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 2r4h_1_B DATA FIRST_RESID 2 DATA SEQUENCE DFYTVELERG AKGFGFSLRG GREYNMDLYV LRLAEDGPAE RSGKMRIGDE DATA SEQUENCE ILEINGETTK NMKHSRAIEL IKNGGRRVRL FLKRGETSV 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 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.061 176.300 -0.399 0.000 2.045 2 D CA 0.000 53.868 54.000 -0.220 0.000 0.868 2 D CB 0.000 40.790 40.800 -0.017 0.000 0.688 3 F N 0.287 120.294 119.950 0.095 0.000 2.540 3 F HA 0.784 5.308 4.527 -0.006 0.000 0.317 3 F C -0.286 175.625 175.800 0.185 0.000 1.104 3 F CA -0.509 57.501 58.000 0.016 0.000 0.913 3 F CB 2.346 41.401 39.000 0.092 0.000 1.170 3 F HN 0.778 nan 8.300 nan 0.000 0.450 4 Y N -0.439 119.929 120.300 0.115 0.000 2.581 4 Y HA 0.713 5.258 4.550 -0.009 0.000 0.337 4 Y C -0.970 175.053 175.900 0.205 0.000 1.108 4 Y CA -1.462 56.731 58.100 0.156 0.000 1.033 4 Y CB 1.161 39.644 38.460 0.039 0.000 1.318 4 Y HN 0.571 nan 8.280 nan 0.000 0.459 5 T N 0.515 115.246 114.554 0.296 0.000 2.895 5 T HA 0.762 5.106 4.350 -0.010 0.000 0.283 5 T C -1.294 173.529 174.700 0.204 0.000 1.014 5 T CA -0.735 61.484 62.100 0.199 0.000 1.037 5 T CB 1.579 70.548 68.868 0.167 0.000 1.006 5 T HN 1.221 nan 8.240 nan 0.000 0.468 6 V N 1.285 121.260 119.914 0.102 0.000 2.932 6 V HA 0.650 4.764 4.120 -0.010 0.000 0.307 6 V C -1.822 174.290 176.094 0.030 0.000 1.147 6 V CA -0.728 61.630 62.300 0.097 0.000 0.951 6 V CB 2.395 34.293 31.823 0.125 0.000 1.031 6 V HN 1.096 nan 8.190 nan 0.000 0.426 7 E N 5.017 125.240 120.200 0.038 0.000 2.210 7 E HA 0.697 5.040 4.350 -0.010 0.000 0.266 7 E C -1.315 175.317 176.600 0.054 0.000 0.883 7 E CA -0.231 56.184 56.400 0.025 0.000 0.761 7 E CB 2.143 31.863 29.700 0.033 0.000 1.156 7 E HN 0.626 nan 8.360 nan 0.000 0.412 8 L N 1.351 122.613 121.223 0.065 0.000 2.346 8 L HA 0.487 4.821 4.340 -0.010 0.000 0.276 8 L C -0.140 176.916 176.870 0.310 0.000 1.006 8 L CA -1.006 53.943 54.840 0.182 0.000 0.817 8 L CB 2.043 44.249 42.059 0.245 0.000 1.272 8 L HN 0.294 nan 8.230 nan 0.000 0.421 9 E N 1.648 122.016 120.200 0.280 0.000 2.197 9 E HA 0.252 4.596 4.350 -0.010 0.000 0.281 9 E C -0.289 176.424 176.600 0.188 0.000 0.995 9 E CA -0.687 55.866 56.400 0.255 0.000 0.808 9 E CB 1.957 31.734 29.700 0.128 0.000 1.093 9 E HN 0.420 nan 8.360 nan 0.000 0.394 10 R N 1.386 121.889 120.500 0.006 0.000 2.570 10 R HA 0.334 4.668 4.340 -0.010 0.000 0.277 10 R C 0.577 176.742 176.300 -0.225 0.000 1.039 10 R CA 0.413 56.209 56.100 -0.506 0.000 1.065 10 R CB 0.385 30.217 30.300 -0.781 0.000 0.964 10 R HN 0.660 nan 8.270 nan 0.000 0.428 11 G N 0.892 109.564 108.800 -0.214 0.000 2.938 11 G HA2 0.422 4.376 3.960 -0.010 0.000 0.258 11 G HA3 0.422 4.376 3.960 -0.010 0.000 0.258 11 G C 0.294 175.119 174.900 -0.126 0.000 1.356 11 G CA 0.044 45.077 45.100 -0.112 0.000 1.052 11 G HN 0.690 nan 8.290 nan 0.000 0.550 12 A N -0.842 121.932 122.820 -0.077 0.000 2.015 12 A HA 0.092 4.406 4.320 -0.010 0.000 0.219 12 A C 1.796 179.337 177.584 -0.072 0.000 1.163 12 A CA 1.363 53.360 52.037 -0.067 0.000 0.646 12 