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 3ikf_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDFRIGQGYD VHQLVPGRPL IIGGVTIPYE RGLLGHSDAD VLLHAITDAL DATA SEQUENCE FGAAALGDIG RHFSDTDPRF KGADSRALLR ECASRVAQAG FAIRNVDSTI DATA SEQUENCE IAQAPKLAPH IDAMRANIAA DLDLPLDRVN VKAKTNEKLG YLGRGEGIEA DATA SEQUENCE QAAALVVR 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 0.000 176.215 176.300 -0.142 0.000 1.140 1 M CA 0.000 55.214 55.300 -0.144 0.000 0.988 1 M CB 0.000 32.660 32.600 0.101 0.000 1.302 2 D N 1.610 121.874 120.400 -0.227 0.000 2.608 2 D HA 0.504 5.143 4.640 -0.000 0.000 0.224 2 D C -0.612 175.641 176.300 -0.077 0.000 1.123 2 D CA 0.006 53.954 54.000 -0.086 0.000 1.030 2 D CB -0.759 40.008 40.800 -0.055 0.000 1.093 2 D HN 0.496 nan 8.370 nan 0.000 0.497 3 F N 2.112 122.111 119.950 0.082 0.000 2.389 3 F HA 0.434 4.961 4.527 -0.001 0.000 0.337 3 F C 1.262 177.110 175.800 0.080 0.000 1.112 3 F CA -0.162 57.887 58.000 0.083 0.000 1.192 3 F CB 0.804 39.834 39.000 0.050 0.000 1.185 3 F HN -0.074 nan 8.300 nan 0.000 0.552 4 R N 3.182 123.840 120.500 0.263 0.000 2.698 4 R HA 0.577 4.917 4.340 -0.000 0.000 0.275 4 R C -0.953 175.392 176.300 0.076 0.000 1.001 4 R CA -0.841 55.330 56.100 0.119 0.000 0.896 4 R CB 2.193 32.495 30.300 0.004 0.000 1.218 4 R HN 0.798 nan 8.270 nan 0.000 0.462 5 I N -2.035 118.558 120.570 0.037 0.000 2.648 5 I HA 0.910 5.080 4.170 -0.000 0.000 0.304 5 I C -0.148 175.963 176.117 -0.009 0.000 1.009 5 I CA -0.786 60.523 61.300 0.015 0.000 1.114 5 I CB 2.513 40.523 38.000 0.016 0.000 1.293 5 I HN 0.554 nan 8.210 nan 0.000 0.449 6 G N 3.528 112.322 108.800 -0.010 0.000 2.642 6 G HA2 0.652 4.611 3.960 -0.000 0.000 0.293 6 G HA3 0.652 4.611 3.960 -0.000 0.000 0.293 6 G C -1.762 173.144 174.900 0.010 0.000 1.341 6 G CA -0.632 44.464 45.100 -0.007 0.000 0.916 6 G HN 0.875 nan 8.290 nan 0.000 0.474 7 Q N -0.949 118.866 119.800 0.025 0.000 2.416 7 Q HA 0.781 5.120 4.340 -0.000 0.000 0.281 7 Q C -0.520 175.520 176.000 0.066 0.000 1.067 7 Q CA -0.870 54.957 55.803 0.041 0.000 0.809 7 Q CB 1.936 30.698 28.738 0.039 0.000 1.418 7 Q HN 1.132 nan 8.270 nan 0.000 0.411 8 G N 0.306 109.158 108.800 0.087 0.000 2.659 8 G HA2 0.584 4.544 3.960 -0.000 0.000 0.296 8 G HA3 0.584 4.544 3.960 -0.000 0.000 0.296 8 G C -2.371 172.636 174.900 0.178 0.000 1.369 8 G CA -0.818 44.354 45.100 0.121 0.000 0.937 8 G HN 0.620 nan 8.290 nan 0.000 0.485 9 Y N 0.860 121.193 120.300 0.055 0.000 2.470 9 Y HA 0.660 5.210 4.550 -0.000 0.000 0.341 9 Y C -1.746 174.198 175.900 0.074 0.000 1.021 9 Y CA -0.889 57.244 58.100 0.056 0.000 1.025 9 Y CB 2.782 41.268 38.460 0.043 0.000 1.266 9 Y HN 0.630 nan 8.280 nan 0.000 0.448 10 D N 3.143 123.132 120.400 -0.685 0.000 2.655 10 D HA 0.570 5.210 4.640 -0.000 0.000 0.229 10 D C -2.024 173.870 176.300 -0.676 0.000 1.229 10 D CA -0.235 53.448 54.000 -0.527 0.000 0.807 10 D CB 2.681 43.444 40.800 -0.062 0.000 1.514 10 D HN 0.527 nan 8.370 nan 0.000 0.444 11 V N 3.270 122.933 119.914 -0.417 0.000 2.888 11 V HA 0.551 4.671 4.120 -0.000 0.000 0.309 11 V C -1.651 174.313 176.094 -0.217 0.000 1.114 11 V CA -0.315 61.865 62.300 -0.200 0.000 0.940 11 V CB 2.006 33.794 31.823 -0.059 0.000 1.021 11 V HN 0.696 nan 8.190 nan 0.000 0.426 12 H N 3.676 122.739 119.070 -0.012 0.000 2.821 12 H HA 0.461 5.016 4.556 -0.001 0.000 0.373 12 H C -0.915 174.427 175.328 0.023 0.000 1.165 12 H CA -0.669 55.386 56.048 0.012 0.000 1.154 12 H CB 2.339 32.107 29.762 0.010 0.000 1.765 12 H HN 0.666 nan 8.280 nan 0.000 0.549 13 Q N 1.261 121.142 119.800 0.135 0.000 2.352 13 Q HA 0.131 4.471 4.340 -0.000 0.000 0.260 13 Q C -0.481 175.586 176.000 0.111 0.000 0.976 13 Q CA -0.527 55.334 55.803 0.097 0.000 0.881 13 Q CB 1.282 30.058 28.738 0.063 0.000 1.235 13 Q HN 0.143 nan 8.270 nan 0.000 0.419 14 L N 3.997 125.281 121.223 0.101 0.000 2.255 14 L HA 0.334 4.674 4.340 -0.000 0.000 0.289 14 L C -0.809 176.115 176.870 0.091 0.000 1.046 14 L CA -0.267 54.636 54.840 0.105 0.000 0.816 14 L CB 0.957 43.091 42.059 0.124 0.000 1.197 14 L HN 0.467 nan 8.230 nan 0.000 0.427 15 V N 3.496 123.455 119.914 0.076 0.000 3.001 15 V HA 0.802 4.922 4.120 -0.000 0.000 0.314 15 V C -2.637 173.477 176.094 0.034 0.000 1.099 15 V CA -2.436 59.895 62.300 0.051 0.000 0.989 15 V CB 1.578 33.427 31.823 0.044 0.000 1.040 15 V HN 0.598 nan 8.190 nan 0.000 0.434 16 P HA 0.374 nan 4.420 nan 0.000 0.270 16 P C 0.917 178.215 177.300 -0.003 0.000 1.223 16 P CA 1.598 64.692 63.100 -0.010 0.000 0.785 16 P CB 0.816 32.507 31.700 -0.015 0.000 0.923 17 G N 0.040 108.833 108.800 -0.012 0.000 2.155 17 G HA2 -0.225 3.734 3.960 -0.000 0.000 0.257 17 G HA3 -0.225 3.734 3.960 -0.000 0.000 0.257 17 G C 0.146 175.046 174.900 -0.001 0.000 0.983 17 G CA -0.184 44.912 45.100 -0.007 0.000 0.676 17 G HN 0.527 nan 8.290 nan 0.000 0.528 18 R N -0.072 120.431 120.500 0.005 0.000 2.711 18 R HA 0.505 4.845 4.340 -0.000 0.000 0.284 18 R C -2.714 173.589 176.300 0.005 0.000 0.968 18 R CA -1.979 54.124 56.100 0.005 0.000 0.924 18 R CB 1.420 31.727 30.300 0.012 0.000 1.162 18 R HN 0.037 nan 8.270 nan 0.000 0.465 19 P HA 0.087 nan 4.420 nan 0.000 0.271 19 P C -0.612 176.680 177.300 -0.013 0.000 1.216 19 P CA -0.542 62.551 63.100 -0.010 0.000 0.776 19 P CB 0.499 32.184 31.700 -0.025 0.000 0.881 20 L N 5.080 126.301 121.223 -0.002 0.000 2.282 20 L HA 0.379 4.719 4.340 -0.000 0.000 0.287 20 L C -0.890 175.930 176.870 -0.083 0.000 1.075 20 L CA 0.172 54.996 54.840 -0.026 0.000 0.839 20 L CB -0.755 