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 1cno_1_C DATA FIRST_RESID 1 DATA SEQUENCE AGDIEAGKAK AAVCAACHGQ NGISQVPIYP NLAGQKEQYL VAALKAYKAG DATA SEQUENCE QRQGGQAPVM QGQATALSDA DIANLAAYYA SNPAAA 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.596 177.584 0.020 0.000 1.274 1 A CA 0.000 52.047 52.037 0.016 0.000 0.836 1 A CB 0.000 19.011 19.000 0.018 0.000 0.831 2 G N 1.147 109.958 108.800 0.019 0.000 2.797 2 G HA2 0.158 4.118 3.960 0.000 0.000 0.686 2 G HA3 0.158 4.118 3.960 0.000 0.000 0.686 2 G C -0.597 174.316 174.900 0.021 0.000 1.452 2 G CA 0.069 45.182 45.100 0.022 0.000 0.986 2 G HN 1.186 nan 8.290 nan 0.000 0.595 3 D N 1.238 121.648 120.400 0.017 0.000 2.329 3 D HA 0.379 5.019 4.640 0.000 0.000 0.232 3 D C 1.879 178.190 176.300 0.018 0.000 1.088 3 D CA -0.659 53.348 54.000 0.011 0.000 0.835 3 D CB 0.828 41.627 40.800 -0.002 0.000 1.078 3 D HN 0.325 nan 8.370 nan 0.000 0.495 4 I N 2.756 123.347 120.570 0.035 0.000 2.163 4 I HA -0.246 3.924 4.170 0.000 0.000 0.243 4 I C 2.289 178.421 176.117 0.024 0.000 1.085 4 I CA 0.997 62.340 61.300 0.072 0.000 1.347 4 I CB -0.022 38.026 38.000 0.080 0.000 1.044 4 I HN 0.568 nan 8.210 nan 0.000 0.408 5 E N 1.128 121.320 120.200 -0.014 0.000 2.051 5 E HA -0.239 4.112 4.350 0.000 0.000 0.192 5 E C 2.286 178.818 176.600 -0.113 0.000 0.991 5 E CA 1.346 57.708 56.400 -0.063 0.000 0.799 5 E CB -0.024 29.653 29.700 -0.038 0.000 0.748 5 E HN 0.482 nan 8.360 nan 0.000 0.449 6 A N 0.721 123.494 122.820 -0.078 0.000 1.933 6 A HA -0.080 4.240 4.320 0.000 0.000 0.218 6 A C 2.385 179.893 177.584 -0.126 0.000 1.175 6 A CA 1.645 53.631 52.037 -0.084 0.000 0.628 6 A CB -1.078 17.894 19.000 -0.046 0.000 0.814 6 A HN 0.450 nan 8.150 nan 0.000 0.444 7 G N -0.330 108.398 108.800 -0.119 0.000 2.418 7 G HA2 -0.272 3.688 3.960 0.000 0.000 0.217 7 G HA3 -0.272 3.688 3.960 0.000 0.000 0.217 7 G C 1.665 176.279 174.900 -0.477 0.000 1.158 7 G CA 1.179 46.193 45.100 -0.144 0.000 0.771 7 G HN 0.543 nan 8.290 nan 0.000 0.545 8 K N 0.634 120.560 120.400 -0.790 0.000 2.026 8 K HA -0.011 4.309 4.320 0.000 0.000 0.208 8 K C 2.819 179.042 176.600 -0.628 0.000 1.048 8 K CA 1.286 56.777 56.287 -1.327 0.000 0.929 8 K CB -0.329 31.614 32.500 -0.928 0.000 0.713 8 K HN 0.209 nan 8.250 nan 0.000 0.439 9 A N 1.359 123.967 122.820 -0.353 0.000 1.902 9 A HA -0.189 4.131 4.320 0.000 0.000 0.217 9 A C 2.027 179.513 177.584 -0.165 0.000 1.181 9 A CA 1.900 53.815 52.037 -0.204 0.000 0.623 9 A CB -0.411 18.508 19.000 -0.134 0.000 0.818 9 A HN 0.284 nan 8.150 nan 0.000 0.443 10 K N 0.176 120.478 120.400 -0.162 0.000 2.148 10 K HA 0.090 4.410 4.320 0.000 0.000 0.204 10 K C 1.743 178.303 176.600 -0.068 0.000 1.050 10 K CA 1.286 57.519 56.287 -0.091 0.000 0.942 10 K CB -0.465 31.999 32.500 -0.061 0.000 0.724 10 K HN 0.331 nan 8.250 nan 0.000 0.446 11 A N 0.246 122.979 122.820 -0.145 0.000 2.216 11 A HA 0.065 4.385 4.320 0.000 0.000 0.214 11 