176.300 0.039 0.000 1.051 40 R CA -1.811 54.301 56.100 0.020 0.000 1.021 40 R CB 0.499 30.825 30.300 0.044 0.000 1.032 40 R HN 0.451 nan 8.270 nan 0.000 0.481 41 P HA -0.130 nan 4.420 nan 0.000 0.257 41 P C 0.500 177.832 177.300 0.052 0.000 1.153 41 P CA 1.235 64.364 63.100 0.048 0.000 0.762 41 P CB 0.265 32.000 31.700 0.059 0.000 0.743 42 G N 2.392 111.222 108.800 0.050 0.000 2.200 42 G HA2 -0.321 3.637 3.960 -0.003 0.000 0.267 42 G HA3 -0.321 3.637 3.960 -0.003 0.000 0.267 42 G C 0.375 175.304 174.900 0.047 0.000 0.993 42 G CA 0.254 45.383 45.100 0.047 0.000 0.701 42 G HN 0.542 nan 8.290 nan 0.000 0.524 43 R N -0.729 119.803 120.500 0.052 0.000 2.843 43 R HA 0.649 4.987 4.340 -0.003 0.000 0.232 43 R C 1.299 177.638 176.300 0.065 0.000 1.305 43 R CA -0.306 55.828 56.100 0.057 0.000 1.096 43 R CB 0.557 30.894 30.300 0.061 0.000 1.455 43 R HN 0.219 nan 8.270 nan 0.000 0.520 44 G N 0.177 109.021 108.800 0.073 0.000 2.508 44 G HA2 0.391 4.349 3.960 -0.003 0.000 0.278 44 G HA3 0.391 4.349 3.960 -0.003 0.000 0.278 44 G C -0.734 174.235 174.900 0.116 0.000 1.389 44 G CA -0.699 44.452 45.100 0.085 0.000 1.050 44 G HN 0.225 nan 8.290 nan 0.000 0.522 45 L N -0.079 121.229 121.223 0.142 0.000 2.307 45 L HA 0.449 4.787 4.340 -0.003 0.000 0.284 45 L C -0.437 176.574 176.870 0.235 0.000 1.023 45 L CA -0.412 54.548 54.840 0.200 0.000 0.810 45 L CB 1.851 44.045 42.059 0.225 0.000 1.231 45 L HN 0.512 nan 8.230 nan 0.000 0.423 46 E N 2.050 122.404 120.200 0.256 0.000 2.199 46 E HA 0.184 4.532 4.350 -0.003 0.000 0.265 46 E C -1.591 175.194 176.600 0.309 0.000 0.882 46 E CA -0.672 55.914 56.400 0.309 0.000 0.759 46 E CB 2.062 31.972 29.700 0.351 0.000 1.148 46 E HN 0.424 nan 8.360 nan 0.000 0.412 47 W N 5.116 126.526 121.300 0.183 0.000 2.311 47 W HA 0.292 4.950 4.660 -0.003 0.000 0.310 47 W C -0.151 176.395 176.519 0.046 0.000 1.274 47 W CA -0.201 57.219 57.345 0.125 0.000 1.215 47 W CB 0.433 30.008 29.460 0.191 0.000 1.227 47 W HN 0.655 nan 8.180 nan 0.000 0.523 48 I N 4.771 124.917 120.570 -0.705 0.000 2.429 48 I HA 0.311 4.479 4.170 -0.003 0.000 0.247 48 I C 1.447 176.969 176.117 -0.990 0.000 1.099 48 I CA 1.040 61.821 61.300 -0.866 0.000 1.422 48 I CB -0.490 37.058 38.000 -0.752 0.000 1.112 48 I HN 0.589 nan 8.210 nan 0.000 0.430 49 G N 0.734 108.581 108.800 -1.588 0.000 2.316 49 G HA2 0.430 4.389 3.960 -0.003 0.000 0.296 49 G HA3 0.430 4.389 3.960 -0.003 0.000 0.296 49 G C -1.586 172.935 174.900 -0.631 0.000 1.399 49 G CA -0.950 43.407 45.100 -1.239 0.000 0.833 49 G HN 0.241 nan 8.290 nan 0.000 0.565 50 R N -0.757 119.656 120.500 -0.145 0.000 2.771 50 R HA 0.889 5.227 4.340 -0.003 0.000 0.274 50 R C -0.787 175.669 176.300 0.259 0.000 0.987 50 R CA -0.945 55.258 56.100 0.172 0.000 0.908 50 R CB 2.287 32.802 30.300 0.359 0.000 1.213 50 R HN 0.767 nan 8.270 nan 0.000 0.468 51 I N 0.346 121.105 120.570 0.315 0.000 4.092 51 I HA 0.566 4.734 4.170 -0.003 0.000 0.245 51 I C -2.266 173.810 176.117 -0.069 0.000 1.044 51 I CA -2.056 59.333 61.300 0.149 0.000 1.433 51 I CB 2.932 40.963 38.000 0.052 0.000 1.312 51 I HN 0.566 nan 8.210 nan 0.000 0.417 52 P HA 0.171 nan 4.420 nan 0.000 0.373 52 P C 0.655 177.765 177.300 -0.316 0.000 1.219 52 P CA 0.334 63.160 63.100 -0.457 0.000 1.291 52 P CB 0.650 31.719 31.700 -1.053 0.000 1.527 53 S N 0.864 116.368 115.700 -0.326 0.000 2.383 53 S HA -0.115 4.354 4.470 -0.003 0.000 0.227 53 S C 1.259 175.767 174.600 -0.153 0.000 1.026 53 S CA 1.795 59.871 58.200 -0.206 0.000 0.981 53 S CB -0.948 62.131 63.200 -0.201 0.000 0.818 53 S HN 0.132 nan 8.310 nan 0.000 0.472 54 D N -1.008 119.279 120.400 -0.188 0.000 2.497 54 D HA 0.162 4.800 4.640 -0.003 0.000 0.256 54 D C -0.041 176.188 176.300 -0.119 0.000 1.273 54 D CA -0.103 53.820 54.000 -0.128 0.000 0.812 54 D CB -0.868 39.861 40.800 -0.119 0.000 1.190 54 D HN 0.225 nan 8.370 nan 0.000 0.524 55 N N 0.621 119.229 118.700 -0.153 0.000 2.878 55 N HA -0.211 4.528 4.740 -0.003 0.000 0.247 55 N C -0.195 175.249 175.510 -0.111 0.000 1.021 55 N CA 1.039 54.026 53.050 -0.106 0.000 0.873 55 N CB -1.558 36.908 38.487 -0.036 0.000 1.128 55 N HN 0.689 nan 8.380 nan 0.000 0.571 56 E N 1.344 121.439 120.200 -0.176 0.000 2.465 56 E HA 0.141 4.489 4.350 -0.003 0.000 0.260 56 E C 0.089 176.645 176.600 -0.073 0.000 0.980 56 E CA 0.578 56.906 56.400 -0.121 0.000 0.927 56 E CB 0.499 30.147 29.700 -0.087 0.000 0.934 56 E HN 0.326 nan 8.360 nan 0.000 0.459 57 T N 1.962 116.467 114.554 -0.081 0.000 2.887 57 T HA 0.395 4.743 4.350 -0.003 0.000 0.288 57 T C -0.709 173.785 174.700 -0.344 0.000 1.021 57 T CA -1.006 61.001 62.100 -0.154 0.000 1.000 57 T CB 1.327 70.028 68.868 -0.277 0.000 1.034 57 T HN 0.398 nan 8.240 nan 0.000 0.467 58 H N 1.473 120.544 119.070 0.002 0.000 2.547 58 H HA 0.399 4.953 4.556 -0.003 0.000 0.342 58 H C -1.307 173.956 175.328 -0.108 0.000 1.048 58 H CA -0.441 55.639 56.048 0.054 0.000 1.204 58 H CB 1.345 31.203 29.762 0.160 0.000 1.493 58 H HN 0.641 nan 8.280 nan 0.000 0.511 59 Y N 0.955 121.411 120.300 0.261 0.000 2.429 59 Y HA 0.072 4.620 4.550 -0.003 0.000 0.342 59 Y C 0.927 176.968 175.900 0.236 0.000 1.004 59 Y CA -0.868 57.301 58.100 0.115 0.000 1.075 59 Y CB 1.203 39.723 38.460 0.100 0.000 1.214 59 Y HN 0.552 nan 8.280 nan 0.000 0.455 60 N N 2.543 121.450 118.700 0.345 0.000 2.468 60 N HA -0.065 4.673 4.740 -0.003 0.000 0.265 60 N C 0.817 176.560 175.510 0.389 0.000 1.199 60 N CA 0.376 53.715 53.050 0.481 0.000 0.928 60 N CB 0.945 39.760 38.487 0.546 0.000 1.059 60 N HN 0.678 nan 8.380 nan 0.000 0.467 61 Q N 2.200 122.173 119.800 0.288 0.000 2.234 61 Q HA -0.140 4.198 4.340 -0.003 0.000 0.206 61 Q C 0.378 176.432 176.000 0.091 0.000 0.980 61 Q CA 1.276 57.183 55.803 0.173 0.000 0.869 61 Q CB -0.020 28.799 28.738 0.135 0.000 0.912 61 Q HN 0.654 nan 8.270 nan 0.000 0.436 62 D N -0.743 119.696 120.400 