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 2a9q_1_A DATA FIRST_RESID 2 DATA SEQUENCE KKILIVDDEK PISDIIKFNM TKEGYEVVTA FNGREALEQF EAEQPDIIIL DATA SEQUENCE DLXXXXXDGL EVAKTIRKTS SVPILMLSAK DSEFDKVIGL ELGADDYVTK DATA SEQUENCE PFSNRELQAR VKALLRR 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 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.727 176.600 0.211 0.000 0.988 2 K CA 0.000 56.391 56.287 0.174 0.000 0.838 2 K CB 0.000 32.673 32.500 0.288 0.000 1.064 3 K N 3.281 123.749 120.400 0.113 0.000 2.274 3 K HA 0.592 4.912 4.320 0.001 0.000 0.262 3 K C -0.566 176.029 176.600 -0.009 0.000 0.961 3 K CA -0.598 55.726 56.287 0.061 0.000 0.833 3 K CB 0.696 33.216 32.500 0.034 0.000 1.102 3 K HN 0.500 nan 8.250 nan 0.000 0.436 4 I N 4.760 125.303 120.570 -0.045 0.000 2.460 4 I HA 0.300 4.470 4.170 0.001 0.000 0.298 4 I C -0.852 175.221 176.117 -0.073 0.000 0.989 4 I CA -1.297 59.934 61.300 -0.115 0.000 1.173 4 I CB 1.353 39.227 38.000 -0.210 0.000 1.338 4 I HN 0.527 nan 8.210 nan 0.000 0.456 5 L N 7.444 128.621 121.223 -0.077 0.000 2.295 5 L HA 0.517 4.857 4.340 0.001 0.000 0.281 5 L C -0.659 176.149 176.870 -0.104 0.000 1.018 5 L CA -0.321 54.476 54.840 -0.071 0.000 0.841 5 L CB 0.615 42.656 42.059 -0.030 0.000 1.218 5 L HN 0.409 nan 8.230 nan 0.000 0.424 6 I N 5.878 126.377 120.570 -0.118 0.000 2.322 6 I HA 0.225 4.395 4.170 0.001 0.000 0.292 6 I C -0.338 175.679 176.117 -0.166 0.000 1.060 6 I CA -0.277 60.945 61.300 -0.130 0.000 1.309 6 I CB 1.159 39.097 38.000 -0.102 0.000 1.415 6 I HN 0.295 nan 8.210 nan 0.000 0.492 7 V N 6.360 126.189 119.914 -0.143 0.000 2.294 7 V HA 0.396 4.516 4.120 0.001 0.000 0.272 7 V C -0.324 175.715 176.094 -0.093 0.000 1.027 7 V CA -0.255 61.960 62.300 -0.141 0.000 0.823 7 V CB 0.917 32.674 31.823 -0.109 0.000 1.030 7 V HN 0.633 nan 8.190 nan 0.000 0.457 8 D N 3.276 123.634 120.400 -0.070 0.000 2.927 8 D HA 0.252 4.893 4.640 0.001 0.000 0.219 8 D C -0.789 175.644 176.300 0.222 0.000 1.248 8 D CA -0.293 53.736 54.000 0.048 0.000 0.861 8 D CB 2.844 43.681 40.800 0.061 0.000 1.677 8 D HN 0.597 nan 8.370 nan 0.000 0.511 9 D N 1.280 121.809 120.400 0.215 0.000 2.501 9 D HA 0.109 4.749 4.640 0.001 0.000 0.224 9 D C -0.630 175.768 176.300 0.163 0.000 1.202 9 D CA -0.122 54.031 54.000 0.256 0.000 0.829 9 D CB 0.293 41.179 40.800 0.142 0.000 1.023 9 D HN 0.270 nan 8.370 nan 0.000 0.499 10 E N 0.607 120.908 120.200 0.168 0.000 2.235 10 E HA 0.248 4.599 4.350 0.001 0.000 0.252 10 E C 0.592 177.262 176.600 0.117 0.000 0.886 10 E CA -0.670 55.786 56.400 0.094 0.000 0.767 10 E CB 2.778 32.525 29.700 0.079 0.000 1.205 10 E HN -0.216 nan 8.360 nan 0.000 0.421 11 K N 2.679 123.100 120.400 0.034 0.000 2.015 11 K HA -0.164 4.157 4.320 0.001 0.000 0.216 11 K C -0.888 175.762 176.600 0.083 0.000 1.052 11 K CA 1.915 58.226 56.287 0.041 0.000 0.937 11 K CB -0.731 31.718 32.500 -0.084 0.000 0.719 11 K HN 0.285 nan 8.250 nan 0.000 0.446 12 P HA -0.232 nan 4.420 nan 0.000 0.216 12 P C 1.328 178.676 177.300 0.080 0.000 1.167 12 P CA 1.384 64.511 63.100 0.045 0.000 0.914 12 P CB -0.047 31.668 31.700 0.024 0.000 0.793 13 I N -0.967 119.666 120.570 0.104 0.000 2.315 13 I HA -0.156 4.014 4.170 0.001 0.000 0.248 13 I C 2.410 178.633 176.117 0.178 0.000 1.117 13 I CA 1.806 63.200 61.300 0.157 0.000 1.404 13 I CB -2.015 36.091 38.000 0.178 0.000 1.071 13 I HN 0.058 nan 8.210 nan 0.000 0.419 14 S N 0.753 116.557 115.700 0.174 0.000 2.382 14 S HA -0.204 4.267 4.470 0.001 0.000 0.228 14 S C 1.664 176.369 174.600 0.175 0.000 1.027 14 S CA 1.635 59.943 58.200 0.180 0.000 0.991 14 S CB -0.213 63.160 63.200 0.289 0.000 0.823 14 S HN 0.352 nan 8.310 nan 0.000 0.469 15 D N 0.993 121.494 120.400 0.167 0.000 2.104 15 D HA -0.064 4.577 4.640 0.001 0.000 0.194 15 D C 1.764 178.168 176.300 