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 1ibt_1_E DATA FIRST_RESID 1 DATA SEQUENCE SELDAKLNKL GVDRIAISPY KQWTRGYMEP GNIGNGYVTG LKVDAGVRDK DATA SEQUENCE SDNNVLDGIV SYDRAETKNA YIGQINMTTA S 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.593 174.600 -0.012 0.000 1.055 1 S CA 0.000 58.193 58.200 -0.012 0.000 1.107 1 S CB 0.000 63.193 63.200 -0.012 0.000 0.593 2 E N -0.216 119.978 120.200 -0.010 0.000 2.267 2 E HA -0.141 4.208 4.350 -0.000 0.000 0.197 2 E C 1.583 178.176 176.600 -0.012 0.000 0.998 2 E CA 1.210 57.604 56.400 -0.010 0.000 0.830 2 E CB -0.194 29.501 29.700 -0.008 0.000 0.751 2 E HN 0.566 nan 8.360 nan 0.000 0.491 3 L N 0.990 122.204 121.223 -0.014 0.000 2.109 3 L HA -0.104 4.236 4.340 -0.000 0.000 0.207 3 L C 1.649 178.507 176.870 -0.021 0.000 1.086 3 L CA 1.723 56.553 54.840 -0.017 0.000 0.760 3 L CB -0.268 41.779 42.059 -0.020 0.000 0.910 3 L HN -0.056 nan 8.230 nan 0.000 0.437 4 D N 0.216 120.602 120.400 -0.023 0.000 2.123 4 D HA -0.213 4.427 4.640 -0.000 0.000 0.196 4 D C 2.076 178.364 176.300 -0.020 0.000 0.992 4 D CA 1.526 55.511 54.000 -0.026 0.000 0.833 4 D CB 0.058 40.843 40.800 -0.025 0.000 0.954 4 D HN 0.544 nan 8.370 nan 0.000 0.455 5 A N 1.542 124.353 122.820 -0.016 0.000 1.940 5 A HA -0.220 4.100 4.320 -0.000 0.000 0.219 5 A C 2.072 179.649 177.584 -0.012 0.000 1.176 5 A CA 1.392 53.422 52.037 -0.012 0.000 0.631 5 A CB -0.342 18.652 19.000 -0.010 0.000 0.814 5 A HN 0.155 nan 8.150 nan 0.000 0.446 6 K N -1.047 119.345 120.400 -0.013 0.000 2.155 6 K HA 0.003 4.323 4.320 -0.000 0.000 0.203 6 K C 1.647 178.238 176.600 -0.014 0.000 1.052 6 K CA 0.841 57.121 56.287 -0.012 0.000 0.948 6 K CB -0.230 32.263 32.500 -0.012 0.000 0.728 6 K HN 0.290 nan 8.250 nan 0.000 0.448 7 L N 1.727 122.939 121.223 -0.018 0.000 2.056 7 L HA -0.123 4.217 4.340 -0.000 0.000 0.207 7 L C 1.524 178.383 176.870 -0.019 0.000 1.078 7 L CA 1.678 56.505 54.840 -0.022 0.000 0.749 7 L CB -0.905 41.134 42.059 -0.033 0.000 0.901 7 L HN 0.201 nan 8.230 nan 0.000 0.433 8 N N -0.615 118.075 118.700 -0.017 0.000 2.205 8 N HA -0.197 4.543 4.740 -0.000 0.000 0.186 8 N C 1.375 176.880 175.510 -0.009 0.000 1.015 8 N CA 0.773 53.815 53.050 -0.013 0.000 0.862 8 N CB -0.050 38.430 38.487 -0.012 0.000 0.986 8 N HN 0.346 nan 8.380 nan 0.000 0.429 9 K N 0.476 120.871 120.400 -0.009 0.000 2.515 9 K HA -0.005 4.315 4.320 -0.000 0.000 0.196 9 K C 1.069 177.666 176.600 -0.005 0.000 1.038 9 K CA 0.569 56.853 56.287 -0.006 0.000 0.967 9 K CB 0.156 32.652 32.500 -0.006 0.000 0.780 9 K HN 0.274 nan 8.250 nan 0.000 0.483 10 L N -1.057 120.162 121.223 -0.006 0.000 2.640 10 L HA 0.198 4.537 4.340 -0.000 0.000 0.230 10 L C 1.092 177.960 176.870 -0.003 0.000 1.123 10 L CA 0.143 54.980 54.840 -0.005 0.000 0.900 10 L CB 0.609 42.664 42.059 -0.006 0.000 