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 1vbi_1_A DATA FIRST_RESID 1 DATA SEQUENCE MRWRADFLSA WAEALLRKAG ADEPSAKAVA WALVEADLRG VGSHGLLRLP DATA SEQUENCE VYVRRLEAGL VNPSPTLPLE ERGPVALLDG EHGFGPRVAL KAVEAAQSLA DATA SEQUENCE RRHGLGAVGV RRSTHFGMAG LYAEKLAREG FVAWVTTNAE PDVVPFGGRE DATA SEQUENCE KALGTNPLAF AAPAPQGILV ADLATSESAM GKVFLAREKG ERIPPSWGVD DATA SEQUENCE REGSPTDDPH RVYALRPLGG PKGYALALLV EVLSGVLTGA GVAHGIGRMY DATA SEQUENCE DEWDRPQDVG HFLLALDPGR FVGKEAFLER MGALWQALKA TPPAPGHEEV DATA SEQUENCE FLPGELEARR RERALAEGMA LPERVVAELK ALGERYGVPW 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.100 176.300 -0.333 0.000 1.140 1 M CA 0.000 55.153 55.300 -0.245 0.000 0.988 1 M CB 0.000 32.382 32.600 -0.363 0.000 1.302 2 R N 1.100 121.317 120.500 -0.472 0.000 2.832 2 R HA 0.730 5.069 4.340 -0.000 0.000 0.271 2 R C -1.995 173.900 176.300 -0.674 0.000 0.996 2 R CA -0.472 55.393 56.100 -0.392 0.000 0.977 2 R CB 1.785 31.978 30.300 -0.178 0.000 1.168 2 R HN 0.613 nan 8.270 nan 0.000 0.482 3 W N 0.457 121.744 121.300 -0.022 0.000 2.781 3 W HA 0.503 5.163 4.660 -0.000 0.000 0.345 3 W C -0.026 176.435 176.519 -0.097 0.000 1.085 3 W CA -0.871 56.440 57.345 -0.056 0.000 1.198 3 W CB 0.934 30.393 29.460 -0.001 0.000 1.423 3 W HN 0.171 nan 8.180 nan 0.000 0.532 4 R N 1.497 122.023 120.500 0.043 0.000 2.308 4 R HA 0.423 4.763 4.340 -0.000 0.000 0.305 4 R C 1.043 177.380 176.300 0.062 0.000 1.053 4 R CA -0.021 56.048 56.100 -0.052 0.000 0.957 4 R CB 1.130 31.242 30.300 -0.314 0.000 1.022 4 R HN 0.767 nan 8.270 nan 0.000 0.461 5 A N 3.321 126.174 122.820 0.054 0.000 1.940 5 A HA -0.236 4.084 4.320 -0.000 0.000 0.219 5 A C 1.680 179.329 177.584 0.109 0.000 1.176 5 A CA 1.941 54.022 52.037 0.073 0.000 0.631 5 A CB -0.388 18.640 19.000 0.046 0.000 0.814 5 A HN 0.950 nan 8.150 nan 0.000 0.446 6 D N -1.216 119.259 120.400 0.126 0.000 2.144 6 D HA -0.186 4.454 4.640 -0.000 0.000 0.199 6 D C 1.649 178.121 176.300 0.288 0.000 0.984 6 D CA 1.073 55.183 54.000 0.184 0.000 0.834 6 D CB -0.520 40.392 40.800 0.187 0.000 0.955 6 D HN 0.351 nan 8.370 nan 0.000 0.465 7 F N 1.130 121.078 119.950 -0.005 0.000 2.113 7 F HA 0.089 4.615 4.527 -0.000 0.000 0.297 7 F C 2.622 178.395 175.800 -0.046 0.000 1.103 7 F CA 0.362 58.340 58.000 -0.038 0.000 1.248 7 F CB -0.779 38.171 39.000 -0.083 0.000 0.999 7 F HN -0.087 nan 8.300 nan 0.000 0.475 8 L N -1.299 120.007 121.223 0.137 0.000 2.046 8 L HA -0.231 4.109 4.340 -0.000 0.000 0.208 8 L C 2.661 179.642 176.870 0.185 0.000 1.077 8 L CA 1.594 56.475 54.840 0.068 0.000 0.747 8 L CB -0.925 41.158 42.059 0.040 0.000 0.896 8 L HN 0.131 nan 8.230 nan 0.000 0.432 9 S N -0.300 115.484 115.700 0.139 0.000 2.356 9 S HA -0.170 4.300 4.470 -0.000 0.000 0.223 9 S C 2.135 176.790 174.600 0.091 0.000 1.032 9 S CA 1.249 59.518 58.200 0.114 0.000 1.005 9 S CB -0.099 63.163 63.200 0.105 0.000 0.867 9 S HN 0.424 nan 8.310 nan 0.000 0.449 10 A N 0.108 122.979 122.820 0.086 0.000 1.902 10 A HA -0.084 4.236 4.320 -0.000 0.000 0.217 10 A C 1.895 179.497 177.584 0.029 0.000 1.181 10 A CA 1.552 53.609 52.037 0.033 0.000 0.623 10 A CB -1.270 17.727 19.000 -0.006 0.000 0.818 10 A HN 0.864 nan 8.150 nan 0.000 0.443 11 W N 0.713 121.948 121.300 -0.108 0.000 2.355 11 W HA -0.086 4.574 4.660 -0.000 0.000 0.309 11 W C 2.394 178.881 176.519 -0.052 0.000 1.206 11 W CA 2.134 59.416 57.345 -0.105 0.000 1.284 11 W CB -0.282 29.073 29.460 -0.175 0.000 1.145 11 W HN 0.335 nan 8.180 nan 0.000 0.502 12 A N 0.143 122.934 122.820 -0.048 0.000 1.902 12 A HA -0.271 4.049 4.320 -0.000 0.000 0.217 12 A C 2.009 179.406 177.584 -0.312 0.000 1.181 12 A CA 2.016 53.879 52.037 -0.291 0.000 0.623 12 A CB -1.169 17.840 19.000 0.014 0.000 0.818 12 A HN 0.533 nan 8.150 nan 0.000 0.443 13 E N -0.233 119.867 120.200 -0.167 0.000 2.051 13 E HA -0.142 4.208 4.350 -0.000 0.000 0.192 13 E C 2.189 178.674 176.600 -0.193 0.000 0.991 13 E CA 1.045 57.360 56.400 -0.142 0.000 0.799 13 E CB -0.256 29.405 29.700 -0.066 0.000 0.748 13 E HN 0.539 nan 8.360 nan 0.000 0.449 14 A N 1.790 124.478 122.820 -0.219 0.000 1.902 14 A HA -0.174 4.146 4.320 -0.000 0.000 0.217 14 A C 2.208 179.611 177.584 -0.302 0.000 1.181 14 A CA 1.171 53.078 52.037 -0.215 0.000 0.623 14 A CB -0.707 18.183 19.000 -0.182 0.000 0.818 14 A HN 0.425 nan 8.150 nan 0.000 0.443 15 L N -0.212 120.705 121.223 -0.509 0.000 2.017 15 L HA -0.121 4.219 4.340 -0.000 0.000 0.208 15 L C 2.355 178.938 176.870 -0.478 0.000 1.073 15 L CA 1.950 56.446 54.840 -0.575 0.000 0.745 15 L CB -1.012 40.502 42.059 -0.908 0.000 0.894 15 L HN 0.456 nan 8.230 nan 0.000 0.432 16 L N -0.396 120.598 121.223 -0.381 0.000 2.083 16 L HA -0.220 4.120 4.340 -0.000 0.000 0.209 16 L C 2.862 179.624 176.870 -0.180 0.000 1.083 16 L CA 1.169 55.851 54.840 -0.263 0.000 0.752 16 L CB -0.414 41.512 42.059 -0.223 0.000 0.899 16 L HN 0.270 nan 8.230 nan 0.000 0.433 17 R N -0.213 120.192 120.500 -0.159 0.000 2.092 17 R HA -0.168 4.172 4.340 -0.000 0.000 0.231 17 R C 2.266 178.511 176.300 -0.091 0.000 1.119 17 R CA 0.985 57.030 56.100 -0.092 0.000 0.970 17 R CB -0.216 30.040 30.300 -0.074 0.000 0.864 17 R HN 0.061 nan 8.270 nan 0.000 0.440 18 K N 1.125 121.440 120.400 -0.142 0.000 2.147 18 K HA -0.036 4.283 4.320 -0.000 0.000 0.205 18 K C 1.613 178.154 176.600 -0.098 0.000 1.049 18 K CA 1.421 57.655 56.287 -0.088 0.000 0.936 18 K CB -0.117 32.334 32.500 -0.081 0.000 0.722 18 K HN 0.155 nan 8.250 nan 0.000 0.446 19 A N -1.081 121.554 122.820 -0.309 0.000 2.235 19 A HA 0.284 4.604 4.320 -0.000 0.000 0.208 19 A C 1.431 179.009 177.584 -0.010 0.000 1.172 19 A CA 0.946 52.825 52.037 -0.263 0.000 0.786 19 A CB -0.382 18.334 19.000 -0.473 0.000 0.804 19 A HN 0.488 nan 8.150 nan 0.000 0.479 20 G N -2.360 106.437 108.800 -0.005 0.000 2.231 20 G HA2 0.158 4.118 3.960 -0.000 0.000 0.206 20 G HA3 0.158 4.118 3.960 -0.000 0.000 