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 3mao_1_A DATA FIRST_RESID -1 DATA SEQUENCE SMXXXXXXXX XEVFQNHFEP GVYVCAKCGY ELFSSRSKYA HSSPWPAFTE DATA SEQUENCE TIHADSVAKR PEHNRSEALK VSCGKCGNGL GHEFLNDGPK PGQSRFSIFS DATA SEQUENCE SSLKFVPKGK ETSA 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 0.000 174.572 174.600 -0.047 0.000 1.055 -1 S CA 0.000 58.180 58.200 -0.033 0.000 1.107 -1 S CB 0.000 63.177 63.200 -0.038 0.000 0.593 11 V N 3.809 123.369 119.914 -0.590 0.000 2.488 11 V HA 0.337 4.456 4.120 -0.001 0.000 0.293 11 V C -0.116 175.713 176.094 -0.442 0.000 1.027 11 V CA -0.448 61.610 62.300 -0.404 0.000 0.862 11 V CB 0.758 32.452 31.823 -0.216 0.000 1.008 11 V HN 0.626 nan 8.190 nan 0.000 0.428 12 F N 1.606 121.518 119.950 -0.064 0.000 2.695 12 F HA 0.147 4.673 4.527 -0.001 0.000 0.303 12 F C 2.080 177.758 175.800 -0.202 0.000 1.091 12 F CA 0.171 58.103 58.000 -0.113 0.000 1.300 12 F CB -0.028 38.937 39.000 -0.058 0.000 1.071 12 F HN 0.570 nan 8.300 nan 0.000 0.578 13 Q N 1.028 120.795 119.800 -0.054 0.000 2.096 13 Q HA -0.236 4.104 4.340 -0.001 0.000 0.208 13 Q C 0.813 176.717 176.000 -0.161 0.000 0.993 13 Q CA 2.026 57.755 55.803 -0.123 0.000 0.862 13 Q CB -0.062 28.601 28.738 -0.125 0.000 0.915 13 Q HN 0.260 nan 8.270 nan 0.000 0.416 14 N N -0.148 118.492 118.700 -0.099 0.000 2.238 14 N HA 0.007 4.746 4.740 -0.001 0.000 0.222 14 N C -0.871 174.580 175.510 -0.099 0.000 1.133 14 N CA 0.064 53.114 53.050 0.000 0.000 0.854 14 N CB 0.409 38.941 38.487 0.074 0.000 1.041 14 N HN 0.300 nan 8.380 nan 0.000 0.510 15 H N -0.101 118.690 119.070 -0.466 0.000 2.552 15 H HA 0.174 4.729 4.556 -0.001 0.000 0.311 15 H C -0.789 174.078 175.328 -0.768 0.000 1.071 15 H CA -0.088 55.742 56.048 -0.364 0.000 1.307 15 H CB 0.350 30.066 29.762 -0.078 0.000 1.416 15 H HN -0.079 nan 8.280 nan 0.000 0.464 16 F N 3.307 123.003 119.950 -0.424 0.000 2.733 16 F HA 0.184 4.710 4.527 -0.001 0.000 0.380 16 F C 0.104 175.725 175.800 -0.299 0.000 1.324 16 F CA -0.610 57.233 58.000 -0.262 0.000 1.178 16 F CB 0.530 39.466 39.000 -0.107 0.000 1.093 16 F HN 0.387 nan 8.300 nan 0.000 0.512 17 E N 1.920 121.807 120.200 -0.522 0.000 2.318 17 E HA 0.316 4.665 4.350 -0.001 0.000 0.265 17 E C -2.422 174.249 176.600 0.119 0.000 1.069 17 E CA -2.270 54.014 56.400 -0.193 0.000 0.893 17 E CB 0.377 29.945 29.700 -0.221 0.000 1.076 17 E HN -0.057 nan 8.360 nan 0.000 0.414 18 P HA 0.296 nan 4.420 nan 0.000 0.276 18 P C -0.155 177.294 177.300 0.249 0.000 1.243 18 P CA 0.081 63.304 63.100 0.205 0.000 0.768 18 P CB 0.794 32.562 31.700 0.114 0.000 0.856 19 G N 1.027 109.935 108.800 0.179 0.000 2.336 19 G HA2 0.368 4.328 3.960 -0.001 0.000 0.286 19 G HA3 0.368 4.328 3.960 -0.001 0.000 0.286 19 G C -2.014 172.810 174.900 -0.127 0.000 1.269 19 G CA -0.472 44.536 45.100 -0.153 0.000 0.873 19 G HN 0.363 nan 8.290 nan 0.000 0.494 20 V N 0.306 119.990 119.914 -0.384 0.000 2.656 20 V HA 0.552 4.672 4.120 -0.001 0.000 0.307 20 V C -1.283 174.636 176.094 -0.292 0.000 1.051 20 V CA -0.719 61.459 62.300 -0.204 0.000 0.893 20 V CB 1.620 33.334 31.823 -0.182 0.000 0.999 20 V HN 0.618 nan 8.190 nan 0.000 0.426 21 Y N 3.779 124.083 120.300 0.007 0.000 2.350 21 Y HA 0.552 5.102 4.550 -0.001 0.000 0.340 21 Y C 0.439 176.297 175.900 -0.069 0.000 1.006 21 Y CA -0.565 57.534 58.100 -0.002 0.000 1.166 21 Y CB 1.544 40.011 38.460 0.011 0.000 1.168 21 Y HN 0.549 nan 8.280 nan 0.000 0.502 22 V N 0.418 120.368 119.914 0.060 0.000 2.975 22 V HA 0.465 4.585 4.120 -0.001 0.000 0.318 22 V C 