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 1gn8_1_A DATA FIRST_RESID 1 DATA SEQUENCE MQKRAIYPGT FDPITNGHID IVTRATQMFD HVILAIAASP SKKPMFTLEE DATA SEQUENCE RVALAQQATA HLGNVEVVGF SDLMANFARN QHATVLIRGL RAVADFEYEM DATA SEQUENCE QLAHMNRHLM PELESVFLMP SKEWSFISSS LVKEVARHQG DVTHFLPENV DATA SEQUENCE HQALMAKLA 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 0.000 176.326 176.300 0.044 0.000 1.140 1 M CA 0.000 55.318 55.300 0.030 0.000 0.988 1 M CB 0.000 32.620 32.600 0.034 0.000 1.302 2 Q N 1.536 121.355 119.800 0.033 0.000 2.655 2 Q HA 0.441 4.780 4.340 -0.002 0.000 0.228 2 Q C -1.149 174.879 176.000 0.047 0.000 1.186 2 Q CA -0.865 54.963 55.803 0.041 0.000 1.004 2 Q CB 0.638 29.386 28.738 0.016 0.000 1.242 2 Q HN 0.393 nan 8.270 nan 0.000 0.558 3 K N 2.467 122.919 120.400 0.088 0.000 2.270 3 K HA 0.310 4.629 4.320 -0.002 0.000 0.276 3 K C -0.195 176.431 176.600 0.043 0.000 1.023 3 K CA -0.277 56.043 56.287 0.055 0.000 0.955 3 K CB 1.163 33.725 32.500 0.103 0.000 0.975 3 K HN 0.502 nan 8.250 nan 0.000 0.471 4 R N 0.967 121.452 120.500 -0.024 0.000 2.310 4 R HA 0.454 4.793 4.340 -0.002 0.000 0.324 4 R C -0.588 175.638 176.300 -0.122 0.000 0.955 4 R CA -0.484 55.617 56.100 0.000 0.000 0.830 4 R CB 1.714 32.029 30.300 0.025 0.000 1.154 4 R HN 0.678 nan 8.270 nan 0.000 0.458 5 A N 3.747 126.480 122.820 -0.146 0.000 2.337 5 A HA 0.656 4.975 4.320 -0.002 0.000 0.331 5 A C -0.858 176.650 177.584 -0.126 0.000 1.137 5 A CA -0.761 51.132 52.037 -0.241 0.000 0.807 5 A CB 1.127 19.889 19.000 -0.396 0.000 1.250 5 A HN 0.773 nan 8.150 nan 0.000 0.468 6 I N 0.756 121.261 120.570 -0.109 0.000 2.465 6 I HA 0.519 4.688 4.170 -0.002 0.000 0.291 6 I C -1.813 174.359 176.117 0.092 0.000 1.014 6 I CA -0.737 60.544 61.300 -0.032 0.000 1.093 6 I CB 1.604 39.548 38.000 -0.094 0.000 1.267 6 I HN 0.688 nan 8.210 nan 0.000 0.431 7 Y N 10.229 130.532 120.300 0.005 0.000 2.805 7 Y HA 0.586 5.135 4.550 -0.002 0.000 0.339 7 Y C -2.720 173.312 175.900 0.220 0.000 1.012 7 Y CA -3.302 54.853 58.100 0.092 0.000 1.262 7 Y CB 0.553 39.080 38.460 0.113 0.000 1.100 7 Y HN 0.328 nan 8.280 nan 0.000 0.559 8 P HA 0.658 nan 4.420 nan 0.000 0.279 8 P C -0.259 177.049 177.300 0.013 0.000 1.252 8 P CA 0.051 63.245 63.100 0.156 0.000 0.811 8 P CB 2.669 34.445 31.700 0.127 0.000 1.035 9 G N -0.220 108.647 108.800 0.112 0.000 2.313 9 G HA2 0.289 4.248 3.960 -0.002 0.000 0.296 9 G HA3 0.289 4.248 3.960 -0.002 0.000 0.296 9 G C 0.356 175.149 174.900 -0.178 0.000 1.356 9 G CA 0.046 44.933 45.100 -0.356 0.000 0.833 9 G HN 0.464 nan 8.290 nan 0.000 0.552 10 T N -2.323 112.046 114.554 -0.310 0.000 3.051 10 T HA 0.259 4.607 4.350 -0.002 0.000 0.255 10 T C 0.961 175.657 174.700 -0.006 0.000 1.085 10 T CA 0.865 62.898 62.100 -0.112 0.000 1.109 10 T CB -0.327 68.480 68.868 -0.103 0.000 0.921 10 T HN 1.365 nan 8.240 nan 0.000 0.488 11 F N 2.253 122.069 119.950 -0.223 0.000 2.166 11 F HA -0.071 4.454 4.527 -0.002 0.000 0.170 11 F C 0.196 175.927 175.800 -0.115 0.000 1.012 11 F CA 0.315 58.160 58.000 -0.258 0.000 0.786 11 F CB -1.622 37.165 39.000 -0.354 0.000 0.847 11 F HN 0.324 nan 8.300 nan 0.000 0.786 12 D N 2.681 123.129 120.400 0.079 0.000 2.846 12 D HA 0.301 4.940 4.640 -0.002 0.000 0.279 12 D C -2.771 173.657 176.300 0.212 0.000 1.222 12 D CA -1.199 52.894 54.000 0.155 0.000 0.769 12 D CB 1.359 42.239 40.800 0.135 0.000 1.299 12 D HN 0.124 nan 8.370 nan 0.000 0.537 13 P HA 0.429 nan 4.420 nan 0.000 0.292 13 P C -0.134 177.232 177.300 0.111 0.000 1.304 13 P CA -0.911 62.174 63.100 -0.026 0.000 0.848 13 P CB 1.728 33.258 31.700 -0.283 0.000 1.260 14 I N 0.811 121.436 120.570 0.091 0.000 2.588 14 I HA 0.148 4.317 4.170 -0.002 0.000 0.283 14 I C 0.470 176.756 176.117 0.282 0.000 1.119 14 I CA 0.433 61.919 61.300 0.309 0.000 1.419 14 I CB 0.725 38.811 38.000 0.142 0.000 1.394 14 I HN 0.474 nan 8.210 nan 0.000 0.562 15 T N 1.872 116.674 114.554 0.413 0.000 2.905 15 T HA 0.325 4.673 4.350 -0.002 0.000 0.283 15 T C 0.777 175.380 174.700 -0.162 0.000 1.031 15 T CA -0.636 61.467 62.100 0.004 0.000 1.002 15 T CB 1.088 69.867 68.868 -0.148 0.000 1.200 15 T HN 0.684 nan 8.240 nan 0.000 0.560 16 N N -0.363 118.067 118.700 -0.449 0.000 2.381 16 N HA 0.006 4.745 4.740 -0.002 0.000 0.182 16 N C 2.020 176.980 175.510 -0.917 0.000 1.025 16 N CA 0.664 53.223 53.050 -0.818 0.000 0.888 16 N CB -0.249 37.280 38.487 -1.596 0.000 0.965 16 N HN 0.802 nan 8.380 nan 0.000 0.438 17 G N 0.250 108.639 108.800 -0.686 0.000 2.402 17 G HA2 -0.214 3.744 3.960 -0.002 0.000 0.216 17 G HA3 -0.214 3.744 3.960 -0.002 0.000 0.216 17 G C 0.983 175.826 174.900 -0.095 0.000 1.162 17 G CA 0.719 45.623 45.100 -0.326 0.000 0.777 17 G HN 0.425 nan 8.290 nan 0.000 0.539 18 H N -0.023 119.081 119.070 0.058 0.000 2.357 18 H HA 0.014 4.569 4.556 -0.002 0.000 0.301 18 H C 2.605 178.067 175.328 0.224 0.000 1.082 18 H CA 0.831 57.047 56.048 0.280 0.000 1.342 18 H CB 0.128 30.116 29.762 0.377 0.000 1.389 18 H HN 0.178 nan 8.280 nan 0.000 0.511 19 I N 0.871 121.554 120.570 0.188 0.000 2.226 19 I HA -0.239 3.930 4.170 -0.002 0.000 0.245 19 I C 2.082 178.253 176.117 0.091 0.000 1.100 19 I CA 1.487 62.856 61.300 0.115 0.000 1.374 19 I CB -0.949 37.073 38.000 0.036 0.000 1.057 19 I HN 0.348 nan 8.210 nan 0.000 0.413 20 D N 1.049 121.478 120.400 0.048 0.000 2.092 20 D HA -0.196 4.443 4.640 -0.002 0.000 0.193 20 D C 2.216 178.568 176.300 0.086 0.000 0.994 20 D CA 1.302 55.369 54.000 0.112 0.000 0.828 20 D CB 0.223 41.155 40.800 0.219 0.000 0.963 20 D HN 0.066 