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_C 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 0.000 176.590 176.600 -0.017 0.000 0.988 10 K CA 0.000 56.277 56.287 -0.016 0.000 0.838 10 K CB 0.000 32.482 32.500 -0.031 0.000 1.064 11 P HA -0.051 nan 4.420 nan 0.000 0.225 11 P C 0.616 177.900 177.300 -0.027 0.000 1.148 11 P CA 0.775 63.870 63.100 -0.007 0.000 0.779 11 P CB 0.417 32.125 31.700 0.013 0.000 0.780 12 L N -0.735 120.464 121.223 -0.040 0.000 3.110 12 L HA 0.294 4.634 4.340 -0.001 0.000 0.266 12 L C 0.730 177.554 176.870 -0.076 0.000 1.257 12 L CA -0.534 54.273 54.840 -0.056 0.000 1.038 12 L CB -0.134 41.888 42.059 -0.061 0.000 1.395 12 L HN -0.074 nan 8.230 nan 0.000 0.566 13 E N 1.538 121.699 120.200 -0.064 0.000 2.529 13 E HA -0.101 4.249 4.350 -0.001 0.000 0.259 13 E C 0.361 176.924 176.600 -0.062 0.000 0.966 13 E CA 0.378 56.733 56.400 -0.075 0.000 0.937 13 E CB 0.269 29.944 29.700 -0.043 0.000 0.923 13 E HN 0.269 nan 8.360 nan 0.000 0.468 14 N N 1.762 120.409 118.700 -0.088 0.000 2.936 14 N HA -0.160 4.580 4.740 -0.001 0.000 0.236 14 N C -1.077 174.454 175.510 0.036 0.000 0.930 14 N CA 0.954 54.014 53.050 0.017 0.000 0.966 14 N CB -0.632 37.881 38.487 0.044 0.000 1.090 14 N HN 0.436 nan 8.380 nan 0.000 0.592 15 K N 0.931 121.310 120.400 -0.035 0.000 2.098 15 K HA 0.562 4.881 4.320 -0.001 0.000 0.261 15 K C 0.307 176.896 176.600 -0.018 0.000 0.987 15 K CA -0.483 55.793 56.287 -0.018 0.000 0.916 15 K CB 1.680 34.155 32.500 -0.041 0.000 1.039 15 K HN -0.113 nan 8.250 nan 0.000 0.455 16 V N 1.386 121.295 119.914 -0.009 0.000 2.409 16 V HA 0.531 4.651 4.120 -0.001 0.000 0.291 16 V C -0.308 175.773 176.094 -0.022 0.000 1.020 16 V CA -0.953 61.325 62.300 -0.036 0.000 0.848 16 V CB 1.383 33.192 31.823 -0.023 0.000 0.990 16 V HN 0.847 nan 8.190 nan 0.000 0.430 17 A N 5.870 128.674 122.820 -0.027 0.000 2.365 17 A HA 0.919 5.238 4.320 -0.001 0.000 0.318 17 A C -0.982 176.606 177.584 0.007 0.000 1.091 17 A CA -0.617 51.414 52.037 -0.010 0.000 0.763 17 A CB 1.192 20.181 19.000 -0.019 0.000 1.248 17 A HN 0.786 nan 8.150 nan 0.000 0.442 18 L N 2.135 123.365 121.223 0.012 0.000 2.307 18 L HA 0.622 4.962 4.340 -0.001 0.000 0.284 18 L C -0.942 175.934 176.870 0.009 0.000 1.023 18 L CA -0.908 53.943 54.840 0.017 0.000 0.810 18 L CB 1.732 43.802 42.059 0.019 0.000 1.231 18 L HN 0.406 nan 8.230 nan 0.000 0.423 19 V N 1.138 121.057 119.914 0.008 0.000 2.409 19 V HA 0.289 4.408 4.120 -0.001 0.000 0.290 19 V C 0.372 176.464 176.094 -0.002 0.000 1.017 19 V CA -0.701 61.601 62.300 0.003 0.000 0.841 19 V CB 1.726 33.551 31.823 0.003 0.000 1.003 19 V HN 0.888 nan 8.190 nan 0.000 0.426 20 T N 1.626 116.175 114.554 -0.009 0.000 2.868 20 T HA 0.553 4.902 4.350 -0.001 0.000 0.292 20 T C 0.806 175.486 174.700 -0.033 0.000 1.028 20 T CA 0.254 62.341 62.100 -0.021 0.000 1.059 20 T CB 1.330 70.181 68.868 -0.027 0.000 0.991 20 T HN 2.253 nan 8.240 nan 0.000 0.531 21 A N 1.406 124.195 122.820 -0.051 0.000 2.560 21 A HA -0.076 4.244 4.320 -0.001 0.000 0.299 21 A C 0.994 178.550 177.584 -0.046 0.000 1.484 21 A CA 0.632 52.627 52.037 -0.069 0.000 0.749 21 A CB -2.388 16.550 19.000 -0.102 0.000 1.072 21 A HN 1.949 nan 8.150 nan 0.000 0.426 22 S N -1.453 114.230 115.700 -0.029 0.000 2.624 22 S HA 0.376 4.845 4.470 -0.001 0.000 0.246 22 S C 0.793 175.388 174.600 -0.008 0.000 1.072 22 S CA 0.583 58.775 58.200 -0.013 0.000 1.045 22 S CB -0.161 63.037 63.200 -0.004 0.000 0.851 22 S HN 1.550 nan 8.310 nan 0.000 0.480 23 T N -2.636 111.909 114.554 -0.015 0.000 3.092 23 T HA 0.370 4.719 4.350 -0.001 0.000 0.258 23 T C -0.286 174.412 174.700 -0.003 0.000 1.031 23 T CA -0.114 61.982 62.100 -0.007 0.000 0.925 23 T CB 0.070 68.932 68.868 -0.009 0.000 1.036 23 T HN 0.318 nan 8.240 nan 0.000 0.544 24 D N -1.208 119.190 120.400 -0.004 0.000 2.653 24 D HA 0.533 5.172 4.640 -0.001 0.000 0.258 24 D C 0.632 176.942 176.300 0.016 0.000 1.252 24 D CA 0.879 54.884 54.000 0.009 0.000 0.777 24 D CB 1.336 42.142 40.800 0.010 0.000 1.339 24 D HN 0.335 nan 8.370 nan 0.000 0.422 25 G N 0.666 109.487 108.800 0.034 0.000 2.566 25 G HA2 -0.319 3.641 3.960 -0.001 0.000 0.280 25 G HA3 -0.319 3.641 3.960 -0.001 0.000 0.280 25 G C 1.383 176.305 174.900 0.038 0.000 1.225 25 G CA 0.312 45.441 45.100 0.048 0.000 0.966 25 G HN 0.611 nan 8.290 nan 0.000 0.560 26 I N 1.724 122.323 120.570 0.048 0.000 2.226 26 I HA -0.083 4.087 4.170 -0.001 0.000 0.245 26 I C 3.091 179.225 176.117 0.030 0.000 1.100 26 I CA 1.944 63.270 61.300 0.044 0.000 1.374 26 I CB -0.742 37.296 38.000 0.065 0.000 1.057 26 I HN 0.666 nan 8.210 nan 0.000 0.413 27 G N 1.036 109.848 108.800 0.019 0.000 2.440 27 G HA2 -0.270 3.690 3.960 -0.001 0.000 0.218 27 G HA3 -0.270 3.690 3.960 -0.001 0.000 0.218 27 G C 1.637 176.542 174.900 0.008 0.000 1.154 27 G CA 0.693 45.798 45.100 0.008 0.000 0.767 27 G HN 0.270 nan 8.290 nan 0.000 0.552 28 L N 1.365 122.593 121.223 0.009 0.000 2.056 28 L HA 0.218 4.557 4.340 -0.001 0.000 0.207 28 L C 3.020 179.898 176.870 0.012 0.000 1.078 28 L CA 2.148 56.995 54.840 0.010 0.000 0.749 28 L CB -0.842 41.224 42.059 0.012 0.000 0.901 28 L HN 0.221 nan 8.230 nan 0.000 0.433 29 A N -0.236 122.593 122.820 0.016 0.000 1.902 29 A HA -0.186 4.134 4.320 -0.001 0.000 0.217 29 A C 2.288 179.881 177.584 0.015 0.000 1.181 29 A CA 2.125 54.171 52.037 0.015 0.000 0.623 29 A CB -0.882 18.128 19.000 0.017 0.000 0.818 29 A HN 0.528 nan 8.150 nan 0.000 0.443 30 I N -0.353 120.228 120.570 0.017 0.000 2.179 30 I HA -0.284 3.885 4.170 -0.001 0.000 0.242 30 I C 3.013 179.136 176.117 0.010 0.000 1.088 30 I CA 1.077 62.387 61.300 0.016 0.000 1.357 30 I CB -0.376 37.636 38.000 0.019 0.000 1.051 30 I HN 0.361 nan 8.210 nan 0.000 0.409 31 A N 0.803 123.628 122.820 0.008 0.000 1.883 31 A HA -0.282 4.037 4.320 -0.001 0.000 0.217 31 A C 2.430 180.016 177.584 0.003 0.000 1.186 31 A CA 2.070 54.110 52.037 0.005 0.000 0.624 31 A CB -0.751 18.254 19.000 0.008 0.000 0.822 31 A HN 0.390 nan 8.150 nan 0.000 0.444 32 R N -0.842 119.661 120.500 0.006 0.000 2.083 32 R HA -0.222 4.118 4.340 -0.001 0.000 0.237 32 R C 2.369 178.669 176.300 0.000 0.000 1.137 32 R CA 2.058 58.161 56.100 0.004 0.000 0.951 32 R CB -0.246 30.058 30.300 0.006 0.000 0.851 32 R HN 0.386 nan 8.270 nan 0.000 0.434 33 R N 0.729 121.231 120.500 0.004 0.000 2.075 33 R HA -0.005 4.335 4.340 -0.001 0.000 0.232 33 R C 2.250 178.548 176.300 -0.003 0.000 1.126 33 R CA 1.448 57.550 56.100 0.004 0.000 0.963 33 R CB -0.622 29.685 30.300 0.013 0.000 0.858 33 R HN 0.331 nan 8.270 nan 0.000 0.435 34 L N -0.203 121.016 121.223 -0.006 0.000 2.042 34 L HA -0.145 4.194 4.340 -0.001 0.000 0.210 34 L C 2.485 179.331 176.870 -0.039 0.000 1.076 34 L CA 1.553 56.381 54.840 -0.020 0.000 0.749 34 L CB -0.731 41.316 42.059 -0.020 0.000 0.893 34 L HN 0.319 nan 8.230 nan 0.000 0.432 35 A N -0.491 122.309 122.820 -0.034 0.000 1.898 35 A HA -0.232 4.088 4.320 -0.001 0.000 0.216 35 A C 2.215 179.771 177.584 -0.046 0.000 1.181 35 A CA 1.423 53.431 52.037 -0.048 0.000 0.620 35 A CB -0.462 18.523 19.000 -0.025 0.000 0.819 35 A HN 0.475 nan 8.150 nan 0.000 0.442 36 Q N -0.451 119.333 119.800 -0.027 0.000 2.170 36 Q HA -0.163 4.176 4.340 -0.001 0.000 0.203 36 Q C 0.535 176.519 176.000 -0.027 0.000 0.976 36 Q CA 1.332 57.122 55.803 -0.021 0.000 0.858 36 Q CB -0.133 28.599 28.738 -0.009 0.000 0.907 36 Q HN 0.538 nan 8.270 nan 0.000 0.433 37 D N -1.526 118.857 120.400 -0.029 0.000 2.319 37 D HA 0.099 4.739 4.640 -0.001 0.000 0.230 37 D C 0.870 177.137 176.300 -0.055 0.000 1.094 37 D CA 0.785 54.768 54.000 -0.029 0.000 0.856 37 D CB 0.736 41.528 40.800 -0.014 0.000 0.915 37 D HN 0.413 nan 8.370 nan 0.000 0.517 38 G N -0.086 108.663 108.800 -0.084 0.000 2.211 38 G HA2 -0.145 3.815 3.960 -0.001 0.000 0.201 38 G HA3 -0.145 3.815 3.960 -0.001 0.000 0.201 38 G C 0.561 175.322 174.900 -0.231 0.000 0.997 38 G CA -0.047 44.973 45.100 -0.133 0.000 0.652 38 G HN 0.555 nan 8.290 nan 0.000 0.500 39 A N 1.173 123.877 122.820 -0.194 0.000 2.371 39 A HA 0.620 4.939 4.320 -0.001 0.000 0.257 39 A C 0.293 177.683 177.584 -0.322 0.000 1.089 39 A CA -0.297 51.600 52.037 -0.233 0.000 0.794 39 A CB 0.105 19.035 19.000 -0.117 0.000 1.029 39 A HN 0.442 nan 8.150 nan 0.000 0.488 40 H N 1.031 120.000 119.070 -0.168 0.000 2.742 40 H HA 0.366 4.921 4.556 -0.001 0.000 0.302 40 H C -0.605 174.600 175.328 -0.205 0.000 1.069 40 H CA -0.005 55.888 56.048 -0.258 0.000 1.446 40 H CB 0.669 30.035 29.762 -0.659 0.000 1.462 40 H HN 0.296 nan 8.280 nan 0.000 0.499 41 V N 4.423 124.340 119.914 0.004 0.000 2.555 41 V HA 0.176 4.295 4.120 -0.001 0.000 0.302 41 V C 0.131 176.263 176.094 0.063 0.000 1.038 41 V CA -0.881 61.428 62.300 0.016 0.000 0.887 41 V CB 2.247 34.074 31.823 