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 2a6q_1_A DATA FIRST_RESID 7 DATA SEQUENCE GPHMRTISYS EARQNLSATM MKAVEDHAPI LITRQNGEAC VLMSLEEYNS DATA SEQUENCE LEETAYLLRS PANARRLMDS IDSLKSGKGT EKDIIE 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 7 G HA2 0.000 nan 3.960 nan 0.000 0.244 7 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 7 G C 0.000 174.684 174.900 -0.360 0.000 0.946 7 G CA 0.000 44.991 45.100 -0.182 0.000 0.502 8 P HA 0.392 nan 4.420 nan 0.000 0.270 8 P C -0.731 176.308 177.300 -0.435 0.000 1.223 8 P CA -0.114 62.843 63.100 -0.238 0.000 0.785 8 P CB 0.304 31.943 31.700 -0.102 0.000 0.923 9 H N 0.680 119.760 119.070 0.015 0.000 2.587 9 H HA 0.277 4.833 4.556 0.001 0.000 0.245 9 H C 0.066 175.403 175.328 0.016 0.000 1.238 9 H CA -0.000 56.057 56.048 0.014 0.000 0.963 9 H CB 0.042 29.812 29.762 0.013 0.000 1.904 9 H HN 0.427 nan 8.280 nan 0.000 0.584 10 M N -1.421 118.221 119.600 0.070 0.000 2.658 10 M HA 0.497 4.977 4.480 0.001 0.000 0.295 10 M C -0.220 176.101 176.300 0.035 0.000 1.248 10 M CA -1.176 54.159 55.300 0.058 0.000 0.843 10 M CB 2.897 35.527 32.600 0.050 0.000 1.749 10 M HN -0.118 nan 8.290 nan 0.000 0.464 11 R N 1.301 121.821 120.500 0.034 0.000 2.623 11 R HA 0.295 4.635 4.340 0.001 0.000 0.271 11 R C -0.754 175.557 176.300 0.018 0.000 1.043 11 R CA 0.737 56.852 56.100 0.024 0.000 1.083 11 R CB 0.542 30.856 30.300 0.023 0.000 0.974 11 R HN 0.904 nan 8.270 nan 0.000 0.436 12 T N 1.885 116.447 114.554 0.013 0.000 2.912 12 T HA 0.621 4.972 4.350 0.001 0.000 0.288 12 T C -0.119 174.587 174.700 0.011 0.000 1.030 12 T CA -0.917 61.190 62.100 0.012 0.000 1.020 12 T CB 1.416 70.289 68.868 0.008 0.000 1.056 12 T HN 0.615 nan 8.240 nan 0.000 0.480 13 I N 1.533 122.110 120.570 0.012 0.000 2.802 13 I HA 0.516 4.686 4.170 0.001 0.000 0.298 13 I C -0.101 176.026 176.117 0.018 0.000 1.176 13 I CA -0.765 60.539 61.300 0.007 0.000 1.025 13 I CB 2.342 40.340 38.000 -0.003 0.000 1.243 13 I HN 1.047 nan 8.210 nan 0.000 0.424 14 S N 4.962 120.672 115.700 0.016 0.000 2.603 14 S HA 0.094 4.564 4.470 0.001 0.000 0.268 14 S C 0.866 175.495 174.600 0.047 0.000 1.317 14 S CA -0.148 58.078 58.200 0.043 0.000 1.012 14 S CB 0.849 64.072 63.200 0.038 0.000 0.926 14 S HN 0.747 nan 8.310 nan 0.000 0.539 15 Y N 2.619 122.916 120.300 -0.005 0.000 2.081 15 Y HA -0.189 4.362 4.550 0.001 0.000 0.280 15 Y C 2.490 178.387 175.900 -0.005 0.000 1.163 15 Y CA 2.367 60.464 58.100 -0.005 0.000 1.135 15 Y CB -1.038 37.419 38.460 -0.006 0.000 0.970 15 Y HN 0.722 nan 8.280 nan 0.000 0.498 16 S N -0.027 115.612 115.700 -0.101 0.000 2.370 16 S HA -0.247 4.224 4.470 0.001 0.000 0.226 16 S C 1.961 176.458 174.600 -0.172 0.000 1.033 16 S CA 1.524 59.625 58.200 -0.165 0.000 1.011 16 S CB -0.414 62.789 63.200 0.005 0.000 0.852 16 S HN 0.633 nan 8.310 nan 0.000 0.457 17 E N 0.811 120.949 120.200 -0.104 0.000 2.072 17 E HA -0.091 4.259 4.350 0.001 0.000 0.191 17 E C 2.180 178.713 176.600 -0.113 0.000 0.985 17 E CA 0.848 57.198 56.400 -0.083 0.000 0.801 17 E CB -0.182 29.492 29.700 -0.044 0.000 0.750 17 E HN 0.479 nan 8.360 nan 0.000 0.452 18 A N 1.741 124.475 122.820 -0.143 0.000 1.873 18 A HA -0.177 4.143 4.320 0.001 0.000 0.215 18 A C 2.208 179.676 177.584 -0.194 0.000 1.186 18 A CA 1.303 53.255 52.037 -0.141 0.000 0.616 18 A CB -0.514 18.414 19.000 -0.119 0.000 0.823 18 A HN 0.111 nan 8.150 nan 0.000 0.442 19 R N -0.128 120.165 120.500 -0.344 0.000 2.081 19 R HA -0.168 4.172 4.340 0.001 0.000 0.235 19 R C 2.284 178.471 176.300 -0.188 0.000 1.131 19 R CA 2.045 57.943 56.100 -0.336 0.000 0.960 19 R CB -0.497 29.439 30.300 -0.607 0.000 0.856 19 R HN 0.744 nan 8.270 nan 0.000 0.436 20 Q N -0.021 119.680 119.800 -0.164 0.000 2.224 20 Q HA -0.059 4.281 4.340 0.001 0.000 0.203 20 Q C -0.001 175.954 176.000 -0.074 0.000 0.970 20 Q CA 1.224 56.969 55.803 -0.097 0.000 0.865 20 Q CB 0.249 28.941 28.738 -0.076 0.000 0.922 20 Q HN 0.281 nan 8.270 nan 0.000 0.445 21 N N 0.631 119.284 118.700 -0.079 0.000 2.541 21 N HA 0.041 4.781 4.740 0.001 0.000 0.297 21 N C 0.383 175.859 175.510 -0.057 0.000 1.503 21 N CA -0.013 53.003 53.050 -0.057 0.000 0.919 21 N CB 1.058 39.518 38.487 -0.046 0.000 1.305 21 N HN 0.172 nan 8.380 nan 0.000 0.501 22 L N 0.866 122.050 121.223 -0.065 0.000 2.012 22 L HA -0.135 4.205 4.340 0.001 0.000 0.210 22 L C 2.367 179.213 176.870 -0.040 0.000 1.073 22 L CA 1.848 56.653 54.840 -0.057 0.000 0.748 22 L CB -0.785 41.239 42.059 -0.058 0.000 0.891 22 L HN 0.186 nan 8.230 nan 0.000 0.431 23 S N -0.881 114.798 115.700 -0.035 0.000 2.353 23 S HA -0.237 4.233 4.470 0.001 0.000 0.222 23 S C 2.155 176.740 174.600 -0.025 0.000 1.035 23 S CA 1.561 59.745 58.200 -0.027 0.000 1.025 23 S CB -0.592 62.594 63.200 -0.023 0.000 0.902 23 S HN 0.661 nan 8.310 nan 0.000 0.440 24 A N 0.293 123.099 122.820 -0.025 0.000 1.902 24 A HA -0.062 4.258 4.320 0.001 0.000 0.217 24 A C 2.386 179.958 177.584 -0.021 0.000 1.181 24 A CA 2.289 54.314 52.037 -0.020 0.000 0.623 24 A CB -1.549 17.439 19.000 -0.020 0.000 0.818 24 A HN 0.611 nan 8.150 nan 0.000 0.443 25 T N 0.006 114.545 114.554 -0.026 0.000 2.746 25 T HA -0.148 4.202 4.350 0.001 0.000 0.267 25 T C 1.949 176.635 174.700 -0.023 0.000 1.039 25 T CA 1.835 63.921 62.100 -0.024 0.000 1.142 25 T CB -0.299 68.550 68.868 -0.032 0.000 0.866 25 T HN 0.458 nan 8.240 nan 0.000 0.444 26 M N 0.211 119.796 119.600 -0.026 0.000 2.132 26 M HA 0.017 4.498 4.480 0.001 0.000 0.263 26 M C 2.425 178.707 176.300 -0.029 0.000 1.065 26 M CA 1.573 56.856 55.300 -0.027 0.000 1.122 26 M CB -0.442 32.141 32.600 -0.028 0.000 1.365 26 M HN 0.224 nan 8.290 nan 0.000 0.411 27 M N -0.505 119.080 119.600 -0.025 0.000 2.159 27 M HA -0.211 4.269 4.480 0.001 0.000 0.263 27 M C 2.148 178.435 176.300 -0.022 0.000 1.063 27 M CA 1.488 56.774 55.300 -0.023 0.000 1.110 27 M CB -0.414 32.177 32.600 -0.016 0.000 1.374 27 M HN 0.048 nan 8.290 nan 0.000 0.411 28 K N 0.703 121.093 