nan 8.370 nan 0.000 0.450 21 I N 0.550 121.162 120.570 0.071 0.000 2.142 21 I HA -0.178 3.991 4.170 -0.002 0.000 0.240 21 I C 2.641 178.651 176.117 -0.179 0.000 1.078 21 I CA 0.737 62.005 61.300 -0.053 0.000 1.343 21 I CB -1.301 36.640 38.000 -0.098 0.000 1.046 21 I HN 0.122 nan 8.210 nan 0.000 0.405 22 V N 0.707 120.541 119.914 -0.134 0.000 2.490 22 V HA -0.263 3.856 4.120 -0.002 0.000 0.250 22 V C 2.490 178.558 176.094 -0.043 0.000 1.061 22 V CA 2.345 64.579 62.300 -0.111 0.000 1.064 22 V CB -0.458 31.426 31.823 0.102 0.000 0.670 22 V HN 0.455 nan 8.190 nan 0.000 0.461 23 T N -0.206 114.348 114.554 0.001 0.000 2.777 23 T HA -0.163 4.186 4.350 -0.002 0.000 0.266 23 T C 1.956 176.654 174.700 -0.004 0.000 1.040 23 T CA 1.576 63.684 62.100 0.013 0.000 1.141 23 T CB -0.224 68.685 68.868 0.069 0.000 0.868 23 T HN 0.481 nan 8.240 nan 0.000 0.444 24 R N 0.899 121.393 120.500 -0.009 0.000 2.115 24 R HA 0.087 4.426 4.340 -0.002 0.000 0.230 24 R C 2.772 179.039 176.300 -0.055 0.000 1.111 24 R CA 1.125 57.211 56.100 -0.024 0.000 0.976 24 R CB -0.367 29.927 30.300 -0.010 0.000 0.870 24 R HN 0.342 nan 8.270 nan 0.000 0.445 25 A N 0.885 123.676 122.820 -0.047 0.000 1.898 25 A HA -0.158 4.161 4.320 -0.002 0.000 0.216 25 A C 2.221 179.814 177.584 0.015 0.000 1.181 25 A CA 1.922 53.968 52.037 0.014 0.000 0.620 25 A CB -0.913 18.103 19.000 0.027 0.000 0.819 25 A HN 0.476 nan 8.150 nan 0.000 0.442 26 T N -2.187 112.362 114.554 -0.007 0.000 2.977 26 T HA -0.148 4.201 4.350 -0.002 0.000 0.271 26 T C 1.603 176.280 174.700 -0.038 0.000 1.105 26 T CA 1.526 63.622 62.100 -0.007 0.000 1.116 26 T CB -0.356 68.497 68.868 -0.025 0.000 0.878 26 T HN 0.628 nan 8.240 nan 0.000 0.509 27 Q N 0.475 120.231 119.800 -0.075 0.000 2.389 27 Q HA 0.224 4.563 4.340 -0.002 0.000 0.204 27 Q C 2.170 178.070 176.000 -0.166 0.000 0.944 27 Q CA 0.932 56.681 55.803 -0.091 0.000 0.908 27 Q CB -0.138 28.558 28.738 -0.071 0.000 1.002 27 Q HN 0.820 nan 8.270 nan 0.000 0.493 28 M N -2.780 116.631 119.600 -0.314 0.000 2.304 28 M HA 0.327 4.806 4.480 -0.002 0.000 0.281 28 M C -0.376 175.508 176.300 -0.694 0.000 1.014 28 M CA 0.244 55.209 55.300 -0.559 0.000 1.054 28 M CB 0.796 32.909 32.600 -0.812 0.000 1.551 28 M HN -0.195 nan 8.290 nan 0.000 0.548 29 F N 1.402 121.344 119.950 -0.014 0.000 2.540 29 F HA 0.417 4.942 4.527 -0.002 0.000 0.317 29 F C 0.695 176.497 175.800 0.004 0.000 1.104 29 F CA -1.134 56.861 58.000 -0.008 0.000 0.913 29 F CB 1.322 40.312 39.000 -0.018 0.000 1.170 29 F HN -0.066 nan 8.300 nan 0.000 0.450 30 D N -0.145 120.385 120.400 0.217 0.000 2.104 30 D HA -0.201 4.438 4.640 -0.002 0.000 0.194 30 D C 0.211 176.624 176.300 0.188 0.000 0.994 30 D CA 1.987 56.077 54.000 0.149 0.000 0.830 30 D CB 0.021 40.892 40.800 0.120 0.000 0.959 30 D HN 0.423 nan 8.370 nan 0.000 0.452 31 H N -0.791 118.320 119.070 0.068 0.000 2.689 31 H HA 0.407 4.962 4.556 -0.002 0.000 0.346 31 H C -1.504 173.846 175.328 0.037 0.000 1.037 31 H CA -0.574 55.496 56.048 0.036 0.000 1.234 31 H CB 1.402 31.169 29.762 0.009 0.000 1.572 31 H HN -0.347 nan 8.280 nan 0.000 0.524 32 V N 7.314 127.016 119.914 -0.355 0.000 2.378 32 V HA 0.295 4.414 4.120 -0.002 0.000 0.288 32 V C 0.111 176.014 176.094 -0.318 0.000 1.016 32 V CA -0.643 61.525 62.300 -0.220 0.000 0.840 32 V CB 1.216 32.997 31.823 -0.070 0.000 0.994 32 V HN 0.690 nan 8.190 nan 0.000 0.431 33 I N 5.627 126.086 120.570 -0.185 0.000 2.301 33 I HA 0.309 4.478 4.170 -0.002 0.000 0.292 33 I C -0.014 176.101 176.117 -0.003 0.000 1.046 33 I CA -0.184 61.055 61.300 -0.101 0.000 1.282 33 I CB 1.176 39.156 38.000 -0.035 0.000 1.409 33 I HN 0.480 nan 8.210 nan 0.000 0.484 34 L N 7.523 128.724 121.223 -0.037 0.000 2.334 34 L HA 0.497 4.836 4.340 -0.002 0.000 0.286 34 L C 0.446 177.258 176.870 -0.096 0.000 1.108 34 L CA -0.249 54.540 54.840 -0.085 0.000 0.875 34 L CB 0.309 42.233 42.059 -0.225 0.000 1.246 34 L HN 0.718 nan 8.230 nan 0.000 0.439 35 A N 7.040 129.888 122.820 0.048 0.000 2.269 35 A HA 0.529 4.848 4.320 -0.002 0.000 0.302 35 A C -0.266 177.528 177.584 0.350 0.000 1.266 35 A CA -0.446 51.718 52.037 0.211 0.000 0.894 35 A CB 0.037 19.151 19.000 0.190 0.000 1.147 35 A HN 0.723 nan 8.150 nan 0.000 0.537 36 I N 2.860 123.553 120.570 0.206 0.000 2.312 36 I HA 0.373 4.542 4.170 -0.002 0.000 0.290 36 I C 0.809 176.818 176.117 -0.180 0.000 1.008 36 I CA -0.228 61.141 61.300 0.114 0.000 1.226 36 I CB 1.530 39.511 38.000 -0.033 0.000 1.371 36 I HN 0.687 nan 8.210 nan 0.000 0.468 37 A N 5.240 127.838 122.820 -0.371 0.000 2.409 37 A HA 0.585 4.904 4.320 -0.002 0.000 0.262 37 A C 0.681 177.979 177.584 -0.478 0.000 1.113 37 A CA -0.422 51.066 52.037 -0.915 0.000 0.790 37 A CB 0.475 19.065 19.000 -0.682 0.000 1.046 37 A HN 0.868 nan 8.150 nan 0.000 0.496 38 A N 3.123 125.651 122.820 -0.487 0.000 3.063 38 A HA 0.423 4.741 4.320 -0.002 0.000 0.263 38 A C 0.792 178.248 177.584 -0.213 0.000 1.736 38 A CA 0.338 52.216 52.037 -0.265 0.000 1.408 38 A CB -0.823 18.043 19.000 -0.224 0.000 1.108 38 A HN 1.031 nan 8.150 nan 0.000 0.621 39 S N 1.954 117.544 115.700 -0.183 0.000 2.835 39 S HA 0.392 4.861 4.470 -0.002 0.000 0.286 39 S C -1.686 172.867 174.600 -0.079 0.000 1.194 39 S CA -1.392 56.731 58.200 -0.128 0.000 1.031 39 S CB 0.174 63.302 63.200 -0.119 0.000 1.216 39 S HN 0.357 nan 8.310 nan 0.000 0.502 40 P HA -0.081 nan 4.420 nan 0.000 0.231 40 P C 0.163 177.439 177.300 -0.039 0.000 1.154 40 P CA 0.614 63.685 63.100 -0.048 0.000 0.762 40 P CB -0.460 31.213 31.700 -0.045 0.000 0.790 