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 3og0_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 0.000 176.311 176.300 0.018 0.000 1.140 1 M CA 0.000 55.308 55.300 0.014 0.000 0.988 1 M CB 0.000 32.607 32.600 0.012 0.000 1.302 2 E N -0.097 120.114 120.200 0.019 0.000 3.769 2 E HA 0.206 4.556 4.350 -0.000 0.000 0.265 2 E C -0.856 175.756 176.600 0.020 0.000 1.260 2 E CA 1.043 57.457 56.400 0.023 0.000 1.835 2 E CB 0.149 29.865 29.700 0.026 0.000 1.819 2 E HN 0.836 nan 8.360 nan 0.000 0.824 3 T N 2.163 116.728 114.554 0.018 0.000 1.654 3 T HA -0.166 4.184 4.350 -0.000 0.000 0.631 3 T C -0.206 174.500 174.700 0.011 0.000 0.940 3 T CA 1.035 63.144 62.100 0.016 0.000 3.353 3 T CB -1.358 67.521 68.868 0.018 0.000 1.933 3 T HN 0.297 nan 8.240 nan 0.000 0.395 4 I N -0.001 120.571 120.570 0.004 0.000 2.608 4 I HA 0.970 5.140 4.170 -0.000 0.000 0.295 4 I C -0.279 175.827 176.117 -0.019 0.000 1.049 4 I CA -1.124 60.172 61.300 -0.008 0.000 1.063 4 I CB 2.269 40.265 38.000 -0.007 0.000 1.248 4 I HN 0.660 nan 8.210 nan 0.000 0.424 5 A N 5.131 127.934 122.820 -0.028 0.000 2.423 5 A HA 0.991 5.311 4.320 -0.000 0.000 0.304 5 A C -0.809 176.751 177.584 -0.039 0.000 1.104 5 A CA -0.661 51.358 52.037 -0.030 0.000 0.757 5 A CB 1.545 20.533 19.000 -0.020 0.000 1.313 5 A HN 0.980 nan 8.150 nan 0.000 0.423 6 K N 0.393 120.777 120.400 -0.027 0.000 2.533 6 K HA 0.562 4.882 4.320 -0.000 0.000 0.284 6 K C -1.753 174.878 176.600 0.051 0.000 1.025 6 K CA -0.845 55.437 56.287 -0.007 0.000 0.900 6 K CB 1.533 34.010 32.500 -0.039 0.000 1.519 6 K HN 0.672 nan 8.250 nan 0.000 0.432 7 H N 1.168 120.237 119.070 -0.001 0.000 2.906 7 H HA 0.420 4.976 4.556 -0.000 0.000 0.324 7 H C -1.275 174.127 175.328 0.124 0.000 0.973 7 H CA -0.545 55.522 56.048 0.032 0.000 1.321 7 H CB 1.107 30.877 29.762 0.014 0.000 1.535 7 H HN 0.603 nan 8.280 nan 0.000 0.518 8 R N 2.760 123.406 120.500 0.244 0.000 2.664 8 R HA 0.286 4.626 4.340 -0.000 0.000 0.286 8 R C -0.081 176.522 176.300 0.506 0.000 0.967 8 R CA -0.808 55.656 56.100 0.607 0.000 0.933 8 R CB 1.283 31.746 30.300 0.272 0.000 1.146 8 R HN 0.784 nan 8.270 nan 0.000 0.468 9 H N -0.665 118.568 119.070 0.273 0.000 4.251 9 H HA -0.158 4.398 4.556 -0.000 0.000 0.125 9 H C -0.175 175.202 175.328 0.081 0.000 0.689 9 H CA 0.315 56.425 56.048 0.104 0.000 1.244 9 H CB -1.514 28.311 29.762 0.104 0.000 0.672 9 H HN 0.850 nan 8.280 nan 0.000 0.576 10 A N 1.861 124.878 122.820 0.327 0.000 2.616 10 A HA 0.007 4.327 4.320 -0.000 0.000 0.242 10 A C 0.793 178.359 177.584 -0.030 0.000 0.987 10 A CA 0.750 52.846 52.037 0.099 0.000 0.800 10 A CB 0.164 18.995 19.000 -0.282 0.000 0.883 10 A HN 0.315 nan 8.150 nan 0.000 0.496 11 R N 2.302 122.787 120.500 -0.025 0.000 3.956 11 R HA 0.376 4.716 4.340 -0.000 0.000 0.237 11 R C -0.013 176.249 176.300 -0.063 0.000 1.552 11 R CA 0.299 56.380 56.100 -0.033 0.000 1.529 11 R CB -0.320 29.982 30.300 0.004 0.000 1.376 11 R HN 0.736 nan 8.270 nan 0.000 0.733 12 S N -0.794 114.856 115.700 -0.084 0.000 2.929 12 S HA 0.463 4.933 4.470 -0.000 0.000 0.311 12 S C -0.879 173.680 174.600 -0.069 0.000 1.213 12 S CA -0.440 57.716 58.200 -0.074 0.000 0.908 12 S CB 1.083 64.230 63.200 -0.089 0.000 1.287 12 S HN 0.401 nan 8.310 nan 0.000 0.594 13 S N 0.567 116.233 115.700 -0.057 0.000 2.651 13 S HA 0.754 5.224 4.470 -0.000 0.000 0.291 13 S C 1.024 175.598 174.600 -0.043 0.000 1.141 13 S CA -0.049 58.123 58.200 -0.046 0.000 1.027 13 S CB 1.236 64.418 63.200 -0.031 0.000 1.043 13 S HN 1.121 nan 8.310 nan 0.000 0.530 14 A N 0.711 123.511 122.820 -0.032 0.000 1.969 14 A HA -0.083 4.237 4.320 -0.000 0.000 0.218 14 A C 2.185 179.765 177.584 -0.006 0.000 1.169 14 A CA 1.589 53.617 52.037 -0.016 0.000 0.635 14 A CB -0.980 18.020 19.000 -0.000 0.000 0.810 14 A HN 0.944 nan 8.150 