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 2dxp_1_A DATA FIRST_RESID 1 DATA SEQUENCE MYWVRRKTIG GSGLPYTENE ILEWRKEGVK RVLVLPEDWE IEESWGDKDY DATA SEQUENCE YLSILKKNGL QPLHIPIPDG GVPSDSQFLT IMKWLLSEKE GNLVHSVGGI DATA SEQUENCE GRTGTILASY LILTEGLEVE SAIDEVRLVR PGAVQTYEQE MFLLRVEGMR DATA SEQUENCE KSWLKNIY 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.199 176.300 -0.169 0.000 1.140 1 M CA 0.000 55.203 55.300 -0.162 0.000 0.988 1 M CB 0.000 32.475 32.600 -0.208 0.000 1.302 2 Y N 0.739 120.872 120.300 -0.280 0.000 2.553 2 Y HA 0.815 5.319 4.550 -0.078 0.000 0.347 2 Y C -2.016 173.699 175.900 -0.308 0.000 1.019 2 Y CA -1.185 56.786 58.100 -0.214 0.000 1.032 2 Y CB 0.930 39.346 38.460 -0.074 0.000 1.284 2 Y HN 0.666 nan 8.280 nan 0.000 0.466 3 W N 2.206 123.569 121.300 0.104 0.000 2.433 3 W HA 0.584 5.198 4.660 -0.077 0.000 0.315 3 W C 0.253 176.845 176.519 0.122 0.000 1.087 3 W CA -0.728 56.638 57.345 0.035 0.000 1.205 3 W CB 2.084 31.553 29.460 0.015 0.000 1.288 3 W HN 0.491 nan 8.180 nan 0.000 0.504 4 V N 2.804 122.937 119.914 0.364 0.000 2.599 4 V HA 0.094 4.168 4.120 -0.077 0.000 0.245 4 V C 0.769 176.990 176.094 0.213 0.000 1.046 4 V CA 1.023 63.482 62.300 0.265 0.000 1.065 4 V CB -0.340 31.609 31.823 0.210 0.000 0.703 4 V HN 0.303 nan 8.190 nan 0.000 0.464 5 R N 0.891 121.519 120.500 0.212 0.000 2.467 5 R HA 0.374 4.668 4.340 -0.077 0.000 0.299 5 R C -0.458 175.849 176.300 0.011 0.000 1.120 5 R CA -0.965 55.203 56.100 0.114 0.000 0.940 5 R CB 0.949 31.317 30.300 0.113 0.000 1.161 5 R HN 0.123 nan 8.270 nan 0.000 0.506 6 R N 3.471 123.930 120.500 -0.068 0.000 4.237 6 R HA -0.230 4.064 4.340 -0.077 0.000 0.171 6 R C 0.192 176.099 176.300 -0.656 0.000 0.417 6 R CA 0.895 56.790 56.100 -0.341 0.000 0.895 6 R CB -0.242 29.932 30.300 -0.210 0.000 1.009 6 R HN 0.541 nan 8.270 nan 0.000 0.271 7 K N 0.086 119.555 120.400 -1.551 0.000 3.529 7 K HA -0.262 4.012 4.320 -0.077 0.000 0.313 7 K C 0.917 177.035 176.600 -0.803 0.000 1.316 7 K CA 2.087 57.378 56.287 -1.661 0.000 0.988 7 K CB -2.229 29.778 32.500 -0.821 0.000 1.252 7 K HN 0.833 nan 8.250 nan 0.000 0.438 8 T N -2.285 112.026 114.554 -0.406 0.000 3.045 8 T HA 0.420 4.724 4.350 -0.077 0.000 0.239 8 T C 1.022 175.754 174.700 0.053 0.000 1.008 8 T CA 0.444 62.480 62.100 -0.107 0.000 1.143 8 T CB 0.540 69.383 68.868 -0.042 0.000 0.894 8 T HN 0.263 nan 8.240 nan 0.000 0.451 9 I N 0.721 121.391 120.570 0.167 0.000 2.649 9 I HA 0.636 4.759 4.170 -0.077 0.000 0.289 9 I C -0.772 175.483 176.117 0.229 0.000 1.222 9 I CA -0.700 60.662 61.300 0.104 0.000 1.046 9 I CB 1.744 39.569 38.000 -0.291 0.000 1.272 9 I HN 0.450 nan 8.210 nan 0.000 0.425 10 G N 3.776 112.565 108.800 -0.018 0.000 2.949 10 G HA2 0.841 4.755 3.960 -0.077 0.000 0.285 10 G HA3 0.841 4.755 3.960 -0.077 0.000 0.285 10 G C -1.212 173.358 174.900 -0.549 0.000 1.395 10 G CA -0.559 44.341 45.100 -0.333 0.000 0.901 10 G HN 0.832 nan 8.290 nan 0.000 0.519 11 G N -1.668 106.524 108.800 -1.013 0.000 2.680 11 G HA2 0.766 4.679 3.960 -0.077 0.000 0.290 11 G HA3 0.766 4.679 3.960 -0.077 0.000 0.290 11 G C -1.078 173.115 174.900 -1.179 0.000 1.355 11 G CA 0.307 44.842 45.100 -0.941 0.000 0.903 11 G HN 1.527 nan 8.290 nan 0.000 0.474 12 S N -1.911 113.483 115.700 -0.511 0.000 2.636 12 S HA 0.730 5.154 4.470 -0.077 0.000 0.266 12 S C 0.170 174.803 174.600 0.056 0.000 1.147 12 S CA 0.305 58.371 58.200 -0.224 0.000 0.815 12 S CB 0.873 63.889 63.200 -0.306 0.000 1.119 12 S HN 1.613 nan 8.310 nan 0.000 0.470 13 G N 0.306 109.188 108.800 0.137 0.000 2.532 13 G HA2 0.552 4.466 3.960 -0.077 0.000 0.291 13 G HA3 0.552 4.466 3.960 -0.077 0.000 0.291 13 G C -0.724 174.274 174.900 0.164 0.000 1.349 13 G CA -0.635 44.562 45.100 0.162 0.000 1.038 13 G HN 0.870 nan 8.290 nan 0.000 0.518 14 L N 2.116 123.423 121.223 0.141 0.000 2.313 14 L HA 0.408 4.702 4.340 -0.077 0.000 0.282 14 L C -1.682 175.251 176.870 0.104 0.000 1.092 14 L CA -1.847 53.029 54.840 0.059 0.000 0.831 14 L CB 0.577 42.697 42.059 0.101 0.000 1.159 14 L HN 0.239 nan 8.230 nan 0.000 0.442 15 P HA -0.005 nan 4.420 nan 0.000 0.271 15 P C -0.486 176.980 177.300 0.278 0.000 1.218 15 P CA 0.108 63.277 63.100 0.114 0.000 0.780 15 P CB 0.606 32.203 31.700 -0.172 0.000 0.901 16 Y N 1.250 121.507 120.300 -0.071 0.000 2.503 16 Y HA 0.040 4.542 4.550 -0.079 0.000 0.277 16 Y C 1.072 176.631 175.900 -0.568 0.000 1.102 16 Y CA 0.628 58.522 58.100 -0.342 0.000 1.261 16 Y CB 0.779 39.084 38.460 -0.257 0.000 1.096 16 Y HN 0.443 nan 8.280 nan 0.000 0.546 17 T N -3.357 111.047 114.554 -0.250 0.000 2.887 17 T HA 0.209 4.512 4.350 -0.077 0.000 0.292 17 T C 0.400 175.161 174.700 0.100 0.000 1.087 17 T CA -0.721 61.235 62.100 -0.240 0.000 1.009 17 T CB 1.798 70.557 68.868 -0.181 0.000 1.203 17 T HN 0.159 nan 8.240 nan 0.000 0.518 18 E N 0.000 120.292 120.200 0.152 0.000 2.268 18 E HA -0.119 4.185 4.350 -0.077 0.000 0.195 18 E C 1.376 177.958 176.600 -0.030 0.000 0.995 18 E CA 0.891 57.359 56.400 0.113 0.000 0.836 18 E CB -0.119 29.644 29.700 0.105 0.000 0.763 18 E HN 0.583 nan 8.360 nan 0.000 0.491 19 N N 0.626 119.300 118.700 -0.043 0.000 2.244 19 N HA -0.128 4.566 4.740 -0.077 0.000 0.183 19 N C 1.113 176.549 175.510 -0.123 0.000 1.016 19 N CA 1.090 54.101 53.050 -0.065 0.000 0.866 19 N CB 0.080 38.541 38.487 -0.043 0.000 0.980 19 N HN 0.273 nan 8.380 nan 0.000 0.430 20 E N 0.053 120.146 120.200 -0.177 0.000 2.150 20 E HA -0.058 4.246 4.350 -0.077 0.000 0.193 20 E C 1.665 