1.146 10 L HN 0.343 nan 8.230 nan 0.000 0.484 11 G N 0.138 108.935 108.800 -0.004 0.000 2.179 11 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.220 11 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.220 11 G C 0.081 174.979 174.900 -0.003 0.000 0.990 11 G CA -0.120 44.980 45.100 -0.001 0.000 0.646 11 G HN 0.052 nan 8.290 nan 0.000 0.517 12 V N 1.585 121.493 119.914 -0.010 0.000 2.472 12 V HA 0.658 4.778 4.120 -0.000 0.000 0.290 12 V C 0.114 176.192 176.094 -0.027 0.000 1.037 12 V CA 0.123 62.412 62.300 -0.019 0.000 0.908 12 V CB 1.636 33.442 31.823 -0.029 0.000 0.985 12 V HN 0.625 nan 8.190 nan 0.000 0.454 13 D N 2.640 123.021 120.400 -0.032 0.000 2.523 13 D HA 0.572 5.212 4.640 -0.000 0.000 0.236 13 D C -0.364 175.896 176.300 -0.067 0.000 1.094 13 D CA -1.039 52.938 54.000 -0.038 0.000 0.942 13 D CB 1.712 42.501 40.800 -0.020 0.000 1.447 13 D HN 0.316 nan 8.370 nan 0.000 0.479 14 R N 0.747 121.203 120.500 -0.074 0.000 2.816 14 R HA 0.366 4.706 4.340 -0.000 0.000 0.382 14 R C -0.470 175.791 176.300 -0.065 0.000 1.140 14 R CA -0.508 55.524 56.100 -0.114 0.000 1.050 14 R CB 0.007 30.230 30.300 -0.129 0.000 1.396 14 R HN 0.436 nan 8.270 nan 0.000 0.583 15 I N 1.098 121.651 120.570 -0.029 0.000 2.353 15 I HA 0.364 4.534 4.170 -0.000 0.000 0.293 15 I C 0.142 176.271 176.117 0.020 0.000 0.992 15 I CA -0.455 60.843 61.300 -0.004 0.000 1.268 15 I CB 1.758 39.759 38.000 0.001 0.000 1.387 15 I HN 0.120 nan 8.210 nan 0.000 0.478 16 A N 8.138 130.976 122.820 0.030 0.000 2.651 16 A HA 0.696 5.016 4.320 -0.000 0.000 0.290 16 A C -0.932 176.679 177.584 0.045 0.000 1.185 16 A CA -0.346 51.728 52.037 0.063 0.000 0.746 16 A CB 0.423 19.475 19.000 0.087 0.000 1.213 16 A HN 0.462 nan 8.150 nan 0.000 0.429 17 I N 1.208 121.796 120.570 0.030 0.000 2.545 17 I HA 0.444 4.614 4.170 -0.000 0.000 0.292 17 I C 0.398 176.508 176.117 -0.011 0.000 1.040 17 I CA -0.383 60.925 61.300 0.013 0.000 1.068 17 I CB 2.033 40.039 38.000 0.010 0.000 1.251 17 I HN 0.549 nan 8.210 nan 0.000 0.424 18 S N 7.231 122.918 115.700 -0.022 0.000 2.480 18 S HA 0.464 4.934 4.470 -0.000 0.000 0.286 18 S C -1.292 173.267 174.600 -0.067 0.000 1.180 18 S CA -1.206 56.942 58.200 -0.086 0.000 1.075 18 S CB 1.138 64.306 63.200 -0.054 0.000 0.996 18 S HN 0.521 nan 8.310 nan 0.000 0.487 19 P HA -0.001 nan 4.420 nan 0.000 0.234 19 P C -0.309 177.102 177.300 0.186 0.000 1.167 19 P CA 0.538 63.642 63.100 0.008 0.000 0.763 19 P CB -0.002 31.704 31.700 0.010 0.000 0.835 20 Y N 0.699 121.043 120.300 0.073 0.000 2.458 20 Y HA 0.395 4.945 4.550 -0.000 0.000 0.322 20 Y C 1.207 177.097 175.900 -0.017 0.000 1.259 20 Y CA -2.536 55.604 58.100 0.067 0.000 1.302 20 Y CB 0.282 38.859 38.460 0.194 0.000 1.314 20 Y HN -0.262 nan 8.280 nan 0.000 0.509 21 K N 1.054 121.499 120.400 0.076 0.000 