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 2zw4_1_B DATA FIRST_RESID 8 DATA SEQUENCE HTAHLRTARL ELTPLDPAAD ARHLHHAYGD EEVXRWWTRP ACADPAETER DATA SEQUENCE YLTSCAAAPG ARLWTIRAPD GTVPGXAGLL GGTDVPGLTW LLRRDSWGHG DATA SEQUENCE YATEAAAAVV GHALEDGGLD RVEAWIEAGN RRSLAVAARV GLTERARLAQ DATA SEQUENCE HYPHRPGPHE XVVLGKARAE EPLTTLAVIT ELPVRDVAAT LRLVEAALGA DATA SEQUENCE RTAFAIGDPP EFAEAALTPW SAGPRFRLAA VPGPGPVEPV RLHLDAAGTA DATA SEQUENCE DSLHRRAVDA GARVDGPPVR RPWGRSEFVI TLPEGHELTV SAPV 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 8 H HA 0.000 nan 4.556 nan 0.000 0.296 8 H C 0.000 175.291 175.328 -0.061 0.000 0.993 8 H CA 0.000 56.009 56.048 -0.064 0.000 1.023 8 H CB 0.000 29.666 29.762 -0.160 0.000 1.292 9 T N 1.243 115.786 114.554 -0.018 0.000 3.407 9 T HA 0.542 4.891 4.350 -0.000 0.000 0.308 9 T C 0.749 175.547 174.700 0.164 0.000 0.919 9 T CA 0.156 62.217 62.100 -0.066 0.000 0.960 9 T CB -0.066 68.809 68.868 0.012 0.000 1.193 9 T HN 0.719 nan 8.240 nan 0.000 0.568 10 A N 2.071 125.069 122.820 0.296 0.000 2.520 10 A HA 0.347 4.667 4.320 -0.000 0.000 0.245 10 A C -0.106 177.742 177.584 0.439 0.000 1.072 10 A CA 0.183 52.449 52.037 0.380 0.000 0.761 10 A CB -0.231 19.038 19.000 0.448 0.000 1.004 10 A HN 0.632 nan 8.150 nan 0.000 0.499 11 H N 2.447 121.623 119.070 0.176 0.000 2.519 11 H HA 0.395 4.951 4.556 -0.000 0.000 0.316 11 H C -0.851 174.450 175.328 -0.043 0.000 1.065 11 H CA -0.213 55.905 56.048 0.117 0.000 1.264 11 H CB 1.168 30.968 29.762 0.064 0.000 1.413 11 H HN 0.540 nan 8.280 nan 0.000 0.465 12 L N 4.433 125.572 121.223 -0.139 0.000 2.287 12 L HA 0.431 4.771 4.340 -0.000 0.000 0.287 12 L C 0.325 177.106 176.870 -0.149 0.000 1.022 12 L CA -0.441 54.232 54.840 -0.279 0.000 0.814 12 L CB 1.420 43.095 42.059 -0.640 0.000 1.217 12 L HN 0.358 nan 8.230 nan 0.000 0.420 13 R N 1.264 121.709 120.500 -0.091 0.000 2.445 13 R HA 0.558 4.898 4.340 -0.000 0.000 0.308 13 R C -0.016 176.247 176.300 -0.062 0.000 0.961 13 R CA -0.242 55.827 56.100 -0.052 0.000 0.862 13 R CB 1.957 32.247 30.300 -0.017 0.000 1.144 13 R HN 0.773 nan 8.270 nan 0.000 0.447 14 T N -0.881 113.641 114.554 -0.054 0.000 2.735 14 T HA 0.503 4.853 4.350 -0.000 0.000 0.262 14 T C 1.206 175.893 174.700 -0.022 0.000 0.955 14 T CA -0.120 61.954 62.100 -0.045 0.000 1.022 14 T CB 1.081 69.918 68.868 -0.050 0.000 1.455 14 T HN 0.412 nan 8.240 nan 0.000 0.583 15 A N 0.836 123.649 122.820 -0.012 0.000 1.858 15 A HA 0.030 4.350 4.320 -0.000 0.000 0.216 15 A C 2.236 179.826 177.584 0.009 0.000 1.190 15 A CA 1.510 53.547 52.037 0.000 0.000 0.617 15 A CB -0.673 18.330 19.000 0.006 0.000 0.827 15 A HN 0.827 nan 8.150 nan 0.000 0.443 16 R N -1.989 118.523 120.500 0.021 0.000 2.487 16 R HA 0.479 4.818 4.340 -0.000 0.000 0.272 16 R C -0.219 176.078 176.300 -0.005 0.000 0.928 16 R CA -0.139 55.978 56.100 0.027 0.000 1.077 16 R CB 0.205 30.554 30.300 0.082 0.000 1.265 16 R HN 0.367 nan 8.270 nan 0.000 0.537 17 L N 0.059 121.267 121.223 -0.024 0.000 2.331 17 L HA 0.511 4.851 4.340 -0.000 0.000 0.268 17 L C -0.084 176.751 176.870 -0.058 0.000 1.015 17 L CA -0.974 53.825 54.840 -0.069 0.000 0.807 17 L CB 1.298 43.303 42.059 -0.090 0.000 1.293 17 L HN -0.066 nan 8.230 nan 0.000 0.451 18 E N 1.987 122.149 120.200 -0.063 0.000 2.260 18 E HA 0.373 4.723 4.350 -0.000 0.000 0.266 18 E C -1.682 174.894 176.600 -0.040 0.000 0.887 18 E CA -0.471 55.910 56.400 -0.032 0.000 0.777 18 E CB 2.062 31.765 29.700 0.004 0.000 1.205 18 E HN 0.381 nan 8.360 nan 0.000 0.414 19 L N 4.082 125.265 121.223 -0.067 0.000 2.262 19 L HA 0.333 4.673 4.340 -0.000 0.000 0.288 19 L C 0.467 177.340 176.870 0.005 0.000 1.035 19 L CA -0.391 54.415 54.840 -0.057 0.000 0.820 19 L CB 1.169 43.060 42.059 -0.279 0.000 1.204 19 L HN 0.499 nan 8.230 nan 0.000 0.424 20 T N 1.201 115.776 114.554 0.035 0.000 2.824 20 T HA 0.511 4.861 4.350 -0.000 0.000 0.280 20 T C -2.643 172.042 174.700 -0.024 0.000 0.995 20 T CA -2.444 59.540 62.100 -0.193 0.000 1.009 20 T CB 1.695 70.483 68.868 -0.133 0.000 0.955 20 T HN 0.168 nan 8.240 nan 0.000 0.452 21 P HA 0.024 nan 4.420 nan 0.000 0.259 21 P C -0.024 177.158 177.300 -0.198 0.000 1.163 21 P CA -0.356 62.519 63.100 -0.376 0.000 0.760 21 P CB 0.062 31.386 31.700 -0.626 0.000 0.762 22 L N 3.989 125.143 121.223 -0.115 0.000 2.584 22 L HA 0.077 4.417 4.340 -0.000 0.000 0.272 22 L C 0.043 176.876 176.870 -0.061 0.000 1.195 22 L CA 0.630 55.453 54.840 -0.029 0.000 0.920 22 L CB -0.345 41.727 42.059 0.023 0.000 1.173 22 L HN 0.263 nan 8.230 nan 0.000 0.489 23 D N 6.418 126.801 120.400 -0.029 0.000 2.464 23 D HA 0.418 5.058 4.640 -0.000 0.000 0.243 23 D C -1.871 174.420 176.300 -0.015 0.000 1.104 23 D CA -1.820 52.160 54.000 -0.033 0.000 0.883 23 D CB 1.493 42.278 40.800 -0.024 0.000 1.050 23 D HN 0.342 nan 8.370 nan 0.000 0.524 24 P HA -0.300 nan 4.420 nan 0.000 0.217 24 P C 1.159 178.443 177.300 -0.025 0.000 1.158 24 P CA 1.852 64.934 63.100 -0.030 0.000 0.887 24 P CB 0.170 31.841 31.700 -0.049 0.000 0.792 25 A N -0.214 122.589 122.820 -0.028 0.000 1.849 25 A HA -0.206 4.114 4.320 -0.000 0.000 0.217 25 A C 2.382 179.950 177.584 -0.027 0.000 1.202 25 A CA 2.891 54.911 52.037 -0.029 0.000 0.629 25 A CB -1.669 17.315 19.000 -0.027 0.000 0.834 25 A HN 0.245 nan 8.150 nan 0.000 0.447 26 A N -1.142 121.670 122.820 -0.013 0.000 1.975 26 A HA -0.005 4.315 4.320 -0.000 0.000 0.215 26 A C 1.672 179.259 177.584 0.006 0.000 1.170 26 A CA 1.556 53.588 52.037 -0.008 0.000 0.656 26 A CB -0.323 18.686 19.000 0.014 0.000 0.821 26 A HN 0.469 nan 8.150 nan 0.000 0.449 27 D N 0.252 120.677 120.400 0.043 0.000 2.213 27 D HA 0.079 4.719 4.640 -0.000 0.000 0.205 27 D C 2.187 178.540 176.300 0.089 0.000 0.961 27 D CA 1.124 55.190 54.000 0.110 0.000 0.853 27 D CB -0.460 40.410 40.800 0.117 0.000 0.967 27 D HN 0.359 nan 8.370 nan 0.000 0.496 28 A N 1.794 124.633 122.820 0.033 0.000 1.954 28 A HA -0.305 4.014 4.320 -0.000 0.000 0.222 28 A C 2.170 179.779 177.584 0.041 0.000 1.199 28 A CA 1.970 54.023 52.037 0.025 0.000 0.657 28 A CB -0.676 18.306 19.000 -0.029 0.000 0.823 28 A HN 0.148 nan 8.150 nan 0.000 0.463 29 R N -0.880 119.597 120.500 -0.038 0.000 2.073 29 R HA -0.198 4.142 4.340 -0.000 0.000 0.234 29 R C 1.985 178.336 176.300 0.086 0.000 1.134 29 R CA 2.275 58.339 56.100 -0.060 0.000 0.952 29 R CB -0.605 29.573 30.300 -0.203 0.000 0.850 29 R HN 0.787 nan 8.270 nan 0.000 0.433 30 H N 0.202 119.373 119.070 0.167 0.000 2.299 30 H HA -0.008 4.548 4.556 -0.000 0.000 0.302 30 H C 2.097 177.583 175.328 0.263 0.000 1.078 30 H CA 1.508 57.676 56.048 0.199 0.000 1.323 30 H CB -0.062 29.759 29.762 0.099 0.000 1.381 30 H HN 0.119 nan 8.280 nan 0.000 0.498 31 L N 0.499 121.936 121.223 0.356 0.000 2.549 31 L HA -0.174 4.166 4.340 -0.000 0.000 0.230 31 L C 1.922 179.023 176.870 0.384 0.000 1.162 31 L CA 0.647 55.698 54.840 0.352 0.000 0.834 31 L CB -0.302 41.970 42.059 0.356 0.000 0.947 31 L HN 0.407 nan 8.230 nan 0.000 0.452 32 H N -0.864 118.326 119.070 0.200 0.000 2.502 32 H HA -0.085 4.471 4.556 -0.000 0.000 0.283 32 H C 1.841 177.158 175.328 -0.019 0.000 1.015 32 H CA 1.205 57.298 56.048 0.074 0.000 1.298 32 H CB 0.066 29.800 29.762 -0.046 0.000 1.411 32 H HN 0.323 nan 8.280 nan 0.000 0.556 33 H N -1.220 117.847 119.070 -0.005 0.000 2.563 33 H HA 0.202 4.758 4.556 -0.000 0.000 0.272 33 H C 1.660 176.899 175.328 -0.149 0.000 1.005 33 H CA 0.757 56.750 56.048 -0.093 0.000 1.171 33 H CB 0.358 30.105 29.762 -0.024 0.000 1.351 33 H HN 0.476 nan 8.280 nan 0.000 0.602 34 A N -0.513 122.278 122.820 -0.048 0.000 2.106 34 A HA 0.046 4.366 4.320 -0.000 0.000 0.218 34 A C 1.333 178.721 177.584 -0.327 0.000 1.718 34 A CA -0.009 51.915 52.037 -0.188 0.000 0.768 34 A CB -0.689 18.173 19.000 -0.230 0.000 1.321 34 A HN 0.293 nan 8.150 nan 0.000 0.567 35 Y N 0.954 121.114 120.300 -0.234 0.000 2.403 35 Y HA -0.035 4.514 4.550 -0.000 0.000 0.291 35 Y C 2.468 178.170 175.900 -0.330 0.000 1.143 35 Y CA 0.986 58.906 58.100 -0.299 0.000 1.257 35 Y CB -0.303 38.042 38.460 -0.192 0.000 0.984 35 Y HN 0.388 nan 8.280 nan 0.000 0.550 36 G N -1.378 107.184 108.800 -0.397 0.000 2.777 36 G HA2 -0.106 3.854 3.960 -0.000 0.000 0.211 36 G HA3 -0.106 3.854 3.960 -0.000 0.000 0.211 36 G C -0.089 174.613 174.900 -0.331 0.000 1.149 36 G CA -0.014 44.748 45.100 -0.563 0.000 0.785 36 G HN 0.113 nan 8.290 nan 0.000 0.536 37 D N 0.583 120.816 120.400 -0.278 0.000 2.336 37 D HA 0.165 4.805 4.640 -0.000 0.000 0.249 37 D C 1.182 177.397 176.300 -0.142 0.000 1.213 37 D CA -0.212 53.674 54.000 -0.191 0.000 0.870 37 D CB 0.944 41.636 40.800 -0.180 0.000 1.076 37 D HN 0.218 nan 8.370 nan 0.000 0.483 38 E N 2.222 122.357 120.200 -0.108 0.000 2.153 38 E HA -0.227 4.123 4.350 -0.000 0.000 0.194 38 E C 1.091 177.661 176.600 -0.050 0.000 0.988 38 E CA 0.789 57.142 56.400 -0.079 0.000 0.811 38 E CB 0.352 30.014 29.700 -0.063 0.000 0.746 38 E HN 0.467 nan 8.360 nan 0.000 0.466 39 E N 0.347 120.524 120.200 -0.038 0.000 2.152 39 E HA -0.066 4.284 4.350 -0.000 0.000 0.192 39 E C 0.632 177.308 176.600 0.127 0.000 0.983 39 E CA 0.369 56.784 56.400 0.025 0.000 0.818 39 E CB 0.229 29.932 29.700 0.005 0.000 0.758 39 E HN -0.096 nan 8.360 nan 0.000 0.467 43 W N 0.828 122.250 121.300 0.205 0.000 3.278 43 W HA 0.339 4.998 4.660 -0.000 0.000 0.308 43 W C 0.601 177.294 176.519 0.291 0.000 1.253 43 W CA -0.590 56.879 57.345 0.205 0.000 1.759 43 W CB 0.221 29.773 29.460 0.153 0.000 1.093 43 W HN 0.006 nan 8.180 nan 0.000 0.648 44 W N 2.074 123.481 121.300 0.179 0.000 2.049 44 W HA -0.020 4.640 4.660 0.000 0.000 0.356 44 W C 1.699 178.160 176.519 -0.096 0.000 1.323 44 W CA 0.898 58.268 57.345 0.041 0.000 1.336 44 W CB 1.054 30.485 29.460 -0.049 0.000 1.176 44 W HN -0.195 nan 8.180 nan 0.000 0.623 45 T N -0.334 113.864 114.554 -0.593 0.000 3.072 45 T HA -0.010 4.340 4.350 -0.000 0.000 0.266 45 T C 0.429 174.899 