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 2fzf_1_B DATA FIRST_RESID 10 DATA SEQUENCE GLPIEKMADF SLEELLGMAI KAEIGAREFY KSLAEKIKIE ALKEKINWLA DATA SEQUENCE EEEKKHEALL RKLYSQMFPG KEVVFPKEHI GPELQPVARE LEKVQDIIDL DATA SEQUENCE IRWAMKAEEI AAEFYLKLEE MVKEEEKKRL MRYLADMERG HYYTLRAEYE DATA SEQUENCE LLLNWEMY 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 10 G HA2 0.000 nan 3.960 nan 0.000 0.244 10 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 10 G C 0.000 174.866 174.900 -0.057 0.000 0.946 10 G CA 0.000 45.070 45.100 -0.050 0.000 0.502 11 L N 1.971 123.136 121.223 -0.096 0.000 2.418 11 L HA 0.409 4.748 4.340 -0.001 0.000 0.265 11 L C -1.559 175.317 176.870 0.010 0.000 1.143 11 L CA -1.655 53.169 54.840 -0.027 0.000 0.809 11 L CB 1.181 43.236 42.059 -0.007 0.000 1.124 11 L HN 0.336 nan 8.230 nan 0.000 0.456 12 P HA -0.022 nan 4.420 nan 0.000 0.269 12 P C 0.704 178.023 177.300 0.031 0.000 1.215 12 P CA -0.251 62.864 63.100 0.026 0.000 0.780 12 P CB 1.133 32.846 31.700 0.022 0.000 0.898 13 I N 1.490 122.075 120.570 0.025 0.000 2.454 13 I HA -0.232 3.937 4.170 -0.001 0.000 0.254 13 I C 2.197 178.316 176.117 0.004 0.000 1.156 13 I CA 1.571 62.883 61.300 0.020 0.000 1.433 13 I CB -0.853 37.152 38.000 0.009 0.000 1.082 13 I HN 0.398 nan 8.210 nan 0.000 0.432 14 E N 1.700 121.906 120.200 0.009 0.000 2.209 14 E HA -0.251 4.098 4.350 -0.001 0.000 0.196 14 E C 1.768 178.384 176.600 0.026 0.000 0.993 14 E CA 1.407 57.812 56.400 0.009 0.000 0.819 14 E CB -0.378 29.327 29.700 0.009 0.000 0.745 14 E HN 0.613 nan 8.360 nan 0.000 0.477 15 K N -0.285 120.147 120.400 0.053 0.000 2.596 15 K HA 0.119 4.438 4.320 -0.001 0.000 0.211 15 K C 1.099 177.811 176.600 0.188 0.000 1.046 15 K CA 0.001 56.349 56.287 0.102 0.000 1.202 15 K CB -0.036 32.535 32.500 0.118 0.000 0.925 15 K HN 0.140 nan 8.250 nan 0.000 0.486 16 M N 0.371 120.034 119.600 0.104 0.000 2.394 16 M HA -0.001 4.479 4.480 -0.001 0.000 0.264 16 M C 2.087 178.476 176.300 0.147 0.000 1.073 16 M CA 1.082 56.441 55.300 0.099 0.000 1.111 16 M CB -0.047 32.488 32.600 -0.108 0.000 1.401 16 M HN 0.462 nan 8.290 nan 0.000 0.448 17 A N 0.223 123.094 122.820 0.086 0.000 2.125 17 A HA -0.138 4.182 4.320 -0.001 0.000 0.219 17 A C 1.320 178.940 177.584 0.060 0.000 1.156 17 A CA 1.414 53.484 52.037 0.055 0.000 0.671 17 A CB -0.439 18.575 19.000 0.024 0.000 0.794 17 A HN 0.373 nan 8.150 nan 0.000 0.459 18 D N -1.639 118.817 120.400 0.093 0.000 2.350 18 D HA 0.200 4.840 4.640 -0.001 0.000 0.213 18 D C -0.344 175.834 176.300 -0.203 0.000 1.031 18 D CA 0.314 54.284 54.000 -0.050 0.000 0.861 18 D CB 0.059 40.800 40.800 -0.099 0.000 0.926 18 D HN 0.394 nan 8.370 nan 0.000 0.520 19 F N 0.698 120.653 119.950 0.009 0.000 2.523 19 F HA 0.280 4.807 4.527 -0.001 0.000 0.329 19 F C 1.091 176.907 175.800 0.027 0.000 1.061 19 F CA -1.240 56.774 58.000 0.025 0.000 0.967 19 F CB 1.247 40.275 39.000 0.046 0.000 1.218 19 F HN -0.338 nan 8.300 nan 0.000 0.480 20 S N 1.599 117.423 115.700 0.206 0.000 2.632 20 S HA 0.225 4.694 4.470 -0.001 0.000 0.267 20 S C 0.854 175.562 174.600 0.181 0.000 1.276 20 S CA -0.691 57.595 58.200 0.144 0.000 0.998 20 S CB 1.045 64.302 63.200 0.094 0.000 0.953 20 S HN 0.705 nan 8.310 nan 0.000 0.547 21 L N 1.536 122.857 121.223 0.164 0.000 2.079 21 L HA -0.131 4.209 4.340 -0.001 0.000 0.210 21 L C 2.666 179.695 176.870 0.265 0.000 1.081 21 L CA 2.365 57.322 54.840 0.195 0.000 0.752 21 L CB -1.126 41.045 42.059 0.188 0.000 0.896 21 L HN 0.975 nan 8.230 nan 0.000 0.433 22 E N -1.097 119.236 120.200 0.221 0.000 2.106 22 E HA -0.249 4.100 4.350 -0.001 0.000 0.192 22 E C 1.739 178.464 176.600 0.209 0.000 0.984 22 E CA 1.516 57.970 56.400 0.090 0.000 0.806 22 E CB -0.568 28.797 29.700 -0.558 0.000 0.750 22 E HN 0.667 nan 8.360 nan 0.000 0.458 23 E N 1.066 121.379 120.200 0.189 0.000 2.107 23 E HA -0.063 4.286 4.350 -0.001 0.000 0.191 23 E C 2.308 179.052 176.600 0.240 0.000 0.982 23 E CA 0.685 57.224 56.400 0.231 0.000 0.809 23 E CB -0.092 29.796 29.700 0.313 0.000 0.756 23 E HN 0.260 nan 8.360 nan 0.000 0.459 24 L N 0.678 122.053 121.223 0.253 0.000 2.141 24 L HA -0.167 4.172 4.340 -0.001 0.000 0.209 24 L C 2.301 179.402 176.870 0.385 0.000 1.094 24 L CA 0.788 55.801 54.840 0.288 0.000 0.763 24 L CB -0.213 41.951 42.059 0.174 0.000 0.908 24 L HN 0.176 nan 8.230 nan 0.000 0.437 25 L N -0.990 120.454 121.223 0.369 0.000 2.095 25 L HA -0.038 4.301 4.340 -0.001 0.000 0.204 25 L C 2.594 179.678 176.870 0.356 0.000 1.080 25 L CA 1.155 56.247 54.840 0.420 0.000 0.759 25 L CB -0.959 41.430 42.059 0.550 0.000 0.914 25 L HN 0.264 nan 8.230 nan 0.000 0.439 26 G N -0.677 108.319 108.800 0.328 0.000 2.471 26 G HA2 -0.233 3.726 3.960 -0.001 0.000 0.219 26 G HA3 -0.233 3.726 3.960 -0.001 0.000 0.219 26 G C 1.619 176.664 174.900 0.242 0.000 1.125 26 G CA 0.319 45.571 45.100 0.253 0.000 0.775 26 G HN 0.190 nan 8.290 nan 0.000 0.548 27 M N 0.506 120.198 119.600 0.153 0.000 2.156 27 M HA 0.170 4.650 4.480 -0.001 0.000 0.264 27 M C 2.805 179.018 176.300 -0.145 0.000 1.067 27 M CA 1.362 56.663 55.300 0.001 0.000 1.131 27 M CB 0.015 32.613 32.600 -0.004 0.000 1.368 27 M HN 0.269 nan 8.290 nan 0.000 0.416 28 A N 0.739 123.503 122.820 -0.093 0.000 1.877 28 A HA -0.148 4.171 4.320 -0.001 0.000 0.216 28 A C 1.933 179.490 177.584 -0.046 0.000 1.186 28 A CA 1.596 53.531 52.037 -0.170 0.000 0.620 28 A CB -0.984 18.081 19.000 0.109 0.000 0.822 28 A HN 0.564 nan 8.150 nan 0.000 0.443 29 I N -0.508 120.092 120.570 0.050 0.000 2.099 29 I HA -0.313 