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 2a8f_1_B DATA FIRST_RESID 1 DATA SEQUENCE TAcTATQQTA AYKTLVSILS ESSFSQcSKD SGYSMLTATA LPTNAQYKLM DATA SEQUENCE cASTAcNTMI KKIVALNPPD cDLTVPTSGL VLDVYTYANG FSSKcASL 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.700 174.700 -0.001 0.000 1.109 1 T CA 0.000 62.101 62.100 0.002 0.000 1.349 1 T CB 0.000 68.866 68.868 -0.004 0.000 0.612 2 A N 1.984 124.804 122.820 -0.001 0.000 2.511 2 A HA 0.460 4.779 4.320 -0.001 0.000 0.242 2 A C 0.951 178.525 177.584 -0.016 0.000 1.069 2 A CA -0.183 51.851 52.037 -0.004 0.000 0.763 2 A CB -0.234 18.766 19.000 -0.000 0.000 1.001 2 A HN 1.056 nan 8.150 nan 0.000 0.498 3 c N 2.492 121.076 118.600 -0.027 0.000 2.611 3 c HA 0.358 4.928 4.570 -0.001 0.000 0.416 3 c C 1.762 175.825 174.090 -0.046 0.000 1.366 3 c CA 0.258 56.559 56.329 -0.048 0.000 1.761 3 c CB -1.077 41.381 42.510 -0.086 0.000 2.619 3 c HN 0.995 nan 8.230 nan 0.000 0.606 4 T N 0.919 115.446 114.554 -0.044 0.000 2.726 4 T HA 0.393 4.742 4.350 -0.001 0.000 0.294 4 T C 1.218 175.890 174.700 -0.046 0.000 1.013 4 T CA -0.022 62.057 62.100 -0.035 0.000 0.996 4 T CB 0.706 69.556 68.868 -0.029 0.000 1.016 4 T HN 0.809 nan 8.240 nan 0.000 0.529 5 A N 0.554 123.357 122.820 -0.029 0.000 1.940 5 A HA -0.034 4.286 4.320 -0.001 0.000 0.219 5 A C 2.528 180.090 177.584 -0.037 0.000 1.176 5 A CA 2.189 54.211 52.037 -0.025 0.000 0.631 5 A CB -1.808 17.190 19.000 -0.004 0.000 0.814 5 A HN 0.917 nan 8.150 nan 0.000 0.446 6 T N -0.100 114.434 114.554 -0.032 0.000 2.746 6 T HA -0.167 4.183 4.350 -0.001 0.000 0.267 6 T C 2.081 176.750 174.700 -0.051 0.000 1.039 6 T CA 1.768 63.850 62.100 -0.031 0.000 1.142 6 T CB -0.241 68.614 68.868 -0.022 0.000 0.866 6 T HN 0.638 nan 8.240 nan 0.000 0.444 7 Q N 0.546 120.307 119.800 -0.065 0.000 2.119 7 Q HA -0.109 4.231 4.340 -0.001 0.000 0.201 7 Q C 2.587 178.492 176.000 -0.159 0.000 0.972 7 Q CA 1.183 56.935 55.803 -0.085 0.000 0.847 7 Q CB -0.143 28.551 28.738 -0.074 0.000 0.903 7 Q HN 0.601 nan 8.270 nan 0.000 0.433 8 Q N -0.297 119.372 119.800 -0.218 0.000 2.061 8 Q HA -0.158 4.181 4.340 -0.001 0.000 0.204 8 Q C 2.159 177.899 176.000 -0.434 0.000 0.984 8 Q CA 1.794 57.310 55.803 -0.478 0.000 0.846 8 Q CB -0.127 28.386 28.738 -0.376 0.000 0.902 8 Q HN 0.332 nan 8.270 nan 0.000 0.421 9 T N 0.824 115.290 114.554 -0.145 0.000 2.720 9 T HA -0.209 4.140 4.350 -0.001 0.000 0.268 9 T C 1.842 176.534 174.700 -0.013 0.000 1.037 9 T CA 1.317 63.407 62.100 -0.016 0.000 1.144 9 T CB -0.320 68.554 68.868 0.010 0.000 0.864 9 T HN 0.427 nan 8.240 nan 0.000 0.444 10 A N 1.304 124.096 122.820 -0.046 0.000 1.877 10 A HA 0.175 4.495 4.320 -0.001 0.000 0.216 10 A C 2.642 180.218 177.584 -0.013 0.000 1.186 10 A CA 1.827 53.853 52.037 -0.018 0.000 0.620 10 A CB -1.099 17.890 19.000 -0.020 0.000 0.822 10 A HN 0.509 nan 8.150 nan 0.000 0.443 11 A N -1.507 121.266 122.820 -0.077 0.000 1.933 11 A HA -0.052 4.268 4.320 -0.001 0.000 0.218 11 A C 2.084 179.707 177.584 0.065 0.000 1.175 11 A CA 1.547 53.555 52.037 -0.049 0.000 0.628 11 A CB -0.704 18.200 19.000 -0.159 0.000 0.814 11 A HN 0.545 nan 8.150 nan 0.000 0.444 12 Y N 0.347 120.653 120.300 0.010 0.000 2.263 12 Y HA -0.053 4.497 4.550 -0.001 0.000 0.292 12 Y C 2.281 178.175 175.900 -0.010 0.000 1.130 12 Y CA 0.885 58.983 58.100 -0.004 0.000 1.179 12 Y CB -0.470 37.986 38.460 -0.007 0.000 0.998 12 Y HN 0.321 nan 8.280 nan 0.000 0.532 13 K N -0.775 119.711 120.400 0.142 0.000 2.057 13 K HA -0.128 4.191 4.320 -0.001 0.000 0.207 13 K C 1.980 178.614 176.600 0.057 0.000 1.049 13 K CA 1.820 58.152 56.287 0.074 0.000 0.931 13 K CB -0.417 32.114 32.500 0.051 0.000 0.714 13 K HN 0.201 nan 8.250 nan 0.000 0.440 14 T N 2.055 116.647 114.554 0.064 0.000 2.821 14 T HA -0.110 4.240 4.350 -0.001 0.000 0.267 14 T C 1.739 176.473 174.700 0.057 0.000 1.046 14 T CA 0.797 62.931 62.100 0.057 0.000 1.139 14 T CB -0.175 68.732 68.868 0.065 0.000 0.871 14 T HN 0.071 nan 8.240 nan 0.000 0.454 15 L N 1.477 122.746 121.223 0.076 0.000 2.012 15 L HA -0.061 4.278 4.340 -0.001 0.000 0.210 15 L C 2.420 179.260 176.870 -0.049 0.000 1.073 15 L CA 1.618 56.481 54.840 0.039 0.000 0.748 15 L CB -0.837 41.271 42.059 0.081 0.000 0.891 15 L HN 0.079 nan 8.230 nan 0.000 0.431 16 V N -1.167 118.728 119.914 -0.032 0.000 2.343 16 V HA -0.281 3.838 4.120 -0.001 0.000 0.247 16 V C 2.759 178.815 176.094 -0.062 0.000 1.051 16 V CA 1.804 64.063 62.300 -0.068 0.000 1.036 16 V CB -0.829 30.969 31.823 -0.041 0.000 0.654 16 V HN 0.630 nan 8.190 nan 0.000 0.451 17 S N 0.436 116.123 115.700 -0.023 0.000 2.359 17 S HA -0.190 4.280 4.470 -0.001 0.000 0.224 17 S C 1.974 176.566 174.600 -0.013 0.000 1.035 17 S CA 2.130 60.323 58.200 -0.011 0.000 1.018 17 S CB -0.424 62.783 63.200 0.011 0.000 0.876 17 S HN 0.692 nan 8.310 nan 0.000 0.448 18 I N -0.959 119.609 120.570 -0.003 0.000 2.439 18 I HA -0.001 4.168 4.170 -0.001 0.000 0.251 18 I C 2.043 178.140 176.117 -0.033 0.000 1.139 18 I CA 1.143 62.470 61.300 0.045 0.000 1.438 18 I CB -0.505 37.580 38.000 0.142 0.000 1.085 18 I HN 0.213 nan 8.210 nan 0.000 0.427 19 L N 1.739 122.809 121.223 -0.256 0.000 2.191 19 L HA -0.142 4.198 4.340 -0.001 0.000 0.212 19 L C 2.840 179.600 176.870 -0.183 0.000 1.103 19 L CA 1.583 56.142 54.840 -0.470 0.000 0.769 19 L CB -0.502 41.260 42.059 -0.494 0.000 0.908 19 L HN 0.533 nan 8.230 nan 0.000 0.438 20 S N -1.814 113.830 115.700 -0.094 0.000 2.522 20 S HA 0.001 4.471 4.470 -0.001 0.000 0.227 20 S C 0.773 175.370 174.600 -0.004 0.000 0.986 20 S CA 0.122 58.296 58.200 -0.044 0.000 0.929 20 S CB -0.133 63.048 63.200 -0.033 0.000 0.769 20 S HN 0.255 nan 8.310 nan 0.000 0.529 21 E N 2.007 122.222 120.200 0.024 0.000 2.266 21 E HA 0.256 4.606 4.350 -0.001 0.000 0.277 21 E C 1.004 177.652 176.600 0.080 0.000 1.018 21 E CA 0.243 56.673 56.400 0.051 0.000 0.840 21 E CB 1.715 31.454 29.700 0.066 0.000 1.082 21 E HN 0.440 nan 8.360 nan 0.000 0.395 22 S N 1.402 117.138 115.700 0.059 0.000 2.400 22 S HA -0.211 4.258 4.470 -0.001 0.000 0.232 22 S C 1.797 176.444 174.600 0.078 0.000 1.025 22 S CA 1.611 59.848 58.200 0.062 0.000 0.993 22 S CB -0.296 62.927 63.200 0.039 0.000 0.808 22 S HN 0.489 nan 8.310 nan 0.000 0.478 23 S N 0.880 116.624 115.700 0.074 0.000 2.442 23 S HA -0.074 4.396 4.470 -0.001 0.000 0.236 23 S C 1.435 176.079 174.600 0.072 0.000 1.007 23 S CA 0.774 59.007 58.200 0.056 0.000 0.965 23 S CB -0.993 62.229 63.200 0.037 0.000 0.773 23 S HN 0.546 nan 8.310 nan 0.000 0.504 24 F N 2.527 122.477 119.950 -0.000 0.000 2.051 24 F HA -0.078 4.448 4.527 -0.001 0.000 0.296 24 F C 2.680 178.482 175.800 0.003 0.000 1.122 24 F CA 1.807 59.809 58.000 0.003 0.000 1.201 24 F CB -0.669 38.332 39.000 0.002 0.000 0.978 24 F HN 0.173 