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 3bqq_1_A DATA FIRST_RESID 1 DATA SEQUENCE DGGFcEVcKK LVGYLDRNLE KNSTKQEILA ALEKGcSFLP DPYQKQcDQF DATA SEQUENCE VAEYEPVLIE ILVEVMDPSF VcLKIGAcPS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.307 176.300 0.011 0.000 2.045 1 D CA 0.000 54.011 54.000 0.019 0.000 0.868 1 D CB 0.000 40.795 40.800 -0.008 0.000 0.688 2 G N 0.273 109.095 108.800 0.037 0.000 2.143 2 G HA2 -0.174 3.788 3.960 0.003 0.000 0.249 2 G HA3 -0.174 3.788 3.960 0.003 0.000 0.249 2 G C 1.238 176.125 174.900 -0.022 0.000 0.981 2 G CA 0.555 45.670 45.100 0.024 0.000 0.665 2 G HN 0.965 nan 8.290 nan 0.000 0.528 3 G N -0.381 108.367 108.800 -0.087 0.000 2.471 3 G HA2 0.143 4.105 3.960 0.003 0.000 0.219 3 G HA3 0.143 4.105 3.960 0.003 0.000 0.219 3 G C 1.137 175.877 174.900 -0.268 0.000 1.125 3 G CA 1.326 46.291 45.100 -0.225 0.000 0.775 3 G HN 0.488 nan 8.290 nan 0.000 0.548 4 F N -0.501 119.444 119.950 -0.008 0.000 2.695 4 F HA 0.259 4.787 4.527 0.003 0.000 0.303 4 F C 2.326 177.960 175.800 -0.277 0.000 1.091 4 F CA -1.120 56.809 58.000 -0.118 0.000 1.300 4 F CB -0.410 38.569 39.000 -0.036 0.000 1.071 4 F HN 0.192 nan 8.300 nan 0.000 0.578 5 c N 0.474 119.059 118.600 -0.026 0.000 2.413 5 c HA -0.166 4.406 4.570 0.003 0.000 0.277 5 c C 2.868 176.885 174.090 -0.123 0.000 1.228 5 c CA 1.543 57.822 56.329 -0.083 0.000 1.731 5 c CB -0.546 41.941 42.510 -0.039 0.000 2.042 5 c HN 0.383 nan 8.230 nan 0.000 0.468 6 E N 0.033 120.193 120.200 -0.067 0.000 2.072 6 E HA -0.131 4.221 4.350 0.003 0.000 0.191 6 E C 2.297 178.829 176.600 -0.115 0.000 0.985 6 E CA 1.247 57.614 56.400 -0.054 0.000 0.801 6 E CB -1.047 28.672 29.700 0.031 0.000 0.750 6 E HN 0.602 nan 8.360 nan 0.000 0.452 7 V N 0.831 120.687 119.914 -0.095 0.000 2.427 7 V HA -0.218 3.903 4.120 0.003 0.000 0.248 7 V C 2.478 178.329 176.094 -0.405 0.000 1.051 7 V CA 1.843 64.046 62.300 -0.161 0.000 1.048 7 V CB -0.261 31.598 31.823 0.059 0.000 0.666 7 V HN 0.425 nan 8.190 nan 0.000 0.456 8 c N 0.482 118.666 118.600 -0.692 0.000 2.413 8 c HA -0.181 4.391 4.570 0.003 0.000 0.276 8 c C 2.747 176.646 174.090 -0.317 0.000 1.236 8 c CA 1.853 57.663 56.329 -0.865 0.000 1.735 8 c CB -1.157 40.851 42.510 -0.837 0.000 2.031 8 c HN 0.625 nan 8.230 nan 0.000 0.474 9 K N 0.324 120.589 120.400 -0.224 0.000 2.097 9 K HA -0.139 4.183 4.320 0.003 0.000 0.206 9 K C 2.225 178.765 176.600 -0.100 0.000 1.049 9 K CA 1.529 57.745 56.287 -0.118 0.000 0.933 9 K CB -0.187 32.260 32.500 -0.090 0.000 0.717 9 K HN 0.571 nan 8.250 nan 0.000 0.442 10 K N 0.717 121.027 120.400 -0.151 0.000 2.026 10 K HA -0.159 4.163 4.320 0.003 0.000 0.208 10 K C 2.140 178.707 176.600 -0.055 0.000 1.048 10 K CA 1.074 