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 1thb_1_D DATA FIRST_RESID 1 DATA SEQUENCE VHLTPEEKSA VTALWGKVNV DEVGGEALGR LLVVYPWTQR FFESFGDLST DATA SEQUENCE PDAVMGNPKV KAHGKKVLGA FSDGLAHLDN LKGTFATLSE LHCDKLHVDP DATA SEQUENCE ENFRLLGNVL VCVLAHHFGK EFTPPVQAAY QKVVAGVANA LAHKYH 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.146 176.094 0.086 0.000 1.182 1 V CA 0.000 62.281 62.300 -0.032 0.000 1.235 1 V CB 0.000 31.774 31.823 -0.081 0.000 1.184 2 H N 3.078 122.124 119.070 -0.040 0.000 3.680 2 H HA 0.460 5.016 4.556 0.001 0.000 0.204 2 H C -0.763 174.540 175.328 -0.042 0.000 1.738 2 H CA -0.247 55.780 56.048 -0.036 0.000 1.409 2 H CB -0.008 29.736 29.762 -0.030 0.000 1.730 2 H HN 0.583 nan 8.280 nan 0.000 0.684 3 L N 1.821 123.073 121.223 0.048 0.000 2.295 3 L HA 0.181 4.522 4.340 0.001 0.000 0.285 3 L C 0.538 177.407 176.870 -0.002 0.000 1.035 3 L CA -0.505 54.328 54.840 -0.011 0.000 0.806 3 L CB 1.878 43.904 42.059 -0.054 0.000 1.214 3 L HN 0.318 nan 8.230 nan 0.000 0.426 4 T N 4.937 119.485 114.554 -0.010 0.000 2.898 4 T HA 0.103 4.454 4.350 0.001 0.000 0.301 4 T C -1.733 172.951 174.700 -0.028 0.000 1.049 4 T CA -0.817 61.273 62.100 -0.015 0.000 1.095 4 T CB 1.301 70.160 68.868 -0.015 0.000 0.976 4 T HN 0.433 nan 8.240 nan 0.000 0.539 5 P HA -0.062 nan 4.420 nan 0.000 0.217 5 P C 1.393 178.676 177.300 -0.028 0.000 1.151 5 P CA 0.602 63.685 63.100 -0.029 0.000 0.828 5 P CB 0.181 31.866 31.700 -0.025 0.000 0.788 6 E N 0.255 120.441 120.200 -0.024 0.000 2.347 6 E HA -0.142 4.209 4.350 0.001 0.000 0.196 6 E C 1.512 178.096 176.600 -0.027 0.000 1.008 6 E CA 1.002 57.389 56.400 -0.020 0.000 0.852 6 E CB -0.744 28.946 29.700 -0.016 0.000 0.783 6 E HN 0.432 nan 8.360 nan 0.000 0.505 7 E N 1.300 121.479 120.200 -0.036 0.000 2.024 7 E HA -0.022 4.328 4.350 0.001 0.000 0.190 7 E C 2.034 178.588 176.600 -0.077 0.000 0.974 7 E CA 0.352 56.721 56.400 -0.052 0.000 0.810 7 E CB 0.057 29.725 29.700 -0.054 0.000 0.775 7 E HN 0.113 nan 8.360 nan 0.000 0.453 8 K N 1.095 121.451 120.400 -0.074 0.000 2.074 8 K HA -0.160 4.160 4.320 0.001 0.000 0.209 8 K C 2.443 179.004 176.600 -0.065 0.000 1.048 8 K CA 1.695 57.930 56.287 -0.087 0.000 0.926 8 K CB -0.522 31.936 32.500 -0.069 0.000 0.713 8 K HN 0.117 nan 8.250 nan 0.000 0.444 9 S N 1.041 116.717 115.700 -0.040 0.000 2.402 9 S HA -0.058 4.412 4.470 0.001 0.000 0.229 9 S C 2.284 176.884 174.600 -0.001 0.000 1.021 9 S CA 0.971 59.160 58.200 -0.017 0.000 0.974 9 S CB -0.146 63.047 63.200 -0.011 0.000 0.800 9 S HN 0.321 nan 8.310 nan 0.000 0.484 10 A N 0.987 123.802 122.820 -0.010 0.000 1.970 10 A HA 0.233 4.553 4.320 0.001 0.000 0.216 10 A C 2.336 179.966 177.584 0.077 0.000 1.170 10 A CA 1.164 53.214 52.037 0.021 0.000 0.645 10 A CB -0.771 18.232 19.000 0.005 0.000 0.816 10 A HN 0.438 nan 8.150 nan 0.000 0.447 11 V N -0.835 119.064 119.914 -0.025 0.000 2.283 11 V HA -0.180 3.941 4.120 0.001 0.000 0.243 11 V C 2.738 178.916 176.094 0.140 0.000 1.039 11 V CA 2.437 64.653 62.300 -0.140 0.000 1.016 11 V CB -1.059 30.485 31.823 -0.465 0.000 0.650 11 V HN 0.549 nan 8.190 nan 0.000 0.449 12 T N 0.440 115.034 114.554 0.066 0.000 2.635 12 T HA -0.243 4.108 4.350 0.001 0.000 0.267 12 T C 2.002 176.814 174.700 0.187 0.000 1.040 12 T CA 2.006 64.175 62.100 0.115 0.000 1.156 12 T CB -0.489 68.397 68.868 0.030 0.000 0.863 12 T HN 0.557 nan 8.240 nan 0.000 0.430 13 A N 0.460 123.355 122.820 0.125 0.000 1.933 13 A HA -0.014 4.306 4.320 0.001 0.000 0.218 13 A C 2.222 179.856 177.584 0.084 0.000 1.175 13 A CA 1.372 53.466 52.037 0.096 0.000 0.628 13 A CB -0.667 18.365 19.000 0.053 0.000 0.814 13 A HN 0.443 nan 8.150 nan 0.000 0.444 14 L N -1.796 119.497 121.223 0.117 0.000 2.209 14 L HA 0.026 4.366 4.340 0.001 0.000 0.207 14 L C 2.189 179.097 176.870 0.064 0.000 1.094 14 L CA 1.061 55.847 54.840 -0.090 0.000 0.790 14 L CB -0.391 41.633 42.059 -0.058 0.000 0.932 14 L HN 0.677 nan 8.230 nan 0.000 0.447 15 W N 0.339 121.715 121.300 0.127 0.000 2.342 15 W HA -0.182 4.478 4.660 0.001 0.000 0.297 15 W C 1.891 178.497 176.519 0.144 0.000 1.213 15 W CA 1.209 58.672 57.345 0.197 0.000 1.251 15 W CB -0.229 29.371 29.460 0.235 0.000 1.136 15 W HN 0.363 nan 8.180 nan 0.000 0.526 16 G N 0.680 109.614 108.800 0.224 0.000 2.462 16 G HA2 -0.287 3.673 3.960 0.001 0.000 0.220 16 G HA3 -0.287 3.673 3.960 0.001 0.000 0.220 16 G C 1.476 176.392 174.900 0.026 0.000 1.121 16 G CA 0.718 45.882 45.100 0.106 0.000 0.758 16 G HN 0.243 nan 8.290 nan 0.000 0.559 17 K N -0.084 120.344 120.400 0.047 0.000 2.444 17 K HA 0.167 4.487 4.320 0.001 0.000 0.193 17 K C 0.163 176.857 176.600 0.156 0.000 1.024 17 K CA -0.221 56.148 56.287 0.136 0.000 1.077 17 K CB 0.645 33.291 32.500 0.244 0.000 0.833 17 K HN 0.159 nan 8.250 nan 0.000 0.517 18 V N 2.914 122.783 119.914 -0.076 0.000 2.530 18 V HA 0.006 4.127 4.120 0.001 0.000 0.282 18 V C 0.352 176.289 176.094 -0.262 0.000 1.048 18 V CA -0.750 61.392 62.300 -0.265 0.000 0.997 18 V CB 1.005 32.316 31.823 -0.853 0.000 0.987 18 V HN 0.224 nan 8.190 nan 0.000 