0.152 176.297 176.094 0.085 0.000 1.077 22 V CA -1.674 60.638 62.300 0.020 0.000 1.000 22 V CB 1.473 33.288 31.823 -0.014 0.000 1.066 22 V HN 0.930 nan 8.190 nan 0.000 0.452 23 C N 3.213 122.560 119.300 0.079 0.000 2.633 23 C HA 0.517 4.977 4.460 -0.001 0.000 0.415 23 C C 1.959 177.012 174.990 0.105 0.000 1.393 23 C CA 0.319 59.400 59.018 0.106 0.000 1.700 23 C CB -0.513 27.291 27.740 0.108 0.000 2.541 23 C HN 1.319 nan 8.230 nan 0.000 0.603 24 A N 4.799 127.695 122.820 0.125 0.000 2.070 24 A HA -0.135 4.185 4.320 -0.001 0.000 0.220 24 A C 2.291 179.923 177.584 0.080 0.000 1.159 24 A CA 1.875 53.981 52.037 0.115 0.000 0.656 24 A CB -0.341 18.742 19.000 0.138 0.000 0.800 24 A HN 0.973 nan 8.150 nan 0.000 0.453 25 K N -0.786 119.656 120.400 0.070 0.000 2.128 25 K HA -0.054 4.266 4.320 -0.001 0.000 0.202 25 K C 1.621 178.245 176.600 0.041 0.000 1.050 25 K CA 1.486 57.802 56.287 0.048 0.000 0.966 25 K CB -0.048 32.475 32.500 0.038 0.000 0.759 25 K HN 0.683 nan 8.250 nan 0.000 0.454 26 C N -2.780 116.549 119.300 0.050 0.000 3.757 26 C HA 0.560 5.020 4.460 -0.001 0.000 0.358 26 C C 1.352 176.381 174.990 0.063 0.000 1.484 26 C CA 0.104 59.147 59.018 0.042 0.000 1.862 26 C CB 0.159 27.913 27.740 0.023 0.000 2.654 26 C HN 0.588 nan 8.230 nan 0.000 0.699 27 G N 0.196 109.044 108.800 0.079 0.000 2.176 27 G HA2 -0.306 3.654 3.960 -0.001 0.000 0.253 27 G HA3 -0.306 3.654 3.960 -0.001 0.000 0.253 27 G C -0.085 174.888 174.900 0.121 0.000 0.979 27 G CA 0.373 45.519 45.100 0.077 0.000 0.641 27 G HN 0.873 nan 8.290 nan 0.000 0.530 28 Y N 1.670 121.966 120.300 -0.008 0.000 2.597 28 Y HA 0.377 4.927 4.550 0.000 0.000 0.336 28 Y C 0.773 176.667 175.900 -0.009 0.000 1.216 28 Y CA -0.098 58.000 58.100 -0.004 0.000 1.463 28 Y CB 0.517 38.967 38.460 -0.016 0.000 1.303 28 Y HN 0.328 nan 8.280 nan 0.000 0.576 29 E N 5.422 125.388 120.200 -0.390 0.000 2.324 29 E HA 0.106 4.456 4.350 -0.001 0.000 0.271 29 E C -0.123 176.184 176.600 -0.488 0.000 1.028 29 E CA 0.218 56.392 56.400 -0.376 0.000 0.890 29 E CB 0.715 30.182 29.700 -0.388 0.000 1.004 29 E HN 0.641 nan 8.360 nan 0.000 0.431 30 L N 1.452 122.424 121.223 -0.418 0.000 2.541 30 L HA 0.347 4.687 4.340 -0.001 0.000 0.187 30 L C -0.080 176.139 176.870 -1.085 0.000 1.098 30 L CA 0.193 54.600 54.840 -0.721 0.000 0.846 30 L CB 0.291 42.002 42.059 -0.579 0.000 1.151 30 L HN 0.406 nan 8.230 nan 0.000 0.492 31 F N -0.522 119.210 119.950 -0.362 0.000 2.561 31 F HA 0.380 4.907 4.527 -0.001 0.000 0.313 31 F C 0.251 175.985 175.800 -0.109 0.000 1.126 31 F CA -0.690 57.044 58.000 -0.443 0.000 0.918 31 F CB 1.863 40.136 39.000 -1.212 0.000 1.199 31 F HN -0.292 nan 8.300 nan 0.000 0.444 32 S N 0.723 116.505 115.700 0.138 0.000 2.584 32 S HA 0.200 4.670 4.470 -0.001 0.000 0.273 32 S C 1.321 176.183 174.600 0.437 0.000 1.311 32 S CA 0.034 58.358 58.200 0.207 0.000 1.034 32 S CB 0.879 64.143 63.200 0.108 0.000 0.939 32 S HN 0.812 nan 8.310 nan 0.000 0.513 33 S N 4.656 120.629 115.700 0.454 0.000 2.402 33 S HA -0.187 4.283 4.470 -0.001 0.000 0.233 33 S C 1.574 176.387 174.600 0.356 0.000 1.030 33 S CA 1.055 59.547 58.200 0.487 0.000 1.003 33 S CB -0.462 62.964 63.200 0.377 0.000 0.813 33 S HN 0.829 nan 8.310 nan 0.000 0.477 34 R N 0.967 121.624 120.500 0.262 0.000 2.235 34 R HA 0.161 4.500 4.340 -0.001 0.000 0.213 34 R C 1.686 178.124 176.300 0.230 0.000 1.059 34 R CA 1.121 57.342 56.100 0.202 0.000 0.997 34 R CB -0.300 30.080 30.300 0.133 0.000 0.884 34 R HN 0.434 nan 8.270 nan 0.000 0.462 35 S N 0.157 116.044 