0.065 0.000 2.263 62 D HA -0.113 4.526 4.640 -0.003 0.000 0.208 62 D C 0.897 176.991 176.300 -0.344 0.000 0.971 62 D CA 0.821 54.725 54.000 -0.161 0.000 0.867 62 D CB -0.137 40.502 40.800 -0.268 0.000 0.929 62 D HN 0.280 nan 8.370 nan 0.000 0.492 63 F N 0.115 120.094 119.950 0.049 0.000 2.682 63 F HA 0.158 4.683 4.527 -0.003 0.000 0.308 63 F C 1.914 177.667 175.800 -0.079 0.000 1.093 63 F CA -0.365 57.643 58.000 0.012 0.000 1.244 63 F CB 0.206 39.233 39.000 0.046 0.000 1.052 63 F HN -0.130 nan 8.300 nan 0.000 0.573 64 K N 0.082 120.494 120.400 0.020 0.000 2.113 64 K HA -0.189 4.129 4.320 -0.003 0.000 0.208 64 K C 0.754 177.242 176.600 -0.188 0.000 1.047 64 K CA 2.255 58.439 56.287 -0.171 0.000 0.928 64 K CB -0.325 32.123 32.500 -0.087 0.000 0.716 64 K HN 0.091 nan 8.250 nan 0.000 0.446 65 D N 0.182 120.525 120.400 -0.096 0.000 2.333 65 D HA -0.038 4.601 4.640 -0.003 0.000 0.208 65 D C 1.595 177.856 176.300 -0.064 0.000 0.984 65 D CA 0.746 54.698 54.000 -0.081 0.000 0.873 65 D CB 0.307 41.074 40.800 -0.056 0.000 0.935 65 D HN 0.212 nan 8.370 nan 0.000 0.521 66 K N 0.296 120.675 120.400 -0.034 0.000 2.242 66 K HA 0.091 4.410 4.320 -0.003 0.000 0.200 66 K C 0.107 176.699 176.600 -0.014 0.000 1.050 66 K CA 0.484 56.776 56.287 0.007 0.000 0.981 66 K CB 0.557 33.113 32.500 0.094 0.000 0.795 66 K HN -0.175 nan 8.250 nan 0.000 0.477 67 V N 0.703 120.592 119.914 -0.043 0.000 2.735 67 V HA 0.446 4.565 4.120 -0.003 0.000 0.310 67 V C -1.017 175.009 176.094 -0.112 0.000 1.061 67 V CA -0.848 61.420 62.300 -0.052 0.000 0.913 67 V CB 2.133 33.980 31.823 0.040 0.000 1.005 67 V HN 0.150 nan 8.190 nan 0.000 0.428 68 T N 5.370 119.902 114.554 -0.036 0.000 2.928 68 T HA 0.590 4.938 4.350 -0.003 0.000 0.296 68 T C -0.700 174.051 174.700 0.085 0.000 1.000 68 T CA -0.388 61.745 62.100 0.055 0.000 0.989 68 T CB 1.083 69.946 68.868 -0.008 0.000 1.005 68 T HN 0.359 nan 8.240 nan 0.000 0.442 69 L N 3.804 125.153 121.223 0.210 0.000 2.307 69 L HA 0.735 5.074 4.340 -0.003 0.000 0.282 69 L C 0.774 177.718 176.870 0.123 0.000 1.051 69 L CA -0.680 54.224 54.840 0.106 0.000 0.804 69 L CB 1.303 43.404 42.059 0.069 0.000 1.197 69 L HN 0.775 nan 8.230 nan 0.000 0.431 70 T N -0.227 114.419 114.554 0.154 0.000 2.865 70 T HA 0.782 5.130 4.350 -0.003 0.000 0.294 70 T C -0.509 174.349 174.700 0.263 0.000 1.119 70 T CA -0.789 61.415 62.100 0.172 0.000 1.007 70 T CB 2.106 71.054 68.868 0.134 0.000 1.225 70 T HN 0.448 nan 8.240 nan 0.000 0.515 71 V N -1.599 118.457 119.914 0.237 0.000 2.962 71 V HA 0.826 4.944 4.120 -0.003 0.000 0.313 71 V C -1.667 174.600 176.094 0.288 0.000 1.099 71 V CA -0.868 61.601 62.300 0.282 0.000 0.971 71 V CB 2.053 34.012 31.823 0.227 0.000 1.028 71 V HN 1.022 nan 8.190 nan 0.000 0.430 72 D N 1.880 122.456 120.400 0.293 0.000 2.461 72 D HA 0.407 5.046 4.640 -0.003 0.000 0.240 72 D C 0.681 177.065 176.300 0.141 0.000 1.094 72 D CA -0.398 53.725 54.000 0.206 0.000 0.868 72 D CB 1.967 42.914 40.800 0.245 0.000 1.062 72 D HN 0.670 nan 8.370 nan 0.000 0.530 73 K N 0.760 121.268 120.400 0.180 0.000 2.103 73 K HA -0.151 4.168 4.320 -0.003 0.000 0.207 73 K C 1.911 178.522 176.600 0.019 0.000 1.048 73 K CA 1.526 57.930 56.287 0.196 0.000 0.930 73 K CB 0.115 32.711 32.500 0.161 0.000 0.716 73 K HN 0.412 nan 8.250 nan 0.000 0.444 74 S N 0.285 115.986 115.700 0.002 0.000 2.423 74 S HA -0.102 4.366 4.470 -0.003 0.000 0.231 74 S C 1.771 176.318 174.600 -0.089 0.000 1.014 74 S CA 1.428 59.608 58.200 -0.034 0.000 0.965 74 S CB -0.129 63.065 63.200 -0.010 0.000 0.785 74 S HN 0.267 nan 8.310 nan 0.000 0.495 75 S N -0.486 115.142 115.700 -0.120 0.000 2.539 75 S HA 0.368 4.836 4.470 -0.003 0.000 0.221 75 S C 0.531 174.919 174.600 -0.353 0.000 0.987 75 S CA 0.214 58.312 58.200 -0.171 0.000 0.929 75 S CB -0.274 62.872 63.200 -0.089 0.000 0.832 75 S HN 0.440 nan 8.310 nan 0.000 0.492 76 S N 1.158 116.501 115.700 -0.594 0.000 3.614 76 S HA -0.125 4.343 4.470 -0.003 0.000 0.360 76 S C -0.053 173.831 174.600 -1.195 0.000 1.023 76 S CA 1.005 58.361 58.200 -1.407 0.000 1.114 76 S CB -2.105 60.478 63.200 -1.028 0.000 0.907 76 S HN 0.791 nan 8.310 nan 0.000 0.470 77 T N 1.271 115.451 114.554 -0.624 0.000 2.807 77 T HA 0.565 4.913 4.350 -0.003 0.000 0.279 77 T C 0.120 174.719 174.700 -0.168 0.000 0.993 77 T CA -0.548 61.318 62.100 -0.391 0.000 0.970 77 T CB 1.780 70.374 68.868 -0.457 0.000 0.950 77 T HN 0.078 nan 8.240 nan 0.000 0.441 78 V N 3.902 123.761 119.914 -0.092 0.000 2.435 78 V HA 0.493 4.611 4.120 -0.003 0.000 0.290 78 V C -1.102 175.006 176.094 0.023 0.000 1.030 78 V CA -0.818 61.550 62.300 0.114 0.000 0.881 78 V CB 0.721 32.702 31.823 0.263 0.000 0.983 78 V HN 0.787 nan 8.190 nan 0.000 0.445 79 Y N 3.996 124.459 120.300 0.271 0.000 2.468 79 Y HA 0.681 5.229 4.550 -0.003 0.000 0.342 79 Y C -0.022 175.806 175.900 -0.119 0.000 1.021 79 Y CA -0.818 57.346 58.100 0.108 0.000 1.079 79 Y CB 1.992 40.463 38.460 0.018 0.000 1.226 79 Y HN 0.524 nan 8.280 nan 0.000 0.460 80 I N 2.717 123.082 120.570 -0.341 0.000 2.436 80 I HA 0.335 4.504 4.170 -0.003 0.000 0.289 80 I C -1.129 174.759 176.117 -0.382 0.000 1.010 80 I CA -0.548 60.369 61.300 -0.639 0.000 1.098 80 I CB 1.320 38.411 38.000 -1.515 0.000 1.266 80 I HN 0.605 nan 8.210 nan 0.000 0.434 81 Q N 7.572 127.222 119.800 -0.250 0.000 2.301 81 Q HA 0.727 5.065 4.340 -0.003 0.000 0.267 81 Q C -2.005 173.882 176.000 -0.188 0.000 1.035 81 Q CA -0.758 54.929 55.803 -0.192 0.000 0.856 81 Q CB 2.309 30.971 28.738 -0.126 0.000 1.337 81 Q HN 0.746 nan 8.270 nan 0.000 0.450 82 L N 1.477 122.700 121.223 -0.000 0.000 2.643 82 L HA 0.339 4.678 4.340 -0.003 0.000 0.257 82 L C -0.659 176.227 176.870 0.027 0.000 0.922 82 L CA -0.547 54.301 54.840 0.014 0.000 0.909 82 L CB 2.448 44.511 42.059 0.007 0.000 1.424 82 L HN 0.848 nan 8.230 nan 0.000 0.422 83 T N -3.035 111.544 