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 2qbi_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 0.014 0.000 1.140 1 M CA 0.000 55.306 55.300 0.010 0.000 0.988 1 M CB 0.000 32.606 32.600 0.010 0.000 1.302 2 E N 0.467 120.677 120.200 0.017 0.000 2.099 2 E HA 0.022 4.372 4.350 -0.000 0.000 0.191 2 E C 0.192 176.808 176.600 0.026 0.000 0.962 2 E CA 1.134 57.547 56.400 0.022 0.000 0.826 2 E CB 0.087 29.800 29.700 0.023 0.000 0.788 2 E HN 0.906 nan 8.360 nan 0.000 0.461 3 T N 1.986 116.555 114.554 0.024 0.000 1.006 3 T HA -0.169 4.181 4.350 -0.000 0.000 0.722 3 T C 0.088 174.806 174.700 0.030 0.000 0.984 3 T CA 0.237 62.353 62.100 0.027 0.000 3.823 3 T CB -1.206 67.678 68.868 0.027 0.000 2.145 3 T HN 0.171 nan 8.240 nan 0.000 0.370 4 I N 2.529 123.117 120.570 0.030 0.000 3.474 4 I HA 1.043 5.213 4.170 -0.000 0.000 0.294 4 I C 0.047 176.174 176.117 0.017 0.000 1.185 4 I CA -0.881 60.437 61.300 0.030 0.000 1.003 4 I CB 1.809 39.835 38.000 0.043 0.000 1.327 4 I HN 0.953 nan 8.210 nan 0.000 0.541 5 A N 1.221 124.045 122.820 0.008 0.000 2.573 5 A HA 0.699 5.019 4.320 -0.000 0.000 0.299 5 A C -1.116 176.454 177.584 -0.024 0.000 1.060 5 A CA -0.792 51.241 52.037 -0.006 0.000 0.736 5 A CB 1.161 20.161 19.000 0.001 0.000 1.280 5 A HN 0.945 nan 8.150 nan 0.000 0.401 6 K N 1.588 121.965 120.400 -0.037 0.000 2.469 6 K HA 0.627 4.947 4.320 -0.000 0.000 0.268 6 K C -1.627 174.972 176.600 -0.001 0.000 1.027 6 K CA -0.761 55.495 56.287 -0.050 0.000 0.893 6 K CB 1.699 34.127 32.500 -0.120 0.000 1.460 6 K HN 0.783 nan 8.250 nan 0.000 0.449 7 H N 1.157 120.177 119.070 -0.082 0.000 2.646 7 H HA 0.407 4.963 4.556 -0.000 0.000 0.328 7 H C -1.071 174.254 175.328 -0.006 0.000 0.998 7 H CA -0.493 55.534 56.048 -0.034 0.000 1.225 7 H CB 1.155 30.904 29.762 -0.022 0.000 1.457 7 H HN 0.504 nan 8.280 nan 0.000 0.505 8 R N 3.403 123.973 120.500 0.117 0.000 2.368 8 R HA 0.216 4.556 4.340 -0.000 0.000 0.302 8 R C -0.237 176.269 176.300 0.343 0.000 1.002 8 R CA -0.720 55.505 56.100 0.209 0.000 0.929 8 R CB 0.770 31.047 30.300 -0.037 0.000 1.073 8 R HN 0.796 nan 8.270 nan 0.000 0.464 9 H N -0.680 118.616 119.070 0.377 0.000 2.847 9 H HA -0.157 4.399 4.556 -0.000 0.000 0.336 9 H C -0.658 174.785 175.328 0.193 0.000 1.221 9 H CA 0.415 56.537 56.048 0.124 0.000 1.162 9 H CB -1.252 28.576 29.762 0.110 0.000 1.566 9 H HN 0.778 nan 8.280 nan 0.000 0.430 10 A N 2.118 125.030 122.820 0.154 0.000 2.409 10 A HA 0.307 4.627 4.320 -0.000 0.000 0.262 10 A C 1.351 178.933 177.584 -0.005 0.000 1.113 10 A CA -0.545 51.474 52.037 -0.029 0.000 0.790 10 A CB 0.493 19.299 19.000 -0.324 0.000 1.046 10 A HN 0.354 nan 8.150 nan 0.000 0.496 11 R N 2.149 122.658 120.500 0.014 0.000 2.858 11 R HA 0.035 4.375 4.340 -0.000 0.000 0.228 11 R C 0.922 177.208 176.300 -0.023 0.000 1.471 11 R CA 0.705 56.810 56.100 0.009 0.000 1.342 11 R CB -1.100 29.215 30.300 0.025 0.000 1.152 11 R HN 0.739 nan 8.270 nan 0.000 0.521 12 S N -0.843 114.827 115.700 -0.050 0.000 3.171 12 S HA 0.239 4.709 4.470 -0.000 0.000 0.170 12 S C 1.179 175.754 174.600 -0.042 0.000 0.773 12 S CA 0.700 58.868 58.200 -0.053 0.000 1.114 12 S CB 0.360 63.513 63.200 -0.078 0.000 0.657 12 S HN 0.399 nan 8.310 nan 0.000 0.624 13 S N -0.630 115.041 115.700 -0.049 0.000 6.176 13 S HA 0.727 5.197 4.470 -0.000 0.000 0.108 13 S C 0.549 175.123 174.600 -0.044 0.000 1.234 13 S CA 0.810 58.986 58.200 -0.039 0.000 1.275 13 S CB 0.154 63.338 63.200 -0.028 0.000 1.979 13 S HN 1.542 nan 8.310 nan 0.000 0.622 14 A N 1.503 124.303 122.820 -0.034 0.000 2.957 14 A HA 0.249 4.569 4.320 -0.000 0.000 0.114 14 A C 1.403 178.978 177.584 -0.015 0.000 1.422 14 A CA 0.829 52.850 52.037 -0.027 0.000 2.055 14 A CB -1.281 17.708 19.000 -0.019 0.000 2.028 14 A HN 0.741 nan 8.150 nan 0.000 0.884 15 