A C 2.148 179.750 177.584 0.031 0.000 1.160 11 A CA 1.314 53.332 52.037 -0.031 0.000 0.725 11 A CB -0.767 18.125 19.000 -0.181 0.000 0.784 11 A HN 0.384 nan 8.150 nan 0.000 0.472 12 A N -0.475 122.326 122.820 -0.031 0.000 1.903 12 A HA -0.183 4.137 4.320 0.000 0.000 0.219 12 A C 2.229 179.840 177.584 0.045 0.000 1.191 12 A CA 2.020 54.058 52.037 0.001 0.000 0.638 12 A CB -1.066 17.920 19.000 -0.022 0.000 0.823 12 A HN 0.823 nan 8.150 nan 0.000 0.451 13 V N -0.828 119.113 119.914 0.045 0.000 2.970 13 V HA -0.186 3.934 4.120 0.000 0.000 0.260 13 V C 2.152 178.299 176.094 0.088 0.000 1.100 13 V CA 1.947 64.279 62.300 0.052 0.000 1.122 13 V CB -0.775 31.068 31.823 0.034 0.000 0.721 13 V HN 0.729 nan 8.190 nan 0.000 0.483 14 C N -0.116 119.272 119.300 0.147 0.000 2.485 14 C HA 0.188 4.648 4.460 0.000 0.000 0.278 14 C C 2.973 178.115 174.990 0.252 0.000 1.356 14 C CA 0.373 59.532 59.018 0.234 0.000 1.747 14 C CB -1.214 26.743 27.740 0.362 0.000 2.001 14 C HN 0.659 nan 8.230 nan 0.000 0.501 15 A N 1.292 124.248 122.820 0.228 0.000 1.986 15 A HA -0.047 4.273 4.320 0.000 0.000 0.220 15 A C 2.355 180.019 177.584 0.133 0.000 1.171 15 A CA 2.103 54.262 52.037 0.203 0.000 0.640 15 A CB -0.791 18.305 19.000 0.160 0.000 0.811 15 A HN 0.597 nan 8.150 nan 0.000 0.451 16 A N -1.543 121.333 122.820 0.093 0.000 1.940 16 A HA -0.178 4.142 4.320 0.000 0.000 0.219 16 A C 2.164 179.779 177.584 0.052 0.000 1.176 16 A CA 1.902 53.975 52.037 0.060 0.000 0.631 16 A CB -0.878 18.148 19.000 0.044 0.000 0.814 16 A HN 0.640 nan 8.150 nan 0.000 0.446 17 C N -2.909 116.404 119.300 0.022 0.000 2.820 17 C HA 0.253 4.714 4.460 0.000 0.000 0.323 17 C C 1.966 176.886 174.990 -0.117 0.000 1.279 17 C CA 0.098 59.105 59.018 -0.017 0.000 1.790 17 C CB -0.824 26.800 27.740 -0.192 0.000 2.328 17 C HN 0.668 nan 8.230 nan 0.000 0.579 18 H N 0.623 119.742 119.070 0.082 0.000 2.586 18 H HA 0.306 4.862 4.556 0.000 0.000 0.273 18 H C 1.267 176.642 175.328 0.078 0.000 0.997 18 H CA 1.210 57.283 56.048 0.042 0.000 1.177 18 H CB 0.263 29.979 29.762 -0.077 0.000 1.471 18 H HN 0.522 nan 8.280 nan 0.000 0.538 19 G N 1.523 110.432 108.800 0.182 0.000 2.721 19 G HA2 -0.251 3.709 3.960 0.000 0.000 0.686 19 G HA3 -0.251 3.709 3.960 0.000 0.000 0.686 19 G C 0.374 175.391 174.900 0.195 0.000 1.236 19 G CA 0.044 45.236 45.100 0.154 0.000 0.786 19 G HN 0.272 nan 8.290 nan 0.000 0.616 20 Q N 0.819 120.708 119.800 0.149 0.000 2.226 20 Q HA -0.072 4.268 4.340 0.000 0.000 0.204 20 Q C 2.141 178.247 176.000 0.176 0.000 0.975 20 Q CA 2.595 58.491 55.803 0.155 0.000 0.866 20 Q CB -0.060 28.739 28.738 0.102 0.000 0.915 20 Q HN 0.838 nan 8.270 nan 0.000 0.440 21 N N -1.783 117.008 118.700 0.151 0.000 2.203 21 N HA 0.164 4.904 4.740 0.000 0.000 0.207 21 N C 0.695 176.292 175.510 0.145 0.000 1.130 21 N CA 0.649 53.773 53.050 0.123 0.000 0.861 21 N CB 0.446 38.980 38.487 0.079 0.000 1.005 21 N HN 0.232 nan 8.380 nan 0.000 