0.172 0.000 0.994 15 D CA 1.418 55.509 54.000 0.151 0.000 0.830 15 D CB -0.341 40.519 40.800 0.100 0.000 0.959 15 D HN 0.433 nan 8.370 nan 0.000 0.452 16 I N 0.176 120.839 120.570 0.155 0.000 2.142 16 I HA -0.204 3.967 4.170 0.001 0.000 0.240 16 I C 2.203 178.484 176.117 0.272 0.000 1.078 16 I CA 0.816 62.223 61.300 0.179 0.000 1.343 16 I CB -0.168 37.912 38.000 0.134 0.000 1.046 16 I HN 0.016 nan 8.210 nan 0.000 0.405 17 I N 0.307 121.030 120.570 0.256 0.000 2.127 17 I HA -0.356 3.815 4.170 0.001 0.000 0.241 17 I C 2.572 178.785 176.117 0.160 0.000 1.075 17 I CA 1.616 63.032 61.300 0.193 0.000 1.334 17 I CB -0.546 37.506 38.000 0.087 0.000 1.040 17 I HN 0.183 nan 8.210 nan 0.000 0.405 18 K N 0.887 121.375 120.400 0.145 0.000 2.074 18 K HA -0.273 4.047 4.320 0.001 0.000 0.209 18 K C 2.288 178.986 176.600 0.164 0.000 1.048 18 K CA 1.929 58.293 56.287 0.127 0.000 0.926 18 K CB -0.332 32.241 32.500 0.122 0.000 0.713 18 K HN 0.246 nan 8.250 nan 0.000 0.444 19 F N 1.800 121.794 119.950 0.073 0.000 2.075 19 F HA -0.237 4.290 4.527 0.000 0.000 0.297 19 F C 1.866 177.709 175.800 0.072 0.000 1.113 19 F CA 2.000 60.040 58.000 0.066 0.000 1.218 19 F CB -0.555 38.480 39.000 0.060 0.000 0.984 19 F HN 0.112 nan 8.300 nan 0.000 0.472 20 N N 0.240 119.109 118.700 0.283 0.000 2.013 20 N HA -0.204 4.537 4.740 0.001 0.000 0.195 20 N C 1.825 177.372 175.510 0.061 0.000 1.051 20 N CA 2.172 55.322 53.050 0.167 0.000 0.851 20 N CB -0.417 38.236 38.487 0.276 0.000 1.044 20 N HN 0.207 nan 8.380 nan 0.000 0.422 21 M N 0.126 119.795 119.600 0.115 0.000 2.337 21 M HA -0.091 4.389 4.480 0.001 0.000 0.261 21 M C 1.496 177.894 176.300 0.162 0.000 1.067 21 M CA 1.253 56.662 55.300 0.181 0.000 1.074 21 M CB -1.340 31.322 32.600 0.103 0.000 1.395 21 M HN 0.163 nan 8.290 nan 0.000 0.431 22 T N 0.133 114.695 114.554 0.013 0.000 2.937 22 T HA -0.007 4.344 4.350 0.001 0.000 0.260 22 T C 1.923 176.545 174.700 -0.130 0.000 1.051 22 T CA 0.599 62.671 62.100 -0.046 0.000 1.141 22 T CB 0.194 69.018 68.868 -0.074 0.000 0.879 22 T HN 0.285 nan 8.240 nan 0.000 0.459 23 K N 1.477 121.738 120.400 -0.233 0.000 2.032 23 K HA -0.109 4.212 4.320 0.001 0.000 0.209 23 K C 2.111 178.632 176.600 -0.133 0.000 1.048 23 K CA 1.276 57.424 56.287 -0.231 0.000 0.927 23 K CB -0.351 31.978 32.500 -0.285 0.000 0.712 23 K HN 0.243 nan 8.250 nan 0.000 0.441 24 E N -0.035 120.114 120.200 -0.084 0.000 2.472 24 E HA -0.069 4.281 4.350 0.001 0.000 0.200 24 E C 0.620 177.071 176.600 -0.248 0.000 1.046 24 E CA 0.797 57.135 56.400 -0.104 0.000 0.871 24 E CB -0.199 29.504 29.700 0.004 0.000 0.806 24 E HN 0.522 nan 8.360 nan 0.000 0.533 25 G N -1.022 107.657 108.800 -0.202 0.000 2.131 25 G HA2 -0.281 3.679 3.960 0.001 0.000 0.201 25 G HA3 -0.281 3.679 3.960 0.001 0.000 0.201 25 G C -0.295 174.450 174.900 -0.258 0.000 1.000 25 G CA 0.026 44.991 45.100 -0.226 0.000 0.680 25 G HN 0.246 nan 8.290 nan 0.000 0.514 26 Y N 0.286 120.563 120.300 -0.038 0.000 2.307 26 Y HA 0.529 5.079 4.550 0.000 0.000 0.324 26 Y C 1.033 176.916 175.900 -0.029 0.000 1.238 26 Y CA -0.457 57.626 58.100 -0.029 0.000 1.280 26 Y CB 0.801 39.245 38.460 -0.026 0.000 1.248 26 Y HN 0.239 nan 8.280 nan 0.000 0.508 27 E N 0.962 121.256 120.200 0.157 0.000 2.373 27 E HA 0.308 4.659 4.350 0.001 0.000 0.267 27 E C -1.473 175.171 176.600 0.074 0.000 1.032 27 E CA -0.223 56.227 56.400 0.083 0.000 0.889 27 E CB 0.734 30.467 29.700 0.055 0.000 0.984 27 E HN 0.332 nan 8.360 nan 0.000 0.425 28 V N 5.246 125.185 119.914 0.041 0.000 2.444 28 V HA 0.233 4.354 4.120 0.001 0.000 0.294 28 V C -0.591 175.501 176.094 -0.004 0.000 1.022 28 V CA -0.771 61.538 62.300 0.014 0.000 0.850 28 V CB 1.846 33.682 31.823 0.022 0.000 0.992 28 V HN 0.465 nan 8.190 nan 0.000 0.426 29 V N 4.041 123.938 119.914 -0.027 0.000 