41.311 42.059 0.011 0.000 1.219 20 L HN 0.242 nan 8.230 nan 0.000 0.434 21 I N 6.728 127.235 120.570 -0.105 0.000 2.411 21 I HA 0.424 4.593 4.170 -0.000 0.000 0.284 21 I C -0.678 175.349 176.117 -0.150 0.000 1.012 21 I CA -0.301 60.925 61.300 -0.123 0.000 1.119 21 I CB 1.267 39.201 38.000 -0.110 0.000 1.261 21 I HN 0.437 nan 8.210 nan 0.000 0.448 22 I N 4.819 125.303 120.570 -0.142 0.000 2.499 22 I HA 0.427 4.597 4.170 -0.000 0.000 0.288 22 I C 0.900 176.953 176.117 -0.107 0.000 1.048 22 I CA -0.617 60.601 61.300 -0.136 0.000 1.062 22 I CB 2.022 39.946 38.000 -0.126 0.000 1.238 22 I HN 0.812 nan 8.210 nan 0.000 0.426 23 G N 3.973 112.714 108.800 -0.099 0.000 2.225 23 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.267 23 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.267 23 G C 1.031 175.894 174.900 -0.062 0.000 1.024 23 G CA 0.649 45.708 45.100 -0.068 0.000 0.784 23 G HN 1.655 nan 8.290 nan 0.000 0.507 24 G N -3.078 105.676 108.800 -0.077 0.000 2.184 24 G HA2 -0.083 3.877 3.960 -0.000 0.000 0.264 24 G HA3 -0.083 3.877 3.960 -0.000 0.000 0.264 24 G C 0.465 175.329 174.900 -0.059 0.000 0.975 24 G CA 0.628 45.690 45.100 -0.063 0.000 0.642 24 G HN 1.694 nan 8.290 nan 0.000 0.536 25 V N 2.067 121.941 119.914 -0.068 0.000 2.406 25 V HA 0.475 4.595 4.120 -0.000 0.000 0.272 25 V C 0.818 176.845 176.094 -0.111 0.000 1.043 25 V CA 0.134 62.391 62.300 -0.072 0.000 0.915 25 V CB 1.399 33.186 31.823 -0.060 0.000 0.988 25 V HN 0.266 nan 8.190 nan 0.000 0.466 26 T N 7.243 121.744 114.554 -0.089 0.000 2.738 26 T HA 0.451 4.801 4.350 -0.000 0.000 0.293 26 T C 0.005 174.624 174.700 -0.135 0.000 0.913 26 T CA 0.247 62.292 62.100 -0.092 0.000 1.103 26 T CB -0.166 68.670 68.868 -0.053 0.000 0.880 26 T HN 0.379 nan 8.240 nan 0.000 0.526 27 I N 6.290 126.747 120.570 -0.190 0.000 2.321 27 I HA 0.286 4.455 4.170 -0.000 0.000 0.291 27 I C -2.047 174.023 176.117 -0.078 0.000 0.998 27 I CA -2.783 58.343 61.300 -0.290 0.000 1.227 27 I CB 1.536 39.266 38.000 -0.450 0.000 1.368 27 I HN 0.313 nan 8.210 nan 0.000 0.466 28 P HA 0.066 nan 4.420 nan 0.000 0.261 28 P C -1.343 176.061 177.300 0.173 0.000 1.203 28 P CA 0.440 63.581 63.100 0.068 0.000 0.767 28 P CB 0.045 31.791 31.700 0.076 0.000 0.785 29 Y N 1.449 121.733 120.300 -0.027 0.000 2.573 29 Y HA 0.135 4.686 4.550 0.002 0.000 0.328 29 Y C 0.584 176.475 175.900 -0.015 0.000 1.170 29 Y CA -0.850 57.239 58.100 -0.019 0.000 1.078 29 Y CB 1.376 39.818 38.460 -0.030 0.000 1.341 29 Y HN 0.200 nan 8.280 nan 0.000 0.459 30 E N 2.052 121.907 120.200 -0.574 0.000 2.418 30 E HA 0.091 4.441 4.350 -0.000 0.000 0.197 30 E C -0.166 176.261 176.600 -0.289 0.000 1.026 30 E CA 0.830 57.003 56.400 -0.378 0.000 0.862 30 E CB 0.163 29.637 29.700 -0.376 0.000 0.799 30 E HN 0.373 nan 8.360 nan 0.000 0.518 31 R N -1.219 119.101 120.500 -0.301 0.000 2.912 31 R HA 0.756 5.095 4.340 -0.000 0.000 0.262 31 R C -0.061 176.353 176.300 0.190 0.000 1.057 31 R CA -0.606 55.495 56.100 0.002 0.000 0.981 31 R CB 2.099 32.436 30.300 0.061 0.000 1.201 31 R HN 0.092 nan 8.270 nan 0.000 0.484 32 G N 0.325 109.196 108.800 0.117 0.000 2.788 32 G HA2 0.526 4.485 3.960 -0.000 0.000 0.293 32 G HA3 0.526 4.485 3.960 -0.000 0.000 0.293 32 G C -1.451 173.479 174.900 0.051 0.000 1.392 32 G CA -0.844 44.304 45.100 0.080 0.000 0.810 32 G HN 0.247 nan 8.290 nan 0.000 0.508 33 L N 0.226 121.449 121.223 0.000 0.000 2.334 33 L HA 0.509 4.849 4.340 -0.000 0.000 0.277 33 L C -0.421 176.447 176.870 -0.002 0.000 1.075 33 L CA -0.778 54.058 54.840 -0.008 0.000 0.804 33 L CB 1.629 43.629 42.059 -0.099 0.000 1.174 33 L HN 0.376 nan 8.230 nan 0.000 0.438 34 L N 2.588 123.858 121.223 0.079 0.000 2.275 34 L HA 0.847 5.187 4.340 -0.000 0.000 0.288 34 L C 0.012 177.014 176.870 0.220 0.000 1.046 34 L CA 0.470 55.375 54.840 0.109 0.000 0.805 34 L CB 1.089 43.214 42.059 0.109 0.000 1.193 34 L HN 0.627 nan 8.230 nan 0.000 0.426 35 G N 2.170 111.068 108.800 0.164 0.000 2.550 35 G HA2 0.162 4.122 3.960 -0.000 0.000 0.293 35 G HA3 0.162 4.122 3.960 -0.000 0.000 0.293 35 G C -0.494 174.533 174.900 0.211 0.000 1.402 35 G CA -0.120 45.138 45.100 0.264 0.000 0.784 35 G HN 0.698 nan 8.290 nan 0.000 0.482 36 H N 0.131 119.291 119.070 0.150 0.000 2.321 36 H HA 0.053 4.608 4.556 -0.001 0.000 0.300 36 H C 2.216 177.615 175.328 0.120 0.000 1.087 36 H CA 2.597 58.719 56.048 0.124 0.000 1.319 36 H CB -0.024 29.820 29.762 0.136 0.000 1.379 36 H HN 0.579 nan 8.280 nan 0.000 0.501 37 S N -0.054 115.727 115.700 0.135 0.000 2.546 37 S HA -0.029 4.441 4.470 -0.000 0.000 0.265 37 S C 1.246 175.862 174.600 0.027 0.000 1.190 37 S CA -0.120 58.117 58.200 0.063 0.000 1.014 37 S CB 0.311 63.599 63.200 0.148 0.000 1.087 37 S HN 0.546 nan 8.310 nan 0.000 0.525 38 D N -0.488 119.916 120.400 0.006 0.000 2.392 38 D HA 0.125 4.765 4.640 -0.000 0.000 0.228 38 D C 1.091 177.310 176.300 -0.134 0.000 1.003 38 D CA 0.857 54.825 54.000 -0.053 0.000 0.917 38 D CB -0.903 39.861 40.800 -0.060 0.000 0.890 38 D HN 1.285 nan 8.370 nan 0.000 0.532 39 A N -0.091 122.635 122.820 -0.156 0.000 2.905 39 A HA -0.232 4.087 4.320 -0.000 0.000 0.260 39 A C 0.436 177.569 177.584 -0.752 0.000 1.398 39 A CA 0.676 52.396 52.037 -0.529 0.000 0.840 39 A CB -2.493 16.220 19.000 -0.479 0.000 1.059 39 A HN 0.415 nan 8.150 nan 0.000 0.647 40 D N 0.338 120.341 120.400 -0.662 0.000 2.398 40 D HA 0.252 4.892 4.640 -0.000 0.000 0.250 40 D C 1.276 177.147 176.300 -0.716 0.000 1.287 40 D CA 0.963 54.626 54.000 -0.562 0.000 0.992 40 D CB 