41 S N 1.549 117.223 115.700 -0.042 0.000 2.964 41 S HA -0.062 4.407 4.470 -0.002 0.000 0.356 41 S C 0.517 175.100 174.600 -0.027 0.000 1.118 41 S CA 0.104 58.285 58.200 -0.033 0.000 1.581 41 S CB -1.446 61.733 63.200 -0.035 0.000 1.227 41 S HN 0.484 nan 8.310 nan 0.000 0.594 42 K N 0.955 121.341 120.400 -0.024 0.000 3.239 42 K HA -0.233 4.086 4.320 -0.002 0.000 0.270 42 K C -0.523 176.064 176.600 -0.022 0.000 1.083 42 K CA 0.998 57.273 56.287 -0.020 0.000 0.782 42 K CB -2.623 29.866 32.500 -0.018 0.000 1.290 42 K HN 0.583 nan 8.250 nan 0.000 0.474 43 K N -1.904 118.481 120.400 -0.025 0.000 4.868 43 K HA -0.131 4.188 4.320 -0.002 0.000 0.314 43 K C -2.296 174.288 176.600 -0.027 0.000 0.932 43 K CA 0.752 57.021 56.287 -0.030 0.000 0.998 43 K CB -0.614 31.865 32.500 -0.034 0.000 1.704 43 K HN 0.407 nan 8.250 nan 0.000 0.426 44 P HA -0.127 nan 4.420 nan 0.000 0.254 44 P C 1.109 178.409 177.300 -0.000 0.000 1.186 44 P CA 0.434 63.541 63.100 0.011 0.000 0.868 44 P CB 0.482 32.193 31.700 0.019 0.000 0.856 45 M N 3.904 123.488 119.600 -0.025 0.000 2.240 45 M HA -0.252 4.227 4.480 -0.002 0.000 0.250 45 M C -0.195 175.927 176.300 -0.297 0.000 1.075 45 M CA 2.062 57.252 55.300 -0.183 0.000 1.072 45 M CB -0.196 32.278 32.600 -0.210 0.000 1.305 45 M HN 0.036 nan 8.290 nan 0.000 0.414 46 F N 0.316 120.259 119.950 -0.011 0.000 2.432 46 F HA 0.337 4.863 4.527 -0.001 0.000 0.329 46 F C 0.954 176.740 175.800 -0.023 0.000 1.076 46 F CA -0.685 57.307 58.000 -0.013 0.000 1.018 46 F CB 0.960 39.958 39.000 -0.004 0.000 1.201 46 F HN 0.099 nan 8.300 nan 0.000 0.489 47 T N 0.240 114.891 114.554 0.162 0.000 2.849 47 T HA 0.159 4.507 4.350 -0.002 0.000 0.284 47 T C 1.121 175.856 174.700 0.058 0.000 1.004 47 T CA -0.847 61.294 62.100 0.069 0.000 1.021 47 T CB 0.958 69.848 68.868 0.036 0.000 1.013 47 T HN 0.614 nan 8.240 nan 0.000 0.527 48 L N 0.984 122.211 121.223 0.006 0.000 2.043 48 L HA -0.150 4.188 4.340 -0.002 0.000 0.212 48 L C 2.403 179.263 176.870 -0.017 0.000 1.075 48 L CA 2.235 57.061 54.840 -0.024 0.000 0.752 48 L CB -1.338 40.686 42.059 -0.059 0.000 0.891 48 L HN 0.907 nan 8.230 nan 0.000 0.432 49 E N -0.252 119.945 120.200 -0.005 0.000 2.038 49 E HA -0.257 4.092 4.350 -0.002 0.000 0.195 49 E C 1.864 178.467 176.600 0.005 0.000 1.000 49 E CA 1.571 57.969 56.400 -0.003 0.000 0.803 49 E CB -0.276 29.427 29.700 0.004 0.000 0.750 49 E HN 0.627 nan 8.360 nan 0.000 0.448 50 E N 0.904 121.128 120.200 0.040 0.000 2.047 50 E HA -0.172 4.176 4.350 -0.002 0.000 0.191 50 E C 2.234 178.818 176.600 -0.026 0.000 0.987 50 E CA 0.748 57.182 56.400 0.056 0.000 0.799 50 E CB -0.112 29.714 29.700 0.209 0.000 0.752 50 E HN 0.032 nan 8.360 nan 0.000 0.449 51 R N 0.667 121.161 120.500 -0.010 0.000 2.112 51 R HA -0.189 4.150 4.340 -0.002 0.000 0.242 51 R C 2.318 178.557 176.300 -0.101 0.000 1.137 51 R CA 1.460 57.519 56.100 -0.068 0.000 0.944 51 R CB -0.611 29.682 30.300 -0.011 0.000 0.857 51 R HN 0.039 nan 8.270 nan 0.000 0.435 52 V N 0.168 120.035 119.914 -0.078 0.000 2.261 52 V HA -0.237 3.882 4.120 -0.002 0.000 0.246 52 V C 2.297 178.340 176.094 -0.086 0.000 1.047 52 V CA 1.968 64.213 62.300 -0.091 0.000 1.015 52 V CB -0.849 30.936 31.823 -0.064 0.000 0.642 52 V HN 0.545 nan 8.190 nan 0.000 0.446 53 A N -0.201 122.582 122.820 -0.062 0.000 1.908 53 A HA -0.186 4.133 4.320 -0.002 0.000 0.218 53 A C 2.218 179.762 177.584 -0.067 0.000 1.181 53 A CA 1.950 53.956 52.037 -0.051 0.000 0.627 53 A CB -0.592 18.390 19.000 -0.029 0.000 0.818 53 A HN 0.512 nan 8.150 nan 0.000 0.445 54 L N -0.972 120.192 121.223 -0.099 0.000 2.046 54 L HA -0.195 4.143 4.340 -0.002 0.000 0.208 54 L C 3.111 179.918 176.870 -0.105 0.000 1.077 54 L CA 1.095 55.863 54.840 -0.119 0.000 0.747 54 L CB -0.620 41.309 42.059 -0.215 0.000 0.896 54 L HN 0.450 nan 8.230 nan 0.000 0.432 55 A N -0.501 122.239 122.820 -0.133 0.000 1.898 55 A HA -0.237 4.082 4.320 -0.002 0.000 0.216 55 A C 2.226 179.743 177.584 -0.113 0.000 1.181 55 A CA 1.429 53.373 52.037 -0.155 0.000 0.620 55 A CB -0.477 18.362 19.000 -0.268 0.000 0.819 55 A HN 0.446 nan 8.150 nan 0.000 0.442 56 Q N -1.056 118.687 119.800 -0.094 0.000 2.135 56 Q HA -0.213 4.126 4.340 -0.002 0.000 0.204 56 Q C 2.357 178.336 176.000 -0.034 0.000 0.981 56 Q CA 1.505 57.270 55.803 -0.063 0.000 0.856 56 Q CB -0.143 28.566 28.738 -0.048 0.000 0.902 56 Q HN 0.596 nan 8.270 nan 0.000 0.425 57 Q N -0.323 119.461 119.800 -0.026 0.000 2.083 57 Q HA -0.050 4.289 4.340 -0.002 0.000 0.198 57 Q C 1.981 178.001 176.000 0.033 0.000 0.969 57 Q CA 1.379 57.183 55.803 0.002 0.000 0.838 57 Q CB -0.205 28.529 28.738 -0.006 0.000 0.900 57 Q HN 0.362 nan 8.270 nan 0.000 0.436 58 A N 0.487 123.318 122.820 0.018 0.000 2.121 58 A HA -0.080 4.239 4.320 -0.002 0.000 0.218 58 A C 1.748 179.414 177.584 0.135 0.000 1.154 58 A CA 1.781 53.855 52.037 0.062 0.000 0.679 58 A CB -0.248 18.765 19.000 0.022 0.000 0.795 58 A HN 0.444 nan 8.150 nan 0.000 0.458 59 T N -4.953 109.622 114.554 0.035 0.000 3.145 59 T HA 0.542 4.891 4.350 -0.002 0.000 0.281 59 T C 1.423 176.029 174.700 -0.157 0.000 1.003 59 T CA 0.669 62.706 62.100 -0.105 0.000 0.901 59 T CB 0.304 69.097 68.868 -0.125 0.000 1.112 59 T HN 0.394 nan 8.240 nan 0.000 0.535 60 A N 2.705 125.525 122.820 0.000 0.000 1.978 60 A HA -0.159 4.160 4.320 -0.002 0.000 0.220 60 A C 1.972 179.559 177.584 0.006 0.000 1.170 60 A CA 1.917 53.958 52.037 0.007 0.000 0.636 60 A CB -1.116 17.914 19.000 0.050 0.000 0.810 60 A HN 0.967 nan 8.150 nan 0.000 0.448 61 H N -1.890 117.179 