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 3gvh_1_A DATA FIRST_RESID 2 DATA SEQUENCE ARNKIALIGS GMIGGTLAHL AGLKELGDVV LFDIAEGTPQ GKGLDIAESS DATA SEQUENCE PVDGFDAKFT GANDYAAIEG ADVVIVTAGV PRKPGMSRDD LLGINLKVME DATA SEQUENCE QVGAGIKKYA PEAFVICITN PLDAMVWALQ KFSGLPAHKV VGMAGVLDSA DATA SEQUENCE RFRYFLSEEF NVSVEDVTVF VLGGHGDSMV PLARYSTVAG IPLPDLVKMG DATA SEQUENCE WTSQDKLDKI IQRTRDGGAE IVGLLKTGSA FYAPAASAIQ MAESYLKDKK DATA SEQUENCE RVLPVAAQLS GQYGVKDMYV GVPTVIGANG VERIIEIDLD KDEKAQFDKS DATA SEQUENCE VASVAGLCEA CIGIAPSL 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.590 177.584 0.010 0.000 1.274 2 A CA 0.000 52.043 52.037 0.010 0.000 0.836 2 A CB 0.000 19.006 19.000 0.011 0.000 0.831 3 R N 1.335 121.840 120.500 0.008 0.000 2.531 3 R HA 0.352 4.688 4.340 -0.007 0.000 0.273 3 R C -0.165 176.141 176.300 0.009 0.000 1.070 3 R CA -0.834 55.270 56.100 0.006 0.000 1.112 3 R CB 0.468 30.767 30.300 -0.001 0.000 1.049 3 R HN 0.778 nan 8.270 nan 0.000 0.508 4 N N 2.021 120.729 118.700 0.014 0.000 2.374 4 N HA -0.047 4.689 4.740 -0.007 0.000 0.241 4 N C -0.350 175.167 175.510 0.011 0.000 1.262 4 N CA 0.552 53.618 53.050 0.027 0.000 0.880 4 N CB 0.547 39.059 38.487 0.042 0.000 1.105 4 N HN 0.397 nan 8.380 nan 0.000 0.438 5 K N 1.479 121.893 120.400 0.022 0.000 2.345 5 K HA 0.499 4.815 4.320 -0.007 0.000 0.255 5 K C -1.161 175.449 176.600 0.016 0.000 0.934 5 K CA -0.501 55.788 56.287 0.003 0.000 0.801 5 K CB 0.838 33.342 32.500 0.007 0.000 1.137 5 K HN 0.462 nan 8.250 nan 0.000 0.424 6 I N 3.464 124.032 120.570 -0.004 0.000 2.418 6 I HA 0.379 4.544 4.170 -0.007 0.000 0.287 6 I C -0.523 175.601 176.117 0.011 0.000 1.008 6 I CA -0.846 60.463 61.300 0.014 0.000 1.104 6 I CB 1.969 39.978 38.000 0.016 0.000 1.264 6 I HN 0.681 nan 8.210 nan 0.000 0.438 7 A N 7.783 130.615 122.820 0.020 0.000 2.305 7 A HA 0.861 5.176 4.320 -0.007 0.000 0.322 7 A C -0.737 176.870 177.584 0.039 0.000 1.187 7 A CA -0.480 51.575 52.037 0.029 0.000 0.825 7 A CB 0.782 19.794 19.000 0.020 0.000 1.164 7 A HN 0.714 nan 8.150 nan 0.000 0.498 8 L N 3.756 125.018 121.223 0.066 0.000 2.316 8 L HA 0.382 4.718 4.340 -0.007 0.000 0.280 8 L C -0.828 176.116 176.870 0.123 0.000 1.006 8 L CA -0.528 54.358 54.840 0.075 0.000 0.836 8 L CB 1.343 43.448 42.059 0.077 0.000 1.221 8 L HN 0.502 nan 8.230 nan 0.000 0.418 9 I N 3.618 124.260 120.570 0.120 0.000 2.282 9 I HA 0.532 4.698 4.170 -0.007 0.000 0.290 9 I C 0.725 176.951 176.117 0.181 0.000 1.090 9 I CA -0.144 61.283 61.300 0.213 0.000 1.231 9 I CB 0.208 38.295 38.000 0.145 0.000 1.434 9 I HN 0.806 nan 8.210 nan 0.000 0.487 10 G N 3.799 112.700 108.800 0.169 0.000 3.101 10 G HA2 -0.046 3.909 3.960 -0.007 0.000 0.672 10 G HA3 -0.046 3.909 3.960 -0.007 0.000 0.672 10 G C -0.293 174.618 174.900 0.019 0.000 1.331 10 G CA -0.853 44.286 45.100 0.065 0.000 0.925 10 G HN 0.406 nan 8.290 nan 0.000 0.596 11 S N 1.052 116.732 115.700 -0.033 0.000 2.711 11 S HA 0.521 4.986 4.470 -0.007 0.000 0.247 11 S C 1.402 175.954 174.600 -0.080 0.000 1.079 11 S CA 0.317 58.487 58.200 -0.050 0.000 1.050 11 S CB 0.597 63.755 63.200 -0.070 0.000 0.885 11 S HN 1.355 nan 8.310 nan 0.000 0.498 12 G N 1.480 110.230 108.800 -0.083 0.000 2.481 12 G HA2 0.206 4.162 3.960 -0.007 0.000 0.251 12 G HA3 0.206 4.162 3.960 -0.007 0.000 0.251 12 G C 1.067 175.858 174.900 -0.182 0.000 1.492 12 G CA -0.197 44.828 45.100 -0.125 0.000 1.060 12 G HN 0.189 nan 8.290 nan 0.000 0.553 13 M N -0.588 118.840 119.600 -0.287 0.000 2.175 13 M HA 0.066 4.541 4.480 -0.007 0.000 0.264 13 M C 2.558 178.658 176.300 -0.334 0.000 1.063 13 M CA 1.007 55.985 55.300 -0.537 0.000 1.119 13 M CB -0.998 30.963 32.600 -1.066 0.000 1.377 13 M HN 0.420 nan 8.290 nan 0.000 0.415 14 I N -0.766 119.726 120.570 -0.130 0.000 2.233 14 I HA -0.130 4.035 4.170 -0.007 0.000 0.243 14 I C 2.564 178.682 176.117 0.002 0.000 1.093 14 I CA 1.100 62.401 61.300 0.002 0.000 1.380 14 I CB -1.076 36.947 38.000 0.039 0.000 1.067 14 I HN 0.285 nan 8.210 nan 0.000 0.413 15 G N 1.050 109.841 108.800 -0.016 0.000 2.553 15 G HA2 -0.277 3.679 3.960 -0.007 0.000 0.218 15 G HA3 -0.277 3.679 3.960 -0.007 0.000 0.218 15 G C 1.726 176.639 174.900 0.021 0.000 1.195 15 G CA 1.087 46.192 45.100 0.008 0.000 0.779 15 G HN 0.495 nan 8.290 nan 0.000 0.577 16 G N -0.076 108.713 108.800 -0.020 0.000 2.440 16 G HA2 -0.164 3.792 3.960 -0.007 0.000 0.218 16 G HA3 -0.164 3.792 3.960 -0.007 0.000 0.218 16 G C 1.871 176.803 174.900 0.054 0.000 1.154 16 G CA 1.864 46.958 45.100 -0.009 0.000 0.767 16 G HN 0.431 nan 8.290 nan 0.000 0.552 17 T N 1.327 115.915 114.554 0.056 0.000 2.821 17 T HA 0.002 4.348 4.350 -0.007 0.000 0.267 17 T C 2.429 177.212 174.700 0.137 0.000 1.046 17 T CA 0.816 62.997 62.100 0.135 0.000 1.139 17 T CB -0.168 68.774 68.868 0.123 0.000 0.871 17 T HN 0.166 nan 8.240 nan 0.000 0.454 18 L N 0.812 122.095 121.223 0.100 0.000 2.046 18 L HA -0.091 4.245 4.340 -0.007 0.000 0.208 18 L C 3.048 179.992 176.870 0.123 0.000 1.077 18 L CA 1.219 56.115 54.840 0.094 0.000 0.747 18 L CB -0.679 41.424 42.059 0.074 0.000 0.896 18 L HN 0.247 nan 8.230 nan 0.000 0.432 19 A N -1.036 121.878 122.820 0.157 0.000 1.877 19 A HA -0.277 4.039 4.320 -0.007 0.000 0.216 19 A C 2.229 179.994 177.584 0.301 0.000 1.186 19 A CA 1.732 53.921 52.037 0.254 0.000 0.620 19 A CB -0.970 18.183 19.000 0.255 0.000 0.822 19 A HN 0.518 nan 8.150 nan 0.000 0.443 20 H N -0.580 118.540 119.070 0.083 0.000 2.321 20 H HA -0.045 4.507 4.556 -0.008 0.000 0.300 20 H C 2.006 177.331 175.328 -0.004 0.000 1.087 20 H CA 1.427 57.493 56.048 0.029 0.000 1.319 20 H CB -0.062 29.725 29.762 0.043 0.000 1.379 20 H HN 0.399 nan 8.280 nan 0.000 0.501 21 L N 0.191 121.423 121.223 0.015 0.000 2.083 21 L HA -0.149 4.187 4.340 -0.007 0.000 0.209 21 L C 2.997 179.823 176.870 -0.073 0.000 1.083 21 L CA 0.862 55.652 54.840 -0.083 0.000 0.752 21 L CB -0.418 41.633 42.059 -0.012 0.000 0.899 21 L HN 0.357 nan 8.230 nan 0.000 0.433 22 A N 0.062 122.885 122.820 0.007 0.000 1.972 22 A HA -0.104 4.212 4.320 -0.007 0.000 0.219 22 A C 2.353 179.898 177.584 -0.065 0.000 1.169 22 A CA 1.657 53.694 52.037 -0.000 0.000 0.635 22 A CB -1.048 17.980 19.000 0.047 0.000 0.810 22 A HN 0.449 nan 8.150 nan 0.000 0.446 23 G N -0.139 108.628 108.800 -0.054 0.000 2.404 23 G HA2 -0.113 3.843 3.960 -0.007 0.000 0.214 23 G HA3 -0.113 3.843 3.960 -0.007 0.000 0.214 23 G C 1.531 175.786 174.900 -1.076 0.000 1.189 23 G CA 0.898 45.752 45.100 -0.410 0.000 0.789 23 G HN 0.403 nan 8.290 nan 0.000 0.533 24 L N 0.008 120.731 121.223 -0.834 0.000 2.081 24 L HA -0.116 4.220 4.340 -0.007 0.000 0.212 24 L C 2.588 179.284 176.870 -0.289 0.000 1.080 24 L CA 1.430 55.934 54.840 -0.560 0.000 0.754 24 L CB -0.164 41.695 42.059 -0.333 0.000 0.893 24 L HN 0.185 nan 8.230 nan 0.000 0.433 25 K N -0.310 119.961 120.400 -0.214 0.000 2.404 25 K HA 0.070 4.386 4.320 -0.007 0.000 0.194 25 K C -0.120 176.441 176.600 -0.064 0.000 1.023 25 K CA -0.031 56.198 56.287 -0.098 0.000 1.094 25 K CB 0.330 32.793 32.500 -0.062 0.000 0.841 25 K HN 0.164 nan 8.250 nan 0.000 0.523 26 E N 0.480 120.624 120.200 -0.094 0.000 2.389 26 E HA -0.222 4.124 4.350 -0.007 0.000 0.243 26 E C 0.321 176.917 176.600 -0.007 0.000 1.154 26 E CA 0.003 56.393 56.400 -0.016 0.000 0.723 26 E CB -1.646 28.076 29.700 0.037 0.000 1.261 26 E HN 0.364 nan 8.360 nan 0.000 0.390 27 L N -0.904 120.306 121.223 -0.022 0.000 2.395 27 L HA 0.135 4.471 4.340 -0.007 0.000 0.218 27 L C 1.336 178.206 176.870 -0.001 0.000 1.130 27 L CA 0.912 55.752 54.840 -0.001 0.000 0.826 27 L CB -0.088 41.977 42.059 0.011 0.000 0.941 27 L HN 0.466 nan 8.230 nan 0.000 0.451 28 G N -1.039 107.747 108.800 -0.024 0.000 2.340 28 G HA2 -0.068 3.887 3.960 -0.007 0.000 0.282 28 G HA3 -0.068 3.887 3.960 -0.007 0.000 0.282 28 G C -1.757 173.078 174.900 -0.108 0.000 1.312 28 G CA -0.903 44.175 45.100 -0.036 0.000 0.942 28 G HN -0.104 nan 8.290 nan 0.000 0.495 29 D N -0.335 119.994 120.400 -0.119 0.000 2.362 29 D HA 0.477 5.113 4.640 -0.007 0.000 0.242 29 D C 0.151 176.309 176.300 -0.236 0.000 1.132 29 D CA 0.227 54.095 54.000 -0.219 0.000 0.907 29 D CB 1.833 42.551 40.800 -0.136 0.000 1.195 29 D HN 0.346 nan 8.370 nan 0.000 0.429 30 V N 1.693 121.376 119.914 -0.384 0.000 2.604 30 V HA 0.300 4.416 4.120 -0.007 0.000 0.305 30 V C -0.043 175.991 176.094 -0.099 0.000 1.043 30 V CA -0.825 61.340 62.300 -0.225 0.000 0.888 30 V CB 2.183 33.868 31.823 -0.230 0.000 0.995 30 V HN 0.241 nan 8.190 nan 0.000 0.429 31 V N 6.106 126.013 119.914 -0.013 0.000 2.384 31 V HA 0.456 4.571 4.120 -0.007 0.000 0.287 31 V C -0.235 175.905 176.094 0.077 0.000 1.020 31 V CA -0.492 61.830 62.300 0.035 0.000 0.850 31 V CB 1.569 33.407 31.823 0.025 0.000 0.987 31 V HN 0.630 nan 8.190 nan 0.000 0.436 32 L N 5.753 127.032 121.223 0.094 0.000 2.255 32 L HA 0.500 4.835 4.340 -0.007 0.000 0.289 32 L C -0.616 176.302 176.870 0.079 0.000 1.046 32 L CA -0.141 54.752 54.840 0.089 0.000 0.816 32 L CB 0.868 42.972 42.059 0.075 0.000 1.197 32 L HN 0.626 nan 8.230 nan 0.000 0.427 33 F N 4.304 124.219 119.950 -0.059 0.000 2.443 33 F HA 0.572 5.094 4.527 -0.008 0.000 0.335 33 F C -0.383 175.348 175.800 -0.117 0.000 1.104 33 F CA -0.198 57.730 58.000 -0.119 0.000 1.013 33 F CB 1.129 40.026 39.000 -0.172 0.000 1.136 33 F HN 0.416 nan 8.300 nan 0.000 0.470 34 D N 4.034 123.760 120.400 -1.123 0.000 2.622 34 D HA 0.172 4.808 4.640 -0.007 0.000 0.255 34 D C 0.485 176.203 176.300 -0.969 0.000 1.246 34 D CA -0.351 53.137 54.000 -0.853 0.000 0.795 34 D CB 1.855 42.434 40.800 -0.367 0.000 1.369 34 D HN 0.522 nan 8.370 nan 0.000 0.425 35 I N 0.183 120.430 120.570 -0.539 0.000 2.500 35 I HA 0.234 4.400 4.170 -0.007 0.000 0.252 35 I C 1.169 177.138 176.117 -0.247 0.000 1.142 35 I CA 0.445 61.542 61.300 -0.339 0.000 1.451 35 I CB -0.879 37.036 38.000 -0.142 0.000 1.093 35 I HN 0.289 nan 8.210 nan 0.000 0.430 36 A N 2.257 124.950 122.820 -0.213 0.000 2.520 36 A HA 0.153 4.469 4.320 -0.007 0.000 0.245 36 A C 0.284 177.768 177.584 -0.166 0.000 1.072 36 A CA -0.179 51.765 52.037 -0.155 0.000 0.761 36 A CB -0.429 18.496 19.000 -0.126 0.000 1.004 36 A HN 0.505 nan 8.150 nan 0.000 0.499 37 E N 1.122 121.247 120.200 -0.125 0.000 2.289 37 E HA 0.418 4.764 4.350 -0.007 0.000 0.278 37 E C 1.119 177.662 176.600 -0.095 0.000 1.032 37 E CA 0.578 56.911 56.400 -0.111 0.000 0.854 37 E CB 0.818 30.468 29.700 -0.083 0.000 1.046 37 E HN 1.169 nan 8.360 nan 0.000 0.409 38 G N 2.952 111.697 108.800 -0.091 0.000 2.420 38 G HA2 -0.359 3.597 3.960 -0.007 0.000 0.221 38 G HA3 -0.359 3.597 3.960 -0.007 0.000 0.221 38 G C 1.305 176.159 174.900 -0.077 0.000 1.117 38 G CA 0.370 45.426 45.100 -0.074 0.000 0.657 38 G HN 0.524 nan 8.290 nan 0.000 0.512 39 T N 3.199 117.699 114.554 -0.091 0.000 2.652 39 T HA -0.032 4.314 4.350 -0.007 0.000 0.267 39 T C 0.269 174.918 174.700 -0.085 0.000 1.039 39 T CA 2.394 64.440 62.100 -0.090 0.000 1.153 39 T CB -0.928 67.878 68.868 -0.102 0.000 0.863 39 T HN 0.545 nan 8.240 nan 0.000 0.428 40 P HA -0.033 nan 4.420 nan 0.000 0.219 40 P C 1.281 178.556 177.300 -0.040 0.000 1.150 40 P CA 1.205 64.261 63.100 -0.073 0.000 0.814 40 P CB -0.036 31.599 31.700 -0.110 0.000 0.787 41 Q N 0.097 119.867 119.800 -0.049 0.000 2.084 41 Q HA -0.044 4.292 4.340 -0.007 0.000 0.202 41 Q C 2.544 178.529 176.000 -0.025 0.000 0.978 41 Q CA 2.099 57.886 55.803 -0.027 0.000 0.844 41 Q CB -1.529 27.189 28.738 -0.035 0.000 0.898 41 Q HN 0.280 nan 8.270 nan 0.000 0.426 42 G N 0.731 109.506 108.800 -0.042 0.000 2.404 42 G HA2 -0.245 3.711 3.960 -0.007 0.000 0.215 42 G HA3 -0.245 3.711 3.960 -0.007 0.000 0.215 42 G C 1.235 176.102 174.900 -0.055 0.000 1.174 42 G CA 0.634 45.706 45.100 -0.047 0.000 0.780 42 G HN 0.204 nan 8.290 nan 0.000 0.537 43 K N 0.286 120.651 120.400 -0.058 0.000 2.057 43 K HA -0.041 4.275 4.320 -0.007 0.000 0.207 43 K C 2.778 179.334 176.600 -0.074 0.000 1.049 43 K CA 0.945 57.189 56.287 -0.072 0.000 0.931 43 K CB -0.472 31.990 32.500 -0.063 0.000 0.714 43 K HN 0.269 nan 8.250 nan 0.000 0.440 44 G N 1.837 110.628 108.800 -0.015 0.000 2.440 44 G HA2 -0.251 3.705 3.960 -0.007 0.000 0.218 44 G HA3 -0.251 3.705 3.960 -0.007 0.000 0.218 44 G C 1.456 176.346 174.900 -0.017 0.000 1.154 44 G CA 0.565 45.694 45.100 0.048 0.000 0.767 44 G HN 0.149 nan 8.290 nan 0.000 0.552 45 L N 0.832 122.043 121.223 -0.020 0.000 2.072 45 L HA 0.067 4.402 4.340 -0.007 0.000 0.205 45 L C 2.214 179.035 176.870 -0.082 0.000 1.079 45 L CA 2.305 57.128 54.840 -0.028 0.000 0.752 45 L CB -0.664 41.384 42.059 -0.019 0.000 0.906 45 L HN 0.199 nan 8.230 nan 0.000 0.436 46 D N -0.196 120.144 120.400 -0.100 0.000 2.106 46 D HA -0.243 4.393 4.640 -0.007 0.000 0.191 46 D C 2.187 178.378 176.300 -0.182 0.000 0.997 46 D CA 2.061 55.988 54.000 -0.122 0.000 0.834 46 D CB -0.173 40.556 40.800 -0.119 0.000 0.956 46 D HN 0.482 nan 8.370 nan 0.000 0.448 47 I N 0.445 120.850 120.570 -0.275 0.000 2.226 47 I HA -0.251 3.914 4.170 -0.007 0.000 0.245 47 I C 2.537 178.395 176.117 -0.432 0.000 1.100 47 I CA 1.056 62.109 61.300 -0.412 0.000 1.374 47 I CB -0.380 37.227 38.000 -0.654 0.000 1.057 47 I HN 0.019 nan 8.210 nan 0.000 0.413 48 A N 0.607 123.176 122.820 -0.418 0.000 1.902 48 A HA -0.231 4.084 4.320 -0.007 0.000 0.217 48 A C 2.176 179.697 177.584 -0.105 0.000 1.181 48 A CA 1.721 53.667 52.037 -0.152 0.000 0.623 48 A CB -0.599 18.442 19.000 0.069 0.000 0.818 48 A HN 0.461 nan 8.150 nan 0.000 0.443 49 E N 0.088 120.225 120.200 -0.105 0.000 2.268 49 E HA -0.124 4.222 4.350 -0.007 0.000 0.195 49 E C 2.168 178.707 176.600 -0.102 0.000 0.995 49 E CA 1.095 57.443 56.400 -0.086 0.000 0.836 49 E CB -0.130 29.529 29.700 -0.069 0.000 0.763 49 E HN 0.798 nan 8.360 nan 0.000 0.491 50 S N 0.436 116.067 115.700 -0.115 0.000 2.461 50 S HA -0.114 4.352 4.470 -0.007 0.000 0.228 50 S C 2.076 176.567 174.600 -0.182 0.000 1.005 50 S CA 0.953 59.103 58.200 -0.084 0.000 0.942 50 S CB -0.120 63.074 63.200 -0.010 0.000 0.776 50 S HN 0.250 nan 8.310 nan 0.000 0.514 51 S N 3.074 118.559 115.700 -0.357 0.000 2.383 51 S HA 0.031 4.496 4.470 -0.007 0.000 0.229 51 S C -0.735 173.513 174.600 -0.587 0.000 1.030 51 S CA 0.978 58.627 58.200 -0.919 0.000 1.002 51 S CB -2.032 60.641 63.200 -0.878 0.000 0.829 51 S HN 0.473 nan 8.310 nan 0.000 0.467 52 P HA 0.064 nan 4.420 nan 0.000 0.222 52 P C 1.526 178.747 177.300 -0.131 0.000 1.147 52 P CA 0.492 63.485 63.100 -0.180 0.000 0.790 52 P CB -0.170 31.465 31.700 -0.108 0.000 0.780 53 V N 0.209 120.052 119.914 -0.118 0.000 2.358 53 V HA -0.191 3.924 4.120 -0.007 0.000 0.246 53 V C 1.848 177.929 176.094 -0.022 0.000 1.047 53 V CA 2.039 64.311 62.300 -0.047 0.000 1.035 53 V CB -0.819 30.996 31.823 -0.014 0.000 0.658 53 V HN 0.147 nan 8.190 nan 0.000 0.452 54 D N -1.028 119.353 120.400 -0.033 0.000 2.355 54 D HA 0.160 4.796 4.640 -0.007 0.000 0.206 54 D C 1.720 178.054 176.300 0.056 0.000 1.010 54 D CA 1.166 55.211 54.000 0.075 0.000 0.875 54 D CB 0.959 41.922 40.800 0.272 0.000 0.966 54 D HN 0.518 nan 8.370 nan 0.000 0.512 55 G N 1.634 110.380 108.800 -0.089 0.000 2.131 55 G HA2 -0.232 3.724 3.960 -0.007 0.000 0.223 55 G HA3 -0.232 3.724 3.960 -0.007 0.000 0.223 55 G C 0.198 175.118 174.900 0.034 0.000 0.990 55 G CA 0.124 45.199 45.100 -0.041 0.000 0.671 55 G HN 0.326 nan 8.290 nan 0.000 0.521 56 F N 0.510 120.502 119.950 0.070 0.000 2.384 56 F HA 0.735 5.257 4.527 -0.007 0.000 0.338 56 F C -0.181 175.679 175.800 0.099 0.000 1.103 56 F CA -2.009 56.041 58.000 0.084 0.000 1.157 56 F CB 1.050 40.114 39.000 0.106 0.000 1.167 56 F HN -0.052 nan 8.300 nan 0.000 0.529 57 D N 3.092 123.650 120.400 0.264 0.000 2.427 57 D HA 0.549 5.184 4.640 -0.007 0.000 0.226 57 D C -0.820 175.612 176.300 0.219 0.000 1.076 57 D CA 0.026 54.131 54.000 0.176 0.000 0.849 57 D CB 1.702 42.559 40.800 0.095 0.000 1.052 57 D HN 0.882 nan 8.370 nan 0.000 0.515 58 A N 2.679 125.658 122.820 0.266 0.000 2.547 58 A HA 0.440 4.756 4.320 -0.007 0.000 0.297 58 A C -0.547 177.064 177.584 0.045 0.000 1.056 58 A CA -0.852 51.252 52.037 0.112 0.000 0.688 58 A CB 1.695 20.753 19.000 0.097 0.000 1.282 58 A HN 0.288 nan 8.150 nan 0.000 0.400 59 K N 0.608 120.932 120.400 -0.126 0.000 2.174 59 K HA 0.591 4.907 4.320 -0.007 0.000 0.275 59 K C -1.610 174.778 176.600 -0.355 0.000 1.015 59 K CA 0.214 56.452 56.287 -0.081 0.000 0.933 59 K CB 0.837 33.312 32.500 -0.042 0.000 1.025 59 K HN 0.496 nan 8.250 nan 0.000 0.463 60 F N 0.739 120.727 119.950 0.063 0.000 2.499 60 F HA 0.238 4.760 4.527 -0.007 0.000 0.333 60 F C -0.133 175.686 175.800 0.031 0.000 1.138 60 F CA -0.722 57.311 58.000 0.055 0.000 0.945 60 F CB 2.130 41.172 39.000 0.070 0.000 1.181 60 F HN 0.283 nan 8.300 nan 0.000 0.435 61 T N 2.166 116.799 114.554 0.132 0.000 2.792 61 T HA 0.573 4.919 4.350 -0.007 0.000 0.280 61 T C 0.211 174.953 174.700 0.070 0.000 0.990 61 T CA -0.834 61.312 62.100 0.078 0.000 0.960 61 T CB 1.552 70.440 68.868 0.034 0.000 0.939 61 T HN 0.751 nan 8.240 nan 0.000 0.439 62 G N 1.426 110.253 108.800 0.045 0.000 2.377 62 G HA2 0.655 4.610 3.960 -0.007 0.000 0.299 62 G HA3 0.655 4.610 3.960 -0.007 0.000 0.299 62 G C -0.804 174.086 174.900 -0.017 0.000 1.150 62 G CA -0.616 44.489 45.100 0.008 0.000 0.847 62 G HN 0.978 nan 8.290 nan 0.000 0.501 63 A N 1.670 124.467 122.820 -0.039 0.000 2.515 63 A HA 0.648 4.963 4.320 -0.007 0.000 0.298 63 A C -0.082 177.389 177.584 -0.188 0.000 1.059 63 A CA -0.934 51.078 52.037 -0.043 0.000 0.698 63 A CB 1.385 20.413 19.000 0.046 0.000 1.289 63 A HN 0.625 nan 8.150 nan 0.000 0.404 64 N N 0.185 118.775 118.700 -0.184 0.000 2.234 64 N HA 0.240 4.975 4.740 -0.007 0.000 0.227 64 N C -1.154 174.320 175.510 -0.060 0.000 1.151 64 N CA -0.055 52.797 53.050 -0.330 0.000 0.865 64 N CB 0.802 39.148 38.487 -0.235 0.000 1.066 64 N HN 0.690 nan 8.380 nan 0.000 0.515 65 D N -1.381 119.093 120.400 0.124 0.000 2.780 65 D HA 0.172 4.808 4.640 -0.007 0.000 0.242 65 D C 0.135 176.439 176.300 0.006 0.000 1.135 65 D CA -0.711 53.366 54.000 0.127 0.000 0.859 65 D CB 0.971 41.788 40.800 0.028 0.000 1.530 65 D HN -0.118 nan 8.370 nan 0.000 0.493 66 Y N 2.373 122.637 120.300 -0.061 0.000 2.274 66 Y HA -0.048 4.498 4.550 -0.008 0.000 0.290 66 Y C 2.409 177.884 175.900 -0.708 0.000 1.145 66 Y CA 1.430 59.309 58.100 -0.368 0.000 1.203 66 Y CB -0.386 37.985 38.460 -0.149 0.000 0.984 66 Y HN 0.607 nan 8.280 nan 0.000 0.533 67 A N 0.234 122.543 122.820 -0.850 0.000 2.032 67 A HA -0.232 4.084 4.320 -0.007 0.000 0.221 67 A C 2.442 179.719 177.584 -0.511 0.000 1.165 67 A CA 1.710 53.037 52.037 -1.183 0.000 0.645 67 A CB -1.156 17.523 19.000 -0.534 0.000 0.807 67 A HN 0.425 nan 8.150 nan 0.000 0.453 68 A N 0.394 123.050 122.820 -0.274 0.000 2.076 68 A HA -0.069 4.247 4.320 -0.007 0.000 0.220 68 A C 1.951 179.476 177.584 -0.099 0.000 1.160 68 A CA 1.365 53.327 52.037 -0.124 0.000 0.653 68 A CB -0.741 18.237 19.000 -0.038 0.000 0.801 68 A HN 1.130 nan 8.150 nan 0.000 0.455 69 I N -2.584 117.909 120.570 -0.129 0.000 3.684 69 I HA 0.181 4.346 4.170 -0.007 0.000 0.304 69 I C 0.537 176.651 176.117 -0.004 0.000 1.278 69 I CA -0.138 61.135 61.300 -0.046 0.000 1.272 69 I CB -0.327 37.657 38.000 -0.025 0.000 1.029 69 I HN 0.251 nan 8.210 nan 0.000 0.458 70 E N 2.290 122.475 120.200 -0.026 0.000 2.529 70 E HA 0.083 4.429 4.350 -0.007 0.000 0.259 70 E C 1.342 177.975 176.600 0.056 0.000 0.966 70 E CA 1.091 57.532 56.400 0.067 0.000 0.937 70 E CB 0.195 29.938 29.700 0.072 0.000 0.923 70 E HN 0.617 nan 8.360 nan 0.000 0.468 71 G N 2.739 111.583 108.800 0.073 0.000 2.166 71 G HA2 -0.356 3.600 3.960 -0.007 0.000 0.260 71 G HA3 -0.356 3.600 3.960 -0.007 0.000 0.260 71 G C 0.330 175.259 174.900 0.048 0.000 0.986 71 G CA 0.187 45.320 45.100 0.055 0.000 0.683 71 G HN 0.889 nan 8.290 nan 0.000 0.527 72 A N 0.131 122.978 122.820 0.044 0.000 2.567 72 A HA 0.419 4.735 4.320 -0.007 0.000 0.240 72 A C 1.332 178.950 177.584 0.056 0.000 1.053 72 A CA 0.969 53.029 52.037 0.039 0.000 0.755 72 A CB 0.258 19.274 19.000 0.027 0.000 0.978 72 A HN 0.364 nan 8.150 nan 0.000 0.507 73 D N 0.975 121.421 120.400 0.077 0.000 2.234 73 D HA 0.024 4.659 4.640 -0.007 0.000 0.205 73 D C 0.078 176.452 176.300 0.124 0.000 0.962 73 D CA 1.326 55.406 54.000 0.133 0.000 0.855 73 D CB 0.180 41.081 40.800 0.169 0.000 0.951 73 D HN 0.275 nan 8.370 nan 0.000 0.500 74 V N 1.277 121.238 119.914 0.078 0.000 2.760 74 V HA 0.272 4.387 4.120 -0.007 0.000 0.309 74 V C -0.289 175.803 176.094 -0.003 0.000 1.077 74 V CA -0.797 61.523 62.300 0.032 0.000 0.910 74 V CB 2.889 34.769 31.823 0.095 0.000 1.008 74 V HN -0.255 nan 8.190 nan 0.000 0.424 75 V N 5.690 125.569 119.914 -0.058 0.000 2.495 75 V HA 0.572 4.687 4.120 -0.007 0.000 0.298 75 V C -0.416 175.630 176.094 -0.079 0.000 1.031 75 V CA -0.445 61.824 62.300 -0.051 0.000 0.871 75 V CB 1.915 33.705 31.823 -0.054 0.000 0.988 75 V HN 0.687 nan 8.190 nan 0.000 0.432 76 I N 4.787 125.336 120.570 -0.035 0.000 2.410 76 I HA 0.425 4.591 4.170 -0.007 0.000 0.286 76 I C -0.685 175.427 176.117 -0.008 0.000 1.009 76 I CA -0.775 60.503 61.300 -0.037 0.000 1.111 76 I CB 2.021 40.018 38.000 -0.006 0.000 1.262 76 I HN 0.273 nan 8.210 nan 0.000 0.443 77 V N 5.203 125.104 119.914 -0.022 0.000 2.350 77 V HA 0.227 4.342 4.120 -0.007 0.000 0.276 77 V C 0.963 177.068 176.094 0.019 0.000 1.028 77 V CA -0.177 62.128 62.300 0.009 0.000 0.860 77 V CB 1.145 32.963 31.823 -0.008 0.000 0.990 77 V HN 0.916 nan 8.190 nan 0.000 0.453 78 T N 0.875 115.453 114.554 0.039 0.000 3.040 78 T HA 0.398 4.744 4.350 -0.007 0.000 0.266 78 T C 0.663 175.389 174.700 0.042 0.000 1.005 78 T CA 0.403 62.524 62.100 0.035 0.000 0.906 78 T CB 0.458 69.343 68.868 0.029 0.000 1.082 78 T HN 0.722 nan 8.240 nan 0.000 0.531 79 A N 0.614 123.472 122.820 0.064 0.000 2.477 79 A HA 0.719 5.035 4.320 -0.007 0.000 0.246 79 A C 0.948 178.566 177.584 0.057 0.000 1.078 79 A CA 0.434 52.515 52.037 0.073 0.000 0.770 79 A CB -0.509 18.569 19.000 0.130 0.000 1.011 79 A HN 1.320 nan 8.150 nan 0.000 0.494 80 G N -0.469 108.358 108.800 0.044 0.000 2.356 80 G HA2 0.469 4.424 3.960 -0.007 0.000 0.288 80 G HA3 0.469 4.424 3.960 -0.007 0.000 0.288 80 G C -1.448 173.466 174.900 0.024 0.000 1.302 80 G CA -0.071 45.052 45.100 0.038 0.000 0.887 80 G HN 1.288 nan 8.290 nan 0.000 