0.507 22 G N 0.194 109.132 108.800 0.230 0.000 2.176 22 G HA2 -0.200 3.760 3.960 0.000 0.000 0.253 22 G HA3 -0.200 3.760 3.960 0.000 0.000 0.253 22 G C -0.514 174.449 174.900 0.105 0.000 0.979 22 G CA 0.176 45.401 45.100 0.207 0.000 0.641 22 G HN 0.291 nan 8.290 nan 0.000 0.530 23 I N 2.533 123.168 120.570 0.107 0.000 2.330 23 I HA 0.402 4.572 4.170 0.000 0.000 0.289 23 I C 1.227 177.400 176.117 0.093 0.000 1.001 23 I CA -0.724 60.625 61.300 0.082 0.000 1.193 23 I CB 0.775 38.811 38.000 0.060 0.000 1.345 23 I HN 0.373 nan 8.210 nan 0.000 0.461 24 S N 5.120 120.881 115.700 0.103 0.000 2.596 24 S HA 0.144 4.614 4.470 0.000 0.000 0.260 24 S C 0.641 175.271 174.600 0.050 0.000 1.336 24 S CA -0.042 58.216 58.200 0.098 0.000 0.993 24 S CB 1.843 65.124 63.200 0.134 0.000 0.923 24 S HN 0.664 nan 8.310 nan 0.000 0.567 25 Q N 0.076 119.887 119.800 0.019 0.000 2.471 25 Q HA 0.288 4.628 4.340 0.000 0.000 0.241 25 Q C -0.244 175.716 176.000 -0.067 0.000 0.886 25 Q CA 0.140 55.933 55.803 -0.017 0.000 0.953 25 Q CB 0.275 29.001 28.738 -0.020 0.000 1.108 25 Q HN 0.674 nan 8.270 nan 0.000 0.575 26 V N 3.645 123.475 119.914 -0.140 0.000 2.521 26 V HA 0.048 4.168 4.120 0.000 0.000 0.286 26 V C -1.702 174.293 176.094 -0.164 0.000 1.034 26 V CA -0.701 61.430 62.300 -0.280 0.000 1.045 26 V CB 0.898 32.261 31.823 -0.767 0.000 0.974 26 V HN 0.319 nan 8.190 nan 0.000 0.480 27 P HA -0.146 nan 4.420 nan 0.000 0.217 27 P C 1.339 178.637 177.300 -0.005 0.000 1.148 27 P CA 1.299 64.371 63.100 -0.047 0.000 0.828 27 P CB 0.248 31.919 31.700 -0.048 0.000 0.783 28 I N -3.425 117.135 120.570 -0.016 0.000 3.883 28 I HA 0.043 4.213 4.170 0.000 0.000 0.326 28 I C -0.048 176.249 176.117 0.300 0.000 1.283 28 I CA -0.163 61.197 61.300 0.100 0.000 1.161 28 I CB 0.201 38.252 38.000 0.084 0.000 1.012 28 I HN -0.198 nan 8.210 nan 0.000 0.421 29 Y N 2.530 122.819 120.300 -0.019 0.000 2.334 29 Y HA 0.442 4.992 4.550 0.000 0.000 0.328 29 Y C -2.095 173.819 175.900 0.023 0.000 1.130 29 Y CA -3.972 54.108 58.100 -0.033 0.000 1.163 29 Y CB 0.011 38.400 38.460 -0.120 0.000 1.207 29 Y HN -0.012 nan 8.280 nan 0.000 0.471 30 P HA 0.142 nan 4.420 nan 0.000 0.281 30 P C -0.673 176.737 177.300 0.184 0.000 1.249 30 P CA -0.480 62.723 63.100 0.171 0.000 0.810 30 P CB 1.182 32.971 31.700 0.148 0.000 1.008 31 N N 1.539 120.302 118.700 0.104 0.000 2.530 31 N HA 0.177 4.917 4.740 0.000 0.000 0.273 31 N C 0.942 176.444 175.510 -0.012 0.000 1.173 31 N CA -0.184 52.904 53.050 0.062 0.000 0.967 31 N CB 0.763 39.278 38.487 0.047 0.000 1.109 31 N HN 0.418 nan 8.380 nan 0.000 0.453 32 L N 0.213 121.371 121.223 -0.108 0.000 2.717 32 L HA 0.343 4.683 4.340 0.000 0.000 0.239 32 L C 0.765 177.592 176.870 -0.071 0.000 1.086 32 L CA -0.092 54.614 54.840 -0.223 0.000 0.897 32 L CB 0.003 41.622 42.059 -0.733 0.000 1.214 32 L HN 0.434 nan 8.230 nan 0.000 0.508 33 A N 0.848 123.672 122.820 0.005 0.000 2.548 33 A HA 0.355 