119.070 -0.002 0.000 2.547 61 H HA 0.380 4.935 4.556 -0.002 0.000 0.272 61 H C 0.285 175.616 175.328 0.005 0.000 0.989 61 H CA 0.201 56.251 56.048 0.003 0.000 1.214 61 H CB -0.412 29.353 29.762 0.005 0.000 1.389 61 H HN 0.333 nan 8.280 nan 0.000 0.577 62 L N 1.980 122.914 121.223 -0.482 0.000 2.255 62 L HA 0.284 4.623 4.340 -0.002 0.000 0.289 62 L C 1.487 178.275 176.870 -0.137 0.000 1.046 62 L CA -0.341 54.312 54.840 -0.312 0.000 0.816 62 L CB 1.569 43.405 42.059 -0.373 0.000 1.197 62 L HN 0.497 nan 8.230 nan 0.000 0.427 63 G N 2.849 111.610 108.800 -0.064 0.000 2.446 63 G HA2 -0.267 3.692 3.960 -0.002 0.000 0.217 63 G HA3 -0.267 3.692 3.960 -0.002 0.000 0.217 63 G C 1.004 175.907 174.900 0.005 0.000 1.168 63 G CA 0.560 45.649 45.100 -0.018 0.000 0.771 63 G HN 0.773 nan 8.290 nan 0.000 0.551 64 N N 0.213 118.915 118.700 0.003 0.000 2.346 64 N HA 0.124 4.863 4.740 -0.002 0.000 0.225 64 N C -0.423 175.041 175.510 -0.076 0.000 1.144 64 N CA -0.174 52.903 53.050 0.045 0.000 0.837 64 N CB 0.464 38.996 38.487 0.075 0.000 1.069 64 N HN 0.118 nan 8.380 nan 0.000 0.487 65 V N 0.534 120.388 119.914 -0.099 0.000 2.435 65 V HA 0.310 4.429 4.120 -0.002 0.000 0.290 65 V C -0.130 175.885 176.094 -0.130 0.000 1.030 65 V CA -0.828 61.376 62.300 -0.161 0.000 0.881 65 V CB 1.826 33.571 31.823 -0.129 0.000 0.983 65 V HN 0.285 nan 8.190 nan 0.000 0.445 66 E N 3.803 123.895 120.200 -0.179 0.000 2.185 66 E HA 0.511 4.860 4.350 -0.002 0.000 0.261 66 E C -1.633 174.934 176.600 -0.056 0.000 0.879 66 E CA -0.519 55.845 56.400 -0.060 0.000 0.756 66 E CB 2.036 31.761 29.700 0.041 0.000 1.152 66 E HN 0.470 nan 8.360 nan 0.000 0.416 67 V N 4.985 124.869 119.914 -0.049 0.000 2.406 67 V HA 0.349 4.468 4.120 -0.002 0.000 0.272 67 V C -0.227 175.858 176.094 -0.015 0.000 1.043 67 V CA -0.405 61.851 62.300 -0.074 0.000 0.915 67 V CB 1.189 32.942 31.823 -0.116 0.000 0.988 67 V HN 0.471 nan 8.190 nan 0.000 0.466 68 V N 3.505 123.431 119.914 0.020 0.000 2.888 68 V HA 0.768 4.887 4.120 -0.002 0.000 0.309 68 V C 0.458 176.577 176.094 0.043 0.000 1.114 68 V CA -0.509 61.836 62.300 0.074 0.000 0.940 68 V CB 2.140 34.095 31.823 0.219 0.000 1.021 68 V HN 0.896 nan 8.190 nan 0.000 0.426 69 G N 1.977 110.767 108.800 -0.016 0.000 2.437 69 G HA2 0.806 4.764 3.960 -0.002 0.000 0.319 69 G HA3 0.806 4.764 3.960 -0.002 0.000 0.319 69 G C -1.190 173.605 174.900 -0.175 0.000 1.158 69 G CA -0.358 44.694 45.100 -0.080 0.000 0.899 69 G HN 0.967 nan 8.290 nan 0.000 0.502 70 F N -0.330 119.349 119.950 -0.452 0.000 2.668 70 F HA 0.787 5.313 4.527 -0.001 0.000 0.309 70 F C -0.344 175.268 175.800 -0.313 0.000 1.117 70 F CA -1.492 56.146 58.000 -0.602 0.000 0.951 70 F CB 1.348 39.574 39.000 -1.290 0.000 1.323 70 F HN 0.650 nan 8.300 nan 0.000 0.451 71 S N 0.624 116.191 115.700 -0.223 0.000 2.607 71 S HA 0.773 5.242 4.470 -0.002 0.000 0.303 71 S C -1.053 173.538 174.600 -0.016 0.000 1.086 71 S CA -0.411 57.662 58.200 -0.212 0.000 0.995 71 S CB 1.889 65.016 63.200 -0.123 0.000 1.084 71 S HN 1.001 nan 8.310 nan 0.000 0.507 72 D N -0.299 120.082 120.400 -0.032 0.000 3.831 72 D HA -0.194 4.445 4.640 -0.002 0.000 0.276 72 D C -0.249 176.156 176.300 0.174 0.000 2.100 72 D CA 0.601 54.634 54.000 0.056 0.000 1.140 72 D CB -0.472 40.362 40.800 0.056 0.000 0.949 72 D HN 0.735 nan 8.370 nan 0.000 1.144 73 L N 1.618 122.931 121.223 0.150 0.000 2.776 73 L HA -0.192 4.147 4.340 -0.002 0.000 0.283 73 L C 1.960 178.963 176.870 0.222 0.000 1.194 73 L CA 0.405 55.344 54.840 0.165 0.000 0.947 73 L CB 0.146 42.265 42.059 0.101 0.000 1.255 73 L HN 0.464 nan 8.230 nan 0.000 0.481 74 M N 4.206 123.950 119.600 0.239 0.000 2.108 74 M HA -0.192 4.287 4.480 -0.002 0.000 0.261 74 M C 2.027 178.314 176.300 -0.021 0.000 1.066 74 M CA 2.505 57.849 55.300 0.073 0.000 1.107 74 M CB -0.546 32.115 32.600 0.101 0.000 1.356 74 M HN 0.783 nan 8.290 nan 0.000 0.406 75 A N 0.844 123.671 122.820 0.011 0.000 1.940 75 A HA -0.209 4.110 4.320 -0.002 0.000 0.219 75 A C 1.771 179.337 177.584 -0.030 0.000 1.176 75 A CA 1.990 54.011 52.037 -0.026 0.000 0.631 75 A CB -0.905 18.086 19.000 -0.014 0.000 0.814 75 A HN 0.629 nan 8.150 nan 0.000 0.446 76 N N -1.078 117.634 118.700 0.020 0.000 2.166 76 N HA -0.126 4.613 4.740 -0.002 0.000 0.186 76 N C 1.388 176.915 175.510 0.028 0.000 1.019 76 N CA 1.458 54.523 53.050 0.024 0.000 0.856 76 N CB -0.556 37.969 38.487 0.063 0.000 0.993 76 N HN 0.547 nan 8.380 nan 0.000 0.426 77 F N 1.677 121.550 119.950 -0.128 0.000 2.128 77 F HA 0.078 4.604 4.527 -0.001 0.000 0.295 77 F C 2.183 177.846 175.800 -0.227 0.000 1.100 77 F CA 1.010 58.898 58.000 -0.187 0.000 1.260 77 F CB -0.619 38.179 39.000 -0.336 0.000 1.009 77 F HN 0.012 nan 8.300 nan 0.000 0.476 78 A N 0.735 123.371 122.820 -0.307 0.000 1.908 78 A HA -0.238 4.081 4.320 -0.002 0.000 0.218 78 A C 2.449 179.833 177.584 -0.333 0.000 1.181 78 A CA 1.885 53.702 52.037 -0.367 0.000 0.627 78 A CB -0.917 17.955 19.000 -0.214 0.000 0.818 78 A HN 0.475 nan 8.150 nan 0.000 0.445 79 R N -0.379 119.978 120.500 -0.239 0.000 2.073 79 R HA -0.158 4.181 4.340 -0.002 0.000 0.234 79 R C 1.868 177.969 176.300 -0.332 0.000 1.134 79 R CA 1.869 57.846 56.100 -0.205 0.000 0.952 79 R CB -0.364 29.861 30.300 -0.125 0.000 0.850 79 R HN 0.602 nan 8.270 nan 0.000 0.433 80 N N 0.050 118.536 118.700 -0.355 0.000 2.223 80 N HA -0.125 4.614 4.740 -0.002 0.000 0.185 80 N C 1.315 176.398 175.510 -0.712 0.000 1.016 80 N CA 0.952 53.736 53.050 -0.443 0.000 0.863 80 N CB 0.095 38.439 38.487 -0.240 0.000 0.983 80 