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 3kcr_1_D DATA FIRST_RESID 1 DATA SEQUENCE MIGLVGKKVG MTRIFTEDGV SIPVTVIEVE ANRVTQVKDL ANDGYRAIQV DATA SEQUENCE TTGAKKANRV TKPEAGHFAK AGVEAGRGLW EFRLAEGEEF TVGQSISVEL DATA SEQUENCE FADVKKVDVT GTSKGKGFAG TVKRWNFRTQ DATHGNSLSH RVPGSIGQNQ DATA SEQUENCE TPGKVFKGKK MAGQMGNERV TVQSLDVVRV DAERNLLLVK GAVPGATGSD DATA SEQUENCE LIVKPAVKA 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 0.000 176.357 176.300 0.094 0.000 1.140 1 M CA 0.000 55.348 55.300 0.080 0.000 0.988 1 M CB 0.000 32.633 32.600 0.054 0.000 1.302 2 I N -0.289 120.290 120.570 0.016 0.000 2.646 2 I HA 0.914 5.085 4.170 0.002 0.000 0.299 2 I C -0.007 176.013 176.117 -0.161 0.000 1.036 2 I CA -0.822 60.385 61.300 -0.156 0.000 1.074 2 I CB 1.892 39.664 38.000 -0.381 0.000 1.258 2 I HN 0.047 nan 8.210 nan 0.000 0.430 3 G N 4.920 113.507 108.800 -0.356 0.000 2.511 3 G HA2 0.678 4.639 3.960 0.002 0.000 0.316 3 G HA3 0.678 4.639 3.960 0.002 0.000 0.316 3 G C -0.827 173.670 174.900 -0.671 0.000 1.210 3 G CA -0.935 44.060 45.100 -0.175 0.000 0.969 3 G HN 0.638 nan 8.290 nan 0.000 0.492 4 L N -0.565 120.521 121.223 -0.229 0.000 2.323 4 L HA 0.475 4.816 4.340 0.002 0.000 0.265 4 L C -0.478 176.305 176.870 -0.145 0.000 1.012 4 L CA -1.217 53.457 54.840 -0.277 0.000 0.820 4 L CB 2.379 44.347 42.059 -0.152 0.000 1.334 4 L HN 0.161 nan 8.230 nan 0.000 0.427 5 V N 1.288 121.061 119.914 -0.235 0.000 2.368 5 V HA 0.465 4.586 4.120 0.002 0.000 0.266 5 V C 0.725 176.701 176.094 -0.196 0.000 1.045 5 V CA -0.238 61.857 62.300 -0.342 0.000 0.899 5 V CB 0.541 31.861 31.823 -0.839 0.000 1.006 5 V HN 0.937 nan 8.190 nan 0.000 0.470 6 G N 4.309 113.049 108.800 -0.100 0.000 2.695 6 G HA2 0.687 4.648 3.960 0.002 0.000 0.213 6 G HA3 0.687 4.648 3.960 0.002 0.000 0.213 6 G C -0.610 174.269 174.900 -0.036 0.000 1.406 6 G CA -0.644 44.422 45.100 -0.056 0.000 1.049 6 G HN 0.560 nan 8.290 nan 0.000 0.573 7 K N -0.735 119.656 120.400 -0.015 0.000 2.562 7 K HA 0.267 4.588 4.320 0.002 0.000 0.267 7 K C -1.165 175.436 176.600 0.001 0.000 0.938 7 K CA -0.737 55.552 56.287 0.002 0.000 0.840 7 K CB 2.857 35.359 32.500 0.004 0.000 1.390 7 K HN 0.457 nan 8.250 nan 0.000 0.428 8 K N 1.769 122.173 120.400 0.007 0.000 2.185 8 K HA 0.437 4.758 4.320 0.002 0.000 0.271 8 K C -1.039 175.560 176.600 -0.000 0.000 1.013 8 K CA -0.455 55.834 56.287 0.003 0.000 0.943 8 K CB 1.010 33.513 32.500 0.006 0.000 0.998 8 K HN 0.285 nan 8.250 nan 0.000 0.468 9 V N 3.387 123.298 119.914 -0.006 0.000 2.569 9 V HA 0.465 4.586 4.120 0.002 0.000 0.301 9 V C 0.422 176.510 176.094 -0.010 0.000 1.044 9 V CA -0.301 61.995 62.300 -0.007 0.000 0.874 9 V CB 0.587 32.405 31.823 -0.010 0.000 1.002 9 V HN 1.180 nan 8.190 nan 0.000 0.424 10 G N 4.319 113.114 108.800 -0.008 0.000 2.622 10 G HA2 -0.002 3.959 3.960 0.002 0.000 0.272 10 G HA3 -0.002 3.959 3.960 0.002 0.000 0.272 10 G C -0.642 174.250 174.900 -0.013 0.000 1.308 10 G CA 0.820 45.914 45.100 -0.010 0.000 0.919 10 G HN 1.545 nan 8.290 nan 0.000 0.565 11 M N 0.091 119.682 119.600 -0.015 0.000 2.365 11 M HA 0.701 5.182 4.480 0.002 0.000 0.287 11 M C -0.112 176.176 176.300 -0.020 0.000 1.154 11 M CA 0.258 55.548 55.300 -0.017 0.000 0.941 11 M CB 1.611 34.204 32.600 -0.012 0.000 1.704 11 M HN 1.623 nan 8.290 nan 0.000 0.479 12 T N 1.794 116.331 114.554 -0.028 0.000 2.754 12 T HA 0.831 5.182 4.350 0.002 0.000 0.296 12 T C -0.794 173.879 174.700 -0.045 0.000 1.205 12 T CA -1.163 60.911 62.100 -0.043 0.000 1.009 12 T CB 2.004 70.834 68.868 -0.062 0.000 1.368 12 T HN 0.764 nan 8.240 nan 0.000 0.509 13 R N -0.427 120.029 120.500 -0.074 0.000 2.836 13 R HA 0.758 5.099 4.340 0.002 0.000 0.269 13 R C -1.582 174.587 176.300 -0.219 0.000 1.010 13 R CA -0.931 55.118 56.100 -0.085 0.000 0.930 13 R CB 2.442 32.738 30.300 -0.007 0.000 1.218 13 R HN 0.722 nan 8.270 nan 0.000 0.473 14 I N 2.097 122.526 120.570 -0.235 0.000 2.563 14 I HA 0.288 4.460 4.170 0.002 0.000 0.281 14 I C -1.160 174.793 176.117 -0.273 0.000 1.110 14 I CA -0.683 60.392 61.300 -0.376 0.000 1.073 14 I CB 0.725 38.587 38.000 -0.231 0.000 1.215 14 I HN 0.504 nan 8.210 nan 0.000 0.460 15 F N 5.866 125.814 119.950 -0.004 0.000 2.546 15 F HA 0.192 4.720 4.527 0.002 0.000 0.388 15 F C 1.475 177.273 175.800 -0.004 0.000 1.051 15 F CA -0.384 57.614 58.000 -0.004 0.000 1.130 15 F CB -0.210 38.788 39.000 -0.004 0.000 1.044 15 F HN 0.441 nan 8.300 nan 0.000 0.553 16 T N -1.025 113.599 114.554 0.117 0.000 2.833 16 T HA 0.155 4.506 4.350 0.002 0.000 0.292 16 T C 1.274 176.018 174.700 0.074 0.000 1.031 16 T CA -0.221 61.914 62.100 0.059 0.000 0.937 16 T CB 0.835 69.721 68.868 0.031 0.000 1.256 16 T HN 0.729 nan 8.240 nan 0.000 0.551 17 E N 0.262 120.488 120.200 0.044 0.000 2.209 17 E HA -0.196 4.155 4.350 0.002 0.000 0.196 17 E C 0.830 177.451 176.600 0.034 0.000 0.993 17 E CA 1.449 57.870 56.400 0.036 0.000 0.819 17 E CB -0.364 29.349 29.700 0.022 0.000 0.745 17 E HN 0.645 nan 8.360 nan 0.000 0.477 18 D N 0.128 120.549 120.400 0.035 0.000 2.339 18 D HA 0.067 4.708 4.640 0.002 0.000 0.217 18 D C 1.144 177.465 176.300 0.035 0.000 1.050 18 D CA 0.805 54.822 54.000 0.028 0.000 0.856 18 D CB 0.840 41.654 40.800 0.023 0.000 0.922 18 D HN 0.462 nan 8.370 nan 0.000 0.518 19 G N 1.046 109.880 108.800 0.056 0.000 2.184 19 G HA2 -0.297 3.664 3.960 0.002 0.000 0.264 19 G HA3 -0.297 3.664 3.960 0.002 0.000 0.264 19 G C 0.475 175.433 174.900 0.097 0.000 0.975 19 G CA 0.101 45.245 45.100 0.073 0.000 0.642 19 G HN 0.308 nan 8.290 nan 0.000 0.536 20 V N 2.179 122.140 119.914 0.077 0.000 2.405 20 V HA 0.441 4.562 4.120 0.002 0.000 0.264 20 V C 0.648 176.792 176.094 0.083 0.000 1.048 20 V CA 0.412 62.751 62.300 0.064 0.000 0.966 20 V CB 1.338 33.183 31.823 0.037 0.000 1.015 20 V HN 0.355 nan 8.190 nan 0.000 0.477 21 S N 7.167 122.934 115.700 0.112 0.000 2.409 21 S HA 0.484 4.955 4.470 0.002 0.000 0.308 21 S C -0.002 174.631 174.600 0.055 0.000 1.080 21 S CA -0.417 57.863 58.200 0.133 0.000 1.081 21 S CB -0.033 63.336 63.200 0.282 0.000 1.009 21 S HN 0.654 nan 8.310 nan 0.000 0.502 22 I N 0.312 120.887 120.570 0.009 0.000 2.396 22 I HA 0.512 4.683 4.170 0.002 0.000 0.292 22 I C -2.880 173.225 176.117 -0.020 0.000 0.999 22 I CA -3.026 58.272 61.300 -0.004 0.000 1.310 22 I CB 0.569 38.562 38.000 -0.012 0.000 1.404 22 I HN 0.168 nan 8.210 nan 0.000 0.496 23 P HA 0.045 nan 4.420 nan 0.000 0.262 23 P C -0.471 176.811 177.300 -0.031 0.000 1.182 23 P CA 0.092 63.179 63.100 -0.021 0.000 0.761 23 P CB 0.697 32.389 31.700 -0.013 0.000 0.795 24 V N 0.766 120.656 119.914 -0.041 0.000 3.160 24 V HA 0.856 4.977 4.120 0.002 0.000 0.310 24 V C -0.563 175.508 176.094 -0.037 0.000 1.181 24 V CA -0.656 61.619 62.300 -0.041 0.000 1.047 24 V CB 2.316 34.108 31.823 -0.052 0.000 1.068 24 V HN 0.345 nan 8.190 nan 0.000 0.441 25 T N 0.864 115.398 114.554 -0.033 0.000 3.071 25 T HA 0.496 4.847 4.350 0.002 0.000 0.311 25 T C -0.873 173.811 174.700 -0.026 0.000 1.042 25 T CA -0.346 61.737 62.100 -0.028 0.000 1.028 25 T CB 1.626 70.480 68.868 -0.023 0.000 1.068 25 T HN 0.790 nan 8.240 nan 0.000 0.451 26 V N 5.342 125.241 119.914 -0.026 0.000 2.284 26 V HA 0.376 4.497 4.120 0.002 0.000 0.260 26 V C 0.350 176.433 176.094 -0.018 0.000 1.084 26 V CA -0.598 61.688 62.300 -0.024 0.000 