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 1e8o_1_A DATA FIRST_RESID 2 DATA SEQUENCE PQYQTWEEFS RAAEKLYLAD PMKARVVLKY RHSDGNLCVK VTDDLVCLVY DATA SEQUENCE KTDQAQDVKK IEKFHSQLMR LMVA 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 P HA 0.000 nan 4.420 nan 0.000 0.000 2 P C 0.000 177.272 177.300 -0.047 0.000 0.000 2 P CA 0.000 63.059 63.100 -0.068 0.000 0.000 2 P CB 0.000 31.579 31.700 -0.201 0.000 0.000 3 Q N 0.034 119.757 119.800 -0.128 0.000 2.248 3 Q HA 0.590 4.930 4.340 0.001 0.000 0.263 3 Q C -1.360 174.549 176.000 -0.152 0.000 1.007 3 Q CA -0.608 55.183 55.803 -0.021 0.000 0.877 3 Q CB 1.370 30.097 28.738 -0.018 0.000 1.315 3 Q HN 0.427 nan 8.270 nan 0.000 0.454 4 Y N 0.340 120.647 120.300 0.013 0.000 2.485 4 Y HA 0.221 4.772 4.550 0.001 0.000 0.345 4 Y C 0.381 176.364 175.900 0.138 0.000 0.998 4 Y CA -0.729 57.405 58.100 0.057 0.000 1.059 4 Y CB 1.889 40.377 38.460 0.046 0.000 1.234 4 Y HN 0.581 nan 8.280 nan 0.000 0.461 5 Q N 0.723 120.675 119.800 0.254 0.000 2.356 5 Q HA 0.108 4.449 4.340 0.001 0.000 0.205 5 Q C 0.089 176.257 176.000 0.280 0.000 0.901 5 Q CA 0.306 56.248 55.803 0.231 0.000 0.938 5 Q CB 0.487 29.300 28.738 0.125 0.000 1.081 5 Q HN 0.739 nan 8.270 nan 0.000 0.517 6 T N -3.988 110.710 114.554 0.239 0.000 2.952 6 T HA 0.181 4.531 4.350 0.001 0.000 0.305 6 T C 0.030 174.717 174.700 -0.022 0.000 1.064 6 T CA -0.852 61.346 62.100 0.163 0.000 1.008 6 T CB 0.999 69.939 68.868 0.119 0.000 1.078 6 T HN 0.285 nan 8.240 nan 0.000 0.459 7 W N 2.683 123.799 121.300 -0.307 0.000 2.350 7 W HA -0.158 4.502 4.660 0.001 0.000 0.289 7 W C 1.426 177.806 176.519 -0.232 0.000 1.215 7 W CA 2.007 59.069 57.345 -0.472 0.000 1.236 7 W CB 0.007 29.276 29.460 -0.318 0.000 1.130 7 W HN 0.996 nan 8.180 nan 0.000 0.541 8 E N 0.891 121.036 120.200 -0.092 0.000 2.021 8 E HA -0.279 4.072 4.350 0.001 0.000 0.200 8 E C 2.015 178.461 176.600 -0.257 0.000 1.015 8 E CA 2.420 58.740 56.400 -0.133 0.000 0.824 8 E CB -0.574 29.120 29.700 -0.010 0.000 0.762 8 E HN 0.063 nan 8.360 nan 0.000 0.454 9 E N 0.010 120.115 120.200 -0.158 0.000 2.013 9 E HA -0.216 4.134 4.350 0.001 0.000 0.202 9 E C 2.020 178.372 176.600 -0.414 0.000 1.018 9 E CA 1.337 57.649 56.400 -0.146 0.000 0.834 9 E CB -1.015 28.744 29.700 0.099 0.000 0.770 9 E HN 0.395 nan 8.360 nan 0.000 0.459 10 F N 2.006 121.485 119.950 -0.786 0.000 2.141 10 F HA -0.309 4.218 4.527 0.001 0.000 0.300 10 F C 2.609 177.820 175.800 -0.981 0.000 1.079 10 F CA 1.872 59.164 58.000 -1.180 0.000 1.264 10 F CB -0.672 37.691 39.000 -1.062 0.000 1.011 10 