115.700 0.313 0.000 2.535 35 S HA 0.060 4.530 4.470 -0.001 0.000 0.214 35 S C 0.545 175.416 174.600 0.451 0.000 0.980 35 S CA -0.093 58.322 58.200 0.358 0.000 0.907 35 S CB 0.336 63.762 63.200 0.377 0.000 0.790 35 S HN 0.177 nan 8.310 nan 0.000 0.510 36 K N 1.420 122.066 120.400 0.410 0.000 2.185 36 K HA 0.360 4.680 4.320 -0.001 0.000 0.271 36 K C -0.915 175.876 176.600 0.317 0.000 1.013 36 K CA -0.489 55.895 56.287 0.162 0.000 0.943 36 K CB 0.546 33.062 32.500 0.026 0.000 0.998 36 K HN 0.316 nan 8.250 nan 0.000 0.468 37 Y N -0.759 119.597 120.300 0.094 0.000 2.625 37 Y HA 0.609 5.158 4.550 -0.001 0.000 0.338 37 Y C -1.291 174.727 175.900 0.197 0.000 1.123 37 Y CA -1.504 56.668 58.100 0.121 0.000 1.046 37 Y CB 0.824 39.319 38.460 0.057 0.000 1.299 37 Y HN 0.501 nan 8.280 nan 0.000 0.464 38 A N 2.913 125.796 122.820 0.106 0.000 2.363 38 A HA 0.485 4.805 4.320 -0.001 0.000 0.270 38 A C -0.905 176.732 177.584 0.088 0.000 1.121 38 A CA -0.076 52.011 52.037 0.083 0.000 0.800 38 A CB -0.018 18.928 19.000 -0.090 0.000 1.052 38 A HN 0.917 nan 8.150 nan 0.000 0.493 39 H N 1.152 120.171 119.070 -0.085 0.000 2.980 39 H HA 0.321 4.876 4.556 -0.000 0.000 0.367 39 H C 0.846 176.143 175.328 -0.052 0.000 1.206 39 H CA 0.205 56.204 56.048 -0.082 0.000 1.126 39 H CB 2.319 31.954 29.762 -0.211 0.000 1.838 39 H HN 0.689 nan 8.280 nan 0.000 0.552 40 S N 1.520 116.911 115.700 -0.514 0.000 2.489 40 S HA -0.048 4.421 4.470 -0.001 0.000 0.228 40 S C 1.101 175.644 174.600 -0.095 0.000 0.995 40 S CA 0.364 58.404 58.200 -0.266 0.000 0.934 40 S CB -0.076 62.937 63.200 -0.311 0.000 0.771 40 S HN 0.477 nan 8.310 nan 0.000 0.522 41 S N 2.487 118.275 115.700 0.148 0.000 2.584 41 S HA 0.257 4.727 4.470 -0.001 0.000 0.270 41 S C -1.879 172.688 174.600 -0.055 0.000 1.346 41 S CA -1.023 57.278 58.200 0.167 0.000 1.018 41 S CB 0.520 63.961 63.200 0.402 0.000 0.899 41 S HN 0.086 nan 8.310 nan 0.000 0.542 42 P HA 0.091 nan 4.420 nan 0.000 0.230 42 P C -0.447 176.421 177.300 -0.720 0.000 1.158 42 P CA 0.687 63.378 63.100 -0.681 0.000 0.769 42 P CB 0.103 31.062 31.700 -1.234 0.000 0.807 43 W N 0.735 122.018 121.300 -0.029 0.000 2.606 43 W HA 0.303 4.963 4.660 0.001 0.000 0.332 43 W C -2.196 174.242 176.519 -0.136 0.000 1.052 43 W CA -2.447 54.860 57.345 -0.063 0.000 1.223 43 W CB 0.791 30.195 29.460 -0.092 0.000 1.383 43 W HN -0.219 nan 8.180 nan 0.000 0.524 44 P HA 0.118 nan 4.420 nan 0.000 0.265 44 P C -0.649 176.401 177.300 -0.417 0.000 1.187 44 P CA 0.388 63.319 63.100 -0.283 0.000 0.766 44 P CB 0.866 32.404 31.700 -0.269 0.000 0.820 45 A N 3.432 125.805 122.820 -0.745 0.000 2.343 45 A HA 0.765 5.085 4.320 -0.001 0.000 0.316 45 A C -1.068 175.998 177.584 -0.864 0.000 1.104 45 A CA -0.496 51.118 52.037 -0.705 0.000 0.768 45 A CB 0.538 18.988 19.000 -0.917 0.000 1.213 45 A HN 0.390 nan 8.150 nan 0.000 0.456 46 F N 0.205 120.103 119.950 -0.086 0.000 2.588 46 F HA 0.491 5.018 4.527 -0.000 0.000 0.314 46 F C 1.455 177.505 175.800 0.418 0.000 1.069 46 F CA -0.093 57.967 58.000 0.100 0.000 0.931 46 F CB 2.609 41.452 39.000 -0.262 0.000 1.260 46 F HN 0.577 nan 8.300 nan 0.000 0.465 47 T N -3.037 111.877 114.554 0.599 0.000 3.037 47 T HA 0.247 4.597 4.350 -0.001 0.000 0.251 47 T C -0.043 174.972 174.700 0.525 0.000 1.079 47 T CA 0.433 62.830 62.100 0.494 0.000 1.067 47 T CB -0.205 68.816 68.868 0.255 0.000 0.948 47 T HN 0.740 nan 8.240 nan 0.000 0.496 48 E N 0.529 120.958 120.200 0.382 0.000 2.416 48 E HA 0.466 4.816 4.350 -0.001 0.000 0.280 48 E C -1.089 175.469 