120.400 -0.016 0.000 2.062 28 K HA 0.001 4.322 4.320 0.001 0.000 0.205 28 K C 1.876 178.469 176.600 -0.012 0.000 1.051 28 K CA 1.456 57.739 56.287 -0.008 0.000 0.941 28 K CB -0.304 32.194 32.500 -0.003 0.000 0.719 28 K HN 0.244 nan 8.250 nan 0.000 0.440 29 A N 0.030 122.837 122.820 -0.022 0.000 1.908 29 A HA -0.125 4.196 4.320 0.001 0.000 0.218 29 A C 2.264 179.802 177.584 -0.078 0.000 1.181 29 A CA 1.884 53.903 52.037 -0.029 0.000 0.627 29 A CB -0.765 18.221 19.000 -0.025 0.000 0.818 29 A HN 0.124 nan 8.150 nan 0.000 0.445 30 V N 0.055 119.911 119.914 -0.096 0.000 2.307 30 V HA -0.250 3.870 4.120 0.001 0.000 0.245 30 V C 2.417 178.382 176.094 -0.214 0.000 1.045 30 V CA 2.241 64.436 62.300 -0.176 0.000 1.024 30 V CB -0.882 30.877 31.823 -0.107 0.000 0.651 30 V HN 0.649 nan 8.190 nan 0.000 0.449 31 E N 0.112 120.271 120.200 -0.068 0.000 2.051 31 E HA -0.236 4.114 4.350 0.001 0.000 0.192 31 E C 1.796 178.471 176.600 0.125 0.000 0.991 31 E CA 1.587 57.999 56.400 0.021 0.000 0.799 31 E CB -0.198 29.518 29.700 0.026 0.000 0.748 31 E HN 0.562 nan 8.360 nan 0.000 0.449 32 D N -0.736 119.716 120.400 0.088 0.000 2.347 32 D HA -0.024 4.617 4.640 0.001 0.000 0.213 32 D C -0.254 176.187 176.300 0.235 0.000 0.985 32 D CA 0.507 54.592 54.000 0.141 0.000 0.879 32 D CB -0.013 40.830 40.800 0.072 0.000 0.919 32 D HN 0.203 nan 8.370 nan 0.000 0.526 33 H N -1.348 117.732 119.070 0.017 0.000 2.820 33 H HA -0.147 4.409 4.556 0.000 0.000 0.295 33 H C -0.155 175.187 175.328 0.023 0.000 1.187 33 H CA 0.660 56.721 56.048 0.021 0.000 1.144 33 H CB -1.703 28.070 29.762 0.017 0.000 1.354 33 H HN 0.213 nan 8.280 nan 0.000 0.395 34 A N 0.304 123.176 122.820 0.087 0.000 2.374 34 A HA 0.752 5.072 4.320 0.001 0.000 0.317 34 A C -2.347 175.263 177.584 0.044 0.000 1.094 34 A CA -1.398 50.680 52.037 0.068 0.000 0.765 34 A CB 1.973 21.009 19.000 0.060 0.000 1.268 34 A HN 0.092 nan 8.150 nan 0.000 0.438 35 P HA 0.607 nan 4.420 nan 0.000 0.282 35 P C -0.949 176.371 177.300 0.034 0.000 1.259 35 P CA -0.311 62.814 63.100 0.041 0.000 0.826 35 P CB 1.670 33.401 31.700 0.053 0.000 1.064 36 I N 1.185 121.770 120.570 0.026 0.000 2.686 36 I HA 0.326 4.496 4.170 0.001 0.000 0.295 36 I C -1.405 174.724 176.117 0.021 0.000 1.114 36 I CA -1.485 59.828 61.300 0.021 0.000 1.038 36 I CB 2.201 40.209 38.000 0.013 0.000 1.238 36 I HN 0.136 nan 8.210 nan 0.000 0.420 37 L N 8.439 129.674 121.223 0.020 0.000 2.257 37 L HA 0.550 4.891 4.340 0.001 0.000 0.290 37 L C -0.987 175.897 176.870 0.024 0.000 1.044 37 L CA 0.046 54.898 54.840 0.021 0.000 0.810 37 L CB 0.886 42.954 42.059 0.015 0.000 1.193 37 L HN 0.395 nan 8.230 nan 0.000 0.425 38 I N 4.711 125.300 120.570 0.032 0.000 2.315 38 I HA 0.327 4.497 4.170 0.001 0.000 0.291 38 I C 0.102 176.257 176.117 0.064 0.000 1.006 38 I CA -0.344 60.986 61.300 0.051 0.000 1.265 38 I CB 1.317 39.356 38.000 0.065 0.000 1.387 38 I HN 0.672 nan 8.210 nan 0.000 0.475 39 T N 3.563 118.159 114.554 0.070 