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 3npv_1_B DATA FIRST_RESID 4 DATA SEQUENCE DLKASSLRAL KLMHLATAXX XDTDEKVIAL CHQAKTPVGT TDAIYIYPRF DATA SEQUENCE IPIARKTLKE QGTPEIRIWT STNFPHGNDD IDIALAETRA AIAYGADGVA DATA SEQUENCE VVFPYRALMA GNEQVGFDLV KACKEACAAA NVLLSVIIET GELKDEALIR DATA SEQUENCE KASEISIKAG ADHIVTSTGK VAVGATPESA RIMMEVIRDM GVEKTVGFIP DATA SEQUENCE AGGVRTAEDA QKYLAIADEL FGADWADARH YAFGASSLLA SLLKALGHG 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 4 D HA 0.000 nan 4.640 nan 0.000 0.175 4 D C 0.000 176.304 176.300 0.006 0.000 2.045 4 D CA 0.000 54.004 54.000 0.006 0.000 0.868 4 D CB 0.000 40.802 40.800 0.004 0.000 0.688 5 L N 2.223 123.448 121.223 0.003 0.000 2.046 5 L HA 0.028 4.370 4.340 0.003 0.000 0.208 5 L C 1.945 178.816 176.870 0.002 0.000 1.077 5 L CA 2.040 56.880 54.840 0.001 0.000 0.747 5 L CB -0.308 41.749 42.059 -0.003 0.000 0.896 5 L HN -0.027 nan 8.230 nan 0.000 0.432 6 K N -0.720 119.684 120.400 0.006 0.000 2.009 6 K HA -0.155 4.166 4.320 0.003 0.000 0.210 6 K C 2.095 178.702 176.600 0.013 0.000 1.049 6 K CA 1.466 57.760 56.287 0.011 0.000 0.929 6 K CB -0.455 32.054 32.500 0.015 0.000 0.714 6 K HN 0.468 nan 8.250 nan 0.000 0.440 7 A N 1.613 124.441 122.820 0.013 0.000 1.883 7 A HA -0.225 4.096 4.320 0.003 0.000 0.217 7 A C 2.256 179.850 177.584 0.017 0.000 1.186 7 A CA 2.429 54.475 52.037 0.016 0.000 0.624 7 A CB -0.888 18.122 19.000 0.016 0.000 0.822 7 A HN 0.444 nan 8.150 nan 0.000 0.444 8 S N -0.284 115.426 115.700 0.016 0.000 2.383 8 S HA -0.154 4.318 4.470 0.003 0.000 0.229 8 S C 2.017 176.621 174.600 0.007 0.000 1.030 8 S CA 1.753 59.965 58.200 0.021 0.000 1.002 8 S CB -0.754 62.460 63.200 0.023 0.000 0.829 8 S HN 0.459 nan 8.310 nan 0.000 0.467 9 S N 1.887 117.583 115.700 -0.007 0.000 2.368 9 S HA 0.080 4.551 4.470 0.003 0.000 0.224 9 S C 1.726 176.316 174.600 -0.017 0.000 1.029 9 S CA 1.058 59.241 58.200 -0.028 0.000 0.988 9 S CB -0.589 62.597 63.200 -0.022 0.000 0.838 9 S HN 0.424 nan 8.310 nan 0.000 0.462 10 L N 2.062 123.286 121.223 0.002 0.000 2.093 10 L HA 0.047 4.389 4.340 0.003 0.000 0.208 10 L C 2.291 179.171 176.870 0.017 0.000 1.085 10 L CA 1.634 56.477 54.840 0.006 0.000 0.755 10 L CB -0.509 41.557 42.059 0.012 0.000 0.904 10 L HN 0.126 nan 8.230 nan 0.000 0.435 11 R N -0.721 119.795 120.500 0.027 0.000 2.073 11 R HA -0.166 4.176 4.340 0.003 0.000 0.234 11 R C 2.193 178.545 176.300 0.087 0.000 1.134 11 R CA 1.524 57.654 56.100 0.049 0.000 0.952 11 R CB -0.414 29.916 30.300 0.049 0.000 0.850 11 R HN 0.501 nan 8.270 nan 0.000 0.433 12 A N 1.036 123.903 122.820 0.078 0.000 1.902 12 A HA -0.161 4.161 4.320 0.003 0.000 0.217 12 A C 2.150 179.770 177.584 0.060 0.000 1.181 12 A CA 1.298 53.395 52.037 0.100 0.000 0.623 12 A CB -0.644 18.213 19.000 -0.239 0.000 0.818 12 A HN 0.471 nan 8.150 nan 0.000 0.443 13 L N -0.461 120.762 121.223 -0.000 0.000 2.012 13 L HA -0.208 4.133 4.340 0.003 0.000 0.210 13 L C 2.207 179.102 176.870 0.040 0.000 1.073 13 L CA 1.916 56.757 54.840 0.001 0.000 0.748 13 L CB -0.261 41.787 42.059 -0.017 0.000 0.891 13 L HN 0.234 nan 8.230 nan 0.000 0.431 14 K N -0.090 120.339 120.400 0.048 0.000 2.283 14 K HA -0.068 4.253 4.320 0.003 0.000 0.202 14 K C 1.753 178.402 176.600 0.080 0.000 1.048 14 K CA 0.994 57.313 56.287 0.053 0.000 0.948 14 K CB -0.102 32.423 32.500 0.042 0.000 0.742 14 K HN 0.445 nan 8.250 nan 0.000 0.458 15 L N 0.436 121.731 121.223 0.121 0.000 2.628 15 L HA 0.186 4.527 4.340 0.003 0.000 0.229 15 L C 0.830 177.778 176.870 0.130 0.000 1.137 15 L CA -0.262 54.657 54.840 0.130 0.000 0.909 15 L CB -0.067 42.114 42.059 0.204 0.000 1.137 15 L HN 0.078 nan 8.230 nan 0.000 0.470 16 M N -0.294 119.391 119.600 0.142 0.000 2.238 16 M HA 0.095 4.576 4.480 0.003 0.000 0.347 16 M C -0.126 176.280 176.300 0.177 0.000 1.173 16 M CA 0.274 55.648 55.300 0.124 0.000 1.147 16 M CB 0.508 33.153 32.600 0.075 0.000 1.547 16 M HN 0.118 nan 8.290 nan 0.000 0.455 17 H N 3.314 122.321 119.070 -0.106 0.000 2.746 17 H HA 0.256 4.814 4.556 0.003 0.000 0.269 17 H C -0.839 174.450 175.328 -0.064 0.000 1.248 17 H CA -0.897 55.064 56.048 -0.144 0.000 1.258 17 H CB 0.545 30.092 29.762 -0.359 0.000 1.441 17 H HN 0.380 nan 8.280 nan 0.000 0.508 18 L N 3.431 124.708 121.223 0.090 0.000 2.360 18 L HA 0.396 4.738 4.340 0.003 0.000 0.276 18 L C -0.204 176.701 176.870 0.058 0.000 1.121 18 L CA 0.006 54.876 54.840 0.051 0.000 0.845 18 L CB 0.172 42.248 42.059 0.027 0.000 1.143 18 L HN 0.588 nan 8.230 nan 0.000 0.452 19 A N 2.939 125.790 122.820 0.053 0.000 2.354 19 A HA 0.746 5.068 4.320 0.003 0.000 0.321 19 A C -0.055 177.522 177.584 -0.012 0.000 1.125 19 A CA -0.093 51.972 52.037 0.047 0.000 0.799 19 A CB 0.837 19.917 19.000 0.134 0.000 1.293 19 A HN 0.800 nan 8.150 nan 0.000 0.452 20 T N -0.373 114.147 114.554 -0.057 0.000 2.900 20 T HA 0.567 4.919 4.350 0.003 0.000 0.307 20 T C 0.448 175.134 174.700 -0.022 0.000 1.065 20 T CA 0.176 62.242 62.100 -0.057 0.000 1.105 20 T CB 0.829 69.640 68.868 -0.096 0.000 0.979 20 T HN 1.496 nan 8.240 nan 0.000 0.544 26 T N -1.868 112.557 114.554 -0.214 0.000 2.864 26 T HA 0.393 4.745 4.350 0.003 0.000 0.299 26 T C 0.499 175.080 174.700 -0.199 0.000 1.166 26 T CA -0.637 61.431 62.100 -0.052 0.000 1.007 26 T CB 2.357 71.217 68.868 -0.014 0.000 1.219 26 T HN -0.213 nan 8.240 nan 0.000 0.506 27 D N 0.347 120.782 120.400 0.057 0.000 2.117 27 D HA -0.099 4.542 4.640 0.003 0.000 0.197 27 D C 1.706 177.962 176.300 -0.073 0.000 0.987 27 D CA 1.465 55.485 54.000 0.033 0.000 0.829 27 D CB -0.055 40.808 40.800 0.105 0.000 0.961 27 D HN 0.853 nan 8.370 nan 0.000 0.460 28 E N 0.728 120.895 120.200 -0.054 0.000 2.110 28 E HA -0.189 4.162 4.350 0.003 0.000 0.193 28 E C 1.660 178.194 176.600 -0.110 0.000 0.988 28 E CA 0.986 57.348 56.400 -0.063 0.000 0.804 28 E CB 0.165 29.846 29.700 -0.031 0.000 0.745 28 E HN 0.168 nan 8.360 nan 0.000 0.458 29 K N -0.192 120.121 120.400 -0.146 0.000 2.155 29 K HA -0.057 4.265 4.320 0.003 0.000 0.203 29 K C 2.055 178.523 176.600 -0.220 0.000 1.052 29 K CA 0.961 57.149 56.287 -0.165 0.000 0.948 29 K CB 0.202 32.601 32.500 -0.168 0.000 0.728 29 K HN 0.037 nan 8.250 nan 0.000 0.448 30 V N 1.526 121.259 119.914 -0.301 0.000 2.548 30 V HA -0.187 3.934 4.120 0.003 0.000 0.249 30 V C 2.048 178.004 176.094 -0.229 0.000 1.055 30 V CA 1.355 63.479 62.300 -0.294 0.000 1.065 30 V CB -0.309 31.292 31.823 -0.371 0.000 0.681 30 V HN 0.252 nan 8.190 nan 0.000 0.462 31 I N 0.579 121.016 120.570 -0.222 0.000 2.179 31 I HA -0.250 3.922 4.170 0.003 0.000 0.242 31 I C 2.675 178.494 176.117 -0.496 0.000 1.088 31 I CA 1.571 62.680 61.300 -0.319 0.000 1.357 31 I CB -0.552 37.317 38.000 -0.218 0.000 1.051 31 I HN 0.286 nan 8.210 nan 0.000 0.409 32 A N 0.508 123.155 122.820 -0.287 0.000 1.940 32 A HA -0.234 4.087 4.320 0.003 0.000 0.219 32 A C 2.258 179.759 177.584 -0.139 0.000 1.176 32 A CA 1.617 53.552 52.037 -0.170 0.000 0.631 32 A CB -0.829 18.130 19.000 -0.068 0.000 0.814 32 A HN 0.396 nan 8.150 nan 0.000 0.446 33 L N -0.302 120.830 121.223 -0.151 0.000 2.046 33 L HA -0.185 4.157 4.340 0.003 0.000 0.208 33 L C 2.509 179.325 176.870 -0.089 0.000 1.077 33 L CA 2.213 56.990 54.840 -0.105 0.000 0.747 33 L CB -0.751 41.234 42.059 -0.124 0.000 0.896 33 L HN 0.477 nan 8.230 nan 0.000 0.432 34 C N -0.738 118.473 119.300 -0.149 0.000 2.429 34 C HA -0.166 4.296 4.460 0.003 0.000 0.277 34 C C 2.639 177.629 174.990 0.001 0.000 1.262 34 C CA 0.686 59.644 59.018 -0.099 0.000 1.733 34 C CB -1.420 26.229 27.740 -0.152 0.000 2.010 34 C HN 0.626 nan 8.230 nan 0.000 0.483 35 H N 0.173 119.230 119.070 -0.023 0.000 2.387 35 H HA -0.137 4.421 4.556 0.003 0.000 0.299 35 H C 2.209 177.526 175.328 -0.019 0.000 1.090 35 H CA 1.638 57.675 56.048 -0.019 0.000 1.332 35 H CB -0.811 28.941 29.762 -0.018 0.000 1.386 35 H HN 0.617 nan 8.280 nan 0.000 0.516 36 Q N 0.409 120.265 119.800 0.094 0.000 2.224 36 Q HA -0.049 4.293 4.340 0.003 0.000 0.203 36 Q C 2.137 178.151 176.000 0.024 0.000 0.970 36 Q CA 0.997 56.825 55.803 0.042 0.000 0.865 36 Q CB 0.020 28.767 28.738 0.015 0.000 0.922 36 Q HN 0.424 nan 8.270 nan 0.000 0.445 37 A N 0.787 123.620 122.820 0.023 0.000 2.121 37 A HA -0.084 4.238 4.320 0.003 0.000 0.218 37 A C 1.153 178.747 177.584 0.017 0.000 1.154 37 A CA 0.574 52.621 52.037 0.016 0.000 0.679 37 A CB -0.121 18.887 19.000 0.014 0.000 0.795 37 A HN 0.172 nan 8.150 nan 0.000 0.458 38 K N 1.816 122.232 120.400 0.026 0.000 2.244 38 K HA 0.236 4.558 4.320 0.003 0.000 0.263 38 K C -0.067 176.529 176.600 -0.006 0.000 1.103 38 K CA 0.070 56.364 56.287 0.013 0.000 0.966 38 K CB 0.105 32.620 32.500 0.026 0.000 1.429 38 K HN 0.375 nan 8.250 nan 0.000 0.434 39 T N 0.293 114.831 114.554 -0.025 0.000 2.912 39 T HA 0.377 4.728 4.350 0.003 0.000 0.280 39 T C -1.556 173.092 174.700 -0.088 0.000 0.989 39 T CA -1.770 60.298 62.100 -0.053 0.000 0.995 39 T CB 1.185 70.014 68.868 -0.065 0.000 1.077 39 T HN 0.288 nan 8.240 nan 0.000 0.531 40 P HA 0.030 nan 4.420 nan 0.000 0.228 40 P C 1.127 178.285 177.300 -0.237 0.000 1.151 40 P CA 0.614 63.602 63.100 -0.187 0.000 0.770 40 P CB -0.300 31.262 31.700 -0.230 0.000 0.786 41 V N -5.540 114.228 119.914 -0.244 0.000 3.380 41 V HA 0.714 4.836 4.120 0.003 0.000 0.307 41 V C 0.578 176.621 176.094 -0.085 0.000 1.434 41 V CA 0.168 62.361 62.300 -0.178 0.000 1.075 41 V CB -0.094 31.611 31.823 -0.197 0.000 0.954 41 V HN 0.238 nan 8.190 nan 0.000 0.444 42 G N 0.439 109.198 108.800 -0.068 0.000 2.359 42 G HA2 0.342 4.303 3.960 0.003 0.000 0.314 42 G HA3 0.342 4.303 3.960 0.003 0.000 0.314 42 G C -0.473 174.414 174.900 -0.023 0.000 1.364 42 G CA -0.150 44.931 45.100 -0.032 0.000 0.978 42 G HN 0.931 nan 8.290 nan 0.000 0.615 43 T N -1.365 113.186 114.554 -0.005 0.000 2.922 43 T HA 0.692 5.044 4.350 0.003 0.000 0.285 43 T C 1.133 175.842 174.700 0.015 0.000 1.005 43 T CA 0.588 62.691 62.100 0.005 0.000 1.061 43 T CB 1.252 70.127 68.868 0.012 0.000 1.007 43 T HN 1.830 nan 8.240 nan 0.000 0.502 44 T N -0.392 114.175 114.554 0.022 0.000 2.766 44 T HA 0.140 4.491 4.350 0.003 0.000 0.295 44 T C 0.893 175.625 174.700 0.054 0.000 1.024 44 T CA 0.005 62.130 62.100 0.041 0.000 1.018 44 T CB 0.503 69.398 68.868 0.044 0.000 1.002 44 T HN 0.733 nan 8.240 nan 0.000 0.532 45 D N 0.579 121.030 120.400 0.086 0.000 2.144 45 D HA 0.162 4.804 4.640 0.003 0.000 0.200 45 D C 0.567 176.912 176.300 0.074 0.000 0.978 45 D CA 1.245 55.302 54.000 0.095 0.000 0.833 45 D CB -0.065 40.823 40.800 0.146 0.000 0.961 45 D HN 0.954 nan 8.370 nan 0.000 0.470 46 A N -0.982 121.875 122.820 0.062 0.000 2.581 46 A HA 0.595 4.917 4.320 0.003 0.000 0.290 46 A C -1.104 176.486 177.584 0.010 0.000 1.119 46 A CA -0.762 51.272 52.037 -0.005 0.000 0.670 46 A CB 0.654 19.533 19.000 -0.202 0.000 1.280 46 A HN 0.276 nan 8.150 nan 0.000 0.425 47 I N -2.508 118.071 120.570 0.015 0.000 2.910 47 I HA 0.848 5.019 4.170 0.003 0.000 0.310 47 I C -1.034 175.143 176.117 0.100 0.000 1.043 47 I CA -0.924 60.397 61.300 0.035 0.000 1.053 47 I CB 2.027 40.025 38.000 -0.003 0.000 1.242 47 I HN 0.705 nan 8.210 nan 0.000 0.452 48 Y N 5.879 126.140 120.300 -0.065 0.000 2.329 48 Y HA 0.766 5.319 4.550 0.004 0.000 0.328 48 Y C -1.095 174.716 175.900 -0.150 0.000 0.992 48 Y CA -1.181 56.874 58.100 -0.074 0.000 1.151 48 Y CB 1.156 39.567 38.460 -0.082 0.000 1.150 48 Y HN 0.681 nan 8.280 nan 0.000 0.450 49 I N 1.291 121.558 120.570 -0.504 0.000 3.191 49 I HA 0.545 4.716 4.170 0.003 0.000 0.313 49 I C -1.494 174.328 176.117 -0.492 0.000 1.193 49 I CA -1.486 59.531 61.300 -0.471 0.000 0.968 49 I CB 1.999 39.896 38.000 -0.172 0.000 1.262 49 I HN 0.355 nan 8.210 nan 0.000 0.456 50 Y N 2.068 122.282 120.300 -0.143 0.000 2.457 50 Y HA 0.243 4.796 4.550 0.004 0.000 0.341 50 Y C -1.639 174.149 175.900 -0.187 0.000 1.240 50 Y CA -1.175 56.844 58.100 -0.134 0.000 1.437 50 Y CB -0.069 38.403 38.460 0.020 0.000 1.328 50 Y HN 0.414 nan 8.280 nan 0.000 0.588 51 P HA -0.198 nan 4.420 nan 0.000 0.216 51 P C 1.125 177.868 177.300 -0.929 0.000 1.150 51 P CA 2.068 64.963 63.100 -0.341 0.000 0.837 51 P CB 0.084 31.721 31.700 -0.105 0.000 0.786 52 R N -1.355 118.599 120.500 -0.912 0.000 2.241 52 R HA -0.035 4.306 4.340 0.003 0.000 0.224 52 R C 1.135 176.915 176.300 -0.867 0.000 1.101 52 R CA 1.273 56.685 56.100 -1.147 0.000 0.995 52 R CB -1.261 28.559 30.300 -0.799 0.000 0.870 52 R HN 0.160 nan 8.270 nan 0.000 0.463 53 F N 0.815 120.568 119.950 -0.328 0.000 2.765 53 F HA 0.213 4.740 4.527 -0.000 0.000 0.302 53 F C 1.859 177.546 175.800 -0.189 0.000 1.111 53 F CA -0.481 57.400 58.000 -0.198 0.000 1.359 53 F CB 0.082 39.000 39.000 -0.136 0.000 1.097 53 F HN -0.115 nan 8.300 nan 0.000 0.577 54 I N 1.105 121.595 120.570 -0.132 0.000 2.179 54 I HA -0.155 4.016 4.170 0.003 0.000 0.242 54 I C -0.263 175.841 176.117 -0.021 0.000 1.088 54 I CA 1.378 62.636 61.300 -0.071 0.000 1.357 54 I CB -2.360 35.588 38.000 -0.087 0.000 1.051 54 I HN 0.028 nan 8.210 nan 0.000 0.409 55 P HA -0.149 nan 4.420 nan 0.000 0.215 55 P C 2.250 179.561 177.300 0.018 0.000 1.153 55 P CA 1.428 64.543 63.100 0.025 0.000 0.853 55 P CB 0.066 31.799 31.700 0.054 0.000 0.788 56 I N -1.137 119.449 120.570 0.026 0.000 2.315 56 I HA -0.210 3.962 4.170 0.003 0.000 0.248 56 I C 1.940 178.062 176.117 0.009 0.000 1.117 56 I CA 1.236 62.553 61.300 0.028 0.000 1.404 56 I CB -0.260 37.772 38.000 0.054 0.000 1.071 56 I HN -0.131 nan 8.210 nan 0.000 0.419 57 A N 0.715 123.539 122.820 0.007 0.000 1.898 57 A HA -0.252 4.069 4.320 0.003 0.000 0.216 57 A C 2.290 179.864 177.584 -0.017 0.000 1.181 57 A CA 1.726 53.750 52.037 -0.021 0.000 0.620 57 A CB -0.568 18.418 19.000 -0.024 0.000 0.819 57 A HN 0.418 nan 8.150 nan 0.000 0.442 58 R N 0.393 120.887 120.500 -0.009 0.000 2.081 58 R HA -0.128 4.213 4.340 0.003 0.000 0.235 58 R C 2.136 178.435 176.300 -0.001 0.000 1.131 58 R CA 2.227 58.322 56.100 -0.008 0.000 0.960 58 R CB -0.445 29.851 30.300 -0.007 0.000 0.856 58 R HN 0.562 nan 8.270 nan 0.000 0.436 59 K N -1.042 119.360 120.400 0.004 0.000 2.057 59 K HA -0.093 4.228 4.320 0.003 0.000 0.207 59 K C 1.598 178.206 176.600 0.014 0.000 1.049 59 K CA 1.882 58.174 56.287 0.009 0.000 0.931 59 K CB -0.104 32.404 32.500 0.012 0.000 0.714 59 K HN 0.217 nan 8.250 nan 0.000 0.440 60 T N 1.892 116.450 114.554 0.006 0.000 2.708 60 T HA -0.115 4.236 4.350 0.003 0.000 0.266 60 T C 1.803 176.524 174.700 0.035 0.000 1.037 60 T CA 1.401 63.510 62.100 0.015 0.000 1.146 60 T CB -0.187 68.654 68.868 -0.045 0.000 0.865 60 T HN 0.153 nan 8.240 nan 0.000 0.435 61 L N 0.763 121.994 121.223 0.013 0.000 2.079 61 L HA -0.126 4.216 4.340 0.003 0.000 0.210 61 L C 2.716 179.601 176.870 0.024 0.000 1.081 61 L CA 1.401 56.254 54.840 0.021 0.000 0.752 61 L CB -0.484 41.578 42.059 0.005 0.000 0.896 61 L HN 0.233 nan 8.230 nan 0.000 0.433 62 K N 0.489 120.899 120.400 0.017 0.000 2.057 62 K HA -0.191 4.130 4.320 0.003 0.000 0.206 62 K C 1.881 178.494 176.600 0.020 0.000 1.050 62 K CA 1.491 57.787 56.287 0.014 0.000 0.935 62 K CB 0.041 32.546 32.500 0.009 0.000 0.715 62 K HN 0.337 nan 8.250 nan 0.000 0.439 63 E N 0.216 120.433 120.200 0.029 0.000 2.274 63 E HA -0.173 4.178 4.350 0.003 0.000 0.194 63 E C 1.523 178.143 176.600 0.033 0.000 0.996 63 E CA 0.902 57.321 56.400 0.031 0.000 0.840 63 E CB 0.180 29.903 29.700 0.038 0.000 0.772 63 E HN 0.527 nan 8.360 nan 0.000 0.491 64 Q N -0.442 119.387 119.800 0.048 0.000 2.280 64 Q HA 0.161 4.502 4.340 0.003 0.000 0.202 64 Q C 0.831 176.843 176.000 0.020 0.000 0.903 64 Q CA 0.481 56.305 55.803 0.036 0.000 0.948 64 Q CB 0.580 29.363 28.738 0.075 0.000 1.058 64 Q HN 0.136 nan 8.270 nan 0.000 0.493 65 G N 1.324 110.134 108.800 0.018 0.000 2.147 65 G HA2 -0.289 3.673 3.960 0.003 0.000 0.244 65 G HA3 -0.289 3.673 3.960 0.003 0.000 0.244 65 G C 0.299 175.206 174.900 0.011 0.000 1.005 65 G CA 0.551 45.658 45.100 0.011 0.000 0.713 65 G HN 0.625 nan 8.290 nan 0.000 0.515 66 T N -2.267 112.297 114.554 0.017 0.000 3.532 66 T HA 0.627 4.979 4.350 0.003 0.000 0.241 66 T C -1.032 173.675 174.700 0.012 0.000 1.238 66 T CA -0.541 61.567 62.100 0.015 0.000 1.405 66 T CB 1.892 70.772 68.868 0.020 0.000 0.971 66 T HN 0.110 nan 8.240 nan 0.000 0.640 67 P HA -0.072 nan 4.420 nan 0.000 0.234 67 P C 1.327 178.628 177.300 0.000 0.000 1.167 67 P CA 0.711 63.813 63.100 0.003 0.000 0.763 67 P CB 0.305 32.006 31.700 0.001 0.000 0.835 68 E N 0.538 120.741 120.200 0.005 0.000 2.358 68 E HA -0.053 4.298 4.350 0.003 0.000 0.195 68 E C 0.816 177.422 176.600 0.010 0.000 1.010 68 E CA 0.072 56.476 56.400 0.006 0.000 0.856 68 E CB -0.726 28.980 29.700 0.010 0.000 0.795 68 E HN 0.315 nan 8.360 nan 0.000 0.504 69 I N 2.900 123.476 120.570 0.010 0.000 2.598 69 I HA 0.030 4.202 4.170 0.003 0.000 0.284 69 I C 1.016 177.136 176.117 0.005 0.000 1.140 69 I CA -0.007 61.302 61.300 0.014 0.000 1.420 69 I CB 0.382 38.391 38.000 0.014 0.000 1.387 69 I HN -0.131 nan 8.210 nan 0.000 0.553 70 R N 6.338 126.846 120.500 0.013 0.000 2.577 70 R HA 0.629 4.971 4.340 0.003 0.000 0.269 70 R C -0.606 175.687 176.300 -0.011 0.000 1.084 70 R CA -0.669 