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 2ooc_1_A DATA FIRST_RESID 8 DATA SEQUENCE GAVDFAYLEG FAAGDFAVVD EVLALFREQA ALWAPXLDPT HPGWKDAVHT DATA SEQUENCE VKGAARGVGA FNLGEVCERC EAGQESLEGV RTALDAALLD IAAYAHEQAL DATA SEQUENCE RSLK 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 8 G HA2 0.000 nan 3.960 nan 0.000 0.244 8 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 8 G C 0.000 174.891 174.900 -0.015 0.000 0.946 8 G CA 0.000 45.123 45.100 0.039 0.000 0.502 9 A N 1.439 124.235 122.820 -0.039 0.000 1.968 9 A HA 0.452 4.772 4.320 0.001 0.000 0.217 9 A C 1.032 178.487 177.584 -0.216 0.000 1.169 9 A CA 1.329 53.308 52.037 -0.096 0.000 0.638 9 A CB 0.192 19.145 19.000 -0.078 0.000 0.812 9 A HN 1.104 nan 8.150 nan 0.000 0.446 10 V N 1.017 120.732 119.914 -0.331 0.000 2.495 10 V HA 0.261 4.382 4.120 0.001 0.000 0.298 10 V C -0.934 174.778 176.094 -0.637 0.000 1.031 10 V CA -0.883 61.023 62.300 -0.658 0.000 0.871 10 V CB 1.734 32.908 31.823 -1.081 0.000 0.988 10 V HN 0.336 nan 8.190 nan 0.000 0.432 11 D N 3.385 123.504 120.400 -0.468 0.000 2.453 11 D HA 0.205 4.846 4.640 0.001 0.000 0.223 11 D C 0.576 176.763 176.300 -0.189 0.000 1.183 11 D CA -0.103 53.789 54.000 -0.180 0.000 0.933 11 D CB 0.485 41.323 40.800 0.063 0.000 1.038 11 D HN 0.400 nan 8.370 nan 0.000 0.513 12 F N 1.925 121.887 119.950 0.021 0.000 2.502 12 F HA 0.004 4.532 4.527 0.001 0.000 0.298 12 F C 2.426 178.278 175.800 0.085 0.000 1.111 12 F CA 0.485 58.479 58.000 -0.010 0.000 1.445 12 F CB -0.303 38.702 39.000 0.007 0.000 1.081 12 F HN 0.466 nan 8.300 nan 0.000 0.558 13 A N -0.623 122.349 122.820 0.255 0.000 1.902 13 A HA -0.266 4.055 4.320 0.001 0.000 0.217 13 A C 2.069 179.760 177.584 0.178 0.000 1.181 13 A CA 1.521 53.681 52.037 0.205 0.000 0.623 13 A CB -1.365 17.740 19.000 0.175 0.000 0.818 13 A HN 0.469 nan 8.150 nan 0.000 0.443 14 Y N -0.198 120.156 120.300 0.091 0.000 2.145 14 Y HA -0.179 4.372 4.550 0.001 0.000 0.286 14 Y C 2.047 177.997 175.900 0.083 0.000 1.145 14 Y CA 1.949 60.111 58.100 0.103 0.000 1.148 14 Y CB -0.292 38.261 38.460 0.155 0.000 0.981 14 Y HN 0.251 nan 8.280 nan 0.000 0.507 15 L N 0.803 122.135 121.223 0.181 0.000 2.056 15 L HA -0.158 4.183 4.340 0.001 0.000 0.207 15 L C 2.034 178.958 176.870 0.090 0.000 1.078 15 L CA 1.968 56.865 54.840 0.096 0.000 0.749 15 L CB -0.855 41.222 42.059 0.030 0.000 0.901 15 L HN 0.312 nan 8.230 nan 0.000 0.433 16 E N -0.857 119.401 120.200 0.097 0.000 2.110 16 E HA -0.147 4.204 4.350 0.001 0.000 0.193 16 E C 2.084 178.665 176.600 -0.032 0.000 0.988 16 E CA 0.933 57.350 56.400 0.029 0.000 0.804 16 E CB -0.488 29.274 29.700 0.103 0.000 0.745 16 E HN 0.658 nan 8.360 nan 0.000 0.458 17 G N 0.862 109.643 108.800 -0.030 0.000 2.418 17 G HA2 -0.288 3.672 3.960 0.001 0.000 0.217 17 G HA3 -0.288 3.672 3.960 0.001 0.000 0.217 17 G C 1.360 176.195 174.900 -0.109 0.000 1.158 17 G CA 0.438 45.487 45.100 -0.086 0.000 0.771 17 G HN 0.248 nan 8.290 nan 0.000 0.545 18 F N 2.395 122.188 119.950 -0.262 0.000 2.154 18 F HA -0.074 4.454 4.527 0.002 0.000 0.301 18 F C 2.611 178.334 175.800 -0.128 0.000 1.087 18 F CA 1.521 59.395 58.000 -0.209 0.000 1.274 18 F CB 0.049 38.931 39.000 -0.197 0.000 1.009 18 F HN 0.209 nan 8.300 nan 0.000 0.485 19 A N -0.092 122.748 122.820 0.033 0.000 2.238 19 A HA 0.442 4.763 4.320 0.001 0.000 0.208 19 A C 1.554 179.051 177.584 -0.145 0.000 1.177 19 A CA 0.594 52.602 52.037 -0.049 0.000 0.804 19 A CB -1.345 17.638 19.000 -0.029 0.000 0.823 19 A HN 1.073 nan 