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 3gva_1_B DATA FIRST_RESID 2 DATA SEQUENCE RMDEFYTKVY DAVCEIPYGK VSTYGEIARY VGMPSYARQV GQAMKHLHPE DATA SEQUENCE THVPWHRVIN SRGTISKRDI SAGEQRQKDR LEEEGVEIYQ TSLGEYKLNL DATA SEQUENCE PEYMWKP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.329 176.300 0.049 0.000 0.893 2 R CA 0.000 56.115 56.100 0.025 0.000 0.921 2 R CB 0.000 30.315 30.300 0.025 0.000 0.687 3 M N 2.150 121.755 119.600 0.008 0.000 2.255 3 M HA -0.074 4.406 4.480 -0.000 0.000 0.259 3 M C 0.738 176.969 176.300 -0.115 0.000 1.071 3 M CA 1.983 57.254 55.300 -0.049 0.000 1.074 3 M CB -0.762 31.689 32.600 -0.249 0.000 1.384 3 M HN 0.297 nan 8.290 nan 0.000 0.415 4 D N -0.452 119.905 120.400 -0.071 0.000 2.078 4 D HA -0.154 4.486 4.640 -0.000 0.000 0.193 4 D C 1.919 178.231 176.300 0.020 0.000 0.990 4 D CA 1.521 55.495 54.000 -0.043 0.000 0.827 4 D CB -0.114 40.675 40.800 -0.019 0.000 0.975 4 D HN 0.353 nan 8.370 nan 0.000 0.451 5 E N -0.349 119.877 120.200 0.045 0.000 2.110 5 E HA -0.111 4.238 4.350 -0.000 0.000 0.193 5 E C 1.669 178.318 176.600 0.082 0.000 0.988 5 E CA 0.402 56.836 56.400 0.055 0.000 0.804 5 E CB -0.268 29.462 29.700 0.050 0.000 0.745 5 E HN 0.252 nan 8.360 nan 0.000 0.458 6 F N 0.127 120.068 119.950 -0.015 0.000 2.051 6 F HA -0.229 4.298 4.527 0.000 0.000 0.296 6 F C 1.777 177.606 175.800 0.048 0.000 1.122 6 F CA 1.364 59.368 58.000 0.007 0.000 1.201 6 F CB -0.512 38.523 39.000 0.058 0.000 0.978 6 F HN -0.022 nan 8.300 nan 0.000 0.472 7 Y N 0.419 120.570 120.300 -0.247 0.000 2.053 7 Y HA -0.282 4.268 4.550 -0.001 0.000 0.277 7 Y C 3.073 178.482 175.900 -0.818 0.000 1.159 7 Y CA 1.867 59.611 58.100 -0.593 0.000 1.125 7 Y CB -1.677 36.596 38.460 -0.312 0.000 0.969 7 Y HN 0.175 nan 8.280 nan 0.000 0.492 8 T N -0.502 113.945 114.554 -0.177 0.000 2.759 8 T HA -0.245 4.105 4.350 -0.000 0.000 0.269 8 T C 2.104 176.751 174.700 -0.088 0.000 1.042 8 T CA 1.905 63.979 62.100 -0.042 0.000 1.140 8 T CB -0.230 68.681 68.868 0.072 0.000 0.864 8 T HN 0.338 nan 8.240 nan 0.000 0.455 9 K N -0.132 120.170 120.400 -0.163 0.000 2.097 9 K HA -0.031 4.289 4.320 -0.000 0.000 0.205 9 K C 2.172 178.648 176.600 -0.206 0.000 1.050 9 K CA 1.173 57.370 56.287 -0.149 0.000 0.938 9 K CB -0.154 32.251 32.500 -0.160 0.000 0.718 9 K HN 0.259 nan 8.250 nan 0.000 0.442 10 V N 0.615 120.263 119.914 -0.444 0.000 2.307 10 V HA -0.231 3.889 4.120 -0.000 0.000 0.245 10 V C 1.975 178.023 176.094 -0.078 0.000 1.045 10 V CA 1.505 63.579 62.300 -0.377 0.000 1.024 10 V CB -0.599 30.832 31.823 -0.653 0.000 0.651 10 V HN 0.276 nan 8.190 nan 0.000 0.449 11 Y N 0.582 120.844 120.300 -0.063 0.000 2.256 11 Y HA -0.181 4.369 4.550 -0.000 0.000 0.288 11 Y C 2.443 178.357 175.900 0.022 0.000 1.155 11 Y CA 0.856 58.947 58.100 -0.015 0.000 1.203 11 Y CB -1.027 37.442 38.460 0.015 0.000 0.980 11 Y HN 0.339 nan 8.280 nan 0.000 0.530 12 D N -0.438 120.071 120.400 0.182 0.000 2.117 12 D HA -0.103 4.537 4.640 -0.000 0.000 0.198 12 D C 2.311 178.707 176.300 0.161 0.000 0.982 12 D CA 1.385 55.478 54.000 0.154 0.000 0.828 12 D CB -0.413 40.459 40.800 0.120 0.000 0.967 12 D HN 0.288 nan 8.370 nan 0.000 0.464 13 A N 0.527 123.456 122.820 0.183 0.000 1.898 13 A HA -0.115 4.205 4.320 -0.000 0.000 0.216 13 A C 2.491 180.164 177.584 0.149 0.000 1.181 13 A CA 1.076 53.285 52.037 0.287 0.000 0.620 13 A CB -0.700 18.529 19.000 0.382 0.000 0.819 13 A HN 0.139 nan 8.150 nan 0.000 0.442 14 V N -0.887 119.089 119.914 0.104 0.000 2.407 14 V HA -0.304 3.815 4.120 -0.000 0.000 0.248 14 V C 2.531 178.587 176.094 -0.063 0.000 1.055 14 V CA 1.905 64.219 62.300 0.023 0.000 1.049 14 V CB -1.063 30.801 31.823 0.068 0.000 0.662 14 V HN 