N HN 0.200 nan 8.380 nan 0.000 0.429 81 Q N -0.018 119.366 119.800 -0.693 0.000 2.444 81 Q HA 0.030 4.368 4.340 -0.002 0.000 0.206 81 Q C -0.403 175.373 176.000 -0.374 0.000 0.948 81 Q CA 0.301 55.746 55.803 -0.597 0.000 0.946 81 Q CB -0.027 28.261 28.738 -0.750 0.000 1.027 81 Q HN 0.479 nan 8.270 nan 0.000 0.513 82 H N -1.714 117.236 119.070 -0.201 0.000 2.826 82 H HA -0.159 4.396 4.556 -0.002 0.000 0.306 82 H C -0.062 175.181 175.328 -0.141 0.000 1.235 82 H CA 0.771 56.733 56.048 -0.144 0.000 1.150 82 H CB -2.070 27.625 29.762 -0.111 0.000 1.409 82 H HN 0.265 nan 8.280 nan 0.000 0.420 83 A N 0.679 123.431 122.820 -0.114 0.000 2.304 83 A HA 0.567 4.886 4.320 -0.002 0.000 0.301 83 A C 1.415 178.927 177.584 -0.121 0.000 1.132 83 A CA 0.267 52.228 52.037 -0.127 0.000 0.819 83 A CB 0.616 19.507 19.000 -0.182 0.000 1.094 83 A HN 0.460 nan 8.150 nan 0.000 0.492 84 T N -1.542 112.930 114.554 -0.137 0.000 3.043 84 T HA 0.392 4.741 4.350 -0.002 0.000 0.272 84 T C -0.093 174.494 174.700 -0.188 0.000 0.990 84 T CA 0.106 62.126 62.100 -0.133 0.000 0.897 84 T CB -0.212 68.596 68.868 -0.100 0.000 1.111 84 T HN 0.404 nan 8.240 nan 0.000 0.529 85 V N 2.275 122.031 119.914 -0.263 0.000 2.638 85 V HA 0.664 4.783 4.120 -0.002 0.000 0.306 85 V C -1.322 174.604 176.094 -0.279 0.000 1.052 85 V CA -1.092 60.995 62.300 -0.354 0.000 0.885 85 V CB 2.051 33.433 31.823 -0.735 0.000 0.999 85 V HN 0.431 nan 8.190 nan 0.000 0.424 86 L N 6.680 127.767 121.223 -0.227 0.000 2.294 86 L HA 0.614 4.953 4.340 -0.002 0.000 0.283 86 L C -0.566 176.204 176.870 -0.167 0.000 1.015 86 L CA 0.005 54.745 54.840 -0.167 0.000 0.831 86 L CB 0.995 42.959 42.059 -0.159 0.000 1.217 86 L HN 0.419 nan 8.230 nan 0.000 0.420 87 I N 5.597 126.130 120.570 -0.062 0.000 2.416 87 I HA 0.405 4.574 4.170 -0.002 0.000 0.288 87 I C 0.124 176.280 176.117 0.066 0.000 1.051 87 I CA -0.209 61.075 61.300 -0.026 0.000 1.375 87 I CB 0.648 38.635 38.000 -0.023 0.000 1.407 87 I HN 0.569 nan 8.210 nan 0.000 0.516 88 R N 4.295 124.752 120.500 -0.072 0.000 2.532 88 R HA 0.502 4.841 4.340 -0.002 0.000 0.297 88 R C -0.119 176.283 176.300 0.170 0.000 0.984 88 R CA -0.731 55.387 56.100 0.029 0.000 0.884 88 R CB 2.015 32.144 30.300 -0.285 0.000 1.182 88 R HN 0.779 nan 8.270 nan 0.000 0.442 89 G N 2.269 111.237 108.800 0.280 0.000 2.372 89 G HA2 0.453 4.412 3.960 -0.002 0.000 0.283 89 G HA3 0.453 4.412 3.960 -0.002 0.000 0.283 89 G C -0.491 174.573 174.900 0.272 0.000 1.177 89 G CA -0.497 44.750 45.100 0.244 0.000 0.842 89 G HN 0.384 nan 8.290 nan 0.000 0.503 90 L N 2.919 124.285 121.223 0.238 0.000 2.324 90 L HA 0.371 4.710 4.340 -0.002 0.000 0.274 90 L C 0.592 177.520 176.870 0.097 0.000 1.012 90 L CA -0.605 54.359 54.840 0.206 0.000 0.859 90 L CB 0.955 43.147 42.059 0.222 0.000 1.224 90 L HN 0.528 nan 8.230 nan 0.000 0.429 91 R N 1.185 121.721 120.500 0.061 0.000 2.577 91 R HA 0.365 4.704 4.340 -0.002 0.000 0.269 91 R C 1.159 177.390 176.300 -0.115 0.000 1.084 91 R CA 0.153 56.228 56.100 -0.042 0.000 1.163 91 R CB 1.028 31.301 30.300 -0.046 0.000 1.100 91 R HN 0.702 nan 8.270 nan 0.000 0.547 92 A N 1.211 123.852 122.820 -0.298 0.000 2.015 92 A HA -0.089 4.230 4.320 -0.002 0.000 0.219 92 A C 1.395 178.851 177.584 -0.213 0.000 1.163 92 A CA 1.401 53.237 52.037 -0.335 0.000 0.646 92 A CB -0.227 18.355 19.000 -0.696 0.000 0.806 92 A HN 0.488 nan 8.150 nan 0.000 0.448 93 V N -3.334 116.462 119.914 -0.197 0.000 3.110 93 V HA 0.685 4.804 4.120 -0.002 0.000 0.368 93 V C 0.562 176.658 176.094 0.003 0.000 1.332 93 V CA -0.498 61.775 62.300 -0.044 0.000 1.287 93 V CB -1.211 30.620 31.823 0.013 0.000 1.277 93 V HN 0.514 nan 8.190 nan 0.000 0.502 94 A N 0.482 123.314 122.820 0.019 0.000 2.322 94 A HA 0.521 4.839 4.320 -0.002 0.000 0.269 94 A C 0.160 177.816 177.584 0.120 0.000 1.094 94 A CA -0.194 51.892 52.037 0.082 0.000 0.807 94 A CB 0.642 19.717 19.000 0.125 0.000 1.047 94 A HN 0.458 nan 8.150 nan 0.000 0.487 95 D N 1.588 122.070 120.400 0.136 0.000 2.517 95 D HA 0.129 4.768 4.640 -0.002 0.000 0.220 95 D C 0.537 176.972 176.300 0.223 0.000 1.158 95 D CA -0.356 53.738 54.000 0.157 0.000 0.992 95 D CB -0.443 40.423 40.800 0.110 0.000 1.058 95 D HN 0.377 nan 8.370 nan 0.000 0.516 96 F N 2.957 122.937 119.950 0.050 0.000 2.095 96 F HA -0.210 4.316 4.527 -0.002 0.000 0.298 96 F C 2.090 177.908 175.800 0.031 0.000 1.104 96 F CA 2.167 60.171 58.000 0.006 0.000 1.232 96 F CB 0.007 38.985 39.000 -0.037 0.000 0.987 96 F HN 0.486 nan 8.300 nan 0.000 0.475 97 E N -1.155 119.114 120.200 0.115 0.000 2.118 97 E HA -0.348 4.000 4.350 -0.002 0.000 0.195 97 E C 2.147 178.748 176.600 0.001 0.000 0.992 97 E CA 1.953 58.373 56.400 0.033 0.000 0.804 97 E CB -1.419 28.341 29.700 0.099 0.000 0.741 97 E HN 0.637 nan 8.360 nan 0.000 0.458 98 Y N 1.399 121.679 120.300 -0.034 0.000 2.220 98 Y HA -0.098 4.450 4.550 -0.002 0.000 0.291 98 Y C 2.055 177.934 175.900 -0.034 0.000 1.129 98 Y CA 1.735 59.825 58.100 -0.017 0.000 1.161 98 Y CB 0.173 38.641 38.460 0.013 0.000 0.997 98 Y HN -0.045 nan 8.280 nan 0.000 0.522 99 E N 0.183 120.341 120.200 -0.069 0.000 2.110 99 E HA -0.217 4.132 4.350 -0.002 0.000 0.193 99 E C 2.171 178.644 176.600 -0.211 0.000 0.988 99 E CA 1.579 57.918 56.400 -0.102 0.000 0.804 99 E CB -0.336 29.325 29.700 -0.065 0.000 0.745 99 E HN 0.636 nan 8.360 nan 0.000 0.458 100 M N 0.303 119.684 119.600 -0.365 0.000 2.099 100 M HA -0.192 4.287 4.480 -0.002 0.000 0.262 100 M C 2.539 178.797 176.300 -0.070 0.000 1.067 100 M CA 1.437 56.583 55.300 -0.256 