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 2xqs_1_B DATA FIRST_RESID 2 DATA SEQUENCE ESNLTTAASV IAAALAVGIG SIGPGLGQGQ AAGQAVEGIA RQPEAEGKIR DATA SEQUENCE GTLLLSLAFM EALTIYGLVV ALVLLFANPF V 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 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.604 176.600 0.006 0.000 1.382 2 E CA 0.000 56.405 56.400 0.008 0.000 0.976 2 E CB 0.000 29.707 29.700 0.012 0.000 0.812 3 S N 3.162 118.866 115.700 0.006 0.000 2.592 3 S HA 0.275 4.745 4.470 0.000 0.000 0.151 3 S C -1.154 173.449 174.600 0.005 0.000 1.280 3 S CA -0.442 57.760 58.200 0.004 0.000 1.187 3 S CB -0.501 62.700 63.200 0.002 0.000 1.471 3 S HN 0.538 nan 8.310 nan 0.000 0.409 4 N N 2.360 121.065 118.700 0.007 0.000 2.593 4 N HA 0.460 5.201 4.740 0.000 0.000 0.304 4 N C 1.148 176.661 175.510 0.006 0.000 1.296 4 N CA -0.967 52.087 53.050 0.006 0.000 0.950 4 N CB 0.021 38.513 38.487 0.008 0.000 1.127 4 N HN 0.292 nan 8.380 nan 0.000 0.587 5 L N -0.871 120.354 121.223 0.003 0.000 2.027 5 L HA -0.136 4.204 4.340 0.000 0.000 0.206 5 L C 1.608 178.486 176.870 0.012 0.000 1.074 5 L CA 1.621 56.464 54.840 0.004 0.000 0.745 5 L CB -0.621 41.436 42.059 -0.003 0.000 0.898 5 L HN 0.674 nan 8.230 nan 0.000 0.433 6 T N -0.917 113.649 114.554 0.020 0.000 2.708 6 T HA -0.180 4.170 4.350 0.000 0.000 0.266 6 T C 1.800 176.529 174.700 0.048 0.000 1.037 6 T CA 1.962 64.091 62.100 0.047 0.000 1.146 6 T CB -0.501 68.412 68.868 0.075 0.000 0.865 6 T HN 0.586 nan 8.240 nan 0.000 0.435 7 T N 1.580 116.153 114.554 0.033 0.000 2.665 7 T HA -0.117 4.233 4.350 0.000 0.000 0.268 7 T C 2.271 176.974 174.700 0.006 0.000 1.035 7 T CA 1.293 63.403 62.100 0.016 0.000 1.151 7 T CB -0.767 68.106 68.868 0.008 0.000 0.862 7 T HN 0.376 nan 8.240 nan 0.000 0.438 8 A N 2.183 125.007 122.820 0.007 0.000 1.877 8 A HA 0.320 4.640 4.320 0.000 0.000 0.216 8 A C 2.882 180.468 177.584 0.004 0.000 1.186 8 A CA 2.047 54.085 52.037 0.002 0.000 0.620 8 A CB -1.485 17.516 19.000 0.002 0.000 0.822 8 A HN 0.763 nan 8.150 nan 0.000 0.443 9 A N -0.595 122.233 122.820 0.013 0.000 1.940 9 A HA -0.098 4.222 4.320 0.000 0.000 0.219 9 A C 2.439 180.033 177.584 0.017 0.000 1.176 9 A CA 2.162 54.209 52.037 0.017 0.000 0.631 9 A CB -0.877 18.140 19.000 0.028 0.000 0.814 9 A HN 0.453 nan 8.150 nan 0.000 0.446 10 S N -0.520 115.191 115.700 0.018 0.000 2.356 10 S HA -0.168 4.302 4.470 0.000 0.000 0.223 10 S C 2.085 176.672 174.600 -0.023 0.000 1.032 10 S CA 1.770 59.972 58.200 0.003 0.000 1.005 10 S CB -0.759 62.440 63.200 -0.001 0.000 0.867 10 S HN 0.853 nan 8.310 nan 0.000 0.449 11 V N 0.481 120.378 119.914 -0.027 0.000 2.358 11 V HA -0.076 4.044 4.120 0.000 0.000 0.246 11 V C 2.022 178.100 176.094 -0.027 0.000 1.047 11 V CA 1.162 63.438 62.300 -0.040 0.000 