F HN -0.022 nan 8.300 nan 0.000 0.487 11 S N 0.734 115.652 115.700 -1.303 0.000 2.363 11 S HA -0.283 4.188 4.470 0.001 0.000 0.218 11 S C 2.327 176.553 174.600 -0.622 0.000 1.035 11 S CA 2.042 59.531 58.200 -1.184 0.000 1.043 11 S CB -0.535 62.146 63.200 -0.864 0.000 0.986 11 S HN 0.642 nan 8.310 nan 0.000 0.423 12 R N 1.360 121.615 120.500 -0.407 0.000 2.091 12 R HA 0.025 4.366 4.340 0.001 0.000 0.238 12 R C 2.451 178.606 176.300 -0.242 0.000 1.136 12 R CA 1.474 57.435 56.100 -0.233 0.000 0.959 12 R CB -1.170 29.038 30.300 -0.154 0.000 0.856 12 R HN 0.403 nan 8.270 nan 0.000 0.437 13 A N 1.964 124.587 122.820 -0.329 0.000 1.884 13 A HA -0.212 4.108 4.320 0.001 0.000 0.219 13 A C 2.632 180.063 177.584 -0.256 0.000 1.197 13 A CA 2.365 54.242 52.037 -0.266 0.000 0.637 13 A CB -1.060 17.692 19.000 -0.414 0.000 0.827 13 A HN 0.588 nan 8.150 nan 0.000 0.450 14 A N -0.516 122.020 122.820 -0.475 0.000 1.858 14 A HA -0.190 4.131 4.320 0.001 0.000 0.216 14 A C 2.097 179.643 177.584 -0.063 0.000 1.190 14 A CA 1.951 53.799 52.037 -0.315 0.000 0.617 14 A CB -0.729 17.855 19.000 -0.693 0.000 0.827 14 A HN 0.737 nan 8.150 nan 0.000 0.443 15 E N 0.150 120.314 120.200 -0.060 0.000 2.070 15 E HA -0.308 4.042 4.350 0.001 0.000 0.197 15 E C 2.079 178.699 176.600 0.034 0.000 1.004 15 E CA 1.807 58.199 56.400 -0.013 0.000 0.805 15 E CB -0.239 29.431 29.700 -0.050 0.000 0.744 15 E HN 0.626 nan 8.360 nan 0.000 0.451 16 K N 0.685 121.076 120.400 -0.015 0.000 2.032 16 K HA -0.183 4.138 4.320 0.001 0.000 0.209 16 K C 2.464 179.074 176.600 0.017 0.000 1.048 16 K CA 1.452 57.738 56.287 -0.002 0.000 0.927 16 K CB -0.336 32.149 32.500 -0.025 0.000 0.712 16 K HN 0.317 nan 8.250 nan 0.000 0.441 17 L N 0.519 121.753 121.223 0.018 0.000 2.042 17 L HA -0.231 4.110 4.340 0.001 0.000 0.210 17 L C 2.507 179.399 176.870 0.037 0.000 1.076 17 L CA 1.691 56.548 54.840 0.029 0.000 0.749 17 L CB -0.438 41.646 42.059 0.042 0.000 0.893 17 L HN 0.348 nan 8.230 nan 0.000 0.432 18 Y N -0.369 119.912 120.300 -0.031 0.000 2.181 18 Y HA -0.293 4.258 4.550 0.001 0.000 0.288 18 Y C 2.231 178.108 175.900 -0.039 0.000 1.146 18 Y CA 1.634 59.713 58.100 -0.035 0.000 1.164 18 Y CB -0.200 38.224 38.460 -0.060 0.000 0.982 18 Y HN 0.125 nan 8.280 nan 0.000 0.515 19 L N 0.905 122.157 121.223 0.049 0.000 2.042 19 L HA -0.153 4.187 4.340 0.001 0.000 0.210 19 L C 2.393 179.190 176.870 -0.122 0.000 1.076 19 L CA 2.066 56.892 54.840 -0.024 0.000 0.749 19 L CB -1.385 40.701 42.059 0.045 0.000 0.893 19 L HN 0.370 nan 8.230 nan 0.000 0.432 20 A N -1.484 121.280 