57.274 56.287 -0.144 0.000 0.929 10 K CB -0.236 32.086 32.500 -0.297 0.000 0.713 10 K HN 0.013 nan 8.250 nan 0.000 0.439 11 L N 1.140 122.329 121.223 -0.056 0.000 2.017 11 L HA -0.163 4.179 4.340 0.003 0.000 0.208 11 L C 2.024 178.969 176.870 0.125 0.000 1.073 11 L CA 1.518 56.389 54.840 0.053 0.000 0.745 11 L CB -0.296 41.815 42.059 0.087 0.000 0.894 11 L HN -0.090 nan 8.230 nan 0.000 0.432 12 V N 0.083 120.041 119.914 0.074 0.000 2.490 12 V HA -0.179 3.942 4.120 0.003 0.000 0.250 12 V C 2.630 178.761 176.094 0.061 0.000 1.061 12 V CA 1.552 63.901 62.300 0.082 0.000 1.064 12 V CB -1.725 30.135 31.823 0.060 0.000 0.670 12 V HN 0.635 nan 8.190 nan 0.000 0.461 13 G N -0.961 107.863 108.800 0.040 0.000 2.446 13 G HA2 -0.357 3.604 3.960 0.003 0.000 0.217 13 G HA3 -0.357 3.604 3.960 0.003 0.000 0.217 13 G C 1.520 176.438 174.900 0.030 0.000 1.168 13 G CA 1.227 46.340 45.100 0.021 0.000 0.771 13 G HN 0.577 nan 8.290 nan 0.000 0.551 14 Y N 1.288 121.569 120.300 -0.030 0.000 2.114 14 Y HA -0.157 4.394 4.550 0.002 0.000 0.282 14 Y C 2.604 178.479 175.900 -0.041 0.000 1.165 14 Y CA 1.774 59.852 58.100 -0.037 0.000 1.148 14 Y CB -0.303 38.151 38.460 -0.009 0.000 0.972 14 Y HN 0.129 nan 8.280 nan 0.000 0.504 15 L N -0.089 121.185 121.223 0.085 0.000 2.042 15 L HA -0.252 4.089 4.340 0.003 0.000 0.210 15 L C 2.122 178.927 176.870 -0.109 0.000 1.076 15 L CA 1.533 56.373 54.840 -0.000 0.000 0.749 15 L CB -0.745 41.381 42.059 0.110 0.000 0.893 15 L HN 0.194 nan 8.230 nan 0.000 0.432 16 D N -0.029 120.329 120.400 -0.071 0.000 2.190 16 D HA -0.160 4.482 4.640 0.003 0.000 0.200 16 D C 2.150 178.375 176.300 -0.124 0.000 0.992 16 D CA 1.065 55.022 54.000 -0.072 0.000 0.854 16 D CB -0.121 40.653 40.800 -0.044 0.000 0.936 16 D HN 0.132 nan 8.370 nan 0.000 0.462 17 R N 0.227 120.605 120.500 -0.203 0.000 2.317 17 R HA 0.184 4.526 4.340 0.003 0.000 0.208 17 R C 0.592 176.714 176.300 -0.297 0.000 0.914 17 R CA 0.080 56.042 56.100 -0.229 0.000 1.060 17 R CB -0.021 30.134 30.300 -0.241 0.000 1.015 17 R HN 0.231 nan 8.270 nan 0.000 0.498 18 N N -0.189 118.304 118.700 -0.345 0.000 2.184 18 N HA 0.211 4.953 4.740 0.003 0.000 0.234 18 N C -0.483 174.917 175.510 -0.183 0.000 1.282 18 N CA 0.065 52.913 53.050 -0.336 0.000 0.877 18 N CB 1.608 39.732 38.487 -0.605 0.000 1.184 18 N HN 0.010 nan 8.380 nan 0.000 0.510 19 L N 0.667 121.810 121.223 -0.134 0.000 2.424 19 L HA 0.453 4.794 4.340 0.003 0.000 0.258 19 L C -0.759 176.075 176.870 -0.060 0.000 0.995 19 L CA -0.716 54.080 54.840 -0.073 0.000 0.821 19 L CB 2.643 44.675 42.059 -0.045 0.000 1.383 19 L HN -0.210 nan 8.230 nan 0.000 0.410 20 E N 0.058 120.233 120.200 -0.041 0.000 2.243 20 E HA 0.451 4.803 4.350 0.003 0.000 