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 3mop_1_H DATA FIRST_RESID 2 DATA SEQUENCE MGPITPSTYV RCLNVGLIRK LSDFIDPQEG WKKLAVAIKK PSGDDRYNQF DATA SEQUENCE HIRRFEALLQ TGKSPTSELL FDWGTTNCTV GDLVDLLIQN EFFAPASLLL DATA SEQUENCE PDAVPLE 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 M HA 0.000 nan 4.480 nan 0.000 0.227 2 M C 0.000 176.312 176.300 0.019 0.000 1.140 2 M CA 0.000 55.312 55.300 0.019 0.000 0.988 2 M CB 0.000 32.609 32.600 0.015 0.000 1.302 3 G N 0.153 108.963 108.800 0.016 0.000 2.524 3 G HA2 0.290 4.250 3.960 -0.000 0.000 0.210 3 G HA3 0.290 4.250 3.960 -0.000 0.000 0.210 3 G C -1.618 173.292 174.900 0.016 0.000 1.187 3 G CA 0.481 45.590 45.100 0.016 0.000 0.825 3 G HN 0.621 nan 8.290 nan 0.000 0.558 4 P HA 0.305 nan 4.420 nan 0.000 0.237 4 P C -0.026 177.284 177.300 0.015 0.000 1.788 4 P CA -0.301 62.808 63.100 0.014 0.000 1.061 4 P CB -0.470 31.238 31.700 0.012 0.000 1.967 5 I N 1.309 121.889 120.570 0.017 0.000 2.828 5 I HA 0.006 4.176 4.170 -0.000 0.000 0.292 5 I C 1.162 177.284 176.117 0.009 0.000 1.206 5 I CA 0.856 62.166 61.300 0.016 0.000 1.420 5 I CB -0.181 37.830 38.000 0.017 0.000 1.368 5 I HN 0.258 nan 8.210 nan 0.000 0.556 6 T N 5.635 120.193 114.554 0.008 0.000 2.896 6 T HA 0.435 4.785 4.350 -0.000 0.000 0.297 6 T C -2.439 172.254 174.700 -0.011 0.000 1.108 6 T CA -1.944 60.155 62.100 -0.001 0.000 1.004 6 T CB 2.258 71.128 68.868 0.003 0.000 1.159 6 T HN 0.230 nan 8.240 nan 0.000 0.499 7 P HA 0.111 nan 4.420 nan 0.000 0.261 7 P C 0.678 177.949 177.300 -0.050 0.000 1.297 7 P CA 0.402 63.483 63.100 -0.033 0.000 0.757 7 P CB -0.203 31.480 31.700 -0.029 0.000 1.149 8 S N -4.052 111.624 115.700 -0.040 0.000 2.554 8 S HA 0.058 4.528 4.470 -0.000 0.000 0.227 8 S C 1.034 175.603 174.600 -0.053 0.000 1.050 8 S CA -0.132 58.039 58.200 -0.049 0.000 0.927 8 S CB -0.981 62.214 63.200 -0.009 0.000 0.859 8 S HN 0.205 nan 8.310 nan 0.000 0.494 9 T N 0.143 114.692 114.554 -0.009 0.000 2.726 9 T HA 0.440 4.790 4.350 -0.000 0.000 0.294 9 T C -0.429 174.264 174.700 -0.013 0.000 1.013 9 T CA -0.333 61.813 62.100 0.077 0.000 0.996 9 T CB -0.039 68.873 68.868 0.073 0.000 1.016 9 T HN 0.269 nan 8.240 nan 0.000 0.529 10 Y N -0.035 120.236 120.300 -0.048 0.000 2.323 10 Y HA 0.364 4.914 4.550 -0.000 0.000 0.331 10 Y C 1.581 177.436 175.900 -0.075 0.000 1.092 10 Y CA -0.970 57.085 58.100 -0.075 0.000 1.150 10 Y CB 1.382 39.802 38.460 -0.068 0.000 1.200 10 Y HN 0.384 nan 8.280 nan 0.000 0.472 11 V N 2.746 122.628 119.914 -0.054 0.000 2.237 11 V HA -0.320 3.800 4.120 -0.000 0.000 0.245 11 V C 1.947 178.053 176.094 0.021 0.000 1.046 11 V CA 2.200 64.468 62.300 -0.052 0.000 1.007 11 V CB -0.557 31.166 31.823 -0.167 0.000 0.638 11 V HN 0.830 nan 8.190 nan 0.000 0.445 12 R N 0.064 120.576 120.500 0.020 0.000 2.397 12 R HA -0.083 4.257 4.340 -0.000 0.000 0.213 12 R C 1.432 177.793 176.300 0.102 0.000 1.102 12 R CA 1.178 57.326 56.100 0.080 0.000 1.040 12 R CB -2.010 28.311 30.300 0.036 0.000 0.844 12 R HN 0.442 nan 8.270 nan 0.000 0.478 13 C N 0.639 119.993 119.300 0.090 0.000 2.688 13 C HA 0.418 4.878 4.460 -0.000 0.000 0.297 13 C C -0.117 174.909 174.990 0.060 0.000 1.308 13 C CA -0.754 58.305 59.018 0.069 0.000 1.726 13 C CB -1.404 26.378 27.740 0.070 0.000 1.982 13 C HN 0.440 nan 8.230 nan 0.000 0.604 14 L N 2.865 124.127 121.223 0.065 0.000 2.276 14 L HA 0.294 4.634 4.340 -0.000 0.000 0.286 14 L C -0.121 176.777 176.870 0.048 0.000 1.061 14 L CA -0.123 54.750 54.840 0.055 0.000 0.807 14 L CB 0.520 42.614 42.059 0.058 0.000 1.177 14 L HN 0.322 nan 8.230 nan 0.000 0.429 15 N N 2.510 121.233 118.700 0.038 0.000 2.138 15 N HA -0.123 4.617 4.740 -0.000 0.000 