0.000 1.124 100 M CB -0.344 32.103 32.600 -0.255 0.000 1.353 100 M HN 0.051 nan 8.290 nan 0.000 0.410 101 Q N 0.681 120.404 119.800 -0.127 0.000 2.030 101 Q HA -0.241 4.097 4.340 -0.002 0.000 0.204 101 Q C 2.049 177.960 176.000 -0.149 0.000 0.986 101 Q CA 1.666 57.403 55.803 -0.110 0.000 0.843 101 Q CB -0.165 28.473 28.738 -0.166 0.000 0.904 101 Q HN 0.365 nan 8.270 nan 0.000 0.420 102 L N 0.475 121.507 121.223 -0.317 0.000 2.017 102 L HA -0.133 4.206 4.340 -0.002 0.000 0.208 102 L C 2.258 179.063 176.870 -0.109 0.000 1.073 102 L CA 2.273 56.956 54.840 -0.261 0.000 0.745 102 L CB -0.897 40.941 42.059 -0.369 0.000 0.894 102 L HN 0.303 nan 8.230 nan 0.000 0.432 103 A N -1.601 121.167 122.820 -0.086 0.000 1.902 103 A HA -0.274 4.045 4.320 -0.002 0.000 0.217 103 A C 2.142 179.655 177.584 -0.119 0.000 1.181 103 A CA 1.987 53.972 52.037 -0.086 0.000 0.623 103 A CB -1.038 17.946 19.000 -0.026 0.000 0.818 103 A HN 0.680 nan 8.150 nan 0.000 0.443 104 H N -2.336 116.721 119.070 -0.021 0.000 2.428 104 H HA -0.046 4.508 4.556 -0.002 0.000 0.296 104 H C 2.007 177.344 175.328 0.015 0.000 1.062 104 H CA 1.700 57.745 56.048 -0.005 0.000 1.350 104 H CB -0.042 29.705 29.762 -0.025 0.000 1.403 104 H HN 0.507 nan 8.280 nan 0.000 0.533 105 M N 0.574 120.234 119.600 0.100 0.000 2.132 105 M HA -0.120 4.359 4.480 -0.002 0.000 0.263 105 M C 1.458 177.820 176.300 0.103 0.000 1.065 105 M CA 1.470 56.824 55.300 0.090 0.000 1.122 105 M CB -0.120 32.498 32.600 0.030 0.000 1.365 105 M HN 0.100 nan 8.290 nan 0.000 0.411 106 N N 0.033 118.755 118.700 0.036 0.000 2.223 106 N HA -0.157 4.582 4.740 -0.002 0.000 0.185 106 N C 1.881 177.394 175.510 0.005 0.000 1.016 106 N CA 1.154 54.210 53.050 0.009 0.000 0.863 106 N CB -0.458 38.011 38.487 -0.031 0.000 0.983 106 N HN 0.495 nan 8.380 nan 0.000 0.429 107 R N -0.054 120.460 120.500 0.022 0.000 2.115 107 R HA -0.119 4.220 4.340 -0.002 0.000 0.226 107 R C 2.175 178.505 176.300 0.051 0.000 1.100 107 R CA 1.122 57.235 56.100 0.021 0.000 0.980 107 R CB -0.160 30.158 30.300 0.030 0.000 0.875 107 R HN 0.324 nan 8.270 nan 0.000 0.445 108 H N 0.240 119.322 119.070 0.020 0.000 2.326 108 H HA -0.036 4.519 4.556 -0.002 0.000 0.301 108 H C 1.811 177.143 175.328 0.006 0.000 1.081 108 H CA 1.951 58.010 56.048 0.018 0.000 1.334 108 H CB -0.190 29.585 29.762 0.022 0.000 1.385 108 H HN 0.163 nan 8.280 nan 0.000 0.504 109 L N -0.793 120.342 121.223 -0.146 0.000 2.056 109 L HA -0.043 4.295 4.340 -0.002 0.000 0.207 109 L C 1.208 177.988 176.870 -0.149 0.000 1.078 109 L CA 1.191 55.923 54.840 -0.179 0.000 0.749 109 L CB 0.006 42.055 42.059 -0.017 0.000 0.901 109 L HN 0.383 nan 8.230 nan 0.000 0.433 110 M N 0.168 119.710 119.600 -0.096 0.000 2.060 110 M HA 0.217 4.696 4.480 -0.002 0.000 0.231 110 M C -2.105 174.156 176.300 -0.066 0.000 0.936 110 M CA -1.463 53.787 55.300 -0.083 0.000 0.981 110 M CB 1.578 34.133 32.600 -0.075 0.000 2.216 110 M HN -0.267 nan 8.290 nan 0.000 0.399 111 P HA -0.194 nan 4.420 nan 0.000 0.221 111 P C 0.553 177.829 177.300 -0.040 0.000 1.145 111 P CA 1.411 64.488 63.100 -0.038 0.000 0.795 111 P CB -0.105 31.578 31.700 -0.029 0.000 0.775 112 E N -0.470 119.702 120.200 -0.047 0.000 2.511 112 E HA -0.028 4.321 4.350 -0.002 0.000 0.196 112 E C 0.584 177.146 176.600 -0.063 0.000 1.066 112 E CA 0.043 56.414 56.400 -0.047 0.000 0.871 112 E CB -0.356 29.319 29.700 -0.043 0.000 0.863 112 E HN 0.319 nan 8.360 nan 0.000 0.520 113 L N 2.423 123.603 121.223 -0.073 0.000 2.262 113 L HA 0.287 4.626 4.340 -0.002 0.000 0.288 113 L C -0.694 176.119 176.870 -0.096 0.000 1.035 113 L CA -0.504 54.279 54.840 -0.095 0.000 0.820 113 L CB 1.369 43.368 42.059 -0.099 0.000 1.204 113 L HN -0.071 nan 8.230 nan 0.000 0.424 114 E N 2.624 122.758 120.200 -0.109 0.000 2.146 114 E HA 0.200 4.548 4.350 -0.002 0.000 0.282 114 E C -0.659 175.856 176.600 -0.141 0.000 0.989 114 E CA -0.152 56.188 56.400 -0.100 0.000 0.799 114 E CB 1.287 30.942 29.700 -0.075 0.000 1.088 114 E HN 0.442 nan 8.360 nan 0.000 0.397 115 S N 2.829 118.439 115.700 -0.151 0.000 2.488 115 S HA 0.256 4.725 4.470 -0.002 0.000 0.278 115 S C -0.656 173.779 174.600 -0.275 0.000 1.259 115 S CA -0.548 57.489 58.200 -0.271 0.000 1.061 115 S CB 0.515 63.532 63.200 -0.306 0.000 0.910 115 S HN 0.360 nan 8.310 nan 0.000 0.491 116 V N 5.368 125.082 119.914 -0.333 0.000 2.409 116 V HA 0.426 4.545 4.120 -0.002 0.000 0.291 116 V C -0.864 175.067 176.094 -0.272 0.000 1.020 116 V CA -0.630 61.575 62.300 -0.160 0.000 0.848 116 V CB 0.923 32.748 31.823 0.004 0.000 0.990 116 V HN 0.742 nan 8.190 nan 0.000 0.430 117 F N 5.526 125.518 119.950 0.070 0.000 2.405 117 F HA 0.592 5.118 4.527 -0.002 0.000 0.355 117 F C 0.203 176.047 175.800 0.073 0.000 1.121 117 F CA -0.365 57.681 58.000 0.078 0.000 1.112 117 F CB 1.065 40.121 39.000 0.093 0.000 1.126 117 F HN 0.177 nan 8.300 nan 0.000 0.481 118 L N 4.053 125.397 121.223 0.201 0.000 2.330 118 L HA 0.585 4.923 4.340 -0.002 0.000 0.271 118 L C -0.405 176.544 176.870 0.133 0.000 1.013 118 L CA -0.928 53.988 54.840 0.128 0.000 0.816 118 L CB 2.139 44.230 42.059 0.052 0.000 1.287 118 L HN 0.613 nan 8.230 nan 0.000 0.435 119 M N 4.595 124.253 119.600 0.097 0.000 2.227 119 M HA 0.454 4.933 4.480 -0.002 0.000 0.335 119 M C -2.423 173.925 176.300 0.081 0.000 1.053 119 M CA -1.640 53.710 55.300 0.083 0.000 0.973 119 M CB 2.184 34.819 32.600 0.058 0.000 1.623 119 M HN 0.275 nan 8.290 nan 0.000 0.434 120 P HA 0.152 nan 4.420 nan 0.000 0.277 120 P C -0.738 176.636 177.300 0.122 0.000 1.271 120 