A CB -0.190 18.786 19.000 -0.041 0.000 0.806 12 A HN 0.472 nan 8.150 nan 0.000 0.448 13 K N -0.566 119.792 120.400 -0.069 0.000 2.493 13 K HA 0.421 4.735 4.320 -0.010 0.000 0.207 13 K C 0.732 177.276 176.600 -0.094 0.000 1.033 13 K CA 0.347 56.596 56.287 -0.063 0.000 1.161 13 K CB 0.245 32.726 32.500 -0.032 0.000 0.873 13 K HN 0.600 nan 8.250 nan 0.000 0.491 14 G N 0.911 109.606 108.800 -0.174 0.000 2.568 14 G HA2 -0.313 3.641 3.960 -0.010 0.000 0.222 14 G HA3 -0.313 3.641 3.960 -0.010 0.000 0.222 14 G C 0.253 174.964 174.900 -0.315 0.000 1.321 14 G CA -0.464 44.449 45.100 -0.310 0.000 0.893 14 G HN 0.186 nan 8.290 nan 0.000 0.569 15 F N 1.924 121.880 119.950 0.010 0.000 2.558 15 F HA 0.336 4.858 4.527 -0.009 0.000 0.298 15 F C 2.388 178.295 175.800 0.179 0.000 1.119 15 F CA 1.551 59.619 58.000 0.113 0.000 1.451 15 F CB 0.175 39.294 39.000 0.199 0.000 1.091 15 F HN 1.769 nan 8.300 nan 0.000 0.563 16 G N 0.882 109.814 108.800 0.220 0.000 2.149 16 G HA2 -0.297 3.657 3.960 -0.010 0.000 0.235 16 G HA3 -0.297 3.657 3.960 -0.010 0.000 0.235 16 G C -0.140 174.939 174.900 0.299 0.000 1.018 16 G CA 0.178 45.393 45.100 0.193 0.000 0.728 16 G HN 0.441 nan 8.290 nan 0.000 0.508 17 F N -0.904 119.116 119.950 0.116 0.000 2.629 17 F HA 0.898 5.418 4.527 -0.011 0.000 0.316 17 F C -0.261 175.583 175.800 0.072 0.000 1.081 17 F CA -1.406 56.643 58.000 0.082 0.000 0.954 17 F CB 1.281 40.325 39.000 0.074 0.000 1.337 17 F HN 0.085 nan 8.300 nan 0.000 0.474 18 S N 1.995 117.798 115.700 0.172 0.000 2.503 18 S HA 0.797 5.261 4.470 -0.010 0.000 0.301 18 S C -1.184 173.531 174.600 0.191 0.000 1.087 18 S CA -0.688 57.549 58.200 0.062 0.000 1.042 18 S CB 1.673 64.910 63.200 0.062 0.000 1.043 18 S HN 0.814 nan 8.310 nan 0.000 0.489 19 L N 0.616 121.914 121.223 0.125 0.000 2.362 19 L HA 0.825 5.159 4.340 -0.010 0.000 0.271 19 L C -0.484 176.491 176.870 0.175 0.000 1.002 19 L CA -0.862 54.087 54.840 0.182 0.000 0.818 19 L CB 1.277 43.445 42.059 0.182 0.000 1.298 19 L HN 0.696 nan 8.230 nan 0.000 0.420 20 R N 1.449 122.050 120.500 0.169 0.000 2.670 20 R HA 0.879 5.213 4.340 -0.010 0.000 0.289 20 R C -0.050 176.333 176.300 0.138 0.000 0.965 20 R CA 0.236 56.395 56.100 0.099 0.000 0.899 20 R CB 1.637 31.965 30.300 0.046 0.000 1.173 20 R HN 1.392 nan 8.270 nan 0.000 0.456 21 G N 1.039 109.849 108.800 0.016 0.000 2.342 21 G HA2 0.322 4.275 3.960 -0.010 0.000 0.220 21 G HA3 0.322 4.275 3.960 -0.010 0.000 0.220 21 G C -0.192 174.875 174.900 0.277 0.000 1.243 21 G CA -0.333 44.825 45.100 0.096 0.000 1.083 21 G HN 1.536 nan 8.290 nan 0.000 0.500 22 G N -1.571 107.377 108.800 0.248 0.000 2.515 22 G HA2 0.395 4.349 3.960 -0.010 0.000 0.686 22 G HA3 0.395 4.349 3.960 -0.010 0.000 0.686 22 G C 0.628 175.666 174.900 0.231 0.000 1.274 22 G CA 0.638 45.888 45.100 0.251 0.000 0.874 22 G HN 1.469 nan 8.290 nan 0.000 0.631 23 R N 0.548 121.136 120.500 0.147 0.000 2.113 23 R HA -0.187 4.147 4.340 -0.010 0.000 0.244 23 R C 2.499 178.835 176.300 0.060 0.000 1.142 23 R CA 2.411 58.566 56.100 0.091 0.000 0.953 23 R CB -0.265 30.069 30.300 0.057 0.000 