0.271 15 N C 1.092 176.619 175.510 0.030 0.000 1.272 15 N CA 0.198 53.266 53.050 0.030 0.000 0.819 15 N CB 0.642 39.145 38.487 0.027 0.000 1.052 15 N HN 0.577 nan 8.380 nan 0.000 0.479 16 V N 1.813 121.738 119.914 0.019 0.000 2.913 16 V HA -0.059 4.061 4.120 -0.000 0.000 0.260 16 V C 1.732 177.834 176.094 0.013 0.000 1.098 16 V CA 2.107 64.415 62.300 0.012 0.000 1.121 16 V CB -0.779 31.041 31.823 -0.005 0.000 0.714 16 V HN 0.695 nan 8.190 nan 0.000 0.487 17 G N 0.532 109.342 108.800 0.016 0.000 2.404 17 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.214 17 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.214 17 G C 1.434 176.352 174.900 0.030 0.000 1.189 17 G CA 1.046 46.157 45.100 0.018 0.000 0.789 17 G HN 0.592 nan 8.290 nan 0.000 0.533 18 L N 0.615 121.861 121.223 0.038 0.000 2.083 18 L HA 0.025 4.365 4.340 -0.000 0.000 0.209 18 L C 2.478 179.385 176.870 0.062 0.000 1.083 18 L CA 1.287 56.159 54.840 0.053 0.000 0.752 18 L CB -0.295 41.796 42.059 0.053 0.000 0.899 18 L HN 0.135 nan 8.230 nan 0.000 0.433 19 I N 0.215 120.817 120.570 0.054 0.000 2.099 19 I HA -0.304 3.866 4.170 -0.000 0.000 0.239 19 I C 2.582 178.731 176.117 0.053 0.000 1.066 19 I CA 1.692 63.028 61.300 0.059 0.000 1.324 19 I CB -0.759 37.274 38.000 0.055 0.000 1.037 19 I HN 0.468 nan 8.210 nan 0.000 0.401 20 R N 1.587 122.107 120.500 0.034 0.000 2.397 20 R HA -0.210 4.130 4.340 -0.000 0.000 0.213 20 R C 1.922 178.239 176.300 0.028 0.000 1.102 20 R CA 1.272 57.384 56.100 0.021 0.000 1.040 20 R CB -0.064 30.240 30.300 0.007 0.000 0.844 20 R HN 0.456 nan 8.270 nan 0.000 0.478 21 K N 0.269 120.702 120.400 0.054 0.000 2.273 21 K HA -0.037 4.283 4.320 -0.000 0.000 0.206 21 K C 1.589 178.278 176.600 0.148 0.000 1.072 21 K CA 0.195 56.525 56.287 0.072 0.000 0.953 21 K CB -0.028 32.523 32.500 0.084 0.000 1.043 21 K HN 0.177 nan 8.250 nan 0.000 0.477 22 L N 0.819 122.161 121.223 0.197 0.000 2.650 22 L HA 0.251 4.591 4.340 -0.000 0.000 0.235 22 L C 1.564 178.562 176.870 0.213 0.000 1.149 22 L CA 0.930 55.956 54.840 0.310 0.000 0.887 22 L CB -0.523 41.657 42.059 0.202 0.000 1.021 22 L HN 0.116 nan 8.230 nan 0.000 0.441 23 S N 0.319 116.093 115.700 0.123 0.000 2.357 23 S HA -0.128 4.342 4.470 -0.000 0.000 0.221 23 S C 1.467 176.108 174.600 0.068 0.000 1.031 23 S CA 1.188 59.432 58.200 0.073 0.000 0.982 23 S CB -0.150 63.067 63.200 0.029 0.000 0.853 23 S HN 0.614 nan 8.310 nan 0.000 0.458 24 D N 0.497 120.907 120.400 0.017 0.000 2.263 24 D HA -0.055 4.585 4.640 -0.000 0.000 0.208 24 D C 1.359 177.584 176.300 -0.125 0.000 0.971 24 D CA 0.813 54.764 54.000 -0.081 0.000 0.867 24 D CB -0.302 40.380 40.800 -0.197 0.000 0.929 24 D HN 0.416 nan 8.370 nan 0.000 0.492 25 F N 0.512 120.498 119.950 0.060 0.000 2.037 25 F HA -0.024 4.503 4.527 0.000 0.000 0.291 25 F C 2.280 178.127 175.800 0.078 0.000 1.137 25 F CA 0.368 58.419 58.000 0.086 0.000 1.178 25 F CB -0.632 38.426 39.000 0.096 0.000 0.995 25 F HN -0.156 nan 8.300 nan 0.000 0.472 26 I N 0.272 120.978 120.570 0.227 0.000 2.454 26 I HA -0.245 3.925 4.170 -0.000 0.000 0.254 26 I C 1.858 178.077 176.117 0.170 0.000 1.156 26 I CA 1.268 62.586 61.300 0.031 0.000 1.433 26 I CB -0.812 37.141 38.000 -0.079 0.000 1.082 26 I HN 0.089 nan 8.210 nan 0.000 0.432 27 D N 0.055 120.560 120.400 0.175 0.000 2.097 27 D HA -0.042 4.598 4.640 -0.000 0.000 0.195 27 D C -1.553 174.911 176.300 0.273 0.000 0.989 27 D CA 0.987 55.115 54.000 0.213 0.000 0.827 27 D CB -0.860 39.988 40.800 0.080 0.000 0.966 27 D HN 0.212 nan 8.370 nan 0.000 0.456 28 P HA 0.247 nan 4.420 nan 0.000 0.282 28 P C -0.815 176.566 177.300 0.135 0.000 1.259 28 P CA -0.136 63.048 63.100 0.140 0.000 