0.477 19 N N 4.644 123.225 118.700 -0.198 0.000 2.482 19 N HA 0.097 4.838 4.740 0.001 0.000 0.242 19 N C 0.793 176.193 175.510 -0.183 0.000 1.100 19 N CA 0.046 53.008 53.050 -0.147 0.000 0.946 19 N CB 1.487 39.919 38.487 -0.092 0.000 1.227 19 N HN 0.410 nan 8.380 nan 0.000 0.508 20 V N 3.452 123.264 119.914 -0.170 0.000 2.332 20 V HA -0.259 3.861 4.120 0.001 0.000 0.248 20 V C 1.460 177.513 176.094 -0.067 0.000 1.055 20 V CA 1.764 63.996 62.300 -0.114 0.000 1.038 20 V CB -0.451 31.366 31.823 -0.010 0.000 0.651 20 V HN 0.567 nan 8.190 nan 0.000 0.450 21 D N -0.151 120.219 120.400 -0.050 0.000 2.106 21 D HA -0.189 4.451 4.640 0.001 0.000 0.191 21 D C 2.294 178.569 176.300 -0.042 0.000 0.997 21 D CA 1.788 55.767 54.000 -0.034 0.000 0.834 21 D CB -0.140 40.643 40.800 -0.029 0.000 0.956 21 D HN 0.569 nan 8.370 nan 0.000 0.448 22 E N -0.200 119.968 120.200 -0.053 0.000 2.046 22 E HA -0.075 4.275 4.350 0.001 0.000 0.190 22 E C 2.325 178.881 176.600 -0.073 0.000 0.982 22 E CA 0.540 56.918 56.400 -0.037 0.000 0.800 22 E CB 0.032 29.728 29.700 -0.008 0.000 0.756 22 E HN 0.089 nan 8.360 nan 0.000 0.449 23 V N 1.140 120.956 119.914 -0.163 0.000 2.358 23 V HA -0.175 3.946 4.120 0.001 0.000 0.246 23 V C 2.383 178.379 176.094 -0.162 0.000 1.047 23 V CA 1.994 64.127 62.300 -0.279 0.000 1.035 23 V CB -0.937 30.646 31.823 -0.399 0.000 0.658 23 V HN 0.403 nan 8.190 nan 0.000 0.452 24 G N -0.002 108.737 108.800 -0.102 0.000 2.442 24 G HA2 -0.168 3.793 3.960 0.001 0.000 0.219 24 G HA3 -0.168 3.793 3.960 0.001 0.000 0.219 24 G C 1.583 176.449 174.900 -0.056 0.000 1.141 24 G CA 0.986 46.049 45.100 -0.062 0.000 0.763 24 G HN 0.591 nan 8.290 nan 0.000 0.554 25 G N 0.459 109.231 108.800 -0.047 0.000 2.430 25 G HA2 -0.041 3.919 3.960 0.001 0.000 0.216 25 G HA3 -0.041 3.919 3.960 0.001 0.000 0.216 25 G C 1.520 176.400 174.900 -0.033 0.000 1.146 25 G CA 1.153 46.234 45.100 -0.032 0.000 0.793 25 G HN 0.556 nan 8.290 nan 0.000 0.537 26 E N 0.995 121.173 120.200 -0.037 0.000 2.051 26 E HA 0.025 4.375 4.350 0.001 0.000 0.192 26 E C 2.622 179.194 176.600 -0.046 0.000 0.991 26 E CA 1.539 57.925 56.400 -0.024 0.000 0.799 26 E CB -0.458 29.246 29.700 0.005 0.000 0.748 26 E HN 0.249 nan 8.360 nan 0.000 0.449 27 A N 0.796 123.573 122.820 -0.071 0.000 1.851 27 A HA -0.175 4.146 4.320 0.001 0.000 0.216 27 A C 2.273 179.831 177.584 -0.044 0.000 1.195 27 A CA 1.716 53.711 52.037 -0.071 0.000 0.622 27 A CB -1.065 17.878 19.000 -0.095 0.000 0.831 27 A HN 0.410 nan 8.150 nan 0.000 0.444 28 L N -0.071 121.126 121.223 -0.044 0.000 2.083 28 L HA -0.012 4.328 4.340 0.001 0.000 0.209 28 L C 2.463 179.297 176.870 -0.060 0.000 1.083 28 L CA 2.183 56.996 54.840 -0.044 0.000 0.752 28 L CB -0.948 41.085 42.059 -0.042 0.000 0.899 28 L HN 0.351 nan 8.230 nan 0.000 0.433 29 G N -1.007 107.764 108.800 -0.050 0.000 2.421 29 G HA2 -0.259 3.702 3.960 0.001 0.000 0.216 29 G HA3 -0.259 3.702 3.960 0.001 0.000 0.216 29 G C 1.766 176.631 174.900 -0.059 0.000 1.171 29 G CA 0.721 45.792 45.100 -0.048 0.000 0.775 29 G HN 0.347 nan 8.290 nan 0.000 0.543 30 R N -0.602 119.861 120.500 -0.061 0.000 2.096 30 R HA 0.010 4.350 4.340 0.001 0.000 0.235 30 R C 2.491 178.740 176.300 -0.085 0.000 1.127 30 R CA 1.035 57.085 56.100 -0.083 0.000 0.968 30 R CB -0.461 29.792 30.300 -0.079 0.000 0.861 30 R HN 0.371 nan 8.270 nan 0.000 0.440 31 L N 0.652 121.858 121.223 -0.028 0.000 2.017 31 L HA -0.154 4.187 4.340 0.001 0.000 0.208 31 L C 1.821 178.677 176.870 -0.024 0.000 1.073 31 L CA 1.673 56.542 54.840 0.048 0.000 0.745 31 L CB -0.331 41.772 42.059 0.074 0.000 0.894 31 L HN 0.063 nan 8.230 nan 0.000 0.432 32 L N -1.532 119.662 121.223 -0.049 0.000 2.201 32 L HA -0.120 4.220 4.340 0.001 0.000 0.212 32 L C 2.229 179.041 176.870 -0.096 0.000 1.105 32 L CA 1.087 55.894 54.840 -0.056 0.000 0.775 32 L CB -0.584 41.440 42.059 -0.058 0.000 0.913 32 L HN 0.111 nan 8.230 nan 0.000 0.440 33 V N -1.968 117.875 119.914 -0.120 0.000 2.300 33 V HA -0.140 3.980 4.120 0.001 0.000 0.241 33 V C 2.209 178.164 176.094 -0.232 0.000 1.034 33 V CA 1.255 63.474 62.300 -0.135 0.000 1.021 33 V CB -0.140 31.616 31.823 -0.112 0.000 0.662 33 V HN 0.157 nan 8.190 nan 0.000 0.458 34 V N -1.422 118.268 119.914 -0.373 0.000 2.453 34 V HA -0.121 3.999 4.120 0.001 0.000 0.247 34 V C 0.755 176.268 176.094 -0.968 0.000 1.048 34 V CA 1.349 63.239 62.300 -0.683 0.000 1.049 34 V CB -0.639 30.662 31.823 -0.870 0.000 0.672 34 V HN 0.603 nan 8.190 nan 0.000 0.457 35 Y N -0.024 120.032 120.300 -0.407 0.000 2.748 35 Y HA 0.405 4.956 4.550 0.001 0.000 0.359 35 Y C -1.757 173.576 175.900 -0.945 0.000 1.030 35 Y CA -3.156 54.336 58.100 -1.014 0.000 1.169 35 Y CB 0.449 38.257 38.460 -1.087 0.000 1.127 35 Y HN 0.127 nan 8.280 nan 0.000 0.644 36 P HA -0.206 nan 4.420 nan 0.000 0.218 36 P C 1.200 178.471 177.300 -0.047 0.000 1.146 36 P CA 1.726 64.747 63.100 -0.132 0.000 0.813 36 P CB -0.066 31.655 31.700 0.036 0.000 0.778 37 W N 0.669 122.028 121.300 0.098 0.000 2.421 37 W HA -0.082 4.579 4.660 0.002 0.000 0.270 37 