0.521 81 V N 1.891 121.820 119.914 0.024 0.000 2.864 81 V HA 0.796 4.912 4.120 -0.007 0.000 0.314 81 V C -1.737 174.368 176.094 0.018 0.000 1.073 81 V CA -1.109 61.201 62.300 0.016 0.000 0.956 81 V CB 2.170 34.002 31.823 0.015 0.000 1.023 81 V HN 0.820 nan 8.190 nan 0.000 0.435 82 P HA 0.384 nan 4.420 nan 0.000 0.281 82 P C -0.537 176.772 177.300 0.016 0.000 1.281 82 P CA -0.633 62.476 63.100 0.016 0.000 0.811 82 P CB 0.699 32.406 31.700 0.012 0.000 1.154 83 R N -0.564 119.946 120.500 0.017 0.000 3.247 83 R HA 0.469 4.805 4.340 -0.007 0.000 0.212 83 R C 0.715 177.022 176.300 0.012 0.000 1.604 83 R CA -0.150 55.960 56.100 0.015 0.000 1.279 83 R CB -1.869 28.441 30.300 0.016 0.000 1.277 83 R HN 0.707 nan 8.270 nan 0.000 0.669 84 K N 2.249 122.655 120.400 0.010 0.000 2.281 84 K HA 0.552 4.867 4.320 -0.007 0.000 0.272 84 K C -2.081 174.523 176.600 0.006 0.000 1.048 84 K CA -1.282 55.009 56.287 0.007 0.000 0.898 84 K CB 1.236 33.740 32.500 0.005 0.000 1.128 84 K HN 0.500 nan 8.250 nan 0.000 0.460 85 P HA 0.157 nan 4.420 nan 0.000 0.219 85 P C 0.679 177.983 177.300 0.007 0.000 1.129 85 P CA 0.499 63.603 63.100 0.006 0.000 0.910 85 P CB 0.831 32.534 31.700 0.005 0.000 0.853 86 G N 0.229 109.032 108.800 0.006 0.000 4.190 86 G HA2 0.588 4.543 3.960 -0.007 0.000 0.328 86 G HA3 0.588 4.543 3.960 -0.007 0.000 0.328 86 G C -0.182 174.722 174.900 0.006 0.000 1.364 86 G CA -0.085 45.018 45.100 0.006 0.000 1.259 86 G HN 0.268 nan 8.290 nan 0.000 0.525 87 M N 0.397 120.001 119.600 0.007 0.000 2.573 87 M HA 0.827 5.303 4.480 -0.007 0.000 0.309 87 M C 0.862 177.168 176.300 0.009 0.000 1.202 87 M CA -0.830 54.474 55.300 0.008 0.000 0.975 87 M CB 1.057 33.662 32.600 0.009 0.000 1.600 87 M HN 0.590 nan 8.290 nan 0.000 0.479 88 S N 0.102 115.808 115.700 0.010 0.000 2.573 88 S HA 0.166 4.631 4.470 -0.007 0.000 0.277 88 S C 1.399 176.006 174.600 0.012 0.000 1.346 88 S CA -0.018 58.188 58.200 0.010 0.000 1.034 88 S CB 0.338 63.544 63.200 0.011 0.000 0.879 88 S HN 0.942 nan 8.310 nan 0.000 0.528 89 R N 1.722 122.229 120.500 0.011 0.000 2.092 89 R HA -0.084 4.251 4.340 -0.007 0.000 0.231 89 R C 0.966 177.276 176.300 0.017 0.000 1.119 89 R CA 2.100 58.208 56.100 0.013 0.000 0.970 89 R CB -0.928 29.377 30.300 0.008 0.000 0.864 89 R HN 0.728 nan 8.270 nan 0.000 0.440 90 D N 0.533 120.943 120.400 0.017 0.000 2.183 90 D HA -0.074 4.562 4.640 -0.007 0.000 0.203 90 D C 1.755 178.070 176.300 0.025 0.000 0.969 90 D CA 1.562 55.575 54.000 0.022 0.000 0.842 90 D CB -0.279 40.533 40.800 0.019 0.000 0.957 90 D HN 0.520 nan 8.370 nan 0.000 0.484 91 D N 0.712 121.125 120.400 0.021 0.000 2.087 91 D HA -0.171 4.465 4.640 -0.007 0.000 0.192 91 D C 2.004 178.319 176.300 0.025 0.000 0.993 91 D CA 1.365 55.377 54.000 0.021 0.000 0.828 91 D CB -0.812 39.998 40.800 0.016 0.000 0.968 91 D HN 0.106 nan 8.370 nan 0.000 0.448 92 L N 0.033 121.271 121.223 0.024 0.000 1.990 92 L HA -0.106 4.229 4.340 -0.007 0.000 0.213 92 L C 2.673 179.566 176.870 0.038 0.000 1.072 92 L CA 1.682 56.539 54.840 0.028 0.000 0.755 92 L CB -0.418 41.657 42.059 0.026 0.000 0.889 92 L HN 0.426 nan 8.230 nan 0.000 0.432 93 L N -1.022 120.226 121.223 0.041 0.000 2.083 93 L HA -0.152 4.184 4.340 -0.007 0.000 0.209 93 L C 2.527 179.437 176.870 0.066 0.000 1.083 93 L CA 1.213 56.087 54.840 0.057 0.000 0.752 93 L CB -1.544 40.549 42.059 0.056 0.000 0.899 93 L HN 0.506 nan 8.230 nan 0.000 0.433 94 G N 0.508 109.340 108.800 0.053 0.000 2.421 94 G HA2 -0.203 3.753 3.960 -0.007 0.000 0.216 94 G HA3 -0.203 3.753 3.960 -0.007 0.000 0.216 94 G C 1.592 176.520 174.900 0.046 0.000 1.171 94 G CA 0.632 45.763 45.100 0.052 0.000 0.775 94 G HN 0.258 nan 8.290 nan 0.000 0.543 95 I N 0.974 121.567 120.570 0.038 0.000 2.163 95 I HA -0.140 4.026 4.170 -0.007 0.000 0.240 95 I C 2.421 178.562 176.117 0.040 0.000 1.081 95 I CA 0.967 62.286 61.300 0.032 0.000 1.353 95 I CB -0.201 37.815 38.000 0.026 0.000 1.054 95 I HN 0.041 nan 8.210 nan 0.000 0.407 96 N N 0.722 119.453 118.700 0.051 0.000 2.270 96 N HA -0.062 4.674 4.740 -0.007 0.000 0.181 96 N C 1.891 177.453 175.510 0.087 0.000 1.016 96 N CA 1.018 54.105 53.050 0.061 0.000 0.870 96 N CB -0.316 38.206 38.487 0.059 0.000 0.979 96 N HN 0.295 nan 8.380 nan 0.000 0.431 97 L N 0.567 121.857 121.223 0.112 0.000 2.093 97 L HA -0.144 4.192 4.340 -0.007 0.000 0.208 97 L C 2.327 179.266 176.870 0.116 0.000 1.085 97 L CA 1.050 56.008 54.840 0.196 0.000 0.755 97 L CB -0.250 41.944 42.059 0.226 0.000 0.904 97 L HN 0.088 nan 8.230 nan 0.000 0.435 98 K N 0.196 120.615 120.400 0.031 0.000 2.026 98 K HA -0.138 4.177 4.320 -0.007 0.000 0.208 98 K C 1.835 178.390 176.600 -0.076 0.000 1.048 98 K CA 1.605 57.858 56.287 -0.058 0.000 0.929 98 K CB -0.452 32.034 32.500 -0.024 0.000 0.713 98 K HN 0.026 nan 8.250 nan 0.000 0.439 99 V N 0.986 120.897 119.914 -0.004 0.000 2.287 99 V HA -0.286 3.829 4.120 -0.007 0.000 0.248 99 V C 2.422 178.520 176.094 0.007 0.000 1.053 99 V CA 1.893 64.206 62.300 0.022 0.000 1.027 99 V CB -0.517 31.338 31.823 0.053 0.000 0.646 99 V HN 0.391 nan 8.190 nan 0.000 0.447 100 M N -0.565 119.058 119.600 0.039 0.000 2.213 100 M HA -0.176 4.299 4.480 -0.007 0.000 0.263 100 M C 2.126 178.407 176.300 -0.031 0.000 1.062 100 M CA 1.576 56.928 55.300 0.087 0.000 1.105 100 M CB -1.170 31.573 32.600 0.239 0.000 1.385 100 M HN 0.517 nan 8.290 nan 0.000 0.417 101 E N 0.025 119.993 120.200 -0.386 0.000 2.047 101 E HA -0.195 4.151 4.350 -0.007 0.000 0.191 101 E C 1.991 178.340 176.600 -0.417 0.000 0.987 101 E CA 1.099 56.983 56.400 -0.860 0.000 0.799 101 E CB 0.136 29.160 29.700 -1.127 0.000 0.752 101 E HN 0.565 nan 8.360 nan 0.000 0.449 102 Q N -0.063 119.581 119.800 -0.260 0.000 2.030 102 Q HA -0.171 4.164 4.340 -0.007 0.000 0.204 102 Q C 2.363 178.174 176.000 -0.315 0.000 0.986 102 Q CA 1.866 57.554 55.803 -0.192 0.000 0.843 102 Q CB -0.129 28.600 28.738 -0.015 0.000 0.904 102 Q HN 0.196 nan 8.270 nan 0.000 0.420 103 V N 0.804 120.616 119.914 -0.170 0.000 2.282 103 V HA -0.264 3.851 4.120 -0.007 0.000 0.249 103 V C 2.255 178.189 176.094 -0.266 0.000 1.057 103 V CA 2.068 64.256 62.300 -0.187 0.000 1.032 103 V CB -1.310 30.511 31.823 -0.004 0.000 0.645 103 V HN 0.603 nan 8.190 nan 0.000 0.447 104 G N -0.662 108.031 108.800 -0.178 0.000 2.422 104 G HA2 -0.210 3.746 3.960 -0.007 0.000 0.218 104 G HA3 -0.210 3.746 3.960 -0.007 0.000 0.218 104 G C 1.753 176.537 174.900 -0.193 0.000 1.146 104 G CA 1.082 46.105 45.100 -0.129 0.000 0.769 104 G HN 0.631 nan 8.290 nan 0.000 0.547 105 A N 0.903 123.561 122.820 -0.270 0.000 1.898 105 A HA 0.181 4.497 4.320 -0.007 0.000 0.216 105 A C 2.720 180.092 177.584 -0.353 0.000 1.181 105 A CA 2.042 53.912 52.037 -0.279 0.000 0.620 105 A CB -1.108 17.729 19.000 -0.272 0.000 0.819 105 A HN 0.520 nan 8.150 nan 0.000 0.442 106 G N 0.223 108.664 108.800 -0.597 0.000 2.459 106 G HA2 -0.240 3.716 3.960 -0.007 0.000 0.217 106 G HA3 -0.240 3.716 3.960 -0.007 0.000 0.217 106 G C 1.532 176.303 174.900 -0.214 0.000 1.183 106 G CA 1.281 45.980 45.100 -0.667 0.000 0.776 106 G HN 0.484 nan 8.290 nan 0.000 0.552 107 I N 0.378 120.824 120.570 -0.206 0.000 2.252 107 I HA -0.106 4.059 4.170 -0.007 0.000 0.245 107 I C 2.686 178.750 176.117 -0.088 0.000 1.102 107 I CA 1.294 62.540 61.300 -0.091 0.000 1.385 107 I CB -0.219 37.726 38.000 -0.092 0.000 1.064 107 I HN 0.135 nan 8.210 nan 0.000 0.414 108 K N 1.517 121.840 120.400 -0.129 0.000 2.063 108 K HA -0.269 4.047 4.320 -0.007 0.000 0.208 108 K C 2.217 178.725 176.600 -0.152 0.000 1.048 108 K CA 1.733 57.948 56.287 -0.120 0.000 0.928 108 K CB -0.019 32.408 32.500 -0.122 0.000 0.713 108 K HN 0.167 nan 8.250 nan 0.000 0.442 109 K N -0.930 119.326 120.400 -0.240 0.000 2.031 109 K HA -0.126 4.190 4.320 -0.007 0.000 0.205 109 K C 1.590 177.958 176.600 -0.387 0.000 1.049 109 K CA 1.386 57.426 56.287 -0.412 0.000 0.939 109 K CB 0.032 32.095 32.500 -0.728 0.000 0.717 109 K HN 0.145 nan 8.250 nan 0.000 0.438 110 Y N -1.416 118.850 120.300 -0.057 0.000 2.535 110 Y HA 0.350 4.896 4.550 -0.008 0.000 0.266 110 Y C 0.584 176.469 175.900 -0.024 0.000 1.088 110 Y CA 0.087 58.170 58.100 -0.029 0.000 1.285 110 Y CB 1.065 39.517 38.460 -0.013 0.000 1.166 110 Y HN 0.035 nan 8.280 nan 0.000 0.525 111 A N 0.483 123.361 122.820 0.097 0.000 3.308 111 A HA 0.372 4.688 4.320 -0.007 0.000 0.275 111 A C -2.010 175.581 177.584 0.012 0.000 0.950 111 A CA -0.853 51.216 52.037 0.053 0.000 0.987 111 A CB -0.041 18.987 19.000 0.047 0.000 1.146 111 A HN -0.021 nan 8.150 nan 0.000 0.488 112 P HA -0.106 nan 4.420 nan 0.000 0.221 112 P C 0.469 177.767 177.300 -0.003 0.000 1.150 112 P CA 1.183 64.274 63.100 -0.016 0.000 0.800 112 P CB 0.409 32.096 31.700 -0.021 0.000 0.787 113 E N -0.522 119.689 120.200 0.018 0.000 2.463 113 E HA 0.240 4.586 4.350 -0.007 0.000 0.193 113 E C 0.911 177.541 176.600 0.049 0.000 1.041 113 E CA -0.360 56.062 56.400 0.037 0.000 0.879 113 E CB -0.138 29.594 29.700 0.055 0.000 0.997 113 E HN 0.163 nan 8.360 nan 0.000 0.478 114 A N 1.179 124.012 122.820 0.022 0.000 2.466 114 A HA 0.169 4.485 4.320 -0.007 0.000 0.238 114 A C -0.282 177.286 177.584 -0.026 0.000 1.074 114 A CA -0.268 51.773 52.037 0.007 0.000 0.774 114 A CB -0.013 18.976 19.000 -0.018 0.000 1.015 114 A HN 0.161 nan 8.150 nan 0.000 0.498 115 F N 2.756 122.497 119.950 -0.349 0.000 2.424 115 F HA 0.490 5.012 4.527 -0.007 0.000 0.356 115 F C -0.242 175.376 175.800 -0.303 0.000 1.110 115 F CA -0.708 56.983 58.000 -0.515 0.000 1.161 115 F CB 0.818 39.073 39.000 -1.241 0.000 1.115 115 F HN 0.241 nan 8.300 nan 0.000 0.507 116 V N 8.238 127.809 119.914 -0.571 0.000 2.398 116 V HA 0.374 4.490 4.120 -0.007 0.000 0.286 116 V C 0.065 175.778 176.094 -0.634 0.000 1.026 116 V CA -0.715 61.304 62.300 -0.467 0.000 0.868 116 V CB 1.440 33.104 31.823 -0.264 0.000 0.982 116 V HN 0.558 nan 8.190 nan 0.000 0.443 117 I N 4.548 124.841 120.570 -0.462 0.000 2.354 117 I HA 0.342 4.507 4.170 -0.007 0.000 0.286 117 I C -0.052 175.952 176.117 -0.189 0.000 1.007 117 I CA -0.167 60.919 61.300 -0.357 0.000 1.167 117 I CB 1.407 39.242 38.000 -0.274 0.000 1.320 117 I HN 0.618 nan 8.210 nan 0.000 0.458 118 C N 7.202 126.404 119.300 -0.163 0.000 2.369 118 C HA 0.510 4.965 4.460 -0.007 0.000 0.358 118 C C 1.345 176.302 174.990 -0.056 0.000 1.274 118 C CA -0.218 58.739 59.018 -0.102 0.000 1.935 118 C CB -0.158 27.509 27.740 -0.122 0.000 2.431 118 C HN 0.861 nan 8.230 nan 0.000 0.545 119 I N 2.688 123.246 120.570 -0.020 0.000 4.244 119 I HA 0.048 4.214 4.170 -0.007 0.000 0.318 119 I C 1.148 177.283 176.117 0.030 0.000 1.282 119 I CA 0.262 61.571 61.300 0.015 0.000 1.276 119 I CB -0.324 37.693 38.000 0.029 0.000 1.183 119 I HN 0.603 nan 8.210 nan 0.000 0.431 120 T N 2.891 117.459 114.554 0.022 0.000 2.891 120 T HA -0.041 4.305 4.350 -0.007 0.000 0.296 120 T C 0.115 174.837 174.700 0.038 0.000 1.025 120 T CA 0.577 62.697 62.100 0.032 0.000 1.149 120 T CB -0.176 68.711 68.868 0.031 0.000 1.007 120 T HN 0.222 nan 8.240 nan 0.000 0.528 121 N N 3.584 122.313 118.700 0.049 0.000 2.515 121 N HA 0.314 5.049 4.740 -0.007 0.000 0.279 121 N C -2.433 173.105 175.510 