0.894 26 V CB -0.505 31.302 31.823 -0.027 0.000 1.119 26 V HN 0.740 nan 8.190 nan 0.000 0.484 27 I N 3.326 123.886 120.570 -0.016 0.000 2.474 27 I HA 0.412 4.583 4.170 0.002 0.000 0.287 27 I C 0.237 176.345 176.117 -0.015 0.000 1.048 27 I CA -0.169 61.123 61.300 -0.013 0.000 1.383 27 I CB 1.264 39.257 38.000 -0.011 0.000 1.412 27 I HN 0.487 nan 8.210 nan 0.000 0.531 28 E N 5.780 125.971 120.200 -0.016 0.000 2.185 28 E HA 0.301 4.652 4.350 0.002 0.000 0.261 28 E C -1.189 175.395 176.600 -0.027 0.000 0.879 28 E CA -0.686 55.702 56.400 -0.020 0.000 0.756 28 E CB 1.511 31.201 29.700 -0.017 0.000 1.152 28 E HN 0.318 nan 8.360 nan 0.000 0.416 29 V N 5.653 125.546 119.914 -0.036 0.000 2.540 29 V HA -0.026 4.095 4.120 0.002 0.000 0.297 29 V C 1.635 177.699 176.094 -0.050 0.000 1.024 29 V CA 0.656 62.924 62.300 -0.053 0.000 1.105 29 V CB 1.045 32.830 31.823 -0.063 0.000 0.938 29 V HN 0.870 nan 8.190 nan 0.000 0.482 30 E N 4.260 124.426 120.200 -0.057 0.000 2.016 30 E HA 0.224 4.575 4.350 0.002 0.000 0.190 30 E C 0.553 177.123 176.600 -0.049 0.000 0.985 30 E CA 1.126 57.500 56.400 -0.044 0.000 0.802 30 E CB 0.258 29.935 29.700 -0.038 0.000 0.762 30 E HN 0.934 nan 8.360 nan 0.000 0.448 31 A N -0.252 122.526 122.820 -0.070 0.000 2.448 31 A HA 0.219 4.540 4.320 0.002 0.000 0.288 31 A C -1.678 175.855 177.584 -0.085 0.000 0.931 31 A CA -0.470 51.528 52.037 -0.065 0.000 0.739 31 A CB -0.184 18.791 19.000 -0.043 0.000 1.037 31 A HN 0.329 nan 8.150 nan 0.000 0.361 32 N N 1.092 119.741 118.700 -0.086 0.000 2.750 32 N HA 0.336 5.077 4.740 0.002 0.000 0.253 32 N C -0.789 174.693 175.510 -0.048 0.000 1.408 32 N CA -0.526 52.470 53.050 -0.091 0.000 0.780 32 N CB 1.405 39.822 38.487 -0.117 0.000 1.191 32 N HN 0.561 nan 8.380 nan 0.000 0.511 33 R N 1.015 121.502 120.500 -0.021 0.000 2.221 33 R HA 0.320 4.661 4.340 0.002 0.000 0.327 33 R C -0.065 176.231 176.300 -0.008 0.000 1.033 33 R CA -0.637 55.440 56.100 -0.038 0.000 0.887 33 R CB 1.385 31.671 30.300 -0.023 0.000 1.057 33 R HN 0.116 nan 8.270 nan 0.000 0.455 34 V N 3.118 122.980 119.914 -0.088 0.000 2.763 34 V HA -0.056 4.066 4.120 0.002 0.000 0.306 34 V C 0.948 177.019 176.094 -0.039 0.000 1.059 34 V CA 1.004 63.258 62.300 -0.076 0.000 1.138 34 V CB 1.330 33.034 31.823 -0.197 0.000 0.940 34 V HN 0.934 nan 8.190 nan 0.000 0.489 35 T N 3.063 117.631 114.554 0.025 0.000 2.992 35 T HA 0.223 4.574 4.350 0.002 0.000 0.255 35 T C 0.219 174.949 174.700 0.049 0.000 0.938 35 T CA 0.027 62.174 62.100 0.077 0.000 0.895 35 T CB 0.430 69.388 68.868 0.151 0.000 1.221 35 T HN 0.688 nan 8.240 nan 0.000 0.512 36 Q N 0.344 120.149 119.800 0.008 0.000 2.482 36 Q HA 0.661 5.002 4.340 0.002 0.000 0.286 36 Q C -1.920 174.057 176.000 -0.038 0.000 1.007 36 Q CA -0.725 55.069 55.803 -0.014 0.000 0.801 36 Q CB 3.342 32.051 28.738 -0.048 0.000 1.455 36 Q HN 0.027 nan 8.270 nan 0.000 0.398 37 V N 1.122 121.000 119.914 -0.059 0.000 2.888 37 V HA 0.599 4.720 4.120 0.002 0.000 0.309 37 V C -1.051 174.958 176.094 -0.142 0.000 1.114 37 V CA -0.828 61.434 62.300 -0.063 0.000 0.940 37 V CB 2.268 34.087 31.823 -0.006 0.000 1.021 37 V HN 0.631 nan 8.190 nan 0.000 0.426 38 K N 1.576 121.846 120.400 -0.217 0.000 2.466 38 K HA 0.769 5.090 4.320 0.002 0.000 0.260 38 K C -1.097 175.451 176.600 -0.086 0.000 1.011 38 K CA -0.698 55.408 56.287 -0.303 0.000 0.871 38 K CB 2.186 34.120 32.500 -0.944 0.000 1.404 38 K HN 0.794 nan 8.250 nan 0.000 0.450 39 D N -0.262 120.144 120.400 0.010 0.000 2.759 39 D HA 0.336 4.977 4.640 0.002 0.000 0.321 39 D C -0.870 175.507 176.300 0.128 0.000 1.267 39 D CA -0.547 53.508 54.000 0.091 0.000 0.933 39 D CB 1.249 42.082 40.800 0.056 0.000 1.431 39 D HN 0.278 nan 8.370 nan 0.000 0.504 40 L N 1.177 122.463 121.223 0.105 0.000 2.490 40 L HA 0.286 4.627 4.340 0.002 0.000 0.274 40 L C 1.137 178.049 176.870 0.070 0.000 1.201 40 L CA 0.566 55.458 54.840 0.087 0.000 0.869 40 L CB 0.491 42.588 42.059 0.064 0.000 1.123 40 L HN 0.762 nan 8.230 nan 0.000 0.484 41 A N 2.668 125.527 122.820 0.065 0.000 3.031 41 A HA -0.239 4.082 4.320 0.002 0.000 0.244 41 A C 0.398 178.018 177.584 0.060 0.000 1.341 41 A CA 1.024 53.092 52.037 0.052 0.000 0.943 41 A CB -2.112 16.911 19.000 0.038 0.000 1.122 41 A HN 0.924 nan 8.150 nan 0.000 0.760 42 N N -0.820 117.936 118.700 0.092 0.000 2.658 42 N HA 0.420 5.161 4.740 0.002 0.000 0.238 42 N C -0.794 174.845 175.510 0.214 0.000 1.495 42 N CA 1.118 54.231 53.050 0.104 0.000 0.883 42 N CB 0.423 38.945 38.487 0.058 0.000 1.463 42 N HN 0.808 nan 8.380 nan 0.000 0.531 43 D N -1.370 119.138 120.400 0.181 0.000 9.143 43 D HA -0.151 4.490 4.640 0.002 0.000 0.348 43 D C 1.065 177.456 176.300 0.153 0.000 2.867 43 D CA 1.449 55.547 54.000 0.164 0.000 2.085 43 D CB -0.573 40.341 40.800 0.190 0.000 1.165 43 D HN 0.350 nan 8.370 nan 0.000 1.153 44 G N -0.673 108.107 108.800 -0.034 0.000 2.744 44 G HA2 0.060 4.021 3.960 0.002 0.000 0.211 44 G HA3 0.060 4.021 3.960 0.002 0.000 0.211 44 G C 0.310 175.206 174.900 -0.007 0.000 1.143 44 G CA 0.463 45.539 45.100 -0.041 0.000 0.788 44 G HN 0.467 nan 8.290 nan 0.000 0.534 45 Y N -0.501 119.810 120.300 0.017 0.000 2.914 45 Y HA 0.093 4.644 4.550 0.002 0.000 0.348 45 Y C 1.296 177.214 175.900 0.031 0.000 1.278 45 Y CA 0.689 58.804 58.100 0.025 0.000 1.491 45 Y CB 0.351 38.825 38.460 0.024 0.000 1.334 45 Y HN 0.149 nan 8.280 nan 0.000 0.650 46 R N 0.707 121.355 120.500 0.247 0.000 3.066 46 R HA 0.590 4.931 4.340 0.002 0.000 0.201 46 R C -1.939 174.452 176.300 0.152 0.000 1.606 46 R CA 0.189 56.379 56.100 0.151 0.000 1.062 46 R CB -0.135 30.228 30.300 0.106 0.000 1.545 46 R HN 0.848 nan 8.270 nan 0.000 0.543 47 A N 2.793 125.702 122.820 0.149 0.000 2.564 47 A HA 0.784 5.105 4.320 0.002 0.000 0.291 47 A C -1.364 176.283 177.584 0.105 0.000 1.102 47 A CA -0.776 51.364 52.037 0.171 0.000 0.660 47 A CB 1.146 20.321 19.000 0.292 0.000 1.283 47 A HN 0.506 nan 8.150 nan 0.000 0.430 48 I N -3.210 117.442 120.570 0.135 0.000 3.174 48 I HA 0.770 4.941 4.170 0.002 0.000 0.313 48 I C -1.118 175.073 176.117 0.123 0.000 1.155 48 I CA -0.947 60.412 61.300 0.099 0.000 0.977 48 I CB 2.161 40.230 38.000 0.115 0.000 1.248 48 I HN 0.557 nan 8.210 nan 0.000 0.453 49 Q N 1.633 121.482 119.800 0.081 0.000 2.496 49 Q HA 0.757 5.098 4.340 0.002 0.000 0.286 49 Q C -0.777 175.316 176.000 0.155 0.000 1.103 49 Q CA -0.707 55.138 55.803 0.070 0.000 0.813 49 Q CB 3.274 32.009 28.738 -0.005 0.000 1.444 49 Q HN 0.753 nan 8.270 nan 0.000 0.443 50 V N -2.656 117.415 119.914 0.260 0.000 3.105 50 V HA 0.936 5.057 4.120 0.002 0.000 0.311 50 V C -0.850 175.499 176.094 0.426 0.000 1.287 50 V CA -0.774 61.701 62.300 0.292 0.000 1.066 50 V CB 1.873 33.854 31.823 0.264 0.000 1.105 50 V HN 0.931 nan 8.190 nan 0.000 0.462 51 T N -1.513 113.251 114.554 0.349 0.000 2.952 51 T HA 0.792 5.143 4.350 0.002 0.000 0.305 51 T C -0.682 174.170 174.700 0.253 0.000 1.064 51 T CA -0.483 61.865 62.100 0.414 0.000 1.008 51 T CB 1.515 70.577 68.868 0.322 0.000 1.078 51 T HN 1.128 nan 8.240 nan 0.000 0.459 52 T N 1.248 115.984 114.554 0.303 0.000 3.295 52 T HA 0.777 5.128 4.350 0.002 0.000 0.331 52 T C -0.111 174.713 174.700 0.207 0.000 1.142 52 T CA 0.013 62.157 62.100 0.073 0.000 1.078 52 T CB 1.163 69.848 68.868 -0.304 0.000 1.150 52 T HN 1.722 nan 8.240 