nan 8.300 nan 0.000 0.472 25 S N -0.417 115.430 115.700 0.245 0.000 2.382 25 S HA -0.266 4.204 4.470 -0.001 0.000 0.228 25 S C 1.813 176.423 174.600 0.017 0.000 1.027 25 S CA 1.364 59.639 58.200 0.126 0.000 0.991 25 S CB -0.391 62.884 63.200 0.125 0.000 0.823 25 S HN 0.445 nan 8.310 nan 0.000 0.469 26 Q N 0.696 120.506 119.800 0.017 0.000 2.119 26 Q HA -0.099 4.240 4.340 -0.001 0.000 0.201 26 Q C 2.330 178.308 176.000 -0.035 0.000 0.972 26 Q CA 1.648 57.449 55.803 -0.003 0.000 0.847 26 Q CB -0.944 27.799 28.738 0.008 0.000 0.903 26 Q HN 0.583 nan 8.270 nan 0.000 0.433 27 c N -0.590 117.963 118.600 -0.078 0.000 2.413 27 c HA -0.123 4.447 4.570 -0.001 0.000 0.276 27 c C 2.688 176.713 174.090 -0.108 0.000 1.236 27 c CA 1.455 57.721 56.329 -0.105 0.000 1.735 27 c CB -1.180 41.226 42.510 -0.172 0.000 2.031 27 c HN 0.614 nan 8.230 nan 0.000 0.474 28 S N 0.476 116.073 115.700 -0.173 0.000 2.370 28 S HA -0.182 4.288 4.470 -0.001 0.000 0.226 28 S C 1.841 176.410 174.600 -0.053 0.000 1.033 28 S CA 1.739 59.860 58.200 -0.132 0.000 1.011 28 S CB -0.330 62.782 63.200 -0.146 0.000 0.852 28 S HN 0.714 nan 8.310 nan 0.000 0.457 29 K N 0.906 121.285 120.400 -0.035 0.000 2.026 29 K HA -0.111 4.209 4.320 -0.001 0.000 0.208 29 K C 1.662 178.259 176.600 -0.006 0.000 1.048 29 K CA 1.509 57.789 56.287 -0.012 0.000 0.929 29 K CB -0.258 32.240 32.500 -0.004 0.000 0.713 29 K HN 0.241 nan 8.250 nan 0.000 0.439 30 D N 0.056 120.451 120.400 -0.007 0.000 2.144 30 D HA -0.105 4.535 4.640 -0.001 0.000 0.200 30 D C 1.942 178.250 176.300 0.013 0.000 0.978 30 D CA 1.621 55.624 54.000 0.004 0.000 0.833 30 D CB 0.004 40.808 40.800 0.006 0.000 0.961 30 D HN 0.248 nan 8.370 nan 0.000 0.470 31 S N -1.883 113.826 115.700 0.014 0.000 2.520 31 S HA 0.334 4.803 4.470 -0.001 0.000 0.219 31 S C 1.761 176.389 174.600 0.047 0.000 1.028 31 S CA 0.610 58.831 58.200 0.034 0.000 0.921 31 S CB 0.929 64.159 63.200 0.049 0.000 0.844 31 S HN 0.252 nan 8.310 nan 0.000 0.495 32 G N 0.565 109.383 108.800 0.030 0.000 2.168 32 G HA2 -0.313 3.646 3.960 -0.001 0.000 0.263 32 G HA3 -0.313 3.646 3.960 -0.001 0.000 0.263 32 G C -0.238 174.685 174.900 0.039 0.000 0.977 32 G CA 0.591 45.708 45.100 0.027 0.000 0.659 32 G HN 0.732 nan 8.290 nan 0.000 0.533 33 Y N 1.094 121.350 120.300 -0.073 0.000 2.345 33 Y HA 0.629 5.179 4.550 -0.000 0.000 0.331 33 Y C -0.130 175.696 175.900 -0.122 0.000 0.959 33 Y CA -0.716 57.332 58.100 -0.087 0.000 1.204 33 Y CB 1.822 40.223 38.460 -0.098 0.000 1.135 33 Y HN 0.262 nan 8.280 nan 0.000 0.477 34 S N 6.484 121.782 115.700 -0.670 0.000 2.596 34 S HA 0.231 4.701 4.470 -0.001 0.000 0.318 34 S C 0.719 174.992 174.600 -0.544 0.000 1.097 34 S CA -0.764 57.165 58.200 -0.453 0.000 1.080 34 S CB 0.946 64.029 63.200 -0.196 0.000 0.991 34 S HN 1.012 nan 8.310 nan 0.000 0.471 35 M N 5.283 124.730 119.600 -0.255 0.000 2.446 35 M HA 0.095 4.575 4.480 -0.001 0.000 0.263 35 M C 0.943 177.221 176.300 -0.038 0.000 1.066 35 M CA 1.580 56.809 55.300 -0.118 0.000 1.087 35 M CB -0.146 32.521 32.600 0.112 0.000 1.406 35 M HN 0.769 nan 8.290 nan 0.000 0.459 36 L N -1.085 120.167 121.223 0.048 0.000 2.270 36 L HA -0.047 4.293 4.340 -0.001 0.000 0.210 36 L C 1.920 178.764 176.870 -0.044 0.000 1.104 36 L CA 1.591 56.442 54.840 0.018 0.000 0.804 36 L CB -0.519 41.570 42.059 0.051 0.000 0.937 36 L HN 0.498 nan 8.230 nan 0.000 0.450 