0.701 nan 8.190 nan 0.000 0.455 15 C N -0.068 119.229 119.300 -0.005 0.000 2.419 15 C HA -0.109 4.351 4.460 -0.000 0.000 0.283 15 C C 2.470 177.406 174.990 -0.089 0.000 1.373 15 C CA 0.786 59.788 59.018 -0.026 0.000 1.781 15 C CB -1.119 26.656 27.740 0.058 0.000 1.886 15 C HN 0.617 nan 8.230 nan 0.000 0.520 16 E N 0.187 120.321 120.200 -0.110 0.000 2.435 16 E HA 0.103 4.453 4.350 -0.000 0.000 0.195 16 E C 0.240 176.414 176.600 -0.709 0.000 1.029 16 E CA 0.033 56.301 56.400 -0.219 0.000 0.865 16 E CB 0.070 29.787 29.700 0.029 0.000 0.833 16 E HN 0.646 nan 8.360 nan 0.000 0.510 17 I N 4.574 124.678 120.570 -0.777 0.000 2.664 17 I HA -0.010 4.160 4.170 -0.000 0.000 0.284 17 I C -1.875 173.795 176.117 -0.744 0.000 1.154 17 I CA -1.460 59.187 61.300 -1.088 0.000 1.402 17 I CB -0.010 37.654 38.000 -0.560 0.000 1.395 17 I HN -0.137 nan 8.210 nan 0.000 0.545 18 P HA -0.093 nan 4.420 nan 0.000 0.269 18 P C -0.652 176.535 177.300 -0.189 0.000 1.215 18 P CA -0.153 62.718 63.100 -0.382 0.000 0.780 18 P CB 0.478 31.985 31.700 -0.322 0.000 0.898 19 Y N 1.405 121.597 120.300 -0.180 0.000 2.811 19 Y HA 0.174 4.724 4.550 -0.000 0.000 0.334 19 Y C 1.781 177.634 175.900 -0.078 0.000 1.247 19 Y CA 2.057 60.091 58.100 -0.110 0.000 1.526 19 Y CB -0.295 38.122 38.460 -0.072 0.000 1.284 19 Y HN 0.850 nan 8.280 nan 0.000 0.586 20 G N 3.282 111.893 108.800 -0.315 0.000 2.184 20 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.264 20 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.264 20 G C 0.055 174.965 174.900 0.017 0.000 0.975 20 G CA 0.345 45.373 45.100 -0.120 0.000 0.642 20 G HN 0.498 nan 8.290 nan 0.000 0.536 21 K N -0.378 119.988 120.400 -0.057 0.000 2.352 21 K HA 0.856 5.175 4.320 -0.000 0.000 0.240 21 K C 0.288 176.842 176.600 -0.076 0.000 1.017 21 K CA -0.116 56.180 56.287 0.015 0.000 0.851 21 K CB 2.518 35.008 32.500 -0.016 0.000 1.261 21 K HN 0.866 nan 8.250 nan 0.000 0.451 22 V N -3.321 116.601 119.914 0.013 0.000 3.167 22 V HA 0.843 4.963 4.120 -0.000 0.000 0.310 22 V C -0.393 175.736 176.094 0.059 0.000 1.207 22 V CA -0.659 61.617 62.300 -0.040 0.000 1.059 22 V CB 1.888 33.676 31.823 -0.058 0.000 1.079 22 V HN 0.763 nan 8.190 nan 0.000 0.446 23 S N -0.494 115.223 115.700 0.028 0.000 2.752 23 S HA 0.907 5.377 4.470 -0.000 0.000 0.284 23 S C -0.523 174.083 174.600 0.011 0.000 1.189 23 S CA 0.202 58.450 58.200 0.080 0.000 0.835 23 S CB 1.988 65.292 63.200 0.174 0.000 1.192 23 S HN 1.957 nan 8.310 nan 0.000 0.506 24 T N -0.555 114.013 114.554 0.023 0.000 2.887 24 T HA 0.588 4.938 4.350 -0.000 0.000 0.292 24 T C 0.228 174.980 174.700 0.086 0.000 1.087 24 T CA -0.498 61.577 62.100 -0.042 0.000 1.009 24 T CB 0.353 69.193 68.868 -0.048 0.000 1.203 24 T HN 0.494 nan 8.240 nan 0.000 0.518 25 Y N 1.014 121.350 120.300 0.060 0.000 2.128 25 Y HA 0.060 4.610 4.550 -0.000 0.000 0.284 25 Y C 2.823 178.780 175.900 0.094 0.000 1.154 25 Y CA 1.771 59.916 58.100 0.074 0.000 1.149 25 Y CB -1.377 37.123 38.460 0.066 0.000 0.976 25 Y HN 0.881 nan 8.280 nan 0.000 0.505 26 G N -0.861 108.084 108.800 0.242 0.000 2.408 26 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.217 26 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.217 26 G C 1.606 176.592 174.900 0.143 0.000 1.150 26 G CA 1.019 46.223 45.100 0.173 0.000 0.776 26 G HN 0.346 nan 8.290 nan 0.000 0.542 27 E N 0.478 120.747 120.200 0.115 0.000 2.072 27 E HA -0.013 4.337 4.350 -0.000 0.000 0.191 27 E C 2.448 179.123 176.600 0.126 0.000 0.985 27 E CA 0.648 57.097 56.400 0.083 0.000 0.801 27 E CB -0.278 29.448 29.700 0.044 0.000 0.750 27 E HN 0.499 nan 8.360 nan 0.000 0.452 28 I N 0.127 120.796 120.570 0.165 0.000 2.252 28 I HA -0.247 3.923 