0.000 2.807 39 T HA 0.552 4.902 4.350 0.001 0.000 0.279 39 T C -0.178 174.574 174.700 0.087 0.000 0.993 39 T CA -1.021 61.115 62.100 0.059 0.000 0.970 39 T CB 1.487 70.377 68.868 0.035 0.000 0.950 39 T HN 0.457 nan 8.240 nan 0.000 0.441 40 R N 2.033 122.561 120.500 0.047 0.000 2.457 40 R HA 0.273 4.614 4.340 0.001 0.000 0.284 40 R C 1.062 177.365 176.300 0.004 0.000 1.024 40 R CA -0.659 55.447 56.100 0.011 0.000 1.025 40 R CB 0.894 31.132 30.300 -0.103 0.000 1.063 40 R HN 0.731 nan 8.270 nan 0.000 0.493 41 Q N 1.627 121.432 119.800 0.007 0.000 2.452 41 Q HA -0.062 4.278 4.340 0.001 0.000 0.214 41 Q C 0.300 176.292 176.000 -0.013 0.000 0.966 41 Q CA 0.492 56.298 55.803 0.005 0.000 0.964 41 Q CB 0.086 28.833 28.738 0.015 0.000 0.992 41 Q HN 0.537 nan 8.270 nan 0.000 0.517 42 N N -2.277 116.405 118.700 -0.029 0.000 2.159 42 N HA 0.103 4.843 4.740 0.001 0.000 0.217 42 N C 1.040 176.533 175.510 -0.028 0.000 1.223 42 N CA 0.780 53.811 53.050 -0.033 0.000 0.896 42 N CB 1.560 40.016 38.487 -0.052 0.000 1.064 42 N HN 0.205 nan 8.380 nan 0.000 0.518 43 G N 1.100 109.887 108.800 -0.022 0.000 2.561 43 G HA2 -0.245 3.716 3.960 0.001 0.000 0.203 43 G HA3 -0.245 3.716 3.960 0.001 0.000 0.203 43 G C -0.376 174.514 174.900 -0.016 0.000 1.101 43 G CA -0.378 44.713 45.100 -0.016 0.000 0.711 43 G HN 0.309 nan 8.290 nan 0.000 0.511 44 E N 1.431 121.615 120.200 -0.027 0.000 2.608 44 E HA 0.463 4.813 4.350 0.001 0.000 0.259 44 E C 0.378 176.973 176.600 -0.007 0.000 0.951 44 E CA 1.352 57.737 56.400 -0.024 0.000 0.945 44 E CB 0.825 30.497 29.700 -0.046 0.000 0.916 44 E HN 1.335 nan 8.360 nan 0.000 0.477 45 A N 2.719 125.540 122.820 0.002 0.000 2.437 45 A HA 0.580 4.900 4.320 0.001 0.000 0.293 45 A C -1.098 176.496 177.584 0.016 0.000 1.038 45 A CA -0.723 51.323 52.037 0.015 0.000 0.708 45 A CB 0.980 19.986 19.000 0.011 0.000 1.251 45 A HN 0.610 nan 8.150 nan 0.000 0.409 46 C N 1.253 120.569 119.300 0.025 0.000 2.634 46 C HA 0.741 5.202 4.460 0.001 0.000 0.313 46 C C 0.208 175.212 174.990 0.024 0.000 1.198 46 C CA -0.646 58.385 59.018 0.022 0.000 1.605 46 C CB 1.572 29.325 27.740 0.021 0.000 2.196 46 C HN 0.722 nan 8.230 nan 0.000 0.486 47 V N 3.075 123.002 119.914 0.022 0.000 2.509 47 V HA 0.491 4.611 4.120 0.001 0.000 0.284 47 V C -0.223 175.881 176.094 0.018 0.000 1.047 47 V CA -0.327 61.989 62.300 0.025 0.000 0.952 47 V CB 1.427 33.272 31.823 0.037 0.000 0.988 47 V HN 0.665 nan 8.190 nan 0.000 0.469 48 L N 7.036 128.269 121.223 0.016 0.000 2.341 48 L HA 0.841 5.181 4.340 0.001 0.000 0.278 48 L C -0.430 176.448 176.870 0.013 0.000 1.005 48 L CA -0.091 54.751 54.840 0.004 0.000 0.818 48 L CB 1.408 43.466 42.059 -0.002 0.000 1.259 48 L HN 0.835 nan 8.230 nan 0.000 0.418 49 M N 2.355 121.963 119.600 0.014 0.000 2.622 49 M HA 0.639 5.119 4.480 0.001 0.000 0.276 49 M C -0.540 175.769 176.300 0.016 0.000 1.265 49 M CA -0.675 54.642 55.300 0.028 0.000 0.850 49 M CB 1.900 34.544 32.600 0.073 0.000 1.720 49 