Q N 0.779 120.574 119.800 -0.008 0.000 2.515 15 Q HA -0.016 4.324 4.340 -0.000 0.000 0.215 15 Q C 1.279 177.275 176.000 -0.006 0.000 0.983 15 Q CA 1.814 57.615 55.803 -0.003 0.000 0.905 15 Q CB -0.360 28.378 28.738 -0.001 0.000 0.961 15 Q HN 0.659 nan 8.270 nan 0.000 0.503 16 K N 0.190 120.582 120.400 -0.014 0.000 2.211 16 K HA 0.026 4.346 4.320 -0.000 0.000 0.201 16 K C 1.815 178.403 176.600 -0.021 0.000 1.052 16 K CA 0.929 57.206 56.287 -0.016 0.000 0.973 16 K CB 0.479 32.966 32.500 -0.021 0.000 0.766 16 K HN 0.107 nan 8.250 nan 0.000 0.466 17 V N 1.877 121.774 119.914 -0.028 0.000 2.374 17 V HA -0.102 4.018 4.120 -0.000 0.000 0.241 17 V C 1.868 177.951 176.094 -0.018 0.000 1.034 17 V CA 1.061 63.340 62.300 -0.035 0.000 1.037 17 V CB -0.566 31.223 31.823 -0.058 0.000 0.682 17 V HN 0.298 nan 8.190 nan 0.000 0.463 18 R N 1.176 121.672 120.500 -0.007 0.000 2.514 18 R HA 0.022 4.362 4.340 -0.000 0.000 0.216 18 R C 1.408 177.716 176.300 0.012 0.000 1.295 18 R CA 0.664 56.770 56.100 0.012 0.000 1.246 18 R CB -0.371 29.945 30.300 0.026 0.000 1.057 18 R HN 0.507 nan 8.270 nan 0.000 0.490 19 L N -0.947 120.279 121.223 0.004 0.000 2.537 19 L HA 0.138 4.478 4.340 -0.000 0.000 0.224 19 L C 1.500 178.374 176.870 0.007 0.000 1.065 19 L CA 0.493 55.336 54.840 0.005 0.000 0.860 19 L CB 0.729 42.788 42.059 0.000 0.000 1.086 19 L HN 0.051 nan 8.230 nan 0.000 0.482 20 V N -1.013 118.903 119.914 0.004 0.000 3.570 20 V HA 0.347 4.467 4.120 -0.000 0.000 0.257 20 V C 2.274 178.374 176.094 0.011 0.000 1.272 20 V CA 0.976 63.280 62.300 0.007 0.000 1.079 20 V CB 0.585 32.409 31.823 0.002 0.000 0.829 20 V HN 0.367 nan 8.190 nan 0.000 0.454 21 A N 0.787 123.612 122.820 0.009 0.000 1.908 21 A HA -0.245 4.075 4.320 -0.000 0.000 0.218 21 A C 1.627 179.227 177.584 0.028 0.000 1.181 21 A CA 2.384 54.430 52.037 0.015 0.000 0.627 21 A CB -0.746 18.262 19.000 0.014 0.000 0.818 21 A HN 0.682 nan 8.150 nan 0.000 0.445 22 D N 0.351 120.768 120.400 0.029 0.000 2.178 22 D HA -0.134 4.506 4.640 -0.000 0.000 0.201 22 D C 1.610 177.925 176.300 0.025 0.000 0.980 22 D CA 0.752 54.770 54.000 0.031 0.000 0.842 22 D CB -0.442 40.374 40.800 0.027 0.000 0.948 22 D HN 0.418 nan 8.370 nan 0.000 0.472 23 L N 0.052 121.287 121.223 0.022 0.000 2.270 23 L HA -0.184 4.156 4.340 -0.000 0.000 0.217 23 L C 1.768 178.651 176.870 0.021 0.000 1.107 23 L CA 0.906 55.758 54.840 0.020 0.000 0.772 23 L CB -0.222 41.850 42.059 0.021 0.000 0.902 23 L HN 0.181 nan 8.230 nan 0.000 0.439 24 I N -1.742 118.843 120.570 0.024 0.000 3.700 24 I HA -0.026 4.144 4.170 -0.000 0.000 0.232 24 I C 1.025 177.158 176.117 0.026 0.000 1.033 24 I CA -0.501 60.814 61.300 0.025 0.000 1.525 24 I CB -0.091 37.925 38.000 0.027 0.000 1.411 24 I HN -0.054 nan 8.210 nan 0.000 0.458 25 R N 1.623 122.144 120.500 0.034 0.000 2.291 25 R HA -0.247 4.093 4.340 -0.000 0.000 0.270 25 R C 0.728 177.045 176.300 0.029 0.000 1.002 25 R CA 0.677 56.800 56.100 0.038 0.000 0.920 25 R CB -1.079 29.244 30.300 0.040 0.000 2.449 25 R HN 0.908 nan 8.270 nan 0.000 0.527 26 G N 2.792 111.609 108.800 0.029 0.000 2.304 26 G HA2 -0.383 3.577 3.960 -0.000 0.000 0.252 26 G HA3 -0.383 3.577 3.960 -0.000 0.000 0.252 26 G C 0.334 175.244 174.900 0.017 0.000 1.014 26 G CA 0.533 45.645 45.100 0.022 0.000 0.619 26 G HN 0.571 nan 8.290 nan 0.000 0.525 27 K N 1.143 121.553 120.400 0.016 0.000 2.978 27 K HA 0.205 4.525 4.320 -0.000 0.000 0.261 27 K C 1.154 177.761 176.600 0.012 0.000 1.181 27 K CA 0.536 56.830 56.287 0.012 0.000 1.164 27 K CB -0.051 32.455 32.500 0.011 0.000 1.331 27 K HN 0.391 nan 8.250 nan 0.000 0.266 28 K N -1.101 119.307 120.400 0.012 0.000 1.968 28 K HA -0.257 4.063 4.320 -0.000 0.000 0.393 28 K C 0.672 177.281 176.600 0.016 0.000 1.775 28 K CA 1.523 57.818 56.287 0.012 0.000 0.654 