4.170 -0.000 0.000 0.245 28 I C 2.307 178.565 176.117 0.236 0.000 1.102 28 I CA 0.910 62.338 61.300 0.214 0.000 1.385 28 I CB -0.362 37.756 38.000 0.196 0.000 1.064 28 I HN 0.161 nan 8.210 nan 0.000 0.414 29 A N 1.045 123.999 122.820 0.225 0.000 1.883 29 A HA -0.222 4.098 4.320 -0.000 0.000 0.217 29 A C 2.392 180.095 177.584 0.198 0.000 1.186 29 A CA 1.612 53.799 52.037 0.250 0.000 0.624 29 A CB -0.587 18.578 19.000 0.274 0.000 0.822 29 A HN 0.329 nan 8.150 nan 0.000 0.444 30 R N -2.487 118.112 120.500 0.166 0.000 2.148 30 R HA -0.100 4.240 4.340 -0.000 0.000 0.227 30 R C 2.087 178.458 176.300 0.119 0.000 1.103 30 R CA 1.358 57.530 56.100 0.120 0.000 0.983 30 R CB -0.417 29.936 30.300 0.089 0.000 0.874 30 R HN 0.692 nan 8.270 nan 0.000 0.451 31 Y N 1.485 121.791 120.300 0.009 0.000 2.200 31 Y HA -0.156 4.394 4.550 -0.001 0.000 0.290 31 Y C 1.831 177.735 175.900 0.007 0.000 1.137 31 Y CA 1.236 59.325 58.100 -0.019 0.000 1.163 31 Y CB 0.001 38.453 38.460 -0.013 0.000 0.988 31 Y HN -0.116 nan 8.280 nan 0.000 0.518 32 V N -1.254 118.674 119.914 0.022 0.000 3.544 32 V HA 0.380 4.500 4.120 -0.000 0.000 0.304 32 V C 1.329 177.392 176.094 -0.053 0.000 1.256 32 V CA 0.492 62.750 62.300 -0.070 0.000 1.232 32 V CB -0.993 30.828 31.823 -0.003 0.000 1.065 32 V HN 0.606 nan 8.190 nan 0.000 0.423 33 G N 1.208 109.981 108.800 -0.045 0.000 2.225 33 G HA2 -0.302 3.657 3.960 -0.000 0.000 0.267 33 G HA3 -0.302 3.657 3.960 -0.000 0.000 0.267 33 G C 0.062 174.967 174.900 0.010 0.000 1.024 33 G CA 0.875 45.961 45.100 -0.024 0.000 0.784 33 G HN 0.688 nan 8.290 nan 0.000 0.507 34 M N -1.062 118.569 119.600 0.052 0.000 2.952 34 M HA 0.199 4.679 4.480 -0.000 0.000 0.259 34 M C -1.629 174.816 176.300 0.242 0.000 1.306 34 M CA -1.552 53.799 55.300 0.085 0.000 0.626 34 M CB 1.524 34.018 32.600 -0.177 0.000 1.423 34 M HN -0.139 nan 8.290 nan 0.000 0.459 35 P HA -0.231 nan 4.420 nan 0.000 0.219 35 P C 1.155 178.555 177.300 0.166 0.000 1.153 35 P CA 1.768 64.959 63.100 0.151 0.000 0.865 35 P CB 0.044 31.802 31.700 0.096 0.000 0.788 36 S N -3.764 112.052 115.700 0.193 0.000 2.593 36 S HA -0.011 4.459 4.470 -0.000 0.000 0.217 36 S C 0.736 175.316 174.600 -0.033 0.000 0.966 36 S CA 0.052 58.284 58.200 0.053 0.000 0.914 36 S CB -1.002 62.166 63.200 -0.054 0.000 0.776 36 S HN 0.137 nan 8.310 nan 0.000 0.523 37 Y N 1.504 121.806 120.300 0.003 0.000 2.683 37 Y HA 0.618 5.168 4.550 0.000 0.000 0.297 37 Y C 1.964 177.919 175.900 0.093 0.000 1.147 37 Y CA -0.820 57.267 58.100 -0.023 0.000 1.274 37 Y CB -0.733 37.638 38.460 -0.149 0.000 1.143 37 Y HN 0.363 nan 8.280 nan 0.000 0.527 38 A N 0.480 123.414 122.820 0.189 0.000 1.940 38 A HA -0.231 4.089 4.320 -0.000 0.000 0.219 38 A C 2.423 180.064 177.584 0.095 0.000 1.176 38 A CA 1.870 54.017 52.037 0.183 0.000 0.631 38 A CB -0.368 18.730 19.000 0.163 0.000 0.814 38 A HN 0.501 nan 8.150 nan 0.000 0.446 39 R N -0.839 119.681 120.500 0.033 0.000 2.090 39 R HA -0.136 4.204 4.340 -0.000 0.000 0.228 39 R C 2.052 178.315 176.300 -0.062 0.000 1.110 39 R CA 1.424 57.500 56.100 -0.040 0.000 0.973 39 R CB -0.201 30.074 30.300 -0.041 0.000 0.869 39 R HN 0.510 nan 8.270 nan 0.000 0.440 40 Q N 0.172 119.993 119.800 0.035 0.000 2.119 40 Q HA -0.086 4.254 4.340 -0.000 0.000 0.201 40 Q C 2.241 178.385 176.000 0.241 0.000 0.972 40 Q CA 1.190 57.087 55.803 0.157 0.000 0.847 40 Q CB -0.471 28.335 28.738 0.114 0.000 0.903 40 Q HN 0.239 nan 8.270 nan 0.000 0.433 41 V N 1.078 121.128 119.914 0.227 0.000 2.343 41 V HA -0.173 3.947 4.120 -0.000 0.000 0.247 41 V C 2.330 178.176 176.094 -0.414 0.000 1.051 41 V CA 1.949 64.242 62.300 -0.011 0.000 1.036 41 V CB -1.253 30.618 31.823 0.081 0.000 0.654 41 V HN 