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 2ott_1_Y DATA FIRST_RESID 7 DATA SEQUENCE PAVESRLVGG SSIcEGTVEV RQGAQWAALc DXXXXXXSLR WEEVcREQQc DATA SEQUENCE GSVNSYRVLD AGDPTSRGLF cPHQKLSQcH ELWERNSYcK KVFVTcQD 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 7 P HA 0.000 nan 4.420 nan 0.000 0.216 7 P C 0.000 177.292 177.300 -0.013 0.000 1.155 7 P CA 0.000 63.085 63.100 -0.024 0.000 0.800 7 P CB 0.000 31.682 31.700 -0.031 0.000 0.726 8 A N 1.427 124.237 122.820 -0.017 0.000 2.293 8 A HA 0.656 4.976 4.320 0.000 0.000 0.302 8 A C 0.189 177.754 177.584 -0.032 0.000 1.119 8 A CA -0.595 51.436 52.037 -0.010 0.000 0.823 8 A CB 0.959 19.956 19.000 -0.004 0.000 1.097 8 A HN 0.324 nan 8.150 nan 0.000 0.491 9 V N 2.972 122.870 119.914 -0.027 0.000 2.470 9 V HA 0.230 4.350 4.120 0.000 0.000 0.276 9 V C 0.577 176.659 176.094 -0.020 0.000 1.040 9 V CA -0.009 62.268 62.300 -0.039 0.000 1.008 9 V CB 0.301 32.105 31.823 -0.033 0.000 0.990 9 V HN 0.995 nan 8.190 nan 0.000 0.477 10 E N 4.233 124.413 120.200 -0.034 0.000 2.235 10 E HA 0.748 5.098 4.350 0.000 0.000 0.265 10 E C -0.699 176.019 176.600 0.197 0.000 0.940 10 E CA -0.744 55.694 56.400 0.064 0.000 0.819 10 E CB 2.239 31.992 29.700 0.088 0.000 1.206 10 E HN 0.602 nan 8.360 nan 0.000 0.409 11 S N 1.351 117.211 115.700 0.267 0.000 2.634 11 S HA 0.887 5.357 4.470 0.000 0.000 0.296 11 S C -0.619 174.129 174.600 0.246 0.000 1.104 11 S CA -1.025 57.359 58.200 0.306 0.000 0.920 11 S CB 1.659 64.961 63.200 0.171 0.000 1.111 11 S HN 0.730 nan 8.310 nan 0.000 0.493 12 R N -0.143 120.417 120.500 0.098 0.000 2.733 12 R HA 0.654 4.994 4.340 0.000 0.000 0.272 12 R C -1.813 174.405 176.300 -0.135 0.000 1.029 12 R CA -0.955 55.085 56.100 -0.101 0.000 0.888 12 R CB 0.500 30.597 30.300 -0.339 0.000 1.251 12 R HN 0.568 nan 8.270 nan 0.000 0.464 13 L N 1.401 122.522 121.223 -0.170 0.000 2.298 13 L HA 0.640 4.980 4.340 0.000 0.000 0.284 13 L C -0.768 175.974 176.870 -0.212 0.000 1.013 13 L CA -1.241 53.477 54.840 -0.203 0.000 0.824 13 L CB 1.851 43.779 42.059 -0.219 0.000 1.221 13 L HN 0.327 nan 8.230 nan 0.000 0.418 14 V N 2.201 121.992 119.914 -0.204 0.000 2.483 14 V HA 0.628 4.748 4.120 0.000 0.000 0.295 14 V C 0.897 176.924 176.094 -0.111 0.000 1.035 14 V CA 0.376 62.578 62.300 -0.163 0.000 0.896 14 V CB 1.360 33.092 31.823 -0.152 0.000 0.986 14 V HN 1.036 nan 8.190 nan 0.000 0.447 15 G N 3.597 112.354 108.800 -0.071 0.000 2.175 15 G HA2 -0.147 3.813 3.960 0.000 0.000 0.244 15 G HA3 -0.147 3.813 3.960 0.000 0.000 0.244 15 G C 0.536 175.462 174.900 0.042 0.000 0.982 15 G CA -0.083 45.014 45.100 -0.004 0.000 0.641 15 G HN 1.319 nan 8.290 nan 0.000 0.527 16 G N -0.002 108.794 108.800 -0.007 0.000 2.537 16 G HA2 0.564 4.524 3.960 0.000 0.000 0.273 16 G HA3 0.564 4.524 3.960 0.000 0.000 0.273 16 G C 1.223 176.139 174.900 0.027 0.000 1.189 16 G CA 0.921 46.047 45.100 0.044 0.000 0.881 16 G HN 1.241 nan 8.290 nan 0.000 0.535 17 S N -1.318 114.412 115.700 0.050 0.000 2.555 17 S HA 0.116 4.586 4.470 0.000 0.000 0.230 17 S C 1.110 175.713 174.600 0.005 0.000 0.978 17 S CA 0.658 58.872 58.200 