28 K CB -1.213 31.292 32.500 0.008 0.000 1.066 28 K HN 0.141 nan 8.250 nan 0.000 0.701 29 V N -1.072 118.850 119.914 0.015 0.000 3.157 29 V HA -0.010 4.110 4.120 -0.000 0.000 0.253 29 V C 1.825 177.929 176.094 0.018 0.000 1.637 29 V CA 1.050 63.361 62.300 0.018 0.000 1.058 29 V CB 0.735 32.569 31.823 0.019 0.000 0.917 29 V HN 0.640 nan 8.190 nan 0.000 0.417 30 S N 0.402 116.110 115.700 0.013 0.000 2.380 30 S HA -0.212 4.258 4.470 -0.000 0.000 0.213 30 S C 1.762 176.368 174.600 0.009 0.000 1.037 30 S CA 1.483 59.689 58.200 0.011 0.000 1.034 30 S CB -0.327 62.876 63.200 0.004 0.000 1.022 30 S HN 0.473 nan 8.310 nan 0.000 0.418 31 Q N 0.697 120.498 119.800 0.000 0.000 2.291 31 Q HA 0.073 4.413 4.340 -0.000 0.000 0.205 31 Q C 1.994 177.999 176.000 0.007 0.000 0.970 31 Q CA 0.896 56.695 55.803 -0.007 0.000 0.876 31 Q CB -0.418 28.310 28.738 -0.017 0.000 0.935 31 Q HN 0.545 nan 8.270 nan 0.000 0.455 32 A N -0.165 122.664 122.820 0.014 0.000 2.263 32 A HA 0.008 4.328 4.320 -0.000 0.000 0.205 32 A C 1.645 179.247 177.584 0.030 0.000 1.226 32 A CA 0.510 52.560 52.037 0.021 0.000 0.810 32 A CB -0.195 18.817 19.000 0.020 0.000 0.784 32 A HN 0.302 nan 8.150 nan 0.000 0.486 33 L N -2.477 118.767 121.223 0.035 0.000 2.638 33 L HA 0.118 4.457 4.340 -0.000 0.000 0.195 33 L C 1.416 178.334 176.870 0.081 0.000 1.065 33 L CA 0.262 55.132 54.840 0.049 0.000 0.859 33 L CB 0.104 42.189 42.059 0.044 0.000 1.269 33 L HN 0.114 nan 8.230 nan 0.000 0.484 34 D N 0.773 121.220 120.400 0.078 0.000 2.220 34 D HA -0.227 4.413 4.640 -0.000 0.000 0.198 34 D C 2.104 178.521 176.300 0.194 0.000 1.001 34 D CA 1.287 55.364 54.000 0.128 0.000 0.875 34 D CB 0.056 40.837 40.800 -0.032 0.000 0.921 34 D HN 0.183 nan 8.370 nan 0.000 0.454 35 I N 0.847 121.476 120.570 0.100 0.000 2.076 35 I HA -0.249 3.921 4.170 -0.000 0.000 0.237 35 I C 2.428 178.622 176.117 0.129 0.000 1.059 35 I CA 0.837 62.197 61.300 0.100 0.000 1.317 35 I CB -1.145 36.886 38.000 0.053 0.000 1.037 35 I HN 0.075 nan 8.210 nan 0.000 0.398 36 L N 0.634 121.911 121.223 0.089 0.000 2.013 36 L HA -0.222 4.118 4.340 -0.000 0.000 0.212 36 L C 2.643 179.548 176.870 0.058 0.000 1.073 36 L CA 2.620 57.496 54.840 0.060 0.000 0.753 36 L CB -2.609 39.475 42.059 0.040 0.000 0.890 36 L HN 0.432 nan 8.230 nan 0.000 0.432 37 T N -4.205 110.407 114.554 0.096 0.000 3.155 37 T HA -0.164 4.186 4.350 -0.000 0.000 0.264 37 T C 0.659 175.261 174.700 -0.163 0.000 1.160 37 T CA 0.682 62.787 62.100 0.009 0.000 1.075 37 T CB -0.429 68.489 68.868 0.083 0.000 0.921 37 T HN 0.267 nan 8.240 nan 0.000 0.533 38 Y N 1.890 122.190 120.300 0.001 0.000 2.555 38 Y HA 0.365 4.915 4.550 -0.000 0.000 0.317 38 Y C 0.114 176.014 175.900 0.000 0.000 0.928 38 Y CA -1.213 56.888 58.100 0.001 0.000 1.116 38 Y CB 0.507 38.968 38.460 0.001 0.000 1.169 38 Y HN 0.324 nan 8.280 nan 0.000 0.627 39 T N -2.191 112.400 114.554 0.061 0.000 3.424 39 T HA 0.102 4.452 4.350 -0.000 0.000 0.293 39 T C -0.779 173.924 174.700 0.005 0.000 0.788 39 T CA -1.094 61.031 62.100 0.041 0.000 1.337 39 T CB -0.685 68.210 68.868 0.046 0.000 0.948 39 T HN 0.297 nan 8.240 nan 0.000 0.534 40 N N 2.222 120.916 118.700 -0.009 0.000 2.374 40 N HA 0.064 4.804 4.740 -0.000 0.000 0.298 40 N C -0.518 174.984 175.510 -0.013 0.000 1.273 40 N CA 0.118 53.156 53.050 -0.021 0.000 1.093 40 N CB -0.215 38.258 38.487 -0.023 0.000 1.486 40 N HN 0.694 nan 8.380 nan 0.000 0.488 41 K N 0.693 121.085 120.400 -0.014 0.000 2.543 41 K HA 0.097 4.417 4.320 -0.000 0.000 0.255 41 K C 0.437 177.026 176.600 -0.019 0.000 0.934 41 K CA -0.906 55.373 56.287 -0.014 0.000 0.810 41 K CB 2.331 34.826 32.500 -0.009 0.000 1.315 41 K HN 0.125 nan 8.250 nan 0.000 0.433 42 K N 2.235 122.623 120.400 -0.021 0.000 1.998 42 K HA -0.290 4.030 4.320 -0.000 0.000 0.228 42 K C 