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 1h05_1_A DATA FIRST_RESID 3 DATA SEQUENCE LIVNVINGPN LGRLGRRXXX XXXGTTHDEL VALIEREAAE LGLKAVVRQS DATA SEQUENCE DSEAQLLDWI HQAADAAEPV ILNAGGLTHT SVALRDACAE LSAPLIEVHI DATA SEQUENCE SNVHAREEFR RHSYLSPIAT GVIVGLGIQG YLLALRYLAE HVGT 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 3 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.872 176.870 0.003 0.000 1.165 3 L CA 0.000 54.842 54.840 0.003 0.000 0.813 3 L CB 0.000 42.060 42.059 0.001 0.000 0.961 4 I N 1.818 122.390 120.570 0.004 0.000 2.395 4 I HA 0.444 4.614 4.170 -0.000 0.000 0.289 4 I C -0.728 175.393 176.117 0.006 0.000 1.023 4 I CA -0.564 60.736 61.300 0.000 0.000 1.350 4 I CB 1.347 39.346 38.000 -0.002 0.000 1.409 4 I HN -0.075 nan 8.210 nan 0.000 0.507 5 V N 6.316 126.231 119.914 0.002 0.000 2.656 5 V HA 0.344 4.464 4.120 -0.000 0.000 0.307 5 V C -0.233 175.856 176.094 -0.009 0.000 1.051 5 V CA -0.940 61.366 62.300 0.009 0.000 0.893 5 V CB 2.026 33.862 31.823 0.022 0.000 0.999 5 V HN 0.631 nan 8.190 nan 0.000 0.426 6 N N 2.642 121.336 118.700 -0.010 0.000 2.426 6 N HA 0.471 5.211 4.740 -0.000 0.000 0.275 6 N C -0.919 174.577 175.510 -0.023 0.000 1.019 6 N CA -0.200 52.827 53.050 -0.039 0.000 0.941 6 N CB 2.250 40.718 38.487 -0.032 0.000 1.123 6 N HN 0.388 nan 8.380 nan 0.000 0.486 7 V N 4.287 124.173 119.914 -0.046 0.000 2.357 7 V HA 0.470 4.590 4.120 -0.000 0.000 0.284 7 V C 0.226 176.303 176.094 -0.029 0.000 1.018 7 V CA -0.590 61.712 62.300 0.004 0.000 0.841 7 V CB 1.036 32.863 31.823 0.007 0.000 0.991 7 V HN 0.492 nan 8.190 nan 0.000 0.437 8 I N 4.992 125.582 120.570 0.033 0.000 2.406 8 I HA 0.489 4.659 4.170 -0.000 0.000 0.290 8 I C -0.469 175.720 176.117 0.120 0.000 0.999 8 I CA -0.453 60.875 61.300 0.046 0.000 1.124 8 I CB 1.900 39.956 38.000 0.093 0.000 1.289 8 I HN 0.506 nan 8.210 nan 0.000 0.441 9 N N 4.126 122.907 118.700 0.134 0.000 2.362 9 N HA 0.505 5.245 4.740 -0.000 0.000 0.298 9 N C 0.008 175.600 175.510 0.135 0.000 1.048 9 N CA -0.253 52.892 53.050 0.157 0.000 0.858 9 N CB 2.426 41.039 38.487 0.211 0.000 1.218 9 N HN 0.766 nan 8.380 nan 0.000 0.488 10 G N 1.086 109.948 108.800 0.103 0.000 2.641 10 G HA2 0.435 4.395 3.960 -0.000 0.000 0.239 10 G HA3 0.435 4.395 3.960 -0.000 0.000 0.239 10 G C -2.615 172.319 174.900 0.057 0.000 1.402 10 G CA -1.071 44.075 45.100 0.077 0.000 1.046 10 G HN 0.285 nan 8.290 nan 0.000 0.565 11 P HA 0.099 nan 4.420 nan 0.000 0.266 11 P C -0.123 177.203 177.300 0.044 0.000 1.195 11 P CA 0.223 63.344 63.100 0.034 0.000 0.768 11 P CB 0.497 32.216 31.700 0.031 0.000 0.838 12 N N 0.202 118.920 118.700 0.030 0.000 2.965 12 N HA -0.170 4.570 4.740 -0.000 0.000 0.232 12 N C 0.677 176.211 175.510 0.040 0.000 0.913 12 N CA 0.809 53.881 53.050 0.036 0.000 0.981 12 N CB -1.740 36.779 38.487 0.052 0.000 1.077 12 N HN 0.364 nan 8.380 nan 0.000 0.589 13 L N 0.443 121.687 121.223 0.037 0.000 2.492 13 L HA 0.124 4.464 4.340 -0.000 0.000 0.223 13 L C 2.342 179.222 176.870 0.016 0.000 1.132 13 L CA 1.094 55.976 54.840 0.070 0.000 0.850 13 L CB -0.109 42.020 42.059 0.117 0.000 0.966 13 L HN 0.300 nan 8.230 nan 0.000 0.454 14 G N -0.400 108.347 108.800 -0.088 0.000 2.509 14 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.218 14 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.218 14 G C 1.560 176.455 174.900 -0.008 0.000 1.124 14 G CA 0.057 45.075 45.100 -0.136 0.000 0.776 14 G HN 0.173 nan 8.290 nan 0.000 0.547 15 R N -0.283 120.230 120.500 0.021 0.000 2.317 15 R HA 0.246 4.586 4.340 -0.000 0.000 0.208 15 R C 0.642 176.973 176.300 0.053 0.000 0.914 15 R CA -0.442 55.678 56.100 0.034 0.000 1.060 15 R CB -0.462 29.857 30.300 0.031 0.000 1.015 15 R HN 0.311 nan 8.270 nan 0.000 0.498 16 L N 0.541 121.811 121.223 0.079 0.000 2.593 16 L HA -0.116 4.223 4.340 -0.000 0.000 0.287 16 L C 1.499 178.402 176.870 0.055 0.000 1.243 16 L CA 1.445 56.331 54.840 0.078 0.000 0.890 16 L CB 0.255 42.374 42.059 0.101 0.000 1.134 16 L HN 0.538 nan 8.230 nan 0.000 0.502 17 G N 2.737 111.563 108.800 0.044 0.000 2.279 17 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.223 17 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.223 17 G C 0.958 175.875 174.900 0.028 0.000 1.015 17 G CA 0.420 45.539 45.100 0.031 0.000 0.621 17 G HN 0.745 nan 8.290 nan 0.000 0.506 18 R N 0.367 120.885 120.500 0.031 0.000 2.435 18 R HA 0.463 4.803 4.340 -0.000 0.000 0.221 18 R C 1.353 177.669 176.300 0.027 0.000 0.885 18 R CA -0.127 55.988 56.100 0.025 0.000 1.018 18 R CB 0.132 30.445 30.300 0.022 0.000 1.259 18 R HN 0.373 nan 8.270 nan 0.000 0.597 27 T N 2.768 117.328 114.554 0.010 0.000 2.870 27 T HA 0.466 4.816 4.350 -0.000 0.000 0.300 27 T C 0.943 175.643 174.700 0.000 0.000 0.989 27 T CA 0.749 62.847 