0.206 20 G C 0.439 175.366 174.900 0.046 0.000 0.996 20 G CA 0.039 45.160 45.100 0.035 0.000 0.645 20 G HN 1.479 nan 8.290 nan 0.000 0.498 21 A N 1.065 123.922 122.820 0.062 0.000 2.425 21 A HA 0.549 4.869 4.320 -0.000 0.000 0.249 21 A C 0.685 178.304 177.584 0.057 0.000 1.084 21 A CA 0.633 52.736 52.037 0.111 0.000 0.781 21 A CB 0.163 19.272 19.000 0.182 0.000 1.019 21 A HN 0.900 nan 8.150 nan 0.000 0.490 22 D N 0.922 121.360 120.400 0.064 0.000 2.371 22 D HA 0.014 4.654 4.640 -0.000 0.000 0.242 22 D C 0.855 177.170 176.300 0.025 0.000 1.218 22 D CA -0.009 54.013 54.000 0.036 0.000 0.945 22 D CB 0.328 41.149 40.800 0.034 0.000 1.137 22 D HN 0.662 nan 8.370 nan 0.000 0.464 23 E N -0.208 119.998 120.200 0.010 0.000 2.058 23 E HA -0.156 4.194 4.350 -0.000 0.000 0.194 23 E C -0.825 175.778 176.600 0.004 0.000 0.997 23 E CA 1.118 57.518 56.400 -0.001 0.000 0.801 23 E CB -0.782 28.915 29.700 -0.005 0.000 0.746 23 E HN 0.400 nan 8.360 nan 0.000 0.450 24 P HA -0.100 nan 4.420 nan 0.000 0.215 24 P C 1.256 178.576 177.300 0.033 0.000 1.153 24 P CA 1.459 64.567 63.100 0.012 0.000 0.853 24 P CB 0.071 31.778 31.700 0.013 0.000 0.788 25 S N -0.465 115.273 115.700 0.063 0.000 2.368 25 S HA -0.121 4.349 4.470 -0.000 0.000 0.224 25 S C 2.078 176.693 174.600 0.026 0.000 1.029 25 S CA 1.358 59.625 58.200 0.111 0.000 0.988 25 S CB -1.140 62.193 63.200 0.221 0.000 0.838 25 S HN 0.132 nan 8.310 nan 0.000 0.462 26 A N 1.883 124.700 122.820 -0.005 0.000 1.877 26 A HA -0.144 4.176 4.320 -0.000 0.000 0.216 26 A C 2.050 179.609 177.584 -0.041 0.000 1.186 26 A CA 1.544 53.539 52.037 -0.070 0.000 0.620 26 A CB -0.457 18.504 19.000 -0.066 0.000 0.822 26 A HN 0.446 nan 8.150 nan 0.000 0.443 27 K N -0.360 120.037 120.400 -0.005 0.000 2.057 27 K HA -0.049 4.271 4.320 -0.000 0.000 0.207 27 K C 2.328 178.976 176.600 0.080 0.000 1.049 27 K CA 1.095 57.397 56.287 0.025 0.000 0.931 27 K CB -0.332 32.171 32.500 0.005 0.000 0.714 27 K HN 0.443 nan 8.250 nan 0.000 0.440 28 A N 1.026 123.889 122.820 0.072 0.000 1.902 28 A HA -0.128 4.192 4.320 -0.000 0.000 0.217 28 A C 2.380 180.118 177.584 0.257 0.000 1.181 28 A CA 1.477 53.607 52.037 0.154 0.000 0.623 28 A CB -0.649 18.428 19.000 0.128 0.000 0.818 28 A HN 0.073 nan 8.150 nan 0.000 0.443 29 V N -0.221 119.756 119.914 0.105 0.000 2.358 29 V HA -0.198 3.922 4.120 -0.000 0.000 0.246 29 V C 3.052 179.192 176.094 0.076 0.000 1.047 29 V CA 1.783 64.123 62.300 0.066 0.000 1.035 29 V CB -1.226 30.464 31.823 -0.221 0.000 0.658 29 V HN 0.613 nan 8.190 nan 0.000 0.452 30 A N -0.623 122.228 122.820 0.051 0.000 1.908 30 A HA -0.301 4.019 4.320 -0.000 0.000 0.218 30 A C 1.954 179.609 177.584 0.118 0.000 1.181 30 A CA 2.158 54.231 52.037 0.059 0.000 0.627 30 A CB -0.946 18.082 19.000 0.048 0.000 0.818 30 A HN 0.754 nan 8.150 nan 0.000 0.445 31 W N 0.635 121.927 121.300 -0.012 0.000 2.353 31 W HA -0.137 4.523 4.660 -0.001 0.000 0.319 31 W C 2.461 178.964 176.519 -0.028 0.000 1.207 31 W CA 2.448 59.783 57.345 -0.016 0.000 1.291 31 W CB -0.487 28.962 29.460 -0.018 0.000 1.159 31 W HN 0.350 nan 8.180 nan 0.000 0.478 32 A N 0.643 123.461 122.820 -0.004 0.000 1.892 32 A HA -0.221 4.099 4.320 -0.000 0.000 0.218 32 A C 2.163 179.582 177.584 -0.275 0.000 1.188 32 A CA 2.254 54.088 52.037 -0.338 0.000 0.631 32 A CB -1.187 17.875 19.000 0.102 0.000 0.822 32 A HN 0.455 nan 8.150 nan 0.000 0.447 33 L N -0.777 120.385 121.223 -0.102 0.000 2.044 33 L HA -0.124 4.216 4.340 -0.000 0.000 0.205 33 L C 2.530 179.338 176.870 -0.104 0.000 1.075 33 L CA 1.091 55.880 54.840 -0.086 0.000 0.747 33 L CB -0.751 41.264 42.059 -0.073 0.000 0.903 33 L HN 0.241 nan 8.230 nan 0.000 0.435 34 V N -0.362 119.494 119.914 -0.097 0.000 2.358 34 V HA -0.202 3.918 4.120 -0.000 0.000 0.246 34 V C 2.519 178.522 176.094 -0.151 0.000 1.047 34 V CA 1.475 63.730 62.300 -0.075 0.000 1.035 34 V CB -0.478 31.333 31.823 -0.019 0.000 0.658 34 V HN 0.407 nan 8.190 nan 0.000 0.452 35 E N 0.345 120.357 120.200 -0.314 0.000 2.204 35 E HA -0.146 4.204 4.350 -0.000 0.000 0.195 35 E C 2.305 178.729 176.600 -0.294 0.000 0.990 35 E CA 1.379 57.547 56.400 -0.387 0.000 0.821 35 E CB -0.369 28.859 29.700 -0.786 0.000 0.750 35 E HN 0.596 nan 8.360 nan 0.000 0.477 36 A N 1.633 124.295 122.820 -0.263 0.000 1.897 36 A HA -0.161 4.159 4.320 -0.000 0.000 0.215 36 A C 1.877 179.412 177.584 -0.081 0.000 1.181 36 A CA 1.427 53.369 52.037 -0.157 0.000 0.620 36 A CB -0.264 18.686 19.000 -0.084 0.000 0.821 36 A HN 0.055 nan 8.150 nan 0.000 0.443 37 D N 0.205 120.568 120.400 -0.062 0.000 2.117 37 D HA -0.128 4.512 4.640 -0.000 0.000 0.197 37 D C 1.964 178.250 176.300 -0.023 0.000 0.987 37 D CA 1.068 55.056 54.000 -0.021 0.000 0.829 37 D CB -0.298 40.502 40.800 -0.001 0.000 0.961 37 D HN 0.433 nan 8.370 nan 0.000 0.460 38 L N 0.341 121.536 121.223 -0.046 0.000 2.079 38 L HA -0.144 4.195 4.340 -0.000 0.000 0.210 38 L C 2.304 179.151 176.870 -0.040 0.000 1.081 38 L CA 1.170 55.988 54.840 -0.037 0.000 0.752 38 L CB -0.197 41.830 42.059 -0.052 0.000 0.896 38 L HN -0.090 nan 8.230 nan 0.000 0.433 39 R N -0.251 120.213 120.500 -0.060 0.000 2.313 39 R HA 0.078 4.418 4.340 -0.000 0.000 0.199 39 R C 1.224 177.501 176.300 -0.039 0.000 0.958 39 R CA 0.571 56.639 56.100 -0.054 0.000 1.047 39 R CB 0.086 30.340 30.300 -0.076 0.000 0.955 39 R HN 0.477 nan 8.270 nan 0.000 0.481 40 G N 0.401 109.186 108.800 -0.025 0.000 2.141 40 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.242 40 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.242 40 G C 0.166 175.067 174.900 0.002 0.000 0.982 40 G CA 0.015 45.109 45.100 -0.010 0.000 0.662 40 G HN 0.181 nan 8.290 nan 0.000 0.527 41 V N 1.537 121.452 119.914 0.001 0.000 2.169 41 V HA 0.512 4.632 4.120 -0.000 0.000 0.271 41 V C 1.931 178.067 176.094 0.070 0.000 1.372 41 V CA 0.506 62.826 62.300 0.035 0.000 1.348 41 V CB 0.145 