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 3huz_1_Q DATA FIRST_RESID 1 DATA SEQUENCE MLMPRRMKYR KQQRGRLKGA TKGGDYVAFG DYGLVALEPA WITAQQIEAA DATA SEQUENCE RVAMVRHFRR GGKIFIRIFP DKPYTKKPLE VRMGKGKGNV EGYVAVVKPG DATA SEQUENCE RVMFEVAGVT EEQAMEALRI AGHKLPIKTK IVRRDAYDEA Q VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.334 176.300 0.057 0.000 1.140 1 M CA 0.000 55.331 55.300 0.051 0.000 0.988 1 M CB 0.000 32.626 32.600 0.044 0.000 1.302 2 L N 2.774 124.025 121.223 0.045 0.000 3.305 2 L HA 0.430 4.770 4.340 0.000 0.000 0.215 2 L C -1.420 175.344 176.870 -0.178 0.000 1.032 2 L CA 0.227 55.084 54.840 0.028 0.000 1.264 2 L CB 0.668 42.722 42.059 -0.009 0.000 1.536 2 L HN 0.444 nan 8.230 nan 0.000 0.685 3 M N 0.471 120.047 119.600 -0.040 0.000 2.773 3 M HA 0.824 5.304 4.480 0.000 0.000 0.270 3 M C -2.700 173.608 176.300 0.012 0.000 1.238 3 M CA -1.719 53.430 55.300 -0.253 0.000 0.832 3 M CB 1.406 33.821 32.600 -0.308 0.000 1.672 3 M HN 0.003 nan 8.290 nan 0.000 0.480 4 P HA 0.190 nan 4.420 nan 0.000 0.265 4 P C -0.649 176.603 177.300 -0.080 0.000 1.193 4 P CA -0.081 62.999 63.100 -0.035 0.000 0.765 4 P CB 0.403 32.010 31.700 -0.156 0.000 0.823 5 R N 2.172 122.658 120.500 -0.023 0.000 2.297 5 R HA 0.223 4.563 4.340 0.000 0.000 0.197 5 R C 0.526 176.814 176.300 -0.019 0.000 0.943 5 R CA 0.233 56.323 56.100 -0.016 0.000 1.038 5 R CB 0.080 30.375 30.300 -0.009 0.000 0.957 5 R HN 0.348 nan 8.270 nan 0.000 0.484 6 R N 0.149 120.632 120.500 -0.029 0.000 2.663 6 R HA 0.455 4.795 4.340 0.000 0.000 0.267 6 R C -1.151 175.135 176.300 -0.023 0.000 1.038 6 R CA -0.606 55.481 56.100 -0.022 0.000 0.886 6 R CB 1.755 32.039 30.300 -0.026 0.000 1.249 6 R HN -0.018 nan 8.270 nan 0.000 0.463 7 M N 0.882 120.473 119.600 -0.016 0.000 2.465 7 M HA 0.321 4.801 4.480 0.000 0.000 0.284 7 M C 0.487 176.749 176.300 -0.063 0.000 1.212 7 M CA -0.671 54.627 55.300 -0.004 0.000 0.910 7 M CB 3.096 35.727 32.600 0.053 0.000 1.725 7 M HN 0.435 nan 8.290 nan 0.000 0.477 8 K N 0.471 120.805 120.400 -0.111 0.000 2.365 8 K HA 0.012 4.332 4.320 0.000 0.000 0.199 8 K C -0.906 175.245 176.600 -0.748 0.000 1.045 8 K CA 1.240 57.267 56.287 -0.434 0.000 0.962 8 K CB 0.298 32.498 32.500 -0.499 0.000 0.759 8 K HN 0.386 nan 8.250 nan 0.000 0.469 9 Y N -1.536 118.776 120.300 0.019 0.000 2.562 9 Y HA 0.255 4.805 4.550 0.000 0.000 0.345 9 Y C 0.770 176.695 175.900 0.041 0.000 1.045 9 Y CA -1.257 56.858 58.100 0.024 0.000 1.028 9 Y CB 1.291 39.762 38.460 0.019 0.000 1.297 9 Y HN -0.324 nan 8.280 nan 0.000 0.463 10 R N 1.143 121.760 120.500 0.195 0.000 2.066 10 R HA 0.197 4.537 4.340 0.000 0.000 0.224 10 R C -0.540 175.836 176.300 0.127 0.000 1.122 10 R CA 0.953 57.138 56.100 0.141 0.000 0.974 10 R CB 0.207 30.561 30.300 0.090 0.000 0.871 10 R HN 0.616 nan 8.270 nan 0.000 0.435 11 K N 1.230 121.688 120.400 0.097 0.000 2.206 11 K HA 0.161 4.481 4.320 0.000 0.000 0.264 11 K C -1.010 175.600 176.600 0.018 0.000 0.967 11 K CA -0.484 55.824 56.287 0.035 0.000 0.844 11 K CB 2.041 34.543 32.500 0.003 0.000 1.099 11 K HN 0.108 nan 8.250 nan 0.000 0.441 12 Q N 2.405 122.201 119.800 -0.007 0.000 2.345 12 Q HA 0.176 4.516 4.340 0.000 0.000 0.268 12 Q C -0.421 175.551 176.000 -0.047 0.000 1.054 12 Q CA -0.704 55.075 55.803 -0.041 0.000 0.835 12 Q CB 1.541 30.265 28.738 -0.024 0.000 1.339 12 Q HN 0.477 nan 8.270 nan 0.000 0.447 13 Q N 1.214 120.982 119.800 -0.053 0.000 3.159 13 Q HA -0.074 4.266 4.340 0.000 0.000 0.197 13 Q C 0.579 176.595 176.000 0.028 0.000 1.171 13 Q CA 0.588 56.381 55.803 -0.017 0.000 1.232 13 Q CB 0.495 29.221 28.738 -0.021 0.000 1.363 13 Q HN 0.614 nan 8.270 nan 0.000 0.699 14 R N -1.082 119.471 120.500 0.088 0.000 1.986 14 R HA 0.198 4.538 4.340 0.000 0.000 0.208 14 R C 0.139 176.589 176.300 0.251 0.000 1.376 14 R CA 0.962 57.193 56.100 0.218 0.000 1.075 14 R CB -0.079 30.362 30.300 0.235 0.000 0.925 14 R HN 0.855 nan 8.270 nan 0.000 0.475 15 G N 0.736 109.645 108.800 0.182 0.000 2.758 15 G HA2 -0.261 3.699 3.960 0.000 0.000 0.686 15 G HA3 -0.261 3.699 3.960 0.000 0.000 0.686 15 G C -0.995 174.018 174.900 0.190 0.000 1.389 15 G CA 0.019 45.213 45.100 0.157 0.000 0.845 15 G HN 0.460 nan 8.290 nan 0.000 0.572 16 R N -0.988 119.587 120.500 0.125 0.000 2.843 16 R HA 0.895 5.235 4.340 0.000 0.000 0.232 16 R C 0.353 176.720 176.300 0.111 0.000 1.305 16 R CA -0.957 55.199 56.100 0.093 0.000 1.096 16 R CB 0.660 30.988 30.300 0.046 0.000 1.455 16 R HN 0.590 nan 8.270 nan 0.000 0.520 17 L N 0.361 121.626 121.223 0.070 0.000 2.256 17 L HA 0.677 5.017 4.340 0.000 0.000 0.261 17 L C -0.695 176.199 176.870 0.041 0.000 1.022 17 L CA -1.280 53.604 54.840 0.074 0.000 0.828 17 L CB 1.852 43.950 42.059 0.065 0.000 1.374 17 L HN 0.519 nan 8.230 nan 0.000 0.436 18 K N -0.213 120.211 120.400 0.039 0.000 2.568 18 K HA 0.417 4.737 4.320 0.000 0.000 0.273 18 K C -0.480 