174.700 -0.383 0.000 1.127 45 T CA 0.460 61.964 62.100 -0.994 0.000 1.107 45 T CB 0.031 68.387 68.868 -0.853 0.000 0.910 45 T HN 0.516 nan 8.240 nan 0.000 0.513 46 R N -0.449 119.930 120.500 -0.202 0.000 2.781 46 R HA 0.733 5.073 4.340 -0.000 0.000 0.269 46 R C -3.495 172.498 176.300 -0.511 0.000 1.025 46 R CA -2.260 53.590 56.100 -0.417 0.000 0.914 46 R CB -0.022 30.167 30.300 -0.184 0.000 1.236 46 R HN -0.113 nan 8.270 nan 0.000 0.465 47 P HA 0.127 nan 4.420 nan 0.000 0.272 47 P C -0.604 176.575 177.300 -0.202 0.000 1.240 47 P CA -0.375 62.532 63.100 -0.322 0.000 0.791 47 P CB 0.520 32.093 31.700 -0.213 0.000 0.978 48 A N 1.161 123.890 122.820 -0.151 0.000 2.520 48 A HA 0.118 4.438 4.320 -0.000 0.000 0.235 48 A C 0.302 177.825 177.584 -0.102 0.000 1.065 48 A CA -0.152 51.801 52.037 -0.139 0.000 0.764 48 A CB -0.565 18.357 19.000 -0.131 0.000 1.002 48 A HN 0.649 nan 8.150 nan 0.000 0.502 49 C N 1.730 120.990 119.300 -0.067 0.000 2.644 49 C HA 0.392 4.852 4.460 -0.000 0.000 0.417 49 C C 2.021 177.057 174.990 0.076 0.000 1.304 49 C CA 0.204 59.225 59.018 0.004 0.000 2.035 49 C CB -0.039 27.743 27.740 0.070 0.000 2.673 49 C HN 0.969 nan 8.230 nan 0.000 0.602 50 A N 2.024 124.874 122.820 0.050 0.000 1.968 50 A HA 0.057 4.377 4.320 -0.000 0.000 0.217 50 A C 0.540 178.181 177.584 0.096 0.000 1.169 50 A CA 1.636 53.704 52.037 0.051 0.000 0.638 50 A CB -0.258 18.748 19.000 0.010 0.000 0.812 50 A HN 0.996 nan 8.150 nan 0.000 0.446 51 D N -4.829 115.601 120.400 0.049 0.000 2.602 51 D HA 0.427 5.067 4.640 -0.000 0.000 0.236 51 D C -2.770 173.219 176.300 -0.519 0.000 1.209 51 D CA -1.867 52.033 54.000 -0.166 0.000 0.831 51 D CB 0.435 41.160 40.800 -0.124 0.000 1.478 51 D HN -0.220 nan 8.370 nan 0.000 0.438 52 P HA -0.131 nan 4.420 nan 0.000 0.220 52 P C 1.057 178.176 177.300 -0.302 0.000 1.144 52 P CA 2.134 64.782 63.100 -0.752 0.000 0.800 52 P CB 0.070 31.470 31.700 -0.501 0.000 0.772 53 A N -0.335 122.355 122.820 -0.217 0.000 1.872 53 A HA -0.181 4.139 4.320 -0.000 0.000 0.214 53 A C 2.338 179.875 177.584 -0.079 0.000 1.187 53 A CA 1.264 53.230 52.037 -0.118 0.000 0.614 53 A CB -1.068 17.878 19.000 -0.091 0.000 0.826 53 A HN 0.029 nan 8.150 nan 0.000 0.442 54 E N -0.172 119.986 120.200 -0.070 0.000 2.038 54 E HA -0.158 4.192 4.350 -0.000 0.000 0.195 54 E C 2.205 178.805 176.600 -0.001 0.000 1.000 54 E CA 1.894 58.281 56.400 -0.021 0.000 0.803 54 E CB -0.686 29.009 29.700 -0.009 0.000 0.750 54 E HN 0.561 nan 8.360 nan 0.000 0.448 55 T N 1.344 115.895 114.554 -0.005 0.000 2.653 55 T HA -0.207 4.143 4.350 -0.000 0.000 0.268 55 T C 1.766 176.439 174.700 -0.046 0.000 1.035 55 T CA 1.608 63.703 62.100 -0.009 0.000 1.154 55 T CB -0.218 68.724 68.868 0.123 0.000 0.862 55 T HN 0.264 nan 8.240 nan 0.000 0.441 56 E N 0.911 121.082 120.200 -0.049 0.000 2.058 56 E HA -0.224 4.126 4.350 -0.000 0.000 0.194 56 E C 2.507 179.082 176.600 -0.041 0.000 0.997 56 E CA 1.359 57.728 56.400 -0.052 0.000 0.801 56 E CB -0.061 29.605 29.700 -0.057 0.000 0.746 56 E HN 0.590 nan 8.360 nan 0.000 0.450 57 R N -0.488 120.001 120.500 -0.019 0.000 2.081 57 R HA -0.189 4.151 4.340 -0.000 0.000 0.235 57 R C 2.400 178.700 176.300 0.000 0.000 1.131 57 R CA 1.710 57.805 56.100 -0.009 0.000 0.960 57 R CB -1.113 29.191 30.300 0.007 0.000 0.856 57 R HN 0.219 nan 8.270 nan 0.000 0.436 58 Y N 1.609 121.854 120.300 -0.093 0.000 2.181 58 Y HA -0.112 4.438 4.550 -0.000 0.000 0.288 58 Y C 2.038 177.865 175.900 -0.121 0.000 1.146 58 Y CA 1.642 59.684 58.100 -0.097 0.000 1.164 58 Y CB -0.060 38.328 38.460 -0.119 0.000 0.982 58 Y HN 0.004 nan 8.280 nan 0.000 0.515 59 L N -0.555 120.567 121.223 -0.168 0.000 2.187 59 L HA -0.247 4.093 4.340 -0.000 0.000 0.213 59 L C 2.206 178.961 176.870 -0.192 0.000 1.100 59 L CA 1.774 56.480 54.840 -0.223 0.000 0.765 59 L CB -0.652 41.319 42.059 -0.146 0.000 0.904 59 L HN 0.308 nan 8.230 nan 0.000 0.437 60 T N -1.357 113.107 114.554 -0.149 0.000 2.812 60 T HA -0.118 4.232 4.350 -0.000 0.000 0.264 60 T C 2.077 176.693 174.700 -0.139 0.000 1.042 60 T CA 1.400 63.431 62.100 -0.115 0.000 1.140 60 T CB -0.182 68.640 68.868 -0.076 0.000 0.870 60 T HN 0.449 nan 8.240 nan 0.000 0.445 61 S N 1.213 116.806 115.700 -0.179 0.000 2.368 61 S HA -0.131 4.339 4.470 -0.000 0.000 0.225 61 S C 2.387 176.853 174.600 -0.223 0.000 1.030 61 S CA 0.806 58.900 58.200 -0.176 0.000 0.999 61 S CB -1.200 61.897 63.200 -0.171 0.000 0.844 61 S HN 0.528 nan 8.310 nan 0.000 0.459 62 C N 2.148 121.237 119.300 -0.352 0.000 2.436 62 C HA 0.080 4.540 4.460 -0.000 0.000 0.277 62 C C 3.319 178.209 174.990 -0.166 0.000 1.241 62 C CA 0.756 59.594 59.018 -0.301 0.000 1.721 62 C CB -1.599 25.916 27.740 -0.375 0.000 2.043 62 C HN 0.723 nan 8.230 nan 0.000 0.472 63 A N 0.234 122.968 122.820 -0.143 0.000 1.933 63 A HA 0.033 4.353 4.320 -0.000 0.000 0.218 63 A C 2.333 179.868 177.584 -0.081 0.000 1.175 63 A CA 2.124 54.105 52.037 -0.092 0.000 0.628 63 A CB -0.873 18.082 19.000 -0.075 0.000 0.814 63 A HN 0.610 nan 8.150 nan 0.000 0.444 64 A N 0.298 123.065 122.820 -0.089 0.000 1.883 64 A HA 0.292 4.612 4.320 -0.000 0.000 0.217 64 A C 1.714 179.259 177.584 -0.065 0.000 1.186 64 A CA 1.198 53.194 52.037 -0.070 0.000 0.624 64 A CB -1.428 17.530 19.000 -0.070 0.000 0.822 64 A HN 1.560 nan 8.150 nan 0.000 0.444 65 A N 0.891 123.664 122.820 -0.079 0.000 2.622 65 A HA 0.296 4.616 4.320 -0.000 0.000 0.235 65 A C -1.910 175.639 177.584 -0.059 0.000 1.013 65 A CA -0.077 51.919 52.037 -0.069 0.000 0.765 65 A CB -0.659 18.291 19.000 -0.083 0.000 0.921 65 A HN 0.418 nan 8.150 nan 0.000 0.506 66 P HA 0.186 nan 4.420 nan 0.000 0.261 66 P C 0.891 178.165 177.300 -0.044 0.000 1.203 66 P CA 1.487 64.564 63.100 -0.038 0.000 0.767 66 P CB 0.330 32.014 31.700 -0.027 0.000 0.785 67 G N 2.600 111.372 108.800 -0.047 0.000 2.159 67 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.256 67 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.256 67 G C 0.354 175.202 174.900 -0.087 0.000 0.977 67 G CA 0.003 45.070 45.100 -0.054 0.000 0.652 67 G HN 0.874 nan 8.290 nan 0.000 0.531 68 A N 0.664 123.424 122.820 -0.100 0.000 2.404 68 A HA 0.674 4.994 4.320 -0.000 0.000 0.273 68 A C 0.656 178.094 177.584 -0.244 0.000 1.144 68 A CA -0.026 51.931 52.037 -0.133 0.000 0.806 68 A CB 0.257 19.194 19.000 -0.106 0.000 1.080 68 A HN 0.352 nan 8.150 nan 0.000 0.509 69 R N 3.930 124.199 120.500 -0.384 0.000 2.415 69 R HA 0.354 4.694 4.340 -0.000 0.000 0.292 69 R C -1.302 174.450 176.300 -0.914 0.000 1.295 69 R CA -0.146 55.367 56.100 -0.977 0.000 1.137 69 R CB 0.388 30.051 30.300 -1.062 0.000 1.135 69 R HN 0.700 nan 8.270 nan 0.000 0.560 70 L N 1.512 122.417 121.223 -0.529 0.000 2.322 70 L HA 0.598 4.938 4.340 -0.000 0.000 0.279 70 L C 0.076 176.851 176.870 -0.159 0.000 1.036 70 L CA -0.737 53.998 54.840 -0.175 0.000 0.807 70 L CB 1.419 43.485 42.059 0.012 0.000 1.226 70 L HN 0.199 nan 8.230 nan 0.000 0.433 71 W N 0.476 121.860 121.300 0.139 0.000 2.799 71 W HA 0.441 5.101 4.660 -0.000 0.000 0.349 71 W C -0.521 176.042 176.519 0.073 0.000 1.100 71 W CA -0.491 56.908 57.345 0.090 0.000 1.174 71 W CB 2.458 31.944 29.460 0.043 0.000 1.427 71 W HN 0.330 nan 8.180 nan 0.000 0.547 72 T N 2.825 117.541 114.554 0.270 0.000 2.824 72 T HA 0.498 4.848 4.350 -0.000 0.000 0.280 72 T C -0.115 174.651 174.700 0.110 0.000 0.995 72 T CA -0.496 61.705 62.100 0.168 0.000 1.009 72 T CB 1.162 70.099 68.868 0.115 0.000 0.955 72 T HN 0.074 nan 8.240 nan 0.000 0.452 73 I N 3.765 124.373 120.570 0.063 0.000 2.331 73 I HA 0.394 4.564 4.170 -0.000 0.000 0.292 73 I C 0.436 176.495 176.117 -0.096 0.000 0.998 73 I CA -0.616 60.670 61.300 -0.023 0.000 1.267 73 I CB 0.720 38.694 38.000 -0.043 0.000 1.386 73 I HN 0.347 nan 8.210 nan 0.000 0.476 74 R N 5.729 126.160 120.500 -0.115 0.000 2.439 74 R HA 0.750 5.090 4.340 -0.000 0.000 0.310 74 R C -0.648 175.542 176.300 -0.183 0.000 0.955 74 R CA -0.725 55.289 56.100 -0.145 0.000 0.853 74 R CB 1.810 32.058 30.300 -0.087 0.000 1.171 74 R HN 0.667 nan 8.270 nan 0.000 0.449 75 A N 4.211 126.884 122.820 -0.245 0.000 2.271 75 A HA 0.446 4.766 4.320 -0.000 0.000 0.288 75 A C -1.609 175.897 177.584 -0.130 0.000 1.094 75 A CA -1.597 50.288 52.037 -0.254 0.000 0.828 75 A CB 0.259 19.036 19.000 -0.371 0.000 1.091 75 A HN 0.441 nan 8.150 nan 0.000 0.493 76 P HA -0.209 nan 4.420 nan 0.000 0.215 76 P C 0.495 177.769 177.300 -0.042 0.000 1.163 76 P CA 1.905 64.982 63.100 -0.039 0.000 0.894 76 P CB -0.208 31.487 31.700 -0.008 0.000 0.791 77 D N -1.637 118.737 120.400 -0.044 0.000 2.411 77 D HA -0.010 4.630 4.640 -0.000 0.000 0.226 77 D C 1.274 177.538 176.300 -0.059 0.000 0.988 77 D CA 1.122 55.096 54.000 -0.043 0.000 0.938 77 D CB -1.305 39.471 40.800 -0.040 0.000 0.883 77 D HN 0.328 nan 8.370 nan 0.000 0.525 78 G N -0.934 107.819 108.800 -0.078 0.000 2.137 78 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.237 78 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.237 78 G C 0.232 175.052 174.900 -0.134 0.000 1.002 78 G CA 0.333 45.379 45.100 -0.089 0.000 0.702 78 G HN 0.508 nan 8.290 nan 0.000 0.515 79 T N -0.635 113.825 114.554 -0.158 0.000 2.927 79 T HA 0.573 4.923 4.350 -0.000 0.000 0.281 79 T C 0.351 174.902 174.700 -0.249 0.000 0.998 79 T CA -0.370 61.612 62.100 -0.197 0.000 1.019 79 T CB 2.649 71.419 68.868 -0.163 0.000 1.061 79 T HN 0.511 nan 8.240 nan 0.000 0.518 80 V N 4.056 123.805 119.914 -0.276 0.000 2.235 80 V HA 0.195 4.315 4.120 -0.000 0.000 0.266 80 V C -1.384 174.629 176.094 -0.135 0.000 1.055 80 V CA -1.521 60.639 62.300 -0.234 0.000 0.844 80 V CB 0.646 32.279 31.823 -0.315 0.000 1.097 80 V HN 0.728 nan 8.190 nan 0.000 0.453 81 P HA -0.078 nan 4.420 nan 0.000 0.217 81 P C 0.802 178.121 177.300 0.031 0.000 1.151 81 P CA 1.796 64.846 63.100 -0.084 0.000 0.849 81 P CB 0.509 32.055 31.700 -0.257 0.000 0.787 85 G N -0.429 108.651 108.800 