31.975 31.823 0.011 0.000 1.379 41 V HN 0.525 nan 8.190 nan 0.000 0.491 42 G N 1.993 110.827 108.800 0.056 0.000 2.470 42 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.220 42 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.220 42 G C 1.703 176.639 174.900 0.061 0.000 1.121 42 G CA 1.214 46.344 45.100 0.049 0.000 0.766 42 G HN 0.734 nan 8.290 nan 0.000 0.553 43 S N -0.145 115.618 115.700 0.106 0.000 2.440 43 S HA -0.120 4.350 4.470 -0.000 0.000 0.238 43 S C 1.433 175.980 174.600 -0.089 0.000 1.010 43 S CA 1.377 59.619 58.200 0.071 0.000 0.972 43 S CB -0.339 62.968 63.200 0.177 0.000 0.774 43 S HN 0.509 nan 8.310 nan 0.000 0.501 44 H N 0.370 119.486 119.070 0.076 0.000 2.575 44 H HA 0.559 5.114 4.556 -0.000 0.000 0.256 44 H C 1.039 176.384 175.328 0.029 0.000 1.162 44 H CA -0.077 56.039 56.048 0.113 0.000 0.969 44 H CB 0.281 30.130 29.762 0.145 0.000 1.796 44 H HN 0.434 nan 8.280 nan 0.000 0.607 45 G N -0.456 108.370 108.800 0.043 0.000 2.782 45 G HA2 0.216 4.176 3.960 -0.000 0.000 0.201 45 G HA3 0.216 4.176 3.960 -0.000 0.000 0.201 45 G C 0.997 175.866 174.900 -0.053 0.000 1.374 45 G CA -0.709 44.386 45.100 -0.009 0.000 1.039 45 G HN 0.251 nan 8.290 nan 0.000 0.576 46 L N 0.284 121.491 121.223 -0.027 0.000 2.349 46 L HA -0.088 4.252 4.340 -0.000 0.000 0.220 46 L C 2.701 179.556 176.870 -0.025 0.000 1.130 46 L CA 0.614 55.449 54.840 -0.010 0.000 0.791 46 L CB -0.557 41.539 42.059 0.061 0.000 0.918 46 L HN 0.506 nan 8.230 nan 0.000 0.444 47 L N -2.484 118.720 121.223 -0.032 0.000 2.353 47 L HA -0.111 4.229 4.340 -0.000 0.000 0.220 47 L C 2.304 179.150 176.870 -0.040 0.000 1.133 47 L CA 1.475 56.300 54.840 -0.025 0.000 0.798 47 L CB -0.708 41.342 42.059 -0.015 0.000 0.922 47 L HN 0.041 nan 8.230 nan 0.000 0.445 48 R N -0.126 120.298 120.500 -0.128 0.000 2.246 48 R HA 0.168 4.508 4.340 -0.000 0.000 0.199 48 R C 2.049 178.141 176.300 -0.346 0.000 0.984 48 R CA 0.623 56.575 56.100 -0.247 0.000 1.015 48 R CB -0.667 29.352 30.300 -0.468 0.000 0.930 48 R HN 0.377 nan 8.270 nan 0.000 0.475 49 L N 2.153 123.233 121.223 -0.239 0.000 2.013 49 L HA -0.093 4.247 4.340 -0.000 0.000 0.212 49 L C -0.945 175.953 176.870 0.047 0.000 1.073 49 L CA 2.081 56.847 54.840 -0.123 0.000 0.753 49 L CB -1.198 40.862 42.059 0.002 0.000 0.890 49 L HN 0.022 nan 8.230 nan 0.000 0.432 50 P HA -0.192 nan 4.420 nan 0.000 0.214 50 P C 2.126 179.537 177.300 0.186 0.000 1.163 50 P CA 1.659 64.842 63.100 0.138 0.000 0.889 50 P CB -0.100 31.670 31.700 0.116 0.000 0.790 51 V N -1.821 118.204 119.914 0.184 0.000 2.427 51 V HA -0.248 3.872 4.120 -0.000 0.000 0.248 51 V C 1.998 178.263 176.094 0.284 0.000 1.051 51 V CA 1.751 64.178 62.300 0.212 0.000 1.048 51 V CB -1.243 30.619 31.823 0.065 0.000 0.666 51 V HN -0.016 nan 8.190 nan 0.000 0.456 52 Y N 0.246 120.601 120.300 0.093 0.000 2.128 52 Y HA -0.172 4.378 4.550 -0.000 0.000 0.284 52 Y C 2.579 178.649 175.900 0.284 0.000 1.154 52 Y CA 1.841 60.069 58.100 0.214 0.000 1.149 52 Y CB -1.021 37.571 38.460 0.219 0.000 0.976 52 Y HN 0.147 nan 8.280 nan 0.000 0.505 53 V N -0.110 120.030 119.914 0.376 0.000 2.427 53 V HA -0.261 3.859 4.120 -0.000 0.000 0.248 53 V C 2.341 178.599 176.094 0.274 0.000 1.051 53 V CA 1.689 64.158 62.300 0.282 0.000 1.048 53 V CB -0.480 31.445 31.823 0.170 0.000 0.666 53 V HN 0.318 nan 8.190 nan 0.000 0.456 54 R N -0.287 120.389 120.500 0.293 0.000 2.096 54 R HA -0.093 4.246 4.340 -0.000 0.000 0.235 54 R C 2.561 179.103 176.300 0.403 0.000 1.127 54 R CA 1.040 57.347 56.100 0.346 0.000 0.968 54 R CB -0.311 30.233 30.300 0.408 0.000 0.861 54 R HN 0.397 nan 8.270 nan 0.000 0.440 55 R N 0.732 121.369 120.500 0.229 0.000 2.081 55 R HA -0.116 4.224 4.340 -0.000 0.000 0.235 55 R C 2.268 178.555 176.300 -0.022 0.000 1.131 55 R CA 0.890 56.959 56.100 -0.052 0.000 0.960 55 R CB -0.806 29.327 30.300 -0.279 0.000 0.856 55 R HN 0.184 nan 8.270 nan 0.000 0.436 56 L N 1.787 123.027 121.223 0.028 0.000 2.027 56 L HA -0.116 4.224 4.340 -0.000 0.000 0.206 56 L C 1.938 178.851 176.870 0.071 0.000 1.074 56 L CA 1.795 56.634 54.840 -0.003 0.000 0.745 56 L CB -0.481 41.660 42.059 0.136 0.000 0.898 56 L HN 0.122 nan 8.230 nan 0.000 0.433 57 E N -0.278 120.014 120.200 0.152 0.000 2.097 57 E HA -0.233 4.117 4.350 -0.000 0.000 0.196 57 E C 1.967 178.645 176.600 0.131 0.000 1.000 57 E CA 1.229 57.727 56.400 0.162 0.000 0.804 57 E CB -0.351 29.470 29.700 0.201 0.000 0.740 57 E HN 0.647 nan 8.360 nan 0.000 0.454 58 A N 0.169 123.092 122.820 0.171 0.000 2.239 58 A HA 0.163 4.483 4.320 -0.000 0.000 0.209 58 A C 1.680 179.314 177.584 0.084 0.000 1.171 58 A CA 0.881 53.023 52.037 0.174 0.000 0.768 58 A CB -0.460 18.768 19.000 0.380 0.000 0.790 58 A HN 0.359 nan 8.150 nan 0.000 0.478 59 G N -1.300 107.519 108.800 0.033 0.000 2.147 59 G HA2 -0.240 3.719 3.960 -0.000 0.000 0.244 59 G HA3 -0.240 3.719 3.960 -0.000 0.000 0.244 59 G C 0.516 175.370 174.900 -0.077 0.000 1.005 59 G CA 0.475 45.564 45.100 -0.018 0.000 0.713 59 G HN 0.529 nan 8.290 nan 0.000 0.515 60 L N -0.799 120.355 121.223 -0.115 0.000 2.607 60 L HA 0.356 4.696 4.340 -0.000 0.000 0.228 60 L C 0.485 177.190 176.870 -0.275 0.000 1.123 60 L CA 0.091 54.803 54.840 -0.212 0.000 0.890 60 L CB 0.611 42.511 42.059 -0.266 0.000 1.103 60 L HN 0.138 nan 8.230 nan 0.000 0.468 61 V N -0.076 119.671 119.914 -0.279 0.000 2.638 61 V HA 0.251 4.370 4.120 -0.000 0.000 0.306 61 V C -0.264 175.657 176.094 -0.289 0.000 1.052 61 V CA -0.910 61.150 62.300 -0.399 0.000 0.885 61 V CB 2.100 33.444 31.823 -0.798 0.000 0.999 61 V HN 0.089 nan 8.190 nan 0.000 0.424 62 N N 6.851 125.432 118.700 -0.199 0.000 2.452 62 N HA 0.179 4.919 4.740 -0.000 0.000 0.266 62 N C -1.326 174.124 175.510 -0.100 0.000 1.175 62 N CA -1.489 51.503 53.050 -0.098 0.000 0.945 62 N CB 1.831 40.296 38.487 -0.036 0.000 1.063 62 N HN 0.375 nan 8.380 nan 0.000 0.472 