114.554 0.041 0.000 2.926 83 T HA 0.350 4.698 4.350 -0.003 0.000 0.289 83 T C 1.001 175.740 174.700 0.065 0.000 1.054 83 T CA 0.017 62.144 62.100 0.046 0.000 1.015 83 T CB 1.716 70.607 68.868 0.038 0.000 1.167 83 T HN 0.606 nan 8.240 nan 0.000 0.526 84 S N -0.195 115.544 115.700 0.065 0.000 2.442 84 S HA -0.120 4.348 4.470 -0.003 0.000 0.236 84 S C 1.483 176.133 174.600 0.085 0.000 1.007 84 S CA 0.664 58.911 58.200 0.079 0.000 0.965 84 S CB -0.669 62.574 63.200 0.072 0.000 0.773 84 S HN 0.708 nan 8.310 nan 0.000 0.504 85 E N 1.584 121.830 120.200 0.076 0.000 2.265 85 E HA -0.115 4.233 4.350 -0.003 0.000 0.196 85 E C 0.975 177.647 176.600 0.120 0.000 0.996 85 E CA 0.944 57.393 56.400 0.082 0.000 0.832 85 E CB -0.287 29.450 29.700 0.061 0.000 0.756 85 E HN 0.667 nan 8.360 nan 0.000 0.491 86 D N 0.115 120.598 120.400 0.138 0.000 2.333 86 D HA 0.007 4.645 4.640 -0.003 0.000 0.208 86 D C 0.186 176.639 176.300 0.254 0.000 0.984 86 D CA 0.175 54.303 54.000 0.214 0.000 0.873 86 D CB 0.176 41.074 40.800 0.164 0.000 0.935 86 D HN -0.116 nan 8.370 nan 0.000 0.521 87 S N 0.738 116.541 115.700 0.171 0.000 2.515 87 S HA 0.420 4.888 4.470 -0.003 0.000 0.285 87 S C 0.299 174.977 174.600 0.130 0.000 1.265 87 S CA -0.189 58.106 58.200 0.158 0.000 1.079 87 S CB 0.886 64.158 63.200 0.119 0.000 0.877 87 S HN 0.360 nan 8.310 nan 0.000 0.493 88 A N 3.067 125.961 122.820 0.124 0.000 2.522 88 A HA 0.544 4.863 4.320 -0.003 0.000 0.291 88 A C -1.189 176.356 177.584 -0.065 0.000 1.039 88 A CA -0.797 51.214 52.037 -0.043 0.000 0.643 88 A CB 0.505 19.347 19.000 -0.263 0.000 1.310 88 A HN 0.519 nan 8.150 nan 0.000 0.436 89 V N 0.991 120.795 119.914 -0.182 0.000 2.461 89 V HA 0.388 4.506 4.120 -0.003 0.000 0.275 89 V C -1.011 174.831 176.094 -0.420 0.000 1.047 89 V CA 0.209 62.357 62.300 -0.253 0.000 0.955 89 V CB 0.396 32.014 31.823 -0.342 0.000 0.988 89 V HN 0.640 nan 8.190 nan 0.000 0.471 90 Y N 4.355 124.563 120.300 -0.153 0.000 2.334 90 Y HA 0.532 5.081 4.550 -0.002 0.000 0.336 90 Y C -0.333 175.599 175.900 0.054 0.000 0.960 90 Y CA -0.518 57.609 58.100 0.045 0.000 1.164 90 Y CB 1.070 39.609 38.460 0.133 0.000 1.155 90 Y HN 0.531 nan 8.280 nan 0.000 0.478 91 Y N 2.210 122.720 120.300 0.351 0.000 2.342 91 Y HA 0.415 4.963 4.550 -0.003 0.000 0.334 91 Y C 0.498 176.334 175.900 -0.107 0.000 1.067 91 Y CA -1.476 56.756 58.100 0.220 0.000 1.128 91 Y CB 0.892 39.601 38.460 0.415 0.000 1.200 91 Y HN 0.671 nan 8.280 nan 0.000 0.464 92 c N 0.857 119.244 118.600 -0.356 0.000 2.463 92 c HA 0.952 5.521 4.570 -0.003 0.000 0.380 92 c C 0.629 174.414 174.090 -0.508 0.000 1.264 92 c CA -0.601 55.212 56.329 -0.860 0.000 2.161 92 c CB 0.049 41.833 42.510 -1.210 0.000 2.515 92 c HN 1.066 nan 8.230 nan 0.000 0.565 93 G N 3.045 111.414 108.800 -0.719 0.000 2.739 93 G HA2 0.517 4.476 3.960 -0.003 0.000 0.291 93 G HA3 0.517 4.476 3.960 -0.003 0.000 0.291 93 G C -0.905 173.637 174.900 -0.595 0.000 1.478 93 G CA -0.725 43.840 45.100 -0.893 0.000 1.062 93 G HN 1.076 nan 8.290 nan 0.000 0.532 94 R N 2.241 122.523 120.500 -0.362 0.000 2.489 94 R HA 0.216 4.555 4.340 -0.003 0.000 0.287 94 R C -0.387 175.859 176.300 -0.089 0.000 1.053 94 R CA -0.624 55.356 56.100 -0.198 0.000 1.036 94 R CB 0.581 30.729 30.300 -0.253 0.000 0.966 94 R HN 0.376 nan 8.270 nan 0.000 0.432 95 L N 4.955 126.197 121.223 0.031 0.000 2.369 95 L HA 0.276 4.614 4.340 -0.003 0.000 0.279 95 L C 0.370 177.358 176.870 0.196 0.000 1.108 95 L CA 0.538 55.445 54.840 0.110 0.000 0.852 95 L CB 0.946 43.019 42.059 0.024 0.000 1.169 95 L HN 0.774 nan 8.230 nan 0.000 0.452 96 G N 3.666 112.562 108.800 0.161 0.000 2.606 96 G HA2 -0.016 3.942 3.960 -0.003 0.000 0.252 96 G HA3 -0.016 3.942 3.960 -0.003 0.000 0.252 96 G C 0.456 175.535 174.900 0.298 0.000 1.206 96 G CA -0.210 45.038 45.100 0.246 0.000 0.861 96 G HN 0.783 nan 8.290 nan 0.000 0.561 97 Y N -0.165 120.204 120.300 0.115 0.000 2.497 97 Y HA -0.107 4.441 4.550 -0.003 0.000 0.292 97 Y C 2.717 178.729 175.900 0.187 0.000 1.137 97 Y CA 0.463 58.621 58.100 0.098 0.000 1.285 97 Y CB 0.282 38.791 38.460 0.080 0.000 0.991 97 Y HN 0.329 nan 8.280 nan 0.000 0.556 98 V N -3.829 116.255 119.914 0.283 0.000 3.380 98 V HA -0.072 4.046 4.120 -0.003 0.000 0.268 98 V C -0.294 175.957 176.094 0.261 0.000 1.168 98 V CA 0.416 62.844 62.300 0.213 0.000 1.156 98 V CB -1.377 30.513 31.823 0.112 0.000 0.785 98 V HN 0.485 nan 8.190 nan 0.000 0.487 99 Y N -0.430 119.888 120.300 0.031 0.000 3.038 99 Y HA -0.124 4.425 4.550 -0.003 0.000 0.140 99 Y C -0.560 175.281 175.900 -0.097 0.000 2.014 99 Y CA -0.170 57.916 58.100 -0.024 0.000 1.080 99 Y CB -2.069 36.335 38.460 -0.093 0.000 1.603 99 Y HN 0.405 nan 8.280 nan 0.000 0.364 100 F N 0.953 120.882 119.950 -0.036 0.000 2.430 100 F HA 0.345 4.870 4.527 -0.003 0.000 0.362 100 F C 0.729 176.487 175.800 -0.071 0.000 1.103 100 F CA -2.080 55.818 58.000 -0.170 0.000 1.045 100 F CB 0.766 39.499 39.000 -0.445 0.000 1.276 100 F HN 0.169 nan 8.300 nan 0.000 0.444 101 D N 0.401 120.828 120.400 0.045 0.000 2.305 101 D HA -0.031 4.608 4.640 -0.003 0.000 0.206 101 D C -0.235 175.920 176.300 -0.242 0.000 0.974 101 D CA 0.825 54.786 54.000 -0.064 0.000 0.871 101 D CB -0.073 40.684 40.800 -0.072 0.000 0.947 101 D HN 0.342 nan 8.370 nan 0.000 0.516 102 Y N -1.472 118.797 120.300 -0.051 0.000 2.477 102 Y HA 0.468 5.016 4.550 -0.003 0.000 0.347 102 Y C -1.078 174.780 175.900 -0.070 0.000 0.981 102 Y CA -1.184 56.913 58.100 -0.005 0.000 1.033 102 Y CB 1.724 40.114 38.460 -0.117 0.000 1.245 102 Y HN -0.240 nan 8.280 nan 0.000 0.455 103 W N 0.871 122.222 121.300 0.085 0.000 2.915 103 W HA 0.663 5.322 4.660 -0.001 0.000 0.337 103 W C 0.233 176.780 176.519 0.046 0.000 1.102 103 W CA -1.144 56.211 57.345 0.015 0.000 1.224 103 W CB 1.711 31.132 29.460 -0.065 0.000 1.416 103 W HN 0.712 nan 8.180 nan 0.000 0.503 