2.234 21 K HA 0.144 4.464 4.320 -0.000 0.000 0.282 21 K C 0.484 176.900 176.600 -0.307 0.000 1.039 21 K CA 0.248 56.459 56.287 -0.126 0.000 0.928 21 K CB 0.565 32.939 32.500 -0.210 0.000 1.039 21 K HN 0.767 nan 8.250 nan 0.000 0.470 22 Q N 2.179 121.846 119.800 -0.222 0.000 2.755 22 Q HA -0.232 4.108 4.340 -0.000 0.000 0.190 22 Q C -0.765 175.201 176.000 -0.058 0.000 2.840 22 Q CA 1.745 57.397 55.803 -0.252 0.000 0.265 22 Q CB -0.798 27.621 28.738 -0.532 0.000 0.240 22 Q HN 0.700 nan 8.270 nan 0.000 0.447 23 W N 2.745 124.125 121.300 0.134 0.000 2.190 23 W HA 0.323 4.983 4.660 0.000 0.000 0.330 23 W C 0.863 177.456 176.519 0.123 0.000 1.299 23 W CA 0.602 58.038 57.345 0.152 0.000 1.215 23 W CB -0.205 29.393 29.460 0.230 0.000 1.147 23 W HN 0.315 nan 8.180 nan 0.000 0.563 24 T N 1.137 115.887 114.554 0.327 0.000 2.824 24 T HA 0.816 5.166 4.350 -0.000 0.000 0.277 24 T C 0.136 174.934 174.700 0.163 0.000 0.975 24 T CA -0.776 61.434 62.100 0.183 0.000 0.966 24 T CB 1.903 70.852 68.868 0.135 0.000 1.054 24 T HN 0.532 nan 8.240 nan 0.000 0.533 25 R N -1.046 119.496 120.500 0.071 0.000 2.781 25 R HA 0.692 5.032 4.340 -0.000 0.000 0.268 25 R C -0.302 176.018 176.300 0.034 0.000 1.047 25 R CA -1.374 54.746 56.100 0.033 0.000 0.925 25 R CB 0.753 31.013 30.300 -0.066 0.000 1.246 25 R HN 0.825 nan 8.270 nan 0.000 0.456 26 G N 0.137 108.953 108.800 0.028 0.000 2.448 26 G HA2 0.281 4.241 3.960 -0.000 0.000 0.285 26 G HA3 0.281 4.241 3.960 -0.000 0.000 0.285 26 G C -1.134 173.819 174.900 0.089 0.000 1.176 26 G CA -0.477 44.658 45.100 0.060 0.000 0.852 26 G HN 0.514 nan 8.290 nan 0.000 0.530 27 Y N 1.456 121.760 120.300 0.006 0.000 2.597 27 Y HA 0.195 4.745 4.550 -0.000 0.000 0.336 27 Y C 1.536 177.444 175.900 0.014 0.000 1.216 27 Y CA 0.743 58.862 58.100 0.032 0.000 1.463 27 Y CB 0.400 38.888 38.460 0.047 0.000 1.303 27 Y HN 0.711 nan 8.280 nan 0.000 0.576 28 M N 0.863 120.062 119.600 -0.669 0.000 2.949 28 M HA -0.293 4.187 4.480 -0.000 0.000 0.194 28 M C -0.212 175.953 176.300 -0.226 0.000 0.618 28 M CA 1.119 56.101 55.300 -0.529 0.000 0.742 28 M CB -1.176 31.154 32.600 -0.450 0.000 2.662 28 M HN 0.697 nan 8.290 nan 0.000 0.291 29 E N 2.908 123.026 120.200 -0.137 0.000 2.383 29 E HA 0.197 4.547 4.350 -0.000 0.000 0.264 29 E C -1.906 174.647 176.600 -0.078 0.000 1.050 29 E CA -1.362 54.989 56.400 -0.082 0.000 0.896 29 E CB 0.351 30.017 29.700 -0.057 0.000 0.982 29 E HN 0.167 nan 8.360 nan 0.000 0.424 30 P HA 0.001 nan 4.420 nan 0.000 0.271 30 P C 0.504 177.785 177.300 -0.032 0.000 1.216 30 P CA 0.298 63.377 63.100 -0.036 0.000 0.771 30 P CB 0.885 32.576 31.700 -0.014 0.000 0.864 31 G N 1.817 110.600 108.800 -0.029 0.000 2.175 31 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.244 31 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.244 