1.035 11 V CB -0.884 30.916 31.823 -0.038 0.000 0.658 11 V HN 0.318 nan 8.190 nan 0.000 0.452 12 I N 1.592 122.154 120.570 -0.014 0.000 2.179 12 I HA -0.183 3.987 4.170 0.000 0.000 0.242 12 I C 3.008 179.122 176.117 -0.005 0.000 1.088 12 I CA 2.035 63.330 61.300 -0.008 0.000 1.357 12 I CB -1.704 36.295 38.000 -0.002 0.000 1.051 12 I HN 0.414 nan 8.210 nan 0.000 0.409 13 A N 1.041 123.860 122.820 -0.002 0.000 1.892 13 A HA -0.227 4.093 4.320 0.000 0.000 0.218 13 A C 2.609 180.190 177.584 -0.005 0.000 1.188 13 A CA 2.522 54.561 52.037 0.002 0.000 0.631 13 A CB -0.971 18.034 19.000 0.009 0.000 0.822 13 A HN 0.439 nan 8.150 nan 0.000 0.447 14 A N -0.160 122.649 122.820 -0.019 0.000 1.873 14 A HA 0.034 4.354 4.320 0.000 0.000 0.218 14 A C 2.581 180.155 177.584 -0.016 0.000 1.193 14 A CA 2.803 54.823 52.037 -0.028 0.000 0.629 14 A CB -1.294 17.671 19.000 -0.057 0.000 0.826 14 A HN 1.268 nan 8.150 nan 0.000 0.447 15 A N -0.570 122.240 122.820 -0.016 0.000 1.908 15 A HA -0.089 4.231 4.320 0.000 0.000 0.218 15 A C 2.215 179.798 177.584 -0.002 0.000 1.181 15 A CA 1.658 53.689 52.037 -0.009 0.000 0.627 15 A CB -0.623 18.372 19.000 -0.010 0.000 0.818 15 A HN 0.500 nan 8.150 nan 0.000 0.445 16 L N -1.034 120.189 121.223 0.000 0.000 2.093 16 L HA -0.152 4.188 4.340 0.000 0.000 0.208 16 L C 3.066 179.942 176.870 0.009 0.000 1.085 16 L CA 0.926 55.770 54.840 0.005 0.000 0.755 16 L CB -0.600 41.463 42.059 0.007 0.000 0.904 16 L HN 0.447 nan 8.230 nan 0.000 0.435 17 A N -0.022 122.805 122.820 0.011 0.000 2.024 17 A HA -0.154 4.166 4.320 0.000 0.000 0.220 17 A C 2.126 179.721 177.584 0.019 0.000 1.164 17 A CA 2.081 54.129 52.037 0.018 0.000 0.643 17 A CB -0.591 18.420 19.000 0.019 0.000 0.806 17 A HN 0.394 nan 8.150 nan 0.000 0.451 18 V N -3.794 116.126 119.914 0.011 0.000 3.379 18 V HA 0.317 4.437 4.120 0.000 0.000 0.249 18 V C 2.136 178.233 176.094 0.005 0.000 1.184 18 V CA 1.026 63.332 62.300 0.009 0.000 1.106 18 V CB -0.916 30.912 31.823 0.008 0.000 0.826 18 V HN 0.301 nan 8.190 nan 0.000 0.465 19 G N 1.403 110.206 108.800 0.005 0.000 2.464 19 G HA2 -0.135 3.825 3.960 0.000 0.000 0.214 19 G HA3 -0.135 3.825 3.960 0.000 0.000 0.214 19 G C 1.463 176.366 174.900 0.005 0.000 1.218 19 G CA 1.358 46.460 45.100 0.004 0.000 0.794 19 G HN 0.474 nan 8.290 nan 0.000 0.542 20 I N 1.690 122.264 120.570 0.007 0.000 2.286 20 I HA -0.058 4.112 4.170 0.000 0.000 0.248 20 I C 3.066 179.188 176.117 0.009 0.000 1.115 20 I CA 1.063 62.368 61.300 0.009 0.000 1.392 20 I CB -0.489 37.517 38.000 0.011 0.000 1.065 20 I HN 0.235 nan 8.210 nan 0.000 0.418 21 G N 0.285 109.091 108.800 0.011 0.000 2.507 21 G HA2 -0.321 3.639 3.960 0.000 0.000 0.221 21 G HA3 -0.321 3.639 3.960 0.000 0.000 0.221 21 G C 1.708 176.607 174.900 -0.002 0.000 1.119 21 G