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 3ofc_1_S DATA FIRST_RESID 1 DATA SEQUENCE METIAKHRHA RSSAQKVRLV ADLIRGKKVS QALDILTYTN KKAAVLVKKV DATA SEQUENCE LESAIANAEH NDGADIDDLK VTKIFVDEGP SMKRIMPRAK GRADRILKRT DATA SEQUENCE SHITVVVSDR 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.309 176.300 0.016 0.000 1.140 1 M CA 0.000 55.307 55.300 0.012 0.000 0.988 1 M CB 0.000 32.606 32.600 0.010 0.000 1.302 2 E N 0.674 120.885 120.200 0.018 0.000 2.065 2 E HA 0.036 4.386 4.350 -0.000 0.000 0.191 2 E C -0.052 176.562 176.600 0.023 0.000 0.960 2 E CA 1.059 57.473 56.400 0.023 0.000 0.824 2 E CB 0.261 29.978 29.700 0.028 0.000 0.793 2 E HN 0.884 nan 8.360 nan 0.000 0.459 3 T N 1.439 116.006 114.554 0.022 0.000 0.552 3 T HA -0.191 4.159 4.350 -0.000 0.000 0.772 3 T C -0.423 174.288 174.700 0.018 0.000 0.992 3 T CA 0.605 62.717 62.100 0.020 0.000 4.069 3 T CB -0.685 68.195 68.868 0.020 0.000 2.298 3 T HN 0.311 nan 8.240 nan 0.000 0.397 4 I N 2.297 122.875 120.570 0.013 0.000 2.827 4 I HA 0.836 5.006 4.170 -0.000 0.000 0.298 4 I C -0.774 175.337 176.117 -0.010 0.000 1.235 4 I CA -0.627 60.675 61.300 0.004 0.000 1.021 4 I CB 1.628 39.638 38.000 0.015 0.000 1.259 4 I HN 1.206 nan 8.210 nan 0.000 0.427 5 A N 6.268 129.072 122.820 -0.026 0.000 2.374 5 A HA 0.881 5.201 4.320 -0.000 0.000 0.317 5 A C -0.975 176.578 177.584 -0.052 0.000 1.094 5 A CA -0.669 51.348 52.037 -0.034 0.000 0.765 5 A CB 1.617 20.599 19.000 -0.032 0.000 1.268 5 A HN 0.858 nan 8.150 nan 0.000 0.438 6 K N 0.888 121.260 120.400 -0.047 0.000 2.512 6 K HA 0.567 4.887 4.320 -0.000 0.000 0.263 6 K C -1.676 174.933 176.600 0.016 0.000 0.966 6 K CA -0.871 55.389 56.287 -0.044 0.000 0.851 6 K CB 1.716 34.166 32.500 -0.083 0.000 1.395 6 K HN 0.632 nan 8.250 nan 0.000 0.440 7 H N 1.824 120.848 119.070 -0.077 0.000 2.685 7 H HA 0.359 4.915 4.556 -0.000 0.000 0.307 7 H C -1.113 174.190 175.328 -0.042 0.000 1.017 7 H CA -0.769 55.252 56.048 -0.045 0.000 1.237 7 H CB 0.693 30.441 29.762 -0.024 0.000 1.409 7 H HN 0.528 nan 8.280 nan 0.000 0.488 8 R N 3.449 124.068 120.500 0.197 0.000 2.368 8 R HA 0.248 4.588 4.340 -0.000 0.000 0.302 8 R C -0.022 176.317 176.300 0.065 0.000 1.002 8 R CA -0.657 55.381 56.100 -0.103 0.000 0.929 8 R CB 0.894 30.887 30.300 -0.513 0.000 1.073 8 R HN 0.815 nan 8.270 nan 0.000 0.464 9 H N -1.395 117.870 119.070 0.325 0.000 3.257 9 H HA -0.152 4.404 4.556 -0.000 0.000 0.222 9 H C -0.047 175.253 175.328 -0.045 0.000 1.143 9 H CA 0.387 56.521 56.048 0.144 0.000 1.152 9 H CB -1.699 28.146 29.762 0.137 0.000 1.188 9 H HN 0.860 nan 8.280 nan 0.000 0.315 10 A N 1.372 124.042 122.820 -0.250 0.000 2.616 10 A HA 0.055 4.375 4.320 -0.000 0.000 0.234 10 A C 1.102 178.582 177.584 -0.174 0.000 1.024 10 A CA 0.629 52.338 52.037 -0.547 0.000 0.758 10 A CB -0.044 18.500 19.000 -0.760 0.000 0.939 10 A HN 0.402 nan 8.150 nan 0.000 0.510 11 R N 1.797 122.242 120.500 -0.091 0.000 4.390 11 R HA 0.325 4.665 4.340 -0.000 0.000 0.229 11 R C 0.038 176.315 176.300 -0.039 0.000 1.674 11 R CA 0.319 56.399 56.100 -0.032 0.000 1.526 11 R CB 0.088 30.392 30.300 0.006 0.000 1.418 11 R HN 0.672 nan 8.270 nan 0.000 0.790 12 S N -1.659 114.004 115.700 -0.061 0.000 2.720 12 S HA 0.278 4.748 4.470 -0.000 0.000 0.287 12 S C 1.015 175.583 174.600 -0.053 0.000 1.168 12 S CA -0.479 57.693 58.200 -0.046 0.000 0.832 12 S CB 1.234 64.407 63.200 -0.045 0.000 1.166 12 S HN 0.329 nan 8.310 nan 0.000 0.493 13 S N 1.636 117.311 115.700 -0.041 0.000 2.325 13 S HA 0.456 4.926 4.470 -0.000 0.000 0.214 13 S C 1.290 175.860 174.600 -0.050 0.000 1.031 13 S CA 1.352 59.528 58.200 -0.040 0.000 0.972 13 S CB -0.718 62.466 63.200 -0.027 0.000 0.908 13 S HN 1.945 nan 8.310 nan 0.000 0.453 14 A N 0.296 123.092 122.820 -0.040 0.000 3.569 14 A HA -0.102 4.218 4.320 -0.000 0.000 0.188 14 A