1.684 178.264 176.600 -0.033 0.000 1.053 42 K CA 2.774 59.046 56.287 -0.025 0.000 0.988 42 K CB -0.531 31.953 32.500 -0.026 0.000 0.735 42 K HN 0.723 nan 8.250 nan 0.000 0.448 43 A N 0.336 123.133 122.820 -0.039 0.000 1.986 43 A HA -0.130 4.190 4.320 -0.000 0.000 0.220 43 A C 2.380 179.939 177.584 -0.040 0.000 1.171 43 A CA 2.433 54.439 52.037 -0.053 0.000 0.640 43 A CB -1.227 17.743 19.000 -0.051 0.000 0.811 43 A HN 0.621 nan 8.150 nan 0.000 0.451 44 A N -0.263 122.543 122.820 -0.024 0.000 2.076 44 A HA 0.015 4.335 4.320 -0.000 0.000 0.220 44 A C 2.130 179.707 177.584 -0.012 0.000 1.160 44 A CA 1.897 53.926 52.037 -0.013 0.000 0.653 44 A CB -0.912 18.085 19.000 -0.005 0.000 0.801 44 A HN 1.296 nan 8.150 nan 0.000 0.455 45 V N -3.240 116.663 119.914 -0.019 0.000 3.608 45 V HA 0.162 4.282 4.120 -0.000 0.000 0.269 45 V C 1.729 177.818 176.094 -0.009 0.000 1.245 45 V CA 0.923 63.215 62.300 -0.013 0.000 1.138 45 V CB -0.433 31.381 31.823 -0.015 0.000 0.841 45 V HN 0.419 nan 8.190 nan 0.000 0.451 46 L N 0.665 121.871 121.223 -0.027 0.000 2.187 46 L HA 0.098 4.438 4.340 -0.000 0.000 0.197 46 L C 2.734 179.593 176.870 -0.018 0.000 1.090 46 L CA 1.375 56.192 54.840 -0.037 0.000 0.781 46 L CB -0.698 41.281 42.059 -0.132 0.000 0.956 46 L HN 0.350 nan 8.230 nan 0.000 0.463 47 V N -0.959 118.934 119.914 -0.036 0.000 2.688 47 V HA -0.236 3.884 4.120 -0.000 0.000 0.256 47 V C 2.485 178.581 176.094 0.003 0.000 1.084 47 V CA 2.017 64.306 62.300 -0.019 0.000 1.103 47 V CB -0.851 30.958 31.823 -0.023 0.000 0.688 47 V HN 0.434 nan 8.190 nan 0.000 0.480 48 K N 1.352 121.755 120.400 0.006 0.000 2.025 48 K HA -0.112 4.208 4.320 -0.000 0.000 0.207 48 K C 2.182 178.794 176.600 0.020 0.000 1.049 48 K CA 1.996 58.292 56.287 0.015 0.000 0.933 48 K CB -0.504 32.003 32.500 0.012 0.000 0.714 48 K HN 0.485 nan 8.250 nan 0.000 0.438 49 K N 0.006 120.420 120.400 0.025 0.000 2.001 49 K HA -0.049 4.271 4.320 -0.000 0.000 0.208 49 K C 1.899 178.519 176.600 0.034 0.000 1.048 49 K CA 1.470 57.776 56.287 0.032 0.000 0.932 49 K CB -0.152 32.376 32.500 0.047 0.000 0.715 49 K HN 0.017 nan 8.250 nan 0.000 0.437 50 V N 1.971 121.912 119.914 0.046 0.000 2.439 50 V HA -0.281 3.839 4.120 -0.000 0.000 0.253 50 V C 2.228 178.336 176.094 0.022 0.000 1.074 50 V CA 1.510 63.833 62.300 0.039 0.000 1.076 50 V CB -0.553 31.296 31.823 0.044 0.000 0.664 50 V HN 0.299 nan 8.190 nan 0.000 0.461 51 L N 1.406 122.642 121.223 0.021 0.000 1.961 51 L HA -0.200 4.140 4.340 -0.000 0.000 0.210 51 L C 2.550 179.432 176.870 0.020 0.000 1.072 51 L CA 2.392 57.244 54.840 0.020 0.000 0.749 51 L CB -0.801 41.271 42.059 0.022 0.000 0.889 51 L HN 0.613 nan 8.230 nan 0.000 0.432 52 E N -1.837 118.375 120.200 0.020 0.000 2.526 52 E HA -0.051 4.299 4.350 -0.000 0.000 0.198 52 E C 1.283 177.892 176.600 0.015 0.000 1.091 52 E CA 0.712 57.124 56.400 0.019 0.000 0.880 52 E CB -0.195 29.516 29.700 0.018 0.000 0.873 52 E HN 0.382 nan 8.360 nan 0.000 0.527 53 S N -0.247 115.462 115.700 0.014 0.000 2.523 53 S HA 0.291 4.761 4.470 -0.000 0.000 0.217 53 S C 1.468 176.073 174.600 0.009 0.000 0.996 53 S CA 0.210 58.415 58.200 0.008 0.000 0.921 53 S CB 0.814 64.018 63.200 0.008 0.000 0.829 53 S HN 0.457 nan 8.310 nan 0.000 0.495 54 A N 0.727 123.556 122.820 0.015 0.000 1.984 54 A HA 0.334 4.654 4.320 -0.000 0.000 0.203 54 A C 1.655 179.254 177.584 0.024 0.000 1.292 54 A CA 0.194 52.242 52.037 0.019 0.000 0.782 54 A CB -0.383 18.629 19.000 0.020 0.000 0.924 54 A HN 0.328 nan 8.150 nan 0.000 0.475 55 I N 0.767 121.351 120.570 0.023 0.000 2.286 55 I HA -0.192 3.978 4.170 -0.000 0.000 0.248 55 I C 2.720 178.855 176.117 0.031 0.000 1.115 55 I CA 1.121 62.436 61.300 0.026 0.000 1.392 55 I CB -0.444 37.571 38.000 0.024 0.000 1.065 55 I HN 0.336 nan 8.210 nan 0.000 0.418 56 