0.260 20 E C 0.611 177.198 176.600 -0.022 0.000 0.985 20 E CA -0.107 56.273 56.400 -0.033 0.000 0.858 20 E CB 1.193 30.875 29.700 -0.030 0.000 1.210 20 E HN 0.489 nan 8.360 nan 0.000 0.411 21 K N 1.304 121.693 120.400 -0.019 0.000 2.281 21 K HA -0.180 4.142 4.320 0.003 0.000 0.203 21 K C 1.162 177.756 176.600 -0.009 0.000 1.046 21 K CA 1.977 58.257 56.287 -0.012 0.000 0.938 21 K CB -1.141 nan 32.500 nan 0.000 0.737 21 K HN 0.584 nan 8.250 nan 0.000 0.458 22 N N 0.603 119.296 118.700 -0.011 0.000 2.381 22 N HA -0.055 4.687 4.740 0.003 0.000 0.182 22 N C 0.170 175.676 175.510 -0.006 0.000 1.025 22 N CA 0.871 53.916 53.050 -0.009 0.000 0.888 22 N CB -0.521 37.959 38.487 -0.011 0.000 0.965 22 N HN 0.279 nan 8.380 nan 0.000 0.438 23 S N 0.843 116.540 115.700 -0.006 0.000 2.558 23 S HA 0.101 4.573 4.470 0.003 0.000 0.288 23 S C 0.636 175.237 174.600 0.002 0.000 1.318 23 S CA -0.105 58.093 58.200 -0.003 0.000 1.056 23 S CB 0.537 63.734 63.200 -0.004 0.000 0.853 23 S HN 0.606 nan 8.310 nan 0.000 0.505 24 T N 0.752 115.308 114.554 0.003 0.000 2.828 24 T HA 0.286 4.638 4.350 0.003 0.000 0.290 24 T C 1.040 175.746 174.700 0.009 0.000 1.019 24 T CA -0.665 61.438 62.100 0.006 0.000 1.031 24 T CB 0.485 69.356 68.868 0.005 0.000 1.001 24 T HN 0.539 nan 8.240 nan 0.000 0.531 25 K N 0.141 120.547 120.400 0.010 0.000 2.103 25 K HA -0.174 4.148 4.320 0.003 0.000 0.207 25 K C 2.458 179.065 176.600 0.012 0.000 1.048 25 K CA 1.320 57.613 56.287 0.011 0.000 0.930 25 K CB -0.190 32.316 32.500 0.009 0.000 0.716 25 K HN 0.532 nan 8.250 nan 0.000 0.444 26 Q N 1.382 121.188 119.800 0.011 0.000 2.050 26 Q HA -0.169 4.173 4.340 0.003 0.000 0.202 26 Q C 1.536 177.546 176.000 0.017 0.000 0.980 26 Q CA 1.733 57.543 55.803 0.012 0.000 0.840 26 Q CB 0.043 28.787 28.738 0.010 0.000 0.898 26 Q HN 0.304 nan 8.270 nan 0.000 0.424 27 E N -0.493 119.716 120.200 0.015 0.000 2.077 27 E HA -0.173 4.178 4.350 0.003 0.000 0.193 27 E C 1.984 178.599 176.600 0.026 0.000 0.989 27 E CA 1.284 57.694 56.400 0.018 0.000 0.800 27 E CB -0.175 29.531 29.700 0.010 0.000 0.746 27 E HN 0.392 nan 8.360 nan 0.000 0.452 28 I N 0.628 121.213 120.570 0.024 0.000 2.179 28 I HA -0.252 3.920 4.170 0.003 0.000 0.242 28 I C 2.424 178.566 176.117 0.041 0.000 1.088 28 I CA 0.524 61.844 61.300 0.033 0.000 1.357 28 I CB -0.159 37.858 38.000 0.028 0.000 1.051 28 I HN 0.144 nan 8.210 nan 0.000 0.409 29 L N 1.268 122.509 121.223 0.030 0.000 2.042 29 L HA -0.197 4.144 4.340 0.003 0.000 0.210 29 L C 2.545 179.438 176.870 0.038 0.000 1.076 29 L CA 2.226 57.082 54.840 0.027 0.000 0.749 29 L CB -0.782 41.287 42.059 0.016 0.000 0.893 29 L HN 0.202 nan 8.230 nan 0.000 0.432 30 A N -0.586 122.260 122.820 0.042 0.000 