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 2dwz_1_C DATA FIRST_RESID 4 DATA SEQUENCE CVSNIMICNL AYSGKLDELK ERILADKSLA TRTDQDSRTA LHWACSAGHT DATA SEQUENCE EIVEFLLQLG VPVNDKDDAG WSPLHIAASA GRDEIVKALL VKGAHVNAVN DATA SEQUENCE QNGCTPLHYA ASKNRHEIAV MLLEGGANPD AKDHYDATAM HRAAAKGNLK DATA SEQUENCE MVHILLFYKA STNIQDTEGN TPLHLACDEE RVEEAKFLVT QGASIYIENK DATA SEQUENCE EEKTPLQVAK GGLGLILKRL AEGEEA 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 4 C HA 0.000 nan 4.460 nan 0.000 0.325 4 C C 0.000 174.882 174.990 -0.181 0.000 1.270 4 C CA 0.000 58.950 59.018 -0.113 0.000 1.963 4 C CB 0.000 27.668 27.740 -0.119 0.000 2.134 5 V N -0.433 119.281 119.914 -0.333 0.000 3.048 5 V HA 0.409 4.528 4.120 -0.001 0.000 0.241 5 V C 0.602 176.338 176.094 -0.598 0.000 1.129 5 V CA 1.232 63.208 62.300 -0.540 0.000 1.128 5 V CB 0.182 31.381 31.823 -1.040 0.000 0.849 5 V HN 0.722 nan 8.190 nan 0.000 0.475 6 S N 1.467 116.804 115.700 -0.605 0.000 2.600 6 S HA 0.406 4.876 4.470 -0.001 0.000 0.300 6 S C 0.724 175.202 174.600 -0.204 0.000 1.087 6 S CA -0.151 57.805 58.200 -0.407 0.000 0.965 6 S CB 1.637 64.481 63.200 -0.594 0.000 1.089 6 S HN 0.623 nan 8.310 nan 0.000 0.496 7 N N 2.491 121.132 118.700 -0.098 0.000 2.463 7 N HA 0.012 4.752 4.740 -0.001 0.000 0.181 7 N C -0.078 175.402 175.510 -0.050 0.000 1.078 7 N CA 0.267 53.281 53.050 -0.061 0.000 0.902 7 N CB -0.063 38.408 38.487 -0.027 0.000 0.970 7 N HN 0.415 nan 8.380 nan 0.000 0.451 8 I N 2.024 122.562 120.570 -0.053 0.000 2.312 8 I HA 0.135 4.305 4.170 -0.001 0.000 0.290 8 I C 1.706 177.793 176.117 -0.050 0.000 1.008 8 I CA -0.617 60.666 61.300 -0.028 0.000 1.226 8 I CB 1.295 39.303 38.000 0.014 0.000 1.371 8 I HN -0.008 nan 8.210 nan 0.000 0.468 9 M N 5.349 124.927 119.600 -0.037 0.000 2.204 9 M HA -0.301 4.178 4.480 -0.001 0.000 0.255 9 M C 1.911 178.194 176.300 -0.029 0.000 1.073 9 M CA 2.410 57.688 55.300 -0.038 0.000 1.084 9 M CB -0.109 32.479 32.600 -0.020 0.000 1.289 9 M HN 0.626 nan 8.290 nan 0.000 0.419 10 I N 0.507 121.078 120.570 0.003 0.000 2.236 10 I HA -0.351 3.818 4.170 -0.001 0.000 0.249 10 I C 2.297 178.438 176.117 0.040 0.000 1.102 10 I CA 1.744 63.065 61.300 0.034 0.000 1.365 10 I CB -0.566 37.472 38.000 0.065 0.000 1.051 10 I HN 0.548 nan 8.210 nan 0.000 0.420 11 C N 0.650 119.953 119.300 0.006 0.000 2.462 11 C HA -0.129 4.331 4.460 -0.001 0.000 0.278 11 C C 2.585 177.469 174.990 -0.176 0.000 1.253 11 C CA 1.096 60.087 59.018 -0.046 0.000 1.713 11 C CB -1.587 26.052 27.740 -0.168 0.000 2.049 11 C HN 0.577 nan 8.230 nan 0.000 0.477 12 N N 1.140 119.704 118.700 -0.228 0.000 2.137 12 N HA -0.110 4.630 4.740 -0.001 0.000 0.190 12 N C 1.624 177.113 175.510 -0.034 0.000 1.017 12 N CA 1.243 54.185 53.050 -0.180 0.000 0.859 12 N CB -0.506 37.889 38.487 -0.153 0.000 1.002 12 N HN 0.538 nan 8.380 nan 0.000 0.428 13 L N 0.854 122.067 121.223 -0.017 0.000 2.046 13 L HA -0.145 4.195 4.340 -0.001 0.000 0.208 13 L C 2.567 179.466 176.870 0.047 0.000 1.077 13 L CA 1.200 56.042 54.840 0.004 0.000 0.747 13 L CB -0.544 41.516 42.059 0.003 0.000 0.896 13 L HN 0.119 nan 8.230 nan 0.000 0.432 14 A N -0.802 122.086 122.820 0.113 0.000 1.902 14 A HA -0.287 4.033 4.320 -0.001 0.000 0.217 14 A C 2.193 179.990 177.584 0.356 0.000 1.181 14 A CA 1.588 53.758 52.037 0.221 0.000 0.623 14 A CB -0.904 18.268 19.000 0.287 0.000 0.818 14 A HN 0.454 nan 8.150 nan 0.000 0.443 15 Y N 1.155 121.559 120.300 0.173 0.000 2.293 15 Y HA -0.104 4.446 4.550 -0.001 0.000 0.291 15 Y C 2.561 178.623 175.900 0.270 0.000 1.137 15 Y CA 1.412 59.641 58.100 0.215 0.000 1.202 15 Y CB -0.106 38.371 38.460 0.028 0.000 0.990 15 Y HN 0.312 nan 8.280 nan 0.000 0.537 16 S N -1.244 114.538 115.700 0.137 0.000 2.446 16 S HA 0.173 4.643 4.470 -0.001 0.000 0.225 16 S C 1.538 176.046 174.600 -0.153 0.000 1.016 16 S CA 0.840 59.049 58.200 0.015 0.000 0.943 16 S CB -0.185 63.012 63.200 -0.005 0.000 0.786 16 S HN 0.707 nan 8.310 nan 0.000 0.508 17 G N 1.803 110.393 108.800 -0.351 0.000 2.135 17 G HA2 -0.168 3.792 3.960 -0.001 0.000 0.183 17 G HA3 -0.168 3.792 3.960 -0.001 0.000 0.183 17 G C -0.008 174.687 174.900 -0.341 0.000 1.004 17 G CA -0.430 44.199 45.100 -0.785 0.000 0.677 17 G HN 0.282 nan 8.290 nan 0.000 0.512 18 K N 1.015 121.304 120.400 -0.185 0.000 3.245 18 K HA 0.215 4.535 4.320 -0.001 0.000 0.285 18 K C 1.965 178.490 176.600 -0.124 0.000 1.156 18 K CA 0.028 56.240 56.287 -0.125 0.000 1.162 18 K CB -0.099 32.354 32.500 -0.078 0.000 1.365 18 K HN 0.497 nan 8.250 nan 0.000 0.316 19 L N 1.379 122.509 121.223 -0.155 0.000 2.011 19 L HA -0.336 4.003 4.340 -0.001 0.000 0.225 19 L C 0.968 177.724 176.870 -0.190 0.000 1.084 19 L CA 2.220 56.965 54.840 -0.157 0.000 0.791 19 L CB -0.467 41.505 42.059 -0.145 0.000 0.898 19 L HN 0.323 nan 8.230 nan 0.000 0.440 20 D N -0.796 119.510 120.400 -0.157 0.000 2.084 20 D HA -0.224 4.416 4.640 -0.001 0.000 0.194 20 D C 2.139 178.359 176.300 -0.134 0.000 0.990 20 D CA 1.675 55.585 54.000 -0.151 0.000 0.826 20 D CB -0.238 40.498 40.800 -0.107 0.000 0.971 20 D HN 0.604 nan 8.370 nan 0.000 0.453 21 E N -0.091 120.049 120.200 -0.100 0.000 2.118 21 E HA -0.168 4.181 4.350 -0.001 0.000 0.195 21 E C 2.052 178.613 176.600 -0.065 0.000 0.992 21 E CA 0.471 56.828 56.400 -0.071 0.000 0.804 21 E CB -0.080 29.586 29.700 -0.056 0.000 0.741 21 E HN 0.261 nan 8.360 nan 0.000 0.458 22 L N 0.773 121.949 121.223 -0.078 0.000 2.044 22 L HA -0.158 4.182 4.340 -0.001 0.000 0.205 22 L C 2.191 179.022 176.870 -0.065 0.000 1.075 22 L CA 1.454 56.272 54.840 -0.038 0.000 0.747 22 L CB -0.133 41.921 42.059 -0.008 0.000 0.903 22 L HN -0.031 nan 8.230 nan 0.000 0.435 23 K N -0.288 119.949 120.400 -0.272 0.000 2.063 23 K HA -0.268 4.051 4.320 -0.001 0.000 0.208 23 K C 2.026 178.548 176.600 -0.130 0.000 1.048 23 K CA 2.016 58.004 56.287 -0.498 0.000 0.928 23 K CB -0.201 31.810 32.500 -0.815 0.000 0.713 23 K HN 0.476 nan 8.250 nan 0.000 0.442 24 E N 0.972 121.111 120.200 -0.101 0.000 2.007 24 E HA -0.166 4.184 4.350 -0.001 0.000 0.194 24 E C 2.087 178.693 176.600 0.010 0.000 0.999 24 E CA 1.027 57.406 56.400 -0.035 0.000 0.811 24 E CB 0.102 29.777 29.700 -0.042 0.000 0.762 24 E HN 0.134 nan 8.360 nan 0.000 0.450 25 R N 0.071 120.577 120.500 0.009 0.000 2.241 25 R HA -0.077 4.262 4.340 -0.001 0.000 0.224 25 R C 2.196 178.532 176.300 0.060 0.000 1.101 25 R CA 0.675 56.792 56.100 0.028 0.000 0.995 25 R CB -0.046 30.266 30.300 0.020 0.000 0.870 25 R HN 0.358 nan 8.270 nan 0.000 0.463 26 I N -0.081 120.548 120.570 0.099 0.000 2.585 26 I HA -0.191 3.979 4.170 -0.001 0.000 0.254 26 I C 1.979 178.184 176.117 0.145 0.000 1.129 26 I CA 0.581 61.972 61.300 0.152 0.000 1.455 26 I CB 0.026 38.197 38.000 0.285 0.000 1.111 26 I HN 0.147 nan 8.210 nan 0.000 0.433 27 L N 0.666 121.984 121.223 0.157 0.000 2.017 27 L HA -0.193 4.147 4.340 -0.001 0.000 0.208 27 L C 2.868 179.782 176.870 0.074 0.000 1.073 27 L CA 1.515 56.431 54.840 0.127 0.000 0.745 27 L CB -0.697 41.432 42.059 0.117 0.000 0.894 27 L HN 0.226 nan 8.230 nan 0.000 0.432 28 A N -1.257 121.597 122.820 0.057 0.000 1.902 28 A HA -0.192 4.128 4.320 -0.001 0.000 0.217 28 A C 1.097 178.704 177.584 0.038 0.000 1.181 28 A CA 1.477 53.537 52.037 0.038 0.000 0.623 28 A CB -0.213 18.804 19.000 0.028 0.000 0.818 28 A HN 0.357 nan 8.150 nan 0.000 0.443 29 D N -1.376 119.051 120.400 0.045 0.000 2.446 29 D HA 0.263 4.903 4.640 -0.001 0.000 0.251 29 D C 0.595 176.925 176.300 0.051 0.000 1.137 29 D CA -0.329 53.695 54.000 0.041 0.000 0.890 29 D CB 1.063 41.884 40.800 0.036 0.000 1.071 29 D HN 0.247 nan 8.370 nan 0.000 0.528 30 K N 1.254 121.680 120.400 0.044 0.000 2.097 30 K HA -0.132 4.187 4.320 -0.001 0.000 0.205 30 K C 1.801 178.423 176.600 0.036 0.000 1.050 30 K CA 1.295 57.607 56.287 0.041 0.000 0.938 30 K CB 0.225 32.740 32.500 0.026 0.000 0.718 30 K HN 0.353 nan 8.250 nan 0.000 0.442 31 S N 1.090 116.809 115.700 0.032 0.000 2.402 31 S HA -0.196 