3.856 4.170 -0.001 0.000 0.239 29 I C 2.548 178.578 176.117 -0.145 0.000 1.066 29 I CA 2.071 63.398 61.300 0.046 0.000 1.324 29 I CB -0.318 37.792 38.000 0.185 0.000 1.037 29 I HN 0.372 nan 8.210 nan 0.000 0.401 30 K N 1.171 121.366 120.400 -0.343 0.000 2.020 30 K HA -0.255 4.064 4.320 -0.001 0.000 0.212 30 K C 2.195 178.581 176.600 -0.355 0.000 1.050 30 K CA 1.899 57.837 56.287 -0.582 0.000 0.929 30 K CB -0.260 31.862 32.500 -0.630 0.000 0.714 30 K HN 0.322 nan 8.250 nan 0.000 0.443 31 A N 0.836 123.476 122.820 -0.300 0.000 1.908 31 A HA -0.223 4.096 4.320 -0.001 0.000 0.218 31 A C 2.021 179.490 177.584 -0.191 0.000 1.181 31 A CA 2.079 53.944 52.037 -0.287 0.000 0.627 31 A CB -0.662 18.125 19.000 -0.356 0.000 0.818 31 A HN 0.462 nan 8.150 nan 0.000 0.445 32 E N -0.127 120.007 120.200 -0.111 0.000 2.150 32 E HA -0.073 4.277 4.350 -0.001 0.000 0.193 32 E C 1.693 178.272 176.600 -0.037 0.000 0.985 32 E CA 0.945 57.344 56.400 -0.001 0.000 0.814 32 E CB -0.292 29.465 29.700 0.095 0.000 0.752 32 E HN 0.695 nan 8.360 nan 0.000 0.466 33 I N -0.887 119.622 120.570 -0.102 0.000 2.500 33 I HA -0.072 4.097 4.170 -0.001 0.000 0.252 33 I C 2.198 178.248 176.117 -0.111 0.000 1.142 33 I CA 0.879 62.117 61.300 -0.103 0.000 1.451 33 I CB -0.296 37.608 38.000 -0.159 0.000 1.093 33 I HN 0.176 nan 8.210 nan 0.000 0.430 34 G N 0.619 109.322 108.800 -0.161 0.000 2.402 34 G HA2 -0.203 3.756 3.960 -0.001 0.000 0.216 34 G HA3 -0.203 3.756 3.960 -0.001 0.000 0.216 34 G C 1.864 176.691 174.900 -0.121 0.000 1.162 34 G CA 0.776 45.779 45.100 -0.162 0.000 0.777 34 G HN 0.456 nan 8.290 nan 0.000 0.539 35 A N 0.543 123.276 122.820 -0.144 0.000 1.898 35 A HA 0.013 4.332 4.320 -0.001 0.000 0.216 35 A C 2.373 179.924 177.584 -0.056 0.000 1.181 35 A CA 1.744 53.672 52.037 -0.181 0.000 0.620 35 A CB -0.435 18.471 19.000 -0.157 0.000 0.819 35 A HN 0.250 nan 8.150 nan 0.000 0.442 36 R N 0.783 121.288 120.500 0.007 0.000 2.080 36 R HA -0.211 4.129 4.340 -0.001 0.000 0.236 36 R C 2.080 178.404 176.300 0.040 0.000 1.137 36 R CA 2.279 58.407 56.100 0.047 0.000 0.943 36 R CB -0.587 29.716 30.300 0.006 0.000 0.846 36 R HN 0.847 nan 8.270 nan 0.000 0.431 37 E N -0.957 119.248 120.200 0.010 0.000 2.152 37 E HA -0.167 4.182 4.350 -0.001 0.000 0.192 37 E C 2.017 178.626 176.600 0.014 0.000 0.983 37 E CA 0.801 57.203 56.400 0.003 0.000 0.818 37 E CB -0.715 28.977 29.700 -0.014 0.000 0.758 37 E HN 0.308 nan 8.360 nan 0.000 0.467 38 F N 1.727 121.602 119.950 -0.125 0.000 2.031 38 F HA -0.200 4.327 4.527 -0.000 0.000 0.295 38 F C 1.988 177.753 175.800 -0.058 0.000 1.133 38 F CA 1.568 59.475 58.000 -0.155 0.000 1.188 38 F CB -0.691 38.122 39.000 -0.311 0.000 0.974 38 F HN -0.075 nan 8.300 nan 0.000 0.473 39 Y N 0.283 120.464 120.300 -0.198 0.000 2.256 39 Y HA -0.252 4.296 4.550 -0.002 0.000 0.288 39 Y C 2.695 178.450 175.900 -0.242 0.000 1.155 39 Y CA 1.145 59.070 58.100 -0.291 0.000 1.203 39 Y CB -0.334 38.073 38.460 -0.087 0.000 0.980 39 Y HN 0.100 nan 8.280 nan 0.000 0.530 40 K N 0.649 121.047 120.400 -0.004 0.000 2.001 40 K HA -0.180 4.139 4.320 -0.001 0.000 0.208 40 K C 2.265 178.816 176.600 -0.081 0.000 1.048 40 K CA 1.799 58.066 56.287 -0.034 0.000 0.932 40 K CB -0.308 32.179 32.500 -0.020 0.000 0.715 40 K HN 0.349 nan 8.250 nan 0.000 0.437 41 S N 1.295 116.925 115.700 -0.116 0.000 2.402 41 S HA -0.126 4.344 4.470 -0.001 0.000 0.229 41 S C 2.185 176.680 174.600 -0.176 0.000 1.021 41 S CA 0.705 58.831 58.200 -0.124 0.000 0.974 41 S CB -0.473 62.666 63.200 -0.101 0.000 0.800 41 S HN 0.361 nan 8.310 nan 0.000 0.484 42 L N 1.262 122.301 121.223 -0.307 0.000 2.005 42 L HA -0.019 4.320 4.340 -0.001 0.000 0.207 42 L C 2.933 179.707 176.870 -0.159 0.000 1.072 42 L CA 1.591 56.248 54.840 -0.307 0.000 0.744 42 L CB -0.957 40.800 42.059 -0.503 0.000 0.895 42 L HN 0.458 nan 8.230 nan 0.000 0.433 43 A N -0.589 122.153 122.820 -0.129 0.000 1.978 43 A HA -0.275 4.045 4.320 -0.001 0.000 0.220 43 A C 1.951 179.495 177.584 -0.066 0.000 1.170 43 A CA 1.825 53.812 52.037 -0.082 0.000 0.636 43 A CB -0.519 18.441 19.000 -0.066 0.000 0.810 43 A HN 0.526 nan 8.150 nan 0.000 0.448 44 E N 0.272 120.431 120.200 -0.069 0.000 2.118 44 E HA -0.120 4.229 4.350 -0.001 0.000 0.195 44 E C 0.344 176.915 176.600 -0.048 0.000 0.992 44 E CA 1.239 57.608 56.400 -0.051 0.000 0.804 44 E CB -0.061 29.609 29.700 -0.050 0.000 0.741 44 E HN 0.625 nan 8.360 nan 0.000 0.458 45 K N 0.084 120.450 120.400 -0.056 0.000 2.360 45 K HA 0.239 4.558 4.320 -0.001 0.000 0.235 45 K C -0.176 176.394 176.600 -0.049 0.000 1.077 45 K CA -0.149 56.110 56.287 -0.047 0.000 1.035 45 K CB 1.132 33.606 32.500 -0.044 0.000 1.623 45 K HN 0.018 nan 8.250 nan 0.000 0.462 46 I N 0.515 121.056 120.570 -0.048 0.000 4.079 46 I HA -0.017 4.152 4.170 -0.001 0.000 0.276 46 I C 0.147 176.233 176.117 -0.053 0.000 1.146 46 I CA 0.051 61.319 61.300 -0.053 0.000 1.324 46 I CB 0.117 38.082 38.000 -0.059 0.000 1.638 46 I HN 0.348 nan 8.210 nan 0.000 0.436 47 K N 0.874 121.246 120.400 -0.047 0.000 3.349 47 K HA -0.132 4.187 4.320 -0.001 0.000 0.310 47 K C -0.172 176.394 176.600 -0.057 0.000 1.267 47 K CA 0.757 57.017 56.287 -0.044 0.000 0.920 47 K CB -1.795 30.682 32.500 -0.038 0.000 1.240 47 K HN 0.347 nan 8.250 nan 0.000 0.453 48 I N 2.427 122.956 120.570 -0.069 0.000 2.330 48 I HA 0.048 4.217 4.170 -0.001 0.000 0.286 48 I C 0.734 176.801 176.117 -0.084 0.000 1.025 48 I CA -0.546 60.700 61.300 -0.091 0.000 1.197 48 I CB 0.961 38.890 38.000 -0.118 0.000 1.358 48 I HN 0.122 nan 8.210 nan 