176.135 176.600 0.026 0.000 0.951 18 K CA -0.542 55.761 56.287 0.027 0.000 0.854 18 K CB 1.738 34.253 32.500 0.026 0.000 1.424 18 K HN 0.719 nan 8.250 nan 0.000 0.427 19 G N 0.414 109.226 108.800 0.020 0.000 2.647 19 G HA2 0.367 4.327 3.960 0.000 0.000 0.271 19 G HA3 0.367 4.327 3.960 0.000 0.000 0.271 19 G C -0.399 174.513 174.900 0.021 0.000 1.300 19 G CA 0.461 45.573 45.100 0.020 0.000 0.997 19 G HN 1.135 nan 8.290 nan 0.000 0.533 20 A N -1.302 121.530 122.820 0.020 0.000 1.799 20 A HA 0.008 4.328 4.320 0.000 0.000 0.229 20 A C 0.523 178.115 177.584 0.013 0.000 1.331 20 A CA 0.586 52.633 52.037 0.017 0.000 0.677 20 A CB -2.129 16.881 19.000 0.017 0.000 1.174 20 A HN 1.536 nan 8.150 nan 0.000 0.240 21 T N 4.072 118.631 114.554 0.007 0.000 2.888 21 T HA 0.200 4.550 4.350 0.000 0.000 0.301 21 T C 1.697 176.389 174.700 -0.013 0.000 1.001 21 T CA 0.376 62.474 62.100 -0.003 0.000 1.147 21 T CB 1.106 69.964 68.868 -0.018 0.000 0.931 21 T HN 0.623 nan 8.240 nan 0.000 0.541 22 K N 1.841 122.234 120.400 -0.012 0.000 2.001 22 K HA -0.065 4.255 4.320 0.000 0.000 0.214 22 K C 1.241 177.818 176.600 -0.038 0.000 1.050 22 K CA 1.313 57.591 56.287 -0.015 0.000 0.934 22 K CB -0.133 32.361 32.500 -0.011 0.000 0.718 22 K HN 0.762 nan 8.250 nan 0.000 0.443 23 G N -2.017 106.744 108.800 -0.064 0.000 2.563 23 G HA2 0.479 4.439 3.960 0.000 0.000 0.302 23 G HA3 0.479 4.439 3.960 0.000 0.000 0.302 23 G C -0.361 174.435 174.900 -0.174 0.000 1.301 23 G CA -0.085 44.940 45.100 -0.126 0.000 0.965 23 G HN 0.291 nan 8.290 nan 0.000 0.480 24 G N 0.636 109.246 108.800 -0.316 0.000 2.455 24 G HA2 -0.090 3.870 3.960 0.000 0.000 0.169 24 G HA3 -0.090 3.870 3.960 0.000 0.000 0.169 24 G C 0.035 174.778 174.900 -0.262 0.000 1.074 24 G CA 0.445 45.349 45.100 -0.327 0.000 0.796 24 G HN 0.765 nan 8.290 nan 0.000 0.489 25 D N -1.116 119.098 120.400 -0.310 0.000 2.423 25 D HA 0.254 4.894 4.640 0.000 0.000 0.212 25 D C 0.899 177.105 176.300 -0.157 0.000 1.060 25 D CA 0.799 54.729 54.000 -0.117 0.000 0.872 25 D CB 0.132 40.931 40.800 -0.002 0.000 1.012 25 D HN 0.734 nan 8.370 nan 0.000 0.503 26 Y N -0.829 119.222 120.300 -0.416 0.000 2.528 26 Y HA 0.619 5.169 4.550 0.000 0.000 0.335 26 Y C 0.949 176.273 175.900 -0.960 0.000 1.093 26 Y CA -1.589 55.787 58.100 -1.207 0.000 1.134 26 Y CB 0.736 38.658 38.460 -0.896 0.000 1.253 26 Y HN -0.310 nan 8.280 nan 0.000 0.478 27 V N 1.858 121.179 119.914 -0.987 0.000 2.232 27 V HA -0.006 4.114 4.120 0.000 0.000 0.239 27 V C 1.344 177.424 176.094 -0.024 0.000 1.040 27 V CA 1.635 63.815 62.300 -0.200 0.000 0.996 27 V CB -1.357 30.529 31.823 0.105 0.000 0.638 27 V HN 1.247 nan 8.190 nan 0.000 0.453 28 A N -1.198 121.607 122.820 -0.026 0.000 2.046 28 A HA -0.246 4.074 4.320 0.000 0.000 0.265 28 A C 0.413 177.776 177.584 -0.369 0.000 1.343 28 A CA 1.814 53.754 52.037 -0.162 0.000 0.749 28 A CB -1.505 17.362 19.000 -0.221 0.000 1.171 28 A HN 0.736 nan 8.150 nan 0.000 0.316 29 F N -2.074 117.776 119.950 -0.166 0.000 1.682 29 F HA 0.237 4.764 4.527 0.000 0.000 0.284 29 F C 1.438 177.096 175.800 -0.236 0.000 1.227 29 F CA 0.055 57.794 58.000 -0.436 0.000 1.277 29 F CB -0.441 38.054 39.000 -0.841 0.000 1.966 29 F HN 0.873 nan 8.300 nan 0.000 0.149 30 G N -0.092 108.837 108.800 0.215 0.000 3.016 30 G HA2 0.363 4.323 3.960 0.000 0.000 0.270 30 G HA3 0.363 4.323 3.960 0.000 0.000 0.270 30 G C -0.403 174.611 174.900 0.190 0.000 1.352 30 G CA 0.155 45.476 45.100 0.368 0.000 1.060 30 G HN 0.017 nan 8.290 nan 0.000 0.538 31 D N -1.039 119.453 120.400 0.154 0.000 2.110 31 D HA 0.037 4.677 4.640 0.000 0.000 0.202 31 D C -0.093 176.056 176.300 -0.253 0.000 0.975 31 D CA 1.427 55.391 54.000 -0.060 0.000 0.839 31 D CB 0.028 40.815 40.800 -0.022 0.000 0.996 31 D HN 0.292 nan 8.370 nan 0.000 0.464 32 Y N -0.138 120.249 120.300 0.146 0.000 2.509 32 Y HA 0.577 5.127 4.550 0.000 0.000 0.341 32 Y C 0.960 176.970 175.900 0.183 0.000 1.038 32 Y CA -0.886 57.303 58.100 0.148 0.000 1.089 32 Y CB 2.180 40.707 38.460 0.111 0.000 1.241 32 Y HN -0.175 nan 8.280 nan 0.000 0.468 33 G N 0.538 109.536 108.800 0.329 0.000 2.685 33 G HA2 0.607 4.567 3.960 0.000 0.000 0.298 33 G HA3 0.607 4.567 3.960 0.000 0.000 0.298 33 G C -2.214 172.832 174.900 0.245 0.000 1.277 33 G CA -0.818 44.445 45.100 0.271 0.000 0.986 33 G HN 0.464 nan 8.290 nan 0.000 0.487 34 L N 1.214 122.573 121.223 0.227 0.000 2.442 34 L HA 0.578 4.918 4.340 0.000 0.000 0.261 34 L C -0.326 176.645 176.870 0.169 0.000 1.000 34 L CA -0.670 54.292 54.840 0.203 0.000 0.882 34 L CB 1.225 43.445 42.059 0.269 0.000 1.207 34 L HN 0.389 nan 8.230 nan 0.000 0.443 35 V N 4.194 124.188 119.914 0.133 0.000 2.863 35 V HA 0.865 4.985 4.120 0.000 0.000 0.307 35 V C 0.539 176.685 176.094 0.087 0.000 1.061 35 V CA 0.004 62.367 62.300 0.104 0.000 1.024 35 V CB 1.811 33.695 31.823 0.103 0.000 1.049 35 V HN 0.900 