4.274 4.470 -0.001 0.000 0.233 31 S C 1.913 176.538 174.600 0.042 0.000 1.030 31 S CA 1.197 59.416 58.200 0.032 0.000 1.003 31 S CB -0.701 62.516 63.200 0.028 0.000 0.813 31 S HN 0.340 nan 8.310 nan 0.000 0.477 32 L N 1.172 122.424 121.223 0.049 0.000 2.189 32 L HA -0.120 4.220 4.340 -0.001 0.000 0.214 32 L C 3.087 180.003 176.870 0.077 0.000 1.097 32 L CA 1.087 55.964 54.840 0.062 0.000 0.764 32 L CB -0.831 41.267 42.059 0.066 0.000 0.900 32 L HN 0.522 nan 8.230 nan 0.000 0.436 33 A N -0.470 122.393 122.820 0.071 0.000 2.070 33 A HA -0.163 4.157 4.320 -0.001 0.000 0.220 33 A C 1.974 179.600 177.584 0.070 0.000 1.159 33 A CA 2.015 54.094 52.037 0.070 0.000 0.656 33 A CB -0.559 18.455 19.000 0.024 0.000 0.800 33 A HN 0.508 nan 8.150 nan 0.000 0.453 34 T N -3.726 110.866 114.554 0.063 0.000 3.231 34 T HA 0.344 4.694 4.350 -0.001 0.000 0.292 34 T C 0.333 175.076 174.700 0.071 0.000 1.001 34 T CA -0.583 61.559 62.100 0.068 0.000 0.920 34 T CB -0.117 68.779 68.868 0.048 0.000 1.140 34 T HN 0.314 nan 8.240 nan 0.000 0.525 35 R N 2.685 123.229 120.500 0.073 0.000 2.537 35 R HA 0.356 4.696 4.340 -0.001 0.000 0.280 35 R C 0.192 176.538 176.300 0.077 0.000 1.058 35 R CA 0.218 56.358 56.100 0.065 0.000 1.057 35 R CB 0.437 30.772 30.300 0.059 0.000 0.973 35 R HN 0.486 nan 8.270 nan 0.000 0.438 36 T N -0.320 114.269 114.554 0.058 0.000 2.743 36 T HA 0.190 4.539 4.350 -0.001 0.000 0.292 36 T C -0.023 174.708 174.700 0.052 0.000 0.972 36 T CA -1.242 60.888 62.100 0.050 0.000 0.967 36 T CB 0.928 69.809 68.868 0.022 0.000 0.926 36 T HN 0.554 nan 8.240 nan 0.000 0.459 37 D N 2.636 123.086 120.400 0.085 0.000 2.380 37 D HA 0.020 4.659 4.640 -0.001 0.000 0.254 37 D C 1.690 178.022 176.300 0.054 0.000 1.288 37 D CA -0.520 53.531 54.000 0.085 0.000 1.008 37 D CB 0.472 41.368 40.800 0.161 0.000 1.099 37 D HN 0.675 nan 8.370 nan 0.000 0.537 38 Q N -1.293 118.536 119.800 0.048 0.000 2.291 38 Q HA -0.164 4.175 4.340 -0.001 0.000 0.206 38 Q C 0.142 176.152 176.000 0.016 0.000 0.976 38 Q CA 1.296 57.114 55.803 0.026 0.000 0.875 38 Q CB -0.309 28.441 28.738 0.020 0.000 0.927 38 Q HN 0.427 nan 8.270 nan 0.000 0.450 39 D N 0.569 120.988 120.400 0.032 0.000 2.336 39 D HA 0.100 4.740 4.640 -0.001 0.000 0.228 39 D C -0.324 175.914 176.300 -0.104 0.000 1.120 39 D CA 0.136 54.119 54.000 -0.028 0.000 0.839 39 D CB 0.482 41.271 40.800 -0.017 0.000 0.932 39 D HN 0.122 nan 8.370 nan 0.000 0.509 40 S N 0.322 115.978 115.700 -0.074 0.000 3.635 40 S HA -0.213 4.256 4.470 -0.001 0.000 0.328 40 S C 0.413 174.860 174.600 -0.254 0.000 1.135 40 S CA 0.619 58.752 58.200 -0.111 0.000 0.942 40 S CB -0.905 62.237 63.200 -0.097 0.000 0.930 40 S HN 0.427 nan 8.310 nan 0.000 0.512 41 R N 0.388 120.746 120.500 -0.235 0.000 2.787 41 R HA 0.694 5.033 4.340 -0.001 0.000 0.271 41 R C 0.575 176.873 176.300 -0.004 0.000 0.993 41 R CA -0.275 55.576 56.100 -0.416 0.000 0.993 41 R CB 1.407 31.401 30.300 -0.510 0.000 1.155 41 R HN 0.403 nan 8.270 nan 0.000 0.486 42 T N -2.727 111.928 114.554 0.168 0.000 2.807 42 T HA 0.443 4.793 4.350 -0.001 0.000 0.277 42 T C 1.125 176.054 174.700 0.382 0.000 1.006 42 T CA -0.327 61.936 62.100 0.271 0.000 1.006 42 T CB 1.473 70.484 68.868 0.239 0.000 1.274 42 T HN 0.504 nan 8.240 nan 0.000 0.569 43 A N 0.009 123.014 122.820 0.307 0.000 1.940 43 A HA -0.009 4.311 4.320 -0.001 0.000 0.219 43 A C 2.179 179.947 177.584 0.307 0.000 1.176 43 A CA 1.880 54.111 52.037 0.323 0.000 0.631 43 A CB -1.211 17.927 19.000 0.229 0.000 0.814 43 A HN 0.829 nan 8.150 nan 0.000 0.446 44 L N -0.623 120.730 121.223 0.218 0.000 2.012 44 L HA -0.202 4.138 4.340 -0.001 0.000 0.210 44 L C 2.242 179.150 176.870 0.064 0.000 1.073 44 L CA 2.657 57.564 54.840 0.111 0.000 0.748 44 L CB -0.887 41.177 42.059 0.008 0.000 0.891 44 L HN 0.550 nan 8.230 nan 0.000 0.431 45 H N -2.112 116.966 119.070 0.014 0.000 2.321 45 H HA -0.167 4.389 4.556 -0.001 0.000 0.300 45 H C 1.812 177.062 175.328 -0.130 0.000 1.087 45 H CA 2.713 58.682 56.048 -0.132 0.000 1.319 45 H CB -0.574 28.986 29.762 -0.338 0.000 1.379 45 H HN 0.442 nan 8.280 nan 0.000 0.501 46 W N 0.571 121.995 121.300 0.206 0.000 2.381 46 W HA -0.046 4.614 4.660 -0.000 0.000 0.301 46 W C 2.796 179.458 176.519 0.238 0.000 1.205 46 W CA 0.914 58.383 57.345 0.207 0.000 1.285 46 W CB -0.379 29.195 29.460 0.189 0.000 1.133 46 W HN 0.147 nan 8.180 nan 0.000 0.521 47 A N -0.707 122.355 122.820 0.404 0.000 2.024 47 A HA -0.212 4.108 4.320 -0.001 0.000 0.220 47 A C 1.812 179.484 177.584 0.147 0.000 1.164 47 A CA 1.826 54.035 52.037 0.287 0.000 0.643 47 A CB -1.206 17.942 19.000 0.246 0.000 0.806 47 A HN 0.412 nan 8.150 nan 0.000 0.451 48 C N -1.952 117.418 119.300 0.115 0.000 2.492 48 C HA 0.046 4.506 4.460 -0.001 0.000 0.279 48 C C 3.236 178.249 174.990 0.038 0.000 1.335 48 C CA 0.973 60.020 59.018 0.047 0.000 1.734 48 C CB -0.823 26.927 27.740 0.015 0.000 2.027 48 C HN 0.680 nan 8.230 nan 0.000 0.496 49 S N 0.994 116.748 115.700 0.091 0.000 2.356 49 S HA -0.100 4.370 4.470 -0.001 0.000 0.223 49 S C 1.967 176.621 174.600 0.090 0.000 1.032 49 S CA 1.645 59.914 58.200 0.114 0.000 1.005 49 S CB -0.260 63.061 63.200 0.202 0.000 0.867 49 S HN 0.599 nan 8.310 nan 0.000 0.449 50 A N -0.212 122.621 122.820 0.022 0.000 2.119 50 A HA 0.416 4.736 4.320 -0.001 0.000 0.216 50 A C 1.703 178.979 177.584 -0.515 0.000 1.152 50 A CA 1.116 52.904 52.037 -0.415 0.000 0.708 50 A CB -1.119 17.406 19.000 -0.792 0.000 0.805 50 A HN 1.447 nan 8.150 nan 0.000 0.460 51 G N -0.654 107.965 108.800 -0.300 0.000 2.182 51 G HA2 -0.214 3.746 3.960 -0.001 0.000 0.248 51 G HA3 -0.214 3.746 3.960 -0.001 0.000 0.248 51 G C -0.185 174.614 174.900 -0.169 0.000 1.042 51 G CA 0.185 45.171 45.100 -0.190 0.000 0.775 51 G HN 0.673 nan 8.290 nan 0.000 0.501 52 H N 0.925 120.010 119.070 0.024 0.000 3.109 52 H HA 0.321 4.876 4.556 -0.001 0.000 0.266 52 H C 1.754 177.105 175.328 0.039 0.000 1.334 52 H CA 0.522 56.583 56.048 0.021 0.000 1.456 52 H CB 0.474 30.249 29.762 0.023 0.000 1.587 52 H HN 0.199 nan 8.280 nan 0.000 0.500 53 T N 1.930 116.562 114.554 0.131 0.000 2.788 53 T HA -0.145 4.204 4.350 -0.001 0.000 0.268 53 T C 1.698 176.457 174.700 0.099 0.000 1.044 53 T CA 1.329 63.484 62.100 0.092 0.000 1.139 53 T CB 0.234 69.140 68.868 0.063 0.000 0.867 53 T HN 0.612 nan 8.240 nan 0.000 0.454 54 E N 0.434 120.692 120.200 0.096 0.000 2.150 54 E HA 0.006 4.355 4.350 -0.001 0.000 0.193 54 E C 2.127 178.801 176.600 0.123 0.000 0.985 54 E CA 0.692 57.143 56.400 0.084 0.000 0.814 54 E CB -0.179 29.546 29.700 0.041 0.000 0.752 54 E HN 0.493 nan 8.360 nan 0.000 0.466 55 I N 0.569 121.221 120.570 0.137 0.000 2.286 55 I HA -0.208 3.961 4.170 -0.001 0.000 0.245 55 I C 2.352 178.607 176.117 0.230 0.000 1.104 55 I CA 0.586 61.999 61.300 0.187 0.000 1.397 55 I CB -0.154 37.949 38.000 0.172 0.000 1.072 55 I HN -0.024 nan 8.210 nan 0.000 0.417 56 V N 1.093 121.109 119.914 0.170 0.000 2.287 56 V HA -0.303 3.816 4.120 -0.001 0.000 0.248 56 V C 2.383 178.538 176.094 0.101 0.000 1.053 56 V CA 2.022 64.395 62.300 0.122 0.000 1.027 56 V CB -0.659 31.216 31.823 0.087 0.000 0.646 56 V HN 0.443 nan 8.190 nan 0.000 0.447 57 E N -0.671 119.594 120.200 0.109 0.000 2.058 57 E HA -0.267 4.083 4.350 -0.001 0.000 0.194 57 E C 2.061 178.726 176.600 0.108 0.000 0.997 57 E CA 1.700 58.154 56.400 0.089 0.000 0.801 57 E CB -0.302 29.453 29.700 0.091 0.000 0.746 57 E HN 0.623 nan 8.360 nan 0.000 0.450 58 F N 1.736 121.702 119.950 0.025 0.000 2.095 58 F HA -0.218 4.309 4.527 -0.001 0.000 0.298 58 F C 1.860 177.675 175.800 0.025 0.000 1.104 58 F CA 1.417 59.430 58.000 0.023 0.000 1.232 58 F CB -0.251 38.764 39.000 0.024 0.000 0.987 58 F HN -0.087 nan 8.300 nan 0.000 0.475 59 L N -0.296 120.854 121.223 -0.121 0.000 1.988 59 L HA -0.240 4.099 4.340 -0.001 0.000 0.207 59 L C 2.627 179.389 176.870 -0.180 0.000 1.071 59 L CA 1.400 56.111 54.840 -0.215 0.000 0.744 59 L CB -1.029 41.026 42.059 -0.006 