nan 0.000 0.445 15 Q N -0.445 119.350 119.800 -0.008 0.000 2.172 15 Q HA -0.121 4.219 4.340 -0.000 0.000 0.200 15 Q C 1.864 177.860 176.000 -0.007 0.000 0.964 15 Q CA 1.474 57.275 55.803 -0.003 0.000 0.855 15 Q CB -0.032 28.704 28.738 -0.003 0.000 0.918 15 Q HN 0.681 nan 8.270 nan 0.000 0.444 16 K N -0.583 119.808 120.400 -0.016 0.000 2.007 16 K HA -0.061 4.259 4.320 -0.000 0.000 0.206 16 K C 2.072 178.659 176.600 -0.021 0.000 1.047 16 K CA 1.294 57.570 56.287 -0.019 0.000 0.937 16 K CB 0.031 32.515 32.500 -0.026 0.000 0.718 16 K HN 0.014 nan 8.250 nan 0.000 0.438 17 V N 1.437 121.333 119.914 -0.031 0.000 2.255 17 V HA -0.283 3.837 4.120 -0.000 0.000 0.247 17 V C 2.289 178.375 176.094 -0.013 0.000 1.051 17 V CA 1.853 64.132 62.300 -0.034 0.000 1.018 17 V CB -0.511 31.283 31.823 -0.048 0.000 0.641 17 V HN 0.288 nan 8.190 nan 0.000 0.445 18 R N -0.723 119.776 120.500 -0.001 0.000 2.170 18 R HA -0.197 4.143 4.340 -0.000 0.000 0.242 18 R C 2.117 178.425 176.300 0.014 0.000 1.145 18 R CA 1.391 57.500 56.100 0.016 0.000 0.984 18 R CB -0.284 30.030 30.300 0.023 0.000 0.869 18 R HN 0.419 nan 8.270 nan 0.000 0.455 19 L N -0.662 120.564 121.223 0.005 0.000 2.072 19 L HA -0.057 4.283 4.340 -0.000 0.000 0.205 19 L C 1.907 178.781 176.870 0.006 0.000 1.079 19 L CA 1.402 56.245 54.840 0.005 0.000 0.752 19 L CB -0.192 41.867 42.059 0.001 0.000 0.906 19 L HN 0.007 nan 8.230 nan 0.000 0.436 20 V N -0.898 119.017 119.914 0.002 0.000 3.649 20 V HA 0.176 4.296 4.120 -0.000 0.000 0.275 20 V C 2.164 178.261 176.094 0.006 0.000 1.281 20 V CA 0.854 63.156 62.300 0.003 0.000 1.143 20 V CB 0.125 31.946 31.823 -0.003 0.000 0.892 20 V HN 0.449 nan 8.190 nan 0.000 0.441 21 A N 0.052 122.877 122.820 0.008 0.000 1.872 21 A HA -0.160 4.160 4.320 -0.000 0.000 0.214 21 A C 1.698 179.297 177.584 0.025 0.000 1.187 21 A CA 1.907 53.953 52.037 0.015 0.000 0.614 21 A CB -0.554 18.459 19.000 0.021 0.000 0.826 21 A HN 0.558 nan 8.150 nan 0.000 0.442 22 D N -0.379 120.037 120.400 0.027 0.000 2.378 22 D HA -0.015 4.625 4.640 -0.000 0.000 0.227 22 D C 1.526 177.840 176.300 0.023 0.000 1.012 22 D CA 0.157 54.174 54.000 0.029 0.000 0.905 22 D CB -0.036 40.780 40.800 0.027 0.000 0.895 22 D HN 0.416 nan 8.370 nan 0.000 0.532 23 L N 0.337 121.572 121.223 0.020 0.000 2.131 23 L HA 0.041 4.381 4.340 -0.000 0.000 0.206 23 L C 1.600 178.482 176.870 0.020 0.000 1.087 23 L CA 0.968 55.819 54.840 0.018 0.000 0.767 23 L CB 0.102 42.171 42.059 0.016 0.000 0.917 23 L HN 0.101 nan 8.230 nan 0.000 0.441 24 I N -3.864 116.718 120.570 0.020 0.000 4.018 24 I HA 0.147 4.317 4.170 -0.000 0.000 0.337 24 I C 1.121 177.253 176.117 0.024 0.000 1.327 24 I CA -0.453 60.859 61.300 0.021 0.000 1.100 24 I CB -0.149 37.861 38.000 0.017 0.000 1.025 24 I HN 0.009 nan 8.210 nan 0.000 0.396 25 R N 2.449 122.966 120.500 0.029 0.000 2.522 25 R HA 0.277 4.617 4.340 -0.000 0.000 0.284 25 R C 1.179 177.497 176.300 0.031 0.000 1.032 25 R CA 1.597 57.718 56.100 0.035 0.000 1.049 25 R CB 0.342 30.668 30.300 0.045 0.000 0.956 25 R HN 0.582 nan 8.270 nan 0.000 0.422 26 G N 3.798 112.617 108.800 0.031 0.000 4.890 26 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.221 26 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.221 26 G C -0.543 174.370 174.900 0.023 0.000 1.472 26 G CA -0.035 45.081 45.100 0.027 0.000 0.962 26 G HN 0.568 nan 8.290 nan 0.000 0.671 27 K N 2.800 123.213 120.400 0.021 0.000 2.548 27 K HA 0.019 4.339 4.320 -0.000 0.000 0.277 27 K C 1.629 178.241 176.600 0.020 0.000 1.001 27 K CA 0.909 57.207 56.287 0.019 0.000 1.102 27 K CB 0.375 32.887 32.500 0.020 0.000 0.848 27 K HN 0.736 nan 8.250 nan 0.000 0.487 28 K N 0.761 121.172 120.400 0.018 0.000 2.596 28 K HA -0.241 4.079 4.320 -0.000 0.000 0.221 28 K C 1.337 177.948 176.600 0.018 0.000 0.670 28 K