0.826 28 P CB 0.836 32.588 31.700 0.087 0.000 1.064 29 Q N 0.411 120.266 119.800 0.092 0.000 2.478 29 Q HA -0.225 4.115 4.340 -0.000 0.000 0.286 29 Q C -0.351 175.656 176.000 0.010 0.000 1.299 29 Q CA 0.304 56.139 55.803 0.053 0.000 0.826 29 Q CB -1.360 27.417 28.738 0.065 0.000 1.199 29 Q HN 0.523 nan 8.270 nan 0.000 0.451 30 E N -3.418 116.767 120.200 -0.025 0.000 2.551 30 E HA -0.317 4.033 4.350 -0.000 0.000 0.251 30 E C 1.128 177.511 176.600 -0.361 0.000 1.210 30 E CA 0.762 56.993 56.400 -0.281 0.000 0.725 30 E CB -1.581 27.942 29.700 -0.296 0.000 1.290 30 E HN 0.803 nan 8.360 nan 0.000 0.413 31 G N 1.122 109.885 108.800 -0.062 0.000 2.469 31 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.220 31 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.220 31 G C 1.219 176.034 174.900 -0.141 0.000 1.136 31 G CA 1.034 46.175 45.100 0.068 0.000 0.759 31 G HN 0.605 nan 8.290 nan 0.000 0.562 32 W N 0.677 121.902 121.300 -0.126 0.000 2.584 32 W HA 0.242 4.902 4.660 -0.000 0.000 0.264 32 W C 1.785 178.189 176.519 -0.191 0.000 1.264 32 W CA 0.629 57.854 57.345 -0.200 0.000 1.306 32 W CB -0.491 28.861 29.460 -0.180 0.000 1.110 32 W HN 0.178 nan 8.180 nan 0.000 0.606 33 K N 1.303 121.010 120.400 -1.155 0.000 2.097 33 K HA -0.134 4.186 4.320 -0.000 0.000 0.205 33 K C 2.121 178.502 176.600 -0.364 0.000 1.050 33 K CA 1.651 57.396 56.287 -0.903 0.000 0.938 33 K CB -0.057 31.875 32.500 -0.946 0.000 0.718 33 K HN 0.016 nan 8.250 nan 0.000 0.442 34 K N 0.635 120.894 120.400 -0.235 0.000 2.155 34 K HA -0.079 4.241 4.320 -0.000 0.000 0.203 34 K C 2.001 178.595 176.600 -0.009 0.000 1.052 34 K CA 0.671 56.933 56.287 -0.042 0.000 0.948 34 K CB 0.030 32.606 32.500 0.127 0.000 0.728 34 K HN 0.071 nan 8.250 nan 0.000 0.448 35 L N 0.352 121.534 121.223 -0.068 0.000 2.044 35 L HA -0.079 4.261 4.340 -0.000 0.000 0.205 35 L C 2.259 179.053 176.870 -0.126 0.000 1.075 35 L CA 1.377 56.160 54.840 -0.095 0.000 0.747 35 L CB -0.384 41.576 42.059 -0.165 0.000 0.903 35 L HN 0.131 nan 8.230 nan 0.000 0.435 36 A N -0.224 122.516 122.820 -0.134 0.000 1.903 36 A HA -0.255 4.065 4.320 -0.000 0.000 0.219 36 A C 2.114 179.685 177.584 -0.021 0.000 1.191 36 A CA 2.722 54.674 52.037 -0.141 0.000 0.638 36 A CB -1.368 17.489 19.000 -0.237 0.000 0.823 36 A HN 0.477 nan 8.150 nan 0.000 0.451 37 V N -2.745 117.143 119.914 -0.043 0.000 3.041 37 V HA 0.190 4.310 4.120 -0.000 0.000 0.260 37 V C 2.406 178.478 176.094 -0.037 0.000 1.105 37 V CA 1.232 63.526 62.300 -0.010 0.000 1.125 37 V CB -1.255 30.556 31.823 -0.019 0.000 0.730 37 V HN 0.532 nan 8.190 nan 0.000 0.479 38 A N 0.367 123.149 122.820 -0.063 0.000 2.119 38 A HA 0.292 4.612 4.320 -0.000 0.000 0.216 38 A C 1.161 178.661 177.584 -0.139 0.000 1.152 38 A CA 0.378 52.373 52.037 -0.070 0.000 0.708 38 A CB -0.479 18.498 19.000 -0.038 0.000 0.805 38 A HN 0.565 nan 8.150 nan 0.000 0.460 39 I N 0.931 121.365 120.570 -0.226 0.000 2.379 39 I HA 0.162 4.332 4.170 -0.000 0.000 0.290 39 I C -0.105 175.855 176.117 -0.261 0.000 1.063 39 I CA 0.203 61.257 61.300 -0.409 0.000 1.351 39 I CB 0.770 38.312 38.000 -0.763 0.000 1.410 39 I HN 0.105 nan 8.210 nan 0.000 0.505 40 K N 6.423 126.714 120.400 -0.182 0.000 2.378 40 K HA 0.460 4.780 4.320 -0.000 0.000 0.252 40 K C -0.561 176.010 176.600 -0.047 0.000 0.931 40 K CA -0.994 55.233 56.287 -0.099 0.000 0.794 40 K CB 2.571 35.041 32.500 -0.050 0.000 1.181 40 K HN 0.410 nan 8.250 nan 0.000 0.425 41 K N 1.836 122.209 120.400 -0.044 0.000 2.185 41 K HA -0.008 4.312 4.320 -0.000 0.000 0.245 41 K C -1.457 175.152 176.600 0.015 0.000 1.035 41 K CA -0.988 55.298 56.287 -0.003 0.000 0.847 41 K CB -0.003 32.486 32.500 -0.018 0.000 