0.024 0.000 0.934 17 S CB -0.449 62.768 63.200 0.028 0.000 0.766 17 S HN 1.255 nan 8.310 nan 0.000 0.533 18 S N 0.447 116.143 115.700 -0.005 0.000 2.705 18 S HA 0.541 5.011 4.470 0.000 0.000 0.280 18 S C 0.626 175.198 174.600 -0.047 0.000 1.174 18 S CA -0.579 57.608 58.200 -0.022 0.000 0.823 18 S CB 0.392 63.584 63.200 -0.014 0.000 1.162 18 S HN 0.438 nan 8.310 nan 0.000 0.487 19 I N -1.655 118.884 120.570 -0.051 0.000 3.176 19 I HA 0.188 4.358 4.170 0.000 0.000 0.275 19 I C 1.296 177.367 176.117 -0.077 0.000 1.298 19 I CA 0.428 61.684 61.300 -0.073 0.000 1.445 19 I CB -0.704 37.257 38.000 -0.064 0.000 1.075 19 I HN 0.495 nan 8.210 nan 0.000 0.482 20 c N 1.525 120.090 118.600 -0.058 0.000 2.613 20 c HA 0.296 4.866 4.570 0.000 0.000 0.273 20 c C 0.767 174.806 174.090 -0.085 0.000 1.304 20 c CA 0.046 56.343 56.329 -0.055 0.000 1.702 20 c CB -2.113 40.382 42.510 -0.025 0.000 1.792 20 c HN 0.492 nan 8.230 nan 0.000 0.588 21 E N -0.647 119.472 120.200 -0.135 0.000 2.304 21 E HA 0.534 4.884 4.350 0.000 0.000 0.277 21 E C -0.197 176.152 176.600 -0.418 0.000 0.898 21 E CA 0.064 56.331 56.400 -0.222 0.000 0.764 21 E CB 2.325 32.001 29.700 -0.040 0.000 1.216 21 E HN 0.390 nan 8.360 nan 0.000 0.419 22 G N 0.778 109.018 108.800 -0.934 0.000 2.343 22 G HA2 0.092 4.052 3.960 0.000 0.000 0.289 22 G HA3 0.092 4.052 3.960 0.000 0.000 0.289 22 G C -0.811 173.537 174.900 -0.920 0.000 1.295 22 G CA -0.281 44.252 45.100 -0.944 0.000 0.869 22 G HN 0.419 nan 8.290 nan 0.000 0.522 23 T N -1.101 113.218 114.554 -0.392 0.000 2.856 23 T HA 0.540 4.890 4.350 0.000 0.000 0.292 23 T C 0.350 174.950 174.700 -0.167 0.000 0.980 23 T CA -0.302 61.680 62.100 -0.197 0.000 1.091 23 T CB 1.123 70.002 68.868 0.019 0.000 0.936 23 T HN 1.111 nan 8.240 nan 0.000 0.503 24 V N 5.098 124.931 119.914 -0.135 0.000 2.479 24 V HA 0.257 4.377 4.120 0.000 0.000 0.281 24 V C 0.655 176.767 176.094 0.029 0.000 1.031 24 V CA 0.024 62.288 62.300 -0.061 0.000 1.038 24 V CB 0.059 31.865 31.823 -0.028 0.000 0.981 24 V HN 0.920 nan 8.190 nan 0.000 0.478 25 E N 3.083 123.315 120.200 0.053 0.000 2.235 25 E HA 0.788 5.138 4.350 0.000 0.000 0.265 25 E C -1.025 175.780 176.600 0.342 0.000 0.940 25 E CA -0.708 55.795 56.400 0.171 0.000 0.819 25 E CB 2.563 32.339 29.700 0.126 0.000 1.206 25 E HN 0.576 nan 8.360 nan 0.000 0.409 26 V N -1.130 119.027 119.914 0.405 0.000 3.159 26 V HA 0.806 4.926 4.120 0.000 0.000 0.308 26 V C -0.808 175.354 176.094 0.113 0.000 1.190 26 V CA -1.102 61.385 62.300 0.312 0.000 1.037 26 V CB 2.013 33.926 31.823 0.151 0.000 1.060 26 V HN 0.902 nan 8.190 nan 0.000 0.437 27 R N 0.852 121.229 120.500 -0.205 0.000 2.752 27 R HA 0.708 5.048 4.340 0.000 0.000 0.271 27 R C -1.536 174.603 176.300 -0.267 0.000 1.026 27 R CA -0.931 54.942 56.100 -0.379 0.000 0.901 27 R CB 2.026 31.779 30.300 -0.913 0.000 1.243 27 R HN 0.664 nan 8.270 nan 0.000 0.463 28 Q N 0.682 120.354 119.800 -0.213 0.000 2.695 28 Q HA 0.244 4.584 4.340 0.000 0.000 0.246 28 Q C -0.541 175.374 176.000 -0.142 0.000 0.961 28 Q CA -0.483 55.235 55.803 -0.141 0.000 0.708 28 Q CB 2.019 30.718 28.738 -0.064 