nan 0.000 0.465 53 G N 1.247 110.117 108.800 0.117 0.000 2.484 53 G HA2 0.534 4.495 3.960 0.002 0.000 0.685 53 G HA3 0.534 4.495 3.960 0.002 0.000 0.685 53 G C -1.108 173.849 174.900 0.094 0.000 1.294 53 G CA -0.162 45.009 45.100 0.119 0.000 0.879 53 G HN 1.224 nan 8.290 nan 0.000 0.646 54 A N 0.735 123.597 122.820 0.071 0.000 2.569 54 A HA 0.997 5.318 4.320 0.002 0.000 0.290 54 A C -0.574 177.044 177.584 0.055 0.000 1.136 54 A CA -0.640 51.427 52.037 0.049 0.000 0.710 54 A CB 2.054 21.066 19.000 0.018 0.000 1.303 54 A HN 0.838 nan 8.150 nan 0.000 0.413 55 K N 0.063 120.491 120.400 0.047 0.000 2.372 55 K HA 0.391 4.712 4.320 0.002 0.000 0.251 55 K C -0.056 176.562 176.600 0.031 0.000 1.055 55 K CA -0.706 55.610 56.287 0.048 0.000 0.879 55 K CB 1.215 33.756 32.500 0.068 0.000 1.384 55 K HN 0.699 nan 8.250 nan 0.000 0.465 56 K N 0.099 120.516 120.400 0.029 0.000 2.404 56 K HA 0.142 4.463 4.320 0.002 0.000 0.194 56 K C 0.180 176.795 176.600 0.026 0.000 1.023 56 K CA 0.828 57.128 56.287 0.021 0.000 1.094 56 K CB -0.176 32.335 32.500 0.018 0.000 0.841 56 K HN 0.650 nan 8.250 nan 0.000 0.523 57 A N 1.449 124.292 122.820 0.039 0.000 2.846 57 A HA -0.195 4.126 4.320 0.002 0.000 0.287 57 A C 0.461 178.073 177.584 0.046 0.000 1.469 57 A CA 0.974 53.042 52.037 0.053 0.000 0.757 57 A CB -2.734 16.296 19.000 0.049 0.000 1.033 57 A HN 0.514 nan 8.150 nan 0.000 0.516 58 N N -0.288 118.436 118.700 0.039 0.000 2.268 58 N HA 0.150 4.891 4.740 0.002 0.000 0.204 58 N C 0.874 176.406 175.510 0.036 0.000 1.124 58 N CA 0.202 53.272 53.050 0.033 0.000 0.838 58 N CB 0.063 38.566 38.487 0.026 0.000 0.994 58 N HN 0.524 nan 8.380 nan 0.000 0.489 59 R N -0.454 120.074 120.500 0.047 0.000 2.493 59 R HA 0.240 4.581 4.340 0.002 0.000 0.404 59 R C -1.184 175.154 176.300 0.064 0.000 0.834 59 R CA -0.018 56.110 56.100 0.047 0.000 1.056 59 R CB 0.358 30.685 30.300 0.045 0.000 1.620 59 R HN -0.117 nan 8.270 nan 0.000 0.570 60 V N 1.318 121.279 119.914 0.079 0.000 2.680 60 V HA 0.527 4.648 4.120 0.002 0.000 0.309 60 V C 0.464 176.598 176.094 0.067 0.000 1.052 60 V CA -0.650 61.711 62.300 0.101 0.000 0.908 60 V CB 2.243 34.188 31.823 0.203 0.000 1.001 60 V HN 0.293 nan 8.190 nan 0.000 0.431 61 T N 0.536 115.110 114.554 0.033 0.000 2.949 61 T HA 0.475 4.826 4.350 0.002 0.000 0.287 61 T C 0.699 175.406 174.700 0.012 0.000 1.034 61 T CA -0.673 61.438 62.100 0.017 0.000 1.018 61 T CB 2.040 70.908 68.868 -0.001 0.000 1.135 61 T HN 0.436 nan 8.240 nan 0.000 0.532 62 K N 0.625 121.030 120.400 0.009 0.000 2.097 62 K HA 0.102 4.423 4.320 0.002 0.000 0.205 62 K C -1.020 175.570 176.600 -0.015 0.000 1.050 62 K CA 0.918 57.208 56.287 0.005 0.000 0.938 62 K CB -1.374 31.128 32.500 0.002 0.000 0.718 62 K HN 0.393 nan 8.250 nan 0.000 0.442 63 P HA 0.008 nan 4.420 nan 0.000 0.235 63 P C 0.234 177.515 177.300 -0.031 0.000 1.177 63 P CA 0.795 63.872 63.100 -0.038 0.000 0.785 63 P CB 0.346 32.031 31.700 -0.026 0.000 0.885 64 E N -0.713 119.474 120.200 -0.022 0.000 2.371 64 E HA 0.096 4.447 4.350 0.002 0.000 0.194 64 E C 1.481 177.986 176.600 -0.157 0.000 1.012 64 E CA 0.478 56.848 56.400 -0.050 0.000 0.860 64 E CB -0.404 29.209 29.700 -0.144 0.000 0.811 64 E HN 0.156 nan 8.360 nan 0.000 0.502 65 A N 0.504 123.288 122.820 -0.059 0.000 2.348 65 A HA 0.319 4.640 4.320 0.002 0.000 0.224 65 A C 1.998 179.629 177.584 0.078 0.000 1.227 65 A CA 0.554 52.615 52.037 0.039 0.000 0.885 65 A CB -0.009 19.059 19.000 0.114 0.000 0.933 65 A HN 0.221 nan 8.150 nan 0.000 0.506 66 G N -1.634 107.161 108.800 -0.009 0.000 2.623 66 G HA2 -0.043 3.918 3.960 0.002 0.000 0.214 66 G HA3 -0.043 3.918 3.960 0.002 0.000 0.214 66 G C 1.199 176.092 174.900 -0.012 0.000 1.138 66 G CA 0.466 45.544 45.100 -0.035 0.000 0.794 66 G HN 0.669 nan 8.290 nan 0.000 0.535 67 H N -0.693 118.347 119.070 -0.050 0.000 2.535 67 H HA 0.168 4.725 4.556 0.002 0.000 0.273 67 H C 0.849 176.256 175.328 0.132 0.000 0.983 67 H CA 0.205 56.234 56.048 -0.031 0.000 1.238 67 H CB 0.223 29.893 29.762 -0.153 0.000 1.412 67 H HN 0.417 nan 8.280 nan 0.000 0.562 68 F N 0.322 120.352 119.950 0.134 0.000 2.668 68 F HA 0.351 4.879 4.527 0.002 0.000 0.297 68 F C 1.124 176.957 175.800 0.056 0.000 1.124 68 F CA -0.354 57.692 58.000 0.077 0.000 1.353 68 F CB 0.721 39.758 39.000 0.062 0.000 0.992 68 F HN 0.052 nan 8.300 nan 0.000 0.524 69 A N 0.863 123.821 122.820 0.230 0.000 2.569 69 A HA 0.205 4.526 4.320 0.002 0.000 0.284 69 A C 0.921 178.563 177.584 0.097 0.000 0.948 69 A CA -0.349 51.767 52.037 0.131 0.000 1.007 69 A CB -0.054 19.001 19.000 0.092 0.000 1.232 69 A HN 0.425 nan 8.150 nan 0.000 0.530 70 K N -1.918 118.553 120.400 0.119 0.000 2.614 70 K HA 0.630 4.951 4.320 0.002 0.000 0.192 70 K C -0.063 176.603 176.600 0.109 0.000 1.398 70 K CA 0.557 56.900 56.287 0.092 0.000 1.074 70 K CB 0.316 32.859 32.500 0.073 0.000 1.182 70 K HN 0.806 nan 8.250 nan 0.000 0.604 71 A N 0.487 123.388 122.820 0.136 0.000 2.601 71 A HA 0.675 4.996 4.320 0.002 0.000 0.291 71 A C -0.489 177.163 177.584 0.114 0.000 1.075 71 A CA -0.350 51.763 52.037 0.126 0.000 0.671 71 A CB 0.715 19.793 19.000 0.130 0.000 1.277 71 A HN 0.221 nan 8.150 nan 0.000 0.417 72 G N -0.415 108.430 108.800 0.076 0.000 2.484 72 G HA2 0.552 4.513 3.960 0.002 0.000 0.235 72 G HA3 0.552 4.513 3.960 0.002 0.000 0.235 72 G C 0.488 175.394 174.900 0.009 0.000 1.282 72 G CA 0.540 45.653 45.100 0.021 0.000 0.857 72 G HN 1.987 nan 8.290 nan 0.000 0.571 73 V N -0.122 119.712 119.914 -0.134 0.000 3.815 73 V HA 0.795 4.916 4.120 0.002 0.000 0.284 73 V C 0.682 176.671 176.094 -0.175 0.000 1.266 73 V CA 0.091 62.165 62.300 -0.377 0.000 0.923 73 V CB 1.530 32.721 31.823 -1.054 0.000 1.267 73 V HN 0.796 nan 8.190 nan 0.000 0.461 74 E N -1.391 118.681 120.200 -0.215 0.000 2.566 74 E HA 0.386 4.737 4.350 0.002 0.000 0.193 74 E C 0.552 177.105 176.600 -0.078 0.000 0.945 74 E CA 0.591 56.934 56.400 -0.095 0.000 1.449 74 E CB 1.008 30.726 29.700 0.030 0.000 1.654 74 E HN 1.944 nan 8.360 nan 0.000 0.844 75 A N 0.468 123.253 122.820 -0.058 0.000 2.914 75 A HA -0.114 4.207 4.320 0.002 0.000 0.280 75 A C 0.706 178.435 177.584 0.240 0.000 1.447 75 A CA 0.940 53.091 52.037 0.191 0.000 0.759 75 A CB -2.337 16.697 19.000 0.056 0.000 1.034 75 A HN 0.407 nan 8.150 nan 0.000 0.529 76 G N -1.317 107.667 108.800 0.307 0.000 2.570 76 G HA2 0.447 4.408 3.960 0.002 0.000 0.276 76 G HA3 0.447 4.408 3.960 0.002 0.000 0.276 76 G C 0.655 175.665 174.900 0.184 0.000 1.346 76 G CA 0.333 45.590 45.100 0.261 0.000 1.034 76 G HN 0.895 nan 8.290 nan 0.000 0.512 77 R N -2.332 118.234 120.500 0.110 0.000 2.646 77 R HA 0.242 4.583 4.340 0.002 0.000 0.226 77 R C 0.906 177.133 176.300 -0.121 0.000 0.928 77 R CA 0.538 56.640 56.100 0.003 0.000 1.010 77 R CB 0.523 30.832 30.300 0.016 0.000 1.516 77 R HN 0.655 nan 8.270 nan 0.000 0.621 78 G N 0.632 109.287 108.800 -0.242 0.000 2.454 78 G HA2 0.586 4.547 3.960 0.002 0.000 0.329 78 G HA3 0.586 4.547 3.960 0.002 0.000 0.329 78 G C -1.362 173.029 174.900 -0.848 0.000 1.177 78 G CA -0.553 44.221 45.100 -0.543 0.000 0.951 78 G HN -0.041 nan 8.290 nan 0.000 0.485 79 L N -0.443 120.293 121.223 -0.812 0.000 2.304 79 L HA 0.656 4.997 4.340 0.002 0.000 0.268 79 L C -0.680 175.614 176.870 -0.960 0.000 1.010 79 L CA -0.745 53.677 54.840 -0.697 