nan 8.190 nan 0.000 0.471 36 A N 4.545 127.407 122.820 0.070 0.000 2.279 36 A HA 0.641 4.961 4.320 0.000 0.000 0.303 36 A C 0.228 177.843 177.584 0.051 0.000 1.108 36 A CA -0.416 51.657 52.037 0.060 0.000 0.830 36 A CB 1.029 20.060 19.000 0.052 0.000 1.106 36 A HN 0.826 nan 8.150 nan 0.000 0.493 37 L N -0.626 120.623 121.223 0.044 0.000 2.641 37 L HA 0.236 4.576 4.340 0.000 0.000 0.207 37 L C 0.528 177.415 176.870 0.029 0.000 1.049 37 L CA 0.963 55.825 54.840 0.036 0.000 0.866 37 L CB -0.534 41.545 42.059 0.034 0.000 1.264 37 L HN 0.946 nan 8.230 nan 0.000 0.483 38 E N 1.360 121.576 120.200 0.027 0.000 2.266 38 E HA 0.443 4.793 4.350 0.000 0.000 0.268 38 E C -2.587 174.026 176.600 0.021 0.000 0.879 38 E CA -2.193 54.218 56.400 0.018 0.000 0.762 38 E CB 1.729 31.435 29.700 0.010 0.000 1.199 38 E HN -0.079 nan 8.360 nan 0.000 0.422 39 P HA 0.249 nan 4.420 nan 0.000 0.271 39 P C -0.630 176.677 177.300 0.011 0.000 1.238 39 P CA 0.069 63.184 63.100 0.024 0.000 0.794 39 P CB 0.833 32.542 31.700 0.015 0.000 0.959 40 A N -0.248 122.600 122.820 0.046 0.000 2.395 40 A HA 0.384 4.704 4.320 0.000 0.000 0.296 40 A C -2.031 175.703 177.584 0.251 0.000 0.983 40 A CA -0.708 51.346 52.037 0.028 0.000 0.581 40 A CB -0.157 18.858 19.000 0.025 0.000 1.426 40 A HN 0.394 nan 8.150 nan 0.000 0.503 41 W N 1.067 122.339 121.300 -0.047 0.000 2.101 41 W HA 0.524 5.184 4.660 0.000 0.000 0.301 41 W C -0.574 175.900 176.519 -0.074 0.000 0.846 41 W CA -1.535 55.770 57.345 -0.066 0.000 1.823 41 W CB 0.147 29.540 29.460 -0.113 0.000 2.007 41 W HN 0.384 nan 8.180 nan 0.000 0.373 42 I N 1.966 122.629 120.570 0.156 0.000 2.872 42 I HA -0.114 4.056 4.170 0.000 0.000 0.287 42 I C 1.332 177.470 176.117 0.035 0.000 1.197 42 I CA 0.561 61.911 61.300 0.083 0.000 1.390 42 I CB -0.473 37.570 38.000 0.073 0.000 1.400 42 I HN 0.057 nan 8.210 nan 0.000 0.544 43 T N 4.747 119.313 114.554 0.022 0.000 2.907 43 T HA 0.568 4.918 4.350 0.000 0.000 0.284 43 T C 1.420 176.116 174.700 -0.006 0.000 1.004 43 T CA -0.231 61.861 62.100 -0.013 0.000 1.063 43 T CB 1.224 70.074 68.868 -0.030 0.000 0.992 43 T HN 0.670 nan 8.240 nan 0.000 0.483 44 A N 3.505 126.308 122.820 -0.029 0.000 1.940 44 A HA -0.206 4.114 4.320 0.000 0.000 0.221 44 A C 2.284 179.877 177.584 0.014 0.000 1.190 44 A CA 2.108 54.130 52.037 -0.026 0.000 0.647 44 A CB -0.860 18.117 19.000 -0.038 0.000 0.821 44 A HN 0.888 nan 8.150 nan 0.000 0.457 45 Q N -0.115 119.695 119.800 0.016 0.000 2.112 45 Q HA -0.265 4.075 4.340 0.000 0.000 0.206 45 Q C 2.084 178.102 176.000 0.030 0.000 0.987 45 Q CA 2.172 57.989 55.803 0.022 0.000 0.858 45 Q CB -0.712 28.035 28.738 0.016 0.000 0.905 45 Q HN 0.905 nan 8.270 nan 0.000 0.420 46 Q N 0.163 119.986 119.800 0.039 0.000 1.922 46 Q HA -0.027 4.313 4.340 0.000 0.000 0.201 46 Q C 2.396 178.450 176.000 0.091 0.000 0.979 46 Q CA 0.894 56.730 55.803 0.055 0.000 0.841 46 Q CB -0.235 28.543 28.738 0.065 0.000 0.903 46 Q HN 0.251 nan 8.270 nan 0.000 0.431 47 I N 1.109 121.766 120.570 0.145 0.000 2.421 47 I HA -0.363 3.807 4.170 0.000 0.000 0.218 47 I C 2.231 178.471 176.117 0.204 0.000 0.949 47 I CA 1.710 63.170 61.300 0.267 0.000 1.269 47 I CB -0.498 37.604 38.000 0.170 0.000 0.974 47 I HN 0.304 nan 8.210 nan 0.000 0.373 48 E N 0.506 120.781 120.200 0.124 0.000 2.492 48 E HA -0.177 4.173 4.350 0.000 0.000 0.204 48 E C 1.145 177.779 176.600 0.058 0.000 1.073 48 E CA 1.123 57.579 56.400 0.094 0.000 0.887 48 E CB -0.000 29.737 29.700 0.062 0.000 0.813 48 E HN 0.513 nan 8.360 nan 0.000 0.562 49 A N -0.719 122.131 122.820 0.049 0.000 1.988 49 A HA 0.480 4.800 4.320 0.000 0.000 0.198 49 A C 2.101 179.667 177.584 -0.030 0.000 1.507 49 A CA 0.458 52.500 52.037 0.009 0.000 0.901 49 A CB -0.431 18.575 19.000 0.011 0.000 1.007 49 A HN 0.266 nan 8.150 nan 0.000 0.502 50 A N 0.451 123.250 122.820 -0.036 0.000 2.172 50 A HA -0.069 4.251 4.320 0.000 0.000 0.216 50 A C 2.096 179.498 177.584 -0.303 0.000 1.154 50 A CA 1.539 53.489 52.037 -0.145 0.000 0.701 50 A CB -0.483 18.436 19.000 -0.135 0.000 0.789 50 A HN 0.566 nan 8.150 nan 0.000 0.465 51 R N -0.511 119.879 120.500 -0.182 0.000 2.112 51 R HA 0.018 4.358 4.340 0.000 0.000 0.216 51 R C 1.397 177.624 176.300 -0.122 0.000 1.080 51 R CA 1.376 57.385 56.100 -0.152 0.000 0.996 51 R CB -0.351 30.035 30.300 0.143 0.000 0.902 51 R HN 0.199 nan 8.270 nan 0.000 0.449 52 V N 1.905 121.770 119.914 -0.082 0.000 2.490 52 V HA -0.166 3.954 4.120 0.000 0.000 0.250 52 V C 2.638 178.652 176.094 -0.133 0.000 1.061 52 V CA 1.698 63.947 62.300 -0.084 0.000 1.064 52 V CB -0.755 31.038 31.823 -0.050 0.000 0.670 52 V HN 0.531 nan 8.190 nan 0.000 0.461 53 A N -0.539 122.194 122.820 -0.144 0.000 1.997 53 A HA -0.317 4.003 4.320 0.000 0.000 0.221 53 A C 2.149 179.607 177.584 -0.209 0.000 1.172 53 A CA 2.562 54.509 52.037 -0.150 0.000 0.645 53 A CB -0.481 18.434 19.000 -0.143 0.000 0.813 53 A HN 0.469 nan 8.150 nan 0.000 0.454 54 M N -0.583 118.833 119.600 -0.308 0.000 2.074 54 M HA -0.096 4.384 4.480 0.000 0.000 0.258 54 M C 2.213 178.033 176.300 -0.800 0.000 1.083 54 M CA 1.922 56.850 55.300 -0.620 0.000 1.128 54 M CB -0.694 31.577 32.600 -0.548 0.000 1.301 54 M HN 0.464 nan 8.290 nan 0.000 0.417 55 V N -1.091 118.536 119.914 -0.478 0.000 2.794 55 V HA -0.225 3.895 4.120 0.000 0.000 0.260 55 V C 1.953 177.934 176.094 -0.188 0.000 1.103 55 V CA 1.482 63.610 62.300 -0.287 0.000 1.125 55 V CB -0.970 30.786 31.823 -0.112 0.000 0.702 55 V HN 0.377 nan 8.190 nan 0.000 0.494 56 R N -0.788 119.606 120.500 -0.177 0.000 2.189 56 R HA 0.180 4.520 4.340 0.000 0.000 0.203 56 R C 1.987 178.254 176.300 -0.055 0.000 1.012 56 R CA 1.311 57.356 56.100 -0.092 0.000 1.015 56 R CB -0.872 29.379 30.300 -0.082 0.000 0.938 56 R HN 0.847 nan 8.270 nan 0.000 0.472 57 H N 0.486 119.403 119.070 -0.256 0.000 2.435 57 H HA -0.039 4.517 4.556 0.000 0.000 0.309 57 H C -0.126 175.140 175.328 -0.102 0.000 1.041 57 H CA 0.957 56.889 56.048 -0.193 0.000 1.277 57 H CB -0.054 29.546 29.762 -0.269 0.000 1.455 57 H HN 0.032 nan 8.280 nan 0.000 0.581 58 F N 2.597 122.582 119.950 0.058 0.000 2.566 58 F HA 0.268 4.795 4.527 0.000 0.000 0.349 58 F C -0.213 175.582 175.800 -0.009 0.000 1.245 58 F CA -1.028 56.945 58.000 -0.045 0.000 1.169 58 F CB -0.554 38.343 39.000 -0.172 0.000 1.470 58 F HN 0.126 nan 8.300 nan 0.000 0.634 59 R N 2.728 123.324 120.500 0.161 0.000 2.401 59 R HA 0.467 4.807 4.340 0.000 0.000 0.299 59 R C 0.030 176.409 176.300 0.131 0.000 1.064 59 R CA -0.670 55.496 56.100 0.109 0.000 1.000 59 R CB 0.276 30.610 30.300 0.056 0.000 0.973 59 R HN 0.821 nan 8.270 nan 0.000 0.438 60 R N 0.510 121.086 120.500 0.127 0.000 3.515 60 R HA -0.127 4.213 4.340 0.000 0.000 0.292 60 R C 0.128 176.483 176.300 0.091 0.000 1.148 60 R CA 0.548 56.700 56.100 0.088 0.000 0.786 60 R CB -1.955 28.378 30.300 0.054 0.000 1.327 60 R HN 0.991 nan 8.270 nan 0.000 0.454 61 G N -0.436 108.474 108.800 0.182 0.000 2.568 61 G HA2 0.619 4.579 3.960 0.000 0.000 0.293 61 G HA3 0.619 4.579 3.960 0.000 0.000 0.293 61 G C 0.215 175.035 174.900 -0.133 0.000 1.347 61 G CA -0.030 45.062 45.100 -0.015 0.000 1.039 61 G HN 0.191 nan 8.290 nan 0.000 0.523 62 G N -0.550 108.039 108.800 -0.352 0.000 2.355 62 G HA2 0.411 4.371 3.960 0.000 0.000 0.276 62 G HA3 0.411 4.371 3.960 0.000 0.000 0.276 62 G C 0.313 175.096 174.900 -0.194 0.000 1.198 62 G CA -0.359 44.604 45.100 -0.228 0.000 0.876 62 G HN 0.731 nan 8.290 nan 0.000 0.478 63 K N 1.963 122.271 120.400 -0.154 0.000 2.508 63 K HA -0.178 4.142 4.320 0.000 0.000 0.262 63 K C -0.170 176.224 176.600 -0.344 0.000 1.016 63 K CA 0.702 56.837 56.287 -0.253 0.000 1.122 63 K CB -0.071 32.211 32.500 -0.365 0.000 0.778 63 K HN 0.383 nan 8.250 nan 0.000 0.469 64 I N 4.888 125.293 120.570 -0.275 0.000 2.412 64 I HA 0.317 4.487 4.170 0.000 0.000 0.296 64 I C -0.325 175.606 176.117 -0.310 0.000 0.987 64 I CA -0.952 60.267 61.300 -0.136 0.000 1.180 64 I CB 0.900 38.959 38.000 0.099 0.000 1.340 64 I HN 0.331 nan 8.210 nan 0.000 0.455 65 F N 5.328 125.337 119.950 0.098 0.000 2.470 65 F HA 0.604 5.131 4.527 0.000 0.000 0.329 65 F C 0.231 176.039 175.800 0.013 0.000 1.072 65 F CA -0.792 57.200 58.000 -0.014 0.000 0.989 65 F CB 1.455 40.399 39.000 -0.093 0.000 1.193 65 F HN 0.187 nan 8.300 nan 0.000 0.481 66 I N 2.362 123.000 120.570 0.113 0.000 2.623 66 I HA 0.364 4.534 4.170 0.000 0.000 0.275 66 I C 0.046 176.100 176.117 -0.105 0.000 1.108 66 I CA -0.462 60.791 61.300 -0.079 0.000 1.120 66 I CB 1.016 38.998 38.000 -0.030 0.000 1.249 66 I HN 0.529 nan 8.210 nan 0.000 0.500 67 R N 5.722 126.144 120.500 -0.129 0.000 3.298 67 R HA 0.339 4.679 4.340 0.000 0.000 0.249 67 R C -0.290 175.948 176.300 -0.103 0.000 1.563 67 R CA 0.261 56.310 56.100 -0.084 0.000 1.378 67 R CB -0.438 29.837 30.300 -0.041 0.000 1.250 67 R HN 0.658 nan 8.270 nan 0.000 0.580 68 I N -3.960 116.542 120.570 -0.114 0.000 2.710 68 I HA 0.421 4.591 4.170 0.000 0.000 0.290 68 I C -1.486 174.650 176.117 0.033 0.000 1.318 68 I CA -1.207 60.054 61.300 -0.066 0.000 1.045 68 I CB 1.729 39.650 38.000 -0.132 0.000 1.307 68 I HN -0.204 nan 8.210 nan 0.000 0.424 69 F N 7.212 127.106 119.950 -0.093 0.000 2.539 69 F HA 0.668 5.195 4.527 0.000 0.000 0.328 69 F C -2.601 173.160 175.800 -0.065 0.000 1.148 69 F CA -2.252 55.702 58.000 -0.077 0.000 0.940 69 F CB 2.476 41.432 39.000 -0.074 0.000 1.194 69 F HN 0.255 nan 8.300 nan 0.000 0.438 70 P HA 0.093 nan 4.420 nan 0.000 0.258 70 P C -0.460 176.571 177.300 -0.447 0.000 1.214 70 P CA 0.485 63.328 63.100 -0.429 0.000 0.872 70 P CB 0.277 31.747 31.700 -0.383 0.000 0.890 71 D N 1.913 122.213 120.400 -0.166 0.000 2.513 71 D HA 0.043 4.683 4.640 0.000 0.000 0.222 71 D C 0.056 176.340 176.300 -0.028 0.000 1.210 71 D CA -0.133 53.824 54.000 -0.072 0.000 0.825 71 D CB 0.385 41.230 40.800 0.076 0.000 1.037 71 D HN 0.217 nan 8.370 nan 0.000 0.506 72 K N 1.609 121.988 120.400 -0.034 0.000 2.265 72 K HA 0.396 4.716 4.320 0.000 0.000 0.267 72 K C -2.871 173.783 176.600 0.090 0.000 0.994 72 K CA -1.993 54.263 56.287 -0.052 0.000 0.860 72 K CB 1.802 34.129 32.500 -0.289 0.000 1.099 72 K HN -0.242 nan 8.250 nan 0.000 0.448 73 P HA -0.029 nan 4.420 nan 0.000 0.270 73 P C -1.563 175.688 177.300 -0.082 0.000 1.242 73 P CA -0.067 63.056 63.100 0.038 0.000 0.768 73 P CB 0.109 31.857 31.700 0.079 0.000 0.820 74 Y N 4.000 124.142 120.300 -0.264 0.000 2.326 74 Y HA 0.379 4.929 4.550 0.000 0.000 0.337 74 Y C -0.087 175.735 175.900 -0.130 0.000 1.023 74 Y CA -0.067 57.934 58.100 -0.164 0.000 1.143 74 Y CB 0.644 39.045 38.460 -0.098 0.000 1.183 74 Y HN 0.226 nan 8.280 nan 0.000 0.485 75 T N 7.109 121.265 114.554 -0.664 0.000 2.855 75 T HA 0.458 4.808 4.350 0.000 0.000 0.281 75 T C -1.123 173.236 174.700 -0.568 0.000 1.007 75 T CA -0.963 60.845 62.100 -0.486 0.000 1.009 75 T CB 1.161 69.871 68.868 -0.264 0.000 0.983 75 T HN 0.551 nan 8.240 nan 0.000 0.455 76 K N 2.257 122.460 120.400 -0.328 0.000 2.581 76 K HA 0.322 4.642 4.320 0.000 0.000 0.249 76 K C -0.542 175.989 176.600 -0.114 0.000 0.966 76 K CA -0.707 55.452 56.287 -0.213 0.000 0.811 76 K CB 1.554 33.962 32.500 -0.154 0.000 1.223 76 K HN 0.445 nan 8.250 nan 0.000 0.438 77 K N 2.822 123.172 120.400 -0.083 0.000 2.285 77 K HA 0.101 4.421 4.320 0.000 0.000 0.255 77 K C -2.231 174.346 176.600 -0.038 0.000 1.000 77 K CA -1.118 55.137 56.287 -0.053 0.000 0.887 77 K CB 0.104 32.581 32.500 -0.039 0.000 0.997 77 K HN 0.393 nan 8.250 nan 0.000 0.510 78 P HA 0.039 nan 4.420 nan 0.000 0.273 78 P C -0.636 176.655 177.300 -0.014 0.000 1.250 78 P CA -0.285 62.803 63.100 -0.019 0.000 0.793 78 P CB 0.466 32.157 31.700 -0.016 0.000 1.011 79 L N 1.631 122.849 121.223 -0.008 0.000 2.371 79 L HA 0.089 4.429 4.340 0.000 0.000 0.272 79 L C 0.728 177.596 176.870 -0.004 0.000 1.124 79 L CA 0.198 55.035 54.840 -0.004 0.000 0.816 79 L CB -0.089 41.970 42.059 -0.000 0.000 1.129 79 L HN 0.633 nan 8.230 nan 0.000 0.448 80 E N 0.268 120.466 120.200 -0.003 0.000 3.801 80 E HA -0.215 4.135 4.350 0.000 0.000 0.319 80 E C -0.325 176.273 176.600 -0.005 0.000 0.784 80 E CA 0.371 56.769 56.400 -0.003 0.000 1.183 80 E CB -1.447 28.252 29.700 -0.002 0.000 1.601 80 E HN 0.371 nan 8.360 nan 0.000 0.441 81 V N 1.498 121.408 119.914 -0.006 0.000 2.644 81 V HA 0.416 4.536 4.120 0.000 0.000 0.295 81 V C 0.810 176.899 176.094 -0.007 0.000 1.053 81 V CA -0.078 62.218 62.300 -0.007 0.000 0.987 81 V CB 1.231 33.048 31.823 -0.010 0.000 1.006 81 V HN 0.323 nan 8.190 nan 0.000 0.472 82 R N 5.519 126.015 120.500 -0.007 0.000 2.524 82 R HA 0.548 4.888 4.340 0.000 0.000 0.236 82 R C -0.063 176.233 176.300 -0.008 0.000 1.240 82 R CA -0.977 55.119 56.100 -0.006 0.000 1.111 82 R CB 0.222 30.519 30.300 -0.005 0.000 1.436 82 R HN 0.523 nan 8.270 nan 0.000 0.573 83 M N 0.402 119.998 119.600 -0.007 0.000 2.252 83 M HA 0.143 4.623 4.480 0.000 0.000 0.329 83 M C 0.906 177.201 176.300 -0.007 0.000 1.101 83 M CA 1.489 56.785 55.300 -0.007 0.000 1.117 83 M CB -0.505 32.091 32.600 -0.006 0.000 1.563 83 M HN 1.010 nan 8.290 nan 0.000 0.445 84 G N 2.089 110.884 108.800 -0.009 0.000 2.698 84 G HA2 -0.152 3.808 3.960 0.000 0.000 0.225 84 G HA3 -0.152 3.808 3.960 0.000 0.000 0.225 84 G C -0.557 174.337 174.900 -0.009 0.000 1.345 84 G CA -0.413 44.682 45.100 -0.008 0.000 0.871 84 G HN 0.788 nan 8.290 nan 0.000 0.540 85 K N -1.502 118.893 120.400 -0.008 0.000 3.353 85 K HA 0.123 4.443 4.320 0.000 0.000 0.272 85 K C 1.281 177.875 176.600 -0.010 0.000 1.071 85 K CA 2.101 58.383 56.287 -0.008 0.000 0.789 85 K CB -2.054 30.441 32.500 -0.008 0.000 1.325 85 K HN 2.954 nan 8.250 nan 0.000 0.464 86 G N -0.111 108.683 108.800 -0.010 0.000 2.860 86 G HA2 -0.335 3.625 3.960 0.000 0.000 0.553 86 G HA3 -0.335 3.625 3.960 0.000 0.000 0.553 86 G C -0.208 174.681 174.900 -0.018 0.000 1.439 86 G CA 0.085 45.178 45.100 -0.012 0.000 0.879 86 G HN 0.422 nan 8.290 nan 0.000 0.545 87 K N -0.040 120.348 120.400 -0.021 0.000 2.149 87 K HA 0.480 4.800 4.320 0.000 0.000 0.245 87 K C 1.621 178.196 176.600 -0.042 0.000 1.024 87 K CA 0.359 56.626 56.287 -0.033 0.000 0.899 87 K CB 0.116 32.596 32.500 -0.034 0.000 1.038 87 K HN 0.910 nan 8.250 nan 0.000 0.496 88 G N 0.773 109.536 108.800 -0.062 0.000 2.514 88 G HA2 0.047 4.007 3.960 0.000 0.000 0.245 88 G HA3 0.047 4.007 3.960 0.000 0.000 0.245 88 G C -0.684 174.172 174.900 -0.073 0.000 1.488 88 G CA -0.334 44.723 45.100 -0.072 0.000 1.063 88 G HN 0.660 nan 8.290 nan 0.000 0.557 89 N N -1.734 116.914 118.700 -0.087 0.000 2.335 89 N HA 0.438 5.178 4.740 0.000 0.000 0.304 89 N C -0.621 174.814 175.510 -0.125 0.000 1.135 89 N CA -0.640 52.361 53.050 -0.081 0.000 0.817 89 N CB 2.272 40.722 38.487 -0.061 0.000 1.294 89 N HN 0.199 nan 8.380 nan 0.000 0.497 90 V N 2.072 121.908 119.914 -0.130 0.000 2.446 90 V HA 0.021 4.141 4.120 0.000 0.000 0.276 90 V C 1.026 177.002 176.094 -0.198 0.000 1.030 90 V CA 0.350 62.525 62.300 -0.209 0.000 1.033 90 V CB 0.380 32.053 31.823 -0.249 0.000 0.993 90 V HN 0.649 nan 8.190 nan 0.000 0.477 91 E N 3.212 123.301 120.200 -0.184 0.000 2.340 91 E HA 0.256 4.606 4.350 0.000 0.000 0.194 91 E C 0.887 177.422 176.600 -0.108 0.000 0.996 91 E CA 0.835 57.175 56.400 -0.100 0.000 0.869 91 E CB 1.089 30.769 29.700 -0.034 0.000 0.835 91 E HN 0.880 nan 8.360 nan 0.000 0.493 92 G N -0.661 108.015 108.800 -0.207 0.000 2.428 92 G HA2 0.422 4.382 3.960 0.000 0.000 0.304 92 G HA3 0.422 4.382 3.960 0.000 0.000 0.304 92 G C -1.886 172.733 174.900 -0.469 0.000 1.303 92 G CA -0.885 44.059 45.100 -0.261 0.000 0.825 92 G HN -0.008 nan 8.290 nan 0.000 0.484 93 Y N -0.708 119.589 120.300 -0.005 0.000 2.462 93 Y HA 0.653 5.203 4.550 0.000 0.000 0.346 93 Y C 0.438 176.262 175.900 -0.126 0.000 0.976 93 Y CA -0.886 57.171 58.100 -0.071 0.000 1.044 93 Y CB 2.536 40.922 38.460 -0.123 0.000 1.230 93 Y HN 0.625 nan 8.280 nan 0.000 0.455 94 V N -0.558 119.338 119.914 -0.030 0.000 3.074 94 V HA 1.037 5.157 4.120 0.000 0.000 0.314 94 V C -0.809 175.176 176.094 -0.182 0.000 1.117 94 V CA -1.206 61.020 62.300 -0.124 0.000 1.014 94 V CB 1.649 33.370 31.823 -0.170 0.000 1.057 94 V HN 0.917 nan 8.190 nan 0.000 0.438 95 A N 1.944 124.684 122.820 -0.134 0.000 2.342 95 A HA 0.848 5.168 4.320 0.000 0.000 0.323 95 A C -0.385 177.171 177.584 -0.047 0.000 1.125 95 A CA -0.703 51.268 52.037 -0.110 0.000 0.785 95 A CB 1.454 20.403 19.000 -0.085 0.000 1.221 95 A HN 1.333 nan 8.150 nan 0.000 0.463 96 V N 1.610 121.501 119.914 -0.039 0.000 2.834 96 V HA 0.514 4.634 4.120 0.000 0.000 0.301 96 V C 0.040 176.187 176.094 0.089 0.000 1.066 96 V CA -0.198 62.160 62.300 0.096 0.000 1.052 96 V CB 1.248 33.125 31.823 0.091 0.000 1.021 96 V HN 0.659 nan 8.190 nan 0.000 0.480 97 V N 3.564 123.552 119.914 0.124 0.000 2.891 97 V HA 0.464 4.584 4.120 0.000 0.000 0.304 97 V C -0.443 175.696 176.094 0.074 0.000 1.171 97 V CA -0.963 61.381 62.300 0.074 0.000 0.943 97 V CB 2.176 34.039 31.823 0.066 0.000 1.037 97 V HN 0.925 nan 8.190 nan 0.000 0.427 98 K N 3.492 123.921 120.400 0.049 0.000 2.350 98 K HA 0.596 4.916 4.320 0.000 0.000 0.241 98 K C -2.846 173.774 176.600 0.032 0.000 0.994 98 K CA -2.180 54.132 56.287 0.041 0.000 0.839 98 K CB 1.996 34.519 32.500 0.037 0.000 1.244 98 K HN 0.303 nan 8.250 nan 0.000 0.443 99 P HA -0.096 nan 4.420 nan 0.000 0.253 99 P C 0.265 177.582 177.300 0.029 0.000 1.170 99 P CA 1.246 64.364 63.100 0.030 0.000 0.806 99 P CB 0.100 31.816 31.700 0.026 0.000 0.775 100 G N 2.889 111.709 108.800 0.032 0.000 2.909 100 G HA2 -0.185 3.775 3.960 0.000 0.000 0.198 100 G HA3 -0.185 3.775 3.960 0.000 0.000 0.198 100 G C 0.340 175.248 174.900 0.014 0.000 1.124 100 G CA -0.651 44.467 45.100 0.030 0.000 0.796 100 G HN 0.623 nan 8.290 nan 0.000 0.489 101 R N 2.085 122.585 120.500 -0.001 0.000 2.523 101 R HA 0.394 4.734 4.340 0.000 0.000 0.281 101 R C 0.930 177.226 176.300 -0.006 0.000 0.969 101 R CA 0.818 56.904 56.100 -0.024 0.000 1.093 101 R CB 0.035 30.325 30.300 -0.017 0.000 0.917 101 R HN 0.447 nan 8.270 nan 0.000 0.408 102 V N 5.698 125.595 119.914 -0.029 0.000 3.698 102 V HA 0.179 4.299 4.120 0.000 0.000 0.280 102 V C 1.406 177.499 176.094 -0.002 0.000 0.995 102 V CA 0.406 62.714 62.300 0.012 0.000 1.000 102 V CB 0.666 32.487 31.823 -0.003 0.000 1.248 102 V HN 0.925 nan 8.190 nan 0.000 0.429 103 M N -1.841 117.767 119.600 0.012 0.000 1.686 103 M HA 0.324 4.804 4.480 0.000 0.000 0.198 103 M C -0.685 175.386 176.300 -0.383 0.000 1.210 103 M CA 0.455 55.664 55.300 -0.152 0.000 0.885 103 M CB 0.792 33.388 32.600 -0.007 0.000 1.669 103 M HN 0.431 nan 8.290 nan 0.000 0.612 104 F N 1.351 121.361 119.950 0.099 0.000 2.691 104 F HA 0.624 5.151 4.527 0.000 0.000 0.334 104 F C -0.878 175.023 175.800 0.169 0.000 1.107 104 F CA -0.742 57.337 58.000 0.131 0.000 0.991 104 F CB 1.590 40.657 39.000 0.113 0.000 1.400 104 F HN 0.060 nan 8.300 nan 0.000 0.503 105 E N -0.560 119.911 120.200 0.451 0.000 3.538 105 E HA 0.487 4.837 4.350 0.000 0.000 0.363 105 E C -2.185 174.657 176.600 0.403 0.000 1.052 105 E CA -0.795 55.838 56.400 0.388 0.000 0.848 105 E CB 0.385 30.293 29.700 0.346 0.000 1.255 105 E HN 0.427 nan 8.360 nan 0.000 0.483 106 V N 0.148 120.258 119.914 0.327 0.000 3.302 106 V HA 1.036 5.156 4.120 0.000 0.000 0.316 106 V C 0.327 176.550 176.094 0.215 0.000 1.111 106 V CA -0.083 62.353 62.300 0.227 0.000 1.029 106 V CB 1.145 33.087 31.823 0.197 0.000 1.170 106 V HN 1.112 nan 8.190 nan 0.000 0.452 107 A N -0.902 121.967 122.820 0.081 0.000 2.515 107 A HA 0.818 5.138 4.320 0.000 0.000 