177.866 176.600 -0.664 0.000 0.985 20 E CA 0.594 56.805 56.400 -0.315 0.000 0.814 20 E CB -0.016 29.509 29.700 -0.292 0.000 0.752 20 E HN 0.419 nan 8.360 nan 0.000 0.466 21 I N 1.148 121.347 120.570 -0.618 0.000 2.252 21 I HA -0.256 3.868 4.170 -0.077 0.000 0.245 21 I C 2.340 178.295 176.117 -0.270 0.000 1.102 21 I CA 0.973 61.858 61.300 -0.692 0.000 1.385 21 I CB -0.200 37.549 38.000 -0.419 0.000 1.064 21 I HN 0.107 nan 8.210 nan 0.000 0.414 22 L N 0.330 121.459 121.223 -0.157 0.000 2.131 22 L HA -0.206 4.088 4.340 -0.077 0.000 0.210 22 L C 2.439 179.310 176.870 0.002 0.000 1.092 22 L CA 1.400 56.212 54.840 -0.048 0.000 0.759 22 L CB -0.590 41.448 42.059 -0.036 0.000 0.903 22 L HN 0.283 nan 8.230 nan 0.000 0.435 23 E N -0.674 119.508 120.200 -0.031 0.000 2.110 23 E HA -0.226 4.078 4.350 -0.077 0.000 0.193 23 E C 2.073 178.784 176.600 0.184 0.000 0.988 23 E CA 1.140 57.571 56.400 0.052 0.000 0.804 23 E CB -0.085 29.631 29.700 0.027 0.000 0.745 23 E HN 0.471 nan 8.360 nan 0.000 0.458 24 W N 1.120 122.410 121.300 -0.016 0.000 2.355 24 W HA -0.104 4.508 4.660 -0.081 0.000 0.309 24 W C 2.388 178.914 176.519 0.011 0.000 1.206 24 W CA 0.616 57.938 57.345 -0.038 0.000 1.284 24 W CB -1.023 28.399 29.460 -0.062 0.000 1.145 24 W HN 0.078 nan 8.180 nan 0.000 0.502 25 R N 0.919 121.576 120.500 0.262 0.000 2.073 25 R HA -0.187 4.107 4.340 -0.077 0.000 0.234 25 R C 2.297 178.683 176.300 0.144 0.000 1.134 25 R CA 2.055 58.255 56.100 0.168 0.000 0.952 25 R CB -0.554 29.810 30.300 0.106 0.000 0.850 25 R HN 0.011 nan 8.270 nan 0.000 0.433 26 K N 0.220 120.695 120.400 0.126 0.000 2.113 26 K HA -0.171 4.103 4.320 -0.077 0.000 0.208 26 K C 1.594 178.280 176.600 0.143 0.000 1.047 26 K CA 1.575 57.926 56.287 0.108 0.000 0.928 26 K CB 0.089 32.642 32.500 0.087 0.000 0.716 26 K HN 0.157 nan 8.250 nan 0.000 0.446 27 E N -0.965 119.351 120.200 0.194 0.000 2.418 27 E HA -0.053 4.251 4.350 -0.077 0.000 0.197 27 E C 0.998 177.817 176.600 0.366 0.000 1.026 27 E CA 1.007 57.570 56.400 0.272 0.000 0.862 27 E CB 0.590 30.448 29.700 0.264 0.000 0.799 27 E HN 0.630 nan 8.360 nan 0.000 0.518 28 G N 0.340 109.309 108.800 0.282 0.000 2.175 28 G HA2 -0.225 3.689 3.960 -0.077 0.000 0.182 28 G HA3 -0.225 3.689 3.960 -0.077 0.000 0.182 28 G C 0.319 175.403 174.900 0.307 0.000 1.003 28 G CA 0.143 45.394 45.100 0.253 0.000 0.666 28 G HN 0.118 nan 8.290 nan 0.000 0.506 29 V N 0.866 120.955 119.914 0.292 0.000 2.637 29 V HA 0.367 4.440 4.120 -0.077 0.000 0.296 29 V C 1.273 177.448 176.094 0.136 0.000 1.046 29 V CA 1.222 63.636 62.300 0.190 0.000 1.066 29 V CB 1.442 33.287 31.823 0.037 0.000 0.968 29 V HN 0.418 nan 8.190 nan 0.000 0.483 30 K N 3.402 123.860 120.400 0.097 0.000 2.511 30 K HA 0.340 4.614 4.320 -0.077 0.000 0.206 30 K C 0.270 176.902 176.600 0.053 0.000 1.333 30 K CA -0.130 56.193 56.287 0.060 0.000 0.957 30 K CB 0.823 33.338 32.500 0.025 0.000 1.172 30 K HN 0.519 nan 8.250 nan 0.000 0.547 31 R N 1.052 121.585 120.500 0.056 0.000 2.628 31 R HA 0.477 4.771 4.340 -0.077 0.000 0.288 31 R C -1.320 175.087 176.300 0.179 0.000 0.980 31 R CA -0.677 55.500 56.100 0.128 0.000 0.891 31 R CB 2.773 33.067 30.300 -0.010 0.000 1.188 31 R HN -0.203 nan 8.270 nan 0.000 0.450 32 V N 3.709 123.779 119.914 0.260 0.000 2.444 32 V HA 0.290 4.364 4.120 -0.077 0.000 0.294 32 V C -0.907 175.257 176.094 0.116 0.000 1.022 32 V CA -0.863 61.525 62.300 0.146 0.000 0.850 32 V CB 1.712 33.608 31.823 0.122 0.000 0.992 32 V HN 0.503 nan 8.190 nan 0.000 0.426 33 L N 7.358 128.611 121.223 0.051 0.000 2.255 33 L HA 0.551 4.845 4.340 -0.077 0.000 0.289 33 L C -0.256 176.500 176.870 -0.189 0.000 1.046 33 L CA 0.229 54.990 54.840 -0.131 0.000 0.816 33 L CB 1.263 43.283 42.059 -0.065 0.000 1.197 33 L HN 0.450 nan 8.230 nan 0.000 0.427 34 V N 7.439 127.230 119.914 -0.204 0.000 2.368 34 V HA 0.165 4.239 4.120 -0.077 0.000 0.266 34 V C 1.173 177.159 176.094 -0.181 0.000 1.045 34 V CA -0.198 61.922 62.300 -0.300 0.000 0.899 34 V CB 0.913 32.659 31.823 -0.129 0.000 1.006 34 V HN 0.822 nan 8.190 nan 0.000 0.470 35 L N 5.398 126.428 121.223 -0.321 0.000 2.463 35 L HA 0.189 4.482 4.340 -0.077 0.000 0.219 35 L C -1.425 175.391 176.870 -0.091 0.000 1.088 35 L CA -0.126 54.619 54.840 -0.159 0.000 0.849 35 L CB -0.345 41.616 42.059 -0.162 0.000 1.012 35 L HN 0.495 nan 8.230 nan 0.000 0.468 36 P HA 0.043 nan 4.420 nan 0.000 0.274 36 P C -0.518 176.771 177.300 -0.019 0.000 1.237 36 P CA -0.028 63.009 63.100 -0.105 0.000 0.793 36 P CB 0.738 32.352 31.700 -0.143 0.000 0.977 37 E N 0.542 120.656 120.200 -0.144 0.000 2.392 37 E HA -0.012 4.292 4.350 -0.077 0.000 0.256 37 E C 0.729 177.282 176.600 -0.077 0.000 1.145 37 E CA -0.381 55.976 56.400 -0.071 0.000 0.929 37 E CB 0.250 29.908 29.700 -0.070 0.000 0.998 37 E HN 0.380 nan 8.360 nan 0.000 0.442 38 D N 1.600 122.067 120.400 0.112 0.000 2.160 38 D HA -0.228 4.366 4.640 -0.077 0.000 0.189 38 D C 1.777 178.131 176.300 0.090 0.000 1.003 38 D CA 1.537 55.623 54.000 0.143 0.000 0.846 38 D CB -0.295 40.621 40.800 0.193 0.000 0.949 38 D HN 0.682 nan 8.370 nan 0.000 0.446 39 W N 1.506 122.850 121.300 0.073 0.000 2.350 39 W HA -0.108 4.496 4.660 -0.093 0.000 0.289 39 W C 1.420 177.974 176.519 0.059 0.000 1.215 39 W CA 0.818 58.199 57.345 0.058 0.000 1.236 39 W CB -0.883 28.603 29.460 0.043 0.000 1.130 39 W HN 0.083 nan 8.180 nan 0.000 0.541 40 E N 0.565 120.279 120.200 -0.811 0.000 2.106 40 E HA -0.181 4.123 4.350 -0.077 0.000 0.192 40 E C 2.308 178.749 