W C 1.637 178.188 176.519 0.052 0.000 1.233 37 W CA 1.386 58.756 57.345 0.042 0.000 1.226 37 W CB -2.531 26.945 29.460 0.027 0.000 1.121 37 W HN -0.041 nan 8.180 nan 0.000 0.579 38 T N -1.543 112.868 114.554 -0.237 0.000 3.051 38 T HA -0.167 4.183 4.350 0.001 0.000 0.269 38 T C 1.493 176.364 174.700 0.286 0.000 1.127 38 T CA 1.375 63.544 62.100 0.115 0.000 1.107 38 T CB -0.522 68.399 68.868 0.088 0.000 0.898 38 T HN 0.464 nan 8.240 nan 0.000 0.517 39 Q N 1.105 120.989 119.800 0.140 0.000 2.364 39 Q HA -0.112 4.229 4.340 0.001 0.000 0.209 39 Q C 2.561 178.564 176.000 0.005 0.000 0.977 39 Q CA 1.101 57.015 55.803 0.186 0.000 0.885 39 Q CB -0.337 28.451 28.738 0.083 0.000 0.941 39 Q HN 0.762 nan 8.270 nan 0.000 0.464 40 R N 0.071 120.443 120.500 -0.213 0.000 2.170 40 R HA -0.166 4.175 4.340 0.001 0.000 0.242 40 R C 1.086 176.980 176.300 -0.678 0.000 1.145 40 R CA 1.561 57.377 56.100 -0.473 0.000 0.984 40 R CB -0.506 29.414 30.300 -0.634 0.000 0.869 40 R HN 0.250 nan 8.270 nan 0.000 0.455 41 F N -0.373 119.304 119.950 -0.455 0.000 2.754 41 F HA 0.245 4.772 4.527 -0.001 0.000 0.297 41 F C 0.613 175.762 175.800 -1.085 0.000 1.122 41 F CA 0.036 57.543 58.000 -0.822 0.000 1.400 41 F CB 0.359 38.603 39.000 -1.259 0.000 1.117 41 F HN -0.130 nan 8.300 nan 0.000 0.587 42 F N -0.233 119.586 119.950 -0.218 0.000 2.879 42 F HA 0.253 4.780 4.527 0.000 0.000 0.354 42 F C 1.322 176.920 175.800 -0.337 0.000 1.291 42 F CA -0.450 57.196 58.000 -0.589 0.000 1.238 42 F CB 0.020 38.592 39.000 -0.713 0.000 1.005 42 F HN -0.162 nan 8.300 nan 0.000 0.508 43 E N 0.262 120.422 120.200 -0.066 0.000 2.106 43 E HA -0.163 4.187 4.350 0.001 0.000 0.192 43 E C 2.331 178.992 176.600 0.102 0.000 0.984 43 E CA 1.493 57.903 56.400 0.018 0.000 0.806 43 E CB -0.273 29.415 29.700 -0.021 0.000 0.750 43 E HN 0.430 nan 8.360 nan 0.000 0.458 44 S N 0.129 115.914 115.700 0.143 0.000 2.469 44 S HA -0.073 4.397 4.470 0.001 0.000 0.238 44 S C 1.887 176.771 174.600 0.474 0.000 0.998 44 S CA 0.471 58.824 58.200 0.254 0.000 0.957 44 S CB -0.770 62.575 63.200 0.242 0.000 0.764 44 S HN 0.247 nan 8.310 nan 0.000 0.514 45 F N 2.148 122.167 119.950 0.114 0.000 2.502 45 F HA 0.226 4.753 4.527 0.001 0.000 0.298 45 F C 2.118 177.953 175.800 0.059 0.000 1.111 45 F CA 0.079 58.134 58.000 0.091 0.000 1.445 45 F CB -0.183 38.876 39.000 0.097 0.000 1.081 45 F HN 0.626 nan 8.300 nan 0.000 0.558 46 G N 0.426 109.394 108.800 0.280 0.000 2.594 46 G HA2 -0.272 3.689 3.960 0.001 0.000 0.217 46 G HA3 -0.272 3.689 3.960 0.001 0.000 0.217 46 G C -1.160 173.815 174.900 0.124 0.000 1.163 46 G CA -0.308 44.885 45.100 0.156 0.000 1.074 46 G HN 0.150 nan 8.290 nan 0.000 0.589 47 D N 1.205 121.661 120.400 0.094 0.000 2.343 47 D HA 0.576 5.216 4.640 0.001 0.000 0.255 47 D C 1.263 177.605 176.300 0.070 0.000 1.187 47 D CA 0.098 54.138 54.000 0.068 0.000 0.875 47 D CB 0.490 41.317 40.800 0.046 0.000 1.136 47 D HN 0.446 nan 8.370 nan 0.000 0.469 48 L N 2.714 123.972 121.223 0.059 0.000 3.086 48 L HA 0.081 4.421 4.340 0.001 0.000 0.274 48 L C 2.090 178.976 176.870 0.028 0.000 1.184 48 L CA -0.091 54.778 54.840 0.048 0.000 1.002 48 L CB 0.074 42.171 42.059 0.063 0.000 1.383 48 L HN 0.408 nan 8.230 nan 0.000 0.582 49 S N -0.126 115.590 115.700 0.026 0.000 2.407 49 S HA -0.132 4.339 4.470 0.001 0.000 0.235 49 S C 1.098 175.704 174.600 0.009 0.000 1.036 49 S CA 1.504 59.715 58.200 0.018 0.000 1.013 49 S CB -0.788 62.422 63.200 0.017 0.000 0.820 49 S HN 0.525 nan 8.310 nan 0.000 0.476 50 T N -3.345 111.213 114.554 0.007 0.000 2.916 50 T HA 0.613 4.963 4.350 0.001 0.000 0.292 50 T C -2.629 172.066 174.700 -0.009 0.000 1.055 50 T CA -2.023 60.076 62.100 -0.003 0.000 1.009 50 T CB 1.658 70.525 68.868 -0.002 0.000 1.118 50 T HN -0.190 nan 8.240 nan 0.000 0.497 51 P HA -0.102 nan 4.420 nan 0.000 0.216 51 P C 0.999 178.287 177.300 -0.020 0.000 1.153 51 P CA 1.133 64.216 63.100 -0.029 0.000 0.858 51 P CB 0.051 31.729 31.700 -0.037 0.000 0.789 52 D N -0.826 119.565 120.400 -0.015 0.000 2.097 52 D HA -0.101 4.539 4.640 0.001 0.000 0.197 52 D C 2.040 178.338 176.300 -0.003 0.000 0.984 52 D CA 1.529 55.523 54.000 -0.010 0.000 0.826 52 D CB -0.769 40.025 40.800 -0.009 0.000 0.973 52 D HN 0.038 nan 8.370 nan 0.000 0.460 53 A N 0.841 123.662 122.820 0.002 0.000 1.948 53 A HA -0.169 4.152 4.320 0.001 0.000 0.220 53 A C 2.547 180.142 177.584 0.017 0.000 1.177 53 A CA 1.459 53.503 52.037 0.011 0.000 0.636 53 A CB -0.705 18.305 19.000 0.017 0.000 0.815 53 A HN 0.162 nan 8.150 nan 0.000 0.449 54 V N -0.273 119.647 119.914 0.010 0.000 2.323 54 V HA -0.226 3.894 4.120 0.001 0.000 0.244 54 V C 2.633 178.730 176.094 0.005 0.000 1.041 54 V CA 1.820 64.127 62.300 0.012 0.000 1.025 54 V CB -0.656 31.163 31.823 -0.007 0.000 0.656 54 V HN 0.490 nan 8.190 nan 0.000 0.451 55 M N 0.739 120.335 119.600 -0.007 0.000 2.159 55 M HA -0.049 4.431 4.480 0.001 0.000 0.263 55 M C 2.290 178.586 176.300 -0.006 0.000 1.063 55 M CA 1.987 57.281 55.300 -0.011 0.000 1.110 55 M CB -1.845 30.745 32.600 -0.017 0.000 1.374 