0.006 0.000 0.991 41 V HN 0.454 nan 8.190 nan 0.000 0.434 42 V N 5.442 125.395 119.914 0.065 0.000 2.328 42 V HA 0.415 4.535 4.120 -0.001 0.000 0.278 42 V C 0.130 176.249 176.094 0.042 0.000 1.021 42 V CA -0.550 61.794 62.300 0.074 0.000 0.838 42 V CB 1.504 33.381 31.823 0.089 0.000 0.999 42 V HN 0.749 nan 8.190 nan 0.000 0.447 43 V N 3.013 122.948 119.914 0.036 0.000 2.863 43 V HA 1.014 5.133 4.120 -0.001 0.000 0.307 43 V C 0.114 176.218 176.094 0.017 0.000 1.061 43 V CA -0.163 62.149 62.300 0.021 0.000 1.024 43 V CB 1.602 33.436 31.823 0.017 0.000 1.049 43 V HN 1.048 nan 8.190 nan 0.000 0.471 44 S N 1.268 116.971 115.700 0.006 0.000 2.567 44 S HA 0.884 5.353 4.470 -0.001 0.000 0.270 44 S C -0.600 173.992 174.600 -0.014 0.000 1.152 44 S CA -0.030 58.171 58.200 0.002 0.000 0.835 44 S CB 1.361 64.565 63.200 0.007 0.000 1.115 44 S HN 2.501 nan 8.310 nan 0.000 0.459 45 S N 0.808 116.498 115.700 -0.016 0.000 2.694 45 S HA 0.533 5.003 4.470 -0.001 0.000 0.273 45 S C 0.224 174.809 174.600 -0.025 0.000 1.180 45 S CA -1.051 57.125 58.200 -0.039 0.000 0.864 45 S CB 0.696 63.869 63.200 -0.046 0.000 1.198 45 S HN 0.772 nan 8.310 nan 0.000 0.499 46 R N 0.477 120.952 120.500 -0.042 0.000 2.090 46 R HA 0.206 4.546 4.340 -0.001 0.000 0.228 46 R C -0.134 176.181 176.300 0.026 0.000 1.110 46 R CA 0.728 56.831 56.100 0.004 0.000 0.973 46 R CB -0.129 30.169 30.300 -0.003 0.000 0.869 46 R HN 0.331 nan 8.270 nan 0.000 0.440 47 K N 1.147 121.553 120.400 0.009 0.000 2.213 47 K HA 0.067 4.387 4.320 -0.001 0.000 0.270 47 K C 0.338 176.945 176.600 0.011 0.000 1.002 47 K CA -0.263 56.032 56.287 0.013 0.000 0.868 47 K CB 1.879 34.384 32.500 0.008 0.000 1.093 47 K HN -0.137 nan 8.250 nan 0.000 0.454 48 Q N 2.286 122.094 119.800 0.014 0.000 2.112 48 Q HA -0.230 4.110 4.340 -0.001 0.000 0.206 48 Q C 1.584 177.590 176.000 0.009 0.000 0.987 48 Q CA 2.022 57.832 55.803 0.012 0.000 0.858 48 Q CB 0.075 28.821 28.738 0.013 0.000 0.905 48 Q HN 0.704 nan 8.270 nan 0.000 0.420 49 E N -0.870 119.335 120.200 0.008 0.000 2.118 49 E HA -0.227 4.123 4.350 -0.001 0.000 0.195 49 E C 1.407 178.011 176.600 0.006 0.000 0.992 49 E CA 1.325 57.729 56.400 0.007 0.000 0.804 49 E CB -0.037 29.667 29.700 0.006 0.000 0.741 49 E HN 0.427 nan 8.360 nan 0.000 0.458 50 N N 0.011 118.713 118.700 0.004 0.000 2.142 50 N HA -0.120 4.620 4.740 -0.001 0.000 0.186 50 N C 1.886 177.398 175.510 0.003 0.000 1.023 50 N CA 1.034 54.085 53.050 0.002 0.000 0.852 50 N CB -0.290 38.195 38.487 -0.003 0.000 0.998 50 N HN 0.057 nan 8.380 nan 0.000 0.424 51 V N 2.012 121.929 119.914 0.005 0.000 2.261 51 V HA -0.218 3.902 4.120 -0.001 0.000 0.246 51 V C 1.686 177.786 176.094 0.010 0.000 1.047 51 V CA 1.754 64.058 62.300 0.007 0.000 1.015 51 V CB -0.505 31.323 31.823 0.009 0.000 0.642 51 V HN 0.185 nan 8.190 nan 0.000 0.446 52 D N -0.388 120.018 120.400 0.010 0.000 2.123 52 D HA -0.184 4.456 4.640 -0.001 0.000 0.196 52 D C 2.272 178.578 176.300 0.010 0.000 0.992 52 D CA 1.438 55.444 54.000 0.010 0.000 0.833 52 D CB -0.352 40.453 40.800 0.009 0.000 0.954 52 D HN 0.348 nan 8.370 nan 0.000 0.455 53 R N 0.313 120.818 120.500 0.009 0.000 2.081 53 R HA -0.117 4.223 4.340 -0.001 0.000 0.235 53 R C 1.931 178.237 176.300 0.011 0.000 1.131 53 R CA 1.695 57.801 56.100 0.009 0.000 0.960 53 R CB -0.268 30.037 30.300 0.008 0.000 0.856 53 R HN 0.085 nan 8.270 nan 0.000 0.436 54 T N 0.503 115.063 114.554 0.010 0.000 2.737 54 T HA -0.076 4.274 4.350 -0.001 0.000 0.265 54 T C 1.867 176.576 174.700 0.015 0.000 1.038 54 T CA 1.404 63.511 62.100 0.011 0.000 1.144 54 T CB -0.150 68.724 68.868 0.010 0.000 0.866 54 T HN 0.044 nan 8.240 nan 0.000 0.434 55 V N 1.845 121.768 119.914 0.016 0.000 2.332 55 V HA -0.200 3.920 4.120 -0.001 0.000 0.248 55 V C 2.893 178.998 176.094 0.019 0.000 1.055 55 V CA 1.766 64.078 62.300 0.021 0.000 1.038 55 V CB -1.235 30.602 31.823 0.022 0.000 0.651 55 V HN 0.534 nan 8.190 nan 0.000 0.450 56 A N -0.449 122.380 122.820 0.016 0.000 1.902 56 A HA -0.239 4.080 4.320 -0.001 0.000 0.217 56 A C 2.407 180.000 177.584 0.014 0.000 1.181 56 A CA 2.586 54.632 52.037 0.014 0.000 0.623 56 A CB -1.000 18.007 19.000 0.012 0.000 0.818 56 A HN 0.501 nan 8.150 nan 0.000 0.443 57 T N 0.443 115.005 114.554 0.013 0.000 2.708 57 T HA -0.082 4.267 4.350 -0.001 0.000 0.266 57 T C 1.815 176.523 174.700 0.013 0.000 1.037 57 T CA 1.574 63.682 62.100 0.013 0.000 1.146 57 T CB -0.374 68.501 68.868 0.012 0.000 0.865 57 T HN 0.372 nan 8.240 nan 0.000 0.435 58 L N 0.575 121.807 121.223 0.015 0.000 2.109 58 L HA -0.063 4.276 4.340 -0.001 0.000 0.207 58 L C 2.868 179.749 176.870 0.019 0.000 1.086 58 L CA 1.165 56.014 54.840 0.016 0.000 0.760 58 L CB -0.573 41.496 42.059 0.017 0.000 0.910 58 L HN 0.295 nan 8.230 nan 0.000 0.437 59 Q N -0.012 119.801 119.800 0.022 0.000 2.124 59 Q HA -0.147 4.192 4.340 -0.001 0.000 0.202 59 Q C 2.303 178.315 176.000 0.020 0.000 0.977 59 Q CA 1.428 57.245 55.803 0.025 0.000 0.850 59 Q CB -0.370 28.384 28.738 0.026 0.000 0.901 59 Q HN 0.605 nan 8.270 nan 0.000 0.429 60 G N 0.877 109.686 108.800 0.016 0.000 2.470 60 G HA2 -0.242 3.718 3.960 -0.001 0.000 0.220 60 G HA3 -0.242 3.718 3.960 -0.001 0.000 0.220 60 G C 0.847 175.754 174.900 0.012 0.000 1.121 60 G CA 0.488 45.596 45.100 0.013 0.000 0.766 60 G HN 0.353 nan 8.290 nan 0.000 0.553 61 E N -0.242 119.965 120.200 0.012 0.000 2.489 61 E HA 0.283 4.633 4.350 -0.001 0.000 0.193 61 E C 1.578 178.184 176.600 0.009 0.000 1.057 61 E CA 0.115 56.521 56.400 0.009 0.000 0.866 61 E CB 0.059 29.764 29.700 0.008 0.000 0.916 61 E HN 0.358 nan 8.360 nan 0.000 0.500 62 G N 1.510 110.318 108.800 0.013 0.000 2.160 62 G HA2 -0.280 3.679 3.960 -0.001 0.000 0.244 62 G HA3 -0.280 3.679 3.960 -0.001 0.000 0.244 62 G C 0.028 174.937 174.900 0.015 0.000 1.022 62 G CA -0.050 45.059 45.100 0.014 0.000 0.741 62 G HN 0.160 nan 8.290 nan 0.000 0.508 63 L N 0.187 121.420 121.223 0.017 0.000 2.360 63 L HA 0.637 4.977 4.340 -0.001 0.000 0.271 63 L C 1.068 177.959 176.870 0.035 0.000 1.057 63 L CA -0.625 54.223 54.840 0.014 0.000 0.803 63 L CB 1.902 43.966 42.059 0.008 0.000 1.207 63 L HN 0.148 nan 8.230 nan 0.000 0.445 64 S N 1.980 117.704 115.700 0.039 0.000 3.483 64 S HA 0.404 4.873 4.470 -0.001 0.000 0.274 64 S C -0.524 174.142 174.600 0.111 0.000 1.289 64 S CA -0.484 57.782 58.200 0.110 0.000 0.938 64 S CB -0.534 62.773 63.200 0.179 0.000 1.453 64 S HN 0.328 nan 8.310 nan 0.000 0.494 65 V N 4.263 124.234 119.914 0.096 0.000 2.656 65 V HA 0.680 4.800 4.120 -0.001 0.000 0.307 65 V C 0.279 176.427 176.094 0.091 0.000 1.051 65 V CA -0.706 61.644 62.300 0.083 0.000 0.893 65 V CB 2.275 34.128 31.823 0.049 0.000 0.999 65 V HN 0.823 nan 8.190 nan 0.000 0.426 66 T N 0.673 115.287 114.554 0.101 0.000 2.864 66 T HA 0.959 5.309 4.350 -0.001 0.000 0.289 66 T C -0.207 174.528 174.700 0.058 0.000 1.082 66 T CA -0.441 61.704 62.100 0.075 0.000 1.009 66 T CB 2.253 71.168 68.868 0.079 0.000 1.234 66 T HN 1.209 nan 8.240 nan 0.000 0.526 67 G N -0.954 107.870 108.800 0.040 0.000 2.704 67 G HA2 0.629 4.588 3.960 -0.001 0.000 0.293 67 G HA3 0.629 4.588 3.960 -0.001 0.000 0.293 67 G C -1.341 173.572 174.900 0.023 0.000 1.421 67 G CA -0.534 44.584 45.100 0.031 0.000 0.870 67 G HN 0.903 nan 8.290 nan 0.000 0.492 68 T N -0.949 113.617 114.554 0.021 0.000 2.821 68 T HA 0.504 4.854 4.350 -0.001 0.000 0.306 68 T C -0.765 173.946 174.700 0.018 0.000 1.313 68 T CA -0.296 61.815 62.100 0.018 0.000 1.012 68 T CB 1.750 70.629 68.868 0.018 0.000 1.298 68 T HN 0.618 nan 8.240 nan 0.000 0.502 69 V N 2.120 122.046 119.914 0.020 0.000 2.572 69 V HA 0.419 4.539 4.120 -0.001 0.000 0.291 69 V C 0.383 176.497 176.094 0.033 0.000 1.039 69 V CA -0.117 62.198 62.300 0.025 0.000 1.055 69 V CB 0.721 32.562 31.823 0.030 0.000 0.969 69 V HN 0.947 nan 8.190 nan 0.000 0.482 70 C N 6.409 125.730 119.300 0.035 0.000 2.789 70 C HA 0.306 4.766 4.460 -0.001 0.000 0.367 70 C C -0.508 174.518 174.990 0.060 0.000 1.062 70 C CA -0.873 58.174 59.018 0.049 0.000 1.297 70 C CB 0.183 27.940 27.740 0.029 0.000 1.794 70 C HN 0.982 nan 8.230 nan 0.000 0.474 71 H N 4.706 123.779 119.070 0.005 0.000 2.864 71 H HA 0.224 4.780 4.556 -0.001 0.000 0.281 71 H C 1.283 176.612 175.328 0.002 0.000 1.093 71 H CA 1.294 57.345 56.048 0.005 0.000 1.453 71 H CB 1.644 31.416 29.762 0.017 0.000 1.462 71 H HN 0.800 nan 8.280 nan 0.000 0.480 72 V N 3.056 123.014 119.914 0.074 0.000 2.867 72 V HA -0.058 4.061 4.120 -0.001 0.000 0.260 72 V C 1.995 178.160 176.094 0.118 0.000 1.099 72 V CA 1.768 64.106 62.300 0.064 0.000 1.122 72 V CB -0.804 31.000 31.823 -0.032 0.000 0.708 72 V HN 0.696 nan 8.190 nan 0.000 0.490 73 G N 0.091 109.095 108.800 0.340 0.000 2.598 73 G HA2 0.001 3.960 3.960 -0.001 0.000 0.215 