0.466 0.000 2.348 85 G HA2 0.603 4.563 3.960 -0.000 0.000 0.296 85 G HA3 0.603 4.563 3.960 -0.000 0.000 0.296 85 G C -2.087 173.019 174.900 0.345 0.000 1.258 85 G CA -0.572 44.841 45.100 0.521 0.000 0.868 85 G HN 1.092 nan 8.290 nan 0.000 0.488 86 L N 0.464 121.835 121.223 0.248 0.000 2.307 86 L HA 0.593 4.933 4.340 -0.000 0.000 0.284 86 L C -0.182 176.701 176.870 0.023 0.000 1.023 86 L CA -0.591 54.327 54.840 0.130 0.000 0.810 86 L CB 1.626 43.763 42.059 0.129 0.000 1.231 86 L HN 0.400 nan 8.230 nan 0.000 0.423 87 L N 2.347 123.561 121.223 -0.016 0.000 2.417 87 L HA 0.527 4.867 4.340 -0.000 0.000 0.268 87 L C 0.824 177.645 176.870 -0.082 0.000 1.158 87 L CA 0.250 55.048 54.840 -0.070 0.000 0.819 87 L CB 0.606 42.581 42.059 -0.141 0.000 1.112 87 L HN 0.633 nan 8.230 nan 0.000 0.458 88 G N -0.284 108.464 108.800 -0.087 0.000 2.371 88 G HA2 0.511 4.471 3.960 -0.000 0.000 0.326 88 G HA3 0.511 4.471 3.960 -0.000 0.000 0.326 88 G C 0.194 175.047 174.900 -0.079 0.000 1.127 88 G CA -0.146 44.908 45.100 -0.077 0.000 0.885 88 G HN 0.968 nan 8.290 nan 0.000 0.477 89 G N 0.416 109.179 108.800 -0.061 0.000 2.520 89 G HA2 0.099 4.059 3.960 -0.000 0.000 0.264 89 G HA3 0.099 4.059 3.960 -0.000 0.000 0.264 89 G C 0.542 175.403 174.900 -0.065 0.000 1.140 89 G CA 0.839 45.909 45.100 -0.050 0.000 1.012 89 G HN 1.847 nan 8.290 nan 0.000 0.511 90 T N -4.311 110.212 114.554 -0.052 0.000 3.051 90 T HA 0.319 4.669 4.350 -0.000 0.000 0.254 90 T C 0.978 175.690 174.700 0.019 0.000 0.916 90 T CA 1.423 63.494 62.100 -0.049 0.000 0.894 90 T CB 0.571 69.374 68.868 -0.108 0.000 1.251 90 T HN 0.637 nan 8.240 nan 0.000 0.517 91 D N 0.017 120.425 120.400 0.013 0.000 3.732 91 D HA -0.175 4.465 4.640 -0.000 0.000 0.208 91 D C 0.109 176.430 176.300 0.035 0.000 1.153 91 D CA 1.675 55.691 54.000 0.027 0.000 2.311 91 D CB -1.186 39.639 40.800 0.042 0.000 1.212 91 D HN 0.524 nan 8.370 nan 0.000 0.459 92 V N 3.530 123.480 119.914 0.059 0.000 2.333 92 V HA 0.365 4.485 4.120 -0.000 0.000 0.274 92 V C -2.222 173.909 176.094 0.061 0.000 1.028 92 V CA -1.372 60.970 62.300 0.070 0.000 0.851 92 V CB 1.390 33.275 31.823 0.103 0.000 1.000 92 V HN -0.033 nan 8.190 nan 0.000 0.456 93 P HA -0.066 nan 4.420 nan 0.000 0.251 93 P C 0.441 177.758 177.300 0.027 0.000 1.116 93 P CA 1.028 64.147 63.100 0.032 0.000 0.776 93 P CB -0.225 31.504 31.700 0.048 0.000 0.701 94 G N 2.392 111.172 108.800 -0.033 0.000 2.588 94 G HA2 0.538 4.498 3.960 -0.000 0.000 0.281 94 G HA3 0.538 4.498 3.960 -0.000 0.000 0.281 94 G C -1.169 173.724 174.900 -0.011 0.000 1.236 94 G CA -0.328 44.713 45.100 -0.098 0.000 0.969 94 G HN 0.469 nan 8.290 nan 0.000 0.504 95 L N -0.420 120.787 121.223 -0.028 0.000 2.526 95 L HA 0.602 4.942 4.340 -0.000 0.000 0.263 95 L C -0.136 176.731 176.870 -0.004 0.000 0.943 95 L CA -0.220 54.675 54.840 0.092 0.000 0.859 95 L CB 2.526 44.724 42.059 0.231 0.000 1.313 95 L HN 0.814 nan 8.230 nan 0.000 0.406 96 T N -0.068 114.559 114.554 0.122 0.000 2.865 96 T HA 0.894 5.244 4.350 -0.000 0.000 0.294 96 T C -1.496 173.425 174.700 0.369 0.000 1.119 96 T CA -0.685 61.443 62.100 0.047 0.000 1.007 96 T CB 1.969 70.938 68.868 0.169 0.000 1.225 96 T HN 0.747 nan 8.240 nan 0.000 0.515 97 W N 0.366 121.851 121.300 0.309 0.000 3.370 97 W HA 0.675 5.335 4.660 -0.000 0.000 0.304 97 W C -2.852 173.814 176.519 0.245 0.000 1.161 97 W CA -1.462 56.029 57.345 0.244 0.000 1.132 97 W CB 0.255 29.815 29.460 0.168 0.000 1.377 97 W HN 0.942 nan 8.180 nan 0.000 0.568 98 L N 2.126 123.592 121.223 0.404 0.000 2.703 98 L HA 0.742 5.082 4.340 -0.000 0.000 0.257 98 L C -1.929 175.054 176.870 0.188 0.000 0.923 98 L CA -0.759 54.198 54.840 0.195 0.000 0.936 98 L CB 1.262 43.157 42.059 -0.273 0.000 1.482 98 L HN 0.734 nan 8.230 nan 0.000 0.432 99 L N 2.458 123.867 121.223 0.310 0.000 2.279 99 L HA 0.690 5.030 4.340 -0.000 0.000 0.262 99 L C -0.253 176.772 176.870 0.258 0.000 1.019 99 L CA -1.111 53.919 54.840 0.317 0.000 0.823 99 L CB 2.062 44.411 42.059 0.483 0.000 1.358 99 L HN 0.739 nan 8.230 nan 0.000 0.432 100 R N 0.028 120.585 120.500 0.095 0.000 2.459 100 R HA 0.411 4.751 4.340 -0.000 0.000 0.281 100 R C 0.578 176.647 176.300 -0.384 0.000 1.050 100 R CA -0.771 55.277 56.100 -0.086 0.000 1.055 100 R CB 1.132 31.411 30.300 -0.035 0.000 1.045 100 R HN 0.501 nan 8.270 nan 0.000 0.495 101 R N 1.201 121.251 120.500 -0.749 0.000 2.112 101 R HA -0.216 4.124 4.340 -0.000 0.000 0.242 101 R C 0.960 176.879 176.300 -0.635 0.000 1.137 101 R CA 2.614 57.915 56.100 -1.332 0.000 0.944 101 R CB -0.546 29.196 30.300 -0.929 0.000 0.857 101 R HN 0.780 nan 8.270 nan 0.000 0.435 102 D N -0.416 119.809 120.400 -0.292 0.000 2.322 102 D HA -0.114 4.526 4.640 -0.000 0.000 0.210 102 D C 1.008 177.339 176.300 0.052 0.000 0.983 102 D CA 1.113 55.059 54.000 -0.089 0.000 0.902 102 D CB -0.077 40.683 40.800 -0.067 0.000 0.905 102 D HN 0.056 nan 8.370 nan 0.000 0.483 103 S N -0.716 115.035 115.700 0.086 0.000 2.568 103 S HA 0.103 4.573 4.470 -0.000 0.000 0.232 103 S C -0.063 174.872 174.600 0.558 0.000 0.975 103 S CA -0.690 57.713 58.200 0.337 0.000 0.949 103 S CB 0.245 63.632 63.200 0.312 0.000 0.829 103 S HN 0.202 nan 8.310 nan 0.000 0.479 104 W N 1.300 122.728 121.300 0.213 0.000 2.086 104 W HA 0.474 5.134 4.660 -0.000 0.000 0.355 104 W C 1.450 177.975 176.519 0.011 0.000 1.313 104 W CA -0.182 57.236 57.345 0.122 0.000 1.358 104 W CB -0.614 28.894 29.460 0.079 0.000 1.166 104 W HN 0.292 nan 8.180 nan 0.000 0.630 105 G N 0.731 109.619 108.800 0.145 0.000 2.233 105 G HA2 -0.365 3.595 3.960 -0.000 0.000 0.270 105 G HA3 -0.365 3.595 3.960 -0.000 0.000 0.270 105 G C 0.396 175.111 174.900 -0.310 0.000 1.011 105 G CA 0.970 46.014 45.100 -0.093 0.000 0.762 105 G HN 0.740 nan 8.290 nan 0.000 0.511 106 H N -1.060 117.867 119.070 -0.238 0.000 2.672 106 H HA 0.419 4.975 4.556 -0.000 0.000 0.277 106 H C 1.968 177.002 175.328 -0.490 0.000 1.074 106 H CA 0.610 56.358 56.048 -0.500 0.000 1.173 106 H CB 0.682 29.811 29.762 -1.056 0.000 1.558 106 H HN 0.992 nan 8.280 nan 0.000 0.539 107 G N 0.349 109.040 108.800 -0.181 0.000 2.168 107 G HA2 -0.407 3.553 3.960 -0.000 0.000 0.257 107 G HA3 -0.407 3.553 3.960 -0.000 0.000 0.257 107 G C 0.437 175.329 174.900 -0.013 0.000 0.997 107 G CA 0.810 45.849 45.100 -0.103 0.000 0.708 107 G HN 0.362 nan 8.290 nan 0.000 0.520 108 Y N 0.097 120.418 120.300 0.034 0.000 2.092 108 Y HA 0.176 4.726 4.550 -0.000 0.000 0.282 108 Y C 3.179 179.042 175.900 -0.061 0.000 1.126 108 Y CA 1.520 59.624 58.100 0.008 0.000 1.111 108 Y CB -1.352 37.142 38.460 0.057 0.000 0.987 108 Y HN 0.364 nan 8.280 nan 0.000 0.489 109 A N -0.125 122.758 122.820 0.104 0.000 1.896 109 A HA -0.289 4.030 4.320 -0.000 0.000 0.220 109 A C 2.326 179.713 177.584 -0.329 0.000 1.206 109 A CA 2.990 54.939 52.037 -0.148 0.000 0.647 109 A CB -1.442 17.435 19.000 -0.206 0.000 0.828 109 A HN 0.499 nan 8.150 nan 0.000 0.455 110 T N -0.887 113.517 114.554 -0.250 0.000 2.788 110 T HA -0.135 4.215 4.350 -0.000 0.000 0.268 110 T C 1.841 176.436 174.700 -0.175 0.000 1.044 110 T CA 1.598 63.544 62.100 -0.256 0.000 1.139 110 T CB -0.205 68.560 68.868 -0.171 0.000 0.867 110 T HN 0.761 nan 8.240 nan 0.000 0.454 111 E N 0.917 121.065 120.200 -0.088 0.000 2.072 111 E HA -0.038 4.312 4.350 -0.000 0.000 0.190 111 E C 2.302 178.856 176.600 -0.076 0.000 0.982 111 E CA 0.915 57.285 56.400 -0.050 0.000 0.803 111 E CB -0.218 29.498 29.700 0.026 0.000 0.755 111 E HN 0.457 nan 8.360 nan 0.000 0.453 112 A N 1.488 124.261 122.820 -0.078 0.000 1.832 112 A HA -0.043 4.277 4.320 -0.000 0.000 0.214 112 A C 2.531 180.041 177.584 -0.124 0.000 1.200 112 A CA 1.858 53.841 52.037 -0.089 0.000 0.610 112 A CB -1.301 17.677 19.000 -0.037 0.000 0.842 112 A HN 0.420 nan 8.150 nan 0.000 0.444 113 A N -0.118 122.587 122.820 -0.192 0.000 1.940 113 A HA -0.050 4.270 4.320 -0.000 0.000 0.221 113 A C 2.511 180.012 177.584 -0.139 0.000 1.190 113 A CA 2.908 54.816 52.037 -0.214 0.000 0.647 113 A CB -1.218 17.405 19.000 -0.629 0.000 0.821 113 A HN 1.275 nan 8.150 nan 0.000 0.457 114 A N -0.523 122.206 122.820 -0.152 0.000 1.902 114 A HA 0.145 4.465 4.320 -0.000 0.000 0.217 114 A C 2.526 180.061 177.584 -0.081 0.000 1.181 114 A CA 2.248 54.225 52.037 -0.099 0.000 0.623 114 A CB -1.037 17.907 19.000 -0.093 0.000 0.818 114 A HN 1.181 nan 8.150 nan 0.000 0.443 115 A N -0.461 122.293 122.820 -0.110 0.000 1.877 115 A HA -0.023 4.297 4.320 -0.000 0.000 0.216 115 A C 2.243 179.732 177.584 -0.157 0.000 1.186 115 A CA 1.893 53.846 52.037 -0.141 0.000 0.620 115 A CB -1.060 17.819 19.000 -0.201 0.000 0.822 115 A HN 0.427 nan 8.150 nan 0.000 0.443 116 V N -0.435 119.371 119.914 -0.181 0.000 2.287 116 V HA -0.244 3.876 4.120 -0.000 0.000 0.248 116 V C 2.554 178.662 176.094 0.023 0.000 1.053 116 V CA 2.080 64.293 62.300 -0.145 0.000 1.027 116 V CB -0.923 30.894 31.823 -0.011 0.000 0.646 116 V HN 0.359 nan 8.190 nan 0.000 0.447 117 V N 0.861 120.792 119.914 0.029 0.000 2.358 117 V HA -0.152 3.968 4.120 -0.000 0.000 0.246 117 V C 2.630 178.742 176.094 0.029 0.000 1.047 117 V CA 2.163 64.491 62.300 0.048 0.000 1.035 117 V CB -1.307 30.540 31.823 0.041 0.000 0.658 117 V HN 0.619 nan 8.190 nan 0.000 0.452 118 G N -0.994 107.813 108.800 0.012 0.000 2.422 118 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.218 118 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.218 118 G C 1.440 176.360 174.900 0.033 0.000 1.146 118 G CA 1.245 46.352 45.100 0.012 0.000 0.769 118 G HN 0.670 nan 8.290 nan 0.000 0.547 119 H N 1.078 120.113 119.070 -0.058 0.000 2.326 119 H HA 0.201 4.757 4.556 -0.000 0.000 0.301 119 H C 2.669 178.003 175.328 0.009 0.000 1.081 119 H CA 1.848 57.869 56.048 -0.045 0.000 1.334 119 H CB -0.413 29.274 29.762 -0.124 0.000 1.385 119 H HN 0.242 nan 8.280 nan 0.000 0.504 120 A N 0.632 123.416 122.820 -0.061 0.000 1.892 120 A HA -0.162 4.158 