0.000 0.813 79 L CB 1.894 43.789 42.059 -0.273 0.000 1.315 79 L HN 0.466 nan 8.230 nan 0.000 0.445 80 W N 1.383 122.486 121.300 -0.328 0.000 2.647 80 W HA 0.365 5.026 4.660 0.002 0.000 0.328 80 W C -0.226 175.859 176.519 -0.724 0.000 1.018 80 W CA -0.493 56.490 57.345 -0.602 0.000 1.245 80 W CB 1.735 30.538 29.460 -1.096 0.000 1.356 80 W HN 0.562 nan 8.180 nan 0.000 0.443 81 E N 1.999 122.020 120.200 -0.299 0.000 2.392 81 E HA 0.225 4.576 4.350 0.002 0.000 0.264 81 E C -1.460 175.004 176.600 -0.227 0.000 1.024 81 E CA 0.271 56.591 56.400 -0.133 0.000 0.903 81 E CB 0.643 30.357 29.700 0.023 0.000 0.963 81 E HN 0.133 nan 8.360 nan 0.000 0.432 82 F N 3.522 123.570 119.950 0.164 0.000 2.612 82 F HA 0.347 4.875 4.527 0.002 0.000 0.332 82 F C 0.236 176.103 175.800 0.112 0.000 1.167 82 F CA -0.926 57.153 58.000 0.131 0.000 0.970 82 F CB 1.166 40.230 39.000 0.108 0.000 1.234 82 F HN 0.295 nan 8.300 nan 0.000 0.453 83 R N 2.268 122.944 120.500 0.293 0.000 2.649 83 R HA 0.764 5.105 4.340 0.002 0.000 0.270 83 R C -0.695 175.703 176.300 0.164 0.000 1.105 83 R CA -0.649 55.569 56.100 0.197 0.000 1.193 83 R CB 0.834 31.221 30.300 0.145 0.000 1.120 83 R HN 0.599 nan 8.270 nan 0.000 0.561 84 L N -1.821 119.477 121.223 0.124 0.000 2.510 84 L HA 0.556 4.897 4.340 0.002 0.000 0.252 84 L C 0.131 177.048 176.870 0.079 0.000 1.091 84 L CA -0.252 54.643 54.840 0.092 0.000 0.888 84 L CB 1.925 44.031 42.059 0.079 0.000 1.507 84 L HN 0.725 nan 8.230 nan 0.000 0.407 85 A N -0.509 122.348 122.820 0.061 0.000 2.692 85 A HA 0.342 4.663 4.320 0.002 0.000 0.175 85 A C -0.294 177.315 177.584 0.042 0.000 1.537 85 A CA 0.089 52.157 52.037 0.052 0.000 1.134 85 A CB 0.490 19.518 19.000 0.048 0.000 1.419 85 A HN 0.509 nan 8.150 nan 0.000 0.514 86 E N 0.192 120.416 120.200 0.040 0.000 2.304 86 E HA 0.476 4.827 4.350 0.002 0.000 0.277 86 E C 0.155 176.776 176.600 0.034 0.000 0.898 86 E CA 0.394 56.814 56.400 0.033 0.000 0.764 86 E CB 1.504 31.220 29.700 0.025 0.000 1.216 86 E HN 1.575 nan 8.360 nan 0.000 0.419 87 G N 3.485 112.306 108.800 0.035 0.000 2.894 87 G HA2 -0.195 3.766 3.960 0.002 0.000 0.247 87 G HA3 -0.195 3.766 3.960 0.002 0.000 0.247 87 G C -0.340 174.589 174.900 0.049 0.000 1.442 87 G CA 0.301 45.424 45.100 0.039 0.000 0.897 87 G HN 0.582 nan 8.290 nan 0.000 0.550 88 E N -0.632 119.602 120.200 0.057 0.000 2.350 88 E HA 0.708 5.059 4.350 0.002 0.000 0.243 88 E C -0.634 176.008 176.600 0.070 0.000 0.959 88 E CA -0.704 55.735 56.400 0.064 0.000 0.883 88 E CB 1.302 31.041 29.700 0.065 0.000 1.820 88 E HN 0.524 nan 8.360 nan 0.000 0.441 89 E N 0.626 120.867 120.200 0.068 0.000 2.321 89 E HA 0.265 4.616 4.350 0.002 0.000 0.278 89 E C -0.885 175.739 176.600 0.039 0.000 0.902 89 E CA -0.558 55.887 56.400 0.075 0.000 0.758 89 E CB 1.389 31.085 29.700 -0.006 0.000 1.213 89 E HN 0.354 nan 8.360 nan 0.000 0.426 90 F N 0.462 120.425 119.950 0.021 0.000 2.589 90 F HA 0.115 4.643 4.527 0.002 0.000 0.352 90 F C 1.636 177.455 175.800 0.031 0.000 1.168 90 F CA -0.023 57.990 58.000 0.022 0.000 1.353 90 F CB -0.166 38.843 39.000 0.015 0.000 1.116 90 F HN 0.375 nan 8.300 nan 0.000 0.608 91 T N 1.442 116.053 114.554 0.096 0.000 2.788 91 T HA -0.058 4.293 4.350 0.002 0.000 0.268 91 T C 0.735 175.418 174.700 -0.028 0.000 1.044 91 T CA 0.943 63.056 62.100 0.022 0.000 1.139 91 T CB -0.265 68.649 68.868 0.077 0.000 0.867 91 T HN 0.401 nan 8.240 nan 0.000 0.454 92 V N 1.626 121.589 119.914 0.082 0.000 2.811 92 V HA 0.473 4.594 4.120 0.002 0.000 0.302 92 V C 1.453 177.351 176.094 -0.327 0.000 1.063 92 V CA -0.299 62.042 62.300 0.069 0.000 1.088 92 V CB 0.784 32.813 31.823 0.345 0.000 0.982 92 V HN 0.515 nan 8.190 nan 0.000 0.485 93 G N 2.418 111.117 108.800 -0.169 0.000 2.611 93 G HA2 0.467 4.428 3.960 0.002 0.000 0.273 93 G HA3 0.467 4.428 3.960 0.002 0.000 0.273 93 G C 0.303 175.059 174.900 -0.240 0.000 1.305 93 G CA 0.477 45.434 45.100 -0.238 0.000 1.010 93 G HN 0.837 nan 8.290 nan 0.000 0.509 94 Q N -2.599 117.107 119.800 -0.156 0.000 1.656 94 Q HA 0.033 4.374 4.340 0.002 0.000 0.159 94 Q C 0.146 176.122 176.000 -0.041 0.000 0.744 94 Q CA 0.494 56.268 55.803 -0.049 0.000 0.767 94 Q CB -0.799 27.913 28.738 -0.042 0.000 1.205 94 Q HN 0.854 nan 8.270 nan 0.000 0.368 95 S N 1.547 117.210 115.700 -0.062 0.000 3.572 95 S HA -0.164 4.307 4.470 0.002 0.000 0.394 95 S C 0.503 175.066 174.600 -0.060 0.000 0.923 95 S CA 0.699 58.867 58.200 -0.053 0.000 1.291 95 S CB -2.035 61.145 63.200 -0.034 0.000 0.914 95 S HN 0.511 nan 8.310 nan 0.000 0.545 96 I N 1.346 121.866 120.570 -0.084 0.000 2.872 96 I HA 0.025 4.196 4.170 0.002 0.000 0.291 96 I C 0.949 177.009 176.117 -0.094 0.000 1.216 96 I CA 0.542 61.783 61.300 -0.099 0.000 1.424 96 I CB 0.434 38.348 38.000 -0.143 0.000 1.351 96 I HN 0.311 nan 8.210 nan 0.000 0.592 97 S N 3.427 119.071 115.700 -0.093 0.000 2.501 97 S HA 0.188 4.659 4.470 0.002 0.000 0.301 97 S C 1.045 175.580 174.600 -0.109 0.000 1.096 97 S CA -0.908 57.242 58.200 -0.083 0.000 1.063 97 S CB 1.942 65.105 63.200 -0.062 0.000 1.042 97 S HN 0.572 nan 8.310 nan 0.000 0.494 98 V N 0.777 120.639 119.914 -0.087 0.000 2.909 98 V HA -0.186 3.935 4.120 0.002 0.000 0.265 98 V C 1.746 177.783 176.094 -0.096 0.000 1.128 98 V CA 1.572 63.826 62.300 -0.078 0.000 1.149 98 V CB -0.856 30.946 31.823 -0.035 0.000 0.725 98 V HN 0.737 nan 8.190 nan 0.000 0.511 99 E N 0.604 120.741 120.200 -0.104 0.000 2.219 99 E HA -0.218 4.133 4.350 0.002 0.000 0.198 99 E C 2.000 178.516 176.600 -0.140 0.000 0.998 99 E CA 1.502 57.845 56.400 -0.096 0.000 0.818 99 E CB -0.569 29.080 29.700 -0.085 0.000 0.741 99 E HN 0.644 nan 8.360 nan 0.000 0.477 100 L N 0.294 121.360 121.223 -0.261 0.000 2.010 100 L HA -0.210 4.131 4.340 0.002 0.000 0.219 100 L C 1.441 178.055 176.870 -0.427 0.000 1.077 100 L CA 1.826 56.392 54.840 -0.456 0.000 0.773 100 L CB -0.519 41.041 42.059 -0.832 0.000 0.892 100 L HN -0.012 nan 8.230 nan 0.000 0.436 101 F N -0.394 119.525 119.950 -0.051 0.000 2.819 101 F HA 0.423 4.951 4.527 0.002 0.000 0.294 101 F C 1.781 177.560 175.800 -0.035 0.000 1.166 101 F CA 0.097 58.070 58.000 -0.044 0.000 1.374 101 F CB -1.207 37.764 39.000 -0.048 0.000 0.956 101 F HN 0.134 nan 8.300 nan 0.000 0.509 102 A N -0.133 122.729 122.820 0.071 0.000 1.933 102 A HA -0.167 4.154 4.320 0.002 0.000 0.218 102 A C 2.159 179.774 177.584 0.052 0.000 1.175 102 A CA 1.959 54.022 52.037 0.044 0.000 0.628 102 A CB -0.372 18.630 19.000 0.003 0.000 0.814 102 A HN 0.306 nan 8.150 nan 0.000 0.444 103 D N -0.231 120.204 120.400 0.059 0.000 2.097 103 D HA -0.051 4.590 4.640 0.002 0.000 0.195 103 D C 0.382 176.729 176.300 0.078 0.000 0.989 103 D CA 1.256 55.291 54.000 0.058 0.000 0.827 103 D CB -0.265 40.569 40.800 0.057 0.000 0.966 103 D HN 0.222 nan 8.370 nan 0.000 0.456 104 V N 2.299 122.298 119.914 0.143 0.000 2.288 104 V HA 0.136 4.257 4.120 0.002 0.000 0.266 104 V C 0.383 176.512 176.094 0.057 0.000 1.048 104 V CA -0.309 62.053 62.300 0.103 0.000 0.842 104 V CB 0.989 32.897 31.823 0.142 0.000 1.064 104 V HN -0.048 nan 8.190 nan 0.000 0.472 105 K N 4.774 125.187 120.400 0.021 0.000 2.598 105 K HA 0.389 4.710 4.320 0.002 0.000 0.226 105 K C 0.407 176.991 176.600 -0.026 0.000 1.156 105 K CA -0.199 56.089 56.287 0.001 0.000 1.122 105 K CB 0.761 33.266 32.500 