0.000 0.467 49 E N 6.553 126.706 120.200 -0.077 0.000 2.214 49 E HA 0.238 4.587 4.350 -0.001 0.000 0.291 49 E C 0.579 177.139 176.600 -0.068 0.000 1.137 49 E CA 0.172 56.536 56.400 -0.059 0.000 1.175 49 E CB 0.157 29.831 29.700 -0.044 0.000 1.071 49 E HN 0.824 nan 8.360 nan 0.000 0.467 50 A N 1.959 124.739 122.820 -0.067 0.000 3.137 50 A HA -0.098 4.221 4.320 -0.001 0.000 0.192 50 A C 1.106 178.669 177.584 -0.035 0.000 1.546 50 A CA 0.174 52.180 52.037 -0.052 0.000 1.366 50 A CB -0.768 18.113 19.000 -0.197 0.000 1.113 50 A HN 0.348 nan 8.150 nan 0.000 0.391 51 L N 1.194 122.373 121.223 -0.074 0.000 2.068 51 L HA 0.231 4.570 4.340 -0.001 0.000 0.204 51 L C 2.073 178.918 176.870 -0.043 0.000 1.076 51 L CA 2.962 57.770 54.840 -0.054 0.000 0.753 51 L CB -0.539 41.474 42.059 -0.076 0.000 0.910 51 L HN 0.474 nan 8.230 nan 0.000 0.439 52 K N -0.309 120.063 120.400 -0.048 0.000 2.113 52 K HA -0.251 4.068 4.320 -0.001 0.000 0.208 52 K C 1.817 178.402 176.600 -0.025 0.000 1.047 52 K CA 2.008 58.270 56.287 -0.041 0.000 0.928 52 K CB -0.090 32.386 32.500 -0.039 0.000 0.716 52 K HN 0.552 nan 8.250 nan 0.000 0.446 53 E N 0.446 120.638 120.200 -0.012 0.000 2.017 53 E HA -0.180 4.169 4.350 -0.001 0.000 0.193 53 E C 2.098 178.714 176.600 0.028 0.000 0.997 53 E CA 1.357 57.763 56.400 0.010 0.000 0.804 53 E CB -0.015 29.687 29.700 0.005 0.000 0.757 53 E HN 0.277 nan 8.360 nan 0.000 0.448 54 K N 0.460 120.868 120.400 0.014 0.000 2.089 54 K HA -0.186 4.133 4.320 -0.001 0.000 0.210 54 K C 2.141 178.717 176.600 -0.041 0.000 1.048 54 K CA 1.197 57.495 56.287 0.018 0.000 0.926 54 K CB -0.167 32.337 32.500 0.006 0.000 0.714 54 K HN 0.138 nan 8.250 nan 0.000 0.448 55 I N 1.765 122.279 120.570 -0.093 0.000 2.315 55 I HA -0.240 3.929 4.170 -0.001 0.000 0.248 55 I C 1.963 177.971 176.117 -0.181 0.000 1.117 55 I CA 1.238 62.415 61.300 -0.205 0.000 1.404 55 I CB -1.251 36.667 38.000 -0.137 0.000 1.071 55 I HN 0.222 nan 8.210 nan 0.000 0.419 56 N N 0.252 118.916 118.700 -0.060 0.000 2.084 56 N HA -0.231 4.508 4.740 -0.001 0.000 0.190 56 N C 1.787 177.297 175.510 -0.000 0.000 1.030 56 N CA 1.100 54.138 53.050 -0.021 0.000 0.849 56 N CB -0.317 38.185 38.487 0.026 0.000 1.012 56 N HN 0.526 nan 8.380 nan 0.000 0.423 57 W N 1.870 123.090 121.300 -0.133 0.000 2.392 57 W HA -0.071 4.588 4.660 -0.002 0.000 0.279 57 W C 1.326 177.734 176.519 -0.184 0.000 1.225 57 W CA 0.540 57.814 57.345 -0.118 0.000 1.233 57 W CB 0.009 29.417 29.460 -0.087 0.000 1.122 57 W HN 0.063 nan 8.180 nan 0.000 0.561 58 L N 0.578 121.601 121.223 -0.334 0.000 2.240 58 L HA -0.103 4.237 4.340 -0.001 0.000 0.211 58 L C 2.791 179.395 176.870 -0.444 0.000 1.106 58 L CA 0.976 55.429 54.840 -0.645 0.000 0.793 58 L CB -1.167 40.253 42.059 -1.065 0.000 0.927 58 L HN -0.122 nan 8.230 nan 0.000 0.446 59 A N 0.541 123.199 122.820 -0.270 0.000 1.930 59 A HA -0.239 4.080 4.320 -0.001 0.000 0.217 59 A C 2.186 179.673 177.584 -0.161 0.000 1.175 59 A CA 1.832 53.825 52.037 -0.074 0.000 0.627 59 A CB -0.365 18.618 19.000 -0.028 0.000 0.815 59 A HN 0.425 nan 8.150 nan 0.000 0.443 60 E N 0.608 120.636 120.200 -0.287 0.000 2.077 60 E HA -0.200 4.149 4.350 -0.001 0.000 0.193 60 E C 1.748 178.116 176.600 -0.386 0.000 0.989 60 E CA 1.756 57.950 56.400 -0.343 0.000 0.800 60 E CB -0.340 29.055 29.700 -0.509 0.000 0.746 60 E HN 0.539 nan 8.360 nan 0.000 0.452 61 E N 0.412 120.309 120.200 -0.504 0.000 2.118 61 E HA -0.181 4.169 4.350 -0.001 0.000 0.195 61 E C 1.860 178.072 176.600 -0.646 0.000 0.992 61 E CA 1.251 57.373 56.400 -0.462 0.000 0.804 61 E CB -0.142 29.391 29.700 -0.277 0.000 0.741 61 E HN 0.425 nan 8.360 nan 0.000 0.458 62 E N 0.645 120.614 120.200 -0.385 0.000 2.274 62 E HA -0.092 4.258 4.350 -0.001 0.000 0.194 62 E C 1.867 178.386 176.600 -0.134 0.000 0.996 62 E CA 0.402 56.652 56.400 -0.251 0.000 0.840 62 E CB -0.102 29.613 29.700 0.025 0.000 0.772 62 E HN 0.234 nan 8.360 nan 0.000 0.491 63 K N 0.891 121.207 120.400 -0.139 0.000 2.025 63 K HA -0.102 4.217 4.320 -0.001 0.000 0.207 63 K C 1.852 178.435 176.600 -0.030 0.000 1.049 63 K CA 0.907 57.153 56.287 -0.069 0.000 0.933 63 K CB 0.234 32.683 32.500 -0.085 0.000 0.714 63 K HN -0.145 nan 8.250 nan 0.000 0.438 64 K N 0.019 120.387 120.400 -0.054 0.000 2.155 64 K HA -0.096 4.223 4.320 -0.001 0.000 0.203 64 K C 2.004 178.705 176.600 0.168 0.000 1.052 64 K CA 1.138 57.447 56.287 0.037 0.000 0.948 64 K CB -0.405 32.117 32.500 0.036 0.000 0.728 64 K HN 0.297 nan 8.250 nan 0.000 0.448 65 H N 1.109 120.228 119.070 0.082 0.000 2.387 65 H HA -0.110 4.446 4.556 -0.001 0.000 0.299 65 H C 2.041 177.423 175.328 0.089 0.000 1.099 65 H CA 1.450 57.561 56.048 0.105 0.000 1.315 65 H CB -0.088 29.741 29.762 0.112 0.000 1.380 65 H HN 0.431 nan 8.280 nan 0.000 0.513 66 E N 0.480 120.796 120.200 0.193 0.000 2.072 66 E HA -0.132 4.218 4.350 -0.001 0.000 0.191 66 E C 2.331 179.001 176.600 0.116 0.000 0.985 66 E CA 0.855 57.336 56.400 0.134 0.000 0.801 66 E CB 0.005 29.755 29.700 0.083 0.000 0.750 66 E HN 0.386 nan 8.360 nan 0.000 0.452 67 A N 1.471 124.348 122.820 0.095 0.000 1.883 67 A HA -0.176 4.143 4.320 -0.001 0.000 0.217 67 A C 2.256 179.889 177.584 0.081 0.000 1.186 67 A CA 1.412 53.494 52.037 0.074 0.000 0.624 67 A CB -0.737 18.294 19.000 0.051 0.000 0.822 67 A HN 0.329 nan 8.150 nan 0.000 0.444 68 L N -0.901 120.375 121.223 0.089 0.000 2.056 68 L HA -0.145 4.194 4.340 -0.001 0.000 0.207 68 L C 2.540 179.470 176.870 0.101 0.000 1.078 68 L CA 0.973 55.854 54.840 0.069 0.000 0.749 68 L CB -0.587 41.498 