62.100 -0.003 0.000 1.139 27 T CB 1.326 70.187 68.868 -0.011 0.000 0.920 27 T HN 0.470 nan 8.240 nan 0.000 0.537 28 T N 0.223 114.774 114.554 -0.004 0.000 2.847 28 T HA 0.199 4.548 4.350 -0.000 0.000 0.279 28 T C 1.293 175.990 174.700 -0.005 0.000 0.984 28 T CA -0.739 61.370 62.100 0.016 0.000 0.988 28 T CB 0.804 69.683 68.868 0.019 0.000 1.040 28 T HN 0.664 nan 8.240 nan 0.000 0.528 29 H N 0.491 119.542 119.070 -0.032 0.000 2.353 29 H HA -0.107 4.449 4.556 -0.000 0.000 0.300 29 H C 1.260 176.549 175.328 -0.064 0.000 1.090 29 H CA 2.256 58.272 56.048 -0.054 0.000 1.327 29 H CB -0.174 29.564 29.762 -0.040 0.000 1.383 29 H HN 0.679 nan 8.280 nan 0.000 0.508 30 D N 0.570 120.983 120.400 0.022 0.000 2.123 30 D HA -0.135 4.505 4.640 -0.000 0.000 0.196 30 D C 2.215 178.461 176.300 -0.090 0.000 0.992 30 D CA 0.856 54.841 54.000 -0.025 0.000 0.833 30 D CB -0.151 40.655 40.800 0.009 0.000 0.954 30 D HN 0.488 nan 8.370 nan 0.000 0.455 31 E N 0.159 120.311 120.200 -0.079 0.000 2.110 31 E HA -0.142 4.208 4.350 -0.000 0.000 0.193 31 E C 2.227 178.744 176.600 -0.137 0.000 0.988 31 E CA 0.205 56.554 56.400 -0.085 0.000 0.804 31 E CB -0.277 29.389 29.700 -0.056 0.000 0.745 31 E HN 0.237 nan 8.360 nan 0.000 0.458 32 L N 0.924 122.017 121.223 -0.216 0.000 2.012 32 L HA -0.169 4.171 4.340 -0.000 0.000 0.210 32 L C 2.322 178.996 176.870 -0.328 0.000 1.073 32 L CA 1.365 56.020 54.840 -0.310 0.000 0.748 32 L CB -0.573 41.207 42.059 -0.464 0.000 0.891 32 L HN -0.118 nan 8.230 nan 0.000 0.431 33 V N 0.310 120.013 119.914 -0.350 0.000 2.255 33 V HA -0.353 3.767 4.120 -0.000 0.000 0.247 33 V C 2.843 178.841 176.094 -0.160 0.000 1.051 33 V CA 1.896 64.044 62.300 -0.253 0.000 1.018 33 V CB -1.534 30.178 31.823 -0.186 0.000 0.641 33 V HN 0.647 nan 8.190 nan 0.000 0.445 34 A N -0.300 122.446 122.820 -0.123 0.000 1.908 34 A HA -0.201 4.119 4.320 -0.000 0.000 0.218 34 A C 2.216 179.754 177.584 -0.076 0.000 1.181 34 A CA 2.093 54.080 52.037 -0.083 0.000 0.627 34 A CB -0.606 18.356 19.000 -0.064 0.000 0.818 34 A HN 0.526 nan 8.150 nan 0.000 0.445 35 L N -0.747 120.422 121.223 -0.090 0.000 2.046 35 L HA -0.178 4.162 4.340 -0.000 0.000 0.208 35 L C 2.497 179.328 176.870 -0.064 0.000 1.077 35 L CA 1.332 56.131 54.840 -0.070 0.000 0.747 35 L CB -0.524 41.495 42.059 -0.068 0.000 0.896 35 L HN 0.370 nan 8.230 nan 0.000 0.432 36 I N -0.344 120.166 120.570 -0.100 0.000 2.226 36 I HA -0.268 3.902 4.170 -0.000 0.000 0.245 36 I C 2.428 178.511 176.117 -0.056 0.000 1.100 36 I CA 1.390 62.642 61.300 -0.080 0.000 1.374 36 I CB -0.268 37.651 38.000 -0.135 0.000 1.057 36 I HN 0.280 nan 8.210 nan 0.000 0.413 37 E N 0.277 120.436 120.200 -0.068 0.000 2.150 37 E HA -0.233 4.117 4.350 -0.000 0.000 0.193 37 E C 2.246 178.825 176.600 -0.035 0.000 0.985 37 E CA 0.674 57.044 56.400 -0.050 0.000 0.814 37 E CB -0.062 29.605 29.700 -0.055 0.000 0.752 37 E HN 0.348 nan 8.360 nan 0.000 0.466 38 R N 1.130 121.610 120.500 -0.033 0.000 2.075 38 R HA -0.180 4.160 4.340 -0.000 0.000 0.232 38 R C 2.141 178.432 176.300 -0.015 0.000 1.126 38 R CA 1.581 57.668 56.100 -0.022 0.000 0.963 38 R CB 0.024 30.310 30.300 -0.023 0.000 0.858 38 R HN -0.029 nan 8.270 nan 0.000 0.435 39 E N 0.428 120.620 120.200 -0.013 0.000 2.051 39 E HA -0.137 4.213 4.350 -0.000 0.000 0.192 39 E C 1.738 178.339 176.600 0.001 0.000 0.991 39 E CA 1.778 58.177 56.400 -0.001 0.000 0.799 39 E CB -0.230 29.475 29.700 0.008 0.000 0.748 39 E HN 0.451 nan 8.360 nan 0.000 0.449 40 A N 0.680 123.498 122.820 -0.003 0.000 1.933 40 A HA -0.096 4.224 4.320 -0.000 0.000 0.218 40 A C 2.416 179.998 177.584 -0.004 0.000 1.175 40 A CA 2.104 54.140 52.037 -0.001 0.000 0.628 40 A CB -0.998 17.997 19.000 -0.008 0.000 0.814 40 A HN 0.391 nan 8.150 nan 0.000 0.444 41 A N -0.203 122.612 122.820 -0.009 0.000 1.930 41 A HA -0.153 4.167 4.320 -0.000 0.000 0.217 41 A C 1.877 179.458 177.584 -0.006 0.000 1.175 41 A CA 1.548 53.580 52.037 -0.009 0.000 0.627 41 A CB -0.522 18.471 19.000 -0.012 0.000 0.815 41 A HN 0.636 nan 8.150 nan 0.000 0.443 42 E N -0.277 119.920 120.200 -0.004 0.000 2.153 42 E HA -0.128 4.222 4.350 -0.000 0.000 0.194 42 E C 1.527 178.127 176.600 -0.000 0.000 0.988 42 E CA 0.985 57.384 56.400 -0.002 0.000 0.811 42 E CB -0.235 29.464 29.700 -0.001 0.000 0.746 42 E HN 0.622 nan 8.360 nan 0.000 0.466 43 L N -0.620 120.604 121.223 0.002 0.000 2.558 43 L HA 0.121 4.460 4.340 -0.000 0.000 0.225 43 L C 1.344 178.214 176.870 -0.001 0.000 1.128 43 L CA 0.349 55.191 54.840 0.003 0.000 0.868 43 L CB 0.117 42.183 42.059 0.011 0.000 1.006 43 L HN 0.285 nan 8.230 nan 0.000 0.454 44 G N 0.357 109.156 108.800 -0.003 0.000 2.136 44 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.242 44 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.242 44 