4.320 -0.000 0.000 0.218 120 A C 2.186 179.722 177.584 -0.080 0.000 1.188 120 A CA 1.953 53.951 52.037 -0.065 0.000 0.631 120 A CB -0.734 18.302 19.000 0.059 0.000 0.822 120 A HN 0.430 nan 8.150 nan 0.000 0.447 121 L N -0.804 120.394 121.223 -0.042 0.000 2.209 121 L HA 0.131 4.471 4.340 -0.000 0.000 0.207 121 L C 1.755 178.598 176.870 -0.045 0.000 1.094 121 L CA 1.187 56.010 54.840 -0.028 0.000 0.790 121 L CB -1.307 40.750 42.059 -0.004 0.000 0.932 121 L HN 0.520 nan 8.230 nan 0.000 0.447 122 E N 0.301 120.466 120.200 -0.059 0.000 4.191 122 E HA -0.101 4.249 4.350 -0.000 0.000 0.576 122 E C 0.036 176.587 176.600 -0.082 0.000 0.354 122 E CA 0.383 56.755 56.400 -0.048 0.000 3.711 122 E CB 0.150 29.839 29.700 -0.017 0.000 2.371 122 E HN 0.304 nan 8.360 nan 0.000 0.331 123 D N -0.418 119.940 120.400 -0.069 0.000 2.745 123 D HA 0.083 4.723 4.640 -0.000 0.000 0.229 123 D C 0.401 176.591 176.300 -0.184 0.000 1.088 123 D CA 0.199 54.162 54.000 -0.062 0.000 1.054 123 D CB -0.001 40.810 40.800 0.018 0.000 1.132 123 D HN 0.414 nan 8.370 nan 0.000 0.464 124 G N -0.851 107.809 108.800 -0.233 0.000 2.801 124 G HA2 0.393 4.353 3.960 -0.000 0.000 0.213 124 G HA3 0.393 4.353 3.960 -0.000 0.000 0.213 124 G C 0.971 175.809 174.900 -0.103 0.000 1.052 124 G CA -0.146 44.774 45.100 -0.299 0.000 0.868 124 G HN 0.782 nan 8.290 nan 0.000 0.589 125 G N 0.227 108.987 108.800 -0.067 0.000 2.291 125 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.271 125 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.271 125 G C -0.261 174.629 174.900 -0.016 0.000 1.099 125 G CA 0.296 45.380 45.100 -0.026 0.000 0.919 125 G HN 0.641 nan 8.290 nan 0.000 0.496 126 L N -1.258 119.954 121.223 -0.018 0.000 2.472 126 L HA 0.463 4.803 4.340 -0.000 0.000 0.260 126 L C 0.474 177.345 176.870 0.002 0.000 0.963 126 L CA -0.884 53.955 54.840 -0.001 0.000 0.829 126 L CB 1.993 44.056 42.059 0.006 0.000 1.348 126 L HN 0.119 nan 8.230 nan 0.000 0.408 127 D N 0.295 120.702 120.400 0.011 0.000 2.327 127 D HA 0.075 4.715 4.640 -0.000 0.000 0.205 127 D C 0.225 176.537 176.300 0.020 0.000 0.989 127 D CA 0.493 54.501 54.000 0.013 0.000 0.873 127 D CB 0.597 41.405 40.800 0.014 0.000 0.955 127 D HN 0.403 nan 8.370 nan 0.000 0.515 128 R N -0.957 119.561 120.500 0.029 0.000 2.733 128 R HA 0.572 4.912 4.340 -0.000 0.000 0.272 128 R C -1.844 174.489 176.300 0.055 0.000 1.029 128 R CA -0.852 55.273 56.100 0.041 0.000 0.888 128 R CB 0.994 31.321 30.300 0.045 0.000 1.251 128 R HN -0.122 nan 8.270 nan 0.000 0.464 129 V N -2.129 117.828 119.914 0.071 0.000 3.087 129 V HA 0.632 4.752 4.120 -0.000 0.000 0.306 129 V C -0.601 175.565 176.094 0.121 0.000 1.187 129 V CA -1.029 61.326 62.300 0.092 0.000 0.999 129 V CB 1.996 33.877 31.823 0.097 0.000 1.049 129 V HN 0.903 nan 8.190 nan 0.000 0.431 130 E N 0.832 121.120 120.200 0.146 0.000 2.355 130 E HA 0.909 5.259 4.350 -0.000 0.000 0.261 130 E C -0.851 175.877 176.600 0.213 0.000 0.943 130 E CA -0.993 55.534 56.400 0.212 0.000 0.806 130 E CB 2.398 32.293 29.700 0.325 0.000 1.286 130 E HN 1.238 nan 8.360 nan 0.000 0.424 131 A N 1.514 124.518 122.820 0.306 0.000 2.513 131 A HA 0.348 4.668 4.320 -0.000 0.000 0.285 131 A C -2.106 175.709 177.584 0.384 0.000 1.047 131 A CA -0.741 51.438 52.037 0.237 0.000 0.864 131 A CB 0.362 19.500 19.000 0.231 0.000 1.373 131 A HN 0.399 nan 8.150 nan 0.000 0.403 132 W N 2.320 123.595 121.300 -0.042 0.000 2.338 132 W HA 0.704 5.364 4.660 -0.000 0.000 0.307 132 W C -0.233 176.249 176.519 -0.062 0.000 1.167 132 W CA -1.101 56.227 57.345 -0.028 0.000 1.208 132 W CB 0.532 29.988 29.460 -0.008 0.000 1.228 132 W HN 0.440 nan 8.180 nan 0.000 0.499 133 I N 1.747 122.412 120.570 0.158 0.000 2.582 133 I HA 0.149 4.319 4.170 -0.000 0.000 0.292 133 I C 0.335 176.479 176.117 0.046 0.000 1.066 133 I CA -1.230 60.094 61.300 0.041 0.000 1.053 133 I CB 2.276 40.266 38.000 -0.018 0.000 1.241 133 I HN 0.282 nan 8.210 nan 0.000 0.421 134 E N 2.831 123.054 120.200 0.039 0.000 2.418 134 E HA 0.126 4.476 4.350 -0.000 0.000 0.261 134 E C 0.904 177.485 176.600 -0.032 0.000 1.070 134 E CA 0.344 56.797 56.400 0.087 0.000 0.931 134 E CB 1.184 30.992 29.700 0.181 0.000 0.954 134 E HN 0.745 nan 8.360 nan 0.000 0.439 135 A N 3.227 126.070 122.820 0.037 0.000 1.908 135 A HA -0.167 4.153 4.320 -0.000 0.000 0.218 135 A C 1.920 179.473 177.584 -0.050 0.000 1.181 135 A CA 1.937 53.975 52.037 0.001 0.000 0.627 135 A CB -0.797 18.232 19.000 0.049 0.000 0.818 135 A HN 0.762 nan 8.150 nan 0.000 0.445 136 G N -0.940 107.853 108.800 -0.013 0.000 2.650 136 G HA2 -0.098 3.862 3.960 -0.000 0.000 0.214 136 G HA3 -0.098 3.862 3.960 -0.000 0.000 0.214 136 G C 0.761 175.359 174.900 -0.503 0.000 1.136 136 G CA 0.355 45.444 45.100 -0.019 0.000 0.789 136 G HN 0.442 nan 8.290 nan 0.000 0.536 137 N N 1.262 119.360 118.700 -1.003 0.000 2.744 137 N HA 0.064 4.804 4.740 -0.000 0.000 0.290 137 N C 1.673 176.855 175.510 -0.546 0.000 1.206 137 N CA -0.245 52.038 53.050 -1.279 0.000 1.119 137 N CB 0.033 37.811 38.487 -1.182 0.000 1.449 137 N HN 0.138 nan 8.380 nan 0.000 0.514 138 R N 1.312 121.602 120.500 -0.351 0.000 2.083 138 R HA -0.093 4.247 4.340 -0.000 0.000 0.237 138 R C 1.702 177.903 176.300 -0.165 0.000 1.137 138 R CA 0.914 56.906 56.100 -0.180 0.000 0.951 138 R CB -0.164 30.079 30.300 -0.096 0.000 0.851 138 R HN 0.523 nan 8.270 nan 0.000 0.434 139 R N 0.155 120.536 120.500 -0.199 0.000 2.094 139 R HA -0.109 4.231 4.340 -0.000 0.000 0.239 139 R C 2.476 178.719 176.300 -0.095 0.000 1.137 139 R CA 1.915 57.908 56.100 -0.178 0.000 0.943 139 R CB -0.287 29.848 30.300 -0.274 0.000 0.850 139 R HN 0.148 nan 8.270 nan 0.000 0.433 140 S N 0.940 116.588 115.700 -0.087 0.000 2.348 140 S HA -0.093 4.377 4.470 -0.000 0.000 0.221 140 S C 2.019 176.702 174.600 0.138 0.000 1.033 140 S CA 1.067 59.343 58.200 0.127 0.000 1.010 140 S CB -0.210 62.985 63.200 -0.009 0.000 0.891 140 S HN 0.210 nan 8.310 nan 0.000 0.442 141 L N 1.158 122.379 121.223 -0.004 0.000 2.043 141 L HA -0.212 4.128 4.340 -0.000 0.000 0.212 141 L C 2.740 179.616 176.870 0.010 0.000 1.075 141 L CA 1.342 56.184 54.840 0.005 0.000 0.752 141 L CB -0.706 41.320 42.059 -0.055 0.000 0.891 141 L HN 0.321 nan 8.230 nan 0.000 0.432 142 A N -0.345 122.462 122.820 -0.023 0.000 1.902 142 A HA -0.146 4.174 4.320 -0.000 0.000 0.217 142 A C 2.338 179.900 177.584 -0.038 0.000 1.181 142 A CA 1.896 53.911 52.037 -0.038 0.000 0.623 142 A CB -0.824 18.140 19.000 -0.060 0.000 0.818 142 A HN 0.202 nan 8.150 nan 0.000 0.443 143 V N -0.109 119.786 119.914 -0.031 0.000 2.295 143 V HA -0.241 3.879 4.120 -0.000 0.000 0.246 143 V C 3.062 179.098 176.094 -0.098 0.000 1.049 143 V CA 1.912 64.143 62.300 -0.115 0.000 1.024 143 V CB -1.367 30.326 31.823 -0.217 0.000 0.648 143 V HN 0.612 nan 8.190 nan 0.000 0.447 144 A N 0.084 122.935 122.820 0.053 0.000 1.940 144 A HA -0.173 4.147 4.320 -0.000 0.000 0.219 144 A C 2.416 180.019 177.584 0.032 0.000 1.176 144 A CA 2.326 54.428 52.037 0.108 0.000 0.631 144 A CB -0.779 18.352 19.000 0.218 0.000 0.814 144 A HN 0.590 nan 8.150 nan 0.000 0.446 145 A N -0.537 122.289 122.820 0.010 0.000 1.873 145 A HA -0.132 4.188 4.320 -0.000 0.000 0.215 145 A C 2.237 179.805 177.584 -0.027 0.000 1.186 145 A CA 1.540 53.572 52.037 -0.008 0.000 0.616 145 A CB -0.465 18.524 19.000 -0.018 0.000 0.823 145 A HN 0.517 nan 8.150 nan 0.000 0.442 146 R N -0.687 119.784 120.500 -0.048 0.000 2.105 146 R HA -0.100 4.239 4.340 -0.000 0.000 0.239 146 R C 1.927 178.190 176.300 -0.062 0.000 1.135 146 R CA 1.519 57.583 56.100 -0.060 0.000 0.967 146 R CB -0.407 29.843 30.300 -0.082 0.000 0.861 146 R HN 0.396 nan 8.270 nan 0.000 0.442 147 V N -0.978 118.892 119.914 -0.074 0.000 2.667 147 V HA -0.012 4.108 4.120 -0.000 0.000 0.252 147 V C 1.418 177.495 176.094 -0.029 0.000 1.065 147 V CA 1.651 63.911 62.300 -0.068 0.000 1.083 147 V CB 0.008 31.775 31.823 -0.093 0.000 0.692 147 V HN 0.726 nan 8.190 nan 0.000 0.468 148 G N -0.409 108.383 108.800 -0.013 0.000 2.148 148 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.157 148 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.157 148 G C -0.109 174.801 174.900 0.018 0.000 1.012 148 G CA -0.397 44.703 45.100 -0.001 0.000 0.677 148 G HN 0.351 nan 8.290 nan 0.000 0.506 149 L N 2.467 123.710 121.223 0.033 0.000 2.276 149 L HA 0.578 4.918 4.340 -0.000 0.000 0.286 149 L C 0.866 177.761 176.870 0.041 0.000 1.061 149 L CA 0.025 54.899 54.840 0.056 0.000 0.807 149 L CB 1.288 43.408 42.059 0.102 0.000 1.177 149 L HN 0.365 nan 8.230 nan 0.000 0.429 150 T N -0.921 113.652 114.554 0.033 0.000 2.855 150 T HA 0.305 4.655 4.350 -0.000 0.000 0.281 150 T C -0.200 174.509 174.700 0.015 0.000 1.007 150 T CA -0.904 61.206 62.100 0.017 0.000 1.009 150 T CB 2.019 70.891 68.868 0.007 0.000 0.983 150 T HN 0.559 nan 8.240 nan 0.000 0.455 151 E N 0.583 120.784 120.200 0.001 0.000 2.534 151 E HA -0.011 4.339 4.350 -0.000 0.000 0.264 151 E C 0.525 177.117 176.600 -0.013 0.000 0.981 151 E CA 0.116 56.510 56.400 -0.011 0.000 0.948 151 E CB 0.441 30.124 29.700 -0.028 0.000 0.934 151 E HN 0.633 nan 8.360 nan 0.000 0.459 152 R N 1.361 121.847 120.500 -0.023 0.000 2.573 152 R HA 0.376 4.716 4.340 -0.000 0.000 0.224 152 R C -0.871 175.402 176.300 -0.046 0.000 0.904 152 R CA 0.691 56.776 56.100 -0.025 0.000 0.995 152 R CB 1.273 31.566 30.300 -0.012 0.000 1.430 152 R HN 0.486 nan 8.270 nan 0.000 0.631 153 A N -0.499 122.277 122.820 -0.074 0.000 2.438 153 A HA 0.739 5.059 4.320 -0.000 0.000 0.301 153 A C -1.606 175.905 177.584 -0.122 0.000 1.101 153 A CA -0.848 51.134 52.037 -0.092 0.000 0.621 153 A CB 0.993 19.925 19.000 -0.114 0.000 1.350 153 A HN -0.029 nan 8.150 nan 0.000 0.496 154 R N -0.767 119.659 120.500 -0.123 0.000 2.698 154 R HA 0.741 5.081 4.340 -0.000 0.000 0.275 154 R C -1.692 174.518 176.300 -0.149 0.000 1.001 154 R CA -0.470 55.554 56.100 -0.127 0.000 0.896 154 R CB 1.565 31.826 30.300 -0.065 0.000 1.218 154 R HN 1.133 nan 8.270 nan 0.000 0.462 155 L N -1.790 119.328 121.223 -0.175 0.000 2.479 155 L HA 0.946 5.286 4.340 -0.000 0.000 0.255 155 L C -0.821 175.963 176.870 -0.144 0.000 1.026 155 L CA -1.157 53.584 54.840 -0.166 0.000 0.842 155 L CB 1.971 43.878 42.059 -0.253 0.000 1.444 155 L HN 0.631 nan 8.230 nan 0.000 0.409 156 A N 0.786 123.535 122.820 -0.119 0.000 2.305 156 A HA 0.893 5.213 4.320 -0.000 0.000 0.322 156 A C -0.639 176.840 177.584 -0.176 0.000 1.187 156 A CA -0.392 51.554 52.037 -0.152 0.000 0.825 156 A CB 1.100 20.047 19.000 -0.089 0.000 1.164 156 A HN 0.780 nan 8.150 nan 0.000 0.498 157 Q N 0.475 120.052 119.800 -0.371 0.000 2.605 157 Q HA 0.464 4.804 4.340 -0.000 0.000 0.296 157 Q C -1.537 174.256 176.000 -0.346 0.000 1.056 157 Q CA -0.819 54.800 55.803 -0.306 0.000 0.778 157 Q CB 2.514 31.084 28.738 -0.280 0.000 1.497 157 Q HN 0.863 nan 8.270 nan 0.000 0.443 158 H N 0.418 119.386 119.070 -0.169 0.000 2.966 158 H HA 0.299 4.855 4.556 0.000 0.000 0.347 158 H C -1.718 173.703 175.328 0.155 0.000 1.048 158 H CA -0.406 55.607 56.048 -0.058 0.000 1.295 158 H CB 1.002 30.758 29.762 -0.011 0.000 1.744 158 H HN 0.529 nan 8.280 nan 0.000 0.513 159 Y N 5.611 125.658 120.300 -0.421 0.000 2.341 159 Y HA 0.227 4.777 4.550 -0.000 0.000 0.340 159 Y C -1.615 173.943 175.900 -0.570 0.000 0.997 159 Y CA -2.933 54.969 58.100 -0.329 0.000 1.149 159 Y CB 0.986 39.221 38.460 -0.374 0.000 1.171 159 Y HN 0.535 nan 8.280 nan 0.000 0.494 160 P HA -0.231 nan 4.420 nan 0.000 0.217 160 P C 1.003 178.358 177.300 0.093 0.000 1.148 160 P CA 2.174 65.355 63.100 0.135 0.000 0.834 160 P CB 0.051 31.866 31.700 0.191 0.000 0.783 161 H N -2.755 116.341 119.070 0.043 0.000 2.502 161 H HA 0.145 4.701 4.556 -0.000 0.000 0.283 161 H C 0.887 176.229 175.328 0.023 0.000 1.015 161 H CA 0.151 56.221 56.048 0.037 0.000 1.298 161 H CB -0.384 29.397 29.762 0.031 0.000 1.411 161 H HN -0.063 nan 8.280 nan 0.000 0.556 162 R N 1.571 121.788 120.500 -0.472 0.000 2.531 162 R HA 0.095 4.435 4.340 -0.000 0.000 0.273 162 R C -1.522 174.722 176.300 -0.093 0.000 1.070 162 R CA -1.367 54.541 56.100 -0.319 0.000 1.112 162 R CB 0.464 30.500 30.300 -0.440 0.000 1.049 162 R HN 0.281 nan 8.270 nan 0.000 0.508 163 P HA -0.025 nan 4.420 nan 0.000 0.218 163 P C 0.399 177.803 177.300 0.174 0.000 1.152 163 P CA 0.929 64.082 63.100 0.088 0.000 0.826 163 P CB 0.446 32.174 31.700 0.046 0.000 0.790 164 G N -0.457 108.434 108.800 0.151 0.000 2.798 164 G HA2 0.572 4.532 3.960 -0.000 0.000 0.286 164 G HA3 0.572 4.532 3.960 -0.000 0.000 0.286 164 G C -3.080 171.996 174.900 0.293 0.000 1.389 164 G CA -1.448 43.781 45.100 0.216 0.000 0.894 164 G HN -0.134 nan 8.290 nan 0.000 0.488 165 P HA 0.283 nan 4.420 nan 0.000 0.286 165 P C -1.026 176.347 177.300 0.122 0.000 1.293 165 P CA -0.037 63.161 63.100 0.162 0.000 0.770 165 P CB 0.818 32.553 31.700 0.059 0.000 1.206 166 H N -3.655 115.379 119.070 -0.060 0.000 3.037 166 H HA 0.460 5.016 4.556 -0.000 0.000 0.336 166 H C -1.104 174.202 175.328 -0.037 0.000 1.323 166 H CA -0.698 55.320 56.048 -0.051 0.000 1.159 166 H CB 0.696 30.403 29.762 -0.091 0.000 1.882 166 H HN 0.332 nan 8.280 nan 0.000 0.535 170 V N 6.401 126.222 119.914 -0.155 0.000 2.322 170 V HA 0.393 4.513 4.120 -0.000 0.000 0.258 170 V C 0.038 176.120 176.094 -0.020 0.000 1.074 170 V CA -0.052 62.140 62.300 -0.179 0.000 0.909 170 V CB 0.777 32.372 31.823 -0.380 0.000 1.090 170 V HN 0.607 nan 8.190 nan 0.000 0.486 171 L N 4.092 125.361 121.223 0.076 0.000 2.360 171 L HA 0.922 5.262 4.340 -0.000 0.000 0.271 171 L C 0.772 177.710 176.870 0.114 0.000 1.057 171 L CA 0.408 55.296 54.840 0.080 0.000 0.803 171 L CB 1.585 43.703 42.059 0.097 0.000 1.207 171 L HN 0.668 nan 8.230 nan 0.000 0.445 172 G N 0.760 109.610 108.800 0.085 0.000 2.708 172 G HA2 0.680 4.639 3.960 -0.000 0.000 0.289 172 G HA3 0.680 4.639 3.960 -0.000 0.000 0.289 172 G C -1.957 172.984 174.900 0.068 0.000 1.416 172 G CA -0.517 44.637 45.100 0.090 0.000 0.829 172 G HN 0.476 nan 8.290 nan 0.000 0.480 173 K N -0.740 119.699 120.400 0.065 0.000 2.561 173 K HA 0.642 4.962 4.320 -0.000 0.000 0.254 173 K C -1.343 175.282 176.600 0.042 0.000 0.942 173 K CA -0.610 55.706 56.287 0.047 0.000 0.818 173 K CB 1.993 34.521 32.500 0.047 0.000 1.306 173 K HN 1.021 nan 8.250 nan 0.000 0.435 174 A N 2.920 125.758 122.820 0.031 0.000 2.401 174 A HA 0.449 4.769 4.320 -0.000 0.000 0.310 174 A C 0.397 177.992 177.584 0.017 0.000 1.075 174 A CA -0.868 51.184 52.037 0.026 0.000 0.746 174 A CB 1.291 20.305 19.000 0.024 0.000 1.277 174 A HN 0.983 nan 8.150 nan 0.000 0.425 175 R N 0.989 121.498 120.500 0.014 0.000 2.193 175 R HA 0.272 4.612 4.340 -0.000 0.000 0.213 175 R C 0.593 176.897 176.300 0.008 0.000 1.055 175 R CA 1.211 57.316 56.100 0.008 0.000 0.995 175 R CB -0.064 30.239 30.300 0.004 0.000 0.893 175 R HN 0.635 nan 8.270 nan 0.000 0.459 176 A N 3.407 126.233 122.820 0.010 0.000 2.252 176 A HA 0.158 4.478 4.320 -0.000 0.000 0.309 176 A C -0.341 177.249 177.584 0.010 0.000 1.285 176 A CA -0.851 51.192 52.037 0.009 0.000 0.900 176 A CB 0.468 19.474 19.000 0.010 0.000 1.157 176 A HN 0.400 nan 8.150 nan 0.000 0.536 177 E N 3.215 123.420 120.200 0.008 0.000 1.979 177 E HA 0.133 4.483 4.350 -0.000 0.000 0.285 177 E C -0.999 175.605 176.600 0.007 0.000 1.188 177 E CA -0.354 56.050 56.400 0.007 0.000 1.214 177 E CB -0.362 29.342 29.700 0.005 0.000 1.210 177 E HN 0.607 nan 8.360 nan 0.000 0.477 178 E N 3.349 123.554 120.200 0.008 0.000 2.729 178 E HA -0.078 4.272 4.350 -0.000 0.000 0.246 178 E C -1.322 175.282 176.600 0.006 0.000 0.984 178 E CA -0.449 55.955 56.400 0.008 0.000 0.951 178 E CB 0.269 29.974 29.700 0.009 0.000 0.914 178 E HN 0.381 nan 8.360 nan 0.000 0.509 179 P HA -0.080 nan 4.420 nan 0.000 0.213 179 P C -0.031 177.272 177.300 0.005 0.000 1.176 179 P CA 0.763 63.866 63.100 0.004 0.000 0.894 179 P CB 0.354 32.056 31.700 0.004 0.000 0.771 180 L N 0.095 121.321 121.223 0.005 0.000 2.319 180 L HA 0.475 4.814 4.340 -0.000 0.000 0.280 180 L C 0.583 177.457 176.870 0.006 0.000 1.099 180 L CA 0.206 55.050 54.840 0.005 0.000 0.828 180 L CB 0.693 42.755 42.059 0.005 0.000 1.150 180 L HN 0.127 nan 8.230 nan 0.000 0.442 181 T N 0.911 115.469 114.554 0.007 0.000 2.830 181 T HA 0.283 4.633 4.350 -0.000 0.000 0.322 181 T C -0.763 173.942 174.700 0.008 0.000 1.501 181 T CA -0.394 61.710 62.100 0.007 0.000 1.036 181 T CB 1.889 70.761 68.868 0.007 0.000 1.379 181 T HN 0.526 nan 8.240 nan 0.000 0.493 182 T N 3.898 118.457 114.554 0.009 0.000 2.767 182 T HA 0.440 4.790 4.350 -0.000 0.000 0.288 182 T C 1.408 176.115 174.700 0.011 0.000 0.963 182 T CA -0.475 61.632 62.100 0.011 0.000 1.019 182 T CB 0.892 69.767 68.868 0.011 0.000 0.923 182 T HN 0.487 nan 8.240 nan 0.000 0.468 183 L N 1.927 123.159 121.223 0.014 0.000 2.202 183 L HA 0.444 4.784 4.340 -0.000 0.000 0.205 183 L C 1.139 178.020 176.870 0.018 0.000 1.083 183 L CA 0.336 55.185 54.840 0.014 0.000 0.790 183 L CB 0.006 42.075 42.059 0.016 0.000 0.942 183 L HN 0.703 nan 8.230 nan 0.000 0.452 184 A N -1.103 121.731 122.820 0.023 0.000 2.601 184 A HA 0.649 4.969 4.320 -0.000 0.000 0.291 184 A C -1.598 176.006 177.584 0.033 0.000 1.075 184 A CA -0.409 51.645 52.037 0.028 0.000 0.671 184 A CB 1.545 20.565 19.000 0.034 0.000 1.277 184 A HN -0.248 nan 8.150 nan 0.000 0.417 185 V N 2.548 122.484 119.914 0.036 0.000 2.380 185 V HA 0.399 4.519 4.120 -0.000 0.000 0.286 185 V C -0.822 175.305 176.094 0.055 0.000 1.015 185 V CA -0.343 61.981 62.300 0.041 0.000 0.834 185 V CB 1.175 33.017 31.823 0.032 0.000 1.009 185 V HN 0.639 nan 8.190 nan 0.000 0.428 186 I N 3.399 124.008 120.570 0.066 0.000 2.312 186 I HA 0.370 4.540 4.170 -0.000 0.000 0.290 186 I C 0.488 176.660 176.117 0.092 0.000 1.008 186 I CA -0.025 61.326 61.300 0.085 0.000 1.226 186 I CB 1.278 39.333 38.000 0.090 0.000 1.371 186 I HN 0.585 nan 8.210 nan 0.000 0.468 187 T N 4.830 119.444 114.554 0.099 0.000 2.875 187 T HA 0.268 4.618 4.350 -0.000 0.000 0.284 187 T C -0.223 174.525 174.700 0.081 0.000 0.995 187 T CA -0.458 61.682 62.100 0.066 0.000 1.060 187 T CB 1.524 70.401 68.868 0.014 0.000 0.967 187 T HN 0.721 nan 8.240 nan 0.000 0.476 188 E N 4.116 124.353 120.200 0.061 0.000 2.249 188 E HA 0.439 4.789 4.350 -0.000 0.000 0.280 188 E C -1.035 175.543 176.600 -0.038 0.000 1.016 188 E CA -0.678 55.763 56.400 0.068 0.000 0.830 188 E CB 0.706 30.489 29.700 0.139 0.000 1.081 188 E HN 0.628 nan 8.360 nan 0.000 0.395 189 L N 6.274 127.451 121.223 -0.077 0.000 2.319 189 L HA 0.407 4.747 4.340 -0.000 0.000 0.281 189 L C -2.317 174.494 176.870 -0.098 0.000 1.005 189 L CA -2.455 52.222 54.840 -0.271 0.000 0.828 189 L CB 1.733 43.522 42.059 -0.451 0.000 1.227 189 L HN 0.443 nan 8.230 nan 0.000 0.415 190 P HA 0.120 nan 4.420 nan 0.000 0.276 190 P C -0.788 176.653 177.300 0.236 0.000 1.253 190 P CA -0.128 63.054 63.100 0.138 0.000 0.766 190 P CB 0.992 32.784 31.700 0.153 0.000 0.845 191 V N 1.827 121.825 119.914 0.141 0.000 2.962 191 V HA 0.502 4.622 4.120 -0.000 0.000 0.313 191 V C 1.159 177.298 176.094 0.075 0.000 1.099 191 V CA -0.936 61.438 62.300 0.122 0.000 0.971 191 V CB 2.685 34.569 31.823 0.101 0.000 1.028 191 V HN 0.285 nan 8.190 nan 0.000 0.430 192 R N 0.624 121.155 120.500 0.052 0.000 2.055 192 R HA 0.063 4.403 4.340 -0.000 0.000 0.228 192 R C 0.170 176.490 176.300 0.033 0.000 1.143 192 R CA 1.408 57.530 56.100 0.036 0.000 0.945 192 R CB -0.100 30.212 30.300 0.021 0.000 0.841 192 R HN 0.880 nan 8.270 nan 0.000 0.429 193 D N 1.054 121.471 120.400 0.028 0.000 2.472 193 D HA 0.125 4.765 4.640 -0.000 0.000 0.234 193 D C 1.043 177.355 176.300 0.019 0.000 1.088 193 D CA -0.249 53.764 54.000 0.022 0.000 0.882 193 D CB 1.480 42.288 40.800 0.014 0.000 1.037 193 D HN -0.248 nan 8.370 nan 0.000 0.520 194 V N 3.767 