1.902 30 A HA -0.091 4.231 4.320 0.003 0.000 0.217 30 A C 2.449 180.084 177.584 0.086 0.000 1.181 30 A CA 1.842 53.912 52.037 0.055 0.000 0.623 30 A CB -1.163 17.866 19.000 0.048 0.000 0.818 30 A HN 0.600 nan 8.150 nan 0.000 0.443 31 A N -0.316 122.564 122.820 0.100 0.000 1.898 31 A HA -0.021 4.301 4.320 0.003 0.000 0.216 31 A C 2.159 179.854 177.584 0.185 0.000 1.181 31 A CA 1.416 53.558 52.037 0.175 0.000 0.620 31 A CB -0.619 18.468 19.000 0.145 0.000 0.819 31 A HN 0.461 nan 8.150 nan 0.000 0.442 32 L N -0.556 120.737 121.223 0.118 0.000 2.079 32 L HA -0.215 4.127 4.340 0.003 0.000 0.210 32 L C 2.288 179.191 176.870 0.054 0.000 1.081 32 L CA 1.679 56.569 54.840 0.085 0.000 0.752 32 L CB -0.403 41.684 42.059 0.047 0.000 0.896 32 L HN 0.488 nan 8.230 nan 0.000 0.433 33 E N -0.939 119.291 120.200 0.051 0.000 2.489 33 E HA -0.125 4.227 4.350 0.003 0.000 0.193 33 E C 1.717 178.342 176.600 0.041 0.000 1.057 33 E CA 0.124 56.545 56.400 0.034 0.000 0.866 33 E CB 0.342 30.058 29.700 0.027 0.000 0.916 33 E HN 0.348 nan 8.360 nan 0.000 0.500 34 K N 0.342 120.784 120.400 0.069 0.000 2.313 34 K HA 0.024 4.346 4.320 0.003 0.000 0.197 34 K C 2.065 178.673 176.600 0.014 0.000 1.061 34 K CA 0.616 56.967 56.287 0.107 0.000 0.980 34 K CB 0.181 32.811 32.500 0.216 0.000 0.888 34 K HN 0.099 nan 8.250 nan 0.000 0.502 35 G N 1.077 109.779 108.800 -0.163 0.000 2.440 35 G HA2 -0.277 3.685 3.960 0.003 0.000 0.218 35 G HA3 -0.277 3.685 3.960 0.003 0.000 0.218 35 G C 1.533 176.225 174.900 -0.348 0.000 1.154 35 G CA 1.140 45.847 45.100 -0.655 0.000 0.767 35 G HN 0.399 nan 8.290 nan 0.000 0.552 36 c N 1.425 119.950 118.600 -0.125 0.000 2.411 36 c HA -0.052 4.520 4.570 0.003 0.000 0.279 36 c C 3.423 177.470 174.090 -0.072 0.000 1.288 36 c CA 1.436 57.734 56.329 -0.052 0.000 1.764 36 c CB -0.943 41.573 42.510 0.010 0.000 1.974 36 c HN 0.614 nan 8.230 nan 0.000 0.498 37 S N -0.139 115.486 115.700 -0.125 0.000 2.481 37 S HA -0.010 4.462 4.470 0.003 0.000 0.231 37 S C 1.226 175.595 174.600 -0.383 0.000 0.996 37 S CA 1.010 59.067 58.200 -0.237 0.000 0.942 37 S CB -0.655 62.366 63.200 -0.298 0.000 0.768 37 S HN 0.585 nan 8.310 nan 0.000 0.520 38 F N 0.634 120.479 119.950 -0.174 0.000 2.749 38 F HA 0.476 5.004 4.527 0.003 0.000 0.300 38 F C 0.612 176.379 175.800 -0.055 0.000 1.103 38 F CA -0.644 57.294 58.000 -0.103 0.000 1.342 38 F CB -0.045 38.894 39.000 -0.102 0.000 1.098 38 F HN 0.127 nan 8.300 nan 0.000 0.586 39 L N 0.735 121.986 121.223 0.047 0.000 2.466 39 L HA 0.264 4.606 4.340 0.003 0.000 0.257 39 L C -1.890 175.021 176.870 0.067 0.000 1.189 39 L CA -2.009 52.852 54.840 0.036 0.000 0.813 39 L CB -0.516 41.539 42.059 -0.007 0.000 1.118 39 L HN -0.220 nan 8.230 