0.046 0.000 1.164 121 N CA -1.591 51.492 53.050 0.054 0.000 0.982 121 N CB 0.738 39.264 38.487 0.064 0.000 1.170 121 N HN 0.382 nan 8.380 nan 0.000 0.474 122 P HA -0.039 nan 4.420 nan 0.000 0.276 122 P C 0.579 177.893 177.300 0.024 0.000 1.253 122 P CA -0.195 62.928 63.100 0.038 0.000 0.766 122 P CB 0.912 32.627 31.700 0.024 0.000 0.845 123 L N 4.079 125.312 121.223 0.016 0.000 1.970 123 L HA -0.171 4.165 4.340 -0.007 0.000 0.212 123 L C 1.434 178.287 176.870 -0.028 0.000 1.071 123 L CA 2.255 57.087 54.840 -0.013 0.000 0.751 123 L CB -0.994 41.038 42.059 -0.045 0.000 0.889 123 L HN 0.365 nan 8.230 nan 0.000 0.432 124 D N -0.108 120.268 120.400 -0.040 0.000 2.144 124 D HA -0.166 4.469 4.640 -0.007 0.000 0.199 124 D C 2.027 178.331 176.300 0.007 0.000 0.984 124 D CA 1.415 55.401 54.000 -0.023 0.000 0.834 124 D CB 0.275 41.041 40.800 -0.057 0.000 0.955 124 D HN 0.499 nan 8.370 nan 0.000 0.465 125 A N 1.209 124.029 122.820 0.001 0.000 1.874 125 A HA -0.099 4.217 4.320 -0.007 0.000 0.214 125 A C 2.207 179.894 177.584 0.172 0.000 1.189 125 A CA 0.869 52.950 52.037 0.074 0.000 0.615 125 A CB -0.267 18.749 19.000 0.026 0.000 0.830 125 A HN 0.010 nan 8.150 nan 0.000 0.443 126 M N -0.418 119.228 119.600 0.078 0.000 2.108 126 M HA -0.099 4.377 4.480 -0.007 0.000 0.261 126 M C 2.244 178.533 176.300 -0.018 0.000 1.066 126 M CA 1.401 56.734 55.300 0.055 0.000 1.107 126 M CB -1.414 31.209 32.600 0.038 0.000 1.356 126 M HN 0.312 nan 8.290 nan 0.000 0.406 127 V N -1.050 118.810 119.914 -0.091 0.000 2.427 127 V HA -0.242 3.873 4.120 -0.007 0.000 0.248 127 V C 2.083 177.900 176.094 -0.460 0.000 1.051 127 V CA 1.651 63.782 62.300 -0.282 0.000 1.048 127 V CB -0.499 31.104 31.823 -0.366 0.000 0.666 127 V HN 0.648 nan 8.190 nan 0.000 0.456 128 W N 1.018 122.017 121.300 -0.501 0.000 2.358 128 W HA -0.151 4.505 4.660 -0.007 0.000 0.303 128 W C 2.296 178.663 176.519 -0.254 0.000 1.208 128 W CA 2.525 59.676 57.345 -0.324 0.000 1.274 128 W CB -0.467 28.955 29.460 -0.063 0.000 1.138 128 W HN 0.274 nan 8.180 nan 0.000 0.515 129 A N 0.194 122.868 122.820 -0.244 0.000 1.930 129 A HA -0.163 4.153 4.320 -0.007 0.000 0.217 129 A C 1.936 179.210 177.584 -0.515 0.000 1.175 129 A CA 1.701 53.372 52.037 -0.610 0.000 0.627 129 A CB -1.128 17.720 19.000 -0.253 0.000 0.815 129 A HN 0.447 nan 8.150 nan 0.000 0.443 130 L N 0.183 121.277 121.223 -0.215 0.000 2.056 130 L HA -0.184 4.152 4.340 -0.007 0.000 0.207 130 L C 2.552 179.329 176.870 -0.154 0.000 1.078 130 L CA 2.739 57.526 54.840 -0.089 0.000 0.749 130 L CB -0.681 41.326 42.059 -0.087 0.000 0.901 130 L HN 0.598 nan 8.230 nan 0.000 0.433 131 Q N -0.632 119.019 119.800 -0.248 0.000 2.230 131 Q HA -0.172 4.164 4.340 -0.007 0.000 0.202 131 Q C 1.979 177.864 176.000 -0.193 0.000 0.963 131 Q CA 1.682 57.384 55.803 -0.168 0.000 0.866 131 Q CB -0.446 28.253 28.738 -0.065 0.000 0.931 131 Q HN 0.455 nan 8.270 nan 0.000 0.452 132 K N -0.554 119.624 120.400 -0.369 0.000 2.031 132 K HA -0.023 4.292 4.320 -0.007 0.000 0.205 132 K C 1.597 178.065 176.600 -0.221 0.000 1.049 132 K CA 1.279 57.328 56.287 -0.396 0.000 0.939 132 K CB -0.153 31.923 32.500 -0.708 0.000 0.717 132 K HN 0.164 nan 8.250 nan 0.000 0.438 133 F N 1.071 120.896 119.950 -0.208 0.000 2.186 133 F HA -0.172 4.350 4.527 -0.008 0.000 0.299 133 F C 2.723 178.437 175.800 -0.144 0.000 1.090 133 F CA 1.327 59.230 58.000 -0.162 0.000 1.307 133 F CB -0.826 38.082 39.000 -0.153 0.000 1.019 133 F HN 0.071 nan 8.300 nan 0.000 0.489 134 S N -0.969 114.761 115.700 0.050 0.000 2.425 134 S HA 0.223 4.689 4.470 -0.007 0.000 0.225 134 S C 2.019 176.594 174.600 -0.041 0.000 1.024 134 S CA 0.696 58.881 58.200 -0.026 0.000 0.951 134 S CB -0.381 62.787 63.200 -0.054 0.000 0.796 134 S HN 0.551 nan 8.310 nan 0.000 0.498 135 G N 0.718 109.492 108.800 -0.043 0.000 2.162 135 G HA2 -0.214 3.742 3.960 -0.007 0.000 0.260 135 G HA3 -0.214 3.742 3.960 -0.007 0.000 0.260 135 G C -0.097 174.784 174.900 -0.032 0.000 0.976 135 G CA 0.323 45.399 45.100 -0.040 0.000 0.655 135 G HN 0.506 nan 8.290 nan 0.000 0.533 136 L N 1.533 122.732 121.223 -0.039 0.000 2.467 136 L HA 0.429 4.765 4.340 -0.007 0.000 0.270 136 L C -1.371 175.490 176.870 -0.015 0.000 1.205 136 L CA -1.392 53.428 54.840 -0.035 0.000 0.828 136 L CB -0.009 42.017 42.059 -0.054 0.000 1.101 136 L HN -0.053 nan 8.230 nan 0.000 0.479 137 P HA 0.041 nan 4.420 nan 0.000 0.266 137 P C -0.222 177.090 177.300 0.020 0.000 1.195 137 P CA -0.010 63.106 63.100 0.026 0.000 0.768 137 P CB 0.582 32.300 31.700 0.029 0.000 0.838 138 A N 3.205 126.095 122.820 0.117 0.000 1.930 138 A HA -0.208 4.108 4.320 -0.007 0.000 0.217 138 A C 1.744 179.441 177.584 0.189 0.000 1.175 138 A CA 1.800 53.939 52.037 0.170 0.000 0.627 138 A CB -1.780 17.303 19.000 0.139 0.000 0.815 138 A HN 0.817 nan 8.150 nan 0.000 0.443 139 H N -2.107 117.036 119.070 0.122 0.000 2.568 139 H HA 0.151 4.703 4.556 -0.007 0.000 0.281 139 H C 1.035 176.503 175.328 0.234 0.000 1.028 139 H CA 1.308 57.446 56.048 0.150 0.000 1.199 139 H CB 0.138 29.963 29.762 0.106 0.000 1.352 139 H HN 0.169 nan 8.280 nan 0.000 0.605 140 K N 0.821 121.137 120.400 -0.139 0.000 2.413 140 K HA 0.264 4.580 4.320 -0.007 0.000 0.204 140 K C -0.839 175.761 176.600 0.000 0.000 1.041 140 K CA -0.049 56.235 56.287 -0.004 0.000 1.082 140 K CB 1.611 34.002 32.500 -0.182 0.000 0.871 140 K HN 0.171 nan 8.250 nan 0.000 0.535 141 V N 1.866 121.787 119.914 0.012 0.000 2.482 141 V HA 0.393 4.508 4.120 -0.007 0.000 0.295 141 V C -0.412 175.701 176.094 0.031 0.000 1.026 141 V CA -1.096 61.153 62.300 -0.085 0.000 0.856 141 V CB 1.964 33.758 31.823 -0.048 0.000 1.001 141 V HN -0.008 nan 8.190 nan 0.000 0.424 142 V N 1.689 121.517 119.914 -0.145 0.000 3.130 142 V HA 1.064 5.180 4.120 -0.007 0.000 0.310 142 V C 0.101 176.133 176.094 -0.103 0.000 1.158 142 V CA -0.555 61.747 62.300 0.002 0.000 1.029 142 V CB 2.069 33.921 31.823 0.049 0.000 1.057 142 V HN 0.914 nan 8.190 nan 0.000 0.436 143 G N 2.360 111.151 108.800 -0.016 0.000 2.379 143 G HA2 0.580 4.535 3.960 -0.007 0.000 0.327 143 G HA3 0.580 4.535 3.960 -0.007 0.000 0.327 143 G C -0.552 174.344 174.900 -0.007 0.000 1.145 143 G CA -0.781 44.293 45.100 -0.043 0.000 0.905 143 G HN 0.809 nan 8.290 nan 0.000 0.466 144 M N 2.924 122.517 119.600 -0.012 0.000 2.084 144 M HA 0.567 5.043 4.480 -0.007 0.000 0.351 144 M C 0.244 176.558 176.300 0.023 0.000 1.240 144 M CA -0.367 54.945 55.300 0.021 0.000 1.083 144 M CB 0.872 33.492 32.600 0.033 0.000 1.593 144 M HN 0.635 nan 8.290 nan 0.000 0.463 145 A N 4.231 127.055 122.820 0.007 0.000 1.546 145 A HA 0.320 4.635 4.320 -0.007 0.000 0.212 145 A C 1.414 179.027 177.584 0.049 0.000 1.754 145 A CA 0.546 52.546 52.037 -0.062 0.000 1.318 145 A CB -1.008 17.747 19.000 -0.408 0.000 1.228 145 A HN 0.735 nan 8.150 nan 0.000 0.426 146 G N 0.430 109.238 108.800 0.012 0.000 2.476 146 G HA2 -0.116 3.839 3.960 -0.007 0.000 0.218 146 G HA3 -0.116 3.839 3.960 -0.007 0.000 0.218 146 G C 1.452 176.400 174.900 0.078 0.000 1.164 146 G CA 1.864 46.993 45.100 0.048 0.000 0.768 146 G HN 0.497 nan 8.290 nan 0.000 0.560 147 V N 0.688 120.644 119.914 0.070 0.000 2.392 147 V HA -0.157 3.959 4.120 -0.007 0.000 0.249 147 V C 2.684 178.825 176.094 0.079 0.000 1.059 147 V CA 1.690 64.030 62.300 0.067 0.000 1.051 147 V CB -0.465 31.395 31.823 0.061 0.000 0.658 147 V HN 0.368 nan 8.190 nan 0.000 0.455 148 L N 0.349 121.634 121.223 0.104 0.000 2.017 148 L HA -0.147 4.189 4.340 -0.007 0.000 0.208 148 L C 2.137 179.065 176.870 0.097 0.000 1.073 148 L CA 2.083 56.982 54.840 0.097 0.000 0.745 148 L CB -0.993 41.145 42.059 0.132 0.000 0.894 148 L HN 0.290 nan 8.230 nan 0.000 0.432 149 D N -1.053 119.442 120.400 0.158 0.000 2.117 149 D HA -0.193 4.442 4.640 -0.007 0.000 0.197 149 D C 2.334 178.735 176.300 0.169 0.000 0.987 149 D CA 1.546 55.640 54.000 0.157 0.000 0.829 149 D CB -0.157 40.761 40.800 0.197 0.000 0.961 149 D HN 0.462 nan 8.370 nan 0.000 0.460 150 S N 0.407 116.205 115.700 0.163 0.000 2.368 150 S HA -0.161 4.304 4.470 -0.007 0.000 0.225 150 S C 2.091 176.762 174.600 0.118 0.000 1.030 150 S CA 1.637 59.944 58.200 0.177 0.000 0.999 150 S CB -0.149 63.119 63.200 0.113 0.000 0.844 150 S HN 0.233 nan 8.310 nan 0.000 0.459 151 A N 2.075 124.934 122.820 0.065 0.000 1.883 151 A HA -0.111 4.204 4.320 -0.007 0.000 0.217 151 A C 2.326 179.887 177.584 -0.039 0.000 1.186 151 A CA 1.535 53.581 52.037 0.016 0.000 0.624 151 A CB -0.717 18.282 19.000 -0.001 0.000 0.822 151 A HN 0.640 nan 8.150 nan 0.000 0.444 152 R N -1.955 118.493 120.500 -0.086 0.000 2.073 152 R HA -0.122 4.214 4.340 -0.007 0.000 0.234 152 R C 2.069 178.088 176.300 -0.468 0.000 1.134 152 R CA 1.550 57.431 56.100 -0.365 0.000 0.952 152 R CB -0.617 29.534 30.300 -0.248 0.000 0.850 152 R HN 0.564 nan 8.270 nan 0.000 0.433 153 F N 2.165 121.998 119.950 -0.195 0.000 2.102 153 F HA -0.148 4.376 4.527 -0.005 0.000 0.298 153 F C 2.172 177.972 175.800 -0.000 0.000 1.105 153 F CA 1.477 59.486 58.000 0.014 0.000 1.239 153 F CB -0.445 38.610 39.000 0.091 0.000 0.991 153 F HN -0.144 nan 8.300 nan 0.000 0.474 154 R N -1.472 119.043 120.500 0.025 0.000 2.091 154 R HA -0.252 4.083 4.340 -0.007 0.000 0.238 154 R C 2.211 178.509 176.300 -0.004 0.000 1.136 154 R CA 1.917 57.987 56.100 -0.050 0.000 0.959 154 R CB -1.106 29.188 30.300 -0.010 0.000 0.856 154 R HN 0.403 nan 8.270 nan 0.000 0.437 155 Y N 0.794 121.003 120.300 -0.151 0.000 2.165 155 Y HA -0.249 4.294 4.550 -0.011 0.000 0.286 155 Y C 1.756 177.646 175.900 -0.018 0.000 1.155 155 Y CA 1.395 59.408 58.100 -0.144 0.000 1.164 155 Y CB -0.323 37.986 38.460 -0.251 0.000 0.978 155 Y HN -0.101 nan 8.280 nan 0.000 0.513 156 F N -0.157 119.721 119.950 -0.120 0.000 2.134 156 F HA -0.178 4.350 4.527 0.001 0.000 0.299 156 F C 2.301 177.947 175.800 -0.256 0.000 1.097 156 F CA 1.108 58.980 58.000 -0.214 0.000 1.264 156 F CB -1.366 37.645 39.000 0.019 0.000 1.001 156 F HN 0.056 nan 8.300 nan 0.000 0.479 157 L N -0.149 121.072 121.223 -0.003 0.000 2.131 157 L HA -0.205 4.131 4.340 -0.007 0.000 0.210 157 L C 2.586 179.316 176.870 -0.234 0.000 1.092 157 L CA 1.506 56.201 54.840 -0.241 0.000 0.759 157 L CB -0.837 41.131 42.059 -0.152 0.000 0.903 157 L HN 0.247 nan 8.230 nan 0.000 0.435 158 S N -1.044 114.591 115.700 -0.107 0.000 2.387 158 S HA -0.154 4.312 4.470 -0.007 0.000 0.226 158 S C 1.743 176.292 174.600 -0.086 0.000 1.026 158 S CA 0.731 58.919 58.200 -0.021 0.000 0.972 158 S CB -0.219 62.983 63.200 0.002 0.000 0.814 158 S HN 0.438 nan 8.310 nan 0.000 0.477 159 E N 1.050 121.110 120.200 -0.234 0.000 2.028 159 E HA -0.171 4.175 4.350 -0.007 0.000 0.191 159 E C 2.177 178.686 176.600 -0.151 0.000 0.988 159 E CA 1.358 57.632 56.400 -0.210 0.000 0.799 159 E CB -0.219 29.300 29.700 -0.303 0.000 0.755 159 E HN 0.590 nan 8.360 nan 0.000 0.447 160 E N 0.209 120.270 120.200 -0.230 0.000 2.097 160 E HA -0.193 4.153 4.350 -0.007 0.000 0.196 160 E C 1.359 177.868 176.600 -0.151 0.000 1.000 160 E CA 1.411 57.646 56.400 -0.274 0.000 0.804 160 E CB -0.106 29.285 29.700 -0.515 0.000 0.740 160 E HN 0.168 nan 8.360 nan 0.000 0.454 161 F N -0.407 119.560 