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 3cy5_1_D DATA FIRST_RESID 2 DATA SEQUENCE MLTAEEKAAV TAFWGKVHVD EVGGEALGRL LVVYPWTQRF FESFGDLSTA DATA SEQUENCE DAVMNNPKVK AHGKKVLDSF SNGMKHLDDL KGTFAALSEL HCDKLHVDPE DATA SEQUENCE NFKLLGNVLV VVLARHFGKE FTPVLQADFQ KVVAGVANAL AHRYH 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 2 M HA 0.000 nan 4.480 nan 0.000 0.227 2 M C 0.000 176.289 176.300 -0.018 0.000 1.140 2 M CA 0.000 55.295 55.300 -0.008 0.000 0.988 2 M CB 0.000 32.600 32.600 -0.001 0.000 1.302 3 L N 4.476 125.682 121.223 -0.028 0.000 2.500 3 L HA 0.287 4.628 4.340 0.001 0.000 0.272 3 L C 1.099 177.946 176.870 -0.039 0.000 1.149 3 L CA 0.908 55.722 54.840 -0.043 0.000 0.897 3 L CB 1.189 43.210 42.059 -0.063 0.000 1.178 3 L HN 0.380 nan 8.230 nan 0.000 0.473 4 T N 0.479 115.011 114.554 -0.037 0.000 2.748 4 T HA 0.300 4.651 4.350 0.001 0.000 0.304 4 T C 1.392 176.070 174.700 -0.036 0.000 1.041 4 T CA -0.203 61.879 62.100 -0.031 0.000 1.033 4 T CB 0.996 69.848 68.868 -0.027 0.000 0.995 4 T HN 0.605 nan 8.240 nan 0.000 0.536 5 A N 0.617 123.420 122.820 -0.029 0.000 1.933 5 A HA -0.080 4.240 4.320 0.001 0.000 0.218 5 A C 2.386 179.952 177.584 -0.031 0.000 1.175 5 A CA 1.315 53.334 52.037 -0.029 0.000 0.628 5 A CB -0.836 18.151 19.000 -0.022 0.000 0.814 5 A HN 0.916 nan 8.150 nan 0.000 0.444 6 E N 0.027 120.210 120.200 -0.028 0.000 2.077 6 E HA -0.203 4.148 4.350 0.001 0.000 0.193 6 E C 1.923 178.499 176.600 -0.040 0.000 0.989 6 E CA 1.499 57.883 56.400 -0.027 0.000 0.800 6 E CB -0.330 29.356 29.700 -0.023 0.000 0.746 6 E HN 0.787 nan 8.360 nan 0.000 0.452 7 E N 0.737 120.906 120.200 -0.052 0.000 2.106 7 E HA -0.139 4.212 4.350 0.001 0.000 0.192 7 E C 2.108 178.645 176.600 -0.105 0.000 0.984 7 E CA 0.784 57.137 56.400 -0.079 0.000 0.806 7 E CB 0.019 29.672 29.700 -0.077 0.000 0.750 7 E HN 0.132 nan 8.360 nan 0.000 0.458 8 K N 0.428 120.777 120.400 -0.085 0.000 2.026 8 K HA -0.120 4.201 4.320 0.001 0.000 0.208 8 K C 2.183 178.741 176.600 -0.071 0.000 1.048 8 K CA 1.203 57.435 56.287 -0.091 0.000 0.929 8 K CB -0.120 32.340 32.500 -0.068 0.000 0.713 8 K HN 0.048 nan 8.250 nan 0.000 0.439 9 A N 0.998 123.793 122.820 -0.041 0.000 1.968 9 A HA -0.027 4.293 4.320 0.001 0.000 0.217 9 A C 2.234 179.827 177.584 0.015 0.000 1.169 9 A CA 1.651 53.681 52.037 -0.011 0.000 0.638 9 A CB -0.407 18.590 19.000 -0.006 0.000 0.812 9 A HN 0.341 nan 8.150 nan 0.000 0.446 10 A N -0.832 121.991 122.820 0.004 0.000 1.930 10 A HA 0.147 4.468 4.320 0.001 0.000 0.215 10 A C 2.163 179.804 177.584 0.095 0.000 1.176 10 A CA 1.302 53.368 52.037 0.048 0.000 0.632 10 A CB -0.750 18.261 19.000 0.017 0.000 0.819 10 A HN 0.289 nan 8.150 nan 0.000 0.445 11 V N -0.100 119.788 119.914 -0.043 0.000 2.332 11 V HA -0.237 3.884 4.120 0.001 0.000 0.248 11 V C 2.782 178.946 176.094 0.117 0.000 1.055 11 V CA 2.604 64.792 62.300 -0.188 0.000 1.038 11 V CB -0.910 30.549 31.823 -0.606 0.000 0.651 11 V HN 0.609 nan 8.190 nan 0.000 0.450 12 T N -0.077 114.518 114.554 0.069 0.000 2.777 12 T HA -0.108 4.242 4.350 0.001 0.000 0.266 12 T C 2.025 176.850 174.700 0.209 0.000 1.040 12 T CA 1.473 63.653 62.100 0.134 0.000 1.141 12 T CB -0.382 68.511 68.868 0.041 0.000 0.868 12 T HN 0.573 nan 8.240 nan 0.000 0.444 13 A N 1.068 123.991 122.820 0.172 0.000 1.883 13 A HA -0.067 4.254 4.320 0.001 0.000 0.217 13 A C 2.028 179.733 177.584 0.201 0.000 1.186 13 A CA 1.525 53.657 52.037 0.158 0.000 0.624 13 A CB -1.040 18.036 19.000 0.128 0.000 0.822 13 A HN 0.495 nan 8.150 nan 0.000 0.444 14 F N -0.794 119.249 119.950 0.156 0.000 2.102 14 F HA -0.191 4.337 4.527 0.001 0.000 0.298 14 F C 2.219 178.101 175.800 0.136 0.000 1.105 14 F CA 1.761 59.846 58.000 0.142 0.000 1.239 14 F CB -0.370 38.790 39.000 0.267 0.000 0.991 14 F HN 0.533 nan 8.300 nan 0.000 0.474 15 W N 1.571 122.987 121.300 0.192 0.000 2.308 15 W HA -0.231 4.429 4.660 0.001 0.000 0.301 15 W C 2.184 178.646 176.519 -0.095 0.000 1.220 15 W CA 1.527 58.922 57.345 0.084 0.000 1.240 15 W CB -0.923 28.677 29.460 0.234 0.000 1.142 15 W HN 0.207 nan 8.180 nan 0.000 0.521 16 G N 0.567 109.354 108.800 -0.022 0.000 2.499 16 G HA2 -0.301 3.659 3.960 0.001 0.000 0.221 16 G HA3 -0.301 3.659 3.960 0.001 0.000 0.221 16 G C 1.534 176.288 174.900 -0.243 0.000 1.109 16 G CA 0.942 45.977 45.100 -0.108 0.000 0.749 16 G HN 0.295 nan 8.290 nan 0.000 0.568 17 K N -0.455 119.684 120.400 -0.435 0.000 2.243 17 K HA 0.134 4.454 4.320 0.001 0.000 0.201 17 K C 0.545 176.864 176.600 -0.468 0.000 1.051 17 K CA -0.199 55.804 56.287 -0.473 0.000 0.970 17 K CB 0.356 32.413 32.500 -0.738 0.000 0.755 17 K HN 0.145 nan 8.250 nan 0.000 0.465 18 V N 3.190 122.704 119.914 -0.667 0.000 2.485 18 V HA -0.047 4.073 4.120 0.001 0.000 0.287 18 V C 0.027 175.939 176.094 -0.303 0.000 1.022 18 V CA 0.102 62.099 62.300 -0.504 0.000 1.067 18 V CB -0.155 31.057 31.823 -1.018 0.000 0.967 18 V HN 0.258 nan 8.190 nan 0.000 0.479 19 H N 3.296 122.265 119.070 -0.169 0.000 2.742 19 H HA 0.242 4.799 4.556 0.001 0.000 0.302 19 H C 0.812 176.037 