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 1trr_1_K DATA FIRST_RESID 2 DATA SEQUENCE AQQSPYSAAM AEQRHEEWLR FVDLLKNAYQ NDLHLPLLNL MLTPDEREAL DATA SEQUENCE GTRVRIVEEL LRGEMSQREL KNELGAGIAT ITRGSNSLKA APVELRQWLE DATA SEQUENCE EVLLK 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.554 177.584 -0.051 0.000 1.274 2 A CA 0.000 52.009 52.037 -0.047 0.000 0.836 2 A CB 0.000 18.979 19.000 -0.035 0.000 0.831 3 Q N 1.804 121.565 119.800 -0.065 0.000 2.507 3 Q HA 0.263 4.603 4.340 -0.000 0.000 0.317 3 Q C -0.349 175.606 176.000 -0.075 0.000 0.798 3 Q CA -0.057 55.711 55.803 -0.058 0.000 1.063 3 Q CB 1.144 29.852 28.738 -0.049 0.000 1.410 3 Q HN 1.283 nan 8.270 nan 0.000 0.386 4 Q N 1.108 120.858 119.800 -0.084 0.000 2.457 4 Q HA -0.179 4.161 4.340 -0.000 0.000 0.333 4 Q C -0.482 175.417 176.000 -0.169 0.000 1.448 4 Q CA 0.782 56.524 55.803 -0.102 0.000 0.891 4 Q CB -1.852 26.841 28.738 -0.075 0.000 1.142 4 Q HN 0.574 nan 8.270 nan 0.000 0.375 5 S N 0.569 116.136 115.700 -0.222 0.000 3.388 5 S HA -0.136 4.334 4.470 -0.000 0.000 0.134 5 S C -1.055 173.147 174.600 -0.663 0.000 0.306 5 S CA 0.192 58.131 58.200 -0.435 0.000 1.409 5 S CB -0.406 62.520 63.200 -0.456 0.000 0.732 5 S HN 0.634 nan 8.310 nan 0.000 0.223 6 P HA -0.018 nan 4.420 nan 0.000 0.234 6 P C 0.459 177.645 177.300 -0.189 0.000 1.167 6 P CA 0.301 63.246 63.100 -0.258 0.000 0.763 6 P CB -0.496 31.136 31.700 -0.113 0.000 0.835 7 Y N -1.088 119.203 120.300 -0.016 0.000 4.413 7 Y HA -0.263 4.287 4.550 0.000 0.000 0.205 7 Y C 0.722 176.612 175.900 -0.016 0.000 1.045 7 Y CA 0.572 58.661 58.100 -0.019 0.000 1.663 7 Y CB -3.256 35.194 38.460 -0.017 0.000 1.552 7 Y HN 0.149 nan 8.280 nan 0.000 0.600 8 S N -0.307 115.431 115.700 0.063 0.000 2.399 8 S HA 0.694 5.164 4.470 -0.000 0.000 0.301 8 S C 1.253 175.871 174.600 0.030 0.000 1.093 8 S CA -0.335 57.890 58.200 0.042 0.000 1.077 8 S CB 1.659 64.866 63.200 0.013 0.000 0.980 8 S HN 0.467 nan 8.310 nan 0.000 0.494 9 A N 4.307 127.146 122.820 0.032 0.000 2.139 9 A HA 0.069 4.389 4.320 -0.000 0.000 0.221 9 A C 2.291 179.884 177.584 0.015 0.000 1.159 9 A CA 1.700 53.748 52.037 0.019 0.000 0.662 9 A CB -1.336 17.673 19.000 0.014 0.000 0.796 9 A HN 1.358 nan 8.150 nan 0.000 0.463 10 A N -1.232 121.598 122.820 0.016 0.000 1.848 10 A HA -0.106 4.214 4.320 -0.000 0.000 0.217 10 A C 1.744 179.337 177.584 0.015 0.000 1.220 10 A CA 2.310 54.355 52.037 0.014 0.000 0.645 10 A CB -0.305 18.702 19.000 0.011 0.000 0.842 10 A HN 0.591 nan 8.150 nan 0.000 0.451 11 M N -0.979 118.629 119.600 0.013 0.000 2.785 11 M HA 0.535 5.015 4.480 -0.000 0.000 0.374 11 M C 1.078 177.389 176.300 0.018 0.000 1.221 11 M CA -0.299 55.011 55.300 0.017 0.000 0.912 11 M CB -0.331 32.276 32.600 0.013 0.000 1.355 11 M HN 0.385 nan 8.290 nan 0.000 0.513 12 A N -0.433 122.397 122.820 0.016 0.000 2.216 12 A HA -0.028 4.292 4.320 -0.000 0.000 0.214 12 A C 1.713 179.319 177.584 0.038 0.000 1.160 12 A CA 1.280 53.327 52.037 0.016 0.000 0.725 12 A CB -0.344 18.661 19.000 0.008 0.000 0.784 12 A HN 0.561 nan 8.150 nan 0.000 0.472 13 E N -0.788 119.440 120.200 0.046 0.000 2.086 13 E HA -0.118 4.232 4.350 -0.000 0.000 0.190 13 E C 2.135 178.799 176.600 0.108 0.000 0.975 13 E CA 1.061 57.508 56.400 0.077 0.000 0.813 13 E CB -0.205 29.529 29.700 0.058 0.000 0.768 13 E HN 0.764 nan 8.360 nan 0.000 0.457 14 Q N 1.212 121.058 119.800 0.077 0.000 1.990 14 Q HA -0.148 4.192 4.340 -0.000 0.000 0.200 14 Q C 1.784 177.841 176.000 0.095 0.000 0.980 14 Q CA 1.207 57.055 55.803 0.076 0.000 0.832 14 Q CB 0.003 28.771 28.738 0.049 0.000 0.897 14 Q HN 0.160 nan 8.270 nan 0.000 0.427 