C 1.637 179.211 177.584 -0.017 0.000 1.297 14 A CA 0.852 52.869 52.037 -0.034 0.000 1.174 14 A CB -1.732 17.247 19.000 -0.036 0.000 0.814 14 A HN 0.386 nan 8.150 nan 0.000 0.392 15 Q N 0.394 120.186 119.800 -0.014 0.000 2.165 15 Q HA -0.335 4.005 4.340 -0.000 0.000 0.215 15 Q C 1.899 177.896 176.000 -0.006 0.000 1.010 15 Q CA 2.792 58.591 55.803 -0.006 0.000 0.896 15 Q CB -0.233 28.501 28.738 -0.007 0.000 0.956 15 Q HN 0.767 nan 8.270 nan 0.000 0.413 16 K N -0.844 119.550 120.400 -0.010 0.000 2.031 16 K HA -0.082 4.238 4.320 -0.000 0.000 0.205 16 K C 2.123 178.718 176.600 -0.008 0.000 1.049 16 K CA 1.379 57.661 56.287 -0.008 0.000 0.939 16 K CB -0.079 32.414 32.500 -0.011 0.000 0.717 16 K HN 0.061 nan 8.250 nan 0.000 0.438 17 V N 1.644 121.550 119.914 -0.014 0.000 2.295 17 V HA -0.196 3.924 4.120 -0.000 0.000 0.246 17 V C 1.009 177.101 176.094 -0.005 0.000 1.049 17 V CA 1.372 63.663 62.300 -0.014 0.000 1.024 17 V CB -0.392 31.413 31.823 -0.029 0.000 0.648 17 V HN 0.258 nan 8.190 nan 0.000 0.447 18 R N 0.177 120.677 120.500 -0.000 0.000 2.605 18 R HA 0.240 4.580 4.340 -0.000 0.000 0.271 18 R C 0.242 176.550 176.300 0.012 0.000 1.418 18 R CA 0.141 56.248 56.100 0.012 0.000 1.102 18 R CB 0.226 30.537 30.300 0.018 0.000 1.131 18 R HN 0.285 nan 8.270 nan 0.000 0.554 19 L N 1.612 122.842 121.223 0.013 0.000 1.230 19 L HA -0.161 4.179 4.340 -0.000 0.000 0.076 19 L C 0.888 177.766 176.870 0.013 0.000 1.446 19 L CA 0.872 55.719 54.840 0.012 0.000 1.170 19 L CB -0.519 41.544 42.059 0.008 0.000 2.400 19 L HN 0.239 nan 8.230 nan 0.000 0.455 20 V N 1.094 121.014 119.914 0.011 0.000 2.323 20 V HA -0.072 4.048 4.120 -0.000 0.000 0.244 20 V C 2.647 178.749 176.094 0.014 0.000 1.041 20 V CA 1.997 64.305 62.300 0.013 0.000 1.025 20 V CB -0.818 31.011 31.823 0.010 0.000 0.656 20 V HN 0.525 nan 8.190 nan 0.000 0.451 21 A N 0.070 122.896 122.820 0.011 0.000 1.986 21 A HA -0.271 4.049 4.320 -0.000 0.000 0.220 21 A C 1.841 179.439 177.584 0.023 0.000 1.171 21 A CA 2.131 54.175 52.037 0.013 0.000 0.640 21 A CB -0.574 18.432 19.000 0.011 0.000 0.811 21 A HN 0.584 nan 8.150 nan 0.000 0.451 22 D N -0.314 120.100 120.400 0.024 0.000 2.317 22 D HA -0.001 4.639 4.640 -0.000 0.000 0.211 22 D C 1.728 178.042 176.300 0.023 0.000 0.966 22 D CA 0.520 54.536 54.000 0.027 0.000 0.876 22 D CB -0.227 40.587 40.800 0.025 0.000 0.927 22 D HN 0.479 nan 8.370 nan 0.000 0.519 23 L N 0.175 121.411 121.223 0.021 0.000 2.141 23 L HA -0.108 4.232 4.340 -0.000 0.000 0.209 23 L C 1.959 178.842 176.870 0.022 0.000 1.094 23 L CA 0.535 55.387 54.840 0.021 0.000 0.763 23 L CB -0.015 42.058 42.059 0.023 0.000 0.908 23 L HN 0.019 nan 8.230 nan 0.000 0.437 24 I N -0.742 119.842 120.570 0.023 0.000 2.852 24 I HA -0.026 4.144 4.170 -0.000 0.000 0.264 24 I C 1.476 177.607 176.117 0.024 0.000 1.179 24 I CA 0.456 61.770 61.300 0.022 0.000 1.480 24 I CB -0.622 37.390 38.000 0.019 0.000 1.111 24 I HN 0.156 nan 8.210 nan 0.000 0.441 25 R N 0.915 121.432 120.500 0.028 0.000 2.502 25 R HA 0.173 4.513 4.340 -0.000 0.000 0.292 25 R C 1.181 177.499 176.300 0.030 0.000 0.998 25 R CA 1.127 57.248 56.100 0.035 0.000 1.056 25 R CB 0.028 30.354 30.300 0.042 0.000 0.939 25 R HN 0.469 nan 8.270 nan 0.000 0.411 26 G N 2.866 111.684 108.800 0.031 0.000 2.184 26 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.264 26 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.264 26 G C -0.182 174.730 174.900 0.021 0.000 0.975 26 G CA 0.252 45.368 45.100 0.026 0.000 0.642 26 G HN 0.501 nan 8.290 nan 0.000 0.536 27 K N 0.466 120.878 120.400 0.020 0.000 2.090 27 K HA 0.426 4.746 4.320 -0.000 0.000 0.249 27 K C 0.708 177.318 176.600 0.016 0.000 0.995 27 K CA -0.658 55.639 56.287 0.017 0.000 0.914 27 K CB 0.660 33.170 32.500 0.017 0.000 1.057 27 K HN 0.261 nan 8.250 nan 0.000 0.462 28 K