122.820 -0.093 0.000 2.255 20 A HA 0.032 4.353 4.320 0.001 0.000 0.206 20 A C 0.209 177.724 177.584 -0.115 0.000 1.193 20 A CA 1.022 53.010 52.037 -0.082 0.000 0.794 20 A CB -0.607 18.366 19.000 -0.045 0.000 0.794 20 A HN 0.532 nan 8.150 nan 0.000 0.481 21 D N -1.657 118.621 120.400 -0.203 0.000 3.204 21 D HA 0.016 4.657 4.640 0.001 0.000 0.220 21 D C -2.960 173.108 176.300 -0.387 0.000 1.451 21 D CA -0.444 53.428 54.000 -0.215 0.000 1.183 21 D CB 0.369 41.091 40.800 -0.131 0.000 1.348 21 D HN 0.022 nan 8.370 nan 0.000 0.664 22 P HA 0.136 nan 4.420 nan 0.000 0.228 22 P C -0.015 177.096 177.300 -0.314 0.000 1.748 22 P CA -0.061 62.574 63.100 -0.776 0.000 0.909 22 P CB 0.184 31.523 31.700 -0.602 0.000 1.882 23 M N -1.073 118.400 119.600 -0.211 0.000 1.794 23 M HA 0.102 4.583 4.480 0.001 0.000 0.292 23 M C 1.443 177.713 176.300 -0.049 0.000 0.966 23 M CA 0.646 55.894 55.300 -0.087 0.000 1.072 23 M CB 0.331 32.888 32.600 -0.072 0.000 2.031 23 M HN -0.010 nan 8.290 nan 0.000 0.719 24 K N 0.918 121.281 120.400 -0.061 0.000 2.168 24 K HA 0.379 4.700 4.320 0.001 0.000 0.201 24 K C 0.950 177.550 176.600 0.001 0.000 1.049 24 K CA 0.550 56.823 56.287 -0.023 0.000 0.974 24 K CB 0.328 32.814 32.500 -0.024 0.000 0.792 24 K HN 0.214 nan 8.250 nan 0.000 0.463 25 A N 2.950 125.762 122.820 -0.014 0.000 2.586 25 A HA -0.003 4.317 4.320 0.001 0.000 0.231 25 A C 0.014 177.664 177.584 0.110 0.000 1.055 25 A CA 0.463 52.533 52.037 0.056 0.000 0.756 25 A CB -0.032 19.008 19.000 0.068 0.000 0.988 25 A HN 0.386 nan 8.150 nan 0.000 0.509 26 R N 0.270 120.844 120.500 0.123 0.000 2.643 26 R HA 0.709 5.049 4.340 0.001 0.000 0.269 26 R C -1.885 174.492 176.300 0.129 0.000 1.037 26 R CA -0.811 55.355 56.100 0.111 0.000 0.894 26 R CB 1.595 31.943 30.300 0.081 0.000 1.238 26 R HN 0.651 nan 8.270 nan 0.000 0.459 27 V N 2.630 122.610 119.914 0.110 0.000 2.531 27 V HA 0.623 4.743 4.120 0.001 0.000 0.301 27 V C -0.559 175.624 176.094 0.148 0.000 1.034 27 V CA -0.538 61.857 62.300 0.158 0.000 0.865 27 V CB 1.824 33.750 31.823 0.171 0.000 0.995 27 V HN 0.680 nan 8.190 nan 0.000 0.424 28 V N 5.123 125.152 119.914 0.192 0.000 2.815 28 V HA 0.813 4.934 4.120 0.001 0.000 0.314 28 V C -0.954 175.284 176.094 0.240 0.000 1.064 28 V CA -0.843 61.568 62.300 0.184 0.000 0.952 28 V CB 1.805 33.711 31.823 0.138 0.000 1.020 28 V HN 0.926 nan 8.190 nan 0.000 0.439 29 L N 2.525 123.886 121.223 0.230 0.000 2.431 29 L HA 0.730 5.071 4.340 0.001 0.000 0.266 29 L C -0.729 176.238 176.870 0.161 0.000 0.978 29 L CA -0.597 54.374 54.840 0.219 0.000 