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 2o4d_1_A DATA FIRST_RESID 2 DATA SEQUENCE TTRLEWAKAS PDAYAAXLGL EKALAKAGLE RPLIELVYLR TSQINGCAYC DATA SEQUENCE VNXHANDARK AGETEQRLQA LCVWQETPYF TPRERAALAW TEQLARLSQG DATA SEQUENCE ALPHGLLDEL REHFDDKEIA ELTLAVSAIN AWNRFGVGXG XQPE 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 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.729 174.700 0.048 0.000 1.109 2 T CA 0.000 62.137 62.100 0.061 0.000 1.349 2 T CB 0.000 68.908 68.868 0.066 0.000 0.612 3 T N 0.386 114.959 114.554 0.032 0.000 2.942 3 T HA 0.550 4.901 4.350 0.003 0.000 0.327 3 T C -0.223 174.499 174.700 0.037 0.000 1.360 3 T CA -0.525 61.594 62.100 0.031 0.000 1.055 3 T CB 1.733 70.609 68.868 0.014 0.000 1.261 3 T HN 0.136 nan 8.240 nan 0.000 0.485 4 R N 1.977 122.507 120.500 0.049 0.000 2.237 4 R HA 0.467 4.809 4.340 0.003 0.000 0.195 4 R C 0.140 176.472 176.300 0.054 0.000 0.956 4 R CA 0.130 56.257 56.100 0.044 0.000 1.029 4 R CB 0.515 30.839 30.300 0.040 0.000 0.972 4 R HN 0.404 nan 8.270 nan 0.000 0.493 5 L N 1.232 122.504 121.223 0.083 0.000 2.476 5 L HA 0.263 4.605 4.340 0.003 0.000 0.269 5 L C -1.099 175.853 176.870 0.135 0.000 0.965 5 L CA -0.507 54.396 54.840 0.105 0.000 0.845 5 L CB 2.203 44.339 42.059 0.128 0.000 1.259 5 L HN -0.000 nan 8.230 nan 0.000 0.403 6 E N 5.970 126.207 120.200 0.061 0.000 1.802 6 E HA -0.028 4.324 4.350 0.003 0.000 0.265 6 E C 0.328 176.922 176.600 -0.010 0.000 1.168 6 E CA -0.079 56.304 56.400 -0.028 0.000 1.033 6 E CB 0.233 29.887 29.700 -0.077 0.000 1.095 6 E HN 0.656 nan 8.360 nan 0.000 0.436 7 W N 1.665 122.954 121.300 -0.018 0.000 2.436 7 W HA -0.055 4.606 4.660 0.002 0.000 0.284 7 W C 1.245 177.743 176.519 -0.035 0.000 1.225 7 W CA 0.854 58.211 57.345 0.020 0.000 1.271 7 W CB -0.478 29.061 29.460 0.130 0.000 1.114 7 W HN 0.337 nan 8.180 nan 0.000 0.559 8 A N 1.915 124.224 122.820 -0.852 0.000 1.969 8 A HA -0.151 4.171 4.320 0.003 0.000 0.218 8 A C 2.165 179.520 177.584 -0.381 0.000 1.169 8 A CA 1.545 53.058 52.037 -0.872 0.000 0.635 8 A CB -0.511 17.556 19.000 -1.555 0.000 0.810 8 A HN 0.173 nan 8.150 nan 0.000 0.445 9 K N -0.213 120.017 120.400 -0.284 0.000 2.116 9 K HA 0.083 4.405 4.320 0.003 0.000 0.203 9 K C 2.283 178.854 176.600 -0.047 0.000 1.052 9 K CA 1.084 57.284 56.287 -0.145 0.000 0.952 9 K CB -0.517 31.908 32.500 -0.125 0.000 0.729 9 K HN 0.409 nan 8.250 nan 0.000 0.446 10 A N 1.234 124.055 122.820 0.000 0.000 1.873 10 A HA -0.073 4.248 4.320 0.003 0.000 0.215 10 A C 1.509 179.143 177.584 0.082 0.000 1.186 10 A CA 1.441 53.514 52.037 0.059 0.000 0.616 10 A CB -0.095 18.971 19.000 0.109 0.000 0.823 10 A HN 0.211 nan 8.150 nan 0.000 0.442 11 S N -0.742 115.033 115.700 0.125 0.000 2.399 11 S HA 0.498 4.970 4.470 0.003 0.000 0.215 11 S C -2.222 172.460 174.600 0.137 0.000 1.456 11 S CA -1.406 56.881 58.200 0.145 0.000 1.199 11 S CB 0.945 64.272 63.200 0.213 0.000 1.063 11 S HN 0.077 nan 8.310 nan 0.000 0.476 12 P HA -0.070 nan 4.420 nan 0.000 0.218 12 P C 0.788 178.164 177.300 0.128 0.000 1.148 12 P CA 0.983 64.139 63.100 0.093 0.000 0.822 12 P CB 0.174 31.907 31.700 0.056 0.000 0.784 13 D N -0.487 119.976 120.400 0.104 0.000 2.117 13 D HA -0.134 4.508 4.640 0.003 0.000 0.197 13 D C 2.036 178.403 176.300 0.111 0.000 0.987 13 D CA 1.641 55.695 54.000 0.089 0.000 0.829 13 D CB -0.834 40.008 40.800 0.070 0.000 0.961 13 D HN 0.065 nan 8.370 nan 0.000 0.460 14 A N 0.058 122.980 122.820 0.169 0.000 1.902 14 A HA -0.224 4.098 4.320 0.003 0.000 0.217 14 A C 2.200 179.927 177.584 0.237 0.000 1.181 14 A CA 1.230 53.392 52.037 0.207 0.000 0.623 14 A CB -0.979 18.209 19.000 0.313 0.000 0.818 14 A HN 0.302 nan 8.150 nan 0.000 0.443 15 Y N 0.625 121.011 120.300 0.144 0.000 2.163 15 Y HA -0.056 4.497 4.550 0.004 0.000 0.288 15 Y C 2.690 178.620 175.900 0.050 0.000 1.136 15 Y CA 1.018 59.149 58.100 0.052 0.000 1.147 15 Y CB -0.716 37.632 38.460 -0.186 0.000 0.987 15 Y HN 0.305 nan 8.280 nan 0.000 0.509 16 A N 1.024 123.833 122.820 -0.017 0.000 1.908 16 A HA 0.035 4.356 4.320 0.003 0.000 0.218 16 A C 1.840 179.376 177.584 -0.079 0.000 1.181 16 A CA 1.127 53.115 52.037 -0.082 0.000 0.627 16 A CB -1.591 17.410 19.000 0.000 0.000 0.818 16 A HN 0.522 nan 8.150 nan 0.000 0.445 20 G N 1.043 109.838 108.800 -0.008 0.000 2.432 20 G HA2 -0.167 3.795 3.960 0.003 0.000 0.219 20 G HA3 -0.167 3.795 3.960 0.003 0.000 0.219 20 G C 1.330 176.252 174.900 0.037 0.000 1.135 20 G CA 0.936 46.042 45.100 0.009 0.000 0.767 20 G HN 0.163 nan 8.290 nan 0.000 0.550 21 L N 0.221 121.473 121.223 0.048 0.000 2.017 21 L HA -0.071 4.271 4.340 0.003 0.000 0.208 21 L C 2.912 179.872 176.870 0.150 0.000 1.073 21 L CA 1.169 56.062 54.840 0.087 0.000 0.745 21 L CB -0.444 41.661 42.059 0.076 0.000 0.894 21 L HN 0.152 nan 8.230 nan 0.000 0.432 22 E N 0.447 120.773 120.200 0.210 0.000 2.106 22 E HA -0.234 4.118 4.350 0.003 0.000 0.192 22 E C 2.045 178.708 176.600 0.106 0.000 0.984 22 E CA 1.018 57.539 56.400 0.203 0.000 0.806 22 E CB -0.147 29.703 29.700 0.249 0.000 0.750 22 E HN 0.429 nan 8.360 nan 0.000 0.458 23 K N 0.978 121.424 120.400 0.077 0.000 2.026 23 K HA -0.118 4.204 4.320 0.003 0.000 0.208 23 K C 2.133 178.758 176.600 0.041 0.000 1.048 23 K CA 1.339 57.654 56.287 0.046 0.000 0.929 23 K CB -0.097 32.421 32.500 0.030 0.000 0.713 23 K HN 0.055 nan 8.250 nan 0.000 0.439 24 A N 1.295 124.144 122.820 0.047 0.000 1.902 24 A HA -0.136 4.185 4.320 0.003 0.000 0.217 24 A C 2.147 179.757 177.584 0.043 0.000 1.181 24 A CA 1.425 53.487 52.037 0.041 0.000 0.623 24 A CB -0.645 18.381 19.000 0.043 0.000 0.818 24 A HN 0.347 nan 8.150 nan 0.000 0.443 25 L N -0.857 120.402 121.223 0.059 0.000 2.056 25 L HA -0.175 4.167 4.340 0.003 0.000 0.207 25 L C 3.080 179.964 176.870 0.025 0.000 1.078 25 L CA 0.949 55.819 54.840 0.050 0.000 0.749 25 L CB -0.488 41.615 42.059 0.074 0.000 0.901 25 L HN 0.440 nan 8.230 nan 0.000 0.433 26 A N -0.017 122.818 122.820 0.025 0.000 1.978 26 A HA -0.216 4.106 4.320 0.003 0.000 0.220 26 A C 2.224 179.816 177.584 0.012 0.000 1.170 26 A CA 1.632 53.676 52.037 0.012 0.000 0.636 26 A CB -0.299 18.710 19.000 0.015 0.000 0.810 26 A HN 0.366 nan 8.150 nan 0.000 0.448 27 K N -0.431 119.980 120.400 0.018 0.000 2.400 27 K HA 0.293 4.614 4.320 0.003 0.000 0.194 27 K C 0.781 177.391 176.600 0.016 0.000 1.033 27 K CA 0.303 56.599 56.287 0.016 0.000 1.021 27 K CB -0.066 32.444 32.500 0.017 0.000 0.808 27 K HN 0.445 nan 8.250 nan 0.000 0.505 28 A N 0.729 123.560 122.820 0.019 0.000 2.445 28 A HA 0.278 4.599 4.320 0.003 0.000 0.242 28 A C 1.378 178.974 177.584 0.020 0.000 1.075 28 A CA 0.284 52.334 52.037 0.021 0.000 0.777 28 A CB 0.367 19.381 19.000 0.023 0.000 1.013 28 A HN 0.329 nan 8.150 nan 0.000 0.493 29 G N 0.734 109.549 108.800 0.024 0.000 2.443 29 G HA2 0.083 4.044 3.960 0.003 0.000 0.219 29 G HA3 0.083 4.044 3.960 0.003 0.000 0.219 29 G C 0.665 175.588 174.900 0.037 0.000 1.131 29 G CA 0.341 45.458 45.100 0.028 0.000 0.775 29 G HN 0.643 nan 8.290 nan 0.000 0.547 30 L N 2.418 123.666 121.223 0.043 0.000 2.601 30 L HA 0.073 4.415 4.340 0.003 0.000 0.277 30 L C 0.912 177.806 176.870 0.041 0.000 1.219 30 L CA -0.662 54.213 54.840 0.058 0.000 0.915 30 L CB 0.200 42.285 42.059 0.043 0.000 1.160 30 L HN 0.375 nan 8.230 nan 0.000 0.494 31 E N 4.405 124.636 120.200 0.053 0.000 2.392 31 E HA -0.087 4.265 4.350 0.003 0.000 0.264 31 E C 0.585 177.193 176.600 0.013 0.000 1.024 31 E CA -0.411 56.007 56.400 0.031 0.000 0.903 31 E CB 0.568 30.290 29.700 0.036 0.000 0.963 31 E HN 0.592 nan 8.360 nan 0.000 0.432 32 R N 3.584 124.081 120.500 -0.005 0.000 2.081 32 R HA -0.059 4.282 4.340 0.003 0.000 0.235 32 R C -0.969 175.315 176.300 -0.027 0.000 1.131 32 R CA 1.484 57.566 56.100 -0.030 0.000 0.960 32 R CB -1.622 28.658 30.300 -0.033 0.000 0.856 32 R HN 0.432 nan 8.270 nan 0.000 0.436 33 P HA -0.111 nan 4.420 nan 0.000 0.218 33 P C 1.157 178.472 177.300 0.025 0.000 1.149 33 P CA 0.749 63.856 63.100 0.012 0.000 0.817 33 P CB -0.084 31.629 31.700 0.022 0.000 0.785 34 L N -0.573 120.670 121.223 0.033 0.000 2.056 34 L HA -0.090 4.251 4.340 0.003 0.000 0.207 34 L C 2.145 179.027 176.870 0.021 0.000 1.078 34 L CA 1.648 56.516 54.840 0.048 0.000 0.749 34 L CB -1.261 40.849 42.059 0.085 0.000 0.901 34 L HN -0.133 nan 8.230 nan 0.000 0.433 35 I N -0.444 120.116 120.570 -0.015 0.000 2.208 35 I HA -0.256 3.916 4.170 0.003 0.000 0.245 35 I C 2.380 178.424 176.117 -0.121 0.000 1.097 35 I CA 1.067 62.323 61.300 -0.073 0.000 1.363 35 I CB -0.450 37.451 38.000 -0.165 0.000 1.051 35 I HN 0.296 nan 8.210 nan 0.000 0.413 36 E N 0.815 120.950 120.200 -0.108 0.000 2.077 36 E HA -0.168 4.184 4.350 0.003 0.000 0.193 36 E C 2.371 178.997 176.600 0.044 0.000 0.989 36 E CA 1.128 57.495 56.400 -0.056 0.000 0.800 36 E CB -0.363 29.334 29.700 -0.005 0.000 0.746 36 E HN 0.515 nan 8.360 nan 0.000 0.452 37 L N 0.455 121.705 121.223 0.045 0.000 2.012 37 L HA -0.186 4.156 4.340 0.003 0.000 0.210 37 L C 2.601 179.484 176.870 0.021 0.000 1.073 37 L CA 0.935 55.799 54.840 0.040 0.000 0.748 37 L CB -0.719 41.353 42.059 0.021 0.000 0.891 37 L HN -0.003 nan 8.230 nan 0.000 0.431 38 V N -1.064 118.875 119.914 0.042 0.000 