G C 0.087 174.985 174.900 -0.003 0.000 0.989 44 G CA 0.034 45.131 45.100 -0.004 0.000 0.682 44 G HN 0.223 nan 8.290 nan 0.000 0.522 45 L N -1.015 120.207 121.223 -0.001 0.000 2.335 45 L HA 0.752 5.092 4.340 -0.000 0.000 0.268 45 L C 0.552 177.419 176.870 -0.005 0.000 1.016 45 L CA -1.124 53.715 54.840 -0.000 0.000 0.805 45 L CB 1.610 43.673 42.059 0.006 0.000 1.311 45 L HN 0.074 nan 8.230 nan 0.000 0.456 46 K N 0.884 121.280 120.400 -0.007 0.000 2.483 46 K HA 0.633 4.953 4.320 -0.000 0.000 0.256 46 K C -1.211 175.377 176.600 -0.019 0.000 0.961 46 K CA -0.441 55.837 56.287 -0.014 0.000 0.873 46 K CB 1.599 34.090 32.500 -0.015 0.000 1.107 46 K HN 0.653 nan 8.250 nan 0.000 0.432 47 A N 3.414 126.218 122.820 -0.027 0.000 2.301 47 A HA 0.484 4.804 4.320 -0.000 0.000 0.298 47 A C -0.722 176.828 177.584 -0.058 0.000 1.185 47 A CA -0.622 51.393 52.037 -0.036 0.000 0.830 47 A CB 1.074 20.051 19.000 -0.038 0.000 1.112 47 A HN 0.463 nan 8.150 nan 0.000 0.508 48 V N 4.079 123.949 119.914 -0.074 0.000 2.334 48 V HA 0.329 4.449 4.120 -0.000 0.000 0.281 48 V C -0.302 175.701 176.094 -0.152 0.000 1.016 48 V CA -0.397 61.836 62.300 -0.112 0.000 0.832 48 V CB 1.155 32.908 31.823 -0.117 0.000 0.999 48 V HN 0.624 nan 8.190 nan 0.000 0.439 49 V N 6.422 126.242 119.914 -0.158 0.000 2.398 49 V HA 0.677 4.797 4.120 -0.000 0.000 0.286 49 V C 0.035 175.996 176.094 -0.222 0.000 1.026 49 V CA -0.710 61.491 62.300 -0.166 0.000 0.868 49 V CB 1.610 33.348 31.823 -0.142 0.000 0.982 49 V HN 0.744 nan 8.190 nan 0.000 0.443 50 R N 3.331 123.645 120.500 -0.309 0.000 2.725 50 R HA 0.597 4.937 4.340 -0.000 0.000 0.277 50 R C -1.259 174.909 176.300 -0.221 0.000 0.987 50 R CA -0.742 55.035 56.100 -0.540 0.000 0.901 50 R CB 2.537 31.918 30.300 -1.532 0.000 1.207 50 R HN 0.701 nan 8.270 nan 0.000 0.463 51 Q N 1.145 120.913 119.800 -0.055 0.000 2.331 51 Q HA 0.506 4.846 4.340 -0.000 0.000 0.272 51 Q C -1.578 174.566 176.000 0.240 0.000 1.062 51 Q CA -0.210 55.626 55.803 0.055 0.000 0.806 51 Q CB 2.587 31.145 28.738 -0.300 0.000 1.312 51 Q HN 0.634 nan 8.270 nan 0.000 0.431 52 S N 2.190 118.032 115.700 0.238 0.000 2.537 52 S HA 0.366 4.836 4.470 -0.000 0.000 0.270 52 S C -0.792 173.830 174.600 0.036 0.000 1.142 52 S CA -0.450 57.822 58.200 0.120 0.000 0.870 52 S CB 1.117 64.327 63.200 0.017 0.000 1.112 52 S HN 0.590 nan 8.310 nan 0.000 0.466 53 D N 1.573 121.973 120.400 -0.001 0.000 2.340 53 D HA 0.145 4.785 4.640 -0.000 0.000 0.220 53 D C 0.277 176.559 176.300 -0.030 0.000 1.039 53 D CA 0.530 54.524 54.000 -0.010 0.000 0.866 53 D CB 0.452 41.245 40.800 -0.010 0.000 0.913 53 D HN 0.298 nan 8.370 nan 0.000 0.523 54 S N 0.434 116.097 115.700 -0.062 0.000 2.422 54 S HA 0.087 4.557 4.470 -0.000 0.000 0.298 54 S C 1.121 175.652 174.600 -0.115 0.000 1.118 54 S CA -0.638 57.506 58.200 -0.093 0.000 1.083 54 S CB 1.573 64.694 63.200 -0.131 0.000 0.971 54 S HN 0.066 nan 8.310 nan 0.000 0.478 55 E N 4.777 124.925 120.200 -0.088 0.000 2.058 55 E HA -0.179 4.171 4.350 -0.000 0.000 0.194 55 E C 1.940 178.456 176.600 -0.139 0.000 0.997 55 E CA 1.546 57.892 56.400 -0.091 0.000 0.801 55 E CB -0.286 29.377 29.700 -0.063 0.000 0.746 55 E HN 0.854 nan 8.360 nan 0.000 0.450 56 A N 0.557 123.293 122.820 -0.140 0.000 1.933 56 A HA -0.256 4.064 4.320 -0.000 0.000 0.218 56 A C 2.129 179.551 177.584 -0.270 0.000 1.175 56 A CA 1.809 53.751 52.037 -0.160 0.000 0.628 56 A CB -0.619 18.309 19.000 -0.120 0.000 0.814 56 A HN 0.339 nan 8.150 nan 0.000 0.444 57 Q N -0.009 119.584 119.800 -0.345 0.000 2.119 57 Q HA -0.031 4.309 4.340 -0.000 0.000 0.201 57 Q C 1.808 177.345 176.000 -0.773 0.000 0.972 57 Q CA 1.563 56.992 55.803 -0.623 0.000 0.847 57 Q CB -0.534 27.766 28.738 -0.731 0.000 0.903 57 Q HN 0.659 nan 8.270 nan 0.000 0.433 58 L N -0.345 120.627 121.223 -0.419 0.000 2.046 58 L HA -0.195 4.145 4.340 -0.000 0.000 0.208 58 L C 2.329 179.079 176.870 -0.200 0.000 1.077 58 L CA 1.056 55.795 54.840 -0.168 0.000 0.747 58 L CB -0.649 41.389 42.059 -0.036 0.000 0.896 58 L HN 0.247 nan 8.230 nan 0.000 0.432 59 L N -0.234 120.812 121.223 -0.295 0.000 2.043 59 L HA -0.286 4.054 4.340 -0.000 0.000 0.212 59 L C 2.258 178.617 176.870 -0.851 0.000 1.075 59 L CA 1.709 56.249 54.840 -0.499 0.000 0.752 59 L CB -0.666 41.160 42.059 -0.390 0.000 0.891 59 L HN 0.312 nan 8.230 nan 0.000 0.432 60 D N -0.857 119.213 120.400 -0.550 0.000 2.117 60 D HA -0.213 4.427 4.640 -0.000 0.000 0.197 60 D C 1.999 178.230 176.300 -0.115 0.000 0.987 60 D CA 1.080 54.880 54.000 -0.332 0.000 0.829 60 D CB -0.000 40.643 40.800 -0.262 0.000 0.961 60 D HN 0.213 nan 8.370 nan 0.000 0.460 61 W N 0.595 121.822 121.300 -0.121 0.000 2.388 61 W HA -0.026 4.634 4.660 -0.000 0.000 0.294 61 W C 2.062 178.549 176.519 -0.054 0.000 1.212 61 W CA 