104 G N 1.250 110.211 108.800 0.268 0.000 2.634 104 G HA2 0.087 4.046 3.960 -0.003 0.000 0.255 104 G HA3 0.087 4.046 3.960 -0.003 0.000 0.255 104 G C 0.492 175.600 174.900 0.347 0.000 1.205 104 G CA -0.315 44.920 45.100 0.224 0.000 0.884 104 G HN 0.495 nan 8.290 nan 0.000 0.549 105 Q N -0.144 119.801 119.800 0.241 0.000 2.369 105 Q HA 0.114 4.452 4.340 -0.003 0.000 0.206 105 Q C 1.376 177.538 176.000 0.270 0.000 0.963 105 Q CA 1.000 56.951 55.803 0.247 0.000 0.894 105 Q CB -0.147 28.667 28.738 0.127 0.000 0.965 105 Q HN 1.204 nan 8.270 nan 0.000 0.475 106 G N 0.554 109.460 108.800 0.177 0.000 2.785 106 G HA2 -0.168 3.791 3.960 -0.003 0.000 0.686 106 G HA3 -0.168 3.791 3.960 -0.003 0.000 0.686 106 G C -0.652 174.217 174.900 -0.051 0.000 1.155 106 G CA -0.357 44.658 45.100 -0.142 0.000 0.760 106 G HN 0.052 nan 8.290 nan 0.000 0.624 107 T N 2.424 116.982 114.554 0.007 0.000 2.749 107 T HA 0.578 4.926 4.350 -0.003 0.000 0.287 107 T C 0.701 175.421 174.700 0.033 0.000 0.970 107 T CA 0.096 62.223 62.100 0.044 0.000 0.980 107 T CB 1.122 70.054 68.868 0.107 0.000 0.924 107 T HN 0.751 nan 8.240 nan 0.000 0.456 108 T N 4.696 119.245 114.554 -0.010 0.000 2.738 108 T HA 0.248 4.596 4.350 -0.003 0.000 0.294 108 T C 0.030 174.744 174.700 0.023 0.000 0.914 108 T CA -0.504 61.593 62.100 -0.006 0.000 1.052 108 T CB -0.094 68.741 68.868 -0.054 0.000 0.897 108 T HN 0.294 nan 8.240 nan 0.000 0.522 109 L N 4.936 126.223 121.223 0.107 0.000 2.265 109 L HA 0.428 4.766 4.340 -0.003 0.000 0.288 109 L C -0.015 176.897 176.870 0.070 0.000 1.058 109 L CA 0.236 55.128 54.840 0.086 0.000 0.809 109 L CB 0.778 42.916 42.059 0.131 0.000 1.179 109 L HN 0.483 nan 8.230 nan 0.000 0.429 110 T N 5.018 119.584 114.554 0.020 0.000 2.772 110 T HA 0.410 4.759 4.350 -0.003 0.000 0.288 110 T C -0.403 174.340 174.700 0.071 0.000 0.994 110 T CA -0.378 61.741 62.100 0.032 0.000 0.951 110 T CB 1.064 69.891 68.868 -0.069 0.000 0.933 110 T HN 0.325 nan 8.240 nan 0.000 0.447 111 V N 3.851 123.825 119.914 0.099 0.000 2.353 111 V HA 0.646 4.764 4.120 -0.003 0.000 0.264 111 V C 0.296 176.469 176.094 0.132 0.000 1.049 111 V CA -0.163 62.195 62.300 0.097 0.000 0.896 111 V CB 0.614 32.485 31.823 0.080 0.000 1.025 111 V HN 0.923 nan 8.190 nan 0.000 0.475 112 S N 2.889 118.677 115.700 0.147 0.000 2.543 112 S HA 0.327 4.796 4.470 -0.003 0.000 0.274 112 S C 0.672 175.353 174.600 0.135 0.000 1.149 112 S CA 0.078 58.387 58.200 0.182 0.000 0.866 112 S CB 2.074 65.497 63.200 0.372 0.000 1.111 112 S HN 0.847 nan 8.310 nan 0.000 0.457 113 S N 2.252 117.999 115.700 0.079 0.000 2.558 113 S HA 0.443 4.912 4.470 -0.003 0.000 0.217 113 S C 0.909 175.529 174.600 0.034 0.000 0.975 113 S CA 0.242 58.471 58.200 0.049 0.000 0.912 113 S CB -0.218 62.995 63.200 0.021 0.000 0.776 113 S HN 1.144 nan 8.310 nan 0.000 0.526 114 A N 2.454 125.283 122.820 0.014 0.000 2.366 114 A HA 0.472 4.791 4.320 -0.003 0.000 0.249 114 A C 0.426 178.063 177.584 0.089 0.000 1.084 114 A CA -0.692 51.301 52.037 -0.074 0.000 0.794 114 A CB 0.185 18.914 19.000 -0.452 0.000 1.034 114 A HN 0.673 nan 8.150 nan 0.000 0.491 115 K N 0.476 120.917 120.400 0.068 0.000 2.098 115 K HA 0.468 4.786 4.320 -0.003 0.000 0.257 115 K C -0.504 176.264 176.600 0.280 0.000 0.999 115 K CA -0.376 55.998 56.287 0.145 0.000 0.924 115 K CB 0.475 33.024 32.500 0.082 0.000 1.028 115 K HN 0.423 nan 8.250 nan 0.000 0.466 116 T N 2.108 116.814 114.554 0.254 0.000 2.902 116 T HA 0.072 4.420 4.350 -0.003 0.000 0.301 116 T C -0.522 174.337 174.700 0.264 0.000 1.012 116 T CA 0.065 62.339 62.100 0.289 0.000 1.151 116 T CB 0.270 69.250 68.868 0.186 0.000 0.946 116 T HN 0.589 nan 8.240 nan 0.000 0.542 117 T N 2.777 117.527 114.554 0.327 0.000 2.890 117 T HA 0.587 4.936 4.350 -0.003 0.000 0.295 117 T C 0.169 174.963 174.700 0.157 0.000 0.993 117 T CA -0.726 61.501 62.100 0.211 0.000 0.979 117 T CB 1.307 70.281 68.868 0.177 0.000 0.967 117 T HN 0.765 nan 8.240 nan 0.000 0.441 118 A N 5.448 128.333 122.820 0.108 0.000 2.462 118 A HA 0.593 4.912 4.320 -0.003 0.000 0.243 118 A C -2.030 175.506 177.584 -0.080 0.000 1.076 118 A CA -1.111 50.935 52.037 0.016 0.000 0.773 118 A CB -0.280 18.757 19.000 0.062 0.000 1.010 118 A HN 0.529 nan 8.150 nan 0.000 0.493 119 P HA 0.183 nan 4.420 nan 0.000 0.274 119 P C -0.463 176.754 177.300 -0.139 0.000 1.231 119 P CA -0.216 62.816 63.100 -0.114 0.000 0.790 119 P CB 0.807 32.374 31.700 -0.221 0.000 0.951 120 S N 0.591 116.187 115.700 -0.174 0.000 2.489 120 S HA 0.295 4.763 4.470 -0.003 0.000 0.277 120 S C 0.059 174.301 174.600 -0.597 0.000 1.230 120 S CA -0.505 57.461 58.200 -0.391 0.000 1.053 120 S CB 0.280 63.225 63.200 -0.425 0.000 0.955 120 S HN 0.188 nan 8.310 nan 0.000 0.488 121 V N 5.072 124.645 119.914 -0.568 0.000 2.357 121 V HA 0.395 4.514 4.120 -0.003 0.000 0.284 121 V C -1.326 174.545 176.094 -0.372 0.000 1.018 121 V CA -0.669 61.387 62.300 -0.407 0.000 0.841 121 V CB 0.434 32.121 31.823 -0.226 0.000 0.991 121 V HN 0.758 nan 8.190 nan 0.000 0.437 122 Y N 6.182 126.486 120.300 0.007 0.000 2.341 122 Y HA 0.544 5.092 4.550 -0.004 0.000 0.338 122 Y C -2.212 173.708 175.900 0.032 0.000 0.965 122 Y CA -3.473 54.640 58.100 0.022 0.000 1.108 122 Y CB 1.750 40.228 38.460 0.031 0.000 1.180 122 Y HN 0.425 nan 8.280 nan 0.000 0.458 123 P HA 0.212 nan 4.420 nan 0.000 0.276 123 P C -0.914 176.476 177.300 0.149 0.000 1.235 123 P CA -0.065 63.130 63.100 0.158 0.000 0.772 123 P CB 1.155 32.944 31.700 0.148 0.000 0.871 124 L N 2.645 123.951 121.223 0.138 0.000 2.301 124 L HA 0.599 4.937 4.340 -0.003 0.000 0.278 124 L C 0.636 177.527 176.870 0.034 0.000 1.022 124 L CA -0.797 54.098 54.840 0.092 0.000 0.854 124 L CB 1.217 43.334 42.059 0.096 0.000 1.226 124 L HN 0.337 nan 8.230 nan 0.000 0.429 125 A N 4.764 127.608 122.820 0.040 0.000 2.295 125 A HA 0.863 5.182 4.320 -0.003 0.000 