63 P HA -0.010 nan 4.420 nan 0.000 0.225 63 P C -0.042 177.291 177.300 0.055 0.000 1.156 63 P CA 0.570 63.687 63.100 0.027 0.000 0.787 63 P CB 0.606 32.326 31.700 0.033 0.000 0.802 64 S N 0.393 116.109 115.700 0.027 0.000 2.605 64 S HA 0.311 4.781 4.470 -0.000 0.000 0.142 64 S C -2.756 171.853 174.600 0.015 0.000 1.452 64 S CA -1.179 57.038 58.200 0.029 0.000 1.240 64 S CB 0.123 63.337 63.200 0.023 0.000 1.538 64 S HN -0.063 nan 8.310 nan 0.000 0.394 65 P HA 0.191 nan 4.420 nan 0.000 0.271 65 P C 0.932 178.231 177.300 -0.002 0.000 1.218 65 P CA -0.096 63.002 63.100 -0.003 0.000 0.780 65 P CB 0.999 32.694 31.700 -0.009 0.000 0.901 66 T N -1.673 112.874 114.554 -0.012 0.000 3.067 66 T HA 0.076 4.426 4.350 -0.000 0.000 0.257 66 T C 1.029 175.719 174.700 -0.016 0.000 1.105 66 T CA -0.193 61.900 62.100 -0.012 0.000 1.104 66 T CB -0.781 68.079 68.868 -0.014 0.000 0.925 66 T HN 0.386 nan 8.240 nan 0.000 0.498 67 L N 0.242 121.451 121.223 -0.023 0.000 3.664 67 L HA -0.074 4.265 4.340 -0.000 0.000 0.560 67 L C -2.477 174.374 176.870 -0.031 0.000 1.285 67 L CA -0.769 54.054 54.840 -0.028 0.000 0.864 67 L CB -1.764 40.285 42.059 -0.016 0.000 1.512 67 L HN 0.248 nan 8.230 nan 0.000 0.853 68 P HA 0.192 nan 4.420 nan 0.000 0.262 68 P C -0.429 176.850 177.300 -0.035 0.000 1.182 68 P CA 0.065 63.144 63.100 -0.034 0.000 0.761 68 P CB 0.752 32.428 31.700 -0.040 0.000 0.795 69 L N 3.701 124.906 121.223 -0.029 0.000 2.385 69 L HA 0.461 4.801 4.340 -0.000 0.000 0.273 69 L C -0.494 176.361 176.870 -0.025 0.000 0.990 69 L CA -0.489 54.334 54.840 -0.029 0.000 0.821 69 L CB 1.685 43.728 42.059 -0.027 0.000 1.279 69 L HN 0.408 nan 8.230 nan 0.000 0.412 70 E N 3.212 123.396 120.200 -0.027 0.000 2.234 70 E HA 0.661 5.011 4.350 -0.000 0.000 0.266 70 E C -1.520 175.065 176.600 -0.024 0.000 0.877 70 E CA -0.768 55.618 56.400 -0.023 0.000 0.758 70 E CB 2.019 31.705 29.700 -0.023 0.000 1.170 70 E HN 0.591 nan 8.360 nan 0.000 0.415 71 E N 2.270 122.459 120.200 -0.019 0.000 2.312 71 E HA 0.535 4.885 4.350 -0.000 0.000 0.267 71 E C -0.948 175.637 176.600 -0.024 0.000 0.894 71 E CA -1.223 55.163 56.400 -0.023 0.000 0.773 71 E CB 2.769 32.462 29.700 -0.012 0.000 1.241 71 E HN 0.431 nan 8.360 nan 0.000 0.432 72 R N 1.223 121.696 120.500 -0.045 0.000 2.549 72 R HA 0.388 4.728 4.340 -0.000 0.000 0.291 72 R C 0.155 176.384 176.300 -0.118 0.000 1.164 72 R CA 0.543 56.610 56.100 -0.054 0.000 0.973 72 R CB 0.852 31.127 30.300 -0.043 0.000 1.210 72 R HN 0.813 nan 8.270 nan 0.000 0.422 73 G N 5.288 113.988 108.800 -0.166 0.000 2.574 73 G HA2 -0.305 3.654 3.960 -0.000 0.000 0.286 73 G HA3 -0.305 3.654 3.960 -0.000 0.000 0.286 73 G C -1.655 172.813 174.900 -0.720 0.000 1.212 73 G CA 0.121 44.951 45.100 -0.450 0.000 0.979 73 G HN 0.534 nan 8.290 nan 0.000 0.557 74 P HA 0.317 nan 4.420 nan 0.000 0.253 74 P C 0.053 177.271 177.300 -0.137 0.000 1.260 74 P CA 0.505 63.407 63.100 -0.331 0.000 0.800 74 P CB 0.187 31.779 31.700 -0.180 0.000 1.162 75 V N 0.464 120.302 119.914 -0.127 0.000 2.555 75 V HA 0.730 4.850 4.120 -0.000 0.000 0.302 75 V C 0.094 176.154 176.094 -0.057 0.000 1.038 75 V CA -0.887 61.373 62.300 -0.067 0.000 0.887 75 V CB 1.731 33.530 31.823 -0.039 0.000 0.991 75 V HN 0.122 nan 8.190 nan 0.000 0.434 76 A N 5.047 127.836 122.820 -0.051 0.000 2.475 76 A HA 0.925 5.245 4.320 -0.000 0.000 0.301 76 A C -1.331 176.229 177.584 -0.040 0.000 1.059 76 A CA -0.573 51.437 52.037 -0.045 0.000 0.710 76 A CB 1.497 20.466 19.000 -0.051 0.000 1.288 76 A HN 0.751 nan 8.150 nan 0.000 0.408 77 L N 1.941 123.144 121.223 -0.034 0.000 2.341 77 L HA 0.608 4.948 4.340 -0.000 0.000 0.278 77 L C -1.150 175.697 176.870 -0.039 0.000 1.005 77 L CA -0.860 53.961 54.840 -0.031 0.000 0.818 77 L CB 1.808 43.851 42.059 -0.027 0.000 1.259 77 L HN 0.676 nan 8.230 nan 0.000 0.418 78 L N 2.996 124.193 121.223 -0.044 0.000 2.362 78 L HA 0.507 4.847 4.340 -0.000 0.000 0.275 78 L C -0.812 176.019 176.870 -0.065 0.000 0.998 78 L CA -0.097 54.714 54.840 -0.048 0.000 0.820 78 L CB 1.709 43.744 42.059 -0.039 0.000 1.270 78 L HN 0.407 nan 8.230 nan 0.000 0.415 79 D N 2.969 123.326 120.400 -0.071 0.000 2.396 79 D HA 0.346 4.986 4.640 -0.000 0.000 0.225 79 D C 1.025 177.261 176.300 -0.108 0.000 1.121 79 D CA 0.083 54.022 54.000 -0.102 0.000 0.853 79 D CB 1.809 42.552 40.800 -0.096 0.000 1.043 79 D HN 0.754 nan 8.370 nan 0.000 0.500 80 G N 2.660 111.380 108.800 -0.132 0.000 2.598 80 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.215 80 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.215 80 G C 0.515 175.330 174.900 -0.142 0.000 1.131 80 G CA 0.008 45.042 45.100 -0.110 0.000 0.785 80 G HN 0.766 nan 8.290 nan 0.000 0.539 81 E N -0.979 119.078 120.200 -0.238 0.000 2.539 81 E HA -0.281 4.069 4.350 -0.000 0.000 0.253 81 E C 0.248 176.709 176.600 -0.231 0.000 1.145 81 E CA 0.474 56.709 56.400 -0.276 0.000 0.738 81 E CB -1.967 27.660 29.700 -0.122 0.000 1.308 81 E HN 0.890 nan 8.360 nan 0.000 0.409 82 H N -4.019 114.993 119.070 -0.096 0.000 2.958 82 H HA -0.169 4.387 4.556 -0.000 0.000 0.274 82 H C 1.006 176.236 175.328 -0.163 0.000 1.184 82 H CA 0.449 56.419 56.048 -0.131 0.000 1.143 82 H CB -1.450 28.231 29.762 -0.135 0.000 1.297 82 H HN 0.466 nan 8.280 nan 0.000 0.356 83 G N -0.614 108.159 108.800 -0.045 0.000 2.616 83 G HA2 0.382 4.342 3.960 -0.000 0.000 0.268 83 G HA3 0.382 4.342 3.960 -0.000 0.000 0.268 83 G C -0.138 174.728 174.900 -0.057 0.000 1.213 83 G CA -0.696 44.367 45.100 -0.061 0.000 0.926 83 G HN 0.210 nan 8.290 nan 0.000 0.523 84 F N 0.332 120.287 119.950 0.008 0.000 2.607 84 F HA 0.183 4.709 4.527 -0.000 0.000 0.374 84 F C 2.004 177.846 175.800 0.070 0.000 1.104 84 F CA 0.712 58.712 58.000 -0.001 0.000 1.296 84 F CB 1.109 40.131 39.000 0.036 0.000 1.085 84 F HN 0.533 nan 8.300 nan 0.000 0.584 85 G N 3.595 112.580 108.800 0.308 0.000 2.513 