55 M HN 0.438 nan 8.290 nan 0.000 0.411 56 G N 0.439 109.237 108.800 -0.003 0.000 2.403 56 G HA2 -0.165 3.796 3.960 0.001 0.000 0.216 56 G HA3 -0.165 3.796 3.960 0.001 0.000 0.216 56 G C 0.909 175.808 174.900 -0.002 0.000 1.154 56 G CA -0.012 45.086 45.100 -0.003 0.000 0.784 56 G HN 0.455 nan 8.290 nan 0.000 0.538 57 N N 1.696 120.402 118.700 0.010 0.000 2.374 57 N HA 0.014 4.754 4.740 0.001 0.000 0.269 57 N C -0.984 174.518 175.510 -0.014 0.000 1.310 57 N CA -1.102 51.956 53.050 0.014 0.000 0.877 57 N CB 1.687 40.209 38.487 0.058 0.000 1.096 57 N HN 0.059 nan 8.380 nan 0.000 0.484 58 P HA -0.159 nan 4.420 nan 0.000 0.218 58 P C 0.720 177.947 177.300 -0.121 0.000 1.149 58 P CA 1.484 64.546 63.100 -0.063 0.000 0.817 58 P CB 0.225 31.889 31.700 -0.060 0.000 0.785 59 K N -0.532 119.742 120.400 -0.210 0.000 2.305 59 K HA 0.068 4.388 4.320 0.001 0.000 0.199 59 K C 2.032 178.411 176.600 -0.368 0.000 1.047 59 K CA 0.501 56.513 56.287 -0.459 0.000 0.976 59 K CB -1.096 30.781 32.500 -1.038 0.000 0.765 59 K HN 0.003 nan 8.250 nan 0.000 0.474 60 V N 2.511 122.388 119.914 -0.061 0.000 2.343 60 V HA -0.233 3.888 4.120 0.001 0.000 0.247 60 V C 2.619 178.749 176.094 0.060 0.000 1.051 60 V CA 1.904 64.303 62.300 0.165 0.000 1.036 60 V CB -0.448 31.464 31.823 0.148 0.000 0.654 60 V HN 0.373 nan 8.190 nan 0.000 0.451 61 K N -0.145 120.255 120.400 -0.000 0.000 2.057 61 K HA -0.160 4.160 4.320 0.001 0.000 0.207 61 K C 2.154 178.745 176.600 -0.015 0.000 1.049 61 K CA 1.566 57.846 56.287 -0.013 0.000 0.931 61 K CB -0.314 32.173 32.500 -0.022 0.000 0.714 61 K HN 0.448 nan 8.250 nan 0.000 0.440 62 A N -0.126 122.675 122.820 -0.032 0.000 1.897 62 A HA -0.181 4.139 4.320 0.001 0.000 0.215 62 A C 1.935 179.541 177.584 0.036 0.000 1.181 62 A CA 1.767 53.793 52.037 -0.018 0.000 0.620 62 A CB -0.807 18.161 19.000 -0.053 0.000 0.821 62 A HN 0.534 nan 8.150 nan 0.000 0.443 63 H N -0.315 118.750 119.070 -0.009 0.000 2.389 63 H HA 0.019 4.575 4.556 0.000 0.000 0.299 63 H C 2.117 177.502 175.328 0.094 0.000 1.081 63 H CA 1.637 57.755 56.048 0.116 0.000 1.345 63 H CB -0.454 29.507 29.762 0.332 0.000 1.393 63 H HN 0.346 nan 8.280 nan 0.000 0.520 64 G N 0.738 109.535 108.800 -0.005 0.000 2.446 64 G HA2 -0.298 3.663 3.960 0.001 0.000 0.217 64 G HA3 -0.298 3.663 3.960 0.001 0.000 0.217 64 G C 1.751 176.613 174.900 -0.063 0.000 1.168 64 G CA 0.734 45.796 45.100 -0.062 0.000 0.771 64 G HN 0.316 nan 8.290 nan 0.000 0.551 65 K N 1.031 121.412 120.400 -0.030 0.000 2.148 65 K HA -0.070 4.250 4.320 0.001 0.000 0.204 65 K C 2.390 178.998 176.600 0.014 0.000 1.050 65 K CA 1.452 57.737 56.287 -0.002 0.000 0.942 65 K CB -0.204 32.298 32.500 0.003 0.000 0.724 65 K HN 0.449 nan 8.250 nan 0.000 0.446 66 K N 0.433 120.823 120.400 -0.018 0.000 2.062 66 K HA -0.068 4.252 4.320 0.001 0.000 0.205 66 K C 1.941 178.542 176.600 0.002 0.000 1.051 66 K CA 0.984 57.277 56.287 0.009 0.000 0.941 66 K CB 0.030 32.550 32.500 0.033 0.000 0.719 66 K HN -0.113 nan 8.250 nan 0.000 0.440 67 V N 1.978 121.816 119.914 -0.128 0.000 2.287 67 V HA -0.259 3.861 4.120 0.001 0.000 0.248 67 V C 2.427 178.583 176.094 0.102 0.000 1.053 67 V CA 1.461 63.729 62.300 -0.053 0.000 1.027 67 V CB -0.390 31.312 31.823 -0.201 0.000 0.646 67 V HN 0.430 nan 8.190 nan 0.000 0.447 68 L N 0.221 121.505 121.223 0.101 0.000 2.141 68 L HA -0.074 4.266 4.340 0.001 0.000 0.209 68 L C 2.442 179.535 176.870 0.372 0.000 1.094 68 L CA 1.999 56.979 54.840 0.234 0.000 0.763 68 L CB -1.447 40.685 42.059 0.121 0.000 0.908 68 L HN 0.478 nan 8.230 nan 0.000 0.437 69 G N -0.458 108.482 108.800 0.233 0.000 2.453 69 G HA2 -0.292 3.668 3.960 0.001 0.000 0.215 69 G HA3 -0.292 3.668 3.960 0.001 0.000 0.215 69 G C 1.732 176.778 174.900 0.243 0.000 1.201 69 G CA 0.970 46.201 45.100 0.219 0.000 0.784 69 G HN 0.491 nan 8.290 nan 0.000 0.545 70 A N 0.315 123.267 122.820 0.220 0.000 1.917 70 A HA -0.031 4.289 4.320 0.001 0.000 0.219 70 A C 2.227 180.000 177.584 0.315 0.000 1.182 70 A CA 1.836 54.014 52.037 0.235 0.000 0.633 70 A CB -0.662 18.479 19.000 0.236 0.000 0.819 70 A HN 0.457 nan 8.150 nan 0.000 0.448 71 F N 0.716 120.774 119.950 0.180 0.000 2.069 71 F HA -0.186 4.341 4.527 -0.000 0.000 0.298 71 F C 2.717 178.569 175.800 0.087 0.000 1.113 71 F CA 1.968 60.054 58.000 0.144 0.000 1.214 71 F CB -0.530 38.521 39.000 0.085 0.000 0.978 71 F HN 0.226 nan 8.300 nan 0.000 0.474 72 S N 0.143 116.068 115.700 0.375 0.000 2.372 72 S HA -0.265 4.205 4.470 0.001 0.000 0.227 72 S C 1.726 176.374 174.600 0.080 0.000 1.044 72 S CA 2.043 60.428 58.200 0.309 0.000 1.050 72 S CB -0.632 62.967 63.200 0.664 0.000 0.901 72 S HN 0.535 nan 8.310 nan 0.000 0.447 73 D N 0.418 120.880 120.400 0.103 0.000 2.117 73 D HA -0.002 4.638 4.640 0.001 0.000 0.198 73 D C 2.113 178.470 176.300 0.095 0.000 0.982 73 D CA 1.209 55.266 54.000 0.095 0.000 0.828 73 D CB -1.118 39.719 40.800 0.061 0.000 0.967 73 D HN 0.522 nan 8.370 nan 0.000 0.464 74 G N 0.762 109.532 108.800 -0.051 0.000 2.462 74 G HA2 -0.201 3.759 3.960 0.001 0.000 0.220 74 G