119.950 0.029 0.000 2.746 161 F HA 0.274 4.800 4.527 -0.003 0.000 0.297 161 F C 0.862 176.613 175.800 -0.082 0.000 1.113 161 F CA 0.370 58.377 58.000 0.011 0.000 1.367 161 F CB -0.681 38.443 39.000 0.207 0.000 1.111 161 F HN -0.035 nan 8.300 nan 0.000 0.590 162 N N 0.749 119.504 118.700 0.092 0.000 2.738 162 N HA -0.170 4.566 4.740 -0.007 0.000 0.249 162 N C -0.793 174.746 175.510 0.048 0.000 1.047 162 N CA 0.752 53.820 53.050 0.030 0.000 0.707 162 N CB -1.119 37.358 38.487 -0.016 0.000 0.937 162 N HN 0.191 nan 8.380 nan 0.000 0.545 163 V N -3.444 116.535 119.914 0.109 0.000 3.046 163 V HA 0.781 4.897 4.120 -0.007 0.000 0.316 163 V C 0.819 176.970 176.094 0.096 0.000 1.104 163 V CA -0.475 61.891 62.300 0.109 0.000 1.006 163 V CB 1.585 33.515 31.823 0.180 0.000 1.058 163 V HN 0.266 nan 8.190 nan 0.000 0.440 164 S N 0.399 116.147 115.700 0.081 0.000 2.558 164 S HA 0.055 4.521 4.470 -0.007 0.000 0.291 164 S C 1.281 175.929 174.600 0.081 0.000 1.306 164 S CA 0.099 58.341 58.200 0.071 0.000 1.056 164 S CB 0.886 64.121 63.200 0.058 0.000 0.836 164 S HN 2.014 nan 8.310 nan 0.000 0.504 165 V N 2.842 122.804 119.914 0.080 0.000 2.720 165 V HA -0.096 4.020 4.120 -0.007 0.000 0.256 165 V C 1.783 177.913 176.094 0.060 0.000 1.082 165 V CA 1.982 64.329 62.300 0.080 0.000 1.101 165 V CB -0.967 30.913 31.823 0.094 0.000 0.693 165 V HN 0.907 nan 8.190 nan 0.000 0.479 166 E N 0.283 120.515 120.200 0.053 0.000 2.274 166 E HA -0.111 4.235 4.350 -0.007 0.000 0.194 166 E C 1.170 177.795 176.600 0.041 0.000 0.996 166 E CA 1.098 57.523 56.400 0.041 0.000 0.840 166 E CB -0.089 29.631 29.700 0.034 0.000 0.772 166 E HN 0.692 nan 8.360 nan 0.000 0.491 167 D N 0.429 120.861 120.400 0.054 0.000 2.340 167 D HA 0.049 4.685 4.640 -0.007 0.000 0.217 167 D C -0.236 176.098 176.300 0.057 0.000 1.081 167 D CA 0.188 54.220 54.000 0.053 0.000 0.842 167 D CB 0.913 41.751 40.800 0.064 0.000 0.934 167 D HN -0.077 nan 8.370 nan 0.000 0.511 168 V N 0.944 120.893 119.914 0.059 0.000 2.427 168 V HA 0.318 4.434 4.120 -0.007 0.000 0.286 168 V C 0.487 176.587 176.094 0.010 0.000 1.034 168 V CA -0.193 62.134 62.300 0.046 0.000 0.893 168 V CB 1.938 33.793 31.823 0.053 0.000 0.982 168 V HN -0.117 nan 8.190 nan 0.000 0.452 169 T N 4.347 118.899 114.554 -0.004 0.000 2.841 169 T HA 0.681 5.027 4.350 -0.007 0.000 0.283 169 T C -0.514 174.174 174.700 -0.021 0.000 1.000 169 T CA -0.418 61.683 62.100 0.003 0.000 0.977 169 T CB 1.687 70.571 68.868 0.026 0.000 0.979 169 T HN 0.763 nan 8.240 nan 0.000 0.446 170 V N 0.821 120.734 119.914 -0.002 0.000 2.962 170 V HA 0.833 4.948 4.120 -0.007 0.000 0.313 170 V C -1.434 174.778 176.094 0.197 0.000 1.099 170 V CA -1.217 61.102 62.300 0.031 0.000 0.971 170 V CB 2.073 33.810 31.823 -0.144 0.000 1.028 170 V HN 0.818 nan 8.190 nan 0.000 0.430 171 F N 4.390 124.439 119.950 0.164 0.000 2.434 171 F HA 0.765 5.287 4.527 -0.008 0.000 0.355 171 F C -0.362 175.565 175.800 0.211 0.000 1.115 171 F CA -0.575 57.537 58.000 0.187 0.000 1.010 171 F CB 1.615 40.755 39.000 0.234 0.000 1.234 171 F HN 0.772 nan 8.300 nan 0.000 0.439 172 V N 6.267 126.266 119.914 0.142 0.000 2.735 172 V HA 0.759 4.875 4.120 -0.007 0.000 0.310 172 V C -1.586 174.559 176.094 0.085 0.000 1.061 172 V CA -0.625 61.791 62.300 0.194 0.000 0.913 172 V CB 1.888 33.825 31.823 0.189 0.000 1.005 172 V HN 0.740 nan 8.190 nan 0.000 0.428 173 L N 4.351 125.665 121.223 0.152 0.000 2.279 173 L HA 1.000 5.335 4.340 -0.007 0.000 0.262 173 L C 0.961 177.881 176.870 0.082 0.000 1.019 173 L CA -0.091 54.828 54.840 0.131 0.000 0.823 173 L CB 1.863 44.065 42.059 0.238 0.000 1.358 173 L HN 1.338 nan 8.230 nan 0.000 0.432 174 G N 0.064 108.881 108.800 0.029 0.000 2.598 174 G HA2 -0.026 3.929 3.960 -0.007 0.000 0.244 174 G HA3 -0.026 3.929 3.960 -0.007 0.000 0.244 174 G C -0.075 174.781 174.900 -0.073 0.000 1.302 174 G CA -0.286 44.772 45.100 -0.070 0.000 0.903 174 G HN 1.075 nan 8.290 nan 0.000 0.575 175 G N -2.357 106.382 108.800 -0.100 0.000 2.990 175 G HA2 0.641 4.597 3.960 -0.007 0.000 0.208 175 G HA3 0.641 4.597 3.960 -0.007 0.000 0.208 175 G C -0.204 174.640 174.900 -0.093 0.000 1.334 175 G CA -0.100 44.901 45.100 -0.164 0.000 1.024 175 G HN 0.847 nan 8.290 nan 0.000 0.574 176 H N -0.687 118.382 119.070 -0.002 0.000 2.660 176 H HA 0.438 4.991 4.556 -0.005 0.000 0.374 176 H C 1.423 176.747 175.328 -0.008 0.000 1.291 176 H CA 0.525 56.574 56.048 0.002 0.000 1.437 176 H CB 0.502 30.270 29.762 0.009 0.000 1.509 176 H HN 1.057 nan 8.280 nan 0.000 0.614 177 G N 1.359 110.243 108.800 0.141 0.000 2.596 177 G HA2 -0.376 3.580 3.960 -0.007 0.000 0.304 177 G HA3 -0.376 3.580 3.960 -0.007 0.000 0.304 177 G C 0.880 175.797 174.900 0.027 0.000 1.189 177 G CA 0.761 45.898 45.100 0.061 0.000 0.986 177 G HN 0.606 nan 8.290 nan 0.000 0.548 178 D N 0.930 121.337 120.400 0.012 0.000 2.317 178 D HA 0.080 4.715 4.640 -0.007 0.000 0.211 178 D C 2.708 178.998 176.300 -0.016 0.000 0.966 178 D CA 1.635 55.632 54.000 -0.006 0.000 0.876 178 D CB -0.179 40.615 40.800 -0.011 0.000 0.927 178 D HN 0.557 nan 8.370 nan 0.000 0.519 179 S N -0.648 115.042 115.700 -0.017 0.000 2.562 179 S HA 0.010 4.475 4.470 -0.007 0.000 0.221 179 S C 0.984 175.561 174.600 -0.038 0.000 0.975 179 S CA -0.294 57.878 58.200 -0.046 0.000 0.918 179 S CB -0.126 63.035 63.200 -0.065 0.000 0.772 179 S HN 0.123 nan 8.310 nan 0.000 0.531 180 M N 2.454 122.052 119.600 -0.004 0.000 2.228 180 M HA 0.265 4.741 4.480 -0.007 0.000 0.351 180 M C -1.449 174.862 176.300 0.019 0.000 1.233 180 M CA 0.114 55.423 55.300 0.014 0.000 1.129 180 M CB 0.869 33.486 32.600 0.029 0.000 1.604 180 M HN 0.060 nan 8.290 nan 0.000 0.457 181 V N 7.858 127.804 119.914 0.054 0.000 2.320 181 V HA 0.381 4.496 4.120 -0.007 0.000 0.268 181 V C -2.222 173.955 176.094 0.138 0.000 1.021 181 V CA -1.249 61.105 62.300 0.090 0.000 0.813 181 V CB 0.757 32.661 31.823 0.137 0.000 1.054 181 V HN 0.733 nan 8.190 nan 0.000 0.444 182 P HA 0.380 nan 4.420 nan 0.000 0.282 182 P C -0.997 176.425 177.300 0.202 0.000 1.249 182 P CA -0.491 62.727 63.100 0.197 0.000 0.806 182 P CB 2.004 33.771 31.700 0.112 0.000 0.984 183 L N 2.601 123.989 121.223 0.275 0.000 2.335 183 L HA 0.339 4.674 4.340 -0.007 0.000 0.268 183 L C 1.666 178.641 176.870 0.176 0.000 1.037 183 L CA -0.255 54.660 54.840 0.125 0.000 0.895 183 L CB 0.233 42.250 42.059 -0.069 0.000 1.266 183 L HN 0.435 nan 8.230 nan 0.000 0.439 184 A N 3.774 126.696 122.820 0.170 0.000 1.948 184 A HA -0.218 4.098 4.320 -0.007 0.000 0.220 184 A C 2.243 179.894 177.584 0.110 0.000 1.177 184 A CA 2.065 54.213 52.037 0.185 0.000 0.636 184 A CB -0.430 18.668 19.000 0.164 0.000 0.815 184 A HN 0.818 nan 8.150 nan 0.000 0.449 185 R N -2.974 117.544 120.500 0.030 0.000 2.235 185 R HA -0.047 4.289 4.340 -0.007 0.000 0.213 185 R C 0.593 176.995 176.300 0.169 0.000 1.059 185 R CA 1.242 57.353 56.100 0.018 0.000 0.997 185 R CB -0.280 29.961 30.300 -0.098 0.000 0.884 185 R HN 0.441 nan 8.270 nan 0.000 0.462 186 Y N 1.108 121.373 120.300 -0.059 0.000 2.607 186 Y HA 0.424 4.969 4.550 -0.007 0.000 0.266 186 Y C -0.097 175.847 175.900 0.074 0.000 1.178 186 Y CA -1.383 56.672 58.100 -0.075 0.000 1.226 186 Y CB 0.508 38.744 38.460 -0.374 0.000 1.144 186 Y HN -0.035 nan 8.280 nan 0.000 0.528 187 S N 0.110 115.940 115.700 0.216 0.000 2.509 187 S HA 0.683 5.148 4.470 -0.007 0.000 0.297 187 S C 0.306 174.937 174.600 0.051 0.000 1.118 187 S CA -0.515 57.763 58.200 0.129 0.000 1.074 187 S CB 2.199 65.455 63.200 0.093 0.000 1.038 187 S HN 0.322 nan 8.310 nan 0.000 0.498 188 T N -1.363 113.197 114.554 0.010 0.000 2.843 188 T HA 0.657 5.003 4.350 -0.007 0.000 0.302 188 T C -1.392 173.288 174.700 -0.033 0.000 1.232 188 T CA -0.704 61.378 62.100 -0.029 0.000 1.009 188 T CB 0.931 69.779 68.868 -0.033 0.000 1.254 188 T HN 0.271 nan 8.240 nan 0.000 0.504 189 V N 2.384 122.236 119.914 -0.104 0.000 2.357 189 V HA 0.684 4.800 4.120 -0.007 0.000 0.284 189 V C 1.153 177.193 176.094 -0.089 0.000 1.018 189 V CA 0.034 62.289 62.300 -0.076 0.000 0.841 189 V CB 0.128 31.872 31.823 -0.132 0.000 0.991 189 V HN 1.885 nan 8.190 nan 0.000 0.437 190 A N 4.192 126.996 122.820 -0.027 0.000 2.798 190 A HA -0.053 4.262 4.320 -0.007 0.000 0.282 190 A C 1.805 179.361 177.584 -0.046 0.000 1.464 190 A CA 1.481 53.504 52.037 -0.023 0.000 0.844 190 A CB -1.575 17.419 19.000 -0.009 0.000 1.006 190 A HN 2.571 nan 8.150 nan 0.000 0.577 191 G N -2.569 106.200 108.800 -0.053 0.000 2.195 191 G HA2 -0.224 3.731 3.960 -0.007 0.000 0.246 191 G HA3 -0.224 3.731 3.960 -0.007 0.000 0.246 191 G C 0.147 174.998 174.900 -0.083 0.000 0.984 191 G CA 0.216 45.282 45.100 -0.056 0.000 0.633 191 G HN 1.468 nan 8.290 nan 0.000 0.525 192 I N 3.323 123.813 120.570 -0.133 0.000 2.363 192 I HA 0.273 4.439 4.170 -0.007 0.000 0.292 192 I C -1.806 174.203 176.117 -0.181 0.000 1.075 192 I CA -2.040 59.147 61.300 -0.188 0.000 1.333 192 I CB 0.948 38.758 38.000 -0.317 0.000 1.415 192 I HN -0.102 nan 8.210 nan 0.000 0.502 193 P HA 0.064 nan 4.420 nan 0.000 0.269 193 P C 0.967 178.209 177.300 -0.098 0.000 1.209 193 P CA -0.191 62.869 63.100 -0.066 0.000 0.776 193 P CB 0.731 32.422 31.700 -0.016 0.000 0.876 194 L N 3.415 124.618 121.223 -0.034 0.000 2.043 194 L HA -0.181 4.154 4.340 -0.007 0.000 0.212 194 L C -0.576 176.290 176.870 -0.007 0.000 1.075 194 L CA 2.305 57.147 54.840 0.003 0.000 0.752 194 L CB -2.248 39.880 42.059 0.114 0.000 0.891 194 L HN 0.396 nan 8.230 nan 0.000 0.432 195 P HA -0.150 nan 4.420 nan 0.000 0.216 195 P C 0.836 178.110 177.300 -0.043 0.000 1.150 195 P CA 1.406 64.504 63.100 -0.003 0.000 0.843 195 P CB -0.012 31.688 31.700 -0.000 0.000 0.787 196 D N -1.121 119.225 120.400 -0.089 0.000 2.149 196 D HA -0.062 4.574 4.640 -0.007 0.000 0.201 196 D C 1.972 178.140 176.300 -0.220 0.000 0.972 196 D CA 0.831 54.752 54.000 -0.132 0.000 0.835 196 D CB -0.753 39.960 40.800 -0.145 0.000 0.966 196 D HN 0.161 nan 8.370 nan 0.000 0.476 197 L N 0.121 121.150 121.223 -0.323 0.000 2.093 197 L HA -0.121 4.215 4.340 -0.007 0.000 0.208 197 L C 2.393 179.151 176.870 -0.187 0.000 1.085 197 L CA 0.549 55.063 54.840 -0.543 0.000 0.755 197 L CB -0.379 41.220 42.059 -0.767 0.000 0.904 197 L HN -0.036 nan 8.230 nan 0.000 0.435 198 V N -0.003 119.891 119.914 -0.033 0.000 2.343 198 V HA -0.298 3.818 4.120 -0.007 0.000 0.247 198 V C 2.509 178.628 176.094 0.042 0.000 1.051 198 V CA 1.741 64.081 62.300 0.067 0.000 1.036 198 V CB -0.507 31.363 31.823 0.080 0.000 0.654 198 V HN 0.404 nan 8.190 nan 0.000 0.451 199 K N -0.606 119.792 120.400 -0.004 0.000 2.103 199 K HA -0.144 4.171 4.320 -0.007 0.000 0.207 199 K C 1.949 178.559 176.600 0.018 0.000 1.048 199 K CA 1.635 57.923 56.287 0.002 0.000 0.930 199 K CB -0.218 32.270 32.500 -0.019 0.000 0.716 199 K HN 0.398 nan 8.250 nan 0.000 0.444 200 M N -0.909 118.692 119.600 0.002 0.000 2.618 200 M HA 0.048 4.524 4.480 -0.007 0.000 0.240 200 M C 0.913 177.324 176.300 0.185 0.000 1.123 200 M CA 0.774 56.113 55.300 0.065 0.000 1.060 200 M CB 0.787 33.393 32.600 0.011 0.000 1.535 200 M HN 0.410 nan 8.290 nan 0.000 0.507 201 G N -1.323 107.587 108.800 0.183 0.000 