0.000 1.282 28 Q HN 0.966 nan 8.270 nan 0.000 0.482 29 G N 1.686 110.382 108.800 -0.174 0.000 2.912 29 G HA2 0.009 3.969 3.960 0.000 0.000 0.309 29 G HA3 0.009 3.969 3.960 0.000 0.000 0.309 29 G C 0.014 174.836 174.900 -0.130 0.000 0.286 29 G CA 0.886 45.882 45.100 -0.174 0.000 1.199 29 G HN 0.579 nan 8.290 nan 0.000 0.193 30 A N 3.245 125.977 122.820 -0.146 0.000 2.858 30 A HA 0.887 5.208 4.320 0.000 0.000 0.232 30 A C 0.255 177.753 177.584 -0.142 0.000 1.258 30 A CA -0.557 51.331 52.037 -0.248 0.000 0.909 30 A CB 0.942 19.787 19.000 -0.258 0.000 1.491 30 A HN 0.623 nan 8.150 nan 0.000 0.472 31 Q N -1.193 118.542 119.800 -0.109 0.000 2.195 31 Q HA 0.278 4.618 4.340 0.000 0.000 0.250 31 Q C -1.333 174.585 176.000 -0.137 0.000 0.988 31 Q CA -0.264 55.480 55.803 -0.099 0.000 0.911 31 Q CB 0.838 29.590 28.738 0.022 0.000 1.258 31 Q HN 0.666 nan 8.270 nan 0.000 0.475 32 W N 0.556 121.871 121.300 0.024 0.000 2.181 32 W HA 0.377 5.038 4.660 0.000 0.000 0.335 32 W C 0.252 176.790 176.519 0.032 0.000 1.310 32 W CA 0.149 57.509 57.345 0.026 0.000 1.226 32 W CB 0.560 30.031 29.460 0.019 0.000 1.155 32 W HN 0.569 nan 8.180 nan 0.000 0.565 33 A N 1.639 124.650 122.820 0.318 0.000 2.606 33 A HA 0.826 5.146 4.320 0.000 0.000 0.293 33 A C -0.950 176.752 177.584 0.196 0.000 1.082 33 A CA -0.806 51.353 52.037 0.204 0.000 0.685 33 A CB 0.535 19.622 19.000 0.146 0.000 1.284 33 A HN 0.884 nan 8.150 nan 0.000 0.408 34 A N 0.562 123.470 122.820 0.147 0.000 2.445 34 A HA 0.521 4.841 4.320 0.000 0.000 0.242 34 A C 0.158 177.831 177.584 0.148 0.000 1.075 34 A CA -0.141 51.975 52.037 0.131 0.000 0.777 34 A CB 0.053 19.114 19.000 0.103 0.000 1.013 34 A HN 1.162 nan 8.150 nan 0.000 0.493 35 L N 2.254 123.566 121.223 0.148 0.000 2.319 35 L HA 0.214 4.554 4.340 0.000 0.000 0.280 35 L C -0.582 176.400 176.870 0.186 0.000 1.099 35 L CA -0.429 54.510 54.840 0.165 0.000 0.828 35 L CB 0.405 42.572 42.059 0.181 0.000 1.150 35 L HN 0.775 nan 8.230 nan 0.000 0.442 36 c N 4.487 123.226 118.600 0.231 0.000 2.415 36 c HA 0.170 4.740 4.570 0.000 0.000 0.369 36 c C 0.779 175.058 174.090 0.315 0.000 1.279 36 c CA -1.036 55.463 56.329 0.284 0.000 1.886 36 c CB 0.142 42.866 42.510 0.357 0.000 2.468 36 c HN 0.711 nan 8.230 nan 0.000 0.553 45 L N 2.204 123.238 121.223 -0.314 0.000 2.141 45 L HA 0.106 4.447 4.340 0.000 0.000 0.209 45 L C 2.475 179.131 176.870 -0.357 0.000 1.094 45 L CA 1.361 56.048 54.840 -0.254 0.000 0.763 45 L CB -0.292 41.648 42.059 -0.199 0.000 0.908 45 L HN 0.275 nan 8.230 nan 0.000 0.437 46 R N -0.343 119.781 120.500 -0.626 0.000 2.105 46 R HA -0.216 4.124 4.340 0.000 0.000 0.239 46 R C 2.059 177.994 176.300 -0.609 0.000 1.135 46 R CA 2.111 57.742 56.100 -0.782 0.000 0.967 46 R CB -0.296 29.207 30.300 -1.327 0.000 0.861 46 R HN 0.419 nan 8.270 nan 0.000 0.442 47 W N 0.199 121.394 121.300 -0.176 0.000 2.518 47 W HA 0.008 4.668 4.660 0.000 0.000 0.273 47 W C 2.135 178.597 176.519 -0.096 0.000 1.247 47 W CA -0.706 56.548 57.345 -0.152 0.000 1.288 47 W CB 0.069 29.392 29.460 -0.228 0.000 1.107 47 W HN 0.049 nan 8.180 nan 0.000 0.586 48 E N 1.181 