P CA -0.382 62.808 63.100 0.151 0.000 0.795 120 P CB 0.862 32.685 31.700 0.205 0.000 1.101 121 S N -0.384 115.413 115.700 0.161 0.000 2.573 121 S HA 0.019 4.488 4.470 -0.002 0.000 0.277 121 S C 1.393 175.976 174.600 -0.030 0.000 1.346 121 S CA -0.180 58.042 58.200 0.037 0.000 1.034 121 S CB -0.107 63.081 63.200 -0.019 0.000 0.879 121 S HN 0.313 nan 8.310 nan 0.000 0.528 122 K N 1.583 121.960 120.400 -0.038 0.000 2.160 122 K HA -0.186 4.132 4.320 -0.002 0.000 0.206 122 K C 1.903 178.493 176.600 -0.016 0.000 1.047 122 K CA 1.757 58.053 56.287 0.014 0.000 0.930 122 K CB -0.198 32.325 32.500 0.039 0.000 0.720 122 K HN 0.697 nan 8.250 nan 0.000 0.450 123 E N 0.089 120.127 120.200 -0.269 0.000 2.118 123 E HA -0.186 4.163 4.350 -0.002 0.000 0.195 123 E C 0.685 176.988 176.600 -0.494 0.000 0.992 123 E CA 1.453 57.504 56.400 -0.581 0.000 0.804 123 E CB -0.032 28.956 29.700 -1.187 0.000 0.741 123 E HN 0.432 nan 8.360 nan 0.000 0.458 124 W N -1.195 120.206 121.300 0.169 0.000 2.991 124 W HA 0.388 5.046 4.660 -0.002 0.000 0.391 124 W C 1.773 178.332 176.519 0.066 0.000 1.054 124 W CA -0.291 57.140 57.345 0.142 0.000 1.856 124 W CB 0.158 29.668 29.460 0.083 0.000 1.132 124 W HN -0.110 nan 8.180 nan 0.000 0.601 125 S N 0.242 116.030 115.700 0.146 0.000 2.561 125 S HA 0.004 4.473 4.470 -0.002 0.000 0.225 125 S C 0.637 174.983 174.600 -0.422 0.000 0.977 125 S CA 0.743 58.850 58.200 -0.155 0.000 0.926 125 S CB -0.246 62.749 63.200 -0.342 0.000 0.769 125 S HN 0.263 nan 8.310 nan 0.000 0.533 126 F N 1.453 121.456 119.950 0.087 0.000 2.764 126 F HA 0.468 4.994 4.527 -0.002 0.000 0.310 126 F C 0.234 176.038 175.800 0.006 0.000 1.124 126 F CA -0.800 57.227 58.000 0.046 0.000 1.252 126 F CB 0.315 39.340 39.000 0.041 0.000 1.010 126 F HN 0.126 nan 8.300 nan 0.000 0.518 127 I N -2.169 118.467 120.570 0.109 0.000 3.206 127 I HA 0.935 5.103 4.170 -0.002 0.000 0.313 127 I C -0.339 175.749 176.117 -0.049 0.000 1.103 127 I CA -0.975 60.305 61.300 -0.034 0.000 0.985 127 I CB 2.391 40.281 38.000 -0.183 0.000 1.240 127 I HN -0.102 nan 8.210 nan 0.000 0.464 128 S N 0.760 116.404 115.700 -0.092 0.000 2.565 128 S HA 0.362 4.831 4.470 -0.002 0.000 0.269 128 S C 0.070 174.634 174.600 -0.061 0.000 1.153 128 S CA -0.363 57.793 58.200 -0.072 0.000 0.835 128 S CB 1.386 64.564 63.200 -0.037 0.000 1.122 128 S HN 0.659 nan 8.310 nan 0.000 0.462 129 S N 1.531 117.218 115.700 -0.022 0.000 2.370 129 S HA -0.147 4.322 4.470 -0.002 0.000 0.226 129 S C 2.236 176.857 174.600 0.034 0.000 1.033 129 S CA 2.020 60.241 58.200 0.035 0.000 1.011 129 S CB -0.754 62.502 63.200 0.095 0.000 0.852 129 S HN 1.025 nan 8.310 nan 0.000 0.457 130 S N 1.831 117.540 115.700 0.016 0.000 2.368 130 S HA 0.013 4.482 4.470 -0.002 0.000 0.225 130 S C 1.829 176.440 174.600 0.019 0.000 1.030 130 S CA 0.751 58.962 58.200 0.018 0.000 0.999 130 S CB -0.707 62.494 63.200 0.002 0.000 0.844 130 S HN 0.434 nan 8.310 nan 0.000 0.459 131 L N 1.167 122.388 121.223 -0.004 0.000 2.027 131 L HA -0.038 4.301 4.340 -0.002 0.000 0.206 131 L C 2.591 179.459 176.870 -0.004 0.000 1.074 131 L CA 1.418 56.252 54.840 -0.010 0.000 0.745 131 L CB -0.546 41.486 42.059 -0.044 0.000 0.898 131 L HN 0.279 nan 8.230 nan 0.000 0.433 132 V N 0.316 120.215 119.914 -0.025 0.000 2.287 132 V HA -0.332 3.786 4.120 -0.002 0.000 0.248 132 V C 2.536 178.678 176.094 0.080 0.000 1.053 132 V CA 1.932 64.240 62.300 0.013 0.000 1.027 132 V CB -0.495 31.343 31.823 0.024 0.000 0.646 132 V HN 0.451 nan 8.190 nan 0.000 0.447 133 K N -0.451 119.996 120.400 0.078 0.000 2.026 133 K HA -0.211 4.108 4.320 -0.002 0.000 0.208 133 K C 2.316 178.958 176.600 0.070 0.000 1.048 133 K CA 1.467 57.803 56.287 0.082 0.000 0.929 133 K CB -0.279 32.265 32.500 0.072 0.000 0.713 133 K HN 0.399 nan 8.250 nan 0.000 0.439 134 E N 1.262 121.515 120.200 0.088 0.000 2.058 134 E HA -0.170 4.179 4.350 -0.002 0.000 0.194 134 E C 1.979 178.723 176.600 0.241 0.000 0.997 134 E CA 1.298 57.798 56.400 0.167 0.000 0.801 134 E CB -0.077 29.709 29.700 0.142 0.000 0.746 134 E HN 0.029 nan 8.360 nan 0.000 0.450 135 V N 1.554 121.561 119.914 0.155 0.000 2.295 135 V HA -0.250 3.869 4.120 -0.002 0.000 0.246 135 V C 2.690 178.874 176.094 0.150 0.000 1.049 135 V CA 1.917 64.311 62.300 0.157 0.000 1.024 135 V CB -0.996 30.900 31.823 0.122 0.000 0.648 135 V HN 0.401 nan 8.190 nan 0.000 0.447 136 A N -0.233 122.661 122.820 0.122 0.000 1.902 136 A HA -0.228 4.091 4.320 -0.002 0.000 0.217 136 A C 2.349 179.952 177.584 0.032 0.000 1.181 136 A CA 1.780 53.877 52.037 0.100 0.000 0.623 136 A CB -0.526 18.542 19.000 0.113 0.000 0.818 136 A HN 0.488 nan 8.150 nan 0.000 0.443 137 R N -1.148 119.332 120.500 -0.033 0.000 2.193 137 R HA -0.072 4.267 4.340 -0.002 0.000 0.229 137 R C 0.616 176.720 176.300 -0.327 0.000 1.110 137 R CA 1.147 57.130 56.100 -0.196 0.000 0.988 137 R CB -0.182 29.945 30.300 -0.288 0.000 0.871 137 R HN 0.626 nan 8.270 nan 0.000 0.458 138 H N 0.364 119.451 119.070 0.028 0.000 2.488 138 H HA 0.157 4.712 4.556 -0.002 0.000 0.294 138 H C -0.128 175.220 175.328 0.033 0.000 1.088 138 H CA 0.051 56.114 56.048 0.025 0.000 1.086 138 H CB 0.400 30.175 29.762 0.023 0.000 1.569 138 H HN 0.215 nan 8.280 nan 0.000 0.548 139 Q N -0.610 119.243 119.800 0.088 0.000 2.493 139 Q HA -0.105 4.234 4.340 -0.002 0.000 0.278 139 Q C 0.376 176.433 176.000 0.096 0.000 1.198 139 Q CA 0.603 56.454 55.803 0.079 0.000 0.880 139 Q CB -1.625 27.153 28.738 0.068 0.000 1.260 139 Q HN 0.553 nan 8.270 nan 0.000 0.470 140 G N 0.289 109.159 108.800 