N 1.240 121.649 120.400 0.014 0.000 2.412 28 K HA 0.016 4.336 4.320 -0.000 0.000 0.284 28 K C 1.324 177.933 176.600 0.015 0.000 1.046 28 K CA -0.189 56.106 56.287 0.014 0.000 0.999 28 K CB 0.480 32.987 32.500 0.011 0.000 0.941 28 K HN 0.207 nan 8.250 nan 0.000 0.474 29 V N 2.810 122.733 119.914 0.015 0.000 2.277 29 V HA -0.389 3.731 4.120 -0.000 0.000 0.255 29 V C 2.548 178.652 176.094 0.018 0.000 1.074 29 V CA 2.511 64.820 62.300 0.016 0.000 1.058 29 V CB -0.540 31.292 31.823 0.015 0.000 0.656 29 V HN 1.057 nan 8.190 nan 0.000 0.449 30 S N -0.947 114.763 115.700 0.017 0.000 2.404 30 S HA -0.430 4.040 4.470 -0.000 0.000 0.230 30 S C 2.063 176.677 174.600 0.022 0.000 1.046 30 S CA 2.724 60.935 58.200 0.018 0.000 1.135 30 S CB -0.579 62.630 63.200 0.014 0.000 1.056 30 S HN 0.709 nan 8.310 nan 0.000 0.426 31 Q N 0.435 120.246 119.800 0.019 0.000 2.119 31 Q HA -0.040 4.300 4.340 -0.000 0.000 0.201 31 Q C 2.407 178.423 176.000 0.027 0.000 0.972 31 Q CA 1.121 56.935 55.803 0.019 0.000 0.847 31 Q CB -0.593 28.153 28.738 0.012 0.000 0.903 31 Q HN 0.729 nan 8.270 nan 0.000 0.433 32 A N 1.437 124.272 122.820 0.025 0.000 1.859 32 A HA -0.277 4.043 4.320 -0.000 0.000 0.218 32 A C 1.900 179.505 177.584 0.036 0.000 1.242 32 A CA 1.771 53.824 52.037 0.027 0.000 0.661 32 A CB -1.245 17.767 19.000 0.021 0.000 0.842 32 A HN 0.440 nan 8.150 nan 0.000 0.455 33 L N -0.128 121.116 121.223 0.035 0.000 2.054 33 L HA -0.285 4.055 4.340 -0.000 0.000 0.220 33 L C 2.136 179.050 176.870 0.073 0.000 1.081 33 L CA 2.598 57.464 54.840 0.043 0.000 0.780 33 L CB -1.922 40.159 42.059 0.037 0.000 0.893 33 L HN 0.468 nan 8.230 nan 0.000 0.438 34 D N -0.595 119.853 120.400 0.080 0.000 2.088 34 D HA -0.169 4.471 4.640 -0.000 0.000 0.191 34 D C 2.348 178.749 176.300 0.169 0.000 0.992 34 D CA 1.125 55.200 54.000 0.125 0.000 0.831 34 D CB -0.140 40.694 40.800 0.058 0.000 0.973 34 D HN 0.270 nan 8.370 nan 0.000 0.447 35 I N 0.192 120.820 120.570 0.097 0.000 2.087 35 I HA -0.296 3.874 4.170 -0.000 0.000 0.240 35 I C 2.276 178.459 176.117 0.110 0.000 1.054 35 I CA 0.730 62.086 61.300 0.093 0.000 1.311 35 I CB -0.442 37.589 38.000 0.052 0.000 1.024 35 I HN 0.076 nan 8.210 nan 0.000 0.402 36 L N 0.685 121.953 121.223 0.076 0.000 2.051 36 L HA -0.264 4.075 4.340 -0.000 0.000 0.214 36 L C 2.687 179.585 176.870 0.047 0.000 1.076 36 L CA 2.167 57.038 54.840 0.052 0.000 0.758 36 L CB -1.622 40.457 42.059 0.033 0.000 0.890 36 L HN 0.273 nan 8.230 nan 0.000 0.433 37 T N -1.781 112.816 114.554 0.071 0.000 2.684 37 T HA -0.210 4.140 4.350 -0.000 0.000 0.267 37 T C 1.016 175.622 174.700 -0.158 0.000 1.036 37 T CA 1.547 63.617 62.100 -0.049 0.000 1.148 37 T CB -0.302 68.538 68.868 -0.047 0.000 0.863 37 T HN 0.241 nan 8.240 nan 0.000 0.436 38 Y N 0.972 121.274 120.300 0.003 0.000 2.683 38 Y HA 0.362 4.912 4.550 -0.000 0.000 0.297 38 Y C 0.653 176.555 175.900 0.003 0.000 1.147 38 Y CA -0.450 57.652 58.100 0.003 0.000 1.274 38 Y CB -0.133 38.328 38.460 0.003 0.000 1.143 38 Y HN -0.046 nan 8.280 nan 0.000 0.527 39 T N 1.121 115.734 114.554 0.099 0.000 2.756 39 T HA 0.197 4.547 4.350 -0.000 0.000 0.290 39 T C 0.130 174.845 174.700 0.026 0.000 0.985 39 T CA -0.680 61.457 62.100 0.061 0.000 0.955 39 T CB 0.001 68.899 68.868 0.050 0.000 0.930 39 T HN 0.348 nan 8.240 nan 0.000 0.451 40 N N 4.668 123.383 118.700 0.025 0.000 3.188 40 N HA 0.183 4.923 4.740 -0.000 0.000 0.279 40 N C -0.604 174.910 175.510 0.007 0.000 1.213 40 N CA -0.407 52.648 53.050 0.009 0.000 1.138 40 N CB 0.379 38.873 38.487 0.012 0.000 1.417 40 N HN 0.183 nan 8.380 nan 0.000 0.526 41 K N 1.154 121.557 120.400 0.004 0.000 2.513 41 K HA 0.113 4.433 4.320 -0.000 0.000 0.251 41 K C 0.479 177.080 176.600 0.000 0.000 0.939 41 K CA -0.742 55.547 56.287 0.003 0.000 0.793 41 K CB 2.335 34.839 32.500 0.006 0.000 