0.860 23 R HN 0.759 nan 8.270 nan 0.000 0.438 24 E N -0.497 119.717 120.200 0.024 0.000 2.418 24 E HA -0.192 4.152 4.350 -0.010 0.000 0.197 24 E C 0.660 177.093 176.600 -0.278 0.000 1.026 24 E CA 1.098 57.417 56.400 -0.135 0.000 0.862 24 E CB -0.271 29.306 29.700 -0.205 0.000 0.799 24 E HN 0.565 nan 8.360 nan 0.000 0.518 25 Y N 1.314 121.623 120.300 0.015 0.000 2.485 25 Y HA 0.201 4.745 4.550 -0.011 0.000 0.260 25 Y C 0.130 176.045 175.900 0.026 0.000 1.173 25 Y CA -0.213 57.892 58.100 0.007 0.000 1.252 25 Y CB 0.110 38.566 38.460 -0.006 0.000 1.123 25 Y HN -0.070 nan 8.280 nan 0.000 0.524 26 N N 1.116 119.892 118.700 0.128 0.000 2.721 26 N HA -0.212 4.522 4.740 -0.010 0.000 0.249 26 N C -0.461 175.119 175.510 0.118 0.000 1.072 26 N CA 1.561 54.667 53.050 0.094 0.000 0.710 26 N CB -1.722 36.801 38.487 0.059 0.000 0.993 26 N HN 0.600 nan 8.380 nan 0.000 0.547 27 M N -3.669 116.021 119.600 0.150 0.000 3.008 27 M HA 0.499 4.973 4.480 -0.010 0.000 0.271 27 M C -1.494 174.891 176.300 0.141 0.000 1.265 27 M CA -0.983 54.413 55.300 0.160 0.000 0.817 27 M CB 1.418 34.139 32.600 0.202 0.000 1.638 27 M HN -0.310 nan 8.290 nan 0.000 0.479 28 D N 1.260 121.736 120.400 0.128 0.000 2.411 28 D HA 0.542 5.176 4.640 -0.010 0.000 0.251 28 D C -0.739 175.448 176.300 -0.188 0.000 1.201 28 D CA -0.117 53.840 54.000 -0.071 0.000 0.996 28 D CB 1.053 41.725 40.800 -0.214 0.000 1.101 28 D HN 0.484 nan 8.370 nan 0.000 0.504 29 L N 1.242 122.253 121.223 -0.353 0.000 2.275 29 L HA 0.315 4.648 4.340 -0.010 0.000 0.288 29 L C -0.820 175.742 176.870 -0.514 0.000 1.046 29 L CA -0.459 54.234 54.840 -0.244 0.000 0.805 29 L CB 0.255 42.247 42.059 -0.112 0.000 1.193 29 L HN 0.260 nan 8.230 nan 0.000 0.426 30 Y N 1.238 121.557 120.300 0.032 0.000 2.576 30 Y HA 0.418 4.963 4.550 -0.009 0.000 0.346 30 Y C -0.027 175.903 175.900 0.050 0.000 1.018 30 Y CA -1.155 56.956 58.100 0.018 0.000 1.050 30 Y CB 1.758 40.223 38.460 0.008 0.000 1.280 30 Y HN 0.080 nan 8.280 nan 0.000 0.474 31 V N 3.684 123.719 119.914 0.202 0.000 2.470 31 V HA 0.007 4.120 4.120 -0.010 0.000 0.276 31 V C 0.445 176.636 176.094 0.162 0.000 1.040 31 V CA 0.196 62.602 62.300 0.176 0.000 1.008 31 V CB 0.755 32.628 31.823 0.083 0.000 0.990 31 V HN 0.748 nan 8.190 nan 0.000 0.477 32 L N 4.368 125.685 121.223 0.156 0.000 2.609 32 L HA 0.272 4.606 4.340 -0.010 0.000 0.230 32 L C 0.815 177.734 176.870 0.082 0.000 1.064 32 L CA 0.627 55.525 54.840 0.097 0.000 0.873 32 L CB 0.776 42.880 42.059 0.075 0.000 1.139 32 L HN 0.610 nan 8.230 nan 0.000 0.490 33 R N -0.585 119.984 120.500 0.114 0.000 2.707 33 R HA 0.704 5.037 4.340 -0.010 0.000 0.272 33 R C -0.962 175.422 176.300 0.140 0.000 1.011 33 R CA -0.661 55.498 56.100 0.098 0.000 0.893 33 R CB 2.179 32.523 30.300 0.073 0.000 1.233 33 R HN 0.016 nan 8.270 nan 0.000 0.464 34 L N 1.175 122.463 121.223 0.109 0.000 2.356 34 L HA 0.805 5.139 4.340 -0.010 0.000 0.277 34 L C 0.368 177.292 176.870 0.091 0.000 0.996 34 L CA -1.096 53.818 54.840 0.124 0.000 0.822 34 L CB 2.121 44.238 42.059 0.097 0.000 1.256 34 L HN 0.912 nan 8.230 nan 0.000 