37 T N -4.466 110.030 114.554 -0.096 0.000 2.959 37 T HA 0.329 4.678 4.350 -0.001 0.000 0.254 37 T C 0.826 175.447 174.700 -0.131 0.000 1.003 37 T CA 0.171 62.214 62.100 -0.095 0.000 0.950 37 T CB 0.208 69.028 68.868 -0.079 0.000 1.090 37 T HN 0.087 nan 8.240 nan 0.000 0.503 38 A N 2.315 124.993 122.820 -0.235 0.000 2.483 38 A HA 0.485 4.805 4.320 -0.001 0.000 0.238 38 A C 1.393 178.930 177.584 -0.077 0.000 1.070 38 A CA 0.344 52.254 52.037 -0.212 0.000 0.770 38 A CB 0.085 18.819 19.000 -0.444 0.000 1.008 38 A HN 0.544 nan 8.150 nan 0.000 0.497 39 T N -1.419 113.124 114.554 -0.019 0.000 3.092 39 T HA 0.580 4.929 4.350 -0.001 0.000 0.258 39 T C 0.298 175.019 174.700 0.036 0.000 1.031 39 T CA 0.494 62.597 62.100 0.006 0.000 0.925 39 T CB -0.225 68.645 68.868 0.004 0.000 1.036 39 T HN 1.560 nan 8.240 nan 0.000 0.544 40 A N 0.716 123.581 122.820 0.075 0.000 2.593 40 A HA 0.759 5.079 4.320 -0.001 0.000 0.290 40 A C -0.696 176.990 177.584 0.170 0.000 1.126 40 A CA -1.050 51.046 52.037 0.098 0.000 0.695 40 A CB 0.828 19.878 19.000 0.084 0.000 1.290 40 A HN 0.328 nan 8.150 nan 0.000 0.414 41 L N 0.894 122.181 121.223 0.107 0.000 2.476 41 L HA 0.261 4.600 4.340 -0.001 0.000 0.264 41 L C -1.954 174.861 176.870 -0.093 0.000 1.224 41 L CA -1.446 53.418 54.840 0.040 0.000 0.821 41 L CB 0.094 42.195 42.059 0.070 0.000 1.101 41 L HN 0.424 nan 8.230 nan 0.000 0.488 42 P HA 0.027 nan 4.420 nan 0.000 0.266 42 P C -0.441 176.723 177.300 -0.227 0.000 1.195 42 P CA -0.270 62.397 63.100 -0.722 0.000 0.768 42 P CB 0.384 31.219 31.700 -1.441 0.000 0.838 43 T N -0.420 114.077 114.554 -0.095 0.000 2.766 43 T HA 0.104 4.454 4.350 -0.001 0.000 0.295 43 T C 1.279 176.043 174.700 0.106 0.000 1.024 43 T CA -0.338 61.781 62.100 0.033 0.000 1.018 43 T CB 0.256 69.145 68.868 0.034 0.000 1.002 43 T HN 0.163 nan 8.240 nan 0.000 0.532 44 N N 0.710 119.488 118.700 0.129 0.000 2.166 44 N HA -0.054 4.685 4.740 -0.001 0.000 0.186 44 N C 2.206 177.776 175.510 0.101 0.000 1.019 44 N CA 1.512 54.647 53.050 0.141 0.000 0.856 44 N CB -1.094 37.431 38.487 0.064 0.000 0.993 44 N HN 0.817 nan 8.380 nan 0.000 0.426 45 A N 0.950 123.805 122.820 0.058 0.000 1.908 45 A HA -0.194 4.126 4.320 -0.001 0.000 0.218 45 A C 2.154 179.759 177.584 0.036 0.000 1.181 45 A CA 1.402 53.463 52.037 0.040 0.000 0.627 45 A CB -0.562 18.456 19.000 0.029 0.000 0.818 45 A HN 0.353 nan 8.150 nan 0.000 0.445 46 Q N -1.888 117.919 119.800 0.011 0.000 2.046 46 Q HA -0.170 4.169 4.340 -0.001 0.000 0.200 46 Q C 1.966 177.939 176.000 -0.045 0.000 0.975 46 Q CA 1.671 57.453 55.803 -0.034 0.000 0.836 46 Q CB -0.313 28.368 28.738 -0.095 0.000 0.896 46 Q HN 0.788 nan 8.270 nan 0.000 0.428 47 Y N 1.265 121.543 120.300 -0.037 0.000 2.165 47 Y HA -0.225 4.324 4.550 -0.000 0.000 0.286 47 Y C 2.150 178.016 175.900 -0.056 0.000 1.155 47 Y CA 1.282 59.351 58.100 -0.052 0.000 1.164 47 Y CB -0.060 38.337 38.460 -0.104 0.000 0.978 47 Y HN -0.003 nan 8.280 nan 0.000 0.513 48 K N -0.161 120.304 120.400 0.108 0.000 2.103 48 K HA -0.198 4.121 4.320 -0.001 0.000 0.207 48 K C 1.961 178.588 176.600 0.045 0.000 1.048 48 K CA 1.626 57.940 56.287 0.045 0.000 0.930 48 K CB -0.459 32.057 32.500 0.027 0.000 0.716 48 K HN 0.318 nan 8.250 nan 0.000 0.444 49 L N 0.249 121.501 121.223 0.050 0.000 2.056 49 L HA -0.140 4.199 4.340 -0.001 0.000 0.207 49 L C 2.516 179.430 176.870 