0.093 57.403 57.345 -0.059 0.000 1.271 61 W CB -0.793 28.641 29.460 -0.043 0.000 1.126 61 W HN 0.119 nan 8.180 nan 0.000 0.535 62 I N -0.398 120.231 120.570 0.099 0.000 2.226 62 I HA -0.273 3.897 4.170 -0.000 0.000 0.245 62 I C 2.029 178.217 176.117 0.118 0.000 1.100 62 I CA 1.579 62.917 61.300 0.063 0.000 1.374 62 I CB -1.597 36.404 38.000 0.002 0.000 1.057 62 I HN 0.166 nan 8.210 nan 0.000 0.413 63 H N 0.422 119.535 119.070 0.072 0.000 2.353 63 H HA -0.169 4.387 4.556 -0.000 0.000 0.300 63 H C 2.291 177.656 175.328 0.063 0.000 1.090 63 H CA 1.104 57.182 56.048 0.050 0.000 1.327 63 H CB 0.014 29.793 29.762 0.029 0.000 1.383 63 H HN 0.428 nan 8.280 nan 0.000 0.508 64 Q N 0.409 120.337 119.800 0.213 0.000 2.124 64 Q HA -0.115 4.224 4.340 -0.000 0.000 0.202 64 Q C 2.666 178.736 176.000 0.117 0.000 0.977 64 Q CA 0.994 56.891 55.803 0.156 0.000 0.850 64 Q CB -0.041 28.799 28.738 0.170 0.000 0.901 64 Q HN 0.486 nan 8.270 nan 0.000 0.429 65 A N 1.096 123.985 122.820 0.115 0.000 1.930 65 A HA -0.094 4.226 4.320 -0.000 0.000 0.217 65 A C 2.294 179.924 177.584 0.076 0.000 1.175 65 A CA 1.445 53.532 52.037 0.083 0.000 0.627 65 A CB -0.700 18.345 19.000 0.076 0.000 0.815 65 A HN 0.391 nan 8.150 nan 0.000 0.443 66 A N 0.280 123.156 122.820 0.093 0.000 1.865 66 A HA -0.215 4.105 4.320 -0.000 0.000 0.217 66 A C 1.791 179.412 177.584 0.063 0.000 1.191 66 A CA 1.931 54.016 52.037 0.080 0.000 0.623 66 A CB -0.645 18.411 19.000 0.095 0.000 0.826 66 A HN 0.449 nan 8.150 nan 0.000 0.444 67 D N -0.179 120.263 120.400 0.069 0.000 2.144 67 D HA -0.016 4.624 4.640 -0.000 0.000 0.199 67 D C 1.960 178.287 176.300 0.044 0.000 0.984 67 D CA 1.518 55.548 54.000 0.050 0.000 0.834 67 D CB -0.261 40.571 40.800 0.052 0.000 0.955 67 D HN 0.451 nan 8.370 nan 0.000 0.465 68 A N 0.046 122.895 122.820 0.048 0.000 2.195 68 A HA 0.468 4.788 4.320 -0.000 0.000 0.210 68 A C 1.297 178.902 177.584 0.035 0.000 1.165 68 A CA 0.972 53.032 52.037 0.039 0.000 0.806 68 A CB 0.014 19.038 19.000 0.040 0.000 0.847 68 A HN 0.211 nan 8.150 nan 0.000 0.482 69 A N -0.137 122.706 122.820 0.039 0.000 2.791 69 A HA -0.176 4.144 4.320 -0.000 0.000 0.292 69 A C -0.084 177.522 177.584 0.037 0.000 1.487 69 A CA 1.206 53.265 52.037 0.037 0.000 0.760 69 A CB -2.321 16.698 19.000 0.031 0.000 1.031 69 A HN 0.655 nan 8.150 nan 0.000 0.503 70 E N 0.263 120.487 120.200 0.039 0.000 2.204 70 E HA 0.529 4.879 4.350 -0.000 0.000 0.276 70 E C -2.391 174.234 176.600 0.041 0.000 0.974 70 E CA -2.310 54.111 56.400 0.035 0.000 0.815 70 E CB 1.125 30.842 29.700 0.029 0.000 1.119 70 E HN 0.366 nan 8.360 nan 0.000 0.393 71 P HA 0.016 nan 4.420 nan 0.000 0.270 71 P C -0.837 176.488 177.300 0.042 0.000 1.223 71 P CA -0.156 62.974 63.100 0.050 0.000 0.785 71 P CB 0.559 32.295 31.700 0.061 0.000 0.923 72 V N 2.472 122.412 119.914 0.043 0.000 2.709 72 V HA 0.402 4.522 4.120 -0.000 0.000 0.308 72 V C 0.098 176.211 176.094 0.031 0.000 1.062 72 V CA -0.494 61.828 62.300 0.036 0.000 0.901 72 V CB 1.875 33.721 31.823 0.040 0.000 1.003 72 V HN 0.345 nan 8.190 nan 0.000 0.425 73 I N 5.460 126.051 120.570 0.036 0.000 2.355 73 I HA 0.476 4.646 4.170 -0.000 0.000 0.288 73 I C -0.996 175.145 176.117 0.039 0.000 0.999 73 I CA -0.528 60.791 61.300 0.031 0.000 1.163 73 I CB 1.601 39.644 38.000 0.073 0.000 1.316 73 I HN 0.368 nan 8.210 nan 0.000 0.454 74 L N 7.584 128.802 121.223 -0.009 0.000 2.356 74 L HA 0.548 4.888 4.340 -0.000 0.000 0.277 74 L C -0.847 175.972 176.870 -0.084 0.000 0.996 74 L CA -0.197 54.641 54.840 -0.004 0.000 0.822 74 L CB 1.575 43.631 42.059 -0.005 0.000 1.256 74 L HN 0.456 nan 8.230 nan 0.000 0.413 75 N N 3.779 122.457 118.700 -0.037 0.000 2.626 75 N HA 0.472 5.211 4.740 -0.000 0.000 0.242 75 N C -0.020 175.464 175.510 -0.043 0.000 1.005 75 N CA 0.168 53.144 53.050 -0.123 0.000 0.905 75 N CB 1.722 40.192 38.487 -0.029 0.000 1.128 75 N HN 0.738 nan 8.380 nan 0.000 0.512 76 A N 2.165 124.929 122.820 -0.093 0.000 2.307 76 A HA 0.464 4.784 4.320 -0.000 0.000 0.218 76 A C 1.329 178.922 177.584 0.014 0.000 1.228 76 A CA 0.431 52.459 52.037 -0.016 0.000 0.857 76 A CB -0.858 18.132 19.000 -0.017 0.000 0.897 76 A HN 0.902 nan 8.150 nan 0.000 0.495 77 G N -0.402 108.414 108.800 0.027 0.000 2.594 77 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.297 77 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.297 77 G C 1.300 176.271 174.900 0.119 0.000 1.273 77 G CA 0.199 45.358 45.100 0.099 0.000 0.974 77 G HN 1.278 nan 8.290 nan 0.000 0.552 78 G N -0.453 108.437 108.800 0.149 0.000 2.479 78 G HA2 0.081 4.041 3.960 -0.000 0.000 0.220 78 G HA3 0.081 4.041 3.960 -0.000 0.000 0.220 78 G C 1.844 176.825 174.900 0.136 0.000 1.115 78 G CA 1.333 46.563 45.100 0.217 0.000 0.757 78 G HN 0.760 nan 8.290 nan 0.000 