73 G HA3 0.001 3.960 3.960 -0.001 0.000 0.215 73 G C 0.741 175.776 174.900 0.226 0.000 1.131 73 G CA -0.082 45.145 45.100 0.211 0.000 0.785 73 G HN 0.603 nan 8.290 nan 0.000 0.539 74 K N 0.481 120.971 120.400 0.149 0.000 2.213 74 K HA 0.546 4.865 4.320 -0.001 0.000 0.270 74 K C 1.028 177.671 176.600 0.072 0.000 1.002 74 K CA -0.197 56.134 56.287 0.073 0.000 0.868 74 K CB 1.988 34.495 32.500 0.011 0.000 1.093 74 K HN -0.026 nan 8.250 nan 0.000 0.454 75 A N 3.422 126.280 122.820 0.064 0.000 1.908 75 A HA -0.243 4.077 4.320 -0.001 0.000 0.218 75 A C 2.068 179.674 177.584 0.036 0.000 1.181 75 A CA 1.938 54.005 52.037 0.050 0.000 0.627 75 A CB -0.452 18.575 19.000 0.044 0.000 0.818 75 A HN 0.958 nan 8.150 nan 0.000 0.445 76 E N -0.327 119.890 120.200 0.029 0.000 2.150 76 E HA -0.224 4.125 4.350 -0.001 0.000 0.193 76 E C 1.099 177.715 176.600 0.027 0.000 0.985 76 E CA 1.413 57.827 56.400 0.023 0.000 0.814 76 E CB -0.359 29.351 29.700 0.016 0.000 0.752 76 E HN 0.465 nan 8.360 nan 0.000 0.466 77 D N 0.817 121.239 120.400 0.037 0.000 2.117 77 D HA -0.077 4.562 4.640 -0.001 0.000 0.198 77 D C 2.040 178.363 176.300 0.040 0.000 0.982 77 D CA 1.025 55.052 54.000 0.045 0.000 0.828 77 D CB -0.109 40.733 40.800 0.071 0.000 0.967 77 D HN 0.188 nan 8.370 nan 0.000 0.464 78 R N 0.402 120.926 120.500 0.040 0.000 2.091 78 R HA -0.121 4.218 4.340 -0.001 0.000 0.238 78 R C 2.195 178.510 176.300 0.024 0.000 1.136 78 R CA 1.136 57.254 56.100 0.031 0.000 0.959 78 R CB -0.196 30.122 30.300 0.029 0.000 0.856 78 R HN 0.257 nan 8.270 nan 0.000 0.437 79 E N 0.482 120.696 120.200 0.024 0.000 2.072 79 E HA -0.150 4.200 4.350 -0.001 0.000 0.191 79 E C 2.061 178.672 176.600 0.017 0.000 0.985 79 E CA 1.091 57.502 56.400 0.019 0.000 0.801 79 E CB 0.174 29.885 29.700 0.017 0.000 0.750 79 E HN 0.193 nan 8.360 nan 0.000 0.452 80 R N -0.180 120.331 120.500 0.018 0.000 2.115 80 R HA -0.093 4.246 4.340 -0.001 0.000 0.226 80 R C 2.373 178.683 176.300 0.017 0.000 1.100 80 R CA 0.666 56.776 56.100 0.016 0.000 0.980 80 R CB -0.197 30.113 30.300 0.016 0.000 0.875 80 R HN 0.184 nan 8.270 nan 0.000 0.445 81 L N 0.628 121.864 121.223 0.022 0.000 2.017 81 L HA -0.139 4.201 4.340 -0.001 0.000 0.208 81 L C 1.995 178.881 176.870 0.026 0.000 1.073 81 L CA 1.637 56.491 54.840 0.024 0.000 0.745 81 L CB -0.383 41.691 42.059 0.024 0.000 0.894 81 L HN -0.121 nan 8.230 nan 0.000 0.432 82 V N 0.266 120.194 119.914 0.023 0.000 2.295 82 V HA -0.296 3.823 4.120 -0.001 0.000 0.246 82 V C 2.831 178.939 176.094 0.023 0.000 1.049 82 V CA 1.680 63.995 62.300 0.025 0.000 1.024 82 V CB -1.532 30.303 31.823 0.020 0.000 0.648 82 V HN 0.614 nan 8.190 nan 0.000 0.447 83 A N -0.332 122.498 122.820 0.016 0.000 1.940 83 A HA -0.294 4.026 4.320 -0.001 0.000 0.219 83 A C 2.287 179.873 177.584 0.004 0.000 1.176 83 A CA 2.428 54.470 52.037 0.009 0.000 0.631 83 A CB -0.552 18.451 19.000 0.005 0.000 0.814 83 A HN 0.565 nan 8.150 nan 0.000 0.446 84 M N -0.194 119.410 119.600 0.006 0.000 2.080 84 M HA -0.156 4.323 4.480 -0.001 0.000 0.260 84 M C 2.221 178.520 176.300 -0.001 0.000 1.068 84 M CA 2.002 57.300 55.300 -0.004 0.000 1.109 84 M CB -0.254 32.350 32.600 0.006 0.000 1.342 84 M HN 0.384 nan 8.290 nan 0.000 0.405 85 A N -0.437 122.411 122.820 0.046 0.000 1.933 85 A HA -0.092 4.228 4.320 -0.001 0.000 0.218 85 A C 2.038 179.670 177.584 0.080 0.000 1.175 85 A CA 1.831 53.938 52.037 0.116 0.000 0.628 85 A CB -1.077 17.999 19.000 0.127 0.000 0.814 85 A HN 0.451 nan 8.150 nan 0.000 0.444 86 V N 0.960 120.897 119.914 0.038 0.000 2.358 86 V HA -0.222 3.898 4.120 -0.001 0.000 0.246 86 V C 2.199 178.286 176.094 -0.011 0.000 1.047 86 V CA 2.018 64.332 62.300 0.023 0.000 1.035 86 V CB -0.900 30.933 31.823 0.016 0.000 0.658 86 V HN 0.551 nan 8.190 nan 0.000 0.452 87 N N 0.143 118.823 118.700 -0.033 0.000 2.188 87 N HA -0.036 4.704 4.740 -0.001 0.000 0.184 87 N C 1.782 177.223 175.510 -0.115 0.000 1.018 87 N CA 1.201 54.216 53.050 -0.058 0.000 0.858 87 N CB -0.250 38.207 38.487 -0.050 0.000 0.989 87 N HN 0.382 nan 8.380 nan 0.000 0.426 88 L N -0.249 120.853 121.223 -0.201 0.000 2.095 88 L HA -0.057 4.283 4.340 -0.001 0.000 0.204 88 L C 1.650 178.219 176.870 -0.501 0.000 1.080 88 L CA 1.001 55.587 54.840 -0.422 0.000 0.759 88 L CB -0.116 41.524 42.059 -0.697 0.000 0.914 88 L HN 0.285 nan 8.230 nan 0.000 0.439 89 H N -1.942 117.085 119.070 -0.072 0.000 3.058 89 H HA 0.271 4.827 4.556 -0.001 0.000 0.258 89 H C 1.535 176.826 175.328 -0.061 0.000 1.015 89 H CA 0.899 56.885 56.048 -0.104 0.000 1.210 89 H CB 1.344 31.042 29.762 -0.106 0.000 1.481 89 H HN 0.333 nan 8.280 nan 0.000 0.492 90 G N 0.212 109.048 108.800 0.060 0.000 2.195 90 G HA2 -0.100 3.860 3.960 -0.001 0.000 0.224 90 G HA3 -0.100 3.860 3.960 -0.001 0.000 0.224 90 G C 0.598 175.523 174.900 0.042 0.000 0.990 90 G CA 0.155 45.276 45.100 0.035 0.000 0.639 90 G HN 0.873 nan 8.290 nan 0.000 0.514 91 G N -2.166 106.673 108.800 0.064 0.000 2.320 91 G HA2 0.608 4.567 3.960 -0.001 0.000 0.296 91 G HA3 0.608 4.567 3.960 -0.001 0.000 0.296 91 G C -1.752 173.182 174.900 0.057 0.000 1.306 91 G CA 0.347 45.476 45.100 0.049 0.000 0.836 91 G HN 1.271 nan 8.290 nan 0.000 0.517 92 V N 0.639 120.575 119.914 0.037 0.000 2.686 92 V HA 0.486 4.605 4.120 -0.001 0.000 0.306 92 V C -0.490 175.614 176.094 0.017 0.000 1.065 92 V CA -0.571 61.747 62.300 0.030 0.000 0.894 92 V CB 1.947 33.787 31.823 0.028 0.000 1.004 92 V HN 0.823 nan 8.190 nan 0.000 0.424 93 D N 2.951 123.357 120.400 0.009 0.000 2.431 93 D HA 0.328 4.968 4.640 -0.001 0.000 0.227 93 D C 0.161 176.457 176.300 -0.008 0.000 1.030 93 D CA 0.879 54.879 54.000 -0.001 0.000 0.897 93 D CB 1.622 42.419 40.800 -0.006 0.000 1.058 93 D HN 0.380 nan 8.370 nan 0.000 0.500 94 I N 1.356 121.922 120.570 -0.007 0.000 2.569 94 I HA 0.251 4.421 4.170 -0.001 0.000 0.290 94 I C -1.419 174.696 176.117 -0.005 0.000 1.088 94 I CA -0.960 60.333 61.300 -0.012 0.000 1.047 94 I CB 3.072 41.060 38.000 -0.019 0.000 1.237 94 I HN -0.218 nan 8.210 nan 0.000 0.421 95 L N 7.800 129.020 121.223 -0.005 0.000 2.356 95 L HA 0.640 4.979 4.340 -0.001 0.000 0.277 95 L C -1.204 175.664 176.870 -0.002 0.000 0.996 95 L CA -0.445 54.394 54.840 -0.001 0.000 0.822 95 L CB 1.823 43.882 42.059 -0.000 0.000 1.256 95 L HN 0.313 nan 8.230 nan 0.000 0.413 96 V N 3.982 123.896 119.914 -0.000 0.000 2.334 96 V HA 0.459 4.578 4.120 -0.001 0.000 0.281 96 V C 0.142 176.236 176.094 -0.000 0.000 1.016 96 V CA -0.402 61.899 62.300 0.002 0.000 0.832 96 V CB 1.260 33.086 31.823 0.005 0.000 0.999 96 V HN 0.836 nan 8.190 nan 0.000 0.439 97 S N 4.007 119.706 115.700 -0.001 0.000 2.423 97 S HA 0.340 4.810 4.470 -0.001 0.000 0.317 97 S C 0.580 175.177 174.600 -0.004 0.000 1.065 97 S CA -0.430 57.766 58.200 -0.007 0.000 1.111 97 S CB 0.140 63.334 63.200 -0.009 0.000 0.968 97 S HN 0.828 nan 8.310 nan 0.000 0.474 98 N N 3.717 122.410 118.700 -0.011 0.000 2.166 98 N HA 0.327 5.067 4.740 -0.001 0.000 0.213 98 N C 0.156 175.647 175.510 -0.031 0.000 1.222 98 N CA 0.060 53.105 53.050 -0.007 0.000 0.900 98 N CB 0.581 39.066 38.487 -0.004 0.000 1.055 98 N HN 0.622 nan 8.380 nan 0.000 0.515 99 A N 0.433 123.222 122.820 -0.052 0.000 2.407 99 A HA 0.727 5.046 4.320 -0.001 0.000 0.248 99 A C -0.037 177.506 177.584 -0.069 0.000 1.082 99 A CA 0.184 52.165 52.037 -0.094 0.000 0.785 99 A CB 0.324 19.260 19.000 -0.106 0.000 1.020 99 A HN 0.373 nan 8.150 nan 0.000 0.489 100 A N 0.914 123.664 122.820 -0.116 0.000 2.604 100 A HA 0.679 4.998 4.320 -0.001 0.000 0.295 100 A C -1.110 176.436 177.584 -0.064 0.000 1.067 100 A CA -0.224 51.808 52.037 -0.007 0.000 0.683 100 A CB 1.105 20.207 19.000 0.171 0.000 1.281 100 A HN 2.027 nan 8.150 nan 0.000 0.407 101 V N 0.880 120.883 119.914 0.148 0.000 2.962 101 V HA 0.866 4.985 4.120 -0.001 0.000 0.313 101 V C -1.441 174.902 176.094 0.416 0.000 1.099 101 V CA -0.618 61.803 62.300 0.201 0.000 0.971 101 V CB 2.309 34.211 31.823 0.131 0.000 1.028 101 V HN 1.092 nan 8.190 nan 0.000 0.430 102 N N 4.485 123.421 118.700 0.393 0.000 2.701 102 N HA 0.480 5.219 4.740 -0.001 0.000 0.258 102 N C -2.431 173.191 175.510 0.187 0.000 1.262 102 N CA -0.882 52.334 53.050 0.276 0.000 0.780 102 N CB 1.902 40.459 38.487 0.117 0.000 1.380 102 N HN 0.502 nan 8.380 nan 0.000 0.548 103 P HA 0.249 nan 4.420 nan 0.000 0.249 103 P C -0.990 176.433 177.300 0.204 0.000 1.544 103 P CA -0.008 63.183 63.100 0.152 0.000 0.932 103 P CB -0.543 31.238 31.700 0.134 0.000 1.524 104 F N 0.940 120.904 119.950 0.024 0.000 2.581 104 F HA 0.606 5.133 4.527 -0.001 0.000 0.311 104 F C -1.982 173.873 175.800 0.091 0.000 1.113 104 F CA -1.587 56.424 58.000 0.018 0.000 0.935 104 F CB 1.845 40.800 39.000 -0.074 0.000 1.232 104 F HN -0.230 nan 8.300 nan 0.000 0.445 105 