0.074 0.000 1.078 49 L CA 1.079 55.948 54.840 0.048 0.000 0.749 49 L CB -0.335 41.746 42.059 0.037 0.000 0.901 49 L HN 0.207 nan 8.230 nan 0.000 0.433 50 M N -1.053 118.612 119.600 0.108 0.000 2.117 50 M HA -0.227 4.253 4.480 -0.001 0.000 0.262 50 M C 2.515 178.998 176.300 0.306 0.000 1.065 50 M CA 1.504 56.923 55.300 0.198 0.000 1.114 50 M CB -0.685 32.083 32.600 0.280 0.000 1.361 50 M HN 0.383 nan 8.290 nan 0.000 0.408 51 c N 0.294 119.015 118.600 0.201 0.000 2.425 51 c HA -0.097 4.473 4.570 -0.001 0.000 0.277 51 c C 2.983 177.123 174.090 0.083 0.000 1.280 51 c CA 1.100 57.471 56.329 0.070 0.000 1.744 51 c CB -1.379 41.057 42.510 -0.124 0.000 1.989 51 c HN 0.642 nan 8.230 nan 0.000 0.491 52 A N -0.420 122.439 122.820 0.064 0.000 2.072 52 A HA 0.068 4.387 4.320 -0.001 0.000 0.216 52 A C 1.437 179.053 177.584 0.054 0.000 1.156 52 A CA 0.895 52.959 52.037 0.045 0.000 0.701 52 A CB -0.334 18.683 19.000 0.029 0.000 0.816 52 A HN 0.483 nan 8.150 nan 0.000 0.458 53 S N -0.148 115.594 115.700 0.071 0.000 2.505 53 S HA 0.239 4.709 4.470 -0.001 0.000 0.276 53 S C 1.259 175.887 174.600 0.047 0.000 1.274 53 S CA 0.233 58.463 58.200 0.051 0.000 1.053 53 S CB 0.469 63.697 63.200 0.046 0.000 0.919 53 S HN 0.422 nan 8.310 nan 0.000 0.490 54 T N 5.500 120.073 114.554 0.030 0.000 2.684 54 T HA -0.141 4.208 4.350 -0.001 0.000 0.267 54 T C 2.126 176.833 174.700 0.011 0.000 1.036 54 T CA 1.819 63.933 62.100 0.023 0.000 1.148 54 T CB -0.672 68.205 68.868 0.016 0.000 0.863 54 T HN 0.828 nan 8.240 nan 0.000 0.436 55 A N 0.650 123.472 122.820 0.004 0.000 1.883 55 A HA -0.159 4.161 4.320 -0.001 0.000 0.217 55 A C 2.739 180.301 177.584 -0.037 0.000 1.186 55 A CA 1.806 53.837 52.037 -0.010 0.000 0.624 55 A CB -1.354 17.640 19.000 -0.011 0.000 0.822 55 A HN 0.663 nan 8.150 nan 0.000 0.444 56 c N -0.712 117.865 118.600 -0.038 0.000 2.429 56 c HA -0.086 4.483 4.570 -0.001 0.000 0.277 56 c C 2.626 176.618 174.090 -0.163 0.000 1.262 56 c CA 1.149 57.422 56.329 -0.094 0.000 1.733 56 c CB -1.797 40.697 42.510 -0.025 0.000 2.010 56 c HN 0.705 nan 8.230 nan 0.000 0.483 57 N N 0.736 119.407 118.700 -0.048 0.000 2.104 57 N HA -0.122 4.617 4.740 -0.001 0.000 0.190 57 N C 1.733 177.195 175.510 -0.080 0.000 1.024 57 N CA 1.990 55.019 53.050 -0.035 0.000 0.853 57 N CB -0.522 38.002 38.487 0.063 0.000 1.008 57 N HN 0.457 nan 8.380 nan 0.000 0.424 58 T N 0.799 115.324 114.554 -0.048 0.000 2.708 58 T HA -0.168 4.181 4.350 -0.001 0.000 0.266 58 T C 1.834 176.501 174.700 -0.055 0.000 1.037 58 T CA 1.155 63.234 62.100 -0.036 0.000 1.146 58 T CB -0.263 68.599 68.868 -0.011 0.000 0.865 58 T HN 0.276 nan 8.240 nan 0.000 0.435 59 M N 0.591 120.148 119.600 -0.071 0.000 2.080 59 M HA -0.110 4.370 4.480 -0.001 0.000 0.260 59 M C 1.920 178.152 176.300 -0.115 0.000 1.068 59 M CA 1.760 57.027 55.300 -0.055 0.000 1.109 59 M CB -0.258 32.309 32.600 -0.055 0.000 1.342 59 M HN 0.126 nan 8.290 nan 0.000 0.405 60 I N 0.696 121.105 120.570 -0.269 0.000 2.226 60 I HA -0.268 3.901 4.170 -0.001 0.000 0.245 60 I C 2.310 178.311 176.117 -0.194 0.000 1.100 60 I CA 1.360 62.444 61.300 -0.360 0.000 1.374 60 I CB -1.361 36.174 38.000 -0.776 0.000 1.057 60 I HN 0.317 nan 8.210 nan 0.000 0.413 61 K N 1.158 121.478 120.400 -0.134 0.000 2.097 61 K HA -0.148 4.171 4.320 -0.001 0.000 0.206 61 K C 1.996 178.570 176.600 -0.044 0.000 1.049 61 K CA 1.094 