CA 1.366 46.471 45.100 0.009 0.000 0.751 21 G HN 0.540 nan 8.290 nan 0.000 0.574 22 S N -0.428 115.270 115.700 -0.003 0.000 2.548 22 S HA 0.228 4.698 4.470 0.000 0.000 0.215 22 S C 2.114 176.711 174.600 -0.005 0.000 0.976 22 S CA 0.073 58.268 58.200 -0.008 0.000 0.908 22 S CB -0.028 63.167 63.200 -0.007 0.000 0.781 22 S HN 0.341 nan 8.310 nan 0.000 0.519 23 I N 2.453 123.023 120.570 -0.001 0.000 2.113 23 I HA -0.077 4.093 4.170 0.000 0.000 0.238 23 I C 2.914 179.031 176.117 0.001 0.000 1.070 23 I CA 1.456 62.757 61.300 0.001 0.000 1.332 23 I CB -1.074 36.928 38.000 0.003 0.000 1.044 23 I HN 0.470 nan 8.210 nan 0.000 0.402 24 G N 1.351 110.153 108.800 0.002 0.000 2.484 24 G HA2 -0.172 3.788 3.960 0.000 0.000 0.215 24 G HA3 -0.172 3.788 3.960 0.000 0.000 0.215 24 G C -0.587 174.313 174.900 0.000 0.000 1.219 24 G CA 0.825 45.927 45.100 0.003 0.000 0.791 24 G HN 0.289 nan 8.290 nan 0.000 0.550 25 P HA -0.056 nan 4.420 nan 0.000 0.216 25 P C 2.140 179.436 177.300 -0.006 0.000 1.150 25 P CA 1.719 64.813 63.100 -0.009 0.000 0.837 25 P CB -0.461 31.224 31.700 -0.025 0.000 0.786 26 G N 0.048 108.844 108.800 -0.006 0.000 2.514 26 G HA2 -0.265 3.695 3.960 0.000 0.000 0.217 26 G HA3 -0.265 3.695 3.960 0.000 0.000 0.217 26 G C 1.483 176.381 174.900 -0.002 0.000 1.198 26 G CA 0.908 46.006 45.100 -0.004 0.000 0.780 26 G HN 0.225 nan 8.290 nan 0.000 0.565 27 L N 0.819 122.042 121.223 -0.001 0.000 1.994 27 L HA 0.027 4.367 4.340 0.000 0.000 0.208 27 L C 3.274 180.143 176.870 -0.000 0.000 1.071 27 L CA 1.117 55.957 54.840 -0.000 0.000 0.745 27 L CB -1.038 41.022 42.059 0.001 0.000 0.892 27 L HN 0.324 nan 8.230 nan 0.000 0.431 28 G N -0.580 108.220 108.800 0.001 0.000 2.556 28 G HA2 -0.330 3.631 3.960 0.000 0.000 0.220 28 G HA3 -0.330 3.631 3.960 0.000 0.000 0.220 28 G C 1.519 176.420 174.900 0.001 0.000 1.156 28 G CA 0.954 46.055 45.100 0.001 0.000 0.766 28 G HN 0.441 nan 8.290 nan 0.000 0.583 29 Q N -0.083 119.718 119.800 0.002 0.000 2.079 29 Q HA 0.014 4.354 4.340 0.000 0.000 0.200 29 Q C 2.927 178.928 176.000 0.001 0.000 0.974 29 Q CA 0.858 56.662 55.803 0.003 0.000 0.840 29 Q CB -0.423 28.316 28.738 0.002 0.000 0.898 29 Q HN 0.463 nan 8.270 nan 0.000 0.430 30 G N 1.055 109.855 108.800 -0.000 0.000 2.476 30 G HA2 -0.378 3.582 3.960 0.000 0.000 0.218 30 G HA3 -0.378 3.582 3.960 0.000 0.000 0.218 30 G C 1.372 176.271 174.900 -0.001 0.000 1.164 30 G CA 1.250 46.350 45.100 -0.001 0.000 0.768 30 G HN 0.233 nan 8.290 nan 0.000 0.560 31 Q N 0.839 120.638 119.800 -0.002 0.000 2.045 31 Q HA -0.011 4.329 4.340 0.000 0.000 0.206 31 Q C 2.736 178.733 176.000 -0.004 0.000 0.991 31 Q CA 2.422 58.223 55.803 -0.003 0.000 0.851 31 Q CB -0.841 27.895 28.738 -0.004 0.000 0.911 31 Q HN 0.398 nan 8.270 nan 0.000 0.418 32 A N 0.266 123.084 