31 G C 0.229 175.099 174.900 -0.050 0.000 0.982 31 G CA -0.386 44.700 45.100 -0.024 0.000 0.641 31 G HN 0.585 nan 8.290 nan 0.000 0.527 32 N N 0.280 118.943 118.700 -0.062 0.000 2.525 32 N HA 0.545 5.284 4.740 -0.000 0.000 0.271 32 N C 0.384 175.880 175.510 -0.025 0.000 1.194 32 N CA -0.051 52.966 53.050 -0.056 0.000 0.964 32 N CB 0.697 39.157 38.487 -0.045 0.000 1.126 32 N HN 0.339 nan 8.380 nan 0.000 0.452 33 I N 1.049 121.612 120.570 -0.012 0.000 2.331 33 I HA 0.490 4.660 4.170 -0.000 0.000 0.292 33 I C 0.919 177.044 176.117 0.014 0.000 0.998 33 I CA -0.102 61.198 61.300 0.001 0.000 1.267 33 I CB 0.832 38.833 38.000 0.002 0.000 1.386 33 I HN 0.585 nan 8.210 nan 0.000 0.476 34 G N 4.848 113.659 108.800 0.018 0.000 2.515 34 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.686 34 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.686 34 G C -0.652 174.278 174.900 0.051 0.000 1.274 34 G CA -0.830 44.288 45.100 0.029 0.000 0.874 34 G HN 0.553 nan 8.290 nan 0.000 0.631 35 N N 0.178 118.912 118.700 0.056 0.000 2.282 35 N HA 0.406 5.146 4.740 -0.000 0.000 0.240 35 N C 0.804 176.396 175.510 0.137 0.000 1.182 35 N CA 0.730 53.837 53.050 0.096 0.000 0.874 35 N CB 1.205 39.726 38.487 0.057 0.000 1.126 35 N HN 1.012 nan 8.380 nan 0.000 0.516 36 G N -0.350 108.510 108.800 0.101 0.000 3.108 36 G HA2 0.624 4.584 3.960 -0.000 0.000 0.268 36 G HA3 0.624 4.584 3.960 -0.000 0.000 0.268 36 G C -1.569 173.348 174.900 0.028 0.000 1.361 36 G CA -0.483 44.580 45.100 -0.062 0.000 1.047 36 G HN 0.098 nan 8.290 nan 0.000 0.540 37 Y N -2.724 117.518 120.300 -0.097 0.000 2.597 37 Y HA 0.754 5.304 4.550 -0.000 0.000 0.340 37 Y C -1.027 174.821 175.900 -0.086 0.000 1.097 37 Y CA -1.780 56.245 58.100 -0.125 0.000 1.037 37 Y CB 1.194 39.378 38.460 -0.460 0.000 1.305 37 Y HN 0.430 nan 8.280 nan 0.000 0.463 38 V N 1.807 121.841 119.914 0.201 0.000 2.628 38 V HA 0.769 4.889 4.120 -0.000 0.000 0.306 38 V C -0.235 175.935 176.094 0.127 0.000 1.045 38 V CA -0.346 62.034 62.300 0.133 0.000 0.905 38 V CB 1.676 33.544 31.823 0.076 0.000 0.997 38 V HN 1.048 nan 8.190 nan 0.000 0.436 39 T N 1.881 116.493 114.554 0.097 0.000 2.864 39 T HA 0.901 5.251 4.350 -0.000 0.000 0.289 39 T C -0.285 174.433 174.700 0.031 0.000 1.082 39 T CA 0.168 62.293 62.100 0.042 0.000 1.009 39 T CB 1.943 70.824 68.868 0.022 0.000 1.234 39 T HN 1.162 nan 8.240 nan 0.000 0.526 40 G N 0.572 109.380 108.800 0.013 0.000 2.645 40 G HA2 0.602 4.561 3.960 -0.000 0.000 0.292 40 G HA3 0.602 4.561 3.960 -0.000 0.000 0.292 40 G C -2.322 172.580 174.900 0.002 0.000 1.415 40 G CA -0.675 44.432 45.100 0.012 0.000 0.785 40 G HN 0.676 nan 8.290 nan 0.000 0.483 41 L N 0.972 122.196 121.223 0.002 0.000 2.319 41 L HA 0.594 4.934 4.340 -0.000 0.000 0.281 41 L C 0.098 176.964 176.870 -0.006 0.000 1.005 