M HN 0.570 nan 8.290 nan 0.000 0.465 50 S N 0.893 116.592 115.700 -0.003 0.000 2.579 50 S HA 0.171 4.642 4.470 0.001 0.000 0.275 50 S C 0.749 175.369 174.600 0.033 0.000 1.345 50 S CA -0.643 57.542 58.200 -0.025 0.000 1.031 50 S CB 1.027 64.163 63.200 -0.107 0.000 0.892 50 S HN 0.828 nan 8.310 nan 0.000 0.529 51 L N 1.487 122.727 121.223 0.028 0.000 2.042 51 L HA -0.070 4.270 4.340 0.001 0.000 0.210 51 L C 2.544 179.481 176.870 0.112 0.000 1.076 51 L CA 2.378 57.268 54.840 0.083 0.000 0.749 51 L CB -1.225 40.861 42.059 0.045 0.000 0.893 51 L HN 1.037 nan 8.230 nan 0.000 0.432 52 E N -0.893 119.337 120.200 0.050 0.000 2.058 52 E HA -0.250 4.101 4.350 0.001 0.000 0.194 52 E C 1.910 178.551 176.600 0.068 0.000 0.997 52 E CA 1.426 57.856 56.400 0.051 0.000 0.801 52 E CB -0.029 29.687 29.700 0.026 0.000 0.746 52 E HN 0.524 nan 8.360 nan 0.000 0.450 53 E N -0.203 120.037 120.200 0.067 0.000 2.106 53 E HA -0.173 4.177 4.350 0.001 0.000 0.192 53 E C 1.811 178.456 176.600 0.076 0.000 0.984 53 E CA 0.758 57.206 56.400 0.081 0.000 0.806 53 E CB -0.426 29.320 29.700 0.077 0.000 0.750 53 E HN 0.439 nan 8.360 nan 0.000 0.458 54 Y N 2.208 122.516 120.300 0.013 0.000 2.145 54 Y HA -0.183 4.367 4.550 0.000 0.000 0.286 54 Y C 1.778 177.689 175.900 0.018 0.000 1.145 54 Y CA 1.969 60.077 58.100 0.014 0.000 1.148 54 Y CB -0.517 37.946 38.460 0.005 0.000 0.981 54 Y HN 0.054 nan 8.280 nan 0.000 0.507 55 N N -0.896 117.755 118.700 -0.082 0.000 2.149 55 N HA -0.230 4.510 4.740 0.001 0.000 0.188 55 N C 2.063 177.485 175.510 -0.148 0.000 1.019 55 N CA 1.182 54.149 53.050 -0.138 0.000 0.857 55 N CB -0.310 38.184 38.487 0.011 0.000 0.997 55 N HN 0.334 nan 8.380 nan 0.000 0.426 56 S N 0.858 116.510 115.700 -0.079 0.000 2.355 56 S HA -0.073 4.398 4.470 0.001 0.000 0.222 56 S C 1.871 176.424 174.600 -0.079 0.000 1.031 56 S CA 0.638 58.810 58.200 -0.047 0.000 0.993 56 S CB -0.257 62.944 63.200 0.002 0.000 0.859 56 S HN 0.258 nan 8.310 nan 0.000 0.453 57 L N 2.046 123.201 121.223 -0.114 0.000 2.046 57 L HA 0.023 4.363 4.340 0.001 0.000 0.208 57 L C 2.312 179.088 176.870 -0.157 0.000 1.077 57 L CA 2.533 57.307 54.840 -0.110 0.000 0.747 57 L CB -1.032 40.975 42.059 -0.087 0.000 0.896 57 L HN 0.361 nan 8.230 nan 0.000 0.432 58 E N -0.074 119.932 120.200 -0.324 0.000 2.072 58 E HA -0.275 4.075 4.350 0.001 0.000 0.191 58 E C 2.123 178.669 176.600 -0.091 0.000 0.985 58 E CA 1.511 57.740 56.400 -0.285 0.000 0.801 58 E CB -0.254 29.110 29.700 -0.560 0.000 0.750 58 E HN 0.577 nan 8.360 nan 0.000 0.452 59 E N -0.565 119.587 120.200 -0.079 0.000 2.153 59 E HA -0.111 4.239 4.350 0.001 0.000 0.194 59 E C 1.822 178.469 176.600 0.078 0.000 0.988 59 E CA 1.839 58.259 56.400 0.033 0.000 0.811 59 E CB -0.516 29.187 29.700 0.005 0.000 0.746 59 E HN 0.304 nan 8.360 nan 0.000 0.466 60 T N -0.104 114.459 114.554 0.015 0.000 2.812 60 T HA -0.039 4.311 4.350 0.001 0.000 0.264 60 T C 1.820 176.525 174.700 0.009 0.000 1.042 60 T CA 1.336 