CA 1.777 58.075 56.287 0.017 0.000 0.849 28 K CB -0.241 32.268 32.500 0.016 0.000 0.271 28 K HN 0.400 nan 8.250 nan 0.000 1.056 29 V N -1.638 118.286 119.914 0.018 0.000 3.289 29 V HA -0.041 4.079 4.120 -0.000 0.000 0.262 29 V C 1.384 177.489 176.094 0.019 0.000 1.707 29 V CA 0.433 62.743 62.300 0.017 0.000 1.024 29 V CB 1.064 32.896 31.823 0.015 0.000 0.871 29 V HN 0.445 nan 8.190 nan 0.000 0.397 30 S N 0.008 115.719 115.700 0.020 0.000 2.414 30 S HA -0.082 4.388 4.470 -0.000 0.000 0.227 30 S C 1.750 176.367 174.600 0.028 0.000 1.022 30 S CA 1.015 59.229 58.200 0.022 0.000 0.958 30 S CB 0.018 63.229 63.200 0.020 0.000 0.797 30 S HN 0.456 nan 8.310 nan 0.000 0.493 31 Q N 1.006 120.822 119.800 0.027 0.000 2.178 31 Q HA 0.272 4.612 4.340 -0.000 0.000 0.195 31 Q C 1.062 177.082 176.000 0.034 0.000 0.960 31 Q CA 0.436 56.258 55.803 0.032 0.000 0.843 31 Q CB -0.376 28.377 28.738 0.025 0.000 0.927 31 Q HN 0.463 nan 8.270 nan 0.000 0.487 32 A N 1.408 124.244 122.820 0.027 0.000 2.898 32 A HA 0.233 4.553 4.320 -0.000 0.000 0.288 32 A C 0.525 178.122 177.584 0.022 0.000 1.771 32 A CA 0.520 52.572 52.037 0.024 0.000 1.383 32 A CB -0.680 18.332 19.000 0.020 0.000 1.028 32 A HN 0.406 nan 8.150 nan 0.000 0.595 33 L N 0.206 121.445 121.223 0.027 0.000 1.246 33 L HA -0.062 4.278 4.340 -0.000 0.000 0.049 33 L C 0.938 177.828 176.870 0.034 0.000 1.542 33 L CA 1.013 55.865 54.840 0.020 0.000 1.111 33 L CB -0.584 41.486 42.059 0.018 0.000 2.220 33 L HN 0.395 nan 8.230 nan 0.000 0.434 34 D N 1.035 121.471 120.400 0.060 0.000 2.309 34 D HA 0.071 4.711 4.640 -0.000 0.000 0.212 34 D C 1.794 178.192 176.300 0.164 0.000 0.968 34 D CA 1.743 55.815 54.000 0.120 0.000 0.882 34 D CB -0.014 40.855 40.800 0.114 0.000 0.918 34 D HN 0.672 nan 8.370 nan 0.000 0.503 35 I N -2.886 117.744 120.570 0.099 0.000 3.684 35 I HA 0.005 4.175 4.170 -0.000 0.000 0.304 35 I C 1.077 177.242 176.117 0.080 0.000 1.278 35 I CA 0.098 61.456 61.300 0.096 0.000 1.272 35 I CB 0.148 38.182 38.000 0.057 0.000 1.029 35 I HN -0.147 nan 8.210 nan 0.000 0.458 36 L N 0.466 121.720 121.223 0.052 0.000 2.433 36 L HA 0.120 4.460 4.340 -0.000 0.000 0.200 36 L C 2.364 179.198 176.870 -0.059 0.000 1.059 36 L CA 1.093 55.935 54.840 0.004 0.000 0.835 36 L CB -1.550 40.501 42.059 -0.013 0.000 1.076 36 L HN 0.157 nan 8.230 nan 0.000 0.481 37 T N 0.214 114.688 114.554 -0.134 0.000 2.946 37 T HA -0.202 4.148 4.350 -0.000 0.000 0.270 37 T C -0.011 174.234 174.700 -0.758 0.000 1.129 37 T CA 1.393 63.229 62.100 -0.439 0.000 1.103 37 T CB -0.458 68.074 68.868 -0.560 0.000 0.839 37 T HN 0.180 nan 8.240 nan 0.000 0.544 38 Y N 0.199 120.498 120.300 -0.001 0.000 2.592 38 Y HA 0.403 4.953 4.550 -0.000 0.000 0.354 38 Y C 0.715 176.614 175.900 -0.002 0.000 1.063 38 Y CA -0.897 57.202 58.100 -0.001 0.000 1.205 38 Y CB 0.861 39.321 38.460 -0.000 0.000 1.106 38 Y HN -0.047 nan 8.280 nan 0.000 0.649 39 T N -0.230 114.365 114.554 0.069 0.000 2.977 39 T HA 0.194 4.544 4.350 -0.000 0.000 0.152 39 T C 0.530 175.247 174.700 0.029 0.000 0.867 39 T CA 0.633 62.760 62.100 0.045 0.000 0.917 39 T CB 0.454 69.332 68.868 0.017 0.000 2.051 39 T HN 0.545 nan 8.240 nan 0.000 0.350 40 N N -1.558 117.147 118.700 0.007 0.000 2.467 40 N HA -0.059 4.681 4.740 -0.000 0.000 0.287 40 N C -0.520 174.985 175.510 -0.007 0.000 1.498 40 N CA -0.191 52.861 53.050 0.003 0.000 2.918 40 N CB -0.298 38.195 38.487 0.010 0.000 1.743 40 N HN 0.018 nan 8.380 nan 0.000 1.150 41 K N 1.743 122.138 120.400 -0.008 0.000 2.469 41 K HA 0.005 4.325 4.320 -0.000 0.000 0.274 41 K C 0.809 177.396 176.600 -0.023 0.000 0.983 41 K CA 0.132 56.410 56.287 -0.015 0.000 0.974 41 K CB 0.668 33.159 32.500 -0.015 0.000 0.913 41 K HN 0.367 nan 8.250 nan 0.000 0.493 42 K N 1.982 122.366 120.400 -0.027 0.000 2.293 42 K HA -0.239 4.081 