1.056 41 K HN 0.324 nan 8.250 nan 0.000 0.518 42 P HA -0.088 nan 4.420 nan 0.000 0.220 42 P C 0.719 178.026 177.300 0.011 0.000 1.152 42 P CA 1.200 64.312 63.100 0.020 0.000 0.812 42 P CB 0.094 31.805 31.700 0.019 0.000 0.792 43 S N -0.373 115.332 115.700 0.007 0.000 2.387 43 S HA -0.042 4.428 4.470 -0.000 0.000 0.230 43 S C 1.985 176.587 174.600 0.004 0.000 1.035 43 S CA 1.855 60.058 58.200 0.005 0.000 1.014 43 S CB -1.143 62.059 63.200 0.004 0.000 0.836 43 S HN 0.454 nan 8.310 nan 0.000 0.466 44 G N 0.971 109.772 108.800 0.002 0.000 2.391 44 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.204 44 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.204 44 G C -0.455 174.442 174.900 -0.004 0.000 1.012 44 G CA -0.115 44.985 45.100 -0.000 0.000 0.651 44 G HN 0.448 nan 8.290 nan 0.000 0.494 45 D N 2.226 122.625 120.400 -0.002 0.000 2.449 45 D HA 0.297 4.937 4.640 -0.000 0.000 0.236 45 D C 0.226 176.520 176.300 -0.009 0.000 1.149 45 D CA 0.187 54.188 54.000 0.001 0.000 0.878 45 D CB 0.402 41.206 40.800 0.007 0.000 1.198 45 D HN 0.199 nan 8.370 nan 0.000 0.446 46 D N 0.638 121.040 120.400 0.003 0.000 2.583 46 D HA -0.073 4.567 4.640 -0.000 0.000 0.232 46 D C 1.273 177.553 176.300 -0.032 0.000 1.128 46 D CA 0.244 54.245 54.000 0.001 0.000 0.859 46 D CB 0.750 41.577 40.800 0.046 0.000 1.169 46 D HN 0.358 nan 8.370 nan 0.000 0.481 47 R N 2.777 123.202 120.500 -0.126 0.000 2.107 47 R HA -0.124 4.216 4.340 -0.000 0.000 0.223 47 R C 0.123 176.230 176.300 -0.321 0.000 1.138 47 R CA 1.186 57.092 56.100 -0.324 0.000 0.900 47 R CB -0.219 29.725 30.300 -0.594 0.000 0.814 47 R HN 0.450 nan 8.270 nan 0.000 0.437 48 Y N 1.379 121.719 120.300 0.067 0.000 2.304 48 Y HA 0.207 4.757 4.550 0.000 0.000 0.328 48 Y C 0.054 176.190 175.900 0.393 0.000 1.123 48 Y CA -1.052 57.220 58.100 0.287 0.000 1.218 48 Y CB 0.700 39.291 38.460 0.218 0.000 1.207 48 Y HN 0.427 nan 8.280 nan 0.000 0.495 49 N N 0.263 119.419 118.700 0.760 0.000 2.525 49 N HA 0.183 4.923 4.740 -0.000 0.000 0.288 49 N C 0.542 176.183 175.510 0.218 0.000 1.242 49 N CA -0.886 52.341 53.050 0.295 0.000 0.905 49 N CB 0.595 39.176 38.487 0.158 0.000 1.258 49 N HN 0.685 nan 8.380 nan 0.000 0.551 50 Q N -1.168 118.718 119.800 0.143 0.000 2.268 50 Q HA -0.210 4.130 4.340 -0.000 0.000 0.213 50 Q C 0.767 176.775 176.000 0.013 0.000 0.995 50 Q CA 1.924 57.763 55.803 0.060 0.000 0.901 50 Q CB -0.268 28.467 28.738 -0.006 0.000 0.921 50 Q HN 0.668 nan 8.270 nan 0.000 0.421 51 F N -1.490 118.441 119.950 -0.031 0.000 2.179 51 F HA -0.061 4.466 4.527 -0.000 0.000 0.292 51 F C 2.015 177.842 175.800 0.046 0.000 1.089 51 F CA 1.309 59.284 58.000 -0.042 0.000 1.295 51 F CB -0.235 38.681 39.000 -0.140 0.000 1.041 51 F HN 0.177 nan 8.300 nan 0.000 0.487 52 H N -0.218 119.090 119.070 0.397 0.000 2.289 52 H HA -0.222 4.334 4.556 -0.000 0.000 0.296 52 H C 2.240 177.847 175.328 0.465 0.000 1.091 52 H CA 1.703 57.983 56.048 0.388 0.000 1.274 52 H CB -0.236 29.852 29.762 0.544 0.000 1.364 52 H HN 0.051 nan 8.280 nan 0.000 0.490 53 I N 0.799 121.710 120.570 0.569 0.000 2.194 53 I HA -0.271 3.899 4.170 -0.000 0.000 0.246 53 I C 2.296 178.684 176.117 0.452 0.000 1.093 53 I CA 1.289 62.894 61.300 0.508 0.000 1.355 53 I CB -0.703 37.440 38.000 0.240 0.000 1.046 53 I HN 0.298 nan 8.210 nan 0.000 0.413 54 R N 0.569 121.223 120.500 0.257 0.000 2.091 54 R HA -0.122 4.218 4.340 -0.000 0.000 0.238 54 R C 2.280 178.691 176.300 0.184 0.000 1.136 54 R CA 0.976 57.174 56.100 0.164 0.000 0.959 54 R CB -0.714 29.600 30.300 0.023 0.000 0.856 54 R HN 0.426 nan 8.270 nan 0.000 0.437 55 R N -0.458 120.147 120.500 0.175 0.000 2.097 55 R HA -0.156 4.184 4.340 -0.000 