1.241 41 K HN -0.012 nan 8.250 nan 0.000 0.431 42 K N 2.460 122.859 120.400 -0.000 0.000 2.189 42 K HA -0.204 4.116 4.320 -0.000 0.000 0.207 42 K C 1.478 178.080 176.600 0.004 0.000 1.046 42 K CA 2.265 58.553 56.287 0.001 0.000 0.928 42 K CB -0.354 32.147 32.500 0.001 0.000 0.720 42 K HN 0.673 nan 8.250 nan 0.000 0.458 43 A N 0.503 123.323 122.820 0.001 0.000 1.902 43 A HA -0.028 4.292 4.320 -0.000 0.000 0.217 43 A C 2.445 180.033 177.584 0.007 0.000 1.181 43 A CA 2.155 54.193 52.037 0.001 0.000 0.623 43 A CB -1.160 17.839 19.000 -0.002 0.000 0.818 43 A HN 0.487 nan 8.150 nan 0.000 0.443 44 A N -0.056 122.768 122.820 0.006 0.000 1.892 44 A HA -0.100 4.220 4.320 -0.000 0.000 0.218 44 A C 2.441 180.029 177.584 0.006 0.000 1.188 44 A CA 2.615 54.657 52.037 0.007 0.000 0.631 44 A CB -1.378 17.626 19.000 0.007 0.000 0.822 44 A HN 1.298 nan 8.150 nan 0.000 0.447 45 V N -0.990 118.926 119.914 0.004 0.000 2.358 45 V HA -0.211 3.908 4.120 -0.000 0.000 0.246 45 V C 2.251 178.358 176.094 0.021 0.000 1.047 45 V CA 2.096 64.398 62.300 0.003 0.000 1.035 45 V CB -0.878 30.944 31.823 -0.001 0.000 0.658 45 V HN 0.472 nan 8.190 nan 0.000 0.452 46 L N -0.012 121.234 121.223 0.037 0.000 1.997 46 L HA -0.194 4.146 4.340 -0.000 0.000 0.216 46 L C 2.809 179.723 176.870 0.074 0.000 1.074 46 L CA 2.262 57.150 54.840 0.080 0.000 0.763 46 L CB -0.778 41.318 42.059 0.061 0.000 0.890 46 L HN 0.392 nan 8.230 nan 0.000 0.434 47 V N -0.782 119.153 119.914 0.036 0.000 2.591 47 V HA -0.179 3.941 4.120 -0.000 0.000 0.249 47 V C 2.608 178.710 176.094 0.013 0.000 1.053 47 V CA 1.337 63.649 62.300 0.021 0.000 1.068 47 V CB -0.193 31.634 31.823 0.006 0.000 0.689 47 V HN 0.369 nan 8.190 nan 0.000 0.462 48 K N 0.359 120.766 120.400 0.011 0.000 2.032 48 K HA -0.221 4.099 4.320 -0.000 0.000 0.209 48 K C 2.212 178.811 176.600 -0.001 0.000 1.048 48 K CA 1.820 58.110 56.287 0.005 0.000 0.927 48 K CB -0.325 32.175 32.500 0.000 0.000 0.712 48 K HN 0.398 nan 8.250 nan 0.000 0.441 49 K N 0.314 120.713 120.400 -0.001 0.000 2.160 49 K HA -0.138 4.182 4.320 -0.000 0.000 0.206 49 K C 2.069 178.656 176.600 -0.021 0.000 1.047 49 K CA 1.283 57.561 56.287 -0.015 0.000 0.930 49 K CB -0.012 32.477 32.500 -0.020 0.000 0.720 49 K HN 0.010 nan 8.250 nan 0.000 0.450 50 V N 0.985 120.894 119.914 -0.007 0.000 2.379 50 V HA -0.186 3.934 4.120 -0.000 0.000 0.243 50 V C 2.091 178.174 176.094 -0.017 0.000 1.035 50 V CA 0.845 63.136 62.300 -0.014 0.000 1.035 50 V CB -0.238 31.589 31.823 0.006 0.000 0.673 50 V HN 0.227 nan 8.190 nan 0.000 0.457 51 L N 0.836 122.052 121.223 -0.011 0.000 1.997 51 L HA -0.267 4.073 4.340 -0.000 0.000 0.216 51 L C 2.419 179.285 176.870 -0.007 0.000 1.074 51 L CA 2.211 57.047 54.840 -0.007 0.000 0.763 51 L CB -1.040 41.019 42.059 0.000 0.000 0.890 51 L HN 0.443 nan 8.230 nan 0.000 0.434 52 E N -1.376 118.819 120.200 -0.008 0.000 2.118 52 E HA -0.240 4.110 4.350 -0.000 0.000 0.195 52 E C 2.268 178.858 176.600 -0.016 0.000 0.992 52 E CA 1.422 57.816 56.400 -0.009 0.000 0.804 52 E CB -0.276 29.417 29.700 -0.012 0.000 0.741 52 E HN 0.560 nan 8.360 nan 0.000 0.458 53 S N 0.092 115.777 115.700 -0.025 0.000 2.368 53 S HA -0.097 4.373 4.470 -0.000 0.000 0.224 53 S C 2.043 176.629 174.600 -0.023 0.000 1.029 53 S CA 0.958 59.138 58.200 -0.033 0.000 0.988 53 S CB -0.081 63.091 63.200 -0.048 0.000 0.838 53 S HN 0.346 nan 8.310 nan 0.000 0.462 54 A N 1.926 124.735 122.820 -0.018 0.000 1.851 54 A HA -0.049 4.270 4.320 -0.000 0.000 0.216 54 A C 2.036 179.620 177.584 0.001 0.000 1.195 54 A CA 1.705 53.736 52.037 -0.010 0.000 0.622 54 A CB -1.006 17.987 19.000 -0.010 0.000 0.831 54 A HN 0.613 nan 8.150 nan 0.000 0.444 55 I N -0.023 120.548 120.570 0.003 0.000 2.185 55 I HA -0.357 3.813 4.170 -0.000 0.000 0.246 55 I C 2.908 179.036 176.117 0.017 0.000 1.088 55 I