8.150 nan 0.000 0.482 20 A N -2.099 120.627 122.820 -0.157 0.000 2.748 20 A HA 0.109 4.430 4.320 0.001 0.000 0.297 20 A C 1.963 179.453 177.584 -0.156 0.000 1.508 20 A CA 1.504 53.455 52.037 -0.143 0.000 0.799 20 A CB -1.956 16.964 19.000 -0.135 0.000 1.011 20 A HN 2.479 nan 8.150 nan 0.000 0.500 21 G N -1.746 106.924 108.800 -0.216 0.000 2.176 21 G HA2 -0.236 3.725 3.960 0.001 0.000 0.253 21 G HA3 -0.236 3.725 3.960 0.001 0.000 0.253 21 G C -0.094 174.474 174.900 -0.553 0.000 0.979 21 G CA 0.799 45.702 45.100 -0.328 0.000 0.641 21 G HN 1.378 nan 8.290 nan 0.000 0.530 22 D N -0.144 120.019 120.400 -0.395 0.000 2.313 22 D HA 0.453 5.094 4.640 0.001 0.000 0.239 22 D C 1.154 177.258 176.300 -0.328 0.000 1.142 22 D CA -0.658 53.169 54.000 -0.289 0.000 0.847 22 D CB 0.247 40.977 40.800 -0.115 0.000 1.082 22 D HN 0.015 nan 8.370 nan 0.000 0.480 23 F N 2.431 122.419 119.950 0.063 0.000 2.451 23 F HA -0.038 4.490 4.527 0.002 0.000 0.299 23 F C 2.418 178.267 175.800 0.081 0.000 1.101 23 F CA 0.518 58.568 58.000 0.083 0.000 1.436 23 F CB -0.367 38.674 39.000 0.068 0.000 1.074 23 F HN 0.502 nan 8.300 nan 0.000 0.553 24 A N -0.197 122.719 122.820 0.160 0.000 1.930 24 A HA -0.086 4.235 4.320 0.001 0.000 0.217 24 A C 2.343 179.991 177.584 0.106 0.000 1.175 24 A CA 1.725 53.836 52.037 0.123 0.000 0.627 24 A CB -1.041 18.009 19.000 0.084 0.000 0.815 24 A HN 0.173 nan 8.150 nan 0.000 0.443 25 V N -0.467 119.492 119.914 0.075 0.000 2.379 25 V HA -0.180 3.941 4.120 0.001 0.000 0.245 25 V C 2.558 178.725 176.094 0.122 0.000 1.044 25 V CA 1.688 64.041 62.300 0.088 0.000 1.036 25 V CB -0.644 31.216 31.823 0.062 0.000 0.664 25 V HN 0.356 nan 8.190 nan 0.000 0.453 26 V N 0.473 120.457 119.914 0.117 0.000 2.282 26 V HA -0.308 3.813 4.120 0.001 0.000 0.249 26 V C 2.326 178.525 176.094 0.175 0.000 1.057 26 V CA 2.378 64.773 62.300 0.158 0.000 1.032 26 V CB -0.756 31.220 31.823 0.255 0.000 0.645 26 V HN 0.549 nan 8.190 nan 0.000 0.447 27 D N -0.497 120.026 120.400 0.205 0.000 2.123 27 D HA -0.188 4.452 4.640 0.001 0.000 0.196 27 D C 2.204 178.584 176.300 0.133 0.000 0.992 27 D CA 1.535 55.642 54.000 0.179 0.000 0.833 27 D CB -0.174 40.726 40.800 0.166 0.000 0.954 27 D HN 0.517 nan 8.370 nan 0.000 0.455 28 E N 0.257 120.529 120.200 0.120 0.000 2.106 28 E HA -0.088 4.263 4.350 0.001 0.000 0.192 28 E C 2.033 178.693 176.600 0.100 0.000 0.984 28 E CA 0.436 56.897 56.400 0.102 0.000 0.806 28 E CB -0.026 29.731 29.700 0.094 0.000 0.750 28 E HN 0.009 nan 8.360 nan 0.000 0.458 29 V N 0.650 120.623 119.914 0.098 0.000 2.358 29 V HA -0.229 3.891 4.120 0.001 0.000 0.246 29 V C 2.348 178.493 176.094 0.084 0.000 1.047 29 V CA 1.492 63.832 62.300 0.066 0.000 1.035 29 V CB -0.452 31.377 31.823 0.009 0.000 0.658 29 V HN 0.318 nan 8.190 nan 0.000 0.452 30 L N 0.158 121.435 121.223 0.089 0.000 2.042 30 L HA -0.182 4.158 4.340 0.001 0.000 0.210 30 L C 2.736 179.702 176.870 0.160 0.000 1.076 30 L CA 1.686 56.594 54.840 0.114 0.000 0.749 30 L CB -0.837 41.290 42.059 0.114 0.000 0.893 30 L HN 0.373 nan 8.230 nan 0.000 0.432 31 A N 0.055 122.953 122.820 0.129 0.000 1.930 31 A HA -0.139 4.182 4.320 0.001 0.000 0.217 31 A C 2.257 179.904 177.584 0.106 0.000 1.175 31 A CA 1.269 53.374 52.037 0.113 0.000 0.627 31 A CB -0.612 18.443 19.000 0.091 0.000 0.815 31 A HN 0.353 nan 8.150 nan 0.000 0.443 32 L N -2.157 119.129 121.223 0.106 0.000 2.046 32 L HA -0.155 4.186 4.340 0.001 0.000 0.208 32 L C 2.475 179.402 176.870 0.096 0.000 1.077 32 L CA 1.614 56.507 