HA3 -0.201 3.759 3.960 0.001 0.000 0.220 74 G C 1.613 176.463 174.900 -0.083 0.000 1.121 74 G CA 0.259 45.301 45.100 -0.096 0.000 0.758 74 G HN 0.281 nan 8.290 nan 0.000 0.559 75 L N 0.449 121.508 121.223 -0.274 0.000 2.362 75 L HA 0.061 4.402 4.340 0.001 0.000 0.219 75 L C 3.108 179.831 176.870 -0.246 0.000 1.134 75 L CA 0.563 55.191 54.840 -0.353 0.000 0.807 75 L CB -0.166 41.558 42.059 -0.559 0.000 0.927 75 L HN 0.283 nan 8.230 nan 0.000 0.447 76 A N -1.051 121.617 122.820 -0.252 0.000 2.067 76 A HA -0.082 4.238 4.320 0.001 0.000 0.217 76 A C 1.335 178.458 177.584 -0.768 0.000 1.156 76 A CA 0.708 52.440 52.037 -0.508 0.000 0.683 76 A CB -0.358 18.281 19.000 -0.601 0.000 0.808 76 A HN 0.526 nan 8.150 nan 0.000 0.455 77 H N -1.278 117.697 119.070 -0.158 0.000 2.492 77 H HA 0.220 4.777 4.556 0.000 0.000 0.264 77 H C 0.630 175.874 175.328 -0.140 0.000 1.150 77 H CA -0.562 55.394 56.048 -0.153 0.000 0.962 77 H CB 0.193 29.833 29.762 -0.203 0.000 1.766 77 H HN 0.223 nan 8.280 nan 0.000 0.589 78 L N 2.353 123.536 121.223 -0.067 0.000 2.189 78 L HA -0.210 4.130 4.340 0.001 0.000 0.214 78 L C 1.663 178.506 176.870 -0.045 0.000 1.097 78 L CA 1.943 56.735 54.840 -0.080 0.000 0.764 78 L CB -0.613 41.370 42.059 -0.125 0.000 0.900 78 L HN 0.488 nan 8.230 nan 0.000 0.436 79 D N -1.827 118.553 120.400 -0.034 0.000 2.117 79 D HA -0.197 4.443 4.640 0.001 0.000 0.197 79 D C 1.195 177.490 176.300 -0.010 0.000 0.987 79 D CA 1.298 55.285 54.000 -0.022 0.000 0.829 79 D CB -0.246 40.535 40.800 -0.032 0.000 0.961 79 D HN 0.438 nan 8.370 nan 0.000 0.460 80 N N -0.603 118.094 118.700 -0.005 0.000 2.700 80 N HA 0.080 4.821 4.740 0.001 0.000 0.242 80 N C 0.231 175.721 175.510 -0.033 0.000 1.541 80 N CA -0.144 52.895 53.050 -0.020 0.000 0.764 80 N CB 0.455 38.931 38.487 -0.018 0.000 1.319 80 N HN 0.033 nan 8.380 nan 0.000 0.518 81 L N 0.931 122.154 121.223 0.001 0.000 2.093 81 L HA -0.082 4.259 4.340 0.001 0.000 0.208 81 L C 2.490 179.434 176.870 0.123 0.000 1.085 81 L CA 1.006 55.912 54.840 0.110 0.000 0.755 81 L CB -0.187 41.958 42.059 0.144 0.000 0.904 81 L HN 0.357 nan 8.230 nan 0.000 0.435 82 K N 0.178 120.575 120.400 -0.005 0.000 2.044 82 K HA -0.170 4.150 4.320 0.001 0.000 0.210 82 K C 2.059 178.642 176.600 -0.028 0.000 1.049 82 K CA 1.654 57.889 56.287 -0.087 0.000 0.927 82 K CB -0.407 31.887 32.500 -0.343 0.000 0.713 82 K HN 0.432 nan 8.250 nan 0.000 0.443 83 G N -0.163 108.594 108.800 -0.071 0.000 2.453 83 G HA2 -0.140 3.821 3.960 0.001 0.000 0.215 83 G HA3 -0.140 3.821 3.960 0.001 0.000 0.215 83 G C 1.399 176.203 174.900 -0.160 0.000 1.147 83 G CA 0.738 45.800 45.100 -0.062 0.000 0.802 83 G HN 0.216 nan 8.290 nan 0.000 0.535 84 T N 0.685 115.064 114.554 -0.293 0.000 2.788 84 T HA -0.054 4.296 4.350 0.001 0.000 0.268 84 T C 1.585 175.852 174.700 -0.722 0.000 1.044 84 T CA 0.787 62.500 62.100 -0.645 0.000 1.139 84 T CB -0.274 67.992 68.868 -1.003 0.000 0.867 84 T HN 0.307 nan 8.240 nan 0.000 0.454 85 F N 0.310 120.201 119.950 -0.098 0.000 2.653 85 F HA 0.490 5.018 4.527 0.001 0.000 0.304 85 F C 2.130 177.935 175.800 0.009 0.000 1.092 85 F CA -0.553 57.410 58.000 -0.062 0.000 1.279 85 F CB -0.042 38.907 39.000 -0.085 0.000 1.044 85 F HN 0.074 nan 8.300 nan 0.000 0.564 86 A N 0.173 123.091 122.820 0.164 0.000 1.917 86 A HA -0.279 4.041 4.320 0.001 0.000 0.219 86 A C 2.372 180.024 177.584 0.113 0.000 1.182 86 A CA 2.595 54.736 52.037 0.173 0.000 0.633 86 A CB -1.134 17.954 19.000 0.147 0.000 0.819 86 A HN 0.367 nan 8.150 nan 0.000 0.448 87 T N -1.838 112.761 114.554 0.074 0.000 2.942 87 T HA 0.049 4.399 4.350 0.001 0.000 0.265 87 T C 1.832 176.589 174.700 0.096 0.000 1.062 87 T CA 1.151 63.284 62.100 0.055 0.000 1.139 87 T CB -0.349 68.530 68.868 0.018 0.000 0.883 87 T HN 0.311 nan 8.240 nan 0.000 0.468 88 L N 0.877 122.192 121.223 0.154 0.000 2.093 88 L HA -0.024 4.316 4.340 0.001 0.000 0.208 88 L C 3.084 180.133 176.870 0.298 0.000 1.085 88 L CA 1.354 56.349 54.840 0.257 0.000 0.755 88 L CB -0.676 41.568 42.059 0.308 0.000 0.904 88 L HN 0.388 nan 8.230 nan 0.000 0.435 89 S N -0.016 115.809 115.700 0.208 0.000 2.351 89 S HA -0.253 4.218 4.470 0.001 0.000 0.220 89 S C 1.774 176.431 174.600 0.095 0.000 1.035 89 S CA 1.800 60.123 58.200 0.204 0.000 1.031 89 S CB -0.129 63.203 63.200 0.220 0.000 0.928 89 S HN 0.449 nan 8.310 nan 0.000 0.433 90 E N 0.317 120.537 120.200 0.033 0.000 2.110 90 E HA -0.158 4.192 4.350 0.001 0.000 0.193 90 E C 2.128 178.684 176.600 -0.073 0.000 0.988 90 E CA 1.207 57.577 56.400 -0.051 0.000 0.804 90 E CB -0.317 29.366 29.700 -0.029 0.000 0.745 90 E HN 0.447 nan 8.360 nan 0.000 0.458 91 L N 0.682 121.901 121.223 -0.007 0.000 2.012 91 L HA -0.209 4.131 4.340 0.001 0.000 0.210 91 L C 2.040 178.827 176.870 -0.139 0.000 1.073 91 L CA 2.037 56.840 54.840 -0.061 0.000 0.748 91 L CB -0.446 41.605 42.059 -0.013 0.000 0.891 91 L HN 0.067 nan 8.230 nan 0.000 0.431 92 H N -1.931 117.128 119.070 -0.018 0.000 2.387 92 H HA -0.192 4.365 4.556 0.001 0.000 0.299 92 H C 2.347 177.628 175.328 -0.077 