15 R N -0.187 120.361 120.500 0.080 0.000 2.417 15 R HA -0.177 4.163 4.340 -0.000 0.000 0.220 15 R C 1.722 178.110 176.300 0.148 0.000 1.128 15 R CA 1.321 57.472 56.100 0.086 0.000 1.048 15 R CB -0.621 29.707 30.300 0.047 0.000 0.835 15 R HN 0.546 nan 8.270 nan 0.000 0.483 16 H N 0.713 119.860 119.070 0.129 0.000 2.460 16 H HA 0.079 4.635 4.556 -0.000 0.000 0.297 16 H C 0.877 176.344 175.328 0.231 0.000 1.023 16 H CA 0.289 56.458 56.048 0.200 0.000 1.321 16 H CB 0.655 30.501 29.762 0.140 0.000 1.455 16 H HN 0.081 nan 8.280 nan 0.000 0.539 17 E N 0.916 121.199 120.200 0.139 0.000 2.274 17 E HA -0.088 4.262 4.350 -0.000 0.000 0.194 17 E C 1.924 178.538 176.600 0.024 0.000 0.996 17 E CA 0.708 57.119 56.400 0.019 0.000 0.840 17 E CB 0.119 29.851 29.700 0.052 0.000 0.772 17 E HN 0.617 nan 8.360 nan 0.000 0.491 18 E N -0.463 119.794 120.200 0.095 0.000 2.158 18 E HA -0.124 4.226 4.350 -0.000 0.000 0.191 18 E C 1.788 178.477 176.600 0.149 0.000 0.982 18 E CA 0.442 56.903 56.400 0.102 0.000 0.823 18 E CB -0.297 29.473 29.700 0.116 0.000 0.766 18 E HN 0.450 nan 8.360 nan 0.000 0.468 19 W N 2.188 123.501 121.300 0.021 0.000 2.381 19 W HA -0.148 4.512 4.660 -0.000 0.000 0.301 19 W C 1.511 178.069 176.519 0.066 0.000 1.205 19 W CA 0.895 58.274 57.345 0.056 0.000 1.285 19 W CB -0.169 29.317 29.460 0.044 0.000 1.133 19 W HN 0.013 nan 8.180 nan 0.000 0.521 20 L N 0.710 121.716 121.223 -0.361 0.000 2.131 20 L HA -0.182 4.158 4.340 -0.000 0.000 0.210 20 L C 2.865 179.556 176.870 -0.298 0.000 1.092 20 L CA 1.293 55.873 54.840 -0.434 0.000 0.759 20 L CB -0.891 40.991 42.059 -0.295 0.000 0.903 20 L HN -0.050 nan 8.230 nan 0.000 0.435 21 R N -0.443 119.960 120.500 -0.161 0.000 2.096 21 R HA -0.209 4.131 4.340 -0.000 0.000 0.235 21 R C 2.302 178.524 176.300 -0.131 0.000 1.127 21 R CA 1.660 57.697 56.100 -0.105 0.000 0.968 21 R CB -0.266 30.018 30.300 -0.027 0.000 0.861 21 R HN 0.223 nan 8.270 nan 0.000 0.440 22 F N 0.462 120.260 119.950 -0.253 0.000 2.113 22 F HA -0.174 4.353 4.527 -0.000 0.000 0.297 22 F C 1.889 177.482 175.800 -0.345 0.000 1.103 22 F CA 1.297 59.143 58.000 -0.256 0.000 1.248 22 F CB -0.514 38.339 39.000 -0.244 0.000 0.999 22 F HN -0.245 nan 8.300 nan 0.000 0.475 23 V N 0.677 120.187 119.914 -0.673 0.000 2.324 23 V HA -0.341 3.779 4.120 -0.000 0.000 0.250 23 V C 2.055 177.870 176.094 -0.465 0.000 1.060 23 V CA 2.376 64.282 62.300 -0.657 0.000 1.042 23 V CB -0.753 30.703 31.823 -0.613 0.000 0.650 23 V HN 0.313 nan 8.190 nan 0.000 0.450 24 D N -0.687 119.500 120.400 -0.356 0.000 2.149 24 D HA -0.085 4.555 4.640 -0.000 0.000 0.201 24 D C 1.869 178.031 176.300 -0.230 0.000 0.972 24 D CA 0.802 54.658 54.000 -0.240 0.000 0.835 24 D CB -0.201 40.495 40.800 -0.174 0.000 0.966 24 D HN 0.348 nan 8.370 nan 0.000 0.476 25 L N 0.380 121.438 121.223 -0.276 0.000 2.017 25 L HA -0.086 4.254 4.340 -0.000 0.000 0.208 25 L C 2.037 178.737 176.870 -0.283 0.000 1.073 25 L CA 1.241 55.940 54.840 -0.235 0.000 0.745 25 L CB -0.593 41.340 42.059 -0.210 0.000 0.894 25 L HN 0.015 nan 8.230 nan 0.000 0.432 26 L N 0.033 120.963 121.223 -0.487 0.000 2.042 26 L HA -0.245 4.095 4.340 -0.000 0.000 0.210 26 L C 2.572 179.354 176.870 -0.147 0.000 1.076 26 L CA 2.201 56.798 54.840 -0.405 0.000 0.749 26 L CB -0.876 40.813 42.059 -0.617 0.000 0.893 26 L HN 0.428 nan 8.230 nan 0.000 0.432 27 K N -0.588 119.734 120.400 -0.129 0.000 2.020 27 K HA -0.267 4.053 4.320 -0.000 0.000 0.212 27 K C 1.949 178.551 176.600 0.004 0.000 1.050 27 K CA 2.164 58.437 56.287 -0.024 0.000 0.929 27 K CB -0.190 32.255 32.500 -0.091 0.000 0.714 27 K HN 0.362 nan 8.250 nan 0.000 0.443 