57.340 56.287 -0.068 0.000 0.933 61 K CB -0.248 32.229 32.500 -0.038 0.000 0.717 61 K HN 0.402 nan 8.250 nan 0.000 0.442 62 K N 0.461 120.841 120.400 -0.033 0.000 2.057 62 K HA -0.028 4.292 4.320 -0.001 0.000 0.206 62 K C 2.283 178.884 176.600 0.002 0.000 1.050 62 K CA 1.035 57.319 56.287 -0.005 0.000 0.935 62 K CB -0.193 32.314 32.500 0.012 0.000 0.715 62 K HN 0.073 nan 8.250 nan 0.000 0.439 63 I N 0.842 121.410 120.570 -0.003 0.000 2.163 63 I HA -0.290 3.879 4.170 -0.001 0.000 0.243 63 I C 2.268 178.382 176.117 -0.005 0.000 1.085 63 I CA 1.092 62.401 61.300 0.016 0.000 1.347 63 I CB -0.453 37.565 38.000 0.030 0.000 1.044 63 I HN -0.086 nan 8.210 nan 0.000 0.408 64 V N 1.270 121.156 119.914 -0.046 0.000 2.324 64 V HA -0.349 3.771 4.120 -0.001 0.000 0.250 64 V C 2.684 178.770 176.094 -0.014 0.000 1.060 64 V CA 2.151 64.416 62.300 -0.057 0.000 1.042 64 V CB -1.089 30.688 31.823 -0.077 0.000 0.650 64 V HN 0.548 nan 8.190 nan 0.000 0.450 65 A N -0.846 121.971 122.820 -0.004 0.000 2.067 65 A HA -0.015 4.304 4.320 -0.001 0.000 0.219 65 A C 1.985 179.583 177.584 0.024 0.000 1.158 65 A CA 1.185 53.228 52.037 0.010 0.000 0.661 65 A CB -0.390 18.614 19.000 0.007 0.000 0.801 65 A HN 0.549 nan 8.150 nan 0.000 0.452 66 L N -0.407 120.834 121.223 0.029 0.000 2.611 66 L HA 0.085 4.424 4.340 -0.001 0.000 0.229 66 L C -0.323 176.580 176.870 0.054 0.000 1.137 66 L CA -0.313 54.550 54.840 0.038 0.000 0.901 66 L CB -0.420 41.663 42.059 0.039 0.000 1.098 66 L HN 0.356 nan 8.230 nan 0.000 0.456 67 N N 0.222 118.963 118.700 0.068 0.000 2.671 67 N HA -0.106 4.633 4.740 -0.001 0.000 0.261 67 N C -2.225 173.358 175.510 0.122 0.000 1.053 67 N CA 0.319 53.433 53.050 0.106 0.000 0.732 67 N CB -1.013 37.523 38.487 0.081 0.000 0.887 67 N HN 0.269 nan 8.380 nan 0.000 0.546 68 P HA 0.211 nan 4.420 nan 0.000 0.272 68 P C -2.380 175.026 177.300 0.176 0.000 1.223 68 P CA -0.760 62.427 63.100 0.146 0.000 0.784 68 P CB 0.245 32.039 31.700 0.157 0.000 0.923 69 P HA 0.089 nan 4.420 nan 0.000 0.275 69 P C -0.294 177.045 177.300 0.065 0.000 1.228 69 P CA -0.031 63.097 63.100 0.045 0.000 0.786 69 P CB 0.477 32.173 31.700 -0.006 0.000 0.927 70 D N 1.603 121.982 120.400 -0.036 0.000 2.896 70 D HA 0.183 4.823 4.640 -0.001 0.000 0.240 70 D C -0.007 176.279 176.300 -0.023 0.000 1.193 70 D CA -0.524 53.441 54.000 -0.058 0.000 0.983 70 D CB -1.165 39.458 40.800 -0.295 0.000 1.074 70 D HN 0.370 nan 8.370 nan 0.000 0.496 71 c N -1.361 117.247 118.600 0.013 0.000 3.236 71 c HA 0.578 5.148 4.570 -0.001 0.000 0.312 71 c C -0.691 173.412 174.090 0.021 0.000 1.374 71 c CA -1.046 55.285 56.329 0.004 0.000 1.455 71 c CB 1.669 44.168 42.510 -0.018 0.000 1.834 71 c HN 0.165 nan 8.230 nan 0.000 0.460 72 D N 1.945 122.353 120.400 0.014 0.000 2.352 72 D HA 0.405 5.044 4.640 -0.001 0.000 0.245 72 D C -0.430 175.876 176.300 0.009 0.000 1.224 72 D CA 0.400 54.413 54.000 0.021 0.000 0.879 72 D CB 1.144 41.957 40.800 0.022 0.000 1.057 72 D HN 0.590 nan 8.370 nan 0.000 0.491 73 L N 2.606 123.838 121.223 0.015 0.000 2.276 73 L HA 0.263 4.602 4.340 -0.001 0.000 0.286 73 L C -0.027 176.870 176.870 0.044 0.000 1.061 73 L CA -0.108 54.735 54.840 0.005 0.000 0.807 73 L CB 1.357 43.416 42.059 -0.000 0.000 1.177 73 L HN 0.121 nan 8.230 nan 0.000 0.429 74 T N 4.672 119.266 114.554 0.066 0.000 2.749 74 T HA 0.345 4.695 4.350 -0.001 0.000 0.295 74 