0.000 0.893 59 L HN 0.214 nan 8.230 nan 0.000 0.433 60 L N -0.238 120.936 121.223 -0.082 0.000 1.990 60 L HA -0.275 4.064 4.340 -0.001 0.000 0.213 60 L C 2.815 179.632 176.870 -0.087 0.000 1.072 60 L CA 1.573 56.373 54.840 -0.066 0.000 0.755 60 L CB -0.801 41.240 42.059 -0.030 0.000 0.889 60 L HN 0.468 nan 8.230 nan 0.000 0.432 61 Q N 0.483 120.230 119.800 -0.089 0.000 2.297 61 Q HA -0.238 4.102 4.340 -0.001 0.000 0.208 61 Q C 2.040 177.959 176.000 -0.136 0.000 0.981 61 Q CA 1.526 57.280 55.803 -0.083 0.000 0.876 61 Q CB -0.194 28.519 28.738 -0.042 0.000 0.921 61 Q HN 0.419 nan 8.270 nan 0.000 0.446 62 L N -0.188 120.891 121.223 -0.241 0.000 2.478 62 L HA 0.158 4.497 4.340 -0.001 0.000 0.223 62 L C 1.184 177.964 176.870 -0.151 0.000 1.140 62 L CA 1.757 56.436 54.840 -0.268 0.000 0.842 62 L CB -0.103 41.672 42.059 -0.473 0.000 0.953 62 L HN 0.435 nan 8.230 nan 0.000 0.452 63 G N -0.946 107.785 108.800 -0.115 0.000 2.144 63 G HA2 -0.201 3.758 3.960 -0.001 0.000 0.218 63 G HA3 -0.201 3.758 3.960 -0.001 0.000 0.218 63 G C 0.297 175.162 174.900 -0.059 0.000 0.988 63 G CA 0.156 45.212 45.100 -0.072 0.000 0.659 63 G HN 0.629 nan 8.290 nan 0.000 0.522 64 V N -1.452 118.421 119.914 -0.068 0.000 2.963 64 V HA 0.625 4.745 4.120 -0.001 0.000 0.306 64 V C -0.879 175.195 176.094 -0.033 0.000 1.077 64 V CA -1.678 60.597 62.300 -0.041 0.000 1.124 64 V CB 0.252 32.054 31.823 -0.034 0.000 0.987 64 V HN 0.119 nan 8.190 nan 0.000 0.487 65 P HA 0.265 nan 4.420 nan 0.000 0.270 65 P C 0.403 177.680 177.300 -0.038 0.000 1.223 65 P CA 0.184 63.272 63.100 -0.020 0.000 0.785 65 P CB 0.755 32.458 31.700 0.004 0.000 0.923 66 V N -2.469 117.407 119.914 -0.064 0.000 3.398 66 V HA 0.337 4.457 4.120 -0.001 0.000 0.298 66 V C 0.380 176.412 176.094 -0.102 0.000 1.496 66 V CA 0.366 62.612 62.300 -0.089 0.000 1.044 66 V CB -0.250 31.515 31.823 -0.097 0.000 0.880 66 V HN 0.327 nan 8.190 nan 0.000 0.443 67 N N 1.030 119.682 118.700 -0.080 0.000 2.200 67 N HA 0.192 4.932 4.740 -0.001 0.000 0.224 67 N C -0.667 174.881 175.510 0.065 0.000 1.179 67 N CA -0.080 52.946 53.050 -0.040 0.000 0.877 67 N CB 0.619 39.023 38.487 -0.138 0.000 1.072 67 N HN 0.505 nan 8.380 nan 0.000 0.519 68 D N 1.727 122.172 120.400 0.075 0.000 2.390 68 D HA 0.115 4.755 4.640 -0.001 0.000 0.249 68 D C 0.463 176.903 176.300 0.232 0.000 1.144 68 D CA 0.503 54.587 54.000 0.140 0.000 0.880 68 D CB 1.383 42.278 40.800 0.158 0.000 1.182 68 D HN -0.019 nan 8.370 nan 0.000 0.451 69 K N 1.830 122.335 120.400 0.174 0.000 2.118 69 K HA 0.214 4.533 4.320 -0.001 0.000 0.267 69 K C 0.155 176.810 176.600 0.092 0.000 0.991 69 K CA -0.893 55.497 56.287 0.171 0.000 0.916 69 K CB 0.963 33.509 32.500 0.077 0.000 1.041 69 K HN 0.406 nan 8.250 nan 0.000 0.455 70 D N 0.221 120.639 120.400 0.030 0.000 2.414 70 D HA -0.080 4.559 4.640 -0.001 0.000 0.259 70 D C 0.462 176.725 176.300 -0.061 0.000 1.269 70 D CA -0.433 53.467 54.000 -0.167 0.000 1.028 70 D CB 0.228 40.837 40.800 -0.318 0.000 1.093 70 D HN 0.607 nan 8.370 nan 0.000 0.545 71 D N -1.814 118.536 120.400 -0.083 0.000 2.403 71 D HA -0.060 4.579 4.640 -0.001 0.000 0.227 71 D C 1.171 177.474 176.300 0.004 0.000 0.995 71 D CA 1.030 55.010 54.000 -0.034 0.000 0.928 71 D CB -0.373 40.403 40.800 -0.040 0.000 0.887 71 D HN 0.402 nan 8.370 nan 0.000 0.529 72 A N -0.768 122.075 122.820 0.037 0.000 2.390 72 A HA 0.623 4.942 4.320 -0.001 0.000 0.232 72 A C 1.934 179.645 177.584 0.213 0.000 1.233 72 A CA 0.243 52.366 52.037 0.144 0.000 0.907 72 A CB -0.039 19.052 19.000 0.151 0.000 0.967 72 A HN 0.527 nan 8.150 nan 0.000 0.512 73 G N -2.144 106.726 108.800 0.117 0.000 2.175 73 G HA2 -0.254 3.705 3.960 -0.001 0.000 0.244 73 G HA3 -0.254 3.705 3.960 -0.001 0.000 0.244 73 G C -0.239 174.594 174.900 -0.111 0.000 0.982 73 G CA 0.064 45.163 45.100 -0.001 0.000 0.641 73 G HN 0.381 nan 8.290 nan 0.000 0.527 74 W N 2.511 123.671 121.300 -0.234 0.000 2.311 74 W HA 0.606 5.266 4.660 -0.000 0.000 0.310 74 W C 1.075 177.562 176.519 -0.053 0.000 1.274 74 W CA -0.035 57.138 57.345 -0.288 0.000 1.215 74 W CB 0.852 30.212 29.460 -0.167 0.000 1.227 74 W HN 0.497 nan 8.180 nan 0.000 0.523 75 S N 3.248 119.071 115.700 0.206 0.000 2.693 75 S HA 0.429 4.899 4.470 -0.001 0.000 0.276 75 S C -1.779 172.919 174.600 0.165 0.000 1.192 75 S CA -1.254 57.084 58.200 0.229 0.000 0.994 75 S CB 1.821 65.176 63.200 0.258 0.000 1.012 75 S HN 0.219 nan 8.310 nan 0.000 0.550 76 P HA -0.102 nan 4.420 nan 0.000 0.216 76 P C 1.584 178.899 177.300 0.026 0.000 1.150 76 P CA 0.625 63.644 63.100 -0.134 0.000 0.843 76 P CB -0.030 31.538 31.700 -0.220 0.000 0.787 77 L N -1.557 119.699 121.223 0.055 0.000 2.083 77 L HA -0.174 4.166 4.340 -0.001 0.000 0.209 77 L C 2.139 179.064 176.870 0.093 0.000 1.083 77 L CA 2.016 56.885 54.840 0.047 0.000 0.752 77 L CB -1.313 40.749 42.059 0.005 0.000 0.899 77 L HN 0.017 nan 8.230 nan 0.000 0.433 78 H N -0.696 118.437 119.070 0.105 0.000 2.290 78 H HA -0.136 4.420 4.556 -0.001 0.000 0.298 78 H C 2.241 177.735 175.328 0.277 0.000 1.087 78 H CA 2.608 58.751 56.048 0.159 0.000 1.291 78 H CB -0.218 29.605 29.762 0.103 0.000 1.369 78 H HN 0.298 nan 8.280 nan 0.000 0.492 79 I N 0.026 120.860 120.570 0.440 0.000 2.163 79 I HA -0.309 3.860 4.170 -0.001 0.000 0.243 79 I C 2.662 178.861 176.117 0.137 0.000 1.085 79 I CA 1.106 62.559 61.300 0.254 0.000 1.347 79 I CB -0.476 37.585 38.000 0.102 0.000 1.044 79 I HN 0.329 nan 8.210 nan 0.000 0.408 80 A N 0.780 123.660 122.820 0.100 0.000 1.902 80 A HA -0.156 4.164 4.320 -0.001 0.000 0.217 80 A C 2.553 180.179 177.584 0.070 0.000 1.181 80 A CA 1.935 54.008 52.037 0.060 0.000 0.623 80 A CB -0.819 18.203 19.000 0.036 0.000 0.818 80 A HN 0.447 nan 8.150 nan 0.000 0.443 81 A N -0.921 121.953 122.820 0.090 0.000 1.858 81 A HA -0.107 4.213 4.320 -0.001 0.000 0.216 81 A C 2.517 180.178 177.584 0.128 0.000 1.190 81 A CA 2.204 54.296 52.037 0.091 0.000 0.617 81 A CB -1.076 17.971 19.000 0.079 0.000 0.827 81 A HN 0.574 nan 8.150 nan 0.000 0.443 82 S N -0.444 115.367 115.700 0.184 0.000 2.399 82 S HA 0.026 4.496 4.470 -0.001 0.000 0.231 82 S C 1.785 176.449 174.600 0.106 0.000 1.022 82 S CA 1.274 59.586 58.200 0.188 0.000 0.983 82 S CB -0.388 62.907 63.200 0.159 0.000 0.803 82 S HN 0.818 nan 8.310 nan 0.000 0.480 83 A N -0.077 122.788 122.820 0.074 0.000 2.276 83 A HA 0.494 4.814 4.320 -0.001 0.000 0.212 83 A C 1.483 179.084 177.584 0.028 0.000 1.230 83 A CA 0.670 52.729 52.037 0.035 0.000 0.844 83 A CB -1.241 17.770 19.000 0.018 0.000 0.860 83 A HN 1.239 nan 8.150 nan 0.000 0.486 84 G N 0.176 109.000 108.800 0.040 0.000 2.305 84 G HA2 -0.274 3.686 3.960 -0.001 0.000 0.287 84 G HA3 -0.274 3.686 3.960 -0.001 0.000 0.287 84 G C 0.132 175.040 174.900 0.014 0.000 1.036 84 G CA 0.157 45.272 45.100 0.024 0.000 0.887 84 G HN 0.430 nan 8.290 nan 0.000 0.505 85 R N 0.524 121.035 120.500 0.018 0.000 3.235 85 R HA 0.244 4.583 4.340 -0.001 0.000 0.232 85 R C 0.898 177.208 176.300 0.016 0.000 1.475 85 R CA -0.259 55.847 56.100 0.010 0.000 1.405 85 R CB 0.095 30.398 30.300 0.006 0.000 1.266 85 R HN 0.280 nan 8.270 nan 0.000 0.650 86 D N 2.024 122.433 120.400 0.016 0.000 2.205 86 D HA -0.245 4.394 4.640 -0.001 0.000 0.190 86 D C 1.270 177.581 176.300 0.018 0.000 1.002 86 D CA 1.802 55.813 54.000 0.018 0.000 0.848 86 D CB 0.203 41.013 40.800 0.018 0.000 0.975 86 D HN 0.330 nan 8.370 nan 0.000 0.449 87 E N 0.379 120.590 120.200 0.019 0.000 2.065 87 E HA -0.172 4.178 4.350 -0.001 0.000 0.201 87 E C 2.339 178.952 176.600 0.021 0.000 1.016 87 E CA 0.717 57.129 56.400 0.020 0.000 0.818 87 E CB -0.457 29.257 29.700 0.024 0.000 0.749 87 E HN 0.404 nan 8.360 nan 0.000 0.453 88 I N 0.089 120.672 120.570 0.022 0.000 2.361 88 I HA -0.243 3.926 4.170 -0.001 0.000 0.251 88 I C 2.017 178.142 176.117 0.014 0.000 1.133 88 I CA 0.582 61.895 61.300 0.021 0.000 1.413 88 I CB -0.156 37.858 38.000 0.023 0.000 1.073 88 I HN 0.013 nan 8.210 nan 0.000 