A N 0.173 123.010 122.820 0.028 0.000 1.845 56 A HA -0.252 4.068 4.320 -0.000 0.000 0.215 56 A C 2.149 179.767 177.584 0.056 0.000 1.195 56 A CA 2.205 54.262 52.037 0.034 0.000 0.616 56 A CB -1.175 17.833 19.000 0.012 0.000 0.832 56 A HN 0.544 nan 8.150 nan 0.000 0.443 57 N N 0.093 118.819 118.700 0.043 0.000 2.348 57 N HA -0.090 4.650 4.740 -0.000 0.000 0.185 57 N C 1.779 177.326 175.510 0.061 0.000 1.019 57 N CA 0.766 53.851 53.050 0.059 0.000 0.880 57 N CB -0.204 38.304 38.487 0.036 0.000 0.965 57 N HN 0.544 nan 8.380 nan 0.000 0.437 58 A N 1.255 124.103 122.820 0.046 0.000 1.930 58 A HA -0.130 4.190 4.320 -0.000 0.000 0.217 58 A C 2.035 179.642 177.584 0.038 0.000 1.175 58 A CA 1.126 53.185 52.037 0.037 0.000 0.627 58 A CB -0.032 18.986 19.000 0.030 0.000 0.815 58 A HN 0.146 nan 8.150 nan 0.000 0.443 59 E N -0.360 119.871 120.200 0.052 0.000 2.021 59 E HA -0.020 4.330 4.350 -0.000 0.000 0.191 59 E C 0.864 177.499 176.600 0.059 0.000 0.971 59 E CA 0.173 56.603 56.400 0.050 0.000 0.825 59 E CB -0.969 28.767 29.700 0.059 0.000 0.788 59 E HN 0.690 nan 8.360 nan 0.000 0.460 60 H N 1.551 120.623 119.070 0.004 0.000 2.801 60 H HA -0.058 4.498 4.556 -0.000 0.000 0.377 60 H C 0.764 176.094 175.328 0.002 0.000 1.304 60 H CA 1.433 57.483 56.048 0.003 0.000 1.451 60 H CB 0.412 30.175 29.762 0.002 0.000 1.474 60 H HN 0.260 nan 8.280 nan 0.000 0.620 61 N N -0.357 118.289 118.700 -0.091 0.000 3.267 61 N HA -0.284 4.456 4.740 -0.000 0.000 0.194 61 N C -0.601 174.894 175.510 -0.025 0.000 0.368 61 N CA 2.125 55.190 53.050 0.025 0.000 2.017 61 N CB -0.953 37.621 38.487 0.145 0.000 1.401 61 N HN 0.685 nan 8.380 nan 0.000 0.383 62 D N 0.864 121.272 120.400 0.012 0.000 2.592 62 D HA 0.502 5.142 4.640 -0.000 0.000 0.259 62 D C 1.169 177.471 176.300 0.003 0.000 1.144 62 D CA 0.155 54.156 54.000 0.002 0.000 1.080 62 D CB 0.471 41.279 40.800 0.012 0.000 1.225 62 D HN 0.753 nan 8.370 nan 0.000 0.619 63 G N -0.536 108.265 108.800 0.002 0.000 2.726 63 G HA2 0.310 4.270 3.960 -0.000 0.000 0.261 63 G HA3 0.310 4.270 3.960 -0.000 0.000 0.261 63 G C -0.531 174.369 174.900 0.000 0.000 1.352 63 G CA 0.306 45.409 45.100 0.004 0.000 0.906 63 G HN 1.278 nan 8.290 nan 0.000 0.566 64 A N -1.139 121.684 122.820 0.004 0.000 2.569 64 A HA 0.659 4.979 4.320 -0.000 0.000 0.292 64 A C -0.309 177.279 177.584 0.007 0.000 1.032 64 A CA 1.140 53.178 52.037 0.003 0.000 0.669 64 A CB 1.014 20.011 19.000 -0.005 0.000 1.290 64 A HN 2.825 nan 8.150 nan 0.000 0.422 65 D N -0.252 120.153 120.400 0.009 0.000 10.092 65 D HA -0.151 4.489 4.640 -0.000 0.000 0.312 65 D C 0.865 177.172 176.300 0.013 0.000 2.843 65 D CA 1.086 55.092 54.000 0.010 0.000 2.551 65 D CB 0.034 40.838 40.800 0.007 0.000 1.086 65 D HN 1.368 nan 8.370 nan 0.000 0.830 66 I N 0.429 121.007 120.570 0.014 0.000 2.867 66 I HA -0.024 4.146 4.170 -0.000 0.000 0.265 66 I C 1.612 177.737 176.117 0.013 0.000 1.162 66 I CA 0.710 62.020 61.300 0.016 0.000 1.471 66 I CB -0.756 37.255 38.000 0.018 0.000 1.123 66 I HN 0.260 nan 8.210 nan 0.000 0.440 67 D N 2.797 123.204 120.400 0.011 0.000 2.239 67 D HA -0.209 4.431 4.640 -0.000 0.000 0.202 67 D C 0.947 177.252 176.300 0.008 0.000 0.993 67 D CA 1.895 55.901 54.000 0.009 0.000 0.874 67 D CB -0.173 40.631 40.800 0.007 0.000 0.922 67 D HN 0.651 nan 8.370 nan 0.000 0.464 68 D N -0.146 120.259 120.400 0.008 0.000 2.388 68 D HA 0.033 4.673 4.640 -0.000 0.000 0.221 68 D C 0.385 176.691 176.300 0.010 0.000 1.133 68 D CA -0.325 53.680 54.000 0.008 0.000 0.831 68 D CB 0.192 40.996 40.800 0.006 0.000 0.962 68 D HN 0.030 nan 8.370 nan 0.000 0.502 69 L N 1.280 122.510 121.223 0.012 0.000 2.343 69 L HA 0.419 4.758 4.340 -0.000 0.000 0.275 69 L C 0.302 177.181 176.870 0.015 0.000 1.056 69 L CA -0.557 54.291 54.840 0.014 0.000 0.804 69 L CB 