176.600 -0.070 0.000 1.055 48 E CA -1.142 55.349 56.400 0.152 0.000 0.825 48 E CB 0.902 30.685 29.700 0.139 0.000 1.312 48 E HN 0.140 nan 8.360 nan 0.000 0.452 49 T N -1.073 113.292 114.554 -0.314 0.000 2.912 49 T HA 0.442 4.792 4.350 -0.001 0.000 0.280 49 T C 1.220 175.700 174.700 -0.367 0.000 0.989 49 T CA -0.776 60.994 62.100 -0.550 0.000 0.995 49 T CB 0.750 69.222 68.868 -0.661 0.000 1.077 49 T HN 0.540 nan 8.240 nan 0.000 0.531 50 I N 0.110 120.383 120.570 -0.494 0.000 2.193 50 I HA -0.003 4.166 4.170 -0.001 0.000 0.240 50 I C 0.933 176.751 176.117 -0.498 0.000 1.084 50 I CA 0.864 61.857 61.300 -0.511 0.000 1.365 50 I CB -0.149 37.421 38.000 -0.718 0.000 1.064 50 I HN 0.593 nan 8.210 nan 0.000 0.410 51 H N -0.621 118.296 119.070 -0.254 0.000 2.616 51 H HA 0.375 4.931 4.556 -0.001 0.000 0.353 51 H C 0.826 176.093 175.328 -0.102 0.000 1.170 51 H CA -0.262 55.692 56.048 -0.157 0.000 1.212 51 H CB 1.624 31.292 29.762 -0.156 0.000 1.653 51 H HN 0.019 nan 8.280 nan 0.000 0.537 52 A N 1.321 124.197 122.820 0.093 0.000 1.972 52 A HA -0.181 4.139 4.320 -0.001 0.000 0.219 52 A C 1.180 178.798 177.584 0.057 0.000 1.169 52 A CA 1.861 53.928 52.037 0.050 0.000 0.635 52 A CB -0.381 18.646 19.000 0.045 0.000 0.810 52 A HN 0.728 nan 8.150 nan 0.000 0.446 53 D N -1.488 118.973 120.400 0.102 0.000 2.388 53 D HA 0.182 4.821 4.640 -0.001 0.000 0.221 53 D C 1.130 177.538 176.300 0.180 0.000 1.133 53 D CA 0.576 54.636 54.000 0.100 0.000 0.831 53 D CB -0.389 40.447 40.800 0.060 0.000 0.962 53 D HN 0.153 nan 8.370 nan 0.000 0.502 54 S N -0.426 115.365 115.700 0.151 0.000 2.370 54 S HA -0.047 4.423 4.470 -0.001 0.000 0.226 54 S C 1.118 175.731 174.600 0.021 0.000 1.033 54 S CA 1.120 59.379 58.200 0.099 0.000 1.011 54 S CB -0.162 62.886 63.200 -0.254 0.000 0.852 54 S HN 0.529 nan 8.310 nan 0.000 0.457 55 V N -1.767 118.127 119.914 -0.033 0.000 2.769 55 V HA 0.951 5.070 4.120 -0.001 0.000 0.312 55 V C -0.540 175.570 176.094 0.026 0.000 1.061 55 V CA -1.282 61.016 62.300 -0.003 0.000 0.931 55 V CB 1.564 33.395 31.823 0.014 0.000 1.010 55 V HN 0.173 nan 8.190 nan 0.000 0.433 56 A N 3.460 126.293 122.820 0.022 0.000 2.312 56 A HA 0.832 5.151 4.320 -0.001 0.000 0.326 56 A C -0.147 177.448 177.584 0.018 0.000 1.172 56 A CA -0.839 51.206 52.037 0.015 0.000 0.821 56 A CB 0.934 19.933 19.000 -0.002 0.000 1.166 56 A HN 0.949 nan 8.150 nan 0.000 0.493 57 K N 1.259 121.667 120.400 0.012 0.000 2.259 57 K HA 0.706 5.026 4.320 -0.001 0.000 0.249 57 K C -0.815 175.769 176.600 -0.026 0.000 0.942 57 K CA -0.589 55.697 56.287 -0.003 0.000 0.816 57 K CB 2.522 35.029 32.500 0.012 0.000 1.155 57 K HN 0.756 nan 8.250 nan 0.000 0.428 58 R N 1.228 121.694 120.500 -0.056 0.000 2.740 58 R HA 0.388 4.727 4.340 -0.001 0.000 0.273 58 R C -2.773 173.450 176.300 -0.128 0.000 0.998 58 R CA -2.221 53.836 56.100 -0.073 0.000 0.900 58 R CB 1.678 31.939 30.300 -0.065 0.000 1.223 58 R HN 0.411 nan 8.270 nan 0.000 0.466 59 P HA -0.038 nan 4.420 nan 0.000 0.266 59 P C -0.784 176.288 177.300 -0.379 0.000 1.195 59 P CA 0.020 62.927 63.100 -0.321 0.000 0.768 59 P CB 0.659 32.050 31.700 -0.516 0.000 0.838 60 E N 1.724 121.770 120.200 -0.256 0.000 2.028 60 E HA 0.091 4.441 4.350 -0.001 0.000 0.266 60 E C 0.625 177.150 176.600 -0.124 0.000 0.962 60 E CA -0.255 56.059 56.400 -0.143 0.000 0.784 60 E CB -0.320 29.376 29.700 -0.006 0.000 1.114 60 E HN 0.298 nan 8.360 nan 0.000 0.414 61 H N 3.203 122.290 119.070 0.030 0.000 2.491 61 H HA 0.021 4.577 4.556 -0.001 0.000 0.290 61 H C 0.263 