0.424 89 V N 0.939 120.861 119.914 0.014 0.000 2.307 89 V HA -0.288 3.832 4.120 -0.001 0.000 0.245 89 V C 2.562 178.659 176.094 0.005 0.000 1.045 89 V CA 1.849 64.154 62.300 0.009 0.000 1.024 89 V CB -0.652 31.179 31.823 0.013 0.000 0.651 89 V HN 0.428 nan 8.190 nan 0.000 0.449 90 K N 0.499 120.905 120.400 0.009 0.000 2.032 90 K HA -0.213 4.107 4.320 -0.001 0.000 0.209 90 K C 2.183 178.786 176.600 0.005 0.000 1.048 90 K CA 1.806 58.098 56.287 0.008 0.000 0.927 90 K CB -0.362 32.145 32.500 0.013 0.000 0.712 90 K HN 0.403 nan 8.250 nan 0.000 0.441 91 A N 1.542 124.366 122.820 0.008 0.000 1.940 91 A HA -0.140 4.180 4.320 -0.001 0.000 0.219 91 A C 2.207 179.788 177.584 -0.005 0.000 1.176 91 A CA 1.377 53.418 52.037 0.006 0.000 0.631 91 A CB -0.554 18.454 19.000 0.013 0.000 0.814 91 A HN 0.352 nan 8.150 nan 0.000 0.446 92 L N -0.786 120.431 121.223 -0.009 0.000 2.093 92 L HA -0.130 4.210 4.340 -0.001 0.000 0.208 92 L C 2.489 179.342 176.870 -0.028 0.000 1.085 92 L CA 0.827 55.653 54.840 -0.023 0.000 0.755 92 L CB -0.448 41.597 42.059 -0.024 0.000 0.904 92 L HN 0.377 nan 8.230 nan 0.000 0.435 93 L N -1.129 120.083 121.223 -0.018 0.000 2.083 93 L HA -0.178 4.162 4.340 -0.001 0.000 0.209 93 L C 2.503 179.365 176.870 -0.014 0.000 1.083 93 L CA 0.679 55.510 54.840 -0.016 0.000 0.752 93 L CB -0.545 41.509 42.059 -0.009 0.000 0.899 93 L HN 0.064 nan 8.230 nan 0.000 0.433 94 V N -0.402 119.506 119.914 -0.010 0.000 2.407 94 V HA -0.244 3.875 4.120 -0.001 0.000 0.248 94 V C 2.046 178.132 176.094 -0.014 0.000 1.055 94 V CA 1.531 63.827 62.300 -0.007 0.000 1.049 94 V CB -0.411 31.411 31.823 -0.002 0.000 0.662 94 V HN 0.280 nan 8.190 nan 0.000 0.455 95 K N 0.294 120.679 120.400 -0.024 0.000 2.546 95 K HA 0.268 4.587 4.320 -0.001 0.000 0.198 95 K C 1.116 177.685 176.600 -0.051 0.000 1.028 95 K CA 0.583 56.849 56.287 -0.035 0.000 1.150 95 K CB -0.372 32.103 32.500 -0.041 0.000 0.876 95 K HN 0.506 nan 8.250 nan 0.000 0.508 96 G N -0.148 108.625 108.800 -0.045 0.000 2.182 96 G HA2 -0.270 3.690 3.960 -0.001 0.000 0.248 96 G HA3 -0.270 3.690 3.960 -0.001 0.000 0.248 96 G C 0.153 174.977 174.900 -0.127 0.000 1.042 96 G CA 0.032 45.098 45.100 -0.056 0.000 0.775 96 G HN 0.500 nan 8.290 nan 0.000 0.501 97 A N 0.520 123.273 122.820 -0.111 0.000 2.498 97 A HA 0.495 4.814 4.320 -0.001 0.000 0.239 97 A C 0.648 178.182 177.584 -0.083 0.000 1.068 97 A CA -0.150 51.798 52.037 -0.149 0.000 0.766 97 A CB 0.094 19.049 19.000 -0.074 0.000 1.003 97 A HN 0.521 nan 8.150 nan 0.000 0.497 98 H N 3.004 122.077 119.070 0.005 0.000 3.086 98 H HA 0.137 4.693 4.556 -0.001 0.000 0.265 98 H C 1.582 176.900 175.328 -0.016 0.000 1.092 98 H CA 0.439 56.489 56.048 0.003 0.000 1.487 98 H CB 0.348 30.122 29.762 0.020 0.000 1.514 98 H HN 0.541 nan 8.280 nan 0.000 0.497 99 V N 0.713 120.681 119.914 0.089 0.000 2.759 99 V HA -0.143 3.977 4.120 -0.001 0.000 0.256 99 V C 1.080 177.166 176.094 -0.014 0.000 1.080 99 V CA 1.318 63.623 62.300 0.008 0.000 1.101 99 V CB -0.037 31.779 31.823 -0.011 0.000 0.698 99 V HN 0.500 nan 8.190 nan 0.000 0.477 100 N N 1.028 119.738 118.700 0.017 0.000 2.238 100 N HA 0.438 5.177 4.740 -0.001 0.000 0.222 100 N C 0.674 176.200 175.510 0.028 0.000 1.133 100 N CA 0.647 53.697 53.050 0.001 0.000 0.854 100 N CB 0.846 39.328 38.487 -0.009 0.000 1.041 100 N HN 0.647 nan 8.380 nan 0.000 0.510 101 A N 0.879 123.746 122.820 0.078 0.000 2.466 101 A HA 0.348 4.668 4.320 -0.001 0.000 0.238 101 A C 0.564 178.281 177.584 0.221 0.000 1.074 101 A CA -0.083 52.049 52.037 0.158 0.000 0.774 101 A CB 0.333 19.494 19.000 0.268 0.000 1.015 101 A HN 0.079 nan 8.150 nan 0.000 0.498 102 V N 0.254 120.267 119.914 0.166 0.000 2.789 102 V HA 0.688 4.808 4.120 -0.001 0.000 0.311 102 V C -0.328 175.710 176.094 -0.094 0.000 1.073 102 V CA -0.836 61.520 62.300 0.093 0.000 0.921 102 V CB 1.610 33.444 31.823 0.018 0.000 1.009 102 V HN 1.115 nan 8.190 nan 0.000 0.426 103 N N 2.819 121.344 118.700 -0.292 0.000 2.645 103 N HA 0.231 4.971 4.740 -0.001 0.000 0.308 103 N C 1.094 176.465 175.510 -0.232 0.000 1.335 103 N CA -0.032 52.777 53.050 -0.402 0.000 0.909 103 N CB -0.166 37.831 38.487 -0.818 0.000 1.109 103 N HN 0.827 nan 8.380 nan 0.000 0.555 104 Q N -1.446 118.261 119.800 -0.156 0.000 2.291 104 Q HA -0.135 4.205 4.340 -0.001 0.000 0.206 104 Q C 0.108 175.972 176.000 -0.227 0.000 0.976 104 Q CA 1.562 57.324 55.803 -0.069 0.000 0.875 104 Q CB -0.644 28.114 28.738 0.033 0.000 0.927 104 Q HN 0.743 nan 8.270 nan 0.000 0.450 105 N N -0.312 118.134 118.700 -0.423 0.000 2.275 105 N HA 0.134 4.874 4.740 -0.001 0.000 0.236 105 N C 0.472 175.284 175.510 -1.164 0.000 1.154 105 N CA 0.394 52.983 53.050 -0.768 0.000 0.866 105 N CB 0.992 39.352 38.487 -0.211 0.000 1.093 105 N HN 0.373 nan 8.380 nan 0.000 0.515 106 G N 0.361 108.571 108.800 -0.984 0.000 2.160 106 G HA2 -0.262 3.698 3.960 -0.001 0.000 0.244 106 G HA3 -0.262 3.698 3.960 -0.001 0.000 0.244 106 G C -0.158 174.504 174.900 -0.396 0.000 1.022 106 G CA 0.174 44.978 45.100 -0.492 0.000 0.741 106 G HN 0.484 nan 8.290 nan 0.000 0.508 107 C N 0.940 119.980 119.300 -0.433 0.000 2.370 107 C HA 0.855 5.314 4.460 -0.001 0.000 0.354 107 C C 1.217 176.148 174.990 -0.098 0.000 1.218 107 C CA 0.251 58.939 59.018 -0.551 0.000 2.154 107 C CB 0.897 28.223 27.740 -0.691 0.000 2.391 107 C HN 0.816 nan 8.230 nan 0.000 0.540 108 T N 0.274 114.859 114.554 0.051 0.000 2.923 108 T HA 0.375 4.725 4.350 -0.001 0.000 0.281 108 T C -2.210 172.367 174.700 -0.205 0.000 0.995 108 T CA -1.431 60.654 62.100 -0.026 0.000 0.985 108 T CB 0.985 69.868 68.868 0.026 0.000 1.114 108 T HN 0.320 nan 8.240 nan 0.000 0.548 109 P HA 0.021 nan 4.420 nan 0.000 0.220 109 P C 1.543 178.808 177.300 -0.058 0.000 1.148 109 P CA 0.154 63.107 63.100 -0.244 0.000 0.803 109 P CB -0.029 31.509 31.700 -0.270 0.000 0.782 110 L N -1.236 119.931 121.223 -0.093 0.000 2.131 110 L HA -0.170 4.170 4.340 -0.001 0.000 0.210 110 L C 2.050 178.850 176.870 -0.117 0.000 1.092 110 L CA 2.000 56.782 54.840 -0.096 0.000 0.759 110 L CB -1.223 40.752 42.059 -0.141 0.000 0.903 110 L HN 0.029 nan 8.230 nan 0.000 0.435 111 H N -2.137 116.807 119.070 -0.210 0.000 2.319 111 H HA -0.203 4.353 4.556 -0.001 0.000 0.299 111 H C 1.811 176.968 175.328 -0.286 0.000 1.092 111 H CA 2.781 58.650 56.048 -0.299 0.000 1.302 111 H CB -0.252 29.199 29.762 -0.518 0.000 1.373 111 H HN 0.370 nan 8.280 nan 0.000 0.497 112 Y N -0.375 119.996 120.300 0.118 0.000 2.263 112 Y HA -0.038 4.511 4.550 -0.001 0.000 0.292 112 Y C 2.603 178.548 175.900 0.076 0.000 1.130 112 Y CA 0.683 58.845 58.100 0.103 0.000 1.179 112 Y CB -0.704 37.828 38.460 0.121 0.000 0.998 112 Y HN 0.238 nan 8.280 nan 0.000 0.532 113 A N 0.301 123.222 122.820 0.169 0.000 1.883 113 A HA -0.155 4.164 4.320 -0.001 0.000 0.217 113 A C 2.479 180.115 177.584 0.087 0.000 1.186 113 A CA 2.054 54.155 52.037 0.107 0.000 0.624 113 A CB -1.244 17.793 19.000 0.061 0.000 0.822 113 A HN 0.393 nan 8.150 nan 0.000 0.444 114 A N -0.762 122.094 122.820 0.060 0.000 1.902 114 A HA -0.100 4.220 4.320 -0.001 0.000 0.217 114 A C 2.505 180.137 177.584 0.080 0.000 1.181 114 A CA 2.204 54.278 52.037 0.060 0.000 0.623 114 A CB -0.992 18.013 19.000 0.008 0.000 0.818 114 A HN 0.680 nan 8.150 nan 0.000 0.443 115 S N -0.490 115.264 115.700 0.089 0.000 2.399 115 S HA -0.113 4.357 4.470 -0.001 0.000 0.231 115 S C 1.485 176.148 174.600 0.105 0.000 1.022 115 S CA 1.606 59.870 58.200 0.107 0.000 0.983 115 S CB -0.254 63.031 63.200 0.142 0.000 0.803 115 S HN 0.574 nan 8.310 nan 0.000 0.480 116 K N 0.876 121.339 120.400 0.105 0.000 2.498 116 K HA 0.271 4.591 4.320 -0.001 0.000 0.207 116 K C 0.005 176.609 176.600 0.007 0.000 1.033 116 K CA -0.176 56.152 56.287 0.069 0.000 1.138 116 K CB 0.172 32.724 32.500 0.088 0.000 0.860 116 K HN 0.236 nan 8.250 nan 0.000 0.490 117 N N 2.118 120.822 118.700 0.007 0.000 2.725 117 N HA -0.154 4.585 4.740 -0.001 0.000 0.249 117 N C -0.920 