28 N N 0.280 118.949 118.700 -0.052 0.000 2.120 28 N HA -0.127 4.613 4.740 -0.000 0.000 0.188 28 N C 1.582 177.083 175.510 -0.014 0.000 1.024 28 N CA 1.484 54.514 53.050 -0.033 0.000 0.852 28 N CB -0.429 38.025 38.487 -0.055 0.000 1.003 28 N HN 0.378 nan 8.380 nan 0.000 0.424 29 A N -0.039 122.748 122.820 -0.054 0.000 1.892 29 A HA -0.212 4.108 4.320 -0.000 0.000 0.218 29 A C 1.918 179.513 177.584 0.017 0.000 1.188 29 A CA 1.362 53.363 52.037 -0.060 0.000 0.631 29 A CB -1.149 17.766 19.000 -0.141 0.000 0.822 29 A HN 0.361 nan 8.150 nan 0.000 0.447 30 Y N 0.302 120.624 120.300 0.038 0.000 2.165 30 Y HA -0.244 4.306 4.550 0.000 0.000 0.286 30 Y C 2.777 178.704 175.900 0.044 0.000 1.155 30 Y CA 1.995 60.092 58.100 -0.006 0.000 1.164 30 Y CB -0.350 38.003 38.460 -0.178 0.000 0.978 30 Y HN 0.451 nan 8.280 nan 0.000 0.513 31 Q N -0.665 119.228 119.800 0.154 0.000 2.291 31 Q HA -0.118 4.222 4.340 -0.000 0.000 0.205 31 Q C 1.032 177.076 176.000 0.073 0.000 0.970 31 Q CA 0.968 56.824 55.803 0.090 0.000 0.876 31 Q CB -0.092 28.672 28.738 0.044 0.000 0.935 31 Q HN 0.566 nan 8.270 nan 0.000 0.455 32 N N 0.365 119.106 118.700 0.068 0.000 2.203 32 N HA -0.019 4.721 4.740 -0.000 0.000 0.207 32 N C -0.566 174.969 175.510 0.043 0.000 1.130 32 N CA 0.152 53.225 53.050 0.039 0.000 0.861 32 N CB 0.742 39.234 38.487 0.007 0.000 1.005 32 N HN 0.092 nan 8.380 nan 0.000 0.507 33 D N 0.519 120.988 120.400 0.114 0.000 2.945 33 D HA -0.160 4.480 4.640 -0.000 0.000 0.225 33 D C 0.249 176.461 176.300 -0.147 0.000 1.158 33 D CA 0.509 54.552 54.000 0.073 0.000 0.805 33 D CB -1.058 39.765 40.800 0.038 0.000 1.098 33 D HN 0.345 nan 8.370 nan 0.000 0.426 34 L N 0.086 121.240 121.223 -0.116 0.000 2.910 34 L HA 0.124 4.464 4.340 -0.000 0.000 0.252 34 L C 1.894 178.628 176.870 -0.227 0.000 1.195 34 L CA -0.332 54.402 54.840 -0.178 0.000 1.003 34 L CB 0.032 42.036 42.059 -0.092 0.000 1.328 34 L HN 0.180 nan 8.230 nan 0.000 0.540 35 H N -2.559 116.357 119.070 -0.258 0.000 2.389 35 H HA -0.109 4.447 4.556 -0.000 0.000 0.299 35 H C 2.053 177.232 175.328 -0.247 0.000 1.081 35 H CA 0.770 56.565 56.048 -0.420 0.000 1.345 35 H CB -0.023 29.150 29.762 -0.982 0.000 1.393 35 H HN 0.089 nan 8.280 nan 0.000 0.520 36 L N 1.527 122.468 121.223 -0.470 0.000 1.994 36 L HA -0.045 4.295 4.340 -0.000 0.000 0.208 36 L C -0.455 176.346 176.870 -0.116 0.000 1.071 36 L CA 1.575 56.294 54.840 -0.202 0.000 0.745 36 L CB -1.294 40.628 42.059 -0.229 0.000 0.892 36 L HN 0.331 nan 8.230 nan 0.000 0.431 37 P HA -0.144 nan 4.420 nan 0.000 0.221 37 P C 2.036 179.311 177.300 -0.042 0.000 1.150 37 P CA 0.901 63.959 63.100 -0.071 0.000 0.800 37 P CB 0.045 31.701 31.700 -0.073 0.000 0.787 38 L N -0.247 120.943 121.223 -0.055 0.000 2.046 38 L HA -0.087 4.253 4.340 -0.000 0.000 0.208 38 L C 2.382 179.279 176.870 0.045 0.000 1.077 38 L CA 1.676 56.509 54.840 -0.011 0.000 0.747 38 L CB -1.323 40.710 42.059 -0.042 0.000 0.896 38 L HN -0.187 nan 8.230 nan 0.000 0.432 39 L N -0.527 120.718 121.223 0.037 0.000 2.291 39 L HA -0.095 4.245 4.340 -0.000 0.000 0.214 39 L C 1.919 178.829 176.870 0.065 0.000 1.120 39 L CA 0.393 55.288 54.840 0.092 0.000 0.799 39 L CB -0.597 41.520 42.059 0.096 0.000 0.925 39 L HN 0.339 nan 8.230 nan 0.000 0.446 40 N N -0.158 118.561 118.700 0.032 0.000 2.376 40 N HA -0.088 4.652 4.740 -0.000 0.000 0.177 40 N C 1.677 177.202 175.510 0.025 0.000 1.024 40 N CA 0.722 53.786 53.050 0.024 0.000 0.893 40 N CB 0.067 38.557 38.487 0.006 0.000 0.980 40 N HN 0.180 nan 8.380 nan 0.000 0.439 41 L N 0.254 121.494 121.223 0.029 0.000 2.095 41 L HA 0.124 4.464 4.340 -0.000 0.000 0.204 