175.607 175.328 0.026 0.000 1.050 61 H CA 0.808 56.871 56.048 0.024 0.000 1.309 61 H CB 0.467 30.241 29.762 0.020 0.000 1.392 61 H HN 0.433 nan 8.280 nan 0.000 0.554 62 N N 0.501 119.280 118.700 0.132 0.000 2.235 62 N HA 0.018 4.758 4.740 -0.001 0.000 0.209 62 N C 0.226 175.774 175.510 0.063 0.000 1.122 62 N CA 0.076 53.181 53.050 0.091 0.000 0.845 62 N CB 1.181 39.717 38.487 0.081 0.000 1.004 62 N HN 0.260 nan 8.380 nan 0.000 0.499 63 R N 0.984 121.519 120.500 0.058 0.000 2.538 63 R HA 0.201 4.541 4.340 -0.001 0.000 0.292 63 R C -0.403 175.931 176.300 0.056 0.000 1.008 63 R CA -0.393 55.740 56.100 0.055 0.000 0.896 63 R CB 1.076 31.417 30.300 0.069 0.000 1.187 63 R HN 0.022 nan 8.270 nan 0.000 0.440 64 S N 2.947 118.677 115.700 0.050 0.000 2.573 64 S HA 0.055 4.524 4.470 -0.001 0.000 0.277 64 S C -0.098 174.539 174.600 0.062 0.000 1.346 64 S CA -0.001 58.227 58.200 0.046 0.000 1.034 64 S CB 0.639 63.860 63.200 0.035 0.000 0.879 64 S HN 0.847 nan 8.310 nan 0.000 0.528 65 E N -0.704 119.525 120.200 0.048 0.000 2.360 65 E HA -0.198 4.152 4.350 -0.001 0.000 0.238 65 E C -0.204 176.452 176.600 0.092 0.000 1.186 65 E CA 0.674 57.108 56.400 0.057 0.000 0.719 65 E CB -2.061 27.675 29.700 0.060 0.000 1.236 65 E HN 1.019 nan 8.360 nan 0.000 0.386 66 A N 0.678 123.522 122.820 0.040 0.000 2.488 66 A HA 0.735 5.054 4.320 -0.001 0.000 0.295 66 A C -0.747 176.784 177.584 -0.089 0.000 1.045 66 A CA -0.671 51.351 52.037 -0.025 0.000 0.703 66 A CB 1.304 20.346 19.000 0.069 0.000 1.271 66 A HN 0.110 nan 8.150 nan 0.000 0.400 67 L N 1.314 122.437 121.223 -0.166 0.000 2.341 67 L HA 0.561 4.901 4.340 -0.001 0.000 0.267 67 L C -0.040 176.727 176.870 -0.172 0.000 1.009 67 L CA -0.931 53.821 54.840 -0.146 0.000 0.819 67 L CB 2.282 44.261 42.059 -0.134 0.000 1.323 67 L HN 0.700 nan 8.230 nan 0.000 0.425 68 K N 1.385 121.681 120.400 -0.173 0.000 2.174 68 K HA 0.546 4.865 4.320 -0.001 0.000 0.275 68 K C -0.807 175.688 176.600 -0.176 0.000 1.015 68 K CA -0.538 55.584 56.287 -0.273 0.000 0.933 68 K CB 1.778 34.151 32.500 -0.213 0.000 1.025 68 K HN 0.418 nan 8.250 nan 0.000 0.463 69 V N -1.088 118.723 119.914 -0.171 0.000 2.735 69 V HA 0.696 4.815 4.120 -0.001 0.000 0.310 69 V C -0.479 175.608 176.094 -0.012 0.000 1.061 69 V CA -0.752 61.534 62.300 -0.024 0.000 0.913 69 V CB 1.597 33.493 31.823 0.121 0.000 1.005 69 V HN 0.878 nan 8.190 nan 0.000 0.428 70 S N 2.338 118.047 115.700 0.015 0.000 2.667 70 S HA 0.571 5.041 4.470 -0.001 0.000 0.292 70 S C -0.145 174.473 174.600 0.030 0.000 1.126 70 S CA -0.614 57.599 58.200 0.022 0.000 0.881 70 S CB 1.352 64.554 63.200 0.002 0.000 1.132 70 S HN 1.594 nan 8.310 nan 0.000 0.492 71 C N 1.850 121.171 119.300 0.034 0.000 2.634 71 C HA 0.531 4.991 4.460 -0.001 0.000 0.418 71 C C 1.999 176.993 174.990 0.006 0.000 1.373 71 C CA 0.594 59.633 59.018 0.034 0.000 1.756 71 C CB -0.916 26.851 27.740 0.046 0.000 2.589 71 C HN 1.091 nan 8.230 nan 0.000 0.602 72 G N 4.012 112.819 108.800 0.012 0.000 2.509 72 G HA2 -0.142 3.818 3.960 -0.001 0.000 0.218 72 G HA3 -0.142 3.818 3.960 -0.001 0.000 0.218 72 G C 1.529 176.354 174.900 -0.126 0.000 1.124 72 G CA 0.820 45.900 45.100 -0.033 0.000 0.776 72 G HN 0.857 nan 8.290 nan 0.000 0.547 73 K N -0.200 120.086 120.400 -0.189 0.000 2.141 73 K HA 0.022 4.341 4.320 -0.001 0.000 0.202 73 K C 2.210 178.726 176.600 -0.141 0.000 1.045 73 K CA 1.262 57.384 56.287 -0.275 0.000 0.971 73 K CB -0.079 32.143 32.500 -0.464 0.000 0.795 73 K HN 0.360 nan 8.250 nan 0.000 0.459 74 C N -1.757 117.494 