0.465 nan 8.190 nan 0.000 0.451 42 G N -0.937 107.419 108.800 -0.739 0.000 2.422 42 G HA2 -0.250 3.709 3.960 -0.000 0.000 0.218 42 G HA3 -0.250 3.709 3.960 -0.000 0.000 0.218 42 G C 1.475 176.026 174.900 -0.581 0.000 1.146 42 G CA 0.716 45.068 45.100 -1.248 0.000 0.769 42 G HN 0.563 nan 8.290 nan 0.000 0.547 43 Q N 0.297 119.855 119.800 -0.403 0.000 2.079 43 Q HA 0.019 4.358 4.340 -0.000 0.000 0.200 43 Q C 3.015 178.668 176.000 -0.577 0.000 0.974 43 Q CA 1.126 56.675 55.803 -0.423 0.000 0.840 43 Q CB -0.295 28.308 28.738 -0.226 0.000 0.898 43 Q HN 0.464 nan 8.270 nan 0.000 0.430 44 A N 1.072 123.494 122.820 -0.663 0.000 1.908 44 A HA -0.191 4.129 4.320 -0.000 0.000 0.218 44 A C 2.068 179.538 177.584 -0.190 0.000 1.181 44 A CA 1.424 52.931 52.037 -0.883 0.000 0.627 44 A CB -0.335 18.009 19.000 -1.094 0.000 0.818 44 A HN 0.227 nan 8.150 nan 0.000 0.445 45 M N -0.312 119.204 119.600 -0.139 0.000 2.254 45 M HA -0.036 4.444 4.480 -0.000 0.000 0.265 45 M C 1.758 178.045 176.300 -0.021 0.000 1.066 45 M CA 1.312 56.631 55.300 0.033 0.000 1.123 45 M CB -1.104 31.575 32.600 0.131 0.000 1.388 45 M HN 0.393 nan 8.290 nan 0.000 0.425 46 K N -0.976 119.359 120.400 -0.108 0.000 2.288 46 K HA -0.099 4.221 4.320 -0.000 0.000 0.201 46 K C 1.496 178.105 176.600 0.015 0.000 1.048 46 K CA 0.871 57.108 56.287 -0.084 0.000 0.956 46 K CB -0.159 32.260 32.500 -0.136 0.000 0.746 46 K HN 0.570 nan 8.250 nan 0.000 0.461 47 H N -0.193 118.878 119.070 0.001 0.000 2.563 47 H HA 0.152 4.708 4.556 -0.001 0.000 0.264 47 H C 0.295 175.655 175.328 0.053 0.000 0.957 47 H CA -0.550 55.536 56.048 0.064 0.000 1.173 47 H CB 0.438 30.307 29.762 0.179 0.000 1.420 47 H HN -0.016 nan 8.280 nan 0.000 0.551 48 L N 2.495 123.779 121.223 0.102 0.000 2.462 48 L HA -0.047 4.292 4.340 -0.000 0.000 0.272 48 L C 0.688 177.498 176.870 -0.099 0.000 1.166 48 L CA 0.035 54.843 54.840 -0.053 0.000 0.880 48 L CB 0.364 42.316 42.059 -0.178 0.000 1.142 48 L HN 0.430 nan 8.230 nan 0.000 0.473 49 H N 6.499 125.494 119.070 -0.124 0.000 2.815 49 H HA 0.038 4.594 4.556 -0.000 0.000 0.350 49 H C -1.791 173.423 175.328 -0.190 0.000 1.080 49 H CA -1.130 54.847 56.048 -0.118 0.000 1.433 49 H CB 1.547 31.273 29.762 -0.059 0.000 1.432 49 H HN 0.434 nan 8.280 nan 0.000 0.592 50 P HA -0.159 nan 4.420 nan 0.000 0.216 50 P C 0.512 177.761 177.300 -0.085 0.000 1.150 50 P CA 1.312 64.131 63.100 -0.469 0.000 0.843 50 P CB 0.346 31.758 31.700 -0.480 0.000 0.787 51 E N -1.348 118.957 120.200 0.176 0.000 2.403 51 E HA 0.053 4.403 4.350 -0.000 0.000 0.188 51 E C 0.651 177.393 176.600 0.236 0.000 1.056 51 E CA 0.143 56.693 56.400 0.249 0.000 0.892 51 E CB -0.929 28.929 29.700 0.263 0.000 1.049 51 E HN 0.155 nan 8.360 nan 0.000 0.465 52 T N 0.363 115.043 114.554 0.210 0.000 2.855 52 T HA -0.046 4.303 4.350 -0.000 0.000 0.314 52 T C 1.341 176.126 174.700 0.141 0.000 1.077 52 T CA 0.131 62.311 62.100 0.133 0.000 1.095 52 T CB 0.557 69.409 68.868 -0.026 0.000 0.987 52 T HN 0.439 nan 8.240 nan 0.000 0.546 53 H N 1.032 120.150 119.070 0.079 0.000 2.535 53 H HA 0.346 4.902 4.556 -0.000 0.000 0.273 53 H C 0.635 176.007 175.328 0.074 0.000 0.983 53 H CA -0.118 55.971 56.048 0.069 0.000 1.238 53 H CB -0.246 29.540 29.762 0.039 0.000 1.412 53 H HN 0.232 nan 8.280 nan 0.000 0.562 54 V N 3.381 122.940 119.914 -0.591 0.000 2.599 54 V HA 0.036 4.156 4.120 -0.000 0.000 0.300 54 V C -1.764 174.293 176.094 -0.062 0.000 1.034 54 V CA -1.153 60.938 62.300 -0.350 0.000 1.115 54 V CB 0.957 32.557 31.823 -0.373 0.000 0.934 54 V HN 0.345 nan 8.190 nan 0.000 0.485 55 P HA 0.013 nan 4.420 nan 0.000 0.232 55 P C 0.995 178.079 177.300 -0.360 0.000 1.738 55 P CA -0.126 62.843 63.100 -0.217 