F N 4.955 124.329 119.950 -0.959 0.000 2.617 105 F HA 0.722 5.249 4.527 -0.001 0.000 0.325 105 F C -0.366 174.870 175.800 -0.940 0.000 1.179 105 F CA 0.152 57.720 58.000 -0.720 0.000 0.965 105 F CB 1.462 40.239 39.000 -0.372 0.000 1.232 105 F HN 0.847 nan 8.300 nan 0.000 0.461 106 G N 4.170 112.385 108.800 -0.976 0.000 2.351 106 G HA2 0.023 3.982 3.960 -0.001 0.000 0.279 106 G HA3 0.023 3.982 3.960 -0.001 0.000 0.279 106 G C -1.846 172.993 174.900 -0.100 0.000 1.297 106 G CA -1.192 43.604 45.100 -0.507 0.000 0.886 106 G HN 0.632 nan 8.290 nan 0.000 0.493 107 N N 0.385 119.142 118.700 0.096 0.000 2.497 107 N HA 0.138 4.878 4.740 -0.001 0.000 0.271 107 N C 1.709 177.399 175.510 0.301 0.000 1.142 107 N CA -0.008 53.138 53.050 0.160 0.000 0.965 107 N CB 1.353 39.905 38.487 0.108 0.000 1.077 107 N HN 0.578 nan 8.380 nan 0.000 0.462 108 I N 3.892 124.585 120.570 0.205 0.000 2.236 108 I HA -0.295 3.875 4.170 -0.001 0.000 0.249 108 I C 1.829 178.003 176.117 0.095 0.000 1.102 108 I CA 1.160 62.530 61.300 0.117 0.000 1.365 108 I CB 0.069 38.150 38.000 0.136 0.000 1.051 108 I HN 0.586 nan 8.210 nan 0.000 0.420 109 I N 0.898 121.541 120.570 0.122 0.000 2.700 109 I HA -0.277 3.893 4.170 -0.001 0.000 0.261 109 I C 1.461 177.640 176.117 0.104 0.000 1.219 109 I CA 1.572 62.939 61.300 0.110 0.000 1.463 109 I CB -0.448 37.605 38.000 0.087 0.000 1.092 109 I HN 0.263 nan 8.210 nan 0.000 0.452 110 D N 0.645 121.123 120.400 0.130 0.000 2.349 110 D HA 0.203 4.842 4.640 -0.001 0.000 0.214 110 D C 0.896 177.241 176.300 0.075 0.000 1.063 110 D CA 0.236 54.330 54.000 0.157 0.000 0.847 110 D CB 0.054 41.002 40.800 0.246 0.000 0.933 110 D HN 0.271 nan 8.370 nan 0.000 0.513 111 A N 1.645 124.294 122.820 -0.284 0.000 2.492 111 A HA 0.320 4.639 4.320 -0.001 0.000 0.254 111 A C 1.066 178.579 177.584 -0.117 0.000 1.091 111 A CA -0.189 51.450 52.037 -0.665 0.000 0.768 111 A CB -0.015 18.201 19.000 -1.307 0.000 1.028 111 A HN 0.148 nan 8.150 nan 0.000 0.498 112 T N 0.475 115.004 114.554 -0.043 0.000 2.754 112 T HA 0.244 4.594 4.350 -0.001 0.000 0.286 112 T C 0.916 175.718 174.700 0.170 0.000 0.997 112 T CA 0.069 62.217 62.100 0.081 0.000 0.982 112 T CB 0.598 69.509 68.868 0.072 0.000 1.027 112 T HN 0.667 nan 8.240 nan 0.000 0.529 113 E N 0.034 120.328 120.200 0.156 0.000 2.118 113 E HA -0.217 4.133 4.350 -0.001 0.000 0.195 113 E C 2.058 178.750 176.600 0.153 0.000 0.992 113 E CA 1.471 57.971 56.400 0.167 0.000 0.804 113 E CB -0.057 29.695 29.700 0.086 0.000 0.741 113 E HN 0.886 nan 8.360 nan 0.000 0.458 114 E N 0.607 120.868 120.200 0.101 0.000 2.077 114 E HA -0.170 4.179 4.350 -0.001 0.000 0.193 114 E C 2.134 178.783 176.600 0.081 0.000 0.989 114 E CA 1.090 57.539 56.400 0.082 0.000 0.800 114 E CB 0.160 29.898 29.700 0.065 0.000 0.746 114 E HN 0.032 nan 8.360 nan 0.000 0.452 115 V N 0.173 120.113 119.914 0.042 0.000 2.261 115 V HA -0.257 3.862 4.120 -0.001 0.000 0.246 115 V C 1.922 177.984 176.094 -0.054 0.000 1.047 115 V CA 2.175 64.449 62.300 -0.044 0.000 1.015 115 V CB -0.739 30.962 31.823 -0.203 0.000 0.642 115 V HN 0.462 nan 8.190 nan 0.000 0.446 116 W N 0.245 121.525 121.300 -0.032 0.000 2.338 116 W HA -0.158 4.502 4.660 -0.001 0.000 0.304 116 W C 2.404 178.936 176.519 0.022 0.000 1.212 116 W CA 1.404 58.737 57.345 -0.019 0.000 1.264 116 W CB -0.424 29.011 29.460 -0.041 0.000 1.142 116 W HN 0.260 nan 8.180 nan 0.000 0.512 117 D N 0.045 120.596 120.400 0.251 0.000 2.123 117 D HA -0.196 4.444 4.640 -0.001 0.000 0.196 117 D C 1.865 178.270 176.300 0.175 0.000 0.992 117 D CA 1.532 55.637 54.000 0.174 0.000 0.833 117 D CB -0.459 40.405 40.800 0.107 0.000 0.954 117 D HN 0.020 nan 8.370 nan 0.000 0.455 118 K N 0.853 121.342 120.400 0.149 0.000 2.025 118 K HA -0.023 4.297 4.320 -0.001 0.000 0.207 118 K C 2.099 178.803 176.600 0.173 0.000 1.049 118 K CA 0.805 57.190 56.287 0.163 0.000 0.933 118 K CB -0.518 32.058 32.500 0.127 0.000 0.714 118 K HN 0.116 nan 8.250 nan 0.000 0.438 119 I N 0.401 121.051 120.570 0.134 0.000 2.179 119 I HA -0.262 3.907 4.170 -0.001 0.000 0.242 119 I C 2.042 178.247 176.117 0.146 0.000 1.088 119 I CA 1.120 62.495 61.300 0.125 0.000 1.357 119 I CB -0.178 37.849 38.000 0.045 0.000 1.051 119 I HN 0.120 nan 8.210 nan 0.000 0.409 120 L N -0.439 120.900 121.223 0.193 0.000 2.141 120 L HA -0.226 4.114 4.340 -0.001 0.000 0.209 120 L C 2.652 179.619 176.870 0.163 0.000 1.094 120 L CA 1.109 56.056 54.840 0.180 0.000 0.763 120 L CB -0.770 41.411 42.059 0.204 0.000 0.908 120 L HN 0.314 nan 8.230 nan 0.000 0.437 121 H N -0.268 118.857 119.070 0.091 0.000 2.299 121 H HA -0.105 4.451 4.556 -0.001 0.000 0.302 121 H C 2.061 177.436 175.328 0.079 0.000 1.078 121 H CA 1.830 57.925 56.048 0.077 0.000 1.323 121 H CB -0.004 29.804 29.762 0.077 0.000 1.381 121 H HN -0.025 nan 8.280 nan 0.000 0.498 122 V N 0.704 120.609 119.914 -0.015 0.000 2.407 122 V HA -0.146 3.974 4.120 -0.001 0.000 0.245 122 V C 1.754 177.818 176.094 -0.049 0.000 1.041 122 V CA 1.828 64.086 62.300 -0.069 0.000 1.040 122 V CB -0.317 31.528 31.823 0.036 0.000 0.671 122 V HN 0.476 nan 8.190 nan 0.000 0.455 123 N N -0.537 118.168 118.700 0.009 0.000 2.368 123 N HA -0.005 4.735 4.740 -0.001 0.000 0.176 123 N C 1.400 176.903 175.510 -0.012 0.000 1.021 123 N CA 0.952 54.007 53.050 0.008 0.000 0.888 123 N CB 0.345 38.848 38.487 0.028 0.000 0.995 123 N HN 0.353 nan 8.380 nan 0.000 0.437 124 V N 0.305 120.217 119.914 -0.003 0.000 2.870 124 V HA 0.104 4.224 4.120 -0.001 0.000 0.232 124 V C 1.838 177.924 176.094 -0.013 0.000 1.161 124 V CA 0.485 62.784 62.300 -0.002 0.000 1.204 124 V CB -0.153 31.684 31.823 0.023 0.000 1.003 124 V HN -0.004 nan 8.190 nan 0.000 0.499 125 K N 1.071 121.467 120.400 -0.006 0.000 2.057 125 K HA -0.102 4.218 4.320 -0.001 0.000 0.207 125 K C 2.221 178.781 176.600 -0.066 0.000 1.049 125 K CA 1.615 57.898 56.287 -0.007 0.000 0.931 125 K CB -0.435 32.107 32.500 0.070 0.000 0.714 125 K HN 0.437 nan 8.250 nan 0.000 0.440 126 A N 0.908 123.629 122.820 -0.164 0.000 1.972 126 A HA -0.159 4.161 4.320 -0.001 0.000 0.219 126 A C 2.153 179.697 177.584 -0.067 0.000 1.169 126 A CA 1.977 53.924 52.037 -0.150 0.000 0.635 126 A CB -0.870 18.014 19.000 -0.195 0.000 0.810 126 A HN 0.269 nan 8.150 nan 0.000 0.446 127 T N -0.908 113.615 114.554 -0.052 0.000 2.708 127 T HA -0.129 4.220 4.350 -0.001 0.000 0.266 127 T C 1.853 176.541 174.700 -0.019 0.000 1.037 127 T CA 1.539 63.621 62.100 -0.030 0.000 1.146 127 T CB -0.487 68.366 68.868 -0.025 0.000 0.865 127 T HN 0.208 nan 8.240 nan 0.000 0.435 128 V N 1.153 121.058 119.914 -0.015 0.000 2.453 128 V HA -0.010 4.109 4.120 -0.001 0.000 0.247 128 V C 2.202 178.294 176.094 -0.002 0.000 1.048 128 V CA 1.336 63.632 62.300 -0.006 0.000 1.049 128 V CB -0.476 31.346 31.823 -0.002 0.000 0.672 128 V HN 0.461 nan 8.190 nan 0.000 0.457 129 L N -1.111 120.110 121.223 -0.003 0.000 2.093 129 L HA -0.152 4.187 4.340 -0.001 0.000 0.208 129 L C 2.510 179.382 176.870 0.004 0.000 1.085 129 L CA 1.833 56.677 54.840 0.006 0.000 0.755 129 L CB -0.605 41.462 42.059 0.014 0.000 0.904 129 L HN 0.381 nan 8.230 nan 0.000 0.435 130 M N -0.182 119.416 119.600 -0.004 0.000 2.117 130 M HA -0.169 4.311 4.480 -0.001 0.000 0.262 130 M C 2.224 178.524 176.300 0.001 0.000 1.065 130 M CA 2.000 57.299 55.300 -0.001 0.000 1.114 130 M CB -0.521 32.074 32.600 -0.007 0.000 1.361 130 M HN 0.078 nan 8.290 nan 0.000 0.408 131 T N 0.067 114.619 114.554 -0.002 0.000 2.746 131 T HA -0.189 4.161 4.350 -0.001 0.000 0.267 131 T C 1.809 176.510 174.700 0.002 0.000 1.039 131 T CA 1.684 63.784 62.100 -0.001 0.000 1.142 131 T CB -0.303 68.563 68.868 -0.003 0.000 0.866 131 T HN 0.445 nan 8.240 nan 0.000 0.444 132 K N 1.054 121.456 120.400 0.004 0.000 2.103 132 K HA -0.095 4.225 4.320 -0.001 0.000 0.207 132 K C 2.449 179.054 176.600 0.007 0.000 1.048 132 K CA 1.327 57.617 56.287 0.006 0.000 0.930 132 K CB -0.309 32.196 32.500 0.008 0.000 0.716 132 K HN 0.303 nan 8.250 nan 0.000 0.444 133 A N 0.687 123.513 122.820 0.009 0.000 1.972 133 A HA -0.107 4.213 4.320 -0.001 0.000 0.219 133 A C 2.110 179.700 177.584 0.010 0.000 1.169 133 A CA 1.748 53.791 52.037 0.011 0.000 0.635 133 A CB -0.484 18.523 19.000 0.013 0.000 0.810 133 A HN 0.319 nan 8.150 nan 0.000 0.446 134 V N -3.606 116.314 119.914 0.009 0.000 3.174 134 V HA 0.014 4.133 4.120 -0.001 0.000 0.254 134 V C 2.016 178.115 176.094 0.007 0.000 1.120 134 V CA 1.165 63.470 62.300 0.009 0.000 1.114 134 V CB -0.634 31.194 31.823 0.008 0.000 0.756 134 V HN 0.129 nan 8.190 nan 0.000 0.467 135 V N 1.284 121.201 119.914 0.005 0.000 2.252 135 V HA -0.136 3.983 4.120 -0.001 0.000 0.249 135 V C 0.513 176.610 176.094 0.005 0.000 1.056 135 V CA 3.114 65.416 62.300 0.004 0.000 1.022 135 V CB -1.786 30.038 