nan 0.000 0.471 40 P HA 0.042 nan 4.420 nan 0.000 0.266 40 P C -0.101 177.302 177.300 0.171 0.000 1.195 40 P CA -0.057 63.128 63.100 0.142 0.000 0.768 40 P CB 0.459 32.282 31.700 0.204 0.000 0.838 41 D N 3.546 124.000 120.400 0.090 0.000 2.149 41 D HA -0.171 4.471 4.640 0.003 0.000 0.194 41 D C -0.643 175.687 176.300 0.050 0.000 1.001 41 D CA 1.908 55.940 54.000 0.053 0.000 0.849 41 D CB -1.704 39.107 40.800 0.018 0.000 0.939 41 D HN 0.460 nan 8.370 nan 0.000 0.449 42 P HA -0.139 nan 4.420 nan 0.000 0.219 42 P C 0.680 177.882 177.300 -0.164 0.000 1.146 42 P CA 1.030 64.074 63.100 -0.095 0.000 0.808 42 P CB -0.097 31.494 31.700 -0.182 0.000 0.779 43 Y N -1.153 119.152 120.300 0.007 0.000 2.511 43 Y HA 0.048 4.599 4.550 0.002 0.000 0.279 43 Y C 2.627 178.543 175.900 0.026 0.000 1.157 43 Y CA 0.306 58.416 58.100 0.017 0.000 1.300 43 Y CB -0.487 37.980 38.460 0.011 0.000 1.052 43 Y HN 0.007 nan 8.280 nan 0.000 0.529 44 Q N 0.935 120.815 119.800 0.133 0.000 1.985 44 Q HA -0.236 4.106 4.340 0.003 0.000 0.207 44 Q C 1.884 177.935 176.000 0.084 0.000 0.996 44 Q CA 1.853 57.707 55.803 0.085 0.000 0.851 44 Q CB 0.101 28.860 28.738 0.036 0.000 0.921 44 Q HN 0.182 nan 8.270 nan 0.000 0.418 45 K N 0.325 120.767 120.400 0.069 0.000 2.097 45 K HA -0.181 4.141 4.320 0.003 0.000 0.205 45 K C 2.000 178.675 176.600 0.126 0.000 1.050 45 K CA 1.330 57.662 56.287 0.075 0.000 0.938 45 K CB -0.329 32.201 32.500 0.051 0.000 0.718 45 K HN 0.452 nan 8.250 nan 0.000 0.442 46 Q N 0.536 120.426 119.800 0.149 0.000 2.084 46 Q HA -0.186 4.156 4.340 0.003 0.000 0.202 46 Q C 2.337 178.526 176.000 0.316 0.000 0.978 46 Q CA 1.695 57.647 55.803 0.249 0.000 0.844 46 Q CB -0.187 28.672 28.738 0.202 0.000 0.898 46 Q HN 0.353 nan 8.270 nan 0.000 0.426 47 c N 1.053 119.799 118.600 0.242 0.000 2.429 47 c HA -0.141 4.431 4.570 0.003 0.000 0.277 47 c C 2.097 176.302 174.090 0.192 0.000 1.262 47 c CA 1.220 57.688 56.329 0.231 0.000 1.733 47 c CB -0.983 41.623 42.510 0.160 0.000 2.010 47 c HN 0.598 nan 8.230 nan 0.000 0.483 48 D N -0.183 120.294 120.400 0.129 0.000 2.123 48 D HA -0.198 4.444 4.640 0.003 0.000 0.196 48 D C 2.149 178.491 176.300 0.069 0.000 0.992 48 D CA 1.584 55.631 54.000 0.078 0.000 0.833 48 D CB -0.667 40.168 40.800 0.058 0.000 0.954 48 D HN 0.731 nan 8.370 nan 0.000 0.455 49 Q N -0.668 119.205 119.800 0.123 0.000 2.079 49 Q HA -0.163 4.179 4.340 0.003 0.000 0.200 49 Q C 2.186 178.170 176.000 -0.028 0.000 0.974 49 Q CA 0.828 56.702 55.803 0.118 0.000 0.840 49 Q CB -0.243 28.656 28.738 0.268 0.000 0.898 49 Q HN 0.237 nan 8.270 nan 0.000 0.430 50 F N 0.667 120.467 119.950 -0.250 0.000 2.065 50 F HA -0.256 4.272 4.527 0.003 0.000 0.298 50 F C 1.901 177.562 175.800 -0.231 0.000 1.112 50 F CA 1.703 59.334 58.000 -0.615 0.000 1.212 50 F CB -0.651 38.066 39.000 -0.471 0.000 0.975 50 F HN -0.076 nan 8.300 nan 0.000 0.476 51 V N 0.821 120.551 119.914 -0.307 0.000 2.287 51 V HA -0.323 3.798 4.120 0.003 0.000 0.248 51 V C 2.816 178.767 176.094 -0.239 0.000 1.053 51 V CA 1.940 64.053 62.300 -0.312 0.000 1.027 51 V CB -1.735 30.042 31.823 -0.076 0.000 0.646 51 V HN 0.541 nan 8.190 nan 0.000 0.447 52 A N -0.446 122.286 122.820 -0.147 0.000 1.908 52 A HA -0.263 4.059 4.320 0.003 0.000 0.218 52 A C 2.178 179.674 177.584 -0.147 0.000 1.181 52 A CA 2.058 54.029 52.037 -0.109 0.000 0.627 52 A CB -0.451 18.515 19.000 -0.056 0.000 0.818 52 A HN 0.652 nan 8.150 nan 0.000 0.445 53 E N -2.222 117.863 120.200 -0.192 0.000 2.158 53 E HA -0.090 4.262 4.350 0.003 0.000 0.191 53 E C 0.773 177.149 176.600 -0.374 0.000 0.982 53 E CA 0.968 57.225 56.400 -0.239 0.000 0.823 53 E CB -0.076 29.503 29.700 -0.202 0.000 0.766 53 E HN 0.812 nan 8.360 nan 0.000 0.468 54 Y N 0.089 120.107 120.300 -0.470 0.000 2.531 54 Y HA 0.158 4.710 4.550 0.003 0.000 0.249 54 Y C 1.729 177.428 175.900 -0.335 0.000 1.168 54 Y CA -0.237 57.596 58.100 -0.445 0.000 1.226 54 Y CB 0.532 38.546 38.460 -0.743 0.000 1.177 54 Y HN -0.013 nan 8.280 nan 0.000 0.527 55 E N 0.976 121.080 120.200 -0.160 0.000 2.085 55 E HA -0.191 4.161 4.350 0.003 0.000 0.194 55 E C -0.780 175.780 176.600 -0.067 0.000 0.994 55 E CA 1.519 57.851 56.400 -0.112 0.000 0.801 55 E CB -0.492 29.151 29.700 -0.095 0.000 0.743 55 E HN 0.326 nan 8.360 nan 0.000 0.453 56 P HA -0.178 nan 4.420 nan 0.000 0.215 56 P C 1.668 178.953 177.300 -0.025 0.000 1.157 56 P CA 1.899 64.971 63.100 -0.045 0.000 0.868 56 P CB -0.183 31.484 31.700 -0.055 0.000 0.788 57 V N -3.049 116.852 119.914 -0.022 0.000 2.427 57 V HA -0.188 3.934 4.120 0.003 0.000 0.248 57 V C 2.215 178.329 176.094 0.032 0.000 1.051 57 V CA 1.471 63.778 62.300 0.012 0.000 1.048 57 V CB -1.867 29.975 31.823 0.032 0.000 0.666 57 V HN -0.023 nan 8.190 nan 0.000 0.456 58 L N -0.279 120.959 121.223 0.024 0.000 2.012 58 L HA -0.157 4.185 4.340 0.003 0.000 0.210 58 L C 2.688 179.575 176.870 0.028 0.000 1.073 58 L CA 2.305 57.161 54.840 0.027 0.000 0.748 58 L CB -0.536 41.519 42.059 -0.007 0.000 0.891 58 L HN 0.246 nan 8.230 nan 0.000 0.431 59 I N -0.682 119.895 120.570 0.013 0.000 2.208 59 I HA -0.264 3.908 4.170 0.003 0.000 0.245 59 I C 2.598 178.729 176.117 0.023 0.000 1.097 59 I CA 1.077 62.387 61.300 0.016 0.000 1.363 59 I CB -0.272 37.732 38.000 0.006 0.000 1.051 59 I HN 0.266 nan 8.210 nan 0.000 0.413 60 E N 0.388 120.600 120.200 0.021 0.000 2.077 60 E HA -0.198 4.154 4.350 0.003 0.000 0.193 60 E C 2.204 178.829 176.600 0.042 0.000 