55.426 56.100 -0.009 0.000 1.163 70 R CB 1.069 31.381 30.300 0.019 0.000 1.100 70 R HN 0.523 nan 8.270 nan 0.000 0.547 71 I N 1.064 121.584 120.570 -0.082 0.000 2.410 71 I HA 0.242 4.414 4.170 0.003 0.000 0.286 71 I C -0.936 175.092 176.117 -0.147 0.000 1.009 71 I CA -0.517 60.747 61.300 -0.060 0.000 1.111 71 I CB 1.224 39.182 38.000 -0.070 0.000 1.262 71 I HN 0.356 nan 8.210 nan 0.000 0.443 72 W N 4.635 125.861 121.300 -0.124 0.000 2.578 72 W HA 0.682 5.343 4.660 0.002 0.000 0.346 72 W C 0.546 177.068 176.519 0.005 0.000 1.075 72 W CA -0.129 57.183 57.345 -0.055 0.000 1.233 72 W CB 1.888 31.295 29.460 -0.089 0.000 1.358 72 W HN 0.300 nan 8.180 nan 0.000 0.574 73 T N 0.302 114.999 114.554 0.239 0.000 2.681 73 T HA 0.685 5.037 4.350 0.003 0.000 0.296 73 T C -0.950 173.831 174.700 0.135 0.000 1.157 73 T CA -0.633 61.472 62.100 0.007 0.000 1.025 73 T CB 0.810 69.630 68.868 -0.081 0.000 1.441 73 T HN 0.375 nan 8.240 nan 0.000 0.504 74 S N 0.367 116.022 115.700 -0.076 0.000 2.599 74 S HA 0.876 5.348 4.470 0.003 0.000 0.287 74 S C -0.567 174.055 174.600 0.038 0.000 1.105 74 S CA -0.597 57.590 58.200 -0.022 0.000 0.899 74 S CB 1.595 64.567 63.200 -0.379 0.000 1.100 74 S HN 1.146 nan 8.310 nan 0.000 0.482 75 T N -1.908 112.733 114.554 0.145 0.000 2.865 75 T HA 0.646 4.997 4.350 0.003 0.000 0.294 75 T C -0.147 174.665 174.700 0.185 0.000 1.119 75 T CA -0.644 61.553 62.100 0.162 0.000 1.007 75 T CB 1.026 69.966 68.868 0.121 0.000 1.225 75 T HN 0.894 nan 8.240 nan 0.000 0.515 76 N N -0.734 118.050 118.700 0.140 0.000 2.725 76 N HA -0.177 4.564 4.740 0.003 0.000 0.249 76 N C -1.005 174.308 175.510 -0.328 0.000 1.103 76 N CA 0.668 53.746 53.050 0.047 0.000 0.707 76 N CB -1.588 36.958 38.487 0.098 0.000 1.043 76 N HN 0.696 nan 8.380 nan 0.000 0.553 77 F N 0.235 119.949 119.950 -0.393 0.000 2.508 77 F HA 0.646 5.174 4.527 0.001 0.000 0.325 77 F C -1.603 174.069 175.800 -0.214 0.000 1.090 77 F CA -1.850 56.002 58.000 -0.248 0.000 0.945 77 F CB 1.635 40.651 39.000 0.027 0.000 1.156 77 F HN -0.098 nan 8.300 nan 0.000 0.463 78 P HA 0.006 nan 4.420 nan 0.000 0.261 78 P C 0.850 177.899 177.300 -0.419 0.000 1.268 78 P CA 0.638 63.083 63.100 -1.092 0.000 0.833 78 P CB -0.292 30.750 31.700 -1.097 0.000 1.231 79 H N -0.724 118.295 119.070 -0.085 0.000 2.457 79 H HA 0.064 4.621 4.556 0.002 0.000 0.294 79 H C 1.189 176.493 175.328 -0.040 0.000 1.064 79 H CA 0.844 56.875 56.048 -0.029 0.000 1.330 79 H CB -1.033 28.707 29.762 -0.035 0.000 1.395 79 H HN 0.155 nan 8.280 nan 0.000 0.541 80 G N 1.586 110.384 108.800 -0.002 0.000 2.295 80 G HA2 -0.310 3.651 3.960 0.003 0.000 0.287 80 G HA3 -0.310 3.651 3.960 0.003 0.000 0.287 80 G C -0.498 174.423 174.900 0.034 0.000 1.055 80 G CA 0.401 45.530 45.100 0.049 0.000 0.922 80 G HN 0.669 nan 8.290 nan 0.000 0.503 81 N N -0.030 118.867 118.700 0.327 0.000 2.297 81 N HA 0.342 5.084 4.740 0.003 0.000 0.232 81 N C 0.771 176.279 175.510 -0.003 0.000 1.311 81 N CA 0.374 53.466 53.050 0.070 0.000 0.897 81 N CB 0.269 38.725 38.487 -0.052 0.000 1.137 81 N HN 0.412 nan 8.380 nan 0.000 0.449 82 D N -1.366 119.002 120.400 -0.052 0.000 2.491 82 D HA -0.001 4.641 4.640 0.003 0.000 0.228 82 D C -0.742 175.533 176.300 -0.042 0.000 1.183 82 D CA -0.120 53.842 54.000 -0.064 0.000 0.827 82 D CB -0.067 40.689 40.800 -0.075 0.000 0.989 82 D HN 0.257 nan 8.370 nan 0.000 0.494 83 D N 1.073 121.459 120.400 -0.023 0.000 2.428 83 D HA 0.136 4.777 4.640 0.003 0.000 0.221 83 D C 1.233 177.532 176.300 -0.001 0.000 1.123 83 D CA -0.427 53.563 54.000 -0.016 0.000 0.869 83 D CB 0.739 41.527 40.800 -0.019 0.000 1.032 83 D HN 0.099 nan 8.370 nan 0.000 0.506 84 I N 2.367 122.932 120.570 -0.008 0.000 2.315 84 I HA -0.224 3.948 4.170 0.003 0.000 0.248 84 I C 1.572 177.692 176.117 0.005 0.000 1.117 84 I CA 0.623 61.921 61.300 -0.004 0.000 1.404 84 I CB 0.106 38.101 38.000 -0.009 0.000 1.071 84 I HN 0.305 nan 8.210 nan 0.000 0.419 85 D N 1.064 121.465 120.400 0.003 0.000 2.117 85 D HA -0.126 4.515 4.640 0.003 0.000 0.197 85 D C 2.274 178.581 176.300 0.012 0.000 0.987 85 D CA 1.339 55.341 54.000 0.004 0.000 0.829 85 D CB -0.078 40.721 40.800 -0.001 0.000 0.961 85 D HN 0.344 nan 8.370 nan 0.000 0.460 86 I N 1.025 121.606 120.570 0.019 0.000 2.202 86 I HA -0.213 3.958 4.170 0.003 0.000 0.242 86 I C 2.457 178.609 176.117 0.058 0.000 1.091 86 I CA 0.878 62.199 61.300 0.036 0.000 1.368 86 I CB -0.160 37.863 38.000 0.038 0.000 1.058 86 I HN -0.085 nan 8.210 nan 0.000 0.410 87 A N 0.541 123.399 122.820 0.063 0.000 1.933 87 A HA -0.206 4.116 4.320 0.003 0.000 0.218 87 A C 2.215 179.829 177.584 0.051 0.000 1.175 87 A CA 1.409 53.491 52.037 0.074 0.000 0.628 87 A CB -0.663 18.374 19.000 0.062 0.000 0.814 87 A HN 0.389 nan 8.150 nan 0.000 0.444 88 L N -0.480 120.761 121.223 0.030 0.000 2.109 88 L HA 0.067 4.408 4.340 0.003 0.000 0.207 88 L C 2.597 179.476 176.870 0.015 0.000 1.086 88 L CA 2.015 56.864 54.840 0.016 0.000 0.760 88 L CB -0.755 41.307 42.059 0.005 0.000 0.910 88 L HN 0.307 nan 8.230 nan 0.000 0.437 89 A N -0.758 122.072 122.820 0.016 0.000 1.898 89 A HA -0.184 4.137 4.320 0.003 0.000 0.216 89 A C 2.149 179.743 177.584 0.017 0.000 1.181 89 A CA 1.640 53.681 52.037 0.008 0.000 0.620 89 A CB -0.567 18.437 19.000 0.006 0.000 0.819 89 A HN 0.590 nan 8.150 nan 0.000 0.442 90 E N -0.775 119.451 120.200 0.043 0.000 2.106 90 E HA -0.120 4.232 4.350 0.003 0.000 0.192 90 E C 1.997 178.633 176.600 0.060 0.000 0.984 90 E CA 1.505 57.944 56.400 0.065 0.000 0.806 90 E CB -0.290 29.468 29.700 0.097 0.000 0.750 90 E HN 0.588 nan 8.360 nan 0.000 0.458 91 T N 0.857 115.439 114.554 0.048 0.000 2.777 91 T HA -0.111 4.240 4.350 0.003 0.000 0.266 91 T C 1.816 176.523 174.700 0.013 0.000 1.040 91 T CA 0.956 63.077 62.100 0.036 0.000 1.141 91 T CB -0.104 68.783 68.868 0.031 0.000 0.868 91 T HN 0.113 nan 8.240 nan 0.000 0.444 92 R N 0.916 121.415 120.500 -0.001 0.000 2.096 92 R HA 0.036 4.377 4.340 0.003 0.000 0.235 92 R C 2.791 179.066 176.300 -0.042 0.000 1.127 92 R CA 1.246 57.331 56.100 -0.024 0.000 0.968 92 R CB -0.426 29.857 30.300 -0.030 0.000 0.861 92 R HN 0.353 nan 8.270 nan 0.000 0.440 93 A N 1.236 124.033 122.820 -0.038 0.000 1.898 93 A HA -0.083 4.238 4.320 0.003 0.000 0.216 93 A C 2.374 179.951 177.584 -0.013 0.000 1.181 93 A CA 1.559 53.535 52.037 -0.100 0.000 0.620 93 A CB -0.592 18.367 19.000 -0.068 0.000 0.819 93 A HN 0.385 nan 8.150 nan 0.000 0.442 94 A N 0.035 122.920 122.820 0.109 0.000 1.908 94 A HA -0.117 4.205 4.320 0.003 0.000 0.218 94 A C 2.105 179.739 177.584 0.083 0.000 1.181 94 A CA 1.589 53.729 52.037 0.171 0.000 0.627 94 A CB -0.635 18.417 19.000 0.087 0.000 0.818 94 A HN 0.508 nan 8.150 nan 0.000 0.445 95 I N -0.299 120.277 120.570 0.010 0.000 2.179 95 I HA -0.288 3.883 4.170 0.003 0.000 0.242 95 I C 2.943 179.046 176.117 -0.025 0.000 1.088 95 I CA 1.154 62.439 61.300 -0.025 0.000 1.357 95 I CB -0.306 37.669 38.000 -0.041 0.000 1.051 95 I HN 0.353 nan 8.210 nan 0.000 0.409 96 A N -0.137 122.649 122.820 -0.058 0.000 1.969 96 A HA -0.214 4.107 4.320 0.003 0.000 0.218 96 A C 2.100 179.644 177.584 -0.067 0.000 1.169 96 A CA 1.328 53.306 52.037 -0.099 0.000 0.635 96 A CB -0.905 17.985 19.000 -0.183 0.000 0.810 96 A HN 0.405 nan 8.150 nan 0.000 0.445 97 Y N -0.714 119.554 120.300 -0.053 0.000 2.403 97 Y HA 0.146 4.696 4.550 0.001 0.000 0.291 97 Y C 1.999 177.866 175.900 -0.056 0.000 1.143 97 Y CA 0.938 59.006 58.100 -0.054 0.000 1.257 97 Y CB -0.133 38.291 38.460 -0.059 0.000 0.984 97 Y HN 0.487 nan 8.280 nan 0.000 0.550 98 G N -1.371 107.485 108.800 0.093 0.000 2.151 98 G HA2 -0.021 3.941 3.960 0.003 0.000 0.140 98 G HA3 -0.021 3.941 3.960 0.003 0.000 0.140 98 G C 0.149 175.027 174.900 -0.038 0.000 1.020 98 G CA -0.406 44.703 45.100 0.015 0.000 0.688 98 G HN 0.530 nan 8.290 nan 0.000 0.500 99 A N 0.128 122.918 122.820 -0.049 0.000 2.531 99 A HA 0.498 4.820 4.320 0.003 0.000 0.236 99 A C 1.182 178.633 177.584 -0.223 0.000 1.062 99 A CA 0.973 52.927 52.037 -0.138 0.000 0.760 99 A CB 0.327 19.242 19.000 -0.142 0.000 0.995 99 A HN 0.192 nan 8.150 nan 0.000 0.501 100 D N 0.927 121.126 120.400 -0.335 0.000 2.305 100 D HA 0.170 4.812 4.640 0.003 0.000 0.206 100 D C 0.836 176.711 176.300 -0.709 0.000 0.974 100 D CA 1.574 55.330 54.000 -0.407 0.000 0.871 100 D CB 0.372 40.951 40.800 -0.369 0.000 0.947 100 D HN 0.694 nan 8.370 nan 0.000 0.516 101 G N -0.157 107.965 108.800 -1.131 0.000 2.706 101 G HA2 0.499 4.460 3.960 0.003 0.000 0.297 101 G HA3 0.499 4.460 3.960 0.003 0.000 0.297 101 G C -1.433 172.948 174.900 -0.865 0.000 1.403 101 G CA -0.349 43.695 45.100 -1.760 0.000 0.954 101 G HN -0.077 nan 8.290 nan 0.000 0.500 102 V N 0.675 120.377 119.914 -0.352 0.000 2.487 102 V HA 0.726 4.847 4.120 0.003 0.000 0.298 102 V C 0.262 176.555 176.094 0.332 0.000 1.028 102 V CA -0.759 61.573 62.300 0.053 0.000 0.860 102 V CB 1.625 33.458 31.823 0.017 0.000 0.991 102 V HN 1.192 nan 8.190 nan 0.000 0.427 103 A N 4.593 127.648 122.820 0.393 0.000 2.253 103 A HA 0.704 5.025 4.320 0.003 0.000 0.316 103 A C -0.473 177.255 177.584 0.240 0.000 1.327 103 A CA -0.383 51.845 52.037 0.318 0.000 0.917 103 A CB 1.078 20.218 19.000 0.233 0.000 1.162 103 A HN 0.813 nan 8.150 nan 0.000 0.535 104 V N 4.492 124.533 119.914 0.213 0.000 2.481 104 V HA 0.419 4.541 4.120 0.003 0.000 0.286 104 V C -0.006 176.223 176.094 0.224 0.000 1.042 104 V CA -0.317 62.100 62.300 0.195 0.000 0.928 104 V CB 1.649 33.560 31.823 0.147 0.000 0.986 104 V HN 0.625 nan 8.190 nan 0.000 0.462 105 V N 7.669 127.722 119.914 0.231 0.000 2.488 105 V HA 0.215 4.336 4.120 0.003 0.000 0.277 105 V C 0.171 176.423 176.094 0.263 0.000 1.046 105 V CA -0.276 62.178 62.300 0.256 0.000 0.986 105 V CB 0.849 32.796 31.823 0.207 0.000 0.989 105 V HN 0.766 nan 8.190 nan 0.000 0.475 106 F N 8.392 128.447 119.950 0.174 0.000 2.553 106 F HA 0.277 4.806 4.527 0.002 0.000 0.356 106 F C -1.521 174.380 175.800 0.168 0.000 1.142 106 F CA -1.738 56.359 58.000 0.162 0.000 1.322 106 F CB 0.832 39.936 39.000 0.172 0.000 1.126 106 F HN 0.357 nan 8.300 nan 0.000 0.599 107 P HA 0.007 nan 4.420 nan 0.000 0.244 107 P C -0.470 176.808 177.300 -0.036 0.000 1.769 107 P CA 0.179 63.136 63.100 -0.238 0.000 1.102 107 P CB -0.814 30.706 31.700 -0.300 0.000 1.937 108 Y N 1.815 122.272 120.300 0.262 0.000 2.263 108 Y HA 0.020 4.571 4.550 0.002 0.000 0.292 108 Y C 2.223 178.231 175.900 0.181 0.000 1.130 108 Y CA 0.503 58.811 58.100 0.346 0.000 1.179 108 Y CB -1.066 37.554 38.460 0.268 0.000 0.998 108 Y HN -0.058 nan 8.280 nan 0.000 0.532 109 R N 0.889 121.224 120.500 -0.275 0.000 2.096 109 R HA -0.061 4.281 4.340 0.003 0.000 0.235 109 R C 2.581 178.876 176.300 -0.009 0.000 1.127 109 R CA 1.108 57.156 56.100 -0.087 0.000 0.968 109 R CB -0.522 29.659 30.300 -0.198 0.000 0.861 109 R HN 0.538 nan 8.270 nan 0.000 0.440 110 A N 1.225 124.022 122.820 -0.039 0.000 1.902 110 A HA -0.155 4.167 4.320 0.003 0.000 0.217 110 A C 2.071 179.690 177.584 0.058 0.000 1.181 110 A CA 1.002 53.033 52.037 -0.009 0.000 0.623 110 A CB -0.424 18.545 19.000 -0.051 0.000 0.818 110 A HN 0.246 nan 8.150 nan 0.000 0.443 111 L N -0.494 120.811 121.223 0.136 0.000 2.046 111 L HA -0.143 4.198 4.340 0.003 0.000 0.208 111 L C 2.450 179.411 176.870 0.151 0.000 1.077 111 L CA 2.259 57.222 54.840 0.205 0.000 0.747 111 L CB -0.480 41.818 42.059 0.399 0.000 0.896 111 L HN 0.443 nan 8.230 nan 0.000 0.432 112 M N -0.868 118.824 119.600 0.152 0.000 2.213 112 M HA -0.144 4.337 4.480 0.003 0.000 0.263 112 M C 2.063 178.411 176.300 0.080 0.000 1.062 112 M CA 1.656 57.028 55.300 0.118 0.000 1.105 112 M CB -0.511 32.169 32.600 0.135 0.000 1.385 112 M HN 0.434 nan 8.290 nan 0.000 0.417 113 A N -0.529 122.331 122.820 0.065 0.000 2.208 113 A HA 0.360 4.682 4.320 0.003 0.000 0.209 113 A C 1.722 179.331 177.584 0.042 0.000 1.161 113 A CA 0.986 53.049 52.037 0.043 0.000 0.782 113 A CB -0.499 18.517 19.000 0.027 0.000 0.816 113 A HN 0.640 nan 8.150 nan 0.000 0.477 114 G N -1.094 107.739 108.800 0.054 0.000 2.192 114 G HA2 -0.192 3.769 3.960 0.003 0.000 0.193 114 G HA3 -0.192 3.769 3.960 0.003 0.000 0.193 114 G C -0.077 174.853 174.900 0.051 0.000 0.999 114 G CA 0.051 45.181 45.100 0.050 0.000 0.659 114 G HN 0.450 nan 8.290 nan 0.000 0.503 115 N N 1.225 119.958 118.700 0.055 0.000 2.558 115 N HA 0.371 5.112 4.740 0.003 0.000 0.233 115 N C 1.120 176.677 175.510 0.077 0.000 1.038 115 N CA -0.090 52.989 53.050 0.048 0.000 0.934 115 N CB 0.757 39.258 38.487 0.023 0.000 1.175 115 N HN 0.524 nan 8.380 nan 0.000 0.512 116 E N 1.494 121.746 120.200 0.087 0.000 2.230 116 E HA -0.138 4.213 4.350 0.003 0.000 0.192 116 E C 0.915 177.593 176.600 0.131 0.000 0.987 116 E CA 0.467 56.947 56.400 0.133 0.000 0.841 116 E CB 0.364 30.128 29.700 0.107 0.000 0.783 116 E HN 0.523 nan 8.360 nan 0.000 0.481 117 Q N 0.990 120.839 119.800 0.081 0.000 2.079 117 Q HA -0.105 4.237 4.340 0.003 0.000 0.200 117 Q C 2.070 178.138 176.000 0.114 0.000 0.974 117 Q CA 0.995 56.852 55.803 0.091 0.000 0.840 117 Q CB -0.240 28.524 28.738 0.044 0.000 0.898 117 Q HN 0.164 nan 8.270 nan 0.000 0.430 118 V N -0.241 119.698 119.914 0.042 0.000 2.427 118 V HA -0.101 4.021 4.120 0.003 0.000 0.248 118 V C 1.854 177.899 176.094 -0.081 0.000 1.051 118 V CA 2.196 64.490 62.300 -0.011 0.000 1.048 118 V CB -0.740 31.056 31.823 -0.046 0.000 0.666 118 V HN 0.558 nan 8.190 nan 0.000 0.456 119 G N -1.332 107.370 108.800 -0.162 0.000 2.408 119 G HA2 -0.287 3.674 3.960 0.003 0.000 0.217 119 G HA3 -0.287 3.674 3.960 0.003 0.000 0.217 119 G C 1.514 176.384 174.900 -0.052 0.000 1.150 119 G CA 0.931 45.748 45.100 -0.471 0.000 0.776 119 G HN 0.555 nan 8.290 nan 0.000 0.542 120 F N 2.019 121.982 119.950 0.021 0.000 2.102 120 F HA -0.070 4.459 4.527 0.003 0.000 0.298 120 F C 2.209 178.026 175.800 0.029 0.000 1.105 120 F CA 1.941 59.982 58.000 0.069 0.000 1.239 120 F CB 0.009 39.052 39.000 0.071 0.000 0.991 120 F HN 0.076 nan 8.300 nan 0.000 0.474 121 D N 0.417 120.915 120.400 0.164 0.000 2.144 121 D HA -0.173 4.469 4.640 0.003 0.000 0.200 121 D C 2.333 178.602 176.300 -0.052 0.000 0.978 121 D CA 1.288 55.325 54.000 0.063 0.000 0.833 121 D CB -0.590 40.273 40.800 0.105 0.000 0.961 121 D HN 0.392 nan 8.370 nan 0.000 0.470 122 L N 0.325 121.509 121.223 -0.066 0.000 2.027 122 L HA -0.136 4.205 4.340 0.003 0.000 0.206 122 L C 2.221 179.049 176.870 -0.071 0.000 1.074 122 L CA 0.851 55.648 54.840 -0.071 0.000 0.745 122 L CB -0.025 41.971 42.059 -0.105 0.000 0.898 122 L HN -0.138 nan 8.230 nan 0.000 0.433 123 V N 0.175 120.037 119.914 -0.086 0.000 2.343 123 V HA -0.319 3.803 4.120 0.003 0.000 0.247 123 V C 2.542 178.563 176.094 -0.121 0.000 1.051 123 V CA 2.199 64.468 62.300 -0.053 0.000 1.036 123 V CB -0.640 31.193 31.823 0.017 0.000 0.654 123 V HN 0.481 nan 8.190 nan 0.000 0.451 124 K N 0.299 120.548 120.400 -0.252 0.000 2.097 124 K HA -0.155 4.166 4.320 0.003 0.000 0.206 124 K C 2.169 178.696 176.600 -0.123 0.000 1.049 124 K CA 1.485 57.614 56.287 -0.263 0.000 0.933 124 K CB -0.309 31.933 32.500 -0.429 0.000 0.717 124 K HN 0.423 nan 8.250 nan 0.000 0.442 125 A N 0.566 123.334 122.820 -0.087 0.000 1.898 125 A HA -0.156 4.165 4.320 0.003 0.000 0.216 125 A C 2.351 179.917 177.584 -0.030 0.000 1.181 125 A CA 1.600 53.611 52.037 -0.042 0.000 0.620 125 A CB -0.876 18.109 19.000 -0.026 0.000 0.819 125 A HN 0.555 nan 8.150 nan 0.000 0.442 126 C N -0.944 118.341 119.300 -0.024 0.000 2.450 126 C HA 0.030 4.491 4.460 0.003 0.000 0.279 126 C C 2.648 177.633 174.990 -0.007 0.000 1.335 126 C CA 1.310 60.326 59.018 -0.003 0.000 1.749 126 C CB -0.687 27.065 27.740 0.020 0.000 1.963 126 C HN 0.699 nan 8.230 nan 0.000 0.501 127 K N 1.972 122.360 120.400 -0.020 0.000 2.097 127 K HA -0.148 4.173 4.320 0.003 0.000 0.205 127 K C 1.929 178.514 176.600 -0.024 0.000 1.050 127 K CA 1.653 57.928 56.287 -0.019 0.000 0.938 127 K CB -0.504 31.974 32.500 -0.036 0.000 0.718 127 K HN 0.581 nan 8.250 nan 0.000 0.442 128 E N -0.492 119.690 120.200 -0.030 0.000 2.085 128 E HA -0.208 4.144 4.350 0.003 0.000 0.194 128 E C 1.736 178.324 176.600 -0.020 0.000 0.994 128 E CA 1.264 57.650 56.400 -0.023 0.000 0.801 128 E CB -0.233 29.454 29.700 -0.022 0.000 0.743 128 E HN 0.396 nan 8.360 nan 0.000 0.453 129 A N 0.416 123.224 122.820 -0.020 0.000 1.873 129 A HA -0.181 4.140 4.320 0.003 0.000 0.215 129 A C 2.504 180.072 177.584 -0.026 0.000 1.186 129 A CA 1.404 53.429 52.037 -0.021 0.000 0.616 129 A CB -0.908 18.082 19.000 -0.017 0.000 0.823 129 A HN 0.526 nan 8.150 nan 0.000 0.442 130 C N -1.044 118.240 119.300 -0.026 0.000 2.432 130 C HA 0.075 4.536 4.460 0.003 0.000 0.277 130 C C 3.328 178.294 174.990 -0.040 0.000 1.249 130 C CA 0.804 59.799 59.018 -0.038 0.000 1.725 130 C CB -1.307 26.413 27.740 -0.035 0.000 2.028 130 C HN 0.698 nan 8.230 nan 0.000 0.477 131 A N 0.366 123.169 122.820 -0.029 0.000 1.972 131 A HA 0.089 4.411 4.320 0.003 0.000 0.219 131 A C 2.277 179.845 177.584 -0.027 0.000 1.169 131 A CA 1.867 53.888 52.037 -0.027 0.000 0.635 131 A CB -0.701 18.287 19.000 -0.020 0.000 0.810 131 A HN 0.597 nan 8.150 