42.059 0.045 0.000 0.901 68 L HN 0.360 nan 8.230 nan 0.000 0.433 69 L N -0.800 120.506 121.223 0.138 0.000 2.156 69 L HA -0.113 4.226 4.340 -0.001 0.000 0.208 69 L C 2.892 179.887 176.870 0.208 0.000 1.095 69 L CA 0.721 55.672 54.840 0.184 0.000 0.770 69 L CB -0.449 41.736 42.059 0.210 0.000 0.914 69 L HN 0.219 nan 8.230 nan 0.000 0.439 70 R N 0.335 120.932 120.500 0.162 0.000 2.115 70 R HA -0.170 4.169 4.340 -0.001 0.000 0.230 70 R C 2.146 178.552 176.300 0.177 0.000 1.111 70 R CA 1.145 57.335 56.100 0.150 0.000 0.976 70 R CB -0.280 30.081 30.300 0.101 0.000 0.870 70 R HN 0.380 nan 8.270 nan 0.000 0.445 71 K N 0.832 121.314 120.400 0.137 0.000 1.991 71 K HA -0.129 4.190 4.320 -0.001 0.000 0.207 71 K C 2.129 178.801 176.600 0.120 0.000 1.045 71 K CA 0.936 57.288 56.287 0.108 0.000 0.937 71 K CB -0.281 32.258 32.500 0.066 0.000 0.720 71 K HN -0.013 nan 8.250 nan 0.000 0.438 72 L N 0.936 122.231 121.223 0.121 0.000 2.013 72 L HA -0.224 4.115 4.340 -0.001 0.000 0.212 72 L C 2.180 179.121 176.870 0.119 0.000 1.073 72 L CA 1.940 56.838 54.840 0.096 0.000 0.753 72 L CB -1.163 40.959 42.059 0.106 0.000 0.890 72 L HN 0.375 nan 8.230 nan 0.000 0.432 73 Y N -0.277 120.095 120.300 0.120 0.000 2.151 73 Y HA -0.301 4.249 4.550 -0.001 0.000 0.284 73 Y C 2.932 178.944 175.900 0.186 0.000 1.166 73 Y CA 2.152 60.379 58.100 0.212 0.000 1.163 73 Y CB -0.680 37.920 38.460 0.233 0.000 0.974 73 Y HN 0.366 nan 8.280 nan 0.000 0.511 74 S N -0.490 115.402 115.700 0.320 0.000 2.382 74 S HA -0.236 4.234 4.470 -0.001 0.000 0.228 74 S C 1.912 176.537 174.600 0.042 0.000 1.027 74 S CA 1.582 59.907 58.200 0.208 0.000 0.991 74 S CB -0.257 63.047 63.200 0.172 0.000 0.823 74 S HN 0.671 nan 8.310 nan 0.000 0.469 75 Q N -0.313 119.486 119.800 -0.003 0.000 2.050 75 Q HA -0.053 4.287 4.340 -0.001 0.000 0.202 75 Q C 2.120 178.004 176.000 -0.193 0.000 0.980 75 Q CA 1.329 57.090 55.803 -0.069 0.000 0.840 75 Q CB -0.176 28.531 28.738 -0.052 0.000 0.898 75 Q HN 0.426 nan 8.270 nan 0.000 0.424 76 M N -0.673 118.720 119.600 -0.345 0.000 2.394 76 M HA 0.007 4.486 4.480 -0.001 0.000 0.264 76 M C -0.218 175.404 176.300 -1.130 0.000 1.073 76 M CA 0.963 55.821 55.300 -0.737 0.000 1.111 76 M CB 0.220 32.276 32.600 -0.906 0.000 1.401 76 M HN 0.008 nan 8.290 nan 0.000 0.448 77 F N 1.181 120.989 119.950 -0.237 0.000 2.809 77 F HA 0.360 4.886 4.527 -0.001 0.000 0.369 77 F C -2.099 173.652 175.800 -0.082 0.000 1.225 77 F CA -2.924 54.946 58.000 -0.217 0.000 1.201 77 F CB 0.310 39.044 39.000 -0.443 0.000 1.527 77 F HN -0.080 nan 8.300 nan 0.000 0.565 78 P HA 0.146 nan 4.420 nan 0.000 0.268 78 P C 0.890 178.241 177.300 0.085 0.000 1.204 78 P CA 0.788 63.925 63.100 0.062 0.000 0.768 78 P CB 1.413 33.126 31.700 0.021 0.000 0.842 79 G N 1.745 110.595 108.800 0.083 0.000 2.175 79 G HA2 -0.229 3.731 3.960 -0.001 0.000 0.265 79 G HA3 -0.229 3.731 3.960 -0.001 0.000 0.265 79 G C 0.296 175.247 174.900 0.086 0.000 0.979 79 G CA 0.211 45.354 45.100 0.072 0.000 0.663 79 G HN 0.571 nan 8.290 nan 0.000 0.533 80 K N 0.465 120.946 120.400 0.135 0.000 2.087 80 K HA 0.490 4.810 4.320 -0.001 0.000 0.255 80 K C -0.025 176.666 176.600 0.152 0.000 0.988 80 K CA -0.489 55.885 56.287 0.145 0.000 0.915 80 K CB 1.019 33.635 32.500 0.194 0.000 1.043 80 K HN 0.169 nan 8.250 nan 0.000 0.457 81 E N 1.760 122.002 120.200 0.070 0.000 2.113 81 E HA 0.146 4.496 4.350 -0.001 0.000 0.273 81 E C -0.524 176.000 176.600 -0.128 0.000 0.924 81 E CA -0.797 55.587 56.400 -0.026 0.000 0.764 81 E CB 1.331 30.995 29.700 -0.061 0.000 1.104 81 E HN 0.185 nan 8.360 nan 0.000 0.406 82 V N 3.355 123.077 119.914 -0.319 0.000 2.621 82 V HA -0.094 4.025 4.120 -0.001 0.000 0.300 82 V C 0.441 176.147 176.094 -0.646 0.000 1.031 82 V CA 0.312 62.196 62.300 -0.694 0.000 1.210 82 V CB -0.295 30.982 31.823 -0.911 0.000 0.864 82 V HN 0.309 nan 8.190 nan 0.000 0.477 83 V N 6.913 126.581 119.914 -0.411 0.000 2.277 83 V HA 0.355 4.474 4.120 -0.001 0.000 0.269 83 V C 0.038 176.032 176.094 -0.166 0.000 1.036 83 V CA -0.529 61.591 62.300 -0.301 0.000 0.821 83 V CB 0.257 32.008 31.823 -0.120 0.000 1.052 83 V HN 0.635 nan 8.190 nan 0.000 0.462 84 F N 6.762 126.684 119.950 -0.048 0.000 2.571 84 F HA 0.195 4.721 4.527 -0.001 0.000 0.384 84 F C -0.938 174.866 175.800 0.007 0.000 1.058 84 F CA -1.549 56.433 58.000 -0.030 0.000 1.200 84 F CB 0.344 39.320 39.000 -0.041 0.000 1.077 84 F HN 0.325 nan 8.300 nan 0.000 0.558 85 P HA 0.020 nan 4.420 nan 0.000 0.272 85 P C -0.149 177.242 177.300 0.152 0.000 1.223 85 P CA -0.454 62.752 63.100 0.178 0.000 0.784 85 P CB 1.096 32.917 31.700 0.201 0.000 0.923 86 K N 0.328 120.811 120.400 0.137 0.000 2.458 86 K HA 0.114 4.433 4.320 -0.001 0.000 0.194 86 K C 0.253 176.914 176.600 0.102 0.000 1.024 86 K CA 0.393 56.745 56.287 0.108 0.000 1.108 86 K CB 0.108 32.658 32.500 0.082 0.000 0.846 86 K HN 0.466 nan 8.250 nan 0.000 0.518 87 E N -0.753 119.516 120.200 0.114 0.000 2.312 87 E HA 0.300 4.649 4.350 -0.001 0.000 0.267 87 E C -1.106 175.462 176.600 -0.054 0.000 0.894 87 E CA -1.007 55.411 56.400 0.030 0.000 0.773 87 E CB 1.516 31.332 29.700 0.194 0.000 1.241 87 E HN 0.340 nan 8.360 nan 0.000 0.432 88 H N -0.989 118.016 119.070 -0.110 0.000 2.990 88 H HA 0.550 5.105 4.556 -0.001 0.000 0.343 88 H C -1.152 174.078 175.328 -0.163 0.000 1.270 88 H CA -0.997 54.939 56.048 -0.188 0.000 1.118 88 H CB 0.721 30.381 29.762 -0.170 0.000 1.861 88 H HN 0.178 nan 8.280 nan 0.000 0.544 89 I N 1.199 121.767 120.570 -0.004 0.000 2.460 89 I HA 0.596 4.765 4.170 -0.001 