0.009 0.000 1.739 105 K HN 0.686 nan 8.250 nan 0.000 0.472 106 K N 0.418 120.781 120.400 -0.061 0.000 3.172 106 K HA -0.058 4.263 4.320 0.002 0.000 0.237 106 K C 0.349 176.872 176.600 -0.127 0.000 2.324 106 K CA 0.730 56.973 56.287 -0.073 0.000 1.521 106 K CB 0.140 32.607 32.500 -0.054 0.000 2.603 106 K HN 0.108 nan 8.250 nan 0.000 0.537 107 V N 0.017 119.810 119.914 -0.202 0.000 1.992 107 V HA -0.351 3.770 4.120 0.002 0.000 0.260 107 V C -0.218 175.741 176.094 -0.224 0.000 1.190 107 V CA 2.047 64.144 62.300 -0.340 0.000 2.809 107 V CB -1.342 30.137 31.823 -0.572 0.000 1.189 107 V HN 0.680 nan 8.190 nan 0.000 0.272 108 D N -1.872 118.389 120.400 -0.231 0.000 2.912 108 D HA 0.669 5.310 4.640 0.002 0.000 0.170 108 D C -0.317 175.920 176.300 -0.105 0.000 1.484 108 D CA 1.112 55.032 54.000 -0.133 0.000 1.542 108 D CB 0.737 41.478 40.800 -0.098 0.000 1.344 108 D HN 1.748 nan 8.370 nan 0.000 0.222 109 V N 0.701 120.561 119.914 -0.089 0.000 3.231 109 V HA -0.078 4.043 4.120 0.002 0.000 0.466 109 V C -0.955 175.134 176.094 -0.008 0.000 0.682 109 V CA -0.203 62.071 62.300 -0.043 0.000 2.006 109 V CB -0.696 31.101 31.823 -0.042 0.000 2.469 109 V HN 0.340 nan 8.190 nan 0.000 0.497 110 T N 4.893 119.464 114.554 0.028 0.000 2.795 110 T HA 0.786 5.137 4.350 0.002 0.000 0.282 110 T C 0.512 175.237 174.700 0.041 0.000 0.980 110 T CA 0.312 62.437 62.100 0.042 0.000 1.012 110 T CB 1.819 70.734 68.868 0.079 0.000 0.936 110 T HN 1.388 nan 8.240 nan 0.000 0.457 111 G N 0.415 109.231 108.800 0.027 0.000 3.222 111 G HA2 0.630 4.591 3.960 0.002 0.000 0.263 111 G HA3 0.630 4.591 3.960 0.002 0.000 0.263 111 G C 0.382 175.294 174.900 0.021 0.000 1.312 111 G CA -0.018 45.096 45.100 0.024 0.000 0.934 111 G HN 0.723 nan 8.290 nan 0.000 0.577 112 T N -4.642 109.920 114.554 0.014 0.000 3.123 112 T HA 0.436 4.787 4.350 0.002 0.000 0.266 112 T C 0.573 175.272 174.700 -0.002 0.000 0.873 112 T CA 1.329 63.434 62.100 0.009 0.000 0.854 112 T CB -0.211 68.665 68.868 0.015 0.000 1.254 112 T HN 2.170 nan 8.240 nan 0.000 0.570 113 S N 0.713 116.410 115.700 -0.005 0.000 3.661 113 S HA -0.103 4.368 4.470 0.002 0.000 0.772 113 S C -0.788 173.804 174.600 -0.015 0.000 1.194 113 S CA -0.266 57.925 58.200 -0.015 0.000 1.148 113 S CB -0.677 62.507 63.200 -0.028 0.000 0.564 113 S HN 0.726 nan 8.310 nan 0.000 0.482 114 K N 2.124 122.511 120.400 -0.021 0.000 2.395 114 K HA 0.237 4.558 4.320 0.002 0.000 0.283 114 K C 0.922 177.508 176.600 -0.023 0.000 1.068 114 K CA 0.594 56.869 56.287 -0.019 0.000 1.039 114 K CB -0.001 32.486 32.500 -0.023 0.000 0.924 114 K HN 0.636 nan 8.250 nan 0.000 0.468 115 G N 2.227 111.020 108.800 -0.011 0.000 2.483 115 G HA2 0.036 3.997 3.960 0.002 0.000 0.248 115 G HA3 0.036 3.997 3.960 0.002 0.000 0.248 115 G C 0.462 175.358 174.900 -0.007 0.000 1.248 115 G CA -0.069 45.027 45.100 -0.007 0.000 0.838 115 G HN 0.611 nan 8.290 nan 0.000 0.566 116 K N -0.159 120.237 120.400 -0.006 0.000 2.658 116 K HA 0.400 4.721 4.320 0.002 0.000 0.202 116 K C 1.067 177.690 176.600 0.037 0.000 1.563 116 K CA 1.070 57.361 56.287 0.006 0.000 1.129 116 K CB 0.548 33.034 32.500 -0.022 0.000 1.507 116 K HN 1.038 nan 8.250 nan 0.000 0.581 117 G N 0.313 109.137 108.800 0.041 0.000 2.152 117 G HA2 -0.163 3.798 3.960 0.002 0.000 0.058 117 G HA3 -0.163 3.798 3.960 0.002 0.000 0.058 117 G C 0.491 175.464 174.900 0.121 0.000 0.966 117 G CA -0.097 45.062 45.100 0.097 0.000 1.149 117 G HN 0.252 nan 8.290 nan 0.000 0.402 118 F N 1.435 121.410 119.950 0.042 0.000 2.134 118 F HA 0.412 4.940 4.527 0.002 0.000 0.299 118 F C 2.002 177.849 175.800 0.078 0.000 1.097 118 F CA 2.017 60.050 58.000 0.055 0.000 1.264 118 F CB -0.547 38.485 39.000 0.054 0.000 1.001 118 F HN 2.031 nan 8.300 nan 0.000 0.479 119 A N 0.588 123.040 122.820 -0.614 0.000 2.739 119 A HA 0.226 4.547 4.320 0.002 0.000 0.296 119 A C 0.947 178.364 177.584 -0.279 0.000 1.488 119 A CA 1.005 52.778 52.037 -0.441 0.000 0.746 119 A CB -2.361 16.554 19.000 -0.141 0.000 1.047 119 A HN 2.483 nan 8.150 nan 0.000 0.477 120 G N -2.430 106.098 108.800 -0.453 0.000 3.153 120 G HA2 0.328 4.289 3.960 0.002 0.000 0.686 120 G HA3 0.328 4.289 3.960 0.002 0.000 0.686 120 G C 0.553 175.731 174.900 0.463 0.000 0.995 120 G CA 0.630 45.753 45.100 0.039 0.000 0.783 120 G HN 2.491 nan 8.290 nan 0.000 0.551 121 T N -1.462 113.449 114.554 0.595 0.000 3.051 121 T HA 0.376 4.727 4.350 0.002 0.000 0.254 121 T C 1.766 176.807 174.700 0.567 0.000 0.916 121 T CA 1.356 63.795 62.100 0.565 0.000 0.894 121 T CB 0.476 69.592 68.868 0.413 0.000 1.251 121 T HN 1.739 nan 8.240 nan 0.000 0.517 122 V N 1.632 121.840 119.914 0.491 0.000 3.570 122 V HA 0.378 4.499 4.120 0.002 0.000 0.257 122 V C 1.665 177.911 176.094 0.252 0.000 1.272 122 V CA 0.991 63.563 62.300 0.455 0.000 1.079 122 V CB 0.296 32.324 31.823 0.342 0.000 0.829 122 V HN 0.593 nan 8.190 nan 0.000 0.454 123 K N -0.291 120.201 120.400 0.153 0.000 2.391 123 K HA 0.210 4.531 4.320 0.002 0.000 0.197 123 K C 1.794 178.230 176.600 -0.274 0.000 1.087 123 K CA -0.124 56.136 56.287 -0.045 0.000 1.012 123 K CB 0.069 32.581 32.500 0.019 0.000 0.925 123 K HN 0.199 nan 8.250 nan 0.000 0.547 124 R N 0.002 120.235 120.500 -0.446 0.000 2.391 124 R HA 0.137 4.478 4.340 0.002 0.000 0.249 124 R C -0.410 174.636 176.300 -2.090 0.000 0.957 124 R CA 0.322 55.841 56.100 -0.969 0.000 1.093 124 R CB -0.155 29.760 30.300 -0.641 0.000 1.156 124 R HN 0.408 nan 8.270 nan 0.000 0.526 125 W N -1.635 119.464 121.300 -0.335 0.000 1.952 125 W HA 0.289 4.949 4.660 0.001 0.000 0.236 125 W C -0.500 175.244 176.519 -1.291 0.000 0.880 125 W CA -0.480 56.477 57.345 -0.648 0.000 1.095 125 W CB 0.194 29.365 29.460 -0.482 0.000 0.933 125 W HN 0.015 nan 8.180 nan 0.000 0.553 126 N N 0.403 118.631 118.700 -0.786 0.000 2.753 126 N HA -0.201 4.540 4.740 0.002 0.000 0.252 126 N C -1.055 174.212 175.510 -0.404 0.000 1.071 126 N CA 0.672 53.416 53.050 -0.509 0.000 0.690 126 N CB -1.963 36.282 38.487 -0.404 0.000 0.906 126 N HN 0.095 nan 8.380 nan 0.000 0.552 127 F N -0.541 119.452 119.950 0.071 0.000 2.561 127 F HA 0.551 5.079 4.527 0.002 0.000 0.321 127 F C 0.967 176.803 175.800 0.061 0.000 1.065 127 F CA -1.214 56.832 58.000 0.075 0.000 0.934 127 F CB 1.510 40.573 39.000 0.105 0.000 1.215 127 F HN -0.120 nan 8.300 nan 0.000 0.471 128 R N 1.010 121.663 120.500 0.255 0.000 2.312 128 R HA 0.322 4.663 4.340 0.002 0.000 0.311 128 R C -0.880 175.497 176.300 0.128 0.000 1.004 128 R CA -0.376 55.812 56.100 0.146 0.000 0.902 128 R CB 1.665 32.028 30.300 0.104 0.000 1.073 128 R HN 0.728 nan 8.270 nan 0.000 0.457 129 T N 4.207 118.825 114.554 0.107 0.000 2.908 129 T HA 0.026 4.377 4.350 0.002 0.000 0.301 129 T C 0.223 174.979 174.700 0.093 0.000 1.019 129 T CA 0.173 62.336 62.100 0.105 0.000 1.152 129 T CB 0.492 69.415 68.868 0.091 0.000 0.966 129 T HN 0.380 nan 8.240 nan 0.000 0.540 130 Q N 2.494 122.353 119.800 0.099 0.000 2.282 130 Q HA 0.353 4.694 4.340 0.002 0.000 0.260 130 Q C -0.405 175.674 176.000 0.131 0.000 0.964 130 Q CA -0.896 54.961 55.803 0.090 0.000 0.880 130 Q CB 1.642 30.416 28.738 0.060 0.000 1.286 130 Q HN 0.603 nan 8.270 nan 0.000 0.445 131 D N 0.236 120.717 120.400 0.135 0.000 2.540 131 D HA 0.538 5.179 4.640 0.002 0.000 0.229 131 D C 0.159 176.599 176.300 0.233 0.000 1.258 