0.822 29 L CB 1.867 44.075 42.059 0.250 0.000 1.310 29 L HN 1.004 nan 8.230 nan 0.000 0.409 30 K N 3.971 124.456 120.400 0.141 0.000 2.545 30 K HA 0.317 4.638 4.320 0.001 0.000 0.252 30 K C -2.251 174.437 176.600 0.147 0.000 0.948 30 K CA -0.548 55.814 56.287 0.125 0.000 0.827 30 K CB 1.507 34.055 32.500 0.080 0.000 1.128 30 K HN 0.583 nan 8.250 nan 0.000 0.429 31 Y N 3.633 123.949 120.300 0.026 0.000 2.364 31 Y HA 0.423 4.973 4.550 0.001 0.000 0.340 31 Y C -1.180 174.736 175.900 0.026 0.000 0.975 31 Y CA -0.839 57.270 58.100 0.016 0.000 1.089 31 Y CB 1.425 39.898 38.460 0.021 0.000 1.192 31 Y HN 0.645 nan 8.280 nan 0.000 0.454 32 R N 4.657 124.860 120.500 -0.495 0.000 2.371 32 R HA 0.205 4.545 4.340 0.001 0.000 0.312 32 R C -0.122 175.781 176.300 -0.662 0.000 0.980 32 R CA -0.428 55.450 56.100 -0.370 0.000 0.867 32 R CB 0.363 30.545 30.300 -0.197 0.000 1.163 32 R HN 1.041 nan 8.270 nan 0.000 0.492 33 H N 2.281 120.985 119.070 -0.609 0.000 2.321 33 H HA -0.131 4.426 4.556 0.001 0.000 0.300 33 H C 1.727 176.924 175.328 -0.217 0.000 1.087 33 H CA 2.786 58.589 56.048 -0.408 0.000 1.319 33 H CB 0.436 30.211 29.762 0.022 0.000 1.379 33 H HN 0.681 nan 8.280 nan 0.000 0.501 34 S N -0.840 114.830 115.700 -0.049 0.000 2.440 34 S HA -0.134 4.336 4.470 0.001 0.000 0.238 34 S C 1.288 175.811 174.600 -0.129 0.000 1.010 34 S CA 1.636 59.807 58.200 -0.048 0.000 0.972 34 S CB 0.027 63.230 63.200 0.005 0.000 0.774 34 S HN 0.491 nan 8.310 nan 0.000 0.501 35 D N 0.663 120.953 120.400 -0.184 0.000 2.417 35 D HA 0.317 4.958 4.640 0.001 0.000 0.207 35 D C 1.140 177.319 176.300 -0.203 0.000 1.075 35 D CA 0.762 54.664 54.000 -0.163 0.000 0.851 35 D CB 0.284 41.003 40.800 -0.136 0.000 0.976 35 D HN 0.530 nan 8.370 nan 0.000 0.505 36 G N 1.661 110.280 108.800 -0.301 0.000 2.289 36 G HA2 -0.249 3.712 3.960 0.001 0.000 0.280 36 G HA3 -0.249 3.712 3.960 0.001 0.000 0.280 36 G C -0.348 174.421 174.900 -0.219 0.000 1.089 36 G CA 0.304 45.233 45.100 -0.285 0.000 0.939 36 G HN 0.470 nan 8.290 nan 0.000 0.499 37 N N -1.627 116.917 118.700 -0.261 0.000 2.484 37 N HA 0.771 5.512 4.740 0.001 0.000 0.269 37 N C -0.940 174.482 175.510 -0.147 0.000 1.237 37 N CA -1.235 51.711 53.050 -0.173 0.000 0.838 37 N CB 1.519 39.917 38.487 -0.147 0.000 1.593 37 N HN 0.344 nan 8.380 nan 0.000 0.485 38 L N -0.388 120.794 121.223 -0.068 0.000 2.298 38 L HA 0.866 5.206 4.340 0.001 0.000 0.268 38 L C -1.006 175.840 176.870 -0.042 0.000 1.010 38 L CA -0.880 53.969 54.840 0.014 0.000 0.812 38 L CB 1.921 44.008 42.059 0.047 0.000 1.331 38 L HN 