0.793 41.372 40.800 -0.368 0.000 1.071 40 D HN 0.539 nan 8.370 nan 0.000 0.514 41 V N 5.346 125.018 119.914 -0.403 0.000 2.407 41 V HA -0.226 3.894 4.120 -0.000 0.000 0.248 41 V C 2.115 178.141 176.094 -0.113 0.000 1.055 41 V CA 1.487 63.701 62.300 -0.143 0.000 1.049 41 V CB -0.247 31.592 31.823 0.027 0.000 0.662 41 V HN 0.554 nan 8.190 nan 0.000 0.455 42 L N -0.225 120.920 121.223 -0.130 0.000 2.027 42 L HA -0.050 4.290 4.340 -0.000 0.000 0.206 42 L C 2.189 179.027 176.870 -0.053 0.000 1.074 42 L CA 2.092 56.887 54.840 -0.076 0.000 0.745 42 L CB -0.569 41.447 42.059 -0.071 0.000 0.898 42 L HN 0.295 nan 8.230 nan 0.000 0.433 43 L N -1.153 120.016 121.223 -0.090 0.000 2.131 43 L HA -0.226 4.114 4.340 -0.000 0.000 0.210 43 L C 2.505 179.436 176.870 0.101 0.000 1.092 43 L CA 1.388 56.214 54.840 -0.023 0.000 0.759 43 L CB -0.935 41.097 42.059 -0.044 0.000 0.903 43 L HN 0.466 nan 8.230 nan 0.000 0.435 44 H N -0.427 118.653 119.070 0.018 0.000 2.357 44 H HA -0.101 4.455 4.556 -0.001 0.000 0.301 44 H C 2.390 177.753 175.328 0.058 0.000 1.082 44 H CA 0.705 56.791 56.048 0.063 0.000 1.342 44 H CB 0.137 29.964 29.762 0.109 0.000 1.389 44 H HN 0.389 nan 8.280 nan 0.000 0.511 45 A N 1.131 124.042 122.820 0.151 0.000 1.902 45 A HA -0.143 4.177 4.320 -0.000 0.000 0.217 45 A C 2.361 179.985 177.584 0.068 0.000 1.181 45 A CA 1.316 53.405 52.037 0.087 0.000 0.623 45 A CB -0.632 18.384 19.000 0.026 0.000 0.818 45 A HN 0.298 nan 8.150 nan 0.000 0.443 46 I N -0.637 119.958 120.570 0.043 0.000 2.315 46 I HA -0.192 3.978 4.170 -0.000 0.000 0.248 46 I C 2.541 178.650 176.117 -0.014 0.000 1.117 46 I CA 1.592 62.898 61.300 0.009 0.000 1.404 46 I CB -0.567 37.428 38.000 -0.009 0.000 1.071 46 I HN 0.234 nan 8.210 nan 0.000 0.419 47 T N -0.059 114.498 114.554 0.006 0.000 2.720 47 T HA -0.209 4.141 4.350 -0.000 0.000 0.268 47 T C 1.591 176.279 174.700 -0.019 0.000 1.037 47 T CA 1.649 63.713 62.100 -0.059 0.000 1.144 47 T CB -0.293 68.619 68.868 0.074 0.000 0.864 47 T HN 0.276 nan 8.240 nan 0.000 0.444 48 D N 0.935 121.406 120.400 0.119 0.000 2.117 48 D HA -0.002 4.638 4.640 -0.000 0.000 0.197 48 D C 2.319 178.682 176.300 0.104 0.000 0.987 48 D CA 1.185 55.287 54.000 0.170 0.000 0.829 48 D CB -0.435 40.458 40.800 0.156 0.000 0.961 48 D HN 0.368 nan 8.370 nan 0.000 0.460 49 A N 0.234 123.084 122.820 0.050 0.000 1.908 49 A HA -0.146 4.174 4.320 -0.000 0.000 0.218 49 A C 2.416 179.986 177.584 -0.023 0.000 1.181 49 A CA 1.048 53.096 52.037 0.020 0.000 0.627 49 A CB -0.704 18.303 19.000 0.011 0.000 0.818 49 A HN 0.263 nan 8.150 nan 0.000 0.445 50 L N -2.285 118.890 121.223 -0.081 0.000 2.044 50 L HA -0.101 4.239 4.340 -0.000 0.000 0.205 50 L C 2.461 179.241 176.870 -0.150 0.000 1.075 50 L CA 1.065 55.810 54.840 -0.159 0.000 0.747 50 L CB -0.584 41.324 42.059 -0.252 0.000 0.903 50 L HN 0.321 nan 8.230 nan 0.000 0.435 51 F N 0.609 120.498 119.950 -0.102 0.000 2.126 51 F HA -0.150 4.376 4.527 -0.001 0.000 0.299 51 F C 2.474 178.208 175.800 -0.110 0.000 1.096 51 F CA 1.306 59.226 58.000 -0.134 0.000 1.255 51 F CB -1.431 37.483 39.000 -0.145 0.000 0.997 51 F HN 0.026 nan 8.300 nan 0.000 0.479 52 G N -0.676 108.194 108.800 0.116 0.000 2.421 52 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.216 52 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.216 52 G C 1.930 176.808 174.900 -0.036 0.000 1.171 52 G CA 0.936 46.060 45.100 0.039 0.000 0.775 52 G HN 0.473 nan 8.290 nan 0.000 0.543 53 A N 1.046 123.816 122.820 -0.083 0.000 1.908 53 A HA 0.275 4.595 4.320 -0.000 0.000 0.218 53 A C 2.627 179.986 177.584 -0.376 0.000 1.181 53 A CA 2.195 54.132 52.037 -0.168 0.000 0.627 53 A CB -0.599 18.309 19.000 -0.154 0.000 0.818 53 A HN 0.877 nan 8.150 nan 0.000 0.445 54 A N -1.559 120.993 122.820 -0.447 0.000 2.238 54 A HA 0.496 4.816 4.320 -0.000 0.000 0.208 54 A C 1.338 178.767 177.584 -0.259 0.000 1.177 54 A CA 1.059 52.647 52.037 -0.749 0.000 0.804 54 A CB -1.064 17.667 19.000 -0.448 0.000 0.823 54 A HN 2.043 nan 8.150 nan 0.000 0.482 55 A N -1.073 121.674 122.820 -0.123 0.000 2.560 55 A HA -0.150 4.170 4.320 -0.000 0.000 0.299 55 A C 0.578 178.184 177.584 0.035 0.000 1.484 55 A CA 1.183 53.212 52.037 -0.014 0.000 0.749 55 A CB -2.172 16.832 19.000 0.007 0.000 1.072 55 A HN 0.686 nan 8.150 nan 0.000 0.426 56 L N -1.000 120.263 121.223 0.066 0.000 2.857 56 L HA 0.483 4.823 4.340 -0.000 0.000 0.249 56 L C 1.557 178.442 176.870 0.026 0.000 1.172 56 L CA 0.428 55.328 54.840 0.100 0.000 0.980 56 L CB -0.146 42.038 42.059 0.209 0.000 1.299 56 L HN 1.516 nan 8.230 nan 0.000 0.535 57 G N 1.672 110.464 108.800 -0.013 0.000 2.578 57 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.232 57 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.232 57 G C -1.015 173.840 174.900 -0.076 0.000 1.176 57 G CA 0.047 45.103 45.100 -0.072 0.000 0.968 57 G HN 0.442 nan 8.290 nan 0.000 0.583 58 D N -1.740 118.564 120.400 -0.160 0.000 2.643 58 D HA 0.598 5.237 4.640 -0.000 0.000 0.283 58 D C 1.035 177.238 176.300 -0.162 0.000 1.242 58 D CA -0.141 53.815 54.000 -0.073 0.000 0.863 58 D CB 0.708 41.505 40.800 -0.006 0.000 1.382 58 D HN 0.877 nan 8.370 nan 0.000 0.444 59 I N 0.139 120.740 120.570 0.051 0.000 2.439 59 I HA 0.017 4.187 4.170 -0.000 0.000 0.251 59 I C 1.908 178.003 176.117 -0.037 0.000 1.139 59 I CA 1.446 62.801 61.300 0.092 0.000 1.438 59 I CB -0.251 37.877 38.000 0.212 0.000 1.085 59 I HN 0.636 nan 8.210 nan 0.000 0.427 60 G N 0.742 109.520 108.800 -0.038 0.000 2.448 60 G HA2 -0.282 