122.820 -0.004 0.000 1.858 32 A HA -0.025 4.296 4.320 0.000 0.000 0.216 32 A C 2.335 179.917 177.584 -0.003 0.000 1.190 32 A CA 2.166 54.200 52.037 -0.005 0.000 0.617 32 A CB -1.420 17.578 19.000 -0.004 0.000 0.827 32 A HN 0.550 nan 8.150 nan 0.000 0.443 33 A N -0.385 122.435 122.820 -0.001 0.000 1.884 33 A HA -0.029 4.292 4.320 0.000 0.000 0.219 33 A C 2.497 180.080 177.584 -0.001 0.000 1.197 33 A CA 2.428 54.465 52.037 -0.000 0.000 0.637 33 A CB -1.653 17.348 19.000 0.001 0.000 0.827 33 A HN 0.881 nan 8.150 nan 0.000 0.450 34 G N -1.265 107.534 108.800 -0.002 0.000 2.491 34 G HA2 -0.294 3.666 3.960 0.000 0.000 0.218 34 G HA3 -0.294 3.666 3.960 0.000 0.000 0.218 34 G C 1.546 176.444 174.900 -0.003 0.000 1.180 34 G CA 1.120 46.219 45.100 -0.002 0.000 0.774 34 G HN 0.517 nan 8.290 nan 0.000 0.562 35 Q N 0.405 120.203 119.800 -0.004 0.000 2.124 35 Q HA -0.060 4.280 4.340 0.000 0.000 0.202 35 Q C 2.973 178.971 176.000 -0.004 0.000 0.977 35 Q CA 1.462 57.262 55.803 -0.005 0.000 0.850 35 Q CB -0.606 28.128 28.738 -0.007 0.000 0.901 35 Q HN 0.487 nan 8.270 nan 0.000 0.429 36 A N 0.834 123.652 122.820 -0.004 0.000 1.898 36 A HA -0.122 4.198 4.320 0.000 0.000 0.216 36 A C 2.349 179.932 177.584 -0.002 0.000 1.181 36 A CA 1.765 53.800 52.037 -0.003 0.000 0.620 36 A CB -0.760 18.239 19.000 -0.002 0.000 0.819 36 A HN 0.291 nan 8.150 nan 0.000 0.442 37 V N -1.845 118.069 119.914 -0.001 0.000 2.427 37 V HA -0.213 3.907 4.120 0.000 0.000 0.248 37 V C 2.151 178.244 176.094 -0.001 0.000 1.051 37 V CA 2.312 64.611 62.300 -0.001 0.000 1.048 37 V CB -1.033 30.790 31.823 -0.001 0.000 0.666 37 V HN 0.645 nan 8.190 nan 0.000 0.456 38 E N 1.522 121.721 120.200 -0.002 0.000 2.085 38 E HA -0.153 4.197 4.350 0.000 0.000 0.194 38 E C 2.213 178.812 176.600 -0.002 0.000 0.994 38 E CA 1.642 58.041 56.400 -0.002 0.000 0.801 38 E CB -0.616 29.083 29.700 -0.003 0.000 0.743 38 E HN 0.670 nan 8.360 nan 0.000 0.453 39 G N 1.224 110.022 108.800 -0.003 0.000 2.418 39 G HA2 -0.225 3.736 3.960 0.000 0.000 0.217 39 G HA3 -0.225 3.736 3.960 0.000 0.000 0.217 39 G C 1.605 176.503 174.900 -0.002 0.000 1.158 39 G CA 0.709 45.807 45.100 -0.003 0.000 0.771 39 G HN 0.247 nan 8.290 nan 0.000 0.545 40 I N 1.255 121.824 120.570 -0.002 0.000 2.315 40 I HA -0.139 4.031 4.170 0.000 0.000 0.248 40 I C 3.229 179.345 176.117 -0.001 0.000 1.117 40 I CA 0.811 62.110 61.300 -0.001 0.000 1.404 40 I CB -0.124 37.876 38.000 -0.001 0.000 1.071 40 I HN 0.253 nan 8.210 nan 0.000 0.419 41 A N 0.737 123.556 122.820 -0.001 0.000 1.930 41 A HA -0.224 4.096 4.320 0.000 0.000 0.217 41 A C 2.458 180.041 177.584 -0.001 0.000 1.175 41 A CA 1.517 53.553 52.037 -0.001 0.000 0.627 41 A CB -0.546 18.454 19.000 -0.001 0.000 0.815 41 A HN 0.351 nan 8.150 nan 0.000 0.443 42 R N -1.425 119.074 120.500 -0.002 0.000 2.062 42 R HA -0.071 4.269 4.340 0.000 0.000 0.229 42 R C 0.410 176.709 176.300 -0.002 0.000 1.128 42 R CA 1.585 57.684 56.100 -0.002 0.000 0.960 42 R CB -0.007 30.292 30.300 -0.002 0.000 0.855 42 R HN 0.384 nan 8.270 nan 0.000 0.432 43 Q N -0.300 119.499 119.800 -0.002 0.000 3.064 43 Q HA 0.266 4.606 4.340 0.000 0.000 0.258 43 Q C -2.279 173.720 176.000 -0.001 0.000 0.972 43 Q CA -2.313 53.489 55.803 -0.002 0.000 0.761 43 Q CB 1.822 30.559 28.738 -0.002 0.000 1.281 43 Q HN 0.051 nan 8.270 nan 0.000 0.455 44 P HA -0.214 nan 4.420 nan 0.000 0.216 44 P C 0.703 178.003 177.300 -0.000 0.000 1.150 44 P CA 1.112 64.212 63.100 -0.001 0.000 0.843 44 P CB 0.413 32.113 31.700 -0.000 0.000 0.787 45 E N -0.660 119.539 120.200 -0.001 0.000 2.273 45 E HA -0.180 4.171 4.350 0.000 0.000 0.198 45 E C 1.359 177.959 176.600 -0.000 0.000 1.002 45 E CA 1.054 57.453 56.400 -0.000 0.000 0.828 45 E CB -0.279 29.420 29.700 -0.001 0.000 0.747 45 E HN 0.143 nan 8.360 nan 0.000 0.491 46 A N 0.496 123.315 122.820 -0.001 0.000 2.387 46 A HA 0.011 4.331 4.320 0.000 0.000 0.234 46 A C 1.666 179.250 177.584 -0.001 0.000 1.253 46 A CA -0.143 51.893 52.037 -0.001 0.000 0.894 46 A CB 0.071 19.070 19.000 -0.002 0.000 0.963 46 A HN 0.188 nan 8.150 nan 0.000 0.508 47 E N 0.999 121.199 120.200 -0.000 0.000 2.058 47 E HA -0.203 4.147 4.350 0.000 0.000 0.194 47 E C 1.967 178.567 176.600 0.001 0.000 0.997 47 E CA 1.767 58.167 56.400 0.000 0.000 0.801 47 E CB -0.455 29.245 29.700 0.001 0.000 0.746 47 E HN 0.461 nan 8.360 nan 0.000 0.450 48 G N 1.434 110.234 108.800 0.001 0.000 2.446 48 G HA2 -0.275 3.685 3.960 0.000 0.000 0.217 48 G HA3 -0.275 3.685 3.960 0.000 0.000 0.217 48 G C 1.712 176.614 174.900 0.003 0.000 1.168 48 G CA 1.123 46.224 45.100 0.002 0.000 0.771 48 G HN 0.269 nan 8.290 nan 0.000 0.551 49 K N -0.053 120.348 120.400 0.002 0.000 2.026 49 K HA 0.026 4.346 4.320 0.000 0.000 0.208 49 K C 2.470 179.070 176.600 0.000 0.000 1.048 49 K CA 0.976 57.263 56.287 0.001 0.000 0.929 49 K CB -0.266 32.233 32.500 -0.001 0.000 0.713 49 K HN 0.327 nan 8.250 nan 0.000 0.439 50 I N 0.846 121.416 120.570 -0.000 0.000 2.142 50 I HA -0.291 3.879 4.170 0.000 0.000 0.240 50 I C 2.757 178.874 176.117 0.001 0.000 1.078 50 I CA 1.191 62.491 61.300 -0.001 0.000 1.343 50 I CB -0.232 37.767 38.000 -0.002 0.000 1.046 50 I HN 0.149 nan 8.210 nan 0.000 0.405 51 R N 0.942 121.443 120.500 0.003 0.000 2.127 51 R HA -0.168 4.172 4.340 0.000 0.000 0.238 51 R C 2.227 178.532 176.300 0.008 0.000 1.134 51 R CA 1.674 57.777 56.100 0.005 0.000 0.975 51 R CB -0.484 29.819 30.300 0.005 0.000 0.865 51 R HN 0.468 nan 8.270 nan 0.000 0.447 52 G N -1.044 107.760 108.800 0.008 0.000 2.414 52 G HA2 -0.204 3.756 3.960 0.000 0.000 0.215 52 G HA3 -0.204 