119.300 -0.080 0.000 3.228 74 C HA 0.556 5.016 4.460 -0.001 0.000 0.290 74 C C 1.394 176.368 174.990 -0.027 0.000 1.301 74 C CA 0.074 59.064 59.018 -0.047 0.000 1.703 74 C CB -0.060 27.665 27.740 -0.025 0.000 2.141 74 C HN 0.666 nan 8.230 nan 0.000 0.656 75 G N 1.846 110.633 108.800 -0.021 0.000 2.179 75 G HA2 -0.282 3.678 3.960 -0.001 0.000 0.260 75 G HA3 -0.282 3.678 3.960 -0.001 0.000 0.260 75 G C -0.188 174.713 174.900 0.002 0.000 0.977 75 G CA 0.435 45.528 45.100 -0.011 0.000 0.641 75 G HN 0.765 nan 8.290 nan 0.000 0.533 76 N N 1.198 119.905 118.700 0.012 0.000 2.458 76 N HA 0.454 5.194 4.740 -0.001 0.000 0.258 76 N C 1.042 176.574 175.510 0.036 0.000 1.219 76 N CA 1.131 54.195 53.050 0.023 0.000 0.902 76 N CB 0.490 38.999 38.487 0.036 0.000 1.076 76 N HN 0.652 nan 8.380 nan 0.000 0.455 77 G N 2.509 111.329 108.800 0.033 0.000 2.398 77 G HA2 0.276 4.235 3.960 -0.001 0.000 0.246 77 G HA3 0.276 4.235 3.960 -0.001 0.000 0.246 77 G C 0.790 175.758 174.900 0.113 0.000 1.289 77 G CA -0.274 44.854 45.100 0.047 0.000 0.869 77 G HN 0.672 nan 8.290 nan 0.000 0.543 78 L N 1.943 123.235 121.223 0.115 0.000 2.547 78 L HA 0.442 4.781 4.340 -0.001 0.000 0.218 78 L C 1.588 178.540 176.870 0.138 0.000 1.048 78 L CA 0.718 55.664 54.840 0.178 0.000 0.859 78 L CB -0.006 42.154 42.059 0.168 0.000 1.128 78 L HN 0.847 nan 8.230 nan 0.000 0.483 79 G N -1.374 107.383 108.800 -0.071 0.000 2.384 79 G HA2 0.035 3.995 3.960 -0.001 0.000 0.113 79 G HA3 0.035 3.995 3.960 -0.001 0.000 0.113 79 G C -1.516 173.009 174.900 -0.626 0.000 1.224 79 G CA -0.720 44.158 45.100 -0.370 0.000 1.126 79 G HN 0.163 nan 8.290 nan 0.000 0.461 80 H N 0.102 118.970 119.070 -0.336 0.000 2.895 80 H HA 0.710 5.266 4.556 -0.001 0.000 0.373 80 H C -0.922 174.076 175.328 -0.550 0.000 1.174 80 H CA -0.445 55.284 56.048 -0.531 0.000 1.144 80 H CB 2.405 31.586 29.762 -0.969 0.000 1.793 80 H HN 0.553 nan 8.280 nan 0.000 0.551 81 E N 2.272 122.171 120.200 -0.501 0.000 2.129 81 E HA 0.261 4.610 4.350 -0.001 0.000 0.268 81 E C -1.219 175.022 176.600 -0.598 0.000 0.900 81 E CA -0.704 55.308 56.400 -0.645 0.000 0.755 81 E CB 0.593 29.889 29.700 -0.675 0.000 1.117 81 E HN 0.327 nan 8.360 nan 0.000 0.410 82 F N 4.934 124.753 119.950 -0.218 0.000 2.371 82 F HA 0.275 4.802 4.527 0.000 0.000 0.363 82 F C 0.237 175.954 175.800 -0.138 0.000 1.122 82 F CA -0.623 57.294 58.000 -0.138 0.000 1.129 82 F CB 0.587 39.525 39.000 -0.103 0.000 1.173 82 F HN 0.325 nan 8.300 nan 0.000 0.489 83 L N 5.078 126.327 121.223 0.043 0.000 2.410 83 L HA 0.140 4.479 4.340 -0.001 0.000 0.273 83 L C 0.528 177.419 176.870 0.035 0.000 1.152 83 L CA -0.288 54.553 54.840 0.001 0.000 0.855 83 L CB 0.105 42.161 42.059 -0.006 0.000 1.129 83 L HN 0.670 nan 8.230 nan 0.000 0.463 84 N N 1.850 120.563 118.700 0.022 0.000 2.747 84 N HA -0.225 4.515 4.740 -0.001 0.000 0.249 84 N C 0.070 175.601 175.510 0.035 0.000 1.107 84 N CA 1.216 54.281 53.050 0.025 0.000 0.707 84 N CB -1.030 37.469 38.487 0.021 0.000 1.054 84 N HN 0.765 nan 8.380 nan 0.000 0.555 85 D N -0.868 119.565 120.400 0.054 0.000 2.503 85 D HA 0.238 4.878 4.640 -0.001 0.000 0.218 85 D C 1.146 177.501 176.300 0.091 0.000 1.183 85 D CA 0.417 54.459 54.000 0.068 0.000 0.827 85 D CB 0.315 41.164 40.800 0.081 0.000 1.034 85 D HN 0.405 nan 8.370 nan 0.000 0.510 86 G N 0.520 109.356 108.800 0.060 0.000 2.535 86 G HA2 0.244 4.203 3.960 -0.001 0.000 0.282 86 G HA3 0.244 4.203 3.960 -0.001 0.000 0.282 86 G C -1.381 173.471 174.900 -0.080 0.000 1.350 86 G CA -0.687 44.421 