nan 0.000 0.446 132 A N -0.922 121.883 122.820 -0.026 0.000 2.121 132 A HA 0.350 4.671 4.320 0.003 0.000 0.218 132 A C 1.910 179.477 177.584 -0.029 0.000 1.154 132 A CA 1.528 53.550 52.037 -0.024 0.000 0.679 132 A CB -0.418 18.569 19.000 -0.021 0.000 0.795 132 A HN 1.092 nan 8.150 nan 0.000 0.458 133 A N -1.369 121.429 122.820 -0.036 0.000 2.503 133 A HA 0.417 4.739 4.320 0.003 0.000 0.263 133 A C 0.679 178.233 177.584 -0.051 0.000 1.258 133 A CA 0.431 52.443 52.037 -0.043 0.000 0.936 133 A CB -0.348 18.623 19.000 -0.049 0.000 1.070 133 A HN 0.570 nan 8.150 nan 0.000 0.522 134 N N -0.985 117.686 118.700 -0.048 0.000 2.754 134 N HA -0.144 4.597 4.740 0.003 0.000 0.248 134 N C -0.909 174.553 175.510 -0.079 0.000 1.093 134 N CA 0.988 54.007 53.050 -0.053 0.000 0.699 134 N CB -1.626 36.834 38.487 -0.045 0.000 1.016 134 N HN 0.224 nan 8.380 nan 0.000 0.552 135 V N 1.245 121.104 119.914 -0.092 0.000 2.555 135 V HA 0.476 4.598 4.120 0.003 0.000 0.302 135 V C 0.875 176.888 176.094 -0.135 0.000 1.038 135 V CA -0.881 61.329 62.300 -0.149 0.000 0.887 135 V CB 1.803 33.538 31.823 -0.148 0.000 0.991 135 V HN 0.178 nan 8.190 nan 0.000 0.434 136 L N 4.299 125.405 121.223 -0.194 0.000 2.417 136 L HA 0.408 4.750 4.340 0.003 0.000 0.268 136 L C -0.429 176.429 176.870 -0.019 0.000 1.158 136 L CA -0.240 54.565 54.840 -0.058 0.000 0.819 136 L CB 0.923 43.027 42.059 0.075 0.000 1.112 136 L HN 0.461 nan 8.230 nan 0.000 0.458 137 L N 1.913 123.218 121.223 0.137 0.000 2.319 137 L HA 0.450 4.791 4.340 0.003 0.000 0.281 137 L C -0.376 176.692 176.870 0.329 0.000 1.005 137 L CA 0.319 55.273 54.840 0.190 0.000 0.828 137 L CB 1.626 43.742 42.059 0.094 0.000 1.227 137 L HN 0.501 nan 8.230 nan 0.000 0.415 138 S N 3.122 119.093 115.700 0.451 0.000 2.651 138 S HA 0.801 5.272 4.470 0.003 0.000 0.291 138 S C -0.833 173.891 174.600 0.206 0.000 1.141 138 S CA -0.636 57.757 58.200 0.322 0.000 1.027 138 S CB 1.988 65.294 63.200 0.177 0.000 1.043 138 S HN 0.409 nan 8.310 nan 0.000 0.530 139 V N 2.632 122.631 119.914 0.143 0.000 2.483 139 V HA 0.420 4.542 4.120 0.003 0.000 0.297 139 V C -0.644 175.515 176.094 0.109 0.000 1.027 139 V CA -0.538 61.857 62.300 0.158 0.000 0.855 139 V CB 1.328 33.264 31.823 0.188 0.000 0.995 139 V HN 0.751 nan 8.190 nan 0.000 0.424 140 I N 6.003 126.655 120.570 0.138 0.000 2.312 140 I HA 0.296 4.468 4.170 0.003 0.000 0.291 140 I C 1.268 177.465 176.117 0.134 0.000 1.031 140 I CA -0.101 61.255 61.300 0.092 0.000 1.293 140 I CB 1.233 39.310 38.000 0.128 0.000 1.403 140 I HN 0.733 nan 8.210 nan 0.000 0.484 141 I N 1.722 122.311 120.570 0.032 0.000 3.603 141 I HA 0.260 4.432 4.170 0.003 0.000 0.297 141 I C 0.431 176.505 176.117 -0.072 0.000 1.269 141 I CA 0.060 61.357 61.300 -0.005 0.000 1.361 141 I CB -0.034 37.864 38.000 -0.169 0.000 1.063 141 I HN 0.627 nan 8.210 nan 0.000 0.448 142 E N 2.346 122.462 120.200 -0.141 0.000 2.313 142 E HA -0.188 4.164 4.350 0.003 0.000 0.190 142 E C 1.030 177.455 176.600 -0.291 0.000 1.406 142 E CA 0.741 56.947 56.400 -0.323 0.000 0.668 142 E CB -1.361 27.881 29.700 -0.764 0.000 1.135 142 E HN 0.771 nan 8.360 nan 0.000 0.375 143 T N -2.427 112.039 114.554 -0.148 0.000 2.803 143 T HA -0.153 4.198 4.350 0.003 0.000 0.269 143 T C 1.905 176.551 174.700 -0.090 0.000 1.052 143 T CA 1.233 63.279 62.100 -0.090 0.000 1.136 143 T CB -0.271 68.580 68.868 -0.028 0.000 0.864 143 T HN 0.450 nan 8.240 nan 0.000 0.467 144 G N 0.959 109.698 108.800 -0.101 0.000 2.471 144 G HA2 -0.094 3.867 3.960 0.003 0.000 0.219 144 G HA3 -0.094 3.867 3.960 0.003 0.000 0.219 144 G C 1.670 176.519 174.900 -0.085 0.000 1.125 144 G CA 0.368 45.426 45.100 -0.070 0.000 0.775 144 G HN 0.461 nan 8.290 nan 0.000 0.548 145 E N 0.078 120.173 120.200 -0.174 0.000 2.166 145 E HA 0.139 4.490 4.350 0.003 0.000 0.192 145 E C 2.669 179.235 176.600 -0.057 0.000 0.967 145 E CA -0.032 56.290 56.400 -0.131 0.000 0.840 145 E CB -0.144 29.396 29.700 -0.268 0.000 0.795 145 E HN 0.396 nan 8.360 nan 0.000 0.470 146 L N 0.692 121.858 121.223 -0.096 0.000 2.056 146 L HA -0.177 4.165 4.340 0.003 0.000 0.207 146 L C 1.517 178.392 176.870 0.008 0.000 1.078 146 L CA 1.271 56.110 54.840 -0.002 0.000 0.749 146 L CB -0.267 41.780 42.059 -0.019 0.000 0.901 146 L HN 0.113 nan 8.230 nan 0.000 0.433 147 K N -1.031 119.361 120.400 -0.012 0.000 7.382 147 K HA -0.320 4.002 4.320 0.003 0.000 0.476 147 K C 0.535 177.138 176.600 0.005 0.000 0.371 147 K CA 2.049 58.336 56.287 -0.001 0.000 1.942 147 K CB -1.302 31.203 32.500 0.010 0.000 0.717 147 K HN 0.472 nan 8.250 nan 0.000 0.835 148 D N 0.700 121.107 120.400 0.011 0.000 2.302 148 D HA 0.066 4.708 4.640 0.003 0.000 0.248 148 D C 0.973 177.276 176.300 0.005 0.000 1.094 148 D CA 0.204 54.210 54.000 0.010 0.000 0.897 148 D CB 1.304 42.114 40.800 0.017 0.000 1.200 148 D HN 0.290 nan 8.370 nan 0.000 0.429 149 E N 2.761 122.962 120.200 0.002 0.000 2.085 149 E HA -0.285 4.066 4.350 0.003 0.000 0.194 149 E C 1.693 178.291 176.600 -0.004 0.000 0.994 149 E CA 1.307 57.705 56.400 -0.004 0.000 0.801 149 E CB -0.153 29.543 29.700 -0.007 0.000 0.743 149 E HN 0.611 nan 8.360 nan 0.000 0.453 150 A N 0.791 123.613 122.820 0.002 0.000 1.969 150 A HA -0.110 4.211 4.320 0.003 0.000 0.218 150 A C 2.184 179.773 177.584 0.008 0.000 1.169 150 A CA 1.000 53.040 52.037 0.005 0.000 0.635 150 A CB -0.490 18.517 19.000 0.011 0.000 0.810 150 A HN 0.329 nan 8.150 nan 0.000 0.445 151 L N -0.716 120.515 121.223 0.013 0.000 2.109 151 L HA -0.097 4.245 4.340 0.003 0.000 0.207 151 L C 2.399 179.263 176.870 -0.010 0.000 1.086 151 L CA 0.890 55.742 54.840 0.020 0.000 0.760 151 L CB -0.374 41.709 42.059 0.039 0.000 0.910 151 L HN 0.366 nan 8.230 nan 0.000 0.437 152 I N -0.558 120.001 120.570 -0.019 0.000 2.226 152 I HA -0.302 3.870 4.170 0.003 0.000 0.245 152 I C 2.731 178.820 176.117 -0.046 0.000 1.100 152 I CA 1.269 62.545 61.300 -0.039 0.000 1.374 152 I CB -0.306 37.680 38.000 -0.024 0.000 1.057 152 I HN 0.207 nan 8.210 nan 0.000 0.413 153 R N 0.610 121.094 120.500 -0.027 0.000 2.073 153 R HA -0.213 4.129 4.340 0.003 0.000 0.234 153 R C 2.336 178.622 176.300 -0.023 0.000 1.134 153 R CA 1.396 57.483 56.100 -0.022 0.000 0.952 153 R CB -0.354 29.939 30.300 -0.012 0.000 0.850 153 R HN 0.124 nan 8.270 nan 0.000 0.433 154 K N 1.064 121.455 120.400 -0.015 0.000 2.026 154 K HA -0.066 4.256 4.320 0.003 0.000 0.208 154 K C 1.889 178.463 176.600 -0.043 0.000 1.048 154 K CA 1.714 58.002 56.287 0.002 0.000 0.929 154 K CB -0.382 32.138 32.500 0.033 0.000 0.713 154 K HN 0.146 nan 8.250 nan 0.000 0.439 155 A N -0.080 122.651 122.820 -0.149 0.000 1.933 155 A HA -0.123 4.199 4.320 0.003 0.000 0.218 155 A C 2.251 179.602 177.584 -0.389 0.000 1.175 155 A CA 2.106 53.852 52.037 -0.484 0.000 0.628 155 A CB -0.811 17.805 19.000 -0.640 0.000 0.814 155 A HN 0.373 nan 8.150 nan 0.000 0.444 156 S N -0.669 114.920 115.700 -0.185 0.000 2.356 156 S HA -0.192 4.279 4.470 0.003 0.000 0.223 156 S C 1.970 176.562 174.600 -0.014 0.000 1.032 156 S CA 1.438 59.590 58.200 -0.079 0.000 1.005 156 S CB -0.296 62.890 63.200 -0.024 0.000 0.867 156 S HN 0.761 nan 8.310 nan 0.000 0.449 157 E N 0.865 121.068 120.200 0.004 0.000 2.051 157 E HA -0.145 4.206 4.350 0.003 0.000 0.192 157 E C 1.986 178.652 176.600 0.109 0.000 0.991 157 E CA 1.129 57.560 56.400 0.053 0.000 0.799 157 E CB -0.194 29.534 29.700 0.047 0.000 0.748 157 E HN 0.483 nan 8.360 nan 0.000 0.449 158 I N 0.654 121.303 120.570 0.131 0.000 2.179 158 I HA -0.256 3.915 4.170 0.003 0.000 0.242 158 I C 2.577 178.868 176.117 0.289 0.000 1.088 158 I CA 0.938 62.404 61.300 0.276 0.000 1.357 158 I CB -0.217 38.013 38.000 0.385 0.000 1.051 158 I HN 0.077 nan 8.210 nan 0.000 0.409 159 S N 0.840 116.657 115.700 0.196 0.000 2.370 159 S HA -0.159 4.312 4.470 0.003 0.000 0.226 159 S C 2.011 176.682 174.600 0.117 0.000 1.033 159 S CA 1.410 59.717 58.200 0.180 0.000 1.011 159 S CB -0.345 62.911 63.200 0.094 0.000 0.852 159 S HN 0.322 nan 8.310 nan 0.000 0.457 160 I N 1.256 121.888 120.570 0.102 0.000 2.179 160 I HA -0.212 3.959 4.170 0.003 0.000 0.242 160 I C 2.365 178.547 176.117 0.109 0.000 1.088 160 I CA 1.234 62.588 61.300 0.089 0.000 1.357 160 I CB -0.255 37.794 38.000 0.081 0.000 1.051 160 I HN 0.207 nan 8.210 nan 0.000 0.409 161 K N 0.753 121.253 120.400 0.166 0.000 2.152 161 K HA -0.135 4.186 4.320 0.003 0.000 0.206 161 K C 1.999 178.745 176.600 0.243 0.000 1.048 161 K CA 1.491 57.926 56.287 0.247 0.000 0.933 161 K CB -0.229 32.477 32.500 0.342 0.000 0.721 161 K HN 0.325 nan 8.250 nan 0.000 0.447 