4.320 -0.000 0.000 0.204 42 K C 1.658 178.231 176.600 -0.045 0.000 1.045 42 K CA 1.577 57.843 56.287 -0.035 0.000 0.933 42 K CB 0.033 32.511 32.500 -0.037 0.000 0.736 42 K HN 0.633 nan 8.250 nan 0.000 0.463 43 A N 1.006 123.800 122.820 -0.044 0.000 1.902 43 A HA -0.144 4.176 4.320 -0.000 0.000 0.217 43 A C 2.316 179.875 177.584 -0.042 0.000 1.181 43 A CA 1.817 53.824 52.037 -0.049 0.000 0.623 43 A CB -0.894 18.083 19.000 -0.038 0.000 0.818 43 A HN 0.458 nan 8.150 nan 0.000 0.443 44 A N -0.378 122.422 122.820 -0.032 0.000 1.929 44 A HA -0.179 4.141 4.320 -0.000 0.000 0.221 44 A C 1.752 179.314 177.584 -0.037 0.000 1.211 44 A CA 2.718 54.736 52.037 -0.031 0.000 0.657 44 A CB -1.202 17.778 19.000 -0.033 0.000 0.827 44 A HN 1.262 nan 8.150 nan 0.000 0.462 45 V N -3.823 116.068 119.914 -0.038 0.000 3.006 45 V HA 0.386 4.506 4.120 -0.000 0.000 0.357 45 V C 1.131 177.206 176.094 -0.031 0.000 1.377 45 V CA -0.098 62.182 62.300 -0.033 0.000 1.198 45 V CB 0.213 32.016 31.823 -0.033 0.000 1.216 45 V HN 0.376 nan 8.190 nan 0.000 0.520 46 L N 1.480 122.673 121.223 -0.050 0.000 2.356 46 L HA 0.252 4.592 4.340 -0.000 0.000 0.193 46 L C 2.387 179.217 176.870 -0.067 0.000 1.087 46 L CA 2.556 57.345 54.840 -0.085 0.000 0.817 46 L CB 0.592 42.561 42.059 -0.149 0.000 1.035 46 L HN 0.376 nan 8.230 nan 0.000 0.482 47 V N -2.365 117.511 119.914 -0.062 0.000 3.052 47 V HA -0.034 4.086 4.120 -0.000 0.000 0.254 47 V C 2.382 178.470 176.094 -0.012 0.000 1.100 47 V CA 1.314 63.593 62.300 -0.035 0.000 1.112 47 V CB -0.650 31.148 31.823 -0.042 0.000 0.738 47 V HN 0.415 nan 8.190 nan 0.000 0.469 48 K N 1.222 121.613 120.400 -0.015 0.000 2.062 48 K HA -0.165 4.155 4.320 -0.000 0.000 0.205 48 K C 2.325 178.924 176.600 -0.002 0.000 1.051 48 K CA 1.649 57.929 56.287 -0.011 0.000 0.941 48 K CB -0.229 32.259 32.500 -0.020 0.000 0.719 48 K HN 0.545 nan 8.250 nan 0.000 0.440 49 K N 0.636 121.039 120.400 0.005 0.000 2.211 49 K HA -0.121 4.199 4.320 -0.000 0.000 0.204 49 K C 1.650 178.264 176.600 0.023 0.000 1.047 49 K CA 1.180 57.476 56.287 0.015 0.000 0.935 49 K CB 0.104 32.623 32.500 0.032 0.000 0.728 49 K HN 0.009 nan 8.250 nan 0.000 0.452 50 V N 1.441 121.375 119.914 0.032 0.000 2.232 50 V HA -0.251 3.869 4.120 -0.000 0.000 0.239 50 V C 2.260 178.358 176.094 0.006 0.000 1.040 50 V CA 1.623 63.939 62.300 0.027 0.000 0.996 50 V CB -0.652 31.193 31.823 0.036 0.000 0.638 50 V HN 0.353 nan 8.190 nan 0.000 0.453 51 L N 0.307 121.531 121.223 0.001 0.000 2.051 51 L HA -0.264 4.076 4.340 -0.000 0.000 0.214 51 L C 2.431 179.301 176.870 0.000 0.000 1.076 51 L CA 2.141 56.980 54.840 -0.002 0.000 0.758 51 L CB -0.767 41.291 42.059 -0.002 0.000 0.890 51 L HN 0.415 nan 8.230 nan 0.000 0.433 52 E N -1.292 118.908 120.200 -0.000 0.000 2.110 52 E HA -0.238 4.112 4.350 -0.000 0.000 0.193 52 E C 2.266 178.865 176.600 -0.001 0.000 0.988 52 E CA 1.301 57.701 56.400 -0.001 0.000 0.804 52 E CB -0.178 29.520 29.700 -0.004 0.000 0.745 52 E HN 0.637 nan 8.360 nan 0.000 0.458 53 S N 0.437 116.135 115.700 -0.004 0.000 2.368 53 S HA -0.147 4.323 4.470 -0.000 0.000 0.224 53 S C 2.095 176.691 174.600 -0.007 0.000 1.029 53 S CA 1.138 59.332 58.200 -0.009 0.000 0.988 53 S CB -0.091 63.101 63.200 -0.013 0.000 0.838 53 S HN 0.310 nan 8.310 nan 0.000 0.462 54 A N 1.670 124.488 122.820 -0.004 0.000 1.851 54 A HA -0.060 4.260 4.320 -0.000 0.000 0.216 54 A C 2.050 179.638 177.584 0.007 0.000 1.195 54 A CA 1.857 53.893 52.037 -0.001 0.000 0.622 54 A CB -1.207 17.791 19.000 -0.003 0.000 0.831 54 A HN 0.538 nan 8.150 nan 0.000 0.444 55 I N 0.216 120.791 120.570 0.008 0.000 2.182 55 I HA -0.391 3.779 4.170 -0.000 0.000 0.248 55 I C 2.846 178.975 176.117 0.019 0.000 1.073 55 I CA 1.790 63.098 61.300 0.013 0.000 1.335 55 I CB -0.548 37.458 38.000 0.011 0.000 1.031 