45.100 0.013 0.000 1.039 86 G HN -0.023 nan 8.290 nan 0.000 0.509 87 P HA 0.107 nan 4.420 nan 0.000 0.222 87 P C 0.263 177.485 177.300 -0.130 0.000 1.153 87 P CA 1.008 63.952 63.100 -0.260 0.000 0.798 87 P CB 0.338 31.717 31.700 -0.535 0.000 0.796 88 K N -0.344 119.992 120.400 -0.106 0.000 2.267 88 K HA 0.476 4.795 4.320 -0.001 0.000 0.246 88 K C -2.698 173.885 176.600 -0.027 0.000 0.954 88 K CA -2.943 53.312 56.287 -0.053 0.000 0.824 88 K CB 0.034 32.508 32.500 -0.044 0.000 1.167 88 K HN -0.203 nan 8.250 nan 0.000 0.431 89 P HA -0.004 nan 4.420 nan 0.000 0.262 89 P C 0.692 177.994 177.300 0.003 0.000 1.182 89 P CA 1.085 64.183 63.100 -0.003 0.000 0.761 89 P CB 0.307 32.006 31.700 -0.002 0.000 0.795 90 G N 1.668 110.473 108.800 0.009 0.000 2.234 90 G HA2 -0.266 3.693 3.960 -0.001 0.000 0.260 90 G HA3 -0.266 3.693 3.960 -0.001 0.000 0.260 90 G C 0.204 175.117 174.900 0.022 0.000 0.987 90 G CA -0.231 44.878 45.100 0.015 0.000 0.625 90 G HN 0.579 nan 8.290 nan 0.000 0.532 91 Q N 0.697 120.509 119.800 0.019 0.000 2.354 91 Q HA 0.552 4.892 4.340 -0.001 0.000 0.244 91 Q C 0.194 176.216 176.000 0.038 0.000 0.969 91 Q CA 0.139 55.963 55.803 0.036 0.000 0.885 91 Q CB 0.992 29.739 28.738 0.016 0.000 1.241 91 Q HN 0.316 nan 8.270 nan 0.000 0.461 92 S N 0.784 116.515 115.700 0.053 0.000 2.632 92 S HA 0.319 4.789 4.470 -0.001 0.000 0.271 92 S C -0.208 174.439 174.600 0.079 0.000 1.260 92 S CA -0.641 57.551 58.200 -0.014 0.000 1.010 92 S CB 0.894 63.959 63.200 -0.225 0.000 0.965 92 S HN 0.427 nan 8.310 nan 0.000 0.534 93 R N 1.487 122.027 120.500 0.067 0.000 2.239 93 R HA 0.329 4.669 4.340 -0.001 0.000 0.332 93 R C -1.647 174.683 176.300 0.050 0.000 0.988 93 R CA -0.369 55.839 56.100 0.181 0.000 0.859 93 R CB 0.041 30.451 30.300 0.184 0.000 1.148 93 R HN 0.481 nan 8.270 nan 0.000 0.482 94 F N 2.498 122.535 119.950 0.145 0.000 2.444 94 F HA 0.167 4.693 4.527 -0.001 0.000 0.360 94 F C 0.817 176.613 175.800 -0.008 0.000 1.106 94 F CA 0.152 58.188 58.000 0.059 0.000 1.170 94 F CB 1.659 40.717 39.000 0.097 0.000 1.113 94 F HN 0.356 nan 8.300 nan 0.000 0.521 95 S N 5.821 121.577 115.700 0.093 0.000 2.498 95 S HA 0.654 5.124 4.470 -0.001 0.000 0.324 95 S C -0.787 173.774 174.600 -0.066 0.000 1.071 95 S CA -0.667 57.564 58.200 0.052 0.000 1.113 95 S CB -0.173 63.138 63.200 0.185 0.000 0.976 95 S HN 0.380 nan 8.310 nan 0.000 0.462 96 I N 4.442 125.005 120.570 -0.011 0.000 2.569 96 I HA 0.431 4.600 4.170 -0.001 0.000 0.296 96 I C -0.486 175.677 176.117 0.076 0.000 1.028 96 I CA -0.966 60.330 61.300 -0.007 0.000 1.082 96 I CB 1.346 39.389 38.000 0.071 0.000 1.264 96 I HN 0.509 nan 8.210 nan 0.000 0.429 97 F N 3.317 123.338 119.950 0.118 0.000 2.578 97 F HA 0.048 4.574 4.527 -0.001 0.000 0.381 97 F C 1.945 177.918 175.800 0.289 0.000 1.069 97 F CA 0.554 58.693 58.000 0.232 0.000 1.231 97 F CB 0.315 39.391 39.000 0.127 0.000 1.086 97 F HN 0.483 nan 8.300 nan 0.000 0.564 98 S N 1.026 117.041 115.700 0.527 0.000 2.382 98 S HA -0.197 4.272 4.470 -0.001 0.000 0.228 98 S C 2.209 177.026 174.600 0.362 0.000 1.027 98 S CA 1.420 59.888 58.200 0.446 0.000 0.991 98 S CB -0.362 62.911 63.200 0.123 0.000 0.823 98 S HN 0.781 nan 8.310 nan 0.000 0.469 99 S N 1.858 117.719 115.700 0.268 0.000 2.469 99 S HA -0.072 4.397 4.470 -0.001 0.000 0.238 99 S C 1.721 176.436 174.600 0.191 0.000 0.998 99 S CA 1.039 59.340 58.200 0.168 0.000 0.957 99 S CB -0.524 62.718 63.200 0.070 0.000 0.764 99 S HN 0.597 nan 8.310 nan 0.000 0.514 100 S N 0.496 116.353 115.700 0.262 0.000 