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 2zat_1_A DATA FIRST_RESID 10 DATA SEQUENCE KPLENKVALV TASTDGIGLA IARRLAQDGA HVVVSSRKQE NVDRTVATLQ DATA SEQUENCE GEGLSVTGTV CHVGKAEDRE RLVAMAVNLH GGVDILVSNA AVNPFFGNII DATA SEQUENCE DATEEVWDKI LHVNVKATVL MTKAVVPEME KRGGGSVLIV SSVGAYHPFP DATA SEQUENCE NLGPYNVSKT ALLGLTKNLA VELAPRNIRV NCLAPGLIKT NFSQVLWMDK DATA SEQUENCE ARKEYMKESL RIRRLGNPED CAGIVSFLCS EDASYITGET VVVGGGTASR DATA SEQUENCE L 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 10 K HA 0.000 nan 4.320 nan 0.000 0.191 10 K C 0.000 176.589 176.600 -0.018 0.000 0.988 10 K CA 0.000 56.276 56.287 -0.018 0.000 0.838 10 K CB 0.000 32.481 32.500 -0.031 0.000 1.064 11 P HA -0.058 nan 4.420 nan 0.000 0.225 11 P C 0.645 177.929 177.300 -0.028 0.000 1.148 11 P CA 0.756 63.850 63.100 -0.008 0.000 0.779 11 P CB 0.431 32.137 31.700 0.011 0.000 0.780 12 L N -0.727 120.472 121.223 -0.040 0.000 3.017 12 L HA 0.293 4.634 4.340 0.002 0.000 0.255 12 L C 0.649 177.472 176.870 -0.078 0.000 1.247 12 L CA -0.639 54.167 54.840 -0.056 0.000 1.038 12 L CB -0.272 41.751 42.059 -0.061 0.000 1.380 12 L HN -0.139 nan 8.230 nan 0.000 0.548 13 E N 1.615 121.775 120.200 -0.066 0.000 2.480 13 E HA -0.084 4.267 4.350 0.002 0.000 0.258 13 E C 0.661 177.222 176.600 -0.066 0.000 0.984 13 E CA 0.638 56.991 56.400 -0.079 0.000 0.930 13 E CB 0.175 29.848 29.700 -0.045 0.000 0.936 13 E HN 0.242 nan 8.360 nan 0.000 0.466 14 N N 1.699 120.341 118.700 -0.097 0.000 2.965 14 N HA -0.171 4.571 4.740 0.002 0.000 0.232 14 N C -0.930 174.598 175.510 0.030 0.000 0.913 14 N CA 0.927 53.981 53.050 0.008 0.000 0.981 14 N CB -0.715 37.797 38.487 0.042 0.000 1.077 14 N HN 0.445 nan 8.380 nan 0.000 0.589 15 K N 1.061 121.436 120.400 -0.042 0.000 2.154 15 K HA 0.519 4.840 4.320 0.002 0.000 0.264 15 K C 0.331 176.918 176.600 -0.022 0.000 1.008 15 K CA -0.399 55.875 56.287 -0.022 0.000 0.937 15 K CB 1.520 33.994 32.500 -0.043 0.000 1.002 15 K HN -0.103 nan 8.250 nan 0.000 0.469 16 V N 1.443 121.350 119.914 -0.011 0.000 2.384 16 V HA 0.516 4.638 4.120 0.002 0.000 0.287 16 V C -0.286 175.794 176.094 -0.023 0.000 1.020 16 V CA -0.951 61.326 62.300 -0.038 0.000 0.850 16 V CB 1.386 33.193 31.823 -0.027 0.000 0.987 16 V HN 0.842 nan 8.190 nan 0.000 0.436 17 A N 5.894 128.697 122.820 -0.027 0.000 2.355 17 A HA 0.908 5.230 4.320 0.002 0.000 0.317 17 A C -0.967 176.621 177.584 0.007 0.000 1.094 17 A CA -0.606 51.425 52.037 -0.011 0.000 0.764 17 A CB 1.147 20.135 19.000 -0.020 0.000 1.230 17 A HN 0.788 nan 8.150 nan 0.000 0.448 18 L N 2.199 123.430 121.223 0.012 0.000 2.295 18 L HA 0.611 4.952 4.340 0.002 0.000 0.285 18 L C -0.900 175.977 176.870 0.011 0.000 1.035 18 L CA -0.892 53.960 54.840 0.019 0.000 0.806 18 L CB 1.731 43.802 42.059 0.021 0.000 1.214 18 L HN 0.409 nan 8.230 nan 0.000 0.426 19 V N 1.186 121.107 119.914 0.012 0.000 2.409 19 V HA 0.275 4.396 4.120 0.002 0.000 0.290 19 V C 0.376 176.473 176.094 0.005 0.000 1.017 19 V CA -0.713 61.591 62.300 0.007 0.000 0.841 19 V CB 1.675 33.502 31.823 0.007 0.000 1.003 19 V HN 0.888 nan 8.190 nan 0.000 0.426 20 T N 1.648 116.203 114.554 0.001 0.000 2.868 20 T HA 0.544 4.895 4.350 0.002 0.000 0.292 20 T C 0.802 175.491 174.700 -0.019 0.000 1.028 20 T CA 0.259 62.355 62.100 -0.006 0.000 1.059 20 T CB 1.308 70.172 68.868 -0.006 0.000 0.991 20 T HN 2.249 nan 8.240 nan 0.000 0.531 21 A N 1.412 124.211 122.820 -0.034 0.000 2.466 21 A HA -0.071 4.251 4.320 0.002 0.000 0.295 21 A C 0.994 178.555 177.584 -0.038 0.000 1.465 21 A CA 0.613 52.616 52.037 -0.055 0.000 0.744 21 A CB -2.383 16.567 19.000 -0.082 0.000 1.098 21 A HN 1.963 nan 8.150 nan 0.000 0.402 22 S N -1.486 114.200 115.700 -0.023 0.000 2.711 22 S HA 0.371 4.842 4.470 0.002 0.000 0.247 22 S C 0.802 175.398 174.600 -0.006 0.000 1.079 22 S CA 0.600 58.794 58.200 -0.010 0.000 1.050 22 S CB -0.156 63.044 63.200 -0.001 0.000 0.885 22 S HN 1.556 nan 8.310 nan 0.000 0.498 23 T N -2.608 111.938 114.554 -0.013 0.000 3.054 23 T HA 0.360 4.711 4.350 0.002 0.000 0.255 23 T C -0.235 174.462 174.700 -0.005 0.000 1.035 23 T CA -0.101 61.995 62.100 -0.008 0.000 0.941 23 T CB 0.097 68.959 68.868 -0.011 0.000 1.026 23 T HN 0.312 nan 8.240 nan 0.000 0.533 24 D N -1.194 119.202 120.400 -0.005 0.000 2.671 24 D HA 0.523 5.164 4.640 0.002 0.000 0.273 24 D C 0.656 176.964 176.300 0.013 0.000 1.264 24 D CA 0.847 54.850 54.000 0.006 0.000 0.788 24 D CB 1.353 42.156 40.800 0.005 0.000 1.324 24 D HN 0.328 nan 8.370 nan 0.000 0.424 25 G N 0.573 109.391 108.800 0.029 0.000 2.566 25 G HA2 -0.319 3.642 3.960 0.002 0.000 0.280 25 G HA3 -0.319 3.642 3.960 0.002 0.000 0.280 25 G C 1.404 176.324 174.900 0.033 0.000 1.225 25 G CA 0.395 45.521 45.100 0.043 0.000 0.966 25 G HN 0.592 nan 8.290 nan 0.000 0.560 26 I N 1.705 122.300 120.570 0.043 0.000 2.226 26 I HA -0.045 4.126 4.170 0.002 0.000 0.245 26 I C 3.074 179.208 176.117 0.028 0.000 1.100 26 I CA 1.863 63.188 61.300 0.041 0.000 1.374 26 I CB -0.717 37.320 38.000 0.061 0.000 1.057 26 I HN 0.649 nan 8.210 nan 0.000 0.413 27 G N 1.065 109.876 108.800 0.018 0.000 2.418 27 G HA2 -0.259 3.702 3.960 0.002 0.000 0.217 27 G HA3 -0.259 3.702 3.960 0.002 0.000 0.217 27 G C 1.640 176.545 174.900 0.009 0.000 1.158 27 G CA 0.596 45.701 45.100 0.009 0.000 0.771 27 G HN 0.257 nan 8.290 nan 0.000 0.545 28 L N 1.482 122.710 121.223 0.009 0.000 2.017 28 L HA 0.136 4.477 4.340 0.002 0.000 0.208 28 L C 3.016 179.893 176.870 0.011 0.000 1.073 28 L CA 2.231 57.077 54.840 0.009 0.000 0.745 28 L CB -0.848 41.217 42.059 0.010 0.000 0.894 28 L HN 0.229 nan 8.230 nan 0.000 0.432 29 A N -0.343 122.486 122.820 0.014 0.000 1.902 29 A HA -0.178 4.143 4.320 0.002 0.000 0.217 29 A C 2.287 179.879 177.584 0.014 0.000 1.181 29 A CA 2.072 54.117 52.037 0.014 0.000 0.623 29 A CB -0.868 18.141 19.000 0.015 0.000 0.818 29 A HN 0.530 nan 8.150 nan 0.000 0.443 30 I N -0.318 120.262 120.570 0.016 0.000 2.179 30 I HA -0.286 3.886 4.170 0.002 0.000 0.242 30 I C 2.994 179.117 176.117 0.010 0.000 1.088 30 I CA 1.098 62.407 61.300 0.016 0.000 1.357 30 I CB -0.340 37.671 38.000 0.019 0.000 1.051 30 I HN 0.359 nan 8.210 nan 0.000 0.409 31 A N 0.726 123.551 122.820 0.008 0.000 1.902 31 A HA -0.261 4.060 4.320 0.002 0.000 0.217 31 A C 2.433 180.019 177.584 0.003 0.000 1.181 31 A CA 1.900 53.941 52.037 0.006 0.000 0.623 31 A CB -0.698 18.307 19.000 0.008 0.000 0.818 31 A HN 0.372 nan 8.150 nan 0.000 0.443 32 R N -0.786 119.718 120.500 0.005 0.000 2.083 32 R HA -0.220 4.121 4.340 0.002 0.000 0.237 32 R C 2.375 178.675 176.300 0.000 0.000 1.137 32 R CA 2.049 58.151 56.100 0.004 0.000 0.951 32 R CB -0.248 30.056 30.300 0.006 0.000 0.851 32 R HN 0.383 nan 8.270 nan 0.000 0.434 33 R N 0.744 121.246 120.500 0.003 0.000 2.075 33 R HA -0.013 4.328 4.340 0.002 0.000 0.232 33 R C 2.253 178.551 176.300 -0.004 0.000 1.126 33 R CA 1.454 57.556 56.100 0.003 0.000 0.963 33 R CB -0.642 29.665 30.300 0.012 0.000 0.858 33 R HN 0.330 nan 8.270 nan 0.000 0.435 34 L N -0.244 120.975 121.223 -0.007 0.000 2.042 34 L HA -0.154 4.187 4.340 0.002 0.000 0.210 34 L C 2.461 179.308 176.870 -0.039 0.000 1.076 34 L CA 1.565 56.393 54.840 -0.020 0.000 0.749 34 L CB -0.695 41.352 42.059 -0.020 0.000 0.893 34 L HN 0.335 nan 8.230 nan 0.000 0.432 35 A N -0.575 122.225 122.820 -0.034 0.000 1.898 35 A HA -0.213 4.109 4.320 0.002 0.000 0.216 35 A C 2.195 179.752 177.584 -0.045 0.000 1.181 35 A CA 1.239 53.248 52.037 -0.047 0.000 0.620 35 A CB -0.415 18.571 19.000 -0.025 0.000 0.819 35 A HN 0.456 nan 8.150 nan 0.000 0.442 36 Q N -0.353 119.431 119.800 -0.026 0.000 2.181 36 Q HA -0.167 4.174 4.340 0.002 0.000 0.205 36 Q C 0.579 176.563 176.000 -0.027 0.000 0.980 36 Q CA 1.365 57.155 55.803 -0.021 0.000 0.862 36 Q CB -0.128 28.604 28.738 -0.009 0.000 0.905 36 Q HN 0.531 nan 8.270 nan 0.000 0.429 37 D N -1.537 118.846 120.400 -0.029 0.000 2.328 37 D HA 0.091 4.732 4.640 0.002 0.000 0.226 37 D C 0.876 177.143 176.300 -0.055 0.000 1.066 37 D CA 0.820 54.802 54.000 -0.029 0.000 0.861 37 D CB 0.722 41.513 40.800 -0.015 0.000 0.912 37 D HN 0.411 nan 8.370 nan 0.000 0.521 38 G N -0.106 108.644 108.800 -0.084 0.000 2.201 38 G HA2 -0.144 3.817 3.960 0.002 0.000 0.212 38 G HA3 -0.144 3.817 3.960 0.002 0.000 0.212 38 G C 0.560 175.322 174.900 -0.230 0.000 0.994 38 G CA -0.029 44.992 45.100 -0.133 0.000 0.644 38 G HN 0.557 nan 8.290 nan 0.000 0.508 39 A N 0.980 123.685 122.820 -0.191 0.000 2.351 39 A HA 0.613 4.934 4.320 0.002 0.000 0.257 39 A C 0.275 177.669 177.584 -0.318 0.000 1.087 39 A CA -0.258 51.639 52.037 -0.232 0.000 0.798 39 A CB 0.124 19.054 19.000 -0.116 0.000 1.033 39 A HN 0.436 nan 8.150 nan 0.000 0.488 40 H N 0.941 119.914 119.070 -0.161 0.000 2.668 40 H HA 0.376 4.933 4.556 0.002 0.000 0.303 40 H C -0.623 