85 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.219 85 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.219 85 G C -0.849 174.272 174.900 0.369 0.000 1.160 85 G CA 0.718 46.036 45.100 0.364 0.000 0.767 85 G HN 0.499 nan 8.290 nan 0.000 0.571 86 P HA -0.094 nan 4.420 nan 0.000 0.216 86 P C 1.869 179.350 177.300 0.303 0.000 1.150 86 P CA 1.420 64.783 63.100 0.439 0.000 0.837 86 P CB 0.019 31.995 31.700 0.460 0.000 0.786 87 R N 0.107 120.760 120.500 0.255 0.000 2.066 87 R HA -0.083 4.257 4.340 -0.000 0.000 0.232 87 R C 1.865 178.236 176.300 0.118 0.000 1.131 87 R CA 1.808 58.009 56.100 0.169 0.000 0.955 87 R CB -1.571 28.844 30.300 0.191 0.000 0.851 87 R HN -0.021 nan 8.270 nan 0.000 0.432 88 V N 1.113 121.109 119.914 0.136 0.000 2.295 88 V HA -0.174 3.946 4.120 -0.000 0.000 0.246 88 V C 2.432 178.566 176.094 0.067 0.000 1.049 88 V CA 1.979 64.337 62.300 0.096 0.000 1.024 88 V CB -1.109 30.786 31.823 0.121 0.000 0.648 88 V HN 0.545 nan 8.190 nan 0.000 0.447 89 A N -0.329 122.511 122.820 0.034 0.000 1.902 89 A HA -0.147 4.172 4.320 -0.000 0.000 0.217 89 A C 2.221 179.722 177.584 -0.138 0.000 1.181 89 A CA 1.728 53.638 52.037 -0.212 0.000 0.623 89 A CB -0.554 17.906 19.000 -0.900 0.000 0.818 89 A HN 0.505 nan 8.150 nan 0.000 0.443 90 L N -1.003 120.227 121.223 0.012 0.000 2.141 90 L HA -0.156 4.184 4.340 -0.000 0.000 0.209 90 L C 2.552 179.405 176.870 -0.028 0.000 1.094 90 L CA 1.612 56.462 54.840 0.015 0.000 0.763 90 L CB -0.279 41.752 42.059 -0.046 0.000 0.908 90 L HN 0.345 nan 8.230 nan 0.000 0.437 91 K N 0.767 121.156 120.400 -0.018 0.000 2.103 91 K HA -0.068 4.252 4.320 -0.000 0.000 0.204 91 K C 1.984 178.563 176.600 -0.035 0.000 1.052 91 K CA 1.445 57.717 56.287 -0.025 0.000 0.945 91 K CB -0.243 32.250 32.500 -0.012 0.000 0.722 91 K HN 0.178 nan 8.250 nan 0.000 0.443 92 A N 0.141 122.940 122.820 -0.036 0.000 1.933 92 A HA -0.077 4.243 4.320 -0.000 0.000 0.218 92 A C 2.291 179.834 177.584 -0.068 0.000 1.175 92 A CA 1.688 53.694 52.037 -0.052 0.000 0.628 92 A CB -0.722 18.253 19.000 -0.042 0.000 0.814 92 A HN 0.115 nan 8.150 nan 0.000 0.444 93 V N 0.067 119.950 119.914 -0.050 0.000 2.343 93 V HA -0.280 3.840 4.120 -0.000 0.000 0.247 93 V C 2.534 178.589 176.094 -0.065 0.000 1.051 93 V CA 2.351 64.626 62.300 -0.041 0.000 1.036 93 V CB -0.645 31.190 31.823 0.020 0.000 0.654 93 V HN 0.793 nan 8.190 nan 0.000 0.451 94 E N 0.156 120.323 120.200 -0.055 0.000 2.077 94 E HA -0.235 4.115 4.350 -0.000 0.000 0.193 94 E C 2.222 178.784 176.600 -0.063 0.000 0.989 94 E CA 1.438 57.806 56.400 -0.053 0.000 0.800 94 E CB -0.215 29.458 29.700 -0.045 0.000 0.746 94 E HN 0.570 nan 8.360 nan 0.000 0.452 95 A N 1.141 123.921 122.820 -0.067 0.000 1.898 95 A HA -0.059 4.261 4.320 -0.000 0.000 0.216 95 A C 2.395 179.918 177.584 -0.103 0.000 1.181 95 A CA 1.703 53.699 52.037 -0.069 0.000 0.620 95 A CB -0.743 18.220 19.000 -0.062 0.000 0.819 95 A HN 0.416 nan 8.150 nan 0.000 0.442 96 A N -0.729 122.006 122.820 -0.141 0.000 1.902 96 A HA -0.233 4.087 4.320 -0.000 0.000 0.217 96 A C 2.217 179.603 177.584 -0.329 0.000 1.181 96 A CA 1.846 53.755 52.037 -0.213 0.000 0.623 96 A CB -0.603 18.263 19.000 -0.223 0.000 0.818 96 A HN 0.675 nan 8.150 nan 0.000 0.443 97 Q N -0.472 119.136 119.800 -0.319 0.000 2.050 97 Q HA -0.179 4.161 4.340 -0.000 0.000 0.202 97 Q C 2.349 178.236 176.000 -0.187 0.000 0.980 97 Q CA 2.004 57.568 55.803 -0.399 0.000 0.840 97 Q CB -0.277 28.411 28.738 -0.085 0.000 0.898 97 Q HN 0.605 nan 8.270 nan 0.000 0.424 98 S N -0.035 115.614 115.700 -0.085 0.000 2.359 98 S HA -0.137 4.332 4.470 -0.000 0.000 0.224 98 S C 1.980 176.570 174.600 -0.016 0.000 1.035 98 S CA 1.242 59.427 58.200 -0.026 0.000 1.018 98 S CB -0.321 62.868 63.200 -0.019 0.000 0.876 98 S HN 0.452 nan 8.310 nan 0.000 0.448 99 L N 0.937 122.147 121.223 -0.022 0.000 2.017 99 L HA -0.058 4.282 4.340 -0.000 0.000 0.208 99 L C 2.983 179.900 176.870 0.077 0.000 1.073 99 L CA 1.295 56.182 54.840 0.079 0.000 0.745 99 L CB -0.740 41.342 42.059 0.039 0.000 0.894 99 L HN 0.422 nan 8.230 nan 0.000 0.432 100 A N -0.041 122.738 122.820 -0.068 0.000 1.933 100 A HA -0.235 4.085 4.320 -0.000 0.000 0.218 100 A C 2.427 180.085 177.584 0.123 0.000 1.175 100 A CA 1.640 53.657 52.037 -0.033 0.000 0.628 100 A CB -0.572 18.215 19.000 -0.354 0.000 0.814 100 A HN 0.347 nan 8.150 nan 0.000 0.444 101 R N -0.521 120.056 120.500 0.129 0.000 2.096 101 R HA -0.091 4.249 4.340 -0.000 0.000 0.235 101 R C 2.184 178.505 176.300 0.036 0.000 1.127 101 R CA 1.604 57.806 56.100 0.171 0.000 0.968 101 R CB -0.125 30.270 30.300 0.160 0.000 0.861 101 R HN 0.530 nan 8.270 nan 0.000 0.440 102 R N -1.733 118.732 120.500 -0.058 0.000 2.156 102 R HA 0.069 4.409 4.340 -0.000 0.000 0.207 102 R C 1.398 177.467 176.300 -0.385 0.000 1.040 102 R CA 0.763 56.713 56.100 -0.251 0.000 1.013 102 R CB 0.180 30.247 30.300 -0.389 0.000 0.931 102 R HN 0.367 nan 8.270 nan 0.000 0.465 103 H N -1.758 117.328 119.070 0.027 0.000 2.827 103 H HA 0.291 4.847 4.556 -0.000 0.000 0.269 103 H C 1.216 176.568 175.328 0.040 0.000 1.031 103 H CA 0.812 56.874 56.048 0.024 0.000 1.202 103 H CB 1.686 31.457 29.762 0.014 0.000 1.511 103 H HN 0.444 nan 8.280 nan 0.000 0.517 104 G N 1.207 110.100 108.800 0.154 0.000 2.284 104 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.230 104 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.230 104 G C 0.101 175.130 174.900 0.216 0.000 1.021 104 G CA 0.210 45.410 45.100 0.167 0.000 0.619 104 G HN 0.246 nan 8.290 nan 0.000 0.510 105 L N -0.036 121.294 121.223 0.179 0.000 2.409 105 L HA 0.754 5.094 4.340 -0.000 0.000 0.262 105 L C 0.109 177.018 176.870 0.064 0.000 0.992 105 L CA -0.550 54.373 54.840 0.139 0.000 0.817 105 L CB 2.520 44.675 42.059 0.160 0.000 1.350 105 L HN 0.403 nan 8.230 nan 0.000 0.411 106 G N 1.223 110.014 108.800 -0.015 0.000 2.753 