121.409 120.200 0.047 0.000 2.038 48 E HA -0.243 4.107 4.350 0.000 0.000 0.195 48 E C 1.777 178.388 176.600 0.019 0.000 1.000 48 E CA 1.536 57.952 56.400 0.026 0.000 0.803 48 E CB -0.668 29.020 29.700 -0.020 0.000 0.750 48 E HN 0.412 nan 8.360 nan 0.000 0.448 49 E N 0.039 120.229 120.200 -0.018 0.000 2.070 49 E HA -0.165 4.185 4.350 0.000 0.000 0.197 49 E C 2.113 178.726 176.600 0.022 0.000 1.004 49 E CA 1.412 57.802 56.400 -0.017 0.000 0.805 49 E CB 0.096 29.760 29.700 -0.059 0.000 0.744 49 E HN 0.012 nan 8.360 nan 0.000 0.451 50 V N 0.129 120.080 119.914 0.062 0.000 2.343 50 V HA -0.335 3.785 4.120 0.000 0.000 0.247 50 V C 2.401 178.534 176.094 0.065 0.000 1.051 50 V CA 1.634 63.992 62.300 0.096 0.000 1.036 50 V CB -0.349 31.594 31.823 0.201 0.000 0.654 50 V HN 0.543 nan 8.190 nan 0.000 0.451 51 c N -0.864 117.776 118.600 0.066 0.000 2.462 51 c HA -0.100 4.470 4.570 0.000 0.000 0.278 51 c C 2.873 176.978 174.090 0.025 0.000 1.253 51 c CA 1.070 57.423 56.329 0.039 0.000 1.713 51 c CB -1.018 41.520 42.510 0.047 0.000 2.049 51 c HN 0.529 nan 8.230 nan 0.000 0.477 52 R N 1.016 121.531 120.500 0.025 0.000 2.133 52 R HA -0.236 4.104 4.340 0.000 0.000 0.245 52 R C 2.263 178.573 176.300 0.017 0.000 1.137 52 R CA 2.168 58.277 56.100 0.016 0.000 0.947 52 R CB -0.503 29.802 30.300 0.010 0.000 0.865 52 R HN 0.629 nan 8.270 nan 0.000 0.437 53 E N -0.403 119.810 120.200 0.022 0.000 2.204 53 E HA -0.200 4.150 4.350 0.000 0.000 0.195 53 E C 1.452 178.068 176.600 0.026 0.000 0.990 53 E CA 0.917 57.333 56.400 0.027 0.000 0.821 53 E CB 0.212 29.935 29.700 0.037 0.000 0.750 53 E HN 0.360 nan 8.360 nan 0.000 0.477 54 Q N -0.033 119.778 119.800 0.018 0.000 2.435 54 Q HA -0.046 4.294 4.340 0.000 0.000 0.207 54 Q C 0.401 176.402 176.000 0.003 0.000 0.956 54 Q CA 0.473 56.279 55.803 0.004 0.000 0.917 54 Q CB 0.073 28.804 28.738 -0.012 0.000 0.997 54 Q HN 0.343 nan 8.270 nan 0.000 0.497 55 Q N -1.454 118.350 119.800 0.008 0.000 2.502 55 Q HA -0.195 4.145 4.340 0.000 0.000 0.273 55 Q C -0.719 175.283 176.000 0.004 0.000 1.127 55 Q CA 0.354 56.161 55.803 0.006 0.000 0.952 55 Q CB -2.039 26.703 28.738 0.006 0.000 1.333 55 Q HN 0.390 nan 8.270 nan 0.000 0.494 56 c N -1.966 116.636 118.600 0.003 0.000 2.399 56 c HA 0.746 5.316 4.570 0.000 0.000 0.394 56 c C 1.944 176.041 174.090 0.010 0.000 1.357 56 c CA -0.340 55.992 56.329 0.004 0.000 2.061 56 c CB 0.508 43.018 42.510 -0.000 0.000 2.072 56 c HN 0.683 nan 8.230 nan 0.000 0.547 57 G N 0.693 109.502 108.800 0.014 0.000 3.224 57 G HA2 0.405 4.365 3.960 0.000 0.000 0.161 57 G HA3 0.405 4.365 3.960 0.000 0.000 0.161 57 G C 0.204 175.119 174.900 0.024 0.000 1.872 57 G CA 0.594 45.704 45.100 0.017 0.000 1.012 57 G HN 0.954 nan 8.290 nan 0.000 0.504 58 S N -1.020 114.698 115.700 0.030 0.000 2.713 58 S HA 0.528 4.998 4.470 0.000 0.000 0.283 58 S C 0.142 174.776 174.600 0.057 0.000 1.161 58 S CA -0.175 58.050 58.200 0.042 0.000 0.999 58 S CB 1.412 64.636 63.200 0.041 0.000 1.039 58 S HN 1.296 nan 8.310 nan 0.000 0.548 59 V N 0.641 120.604 119.914 0.082 0.000 2.655 59 V HA 0.284 4.404 4.120 0.000 0.000 