0.318 125 A C -2.373 175.224 177.584 0.023 0.000 1.134 125 A CA -1.478 50.569 52.037 0.018 0.000 0.827 125 A CB 0.371 19.465 19.000 0.157 0.000 1.136 125 A HN 0.409 nan 8.150 nan 0.000 0.493 126 P HA 0.239 nan 4.420 nan 0.000 0.271 126 P C -0.255 177.087 177.300 0.070 0.000 1.233 126 P CA -0.348 62.777 63.100 0.041 0.000 0.789 126 P CB 0.257 31.997 31.700 0.067 0.000 0.951 127 V N 0.831 120.774 119.914 0.049 0.000 3.032 127 V HA -0.087 4.032 4.120 -0.003 0.000 0.307 127 V C 0.449 176.578 176.094 0.058 0.000 1.097 127 V CA -0.006 62.322 62.300 0.045 0.000 1.191 127 V CB -0.402 31.439 31.823 0.030 0.000 0.964 127 V HN 0.684 nan 8.190 nan 0.000 0.494 128 C N 4.020 123.349 119.300 0.049 0.000 2.648 128 C HA 0.635 5.093 4.460 -0.003 0.000 0.415 128 C C 1.010 176.023 174.990 0.039 0.000 1.366 128 C CA 0.434 59.480 59.018 0.047 0.000 1.756 128 C CB -1.455 26.307 27.740 0.037 0.000 2.549 128 C HN 1.496 nan 8.230 nan 0.000 0.597 133 G N 1.110 109.929 108.800 0.032 0.000 2.736 133 G HA2 0.598 4.557 3.960 -0.003 0.000 0.229 133 G HA3 0.598 4.557 3.960 -0.003 0.000 0.229 133 G C 1.173 176.089 174.900 0.027 0.000 1.380 133 G CA -0.176 44.939 45.100 0.025 0.000 1.040 133 G HN 1.233 nan 8.290 nan 0.000 0.568 134 S N -1.327 114.386 115.700 0.021 0.000 2.428 134 S HA 0.074 4.543 4.470 -0.003 0.000 0.230 134 S C 1.222 175.836 174.600 0.023 0.000 1.014 134 S CA 1.018 59.230 58.200 0.020 0.000 0.957 134 S CB -0.413 62.796 63.200 0.014 0.000 0.784 134 S HN 1.133 nan 8.310 nan 0.000 0.499 135 S N -0.086 115.626 115.700 0.021 0.000 2.634 135 S HA 0.792 5.260 4.470 -0.003 0.000 0.296 135 S C -0.962 173.650 174.600 0.021 0.000 1.104 135 S CA -0.824 57.386 58.200 0.017 0.000 0.920 135 S CB 1.999 65.199 63.200 0.001 0.000 1.111 135 S HN 0.194 nan 8.310 nan 0.000 0.493 136 V N 1.482 121.401 119.914 0.008 0.000 2.588 136 V HA 0.540 4.659 4.120 -0.003 0.000 0.304 136 V C -0.352 175.685 176.094 -0.095 0.000 1.042 136 V CA -0.581 61.714 62.300 -0.008 0.000 0.877 136 V CB 1.853 33.716 31.823 0.066 0.000 0.996 136 V HN 1.037 nan 8.190 nan 0.000 0.425 137 T N 6.520 121.012 114.554 -0.102 0.000 2.767 137 T HA 0.694 5.043 4.350 -0.003 0.000 0.284 137 T C -0.279 174.292 174.700 -0.214 0.000 0.973 137 T CA -0.185 61.831 62.100 -0.140 0.000 0.996 137 T CB 0.588 69.422 68.868 -0.057 0.000 0.927 137 T HN 0.368 nan 8.240 nan 0.000 0.456 138 L N 2.034 123.063 121.223 -0.322 0.000 2.322 138 L HA 0.908 5.247 4.340 -0.003 0.000 0.269 138 L C 0.715 177.499 176.870 -0.143 0.000 1.012 138 L CA -1.017 53.620 54.840 -0.338 0.000 0.815 138 L CB 1.873 43.577 42.059 -0.593 0.000 1.295 138 L HN 0.738 nan 8.230 nan 0.000 0.438 139 G N -0.654 108.180 108.800 0.056 0.000 2.680 139 G HA2 0.573 4.532 3.960 -0.003 0.000 0.290 139 G HA3 0.573 4.532 3.960 -0.003 0.000 0.290 139 G C -2.092 173.049 174.900 0.402 0.000 1.355 139 G CA -0.397 44.861 45.100 0.263 0.000 0.903 139 G HN 0.630 nan 8.290 nan 0.000 0.474 140 c N 1.054 119.875 118.600 0.368 0.000 2.516 140 c HA 0.678 5.246 4.570 -0.003 0.000 0.338 140 c C -0.974 173.198 174.090 0.136 0.000 1.132 140 c CA -0.760 55.667 56.329 0.163 0.000 1.310 140 c CB 0.169 42.601 42.510 -0.129 0.000 1.898 140 c HN 0.774 nan 8.230 nan 0.000 0.452 141 L N 7.078 128.381 121.223 0.133 0.000 2.272 141 L HA 0.740 5.078 4.340 -0.003 0.000 0.289 141 L C -0.651 176.261 176.870 0.069 0.000 1.032 141 L CA 0.124 55.055 54.840 0.152 0.000 0.810 141 L CB 1.561 43.763 42.059 0.237 0.000 1.205 141 L HN 0.512 nan 8.230 nan 0.000 0.422 142 V N 5.785 125.743 119.914 0.073 0.000 2.284 142 V HA 0.441 4.560 4.120 -0.003 0.000 0.274 142 V C -0.095 176.094 176.094 0.159 0.000 1.023 142 V CA -0.667 61.649 62.300 0.027 0.000 0.808 142 V CB 0.844 32.652 31.823 -0.025 0.000 1.035 142 V HN 0.757 nan 8.190 nan 0.000 0.445 143 K N 3.093 123.545 120.400 0.086 0.000 2.270 143 K HA 0.651 4.969 4.320 -0.003 0.000 0.255 143 K C 0.657 177.336 176.600 0.130 0.000 0.936 143 K CA 0.161 56.532 56.287 0.140 0.000 0.809 143 K CB 1.646 34.252 32.500 0.177 0.000 1.131 143 K HN 0.883 nan 8.250 nan 0.000 0.427 144 G N 3.488 112.355 108.800 0.111 0.000 2.289 144 G HA2 -0.268 3.690 3.960 -0.003 0.000 0.280 144 G HA3 -0.268 3.690 3.960 -0.003 0.000 0.280 144 G C -0.787 174.174 174.900 0.101 0.000 1.089 144 G CA 0.769 45.905 45.100 0.060 0.000 0.939 144 G HN 0.659 nan 8.290 nan 0.000 0.499 145 Y N -1.879 118.445 120.300 0.040 0.000 2.528 145 Y HA 0.889 5.436 4.550 -0.004 0.000 0.335 145 Y C -0.453 175.609 175.900 0.270 0.000 1.093 145 Y CA -2.889 55.199 58.100 -0.019 0.000 1.134 145 Y CB 1.595 39.849 38.460 -0.343 0.000 1.253 145 Y HN 0.434 nan 8.280 nan 0.000 0.478 146 F N 3.389 123.480 119.950 0.235 0.000 2.654 146 F HA 0.565 5.090 4.527 -0.004 0.000 0.314 146 F C -2.933 173.123 175.800 0.427 0.000 1.116 146 F CA -2.140 56.049 58.000 0.315 0.000 1.017 146 F CB 2.247 41.346 39.000 0.166 0.000 1.285 146 F HN 0.451 nan 8.300 nan 0.000 0.448 147 P HA 0.216 nan 4.420 nan 0.000 0.293 147 P C -0.947 176.304 177.300 -0.081 0.000 1.304 147 P CA -0.236 62.414 63.100 -0.750 0.000 0.767 147 P CB 0.948 32.197 31.700 -0.751 0.000 1.247 148 E N 0.256 120.272 120.200 -0.307 0.000 2.422 148 E HA 0.131 4.480 4.350 -0.003 0.000 0.260 148 E C -1.781 174.761 176.600 -0.097 0.000 1.108 148 E CA -1.039 55.248 56.400 -0.188 0.000 0.943 148 E CB -0.436 29.024 29.700 -0.400 0.000 0.961 148 E HN 0.445 nan 8.360 nan 0.000 0.443 149 P HA 0.218 nan 4.420 nan 0.000 0.292 149 P C -0.867 176.431 177.300 -0.003 0.000 1.304 149 P CA -0.532 62.559 63.100 -0.016 0.000 0.848 149 P CB 1.075 32.746 31.700 -0.048 0.000 1.260 150 V N -4.012 115.837 119.914 -0.109 0.000 2.919 150 V HA 0.770 4.888 4.120 -0.003 0.000 0.316 150 V C -0.518 175.501 176.094 -0.126 0.000 1.077 150 V CA -0.515 61.663 62.300 -0.202 0.000 0.977 150 V CB 1.384 32.912 31.823 -0.491 0.000 1.039 150 V HN 