3.677 3.960 -0.000 0.000 0.219 60 G HA3 -0.282 3.677 3.960 -0.000 0.000 0.219 60 G C 1.805 176.654 174.900 -0.086 0.000 1.127 60 G CA 0.707 45.779 45.100 -0.047 0.000 0.766 60 G HN 0.391 nan 8.290 nan 0.000 0.552 61 R N -0.947 119.459 120.500 -0.156 0.000 2.087 61 R HA 0.057 4.396 4.340 -0.000 0.000 0.216 61 R C 2.145 178.236 176.300 -0.349 0.000 1.114 61 R CA 0.483 56.446 56.100 -0.228 0.000 1.002 61 R CB -0.489 29.647 30.300 -0.274 0.000 0.903 61 R HN 0.386 nan 8.270 nan 0.000 0.445 62 H N -0.817 117.900 119.070 -0.587 0.000 2.389 62 H HA -0.061 4.495 4.556 -0.001 0.000 0.299 62 H C -0.065 174.804 175.328 -0.765 0.000 1.081 62 H CA 1.144 56.676 56.048 -0.861 0.000 1.345 62 H CB 0.265 29.123 29.762 -1.506 0.000 1.393 62 H HN 0.118 nan 8.280 nan 0.000 0.520 63 F N 0.477 120.333 119.950 -0.156 0.000 2.584 63 F HA 0.206 4.733 4.527 -0.000 0.000 0.328 63 F C 0.388 175.973 175.800 -0.358 0.000 1.407 63 F CA -0.931 56.694 58.000 -0.625 0.000 1.145 63 F CB 0.480 39.018 39.000 -0.770 0.000 1.440 63 F HN -0.203 nan 8.300 nan 0.000 0.580 64 S N 1.032 116.808 115.700 0.127 0.000 2.552 64 S HA 0.008 4.478 4.470 -0.000 0.000 0.289 64 S C 1.252 175.953 174.600 0.168 0.000 1.304 64 S CA -0.189 58.089 58.200 0.130 0.000 1.063 64 S CB 0.445 63.717 63.200 0.119 0.000 0.848 64 S HN 0.573 nan 8.310 nan 0.000 0.499 65 D N 2.449 122.863 120.400 0.022 0.000 2.363 65 D HA -0.047 4.593 4.640 -0.000 0.000 0.226 65 D C 1.504 177.520 176.300 -0.475 0.000 1.020 65 D CA 0.991 54.914 54.000 -0.129 0.000 0.892 65 D CB -0.567 40.220 40.800 -0.021 0.000 0.900 65 D HN 0.589 nan 8.370 nan 0.000 0.531 66 T N -4.182 110.244 114.554 -0.213 0.000 3.044 66 T HA -0.009 4.341 4.350 -0.000 0.000 0.250 66 T C 0.553 175.199 174.700 -0.091 0.000 1.081 66 T CA -0.374 61.615 62.100 -0.185 0.000 1.040 66 T CB 0.013 68.837 68.868 -0.075 0.000 0.962 66 T HN -0.065 nan 8.240 nan 0.000 0.506 67 D N 3.274 123.700 120.400 0.043 0.000 2.316 67 D HA 0.212 4.851 4.640 -0.000 0.000 0.245 67 D C -1.365 175.059 176.300 0.205 0.000 1.171 67 D CA -2.385 51.684 54.000 0.116 0.000 0.856 67 D CB 2.017 42.931 40.800 0.189 0.000 1.090 67 D HN 0.036 nan 8.370 nan 0.000 0.476 68 P HA -0.179 nan 4.420 nan 0.000 0.219 68 P C 1.199 178.516 177.300 0.027 0.000 1.146 68 P CA 0.853 64.047 63.100 0.156 0.000 0.808 68 P CB 0.028 31.765 31.700 0.060 0.000 0.779 69 R N -0.835 119.566 120.500 -0.164 0.000 2.241 69 R HA -0.065 4.275 4.340 -0.000 0.000 0.224 69 R C 0.995 177.112 176.300 -0.305 0.000 1.101 69 R CA 1.244 57.151 56.100 -0.322 0.000 0.995 69 R CB -1.141 28.840 30.300 -0.531 0.000 0.870 69 R HN 0.106 nan 8.270 nan 0.000 0.463 70 F N 1.446 121.465 119.950 0.115 0.000 2.660 70 F HA 0.303 4.829 4.527 -0.001 0.000 0.302 70 F C 0.992 176.678 175.800 -0.191 0.000 1.103 70 F CA -0.206 57.830 58.000 0.059 0.000 1.340 70 F CB -0.206 38.917 39.000 0.205 0.000 1.048 70 F HN 0.024 nan 8.300 nan 0.000 0.551 71 K N 0.449 120.714 120.400 -0.224 0.000 2.383 71 K HA 0.491 4.811 4.320 -0.000 0.000 0.286 71 K C 1.365 177.847 176.600 -0.197 0.000 1.051 71 K CA 0.217 56.212 56.287 -0.486 0.000 0.974 71 K CB -0.699 31.622 32.500 -0.298 0.000 0.968 71 K HN 0.696 nan 8.250 nan 0.000 0.475 72 G N 0.471 109.168 108.800 -0.170 0.000 2.180 72 G HA2 0.045 4.004 3.960 -0.000 0.000 0.263 72 G HA3 0.045 4.004 3.960 -0.000 0.000 0.263 72 G C 0.646 175.528 174.900 -0.030 0.000 0.989 72 G CA 0.908 45.964 45.100 -0.072 0.000 0.692 72 G HN 2.148 nan 8.290 nan 0.000 0.526 73 A N -0.071 122.749 122.820 0.001 0.000 2.561 73 A HA 0.400 4.720 4.320 -0.000 0.000 0.234 73 A C 0.654 178.245 177.584 0.012 0.000 1.055 73 A CA 0.752 52.816 52.037 0.045 0.000 0.756 73 A CB 0.304 19.391 19.000 0.145 0.000 0.986 73 A HN 0.535 nan 8.150 nan 0.000 0.505 74 D N 2.037 122.434 120.400 -0.005 0.000 2.339 74 D HA 0.196 4.835 4.640 -0.000 0.000 0.256 74 D C 0.906 177.181 176.300 -0.041 0.000 1.214 74 D CA 0.299 54.284 54.000 -0.025 0.000 0.877 74 D CB 0.733 41.517 40.800 -0.027 0.000 1.111 74 D HN 0.304 nan 8.370 nan 0.000 0.478 75 S N 3.589 119.274 115.700 -0.025 0.000 2.481 75 S HA -0.047 4.423 4.470 -0.000 0.000 0.231 75 S C 1.791 176.366 174.600 -0.043 0.000 0.996 75 S CA 0.366 58.564 58.200 -0.004 0.000 0.942 75 S CB 0.176 63.407 63.200 0.051 0.000 0.768 75 S HN 0.513 nan 8.310 nan 0.000 0.520 76 R N 1.314 121.783 120.500 -0.052 0.000 2.073 76 R HA 0.055 4.395 4.340 -0.000 0.000 0.229 76 R C 2.618 178.879 176.300 -0.064 0.000 1.120 76 R CA 1.188 57.257 56.100 -0.051 0.000 0.967 76 R CB -0.482 29.793 30.300 -0.042 0.000 0.862 76 R HN 0.386 nan 8.270 nan 0.000 0.436 77 A N 1.516 124.293 122.820 -0.072 0.000 1.940 77 A HA -0.140 4.180 4.320 -0.000 0.000 0.219 77 A C 2.191 179.677 177.584 -0.164 0.000 1.176 77 A CA 1.202 53.189 52.037 -0.083 0.000 0.631 77 A CB -0.549 18.414 19.000 -0.061 0.000 0.814 77 A HN 0.162 nan 8.150 nan 0.000 0.446 78 L N -1.281 119.779 121.223 -0.271 0.000 2.017 78 L HA -0.163 4.177 4.340 -0.000 0.000 0.208 78 L C 2.585 179.301 176.870 -0.256 0.000 1.073 78 L CA 1.297 55.796 54.840 -0.569 0.000 0.745 78 L CB -0.645 41.018 42.059 -0.660 0.000 0.894 78 L HN 0.468 nan 8.230 nan 0.000 0.432 79 L N 0.067 121.221 121.223 -0.115 0.000 2.042 79 L HA -0.194 4.145 4.340 -0.000 0.000 0.210 79 L C 2.738 179.571 176.870 -0.062 0.000 1.076 79 L CA 1.700 56.501 54.840 -0.065 0.000 0.749 79 L CB -0.496 41.535 42.059 -0.048 0.000 0.893 79 L HN 0.081 nan 8.230 nan 0.000 0.432 80 R N -0.755 119.714 120.500 -0.052 0.000 2.092 80 R HA -0.185 4.155 