0.300 59 V C 0.794 176.957 176.094 0.115 0.000 1.044 59 V CA 0.292 62.659 62.300 0.112 0.000 1.095 59 V CB -0.144 31.783 31.823 0.174 0.000 0.952 59 V HN 1.098 nan 8.190 nan 0.000 0.485 60 N N 2.407 121.171 118.700 0.107 0.000 2.197 60 N HA 0.194 4.934 4.740 0.000 0.000 0.201 60 N C 0.093 175.671 175.510 0.113 0.000 1.148 60 N CA 0.194 53.304 53.050 0.100 0.000 0.883 60 N CB 0.707 39.232 38.487 0.065 0.000 1.012 60 N HN 0.916 nan 8.380 nan 0.000 0.507 61 S N -0.357 115.434 115.700 0.153 0.000 2.597 61 S HA 0.452 4.922 4.470 0.000 0.000 0.274 61 S C -1.722 173.005 174.600 0.212 0.000 1.132 61 S CA -1.014 57.258 58.200 0.121 0.000 0.835 61 S CB 0.869 64.086 63.200 0.028 0.000 1.092 61 S HN 0.328 nan 8.310 nan 0.000 0.457 62 Y N -1.096 119.190 120.300 -0.024 0.000 2.544 62 Y HA 0.884 5.434 4.550 0.000 0.000 0.342 62 Y C -0.666 175.205 175.900 -0.048 0.000 1.062 62 Y CA -1.211 56.815 58.100 -0.123 0.000 1.023 62 Y CB 1.205 39.440 38.460 -0.375 0.000 1.308 62 Y HN 1.121 nan 8.280 nan 0.000 0.457 63 R N 0.677 121.204 120.500 0.045 0.000 2.725 63 R HA 0.842 5.182 4.340 0.000 0.000 0.277 63 R C -2.041 174.292 176.300 0.056 0.000 0.987 63 R CA -1.132 54.969 56.100 0.001 0.000 0.901 63 R CB 2.037 32.308 30.300 -0.049 0.000 1.207 63 R HN 0.533 nan 8.270 nan 0.000 0.463 64 V N 3.941 123.892 119.914 0.062 0.000 2.508 64 V HA 0.213 4.333 4.120 0.000 0.000 0.281 64 V C 0.269 176.398 176.094 0.058 0.000 1.041 64 V CA -0.187 62.162 62.300 0.083 0.000 1.016 64 V CB 0.669 32.552 31.823 0.099 0.000 0.984 64 V HN 0.515 nan 8.190 nan 0.000 0.478 65 L N 4.492 125.756 121.223 0.068 0.000 2.331 65 L HA 0.602 4.942 4.340 0.000 0.000 0.275 65 L C 0.457 177.367 176.870 0.065 0.000 1.022 65 L CA -0.656 54.218 54.840 0.057 0.000 0.812 65 L CB 1.389 43.491 42.059 0.071 0.000 1.257 65 L HN 0.619 nan 8.230 nan 0.000 0.435 66 D N -0.100 120.331 120.400 0.051 0.000 3.077 66 D HA -0.159 4.481 4.640 0.000 0.000 0.212 66 D C 0.372 176.720 176.300 0.080 0.000 1.125 66 D CA 1.159 55.192 54.000 0.055 0.000 0.970 66 D CB -1.270 39.563 40.800 0.054 0.000 1.110 66 D HN 0.727 nan 8.370 nan 0.000 0.419 67 A N -0.068 122.804 122.820 0.086 0.000 2.598 67 A HA 0.383 4.703 4.320 0.000 0.000 0.239 67 A C 1.888 179.552 177.584 0.133 0.000 1.032 67 A CA 1.780 53.883 52.037 0.109 0.000 0.760 67 A CB -0.084 18.964 19.000 0.079 0.000 0.946 67 A HN 1.366 nan 8.150 nan 0.000 0.512 68 G N 1.459 110.397 108.800 0.230 0.000 2.176 68 G HA2 -0.205 3.755 3.960 0.000 0.000 0.253 68 G HA3 -0.205 3.755 3.960 0.000 0.000 0.253 68 G C 0.008 175.045 174.900 0.229 0.000 0.979 68 G CA 0.506 45.773 45.100 0.279 0.000 0.641 68 G HN 1.138 nan 8.290 nan 0.000 0.530 69 D N 0.862 121.309 120.400 0.079 0.000 2.396 69 D HA 0.476 5.116 4.640 0.000 0.000 0.225 69 D C -0.487 175.525 176.300 -0.479 0.000 1.121 69 D CA -2.170 51.754 54.000 -0.127 0.000 0.853 69 D CB 1.479 42.247 40.800 -0.054 0.000 1.043 69 D HN 0.139 nan 8.370 nan 0.000 0.500 70 P HA -0.074 nan 4.420 nan 0.000 0.226 70 P C 0.967 177.991 177.300 -0.460 0.000 1.153 70 P CA 0.886 63.351 63.100 -1.059 0.000 0.777 70 P CB -0.031 31.281 31.700 -0.646 0.000 0.794 71 T N -4.734 109.664 114.554 -0.261 0.000 3.144 71 T HA 0.120 4.470 4.350 0.000 0.000 0.249 71 T C 0.796 175.443 174.700 -0.087 0.000 1.089 71 T CA -0.279 61.739 62.100 -0.136 0.000 0.989 71 T CB -0.670 68.147 68.868 -0.084 0.000 0.992 71 T HN -0.026 nan 8.240 nan 0.000 0.540 72 S N 2.059 117.698 115.700 -0.101 0.000 2.499 72 S HA 0.483 4.953 4.470 0.000 0.000 0.275 72 S C -0.025 174.577 174.600 0.005 0.000 1.257 72 S CA -0.975 57.208 58.200 -0.029 0.000 1.050 72 S CB 0.234 63.427 63.200 -0.012 0.000 0.937 72 S HN 0.799 nan 8.310 nan 0.000 0.490 73 R N 2.892 123.413 120.500 0.035 0.000 2.725 73 R HA 0.813 5.153 4.340 0.000 0.000 0.277 73 R C -0.181 176.171 176.300 0.087 0.000 0.987 73 R CA -0.814 55.321 56.100 0.057 0.000 0.901 73 R CB 1.273 31.597 30.300 0.040 0.000 1.207 73 R HN 0.734 nan 8.270 nan 0.000 0.463 74 G N 1.764 110.632 108.800 0.114 0.000 2.561 74 G HA2 0.429 4.389 3.960 0.000 0.000 0.310 74 G HA3 0.429 4.389 3.960 0.000 0.000 0.310 74 G C -1.828 173.175 174.900 0.172 0.000 1.292 74 G CA -0.995 44.189 45.100 0.140 0.000 0.811 74 G HN 0.403 nan 8.290 nan 0.000 0.482 75 L N -0.069 121.268 121.223 0.190 0.000 2.354 75 L HA 0.776 5.116 4.340 0.000 0.000 0.269 75 L C -1.267 175.756 176.870 0.254 0.000 1.005 75 L CA -0.853 54.117 54.840 0.215 0.000 0.819 75 L CB 2.348 44.499 42.059 0.152 0.000 1.311 75 L HN 0.560 nan 8.230 nan 0.000 0.423 76 F N 2.129 122.129 119.950 0.083 0.000 2.578 76 F HA 0.585 5.112 4.527 0.000 0.000 0.311 76 F C -0.981 174.745 175.800 -0.123 0.000 1.094 76 F CA -0.754 57.261 58.000 0.025 0.000 0.923 76 F CB 1.674 40.733 39.000 0.098 0.000 1.230 76 F HN 0.456 nan 8.300 nan 0.000 0.450 77 c N 9.108 127.132 118.600 -0.961 0.000 2.344 77 c HA 0.509 5.079 4.570 0.000 0.000 0.326 77 c C -1.545 171.863 174.090 -1.137 0.000 1.201 77 c CA -1.677 54.139 56.329 -0.855 0.000 1.410 77 c CB 0.886 43.125 42.510 -0.452 0.000 2.070 77 c HN 0.772 nan 8.230 nan 0.000 0.445 78 P HA -0.026 nan 4.420 nan 0.000 0.233 78 P C 0.250 177.325 177.300 -0.375 0.000 1.167 78 P CA 0.929 63.571 63.100 -0.763 0.000 0.770 78 P CB -0.076 31.235 31.700 -0.648 0.000 0.837 79 H N 0.229 119.035 119.070 -0.441 0.000 2.511 79 H HA 0.063 4.619 4.556 0.000 0.000 0.346 79 H C 1.377 176.531 175.328 -0.291 0.000 1.128 79 H CA -0.356 55.513 56.048 -0.297 0.000 1.342 79 H CB 1.765 31.375 29.762 -0.252 0.000 1.470 79 H HN -0.115 nan 8.280 nan 0.000 0.546 80 Q N 3.170 122.777 119.800 -0.323 0.000 2.029 80 Q HA -0.164 4.176 4.340 0.000 0.000 0.209 80 Q C -0.435 175.408 176.000 -0.262 0.000 0.999 80 Q CA 1.813 57.447 55.803 -0.283 0.000 0.857 80 Q CB 0.077 28.657 28.738 -0.263 0.000 0.926 80 Q HN 0.475 nan 8.270 nan 0.000 0.415 81 K N -0.480 119.802 120.400 -0.196 0.000 2.221 81 K HA 0.266 4.586 4.320 0.000 0.000 0.258 81 K C 0.657 177.158 176.600 -0.165 0.000 0.944 81 K CA -0.375 55.793 56.287 -0.198 0.000 0.823 81 K CB 1.391 33.793 32.500 -0.163 0.000 1.113 81 K HN -0.017 nan 8.250 nan 0.000 0.431 82 L N 1.511 122.632 121.223 -0.170 0.000 2.081 82 L HA -0.284 4.056 4.340 0.000 0.000 0.212 82 L C 2.109 178.917 176.870 -0.104 0.000 1.080 82 L CA 1.908 56.669 54.840 -0.131 0.000 0.754 82 L CB -0.578 41.426 42.059 -0.092 0.000 0.893 82 L HN 0.840 nan 8.230 nan 0.000 0.433 83 S N -0.427 115.217 115.700 -0.093 0.000 2.440 83 S HA -0.266 4.205 4.470 0.000 0.000 0.238 83 S C 1.477 176.017 174.600 -0.099 0.000 1.010 83 S CA 1.199 59.354 58.200 -0.075 0.000 0.972 83 S CB -0.646 62.516 63.200 -0.064 0.000 0.774 83 S HN 0.755 nan 8.310 nan 0.000 0.501 84 Q N -0.700 119.021 119.800 -0.131 0.000 2.201 84 Q HA 0.424 4.764 4.340 0.000 0.000 0.236 84 Q C -0.466 175.353 176.000 -0.301 0.000 0.857 84 Q CA -0.490 55.198 55.803 -0.193 0.000 1.025 84 Q CB -0.224 28.440 28.738 -0.123 0.000 1.124 84 Q HN 0.403 nan 8.270 nan 0.000 0.473 85 c N 1.020 119.478 118.600 -0.237 0.000 2.281 85 c HA 0.374 4.944 4.570 0.000 0.000 0.323 85 c C 0.823 174.840 174.090 -0.121 0.000 1.270 85 c CA -0.331 55.866 56.329 -0.220 0.000 1.559 85 c CB 0.030 42.441 42.510 -0.165 0.000 2.239 85 c HN 0.706 nan 8.230 nan 0.000 0.488 86 H N 1.223 120.247 119.070 -0.078 0.000 2.525 86 H HA 0.120 4.676 4.556 0.000 0.000 0.275 86 H C 0.175 175.498 175.328 -0.007 0.000 0.984 86 H CA 0.522 56.547 56.048 -0.040 0.000 1.264 86 H CB 0.547 30.290 29.762 -0.032 0.000 1.432 86 H HN 0.627 nan 8.280 nan 0.000 0.549 87 E N 0.621 120.897 120.200 0.126 0.000 2.343 87 E HA 0.269 4.620 4.350 0.000 0.000 0.286 87 E C -1.841 174.838 176.600 0.131 0.000 0.915 87 E CA -0.360 56.133 56.400 0.154 0.000 0.784 87 E CB 0.971 30.809 29.700 0.230 0.000 1.251 87 E HN 0.098 nan 8.360 nan 0.000 0.407 88 L N 3.378 124.682 121.223 0.135 0.000 2.343 88 L HA 0.630 4.970 4.340 0.000 0.000 0.275 88 L C -0.336 176.751 176.870 0.362 0.000 1.056 88 L CA -0.878 54.035 54.840 0.122 0.000 0.804 88 L CB 0.774 42.879 42.059 0.075 0.000 1.203 88 L HN 0.444 nan 8.230 nan 0.000 0.440 89 W N 0.942 122.330 121.300 0.148 0.000 2.516 89 W HA 0.429 5.089 4.660 0.000 0.000 0.343 89 W C -0.000 176.625 176.519 0.177 0.000 1.094 89 W CA -1.031 56.422 57.345 0.180 0.000 1.250 89 W CB 0.465 30.090 29.460 0.275 0.000 1.308 89 W HN 0.394 nan 8.180 nan 0.000 0.588 90 E N 1.341 121.746 120.200 0.341 0.000 2.259 90 E HA 0.295 4.645 4.350 0.000 0.000 0.281 90 E C -0.200 176.516 176.600 0.194 0.000 1.027 90 E CA -0.673 55.859 56.400 0.220 0.000 0.838 90 E CB 1.358 31.136 29.700 0.130 0.000 1.066 90 E HN 0.210 nan 8.360 nan 0.000 0.401 91 R N 3.543 124.144 120.500 0.168 0.000 2.358 91 R HA 0.207 4.547 4.340 0.000 0.000 0.309 91 R C -0.362 175.993 176.300 0.092 0.000 1.026 91 R CA -0.346 55.812 56.100 0.098 0.000 0.909 91 R CB 0.333 30.672 30.300 0.065 0.000 1.153 91 R HN 0.402 nan 8.270 nan 0.000 0.515 92 N N 1.460 120.201 118.700 0.069 0.000 2.322 92 N HA 0.021 4.761 4.740 0.000 0.000 0.194 92 N C -0.919 174.612 175.510 0.034 0.000 1.126 92 N CA 0.396 53.478 53.050 0.052 0.000 0.845 92 N CB 0.784 39.296 38.487 0.041 0.000 0.976 92 N HN 0.683 nan 8.380 nan 0.000 0.475 93 S N -1.811 113.920 115.700 0.052 0.000 2.552 93 S HA 0.327 4.797 4.470 0.000 0.000 0.272 93 S C -0.660 174.013 174.600 0.121 0.000 1.150 93 S CA -0.736 57.468 58.200 0.007 0.000 