123.692 119.914 0.017 0.000 2.287 194 V HA -0.272 3.848 4.120 -0.000 0.000 0.248 194 V C 2.469 178.553 176.094 -0.016 0.000 1.053 194 V CA 2.307 64.606 62.300 -0.001 0.000 1.027 194 V CB -0.706 31.111 31.823 -0.011 0.000 0.646 194 V HN 0.669 nan 8.190 nan 0.000 0.447 195 A N 0.045 122.858 122.820 -0.011 0.000 1.873 195 A HA -0.222 4.098 4.320 -0.000 0.000 0.218 195 A C 2.458 180.033 177.584 -0.014 0.000 1.193 195 A CA 2.591 54.618 52.037 -0.017 0.000 0.629 195 A CB -1.062 17.933 19.000 -0.008 0.000 0.826 195 A HN 0.621 nan 8.150 nan 0.000 0.447 196 A N -1.374 121.444 122.820 -0.003 0.000 1.908 196 A HA -0.120 4.200 4.320 -0.000 0.000 0.218 196 A C 2.324 179.909 177.584 0.003 0.000 1.181 196 A CA 2.480 54.517 52.037 -0.000 0.000 0.627 196 A CB -1.390 17.613 19.000 0.004 0.000 0.818 196 A HN 0.464 nan 8.150 nan 0.000 0.445 197 T N 0.457 115.017 114.554 0.010 0.000 2.622 197 T HA -0.143 4.207 4.350 -0.000 0.000 0.266 197 T C 1.819 176.527 174.700 0.014 0.000 1.047 197 T CA 1.523 63.639 62.100 0.026 0.000 1.159 197 T CB -0.493 68.401 68.868 0.043 0.000 0.863 197 T HN 0.372 nan 8.240 nan 0.000 0.422 198 L N 0.213 121.426 121.223 -0.016 0.000 2.064 198 L HA -0.239 4.101 4.340 -0.000 0.000 0.216 198 L C 2.866 179.713 176.870 -0.038 0.000 1.077 198 L CA 1.600 56.410 54.840 -0.049 0.000 0.766 198 L CB -0.405 41.605 42.059 -0.080 0.000 0.890 198 L HN 0.181 nan 8.230 nan 0.000 0.435 199 R N -0.470 120.015 120.500 -0.025 0.000 2.092 199 R HA -0.120 4.220 4.340 -0.000 0.000 0.231 199 R C 2.274 178.566 176.300 -0.013 0.000 1.119 199 R CA 0.990 57.076 56.100 -0.022 0.000 0.970 199 R CB -0.153 30.137 30.300 -0.017 0.000 0.864 199 R HN 0.289 nan 8.270 nan 0.000 0.440 200 L N 0.044 121.267 121.223 -0.000 0.000 1.961 200 L HA -0.196 4.144 4.340 -0.000 0.000 0.210 200 L C 2.022 178.904 176.870 0.019 0.000 1.072 200 L CA 1.607 56.453 54.840 0.010 0.000 0.749 200 L CB -0.446 41.626 42.059 0.021 0.000 0.889 200 L HN 0.108 nan 8.230 nan 0.000 0.432 201 V N 0.363 120.299 119.914 0.038 0.000 2.278 201 V HA -0.360 3.760 4.120 -0.000 0.000 0.251 201 V C 2.416 178.517 176.094 0.011 0.000 1.062 201 V CA 2.240 64.577 62.300 0.061 0.000 1.038 201 V CB -0.617 31.269 31.823 0.106 0.000 0.646 201 V HN 0.512 nan 8.190 nan 0.000 0.447 202 E N -0.239 119.946 120.200 -0.025 0.000 2.110 202 E HA -0.191 4.159 4.350 -0.000 0.000 0.193 202 E C 2.289 178.871 176.600 -0.031 0.000 0.988 202 E CA 1.313 57.686 56.400 -0.046 0.000 0.804 202 E CB -0.298 29.367 29.700 -0.059 0.000 0.745 202 E HN 0.645 nan 8.360 nan 0.000 0.458 203 A N 1.328 124.137 122.820 -0.019 0.000 1.854 203 A HA 0.006 4.326 4.320 -0.000 0.000 0.214 203 A C 2.360 179.940 177.584 -0.007 0.000 1.192 203 A CA 1.481 53.508 52.037 -0.017 0.000 0.611 203 A CB -0.630 18.361 19.000 -0.016 0.000 0.832 203 A HN 0.280 nan 8.150 nan 0.000 0.442 204 A N -0.756 122.068 122.820 0.007 0.000 1.898 204 A HA 0.147 4.467 4.320 -0.000 0.000 0.216 204 A C 1.832 179.441 177.584 0.043 0.000 1.181 204 A CA 1.411 53.463 52.037 0.024 0.000 0.620 204 A CB -0.376 18.647 19.000 0.038 0.000 0.819 204 A HN 0.441 nan 8.150 nan 0.000 0.442 205 L N -1.394 119.852 121.223 0.038 0.000 2.808 205 L HA 0.302 4.641 4.340 -0.000 0.000 0.246 205 L C 1.294 178.167 176.870 0.005 0.000 1.153 205 L CA 0.275 55.139 54.840 0.039 0.000 0.956 205 L CB 0.133 42.232 42.059 0.067 0.000 1.270 205 L HN 0.498 nan 8.230 nan 0.000 0.528 206 G N 1.399 110.191 108.800 -0.013 0.000 2.305 206 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.287 206 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.287 206 G C 0.358 175.216 174.900 -0.070 0.000 1.036 206 G CA 0.390 45.466 45.100 -0.040 0.000 0.887 206 G HN 0.505 nan 8.290 nan 0.000 0.505 207 A N -0.429 122.344 122.820 -0.077 0.000 2.239 207 A HA 1.037 5.357 4.320 -0.000 0.000 0.303 207 A C 0.628 178.127 177.584 -0.142 0.000 1.114 207 A CA 0.240 52.200 52.037 -0.129 0.000 0.871 207 A CB 0.759 19.662 19.000 -0.161 0.000 1.201 207 A HN 1.546 nan 8.150 nan 0.000 0.506 208 R N -1.569 118.822 120.500 -0.181 0.000 2.739 208 R HA 0.578 4.918 4.340 -0.000 0.000 0.271 208 R C -1.502 174.681 176.300 -0.194 0.000 1.010 208 R CA -0.596 55.406 56.100 -0.163 0.000 0.897 208 R CB 0.821 31.029 30.300 -0.153 0.000 1.236 208 R HN 0.360 nan 8.270 nan 0.000 0.466 209 T N 1.811 116.267 114.554 -0.164 0.000 2.855 209 T HA 0.206 4.556 4.350 -0.000 0.000 0.290 209 T C 1.333 175.946 174.700 -0.146 0.000 0.941 209 T CA 0.138 62.127 62.100 -0.186 0.000 1.030 209 T CB 1.032 69.817 68.868 -0.139 0.000 0.935 209 T HN 0.690 nan 8.240 nan 0.000 0.564 210 A N 3.883 126.593 122.820 -0.184 0.000 1.933 210 A HA 0.266 4.586 4.320 -0.000 0.000 0.218 210 A C 0.605 178.253 177.584 0.107 0.000 1.175 210 A CA 0.967 52.972 52.037 -0.053 0.000 0.628 210 A CB -0.470 18.501 19.000 -0.047 0.000 0.814 210 A HN 0.865 nan 8.150 nan 0.000 0.444 211 F N -5.647 114.251 119.950 -0.086 0.000 2.770 211 F HA 0.641 5.168 4.527 -0.000 0.000 0.313 211 F C -0.999 174.758 175.800 -0.072 0.000 1.154 211 F CA -1.168 56.799 58.000 -0.055 0.000 0.923 211 F CB 0.710 39.698 39.000 -0.019 0.000 1.301 211 F HN 0.425 nan 8.300 nan 0.000 0.449 212 A N 2.725 125.713 122.820 0.279 0.000 2.509 212 A HA 0.685 5.005 4.320 -0.000 0.000 0.282 212 A C -1.542 176.179 177.584 0.227 0.000 1.054 212 A CA -0.484 51.631 52.037 0.129 0.000 0.820 212 A CB 0.376 19.372 19.000 -0.006 0.000 1.333 212 A HN 0.836 nan 8.150 nan 0.000 0.409 213 I N 2.056 122.810 120.570 0.307 0.000 2.396 213 I HA 0.658 4.827 4.170 -0.000 0.000 0.292 213 I C 0.970 177.186 176.117 0.165 0.000 0.999 213 I CA 0.330 61.777 61.300 0.245 0.000 1.310 213 I CB 1.412 39.603 38.000 0.320 0.000 1.404 213 I HN 1.235 nan 8.210 nan 0.000 0.496 214 G N 4.123 112.989 108.800 0.110 0.000 2.712 214 G HA2 -0.117 3.842 3.960 -0.000 0.000 0.686 214 G HA3 -0.117 3.842 3.960 -0.000 0.000 0.686 214 G C -1.346 173.589 174.900 0.058 0.000 1.181 214 G CA -0.857 44.291 45.100 0.080 0.000 0.762 214 G HN 0.732 nan 8.290 nan 0.000 0.641 215 D N 1.792 122.218 120.400 0.043 0.000 2.421 215 D HA 0.565 5.205 4.640 -0.000 0.000 0.254 215 D C -1.273 175.043 176.300 0.026 0.000 1.238 215 D CA -0.739 53.280 54.000 0.031 0.000 0.919 215 D CB 1.242 42.057 40.800 0.026 0.000 1.152 215 D HN 0.407 nan 8.370 nan 0.000 0.552 216 P HA 0.360 nan 4.420 nan 0.000 0.274 216 P C -2.607 174.714 177.300 0.035 0.000 1.256 216 P CA -1.147 61.968 63.100 0.024 0.000 0.795 216 P CB -0.314 31.396 31.700 0.018 0.000 1.038 217 P HA -0.058 nan 4.420 nan 0.000 0.263 217 P C 0.104 177.440 177.300 0.059 0.000 1.175 217 P CA 0.614 63.739 63.100 0.042 0.000 0.761 217 P CB 0.793 32.496 31.700 0.005 0.000 0.794 218 E N 1.142 121.405 120.200 0.105 0.000 2.453 218 E HA 0.142 4.492 4.350 -0.000 0.000 0.211 218 E C -0.258 176.476 176.600 0.224 0.000 0.897 218 E CA 0.249 56.729 56.400 0.132 0.000 1.063 218 E CB 0.549 30.325 29.700 0.127 0.000 1.080 218 E HN 0.450 nan 8.360 nan 0.000 0.512 219 F N 0.534 120.512 119.950 0.047 0.000 2.623 219 F HA 0.527 5.054 4.527 -0.000 0.000 0.323 219 F C -1.622 174.189 175.800 0.018 0.000 1.158 219 F CA -0.658 57.372 58.000 0.051 0.000 1.030 219 F CB 1.113 40.173 39.000 0.101 0.000 1.280 219 F HN -0.119 nan 8.300 nan 0.000 0.474 220 A N 4.237 126.582 122.820 -0.791 0.000 2.552 220 A HA 0.798 5.118 4.320 -0.000 0.000 0.288 220 A C -1.634 175.226 177.584 -1.207 0.000 1.193 220 A CA -0.723 50.801 52.037 -0.855 0.000 0.713 220 A CB 1.903 20.631 19.000 -0.455 0.000 1.305 220 A HN 0.800 nan 8.150 nan 0.000 0.424 221 E N -0.112 119.360 120.200 -1.213 0.000 2.263 221 E HA 0.613 4.963 4.350 -0.000 0.000 0.268 221 E C -0.938 175.260 176.600 -0.670 0.000 0.884 221 E CA -0.711 55.119 56.400 -0.949 0.000 0.766 221 E CB 1.815 30.886 29.700 -1.048 0.000 1.196 221 E HN 1.059 nan 8.360 nan 0.000 0.416 222 A N 3.435 125.850 122.820 -0.675 0.000 2.249 222 A HA 0.709 5.029 4.320 -0.000 0.000 0.314 222 A C -0.191 177.030 177.584 -0.605 0.000 1.290 222 A CA -0.182 51.466 52.037 -0.648 0.000 0.893 222 A CB 0.888 19.387 19.000 -0.835 0.000 1.165 222 A HN 0.654 nan 8.150 nan 0.000 0.530 223 A N 2.619 125.212 122.820 -0.377 0.000 2.328 223 A HA 0.562 4.882 4.320 -0.000 0.000 0.284 223 A C 0.607 178.045 177.584 -0.245 0.000 1.160 223 A CA -0.450 51.427 52.037 -0.266 0.000 0.818 223 A CB 0.074 18.968 19.000 -0.177 0.000 1.087 223 A HN 0.906 nan 8.150 nan 0.000 0.504 224 L N 1.938 123.047 121.223 -0.189 0.000 2.592 224 L HA 0.135 4.475 4.340 -0.000 0.000 0.227 224 L C 0.860 177.669 176.870 -0.101 0.000 1.127 224 L CA 0.625 55.390 54.840 -0.125 0.000 0.884 224 L CB -0.595 41.429 42.059 -0.058 0.000 1.065 224 L HN 0.883 nan 8.230 nan 0.000 0.457 225 T N -5.117 109.363 114.554 -0.123 0.000 2.896 225 T HA 0.378 4.728 4.350 -0.000 0.000 0.297 225 T C -2.422 172.089 174.700 -0.316 0.000 1.108 225 T CA -1.631 60.370 62.100 -0.165 0.000 1.004 225 T CB 2.240 71.094 68.868 -0.024 0.000 1.159 225 T HN -0.277 nan 8.240 nan 0.000 0.499 226 P HA 0.174 nan 4.420 nan 0.000 0.245 226 P C -0.551 176.258 177.300 -0.819 0.000 1.212 226 P CA 0.029 62.651 63.100 -0.796 0.000 0.774 226 P CB -0.147 30.940 31.700 -1.022 0.000 0.999 227 W N -0.036 121.251 121.300 -0.021 0.000 2.901 227 W HA 0.462 5.122 4.660 0.000 0.000 0.436 227 W C 0.481 176.992 176.519 -0.014 0.000 1.613 227 W CA -0.800 56.536 57.345 -0.015 0.000 1.538 227 W CB -0.082 29.370 29.460 -0.013 0.000 1.983 227 W HN -0.391 nan 8.180 nan 0.000 0.692 228 S N -0.038 115.824 115.700 0.270 0.000 2.681 228 S HA 0.545 5.015 4.470 -0.000 0.000 0.299 228 S C 0.197 174.869 174.600 0.120 0.000 1.113 228 S CA -0.090 58.194 58.200 0.140 0.000 1.013 228 S CB 1.285 64.551 63.200 0.110 0.000 1.076 228 S HN 1.179 nan 8.310 nan 0.000 0.534 229 A N -0.409 122.459 122.820 0.080 0.000 2.826 229 A HA -0.067 4.253 4.320 -0.000 0.000 0.274 229 A C 0.680 178.302 177.584 0.063 0.000 1.443 229 A CA 1.002 