174.435 175.510 -0.258 0.000 1.103 117 N CA 0.580 53.566 53.050 -0.107 0.000 0.707 117 N CB -0.404 37.967 38.487 -0.192 0.000 1.043 117 N HN 0.225 nan 8.380 nan 0.000 0.553 118 R N 0.778 121.244 120.500 -0.058 0.000 3.688 118 R HA 0.082 4.421 4.340 -0.001 0.000 0.194 118 R C 1.267 177.603 176.300 0.060 0.000 1.677 118 R CA -0.038 56.044 56.100 -0.031 0.000 1.351 118 R CB -0.829 29.488 30.300 0.029 0.000 1.338 118 R HN 0.552 nan 8.270 nan 0.000 0.731 119 H N 0.620 119.707 119.070 0.029 0.000 2.265 119 H HA -0.214 4.342 4.556 -0.001 0.000 0.295 119 H C 1.796 177.139 175.328 0.025 0.000 1.084 119 H CA 1.634 57.698 56.048 0.027 0.000 1.261 119 H CB 0.395 30.166 29.762 0.016 0.000 1.360 119 H HN 0.502 nan 8.280 nan 0.000 0.487 120 E N 0.884 121.176 120.200 0.153 0.000 2.077 120 E HA -0.168 4.182 4.350 -0.001 0.000 0.193 120 E C 2.219 178.855 176.600 0.060 0.000 0.989 120 E CA 1.015 57.467 56.400 0.087 0.000 0.800 120 E CB -0.017 29.720 29.700 0.060 0.000 0.746 120 E HN 0.434 nan 8.360 nan 0.000 0.452 121 I N 0.794 121.395 120.570 0.052 0.000 2.286 121 I HA -0.259 3.911 4.170 -0.001 0.000 0.248 121 I C 2.517 178.645 176.117 0.018 0.000 1.115 121 I CA 0.912 62.231 61.300 0.032 0.000 1.392 121 I CB -0.263 37.757 38.000 0.034 0.000 1.065 121 I HN 0.177 nan 8.210 nan 0.000 0.418 122 A N 0.384 123.226 122.820 0.037 0.000 1.877 122 A HA -0.151 4.169 4.320 -0.001 0.000 0.216 122 A C 2.429 179.983 177.584 -0.051 0.000 1.186 122 A CA 1.679 53.719 52.037 0.006 0.000 0.620 122 A CB -0.969 18.066 19.000 0.058 0.000 0.822 122 A HN 0.211 nan 8.150 nan 0.000 0.443 123 V N 0.037 119.951 119.914 0.001 0.000 2.255 123 V HA -0.373 3.747 4.120 -0.001 0.000 0.247 123 V C 2.675 178.731 176.094 -0.062 0.000 1.051 123 V CA 2.451 64.743 62.300 -0.013 0.000 1.018 123 V CB -0.754 31.124 31.823 0.093 0.000 0.641 123 V HN 0.586 nan 8.190 nan 0.000 0.445 124 M N -0.918 118.671 119.600 -0.019 0.000 2.082 124 M HA -0.234 4.245 4.480 -0.001 0.000 0.258 124 M C 2.196 178.463 176.300 -0.056 0.000 1.069 124 M CA 2.043 57.331 55.300 -0.020 0.000 1.102 124 M CB -0.537 32.061 32.600 -0.002 0.000 1.336 124 M HN 0.284 nan 8.290 nan 0.000 0.404 125 L N -0.232 120.947 121.223 -0.073 0.000 2.017 125 L HA -0.234 4.105 4.340 -0.001 0.000 0.208 125 L C 2.368 179.150 176.870 -0.146 0.000 1.073 125 L CA 1.213 55.999 54.840 -0.090 0.000 0.745 125 L CB -0.650 41.359 42.059 -0.084 0.000 0.894 125 L HN 0.343 nan 8.230 nan 0.000 0.432 126 L N -0.742 120.326 121.223 -0.259 0.000 2.056 126 L HA -0.169 4.171 4.340 -0.001 0.000 0.207 126 L C 2.638 179.308 176.870 -0.333 0.000 1.078 126 L CA 0.958 55.532 54.840 -0.444 0.000 0.749 126 L CB -0.462 40.984 42.059 -1.022 0.000 0.901 126 L HN 0.245 nan 8.230 nan 0.000 0.433 127 E N 0.101 120.168 120.200 -0.222 0.000 2.268 127 E HA -0.112 4.237 4.350 -0.001 0.000 0.195 127 E C 1.986 178.573 176.600 -0.022 0.000 0.995 127 E CA 1.048 57.427 56.400 -0.035 0.000 0.836 127 E CB -0.099 29.623 29.700 0.036 0.000 0.763 127 E HN 0.500 nan 8.360 nan 0.000 0.491 128 G N -0.281 108.489 108.800 -0.051 0.000 2.985 128 G HA2 0.169 4.129 3.960 -0.001 0.000 0.209 128 G HA3 0.169 4.129 3.960 -0.001 0.000 0.209 128 G C 1.021 175.907 174.900 -0.023 0.000 1.165 128 G CA 0.351 45.436 45.100 -0.026 0.000 0.776 128 G HN 0.351 nan 8.290 nan 0.000 0.541 129 G N -1.266 107.511 108.800 -0.040 0.000 2.134 129 G HA2 0.153 4.112 3.960 -0.001 0.000 0.209 129 G HA3 0.153 4.112 3.960 -0.001 0.000 0.209 129 G C 0.493 175.369 174.900 -0.040 0.000 0.993 129 G CA 0.080 45.163 45.100 -0.027 0.000 0.669 129 G HN 1.280 nan 8.290 nan 0.000 0.519 130 A N -0.025 122.753 122.820 -0.070 0.000 2.498 130 A HA 0.507 4.827 4.320 -0.001 0.000 0.239 130 A C 0.656 178.201 177.584 -0.065 0.000 1.068 130 A CA 0.578 52.572 52.037 -0.072 0.000 0.766 130 A CB 0.257 19.197 19.000 -0.101 0.000 1.003 130 A HN 0.941 nan 8.150 nan 0.000 0.497 131 N N 3.219 121.890 118.700 -0.048 0.000 2.415 131 N HA 0.171 4.911 4.740 -0.001 0.000 0.250 131 N C -1.242 174.237 175.510 -0.052 0.000 1.127 131 N CA -2.121 50.908 53.050 -0.036 0.000 0.945 131 N CB 0.817 39.293 38.487 -0.019 0.000 1.196 131 N HN 0.342 nan 8.380 nan 0.000 0.499 132 P HA -0.083 nan 4.420 nan 0.000 0.221 132 P C -0.302 176.964 177.300 -0.056 0.000 1.145 132 P CA 1.067 64.136 63.100 -0.051 0.000 0.795 132 P CB 0.451 32.151 31.700 -0.001 0.000 0.775 133 D N -0.544 119.838 120.400 -0.030 0.000 2.388 133 D HA 0.253 4.893 4.640 -0.001 0.000 0.221 133 D C 0.493 176.800 176.300 0.011 0.000 1.133 133 D CA -0.162 53.833 54.000 -0.008 0.000 0.831 133 D CB -0.302 40.502 40.800 0.007 0.000 0.962 133 D HN 0.103 nan 8.370 nan 0.000 0.502 134 A N 1.016 123.831 122.820 -0.008 0.000 2.548 134 A HA 0.130 4.450 4.320 -0.001 0.000 0.247 134 A C 0.391 178.081 177.584 0.178 0.000 1.067 134 A CA 0.370 52.449 52.037 0.070 0.000 0.757 134 A CB 0.142 19.192 19.000 0.085 0.000 0.996 134 A HN 0.048 nan 8.150 nan 0.000 0.504 135 K N 2.056 122.555 120.400 0.165 0.000 2.207 135 K HA 0.436 4.756 4.320 -0.001 0.000 0.255 135 K C -0.677 175.973 176.600 0.084 0.000 0.941 135 K CA -0.790 55.597 56.287 0.167 0.000 0.825 135 K CB 1.474 34.028 32.500 0.089 0.000 1.119 135 K HN 0.833 nan 8.250 nan 0.000 0.430 136 D N -0.642 119.752 120.400 -0.010 0.000 2.511 136 D HA 0.027 4.667 4.640 -0.001 0.000 0.276 136 D C 0.583 176.866 176.300 -0.029 0.000 1.220 136 D CA -0.189 53.718 54.000 -0.156 0.000 1.077 136 D CB 0.151 40.748 40.800 -0.339 0.000 1.126 136 D HN 0.550 nan 8.370 nan 0.000 0.583 137 H N -1.968 116.941 119.070 -0.267 0.000 2.568 137 H HA -0.056 4.499 4.556 -0.001 0.000 0.281 137 H C -0.046 174.908 175.328 -0.624 0.000 1.028 137 H CA 0.461 56.246 56.048 -0.438 0.000 1.199 137 H CB -0.038 29.389 29.762 -0.559 0.000 1.352 137 H HN 0.298 nan 8.280 nan 0.000 0.605 138 Y N -0.247 120.072 120.300 0.033 0.000 2.706 138 Y HA 0.093 4.643 4.550 -0.001 0.000 0.255 138 Y C 0.109 175.974 175.900 -0.057 0.000 1.163 138 Y CA -0.958 57.131 58.100 -0.017 0.000 1.174 138 Y CB 0.254 38.691 38.460 -0.038 0.000 1.200 138 Y HN 0.046 nan 8.280 nan 0.000 0.544 139 D N 0.408 120.831 120.400 0.037 0.000 2.737 139 D HA -0.189 4.451 4.640 -0.001 0.000 0.233 139 D C 0.218 176.486 176.300 -0.054 0.000 1.155 139 D CA 1.117 55.123 54.000 0.010 0.000 0.667 139 D CB -0.798 40.007 40.800 0.008 0.000 1.060 139 D HN 0.378 nan 8.370 nan 0.000 0.427 140 A N 0.262 123.057 122.820 -0.042 0.000 2.305 140 A HA 0.659 4.979 4.320 -0.001 0.000 0.322 140 A C 0.869 178.560 177.584 0.179 0.000 1.187 140 A CA 0.077 52.008 52.037 -0.177 0.000 0.825 140 A CB 1.321 20.247 19.000 -0.123 0.000 1.164 140 A HN 0.163 nan 8.150 nan 0.000 0.498 141 T N -1.286 113.474 114.554 0.344 0.000 2.880 141 T HA 0.598 4.947 4.350 -0.001 0.000 0.279 141 T C 1.256 175.989 174.700 0.055 0.000 0.990 141 T CA 0.093 62.330 62.100 0.230 0.000 0.938 141 T CB 1.147 70.141 68.868 0.209 0.000 1.206 141 T HN 1.165 nan 8.240 nan 0.000 0.573 142 A N 0.186 122.854 122.820 -0.253 0.000 1.968 142 A HA 0.063 4.383 4.320 -0.001 0.000 0.217 142 A C 2.263 179.829 177.584 -0.030 0.000 1.169 142 A CA 1.667 53.578 52.037 -0.211 0.000 0.638 142 A CB -1.044 17.791 19.000 -0.275 0.000 0.812 142 A HN 0.851 nan 8.150 nan 0.000 0.446 143 M N -0.574 119.010 119.600 -0.027 0.000 2.149 143 M HA -0.168 4.312 4.480 -0.001 0.000 0.261 143 M C 1.897 178.172 176.300 -0.041 0.000 1.064 143 M CA 1.734 57.010 55.300 -0.040 0.000 1.102 143 M CB -0.658 31.883 32.600 -0.098 0.000 1.369 143 M HN 0.548 nan 8.290 nan 0.000 0.408 144 H N -0.292 118.792 119.070 0.023 0.000 2.290 144 H HA -0.126 4.429 4.556 -0.001 0.000 0.298 144 H C 2.295 177.652 175.328 0.048 0.000 1.087 144 H CA 2.196 58.271 56.048 0.045 0.000 1.291 144 H CB -0.270 29.528 29.762 0.061 0.000 1.369 144 H HN 0.435 nan 8.280 nan 0.000 0.492 145 R N 0.179 120.784 120.500 0.175 0.000 2.115 145 R HA -0.019 4.321 4.340 -0.001 0.000 0.230 145 R C 2.541 178.896 176.300 0.091 0.000 1.111 145 R CA 0.860 