162 A N 0.111 122.965 122.820 0.057 0.000 2.208 162 A HA 0.158 4.480 4.320 0.003 0.000 0.209 162 A C 1.320 178.796 177.584 -0.181 0.000 1.161 162 A CA 0.979 52.784 52.037 -0.387 0.000 0.782 162 A CB -0.071 18.604 19.000 -0.541 0.000 0.816 162 A HN 0.425 nan 8.150 nan 0.000 0.477 163 G N -2.229 106.548 108.800 -0.038 0.000 2.148 163 G HA2 0.212 4.174 3.960 0.003 0.000 0.157 163 G HA3 0.212 4.174 3.960 0.003 0.000 0.157 163 G C 0.319 175.219 174.900 0.000 0.000 1.012 163 G CA -0.015 45.075 45.100 -0.017 0.000 0.677 163 G HN 1.468 nan 8.290 nan 0.000 0.506 164 A N 0.324 123.159 122.820 0.024 0.000 2.565 164 A HA 0.454 4.775 4.320 0.003 0.000 0.237 164 A C 1.255 178.838 177.584 -0.002 0.000 1.053 164 A CA 1.077 53.140 52.037 0.042 0.000 0.755 164 A CB 0.282 19.325 19.000 0.071 0.000 0.980 164 A HN 0.252 nan 8.150 nan 0.000 0.506 165 D N 0.439 120.824 120.400 -0.025 0.000 2.289 165 D HA 0.062 4.703 4.640 0.003 0.000 0.207 165 D C -0.043 175.929 176.300 -0.546 0.000 0.966 165 D CA 1.466 55.335 54.000 -0.218 0.000 0.868 165 D CB 0.081 40.774 40.800 -0.178 0.000 0.943 165 D HN 0.792 nan 8.370 nan 0.000 0.514 166 H N -1.338 117.754 119.070 0.037 0.000 3.016 166 H HA 0.479 5.037 4.556 0.003 0.000 0.362 166 H C -0.472 174.844 175.328 -0.021 0.000 1.233 166 H CA -0.870 55.160 56.048 -0.029 0.000 1.124 166 H CB 2.032 31.697 29.762 -0.163 0.000 1.850 166 H HN -0.181 nan 8.280 nan 0.000 0.549 167 I N -0.552 120.080 120.570 0.104 0.000 2.530 167 I HA 0.802 4.973 4.170 0.003 0.000 0.297 167 I C -1.113 174.951 176.117 -0.088 0.000 1.011 167 I CA -1.169 60.165 61.300 0.057 0.000 1.107 167 I CB 1.946 40.013 38.000 0.110 0.000 1.285 167 I HN 0.195 nan 8.210 nan 0.000 0.436 168 V N 3.489 123.324 119.914 -0.133 0.000 2.656 168 V HA 0.286 4.407 4.120 0.003 0.000 0.307 168 V C 1.115 177.101 176.094 -0.180 0.000 1.051 168 V CA -0.034 62.081 62.300 -0.308 0.000 0.893 168 V CB 1.930 33.579 31.823 -0.290 0.000 0.999 168 V HN 0.996 nan 8.190 nan 0.000 0.426 169 T N 0.247 114.663 114.554 -0.229 0.000 2.777 169 T HA 0.014 4.366 4.350 0.003 0.000 0.266 169 T C 0.649 175.294 174.700 -0.090 0.000 1.040 169 T CA 1.086 63.136 62.100 -0.082 0.000 1.141 169 T CB 0.018 68.859 68.868 -0.045 0.000 0.868 169 T HN 0.599 nan 8.240 nan 0.000 0.444 170 S N -0.138 115.495 115.700 -0.112 0.000 2.570 170 S HA 0.468 4.939 4.470 0.003 0.000 0.270 170 S C 0.835 175.424 174.600 -0.018 0.000 1.149 170 S CA -0.310 57.846 58.200 -0.073 0.000 0.837 170 S CB 1.883 65.042 63.200 -0.069 0.000 1.124 170 S HN 0.506 nan 8.310 nan 0.000 0.465 171 T N -1.413 113.155 114.554 0.025 0.000 3.043 171 T HA 0.328 4.679 4.350 0.003 0.000 0.263 171 T C 1.552 176.362 174.700 0.184 0.000 1.094 171 T CA 0.971 63.169 62.100 0.163 0.000 1.127 171 T CB -0.425 68.419 68.868 -0.041 0.000 0.905 171 T HN 1.836 nan 8.240 nan 0.000 0.490 172 G N 1.566 110.409 108.800 0.071 0.000 2.179 172 G HA2 -0.241 3.720 3.960 0.003 0.000 0.260 172 G HA3 -0.241 3.720 3.960 0.003 0.000 0.260 172 G C 0.836 175.783 174.900 0.079 0.000 0.977 172 G CA 0.382 45.529 45.100 0.080 0.000 0.641 172 G HN 0.505 nan 8.290 nan 0.000 0.533 173 K N -0.165 120.256 120.400 0.036 0.000 2.358 173 K HA 0.400 4.721 4.320 0.003 0.000 0.200 173 K C 1.056 177.654 176.600 -0.004 0.000 1.030 173 K CA 0.892 57.183 56.287 0.008 0.000 1.097 173 K CB 0.979 33.431 32.500 -0.080 0.000 0.862 173 K HN 0.938 nan 8.250 nan 0.000 0.534 174 V N -3.598 116.311 119.914 -0.007 0.000 3.103 174 V HA 0.668 4.790 4.120 0.003 0.000 0.318 174 V C 1.291 177.388 176.094 0.005 0.000 1.114 174 V CA -0.537 61.762 62.300 -0.001 0.000 1.020 174 V CB 1.577 33.391 31.823 -0.016 0.000 1.085 174 V HN -0.070 nan 8.190 nan 0.000 0.446 175 A N 1.360 124.186 122.820 0.010 0.000 1.898 175 A HA 0.177 4.499 4.320 0.003 0.000 0.216 175 A C 1.060 178.652 177.584 0.013 0.000 1.181 175 A CA 1.577 53.623 52.037 0.015 0.000 0.620 175 A CB -0.480 18.530 19.000 0.017 0.000 0.819 175 A HN 0.979 nan 8.150 nan 0.000 0.442 176 V N -0.099 119.817 119.914 0.004 0.000 2.407 176 V HA 0.563 4.685 4.120 0.003 0.000 0.278 176 V C 0.957 177.050 176.094 -0.003 0.000 1.037 176 V CA -0.080 62.224 62.300 0.007 0.000 0.900 176 V CB 0.788 32.614 31.823 0.004 0.000 0.983 176 V HN 0.485 nan 8.190 nan 0.000 0.459 177 G N 3.011 111.817 108.800 0.011 0.000 2.940 177 G HA2 0.669 4.631 3.960 0.003 0.000 0.164 177 G HA3 0.669 4.631 3.960 0.003 0.000 0.164 177 G C 0.139 175.051 174.900 0.020 0.000 1.326 177 G CA -0.145 44.955 45.100 -0.001 0.000 1.020 177 G HN 0.990 nan 8.290 nan 0.000 0.586 178 A N -0.460 122.367 122.820 0.012 0.000 2.520 178 A HA 0.534 4.856 4.320 0.003 0.000 0.235 178 A C 0.760 178.464 177.584 0.199 0.000 1.065 178 A CA 0.994 53.067 52.037 0.061 0.000 0.764 178 A CB -0.382 18.555 19.000 -0.105 0.000 1.002 178 A HN 1.484 nan 8.150 nan 0.000 0.502 179 T N -0.901 113.805 114.554 0.254 0.000 2.916 179 T HA 0.626 4.977 4.350 0.003 0.000 0.292 179 T C -2.440 172.472 174.700 0.355 0.000 1.064 179 T CA -1.702 60.560 62.100 0.270 0.000 1.011 179 T CB 1.724 70.669 68.868 0.129 0.000 1.152 179 T HN 0.206 nan 8.240 nan 0.000 0.510 180 P HA -0.066 nan 4.420 nan 0.000 0.218 180 P C 0.921 178.262 177.300 0.068 0.000 1.148 180 P CA 1.109 64.225 63.100 0.027 0.000 0.822 180 P CB 0.099 31.718 31.700 -0.134 0.000 0.784 181 E N -0.622 119.611 120.200 0.056 0.000 2.072 181 E HA -0.117 4.235 4.350 0.003 0.000 0.190 181 E C 2.145 178.766 176.600 0.035 0.000 0.982 181 E CA 1.614 58.031 56.400 0.028 0.000 0.803 181 E CB -1.165 28.545 29.700 0.016 0.000 0.755 181 E HN 0.305 nan 8.360 nan 0.000 0.453 182 S N 0.739 116.482 115.700 0.072 0.000 2.406 182 S HA 0.007 4.479 4.470 0.003 0.000 0.228 182 S C 2.220 176.856 174.600 0.059 0.000 1.020 182 S CA 0.728 58.964 58.200 0.061 0.000 0.965 182 S CB -0.339 62.904 63.200 0.073 0.000 0.798 182 S HN 0.269 nan 8.310 nan 0.000 0.488 183 A N 2.586 125.487 122.820 0.135 0.000 1.902 183 A HA -0.060 4.261 4.320 0.003 0.000 0.217 183 A C 2.341 179.770 177.584 -0.258 0.000 1.181 183 A CA 1.569 53.605 52.037 -0.002 0.000 0.623 183 A CB -0.780 18.454 19.000 0.390 0.000 0.818 183 A HN 0.604 nan 8.150 nan 0.000 0.443 184 R N -0.287 120.157 120.500 -0.092 0.000 2.075 184 R HA -0.059 4.283 4.340 0.003 0.000 0.232 184 R C 1.926 178.144 176.300 -0.138 0.000 1.126 184 R CA 1.644 57.670 56.100 -0.124 0.000 0.963 184 R CB -0.408 29.846 30.300 -0.077 0.000 0.858 184 R HN 0.528 nan 8.270 nan 0.000 0.435 185 I N 0.581 121.096 120.570 -0.092 0.000 2.179 185 I HA -0.330 3.842 4.170 0.003 0.000 0.242 185 I C 2.462 178.525 176.117 -0.090 0.000 1.088 185 I CA 1.553 62.808 61.300 -0.074 0.000 1.357 185 I CB -0.156 37.821 38.000 -0.040 0.000 1.051 185 I HN 0.284 nan 8.210 nan 0.000 0.409 186 M N -0.616 118.912 119.600 -0.120 0.000 2.132 186 M HA -0.208 4.273 4.480 0.003 0.000 0.263 186 M C 2.406 178.628 176.300 -0.130 0.000 1.065 186 M CA 1.829 57.073 55.300 -0.094 0.000 1.122 186 M CB -0.278 32.312 32.600 -0.017 0.000 1.365 186 M HN 0.221 nan 8.290 nan 0.000 0.411 187 M N -0.490 118.939 119.600 -0.286 0.000 2.229 187 M HA -0.172 4.309 4.480 0.003 0.000 0.264 187 M C 1.771 178.050 176.300 -0.035 0.000 1.063 187 M CA 1.507 56.740 55.300 -0.112 0.000 1.114 187 M CB -0.440 32.085 32.600 -0.125 0.000 1.387 187 M HN 0.249 nan 8.290 nan 0.000 0.420 188 E N -0.138 119.994 120.200 -0.114 0.000 2.110 188 E HA -0.165 4.186 4.350 0.003 0.000 0.193 188 E C 2.011 178.588 176.600 -0.039 0.000 0.988 188 E CA 1.276 57.613 56.400 -0.104 0.000 0.804 188 E CB -0.083 29.553 29.700 -0.105 0.000 0.745 188 E HN 0.300 nan 8.360 nan 0.000 0.458 189 V N 1.425 121.328 119.914 -0.018 0.000 2.295 189 V HA -0.280 3.841 4.120 0.003 0.000 0.246 189 V C 2.241 178.362 176.094 0.045 0.000 1.049 189 V CA 1.596 63.902 62.300 0.009 0.000 1.024 189 V CB -0.431 31.398 31.823 0.011 0.000 0.648 189 V HN 0.276 nan 8.190 nan 0.000 0.447 190 I N -0.351 120.267 120.570 0.080 0.000 2.118 190 I HA -0.316 3.855 4.170 0.003 0.000 0.241 190 I C 2.792 178.990 176.117 0.134 0.000 1.070 190 I CA 2.086 63.450 61.300 0.108 0.000 1.327 190 I CB -0.490 37.576 38.000 0.110 0.000 1.034 190 I HN 0.234 nan 8.210 nan 0.000 0.405 191 R N 0.859 121.481 120.500 0.203 0.000 2.073 191 R HA -0.207 4.134 4.340 0.003 0.000 0.234 191 R C 1.877 178.199 176.300 0.037 0.000 1.134 191 R CA 2.200 58.382 56.100 0.136 0.000 0.952 191 R CB -0.225 30.005 30.300 -0.116 0.000 0.850 191 R HN 0.312 nan 8.270 nan 0.000 0.433 192 D N 0.123 120.527 120.400 0.008 0.000 2.178 192 D HA -0.131 4.511 4.640 0.003 0.000 0.202 192 D C 1.782 178.090 