2.157 201 G HA2 -0.222 3.733 3.960 -0.007 0.000 0.239 201 G HA3 -0.222 3.733 3.960 -0.007 0.000 0.239 201 G C 0.294 175.381 174.900 0.312 0.000 0.982 201 G CA 0.034 45.257 45.100 0.205 0.000 0.650 201 G HN 0.491 nan 8.290 nan 0.000 0.527 202 W N 0.436 121.759 121.300 0.038 0.000 2.363 202 W HA 0.345 5.000 4.660 -0.009 0.000 0.296 202 W C 1.716 178.388 176.519 0.256 0.000 1.212 202 W CA 1.760 59.159 57.345 0.090 0.000 1.260 202 W CB -0.391 28.999 29.460 -0.116 0.000 1.131 202 W HN 0.439 nan 8.180 nan 0.000 0.530 203 T N -1.965 112.881 114.554 0.487 0.000 2.731 203 T HA 0.433 4.778 4.350 -0.007 0.000 0.300 203 T C -0.486 174.344 174.700 0.217 0.000 1.283 203 T CA -0.361 61.937 62.100 0.330 0.000 1.005 203 T CB 0.690 69.776 68.868 0.365 0.000 1.420 203 T HN -0.198 nan 8.240 nan 0.000 0.503 204 S N 0.959 116.747 115.700 0.145 0.000 2.687 204 S HA 0.405 4.870 4.470 -0.007 0.000 0.283 204 S C 0.998 175.657 174.600 0.098 0.000 1.170 204 S CA -0.424 57.839 58.200 0.105 0.000 1.008 204 S CB 1.542 64.784 63.200 0.071 0.000 1.026 204 S HN 0.710 nan 8.310 nan 0.000 0.541 205 Q N 0.652 120.499 119.800 0.078 0.000 2.124 205 Q HA -0.117 4.219 4.340 -0.007 0.000 0.202 205 Q C 1.125 177.158 176.000 0.055 0.000 0.977 205 Q CA 2.177 58.021 55.803 0.069 0.000 0.850 205 Q CB -0.624 28.145 28.738 0.052 0.000 0.901 205 Q HN 0.826 nan 8.270 nan 0.000 0.429 206 D N -0.349 120.076 120.400 0.042 0.000 2.144 206 D HA -0.114 4.522 4.640 -0.007 0.000 0.199 206 D C 1.592 177.906 176.300 0.022 0.000 0.984 206 D CA 1.076 55.092 54.000 0.026 0.000 0.834 206 D CB 0.008 40.819 40.800 0.018 0.000 0.955 206 D HN 0.234 nan 8.370 nan 0.000 0.465 207 K N -0.062 120.357 120.400 0.031 0.000 2.057 207 K HA -0.088 4.227 4.320 -0.007 0.000 0.206 207 K C 1.923 178.541 176.600 0.031 0.000 1.050 207 K CA 0.324 56.623 56.287 0.020 0.000 0.935 207 K CB -0.191 32.324 32.500 0.025 0.000 0.715 207 K HN 0.005 nan 8.250 nan 0.000 0.439 208 L N 1.597 122.864 121.223 0.073 0.000 2.042 208 L HA -0.208 4.128 4.340 -0.007 0.000 0.210 208 L C 1.201 178.119 176.870 0.080 0.000 1.076 208 L CA 1.968 56.876 54.840 0.113 0.000 0.749 208 L CB -0.486 41.669 42.059 0.159 0.000 0.893 208 L HN 0.151 nan 8.230 nan 0.000 0.432 209 D N -0.244 120.183 120.400 0.045 0.000 2.123 209 D HA -0.192 4.443 4.640 -0.007 0.000 0.196 209 D C 2.180 178.469 176.300 -0.019 0.000 0.992 209 D CA 1.341 55.348 54.000 0.012 0.000 0.833 209 D CB -0.075 40.730 40.800 0.008 0.000 0.954 209 D HN 0.396 nan 8.370 nan 0.000 0.455 210 K N 0.070 120.456 120.400 -0.023 0.000 2.097 210 K HA -0.031 4.285 4.320 -0.007 0.000 0.205 210 K C 2.288 178.833 176.600 -0.091 0.000 1.050 210 K CA 0.486 56.739 56.287 -0.057 0.000 0.938 210 K CB -0.026 32.439 32.500 -0.058 0.000 0.718 210 K HN 0.174 nan 8.250 nan 0.000 0.442 211 I N 0.982 121.517 120.570 -0.058 0.000 2.252 211 I HA -0.284 3.882 4.170 -0.007 0.000 0.245 211 I C 2.173 178.257 176.117 -0.054 0.000 1.102 211 I CA 1.198 62.473 61.300 -0.041 0.000 1.385 211 I CB -0.198 37.867 38.000 0.109 0.000 1.064 211 I HN 0.105 nan 8.210 nan 0.000 0.414 212 I N 0.238 120.737 120.570 -0.118 0.000 2.208 212 I HA -0.344 3.822 4.170 -0.007 0.000 0.245 212 I C 2.656 178.672 176.117 -0.169 0.000 1.097 212 I CA 1.368 62.496 61.300 -0.287 0.000 1.363 212 I CB -0.344 37.527 38.000 -0.215 0.000 1.051 212 I HN 0.286 nan 8.210 nan 0.000 0.413 213 Q N 1.178 120.915 119.800 -0.104 0.000 2.084 213 Q HA -0.226 4.110 4.340 -0.007 0.000 0.202 213 Q C 2.240 178.199 176.000 -0.069 0.000 0.978 213 Q CA 1.674 57.432 55.803 -0.075 0.000 0.844 213 Q CB -0.300 28.401 28.738 -0.062 0.000 0.898 213 Q HN 0.271 nan 8.270 nan 0.000 0.426 214 R N -0.967 119.467 120.500 -0.110 0.000 2.091 214 R HA -0.127 4.209 4.340 -0.007 0.000 0.238 214 R C 1.901 178.240 176.300 0.065 0.000 1.136 214 R CA 1.867 57.882 56.100 -0.142 0.000 0.959 214 R CB -0.318 29.688 30.300 -0.490 0.000 0.856 214 R HN 0.353 nan 8.270 nan 0.000 0.437 215 T N 0.587 115.233 114.554 0.153 0.000 2.652 215 T HA -0.143 4.202 4.350 -0.007 0.000 0.267 215 T C 1.770 176.513 174.700 0.072 0.000 1.039 215 T CA 1.509 63.730 62.100 0.202 0.000 1.153 215 T CB -0.247 68.623 68.868 0.004 0.000 0.863 215 T HN 0.369 nan 8.240 nan 0.000 0.428 216 R N 1.176 121.677 120.500 0.002 0.000 2.119 216 R HA -0.126 4.209 4.340 -0.007 0.000 0.246 216 R C 1.392 177.702 176.300 0.016 0.000 1.146 216 R CA 1.660 57.765 56.100 0.008 0.000 0.962 216 R CB -0.359 29.932 30.300 -0.015 0.000 0.863 216 R HN 0.402 nan 8.270 nan 0.000 0.442 217 D N -0.780 119.628 120.400 0.013 0.000 2.325 217 D HA 0.056 4.692 4.640 -0.007 0.000 0.225 217 D C 1.468 177.785 176.300 0.027 0.000 1.096 217 D CA 0.303 54.308 54.000 0.010 0.000 0.844 217 D CB 0.325 41.122 40.800 -0.005 0.000 0.925 217 D HN 0.350 nan 8.370 nan 0.000 0.513 218 G N 0.961 109.794 108.800 0.056 0.000 2.418 218 G HA2 -0.201 3.754 3.960 -0.007 0.000 0.217 218 G HA3 -0.201 3.754 3.960 -0.007 0.000 0.217 218 G C 1.660 176.582 174.900 0.036 0.000 1.158 218 G CA 0.823 45.987 45.100 0.106 0.000 0.771 218 G HN 0.370 nan 8.290 nan 0.000 0.545 219 G N 1.203 109.980 108.800 -0.038 0.000 2.446 219 G HA2 -0.007 3.948 3.960 -0.007 0.000 0.217 219 G HA3 -0.007 3.948 3.960 -0.007 0.000 0.217 219 G C 2.051 176.942 174.900 -0.015 0.000 1.168 219 G CA 1.618 46.683 45.100 -0.059 0.000 0.771 219 G HN 0.658 nan 8.290 nan 0.000 0.551 220 A N 0.424 123.240 122.820 -0.008 0.000 1.969 220 A HA 0.021 4.337 4.320 -0.007 0.000 0.218 220 A C 2.121 179.713 177.584 0.014 0.000 1.169 220 A CA 1.941 53.981 52.037 0.004 0.000 0.635 220 A CB -0.410 18.591 19.000 0.002 0.000 0.810 220 A HN 0.506 nan 8.150 nan 0.000 0.445 221 E N -0.140 120.073 120.200 0.022 0.000 2.085 221 E HA -0.194 4.152 4.350 -0.007 0.000 0.194 221 E C 1.751 178.372 176.600 0.034 0.000 0.994 221 E CA 1.481 57.899 56.400 0.030 0.000 0.801 221 E CB -0.122 29.608 29.700 0.051 0.000 0.743 221 E HN 0.528 nan 8.360 nan 0.000 0.453 222 I N 0.708 121.299 120.570 0.035 0.000 2.252 222 I HA -0.193 3.972 4.170 -0.007 0.000 0.245 222 I C 2.524 178.661 176.117 0.034 0.000 1.102 222 I CA 0.685 62.005 61.300 0.032 0.000 1.385 222 I CB -1.185 36.828 38.000 0.021 0.000 1.064 222 I HN 0.093 nan 8.210 nan 0.000 0.414 223 V N 1.661 121.593 119.914 0.030 0.000 2.324 223 V HA -0.251 3.865 4.120 -0.007 0.000 0.250 223 V C 2.678 178.789 176.094 0.028 0.000 1.060 223 V CA 2.200 64.519 62.300 0.031 0.000 1.042 223 V CB -1.525 30.311 31.823 0.023 0.000 0.650 223 V HN 0.539 nan 8.190 nan 0.000 0.450 224 G N -0.748 108.066 108.800 0.023 0.000 2.422 224 G HA2 -0.136 3.820 3.960 -0.007 0.000 0.218 224 G HA3 -0.136 3.820 3.960 -0.007 0.000 0.218 224 G C 1.544 176.458 174.900 0.022 0.000 1.140 224 G CA 0.733 45.845 45.100 0.019 0.000 0.775 224 G HN 0.483 nan 8.290 nan 0.000 0.545 225 L N -0.320 120.919 121.223 0.027 0.000 2.068 225 L HA 0.159 4.494 4.340 -0.007 0.000 0.204 225 L C 2.785 179.676 176.870 0.036 0.000 1.076 225 L CA 0.430 55.287 54.840 0.029 0.000 0.753 225 L CB -0.358 41.719 42.059 0.030 0.000 0.910 225 L HN 0.123 nan 8.230 nan 0.000 0.439 226 L N -0.854 120.396 121.223 0.045 0.000 2.156 226 L HA -0.129 4.207 4.340 -0.007 0.000 0.208 226 L C 1.653 178.552 176.870 0.048 0.000 1.095 226 L CA 0.884 55.759 54.840 0.059 0.000 0.770 226 L CB -0.286 41.825 42.059 0.087 0.000 0.914 226 L HN 0.286 nan 8.230 nan 0.000 0.439 227 K N -1.729 118.694 120.400 0.038 0.000 6.211 227 K HA -0.303 4.013 4.320 -0.007 0.000 0.464 227 K C 1.510 178.126 176.600 0.027 0.000 0.365 227 K CA 1.969 58.273 56.287 0.028 0.000 1.948 227 K CB -1.775 30.739 32.500 0.023 0.000 0.668 227 K HN 0.487 nan 8.250 nan 0.000 0.711 228 T N -1.030 113.542 114.554 0.031 0.000 3.081 228 T HA 0.364 4.710 4.350 -0.007 0.000 0.250 228 T C 0.683 175.397 174.700 0.024 0.000 1.100 228 T CA 0.660 62.773 62.100 0.022 0.000 1.038 228 T CB 0.904 69.782 68.868 0.016 0.000 0.962 228 T HN 0.546 nan 8.240 nan 0.000 0.516 229 G N 0.578 109.405 108.800 0.044 0.000 2.721 229 G HA2 0.574 4.530 3.960 -0.007 0.000 0.296 229 G HA3 0.574 4.530 3.960 -0.007 0.000 0.296 229 G C -1.018 173.929 174.900 0.078 0.000 1.383 229 G CA -0.326 44.805 45.100 0.051 0.000 0.788 229 G HN 0.474 nan 8.290 nan 0.000 0.500 230 S N -1.101 114.655 115.700 0.094 0.000 2.786 230 S HA 0.821 5.287 4.470 -0.007 0.000 0.307 230 S C 0.451 175.151 174.600 0.167 0.000 1.121 230 S CA 0.007 58.266 58.200 0.097 0.000 0.975 230 S CB 1.263 64.498 63.200 0.058 0.000 1.220 230 S HN 1.932 nan 8.310 nan 0.000 0.550 231 A N 0.327 123.201 122.820 0.090 0.000 2.531 231 A HA 0.505 4.821 4.320 -0.007 0.000 0.236 231 A C 0.244 177.901 177.584 0.120 0.000 1.062 231 A CA -0.126 51.934 52.037 0.037 0.000 0.760 231 A CB -0.862 18.131 19.000 -0.012 0.000 0.995 231 A HN 1.344 nan 8.150 nan 0.000 0.501 232 F N -1.230 118.671 119.950 -0.080 0.000 2.767 232 F HA 0.252 4.774 4.527 -0.008 0.000 0.329 232 F C 1.186 176.878 175.800 -0.181 0.000 0.912 232 F CA -0.318 57.582 58.000 -0.167 0.000 1.115 232 F CB -0.161 38.686 39.000 -0.255 0.000 0.936 232 F HN 0.432 nan 8.300 nan 0.000 0.624 233 Y N 2.228 122.334 120.300 -0.324 0.000 2.089 233 Y HA 0.033 4.577 4.550 -0.009 0.000 0.282 233 Y C 2.846 178.693 175.900 -0.089 0.000 1.139 233 Y CA 1.964 59.954 58.100 -0.182 0.000 1.123 233 Y CB -1.095 37.184 38.460 -0.303 0.000 0.980 233 Y HN 0.216 nan 8.280 nan 0.000 0.493 234 A N -0.102 122.743 122.820 0.041 0.000 1.930 234 A HA -0.076 4.240 4.320 -0.007 0.000 0.217 234 A C -0.202 177.398 177.584 0.026 0.000 1.175 234 A CA 1.390 53.432 52.037 0.009 0.000 0.627 234 A CB -1.831 17.146 19.000 -0.037 0.000 0.815 234 A HN 0.305 nan 8.150 nan 0.000 0.443 235 P HA -0.130 nan 4.420 nan 0.000 0.215 235 P C 1.755 179.090 177.300 0.059 0.000 1.153 235 P CA 1.985 65.115 63.100 0.051 0.000 0.853 235 P CB -0.120 31.614 31.700 0.056 0.000 0.788 236 A N 0.217 123.077 122.820 0.066 0.000 1.858 236 A HA -0.128 4.187 4.320 -0.007 0.000 0.216 236 A C 2.384 180.007 177.584 0.065 0.000 1.190 236 A CA 2.318 54.397 52.037 0.071 0.000 0.617 236 A CB -1.699 17.354 19.000 0.087 0.000 0.827 236 A HN 0.184 nan 8.150 nan 0.000 0.443 237 A N -0.447 122.411 122.820 0.064 0.000 1.917 237 A HA -0.143 4.172 4.320 -0.007 0.000 0.219 237 A C 2.458 180.069 177.584 0.046 0.000 1.182 237 A CA 2.338 54.405 52.037 0.048 0.000 0.633 237 A CB -0.988 18.033 19.000 0.036 0.000 0.819 237 A HN 0.478 nan 8.150 nan 0.000 0.448 238 S N -0.273 115.456 115.700 0.048 0.000 2.356 238 S HA -0.052 4.413 4.470 -0.007 0.000 0.223 238 S C 2.329 176.965 174.600 0.061 0.000 1.032 238 S CA 1.295 59.527 58.200 0.053 0.000 1.005 238 S CB -0.522 62.713 63.200 0.059 0.000 0.867 238 S HN 0.832 nan 8.310 nan 0.000 0.449 239 A N 1.700 124.556 122.820 0.059 0.000 1.898 239 A HA -0.024 4.292 4.320 -0.007 0.000 0.216 239 A C 2.007 179.633 177.584 0.070 0.000 1.181 239 A CA 1.017 53.089 52.037 0.058 0.000 0.620 239 A CB -0.607 18.419 19.000 0.042 0.000 0.819 239 A HN 0.397 nan 8.150 nan 0.000 0.442 240 I N 0.109 120.718 120.570 0.064 0.000 2.264 240 I HA -0.269 3.897 4.170 -0.007 0.000 0.248 240 I C 2.616 178.777 176.117 0.073 0.000 1.111 240 I CA 1.937 63.276 61.300 0.065 