0.849 93 S CB 0.926 64.123 63.200 -0.006 0.000 1.113 93 S HN 0.139 nan 8.310 nan 0.000 0.458 94 Y N -1.941 118.374 120.300 0.024 0.000 3.825 94 Y HA -0.240 4.310 4.550 0.000 0.000 0.221 94 Y C 0.938 176.860 175.900 0.036 0.000 1.195 94 Y CA 0.381 58.496 58.100 0.025 0.000 1.699 94 Y CB -2.219 36.250 38.460 0.015 0.000 1.531 94 Y HN 1.033 nan 8.280 nan 0.000 0.640 95 c N 2.616 121.302 118.600 0.142 0.000 2.657 95 c HA 0.267 4.837 4.570 0.000 0.000 0.404 95 c C 0.898 175.073 174.090 0.142 0.000 1.369 95 c CA -0.644 55.769 56.329 0.140 0.000 1.665 95 c CB -0.562 42.021 42.510 0.122 0.000 2.453 95 c HN 0.325 nan 8.230 nan 0.000 0.599 96 K N 5.827 126.321 120.400 0.158 0.000 2.316 96 K HA 0.256 4.576 4.320 0.000 0.000 0.289 96 K C 0.203 176.891 176.600 0.146 0.000 1.070 96 K CA 0.078 56.452 56.287 0.145 0.000 0.928 96 K CB 0.887 33.477 32.500 0.151 0.000 1.039 96 K HN 0.702 nan 8.250 nan 0.000 0.480 97 K N 1.102 121.572 120.400 0.117 0.000 2.209 97 K HA 0.505 4.825 4.320 0.000 0.000 0.238 97 K C -0.360 176.288 176.600 0.080 0.000 1.028 97 K CA -0.870 55.479 56.287 0.104 0.000 0.935 97 K CB 1.215 33.767 32.500 0.087 0.000 1.162 97 K HN 0.170 nan 8.250 nan 0.000 0.485 98 V N 0.980 120.907 119.914 0.021 0.000 2.789 98 V HA 0.369 4.489 4.120 0.000 0.000 0.311 98 V C -1.220 174.831 176.094 -0.070 0.000 1.073 98 V CA -0.977 61.278 62.300 -0.075 0.000 0.921 98 V CB 1.472 33.076 31.823 -0.365 0.000 1.009 98 V HN 0.597 nan 8.190 nan 0.000 0.426 99 F N 3.556 123.402 119.950 -0.174 0.000 2.411 99 F HA 0.755 5.282 4.527 0.000 0.000 0.352 99 F C -0.356 175.324 175.800 -0.200 0.000 1.123 99 F CA -0.424 57.485 58.000 -0.152 0.000 1.044 99 F CB 1.501 40.444 39.000 -0.093 0.000 1.135 99 F HN 0.300 nan 8.300 nan 0.000 0.461 100 V N 4.497 124.124 119.914 -0.479 0.000 2.459 100 V HA 0.434 4.554 4.120 0.000 0.000 0.295 100 V C -0.207 175.724 176.094 -0.273 0.000 1.029 100 V CA -0.650 61.465 62.300 -0.309 0.000 0.874 100 V CB 1.832 33.444 31.823 -0.351 0.000 0.985 100 V HN 0.779 nan 8.190 nan 0.000 0.438 101 T N 4.076 118.622 114.554 -0.014 0.000 2.786 101 T HA 0.493 4.843 4.350 0.000 0.000 0.283 101 T C -0.407 174.312 174.700 0.032 0.000 0.992 101 T CA -0.380 61.733 62.100 0.022 0.000 0.954 101 T CB 0.430 69.394 68.868 0.160 0.000 0.934 101 T HN 0.718 nan 8.240 nan 0.000 0.440 102 c N 5.259 123.863 118.600 0.006 0.000 2.358 102 c HA 0.671 5.241 4.570 0.000 0.000 0.354 102 c C 0.560 174.665 174.090 0.025 0.000 1.183 102 c CA -1.042 55.302 56.329 0.024 0.000 2.150 102 c CB 1.203 43.719 42.510 0.011 0.000 2.361 102 c HN 0.968 nan 8.230 nan 0.000 0.535 103 Q N 1.010 120.827 119.800 0.030 0.000 2.306 103 Q HA 0.338 4.679 4.340 0.000 0.000 0.241 103 Q C -0.524 175.485 176.000 0.015 0.000 0.948 103 Q CA -0.491 55.326 55.803 0.023 0.000 0.886 103 Q CB 0.499 29.252 28.738 0.024 0.000 1.227 103 Q HN 0.595 nan 8.270 nan 0.000 0.457 104 D N 0.000 120.407 120.400 0.011 0.000 6.856 104 D HA 0.000 4.640 4.640 0.000 0.000 0.175 104 D CA 0.000 54.004 54.000 0.007 0.000 0.868 104 D CB 0.000 40.804 40.800 0.007 0.000 0.688 104 D HN 0.000 nan 8.370 nan 0.000 0.683