176.300 0.015 0.000 0.974 192 D CA 1.244 55.242 54.000 -0.003 0.000 0.841 192 D CB -0.044 40.748 40.800 -0.012 0.000 0.953 192 D HN 0.341 nan 8.370 nan 0.000 0.478 193 M N -0.794 118.824 119.600 0.030 0.000 2.619 193 M HA 0.110 4.591 4.480 0.003 0.000 0.251 193 M C 1.089 177.413 176.300 0.040 0.000 1.106 193 M CA 0.634 55.956 55.300 0.037 0.000 1.086 193 M CB 0.370 32.998 32.600 0.047 0.000 1.465 193 M HN 0.058 nan 8.290 nan 0.000 0.506 194 G N 1.330 110.156 108.800 0.043 0.000 2.176 194 G HA2 -0.210 3.751 3.960 0.003 0.000 0.252 194 G HA3 -0.210 3.751 3.960 0.003 0.000 0.252 194 G C 0.424 175.353 174.900 0.048 0.000 1.024 194 G CA 0.363 45.489 45.100 0.043 0.000 0.755 194 G HN 0.565 nan 8.290 nan 0.000 0.507 195 V N -1.654 118.291 119.914 0.053 0.000 3.271 195 V HA 0.397 4.519 4.120 0.003 0.000 0.327 195 V C 1.916 178.052 176.094 0.071 0.000 1.389 195 V CA 1.004 63.342 62.300 0.062 0.000 1.156 195 V CB 0.601 32.464 31.823 0.067 0.000 1.103 195 V HN 0.497 nan 8.190 nan 0.000 0.453 196 E N 1.823 122.031 120.200 0.013 0.000 2.265 196 E HA -0.265 4.086 4.350 0.003 0.000 0.196 196 E C 1.528 178.263 176.600 0.225 0.000 0.996 196 E CA 1.436 57.819 56.400 -0.029 0.000 0.832 196 E CB -0.263 29.095 29.700 -0.570 0.000 0.756 196 E HN 0.698 nan 8.360 nan 0.000 0.491 197 K N 0.412 120.904 120.400 0.153 0.000 2.217 197 K HA -0.030 4.292 4.320 0.003 0.000 0.202 197 K C 1.869 178.670 176.600 0.335 0.000 1.051 197 K CA 1.684 58.096 56.287 0.208 0.000 0.952 197 K CB 0.087 32.664 32.500 0.128 0.000 0.736 197 K HN 0.361 nan 8.250 nan 0.000 0.453 198 T N -3.101 111.576 114.554 0.205 0.000 3.010 198 T HA 0.209 4.560 4.350 0.003 0.000 0.257 198 T C 0.249 174.971 174.700 0.037 0.000 1.020 198 T CA -0.454 61.708 62.100 0.103 0.000 0.938 198 T CB 0.492 69.395 68.868 0.059 0.000 1.049 198 T HN -0.220 nan 8.240 nan 0.000 0.522 199 V N 1.457 121.445 119.914 0.123 0.000 2.525 199 V HA 0.778 4.900 4.120 0.003 0.000 0.299 199 V C 0.653 176.865 176.094 0.197 0.000 1.034 199 V CA -0.855 61.480 62.300 0.059 0.000 0.863 199 V CB 1.361 33.237 31.823 0.087 0.000 0.999 199 V HN 0.513 nan 8.190 nan 0.000 0.423 200 G N 2.508 111.338 108.800 0.050 0.000 2.557 200 G HA2 0.713 4.674 3.960 0.003 0.000 0.302 200 G HA3 0.713 4.674 3.960 0.003 0.000 0.302 200 G C -1.516 173.550 174.900 0.276 0.000 1.311 200 G CA -0.413 44.815 45.100 0.213 0.000 1.030 200 G HN 0.527 nan 8.290 nan 0.000 0.509 201 F N -0.706 119.225 119.950 -0.031 0.000 2.578 201 F HA 0.730 5.259 4.527 0.003 0.000 0.311 201 F C -1.057 174.337 175.800 -0.676 0.000 1.094 201 F CA -1.460 56.419 58.000 -0.200 0.000 0.923 201 F CB 1.839 40.845 39.000 0.011 0.000 1.230 201 F HN 0.254 nan 8.300 nan 0.000 0.450 202 I N 7.281 126.766 120.570 -1.808 0.000 2.497 202 I HA 0.318 4.489 4.170 0.003 0.000 0.284 202 I C -2.615 172.509 176.117 -1.655 0.000 1.060 202 I CA -1.933 58.396 61.300 -1.618 0.000 1.071 202 I CB 2.333 39.671 38.000 -1.103 0.000 1.216 202 I HN 0.337 nan 8.210 nan 0.000 0.442 203 P HA 0.406 nan 4.420 nan 0.000 0.281 203 P C -0.989 175.960 177.300 -0.584 0.000 1.252 203 P CA -0.113 62.477 63.100 -0.851 0.000 0.778 203 P CB 1.849 33.007 31.700 -0.903 0.000 0.895 204 A N 2.061 124.640 122.820 -0.401 0.000 2.572 204 A HA 0.832 5.154 4.320 0.003 0.000 0.295 204 A C -0.150 177.345 177.584 -0.149 0.000 1.072 204 A CA -0.400 51.476 52.037 -0.269 0.000 0.691 204 A CB 1.219 20.032 19.000 -0.310 0.000 1.291 204 A HN 0.829 nan 8.150 nan 0.000 0.404 205 G N -0.393 108.357 108.800 -0.083 0.000 3.251 205 G HA2 0.495 4.457 3.960 0.003 0.000 0.680 205 G HA3 0.495 4.457 3.960 0.003 0.000 0.680 205 G C 1.282 176.181 174.900 -0.001 0.000 1.129 205 G CA 0.854 45.939 45.100 -0.026 0.000 0.994 205 G HN 2.895 nan 8.290 nan 0.000 0.450 206 G N -0.784 108.027 108.800 0.018 0.000 2.162 206 G HA2 -0.011 3.951 3.960 0.003 0.000 0.260 206 G HA3 -0.011 3.951 3.960 0.003 0.000 0.260 206 G C 0.584 175.521 174.900 0.062 0.000 0.976 206 G CA 0.612 45.735 45.100 0.039 0.000 0.655 206 G HN 1.984 nan 8.290 nan 0.000 0.533 207 V N 1.125 121.070 119.914 0.052 0.000 2.356 207 V HA 0.364 4.485 4.120 0.003 0.000 0.258 207 V C 1.479 177.597 176.094 0.040 0.000 1.065 207 V CA 0.289 62.646 62.300 0.094 0.000 0.935 207 V CB 0.819 32.699 31.823 0.095 0.000 1.061 207 V HN 0.433 nan 8.190 nan 0.000 0.484 208 R N 2.036 122.563 120.500 0.045 0.000 2.221 208 R HA 0.138 4.479 4.340 0.003 0.000 0.195 208 R C 0.912 177.208 176.300 -0.007 0.000 0.956 208 R CA 0.657 56.766 56.100 0.015 0.000 1.064 208 R CB 0.677 30.991 30.300 0.024 0.000 1.049 208 R HN 0.738 nan 8.270 nan 0.000 0.534 209 T N -3.476 111.077 114.554 -0.002 0.000 2.924 209 T HA 0.541 4.892 4.350 0.003 0.000 0.291 209 T C 1.063 175.737 174.700 -0.044 0.000 1.045 209 T CA -0.364 61.725 62.100 -0.019 0.000 1.015 209 T CB 2.264 71.130 68.868 -0.004 0.000 1.103 209 T HN 0.015 nan 8.240 nan 0.000 0.496 210 A N 1.097 123.887 122.820 -0.051 0.000 1.948 210 A HA -0.099 4.223 4.320 0.003 0.000 0.220 210 A C 2.024 179.583 177.584 -0.042 0.000 1.177 210 A CA 2.070 54.069 52.037 -0.063 0.000 0.636 210 A CB -1.108 17.866 19.000 -0.043 0.000 0.815 210 A HN 0.930 nan 8.150 nan 0.000 0.449 211 E N 0.322 120.509 120.200 -0.022 0.000 2.106 211 E HA -0.121 4.231 4.350 0.003 0.000 0.192 211 E C 1.571 178.167 176.600 -0.008 0.000 0.984 211 E CA 1.227 57.618 56.400 -0.014 0.000 0.806 211 E CB -0.199 29.493 29.700 -0.013 0.000 0.750 211 E HN 0.580 nan 8.360 nan 0.000 0.458 212 D N 0.240 120.648 120.400 0.012 0.000 2.097 212 D HA -0.133 4.509 4.640 0.003 0.000 0.195 212 D C 1.876 178.275 176.300 0.165 0.000 0.989 212 D CA 1.535 55.573 54.000 0.064 0.000 0.827 212 D CB -0.379 40.517 40.800 0.159 0.000 0.966 212 D HN 0.209 nan 8.370 nan 0.000 0.456 213 A N 0.836 123.701 122.820 0.075 0.000 1.933 213 A HA -0.244 4.078 4.320 0.003 0.000 0.218 213 A C 2.141 179.838 177.584 0.188 0.000 1.175 213 A CA 1.844 53.883 52.037 0.004 0.000 0.628 213 A CB -0.721 17.956 19.000 -0.538 0.000 0.814 213 A HN 0.272 nan 8.150 nan 0.000 0.444 214 Q N -0.209 119.632 119.800 0.069 0.000 2.124 214 Q HA -0.208 4.134 4.340 0.003 0.000 0.202 214 Q C 1.943 177.990 176.000 0.078 0.000 0.977 214 Q CA 1.839 57.683 55.803 0.069 0.000 0.850 214 Q CB -0.126 28.623 28.738 0.019 0.000 0.901 214 Q HN 0.690 nan 8.270 nan 0.000 0.429 215 K N -0.539 119.872 120.400 0.020 0.000 2.026 215 K HA -0.175 4.147 4.320 0.003 0.000 0.208 215 K C 1.969 178.550 176.600 -0.031 0.000 1.048 215 K CA 1.645 57.886 56.287 -0.077 0.000 0.929 215 K CB -0.198 32.166 32.500 -0.226 0.000 0.713 215 K HN 0.262 nan 8.250 nan 0.000 0.439 216 Y N 1.013 121.465 120.300 0.253 0.000 2.181 216 Y HA -0.150 4.402 4.550 0.003 0.000 0.288 216 Y C 2.041 178.110 175.900 0.280 0.000 1.146 216 Y CA 0.986 59.294 58.100 0.347 0.000 1.164 216 Y CB -0.329 38.461 38.460 0.551 0.000 0.982 216 Y HN -0.018 nan 8.280 nan 0.000 0.515 217 L N -1.124 120.319 121.223 0.367 0.000 2.217 217 L HA -0.154 4.188 4.340 0.003 0.000 0.211 217 L C 2.524 179.440 176.870 0.077 0.000 1.107 217 L CA 0.820 55.719 54.840 0.098 0.000 0.783 217 L CB -0.565 41.564 42.059 0.116 0.000 0.919 217 L HN 0.224 nan 8.230 nan 0.000 0.442 218 A N 0.182 123.054 122.820 0.087 0.000 1.969 218 A HA -0.139 4.183 4.320 0.003 0.000 0.218 218 A C 2.150 179.754 177.584 0.034 0.000 1.169 218 A CA 1.195 53.257 52.037 0.042 0.000 0.635 218 A CB -0.467 18.543 19.000 0.018 0.000 0.810 218 A HN 0.354 nan 8.150 nan 0.000 0.445 219 I N -0.336 120.271 120.570 0.061 0.000 2.252 219 I HA -0.237 3.934 4.170 0.003 0.000 0.245 219 I C 2.967 179.107 176.117 0.037 0.000 1.102 219 I CA 0.969 62.286 61.300 0.029 0.000 1.385 219 I CB -0.341 37.693 38.000 0.056 0.000 1.064 219 I HN 0.339 nan 8.210 nan 0.000 0.414 220 A N 0.632 123.554 122.820 0.171 0.000 1.877 220 A HA -0.248 4.073 4.320 0.003 0.000 0.216 220 A C 1.948 179.659 177.584 0.212 0.000 1.186 220 A CA 2.177 54.407 52.037 0.321 0.000 0.620 220 A CB -0.632 18.636 19.000 0.447 0.000 0.822 220 A HN 0.331 nan 8.150 nan 0.000 0.443 221 D N -0.754 119.721 120.400 0.125 0.000 2.144 221 D HA -0.147 4.495 4.640 0.003 0.000 0.199 221 D C 1.917 178.221 176.300 0.006 0.000 0.984 221 D CA 1.401 55.455 54.000 0.090 0.000 0.834 221 D CB -0.319 40.513 40.800 0.055 0.000 0.955 221 D HN 0.739 nan 8.370 nan 0.000 0.465 222 E N 0.191 120.363 120.200 -0.047 0.000 2.077 222 E HA -0.129 4.222 4.350 0.003 0.000 0.193 222 E C 2.110 178.579 176.600 -0.219 0.000 0.989 222 E CA 0.621 56.957 56.400 -0.107 0.000 0.800 222 E CB -0.038 29.601 29.700 -0.103 0.000 0.746 222 E