0.000 1.382 240 I CB -1.261 36.768 38.000 0.048 0.000 1.060 240 I HN 0.595 nan 8.210 nan 0.000 0.418 241 Q N 0.461 120.301 119.800 0.068 0.000 2.084 241 Q HA -0.210 4.125 4.340 -0.007 0.000 0.202 241 Q C 2.377 178.436 176.000 0.099 0.000 0.978 241 Q CA 1.549 57.394 55.803 0.069 0.000 0.844 241 Q CB 0.061 28.833 28.738 0.056 0.000 0.898 241 Q HN 0.420 nan 8.270 nan 0.000 0.426 242 M N -0.211 119.463 119.600 0.123 0.000 2.086 242 M HA -0.165 4.310 4.480 -0.007 0.000 0.261 242 M C 2.345 178.810 176.300 0.274 0.000 1.067 242 M CA 1.589 57.006 55.300 0.194 0.000 1.116 242 M CB -0.323 32.390 32.600 0.188 0.000 1.348 242 M HN 0.327 nan 8.290 nan 0.000 0.407 243 A N 0.045 123.004 122.820 0.231 0.000 1.908 243 A HA -0.203 4.112 4.320 -0.007 0.000 0.218 243 A C 1.986 179.707 177.584 0.227 0.000 1.181 243 A CA 1.865 54.062 52.037 0.268 0.000 0.627 243 A CB -0.773 18.331 19.000 0.174 0.000 0.818 243 A HN 0.526 nan 8.150 nan 0.000 0.445 244 E N -0.730 119.556 120.200 0.144 0.000 2.077 244 E HA -0.151 4.195 4.350 -0.007 0.000 0.193 244 E C 2.294 178.940 176.600 0.077 0.000 0.989 244 E CA 1.139 57.595 56.400 0.094 0.000 0.800 244 E CB -0.148 29.589 29.700 0.061 0.000 0.746 244 E HN 0.579 nan 8.360 nan 0.000 0.452 245 S N -0.434 115.319 115.700 0.088 0.000 2.382 245 S HA -0.202 4.263 4.470 -0.007 0.000 0.228 245 S C 1.773 176.381 174.600 0.013 0.000 1.027 245 S CA 1.144 59.373 58.200 0.048 0.000 0.991 245 S CB -0.266 62.970 63.200 0.060 0.000 0.823 245 S HN 0.397 nan 8.310 nan 0.000 0.469 246 Y N 1.768 122.007 120.300 -0.101 0.000 2.109 246 Y HA -0.022 4.523 4.550 -0.007 0.000 0.285 246 Y C 1.947 177.780 175.900 -0.111 0.000 1.131 246 Y CA 1.733 59.698 58.100 -0.225 0.000 1.121 246 Y CB -0.507 37.703 38.460 -0.417 0.000 0.987 246 Y HN 0.203 nan 8.280 nan 0.000 0.495 247 L N 0.122 121.367 121.223 0.038 0.000 2.079 247 L HA -0.233 4.103 4.340 -0.007 0.000 0.210 247 L C 1.815 178.622 176.870 -0.104 0.000 1.081 247 L CA 1.777 56.604 54.840 -0.022 0.000 0.752 247 L CB -0.388 41.725 42.059 0.089 0.000 0.896 247 L HN 0.183 nan 8.230 nan 0.000 0.433 248 K N -0.941 119.413 120.400 -0.076 0.000 2.372 248 K HA 0.027 4.343 4.320 -0.007 0.000 0.200 248 K C -0.115 176.430 176.600 -0.091 0.000 1.022 248 K CA -0.070 56.177 56.287 -0.067 0.000 1.125 248 K CB 0.330 32.813 32.500 -0.028 0.000 0.855 248 K HN -0.017 nan 8.250 nan 0.000 0.524 249 D N 1.761 122.073 120.400 -0.147 0.000 2.697 249 D HA -0.188 4.447 4.640 -0.007 0.000 0.235 249 D C 0.501 176.754 176.300 -0.079 0.000 1.167 249 D CA 0.770 54.685 54.000 -0.142 0.000 0.656 249 D CB -0.676 40.041 40.800 -0.138 0.000 1.025 249 D HN 0.184 nan 8.370 nan 0.000 0.419 250 K N 0.501 120.867 120.400 -0.057 0.000 2.243 250 K HA 0.026 4.342 4.320 -0.007 0.000 0.201 250 K C 0.786 177.373 176.600 -0.021 0.000 1.051 250 K CA 0.763 57.033 56.287 -0.029 0.000 0.970 250 K CB 0.205 32.698 32.500 -0.011 0.000 0.755 250 K HN 0.276 nan 8.250 nan 0.000 0.465 251 K N 1.031 121.418 120.400 -0.022 0.000 3.192 251 K HA -0.154 4.162 4.320 -0.007 0.000 0.278 251 K C -0.858 175.744 176.600 0.003 0.000 1.164 251 K CA 0.352 56.633 56.287 -0.010 0.000 0.816 251 K CB -1.177 31.314 32.500 -0.015 0.000 1.256 251 K HN 0.145 nan 8.250 nan 0.000 0.497 252 R N 0.501 121.007 120.500 0.010 0.000 2.734 252 R HA 0.138 4.474 4.340 -0.007 0.000 0.266 252 R C 0.474 176.788 176.300 0.024 0.000 1.044 252 R CA -0.119 55.992 56.100 0.019 0.000 1.128 252 R CB 0.476 30.793 30.300 0.028 0.000 1.010 252 R HN -0.019 nan 8.270 nan 0.000 0.461 253 V N 5.335 125.260 119.914 0.018 0.000 2.318 253 V HA 0.328 4.444 4.120 -0.007 0.000 0.271 253 V C 0.285 176.380 176.094 0.003 0.000 1.030 253 V CA -0.353 61.956 62.300 0.014 0.000 0.844 253 V CB 0.674 32.503 31.823 0.010 0.000 1.015 253 V HN 0.430 nan 8.190 nan 0.000 0.460 254 L N 7.368 128.600 121.223 0.014 0.000 2.386 254 L HA 0.578 4.914 4.340 -0.007 0.000 0.271 254 L C -2.497 174.373 176.870 -0.000 0.000 0.993 254 L CA -1.939 52.909 54.840 0.014 0.000 0.819 254 L CB 3.306 45.398 42.059 0.055 0.000 1.294 254 L HN 0.356 nan 8.230 nan 0.000 0.414 255 P HA 0.223 nan 4.420 nan 0.000 0.281 255 P C -0.999 176.314 177.300 0.022 0.000 1.286 255 P CA -0.130 62.952 63.100 -0.030 0.000 0.772 255 P CB 1.501 33.165 31.700 -0.059 0.000 0.862 256 V N 2.986 122.927 119.914 0.045 0.000 3.049 256 V HA 0.547 4.662 4.120 -0.007 0.000 0.309 256 V C 0.056 176.204 176.094 0.089 0.000 1.148 256 V CA -1.217 61.126 62.300 0.073 0.000 0.990 256 V CB 2.320 34.212 31.823 0.114 0.000 1.039 256 V HN 0.566 nan 8.190 nan 0.000 0.430 257 A N 2.480 125.360 122.820 0.100 0.000 2.438 257 A HA 0.763 5.079 4.320 -0.007 0.000 0.280 257 A C 0.276 178.060 177.584 0.335 0.000 1.160 257 A CA 0.570 52.713 52.037 0.177 0.000 0.821 257 A CB -0.274 18.809 19.000 0.139 0.000 1.101 257 A HN 1.482 nan 8.150 nan 0.000 0.515 258 A N 2.426 125.386 122.820 0.234 0.000 2.430 258 A HA 0.670 4.986 4.320 -0.007 0.000 0.300 258 A C -0.163 177.149 177.584 -0.454 0.000 1.124 258 A CA -0.667 51.408 52.037 0.063 0.000 0.766 258 A CB 0.828 19.874 19.000 0.077 0.000 1.328 258 A HN 0.852 nan 8.150 nan 0.000 0.424 259 Q N 1.223 120.522 119.800 -0.835 0.000 2.296 259 Q HA 0.440 4.776 4.340 -0.007 0.000 0.263 259 Q C -1.276 174.571 176.000 -0.255 0.000 1.026 259 Q CA -0.057 55.262 55.803 -0.805 0.000 0.912 259 Q CB 0.209 28.550 28.738 -0.661 0.000 1.198 259 Q HN 0.641 nan 8.270 nan 0.000 0.407 260 L N 3.357 124.497 121.223 -0.138 0.000 2.312 260 L HA 0.315 4.651 4.340 -0.007 0.000 0.281 260 L C 0.200 177.075 176.870 0.009 0.000 1.070 260 L CA -0.469 54.372 54.840 0.001 0.000 0.805 260 L CB 1.464 43.578 42.059 0.092 0.000 1.174 260 L HN 0.736 nan 8.230 nan 0.000 0.434 261 S N 0.339 116.053 115.700 0.023 0.000 2.204 261 S HA 0.605 5.071 4.470 -0.007 0.000 0.178 261 S C 0.417 175.032 174.600 0.026 0.000 1.493 261 S CA 0.003 58.217 58.200 0.023 0.000 1.266 261 S CB 1.047 64.255 63.200 0.014 0.000 1.232 261 S HN 1.068 nan 8.310 nan 0.000 0.406 262 G N 1.111 109.935 108.800 0.040 0.000 2.796 262 G HA2 -0.176 3.780 3.960 -0.007 0.000 0.198 262 G HA3 -0.176 3.780 3.960 -0.007 0.000 0.198 262 G C -0.158 174.761 174.900 0.032 0.000 1.062 262 G CA -0.611 44.506 45.100 0.030 0.000 0.752 262 G HN 0.595 nan 8.290 nan 0.000 0.487 263 Q N -0.130 119.690 119.800 0.033 0.000 2.349 263 Q HA 0.482 4.818 4.340 -0.007 0.000 0.287 263 Q C 0.516 176.581 176.000 0.108 0.000 1.044 263 Q CA 0.513 56.303 55.803 -0.021 0.000 0.918 263 Q CB -0.121 28.630 28.738 0.023 0.000 1.242 263 Q HN 0.635 nan 8.270 nan 0.000 0.405 264 Y N -0.044 120.255 120.300 -0.002 0.000 4.469 264 Y HA -0.314 4.232 4.550 -0.006 0.000 0.220 264 Y C 1.262 177.208 175.900 0.077 0.000 1.078 264 Y CA 1.182 59.270 58.100 -0.022 0.000 1.881 264 Y CB -1.960 36.440 38.460 -0.099 0.000 1.608 264 Y HN 0.993 nan 8.280 nan 0.000 0.634 265 G N -1.104 107.782 108.800 0.143 0.000 2.198 265 G HA2 -0.162 3.794 3.960 -0.007 0.000 0.260 265 G HA3 -0.162 3.794 3.960 -0.007 0.000 0.260 265 G C -0.209 174.774 174.900 0.138 0.000 1.025 265 G CA 0.074 45.245 45.100 0.117 0.000 0.769 265 G HN 0.621 nan 8.290 nan 0.000 0.507 266 V N -0.111 119.905 119.914 0.170 0.000 2.513 266 V HA 0.724 4.839 4.120 -0.007 0.000 0.299 266 V C 0.369 176.517 176.094 0.089 0.000 1.035 266 V CA -0.536 61.843 62.300 0.131 0.000 0.889 266 V CB 1.911 33.832 31.823 0.165 0.000 0.988 266 V HN 0.328 nan 8.190 nan 0.000 0.440 267 K N 1.555 121.991 120.400 0.060 0.000 2.443 267 K HA 0.399 4.714 4.320 -0.007 0.000 0.251 267 K C -0.528 176.107 176.600 0.058 0.000 0.972 267 K CA -0.960 55.358 56.287 0.051 0.000 0.833 267 K CB 1.699 34.226 32.500 0.045 0.000 1.317 267 K HN 0.737 nan 8.250 nan 0.000 0.441 268 D N 1.462 121.903 120.400 0.068 0.000 2.720 268 D HA -0.228 4.408 4.640 -0.007 0.000 0.229 268 D C -1.107 175.306 176.300 0.189 0.000 1.198 268 D CA 1.249 55.321 54.000 0.121 0.000 0.639 268 D CB -0.320 40.561 40.800 0.135 0.000 1.003 268 D HN 0.375 nan 8.370 nan 0.000 0.411 269 M N 0.313 119.987 119.600 0.122 0.000 2.603 269 M HA 0.360 4.835 4.480 -0.007 0.000 0.275 269 M C -1.619 174.718 176.300 0.062 0.000 1.226 269 M CA -0.866 54.511 55.300 0.129 0.000 0.870 269 M CB 1.458 34.038 32.600 -0.034 0.000 1.716 269 M HN -0.049 nan 8.290 nan 0.000 0.482 270 Y N 1.530 121.881 120.300 0.085 0.000 2.328 270 Y HA 0.657 5.203 4.550 -0.008 0.000 0.337 270 Y C -0.653 175.241 175.900 -0.010 0.000 1.008 270 Y CA -0.212 57.935 58.100 0.078 0.000 1.129 270 Y CB 1.483 40.022 38.460 0.131 0.000 1.185 270 Y HN 0.327 nan 8.280 nan 0.000 0.476 271 V N 2.197 122.166 119.914 0.092 0.000 2.971 271 V HA 0.504 4.620 4.120 -0.007 0.000 0.309 271 V C 0.023 176.148 176.094 0.051 0.000 1.130 271 V CA -1.275 61.036 62.300 0.018 0.000 0.964 271 V CB 2.243 34.053 31.823 -0.022 0.000 1.029 271 V HN 0.889 nan 8.190 nan 0.000 0.427 272 G N 2.414 111.221 108.800 0.012 0.000 2.367 272 G HA2 0.516 4.472 3.960 -0.007 0.000 0.280 272 G HA3 0.516 4.472 3.960 -0.007 0.000 0.280 272 G C -0.341 174.593 174.900 0.056 0.000 1.175 272 G CA 0.284 45.400 45.100 0.027 0.000 1.001 272 G HN 1.090 nan 8.290 nan 0.000 0.437 273 V N 0.412 120.365 119.914 0.064 0.000 3.160 273 V HA 0.849 4.964 4.120 -0.007 0.000 0.310 273 V C -2.766 173.353 176.094 0.041 0.000 1.181 273 V CA -3.025 59.319 62.300 0.073 0.000 1.047 273 V CB 2.369 34.281 31.823 0.149 0.000 1.068 273 V HN 0.443 nan 8.190 nan 0.000 0.441 274 P HA 0.413 nan 4.420 nan 0.000 0.287 274 P C -0.450 176.886 177.300 0.060 0.000 1.281 274 P CA 0.337 63.426 63.100 -0.019 0.000 0.781 274 P CB 0.843 32.498 31.700 -0.076 0.000 0.903 275 T N -0.302 114.283 114.554 0.052 0.000 2.893 275 T HA 0.490 4.835 4.350 -0.007 0.000 0.291 275 T C -0.483 174.255 174.700 0.062 0.000 1.028 275 T CA -0.833 61.313 62.100 0.076 0.000 0.995 275 T CB 0.884 69.815 68.868 0.104 0.000 1.051 275 T HN 0.023 nan 8.240 nan 0.000 0.470 276 V N 3.459 123.409 119.914 0.059 0.000 2.385 276 V HA 0.404 4.520 4.120 -0.007 0.000 0.269 276 V C -0.028 176.097 176.094 0.051 0.000 1.043 276 V CA -0.609 61.717 62.300 0.044 0.000 0.906 276 V CB 0.427 32.268 31.823 0.030 0.000 0.995 276 V HN 0.810 nan 8.190 nan 0.000 0.467 277 I N 4.939 125.537 120.570 0.046 0.000 2.328 277 I HA 0.650 4.815 4.170 -0.007 0.000 0.287 277 I C 0.831 176.937 176.117 -0.019 0.000 1.012 277 I CA 0.361 61.681 61.300 0.032 0.000 1.195 277 I CB 1.319 39.366 38.000 0.079 0.000 1.350 277 I HN 0.747 nan 8.210 nan 0.000 0.464 278 G N 3.168 111.936 108.800 -0.053 0.000 3.251 278 G HA2 0.566 4.522 3.960 -0.007 0.000 0.248 278 G HA3 0.566 4.522 3.960 -0.007 0.000 0.248 278 G C 0.636 175.401 174.900 -0.225 0.000 1.320 278 G CA -0.016 45.018 45.100 -0.110 0.000 0.982 278 G HN 0.545 nan 8.290 nan 0.000 0.575 279 A N -0.751 121.892 122.820 -0.295 0.000 2.121 279 A HA 0.045 4.361 4.320 -0.007 0.000 0.218 279 A C 1.562 178.955 177.584 -0.318 0.000 1.154 279 A CA 1.065 52.790 52.037 -0.520 0.000 0.679 279 A CB -0.240 18.558 19.000 -0.337 0.000 0.795 279 A HN 0.419 nan 8.150 nan 0.000 0.458 280 N N -0.298 118.357 118.700 -0.075 0.000 2.380 280 N HA 0.303 5.039 4.740 -0.007 0.000 0.255 280 N C 0.886 176.536 175.510 