57.032 56.100 0.120 0.000 0.976 145 R CB -0.071 30.293 30.300 0.107 0.000 0.870 145 R HN 0.216 nan 8.270 nan 0.000 0.445 146 A N 1.065 123.931 122.820 0.077 0.000 1.897 146 A HA -0.035 4.284 4.320 -0.001 0.000 0.215 146 A C 2.320 179.949 177.584 0.075 0.000 1.181 146 A CA 1.486 53.570 52.037 0.078 0.000 0.620 146 A CB -0.534 18.513 19.000 0.078 0.000 0.821 146 A HN 0.365 nan 8.150 nan 0.000 0.443 147 A N -0.198 122.656 122.820 0.057 0.000 1.930 147 A HA 0.231 4.551 4.320 -0.001 0.000 0.217 147 A C 2.457 180.075 177.584 0.057 0.000 1.175 147 A CA 1.875 53.941 52.037 0.049 0.000 0.627 147 A CB -0.872 18.132 19.000 0.007 0.000 0.815 147 A HN 0.962 nan 8.150 nan 0.000 0.443 148 A N -0.052 122.809 122.820 0.068 0.000 1.898 148 A HA -0.092 4.227 4.320 -0.001 0.000 0.216 148 A C 1.954 179.574 177.584 0.062 0.000 1.181 148 A CA 1.614 53.693 52.037 0.070 0.000 0.620 148 A CB -0.324 18.725 19.000 0.082 0.000 0.819 148 A HN 0.495 nan 8.150 nan 0.000 0.442 149 K N -0.915 119.524 120.400 0.065 0.000 2.458 149 K HA 0.249 4.568 4.320 -0.001 0.000 0.194 149 K C 0.777 177.413 176.600 0.058 0.000 1.024 149 K CA 0.398 56.721 56.287 0.060 0.000 1.108 149 K CB -0.086 32.453 32.500 0.065 0.000 0.846 149 K HN 0.618 nan 8.250 nan 0.000 0.518 150 G N 2.420 111.256 108.800 0.061 0.000 2.246 150 G HA2 -0.222 3.738 3.960 -0.001 0.000 0.273 150 G HA3 -0.222 3.738 3.960 -0.001 0.000 0.273 150 G C -0.695 174.247 174.900 0.071 0.000 1.055 150 G CA -0.271 44.865 45.100 0.061 0.000 0.851 150 G HN 0.285 nan 8.290 nan 0.000 0.500 151 N N 0.463 119.215 118.700 0.087 0.000 2.807 151 N HA 0.270 5.010 4.740 -0.001 0.000 0.259 151 N C 1.727 177.309 175.510 0.120 0.000 1.149 151 N CA -0.281 52.837 53.050 0.114 0.000 1.042 151 N CB 0.919 39.484 38.487 0.130 0.000 1.367 151 N HN 0.412 nan 8.380 nan 0.000 0.516 152 L N 0.999 122.276 121.223 0.091 0.000 1.971 152 L HA -0.280 4.060 4.340 -0.001 0.000 0.215 152 L C 2.276 179.186 176.870 0.067 0.000 1.072 152 L CA 1.656 56.544 54.840 0.080 0.000 0.758 152 L CB -0.005 42.058 42.059 0.007 0.000 0.889 152 L HN 0.307 nan 8.230 nan 0.000 0.433 153 K N -0.499 119.879 120.400 -0.036 0.000 2.063 153 K HA -0.278 4.042 4.320 -0.001 0.000 0.208 153 K C 1.990 178.545 176.600 -0.075 0.000 1.048 153 K CA 1.937 58.106 56.287 -0.196 0.000 0.928 153 K CB -0.268 31.954 32.500 -0.464 0.000 0.713 153 K HN 0.125 nan 8.250 nan 0.000 0.442 154 M N -0.075 119.566 119.600 0.068 0.000 2.086 154 M HA -0.105 4.375 4.480 -0.001 0.000 0.261 154 M C 1.720 178.112 176.300 0.155 0.000 1.067 154 M CA 1.496 56.882 55.300 0.143 0.000 1.116 154 M CB -0.350 32.366 32.600 0.193 0.000 1.348 154 M HN 0.043 nan 8.290 nan 0.000 0.407 155 V N 0.147 120.164 119.914 0.173 0.000 2.282 155 V HA -0.372 3.748 4.120 -0.001 0.000 0.249 155 V C 2.487 178.737 176.094 0.260 0.000 1.057 155 V CA 2.263 64.680 62.300 0.194 0.000 1.032 155 V CB -1.283 30.679 31.823 0.232 0.000 0.645 155 V HN 0.548 nan 8.190 nan 0.000 0.447 156 H N -0.725 118.448 119.070 0.173 0.000 2.352 156 H HA -0.118 4.438 4.556 -0.001 0.000 0.299 156 H C 2.410 177.851 175.328 0.189 0.000 1.097 156 H CA 2.124 58.294 56.048 0.203 0.000 1.311 156 H CB 0.004 29.734 29.762 -0.053 0.000 1.377 156 H HN 0.376 nan 8.280 nan 0.000 0.504 157 I N 0.668 121.391 120.570 0.254 0.000 2.202 157 I HA -0.272 3.898 4.170 -0.001 0.000 0.242 157 I C 2.477 178.836 176.117 0.404 0.000 1.091 157 I CA 0.857 62.330 61.300 0.288 0.000 1.368 157 I CB -0.236 37.886 38.000 0.203 0.000 1.058 157 I HN 0.160 nan 8.210 nan 0.000 0.410 158 L N -0.199 121.185 121.223 0.268 0.000 2.046 158 L HA -0.235 4.105 4.340 -0.001 0.000 0.208 158 L C 2.539 179.523 176.870 0.190 0.000 1.077 158 L CA 1.011 55.978 54.840 0.211 0.000 0.747 158 L CB -0.489 41.635 42.059 0.108 0.000 0.896 158 L HN 0.245 nan 8.230 nan 0.000 0.432 159 L N -0.954 120.365 121.223 0.159 0.000 2.093 159 L HA -0.200 4.140 4.340 -0.001 0.000 0.208 159 L C 2.266 179.194 176.870 0.097 0.000 1.085 159 L CA 1.578 56.462 54.840 0.074 0.000 0.755 159 L CB -0.778 41.288 42.059 0.010 0.000 0.904 159 L HN 0.122 nan 8.230 nan 0.000 0.435 160 F N -1.229 118.728 119.950 0.012 0.000 2.269 160 F HA -0.226 4.300 4.527 -0.000 0.000 0.301 160 F C 1.339 176.984 175.800 -0.258 0.000 1.082 160 F CA 1.194 59.120 58.000 -0.123 0.000 1.360 160 F CB -0.207 38.689 39.000 -0.173 0.000 1.041 160 F HN 0.092 nan 8.300 nan 0.000 0.512 161 Y N 1.230 121.535 120.300 0.008 0.000 2.718 161 Y HA 0.260 4.809 4.550 -0.001 0.000 0.322 161 Y C 0.767 176.611 175.900 -0.093 0.000 1.122 161 Y CA -0.641 57.406 58.100 -0.088 0.000 1.348 161 Y CB -0.609 37.867 38.460 0.027 0.000 1.174 161 Y HN -0.081 nan 8.280 nan 0.000 0.523 162 K N -0.310 120.065 120.400 -0.041 0.000 3.069 162 K HA -0.206 4.114 4.320 -0.001 0.000 0.267 162 K C 0.079 176.674 176.600 -0.009 0.000 1.082 162 K CA 0.519 56.779 56.287 -0.045 0.000 0.782 162 K CB -1.212 31.252 32.500 -0.060 0.000 1.230 162 K HN 0.418 nan 8.250 nan 0.000 0.488 163 A N 0.874 123.703 122.820 0.015 0.000 2.407 163 A HA 0.405 4.724 4.320 -0.001 0.000 0.248 163 A C 0.634 178.201 177.584 -0.028 0.000 1.082 163 A CA -0.044 51.994 52.037 0.003 0.000 0.785 163 A CB 0.567 19.576 19.000 0.015 0.000 1.020 163 A HN 0.280 nan 8.150 nan 0.000 0.489 164 S N -0.137 115.547 115.700 -0.028 0.000 2.600 164 S HA 0.364 4.834 4.470 -0.001 0.000 0.265 164 S C 1.418 175.981 174.600 -0.062 0.000 1.325 164 S CA 0.321 58.498 58.200 -0.038 0.000 1.002 164 S CB 0.851 64.041 63.200 -0.017 0.000 0.921 164 S HN 1.016 nan 8.310 nan 0.000 0.554 165 T N -2.216 112.293 114.554 -0.074 0.000 3.043 165 T HA 0.243 4.593 4.350 -0.001 0.000 0.272 165 T C 0.348 174.995 174.700 -0.089 0.000 0.990 165 T CA -0.356 61.681 62.100 -0.105 0.000 0.897 165 T CB -0.042 68.750 68.868 -0.126 0.000 1.111 165 T HN 0.399 nan 8.240 nan 0.000 0.529 166 N N 0.992 119.666 118.700 -0.043 0.000 2.200 166 N HA 0.367 5.107 4.740 -0.001 0.000 0.224 166 N C -0.171 175.368 175.510 0.048 0.000 1.179 166 N CA -0.210 52.836 53.050 -0.007 0.000 0.877 166 N CB 0.869 39.353 38.487 -0.004 0.000 1.072 166 N HN 0.481 nan 8.380 nan 0.000 0.519 167 I N 1.785 122.397 120.570 0.070 0.000 2.618 167 I HA -0.044 4.126 4.170 -0.001 0.000 0.284 167 I C 0.523 176.795 176.117 0.259 0.000 1.146 167 I CA 0.364 61.751 61.300 0.145 0.000 1.425 167 I CB 0.484 38.585 38.000 0.168 0.000 1.383 167 I HN -0.153 nan 8.210 nan 0.000 0.562 168 Q N 4.931 124.843 119.800 0.187 0.000 2.230 168 Q HA 0.218 4.558 4.340 -0.001 0.000 0.253 168 Q C -0.687 175.365 176.000 0.087 0.000 0.919 168 Q CA -0.928 54.985 55.803 0.183 0.000 0.908 168 Q CB 1.733 30.546 28.738 0.124 0.000 1.245 168 Q HN 0.574 nan 8.270 nan 0.000 0.437 169 D N -0.221 120.185 120.400 0.010 0.000 2.451 169 D HA -0.008 4.631 4.640 -0.001 0.000 0.259 169 D C 0.990 177.287 176.300 -0.005 0.000 1.201 169 D CA -0.358 53.586 54.000 -0.095 0.000 1.028 169 D CB 0.216 40.873 40.800 -0.238 0.000 1.095 169 D HN 0.586 nan 8.370 nan 0.000 0.539 170 T N -3.055 111.515 114.554 0.026 0.000 2.918 170 T HA -0.198 4.152 4.350 -0.001 0.000 0.271 170 T C 0.982 175.697 174.700 0.025 0.000 1.104 170 T CA 1.265 63.395 62.100 0.050 0.000 1.114 170 T CB -0.460 68.482 68.868 0.124 0.000 0.855 170 T HN 0.570 nan 8.240 nan 0.000 0.518 171 E N 0.423 120.624 120.200 0.002 0.000 2.474 171 E HA 0.360 4.710 4.350 -0.001 0.000 0.195 171 E C 1.558 178.136 176.600 -0.037 0.000 1.039 171 E CA 0.079 56.467 56.400 -0.020 0.000 0.881 171 E CB 0.110 29.788 29.700 -0.037 0.000 0.970 171 E HN 0.644 nan 8.360 nan 0.000 0.486 172 G N 1.892 110.686 108.800 -0.010 0.000 2.179 172 G HA2 -0.238 3.721 3.960 -0.001 0.000 0.260 172 G HA3 -0.238 3.721 3.960 -0.001 0.000 0.260 172 G C 0.094 174.997 174.900 0.004 0.000 0.977 172 G CA -0.158 44.942 45.100 0.000 0.000 0.641 172 G HN 0.176 nan 8.290 nan 0.000 0.533 173 N N 1.530 120.226 118.700 -0.006 0.000 2.530 173 N HA 0.471 5.211 4.740 -0.001 0.000 0.273 173 N C 0.789 176.529 175.510 