41 L C 1.796 178.691 176.870 0.041 0.000 1.080 41 L CA 1.402 56.260 54.840 0.029 0.000 0.759 41 L CB -0.330 41.745 42.059 0.027 0.000 0.914 41 L HN -0.017 nan 8.230 nan 0.000 0.439 42 M N -0.585 119.056 119.600 0.069 0.000 2.288 42 M HA 0.105 4.585 4.480 -0.000 0.000 0.266 42 M C 0.747 177.059 176.300 0.020 0.000 1.072 42 M CA 0.828 56.169 55.300 0.068 0.000 1.132 42 M CB -0.660 32.043 32.600 0.173 0.000 1.386 42 M HN 0.107 nan 8.290 nan 0.000 0.432 43 L N 0.069 121.313 121.223 0.036 0.000 2.334 43 L HA 0.366 4.706 4.340 -0.000 0.000 0.270 43 L C 0.746 177.626 176.870 0.017 0.000 1.018 43 L CA -0.787 54.065 54.840 0.019 0.000 0.811 43 L CB 1.688 43.772 42.059 0.042 0.000 1.271 43 L HN 0.129 nan 8.230 nan 0.000 0.443 44 T N -2.739 111.821 114.554 0.010 0.000 2.881 44 T HA 0.321 4.671 4.350 -0.000 0.000 0.278 44 T C -2.059 172.650 174.700 0.016 0.000 0.982 44 T CA -1.738 60.368 62.100 0.010 0.000 0.989 44 T CB 1.515 70.385 68.868 0.004 0.000 1.058 44 T HN 0.298 nan 8.240 nan 0.000 0.529 45 P HA -0.043 nan 4.420 nan 0.000 0.215 45 P C 1.000 178.310 177.300 0.017 0.000 1.153 45 P CA 1.075 64.185 63.100 0.016 0.000 0.853 45 P CB -0.049 31.658 31.700 0.012 0.000 0.788 46 D N -0.804 119.603 120.400 0.013 0.000 2.144 46 D HA -0.161 4.479 4.640 -0.000 0.000 0.199 46 D C 1.816 178.125 176.300 0.016 0.000 0.984 46 D CA 1.017 55.024 54.000 0.012 0.000 0.834 46 D CB -0.134 40.671 40.800 0.008 0.000 0.955 46 D HN 0.212 nan 8.370 nan 0.000 0.465 47 E N -0.284 119.925 120.200 0.016 0.000 2.072 47 E HA -0.115 4.235 4.350 -0.000 0.000 0.191 47 E C 2.317 178.938 176.600 0.034 0.000 0.985 47 E CA 0.520 56.933 56.400 0.021 0.000 0.801 47 E CB 0.055 29.764 29.700 0.015 0.000 0.750 47 E HN 0.244 nan 8.360 nan 0.000 0.452 48 R N 1.014 121.537 120.500 0.038 0.000 2.083 48 R HA -0.159 4.181 4.340 -0.000 0.000 0.237 48 R C 2.247 178.573 176.300 0.044 0.000 1.137 48 R CA 1.475 57.605 56.100 0.049 0.000 0.951 48 R CB -0.230 30.098 30.300 0.048 0.000 0.851 48 R HN 0.250 nan 8.270 nan 0.000 0.434 49 E N 0.565 120.785 120.200 0.033 0.000 2.051 49 E HA -0.181 4.169 4.350 -0.000 0.000 0.192 49 E C 2.106 178.723 176.600 0.029 0.000 0.991 49 E CA 1.185 57.602 56.400 0.029 0.000 0.799 49 E CB -0.174 29.539 29.700 0.022 0.000 0.748 49 E HN 0.357 nan 8.360 nan 0.000 0.449 50 A N 1.205 124.041 122.820 0.026 0.000 1.917 50 A HA -0.196 4.124 4.320 -0.000 0.000 0.219 50 A C 2.198 179.801 177.584 0.032 0.000 1.182 50 A CA 1.245 53.297 52.037 0.025 0.000 0.633 50 A CB -0.694 18.318 19.000 0.020 0.000 0.819 50 A HN 0.154 nan 8.150 nan 0.000 0.448 51 L N -0.877 120.372 121.223 0.042 0.000 2.141 51 L HA -0.096 4.244 4.340 -0.000 0.000 0.209 51 L C 2.794 179.697 176.870 0.054 0.000 1.094 51 L CA 0.855 55.728 54.840 0.055 0.000 0.763 51 L CB -0.652 41.451 42.059 0.073 0.000 0.908 51 L HN 0.503 nan 8.230 nan 0.000 0.437 52 G N -0.783 108.045 108.800 0.047 0.000 2.433 52 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.216 52 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.216 52 G C 1.569 176.490 174.900 0.035 0.000 1.186 52 G CA 1.278 46.403 45.100 0.043 0.000 0.779 52 G HN 0.256 nan 8.290 nan 0.000 0.543 53 T N 0.702 115.274 114.554 0.029 0.000 2.788 53 T HA -0.089 4.261 4.350 -0.000 0.000 0.268 53 T C 2.494 177.209 174.700 0.025 0.000 1.044 53 T CA 1.201 63.315 62.100 0.024 0.000 1.139 53 T CB -0.144 68.736 68.868 0.020 0.000 0.867 53 T HN 0.285 nan 8.240 nan 0.000 0.454 54 R N 0.826 121.344 120.500 0.030 0.000 2.096 54 R HA -0.062 4.278 4.340 -0.000 0.000 0.235 54 R C 2.710 179.031 176.300 0.035 0.000 1.127 54 R CA 1.491 57.611 56.100 0.032 0.000 0.968 54 