0.000 0.948 55 P CB -0.296 31.238 31.700 -0.278 0.000 1.943 56 W N 1.648 122.907 121.300 -0.069 0.000 2.364 56 W HA -0.211 4.449 4.660 -0.000 0.000 0.281 56 W C 1.270 177.742 176.519 -0.077 0.000 1.219 56 W CA 0.974 58.279 57.345 -0.067 0.000 1.220 56 W CB -1.823 27.618 29.460 -0.033 0.000 1.127 56 W HN 0.379 nan 8.180 nan 0.000 0.556 57 H N 1.156 119.635 119.070 -0.984 0.000 2.518 57 H HA 0.032 4.588 4.556 -0.000 0.000 0.289 57 H C 1.378 176.483 175.328 -0.372 0.000 1.051 57 H CA 1.190 56.736 56.048 -0.837 0.000 1.280 57 H CB -0.901 28.218 29.762 -1.071 0.000 1.380 57 H HN 0.230 nan 8.280 nan 0.000 0.566 58 R N 0.958 121.001 120.500 -0.761 0.000 2.310 58 R HA 0.220 4.560 4.340 -0.000 0.000 0.202 58 R C -0.092 176.069 176.300 -0.233 0.000 0.933 58 R CA -0.030 55.770 56.100 -0.499 0.000 1.054 58 R CB 0.711 30.664 30.300 -0.579 0.000 0.985 58 R HN 0.044 nan 8.270 nan 0.000 0.489 59 V N 1.993 121.827 119.914 -0.133 0.000 2.394 59 V HA 0.393 4.513 4.120 -0.000 0.000 0.282 59 V C -0.114 175.933 176.094 -0.079 0.000 1.031 59 V CA -0.617 61.652 62.300 -0.051 0.000 0.881 59 V CB 1.730 33.597 31.823 0.072 0.000 0.982 59 V HN 0.116 nan 8.190 nan 0.000 0.451 60 I N 3.865 124.351 120.570 -0.141 0.000 2.969 60 I HA 0.524 4.694 4.170 -0.000 0.000 0.307 60 I C -0.318 175.660 176.117 -0.233 0.000 1.149 60 I CA -0.847 60.363 61.300 -0.151 0.000 1.008 60 I CB 2.652 40.590 38.000 -0.103 0.000 1.232 60 I HN 0.834 nan 8.210 nan 0.000 0.435 61 N N 2.696 121.272 118.700 -0.206 0.000 2.371 61 N HA 0.062 4.802 4.740 -0.000 0.000 0.243 61 N C 0.102 175.541 175.510 -0.119 0.000 1.287 61 N CA -0.216 52.710 53.050 -0.206 0.000 0.911 61 N CB 0.724 39.137 38.487 -0.124 0.000 1.142 61 N HN 0.435 nan 8.380 nan 0.000 0.451 62 S N -0.531 115.117 115.700 -0.087 0.000 2.595 62 S HA 0.010 4.480 4.470 -0.000 0.000 0.235 62 S C 1.199 175.789 174.600 -0.016 0.000 0.974 62 S CA 0.256 58.433 58.200 -0.038 0.000 0.942 62 S CB -0.335 62.855 63.200 -0.016 0.000 0.766 62 S HN 0.490 nan 8.310 nan 0.000 0.536 63 R N 0.204 120.691 120.500 -0.021 0.000 2.280 63 R HA 0.160 4.500 4.340 -0.000 0.000 0.195 63 R C 1.473 177.768 176.300 -0.009 0.000 0.935 63 R CA 0.537 56.633 56.100 -0.006 0.000 1.033 63 R CB 0.032 30.328 30.300 -0.005 0.000 0.964 63 R HN 0.408 nan 8.270 nan 0.000 0.489 64 G N 2.095 110.878 108.800 -0.027 0.000 2.147 64 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.244 64 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.244 64 G C 0.224 175.081 174.900 -0.072 0.000 1.005 64 G CA 0.691 45.767 45.100 -0.039 0.000 0.713 64 G HN 0.428 nan 8.290 nan 0.000 0.515 65 T N -1.516 113.003 114.554 -0.058 0.000 2.767 65 T HA 0.694 5.044 4.350 -0.000 0.000 0.288 65 T C 1.499 176.176 174.700 -0.037 0.000 0.963 65 T CA -0.762 61.305 62.100 -0.056 0.000 1.019 65 T CB 1.321 70.168 68.868 -0.034 0.000 0.923 65 T HN 0.066 nan 8.240 nan 0.000 0.468 66 I N 2.282 122.839 120.570 -0.022 0.000 2.703 66 I HA 0.117 4.286 4.170 -0.000 0.000 0.259 66 I C 1.443 177.586 176.117 0.044 0.000 1.151 66 I CA 0.638 61.941 61.300 0.005 0.000 1.470 66 I CB -1.203 36.796 38.000 -0.001 0.000 1.112 66 I HN 0.993 nan 8.210 nan 0.000 0.437 67 S N -0.875 114.864 115.700 0.063 0.000 2.654 67 S HA 0.400 4.870 4.470 -0.000 0.000 0.267 67 S C -0.859 173.763 174.600 0.036 0.000 1.151 67 S CA -1.006 57.234 58.200 0.066 0.000 0.873 67 S CB 2.151 65.416 63.200 0.109 0.000 1.181 67 S HN -0.121 nan 8.310 nan 0.000 0.489 68 K N 0.163 120.576 120.400 0.022 0.000 2.288 68 K HA 0.517 4.837 4.320 -0.000 0.000 0.234 68 K C 1.229 177.808 176.600 -0.036 0.000 1.037 68 K CA -1.142 55.131 56.287 -0.024 0.000 0.914 68 K CB 0.510 33.002 32.500 -0.014 0.000 1.197 68 K HN 0.615 