0.000 0.298 89 I C 1.276 177.431 176.117 0.064 0.000 0.989 89 I CA 0.746 62.058 61.300 0.020 0.000 1.173 89 I CB 0.657 38.715 38.000 0.098 0.000 1.338 89 I HN 1.160 nan 8.210 nan 0.000 0.456 90 G N 6.963 115.801 108.800 0.064 0.000 2.855 90 G HA2 -0.107 3.853 3.960 -0.001 0.000 0.352 90 G HA3 -0.107 3.853 3.960 -0.001 0.000 0.352 90 G C -2.841 172.109 174.900 0.083 0.000 1.415 90 G CA -0.954 44.176 45.100 0.050 0.000 0.871 90 G HN 0.531 nan 8.290 nan 0.000 0.543 91 P HA 0.299 nan 4.420 nan 0.000 0.275 91 P C -0.613 176.593 177.300 -0.157 0.000 1.227 91 P CA 0.067 63.176 63.100 0.016 0.000 0.781 91 P CB 1.387 33.163 31.700 0.126 0.000 0.906 92 E N 3.447 123.489 120.200 -0.263 0.000 2.101 92 E HA 0.280 4.630 4.350 -0.001 0.000 0.260 92 E C -0.568 175.796 176.600 -0.393 0.000 0.897 92 E CA -0.684 55.453 56.400 -0.439 0.000 0.744 92 E CB 0.186 29.449 29.700 -0.729 0.000 1.140 92 E HN 0.371 nan 8.360 nan 0.000 0.419 93 L N 3.396 124.340 121.223 -0.466 0.000 2.416 93 L HA 0.199 4.539 4.340 -0.001 0.000 0.272 93 L C 0.298 176.959 176.870 -0.349 0.000 1.161 93 L CA -0.212 54.273 54.840 -0.590 0.000 0.845 93 L CB 0.511 41.829 42.059 -1.236 0.000 1.119 93 L HN 0.494 nan 8.230 nan 0.000 0.464 94 Q N 4.286 123.968 119.800 -0.196 0.000 2.266 94 Q HA 0.443 4.783 4.340 -0.001 0.000 0.261 94 Q C -2.342 173.727 176.000 0.116 0.000 0.985 94 Q CA -1.839 53.927 55.803 -0.061 0.000 0.873 94 Q CB 1.599 30.286 28.738 -0.085 0.000 1.306 94 Q HN 0.280 nan 8.270 nan 0.000 0.447 95 P HA -0.005 nan 4.420 nan 0.000 0.267 95 P C -0.572 176.754 177.300 0.043 0.000 1.205 95 P CA -0.194 62.953 63.100 0.079 0.000 0.765 95 P CB 0.408 32.117 31.700 0.014 0.000 0.828 96 V N 0.815 120.739 119.914 0.017 0.000 2.479 96 V HA 0.358 4.478 4.120 -0.001 0.000 0.281 96 V C 1.202 177.285 176.094 -0.017 0.000 1.031 96 V CA 0.509 62.809 62.300 0.000 0.000 1.038 96 V CB -0.003 31.803 31.823 -0.027 0.000 0.981 96 V HN 0.678 nan 8.190 nan 0.000 0.478 97 A N 5.367 128.181 122.820 -0.010 0.000 1.944 97 A HA 0.248 4.567 4.320 -0.001 0.000 0.207 97 A C 1.543 179.120 177.584 -0.012 0.000 1.265 97 A CA 0.373 52.402 52.037 -0.014 0.000 0.712 97 A CB -0.135 18.858 19.000 -0.012 0.000 0.915 97 A HN 0.964 nan 8.150 nan 0.000 0.470 98 R N 0.723 121.218 120.500 -0.008 0.000 3.372 98 R HA 0.296 4.635 4.340 -0.001 0.000 0.245 98 R C -0.732 175.564 176.300 -0.006 0.000 1.061 98 R CA 0.115 56.212 56.100 -0.005 0.000 1.113 98 R CB -0.154 30.146 30.300 0.000 0.000 0.921 98 R HN 0.361 nan 8.270 nan 0.000 0.485 99 E N -0.217 119.982 120.200 -0.002 0.000 2.277 99 E HA 0.305 4.655 4.350 -0.001 0.000 0.266 99 E C -0.909 175.693 176.600 0.002 0.000 0.901 99 E CA -0.829 55.569 56.400 -0.004 0.000 0.782 99 E CB 1.976 31.675 29.700 -0.003 0.000 1.228 99 E HN 0.322 nan 8.360 nan 0.000 0.424 100 L N 3.046 124.268 121.223 -0.001 0.000 2.334 100 L HA 0.142 4.481 4.340 -0.001 0.000 0.286 100 L C 0.853 177.729 176.870 0.010 0.000 1.108 100 L CA 0.104 54.947 54.840 0.005 0.000 0.875 100 L CB -0.033 42.022 42.059 -0.006 0.000 1.246 100 L HN 0.617 nan 8.230 nan 0.000 0.439 101 E N 2.233 122.445 120.200 0.021 0.000 2.028 101 E HA -0.052 4.297 4.350 -0.001 0.000 0.190 101 E C 0.027 176.651 176.600 0.041 0.000 0.984 101 E CA 1.116 57.532 56.400 0.028 0.000 0.800 101 E CB 0.253 29.972 29.700 0.031 0.000 0.758 101 E HN 0.530 nan 8.360 nan 0.000 0.448 102 K N 0.193 120.626 120.400 0.055 0.000 2.166 102 K HA 0.308 4.627 4.320 -0.001 0.000 0.245 102 K C 0.802 177.439 176.600 0.061 0.000 0.967 102 K CA -0.484 55.856 56.287 0.088 0.000 0.863 102 K CB 2.179 34.751 32.500 0.119 0.000 1.107 102 K HN -0.194 nan 8.250 nan 0.000 0.436 103 V N 1.072 121.023 119.914 0.062 0.000 2.594 103 V HA -0.226 3.893 4.120 -0.001 0.000 0.253 103 V C 2.333 178.394 176.094 -0.056 0.000 1.069 103 V CA 1.688 63.916 62.300 -0.119 0.000 1.082 103 V CB -0.644 30.881 31.823 -0.497 0.000 0.680 103 V HN 0.757 nan 8.190 nan 0.000 0.469 104 Q N 0.715 120.580 119.800 0.107 0.000 2.181 104 Q HA -0.221 4.119 4.340 -0.001 0.000 0.205 104 Q C 1.720 177.782 176.000 0.104 0.000 0.980 104 Q CA 1.969 57.857 55.803 0.141 0.000 0.862 104 Q CB -0.435 28.415 28.738 0.187 0.000 0.905 104 Q HN 0.643 nan 8.270 nan 0.000 0.429 105 D N -0.288 120.161 120.400 0.082 0.000 2.117 105 D HA -0.139 4.500 4.640 -0.001 0.000 0.197 105 D C 1.793 178.145 176.300 0.085 0.000 0.987 105 D CA 1.144 55.193 54.000 0.083 0.000 0.829 105 D CB -0.170 40.665 40.800 0.058 0.000 0.961 105 D HN 0.299 nan 8.370 nan 0.000 0.460 106 I N 1.459 122.054 120.570 0.042 0.000 2.151 106 I HA -0.238 3.931 4.170 -0.001 0.000 0.243 106 I C 2.342 178.515 176.117 0.093 0.000 1.080 106 I CA 0.905 62.226 61.300 0.035 0.000 1.339 106 I CB -0.986 36.990 38.000 -0.039 0.000 1.039 106 I HN 0.022 nan 8.210 nan 0.000 0.409 107 I N 1.315 121.938 120.570 0.087 0.000 2.091 107 I HA -0.295 3.874 4.170 -0.001 0.000 0.239 107 I C 2.307 178.569 176.117 0.240 0.000 1.061 107 I CA 1.696 63.100 61.300 0.174 0.000 1.317 107 I CB -1.833 36.251 38.000 0.139 0.000 1.031 107 I HN 0.200 nan 8.210 nan 0.000 0.401 108 D N 0.939 121.470 120.400 0.219 0.000 2.149 108 D HA -0.177 4.463 4.640 -0.001 0.000 0.194 108 D C 2.301 178.826 176.300 0.375 0.000 1.001 108 D CA 1.055 55.226 54.000 0.286 0.000 0.849 108 D CB -0.150 40.799 40.800 0.248 0.000 0.939 108 D HN 0.182 nan 8.370 nan 0.000 0.449 109 L N 0.350 121.751 121.223 0.296 0.000 2.131 109 L HA -0.038 4.301 4.340 -0.001 0.000 0.206 109 L C 2.189 179.276 176.870 0.361 0.000 1.087 109 L CA 0.688 55.741 54.840 0.354 