2.287 38 V HA -0.328 3.794 4.120 0.003 0.000 0.248 38 V C 2.319 178.491 176.094 0.129 0.000 1.053 38 V CA 1.883 64.225 62.300 0.069 0.000 1.027 38 V CB -0.678 31.216 31.823 0.118 0.000 0.646 38 V HN 0.273 nan 8.190 nan 0.000 0.447 39 Y N -0.693 119.543 120.300 -0.107 0.000 2.145 39 Y HA -0.189 4.363 4.550 0.002 0.000 0.286 39 Y C 2.185 178.033 175.900 -0.086 0.000 1.145 39 Y CA 1.482 59.469 58.100 -0.188 0.000 1.148 39 Y CB -0.769 37.381 38.460 -0.517 0.000 0.981 39 Y HN 0.178 nan 8.280 nan 0.000 0.507 40 L N 0.212 121.524 121.223 0.148 0.000 2.017 40 L HA -0.162 4.180 4.340 0.003 0.000 0.208 40 L C 2.494 179.416 176.870 0.087 0.000 1.073 40 L CA 1.791 56.715 54.840 0.139 0.000 0.745 40 L CB -0.684 41.457 42.059 0.137 0.000 0.894 40 L HN 0.017 nan 8.230 nan 0.000 0.432 41 R N -0.806 119.726 120.500 0.052 0.000 2.081 41 R HA -0.125 4.217 4.340 0.003 0.000 0.235 41 R C 2.127 178.449 176.300 0.036 0.000 1.131 41 R CA 2.254 58.376 56.100 0.037 0.000 0.960 41 R CB -1.044 29.242 30.300 -0.023 0.000 0.856 41 R HN 0.437 nan 8.270 nan 0.000 0.436 42 T N -0.213 114.348 114.554 0.011 0.000 2.746 42 T HA -0.094 4.258 4.350 0.003 0.000 0.267 42 T C 1.872 176.579 174.700 0.011 0.000 1.039 42 T CA 1.759 63.853 62.100 -0.010 0.000 1.142 42 T CB -0.277 68.552 68.868 -0.064 0.000 0.866 42 T HN 0.264 nan 8.240 nan 0.000 0.444 43 S N 1.379 117.099 115.700 0.034 0.000 2.383 43 S HA -0.114 4.357 4.470 0.003 0.000 0.227 43 S C 2.209 176.852 174.600 0.072 0.000 1.026 43 S CA 0.885 59.127 58.200 0.071 0.000 0.981 43 S CB -0.296 62.979 63.200 0.125 0.000 0.818 43 S HN 0.559 nan 8.310 nan 0.000 0.472 44 Q N 0.612 120.454 119.800 0.070 0.000 2.061 44 Q HA -0.063 4.279 4.340 0.003 0.000 0.204 44 Q C 2.150 178.182 176.000 0.053 0.000 0.984 44 Q CA 1.396 57.239 55.803 0.066 0.000 0.846 44 Q CB -0.387 28.395 28.738 0.073 0.000 0.902 44 Q HN 0.505 nan 8.270 nan 0.000 0.421 45 I N 1.100 121.698 120.570 0.047 0.000 2.226 45 I HA -0.262 3.909 4.170 0.003 0.000 0.245 45 I C 1.524 177.655 176.117 0.023 0.000 1.100 45 I CA 0.825 62.145 61.300 0.035 0.000 1.374 45 I CB -0.218 37.800 38.000 0.030 0.000 1.057 45 I HN 0.206 nan 8.210 nan 0.000 0.413 46 N N 0.864 119.577 118.700 0.023 0.000 2.467 46 N HA 0.011 4.753 4.740 0.003 0.000 0.184 46 N C 1.181 176.710 175.510 0.031 0.000 1.106 46 N CA 0.998 54.058 53.050 0.018 0.000 0.892 46 N CB 0.212 38.707 38.487 0.013 0.000 0.969 46 N HN 0.438 nan 8.380 nan 0.000 0.454 47 G N 0.927 109.752 108.800 0.042 0.000 2.246 47 G HA2 -0.282 3.679 3.960 0.003 0.000 0.273 47 G HA3 -0.282 3.679 3.960 0.003 0.000 0.273 47 G C 0.065 175.005 174.900 0.067 0.000 1.055 47 G CA 0.316 45.445 45.100 0.049 0.000 0.851 47 G HN 0.481 nan 8.290 nan 0.000 0.500 48 C N 1.059 120.412 119.300 0.087 0.000 2.168 48 C HA 0.736 5.197 4.460 0.003 0.000 0.333 48 C C 2.018 177.096 174.990 0.146 0.000 1.106 48 C CA 0.293 59.388 59.018 0.127 0.000 1.574 48 C CB -0.627 27.208 27.740 0.157 0.000 2.055 48 C HN 1.104 nan 8.230 nan 0.000 0.473 49 A N 4.142 127.043 122.820 0.135 0.000 1.933 49 A HA -0.135 4.187 4.320 0.003 0.000 0.218 49 A C 1.793 179.457 177.584 0.134 0.000 1.175 49 A CA 1.657 53.763 52.037 0.116 0.000 0.628 49 A CB -0.832 18.227 19.000 0.098 0.000 0.814 49 A HN 1.013 nan 8.150 nan 0.000 0.444 50 Y N 0.220 120.561 120.300 0.069 0.000 2.097 50 Y HA -0.325 4.227 4.550 0.002 0.000 0.282 50 Y C 2.587 178.522 175.900 0.057 0.000 1.152 50 Y CA 2.006 60.143 58.100 0.063 0.000 1.136 50 Y CB -0.694 37.820 38.460 0.091 0.000 0.975 50 Y HN 0.375 nan 8.280 nan 0.000 0.498 51 C N -1.071 118.376 119.300 0.245 0.000 2.440 51 C HA -0.120 4.342 4.460 0.003 0.000 0.278 51 C C 2.790 177.871 174.990 0.151 0.000 1.295 51 C CA 0.849 59.996 59.018 0.214 0.000 1.738 51 C CB -1.214 26.735 27.740 0.347 0.000 1.987 51 C HN 0.514 nan 8.230 nan 0.000 0.492 52 V N 1.362 121.345 119.914 0.115 0.000 2.287 52 V HA -0.168 3.954 4.120 0.003 0.000 0.248 52 V C 1.325 177.429 176.094 0.018 0.000 1.053 52 V CA 1.702 64.055 62.300 0.088 0.000 1.027 52 V CB -0.761 31.107 31.823 0.075 0.000 0.646 52 V HN 0.565 nan 8.190 nan 0.000 0.447 56 A N 1.696 124.552 122.820 0.061 0.000 1.898 56 A HA -0.158 4.163 4.320 0.003 0.000 0.216 56 A C 2.064 179.650 177.584 0.002 0.000 1.181 56 A CA 1.821 53.883 52.037 0.040 0.000 0.620 56 A CB -0.230 18.787 19.000 0.029 0.000 0.819 56 A HN 0.244 nan 8.150 nan 0.000 0.442 57 N N 0.662 119.336 118.700 -0.043 0.000 2.106 57 N HA -0.121 4.621 4.740 0.003 0.000 0.188 57 N C 1.084 176.564 175.510 -0.050 0.000 1.029 57 N CA 1.586 54.601 53.050 -0.059 0.000 0.848 57 N CB -0.493 37.936 38.487 -0.096 0.000 1.007 57 N HN 0.411 nan 8.380 nan 0.000 0.423 58 D N 0.673 121.037 120.400 -0.060 0.000 2.178 58 D HA -0.008 4.634 4.640 0.003 0.000 0.202 58 D C 1.778 178.081 176.300 0.004 0.000 0.974 58 D CA 0.825 54.806 54.000 -0.032 0.000 0.841 58 D CB -0.242 40.549 40.800 -0.014 0.000 0.953 58 D HN 0.225 nan 8.370 nan 0.000 0.478 59 A N 1.047 123.884 122.820 0.029 0.000 1.902 59 A HA -0.186 4.136 4.320 0.003 0.000 0.217 59 A C 2.154 179.746 177.584 0.013 0.000 1.181 59 A CA 1.156 53.212 52.037 0.032 0.000 0.623 59 A CB -0.400 18.635 19.000 0.058 0.000 0.818 59 A HN 0.120 nan 8.150 nan 0.000 0.443 60 R N -0.109 120.393 120.500 0.004 0.000 2.091 60 R HA -0.134 4.208 4.340 0.003 0.000 0.238 60 R C 2.102 178.395 176.300 -0.012 0.000 1.136 60 R CA 1.610 57.707 56.100 -0.006 0.000 0.959 60 R CB -0.323 29.970 30.300 -0.012 0.000 0.856 60 R HN 0.498 nan 8.270 nan 0.000 0.437 61 K N 0.267 120.657 120.400 -0.016 0.000 2.147 61 K HA -0.063 4.259 4.320 0.003 0.000 0.205 61 K C 1.709 178.300 176.600 -0.015 0.000 1.049 61 K CA 1.253 57.528 56.287 -0.019 0.000 0.936 61 K CB 0.009 32.493 32.500 -0.026 0.000 0.722 61 K HN 0.137 nan 8.250 nan 0.000 0.446 62 A N 0.361 123.175 122.820 -0.010 0.000 2.302 62 A HA 0.242 4.564 4.320 0.003 0.000 0.219 62 A C 1.230 178.810 177.584 -0.005 0.000 1.243 62 A CA 0.734 52.766 52.037 -0.008 0.000 0.856 62 A CB -0.294 18.701 19.000 -0.007 0.000 0.893 62 A HN 0.420 nan 8.150 nan 0.000 0.491 63 G N -1.032 107.764 108.800 -0.008 0.000 2.175 63 G HA2 -0.193 3.769 3.960 0.003 0.000 0.244 63 G HA3 -0.193 3.769 3.960 0.003 0.000 0.244 63 G C -0.024 174.869 174.900 -0.011 0.000 0.982 63 G CA 0.149 45.243 45.100 -0.010 0.000 0.641 63 G HN 0.427 nan 8.290 nan 0.000 0.527 64 E N 1.691 121.888 120.200 -0.004 0.000 2.398 64 E HA 0.412 4.764 4.350 0.003 0.000 0.263 64 E C 1.181 177.770 176.600 -0.020 0.000 1.046 64 E CA 0.788 57.186 56.400 -0.004 0.000 0.908 64 E CB 0.777 30.489 29.700 0.020 0.000 0.963 64 E HN 0.598 nan 8.360 nan 0.000 0.431 65 T N -0.461 114.069 114.554 -0.041 0.000 2.918 65 T HA 0.231 4.583 4.350 0.003 0.000 0.283 65 T C 1.008 175.673 174.700 -0.058 0.000 1.001 65 T CA -0.830 61.233 62.100 -0.061 0.000 1.041 65 T CB 1.086 69.893 68.868 -0.102 0.000 1.028 65 T HN 0.170 nan 8.240 nan 0.000 0.511 66 E N 0.525 120.691 120.200 -0.057 0.000 2.153 66 E HA -0.165 4.186 4.350 0.003 0.000 0.194 66 E C 2.012 178.570 176.600 -0.071 0.000 0.988 66 E CA 1.133 57.507 56.400 -0.044 0.000 0.811 66 E CB -0.364 29.316 29.700 -0.034 0.000 0.746 66 E HN 0.822 nan 8.360 nan 0.000 0.466 67 Q N 1.411 121.124 119.800 -0.145 0.000 2.061 67 Q HA -0.145 4.197 4.340 0.003 0.000 0.204 67 Q C 2.092 177.919 176.000 -0.289 0.000 0.984 67 Q CA 1.832 57.472 55.803 -0.272 0.000 0.846 67 Q CB -0.110 28.369 28.738 -0.432 0.000 0.902 67 Q HN 0.133 nan 8.270 nan 0.000 0.421 68 R N -0.670 119.683 120.500 -0.244 0.000 2.075 68 R HA -0.000 4.341 4.340 0.003 0.000 0.232 68 R C 2.426 178.818 176.300 0.152 0.000 1.126 68 R CA 1.376 57.414 56.100 -0.103 0.000 0.963 68 R CB -0.302 29.911 30.300 -0.145 0.000 0.858 68 R HN 0.300 nan 8.270 nan 0.000 0.435 69 L N 1.087 122.359 121.223 0.081 0.000 2.093 69 L HA -0.214 4.127 4.340 0.003 0.000 0.208 69 L C 2.721 179.666 176.870 0.126 0.000 1.085 69 L CA 1.385 56.294 54.840 0.115 0.000 0.755 69 L CB -0.508 41.589 42.059 0.063 0.000 0.904 69 L HN 0.345 nan 8.230 nan 0.000 0.435 70 Q N -0.088 119.768 119.800 0.092 0.000 2.311 70 Q HA -0.065 4.277 4.340 0.003 0.000 0.203 70 Q C 1.934 178.030 176.000 0.160 0.000 0.954 70 Q CA 1.203 57.066 55.803 0.099 0.000 0.885 70 Q CB -0.101 28.672 28.738 0.058 0.000 0.963 70 Q HN 0.389 nan 8.270 nan 0.000 0.471 71 A N 0.802 123.764 122.820 0.238 0.000 2.195 71 A HA 0.095 4.417 4.320 0.003 0.000 0.210 71 A C 1.900 179.766 177.584 0.470 0.000 1.165 71 A CA 0.047 52.315 52.037 0.384 0.000 0.806 71 A CB -0.178 19.152 19.000 0.549 0.000 0.847 71 A HN 0.356 nan 8.150 nan 0.000 0.482 72 L N 0.835 122.308 121.223 0.417 0.000 2.079 72 L HA -0.208 4.133 4.340 0.003 0.000 0.210 72 L C 2.509 179.522 176.870 0.239 0.000 1.081 72 L CA 2.512 57.511 54.840 0.265 0.000 0.752 72 L CB -0.766 41.404 42.059 0.185 0.000 0.896 72 L HN 0.644 nan 8.230 nan 0.000 0.433 73 C N -2.100 117.321 119.300 0.200 0.000 2.449 73 C HA 0.139 4.600 4.460 0.003 0.000 0.283 73 C C 1.689 176.751 174.990 0.120 0.000 1.453 73 C CA 0.142 59.256 59.018 0.160 0.000 1.779 73 C CB -2.013 25.794 27.740 0.111 0.000 1.779 73 C HN 0.466 nan 8.230 nan 0.000 0.546 74 V N -2.393 117.596 119.914 0.126 0.000 2.909 74 V HA 0.305 4.427 4.120 0.003 0.000 