0.116 0.000 2.417 140 G HA2 0.445 4.404 3.960 -0.002 0.000 0.334 140 G HA3 0.445 4.404 3.960 -0.002 0.000 0.334 140 G C -1.046 173.941 174.900 0.145 0.000 1.150 140 G CA -0.435 44.740 45.100 0.125 0.000 0.923 140 G HN 0.109 nan 8.290 nan 0.000 0.485 141 D N 0.539 121.027 120.400 0.146 0.000 2.336 141 D HA 0.201 4.840 4.640 -0.002 0.000 0.249 141 D C 1.101 177.537 176.300 0.227 0.000 1.213 141 D CA -0.332 53.763 54.000 0.158 0.000 0.870 141 D CB 1.360 42.224 40.800 0.107 0.000 1.076 141 D HN 0.272 nan 8.370 nan 0.000 0.483 142 V N 1.022 121.093 119.914 0.263 0.000 3.276 142 V HA 0.147 4.265 4.120 -0.002 0.000 0.319 142 V C 1.600 177.852 176.094 0.264 0.000 1.427 142 V CA -0.081 62.462 62.300 0.406 0.000 1.102 142 V CB -0.173 31.894 31.823 0.406 0.000 1.020 142 V HN 0.418 nan 8.190 nan 0.000 0.456 143 T N 0.973 115.579 114.554 0.087 0.000 2.653 143 T HA -0.307 4.042 4.350 -0.002 0.000 0.268 143 T C 1.666 176.289 174.700 -0.128 0.000 1.035 143 T CA 2.986 64.989 62.100 -0.162 0.000 1.154 143 T CB -0.535 68.139 68.868 -0.324 0.000 0.862 143 T HN 0.824 nan 8.240 nan 0.000 0.441 144 H N 0.445 119.352 119.070 -0.272 0.000 2.457 144 H HA -0.030 4.525 4.556 -0.002 0.000 0.297 144 H C 1.243 176.394 175.328 -0.295 0.000 1.092 144 H CA 1.265 57.098 56.048 -0.359 0.000 1.309 144 H CB -0.481 28.932 29.762 -0.583 0.000 1.382 144 H HN 0.512 nan 8.280 nan 0.000 0.535 145 F N -0.528 119.449 119.950 0.044 0.000 2.727 145 F HA 0.257 4.783 4.527 -0.002 0.000 0.302 145 F C 0.036 175.703 175.800 -0.222 0.000 1.097 145 F CA -0.196 57.752 58.000 -0.086 0.000 1.330 145 F CB 0.436 39.480 39.000 0.073 0.000 1.084 145 F HN -0.057 nan 8.300 nan 0.000 0.578 146 L N -0.299 120.914 121.223 -0.017 0.000 2.354 146 L HA 0.543 4.882 4.340 -0.002 0.000 0.264 146 L C -2.599 174.238 176.870 -0.055 0.000 1.008 146 L CA -2.451 52.376 54.840 -0.021 0.000 0.819 146 L CB 1.748 43.863 42.059 0.093 0.000 1.339 146 L HN -0.338 nan 8.230 nan 0.000 0.420 147 P HA 0.053 nan 4.420 nan 0.000 0.272 147 P C 0.200 177.513 177.300 0.020 0.000 1.223 147 P CA -0.271 62.811 63.100 -0.031 0.000 0.784 147 P CB 0.860 32.547 31.700 -0.021 0.000 0.923 148 E N 3.036 123.249 120.200 0.022 0.000 2.070 148 E HA -0.304 4.044 4.350 -0.002 0.000 0.197 148 E C 1.540 178.198 176.600 0.097 0.000 1.004 148 E CA 2.202 58.646 56.400 0.073 0.000 0.805 148 E CB -0.742 28.986 29.700 0.047 0.000 0.744 148 E HN 0.466 nan 8.360 nan 0.000 0.451 149 N N 0.241 118.969 118.700 0.047 0.000 2.166 149 N HA -0.151 4.587 4.740 -0.002 0.000 0.186 149 N C 1.838 177.361 175.510 0.022 0.000 1.019 149 N CA 1.961 55.028 53.050 0.029 0.000 0.856 149 N CB -0.630 37.860 38.487 0.005 0.000 0.993 149 N HN 0.223 nan 8.380 nan 0.000 0.426 150 V N 1.129 121.053 119.914 0.016 0.000 2.427 150 V HA -0.192 3.926 4.120 -0.002 0.000 0.248 150 V C 2.599 178.743 176.094 0.083 0.000 1.051 150 V CA 1.951 64.243 62.300 -0.013 0.000 1.048 150 V CB -1.101 30.703 31.823 -0.031 0.000 0.666 150 V HN 0.439 nan 8.190 nan 0.000 0.456 151 H N 0.777 119.866 119.070 0.031 0.000 2.290 151 H HA -0.201 4.354 4.556 -0.002 0.000 0.298 151 H C 2.324 177.695 175.328 0.072 0.000 1.087 151 H CA 2.395 58.479 56.048 0.061 0.000 1.291 151 H CB -0.180 29.610 29.762 0.046 0.000 1.369 151 H HN 0.463 nan 8.280 nan 0.000 0.492 152 Q N -0.360 119.398 119.800 -0.068 0.000 2.096 152 Q HA -0.131 4.208 4.340 -0.002 0.000 0.204 152 Q C 2.569 178.543 176.000 -0.044 0.000 0.982 152 Q CA 1.389 57.122 55.803 -0.116 0.000 0.850 152 Q CB -0.206 28.525 28.738 -0.012 0.000 0.901 152 Q HN 0.634 nan 8.270 nan 0.000 0.422 153 A N 0.705 123.548 122.820 0.037 0.000 1.933 153 A HA -0.169 4.150 4.320 -0.002 0.000 0.218 153 A C 2.017 179.745 177.584 0.239 0.000 1.175 153 A CA 1.091 53.212 52.037 0.139 0.000 0.628 153 A CB -0.561 18.525 19.000 0.143 0.000 0.814 153 A HN 0.349 nan 8.150 nan 0.000 0.444 154 L N -0.410 120.958 121.223 0.241 0.000 2.046 154 L HA -0.122 4.217 4.340 -0.002 0.000 0.208 154 L C 2.444 179.352 176.870 0.062 0.000 1.077 154 L CA 2.075 57.072 54.840 0.262 0.000 0.747 154 L CB -0.569 41.639 42.059 0.249 0.000 0.896 154 L HN 0.442 nan 8.230 nan 0.000 0.432 155 M N -1.089 118.490 119.600 -0.034 0.000 2.159 155 M HA -0.177 4.302 4.480 -0.002 0.000 0.263 155 M C 2.270 178.546 176.300 -0.039 0.000 1.063 155 M CA 1.725 56.985 55.300 -0.067 0.000 1.110 155 M CB -0.633 31.874 32.600 -0.154 0.000 1.374 155 M HN 0.442 nan 8.290 nan 0.000 0.411 156 A N 0.122 122.929 122.820 -0.022 0.000 1.902 156 A HA -0.141 4.177 4.320 -0.002 0.000 0.217 156 A C 2.213 179.777 177.584 -0.033 0.000 1.181 156 A CA 1.406 53.434 52.037 -0.015 0.000 0.623 156 A CB -0.428 18.577 19.000 0.008 0.000 0.818 156 A HN 0.224 nan 8.150 nan 0.000 0.443 157 K N -0.222 120.151 120.400 -0.046 0.000 2.057 157 K HA -0.008 4.311 4.320 -0.002 0.000 0.207 157 K C 1.648 178.173 176.600 -0.126 0.000 1.049 157 K CA 1.214 57.417 56.287 -0.140 0.000 0.931 157 K CB -0.454 31.851 32.500 -0.325 0.000 0.714 157 K HN 0.569 nan 8.250 nan 0.000 0.440 158 L N 0.183 121.354 121.223 -0.088 0.000 2.558 158 L HA 0.107 4.446 4.340 -0.002 0.000 0.225 158 L C 1.159 177.996 176.870 -0.055 0.000 1.128 158 L CA -0.301 54.494 54.840 -0.075 0.000 0.868 158 L CB -0.113 41.913 42.059 -0.055 0.000 1.006 158 L HN -0.050 nan 8.230 nan 0.000 0.454 159 A N 0.000 122.792 122.820 -0.046 0.000 2.254 159 A HA 0.000 4.319 4.320 -0.002 0.000 0.244 159 A CA 0.000 52.017 52.037 -0.034 0.000 0.836 159 A CB 0.000 18.984 19.000 -0.027 0.000 0.831 159 A HN 0.000 nan 8.150 nan 0.000 0.486