106 G HA2 0.680 4.640 3.960 -0.000 0.000 0.282 106 G HA3 0.680 4.640 3.960 -0.000 0.000 0.282 106 G C -1.399 173.431 174.900 -0.116 0.000 1.512 106 G CA -0.242 44.815 45.100 -0.072 0.000 1.076 106 G HN 0.695 nan 8.290 nan 0.000 0.545 107 A N 1.828 124.582 122.820 -0.110 0.000 2.318 107 A HA 0.832 5.151 4.320 -0.000 0.000 0.324 107 A C -0.647 176.807 177.584 -0.216 0.000 1.170 107 A CA -0.634 51.278 52.037 -0.209 0.000 0.810 107 A CB 1.800 20.765 19.000 -0.058 0.000 1.198 107 A HN 1.053 nan 8.150 nan 0.000 0.484 108 V N 1.913 121.621 119.914 -0.344 0.000 2.444 108 V HA 0.644 4.763 4.120 -0.000 0.000 0.294 108 V C 0.644 176.628 176.094 -0.184 0.000 1.022 108 V CA -0.272 61.904 62.300 -0.207 0.000 0.850 108 V CB 1.770 33.494 31.823 -0.165 0.000 0.992 108 V HN 1.135 nan 8.190 nan 0.000 0.426 109 G N 3.742 112.517 108.800 -0.042 0.000 2.377 109 G HA2 0.564 4.524 3.960 -0.000 0.000 0.316 109 G HA3 0.564 4.524 3.960 -0.000 0.000 0.316 109 G C -0.724 174.177 174.900 0.002 0.000 1.115 109 G CA -0.318 44.815 45.100 0.054 0.000 0.952 109 G HN 0.536 nan 8.290 nan 0.000 0.441 110 V N 3.697 123.611 119.914 -0.001 0.000 2.427 110 V HA 0.649 4.768 4.120 -0.000 0.000 0.286 110 V C 0.403 176.416 176.094 -0.135 0.000 1.034 110 V CA -0.766 61.499 62.300 -0.059 0.000 0.893 110 V CB 1.129 32.940 31.823 -0.021 0.000 0.982 110 V HN 0.971 nan 8.190 nan 0.000 0.452 111 R N 3.394 123.809 120.500 -0.142 0.000 2.888 111 R HA 0.711 5.051 4.340 -0.000 0.000 0.266 111 R C -0.276 175.904 176.300 -0.200 0.000 1.020 111 R CA -0.976 55.023 56.100 -0.168 0.000 0.963 111 R CB 1.226 31.456 30.300 -0.117 0.000 1.197 111 R HN 0.490 nan 8.270 nan 0.000 0.481 112 R N -0.030 120.349 120.500 -0.202 0.000 3.525 112 R HA -0.159 4.180 4.340 -0.000 0.000 0.276 112 R C -0.432 175.735 176.300 -0.223 0.000 1.116 112 R CA 1.024 56.975 56.100 -0.249 0.000 0.745 112 R CB -1.887 28.163 30.300 -0.417 0.000 1.185 112 R HN 0.767 nan 8.270 nan 0.000 0.454 113 S N -0.631 114.937 115.700 -0.221 0.000 2.719 113 S HA 0.658 5.128 4.470 -0.000 0.000 0.285 113 S C 0.612 175.153 174.600 -0.099 0.000 1.137 113 S CA 0.242 58.339 58.200 -0.172 0.000 1.012 113 S CB 1.536 64.523 63.200 -0.356 0.000 1.134 113 S HN 0.401 nan 8.310 nan 0.000 0.544 114 T N -1.129 113.417 114.554 -0.014 0.000 2.773 114 T HA 0.419 4.769 4.350 -0.000 0.000 0.278 114 T C -0.321 174.439 174.700 0.099 0.000 1.011 114 T CA -0.655 61.439 62.100 -0.011 0.000 1.014 114 T CB 0.251 69.065 68.868 -0.089 0.000 1.293 114 T HN 0.698 nan 8.240 nan 0.000 0.554 115 H N 1.231 120.295 119.070 -0.009 0.000 3.192 115 H HA -0.022 4.534 4.556 -0.000 0.000 0.295 115 H C 0.281 175.793 175.328 0.308 0.000 0.943 115 H CA 0.711 56.831 56.048 0.120 0.000 1.416 115 H CB 0.040 29.873 29.762 0.119 0.000 1.434 115 H HN 0.709 nan 8.280 nan 0.000 0.565 116 F N 3.040 122.972 119.950 -0.030 0.000 2.654 116 F HA 0.331 4.858 4.527 -0.000 0.000 0.303 116 F C 0.931 176.872 175.800 0.236 0.000 1.099 116 F CA -0.124 57.943 58.000 0.112 0.000 1.270 116 F CB 0.482 39.396 39.000 -0.144 0.000 1.024 116 F HN 0.795 nan 8.300 nan 0.000 0.548 117 G N 3.010 112.116 108.800 0.511 0.000 2.509 117 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.259 117 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.259 117 G C -0.328 174.750 174.900 0.296 0.000 1.169 117 G CA 0.005 45.407 45.100 0.503 0.000 0.953 117 G HN 0.483 nan 8.290 nan 0.000 0.563 118 M N 2.371 121.989 119.600 0.031 0.000 2.220 118 M HA 0.505 4.985 4.480 -0.000 0.000 0.343 118 M C 1.669 177.834 176.300 -0.226 0.000 1.470 118 M CA 0.743 55.943 55.300 -0.166 0.000 1.161 118 M CB 0.691 33.169 32.600 -0.204 0.000 1.737 118 M HN 1.271 nan 8.290 nan 0.000 0.464 119 A N 4.407 127.199 122.820 -0.046 0.000 1.940 119 A HA -0.065 4.254 4.320 -0.000 0.000 0.219 119 A C 1.854 179.436 177.584 -0.002 0.000 1.176 119 A CA 1.990 54.048 52.037 0.034 0.000 0.631 119 A CB -1.227 17.962 19.000 0.314 0.000 0.814 119 A HN 1.031 nan 8.150 nan 0.000 0.446 120 G N -0.291 108.479 108.800 -0.051 0.000 2.470 120 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.220 120 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.220 120 G C 1.469 176.290 174.900 -0.130 0.000 1.121 120 G CA 0.955 46.026 45.100 -0.049 0.000 0.766 120 G HN 0.467 nan 8.290 nan 0.000 0.553 121 L N -1.012 120.018 121.223 -0.321 0.000 2.046 121 L HA -0.095 4.245 4.340 -0.000 0.000 0.208 121 L C 2.641 179.347 176.870 -0.273 0.000 1.077 121 L CA 1.060 55.647 54.840 -0.422 0.000 0.747 121 L CB -0.493 41.061 42.059 -0.842 0.000 0.896 121 L HN 0.264 nan 8.230 nan 0.000 0.432 122 Y N -0.418 119.875 120.300 -0.011 0.000 2.263 122 Y HA -0.130 4.420 4.550 -0.000 0.000 0.292 122 Y C 2.662 178.571 175.900 0.014 0.000 1.130 122 Y CA 0.751 58.859 58.100 0.013 0.000 1.179 122 Y CB -0.586 37.805 38.460 -0.116 0.000 0.998 122 Y HN 0.107 nan 8.280 nan 0.000 0.532 123 A N 0.247 123.139 122.820 0.120 0.000 1.898 123 A HA -0.232 4.088 4.320 -0.000 0.000 0.216 123 A C 2.138 179.742 177.584 0.032 0.000 1.181 123 A CA 1.789 53.868 52.037 0.070 0.000 0.620 123 A CB -0.692 18.346 19.000 0.064 0.000 0.819 123 A HN 0.515 nan 8.150 nan 0.000 0.442 124 E N -0.141 120.073 120.200 0.023 0.000 2.077 124 E HA -0.247 4.103 4.350 -0.000 0.000 0.193 124 E C 2.074 178.708 176.600 0.056 0.000 0.989 124 E CA 1.514 57.930 56.400 0.027 0.000 0.800 124 E CB -0.131 29.575 29.700 0.011 0.000 0.746 124 E HN 0.620 nan 8.360 nan 0.000 0.452 125 K N 0.383 120.834 120.400 0.086 0.000 2.026 125 K HA -0.156 4.164 4.320 -0.000 0.000 0.208 125 K C 2.272 178.928 176.600 0.093 0.000 1.048 125 K CA 1.218 57.564 56.287 0.098 0.000 0.929 125 K CB -0.103 32.463 32.500 0.109 0.000 0.713 125 K HN 0.166 nan 8.250 nan 0.000 0.439 126 L N 0.344 121.628 121.223 0.101 0.000 2.083 126 L HA -0.160 4.180 4.340 -0.000 0.000 0.209 126 L C 2.590 179.570 176.870 0.184 0.000 1.083 