131 D CA -0.279 53.813 54.000 0.154 0.000 1.158 131 D CB 0.419 41.281 40.800 0.103 0.000 1.178 131 D HN 0.549 nan 8.370 nan 0.000 0.541 132 A N -1.106 121.812 122.820 0.164 0.000 2.654 132 A HA 0.288 4.609 4.320 0.002 0.000 0.203 132 A C 0.260 177.907 177.584 0.104 0.000 1.306 132 A CA 0.193 52.340 52.037 0.182 0.000 1.041 132 A CB 0.444 19.535 19.000 0.152 0.000 1.217 132 A HN 0.253 nan 8.150 nan 0.000 0.510 133 T N -1.823 112.783 114.554 0.086 0.000 2.894 133 T HA 0.602 4.953 4.350 0.002 0.000 0.309 133 T C 0.124 174.882 174.700 0.097 0.000 1.208 133 T CA 0.327 62.453 62.100 0.044 0.000 1.016 133 T CB 0.762 69.611 68.868 -0.032 0.000 1.192 133 T HN 0.446 nan 8.240 nan 0.000 0.491 134 H N 1.175 120.259 119.070 0.022 0.000 4.438 134 H HA -0.145 4.411 4.556 0.001 0.000 0.108 134 H C 0.778 176.118 175.328 0.019 0.000 0.618 134 H CA 1.121 57.180 56.048 0.019 0.000 1.129 134 H CB -1.276 28.496 29.762 0.018 0.000 0.475 134 H HN 1.108 nan 8.280 nan 0.000 0.721 135 G N 0.869 109.741 108.800 0.121 0.000 4.398 135 G HA2 -0.057 3.904 3.960 0.002 0.000 0.224 135 G HA3 -0.057 3.904 3.960 0.002 0.000 0.224 135 G C -0.720 174.217 174.900 0.061 0.000 0.991 135 G CA 0.132 45.277 45.100 0.075 0.000 1.262 135 G HN 0.402 nan 8.290 nan 0.000 0.704 136 N N 0.949 119.691 118.700 0.070 0.000 2.417 136 N HA 0.551 5.292 4.740 0.002 0.000 0.300 136 N C -0.142 175.403 175.510 0.060 0.000 1.102 136 N CA 0.141 53.226 53.050 0.059 0.000 0.886 136 N CB 1.922 40.454 38.487 0.076 0.000 1.203 136 N HN 0.182 nan 8.380 nan 0.000 0.496 137 S N 2.610 118.325 115.700 0.025 0.000 2.474 137 S HA 0.388 4.859 4.470 0.002 0.000 0.320 137 S C 0.423 175.003 174.600 -0.034 0.000 1.067 137 S CA -0.562 57.650 58.200 0.020 0.000 1.127 137 S CB 0.419 63.622 63.200 0.006 0.000 0.971 137 S HN 0.567 nan 8.310 nan 0.000 0.472 138 L N 0.026 121.258 121.223 0.014 0.000 4.291 138 L HA -0.141 4.200 4.340 0.002 0.000 0.413 138 L C 0.520 176.971 176.870 -0.699 0.000 1.162 138 L CA 1.372 56.162 54.840 -0.083 0.000 0.961 138 L CB -2.660 39.414 42.059 0.026 0.000 2.095 138 L HN 0.901 nan 8.230 nan 0.000 0.838 139 S N -0.909 114.230 115.700 -0.935 0.000 2.707 139 S HA 0.730 5.201 4.470 0.002 0.000 0.312 139 S C 0.581 174.788 174.600 -0.655 0.000 1.116 139 S CA -0.424 57.395 58.200 -0.634 0.000 1.078 139 S CB 0.793 63.849 63.200 -0.240 0.000 0.997 139 S HN 0.348 nan 8.310 nan 0.000 0.477 140 H N 4.584 123.672 119.070 0.030 0.000 1.837 140 H HA 0.311 4.868 4.556 0.001 0.000 0.168 140 H C 0.337 175.698 175.328 0.055 0.000 0.966 140 H CA -0.235 55.836 56.048 0.040 0.000 1.037 140 H CB -0.016 29.767 29.762 0.035 0.000 1.008 140 H HN 0.498 nan 8.280 nan 0.000 0.340 141 R N 2.028 122.642 120.500 0.190 0.000 3.732 141 R HA 0.338 4.679 4.340 0.002 0.000 0.258 141 R C -0.639 175.726 176.300 0.108 0.000 1.661 141 R CA -0.042 56.147 56.100 0.149 0.000 1.424 141 R CB 0.297 30.682 30.300 0.142 0.000 1.308 141 R HN -0.072 nan 8.270 nan 0.000 0.634 142 V N 2.588 122.545 119.914 0.070 0.000 2.357 142 V HA 0.247 4.368 4.120 0.002 0.000 0.281 142 V C -2.225 173.890 176.094 0.034 0.000 1.015 142 V CA -1.526 60.789 62.300 0.025 0.000 0.827 142 V CB 2.028 33.825 31.823 -0.042 0.000 1.018 142 V HN 0.186 nan 8.190 nan 0.000 0.432 143 P HA 0.273 nan 4.420 nan 0.000 0.207 143 P C 0.587 177.848 177.300 -0.064 0.000 1.873 143 P CA -0.066 63.045 63.100 0.017 0.000 1.100 143 P CB 1.024 32.760 31.700 0.059 0.000 1.831 144 G N 1.325 110.101 108.800 -0.040 0.000 2.568 144 G HA2 0.191 4.152 3.960 0.002 0.000 0.231 144 G HA3 0.191 4.152 3.960 0.002 0.000 0.231 144 G C -0.009 174.853 174.900 -0.062 0.000 1.261 144 G CA 0.493 45.563 45.100 -0.050 0.000 0.855 144 G HN 0.616 nan 8.290 nan 0.000 0.576 145 S N -0.690 114.974 115.700 -0.060 0.000 3.223 145 S HA -0.188 4.283 4.470 0.002 0.000 0.856 145 S C 0.709 175.252 174.600 -0.096 0.000 1.079 145 S CA 0.739 58.902 58.200 -0.063 0.000 1.166 145 S CB -0.909 62.263 63.200 -0.047 0.000 0.818 145 S HN 1.587 nan 8.310 nan 0.000 0.256 146 I N 2.099 122.626 120.570 -0.072 0.000 4.222 146 I HA 0.647 4.818 4.170 0.002 0.000 0.256 146 I C 1.481 177.584 176.117 -0.023 0.000 0.969 146 I CA -0.125 61.134 61.300 -0.070 0.000 2.156 146 I CB -0.484 37.485 38.000 -0.052 0.000 1.559 146 I HN 0.734 nan 8.210 nan 0.000 0.467 147 G N -0.030 108.763 108.800 -0.011 0.000 2.582 147 G HA2 0.522 4.483 3.960 0.002 0.000 0.232 147 G HA3 0.522 4.483 3.960 0.002 0.000 0.232 147 G C -0.464 174.431 174.900 -0.009 0.000 1.458 147 G CA 0.066 45.166 45.100 0.000 0.000 1.062 147 G HN 0.418 nan 8.290 nan 0.000 0.566 148 Q N -1.801 117.986 119.800 -0.023 0.000 3.138 148 Q HA 0.399 4.740 4.340 0.002 0.000 0.205 148 Q C 0.357 176.339 176.000 -0.030 0.000 1.131 148 Q CA -0.600 55.192 55.803 -0.019 0.000 0.558 148 Q CB 0.287 29.015 28.738 -0.015 0.000 4.484 148 Q HN 0.515 nan 8.270 nan 0.000 0.324 149 N N -0.934 117.748 118.700 -0.030 0.000 2.786 149 N HA 0.061 4.802 4.740 0.002 0.000 0.315 149 N C 0.376 175.862 175.510 -0.040 0.000 1.359 149 N CA -0.135 52.897 53.050 -0.031 0.000 0.846 149 N CB 0.229 38.702 38.487 -0.023 0.000 1.117 149 N HN 0.407 nan 8.380 nan 0.000 0.541 150 Q N -0.411 119.368 119.800 -0.035 0.000 2.167 150 Q HA -0.099 4.242 4.340 0.002 0.000 0.202 150 Q C 1.034 177.009 176.000 -0.042 0.000 0.970 150 Q CA 1.596 57.377 55.803 -0.038 0.000 0.855 150 Q CB -0.346 28.375 28.738 -0.030 0.000 0.911 150 Q HN 0.645 nan 8.270 nan 0.000 0.438 151 T N 1.794 116.326 114.554 -0.037 0.000 2.720 151 T HA -0.089 4.262 4.350 0.002 0.000 0.268 151 T C -0.917 173.752 174.700 -0.052 0.000 1.037 151 T CA 1.445 63.523 62.100 -0.037 0.000 1.144 151 T CB -0.895 67.957 68.868 -0.027 0.000 0.864 151 T HN 0.473 nan 8.240 nan 0.000 0.444 152 P HA 0.169 nan 4.420 nan 0.000 0.213 152 P C 1.430 178.662 177.300 -0.112 0.000 1.169 152 P CA 1.459 64.495 63.100 -0.106 0.000 0.885 152 P CB -0.463 31.158 31.700 -0.132 0.000 0.779 153 G N 0.397 109.139 108.800 -0.096 0.000 2.179 153 G HA2 -0.233 3.728 3.960 0.002 0.000 0.260 153 G HA3 -0.233 3.728 3.960 0.002 0.000 0.260 153 G C 0.150 174.993 174.900 -0.094 0.000 0.977 153 G CA 0.820 45.871 45.100 -0.080 0.000 0.641 153 G HN 0.727 nan 8.290 nan 0.000 0.533 154 K N -1.784 118.534 120.400 -0.137 0.000 2.428 154 K HA 0.835 5.156 4.320 0.002 0.000 0.279 154 K C -0.975 175.511 176.600 -0.190 0.000 1.041 154 K CA -0.781 55.418 56.287 -0.147 0.000 0.887 154 K CB 1.935 34.343 32.500 -0.154 0.000 1.535 154 K HN 0.531 nan 8.250 nan 0.000 0.417 155 V N -0.049 119.773 119.914 -0.153 0.000 3.007 155 V HA 0.615 4.736 4.120 0.002 0.000 0.311 155 V C -1.460 174.636 176.094 0.004 0.000 1.120 155 V CA -0.862 61.395 62.300 -0.071 0.000 0.980 155 V CB 1.616 33.424 31.823 -0.025 0.000 1.033 155 V HN 0.676 nan 8.190 nan 0.000 0.429 156 F N 1.874 121.813 119.950 -0.019 0.000 2.563 156 F HA 0.649 5.177 4.527 0.001 0.000 0.316 156 F C 0.168 175.962 175.800 -0.010 0.000 1.076 156 F CA -1.358 56.636 58.000 -0.010 0.000 0.921 156 F CB 2.407 41.405 39.000 -0.004 0.000 1.209 156 F HN 0.429 nan 8.300 nan 0.000 0.462 157 K N 1.296 121.892 120.400 0.327 0.000 2.118 157 K HA 0.584 4.905 4.320 0.002 0.000 0.267 157 K C 0.632 177.183 176.600 -0.081 0.000 0.991 157 K CA -0.147 56.200 56.287 0.100 0.000 0.916 157 K CB 1.147 33.697 32.500 0.085 0.000 1.041 157 