63.441 62.100 0.009 0.000 1.140 60 T CB -0.443 68.420 68.868 -0.008 0.000 0.870 60 T HN 0.335 nan 8.240 nan 0.000 0.445 61 A N 0.702 123.529 122.820 0.012 0.000 1.933 61 A HA -0.087 4.233 4.320 0.001 0.000 0.218 61 A C 2.091 179.696 177.584 0.035 0.000 1.175 61 A CA 1.492 53.538 52.037 0.015 0.000 0.628 61 A CB -1.005 18.004 19.000 0.016 0.000 0.814 61 A HN 0.582 nan 8.150 nan 0.000 0.444 62 Y N 0.686 120.964 120.300 -0.036 0.000 2.128 62 Y HA -0.168 4.382 4.550 0.001 0.000 0.284 62 Y C 1.802 177.691 175.900 -0.018 0.000 1.154 62 Y CA 1.885 59.970 58.100 -0.025 0.000 1.149 62 Y CB -0.416 38.026 38.460 -0.029 0.000 0.976 62 Y HN 0.207 nan 8.280 nan 0.000 0.505 63 L N -0.372 120.713 121.223 -0.231 0.000 2.362 63 L HA -0.151 4.190 4.340 0.001 0.000 0.219 63 L C 1.794 178.538 176.870 -0.209 0.000 1.134 63 L CA 0.793 55.461 54.840 -0.286 0.000 0.807 63 L CB -0.279 41.722 42.059 -0.095 0.000 0.927 63 L HN 0.301 nan 8.230 nan 0.000 0.447 64 L N -1.803 119.336 121.223 -0.140 0.000 2.638 64 L HA 0.103 4.443 4.340 0.001 0.000 0.232 64 L C 2.388 179.205 176.870 -0.089 0.000 1.099 64 L CA -0.038 54.745 54.840 -0.094 0.000 0.883 64 L CB -0.110 41.918 42.059 -0.052 0.000 1.136 64 L HN 0.082 nan 8.230 nan 0.000 0.492 65 R N 0.378 120.814 120.500 -0.107 0.000 2.091 65 R HA -0.099 4.241 4.340 0.001 0.000 0.238 65 R C 1.224 177.480 176.300 -0.073 0.000 1.136 65 R CA 0.979 57.037 56.100 -0.069 0.000 0.959 65 R CB 0.007 30.278 30.300 -0.048 0.000 0.856 65 R HN 0.080 nan 8.270 nan 0.000 0.437 66 S N 0.298 115.929 115.700 -0.116 0.000 2.422 66 S HA 0.168 4.639 4.470 0.001 0.000 0.283 66 S C -1.907 172.650 174.600 -0.071 0.000 1.163 66 S CA -1.744 56.402 58.200 -0.089 0.000 1.054 66 S CB 1.317 64.448 63.200 -0.115 0.000 0.967 66 S HN -0.001 nan 8.310 nan 0.000 0.499 67 P HA -0.150 nan 4.420 nan 0.000 0.216 67 P C 1.356 178.633 177.300 -0.038 0.000 1.154 67 P CA 1.640 64.718 63.100 -0.037 0.000 0.865 67 P CB 0.071 31.756 31.700 -0.025 0.000 0.789 68 A N -0.868 121.929 122.820 -0.038 0.000 1.902 68 A HA -0.251 4.070 4.320 0.001 0.000 0.217 68 A C 2.263 179.821 177.584 -0.043 0.000 1.181 68 A CA 2.272 54.289 52.037 -0.034 0.000 0.623 68 A CB -1.682 17.301 19.000 -0.029 0.000 0.818 68 A HN 0.182 nan 8.150 nan 0.000 0.443 69 N N -0.299 118.364 118.700 -0.061 0.000 2.216 69 N HA 0.023 4.763 4.740 0.001 0.000 0.183 69 N C 1.735 177.203 175.510 -0.068 0.000 1.017 69 N CA 1.430 54.436 53.050 -0.074 0.000 0.861 69 N CB -0.287 38.128 38.487 -0.119 0.000 0.986 69 N HN 0.344 nan 8.380 nan 0.000 0.428 70 A N 0.812 123.591 122.820 -0.068 0.000 1.902 70 A HA -0.161 4.160 4.320 0.001 0.000 0.217 70 A C 2.191 179.751 177.584 -0.039 0.000 1.181 70 A CA 1.421 53.424 52.037 -0.056 0.000 0.623 70 A CB -0.692 18.277 19.000 -0.051 0.000 0.818 70 A HN 0.369 nan 8.150 nan 0.000 0.443 71 R N -0.482 119.997 120.500 -0.034 0.000 2.082 71 R HA -0.156 4.184 4.340 0.001 0.000 0.234 71 R C 2.434 178.720 176.300 -0.024 0.000 1.136 