0.000 0.236 55 R C 2.376 178.682 176.300 0.010 0.000 1.135 55 R CA 2.054 58.180 56.100 0.043 0.000 0.934 55 R CB -0.561 29.699 30.300 -0.066 0.000 0.846 55 R HN 0.163 nan 8.270 nan 0.000 0.431 56 F N 0.726 120.708 119.950 0.054 0.000 2.087 56 F HA -0.264 4.263 4.527 -0.000 0.000 0.299 56 F C 2.496 178.272 175.800 -0.040 0.000 1.100 56 F CA 1.635 59.597 58.000 -0.064 0.000 1.226 56 F CB -0.515 38.407 39.000 -0.129 0.000 0.983 56 F HN 0.188 nan 8.300 nan 0.000 0.479 57 E N 0.091 120.520 120.200 0.380 0.000 2.171 57 E HA -0.248 4.102 4.350 -0.000 0.000 0.197 57 E C 2.159 178.853 176.600 0.157 0.000 0.997 57 E CA 0.911 57.507 56.400 0.327 0.000 0.810 57 E CB -0.206 29.678 29.700 0.306 0.000 0.738 57 E HN 0.382 nan 8.360 nan 0.000 0.467 58 A N 0.124 123.007 122.820 0.104 0.000 2.168 58 A HA -0.024 4.296 4.320 -0.000 0.000 0.215 58 A C 1.668 179.264 177.584 0.020 0.000 1.152 58 A CA 0.423 52.491 52.037 0.052 0.000 0.716 58 A CB -0.136 18.885 19.000 0.035 0.000 0.794 58 A HN 0.224 nan 8.150 nan 0.000 0.465 59 L N -0.224 121.001 121.223 0.003 0.000 2.645 59 L HA 0.103 4.443 4.340 -0.000 0.000 0.234 59 L C 1.264 178.117 176.870 -0.028 0.000 1.165 59 L CA -0.373 54.448 54.840 -0.031 0.000 0.944 59 L CB 0.088 42.106 42.059 -0.068 0.000 1.149 59 L HN 0.225 nan 8.230 nan 0.000 0.446 60 L N -0.608 120.618 121.223 0.005 0.000 2.408 60 L HA 0.024 4.364 4.340 -0.000 0.000 0.215 60 L C 2.264 179.141 176.870 0.012 0.000 1.081 60 L CA 1.262 56.110 54.840 0.013 0.000 0.840 60 L CB -0.661 41.429 42.059 0.052 0.000 1.002 60 L HN 0.370 nan 8.230 nan 0.000 0.468 61 Q N -0.768 119.041 119.800 0.015 0.000 2.437 61 Q HA -0.147 4.193 4.340 -0.000 0.000 0.210 61 Q C 1.778 177.778 176.000 0.001 0.000 0.972 61 Q CA 1.503 57.313 55.803 0.010 0.000 0.903 61 Q CB 0.331 29.077 28.738 0.013 0.000 0.967 61 Q HN 0.509 nan 8.270 nan 0.000 0.486 62 T N -3.720 110.830 114.554 -0.007 0.000 3.014 62 T HA 0.191 4.541 4.350 -0.000 0.000 0.250 62 T C 0.973 175.663 174.700 -0.018 0.000 1.060 62 T CA 0.839 62.930 62.100 -0.014 0.000 1.040 62 T CB 0.421 69.276 68.868 -0.022 0.000 0.971 62 T HN 0.365 nan 8.240 nan 0.000 0.497 63 G N 1.764 110.553 108.800 -0.018 0.000 2.248 63 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.252 63 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.252 63 G C -0.296 174.584 174.900 -0.033 0.000 1.085 63 G CA -0.156 44.932 45.100 -0.021 0.000 0.845 63 G HN 0.592 nan 8.290 nan 0.000 0.494 64 K N 0.750 121.122 120.400 -0.046 0.000 2.307 64 K HA 0.451 4.771 4.320 -0.000 0.000 0.263 64 K C 0.658 177.203 176.600 -0.092 0.000 0.973 64 K CA -0.334 55.916 56.287 -0.061 0.000 0.846 64 K CB 1.582 34.045 32.500 -0.061 0.000 1.100 64 K HN 0.357 nan 8.250 nan 0.000 0.438 65 S N 4.841 120.492 115.700 -0.083 0.000 3.205 65 S HA -0.007 4.463 4.470 -0.000 0.000 0.381 65 S C -1.548 172.944 174.600 -0.181 0.000 1.122 65 S CA -0.719 57.414 58.200 -0.112 0.000 1.485 65 S CB 0.092 63.255 63.200 -0.062 0.000 1.058 65 S HN 0.333 nan 8.310 nan 0.000 0.570 66 P HA 0.067 nan 4.420 nan 0.000 0.241 66 P C 1.253 178.242 177.300 -0.519 0.000 1.191 66 P CA 0.362 63.170 63.100 -0.487 0.000 0.771 66 P CB -0.121 31.012 31.700 -0.947 0.000 0.929 67 T N -0.267 114.056 114.554 -0.384 0.000 2.684 67 T HA -0.187 4.163 4.350 -0.000 0.000 0.267 67 T C 2.012 176.688 174.700 -0.041 0.000 1.036 67 T CA 2.241 64.254 62.100 -0.144 0.000 1.148 67 T CB -0.893 67.951 68.868 -0.039 0.000 0.863 67 T HN 0.309 nan 8.240 nan 0.000 0.436 68 S N 1.575 117.261 115.700 -0.023 0.000 2.338 68 S HA -0.157 4.313 4.470 -0.000 0.000 0.218 68 S C 2.002 176.670 174.600 0.113 0.000 1.032 68 S CA 1.082 59.312 58.200 0.050 0.000 0.999 68 S CB -0.497 62.715 63.200 0.021 0.000 0.905 68 S HN 0.240 nan 8.310 nan 0.000 0.439 69 E N 1.061 121.305 120.200 0.074 0.000 2.333 69 E HA -0.105 4.245 4.350 -0.000 0.000 0.200 69 E C 1.860 178.640 176.600 0.300 0.000 1.010 69 E CA 1.097 57.586 56.400 0.150 0.000 0.841 69 E CB -0.428 29.308 29.700 0.059 0.000 0.757 69 E HN 0.779 nan 8.360 nan 0.000 0.508 70 L N -1.771 119.613 121.223 0.267 0.000 2.425 70 L HA 0.127 4.467 4.340 -0.000 0.000 0.215 70 L C 2.090 179.116 176.870 0.260 0.000 1.065 70 L CA 0.358 55.369 54.840 0.286 0.000 0.842 70 L CB -0.067 41.873 42.059 -0.199 0.000 1.033 70 L HN -0.003 nan 8.230 nan 0.000 0.474 71 L N -0.500 120.855 121.223 0.222 0.000 1.976 71 L HA -0.211 4.129 4.340 -0.000 0.000 0.209 71 L C 2.557 179.584 176.870 0.261 0.000 1.071 71 L CA 1.994 56.989 54.840 0.259 0.000 0.746 71 L CB -0.613 41.559 42.059 0.188 0.000 0.890 71 L HN 0.395 nan 8.230 nan 0.000 0.432 72 F N 1.509 121.530 119.950 0.118 0.000 2.027 72 F HA -0.372 4.155 4.527 -0.000 0.000 0.297 72 F C 2.488 178.365 175.800 0.127 0.000 1.129 72 F CA 2.331 60.385 58.000 0.090 0.000 1.195 72 F CB -0.764 38.274 39.000 0.063 0.000 0.960 72 F HN 0.269 nan 8.300 nan 0.000 0.485 73 D N -1.141 119.261 120.400 0.003 0.000 2.221 73 D HA -0.292 4.348 4.640 -0.000 0.000 0.204 73 D C 1.646 178.020 176.300 0.123 0.000 0.982 73 D CA 1.416 55.384 54.000 -0.054 0.000 0.857 73 D CB -0.644 40.296 40.800 0.233 0.000 0.934 73 D HN 0.530 nan 8.370 nan 0.000 0.475 74 W N 0.947 122.281 121.300 0.058 0.000 3.330 74 W HA 0.423 5.083 4.660 -0.000 0.000 0.348 74 W C 1.581 178.088 176.519 -0.020 0.000 1.205 74 W CA 0.189 57.588 57.345 0.090 0.000 1.841 74 W CB -0.159 29.429 29.460 0.213 0.000 1.084 74 W HN -0.093 nan 8.180 nan 0.000 0.665 75 G N -0.273 108.394 108.800 -0.222 0.000 2.494 75 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.216 75 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.216 75 G C 1.329 176.047 174.900 -0.303 0.000 1.140 75 G CA 1.177 46.081 45.100 -0.326 0.000 0.801 75 G HN 0.284 nan 8.290 nan 0.000 0.536 76 T N -0.310 114.060 114.554 -0.308 0.000 3.658 76 T HA 0.168 4.518 4.350 -0.000 0.000 0.250 76 T C 1.126 175.742 174.700 -0.139 0.000 1.060 76 T CA 1.191 63.163 62.100 -0.212 0.000 0.962 76 T CB -0.672 68.070 68.868 -0.211 0.000 1.075 76 T HN 0.290 nan 8.240 nan 0.000 0.610 77 T N -1.886 112.553 114.554 -0.192 0.000 3.714 77 T HA 0.280 4.630 4.350 -0.000 0.000 0.309 77 T C 0.692 175.272 174.700 -0.201 0.000 0.958 77 T CA -0.246 61.767 62.100 -0.144 0.000 1.010 77 T CB -0.294 68.525 68.868 -0.081 0.000 1.202 77 T HN 0.296 nan 8.240 nan 0.000 0.476 78 N N 0.510 119.107 118.700 -0.171 0.000 1.922 78 N HA -0.267 4.473 4.740 -0.000 0.000 0.219 78 N C 1.021 176.319 175.510 -0.354 0.000 0.931 78 N CA 1.778 54.773 53.050 -0.092 0.000 3.603 78 N CB -2.247 36.277 38.487 0.062 0.000 0.737 78 N HN 1.436 nan 8.380 nan 0.000 0.353 79 C N 1.691 120.728 119.300 -0.440 0.000 0.589 79 C HA -0.038 4.422 4.460 -0.000 0.000 0.548 79 C C 1.102 175.806 174.990 -0.477 0.000 1.173 79 C CA 0.383 59.087 59.018 -0.522 0.000 2.054 79 C CB -2.079 25.010 27.740 -1.085 0.000 3.580 79 C HN 0.589 nan 8.230 nan 0.000 0.533 80 T N 2.755 117.090 114.554 -0.364 0.000 2.898 80 T HA 0.281 4.631 4.350 -0.000 0.000 0.301 80 T C 1.284 175.867 174.700 -0.194 0.000 1.049 80 T CA 0.225 62.129 62.100 -0.327 0.000 1.095 80 T CB 0.879 69.598 68.868 -0.247 0.000 0.976 80 T HN 1.080 nan 8.240 nan 0.000 0.539 81 V N 4.713 124.541 119.914 -0.142 0.000 2.660 81 V HA -0.112 4.008 4.120 -0.000 0.000 0.257 81 V C 2.480 178.555 176.094 -0.031 0.000 1.088 81 V CA 2.192 64.455 62.300 -0.061 0.000 1.106 81 V CB -1.335 30.468 31.823 -0.032 0.000 0.686 81 V HN 1.050 nan 8.190 nan 0.000 0.481 82 G N 0.102 108.872 108.800 -0.050 0.000 2.604 82 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.216 82 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.216 82 G C 1.160 176.069 174.900 0.015 0.000 1.265 82 G CA 0.972 46.057 45.100 -0.025 0.000 0.804 82 G HN 0.478 nan 8.290 nan 0.000 0.579 83 D N 0.035 120.448 120.400 0.022 0.000 2.315 83 D HA -0.156 4.484 4.640 -0.000 0.000 0.198 83 D C 2.272 178.708 176.300 0.226 0.000 1.010 83 D CA 0.893 54.966 54.000 0.122 0.000 0.911 83 D CB -0.199 40.685 40.800 0.139 0.000 0.897 83 D HN 0.240 nan 8.370 nan 0.000 0.455 84 L N 0.299 121.630 121.223 0.179 0.000 2.034 84 L HA -0.135 4.205 4.340 -0.000 0.000 0.203 84 L C 2.532 179.476 176.870 0.124 0.000 1.074 84 L CA 1.011 55.983 54.840 0.220 0.000 0.748 84 L CB -0.416 41.740 42.059 0.162 0.000 0.905 84 L HN 0.007 nan 8.230 nan 0.000 0.439 85 V N -2.716 117.235 119.914 0.063 0.000 2.295 85 V HA -0.242 3.878 4.120 -0.000 0.000 0.246 85 V C 2.005 178.110 176.094 0.019 0.000 1.049 85 V CA 1.922 64.237 62.300 0.024 0.000 1.024 85 V CB -1.391 30.424 31.823 -0.015 0.000 0.648 85 V HN 0.347 nan 8.190 nan 0.000 0.447 86 D N 0.421 120.834 120.400 0.022 0.000 2.315 86 D HA -0.125 4.515 4.640 -0.000 0.000 0.211 86 D C 1.745 178.070 176.300 0.042 0.000 0.977 86 D CA 1.567 55.577 54.000 0.017 0.000 0.894 86 D CB -0.170 40.641 40.800 0.018 0.000 0.910 86 D HN 0.558 nan 8.370 nan 0.000 0.490 87 L N -0.824 120.443 121.223 0.072 0.000 2.463 87 L HA 0.177 4.517 4.340 -0.000 0.000 0.219 87 L C 1.648 178.587 176.870 0.115 0.000 1.088 87 L CA 0.477 55.363 54.840 0.077 0.000 0.849 87 L CB 0.236 42.335 42.059 0.067 0.000 1.012 87 L HN -0.034 nan 8.230 nan 0.000 0.468 88 L N -0.438 120.858 121.223 0.121 0.000 2.049 88 L HA -0.119 4.221 4.340 -0.000 0.000 0.203 88 L C 2.530 179.542 176.870 0.237 0.000 1.074 88 L CA 1.507 56.467 54.840 0.200 0.000 0.749 88 L CB -0.482 41.654 42.059 0.127 0.000 0.907 88 L HN 0.391 nan 8.230 nan 0.000 0.439 89 I N -0.589 120.022 120.570 0.069 0.000 2.099 89 I HA -0.359 3.811 4.170 -0.000 0.000 0.239 89 I C 2.540 178.735 176.117 0.132 0.000 1.066 89 I CA 1.993 63.258 61.300 -0.059 0.000 1.324 89 I CB -1.323 36.516 38.000 -0.268 0.000 1.037 89 I HN 0.355 nan 8.210 nan 0.000 0.401 90 Q N 0.853 120.703 119.800 0.083 0.000 2.376 90 Q HA -0.221 4.119 4.340 -0.000 0.000 0.211 90 Q C 1.211 177.282 176.000 0.119 0.000 0.986 90 Q CA 2.075 57.931 55.803 0.090 0.000 0.886 90 Q CB -0.744 28.027 28.738 0.055 0.000 0.927 90 Q HN 0.764 nan 8.270 nan 0.000 0.457 91 N N 0.015 118.820 118.700 0.175 0.000 2.204 91 N HA 0.052 4.792 4.740 -0.000 0.000 0.219 91 N C -0.779 174.739 175.510 0.014 0.000 1.151 91 N CA 0.134 53.273 53.050 0.148 0.000 0.867 91 N CB 0.596 39.245 38.487 0.269 0.000 1.043 91 N HN 0.278 nan 8.380 nan 0.000 0.516 92 E N -0.457 119.839 120.200 0.159 0.000 3.547 92 E HA -0.185 4.165 4.350 -0.000 0.000 0.309 92 E C -0.980 175.536 176.600 -0.140 0.000 0.855 92 E CA 0.462 56.845 56.400 -0.028 0.000 1.122 92 E CB -1.478 27.997 29.700 -0.375 0.000 1.569 92 E HN 0.283 nan 8.360 nan 0.000 0.429 93 F N 0.507 120.632 119.950 0.292 0.000 2.509 93 F HA 0.300 4.827 4.527 -0.000 0.000 0.344 93 F C 1.243 177.211 175.800 0.280 0.000 1.197 93 F CA -0.301 57.817 58.000 0.197 0.000 1.294 93 F CB -0.222 38.838 39.000 0.101 0.000 1.643 93 F HN 0.002 nan 8.300 nan 0.000 0.596 94 F N 0.256 120.217 119.950 0.019 0.000 2.206 94 F HA -0.149 4.378 4.527 0.000 0.000 0.298 94 F C 2.432 178.171 175.800 -0.102 0.000 1.090 94 F CA 0.479 58.461 58.000 -0.030 0.000 1.323 94 F CB -0.133 38.847 39.000 -0.033 0.000 1.028 94 F HN 0.456 