CA 1.138 62.444 61.300 0.010 0.000 1.347 55 I CB -0.645 37.360 38.000 0.009 0.000 1.041 55 I HN 0.403 nan 8.210 nan 0.000 0.415 56 A N 1.443 124.269 122.820 0.011 0.000 1.827 56 A HA -0.300 4.020 4.320 -0.000 0.000 0.215 56 A C 2.026 179.636 177.584 0.043 0.000 1.212 56 A CA 2.450 54.499 52.037 0.020 0.000 0.624 56 A CB -1.375 17.618 19.000 -0.011 0.000 0.853 56 A HN 0.506 nan 8.150 nan 0.000 0.450 57 N N -0.063 118.649 118.700 0.020 0.000 2.165 57 N HA -0.349 4.391 4.740 -0.000 0.000 0.200 57 N C 1.928 177.471 175.510 0.055 0.000 0.991 57 N CA 1.607 54.678 53.050 0.036 0.000 0.904 57 N CB -0.357 38.137 38.487 0.011 0.000 1.068 57 N HN 0.586 nan 8.380 nan 0.000 0.530 58 A N 1.134 123.977 122.820 0.037 0.000 1.859 58 A HA -0.277 4.043 4.320 -0.000 0.000 0.217 58 A C 2.140 179.748 177.584 0.040 0.000 1.198 58 A CA 1.943 54.000 52.037 0.033 0.000 0.629 58 A CB -0.817 18.197 19.000 0.023 0.000 0.830 58 A HN 0.516 nan 8.150 nan 0.000 0.446 59 E N -1.542 118.687 120.200 0.048 0.000 2.028 59 E HA -0.272 4.078 4.350 -0.000 0.000 0.191 59 E C 2.084 178.719 176.600 0.057 0.000 0.988 59 E CA 1.186 57.613 56.400 0.045 0.000 0.799 59 E CB -0.449 29.279 29.700 0.046 0.000 0.755 59 E HN 0.769 nan 8.360 nan 0.000 0.447 60 H N 0.171 119.239 119.070 -0.003 0.000 2.457 60 H HA 0.014 4.570 4.556 -0.000 0.000 0.294 60 H C 1.009 176.335 175.328 -0.003 0.000 1.064 60 H CA 1.641 57.687 56.048 -0.003 0.000 1.330 60 H CB 0.259 30.018 29.762 -0.005 0.000 1.395 60 H HN 0.266 nan 8.280 nan 0.000 0.541 61 N N -0.827 117.942 118.700 0.116 0.000 2.332 61 N HA 0.016 4.756 4.740 -0.000 0.000 0.190 61 N C -0.247 175.275 175.510 0.020 0.000 1.117 61 N CA -0.210 52.892 53.050 0.086 0.000 0.883 61 N CB 1.107 39.667 38.487 0.123 0.000 1.089 61 N HN 0.205 nan 8.380 nan 0.000 0.480 62 D N -1.674 118.735 120.400 0.015 0.000 3.224 62 D HA 0.197 4.837 4.640 -0.000 0.000 0.268 62 D C 1.306 177.605 176.300 -0.003 0.000 1.310 62 D CA -0.341 53.662 54.000 0.005 0.000 1.035 62 D CB -0.556 40.253 40.800 0.015 0.000 1.293 62 D HN -0.002 nan 8.370 nan 0.000 0.630 63 G N 0.599 109.400 108.800 0.001 0.000 2.812 63 G HA2 0.032 3.992 3.960 -0.000 0.000 0.218 63 G HA3 0.032 3.992 3.960 -0.000 0.000 0.218 63 G C 0.690 175.589 174.900 -0.001 0.000 1.287 63 G CA 3.451 48.550 45.100 -0.000 0.000 0.796 63 G HN 1.185 nan 8.290 nan 0.000 0.649 64 A N -1.664 121.160 122.820 0.007 0.000 5.858 64 A HA 0.181 4.501 4.320 -0.000 0.000 0.227 64 A C 0.488 178.076 177.584 0.007 0.000 2.391 64 A CA 1.200 53.243 52.037 0.009 0.000 0.701 64 A CB -1.506 17.496 19.000 0.003 0.000 0.868 64 A HN 2.081 nan 8.150 nan 0.000 0.333 65 D N -1.856 118.548 120.400 0.007 0.000 3.437 65 D HA -0.125 4.515 4.640 -0.000 0.000 0.243 65 D C 0.651 176.956 176.300 0.009 0.000 1.104 65 D CA 1.064 55.068 54.000 0.007 0.000 1.009 65 D CB -0.928 39.875 40.800 0.005 0.000 0.937 65 D HN 1.992 nan 8.370 nan 0.000 0.417 66 I N -1.008 119.568 120.570 0.011 0.000 3.176 66 I HA -0.096 4.074 4.170 -0.000 0.000 0.275 66 I C 1.270 177.394 176.117 0.011 0.000 1.298 66 I CA 0.964 62.271 61.300 0.012 0.000 1.445 66 I CB -0.274 37.734 38.000 0.014 0.000 1.075 66 I HN 0.122 nan 8.210 nan 0.000 0.482 67 D N 2.453 122.859 120.400 0.009 0.000 2.097 67 D HA -0.160 4.480 4.640 -0.000 0.000 0.195 67 D C 0.135 176.440 176.300 0.008 0.000 0.989 67 D CA 1.704 55.709 54.000 0.008 0.000 0.827 67 D CB -0.099 40.705 40.800 0.007 0.000 0.966 67 D HN 0.697 nan 8.370 nan 0.000 0.456 68 D N 0.445 120.850 120.400 0.008 0.000 2.505 68 D HA 0.415 5.055 4.640 -0.000 0.000 0.242 68 D C -0.652 175.653 176.300 0.010 0.000 1.136 68 D CA -0.430 53.575 54.000 0.008 0.000 0.954 68 D CB 0.717 41.521 40.800 0.007 0.000 1.002 68 D HN -0.116 nan 8.370 nan 0.000 0.512 69 L N 1.579 122.808 121.223 0.011 0.000 2.562 69 L HA 0.462 4.801 4.340 -0.000 0.000 