4.675 4.320 0.000 0.000 0.247 33 A C 1.478 179.072 177.584 0.017 0.000 1.067 33 A CA 0.888 52.950 52.037 0.041 0.000 0.757 33 A CB -0.502 18.521 19.000 0.038 0.000 0.996 33 A HN 0.638 nan 8.150 nan 0.000 0.504 34 G N 0.971 109.777 108.800 0.010 0.000 2.168 34 G HA2 -0.266 3.694 3.960 0.000 0.000 0.263 34 G HA3 -0.266 3.694 3.960 0.000 0.000 0.263 34 G C 0.375 175.288 174.900 0.022 0.000 0.977 34 G CA 0.805 45.910 45.100 0.009 0.000 0.659 34 G HN 1.261 nan 8.290 nan 0.000 0.533 35 Q N 0.911 120.733 119.800 0.037 0.000 2.421 35 Q HA 0.461 4.801 4.340 0.000 0.000 0.255 35 Q C 0.687 176.734 176.000 0.079 0.000 1.013 35 Q CA -0.144 55.697 55.803 0.063 0.000 0.895 35 Q CB 0.466 29.261 28.738 0.096 0.000 1.271 35 Q HN 0.222 nan 8.270 nan 0.000 0.460 36 K N 2.915 123.370 120.400 0.092 0.000 2.472 36 K HA -0.125 4.195 4.320 0.000 0.000 0.280 36 K C 0.577 177.247 176.600 0.116 0.000 1.028 36 K CA 0.428 56.770 56.287 0.091 0.000 1.045 36 K CB 0.354 32.906 32.500 0.088 0.000 0.902 36 K HN 0.843 nan 8.250 nan 0.000 0.478 37 E N 3.218 123.464 120.200 0.076 0.000 2.049 37 E HA -0.273 4.077 4.350 0.000 0.000 0.198 37 E C 1.264 177.902 176.600 0.062 0.000 1.007 37 E CA 1.635 58.074 56.400 0.065 0.000 0.809 37 E CB 0.224 29.952 29.700 0.047 0.000 0.749 37 E HN 0.512 nan 8.360 nan 0.000 0.450 38 Q N -0.960 118.881 119.800 0.068 0.000 2.170 38 Q HA -0.209 4.131 4.340 0.000 0.000 0.203 38 Q C 1.934 177.979 176.000 0.075 0.000 0.976 38 Q CA 1.465 57.303 55.803 0.059 0.000 0.858 38 Q CB -0.234 28.539 28.738 0.058 0.000 0.907 38 Q HN 0.439 nan 8.270 nan 0.000 0.433 39 Y N 1.040 121.341 120.300 0.001 0.000 2.220 39 Y HA -0.132 4.418 4.550 0.000 0.000 0.291 39 Y C 1.698 177.598 175.900 -0.001 0.000 1.129 39 Y CA 1.045 59.143 58.100 -0.005 0.000 1.161 39 Y CB -0.140 38.316 38.460 -0.007 0.000 0.997 39 Y HN -0.009 nan 8.280 nan 0.000 0.522 40 L N -1.114 120.028 121.223 -0.135 0.000 2.083 40 L HA -0.224 4.116 4.340 0.000 0.000 0.209 40 L C 2.326 179.103 176.870 -0.155 0.000 1.083 40 L CA 1.114 55.846 54.840 -0.179 0.000 0.752 40 L CB -0.698 41.349 42.059 -0.020 0.000 0.899 40 L HN 0.129 nan 8.230 nan 0.000 0.433 41 V N -0.105 119.756 119.914 -0.088 0.000 2.307 41 V HA -0.261 3.859 4.120 0.000 0.000 0.245 41 V C 2.743 178.777 176.094 -0.099 0.000 1.045 41 V CA 1.770 64.035 62.300 -0.058 0.000 1.024 41 V CB -0.823 30.989 31.823 -0.019 0.000 0.651 41 V HN 0.471 nan 8.190 nan 0.000 0.449 42 A N 0.077 122.815 122.820 -0.137 0.000 1.883 42 A HA -0.162 4.158 4.320 0.000 0.000 0.217 42 A C 2.429 179.871 177.584 -0.236 0.000 1.186 42 A CA 2.305 54.253 52.037 -0.149 0.000 0.624 42 A CB -0.877 18.063 19.000 -0.100 0.000 0.822 42 A HN 0.574 nan 8.150 nan 0.000 0.444 43 A N -0.388 122.182 122.820 -0.416 0.000 1.877 43 A HA -0.059 4.261 4.320 0.000 0.000 0.216 43 A C 2.202 179.689 177.584 -0.162 0.000 1.186 43 A CA 1.548 53.339 52.037 -0.410 0.000 0.620 43 A CB -0.662 18.004 19.000 -0.555 