41 L CA -0.480 54.358 54.840 -0.003 0.000 0.828 41 L CB 1.796 43.855 42.059 -0.000 0.000 1.227 41 L HN 0.475 nan 8.230 nan 0.000 0.415 42 K N 3.387 123.779 120.400 -0.014 0.000 2.376 42 K HA 0.777 5.097 4.320 -0.000 0.000 0.257 42 K C -1.525 175.061 176.600 -0.023 0.000 0.939 42 K CA -0.590 55.685 56.287 -0.020 0.000 0.809 42 K CB 1.876 34.355 32.500 -0.035 0.000 1.121 42 K HN 0.386 nan 8.250 nan 0.000 0.425 43 V N 0.801 120.704 119.914 -0.019 0.000 2.482 43 V HA 0.600 4.720 4.120 -0.000 0.000 0.295 43 V C -0.891 175.190 176.094 -0.021 0.000 1.026 43 V CA -0.829 61.461 62.300 -0.018 0.000 0.856 43 V CB 1.612 33.429 31.823 -0.009 0.000 1.001 43 V HN 0.729 nan 8.190 nan 0.000 0.424 44 D N 2.688 123.070 120.400 -0.030 0.000 2.602 44 D HA 0.826 5.466 4.640 -0.000 0.000 0.236 44 D C -0.929 175.355 176.300 -0.027 0.000 1.209 44 D CA -0.275 53.708 54.000 -0.029 0.000 0.831 44 D CB 2.788 43.563 40.800 -0.042 0.000 1.478 44 D HN 1.022 nan 8.370 nan 0.000 0.438 45 A N 0.522 123.332 122.820 -0.017 0.000 2.437 45 A HA 0.722 5.042 4.320 -0.000 0.000 0.293 45 A C -0.337 177.243 177.584 -0.006 0.000 1.038 45 A CA -0.441 51.591 52.037 -0.008 0.000 0.708 45 A CB 1.835 20.836 19.000 0.002 0.000 1.251 45 A HN 0.476 nan 8.150 nan 0.000 0.409 46 G N -0.047 108.750 108.800 -0.004 0.000 2.685 46 G HA2 0.888 4.848 3.960 -0.000 0.000 0.298 46 G HA3 0.888 4.848 3.960 -0.000 0.000 0.298 46 G C -0.495 174.413 174.900 0.012 0.000 1.277 46 G CA -0.135 44.965 45.100 -0.000 0.000 0.986 46 G HN 2.066 nan 8.290 nan 0.000 0.487 47 V N -2.315 117.608 119.914 0.014 0.000 3.188 47 V HA 1.018 5.138 4.120 -0.000 0.000 0.305 47 V C -1.176 174.928 176.094 0.017 0.000 1.232 47 V CA -1.431 60.879 62.300 0.017 0.000 1.043 47 V CB 2.018 33.849 31.823 0.013 0.000 1.068 47 V HN 1.445 nan 8.190 nan 0.000 0.439 48 R N -0.577 119.933 120.500 0.017 0.000 2.678 48 R HA 0.587 4.927 4.340 -0.000 0.000 0.267 48 R C -0.586 175.721 176.300 0.013 0.000 1.173 48 R CA 0.196 56.305 56.100 0.015 0.000 1.061 48 R CB 0.435 30.745 30.300 0.017 0.000 1.262 48 R HN 1.494 nan 8.270 nan 0.000 0.427 49 D N 2.557 122.963 120.400 0.010 0.000 2.660 49 D HA 0.309 4.949 4.640 -0.000 0.000 0.253 49 D C 0.832 177.137 176.300 0.008 0.000 1.256 49 D CA 0.944 54.949 54.000 0.008 0.000 0.914 49 D CB -0.059 40.745 40.800 0.007 0.000 1.137 49 D HN 0.981 nan 8.370 nan 0.000 0.542 50 K N 0.245 120.649 120.400 0.007 0.000 2.570 50 K HA 0.463 4.783 4.320 -0.000 0.000 0.274 50 K C 0.852 177.455 176.600 0.005 0.000 0.967 50 K CA 1.010 57.301 56.287 0.006 0.000 0.963 50 K CB -0.478 32.025 32.500 0.005 0.000 0.883 50 K HN 1.949 nan 8.250 nan 0.000 0.519 51 S N -0.564 115.138 115.700 0.004 0.000 2.794 51 S HA 0.567 5.037 4.470 -0.000 0.000 0.299 51 S C 0.862 175.463 174.600 0.001 0.000 1.179 51 S CA 0.252 58.454 