31.823 0.002 0.000 0.641 135 V HN 0.507 nan 8.190 nan 0.000 0.445 136 P HA -0.131 nan 4.420 nan 0.000 0.216 136 P C 1.581 178.886 177.300 0.007 0.000 1.150 136 P CA 1.234 64.338 63.100 0.006 0.000 0.837 136 P CB -0.043 31.661 31.700 0.007 0.000 0.786 137 E N -0.852 119.354 120.200 0.009 0.000 2.072 137 E HA -0.095 4.254 4.350 -0.001 0.000 0.191 137 E C 2.036 178.643 176.600 0.011 0.000 0.985 137 E CA 1.165 57.572 56.400 0.012 0.000 0.801 137 E CB -0.734 28.975 29.700 0.016 0.000 0.750 137 E HN 0.359 nan 8.360 nan 0.000 0.452 138 M N 0.472 120.077 119.600 0.008 0.000 2.159 138 M HA -0.142 4.338 4.480 -0.001 0.000 0.263 138 M C 2.042 178.345 176.300 0.005 0.000 1.063 138 M CA 1.286 56.589 55.300 0.005 0.000 1.110 138 M CB -0.264 32.337 32.600 0.002 0.000 1.374 138 M HN 0.046 nan 8.290 nan 0.000 0.411 139 E N 0.573 120.775 120.200 0.005 0.000 2.077 139 E HA -0.199 4.150 4.350 -0.001 0.000 0.193 139 E C 1.873 178.477 176.600 0.005 0.000 0.989 139 E CA 1.138 57.541 56.400 0.004 0.000 0.800 139 E CB -0.113 29.590 29.700 0.004 0.000 0.746 139 E HN 0.497 nan 8.360 nan 0.000 0.452 140 K N 0.305 120.709 120.400 0.007 0.000 2.280 140 K HA -0.066 4.253 4.320 -0.001 0.000 0.202 140 K C 1.780 178.385 176.600 0.008 0.000 1.047 140 K CA 0.700 56.992 56.287 0.008 0.000 0.942 140 K CB 0.114 32.620 32.500 0.009 0.000 0.739 140 K HN -0.032 nan 8.250 nan 0.000 0.457 141 R N -0.493 120.012 120.500 0.008 0.000 2.317 141 R HA 0.076 4.416 4.340 -0.001 0.000 0.208 141 R C 1.040 177.343 176.300 0.006 0.000 0.914 141 R CA 0.764 56.869 56.100 0.008 0.000 1.060 141 R CB 0.533 30.838 30.300 0.009 0.000 1.015 141 R HN 0.411 nan 8.270 nan 0.000 0.498 142 G N 0.312 109.115 108.800 0.005 0.000 2.141 142 G HA2 -0.192 3.768 3.960 -0.001 0.000 0.242 142 G HA3 -0.192 3.768 3.960 -0.001 0.000 0.242 142 G C 0.375 175.276 174.900 0.002 0.000 0.982 142 G CA 0.237 45.339 45.100 0.004 0.000 0.662 142 G HN 0.792 nan 8.290 nan 0.000 0.527 143 G N -2.417 106.383 108.800 0.001 0.000 2.359 143 G HA2 0.669 4.628 3.960 -0.001 0.000 0.303 143 G HA3 0.669 4.628 3.960 -0.001 0.000 0.303 143 G C 0.213 175.110 174.900 -0.005 0.000 1.293 143 G CA 0.997 46.096 45.100 -0.002 0.000 0.964 143 G HN 2.383 nan 8.290 nan 0.000 0.531 144 G N -1.699 107.095 108.800 -0.010 0.000 2.427 144 G HA2 0.772 4.732 3.960 -0.001 0.000 0.306 144 G HA3 0.772 4.732 3.960 -0.001 0.000 0.306 144 G C -1.153 173.735 174.900 -0.020 0.000 1.280 144 G CA 0.922 46.014 45.100 -0.014 0.000 0.837 144 G HN 1.914 nan 8.290 nan 0.000 0.482 145 S N -1.412 114.275 115.700 -0.022 0.000 2.547 145 S HA 0.712 5.181 4.470 -0.001 0.000 0.281 145 S C -1.048 173.541 174.600 -0.019 0.000 1.118 145 S CA -0.477 57.706 58.200 -0.028 0.000 0.947 145 S CB 1.651 64.826 63.200 -0.042 0.000 1.053 145 S HN 1.030 nan 8.310 nan 0.000 0.482 146 V N 5.434 125.338 119.914 -0.017 0.000 2.540 146 V HA 0.636 4.755 4.120 -0.001 0.000 0.302 146 V C -0.859 175.230 176.094 -0.008 0.000 1.035 146 V CA -0.811 61.483 62.300 -0.010 0.000 0.873 146 V CB 1.742 33.560 31.823 -0.008 0.000 0.992 146 V HN 0.781 nan 8.190 nan 0.000 0.428 147 L N 6.373 127.594 121.223 -0.003 0.000 2.376 147 L HA 0.645 4.984 4.340 -0.001 0.000 0.275 147 L C -0.881 175.994 176.870 0.008 0.000 0.987 147 L CA -0.213 54.631 54.840 0.006 0.000 0.828 147 L CB 1.578 43.643 42.059 0.010 0.000 1.249 147 L HN 0.594 nan 8.230 nan 0.000 0.409 148 I N 5.021 125.597 120.570 0.011 0.000 2.359 148 I HA 0.340 4.510 4.170 -0.001 0.000 0.294 148 I C -0.136 175.994 176.117 0.022 0.000 0.987 148 I CA -0.838 60.468 61.300 0.009 0.000 1.225 148 I CB 2.082 40.082 38.000 0.001 0.000 1.366 148 I HN 0.242 nan 8.210 nan 0.000 0.466 149 V N 5.895 125.825 119.914 0.026 0.000 2.348 149 V HA 0.218 4.337 4.120 -0.001 0.000 0.270 149 V C 0.362 176.483 176.094 0.046 0.000 1.037 149 V CA 0.087 62.415 62.300 0.047 0.000 0.872 149 V CB 0.931 32.789 31.823 0.059 0.000 1.002 149 V HN 0.904 nan 8.190 nan 0.000 0.464 150 S N 3.673 119.401 115.700 0.046 0.000 3.574 150 S HA 0.725 5.194 4.470 -0.001 0.000 0.212 150 S C 0.183 174.832 174.600 0.083 0.000 1.056 150 S CA 0.258 58.469 58.200 0.019 0.000 1.501 150 S CB 1.450 64.632 63.200 -0.030 0.000 0.931 150 S HN 0.830 nan 8.310 nan 0.000 0.630 151 S N -1.252 114.495 115.700 0.079 0.000 2.558 151 S HA 0.332 4.802 4.470 -0.001 0.000 0.277 151 S C 0.218 174.906 174.600 0.145 0.000 1.143 151 S CA -0.313 57.998 58.200 0.185 0.000 0.865 151 S CB 0.883 64.248 63.200 0.275 0.000 1.102 151 S HN 0.415 nan 8.310 nan 0.000 0.454 152 V N 3.741 123.781 119.914 0.209 0.000 2.720 152 V HA -0.006 4.114 4.120 -0.001 0.000 0.256 152 V C 2.601 178.701 176.094 0.009 0.000 1.082 152 V CA 2.348 64.770 62.300 0.203 0.000 1.101 152 V CB -1.189 30.741 31.823 0.179 0.000 0.693 152 V HN 0.979 nan 8.190 nan 0.000 0.479 153 G N 0.003 108.687 108.800 -0.194 0.000 2.501 153 G HA2 -0.177 3.783 3.960 -0.001 0.000 0.220 153 G HA3 -0.177 3.783 3.960 -0.001 0.000 0.220 153 G C 1.684 176.475 174.900 -0.182 0.000 1.114 153 G CA 0.879 45.746 45.100 -0.389 0.000 0.757 153 G HN 0.616 nan 8.290 nan 0.000 0.559 154 A N -0.200 122.507 122.820 -0.188 0.000 2.019 154 A HA 0.063 4.383 4.320 -0.001 0.000 0.219 154 A C 2.063 179.401 177.584 -0.410 0.000 1.164 154 A CA 1.358 53.196 52.037 -0.332 0.000 0.644 154 A CB -0.367 18.345 19.000 -0.480 0.000 0.805 154 A HN 0.499 nan 8.150 nan 0.000 0.449 155 Y N -2.273 117.953 120.300 -0.124 0.000 2.464 155 Y HA 0.166 4.716 4.550 -0.001 0.000 0.288 155 Y C 0.810 176.438 175.900 -0.454 0.000 1.133 155 Y CA 0.373 58.340 58.100 -0.222 0.000 1.223 155 Y CB 0.365 38.751 38.460 -0.123 0.000 1.187 155 Y HN 0.274 nan 8.280 nan 0.000 0.539 156 H N 0.707 119.785 119.070 0.013 0.000 2.953 156 H HA 0.288 4.844 4.556 -0.001 0.000 0.290 156 H C -2.706 172.494 175.328 -0.213 0.000 1.113 156 H CA -2.239 53.763 56.048 -0.076 0.000 1.454 156 H CB 1.044 30.761 29.762 -0.075 0.000 1.525 156 H HN 0.008 nan 8.280 nan 0.000 0.505 157 P HA -0.013 nan 4.420 nan 0.000 0.268 157 P C -0.121 177.123 177.300 -0.094 0.000 1.204 157 P CA -0.007 63.029 63.100 -0.107 0.000 0.768 157 P CB 0.333 32.028 31.700 -0.007 0.000 0.842 158 F N 4.196 124.212 119.950 0.111 0.000 2.484 158 F HA 0.191 4.718 4.527 -0.001 0.000 0.360 158 F C -1.287 174.532 175.800 0.032 0.000 1.101 158 F CA -1.998 56.049 58.000 0.077 0.000 1.251 158 F CB -0.767 38.278 39.000 0.076 0.000 1.132 158 F HN 0.244 nan 8.300 nan 0.000 0.570 159 P HA -0.039 nan 4.420 nan 0.000 0.266 159 P C 0.027 177.277 177.300 -0.083 0.000 1.195 159 P CA 0.292 63.429 63.100 0.062 0.000 0.768 159 P CB 0.500 32.244 31.700 0.074 0.000 0.838 160 N N 0.286 118.868 118.700 -0.197 0.000 2.936 160 N HA -0.156 4.583 4.740 -0.001 0.000 0.236 160 N C -0.056 175.241 175.510 -0.355 0.000 0.930 160 N CA 0.923 53.667 53.050 -0.510 0.000 0.966 160 N CB -1.290 36.379 38.487 -1.363 0.000 1.090 160 N HN 0.489 nan 8.380 nan 0.000 0.592 161 L N 0.013 121.200 121.223 -0.060 0.000 3.154 161 L HA 0.305 4.644 4.340 -0.001 0.000 0.266 161 L C 2.004 178.987 176.870 0.189 0.000 1.300 161 L CA 0.206 55.100 54.840 0.091 0.000 1.028 161 L CB 0.345 42.484 42.059 0.134 0.000 1.412 161 L HN 0.093 nan 8.230 nan 0.000 0.564 162 G N 1.967 110.850 108.800 0.138 0.000 2.514 162 G HA2 -0.197 3.763 3.960 -0.001 0.000 0.217 162 G HA3 -0.197 3.763 3.960 -0.001 0.000 0.217 162 G C -0.676 174.250 174.900 0.044 0.000 1.198 162 G CA 0.971 46.136 45.100 0.107 0.000 0.780 162 G HN 0.312 nan 8.290 nan 0.000 0.565 163 P HA -0.126 nan 4.420 nan 0.000 0.216 163 P C 1.493 178.700 177.300 -0.155 0.000 1.153 163 P CA 1.028 63.789 63.100 -0.565 0.000 0.848 163 P CB -0.164 30.814 31.700 -1.203 0.000 0.787 164 Y N 1.101 121.341 120.300 -0.099 0.000 2.128 164 Y HA -0.238 4.311 4.550 -0.001 0.000 0.284 164 Y C 1.992 177.932 175.900 0.067 0.000 1.154 164 Y CA 1.720 59.835 58.100 0.025 0.000 1.149 164 Y CB -0.980 37.525 38.460 0.075 0.000 0.976 164 Y HN -0.136 nan 8.280 nan 0.000 0.505 165 N N 0.117 118.905 118.700 0.147 0.000 2.104 165 N HA -0.190 4.550 4.740 -0.001 0.000 0.190 165 N C 1.973 177.454 175.510 -0.048 0.000 1.024 165 N CA 1.826 54.897 53.050 0.035 0.000 0.853 165 N CB -0.718 37.830 38.487 0.102 0.000 1.008 165 N HN 0.342 nan 8.380 nan 0.000 0.424 166 V N 1.608 121.542 119.914 0.033 0.000 2.343 166 V HA -0.218 3.901 4.120 -0.001 0.000 0.247 166 V C 2.601 178.712 176.094 0.028 0.000 1.051 166 V CA 1.999 64.345 62.300 0.077 0.000 1.036 166 V CB -0.874 31.109 31.823 0.267 0.000 0.654 166 V HN 0.461 nan 8.190 nan 0.000 0.451 167 S N -0.175 115.530 115.700 0.007 0.000 2.382 167 S HA -0.220 4.249 4.470 -0.001 0.000 0.228 167 S C 1.975 176.503 174.600 -0.119 0.000 1.027 167 S CA 1.078 59.260 58.200 -0.030 0.000 0.991 167 S CB -0.334 62.850 63.200 -0.026 0.000 0.823 167 