175.328 -0.173 0.000 1.069 19 H CA -0.781 55.178 56.048 -0.149 0.000 1.446 19 H CB 1.278 30.994 29.762 -0.076 0.000 1.462 19 H HN 0.584 nan 8.280 nan 0.000 0.499 20 V N -0.026 119.869 119.914 -0.031 0.000 3.650 20 V HA -0.096 4.024 4.120 0.001 0.000 0.271 20 V C 1.471 177.568 176.094 0.004 0.000 1.281 20 V CA 0.359 62.636 62.300 -0.038 0.000 1.120 20 V CB -0.027 31.792 31.823 -0.007 0.000 0.856 20 V HN 0.768 nan 8.190 nan 0.000 0.443 21 D N 2.179 122.585 120.400 0.010 0.000 2.108 21 D HA -0.301 4.339 4.640 0.001 0.000 0.190 21 D C 1.757 178.061 176.300 0.006 0.000 0.995 21 D CA 2.252 56.257 54.000 0.008 0.000 0.834 21 D CB -0.382 40.416 40.800 -0.004 0.000 0.967 21 D HN 0.600 nan 8.370 nan 0.000 0.446 22 E N 0.374 120.586 120.200 0.020 0.000 2.017 22 E HA -0.097 4.253 4.350 0.001 0.000 0.193 22 E C 2.545 179.112 176.600 -0.054 0.000 0.997 22 E CA 0.973 57.388 56.400 0.025 0.000 0.804 22 E CB -0.088 29.674 29.700 0.103 0.000 0.757 22 E HN 0.107 nan 8.360 nan 0.000 0.448 23 V N 0.983 120.800 119.914 -0.163 0.000 2.515 23 V HA -0.170 3.950 4.120 0.001 0.000 0.250 23 V C 2.257 178.251 176.094 -0.166 0.000 1.058 23 V CA 1.926 64.035 62.300 -0.318 0.000 1.064 23 V CB -0.808 30.778 31.823 -0.395 0.000 0.675 23 V HN 0.427 nan 8.190 nan 0.000 0.461 24 G N -0.053 108.703 108.800 -0.073 0.000 2.394 24 G HA2 -0.077 3.883 3.960 0.001 0.000 0.215 24 G HA3 -0.077 3.883 3.960 0.001 0.000 0.215 24 G C 1.631 176.529 174.900 -0.003 0.000 1.165 24 G CA 0.802 45.893 45.100 -0.015 0.000 0.784 24 G HN 0.553 nan 8.290 nan 0.000 0.535 25 G N 0.483 109.281 108.800 -0.003 0.000 2.446 25 G HA2 -0.210 3.751 3.960 0.001 0.000 0.217 25 G HA3 -0.210 3.751 3.960 0.001 0.000 0.217 25 G C 1.549 176.446 174.900 -0.005 0.000 1.168 25 G CA 1.219 46.324 45.100 0.008 0.000 0.771 25 G HN 0.516 nan 8.290 nan 0.000 0.551 26 E N 0.396 120.583 120.200 -0.023 0.000 2.072 26 E HA -0.013 4.338 4.350 0.001 0.000 0.191 26 E C 2.781 179.361 176.600 -0.032 0.000 0.985 26 E CA 0.901 57.288 56.400 -0.022 0.000 0.801 26 E CB -0.211 29.485 29.700 -0.006 0.000 0.750 26 E HN 0.338 nan 8.360 nan 0.000 0.452 27 A N 1.128 123.918 122.820 -0.050 0.000 1.877 27 A HA -0.171 4.150 4.320 0.001 0.000 0.216 27 A C 2.149 179.734 177.584 0.002 0.000 1.186 27 A CA 1.325 53.341 52.037 -0.036 0.000 0.620 27 A CB -0.722 18.239 19.000 -0.065 0.000 0.822 27 A HN 0.379 nan 8.150 nan 0.000 0.443 28 L N 0.036 121.267 121.223 0.014 0.000 2.083 28 L HA -0.005 4.335 4.340 0.001 0.000 0.209 28 L C 2.371 179.224 176.870 -0.029 0.000 1.083 28 L CA 2.171 57.022 54.840 0.019 0.000 0.752 28 L CB -0.834 41.254 42.059 0.048 0.000 0.899 28 L HN 0.313 nan 8.230 nan 0.000 0.433 29 G N -0.916 107.869 108.800 -0.026 0.000 2.421 29 G HA2 -0.247 3.714 3.960 0.001 0.000 0.216 29 G HA3 -0.247 3.714 3.960 0.001 0.000 0.216 29 G C 1.758 176.632 174.900 -0.044 0.000 1.171 29 G CA 0.676 45.754 45.100 -0.036 0.000 0.775 29 G HN 0.360 nan 8.290 nan 0.000 0.543 30 R N -0.596 119.882 120.500 -0.037 0.000 2.120 30 R HA 0.035 4.375 4.340 0.001 0.000 0.234 30 R C 2.481 178.746 176.300 -0.059 0.000 1.123 30 R CA 0.912 56.980 56.100 -0.054 0.000 0.975 30 R CB -0.403 29.872 30.300 -0.041 0.000 0.866 30 R HN 0.383 nan 8.270 nan 0.000 0.446 31 L N 1.037 122.265 121.223 0.007 0.000 2.017 31 L HA -0.169 4.172 4.340 0.001 0.000 0.208 31 L C 1.907 178.771 176.870 -0.009 0.000 1.073 31 L CA 1.711 56.602 54.840 0.085 0.000 0.745 31 L CB -0.268 41.864 42.059 0.121 0.000 0.894 31 L HN 0.118 nan 8.230 nan 0.000 0.432 32 L N -1.695 119.500 121.223 -0.047 0.000 2.083 32 L HA -0.178 4.163 4.340 0.001 0.000 0.209 32 L C 2.360 179.173 176.870 -0.096 0.000 1.083 32 L CA 0.831 55.630 54.840 -0.067 0.000 0.752 32 L CB -0.643 41.373 42.059 -0.071 0.000 0.899 32 L HN 0.149 nan 8.230 nan 0.000 0.433 33 V N -1.016 118.834 119.914 -0.107 0.000 2.346 33 V HA -0.168 3.952 4.120 0.001 0.000 0.244 33 V C 2.265 178.243 176.094 -0.194 0.000 1.037 33 V CA 1.248 63.477 62.300 -0.117 0.000 1.029 33 V CB 0.108 31.875 31.823 -0.094 0.000 0.663 33 V HN 0.170 nan 8.190 nan 0.000 0.454 34 V N -1.539 118.183 119.914 -0.320 0.000 2.649 34 V HA -0.054 4.067 4.120 0.001 0.000 0.248 34 V C 0.637 176.274 176.094 -0.761 0.000 1.054 34 V CA 1.102 63.066 62.300 -0.559 0.000 1.073 34 V CB -0.455 30.920 31.823 -0.748 0.000 0.699 34 V HN 0.613 nan 8.190 nan 0.000 0.463 35 Y N -0.417 119.663 120.300 -0.367 0.000 2.747 35 Y HA 0.415 4.965 4.550 0.001 0.000 0.362 35 Y C -2.075 173.292 175.900 -0.888 0.000 1.026 35 Y CA -2.989 54.566 58.100 -0.909 0.000 1.135 35 Y CB 0.351 38.067 38.460 -1.239 0.000 1.175 35 Y HN 0.190 nan 8.280 nan 0.000 0.643 36 P HA -0.117 nan 4.420 nan 0.000 0.239 36 P C 1.046 178.367 177.300 0.034 0.000 1.184 36 P CA 0.992 64.042 63.100 -0.083 0.000 0.760 36 P CB -0.176 31.538 31.700 0.023 0.000 0.884 37 W N 0.072 121.456 121.300 0.141 0.000 2.467 37 W HA -0.083 4.577 4.660 0.000 0.000 0.275 37 W C 1.577 178.188 176.519 0.155 0.000 1.239 37 W CA 1.431 58.840 57.345 0.108 0.000 1.266 37 W CB -2.436 27.079 29.460 0.092 0.000 1.112 37 W