58.200 0.003 0.000 0.838 51 S CB 0.852 64.054 63.200 0.003 0.000 1.206 51 S HN 0.777 nan 8.310 nan 0.000 0.523 52 D N -0.033 120.367 120.400 0.000 0.000 2.263 52 D HA -0.108 4.532 4.640 -0.000 0.000 0.208 52 D C -0.098 176.200 176.300 -0.002 0.000 0.971 52 D CA 0.755 54.755 54.000 -0.001 0.000 0.867 52 D CB -0.028 40.772 40.800 -0.001 0.000 0.929 52 D HN 0.422 nan 8.370 nan 0.000 0.492 53 N N 0.496 119.195 118.700 -0.002 0.000 2.531 53 N HA 0.063 4.803 4.740 -0.000 0.000 0.268 53 N C 0.299 175.805 175.510 -0.007 0.000 1.023 53 N CA -0.337 52.711 53.050 -0.005 0.000 0.896 53 N CB 1.224 39.708 38.487 -0.005 0.000 1.233 53 N HN -0.034 nan 8.380 nan 0.000 0.512 54 N N 1.265 119.960 118.700 -0.009 0.000 2.137 54 N HA -0.150 4.590 4.740 -0.000 0.000 0.190 54 N C 1.591 177.090 175.510 -0.018 0.000 1.017 54 N CA 1.248 54.291 53.050 -0.012 0.000 0.859 54 N CB 0.405 38.884 38.487 -0.013 0.000 1.002 54 N HN 0.289 nan 8.380 nan 0.000 0.428 55 V N 2.143 122.044 119.914 -0.021 0.000 2.237 55 V HA -0.189 3.931 4.120 -0.000 0.000 0.245 55 V C 2.302 178.380 176.094 -0.025 0.000 1.046 55 V CA 1.354 63.636 62.300 -0.030 0.000 1.007 55 V CB -0.525 31.282 31.823 -0.027 0.000 0.638 55 V HN 0.297 nan 8.190 nan 0.000 0.445 56 L N 0.149 121.363 121.223 -0.014 0.000 2.549 56 L HA -0.107 4.233 4.340 -0.000 0.000 0.229 56 L C 1.701 178.573 176.870 0.002 0.000 1.158 56 L CA 0.879 55.716 54.840 -0.005 0.000 0.842 56 L CB -0.620 41.438 42.059 -0.002 0.000 0.952 56 L HN 0.412 nan 8.230 nan 0.000 0.452 57 D N -0.404 119.996 120.400 -0.000 0.000 2.327 57 D HA -0.007 4.633 4.640 -0.000 0.000 0.205 57 D C 2.085 178.392 176.300 0.012 0.000 0.989 57 D CA 0.892 54.896 54.000 0.007 0.000 0.873 57 D CB 0.214 41.016 40.800 0.003 0.000 0.955 57 D HN 0.214 nan 8.370 nan 0.000 0.515 58 G N 0.507 109.306 108.800 -0.002 0.000 2.426 58 G HA2 -0.061 3.899 3.960 -0.000 0.000 0.214 58 G HA3 -0.061 3.899 3.960 -0.000 0.000 0.214 58 G C 1.699 176.608 174.900 0.016 0.000 1.156 58 G CA -0.048 45.049 45.100 -0.005 0.000 0.802 58 G HN 0.182 nan 8.290 nan 0.000 0.534 59 I N 0.707 121.277 120.570 -0.001 0.000 2.127 59 I HA -0.200 3.970 4.170 -0.000 0.000 0.241 59 I C 2.782 178.954 176.117 0.092 0.000 1.075 59 I CA 0.919 62.239 61.300 0.034 0.000 1.334 59 I CB -0.167 37.837 38.000 0.007 0.000 1.040 59 I HN 0.029 nan 8.210 nan 0.000 0.405 60 V N 0.687 120.635 119.914 0.058 0.000 2.358 60 V HA -0.238 3.882 4.120 -0.000 0.000 0.246 60 V C 2.533 178.667 176.094 0.066 0.000 1.047 60 V CA 2.059 64.392 62.300 0.054 0.000 1.035 60 V CB -0.918 30.925 31.823 0.033 0.000 0.658 60 V HN 0.569 nan 8.190 nan 0.000 0.452 61 S N -0.830 114.914 115.700 0.074 0.000 2.399 61 S HA -0.245 4.225 4.470 -0.000 0.000 0.231 61 S C 1.944 176.609 174.600 0.107 0.000 1.022 61 S CA 1.364 59.608 58.200 0.074 0.000 0.983 