S HN 0.470 nan 8.310 nan 0.000 0.469 168 K N 1.239 121.505 120.400 -0.224 0.000 2.103 168 K HA 0.052 4.372 4.320 -0.001 0.000 0.204 168 K C 2.354 178.843 176.600 -0.186 0.000 1.052 168 K CA 1.550 57.700 56.287 -0.228 0.000 0.945 168 K CB -1.448 30.870 32.500 -0.304 0.000 0.722 168 K HN 0.525 nan 8.250 nan 0.000 0.443 169 T N 1.662 116.112 114.554 -0.174 0.000 2.746 169 T HA -0.127 4.222 4.350 -0.001 0.000 0.267 169 T C 1.990 176.615 174.700 -0.126 0.000 1.039 169 T CA 1.486 63.477 62.100 -0.183 0.000 1.142 169 T CB -0.246 68.536 68.868 -0.144 0.000 0.866 169 T HN 0.311 nan 8.240 nan 0.000 0.444 170 A N 1.371 124.143 122.820 -0.081 0.000 1.940 170 A HA -0.009 4.311 4.320 -0.001 0.000 0.219 170 A C 2.283 179.832 177.584 -0.057 0.000 1.176 170 A CA 1.177 53.182 52.037 -0.052 0.000 0.631 170 A CB -0.872 18.115 19.000 -0.021 0.000 0.814 170 A HN 0.501 nan 8.150 nan 0.000 0.446 171 L N -0.561 120.619 121.223 -0.071 0.000 2.131 171 L HA -0.176 4.163 4.340 -0.001 0.000 0.210 171 L C 2.442 179.276 176.870 -0.060 0.000 1.092 171 L CA 0.761 55.566 54.840 -0.059 0.000 0.759 171 L CB -0.565 41.458 42.059 -0.061 0.000 0.903 171 L HN 0.405 nan 8.230 nan 0.000 0.435 172 L N -0.478 120.689 121.223 -0.093 0.000 2.017 172 L HA -0.146 4.194 4.340 -0.001 0.000 0.208 172 L C 2.694 179.537 176.870 -0.046 0.000 1.073 172 L CA 1.535 56.328 54.840 -0.080 0.000 0.745 172 L CB -1.274 40.696 42.059 -0.148 0.000 0.894 172 L HN 0.315 nan 8.230 nan 0.000 0.432 173 G N 0.094 108.865 108.800 -0.050 0.000 2.408 173 G HA2 -0.250 3.710 3.960 -0.001 0.000 0.217 173 G HA3 -0.250 3.710 3.960 -0.001 0.000 0.217 173 G C 1.589 176.474 174.900 -0.024 0.000 1.150 173 G CA 0.552 45.632 45.100 -0.033 0.000 0.776 173 G HN 0.193 nan 8.290 nan 0.000 0.542 174 L N 1.114 122.321 121.223 -0.026 0.000 2.046 174 L HA -0.007 4.333 4.340 -0.001 0.000 0.208 174 L C 2.903 179.764 176.870 -0.016 0.000 1.077 174 L CA 2.496 57.325 54.840 -0.019 0.000 0.747 174 L CB -1.013 41.035 42.059 -0.019 0.000 0.896 174 L HN 0.181 nan 8.230 nan 0.000 0.432 175 T N -0.179 114.366 114.554 -0.016 0.000 2.684 175 T HA -0.179 4.171 4.350 -0.001 0.000 0.267 175 T C 1.906 176.600 174.700 -0.009 0.000 1.036 175 T CA 1.557 63.652 62.100 -0.010 0.000 1.148 175 T CB -0.170 68.696 68.868 -0.004 0.000 0.863 175 T HN 0.254 nan 8.240 nan 0.000 0.436 176 K N 1.437 121.832 120.400 -0.009 0.000 2.026 176 K HA -0.008 4.311 4.320 -0.001 0.000 0.208 176 K C 2.192 178.784 176.600 -0.012 0.000 1.048 176 K CA 0.990 57.271 56.287 -0.010 0.000 0.929 176 K CB -0.574 31.922 32.500 -0.007 0.000 0.713 176 K HN 0.408 nan 8.250 nan 0.000 0.439 177 N N 0.981 119.673 118.700 -0.012 0.000 2.142 177 N HA -0.084 4.655 4.740 -0.001 0.000 0.186 177 N C 2.088 177.591 175.510 -0.011 0.000 1.023 177 N CA 0.837 53.880 53.050 -0.012 0.000 0.852 177 N CB -0.103 38.377 38.487 -0.011 0.000 0.998 177 N HN 0.117 nan 8.380 nan 0.000 0.424 178 L N 1.056 122.272 121.223 -0.011 0.000 2.046 178 L HA -0.113 4.227 4.340 -0.001 0.000 0.208 178 L C 2.596 179.458 176.870 -0.013 0.000 1.077 178 L CA 0.912 55.746 54.840 -0.011 0.000 0.747 178 L CB -0.473 41.581 42.059 -0.010 0.000 0.896 178 L HN 0.113 nan 8.230 nan 0.000 0.432 179 A N -0.348 122.462 122.820 -0.016 0.000 1.902 179 A HA -0.150 4.169 4.320 -0.001 0.000 0.217 179 A C 2.342 179.912 177.584 -0.023 0.000 1.181 179 A CA 1.801 53.825 52.037 -0.021 0.000 0.623 179 A CB -0.792 18.193 19.000 -0.025 0.000 0.818 179 A HN 0.191 nan 8.150 nan 0.000 0.443 180 V N 0.280 120.183 119.914 -0.020 0.000 2.307 180 V HA -0.214 3.905 4.120 -0.001 0.000 0.245 180 V C 2.363 178.449 176.094 -0.014 0.000 1.045 180 V CA 2.142 64.431 62.300 -0.018 0.000 1.024 180 V CB -0.689 31.125 31.823 -0.016 0.000 0.651 180 V HN 0.598 nan 8.190 nan 0.000 0.449 181 E N -0.296 119.897 120.200 -0.012 0.000 2.299 181 E HA 0.012 4.362 4.350 -0.001 0.000 0.193 181 E C 1.886 178.482 176.600 -0.008 0.000 0.998 181 E CA 0.682 57.077 56.400 -0.008 0.000 0.851 181 E CB 0.113 29.808 29.700 -0.007 0.000 0.795 181 E HN 0.521 nan 8.360 nan 0.000 0.492 182 L N 0.001 121.218 121.223 -0.009 0.000 2.616 182 L HA 0.219 4.559 4.340 -0.001 0.000 0.229 182 L C 2.289 179.153 176.870 -0.009 0.000 1.110 182 L CA -0.038 54.797 54.840 -0.008 0.000 0.884 182 L CB -0.041 42.013 42.059 -0.008 0.000 1.115 182 L HN 0.006 nan 8.230 nan 0.000 0.481 183 A N 1.493 124.306 122.820 -0.012 0.000 1.908 183 A HA -0.121 4.199 4.320 -0.001 0.000 0.218 183 A C -0.095 177.486 177.584 -0.005 0.000 1.181 183 A CA 1.600 53.629 52.037 -0.013 0.000 0.627 183 A CB -1.586 17.402 19.000 -0.019 0.000 0.818 183 A HN 0.275 nan 8.150 nan 0.000 0.445 184 P HA -0.099 nan 4.420 nan 0.000 0.222 184 P C 1.005 178.306 177.300 0.001 0.000 1.147 184 P CA 0.952 64.052 63.100 0.000 0.000 0.790 184 P CB -0.052 31.648 31.700 0.000 0.000 0.780 185 R N -1.503 118.996 120.500 -0.001 0.000 2.334 185 R HA 0.127 4.467 4.340 -0.001 0.000 0.220 185 R C 0.266 176.566 176.300 -0.000 0.000 0.917 185 R CA -0.005 56.095 56.100 0.000 0.000 1.073 185 R CB -0.681 29.619 30.300 -0.001 0.000 1.056 185 R HN 0.016 nan 8.270 nan 0.000 0.506 186 N N 0.774 119.474 118.700 -0.000 0.000 2.754 186 N HA -0.181 4.559 4.740 -0.001 0.000 0.248 186 N C -1.240 174.267 175.510 -0.005 0.000 1.093 186 N CA 0.573 53.623 53.050 -0.000 0.000 0.699 186 N CB -1.022 37.467 38.487 0.003 0.000 1.016 186 N HN 0.254 nan 8.380 nan 0.000 0.552 187 I N 1.037 121.602 120.570 -0.008 0.000 2.362 187 I HA 0.293 4.463 4.170 -0.001 0.000 0.289 187 I C 0.704 176.811 176.117 -0.017 0.000 0.994 187 I CA -0.662 60.630 61.300 -0.012 0.000 1.158 187 I CB 1.283 39.278 38.000 -0.009 0.000 1.315 187 I HN -0.017 nan 8.210 nan 0.000 0.451 188 R N 4.880 125.367 120.500 -0.023 0.000 2.459 188 R HA 0.693 5.033 4.340 -0.001 0.000 0.281 188 R C -1.087 175.198 176.300 -0.025 0.000 1.050 188 R CA -0.686 55.397 56.100 -0.029 0.000 1.055 188 R CB 1.849 32.126 30.300 -0.038 0.000 1.045 188 R HN 0.331 nan 8.270 nan 0.000 0.495 189 V N 3.262 123.163 119.914 -0.023 0.000 2.525 189 V HA 0.377 4.497 4.120 -0.001 0.000 0.299 189 V C -0.514 175.574 176.094 -0.011 0.000 1.034 189 V CA -0.942 61.349 62.300 -0.015 0.000 0.863 189 V CB 1.659 33.474 31.823 -0.013 0.000 0.999 189 V HN 0.796 nan 8.190 nan 0.000 0.423 190 N N 1.614 120.312 118.700 -0.003 0.000 2.697 190 N HA 0.681 5.421 4.740 -0.001 0.000 0.272 190 N C -1.517 174.004 175.510 0.019 0.000 1.381 190 N CA -0.345 52.711 53.050 0.011 0.000 0.797 190 N CB 2.408 40.904 38.487 0.015 0.000 1.523 190 N HN 0.716 nan 8.380 nan 0.000 0.518 191 C N 1.002 120.323 119.300 0.035 0.000 2.698 191 C HA 0.648 5.107 4.460 -0.001 0.000 0.309 191 C C -1.225 173.802 174.990 0.062 0.000 1.186 191 C CA -0.706 58.337 59.018 0.041 0.000 1.474 191 C CB 0.372 28.134 27.740 0.037 0.000 2.020 191 C HN 0.664 nan 8.230 nan 0.000 0.474 192 L N 5.653 126.914 121.223 0.064 0.000 2.282 192 L HA 0.799 5.139 4.340 -0.001 0.000 0.288 192 L C 0.045 176.973 176.870 0.096 0.000 1.033 192 L CA 0.069 54.956 54.840 0.079 0.000 0.807 192 L CB 1.375 43.477 42.059 0.071 0.000 1.209 192 L HN 0.886 nan 8.230 nan 0.000 0.423 193 A N 6.838 129.731 122.820 0.122 0.000 2.508 193 A HA 0.742 5.062 4.320 -0.001 0.000 0.336 193 A C -2.641 175.038 177.584 0.158 0.000 1.360 193 A CA -1.440 50.689 52.037 0.153 0.000 0.841 193 A CB -0.224 18.912 19.000 0.227 0.000 1.136 193 A HN 0.597 nan 8.150 nan 0.000 0.489 194 P HA 0.308 nan 4.420 nan 0.000 0.274 194 P C 0.915 178.336 177.300 0.202 0.000 1.231 194 P CA 0.187 63.380 63.100 0.155 0.000 0.790 194 P CB 1.300 33.091 31.700 0.151 0.000 0.951 195 G N 1.577 110.476 108.800 0.166 0.000 3.086 195 G HA2 0.281 4.241 3.960 -0.001 0.000 0.159 195 G HA3 0.281 4.241 3.960 -0.001 0.000 0.159 195 G C -0.757 174.269 174.900 0.210 0.000 1.654 195 G CA -0.282 44.939 45.100 0.202 0.000 1.078 195 G HN 0.351 nan 8.290 nan 0.000 0.558 196 L N 1.575 122.878 121.223 0.133 0.000 2.334 196 L HA 0.361 4.700 4.340 -0.001 0.000 0.286 196 L C -0.360 176.483 176.870 -0.045 0.000 1.108 196 L CA -0.180 54.691 54.840 0.052 0.000 0.875 196 L CB 0.626 42.705 42.059 0.034 0.000 1.246 196 L HN 0.121 nan 8.230 nan 0.000 0.439 197 I N 2.735 123.285 120.570 -0.034 0.000 2.377 197 I HA 0.246 4.415 4.170 -0.001 0.000 0.293 197 I C 0.620 176.643 176.117 -0.156 0.000 0.987 197 I CA -0.809 60.444 61.300 -0.078 0.000 1.185 197 I CB 1.325 39.333 38.000 0.013 0.000 1.341 197 I HN 0.468 nan 8.210 nan 0.000 0.455 198 K N 5.234 125.424 120.400 -0.350 0.000 2.351 198 K HA 0.222 4.541 4.320 -0.001 0.000 0.287 198 K C 0.228 176.828 176.600 -0.001 0.000 1.068 198 K CA 0.122 56.088 56.287 -0.534 0.000 0.998 198 K CB 0.154 32.174 32.500 -0.800 0.000 0.968 198 K HN 0.837 nan 8.250 nan 0.000 0.464 199 T N -1.185 113.561 114.554 0.319 