174.583 175.328 -0.202 0.000 1.074 40 H CA -0.043 55.855 56.048 -0.250 0.000 1.406 40 H CB 0.714 30.095 29.762 -0.635 0.000 1.442 40 H HN 0.294 nan 8.280 nan 0.000 0.482 41 V N 4.543 124.460 119.914 0.006 0.000 2.555 41 V HA 0.184 4.305 4.120 0.002 0.000 0.302 41 V C 0.154 176.285 176.094 0.062 0.000 1.038 41 V CA -0.870 61.440 62.300 0.015 0.000 0.887 41 V CB 2.216 34.043 31.823 0.007 0.000 0.991 41 V HN 0.444 nan 8.190 nan 0.000 0.434 42 V N 5.484 125.436 119.914 0.063 0.000 2.347 42 V HA 0.433 4.554 4.120 0.002 0.000 0.280 42 V C 0.104 176.224 176.094 0.044 0.000 1.021 42 V CA -0.554 61.791 62.300 0.074 0.000 0.847 42 V CB 1.529 33.405 31.823 0.088 0.000 0.990 42 V HN 0.747 nan 8.190 nan 0.000 0.444 43 V N 2.914 122.851 119.914 0.038 0.000 2.863 43 V HA 1.024 5.145 4.120 0.002 0.000 0.307 43 V C 0.076 176.182 176.094 0.020 0.000 1.061 43 V CA -0.212 62.102 62.300 0.023 0.000 1.024 43 V CB 1.620 33.454 31.823 0.019 0.000 1.049 43 V HN 1.052 nan 8.190 nan 0.000 0.471 44 S N 1.379 117.085 115.700 0.010 0.000 2.552 44 S HA 0.883 5.355 4.470 0.002 0.000 0.272 44 S C -0.598 173.997 174.600 -0.008 0.000 1.150 44 S CA -0.022 58.182 58.200 0.007 0.000 0.849 44 S CB 1.376 64.584 63.200 0.014 0.000 1.113 44 S HN 2.454 nan 8.310 nan 0.000 0.458 45 S N 0.960 116.653 115.700 -0.012 0.000 2.755 45 S HA 0.545 5.016 4.470 0.002 0.000 0.286 45 S C 0.244 174.827 174.600 -0.029 0.000 1.207 45 S CA -1.075 57.103 58.200 -0.036 0.000 0.892 45 S CB 0.733 63.905 63.200 -0.046 0.000 1.240 45 S HN 0.757 nan 8.310 nan 0.000 0.525 46 R N 0.512 120.978 120.500 -0.056 0.000 2.119 46 R HA 0.210 4.551 4.340 0.002 0.000 0.222 46 R C -0.127 176.177 176.300 0.007 0.000 1.088 46 R CA 0.720 56.804 56.100 -0.026 0.000 0.984 46 R CB -0.098 30.160 30.300 -0.070 0.000 0.884 46 R HN 0.339 nan 8.270 nan 0.000 0.447 47 K N 1.045 121.442 120.400 -0.006 0.000 2.235 47 K HA 0.072 4.393 4.320 0.002 0.000 0.266 47 K C 0.271 176.873 176.600 0.004 0.000 0.980 47 K CA -0.298 55.991 56.287 0.003 0.000 0.849 47 K CB 1.955 34.454 32.500 -0.003 0.000 1.098 47 K HN -0.151 nan 8.250 nan 0.000 0.445 48 Q N 2.463 122.268 119.800 0.009 0.000 2.096 48 Q HA -0.201 4.140 4.340 0.002 0.000 0.204 48 Q C 0.950 176.954 176.000 0.006 0.000 0.982 48 Q CA 2.030 57.838 55.803 0.009 0.000 0.850 48 Q CB 0.166 28.911 28.738 0.010 0.000 0.901 48 Q HN 0.649 nan 8.270 nan 0.000 0.422 49 E N -0.580 119.623 120.200 0.005 0.000 2.110 49 E HA -0.163 4.188 4.350 0.002 0.000 0.193 49 E C 1.730 178.332 176.600 0.003 0.000 0.988 49 E CA 1.056 57.459 56.400 0.004 0.000 0.804 49 E CB -0.050 29.652 29.700 0.003 0.000 0.745 49 E HN 0.421 nan 8.360 nan 0.000 0.458 50 N N 0.195 118.895 118.700 0.000 0.000 2.188 50 N HA -0.109 4.632 4.740 0.002 0.000 0.184 50 N C 1.899 177.410 175.510 0.001 0.000 1.018 50 N CA 0.771 53.820 53.050 -0.001 0.000 0.858 50 N CB -0.267 38.215 38.487 -0.008 0.000 0.989 50 N HN 0.016 nan 8.380 nan 0.000 0.426 51 V N 1.995 121.910 119.914 0.002 0.000 2.295 51 V HA -0.207 3.914 4.120 0.002 0.000 0.246 51 V C 1.701 177.801 176.094 0.009 0.000 1.049 51 V CA 1.697 64.001 62.300 0.006 0.000 1.024 51 V CB -0.504 31.324 31.823 0.008 0.000 0.648 51 V HN 0.174 nan 8.190 nan 0.000 0.447 52 D N -0.265 120.140 120.400 0.008 0.000 2.104 52 D HA -0.192 4.449 4.640 0.002 0.000 0.194 52 D C 2.271 178.576 176.300 0.009 0.000 0.994 52 D CA 1.533 55.538 54.000 0.009 0.000 0.830 52 D CB -0.343 40.461 40.800 0.008 0.000 0.959 52 D HN 0.366 nan 8.370 nan 0.000 0.452 53 R N 0.357 120.862 120.500 0.008 0.000 2.073 53 R HA -0.113 4.228 4.340 0.002 0.000 0.234 53 R C 1.961 178.267 176.300 0.009 0.000 1.134 53 R CA 1.715 57.820 56.100 0.008 0.000 0.952 53 R CB -0.338 29.965 30.300 0.006 0.000 0.850 53 R HN 0.071 nan 8.270 nan 0.000 0.433 54 T N 0.663 115.223 114.554 0.009 0.000 2.708 54 T HA -0.085 4.266 4.350 0.002 0.000 0.266 54 T C 1.874 176.582 174.700 0.014 0.000 1.037 54 T CA 1.455 63.562 62.100 0.010 0.000 1.146 54 T CB -0.157 68.716 68.868 0.009 0.000 0.865 54 T HN 0.052 nan 8.240 nan 0.000 0.435 55 V N 1.792 121.715 119.914 0.016 0.000 2.295 55 V HA -0.194 3.927 4.120 0.002 0.000 0.246 55 V C 2.898 179.003 176.094 0.019 0.000 1.049 55 V CA 1.745 64.057 62.300 0.020 0.000 1.024 55 V CB -1.256 30.581 31.823 0.022 0.000 0.648 55 V HN 0.534 nan 8.190 nan 0.000 0.447 56 A N -0.360 122.469 122.820 0.015 0.000 1.883 56 A HA -0.259 4.062 4.320 0.002 0.000 0.217 56 A C 2.406 179.998 177.584 0.014 0.000 1.186 56 A CA 2.687 54.733 52.037 0.014 0.000 0.624 56 A CB -1.060 17.947 19.000 0.011 0.000 0.822 56 A HN 0.506 nan 8.150 nan 0.000 0.444 57 T N 0.424 114.986 114.554 0.013 0.000 2.674 57 T HA -0.091 4.260 4.350 0.002 0.000 0.265 57 T C 1.818 176.525 174.700 0.013 0.000 1.039 57 T CA 1.589 63.696 62.100 0.012 0.000 1.150 57 T CB -0.381 68.493 68.868 0.011 0.000 0.864 57 T HN 0.374 nan 8.240 nan 0.000 0.427 58 L N 0.605 121.837 121.223 0.015 0.000 2.109 58 L HA -0.068 4.273 4.340 0.002 0.000 0.207 58 L C 2.879 179.760 176.870 0.019 0.000 1.086 58 L CA 1.150 55.999 54.840 0.016 0.000 0.760 58 L CB -0.597 41.472 42.059 0.017 0.000 0.910 58 L HN 0.307 nan 8.230 nan 0.000 0.437 59 Q N 0.019 119.832 119.800 0.022 0.000 2.084 59 Q HA -0.158 4.183 4.340 0.002 0.000 0.202 59 Q C 2.292 178.304 176.000 0.019 0.000 0.978 59 Q CA 1.497 57.315 55.803 0.024 0.000 0.844 59 Q CB -0.399 28.354 28.738 0.026 0.000 0.898 59 Q HN 0.609 nan 8.270 nan 0.000 0.426 60 G N 0.799 109.609 108.800 0.016 0.000 2.470 60 G HA2 -0.231 3.730 3.960 0.002 0.000 0.220 60 G HA3 -0.231 3.730 3.960 0.002 0.000 0.220 60 G C 0.860 175.767 174.900 0.012 0.000 1.121 60 G CA 0.417 45.525 45.100 0.013 0.000 0.766 60 G HN 0.342 nan 8.290 nan 0.000 0.553 61 E N -0.353 119.853 120.200 0.012 0.000 2.489 61 E HA 0.285 4.637 4.350 0.002 0.000 0.193 61 E C 1.569 178.175 176.600 0.010 0.000 1.057 61 E CA 0.135 56.541 56.400 0.009 0.000 0.866 61 E CB 0.099 29.804 29.700 0.008 0.000 0.916 61 E HN 0.356 nan 8.360 nan 0.000 0.500 62 G N 1.410 110.218 108.800 0.013 0.000 2.149 62 G HA2 -0.269 3.692 3.960 0.002 0.000 0.235 62 G HA3 -0.269 3.692 3.960 0.002 0.000 0.235 62 G C -0.019 174.890 174.900 0.015 0.000 1.018 62 G CA -0.111 44.997 45.100 0.015 0.000 0.728 62 G HN 0.145 nan 8.290 nan 0.000 0.508 63 L N 0.262 121.496 121.223 0.017 0.000 2.334 63 L HA 0.667 5.009 4.340 0.002 0.000 0.275 63 L C 0.991 177.883 176.870 0.037 0.000 1.036 63 L CA -0.723 54.126 54.840 0.015 0.000 0.807 63 L CB 1.981 44.045 42.059 0.009 0.000 1.231 63 L HN 0.140 nan 8.230 nan 0.000 0.438 64 S N 2.051 117.776 115.700 0.043 0.000 3.036 64 S HA 0.426 4.897 4.470 0.002 0.000 0.301 64 S C -0.537 174.133 174.600 0.117 0.000 1.205 64 S CA -0.475 57.794 58.200 0.116 0.000 0.999 64 S CB -0.495 62.825 63.200 0.200 0.000 1.337 64 S HN 0.331 nan 8.310 nan 0.000 0.515 65 V N 4.453 124.428 119.914 0.100 0.000 2.709 65 V HA 0.679 4.801 4.120 0.002 0.000 0.308 65 V C 0.250 176.400 176.094 0.092 0.000 1.062 65 V CA -0.717 61.634 62.300 0.086 0.000 0.901 65 V CB 2.258 34.111 31.823 0.050 0.000 1.003 65 V HN 0.841 nan 8.190 nan 0.000 0.425 66 T N 0.661 115.276 114.554 0.101 0.000 2.864 66 T HA 0.965 5.316 4.350 0.002 0.000 0.289 66 T C -0.196 174.540 174.700 0.059 0.000 1.082 66 T CA -0.436 61.709 62.100 0.075 0.000 1.009 66 T CB 2.264 71.179 68.868 0.079 0.000 1.234 66 T HN 1.218 nan 8.240 nan 0.000 0.526 67 G N -1.038 107.786 108.800 0.041 0.000 2.677 67 G HA2 0.638 4.599 3.960 0.002 0.000 0.291 67 G HA3 0.638 4.599 3.960 0.002 0.000 0.291 67 G C -1.330 173.584 174.900 0.024 0.000 1.435 67 G CA -0.479 44.640 45.100 0.032 0.000 0.826 67 G HN 0.919 nan 8.290 nan 0.000 0.491 68 T N -1.165 113.402 114.554 0.023 0.000 2.821 68 T HA 0.499 4.850 4.350 0.002 0.000 0.306 68 T C -0.916 173.796 174.700 0.020 0.000 1.313 68 T CA -0.297 61.815 62.100 0.020 0.000 1.012 68 T CB 1.713 70.593 68.868 0.020 0.000 1.298 68 T HN 0.656 nan 8.240 nan 0.000 0.502 69 V N 2.065 121.992 119.914 0.021 0.000 2.572 69 V HA 0.438 4.560 4.120 0.002 0.000 0.291 69 V C 0.375 176.491 176.094 0.036 0.000 1.039 69 V CA -0.171 62.145 62.300 0.026 0.000 1.055 69 V CB 0.685 32.526 31.823 0.029 0.000 0.969 69 V HN 0.940 nan 8.190 nan 0.000 0.482 70 C N 6.484 125.809 119.300 0.040 0.000 2.892 70 C HA 0.316 4.777 4.460 0.002 0.000 0.360 70 C C -0.454 174.583 174.990 0.080 0.000 1.054 70 C CA -0.865 58.189 59.018 0.060 0.000 1.326 70 C CB 0.066 27.831 27.740 0.042 0.000 1.806 70 C HN 0.974 nan 8.230 nan 0.000 0.490 71 H N 4.568 123.648 119.070 0.017 0.000 2.864 71 H HA 0.216 4.773 4.556 0.002 0.000 0.281 71 H C 1.271 176.619 175.328 0.032 0.000 1.093 71 H CA 1.327 57.388 56.048 0.023 0.000 1.453 71 H CB 1.569 31.348 29.762 0.027 0.000 1.462 71 H HN 0.780 nan 8.280 nan 0.000 0.480 72 V N 3.004 123.061 119.914 0.238 