71 R CA 1.814 57.899 56.100 -0.026 0.000 0.935 71 R CB -0.316 29.970 30.300 -0.022 0.000 0.842 71 R HN 0.507 nan 8.270 nan 0.000 0.430 72 R N 0.053 120.537 120.500 -0.026 0.000 2.091 72 R HA -0.155 4.185 4.340 0.001 0.000 0.238 72 R C 2.356 178.642 176.300 -0.022 0.000 1.136 72 R CA 1.447 57.534 56.100 -0.022 0.000 0.959 72 R CB -0.464 29.822 30.300 -0.023 0.000 0.856 72 R HN 0.208 nan 8.270 nan 0.000 0.437 73 L N 0.134 121.340 121.223 -0.028 0.000 2.083 73 L HA -0.115 4.225 4.340 0.001 0.000 0.209 73 L C 2.108 178.966 176.870 -0.021 0.000 1.083 73 L CA 1.627 56.451 54.840 -0.026 0.000 0.752 73 L CB -0.235 41.803 42.059 -0.035 0.000 0.899 73 L HN 0.107 nan 8.230 nan 0.000 0.433 74 M N -0.854 118.733 119.600 -0.022 0.000 2.156 74 M HA -0.135 4.345 4.480 0.001 0.000 0.264 74 M C 1.782 178.073 176.300 -0.014 0.000 1.067 74 M CA 1.412 56.701 55.300 -0.018 0.000 1.131 74 M CB -0.574 32.016 32.600 -0.018 0.000 1.368 74 M HN 0.192 nan 8.290 nan 0.000 0.416 75 D N -1.217 119.174 120.400 -0.014 0.000 2.117 75 D HA -0.131 4.509 4.640 0.001 0.000 0.198 75 D C 2.133 178.427 176.300 -0.010 0.000 0.982 75 D CA 1.456 55.449 54.000 -0.012 0.000 0.828 75 D CB -0.380 40.413 40.800 -0.011 0.000 0.967 75 D HN 0.321 nan 8.370 nan 0.000 0.464 76 S N 0.032 115.725 115.700 -0.011 0.000 2.356 76 S HA -0.109 4.362 4.470 0.001 0.000 0.223 76 S C 1.984 176.579 174.600 -0.009 0.000 1.032 76 S CA 0.600 58.795 58.200 -0.010 0.000 1.005 76 S CB -0.075 63.119 63.200 -0.010 0.000 0.867 76 S HN 0.065 nan 8.310 nan 0.000 0.449 77 I N 1.963 122.527 120.570 -0.010 0.000 2.252 77 I HA -0.104 4.066 4.170 0.001 0.000 0.245 77 I C 2.073 178.185 176.117 -0.008 0.000 1.102 77 I CA 1.333 62.628 61.300 -0.009 0.000 1.385 77 I CB -1.771 36.224 38.000 -0.010 0.000 1.064 77 I HN 0.274 nan 8.210 nan 0.000 0.414 78 D N 1.121 121.516 120.400 -0.009 0.000 2.103 78 D HA -0.148 4.492 4.640 0.001 0.000 0.190 78 D C 2.437 178.733 176.300 -0.007 0.000 0.997 78 D CA 1.687 55.682 54.000 -0.008 0.000 0.833 78 D CB -0.182 40.613 40.800 -0.008 0.000 0.961 78 D HN 0.149 nan 8.370 nan 0.000 0.447 79 S N 0.061 115.757 115.700 -0.007 0.000 2.359 79 S HA -0.147 4.323 4.470 0.001 0.000 0.223 79 S C 2.207 176.804 174.600 -0.005 0.000 1.039 79 S CA 0.735 58.932 58.200 -0.006 0.000 1.042 79 S CB -0.487 62.710 63.200 -0.006 0.000 0.915 79 S HN 0.234 nan 8.310 nan 0.000 0.439 80 L N 1.141 122.361 121.223 -0.005 0.000 2.013 80 L HA -0.201 4.139 4.340 0.001 0.000 0.212 80 L C 2.475 179.342 176.870 -0.005 0.000 1.073 80 L CA 1.445 56.282 54.840 -0.005 0.000 0.753 80 L CB -0.510 41.546 42.059 -0.005 0.000 0.890 80 L HN 0.279 nan 8.230 nan 0.000 0.432 81 K N -0.524 119.872 120.400 -0.005 0.000 2.147 81 K HA -0.085 4.236 4.320 0.001 0.000 0.205 81 K C 1.976 178.573 176.600 -0.005 0.000 1.049 81 K CA 1.337 57.621 56.287 -0.005 0.000 0.936 81 K CB -0.086 32.410 32.500 -0.006 0.000 0.722 81 K HN 0.175 nan 8.250 nan 0.000 0.446 82 S N -0.302 115.395 115.700 -0.005 0.000 2.607 82 S HA 0.050 4.520 4.470 0.001 0.000 0.224 82 S C 1.234 175.831 174.600 -0.004 0.000 0.969 82 S CA 0.664 58.862 58.200 -0.005 0.000 0.927 82 S CB 0.344 63.541 63.200 -0.005 0.000 0.772 82 S HN 0.610 nan 8.310 nan 0.000 0.533 83 G N 1.984 110.782 108.800 -0.004 0.000 2.184 83 G HA2 -0.319 3.642 3.960 0.001 0.000 0.264 83 G HA3 -0.319 3.642 3.960 0.001 0.000 0.264 83 G C 0.591 175.489 174.900 -0.003 0.000 0.975 83 G CA 0.478 45.576 45.100 -0.003 0.000 0.642 83 G HN 0.527 nan 8.290 nan 0.000 0.536 84 K N 0.928 121.326 120.400 -0.003 0.000 2.591 84 K HA 0.264 4.585 4.320 0.001 0.000 0.197 84 K C 1.523 178.121 176.600 -0.003 0.000 1.026 84 K CA 0.254 56.539 56.287 -0.003 0.000 1.127 84 K CB 0.117 32.614 32.500 -0.004 0.000 0.871 84 K HN 0.429 nan 8.250 nan 0.000 0.507 85 G N 0.629 109.427 108.800 -0.003 0.000 2.415 85 G HA2 0.117 4.077 3.960 0.001 0.000 0.269 85 G HA3 0.117 4.077 3.960 0.001 0.000 0.269 85 G C -0.449 174.449 174.900 -0.002 0.000 1.209 85 G CA -0.311 44.787 45.100 -0.003 0.000 0.835 85 G HN -0.040 nan 8.290 nan 0.000 0.534 86 T N 1.461 116.014 114.554 -0.002 0.000 2.837 86 T HA 0.256 4.607 4.350 0.001 0.000 0.285 86 T C 0.132 174.831 174.700 -0.001 0.000 0.984 86 T CA -0.244 61.855 62.100 -0.002 0.000 1.049 86 T CB 1.535 70.402 68.868 -0.002 0.000 0.947 86 T HN 0.587 nan 8.240 nan 0.000 0.472 87 E N 2.907 123.106 120.200 -0.001 0.000 2.229 87 E HA 0.254 4.605 4.350 0.001 0.000 0.283 87 E C -0.635 175.965 176.600 -0.001 0.000 1.030 87 E CA -0.489 55.910 56.400 -0.001 0.000 0.836 87 E CB 0.339 30.038 29.700 -0.001 0.000 1.068 87 E HN 0.285 nan 8.360 nan 0.000 0.401 88 K N 3.292 123.691 120.400 -0.000 0.000 2.527 88 K HA 0.244 4.565 4.320 0.001 0.000 0.260 88 K C -1.210 175.390 176.600 0.000 0.000 0.937 88 K CA -0.848 55.439 56.287 -0.000 0.000 0.826 88 K CB 1.863 34.362 32.500 -0.000 0.000 1.359 88 K HN 0.574 nan 8.250 nan 0.000 0.434 89 D N 1.141 121.541 120.400 0.000 0.000 2.388 89 D HA 0.336 4.977 4.640 0.001 0.000 0.254 89 D C -0.010 176.290 176.300 0.001 0.000 1.111 89 D CA -0.668 53.333 54.000 0.001 0.000 0.993 89 D CB 0.773 41.574 40.800 0.001 0.000 1.118 89 D HN 0.469 nan 8.370 nan 0.000 0.502 90 I N -0.562 120.009 120.570 0.001 0.000 2.556 90 I HA 0.207 4.377 4.170 0.001 0.000 0.284 90 I C -0.055 176.063 176.117 0.002 0.000 1.114 90 I CA -0.502 60.799 61.300 0.002 0.000 1.418 90 I CB 0.527 38.528 38.000 0.002 0.000 1.394 90 I HN 0.132 nan 8.210 nan 0.000 0.552 91 I N 5.116 125.687 120.570 0.002 0.000 2.293 91 I HA 0.183 4.353 4.170 0.001 0.000 0.299 91 I C 0.762 176.881 176.117 0.002 0.000 1.153 91 I CA 0.273 61.574 61.300 0.002 0.000 1.302 91 I CB -0.671 37.330 38.000 0.002 0.000 1.460 91 I HN 0.772 nan 8.210 nan 0.000 0.552 92 E N 0.000 120.201 120.200 0.002 0.000 2.725 92 E HA 0.000 4.350 4.350 0.001 0.000 0.291 92 E CA 0.000 56.401 56.400 0.002 0.000 0.976 92 E CB 0.000 29.701 29.700 0.002 0.000 0.812 92 E HN 0.000 nan 8.360 nan 0.000 0.440