126 L CA 1.208 56.141 54.840 0.155 0.000 0.752 126 L CB -0.475 41.637 42.059 0.088 0.000 0.899 126 L HN 0.304 nan 8.230 nan 0.000 0.433 127 A N -0.037 122.831 122.820 0.080 0.000 1.930 127 A HA -0.183 4.137 4.320 -0.000 0.000 0.217 127 A C 2.326 179.923 177.584 0.022 0.000 1.175 127 A CA 1.283 53.341 52.037 0.034 0.000 0.627 127 A CB -0.431 18.568 19.000 -0.002 0.000 0.815 127 A HN 0.322 nan 8.150 nan 0.000 0.443 128 R N -0.223 120.298 120.500 0.034 0.000 2.235 128 R HA -0.045 4.294 4.340 -0.000 0.000 0.213 128 R C 1.142 177.439 176.300 -0.005 0.000 1.059 128 R CA 1.134 57.242 56.100 0.013 0.000 0.997 128 R CB -0.096 30.221 30.300 0.027 0.000 0.884 128 R HN 0.656 nan 8.270 nan 0.000 0.462 129 E N -0.691 119.523 120.200 0.023 0.000 2.479 129 E HA 0.074 4.424 4.350 -0.000 0.000 0.193 129 E C 0.726 177.173 176.600 -0.254 0.000 1.049 129 E CA 0.362 56.759 56.400 -0.005 0.000 0.870 129 E CB 0.761 30.577 29.700 0.193 0.000 0.944 129 E HN 0.478 nan 8.360 nan 0.000 0.492 130 G N 0.852 109.504 108.800 -0.247 0.000 2.163 130 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.213 130 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.213 130 G C -0.126 174.453 174.900 -0.535 0.000 0.991 130 G CA -0.422 44.439 45.100 -0.398 0.000 0.653 130 G HN 0.137 nan 8.290 nan 0.000 0.518 131 F N -0.183 119.712 119.950 -0.091 0.000 2.440 131 F HA 0.713 5.240 4.527 -0.000 0.000 0.328 131 F C 0.760 176.433 175.800 -0.211 0.000 1.070 131 F CA -1.212 56.702 58.000 -0.143 0.000 1.011 131 F CB 1.704 40.646 39.000 -0.098 0.000 1.226 131 F HN -0.053 nan 8.300 nan 0.000 0.491 132 V N 1.936 121.800 119.914 -0.083 0.000 2.465 132 V HA 0.692 4.812 4.120 -0.000 0.000 0.279 132 V C -0.043 175.917 176.094 -0.223 0.000 1.045 132 V CA -0.484 61.646 62.300 -0.284 0.000 0.938 132 V CB 0.840 32.450 31.823 -0.355 0.000 0.986 132 V HN 0.866 nan 8.190 nan 0.000 0.467 133 A N 5.399 127.992 122.820 -0.378 0.000 2.401 133 A HA 0.822 5.142 4.320 -0.000 0.000 0.310 133 A C -1.598 175.907 177.584 -0.132 0.000 1.075 133 A CA -0.556 51.378 52.037 -0.172 0.000 0.746 133 A CB 1.553 20.514 19.000 -0.065 0.000 1.277 133 A HN 0.774 nan 8.150 nan 0.000 0.425 134 W N 2.063 123.378 121.300 0.025 0.000 2.683 134 W HA 0.600 5.260 4.660 -0.000 0.000 0.329 134 W C -1.624 174.989 176.519 0.156 0.000 1.037 134 W CA -0.742 56.722 57.345 0.198 0.000 1.232 134 W CB 1.971 31.614 29.460 0.305 0.000 1.390 134 W HN 0.492 nan 8.180 nan 0.000 0.465 135 V N 4.163 124.374 119.914 0.495 0.000 2.577 135 V HA 0.586 4.706 4.120 -0.000 0.000 0.303 135 V C -0.014 176.303 176.094 0.371 0.000 1.042 135 V CA -0.669 61.839 62.300 0.348 0.000 0.872 135 V CB 1.955 33.946 31.823 0.280 0.000 0.998 135 V HN 0.489 nan 8.190 nan 0.000 0.423 136 T N 0.067 114.821 114.554 0.333 0.000 2.896 136 T HA 0.821 5.171 4.350 -0.000 0.000 0.297 136 T C -0.652 174.166 174.700 0.196 0.000 1.108 136 T CA -0.759 61.495 62.100 0.256 0.000 1.004 136 T CB 2.218 71.185 68.868 0.166 0.000 1.159 136 T HN 0.728 nan 8.240 nan 0.000 0.499 137 T N 1.405 116.004 114.554 0.076 0.000 2.923 137 T HA 0.574 4.924 4.350 -0.000 0.000 0.311 137 T C -1.177 173.488 174.700 -0.059 0.000 1.183 137 T CA -0.763 61.290 62.100 -0.077 0.000 1.020 137 T CB 1.224 69.722 68.868 -0.617 0.000 1.165 137 T HN 0.994 nan 8.240 nan 0.000 0.482 138 N N 2.402 121.061 118.700 -0.068 0.000 2.491 138 N HA 0.853 5.593 4.740 -0.000 0.000 0.279 138 N C -0.761 174.718 175.510 -0.052 0.000 1.236 138 N CA -0.730 52.288 53.050 -0.053 0.000 0.982 138 N CB 1.130 39.582 38.487 -0.058 0.000 1.194 138 N HN 0.885 nan 8.380 nan 0.000 0.582 139 A N -1.169 121.638 122.820 -0.022 0.000 2.610 139 A HA 0.410 4.729 4.320 -0.000 0.000 0.291 139 A C -0.949 176.635 177.584 -0.001 0.000 1.086 139 A CA -0.881 51.166 52.037 0.017 0.000 0.677 139 A CB 0.758 19.803 19.000 0.076 0.000 1.278 139 A HN 0.804 nan 8.150 nan 0.000 0.414 140 E N 0.673 120.885 120.200 0.020 0.000 2.452 140 E HA 0.142 4.492 4.350 -0.000 0.000 0.261 140 E C -2.424 174.157 176.600 -0.032 0.000 0.987 140 E CA -1.037 55.358 56.400 -0.009 0.000 0.926 140 E CB -0.500 29.220 29.700 0.034 0.000 0.934 140 E HN 0.193 nan 8.360 nan 0.000 0.452 141 P HA 0.004 nan 4.420 nan 0.000 0.261 141 P C -0.417 176.851 177.300 -0.054 0.000 1.183 141 P CA 0.508 63.527 63.100 -0.134 0.000 0.761 141 P CB 0.367 31.854 31.700 -0.355 0.000 0.785 142 D N 1.258 121.634 120.400 -0.041 0.000 2.490 142 D HA 0.087 4.727 4.640 -0.000 0.000 0.246 142 D C -0.396 175.874 176.300 -0.050 0.000 1.196 142 D CA 0.489 54.461 54.000 -0.046 0.000 0.812 142 D CB 0.789 41.573 40.800 -0.027 0.000 1.191 142 D HN 0.055 nan 8.370 nan 0.000 0.531 143 V N 2.065 121.964 119.914 -0.025 0.000 2.555 143 V HA 0.435 4.554 4.120 -0.000 0.000 0.302 143 V C 0.579 176.680 176.094 0.012 0.000 1.038 143 V CA -1.204 61.095 62.300 -0.001 0.000 0.887 143 V CB 1.964 33.802 31.823 0.025 0.000 0.991 143 V HN -0.029 nan 8.190 nan 0.000 0.434 144 V N 2.808 122.730 119.914 0.013 0.000 2.881 144 V HA 0.557 4.677 4.120 -0.000 0.000 0.303 144 V C -2.001 174.072 176.094 -0.035 0.000 1.070 144 V CA -1.574 60.728 62.300 0.003 0.000 1.074 144 V CB 0.754 32.579 31.823 0.002 0.000 1.012 144 V HN 0.780 nan 8.190 nan 0.000 0.482 145 P HA 0.203 nan 4.420 nan 0.000 0.276 145 P C -0.545 176.458 177.300 -0.496 0.000 1.244 145 P CA -0.493 62.377 63.100 -0.383 0.000 0.801 145 P CB 0.638 32.141 31.700 -0.329 0.000 1.006 146 F N 1.555 120.922 119.950 -0.973 0.000 2.602 146 F HA 0.295 4.822 4.527 -0.000 0.000 0.385 146 F C 1.501 177.103 175.800 -0.330 0.000 1.063 146 F CA 1.925 59.649 58.000 -0.458 0.000 1.233 146 F CB -0.556 38.279 39.000 -0.275 0.000 1.067 146 F HN 0.739 nan 8.300 nan 0.000 0.564 147 G N 3.388 111.604 108.800 -0.973 0.000 2.176 147 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.253 147 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.253 147 