0.299 107 A C 0.548 178.105 177.584 -0.045 0.000 1.179 107 A CA -0.255 51.839 52.037 0.095 0.000 0.656 107 A CB 0.452 19.575 19.000 0.205 0.000 1.306 107 A HN 2.658 nan 8.150 nan 0.000 0.459 108 G N -1.567 107.227 108.800 -0.011 0.000 2.350 108 G HA2 0.259 4.219 3.960 0.000 0.000 0.298 108 G HA3 0.259 4.219 3.960 0.000 0.000 0.298 108 G C -0.117 174.697 174.900 -0.143 0.000 1.037 108 G CA 0.786 45.849 45.100 -0.061 0.000 1.074 108 G HN 2.020 nan 8.290 nan 0.000 0.511 109 V N -1.058 118.785 119.914 -0.119 0.000 3.062 109 V HA 0.552 4.672 4.120 0.000 0.000 0.261 109 V C 0.806 176.838 176.094 -0.103 0.000 1.772 109 V CA 0.046 62.242 62.300 -0.174 0.000 0.967 109 V CB 1.707 33.290 31.823 -0.400 0.000 1.331 109 V HN 1.746 nan 8.190 nan 0.000 0.459 110 T N 0.291 114.788 114.554 -0.095 0.000 2.897 110 T HA -0.075 4.275 4.350 0.000 0.000 0.304 110 T C 1.056 175.701 174.700 -0.092 0.000 1.051 110 T CA 1.433 63.496 62.100 -0.061 0.000 1.132 110 T CB 0.454 69.288 68.868 -0.056 0.000 1.066 110 T HN 1.053 nan 8.240 nan 0.000 0.518 111 E N 1.722 121.881 120.200 -0.069 0.000 2.072 111 E HA -0.219 4.131 4.350 0.000 0.000 0.191 111 E C 2.052 178.497 176.600 -0.258 0.000 0.985 111 E CA 1.457 57.728 56.400 -0.215 0.000 0.801 111 E CB -0.178 29.487 29.700 -0.059 0.000 0.750 111 E HN 0.960 nan 8.360 nan 0.000 0.452 112 E N 0.384 120.511 120.200 -0.121 0.000 2.153 112 E HA -0.278 4.072 4.350 0.000 0.000 0.194 112 E C 2.035 178.599 176.600 -0.060 0.000 0.988 112 E CA 1.100 57.454 56.400 -0.077 0.000 0.811 112 E CB -0.169 29.518 29.700 -0.022 0.000 0.746 112 E HN 0.420 nan 8.360 nan 0.000 0.466 113 Q N 0.792 120.543 119.800 -0.082 0.000 1.965 113 Q HA -0.112 4.228 4.340 0.000 0.000 0.200 113 Q C 2.483 178.421 176.000 -0.102 0.000 0.981 113 Q CA 1.595 57.335 55.803 -0.105 0.000 0.834 113 Q CB -0.348 28.290 28.738 -0.166 0.000 0.900 113 Q HN 0.442 nan 8.270 nan 0.000 0.426 114 A N 1.040 123.767 122.820 -0.155 0.000 2.009 114 A HA -0.267 4.053 4.320 0.000 0.000 0.222 114 A C 2.059 179.574 177.584 -0.116 0.000 1.175 114 A CA 1.765 53.727 52.037 -0.126 0.000 0.651 114 A CB -0.544 18.290 19.000 -0.276 0.000 0.815 114 A HN 0.297 nan 8.150 nan 0.000 0.459 115 M N -1.483 118.012 119.600 -0.176 0.000 2.062 115 M HA -0.111 4.369 4.480 0.000 0.000 0.259 115 M C 2.158 178.461 176.300 0.004 0.000 1.076 115 M CA 2.027 57.265 55.300 -0.102 0.000 1.122 115 M CB -1.358 31.181 32.600 -0.103 0.000 1.312 115 M HN 0.523 nan 8.290 nan 0.000 0.412 116 E N 0.692 120.934 120.200 0.070 0.000 2.031 116 E HA -0.086 4.264 4.350 0.000 0.000 0.193 116 E C 1.960 178.693 176.600 0.221 0.000 0.994 116 E CA 2.034 58.529 56.400 0.159 0.000 0.800 116 E CB -0.446 29.423 29.700 0.282 0.000 0.752 116 E HN 0.380 nan 8.360 nan 0.000 0.447 117 A N 0.443 123.459 122.820 0.326 0.000 1.958 117 A HA -0.207 4.113 4.320 0.000 0.000 0.221 117 A C 2.312 179.963 177.584 0.112 0.000 1.178 117 A CA 1.791 54.018 52.037 0.318 0.000 0.642 117 A CB -0.752 18.341 19.000 0.155 0.000 0.816 117 A HN 0.379 nan 8.150 nan 0.000 0.453 118 L N -2.116 119.146 121.223 0.066 0.000 2.446 118 L HA 0.036 4.376 4.340 0.000 0.000 0.219 118 L C 2.630 179.470 176.870 -0.050 0.000 1.116 118 L CA 0.673 55.516 54.840 0.005 0.000 0.844 118 L CB -0.301 41.786 42.059 0.047 0.000 0.970 118 L HN 0.456 nan 8.230 nan 0.000 0.457 119 R N 0.761 121.239 120.500 -0.036 0.000 2.062 119 R HA -0.114 4.226 4.340 0.000 0.000 0.229 119 R C 2.256 178.469 176.300 -0.145 0.000 1.128 119 R CA 1.148 57.176 56.100 -0.120 0.000 0.960 119 R CB 0.077 30.350 30.300 -0.045 0.000 0.855 119 R HN 0.142 nan 8.270 nan 0.000 0.432 120 I N 1.315 121.872 120.570 -0.021 0.000 2.264 120 I HA -0.232 3.938 4.170 0.000 0.000 0.248 120 I C 2.471 178.569 176.117 -0.032 0.000 1.111 120 I CA 1.486 62.796 61.300 0.017 0.000 1.382 120 I CB -1.696 36.279 38.000 -0.041 0.000 1.060 120 I HN 0.256 nan 8.210 nan 0.000 0.418 121 A N 1.571 124.327 122.820 -0.107 0.000 1.828 121 A HA -0.075 4.245 4.320 0.000 0.000 0.215 121 A C 2.579 180.076 177.584 -0.145 0.000 1.203 121 A CA 1.967 53.895 52.037 -0.181 0.000 0.614 121 A CB -1.586 17.238 19.000 -0.292 0.000 0.844 121 A HN 0.390 nan 8.150 nan 0.000 0.445 122 G N -1.207 107.496 108.800 -0.162 0.000 2.562 122 G HA2 -0.355 3.605 3.960 0.000 0.000 0.223 122 G HA3 -0.355 3.605 3.960 0.000 0.000 0.223 122 G C 1.432 176.273 174.900 -0.098 0.000 1.102 122 G CA 1.528 46.549 45.100 -0.132 0.000 0.742 122 G HN 0.684 nan 8.290 nan 0.000 0.587 123 H N 0.633 119.691 119.070 -0.020 0.000 2.363 123 H HA 0.054 4.610 4.556 0.000 0.000 0.301 123 H C 2.263 177.579 175.328 -0.019 0.000 1.074 123 H CA 1.175 57.212 56.048 -0.017 0.000 1.354 123 H CB 0.009 29.755 29.762 -0.026 0.000 1.397 123 H HN 0.226 nan 8.280 nan 0.000 0.516 124 K N 0.959 121.413 120.400 0.090 0.000 2.585 124 K HA 0.045 4.365 4.320 0.000 0.000 0.194 124 K C 0.604 177.226 