T C -0.136 174.653 174.700 0.148 0.000 0.936 74 T CA -0.378 61.775 62.100 0.088 0.000 1.060 74 T CB 0.747 69.662 68.868 0.077 0.000 0.904 74 T HN 0.362 nan 8.240 nan 0.000 0.500 75 V N 7.814 127.788 119.914 0.099 0.000 2.488 75 V HA 0.204 4.324 4.120 -0.001 0.000 0.277 75 V C -1.913 174.200 176.094 0.031 0.000 1.046 75 V CA -1.894 60.455 62.300 0.082 0.000 0.986 75 V CB 0.452 32.298 31.823 0.039 0.000 0.989 75 V HN 0.691 nan 8.190 nan 0.000 0.475 76 P HA 0.204 nan 4.420 nan 0.000 0.270 76 P C 0.931 178.208 177.300 -0.039 0.000 1.223 76 P CA 0.415 63.491 63.100 -0.040 0.000 0.785 76 P CB 0.483 32.118 31.700 -0.107 0.000 0.923 77 T N -0.379 114.157 114.554 -0.031 0.000 12.481 77 T HA -0.300 4.050 4.350 -0.001 0.000 0.418 77 T C 1.593 176.280 174.700 -0.021 0.000 1.450 77 T CA 2.459 64.542 62.100 -0.028 0.000 2.393 77 T CB -2.399 66.446 68.868 -0.038 0.000 2.837 77 T HN 0.653 nan 8.240 nan 0.000 0.792 78 S N 1.650 117.336 115.700 -0.023 0.000 2.387 78 S HA 0.309 4.779 4.470 -0.001 0.000 0.226 78 S C 2.240 176.834 174.600 -0.009 0.000 1.026 78 S CA 1.501 59.689 58.200 -0.020 0.000 0.972 78 S CB -0.398 62.784 63.200 -0.030 0.000 0.814 78 S HN 2.221 nan 8.310 nan 0.000 0.477 79 G N 0.535 109.334 108.800 -0.001 0.000 2.179 79 G HA2 -0.246 3.714 3.960 -0.001 0.000 0.260 79 G HA3 -0.246 3.714 3.960 -0.001 0.000 0.260 79 G C -0.037 174.871 174.900 0.014 0.000 0.977 79 G CA 0.234 45.340 45.100 0.009 0.000 0.641 79 G HN 0.845 nan 8.290 nan 0.000 0.533 80 L N 1.347 122.576 121.223 0.010 0.000 2.490 80 L HA 0.541 4.880 4.340 -0.001 0.000 0.274 80 L C 0.389 177.274 176.870 0.024 0.000 1.201 80 L CA 0.041 54.890 54.840 0.014 0.000 0.869 80 L CB 1.147 43.208 42.059 0.003 0.000 1.123 80 L HN 0.152 nan 8.230 nan 0.000 0.484 81 V N 6.921 126.850 119.914 0.026 0.000 2.417 81 V HA 0.559 4.679 4.120 -0.001 0.000 0.291 81 V C -0.069 176.042 176.094 0.028 0.000 1.024 81 V CA -0.493 61.825 62.300 0.030 0.000 0.861 81 V CB 1.162 33.003 31.823 0.029 0.000 0.985 81 V HN 0.841 nan 8.190 nan 0.000 0.436 82 L N 1.100 122.340 121.223 0.028 0.000 2.469 82 L HA 0.765 5.105 4.340 -0.001 0.000 0.256 82 L C -1.145 175.757 176.870 0.054 0.000 1.006 82 L CA -0.725 54.134 54.840 0.032 0.000 0.832 82 L CB 2.515 44.567 42.059 -0.012 0.000 1.421 82 L HN 0.431 nan 8.230 nan 0.000 0.410 83 D N 1.472 121.923 120.400 0.086 0.000 2.365 83 D HA 0.238 4.877 4.640 -0.001 0.000 0.237 83 D C 0.801 177.208 176.300 0.178 0.000 1.190 83 D CA -0.146 53.927 54.000 0.122 0.000 0.867 83 D CB 1.926 42.805 40.800 0.131 0.000 1.050 83 D HN 0.489 nan 8.370 nan 0.000 0.491 84 V N 4.754 124.772 119.914 0.173 0.000 2.548 84 V HA -0.220 3.900 4.120 -0.001 0.000 0.249 84 V C 1.923 178.168 176.094 0.252 0.000 1.055 84 V CA 1.044 63.480 62.300 0.228 0.000 1.065 84 V CB -0.909 31.020 31.823 0.177 0.000 0.681 84 V HN 0.618 nan 8.190 nan 0.000 0.462 85 Y N 1.706 122.074 120.300 0.114 0.000 2.097 85 Y HA -0.294 4.255 4.550 -0.001 0.000 0.282 85 Y C 2.694 178.657 175.900 0.107 0.000 1.152 85 Y CA 2.458 60.612 58.100 0.090 0.000 1.136 85 Y CB -0.474 38.020 38.460 0.057 0.000 0.975 85 Y HN 0.215 nan 8.280 nan 0.000 0.498 86 T N -0.072 114.655 114.554 0.289 0.000 2.708 86 T HA -0.290 4.060 4.350 -0.001 0.000 0.266 86 T C 1.524 176.324 174.700 0.167 0.000 1.037 86 T CA 1.830 64.052 62.100 0.204 0.000 1.146 86 T CB -0.887 68.109 68.868 0.213 0.000 