0.362 74 V C 1.502 177.593 176.094 -0.005 0.000 1.356 74 V CA -0.489 61.818 62.300 0.013 0.000 1.195 74 V CB -1.525 30.323 31.823 0.043 0.000 1.256 74 V HN 0.766 nan 8.190 nan 0.000 0.567 75 W N 0.918 122.217 121.300 -0.001 0.000 2.350 75 W HA -0.209 4.453 4.660 0.004 0.000 0.289 75 W C 1.355 177.900 176.519 0.044 0.000 1.215 75 W CA 1.407 58.731 57.345 -0.034 0.000 1.236 75 W CB -0.952 28.160 29.460 -0.580 0.000 1.130 75 W HN 0.388 nan 8.180 nan 0.000 0.541 76 Q N 0.927 120.205 119.800 -0.870 0.000 2.152 76 Q HA -0.175 4.167 4.340 0.003 0.000 0.206 76 Q C 1.515 177.364 176.000 -0.253 0.000 0.985 76 Q CA 1.907 57.232 55.803 -0.797 0.000 0.863 76 Q CB -0.393 27.774 28.738 -0.951 0.000 0.904 76 Q HN 0.169 nan 8.270 nan 0.000 0.422 77 E N 0.434 120.534 120.200 -0.167 0.000 2.411 77 E HA 0.100 4.451 4.350 0.003 0.000 0.204 77 E C -0.400 176.174 176.600 -0.043 0.000 1.059 77 E CA 0.116 56.465 56.400 -0.085 0.000 1.112 77 E CB 0.217 29.865 29.700 -0.086 0.000 1.168 77 E HN 0.364 nan 8.360 nan 0.000 0.445 78 T N -2.610 111.943 114.554 -0.000 0.000 2.916 78 T HA 0.530 4.882 4.350 0.003 0.000 0.292 78 T C -2.273 172.324 174.700 -0.171 0.000 1.064 78 T CA -1.675 60.344 62.100 -0.136 0.000 1.011 78 T CB 2.622 71.468 68.868 -0.036 0.000 1.152 78 T HN -0.232 nan 8.240 nan 0.000 0.510 79 P HA 0.220 nan 4.420 nan 0.000 0.266 79 P C 0.027 177.197 177.300 -0.218 0.000 1.381 79 P CA -0.141 62.797 63.100 -0.271 0.000 0.940 79 P CB -0.173 31.373 31.700 -0.257 0.000 1.435 80 Y N -0.653 119.613 120.300 -0.057 0.000 2.544 80 Y HA 0.220 4.771 4.550 0.003 0.000 0.286 80 Y C 0.839 176.410 175.900 -0.547 0.000 1.141 80 Y CA -0.310 57.570 58.100 -0.367 0.000 1.299 80 Y CB -0.627 37.453 38.460 -0.633 0.000 1.030 80 Y HN -0.176 nan 8.280 nan 0.000 0.543 81 F N -0.046 120.017 119.950 0.188 0.000 2.469 81 F HA 0.407 4.936 4.527 0.002 0.000 0.332 81 F C 0.764 176.606 175.800 0.069 0.000 1.103 81 F CA -1.785 56.290 58.000 0.124 0.000 0.979 81 F CB 0.955 40.035 39.000 0.134 0.000 1.137 81 F HN -0.277 nan 8.300 nan 0.000 0.463 82 T N -0.028 114.629 114.554 0.171 0.000 2.813 82 T HA 0.174 4.526 4.350 0.003 0.000 0.297 82 T C -1.938 172.785 174.700 0.038 0.000 1.036 82 T CA -1.428 60.718 62.100 0.077 0.000 1.044 82 T CB 1.078 69.964 68.868 0.031 0.000 0.993 82 T HN 0.304 nan 8.240 nan 0.000 0.535 83 P HA -0.150 nan 4.420 nan 0.000 0.216 83 P C 1.690 178.727 177.300 -0.438 0.000 1.154 83 P CA 1.248 64.287 63.100 -0.100 0.000 0.865 83 P CB -0.000 31.741 31.700 0.069 0.000 0.789 84 R N 0.234 120.543 120.500 -0.318 0.000 2.075 84 R HA -0.145 4.196 4.340 0.003 0.000 0.232 84 R C 2.076 178.270 176.300 -0.176 0.000 1.126 84 R CA 1.627 57.476 56.100 -0.419 0.000 0.963 84 R CB -0.393 29.700 30.300 -0.345 0.000 0.858 84 R HN 0.196 nan 8.270 nan 0.000 0.435 85 E N -0.144 120.017 120.200 -0.065 0.000 2.072 85 E HA -0.178 4.174 4.350 0.003 0.000 0.191 85 E C 2.214 178.719 176.600 -0.157 0.000 0.985 85 E CA 1.123 57.515 56.400 -0.014 0.000 0.801 85 E CB 0.004 29.758 29.700 0.090 0.000 0.750 85 E HN 0.345 nan 8.360 nan 0.000 0.452 86 R N 0.560 120.978 120.500 -0.137 0.000 2.096 86 R HA -0.084 4.257 4.340 0.003 0.000 0.235 86 R C 2.391 178.607 176.300 -0.141 0.000 1.127 86 R CA 1.063 57.058 56.100 -0.175 0.000 0.968 86 R CB -0.298 30.100 30.300 0.164 0.000 0.861 86 R HN 0.104 nan 8.270 nan 0.000 0.440 87 A N 1.363 124.110 122.820 -0.122 0.000 1.883 87 A HA -0.149 4.173 4.320 0.003 0.000 0.217 87 A C 2.385 180.022 177.584 0.089 0.000 1.186 87 A CA 1.802 53.842 52.037 0.005 0.000 0.624 87 A CB -0.722 18.242 19.000 -0.060 0.000 0.822 87 A HN 0.400 nan 8.150 nan 0.000 0.444 88 A N -0.516 122.362 122.820 0.096 0.000 1.930 88 A HA 0.008 4.330 4.320 0.003 0.000 0.217 88 A C 2.158 179.710 177.584 -0.053 0.000 1.175 88 A CA 1.447 53.498 52.037 0.024 0.000 0.627 88 A CB -0.541 18.494 19.000 0.058 0.000 0.815 88 A HN 0.472 nan 8.150 nan 0.000 0.443 89 L N -0.967 120.065 121.223 -0.320 0.000 2.156 89 L HA -0.126 4.216 4.340 0.003 0.000 0.208 89 L C 3.061 179.809 176.870 -0.202 0.000 1.095 89 L CA 0.806 55.295 54.840 -0.586 0.000 0.770 89 L CB -0.499 40.567 42.059 -1.655 0.000 0.914 89 L HN 0.437 nan 8.230 nan 0.000 0.439 90 A N -0.292 122.537 122.820 0.016 0.000 1.877 90 A HA -0.275 4.047 4.320 0.003 0.000 0.216 90 A C 2.184 179.932 177.584 0.274 0.000 1.186 90 A CA 1.377 53.607 52.037 0.322 0.000 0.620 90 A CB -1.055 18.157 19.000 0.354 0.000 0.822 90 A HN 0.644 nan 8.150 nan 0.000 0.443 91 W N 0.961 122.270 121.300 0.015 0.000 2.318 91 W HA -0.213 4.449 4.660 0.002 0.000 0.313 91 W C 2.098 178.604 176.519 -0.023 0.000 1.221 91 W CA 2.222 59.560 57.345 -0.011 0.000 1.266 91 W CB -0.490 28.935 29.460 -0.059 0.000 1.150 91 W HN 0.372 nan 8.180 nan 0.000 0.496 92 T N 0.818 115.444 114.554 0.119 0.000 2.684 92 T HA -0.245 4.106 4.350 0.003 0.000 0.267 92 T C 1.500 176.187 174.700 -0.023 0.000 1.036 92 T CA 1.918 64.016 62.100 -0.002 0.000 1.148 92 T CB -0.460 68.395 68.868 -0.021 0.000 0.863 92 T HN 0.251 nan 8.240 nan 0.000 0.436 93 E N 0.835 121.067 120.200 0.054 0.000 2.072 93 E HA -0.124 4.228 4.350 0.003 0.000 0.191 93 E C 2.609 179.213 176.600 0.007 0.000 0.985 93 E CA 0.817 57.264 56.400 0.078 0.000 0.801 93 E CB -0.139 29.683 29.700 0.203 0.000 0.750 93 E HN 0.503 nan 8.360 nan 0.000 0.452 94 Q N 0.420 120.210 119.800 -0.017 0.000 2.084 94 Q HA -0.088 4.254 4.340 0.003 0.000 0.202 94 Q C 2.474 178.370 176.000 -0.174 0.000 0.978 94 Q CA 0.896 56.651 55.803 -0.080 0.000 0.844 94 Q CB -0.180 28.511 28.738 -0.078 0.000 0.898 94 Q HN 0.347 nan 8.270 nan 0.000 0.426 95 L N 0.043 121.098 121.223 -0.280 0.000 2.156 95 L HA -0.074 4.268 4.340 0.003 0.000 0.208 95 L C 2.477 179.237 176.870 -0.183 0.000 1.095 95 L CA 0.664 55.318 54.840 -0.310 0.000 0.770 95 L CB -0.593 41.179 42.059 -0.477 0.000 0.914 95 L HN 0.105 nan 8.230 nan 0.000 0.439 96 A N 0.439 123.182 122.820 -0.128 0.000 1.908 96 A HA -0.182 4.140 4.320 0.003 0.000 0.218 96 A C 2.007 179.548 177.584 -0.072 0.000 1.181 96 A CA 1.410 53.398 52.037 -0.082 0.000 0.627 96 A CB -0.369 18.605 19.000 -0.044 0.000 0.818 96 A HN 0.380 nan 8.150 nan 0.000 0.445 97 R N -0.687 119.772 120.500 -0.069 0.000 2.702 97 R HA 0.250 4.592 4.340 0.003 0.000 0.314 97 R C 0.931 177.190 176.300 -0.068 0.000 1.152 97 R CA -0.343 55.724 56.100 -0.054 0.000 1.097 97 R CB -0.119 30.161 30.300 -0.032 0.000 1.343 97 R HN 0.387 nan 8.270 nan 0.000 0.575 98 L N 1.101 122.269 121.223 -0.091 0.000 2.191 98 L HA -0.167 4.175 4.340 0.003 0.000 0.212 98 L C 2.080 178.905 176.870 -0.075 0.000 1.103 98 L CA 1.884 56.664 54.840 -0.100 0.000 0.769 98 L CB -0.231 41.754 42.059 -0.122 0.000 0.908 98 L HN 0.196 nan 8.230 nan 0.000 0.438 99 S N -2.060 113.601 115.700 -0.065 0.000 2.515 99 S HA -0.141 4.330 4.470 0.003 0.000 0.231 99 S C 1.603 176.177 174.600 -0.043 0.000 0.987 99 S CA 0.658 58.826 58.200 -0.053 0.000 0.936 99 S CB -0.416 62.753 63.200 -0.051 0.000 0.766 99 S HN 0.684 nan 8.310 nan 0.000 0.528 100 Q N 0.754 120.530 119.800 -0.041 0.000 2.408 100 Q HA 0.450 4.791 4.340 0.003 0.000 0.205 100 Q C 0.930 176.914 176.000 -0.026 0.000 0.919 100 Q CA 0.271 56.055 55.803 -0.030 0.000 0.932 100 Q CB 0.591 29.313 28.738 -0.026 0.000 1.058 100 Q HN 0.700 nan 8.270 nan 0.000 0.517 101 G N 0.304 109.085 108.800 -0.033 0.000 2.359 101 G HA2 0.340 4.302 3.960 0.003 0.000 0.293 101 G HA3 0.340 4.302 3.960 0.003 0.000 0.293 101 G C -1.675 173.205 174.900 -0.034 0.000 1.300 101 G CA -0.609 44.475 45.100 -0.026 0.000 0.888 101 G HN 0.133 nan 8.290 nan 0.000 0.541 102 A N -0.456 122.349 122.820 -0.026 0.000 2.445 102 A HA 0.623 4.945 4.320 0.003 0.000 0.242 102 A C 0.683 178.249 177.584 -0.030 0.000 1.075 102 A CA -0.094 51.921 52.037 -0.037 0.000 0.777 102 A CB 0.097 19.075 19.000 -0.037 0.000 1.013 102 A HN 0.943 nan 8.150 nan 0.000 0.493 103 L N 3.100 124.294 121.223 -0.049 0.000 2.380 103 L HA 0.232 4.574 4.340 0.003 0.000 0.273 103 L C -1.611 175.275 176.870 0.025 0.000 1.138 103 L CA -1.456 53.367 54.840 -0.028 0.000 0.832 103 L CB 0.514 42.535 42.059 -0.063 0.000 1.124 103 L HN 0.562 nan 8.230 nan 0.000 0.454 104 P HA 0.002 nan 4.420 nan 0.000 0.265 104 P C 0.175 177.611 177.300 0.226 0.000 1.187 104 P CA -0.071 63.150 63.100 0.202 0.000 0.766 104 P CB 0.457 32.257 31.700 0.166 0.000 0.820 105 H N 1.830 120.935 119.070 0.058 0.000 2.289 105 H HA -0.106 4.451 4.556 0.003 0.000 0.296 105 H C 2.047 177.421 175.328 0.077 0.000 1.091 105 H CA 2.291 58.374 56.048 0.060 0.000 1.274 105 H CB -1.032 28.756 29.762 0.044 0.000 1.364 105 H HN 0.637 nan 8.280 nan 0.000 0.490 106 G N -0.411 108.522 108.800 0.222 0.000 3.088 106 G HA2 0.046 4.008 3.960 0.003 0.000 0.212 106 G HA3 0.046 4.008 3.960 0.003 0.000 0.212 106 G C 1.477 176.473 174.900 0.160 0.000 1.173 106 G CA -0.026 45.166 45.100 0.155 0.000 0.779 106 G HN 0.221 nan 8.290 nan 0.000 0.540 107 L N 0.244 121.590 121.223 0.204 0.000 2.017 107 L HA 0.064 4.406 4.340 0.003 0.000 0.208 107 L C 2.506 179.523 176.870 0.247 0.000 1.073 107 L CA 1.389 56.388 54.840 0.264 0.000 0.745 107 L CB -0.357 41.907 42.059 0.342 0.000 0.894 107 L HN 0.220 nan 8.230 nan 0.000 0.432 108 L N -0.529 120.840 121.223 0.244 