nan 8.250 nan 0.000 0.471 69 R N 1.587 122.037 120.500 -0.082 0.000 2.154 69 R HA -0.180 4.160 4.340 -0.000 0.000 0.248 69 R C -0.408 175.892 176.300 0.001 0.000 1.155 69 R CA 1.998 58.045 56.100 -0.088 0.000 0.979 69 R CB -0.602 29.649 30.300 -0.080 0.000 0.869 69 R HN 0.783 nan 8.270 nan 0.000 0.452 70 D N 0.852 121.259 120.400 0.010 0.000 2.741 70 D HA 0.131 4.771 4.640 -0.000 0.000 0.233 70 D C -0.045 176.281 176.300 0.045 0.000 1.160 70 D CA -0.485 53.531 54.000 0.027 0.000 1.003 70 D CB -0.408 40.400 40.800 0.014 0.000 1.064 70 D HN 0.027 nan 8.370 nan 0.000 0.503 71 I N 0.155 120.773 120.570 0.080 0.000 2.880 71 I HA 0.047 4.217 4.170 -0.000 0.000 0.296 71 I C 1.073 177.220 176.117 0.049 0.000 1.220 71 I CA -0.433 60.919 61.300 0.086 0.000 1.435 71 I CB -0.208 37.863 38.000 0.118 0.000 1.339 71 I HN 0.310 nan 8.210 nan 0.000 0.583 72 S N 4.107 119.831 115.700 0.039 0.000 2.713 72 S HA 0.747 5.217 4.470 -0.000 0.000 0.277 72 S C 1.187 175.799 174.600 0.019 0.000 1.168 72 S CA -0.308 57.904 58.200 0.021 0.000 0.994 72 S CB 1.260 64.467 63.200 0.012 0.000 1.054 72 S HN 0.874 nan 8.310 nan 0.000 0.555 73 A N 0.988 123.811 122.820 0.005 0.000 1.865 73 A HA 0.121 4.440 4.320 -0.000 0.000 0.217 73 A C 2.201 179.796 177.584 0.019 0.000 1.191 73 A CA 1.879 53.919 52.037 0.004 0.000 0.623 73 A CB -1.937 17.056 19.000 -0.012 0.000 0.826 73 A HN 1.163 nan 8.150 nan 0.000 0.444 74 G N -0.579 108.221 108.800 0.000 0.000 2.418 74 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.217 74 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.217 74 G C 1.418 176.394 174.900 0.127 0.000 1.158 74 G CA 0.997 46.108 45.100 0.018 0.000 0.771 74 G HN 0.675 nan 8.290 nan 0.000 0.545 75 E N -0.236 120.012 120.200 0.080 0.000 2.106 75 E HA -0.160 4.190 4.350 -0.000 0.000 0.192 75 E C 2.456 179.091 176.600 0.057 0.000 0.984 75 E CA 1.122 57.575 56.400 0.088 0.000 0.806 75 E CB -0.095 29.643 29.700 0.065 0.000 0.750 75 E HN 0.420 nan 8.360 nan 0.000 0.458 76 Q N 1.238 121.059 119.800 0.036 0.000 2.119 76 Q HA -0.110 4.230 4.340 -0.000 0.000 0.201 76 Q C 1.936 177.931 176.000 -0.008 0.000 0.972 76 Q CA 1.406 57.202 55.803 -0.010 0.000 0.847 76 Q CB 0.090 28.825 28.738 -0.006 0.000 0.903 76 Q HN 0.090 nan 8.270 nan 0.000 0.433 77 R N -0.301 120.236 120.500 0.062 0.000 2.075 77 R HA -0.151 4.189 4.340 -0.000 0.000 0.232 77 R C 2.305 178.615 176.300 0.015 0.000 1.126 77 R CA 1.574 57.721 56.100 0.079 0.000 0.963 77 R CB -0.302 30.137 30.300 0.231 0.000 0.858 77 R HN 0.512 nan 8.270 nan 0.000 0.435 78 Q N 1.296 121.160 119.800 0.106 0.000 2.084 78 Q HA -0.190 4.150 4.340 -0.000 0.000 0.202 78 Q C 2.076 178.005 176.000 -0.119 0.000 0.978 78 Q CA 1.659 57.438 55.803 -0.040 0.000 0.844 78 Q CB 0.056 28.875 28.738 0.136 0.000 0.898 78 Q HN 0.150 nan 8.270 nan 0.000 0.426 79 K N -0.106 120.233 120.400 -0.103 0.000 2.026 79 K HA -0.188 4.131 4.320 -0.000 0.000 0.208 79 K C 1.490 177.977 176.600 -0.189 0.000 1.048 79 K CA 1.790 57.974 56.287 -0.172 0.000 0.929 79 K CB -0.002 32.361 32.500 -0.228 0.000 0.713 79 K HN 0.252 nan 8.250 nan 0.000 0.439 80 D N 0.352 120.654 120.400 -0.164 0.000 2.104 80 D HA -0.153 4.486 4.640 -0.000 0.000 0.194 80 D C 2.070 178.250 176.300 -0.199 0.000 0.994 80 D CA 1.217 55.121 54.000 -0.161 0.000 0.830 80 D CB -0.113 40.612 40.800 -0.125 0.000 0.959 80 D HN 0.234 nan 8.370 nan 0.000 0.452 81 R N 0.034 120.375 120.500 -0.264 0.000 2.081 81 R HA -0.032 4.307 4.340 -0.000 0.000 0.235 81 R C 2.580 178.695 176.300 -0.309 0.000 1.131 81 R CA 0.629 56.496 56.100 -0.389 0.000 0.960 81 R CB -0.389 29.468 30.300 -0.738 0.000 0.856 81 R HN 0.239 nan 8.270 nan 0.000 0.436 82 L N 0.640 121.719 