61 S CB -0.722 62.518 63.200 0.067 0.000 0.803 61 S HN 0.534 nan 8.310 nan 0.000 0.480 62 Y N 2.819 123.107 120.300 -0.019 0.000 2.030 62 Y HA -0.179 4.371 4.550 -0.000 0.000 0.274 62 Y C 2.190 178.069 175.900 -0.036 0.000 1.153 62 Y CA 1.741 59.825 58.100 -0.027 0.000 1.115 62 Y CB -1.122 37.320 38.460 -0.029 0.000 0.969 62 Y HN 0.194 nan 8.280 nan 0.000 0.488 63 D N -0.805 119.619 120.400 0.041 0.000 2.133 63 D HA -0.210 4.430 4.640 -0.000 0.000 0.192 63 D C 2.266 178.517 176.300 -0.082 0.000 1.001 63 D CA 1.618 55.589 54.000 -0.049 0.000 0.844 63 D CB -0.094 40.712 40.800 0.009 0.000 0.944 63 D HN 0.247 nan 8.370 nan 0.000 0.447 64 R N 0.159 120.638 120.500 -0.034 0.000 2.105 64 R HA -0.082 4.258 4.340 -0.000 0.000 0.239 64 R C 2.156 178.419 176.300 -0.063 0.000 1.135 64 R CA 1.284 57.366 56.100 -0.029 0.000 0.967 64 R CB -0.616 29.682 30.300 -0.003 0.000 0.861 64 R HN 0.205 nan 8.270 nan 0.000 0.442 65 A N 1.438 124.193 122.820 -0.109 0.000 1.930 65 A HA -0.097 4.223 4.320 -0.000 0.000 0.215 65 A C 1.996 179.459 177.584 -0.201 0.000 1.176 65 A CA 0.756 52.710 52.037 -0.139 0.000 0.632 65 A CB -0.174 18.732 19.000 -0.156 0.000 0.819 65 A HN 0.316 nan 8.150 nan 0.000 0.445 66 E N -0.172 119.845 120.200 -0.305 0.000 2.085 66 E HA -0.161 4.189 4.350 -0.000 0.000 0.194 66 E C 1.757 178.176 176.600 -0.301 0.000 0.994 66 E CA 1.674 57.873 56.400 -0.335 0.000 0.801 66 E CB -0.367 29.102 29.700 -0.386 0.000 0.743 66 E HN 0.769 nan 8.360 nan 0.000 0.453 67 T N -1.130 113.297 114.554 -0.210 0.000 3.188 67 T HA 0.144 4.494 4.350 -0.000 0.000 0.250 67 T C 0.386 175.109 174.700 0.040 0.000 1.077 67 T CA -0.285 61.774 62.100 -0.069 0.000 0.967 67 T CB 0.156 69.057 68.868 0.056 0.000 1.006 67 T HN -0.213 nan 8.240 nan 0.000 0.552 68 K N 1.676 122.064 120.400 -0.020 0.000 2.183 68 K HA 0.461 4.781 4.320 -0.000 0.000 0.274 68 K C 0.595 177.203 176.600 0.013 0.000 1.009 68 K CA -0.331 55.959 56.287 0.005 0.000 0.888 68 K CB 0.361 32.851 32.500 -0.017 0.000 1.078 68 K HN 0.094 nan 8.250 nan 0.000 0.459 69 N N 1.323 120.045 118.700 0.037 0.000 1.258 69 N HA -0.309 4.431 4.740 -0.000 0.000 0.141 69 N C -1.044 174.504 175.510 0.064 0.000 0.811 69 N CA 1.770 54.843 53.050 0.039 0.000 0.960 69 N CB -1.327 37.169 38.487 0.016 0.000 1.205 69 N HN 0.738 nan 8.380 nan 0.000 0.527 70 A N 0.788 123.635 122.820 0.046 0.000 2.524 70 A HA 0.091 4.411 4.320 -0.000 0.000 0.271 70 A C -0.185 177.446 177.584 0.079 0.000 1.097 70 A CA 0.309 52.384 52.037 0.063 0.000 0.791 70 A CB -1.152 17.866 19.000 0.030 0.000 1.028 70 A HN 0.449 nan 8.150 nan 0.000 0.518 71 Y N 3.856 124.155 120.300 -0.001 0.000 2.587 71 Y HA 0.325 4.874 4.550 -0.000 0.000 0.344 71 Y C 0.762 176.656 175.900 -0.009 0.000 1.061 71 Y CA 0.192 58.289 58.100 -0.005 0.000 1.370 71 Y CB 0.313 