176.600 -0.264 0.000 0.984 40 E CA 1.361 57.292 56.400 -0.781 0.000 0.806 40 E CB -0.089 29.054 29.700 -0.929 0.000 0.750 40 E HN 0.104 nan 8.360 nan 0.000 0.458 41 I N 1.424 121.889 120.570 -0.176 0.000 2.233 41 I HA -0.189 3.934 4.170 -0.077 0.000 0.243 41 I C 2.081 178.244 176.117 0.076 0.000 1.093 41 I CA 1.346 62.598 61.300 -0.081 0.000 1.380 41 I CB -1.124 36.790 38.000 -0.143 0.000 1.067 41 I HN 0.116 nan 8.210 nan 0.000 0.413 42 E N 0.660 120.912 120.200 0.086 0.000 2.085 42 E HA -0.278 4.026 4.350 -0.077 0.000 0.194 42 E C 2.087 178.771 176.600 0.140 0.000 0.994 42 E CA 1.398 57.884 56.400 0.144 0.000 0.801 42 E CB -0.168 29.628 29.700 0.160 0.000 0.743 42 E HN 0.489 nan 8.360 nan 0.000 0.453 43 E N 0.057 120.337 120.200 0.134 0.000 2.160 43 E HA -0.174 4.129 4.350 -0.077 0.000 0.195 43 E C 1.686 178.341 176.600 0.092 0.000 0.991 43 E CA 1.207 57.686 56.400 0.133 0.000 0.810 43 E CB 0.152 29.950 29.700 0.163 0.000 0.742 43 E HN 0.034 nan 8.360 nan 0.000 0.466 44 S N -1.286 114.464 115.700 0.084 0.000 2.468 44 S HA 0.025 4.449 4.470 -0.077 0.000 0.226 44 S C 0.814 175.312 174.600 -0.171 0.000 1.051 44 S CA 0.095 58.318 58.200 0.038 0.000 0.943 44 S CB 0.001 63.231 63.200 0.051 0.000 0.810 44 S HN 0.402 nan 8.310 nan 0.000 0.509 45 W N 0.917 122.198 121.300 -0.031 0.000 3.013 45 W HA 0.399 5.014 4.660 -0.075 0.000 0.280 45 W C 1.756 178.258 176.519 -0.028 0.000 1.249 45 W CA 0.363 57.691 57.345 -0.029 0.000 1.577 45 W CB -0.003 29.479 29.460 0.037 0.000 1.057 45 W HN 0.418 nan 8.180 nan 0.000 0.613 46 G N 0.277 109.178 108.800 0.170 0.000 2.258 46 G HA2 -0.286 3.628 3.960 -0.077 0.000 0.233 46 G HA3 -0.286 3.628 3.960 -0.077 0.000 0.233 46 G C -0.373 174.595 174.900 0.114 0.000 1.006 46 G CA 0.268 45.422 45.100 0.089 0.000 0.620 46 G HN 0.279 nan 8.290 nan 0.000 0.511 47 D N -1.622 118.893 120.400 0.191 0.000 2.871 47 D HA 0.426 5.020 4.640 -0.077 0.000 0.209 47 D C 0.985 177.416 176.300 0.217 0.000 1.292 47 D CA -0.219 53.889 54.000 0.180 0.000 0.869 47 D CB 0.747 41.641 40.800 0.158 0.000 1.663 47 D HN -0.025 nan 8.370 nan 0.000 0.557 48 K N 2.544 123.035 120.400 0.152 0.000 2.026 48 K HA -0.151 4.123 4.320 -0.077 0.000 0.208 48 K C 0.544 177.202 176.600 0.096 0.000 1.048 48 K CA 1.600 57.953 56.287 0.110 0.000 0.929 48 K CB -0.029 32.524 32.500 0.089 0.000 0.713 48 K HN 0.542 nan 8.250 nan 0.000 0.439 49 D N -0.327 120.131 120.400 0.097 0.000 2.144 49 D HA -0.162 4.432 4.640 -0.077 0.000 0.199 49 D C 1.771 178.094 176.300 0.038 0.000 0.984 49 D CA 0.876 54.908 54.000 0.053 0.000 0.834 49 D CB -0.390 40.447 40.800 0.061 0.000 0.955 49 D HN 0.317 nan 8.370 nan 0.000 0.465 50 Y N 0.166 120.470 120.300 0.006 0.000 2.181 50 Y HA -0.327 4.175 4.550 -0.079 0.000 0.288 50 Y C 2.302 178.148 175.900 -0.089 0.000 1.146 50 Y CA 1.463 59.558 58.100 -0.008 0.000 1.164 50 Y CB -0.451 38.043 38.460 0.057 0.000 0.982 50 Y HN -0.024 nan 8.280 nan 0.000 0.515 51 Y N 0.510 120.700 120.300 -0.182 0.000 2.128 51 Y HA -0.275 4.225 4.550 -0.084 0.000 0.284 51 Y C 2.012 177.602 175.900 -0.516 0.000 1.154 51 Y CA 1.996 59.753 58.100 -0.572 0.000 1.149 51 Y CB -0.695 37.380 38.460 -0.641 0.000 0.976 51 Y HN 0.181 nan 8.280 nan 0.000 0.505 52 L N -0.247 120.690 121.223 -0.478 0.000 2.046 52 L HA -0.218 4.076 4.340 -0.077 0.000 0.208 52 L C 2.778 179.395 176.870 -0.421 0.000 1.077 52 L CA 1.689 56.245 54.840 -0.473 0.000 0.747 52 L CB -1.026 40.894 42.059 -0.233 0.000 0.896 52 L HN 0.385 nan 8.230 nan 0.000 0.432 53 S N -0.054 115.429 115.700 -0.361 0.000 2.402 53 S HA -0.138 4.285 4.470 -0.077 0.000 0.229 53 S C 1.967 176.324 174.600 -0.405 0.000 1.021 53 S CA 0.678 58.688 58.200 -0.316 0.000 0.974 53 S CB -0.385 62.658 63.200 -0.260 0.000 0.800 53 S HN 0.222 nan 8.310 nan 0.000 0.484 54 I N 1.903 122.113 120.570 -0.600 0.000 2.493 54 I HA -0.016 4.108 4.170 -0.077 0.000 0.254 54 I C 2.312 178.156 176.117 -0.453 0.000 1.160 54 I CA 0.748 61.706 61.300 -0.570 0.000 1.445 54 I CB -1.269 36.298 38.000 -0.721 0.000 1.086 54 I HN 0.370 nan 8.210 nan 0.000 0.433 55 L N 0.133 121.039 121.223 -0.527 0.000 2.056 55 L HA -0.205 4.089 4.340 -0.077 0.000 0.207 55 L C 2.533 179.279 176.870 -0.206 0.000 1.078 55 L CA 1.303 55.922 54.840 -0.369 0.000 0.749 55 L CB -0.495 41.328 42.059 -0.393 0.000 0.901 55 L HN 0.174 nan 8.230 nan 0.000 0.433 56 K N 0.210 120.488 120.400 -0.203 0.000 2.026 56 K HA -0.225 4.049 4.320 -0.077 0.000 0.208 56 K C 2.157 178.691 176.600 -0.108 0.000 1.048 56 K CA 1.265 57.478 56.287 -0.123 0.000 0.929 56 K CB -0.167 32.264 32.500 -0.114 0.000 0.713 56 K HN 0.134 nan 8.250 nan 0.000 0.439 57 K N 1.410 121.724 120.400 -0.143 0.000 2.113 57 K HA -0.169 4.105 4.320 -0.077 0.000 0.208 57 K C 0.960 177.508 176.600 -0.087 0.000 1.047 57 K CA 1.649 57.869 56.287 -0.112 0.000 0.928 57 K CB -0.086 32.332 32.500 -0.137 0.000 0.716 57 K HN 0.177 nan 8.250 nan 0.000 0.446 58 N N -0.788 117.851 118.700 -0.102 0.000 2.370 58 N HA 0.049 4.743 4.740 -0.077 0.000 0.198 58 N C 0.208 175.699 175.510 -0.033 0.000 1.156 58 N CA 0.365 53.375 53.050 -0.068 0.000 0.839 58 N CB 0.723 39.158 38.487 -0.088 0.000 0.989 58 N HN 0.398 nan 8.380 nan 0.000 0.468 59 G N 0.518 109.298 108.800 -0.033 0.000 2.137 59 G HA2 -0.255 3.659 3.960 -0.077 0.000 0.237 59 G HA3 -0.255 3.659 3.960 -0.077 0.000 0.237 59 G C -0.191 174.715 174.900 0.011 0.000 1.002 59 G CA -0.138 44.957 45.100 -0.008 0.000 0.702 59 G HN 0.192 nan 8.290 nan 0.000 0.515 60 L N -0.347 