R CB -0.881 29.442 30.300 0.038 0.000 0.861 54 R HN 0.468 nan 8.270 nan 0.000 0.440 55 V N -0.594 119.344 119.914 0.040 0.000 2.343 55 V HA -0.166 3.954 4.120 -0.000 0.000 0.247 55 V C 2.183 178.291 176.094 0.023 0.000 1.051 55 V CA 1.340 63.662 62.300 0.037 0.000 1.036 55 V CB -0.497 31.352 31.823 0.042 0.000 0.654 55 V HN 0.120 nan 8.190 nan 0.000 0.451 56 R N 0.372 120.884 120.500 0.020 0.000 2.073 56 R HA 0.039 4.379 4.340 -0.000 0.000 0.234 56 R C 2.340 178.646 176.300 0.010 0.000 1.134 56 R CA 2.091 58.198 56.100 0.012 0.000 0.952 56 R CB -0.850 29.457 30.300 0.012 0.000 0.850 56 R HN 0.575 nan 8.270 nan 0.000 0.433 57 I N 0.251 120.829 120.570 0.014 0.000 2.127 57 I HA -0.281 3.889 4.170 -0.000 0.000 0.241 57 I C 2.430 178.554 176.117 0.012 0.000 1.075 57 I CA 1.245 62.553 61.300 0.012 0.000 1.334 57 I CB -0.356 37.653 38.000 0.015 0.000 1.040 57 I HN -0.086 nan 8.210 nan 0.000 0.405 58 V N 0.974 120.899 119.914 0.017 0.000 2.332 58 V HA -0.325 3.795 4.120 -0.000 0.000 0.248 58 V C 2.515 178.613 176.094 0.008 0.000 1.055 58 V CA 2.334 64.645 62.300 0.019 0.000 1.038 58 V CB -0.727 31.116 31.823 0.032 0.000 0.651 58 V HN 0.566 nan 8.190 nan 0.000 0.450 59 E N 0.112 120.313 120.200 0.001 0.000 2.023 59 E HA -0.275 4.075 4.350 -0.000 0.000 0.196 59 E C 2.114 178.707 176.600 -0.012 0.000 1.003 59 E CA 1.678 58.070 56.400 -0.014 0.000 0.809 59 E CB -0.215 29.474 29.700 -0.018 0.000 0.755 59 E HN 0.595 nan 8.360 nan 0.000 0.449 60 E N 0.664 120.860 120.200 -0.006 0.000 2.153 60 E HA -0.165 4.185 4.350 -0.000 0.000 0.194 60 E C 2.368 178.966 176.600 -0.003 0.000 0.988 60 E CA 0.743 57.140 56.400 -0.005 0.000 0.811 60 E CB -0.212 29.487 29.700 -0.002 0.000 0.746 60 E HN 0.443 nan 8.360 nan 0.000 0.466 61 L N 0.288 121.511 121.223 0.000 0.000 2.056 61 L HA -0.138 4.202 4.340 -0.000 0.000 0.207 61 L C 2.572 179.442 176.870 0.000 0.000 1.078 61 L CA 0.726 55.567 54.840 0.002 0.000 0.749 61 L CB -0.328 41.735 42.059 0.006 0.000 0.901 61 L HN 0.115 nan 8.230 nan 0.000 0.433 62 L N -0.723 120.499 121.223 -0.002 0.000 2.056 62 L HA -0.214 4.126 4.340 -0.000 0.000 0.207 62 L C 2.765 179.629 176.870 -0.010 0.000 1.078 62 L CA 1.082 55.919 54.840 -0.004 0.000 0.749 62 L CB -0.452 41.601 42.059 -0.010 0.000 0.901 62 L HN 0.228 nan 8.230 nan 0.000 0.433 63 R N 0.541 121.033 120.500 -0.013 0.000 2.105 63 R HA -0.138 4.202 4.340 -0.000 0.000 0.239 63 R C 1.333 177.627 176.300 -0.010 0.000 1.135 63 R CA 1.145 57.236 56.100 -0.015 0.000 0.967 63 R CB -0.432 29.859 30.300 -0.015 0.000 0.861 63 R HN 0.435 nan 8.270 nan 0.000 0.442 64 G N 0.404 109.200 108.800 -0.006 0.000 2.321 64 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.287 64 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.287 64 G C 0.340 175.238 174.900 -0.004 0.000 1.018 64 G CA 0.825 45.923 45.100 -0.004 0.000 0.855 64 G HN 0.588 nan 8.290 nan 0.000 0.507 65 E N -0.885 119.312 120.200 -0.005 0.000 2.474 65 E HA 0.291 4.641 4.350 -0.000 0.000 0.195 65 E C 1.317 177.915 176.600 -0.004 0.000 1.039 65 E CA 0.331 56.728 56.400 -0.005 0.000 0.881 65 E CB -0.004 29.692 29.700 -0.007 0.000 0.970 65 E HN 0.820 nan 8.360 nan 0.000 0.486 66 M N -0.437 119.162 119.600 -0.003 0.000 2.484 66 M HA 0.426 4.906 4.480 -0.000 0.000 0.289 66 M C -0.066 176.234 176.300 -0.001 0.000 1.206 66 M CA -1.098 54.201 55.300 -0.002 0.000 0.892 66 M CB 1.816 34.415 32.600 -0.001 0.000 1.712 66 M HN -0.204 nan 8.290 nan 0.000 0.462 67 S N 0.843 116.543 115.700 -0.000 0.000 2.587 67 S HA 0.114 4.584 4.470 -0.000 0.000 0.260 67 S C 0.565 175.166 174.600 0.001 0.000 1.353 67 S CA -0.207 57.993 