0.000 1.090 92 H CA 1.946 58.046 56.048 0.086 0.000 1.332 92 H CB -0.460 29.538 29.762 0.394 0.000 1.386 92 H HN 0.578 nan 8.280 nan 0.000 0.516 93 C N 0.458 119.533 119.300 -0.375 0.000 2.762 93 C HA -0.113 4.347 4.460 0.001 0.000 0.288 93 C C 2.276 177.019 174.990 -0.411 0.000 1.272 93 C CA 1.234 59.780 59.018 -0.786 0.000 1.729 93 C CB -0.545 26.524 27.740 -1.119 0.000 2.135 93 C HN 0.603 nan 8.230 nan 0.000 0.482 94 D N 0.197 120.429 120.400 -0.279 0.000 2.224 94 D HA -0.052 4.588 4.640 0.001 0.000 0.205 94 D C 1.953 178.063 176.300 -0.316 0.000 0.965 94 D CA 1.160 55.050 54.000 -0.183 0.000 0.852 94 D CB -0.252 40.531 40.800 -0.028 0.000 0.947 94 D HN 0.450 nan 8.370 nan 0.000 0.494 95 K N -0.220 119.968 120.400 -0.353 0.000 2.306 95 K HA 0.273 4.594 4.320 0.001 0.000 0.200 95 K C 2.026 178.361 176.600 -0.443 0.000 1.083 95 K CA 0.131 56.232 56.287 -0.310 0.000 0.959 95 K CB -0.128 32.277 32.500 -0.158 0.000 0.994 95 K HN 0.064 nan 8.250 nan 0.000 0.492 96 L N 0.383 121.360 121.223 -0.409 0.000 2.477 96 L HA 0.119 4.459 4.340 0.001 0.000 0.220 96 L C -0.295 176.492 176.870 -0.137 0.000 1.106 96 L CA 0.099 54.788 54.840 -0.251 0.000 0.851 96 L CB -0.453 41.453 42.059 -0.254 0.000 0.994 96 L HN 0.405 nan 8.230 nan 0.000 0.462 97 H N -0.776 118.325 119.070 0.052 0.000 2.791 97 H HA -0.109 4.447 4.556 0.000 0.000 0.302 97 H C -0.139 175.304 175.328 0.191 0.000 1.198 97 H CA 0.184 56.305 56.048 0.122 0.000 1.145 97 H CB -2.078 27.758 29.762 0.123 0.000 1.385 97 H HN 0.057 nan 8.280 nan 0.000 0.409 98 V N 1.423 121.424 119.914 0.146 0.000 2.461 98 V HA 0.028 4.149 4.120 0.001 0.000 0.275 98 V C 1.087 177.149 176.094 -0.052 0.000 1.047 98 V CA -0.416 61.791 62.300 -0.155 0.000 0.955 98 V CB 1.678 33.375 31.823 -0.211 0.000 0.988 98 V HN 0.266 nan 8.190 nan 0.000 0.471 99 D N 7.309 127.679 120.400 -0.049 0.000 2.458 99 D HA 0.106 4.746 4.640 0.001 0.000 0.243 99 D C -1.598 174.342 176.300 -0.599 0.000 1.146 99 D CA -1.789 52.106 54.000 -0.176 0.000 0.877 99 D CB 1.789 42.587 40.800 -0.005 0.000 1.176 99 D HN 0.229 nan 8.370 nan 0.000 0.461 100 P HA -0.109 nan 4.420 nan 0.000 0.228 100 P C 0.867 177.783 177.300 -0.640 0.000 1.151 100 P CA 0.680 63.150 63.100 -1.051 0.000 0.770 100 P CB 0.286 31.634 31.700 -0.588 0.000 0.786 101 E N 0.551 120.518 120.200 -0.388 0.000 2.204 101 E HA -0.195 4.155 4.350 0.001 0.000 0.195 101 E C 1.514 177.988 176.600 -0.210 0.000 0.990 101 E CA 1.474 57.750 56.400 -0.206 0.000 0.821 101 E CB -1.069 28.568 29.700 -0.105 0.000 0.750 101 E HN 0.247 nan 8.360 nan 0.000 0.477 102 N N -0.925 117.580 118.700 -0.325 0.000 2.205 102 N HA -0.147 4.593 4.740 0.001 0.000 0.186 102 N C 1.100 176.537 175.510 -0.122 0.000 1.015 102 N CA 1.297 54.210 53.050 -0.229 0.000 0.862 102 N CB -0.207 38.090 38.487 -0.317 0.000 0.986 102 N HN 0.158 nan 8.380 nan 0.000 0.429 103 F N 1.041 120.936 119.950 -0.091 0.000 2.171 103 F HA -0.016 4.511 4.527 0.001 0.000 0.300 103 F C 2.139 177.892 175.800 -0.079 0.000 1.090 103 F CA 0.781 58.719 58.000 -0.103 0.000 1.293 103 F CB -0.594 38.315 39.000 -0.152 0.000 1.013 103 F HN -0.037 nan 8.300 nan 0.000 0.486 104 R N 0.145 120.683 120.500 0.064 0.000 2.073 104 R HA -0.058 4.282 4.340 0.001 0.000 0.229 104 R C 2.238 178.527 176.300 -0.018 0.000 1.120 104 R CA 1.064 57.176 56.100 0.019 0.000 0.967 104 R CB -0.674 29.616 30.300 -0.016 0.000 0.862 104 R HN 0.275 nan 8.270 nan 0.000 0.436 105 L N 0.404 121.576 121.223 -0.086 0.000 2.017 105 L HA -0.193 4.148 4.340 0.001 0.000 0.208 105 L C 2.376 179.226 176.870 -0.034 0.000 1.073 105 L CA 0.822 55.552 54.840 -0.182 0.000 0.745 105 L CB -0.500 41.330 42.059 -0.383 0.000 0.894 105 L HN 0.184 nan 8.230 nan 0.000 0.432 106 L N 0.447 121.682 121.223 0.021 0.000 2.046 106 L HA -0.095 4.245 4.340 0.001 0.000 0.208 106 L C 2.396 179.281 176.870 0.024 0.000 1.077 106 L CA 2.108 56.976 54.840 0.048 0.000 0.747 106 L CB -1.174 40.938 42.059 0.087 0.000 0.896 106 L HN 0.164 nan 8.230 nan 0.000 0.432 107 G N -0.503 108.320 108.800 0.039 0.000 2.513 107 G HA2 -0.381 3.579 3.960 0.001 0.000 0.219 107 G HA3 -0.381 3.579 3.960 0.001 0.000 0.219 107 G C 1.479 176.410 174.900 0.052 0.000 1.160 107 G CA 1.114 46.241 45.100 0.045 0.000 0.767 107 G HN 0.480 nan 8.290 nan 0.000 0.571 108 N N 0.072 118.807 118.700 0.059 0.000 2.216 108 N HA -0.051 4.689 4.740 0.001 0.000 0.183 108 N C 2.361 177.918 175.510 0.078 0.000 1.017 108 N CA 0.890 53.989 53.050 0.082 0.000 0.861 108 N CB -0.393 38.146 38.487 0.086 0.000 0.986 108 N HN 0.207 nan 8.380 nan 0.000 0.428 109 V N 1.556 121.518 119.914 0.080 0.000 2.295 109 V HA -0.195 3.925 4.120 0.001 0.000 0.246 109 V C 2.392 178.477 176.094 -0.016 0.000 1.049 109 V CA 1.109 63.443 62.300 0.056 0.000 1.024 109 V CB -0.551 31.318 31.823 0.076 0.000 0.648 109 V HN 0.202 nan 8.190 nan 0.000 0.447 110 L N 0.114 121.314 121.223 -0.038 0.000 2.012 110 L HA -0.148 4.192 4.340 0.001 0.000 0.210 110 L C 2.366 179.174 176.870 -0.103 0.000 1.073 110 L CA 1.976 56.755 54.840 -0.101 0.000 0.748 