K HN 0.832 nan 8.250 nan 0.000 0.455 158 G N 1.346 110.072 108.800 -0.124 0.000 2.159 158 G HA2 -0.212 3.749 3.960 0.002 0.000 0.256 158 G HA3 -0.212 3.749 3.960 0.002 0.000 0.256 158 G C -0.295 174.442 174.900 -0.272 0.000 0.977 158 G CA 0.066 45.034 45.100 -0.220 0.000 0.652 158 G HN 0.410 nan 8.290 nan 0.000 0.531 159 K N 0.341 120.638 120.400 -0.171 0.000 2.502 159 K HA 0.628 4.949 4.320 0.002 0.000 0.254 159 K C -0.265 176.344 176.600 0.016 0.000 0.947 159 K CA -0.531 55.744 56.287 -0.019 0.000 0.834 159 K CB 2.075 34.596 32.500 0.035 0.000 1.112 159 K HN 0.170 nan 8.250 nan 0.000 0.427 160 K N 2.201 122.627 120.400 0.045 0.000 2.495 160 K HA 0.547 4.868 4.320 0.002 0.000 0.268 160 K C 0.612 176.926 176.600 -0.476 0.000 1.008 160 K CA -0.680 55.472 56.287 -0.226 0.000 0.882 160 K CB 1.875 34.222 32.500 -0.255 0.000 1.443 160 K HN 0.658 nan 8.250 nan 0.000 0.447 161 M N -2.191 116.623 119.600 -1.309 0.000 2.749 161 M HA 0.392 4.873 4.480 0.002 0.000 0.479 161 M C -0.648 174.786 176.300 -1.444 0.000 1.231 161 M CA -0.313 54.257 55.300 -1.216 0.000 0.974 161 M CB 1.198 33.600 32.600 -0.329 0.000 2.119 161 M HN 0.284 nan 8.290 nan 0.000 0.717 162 A N 1.537 123.621 122.820 -1.225 0.000 2.332 162 A HA 0.874 5.195 4.320 0.002 0.000 0.300 162 A C 0.019 177.697 177.584 0.156 0.000 1.153 162 A CA -0.163 51.700 52.037 -0.291 0.000 0.764 162 A CB 0.926 19.829 19.000 -0.161 0.000 1.174 162 A HN 0.479 nan 8.150 nan 0.000 0.467 163 G N 0.273 109.411 108.800 0.563 0.000 2.491 163 G HA2 0.582 4.543 3.960 0.002 0.000 0.327 163 G HA3 0.582 4.543 3.960 0.002 0.000 0.327 163 G C -0.661 174.371 174.900 0.220 0.000 1.189 163 G CA -0.459 44.940 45.100 0.497 0.000 0.956 163 G HN 0.895 nan 8.290 nan 0.000 0.491 164 Q N -0.730 119.149 119.800 0.132 0.000 2.391 164 Q HA 0.641 4.982 4.340 0.002 0.000 0.279 164 Q C -1.247 174.768 176.000 0.024 0.000 1.028 164 Q CA -0.456 55.386 55.803 0.064 0.000 0.836 164 Q CB 1.832 30.609 28.738 0.065 0.000 1.414 164 Q HN 0.533 nan 8.270 nan 0.000 0.397 165 M N 1.416 121.014 119.600 -0.004 0.000 2.593 165 M HA 0.826 5.307 4.480 0.002 0.000 0.290 165 M C -0.472 175.825 176.300 -0.005 0.000 1.244 165 M CA -0.367 54.925 55.300 -0.013 0.000 0.857 165 M CB 2.433 35.011 32.600 -0.038 0.000 1.738 165 M HN 0.908 nan 8.290 nan 0.000 0.461 166 G N 2.154 110.953 108.800 -0.001 0.000 3.137 166 G HA2 -0.142 3.819 3.960 0.002 0.000 0.686 166 G HA3 -0.142 3.819 3.960 0.002 0.000 0.686 166 G C -0.669 174.238 174.900 0.011 0.000 0.988 166 G CA -0.457 44.647 45.100 0.007 0.000 0.789 166 G HN 0.990 nan 8.290 nan 0.000 0.544 167 N N -0.223 118.484 118.700 0.012 0.000 3.050 167 N HA 0.038 4.779 4.740 0.002 0.000 0.249 167 N C -0.191 175.326 175.510 0.011 0.000 1.096 167 N CA 1.814 54.871 53.050 0.011 0.000 0.669 167 N CB -1.077 37.417 38.487 0.011 0.000 1.013 167 N HN 2.024 nan 8.380 nan 0.000 0.569 168 E N -1.476 118.730 120.200 0.011 0.000 2.857 168 E HA 0.154 4.505 4.350 0.002 0.000 0.309 168 E C -1.093 175.514 176.600 0.012 0.000 1.113 168 E CA -0.557 55.849 56.400 0.010 0.000 0.906 168 E CB 0.545 30.254 29.700 0.015 0.000 1.191 168 E HN 0.243 nan 8.360 nan 0.000 0.449 169 R N 0.595 121.102 120.500 0.011 0.000 2.594 169 R HA 0.618 4.959 4.340 0.002 0.000 0.272 169 R C 0.580 176.887 176.300 0.011 0.000 1.074 169 R CA -0.090 56.019 56.100 0.016 0.000 1.105 169 R CB 0.808 31.119 30.300 0.019 0.000 1.008 169 R HN 0.524 nan 8.270 nan 0.000 0.472 170 V N -1.952 117.969 119.914 0.011 0.000 3.130 170 V HA 0.732 4.853 4.120 0.002 0.000 0.310 170 V C -0.499 175.599 176.094 0.006 0.000 1.158 170 V CA -0.749 61.553 62.300 0.003 0.000 1.029 170 V CB 2.478 34.298 31.823 -0.006 0.000 1.057 170 V HN 0.720 nan 8.190 nan 0.000 0.436 171 T N 0.767 115.320 114.554 -0.002 0.000 2.956 171 T HA 0.571 4.922 4.350 0.002 0.000 0.312 171 T C 0.154 174.844 174.700 -0.017 0.000 1.151 171 T CA 0.220 62.317 62.100 -0.005 0.000 1.024 171 T CB 1.767 70.636 68.868 0.002 0.000 1.140 171 T HN 1.573 nan 8.240 nan 0.000 0.473 172 V N -0.233 119.666 119.914 -0.026 0.000 3.477 172 V HA 0.446 4.567 4.120 0.002 0.000 0.297 172 V C 0.523 176.593 176.094 -0.040 0.000 1.433 172 V CA -0.196 62.084 62.300 -0.032 0.000 1.052 172 V CB -0.379 31.424 31.823 -0.034 0.000 0.895 172 V HN 0.879 nan 8.190 nan 0.000 0.438 173 Q N 0.540 120.311 119.800 -0.047 0.000 0.317 173 Q HA -0.216 4.125 4.340 0.002 0.000 0.301 173 Q C 0.579 176.541 176.000 -0.062 0.000 1.090 173 Q CA 1.270 57.040 55.803 -0.055 0.000 0.217 173 Q CB -1.108 27.605 28.738 -0.042 0.000 5.644 173 Q HN 0.986 nan 8.270 nan 0.000 0.298 174 S N -1.527 114.135 115.700 -0.063 0.000 2.687 174 S HA -0.212 4.259 4.470 0.002 0.000 0.632 174 S C -0.082 174.482 174.600 -0.061 0.000 3.257 174 S CA 1.012 59.178 58.200 -0.057 0.000 3.509 174 S CB -0.753 62.422 63.200 -0.042 0.000 0.332 174 S HN 1.212 nan 8.310 nan 0.000 1.770 175 L N -0.868 120.326 121.223 -0.047 0.000 1.827 175 L HA -0.109 4.232 4.340 0.002 0.000 0.479 175 L C -0.426 176.416 176.870 -0.046 0.000 1.002 175 L CA 0.037 54.851 54.840 -0.044 0.000 1.221 175 L CB -0.934 41.097 42.059 -0.047 0.000 1.417 175 L HN 0.758 nan 8.230 nan 0.000 0.749 176 D N 1.962 122.342 120.400 -0.033 0.000 2.455 176 D HA 0.378 5.019 4.640 0.002 0.000 0.241 176 D C -0.088 176.195 176.300 -0.028 0.000 1.138 176 D CA -0.077 53.907 54.000 -0.028 0.000 0.877 176 D CB 0.954 41.744 40.800 -0.017 0.000 1.187 176 D HN 0.293 nan 8.370 nan 0.000 0.451 177 V N 3.226 123.126 119.914 -0.024 0.000 2.508 177 V HA 0.094 4.215 4.120 0.002 0.000 0.281 177 V C 1.112 177.205 176.094 -0.003 0.000 1.041 177 V CA -0.100 62.193 62.300 -0.012 0.000 1.016 177 V CB 1.122 32.952 31.823 0.013 0.000 0.984 177 V HN 0.523 nan 8.190 nan 0.000 0.478 178 V N 2.536 122.446 119.914 -0.006 0.000 3.070 178 V HA 0.580 4.701 4.120 0.002 0.000 0.345 178 V C 0.169 176.258 176.094 -0.008 0.000 1.403 178 V CA -0.262 62.033 62.300 -0.009 0.000 1.155 178 V CB -0.394 31.420 31.823 -0.016 0.000 1.140 178 V HN 0.831 nan 8.190 nan 0.000 0.505 179 R N 0.222 120.722 120.500 0.001 0.000 2.664 179 R HA 0.613 4.954 4.340 0.002 0.000 0.260 179 R C -0.915 175.393 176.300 0.013 0.000 1.062 179 R CA 0.200 56.300 56.100 0.001 0.000 0.902 179 R CB 2.455 32.750 30.300 -0.008 0.000 1.258 179 R HN 0.319 nan 8.270 nan 0.000 0.465 180 V N -1.926 117.993 119.914 0.008 0.000 3.663 180 V HA 0.386 4.507 4.120 0.002 0.000 0.353 180 V C -0.914 175.173 176.094 -0.011 0.000 1.551 180 V CA -0.539 61.766 62.300 0.009 0.000 1.331 180 V CB 0.847 32.681 31.823 0.018 0.000 1.059 180 V HN 0.540 nan 8.190 nan 0.000 0.502 181 D N 2.731 123.124 120.400 -0.013 0.000 2.232 181 D HA 0.686 5.327 4.640 0.002 0.000 0.242 181 D C 0.182 176.469 176.300 -0.021 0.000 1.093 181 D CA 0.360 54.349 54.000 -0.018 0.000 0.845 181 D CB 2.383 43.174 40.800 -0.015 0.000 1.124 181 D HN 0.523 nan 8.370 nan 0.000 0.467 182 A N 2.439 125.243 122.820 -0.026 0.000 2.276 182 A HA 0.461 4.782 4.320 0.002 0.000 0.300 182 A C 0.319 177.890 177.584 -0.023 0.000 1.235 182 A CA -0.368 51.652 52.037 -0.028 0.000 0.867 182 A CB 0.354 19.334 19.000 -0.033 0.000 1.137 182 A HN 0.575 nan 8.150 nan 0.000 0.527 183 E N 1.364 121.552 120.200 -0.021 0.000 2.490 183 E HA 0.112 4.463 4.350 0.002 0.000 0.184 183 E C 0.538 177.128 176.600 -0.018 0.000 