0.000 0.822 43 A HN 0.470 nan 8.150 nan 0.000 0.443 44 L N -0.668 120.524 121.223 -0.053 0.000 2.046 44 L HA -0.219 4.121 4.340 0.000 0.000 0.208 44 L C 2.610 179.504 176.870 0.041 0.000 1.077 44 L CA 1.743 56.626 54.840 0.071 0.000 0.747 44 L CB -0.365 41.708 42.059 0.024 0.000 0.896 44 L HN 0.375 nan 8.230 nan 0.000 0.432 45 K N -0.283 120.099 120.400 -0.030 0.000 2.097 45 K HA -0.113 4.207 4.320 0.000 0.000 0.205 45 K C 2.214 178.783 176.600 -0.053 0.000 1.050 45 K CA 1.206 57.476 56.287 -0.030 0.000 0.938 45 K CB -0.211 32.266 32.500 -0.039 0.000 0.718 45 K HN 0.284 nan 8.250 nan 0.000 0.442 46 A N 0.855 123.598 122.820 -0.128 0.000 1.877 46 A HA -0.174 4.146 4.320 0.000 0.000 0.216 46 A C 1.889 179.365 177.584 -0.180 0.000 1.186 46 A CA 1.298 53.220 52.037 -0.191 0.000 0.620 46 A CB -0.750 18.063 19.000 -0.311 0.000 0.822 46 A HN 0.232 nan 8.150 nan 0.000 0.443 47 Y N 0.035 120.306 120.300 -0.048 0.000 2.181 47 Y HA -0.182 4.368 4.550 -0.000 0.000 0.288 47 Y C 2.400 178.283 175.900 -0.029 0.000 1.146 47 Y CA 1.775 59.852 58.100 -0.038 0.000 1.164 47 Y CB -0.351 38.082 38.460 -0.045 0.000 0.982 47 Y HN 0.353 nan 8.280 nan 0.000 0.515 48 K N 0.248 120.720 120.400 0.121 0.000 2.097 48 K HA -0.110 4.210 4.320 0.000 0.000 0.206 48 K C 1.845 178.466 176.600 0.035 0.000 1.049 48 K CA 1.187 57.513 56.287 0.064 0.000 0.933 48 K CB -0.248 32.276 32.500 0.041 0.000 0.717 48 K HN 0.233 nan 8.250 nan 0.000 0.442 49 A N 0.184 123.012 122.820 0.013 0.000 2.278 49 A HA 0.233 4.553 4.320 0.000 0.000 0.212 49 A C 1.065 178.649 177.584 0.000 0.000 1.213 49 A CA 0.561 52.598 52.037 -0.001 0.000 0.840 49 A CB -0.411 18.579 19.000 -0.017 0.000 0.866 49 A HN 0.520 nan 8.150 nan 0.000 0.489 50 G N -0.486 108.324 108.800 0.016 0.000 2.249 50 G HA2 -0.312 3.648 3.960 0.000 0.000 0.273 50 G HA3 -0.312 3.648 3.960 0.000 0.000 0.273 50 G C 0.450 175.345 174.900 -0.008 0.000 1.036 50 G CA 0.663 45.774 45.100 0.019 0.000 0.824 50 G HN 0.630 nan 8.290 nan 0.000 0.504 51 Q N -1.227 118.547 119.800 -0.044 0.000 2.319 51 Q HA 0.165 4.505 4.340 0.000 0.000 0.202 51 Q C 1.214 177.155 176.000 -0.098 0.000 0.896 51 Q CA 0.195 55.956 55.803 -0.070 0.000 0.942 51 Q CB 0.574 29.261 28.738 -0.085 0.000 1.083 51 Q HN 0.525 nan 8.270 nan 0.000 0.510 52 R N 0.804 121.240 120.500 -0.107 0.000 2.439 52 R HA 0.367 4.707 4.340 0.000 0.000 0.310 52 R C -0.598 175.714 176.300 0.021 0.000 0.955 52 R CA -0.138 55.903 56.100 -0.099 0.000 0.853 52 R CB 1.591 31.709 30.300 -0.304 0.000 1.171 52 R HN 0.090 nan 8.270 nan 0.000 0.449 53 Q N 0.309 120.122 119.800 0.022 0.000 2.572 53 Q HA 0.684 5.024 4.340 0.000 0.000 0.284 53 Q C -0.425 175.602 176.000 0.045 0.000 1.091 53 Q CA -0.994 54.833 55.803 0.039 0.000 0.840 53 Q CB 2.427 31.178 28.738 0.023 0.000 1.433 53 Q HN 0.780 nan 8.270 nan 0.000 0.471 54 G N -0.715 108.111 108.800 0.043 0.000 2.777 54 G HA2 0.191 4.151 3.960 0.000 0.000 0.686 54 G