0.383 0.000 1.173 173 N CA 0.886 53.986 53.050 0.084 0.000 0.967 173 N CB 1.294 39.807 38.487 0.042 0.000 1.109 173 N HN 0.627 nan 8.380 nan 0.000 0.453 174 T N -1.502 113.377 114.554 0.541 0.000 2.923 174 T HA 0.381 4.730 4.350 -0.001 0.000 0.281 174 T C -1.862 172.888 174.700 0.083 0.000 0.995 174 T CA -1.808 60.458 62.100 0.278 0.000 0.985 174 T CB 1.766 70.687 68.868 0.088 0.000 1.114 174 T HN 0.060 nan 8.240 nan 0.000 0.548 175 P HA -0.062 nan 4.420 nan 0.000 0.216 175 P C 1.647 178.903 177.300 -0.074 0.000 1.150 175 P CA 0.385 63.333 63.100 -0.252 0.000 0.843 175 P CB -0.052 31.445 31.700 -0.339 0.000 0.787 176 L N -1.307 119.856 121.223 -0.101 0.000 2.083 176 L HA -0.191 4.148 4.340 -0.001 0.000 0.209 176 L C 2.155 178.988 176.870 -0.061 0.000 1.083 176 L CA 1.979 56.755 54.840 -0.106 0.000 0.752 176 L CB -1.394 40.554 42.059 -0.185 0.000 0.899 176 L HN 0.065 nan 8.230 nan 0.000 0.433 177 H N -1.849 117.218 119.070 -0.006 0.000 2.290 177 H HA -0.188 4.367 4.556 -0.001 0.000 0.298 177 H C 2.031 177.373 175.328 0.023 0.000 1.087 177 H CA 1.776 57.832 56.048 0.013 0.000 1.291 177 H CB -0.016 29.768 29.762 0.035 0.000 1.369 177 H HN 0.194 nan 8.280 nan 0.000 0.492 178 L N 0.380 121.711 121.223 0.180 0.000 2.042 178 L HA -0.170 4.170 4.340 -0.001 0.000 0.210 178 L C 2.619 179.535 176.870 0.077 0.000 1.076 178 L CA 1.799 56.712 54.840 0.121 0.000 0.749 178 L CB -1.094 41.046 42.059 0.136 0.000 0.893 178 L HN 0.334 nan 8.230 nan 0.000 0.432 179 A N -1.790 121.062 122.820 0.054 0.000 1.902 179 A HA -0.227 4.093 4.320 -0.001 0.000 0.217 179 A C 2.484 180.090 177.584 0.036 0.000 1.181 179 A CA 1.819 53.880 52.037 0.040 0.000 0.623 179 A CB -1.246 17.770 19.000 0.025 0.000 0.818 179 A HN 0.533 nan 8.150 nan 0.000 0.443 180 C N -0.804 118.516 119.300 0.033 0.000 2.446 180 C HA -0.080 4.380 4.460 -0.001 0.000 0.277 180 C C 2.500 177.513 174.990 0.039 0.000 1.275 180 C CA 1.289 60.324 59.018 0.029 0.000 1.727 180 C CB -1.146 26.606 27.740 0.021 0.000 2.010 180 C HN 0.799 nan 8.230 nan 0.000 0.486 181 D N 0.678 121.111 120.400 0.055 0.000 2.149 181 D HA -0.139 4.501 4.640 -0.001 0.000 0.198 181 D C 1.792 178.114 176.300 0.037 0.000 0.990 181 D CA 1.259 55.287 54.000 0.047 0.000 0.839 181 D CB -0.187 40.645 40.800 0.053 0.000 0.948 181 D HN 0.583 nan 8.370 nan 0.000 0.460 182 E N -0.218 120.006 120.200 0.039 0.000 2.444 182 E HA 0.040 4.390 4.350 -0.001 0.000 0.191 182 E C -0.080 176.539 176.600 0.030 0.000 1.041 182 E CA -0.025 56.395 56.400 0.034 0.000 0.883 182 E CB 0.286 30.009 29.700 0.038 0.000 1.024 182 E HN 0.354 nan 8.360 nan 0.000 0.470 183 E N 1.565 121.782 120.200 0.028 0.000 2.637 183 E HA -0.185 4.164 4.350 -0.001 0.000 0.265 183 E C -0.638 175.977 176.600 0.026 0.000 1.073 183 E CA 0.010 56.424 56.400 0.024 0.000 0.778 183 E CB -0.317 29.395 29.700 0.021 0.000 1.362 183 E HN 0.080 nan 8.360 nan 0.000 0.413 184 R N 0.492 121.011 120.500 0.031 0.000 2.893 184 R HA 0.086 4.426 4.340 -0.001 0.000 0.243 184 R C 1.301 177.622 176.300 0.035 0.000 1.481 184 R CA 0.124 56.246 56.100 0.036 0.000 1.250 184 R CB 0.011 30.337 30.300 0.044 0.000 1.213 184 R HN 0.051 nan 8.270 nan 0.000 0.609 185 V N 1.404 121.336 119.914 0.030 0.000 2.231 185 V HA -0.293 3.827 4.120 -0.001 0.000 0.248 185 V C 2.115 178.234 176.094 0.042 0.000 1.054 185 V CA 1.757 64.074 62.300 0.029 0.000 1.015 185 V CB -0.163 31.674 31.823 0.022 0.000 0.638 185 V HN 0.481 nan 8.190 nan 0.000 0.444 186 E N -0.073 120.153 120.200 0.045 0.000 2.110 186 E HA -0.224 4.125 4.350 -0.001 0.000 0.193 186 E C 2.213 178.878 176.600 0.108 0.000 0.988 186 E CA 1.374 57.810 56.400 0.061 0.000 0.804 186 E CB -0.279 29.441 29.700 0.034 0.000 0.745 186 E HN 0.694 nan 8.360 nan 0.000 0.458 187 E N 0.834 121.094 120.200 0.100 0.000 2.072 187 E HA -0.088 4.261 4.350 -0.001 0.000 0.191 187 E C 1.950 178.619 176.600 0.115 0.000 0.985 187 E CA 1.236 57.718 56.400 0.136 0.000 0.801 187 E CB -0.360 29.400 29.700 0.099 0.000 0.750 187 E HN 0.266 nan 8.360 nan 0.000 0.452 188 A N 1.319 124.178 122.820 0.065 0.000 1.877 188 A HA -0.254 4.066 4.320 -0.001 0.000 0.216 188 A C 1.925 179.524 177.584 0.026 0.000 1.186 188 A CA 1.755 53.807 52.037 0.025 0.000 0.620 188 A CB -0.367 18.638 19.000 0.008 0.000 0.822 188 A HN 0.087 nan 8.150 nan 0.000 0.443 189 K N -1.593 118.842 120.400 0.058 0.000 2.026 189 K HA -0.135 4.185 4.320 -0.001 0.000 0.208 189 K C 1.870 178.532 176.600 0.105 0.000 1.048 189 K CA 1.554 57.878 56.287 0.062 0.000 0.929 189 K CB -0.445 32.099 32.500 0.072 0.000 0.713 189 K HN 0.449 nan 8.250 nan 0.000 0.439 190 F N 2.337 122.275 119.950 -0.021 0.000 2.095 190 F HA -0.193 4.333 4.527 -0.001 0.000 0.298 190 F C 1.948 177.703 175.800 -0.077 0.000 1.104 190 F CA 1.271 59.243 58.000 -0.047 0.000 1.232 190 F CB -0.522 38.450 39.000 -0.047 0.000 0.987 190 F HN -0.093 nan 8.300 nan 0.000 0.475 191 L N -0.784 120.374 121.223 -0.107 0.000 1.989 191 L HA -0.280 4.060 4.340 -0.001 0.000 0.211 191 L C 2.427 179.168 176.870 -0.215 0.000 1.071 191 L CA 1.419 56.124 54.840 -0.225 0.000 0.749 191 L CB -0.930 41.062 42.059 -0.113 0.000 0.890 191 L HN -0.014 nan 8.230 nan 0.000 0.431 192 V N -1.109 118.725 119.914 -0.134 0.000 2.407 192 V HA -0.307 3.813 4.120 -0.001 0.000 0.248 192 V C 2.452 178.474 176.094 -0.121 0.000 1.055 192 V CA 2.297 64.525 62.300 -0.120 0.000 1.049 192 V CB -0.602 31.166 31.823 -0.091 0.000 0.662 192 V HN 0.463 nan 8.190 nan 0.000 0.455 193 T N -1.493 112.988 114.554 -0.123 0.000 3.035 193 T HA -0.141 4.208 4.350 -0.001 0.000 0.268 193 T C 1.637 176.223 174.700 -0.190 0.000 1.109 193 T CA 0.982 63.018 62.100 -0.107 0.000 1.119 193 T CB -0.120 68.732 68.868 -0.026 0.000 0.900 193 T HN 0.348 nan 8.240 nan 0.000 0.503 194 Q N -0.558 119.051 119.800 -0.319 0.000 2.220 194 Q HA 0.361 4.701 4.340 -0.001 0.000 0.205 194 Q C 1.247 177.109 176.000 -0.230 0.000 0.865 194 Q CA 0.461 56.045 55.803 -0.364 0.000 0.960 194 Q CB 0.439 28.776 28.738 -0.668 0.000 1.097 194 Q HN 0.465 nan 8.270 nan 0.000 0.493 195 G N -1.343 107.358 108.800 -0.165 0.000 2.211 195 G HA2 -0.180 3.779 3.960 -0.001 0.000 0.201 195 G HA3 -0.180 3.779 3.960 -0.001 0.000 0.201 195 G C 0.195 175.035 174.900 -0.100 0.000 0.997 195 G CA -0.227 44.806 45.100 -0.112 0.000 0.652 195 G HN 0.547 nan 8.290 nan 0.000 0.500 196 A N 0.598 123.340 122.820 -0.131 0.000 2.488 196 A HA 0.665 4.985 4.320 -0.001 0.000 0.249 196 A C 0.840 178.358 177.584 -0.110 0.000 1.083 196 A CA 1.181 53.145 52.037 -0.122 0.000 0.768 196 A CB 0.579 19.492 19.000 -0.146 0.000 1.017 196 A HN 1.615 nan 8.150 nan 0.000 0.496 197 S N 1.543 117.189 115.700 -0.090 0.000 2.537 197 S HA 0.384 4.854 4.470 -0.001 0.000 0.275 197 S C 0.800 175.273 174.600 -0.212 0.000 1.272 197 S CA -0.227 57.928 58.200 -0.075 0.000 1.050 197 S CB 0.091 63.313 63.200 0.037 0.000 0.961 197 S HN 0.939 nan 8.310 nan 0.000 0.496 198 I N 1.917 122.235 120.570 -0.420 0.000 3.861 198 I HA 0.322 4.491 4.170 -0.001 0.000 0.329 198 I C -0.309 175.416 176.117 -0.653 0.000 1.321 198 I CA -0.080 60.884 61.300 -0.559 0.000 1.126 198 I CB -0.247 37.377 38.000 -0.627 0.000 1.018 198 I HN 0.563 nan 8.210 nan 0.000 0.407 199 Y N 0.985 121.259 120.300 -0.044 0.000 2.445 199 Y HA 0.474 5.023 4.550 -0.001 0.000 0.247 199 Y C 1.010 176.915 175.900 0.009 0.000 1.129 199 Y CA -0.834 57.258 58.100 -0.013 0.000 1.251 199 Y CB 0.109 38.562 38.460 -0.011 0.000 1.176 199 Y HN 0.057 nan 8.280 nan 0.000 0.522 200 I N 2.097 122.724 120.570 0.094 0.000 2.496 200 I HA 0.052 4.222 4.170 -0.001 0.000 0.285 200 I C 0.036 176.276 176.117 0.205 0.000 1.080 200 I CA 0.111 61.486 61.300 0.124 0.000 1.404 200 I CB 0.730 38.790 38.000 0.101 0.000 1.403 200 I HN 0.155 nan 8.210 nan 0.000 0.539 201 E N 5.281 125.594 120.200 0.189 0.000 2.204 201 E HA 0.222 4.571 4.350 -0.001 0.000 0.276 201 E C -0.794 175.871 176.600 0.108 0.000 0.974 201 E CA -0.812 55.692 56.400 0.174 0.000 