0.000 2.913 72 V HA -0.031 4.090 4.120 0.002 0.000 0.260 72 V C 1.989 178.215 176.094 0.221 0.000 1.098 72 V CA 1.704 64.105 62.300 0.169 0.000 1.121 72 V CB -0.762 31.100 31.823 0.066 0.000 0.714 72 V HN 0.690 nan 8.190 nan 0.000 0.487 73 G N 0.031 109.098 108.800 0.446 0.000 2.679 73 G HA2 0.005 3.966 3.960 0.002 0.000 0.212 73 G HA3 0.005 3.966 3.960 0.002 0.000 0.212 73 G C 0.733 175.766 174.900 0.223 0.000 1.137 73 G CA -0.112 45.199 45.100 0.351 0.000 0.787 73 G HN 0.591 nan 8.290 nan 0.000 0.534 74 K N 0.549 121.003 120.400 0.090 0.000 2.240 74 K HA 0.532 4.853 4.320 0.002 0.000 0.271 74 K C 1.089 177.719 176.600 0.051 0.000 1.018 74 K CA -0.200 56.104 56.287 0.027 0.000 0.874 74 K CB 1.919 34.397 32.500 -0.037 0.000 1.098 74 K HN -0.019 nan 8.250 nan 0.000 0.458 75 A N 3.116 125.963 122.820 0.045 0.000 1.908 75 A HA -0.244 4.077 4.320 0.002 0.000 0.218 75 A C 2.077 179.677 177.584 0.026 0.000 1.181 75 A CA 1.876 53.934 52.037 0.034 0.000 0.627 75 A CB -0.344 18.673 19.000 0.030 0.000 0.818 75 A HN 0.947 nan 8.150 nan 0.000 0.445 76 E N -0.353 119.860 120.200 0.020 0.000 2.077 76 E HA -0.246 4.105 4.350 0.002 0.000 0.193 76 E C 1.337 177.951 176.600 0.023 0.000 0.989 76 E CA 1.487 57.898 56.400 0.017 0.000 0.800 76 E CB -0.131 29.576 29.700 0.011 0.000 0.746 76 E HN 0.563 nan 8.360 nan 0.000 0.452 77 D N -0.115 120.305 120.400 0.033 0.000 2.117 77 D HA -0.114 4.527 4.640 0.002 0.000 0.198 77 D C 2.022 178.347 176.300 0.042 0.000 0.982 77 D CA 0.921 54.947 54.000 0.044 0.000 0.828 77 D CB -0.102 40.741 40.800 0.072 0.000 0.967 77 D HN 0.149 nan 8.370 nan 0.000 0.464 78 R N 0.595 121.120 120.500 0.042 0.000 2.073 78 R HA -0.098 4.244 4.340 0.002 0.000 0.234 78 R C 2.175 178.490 176.300 0.025 0.000 1.134 78 R CA 1.112 57.232 56.100 0.033 0.000 0.952 78 R CB -0.237 30.081 30.300 0.029 0.000 0.850 78 R HN 0.351 nan 8.270 nan 0.000 0.433 79 E N 0.234 120.447 120.200 0.021 0.000 2.077 79 E HA -0.161 4.190 4.350 0.002 0.000 0.193 79 E C 2.135 178.745 176.600 0.016 0.000 0.989 79 E CA 0.927 57.337 56.400 0.017 0.000 0.800 79 E CB -0.014 29.694 29.700 0.014 0.000 0.746 79 E HN 0.271 nan 8.360 nan 0.000 0.452 80 R N 0.247 120.757 120.500 0.018 0.000 2.115 80 R HA -0.090 4.252 4.340 0.002 0.000 0.226 80 R C 2.381 178.692 176.300 0.019 0.000 1.100 80 R CA 0.481 56.590 56.100 0.016 0.000 0.980 80 R CB -0.190 30.120 30.300 0.017 0.000 0.875 80 R HN 0.104 nan 8.270 nan 0.000 0.445 81 L N 0.593 121.830 121.223 0.024 0.000 2.017 81 L HA -0.141 4.200 4.340 0.002 0.000 0.208 81 L C 1.992 178.879 176.870 0.028 0.000 1.073 81 L CA 1.643 56.499 54.840 0.027 0.000 0.745 81 L CB -0.387 41.690 42.059 0.029 0.000 0.894 81 L HN -0.110 nan 8.230 nan 0.000 0.432 82 V N 0.169 120.098 119.914 0.025 0.000 2.343 82 V HA -0.288 3.833 4.120 0.002 0.000 0.247 82 V C 2.812 178.921 176.094 0.024 0.000 1.051 82 V CA 1.643 63.958 62.300 0.025 0.000 1.036 82 V CB -1.465 30.370 31.823 0.019 0.000 0.654 82 V HN 0.609 nan 8.190 nan 0.000 0.451 83 A N -0.545 122.285 122.820 0.017 0.000 1.933 83 A HA -0.274 4.048 4.320 0.002 0.000 0.218 83 A C 2.281 179.868 177.584 0.006 0.000 1.175 83 A CA 2.339 54.382 52.037 0.010 0.000 0.628 83 A CB -0.527 18.477 19.000 0.006 0.000 0.814 83 A HN 0.537 nan 8.150 nan 0.000 0.444 84 M N -0.338 119.267 119.600 0.009 0.000 2.086 84 M HA -0.147 4.334 4.480 0.002 0.000 0.261 84 M C 2.265 178.568 176.300 0.005 0.000 1.067 84 M CA 1.808 57.108 55.300 0.001 0.000 1.116 84 M CB -0.245 32.360 32.600 0.009 0.000 1.348 84 M HN 0.414 nan 8.290 nan 0.000 0.407 85 A N -0.453 122.397 122.820 0.050 0.000 1.902 85 A HA -0.107 4.214 4.320 0.002 0.000 0.217 85 A C 2.021 179.656 177.584 0.085 0.000 1.181 85 A CA 1.819 53.927 52.037 0.119 0.000 0.623 85 A CB -1.089 17.982 19.000 0.119 0.000 0.818 85 A HN 0.433 nan 8.150 nan 0.000 0.443 86 V N 1.010 120.950 119.914 0.042 0.000 2.343 86 V HA -0.240 3.881 4.120 0.002 0.000 0.247 86 V C 2.209 178.300 176.094 -0.005 0.000 1.051 86 V CA 2.101 64.416 62.300 0.025 0.000 1.036 86 V CB -0.896 30.937 31.823 0.016 0.000 0.654 86 V HN 0.558 nan 8.190 nan 0.000 0.451 87 N N -0.073 118.610 118.700 -0.028 0.000 2.216 87 N HA -0.000 4.741 4.740 0.002 0.000 0.183 87 N C 1.777 177.221 175.510 -0.109 0.000 1.017 87 N CA 1.102 54.120 53.050 -0.054 0.000 0.861 87 N CB -0.181 38.278 38.487 -0.046 0.000 0.986 87 N HN 0.382 nan 8.380 nan 0.000 0.428 88 L N -0.169 120.939 121.223 -0.191 0.000 2.068 88 L HA -0.053 4.288 4.340 0.002 0.000 0.204 88 L C 1.591 178.185 176.870 -0.460 0.000 1.076 88 L CA 1.005 55.602 54.840 -0.406 0.000 0.753 88 L CB -0.129 41.498 42.059 -0.721 0.000 0.910 88 L HN 0.279 nan 8.230 nan 0.000 0.439 89 H N -1.673 117.354 119.070 -0.071 0.000 2.874 89 H HA 0.257 4.814 4.556 0.002 0.000 0.264 89 H C 1.515 176.809 175.328 -0.057 0.000 1.007 89 H CA 0.860 56.848 56.048 -0.100 0.000 1.207 89 H CB 1.230 30.931 29.762 -0.102 0.000 1.487 89 H HN 0.367 nan 8.280 nan 0.000 0.505 90 G N 0.351 109.187 108.800 0.059 0.000 2.175 90 G HA2 -0.136 3.825 3.960 0.002 0.000 0.244 90 G HA3 -0.136 3.825 3.960 0.002 0.000 0.244 90 G C 0.616 175.541 174.900 0.043 0.000 0.982 90 G CA 0.271 45.392 45.100 0.035 0.000 0.641 90 G HN 0.885 nan 8.290 nan 0.000 0.527 91 G N -2.350 106.489 108.800 0.064 0.000 2.321 91 G HA2 0.602 4.563 3.960 0.002 0.000 0.296 91 G HA3 0.602 4.563 3.960 0.002 0.000 0.296 91 G C -1.692 173.240 174.900 0.054 0.000 1.287 91 G CA 0.336 45.464 45.100 0.047 0.000 0.846 91 G HN 1.281 nan 8.290 nan 0.000 0.508 92 V N 0.687 120.623 119.914 0.035 0.000 2.638 92 V HA 0.486 4.607 4.120 0.002 0.000 0.306 92 V C -0.484 175.619 176.094 0.015 0.000 1.052 92 V CA -0.560 61.757 62.300 0.028 0.000 0.885 92 V CB 1.932 33.771 31.823 0.026 0.000 0.999 92 V HN 0.821 nan 8.190 nan 0.000 0.424 93 D N 2.976 123.381 120.400 0.007 0.000 2.431 93 D HA 0.327 4.968 4.640 0.002 0.000 0.227 93 D C 0.171 176.466 176.300 -0.009 0.000 1.030 93 D CA 0.879 54.878 54.000 -0.002 0.000 0.897 93 D CB 1.599 42.395 40.800 -0.007 0.000 1.058 93 D HN 0.376 nan 8.370 nan 0.000 0.500 94 I N 1.343 121.907 120.570 -0.009 0.000 2.533 94 I HA 0.251 4.422 4.170 0.002 0.000 0.290 94 I C -1.405 174.709 176.117 -0.005 0.000 1.056 94 I CA -0.958 60.335 61.300 -0.013 0.000 1.057 94 I CB 3.071 41.059 38.000 -0.020 0.000 1.240 94 I HN -0.215 nan 8.210 nan 0.000 0.423 95 L N 7.800 129.020 121.223 -0.005 0.000 2.356 95 L HA 0.636 4.977 4.340 0.002 0.000 0.277 95 L C -1.204 175.666 176.870 -0.001 0.000 0.996 95 L CA -0.447 54.392 54.840 -0.000 0.000 0.822 95 L CB 1.814 43.874 42.059 0.000 0.000 1.256 95 L HN 0.309 nan 8.230 nan 0.000 0.413 96 V N 4.009 123.924 119.914 0.002 0.000 2.334 96 V HA 0.438 4.559 4.120 0.002 0.000 0.281 96 V C 0.176 176.273 176.094 0.005 0.000 1.016 96 V CA -0.404 61.899 62.300 0.005 0.000 0.832 96 V CB 1.265 33.092 31.823 0.007 0.000 0.999 96 V HN 0.837 nan 8.190 nan 0.000 0.439 97 S N 3.998 119.701 115.700 0.006 0.000 2.404 97 S HA 0.316 4.787 4.470 0.002 0.000 0.309 97 S C 0.657 175.262 174.600 0.008 0.000 1.076 97 S CA -0.397 57.805 58.200 0.004 0.000 1.095 97 S CB 0.029 63.230 63.200 0.001 0.000 0.972 97 S HN 0.834 nan 8.310 nan 0.000 0.484 98 N N 3.699 122.401 118.700 0.003 0.000 2.166 98 N HA 0.318 5.059 4.740 0.002 0.000 0.213 98 N C 0.143 175.646 175.510 -0.011 0.000 1.222 98 N CA 0.047 53.101 53.050 0.007 0.000 0.900 98 N CB 0.543 39.033 38.487 0.005 0.000 1.055 98 N HN 0.605 nan 8.380 nan 0.000 0.515 99 A N 0.449 123.254 122.820 -0.025 0.000 2.425 99 A HA 0.713 5.034 4.320 0.002 0.000 0.249 99 A C -0.034 177.531 177.584 -0.032 0.000 1.084 99 A CA 0.179 52.181 52.037 -0.057 0.000 0.781 99 A CB 0.277 19.243 19.000 -0.057 0.000 1.019 99 A HN 0.372 nan 8.150 nan 0.000 0.490 100 A N 1.158 123.931 122.820 -0.080 0.000 2.606 100 A HA 0.690 5.011 4.320 0.002 0.000 0.293 100 A C -1.059 176.503 177.584 -0.036 0.000 1.082 100 A CA -0.274 51.778 52.037 0.024 0.000 0.685 100 A CB 1.190 20.311 19.000 0.201 0.000 1.284 100 A HN 2.001 nan 8.150 nan 0.000 0.408 101 V N 0.891 120.897 119.914 0.154 0.000 2.914 101 V HA 0.846 4.967 4.120 0.002 0.000 0.314 101 V C -1.372 174.956 176.094 0.390 0.000 1.084 101 V CA -0.657 61.757 62.300 0.189 0.000 0.963 101 V CB 2.251 34.155 31.823 0.136 0.000 1.025 101 V HN 1.027 nan 8.190 nan 0.000 0.432 102 N N 4.665 123.593 118.700 0.380 0.000 2.685 102 N HA 0.495 5.236 4.740 0.002 0.000 0.252 102 N C -2.316 173.303 175.510 0.182 0.000 1.261 102 N CA -0.973 52.240 53.050 0.271 0.000 0.768 102 N CB 1.878 40.427 38.487 0.103 0.000 1.304 102 N HN 0.508 nan 8.380 nan 0.000 0.536 103 P HA 0.224 nan 4.420 nan 0.000 0.255 103 P C -0.916 176.502 177.300 0.198 0.000 1.427 103 P CA 0.046 63.234 63.100 0.146 0.000 0.863 103 P CB -0.449 31.326 31.700 0.124 0.000 1.444 104 F N 0.833 120.797 