3.756 3.960 0.000 0.000 0.215 52 G C 1.274 176.182 174.900 0.013 0.000 1.188 52 G CA 1.143 46.250 45.100 0.011 0.000 0.783 52 G HN 0.347 nan 8.290 nan 0.000 0.537 53 T N 1.236 115.794 114.554 0.006 0.000 2.904 53 T HA 0.049 4.399 4.350 0.000 0.000 0.267 53 T C 2.215 176.917 174.700 0.003 0.000 1.059 53 T CA 0.386 62.487 62.100 0.001 0.000 1.137 53 T CB -0.103 68.760 68.868 -0.010 0.000 0.879 53 T HN 0.097 nan 8.240 nan 0.000 0.467 54 L N 0.579 121.806 121.223 0.005 0.000 1.989 54 L HA -0.079 4.261 4.340 0.000 0.000 0.211 54 L C 2.369 179.252 176.870 0.021 0.000 1.071 54 L CA 1.652 56.497 54.840 0.008 0.000 0.749 54 L CB -0.464 41.599 42.059 0.007 0.000 0.890 54 L HN 0.304 nan 8.230 nan 0.000 0.431 55 L N -0.739 120.499 121.223 0.025 0.000 2.017 55 L HA -0.291 4.050 4.340 0.000 0.000 0.208 55 L C 2.591 179.500 176.870 0.065 0.000 1.073 55 L CA 1.128 55.990 54.840 0.036 0.000 0.745 55 L CB -0.291 41.785 42.059 0.029 0.000 0.894 55 L HN 0.294 nan 8.230 nan 0.000 0.432 56 L N -0.712 120.555 121.223 0.072 0.000 2.021 56 L HA -0.304 4.036 4.340 0.000 0.000 0.215 56 L C 2.569 179.552 176.870 0.187 0.000 1.074 56 L CA 2.242 57.160 54.840 0.130 0.000 0.760 56 L CB -0.652 41.457 42.059 0.083 0.000 0.889 56 L HN 0.202 nan 8.230 nan 0.000 0.433 57 S N -0.596 115.151 115.700 0.077 0.000 2.348 57 S HA -0.151 4.319 4.470 0.000 0.000 0.221 57 S C 1.943 176.609 174.600 0.111 0.000 1.033 57 S CA 1.597 59.830 58.200 0.055 0.000 1.010 57 S CB -0.506 62.692 63.200 -0.004 0.000 0.891 57 S HN 0.467 nan 8.310 nan 0.000 0.442 58 L N 1.111 122.379 121.223 0.075 0.000 2.127 58 L HA -0.190 4.150 4.340 0.000 0.000 0.211 58 L C 2.730 179.639 176.870 0.064 0.000 1.089 58 L CA 1.068 55.941 54.840 0.055 0.000 0.757 58 L CB -0.887 41.191 42.059 0.031 0.000 0.899 58 L HN 0.334 nan 8.230 nan 0.000 0.434 59 A N 0.489 123.366 122.820 0.095 0.000 1.829 59 A HA -0.243 4.077 4.320 0.000 0.000 0.216 59 A C 2.012 179.615 177.584 0.032 0.000 1.207 59 A CA 1.579 53.645 52.037 0.048 0.000 0.622 59 A CB -1.147 17.882 19.000 0.049 0.000 0.846 59 A HN 0.248 nan 8.150 nan 0.000 0.447 60 F N -0.395 119.538 119.950 -0.029 0.000 2.082 60 F HA -0.348 4.179 4.527 0.000 0.000 0.298 60 F C 2.677 178.436 175.800 -0.068 0.000 1.091 60 F CA 2.338 60.317 58.000 -0.034 0.000 1.230 60 F CB -0.362 38.629 39.000 -0.014 0.000 0.983 60 F HN 0.164 nan 8.300 nan 0.000 0.485 61 M N -1.145 118.533 119.600 0.130 0.000 2.200 61 M HA -0.171 4.309 4.480 0.000 0.000 0.265 61 M C 2.088 178.361 176.300 -0.045 0.000 1.066 61 M CA 1.536 56.857 55.300 0.036 0.000 1.127 61 M CB -0.334 32.287 32.600 0.035 0.000 1.379 61 M HN 0.041 nan 8.290 nan 0.000 0.420 62 E N 0.688 120.856 120.200 -0.054 0.000 2.208 62 E HA -0.065 4.285 4.350 0.000 0.000 0.193 62 E C 1.827 178.320 176.600 -0.180 