HN -0.081 nan 8.180 nan 0.000 0.576 38 T N -1.313 113.183 114.554 -0.097 0.000 2.977 38 T HA -0.237 4.113 4.350 0.001 0.000 0.271 38 T C 1.527 176.451 174.700 0.372 0.000 1.105 38 T CA 1.712 63.936 62.100 0.207 0.000 1.116 38 T CB -0.604 68.298 68.868 0.057 0.000 0.878 38 T HN 0.491 nan 8.240 nan 0.000 0.509 39 Q N 0.459 120.386 119.800 0.212 0.000 2.224 39 Q HA -0.011 4.330 4.340 0.001 0.000 0.203 39 Q C 2.479 178.564 176.000 0.140 0.000 0.970 39 Q CA 0.830 56.764 55.803 0.219 0.000 0.865 39 Q CB -0.276 28.529 28.738 0.112 0.000 0.922 39 Q HN 0.596 nan 8.270 nan 0.000 0.445 40 R N 0.443 120.957 120.500 0.024 0.000 2.140 40 R HA -0.208 4.133 4.340 0.001 0.000 0.250 40 R C 1.200 177.309 176.300 -0.318 0.000 1.150 40 R CA 1.665 57.646 56.100 -0.198 0.000 0.966 40 R CB -0.184 29.882 30.300 -0.390 0.000 0.869 40 R HN 0.210 nan 8.270 nan 0.000 0.445 41 F N -1.173 118.685 119.950 -0.153 0.000 2.811 41 F HA 0.094 4.621 4.527 0.001 0.000 0.301 41 F C 0.408 175.676 175.800 -0.886 0.000 1.151 41 F CA 0.405 58.109 58.000 -0.494 0.000 1.412 41 F CB 0.393 39.010 39.000 -0.637 0.000 1.113 41 F HN -0.053 nan 8.300 nan 0.000 0.579 42 F N -1.013 118.860 119.950 -0.127 0.000 2.810 42 F HA 0.237 4.764 4.527 0.001 0.000 0.353 42 F C 1.311 177.009 175.800 -0.170 0.000 1.227 42 F CA -0.810 56.958 58.000 -0.386 0.000 1.210 42 F CB -0.548 38.096 39.000 -0.593 0.000 1.039 42 F HN -0.123 nan 8.300 nan 0.000 0.509 43 E N 0.654 120.864 120.200 0.017 0.000 2.065 43 E HA -0.264 4.086 4.350 0.001 0.000 0.201 43 E C 2.223 178.896 176.600 0.123 0.000 1.016 43 E CA 2.121 58.554 56.400 0.055 0.000 0.818 43 E CB -0.116 29.592 29.700 0.013 0.000 0.749 43 E HN 0.390 nan 8.360 nan 0.000 0.453 44 S N 0.001 115.789 115.700 0.146 0.000 2.547 44 S HA -0.083 4.388 4.470 0.001 0.000 0.235 44 S C 1.305 176.144 174.600 0.399 0.000 0.980 44 S CA 0.364 58.700 58.200 0.228 0.000 0.941 44 S CB -0.202 63.123 63.200 0.208 0.000 0.763 44 S HN 0.102 nan 8.310 nan 0.000 0.532 45 F N 2.618 122.630 119.950 0.103 0.000 2.811 45 F HA 0.399 4.926 4.527 0.001 0.000 0.301 45 F C 1.935 177.768 175.800 0.055 0.000 1.151 45 F CA -0.520 57.532 58.000 0.086 0.000 1.412 45 F CB -0.625 38.437 39.000 0.104 0.000 1.113 45 F HN 0.496 nan 8.300 nan 0.000 0.579 46 G N 0.206 109.137 108.800 0.219 0.000 2.496 46 G HA2 -0.282 3.678 3.960 0.001 0.000 0.243 46 G HA3 -0.282 3.678 3.960 0.001 0.000 0.243 46 G C -0.619 174.347 174.900 0.111 0.000 1.176 46 G CA -0.239 44.935 45.100 0.124 0.000 0.940 46 G HN 0.238 nan 8.290 nan 0.000 0.573 47 D N 1.009 121.456 120.400 0.077 0.000 2.383 47 D HA 0.496 5.136 4.640 0.001 0.000 0.252 47 D C 1.013 177.352 176.300 0.065 0.000 1.166 47 D CA 0.173 54.209 54.000 0.060 0.000 0.879 47 D CB 0.292 41.116 40.800 0.039 0.000 1.164 47 D HN 0.512 nan 8.370 nan 0.000 0.462 48 L N 3.163 124.422 121.223 0.059 0.000 3.393 48 L HA 0.157 4.497 4.340 0.001 0.000 0.319 48 L C 1.437 178.326 176.870 0.033 0.000 1.309 48 L CA -0.217 54.653 54.840 0.050 0.000 0.962 48 L CB 0.395 42.495 42.059 0.067 0.000 1.391 48 L HN 0.279 nan 8.230 nan 0.000 0.607 49 S N -0.174 115.543 115.700 0.027 0.000 2.414 49 S HA 0.021 4.491 4.470 0.001 0.000 0.227 49 S C 0.981 175.588 174.600 0.012 0.000 1.022 49 S CA 1.346 59.559 58.200 0.021 0.000 0.958 49 S CB 0.176 63.388 63.200 0.020 0.000 0.797 49 S HN 0.651 nan 8.310 nan 0.000 0.493 50 T N -2.458 112.100 114.554 0.007 0.000 2.865 50 T HA 0.762 5.112 4.350 0.001 0.000 0.294 50 T C 0.943 175.639 174.700 -0.007 0.000 1.119 50 T CA -0.265 61.834 62.100 -0.001 0.000 1.007 50 T CB 1.506 70.374 68.868 -0.000 0.000 1.225 50 T HN -0.076 nan 8.240 nan 0.000 0.515 51 A N 0.626 123.437 122.820 -0.015 0.000 1.908 51 A HA -0.103 4.217 4.320 0.001 0.000 0.218 51 A C 1.924 179.498 177.584 -0.017 0.000 1.181 51 A CA 1.955 53.978 52.037 -0.022 0.000 0.627 51 A CB -1.065 17.919 19.000 -0.028 0.000 0.818 51 A HN 0.891 nan 8.150 nan 0.000 0.445 52 D N -0.325 120.068 120.400 -0.013 0.000 2.117 52 D HA -0.001 4.639 4.640 0.001 0.000 0.198 52 D C 2.285 178.581 176.300 -0.006 0.000 0.982 52 D CA 1.396 55.390 54.000 -0.011 0.000 0.828 52 D CB -0.306 40.488 40.800 -0.010 0.000 0.967 52 D HN 0.407 nan 8.370 nan 0.000 0.464 53 A N 0.572 123.391 122.820 -0.001 0.000 1.898 53 A HA -0.112 4.208 4.320 0.001 0.000 0.216 53 A C 2.542 180.131 177.584 0.009 0.000 1.181 53 A CA 1.074 53.114 52.037 0.006 0.000 0.620 53 A CB -0.703 18.303 19.000 0.011 0.000 0.819 53 A HN 0.122 nan 8.150 nan 0.000 0.442 54 V N 0.103 120.020 119.914 0.006 0.000 2.237 54 V HA -0.302 3.818 4.120 0.001 0.000 0.245 54 V C 2.704 178.797 176.094 -0.001 0.000 1.046 54 V CA 2.156 64.458 62.300 0.005 0.000 1.007 54 V CB -0.684 31.133 31.823 -0.010 0.000 0.638 54 V HN 0.504 nan 8.190 nan 0.000 0.445 55 M N 0.320 119.915 119.600 -0.009 0.000 2.149 55 M HA -0.115 4.366 4.480 0.001 0.000 0.261 55 M C 1.699 177.995 176.300 -0.007 0.000 1.064 55 M CA 1.515 56.809 55.300 -0.010 0.000 1.102 55 M CB -1.494 31.096 32.600 -0.016 0.000 1.369 55 M HN 0.421 nan 8.290 nan 0.000 0.408 56 N N 0.391 119.087 