119.950 0.023 0.000 2.581 104 F HA 0.589 5.117 4.527 0.001 0.000 0.311 104 F C -1.973 173.891 175.800 0.107 0.000 1.113 104 F CA -1.494 56.520 58.000 0.024 0.000 0.935 104 F CB 1.836 40.800 39.000 -0.060 0.000 1.232 104 F HN -0.259 nan 8.300 nan 0.000 0.445 105 F N 5.098 124.546 119.950 -0.836 0.000 2.941 105 F HA 0.710 5.238 4.527 0.002 0.000 0.359 105 F C -0.456 174.883 175.800 -0.768 0.000 1.231 105 F CA -0.015 57.630 58.000 -0.591 0.000 1.089 105 F CB 1.275 40.077 39.000 -0.330 0.000 1.407 105 F HN 0.807 nan 8.300 nan 0.000 0.538 106 G N 3.850 112.101 108.800 -0.915 0.000 2.323 106 G HA2 0.064 4.025 3.960 0.002 0.000 0.291 106 G HA3 0.064 4.025 3.960 0.002 0.000 0.291 106 G C -1.847 172.970 174.900 -0.137 0.000 1.278 106 G CA -1.162 43.603 45.100 -0.558 0.000 0.860 106 G HN 0.529 nan 8.290 nan 0.000 0.504 107 N N 0.410 119.135 118.700 0.042 0.000 2.470 107 N HA 0.112 4.853 4.740 0.002 0.000 0.268 107 N C 1.649 177.338 175.510 0.299 0.000 1.136 107 N CA -0.145 52.987 53.050 0.137 0.000 0.961 107 N CB 1.333 39.873 38.487 0.088 0.000 1.067 107 N HN 0.560 nan 8.380 nan 0.000 0.468 108 I N 3.952 124.659 120.570 0.228 0.000 2.300 108 I HA -0.284 3.887 4.170 0.002 0.000 0.252 108 I C 1.800 178.002 176.117 0.141 0.000 1.119 108 I CA 1.078 62.478 61.300 0.166 0.000 1.384 108 I CB 0.068 38.172 38.000 0.172 0.000 1.062 108 I HN 0.580 nan 8.210 nan 0.000 0.426 109 I N 0.946 121.603 120.570 0.146 0.000 2.756 109 I HA -0.269 3.902 4.170 0.002 0.000 0.262 109 I C 1.497 177.687 176.117 0.121 0.000 1.225 109 I CA 1.591 62.965 61.300 0.123 0.000 1.472 109 I CB -0.471 37.585 38.000 0.093 0.000 1.094 109 I HN 0.268 nan 8.210 nan 0.000 0.454 110 D N 0.722 121.216 120.400 0.158 0.000 2.360 110 D HA 0.198 4.839 4.640 0.002 0.000 0.210 110 D C 0.972 177.347 176.300 0.124 0.000 1.047 110 D CA 0.281 54.386 54.000 0.176 0.000 0.854 110 D CB 0.036 40.979 40.800 0.238 0.000 0.936 110 D HN 0.302 nan 8.370 nan 0.000 0.514 111 A N 1.681 124.409 122.820 -0.153 0.000 2.488 111 A HA 0.329 4.650 4.320 0.002 0.000 0.249 111 A C 1.017 178.571 177.584 -0.050 0.000 1.083 111 A CA -0.166 51.573 52.037 -0.496 0.000 0.768 111 A CB 0.054 18.330 19.000 -1.208 0.000 1.017 111 A HN 0.146 nan 8.150 nan 0.000 0.496 112 T N -0.046 114.505 114.554 -0.005 0.000 2.816 112 T HA 0.263 4.614 4.350 0.002 0.000 0.282 112 T C 0.978 175.791 174.700 0.189 0.000 0.993 112 T CA 0.201 62.359 62.100 0.097 0.000 0.994 112 T CB 0.842 69.755 68.868 0.076 0.000 1.025 112 T HN 0.716 nan 8.240 nan 0.000 0.529 113 E N 0.301 120.600 120.200 0.165 0.000 2.130 113 E HA -0.240 4.111 4.350 0.002 0.000 0.196 113 E C 1.808 178.505 176.600 0.162 0.000 0.998 113 E CA 1.707 58.209 56.400 0.171 0.000 0.806 113 E CB -0.065 29.686 29.700 0.084 0.000 0.738 113 E HN 0.792 nan 8.360 nan 0.000 0.459 114 E N -0.352 119.911 120.200 0.104 0.000 2.106 114 E HA -0.145 4.206 4.350 0.002 0.000 0.192 114 E C 2.078 178.720 176.600 0.070 0.000 0.984 114 E CA 1.037 57.483 56.400 0.077 0.000 0.806 114 E CB -0.084 29.650 29.700 0.056 0.000 0.750 114 E HN 0.091 nan 8.360 nan 0.000 0.458 115 V N -0.055 119.878 119.914 0.032 0.000 2.295 115 V HA -0.246 3.875 4.120 0.002 0.000 0.246 115 V C 1.772 177.812 176.094 -0.091 0.000 1.049 115 V CA 1.850 64.109 62.300 -0.068 0.000 1.024 115 V CB -0.593 31.090 31.823 -0.235 0.000 0.648 115 V HN 0.398 nan 8.190 nan 0.000 0.447 116 W N 0.242 121.518 121.300 -0.040 0.000 2.358 116 W HA -0.152 4.509 4.660 0.001 0.000 0.303 116 W C 2.389 178.920 176.519 0.020 0.000 1.208 116 W CA 1.408 58.740 57.345 -0.021 0.000 1.274 116 W CB -0.396 29.040 29.460 -0.040 0.000 1.138 116 W HN 0.258 nan 8.180 nan 0.000 0.515 117 D N -0.011 120.535 120.400 0.243 0.000 2.117 117 D HA -0.177 4.464 4.640 0.002 0.000 0.197 117 D C 1.886 178.280 176.300 0.157 0.000 0.987 117 D CA 1.414 55.517 54.000 0.172 0.000 0.829 117 D CB -0.439 40.427 40.800 0.109 0.000 0.961 117 D HN -0.006 nan 8.370 nan 0.000 0.460 118 K N 0.895 121.366 120.400 0.118 0.000 2.026 118 K HA -0.033 4.288 4.320 0.002 0.000 0.208 118 K C 2.112 178.807 176.600 0.158 0.000 1.048 118 K CA 0.832 57.191 56.287 0.120 0.000 0.929 118 K CB -0.548 32.006 32.500 0.090 0.000 0.713 118 K HN 0.120 nan 8.250 nan 0.000 0.439 119 I N 0.291 120.934 120.570 0.121 0.000 2.179 119 I HA -0.266 3.905 4.170 0.002 0.000 0.242 119 I C 2.038 178.245 176.117 0.150 0.000 1.088 119 I CA 1.115 62.487 61.300 0.120 0.000 1.357 119 I CB -0.162 37.854 38.000 0.027 0.000 1.051 119 I HN 0.124 nan 8.210 nan 0.000 0.409 120 L N -0.508 120.828 121.223 0.188 0.000 2.156 120 L HA -0.219 4.122 4.340 0.002 0.000 0.208 120 L C 2.615 179.573 176.870 0.146 0.000 1.095 120 L CA 1.218 56.161 54.840 0.172 0.000 0.770 120 L CB -0.772 41.406 42.059 0.198 0.000 0.914 120 L HN 0.314 nan 8.230 nan 0.000 0.439 121 H N -0.441 118.682 119.070 0.088 0.000 2.326 121 H HA -0.121 4.436 4.556 0.002 0.000 0.301 121 H C 2.096 177.469 175.328 0.076 0.000 1.081 121 H CA 1.912 58.003 56.048 0.072 0.000 1.334 121 H CB 0.172 29.975 29.762 0.068 0.000 1.385 121 H HN -0.021 nan 8.280 nan 0.000 0.504 122 V N 0.671 120.706 119.914 0.202 0.000 2.407 122 V HA -0.160 3.961 4.120 0.002 0.000 0.245 122 V C 1.765 177.896 176.094 0.061 0.000 1.041 122 V CA 1.807 64.192 62.300 0.143 0.000 1.040 122 V CB -0.311 31.624 31.823 0.187 0.000 0.671 122 V HN 0.511 nan 8.190 nan 0.000 0.455 123 N N -0.296 118.448 118.700 0.074 0.000 2.333 123 N HA -0.032 4.709 4.740 0.002 0.000 0.178 123 N C 1.458 176.976 175.510 0.013 0.000 1.018 123 N CA 1.089 54.168 53.050 0.048 0.000 0.882 123 N CB 0.109 38.630 38.487 0.058 0.000 0.984 123 N HN 0.361 nan 8.380 nan 0.000 0.434 124 V N 0.412 120.332 119.914 0.010 0.000 2.735 124 V HA 0.096 4.217 4.120 0.002 0.000 0.234 124 V C 1.930 178.002 176.094 -0.037 0.000 1.121 124 V CA 0.550 62.846 62.300 -0.008 0.000 1.160 124 V CB -0.203 31.627 31.823 0.011 0.000 0.908 124 V HN 0.022 nan 8.190 nan 0.000 0.495 125 K N 0.938 121.299 120.400 -0.064 0.000 2.026 125 K HA -0.116 4.205 4.320 0.002 0.000 0.208 125 K C 2.224 178.734 176.600 -0.149 0.000 1.048 125 K CA 1.630 57.847 56.287 -0.116 0.000 0.929 125 K CB -0.424 31.963 32.500 -0.187 0.000 0.713 125 K HN 0.437 nan 8.250 nan 0.000 0.439 126 A N 0.844 123.552 122.820 -0.186 0.000 1.972 126 A HA -0.144 4.178 4.320 0.002 0.000 0.219 126 A C 2.145 179.693 177.584 -0.059 0.000 1.169 126 A CA 1.901 53.859 52.037 -0.131 0.000 0.635 126 A CB -0.804 18.146 19.000 -0.083 0.000 0.810 126 A HN 0.264 nan 8.150 nan 0.000 0.446 127 T N -0.825 113.703 114.554 -0.044 0.000 2.708 127 T HA -0.140 4.212 4.350 0.002 0.000 0.266 127 T C 1.860 176.545 174.700 -0.026 0.000 1.037 127 T CA 1.570 63.655 62.100 -0.026 0.000 1.146 127 T CB -0.536 68.320 68.868 -0.020 0.000 0.865 127 T HN 0.204 nan 8.240 nan 0.000 0.435 128 V N 1.113 121.007 119.914 -0.033 0.000 2.427 128 V HA -0.026 4.095 4.120 0.002 0.000 0.248 128 V C 2.204 178.282 176.094 -0.026 0.000 1.051 128 V CA 1.432 63.716 62.300 -0.027 0.000 1.048 128 V CB -0.457 31.350 31.823 -0.027 0.000 0.666 128 V HN 0.465 nan 8.190 nan 0.000 0.456 129 L N -1.198 120.003 121.223 -0.036 0.000 2.156 129 L HA -0.113 4.228 4.340 0.002 0.000 0.208 129 L C 2.457 179.317 176.870 -0.016 0.000 1.095 129 L CA 1.611 56.434 54.840 -0.029 0.000 0.770 129 L CB -0.507 41.526 42.059 -0.043 0.000 0.914 129 L HN 0.386 nan 8.230 nan 0.000 0.439 130 M N -0.222 119.369 119.600 -0.015 0.000 2.117 130 M HA -0.160 4.322 4.480 0.002 0.000 0.262 130 M C 2.205 178.503 176.300 -0.004 0.000 1.065 130 M CA 1.975 57.272 55.300 -0.004 0.000 1.114 130 M CB -0.457 32.142 32.600 -0.002 0.000 1.361 130 M HN 0.053 nan 8.290 nan 0.000 0.408 131 T N 0.218 114.767 114.554 -0.008 0.000 2.708 131 T HA -0.199 4.152 4.350 0.002 0.000 0.266 131 T C 1.786 176.483 174.700 -0.005 0.000 1.037 131 T CA 1.767 63.863 62.100 -0.007 0.000 1.146 131 T CB -0.334 68.528 68.868 -0.010 0.000 0.865 131 T HN 0.463 nan 8.240 nan 0.000 0.435 132 K N 1.139 121.535 120.400 -0.007 0.000 2.103 132 K HA -0.080 4.241 4.320 0.002 0.000 0.207 132 K C 2.443 179.043 176.600 -0.001 0.000 1.048 132 K CA 1.331 57.615 56.287 -0.005 0.000 0.930 132 K CB -0.319 32.177 32.500 -0.007 0.000 0.716 132 K HN 0.297 nan 8.250 nan 0.000 0.444 133 A N 0.827 123.648 122.820 0.000 0.000 1.969 133 A HA -0.102 4.220 4.320 0.002 0.000 0.218 133 A C 2.153 179.740 177.584 0.006 0.000 1.169 133 A CA 1.723 53.763 52.037 0.004 0.000 0.635 133 A CB -0.526 18.478 19.000 0.007 0.000 0.810 133 A HN 0.328 nan 8.150 nan 0.000 0.445 134 V N -3.527 116.390 119.914 0.005 0.000 2.878 134 V HA -0.008 4.113 4.120 0.002 0.000 0.250 134 V C 2.043 178.139 176.094 0.004 0.000 1.075 134 V CA 1.286 63.589 62.300 0.006 0.000 1.096 134 V CB -0.716 31.111 31.823 0.006 0.000 0.724 134 V HN 0.131 nan 8.190 nan 0.000 