0.000 0.988 62 E CA 1.219 57.565 56.400 -0.089 0.000 0.828 62 E CB 0.031 29.697 29.700 -0.058 0.000 0.763 62 E HN 0.399 nan 8.360 nan 0.000 0.478 63 A N 0.593 123.265 122.820 -0.246 0.000 1.933 63 A HA -0.157 4.163 4.320 0.000 0.000 0.218 63 A C 2.118 179.151 177.584 -0.919 0.000 1.175 63 A CA 1.289 53.046 52.037 -0.466 0.000 0.628 63 A CB -0.687 18.071 19.000 -0.403 0.000 0.814 63 A HN 0.343 nan 8.150 nan 0.000 0.444 64 L N -0.858 119.997 121.223 -0.612 0.000 2.083 64 L HA -0.159 4.181 4.340 0.000 0.000 0.209 64 L C 2.582 179.253 176.870 -0.330 0.000 1.083 64 L CA 1.781 56.312 54.840 -0.515 0.000 0.752 64 L CB -0.909 41.049 42.059 -0.169 0.000 0.899 64 L HN 0.322 nan 8.230 nan 0.000 0.433 65 T N -0.384 114.036 114.554 -0.224 0.000 3.014 65 T HA 0.058 4.409 4.350 0.000 0.000 0.263 65 T C 1.914 176.562 174.700 -0.086 0.000 1.078 65 T CA 0.672 62.709 62.100 -0.106 0.000 1.135 65 T CB 0.000 68.828 68.868 -0.068 0.000 0.895 65 T HN 0.171 nan 8.240 nan 0.000 0.480 66 I N 0.464 120.942 120.570 -0.154 0.000 2.394 66 I HA -0.144 4.026 4.170 0.000 0.000 0.251 66 I C 1.985 178.152 176.117 0.084 0.000 1.136 66 I CA 1.047 62.315 61.300 -0.055 0.000 1.425 66 I CB -0.310 37.647 38.000 -0.073 0.000 1.079 66 I HN 0.199 nan 8.210 nan 0.000 0.425 67 Y N 0.935 121.231 120.300 -0.006 0.000 2.207 67 Y HA -0.180 4.370 4.550 0.000 0.000 0.287 67 Y C 2.603 178.502 175.900 -0.002 0.000 1.156 67 Y CA 0.874 58.971 58.100 -0.006 0.000 1.182 67 Y CB -1.769 36.688 38.460 -0.005 0.000 0.979 67 Y HN 0.139 nan 8.280 nan 0.000 0.521 68 G N -0.144 108.745 108.800 0.148 0.000 2.404 68 G HA2 -0.226 3.734 3.960 0.000 0.000 0.215 68 G HA3 -0.226 3.734 3.960 0.000 0.000 0.215 68 G C 1.762 176.698 174.900 0.060 0.000 1.174 68 G CA 0.889 46.037 45.100 0.080 0.000 0.780 68 G HN 0.364 nan 8.290 nan 0.000 0.537 69 L N 0.848 122.103 121.223 0.052 0.000 2.043 69 L HA -0.057 4.283 4.340 0.000 0.000 0.212 69 L C 2.867 179.774 176.870 0.061 0.000 1.075 69 L CA 1.479 56.347 54.840 0.047 0.000 0.752 69 L CB -0.589 41.492 42.059 0.038 0.000 0.891 69 L HN 0.085 nan 8.230 nan 0.000 0.432 70 V N -1.345 118.616 119.914 0.079 0.000 2.295 70 V HA -0.274 3.846 4.120 0.000 0.000 0.246 70 V C 2.503 178.626 176.094 0.049 0.000 1.049 70 V CA 1.635 63.978 62.300 0.072 0.000 1.024 70 V CB -0.245 31.628 31.823 0.084 0.000 0.648 70 V HN 0.347 nan 8.190 nan 0.000 0.447 71 V N 0.173 120.112 119.914 0.043 0.000 2.343 71 V HA -0.278 3.842 4.120 0.000 0.000 0.247 71 V C 2.684 178.780 176.094 0.003 0.000 1.051 71 V CA 2.023 64.333 62.300 0.017 0.000 1.036 71 V CB -1.089 30.747 31.823 0.021 0.000 0.654 71 V HN 0.581 nan 8.190 nan 0.000 0.451 72 A N -0.226 122.600 122.820 0.010 0.000 1.908 72 A HA -0.186 4.134 4.320 0.000 0.000 0.218 72 A C 2.165 179.729 177.584 -0.034 0.000 