0.000 0.767 109 L CB -0.623 41.603 42.059 0.280 0.000 0.917 109 L HN 0.094 nan 8.230 nan 0.000 0.441 110 I N -0.752 119.976 120.570 0.263 0.000 2.439 110 I HA -0.155 4.014 4.170 -0.001 0.000 0.251 110 I C 2.626 178.796 176.117 0.089 0.000 1.139 110 I CA 0.745 62.174 61.300 0.216 0.000 1.438 110 I CB -0.876 37.262 38.000 0.230 0.000 1.085 110 I HN 0.274 nan 8.210 nan 0.000 0.427 111 R N 0.092 120.612 120.500 0.033 0.000 2.090 111 R HA -0.164 4.175 4.340 -0.001 0.000 0.228 111 R C 2.133 178.298 176.300 -0.226 0.000 1.110 111 R CA 1.256 57.205 56.100 -0.252 0.000 0.973 111 R CB -0.454 29.697 30.300 -0.249 0.000 0.869 111 R HN 0.339 nan 8.270 nan 0.000 0.440 112 W N 0.404 121.698 121.300 -0.011 0.000 2.436 112 W HA 0.043 4.703 4.660 -0.001 0.000 0.284 112 W C 2.363 178.843 176.519 -0.066 0.000 1.225 112 W CA 0.998 58.316 57.345 -0.044 0.000 1.271 112 W CB -0.230 29.197 29.460 -0.055 0.000 1.114 112 W HN 0.167 nan 8.180 nan 0.000 0.559 113 A N 1.088 124.040 122.820 0.220 0.000 1.858 113 A HA -0.256 4.064 4.320 -0.001 0.000 0.216 113 A C 1.996 179.679 177.584 0.164 0.000 1.190 113 A CA 2.311 54.467 52.037 0.198 0.000 0.617 113 A CB -1.103 18.174 19.000 0.462 0.000 0.827 113 A HN 0.368 nan 8.150 nan 0.000 0.443 114 M N -1.360 118.314 119.600 0.123 0.000 2.279 114 M HA -0.037 4.443 4.480 -0.001 0.000 0.264 114 M C 1.885 178.272 176.300 0.145 0.000 1.062 114 M CA 2.310 57.696 55.300 0.144 0.000 1.099 114 M CB -0.537 32.046 32.600 -0.028 0.000 1.394 114 M HN 0.267 nan 8.290 nan 0.000 0.426 115 K N 1.207 121.620 120.400 0.023 0.000 2.097 115 K HA 0.026 4.346 4.320 -0.001 0.000 0.205 115 K C 2.083 178.693 176.600 0.017 0.000 1.050 115 K CA 1.366 57.631 56.287 -0.036 0.000 0.938 115 K CB -0.119 32.273 32.500 -0.179 0.000 0.718 115 K HN 0.417 nan 8.250 nan 0.000 0.442 116 A N 0.700 123.545 122.820 0.043 0.000 1.970 116 A HA -0.060 4.260 4.320 -0.001 0.000 0.216 116 A C 1.769 179.365 177.584 0.021 0.000 1.170 116 A CA 1.038 53.075 52.037 0.000 0.000 0.645 116 A CB -0.249 18.698 19.000 -0.088 0.000 0.816 116 A HN 0.245 nan 8.150 nan 0.000 0.447 117 E N -0.076 120.183 120.200 0.098 0.000 2.107 117 E HA -0.173 4.176 4.350 -0.001 0.000 0.191 117 E C 1.861 178.500 176.600 0.064 0.000 0.982 117 E CA 1.133 57.624 56.400 0.152 0.000 0.809 117 E CB -0.300 29.567 29.700 0.280 0.000 0.756 117 E HN 0.816 nan 8.360 nan 0.000 0.459 118 E N 0.406 120.603 120.200 -0.006 0.000 2.077 118 E HA -0.188 4.161 4.350 -0.001 0.000 0.193 118 E C 2.052 178.586 176.600 -0.110 0.000 0.989 118 E CA 0.775 57.058 56.400 -0.194 0.000 0.800 118 E CB -0.027 29.484 29.700 -0.314 0.000 0.746 118 E HN 0.083 nan 8.360 nan 0.000 0.452 119 I N 0.474 121.012 120.570 -0.054 0.000 2.500 119 I HA -0.051 4.118 4.170 -0.001 0.000 0.252 119 I C 1.973 178.089 176.117 -0.003 0.000 1.142 119 I CA 1.223 62.508 61.300 -0.026 0.000 1.451 119 I CB -0.249 37.743 38.000 -0.014 0.000 1.093 119 I HN 0.096 nan 8.210 nan 0.000 0.430 120 A N 0.517 123.326 122.820 -0.018 0.000 1.972 120 A HA -0.024 4.295 4.320 -0.001 0.000 0.219 120 A C 2.473 180.088 177.584 0.053 0.000 1.169 120 A CA 1.611 53.617 52.037 -0.052 0.000 0.635 120 A CB -1.119 17.880 19.000 -0.001 0.000 0.810 120 A HN 0.512 nan 8.150 nan 0.000 0.446 121 A N -0.276 122.600 122.820 0.092 0.000 1.872 121 A HA -0.122 4.198 4.320 -0.001 0.000 0.214 121 A C 1.913 179.561 177.584 0.106 0.000 1.187 121 A CA 1.511 53.628 52.037 0.133 0.000 0.614 121 A CB -0.493 18.531 19.000 0.041 0.000 0.826 121 A HN 0.588 nan 8.150 nan 0.000 0.442 122 E N -1.387 118.838 120.200 0.043 0.000 2.118 122 E HA -0.196 4.154 4.350 -0.001 0.000 0.195 122 E C 1.697 178.314 176.600 0.029 0.000 0.992 122 E CA 1.269 57.682 56.400 0.021 0.000 0.804 122 E CB -0.252 29.446 29.700 -0.004 0.000 0.741 122 E HN 0.679 nan 8.360 nan 0.000 0.458 123 F N 0.054 119.923 119.950 -0.134 0.000 2.102 123 F HA -0.250 4.276 4.527 -0.000 0.000 0.298 123 F C 1.703 177.391 175.800 -0.187 0.000 1.105 123 F CA 1.474 59.342 58.000 -0.221 0.000 1.239 123 F CB -0.155 38.610 39.000 -0.392 0.000 0.991 123 F HN 0.024 nan 8.300 nan 0.000 0.474 124 Y N -0.064 120.372 120.300 0.225 0.000 2.337 124 Y HA -0.063 4.487 4.550 -0.001 0.000 0.293 124 Y C 2.279 178.185 175.900 0.011 0.000 1.123 124 Y CA 0.904 59.077 58.100 0.122 0.000 1.201 124 Y CB -0.837 37.690 38.460 0.112 0.000 1.011 124 Y HN 0.047 nan 8.280 nan 0.000 0.545 125 L N -0.035 121.274 121.223 0.142 0.000 2.046 125 L HA -0.245 4.095 4.340 -0.001 0.000 0.208 125 L C 2.505 179.381 176.870 0.009 0.000 1.077 125 L CA 1.676 56.554 54.840 0.062 0.000 0.747 125 L CB -0.391 41.691 42.059 0.038 0.000 0.896 125 L HN 0.133 nan 8.230 nan 0.000 0.432 126 K N 0.012 120.383 120.400 -0.048 0.000 2.103 126 K HA -0.181 4.138 4.320 -0.001 0.000 0.204 126 K C 2.079 178.613 176.600 -0.110 0.000 1.052 126 K CA 0.889 57.119 56.287 -0.095 0.000 0.945 126 K CB 0.024 32.429 32.500 -0.158 0.000 0.722 126 K HN 0.043 nan 8.250 nan 0.000 0.443 127 L N 2.059 123.197 121.223 -0.142 0.000 2.275 127 L HA -0.101 4.239 4.340 -0.001 0.000 0.215 127 L C 2.072 178.948 176.870 0.011 0.000 1.119 127 L CA 1.635 56.421 54.840 -0.090 0.000 0.790 127 L CB -0.402 41.637 42.059 -0.034 0.000 0.919 127 L HN 0.283 nan 8.230 nan 0.000 0.443 128 E N -0.519 119.700 120.200 0.032 0.000 2.106 128 E HA -0.218 4.132 4.350 -0.001 0.000 0.192 128 E C 1.733 178.342 176.600 0.014 0.000 0.984 128 E CA 1.244 57.666 56.400 0.037 0.000 0.806 128 E CB 0.161 29.885 29.700 0.040 0.000 0.750 128 E HN 0.665 nan 8.360 nan 0.000 0.458 129 E N 0.061 120.260 