nan 8.300 nan 0.000 0.492 95 A N 0.820 123.677 122.820 0.061 0.000 1.883 95 A HA -0.151 4.169 4.320 -0.000 0.000 0.217 95 A C -0.478 176.660 177.584 -0.744 0.000 1.186 95 A CA 1.673 53.569 52.037 -0.234 0.000 0.624 95 A CB -1.923 17.022 19.000 -0.093 0.000 0.822 95 A HN 0.218 nan 8.150 nan 0.000 0.444 96 P HA -0.006 nan 4.420 nan 0.000 0.215 96 P C 1.657 178.798 177.300 -0.265 0.000 1.157 96 P CA 1.783 64.447 63.100 -0.728 0.000 0.856 96 P CB -0.200 31.306 31.700 -0.323 0.000 0.786 97 A N 0.344 123.090 122.820 -0.124 0.000 2.070 97 A HA -0.171 4.149 4.320 -0.000 0.000 0.220 97 A C 2.372 179.906 177.584 -0.084 0.000 1.159 97 A CA 2.104 54.099 52.037 -0.070 0.000 0.656 97 A CB -1.641 17.329 19.000 -0.051 0.000 0.800 97 A HN 0.347 nan 8.150 nan 0.000 0.453 98 S N -0.400 115.239 115.700 -0.102 0.000 2.387 98 S HA -0.122 4.348 4.470 -0.000 0.000 0.226 98 S C 1.873 176.443 174.600 -0.051 0.000 1.026 98 S CA 1.300 59.459 58.200 -0.068 0.000 0.972 98 S CB -0.526 62.648 63.200 -0.045 0.000 0.814 98 S HN 0.473 nan 8.310 nan 0.000 0.477 99 L N 1.400 122.578 121.223 -0.075 0.000 2.046 99 L HA 0.135 4.475 4.340 -0.000 0.000 0.208 99 L C 2.245 179.114 176.870 -0.001 0.000 1.077 99 L CA 1.453 56.283 54.840 -0.017 0.000 0.747 99 L CB -0.830 41.229 42.059 -0.000 0.000 0.896 99 L HN 0.388 nan 8.230 nan 0.000 0.432 100 L N -0.903 120.311 121.223 -0.016 0.000 1.932 100 L HA -0.129 4.211 4.340 -0.000 0.000 0.217 100 L C 0.360 177.226 176.870 -0.006 0.000 1.077 100 L CA 1.452 56.290 54.840 -0.003 0.000 0.765 100 L CB -0.352 41.704 42.059 -0.006 0.000 0.888 100 L HN 0.249 nan 8.230 nan 0.000 0.433 101 L N -3.552 117.660 121.223 -0.019 0.000 2.457 101 L HA 0.376 4.716 4.340 -0.000 0.000 0.266 101 L C -2.432 174.420 176.870 -0.030 0.000 0.979 101 L CA -1.535 53.293 54.840 -0.020 0.000 0.857 101 L CB 0.981 43.028 42.059 -0.021 0.000 1.213 101 L HN -0.217 nan 8.230 nan 0.000 0.418 102 P HA -0.002 nan 4.420 nan 0.000 0.288 102 P C -0.221 177.061 177.300 -0.030 0.000 1.448 102 P CA 0.587 63.672 63.100 -0.024 0.000 0.764 102 P CB 0.099 31.794 31.700 -0.009 0.000 1.472 103 D N 1.012 121.390 120.400 -0.038 0.000 2.125 103 D HA 0.008 4.648 4.640 -0.000 0.000 0.266 103 D C 1.135 177.399 176.300 -0.059 0.000 1.124 103 D CA 0.492 54.468 54.000 -0.040 0.000 0.913 103 D CB -0.950 39.828 40.800 -0.037 0.000 0.964 103 D HN -0.035 nan 8.370 nan 0.000 0.370 104 A N 0.915 123.689 122.820 -0.076 0.000 3.026 104 A HA 0.343 4.663 4.320 -0.000 0.000 0.272 104 A C -0.283 177.192 177.584 -0.182 0.000 1.782 104 A CA -0.039 51.933 52.037 -0.108 0.000 1.451 104 A CB -0.685 18.254 19.000 -0.101 0.000 1.081 104 A HN 0.105 nan 8.150 nan 0.000 0.611 105 V N 3.753 123.570 119.914 -0.162 0.000 2.320 105 V HA 0.170 4.290 4.120 -0.000 0.000 0.257 105 V C -1.986 174.036 176.094 -0.120 0.000 0.996 105 V CA -1.127 61.043 62.300 -0.218 0.000 0.928 105 V CB 0.390 32.141 31.823 -0.119 0.000 1.169 105 V HN 0.641 nan 8.190 nan 0.000 0.475 106 P HA 0.189 nan 4.420 nan 0.000 0.273 106 P C -0.404 176.965 177.300 0.115 0.000 1.252 106 P CA -0.160 62.945 63.100 0.007 0.000 0.809 106 P CB 0.730 32.444 31.700 0.024 0.000 1.017 107 L N 0.408 121.694 121.223 0.105 0.000 2.470 107 L HA 0.201 4.541 4.340 -0.000 0.000 0.253 107 L C 0.092 177.010 176.870 0.081 0.000 1.163 107 L CA -0.348 54.555 54.840 0.104 0.000 0.932 107 L CB 0.020 42.117 42.059 0.064 0.000 1.213 107 L HN 0.600 nan 8.230 nan 0.000 0.485 108 E N 0.000 120.256 120.200 0.093 0.000 2.725 108 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 108 E CA 0.000 56.420 56.400 0.033 0.000 0.976 108 E CB 0.000 29.700 29.700 0.001 0.000 0.812 108 E HN 0.000 nan 8.360 nan 0.000 0.440