2.481 29 V HA 0.572 4.692 4.120 0.001 0.000 0.286 29 V C 0.375 176.410 176.094 -0.099 0.000 1.042 29 V CA -0.503 61.768 62.300 -0.047 0.000 0.928 29 V CB 1.799 33.596 31.823 -0.043 0.000 0.986 29 V HN 0.965 nan 8.190 nan 0.000 0.462 30 T N 1.671 116.137 114.554 -0.147 0.000 2.797 30 T HA 0.837 5.187 4.350 0.001 0.000 0.279 30 T C -0.230 174.180 174.700 -0.483 0.000 0.991 30 T CA -0.492 61.413 62.100 -0.324 0.000 0.979 30 T CB 1.698 70.363 68.868 -0.339 0.000 0.943 30 T HN 1.025 nan 8.240 nan 0.000 0.444 31 A N 1.968 124.472 122.820 -0.527 0.000 2.356 31 A HA 0.830 5.150 4.320 0.001 0.000 0.323 31 A C -0.332 176.858 177.584 -0.657 0.000 1.119 31 A CA -1.053 50.693 52.037 -0.485 0.000 0.790 31 A CB 0.777 19.654 19.000 -0.206 0.000 1.273 31 A HN 0.871 nan 8.150 nan 0.000 0.452 32 F N 0.318 120.274 119.950 0.009 0.000 2.706 32 F HA 0.211 4.739 4.527 0.002 0.000 0.313 32 F C 0.602 176.406 175.800 0.005 0.000 1.096 32 F CA 0.110 58.115 58.000 0.008 0.000 1.219 32 F CB 0.470 39.477 39.000 0.010 0.000 1.051 32 F HN 0.752 nan 8.300 nan 0.000 0.568 33 N N -1.924 116.839 118.700 0.105 0.000 3.046 33 N HA 0.308 5.048 4.740 0.001 0.000 0.243 33 N C 0.429 175.958 175.510 0.031 0.000 1.452 33 N CA -0.434 52.659 53.050 0.072 0.000 0.882 33 N CB 0.566 39.103 38.487 0.082 0.000 1.425 33 N HN -0.129 nan 8.380 nan 0.000 0.517 34 G N -0.875 107.938 108.800 0.021 0.000 2.744 34 G HA2 -0.142 3.819 3.960 0.001 0.000 0.211 34 G HA3 -0.142 3.819 3.960 0.001 0.000 0.211 34 G C 1.028 175.937 174.900 0.016 0.000 1.143 34 G CA 0.183 45.287 45.100 0.007 0.000 0.788 34 G HN 0.560 nan 8.290 nan 0.000 0.534 35 R N 0.298 120.813 120.500 0.025 0.000 2.080 35 R HA 0.055 4.395 4.340 0.001 0.000 0.222 35 R C 2.173 178.491 176.300 0.031 0.000 1.107 35 R CA 1.040 57.158 56.100 0.030 0.000 0.980 35 R CB -0.177 30.142 30.300 0.031 0.000 0.879 35 R HN 0.395 nan 8.270 nan 0.000 0.439 36 E N 0.337 120.555 120.200 0.029 0.000 2.021 36 E HA -0.222 4.129 4.350 0.001 0.000 0.200 36 E C 1.952 178.555 176.600 0.006 0.000 1.015 36 E CA 1.731 58.141 56.400 0.017 0.000 0.824 36 E CB -0.231 29.478 29.700 0.014 0.000 0.762 36 E HN 0.416 nan 8.360 nan 0.000 0.454 37 A N 1.139 123.954 122.820 -0.008 0.000 1.909 37 A HA -0.283 4.038 4.320 0.001 0.000 0.221 37 A C 2.228 179.860 177.584 0.078 0.000 1.223 37 A CA 2.040 54.079 52.037 0.003 0.000 0.658 37 A CB -1.162 17.821 19.000 -0.028 0.000 0.831 37 A HN 0.247 nan 8.150 nan 0.000 0.462 38 L N -1.189 120.082 121.223 0.080 0.000 2.131 38 L HA -0.207 4.133 4.340 0.001 0.000 0.210 38 L C 2.595 179.558 176.870 0.154 0.000 1.092 38 L CA 1.707 56.641 54.840 0.157 0.000 0.759 38 L CB -0.705 41.413 42.059 0.099 0.000 0.903 38 L HN 0.514 nan 8.230 nan 0.000 0.435 39 E N -0.327 119.920 120.200 0.077 0.000 2.076 39 E HA -0.213 4.137 4.350 0.001 0.000 0.190 39 E C 2.197 178.808 176.600 0.018 0.000 0.979 39 E CA 0.726 57.148 56.400 0.036 0.000 0.807 39 E CB 0.036 29.750 29.700 0.023 0.000 0.761 39 E HN 0.334 nan 8.360 nan 0.000 0.454 40 Q N 0.321 120.140 119.800 0.032 0.000 2.123 40 Q HA -0.135 4.205 4.340 0.001 0.000 0.199 40 Q C 1.797 177.821 176.000 0.040 0.000 0.966 40 Q CA 0.987 56.798 55.803 0.015 0.000 0.845 40 Q CB -0.271 28.466 28.738 -0.002 0.000 0.907 40 Q HN 0.262 nan 8.270 nan 0.000 0.439 41 F N 1.083 121.007 119.950 -0.043 0.000 2.126 41 F HA -0.192 4.336 4.527 0.000 0.000 0.299 41 F C 1.689 177.471 175.800 -0.029 0.000 1.096 41 F CA 1.696 59.672 58.000 -0.039 0.000 1.255 41 F CB -0.089 38.887 39.000 -0.039 0.000 0.997 41 F HN 0.093 nan 8.300 nan 0.000 0.479 42 E N 0.175 120.118 120.200 -0.428 0.000 2.216 42 E HA -0.027 4.324 4.350 0.001 0.000 0.192 42 E C 2.286 178.688 176.600 -0.330 0.000 0.988 42 E CA 0.944 57.015 56.400 -0.547 0.000 0.834 42 E CB -0.331 29.223 29.700 -0.243 0.000 0.772 