54.840 0.088 0.000 0.747 32 L CB -0.526 41.582 42.059 0.081 0.000 0.896 32 L HN 0.519 nan 8.230 nan 0.000 0.432 33 F N 0.905 120.855 119.950 -0.000 0.000 2.146 33 F HA -0.186 4.342 4.527 0.001 0.000 0.298 33 F C 2.662 178.471 175.800 0.015 0.000 1.096 33 F CA 1.394 59.386 58.000 -0.012 0.000 1.275 33 F CB -0.104 38.869 39.000 -0.045 0.000 1.008 33 F HN -0.148 nan 8.300 nan 0.000 0.480 34 R N 0.261 120.864 120.500 0.172 0.000 2.096 34 R HA -0.148 4.193 4.340 0.001 0.000 0.235 34 R C 2.143 178.432 176.300 -0.019 0.000 1.127 34 R CA 1.782 57.932 56.100 0.084 0.000 0.968 34 R CB -0.470 29.908 30.300 0.129 0.000 0.861 34 R HN 0.418 nan 8.270 nan 0.000 0.440 35 E N 0.331 120.528 120.200 -0.004 0.000 2.047 35 E HA -0.181 4.170 4.350 0.001 0.000 0.191 35 E C 2.186 178.766 176.600 -0.034 0.000 0.987 35 E CA 0.857 57.250 56.400 -0.012 0.000 0.799 35 E CB 0.082 29.789 29.700 0.012 0.000 0.752 35 E HN 0.324 nan 8.360 nan 0.000 0.449 36 Q N 0.068 119.834 119.800 -0.056 0.000 2.084 36 Q HA -0.163 4.177 4.340 0.001 0.000 0.202 36 Q C 2.280 178.271 176.000 -0.016 0.000 0.978 36 Q CA 1.322 57.132 55.803 0.012 0.000 0.844 36 Q CB -0.224 28.459 28.738 -0.093 0.000 0.898 36 Q HN 0.221 nan 8.270 nan 0.000 0.426 37 A N 1.275 123.939 122.820 -0.259 0.000 1.883 37 A HA -0.137 4.184 4.320 0.001 0.000 0.217 37 A C 2.360 179.907 177.584 -0.061 0.000 1.186 37 A CA 1.889 53.802 52.037 -0.207 0.000 0.624 37 A CB -0.740 18.093 19.000 -0.278 0.000 0.822 37 A HN 0.397 nan 8.150 nan 0.000 0.444 38 A N -0.730 122.056 122.820 -0.058 0.000 1.940 38 A HA -0.046 4.275 4.320 0.001 0.000 0.219 38 A C 2.126 179.666 177.584 -0.073 0.000 1.176 38 A CA 1.812 53.823 52.037 -0.044 0.000 0.631 38 A CB -0.544 18.435 19.000 -0.035 0.000 0.814 38 A HN 0.659 nan 8.150 nan 0.000 0.446 39 L N -1.963 119.195 121.223 -0.109 0.000 2.005 39 L HA -0.016 4.325 4.340 0.001 0.000 0.207 39 L C 2.015 178.674 176.870 -0.353 0.000 1.072 39 L CA 1.829 56.501 54.840 -0.280 0.000 0.744 39 L CB -0.761 41.059 42.059 -0.397 0.000 0.895 39 L HN 0.580 nan 8.230 nan 0.000 0.433 40 W N -1.361 119.877 121.300 -0.103 0.000 2.704 40 W HA 0.294 4.954 4.660 0.000 0.000 0.266 40 W C 2.388 178.847 176.519 -0.101 0.000 1.266 40 W CA 0.590 57.871 57.345 -0.106 0.000 1.377 40 W CB -0.437 28.958 29.460 -0.110 0.000 1.082 40 W HN 0.171 nan 8.180 nan 0.000 0.608 41 A N 0.559 123.439 122.820 0.100 0.000 1.940 41 A HA -0.054 4.266 4.320 0.001 0.000 0.219 41 A C -1.139 176.461 177.584 0.026 0.000 1.176 41 A CA 0.796 52.866 52.037 0.055 0.000 0.631 41 A CB -1.999 17.017 19.000 0.027 0.000 0.814 41 A HN 0.017 nan 8.150 nan 0.000 0.446 45 D N 1.611 122.070 120.400 0.097 0.000 2.966 45 D HA 0.321 4.962 4.640 0.001 0.000 0.222 45 D C -2.182 174.117 176.300 -0.002 0.000 1.292 45 D CA -1.293 52.734 54.000 0.045 0.000 0.907 45 D CB 3.221 44.087 40.800 0.110 0.000 1.621 45 D HN -0.084 nan 8.370 nan 0.000 0.557 46 P HA -0.085 nan 4.420 nan 0.000 0.225 46 P C 0.989 178.256 177.300 -0.055 0.000 1.148 46 P CA 1.062 63.949 63.100 -0.355 0.000 0.779 46 P CB -0.014 31.478 31.700 -0.346 0.000 0.780 47 T N -5.616 108.965 114.554 0.044 0.000 3.107 47 T HA 0.007 4.357 4.350 0.001 0.000 0.249 47 T C 0.697 175.494 174.700 0.161 0.000 1.096 47 T CA -0.089 62.063 62.100 0.088 0.000 1.012 47 T CB -0.802 68.091 68.868 0.042 0.000 0.977 47 T HN 0.059 nan 8.240 nan 0.000 0.527 48 H N 2.040 121.206 119.070 0.160 0.000 2.556 48 H HA 0.353 4.910 4.556 0.001 0.000 0.310 48 H C -2.269 173.227 175.328 0.280 0.000 1.057 48 H CA -2.500 53.653 56.048 0.175 0.000 1.264 48 H CB 2.140 31.994 29.762 0.153 0.000 1.404 48 H HN -0.053 nan 8.280 nan 0.000 0.462 49 P HA -0.101 nan 4.420 nan 0.000 0.220 49 P C 1.370 178.805 177.300 0.225 0.000 1.144 49 P CA 1.407 64.673 63.100 0.277 0.000 0.800 49 P CB 0.096 31.870 31.700 0.124 0.000 0.772 50 G N -0.536 108.540 108.800 0.460 0.000 2.625 50 G HA2 -0.203 3.758 3.960 0.001 0.000 0.214 50 G HA3 -0.203 3.758 3.960 0.001 0.000 0.214 50 G C 1.282 176.233 174.900 0.086 0.000 1.132 50 G CA 0.064 45.268 45.100 0.174 0.000 0.782 50 G HN 0.407 nan 8.290 nan 0.000 0.538 51 W N 1.473 122.830 121.300 0.095 0.000 2.338 51 W HA -0.096 4.565 4.660 0.002 0.000 0.304 51 W C 1.780 178.332 176.519 0.055 0.000 1.212 51 W CA 1.184 58.563 57.345 0.057 0.000 1.264 51 W CB -0.567 28.930 29.460 0.061 0.000 1.142 51 W HN 0.214 nan 8.180 nan 0.000 0.512 52 K N 1.102 120.964 120.400 -0.896 0.000 2.062 52 K HA -0.141 4.180 4.320 0.001 0.000 0.205 52 K C 1.694 178.107 176.600 -0.312 0.000 1.051 52 K CA 2.212 57.972 56.287 -0.878 0.000 0.941 52 K CB -0.704 31.070 32.500 -1.210 0.000 0.719 52 K HN -0.086 nan 8.250 nan 0.000 0.440 53 D N 0.114 120.381 120.400 -0.221 0.000 2.144 53 D HA -0.124 4.517 4.640 0.001 0.000 0.199 53 D C 1.729 177.906 176.300 -0.206 0.000 0.984 53 D CA 1.388 55.314 54.000 -0.124 0.000 0.834 53 D CB -0.140 40.680 40.800 0.034 0.000 0.955 53 D HN 0.335 nan 8.370 nan 0.000 0.465 54 A N 0.898 123.707 122.820 -0.018 0.000 1.883 54 A HA -0.158 4.162 4.320 0.001 0.000 0.217 54 A C 2.591 180.109 177.584 -0.110 0.000 1.186 54 A CA 1.343 53.381 52.037 0.001 0.000 0.624 54 A CB -0.837 18.337 19.000 0.289 0.000 0.822 54 A HN 0.139 nan 8.150 nan 0.000 0.444 55 V N -0.384 119.537 119.914 0.012 0.000 2.295 55 V HA -0.304 3.817 4.120 0.001 0.000 0.246 55 V C 2.487 178.545 176.094 -0.060 0.000 1.049 55 V CA 2.596 64.912 62.300 0.027 0.000 1.024 55 V CB -1.064 30.850 31.823 0.151 0.000 0.648 55 V HN 0.871 nan 8.190 nan 0.000 0.447 56 H N 0.498 119.463 119.070 -0.175 0.000 2.319 56 H HA -0.165 4.392 4.556 0.001 0.000 0.299 56 H C 2.316 177.477 175.328 -0.278 0.000 1.092 56 H CA 2.458 58.386 56.048 -0.199 0.000 1.302 56 H CB -0.259 29.378 29.762 -0.208 0.000 1.373 56 H HN 0.384 nan 8.280 nan 0.000 0.497 57 T N -0.289 113.973 114.554 -0.487 0.000 2.737 57 T HA -0.104 4.247 4.350 0.001 0.000 0.265 57 T C 2.260 176.648 174.700 -0.521 0.000 1.038 57 T CA 1.279 62.968 62.100 -0.686 0.000 1.144 57 T CB -0.470 67.571 68.868 -1.378 0.000 0.866 57 T HN 0.149 nan 8.240 nan 0.000 0.434 58 V N 1.830 121.498 119.914 -0.410 0.000 2.332 58 V HA -0.205 3.916 4.120 0.001 0.000 0.248 58 V C 2.512 178.512 176.094 -0.157 0.000 1.055 58 V CA 1.705 63.868 62.300 -0.228 0.000 1.038 58 V CB -0.577 31.173 31.823 -0.122 0.000 0.651 58 V HN 0.459 nan 8.190 nan 0.000 0.450 59 K N 0.289 120.576 120.400 -0.188 0.000 2.032 59 K HA -0.169 4.151 4.320 0.001 0.000 0.209 59 K C 2.148 178.646 176.600 -0.170 0.000 1.048 59 K CA 1.828 58.024 56.287 -0.152 0.000 0.927 59 K CB -0.595 31.810 32.500 -0.157 0.000 0.712 59 K HN 0.495 nan 8.250 nan 0.000 0.441 60 G N 0.062 108.704 108.800 -0.263 0.000 2.403 60 G HA2 -0.180 3.781 3.960 0.001 0.000 0.216 60 G HA3 -0.180 3.781 3.960 0.001 0.000 0.216 60 G C 1.545 176.366 174.900 -0.131 0.000 1.154 60 G CA 0.746 45.719 45.100 -0.211 0.000 0.784 60 G HN 0.437 nan 8.290 nan 0.000 0.538 61 A N 1.261 124.012 122.820 -0.114 0.000 1.898 61 A HA 0.294 4.614 4.320 0.001 0.000 0.216 61 A C 2.809 180.465 177.584 0.120 0.000 