4.340 -0.000 0.000 0.231 80 R C 2.181 178.485 176.300 0.007 0.000 1.119 80 R CA 1.330 57.415 56.100 -0.025 0.000 0.970 80 R CB -0.240 30.049 30.300 -0.019 0.000 0.864 80 R HN 0.408 nan 8.270 nan 0.000 0.440 81 E N 0.646 120.864 120.200 0.031 0.000 2.072 81 E HA -0.167 4.183 4.350 -0.000 0.000 0.190 81 E C 1.932 178.650 176.600 0.196 0.000 0.982 81 E CA 1.193 57.683 56.400 0.149 0.000 0.803 81 E CB -0.479 29.357 29.700 0.226 0.000 0.755 81 E HN 0.285 nan 8.360 nan 0.000 0.453 82 C N 0.390 119.784 119.300 0.155 0.000 2.398 82 C HA -0.117 4.343 4.460 -0.000 0.000 0.276 82 C C 2.790 177.650 174.990 -0.218 0.000 1.222 82 C CA 1.894 60.783 59.018 -0.216 0.000 1.746 82 C CB -1.423 25.969 27.740 -0.580 0.000 2.039 82 C HN 0.556 nan 8.230 nan 0.000 0.470 83 A N -0.601 122.143 122.820 -0.126 0.000 1.933 83 A HA -0.116 4.203 4.320 -0.000 0.000 0.218 83 A C 2.461 180.038 177.584 -0.011 0.000 1.175 83 A CA 2.243 54.233 52.037 -0.078 0.000 0.628 83 A CB -1.237 17.733 19.000 -0.050 0.000 0.814 83 A HN 0.717 nan 8.150 nan 0.000 0.444 84 S N -0.665 115.048 115.700 0.022 0.000 2.368 84 S HA -0.172 4.298 4.470 -0.000 0.000 0.225 84 S C 2.184 176.832 174.600 0.081 0.000 1.030 84 S CA 1.458 59.691 58.200 0.055 0.000 0.999 84 S CB -0.304 62.939 63.200 0.072 0.000 0.844 84 S HN 0.627 nan 8.310 nan 0.000 0.459 85 R N 0.057 120.618 120.500 0.102 0.000 2.075 85 R HA 0.011 4.350 4.340 -0.000 0.000 0.232 85 R C 2.284 178.668 176.300 0.140 0.000 1.126 85 R CA 1.427 57.614 56.100 0.145 0.000 0.963 85 R CB -0.604 29.829 30.300 0.221 0.000 0.858 85 R HN 0.304 nan 8.270 nan 0.000 0.435 86 V N 1.113 121.079 119.914 0.085 0.000 2.332 86 V HA -0.277 3.842 4.120 -0.000 0.000 0.248 86 V C 2.404 178.619 176.094 0.202 0.000 1.055 86 V CA 2.058 64.434 62.300 0.127 0.000 1.038 86 V CB -0.663 31.161 31.823 0.002 0.000 0.651 86 V HN 0.430 nan 8.190 nan 0.000 0.450 87 A N -0.851 122.038 122.820 0.115 0.000 1.898 87 A HA -0.268 4.052 4.320 -0.000 0.000 0.216 87 A C 2.151 179.778 177.584 0.072 0.000 1.181 87 A CA 1.956 54.045 52.037 0.086 0.000 0.620 87 A CB -0.503 18.527 19.000 0.052 0.000 0.819 87 A HN 0.514 nan 8.150 nan 0.000 0.442 88 Q N -0.265 119.587 119.800 0.086 0.000 2.167 88 Q HA 0.047 4.386 4.340 -0.000 0.000 0.202 88 Q C 1.864 177.909 176.000 0.075 0.000 0.970 88 Q CA 1.634 57.481 55.803 0.073 0.000 0.855 88 Q CB -0.527 28.264 28.738 0.088 0.000 0.911 88 Q HN 0.580 nan 8.270 nan 0.000 0.438 89 A N -1.295 121.607 122.820 0.136 0.000 2.206 89 A HA 0.346 4.665 4.320 -0.000 0.000 0.211 89 A C 1.438 179.001 177.584 -0.034 0.000 1.158 89 A CA 0.945 53.078 52.037 0.159 0.000 0.761 89 A CB -0.482 18.733 19.000 0.358 0.000 0.801 89 A HN 0.580 nan 8.150 nan 0.000 0.473 90 G N -2.518 106.227 108.800 -0.092 0.000 2.163 90 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.213 90 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.213 90 G C -0.126 174.506 174.900 -0.447 0.000 0.991 90 G CA -0.085 44.831 45.100 -0.308 0.000 0.653 90 G HN 0.318 nan 8.290 nan 0.000 0.518 91 F N 1.342 121.286 119.950 -0.011 0.000 2.421 91 F HA 0.755 5.282 4.527 -0.000 0.000 0.337 91 F C 0.676 176.463 175.800 -0.022 0.000 1.105 91 F CA -0.335 57.653 58.000 -0.020 0.000 1.049 91 F CB 1.907 40.902 39.000 -0.009 0.000 1.139 91 F HN 0.277 nan 8.300 nan 0.000 0.479 92 A N 3.953 126.850 122.820 0.129 0.000 2.305 92 A HA 0.727 5.047 4.320 -0.000 0.000 0.322 92 A C -0.443 177.201 177.584 0.100 0.000 1.187 92 A CA -0.645 51.440 52.037 0.079 0.000 0.825 92 A CB 0.286 19.303 19.000 0.028 0.000 1.164 92 A HN 0.739 nan 8.150 nan 0.000 0.498 93 I N 2.547 123.160 120.570 0.072 0.000 2.441 93 I HA 0.228 4.398 4.170 -0.000 0.000 0.287 93 I C 1.201 177.360 176.117 0.071 0.000 1.049 93 I CA -0.498 60.840 61.300 0.062 0.000 1.381 93 I CB 0.930 38.946 38.000 0.028 0.000 1.409 93 I HN 0.719 nan 8.210 nan 0.000 0.523 94 R N 3.956 124.513 120.500 0.095 0.000 2.123 94 R HA 0.217 4.557 4.340 -0.000 0.000 0.209 94 R C 0.089 176.429 176.300 0.066 0.000 1.078 94 R CA 0.563 56.727 56.100 0.107 0.000 1.028 94 R CB -0.255 30.160 30.300 0.192 0.000 0.939 94 R HN 0.880 nan 8.270 nan 0.000 0.463 95 N N -1.095 117.635 118.700 0.050 0.000 3.043 95 N HA 0.092 4.832 4.740 -0.000 0.000 0.243 95 N C -1.590 173.928 175.510 0.015 0.000 1.347 95 N CA -0.448 52.617 53.050 0.026 0.000 0.896 95 N CB 1.783 40.282 38.487 0.018 0.000 1.501 95 N HN -0.238 nan 8.380 nan 0.000 0.504 96 V N 0.621 120.538 119.914 0.006 0.000 2.709 96 V HA 0.465 4.585 4.120 -0.000 0.000 0.308 96 V C -0.983 175.111 176.094 -0.001 0.000 1.062 96 V CA -0.450 61.849 62.300 -0.000 0.000 0.901 96 V CB 1.668 33.487 31.823 -0.007 0.000 1.003 96 V HN 0.884 nan 8.190 nan 0.000 0.425 97 D N 2.227 122.627 120.400 0.000 0.000 2.490 97 D HA 0.855 5.495 4.640 -0.000 0.000 0.232 97 D C -0.709 175.593 176.300 0.002 0.000 1.053 97 D CA -0.029 53.971 54.000 0.000 0.000 0.914 97 D CB 2.520 43.320 40.800 -0.000 0.000 1.431 97 D HN 0.764 nan 8.370 nan 0.000 0.483 98 S N 0.023 115.724 115.700 0.002 0.000 2.588 98 S HA 0.761 5.231 4.470 -0.000 0.000 0.269 98 S C -1.279 173.322 174.600 0.002 0.000 1.157 98 S CA -0.845 57.357 58.200 0.003 0.000 0.824 98 S CB 1.648 64.846 63.200 -0.002 0.000 1.126 98 S HN 0.324 nan 8.310 nan 0.000 0.464 99 T N 1.343 115.899 114.554 0.004 0.000 2.916 99 T HA 0.625 4.974 4.350 -0.000 0.000 0.298 99 T C -0.889 173.806 174.700 -0.007 0.000 1.031 99 T CA -0.485 61.615 62.100 0.001 0.000 0.993 99 T CB 0.900 69.774 68.868 0.009 0.000 1.045 99 T HN 0.642 nan 8.240 nan 