1.509 43.578 42.059 0.017 0.000 1.203 69 L HN 0.044 nan 8.230 nan 0.000 0.440 70 K N 0.664 121.074 120.400 0.017 0.000 2.523 70 K HA 0.465 4.785 4.320 -0.000 0.000 0.257 70 K C -0.980 175.634 176.600 0.023 0.000 0.932 70 K CA -0.853 55.445 56.287 0.018 0.000 0.812 70 K CB 1.963 34.471 32.500 0.015 0.000 1.326 70 K HN 0.162 nan 8.250 nan 0.000 0.433 71 V N 4.221 124.150 119.914 0.026 0.000 2.220 71 V HA -0.058 4.062 4.120 -0.000 0.000 0.236 71 V C 0.995 177.111 176.094 0.037 0.000 1.314 71 V CA 0.857 63.177 62.300 0.034 0.000 1.349 71 V CB -1.179 30.665 31.823 0.035 0.000 1.428 71 V HN 0.996 nan 8.190 nan 0.000 0.495 72 T N 2.376 116.951 114.554 0.036 0.000 2.849 72 T HA -0.086 4.264 4.350 -0.000 0.000 0.270 72 T C 0.733 175.459 174.700 0.044 0.000 1.066 72 T CA 1.184 63.304 62.100 0.033 0.000 1.130 72 T CB 0.009 68.894 68.868 0.028 0.000 0.864 72 T HN 0.543 nan 8.240 nan 0.000 0.481 73 K N -0.438 120.004 120.400 0.069 0.000 2.578 73 K HA 0.697 5.017 4.320 -0.000 0.000 0.269 73 K C -2.291 174.409 176.600 0.167 0.000 0.941 73 K CA -1.044 55.306 56.287 0.106 0.000 0.847 73 K CB 2.011 34.572 32.500 0.102 0.000 1.397 73 K HN 0.155 nan 8.250 nan 0.000 0.422 74 I N 3.735 124.440 120.570 0.226 0.000 2.775 74 I HA 0.821 4.991 4.170 -0.000 0.000 0.295 74 I C -2.133 174.210 176.117 0.377 0.000 1.287 74 I CA -0.389 61.047 61.300 0.226 0.000 1.029 74 I CB 1.559 39.621 38.000 0.103 0.000 1.282 74 I HN 0.561 nan 8.210 nan 0.000 0.426 75 F N 6.501 126.457 119.950 0.011 0.000 2.740 75 F HA 0.670 5.197 4.527 -0.000 0.000 0.312 75 F C -1.746 174.064 175.800 0.017 0.000 1.121 75 F CA -1.054 56.952 58.000 0.011 0.000 0.977 75 F CB 0.089 39.095 39.000 0.010 0.000 1.265 75 F HN 0.425 nan 8.300 nan 0.000 0.443 76 V N -0.602 119.314 119.914 0.003 0.000 2.815 76 V HA 0.934 5.054 4.120 -0.000 0.000 0.314 76 V C -1.359 174.769 176.094 0.057 0.000 1.064 76 V CA -0.460 61.800 62.300 -0.067 0.000 0.952 76 V CB 1.909 33.705 31.823 -0.044 0.000 1.020 76 V HN 0.841 nan 8.190 nan 0.000 0.439 77 D N 0.944 121.374 120.400 0.050 0.000 2.575 77 D HA 0.373 5.013 4.640 -0.000 0.000 0.236 77 D C -0.729 175.582 176.300 0.018 0.000 1.075 77 D CA -0.537 53.519 54.000 0.092 0.000 0.860 77 D CB 1.786 42.684 40.800 0.164 0.000 1.475 77 D HN 0.758 nan 8.370 nan 0.000 0.474 78 E N 0.824 121.029 120.200 0.010 0.000 2.614 78 E HA 0.246 4.596 4.350 -0.000 0.000 0.245 78 E C 0.301 176.838 176.600 -0.106 0.000 1.039 78 E CA 0.087 56.465 56.400 -0.036 0.000 0.948 78 E CB 0.369 30.064 29.700 -0.010 0.000 0.937 78 E HN 0.448 nan 8.360 nan 0.000 0.498 79 G N 4.218 112.892 108.800 -0.210 0.000 2.476 79 G HA2 0.239 4.199 3.960 -0.000 0.000 0.286 79 G HA3 0.239 4.199 3.960 -0.000 0.000 0.286 79 G C -2.396 172.410 174.900 -0.156 0.000 1.177 79 G CA -1.441 43.428 45.100 -0.387 0.000 0.870 79 G HN 0.296 nan 8.290 nan 0.000 0.528 80 P HA 0.032 nan 4.420 nan 0.000 0.250 80 P C 0.349 177.656 177.300 0.011 0.000 1.198 80 P CA 0.037 63.147 63.100 0.016 0.000 1.118 80 P CB -0.240 31.519 31.700 0.099 0.000 1.208 81 S N 3.878 119.574 115.700 -0.007 0.000 2.552 81 S HA 0.156 4.626 4.470 -0.000 0.000 0.289 81 S C 0.445 175.046 174.600 0.001 0.000 1.304 81 S CA -0.549 57.648 58.200 -0.006 0.000 1.063 81 S CB 0.183 63.377 63.200 -0.009 0.000 0.848 81 S HN 0.251 nan 8.310 nan 0.000 0.499 82 M N 2.910 122.511 119.600 0.000 0.000 2.235 82 M HA 0.279 4.759 4.480 -0.000 0.000 0.351 82 M C 0.377 176.676 176.300 -0.002 0.000 1.178 82 M CA -0.267 55.033 55.300 -0.001 0.000 1.143 82 M CB 0.563 33.162 32.600 -0.002 0.000 1.530 82 M HN 0.515 nan 8.290 nan 0.000 0.461 83 K N 2.619 123.018 120.400 -0.001 0.000 2.143 83 K HA 0.667 4.987 4.320 -0.000 0.000 0.272 83 K C -0.595 176.004 176.600 -0.002 0.000 1.001 83 K CA -0.478 55.808 56.287 -0.001 0.000 0.915 83 K CB 