0.989 60 E CA 1.269 57.684 56.400 0.026 0.000 0.800 60 E CB -0.277 29.436 29.700 0.021 0.000 0.746 60 E HN 0.551 nan 8.360 nan 0.000 0.452 61 I N 0.319 120.921 120.570 0.053 0.000 2.406 61 I HA -0.160 4.011 4.170 0.003 0.000 0.249 61 I C 1.996 178.162 176.117 0.081 0.000 1.122 61 I CA 0.471 61.818 61.300 0.078 0.000 1.431 61 I CB 0.120 38.172 38.000 0.087 0.000 1.087 61 I HN 0.030 nan 8.210 nan 0.000 0.424 62 L N 0.387 121.649 121.223 0.065 0.000 2.275 62 L HA -0.138 4.204 4.340 0.003 0.000 0.215 62 L C 2.410 179.306 176.870 0.045 0.000 1.119 62 L CA 0.905 55.781 54.840 0.060 0.000 0.790 62 L CB -0.590 41.501 42.059 0.054 0.000 0.919 62 L HN 0.294 nan 8.230 nan 0.000 0.443 63 V N -3.793 116.144 119.914 0.038 0.000 2.970 63 V HA -0.114 4.008 4.120 0.003 0.000 0.260 63 V C 1.740 177.851 176.094 0.028 0.000 1.100 63 V CA 1.264 63.580 62.300 0.027 0.000 1.122 63 V CB -0.431 31.404 31.823 0.021 0.000 0.721 63 V HN 0.472 nan 8.190 nan 0.000 0.483 64 E N 0.052 120.278 120.200 0.043 0.000 2.251 64 E HA 0.420 4.772 4.350 0.003 0.000 0.194 64 E C 0.267 176.888 176.600 0.035 0.000 0.964 64 E CA 0.775 57.200 56.400 0.041 0.000 0.868 64 E CB 1.499 31.236 29.700 0.062 0.000 0.828 64 E HN 0.439 nan 8.360 nan 0.000 0.481 65 V N 0.259 120.210 119.914 0.062 0.000 3.108 65 V HA 0.213 4.335 4.120 0.003 0.000 0.287 65 V C -1.278 174.870 176.094 0.090 0.000 1.436 65 V CA -0.470 61.866 62.300 0.060 0.000 1.001 65 V CB 2.010 33.872 31.823 0.065 0.000 1.141 65 V HN 0.095 nan 8.190 nan 0.000 0.443 66 M N 2.821 122.460 119.600 0.065 0.000 2.340 66 M HA 0.324 4.805 4.480 0.003 0.000 0.345 66 M C -0.010 176.331 176.300 0.068 0.000 1.008 66 M CA -0.196 55.142 55.300 0.062 0.000 0.987 66 M CB 0.588 33.205 32.600 0.027 0.000 1.598 66 M HN 0.807 nan 8.290 nan 0.000 0.569 67 D N 1.465 121.921 120.400 0.094 0.000 2.401 67 D HA 0.065 4.707 4.640 0.003 0.000 0.254 67 D C -1.775 174.595 176.300 0.116 0.000 1.192 67 D CA -1.262 52.795 54.000 0.095 0.000 0.885 67 D CB 1.382 42.247 40.800 0.108 0.000 1.147 67 D HN -0.056 nan 8.370 nan 0.000 0.478 68 P HA -0.146 nan 4.420 nan 0.000 0.214 68 P C 1.128 178.453 177.300 0.041 0.000 1.163 68 P CA 0.997 64.122 63.100 0.043 0.000 0.883 68 P CB 0.209 31.916 31.700 0.013 0.000 0.788 69 S N -1.471 114.262 115.700 0.055 0.000 2.368 69 S HA -0.158 4.314 4.470 0.003 0.000 0.225 69 S C 1.680 176.319 174.600 0.065 0.000 1.030 69 S CA 1.084 59.312 58.200 0.047 0.000 0.999 69 S CB -1.141 62.093 63.200 0.056 0.000 0.844 69 S HN 0.116 nan 8.310 nan 0.000 0.459 70 F N 2.279 122.231 119.950 0.004 0.000 2.113 70 F HA -0.074 4.454 4.527 0.003 0.000 0.297 70 F C 2.162 177.975 175.800 0.021 0.000 1.103 70 F CA 0.903 58.910 58.000 0.012 0.000 1.248 70 