120.880 121.223 0.007 0.000 2.334 60 L HA 0.551 4.845 4.340 -0.077 0.000 0.273 60 L C 0.462 177.356 176.870 0.040 0.000 1.013 60 L CA -0.922 53.943 54.840 0.042 0.000 0.816 60 L CB 1.674 43.777 42.059 0.073 0.000 1.278 60 L HN 0.115 nan 8.230 nan 0.000 0.431 61 Q N 4.091 123.948 119.800 0.095 0.000 2.398 61 Q HA 0.343 4.637 4.340 -0.077 0.000 0.251 61 Q C -2.404 173.747 176.000 0.253 0.000 0.999 61 Q CA -1.704 54.195 55.803 0.159 0.000 0.874 61 Q CB 1.586 30.435 28.738 0.185 0.000 1.215 61 Q HN 0.283 nan 8.270 nan 0.000 0.470 62 P HA 0.356 nan 4.420 nan 0.000 0.290 62 P C -1.286 175.899 177.300 -0.193 0.000 1.283 62 P CA -0.762 62.334 63.100 -0.007 0.000 0.869 62 P CB 1.534 33.172 31.700 -0.104 0.000 1.100 63 L N 2.784 123.752 121.223 -0.425 0.000 2.441 63 L HA 0.421 4.715 4.340 -0.077 0.000 0.270 63 L C -1.021 175.635 176.870 -0.356 0.000 0.973 63 L CA -0.626 53.812 54.840 -0.669 0.000 0.842 63 L CB 1.238 42.302 42.059 -1.658 0.000 1.239 63 L HN 0.417 nan 8.230 nan 0.000 0.406 64 H N 6.049 124.934 119.070 -0.309 0.000 2.705 64 H HA 0.541 5.097 4.556 0.000 0.000 0.291 64 H C -0.993 174.216 175.328 -0.198 0.000 1.085 64 H CA -0.403 55.519 56.048 -0.210 0.000 1.357 64 H CB 0.501 30.188 29.762 -0.125 0.000 1.419 64 H HN 0.568 nan 8.280 nan 0.000 0.462 65 I N 8.625 129.107 120.570 -0.145 0.000 2.595 65 I HA 0.225 4.349 4.170 -0.077 0.000 0.275 65 I C -2.384 173.603 176.117 -0.216 0.000 1.092 65 I CA -2.054 59.106 61.300 -0.234 0.000 1.145 65 I CB 1.533 39.428 38.000 -0.175 0.000 1.276 65 I HN 0.447 nan 8.210 nan 0.000 0.497 66 P HA 0.151 nan 4.420 nan 0.000 0.262 66 P C -0.634 176.596 177.300 -0.117 0.000 1.199 66 P CA 0.576 63.548 63.100 -0.212 0.000 0.763 66 P CB 0.368 31.906 31.700 -0.270 0.000 0.790 67 I N 5.855 126.377 120.570 -0.080 0.000 2.499 67 I HA 0.314 4.438 4.170 -0.077 0.000 0.288 67 I C -2.363 173.729 176.117 -0.041 0.000 1.048 67 I CA -3.053 58.202 61.300 -0.076 0.000 1.062 67 I CB 2.519 40.455 38.000 -0.108 0.000 1.238 67 I HN 0.064 nan 8.210 nan 0.000 0.426 68 P HA -0.029 nan 4.420 nan 0.000 0.266 68 P C -0.695 176.621 177.300 0.028 0.000 1.195 68 P CA -0.060 63.066 63.100 0.043 0.000 0.768 68 P CB 0.419 32.149 31.700 0.050 0.000 0.838 69 D N 2.086 122.528 120.400 0.069 0.000 2.488 69 D HA 0.172 4.766 4.640 -0.077 0.000 0.238 69 D C 1.455 177.782 176.300 0.044 0.000 1.138 69 D CA 1.839 55.870 54.000 0.051 0.000 0.873 69 D CB -0.238 40.623 40.800 0.101 0.000 1.183 69 D HN 0.639 nan 8.370 nan 0.000 0.458 70 G N 2.036 110.849 108.800 0.021 0.000 2.189 70 G HA2 -0.174 3.740 3.960 -0.077 0.000 0.267 70 G HA3 -0.174 3.740 3.960 -0.077 0.000 0.267 70 G C 0.659 175.559 174.900 0.000 0.000 0.975 70 G CA 0.527 45.639 45.100 0.020 0.000 0.644 70 G HN 0.889 nan 8.290 nan 0.000 0.537 71 G N -1.536 107.249 108.800 -0.025 0.000 2.828 71 G HA2 0.920 4.834 3.960 -0.077 0.000 0.244 71 G HA3 0.920 4.834 3.960 -0.077 0.000 0.244 71 G C -0.073 174.737 174.900 -0.150 0.000 1.365 71 G CA 0.426 45.488 45.100 -0.063 0.000 1.041 71 G HN 1.633 nan 8.290 nan 0.000 0.560 72 V N -3.056 116.721 119.914 -0.228 0.000 3.130 72 V HA 0.829 4.903 4.120 -0.077 0.000 0.310 72 V C -2.701 173.136 176.094 -0.429 0.000 1.158 72 V CA -2.148 59.865 62.300 -0.478 0.000 1.029 72 V CB 1.989 33.376 31.823 -0.726 0.000 1.057 72 V HN 0.706 nan 8.190 nan 0.000 0.436 73 P HA 0.291 nan 4.420 nan 0.000 0.274 73 P C 0.030 177.234 177.300 -0.160 0.000 1.231 73 P CA 0.149 63.084 63.100 -0.276 0.000 0.790 73 P CB 1.301 32.892 31.700 -0.181 0.000 0.951 74 S N 0.767 116.460 115.700 -0.011 0.000 2.634 74 S HA 0.092 4.516 4.470 -0.077 0.000 0.261 74 S C 0.900 175.633 174.600 0.222 0.000 1.271 74 S CA -0.222 58.027 58.200 0.083 0.000 0.985 74 S CB 0.038 63.280 63.200 0.069 0.000 0.968 74 S HN 0.352 nan 8.310 nan 0.000 0.568 75 D N 0.920 121.501 120.400 0.301 0.000 2.117 75 D HA -0.038 4.556 4.640 -0.077 0.000 0.197 75 D C 2.146 178.726 176.300 0.466 0.000 0.987 75 D CA 1.491 55.805 54.000 0.523 0.000 0.829 75 D CB -0.664 40.383 40.800 0.411 0.000 0.961 75 D HN 0.514 nan 8.370 nan 0.000 0.460 76 S N 0.536 116.393 115.700 0.261 0.000 2.356 76 S HA -0.161 4.262 4.470 -0.077 0.000 0.223 76 S C 1.932 176.632 174.600 0.166 0.000 1.032 76 S CA 0.889 59.201 58.200 0.187 0.000 1.005 76 S CB -0.188 63.075 63.200 0.106 0.000 0.867 76 S HN 0.354 nan 8.310 nan 0.000 0.449 77 Q N -0.522 119.361 119.800 0.138 0.000 2.124 77 Q HA -0.103 4.190 4.340 -0.077 0.000 0.202 77 Q C 1.876 177.966 176.000 0.151 0.000 0.977 77 Q CA 1.276 57.132 55.803 0.089 0.000 0.850 77 Q CB -0.242 28.516 28.738 0.033 0.000 0.901 77 Q HN 0.514 nan 8.270 nan 0.000 0.429 78 F N 1.063 121.043 119.950 0.050 0.000 2.163 78 F HA -0.161 4.313 4.527 -0.088 0.000 0.297 78 F C 1.899 177.710 175.800 0.019 0.000 1.094 78 F CA 0.758 58.753 58.000 -0.007 0.000 1.290 78 F CB -0.370 38.585 39.000 -0.075 0.000 1.017 78 F HN 0.048 nan 8.300 nan 0.000 0.483 79 L N 0.066 121.386 121.223 0.162 0.000 2.042 79 L HA -0.181 4.113 4.340 -0.077 0.000 0.210 79 L C 2.208 179.078 176.870 0.001 0.000 1.076 79 L CA 2.525 57.447 54.840 0.137 0.000 0.749 79 L CB -1.433 40.814 42.059 0.314 0.000 0.893 79 L HN 0.164 nan 8.230 nan 0.000 0.432 80 T N 0.060 114.640 114.554 0.043 0.000 2.708 80 T HA -0.168 4.136 4.350 -0.077 0.000 0.266 80 T C 2.000 176.714 174.700 0.023 0.000 1.037 80 T CA 2.057 64.176 62.100 0.032 0.000 1.146 80 T CB -0.342 68.538 68.868 0.019 0.000 0.865 80 T HN 0.336 nan 8.240 nan 0.000 0.435 81 I N 0.673 121.231 