1.881 34.380 32.500 -0.001 0.000 1.047 83 K HN 0.579 nan 8.250 nan 0.000 0.458 84 R N 0.719 121.217 120.500 -0.002 0.000 2.762 84 R HA 0.575 4.915 4.340 -0.000 0.000 0.271 84 R C -1.248 175.050 176.300 -0.002 0.000 1.038 84 R CA -0.567 55.532 56.100 -0.002 0.000 0.906 84 R CB 1.294 31.592 30.300 -0.003 0.000 1.259 84 R HN 0.596 nan 8.270 nan 0.000 0.457 85 I N 1.379 121.948 120.570 -0.002 0.000 2.582 85 I HA 0.486 4.656 4.170 -0.000 0.000 0.292 85 I C -0.917 175.198 176.117 -0.002 0.000 1.066 85 I CA -0.910 60.389 61.300 -0.002 0.000 1.053 85 I CB 2.127 40.126 38.000 -0.002 0.000 1.241 85 I HN 0.308 nan 8.210 nan 0.000 0.421 86 M N 6.905 126.504 119.600 -0.002 0.000 2.142 86 M HA 0.469 4.949 4.480 -0.000 0.000 0.299 86 M C -2.717 173.582 176.300 -0.002 0.000 0.960 86 M CA -2.475 52.824 55.300 -0.002 0.000 0.920 86 M CB 1.956 34.555 32.600 -0.002 0.000 1.541 86 M HN 0.091 nan 8.290 nan 0.000 0.429 87 P HA 0.241 nan 4.420 nan 0.000 0.267 87 P C -0.909 176.390 177.300 -0.001 0.000 1.205 87 P CA 0.044 63.143 63.100 -0.001 0.000 0.765 87 P CB 0.558 32.257 31.700 -0.001 0.000 0.828 88 R N 2.424 122.924 120.500 -0.001 0.000 2.750 88 R HA 0.718 5.058 4.340 -0.000 0.000 0.281 88 R C -0.640 175.659 176.300 -0.001 0.000 0.972 88 R CA -0.978 55.121 56.100 -0.001 0.000 0.912 88 R CB 1.202 31.501 30.300 -0.001 0.000 1.187 88 R HN 0.498 nan 8.270 nan 0.000 0.464 89 A N 2.234 125.053 122.820 -0.001 0.000 2.583 89 A HA 0.092 4.412 4.320 -0.000 0.000 0.231 89 A C -0.241 177.342 177.584 -0.001 0.000 1.065 89 A CA 0.872 52.908 52.037 -0.001 0.000 0.760 89 A CB -0.122 18.877 19.000 -0.001 0.000 1.001 89 A HN 0.832 nan 8.150 nan 0.000 0.509 90 K N -0.159 120.240 120.400 -0.001 0.000 3.209 90 K HA -0.206 4.114 4.320 -0.000 0.000 0.289 90 K C 0.795 177.395 176.600 -0.001 0.000 1.191 90 K CA 0.962 57.249 56.287 -0.001 0.000 0.851 90 K CB -2.298 30.202 32.500 -0.001 0.000 1.242 90 K HN 2.515 nan 8.250 nan 0.000 0.480 91 G N 0.419 109.219 108.800 -0.001 0.000 2.225 91 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.264 91 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.264 91 G C -0.129 174.770 174.900 -0.001 0.000 1.060 91 G CA 0.690 45.790 45.100 -0.001 0.000 0.833 91 G HN 0.361 nan 8.290 nan 0.000 0.498 92 R N -0.416 120.083 120.500 -0.001 0.000 2.720 92 R HA 0.853 5.193 4.340 -0.000 0.000 0.272 92 R C 0.333 176.633 176.300 -0.001 0.000 0.991 92 R CA 0.152 56.252 56.100 -0.001 0.000 1.010 92 R CB 1.647 31.947 30.300 -0.001 0.000 1.141 92 R HN 0.663 nan 8.270 nan 0.000 0.494 93 A N 1.052 123.871 122.820 -0.001 0.000 2.423 93 A HA 0.649 4.969 4.320 -0.000 0.000 0.304 93 A C -1.441 176.142 177.584 -0.001 0.000 1.104 93 A CA -0.720 51.316 52.037 -0.001 0.000 0.757 93 A CB 1.412 20.412 19.000 -0.001 0.000 1.313 93 A HN 0.611 nan 8.150 nan 0.000 0.423 94 D N -0.558 119.841 120.400 -0.001 0.000 2.645 94 D HA 0.408 5.048 4.640 -0.000 0.000 0.228 94 D C 0.772 177.071 176.300 -0.001 0.000 1.148 94 D CA -0.605 53.394 54.000 -0.001 0.000 0.860 94 D CB 2.104 42.903 40.800 -0.001 0.000 1.548 94 D HN 0.427 nan 8.370 nan 0.000 0.460 95 R N 1.294 121.793 120.500 -0.001 0.000 2.103 95 R HA -0.051 4.289 4.340 -0.000 0.000 0.234 95 R C 0.644 176.943 176.300 -0.001 0.000 1.132 95 R CA 0.966 57.065 56.100 -0.001 0.000 0.925 95 R CB -0.772 29.528 30.300 -0.001 0.000 0.842 95 R HN 0.748 nan 8.270 nan 0.000 0.430 96 I N 0.860 121.429 120.570 -0.002 0.000 7.658 96 I HA -0.235 3.935 4.170 -0.000 0.000 0.126 96 I C -1.565 174.550 176.117 -0.003 0.000 1.662 96 I CA 0.010 61.309 61.300 -0.002 0.000 2.297 96 I CB 0.089 38.088 38.000 -0.003 0.000 3.355 96 I HN 0.027 nan 8.210 nan 0.000 0.241 97 L N 8.829 130.050 121.223 -0.003 0.000 2.296 97 L HA 0.417 4.757 4.340 -0.000 0.000 0.286 97 L C 0.428 177.295 176.870 -0.005 0.000 