121.223 -0.240 0.000 2.056 82 L HA -0.165 4.175 4.340 -0.000 0.000 0.207 82 L C 2.258 178.978 176.870 -0.250 0.000 1.078 82 L CA 1.404 56.102 54.840 -0.236 0.000 0.749 82 L CB -0.394 41.520 42.059 -0.241 0.000 0.901 82 L HN 0.239 nan 8.230 nan 0.000 0.433 83 E N 0.068 120.141 120.200 -0.212 0.000 2.110 83 E HA -0.245 4.104 4.350 -0.000 0.000 0.193 83 E C 2.004 178.522 176.600 -0.137 0.000 0.988 83 E CA 1.110 57.410 56.400 -0.167 0.000 0.804 83 E CB -0.049 29.565 29.700 -0.144 0.000 0.745 83 E HN 0.518 nan 8.360 nan 0.000 0.458 84 E N 0.662 120.771 120.200 -0.150 0.000 2.204 84 E HA -0.160 4.190 4.350 -0.000 0.000 0.195 84 E C 1.132 177.669 176.600 -0.105 0.000 0.990 84 E CA 0.678 57.014 56.400 -0.106 0.000 0.821 84 E CB 0.078 29.710 29.700 -0.113 0.000 0.750 84 E HN 0.260 nan 8.360 nan 0.000 0.477 85 E N -0.735 119.317 120.200 -0.247 0.000 2.437 85 E HA 0.078 4.428 4.350 -0.000 0.000 0.189 85 E C 0.634 177.137 176.600 -0.160 0.000 1.054 85 E CA 0.185 56.337 56.400 -0.412 0.000 0.874 85 E CB 0.635 29.869 29.700 -0.778 0.000 1.011 85 E HN 0.345 nan 8.360 nan 0.000 0.474 86 G N 0.867 109.619 108.800 -0.080 0.000 2.143 86 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.249 86 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.249 86 G C 0.358 175.248 174.900 -0.017 0.000 0.981 86 G CA 0.104 45.203 45.100 -0.002 0.000 0.665 86 G HN 0.182 nan 8.290 nan 0.000 0.528 87 V N 1.036 120.829 119.914 -0.201 0.000 2.508 87 V HA 0.428 4.548 4.120 -0.000 0.000 0.281 87 V C 0.765 176.720 176.094 -0.232 0.000 1.041 87 V CA 0.031 62.045 62.300 -0.476 0.000 1.016 87 V CB 1.496 32.886 31.823 -0.721 0.000 0.984 87 V HN 0.499 nan 8.190 nan 0.000 0.478 88 E N 5.691 125.863 120.200 -0.046 0.000 2.290 88 E HA 0.339 4.689 4.350 -0.000 0.000 0.277 88 E C -0.803 175.815 176.600 0.030 0.000 1.035 88 E CA 0.161 56.605 56.400 0.074 0.000 0.873 88 E CB 0.516 30.349 29.700 0.221 0.000 1.029 88 E HN 0.580 nan 8.360 nan 0.000 0.419 89 I N 6.440 127.015 120.570 0.009 0.000 2.418 89 I HA 0.286 4.455 4.170 -0.000 0.000 0.287 89 I C -0.762 175.417 176.117 0.104 0.000 1.008 89 I CA -1.210 60.068 61.300 -0.037 0.000 1.104 89 I CB 0.703 38.630 38.000 -0.123 0.000 1.264 89 I HN 0.573 nan 8.210 nan 0.000 0.438 90 Y N 3.714 124.078 120.300 0.107 0.000 2.567 90 Y HA 0.677 5.227 4.550 -0.000 0.000 0.333 90 Y C -0.463 175.529 175.900 0.154 0.000 1.106 90 Y CA -1.228 56.943 58.100 0.119 0.000 1.157 90 Y CB 0.759 39.262 38.460 0.071 0.000 1.277 90 Y HN 0.468 nan 8.280 nan 0.000 0.490 91 Q N 1.784 121.771 119.800 0.312 0.000 2.322 91 Q HA 0.407 4.747 4.340 -0.000 0.000 0.265 91 Q C -0.611 175.449 176.000 0.100 0.000 0.985 91 Q CA -0.853 54.995 55.803 0.075 0.000 0.849 91 Q CB 1.661 30.381 28.738 -0.030 0.000 1.274 91 Q HN 0.990 nan 8.270 nan 0.000 0.449 92 T N -0.353 114.219 114.554 0.029 0.000 2.788 92 T HA 0.129 4.478 4.350 -0.000 0.000 0.280 92 T C 1.372 176.064 174.700 -0.012 0.000 0.984 92 T CA 0.042 62.171 62.100 0.048 0.000 0.972 92 T CB 1.089 69.978 68.868 0.036 0.000 1.039 92 T HN 0.698 nan 8.240 nan 0.000 0.530 93 S N 0.519 116.218 115.700 -0.001 0.000 2.399 93 S HA -0.067 4.403 4.470 -0.000 0.000 0.231 93 S C 1.804 176.385 174.600 -0.031 0.000 1.022 93 S CA 0.738 58.930 58.200 -0.014 0.000 0.983 93 S CB -0.893 62.304 63.200 -0.005 0.000 0.803 93 S HN 0.638 nan 8.310 nan 0.000 0.480 94 L N 1.171 122.373 121.223 -0.036 0.000 2.599 94 L HA 0.298 4.638 4.340 -0.000 0.000 0.230 94 L C 1.851 178.674 176.870 -0.079 0.000 1.141 94 L CA 0.374 55.187 54.840 -0.045 0.000 0.877 94 L CB -0.550 41.489 42.059 -0.033 0.000 1.009 94 L HN 0.640 nan 8.230 nan 0.000 0.447 95 G N -0.149 108.581 108.800 -0.118 0.000 2.176 95 