1.181 72 A CA 2.000 54.028 52.037 -0.014 0.000 0.627 72 A CB -0.509 18.489 19.000 -0.003 0.000 0.818 72 A HN 0.539 nan 8.150 nan 0.000 0.445 73 L N -0.736 120.503 121.223 0.027 0.000 2.179 73 L HA -0.066 4.274 4.340 0.000 0.000 0.208 73 L C 2.342 179.266 176.870 0.091 0.000 1.096 73 L CA 0.420 55.322 54.840 0.104 0.000 0.779 73 L CB -0.403 41.805 42.059 0.248 0.000 0.922 73 L HN 0.203 nan 8.230 nan 0.000 0.443 74 V N 0.262 120.199 119.914 0.038 0.000 2.490 74 V HA -0.262 3.858 4.120 0.000 0.000 0.250 74 V C 2.305 178.366 176.094 -0.055 0.000 1.061 74 V CA 1.530 63.831 62.300 0.001 0.000 1.064 74 V CB -0.366 31.439 31.823 -0.030 0.000 0.670 74 V HN 0.386 nan 8.190 nan 0.000 0.461 75 L N -1.132 120.043 121.223 -0.079 0.000 2.313 75 L HA -0.018 4.322 4.340 0.000 0.000 0.214 75 L C 2.073 178.850 176.870 -0.155 0.000 1.119 75 L CA 1.074 55.850 54.840 -0.106 0.000 0.809 75 L CB -0.180 41.830 42.059 -0.081 0.000 0.933 75 L HN 0.327 nan 8.230 nan 0.000 0.449 76 L N -2.655 118.411 121.223 -0.261 0.000 2.425 76 L HA 0.073 4.414 4.340 0.000 0.000 0.215 76 L C 1.586 178.154 176.870 -0.503 0.000 1.065 76 L CA 0.361 54.910 54.840 -0.483 0.000 0.842 76 L CB 0.072 41.641 42.059 -0.817 0.000 1.033 76 L HN 0.081 nan 8.230 nan 0.000 0.474 77 F N -0.763 119.173 119.950 -0.023 0.000 2.711 77 F HA 0.357 4.884 4.527 0.000 0.000 0.296 77 F C 1.516 177.297 175.800 -0.030 0.000 1.096 77 F CA 0.019 58.005 58.000 -0.022 0.000 1.280 77 F CB 0.125 39.114 39.000 -0.018 0.000 1.060 77 F HN -0.146 nan 8.300 nan 0.000 0.608 78 A N -0.072 122.817 122.820 0.116 0.000 2.643 78 A HA 0.240 4.560 4.320 0.000 0.000 0.295 78 A C -0.037 177.522 177.584 -0.042 0.000 1.065 78 A CA -0.418 51.642 52.037 0.039 0.000 0.986 78 A CB -1.008 18.012 19.000 0.034 0.000 1.212 78 A HN 0.181 nan 8.150 nan 0.000 0.516 79 N N 1.917 120.582 118.700 -0.059 0.000 2.411 79 N HA 0.088 4.828 4.740 0.000 0.000 0.265 79 N C -0.923 174.486 175.510 -0.168 0.000 1.266 79 N CA -0.548 52.424 53.050 -0.130 0.000 0.889 79 N CB 1.042 39.476 38.487 -0.088 0.000 1.069 79 N HN 0.199 nan 8.380 nan 0.000 0.476 80 P HA -0.049 nan 4.420 nan 0.000 0.231 80 P C 0.128 177.289 177.300 -0.231 0.000 1.168 80 P CA 1.175 64.046 63.100 -0.382 0.000 0.779 80 P CB 0.175 31.466 31.700 -0.681 0.000 0.844 81 F N -0.202 119.748 119.950 -0.000 0.000 2.490 81 F HA 0.117 4.644 4.527 0.000 0.000 0.280 81 F C 1.515 177.314 175.800 -0.002 0.000 1.030 81 F CA -0.290 57.709 58.000 -0.002 0.000 1.367 81 F CB 0.180 39.178 39.000 -0.004 0.000 1.131 81 F HN -0.289 nan 8.300 nan 0.000 0.632 82 V N 0.000 120.003 119.914 0.148 0.000 0.000 82 V HA 0.000 4.120 4.120 0.000 0.000 0.000 82 V CA 0.000 62.351 62.300 0.085 0.000 0.000 82 V CB 0.000 31.873 31.823 0.083 0.000 0.000 82 V HN 0.000 nan 8.190 nan 0.000 0.000