110 L CB -0.616 41.346 42.059 -0.161 0.000 0.891 110 L HN 0.139 nan 8.230 nan 0.000 0.431 111 V N -1.139 118.761 119.914 -0.023 0.000 2.392 111 V HA -0.355 3.766 4.120 0.001 0.000 0.249 111 V C 2.616 178.645 176.094 -0.109 0.000 1.059 111 V CA 1.876 64.171 62.300 -0.008 0.000 1.051 111 V CB -0.861 31.072 31.823 0.182 0.000 0.658 111 V HN 0.664 nan 8.190 nan 0.000 0.455 112 C N -0.981 118.295 119.300 -0.040 0.000 2.440 112 C HA -0.060 4.400 4.460 0.001 0.000 0.278 112 C C 2.737 177.678 174.990 -0.082 0.000 1.295 112 C CA 0.546 59.540 59.018 -0.039 0.000 1.738 112 C CB -0.705 27.026 27.740 -0.015 0.000 1.987 112 C HN 0.437 nan 8.230 nan 0.000 0.492 113 V N 1.160 121.009 119.914 -0.108 0.000 2.343 113 V HA -0.207 3.913 4.120 0.001 0.000 0.247 113 V C 2.335 178.340 176.094 -0.149 0.000 1.051 113 V CA 1.812 64.060 62.300 -0.088 0.000 1.036 113 V CB -0.574 31.155 31.823 -0.157 0.000 0.654 113 V HN 0.550 nan 8.190 nan 0.000 0.451 114 L N 0.115 121.136 121.223 -0.337 0.000 2.012 114 L HA -0.179 4.161 4.340 0.001 0.000 0.210 114 L C 2.770 179.317 176.870 -0.539 0.000 1.073 114 L CA 1.715 56.286 54.840 -0.448 0.000 0.748 114 L CB -0.946 40.690 42.059 -0.704 0.000 0.891 114 L HN 0.356 nan 8.230 nan 0.000 0.431 115 A N -0.992 121.350 122.820 -0.797 0.000 1.908 115 A HA -0.298 4.022 4.320 0.001 0.000 0.218 115 A C 2.247 179.843 177.584 0.020 0.000 1.181 115 A CA 1.860 53.709 52.037 -0.313 0.000 0.627 115 A CB -1.092 17.886 19.000 -0.037 0.000 0.818 115 A HN 0.549 nan 8.150 nan 0.000 0.445 116 H N -1.701 117.330 119.070 -0.064 0.000 2.319 116 H HA -0.236 4.321 4.556 0.001 0.000 0.297 116 H C 2.206 177.484 175.328 -0.083 0.000 1.097 116 H CA 2.218 58.251 56.048 -0.024 0.000 1.285 116 H CB 0.016 29.796 29.762 0.030 0.000 1.368 116 H HN 0.658 nan 8.280 nan 0.000 0.495 117 H N -0.821 118.053 119.070 -0.327 0.000 2.276 117 H HA -0.068 4.488 4.556 0.001 0.000 0.301 117 H C 1.846 176.832 175.328 -0.571 0.000 1.073 117 H CA 1.915 57.634 56.048 -0.548 0.000 1.311 117 H CB -0.415 28.899 29.762 -0.747 0.000 1.379 117 H HN 0.304 nan 8.280 nan 0.000 0.494 118 F N -0.216 119.729 119.950 -0.007 0.000 2.776 118 F HA 0.178 4.705 4.527 0.000 0.000 0.300 118 F C 1.994 177.826 175.800 0.054 0.000 1.116 118 F CA 0.291 58.306 58.000 0.024 0.000 1.375 118 F CB -0.052 38.994 39.000 0.076 0.000 1.109 118 F HN 0.350 nan 8.300 nan 0.000 0.585 119 G N 1.788 110.688 108.800 0.166 0.000 2.685 119 G HA2 -0.549 3.411 3.960 0.001 0.000 0.329 119 G HA3 -0.549 3.411 3.960 0.001 0.000 0.329 119 G C 1.360 176.392 174.900 0.220 0.000 1.271 119 G CA 1.171 46.356 45.100 0.141 0.000 1.003 119 G HN 0.415 nan 8.290 nan 0.000 0.549 120 K N 0.586 121.077 120.400 0.152 0.000 2.049 120 K HA -0.281 4.040 4.320 0.001 0.000 0.219 120 K C 2.329 179.017 176.600 0.145 0.000 1.056 120 K CA 2.787 59.149 56.287 0.126 0.000 0.946 120 K CB -0.463 32.090 32.500 0.088 0.000 0.723 120 K HN 0.627 nan 8.250 nan 0.000 0.453 121 E N -0.652 119.656 120.200 0.180 0.000 2.331 121 E HA -0.173 4.177 4.350 0.001 0.000 0.199 121 E C 0.021 176.733 176.600 0.185 0.000 1.008 121 E CA 0.486 56.986 56.400 0.166 0.000 0.843 121 E CB -0.110 29.720 29.700 0.217 0.000 0.761 121 E HN 0.405 nan 8.360 nan 0.000 0.507 122 F N 2.363 122.371 119.950 0.096 0.000 2.573 122 F HA 0.162 4.689 4.527 -0.000 0.000 0.349 122 F C 0.089 175.932 175.800 0.072 0.000 1.213 122 F CA -0.486 57.559 58.000 0.074 0.000 1.300 122 F CB -0.401 38.673 39.000 0.123 0.000 1.661 122 F HN -0.165 nan 8.300 nan 0.000 0.616 123 T N 1.672 116.137 114.554 -0.148 0.000 2.748 123 T HA 0.201 4.551 4.350 0.001 0.000 0.304 123 T C -1.628 172.937 174.700 -0.224 0.000 1.041 123 T CA -1.315 60.713 62.100 -0.120 0.000 1.033 123 T CB 1.118 69.948 68.868 -0.064 0.000 0.995 123 T HN 0.190 nan 8.240 nan 0.000 0.536 124 P HA -0.031 nan 4.420 nan 0.000 0.215 124 P C -1.464 175.768 177.300 -0.113 0.000 1.157 124 P CA 1.345 64.389 63.100 -0.093 0.000 0.874 124 P CB -1.000 30.679 31.700 -0.036 0.000 0.790 125 P HA -0.100 nan 4.420 nan 0.000 0.216 125 P C 1.544 178.785 177.300 -0.099 0.000 1.153 125 P CA 1.086 64.141 63.100 -0.074 0.000 0.848 125 P CB -0.453 31.218 31.700 -0.050 0.000 0.787 126 V N 0.122 119.939 119.914 -0.161 0.000 2.343 126 V HA -0.273 3.847 4.120 0.001 0.000 0.247 126 V C 2.746 178.700 176.094 -0.234 0.000 1.051 126 V CA 1.959 64.167 62.300 -0.154 0.000 1.036 126 V CB -1.328 30.382 31.823 -0.188 0.000 0.654 126 V HN 0.192 nan 8.190 nan 0.000 0.451 127 Q N 0.279 119.715 119.800 -0.607 0.000 2.061 127 Q HA -0.257 4.083 4.340 0.001 0.000 0.204 127 Q C 2.263 178.262 176.000 -0.002 0.000 0.984 127 Q CA 2.261 57.823 55.803 -0.402 0.000 0.846 127 Q CB -0.345 28.198 28.738 -0.325 0.000 0.902 127 Q HN 0.605 nan 8.270 nan 0.000 0.421 128 A N 0.927 123.730 122.820 -0.029 0.000 1.892 128 A HA -0.212 4.109 4.320 0.001 0.000 0.218 128 A C 2.325 179.922 177.584 0.021 0.000 1.188 128 A CA 2.117 54.159 52.037 0.008 0.000 0.631 128 A CB -1.179 17.813 19.000 -0.014 0.000 0.822 128 A HN 0.619 nan 8.150 nan 0.000 0.447 129 A N -1.974 