120.570 -0.020 0.000 2.179 81 I HA -0.187 3.937 4.170 -0.077 0.000 0.242 81 I C 2.561 178.679 176.117 0.001 0.000 1.088 81 I CA 1.107 62.408 61.300 0.002 0.000 1.357 81 I CB -0.302 37.712 38.000 0.024 0.000 1.051 81 I HN 0.222 nan 8.210 nan 0.000 0.409 82 M N 0.290 119.753 119.600 -0.229 0.000 2.159 82 M HA -0.183 4.251 4.480 -0.077 0.000 0.263 82 M C 2.212 178.453 176.300 -0.097 0.000 1.063 82 M CA 1.725 56.889 55.300 -0.227 0.000 1.110 82 M CB -0.991 31.299 32.600 -0.516 0.000 1.374 82 M HN 0.181 nan 8.290 nan 0.000 0.411 83 K N -1.006 119.351 120.400 -0.071 0.000 2.097 83 K HA -0.197 4.077 4.320 -0.077 0.000 0.205 83 K C 1.994 178.619 176.600 0.042 0.000 1.050 83 K CA 1.188 57.447 56.287 -0.046 0.000 0.938 83 K CB -0.301 32.191 32.500 -0.014 0.000 0.718 83 K HN 0.499 nan 8.250 nan 0.000 0.442 84 W N 2.092 123.349 121.300 -0.071 0.000 2.354 84 W HA -0.184 4.446 4.660 -0.050 0.000 0.315 84 W C 1.401 177.901 176.519 -0.032 0.000 1.206 84 W CA 1.230 58.547 57.345 -0.046 0.000 1.290 84 W CB -0.402 29.032 29.460 -0.042 0.000 1.152 84 W HN -0.013 nan 8.180 nan 0.000 0.489 85 L N 0.566 121.856 121.223 0.110 0.000 2.131 85 L HA -0.260 4.034 4.340 -0.077 0.000 0.210 85 L C 2.441 179.304 176.870 -0.011 0.000 1.092 85 L CA 0.768 55.615 54.840 0.013 0.000 0.759 85 L CB -0.923 41.233 42.059 0.163 0.000 0.903 85 L HN 0.010 nan 8.230 nan 0.000 0.435 86 L N -0.671 120.553 121.223 0.001 0.000 2.375 86 L HA -0.030 4.264 4.340 -0.077 0.000 0.215 86 L C 2.722 179.545 176.870 -0.080 0.000 1.108 86 L CA 1.427 56.255 54.840 -0.020 0.000 0.830 86 L CB -0.679 41.322 42.059 -0.097 0.000 0.959 86 L HN 0.276 nan 8.230 nan 0.000 0.457 87 S N -1.564 114.054 115.700 -0.137 0.000 2.474 87 S HA -0.006 4.418 4.470 -0.077 0.000 0.235 87 S C 0.592 175.093 174.600 -0.164 0.000 0.997 87 S CA 0.537 58.652 58.200 -0.141 0.000 0.949 87 S CB -0.040 63.069 63.200 -0.152 0.000 0.766 87 S HN 0.334 nan 8.310 nan 0.000 0.517 88 E N 0.551 120.623 120.200 -0.214 0.000 2.432 88 E HA 0.261 4.565 4.350 -0.077 0.000 0.272 88 E C -0.137 176.375 176.600 -0.145 0.000 0.937 88 E CA -0.242 56.043 56.400 -0.192 0.000 0.812 88 E CB 1.741 31.274 29.700 -0.279 0.000 1.377 88 E HN 0.307 nan 8.360 nan 0.000 0.399 89 K N 1.936 122.291 120.400 -0.074 0.000 2.032 89 K HA -0.090 4.184 4.320 -0.077 0.000 0.209 89 K C 0.177 176.751 176.600 -0.043 0.000 1.048 89 K CA 1.290 57.559 56.287 -0.029 0.000 0.927 89 K CB 0.370 32.867 32.500 -0.004 0.000 0.712 89 K HN 0.379 nan 8.250 nan 0.000 0.441 90 E N -0.841 119.322 120.200 -0.062 0.000 2.277 90 E HA 0.234 4.538 4.350 -0.077 0.000 0.274 90 E C 0.010 176.586 176.600 -0.041 0.000 1.022 90 E CA 0.074 56.433 56.400 -0.069 0.000 0.853 90 E CB 1.234 30.885 29.700 -0.082 0.000 1.086 90 E HN 0.458 nan 8.360 nan 0.000 0.397 91 G N 2.662 111.462 108.800 -0.001 0.000 2.246 91 G HA2 -0.244 3.670 3.960 -0.077 0.000 0.273 91 G HA3 -0.244 3.670 3.960 -0.077 0.000 0.273 91 G C -0.353 174.631 174.900 0.140 0.000 1.055 91 G CA -0.306 44.882 45.100 0.147 0.000 0.851 91 G HN 0.489 nan 8.290 nan 0.000 0.500 92 N N -0.330 118.443 118.700 0.120 0.000 2.434 92 N HA 0.523 5.217 4.740 -0.077 0.000 0.272 92 N C -0.409 175.083 175.510 -0.030 0.000 1.040 92 N CA -0.238 52.825 53.050 0.022 0.000 0.956 92 N CB 1.924 40.377 38.487 -0.056 0.000 1.108 92 N HN 0.329 nan 8.380 nan 0.000 0.481 93 L N 3.093 124.246 121.223 -0.117 0.000 2.365 93 L HA 0.530 4.823 4.340 -0.077 0.000 0.273 93 L C -1.087 175.653 176.870 -0.217 0.000 1.000 93 L CA -0.714 53.935 54.840 -0.319 0.000 0.819 93 L CB 1.859 43.580 42.059 -0.564 0.000 1.284 93 L HN 0.157 nan 8.230 nan 0.000 0.418 94 V N 4.570 124.334 119.914 -0.251 0.000 2.495 94 V HA 0.613 4.686 4.120 -0.077 0.000 0.298 94 V C -1.002 175.006 176.094 -0.142 0.000 1.031 94 V CA -0.499 61.708 62.300 -0.155 0.000 0.871 94 V CB 1.520 33.278 31.823 -0.108 0.000 0.988 94 V HN 1.028 nan 8.190 nan 0.000 0.432 95 H N 1.847 120.825 119.070 -0.153 0.000 2.930 95 H HA 0.835 5.350 4.556 -0.069 0.000 0.371 95 H C -0.323 174.988 175.328 -0.029 0.000 1.169 95 H CA -0.059 55.927 56.048 -0.104 0.000 1.157 95 H CB 1.919 31.623 29.762 -0.098 0.000 1.789 95 H HN 0.575 nan 8.280 nan 0.000 0.547 96 S N 1.541 117.310 115.700 0.115 0.000 3.831 96 S HA 0.383 4.807 4.470 -0.077 0.000 0.222 96 S C 0.615 175.326 174.600 0.185 0.000 1.036 96 S CA -0.007 58.218 58.200 0.042 0.000 1.519 96 S CB 0.340 63.549 63.200 0.015 0.000 1.039 96 S HN 0.364 nan 8.310 nan 0.000 0.690 97 V N 0.843 120.802 119.914 0.075 0.000 2.521 97 V HA 0.277 4.351 4.120 -0.077 0.000 0.239 97 V C 2.408 178.545 176.094 0.072 0.000 1.053 97 V CA 1.636 63.971 62.300 0.057 0.000 1.073 97 V CB -0.869 30.939 31.823 -0.025 0.000 0.746 97 V HN 0.930 nan 8.190 nan 0.000 0.476 98 G N -1.146 107.690 108.800 0.060 0.000 2.838 98 G HA2 0.342 4.256 3.960 -0.077 0.000 0.210 98 G HA3 0.342 4.256 3.960 -0.077 0.000 0.210 98 G C 1.251 176.211 174.900 0.099 0.000 1.153 98 G CA 0.714 45.852 45.100 0.064 0.000 0.778 98 G HN 0.971 nan 8.290 nan 0.000 0.539 99 G N -0.135 108.736 108.800 0.119 0.000 2.153 99 G HA2 -0.292 3.622 3.960 -0.077 0.000 0.252 99 G HA3 -0.292 3.622 3.960 -0.077 0.000 0.252 99 G C 0.907 175.916 174.900 0.183 0.000 0.994 99 G CA 0.761 45.961 45.100 0.167 0.000 0.698 99 G HN 0.467 nan 8.290 nan 0.000 0.521 100 I N -0.947 119.685 120.570 0.102 0.000 3.570 100 I HA 0.261 4.384 4.170 -0.077 0.000 0.270 100 I C 2.655 178.800 176.117 0.046 0.000 1.162 100 I CA 0.885 62.222 61.300 0.063 0.000 1.413 