1.181 61 A CA 2.138 54.185 52.037 0.017 0.000 0.620 61 A CB -0.781 18.206 19.000 -0.021 0.000 0.819 61 A HN 0.706 nan 8.150 nan 0.000 0.442 62 A N -0.030 122.846 122.820 0.094 0.000 1.865 62 A HA -0.194 4.126 4.320 0.001 0.000 0.217 62 A C 2.235 179.631 177.584 -0.313 0.000 1.191 62 A CA 1.673 53.676 52.037 -0.057 0.000 0.623 62 A CB -0.495 18.474 19.000 -0.052 0.000 0.826 62 A HN 0.537 nan 8.150 nan 0.000 0.444 63 R N -0.896 119.473 120.500 -0.218 0.000 2.189 63 R HA -0.058 4.283 4.340 0.001 0.000 0.223 63 R C 2.248 178.390 176.300 -0.263 0.000 1.092 63 R CA 0.804 56.767 56.100 -0.229 0.000 0.989 63 R CB -0.445 29.842 30.300 -0.022 0.000 0.876 63 R HN 0.553 nan 8.270 nan 0.000 0.457 64 G N 0.378 109.061 108.800 -0.194 0.000 2.408 64 G HA2 -0.178 3.783 3.960 0.001 0.000 0.217 64 G HA3 -0.178 3.783 3.960 0.001 0.000 0.217 64 G C 1.290 176.034 174.900 -0.259 0.000 1.150 64 G CA 1.000 45.999 45.100 -0.168 0.000 0.776 64 G HN 0.331 nan 8.290 nan 0.000 0.542 65 V N -2.993 116.706 119.914 -0.359 0.000 3.621 65 V HA 0.604 4.725 4.120 0.001 0.000 0.285 65 V C 1.480 177.254 176.094 -0.534 0.000 1.346 65 V CA 0.728 62.783 62.300 -0.408 0.000 1.104 65 V CB -0.176 31.359 31.823 -0.479 0.000 0.913 65 V HN 1.118 nan 8.190 nan 0.000 0.432 66 G N 0.167 108.399 108.800 -0.946 0.000 2.159 66 G HA2 -0.075 3.885 3.960 0.001 0.000 0.227 66 G HA3 -0.075 3.885 3.960 0.001 0.000 0.227 66 G C 0.431 174.542 174.900 -1.315 0.000 0.986 66 G CA 0.030 44.294 45.100 -1.392 0.000 0.651 66 G HN 1.763 nan 8.290 nan 0.000 0.523 67 A N 0.237 122.440 122.820 -1.030 0.000 3.091 67 A HA 0.711 5.032 4.320 0.001 0.000 0.264 67 A C 1.071 178.341 177.584 -0.525 0.000 1.673 67 A CA 0.011 51.652 52.037 -0.660 0.000 1.362 67 A CB -0.571 18.112 19.000 -0.528 0.000 1.137 67 A HN 0.379 nan 8.150 nan 0.000 0.617 68 F N 0.639 120.439 119.950 -0.250 0.000 2.186 68 F HA -0.116 4.411 4.527 0.001 0.000 0.299 68 F C 2.205 177.923 175.800 -0.137 0.000 1.090 68 F CA 1.591 59.468 58.000 -0.204 0.000 1.307 68 F CB -0.615 38.258 39.000 -0.212 0.000 1.019 68 F HN 0.596 nan 8.300 nan 0.000 0.489 69 N N 0.776 119.492 118.700 0.027 0.000 2.120 69 N HA -0.197 4.543 4.740 0.001 0.000 0.188 69 N C 1.838 177.340 175.510 -0.013 0.000 1.024 69 N CA 1.123 54.176 53.050 0.005 0.000 0.852 69 N CB -0.352 38.128 38.487 -0.012 0.000 1.003 69 N HN 0.184 nan 8.380 nan 0.000 0.424 70 L N 0.297 121.493 121.223 -0.045 0.000 2.042 70 L HA 0.073 4.414 4.340 0.001 0.000 0.210 70 L C 2.139 178.997 176.870 -0.020 0.000 1.076 70 L CA 2.273 57.095 54.840 -0.029 0.000 0.749 70 L CB -1.316 40.724 42.059 -0.032 0.000 0.893 70 L HN 0.269 nan 8.230 nan 0.000 0.432 71 G N -1.311 107.469 108.800 -0.034 0.000 2.476 71 G HA2 -0.296 3.665 3.960 0.001 0.000 0.218 71 G HA3 -0.296 3.665 3.960 0.001 0.000 0.218 71 G C 1.386 176.287 174.900 0.001 0.000 1.164 71 G CA 1.002 46.091 45.100 -0.018 0.000 0.768 71 G HN 0.461 nan 8.290 nan 0.000 0.560 72 E N -0.239 119.969 120.200 0.014 0.000 2.051 72 E HA -0.102 4.249 4.350 0.001 0.000 0.192 72 E C 2.952 179.557 176.600 0.008 0.000 0.991 72 E CA 0.921 57.328 56.400 0.010 0.000 0.799 72 E CB -0.691 29.015 29.700 0.010 0.000 0.748 72 E HN 0.329 nan 8.360 nan 0.000 0.449 73 V N 0.365 120.283 119.914 0.007 0.000 2.332 73 V HA -0.310 3.811 4.120 0.001 0.000 0.248 73 V C 2.518 178.622 176.094 0.017 0.000 1.055 73 V CA 1.959 64.265 62.300 0.010 0.000 1.038 73 V CB -0.744 31.084 31.823 0.008 0.000 0.651 73 V HN 0.556 nan 8.190 nan 0.000 0.450 74 C N -0.424 118.885 