0.467 135 V N 1.360 121.275 119.914 0.001 0.000 2.282 135 V HA -0.141 3.980 4.120 0.002 0.000 0.249 135 V C 0.499 176.594 176.094 0.001 0.000 1.057 135 V CA 3.127 65.427 62.300 -0.000 0.000 1.032 135 V CB -1.797 30.025 31.823 -0.003 0.000 0.645 135 V HN 0.516 nan 8.190 nan 0.000 0.447 136 P HA -0.122 nan 4.420 nan 0.000 0.218 136 P C 1.538 178.841 177.300 0.005 0.000 1.148 136 P CA 1.201 64.303 63.100 0.003 0.000 0.822 136 P CB -0.035 31.668 31.700 0.003 0.000 0.784 137 E N -0.806 119.398 120.200 0.007 0.000 2.072 137 E HA -0.072 4.280 4.350 0.002 0.000 0.191 137 E C 2.051 178.656 176.600 0.009 0.000 0.985 137 E CA 1.105 57.511 56.400 0.010 0.000 0.801 137 E CB -0.736 28.973 29.700 0.014 0.000 0.750 137 E HN 0.355 nan 8.360 nan 0.000 0.452 138 M N 0.515 120.119 119.600 0.006 0.000 2.117 138 M HA -0.152 4.329 4.480 0.002 0.000 0.262 138 M C 2.074 178.376 176.300 0.003 0.000 1.065 138 M CA 1.370 56.672 55.300 0.003 0.000 1.114 138 M CB -0.308 32.291 32.600 -0.000 0.000 1.361 138 M HN 0.041 nan 8.290 nan 0.000 0.408 139 E N 0.516 120.717 120.200 0.002 0.000 2.085 139 E HA -0.206 4.145 4.350 0.002 0.000 0.194 139 E C 1.918 178.520 176.600 0.004 0.000 0.994 139 E CA 1.198 57.599 56.400 0.002 0.000 0.801 139 E CB -0.102 29.599 29.700 0.002 0.000 0.743 139 E HN 0.485 nan 8.360 nan 0.000 0.453 140 K N 0.241 120.644 120.400 0.005 0.000 2.211 140 K HA -0.046 4.275 4.320 0.002 0.000 0.203 140 K C 1.849 178.453 176.600 0.007 0.000 1.050 140 K CA 0.653 56.944 56.287 0.006 0.000 0.945 140 K CB 0.129 32.633 32.500 0.007 0.000 0.732 140 K HN -0.034 nan 8.250 nan 0.000 0.451 141 R N -0.448 120.056 120.500 0.007 0.000 2.310 141 R HA 0.055 4.396 4.340 0.002 0.000 0.202 141 R C 1.076 177.378 176.300 0.005 0.000 0.933 141 R CA 0.824 56.929 56.100 0.007 0.000 1.054 141 R CB 0.488 30.793 30.300 0.008 0.000 0.985 141 R HN 0.438 nan 8.270 nan 0.000 0.489 142 G N 0.102 108.904 108.800 0.004 0.000 2.157 142 G HA2 -0.193 3.768 3.960 0.002 0.000 0.239 142 G HA3 -0.193 3.768 3.960 0.002 0.000 0.239 142 G C 0.363 175.263 174.900 0.001 0.000 0.982 142 G CA 0.140 45.242 45.100 0.003 0.000 0.650 142 G HN 0.791 nan 8.290 nan 0.000 0.527 143 G N -2.289 106.511 108.800 -0.001 0.000 2.369 143 G HA2 0.689 4.650 3.960 0.002 0.000 0.295 143 G HA3 0.689 4.650 3.960 0.002 0.000 0.295 143 G C 0.119 175.015 174.900 -0.007 0.000 1.298 143 G CA 1.056 46.153 45.100 -0.004 0.000 0.940 143 G HN 2.358 nan 8.290 nan 0.000 0.536 144 G N -1.730 107.063 108.800 -0.012 0.000 2.342 144 G HA2 0.749 4.710 3.960 0.002 0.000 0.297 144 G HA3 0.749 4.710 3.960 0.002 0.000 0.297 144 G C -1.205 173.682 174.900 -0.022 0.000 1.313 144 G CA 0.901 45.991 45.100 -0.016 0.000 0.830 144 G HN 1.925 nan 8.290 nan 0.000 0.506 145 S N -1.263 114.423 115.700 -0.025 0.000 2.571 145 S HA 0.697 5.169 4.470 0.002 0.000 0.284 145 S C -0.996 173.591 174.600 -0.022 0.000 1.128 145 S CA -0.493 57.688 58.200 -0.030 0.000 0.970 145 S CB 1.593 64.766 63.200 -0.045 0.000 1.039 145 S HN 1.053 nan 8.310 nan 0.000 0.485 146 V N 5.713 125.615 119.914 -0.019 0.000 2.495 146 V HA 0.644 4.765 4.120 0.002 0.000 0.298 146 V C -0.791 175.297 176.094 -0.010 0.000 1.031 146 V CA -0.811 61.482 62.300 -0.012 0.000 0.871 146 V CB 1.690 33.507 31.823 -0.011 0.000 0.988 146 V HN 0.798 nan 8.190 nan 0.000 0.432 147 L N 6.541 127.762 121.223 -0.003 0.000 2.376 147 L HA 0.648 4.989 4.340 0.002 0.000 0.275 147 L C -0.959 175.916 176.870 0.009 0.000 0.987 147 L CA -0.207 54.636 54.840 0.005 0.000 0.828 147 L CB 1.601 43.665 42.059 0.009 0.000 1.249 147 L HN 0.596 nan 8.230 nan 0.000 0.409 148 I N 4.966 125.542 120.570 0.011 0.000 2.377 148 I HA 0.360 4.531 4.170 0.002 0.000 0.293 148 I C -0.161 175.970 176.117 0.023 0.000 0.987 148 I CA -0.837 60.470 61.300 0.011 0.000 1.185 148 I CB 2.135 40.136 38.000 0.001 0.000 1.341 148 I HN 0.246 nan 8.210 nan 0.000 0.455 149 V N 5.860 125.792 119.914 0.030 0.000 2.348 149 V HA 0.233 4.354 4.120 0.002 0.000 0.270 149 V C 0.342 176.467 176.094 0.051 0.000 1.037 149 V CA 0.081 62.411 62.300 0.051 0.000 0.872 149 V CB 0.898 32.759 31.823 0.064 0.000 1.002 149 V HN 0.900 nan 8.190 nan 0.000 0.464 150 S N 3.652 119.382 115.700 0.049 0.000 4.213 150 S HA 0.730 5.201 4.470 0.002 0.000 0.205 150 S C 0.198 174.849 174.600 0.085 0.000 1.008 150 S CA 0.293 58.505 58.200 0.020 0.000 1.742 150 S CB 1.441 64.621 63.200 -0.033 0.000 0.754 150 S HN 0.849 nan 8.310 nan 0.000 0.715 151 S N -1.230 114.518 115.700 0.080 0.000 2.586 151 S HA 0.304 4.775 4.470 0.002 0.000 0.277 151 S C 0.121 174.809 174.600 0.147 0.000 1.131 151 S CA -0.014 58.297 58.200 0.186 0.000 0.848 151 S CB 0.919 64.288 63.200 0.282 0.000 1.091 151 S HN 0.689 nan 8.310 nan 0.000 0.453 152 V N 4.275 124.310 119.914 0.202 0.000 2.594 152 V HA 0.068 4.189 4.120 0.002 0.000 0.253 152 V C 2.243 178.327 176.094 -0.018 0.000 1.069 152 V CA 2.972 65.374 62.300 0.171 0.000 1.082 152 V CB -0.964 30.942 31.823 0.137 0.000 0.680 152 V HN 1.074 nan 8.190 nan 0.000 0.469 153 G N -0.747 107.949 108.800 -0.173 0.000 2.501 153 G HA2 -0.225 3.736 3.960 0.002 0.000 0.220 153 G HA3 -0.225 3.736 3.960 0.002 0.000 0.220 153 G C 1.681 176.501 174.900 -0.132 0.000 1.114 153 G CA 0.914 45.843 45.100 -0.286 0.000 0.757 153 G HN 0.737 nan 8.290 nan 0.000 0.559 154 A N -0.202 122.520 122.820 -0.164 0.000 1.972 154 A HA 0.054 4.375 4.320 0.002 0.000 0.219 154 A C 2.084 179.428 177.584 -0.400 0.000 1.169 154 A CA 1.375 53.221 52.037 -0.317 0.000 0.635 154 A CB -0.375 18.340 19.000 -0.475 0.000 0.810 154 A HN 0.498 nan 8.150 nan 0.000 0.446 155 Y N -2.343 117.838 120.300 -0.197 0.000 2.396 155 Y HA 0.149 4.700 4.550 0.002 0.000 0.292 155 Y C 0.585 176.155 175.900 -0.550 0.000 1.128 155 Y CA 0.407 58.288 58.100 -0.365 0.000 1.194 155 Y CB 0.441 38.653 38.460 -0.414 0.000 1.124 155 Y HN 0.276 nan 8.280 nan 0.000 0.543 156 H N 0.453 119.543 119.070 0.033 0.000 3.036 156 H HA 0.285 4.843 4.556 0.002 0.000 0.295 156 H C -2.727 172.495 175.328 -0.176 0.000 1.124 156 H CA -2.863 53.149 56.048 -0.060 0.000 1.507 156 H CB 0.793 30.512 29.762 -0.071 0.000 1.591 156 H HN -0.002 nan 8.280 nan 0.000 0.510 157 P HA -0.007 nan 4.420 nan 0.000 0.268 157 P C -0.003 177.284 177.300 -0.021 0.000 1.204 157 P CA 0.005 63.091 63.100 -0.024 0.000 0.768 157 P CB 0.390 32.123 31.700 0.055 0.000 0.842 158 F N 4.575 124.605 119.950 0.133 0.000 2.471 158 F HA 0.191 4.719 4.527 0.002 0.000 0.353 158 F C -1.239 174.604 175.800 0.072 0.000 1.113 158 F CA -1.873 56.194 58.000 0.112 0.000 1.262 158 F CB -0.598 38.478 39.000 0.128 0.000 1.146 158 F HN 0.248 nan 8.300 nan 0.000 0.578 159 P HA 0.007 nan 4.420 nan 0.000 0.271 159 P C -0.087 177.191 177.300 -0.037 0.000 1.216 159 P CA 0.121 63.284 63.100 0.105 0.000 0.771 159 P CB 0.669 32.440 31.700 0.118 0.000 0.864 160 N N 0.642 119.255 118.700 -0.146 0.000 2.909 160 N HA -0.142 4.599 4.740 0.002 0.000 0.242 160 N C -0.055 175.292 175.510 -0.272 0.000 0.975 160 N CA 0.745 53.540 53.050 -0.425 0.000 0.921 160 N CB -1.090 36.712 38.487 -1.140 0.000 1.112 160 N HN 0.506 nan 8.380 nan 0.000 0.581 161 L N -0.103 121.125 121.223 0.007 0.000 3.110 161 L HA 0.239 4.580 4.340 0.002 0.000 0.266 161 L C 2.057 179.065 176.870 0.230 0.000 1.257 161 L CA 0.307 55.240 54.840 0.156 0.000 1.038 161 L CB 0.299 42.497 42.059 0.232 0.000 1.395 161 L HN 0.110 nan 8.230 nan 0.000 0.566 162 G N 2.009 110.912 108.800 0.172 0.000 2.514 162 G HA2 -0.211 3.750 3.960 0.002 0.000 0.217 162 G HA3 -0.211 3.750 3.960 0.002 0.000 0.217 162 G C -0.713 174.230 174.900 0.071 0.000 1.198 162 G CA 0.940 46.125 45.100 0.141 0.000 0.780 162 G HN 0.286 nan 8.290 nan 0.000 0.565 163 P HA -0.145 nan 4.420 nan 0.000 0.215 163 P C 1.532 178.730 177.300 -0.171 0.000 1.153 163 P CA 1.151 63.903 63.100 -0.579 0.000 0.853 163 P CB -0.179 30.809 31.700 -1.186 0.000 0.788 164 Y N 1.022 121.264 120.300 -0.097 0.000 2.128 164 Y HA -0.249 4.302 4.550 0.002 0.000 0.284 164 Y C 1.994 177.939 175.900 0.075 0.000 1.154 164 Y CA 1.740 59.857 58.100 0.029 0.000 1.149 164 Y CB -1.026 37.484 38.460 0.083 0.000 0.976 164 Y HN -0.136 nan 8.280 nan 0.000 0.505 165 N N 0.181 118.966 118.700 0.142 0.000 2.069 165 N HA -0.195 4.546 4.740 0.002 0.000 0.191 165 N C 1.990 177.479 175.510 -0.036 0.000 1.031 165 N CA 1.876 54.952 53.050 0.042 0.000 0.852 165 N CB -0.775 37.793 38.487 0.136 0.000 1.018 165 N HN 0.347 nan 8.380 nan 0.000 0.423 166 V N 1.661 121.605 119.914 0.050 0.000 2.332 166 V HA -0.238 3.883 4.120 0.002 0.000 0.248 166 V C 2.613 178.731 176.094 0.041 0.000 1.055 166 V CA 2.066 64.422 62.300 0.093 0.000 1.038 166 V CB -0.940 31.060 31.823 0.294 0.000 0.651 166 V HN 0.471 nan 8.190 nan 0.000 0.450 167 S N -0.259 115.451 115.700 0.017 0.000 2.382 167 S HA -0.221 4.250 