0.266 69 L C -1.447 175.432 176.870 0.014 0.000 0.949 69 L CA -0.636 54.211 54.840 0.013 0.000 0.879 69 L CB 1.883 43.950 42.059 0.013 0.000 1.278 69 L HN 0.074 nan 8.230 nan 0.000 0.404 70 K N 2.409 122.818 120.400 0.015 0.000 2.267 70 K HA 0.652 4.972 4.320 -0.000 0.000 0.246 70 K C -0.805 175.807 176.600 0.020 0.000 0.954 70 K CA -0.704 55.593 56.287 0.017 0.000 0.824 70 K CB 2.307 34.817 32.500 0.017 0.000 1.167 70 K HN 0.238 nan 8.250 nan 0.000 0.431 71 V N 3.243 123.170 119.914 0.021 0.000 2.229 71 V HA 0.025 4.145 4.120 -0.000 0.000 0.245 71 V C 0.842 176.956 176.094 0.033 0.000 1.243 71 V CA 0.382 62.696 62.300 0.024 0.000 1.176 71 V CB -0.841 30.994 31.823 0.020 0.000 1.323 71 V HN 0.956 nan 8.190 nan 0.000 0.499 72 T N 2.465 117.041 114.554 0.036 0.000 2.962 72 T HA 0.063 4.413 4.350 -0.000 0.000 0.270 72 T C 0.720 175.459 174.700 0.063 0.000 1.088 72 T CA 0.699 62.825 62.100 0.043 0.000 1.127 72 T CB 0.045 68.936 68.868 0.038 0.000 0.883 72 T HN 0.453 nan 8.240 nan 0.000 0.493 73 K N 0.356 120.804 120.400 0.080 0.000 2.513 73 K HA 0.742 5.062 4.320 -0.000 0.000 0.251 73 K C -1.733 174.938 176.600 0.118 0.000 0.939 73 K CA -1.265 55.106 56.287 0.141 0.000 0.793 73 K CB 2.102 34.717 32.500 0.192 0.000 1.241 73 K HN 0.338 nan 8.250 nan 0.000 0.431 74 I N 4.046 124.714 120.570 0.164 0.000 2.685 74 I HA 0.692 4.862 4.170 -0.000 0.000 0.289 74 I C -2.096 174.121 176.117 0.166 0.000 1.292 74 I CA -0.492 60.835 61.300 0.045 0.000 1.050 74 I CB 1.048 39.062 38.000 0.024 0.000 1.301 74 I HN 0.517 nan 8.210 nan 0.000 0.425 75 F N 6.547 126.505 119.950 0.013 0.000 2.669 75 F HA 0.676 5.203 4.527 -0.000 0.000 0.315 75 F C -2.039 173.769 175.800 0.013 0.000 1.109 75 F CA -1.201 56.805 58.000 0.010 0.000 1.028 75 F CB 0.776 39.782 39.000 0.009 0.000 1.287 75 F HN 0.360 nan 8.300 nan 0.000 0.452 76 V N 2.383 122.365 119.914 0.113 0.000 2.487 76 V HA 0.696 4.816 4.120 -0.000 0.000 0.298 76 V C -1.510 174.647 176.094 0.106 0.000 1.028 76 V CA -0.003 62.315 62.300 0.030 0.000 0.860 76 V CB 1.536 33.346 31.823 -0.020 0.000 0.991 76 V HN 0.859 nan 8.190 nan 0.000 0.427 77 D N 4.061 124.528 120.400 0.112 0.000 2.269 77 D HA 0.386 5.026 4.640 -0.000 0.000 0.244 77 D C -0.341 175.931 176.300 -0.046 0.000 0.992 77 D CA -0.220 53.834 54.000 0.090 0.000 0.894 77 D CB 1.926 42.831 40.800 0.174 0.000 1.248 77 D HN 0.861 nan 8.370 nan 0.000 0.468 78 E N 0.175 120.324 120.200 -0.084 0.000 2.259 78 E HA 0.542 4.892 4.350 -0.000 0.000 0.281 78 E C 0.284 176.687 176.600 -0.329 0.000 1.037 78 E CA -0.916 55.380 56.400 -0.173 0.000 0.854 78 E CB 1.046 30.690 29.700 -0.093 0.000 1.051 78 E HN 0.332 nan 8.360 nan 0.000 0.409 79 G N 3.201 111.685 108.800 -0.527 0.000 2.537 79 G HA2 0.393 4.353 3.960 -0.000 0.000 0.297 79 G HA3 0.393 4.353 3.960 -0.000 0.000 0.297 79 G C -2.191 172.604 174.900 -0.176 0.000 1.310 79 G CA -1.464 43.274 45.100 -0.604 0.000 1.027 79 G HN 0.500 nan 8.290 nan 0.000 0.505 80 P HA 0.158 nan 4.420 nan 0.000 0.270 80 P C -0.563 176.743 177.300 0.010 0.000 1.227 80 P CA -0.046 63.068 63.100 0.025 0.000 0.788 80 P CB 0.887 32.639 31.700 0.088 0.000 0.926 81 S N 0.753 116.456 115.700 0.005 0.000 2.519 81 S HA 0.423 4.893 4.470 -0.000 0.000 0.309 81 S C 0.170 174.771 174.600 0.001 0.000 1.100 81 S CA -0.618 57.581 58.200 -0.002 0.000 1.059 81 S CB 0.584 63.779 63.200 -0.009 0.000 1.008 81 S HN 0.305 nan 8.310 nan 0.000 0.478 82 M N 3.595 123.194 119.600 -0.000 0.000 2.227 82 M HA 0.235 4.715 4.480 -0.000 0.000 0.349 82 M C -0.055 176.243 176.300 -0.003 0.000 1.443 82 M CA 0.331 55.630 55.300 -0.002 0.000 1.110 82 M CB 0.031 32.630 32.600 -0.003 0.000 1.773 82 M HN 0.269 nan 8.290 nan 0.000 0.463 83 K N 4.256 124.655 120.400 -0.002 0.000 2.240 83 K HA 0.527 4.847 4.320 -0.000 0.000 0.271 83 K C -0.365 176.233 