0.000 2.046 108 L HA -0.209 4.132 4.340 0.003 0.000 0.208 108 L C 2.041 178.914 176.870 0.005 0.000 1.077 108 L CA 1.838 56.711 54.840 0.054 0.000 0.747 108 L CB -1.030 41.098 42.059 0.116 0.000 0.896 108 L HN 0.314 nan 8.230 nan 0.000 0.432 109 D N -0.221 120.215 120.400 0.060 0.000 2.123 109 D HA -0.196 4.446 4.640 0.003 0.000 0.196 109 D C 2.081 178.408 176.300 0.044 0.000 0.992 109 D CA 1.508 55.534 54.000 0.044 0.000 0.833 109 D CB 0.004 40.838 40.800 0.056 0.000 0.954 109 D HN 0.557 nan 8.370 nan 0.000 0.455 110 E N -0.078 120.170 120.200 0.081 0.000 2.106 110 E HA -0.129 4.222 4.350 0.003 0.000 0.192 110 E C 2.086 178.782 176.600 0.161 0.000 0.984 110 E CA 0.173 56.643 56.400 0.116 0.000 0.806 110 E CB -0.039 29.755 29.700 0.157 0.000 0.750 110 E HN 0.106 nan 8.360 nan 0.000 0.458 111 L N 1.318 122.597 121.223 0.095 0.000 2.083 111 L HA -0.151 4.191 4.340 0.003 0.000 0.209 111 L C 2.084 179.041 176.870 0.144 0.000 1.083 111 L CA 1.598 56.493 54.840 0.093 0.000 0.752 111 L CB -0.136 41.732 42.059 -0.319 0.000 0.899 111 L HN -0.072 nan 8.230 nan 0.000 0.433 112 R N -0.541 119.976 120.500 0.028 0.000 2.237 112 R HA -0.116 4.226 4.340 0.003 0.000 0.219 112 R C 1.794 178.078 176.300 -0.027 0.000 1.080 112 R CA 1.036 57.144 56.100 0.013 0.000 0.995 112 R CB -0.174 30.119 30.300 -0.012 0.000 0.875 112 R HN 0.561 nan 8.270 nan 0.000 0.462 113 E N -0.969 119.181 120.200 -0.084 0.000 2.358 113 E HA -0.132 4.219 4.350 0.003 0.000 0.195 113 E C 0.797 177.121 176.600 -0.461 0.000 1.010 113 E CA 0.916 57.150 56.400 -0.277 0.000 0.856 113 E CB 0.158 29.638 29.700 -0.367 0.000 0.795 113 E HN 0.597 nan 8.360 nan 0.000 0.504 114 H N -1.947 117.064 119.070 -0.099 0.000 3.017 114 H HA 0.226 4.783 4.556 0.002 0.000 0.255 114 H C -0.387 174.620 175.328 -0.536 0.000 0.990 114 H CA -0.029 55.824 56.048 -0.325 0.000 1.205 114 H CB 0.653 30.153 29.762 -0.437 0.000 1.460 114 H HN -0.085 nan 8.280 nan 0.000 0.478 115 F N 1.459 121.418 119.950 0.016 0.000 2.565 115 F HA 0.237 4.765 4.527 0.002 0.000 0.313 115 F C -0.390 175.380 175.800 -0.051 0.000 1.091 115 F CA -1.658 56.325 58.000 -0.029 0.000 0.915 115 F CB 1.517 40.472 39.000 -0.075 0.000 1.208 115 F HN 0.022 nan 8.300 nan 0.000 0.453 116 D N -0.173 120.317 120.400 0.149 0.000 2.377 116 D HA 0.118 4.760 4.640 0.003 0.000 0.245 116 D C 0.415 176.750 176.300 0.058 0.000 1.196 116 D CA -0.294 53.749 54.000 0.071 0.000 0.962 116 D CB 0.681 41.506 40.800 0.043 0.000 1.127 116 D HN 0.372 nan 8.370 nan 0.000 0.471 117 D N -0.598 119.815 120.400 0.022 0.000 2.144 117 D HA -0.166 4.476 4.640 0.003 0.000 0.199 117 D C 1.627 177.925 176.300 -0.002 0.000 0.984 117 D CA 1.218 55.217 54.000 -0.001 0.000 0.834 117 D CB -0.141 40.658 40.800 -0.001 0.000 0.955 117 D HN 0.584 nan 8.370 nan 0.000 0.465 118 K N 0.839 121.247 120.400 0.012 0.000 2.057 118 K HA -0.149 4.172 4.320 0.003 0.000 0.207 118 K C 1.816 178.421 176.600 0.008 0.000 1.049 118 K CA 1.172 57.467 56.287 0.012 0.000 0.931 118 K CB 0.111 32.623 32.500 0.019 0.000 0.714 118 K HN 0.081 nan 8.250 nan 0.000 0.440 119 E N 0.366 120.584 120.200 0.030 0.000 2.110 119 E HA -0.177 4.174 4.350 0.003 0.000 0.193 119 E C 2.019 178.548 176.600 -0.120 0.000 0.988 119 E CA 1.339 57.757 56.400 0.030 0.000 0.804 119 E CB -0.084 29.743 29.700 0.211 0.000 0.745 119 E HN 0.374 nan 8.360 nan 0.000 0.458 120 I N 1.060 121.545 120.570 -0.142 0.000 2.226 120 I HA -0.262 3.910 4.170 0.003 0.000 0.245 120 I C 2.553 178.581 176.117 -0.147 0.000 1.100 120 I CA 0.867 61.999 61.300 -0.279 0.000 1.374 120 I CB -0.305 37.538 38.000 -0.261 0.000 1.057 120 I HN 0.084 nan 8.210 nan 0.000 0.413 121 A N 0.679 123.464 122.820 -0.059 0.000 1.883 121 A HA -0.243 4.079 4.320 0.003 0.000 0.217 121 A C 2.200 179.786 177.584 0.002 0.000 1.186 121 A CA 1.864 53.898 52.037 -0.005 0.000 0.624 121 A CB -0.618 18.385 19.000 0.005 0.000 0.822 121 A HN 0.458 nan 8.150 nan 0.000 0.444 122 E N -0.775 119.416 120.200 -0.015 0.000 2.077 122 E HA -0.171 4.181 4.350 0.003 0.000 0.193 122 E C 1.949 178.546 176.600 -0.005 0.000 0.989 122 E CA 1.153 57.553 56.400 0.000 0.000 0.800 122 E CB -0.273 29.429 29.700 0.003 0.000 0.746 122 E HN 0.504 nan 8.360 nan 0.000 0.452 123 L N 1.004 122.178 121.223 -0.081 0.000 2.046 123 L HA -0.154 4.188 4.340 0.003 0.000 0.208 123 L C 2.135 179.043 176.870 0.064 0.000 1.077 123 L CA 1.918 56.703 54.840 -0.091 0.000 0.747 123 L CB -0.618 41.216 42.059 -0.374 0.000 0.896 123 L HN 0.025 nan 8.230 nan 0.000 0.432 124 T N -0.300 114.324 114.554 0.116 0.000 2.821 124 T HA -0.138 4.213 4.350 0.003 