HA3 0.191 4.151 3.960 0.000 0.000 0.686 54 G C 0.363 175.294 174.900 0.052 0.000 1.177 54 G CA -0.264 44.861 45.100 0.042 0.000 0.775 54 G HN 1.156 nan 8.290 nan 0.000 0.613 55 G N 0.891 109.719 108.800 0.046 0.000 2.651 55 G HA2 -0.266 3.694 3.960 0.000 0.000 0.315 55 G HA3 -0.266 3.694 3.960 0.000 0.000 0.315 55 G C 0.959 175.891 174.900 0.053 0.000 1.258 55 G CA 1.319 46.450 45.100 0.052 0.000 1.002 55 G HN 1.633 nan 8.290 nan 0.000 0.551 56 Q N 0.961 120.797 119.800 0.060 0.000 2.204 56 Q HA 0.513 4.853 4.340 0.000 0.000 0.209 56 Q C 2.541 178.543 176.000 0.004 0.000 0.861 56 Q CA 0.568 56.392 55.803 0.035 0.000 0.971 56 Q CB 0.432 29.204 28.738 0.057 0.000 1.095 56 Q HN 0.756 nan 8.270 nan 0.000 0.486 57 A N 2.169 125.028 122.820 0.065 0.000 1.917 57 A HA -0.147 4.173 4.320 0.000 0.000 0.219 57 A C -0.507 177.134 177.584 0.094 0.000 1.182 57 A CA 1.270 53.398 52.037 0.152 0.000 0.633 57 A CB -1.242 17.886 19.000 0.213 0.000 0.819 57 A HN 0.251 nan 8.150 nan 0.000 0.448 58 P HA -0.094 nan 4.420 nan 0.000 0.218 58 P C 1.580 178.872 177.300 -0.014 0.000 1.148 58 P CA 1.198 64.319 63.100 0.035 0.000 0.822 58 P CB -0.134 31.582 31.700 0.027 0.000 0.784 59 V N -0.824 119.062 119.914 -0.048 0.000 2.295 59 V HA -0.256 3.864 4.120 0.000 0.000 0.246 59 V C 2.383 178.380 176.094 -0.163 0.000 1.049 59 V CA 2.106 64.352 62.300 -0.090 0.000 1.024 59 V CB -1.091 30.670 31.823 -0.103 0.000 0.648 59 V HN 0.121 nan 8.190 nan 0.000 0.447 60 M N 0.160 119.598 119.600 -0.271 0.000 2.175 60 M HA -0.159 4.322 4.480 0.000 0.000 0.264 60 M C 2.182 178.281 176.300 -0.335 0.000 1.063 60 M CA 1.793 56.819 55.300 -0.457 0.000 1.119 60 M CB -0.917 31.116 32.600 -0.944 0.000 1.377 60 M HN 0.440 nan 8.290 nan 0.000 0.415 61 Q N -0.739 118.983 119.800 -0.130 0.000 2.096 61 Q HA -0.147 4.193 4.340 0.000 0.000 0.204 61 Q C 1.846 177.843 176.000 -0.005 0.000 0.982 61 Q CA 1.952 57.781 55.803 0.043 0.000 0.850 61 Q CB -0.727 28.074 28.738 0.105 0.000 0.901 61 Q HN 0.647 nan 8.270 nan 0.000 0.422 62 G N -0.011 108.770 108.800 -0.033 0.000 2.470 62 G HA2 -0.224 3.736 3.960 0.000 0.000 0.220 62 G HA3 -0.224 3.736 3.960 0.000 0.000 0.220 62 G C 1.211 176.091 174.900 -0.032 0.000 1.121 62 G CA 0.528 45.613 45.100 -0.026 0.000 0.766 62 G HN 0.337 nan 8.290 nan 0.000 0.553 63 Q N -0.076 119.688 119.800 -0.061 0.000 2.402 63 Q HA 0.294 4.634 4.340 0.000 0.000 0.206 63 Q C 2.467 178.451 176.000 -0.026 0.000 0.919 63 Q CA 0.866 56.640 55.803 -0.049 0.000 0.923 63 Q CB 0.106 28.798 28.738 -0.076 0.000 1.048 63 Q HN 0.460 nan 8.270 nan 0.000 0.515 64 A N 1.049 123.857 122.820 -0.019 0.000 1.997 64 A HA -0.043 4.277 4.320 0.000 0.000 0.212 64 A C 2.223 179.823 177.584 0.028 0.000 1.178 64 A CA 1.337 53.386 52.037 0.019 0.000 0.698 64 A CB -0.547 18.496 19.000 0.072 0.000 0.842 64 A HN 0.413 nan 8.150 nan 0.000 0.458 65 T N -1.713 112.856 114.554 0.024 0.000 2.849 65 T HA -0.035 4.315 4.350 