0.000 0.454 100 I N 2.961 123.522 120.570 -0.015 0.000 2.404 100 I HA 0.520 4.690 4.170 -0.000 0.000 0.293 100 I C -0.980 175.124 176.117 -0.022 0.000 0.992 100 I CA -0.957 60.328 61.300 -0.025 0.000 1.149 100 I CB 1.595 39.575 38.000 -0.034 0.000 1.315 100 I HN 0.449 nan 8.210 nan 0.000 0.446 101 I N 5.858 126.415 120.570 -0.022 0.000 2.382 101 I HA 0.713 4.883 4.170 -0.000 0.000 0.286 101 I C -0.134 175.966 176.117 -0.028 0.000 1.002 101 I CA -0.086 61.200 61.300 -0.022 0.000 1.135 101 I CB 1.745 39.735 38.000 -0.016 0.000 1.288 101 I HN 0.633 nan 8.210 nan 0.000 0.448 102 A N 4.866 127.665 122.820 -0.035 0.000 2.488 102 A HA 0.428 4.748 4.320 -0.000 0.000 0.295 102 A C 0.333 177.893 177.584 -0.040 0.000 1.045 102 A CA -0.464 51.548 52.037 -0.042 0.000 0.703 102 A CB 1.835 20.792 19.000 -0.071 0.000 1.271 102 A HN 0.594 nan 8.150 nan 0.000 0.400 103 Q N 0.813 120.597 119.800 -0.027 0.000 2.084 103 Q HA 0.105 4.444 4.340 -0.000 0.000 0.202 103 Q C 0.529 176.516 176.000 -0.021 0.000 0.978 103 Q CA 1.913 57.708 55.803 -0.014 0.000 0.844 103 Q CB 0.140 28.884 28.738 0.010 0.000 0.898 103 Q HN 1.407 nan 8.270 nan 0.000 0.426 104 A N 0.457 123.244 122.820 -0.055 0.000 2.608 104 A HA 0.611 4.931 4.320 -0.000 0.000 0.292 104 A C -2.686 174.682 177.584 -0.360 0.000 1.066 104 A CA -1.145 50.826 52.037 -0.110 0.000 0.676 104 A CB 1.232 20.251 19.000 0.031 0.000 1.277 104 A HN 0.061 nan 8.150 nan 0.000 0.413 105 P HA 0.263 nan 4.420 nan 0.000 0.289 105 P C -0.914 176.316 177.300 -0.118 0.000 1.299 105 P CA -0.349 62.580 63.100 -0.285 0.000 0.766 105 P CB 0.376 31.881 31.700 -0.326 0.000 1.226 106 K N 0.702 121.085 120.400 -0.028 0.000 2.447 106 K HA 0.081 4.401 4.320 -0.000 0.000 0.281 106 K C 0.962 177.587 176.600 0.042 0.000 1.031 106 K CA 0.253 56.539 56.287 -0.001 0.000 1.019 106 K CB 0.057 32.562 32.500 0.007 0.000 0.918 106 K HN 0.417 nan 8.250 nan 0.000 0.476 107 L N 1.803 123.043 121.223 0.028 0.000 2.556 107 L HA 0.039 4.379 4.340 -0.000 0.000 0.226 107 L C 2.163 179.061 176.870 0.047 0.000 1.089 107 L CA 0.241 55.129 54.840 0.081 0.000 0.864 107 L CB -0.130 41.941 42.059 0.019 0.000 1.067 107 L HN 0.705 nan 8.230 nan 0.000 0.477 108 A N 1.578 124.393 122.820 -0.008 0.000 1.892 108 A HA -0.148 4.172 4.320 -0.000 0.000 0.218 108 A C -0.100 177.429 177.584 -0.092 0.000 1.188 108 A CA 1.825 53.839 52.037 -0.038 0.000 0.631 108 A CB -1.806 17.171 19.000 -0.038 0.000 0.822 108 A HN 0.281 nan 8.150 nan 0.000 0.447 109 P HA -0.110 nan 4.420 nan 0.000 0.228 109 P C 0.661 177.691 177.300 -0.449 0.000 1.151 109 P CA 1.191 64.085 63.100 -0.342 0.000 0.770 109 P CB -0.110 31.301 31.700 -0.482 0.000 0.786 110 H N -2.467 116.586 119.070 -0.027 0.000 2.874 110 H HA 0.201 4.757 4.556 0.000 0.000 0.264 110 H C 1.823 177.133 175.328 -0.030 0.000 1.007 110 H CA -0.222 55.809 56.048 -0.029 0.000 1.207 110 H CB 0.221 29.960 29.762 -0.037 0.000 1.487 110 H HN 0.034 nan 8.280 nan 0.000 0.505 111 I N 1.617 122.218 120.570 0.053 0.000 2.151 111 I HA -0.244 3.926 4.170 -0.000 0.000 0.243 111 I C 1.691 177.816 176.117 0.012 0.000 1.080 111 I CA 1.383 62.697 61.300 0.023 0.000 1.339 111 I CB -0.621 37.380 38.000 0.002 0.000 1.039 111 I HN 0.113 nan 8.210 nan 0.000 0.409 112 D N 0.738 121.139 120.400 0.001 0.000 2.117 112 D HA -0.080 4.559 4.640 -0.000 0.000 0.198 112 D C 2.274 178.577 176.300 0.005 0.000 0.982 112 D CA 1.472 55.470 54.000 -0.003 0.000 0.828 112 D CB -0.084 40.709 40.800 -0.011 0.000 0.967 112 D HN 0.305 nan 8.370 nan 0.000 0.464 113 A N 0.499 123.329 122.820 0.017 0.000 1.902 113 A HA -0.176 4.143 4.320 -0.000 0.000 0.217 113 A C 2.241 179.833 177.584 0.013 0.000 1.181 113 A CA 1.354 53.405 52.037 0.022 0.000 0.623 113 A CB -0.526 18.503 19.000 0.049 0.000 0.818 113 A HN 0.161 nan 8.150 nan 0.000 0.443 114 M N -1.411 118.198 119.600 0.016 0.000 2.086 114 M HA -0.147 4.332 4.480 -0.000 0.000 0.261 114 M C 2.455 178.750 176.300 -0.007 0.000 1.067 114 M CA 1.700 56.998 55.300 -0.002 0.000 1.116 114 M CB -0.400 32.198 32.600 -0.004 0.000 1.348 114 M HN 0.388 nan 8.290 nan 0.000 0.407 115 R N 0.811 121.309 120.500 -0.003 0.000 2.083 115 R HA -0.158 4.182 4.340 -0.000 0.000 0.237 115 R C 2.116 178.412 176.300 -0.006 0.000 1.137 115 R CA 1.969 58.065 56.100 -0.006 0.000 0.951 115 R CB -0.493 29.804 30.300 -0.004 0.000 0.851 115 R HN 0.407 nan 8.270 nan 0.000 0.434 116 A N 1.455 124.273 122.820 -0.004 0.000 1.908 116 A HA -0.214 4.106 4.320 -0.000 0.000 0.218 116 A C 1.866 179.446 177.584 -0.007 0.000 1.181 116 A CA 1.805 53.839 52.037 -0.004 0.000 0.627 116 A CB -0.585 18.414 19.000 -0.002 0.000 0.818 116 A HN 0.404 nan 8.150 nan 0.000 0.445 117 N N 0.071 118.765 118.700 -0.009 0.000 2.084 117 N HA -0.090 4.650 4.740 -0.000 0.000 0.190 117 N C 1.638 177.138 175.510 -0.017 0.000 1.030 117 N CA 1.627 54.668 53.050 -0.014 0.000 0.849 117 N CB -0.499 37.977 38.487 -0.019 0.000 1.012 117 N HN 0.570 nan 8.380 nan 0.000 0.423 118 I N 1.065 121.624 120.570 -0.018 0.000 2.179 118 I HA -0.245 3.925 4.170 -0.000 0.000 0.242 118 I C 2.305 178.413 176.117 -0.015 0.000 1.088 118 I CA 1.143 62.431 61.300 -0.019 0.000 1.357 118 I CB -0.327 37.662 38.000 -0.019 0.000 1.051 118 I HN 0.063 nan 8.210 nan 0.000 0.409 119 A N 0.748 123.562 122.820 -0.011 0.000 1.883 119 A HA -0.201 4.119 4.320 -0.000 0.000 0.217 119 A C 2.558 180.138 177.584 -0.007 0.000 1.186 119 A CA 2.013 54.046 52.037 -0.007 0.000 0.624 119 A CB -0.987 18.010 19.000 -0.004 0.000 0.822 119 A HN 0.434 