0.560 79 L N 0.613 121.873 121.223 0.061 0.000 2.275 79 L HA -0.061 4.279 4.340 -0.000 0.000 0.215 79 L C 3.000 179.878 176.870 0.012 0.000 1.119 79 L CA 1.061 55.924 54.840 0.037 0.000 0.790 79 L CB -0.842 41.227 42.059 0.017 0.000 0.919 79 L HN 0.124 nan 8.230 nan 0.000 0.443 80 T N -1.375 113.128 114.554 -0.085 0.000 2.685 80 T HA -0.230 4.120 4.350 -0.000 0.000 0.268 80 T C 1.655 176.278 174.700 -0.129 0.000 1.034 80 T CA 1.614 63.611 62.100 -0.171 0.000 1.149 80 T CB -0.356 68.299 68.868 -0.356 0.000 0.860 80 T HN 0.434 nan 8.240 nan 0.000 0.449 81 H N 0.313 119.520 119.070 0.228 0.000 2.535 81 H HA 0.163 4.719 4.556 -0.000 0.000 0.273 81 H C 2.415 177.953 175.328 0.350 0.000 0.983 81 H CA 1.609 57.800 56.048 0.238 0.000 1.238 81 H CB -0.085 29.807 29.762 0.216 0.000 1.412 81 H HN 0.601 nan 8.280 nan 0.000 0.562 82 T N -3.795 110.975 114.554 0.361 0.000 2.966 82 T HA 0.118 4.468 4.350 -0.000 0.000 0.254 82 T C 0.877 175.603 174.700 0.042 0.000 0.961 82 T CA -0.179 62.080 62.100 0.265 0.000 0.915 82 T CB 0.116 69.067 68.868 0.139 0.000 1.186 82 T HN 0.047 nan 8.240 nan 0.000 0.505 83 S N 1.274 116.948 115.700 -0.044 0.000 2.423 83 S HA 0.499 4.969 4.470 -0.000 0.000 0.317 83 S C 1.119 175.512 174.600 -0.346 0.000 1.065 83 S CA -0.631 57.463 58.200 -0.177 0.000 1.111 83 S CB 0.830 63.987 63.200 -0.072 0.000 0.968 83 S HN 0.210 nan 8.310 nan 0.000 0.474 84 V N 5.652 125.279 119.914 -0.479 0.000 2.453 84 V HA -0.095 4.025 4.120 -0.000 0.000 0.247 84 V C 2.724 178.705 176.094 -0.188 0.000 1.048 84 V CA 2.107 64.148 62.300 -0.432 0.000 1.049 84 V CB -1.148 30.453 31.823 -0.370 0.000 0.672 84 V HN 0.926 nan 8.190 nan 0.000 0.457 85 A N -0.072 122.669 122.820 -0.133 0.000 1.940 85 A HA -0.214 4.106 4.320 -0.000 0.000 0.219 85 A C 2.160 179.721 177.584 -0.038 0.000 1.176 85 A CA 2.114 54.114 52.037 -0.062 0.000 0.631 85 A CB -0.520 18.451 19.000 -0.048 0.000 0.814 85 A HN 0.446 nan 8.150 nan 0.000 0.446 86 L N -0.089 121.101 121.223 -0.054 0.000 2.027 86 L HA -0.101 4.239 4.340 -0.000 0.000 0.206 86 L C 2.451 179.317 176.870 -0.007 0.000 1.074 86 L CA 2.348 57.170 54.840 -0.030 0.000 0.745 86 L CB -0.742 41.301 42.059 -0.028 0.000 0.898 86 L HN 0.499 nan 8.230 nan 0.000 0.433 87 R N -0.385 120.105 120.500 -0.016 0.000 2.133 87 R HA -0.244 4.096 4.340 -0.000 0.000 0.245 87 R C 1.874 178.189 176.300 0.024 0.000 1.137 87 R CA 2.383 58.494 56.100 0.018 0.000 0.947 87 R CB -0.579 29.738 30.300 0.028 0.000 0.865 87 R HN 0.439 nan 8.270 nan 0.000 0.437 88 D N -0.033 120.371 120.400 0.007 0.000 2.144 88 D HA -0.119 4.521 4.640 -0.000 0.000 0.199 88 D C 1.746 178.076 176.300 0.050 0.000 0.984 88 D CA 1.489 55.503 54.000 0.023 0.000 0.834 88 D CB -0.304 40.501 40.800 0.009 0.000 0.955 88 D HN 0.449 nan 8.370 nan 0.000 0.465 89 A N 0.294 123.155 122.820 0.067 0.000 1.873 89 A HA -0.176 4.144 4.320 -0.000 0.000 0.215 89 A C 2.493 180.132 177.584 0.092 0.000 1.186 89 A CA 1.257 53.367 52.037 0.121 0.000 0.616 89 A CB -0.930 18.135 19.000 0.108 0.000 0.823 89 A HN 0.355 nan 8.150 nan 0.000 0.442 90 C N -0.837 118.499 119.300 0.059 0.000 2.422 90 C HA 0.077 4.537 4.460 -0.000 0.000 0.279 90 C C 3.213 178.234 174.990 0.052 0.000 1.305 90 C CA 0.600 59.649 59.018 0.053 0.000 1.757 90 C CB -1.379 26.386 27.740 0.041 0.000 1.962 90 C HN 0.692 nan 8.230 nan 0.000 0.499 91 A N 0.179 123.028 122.820 0.049 0.000 2.070 91 A HA -0.177 4.143 4.320 -0.000 0.000 0.220 91 A C 2.035 179.645 177.584 0.043 0.000 1.159 91 A CA 1.302 53.365 52.037 0.044 0.000 0.656 91 A CB -0.497 18.526 19.000 0.040 0.000 0.800 91 A HN 0.717 nan 8.150 nan 0.000 0.453 92 E N -0.521 119.710 120.200 0.051 0.000 2.358 92 E HA 0.034 4.384 4.350 -0.000 0.000 0.195 92 E C -0.207 176.423 176.600 0.051 0.000 1.010 92 E CA -0.190 56.240 56.400 0.049 0.000 0.856 92 E CB -0.130 29.605 29.700 0.058 0.000 0.795 92 E HN 0.594 nan 8.360 nan 0.000 0.504 93 L N 1.243 122.498 121.223 0.055 0.000 2.453 93 L HA -0.027 4.313 4.340 -0.000 0.000 0.272 93 L C 1.641 178.537 176.870 0.045 0.000 1.182 93 L CA -0.143 54.728 54.840 0.053 0.000 0.858 93 L CB 0.944 43.035 42.059 0.052 0.000 1.120 93 L HN 0.058 nan 8.230 nan 0.000 0.474 94 S N 1.229 116.955 115.700 0.043 0.000 2.483 94 S HA 0.190 4.660 4.470 -0.000 0.000 0.221 94 S C 0.832 175.458 174.600 0.044 0.000 1.030 94 S CA 0.095 58.319 58.200 0.040 0.000 0.925 94 S CB 0.244 63.465 63.200 0.036 0.000 0.795 94 S HN 0.657 nan 8.310 nan 0.000 0.511 95 A N 2.626 125.474 122.820 0.047 0.000 2.259 95 A HA 0.687 5.007 4.320 -0.000 0.000 0.278 95 A C -2.605 175.014 177.584 0.059 0.000 1.107 95 A CA -1.652 50.417 52.037 0.053 0.000 0.828 95 A CB -0.678 18.352 19.000 0.050 0.000 1.111 95 A HN 0.322 nan 8.150 nan 0.000 0.498 96 P HA 0.332 nan 4.420 nan 0.000 0.268 