176.600 -0.003 0.000 1.018 83 K CA -0.846 55.440 56.287 -0.003 0.000 0.874 83 K CB 1.356 33.855 32.500 -0.002 0.000 1.098 83 K HN 0.533 nan 8.250 nan 0.000 0.458 84 R N 1.820 122.319 120.500 -0.003 0.000 3.084 84 R HA 0.621 4.961 4.340 -0.000 0.000 0.234 84 R C 0.141 176.440 176.300 -0.002 0.000 1.433 84 R CA -0.920 55.178 56.100 -0.003 0.000 1.053 84 R CB 0.543 30.841 30.300 -0.003 0.000 1.449 84 R HN 0.519 nan 8.270 nan 0.000 0.505 85 I N 0.535 121.104 120.570 -0.002 0.000 2.865 85 I HA 0.428 4.598 4.170 -0.000 0.000 0.302 85 I C -0.938 175.178 176.117 -0.002 0.000 1.140 85 I CA -1.134 60.165 61.300 -0.002 0.000 1.021 85 I CB 2.316 40.315 38.000 -0.002 0.000 1.233 85 I HN 0.322 nan 8.210 nan 0.000 0.427 86 M N 7.005 126.604 119.600 -0.002 0.000 2.106 86 M HA 0.511 4.991 4.480 -0.000 0.000 0.288 86 M C -2.779 173.520 176.300 -0.001 0.000 0.941 86 M CA -1.732 53.568 55.300 -0.002 0.000 0.934 86 M CB 1.735 34.334 32.600 -0.002 0.000 1.551 86 M HN 0.012 nan 8.290 nan 0.000 0.437 87 P HA 0.320 nan 4.420 nan 0.000 0.267 87 P C -1.211 176.088 177.300 -0.001 0.000 1.209 87 P CA -0.023 63.076 63.100 -0.001 0.000 0.763 87 P CB 0.575 32.275 31.700 -0.001 0.000 0.816 88 R N 2.229 122.728 120.500 -0.001 0.000 2.930 88 R HA 0.751 5.091 4.340 -0.000 0.000 0.257 88 R C -0.515 175.785 176.300 -0.001 0.000 1.107 88 R CA -1.012 55.088 56.100 -0.001 0.000 0.999 88 R CB 1.192 31.491 30.300 -0.001 0.000 1.209 88 R HN 0.471 nan 8.270 nan 0.000 0.486 89 A N 1.609 124.429 122.820 -0.001 0.000 2.587 89 A HA 0.085 4.405 4.320 -0.000 0.000 0.235 89 A C -0.427 177.157 177.584 -0.001 0.000 1.044 89 A CA 0.796 52.833 52.037 -0.001 0.000 0.754 89 A CB -0.285 18.715 19.000 -0.001 0.000 0.968 89 A HN 0.792 nan 8.150 nan 0.000 0.509 90 K N 0.788 121.188 120.400 -0.001 0.000 3.117 90 K HA -0.215 4.105 4.320 -0.000 0.000 0.269 90 K C 1.034 177.633 176.600 -0.001 0.000 1.098 90 K CA 0.938 57.225 56.287 -0.001 0.000 0.785 90 K CB -2.115 30.385 32.500 -0.001 0.000 1.242 90 K HN 2.402 nan 8.250 nan 0.000 0.491 91 G N -0.024 108.776 108.800 -0.001 0.000 2.220 91 G HA2 -0.412 3.548 3.960 -0.000 0.000 0.269 91 G HA3 -0.412 3.548 3.960 -0.000 0.000 0.269 91 G C 0.150 175.050 174.900 -0.001 0.000 0.977 91 G CA 0.764 45.864 45.100 -0.001 0.000 0.634 91 G HN 0.415 nan 8.290 nan 0.000 0.539 92 R N 0.946 121.446 120.500 -0.001 0.000 2.484 92 R HA 0.498 4.838 4.340 -0.000 0.000 0.293 92 R C 0.649 176.948 176.300 -0.001 0.000 1.023 92 R CA 0.653 56.753 56.100 -0.001 0.000 1.037 92 R CB 0.623 30.923 30.300 -0.001 0.000 0.951 92 R HN 0.574 nan 8.270 nan 0.000 0.418 93 A N 3.152 125.972 122.820 -0.001 0.000 2.324 93 A HA 0.388 4.708 4.320 -0.000 0.000 0.330 93 A C -0.706 176.877 177.584 -0.001 0.000 1.165 93 A CA -0.780 51.257 52.037 -0.001 0.000 0.813 93 A CB 0.973 19.972 19.000 -0.001 0.000 1.197 93 A HN 0.600 nan 8.150 nan 0.000 0.484 94 D N -0.528 119.871 120.400 -0.001 0.000 2.569 94 D HA 0.539 5.179 4.640 -0.000 0.000 0.266 94 D C 1.096 177.395 176.300 -0.002 0.000 1.164 94 D CA -0.439 53.560 54.000 -0.002 0.000 1.071 94 D CB 1.154 41.953 40.800 -0.002 0.000 1.183 94 D HN 0.500 nan 8.370 nan 0.000 0.613 95 R N 0.159 120.658 120.500 -0.002 0.000 2.015 95 R HA 0.303 4.643 4.340 -0.000 0.000 0.212 95 R C -0.183 176.115 176.300 -0.003 0.000 1.304 95 R CA 0.711 56.809 56.100 -0.002 0.000 1.040 95 R CB -0.502 29.797 30.300 -0.002 0.000 0.915 95 R HN 0.663 nan 8.270 nan 0.000 0.465 96 I N -0.127 120.441 120.570 -0.003 0.000 8.714 96 I HA -0.174 3.995 4.170 -0.000 0.000 0.126 96 I C -1.729 174.386 176.117 -0.004 0.000 1.854 96 I CA 0.161 61.459 61.300 -0.004 0.000 2.050 96 I CB -0.233 37.765 38.000 -0.003 0.000 3.870 96 I HN 0.025 nan 8.210 nan 0.000 0.173 97 L N 6.842 128.062 121.223 -0.006 0.000 2.294 97 L HA 0.491 4.831 4.340 -0.000 0.000 0.283 97 L C 0.309 