F CB -0.596 38.410 39.000 0.010 0.000 0.999 70 F HN -0.065 nan 8.300 nan 0.000 0.475 71 V N -0.192 119.754 119.914 0.053 0.000 2.252 71 V HA -0.407 3.715 4.120 0.003 0.000 0.249 71 V C 2.617 178.653 176.094 -0.096 0.000 1.056 71 V CA 2.137 64.428 62.300 -0.015 0.000 1.022 71 V CB -1.100 30.778 31.823 0.091 0.000 0.641 71 V HN 0.595 nan 8.190 nan 0.000 0.445 72 c N -0.750 117.812 118.600 -0.064 0.000 2.440 72 c HA -0.077 4.495 4.570 0.003 0.000 0.278 72 c C 2.604 176.638 174.090 -0.094 0.000 1.295 72 c CA 0.862 57.149 56.329 -0.069 0.000 1.738 72 c CB -1.046 41.413 42.510 -0.085 0.000 1.987 72 c HN 0.636 nan 8.230 nan 0.000 0.492 73 L N 1.911 123.045 121.223 -0.147 0.000 1.976 73 L HA -0.130 4.211 4.340 0.003 0.000 0.209 73 L C 2.509 179.254 176.870 -0.209 0.000 1.071 73 L CA 2.150 56.891 54.840 -0.165 0.000 0.746 73 L CB -0.815 41.134 42.059 -0.184 0.000 0.890 73 L HN 0.274 nan 8.230 nan 0.000 0.432 74 K N 0.003 120.162 120.400 -0.402 0.000 2.103 74 K HA -0.176 4.146 4.320 0.003 0.000 0.207 74 K C 2.017 178.547 176.600 -0.115 0.000 1.048 74 K CA 2.039 58.121 56.287 -0.341 0.000 0.930 74 K CB -0.437 31.738 32.500 -0.542 0.000 0.716 74 K HN 0.683 nan 8.250 nan 0.000 0.444 75 I N -3.625 116.916 120.570 -0.049 0.000 3.291 75 I HA 0.201 4.373 4.170 0.003 0.000 0.279 75 I C 1.010 177.242 176.117 0.191 0.000 1.294 75 I CA 0.839 62.194 61.300 0.091 0.000 1.428 75 I CB 0.013 38.109 38.000 0.161 0.000 1.070 75 I HN 0.348 nan 8.210 nan 0.000 0.478 76 G N 1.106 109.973 108.800 0.112 0.000 2.176 76 G HA2 -0.308 3.654 3.960 0.003 0.000 0.232 76 G HA3 -0.308 3.654 3.960 0.003 0.000 0.232 76 G C 1.080 176.092 174.900 0.188 0.000 0.986 76 G CA 0.325 45.516 45.100 0.152 0.000 0.643 76 G HN 0.669 nan 8.290 nan 0.000 0.522 77 A N -0.850 122.048 122.820 0.130 0.000 2.015 77 A HA 0.306 4.628 4.320 0.003 0.000 0.219 77 A C 1.384 178.994 177.584 0.043 0.000 1.163 77 A CA 1.790 53.868 52.037 0.069 0.000 0.646 77 A CB -0.161 18.763 19.000 -0.128 0.000 0.806 77 A HN 1.108 nan 8.150 nan 0.000 0.448 78 c N 1.060 119.665 118.600 0.009 0.000 2.357 78 c HA 0.440 5.011 4.570 0.003 0.000 0.300 78 c C -2.723 171.372 174.090 0.007 0.000 1.074 78 c CA -1.554 54.773 56.329 -0.003 0.000 1.566 78 c CB 0.100 42.593 42.510 -0.030 0.000 1.791 78 c HN 0.296 nan 8.230 nan 0.000 0.415 79 P HA 0.233 nan 4.420 nan 0.000 0.269 79 P C 0.057 177.363 177.300 0.011 0.000 1.263 79 P CA 1.057 64.170 63.100 0.022 0.000 0.813 79 P CB 0.618 32.337 31.700 0.032 0.000 0.868 80 S N 0.000 115.704 115.700 0.006 0.000 2.498 80 S HA 0.000 4.472 4.470 0.003 0.000 0.327 80 S CA 0.000 58.203 58.200 0.005 0.000 1.107 80 S CB 0.000 63.200 63.200 0.001 0.000 0.593 80 S HN 0.000 nan 8.310 nan 0.000 0.517