55 I HN 0.378 nan 8.210 nan 0.000 0.420 56 A N -0.164 122.665 122.820 0.015 0.000 1.873 56 A HA -0.226 4.094 4.320 -0.000 0.000 0.215 56 A C 2.070 179.679 177.584 0.041 0.000 1.186 56 A CA 2.114 54.164 52.037 0.022 0.000 0.616 56 A CB -1.108 17.892 19.000 0.000 0.000 0.823 56 A HN 0.599 nan 8.150 nan 0.000 0.442 57 N N -0.137 118.578 118.700 0.025 0.000 2.585 57 N HA 0.048 4.788 4.740 -0.000 0.000 0.188 57 N C 1.440 176.982 175.510 0.053 0.000 1.102 57 N CA 0.639 53.711 53.050 0.038 0.000 0.920 57 N CB -0.080 38.416 38.487 0.015 0.000 0.963 57 N HN 0.549 nan 8.380 nan 0.000 0.447 58 A N 0.596 123.442 122.820 0.043 0.000 2.014 58 A HA 0.054 4.374 4.320 -0.000 0.000 0.210 58 A C 1.958 179.565 177.584 0.039 0.000 1.188 58 A CA 0.318 52.376 52.037 0.035 0.000 0.731 58 A CB 0.206 19.221 19.000 0.024 0.000 0.858 58 A HN 0.058 nan 8.150 nan 0.000 0.464 59 E N -0.203 120.027 120.200 0.050 0.000 2.028 59 E HA -0.172 4.178 4.350 -0.000 0.000 0.190 59 E C 1.890 178.527 176.600 0.061 0.000 0.984 59 E CA 1.279 57.707 56.400 0.048 0.000 0.800 59 E CB -0.649 29.082 29.700 0.051 0.000 0.758 59 E HN 0.780 nan 8.360 nan 0.000 0.448 60 H N 1.202 120.271 119.070 -0.002 0.000 2.299 60 H HA -0.033 4.523 4.556 -0.000 0.000 0.302 60 H C 0.847 176.173 175.328 -0.003 0.000 1.078 60 H CA 1.140 57.187 56.048 -0.003 0.000 1.323 60 H CB 0.348 30.107 29.762 -0.005 0.000 1.381 60 H HN 0.006 nan 8.280 nan 0.000 0.498 61 N N 1.445 120.219 118.700 0.123 0.000 2.307 61 N HA -0.052 4.688 4.740 -0.000 0.000 0.278 61 N C -0.187 175.323 175.510 -0.001 0.000 1.313 61 N CA 0.173 53.254 53.050 0.051 0.000 0.938 61 N CB -0.370 38.174 38.487 0.095 0.000 1.057 61 N HN 0.364 nan 8.380 nan 0.000 0.479 62 D N -0.336 120.068 120.400 0.008 0.000 2.450 62 D HA 0.370 5.010 4.640 -0.000 0.000 0.247 62 D C 0.316 176.620 176.300 0.007 0.000 1.162 62 D CA 0.018 54.019 54.000 0.001 0.000 0.879 62 D CB 0.015 40.818 40.800 0.005 0.000 1.163 62 D HN 0.622 nan 8.370 nan 0.000 0.472 63 G N 0.225 109.025 108.800 0.001 0.000 3.162 63 G HA2 0.472 4.432 3.960 -0.000 0.000 0.599 63 G HA3 0.472 4.432 3.960 -0.000 0.000 0.599 63 G C -0.534 174.368 174.900 0.003 0.000 1.335 63 G CA -0.274 44.829 45.100 0.006 0.000 1.091 63 G HN 0.760 nan 8.290 nan 0.000 0.570 64 A N 2.019 124.840 122.820 0.002 0.000 3.337 64 A HA 0.803 5.123 4.320 -0.000 0.000 0.173 64 A C 0.699 178.287 177.584 0.006 0.000 1.986 64 A CA 0.082 52.120 52.037 0.001 0.000 0.954 64 A CB -0.022 18.978 19.000 -0.001 0.000 1.899 64 A HN 0.858 nan 8.150 nan 0.000 0.732 65 D N 1.376 121.779 120.400 0.005 0.000 3.988 65 D HA -0.109 4.531 4.640 -0.000 0.000 0.201 65 D C 1.396 177.701 176.300 0.009 0.000 1.147 65 D CA 0.565 54.569 54.000 0.007 0.000 0.749 65 D CB 0.183 40.987 40.800 0.006 0.000 1.190 65 D HN 0.452 nan 8.370 nan 0.000 0.621 66 I N 0.301 120.877 120.570 0.011 0.000 2.916 66 I HA -0.163 4.007 4.170 -0.000 0.000 0.267 66 I C 1.029 177.154 176.117 0.012 0.000 1.263 66 I CA 0.751 62.058 61.300 0.013 0.000 1.471 66 I CB -0.599 37.409 38.000 0.014 0.000 1.089 66 I HN -0.011 nan 8.210 nan 0.000 0.468 67 D N 2.561 122.968 120.400 0.011 0.000 2.280 67 D HA -0.173 4.467 4.640 -0.000 0.000 0.206 67 D C 0.441 176.748 176.300 0.011 0.000 0.988 67 D CA 1.698 55.704 54.000 0.011 0.000 0.886 67 D CB -0.247 40.559 40.800 0.009 0.000 0.914 67 D HN 0.685 nan 8.370 nan 0.000 0.473 68 D N -0.171 120.235 120.400 0.011 0.000 2.739 68 D HA 0.161 4.801 4.640 -0.000 0.000 0.335 68 D C -0.411 175.897 176.300 0.012 0.000 1.216 68 D CA -0.443 53.563 54.000 0.011 0.000 0.808 68 D CB -0.108 40.697 40.800 0.009 0.000 1.121 68 D HN -0.071 nan 8.370 nan 0.000 0.499 69 L N 0.998 122.229 121.223 0.013 0.000 2.679 69 L HA 0.260 4.599 4.340 -0.000 0.000 0.238 69 L C -0.111 176.769 176.870 0.016 0.000 1.330 69 L CA -0.715 54.133 