119.300 0.014 0.000 2.429 74 C HA -0.170 4.290 4.460 0.001 0.000 0.277 74 C C 2.770 177.779 174.990 0.031 0.000 1.262 74 C CA 1.355 60.386 59.018 0.022 0.000 1.733 74 C CB -0.857 26.881 27.740 -0.003 0.000 2.010 74 C HN 0.683 nan 8.230 nan 0.000 0.483 75 E N 0.440 120.651 120.200 0.018 0.000 2.077 75 E HA -0.208 4.143 4.350 0.001 0.000 0.193 75 E C 2.339 178.957 176.600 0.030 0.000 0.989 75 E CA 1.147 57.560 56.400 0.022 0.000 0.800 75 E CB -0.046 29.661 29.700 0.010 0.000 0.746 75 E HN 0.553 nan 8.360 nan 0.000 0.452 76 R N -0.282 120.233 120.500 0.025 0.000 2.092 76 R HA -0.090 4.251 4.340 0.001 0.000 0.231 76 R C 2.670 178.992 176.300 0.037 0.000 1.119 76 R CA 1.105 57.220 56.100 0.025 0.000 0.970 76 R CB -0.588 29.722 30.300 0.016 0.000 0.864 76 R HN 0.318 nan 8.270 nan 0.000 0.440 77 C N 1.304 120.633 119.300 0.048 0.000 2.429 77 C HA -0.091 4.370 4.460 0.001 0.000 0.277 77 C C 2.148 177.206 174.990 0.114 0.000 1.262 77 C CA 1.043 60.102 59.018 0.069 0.000 1.733 77 C CB -0.616 27.173 27.740 0.082 0.000 2.010 77 C HN 0.479 nan 8.230 nan 0.000 0.483 78 E N 0.337 120.605 120.200 0.114 0.000 2.204 78 E HA -0.113 4.238 4.350 0.001 0.000 0.195 78 E C 2.064 178.719 176.600 0.092 0.000 0.990 78 E CA 1.254 57.727 56.400 0.122 0.000 0.821 78 E CB -0.186 29.565 29.700 0.085 0.000 0.750 78 E HN 0.770 nan 8.360 nan 0.000 0.477 79 A N 0.096 122.955 122.820 0.065 0.000 2.251 79 A HA 0.278 4.598 4.320 0.001 0.000 0.209 79 A C 1.644 179.256 177.584 0.046 0.000 1.187 79 A CA 0.661 52.727 52.037 0.047 0.000 0.823 79 A CB -0.296 18.723 19.000 0.032 0.000 0.846 79 A HN 0.305 nan 8.150 nan 0.000 0.486 80 G N -1.122 107.713 108.800 0.058 0.000 2.153 80 G HA2 -0.270 3.691 3.960 0.001 0.000 0.252 80 G HA3 -0.270 3.691 3.960 0.001 0.000 0.252 80 G C 0.604 175.515 174.900 0.019 0.000 0.994 80 G CA 0.633 45.757 45.100 0.040 0.000 0.698 80 G HN 0.447 nan 8.290 nan 0.000 0.521 81 Q N -0.299 119.512 119.800 0.019 0.000 2.282 81 Q HA 0.245 4.586 4.340 0.001 0.000 0.206 81 Q C 0.585 176.587 176.000 0.004 0.000 0.878 81 Q CA 0.556 56.364 55.803 0.009 0.000 0.944 81 Q CB 0.788 29.532 28.738 0.011 0.000 1.100 81 Q HN 0.712 nan 8.270 nan 0.000 0.509 82 E N 0.275 120.477 120.200 0.004 0.000 2.383 82 E HA 0.301 4.651 4.350 0.001 0.000 0.275 82 E C -0.782 175.806 176.600 -0.019 0.000 0.918 82 E CA -0.301 56.096 56.400 -0.004 0.000 0.764 82 E CB 2.143 31.847 29.700 0.006 0.000 1.252 82 E HN 0.056 nan 8.360 nan 0.000 0.449 83 S N 0.679 116.359 115.700 -0.033 0.000 2.669 83 S HA 0.327 4.798 4.470 0.001 0.000 0.270 83 S C 1.400 175.964 174.600 -0.059 0.000 1.225 83 S CA -0.615 57.546 58.200 -0.064 0.000 0.991 83 S CB 0.647 63.810 63.200 -0.061 0.000 0.987 83 S HN 0.551 nan 8.310 nan 0.000 0.552 84 L N 0.478 121.639 121.223 -0.103 0.000 2.131 84 L HA -0.091 4.250 4.340 0.001 0.000 0.210 84 L C 2.910 179.759 176.870 -0.034 0.000 1.092 84 L CA 1.744 56.541 54.840 -0.070 0.000 0.759 84 L CB -0.555 41.429 42.059 -0.126 0.000 0.903 84 L HN 0.927 nan 8.230 nan 0.000 0.435 85 E N 0.195 120.370 120.200 -0.042 0.000 2.118 85 E HA -0.205 4.146 4.350 0.001 0.000 0.195 85 E C 2.166 178.760 176.600 -0.010 0.000 0.992 85 E CA 1.192 57.579 56.400 -0.022 0.000 0.804 85 E CB -0.135 29.550 29.700 -0.025 0.000 0.741 85 E HN 0.478 nan 8.360 nan 0.000 0.458 86 G N 0.343 109.136 108.800 -0.012 0.000 2.422 86 G HA2 -0.216 3.745 3.960 0.001 0.000 0.218 86 G HA3 -0.216 3.745 3.960 0.001 0.000 0.218 86 G C 1.632 176.536 174.900 0.006 0.000 1.146 86 G CA 0.887 45.986 