4.470 0.002 0.000 0.228 167 S C 1.973 176.507 174.600 -0.111 0.000 1.027 167 S CA 1.101 59.289 58.200 -0.020 0.000 0.991 167 S CB -0.330 62.860 63.200 -0.016 0.000 0.823 167 S HN 0.469 nan 8.310 nan 0.000 0.469 168 K N 1.211 121.482 120.400 -0.215 0.000 2.103 168 K HA 0.067 4.389 4.320 0.002 0.000 0.204 168 K C 2.358 178.847 176.600 -0.186 0.000 1.052 168 K CA 1.504 57.656 56.287 -0.225 0.000 0.945 168 K CB -1.426 30.891 32.500 -0.305 0.000 0.722 168 K HN 0.521 nan 8.250 nan 0.000 0.443 169 T N 1.679 116.129 114.554 -0.173 0.000 2.720 169 T HA -0.144 4.207 4.350 0.002 0.000 0.268 169 T C 1.984 176.605 174.700 -0.131 0.000 1.037 169 T CA 1.584 63.574 62.100 -0.185 0.000 1.144 169 T CB -0.289 68.497 68.868 -0.136 0.000 0.864 169 T HN 0.311 nan 8.240 nan 0.000 0.444 170 A N 1.394 124.166 122.820 -0.080 0.000 1.948 170 A HA -0.058 4.263 4.320 0.002 0.000 0.220 170 A C 2.291 179.838 177.584 -0.061 0.000 1.177 170 A CA 1.328 53.333 52.037 -0.053 0.000 0.636 170 A CB -0.937 18.050 19.000 -0.022 0.000 0.815 170 A HN 0.510 nan 8.150 nan 0.000 0.449 171 L N -0.636 120.542 121.223 -0.074 0.000 2.201 171 L HA -0.156 4.185 4.340 0.002 0.000 0.212 171 L C 2.420 179.249 176.870 -0.069 0.000 1.105 171 L CA 0.659 55.461 54.840 -0.064 0.000 0.775 171 L CB -0.520 41.502 42.059 -0.063 0.000 0.913 171 L HN 0.412 nan 8.230 nan 0.000 0.440 172 L N -0.548 120.611 121.223 -0.107 0.000 2.046 172 L HA -0.129 4.213 4.340 0.002 0.000 0.208 172 L C 2.711 179.545 176.870 -0.059 0.000 1.077 172 L CA 1.471 56.251 54.840 -0.099 0.000 0.747 172 L CB -1.284 40.664 42.059 -0.184 0.000 0.896 172 L HN 0.298 nan 8.230 nan 0.000 0.432 173 G N 0.328 109.092 108.800 -0.061 0.000 2.418 173 G HA2 -0.275 3.686 3.960 0.002 0.000 0.217 173 G HA3 -0.275 3.686 3.960 0.002 0.000 0.217 173 G C 1.595 176.476 174.900 -0.032 0.000 1.158 173 G CA 0.746 45.822 45.100 -0.041 0.000 0.771 173 G HN 0.208 nan 8.290 nan 0.000 0.545 174 L N 1.060 122.263 121.223 -0.033 0.000 2.046 174 L HA -0.031 4.310 4.340 0.002 0.000 0.208 174 L C 2.914 179.770 176.870 -0.022 0.000 1.077 174 L CA 2.622 57.446 54.840 -0.026 0.000 0.747 174 L CB -1.043 41.000 42.059 -0.026 0.000 0.896 174 L HN 0.196 nan 8.230 nan 0.000 0.432 175 T N -0.141 114.399 114.554 -0.023 0.000 2.665 175 T HA -0.191 4.161 4.350 0.002 0.000 0.268 175 T C 1.909 176.599 174.700 -0.016 0.000 1.035 175 T CA 1.644 63.734 62.100 -0.016 0.000 1.151 175 T CB -0.188 68.674 68.868 -0.010 0.000 0.862 175 T HN 0.257 nan 8.240 nan 0.000 0.438 176 K N 1.400 121.790 120.400 -0.016 0.000 2.057 176 K HA 0.004 4.325 4.320 0.002 0.000 0.207 176 K C 2.199 178.788 176.600 -0.018 0.000 1.049 176 K CA 0.962 57.239 56.287 -0.016 0.000 0.931 176 K CB -0.597 31.895 32.500 -0.014 0.000 0.714 176 K HN 0.409 nan 8.250 nan 0.000 0.440 177 N N 0.984 119.673 118.700 -0.018 0.000 2.142 177 N HA -0.090 4.651 4.740 0.002 0.000 0.186 177 N C 2.075 177.575 175.510 -0.017 0.000 1.023 177 N CA 0.861 53.901 53.050 -0.017 0.000 0.852 177 N CB -0.109 38.367 38.487 -0.017 0.000 0.998 177 N HN 0.120 nan 8.380 nan 0.000 0.424 178 L N 1.023 122.235 121.223 -0.017 0.000 2.093 178 L HA -0.105 4.236 4.340 0.002 0.000 0.208 178 L C 2.578 179.437 176.870 -0.018 0.000 1.085 178 L CA 0.848 55.678 54.840 -0.017 0.000 0.755 178 L CB -0.439 41.611 42.059 -0.016 0.000 0.904 178 L HN 0.115 nan 8.230 nan 0.000 0.435 179 A N -0.345 122.463 122.820 -0.021 0.000 1.902 179 A HA -0.151 4.171 4.320 0.002 0.000 0.217 179 A C 2.337 179.904 177.584 -0.028 0.000 1.181 179 A CA 1.744 53.765 52.037 -0.026 0.000 0.623 179 A CB -0.806 18.176 19.000 -0.030 0.000 0.818 179 A HN 0.183 nan 8.150 nan 0.000 0.443 180 V N 0.150 120.049 119.914 -0.025 0.000 2.295 180 V HA -0.260 3.861 4.120 0.002 0.000 0.246 180 V C 2.347 178.430 176.094 -0.018 0.000 1.049 180 V CA 2.346 64.633 62.300 -0.023 0.000 1.024 180 V CB -0.753 31.059 31.823 -0.019 0.000 0.648 180 V HN 0.649 nan 8.190 nan 0.000 0.447 181 E N -0.460 119.730 120.200 -0.016 0.000 2.299 181 E HA 0.031 4.382 4.350 0.002 0.000 0.193 181 E C 1.903 178.496 176.600 -0.012 0.000 0.998 181 E CA 0.561 56.954 56.400 -0.013 0.000 0.851 181 E CB 0.085 29.778 29.700 -0.012 0.000 0.795 181 E HN 0.514 nan 8.360 nan 0.000 0.492 182 L N -0.019 121.196 121.223 -0.014 0.000 2.585 182 L HA 0.227 4.568 4.340 0.002 0.000 0.226 182 L C 2.276 179.138 176.870 -0.013 0.000 1.113 182 L CA -0.061 54.772 54.840 -0.012 0.000 0.876 182 L CB -0.014 42.038 42.059 -0.013 0.000 1.072 182 L HN 0.064 nan 8.230 nan 0.000 0.468 183 A N 1.536 124.347 122.820 -0.016 0.000 1.917 183 A HA -0.128 4.193 4.320 0.002 0.000 0.219 183 A C -0.079 177.501 177.584 -0.007 0.000 1.182 183 A CA 1.627 53.654 52.037 -0.016 0.000 0.633 183 A CB -1.623 17.363 19.000 -0.023 0.000 0.819 183 A HN 0.273 nan 8.150 nan 0.000 0.448 184 P HA -0.111 nan 4.420 nan 0.000 0.221 184 P C 0.880 178.180 177.300 0.000 0.000 1.145 184 P CA 1.049 64.149 63.100 -0.001 0.000 0.795 184 P CB -0.064 31.636 31.700 -0.001 0.000 0.775 185 R N -1.611 118.887 120.500 -0.002 0.000 2.334 185 R HA 0.153 4.494 4.340 0.002 0.000 0.220 185 R C 0.341 176.640 176.300 -0.002 0.000 0.917 185 R CA -0.016 56.083 56.100 -0.002 0.000 1.073 185 R CB -0.800 29.498 30.300 -0.003 0.000 1.056 185 R HN -0.013 nan 8.270 nan 0.000 0.506 186 N N 0.666 119.365 118.700 -0.001 0.000 2.754 186 N HA -0.188 4.553 4.740 0.002 0.000 0.248 186 N C -1.261 174.245 175.510 -0.007 0.000 1.093 186 N CA 0.605 53.654 53.050 -0.001 0.000 0.699 186 N CB -0.922 37.567 38.487 0.003 0.000 1.016 186 N HN 0.286 nan 8.380 nan 0.000 0.552 187 I N 0.944 121.508 120.570 -0.010 0.000 2.362 187 I HA 0.312 4.483 4.170 0.002 0.000 0.289 187 I C 0.634 176.739 176.117 -0.020 0.000 0.994 187 I CA -0.676 60.616 61.300 -0.014 0.000 1.158 187 I CB 1.390 39.383 38.000 -0.012 0.000 1.315 187 I HN -0.023 nan 8.210 nan 0.000 0.451 188 R N 4.842 125.327 120.500 -0.025 0.000 2.457 188 R HA 0.733 5.074 4.340 0.002 0.000 0.284 188 R C -1.150 175.133 176.300 -0.028 0.000 1.024 188 R CA -0.755 55.325 56.100 -0.032 0.000 1.025 188 R CB 2.006 32.282 30.300 -0.041 0.000 1.063 188 R HN 0.322 nan 8.270 nan 0.000 0.493 189 V N 3.205 123.103 119.914 -0.027 0.000 2.524 189 V HA 0.366 4.487 4.120 0.002 0.000 0.297 189 V C -0.556 175.529 176.094 -0.015 0.000 1.035 189 V CA -0.928 61.361 62.300 -0.019 0.000 0.867 189 V CB 1.590 33.403 31.823 -0.017 0.000 1.004 189 V HN 0.800 nan 8.190 nan 0.000 0.426 190 N N 1.687 120.383 118.700 -0.007 0.000 2.761 190 N HA 0.683 5.424 4.740 0.002 0.000 0.283 190 N C -1.474 174.045 175.510 0.015 0.000 1.377 190 N CA -0.368 52.685 53.050 0.006 0.000 0.791 190 N CB 2.415 40.909 38.487 0.011 0.000 1.540 190 N HN 0.694 nan 8.380 nan 0.000 0.539 191 C N 1.014 120.332 119.300 0.030 0.000 2.609 191 C HA 0.636 5.097 4.460 0.002 0.000 0.313 191 C C -1.217 173.808 174.990 0.058 0.000 1.175 191 C CA -0.707 58.333 59.018 0.037 0.000 1.434 191 C CB 0.329 28.087 27.740 0.031 0.000 2.005 191 C HN 0.658 nan 8.230 nan 0.000 0.471 192 L N 5.713 126.973 121.223 0.061 0.000 2.282 192 L HA 0.802 5.143 4.340 0.002 0.000 0.288 192 L C 0.039 176.965 176.870 0.093 0.000 1.033 192 L CA 0.053 54.939 54.840 0.076 0.000 0.807 192 L CB 1.366 43.467 42.059 0.070 0.000 1.209 192 L HN 0.887 nan 8.230 nan 0.000 0.423 193 A N 6.787 129.677 122.820 0.117 0.000 2.508 193 A HA 0.741 5.062 4.320 0.002 0.000 0.336 193 A C -2.640 175.036 177.584 0.153 0.000 1.360 193 A CA -1.427 50.700 52.037 0.149 0.000 0.841 193 A CB -0.244 18.887 19.000 0.218 0.000 1.136 193 A HN 0.609 nan 8.150 nan 0.000 0.489 194 P HA 0.312 nan 4.420 nan 0.000 0.274 194 P C 0.913 178.337 177.300 0.206 0.000 1.231 194 P CA 0.189 63.383 63.100 0.155 0.000 0.790 194 P CB 1.221 33.012 31.700 0.151 0.000 0.951 195 G N 1.653 110.560 108.800 0.178 0.000 2.928 195 G HA2 0.220 4.182 3.960 0.002 0.000 0.163 195 G HA3 0.220 4.182 3.960 0.002 0.000 0.163 195 G C -0.575 174.475 174.900 0.249 0.000 1.573 195 G CA -0.596 44.643 45.100 0.231 0.000 1.084 195 G HN 0.485 nan 8.290 nan 0.000 0.569 196 L N 1.497 122.833 121.223 0.188 0.000 2.363 196 L HA 0.290 4.631 4.340 0.002 0.000 0.286 196 L C -0.786 176.064 176.870 -0.034 0.000 1.106 196 L CA -0.390 54.504 54.840 0.090 0.000 0.859 196 L CB 0.048 42.159 42.059 0.086 0.000 1.223 196 L HN 0.130 nan 8.230 nan 0.000 0.446 197 I N 4.494 125.038 120.570 -0.044 0.000 2.441 197 I HA 0.255 4.426 4.170 0.002 0.000 0.295 197 I C 0.336 176.314 176.117 -0.233 0.000 0.994 197 I CA -0.803 60.431 61.300 -0.111 0.000 1.144 197 I CB 1.685 39.681 38.000 -0.006 0.000 1.314 197 I HN 0.434 nan 8.210 nan 0.000 0.445 198 K N 4.898 125.028 120.400 -0.450 0.000 2.294 198 K HA 0.260 4.581 4.320 0.002 0.000 0.288 198 K C 0.193 176.749 176.600 -0.073 0.000 1.072 198 K CA 0.033 55.910 56.287 -0.684 0.000 0.960 198 