HN 0.238 nan 8.360 nan 0.000 0.452 223 L N -0.743 120.253 121.223 -0.378 0.000 2.209 223 L HA -0.016 4.325 4.340 0.003 0.000 0.207 223 L C 1.402 177.715 176.870 -0.928 0.000 1.094 223 L CA 0.546 54.933 54.840 -0.756 0.000 0.790 223 L CB 0.097 41.464 42.059 -1.153 0.000 0.932 223 L HN 0.150 nan 8.230 nan 0.000 0.447 224 F N -0.747 119.059 119.950 -0.241 0.000 2.728 224 F HA 0.454 4.983 4.527 0.003 0.000 0.314 224 F C 1.130 176.870 175.800 -0.100 0.000 1.094 224 F CA -0.005 57.807 58.000 -0.313 0.000 1.217 224 F CB 0.225 38.740 39.000 -0.807 0.000 1.056 224 F HN -0.010 nan 8.300 nan 0.000 0.577 225 G N 0.660 109.507 108.800 0.077 0.000 2.690 225 G HA2 0.109 4.070 3.960 0.003 0.000 0.686 225 G HA3 0.109 4.070 3.960 0.003 0.000 0.686 225 G C 0.637 175.632 174.900 0.159 0.000 1.277 225 G CA -0.519 44.637 45.100 0.093 0.000 0.799 225 G HN 0.455 nan 8.290 nan 0.000 0.613 226 A N -0.368 122.517 122.820 0.108 0.000 2.119 226 A HA 0.177 4.498 4.320 0.003 0.000 0.217 226 A C 1.804 179.463 177.584 0.124 0.000 1.153 226 A CA 2.180 54.281 52.037 0.106 0.000 0.692 226 A CB -0.124 18.912 19.000 0.061 0.000 0.799 226 A HN 0.654 nan 8.150 nan 0.000 0.458 227 D N -2.008 118.473 120.400 0.135 0.000 2.348 227 D HA -0.057 4.584 4.640 0.003 0.000 0.211 227 D C 1.318 177.703 176.300 0.140 0.000 0.998 227 D CA 0.241 54.308 54.000 0.111 0.000 0.873 227 D CB -0.214 40.638 40.800 0.087 0.000 0.925 227 D HN 0.761 nan 8.370 nan 0.000 0.524 228 W N 2.246 123.550 121.300 0.007 0.000 2.381 228 W HA 0.006 4.668 4.660 0.003 0.000 0.301 228 W C 1.371 177.884 176.519 -0.010 0.000 1.205 228 W CA 1.261 58.576 57.345 -0.051 0.000 1.285 228 W CB -0.099 29.355 29.460 -0.009 0.000 1.133 228 W HN -0.121 nan 8.180 nan 0.000 0.521 229 A N 2.154 125.005 122.820 0.052 0.000 2.900 229 A HA 0.096 4.417 4.320 0.003 0.000 0.246 229 A C 0.021 177.518 177.584 -0.145 0.000 1.725 229 A CA 0.524 52.441 52.037 -0.201 0.000 1.400 229 A CB -2.046 16.856 19.000 -0.164 0.000 0.973 229 A HN 0.410 nan 8.150 nan 0.000 0.635 230 D N -0.295 120.020 120.400 -0.142 0.000 2.393 230 D HA 0.331 4.973 4.640 0.003 0.000 0.246 230 D C 1.191 177.466 176.300 -0.043 0.000 1.275 230 D CA 0.057 54.030 54.000 -0.045 0.000 0.979 230 D CB 0.511 41.313 40.800 0.003 0.000 1.101 230 D HN 0.067 nan 8.370 nan 0.000 0.505 231 A N -0.267 122.548 122.820 -0.009 0.000 2.015 231 A HA -0.167 4.155 4.320 0.003 0.000 0.219 231 A C 2.097 179.666 177.584 -0.026 0.000 1.163 231 A CA 1.736 53.770 52.037 -0.005 0.000 0.646 231 A CB -0.711 18.312 19.000 0.038 0.000 0.806 231 A HN 0.485 nan 8.150 nan 0.000 0.448 232 R N -0.431 120.029 120.500 -0.065 0.000 2.148 232 R HA -0.088 4.254 4.340 0.003 0.000 0.227 232 R C 1.075 177.147 176.300 -0.381 0.000 1.103 232 R CA 1.924 57.913 56.100 -0.185 0.000 0.983 232 R CB -0.633 29.474 30.300 -0.322 0.000 0.874 232 R HN 0.675 nan 8.270 nan 0.000 0.451 233 H N -3.120 115.805 119.070 -0.242 0.000 2.705 233 H HA 0.289 4.847 4.556 0.003 0.000 0.269 233 H C -0.913 174.128 175.328 -0.478 0.000 0.998 233 H CA 0.201 55.948 56.048 -0.501 0.000 1.193 233 H CB 0.486 29.503 29.762 -1.242 0.000 1.485 233 H HN 0.063 nan 8.280 nan 0.000 0.521 234 Y N 0.134 120.198 120.300 -0.392 0.000 2.571 234 Y HA 0.647 5.198 4.550 0.003 0.000 0.341 234 Y C -1.414 174.197 175.900 -0.482 0.000 1.076 234 Y CA -0.997 56.862 58.100 -0.402 0.000 1.029 234 Y CB 1.588 39.843 38.460 -0.343 0.000 1.308 234 Y HN 0.036 nan 8.280 nan 0.000 0.461 235 A N 2.877 125.219 122.820 -0.796 0.000 2.610 235 A HA 0.749 5.070 4.320 0.003 0.000 0.291 235 A C -2.394 174.643 177.584 -0.911 0.000 1.086 235 A CA -0.632 50.935 52.037 -0.784 0.000 0.677 235 A CB 0.924 19.053 19.000 -1.452 0.000 1.278 235 A HN 0.549 nan 8.150 nan 0.000 0.414 236 F N 0.710 120.379 119.950 -0.468 0.000 2.426 236 F HA 0.532 5.060 4.527 0.002 0.000 0.348 236 F C 1.098 176.642 175.800 -0.428 0.000 1.124 236 F CA -0.115 57.660 58.000 -0.375 0.000 1.008 236 F CB 2.287 41.194 39.000 -0.155 0.000 1.139 236 F HN 0.708 nan 8.300 nan 0.000 0.452 237 G N 2.803 111.418 108.800 -0.308 0.000 2.448 237 G HA2 0.596 4.558 3.960 0.003 0.000 0.309 237 G HA3 0.596 4.558 3.960 0.003 0.000 0.309 237 G C -0.764 174.058 174.900 -0.129 0.000 1.027 237 G CA -0.102 44.818 45.100 -0.299 0.000 1.104 237 G HN 0.879 nan 8.290 nan 0.000 0.428 238 A N 1.795 124.583 122.820 -0.053 0.000 2.610 238 A HA 0.857 5.179 4.320 0.003 0.000 0.291 238 A C 0.401 177.984 177.584 -0.002 0.000 1.086 238 A CA 0.233 52.260 52.037 -0.017 0.000 0.677 238 A CB 1.029 20.018 19.000 -0.017 0.000 1.278 238 A HN 1.322 nan 8.150 nan 0.000 0.414 239 S N -0.555 115.143 115.700 -0.003 0.000 3.600 239 S HA 0.120 4.592 4.470 0.003 0.000 0.179 239 S C 1.717 176.311 174.600 -0.009 0.000 0.816 239 S CA 1.016 59.216 58.200 -0.000 0.000 0.916 239 S CB -0.838 62.365 63.200 0.005 0.000 1.164 239 S HN 1.836 nan 8.310 nan 0.000 0.709 240 S N 2.237 117.933 115.700 -0.007 0.000 2.507 240 S HA 0.056 4.527 4.470 0.003 0.000 0.235 240 S C 1.778 176.367 174.600 -0.019 0.000 0.988 240 S CA 0.755 58.950 58.200 -0.009 0.000 0.944 240 S CB -0.775 62.423 63.200 -0.002 0.000 0.762 240 S HN 0.380 nan 8.310 nan 0.000 0.526 241 L N 1.139 122.344 121.223 -0.031 0.000 2.089 241 L HA -0.061 4.280 4.340 0.003 0.000 0.213 241 L C 2.154 178.989 176.870 -0.059 0.000 1.079 241 L CA 1.583 56.388 54.840 -0.058 0.000 0.758 241 L CB -0.952 41.048 42.059 -0.099 0.000 0.891 241 L HN 0.428 nan 8.230 nan 0.000 0.433 242 L N -0.151 121.046 121.223 -0.043 0.000 2.042 242 L HA -0.139 4.203 4.340 0.003 0.000 0.210 242 L C 2.509 179.364 176.870 -0.024 0.000 1.076 242 L CA 2.135 56.953 54.840 -0.036 0.000 0.749 242 L CB -1.138 40.908 42.059 -0.021 0.000 0.893 242 L HN 0.304 nan 8.230 nan 0.000 0.432 243 A N -1.821 120.990 122.820 -0.015 0.000 1.972 243 A HA -0.216 4.105 4.320 0.003 0.000 0.219 243 A C 2.529 180.110 177.584 -0.006 0.000 1.169 243 A CA 1.869 53.903 52.037 -0.005 0.000 0.635 243 A CB -0.994 18.005 19.000 -0.002 0.000 0.810 243 A HN 0.538 nan 8.150 nan 0.000 0.446 244 S N -0.598 115.091 115.700 -0.018 0.000 2.371 244 S HA -0.039 4.432 4.470 0.003 0.000 0.224 244 S C 1.910 176.496 174.600 -0.024 0.000 1.029 244 S CA 1.191 59.379 58.200 -0.020 0.000 0.978 244 S CB -0.451 62.732 63.200 -0.029 0.000 0.833 244 S HN 0.504 nan 8.310 nan 0.000 0.466 245 L N 0.892 122.091 121.223 -0.039 0.000 2.056 245 L HA -0.057 4.285 4.340 0.003 0.000 0.207 245 L C 2.434 179.301 176.870 -0.004 0.000 1.078 245 L CA 1.047 55.863 54.840 -0.039 0.000 0.749 245 L CB -0.579 41.442 42.059 -0.064 0.000 0.901 245 L HN 0.319 nan 8.230 nan 0.000 0.433 246 L N -0.022 121.204 121.223 0.006 0.000 2.083 246 L HA -0.230 4.112 4.340 0.003 0.000 0.209 246 L C 2.746 179.663 176.870 0.078 0.000 1.083 246 L CA 1.324 56.192 54.840 0.047 0.000 0.752 246 L CB -0.430 41.653 42.059 0.040 0.000 0.899 246 L HN 0.266 nan 8.230 nan 0.000 0.433 247 K N 0.391 120.814 120.400 0.039 0.000 2.057 247 K HA -0.179 4.143 4.320 0.003 0.000 0.206 247 K C 2.131 178.744 176.600 0.021 0.000 1.050 247 K CA 1.254 57.558 56.287 0.028 0.000 0.935 247 K CB -0.092 32.415 32.500 0.011 0.000 0.715 247 K HN 0.254 nan 8.250 nan 0.000 0.439 248 A N 1.113 123.943 122.820 0.015 0.000 1.978 248 A HA -0.119 4.203 4.320 0.003 0.000 0.220 248 A C 1.897 179.495 177.584 0.024 0.000 1.170 248 A CA 1.265 53.309 52.037 0.011 0.000 0.636 248 A CB -0.441 18.558 19.000 -0.001 0.000 0.810 248 A HN 0.358 nan 8.150 nan 0.000 0.448 249 L N -1.307 119.949 121.223 0.055 0.000 2.591 249 L HA 0.227 4.569 4.340 0.003 0.000 0.228 249 L C 1.503 178.432 176.870 0.097 0.000 1.133 249 L CA 0.478 55.378 54.840 0.099 0.000 0.880 249 L CB -0.072 42.079 42.059 0.154 0.000 1.033 249 L HN 0.575 nan 8.230 nan 0.000 0.450 250 G N -0.237 108.578 108.800 0.024 0.000 2.137 250 G HA2 -0.275 3.687 3.960 0.003 0.000 0.237 250 G HA3 -0.275 3.687 3.960 0.003 0.000 0.237 250 G C -0.174 174.570 174.900 -0.261 0.000 1.002 250 G CA -0.281 44.760 45.100 -0.099 0.000 0.702 250 G HN 0.514 nan 8.290 nan 0.000 0.515 251 H N -0.396 118.670 119.070 -0.006 0.000 2.646 251 H HA 0.557 5.115 4.556 0.002 0.000 0.328 251 H C 0.832 176.156 175.328 -0.006 0.000 0.998 251 H CA 0.638 56.683 56.048 -0.006 0.000 1.225 251 H CB 1.375 31.134 29.762 -0.005 0.000 1.457 251 H HN 1.278 nan 8.280 nan 0.000 0.505 252 G N 0.000 108.843 108.800 0.072 0.000 5.446 252 G HA2 0.000 3.962 3.960 0.003 0.000 0.244 252 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 252 G CA 0.000 45.125 45.100 0.042 0.000 0.502 252 G HN 0.000 nan 8.290 nan 0.000 0.925