1.011 nan 8.230 nan 0.000 0.450 39 C N 2.283 121.592 119.300 0.014 0.000 3.029 39 C HA 0.590 5.050 4.460 0.001 0.000 0.396 39 C C -1.292 173.748 174.990 0.083 0.000 1.072 39 C CA -0.650 58.367 59.018 -0.001 0.000 1.269 39 C CB -0.184 27.548 27.740 -0.015 0.000 1.684 39 C HN 0.518 nan 8.230 nan 0.000 0.510 40 V N 6.158 126.148 119.914 0.126 0.000 2.472 40 V HA 0.676 4.796 4.120 0.001 0.000 0.290 40 V C -0.015 176.177 176.094 0.164 0.000 1.037 40 V CA -0.341 62.102 62.300 0.237 0.000 0.908 40 V CB 1.787 33.874 31.823 0.440 0.000 0.985 40 V HN 0.800 nan 8.190 nan 0.000 0.454 41 K N 3.200 123.743 120.400 0.238 0.000 2.501 41 K HA 0.733 5.054 4.320 0.001 0.000 0.252 41 K C -2.233 174.537 176.600 0.283 0.000 0.934 41 K CA -0.515 55.901 56.287 0.214 0.000 0.797 41 K CB 2.579 35.162 32.500 0.139 0.000 1.270 41 K HN 0.449 nan 8.250 nan 0.000 0.431 42 V N 3.255 123.354 119.914 0.308 0.000 2.444 42 V HA 0.374 4.495 4.120 0.001 0.000 0.294 42 V C -0.036 176.174 176.094 0.193 0.000 1.022 42 V CA -0.596 61.859 62.300 0.259 0.000 0.850 42 V CB 1.424 33.408 31.823 0.269 0.000 0.992 42 V HN 1.003 nan 8.190 nan 0.000 0.426 43 T N -0.458 114.187 114.554 0.150 0.000 2.940 43 T HA 0.580 4.930 4.350 0.001 0.000 0.288 43 T C -0.125 174.630 174.700 0.091 0.000 1.045 43 T CA -0.496 61.672 62.100 0.113 0.000 1.018 43 T CB 2.612 71.536 68.868 0.093 0.000 1.151 43 T HN 0.461 nan 8.240 nan 0.000 0.529 44 D N -0.993 119.448 120.400 0.068 0.000 2.516 44 D HA 0.150 4.791 4.640 0.001 0.000 0.241 44 D C -0.374 175.948 176.300 0.037 0.000 1.246 44 D CA 0.066 54.093 54.000 0.045 0.000 0.808 44 D CB 0.220 41.042 40.800 0.037 0.000 1.147 44 D HN 0.694 nan 8.370 nan 0.000 0.527 45 D N 0.261 120.687 120.400 0.044 0.000 2.947 45 D HA -0.182 4.459 4.640 0.001 0.000 0.224 45 D C 0.987 177.305 176.300 0.031 0.000 1.132 45 D CA 1.135 55.157 54.000 0.037 0.000 0.801 45 D CB -1.069 39.748 40.800 0.030 0.000 1.097 45 D HN 0.398 nan 8.370 nan 0.000 0.431 46 L N -5.898 115.347 121.223 0.035 0.000 3.094 46 L HA 0.240 4.581 4.340 0.001 0.000 0.338 46 L C -0.051 176.841 176.870 0.038 0.000 1.018 46 L CA -0.059 54.799 54.840 0.030 0.000 1.520 46 L CB 0.175 42.247 42.059 0.022 0.000 2.533 46 L HN -0.119 nan 8.230 nan 0.000 0.576 47 V N 0.587 120.530 119.914 0.047 0.000 2.628 47 V HA 0.715 4.835 4.120 0.001 0.000 0.306 47 V C -0.824 175.320 176.094 0.083 0.000 1.045 47 V CA -0.510 61.827 62.300 0.062 0.000 0.905 47 V CB 2.155 34.015 31.823 0.062 0.000 0.997 47 V HN 0.364 nan 8.190 nan 0.000 0.436 48 C N 5.953 125.313 119.300 0.100 0.000 2.607 48 