42 E HN 0.516 nan 8.360 nan 0.000 0.479 43 A N 0.672 123.378 122.820 -0.191 0.000 2.030 43 A HA -0.020 4.300 4.320 0.001 0.000 0.215 43 A C 1.698 179.218 177.584 -0.106 0.000 1.164 43 A CA 0.664 52.631 52.037 -0.118 0.000 0.697 43 A CB 0.287 19.246 19.000 -0.067 0.000 0.827 43 A HN -0.018 nan 8.150 nan 0.000 0.457 44 E N -0.369 119.764 120.200 -0.112 0.000 2.606 44 E HA 0.005 4.356 4.350 0.001 0.000 0.224 44 E C -0.570 175.982 176.600 -0.080 0.000 0.930 44 E CA 0.367 56.724 56.400 -0.072 0.000 1.125 44 E CB 0.068 29.745 29.700 -0.040 0.000 1.123 44 E HN 0.820 nan 8.360 nan 0.000 0.522 45 Q N 1.758 121.464 119.800 -0.157 0.000 2.374 45 Q HA -0.146 4.195 4.340 0.001 0.000 0.363 45 Q C -2.267 173.730 176.000 -0.005 0.000 1.274 45 Q CA 0.200 55.917 55.803 -0.143 0.000 1.135 45 Q CB -1.607 27.025 28.738 -0.177 0.000 1.271 45 Q HN 0.036 nan 8.270 nan 0.000 0.304 46 P HA 0.059 nan 4.420 nan 0.000 0.274 46 P C -0.043 177.290 177.300 0.055 0.000 1.246 46 P CA -0.229 62.901 63.100 0.050 0.000 0.795 46 P CB 0.688 32.420 31.700 0.053 0.000 1.006 47 D N 0.118 120.533 120.400 0.025 0.000 2.234 47 D HA 0.071 4.712 4.640 0.001 0.000 0.205 47 D C 0.860 177.157 176.300 -0.005 0.000 0.962 47 D CA 1.090 55.102 54.000 0.019 0.000 0.855 47 D CB 0.648 41.462 40.800 0.024 0.000 0.951 47 D HN 0.336 nan 8.370 nan 0.000 0.500 48 I N -0.199 120.350 120.570 -0.035 0.000 3.006 48 I HA 0.313 4.484 4.170 0.001 0.000 0.306 48 I C -1.834 174.237 176.117 -0.076 0.000 1.250 48 I CA -0.874 60.385 61.300 -0.067 0.000 0.996 48 I CB 2.750 40.683 38.000 -0.112 0.000 1.261 48 I HN -0.327 nan 8.210 nan 0.000 0.442 49 I N 6.593 127.106 120.570 -0.094 0.000 2.439 49 I HA 0.421 4.591 4.170 0.001 0.000 0.285 49 I C -0.480 175.556 176.117 -0.135 0.000 1.021 49 I CA -0.564 60.671 61.300 -0.108 0.000 1.091 49 I CB 1.763 39.692 38.000 -0.118 0.000 1.242 49 I HN 0.357 nan 8.210 nan 0.000 0.439 50 I N 6.150 126.633 120.570 -0.146 0.000 2.499 50 I HA 0.359 4.530 4.170 0.001 0.000 0.296 50 I C -0.763 175.262 176.117 -0.152 0.000 0.992 50 I CA -0.782 60.418 61.300 -0.166 0.000 1.297 50 I CB 1.806 39.695 38.000 -0.185 0.000 1.410 50 I HN 0.320 nan 8.210 nan 0.000 0.507 51 L N 4.999 126.125 121.223 -0.163 0.000 2.457 51 L HA 0.383 4.723 4.340 0.001 0.000 0.266 51 L C -1.055 175.731 176.870 -0.140 0.000 0.979 51 L CA -0.158 54.597 54.840 -0.141 0.000 0.857 51 L CB 1.261 43.235 42.059 -0.142 0.000 1.213 51 L HN 0.395 nan 8.230 nan 0.000 0.418 52 D N 5.247 125.588 120.400 -0.097 0.000 2.473 52 D HA 0.281 4.921 4.640 0.001 0.000 0.226 52 D C 0.502 176.783 176.300 -0.032 0.000 1.089 52 D CA -0.314 53.645 54.000 -0.069 0.000 0.883 52 D CB 0.754 41.534 40.800 -0.033 0.000 1.029 52 D HN 0.340 nan 8.370 nan 0.000 0.517 60 G N 2.220 111.013 108.800 -0.012 0.000 2.631 60 G HA2 -0.237 3.724 3.960 0.001 0.000 0.221 60 G HA3 -0.237 3.724 3.960 0.001 0.000 0.221 60 G C 1.548 176.424 174.900 -0.040 0.000 1.095 60 G CA 0.775 45.855 45.100 -0.032 0.000 0.727 60 G HN 0.529 nan 8.290 nan 0.000 0.587 61 L N -0.495 120.714 121.223 -0.023 0.000 2.093 61 L HA -0.019 4.321 4.340 0.001 0.000 0.208 61 L C 2.906 179.757 176.870 -0.031 0.000 1.085 61 L CA 1.040 55.865 54.840 -0.025 0.000 0.755 61 L CB -0.203 41.851 42.059 -0.008 0.000 0.904 61 L HN 0.171 nan 8.230 nan 0.000 0.435 62 E N -0.192 119.994 120.200 -0.024 0.000 2.046 62 E HA -0.148 4.203 4.350 0.001 0.000 0.190 62 E C 2.323 178.899 176.600 -0.040 0.000 0.982 62 E CA 1.287 57.672 56.400 -0.025 0.000 0.800 62 E CB -0.120 29.573 29.700 -0.011 0.000 0.756 62 E HN 0.267 nan 8.360 nan 0.000 0.449 63 V N 2.060 121.947 119.914 -0.045 0.000 2.252 63 V HA -0.376 3.745 4.120 0.001 0.000 0.255 63 V C 2.526 178.551 176.094 -0.115 0.000 1.071 63 V CA 2.336 64.594 62.300 -0.071 0.000 1.050 63 V CB -1.203 30.578 31.823 -0.069 0.000 0.654 63 V HN 0.288 nan 8.190 nan 0.000 0.448 64 A N 0.194 122.949 122.820 -0.107 0.000 1.851 64 A HA -0.308 4.013 4.320 0.001 0.000 0.216 64 A C 2.358 179.872 177.584 -0.116 0.000 1.195 64 A CA 2.507 54.468 52.037 -0.126 0.000 0.622 64 A CB -0.650 18.292 19.000 -0.096 0.000 0.831 64 A HN 0.609 nan 8.150 nan 0.000 0.444 65 K N -0.862 119.491 120.400 -0.078 0.000 2.103 65 K HA -0.190 4.131 4.320 0.001 0.000 0.207 65 K C 2.059 178.621 176.600 -0.062 0.000 1.048 65 K CA 2.178 58.428 56.287 -0.060 0.000 0.930 65 K CB -0.411 32.065 32.500 -0.040 0.000 0.716 65 K HN 0.513 nan 8.250 nan 0.000 0.444 66 T N -0.542 113.973 114.554 -0.065 0.000 2.985 66 T HA -0.009 4.342 4.350 0.001 0.000 0.266 66 T C 1.824 176.476 174.700 -0.079 0.000 1.076 66 T CA 0.773 62.844 62.100 -0.047 0.000 1.135 66 T CB -0.165 68.693 68.868 -0.017 0.000 0.890 66 T HN 0.271 nan 8.240 nan 0.000 0.480 67 I N 0.741 121.198 120.570 -0.188 0.000 2.179 67 I HA -0.077 4.093 4.170 0.001 0.000 0.242 67 I C 2.864 178.847 176.117 -0.223 0.000 1.088 67 I CA 1.053 62.115 61.300 -0.396 0.000 1.357 67 I CB -0.170 37.453 38.000 -0.627 0.000 1.051 67 I HN 0.081 nan 8.210 nan 0.000 0.409 68 R N 1.128 121.540 120.500 -0.148 0.000 2.241 68 R HA -0.099 4.241 4.340 0.001 0.000 0.224 68 R C 1.792 178.072 176.300 -0.033 0.000 1.101 68 R CA 0.840 56.891 56.100 -0.083 0.000 0.995 68 R CB -0.436 29.821 30.300 -0.071 0.000 0.870 68 R HN 0.488 nan 8.270 nan 0.000 0.463 69 K N -0.332 120.057 120.400 -0.019 0.000 2.504 69 K HA 0.003 4.324 4.320 0.001 0.000 0.195 69 K C 0.814 177.433 176.600 0.031 0.000 1.036 69 K CA 1.238 57.529 56.287 0.006 0.000 0.984 69 K CB 0.354 32.861 32.500 0.011 0.000 0.788 69 K HN 0.151 nan 8.250 nan 0.000 0.488 70 T N -2.240 112.348 114.554 0.056 0.000 3.028 70 T HA 0.051 4.401 4.350 0.001 0.000 0.262 70 T C 0.241 175.020 174.700 0.132 0.000 0.916 70 T CA -0.404 61.759 62.100 0.106 0.000 0.873 70 T CB 0.833 69.815 68.868 0.190 0.000 1.232 70 T HN 0.072 nan 8.240 nan 0.000 0.529 71 S N 0.963 116.729 115.700 0.109 0.000 2.547 71 S HA 0.486 4.956 4.470 0.001 0.000 0.270 71 S C 0.038 174.658 174.600 0.034 0.000 1.150 71 S CA -0.062 58.210 58.200 0.120 0.000 0.850 71 S CB 1.601 64.976 63.200 0.291 0.000 1.118 71 S HN 0.199 nan 8.310 nan 0.000 0.461 72 S N 2.120 117.838 115.700 0.030 0.000 2.577 72 S HA 0.206 4.677 4.470 0.001 0.000 0.219 72 S C 0.720 175.315 174.600 -0.007 0.000 0.962 72 S CA 0.026 58.226 58.200 -0.001 0.000 0.921 72 S CB -0.003 63.199 63.200 0.003 0.000 0.789 72 S HN 1.075 nan 8.310 nan 0.000 0.497 73 V N 3.893 123.816 119.914 0.015 0.000 2.780 73 V HA 0.071 4.191 4.120 0.001 0.000 0.301 73 V C -2.451 173.619 176.094 -0.042 0.000 1.168 73 V CA -1.067 61.238 62.300 0.009 0.000 1.305 73 V CB 0.117 31.980 31.823 0.066 0.000 0.858 73 V HN 0.265 nan 8.190 nan 0.000 0.502 74 P HA 0.266 nan 4.420 nan 0.000 0.267 74 P C -0.712 176.538 177.300 -0.084 0.000 1.209 74 P CA 0.121 63.187 63.100 -0.057 0.000 0.763 74 P CB 0.390 32.061 31.700 -0.048 0.000 0.816 75 I N 3.697 124.211 120.570 -0.094 0.000 2.498 75 I HA 0.421 4.592 4.170 0.001 0.000 0.301 75 I C 0.070 176.125 176.117 -0.104 0.000 0.984 75 I CA -0.424 60.808 61.300 -0.114 0.000 1.204 75 I CB 1.335 39.261 38.000 -0.123 0.000 1.362 75 I HN 0.204 nan 8.210 nan 0.000 0.471 76 L N 6.514 127.661 121.223 -0.126 0.000 2.415 76 L HA 0.563 4.904 4.340 0.001 0.000 0.268 76 L C -0.988 175.770 176.870 -0.187 0.000 0.984 76 L CA -0.512 54.248 54.840 -0.133 0.000 0.853 76 L CB 1.032 43.011 42.059 -0.134 0.000 1.215 76 L HN 0.644 nan 8.230 nan 0.000 0.419 77 M N 4.690 124.153 119.600 -0.228 0.000 2.185 77 M HA 0.399 4.880 4.480 0.001 0.000 0.357 77 M C -1.276 174.728 176.300 -0.494 0.000 1.260 77 M CA -0.068 55.011 55.300 -0.367 0.000 1.124 77 M CB 0.859 33.184 32.600 -0.458 0.000 1.600 77 M HN 0.584 nan 8.290 nan 0.000 0.467 78 L N 3.053 124.036 121.223 -0.400 0.000 2.331 78 L HA 0.698 5.038 4.340 0.001 0.000 0.275 78 L C -0.458 176.228 176.870 -0.307 0.000 1.022 78 L CA -0.398 54.239 54.840 -0.339 0.000 0.812 78 L CB 2.084 43.989 42.059 -0.257 0.000 1.257 78 L HN 0.776 nan 8.230 nan 0.000 0.435 79 S N 0.661 116.248 115.700 -0.188 0.000 2.543 79 S HA 0.508 4.979 4.470 0.001 0.000 0.274 79 S C 0.214 174.857 174.600 0.071 0.000 1.149 79 S CA 0.124 58.291 58.200 -0.054 0.000 0.866 79 S CB 1.685 64.855 63.200 -0.050 0.000 1.111 79 S HN 0.691 nan 8.310 nan 0.000 0.457 80 A N 2.961 125.830 122.820 0.082 0.000 2.066 80 A HA 0.175 4.495 4.320 0.001 0.000 0.218 80 A C 0.831 178.482 177.584 0.111 0.000 1.157 80 A CA 0.806 52.901 52.037 0.096 0.000 0.670 80 A CB -0.504 18.542 19.000 0.076 0.000 0.804 80 A HN 0.773 nan 8.150 nan 0.000 0.453 81 K N 0.960 121.440 120.400 0.133 0.000 2.234 81 K HA 0.285 4.605 4.320 0.001 0.000 0.282 81 K C -1.072 175.643 176.600 0.192 0.000 1.039 81 K CA 0.010 56.385 56.287 0.146 0.000 0.928 81 K CB 0.912 33.496 32.500 0.140 0.000 1.039 81 K HN 0.234 nan 8.250 nan 0.000 0.470 82 D N 1.160 121.634 120.400 0.123 0.000 2.535 82 D HA -0.047 4.594 4.640 0.001 0.000 0.229 82 D C -0.225 176.092 176.300 0.028 0.000 1.238 82 D CA -0.384 53.669 54.000 0.088 0.000 0.824 82 D CB 0.127 40.977 40.800 0.084 0.000 1.045 82 D HN 0.480 nan 8.370 nan 0.000 0.500 83 S N 0.236 115.961 115.700 0.041 0.000 2.601 83 S HA 0.150 4.621 4.470 0.001 0.000 0.271 83 S C 1.396 175.999 174.600 0.006 0.000 1.305 83 S CA -0.145 58.075 58.200 0.034 0.000 1.022 83 S CB 2.249 65.491 63.200 0.070 0.000 0.940 83 S HN 0.213 nan 8.310 nan 0.000 0.525 84 E N 2.012 122.214 120.200 0.003 0.000 2.169 84 E HA -0.310 4.041 4.350 0.001 0.000 0.202 84 E C 1.439 178.038 176.600 -0.001 0.000 1.016 84 E CA 1.841 58.226 56.400 -0.024 0.000 0.817 84 E CB -0.591 29.110 29.700 0.001 0.000 0.736 84 E HN 0.774 nan 8.360 nan 0.000 0.462 85 F N 1.697 121.604 119.950 -0.071 0.000 2.146 85 F HA -0.135 4.392 4.527 0.001 0.000 0.298 85 F C 1.675 177.435 175.800 -0.067 0.000 1.096 85 F CA 1.883 59.850 58.000 -0.056 0.000 1.275 85 F CB -0.085 38.897 39.000 -0.030 0.000 1.008 85 F HN -0.055 nan 8.300 nan 0.000 0.480 86 D N 0.749 121.240 120.400 0.152 0.000 2.097 86 D HA -0.185 4.455 4.640 0.001 0.000 0.195 86 D C 2.123 178.251 176.300 -0.287 0.000 0.989 86 D CA 1.413 55.422 54.000 0.015 0.000 0.827 86 D CB -0.356 40.526 40.800 0.137 0.000 0.966 86 D HN 0.350 nan 8.370 nan 0.000 0.456 87 K N 0.360 120.492 120.400 -0.446 0.000 2.026 87 K HA -0.089 4.231 4.320 0.001 0.000 0.208 87 K C 2.182 178.507 176.600 -0.458 0.000 1.048 87 K CA 0.717 56.539 56.287 -0.774 0.000 0.929 87 K CB -0.037 32.147 32.500 -0.526 0.000 0.713 87 K HN -0.049 nan 8.250 nan 0.000 0.439 88 V N 2.346 122.082 119.914 -0.297 0.000 2.548 88 V HA -0.201 3.919 4.120 0.001 0.000 0.249 88 V C 2.080 178.030 176.094 -0.240 0.000 1.055 88 V CA 1.534 63.700 62.300 -0.225 0.000 1.065 88 V CB -0.673 31.043 31.823 -0.178 0.000 0.681 88 V HN 0.366 nan 8.190 nan 0.000 0.462 89 I N -0.178 120.181 120.570 -0.351 0.000 2.133 89 I HA 0.009 4.180 4.170 0.001 0.000 0.238 89 I C 2.562 178.607 176.117 -0.120 0.000 1.074 89 I CA 1.966 63.088 61.300 -0.296 0.000 1.342 89 I CB -1.687 36.039 38.000 -0.457 0.000 1.053 89 I HN 0.225 nan 8.210 nan 0.000 0.404 90 G N 2.149 110.937 108.800 -0.020 0.000 2.606 90 G HA2 -0.277 3.684 3.960 0.001 0.000 0.221 90 G HA3 -0.277 3.684 3.960 0.001 0.000 0.221 90 G C 1.717 176.650 174.900 0.056 0.000 1.152 90 G CA 1.699 46.861 45.100 0.104 0.000 0.765 90 G HN 0.457 nan 8.290 nan 0.000 0.595 91 L N -0.137 121.105 121.223 0.033 0.000 1.976 91 L HA -0.047 4.293 4.340 0.001 0.000 0.209 91 L C 2.950 179.802 176.870 -0.030 