118.700 -0.006 0.000 2.336 56 N HA -0.013 4.727 4.740 0.001 0.000 0.189 56 N C 0.348 175.855 175.510 -0.005 0.000 1.113 56 N CA -0.007 53.039 53.050 -0.006 0.000 0.858 56 N CB -0.134 38.348 38.487 -0.008 0.000 0.970 56 N HN 0.340 nan 8.380 nan 0.000 0.471 57 N N 2.574 121.275 118.700 0.001 0.000 2.447 57 N HA 0.019 4.759 4.740 0.001 0.000 0.263 57 N C -1.719 173.780 175.510 -0.018 0.000 1.226 57 N CA -1.069 51.981 53.050 0.000 0.000 0.906 57 N CB 1.582 40.084 38.487 0.025 0.000 1.060 57 N HN -0.003 nan 8.380 nan 0.000 0.468 58 P HA -0.005 nan 4.420 nan 0.000 0.222 58 P C 0.787 178.029 177.300 -0.096 0.000 1.153 58 P CA 1.108 64.177 63.100 -0.051 0.000 0.798 58 P CB 0.430 32.101 31.700 -0.048 0.000 0.796 59 K N -0.412 119.883 120.400 -0.174 0.000 2.097 59 K HA -0.035 4.286 4.320 0.001 0.000 0.205 59 K C 1.933 178.365 176.600 -0.280 0.000 1.050 59 K CA 1.034 57.076 56.287 -0.407 0.000 0.938 59 K CB -0.752 31.281 32.500 -0.778 0.000 0.718 59 K HN -0.006 nan 8.250 nan 0.000 0.442 60 V N 1.963 121.851 119.914 -0.043 0.000 2.343 60 V HA -0.259 3.861 4.120 0.001 0.000 0.247 60 V C 2.069 178.210 176.094 0.079 0.000 1.051 60 V CA 1.744 64.107 62.300 0.106 0.000 1.036 60 V CB -0.343 31.520 31.823 0.067 0.000 0.654 60 V HN 0.289 nan 8.190 nan 0.000 0.451 61 K N 0.094 120.509 120.400 0.024 0.000 2.057 61 K HA -0.070 4.250 4.320 0.001 0.000 0.206 61 K C 2.313 178.932 176.600 0.030 0.000 1.050 61 K CA 1.379 57.679 56.287 0.021 0.000 0.935 61 K CB -0.408 32.093 32.500 0.002 0.000 0.715 61 K HN 0.459 nan 8.250 nan 0.000 0.439 62 A N 0.715 123.542 122.820 0.012 0.000 1.933 62 A HA -0.222 4.099 4.320 0.001 0.000 0.218 62 A C 1.922 179.560 177.584 0.090 0.000 1.175 62 A CA 1.779 53.830 52.037 0.023 0.000 0.628 62 A CB -0.663 18.324 19.000 -0.022 0.000 0.814 62 A HN 0.366 nan 8.150 nan 0.000 0.444 63 H N -0.701 118.401 119.070 0.054 0.000 2.403 63 H HA 0.082 4.638 4.556 0.001 0.000 0.298 63 H C 2.160 177.587 175.328 0.165 0.000 1.059 63 H CA 1.550 57.708 56.048 0.182 0.000 1.363 63 H CB -0.418 29.597 29.762 0.421 0.000 1.410 63 H HN 0.342 nan 8.280 nan 0.000 0.528 64 G N 0.454 109.329 108.800 0.126 0.000 2.422 64 G HA2 -0.346 3.615 3.960 0.001 0.000 0.218 64 G HA3 -0.346 3.615 3.960 0.001 0.000 0.218 64 G C 1.698 176.620 174.900 0.038 0.000 1.146 64 G CA 0.921 46.058 45.100 0.062 0.000 0.769 64 G HN 0.471 nan 8.290 nan 0.000 0.547 65 K N 0.782 121.204 120.400 0.037 0.000 2.032 65 K HA -0.116 4.204 4.320 0.001 0.000 0.209 65 K C 2.404 179.035 176.600 0.051 0.000 1.048 65 K CA 1.609 57.921 56.287 0.042 0.000 0.927 65 K CB -0.199 32.321 32.500 0.034 0.000 0.712 65 K HN 0.255 nan 8.250 nan 0.000 0.441 66 K N 0.218 120.625 120.400 0.012 0.000 2.057 66 K HA -0.109 4.211 4.320 0.001 0.000 0.207 66 K C 2.074 178.697 176.600 0.039 0.000 1.049 66 K CA 1.533 57.824 56.287 0.007 0.000 0.931 66 K CB -0.169 32.301 32.500 -0.048 0.000 0.714 66 K HN 0.003 nan 8.250 nan 0.000 0.440 67 V N 1.546 121.464 119.914 0.006 0.000 2.287 67 V HA -0.232 3.889 4.120 0.001 0.000 0.248 67 V C 2.163 178.449 176.094 0.320 0.000 1.053 67 V CA 1.590 63.971 62.300 0.135 0.000 1.027 67 V CB -0.324 31.582 31.823 0.138 0.000 0.646 67 V HN 0.199 nan 8.190 nan 0.000 0.447 68 L N -0.453 120.931 121.223 0.268 0.000 2.240 68 L HA -0.053 4.287 4.340 0.001 0.000 0.211 68 L C 2.037 179.139 176.870 0.387 0.000 1.106 68 L CA 1.373 56.433 54.840 0.366 0.000 0.793 68 L CB -0.590 41.608 42.059 0.231 0.000 0.927 68 L HN 0.274 nan 8.230 nan 0.000 0.446 69 D N -0.998 119.553 120.400 0.253 0.000 2.123 69 D HA -0.154 4.487 4.640 0.001 0.000 0.196 69 D C 2.314 178.745 176.300 0.218 0.000 0.992 69 D CA 1.388 55.517 54.000 0.214 0.000 0.833 69 D CB 0.054 40.933 40.800 0.132 0.000 0.954 69 D HN 0.183 nan 8.370 nan 0.000 0.455 70 S N -0.235 115.599 115.700 0.224 0.000 2.368 70 S HA -0.098 4.372 4.470 0.001 0.000 0.224 70 S C 1.826 176.587 174.600 0.268 0.000 1.029 70 S CA 0.472 58.803 58.200 0.218 0.000 0.988 70 S CB -0.340 63.012 63.200 0.252 0.000 0.838 70 S HN 0.216 nan 8.310 nan 0.000 0.462 71 F N 2.214 122.305 119.950 0.235 0.000 2.134 71 F HA -0.119 4.408 4.527 0.001 0.000 0.299 71 F C 2.750 178.550 175.800 0.001 0.000 1.097 71 F CA 1.145 59.233 58.000 0.146 0.000 1.264 71 F CB -0.578 38.485 39.000 0.105 0.000 1.001 71 F HN 0.095 nan 8.300 nan 0.000 0.479 72 S N -0.256 115.649 115.700 0.342 0.000 2.419 72 S HA -0.234 4.237 4.470 0.001 0.000 0.235 72 S C 1.772 176.435 174.600 0.105 0.000 1.019 72 S CA 1.431 59.803 58.200 0.288 0.000 0.982 72 S CB -0.502 63.004 63.200 0.510 0.000 0.789 72 S HN 0.413 nan 8.310 nan 0.000 0.490 73 N N 1.448 120.199 118.700 0.084 0.000 2.207 73 N HA -0.001 4.739 4.740 0.001 0.000 0.182 73 N C 1.813 177.301 175.510 -0.038 0.000 1.020 73 N CA 1.451 54.509 53.050 0.012 0.000 0.858 73 N CB -0.825 37.627 38.487 -0.059 0.000 0.991 73 N HN 0.294 nan 8.380 nan 0.000 0.427 74 G N 0.727 109.475 108.800 -0.085 0.000 2.440 74 G HA2 -0.211 3.749 3.960 0.001 0.000 0.218 74 G HA3 -0.211 3.749 3.960 0.001 0.000 0.218 74 G C 1.453 176.324 174.900 -0.047 