54.840 0.015 0.000 0.935 69 L CB 0.811 42.879 42.059 0.015 0.000 1.243 69 L HN -0.114 nan 8.230 nan 0.000 0.484 70 K N 0.373 120.783 120.400 0.017 0.000 2.437 70 K HA -0.001 4.319 4.320 -0.000 0.000 0.277 70 K C 0.388 177.001 176.600 0.021 0.000 1.073 70 K CA 0.202 56.500 56.287 0.018 0.000 1.105 70 K CB 0.470 32.981 32.500 0.018 0.000 0.881 70 K HN 0.135 nan 8.250 nan 0.000 0.475 71 V N 6.072 125.999 119.914 0.022 0.000 2.356 71 V HA -0.090 4.030 4.120 -0.000 0.000 0.244 71 V C 1.052 177.165 176.094 0.032 0.000 1.120 71 V CA 0.521 62.835 62.300 0.024 0.000 1.181 71 V CB -1.238 30.598 31.823 0.021 0.000 1.244 71 V HN 1.016 nan 8.190 nan 0.000 0.487 72 T N 4.451 119.027 114.554 0.037 0.000 2.536 72 T HA -0.041 4.309 4.350 -0.000 0.000 0.236 72 T C 0.801 175.542 174.700 0.069 0.000 1.227 72 T CA 0.481 62.609 62.100 0.047 0.000 1.505 72 T CB -0.189 68.707 68.868 0.046 0.000 0.969 72 T HN 0.537 nan 8.240 nan 0.000 0.390 73 K N 2.246 122.703 120.400 0.095 0.000 2.379 73 K HA 0.412 4.732 4.320 -0.000 0.000 0.284 73 K C -0.515 176.178 176.600 0.155 0.000 1.044 73 K CA -0.013 56.376 56.287 0.170 0.000 0.974 73 K CB 0.628 33.275 32.500 0.244 0.000 0.962 73 K HN 0.556 nan 8.250 nan 0.000 0.474 74 I N 5.127 125.816 120.570 0.197 0.000 2.563 74 I HA 0.272 4.442 4.170 -0.000 0.000 0.281 74 I C -1.809 174.416 176.117 0.180 0.000 1.110 74 I CA -0.876 60.479 61.300 0.090 0.000 1.073 74 I CB 0.437 38.465 38.000 0.046 0.000 1.215 74 I HN 0.488 nan 8.210 nan 0.000 0.460 75 F N 6.738 126.703 119.950 0.024 0.000 2.569 75 F HA 0.737 5.264 4.527 -0.000 0.000 0.312 75 F C -1.131 174.691 175.800 0.037 0.000 1.109 75 F CA -1.213 56.802 58.000 0.026 0.000 0.919 75 F CB 0.991 40.005 39.000 0.024 0.000 1.211 75 F HN 0.089 nan 8.300 nan 0.000 0.446 76 V N 1.746 121.740 119.914 0.133 0.000 2.713 76 V HA 0.768 4.888 4.120 -0.000 0.000 0.307 76 V C -1.296 174.891 176.094 0.155 0.000 1.052 76 V CA 0.001 62.346 62.300 0.076 0.000 0.967 76 V CB 1.801 33.647 31.823 0.038 0.000 1.019 76 V HN 0.945 nan 8.190 nan 0.000 0.459 77 D N 2.275 122.766 120.400 0.151 0.000 2.547 77 D HA 0.421 5.061 4.640 -0.000 0.000 0.231 77 D C -1.180 175.200 176.300 0.134 0.000 1.099 77 D CA -0.562 53.542 54.000 0.173 0.000 0.901 77 D CB 1.507 42.445 40.800 0.230 0.000 1.478 77 D HN 0.717 nan 8.370 nan 0.000 0.471 78 E N 0.499 120.766 120.200 0.112 0.000 2.257 78 E HA 0.443 4.793 4.350 -0.000 0.000 0.278 78 E C 0.173 176.827 176.600 0.091 0.000 1.049 78 E CA -0.307 56.129 56.400 0.060 0.000 0.876 78 E CB 1.045 30.773 29.700 0.046 0.000 1.035 78 E HN 0.468 nan 8.360 nan 0.000 0.419 79 G N 3.750 112.518 108.800 -0.055 0.000 2.606 79 G HA2 0.314 4.274 3.960 -0.000 0.000 0.262 79 G HA3 0.314 4.274 3.960 -0.000 0.000 0.262 79 G C -2.287 172.591 174.900 -0.035 0.000 1.394 79 G CA -0.974 44.069 45.100 -0.095 0.000 1.044 79 G HN 0.377 nan 8.290 nan 0.000 0.553 80 P HA 0.186 nan 4.420 nan 0.000 0.273 80 P C -0.217 177.046 177.300 -0.061 0.000 1.319 80 P CA -0.053 63.021 63.100 -0.043 0.000 0.885 80 P CB 0.739 32.390 31.700 -0.082 0.000 1.015 81 S N 4.641 120.319 115.700 -0.037 0.000 2.555 81 S HA 0.089 4.559 4.470 -0.000 0.000 0.293 81 S C 0.779 175.358 174.600 -0.035 0.000 1.248 81 S CA 0.041 58.220 58.200 -0.035 0.000 1.096 81 S CB -0.301 62.887 63.200 -0.020 0.000 0.881 81 S HN 0.395 nan 8.310 nan 0.000 0.498 82 M N 4.893 124.470 119.600 -0.039 0.000 2.120 82 M HA 0.176 4.656 4.480 -0.000 0.000 0.354 82 M C 0.091 176.377 176.300 -0.023 0.000 1.287 82 M CA -0.434 54.846 55.300 -0.034 0.000 1.103 82 M CB 0.559 33.136 32.600 -0.038 0.000 1.623 82 M HN 0.321 nan 8.290 nan 0.000 0.471 83 K N 3.884 124.273 120.400 -0.018 0.000 2.297 83 K HA 0.502 4.822 4.320 -0.000 0.000 0.286 83 K C -0.456 176.137 176.600 -0.011 0.000 1.053 83 K CA -0.252 56.027 56.287 -0.013 0.000 0.940 83 K CB 1.232 33.726 32.500 -0.010 0.000 1.019 83 K HN 0.582 nan 8.250 nan 0.000 0.475 84 R N 1.227 121.721 120.500 -0.010 0.000 2.817 84 R HA 0.528 4.868 4.340 -0.000 0.000 0.268 84 R C -1.108 175.188 176.300 -0.007 0.000 1.027 84 R CA -0.734 55.361 56.100 -0.008 0.000 0.928 84 R CB 0.984 31.279 30.300 -0.009 0.000 1.228 84 R HN 0.608 nan 8.270 nan 0.000 0.469 85 I N -0.974 119.593 120.570 -0.006 0.000 2.740 85 I HA 0.610 4.780 4.170 -0.000 0.000 0.303 85 I C -0.844 175.271 176.117 -0.005 0.000 1.044 85 I CA -0.796 60.501 61.300 -0.005 0.000 1.064 85 I CB 1.914 39.912 38.000 -0.004 0.000 1.249 85 I HN 0.277 nan 8.210 nan 0.000 0.433 86 M N 5.741 125.338 119.600 -0.004 0.000 2.090 86 M HA 0.448 4.928 4.480 -0.000 0.000 0.277 86 M C -2.888 173.410 176.300 -0.003 0.000 0.935 86 M CA -2.310 52.987 55.300 -0.004 0.000 0.966 86 M CB 2.216 34.813 32.600 -0.004 0.000 1.635 86 M HN 0.470 nan 8.290 nan 0.000 0.446 87 P HA 0.290 nan 4.420 nan 0.000 0.271 87 P C -0.802 176.497 177.300 -0.002 0.000 1.233 87 P CA 0.004 63.103 63.100 -0.002 0.000 0.764 87 P CB 1.136 32.835 31.700 -0.002 0.000 0.825 88 R N 2.474 122.973 120.500 -0.002 0.000 2.943 88 R HA 0.691 5.031 4.340 -0.000 0.000 0.246 88 R C -0.118 176.181 176.300 -0.002 0.000 1.201 88 R CA -0.883 55.216 56.100 -0.002 0.000 1.056 88 R CB 1.207 31.505 30.300 -0.002 0.000 1.243 88 R HN 0.492 nan 8.270 nan 0.000 0.498 89 A N 1.356 124.175 122.820 -0.002 0.000 2.565 89 A HA 0.080 4.400 4.320 -0.000 0.000 0.237 89 A C -0.269 177.314 177.584 -0.001 0.000 1.053 89 A CA 0.808 52.844 52.037 -0.001 0.000 0.755 89 A CB -0.178 18.821 19.000 -0.001 0.000 0.980 89 A HN 0.844 nan 8.150 nan 0.000 0.506 90 K N 0.452 120.852 120.400 -0.001 0.000 3.391 90 K HA -0.189 4.131 4.320 -0.000 0.000 0.307 90 K C 0.783 177.383 176.600 -0.001 0.000 1.304 90 K CA 0.971 57.258 56.287 -0.001 0.000 0.904 90 K CB -2.133 30.367 32.500 -0.001 0.000 1.293 90 K HN 2.518 nan 8.250 nan 0.000 0.470 91 G N 0.722 109.522 108.800 -0.001 0.000 2.212 91 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.255 91 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.255 91 G C -0.295 174.604 174.900 -0.001 0.000 1.062 91 G CA 0.552 45.651 45.100 -0.001 0.000 0.815 91 G HN 0.316 nan 8.290 nan 0.000 0.497 92 R N -0.128 120.371 120.500 -0.001 0.000 2.393 92 R HA 0.701 5.041 4.340 -0.000 0.000 0.310 92 R C 0.334 176.633 176.300 -0.002 0.000 0.968 92 R CA 0.128 56.227 56.100 -0.002 0.000 0.867 92 R CB 1.672 31.971 30.300 -0.001 0.000 1.124 92 R HN 0.526 nan 8.270 nan 0.000 0.450 93 A N 2.883 125.702 122.820 -0.002 0.000 2.292 93 A HA 0.394 4.715 4.320 -0.000 0.000 0.319 93 A C -0.800 176.783 177.584 -0.003 0.000 1.206 93 A CA -0.692 51.343 52.037 -0.002 0.000 0.835 93 A CB 0.760 19.759 19.000 -0.002 0.000 1.164 93 A HN 0.642 nan 8.150 nan 0.000 0.505 94 D N -0.189 120.209 120.400 -0.003 0.000 2.529 94 D HA 0.525 5.165 4.640 -0.000 0.000 0.273 94 D C 1.192 177.490 176.300 -0.004 0.000 1.197 94 D CA -0.404 53.594 54.000 -0.003 0.000 1.070 94 D CB 0.699 41.497 40.800 -0.004 0.000 1.134 94 D HN 0.468 nan 8.370 nan 0.000 0.590 95 R N 0.120 120.617 120.500 -0.005 0.000 2.123 95 R HA 0.302 4.642 4.340 -0.000 0.000 0.209 95 R C 0.392 176.688 176.300 -0.007 0.000 1.078 95 R CA 0.104 56.201 56.100 -0.005 0.000 1.028 95 R CB -0.329 29.968 30.300 -0.005 0.000 0.939 95 R HN 0.580 nan 8.270 nan 0.000 0.463 96 I N 2.278 122.843 120.570 -0.007 0.000 7.277 96 I HA -0.218 3.952 4.170 -0.000 0.000 0.126 96 I C -1.335 174.775 176.117 -0.011 0.000 1.720 96 I CA -0.220 61.075 61.300 -0.009 0.000 2.268 96 I CB -0.025 37.970 38.000 -0.008 0.000 3.404 96 I HN 0.051 nan 8.210 nan 0.000 0.234 97 L N 6.970 128.186 121.223 -0.012 0.000 2.477 97 L HA 0.097 4.437 4.340 -0.000 0.000 0.272 97 L C 0.986 177.845 