0.473 nan 8.190 nan 0.000 0.441 151 T N 4.720 119.204 114.554 -0.118 0.000 2.786 151 T HA 0.614 4.962 4.350 -0.003 0.000 0.283 151 T C -0.642 173.983 174.700 -0.125 0.000 0.992 151 T CA -0.131 61.912 62.100 -0.094 0.000 0.954 151 T CB 1.109 69.936 68.868 -0.069 0.000 0.934 151 T HN 0.839 nan 8.240 nan 0.000 0.440 152 L N 4.331 125.476 121.223 -0.129 0.000 2.322 152 L HA 0.767 5.106 4.340 -0.003 0.000 0.281 152 L C 0.064 176.824 176.870 -0.184 0.000 1.014 152 L CA -0.273 54.449 54.840 -0.196 0.000 0.815 152 L CB 1.403 43.337 42.059 -0.208 0.000 1.247 152 L HN 0.806 nan 8.230 nan 0.000 0.421 153 T N -0.599 113.810 114.554 -0.242 0.000 2.916 153 T HA 0.566 4.915 4.350 -0.003 0.000 0.292 153 T C -1.235 173.287 174.700 -0.297 0.000 1.064 153 T CA -0.646 61.360 62.100 -0.157 0.000 1.011 153 T CB 1.205 70.038 68.868 -0.058 0.000 1.152 153 T HN 0.517 nan 8.240 nan 0.000 0.510 154 W N 0.829 122.115 121.300 -0.023 0.000 2.529 154 W HA 0.548 5.206 4.660 -0.004 0.000 0.321 154 W C 0.082 176.595 176.519 -0.008 0.000 1.047 154 W CA -0.417 56.917 57.345 -0.018 0.000 1.216 154 W CB 0.889 30.332 29.460 -0.029 0.000 1.357 154 W HN 0.774 nan 8.180 nan 0.000 0.489 155 N N 2.031 120.867 118.700 0.227 0.000 2.705 155 N HA -0.241 4.497 4.740 -0.003 0.000 0.255 155 N C 0.240 175.801 175.510 0.085 0.000 1.008 155 N CA 1.629 54.763 53.050 0.141 0.000 0.742 155 N CB -1.541 37.032 38.487 0.145 0.000 0.906 155 N HN 0.553 nan 8.380 nan 0.000 0.541 156 S N -2.726 113.003 115.700 0.049 0.000 3.473 156 S HA -0.185 4.284 4.470 -0.003 0.000 0.339 156 S C 1.372 175.988 174.600 0.027 0.000 1.148 156 S CA 1.928 60.141 58.200 0.022 0.000 0.969 156 S CB -1.473 61.738 63.200 0.018 0.000 0.936 156 S HN 1.583 nan 8.310 nan 0.000 0.530 157 G N -0.560 108.269 108.800 0.049 0.000 2.195 157 G HA2 -0.315 3.644 3.960 -0.003 0.000 0.224 157 G HA3 -0.315 3.644 3.960 -0.003 0.000 0.224 157 G C 0.913 175.846 174.900 0.053 0.000 0.990 157 G CA 0.857 45.986 45.100 0.048 0.000 0.639 157 G HN 1.583 nan 8.290 nan 0.000 0.514 158 S N -0.831 114.904 115.700 0.058 0.000 2.428 158 S HA 0.336 4.804 4.470 -0.003 0.000 0.230 158 S C 1.100 175.729 174.600 0.049 0.000 1.014 158 S CA 1.212 59.440 58.200 0.047 0.000 0.957 158 S CB 0.201 63.428 63.200 0.044 0.000 0.784 158 S HN 1.183 nan 8.310 nan 0.000 0.499 159 L N 3.003 124.272 121.223 0.077 0.000 2.287 159 L HA 0.535 4.873 4.340 -0.003 0.000 0.280 159 L C 0.770 177.677 176.870 0.061 0.000 1.055 159 L CA 0.005 54.880 54.840 0.058 0.000 0.863 159 L CB 0.767 42.870 42.059 0.074 0.000 1.245 159 L HN 0.327 nan 8.230 nan 0.000 0.432 160 S N 0.447 116.156 115.700 0.014 0.000 2.539 160 S HA 0.184 4.652 4.470 -0.003 0.000 0.226 160 S C 0.694 175.263 174.600 -0.051 0.000 1.054 160 S CA 0.266 58.469 58.200 0.005 0.000 0.910 160 S CB -0.158 63.047 63.200 0.008 0.000 0.818 160 S HN 0.626 nan 8.310 nan 0.000 0.490 161 S N 0.591 116.249 115.700 -0.070 0.000 2.610 161 S HA 0.623 5.091 4.470 -0.003 0.000 0.273 161 S C 1.160 175.665 174.600 -0.158 0.000 1.274 161 S CA 0.092 58.232 58.200 -0.101 0.000 1.023 161 S CB 0.569 63.726 63.200 -0.071 0.000 0.962 161 S HN 1.580 nan 8.310 nan 0.000 0.523 162 G N 0.093 108.776 108.800 -0.195 0.000 2.160 162 G HA2 -0.201 3.758 3.960 -0.003 0.000 0.251 162 G HA3 -0.201 3.758 3.960 -0.003 0.000 0.251 162 G C -0.100 174.569 174.900 -0.384 0.000 1.008 162 G CA 0.134 45.082 45.100 -0.253 0.000 0.724 162 G HN 1.140 nan 8.290 nan 0.000 0.514 163 V N 2.245 121.912 119.914 -0.411 0.000 2.394 163 V HA 0.534 4.653 4.120 -0.003 0.000 0.282 163 V C -0.031 175.751 176.094 -0.520 0.000 1.031 163 V CA -0.920 61.166 62.300 -0.357 0.000 0.881 163 V CB 1.497 33.242 31.823 -0.130 0.000 0.982 163 V HN 0.359 nan 8.190 nan 0.000 0.451 164 H N 2.409 121.414 119.070 -0.109 0.000 2.646 164 H HA 0.438 4.996 4.556 0.004 0.000 0.328 164 H C -0.473 174.611 175.328 -0.407 0.000 0.998 164 H CA -0.443 55.416 56.048 -0.315 0.000 1.225 164 H CB 1.937 31.460 29.762 -0.399 0.000 1.457 164 H HN 0.512 nan 8.280 nan 0.000 0.505 165 T N 5.072 119.448 114.554 -0.296 0.000 2.772 165 T HA 0.295 4.643 4.350 -0.003 0.000 0.288 165 T C 0.141 174.664 174.700 -0.294 0.000 0.994 165 T CA -0.563 61.437 62.100 -0.166 0.000 0.951 165 T CB -0.006 68.855 68.868 -0.011 0.000 0.933 165 T HN 0.191 nan 8.240 nan 0.000 0.447 166 F N 3.882 123.904 119.950 0.121 0.000 2.396 166 F HA 0.389 4.914 4.527 -0.003 0.000 0.343 166 F C -1.723 174.133 175.800 0.094 0.000 1.104 166 F CA -2.555 55.504 58.000 0.099 0.000 1.161 166 F CB 0.057 39.112 39.000 0.091 0.000 1.146 166 F HN 0.324 nan 8.300 nan 0.000 0.522 167 P HA 0.076 nan 4.420 nan 0.000 0.266 167 P C -0.713 176.707 177.300 0.201 0.000 1.193 167 P CA -0.253 62.947 63.100 0.166 0.000 0.770 167 P CB 0.421 32.202 31.700 0.134 0.000 0.836 168 A N 2.758 125.694 122.820 0.193 0.000 2.498 168 A HA 0.298 4.617 4.320 -0.003 0.000 0.239 168 A C -0.090 177.649 177.584 0.258 0.000 1.068 168 A CA 0.073 52.259 52.037 0.248 0.000 0.766 168 A CB -0.133 19.003 19.000 0.226 0.000 1.003 168 A HN 0.382 nan 8.150 nan 0.000 0.497 169 V N 3.320 123.376 119.914 0.237 0.000 2.495 169 V HA 0.338 4.456 4.120 -0.003 0.000 0.298 169 V C -0.285 175.851 176.094 0.069 0.000 1.031 169 V CA -0.574 61.819 62.300 0.156 0.000 0.871 169 V CB 1.478 33.354 31.823 0.088 0.000 0.988 169 V HN 0.818 nan 8.190 nan 0.000 0.432 170 L N 4.699 125.889 121.223 -0.056 0.000 2.278 170 L HA 0.612 4.950 4.340 -0.003 0.000 0.287 170 L C -0.297 176.446 176.870 -0.212 0.000 1.072 170 L CA 0.366 54.977 54.840 -0.382 0.000 0.819 170 L CB 1.042 42.821 42.059 -0.466 0.000 1.176 170 L HN 0.807 nan 8.230 nan 0.000 0.435 171 Q N 3.375 123.044 119.800 -0.218 0.000 2.275 171 Q HA 0.455 4.793 4.340 -0.003 0.000 0.266 171 Q C -0.257 175.658 176.000 -0.141 0.000 1.002 171 Q CA -0.116 55.609 55.803 -0.131 0.000 0.761 171 Q CB 1.545 30.237 