C HA 0.647 5.108 4.460 0.001 0.000 0.350 48 C C -0.812 174.282 174.990 0.173 0.000 1.101 48 C CA -0.581 58.511 59.018 0.123 0.000 1.282 48 C CB 0.055 27.851 27.740 0.093 0.000 1.825 48 C HN 0.847 nan 8.230 nan 0.000 0.460 49 L N 5.717 127.081 121.223 0.234 0.000 2.325 49 L HA 0.895 5.236 4.340 0.001 0.000 0.278 49 L C -0.456 176.560 176.870 0.243 0.000 1.023 49 L CA -0.698 54.353 54.840 0.352 0.000 0.811 49 L CB 1.619 43.950 42.059 0.452 0.000 1.249 49 L HN 0.282 nan 8.230 nan 0.000 0.431 50 V N 2.164 122.162 119.914 0.141 0.000 2.733 50 V HA 0.382 4.502 4.120 0.001 0.000 0.306 50 V C -1.635 174.335 176.094 -0.207 0.000 1.084 50 V CA -0.561 61.705 62.300 -0.056 0.000 0.905 50 V CB 2.515 34.350 31.823 0.020 0.000 1.010 50 V HN 0.515 nan 8.190 nan 0.000 0.424 51 Y N 4.826 124.785 120.300 -0.569 0.000 2.350 51 Y HA 0.656 5.206 4.550 0.001 0.000 0.338 51 Y C -0.284 175.514 175.900 -0.171 0.000 0.961 51 Y CA -1.167 56.653 58.100 -0.465 0.000 1.100 51 Y CB 1.698 39.719 38.460 -0.730 0.000 1.179 51 Y HN 0.548 nan 8.280 nan 0.000 0.454 52 K N 4.123 124.203 120.400 -0.534 0.000 2.259 52 K HA 0.774 5.095 4.320 0.001 0.000 0.252 52 K C -1.107 175.098 176.600 -0.658 0.000 0.936 52 K CA -0.796 55.218 56.287 -0.454 0.000 0.810 52 K CB 2.220 34.583 32.500 -0.228 0.000 1.143 52 K HN 0.695 nan 8.250 nan 0.000 0.427 53 T N 0.402 114.686 114.554 -0.450 0.000 2.821 53 T HA 0.213 4.564 4.350 0.001 0.000 0.306 53 T C -1.097 173.495 174.700 -0.181 0.000 1.313 53 T CA -0.744 61.152 62.100 -0.339 0.000 1.012 53 T CB 1.438 70.099 68.868 -0.345 0.000 1.298 53 T HN 0.813 nan 8.240 nan 0.000 0.502 54 D N -0.459 119.864 120.400 -0.127 0.000 2.615 54 D HA 0.029 4.670 4.640 0.001 0.000 0.274 54 D C -0.408 175.854 176.300 -0.063 0.000 1.512 54 D CA -0.294 53.650 54.000 -0.093 0.000 0.803 54 D CB 0.359 41.102 40.800 -0.094 0.000 1.182 54 D HN 0.212 nan 8.370 nan 0.000 0.473 55 Q N 0.800 120.567 119.800 -0.055 0.000 2.314 55 Q HA 0.595 4.936 4.340 0.001 0.000 0.259 55 Q C 0.766 176.749 176.000 -0.028 0.000 0.951 55 Q CA -0.227 55.558 55.803 -0.031 0.000 0.909 55 Q CB 2.090 30.821 28.738 -0.012 0.000 1.236 55 Q HN 0.214 nan 8.270 nan 0.000 0.444 56 A N 3.445 126.252 122.820 -0.021 0.000 2.019 56 A HA -0.250 4.070 4.320 0.001 0.000 0.219 56 A C 1.802 179.365 177.584 -0.034 0.000 1.164 56 A CA 1.533 53.559 52.037 -0.020 0.000 0.644 56 A CB -0.267 18.726 19.000 -0.012 0.000 0.805 56 A HN 0.826 nan 8.150 nan 0.000 0.449 57 Q N -0.789 118.993 119.800 -0.030 0.000 2.449 57 Q HA -0.210 4.130 4.340 0.001 0.000 0.214 57 Q C 0.469 