0.000 2.787 199 T HA 0.207 4.557 4.350 -0.001 0.000 0.297 199 T C 0.732 175.653 174.700 0.367 0.000 1.221 199 T CA -1.009 61.272 62.100 0.302 0.000 1.006 199 T CB 1.043 70.043 68.868 0.221 0.000 1.328 199 T HN 0.217 nan 8.240 nan 0.000 0.509 200 N N -0.111 118.727 118.700 0.230 0.000 2.104 200 N HA -0.027 4.713 4.740 -0.001 0.000 0.190 200 N C 1.236 176.842 175.510 0.160 0.000 1.024 200 N CA 0.967 54.103 53.050 0.143 0.000 0.853 200 N CB -0.718 37.828 38.487 0.098 0.000 1.008 200 N HN 0.563 nan 8.380 nan 0.000 0.424 201 F N 1.733 121.695 119.950 0.020 0.000 2.161 201 F HA -0.106 4.420 4.527 -0.001 0.000 0.300 201 F C 2.166 177.937 175.800 -0.049 0.000 1.089 201 F CA 1.249 59.236 58.000 -0.022 0.000 1.282 201 F CB -0.529 38.469 39.000 -0.003 0.000 1.010 201 F HN 0.058 nan 8.300 nan 0.000 0.485 202 S N -1.310 114.423 115.700 0.055 0.000 2.577 202 S HA 0.036 4.505 4.470 -0.001 0.000 0.219 202 S C 1.543 176.135 174.600 -0.014 0.000 0.962 202 S CA -0.154 58.024 58.200 -0.036 0.000 0.921 202 S CB -0.324 62.943 63.200 0.112 0.000 0.789 202 S HN 0.491 nan 8.310 nan 0.000 0.497 203 Q N 0.902 120.583 119.800 -0.198 0.000 2.197 203 Q HA -0.090 4.249 4.340 -0.001 0.000 0.207 203 Q C 1.808 177.380 176.000 -0.713 0.000 0.984 203 Q CA 1.783 57.123 55.803 -0.772 0.000 0.869 203 Q CB -0.453 27.942 28.738 -0.571 0.000 0.906 203 Q HN 0.574 nan 8.270 nan 0.000 0.426 204 V N 0.596 120.267 119.914 -0.405 0.000 2.626 204 V HA -0.219 3.900 4.120 -0.001 0.000 0.252 204 V C 1.905 177.885 176.094 -0.190 0.000 1.067 204 V CA 1.290 63.401 62.300 -0.316 0.000 1.081 204 V CB -0.391 31.250 31.823 -0.303 0.000 0.686 204 V HN 0.380 nan 8.190 nan 0.000 0.468 205 L N -0.102 121.045 121.223 -0.128 0.000 2.395 205 L HA -0.015 4.325 4.340 -0.001 0.000 0.218 205 L C 1.402 178.371 176.870 0.165 0.000 1.130 205 L CA 0.689 55.546 54.840 0.028 0.000 0.826 205 L CB -0.232 41.823 42.059 -0.007 0.000 0.941 205 L HN 0.678 nan 8.230 nan 0.000 0.451 206 W N -1.273 119.999 121.300 -0.047 0.000 1.380 206 W HA 0.369 5.028 4.660 -0.000 0.000 0.298 206 W C 0.557 177.063 176.519 -0.022 0.000 0.837 206 W CA -0.762 56.571 57.345 -0.021 0.000 2.343 206 W CB -0.973 28.471 29.460 -0.026 0.000 2.070 206 W HN 0.008 nan 8.180 nan 0.000 0.500 207 M N 1.110 120.616 119.600 -0.157 0.000 2.218 207 M HA -0.125 4.354 4.480 -0.001 0.000 0.262 207 M C 0.508 176.744 176.300 -0.106 0.000 1.081 207 M CA 1.813 56.971 55.300 -0.236 0.000 1.100 207 M CB -0.628 31.865 32.600 -0.179 0.000 1.258 207 M HN -0.146 nan 8.290 nan 0.000 0.438 208 D N -0.688 119.696 120.400 -0.027 0.000 2.616 208 D HA 0.235 4.874 4.640 -0.001 0.000 0.260 208 D C 0.700 177.035 176.300 0.059 0.000 1.158 208 D CA -0.417 53.587 54.000 0.008 0.000 1.085 208 D CB 0.582 41.374 40.800 -0.013 0.000 1.222 208 D HN -0.054 nan 8.370 nan 0.000 0.626 209 K N 0.099 120.531 120.400 0.052 0.000 2.288 209 K HA 0.045 4.365 4.320 -0.001 0.000 0.201 209 K C 1.619 178.261 176.600 0.071 0.000 1.048 209 K CA 0.785 57.112 56.287 0.066 0.000 0.956 209 K CB -0.070 32.459 32.500 0.048 0.000 0.746 209 K HN 0.362 nan 8.250 nan 0.000 0.461 210 A N 0.706 123.560 122.820 0.056 0.000 1.897 210 A HA -0.085 4.235 4.320 -0.001 0.000 0.215 210 A C 2.039 179.691 177.584 0.113 0.000 1.181 210 A CA 1.193 53.266 52.037 0.059 0.000 0.620 210 A CB -0.239 18.770 19.000 0.016 0.000 0.821 210 A HN 0.172 nan 8.150 nan 0.000 0.443 211 R N -0.618 119.953 120.500 0.118 0.000 2.240 211 R HA 0.035 4.374 4.340 -0.001 0.000 0.203 211 R C 2.091 178.530 176.300 0.232 0.000 1.011 211 R CA 0.981 57.201 56.100 0.201 0.000 1.007 211 R CB -0.054 30.324 30.300 0.130 0.000 0.911 211 R HN 0.472 nan 8.270 nan 0.000 0.468 212 K N 0.289 120.799 120.400 0.184 0.000 2.067 212 K HA -0.125 4.194 4.320 -0.001 0.000 0.203 212 K C 1.507 178.179 176.600 0.121 0.000 1.048 212 K CA 1.315 57.708 56.287 0.176 0.000 0.954 212 K CB 0.189 32.797 32.500 0.180 0.000 0.737 212 K HN -0.020 nan 8.250 nan 0.000 0.444 213 E N -0.302 119.968 120.200 0.117 0.000 2.208 213 E HA -0.162 4.188 4.350 -0.001 0.000 0.193 213 E C 1.735 178.402 176.600 0.113 0.000 0.988 213 E CA 0.702 57.156 56.400 0.090 0.000 0.828 213 E CB -0.192 29.555 29.700 0.080 0.000 0.763 213 E HN 0.344 nan 8.360 nan 0.000 0.478 214 Y N 0.086 120.410 120.300 0.040 0.000 2.163 214 Y HA -0.110 4.439 4.550 -0.001 0.000 0.288 214 Y C 1.707 177.634 175.900 0.046 0.000 1.136 214 Y CA 1.551 59.674 58.100 0.039 0.000 1.147 214 Y CB -0.091 38.392 38.460 0.039 0.000 0.987 214 Y HN 0.025 nan 8.280 nan 0.000 0.509 215 M N 0.244 119.713 119.600 -0.219 0.000 2.492 215 M HA -0.092 4.388 4.480 -0.001 0.000 0.262 215 M C 1.735 177.941 176.300 -0.157 0.000 1.090 215 M CA 1.213 56.336 55.300 -0.295 0.000 1.110 215 M CB -0.541 32.030 32.600 -0.048 0.000 1.407 215 M HN 0.317 nan 8.290 nan 0.000 0.470 216 K N 0.419 120.768 120.400 -0.085 0.000 2.062 216 K HA -0.112 4.207 4.320 -0.001 0.000 0.205 216 K C 1.812 178.367 176.600 -0.075 0.000 1.051 216 K CA 1.098 57.351 56.287 -0.058 0.000 0.941 216 K CB 0.090 32.576 32.500 -0.024 0.000 0.719 216 K HN 0.359 nan 8.250 nan 0.000 0.440 217 E N 0.171 120.321 120.200 -0.084 0.000 2.107 217 E HA -0.134 4.215 4.350 -0.001 0.000 0.191 217 E C 2.003 178.533 176.600 -0.118 0.000 0.982 217 E CA 1.041 57.399 56.400 -0.071 0.000 0.809 217 E CB 0.046 29.734 29.700 -0.021 0.000 0.756 217 E HN 0.107 nan 8.360 nan 0.000 0.459 218 S N 0.207 115.762 115.700 -0.242 0.000 2.387 218 S HA -0.034 4.436 4.470 -0.001 0.000 0.226 218 S C 1.638 176.146 174.600 -0.153 0.000 1.026 218 S CA 0.632 58.675 58.200 -0.262 0.000 0.972 218 S CB 0.116 62.977 63.200 -0.564 0.000 0.814 218 S HN 0.135 nan 8.310 nan 0.000 0.477 219 L N 0.946 122.091 121.223 -0.130 0.000 2.567 219 L HA 0.370 4.710 4.340 -0.001 0.000 0.225 219 L C 0.480 177.306 176.870 -0.074 0.000 1.119 219 L CA 0.505 55.297 54.840 -0.079 0.000 0.871 219 L CB -0.893 41.149 42.059 -0.028 0.000 1.036 219 L HN 0.406 nan 8.230 nan 0.000 0.459 220 R N 0.992 121.449 120.500 -0.072 0.000 3.332 220 R HA -0.155 4.185 4.340 -0.001 0.000 0.263 220 R C -0.162 176.110 176.300 -0.047 0.000 1.053 220 R CA 0.470 56.535 56.100 -0.057 0.000 0.705 220 R CB -2.278 27.985 30.300 -0.061 0.000 1.166 220 R HN 0.446 nan 8.270 nan 0.000 0.427 221 I N -4.058 116.486 120.570 -0.043 0.000 2.740 221 I HA 0.437 4.607 4.170 -0.001 0.000 0.303 221 I C 1.012 177.108 176.117 -0.034 0.000 1.044 221 I CA -1.323 59.955 61.300 -0.037 0.000 1.064 221 I CB 2.059 40.039 38.000 -0.035 0.000 1.249 221 I HN -0.064 nan 8.210 nan 0.000 0.433 222 R N 1.758 122.239 120.500 -0.032 0.000 2.210 222 R HA 0.208 4.548 4.340 -0.001 0.000 0.203 222 R C 0.118 176.398 176.300 -0.033 0.000 1.010 222 R CA 0.432 56.515 56.100 -0.028 0.000 1.008 222 R CB 0.205 30.490 30.300 -0.025 0.000 0.923 222 R HN 0.708 nan 8.270 nan 0.000 0.469 223 R N -0.513 119.962 120.500 -0.043 0.000 2.734 223 R HA 0.327 4.667 4.340 -0.001 0.000 0.271 223 R C -1.180 175.073 176.300 -0.078 0.000 1.021 223 R CA -0.866 55.200 56.100 -0.057 0.000 0.893 223 R CB 0.820 31.086 30.300 -0.057 0.000 1.244 223 R HN -0.155 nan 8.270 nan 0.000 0.464 224 L N 1.274 122.425 121.223 -0.120 0.000 2.417 224 L HA 0.390 4.729 4.340 -0.001 0.000 0.268 224 L C 1.083 177.860 176.870 -0.155 0.000 1.158 224 L CA -0.208 54.528 54.840 -0.175 0.000 0.819 224 L CB 0.723 42.585 42.059 -0.328 0.000 1.112 224 L HN 0.914 nan 8.230 nan 0.000 0.458 225 G N 1.427 110.146 108.800 -0.135 0.000 2.572 225 G HA2 0.188 4.147 3.960 -0.001 0.000 0.261 225 G HA3 0.188 4.147 3.960 -0.001 0.000 0.261 225 G C -0.414 174.408 174.900 -0.129 0.000 1.197 225 G CA -0.582 44.459 45.100 -0.099 0.000 0.870 225 G HN 0.670 nan 8.290 nan 0.000 0.548 226 N N 0.697 119.346 118.700 -0.084 0.000 2.384 226 N HA 0.294 5.034 4.740 -0.001 0.000 0.301 226 N C -1.899 173.592 175.510 -0.032 0.000 1.133 226 N CA -1.532 51.475 53.050 -0.072 0.000 0.853 226 N CB 2.332 40.784 38.487 -0.058 0.000 1.241 226 N HN 0.039 nan 8.380 nan 0.000 0.502 227 P HA -0.202 nan 4.420 nan 0.000 0.216 227 P C 1.097 178.403 177.300 0.010 0.000 1.150 227 P CA 1.548 64.653 63.100 0.009 0.000 0.843 227 P CB 0.242 31.953 31.700 0.019 0.000 0.787 228 E N -0.575 119.626 120.200 0.002 0.000 2.265 228 E HA -0.201 4.148 4.350 -0.001 0.000 0.196 228 E C 1.107 177.709 176.600 0.004 0.000 0.996 228 E CA 1.017 57.419 56.400 0.004 0.000 0.832 228 E CB -0.955 28.745 29.700 -0.000 0.000 0.756 228 E HN 0.217 nan 8.360 nan 0.000 0.491 229 D N 0.411 120.810 120.400 -0.001 0.000 2.309 229 D HA -0.094 4.546 4.640 -0.001 0.000 0.212 229 D C 1.263 177.571 176.300 0.013 0.000 0.968 229 D CA 0.860 54.860 54.000 -0.001 0.000 0.882 229 D CB -0.067 40.727 40.800 -0.009 0.000 0.918 229 D HN 0.364 nan 8.370 nan 0.000 0.503 230 C N 0.116 119.429 119.300 