45.100 -0.003 0.000 0.769 86 G HN 0.226 nan 8.290 nan 0.000 0.547 87 V N 0.829 120.749 119.914 0.010 0.000 2.295 87 V HA -0.196 3.925 4.120 0.001 0.000 0.246 87 V C 2.911 179.021 176.094 0.025 0.000 1.049 87 V CA 1.995 64.309 62.300 0.023 0.000 1.024 87 V CB -0.521 31.325 31.823 0.037 0.000 0.648 87 V HN 0.316 nan 8.190 nan 0.000 0.447 88 R N 0.580 121.093 120.500 0.022 0.000 2.091 88 R HA -0.165 4.175 4.340 0.001 0.000 0.238 88 R C 2.487 178.802 176.300 0.024 0.000 1.136 88 R CA 2.078 58.193 56.100 0.025 0.000 0.959 88 R CB -0.883 29.428 30.300 0.018 0.000 0.856 88 R HN 0.758 nan 8.270 nan 0.000 0.437 89 T N -1.608 112.956 114.554 0.017 0.000 2.904 89 T HA 0.069 4.420 4.350 0.001 0.000 0.267 89 T C 2.091 176.802 174.700 0.019 0.000 1.059 89 T CA 0.848 62.958 62.100 0.017 0.000 1.137 89 T CB -0.039 68.835 68.868 0.011 0.000 0.879 89 T HN 0.220 nan 8.240 nan 0.000 0.467 90 A N 1.494 124.325 122.820 0.017 0.000 1.933 90 A HA 0.155 4.476 4.320 0.001 0.000 0.218 90 A C 2.284 179.885 177.584 0.027 0.000 1.175 90 A CA 1.417 53.463 52.037 0.015 0.000 0.628 90 A CB -0.850 18.156 19.000 0.009 0.000 0.814 90 A HN 0.461 nan 8.150 nan 0.000 0.444 91 L N 0.094 121.344 121.223 0.044 0.000 2.056 91 L HA -0.121 4.220 4.340 0.001 0.000 0.207 91 L C 1.594 178.511 176.870 0.079 0.000 1.078 91 L CA 2.348 57.235 54.840 0.078 0.000 0.749 91 L CB -0.747 41.354 42.059 0.071 0.000 0.901 91 L HN 0.312 nan 8.230 nan 0.000 0.433 92 D N 0.096 120.528 120.400 0.053 0.000 2.116 92 D HA -0.201 4.440 4.640 0.001 0.000 0.193 92 D C 2.189 178.518 176.300 0.048 0.000 0.998 92 D CA 1.705 55.735 54.000 0.050 0.000 0.836 92 D CB -0.250 40.571 40.800 0.035 0.000 0.951 92 D HN 0.493 nan 8.370 nan 0.000 0.449 93 A N 0.767 123.608 122.820 0.034 0.000 1.933 93 A HA -0.009 4.312 4.320 0.001 0.000 0.218 93 A C 2.283 179.877 177.584 0.017 0.000 1.175 93 A CA 2.139 54.191 52.037 0.025 0.000 0.628 93 A CB -0.577 18.429 19.000 0.011 0.000 0.814 93 A HN 0.245 nan 8.150 nan 0.000 0.444 94 A N -0.337 122.487 122.820 0.007 0.000 1.897 94 A HA 0.058 4.379 4.320 0.001 0.000 0.215 94 A C 2.127 179.723 177.584 0.021 0.000 1.181 94 A CA 1.290 53.299 52.037 -0.047 0.000 0.620 94 A CB -0.531 18.420 19.000 -0.081 0.000 0.821 94 A HN 0.448 nan 8.150 nan 0.000 0.443 95 L N -0.889 120.399 121.223 0.108 0.000 2.083 95 L HA -0.160 4.181 4.340 0.001 0.000 0.209 95 L C 2.535 179.471 176.870 0.109 0.000 1.083 95 L CA 1.074 55.999 54.840 0.143 0.000 0.752 95 L CB -0.501 41.646 42.059 0.146 0.000 0.899 95 L HN 0.491 nan 8.230 nan 0.000 0.433 96 L N 0.056 121.331 121.223 0.086 0.000 2.012 96 L HA -0.261 4.080 4.340 0.001 0.000 0.210 96 L C 1.842 178.781 176.870 0.115 0.000 1.073 96 L CA 2.066 56.956 54.840 0.082 0.000 0.748 96 L CB -0.443 41.654 42.059 0.064 0.000 0.891 96 L HN 0.154 nan 8.230 nan 0.000 0.431 97 D N -0.824 119.656 120.400 0.133 0.000 2.123 97 D HA -0.120 4.521 4.640 0.001 0.000 0.200 97 D C 2.240 178.756 176.300 0.359 0.000 0.976 97 D CA 1.441 55.585 54.000 0.240 0.000 0.831 97 D CB -0.029 40.911 40.800 0.234 0.000 0.974 97 D HN 0.414 nan 8.370 nan 0.000 0.469 98 I N 0.498 121.236 120.570 0.279 0.000 2.226 98 I HA -0.252 3.918 4.170 0.001 0.000 0.245 98 I C 2.341 178.584 176.117 0.210 0.000 1.100 98 I CA 0.967 62.432 61.300 0.274 0.000 1.374 98 I CB -0.187 37.895 38.000 0.136 0.000 1.057 98 I HN -0.005 nan 8.210 nan 0.000 0.413 99 A N 0.623 123.539 122.820 0.160 0.000 1.933 99 A HA -0.155 4.166 4.320 0.001 0.000 0.218 99 A C 2.512 180.172 177.584 0.127 0.000 