0.000 0.267 124 T C 1.791 176.555 174.700 0.106 0.000 1.046 124 T CA 1.377 63.605 62.100 0.213 0.000 1.139 124 T CB -0.357 68.675 68.868 0.273 0.000 0.871 124 T HN 0.292 nan 8.240 nan 0.000 0.454 125 L N 1.723 122.994 121.223 0.080 0.000 2.012 125 L HA 0.016 4.358 4.340 0.003 0.000 0.210 125 L C 2.634 179.568 176.870 0.108 0.000 1.073 125 L CA 1.953 56.837 54.840 0.074 0.000 0.748 125 L CB -1.104 40.994 42.059 0.066 0.000 0.891 125 L HN 0.224 nan 8.230 nan 0.000 0.431 126 A N -1.037 121.867 122.820 0.140 0.000 1.865 126 A HA -0.202 4.120 4.320 0.003 0.000 0.217 126 A C 2.284 179.966 177.584 0.164 0.000 1.191 126 A CA 2.353 54.541 52.037 0.252 0.000 0.623 126 A CB -1.285 17.856 19.000 0.234 0.000 0.826 126 A HN 0.320 nan 8.150 nan 0.000 0.444 127 V N -0.118 119.851 119.914 0.090 0.000 2.287 127 V HA -0.257 3.865 4.120 0.003 0.000 0.248 127 V C 2.826 178.891 176.094 -0.048 0.000 1.053 127 V CA 2.461 64.763 62.300 0.004 0.000 1.027 127 V CB -0.881 30.943 31.823 0.001 0.000 0.646 127 V HN 0.580 nan 8.190 nan 0.000 0.447 128 S N -0.098 115.591 115.700 -0.018 0.000 2.368 128 S HA -0.154 4.317 4.470 0.003 0.000 0.225 128 S C 2.186 176.755 174.600 -0.052 0.000 1.030 128 S CA 1.397 59.572 58.200 -0.041 0.000 0.999 128 S CB -0.465 62.723 63.200 -0.021 0.000 0.844 128 S HN 0.662 nan 8.310 nan 0.000 0.459 129 A N 1.171 123.986 122.820 -0.009 0.000 1.873 129 A HA -0.043 4.278 4.320 0.003 0.000 0.215 129 A C 2.108 179.685 177.584 -0.012 0.000 1.186 129 A CA 1.315 53.361 52.037 0.017 0.000 0.616 129 A CB -0.647 18.482 19.000 0.215 0.000 0.823 129 A HN 0.433 nan 8.150 nan 0.000 0.442 130 I N 0.620 121.036 120.570 -0.256 0.000 2.315 130 I HA -0.194 3.977 4.170 0.003 0.000 0.248 130 I C 1.889 177.938 176.117 -0.112 0.000 1.117 130 I CA 1.335 62.397 61.300 -0.397 0.000 1.404 130 I CB -0.543 36.836 38.000 -1.037 0.000 1.071 130 I HN 0.281 nan 8.210 nan 0.000 0.419 131 N N 0.864 119.495 118.700 -0.115 0.000 2.104 131 N HA -0.188 4.554 4.740 0.003 0.000 0.190 131 N C 1.871 177.347 175.510 -0.056 0.000 1.024 131 N CA 1.664 54.669 53.050 -0.076 0.000 0.853 131 N CB -0.228 38.205 38.487 -0.091 0.000 1.008 131 N HN 0.517 nan 8.380 nan 0.000 0.424 132 A N 0.551 123.326 122.820 -0.075 0.000 1.858 132 A HA -0.133 4.189 4.320 0.003 0.000 0.216 132 A C 2.074 179.674 177.584 0.026 0.000 1.190 132 A CA 1.140 53.117 52.037 -0.100 0.000 0.617 132 A CB -1.257 17.634 19.000 -0.183 0.000 0.827 132 A HN 0.418 nan 8.150 nan 0.000 0.443 133 W N 0.362 121.722 121.300 0.101 0.000 2.342 133 W HA -0.178 4.483 4.660 0.002 0.000 0.297 133 W C 2.248 178.858 176.519 0.152 0.000 1.213 133 W CA 1.340 58.793 57.345 0.180 0.000 1.251 133 W CB -0.446 29.114 29.460 0.167 0.000 1.136 133 W HN 0.460 nan 8.180 nan 0.000 0.526 134 N N -0.137 118.732 118.700 0.282 0.000 2.166 134 N HA -0.151 4.590 4.740 0.003 0.000 0.186 134 N C 1.682 177.244 175.510 0.086 0.000 1.019 134 N CA 1.045 54.196 53.050 0.170 0.000 0.856 134 N CB -0.275 38.260 38.487 0.079 0.000 0.993 134 N HN 0.188 nan 8.380 nan 0.000 0.426 135 R N -0.029 120.469 120.500 -0.003 0.000 2.092 135 R HA -0.028 4.314 4.340 0.003 0.000 0.231 135 R C 1.633 177.788 176.300 -0.243 0.000 1.119 135 R CA 1.022 57.029 56.100 -0.155 0.000 0.970 135 R CB -0.227 29.916 30.300 -0.261 0.000 0.864 135 R HN 0.188 nan 8.270 nan 0.000 0.440 136 F N -0.043 119.778 119.950 -0.215 0.000 2.146 136 F HA -0.048 4.480 4.527 0.003 0.000 0.298 136 F C 2.542 178.257 175.800 -0.143 0.000 1.096 136 F CA 1.595 59.367 58.000 -0.380 0.000 1.275 136 F CB -0.868 37.707 39.000 -0.709 0.000 1.008 136 F HN 0.119 nan 8.300 nan 0.000 0.480 137 G N -0.273 108.656 108.800 0.214 0.000 2.433 137 G HA2 -0.199 3.763 3.960 0.003 0.000 0.216 137 G HA3 -0.199 3.763 3.960 0.003 0.000 0.216 137 G C 1.785 176.747 174.900 0.103 0.000 1.186 137 G CA 1.315 46.521 45.100 0.176 0.000 0.779 137 G HN 0.244 nan 8.290 nan 0.000 0.543 138 V N 1.549 121.506 119.914 0.071 0.000 2.323 138 V HA 0.117 4.239 4.120 0.003 0.000 0.244 138 V C 2.378 178.475 176.094 0.005 0.000 1.041 138 V CA 0.902 63.225 62.300 0.039 0.000 1.025 138 V CB -1.125 30.711 31.823 0.023 0.000 0.656 138 V HN 0.465 nan 8.190 nan 0.000 0.451 144 P HA 0.012 nan 4.420 nan 0.000 0.275 144 P C -0.091 177.251 177.300 0.068 0.000 1.266 144 P CA -0.031 63.132 63.100 0.105 0.000 0.793 144 P CB 0.581 32.293 31.700 0.019 0.000 1.074 145 E N 0.000 120.216 120.200 0.026 0.000 2.725 145 E HA 0.000 4.352 4.350 0.003 0.000 0.291 145 E CA 0.000 56.410 56.400 0.017 0.000 0.976 145 E CB 0.000 29.700 29.700 -0.001 0.000 0.812 145 E HN 0.000 nan 8.360 nan 0.000 0.440