0.234 0.000 1.158 280 N CA 0.854 53.974 53.050 0.116 0.000 0.878 280 N CB 0.329 38.875 38.487 0.098 0.000 1.138 280 N HN 0.542 nan 8.380 nan 0.000 0.509 281 G N 0.171 109.058 108.800 0.146 0.000 2.498 281 G HA2 -0.298 3.657 3.960 -0.007 0.000 0.251 281 G HA3 -0.298 3.657 3.960 -0.007 0.000 0.251 281 G C -0.337 174.632 174.900 0.116 0.000 1.170 281 G CA -0.252 44.863 45.100 0.026 0.000 0.944 281 G HN 0.079 nan 8.290 nan 0.000 0.567 282 V N 2.039 122.114 119.914 0.268 0.000 2.403 282 V HA 0.242 4.358 4.120 -0.007 0.000 0.265 282 V C 1.367 177.554 176.094 0.156 0.000 1.034 282 V CA 1.537 63.965 62.300 0.213 0.000 1.036 282 V CB 0.738 32.703 31.823 0.236 0.000 1.032 282 V HN 0.715 nan 8.190 nan 0.000 0.478 283 E N 4.114 124.366 120.200 0.088 0.000 2.276 283 E HA 0.178 4.523 4.350 -0.007 0.000 0.193 283 E C 0.428 177.042 176.600 0.023 0.000 0.983 283 E CA 0.327 56.750 56.400 0.039 0.000 0.861 283 E CB 0.520 30.231 29.700 0.018 0.000 0.817 283 E HN 0.599 nan 8.360 nan 0.000 0.485 284 R N 0.180 120.704 120.500 0.040 0.000 2.643 284 R HA 0.471 4.807 4.340 -0.007 0.000 0.269 284 R C -1.277 175.057 176.300 0.056 0.000 1.037 284 R CA -0.479 55.641 56.100 0.034 0.000 0.894 284 R CB 1.979 32.294 30.300 0.025 0.000 1.238 284 R HN -0.098 nan 8.270 nan 0.000 0.459 285 I N 3.369 123.974 120.570 0.058 0.000 2.378 285 I HA 0.375 4.541 4.170 -0.007 0.000 0.291 285 I C -0.250 175.919 176.117 0.088 0.000 0.992 285 I CA -0.662 60.692 61.300 0.090 0.000 1.154 285 I CB 1.632 39.693 38.000 0.103 0.000 1.315 285 I HN 0.386 nan 8.210 nan 0.000 0.448 286 I N 6.030 126.674 120.570 0.124 0.000 2.371 286 I HA 0.157 4.322 4.170 -0.007 0.000 0.290 286 I C 0.365 176.582 176.117 0.166 0.000 1.028 286 I CA -0.071 61.303 61.300 0.123 0.000 1.345 286 I CB 0.794 38.882 38.000 0.147 0.000 1.407 286 I HN 0.592 nan 8.210 nan 0.000 0.501 287 E N 8.041 128.242 120.200 0.002 0.000 2.063 287 E HA 0.350 4.696 4.350 -0.007 0.000 0.265 287 E C -0.461 176.064 176.600 -0.125 0.000 0.919 287 E CA -0.620 55.608 56.400 -0.286 0.000 0.756 287 E CB 0.745 30.181 29.700 -0.439 0.000 1.120 287 E HN 0.545 nan 8.360 nan 0.000 0.414 288 I N 0.140 120.766 120.570 0.093 0.000 2.970 288 I HA 0.383 4.548 4.170 -0.007 0.000 0.310 288 I C -0.185 175.950 176.117 0.030 0.000 1.010 288 I CA -0.772 60.609 61.300 0.134 0.000 1.228 288 I CB 0.984 39.142 38.000 0.264 0.000 1.433 288 I HN 0.197 nan 8.210 nan 0.000 0.573 289 D N 4.806 125.221 120.400 0.025 0.000 2.428 289 D HA 0.399 5.034 4.640 -0.007 0.000 0.221 289 D C -0.147 176.133 176.300 -0.033 0.000 1.123 289 D CA -0.052 53.937 54.000 -0.017 0.000 0.869 289 D CB 1.244 42.035 40.800 -0.015 0.000 1.032 289 D HN 0.405 nan 8.370 nan 0.000 0.506 290 L N 2.149 123.354 121.223 -0.030 0.000 2.436 290 L HA 0.124 4.460 4.340 -0.007 0.000 0.265 290 L C 1.094 177.926 176.870 -0.063 0.000 1.168 290 L CA -0.662 54.138 54.840 -0.067 0.000 0.815 290 L CB 0.548 42.577 42.059 -0.050 0.000 1.109 290 L HN 0.346 nan 8.230 nan 0.000 0.462 291 D N 1.017 121.368 120.400 -0.081 0.000 2.506 291 D HA 0.279 4.915 4.640 -0.007 0.000 0.272 291 D C 0.827 177.109 176.300 -0.030 0.000 1.214 291 D CA -0.116 53.849 54.000 -0.057 0.000 1.067 291 D CB 0.630 41.386 40.800 -0.072 0.000 1.117 291 D HN 0.378 nan 8.370 nan 0.000 0.578 292 K N -0.212 120.176 120.400 -0.020 0.000 2.057 292 K HA -0.103 4.212 4.320 -0.007 0.000 0.206 292 K C 1.640 178.242 176.600 0.003 0.000 1.050 292 K CA 1.950 58.234 56.287 -0.004 0.000 0.935 292 K CB -1.286 31.212 32.500 -0.003 0.000 0.715 292 K HN 0.550 nan 8.250 nan 0.000 0.439 293 D N 0.333 120.731 120.400 -0.005 0.000 2.144 293 D HA -0.087 4.549 4.640 -0.007 0.000 0.199 293 D C 1.910 178.218 176.300 0.013 0.000 0.984 293 D CA 1.299 55.301 54.000 0.003 0.000 0.834 293 D CB -0.025 40.772 40.800 -0.005 0.000 0.955 293 D HN 0.718 nan 8.370 nan 0.000 0.465 294 E N 0.023 120.223 120.200 0.001 0.000 2.072 294 E HA -0.146 4.199 4.350 -0.007 0.000 0.190 294 E C 1.856 178.494 176.600 0.063 0.000 0.982 294 E CA 0.769 57.178 56.400 0.014 0.000 0.803 294 E CB 0.109 29.784 29.700 -0.042 0.000 0.755 294 E HN -0.031 nan 8.360 nan 0.000 0.453 295 K N 1.227 121.655 120.400 0.048 0.000 2.032 295 K HA -0.130 4.186 4.320 -0.007 0.000 0.209 295 K C 1.860 178.535 176.600 0.125 0.000 1.048 295 K CA 1.465 57.806 56.287 0.090 0.000 0.927 295 K CB -0.479 32.053 32.500 0.054 0.000 0.712 295 K HN 0.113 nan 8.250 nan 0.000 0.441 296 A N 0.576 123.441 122.820 0.075 0.000 1.873 296 A HA -0.282 4.033 4.320 -0.007 0.000 0.218 296 A C 2.131 179.755 177.584 0.066 0.000 1.193 296 A CA 2.142 54.215 52.037 0.060 0.000 0.629 296 A CB -0.748 18.272 19.000 0.034 0.000 0.826 296 A HN 0.555 nan 8.150 nan 0.000 0.447 297 Q N -2.049 117.794 119.800 0.071 0.000 2.119 297 Q HA -0.076 4.260 4.340 -0.007 0.000 0.201 297 Q C 1.877 177.919 176.000 0.070 0.000 0.972 297 Q CA 1.436 57.272 55.803 0.056 0.000 0.847 297 Q CB -0.293 28.476 28.738 0.051 0.000 0.903 297 Q HN 0.732 nan 8.270 nan 0.000 0.433 298 F N 2.023 121.960 119.950 -0.023 0.000 2.075 298 F HA -0.223 4.300 4.527 -0.007 0.000 0.297 298 F C 1.512 177.293 175.800 -0.032 0.000 1.113 298 F CA 1.618 59.594 58.000 -0.041 0.000 1.218 298 F CB -0.051 38.916 39.000 -0.054 0.000 0.984 298 F HN 0.005 nan 8.300 nan 0.000 0.472 299 D N 0.640 121.127 120.400 0.146 0.000 2.149 299 D HA -0.175 4.461 4.640 -0.007 0.000 0.198 299 D C 2.398 178.666 176.300 -0.052 0.000 0.990 299 D CA 1.951 55.980 54.000 0.047 0.000 0.839 299 D CB -0.541 40.322 40.800 0.104 0.000 0.948 299 D HN 0.442 nan 8.370 nan 0.000 0.460 300 K N 0.665 121.041 120.400 -0.041 0.000 2.057 300 K HA -0.067 4.248 4.320 -0.007 0.000 0.206 300 K C 2.271 178.805 176.600 -0.110 0.000 1.050 300 K CA 1.571 57.823 56.287 -0.059 0.000 0.935 300 K CB -1.057 31.424 32.500 -0.033 0.000 0.715 300 K HN 0.136 nan 8.250 nan 0.000 0.439 301 S N 0.002 115.603 115.700 -0.165 0.000 2.368 301 S HA -0.099 4.367 4.470 -0.007 0.000 0.224 301 S C 2.119 176.559 174.600 -0.268 0.000 1.029 301 S CA 1.342 59.415 58.200 -0.212 0.000 0.988 301 S CB -0.340 62.706 63.200 -0.257 0.000 0.838 301 S HN 0.339 nan 8.310 nan 0.000 0.462 302 V N 2.262 121.950 119.914 -0.376 0.000 2.343 302 V HA -0.145 3.971 4.120 -0.007 0.000 0.247 302 V C 2.830 178.805 176.094 -0.198 0.000 1.051 302 V CA 1.762 63.864 62.300 -0.330 0.000 1.036 302 V CB -1.333 30.280 31.823 -0.351 0.000 0.654 302 V HN 0.596 nan 8.190 nan 0.000 0.451 303 A N -0.465 122.265 122.820 -0.150 0.000 1.908 303 A HA -0.257 4.059 4.320 -0.007 0.000 0.218 303 A C 2.570 180.086 177.584 -0.113 0.000 1.181 303 A CA 2.299 54.271 52.037 -0.109 0.000 0.627 303 A CB -0.797 18.159 19.000 -0.074 0.000 0.818 303 A HN 0.521 nan 8.150 nan 0.000 0.445 304 S N -0.806 114.824 115.700 -0.117 0.000 2.402 304 S HA -0.096 4.369 4.470 -0.007 0.000 0.229 304 S C 1.828 176.353 174.600 -0.125 0.000 1.021 304 S CA 1.541 59.678 58.200 -0.104 0.000 0.974 304 S CB -0.406 62.738 63.200 -0.092 0.000 0.800 304 S HN 0.277 nan 8.310 nan 0.000 0.484 305 V N 1.882 121.701 119.914 -0.158 0.000 2.407 305 V HA 0.011 4.127 4.120 -0.007 0.000 0.245 305 V C 2.923 178.869 176.094 -0.246 0.000 1.041 305 V CA 1.448 63.635 62.300 -0.188 0.000 1.040 305 V CB -1.290 30.416 31.823 -0.194 0.000 0.671 305 V HN 0.601 nan 8.190 nan 0.000 0.455 306 A N 0.776 123.459 122.820 -0.229 0.000 1.883 306 A HA -0.145 4.171 4.320 -0.007 0.000 0.217 306 A C 2.440 179.898 177.584 -0.210 0.000 1.186 306 A CA 2.082 53.972 52.037 -0.245 0.000 0.624 306 A CB -1.345 17.554 19.000 -0.168 0.000 0.822 306 A HN 0.522 nan 8.150 nan 0.000 0.444 307 G N -0.426 108.285 108.800 -0.149 0.000 2.469 307 G HA2 -0.242 3.713 3.960 -0.007 0.000 0.219 307 G HA3 -0.242 3.713 3.960 -0.007 0.000 0.219 307 G C 1.582 176.412 174.900 -0.117 0.000 1.150 307 G CA 1.065 46.099 45.100 -0.110 0.000 0.763 307 G HN 0.426 nan 8.290 nan 0.000 0.561 308 L N -0.072 121.066 121.223 -0.141 0.000 2.056 308 L HA -0.089 4.246 4.340 -0.007 0.000 0.207 308 L C 3.018 179.787 176.870 -0.168 0.000 1.078 308 L CA 1.063 55.829 54.840 -0.123 0.000 0.749 308 L CB -0.332 41.657 42.059 -0.116 0.000 0.901 308 L HN 0.302 nan 8.230 nan 0.000 0.433 309 C N -0.421 118.672 119.300 -0.345 0.000 2.429 309 C HA -0.137 4.318 4.460 -0.007 0.000 0.277 309 C C 2.659 177.491 174.990 -0.263 0.000 1.262 309 C CA 0.399 59.050 59.018 -0.611 0.000 1.733 309 C CB -0.713 26.246 27.740 -1.300 0.000 2.010 309 C HN 0.501 nan 8.230 nan 0.000 0.483 310 E N 0.837 120.931 120.200 -0.178 0.000 2.077 310 E HA -0.128 4.217 4.350 -0.007 0.000 0.193 310 E C 2.429 179.025 176.600 -0.007 0.000 0.989 310 E CA 1.470 57.837 56.400 -0.055 0.000 0.800 310 E CB -0.565 29.102 29.700 -0.055 0.000 0.746 310 E HN 0.628 nan 8.360 nan 0.000 0.452 311 A N 0.807 123.614 122.820 -0.023 0.000 1.948 311 A HA -0.241 4.074 4.320 -0.007 0.000 0.220 311 A C 2.645 180.256 177.584 0.045 0.000 1.177 311 A CA 1.722 53.764 52.037 0.007 0.000 0.636 311 A CB -0.975 18.023 19.000 -0.004 0.000 0.815 311 A HN 0.369 nan 8.150 nan 0.000 0.449 312 C N -0.816 118.526 119.300 0.071 0.000 2.446 312 C HA -0.043 4.412 4.460 -0.007 0.000 0.277 312 C C 2.528 177.613 174.990 0.158 0.000 1.275 312 C CA 0.828 59.933 59.018 0.146 0.000 1.727 312 C CB -1.342 26.556 27.740 0.263 0.000 2.010 312 C HN 0.639 nan 8.230 nan 0.000 0.486 313 I N 1.426 122.102 120.570 0.177 0.000 2.264 313 I HA -0.147 4.019 4.170 -0.007 0.000 0.248 313 I C 2.671 178.842 176.117 0.090 0.000 1.111 313 I CA 1.671 63.057 61.300 0.143 0.000 1.382 313 I CB -0.932 37.158 38.000 0.150 0.000 1.060 313 I HN 0.474 nan 8.210 nan 0.000 0.418 314 G N 1.512 110.354 108.800 0.071 0.000 2.511 314 G HA2 -0.236 3.719 3.960 -0.007 0.000 0.216 314 G HA3 -0.236 3.719 3.960 -0.007 0.000 0.216 314 G C 1.622 176.556 174.900 0.057 0.000 1.218 314 G CA 0.895 46.027 45.100 0.052 0.000 0.788 314 G HN 0.328 nan 8.290 nan 0.000 0.560 315 I N 1.203 121.812 120.570 0.065 0.000 2.315 315 I HA 0.072 4.238 4.170 -0.007 0.000 0.248 315 I C 1.659 177.826 176.117 0.083 0.000 1.117 315 I CA 1.107 62.447 61.300 0.067 0.000 1.404 315 I CB 0.048 38.091 38.000 0.071 0.000 1.071 315 I HN 0.215 nan 8.210 nan 0.000 0.419 316 A N 0.455 123.339 122.820 0.107 0.000 2.893 316 A HA 0.486 4.802 4.320 -0.007 0.000 0.333 316 A C -2.018 175.631 177.584 0.109 0.000 1.152 316 A CA -1.009 51.107 52.037 0.131 0.000 0.782 316 A CB -0.020 19.114 19.000 0.224 0.000 1.108 316 A HN -0.042 nan 8.150 nan 0.000 0.469 317 P HA -0.099 nan 4.420 nan 0.000 0.229 317 P C 1.724 179.054 177.300 0.051 0.000 1.160 317 P CA 1.327 64.464 63.100 0.061 0.000 0.777 317 P CB 0.304 32.033 31.700 0.049 0.000 0.814 318 S N -0.398 115.345 115.700 0.071 0.000 2.408 318 S HA -0.204 4.261 4.470 -0.007 0.000 0.241 318 S C 1.052 175.664 174.600 0.019 0.000 1.080 318 S CA 1.068 59.316 58.200 0.079 0.000 1.109 318 S CB -1.168 62.137 63.200 0.175 0.000 0.966 318 S HN 0.005 nan 8.310 nan 0.000 0.449 319 L N 0.000 121.198 121.223 -0.041 0.000 2.949 319 L HA 0.000 4.336 4.340 -0.007 0.000 0.249 319 L CA 0.000 54.711 54.840 -0.216 0.000 0.813 319 L CB 0.000 41.868 42.059 -0.318 0.000 0.961 319 L HN 0.000 nan 8.230 nan 0.000 0.502