1.023 97 L CA -0.223 54.615 54.840 -0.004 0.000 0.812 97 L CB 1.301 43.357 42.059 -0.004 0.000 1.223 97 L HN 0.520 nan 8.230 nan 0.000 0.421 98 K N 4.612 125.009 120.400 -0.005 0.000 2.265 98 K HA 0.243 4.563 4.320 -0.000 0.000 0.242 98 K C 0.032 176.627 176.600 -0.007 0.000 1.137 98 K CA -0.473 55.810 56.287 -0.006 0.000 1.082 98 K CB 0.464 32.962 32.500 -0.004 0.000 1.731 98 K HN 0.520 nan 8.250 nan 0.000 0.392 99 R N 0.700 121.193 120.500 -0.012 0.000 2.623 99 R HA 0.074 4.413 4.340 -0.000 0.000 0.271 99 R C 0.200 176.485 176.300 -0.026 0.000 1.043 99 R CA 0.090 56.178 56.100 -0.020 0.000 1.083 99 R CB -0.289 29.998 30.300 -0.023 0.000 0.974 99 R HN 0.228 nan 8.270 nan 0.000 0.436 100 T N -0.882 113.648 114.554 -0.040 0.000 2.919 100 T HA 0.569 4.919 4.350 -0.000 0.000 0.282 100 T C -0.124 174.506 174.700 -0.117 0.000 1.020 100 T CA -0.951 61.117 62.100 -0.052 0.000 0.994 100 T CB 1.734 70.596 68.868 -0.010 0.000 1.180 100 T HN 0.558 nan 8.240 nan 0.000 0.566 101 S N -0.386 115.232 115.700 -0.137 0.000 2.599 101 S HA 0.520 4.990 4.470 -0.000 0.000 0.287 101 S C -1.279 173.235 174.600 -0.144 0.000 1.105 101 S CA -0.852 57.257 58.200 -0.152 0.000 0.899 101 S CB 1.090 64.224 63.200 -0.111 0.000 1.100 101 S HN 0.752 nan 8.310 nan 0.000 0.482 102 H N 1.342 120.346 119.070 -0.110 0.000 2.317 102 H HA 0.442 4.998 4.556 -0.000 0.000 0.231 102 H C -0.139 175.078 175.328 -0.185 0.000 1.442 102 H CA -0.731 55.234 56.048 -0.139 0.000 1.336 102 H CB -0.391 29.277 29.762 -0.155 0.000 1.533 102 H HN 0.462 nan 8.280 nan 0.000 0.522 103 I N 1.467 122.017 120.570 -0.034 0.000 2.932 103 I HA -0.070 4.100 4.170 -0.000 0.000 0.295 103 I C 0.252 176.236 176.117 -0.222 0.000 1.227 103 I CA 1.105 62.325 61.300 -0.133 0.000 1.429 103 I CB 0.452 38.397 38.000 -0.092 0.000 1.339 103 I HN 0.278 nan 8.210 nan 0.000 0.589 104 T N 4.920 119.246 114.554 -0.381 0.000 3.170 104 T HA 0.384 4.734 4.350 -0.000 0.000 0.315 104 T C -0.506 174.045 174.700 -0.249 0.000 0.967 104 T CA -0.544 61.286 62.100 -0.451 0.000 1.024 104 T CB 1.325 69.555 68.868 -1.063 0.000 1.018 104 T HN 0.186 nan 8.240 nan 0.000 0.449 105 V N 3.131 122.991 119.914 -0.089 0.000 2.472 105 V HA 0.638 4.758 4.120 -0.000 0.000 0.290 105 V C -0.199 175.920 176.094 0.041 0.000 1.037 105 V CA -0.729 61.569 62.300 -0.004 0.000 0.908 105 V CB 1.889 33.714 31.823 0.003 0.000 0.985 105 V HN 0.740 nan 8.190 nan 0.000 0.454 106 V N 5.255 125.215 119.914 0.077 0.000 2.380 106 V HA 0.296 4.416 4.120 -0.000 0.000 0.272 106 V C -0.118 176.011 176.094 0.059 0.000 1.011 106 V CA -0.393 61.956 62.300 0.082 0.000 0.826 106 V CB 1.453 33.350 31.823 0.125 0.000 1.040 106 V HN 0.637 nan 8.190 nan 0.000 0.441 107 V N 3.794 123.734 119.914 0.043 0.000 2.904 107 V HA 0.889 5.009 4.120 -0.000 0.000 0.305 107 V C 0.250 176.362 176.094 0.031 0.000 1.067 107 V CA 0.767 63.088 62.300 0.034 0.000 1.044 107 V CB 2.106 33.947 31.823 0.029 0.000 1.050 107 V HN 0.940 nan 8.190 nan 0.000 0.475 108 S N 2.101 117.816 115.700 0.025 0.000 2.703 108 S HA 0.417 4.887 4.470 -0.000 0.000 0.273 108 S C -0.243 174.367 174.600 0.016 0.000 1.178 108 S CA 0.167 58.379 58.200 0.021 0.000 0.838 108 S CB 1.372 64.585 63.200 0.021 0.000 1.178 108 S HN 0.834 nan 8.310 nan 0.000 0.494 109 D N 0.716 121.124 120.400 0.013 0.000 2.394 109 D HA 0.256 4.896 4.640 -0.000 0.000 0.237 109 D C 0.990 177.296 176.300 0.009 0.000 1.028 109 D CA 0.383 54.389 54.000 0.010 0.000 0.937 109 D CB -0.209 40.596 40.800 0.008 0.000 1.072 109 D HN 0.423 nan 8.370 nan 0.000 0.457 110 R N 0.000 120.505 120.500 0.008 0.000 2.786 110 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 110 R CA 0.000 56.104 56.100 0.006 0.000 0.921 110 R CB 0.000 30.303 30.300 0.005 0.000 0.687 110 R HN 0.000 nan 8.270 nan 0.000 0.535