0.000 1.071 91 L CA 1.616 56.457 54.840 0.002 0.000 0.746 91 L CB -0.609 41.437 42.059 -0.022 0.000 0.890 91 L HN 0.279 nan 8.230 nan 0.000 0.432 92 E N -0.046 120.120 120.200 -0.057 0.000 2.065 92 E HA -0.282 4.069 4.350 0.001 0.000 0.201 92 E C 2.243 178.814 176.600 -0.049 0.000 1.016 92 E CA 1.363 57.727 56.400 -0.060 0.000 0.818 92 E CB -0.229 29.421 29.700 -0.084 0.000 0.749 92 E HN 0.264 nan 8.360 nan 0.000 0.453 93 L N -0.856 120.338 121.223 -0.050 0.000 1.965 93 L HA -0.242 4.098 4.340 0.001 0.000 0.226 93 L C 1.970 178.816 176.870 -0.040 0.000 1.083 93 L CA 2.535 57.350 54.840 -0.042 0.000 0.790 93 L CB -1.090 40.945 42.059 -0.040 0.000 0.898 93 L HN 0.529 nan 8.230 nan 0.000 0.439 94 G N -3.396 105.381 108.800 -0.039 0.000 4.611 94 G HA2 0.170 4.131 3.960 0.001 0.000 0.220 94 G HA3 0.170 4.131 3.960 0.001 0.000 0.220 94 G C 0.125 174.997 174.900 -0.046 0.000 0.717 94 G CA 0.099 45.173 45.100 -0.043 0.000 0.953 94 G HN 0.599 nan 8.290 nan 0.000 0.728 95 A N 0.523 123.323 122.820 -0.033 0.000 2.440 95 A HA 0.557 4.877 4.320 0.001 0.000 0.251 95 A C 0.755 178.329 177.584 -0.017 0.000 1.089 95 A CA 0.500 52.519 52.037 -0.029 0.000 0.779 95 A CB 0.385 19.384 19.000 -0.002 0.000 1.022 95 A HN 0.112 nan 8.150 nan 0.000 0.492 96 D N 0.102 120.485 120.400 -0.028 0.000 2.349 96 D HA 0.176 4.816 4.640 0.001 0.000 0.215 96 D C -0.150 176.146 176.300 -0.006 0.000 1.016 96 D CA 0.969 54.957 54.000 -0.020 0.000 0.870 96 D CB 0.409 41.191 40.800 -0.030 0.000 0.917 96 D HN 0.558 nan 8.370 nan 0.000 0.524 97 D N -1.404 118.999 120.400 0.005 0.000 2.694 97 D HA 0.155 4.795 4.640 0.001 0.000 0.260 97 D C -1.980 174.364 176.300 0.074 0.000 1.250 97 D CA -0.726 53.293 54.000 0.031 0.000 0.763 97 D CB 0.987 41.785 40.800 -0.004 0.000 1.311 97 D HN -0.168 nan 8.370 nan 0.000 0.420 98 Y N 1.907 122.181 120.300 -0.045 0.000 2.325 98 Y HA 0.445 4.996 4.550 0.001 0.000 0.336 98 Y C -1.706 174.176 175.900 -0.031 0.000 1.130 98 Y CA -0.504 57.570 58.100 -0.043 0.000 1.264 98 Y CB 0.739 39.177 38.460 -0.037 0.000 1.128 98 Y HN 0.152 nan 8.280 nan 0.000 0.469 99 V N 4.262 124.189 119.914 0.022 0.000 2.617 99 V HA 0.580 4.701 4.120 0.001 0.000 0.298 99 V C 0.175 176.311 176.094 0.071 0.000 1.048 99 V CA -0.360 61.981 62.300 0.068 0.000 0.964 99 V CB 1.828 33.632 31.823 -0.033 0.000 1.004 99 V HN 0.767 nan 8.190 nan 0.000 0.466 100 T N 1.315 115.976 114.554 0.179 0.000 2.859 100 T HA 0.649 5.000 4.350 0.001 0.000 0.281 100 T C -0.552 174.265 174.700 0.194 0.000 1.005 100 T CA -0.958 61.257 62.100 0.193 0.000 1.025 100 T CB 1.418 70.428 68.868 0.237 0.000 0.977 100 T HN 0.790 nan 8.240 nan 0.000 0.458 101 K N 2.084 122.602 120.400 0.197 0.000 2.098 101 K HA 0.660 4.981 4.320 0.001 0.000 0.258 101 K C -2.533 174.150 176.600 0.139 0.000 0.973 101 K CA -2.033 54.411 56.287 0.262 0.000 0.898 101 K CB 0.146 32.859 32.500 0.354 0.000 1.057 101 K HN 0.335 nan 8.250 nan 0.000 0.447 102 P HA -0.041 nan 4.420 nan 0.000 0.265 102 P C -1.033 176.301 177.300 0.057 0.000 1.193 102 P CA 0.071 63.171 63.100 -0.000 0.000 0.765 102 P CB 0.021 31.684 31.700 -0.063 0.000 0.823 103 F N -0.587 119.376 119.950 0.021 0.000 2.575 103 F HA 0.653 5.180 4.527 0.000 0.000 0.330 103 F C 0.121 175.935 175.800 0.024 0.000 1.056 103 F CA -1.549 56.465 58.000 0.023 0.000 0.964 103 F CB 1.036 40.047 39.000 0.018 0.000 1.258 103 F HN 0.263 nan 8.300 nan 0.000 0.484 104 S N 0.803 116.625 115.700 0.203 0.000 2.475 104 S HA 0.296 4.767 4.470 0.001 0.000 0.281 104 S C 0.152 174.914 174.600 0.270 0.000 1.198 104 S CA -0.551 57.725 58.200 0.127 0.000 1.063 104 S CB 0.257 63.515 63.200 0.096 0.000 0.972 104 S HN 0.809 nan 8.310 nan 0.000 0.486 105 N N 3.315 122.141 118.700 0.210 0.000 2.309 105 N HA -0.064 4.677 4.740 0.001 0.000 0.182 105 N C 1.930 