120.200 -0.002 0.000 2.046 129 E HA -0.081 4.269 4.350 -0.001 0.000 0.190 129 E C 1.701 178.297 176.600 -0.007 0.000 0.982 129 E CA 0.633 57.029 56.400 -0.007 0.000 0.800 129 E CB -0.055 29.637 29.700 -0.015 0.000 0.756 129 E HN 0.246 nan 8.360 nan 0.000 0.449 130 M N 1.502 121.092 119.600 -0.015 0.000 2.752 130 M HA 0.095 4.575 4.480 -0.001 0.000 0.214 130 M C 0.117 176.420 176.300 0.006 0.000 1.123 130 M CA 0.409 55.704 55.300 -0.007 0.000 1.017 130 M CB -0.350 32.239 32.600 -0.018 0.000 1.785 130 M HN -0.062 nan 8.290 nan 0.000 0.499 131 V N 0.001 119.919 119.914 0.007 0.000 2.925 131 V HA 0.448 4.567 4.120 -0.001 0.000 0.311 131 V C -0.676 175.418 176.094 0.001 0.000 1.104 131 V CA -0.825 61.479 62.300 0.008 0.000 0.954 131 V CB 3.112 34.948 31.823 0.021 0.000 1.022 131 V HN 0.282 nan 8.190 nan 0.000 0.427 132 K N 2.125 122.521 120.400 -0.007 0.000 2.380 132 K HA 0.607 4.927 4.320 -0.001 0.000 0.243 132 K C -0.735 175.857 176.600 -0.013 0.000 1.071 132 K CA -0.715 55.566 56.287 -0.010 0.000 0.942 132 K CB 0.950 33.441 32.500 -0.014 0.000 1.324 132 K HN 0.837 nan 8.250 nan 0.000 0.517 133 E N 1.315 121.507 120.200 -0.013 0.000 6.993 133 E HA -0.183 4.167 4.350 -0.001 0.000 0.276 133 E C 0.215 176.810 176.600 -0.009 0.000 1.113 133 E CA -0.071 56.320 56.400 -0.015 0.000 1.400 133 E CB -0.044 29.642 29.700 -0.024 0.000 0.936 133 E HN 0.566 nan 8.360 nan 0.000 0.285 134 E N 2.844 123.040 120.200 -0.006 0.000 2.253 134 E HA -0.285 4.064 4.350 -0.001 0.000 0.202 134 E C 1.512 178.111 176.600 -0.002 0.000 1.014 134 E CA 1.831 58.230 56.400 -0.002 0.000 0.823 134 E CB 0.008 29.707 29.700 -0.001 0.000 0.736 134 E HN 0.723 nan 8.360 nan 0.000 0.478 135 E N 0.723 120.919 120.200 -0.007 0.000 2.072 135 E HA -0.185 4.165 4.350 -0.001 0.000 0.191 135 E C 1.550 178.146 176.600 -0.006 0.000 0.985 135 E CA 1.067 57.461 56.400 -0.009 0.000 0.801 135 E CB 0.181 29.872 29.700 -0.015 0.000 0.750 135 E HN -0.076 nan 8.360 nan 0.000 0.452 136 K N 0.795 121.192 120.400 -0.004 0.000 2.288 136 K HA -0.021 4.298 4.320 -0.001 0.000 0.201 136 K C 1.842 178.452 176.600 0.017 0.000 1.048 136 K CA 0.867 57.157 56.287 0.005 0.000 0.956 136 K CB 0.068 32.568 32.500 0.000 0.000 0.746 136 K HN 0.092 nan 8.250 nan 0.000 0.461 137 K N 0.042 120.450 120.400 0.014 0.000 2.062 137 K HA -0.009 4.310 4.320 -0.001 0.000 0.205 137 K C 2.073 178.688 176.600 0.025 0.000 1.051 137 K CA 1.004 57.304 56.287 0.021 0.000 0.941 137 K CB -0.033 32.475 32.500 0.014 0.000 0.719 137 K HN 0.045 nan 8.250 nan 0.000 0.440 138 R N 0.757 121.270 120.500 0.021 0.000 2.083 138 R HA -0.089 4.250 4.340 -0.001 0.000 0.237 138 R C 2.324 178.652 176.300 0.048 0.000 1.137 138 R CA 0.951 57.069 56.100 0.031 0.000 0.951 138 R CB -0.402 29.909 30.300 0.019 0.000 0.851 138 R HN 0.137 nan 8.270 nan 0.000 0.434 139 L N 0.651 121.890 121.223 0.026 0.000 1.990 139 L HA -0.229 4.110 4.340 -0.001 0.000 0.213 139 L C 2.344 179.231 176.870 0.028 0.000 1.072 139 L CA 1.885 56.740 54.840 0.024 0.000 0.755 139 L CB -0.613 41.446 42.059 0.001 0.000 0.889 139 L HN 0.284 nan 8.230 nan 0.000 0.432 140 M N -1.337 118.273 119.600 0.018 0.000 2.175 140 M HA -0.188 4.292 4.480 -0.001 0.000 0.264 140 M C 2.228 178.514 176.300 -0.024 0.000 1.063 140 M CA 1.319 56.619 55.300 0.000 0.000 1.119 140 M CB -1.352 31.304 32.600 0.093 0.000 1.377 140 M HN 0.218 nan 8.290 nan 0.000 0.415 141 R N -0.769 119.743 120.500 0.020 0.000 2.081 141 R HA -0.205 4.134 4.340 -0.001 0.000 0.235 141 R C 2.313 178.605 176.300 -0.013 0.000 1.131 141 R CA 1.671 57.781 56.100 0.016 0.000 0.960 141 R CB -0.496 29.825 30.300 0.034 0.000 0.856 141 R HN 0.404 nan 8.270 nan 0.000 0.436 142 Y N 1.271 121.509 120.300 -0.103 0.000 2.097 142 Y HA -0.249 4.300 4.550 -0.001 0.000 0.282 142 Y C 1.854 177.625 175.900 -0.215 0.000 1.152 142 Y CA 1.761 59.790 58.100 -0.120 0.000 1.136 142 Y CB -0.427 37.968 38.460 -0.109 0.000 0.975 142 Y HN -0.027 nan 8.280 nan 0.000 0.498 143 L N 0.239 121.181 121.223 -0.468 0.000 2.079 143 L HA -0.246 4.093 4.340 -0.001 0.000 0.210 143 L C 2.827 179.369 176.870 -0.547 0.000 1.081 143 L CA 1.209 55.540 54.840 -0.848 0.000 0.752 143 L CB -1.043 40.187 42.059 -1.382 0.000 0.896 143 L HN 0.422 nan 8.230 nan 0.000 0.433 144 A N -0.260 122.402 122.820 -0.263 0.000 1.898 144 A HA -0.197 4.123 4.320 -0.001 0.000 0.216 144 A C 1.965 179.496 177.584 -0.088 0.000 1.181 144 A CA 1.758 53.785 52.037 -0.017 0.000 0.620 144 A CB -0.425 18.612 19.000 0.062 0.000 0.819 144 A HN 0.333 nan 8.150 nan 0.000 0.442 145 D N -0.433 119.872 120.400 -0.159 0.000 2.117 145 D HA -0.128 4.511 4.640 -0.001 0.000 0.197 145 D C 1.999 178.183 176.300 -0.195 0.000 0.987 145 D CA 1.160 55.082 54.000 -0.131 0.000 0.829 145 D CB -0.292 40.440 40.800 -0.114 0.000 0.961 145 D HN 0.238 nan 8.370 nan 0.000 0.460 146 M N 0.543 119.910 119.600 -0.387 0.000 2.117 146 M HA -0.114 4.365 4.480 -0.001 0.000 0.262 146 M C 2.038 178.034 176.300 -0.507 0.000 1.065 146 M CA 1.189 56.233 55.300 -0.427 0.000 1.114 146 M CB -0.883 31.430 32.600 -0.479 0.000 1.361 146 M HN -0.095 nan 8.290 nan 0.000 0.408 147 E N 0.038 120.068 120.200 -0.283 0.000 2.051 147 E HA -0.183 4.166 4.350 -0.001 0.000 0.192 147 E C 2.109 178.704 176.600 -0.008 0.000 0.991 147 E CA 1.279 57.619 56.400 -0.099 0.000 0.799 147 E CB -0.262 29.494 29.700 0.095 0.000 0.748 147 E HN 0.185 nan 8.360 nan 0.000 0.449 148 R N -0.141 120.367 120.500 0.012 0.000 2.081 148 R HA -0.026 4.313 4.340 -0.001 0.000 0.235 148 R C 2.201 178.634 176.300 