0.000 1.154 74 G CA 0.830 45.908 45.100 -0.036 0.000 0.767 74 G HN 0.228 nan 8.290 nan 0.000 0.552 75 M N 0.629 120.153 119.600 -0.126 0.000 2.149 75 M HA -0.026 4.455 4.480 0.001 0.000 0.261 75 M C 2.289 178.484 176.300 -0.176 0.000 1.064 75 M CA 1.076 56.244 55.300 -0.220 0.000 1.102 75 M CB -0.679 31.637 32.600 -0.474 0.000 1.369 75 M HN 0.160 nan 8.290 nan 0.000 0.408 76 K N -0.557 119.732 120.400 -0.185 0.000 2.365 76 K HA -0.050 4.270 4.320 0.001 0.000 0.199 76 K C 0.394 176.632 176.600 -0.602 0.000 1.045 76 K CA 0.835 56.909 56.287 -0.354 0.000 0.962 76 K CB -0.043 32.219 32.500 -0.397 0.000 0.759 76 K HN 0.534 nan 8.250 nan 0.000 0.469 77 H N 0.285 119.289 119.070 -0.111 0.000 2.624 77 H HA 0.193 4.749 4.556 0.001 0.000 0.233 77 H C 1.130 176.400 175.328 -0.096 0.000 1.376 77 H CA -0.162 55.819 56.048 -0.112 0.000 1.137 77 H CB 0.104 29.773 29.762 -0.154 0.000 1.867 77 H HN -0.041 nan 8.280 nan 0.000 0.547 78 L N -0.244 120.961 121.223 -0.029 0.000 2.265 78 L HA -0.129 4.211 4.340 0.001 0.000 0.215 78 L C 1.205 178.065 176.870 -0.018 0.000 1.117 78 L CA 1.118 55.939 54.840 -0.032 0.000 0.782 78 L CB 0.050 42.069 42.059 -0.067 0.000 0.914 78 L HN 0.164 nan 8.230 nan 0.000 0.441 79 D N -0.905 119.489 120.400 -0.011 0.000 2.339 79 D HA -0.025 4.616 4.640 0.001 0.000 0.217 79 D C 0.253 176.546 176.300 -0.012 0.000 1.050 79 D CA 0.675 54.668 54.000 -0.011 0.000 0.856 79 D CB 0.337 41.129 40.800 -0.012 0.000 0.922 79 D HN 0.181 nan 8.370 nan 0.000 0.518 80 D N -0.165 120.229 120.400 -0.009 0.000 3.256 80 D HA 0.094 4.735 4.640 0.001 0.000 0.332 80 D C 1.328 177.590 176.300 -0.064 0.000 1.327 80 D CA -0.132 53.842 54.000 -0.043 0.000 0.735 80 D CB -0.144 40.623 40.800 -0.055 0.000 1.280 80 D HN -0.094 nan 8.370 nan 0.000 0.572 81 L N 0.277 121.487 121.223 -0.021 0.000 2.083 81 L HA -0.128 4.212 4.340 0.001 0.000 0.209 81 L C 2.228 179.124 176.870 0.044 0.000 1.083 81 L CA 1.037 55.907 54.840 0.049 0.000 0.752 81 L CB -0.214 41.925 42.059 0.133 0.000 0.899 81 L HN 0.134 nan 8.230 nan 0.000 0.433 82 K N 0.140 120.502 120.400 -0.064 0.000 2.032 82 K HA -0.132 4.188 4.320 0.001 0.000 0.209 82 K C 2.177 178.686 176.600 -0.151 0.000 1.048 82 K CA 1.498 57.688 56.287 -0.161 0.000 0.927 82 K CB -0.631 31.665 32.500 -0.340 0.000 0.712 82 K HN 0.384 nan 8.250 nan 0.000 0.441 83 G N 0.691 109.395 108.800 -0.160 0.000 2.408 83 G HA2 -0.211 3.749 3.960 0.001 0.000 0.217 83 G HA3 -0.211 3.749 3.960 0.001 0.000 0.217 83 G C 1.480 176.252 174.900 -0.214 0.000 1.150 83 G CA 1.124 46.125 45.100 -0.165 0.000 0.776 83 G HN 0.211 nan 8.290 nan 0.000 0.542 84 T N 0.800 115.179 114.554 -0.293 0.000 2.788 84 T HA -0.059 4.292 4.350 0.001 0.000 0.268 84 T C 1.582 175.955 174.700 -0.544 0.000 1.044 84 T CA 0.878 62.680 62.100 -0.497 0.000 1.139 84 T CB -0.249 68.225 68.868 -0.657 0.000 0.867 84 T HN 0.245 nan 8.240 nan 0.000 0.454 85 F N 0.545 120.383 119.950 -0.187 0.000 2.664 85 F HA 0.533 5.061 4.527 0.001 0.000 0.303 85 F C 2.030 177.729 175.800 -0.167 0.000 1.092 85 F CA -0.782 57.101 58.000 -0.195 0.000 1.305 85 F CB -0.543 38.304 39.000 -0.254 0.000 1.054 85 F HN 0.067 nan 8.300 nan 0.000 0.565 86 A N 0.661 123.465 122.820 -0.027 0.000 1.903 86 A HA -0.219 4.102 4.320 0.001 0.000 0.219 86 A C 2.519 180.088 177.584 -0.025 0.000 1.191 86 A CA 2.199 54.214 52.037 -0.037 0.000 0.638 86 A CB -1.109 17.853 19.000 -0.063 0.000 0.823 86 A HN 0.323 nan 8.150 nan 0.000 0.451 87 A N -0.592 122.211 122.820 -0.029 0.000 1.877 87 A HA -0.043 4.277 4.320 0.001 0.000 0.216 87 A C 2.192 179.787 177.584 0.017 0.000 1.186 87 A CA 1.540 53.568 52.037 -0.014 0.000 0.620 87 A CB -0.588 18.399 19.000 -0.022 0.000 0.822 87 A HN 0.487 nan 8.150 nan 0.000 0.443 88 L N -0.893 120.363 121.223 0.055 0.000 2.141 88 L HA -0.129 4.211 4.340 0.001 0.000 0.209 88 L C 2.893 179.810 176.870 0.079 0.000 1.094 88 L CA 1.304 56.215 54.840 0.118 0.000 0.763 88 L CB -0.336 41.807 42.059 0.140 0.000 0.908 88 L HN 0.482 nan 8.230 nan 0.000 0.437 89 S N -0.354 115.327 115.700 -0.032 0.000 2.356 89 S HA -0.200 4.271 4.470 0.001 0.000 0.223 89 S C 1.832 176.382 174.600 -0.083 0.000 1.032 89 S CA 1.303 59.444 58.200 -0.099 0.000 1.005 89 S CB -0.060 63.085 63.200 -0.092 0.000 0.867 89 S HN 0.398 nan 8.310 nan 0.000 0.449 90 E N 0.286 120.450 120.200 -0.059 0.000 2.049 90 E HA -0.217 4.133 4.350 0.001 0.000 0.198 90 E C 2.113 178.664 176.600 -0.083 0.000 1.007 90 E CA 1.589 57.945 56.400 -0.074 0.000 0.809 90 E CB -0.369 29.304 29.700 -0.046 0.000 0.749 90 E HN 0.423 nan 8.360 nan 0.000 0.450 91 L N 0.488 121.684 121.223 -0.045 0.000 2.017 91 L HA -0.183 4.158 4.340 0.001 0.000 0.208 91 L C 2.028 178.816 176.870 -0.136 0.000 1.073 91 L CA 2.038 56.828 54.840 -0.083 0.000 0.745 91 L CB -0.451 41.562 42.059 -0.077 0.000 0.894 91 L HN 0.088 nan 8.230 nan 0.000 0.432 92 H N -1.993 117.018 119.070 -0.099 0.000 2.428 92 H HA -0.039 4.517 4.556 0.001 0.000 0.296 92 H C 2.164 177.462 175.328 -0.050 0.000 1.062 92 H CA 1.820 57.842 56.048 -0.044 0.000 1.350 92 