176.870 -0.019 0.000 1.157 97 L CA 0.748 55.579 54.840 -0.015 0.000 0.889 97 L CB 0.613 42.664 42.059 -0.014 0.000 1.158 97 L HN 0.456 nan 8.230 nan 0.000 0.473 98 K N 5.408 125.794 120.400 -0.022 0.000 2.265 98 K HA 0.256 4.576 4.320 -0.000 0.000 0.242 98 K C 0.197 176.775 176.600 -0.037 0.000 1.137 98 K CA -0.412 55.859 56.287 -0.027 0.000 1.082 98 K CB 0.549 33.033 32.500 -0.026 0.000 1.731 98 K HN 0.471 nan 8.250 nan 0.000 0.392 99 R N 0.435 120.913 120.500 -0.037 0.000 2.827 99 R HA 0.054 4.394 4.340 -0.000 0.000 0.269 99 R C 1.145 177.406 176.300 -0.066 0.000 1.048 99 R CA 0.419 56.491 56.100 -0.047 0.000 1.173 99 R CB 0.356 30.633 30.300 -0.037 0.000 1.070 99 R HN 0.523 nan 8.270 nan 0.000 0.498 100 T N -2.616 111.882 114.554 -0.093 0.000 2.619 100 T HA 0.677 5.027 4.350 -0.000 0.000 0.244 100 T C -0.514 174.093 174.700 -0.155 0.000 0.893 100 T CA -0.513 61.507 62.100 -0.133 0.000 1.093 100 T CB 1.382 70.136 68.868 -0.190 0.000 1.567 100 T HN 0.667 nan 8.240 nan 0.000 0.549 101 S N -0.499 115.053 115.700 -0.246 0.000 2.608 101 S HA 0.364 4.834 4.470 -0.000 0.000 0.285 101 S C -1.918 172.519 174.600 -0.272 0.000 1.108 101 S CA -1.028 57.044 58.200 -0.212 0.000 0.858 101 S CB 0.634 63.771 63.200 -0.105 0.000 1.077 101 S HN 0.898 nan 8.310 nan 0.000 0.450 102 H N 1.646 120.744 119.070 0.047 0.000 2.632 102 H HA 0.381 4.937 4.556 0.000 0.000 0.258 102 H C -0.607 174.725 175.328 0.007 0.000 1.278 102 H CA -0.685 55.400 56.048 0.061 0.000 1.352 102 H CB 0.290 30.090 29.762 0.064 0.000 1.418 102 H HN 0.495 nan 8.280 nan 0.000 0.513 103 I N 3.098 123.727 120.570 0.098 0.000 2.849 103 I HA -0.104 4.066 4.170 -0.000 0.000 0.288 103 I C 0.817 176.901 176.117 -0.056 0.000 1.156 103 I CA 0.671 61.973 61.300 0.004 0.000 1.394 103 I CB -0.466 37.532 38.000 -0.003 0.000 1.462 103 I HN 0.255 nan 8.210 nan 0.000 0.587 104 T N 5.616 120.038 114.554 -0.221 0.000 2.845 104 T HA 0.699 5.049 4.350 -0.000 0.000 0.288 104 T C 0.060 174.490 174.700 -0.450 0.000 0.980 104 T CA -0.529 61.316 62.100 -0.425 0.000 1.071 104 T CB 1.428 69.790 68.868 -0.844 0.000 0.941 104 T HN 0.204 nan 8.240 nan 0.000 0.487 105 V N 2.582 122.325 119.914 -0.285 0.000 3.114 105 V HA 0.741 4.861 4.120 -0.000 0.000 0.308 105 V C -0.884 175.152 176.094 -0.097 0.000 1.168 105 V CA -0.796 61.405 62.300 -0.164 0.000 1.015 105 V CB 2.549 34.323 31.823 -0.082 0.000 1.050 105 V HN 0.717 nan 8.190 nan 0.000 0.433 106 V N 2.267 122.163 119.914 -0.031 0.000 2.851 106 V HA 0.603 4.723 4.120 -0.000 0.000 0.307 106 V C -1.125 174.981 176.094 0.021 0.000 1.129 106 V CA -0.623 61.683 62.300 0.010 0.000 0.932 106 V CB 2.162 34.018 31.823 0.055 0.000 1.024 106 V HN 0.725 nan 8.190 nan 0.000 0.426 107 V N 3.750 123.676 119.914 0.019 0.000 2.462 107 V HA 0.691 4.811 4.120 -0.000 0.000 0.288 107 V C -0.116 175.991 176.094 0.021 0.000 1.020 107 V CA 0.309 62.621 62.300 0.020 0.000 0.857 107 V CB 1.701 33.533 31.823 0.014 0.000 1.013 107 V HN 0.963 nan 8.190 nan 0.000 0.431 108 S N 3.165 118.879 115.700 0.024 0.000 2.666 108 S HA 0.376 4.846 4.470 -0.000 0.000 0.279 108 S C 0.962 175.573 174.600 0.018 0.000 1.149 108 S CA 0.378 58.592 58.200 0.022 0.000 1.020 108 S CB 1.523 64.738 63.200 0.025 0.000 1.127 108 S HN 1.056 nan 8.310 nan 0.000 0.537 109 D N -0.346 120.063 120.400 0.016 0.000 2.301 109 D HA 0.103 4.743 4.640 -0.000 0.000 0.206 109 D C 0.919 177.227 176.300 0.013 0.000 0.979 109 D CA 0.440 54.448 54.000 0.014 0.000 0.874 109 D CB 0.194 41.001 40.800 0.012 0.000 0.968 109 D HN 0.264 nan 8.370 nan 0.000 0.510 110 R N 0.000 120.508 120.500 0.014 0.000 2.786 110 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 110 R CA 0.000 56.108 56.100 0.013 0.000 0.921 110 R CB 0.000 30.307 30.300 0.012 0.000 0.687 110 R HN 0.000 nan 8.270 nan 0.000 0.535