0.865 86 T HN 0.638 nan 8.240 nan 0.000 0.435 87 Y N 1.651 122.004 120.300 0.088 0.000 2.128 87 Y HA -0.117 4.433 4.550 -0.000 0.000 0.284 87 Y C 2.507 178.468 175.900 0.102 0.000 1.154 87 Y CA 1.334 59.505 58.100 0.118 0.000 1.149 87 Y CB -0.356 38.174 38.460 0.116 0.000 0.976 87 Y HN 0.190 nan 8.280 nan 0.000 0.505 88 A N 0.358 123.150 122.820 -0.046 0.000 1.874 88 A HA -0.120 4.199 4.320 -0.001 0.000 0.214 88 A C 1.969 179.455 177.584 -0.164 0.000 1.189 88 A CA 1.403 53.315 52.037 -0.208 0.000 0.615 88 A CB -0.683 18.241 19.000 -0.127 0.000 0.830 88 A HN 0.588 nan 8.150 nan 0.000 0.443 89 N N 0.031 118.589 118.700 -0.237 0.000 2.396 89 N HA -0.075 4.665 4.740 -0.001 0.000 0.180 89 N C 1.566 177.013 175.510 -0.104 0.000 1.028 89 N CA 1.088 53.988 53.050 -0.249 0.000 0.893 89 N CB -0.131 38.028 38.487 -0.546 0.000 0.967 89 N HN 0.485 nan 8.380 nan 0.000 0.440 90 G N -0.564 108.207 108.800 -0.048 0.000 2.985 90 G HA2 -0.094 3.865 3.960 -0.001 0.000 0.209 90 G HA3 -0.094 3.865 3.960 -0.001 0.000 0.209 90 G C 1.114 176.001 174.900 -0.022 0.000 1.165 90 G CA -0.392 44.696 45.100 -0.022 0.000 0.776 90 G HN 0.176 nan 8.290 nan 0.000 0.541 91 F N 1.757 121.612 119.950 -0.159 0.000 2.102 91 F HA -0.087 4.440 4.527 -0.001 0.000 0.298 91 F C 2.730 178.445 175.800 -0.142 0.000 1.105 91 F CA 1.802 59.705 58.000 -0.161 0.000 1.239 91 F CB -0.250 38.637 39.000 -0.188 0.000 0.991 91 F HN 0.191 nan 8.300 nan 0.000 0.474 92 S N -1.182 114.502 115.700 -0.028 0.000 2.382 92 S HA -0.210 4.259 4.470 -0.001 0.000 0.228 92 S C 2.347 176.834 174.600 -0.189 0.000 1.027 92 S CA 1.518 59.644 58.200 -0.124 0.000 0.991 92 S CB -0.824 62.370 63.200 -0.011 0.000 0.823 92 S HN 0.521 nan 8.310 nan 0.000 0.469 93 S N 0.423 116.033 115.700 -0.150 0.000 2.387 93 S HA -0.058 4.411 4.470 -0.001 0.000 0.226 93 S C 1.871 176.342 174.600 -0.215 0.000 1.026 93 S CA 1.627 59.739 58.200 -0.147 0.000 0.972 93 S CB -0.415 62.727 63.200 -0.097 0.000 0.814 93 S HN 0.506 nan 8.310 nan 0.000 0.477 94 K N 1.195 121.413 120.400 -0.303 0.000 2.009 94 K HA -0.040 4.279 4.320 -0.001 0.000 0.210 94 K C 2.151 178.475 176.600 -0.460 0.000 1.049 94 K CA 2.146 58.171 56.287 -0.435 0.000 0.929 94 K CB -1.304 30.795 32.500 -0.669 0.000 0.714 94 K HN 0.494 nan 8.250 nan 0.000 0.440 95 c N 0.226 118.503 118.600 -0.538 0.000 2.398 95 c HA -0.126 4.443 4.570 -0.001 0.000 0.276 95 c C 2.770 176.705 174.090 -0.259 0.000 1.222 95 c CA 1.112 57.181 56.329 -0.433 0.000 1.746 95 c CB -1.422 40.782 42.510 -0.511 0.000 2.039 95 c HN 0.647 nan 8.230 nan 0.000 0.470 96 A N 0.769 123.458 122.820 -0.219 0.000 2.015 96 A HA -0.122 4.198 4.320 -0.001 0.000 0.219 96 A C 2.233 179.742 177.584 -0.125 0.000 1.163 96 A CA 2.025 53.977 52.037 -0.143 0.000 0.646 96 A CB -0.658 18.273 19.000 -0.114 0.000 0.806 96 A HN 0.740 nan 8.150 nan 0.000 0.448 97 S N -0.699 114.912 115.700 -0.149 0.000 2.522 97 S HA 0.206 4.675 4.470 -0.001 0.000 0.227 97 S C 0.825 175.358 174.600 -0.112 0.000 0.986 97 S CA -0.214 57.912 58.200 -0.123 0.000 0.929 97 S CB -0.644 62.475 63.200 -0.135 0.000 0.769 97 S HN 0.400 nan 8.310 nan 0.000 0.529 98 L N 0.000 121.149 121.223 -0.124 0.000 2.949 98 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 98 L CA 0.000 54.783 54.840 -0.094 0.000 0.813 98 L CB 0.000 42.001 42.059 -0.097 0.000 0.961 98 L HN 0.000 nan 8.230 nan 0.000 0.502