58.200 0.000 0.000 0.995 67 S CB 0.745 63.945 63.200 0.000 0.000 0.912 67 S HN 0.903 nan 8.310 nan 0.000 0.568 68 Q N -0.132 119.669 119.800 0.001 0.000 2.230 68 Q HA -0.019 4.321 4.340 -0.000 0.000 0.202 68 Q C 2.208 178.209 176.000 0.002 0.000 0.963 68 Q CA 0.876 56.681 55.803 0.002 0.000 0.866 68 Q CB -0.114 28.626 28.738 0.002 0.000 0.931 68 Q HN 0.594 nan 8.270 nan 0.000 0.452 69 R N 0.772 121.273 120.500 0.002 0.000 2.115 69 R HA -0.089 4.251 4.340 -0.000 0.000 0.230 69 R C 1.718 178.019 176.300 0.002 0.000 1.111 69 R CA 1.191 57.292 56.100 0.002 0.000 0.976 69 R CB 0.062 30.363 30.300 0.001 0.000 0.870 69 R HN 0.307 nan 8.270 nan 0.000 0.445 70 E N -0.067 120.134 120.200 0.001 0.000 2.046 70 E HA -0.152 4.198 4.350 -0.000 0.000 0.190 70 E C 1.895 178.496 176.600 0.002 0.000 0.982 70 E CA 0.802 57.203 56.400 0.001 0.000 0.800 70 E CB -0.152 29.548 29.700 0.001 0.000 0.756 70 E HN 0.234 nan 8.360 nan 0.000 0.449 71 L N 1.653 122.877 121.223 0.002 0.000 2.013 71 L HA -0.270 4.070 4.340 -0.000 0.000 0.212 71 L C 2.707 179.580 176.870 0.004 0.000 1.073 71 L CA 1.641 56.482 54.840 0.003 0.000 0.753 71 L CB -0.336 41.725 42.059 0.003 0.000 0.890 71 L HN 0.125 nan 8.230 nan 0.000 0.432 72 K N -0.423 119.979 120.400 0.003 0.000 2.103 72 K HA -0.225 4.095 4.320 -0.000 0.000 0.207 72 K C 1.651 178.254 176.600 0.004 0.000 1.048 72 K CA 1.750 58.039 56.287 0.004 0.000 0.930 72 K CB -0.192 32.310 32.500 0.003 0.000 0.716 72 K HN 0.409 nan 8.250 nan 0.000 0.444 73 N N 1.010 119.712 118.700 0.003 0.000 2.250 73 N HA -0.117 4.623 4.740 -0.000 0.000 0.181 73 N C 1.680 177.192 175.510 0.003 0.000 1.017 73 N CA 0.846 53.898 53.050 0.003 0.000 0.866 73 N CB 0.013 38.501 38.487 0.002 0.000 0.985 73 N HN 0.380 nan 8.380 nan 0.000 0.429 74 E N 0.398 120.600 120.200 0.003 0.000 2.051 74 E HA -0.127 4.223 4.350 -0.000 0.000 0.192 74 E C 1.213 177.816 176.600 0.005 0.000 0.991 74 E CA 0.913 57.315 56.400 0.003 0.000 0.799 74 E CB 0.176 29.877 29.700 0.003 0.000 0.748 74 E HN 0.099 nan 8.360 nan 0.000 0.449 75 L N -0.689 120.537 121.223 0.005 0.000 2.509 75 L HA 0.147 4.487 4.340 -0.000 0.000 0.222 75 L C 1.468 178.342 176.870 0.007 0.000 1.123 75 L CA 1.131 55.975 54.840 0.007 0.000 0.856 75 L CB -0.204 41.860 42.059 0.008 0.000 0.985 75 L HN 0.284 nan 8.230 nan 0.000 0.456 76 G N -0.519 108.284 108.800 0.006 0.000 2.221 76 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.265 76 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.265 76 G C 0.451 175.355 174.900 0.006 0.000 1.041 76 G CA 0.314 45.417 45.100 0.005 0.000 0.807 76 G HN 0.661 nan 8.290 nan 0.000 0.502 77 A N -0.735 122.089 122.820 0.006 0.000 2.256 77 A HA 0.946 5.266 4.320 -0.000 0.000 0.318 77 A C 1.009 178.596 177.584 0.005 0.000 1.103 77 A CA 0.386 52.426 52.037 0.006 0.000 0.860 77 A CB 0.951 19.955 19.000 0.007 0.000 1.182 77 A HN 1.701 nan 8.150 nan 0.000 0.501 78 G N -1.049 107.754 108.800 0.005 0.000 2.504 78 G HA2 0.427 4.387 3.960 -0.000 0.000 0.288 78 G HA3 0.427 4.387 3.960 -0.000 0.000 0.288 78 G C 0.550 175.452 174.900 0.004 0.000 1.182 78 G CA -0.211 44.891 45.100 0.004 0.000 0.894 78 G HN 0.705 nan 8.290 nan 0.000 0.521 79 I N 1.304 121.876 120.570 0.003 0.000 2.546 79 I HA -0.004 4.166 4.170 -0.000 0.000 0.255 79 I C 2.727 178.846 176.117 0.003 0.000 1.163 79 I CA 1.577 62.879 61.300 0.003 0.000 1.457 79 I CB -0.066 37.935 38.000 0.002 0.000 1.092 79 I HN 0.490 nan 8.210 nan 0.000 0.434 80 A N -0.562 122.259 122.820 0.003 0.000 1.940 80 A HA -0.243 4.077 4.320 -0.000 0.000 0.219 80 A C 2.316 179.903 177.584 0.004 0.000 1.176 80 A CA 2.512 54.550 52.037 