0.927 183 E CA 0.027 56.416 56.400 -0.018 0.000 1.387 183 E CB 0.055 29.746 29.700 -0.016 0.000 1.570 183 E HN 0.586 nan 8.360 nan 0.000 0.762 184 R N 0.064 120.552 120.500 -0.020 0.000 2.467 184 R HA 0.257 4.598 4.340 0.002 0.000 0.253 184 R C -0.661 175.625 176.300 -0.023 0.000 0.910 184 R CA -0.014 56.075 56.100 -0.020 0.000 1.167 184 R CB 0.457 30.747 30.300 -0.018 0.000 1.748 184 R HN -0.049 nan 8.270 nan 0.000 0.465 185 N N 1.093 119.777 118.700 -0.025 0.000 2.929 185 N HA -0.117 4.624 4.740 0.002 0.000 0.249 185 N C -1.134 174.361 175.510 -0.025 0.000 1.095 185 N CA 0.580 53.612 53.050 -0.030 0.000 0.670 185 N CB -1.350 37.114 38.487 -0.037 0.000 0.968 185 N HN 0.206 nan 8.380 nan 0.000 0.564 186 L N 0.266 121.477 121.223 -0.021 0.000 2.357 186 L HA 0.625 4.966 4.340 0.002 0.000 0.273 186 L C 0.262 177.125 176.870 -0.013 0.000 1.080 186 L CA -0.872 53.957 54.840 -0.018 0.000 0.803 186 L CB 1.237 43.285 42.059 -0.019 0.000 1.174 186 L HN 0.174 nan 8.230 nan 0.000 0.443 187 L N 4.277 125.493 121.223 -0.012 0.000 2.441 187 L HA 0.486 4.827 4.340 0.002 0.000 0.270 187 L C -1.267 175.596 176.870 -0.013 0.000 0.973 187 L CA -0.067 54.770 54.840 -0.005 0.000 0.842 187 L CB 1.512 43.573 42.059 0.003 0.000 1.239 187 L HN 0.380 nan 8.230 nan 0.000 0.406 188 L N 6.173 127.387 121.223 -0.015 0.000 2.272 188 L HA 0.679 5.020 4.340 0.002 0.000 0.289 188 L C 0.108 176.966 176.870 -0.019 0.000 1.032 188 L CA -0.900 53.927 54.840 -0.022 0.000 0.810 188 L CB 1.636 43.678 42.059 -0.028 0.000 1.205 188 L HN 0.567 nan 8.230 nan 0.000 0.422 189 V N 0.861 120.761 119.914 -0.023 0.000 3.302 189 V HA 0.412 4.533 4.120 0.002 0.000 0.316 189 V C 0.578 176.655 176.094 -0.028 0.000 1.111 189 V CA -0.897 61.388 62.300 -0.026 0.000 1.029 189 V CB 1.677 33.482 31.823 -0.030 0.000 1.170 189 V HN 0.743 nan 8.190 nan 0.000 0.452 190 K N 0.332 120.715 120.400 -0.029 0.000 2.469 190 K HA 0.402 4.723 4.320 0.002 0.000 0.201 190 K C 0.655 177.240 176.600 -0.025 0.000 1.028 190 K CA 0.744 57.015 56.287 -0.026 0.000 1.170 190 K CB -0.545 31.939 32.500 -0.026 0.000 0.874 190 K HN 1.485 nan 8.250 nan 0.000 0.507 191 G N 0.050 108.835 108.800 -0.026 0.000 2.814 191 G HA2 -0.086 3.875 3.960 0.002 0.000 0.677 191 G HA3 -0.086 3.875 3.960 0.002 0.000 0.677 191 G C 0.036 174.922 174.900 -0.022 0.000 1.429 191 G CA -0.410 44.675 45.100 -0.024 0.000 0.868 191 G HN 0.837 nan 8.290 nan 0.000 0.553 192 A N -2.573 120.235 122.820 -0.020 0.000 2.876 192 A HA 0.309 4.630 4.320 0.002 0.000 0.287 192 A C 1.114 178.685 177.584 -0.023 0.000 1.455 192 A CA 1.674 53.699 52.037 -0.021 0.000 0.744 192 A CB -2.317 16.670 19.000 -0.021 0.000 1.041 192 A HN 2.616 nan 8.150 nan 0.000 0.500 193 V N -2.172 117.729 119.914 -0.021 0.000 2.581 193 V HA 0.878 4.999 4.120 0.002 0.000 0.303 193 V C -1.582 174.501 176.094 -0.018 0.000 1.041 193 V CA -2.206 60.081 62.300 -0.021 0.000 0.907 193 V CB 1.020 32.831 31.823 -0.020 0.000 0.994 193 V HN 0.406 nan 8.190 nan 0.000 0.442 194 P HA 0.528 nan 4.420 nan 0.000 0.267 194 P C 0.312 177.608 177.300 -0.008 0.000 1.201 194 P CA 0.674 63.765 63.100 -0.015 0.000 0.775 194 P CB 0.582 32.274 31.700 -0.015 0.000 0.854 195 G N -0.957 107.839 108.800 -0.006 0.000 2.500 195 G HA2 0.549 4.510 3.960 0.002 0.000 0.299 195 G HA3 0.549 4.510 3.960 0.002 0.000 0.299 195 G C -1.096 173.805 174.900 0.001 0.000 1.242 195 G CA -0.014 45.087 45.100 0.001 0.000 0.859 195 G HN 0.542 nan 8.290 nan 0.000 0.481 196 A N -1.554 121.269 122.820 0.006 0.000 2.487 196 A HA 0.607 4.928 4.320 0.002 0.000 0.192 196 A C 0.305 177.895 177.584 0.010 0.000 1.709 196 A CA 1.400 53.441 52.037 0.007 0.000 1.105 196 A CB -0.407 18.598 19.000 0.009 0.000 1.081 196 A HN 2.151 nan 8.150 nan 0.000 0.445 197 T N -1.124 113.436 114.554 0.011 0.000 0.613 197 T HA 0.468 4.819 4.350 0.002 0.000 0.768 197 T C 1.265 175.974 174.700 0.015 0.000 0.991 197 T CA 1.038 63.144 62.100 0.010 0.000 4.045 197 T CB -1.183 67.691 68.868 0.009 0.000 2.287 197 T HN 2.280 nan 8.240 nan 0.000 0.397 198 G N 1.918 110.726 108.800 0.014 0.000 2.179 198 G HA2 -0.198 3.763 3.960 0.002 0.000 0.260 198 G HA3 -0.198 3.763 3.960 0.002 0.000 0.260 198 G C 0.295 175.209 174.900 0.024 0.000 0.977 198 G CA 0.632 45.742 45.100 0.016 0.000 0.641 198 G HN 2.273 nan 8.290 nan 0.000 0.533 199 S N 0.669 116.386 115.700 0.029 0.000 2.549 199 S HA 0.481 4.952 4.470 0.002 0.000 0.283 199 S C -0.033 174.596 174.600 0.048 0.000 1.320 199 S CA -0.049 58.176 58.200 0.043 0.000 1.058 199 S CB 1.449 64.674 63.200 0.042 0.000 0.882 199 S HN 0.303 nan 8.310 nan 0.000 0.498 200 D N 1.570 122.013 120.400 0.072 0.000 2.382 200 D HA 0.501 5.142 4.640 0.002 0.000 0.240 200 D C -0.416 175.944 176.300 0.100 0.000 1.146 200 D CA 0.029 54.076 54.000 0.078 0.000 0.897 200 D CB 0.310 41.189 40.800 0.131 0.000 1.197 200 D HN 0.551 nan 8.370 nan 0.000 0.432 201 L N -0.687 120.582 121.223 0.077 0.000 2.611 201 L HA 0.414 4.755 4.340 0.002 0.000 0.260 201 L C -0.521 176.396 176.870 0.079 0.000 0.924 201 L CA -1.172 53.727 54.840 0.098 0.000 0.901 201 L CB 0.048 42.147 42.059 0.066 0.000 1.369 201 L HN 0.431 nan 8.230 nan 0.000 0.415 202 I N 0.088 120.743 120.570 0.142 0.000 3.138 202 I HA 0.714 4.885 4.170 0.002 0.000 0.288 202 I C 0.010 176.173 176.117 0.078 0.000 1.148 202 I CA -0.576 60.813 61.300 0.149 0.000 1.315 202 I CB 1.566 39.759 38.000 0.322 0.000 1.426 202 I HN 0.596 nan 8.210 nan 0.000 0.615 203 V N 4.805 124.750 119.914 0.052 0.000 3.020 203 V HA 0.197 4.318 4.120 0.002 0.000 0.275 203 V C 0.018 176.046 176.094 -0.111 0.000 0.868 203 V CA -0.668 61.598 62.300 -0.056 0.000 1.087 203 V CB 0.311 32.090 31.823 -0.074 0.000 0.954 203 V HN 0.948 nan 8.190 nan 0.000 0.495 204 K N 4.803 125.169 120.400 -0.056 0.000 2.336 204 K HA 0.414 4.735 4.320 0.002 0.000 0.262 204 K C -2.473 173.905 176.600 -0.370 0.000 0.992 204 K CA -1.052 55.207 56.287 -0.048 0.000 0.927 204 K CB 0.297 32.825 32.500 0.047 0.000 0.956 204 K HN 0.385 nan 8.250 nan 0.000 0.495 205 P HA -0.034 nan 4.420 nan 0.000 0.288 205 P C -0.438 176.750 177.300 -0.187 0.000 1.291 205 P CA -0.275 62.600 63.100 -0.374 0.000 0.766 205 P CB 0.157 31.879 31.700 0.038 0.000 1.242 206 A N -0.429 122.314 122.820 -0.128 0.000 2.507 206 A HA 0.267 4.588 4.320 0.002 0.000 0.235 206 A C 1.139 178.700 177.584 -0.038 0.000 1.070 206 A CA 0.641 52.632 52.037 -0.077 0.000 0.768 206 A CB -0.661 18.309 19.000 -0.050 0.000 1.011 206 A HN 0.495 nan 8.150 nan 0.000 0.502 207 V N -1.500 118.395 119.914 -0.030 0.000 3.294 207 V HA 0.398 4.519 4.120 0.002 0.000 0.255 207 V C 0.756 176.844 176.094 -0.011 0.000 1.528 207 V CA 0.847 63.139 62.300 -0.013 0.000 1.086 207 V CB -0.577 31.241 31.823 -0.009 0.000 0.906 207 V HN 0.714 nan 8.190 nan 0.000 0.433 208 K N 1.782 122.172 120.400 -0.016 0.000 3.129 208 K HA 0.738 5.059 4.320 0.002 0.000 0.224 208 K C 0.368 176.960 176.600 -0.013 0.000 1.249 208 K CA 0.299 56.578 56.287 -0.013 0.000 1.177 208 K CB 0.446 32.937 32.500 -0.016 0.000 1.393 208 K HN 0.705 nan 8.250 nan 0.000 0.459 209 A N 0.000 122.814 122.820 -0.010 0.000 2.254 209 A HA 0.000 4.321 4.320 0.002 0.000 0.244 209 A CA 0.000 52.032 52.037 -0.008 0.000 0.836 209 A CB 0.000 18.997 19.000 -0.006 0.000 0.831 209 A HN 0.000 nan 8.150 nan 0.000 0.486