100 I CB -0.368 37.652 38.000 0.032 0.000 1.437 100 I HN 0.147 nan 8.210 nan 0.000 0.457 101 G N 0.993 109.815 108.800 0.036 0.000 2.551 101 G HA2 -0.112 3.802 3.960 -0.077 0.000 0.214 101 G HA3 -0.112 3.802 3.960 -0.077 0.000 0.214 101 G C 1.631 176.538 174.900 0.012 0.000 1.250 101 G CA 0.322 45.436 45.100 0.022 0.000 0.825 101 G HN 0.115 nan 8.290 nan 0.000 0.549 102 R N -0.268 120.230 120.500 -0.003 0.000 2.096 102 R HA -0.004 4.290 4.340 -0.077 0.000 0.235 102 R C 2.857 179.151 176.300 -0.010 0.000 1.127 102 R CA 1.637 57.718 56.100 -0.031 0.000 0.968 102 R CB -0.600 29.669 30.300 -0.052 0.000 0.861 102 R HN 0.293 nan 8.270 nan 0.000 0.440 103 T N -0.157 114.409 114.554 0.019 0.000 2.737 103 T HA -0.097 4.206 4.350 -0.077 0.000 0.265 103 T C 1.909 176.656 174.700 0.079 0.000 1.038 103 T CA 1.503 63.629 62.100 0.043 0.000 1.144 103 T CB -0.487 68.428 68.868 0.078 0.000 0.866 103 T HN 0.535 nan 8.240 nan 0.000 0.434 104 G N 1.013 109.865 108.800 0.087 0.000 2.422 104 G HA2 -0.217 3.697 3.960 -0.077 0.000 0.218 104 G HA3 -0.217 3.697 3.960 -0.077 0.000 0.218 104 G C 1.717 176.665 174.900 0.081 0.000 1.146 104 G CA 1.466 46.618 45.100 0.087 0.000 0.769 104 G HN 0.446 nan 8.290 nan 0.000 0.547 105 T N 1.684 116.275 114.554 0.061 0.000 2.708 105 T HA -0.091 4.212 4.350 -0.077 0.000 0.266 105 T C 2.341 177.115 174.700 0.124 0.000 1.037 105 T CA 0.989 63.134 62.100 0.074 0.000 1.146 105 T CB -0.083 68.794 68.868 0.015 0.000 0.865 105 T HN 0.094 nan 8.240 nan 0.000 0.435 106 I N 1.102 121.736 120.570 0.106 0.000 2.252 106 I HA -0.044 4.080 4.170 -0.077 0.000 0.245 106 I C 2.353 178.597 176.117 0.211 0.000 1.102 106 I CA 1.160 62.568 61.300 0.180 0.000 1.385 106 I CB -1.338 36.733 38.000 0.118 0.000 1.064 106 I HN 0.274 nan 8.210 nan 0.000 0.414 107 L N 0.646 121.958 121.223 0.149 0.000 2.046 107 L HA -0.159 4.134 4.340 -0.077 0.000 0.208 107 L C 2.766 179.765 176.870 0.214 0.000 1.077 107 L CA 1.346 56.280 54.840 0.157 0.000 0.747 107 L CB -0.735 41.401 42.059 0.129 0.000 0.896 107 L HN 0.175 nan 8.230 nan 0.000 0.432 108 A N -0.739 122.181 122.820 0.167 0.000 1.969 108 A HA -0.148 4.126 4.320 -0.077 0.000 0.218 108 A C 2.508 180.181 177.584 0.147 0.000 1.169 108 A CA 1.794 53.914 52.037 0.138 0.000 0.635 108 A CB -0.448 18.608 19.000 0.094 0.000 0.810 108 A HN 0.353 nan 8.150 nan 0.000 0.445 109 S N -1.587 114.226 115.700 0.188 0.000 2.368 109 S HA -0.165 4.259 4.470 -0.077 0.000 0.225 109 S C 1.803 176.546 174.600 0.238 0.000 1.030 109 S CA 1.423 59.741 58.200 0.198 0.000 0.999 109 S CB -0.576 62.838 63.200 0.357 0.000 0.844 109 S HN 0.688 nan 8.310 nan 0.000 0.459 110 Y N 2.329 122.716 120.300 0.145 0.000 2.114 110 Y HA -0.180 4.322 4.550 -0.079 0.000 0.282 110 Y C 1.888 177.834 175.900 0.075 0.000 1.165 110 Y CA 1.500 59.657 58.100 0.095 0.000 1.148 110 Y CB -0.401 38.111 38.460 0.087 0.000 0.972 110 Y HN 0.159 nan 8.280 nan 0.000 0.504 111 L N -0.725 120.611 121.223 0.190 0.000 2.109 111 L HA -0.194 4.100 4.340 -0.077 0.000 0.207 111 L C 2.405 179.287 176.870 0.019 0.000 1.086 111 L CA 1.158 56.052 54.840 0.089 0.000 0.760 111 L CB -0.572 41.571 42.059 0.140 0.000 0.910 111 L HN 0.247 nan 8.230 nan 0.000 0.437 112 I N -0.079 120.511 120.570 0.035 0.000 2.208 112 I HA -0.330 3.794 4.170 -0.077 0.000 0.245 112 I C 2.366 178.483 176.117 0.001 0.000 1.097 112 I CA 1.541 62.849 61.300 0.014 0.000 1.363 112 I CB -0.167 37.834 38.000 0.002 0.000 1.051 112 I HN 0.245 nan 8.210 nan 0.000 0.413 113 L N -0.296 120.918 121.223 -0.016 0.000 2.127 113 L HA -0.095 4.199 4.340 -0.077 0.000 0.203 113 L C 2.712 179.547 176.870 -0.058 0.000 1.080 113 L CA 1.680 56.510 54.840 -0.017 0.000 0.768 113 L CB -0.806 41.243 42.059 -0.016 0.000 0.924 113 L HN 0.368 nan 8.230 nan 0.000 0.444 114 T N -4.023 110.427 114.554 -0.174 0.000 3.043 114 T HA -0.024 4.280 4.350 -0.077 0.000 0.263 114 T C 1.327 175.972 174.700 -0.091 0.000 1.094 114 T CA 0.594 62.584 62.100 -0.183 0.000 1.127 114 T CB 0.083 68.695 68.868 -0.426 0.000 0.905 114 T HN 0.295 nan 8.240 nan 0.000 0.490 115 E N 0.349 120.513 120.200 -0.060 0.000 2.630 115 E HA 0.372 4.676 4.350 -0.077 0.000 0.218 115 E C 0.929 177.525 176.600 -0.007 0.000 0.977 115 E CA -0.167 56.221 56.400 -0.019 0.000 1.038 115 E CB 0.592 30.296 29.700 0.006 0.000 1.051 115 E HN 0.540 nan 8.360 nan 0.000 0.487 116 G N 2.364 111.159 108.800 -0.008 0.000 2.356 116 G HA2 -0.290 3.623 3.960 -0.077 0.000 0.296 116 G HA3 -0.290 3.623 3.960 -0.077 0.000 0.296 116 G C 0.087 174.991 174.900 0.007 0.000 1.022 116 G CA 0.402 45.504 45.100 0.002 0.000 0.961 116 G HN 0.161 nan 8.290 nan 0.000 0.510 117 L N -0.804 120.425 121.223 0.010 0.000 2.399 117 L HA 0.501 4.795 4.340 -0.077 0.000 0.265 117 L C 1.060 177.936 176.870 0.010 0.000 1.089 117 L CA -1.012 53.836 54.840 0.014 0.000 0.802 117 L CB 0.799 42.871 42.059 0.023 0.000 1.180 117 L HN 0.271 nan 8.230 nan 0.000 0.454 118 E N 0.214 120.419 120.200 0.009 0.000 2.376 118 E HA 0.065 4.369 4.350 -0.077 0.000 0.254 118 E C 0.872 177.475 176.600 0.003 0.000 1.213 118 E CA -0.596 55.807 56.400 0.004 0.000 0.945 118 E CB 1.056 30.759 29.700 0.005 0.000 1.057 118 E HN 0.322 nan 8.360 nan 0.000 0.479 119 V N 1.611 121.522 119.914 -0.005 0.000 2.237 119 V HA -0.279 3.795 4.120 -0.077 0.000 0.245 119 V C 2.356 178.454 176.094 0.007 0.000 1.046 119 V CA 2.199 64.496 62.300 -0.007 0.000 1.007 119 V CB -0.855 30.957 31.823 -0.020 0.000 0.638 119 V HN 0.736 nan 8.190 nan 