H CB -0.193 29.558 29.762 -0.019 0.000 1.403 92 H HN 0.421 nan 8.280 nan 0.000 0.533 93 C N -0.486 118.750 119.300 -0.107 0.000 2.568 93 C HA 0.017 4.478 4.460 0.001 0.000 0.284 93 C C 2.205 176.899 174.990 -0.494 0.000 1.338 93 C CA 0.302 59.052 59.018 -0.447 0.000 1.724 93 C CB 0.048 27.213 27.740 -0.958 0.000 2.131 93 C HN 0.608 nan 8.230 nan 0.000 0.513 94 D N 0.867 121.032 120.400 -0.390 0.000 2.240 94 D HA -0.045 4.595 4.640 0.001 0.000 0.206 94 D C 1.970 178.053 176.300 -0.362 0.000 0.963 94 D CA 0.865 54.651 54.000 -0.358 0.000 0.863 94 D CB -0.133 40.572 40.800 -0.159 0.000 0.973 94 D HN 0.475 nan 8.370 nan 0.000 0.501 95 K N 0.660 120.919 120.400 -0.234 0.000 2.078 95 K HA 0.117 4.437 4.320 0.001 0.000 0.203 95 K C 2.272 178.852 176.600 -0.034 0.000 1.043 95 K CA 0.328 56.558 56.287 -0.095 0.000 0.960 95 K CB -0.140 32.323 32.500 -0.060 0.000 0.761 95 K HN 0.164 nan 8.250 nan 0.000 0.448 96 L N 0.354 121.530 121.223 -0.079 0.000 2.513 96 L HA 0.133 4.473 4.340 0.001 0.000 0.222 96 L C -0.075 176.948 176.870 0.254 0.000 1.096 96 L CA -0.004 54.876 54.840 0.066 0.000 0.857 96 L CB -0.500 41.511 42.059 -0.081 0.000 1.026 96 L HN 0.319 nan 8.230 nan 0.000 0.469 97 H N -0.388 118.795 119.070 0.188 0.000 2.557 97 H HA -0.125 4.431 4.556 0.001 0.000 0.319 97 H C 0.056 175.567 175.328 0.305 0.000 1.102 97 H CA 0.023 56.242 56.048 0.286 0.000 1.126 97 H CB -1.821 28.081 29.762 0.233 0.000 1.498 97 H HN 0.084 nan 8.280 nan 0.000 0.411 98 V N 1.424 121.464 119.914 0.210 0.000 2.521 98 V HA -0.049 4.071 4.120 0.001 0.000 0.286 98 V C 1.289 177.392 176.094 0.015 0.000 1.034 98 V CA 0.031 62.297 62.300 -0.058 0.000 1.045 98 V CB 1.409 33.078 31.823 -0.257 0.000 0.974 98 V HN 0.364 nan 8.190 nan 0.000 0.480 99 D N 7.894 128.287 120.400 -0.011 0.000 2.458 99 D HA 0.053 4.694 4.640 0.001 0.000 0.243 99 D C -1.297 174.717 176.300 -0.476 0.000 1.146 99 D CA -1.258 52.635 54.000 -0.178 0.000 0.877 99 D CB 1.889 42.629 40.800 -0.100 0.000 1.176 99 D HN 0.302 nan 8.370 nan 0.000 0.461 100 P HA -0.176 nan 4.420 nan 0.000 0.221 100 P C 1.016 178.002 177.300 -0.523 0.000 1.145 100 P CA 0.874 63.496 63.100 -0.796 0.000 0.795 100 P CB 0.377 31.975 31.700 -0.170 0.000 0.775 101 E N 0.882 120.910 120.200 -0.288 0.000 2.118 101 E HA -0.193 4.157 4.350 0.001 0.000 0.195 101 E C 1.797 178.329 176.600 -0.114 0.000 0.992 101 E CA 1.376 57.692 56.400 -0.140 0.000 0.804 101 E CB -0.871 28.772 29.700 -0.095 0.000 0.741 101 E HN 0.164 nan 8.360 nan 0.000 0.458 102 N N -0.345 118.254 118.700 -0.168 0.000 2.309 102 N HA -0.131 4.610 4.740 0.001 0.000 0.182 102 N C 1.310 176.850 175.510 0.049 0.000 1.018 102 N CA 0.947 53.966 53.050 -0.051 0.000 0.876 102 N CB -0.258 38.236 38.487 0.011 0.000 0.972 102 N HN 0.246 nan 8.380 nan 0.000 0.434 103 F N 1.752 121.710 119.950 0.015 0.000 2.186 103 F HA -0.009 4.519 4.527 0.001 0.000 0.299 103 F C 2.240 178.049 175.800 0.015 0.000 1.090 103 F CA 0.555 58.545 58.000 -0.016 0.000 1.307 103 F CB -0.703 38.254 39.000 -0.072 0.000 1.019 103 F HN -0.046 nan 8.300 nan 0.000 0.489 104 K N 0.378 120.883 120.400 0.174 0.000 2.057 104 K HA -0.099 4.221 4.320 0.001 0.000 0.206 104 K C 2.154 178.808 176.600 0.090 0.000 1.050 104 K CA 1.106 57.463 56.287 0.117 0.000 0.935 104 K CB -0.491 32.051 32.500 0.071 0.000 0.715 104 K HN 0.211 nan 8.250 nan 0.000 0.439 105 L N 0.567 121.808 121.223 0.030 0.000 2.012 105 L HA -0.215 4.126 4.340 0.001 0.000 0.210 105 L C 2.432 179.341 176.870 0.064 0.000 1.073 105 L CA 0.821 55.633 54.840 -0.047 0.000 0.748 105 L CB -0.455 41.432 42.059 -0.287 0.000 0.891 105 L HN 0.197 nan 8.230 nan 0.000 0.431 106 L N 0.255 121.547 121.223 0.115 0.000 2.046 106 L HA -0.064 4.277 4.340 0.001 0.000 0.208 106 L C 2.377 179.335 176.870 0.148 0.000 1.077 106 L CA 2.026 56.961 54.840 0.157 0.000 0.747 106 L CB -1.089 41.094 42.059 0.206 0.000 0.896 106 L HN 0.142 nan 8.230 nan 0.000 0.432 107 G N -0.745 108.170 108.800 0.191 0.000 2.476 107 G HA2 -0.355 3.605 3.960 0.001 0.000 0.218 107 G HA3 -0.355 3.605 3.960 0.001 0.000 0.218 107 G C 1.449 176.421 174.900 0.119 0.000 1.164 107 G CA 1.144 46.356 45.100 0.186 0.000 0.768 107 G HN 0.578 nan 8.290 nan 0.000 0.560 108 N N -0.191 118.583 118.700 0.124 0.000 2.084 108 N HA -0.112 4.628 4.740 0.001 0.000 0.190 108 N C 2.247 177.824 175.510 0.112 0.000 1.030 108 N CA 1.082 54.206 53.050 0.123 0.000 0.849 108 N CB -0.131 38.432 38.487 0.128 0.000 1.012 108 N HN 0.173 nan 8.380 nan 0.000 0.423 109 V N 1.471 121.457 119.914 0.120 0.000 2.332 109 V HA -0.198 3.922 4.120 0.001 0.000 0.248 109 V C 2.222 178.324 176.094 0.014 0.000 1.055 109 V CA 1.177 63.532 62.300 0.092 0.000 1.038 109 V CB -0.504 31.395 31.823 0.126 0.000 0.651 109 V HN 0.311 nan 8.190 nan 0.000 0.450 110 L N 0.025 121.232 121.223 -0.026 0.000 2.042 110 L HA -0.148 4.192 4.340 0.001 0.000 0.210 110 L C 2.370 179.178 176.870 -0.104 0.000 1.076 110 L CA 1.921 56.687 54.840 -0.122 0.000 0.749 110 L CB -0.606 41.285 42.059 -0.279 0.000 0.893 110 L HN 0.136 nan 8.230 nan 