2.593 100 S HA 0.365 4.834 4.470 -0.001 0.000 0.217 100 S C 0.340 175.089 174.600 0.248 0.000 0.966 100 S CA -0.576 57.761 58.200 0.227 0.000 0.914 100 S CB -0.489 62.864 63.200 0.254 0.000 0.776 100 S HN 0.493 nan 8.310 nan 0.000 0.523 101 L N 1.193 122.615 121.223 0.332 0.000 2.341 101 L HA 0.636 4.975 4.340 -0.001 0.000 0.267 101 L C -0.279 176.828 176.870 0.395 0.000 1.009 101 L CA -0.852 54.201 54.840 0.355 0.000 0.819 101 L CB 1.923 44.224 42.059 0.403 0.000 1.323 101 L HN -0.007 nan 8.230 nan 0.000 0.425 102 K N 2.027 122.596 120.400 0.281 0.000 2.345 102 K HA 0.372 4.692 4.320 -0.001 0.000 0.255 102 K C -1.702 174.986 176.600 0.147 0.000 0.934 102 K CA -0.527 55.913 56.287 0.254 0.000 0.801 102 K CB 1.934 34.524 32.500 0.150 0.000 1.137 102 K HN 0.367 nan 8.250 nan 0.000 0.424 103 F N 4.489 124.402 119.950 -0.062 0.000 2.411 103 F HA 0.294 4.821 4.527 -0.001 0.000 0.350 103 F C -0.656 175.034 175.800 -0.184 0.000 1.114 103 F CA -0.578 57.207 58.000 -0.359 0.000 1.135 103 F CB 0.926 39.626 39.000 -0.501 0.000 1.120 103 F HN 0.111 nan 8.300 nan 0.000 0.495 104 V N 8.735 128.123 119.914 -0.876 0.000 2.318 104 V HA 0.314 4.434 4.120 -0.001 0.000 0.271 104 V C -2.207 173.265 176.094 -1.037 0.000 1.030 104 V CA -1.774 60.120 62.300 -0.677 0.000 0.844 104 V CB 0.684 32.273 31.823 -0.391 0.000 1.015 104 V HN 0.619 nan 8.190 nan 0.000 0.460 105 P HA 0.262 nan 4.420 nan 0.000 0.279 105 P C -0.477 176.673 177.300 -0.251 0.000 1.239 105 P CA -0.742 62.053 63.100 -0.508 0.000 0.789 105 P CB 0.730 32.406 31.700 -0.040 0.000 0.933 106 K N 2.238 122.545 120.400 -0.155 0.000 2.484 106 K HA 0.308 4.628 4.320 -0.001 0.000 0.280 106 K C 1.359 177.935 176.600 -0.040 0.000 1.013 106 K CA 1.460 57.699 56.287 -0.081 0.000 1.029 106 K CB -0.937 31.543 32.500 -0.033 0.000 0.902 106 K HN 0.721 nan 8.250 nan 0.000 0.481 107 G N 3.835 112.611 108.800 -0.040 0.000 2.253 107 G HA2 -0.303 3.656 3.960 -0.001 0.000 0.251 107 G HA3 -0.303 3.656 3.960 -0.001 0.000 0.251 107 G C 0.266 175.157 174.900 -0.016 0.000 0.998 107 G CA 0.610 45.699 45.100 -0.019 0.000 0.621 107 G HN 0.601 nan 8.290 nan 0.000 0.524 108 K N -0.112 120.272 120.400 -0.027 0.000 2.734 108 K HA 0.257 4.577 4.320 -0.001 0.000 0.200 108 K C -0.097 176.490 176.600 -0.023 0.000 1.120 108 K CA -0.352 55.930 56.287 -0.009 0.000 1.067 108 K CB 1.094 33.605 32.500 0.020 0.000 0.771 108 K HN 0.121 nan 8.250 nan 0.000 0.481 109 E N 3.084 123.257 120.200 -0.044 0.000 1.852 109 E HA 0.004 4.354 4.350 -0.001 0.000 0.276 109 E C -0.285 176.301 176.600 -0.023 0.000 1.163 109 E CA -0.015 56.357 56.400 -0.047 0.000 1.117 109 E CB -0.399 29.260 29.700 -0.068 0.000 1.124 109 E HN 0.255 nan 8.360 nan 0.000 0.458 110 T N -0.655 113.893 114.554 -0.009 0.000 2.816 110 T HA 0.440 4.789 4.350 -0.001 0.000 0.282 110 T C 0.621 175.321 174.700 0.000 0.000 0.993 110 T CA -0.857 61.242 62.100 -0.002 0.000 0.994 110 T CB 1.071 69.944 68.868 0.007 0.000 1.025 110 T HN 0.147 nan 8.240 nan 0.000 0.529 111 S N 0.518 116.219 115.700 0.002 0.000 2.600 111 S HA 0.546 5.016 4.470 -0.001 0.000 0.265 111 S C 0.886 175.490 174.600 0.007 0.000 1.325 111 S CA -0.596 57.605 58.200 0.003 0.000 1.002 111 S CB 0.310 63.511 63.200 0.002 0.000 0.921 111 S HN 1.059 nan 8.310 nan 0.000 0.554 112 A N 0.000 122.824 122.820 0.007 0.000 2.254 112 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 112 A CA 0.000 52.043 52.037 0.010 0.000 0.836 112 A CB 0.000 19.006 19.000 0.010 0.000 0.831 112 A HN 0.000 nan 8.150 nan 0.000 0.486