0.000 0.445 120 E N 0.771 120.976 120.200 0.008 0.000 2.097 120 E HA -0.252 4.052 4.350 -0.077 0.000 0.196 120 E C 2.163 178.773 176.600 0.017 0.000 1.000 120 E CA 2.165 58.573 56.400 0.013 0.000 0.804 120 E CB -0.921 28.787 29.700 0.012 0.000 0.740 120 E HN 0.554 nan 8.360 nan 0.000 0.454 121 S N 1.495 117.205 115.700 0.017 0.000 2.368 121 S HA 0.015 4.439 4.470 -0.077 0.000 0.224 121 S C 2.176 176.794 174.600 0.030 0.000 1.029 121 S CA 1.162 59.374 58.200 0.021 0.000 0.988 121 S CB -0.321 62.891 63.200 0.020 0.000 0.838 121 S HN 0.570 nan 8.310 nan 0.000 0.462 122 A N 1.724 124.563 122.820 0.033 0.000 1.877 122 A HA -0.035 4.239 4.320 -0.077 0.000 0.216 122 A C 2.069 179.683 177.584 0.051 0.000 1.186 122 A CA 1.226 53.293 52.037 0.049 0.000 0.620 122 A CB -0.765 18.265 19.000 0.050 0.000 0.822 122 A HN 0.478 nan 8.150 nan 0.000 0.443 123 I N -0.272 120.321 120.570 0.038 0.000 2.286 123 I HA -0.254 3.870 4.170 -0.077 0.000 0.248 123 I C 2.260 178.392 176.117 0.025 0.000 1.115 123 I CA 1.928 63.248 61.300 0.034 0.000 1.392 123 I CB -0.487 37.528 38.000 0.025 0.000 1.065 123 I HN 0.434 nan 8.210 nan 0.000 0.418 124 D N 0.862 121.276 120.400 0.023 0.000 2.117 124 D HA -0.214 4.380 4.640 -0.077 0.000 0.197 124 D C 2.125 178.438 176.300 0.022 0.000 0.987 124 D CA 1.195 55.206 54.000 0.018 0.000 0.829 124 D CB 0.130 40.941 40.800 0.018 0.000 0.961 124 D HN 0.142 nan 8.370 nan 0.000 0.460 125 E N -0.086 120.135 120.200 0.035 0.000 2.077 125 E HA -0.118 4.186 4.350 -0.077 0.000 0.193 125 E C 2.406 179.036 176.600 0.049 0.000 0.989 125 E CA 0.668 57.096 56.400 0.047 0.000 0.800 125 E CB -0.290 29.449 29.700 0.065 0.000 0.746 125 E HN 0.284 nan 8.360 nan 0.000 0.452 126 V N 1.116 121.059 119.914 0.048 0.000 2.453 126 V HA -0.174 3.900 4.120 -0.077 0.000 0.247 126 V C 2.287 178.360 176.094 -0.035 0.000 1.048 126 V CA 1.386 63.708 62.300 0.038 0.000 1.049 126 V CB -0.436 31.421 31.823 0.057 0.000 0.672 126 V HN 0.160 nan 8.190 nan 0.000 0.457 127 R N -0.337 120.146 120.500 -0.029 0.000 2.237 127 R HA -0.004 4.290 4.340 -0.077 0.000 0.219 127 R C 2.167 178.433 176.300 -0.057 0.000 1.080 127 R CA 0.834 56.901 56.100 -0.056 0.000 0.995 127 R CB -0.327 29.956 30.300 -0.029 0.000 0.875 127 R HN 0.454 nan 8.270 nan 0.000 0.462 128 L N 0.208 121.414 121.223 -0.028 0.000 2.083 128 L HA -0.143 4.151 4.340 -0.077 0.000 0.209 128 L C 2.184 179.034 176.870 -0.032 0.000 1.083 128 L CA 1.122 55.954 54.840 -0.014 0.000 0.752 128 L CB -0.217 41.850 42.059 0.014 0.000 0.899 128 L HN 0.130 nan 8.230 nan 0.000 0.433 129 V N -4.422 115.454 119.914 -0.065 0.000 3.523 129 V HA 0.232 4.306 4.120 -0.077 0.000 0.255 129 V C 0.913 176.794 176.094 -0.354 0.000 1.226 129 V CA -0.169 62.068 62.300 -0.106 0.000 1.092 129 V CB 0.181 32.018 31.823 0.024 0.000 0.817 129 V HN 0.239 nan 8.190 nan 0.000 0.458 130 R N 2.067 122.306 120.500 -0.435 0.000 2.513 130 R HA 0.560 4.854 4.340 -0.077 0.000 0.283 130 R C -3.326 172.815 176.300 -0.263 0.000 1.535 130 R CA -2.862 52.890 56.100 -0.581 0.000 1.315 130 R CB 0.198 29.883 30.300 -1.026 0.000 1.163 130 R HN 0.225 nan 8.270 nan 0.000 0.573 131 P HA 0.108 nan 4.420 nan 0.000 0.261 131 P C 0.587 177.844 177.300 -0.072 0.000 1.173 131 P CA 1.508 64.553 63.100 -0.091 0.000 0.760 131 P CB 0.705 32.366 31.700 -0.065 0.000 0.783 132 G N 2.091 110.865 108.800 -0.044 0.000 2.179 132 G HA2 -0.251 3.663 3.960 -0.077 0.000 0.260 132 G HA3 -0.251 3.663 3.960 -0.077 0.000 0.260 132 G C 0.503 175.392 174.900 -0.018 0.000 0.977 132 G CA -0.002 45.084 45.100 -0.024 0.000 0.641 132 G HN 0.865 nan 8.290 nan 0.000 0.533 133 A N -0.174 122.625 122.820 -0.035 0.000 2.584 133 A HA 0.568 4.841 4.320 -0.077 0.000 0.239 133 A C 1.224 178.814 177.584 0.010 0.000 1.043 133 A CA 1.218 53.247 52.037 -0.013 0.000 0.756 133 A CB 0.137 19.123 19.000 -0.023 0.000 0.963 133 A HN 2.083 nan 8.150 nan 0.000 0.511 134 V N 2.359 122.286 119.914 0.022 0.000 3.283 134 V HA -0.188 3.885 4.120 -0.077 0.000 0.461 134 V C 0.837 176.946 176.094 0.026 0.000 0.682 134 V CA 1.111 63.427 62.300 0.027 0.000 1.989 134 V CB -2.277 29.565 31.823 0.031 0.000 2.451 134 V HN 1.153 nan 8.190 nan 0.000 0.496 135 Q N 1.508 121.325 119.800 0.028 0.000 2.324 135 Q HA 0.126 4.420 4.340 -0.077 0.000 0.207 135 Q C 1.162 177.191 176.000 0.048 0.000 0.928 135 Q CA 1.190 57.013 55.803 0.033 0.000 0.890 135 Q CB 0.703 29.459 28.738 0.030 0.000 1.001 135 Q HN 1.033 nan 8.270 nan 0.000 0.517 136 T N -3.252 111.333 114.554 0.051 0.000 2.948 136 T HA 0.152 4.455 4.350 -0.077 0.000 0.285 136 T C 0.446 175.212 174.700 0.110 0.000 1.019 136 T CA -0.772 61.377 62.100 0.082 0.000 1.013 136 T CB 1.031 69.943 68.868 0.074 0.000 1.117 136 T HN 0.137 nan 8.240 nan 0.000 0.533 137 Y N 0.557 120.870 120.300 0.021 0.000 2.145 137 Y HA -0.040 4.464 4.550 -0.077 0.000 0.286 137 Y C 2.560 178.479 175.900 0.033 0.000 1.145 137 Y CA 2.196 60.311 58.100 0.024 0.000 1.148 137 Y CB -0.312 38.161 38.460 0.020 0.000 0.981 137 Y HN 0.943 nan 8.280 nan 0.000 0.507 138 E N -0.242 119.971 120.200 0.021 0.000 2.118 138 E HA -0.300 4.004 4.350 -0.077 0.000 0.195 138 E C 2.054 178.618 176.600 -0.059 0.000 0.992 138 E CA 1.747 58.113 56.400 -0.057 0.000 0.804 138 E CB -0.114 29.599 29.700 0.023 0.000 0.741 138 E HN 0.691 nan 8.360 nan 0.000 0.458 139 Q N -0.020 119.766 119.800 -0.023 0.000 2.123 139 Q HA -0.144 4.149 4.340 -0.077 0.000 0.199 139 Q C 2.079 178.096 176.000 0.027 0.000 0.966 139 Q CA 1.374 