28.738 -0.077 0.000 1.255 171 Q HN 0.666 nan 8.270 nan 0.000 0.446 172 S N 4.424 120.049 115.700 -0.124 0.000 3.628 172 S HA -0.199 4.269 4.470 -0.003 0.000 0.373 172 S C -0.332 174.171 174.600 -0.163 0.000 0.968 172 S CA 1.118 59.248 58.200 -0.118 0.000 1.215 172 S CB -1.513 61.636 63.200 -0.085 0.000 0.912 172 S HN 0.963 nan 8.310 nan 0.000 0.495 173 D N -1.936 118.335 120.400 -0.215 0.000 2.946 173 D HA -0.192 4.446 4.640 -0.003 0.000 0.202 173 D C -0.136 175.964 176.300 -0.333 0.000 1.068 173 D CA 1.826 55.645 54.000 -0.302 0.000 1.011 173 D CB -0.886 39.725 40.800 -0.315 0.000 1.105 173 D HN 0.666 nan 8.370 nan 0.000 0.425 174 L N -0.328 120.732 121.223 -0.272 0.000 2.354 174 L HA 0.583 4.922 4.340 -0.003 0.000 0.269 174 L C -0.253 176.389 176.870 -0.380 0.000 1.005 174 L CA -1.155 53.558 54.840 -0.211 0.000 0.819 174 L CB 1.242 43.239 42.059 -0.104 0.000 1.311 174 L HN -0.169 nan 8.230 nan 0.000 0.423 175 Y N -0.020 120.090 120.300 -0.317 0.000 2.352 175 Y HA 0.514 5.061 4.550 -0.004 0.000 0.326 175 Y C 0.272 175.909 175.900 -0.438 0.000 1.166 175 Y CA -0.346 57.448 58.100 -0.509 0.000 1.182 175 Y CB 2.032 39.885 38.460 -1.012 0.000 1.216 175 Y HN 0.379 nan 8.280 nan 0.000 0.474 176 T N 4.400 118.971 114.554 0.028 0.000 2.881 176 T HA 0.576 4.924 4.350 -0.003 0.000 0.290 176 T C -1.423 173.428 174.700 0.251 0.000 1.000 176 T CA -0.647 61.552 62.100 0.164 0.000 0.978 176 T CB 1.171 70.100 68.868 0.102 0.000 0.997 176 T HN 0.538 nan 8.240 nan 0.000 0.443 177 L N 2.567 123.980 121.223 0.317 0.000 2.350 177 L HA 0.912 5.250 4.340 -0.003 0.000 0.260 177 L C -0.677 176.328 176.870 0.225 0.000 1.015 177 L CA -0.382 54.624 54.840 0.277 0.000 0.821 177 L CB 2.047 44.282 42.059 0.294 0.000 1.370 177 L HN 0.820 nan 8.230 nan 0.000 0.416 178 S N 1.138 116.999 115.700 0.268 0.000 2.627 178 S HA 0.816 5.284 4.470 -0.003 0.000 0.283 178 S C -0.991 173.864 174.600 0.426 0.000 1.127 178 S CA -0.681 57.690 58.200 0.284 0.000 0.863 178 S CB 1.741 65.071 63.200 0.216 0.000 1.121 178 S HN 0.717 nan 8.310 nan 0.000 0.479 179 S N 0.539 116.485 115.700 0.409 0.000 2.540 179 S HA 0.765 5.233 4.470 -0.003 0.000 0.275 179 S C -0.849 174.087 174.600 0.561 0.000 1.123 179 S CA -0.383 58.106 58.200 0.480 0.000 0.907 179 S CB 1.375 64.821 63.200 0.410 0.000 1.081 179 S HN 1.440 nan 8.310 nan 0.000 0.476 180 S N 2.451 118.438 115.700 0.478 0.000 2.578 180 S HA 0.856 5.324 4.470 -0.003 0.000 0.301 180 S C -0.838 173.714 174.600 -0.081 0.000 1.091 180 S CA -0.708 57.642 58.200 0.250 0.000 1.032 180 S CB 1.589 64.964 63.200 0.291 0.000 1.064 180 S HN 1.020 nan 8.310 nan 0.000 0.508 181 V N 1.776 121.423 119.914 -0.444 0.000 2.638 181 V HA 0.689 4.807 4.120 -0.003 0.000 0.306 181 V C -1.009 174.828 176.094 -0.430 0.000 1.052 181 V CA -0.157 61.743 62.300 -0.667 0.000 0.885 181 V CB 2.192 33.176 31.823 -1.399 0.000 0.999 181 V HN 1.134 nan 8.190 nan 0.000 0.424 182 T N 6.434 120.811 114.554 -0.294 0.000 2.770 182 T HA 0.670 5.018 4.350 -0.003 0.000 0.283 182 T C -0.407 174.192 174.700 -0.167 0.000 0.988 182 T CA -0.262 61.727 62.100 -0.185 0.000 0.957 182 T CB 1.260 70.072 68.868 -0.093 0.000 0.930 182 T HN 1.059 nan 8.240 nan 0.000 0.443 183 V N 0.705 120.540 119.914 -0.131 0.000 3.126 183 V HA 0.864 4.982 4.120 -0.003 0.000 0.314 183 V C 0.322 176.408 176.094 -0.014 0.000 1.138 183 V CA -1.283 60.975 62.300 -0.069 0.000 1.034 183 V CB 1.392 33.184 31.823 -0.051 0.000 1.075 183 V HN 0.880 nan 8.190 nan 0.000 0.442 184 T N -0.576 113.983 114.554 0.009 0.000 2.926 184 T HA 0.185 4.534 4.350 -0.003 0.000 0.307 184 T C 1.156 175.893 174.700 0.062 0.000 1.059 184 T CA 0.522 62.638 62.100 0.027 0.000 1.122 184 T CB 0.891 69.771 68.868 0.020 0.000 0.972 184 T HN 0.831 nan 8.240 nan 0.000 0.545 185 S N 1.372 117.110 115.700 0.062 0.000 2.419 185 S HA -0.142 4.326 4.470 -0.003 0.000 0.235 185 S C 2.344 176.985 174.600 0.069 0.000 1.019 185 S CA 1.365 59.615 58.200 0.084 0.000 0.982 185 S CB -0.644 62.592 63.200 0.061 0.000 0.789 185 S HN 0.969 nan 8.310 nan 0.000 0.490 186 S N 0.526 116.253 115.700 0.045 0.000 2.453 186 S HA -0.061 4.407 4.470 -0.003 0.000 0.231 186 S C 1.729 176.350 174.600 0.035 0.000 1.005 186 S CA 1.285 59.502 58.200 0.028 0.000 0.949 186 S CB -0.679 62.532 63.200 0.018 0.000 0.774 186 S HN 0.458 nan 8.310 nan 0.000 0.510 187 T N -0.269 114.324 114.554 0.065 0.000 2.851 187 T HA 0.087 4.436 4.350 -0.003 0.000 0.262 187 T C -0.016 174.773 174.700 0.147 0.000 1.043 187 T CA 0.698 62.851 62.100 0.087 0.000 1.140 187 T CB -0.172 68.744 68.868 0.080 0.000 0.872 187 T HN 0.657 nan 8.240 nan 0.000 0.446 188 W N 2.902 124.194 121.300 -0.014 0.000 2.702 188 W HA 0.447 5.107 4.660 -0.000 0.000 0.331 188 W C -2.321 174.197 176.519 -0.002 0.000 1.049 188 W CA -2.292 55.049 57.345 -0.007 0.000 1.230 188 W CB 1.657 31.107 29.460 -0.017 0.000 1.408 188 W HN -0.147 nan 8.180 nan 0.000 0.492 189 P HA -0.030 nan 4.420 nan 0.000 0.257 189 P C 1.267 178.254 177.300 -0.523 0.000 1.281 189 P CA 0.891 63.187 63.100 -1.341 0.000 0.826 189 P CB 0.192 30.965 31.700 -1.546 0.000 1.237 190 S N -0.567 114.978 115.700 -0.257 0.000 2.359 190 S HA -0.174 4.294 4.470 -0.003 0.000 0.224 190 S C 1.048 175.606 174.600 -0.071 0.000 1.035 190 S CA 0.810 58.933 58.200 -0.128 0.000 1.018 190 S CB -0.932 62.226 63.200 -0.069 0.000 0.876 190 S HN 0.258 nan 8.310 nan 0.000 0.448 191 Q N 1.166 120.956 119.800 -0.016 0.000 2.245 191 Q HA 0.539 4.877 4.340 -0.003 0.000 0.256 191 Q C -0.669 175.397 176.000 0.111 0.000 0.942 191 Q CA -0.445 55.384 55.803 0.044 0.000 0.896 191 Q CB 1.733 30.511 28.738 0.067 0.000 1.272 191 Q HN 0.368 nan 8.270 nan 0.000 0.442 192 S N 2.263 118.033 115.700 0.116 0.000 2.531 192 S HA 0.302 4.770 4.470 -0.003 0.000 0.279 192 S C -0.438 174.311 174.600 0.248 0.000 1.305 192 S CA -0.304 58.002 58.200 