53.076 52.037 0.063 0.000 0.833 229 A CB -2.030 17.000 19.000 0.051 0.000 1.023 229 A HN 1.323 nan 8.150 nan 0.000 0.600 230 G N -1.415 107.426 108.800 0.069 0.000 2.753 230 G HA2 0.689 4.649 3.960 -0.000 0.000 0.285 230 G HA3 0.689 4.649 3.960 -0.000 0.000 0.285 230 G C -2.735 172.184 174.900 0.031 0.000 1.344 230 G CA -1.229 43.910 45.100 0.065 0.000 1.050 230 G HN 0.252 nan 8.290 nan 0.000 0.532 231 P HA 0.242 nan 4.420 nan 0.000 0.266 231 P C -0.390 176.898 177.300 -0.021 0.000 1.195 231 P CA 0.171 63.282 63.100 0.019 0.000 0.768 231 P CB 0.572 32.287 31.700 0.025 0.000 0.838 232 R N 1.400 121.892 120.500 -0.014 0.000 2.825 232 R HA 0.500 4.840 4.340 -0.000 0.000 0.274 232 R C -1.856 174.419 176.300 -0.042 0.000 1.026 232 R CA -0.748 55.268 56.100 -0.141 0.000 0.867 232 R CB 0.239 30.435 30.300 -0.174 0.000 1.268 232 R HN 0.403 nan 8.270 nan 0.000 0.491 233 F N -0.933 118.960 119.950 -0.096 0.000 2.613 233 F HA 0.731 5.258 4.527 -0.000 0.000 0.314 233 F C -0.518 175.177 175.800 -0.175 0.000 1.075 233 F CA -1.405 56.532 58.000 -0.105 0.000 0.945 233 F CB 1.387 40.325 39.000 -0.102 0.000 1.310 233 F HN 0.462 nan 8.300 nan 0.000 0.467 234 R N 1.335 121.863 120.500 0.047 0.000 2.674 234 R HA 0.768 5.108 4.340 -0.000 0.000 0.266 234 R C -1.631 174.612 176.300 -0.094 0.000 1.016 234 R CA -1.116 54.862 56.100 -0.204 0.000 1.062 234 R CB 1.197 31.387 30.300 -0.184 0.000 1.142 234 R HN 0.438 nan 8.270 nan 0.000 0.517 235 L N 0.525 121.560 121.223 -0.313 0.000 2.381 235 L HA 0.652 4.992 4.340 -0.000 0.000 0.268 235 L C -0.677 176.138 176.870 -0.091 0.000 0.997 235 L CA -0.758 54.004 54.840 -0.130 0.000 0.818 235 L CB 1.801 43.791 42.059 -0.116 0.000 1.310 235 L HN 0.895 nan 8.230 nan 0.000 0.416 236 A N 1.888 124.761 122.820 0.088 0.000 2.398 236 A HA 0.891 5.211 4.320 -0.000 0.000 0.301 236 A C -0.538 177.126 177.584 0.133 0.000 1.041 236 A CA -0.415 51.754 52.037 0.220 0.000 0.711 236 A CB 1.459 20.631 19.000 0.287 0.000 1.240 236 A HN 0.821 nan 8.150 nan 0.000 0.420 237 A N 1.560 124.456 122.820 0.127 0.000 2.440 237 A HA 0.536 4.856 4.320 -0.000 0.000 0.251 237 A C 0.252 177.884 177.584 0.080 0.000 1.089 237 A CA -0.121 51.968 52.037 0.088 0.000 0.779 237 A CB 0.229 19.274 19.000 0.076 0.000 1.022 237 A HN 1.461 nan 8.150 nan 0.000 0.492 238 V N 4.007 123.962 119.914 0.068 0.000 2.785 238 V HA 0.369 4.489 4.120 -0.000 0.000 0.300 238 V C -1.905 174.215 176.094 0.042 0.000 1.062 238 V CA -1.495 60.839 62.300 0.058 0.000 1.029 238 V CB 1.377 33.234 31.823 0.057 0.000 1.024 238 V HN 0.873 nan 8.190 nan 0.000 0.477 239 P HA 0.260 nan 4.420 nan 0.000 0.273 239 P C 0.755 178.068 177.300 0.021 0.000 1.319 239 P CA 0.618 63.734 63.100 0.027 0.000 0.885 239 P CB 0.268 31.983 31.700 0.024 0.000 1.015 240 G N 6.450 115.262 108.800 0.019 0.000 2.896 240 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.412 240 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.412 240 G C -1.585 173.321 174.900 0.011 0.000 0.986 240 G CA 0.129 45.237 45.100 0.014 0.000 0.812 240 G HN 0.500 nan 8.290 nan 0.000 0.907 241 P HA 0.491 nan 4.420 nan 0.000 0.274 241 P C 0.089 177.392 177.300 0.006 0.000 1.237 241 P CA 1.263 64.366 63.100 0.005 0.000 0.793 241 P CB 0.781 32.483 31.700 0.004 0.000 0.977 242 G N 1.194 109.995 108.800 0.002 0.000 3.187 242 G HA2 0.058 4.018 3.960 -0.000 0.000 0.682 242 G HA3 0.058 4.018 3.960 -0.000 0.000 0.682 242 G C -2.944 171.955 174.900 -0.002 0.000 1.266 242 G CA -0.879 44.222 45.100 0.002 0.000 0.902 242 G HN 0.596 nan 8.290 nan 0.000 0.589 243 P HA 0.575 nan 4.420 nan 0.000 0.273 243 P C 0.097 177.388 177.300 -0.014 0.000 1.250 243 P CA -0.273 62.817 63.100 -0.017 0.000 0.793 243 P CB 1.211 32.900 31.700 -0.018 0.000 1.011 244 V N -2.520 117.374 119.914 -0.034 0.000 2.443 244 V HA 0.341 4.461 4.120 -0.000 0.000 0.293 244 V C 0.097 176.169 176.094 -0.037 0.000 1.021 244 V CA -0.924 61.363 62.300 -0.021 0.000 0.848 244 V CB 1.303 33.110 31.823 -0.028 0.000 0.998 244 V HN 0.392 nan 8.190 nan 0.000 0.424 245 E N 5.109 125.314 120.200 0.008 0.000 2.383 245 E HA 0.163 4.513 4.350 -0.000 0.000 0.257 245 E C -2.209 174.419 176.600 0.046 0.000 1.079 245 E CA -1.085 55.324 56.400 0.014 0.000 0.934 245 E CB 0.704 30.420 29.700 0.026 0.000 0.978 245 E HN 0.589 nan 8.360 nan 0.000 0.462 246 P HA -0.098 nan 4.420 nan 0.000 0.264 246 P C -0.653 176.756 177.300 0.181 0.000 1.179 246 P CA 0.250 63.390 63.100 0.067 0.000 0.763 246 P CB 0.481 32.179 31.700 -0.002 0.000 0.806 247 V N 4.737 124.861 119.914 0.349 0.000 2.513 247 V HA 0.391 4.511 4.120 -0.000 0.000 0.299 247 V C 0.461 176.574 176.094 0.031 0.000 1.035 247 V CA -0.536 61.819 62.300 0.092 0.000 0.889 247 V CB 1.752 33.520 31.823 -0.092 0.000 0.988 247 V HN 0.408 nan 8.190 nan 0.000 0.440 248 R N 4.038 124.536 120.500 -0.003 0.000 2.295 248 R HA 0.712 5.052 4.340 -0.000 0.000 0.324 248 R C -1.158 175.122 176.300 -0.033 0.000 0.968 248 R CA -0.165 55.928 56.100 -0.011 0.000 0.837 248 R CB 1.065 31.369 30.300 0.006 0.000 1.133 248 R HN 0.608 nan 8.270 nan 0.000 0.450 249 L N 2.306 123.495 121.223 -0.056 0.000 2.362 249 L HA 0.447 4.787 4.340 -0.000 0.000 0.271 249 L C -0.669 176.195 176.870 -0.010 0.000 1.002 249 L CA -1.039 53.765 54.840 -0.060 0.000 0.818 249 L CB 1.949 43.908 42.059 -0.166 0.000 1.298 249 L HN 0.605 nan 8.230 nan 0.000 0.420 250 H N 3.586 122.616 119.070 -0.066 0.000 2.511 250 H HA 0.521 5.077 4.556 -0.000 0.000 0.328 250 H C -1.257 174.042 175.328 -0.047 0.000 1.044 250 H CA -0.367 55.648 56.048 -0.054 0.000 1.212 250 H CB 0.988 30.727 29.762 -0.038 0.000 1.428 250 H HN 0.365 nan 8.280 nan 0.000 0.483 251 L N 5.133 126.117 121.223 -0.399 0.000 2.294 251 L HA 0.288 4.628 4.340 -0.000 0.000 0.283 251 L C -0.518 176.174 176.870 -0.295 0.000 1.015 251 L CA -0.848 53.846 54.840 -0.244 0.000 0.831 251 L CB 1.343 43.299 42.059 -0.172 0.000 1.217 251 L HN 0.651 nan 8.230 nan 0.000 0.420 252 D N 3.647 123.968 120.400 -0.132 0.000 2.339 252 D HA 0.443 5.083 4.640 -0.000 0.000 0.241 252 D C 0.056 176.323 176.300 -0.056 0.000 1.183 252 D CA 0.202 54.159 54.000 -0.070 0.000 0.859 252 D CB 2.040 42.853 40.800 0.021 0.000 1.067 252 D HN 0.562 nan 8.370 nan 0.000 0.484 253 A N 1.619 124.402 122.820 -0.062 0.000 2.299 253 A HA 0.806 5.126 4.320 -0.000 0.000 0.332 253 A C -0.391 177.183 177.584 -0.016 0.000 1.131 253 A CA -0.687 51.331 52.037 -0.032 0.000 0.844 253 A CB 1.394 20.377 19.000 -0.029 0.000 1.251 253 A HN 0.514 nan 8.150 nan 0.000 0.486 254 A N -0.213 122.605 122.820 -0.003 0.000 2.312 254 A HA 0.873 5.193 4.320 -0.000 0.000 0.328 254 A C 0.588 178.181 177.584 0.015 0.000 1.158 254 A CA 0.286 52.322 52.037 -0.001 0.000 0.821 254 A CB 0.410 19.413 19.000 0.006 0.000 1.170 254 A HN 2.843 nan 8.150 nan 0.000 0.490 255 G N -0.218 108.590 108.800 0.014 0.000 2.498 255 G HA2 0.378 4.338 3.960 -0.000 0.000 0.651 255 G HA3 0.378 4.338 3.960 -0.000 0.000 0.651 255 G C -0.002 174.913 174.900 0.025 0.000 1.284 255 G CA 0.035 45.151 45.100 0.027 0.000 0.950 255 G HN 2.175 nan 8.290 nan 0.000 0.511 256 T N -1.296 113.275 114.554 0.027 0.000 2.889 256 T HA 0.688 5.038 4.350 -0.000 0.000 0.291 256 T C 1.753 176.482 174.700 0.048 0.000 0.995 256 T CA 0.733 62.843 62.100 0.016 0.000 1.092 256 T CB 1.458 70.328 68.868 0.002 0.000 0.954 256 T HN 2.237 nan 8.240 nan 0.000 0.506 257 A N 2.913 125.764 122.820 0.051 0.000 1.978 257 A HA -0.047 4.273 4.320 -0.000 0.000 0.220 257 A C 1.969 179.609 177.584 0.092 0.000 1.170 257 A CA 1.687 53.806 52.037 0.136 0.000 0.636 257 A CB -0.873 18.196 19.000 0.114 0.000 0.810 257 A HN 0.910 nan 8.150 nan 0.000 0.448 258 D N -0.349 120.060 120.400 0.015 0.000 2.117 258 D HA -0.071 4.569 4.640 -0.000 0.000 0.197 258 D C 2.321 178.633 176.300 0.020 0.000 0.987 258 D CA 1.592 55.586 54.000 -0.010 0.000 0.829 258 D CB -0.233 40.552 40.800 -0.024 0.000 0.961 258 D HN 0.372 nan 8.370 nan 0.000 0.460 259 S N -0.024 115.693 115.700 0.028 0.000 2.345 259 S HA -0.045 4.425 4.470 -0.000 0.000 0.220 259 S C 2.192 176.816 174.600 0.040 0.000 1.031 259 S CA 0.487 58.702 58.200 0.025 0.000 0.996 259 S CB -0.268 62.949 63.200 0.028 0.000 0.882 259 S HN 0.228 nan 8.310 nan 0.000 0.445 260 L N 1.009 122.291 121.223 0.098 0.000 2.043 260 L HA -0.225 4.115 4.340 -0.000 0.000 0.212 260 L C 2.614 179.563 176.870 0.131 0.000 1.075 260 L CA 1.784 56.733 54.840 0.182 0.000 0.752 260 L CB -0.892 41.363 42.059 0.326 0.000 0.891 260 L HN 0.501 nan 8.230 nan 0.000 0.432 261 H N 0.708 119.642 119.070 -0.226 0.000 2.299 261 H HA -0.154 4.402 4.556 -0.000 0.000 0.302 261 H C 2.501 177.627 175.328 -0.337 0.000 1.078 261 H CA 1.712 57.329 56.048 -0.718 0.000 1.323 261 H CB 0.141 29.412 29.762 -0.819 0.000 1.381 261 H HN 0.179 nan 8.280 nan 0.000 0.498 262 R N 0.474 120.869 120.500 -0.174 0.000 2.103 262 R HA -0.185 4.155 4.340 -0.000 0.000 0.242 262 R C 2.769 178.975 176.300 -0.157 0.000 1.142 262 R CA 1.941 57.949 56.100 -0.154 0.000 0.960 262 R CB -0.174 30.096 30.300 -0.051 0.000 0.858 262 R HN 0.318 nan 8.270 nan 0.000 0.439 263 R N -0.180 120.259 120.500 -0.101 0.000 2.062 263 R HA -0.108 4.232 4.340 -0.000 0.000 0.231 263 R C 2.118 178.372 176.300 -0.077 0.000 1.136 263 R CA 1.609 57.672 56.100 -0.061 0.000 0.948 263 R CB -0.346 29.948 30.300 -0.010 0.000 0.845 263 R HN 0.255 nan 8.270 nan 0.000 0.430 264 A N 0.393 123.160 122.820 -0.088 0.000 1.908 264 A HA -0.117 4.203 4.320 -0.000 0.000 0.218 264 A C 2.289 179.790 177.584 -0.138 0.000 1.181 264 A CA 1.787 53.787 52.037 -0.061 0.000 0.627 264 A CB -0.632 18.389 19.000 0.034 0.000 0.818 264 A HN 0.248 nan 8.150 nan 0.000 0.445 265 V N 0.654 120.399 119.914 -0.281 0.000 2.270 265 V HA -0.229 3.891 4.120 -0.000 0.000 0.245 265 V C 2.086 178.094 176.094 -0.144 0.000 1.043 265 V CA 2.261 64.409 62.300 -0.254 0.000 1.014 265 V CB -0.923 30.673 31.823 -0.378 0.000 0.645 265 V HN 0.486 nan 8.190 nan 0.000 0.447 266 D N 0.640 120.962 120.400 -0.131 0.000 2.265 266 D HA -0.099 4.541 4.640 -0.000 0.000 0.208 266 D C 1.889 178.153 176.300 -0.060 0.000 0.977 266 D CA 1.443 55.394 54.000 -0.082 0.000 0.871 266 D CB -0.240 40.518 40.800 -0.070 0.000 0.925 266 D HN 0.484 nan 8.370 nan 0.000 0.485 267 A N -0.312 122.472 122.820 -0.059 0.000 2.238 267 A HA 0.410 4.730 4.320 -0.000 0.000 0.208 267 A C 1.735 179.300 177.584 -0.033 0.000 1.177 267 A CA 0.832 52.847 52.037 -0.037 0.000 0.804 267 A CB -0.319 18.666 19.000 -0.025 0.000 0.823 267 A HN 0.213 nan 8.150 nan 0.000 0.482 268 G N -1.521 107.252 108.800 -0.044 0.000 2.176 268 G HA2 0.065 4.025 3.960 -0.000 0.000 0.252 268 G HA3 0.065 4.025 3.960 -0.000 0.000 0.252 268 G C 0.377 175.262 174.900 -0.025 0.000 1.024 268 G CA 0.480 45.559 45.100 -0.035 0.000 0.755 268 G HN 1.540 nan 8.290 nan 0.000 0.507 269 A N -0.669 122.135 122.820 -0.026 0.000 2.322 269 A HA 0.802 5.122 4.320 -0.000 0.000 0.269 269 A C 0.725 178.308 177.584 -0.002 0.000 1.094 269 A CA -0.306 51.728 52.037 -0.004 0.000 0.807 269 A CB 0.459 19.469 19.000 0.016 0.000 1.047 269 A HN 0.497 nan 8.150 nan 0.000 0.487 270 R N 0.900 121.409 120.500 0.014 0.000 2.351 270 R HA 0.383 4.723 4.340 -0.000 0.000 0.321 270 R C -0.974 175.356 176.300 0.050 0.000 1.182 270 R CA 0.249 56.362 56.100 0.021 0.000 1.011 270 R CB -0.225 30.085 30.300 0.017 0.000 1.048 270 R HN 0.439 nan 8.270 nan 0.000 0.490 271 V N 3.698 123.643 119.914 0.051 0.000 2.472 271 V HA 0.050 4.170 4.120 -0.000 0.000 0.290 271 V C 1.076 177.246 176.094 0.127 0.000 1.037 271 V CA -0.611 61.757 62.300 0.114 0.000 0.908 271 V CB 1.709 33.568 31.823 0.060 0.000 0.985 271 V HN 0.720 nan 8.190 nan 0.000 0.454 272 D N 2.591 123.098 120.400 0.178 0.000 2.421 272 D HA -0.083 4.557 4.640 -0.000 0.000 0.195 272 D C 0.830 177.197 176.300 0.112 0.000 1.022 272 D CA 2.570 56.657 54.000 0.145 0.000 0.871 272 D CB -0.052 40.867 40.800 0.197 0.000 1.026 272 D HN 0.936 nan 8.370 nan 0.000 0.462 273 G N -2.801 106.081 108.800 0.137 0.000 2.321 273 G HA2 0.370 4.330 3.960 -0.000 0.000 0.296 273 G HA3 0.370 4.330 3.960 -0.000 0.000 0.296 273 G C -2.888 172.024 174.900 0.019 0.000 1.287 273 G CA -0.744 44.406 45.100 0.083 0.000 0.846 273 G HN -0.003 nan 8.290 nan 0.000 0.508 274 P HA 0.266 nan 4.420 nan 0.000 0.271 274 P C -2.460 174.635 177.300 -0.341 0.000 1.233 274 P CA -0.604 62.159 63.100 -0.562 0.000 0.795 274 P CB -0.221 31.265 31.700 -0.358 0.000 0.936 275 P HA 0.026 nan 4.420 nan 0.000 0.268 275 P C -0.811 176.452 177.300 -0.061 0.000 1.204 275 P CA 0.112 63.182 63.100 -0.050 0.000 0.768 275 P CB 0.151 31.853 31.700 0.003 0.000 0.842 276 V N 1.492 121.394 119.914 -0.020 0.000 2.398 276 V HA 0.481 4.601 4.120 -0.000 0.000 0.286 276 V C 0.211 176.243 176.094 -0.103 0.000 1.026 276 V CA -1.086 61.178 62.300 -0.061 0.000 0.868 276 V CB 1.435 33.231 31.823 -0.045 0.000 0.982 276 V HN 0.347 nan 8.190 nan 0.000 0.443 277 R N 4.524 124.951 120.500 -0.122 0.000 2.343 277 R HA 0.278 4.618 4.340 -0.000 0.000 0.326 277 R C -0.018 176.125 176.300 -0.262 0.000 1.055 277 R CA -0.353 55.647 56.100 -0.166 0.000 0.961 277 R CB 0.265 30.489 30.300 -0.127 0.000 0.978 277 R HN 0.754 nan 8.270 nan 0.000 0.443 278 R N 5.226 125.464 120.500 -0.436 0.000 2.490 278 R HA 0.126 4.466 4.340 -0.000 0.000 0.278 278 R C -1.533 174.338 176.300 -0.715 0.000 1.069 278 R CA -1.880 53.731 56.100 -0.814 0.000 1.080 278 R CB 0.612 29.969 30.300 -1.572 0.000 1.030 278 R HN 0.530 nan 8.270 nan 0.000 0.491 279 P HA -0.170 nan 4.420 nan 0.000 0.216 279 P C 0.707 177.978 177.300 -0.048 0.000 1.153 279 P CA 1.524 64.518 63.100 -0.177 0.000 0.858 279 P CB -0.195 31.520 31.700 0.025 0.000 0.789 280 W N -0.381 120.936 121.300 0.028 0.000 3.223 280 W HA 0.444 5.103 4.660 -0.000 0.000 0.249 280 W C 0.682 177.228 176.519 0.045 0.000 1.331 280 W CA -0.071 57.294 57.345 0.034 0.000 1.522 280 W CB -1.490 27.985 29.460 0.026 0.000 1.098 280 W HN 0.114 nan 8.180 nan 0.000 0.729 281 G N 1.924 110.695 108.800 -0.048 0.000 2.324 281 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.292 281 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.292 281 G C -0.102 174.777 174.900 -0.035 0.000 1.079 281 G CA -0.412 44.675 45.100 -0.022 0.000 1.026 281 G HN 0.402 nan 8.290 nan 0.000 0.506 282 R N -0.648 119.743 120.500 -0.181 0.000 2.536 282 R HA 0.451 4.791 4.340 -0.000 0.000 0.269 282 R C -0.792 175.409 176.300 -0.166 0.000 1.113 282 R CA -0.750 55.290 56.100 -0.100 0.000 0.948 282 R CB 1.282 31.608 30.300 0.043 0.000 1.237 282 R HN 0.191 nan 8.270 nan 0.000 0.441 283 S N 2.237 117.886 115.700 -0.085 0.000 2.489 283 S HA 0.339 4.809 4.470 -0.000 0.000 0.277 283 S C -0.233 174.363 174.600 -0.008 0.000 1.230 283 S CA -0.540 57.620 58.200 -0.066 0.000 1.053 283 S CB 1.079 64.254 63.200 -0.042 0.000 0.955 283 S HN 0.378 nan 8.310 nan 0.000 0.488 284 E N 1.538 121.739 120.200 0.001 0.000 2.392 284 E HA 0.738 5.088 4.350 -0.000 0.000 0.269 284 E C -1.161 175.520 176.600 0.134 0.000 0.924 284 E CA -0.921 55.490 56.400 0.018 0.000 0.784 284 E CB 1.977 31.686 29.700 0.015 0.000 1.292 284 E HN 0.566 nan 8.360 nan 0.000 0.447 285 F N -2.050 117.904 119.950 0.005 0.000 2.693 285 F HA 0.658 5.185 4.527 -0.000 0.000 0.309 285 F C -1.811 174.011 175.800 0.037 0.000 1.129 285 F CA -1.095 56.921 58.000 0.026 0.000 0.948 285 F CB 0.687 39.724 39.000 0.063 0.000 1.315 285 F HN 0.186 nan 8.300 nan 0.000 0.447 286 V N 2.799 122.819 119.914 0.177 0.000 2.715 286 V HA 0.544 4.664 4.120 -0.000 0.000 0.310 286 V C -0.347 175.838 176.094 0.151 0.000 1.054 286 V CA -0.795 61.536 62.300 0.052 0.000 0.928 286 V CB 1.966 33.819 31.823 0.050 0.000 1.007 286 V HN 0.752 nan 8.190 nan 0.000 0.437 287 I N 2.733 123.339 120.570 0.060 0.000 2.382 287 I HA 0.386 4.556 4.170 -0.000 0.000 0.286 287 I C -0.182 175.956 176.117 0.035 0.000 1.002 287 I CA -0.035 61.315 61.300 0.084 0.000 1.135 287 I CB 1.944 39.989 38.000 0.075 0.000 1.288 287 I HN 0.614 nan 8.210 nan 0.000 0.448 288 T N 7.019 121.597 114.554 0.039 0.000 2.758 288 T HA 0.513 4.863 4.350 -0.000 0.000 0.285 288 T C 0.044 174.752 174.700 0.014 0.000 0.981 288 T CA -0.556 61.556 62.100 0.020 0.000 0.965 288 T CB 0.856 69.733 68.868 0.015 0.000 0.927 288 T HN 0.259 nan 8.240 nan 0.000 0.448 289 L N 5.152 126.384 121.223 0.016 0.000 2.395 289 L HA 0.263 4.603 4.340 -0.000 0.000 0.269 289 L C -0.940 175.917 176.870 -0.021 0.000 1.133 289 L CA -2.290 52.560 54.840 0.017 0.000 0.812 289 L CB 0.711 42.810 42.059 0.067 0.000 1.125 289 L HN 0.346 nan 8.230 nan 0.000 0.452 290 P HA -0.228 nan 4.420 nan 0.000 0.218 290 P C 0.781 178.035 177.300 -0.077 0.000 1.152 290 P CA 1.417 64.497 63.100 -0.033 0.000 0.857 290 P CB 0.269 31.960 31.700 -0.015 0.000 0.787 291 E N -1.836 118.291 120.200 -0.122 0.000 2.478 291 E HA 0.134 4.484 4.350 -0.000 0.000 0.198 291 E C 1.661 178.029 176.600 -0.386 0.000 1.046 291 E CA 1.013 57.260 56.400 -0.256 0.000 0.870 291 E CB -0.676 28.820 29.700 -0.341 0.000 0.818 291 E HN 0.356 nan 8.360 nan 0.000 0.527 292 G N -0.110 108.527 108.800 -0.271 0.000 2.313 292 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.215 292 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.215 292 G C -0.078 174.732 174.900 -0.150 0.000 1.023 292 G CA -0.165 44.813 45.100 -0.202 0.000 0.626 292 G HN 0.318 nan 8.290 nan 0.000 0.503 293 H N 1.749 120.795 119.070 -0.040 0.000 3.193 293 H HA 0.258 4.814 4.556 0.000 0.000 0.306 293 H C 0.336 175.624 175.328 -0.066 0.000 0.960 293 H CA 1.106 57.116 56.048 -0.064 0.000 1.375 293 H CB 0.378 30.083 29.762 -0.095 0.000 1.321 293 H HN 0.568 nan 8.280 nan 0.000 0.578 294 E N 3.100 123.336 120.200 0.059 0.000 2.114 294 E HA 0.317 4.667 4.350 -0.000 0.000 0.266 294 E C -0.477 176.101 176.600 -0.037 0.000 0.896 294 E CA -0.492 55.913 56.400 0.008 0.000 0.750 294 E CB 0.844 30.551 29.700 0.013 0.000 1.121 294 E HN 0.361 nan 8.360 nan 0.000 0.413 295 L N 3.682 124.866 121.223 -0.065 0.000 2.277 295 L HA 0.356 4.696 4.340 -0.000 0.000 0.284 295 L C 0.303 177.088 176.870 -0.141 0.000 1.028 295 L CA -0.810 53.958 54.840 -0.120 0.000 0.835 295 L CB 1.058 43.029 42.059 -0.147 0.000 1.215 295 L HN 0.454 nan 8.230 nan 0.000 0.425 296 T N 1.550 116.013 114.554 -0.153 0.000 2.806 296 T HA 0.517 4.867 4.350 -0.000 0.000 0.290 296 T C -0.221 174.236 174.700 -0.404 0.000 0.966 296 T CA -0.507 61.462 62.100 -0.219 0.000 1.060 296 T CB 1.163 69.994 68.868 -0.062 0.000 0.927 296 T HN 0.212 nan 8.240 nan 0.000 0.485 297 V N 5.529 125.064 119.914 -0.632 0.000 2.347 297 V HA 0.559 4.679 4.120 -0.000 0.000 0.280 297 V C 0.279 176.055 176.094 -0.531 0.000 1.021 297 V CA -0.838 61.052 62.300 -0.682 0.000 0.847 297 V CB 1.059 32.302 31.823 -0.966 0.000 0.990 297 V HN 1.124 nan 8.190 nan 0.000 0.444 298 S N 3.567 119.060 115.700 -0.344 0.000 2.500 298 S HA 0.952 5.422 4.470 -0.000 0.000 0.301 298 S C -0.357 174.206 174.600 -0.062 0.000 1.092 298 S CA -0.487 57.629 58.200 -0.140 0.000 1.030 298 S CB 2.202 65.398 63.200 -0.007 0.000 1.031 298 S HN 1.177 nan 8.310 nan 0.000 0.483 299 A N 2.799 125.613 122.820 -0.009 0.000 2.485 299 A HA 0.926 5.246 4.320 -0.000 0.000 0.292 299 A C -2.203 175.383 177.584 0.004 0.000 1.147 299 A CA -2.159 49.879 52.037 0.002 0.000 0.750 299 A CB 0.704 19.714 19.000 0.017 0.000 1.331 299 A HN 0.568 nan 8.150 nan 0.000 0.419 300 P HA -0.061 nan 4.420 nan 0.000 0.215 300 P C 0.556 177.831 177.300 -0.043 0.000 1.153 300 P CA 2.245 65.348 63.100 0.005 0.000 0.853 300 P CB -0.315 31.393 31.700 0.013 0.000 0.788 301 V N 0.000 119.858 119.914 -0.093 0.000 2.409 301 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 301 V CA 0.000 62.196 62.300 -0.173 0.000 1.235 301 V CB 0.000 31.579 31.823 -0.406 0.000 1.184 301 V HN 0.000 nan 8.190 nan 0.000 0.556