57.182 55.803 0.009 0.000 0.845 139 Q CB 0.041 28.780 28.738 0.003 0.000 0.907 139 Q HN 0.368 nan 8.270 nan 0.000 0.439 140 E N 0.208 120.385 120.200 -0.039 0.000 2.051 140 E HA -0.180 4.124 4.350 -0.077 0.000 0.192 140 E C 1.993 178.520 176.600 -0.122 0.000 0.991 140 E CA 0.973 57.335 56.400 -0.064 0.000 0.799 140 E CB -0.028 29.633 29.700 -0.066 0.000 0.748 140 E HN 0.308 nan 8.360 nan 0.000 0.449 141 M N 0.056 119.510 119.600 -0.242 0.000 2.159 141 M HA -0.121 4.313 4.480 -0.077 0.000 0.263 141 M C 2.223 178.463 176.300 -0.099 0.000 1.063 141 M CA 1.174 56.333 55.300 -0.235 0.000 1.110 141 M CB -0.894 31.482 32.600 -0.372 0.000 1.374 141 M HN 0.123 nan 8.290 nan 0.000 0.411 142 F N 1.464 121.305 119.950 -0.182 0.000 2.069 142 F HA -0.198 4.289 4.527 -0.066 0.000 0.298 142 F C 2.061 177.749 175.800 -0.186 0.000 1.113 142 F CA 1.611 59.504 58.000 -0.179 0.000 1.214 142 F CB -0.551 38.325 39.000 -0.207 0.000 0.978 142 F HN 0.009 nan 8.300 nan 0.000 0.474 143 L N -0.505 120.587 121.223 -0.219 0.000 2.079 143 L HA -0.234 4.060 4.340 -0.077 0.000 0.210 143 L C 2.414 179.137 176.870 -0.246 0.000 1.081 143 L CA 0.761 55.431 54.840 -0.283 0.000 0.752 143 L CB -0.773 41.241 42.059 -0.075 0.000 0.896 143 L HN 0.259 nan 8.230 nan 0.000 0.433 144 L N -0.140 120.980 121.223 -0.171 0.000 2.027 144 L HA -0.162 4.132 4.340 -0.077 0.000 0.206 144 L C 2.763 179.558 176.870 -0.125 0.000 1.074 144 L CA 1.605 56.375 54.840 -0.117 0.000 0.745 144 L CB -0.610 41.396 42.059 -0.088 0.000 0.898 144 L HN 0.137 nan 8.230 nan 0.000 0.433 145 R N -1.186 119.217 120.500 -0.162 0.000 2.105 145 R HA -0.140 4.154 4.340 -0.077 0.000 0.239 145 R C 2.055 178.287 176.300 -0.113 0.000 1.135 145 R CA 1.668 57.698 56.100 -0.117 0.000 0.967 145 R CB -0.201 30.033 30.300 -0.109 0.000 0.861 145 R HN 0.249 nan 8.270 nan 0.000 0.442 146 V N 1.031 120.756 119.914 -0.316 0.000 2.307 146 V HA -0.206 3.867 4.120 -0.077 0.000 0.245 146 V C 2.322 178.384 176.094 -0.053 0.000 1.045 146 V CA 2.145 64.281 62.300 -0.273 0.000 1.024 146 V CB -0.535 30.861 31.823 -0.712 0.000 0.651 146 V HN 0.484 nan 8.190 nan 0.000 0.449 147 E N 0.424 120.569 120.200 -0.092 0.000 2.085 147 E HA -0.217 4.087 4.350 -0.077 0.000 0.194 147 E C 2.256 178.868 176.600 0.019 0.000 0.994 147 E CA 1.559 57.945 56.400 -0.023 0.000 0.801 147 E CB -0.499 29.180 29.700 -0.035 0.000 0.743 147 E HN 0.571 nan 8.360 nan 0.000 0.453 148 G N 0.699 109.503 108.800 0.008 0.000 2.440 148 G HA2 -0.226 3.688 3.960 -0.077 0.000 0.218 148 G HA3 -0.226 3.688 3.960 -0.077 0.000 0.218 148 G C 1.287 176.217 174.900 0.050 0.000 1.154 148 G CA 0.908 46.021 45.100 0.022 0.000 0.767 148 G HN 0.243 nan 8.290 nan 0.000 0.552 149 M N 0.208 119.870 119.600 0.103 0.000 2.866 149 M HA 0.318 4.752 4.480 -0.077 0.000 0.319 149 M C 1.731 178.163 176.300 0.220 0.000 1.244 149 M CA -0.376 54.991 55.300 0.112 0.000 0.974 149 M CB 0.662 33.299 32.600 0.062 0.000 1.291 149 M HN 0.154 nan 8.290 nan 0.000 0.513 150 R N 1.428 122.041 120.500 0.189 0.000 2.115 150 R HA -0.169 4.125 4.340 -0.077 0.000 0.239 150 R C 1.962 178.373 176.300 0.185 0.000 1.133 150 R CA 1.737 57.960 56.100 0.204 0.000 0.935 150 R CB 0.148 30.513 30.300 0.108 0.000 0.853 150 R HN 0.154 nan 8.270 nan 0.000 0.433 151 K N 0.147 120.608 120.400 0.102 0.000 2.103 151 K HA -0.122 4.151 4.320 -0.077 0.000 0.207 151 K C 2.160 178.797 176.600 0.062 0.000 1.048 151 K CA 1.511 57.841 56.287 0.072 0.000 0.930 151 K CB -0.568 31.951 32.500 0.033 0.000 0.716 151 K HN 0.180 nan 8.250 nan 0.000 0.444 152 S N -0.321 115.389 115.700 0.016 0.000 2.359 152 S HA -0.158 4.265 4.470 -0.077 0.000 0.224 152 S C 1.865 176.408 174.600 -0.095 0.000 1.035 152 S CA 1.223 59.369 58.200 -0.091 0.000 1.018 152 S CB -0.257 62.818 63.200 -0.207 0.000 0.876 152 S HN 0.433 nan 8.310 nan 0.000 0.448 153 W N 1.401 122.735 121.300 0.057 0.000 2.381 153 W HA 0.080 4.688 4.660 -0.085 0.000 0.301 153 W C 2.184 178.739 176.519 0.060 0.000 1.205 153 W CA 0.489 57.875 57.345 0.068 0.000 1.285 153 W CB -0.352 29.174 29.460 0.109 0.000 1.133 153 W HN 0.282 nan 8.180 nan 0.000 0.521 154 L N 0.393 121.802 121.223 0.309 0.000 2.083 154 L HA -0.222 4.072 4.340 -0.077 0.000 0.209 154 L C 2.697 179.730 176.870 0.272 0.000 1.083 154 L CA 1.063 56.084 54.840 0.302 0.000 0.752 154 L CB -0.943 41.249 42.059 0.221 0.000 0.899 154 L HN -0.096 nan 8.230 nan 0.000 0.433 155 K N 0.637 121.127 120.400 0.149 0.000 2.097 155 K HA -0.174 4.100 4.320 -0.077 0.000 0.206 155 K C 1.647 178.302 176.600 0.092 0.000 1.049 155 K CA 1.508 57.853 56.287 0.097 0.000 0.933 155 K CB -0.160 32.358 32.500 0.031 0.000 0.717 155 K HN 0.398 nan 8.250 nan 0.000 0.442 156 N N 0.617 119.360 118.700 0.073 0.000 2.251 156 N HA -0.021 4.673 4.740 -0.077 0.000 0.181 156 N C 2.119 177.667 175.510 0.062 0.000 1.019 156 N CA 0.787 53.866 53.050 0.048 0.000 0.862 156 N CB -0.016 38.468 38.487 -0.004 0.000 0.992 156 N HN 0.185 nan 8.380 nan 0.000 0.429 157 I N 0.443 121.059 120.570 0.077 0.000 2.163 157 I HA -0.249 3.875 4.170 -0.077 0.000 0.243 157 I C 0.606 176.570 176.117 -0.255 0.000 1.085 157 I CA 1.287 62.520 61.300 -0.112 0.000 1.347 157 I CB -0.170 37.693 38.000 -0.229 0.000 1.044 157 I HN 0.027 nan 8.210 nan 0.000 0.408 158 Y N 0.000 120.317 120.300 0.028 0.000 2.660 158 Y HA 0.000 4.506 4.550 -0.073 0.000 0.201 158 Y CA 0.000 58.108 58.100 0.014 0.000 1.940 158 Y CB 0.000 38.464 38.460 0.006 0.000 1.050 158 Y HN 0.000 nan 8.280 nan 0.000 0.758