0.000 0.000 0.270 65 T C 1.649 176.357 174.700 0.014 0.000 1.066 65 T CA 1.555 63.667 62.100 0.021 0.000 1.130 65 T CB -0.396 68.483 68.868 0.018 0.000 0.864 65 T HN 0.518 nan 8.240 nan 0.000 0.481 66 A N 0.671 123.498 122.820 0.011 0.000 2.218 66 A HA 0.496 4.817 4.320 0.000 0.000 0.209 66 A C 1.013 178.602 177.584 0.009 0.000 1.168 66 A CA -0.228 51.814 52.037 0.008 0.000 0.804 66 A CB -0.339 18.664 19.000 0.005 0.000 0.834 66 A HN 0.566 nan 8.150 nan 0.000 0.482 67 L N 1.873 123.104 121.223 0.013 0.000 2.331 67 L HA 0.250 4.590 4.340 0.000 0.000 0.278 67 L C 0.858 177.735 176.870 0.013 0.000 1.106 67 L CA -0.514 54.335 54.840 0.015 0.000 0.824 67 L CB 1.228 43.300 42.059 0.022 0.000 1.142 67 L HN 0.380 nan 8.230 nan 0.000 0.443 68 S N 0.411 116.117 115.700 0.010 0.000 2.645 68 S HA 0.146 4.616 4.470 0.000 0.000 0.266 68 S C 0.530 175.136 174.600 0.009 0.000 1.258 68 S CA -0.793 57.412 58.200 0.008 0.000 0.990 68 S CB 1.335 64.538 63.200 0.005 0.000 0.967 68 S HN 0.580 nan 8.310 nan 0.000 0.556 69 D N 1.008 121.413 120.400 0.007 0.000 2.218 69 D HA 0.023 4.663 4.640 0.000 0.000 0.204 69 D C 2.065 178.370 176.300 0.008 0.000 0.976 69 D CA 1.526 55.530 54.000 0.007 0.000 0.853 69 D CB -0.683 40.119 40.800 0.004 0.000 0.939 69 D HN 0.670 nan 8.370 nan 0.000 0.481 70 A N 0.911 123.735 122.820 0.007 0.000 1.897 70 A HA -0.158 4.162 4.320 0.000 0.000 0.215 70 A C 1.840 179.430 177.584 0.010 0.000 1.181 70 A CA 1.363 53.404 52.037 0.007 0.000 0.620 70 A CB -0.287 18.715 19.000 0.003 0.000 0.821 70 A HN -0.002 nan 8.150 nan 0.000 0.443 71 D N 0.263 120.669 120.400 0.010 0.000 2.092 71 D HA -0.153 4.487 4.640 0.000 0.000 0.193 71 D C 1.858 178.174 176.300 0.027 0.000 0.994 71 D CA 1.336 55.344 54.000 0.013 0.000 0.828 71 D CB -0.402 40.406 40.800 0.014 0.000 0.963 71 D HN 0.501 nan 8.370 nan 0.000 0.450 72 I N 1.166 121.752 120.570 0.026 0.000 2.163 72 I HA -0.305 3.865 4.170 0.000 0.000 0.243 72 I C 2.480 178.618 176.117 0.036 0.000 1.085 72 I CA 1.245 62.564 61.300 0.032 0.000 1.347 72 I CB -0.211 37.800 38.000 0.019 0.000 1.044 72 I HN -0.061 nan 8.210 nan 0.000 0.408 73 A N 0.850 123.686 122.820 0.026 0.000 1.902 73 A HA -0.207 4.113 4.320 0.000 0.000 0.217 73 A C 2.058 179.665 177.584 0.039 0.000 1.181 73 A CA 1.925 53.979 52.037 0.028 0.000 0.623 73 A CB -0.627 18.384 19.000 0.019 0.000 0.818 73 A HN 0.422 nan 8.150 nan 0.000 0.443 74 N N 0.243 118.963 118.700 0.034 0.000 2.106 74 N HA -0.080 4.660 4.740 0.000 0.000 0.188 74 N C 1.676 177.228 175.510 0.069 0.000 1.029 74 N CA 1.395 54.467 53.050 0.036 0.000 0.848 74 N CB -0.585 37.907 38.487 0.008 0.000 1.007 74 N HN 0.483 nan 8.380 nan 0.000 0.423 75 L N 0.806 122.081 121.223 0.085 0.000 2.042 75 L HA -0.129 4.211 4.340 0.000 0.000 0.210 75 L C 2.415 179.423 176.870 0.229 0.000 1.076 75 L CA 1.269 56.209 54.840 0.166 0.000 0.749 75 L CB -0.495 41.677 42.059 0.188 0.000 0.893 75 L HN 0.123 nan 