K CB 0.225 32.143 32.500 -0.971 0.000 1.043 198 K HN 0.833 nan 8.250 nan 0.000 0.455 199 T N -1.297 113.414 114.554 0.262 0.000 2.812 199 T HA 0.219 4.571 4.350 0.002 0.000 0.294 199 T C 0.763 175.685 174.700 0.370 0.000 1.159 199 T CA -0.967 61.301 62.100 0.281 0.000 1.008 199 T CB 1.017 70.010 68.868 0.208 0.000 1.289 199 T HN 0.211 nan 8.240 nan 0.000 0.514 200 N N -0.184 118.653 118.700 0.229 0.000 2.166 200 N HA -0.001 4.740 4.740 0.002 0.000 0.186 200 N C 1.226 176.834 175.510 0.164 0.000 1.019 200 N CA 0.800 53.939 53.050 0.149 0.000 0.856 200 N CB -0.691 37.852 38.487 0.095 0.000 0.993 200 N HN 0.555 nan 8.380 nan 0.000 0.426 201 F N 1.783 121.744 119.950 0.018 0.000 2.216 201 F HA -0.096 4.432 4.527 0.002 0.000 0.300 201 F C 2.193 177.958 175.800 -0.059 0.000 1.085 201 F CA 1.137 59.118 58.000 -0.032 0.000 1.326 201 F CB -0.446 38.546 39.000 -0.013 0.000 1.027 201 F HN 0.052 nan 8.300 nan 0.000 0.497 202 S N -1.483 114.259 115.700 0.069 0.000 2.556 202 S HA 0.017 4.489 4.470 0.002 0.000 0.216 202 S C 1.706 176.275 174.600 -0.052 0.000 0.970 202 S CA 0.023 58.219 58.200 -0.007 0.000 0.912 202 S CB -0.307 63.007 63.200 0.190 0.000 0.790 202 S HN 0.504 nan 8.310 nan 0.000 0.504 203 Q N 1.205 120.873 119.800 -0.221 0.000 2.152 203 Q HA -0.124 4.217 4.340 0.002 0.000 0.206 203 Q C 1.803 177.347 176.000 -0.760 0.000 0.985 203 Q CA 2.153 57.497 55.803 -0.764 0.000 0.863 203 Q CB -0.526 27.914 28.738 -0.496 0.000 0.904 203 Q HN 0.624 nan 8.270 nan 0.000 0.422 204 V N 0.475 120.095 119.914 -0.490 0.000 2.469 204 V HA -0.270 3.851 4.120 0.002 0.000 0.251 204 V C 2.053 177.964 176.094 -0.305 0.000 1.064 204 V CA 1.479 63.519 62.300 -0.434 0.000 1.066 204 V CB -0.597 30.895 31.823 -0.552 0.000 0.667 204 V HN 0.377 nan 8.190 nan 0.000 0.461 205 L N -0.449 120.630 121.223 -0.240 0.000 2.209 205 L HA -0.019 4.322 4.340 0.002 0.000 0.207 205 L C 2.171 179.082 176.870 0.069 0.000 1.094 205 L CA 1.215 56.035 54.840 -0.034 0.000 0.790 205 L CB -0.343 41.716 42.059 -0.001 0.000 0.932 205 L HN 0.677 nan 8.230 nan 0.000 0.447 206 W N -0.614 120.656 121.300 -0.050 0.000 2.702 206 W HA 0.245 4.907 4.660 0.002 0.000 0.369 206 W C 1.570 178.076 176.519 -0.022 0.000 0.987 206 W CA -0.350 56.983 57.345 -0.021 0.000 1.702 206 W CB -0.851 28.595 29.460 -0.023 0.000 1.138 206 W HN 0.176 nan 8.180 nan 0.000 0.552 207 M N 1.039 120.378 119.600 -0.436 0.000 2.180 207 M HA -0.031 4.450 4.480 0.002 0.000 0.260 207 M C 0.544 176.754 176.300 -0.151 0.000 1.071 207 M CA 1.816 56.860 55.300 -0.427 0.000 1.096 207 M CB -1.044 31.317 32.600 -0.399 0.000 1.276 207 M HN -0.290 nan 8.290 nan 0.000 0.426 208 D N 0.529 120.874 120.400 -0.092 0.000 2.304 208 D HA 0.122 4.763 4.640 0.002 0.000 0.247 208 D C 0.597 176.910 176.300 0.022 0.000 1.089 208 D CA -0.053 53.925 54.000 -0.037 0.000 0.910 208 D CB 1.660 42.434 40.800 -0.043 0.000 1.199 208 D HN 0.194 nan 8.370 nan 0.000 0.426 209 K N 1.534 121.952 120.400 0.031 0.000 2.074 209 K HA -0.184 4.137 4.320 0.002 0.000 0.209 209 K C 1.818 178.456 176.600 0.063 0.000 1.048 209 K CA 1.516 57.836 56.287 0.055 0.000 0.926 209 K CB -0.066 32.458 32.500 0.041 0.000 0.713 209 K HN 0.429 nan 8.250 nan 0.000 0.444 210 A N 0.659 123.506 122.820 0.046 0.000 1.898 210 A HA -0.158 4.163 4.320 0.002 0.000 0.216 210 A C 2.105 179.745 177.584 0.093 0.000 1.181 210 A CA 1.574 53.644 52.037 0.054 0.000 0.620 210 A CB -0.398 18.613 19.000 0.019 0.000 0.819 210 A HN 0.215 nan 8.150 nan 0.000 0.442 211 R N -0.431 120.118 120.500 0.082 0.000 2.148 211 R HA -0.068 4.273 4.340 0.002 0.000 0.223 211 R C 2.251 178.672 176.300 0.202 0.000 1.088 211 R CA 1.422 57.605 56.100 0.137 0.000 0.985 211 R CB -0.129 30.214 30.300 0.071 0.000 0.880 211 R HN 0.509 nan 8.270 nan 0.000 0.451 212 K N 0.339 120.837 120.400 0.164 0.000 2.062 212 K HA -0.172 4.149 4.320 0.002 0.000 0.205 212 K C 1.628 178.314 176.600 0.143 0.000 1.051 212 K CA 1.553 57.948 56.287 0.181 0.000 0.941 212 K CB 0.131 32.743 32.500 0.187 0.000 0.719 212 K HN 0.016 nan 8.250 nan 0.000 0.440 213 E N -0.366 119.913 120.200 0.131 0.000 2.152 213 E HA -0.174 4.178 4.350 0.002 0.000 0.192 213 E C 1.734 178.411 176.600 0.128 0.000 0.983 213 E CA 0.897 57.361 56.400 0.106 0.000 0.818 213 E CB -0.236 29.519 29.700 0.092 0.000 0.758 213 E HN 0.366 nan 8.360 nan 0.000 0.467 214 Y N -0.338 119.991 120.300 0.048 0.000 2.263 214 Y HA -0.139 4.412 4.550 0.002 0.000 0.292 214 Y C 1.723 177.659 175.900 0.060 0.000 1.130 214 Y CA 1.305 59.433 58.100 0.047 0.000 1.179 214 Y CB -0.002 38.484 38.460 0.043 0.000 0.998 214 Y HN 0.048 nan 8.280 nan 0.000 0.532 215 M N 0.466 120.073 119.600 0.013 0.000 2.200 215 M HA -0.132 4.349 4.480 0.002 0.000 0.265 215 M C 1.926 178.191 176.300 -0.058 0.000 1.066 215 M CA 1.547 56.817 55.300 -0.049 0.000 1.127 215 M CB -0.824 31.842 32.600 0.111 0.000 1.379 215 M HN 0.233 nan 8.290 nan 0.000 0.420 216 K N -0.153 120.240 120.400 -0.012 0.000 2.103 216 K HA -0.124 4.197 4.320 0.002 0.000 0.204 216 K C 1.927 178.501 176.600 -0.042 0.000 1.052 216 K CA 1.136 57.416 56.287 -0.012 0.000 0.945 216 K CB -0.026 32.480 32.500 0.010 0.000 0.722 216 K HN 0.411 nan 8.250 nan 0.000 0.443 217 E N 0.260 120.423 120.200 -0.062 0.000 2.072 217 E HA -0.143 4.208 4.350 0.002 0.000 0.191 217 E C 2.078 178.605 176.600 -0.123 0.000 0.985 217 E CA 1.093 57.451 56.400 -0.070 0.000 0.801 217 E CB 0.005 29.681 29.700 -0.040 0.000 0.750 217 E HN 0.109 nan 8.360 nan 0.000 0.452 218 S N 0.376 115.933 115.700 -0.238 0.000 2.387 218 S HA -0.039 4.432 4.470 0.002 0.000 0.226 218 S C 1.859 176.374 174.600 -0.143 0.000 1.026 218 S CA 0.667 58.711 58.200 -0.260 0.000 0.972 218 S CB -0.018 62.880 63.200 -0.504 0.000 0.814 218 S HN 0.150 nan 8.310 nan 0.000 0.477 219 L N 0.308 121.472 121.223 -0.098 0.000 2.492 219 L HA 0.312 4.653 4.340 0.002 0.000 0.223 219 L C 1.202 178.048 176.870 -0.039 0.000 1.132 219 L CA 0.212 55.028 54.840 -0.039 0.000 0.850 219 L CB -0.242 41.831 42.059 0.024 0.000 0.966 219 L HN 0.273 nan 8.230 nan 0.000 0.454 220 R N 1.161 121.633 120.500 -0.047 0.000 3.261 220 R HA -0.164 4.177 4.340 0.002 0.000 0.257 220 R C -0.551 175.736 176.300 -0.023 0.000 1.014 220 R CA 0.356 56.434 56.100 -0.037 0.000 0.681 220 R CB -1.519 28.756 30.300 -0.042 0.000 1.155 220 R HN 0.528 nan 8.270 nan 0.000 0.424 221 I N -3.612 116.948 120.570 -0.017 0.000 2.693 221 I HA 0.439 4.611 4.170 0.002 0.000 0.303 221 I C 0.957 177.067 176.117 -0.012 0.000 1.025 221 I CA -1.166 60.128 61.300 -0.011 0.000 1.086 221 I CB 2.008 40.006 38.000 -0.003 0.000 1.268 221 I HN -0.036 nan 8.210 nan 0.000 0.440 222 R N 1.578 122.071 120.500 -0.013 0.000 2.189 222 R HA 0.203 4.544 4.340 0.002 0.000 0.203 222 R C 0.122 176.413 176.300 -0.015 0.000 1.012 222 R CA 0.462 56.554 56.100 -0.012 0.000 1.015 222 R CB 0.234 30.527 30.300 -0.013 0.000 0.938 222 R HN 0.717 nan 8.270 nan 0.000 0.472 223 R N -0.522 119.964 120.500 -0.022 0.000 2.710 223 R HA 0.317 4.659 4.340 0.002 0.000 0.270 223 R C -1.251 175.017 176.300 -0.053 0.000 1.021 223 R CA -0.842 55.236 56.100 -0.036 0.000 0.889 223 R CB 0.812 31.088 30.300 -0.039 0.000 1.243 223 R HN -0.154 nan 8.270 nan 0.000 0.464 224 L N 1.268 122.437 121.223 -0.090 0.000 2.436 224 L HA 0.423 4.764 4.340 0.002 0.000 0.265 224 L C 1.067 177.852 176.870 -0.143 0.000 1.168 224 L CA -0.189 54.562 54.840 -0.148 0.000 0.815 224 L CB 0.773 42.662 42.059 -0.284 0.000 1.109 224 L HN 0.906 nan 8.230 nan 0.000 0.462 225 G N 1.144 109.864 108.800 -0.133 0.000 2.537 225 G HA2 0.247 4.208 3.960 0.002 0.000 0.273 225 G HA3 0.247 4.208 3.960 0.002 0.000 0.273 225 G C -0.509 174.305 174.900 -0.142 0.000 1.189 225 G CA -0.610 44.429 45.100 -0.102 0.000 0.881 225 G HN 0.655 nan 8.290 nan 0.000 0.535 226 N N 0.544 119.188 118.700 -0.094 0.000 2.404 226 N HA 0.291 5.032 4.740 0.002 0.000 0.297 226 N C -1.909 173.575 175.510 -0.043 0.000 1.163 226 N CA -1.486 51.511 53.050 -0.087 0.000 0.864 226 N CB 2.329 40.776 38.487 -0.068 0.000 1.247 226 N HN 0.036 nan 8.380 nan 0.000 0.510 227 P HA -0.167 nan 4.420 nan 0.000 0.216 227 P C 1.011 178.314 177.300 0.005 0.000 1.150 227 P CA 1.325 64.426 63.100 0.002 0.000 0.843 227 P CB 0.448 32.154 31.700 0.010 0.000 0.787 228 E N -0.603 119.595 120.200 -0.002 0.000 2.268 228 E HA -0.182 4.169 4.350 0.002 0.000 0.195 228 E C 1.119 177.721 176.600 0.003 0.000 0.995 228 E CA 0.654 57.055 56.400 0.002 0.000 0.836 228 E CB -0.358 29.341 29.700 -0.002 0.000 0.763 228 E HN 0.179 nan 8.360 nan 0.000 0.491 229 D N -0.391 120.007 120.400 -0.003 0.000 2.309 229 D HA -0.116 4.525 4.640 0.002 0.000 0.212 229 D C 1.255 177.563 176.300 0.013 0.000 0.968 229 D CA 0.642 54.641 54.000 -0.000 0.000 0.882 229 D CB 0.010 40.806 40.800 -0.008 0.000 0.918 