0.022 0.000 2.735 230 C HA 0.346 4.805 4.460 -0.001 0.000 0.271 230 C C 2.605 177.618 174.990 0.038 0.000 1.281 230 C CA -0.036 59.003 59.018 0.036 0.000 1.719 230 C CB -0.386 27.381 27.740 0.045 0.000 2.024 230 C HN 0.313 nan 8.230 nan 0.000 0.566 231 A N 1.250 124.088 122.820 0.031 0.000 1.930 231 A HA 0.192 4.512 4.320 -0.001 0.000 0.215 231 A C 2.334 179.944 177.584 0.043 0.000 1.176 231 A CA 1.782 53.838 52.037 0.033 0.000 0.632 231 A CB -1.022 17.992 19.000 0.023 0.000 0.819 231 A HN 0.490 nan 8.150 nan 0.000 0.445 232 G N 0.034 108.859 108.800 0.041 0.000 2.402 232 G HA2 -0.162 3.797 3.960 -0.001 0.000 0.216 232 G HA3 -0.162 3.797 3.960 -0.001 0.000 0.216 232 G C 1.456 176.415 174.900 0.098 0.000 1.162 232 G CA 1.205 46.338 45.100 0.056 0.000 0.777 232 G HN 0.438 nan 8.290 nan 0.000 0.539 233 I N 0.697 121.319 120.570 0.086 0.000 2.315 233 I HA -0.072 4.098 4.170 -0.001 0.000 0.248 233 I C 2.696 178.910 176.117 0.161 0.000 1.117 233 I CA 0.796 62.176 61.300 0.134 0.000 1.404 233 I CB -0.111 37.943 38.000 0.089 0.000 1.071 233 I HN 0.042 nan 8.210 nan 0.000 0.419 234 V N -0.400 119.574 119.914 0.100 0.000 2.307 234 V HA -0.253 3.867 4.120 -0.001 0.000 0.245 234 V C 2.653 178.784 176.094 0.060 0.000 1.045 234 V CA 1.997 64.340 62.300 0.072 0.000 1.024 234 V CB -0.976 30.876 31.823 0.048 0.000 0.651 234 V HN 0.569 nan 8.190 nan 0.000 0.449 235 S N -0.470 115.271 115.700 0.069 0.000 2.368 235 S HA -0.231 4.239 4.470 -0.001 0.000 0.225 235 S C 1.943 176.577 174.600 0.056 0.000 1.030 235 S CA 1.941 60.170 58.200 0.049 0.000 0.999 235 S CB -0.478 62.753 63.200 0.052 0.000 0.844 235 S HN 0.566 nan 8.310 nan 0.000 0.459 236 F N 2.041 121.992 119.950 0.002 0.000 2.095 236 F HA 0.001 4.528 4.527 -0.000 0.000 0.298 236 F C 1.799 177.603 175.800 0.008 0.000 1.104 236 F CA 1.613 59.615 58.000 0.005 0.000 1.232 236 F CB -0.481 38.523 39.000 0.007 0.000 0.987 236 F HN 0.197 nan 8.300 nan 0.000 0.475 237 L N -0.800 120.349 121.223 -0.124 0.000 2.275 237 L HA -0.228 4.111 4.340 -0.001 0.000 0.215 237 L C 2.198 178.955 176.870 -0.188 0.000 1.119 237 L CA 0.708 55.435 54.840 -0.189 0.000 0.790 237 L CB -0.737 41.328 42.059 0.010 0.000 0.919 237 L HN 0.276 nan 8.230 nan 0.000 0.443 238 C N -0.668 118.554 119.300 -0.131 0.000 2.618 238 C HA 0.062 4.522 4.460 -0.001 0.000 0.264 238 C C 1.736 176.651 174.990 -0.125 0.000 1.334 238 C CA -0.236 58.723 59.018 -0.098 0.000 1.731 238 C CB -1.143 26.566 27.740 -0.052 0.000 1.852 238 C HN 0.529 nan 8.230 nan 0.000 0.566 239 S N 0.374 115.954 115.700 -0.199 0.000 2.646 239 S HA 0.306 4.775 4.470 -0.001 0.000 0.276 239 S C 0.684 175.168 174.600 -0.195 0.000 1.222 239 S CA -0.208 57.886 58.200 -0.178 0.000 1.014 239 S CB 0.858 63.952 63.200 -0.176 0.000 0.991 239 S HN 0.266 nan 8.310 nan 0.000 0.533 240 E N 0.623 120.752 120.200 -0.119 0.000 2.409 240 E HA -0.093 4.256 4.350 -0.001 0.000 0.198 240 E C 0.875 177.421 176.600 -0.091 0.000 1.024 240 E CA 0.640 56.987 56.400 -0.087 0.000 0.861 240 E CB -0.362 29.311 29.700 -0.046 0.000 0.788 240 E HN 0.806 nan 8.360 nan 0.000 0.521 241 D N 0.234 120.560 120.400 -0.123 0.000 2.310 241 D HA -0.062 4.578 4.640 -0.001 0.000 0.212 241 D C 0.920 177.132 176.300 -0.146 0.000 0.965 241 D CA 0.753 54.713 54.000 -0.068 0.000 0.879 241 D CB 0.125 40.948 40.800 0.039 0.000 0.921 241 D HN 0.093 nan 8.370 nan 0.000 0.510 242 A N -0.401 122.187 122.820 -0.387 0.000 2.577 242 A HA 0.201 4.521 4.320 -0.001 0.000 0.280 242 A C 1.811 179.333 177.584 -0.104 0.000 1.331 242 A CA 0.421 52.250 52.037 -0.348 0.000 0.935 242 A CB -0.450 18.135 19.000 -0.693 0.000 1.082 242 A HN 0.165 nan 8.150 nan 0.000 0.525 243 S N -1.428 114.253 115.700 -0.032 0.000 2.469 243 S HA -0.147 4.323 4.470 -0.001 0.000 0.238 243 S C 1.162 175.835 174.600 0.122 0.000 0.998 243 S CA 1.065 59.281 58.200 0.026 0.000 0.957 243 S CB -0.521 62.699 63.200 0.033 0.000 0.764 243 S HN 0.559 nan 8.310 nan 0.000 0.514 244 Y N 1.586 121.879 120.300 -0.012 0.000 2.571 244 Y HA 0.539 5.088 4.550 -0.001 0.000 0.275 244 Y C -0.120 175.789 175.900 0.014 0.000 1.179 244 Y CA -1.642 56.461 58.100 0.005 0.000 1.242 244 Y CB 0.053 38.523 38.460 0.017 0.000 1.126 244 Y HN 0.230 nan 8.280 nan 0.000 0.524 245 I N 0.557 121.129 120.570 0.004 0.000 2.382 245 I HA 0.331 4.500 4.170 -0.001 0.000 0.285 245 I C -0.093 175.992 176.117 -0.053 0.000 1.007 245 I CA -0.379 60.907 61.300 -0.023 0.000 1.142 245 I CB 1.646 39.676 38.000 0.050 0.000 1.289 245 I HN -0.122 nan 8.210 nan 0.000 0.453 246 T N 3.260 117.766 114.554 -0.080 0.000 2.894 246 T HA 0.563 4.912 4.350 -0.001 0.000 0.309 246 T C 0.438 175.106 174.700 -0.052 0.000 1.208 246 T CA 0.344 62.407 62.100 -0.062 0.000 1.016 246 T CB 1.618 70.442 68.868 -0.072 0.000 1.192 246 T HN 0.955 nan 8.240 nan 0.000 0.491 247 G N 2.173 110.955 108.800 -0.030 0.000 2.153 247 G HA2 -0.175 3.785 3.960 -0.001 0.000 0.252 247 G HA3 -0.175 3.785 3.960 -0.001 0.000 0.252 247 G C -0.167 174.733 174.900 -0.002 0.000 0.994 247 G CA 0.762 45.851 45.100 -0.018 0.000 0.698 247 G HN 0.824 nan 8.290 nan 0.000 0.521 248 E N 0.291 120.496 120.200 0.008 0.000 2.191 248 E HA 0.704 5.053 4.350 -0.001 0.000 0.274 248 E C 0.005 176.634 176.600 0.048 0.000 0.948 248 E CA -0.298 56.119 56.400 0.028 0.000 0.802 248 E CB 1.048 30.767 29.700 0.031 0.000 1.137 248 E HN 0.065 nan 8.360 nan 0.000 0.397 249 T N 2.970 117.566 114.554 0.070 0.000 2.794 249 T HA 0.476 4.825 4.350 -0.001 0.000 0.280 249 T C -0.872 173.883 174.700 0.092 0.000 0.987 249 T CA -0.609 61.551 62.100 0.099 0.000 0.993 249 T CB 0.953 69.919 68.868 0.164 0.000 0.939 249 T HN 0.241 nan 8.240 nan 0.000 0.449 250 V N 4.192 124.159 119.914 0.088 0.000 2.384 250 V HA 0.359 4.479 4.120 -0.001 0.000 0.287 250 V C 0.136 176.279 176.094 0.081 0.000 1.020 250 V CA -0.845 61.497 62.300 0.071 0.000 0.850 250 V CB 1.618 33.483 31.823 0.069 0.000 0.987 250 V HN 0.685 nan 8.190 nan 0.000 0.436 251 V N 5.724 125.674 119.914 0.061 0.000 2.498 251 V HA 0.291 4.410 4.120 -0.001 0.000 0.279 251 V C 0.116 176.240 176.094 0.049 0.000 1.048 251 V CA -0.263 62.079 62.300 0.069 0.000 0.967 251 V CB 1.723 33.564 31.823 0.030 0.000 0.988 251 V HN 0.630 nan 8.190 nan 0.000 0.473 252 V N 4.637 124.589 119.914 0.063 0.000 2.250 252 V HA 0.559 4.679 4.120 -0.001 0.000 0.268 252 V C 0.882 177.005 176.094 0.049 0.000 1.043 252 V CA 0.307 62.634 62.300 0.045 0.000 0.814 252 V CB 0.858 32.709 31.823 0.047 0.000 1.072 252 V HN 1.021 nan 8.190 nan 0.000 0.451 253 G N 1.374 110.193 108.800 0.032 0.000 3.815 253 G HA2 0.448 4.407 3.960 -0.001 0.000 0.265 253 G HA3 0.448 4.407 3.960 -0.001 0.000 0.265 253 G C 1.047 175.952 174.900 0.008 0.000 1.026 253 G CA 0.440 45.561 45.100 0.035 0.000 0.868 253 G HN 1.205 nan 8.290 nan 0.000 0.476 254 G N -0.163 108.634 108.800 -0.005 0.000 2.179 254 G HA2 0.192 4.151 3.960 -0.001 0.000 0.257 254 G HA3 0.192 4.151 3.960 -0.001 0.000 0.257 254 G C 1.328 176.214 174.900 -0.024 0.000 1.010 254 G CA 1.284 46.374 45.100 -0.017 0.000 0.736 254 G HN 1.961 nan 8.290 nan 0.000 0.513 255 G N -2.466 106.318 108.800 -0.025 0.000 2.179 255 G HA2 0.016 3.975 3.960 -0.001 0.000 0.220 255 G HA3 0.016 3.975 3.960 -0.001 0.000 0.220 255 G C 0.646 175.518 174.900 -0.047 0.000 0.990 255 G CA 1.095 46.173 45.100 -0.036 0.000 0.646 255 G HN 1.822 nan 8.290 nan 0.000 0.517 256 T N 1.265 115.794 114.554 -0.041 0.000 2.937 256 T HA 0.509 4.859 4.350 -0.001 0.000 0.316 256 T C 1.190 175.831 174.700 -0.099 0.000 1.079 256 T CA 0.977 63.040 62.100 -0.063 0.000 1.131 256 T CB 0.348 69.199 68.868 -0.027 0.000 1.000 256 T HN 1.605 nan 8.240 nan 0.000 0.549 257 A N 3.344 126.050 122.820 -0.189 0.000 2.498 257 A HA 0.497 4.817 4.320 -0.001 0.000 0.239 257 A C 1.149 178.619 177.584 -0.191 0.000 1.068 257 A CA 0.289 52.166 52.037 -0.266 0.000 0.766 257 A CB 0.056 18.747 19.000 -0.514 0.000 1.003 257 A HN 1.091 nan 8.150 nan 0.000 0.497 258 S N 1.330 117.000 115.700 -0.049 0.000 4.585 258 S HA 0.580 5.049 4.470 -0.001 0.000 0.155 258 S C 0.172 174.721 174.600 -0.086 0.000 0.954 258 S CA 0.206 58.406 58.200 0.000 0.000 1.213 258 S CB 0.242 63.319 63.200 -0.205 0.000 1.901 258 S HN 1.474 nan 8.310 nan 0.000 0.805 259 R N 0.858 121.206 120.500 -0.252 0.000 2.690 259 R HA 0.523 4.863 4.340 -0.001 0.000 0.269 259 R C -1.364 174.851 176.300 -0.141 0.000 1.037 259 R CA -0.714 55.261 56.100 -0.207 0.000 0.877 259 R CB 0.030 30.109 30.300 -0.368 0.000 1.255 259 R HN 0.504 nan 8.270 nan 0.000 0.467 260 L N 0.000 121.176 121.223 -0.078 0.000 2.949 260 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 260 L CA 0.000 54.807 54.840 -0.055 0.000 0.813 260 L CB 0.000 42.041 42.059 -0.029 0.000 0.961 260 L HN 0.000 nan 8.230 nan 0.000 0.502