0.413 35 A N 2.407 125.286 122.820 0.099 0.000 2.440 35 A HA 0.169 4.483 4.320 -0.010 0.000 0.251 35 A C 0.321 177.937 177.584 0.055 0.000 1.089 35 A CA -0.243 51.834 52.037 0.066 0.000 0.779 35 A CB 0.258 19.295 19.000 0.061 0.000 1.022 35 A HN 0.814 nan 8.150 nan 0.000 0.492 36 E N 1.939 122.161 120.200 0.038 0.000 2.585 36 E HA -0.032 4.311 4.350 -0.010 0.000 0.252 36 E C -0.093 176.525 176.600 0.030 0.000 0.981 36 E CA 0.924 57.342 56.400 0.030 0.000 0.943 36 E CB -0.004 29.709 29.700 0.021 0.000 0.923 36 E HN 0.756 nan 8.360 nan 0.000 0.486 37 D N 1.747 122.165 120.400 0.031 0.000 3.059 37 D HA -0.150 4.484 4.640 -0.010 0.000 0.220 37 D C 0.084 176.406 176.300 0.038 0.000 1.169 37 D CA 1.351 55.368 54.000 0.029 0.000 0.902 37 D CB -0.999 39.814 40.800 0.020 0.000 1.116 37 D HN 0.595 nan 8.370 nan 0.000 0.417 38 G N -0.837 107.994 108.800 0.053 0.000 2.588 38 G HA2 0.422 4.376 3.960 -0.010 0.000 0.281 38 G HA3 0.422 4.376 3.960 -0.010 0.000 0.281 38 G C -1.351 173.602 174.900 0.088 0.000 1.236 38 G CA -0.463 44.678 45.100 0.068 0.000 0.969 38 G HN 0.013 nan 8.290 nan 0.000 0.504 39 P HA -0.121 nan 4.420 nan 0.000 0.215 39 P C 2.059 179.446 177.300 0.145 0.000 1.153 39 P CA 2.183 65.366 63.100 0.138 0.000 0.853 39 P CB 0.100 31.919 31.700 0.198 0.000 0.788 40 A N -0.101 122.833 122.820 0.190 0.000 1.877 40 A HA -0.239 4.075 4.320 -0.010 0.000 0.216 40 A C 2.363 179.996 177.584 0.081 0.000 1.186 40 A CA 1.786 53.908 52.037 0.141 0.000 0.620 40 A CB -1.351 17.773 19.000 0.206 0.000 0.822 40 A HN 0.193 nan 8.150 nan 0.000 0.443 41 E N -0.379 119.872 120.200 0.085 0.000 2.077 41 E HA -0.171 4.173 4.350 -0.010 0.000 0.193 41 E C 2.140 178.763 176.600 0.037 0.000 0.989 41 E CA 0.809 57.240 56.400 0.052 0.000 0.800 41 E CB -0.087 29.644 29.700 0.052 0.000 0.746 41 E HN 0.519 nan 8.360 nan 0.000 0.452 42 R N 0.237 120.765 120.500 0.047 0.000 2.280 42 R HA -0.052 4.282 4.340 -0.010 0.000 0.207 42 R C 2.540 178.859 176.300 0.031 0.000 1.043 42 R CA 0.974 57.096 56.100 0.036 0.000 1.006 42 R CB -0.105 30.220 30.300 0.041 0.000 0.885 42 R HN 0.197 nan 8.270 nan 0.000 0.467 43 S N -0.394 115.328 115.700 0.037 0.000 2.423 43 S HA -0.063 4.401 4.470 -0.010 0.000 0.231 43 S C 1.715 176.315 174.600 0.001 0.000 1.014 43 S CA 1.003 59.220 58.200 0.028 0.000 0.965 43 S CB -0.132 63.092 63.200 0.039 0.000 0.785 43 S HN 0.480 nan 8.310 nan 0.000 0.495 44 G N 0.314 109.107 108.800 -0.011 0.000 2.196 44 G HA2 -0.322 3.632 3.960 -0.010 0.000 0.268 44 G HA3 -0.322 3.632 3.960 -0.010 0.000 0.268 44 G C 0.904 175.752 174.900 -0.088 0.000 0.975 44 G CA 0.728 45.805 45.100 -0.039 0.000 0.648 44 G HN 0.631 nan 8.290 nan 0.000 0.538 45 K N -1.149 119.191 120.400 -0.100 0.000 2.335 45 K HA 0.491 4.805 4.320 -0.010 0.000 0.195 45 K C 1.218 177.623 176.600 -0.325 0.000 1.058 45 K CA 1.110 57.255 56.287 -0.236 0.000 0.988 45 K CB 0.287 32.714 32.500 -0.123 0.000 0.880 45 K HN 0.585 nan 8.250 nan 0.000 0.513 46 M N 1.423 120.964 119.600 -0.098 0.000 2.363 46 M HA 0.443 4.917 4.480 -0.010 0.000 0.343 46 M C -0.247 176.037 176.300 -0.026 0.000 1.165 46 M CA -0.526 54.774 55.300 -0.001 0.000 1.046 46 M CB 1.795 34.402 32.600 0.012 0.000 1.648 46 M HN 0.103 nan 8.290 nan 0.000 0.452 47 R N 1.640 122.140 120.500 0.001 0.000 2.837 47 R HA 0.729 5.063 4.340 -0.010 0.000 0.271 47 R C -1.120 175.197 176.300 0.029 0.000 0.993 47 R CA -1.021 55.081 56.100 0.003 0.000 0.931 47 R CB 1.224 31.511 30.300 -0.022 0.000 1.206 47 R HN 0.570 nan 8.270 nan 0.000 0.474 48 I N 1.584 122.172 120.570 0.029 0.000 2.775 48 I HA 0.010 4.174 4.170 -0.010 0.000 0.290 48 I C 1.313 177.449 176.117 0.030 0.000 1.203 48 I CA 1.974 63.298 61.300 0.039 0.000 1.433 48 I CB 0.511 38.527 38.000 0.027 0.000 1.354 48 I HN 1.103 nan 8.210 nan 0.000 0.579 49 G N 3.695 112.524 108.800 0.048 0.000 2.258 49 G HA2 -0.225 3.729 3.960 -0.010 0.000 0.233 49 G HA3 -0.225 3.729 3.960 -0.010 0.000 0.233 49 G C 0.025 175.001 174.900 0.127 0.000 1.006 49 G CA -0.316 44.803 45.100 0.031 0.000 0.620 49 G HN 0.599 nan 8.290 nan 0.000 0.511 50 D N 1.440 121.906 120.400 0.111 0.000 2.455 50 D HA 0.393 5.027 4.640 -0.010 0.000 0.241 50 D C 0.528 176.895 176.300 0.112 0.000 1.138 50 D CA 0.349 54.409 54.000 0.100 0.000 0.877 50 D CB 0.941 41.800 40.800 0.100 0.000 1.187 50 D HN 0.553 nan 8.370 nan 0.000 0.451 51 E N 1.769 121.979 120.200 0.017 0.000 2.227 51 E HA 0.264 4.607 4.350 -0.010 0.000 0.282 51 E C -0.389 176.060 176.600 -0.251 0.000 1.015 51 E CA -0.615 55.670 56.400 -0.191 0.000 0.823 51 E CB 0.681 30.252 29.700 -0.215 0.000 1.081 51 E HN 0.352 nan 8.360 nan 0.000 0.396 52 I N 6.340 126.751 120.570 -0.265 0.000 2.312 52 I HA 0.053 4.217 4.170 -0.010 0.000 0.291 52 I C 0.800 176.807 176.117 -0.183 0.000 1.031 52 I CA -0.070 61.098 61.300 -0.219 0.000 1.293 52 I CB 0.784 38.698 38.000 -0.143 0.000 1.403 52 I HN 0.607 nan 8.210 nan 0.000 0.484 53 L N 5.067 126.190 121.223 -0.167 0.000 2.575 53 L HA 0.373 4.707 4.340 -0.010 0.000 0.228 53 L C 0.433 177.342 176.870 0.065 0.000 1.075 53 L CA 0.436 55.245 54.840 -0.052 0.000 0.867 53 L CB 0.161 42.179 42.059 -0.069 0.000 1.097 53 L HN 0.601 nan 8.230 nan 0.000 0.485 54 E N 0.499 120.738 120.200 0.065 0.000 2.354 54 E HA 0.484 4.828 4.350 -0.010 0.000 0.283 54 E C -1.394 175.218 176.600 0.020 0.000 0.938 54 E CA -0.337 56.109 56.400 0.077 0.000 0.777 54 E CB 2.986 32.783 29.700 0.162 0.000 1.222 54 E HN -0.016 nan 8.360 nan 0.000 0.423 55 I N 2.816 123.385 120.570 -0.003 0.000 2.447 55 I HA 0.278 4.442 4.170 -0.010 0.000 0.287 55 I C -0.263 175.839 176.117 -0.024 0.000 1.023 55 I CA -0.844 60.442 61.300 -0.023 0.000 1.083 55 I CB 1.520 39.506 38.000 -0.023 0.000 1.245 55 I HN 0.484 nan 8.210 nan 0.000 0.434 56 N N 4.959 123.638 118.700 -0.034 0.000 2.716 56 N HA -0.213 4.521 4.740 -0.010 0.000 0.250 56 N C 0.982 176.477 175.510 -0.025 0.000 1.033 56 N CA 1.414 54.445 53.050 -0.031 0.000 0.727 56 N CB -0.906 37.565 38.487 -0.027 0.000 0.950 56 N HN 1.198 nan 8.380 nan 0.000 0.541 57 G N -0.888 107.895 108.800 -0.027 0.000 2.184 57 G HA2 -0.360 3.593 3.960 -0.010 0.000 0.264 57 G HA3 -0.360 3.593 3.960 -0.010 0.000 0.264 57 G C -0.165 174.717 174.900 -0.031 0.000 0.975 57 G CA 0.641 45.718 45.100 -0.038 0.000 0.642 57 G HN 0.659 nan 8.290 nan 0.000 0.536 58 E N 0.985 121.174 120.200 -0.018 0.000 2.174 58 E HA 0.500 4.844 4.350 -0.010 0.000 0.282 58 E C 0.505 177.104 176.600 -0.002 0.000 0.992 58 E CA -0.140 56.252 56.400 -0.013 0.000 0.803 58 E CB 0.663 30.357 29.700 -0.011 0.000 1.090 58 E HN 0.095 nan 8.360 nan 0.000 0.396 59 T N 2.170 116.724 114.554 -0.001 0.000 2.946 59 T HA -0.035 4.309 4.350 -0.010 0.000 0.311 59 T C 1.189 175.892 174.700 0.005 0.000 1.063 59 T CA 0.506 62.613 62.100 0.012 0.000 1.139 59 T CB 0.536 69.408 68.868 0.007 0.000 0.994 59 T HN 0.644 nan 8.240 nan 0.000 0.547 60 T N 0.704 115.260 114.554 0.003 0.000 3.122 60 T HA 0.183 4.527 4.350 -0.010 0.000 0.250 60 T C 0.549 175.245 174.700 -0.006 0.000 1.067 60 T CA -0.499 61.595 62.100 -0.009 0.000 0.966 60 T CB -0.032 68.817 68.868 -0.032 0.000 1.002 60 T HN 0.384 nan 8.240 nan 0.000 0.542 61 K N 3.280 123.681 120.400 0.001 0.000 2.430 61 K HA 0.133 4.447 4.320 -0.010 0.000 0.280 61 K C 0.634 177.239 176.600 0.009 0.000 1.063 61 K CA -0.081 56.209 56.287 0.004 0.000 1.071 61 K CB -0.763 31.741 32.500 0.007 0.000 0.899 61 K HN 0.534 nan 8.250 nan 0.000 0.473 62 N N 0.076 118.784 118.700 0.013 0.000 2.741 62 N HA -0.210 4.524 4.740 -0.010 0.000 0.251 62 N C -0.133 175.392 175.510 0.025 0.000 1.112 62 N CA 1.004 54.067 53.050 0.021 0.000 0.750 62 N CB -0.979 37.518 38.487 0.017 0.000 1.119 62 N HN 0.755 nan 8.380 nan 0.000 0.561 63 M N 0.983 120.598 119.600 0.025 0.000 2.217 63 M HA 0.099 4.573 4.480 -0.010 0.000 0.354 63 M C 0.312 176.646 176.300 0.057 0.000 1.225 63 M CA 0.093 55.411 55.300 0.029 0.000 1.137 63 M CB 0.631 33.240 32.600 0.016 0.000 1.576 63 M HN -0.094 nan 8.290 nan 0.000 0.461 64 K N 2.310 122.747 120.400 0.062 0.000 2.295 64 K HA -0.002 4.312 4.320 -0.010 0.000 0.270 64 K C 0.602 177.287 176.600 0.142 0.000 1.011 64 K CA -0.110 56.240 56.287 0.104 0.000 0.953 64 K CB 0.659 33.207 32.500 0.080 0.000 0.956 64 K HN 0.739 nan 8.250 nan 0.000 0.477 65 H N 1.763 120.909 119.070 0.127 0.000 2.319 65 H HA -0.207 4.343 4.556 -0.010 0.000 0.297 65 H C 1.988 177.375 175.328 0.098 0.000 1.097 65 H CA 2.782 58.914 56.048 0.141 0.000 1.285 65 H CB 0.167 30.101 29.762 0.288 0.000 1.368 65 H HN 0.735 nan 8.280 nan 0.000 0.495 66 S N -0.243 115.590 115.700 0.220 0.000 2.370 66 S HA -0.245 4.219 4.470 -0.010 0.000 0.226 66 S C 2.270 176.892 174.600 0.037 0.000 1.033 66 S CA 1.333 59.606 58.200 0.122 0.000 1.011 66 S CB -0.355 62.915 63.200 0.117 0.000 0.852 66 S HN 0.388 nan 8.310 nan 0.000 0.457 67 R N 2.502 123.023 120.500 0.035 0.000 2.081 67 R HA 0.148 4.482 4.340 -0.010 0.000 0.235 67 R C 2.368 178.659 176.300 -0.015 0.000 1.131 67 R CA 1.664 57.771 56.100 0.013 0.000 0.960 67 R CB -1.417 28.894 30.300 0.019 0.000 0.856 67 R HN 0.482 nan 8.270 nan 0.000 0.436 68 A N 0.780 123.576 122.820 -0.040 0.000 1.883 68 A HA -0.141 4.173 4.320 -0.010 0.000 0.217 68 A C 2.036 179.568 177.584 -0.086 0.000 1.186 68 A CA 1.734 53.728 52.037 -0.072 0.000 0.624 