0.003 0.000 0.631 80 A CB -1.388 17.614 19.000 0.002 0.000 0.814 80 A HN 0.463 nan 8.150 nan 0.000 0.446 81 T N -0.271 114.286 114.554 0.005 0.000 2.867 81 T HA -0.049 4.301 4.350 -0.000 0.000 0.268 81 T C 1.650 176.355 174.700 0.007 0.000 1.057 81 T CA 1.436 63.539 62.100 0.006 0.000 1.136 81 T CB -0.272 68.600 68.868 0.007 0.000 0.874 81 T HN 0.343 nan 8.240 nan 0.000 0.466 82 I N 1.319 121.893 120.570 0.006 0.000 2.333 82 I HA -0.079 4.091 4.170 -0.000 0.000 0.246 82 I C 2.643 178.764 176.117 0.007 0.000 1.106 82 I CA 1.171 62.475 61.300 0.007 0.000 1.411 82 I CB -0.663 37.341 38.000 0.006 0.000 1.082 82 I HN 0.158 nan 8.210 nan 0.000 0.420 83 T N 0.329 114.886 114.554 0.005 0.000 2.720 83 T HA -0.192 4.158 4.350 -0.000 0.000 0.268 83 T C 2.092 176.795 174.700 0.005 0.000 1.037 83 T CA 1.298 63.400 62.100 0.004 0.000 1.144 83 T CB -0.247 68.622 68.868 0.002 0.000 0.864 83 T HN 0.263 nan 8.240 nan 0.000 0.444 84 R N 0.381 120.884 120.500 0.005 0.000 2.091 84 R HA -0.061 4.279 4.340 -0.000 0.000 0.238 84 R C 2.898 179.203 176.300 0.008 0.000 1.136 84 R CA 1.416 57.519 56.100 0.005 0.000 0.959 84 R CB -0.752 29.551 30.300 0.005 0.000 0.856 84 R HN 0.468 nan 8.270 nan 0.000 0.437 85 G N -0.223 108.583 108.800 0.011 0.000 2.404 85 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.215 85 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.215 85 G C 1.417 176.326 174.900 0.015 0.000 1.174 85 G CA 0.840 45.949 45.100 0.015 0.000 0.780 85 G HN 0.319 nan 8.290 nan 0.000 0.537 86 S N 0.779 116.486 115.700 0.011 0.000 2.353 86 S HA -0.171 4.299 4.470 -0.000 0.000 0.222 86 S C 2.377 176.983 174.600 0.010 0.000 1.035 86 S CA 1.793 59.999 58.200 0.010 0.000 1.025 86 S CB -0.372 62.832 63.200 0.007 0.000 0.902 86 S HN 0.382 nan 8.310 nan 0.000 0.440 87 N N 1.045 119.749 118.700 0.007 0.000 2.188 87 N HA 0.028 4.768 4.740 -0.000 0.000 0.184 87 N C 1.931 177.446 175.510 0.008 0.000 1.018 87 N CA 1.276 54.329 53.050 0.006 0.000 0.858 87 N CB -0.740 37.749 38.487 0.002 0.000 0.989 87 N HN 0.355 nan 8.380 nan 0.000 0.426 88 S N 0.853 116.560 115.700 0.011 0.000 2.383 88 S HA -0.037 4.433 4.470 -0.000 0.000 0.227 88 S C 1.825 176.438 174.600 0.022 0.000 1.026 88 S CA 0.384 58.593 58.200 0.015 0.000 0.981 88 S CB -0.161 63.049 63.200 0.018 0.000 0.818 88 S HN 0.142 nan 8.310 nan 0.000 0.472 89 L N 1.904 123.140 121.223 0.023 0.000 2.141 89 L HA 0.027 4.367 4.340 -0.000 0.000 0.209 89 L C 1.988 178.873 176.870 0.025 0.000 1.094 89 L CA 1.647 56.504 54.840 0.029 0.000 0.763 89 L CB -0.573 41.501 42.059 0.026 0.000 0.908 89 L HN 0.160 nan 8.230 nan 0.000 0.437 90 K N -1.053 119.358 120.400 0.018 0.000 2.097 90 K HA -0.094 4.226 4.320 -0.000 0.000 0.206 90 K C 1.866 178.475 176.600 0.016 0.000 1.049 90 K CA 1.321 57.617 56.287 0.015 0.000 0.933 90 K CB -0.237 32.269 32.500 0.010 0.000 0.717 90 K HN 0.373 nan 8.250 nan 0.000 0.442 91 A N 1.098 123.927 122.820 0.016 0.000 2.169 91 A HA 0.240 4.560 4.320 -0.000 0.000 0.212 91 A C 0.935 178.532 177.584 0.022 0.000 1.153 91 A CA 0.239 52.285 52.037 0.015 0.000 0.756 91 A CB -0.105 18.901 19.000 0.010 0.000 0.813 91 A HN 0.271 nan 8.150 nan 0.000 0.471 92 A N 0.935 123.773 122.820 0.030 0.000 2.483 92 A HA 0.490 4.810 4.320 -0.000 0.000 0.238 92 A C -2.309 175.298 177.584 0.038 0.000 1.070 92 A CA -0.862 51.199 52.037 0.040 0.000 0.770 92 A CB -0.426 18.606 19.000 0.053 0.000 1.008 92 A HN 0.250 nan 8.150 nan 0.000 0.497 93 P HA 0.174 nan 4.420 nan 0.000 0.272 93 P C 1.109 178.434 177.300 0.041 0.000 1.223 93 P CA -0.493 62.627 63.100 0.032 0.000 0.784 93 P CB 0.592 32.308 31.700 0.026 0.000 