176.600 0.037 0.000 1.037 124 K CA 0.266 56.575 56.287 0.036 0.000 0.964 124 K CB -0.098 32.396 32.500 -0.010 0.000 0.787 124 K HN 0.246 nan 8.250 nan 0.000 0.488 125 L N 1.833 123.085 121.223 0.049 0.000 2.330 125 L HA 0.256 4.596 4.340 0.000 0.000 0.271 125 L C -1.839 175.065 176.870 0.058 0.000 1.013 125 L CA -1.989 52.888 54.840 0.061 0.000 0.816 125 L CB 1.934 44.041 42.059 0.081 0.000 1.287 125 L HN -0.209 nan 8.230 nan 0.000 0.435 126 P HA 0.205 nan 4.420 nan 0.000 0.235 126 P C -0.803 176.517 177.300 0.034 0.000 1.725 126 P CA 0.354 63.475 63.100 0.035 0.000 0.894 126 P CB -0.300 31.413 31.700 0.022 0.000 1.704 127 I N -3.728 116.868 120.570 0.044 0.000 3.149 127 I HA 0.422 4.592 4.170 0.000 0.000 0.310 127 I C -0.712 175.428 176.117 0.040 0.000 1.343 127 I CA -1.686 59.637 61.300 0.039 0.000 0.955 127 I CB 1.839 39.865 38.000 0.043 0.000 1.309 127 I HN -0.376 nan 8.210 nan 0.000 0.478 128 K N 2.541 122.962 120.400 0.034 0.000 2.284 128 K HA 0.397 4.717 4.320 0.000 0.000 0.287 128 K C -0.087 176.532 176.600 0.033 0.000 1.081 128 K CA -0.306 56.000 56.287 0.032 0.000 0.910 128 K CB 1.026 33.544 32.500 0.030 0.000 1.088 128 K HN 0.772 nan 8.250 nan 0.000 0.478 129 T N 0.185 114.753 114.554 0.024 0.000 2.888 129 T HA 0.486 4.836 4.350 0.000 0.000 0.283 129 T C -0.225 174.495 174.700 0.033 0.000 1.013 129 T CA -0.818 61.302 62.100 0.032 0.000 0.938 129 T CB 1.594 70.476 68.868 0.024 0.000 1.298 129 T HN 0.478 nan 8.240 nan 0.000 0.580 130 K N -0.823 119.607 120.400 0.050 0.000 2.607 130 K HA 0.611 4.931 4.320 0.000 0.000 0.287 130 K C -1.862 174.788 176.600 0.082 0.000 0.996 130 K CA -0.857 55.465 56.287 0.058 0.000 0.876 130 K CB 1.991 34.530 32.500 0.065 0.000 1.496 130 K HN 0.724 nan 8.250 nan 0.000 0.415 131 I N 2.013 122.637 120.570 0.091 0.000 2.846 131 I HA 0.568 4.738 4.170 0.000 0.000 0.307 131 I C -0.156 176.057 176.117 0.161 0.000 1.053 131 I CA -1.055 60.324 61.300 0.131 0.000 1.050 131 I CB 1.981 40.047 38.000 0.110 0.000 1.239 131 I HN 0.522 nan 8.210 nan 0.000 0.439 132 V N 1.325 121.374 119.914 0.224 0.000 3.076 132 V HA 0.638 4.758 4.120 0.000 0.000 0.311 132 V C -0.364 175.875 176.094 0.242 0.000 1.346 132 V CA -0.664 61.763 62.300 0.211 0.000 1.056 132 V CB 2.160 34.109 31.823 0.212 0.000 1.093 132 V HN 0.817 nan 8.190 nan 0.000 0.468 133 R N -0.509 120.044 120.500 0.088 0.000 1.895 133 R HA 0.683 5.023 4.340 0.000 0.000 0.129 133 R C -0.334 175.905 176.300 -0.102 0.000 2.021 133 R CA -0.621 55.409 56.100 -0.116 0.000 1.709 133 R CB 0.461 30.698 30.300 -0.106 0.000 1.397 133 R HN 0.682 nan 8.270 nan 0.000 0.484 134 R N 0.443 120.856 120.500 -0.144 0.000 2.907 134 R HA 0.081 4.421 4.340 0.000 0.000 0.246 134 R C -1.600 174.550 176.300 -0.249 0.000 1.082 134 R CA 0.104 56.137 56.100 -0.112 0.000 1.003 134 R CB 1.768 32.042 30.300 -0.043 0.000 1.261 134 R HN 0.780 nan 8.270 nan 0.000 0.474 135 D N 0.777 120.961 120.400 -0.361 0.000 2.738 135 D HA -0.097 4.543 4.640 0.000 0.000 0.058 135 D C 0.552 176.711 176.300 -0.235 0.000 1.520 135 D CA 0.140 53.973 54.000 -0.278 0.000 0.725 135 D CB -0.605 40.022 40.800 -0.287 0.000 3.155 135 D HN 0.372 nan 8.370 nan 0.000 0.211 136 A N -0.022 122.624 122.820 -0.290 0.000 2.292 136 A HA 0.092 4.412 4.320 0.000 0.000 0.209 136 A C 0.505 178.096 177.584 0.012 0.000 1.209 136 A CA 0.802 52.762 52.037 -0.129 0.000 0.746 136 A CB -1.039 17.900 19.000 -0.101 0.000 0.764 136 A HN 0.351 nan 8.150 nan 0.000 0.492 137 Y N -0.173 120.080 120.300 -0.079 0.000 2.979 137 Y HA 0.288 4.838 4.550 0.000 0.000 0.458 137 Y C 0.640 176.401 175.900 -0.232 0.000 1.310 137 Y CA -1.550 56.453 58.100 -0.162 0.000 1.777 137 Y CB -0.678 37.716 38.460 -0.109 0.000 1.606 137 Y HN 0.323 nan 8.280 nan 0.000 0.769 138 D N 0.505 120.859 120.400 -0.077 0.000 10.093 138 D HA -0.214 4.426 4.640 0.000 0.000 0.316 138 D C -0.592 175.593 176.300 -0.191 0.000 2.832 138 D CA 0.399 54.309 54.000 -0.149 0.000 2.528 138 D CB -0.110 40.643 40.800 -0.078 0.000 1.079 138 D HN 0.514 nan 8.370 nan 0.000 0.829 139 E N 0.720 120.790 120.200 -0.217 0.000 1.852 139 E HA 0.442 4.792 4.350 0.000 0.000 0.276 139 E C -0.731 175.800 176.600 -0.115 0.000 1.163 139 E CA -0.242 56.050 56.400 -0.180 0.000 1.117 139 E CB -0.012 29.575 29.700 -0.188 0.000 1.124 139 E HN 0.510 nan 8.360 nan 0.000 0.458 140 A N 2.880 125.644 122.820 -0.093 0.000 2.566 140 A HA 0.662 4.982 4.320 0.000 0.000 0.292 140 A C -0.840 176.712 177.584 -0.053 0.000 1.112 140 A CA -0.872 51.125 52.037 -0.067 0.000 0.707 140 A CB 1.503 20.466 19.000 -0.061 0.000 1.302 140 A HN 0.372 nan 8.150 nan 0.000 0.409 141 Q N 0.000 119.774 119.800 -0.043 0.000 2.315 141 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 141 Q CA 0.000 55.782 55.803 -0.034 0.000 1.022 141 Q CB 0.000 28.720 28.738 -0.029 0.000 1.108 141 Q HN 0.000 nan 8.270 nan 0.000 0.481