176.426 176.000 -0.072 0.000 0.986 57 Q CA 1.552 57.333 55.803 -0.037 0.000 0.893 57 Q CB -0.348 28.380 28.738 -0.016 0.000 0.940 57 Q HN 0.509 nan 8.270 nan 0.000 0.477 58 D N 0.516 120.867 120.400 -0.081 0.000 2.277 58 D HA 0.001 4.641 4.640 0.001 0.000 0.209 58 D C 2.011 178.184 176.300 -0.213 0.000 0.970 58 D CA 0.562 54.468 54.000 -0.155 0.000 0.874 58 D CB 0.208 40.967 40.800 -0.068 0.000 0.982 58 D HN 0.140 nan 8.370 nan 0.000 0.504 59 V N 1.456 121.291 119.914 -0.131 0.000 2.370 59 V HA -0.283 3.838 4.120 0.001 0.000 0.252 59 V C 2.396 178.397 176.094 -0.155 0.000 1.068 59 V CA 1.683 63.905 62.300 -0.129 0.000 1.061 59 V CB -0.521 31.250 31.823 -0.088 0.000 0.656 59 V HN 0.169 nan 8.190 nan 0.000 0.455 60 K N 0.191 120.504 120.400 -0.145 0.000 2.031 60 K HA -0.132 4.189 4.320 0.001 0.000 0.205 60 K C 2.298 178.798 176.600 -0.166 0.000 1.049 60 K CA 1.067 57.281 56.287 -0.122 0.000 0.939 60 K CB -0.094 32.354 32.500 -0.087 0.000 0.717 60 K HN 0.415 nan 8.250 nan 0.000 0.438 61 K N 0.536 120.762 120.400 -0.290 0.000 2.113 61 K HA -0.169 4.151 4.320 0.001 0.000 0.208 61 K C 2.119 178.431 176.600 -0.479 0.000 1.047 61 K CA 1.535 57.539 56.287 -0.472 0.000 0.928 61 K CB -0.197 31.735 32.500 -0.946 0.000 0.716 61 K HN 0.263 nan 8.250 nan 0.000 0.446 62 I N 1.158 121.436 120.570 -0.487 0.000 2.235 62 I HA -0.231 3.939 4.170 0.001 0.000 0.241 62 I C 2.514 178.638 176.117 0.012 0.000 1.085 62 I CA 1.131 62.311 61.300 -0.200 0.000 1.378 62 I CB -0.444 37.447 38.000 -0.182 0.000 1.076 62 I HN 0.143 nan 8.210 nan 0.000 0.415 63 E N 1.908 122.054 120.200 -0.091 0.000 2.233 63 E HA -0.260 4.090 4.350 0.001 0.000 0.199 63 E C 1.853 178.484 176.600 0.051 0.000 1.004 63 E CA 1.551 57.914 56.400 -0.062 0.000 0.819 63 E CB -0.325 29.332 29.700 -0.072 0.000 0.738 63 E HN 0.303 nan 8.360 nan 0.000 0.478 64 K N -0.211 120.233 120.400 0.074 0.000 1.991 64 K HA -0.075 4.245 4.320 0.001 0.000 0.207 64 K C 2.023 178.747 176.600 0.207 0.000 1.045 64 K CA 1.236 57.593 56.287 0.116 0.000 0.937 64 K CB -0.810 31.754 32.500 0.107 0.000 0.720 64 K HN 0.241 nan 8.250 nan 0.000 0.438 65 F N 2.291 122.356 119.950 0.192 0.000 2.085 65 F HA -0.323 4.204 4.527 0.001 0.000 0.299 65 F C 2.374 178.299 175.800 0.208 0.000 1.096 65 F CA 1.934 60.091 58.000 0.262 0.000 1.227 65 F CB -0.476 38.844 39.000 0.534 0.000 0.983 65 F HN 0.205 nan 8.300 nan 0.000 0.482 66 H N -0.375 118.784 119.070 0.147 0.000 2.267 66 H HA -0.129 4.428 4.556 0.001 0.000 0.297 66 H C 2.601 177.875 175.328 -0.090 0.000 1.080 66 H CA 1.950 58.002 56.048 