0.222 0.000 1.131 148 R CA 1.656 57.820 56.100 0.105 0.000 0.960 148 R CB -1.045 29.332 30.300 0.128 0.000 0.856 148 R HN 0.280 nan 8.270 nan 0.000 0.436 149 G N -0.484 108.395 108.800 0.133 0.000 2.440 149 G HA2 -0.276 3.684 3.960 -0.001 0.000 0.218 149 G HA3 -0.276 3.684 3.960 -0.001 0.000 0.218 149 G C 1.000 176.071 174.900 0.286 0.000 1.154 149 G CA 1.119 46.341 45.100 0.204 0.000 0.767 149 G HN 0.411 nan 8.290 nan 0.000 0.552 150 H N -1.373 117.805 119.070 0.179 0.000 2.491 150 H HA -0.031 4.525 4.556 -0.001 0.000 0.290 150 H C 1.950 177.357 175.328 0.132 0.000 1.050 150 H CA 0.693 56.828 56.048 0.145 0.000 1.309 150 H CB -0.509 29.346 29.762 0.156 0.000 1.392 150 H HN 0.507 nan 8.280 nan 0.000 0.554 151 Y N 0.819 121.182 120.300 0.104 0.000 2.114 151 Y HA -0.291 4.258 4.550 -0.001 0.000 0.284 151 Y C 1.892 177.716 175.900 -0.127 0.000 1.143 151 Y CA 1.425 59.473 58.100 -0.088 0.000 1.135 151 Y CB -0.742 37.535 38.460 -0.304 0.000 0.980 151 Y HN 0.005 nan 8.280 nan 0.000 0.499 152 Y N 0.016 120.320 120.300 0.006 0.000 2.181 152 Y HA -0.209 4.340 4.550 -0.001 0.000 0.288 152 Y C 2.703 178.575 175.900 -0.048 0.000 1.146 152 Y CA 1.929 59.987 58.100 -0.070 0.000 1.164 152 Y CB -1.187 37.311 38.460 0.063 0.000 0.982 152 Y HN 0.076 nan 8.280 nan 0.000 0.515 153 T N 0.582 115.238 114.554 0.171 0.000 2.684 153 T HA -0.208 4.141 4.350 -0.001 0.000 0.267 153 T C 2.070 176.802 174.700 0.054 0.000 1.036 153 T CA 1.667 63.838 62.100 0.120 0.000 1.148 153 T CB -0.645 68.311 68.868 0.147 0.000 0.863 153 T HN 0.220 nan 8.240 nan 0.000 0.436 154 L N 0.206 121.437 121.223 0.013 0.000 2.056 154 L HA -0.009 4.330 4.340 -0.001 0.000 0.207 154 L C 2.929 179.779 176.870 -0.033 0.000 1.078 154 L CA 1.154 55.992 54.840 -0.002 0.000 0.749 154 L CB -0.464 41.601 42.059 0.009 0.000 0.901 154 L HN 0.124 nan 8.230 nan 0.000 0.433 155 R N 0.305 120.692 120.500 -0.188 0.000 2.091 155 R HA -0.215 4.125 4.340 -0.001 0.000 0.238 155 R C 2.287 178.617 176.300 0.050 0.000 1.136 155 R CA 1.518 57.520 56.100 -0.164 0.000 0.959 155 R CB -0.264 29.790 30.300 -0.410 0.000 0.856 155 R HN 0.372 nan 8.270 nan 0.000 0.437 156 A N 1.476 124.325 122.820 0.049 0.000 1.859 156 A HA -0.196 4.124 4.320 -0.001 0.000 0.217 156 A C 1.910 179.550 177.584 0.093 0.000 1.198 156 A CA 1.705 53.790 52.037 0.081 0.000 0.629 156 A CB -0.550 18.497 19.000 0.080 0.000 0.830 156 A HN 0.364 nan 8.150 nan 0.000 0.446 157 E N -1.363 118.892 120.200 0.092 0.000 2.265 157 E HA -0.174 4.175 4.350 -0.001 0.000 0.196 157 E C 1.679 178.317 176.600 0.064 0.000 0.996 157 E CA 1.121 57.566 56.400 0.075 0.000 0.832 157 E CB -0.446 29.288 29.700 0.057 0.000 0.756 157 E HN 0.798 nan 8.360 nan 0.000 0.491 158 Y N 2.489 122.773 120.300 -0.027 0.000 2.049 158 Y HA -0.236 4.313 4.550 -0.002 0.000 0.277 158 Y C 2.036 177.922 175.900 -0.024 0.000 1.143 158 Y CA 2.112 60.192 58.100 -0.033 0.000 1.115 158 Y CB -0.356 38.076 38.460 -0.047 0.000 0.975 158 Y HN -0.015 nan 8.280 nan 0.000 0.487 159 E N -0.264 119.840 120.200 -0.160 0.000 2.130 159 E HA -0.252 4.098 4.350 -0.001 0.000 0.196 159 E C 2.027 178.522 176.600 -0.174 0.000 0.998 159 E CA 1.465 57.730 56.400 -0.225 0.000 0.806 159 E CB -0.341 29.349 29.700 -0.017 0.000 0.738 159 E HN 0.364 nan 8.360 nan 0.000 0.459 160 L N 0.439 121.602 121.223 -0.100 0.000 1.976 160 L HA -0.201 4.139 4.340 -0.001 0.000 0.209 160 L C 2.386 179.160 176.870 -0.160 0.000 1.071 160 L CA 1.519 56.311 54.840 -0.080 0.000 0.746 160 L CB -0.853 41.188 42.059 -0.031 0.000 0.890 160 L HN 0.136 nan 8.230 nan 0.000 0.432 161 L N -1.191 119.900 121.223 -0.220 0.000 2.081 161 L HA -0.284 4.055 4.340 -0.001 0.000 0.212 161 L C 2.546 179.197 176.870 -0.365 0.000 1.080 161 L CA 1.185 55.827 54.840 -0.330 0.000 0.754 161 L CB -0.558 41.332 42.059 -0.282 0.000 0.893 161 L HN 0.281 nan 8.230 nan 0.000 0.433 162 L N -0.204 120.844 121.223 -0.291 0.000 2.017 162 L HA -0.201 4.138 4.340 -0.001 0.000 0.208 162 L C 1.998 178.928 176.870 0.100 0.000 1.073 162 L CA 1.464 56.212 54.840 -0.152 0.000 0.745 162 L CB -0.255 41.594 42.059 -0.349 0.000 0.894 162 L HN 0.375 nan 8.230 nan 0.000 0.432 163 N N -0.744 117.979 118.700 0.037 0.000 2.449 163 N HA -0.152 4.587 4.740 -0.001 0.000 0.191 163 N C -0.308 175.358 175.510 0.260 0.000 1.161 163 N CA 0.419 53.547 53.050 0.129 0.000 0.863 163 N CB 0.061 38.578 38.487 0.049 0.000 0.980 163 N HN 0.455 nan 8.380 nan 0.000 0.458 164 W N 1.743 123.005 121.300 -0.064 0.000 5.563 164 W HA -0.221 4.438 4.660 -0.001 0.000 0.396 164 W C -0.946 175.547 176.519 -0.043 0.000 1.519 164 W CA 0.489 57.804 57.345 -0.050 0.000 0.953 164 W CB -1.652 27.785 29.460 -0.038 0.000 2.691 164 W HN 0.140 nan 8.180 nan 0.000 1.444 165 E N 0.427 120.639 120.200 0.019 0.000 2.238 165 E HA 0.412 4.762 4.350 -0.001 0.000 0.267 165 E C -0.242 176.326 176.600 -0.054 0.000 0.887 165 E CA -1.273 55.135 56.400 0.014 0.000 0.769 165 E CB 1.887 31.607 29.700 0.033 0.000 1.187 165 E HN -0.116 nan 8.360 nan 0.000 0.416 166 M N 3.770 123.343 119.600 -0.045 0.000 2.065 166 M HA 0.263 4.743 4.480 -0.001 0.000 0.332 166 M C -1.421 174.873 176.300 -0.010 0.000 0.988 166 M CA -0.347 54.879 55.300 -0.123 0.000 0.944 166 M CB -0.979 31.533 32.600 -0.147 0.000 1.357 166 M HN 0.625 nan 8.290 nan 0.000 0.388 167 Y N 0.000 120.282 120.300 -0.030 0.000 2.660 167 Y HA 0.000 4.550 4.550 -0.001 0.000 0.201 167 Y CA 0.000 58.087 58.100 -0.023 0.000 1.940 167 Y CB 0.000 38.446 38.460 -0.023 0.000 1.050 167 Y HN 0.000 nan 8.280 nan 0.000 0.758