68 A CB -0.542 18.386 19.000 -0.120 0.000 0.822 68 A HN 0.302 nan 8.150 nan 0.000 0.444 69 I N -0.186 120.310 120.570 -0.125 0.000 2.286 69 I HA -0.162 4.002 4.170 -0.010 0.000 0.245 69 I C 2.378 178.475 176.117 -0.033 0.000 1.104 69 I CA 1.559 62.799 61.300 -0.099 0.000 1.397 69 I CB -1.508 36.430 38.000 -0.105 0.000 1.072 69 I HN 0.585 nan 8.210 nan 0.000 0.417 70 E N 1.310 121.500 120.200 -0.017 0.000 2.058 70 E HA -0.219 4.125 4.350 -0.010 0.000 0.194 70 E C 2.452 179.055 176.600 0.005 0.000 0.997 70 E CA 1.202 57.604 56.400 0.003 0.000 0.801 70 E CB -0.047 29.658 29.700 0.008 0.000 0.746 70 E HN 0.399 nan 8.360 nan 0.000 0.450 71 L N 0.555 121.775 121.223 -0.004 0.000 2.042 71 L HA -0.227 4.106 4.340 -0.010 0.000 0.210 71 L C 2.588 179.458 176.870 0.000 0.000 1.076 71 L CA 1.076 55.914 54.840 -0.003 0.000 0.749 71 L CB -0.327 41.724 42.059 -0.012 0.000 0.893 71 L HN 0.286 nan 8.230 nan 0.000 0.432 72 I N -0.502 120.064 120.570 -0.007 0.000 2.252 72 I HA -0.297 3.867 4.170 -0.010 0.000 0.245 72 I C 2.541 178.712 176.117 0.090 0.000 1.102 72 I CA 1.350 62.649 61.300 -0.001 0.000 1.385 72 I CB -0.200 37.786 38.000 -0.024 0.000 1.064 72 I HN 0.181 nan 8.210 nan 0.000 0.414 73 K N 0.448 120.891 120.400 0.073 0.000 2.057 73 K HA -0.116 4.198 4.320 -0.010 0.000 0.206 73 K C 1.657 178.304 176.600 0.078 0.000 1.050 73 K CA 1.188 57.527 56.287 0.086 0.000 0.935 73 K CB -0.165 32.362 32.500 0.045 0.000 0.715 73 K HN 0.262 nan 8.250 nan 0.000 0.439 74 N N 0.252 118.983 118.700 0.053 0.000 2.512 74 N HA -0.056 4.678 4.740 -0.010 0.000 0.183 74 N C 1.501 177.042 175.510 0.053 0.000 1.073 74 N CA 0.694 53.770 53.050 0.044 0.000 0.911 74 N CB 0.002 38.505 38.487 0.026 0.000 0.964 74 N HN 0.263 nan 8.380 nan 0.000 0.447 75 G N -0.417 108.424 108.800 0.069 0.000 2.813 75 G HA2 0.274 4.228 3.960 -0.010 0.000 0.209 75 G HA3 0.274 4.228 3.960 -0.010 0.000 0.209 75 G C 1.033 176.004 174.900 0.119 0.000 1.150 75 G CA 0.570 45.713 45.100 0.072 0.000 0.785 75 G HN 0.507 nan 8.290 nan 0.000 0.535 76 G N 0.166 109.052 108.800 0.143 0.000 2.536 76 G HA2 -0.350 3.604 3.960 -0.010 0.000 0.280 76 G HA3 -0.350 3.604 3.960 -0.010 0.000 0.280 76 G C 1.344 176.363 174.900 0.198 0.000 1.152 76 G CA 2.094 47.272 45.100 0.130 0.000 0.970 76 G HN 1.309 nan 8.290 nan 0.000 0.549 77 R N 0.591 121.176 120.500 0.143 0.000 2.280 77 R HA 0.578 4.912 4.340 -0.010 0.000 0.207 77 R C 1.252 177.723 176.300 0.285 0.000 1.043 77 R CA 2.365 58.548 56.100 0.139 0.000 1.006 77 R CB -1.503 28.840 30.300 0.072 0.000 0.885 77 R HN 2.157 nan 8.270 nan 0.000 0.467 78 R N -0.358 120.330 120.500 0.313 0.000 2.744 78 R HA 0.822 5.156 4.340 -0.010 0.000 0.279 78 R C -1.133 175.229 176.300 0.104 0.000 0.977 78 R CA -0.155 56.116 56.100 0.285 0.000 0.906 78 R CB 1.664 32.047 30.300 0.138 0.000 1.197 78 R HN 0.387 nan 8.270 nan 0.000 0.463 79 V N 2.724 122.527 119.914 -0.184 0.000 2.540 79 V HA 0.721 4.835 4.120 -0.010 0.000 0.302 79 V C -0.807 175.183 176.094 -0.172 0.000 1.035 79 V CA -0.859 61.227 62.300 -0.356 0.000 0.873 79 V CB 1.883 33.222 31.823 -0.807 0.000 0.992 79 V HN 0.943 nan 8.190 nan 0.000 0.428 80 R N 6.094 126.530 120.500 -0.107 0.000 2.393 80 R HA 0.791 5.125 4.340 -0.010 0.000 0.310 80 R C -1.293 174.965 176.300 -0.071 0.000 0.968 80 R CA -0.429 55.633 56.100 -0.062 0.000 0.867 80 R CB 1.648 31.928 30.300 -0.032 0.000 1.124 80 R HN 0.622 nan 8.270 nan 0.000 0.450 81 L N 2.713 123.895 121.223 -0.068 0.000 2.388 81 L HA 0.580 4.914 4.340 -0.010 0.000 0.264 81 L C -1.071 175.786 176.870 -0.021 0.000 0.998 81 L CA -0.936 53.856 54.840 -0.081 0.000 0.817 81 L CB 1.939 43.881 42.059 -0.195 0.000 1.338 81 L HN 0.528 nan 8.230 nan 0.000 0.414 82 F N 2.787 122.618 119.950 -0.199 0.000 2.493 82 F HA 0.765 5.287 4.527 -0.007 0.000 0.329 82 F C -1.493 174.140 175.800 -0.279 0.000 1.126 82 F CA -0.611 57.254 58.000 -0.225 0.000 0.937 82 F CB 1.282 40.203 39.000 -0.131 0.000 1.146 82 F HN 0.208 nan 8.300 nan 0.000 0.442 83 L N 4.618 125.211 121.223 -1.051 0.000 2.388 83 L HA 0.510 4.844 4.340 -0.010 0.000 0.264 83 L C -0.715 175.678 176.870 -0.794 0.000 0.998 83 L CA -0.928 53.371 54.840 -0.900 0.000 0.817 83 L CB 2.095 43.612 42.059 -0.903 0.000 1.338 83 L HN 0.406 nan 8.230 nan 0.000 0.414 84 K N 1.697 121.817 120.400 -0.466 0.000 2.183 84 K HA 0.522 4.835 4.320 -0.010 0.000 0.274 84 K C -0.198 176.275 176.600 -0.212 0.000 1.009 84 K CA -0.614 55.414 56.287 -0.432 0.000 0.888 84 K CB 1.067 33.353 32.500 -0.355 0.000 1.078 84 K HN 0.604 nan 8.250 nan 0.000 0.459 85 R N 2.027 122.434 120.500 -0.154 0.000 2.543 85 R HA 0.245 4.579 4.340 -0.010 0.000 0.277 85 R C 1.068 177.324 176.300 -0.073 0.000 1.074 85 R CA 0.365 56.446 56.100 -0.031 0.000 1.076 85 R CB 0.716 30.993 30.300 -0.038 0.000 0.993 85 R HN 0.946 nan 8.270 nan 0.000 0.459 86 G N 0.943 109.732 108.800 -0.019 0.000 2.760 86 G HA2 0.054 4.008 3.960 -0.010 0.000 0.236 86 G HA3 0.054 4.008 3.960 -0.010 0.000 0.236 86 G C -0.057 174.817 174.900 -0.044 0.000 1.243 86 G CA -0.253 44.837 45.100 -0.016 0.000 0.850 86 G HN 0.730 nan 8.290 nan 0.000 0.595 87 E N -0.498 119.681 120.200 -0.035 0.000 1.865 87 E HA 0.396 4.739 4.350 -0.010 0.000 0.269 87 E C 1.318 177.899 176.600 -0.033 0.000 1.177 87 E CA 0.047 56.425 56.400 -0.037 0.000 0.932 87 E CB -0.266 29.420 29.700 -0.025 0.000 1.066 87 E HN 0.838 nan 8.360 nan 0.000 0.405 88 T N -2.045 112.487 114.554 -0.036 0.000 3.000 88 T HA 0.188 4.532 4.350 -0.010 0.000 0.248 88 T C 1.358 176.041 174.700 -0.027 0.000 1.034 88 T CA 0.613 62.694 62.100 -0.032 0.000 1.060 88 T CB 0.377 69.224 68.868 -0.036 0.000 0.983 88 T HN 0.423 nan 8.240 nan 0.000 0.482 89 S N 2.013 117.697 115.700 -0.027 0.000 2.448 89 S HA 0.566 5.030 4.470 -0.010 0.000 0.279 89 S C 0.046 174.636 174.600 -0.017 0.000 1.195 89 S CA -0.533 57.654 58.200 -0.022 0.000 1.051 89 S CB 0.048 63.234 63.200 -0.022 0.000 0.948 89 S HN 0.649 nan 8.310 nan 0.000 0.493 90 V N 0.000 119.905 119.914 -0.014 0.000 2.409 90 V HA 0.000 4.114 4.120 -0.010 0.000 0.244 90 V CA 0.000 62.294 62.300 -0.011 0.000 1.235 90 V CB 0.000 31.816 31.823 -0.011 0.000 1.184 90 V HN 0.000 nan 8.190 nan 0.000 0.556