0.815 201 E CB 1.223 30.981 29.700 0.097 0.000 1.119 201 E HN 0.564 nan 8.360 nan 0.000 0.393 202 N N 1.032 119.696 118.700 -0.061 0.000 2.418 202 N HA 0.064 4.804 4.740 -0.001 0.000 0.283 202 N C 0.469 175.936 175.510 -0.072 0.000 1.267 202 N CA -0.524 52.422 53.050 -0.174 0.000 0.975 202 N CB 0.553 38.772 38.487 -0.446 0.000 1.167 202 N HN 0.247 nan 8.380 nan 0.000 0.581 203 K N -0.552 119.811 120.400 -0.063 0.000 2.211 203 K HA -0.126 4.193 4.320 -0.001 0.000 0.204 203 K C 0.638 177.221 176.600 -0.027 0.000 1.047 203 K CA 1.287 57.556 56.287 -0.030 0.000 0.935 203 K CB -0.144 32.343 32.500 -0.023 0.000 0.728 203 K HN 0.599 nan 8.250 nan 0.000 0.452 204 E N 0.614 120.788 120.200 -0.044 0.000 2.494 204 E HA -0.060 4.289 4.350 -0.001 0.000 0.193 204 E C -0.527 176.066 176.600 -0.013 0.000 1.074 204 E CA 0.026 56.409 56.400 -0.027 0.000 0.867 204 E CB 0.168 29.847 29.700 -0.034 0.000 0.924 204 E HN 0.193 nan 8.360 nan 0.000 0.502 205 E N 0.353 120.548 120.200 -0.008 0.000 2.868 205 E HA -0.171 4.179 4.350 -0.001 0.000 0.278 205 E C -0.576 176.042 176.600 0.031 0.000 1.009 205 E CA 0.505 56.914 56.400 0.016 0.000 0.856 205 E CB -0.555 29.155 29.700 0.018 0.000 1.428 205 E HN 0.057 nan 8.360 nan 0.000 0.423 206 K N 1.198 121.611 120.400 0.021 0.000 2.159 206 K HA 0.277 4.597 4.320 -0.001 0.000 0.266 206 K C 0.520 177.219 176.600 0.164 0.000 0.975 206 K CA -0.198 56.123 56.287 0.057 0.000 0.865 206 K CB 1.521 34.038 32.500 0.027 0.000 1.087 206 K HN 0.180 nan 8.250 nan 0.000 0.446 207 T N -0.987 113.666 114.554 0.165 0.000 2.816 207 T HA 0.242 4.592 4.350 -0.001 0.000 0.282 207 T C -1.803 172.995 174.700 0.164 0.000 0.993 207 T CA -1.665 60.548 62.100 0.187 0.000 0.994 207 T CB 1.065 69.963 68.868 0.050 0.000 1.025 207 T HN 0.121 nan 8.240 nan 0.000 0.529 208 P HA -0.022 nan 4.420 nan 0.000 0.219 208 P C 1.492 178.769 177.300 -0.038 0.000 1.146 208 P CA 0.379 63.402 63.100 -0.130 0.000 0.808 208 P CB -0.035 31.447 31.700 -0.364 0.000 0.779 209 L N -0.575 120.608 121.223 -0.066 0.000 2.056 209 L HA -0.152 4.187 4.340 -0.001 0.000 0.207 209 L C 2.223 179.092 176.870 -0.001 0.000 1.078 209 L CA 1.881 56.693 54.840 -0.048 0.000 0.749 209 L CB -1.420 40.597 42.059 -0.070 0.000 0.901 209 L HN 0.002 nan 8.230 nan 0.000 0.433 210 Q N -1.706 118.109 119.800 0.024 0.000 2.436 210 Q HA -0.061 4.278 4.340 -0.001 0.000 0.209 210 Q C 1.734 177.760 176.000 0.043 0.000 0.965 210 Q CA 0.644 56.469 55.803 0.036 0.000 0.910 210 Q CB 0.221 28.986 28.738 0.046 0.000 0.980 210 Q HN 0.354 nan 8.270 nan 0.000 0.491 211 V N -0.229 119.721 119.914 0.060 0.000 3.621 211 V HA 0.177 4.296 4.120 -0.001 0.000 0.263 211 V C 0.676 176.796 176.094 0.043 0.000 1.272 211 V CA 0.200 62.538 62.300 0.062 0.000 1.080 211 V CB 0.303 32.192 31.823 0.111 0.000 0.816 211 V HN 0.192 nan 8.190 nan 0.000 0.451 212 A N 1.210 124.047 122.820 0.029 0.000 2.567 212 A HA 0.148 4.468 4.320 -0.001 0.000 0.240 212 A C 1.392 178.985 177.584 0.015 0.000 1.053 212 A CA 0.349 52.395 52.037 0.015 0.000 0.755 212 A CB 0.207 19.206 19.000 -0.001 0.000 0.978 212 A HN 0.274 nan 8.150 nan 0.000 0.507 213 K N 2.682 123.091 120.400 0.016 0.000 1.997 213 K HA -0.039 4.281 4.320 -0.001 0.000 0.219 213 K C 1.759 178.366 176.600 0.011 0.000 1.023 213 K CA 1.113 57.409 56.287 0.015 0.000 1.003 213 K CB -0.850 31.659 32.500 0.016 0.000 0.842 213 K HN 0.829 nan 8.250 nan 0.000 0.445 214 G N -0.040 108.766 108.800 0.010 0.000 2.421 214 G HA2 0.003 3.962 3.960 -0.001 0.000 0.238 214 G HA3 0.003 3.962 3.960 -0.001 0.000 0.238 214 G C 0.898 175.802 174.900 0.006 0.000 1.544 214 G CA 0.403 45.508 45.100 0.008 0.000 1.044 214 G HN 0.452 nan 8.290 nan 0.000 0.537 215 G N -0.662 108.142 108.800 0.005 0.000 3.234 215 G HA2 0.169 4.129 3.960 -0.001 0.000 0.221 215 G HA3 0.169 4.129 3.960 -0.001 0.000 0.221 215 G C 1.335 176.236 174.900 0.001 0.000 1.229 215 G CA -0.195 44.907 45.100 0.004 0.000 0.909 215 G HN 0.341 nan 8.290 nan 0.000 0.510 216 L N 0.312 121.536 121.223 0.002 0.000 1.989 216 L HA -0.073 4.266 4.340 -0.001 0.000 0.211 216 L C 2.934 179.798 176.870 -0.011 0.000 1.071 216 L CA 1.790 56.629 54.840 -0.002 0.000 0.749 216 L CB -0.564 41.496 42.059 0.001 0.000 0.890 216 L HN 0.360 nan 8.230 nan 0.000 0.431 217 G N -0.017 108.775 108.800 -0.013 0.000 2.553 217 G HA2 -0.342 3.618 3.960 -0.001 0.000 0.218 217 G HA3 -0.342 3.618 3.960 -0.001 0.000 0.218 217 G C 1.568 176.453 174.900 -0.024 0.000 1.195 217 G CA 0.971 46.056 45.100 -0.025 0.000 0.779 217 G HN 0.392 nan 8.290 nan 0.000 0.577 218 L N 0.215 121.431 121.223 -0.012 0.000 2.129 218 L HA -0.065 4.275 4.340 -0.001 0.000 0.212 218 L C 2.794 179.659 176.870 -0.008 0.000 1.087 218 L CA 1.242 56.078 54.840 -0.007 0.000 0.757 218 L CB -0.223 41.835 42.059 -0.001 0.000 0.896 218 L HN 0.307 nan 8.230 nan 0.000 0.434 219 I N -0.724 119.841 120.570 -0.009 0.000 2.333 219 I HA -0.308 3.861 4.170 -0.001 0.000 0.246 219 I C 2.398 178.507 176.117 -0.014 0.000 1.106 219 I CA 0.797 62.094 61.300 -0.006 0.000 1.411 219 I CB -0.097 37.903 38.000 -0.001 0.000 1.082 219 I HN 0.234 nan 8.210 nan 0.000 0.420 220 L N 0.418 121.624 121.223 -0.028 0.000 2.056 220 L HA -0.191 4.148 4.340 -0.001 0.000 0.207 220 L C 2.666 179.501 176.870 -0.059 0.000 1.078 220 L CA 1.074 55.885 54.840 -0.048 0.000 0.749 220 L CB -0.679 41.337 42.059 -0.072 0.000 0.901 220 L HN 0.204 nan 8.230 nan 0.000 0.433 221 K N 0.874 121.242 120.400 -0.054 0.000 2.032 221 K HA -0.185 4.135 4.320 -0.001 0.000 0.209 221 K C 2.224 178.817 176.600 -0.011 0.000 1.048 221 K CA 1.573 57.835 56.287 -0.042 0.000 0.927 221 K CB -0.105 32.382 32.500 -0.022 0.000 0.712 221 K HN 0.266 nan 8.250 nan 0.000 0.441 222 R N 0.198 120.695 120.500 -0.006 0.000 2.081 222 R HA -0.067 4.273 4.340 -0.001 0.000 0.235 222 R C 2.565 178.867 176.300 0.003 0.000 1.131 222 R CA 1.245 57.348 56.100 0.004 0.000 0.960 222 R CB -0.320 29.982 30.300 0.004 0.000 0.856 222 R HN 0.190 nan 8.270 nan 0.000 0.436 223 L N -0.040 121.180 121.223 -0.005 0.000 2.027 223 L HA -0.149 4.191 4.340 -0.001 0.000 0.206 223 L C 2.675 179.541 176.870 -0.006 0.000 1.074 223 L CA 1.229 56.066 54.840 -0.004 0.000 0.745 223 L CB -0.560 41.495 42.059 -0.007 0.000 0.898 223 L HN 0.254 nan 8.230 nan 0.000 0.433 224 A N -0.291 122.518 122.820 -0.017 0.000 1.933 224 A HA -0.204 4.115 4.320 -0.001 0.000 0.218 224 A C 1.867 179.473 177.584 0.036 0.000 1.175 224 A CA 1.491 53.525 52.037 -0.006 0.000 0.628 224 A CB -0.364 18.609 19.000 -0.046 0.000 0.814 224 A HN 0.448 nan 8.150 nan 0.000 0.444 225 E N -0.425 119.799 120.200 0.040 0.000 2.368 225 E HA 0.163 4.513 4.350 -0.001 0.000 0.188 225 E C 1.547 178.164 176.600 0.027 0.000 1.061 225 E CA 0.126 56.555 56.400 0.049 0.000 0.933 225 E CB -0.065 29.669 29.700 0.058 0.000 1.091 225 E HN 0.593 nan 8.360 nan 0.000 0.458 226 G N 1.241 110.052 108.800 0.019 0.000 2.470 226 G HA2 -0.223 3.737 3.960 -0.001 0.000 0.220 226 G HA3 -0.223 3.737 3.960 -0.001 0.000 0.220 226 G C 1.205 176.111 174.900 0.011 0.000 1.121 226 G CA 0.236 45.344 45.100 0.013 0.000 0.766 226 G HN 0.168 nan 8.290 nan 0.000 0.553 227 E N 0.556 120.763 120.200 0.012 0.000 2.485 227 E HA 0.064 4.413 4.350 -0.001 0.000 0.194 227 E C 0.168 176.773 176.600 0.008 0.000 1.098 227 E CA 0.076 56.481 56.400 0.008 0.000 0.878 227 E CB 0.020 29.724 29.700 0.007 0.000 0.939 227 E HN 0.402 nan 8.360 nan 0.000 0.503 228 E N -0.415 119.792 120.200 0.011 0.000 2.346 228 E HA -0.149 4.201 4.350 -0.001 0.000 0.200 228 E C -0.373 176.233 176.600 0.011 0.000 1.331 228 E CA 0.610 57.016 56.400 0.010 0.000 0.668 228 E CB -1.711 27.992 29.700 0.006 0.000 1.157 228 E HN 0.458 nan 8.360 nan 0.000 0.393 229 A N 0.000 122.831 122.820 0.019 0.000 2.254 229 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 229 A CA 0.000 52.049 52.037 0.021 0.000 0.836 229 A CB 0.000 19.007 19.000 0.012 0.000 0.831 229 A HN 0.000 nan 8.150 nan 0.000 0.486