120.847 122.820 0.003 0.000 1.898 129 A HA -0.054 4.266 4.320 0.001 0.000 0.216 129 A C 2.099 179.640 177.584 -0.071 0.000 1.181 129 A CA 1.523 53.532 52.037 -0.048 0.000 0.620 129 A CB -0.737 18.206 19.000 -0.093 0.000 0.819 129 A HN 0.591 nan 8.150 nan 0.000 0.442 130 Y N 0.037 120.376 120.300 0.065 0.000 2.314 130 Y HA -0.166 4.384 4.550 -0.000 0.000 0.293 130 Y C 2.793 178.771 175.900 0.131 0.000 1.129 130 Y CA 1.555 59.745 58.100 0.150 0.000 1.201 130 Y CB -0.000 38.644 38.460 0.307 0.000 0.999 130 Y HN 0.299 nan 8.280 nan 0.000 0.541 131 Q N 0.582 120.523 119.800 0.235 0.000 2.135 131 Q HA -0.210 4.130 4.340 0.001 0.000 0.204 131 Q C 1.937 177.989 176.000 0.086 0.000 0.981 131 Q CA 1.577 57.472 55.803 0.154 0.000 0.856 131 Q CB -0.256 28.547 28.738 0.108 0.000 0.902 131 Q HN 0.522 nan 8.270 nan 0.000 0.425 132 K N -0.231 120.195 120.400 0.042 0.000 2.097 132 K HA -0.050 4.271 4.320 0.001 0.000 0.205 132 K C 2.213 178.802 176.600 -0.018 0.000 1.050 132 K CA 0.937 57.221 56.287 -0.005 0.000 0.938 132 K CB -0.025 32.453 32.500 -0.037 0.000 0.718 132 K HN -0.043 nan 8.250 nan 0.000 0.442 133 V N 1.497 121.397 119.914 -0.025 0.000 2.307 133 V HA -0.225 3.896 4.120 0.001 0.000 0.245 133 V C 2.377 178.503 176.094 0.055 0.000 1.045 133 V CA 1.908 64.184 62.300 -0.040 0.000 1.024 133 V CB -0.364 31.381 31.823 -0.130 0.000 0.651 133 V HN 0.283 nan 8.190 nan 0.000 0.449 134 V N -0.595 119.417 119.914 0.163 0.000 2.490 134 V HA -0.129 3.991 4.120 0.001 0.000 0.250 134 V C 2.384 178.527 176.094 0.082 0.000 1.061 134 V CA 1.977 64.390 62.300 0.187 0.000 1.064 134 V CB -1.136 30.807 31.823 0.200 0.000 0.670 134 V HN 0.379 nan 8.190 nan 0.000 0.461 135 A N 1.325 124.177 122.820 0.052 0.000 1.898 135 A HA 0.095 4.415 4.320 0.001 0.000 0.216 135 A C 2.448 180.023 177.584 -0.015 0.000 1.181 135 A CA 1.832 53.880 52.037 0.018 0.000 0.620 135 A CB -1.586 17.421 19.000 0.011 0.000 0.819 135 A HN 0.738 nan 8.150 nan 0.000 0.442 136 G N -0.315 108.464 108.800 -0.034 0.000 2.469 136 G HA2 -0.189 3.771 3.960 0.001 0.000 0.219 136 G HA3 -0.189 3.771 3.960 0.001 0.000 0.219 136 G C 1.522 176.372 174.900 -0.082 0.000 1.150 136 G CA 1.457 46.521 45.100 -0.061 0.000 0.763 136 G HN 0.332 nan 8.290 nan 0.000 0.561 137 V N 1.543 121.393 119.914 -0.106 0.000 2.261 137 V HA -0.124 3.997 4.120 0.001 0.000 0.246 137 V C 3.347 179.264 176.094 -0.294 0.000 1.047 137 V CA 2.070 64.207 62.300 -0.271 0.000 1.015 137 V CB -1.031 30.636 31.823 -0.260 0.000 0.642 137 V HN 0.490 nan 8.190 nan 0.000 0.446 138 A N 0.537 123.281 122.820 -0.126 0.000 1.908 138 A HA -0.260 4.060 4.320 0.001 0.000 0.218 138 A C 2.055 179.627 177.584 -0.020 0.000 1.181 138 A CA 2.211 54.224 52.037 -0.041 0.000 0.627 138 A CB -0.731 18.311 19.000 0.070 0.000 0.818 138 A HN 0.604 nan 8.150 nan 0.000 0.445 139 N N 0.323 119.009 118.700 -0.023 0.000 2.166 139 N HA -0.080 4.661 4.740 0.001 0.000 0.186 139 N C 1.830 177.364 175.510 0.041 0.000 1.019 139 N CA 1.525 54.583 53.050 0.014 0.000 0.856 139 N CB -0.558 37.926 38.487 -0.006 0.000 0.993 139 N HN 0.492 nan 8.380 nan 0.000 0.426 140 A N 0.824 123.628 122.820 -0.026 0.000 1.929 140 A HA 0.024 4.345 4.320 0.001 0.000 0.216 140 A C 2.334 179.968 177.584 0.083 0.000 1.176 140 A CA 0.712 52.778 52.037 0.049 0.000 0.628 140 A CB -0.619 18.438 19.000 0.095 0.000 0.816 140 A HN 0.192 nan 8.150 nan 0.000 0.444 141 L N -0.865 120.244 121.223 -0.189 0.000 2.201 141 L HA -0.113 4.228 4.340 0.001 0.000 0.212 141 L C 2.771 179.719 176.870 0.131 0.000 1.105 141 L CA 0.900 55.585 54.840 -0.259 0.000 0.775 141 L CB -0.198 41.251 42.059 -1.017 0.000 0.913 141 L HN 0.422 nan 8.230 nan 0.000 0.440 142 A N -1.565 121.366 122.820 0.186 0.000 2.169 142 A HA -0.163 4.158 4.320 0.001 0.000 0.212 142 A C 2.149 179.936 177.584 0.338 0.000 1.153 142 A CA 0.472 52.630 52.037 0.202 0.000 0.756 142 A CB -0.756 18.273 19.000 0.047 0.000 0.813 142 A HN 0.533 nan 8.150 nan 0.000 0.471 143 H N 0.880 120.074 119.070 0.206 0.000 2.387 143 H HA -0.060 4.495 4.556 -0.000 0.000 0.299 143 H C 0.474 175.933 175.328 0.217 0.000 1.099 143 H CA 1.659 57.809 56.048 0.169 0.000 1.315 143 H CB 0.030 29.854 29.762 0.104 0.000 1.380 143 H HN 0.269 nan 8.280 nan 0.000 0.513 144 K N 0.711 121.087 120.400 -0.041 0.000 2.504 144 K HA 0.018 4.338 4.320 0.001 0.000 0.199 144 K C -0.318 176.344 176.600 0.103 0.000 1.028 144 K CA -0.233 55.986 56.287 -0.114 0.000 1.164 144 K CB -0.381 32.061 32.500 -0.097 0.000 0.877 144 K HN 0.342 nan 8.250 nan 0.000 0.508 145 Y N 1.507 121.856 120.300 0.081 0.000 2.397 145 Y HA -0.023 4.528 4.550 0.002 0.000 0.335 145 Y C 1.184 177.179 175.900 0.157 0.000 1.213 145 Y CA 0.079 58.256 58.100 0.128 0.000 1.391 145 Y CB 0.540 39.044 38.460 0.074 0.000 1.293 145 Y HN 0.298 nan 8.280 nan 0.000 0.557 146 H N 0.000 119.124 119.070 0.090 0.000 2.539 146 H HA 0.000 4.556 4.556 0.000 0.000 0.296 146 H CA 0.000 56.085 56.048 0.061 0.000 1.023 146 H CB 0.000 29.768 29.762 0.009 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496