0.000 0.432 111 V N -1.202 118.707 119.914 -0.009 0.000 2.287 111 V HA -0.304 3.816 4.120 0.001 0.000 0.248 111 V C 2.532 178.650 176.094 0.039 0.000 1.053 111 V CA 1.694 64.034 62.300 0.068 0.000 1.027 111 V CB -0.569 31.379 31.823 0.207 0.000 0.646 111 V HN 0.359 nan 8.190 nan 0.000 0.447 112 V N -0.222 119.722 119.914 0.051 0.000 2.282 112 V HA -0.272 3.848 4.120 0.001 0.000 0.249 112 V C 2.423 178.500 176.094 -0.027 0.000 1.057 112 V CA 2.204 64.528 62.300 0.039 0.000 1.032 112 V CB -0.608 31.243 31.823 0.047 0.000 0.645 112 V HN 0.418 nan 8.190 nan 0.000 0.447 113 V N -0.377 119.493 119.914 -0.074 0.000 2.343 113 V HA -0.262 3.858 4.120 0.001 0.000 0.247 113 V C 2.304 178.271 176.094 -0.211 0.000 1.051 113 V CA 1.968 64.196 62.300 -0.120 0.000 1.036 113 V CB -0.561 31.155 31.823 -0.177 0.000 0.654 113 V HN 0.450 nan 8.190 nan 0.000 0.451 114 L N 0.027 121.064 121.223 -0.311 0.000 2.042 114 L HA -0.188 4.153 4.340 0.001 0.000 0.210 114 L C 2.733 179.343 176.870 -0.434 0.000 1.076 114 L CA 1.648 56.230 54.840 -0.431 0.000 0.749 114 L CB -0.801 40.714 42.059 -0.907 0.000 0.893 114 L HN 0.373 nan 8.230 nan 0.000 0.432 115 A N -0.195 122.405 122.820 -0.367 0.000 1.902 115 A HA -0.235 4.085 4.320 0.001 0.000 0.217 115 A C 2.440 180.046 177.584 0.036 0.000 1.181 115 A CA 1.635 53.688 52.037 0.027 0.000 0.623 115 A CB -0.545 18.592 19.000 0.228 0.000 0.818 115 A HN 0.307 nan 8.150 nan 0.000 0.443 116 R N -1.726 118.768 120.500 -0.011 0.000 2.092 116 R HA -0.161 4.179 4.340 0.001 0.000 0.231 116 R C 1.987 178.215 176.300 -0.120 0.000 1.119 116 R CA 1.700 57.783 56.100 -0.028 0.000 0.970 116 R CB -0.271 30.027 30.300 -0.003 0.000 0.864 116 R HN 0.676 nan 8.270 nan 0.000 0.440 117 H N -1.924 116.915 119.070 -0.385 0.000 2.436 117 H HA -0.002 4.555 4.556 0.001 0.000 0.294 117 H C 0.596 175.436 175.328 -0.814 0.000 1.048 117 H CA 1.492 57.100 56.048 -0.733 0.000 1.353 117 H CB 0.305 29.359 29.762 -1.181 0.000 1.414 117 H HN 0.159 nan 8.280 nan 0.000 0.536 118 F N -1.726 118.254 119.950 0.050 0.000 2.767 118 F HA 0.294 4.821 4.527 0.001 0.000 0.323 118 F C 1.964 177.842 175.800 0.131 0.000 1.091 118 F CA 0.367 58.428 58.000 0.100 0.000 1.192 118 F CB 0.129 39.279 39.000 0.250 0.000 1.056 118 F HN 0.228 nan 8.300 nan 0.000 0.571 119 G N 1.601 110.530 108.800 0.214 0.000 2.699 119 G HA2 -0.563 3.397 3.960 0.001 0.000 0.347 119 G HA3 -0.563 3.397 3.960 0.001 0.000 0.347 119 G C 1.445 176.465 174.900 0.201 0.000 1.225 119 G CA 1.473 46.671 45.100 0.163 0.000 0.973 119 G HN 0.288 nan 8.290 nan 0.000 0.551 120 K N 0.952 121.442 120.400 0.150 0.000 2.113 120 K HA -0.085 4.236 4.320 0.001 0.000 0.208 120 K C 2.480 179.172 176.600 0.152 0.000 1.047 120 K CA 2.637 58.999 56.287 0.125 0.000 0.928 120 K CB -0.478 32.077 32.500 0.092 0.000 0.716 120 K HN 0.702 nan 8.250 nan 0.000 0.446 121 E N -1.299 119.036 120.200 0.226 0.000 2.208 121 E HA -0.110 4.240 4.350 0.001 0.000 0.193 121 E C -0.088 176.643 176.600 0.219 0.000 0.988 121 E CA 0.159 56.711 56.400 0.253 0.000 0.828 121 E CB -0.076 29.854 29.700 0.382 0.000 0.763 121 E HN 0.178 nan 8.360 nan 0.000 0.478 122 F N 3.094 123.078 119.950 0.056 0.000 2.678 122 F HA 0.019 4.546 4.527 0.001 0.000 0.358 122 F C 0.553 176.308 175.800 -0.075 0.000 1.256 122 F CA -0.387 57.536 58.000 -0.127 0.000 1.278 122 F CB -0.697 38.292 39.000 -0.017 0.000 1.681 122 F HN -0.220 nan 8.300 nan 0.000 0.661 123 T N 1.978 116.407 114.554 -0.208 0.000 2.802 123 T HA 0.162 4.513 4.350 0.001 0.000 0.305 123 T C -1.425 173.111 174.700 -0.274 0.000 1.053 123 T CA -1.364 60.634 62.100 -0.169 0.000 1.058 123 T CB 1.040 69.844 68.868 -0.106 0.000 0.988 123 T HN 0.181 nan 8.240 nan 0.000 0.539 124 P HA -0.136 nan 4.420 nan 0.000 0.216 124 P C 1.746 178.947 177.300 -0.165 0.000 1.154 124 P CA 0.684 63.693 63.100 -0.150 0.000 0.865 124 P CB -0.216 31.437 31.700 -0.079 0.000 0.789 125 V N -0.928 118.904 119.914 -0.137 0.000 2.307 125 V HA -0.203 3.917 4.120 0.001 0.000 0.245 125 V C 2.418 178.422 176.094 -0.149 0.000 1.045 125 V CA 1.498 63.730 62.300 -0.113 0.000 1.024 125 V CB -1.235 30.542 31.823 -0.077 0.000 0.651 125 V HN 0.039 nan 8.190 nan 0.000 0.449 126 L N 0.060 121.159 121.223 -0.207 0.000 2.042 126 L HA -0.208 4.133 4.340 0.001 0.000 0.210 126 L C 2.535 179.244 176.870 -0.268 0.000 1.076 126 L CA 2.093 56.799 54.840 -0.223 0.000 0.749 126 L CB -0.945 40.924 42.059 -0.317 0.000 0.893 126 L HN 0.406 nan 8.230 nan 0.000 0.432 127 Q N -0.844 118.585 119.800 -0.619 0.000 2.084 127 Q HA -0.227 4.113 4.340 0.001 0.000 0.202 127 Q C 2.086 178.008 176.000 -0.130 0.000 0.978 127 Q CA 1.875 57.304 55.803 -0.623 0.000 0.844 127 Q CB -0.128 28.183 28.738 -0.711 0.000 0.898 127 Q HN 0.604 nan 8.270 nan 0.000 0.426 128 A N 1.453 124.201 122.820 -0.121 0.000 1.892 128 A HA -0.245 4.076 4.320 0.001 0.000 0.218 128 A C 1.721 179.295 177.584 -0.018 0.000 1.188 128 A CA 1.973 53.983 52.037 -0.046 0.000 0.631 128 A CB -0.752 18.215 19.000 -0.056 0.000 0.822 128 A HN 0.479 nan 8.150 nan 0.000 0.447 129 D N -1.025 119.347 120.400 -0.047 0.000 2.123 129 D HA -0.137 4.503 4.640 0.001 0.000 0.196 129 D C 1.536 177.780 176.300 -0.092 0.000 0.992 129 D CA 1.192 55.137 54.000 -0.091 0.000 0.833 129 D CB -0.412 40.291 40.800 -0.161 0.000 0.954 129 D HN 0.499 nan 8.370 nan 0.000 0.455 130 F N 1.079 121.033 119.950 0.008 0.000 2.407 130 F HA -0.043 4.484 4.527 0.001 0.000 0.299 130 F C 2.506 178.361 175.800 0.093 0.000 1.097 130 F CA 0.581 58.635 58.000 0.090 0.000 1.422 130 F CB 0.052 39.182 39.000 0.218 0.000 1.067 130 F HN -0.132 nan 8.300 nan 0.000 0.539 131 Q N 0.400 120.330 119.800 0.217 0.000 2.172 131 Q HA -0.137 4.203 4.340 0.001 0.000 0.200 131 Q C 2.038 178.098 176.000 0.101 0.000 0.964 131 Q CA 1.028 56.921 55.803 0.150 0.000 0.855 131 Q CB -0.297 28.502 28.738 0.102 0.000 0.918 131 Q HN 0.438 nan 8.270 nan 0.000 0.444 132 K N 0.071 120.505 120.400 0.057 0.000 2.148 132 K HA -0.046 4.274 4.320 0.001 0.000 0.204 132 K C 2.127 178.746 176.600 0.031 0.000 1.050 132 K CA 0.885 57.188 56.287 0.027 0.000 0.942 132 K CB 0.130 32.623 32.500 -0.011 0.000 0.724 132 K HN 0.002 nan 8.250 nan 0.000 0.446 133 V N 1.339 121.277 119.914 0.040 0.000 2.379 133 V HA -0.183 3.938 4.120 0.001 0.000 0.245 133 V C 2.376 178.545 176.094 0.125 0.000 1.044 133 V CA 1.594 63.924 62.300 0.049 0.000 1.036 133 V CB -0.264 31.566 31.823 0.012 0.000 0.664 133 V HN 0.190 nan 8.190 nan 0.000 0.453 134 V N -0.713 119.320 119.914 0.199 0.000 2.427 134 V HA -0.075 4.046 4.120 0.001 0.000 0.248 134 V C 2.493 178.664 176.094 0.128 0.000 1.051 134 V CA 1.724 64.166 62.300 0.236 0.000 1.048 134 V CB -1.324 30.657 31.823 0.264 0.000 0.666 134 V HN 0.358 nan 8.190 nan 0.000 0.456 135 A N 1.577 124.457 122.820 0.099 0.000 1.908 135 A HA 0.013 4.333 4.320 0.001 0.000 0.218 135 A C 2.416 180.022 177.584 0.038 0.000 1.181 135 A CA 2.158 54.237 52.037 0.069 0.000 0.627 135 A CB -1.567 17.470 19.000 0.062 0.000 0.818 135 A HN 0.708 nan 8.150 nan 0.000 0.445 136 G N -0.663 108.151 108.800 0.023 0.000 2.421 136 G HA2 -0.118 3.842 3.960 0.001 0.000 0.216 136 G HA3 -0.118 3.842 3.960 0.001 0.000 0.216 136 G C 1.520 176.381 174.900 -0.066 0.000 1.171 136 G CA 1.282 46.380 45.100 -0.004 0.000 0.775 136 G HN 0.326 nan 8.290 nan 0.000 0.543 137 V N 1.510 121.346 119.914 -0.131 0.000 2.307 137 V HA -0.096 4.024 4.120 0.001 0.000 0.245 137 V C 3.333 179.174 176.094 -0.422 0.000 1.045 137 V CA 1.962 64.007 62.300 -0.425 0.000 1.024 137 V CB -0.841 30.598 31.823 -0.641 0.000 0.651 137 V HN 0.478 nan 8.190 nan 0.000 0.449 138 A N 0.544 123.260 122.820 -0.173 0.000 1.883 138 A HA -0.259 4.061 4.320 0.001 0.000 0.217 138 A C 2.058 179.651 177.584 0.015 0.000 1.186 138 A CA 2.261 54.281 52.037 -0.028 0.000 0.624 138 A CB -0.726 18.342 19.000 0.114 0.000 0.822 138 A HN 0.593 nan 8.150 nan 0.000 0.444 139 N N 0.428 119.131 118.700 0.005 0.000 2.120 139 N HA -0.090 4.650 4.740 0.001 0.000 0.188 139 N C 1.875 177.352 175.510 -0.056 0.000 1.024 139 N CA 1.659 54.724 53.050 0.025 0.000 0.852 139 N CB -0.688 37.833 38.487 0.057 0.000 1.003 139 N HN 0.467 nan 8.380 nan 0.000 0.424 140 A N 0.867 123.615 122.820 -0.120 0.000 1.908 140 A HA -0.068 4.253 4.320 0.001 0.000 0.218 140 A C 2.346 179.820 177.584 -0.184 0.000 1.181 140 A CA 1.005 52.963 52.037 -0.132 0.000 0.627 140 A CB -0.779 18.189 19.000 -0.054 0.000 0.818 140 A HN 0.242 nan 8.150 nan 0.000 0.445 141 L N -1.125 119.872 121.223 -0.377 0.000 2.201 141 L HA -0.091 4.249 4.340 0.001 0.000 0.212 141 L C 2.642 179.359 176.870 -0.255 0.000 1.105 141 L CA 0.943 55.443 54.840 -0.567 0.000 0.775 141 L CB -0.152 41.163 42.059 -1.240 0.000 0.913 141 L HN 0.413 nan 8.230 nan 0.000 0.440 142 A N -2.386 120.463 122.820 0.048 0.000 2.275 142 A HA -0.101 4.219 4.320 0.001 0.000 0.212 142 A C 1.967 179.580 177.584 0.047 0.000 1.201 142 A CA 0.056 52.280 52.037 0.312 0.000 0.843 142 A CB -0.737 18.511 19.000 0.413 0.000 0.873 142 A HN 0.409 nan 8.150 nan 0.000 0.492 143 H N 0.402 119.336 119.070 -0.227 0.000 2.387 143 H HA -0.074 4.482 4.556 0.001 0.000 0.299 143 H C 1.582 176.815 175.328 -0.159 0.000 1.090 143 H CA 1.264 57.092 56.048 -0.367 0.000 1.332 143 H CB 0.185 29.788 29.762 -0.266 0.000 1.386 143 H HN 0.242 nan 8.280 nan 0.000 0.516 144 R N 0.194 120.628 120.500 -0.110 0.000 2.293 144 R HA -0.130 4.210 4.340 0.001 0.000 0.219 144 R C 1.657 177.865 176.300 -0.152 0.000 1.091 144 R CA 0.559 56.566 56.100 -0.155 0.000 1.004 144 R CB -0.711 29.465 30.300 -0.208 0.000 0.865 144 R HN 0.496 nan 8.270 nan 0.000 0.469 145 Y N -0.602 119.712 120.300 0.023 0.000 2.365 145 Y HA 0.046 4.596 4.550 0.001 0.000 0.293 145 Y C 1.451 177.403 175.900 0.086 0.000 1.119 145 Y CA -0.210 57.929 58.100 0.065 0.000 1.203 145 Y CB -0.609 37.911 38.460 0.099 0.000 1.026 145 Y HN 0.148 nan 8.280 nan 0.000 0.549 146 H N 0.000 119.088 119.070 0.030 0.000 2.539 146 H HA 0.000 4.556 4.556 0.001 0.000 0.296 146 H CA 0.000 56.004 56.048 -0.074 0.000 1.023 146 H CB 0.000 29.589 29.762 -0.288 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496