0.923 94 V N 1.880 121.815 119.914 0.035 0.000 2.278 94 V HA -0.303 3.817 4.120 -0.000 0.000 0.251 94 V C 1.950 178.078 176.094 0.056 0.000 1.062 94 V CA 2.089 64.413 62.300 0.040 0.000 1.038 94 V CB -1.068 30.773 31.823 0.030 0.000 0.646 94 V HN 0.595 nan 8.190 nan 0.000 0.447 95 E N -0.108 120.121 120.200 0.049 0.000 2.070 95 E HA -0.244 4.106 4.350 -0.000 0.000 0.197 95 E C 1.888 178.554 176.600 0.109 0.000 1.004 95 E CA 1.361 57.797 56.400 0.060 0.000 0.805 95 E CB -0.625 29.085 29.700 0.018 0.000 0.744 95 E HN 0.497 nan 8.360 nan 0.000 0.451 96 L N 0.724 122.005 121.223 0.097 0.000 2.027 96 L HA -0.106 4.234 4.340 -0.000 0.000 0.206 96 L C 2.086 179.087 176.870 0.218 0.000 1.074 96 L CA 1.747 56.685 54.840 0.163 0.000 0.745 96 L CB -0.191 41.934 42.059 0.109 0.000 0.898 96 L HN -0.040 nan 8.230 nan 0.000 0.433 97 R N -0.379 120.201 120.500 0.133 0.000 2.083 97 R HA -0.226 4.114 4.340 -0.000 0.000 0.237 97 R C 2.197 178.557 176.300 0.100 0.000 1.137 97 R CA 2.021 58.183 56.100 0.103 0.000 0.951 97 R CB -0.533 29.806 30.300 0.066 0.000 0.851 97 R HN 0.719 nan 8.270 nan 0.000 0.434 98 Q N -0.785 119.080 119.800 0.110 0.000 2.230 98 Q HA -0.175 4.165 4.340 -0.000 0.000 0.202 98 Q C 1.884 177.959 176.000 0.126 0.000 0.963 98 Q CA 1.151 57.009 55.803 0.092 0.000 0.866 98 Q CB -0.455 28.329 28.738 0.078 0.000 0.931 98 Q HN 0.462 nan 8.270 nan 0.000 0.452 99 W N 1.748 123.048 121.300 -0.001 0.000 2.409 99 W HA 0.035 4.695 4.660 -0.000 0.000 0.299 99 W C 1.540 178.056 176.519 -0.004 0.000 1.203 99 W CA 0.927 58.269 57.345 -0.004 0.000 1.298 99 W CB -0.090 29.367 29.460 -0.006 0.000 1.127 99 W HN 0.041 nan 8.180 nan 0.000 0.528 100 L N 0.715 121.953 121.223 0.025 0.000 2.042 100 L HA -0.228 4.112 4.340 -0.000 0.000 0.210 100 L C 2.253 178.993 176.870 -0.218 0.000 1.076 100 L CA 1.843 56.565 54.840 -0.196 0.000 0.749 100 L CB -0.946 41.125 42.059 0.020 0.000 0.893 100 L HN 0.015 nan 8.230 nan 0.000 0.432 101 E N -0.378 119.759 120.200 -0.105 0.000 2.463 101 E HA -0.184 4.166 4.350 -0.000 0.000 0.201 101 E C 1.657 178.179 176.600 -0.129 0.000 1.045 101 E CA 0.622 56.968 56.400 -0.091 0.000 0.872 101 E CB 0.122 29.799 29.700 -0.038 0.000 0.797 101 E HN 0.604 nan 8.360 nan 0.000 0.538 102 E N -0.148 119.928 120.200 -0.208 0.000 2.075 102 E HA -0.084 4.266 4.350 -0.000 0.000 0.193 102 E C 2.401 178.831 176.600 -0.284 0.000 0.950 102 E CA 0.845 57.120 56.400 -0.208 0.000 0.859 102 E CB -0.056 29.525 29.700 -0.198 0.000 0.846 102 E HN 0.161 nan 8.360 nan 0.000 0.467 103 V N 0.442 120.054 119.914 -0.502 0.000 2.287 103 V HA -0.197 3.923 4.120 -0.000 0.000 0.248 103 V C 2.076 177.984 176.094 -0.309 0.000 1.053 103 V CA 1.596 63.617 62.300 -0.466 0.000 1.027 103 V CB -0.745 30.622 31.823 -0.760 0.000 0.646 103 V HN 0.189 nan 8.190 nan 0.000 0.447 104 L N -0.794 120.244 121.223 -0.308 0.000 2.552 104 L HA 0.184 4.524 4.340 -0.000 0.000 0.227 104 L C 1.443 178.239 176.870 -0.123 0.000 1.146 104 L CA 0.538 55.269 54.840 -0.181 0.000 0.858 104 L CB -0.114 41.855 42.059 -0.150 0.000 0.969 104 L HN 0.387 nan 8.230 nan 0.000 0.451 105 L N -1.428 119.719 121.223 -0.126 0.000 2.931 105 L HA 0.668 5.008 4.340 -0.000 0.000 0.225 105 L C -0.015 176.811 176.870 -0.072 0.000 1.998 105 L CA -0.443 54.346 54.840 -0.084 0.000 2.541 105 L CB 0.154 42.170 42.059 -0.071 0.000 2.490 105 L HN -0.257 nan 8.230 nan 0.000 0.610 106 K N 0.000 120.365 120.400 -0.059 0.000 2.780 106 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 106 K CA 0.000 nan 56.287 nan 0.000 0.838 106 K CB 0.000 nan 32.500 nan 0.000 1.064 106 K HN 0.000 nan 8.250 nan 0.000 0.543