38.780 38.460 0.012 0.000 1.163 71 Y HN 0.680 nan 8.280 nan 0.000 0.527 72 I N 3.767 124.047 120.570 -0.483 0.000 3.176 72 I HA 0.543 4.713 4.170 -0.000 0.000 0.339 72 I C 0.540 176.315 176.117 -0.571 0.000 1.505 72 I CA -0.568 60.517 61.300 -0.359 0.000 0.969 72 I CB 0.185 38.065 38.000 -0.199 0.000 1.636 72 I HN 0.632 nan 8.210 nan 0.000 0.523 73 G N 0.881 108.969 108.800 -1.187 0.000 2.467 73 G HA2 0.380 4.339 3.960 -0.000 0.000 0.257 73 G HA3 0.380 4.339 3.960 -0.000 0.000 0.257 73 G C 0.123 174.846 174.900 -0.294 0.000 1.227 73 G CA -0.144 44.501 45.100 -0.759 0.000 0.835 73 G HN 0.641 nan 8.290 nan 0.000 0.556 74 Q N -1.429 118.281 119.800 -0.150 0.000 2.478 74 Q HA -0.191 4.149 4.340 -0.000 0.000 0.286 74 Q C -0.420 175.530 176.000 -0.082 0.000 1.299 74 Q CA 0.237 55.994 55.803 -0.076 0.000 0.826 74 Q CB -1.437 27.279 28.738 -0.037 0.000 1.199 74 Q HN 0.408 nan 8.270 nan 0.000 0.451 75 I N 0.483 121.003 120.570 -0.084 0.000 2.607 75 I HA 0.236 4.405 4.170 -0.000 0.000 0.305 75 I C 0.193 176.291 176.117 -0.033 0.000 0.995 75 I CA -0.514 60.747 61.300 -0.065 0.000 1.148 75 I CB 1.706 39.655 38.000 -0.084 0.000 1.323 75 I HN 0.026 nan 8.210 nan 0.000 0.461 76 N N 5.124 123.813 118.700 -0.020 0.000 2.801 76 N HA 0.358 5.098 4.740 -0.000 0.000 0.235 76 N C -0.525 174.987 175.510 0.003 0.000 1.069 76 N CA -0.440 52.607 53.050 -0.005 0.000 0.946 76 N CB 0.413 38.895 38.487 -0.008 0.000 1.212 76 N HN 0.502 nan 8.380 nan 0.000 0.509 77 M N 1.443 121.054 119.600 0.018 0.000 2.252 77 M HA 0.102 4.582 4.480 -0.000 0.000 0.348 77 M C -0.638 175.674 176.300 0.020 0.000 1.334 77 M CA 0.766 56.082 55.300 0.027 0.000 1.071 77 M CB 0.219 32.861 32.600 0.069 0.000 1.763 77 M HN 0.261 nan 8.290 nan 0.000 0.452 78 T N 3.679 118.240 114.554 0.012 0.000 2.887 78 T HA 0.564 4.914 4.350 -0.000 0.000 0.288 78 T C -0.704 173.999 174.700 0.005 0.000 1.021 78 T CA -0.781 61.322 62.100 0.006 0.000 1.000 78 T CB 1.791 70.661 68.868 0.004 0.000 1.034 78 T HN 0.685 nan 8.240 nan 0.000 0.467 79 T N 1.974 116.529 114.554 0.001 0.000 2.855 79 T HA 0.751 5.101 4.350 -0.000 0.000 0.281 79 T C -0.446 174.250 174.700 -0.007 0.000 1.007 79 T CA -0.637 61.462 62.100 -0.002 0.000 1.009 79 T CB 1.446 70.314 68.868 -0.001 0.000 0.983 79 T HN 0.812 nan 8.240 nan 0.000 0.455 80 A N 2.260 125.072 122.820 -0.014 0.000 2.380 80 A HA 0.967 5.287 4.320 -0.000 0.000 0.315 80 A C -0.172 177.401 177.584 -0.018 0.000 1.101 80 A CA -0.686 51.341 52.037 -0.018 0.000 0.771 80 A CB 1.303 20.283 19.000 -0.034 0.000 1.287 80 A HN 1.077 nan 8.150 nan 0.000 0.436 81 S N 0.000 115.692 115.700 -0.014 0.000 0.000 81 S HA 0.000 4.470 4.470 -0.000 0.000 0.000 81 S CA 0.000 58.193 58.200 -0.011 0.000 0.000 81 S CB 0.000 63.195 63.200 -0.008 0.000 0.000 81 S HN 0.000 nan 8.310 nan 0.000 0.000