177.560 175.510 0.199 0.000 1.018 105 N CA 0.937 54.162 53.050 0.292 0.000 0.876 105 N CB -0.002 38.614 38.487 0.215 0.000 0.972 105 N HN 0.625 nan 8.380 nan 0.000 0.434 106 R N 0.927 121.511 120.500 0.141 0.000 2.062 106 R HA -0.103 4.238 4.340 0.001 0.000 0.231 106 R C 2.035 178.395 176.300 0.099 0.000 1.136 106 R CA 1.051 57.215 56.100 0.106 0.000 0.948 106 R CB -0.426 29.921 30.300 0.079 0.000 0.845 106 R HN 0.366 nan 8.270 nan 0.000 0.430 107 E N 1.559 121.821 120.200 0.104 0.000 2.058 107 E HA -0.222 4.129 4.350 0.001 0.000 0.194 107 E C 2.097 178.740 176.600 0.072 0.000 0.997 107 E CA 1.071 57.523 56.400 0.086 0.000 0.801 107 E CB -0.076 29.680 29.700 0.095 0.000 0.746 107 E HN 0.283 nan 8.360 nan 0.000 0.450 108 L N 0.852 122.130 121.223 0.092 0.000 2.013 108 L HA -0.275 4.065 4.340 0.001 0.000 0.212 108 L C 2.765 179.638 176.870 0.005 0.000 1.073 108 L CA 2.220 57.064 54.840 0.007 0.000 0.753 108 L CB -0.348 41.683 42.059 -0.048 0.000 0.890 108 L HN 0.347 nan 8.230 nan 0.000 0.432 109 Q N -1.218 118.616 119.800 0.058 0.000 2.378 109 Q HA -0.046 4.294 4.340 0.001 0.000 0.205 109 Q C 1.872 177.914 176.000 0.070 0.000 0.954 109 Q CA 0.984 56.828 55.803 0.069 0.000 0.901 109 Q CB -0.211 28.600 28.738 0.121 0.000 0.981 109 Q HN 0.475 nan 8.270 nan 0.000 0.483 110 A N 1.530 124.383 122.820 0.056 0.000 1.970 110 A HA -0.017 4.303 4.320 0.001 0.000 0.216 110 A C 2.086 179.687 177.584 0.028 0.000 1.170 110 A CA 0.817 52.882 52.037 0.046 0.000 0.645 110 A CB -0.182 18.845 19.000 0.044 0.000 0.816 110 A HN 0.306 nan 8.150 nan 0.000 0.447 111 R N -0.790 119.716 120.500 0.011 0.000 2.093 111 R HA -0.001 4.339 4.340 0.001 0.000 0.224 111 R C 1.988 178.271 176.300 -0.027 0.000 1.101 111 R CA 1.092 57.186 56.100 -0.009 0.000 0.979 111 R CB -0.431 29.856 30.300 -0.021 0.000 0.877 111 R HN 0.348 nan 8.270 nan 0.000 0.441 112 V N 1.626 121.511 119.914 -0.048 0.000 2.252 112 V HA -0.325 3.795 4.120 0.001 0.000 0.249 112 V C 2.214 178.290 176.094 -0.029 0.000 1.056 112 V CA 1.857 64.105 62.300 -0.087 0.000 1.022 112 V CB -0.364 31.353 31.823 -0.176 0.000 0.641 112 V HN 0.289 nan 8.190 nan 0.000 0.445 113 K N -0.392 120.028 120.400 0.033 0.000 2.009 113 K HA -0.185 4.136 4.320 0.001 0.000 0.210 113 K C 2.302 178.922 176.600 0.032 0.000 1.049 113 K CA 1.564 57.891 56.287 0.067 0.000 0.929 113 K CB -0.516 32.035 32.500 0.084 0.000 0.714 113 K HN 0.475 nan 8.250 nan 0.000 0.440 114 A N 1.286 124.118 122.820 0.020 0.000 1.917 114 A HA -0.213 4.107 4.320 0.001 0.000 0.219 114 A C 2.100 179.687 177.584 0.004 0.000 1.182 114 A CA 1.526 53.569 52.037 0.012 0.000 0.633 114 A CB -0.755 18.250 19.000 0.008 0.000 0.819 114 A HN 0.237 nan 8.150 nan 0.000 0.448 115 L N -0.923 120.295 121.223 -0.008 0.000 2.046 115 L HA -0.167 4.174 4.340 0.001 0.000 0.208 115 L C 2.495 179.360 176.870 -0.008 0.000 1.077 115 L CA 1.234 56.064 54.840 -0.017 0.000 0.747 115 L CB -0.452 41.583 42.059 -0.039 0.000 0.896 115 L HN 0.406 nan 8.230 nan 0.000 0.432 116 L N -1.091 120.133 121.223 0.001 0.000 2.240 116 L HA -0.129 4.211 4.340 0.001 0.000 0.211 116 L C 2.671 179.555 176.870 0.023 0.000 1.106 116 L CA 0.618 55.468 54.840 0.017 0.000 0.793 116 L CB -0.462 41.623 42.059 0.043 0.000 0.927 116 L HN 0.211 nan 8.230 nan 0.000 0.446 117 R N 0.110 120.623 120.500 0.022 0.000 2.073 117 R HA -0.107 4.234 4.340 0.001 0.000 0.234 117 R C 1.457 177.764 176.300 0.012 0.000 1.134 117 R CA 0.802 56.913 56.100 0.019 0.000 0.952 117 R CB 0.119 30.430 30.300 0.018 0.000 0.850 117 R HN 0.051 nan 8.270 nan 0.000 0.433 118 R N 0.000 120.504 120.500 0.007 0.000 2.786 118 R HA 0.000 4.340 4.340 0.001 0.000 0.208 118 R CA 0.000 56.102 56.100 0.004 0.000 0.921 118 R CB 0.000 30.300 30.300 0.001 0.000 0.687 118 R HN 0.000 nan 8.270 nan 0.000 0.535