0.007 0.000 1.278 66 H CB -0.938 28.871 29.762 0.078 0.000 1.365 66 H HN 0.202 nan 8.280 nan 0.000 0.489 67 S N 0.256 116.024 115.700 0.113 0.000 2.420 67 S HA -0.224 4.246 4.470 0.001 0.000 0.237 67 S C 2.016 176.581 174.600 -0.059 0.000 1.023 67 S CA 1.414 59.626 58.200 0.020 0.000 0.991 67 S CB -0.160 63.059 63.200 0.031 0.000 0.792 67 S HN 0.497 nan 8.310 nan 0.000 0.488 68 Q N 0.437 120.175 119.800 -0.104 0.000 2.033 68 Q HA 0.116 4.456 4.340 0.001 0.000 0.196 68 Q C 2.235 178.052 176.000 -0.304 0.000 0.970 68 Q CA 0.917 56.610 55.803 -0.182 0.000 0.828 68 Q CB -0.262 28.358 28.738 -0.196 0.000 0.895 68 Q HN 0.422 nan 8.270 nan 0.000 0.440 69 L N 0.306 121.242 121.223 -0.479 0.000 2.127 69 L HA -0.192 4.149 4.340 0.001 0.000 0.211 69 L C 2.480 179.119 176.870 -0.385 0.000 1.089 69 L CA 0.903 55.395 54.840 -0.582 0.000 0.757 69 L CB -0.241 41.386 42.059 -0.721 0.000 0.899 69 L HN 0.388 nan 8.230 nan 0.000 0.434 70 M N -0.755 118.693 119.600 -0.254 0.000 2.460 70 M HA -0.197 4.283 4.480 0.001 0.000 0.263 70 M C 2.277 178.504 176.300 -0.122 0.000 1.071 70 M CA 1.283 56.487 55.300 -0.160 0.000 1.096 70 M CB -0.027 32.515 32.600 -0.096 0.000 1.408 70 M HN 0.134 nan 8.290 nan 0.000 0.463 71 R N 0.231 120.650 120.500 -0.135 0.000 2.066 71 R HA -0.033 4.308 4.340 0.001 0.000 0.224 71 R C 1.928 178.177 176.300 -0.086 0.000 1.122 71 R CA 0.948 56.992 56.100 -0.093 0.000 0.974 71 R CB -0.175 30.074 30.300 -0.084 0.000 0.871 71 R HN 0.395 nan 8.270 nan 0.000 0.435 72 L N 0.600 121.747 121.223 -0.127 0.000 1.989 72 L HA -0.204 4.136 4.340 0.001 0.000 0.211 72 L C 2.607 179.469 176.870 -0.013 0.000 1.071 72 L CA 1.583 56.382 54.840 -0.069 0.000 0.749 72 L CB -0.504 41.489 42.059 -0.110 0.000 0.890 72 L HN 0.268 nan 8.230 nan 0.000 0.431 73 M N -1.021 118.551 119.600 -0.047 0.000 2.426 73 M HA -0.153 4.328 4.480 0.001 0.000 0.261 73 M C 1.802 178.104 176.300 0.004 0.000 1.068 73 M CA 1.155 56.464 55.300 0.015 0.000 1.066 73 M CB -0.306 32.281 32.600 -0.022 0.000 1.399 73 M HN 0.181 nan 8.290 nan 0.000 0.449 74 V N -0.693 119.211 119.914 -0.017 0.000 3.380 74 V HA 0.423 4.543 4.120 0.001 0.000 0.307 74 V C 0.622 176.711 176.094 -0.009 0.000 1.434 74 V CA -0.017 62.275 62.300 -0.012 0.000 1.075 74 V CB -0.012 31.799 31.823 -0.020 0.000 0.954 74 V HN 0.275 nan 8.190 nan 0.000 0.444 75 A N 0.000 122.817 122.820 -0.006 0.000 0.000 75 A HA 0.000 4.321 4.320 0.001 0.000 0.000 75 A CA 0.000 52.035 52.037 -0.004 0.000 0.000 75 A CB 0.000 18.996 19.000 -0.007 0.000 0.000 75 A HN 0.000 nan 8.150 nan 0.000 0.000