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.253 95 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.253 95 G C 0.081 174.773 174.900 -0.347 0.000 0.979 95 G CA -0.231 44.743 45.100 -0.210 0.000 0.641 95 G HN 0.456 nan 8.290 nan 0.000 0.530 96 E N -0.344 119.707 120.200 -0.250 0.000 2.343 96 E HA 0.504 4.854 4.350 -0.000 0.000 0.269 96 E C -0.575 175.828 176.600 -0.327 0.000 1.047 96 E CA -0.547 55.708 56.400 -0.242 0.000 0.874 96 E CB 0.671 30.308 29.700 -0.106 0.000 1.033 96 E HN 0.308 nan 8.360 nan 0.000 0.409 97 Y N 1.720 121.976 120.300 -0.073 0.000 2.320 97 Y HA 0.338 4.887 4.550 -0.000 0.000 0.334 97 Y C 0.250 176.017 175.900 -0.220 0.000 1.055 97 Y CA -0.260 57.763 58.100 -0.129 0.000 1.143 97 Y CB 1.086 39.487 38.460 -0.098 0.000 1.193 97 Y HN 0.244 nan 8.280 nan 0.000 0.477 98 K N 3.333 123.568 120.400 -0.274 0.000 2.512 98 K HA 0.710 5.030 4.320 -0.000 0.000 0.263 98 K C -1.742 174.416 176.600 -0.736 0.000 0.966 98 K CA -1.100 54.901 56.287 -0.477 0.000 0.851 98 K CB 2.482 34.680 32.500 -0.503 0.000 1.395 98 K HN 0.425 nan 8.250 nan 0.000 0.440 99 L N -1.153 119.837 121.223 -0.388 0.000 2.301 99 L HA 0.605 4.944 4.340 -0.000 0.000 0.264 99 L C -0.441 176.478 176.870 0.083 0.000 1.016 99 L CA -0.764 53.979 54.840 -0.161 0.000 0.821 99 L CB 0.799 42.778 42.059 -0.132 0.000 1.346 99 L HN 0.458 nan 8.230 nan 0.000 0.429 100 N N 0.980 119.869 118.700 0.314 0.000 2.555 100 N HA 0.128 4.867 4.740 -0.000 0.000 0.244 100 N C 0.688 176.346 175.510 0.247 0.000 1.114 100 N CA -0.261 52.964 53.050 0.291 0.000 0.963 100 N CB 0.250 38.898 38.487 0.268 0.000 1.276 100 N HN 0.815 nan 8.380 nan 0.000 0.510 101 L N 6.360 127.680 121.223 0.161 0.000 1.997 101 L HA -0.054 4.285 4.340 -0.000 0.000 0.216 101 L C -0.745 176.184 176.870 0.099 0.000 1.074 101 L CA 2.152 57.068 54.840 0.126 0.000 0.763 101 L CB -1.098 41.002 42.059 0.068 0.000 0.890 101 L HN 0.517 nan 8.230 nan 0.000 0.434 102 P HA -0.233 nan 4.420 nan 0.000 0.219 102 P C 1.328 178.616 177.300 -0.020 0.000 1.146 102 P CA 1.708 64.821 63.100 0.022 0.000 0.808 102 P CB -0.051 31.658 31.700 0.014 0.000 0.779 103 E N -0.866 119.295 120.200 -0.064 0.000 2.158 103 E HA -0.136 4.213 4.350 -0.000 0.000 0.191 103 E C 1.063 177.413 176.600 -0.417 0.000 0.982 103 E CA 0.681 56.920 56.400 -0.268 0.000 0.823 103 E CB -0.161 29.293 29.700 -0.410 0.000 0.766 103 E HN 0.290 nan 8.360 nan 0.000 0.468 104 Y N -0.714 119.602 120.300 0.025 0.000 2.444 104 Y HA 0.213 4.762 4.550 -0.000 0.000 0.249 104 Y C 0.471 176.393 175.900 0.037 0.000 1.134 104 Y CA -0.747 57.364 58.100 0.019 0.000 1.261 104 Y CB 0.473 38.928 38.460 -0.009 0.000 1.143 104 Y HN 0.052 nan 8.280 nan 0.000 0.523 105 M N 1.134 120.823 119.600 0.149 0.000 2.284 105 M HA -0.040 4.440 4.480 -0.000 0.000 0.351 105 M C -0.443 175.960 176.300 0.172 0.000 1.443 105 M CA -0.496 54.881 55.300 0.130 0.000 1.031 105 M CB 0.055 32.698 32.600 0.071 0.000 1.893 105 M HN 0.297 nan 8.290 nan 0.000 0.456 106 W N 6.595 127.881 121.300 -0.024 0.000 2.216 106 W HA 0.317 4.977 4.660 -0.001 0.000 0.326 106 W C -0.714 175.778 176.519 -0.045 0.000 1.319 106 W CA -0.481 56.838 57.345 -0.044 0.000 1.213 106 W CB 0.421 29.830 29.460 -0.086 0.000 1.171 106 W HN 0.541 nan 8.180 nan 0.000 0.557 107 K N 7.591 127.875 120.400 -0.193 0.000 2.231 107 K HA 0.309 4.629 4.320 -0.000 0.000 0.255 107 K C -1.981 174.200 176.600 -0.699 0.000 1.108 107 K CA -1.434 54.644 56.287 -0.349 0.000 0.997 107 K CB 0.057 32.488 32.500 -0.116 0.000 1.549 107 K HN 0.223 nan 8.250 nan 0.000 0.419 108 P HA 0.000 nan 4.420 nan 0.000 0.216 108 P CA 0.000 62.493 63.100 -1.011 0.000 0.800 108 P CB 0.000 31.126 31.700 -0.956 0.000 0.726