96 P C -1.041 176.292 177.300 0.054 0.000 1.205 96 P CA 0.024 63.172 63.100 0.080 0.000 0.771 96 P CB 0.404 32.192 31.700 0.147 0.000 0.858 97 L N 4.509 125.748 121.223 0.026 0.000 2.349 97 L HA 0.477 4.817 4.340 -0.000 0.000 0.278 97 L C -1.372 175.480 176.870 -0.031 0.000 0.996 97 L CA -0.366 54.479 54.840 0.009 0.000 0.825 97 L CB 0.816 42.883 42.059 0.013 0.000 1.243 97 L HN 0.127 nan 8.230 nan 0.000 0.412 98 I N 4.150 124.693 120.570 -0.044 0.000 2.355 98 I HA 0.382 4.552 4.170 -0.000 0.000 0.288 98 I C 0.163 176.224 176.117 -0.093 0.000 0.999 98 I CA -0.428 60.814 61.300 -0.097 0.000 1.163 98 I CB 1.257 39.188 38.000 -0.116 0.000 1.316 98 I HN 0.718 nan 8.210 nan 0.000 0.454 99 E N 5.749 125.892 120.200 -0.095 0.000 2.289 99 E HA 0.463 4.813 4.350 -0.000 0.000 0.278 99 E C -1.410 175.086 176.600 -0.173 0.000 1.032 99 E CA -0.287 56.046 56.400 -0.112 0.000 0.854 99 E CB 1.291 30.967 29.700 -0.040 0.000 1.046 99 E HN 0.421 nan 8.360 nan 0.000 0.409 100 V N 5.459 125.185 119.914 -0.313 0.000 2.656 100 V HA 0.330 4.450 4.120 -0.000 0.000 0.307 100 V C -0.688 175.072 176.094 -0.556 0.000 1.051 100 V CA -0.790 61.274 62.300 -0.393 0.000 0.893 100 V CB 1.961 33.404 31.823 -0.634 0.000 0.999 100 V HN 0.715 nan 8.190 nan 0.000 0.426 101 H N 4.203 123.170 119.070 -0.171 0.000 2.589 101 H HA 0.488 5.044 4.556 -0.000 0.000 0.351 101 H C 0.582 175.851 175.328 -0.098 0.000 1.074 101 H CA -0.505 55.481 56.048 -0.103 0.000 1.203 101 H CB 2.716 32.437 29.762 -0.069 0.000 1.558 101 H HN 0.487 nan 8.280 nan 0.000 0.522 102 I N 1.151 121.749 120.570 0.047 0.000 2.233 102 I HA -0.172 3.998 4.170 -0.000 0.000 0.243 102 I C 1.347 177.495 176.117 0.053 0.000 1.093 102 I CA 0.887 62.219 61.300 0.054 0.000 1.380 102 I CB 0.080 38.146 38.000 0.110 0.000 1.067 102 I HN 0.418 nan 8.210 nan 0.000 0.413 103 S N 0.797 116.534 115.700 0.061 0.000 2.669 103 S HA 0.163 4.633 4.470 -0.000 0.000 0.270 103 S C 0.131 174.731 174.600 0.000 0.000 1.225 103 S CA -0.747 57.468 58.200 0.026 0.000 0.991 103 S CB 1.085 64.293 63.200 0.014 0.000 0.987 103 S HN 0.197 nan 8.310 nan 0.000 0.552 104 N N 1.286 119.972 118.700 -0.024 0.000 2.415 104 N HA 0.068 4.808 4.740 -0.000 0.000 0.250 104 N C 1.096 176.519 175.510 -0.146 0.000 1.127 104 N CA -0.321 52.700 53.050 -0.049 0.000 0.945 104 N CB 0.556 39.037 38.487 -0.011 0.000 1.196 104 N HN 0.661 nan 8.380 nan 0.000 0.499 105 V N 1.570 121.306 119.914 -0.296 0.000 3.078 105 V HA -0.059 4.061 4.120 -0.000 0.000 0.265 105 V C 1.262 177.012 176.094 -0.572 0.000 1.122 105 V CA 1.143 63.170 62.300 -0.456 0.000 1.141 105 V CB -0.815 30.627 31.823 -0.636 0.000 0.735 105 V HN 0.592 nan 8.190 nan 0.000 0.498 106 H N 0.776 119.748 119.070 -0.164 0.000 2.539 106 H HA 0.471 5.027 4.556 -0.000 0.000 0.267 106 H C 1.944 177.190 175.328 -0.138 0.000 0.982 106 H CA 0.904 56.855 56.048 -0.162 0.000 1.146 106 H CB 0.473 30.159 29.762 -0.126 0.000 1.382 106 H HN 0.607 nan 8.280 nan 0.000 0.577 107 A N 0.642 123.427 122.820 -0.059 0.000 2.423 107 A HA 0.213 4.533 4.320 -0.000 0.000 0.246 107 A C 1.318 178.842 177.584 -0.100 0.000 1.278 107 A CA -0.234 51.767 52.037 -0.059 0.000 0.903 107 A CB 0.265 19.242 19.000 -0.038 0.000 0.997 107 A HN 0.158 nan 8.150 nan 0.000 0.510 108 R N -0.312 120.090 120.500 -0.163 0.000 3.237 108 R HA 0.443 4.783 4.340 -0.000 0.000 0.193 108 R C -0.722 175.421 176.300 -0.262 0.000 1.551 108 R CA -0.895 55.085 56.100 -0.200 0.000 0.855 108 R CB -0.054 30.108 30.300 -0.230 0.000 2.062 108 R HN 0.228 nan 8.270 nan 0.000 0.507 109 E N 1.557 121.512 120.200 -0.408 0.000 2.415 109 E HA -0.094 4.256 4.350 -0.000 0.000 0.262 109 E C 0.484 176.771 176.600 -0.523 0.000 1.038 109 E CA 0.174 56.261 56.400 -0.522 0.000 0.921 109 E CB 0.616 29.771 29.700 -0.910 0.000 0.950 109 E HN 0.410 nan 8.360 nan 0.000 0.438 110 E N 2.132 122.149 120.200 -0.305 0.000 2.130 110 E HA -0.245 4.105 4.350 -0.000 0.000 0.196 110 E C 1.362 177.889 176.600 -0.122 0.000 0.998 110 E CA 1.659 57.968 56.400 -0.151 0.000 0.806 110 E CB -0.277 29.423 29.700 0.001 0.000 0.738 110 E HN 0.678 nan 8.360 nan 0.000 0.459 111 F N -0.236 119.695 119.950 -0.032 0.000 2.333 111 F HA 0.058 4.585 4.527 -0.000 0.000 0.300 111 F C 1.707 177.373 175.800 -0.224 0.000 1.083 111 F CA 0.838 58.830 58.000 -0.014 0.000 1.395 111 F CB -0.483 38.498 39.000 -0.033 0.000 1.056 111 F HN -0.107 nan 8.300 nan 0.000 0.529 112 R N 0.658 120.760 120.500 -0.663 0.000 2.299 112 R HA 0.148 4.488 4.340 -0.000 0.000 0.197 112 R C 1.471 177.467 176.300 -0.506 0.000 0.971 112 R CA 0.212 55.823 56.100 -0.815 0.000 1.030 112 R CB -0.208 29.640 30.300 -0.754 0.000 0.932 112 R HN 0.381 nan 8.270 nan 0.000 0.477 113 R N 0.335 120.529 120.500 -0.511 0.000 2.310 113 R HA 0.075 4.415 4.340 -0.000 0.000 0.202 113 R C -0.163 175.684 176.300 -0.756 0.000 0.933 113 R CA 0.380 56.149 56.100 -0.551 0.000 1.054 113 R CB 0.173 30.209 30.300 -0.440 0.000 0.985 113 R HN 0.251 nan 8.270 nan 0.000 0.489 114 H N -0.280 118.813 119.070 0.040 0.000 2.505 114 H HA 0.289 4.845 4.556 -0.000 0.000 0.338 114 H C -0.756 174.648 175.328 0.126 0.000 1.057 114 H CA -0.553 55.515 56.048 0.034 0.000 1.202 114 H CB 2.103 31.843 29.762 -0.037 0.000 1.466 114 H HN -0.135 nan 8.280 nan 0.000 0.499 115 S N 2.660 118.425 115.700 0.107 0.000 2.561 115 S HA 0.225 4.695 4.470 -0.000 0.000 0.303 115 S C 0.248 174.867 174.600 0.031 0.000 1.110 115 S CA -0.582 57.665 58.200 0.077 0.000 1.034 115 S CB 0.605 63.847 63.200 0.069 0.000 1.010 115 S HN 0.529 nan 8.310 nan 0.000 0.482 116 Y N 3.645 123.991 120.300 0.076 0.000 2.509 116 Y HA 0.108 4.658 4.550 -0.000 0.000 0.293 116 Y C 1.663 177.586 175.900 0.040 0.000 1.133 116 Y CA 0.835 58.969 58.100 0.057 0.000 1.283 116 Y CB 0.070 38.557 38.460 0.045 0.000 1.001 116 Y HN 0.590 nan 8.280 nan 0.000 0.555 117 L N -1.968 119.355 121.223 0.167 0.000 2.298 117 L HA -0.086 4.254 4.340 -0.000 0.000 0.209 117 L C 2.256 179.172 176.870 0.075 0.000 1.084 117 L CA 0.486 55.388 54.840 0.103 0.000 0.816 117 L CB -0.458 41.643 42.059 0.069 0.000 0.967 117 L HN 0.016 nan 8.230 nan 0.000 0.460 118 S N 0.680 116.425 115.700 0.074 0.000 2.370 118 S HA -0.108 4.362 4.470 -0.000 0.000 0.226 118 S C -0.458 174.167 174.600 0.041 0.000 1.033 118 S CA 1.429 59.660 58.200 0.053 0.000 1.011 118 S CB -1.197 62.038 63.200 0.057 0.000 0.852 118 S HN 0.304 nan 8.310 nan 0.000 0.457 119 P HA -0.013 nan 4.420 nan 0.000 0.220 119 P C 1.187 178.510 177.300 0.039 0.000 1.148 119 P CA 0.755 63.880 63.100 0.042 0.000 0.803 119 P CB -0.190 31.541 31.700 0.052 0.000 0.782 120 I N -5.259 115.339 120.570 0.046 0.000 3.883 120 I HA 0.350 4.520 4.170 -0.000 0.000 0.326 120 I C 0.788 176.921 176.117 0.027 0.000 1.283 120 I CA -0.925 60.398 61.300 0.039 0.000 1.161 120 I CB -1.019 37.010 38.000 0.050 0.000 1.012 120 I HN -0.274 nan 8.210 nan 0.000 0.421 121 A N 0.634 123.465 122.820 0.018 0.000 2.286 121 A HA 0.542 4.862 4.320 -0.000 0.000 0.286 121 A C 1.375 178.947 177.584 -0.020 0.000 1.097 121 A CA 0.150 52.186 52.037 -0.001 0.000 0.821 121 A CB 0.104 19.097 19.000 -0.012 0.000 1.076 121 A HN 0.314 nan 8.150 nan 0.000 0.490 122 T N 0.606 115.138 114.554 -0.038 0.000 2.746 122 T HA 0.240 4.590 4.350 -0.000 0.000 0.267 122 T C 0.997 175.623 174.700 -0.123 0.000 1.039 122 T CA 1.706 63.766 62.100 -0.066 0.000 1.142 122 T CB -0.225 68.600 68.868 -0.073 0.000 0.866 122 T HN 1.284 nan 8.240 nan 0.000 0.444 123 G N -0.741 107.964 108.800 -0.160 0.000 2.600 123 G HA2 0.543 4.503 3.960 -0.000 0.000 0.293 123 G HA3 0.543 4.503 3.960 -0.000 0.000 0.293 123 G C -2.144 172.678 174.900 -0.131 0.000 1.408 123 G CA -0.627 44.372 45.100 -0.169 0.000 0.782 123 G HN 0.138 nan 8.290 nan 0.000 0.482 124 V N 0.146 119.998 119.914 -0.104 0.000 2.841 124 V HA 0.609 4.729 4.120 -0.000 0.000 0.310 124 V C -0.709 175.352 176.094 -0.056 0.000 1.090 124 V CA -0.552 61.716 62.300 -0.053 0.000 0.930 124 V CB 1.853 33.684 31.823 0.013 0.000 1.014 124 V HN 0.680 nan 8.190 nan 0.000 0.425 125 I N 4.656 125.192 120.570 -0.057 0.000 2.447 125 I HA 0.725 4.895 4.170 -0.000 0.000 0.287 125 I C -0.617 175.494 176.117 -0.011 0.000 1.023 125 I CA -0.930 60.340 61.300 -0.050 0.000 1.083 125 I CB 2.022 39.968 38.000 -0.090 0.000 1.245 125 I HN 0.541 nan 8.210 nan 0.000 0.434 126 V N 1.822 121.750 119.914 0.024 0.000 2.962 126 V HA 0.957 5.077 4.120 -0.000 0.000 0.313 126 V C 0.520 176.628 176.094 0.025 0.000 1.099 126 V CA 0.131 62.458 62.300 0.045 0.000 0.971 126 V CB 1.454 33.309 31.823 0.053 0.000 1.028 126 V HN 1.043 nan 8.190 nan 0.000 0.430 127 G N 2.196 111.008 108.800 0.021 0.000 2.176 127 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.253 127 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.253 127 G C 0.278 175.186 174.900 0.013 0.000 0.979 127 G CA 0.405 45.514 45.100 0.015 0.000 0.641 127 G HN 1.175 nan 8.290 nan 0.000 0.530 128 L N 0.934 122.162 121.223 0.007 0.000 2.685 128 L HA 0.477 4.817 4.340 -0.000 0.000 0.233 128 L C 1.739 178.621 176.870 0.020 0.000 1.173 128 L CA 0.266 55.111 54.840 0.009 0.000 0.961 128 L CB -0.504 41.556 42.059 0.002 0.000 1.217 128 L HN 0.975 nan 8.230 nan 0.000 0.478 129 G N 0.770 109.587 108.800 0.028 0.000 2.645 129 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.239 129 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.239 129 G C 0.484 175.437 174.900 0.088 0.000 1.331 129 G CA 0.014 45.145 45.100 0.052 0.000 0.890 129 G HN 0.108 nan 8.290 nan 0.000 0.572 130 I N 0.781 121.424 120.570 0.121 0.000 2.567 130 I HA -0.129 4.041 4.170 -0.000 0.000 0.257 130 I C 2.838 179.073 176.117 0.197 0.000 1.184 130 I CA 1.998 63.426 61.300 0.215 0.000 1.451 130 I CB -0.121 37.943 38.000 0.106 0.000 1.089 130 I HN 0.633 nan 8.210 nan 0.000 0.441 131 Q N 0.564 120.425 119.800 0.101 0.000 2.291 131 Q HA -0.178 4.162 4.340 -0.000 0.000 0.206 131 Q C 2.253 178.293 176.000 0.067 0.000 0.976 131 Q CA 1.366 57.214 55.803 0.076 0.000 0.875 131 Q CB -0.216 28.549 28.738 0.043 0.000 0.927 131 Q HN 0.616 nan 8.270 nan 0.000 0.450 132 G N -0.164 108.654 108.800 0.029 0.000 2.469 132 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.219 132 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.219 132 G C 0.811 175.670 174.900 -0.069 0.000 1.150 132 G CA 1.075 46.141 45.100 -0.058 0.000 0.763 132 G HN 0.418 nan 8.290 nan 0.000 0.561 133 Y N 0.602 120.894 120.300 -0.014 0.000 2.145 133 Y HA -0.041 4.509 4.550 0.000 0.000 0.286 133 Y C 2.867 178.762 175.900 -0.007 0.000 1.145 133 Y CA 1.091 59.179 58.100 -0.019 0.000 1.148 133 Y CB -0.410 38.030 38.460 -0.033 0.000 0.981 133 Y HN 0.074 nan 8.280 nan 0.000 0.507 134 L N -0.660 120.660 121.223 0.162 0.000 2.046 134 L HA -0.232 4.108 4.340 -0.000 0.000 0.208 134 L C 2.218 179.132 176.870 0.074 0.000 1.077 134 L CA 1.182 56.078 54.840 0.093 0.000 0.747 134 L CB -0.805 41.294 42.059 0.066 0.000 0.896 134 L HN 0.283 nan 8.230 nan 0.000 0.432 135 L N -0.176 121.083 121.223 0.061 0.000 2.093 135 L HA -0.161 4.179 4.340 -0.000 0.000 0.208 135 L C 2.928 179.841 176.870 0.072 0.000 1.085 135 L CA 0.991 55.864 54.840 0.056 0.000 0.755 135 L CB -0.749 41.329 42.059 0.032 0.000 0.904 135 L HN 0.238 nan 8.230 nan 0.000 0.435 136 A N 0.301 123.151 122.820 0.049 0.000 1.902 136 A HA -0.170 4.150 4.320 -0.000 0.000 0.217 136 A C 2.270 179.928 177.584 0.124 0.000 1.181 136 A CA 1.384 53.455 52.037 0.056 0.000 0.623 136 A CB -0.675 18.325 19.000 -0.000 0.000 0.818 136 A HN 0.343 nan 8.150 nan 0.000 0.443 137 L N -1.183 120.101 121.223 0.102 0.000 2.042 137 L HA -0.210 4.129 4.340 -0.000 0.000 0.210 137 L C 2.815 179.744 176.870 0.099 0.000 1.076 137 L CA 1.891 56.788 54.840 0.094 0.000 0.749 137 L CB -0.413 41.687 42.059 0.068 0.000 0.893 137 L HN 0.457 nan 8.230 nan 0.000 0.432 138 R N -0.965 119.595 120.500 0.101 0.000 2.081 138 R HA -0.241 4.099 4.340 -0.000 0.000 0.235 138 R C 2.447 178.825 176.300 0.130 0.000 1.131 138 R CA 1.565 57.721 56.100 0.093 0.000 0.960 138 R CB -0.437 29.911 30.300 0.080 0.000 0.856 138 R HN 0.269 nan 8.270 nan 0.000 0.436 139 Y N 1.243 121.575 120.300 0.054 0.000 2.081 139 Y HA -0.275 4.275 4.550 -0.000 0.000 0.280 139 Y C 1.825 177.811 175.900 0.142 0.000 1.163 139 Y CA 2.055 60.203 58.100 0.080 0.000 1.135 139 Y CB -0.412 38.032 38.460 -0.027 0.000 0.970 139 Y HN 0.041 nan 8.280 nan 0.000 0.498 140 L N -0.282 121.028 121.223 0.145 0.000 2.079 140 L HA -0.251 4.089 4.340 -0.000 0.000 0.210 140 L C 2.776 179.651 176.870 0.009 0.000 1.081 140 L CA 1.171 56.050 54.840 0.066 0.000 0.752 140 L CB -1.009 41.122 42.059 0.120 0.000 0.896 140 L HN 0.391 nan 8.230 nan 0.000 0.433 141 A N -0.567 122.263 122.820 0.017 0.000 1.930 141 A HA -0.151 4.169 4.320 -0.000 0.000 0.217 141 A C 2.112 179.670 177.584 -0.044 0.000 1.175 141 A CA 1.300 53.333 52.037 -0.005 0.000 0.627 141 A CB -0.231 18.774 19.000 0.008 0.000 0.815 141 A HN 0.320 nan 8.150 nan 0.000 0.443 142 E N -0.544 119.622 120.200 -0.057 0.000 2.478 142 E HA -0.018 4.332 4.350 -0.000 0.000 0.194 142 E C -0.223 176.170 176.600 -0.345 0.000 1.045 142 E CA 0.412 56.729 56.400 -0.139 0.000 0.868 142 E CB -0.117 29.530 29.700 -0.088 0.000 0.885 142 E HN 0.769 nan 8.360 nan 0.000 0.505 143 H N -0.625 118.274 119.070 -0.285 0.000 2.476 143 H HA 0.148 4.704 4.556 -0.000 0.000 0.256 143 H C 0.512 175.743 175.328 -0.161 0.000 1.321 143 H CA -0.097 55.771 56.048 -0.299 0.000 1.056 143 H CB 0.076 29.495 29.762 -0.572 0.000 1.643 143 H HN -0.115 nan 8.280 nan 0.000 0.541 144 V N -3.298 116.550 119.914 -0.110 0.000 3.329 144 V HA 0.377 4.497 4.120 -0.000 0.000 0.317 144 V C 1.779 177.830 176.094 -0.072 0.000 1.495 144 V CA 0.283 62.548 62.300 -0.059 0.000 1.105 144 V CB 0.568 32.373 31.823 -0.031 0.000 0.985 144 V HN 0.491 nan 8.190 nan 0.000 0.475 145 G N 2.466 111.201 108.800 -0.109 0.000 2.575 145 G HA2 -0.033 3.927 3.960 -0.000 0.000 0.215 145 G HA3 -0.033 3.927 3.960 -0.000 0.000 0.215 145 G C 0.912 175.776 174.900 -0.060 0.000 1.262 145 G CA 1.767 46.813 45.100 -0.090 0.000 0.807 145 G HN 0.719 nan 8.290 nan 0.000 0.567 146 T N 0.000 114.519 114.554 -0.058 0.000 3.816 146 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 146 T CA 0.000 62.079 62.100 -0.035 0.000 1.349 146 T CB 0.000 68.850 68.868 -0.030 0.000 0.612 146 T HN 0.000 nan 8.240 nan 0.000 0.658