1.175 99 A CA 1.818 53.927 52.037 0.121 0.000 0.628 99 A CB -0.786 18.260 19.000 0.077 0.000 0.814 99 A HN 0.435 nan 8.150 nan 0.000 0.444 100 A N -1.737 121.165 122.820 0.138 0.000 1.930 100 A HA -0.071 4.250 4.320 0.001 0.000 0.217 100 A C 2.117 179.762 177.584 0.102 0.000 1.175 100 A CA 1.554 53.674 52.037 0.137 0.000 0.627 100 A CB -0.730 18.343 19.000 0.122 0.000 0.815 100 A HN 0.699 nan 8.150 nan 0.000 0.443 101 Y N 0.604 120.845 120.300 -0.098 0.000 2.200 101 Y HA -0.061 4.489 4.550 0.001 0.000 0.290 101 Y C 2.630 178.440 175.900 -0.150 0.000 1.137 101 Y CA 1.193 59.118 58.100 -0.291 0.000 1.163 101 Y CB -0.443 37.588 38.460 -0.715 0.000 0.988 101 Y HN 0.307 nan 8.280 nan 0.000 0.518 102 A N -0.560 122.375 122.820 0.192 0.000 1.902 102 A HA -0.268 4.053 4.320 0.001 0.000 0.217 102 A C 2.258 179.890 177.584 0.079 0.000 1.181 102 A CA 1.940 54.058 52.037 0.136 0.000 0.623 102 A CB -1.406 17.686 19.000 0.153 0.000 0.818 102 A HN 0.761 nan 8.150 nan 0.000 0.443 103 H N -1.131 117.922 119.070 -0.028 0.000 2.353 103 H HA -0.169 4.388 4.556 0.001 0.000 0.300 103 H C 2.210 177.476 175.328 -0.102 0.000 1.090 103 H CA 1.680 57.698 56.048 -0.049 0.000 1.327 103 H CB 0.158 29.904 29.762 -0.026 0.000 1.383 103 H HN 0.511 nan 8.280 nan 0.000 0.508 104 E N 0.671 120.767 120.200 -0.172 0.000 2.110 104 E HA -0.170 4.180 4.350 0.001 0.000 0.193 104 E C 2.299 178.706 176.600 -0.321 0.000 0.988 104 E CA 1.256 57.476 56.400 -0.300 0.000 0.804 104 E CB -0.094 29.413 29.700 -0.323 0.000 0.745 104 E HN 0.525 nan 8.360 nan 0.000 0.458 105 Q N -0.259 119.342 119.800 -0.330 0.000 2.084 105 Q HA -0.133 4.207 4.340 0.001 0.000 0.202 105 Q C 2.200 178.082 176.000 -0.197 0.000 0.978 105 Q CA 1.598 57.217 55.803 -0.307 0.000 0.844 105 Q CB -0.448 28.145 28.738 -0.243 0.000 0.898 105 Q HN 0.401 nan 8.270 nan 0.000 0.426 106 A N 0.906 123.646 122.820 -0.133 0.000 1.930 106 A HA -0.114 4.207 4.320 0.001 0.000 0.217 106 A C 2.238 179.746 177.584 -0.128 0.000 1.175 106 A CA 0.935 52.920 52.037 -0.086 0.000 0.627 106 A CB -0.648 18.348 19.000 -0.006 0.000 0.815 106 A HN 0.270 nan 8.150 nan 0.000 0.443 107 L N -0.884 120.215 121.223 -0.208 0.000 2.093 107 L HA -0.210 4.131 4.340 0.001 0.000 0.208 107 L C 3.346 180.116 176.870 -0.167 0.000 1.085 107 L CA 1.421 56.132 54.840 -0.215 0.000 0.755 107 L CB -0.634 41.238 42.059 -0.310 0.000 0.904 107 L HN 0.532 nan 8.230 nan 0.000 0.435 108 R N 0.255 120.644 120.500 -0.186 0.000 2.073 108 R HA -0.183 4.158 4.340 0.001 0.000 0.234 108 R C 2.470 178.692 176.300 -0.130 0.000 1.134 108 R CA 1.859 57.858 56.100 -0.169 0.000 0.952 108 R CB -1.908 28.261 30.300 -0.219 0.000 0.850 108 R HN 0.598 nan 8.270 nan 0.000 0.433 109 S N 0.300 115.926 115.700 -0.123 0.000 2.400 109 S HA -0.118 4.353 4.470 0.001 0.000 0.232 109 S C 2.111 176.671 174.600 -0.067 0.000 1.025 109 S CA 1.571 59.719 58.200 -0.086 0.000 0.993 109 S CB -0.263 62.894 63.200 -0.071 0.000 0.808 109 S HN 0.475 nan 8.310 nan 0.000 0.478 110 L N 1.058 122.237 121.223 -0.072 0.000 2.044 110 L HA 0.308 4.648 4.340 0.001 0.000 0.205 110 L C 0.912 177.749 176.870 -0.056 0.000 1.075 110 L CA 1.389 56.194 54.840 -0.057 0.000 0.747 110 L CB -0.454 41.570 42.059 -0.058 0.000 0.903 110 L HN 0.248 nan 8.230 nan 0.000 0.435 111 K N 0.000 120.359 120.400 -0.069 0.000 2.780 111 K HA 0.000 4.321 4.320 0.001 0.000 0.191 111 K CA 0.000 56.251 56.287 -0.060 0.000 0.838 111 K CB 0.000 32.459 32.500 -0.068 0.000 1.064 111 K HN 0.000 nan 8.250 nan 0.000 0.543