8.230 nan 0.000 0.432 76 A N -0.123 122.786 122.820 0.149 0.000 1.902 76 A HA -0.159 4.161 4.320 0.000 0.000 0.217 76 A C 2.534 180.182 177.584 0.107 0.000 1.181 76 A CA 1.704 53.815 52.037 0.124 0.000 0.623 76 A CB -0.738 18.300 19.000 0.063 0.000 0.818 76 A HN 0.397 nan 8.150 nan 0.000 0.443 77 A N -1.294 121.579 122.820 0.088 0.000 1.902 77 A HA -0.100 4.220 4.320 0.000 0.000 0.217 77 A C 2.154 179.782 177.584 0.073 0.000 1.181 77 A CA 1.753 53.831 52.037 0.068 0.000 0.623 77 A CB -0.858 18.177 19.000 0.059 0.000 0.818 77 A HN 0.755 nan 8.150 nan 0.000 0.443 78 Y N -0.701 119.570 120.300 -0.049 0.000 2.089 78 Y HA -0.266 4.284 4.550 0.000 0.000 0.282 78 Y C 2.192 178.014 175.900 -0.129 0.000 1.139 78 Y CA 1.883 59.901 58.100 -0.136 0.000 1.123 78 Y CB -0.879 37.423 38.460 -0.263 0.000 0.980 78 Y HN 0.355 nan 8.280 nan 0.000 0.493 79 Y N 0.028 120.157 120.300 -0.285 0.000 2.224 79 Y HA -0.142 4.408 4.550 -0.000 0.000 0.289 79 Y C 2.739 178.508 175.900 -0.218 0.000 1.146 79 Y CA 1.400 59.287 58.100 -0.355 0.000 1.182 79 Y CB -1.172 37.187 38.460 -0.168 0.000 0.983 79 Y HN 0.265 nan 8.280 nan 0.000 0.524 80 A N -0.408 122.430 122.820 0.030 0.000 1.972 80 A HA -0.200 4.120 4.320 0.000 0.000 0.219 80 A C 2.386 179.955 177.584 -0.025 0.000 1.169 80 A CA 1.929 53.977 52.037 0.017 0.000 0.635 80 A CB -1.030 17.991 19.000 0.036 0.000 0.810 80 A HN 0.476 nan 8.150 nan 0.000 0.446 81 S N -0.109 115.551 115.700 -0.066 0.000 2.481 81 S HA -0.008 4.462 4.470 0.000 0.000 0.231 81 S C 0.594 175.140 174.600 -0.090 0.000 0.996 81 S CA -0.027 58.136 58.200 -0.063 0.000 0.942 81 S CB -0.473 62.703 63.200 -0.040 0.000 0.768 81 S HN 0.451 nan 8.310 nan 0.000 0.520 82 N N 3.714 122.323 118.700 -0.152 0.000 2.530 82 N HA 0.338 5.078 4.740 0.000 0.000 0.273 82 N C -2.790 172.690 175.510 -0.050 0.000 1.173 82 N CA -1.655 51.319 53.050 -0.127 0.000 0.967 82 N CB 0.521 38.902 38.487 -0.177 0.000 1.109 82 N HN 0.281 nan 8.380 nan 0.000 0.453 83 P HA 0.045 nan 4.420 nan 0.000 0.271 83 P C -0.061 177.238 177.300 -0.002 0.000 1.226 83 P CA -0.121 62.973 63.100 -0.010 0.000 0.765 83 P CB 0.614 32.312 31.700 -0.004 0.000 0.835 84 A N 3.858 126.679 122.820 0.002 0.000 2.194 84 A HA -0.078 4.242 4.320 0.000 0.000 0.220 84 A C 1.919 179.510 177.584 0.012 0.000 1.162 84 A CA 2.004 54.046 52.037 0.008 0.000 0.674 84 A CB -0.894 18.110 19.000 0.006 0.000 0.789 84 A HN 0.593 nan 8.150 nan 0.000 0.470 85 A N -2.339 120.487 122.820 0.010 0.000 2.167 85 A HA 0.632 4.952 4.320 0.000 0.000 0.208 85 A C 1.134 178.727 177.584 0.016 0.000 1.198 85 A CA 1.144 53.189 52.037 0.013 0.000 0.863 85 A CB -0.421 18.584 19.000 0.009 0.000 0.904 85 A HN 2.230 nan 8.150 nan 0.000 0.484 86 A N 0.000 122.829 122.820 0.015 0.000 2.254 86 A HA 0.000 4.320 4.320 0.000 0.000 0.244 86 A CA 0.000 52.048 52.037 0.019 0.000 0.836 86 A CB 0.000 19.016 19.000 0.027 0.000 0.831 86 A HN 0.000 nan 8.150 nan 0.000 0.486