nan 8.150 nan 0.000 0.444 120 A N 0.068 122.884 122.820 -0.008 0.000 1.883 120 A HA -0.227 4.092 4.320 -0.000 0.000 0.217 120 A C 1.783 179.361 177.584 -0.009 0.000 1.186 120 A CA 2.011 54.044 52.037 -0.007 0.000 0.624 120 A CB -0.695 18.301 19.000 -0.008 0.000 0.822 120 A HN 0.468 nan 8.150 nan 0.000 0.444 121 D N -0.195 120.196 120.400 -0.014 0.000 2.178 121 D HA -0.059 4.580 4.640 -0.000 0.000 0.202 121 D C 1.600 177.889 176.300 -0.018 0.000 0.974 121 D CA 0.914 54.903 54.000 -0.018 0.000 0.841 121 D CB -0.193 40.591 40.800 -0.026 0.000 0.953 121 D HN 0.472 nan 8.370 nan 0.000 0.478 122 L N 0.039 121.252 121.223 -0.017 0.000 2.592 122 L HA 0.063 4.403 4.340 -0.000 0.000 0.227 122 L C 0.097 176.964 176.870 -0.005 0.000 1.127 122 L CA -0.151 54.680 54.840 -0.015 0.000 0.884 122 L CB -0.065 41.983 42.059 -0.018 0.000 1.065 122 L HN -0.103 nan 8.230 nan 0.000 0.457 123 D N 1.322 121.721 120.400 -0.003 0.000 2.697 123 D HA -0.206 4.434 4.640 -0.000 0.000 0.238 123 D C -0.585 175.718 176.300 0.004 0.000 1.152 123 D CA 0.727 54.728 54.000 0.001 0.000 0.666 123 D CB -0.877 39.925 40.800 0.004 0.000 1.037 123 D HN 0.182 nan 8.370 nan 0.000 0.423 124 L N 0.051 121.276 121.223 0.003 0.000 2.319 124 L HA 0.676 5.016 4.340 -0.000 0.000 0.267 124 L C -1.674 175.199 176.870 0.005 0.000 1.011 124 L CA -2.009 52.835 54.840 0.006 0.000 0.818 124 L CB 1.783 43.846 42.059 0.006 0.000 1.316 124 L HN -0.061 nan 8.230 nan 0.000 0.432 125 P HA 0.131 nan 4.420 nan 0.000 0.272 125 P C 0.749 178.051 177.300 0.004 0.000 1.230 125 P CA -0.369 62.734 63.100 0.005 0.000 0.788 125 P CB 0.926 32.630 31.700 0.007 0.000 0.949 126 L N 0.845 122.069 121.223 0.002 0.000 2.129 126 L HA -0.212 4.128 4.340 -0.000 0.000 0.212 126 L C 1.870 178.740 176.870 0.001 0.000 1.087 126 L CA 1.968 56.808 54.840 0.000 0.000 0.757 126 L CB -0.993 41.066 42.059 -0.001 0.000 0.896 126 L HN 0.463 nan 8.230 nan 0.000 0.434 127 D N -0.190 120.211 120.400 0.002 0.000 2.378 127 D HA -0.155 4.484 4.640 -0.000 0.000 0.227 127 D C 1.611 177.914 176.300 0.004 0.000 1.012 127 D CA 0.653 54.655 54.000 0.002 0.000 0.905 127 D CB -0.107 40.694 40.800 0.003 0.000 0.895 127 D HN 0.280 nan 8.370 nan 0.000 0.532 128 R N -0.334 120.170 120.500 0.006 0.000 2.509 128 R HA 0.323 4.663 4.340 -0.000 0.000 0.300 128 R C -0.607 175.696 176.300 0.006 0.000 0.985 128 R CA -0.172 55.934 56.100 0.009 0.000 1.092 128 R CB 1.412 31.721 30.300 0.016 0.000 1.237 128 R HN 0.013 nan 8.270 nan 0.000 0.546 129 V N 0.803 120.718 119.914 0.002 0.000 2.638 129 V HA 0.317 4.437 4.120 -0.000 0.000 0.306 129 V C -1.036 175.057 176.094 -0.003 0.000 1.052 129 V CA -1.060 61.239 62.300 -0.001 0.000 0.885 129 V CB 2.122 33.943 31.823 -0.004 0.000 0.999 129 V HN 0.120 nan 8.190 nan 0.000 0.424 130 N N 2.455 121.153 118.700 -0.004 0.000 2.260 130 N HA 0.755 5.494 4.740 -0.000 0.000 0.293 130 N C -1.635 173.872 175.510 -0.005 0.000 1.058 130 N CA -0.314 52.733 53.050 -0.005 0.000 0.824 130 N CB 2.305 40.789 38.487 -0.004 0.000 1.551 130 N HN 0.395 nan 8.380 nan 0.000 0.475 131 V N 2.813 122.723 119.914 -0.006 0.000 2.531 131 V HA 0.506 4.626 4.120 -0.000 0.000 0.301 131 V C -0.551 175.539 176.094 -0.007 0.000 1.034 131 V CA -0.746 61.550 62.300 -0.007 0.000 0.865 131 V CB 1.661 33.479 31.823 -0.008 0.000 0.995 131 V HN 0.582 nan 8.190 nan 0.000 0.424 132 K N 2.923 123.319 120.400 -0.007 0.000 2.259 132 K HA 0.903 5.222 4.320 -0.000 0.000 0.249 132 K C -0.634 175.960 176.600 -0.009 0.000 0.942 132 K CA -0.616 55.667 56.287 -0.007 0.000 0.816 132 K CB 2.634 35.131 32.500 -0.005 0.000 1.155 132 K HN 0.782 nan 8.250 nan 0.000 0.428 133 A N 2.817 125.630 122.820 -0.010 0.000 2.356 133 A HA 0.580 4.900 4.320 -0.000 0.000 0.310 133 A C -0.985 176.591 177.584 -0.014 0.000 1.075 133 A CA -0.795 51.234 52.037 -0.013 0.000 0.746 133 A CB 0.909 19.901 19.000 -0.012 0.000 1.221 133 A HN 0.788 nan 8.150 nan 0.000 0.443 134 K N 0.276 120.666 120.400 -0.016 0.000 2.469 134 K HA 0.786 5.106 4.320 -0.000 0.000 0.268 134 K C -0.443 176.145 176.600 -0.022 0.000 1.027 134 K CA -0.565 55.712 56.287 -0.017 0.000 0.893 134 K CB 1.347 33.838 32.500 -0.014 0.000 1.460 134 K HN 0.675 nan 8.250 nan 0.000 0.449 135 T N -2.321 112.221 114.554 -0.021 0.000 2.923 135 T HA 0.235 4.585 4.350 -0.000 0.000 0.281 135 T C 0.226 174.909 174.700 -0.029 0.000 0.995 135 T CA -0.606 61.480 62.100 -0.025 0.000 0.985 135 T CB 0.976 69.832 68.868 -0.020 0.000 1.114 135 T HN 0.593 nan 8.240 nan 0.000 0.548 136 N N 0.442 119.119 118.700 -0.038 0.000 2.327 136 N HA 0.111 4.851 4.740 -0.000 0.000 0.231 136 N C -0.247 175.238 175.510 -0.042 0.000 1.130 136 N CA -0.080 52.940 53.050 -0.050 0.000 0.845 136 N CB -0.541 37.895 38.487 -0.085 0.000 1.073 136 N HN 0.615 nan 8.380 nan 0.000 0.496 137 E N 0.654 120.837 120.200 -0.029 0.000 2.328 137 E HA -0.295 4.055 4.350 -0.000 0.000 0.233 137 E C -0.205 176.382 176.600 -0.022 0.000 1.219 137 E CA 0.651 57.038 56.400 -0.022 0.000 0.717 137 E CB -1.235 28.453 29.700 -0.019 0.000 1.210 137 E HN 0.579 nan 8.360 nan 0.000 0.381 138 K N -2.342 118.045 120.400 -0.023 0.000 3.500 138 K HA -0.223 4.097 4.320 -0.000 0.000 0.313 138 K C 0.310 176.895 176.600 -0.026 0.000 1.338 138 K CA 1.204 57.481 56.287 -0.018 0.000 0.963 138 K CB -1.215 31.280 32.500 -0.008 0.000 1.267 138 K HN 0.237 nan 8.250 nan 0.000 0.448 139 L N 1.019 122.216 121.223 -0.043 0.000 2.312 139 L HA 0.467 4.807 4.340 -0.000 0.000 0.281 139 L C 1.305 178.117 176.870 -0.096 0.000 