177.174 176.870 -0.008 0.000 1.015 97 L CA -0.371 54.465 54.840 -0.007 0.000 0.831 97 L CB 1.163 43.217 42.059 -0.008 0.000 1.217 97 L HN 0.652 nan 8.230 nan 0.000 0.420 98 K N 4.299 124.695 120.400 -0.007 0.000 2.292 98 K HA 0.361 4.681 4.320 -0.000 0.000 0.290 98 K C -0.014 176.580 176.600 -0.010 0.000 1.083 98 K CA -0.330 55.953 56.287 -0.008 0.000 0.918 98 K CB 1.040 33.537 32.500 -0.005 0.000 1.089 98 K HN 0.406 nan 8.250 nan 0.000 0.473 99 R N 1.029 121.519 120.500 -0.016 0.000 2.536 99 R HA 0.278 4.618 4.340 -0.000 0.000 0.279 99 R C 0.050 176.330 176.300 -0.034 0.000 1.001 99 R CA -0.331 55.754 56.100 -0.026 0.000 1.027 99 R CB 1.426 31.708 30.300 -0.030 0.000 1.096 99 R HN 0.655 nan 8.270 nan 0.000 0.502 100 T N -1.822 112.700 114.554 -0.053 0.000 2.900 100 T HA 0.553 4.903 4.350 -0.000 0.000 0.295 100 T C -0.595 174.018 174.700 -0.144 0.000 1.044 100 T CA -0.907 61.152 62.100 -0.067 0.000 0.995 100 T CB 1.822 70.686 68.868 -0.006 0.000 1.072 100 T HN 0.391 nan 8.240 nan 0.000 0.473 101 S N 1.719 117.329 115.700 -0.149 0.000 2.501 101 S HA 0.490 4.960 4.470 -0.000 0.000 0.301 101 S C -0.924 173.596 174.600 -0.133 0.000 1.096 101 S CA -0.976 57.122 58.200 -0.171 0.000 1.063 101 S CB 0.548 63.678 63.200 -0.116 0.000 1.042 101 S HN 0.755 nan 8.310 nan 0.000 0.494 102 H N 1.936 120.928 119.070 -0.130 0.000 2.787 102 H HA 0.403 4.959 4.556 -0.000 0.000 0.275 102 H C -0.416 174.830 175.328 -0.136 0.000 1.183 102 H CA -0.875 55.084 56.048 -0.148 0.000 1.290 102 H CB -0.499 29.187 29.762 -0.127 0.000 1.438 102 H HN 0.394 nan 8.280 nan 0.000 0.487 103 I N 2.289 122.843 120.570 -0.027 0.000 2.474 103 I HA 0.101 4.271 4.170 -0.000 0.000 0.287 103 I C 0.760 176.779 176.117 -0.163 0.000 1.048 103 I CA 0.397 61.642 61.300 -0.093 0.000 1.383 103 I CB 0.993 38.963 38.000 -0.050 0.000 1.412 103 I HN 0.344 nan 8.210 nan 0.000 0.531 104 T N 5.535 119.871 114.554 -0.362 0.000 2.841 104 T HA 0.552 4.902 4.350 -0.000 0.000 0.285 104 T C -0.651 173.811 174.700 -0.396 0.000 0.991 104 T CA -0.449 61.377 62.100 -0.455 0.000 0.966 104 T CB 1.466 69.823 68.868 -0.852 0.000 0.962 104 T HN 0.177 nan 8.240 nan 0.000 0.438 105 V N 4.023 123.819 119.914 -0.196 0.000 2.555 105 V HA 0.676 4.796 4.120 -0.000 0.000 0.302 105 V C -0.566 175.494 176.094 -0.057 0.000 1.038 105 V CA -0.616 61.618 62.300 -0.108 0.000 0.887 105 V CB 2.081 33.869 31.823 -0.058 0.000 0.991 105 V HN 0.694 nan 8.190 nan 0.000 0.434 106 V N 5.122 125.030 119.914 -0.009 0.000 2.525 106 V HA 0.562 4.682 4.120 -0.000 0.000 0.299 106 V C -0.663 175.449 176.094 0.030 0.000 1.034 106 V CA -0.601 61.716 62.300 0.028 0.000 0.863 106 V CB 2.018 33.891 31.823 0.083 0.000 0.999 106 V HN 0.552 nan 8.190 nan 0.000 0.423 107 V N 4.929 124.857 119.914 0.024 0.000 2.577 107 V HA 0.861 4.981 4.120 -0.000 0.000 0.303 107 V C -0.036 176.071 176.094 0.021 0.000 1.042 107 V CA 0.335 62.648 62.300 0.021 0.000 0.872 107 V CB 2.310 34.141 31.823 0.014 0.000 0.998 107 V HN 1.135 nan 8.190 nan 0.000 0.423 108 S N 3.231 118.944 115.700 0.022 0.000 2.998 108 S HA 0.635 5.105 4.470 -0.000 0.000 0.321 108 S C -0.355 174.254 174.600 0.016 0.000 1.171 108 S CA 0.144 58.355 58.200 0.019 0.000 0.882 108 S CB 1.994 65.207 63.200 0.021 0.000 1.301 108 S HN 0.696 nan 8.310 nan 0.000 0.629 109 D N -1.350 119.058 120.400 0.014 0.000 2.525 109 D HA 0.324 4.964 4.640 -0.000 0.000 0.231 109 D C 0.357 176.664 176.300 0.011 0.000 1.216 109 D CA -0.310 53.697 54.000 0.012 0.000 0.813 109 D CB 0.370 41.176 40.800 0.010 0.000 1.108 109 D HN 0.483 nan 8.370 nan 0.000 0.524 110 R N 0.000 120.507 120.500 0.013 0.000 2.786 110 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 110 R CA 0.000 56.107 56.100 0.011 0.000 0.921 110 R CB 0.000 30.306 30.300 0.010 0.000 0.687 110 R HN 0.000 nan 8.270 nan 0.000 0.535