0.177 0.000 1.058 192 S CB 0.074 63.346 63.200 0.120 0.000 0.899 192 S HN 0.432 nan 8.310 nan 0.000 0.493 193 I N 4.511 125.295 120.570 0.357 0.000 2.418 193 I HA 0.304 4.472 4.170 -0.003 0.000 0.287 193 I C -0.339 175.972 176.117 0.323 0.000 1.008 193 I CA -0.328 61.153 61.300 0.301 0.000 1.104 193 I CB 2.213 40.309 38.000 0.161 0.000 1.264 193 I HN 0.501 nan 8.210 nan 0.000 0.438 194 T N 4.590 119.328 114.554 0.306 0.000 2.848 194 T HA 0.203 4.551 4.350 -0.003 0.000 0.285 194 T C -0.745 174.038 174.700 0.137 0.000 0.995 194 T CA -0.366 61.857 62.100 0.206 0.000 0.970 194 T CB 1.537 70.476 68.868 0.118 0.000 0.976 194 T HN 0.617 nan 8.240 nan 0.000 0.441 195 c N 5.560 124.095 118.600 -0.109 0.000 2.415 195 c HA 0.502 5.070 4.570 -0.003 0.000 0.369 195 c C -0.251 173.634 174.090 -0.342 0.000 1.279 195 c CA -0.735 55.238 56.329 -0.593 0.000 1.886 195 c CB -1.230 40.846 42.510 -0.723 0.000 2.468 195 c HN 0.804 nan 8.230 nan 0.000 0.553 196 N N 5.011 123.499 118.700 -0.355 0.000 2.342 196 N HA 0.544 5.282 4.740 -0.003 0.000 0.293 196 N C -1.445 173.925 175.510 -0.234 0.000 1.026 196 N CA -0.395 52.525 53.050 -0.217 0.000 0.857 196 N CB 2.005 40.411 38.487 -0.134 0.000 1.256 196 N HN 0.455 nan 8.380 nan 0.000 0.484 197 V N 0.812 120.614 119.914 -0.187 0.000 2.482 197 V HA 0.615 4.733 4.120 -0.003 0.000 0.295 197 V C -0.351 175.663 176.094 -0.133 0.000 1.026 197 V CA -0.869 61.320 62.300 -0.185 0.000 0.856 197 V CB 1.408 33.104 31.823 -0.212 0.000 1.001 197 V HN 0.830 nan 8.190 nan 0.000 0.424 198 A N 3.217 125.967 122.820 -0.117 0.000 2.304 198 A HA 0.660 4.978 4.320 -0.003 0.000 0.323 198 A C -0.462 177.090 177.584 -0.055 0.000 1.195 198 A CA -0.448 51.544 52.037 -0.076 0.000 0.826 198 A CB 0.478 19.437 19.000 -0.069 0.000 1.184 198 A HN 0.976 nan 8.150 nan 0.000 0.496 199 H N 5.732 124.714 119.070 -0.147 0.000 2.697 199 H HA 0.258 4.813 4.556 -0.003 0.000 0.270 199 H C -1.974 173.303 175.328 -0.085 0.000 1.188 199 H CA -2.003 53.955 56.048 -0.150 0.000 1.322 199 H CB 1.508 31.179 29.762 -0.153 0.000 1.405 199 H HN 0.469 nan 8.280 nan 0.000 0.502 200 P HA -0.159 nan 4.420 nan 0.000 0.216 200 P C 1.357 178.494 177.300 -0.273 0.000 1.150 200 P CA 1.316 64.291 63.100 -0.209 0.000 0.837 200 P CB 0.208 31.819 31.700 -0.149 0.000 0.786 201 A N 0.676 123.201 122.820 -0.490 0.000 1.972 201 A HA -0.139 4.179 4.320 -0.003 0.000 0.219 201 A C 2.205 179.664 177.584 -0.210 0.000 1.169 201 A CA 2.238 54.060 52.037 -0.359 0.000 0.635 201 A CB -1.271 17.493 19.000 -0.394 0.000 0.810 201 A HN 0.418 nan 8.150 nan 0.000 0.446 202 S N -2.091 113.490 115.700 -0.199 0.000 2.540 202 S HA 0.252 4.720 4.470 -0.003 0.000 0.218 202 S C 0.584 175.191 174.600 0.011 0.000 0.977 202 S CA 0.696 58.917 58.200 0.036 0.000 0.918 202 S CB -0.267 63.085 63.200 0.252 0.000 0.806 202 S HN 0.789 nan 8.310 nan 0.000 0.496 203 S N 1.606 117.279 115.700 -0.045 0.000 3.581 203 S HA -0.147 4.321 4.470 -0.003 0.000 0.354 203 S C 0.371 174.966 174.600 -0.007 0.000 1.059 203 S CA 1.015 59.196 58.200 -0.031 0.000 1.060 203 S CB -2.710 60.477 63.200 -0.022 0.000 0.908 203 S HN 1.090 nan 8.310 nan 0.000 0.475 204 T N -1.173 113.389 114.554 0.012 0.000 2.859 204 T HA 0.698 5.046 4.350 -0.003 0.000 0.281 204 T C -0.639 174.056 174.700 -0.009 0.000 1.005 204 T CA -0.830 61.278 62.100 0.013 0.000 1.025 204 T CB 1.886 70.775 68.868 0.035 0.000 0.977 204 T HN 0.244 nan 8.240 nan 0.000 0.458 205 K N 1.888 122.275 120.400 -0.023 0.000 2.579 205 K HA 0.597 4.915 4.320 -0.003 0.000 0.250 205 K C -1.550 175.024 176.600 -0.044 0.000 0.952 205 K CA -0.827 55.436 56.287 -0.040 0.000 0.857 205 K CB 2.409 34.888 32.500 -0.036 0.000 1.123 205 K HN 0.545 nan 8.250 nan 0.000 0.433 206 V N 2.614 122.490 119.914 -0.064 0.000 2.604 206 V HA 0.454 4.572 4.120 -0.003 0.000 0.305 206 V C -1.530 174.516 176.094 -0.079 0.000 1.043 206 V CA -0.526 61.735 62.300 -0.065 0.000 0.888 206 V CB 1.888 33.667 31.823 -0.074 0.000 0.995 206 V HN 0.638 nan 8.190 nan 0.000 0.429 207 D N 5.276 125.643 120.400 -0.055 0.000 2.278 207 D HA 0.554 5.192 4.640 -0.003 0.000 0.245 207 D C -0.704 175.577 176.300 -0.032 0.000 1.052 207 D CA -0.287 53.683 54.000 -0.050 0.000 0.834 207 D CB 1.630 42.416 40.800 -0.023 0.000 1.194 207 D HN 0.376 nan 8.370 nan 0.000 0.481 208 K N 1.875 122.253 120.400 -0.038 0.000 2.535 208 K HA 0.234 4.552 4.320 -0.003 0.000 0.253 208 K C -0.263 176.370 176.600 0.055 0.000 0.953 208 K CA -0.623 55.669 56.287 0.008 0.000 0.863 208 K CB 2.343 34.843 32.500 -0.001 0.000 1.111 208 K HN 0.277 nan 8.250 nan 0.000 0.431 209 K N 3.917 124.374 120.400 0.093 0.000 2.368 209 K HA 0.150 4.468 4.320 -0.003 0.000 0.282 209 K C 0.078 176.798 176.600 0.199 0.000 1.035 209 K CA -0.431 55.948 56.287 0.154 0.000 0.973 209 K CB 0.514 33.097 32.500 0.138 0.000 0.957 209 K HN 0.401 nan 8.250 nan 0.000 0.474 210 I N 4.937 125.672 120.570 0.275 0.000 2.363 210 I HA 0.118 4.286 4.170 -0.003 0.000 0.292 210 I C 0.380 176.794 176.117 0.496 0.000 1.075 210 I CA 0.171 61.650 61.300 0.299 0.000 1.333 210 I CB 0.406 38.489 38.000 0.138 0.000 1.415 210 I HN 0.545 nan 8.210 nan 0.000 0.502 211 E N 7.490 127.916 120.200 0.378 0.000 2.191 211 E HA 0.456 4.804 4.350 -0.003 0.000 0.274 211 E C -2.254 174.568 176.600 0.369 0.000 0.948 211 E CA -1.790 54.807 56.400 0.328 0.000 0.802 211 E CB 1.543 31.346 29.700 0.171 0.000 1.137 211 E HN 0.293 nan 8.360 nan 0.000 0.397 212 P HA 0.024 nan 4.420 nan 0.000 0.265 212 P C 0.128 177.522 177.300 0.156 0.000 1.187 212 P CA 0.274 63.517 63.100 0.237 0.000 0.766 212 P CB 0.648 32.353 31.700 0.009 0.000 0.820 213 R N 0.000 120.590 120.500 0.150 0.000 2.786 213 R HA 0.000 4.338 4.340 -0.003 0.000 0.208 213 R CA 0.000 56.158 56.100 0.097 0.000 0.921 213 R CB 0.000 30.352 30.300 0.086 0.000 0.687 213 R HN 0.000 nan 8.270 nan 0.000 0.535