1.070 139 L CA 0.649 55.457 54.840 -0.054 0.000 0.805 139 L CB 1.320 43.347 42.059 -0.053 0.000 1.174 139 L HN 0.369 nan 8.230 nan 0.000 0.434 140 G N 1.947 110.704 108.800 -0.071 0.000 2.698 140 G HA2 -0.370 3.590 3.960 -0.000 0.000 0.233 140 G HA3 -0.370 3.590 3.960 -0.000 0.000 0.233 140 G C 0.202 175.056 174.900 -0.076 0.000 1.352 140 G CA 0.504 45.547 45.100 -0.095 0.000 0.879 140 G HN 0.871 nan 8.290 nan 0.000 0.567 141 Y N -1.309 119.007 120.300 0.028 0.000 2.315 141 Y HA 0.116 4.666 4.550 -0.000 0.000 0.288 141 Y C 2.702 178.621 175.900 0.031 0.000 1.154 141 Y CA 1.746 59.864 58.100 0.030 0.000 1.229 141 Y CB -0.573 37.907 38.460 0.033 0.000 0.980 141 Y HN 0.379 nan 8.280 nan 0.000 0.540 142 L N 0.726 121.763 121.223 -0.310 0.000 2.044 142 L HA -0.036 4.303 4.340 -0.000 0.000 0.205 142 L C 2.858 179.693 176.870 -0.057 0.000 1.075 142 L CA 1.193 55.950 54.840 -0.139 0.000 0.747 142 L CB -1.115 40.800 42.059 -0.240 0.000 0.903 142 L HN 0.483 nan 8.230 nan 0.000 0.435 143 G N -0.154 108.597 108.800 -0.081 0.000 2.462 143 G HA2 -0.229 3.730 3.960 -0.000 0.000 0.220 143 G HA3 -0.229 3.730 3.960 -0.000 0.000 0.220 143 G C 1.662 176.566 174.900 0.006 0.000 1.121 143 G CA 0.350 45.431 45.100 -0.033 0.000 0.758 143 G HN 0.317 nan 8.290 nan 0.000 0.559 144 R N -0.124 120.394 120.500 0.029 0.000 2.310 144 R HA 0.216 4.556 4.340 -0.000 0.000 0.202 144 R C 1.613 177.955 176.300 0.071 0.000 0.933 144 R CA 0.398 56.530 56.100 0.054 0.000 1.054 144 R CB 0.166 30.509 30.300 0.071 0.000 0.985 144 R HN 0.328 nan 8.270 nan 0.000 0.489 145 G N 1.805 110.649 108.800 0.073 0.000 2.198 145 G HA2 -0.299 3.660 3.960 -0.000 0.000 0.260 145 G HA3 -0.299 3.660 3.960 -0.000 0.000 0.260 145 G C 0.417 175.385 174.900 0.113 0.000 1.025 145 G CA 0.429 45.582 45.100 0.089 0.000 0.769 145 G HN 0.455 nan 8.290 nan 0.000 0.507 146 E N -0.662 119.621 120.200 0.139 0.000 2.385 146 E HA 0.353 4.703 4.350 -0.000 0.000 0.194 146 E C 1.472 178.159 176.600 0.146 0.000 1.013 146 E CA 0.590 57.075 56.400 0.141 0.000 0.866 146 E CB 0.409 30.207 29.700 0.164 0.000 0.832 146 E HN 0.757 nan 8.360 nan 0.000 0.500 147 G N 0.283 109.192 108.800 0.183 0.000 2.608 147 G HA2 0.575 4.534 3.960 -0.000 0.000 0.291 147 G HA3 0.575 4.534 3.960 -0.000 0.000 0.291 147 G C -1.571 173.410 174.900 0.135 0.000 1.425 147 G CA -0.800 44.401 45.100 0.168 0.000 0.787 147 G HN -0.030 nan 8.290 nan 0.000 0.484 148 I N 0.420 121.052 120.570 0.103 0.000 2.498 148 I HA 0.423 4.593 4.170 -0.000 0.000 0.290 148 I C -0.386 175.753 176.117 0.037 0.000 1.032 148 I CA -0.638 60.691 61.300 0.048 0.000 1.073 148 I CB 2.430 40.431 38.000 0.001 0.000 1.251 148 I HN 0.621 nan 8.210 nan 0.000 0.426 149 E N 4.981 125.186 120.200 0.008 0.000 2.221 149 E HA 0.816 5.166 4.350 -0.000 0.000 0.268 149 E C -1.528 175.029 176.600 -0.071 0.000 0.933 149 E CA -0.687 55.681 56.400 -0.053 0.000 0.809 149 E CB 2.252 31.956 29.700 0.006 0.000 1.190 149 E HN 0.707 nan 8.360 nan 0.000 0.406 150 A N 3.276 126.016 122.820 -0.134 0.000 2.435 150 A HA 0.519 4.839 4.320 -0.000 0.000 0.304 150 A C -1.228 176.319 177.584 -0.061 0.000 1.064 150 A CA -0.667 51.324 52.037 -0.077 0.000 0.727 150 A CB 1.736 20.699 19.000 -0.063 0.000 1.284 150 A HN 0.669 nan 8.150 nan 0.000 0.415 151 Q N -0.296 119.509 119.800 0.009 0.000 2.413 151 Q HA 0.785 5.125 4.340 -0.000 0.000 0.276 151 Q C -0.713 175.312 176.000 0.042 0.000 1.099 151 Q CA -0.832 55.009 55.803 0.062 0.000 0.814 151 Q CB 2.645 31.437 28.738 0.090 0.000 1.379 151 Q HN 1.194 nan 8.270 nan 0.000 0.436 152 A N 0.566 123.418 122.820 0.054 0.000 2.606 152 A HA 0.924 5.244 4.320 -0.000 0.000 0.293 152 A C -1.846 175.758 177.584 0.033 0.000 1.082 152 A CA -0.393 51.664 52.037 0.033 0.000 0.685 152 A CB 1.817 20.832 19.000 0.025 0.000 1.284 152 A HN 0.702 nan 8.150 nan 0.000 0.408 153 A N -0.071 122.760 122.820 0.018 0.000 2.449 153 A HA 0.959 5.278 4.320 -0.000 0.000 0.302 153 A C -0.423 177.164 177.584 0.005 0.000 1.048 153 A CA 0.070 52.115 52.037 0.013 0.000 0.708 153 A CB 1.426 20.433 19.000 0.011 0.000 1.274 153 A HN 2.556 nan 8.150 nan 0.000 0.410 154 A N 1.156 123.977 122.820 0.002 0.000 2.422 154 A HA 0.729 5.049 4.320 -0.000 0.000 0.302 154 A C -1.470 176.120 177.584 0.010 0.000 1.041 154 A CA -0.434 51.603 52.037 -0.001 0.000 0.708 154 A CB 1.313 20.302 19.000 -0.018 0.000 1.257 154 A HN 1.702 nan 8.150 nan 0.000 0.414 155 L N 3.313 124.554 121.223 0.030 0.000 2.296 155 L HA 0.782 5.122 4.340 -0.000 0.000 0.286 155 L C -0.210 176.728 176.870 0.113 0.000 1.023 155 L CA -0.300 54.584 54.840 0.073 0.000 0.812 155 L CB 1.651 43.753 42.059 0.071 0.000 1.223 155 L HN 0.983 nan 8.230 nan 0.000 0.421 156 V N 3.207 123.205 119.914 0.139 0.000 3.126 156 V HA 0.877 4.997 4.120 -0.000 0.000 0.314 156 V C -1.286 174.946 176.094 0.230 0.000 1.138 156 V CA -0.800 61.593 62.300 0.154 0.000 1.034 156 V CB 1.919 33.776 31.823 0.057 0.000 1.075 156 V HN 0.650 nan 8.190 nan 0.000 0.442 157 V N 1.415 121.431 119.914 0.170 0.000 2.808 157 V HA 0.657 4.777 4.120 -0.000 0.000 0.308 157 V C -0.124 176.002 176.094 0.053 0.000 1.099 157 V CA -0.557 61.718 62.300 -0.042 0.000 0.920 157 V CB 1.870 33.392 31.823 -0.501 0.000 1.014 157 V HN 1.278 nan 8.190 nan 0.000 0.425 158 R N 0.000 120.484 120.500 -0.027 0.000 2.786 158 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 158 R CA 0.000 55.910 56.100 -0.317 0.000 0.921 158 R CB 0.000 30.011 30.300 -0.482 0.000 0.687 158 R HN 0.000 nan 8.270 nan 0.000 0.535