229 D HN 0.312 nan 8.370 nan 0.000 0.503 230 C N 0.040 119.353 119.300 0.021 0.000 2.780 230 C HA 0.352 4.814 4.460 0.002 0.000 0.267 230 C C 2.585 177.598 174.990 0.038 0.000 1.266 230 C CA -0.065 58.974 59.018 0.035 0.000 1.709 230 C CB -0.379 27.387 27.740 0.044 0.000 1.975 230 C HN 0.305 nan 8.230 nan 0.000 0.582 231 A N 1.337 124.176 122.820 0.030 0.000 1.929 231 A HA 0.178 4.499 4.320 0.002 0.000 0.216 231 A C 2.341 179.951 177.584 0.043 0.000 1.176 231 A CA 1.836 53.892 52.037 0.032 0.000 0.628 231 A CB -1.070 17.944 19.000 0.022 0.000 0.816 231 A HN 0.489 nan 8.150 nan 0.000 0.444 232 G N 0.069 108.894 108.800 0.041 0.000 2.418 232 G HA2 -0.184 3.777 3.960 0.002 0.000 0.217 232 G HA3 -0.184 3.777 3.960 0.002 0.000 0.217 232 G C 1.472 176.430 174.900 0.097 0.000 1.158 232 G CA 1.243 46.376 45.100 0.056 0.000 0.771 232 G HN 0.454 nan 8.290 nan 0.000 0.545 233 I N 0.646 121.268 120.570 0.088 0.000 2.315 233 I HA -0.071 4.100 4.170 0.002 0.000 0.248 233 I C 2.701 178.912 176.117 0.156 0.000 1.117 233 I CA 0.800 62.182 61.300 0.137 0.000 1.404 233 I CB -0.110 37.946 38.000 0.093 0.000 1.071 233 I HN 0.042 nan 8.210 nan 0.000 0.419 234 V N -0.389 119.582 119.914 0.096 0.000 2.295 234 V HA -0.265 3.856 4.120 0.002 0.000 0.246 234 V C 2.656 178.783 176.094 0.055 0.000 1.049 234 V CA 2.034 64.374 62.300 0.067 0.000 1.024 234 V CB -1.006 30.845 31.823 0.046 0.000 0.648 234 V HN 0.558 nan 8.190 nan 0.000 0.447 235 S N -0.517 115.221 115.700 0.064 0.000 2.370 235 S HA -0.239 4.233 4.470 0.002 0.000 0.226 235 S C 1.928 176.558 174.600 0.050 0.000 1.033 235 S CA 2.067 60.295 58.200 0.046 0.000 1.011 235 S CB -0.467 62.764 63.200 0.053 0.000 0.852 235 S HN 0.577 nan 8.310 nan 0.000 0.457 236 F N 2.034 121.985 119.950 0.002 0.000 2.102 236 F HA 0.005 4.534 4.527 0.002 0.000 0.298 236 F C 1.792 177.596 175.800 0.007 0.000 1.105 236 F CA 1.542 59.545 58.000 0.004 0.000 1.239 236 F CB -0.532 38.472 39.000 0.006 0.000 0.991 236 F HN 0.192 nan 8.300 nan 0.000 0.474 237 L N -0.738 120.387 121.223 -0.164 0.000 2.201 237 L HA -0.240 4.102 4.340 0.002 0.000 0.212 237 L C 2.218 178.964 176.870 -0.206 0.000 1.105 237 L CA 0.808 55.517 54.840 -0.218 0.000 0.775 237 L CB -0.777 41.278 42.059 -0.008 0.000 0.913 237 L HN 0.272 nan 8.230 nan 0.000 0.440 238 C N -0.672 118.542 119.300 -0.143 0.000 2.626 238 C HA 0.063 4.524 4.460 0.002 0.000 0.266 238 C C 1.741 176.653 174.990 -0.131 0.000 1.317 238 C CA -0.255 58.700 59.018 -0.105 0.000 1.716 238 C CB -1.180 26.527 27.740 -0.056 0.000 1.819 238 C HN 0.529 nan 8.230 nan 0.000 0.578 239 S N 0.321 115.896 115.700 -0.207 0.000 2.646 239 S HA 0.313 4.784 4.470 0.002 0.000 0.276 239 S C 0.568 175.052 174.600 -0.192 0.000 1.222 239 S CA -0.116 57.975 58.200 -0.182 0.000 1.014 239 S CB 1.174 64.267 63.200 -0.178 0.000 0.991 239 S HN 0.281 nan 8.310 nan 0.000 0.533 240 E N 0.542 120.673 120.200 -0.114 0.000 2.338 240 E HA -0.113 4.238 4.350 0.002 0.000 0.197 240 E C 1.094 177.644 176.600 -0.085 0.000 1.007 240 E CA 1.102 57.453 56.400 -0.082 0.000 0.849 240 E CB -0.366 29.308 29.700 -0.042 0.000 0.774 240 E HN 0.790 nan 8.360 nan 0.000 0.506 241 D N -0.829 119.504 120.400 -0.111 0.000 2.310 241 D HA -0.021 4.620 4.640 0.002 0.000 0.212 241 D C 0.709 176.940 176.300 -0.114 0.000 0.965 241 D CA 1.027 54.997 54.000 -0.051 0.000 0.879 241 D CB -0.010 40.825 40.800 0.059 0.000 0.921 241 D HN 0.230 nan 8.370 nan 0.000 0.510 242 A N -0.393 122.213 122.820 -0.355 0.000 2.577 242 A HA 0.199 4.520 4.320 0.002 0.000 0.280 242 A C 1.812 179.340 177.584 -0.093 0.000 1.331 242 A CA 0.406 52.260 52.037 -0.304 0.000 0.935 242 A CB -0.468 18.142 19.000 -0.650 0.000 1.082 242 A HN 0.166 nan 8.150 nan 0.000 0.525 243 S N -1.415 114.270 115.700 -0.025 0.000 2.469 243 S HA -0.150 4.321 4.470 0.002 0.000 0.238 243 S C 1.155 175.828 174.600 0.122 0.000 0.998 243 S CA 1.130 59.347 58.200 0.028 0.000 0.957 243 S CB -0.505 62.717 63.200 0.036 0.000 0.764 243 S HN 0.571 nan 8.310 nan 0.000 0.514 244 Y N 1.462 121.756 120.300 -0.010 0.000 2.607 244 Y HA 0.540 5.091 4.550 0.002 0.000 0.266 244 Y C -0.125 175.783 175.900 0.014 0.000 1.178 244 Y CA -1.677 56.426 58.100 0.005 0.000 1.226 244 Y CB 0.139 38.608 38.460 0.016 0.000 1.144 244 Y HN 0.224 nan 8.280 nan 0.000 0.528 245 I N 0.720 121.295 120.570 0.008 0.000 2.354 245 I HA 0.322 4.493 4.170 0.002 0.000 0.286 245 I C -0.060 176.025 176.117 -0.054 0.000 1.007 245 I CA -0.322 60.966 61.300 -0.020 0.000 1.167 245 I CB 1.492 39.523 38.000 0.053 0.000 1.320 245 I HN -0.101 nan 8.210 nan 0.000 0.458 246 T N 3.251 117.755 114.554 -0.084 0.000 2.894 246 T HA 0.568 4.919 4.350 0.002 0.000 0.309 246 T C 0.455 175.121 174.700 -0.057 0.000 1.208 246 T CA 0.361 62.422 62.100 -0.066 0.000 1.016 246 T CB 1.634 70.456 68.868 -0.077 0.000 1.192 246 T HN 0.929 nan 8.240 nan 0.000 0.491 247 G N 2.124 110.903 108.800 -0.035 0.000 2.148 247 G HA2 -0.173 3.788 3.960 0.002 0.000 0.254 247 G HA3 -0.173 3.788 3.960 0.002 0.000 0.254 247 G C -0.144 174.752 174.900 -0.007 0.000 0.981 247 G CA 0.715 45.801 45.100 -0.024 0.000 0.670 247 G HN 0.833 nan 8.290 nan 0.000 0.528 248 E N 0.395 120.596 120.200 0.003 0.000 2.191 248 E HA 0.703 5.054 4.350 0.002 0.000 0.274 248 E C -0.020 176.605 176.600 0.042 0.000 0.948 248 E CA -0.258 56.156 56.400 0.023 0.000 0.802 248 E CB 1.034 30.750 29.700 0.027 0.000 1.137 248 E HN 0.062 nan 8.360 nan 0.000 0.397 249 T N 2.968 117.561 114.554 0.064 0.000 2.794 249 T HA 0.479 4.830 4.350 0.002 0.000 0.280 249 T C -0.912 173.839 174.700 0.085 0.000 0.987 249 T CA -0.603 61.553 62.100 0.093 0.000 0.993 249 T CB 0.929 69.893 68.868 0.159 0.000 0.939 249 T HN 0.240 nan 8.240 nan 0.000 0.449 250 V N 4.186 124.148 119.914 0.081 0.000 2.384 250 V HA 0.375 4.496 4.120 0.002 0.000 0.287 250 V C 0.099 176.237 176.094 0.074 0.000 1.020 250 V CA -0.854 61.484 62.300 0.065 0.000 0.850 250 V CB 1.680 33.542 31.823 0.065 0.000 0.987 250 V HN 0.677 nan 8.190 nan 0.000 0.436 251 V N 5.692 125.637 119.914 0.050 0.000 2.498 251 V HA 0.292 4.414 4.120 0.002 0.000 0.279 251 V C 0.113 176.234 176.094 0.045 0.000 1.048 251 V CA -0.260 62.075 62.300 0.058 0.000 0.967 251 V CB 1.722 33.551 31.823 0.009 0.000 0.988 251 V HN 0.634 nan 8.190 nan 0.000 0.473 252 V N 4.752 124.702 119.914 0.061 0.000 2.250 252 V HA 0.543 4.664 4.120 0.002 0.000 0.268 252 V C 0.903 177.029 176.094 0.054 0.000 1.043 252 V CA 0.291 62.620 62.300 0.047 0.000 0.814 252 V CB 0.855 32.707 31.823 0.049 0.000 1.072 252 V HN 1.013 nan 8.190 nan 0.000 0.451 253 G N 1.222 110.047 108.800 0.042 0.000 3.815 253 G HA2 0.449 4.410 3.960 0.002 0.000 0.265 253 G HA3 0.449 4.410 3.960 0.002 0.000 0.265 253 G C 1.040 175.957 174.900 0.028 0.000 1.026 253 G CA 0.407 45.537 45.100 0.051 0.000 0.868 253 G HN 1.169 nan 8.290 nan 0.000 0.476 254 G N -0.162 108.645 108.800 0.012 0.000 2.203 254 G HA2 0.193 4.154 3.960 0.002 0.000 0.263 254 G HA3 0.193 4.154 3.960 0.002 0.000 0.263 254 G C 1.313 176.212 174.900 -0.003 0.000 1.012 254 G CA 1.262 46.362 45.100 0.000 0.000 0.749 254 G HN 1.958 nan 8.290 nan 0.000 0.512 255 G N -2.460 106.339 108.800 -0.002 0.000 2.179 255 G HA2 0.023 3.984 3.960 0.002 0.000 0.220 255 G HA3 0.023 3.984 3.960 0.002 0.000 0.220 255 G C 0.644 175.539 174.900 -0.009 0.000 0.990 255 G CA 1.123 46.217 45.100 -0.009 0.000 0.646 255 G HN 1.850 nan 8.290 nan 0.000 0.517 256 T N 1.122 115.678 114.554 0.004 0.000 2.903 256 T HA 0.537 4.888 4.350 0.002 0.000 0.314 256 T C 1.187 175.889 174.700 0.004 0.000 1.078 256 T CA 0.993 63.096 62.100 0.005 0.000 1.114 256 T CB 0.398 69.287 68.868 0.034 0.000 0.987 256 T HN 1.603 nan 8.240 nan 0.000 0.548 257 A N 3.165 125.976 122.820 -0.015 0.000 2.483 257 A HA 0.517 4.838 4.320 0.002 0.000 0.238 257 A C 1.136 178.822 177.584 0.170 0.000 1.070 257 A CA 0.277 52.316 52.037 0.003 0.000 0.770 257 A CB 0.074 18.976 19.000 -0.163 0.000 1.008 257 A HN 1.112 nan 8.150 nan 0.000 0.497 258 S N 1.007 116.783 115.700 0.127 0.000 4.585 258 S HA 0.560 5.031 4.470 0.002 0.000 0.155 258 S C 0.139 174.596 174.600 -0.239 0.000 0.954 258 S CA 0.195 58.348 58.200 -0.078 0.000 1.213 258 S CB 0.234 63.247 63.200 -0.311 0.000 1.901 258 S HN 1.481 nan 8.310 nan 0.000 0.805 259 R N 0.868 121.183 120.500 -0.309 0.000 2.712 259 R HA 0.543 4.884 4.340 0.002 0.000 0.272 259 R C -1.408 174.801 176.300 -0.151 0.000 1.032 259 R CA -0.728 55.232 56.100 -0.233 0.000 0.874 259 R CB 0.038 30.120 30.300 -0.362 0.000 1.256 259 R HN 0.503 nan 8.270 nan 0.000 0.468 260 L N 0.000 121.174 121.223 -0.082 0.000 2.949 260 L HA 0.000 4.341 4.340 0.002 0.000 0.249 260 L CA 0.000 54.806 54.840 -0.056 0.000 0.813 260 L CB 0.000 42.042 42.059 -0.029 0.000 0.961 260 L HN 0.000 nan 8.230 nan 0.000 0.502