G C 0.310 175.007 174.900 -0.338 0.000 0.979 147 G CA -0.041 44.647 45.100 -0.688 0.000 0.641 147 G HN 1.338 nan 8.290 nan 0.000 0.530 148 G N -0.843 107.796 108.800 -0.269 0.000 2.537 148 G HA2 0.688 4.647 3.960 -0.000 0.000 0.323 148 G HA3 0.688 4.647 3.960 -0.000 0.000 0.323 148 G C 0.507 175.361 174.900 -0.076 0.000 1.207 148 G CA -0.069 44.947 45.100 -0.140 0.000 0.976 148 G HN 0.907 nan 8.290 nan 0.000 0.487 149 R N -0.926 119.564 120.500 -0.018 0.000 2.508 149 R HA 0.340 4.679 4.340 -0.000 0.000 0.300 149 R C -0.268 176.119 176.300 0.146 0.000 0.970 149 R CA -0.194 55.930 56.100 0.041 0.000 1.102 149 R CB 0.606 30.909 30.300 0.006 0.000 1.246 149 R HN 0.425 nan 8.270 nan 0.000 0.539 150 E N 1.609 121.886 120.200 0.128 0.000 2.266 150 E HA 0.287 4.637 4.350 -0.000 0.000 0.268 150 E C -1.180 175.498 176.600 0.130 0.000 0.879 150 E CA -1.115 55.403 56.400 0.197 0.000 0.762 150 E CB 2.441 32.232 29.700 0.152 0.000 1.199 150 E HN 0.057 nan 8.360 nan 0.000 0.422 151 K N 0.857 121.321 120.400 0.107 0.000 2.484 151 K HA 0.091 4.411 4.320 -0.000 0.000 0.280 151 K C 0.217 176.902 176.600 0.140 0.000 1.013 151 K CA 0.302 56.629 56.287 0.067 0.000 1.029 151 K CB 0.627 33.134 32.500 0.011 0.000 0.902 151 K HN 0.583 nan 8.250 nan 0.000 0.481 152 A N 4.164 127.020 122.820 0.060 0.000 2.140 152 A HA 0.259 4.578 4.320 -0.000 0.000 0.199 152 A C 0.083 177.631 177.584 -0.060 0.000 1.416 152 A CA 0.017 52.088 52.037 0.057 0.000 1.018 152 A CB 0.564 19.626 19.000 0.103 0.000 1.117 152 A HN 0.530 nan 8.150 nan 0.000 0.480 153 L N -1.094 120.110 121.223 -0.031 0.000 2.376 153 L HA 0.668 5.008 4.340 -0.000 0.000 0.258 153 L C 0.621 177.470 176.870 -0.034 0.000 1.013 153 L CA -0.988 53.833 54.840 -0.033 0.000 0.822 153 L CB 1.964 44.050 42.059 0.045 0.000 1.388 153 L HN 0.233 nan 8.230 nan 0.000 0.413 154 G N -0.917 107.864 108.800 -0.033 0.000 2.588 154 G HA2 0.333 4.293 3.960 -0.000 0.000 0.281 154 G HA3 0.333 4.293 3.960 -0.000 0.000 0.281 154 G C 0.908 175.818 174.900 0.017 0.000 1.236 154 G CA 0.316 45.411 45.100 -0.007 0.000 0.969 154 G HN 0.724 nan 8.290 nan 0.000 0.504 155 T N -1.500 113.075 114.554 0.034 0.000 3.098 155 T HA -0.110 4.239 4.350 -0.000 0.000 0.266 155 T C 0.855 175.580 174.700 0.042 0.000 1.145 155 T CA 0.370 62.492 62.100 0.038 0.000 1.092 155 T CB -0.459 68.441 68.868 0.053 0.000 0.908 155 T HN 0.464 nan 8.240 nan 0.000 0.526 156 N N 2.780 121.502 118.700 0.037 0.000 2.843 156 N HA -0.097 4.643 4.740 -0.000 0.000 0.303 156 N C -2.550 172.988 175.510 0.047 0.000 1.092 156 N CA 0.608 53.676 53.050 0.030 0.000 0.802 156 N CB -0.262 38.232 38.487 0.012 0.000 0.984 156 N HN 0.465 nan 8.380 nan 0.000 0.595 157 P HA 0.231 nan 4.420 nan 0.000 0.279 157 P C -0.262 177.115 177.300 0.128 0.000 1.252 157 P CA -0.575 62.579 63.100 0.090 0.000 0.811 157 P CB 1.304 33.059 31.700 0.092 0.000 1.035 158 L N 1.366 122.678 121.223 0.148 0.000 2.362 158 L HA 0.787 5.127 4.340 -0.000 0.000 0.275 158 L C -1.192 175.832 176.870 0.257 0.000 0.998 158 L CA -0.713 54.261 54.840 0.222 0.000 0.820 158 L CB 1.646 43.836 42.059 0.217 0.000 1.270 158 L HN 0.443 nan 8.230 nan 0.000 0.415 159 A N 4.406 127.426 122.820 0.334 0.000 2.386 159 A HA 0.804 5.124 4.320 -0.000 0.000 0.311 159 A C -1.735 176.088 177.584 0.398 0.000 1.068 159 A CA -0.440 51.771 52.037 0.291 0.000 0.743 159 A CB 1.409 20.537 19.000 0.213 0.000 1.258 159 A HN 0.689 nan 8.150 nan 0.000 0.429 160 F N 1.298 121.301 119.950 0.089 0.000 2.588 160 F HA 0.686 5.213 4.527 -0.000 0.000 0.314 160 F C -0.321 175.463 175.800 -0.026 0.000 1.134 160 F CA -0.026 57.948 58.000 -0.043 0.000 0.961 160 F CB 1.683 40.548 39.000 -0.225 0.000 1.239 160 F HN 0.950 nan 8.300 nan 0.000 0.448 161 A N 3.907 126.379 122.820 -0.579 0.000 2.498 161 A HA 1.018 5.338 4.320 -0.000 0.000 0.298 161 A C -1.731 175.575 177.584 -0.463 0.000 1.075 161 A CA -0.255 51.581 52.037 -0.336 0.000 0.714 161 A CB 1.615 20.546 19.000 -0.115 0.000 1.299 161 A HN 1.743 nan 8.150 nan 0.000 0.407 162 A N 1.800 124.534 122.820 -0.144 0.000 2.540 162 A HA 0.853 5.172 4.320 -0.000 0.000 0.297 162 A C -3.278 174.389 177.584 0.140 0.000 1.056 162 A CA -1.356 50.688 52.037 0.011 0.000 0.700 162 A CB 1.564 20.663 19.000 0.166 0.000 1.280 162 A HN 0.577 nan 8.150 nan 0.000 0.398 163 P HA 0.526 nan 4.420 nan 0.000 0.279 163 P C -0.354 177.006 177.300 0.100 0.000 1.239 163 P CA 0.131 63.298 63.100 0.112 0.000 0.789 163 P CB 1.758 33.501 31.700 0.071 0.000 0.933 164 A N 3.915 126.720 122.820 -0.024 0.000 2.566 164 A HA 0.646 4.966 4.320 -0.000 0.000 0.292 164 A C -2.167 175.263 177.584 -0.257 0.000 1.112 164 A CA -1.519 50.441 52.037 -0.129 0.000 0.707 164 A CB 0.715 19.657 19.000 -0.098 0.000 1.302 164 A HN 0.178 nan 8.150 nan 0.000 0.409 165 P HA -0.105 nan 4.420 nan 0.000 0.217 165 P C 0.822 177.887 177.300 -0.393 0.000 1.150 165 P CA 1.384 64.326 63.100 -0.263 0.000 0.832 165 P CB 0.243 31.820 31.700 -0.204 0.000 0.787 166 Q N -1.260 118.117 119.800 -0.705 0.000 2.432 166 Q HA 0.323 4.663 4.340 -0.000 0.000 0.205 166 Q C 1.078 176.545 176.000 -0.889 0.000 0.945 166 Q CA 0.705 55.979 55.803 -0.881 0.000 0.924 166 Q CB 0.049 27.965 28.738 -1.370 0.000 1.016 166 Q HN 0.205 nan 8.270 nan 0.000 0.503 167 G N -0.803 107.472 108.800 -0.874 0.000 2.345 167 G HA2 0.230 4.189 3.960 -0.000 0.000 0.285 167 G HA3 0.230 4.189 3.960 -0.000 0.000 0.285 167 G C -1.813 172.967 174.900 -0.201 0.000 1.297 167 G CA -1.059 43.782 45.100 -0.432 0.000 0.875 167 G HN -0.053 nan 8.290 nan 0.000 0.506 168 I N 1.233 121.855 120.570 0.087 0.000 2.339 168 I HA 0.395 4.565 4.170 -0.000 0.000 0.290 168 I C 0.060 176.363 176.117 0.311 0.000 0.994 168 I CA -0.660 60.736 61.300 0.160 0.000 1.191 168 I CB 1.026 39.077 38.000 0.085 0.000 1.343 168 I HN 0.569 nan 8.210 nan 0.000 0.458 169 L N 8.936 130.367 121.223 0.347 0.000 2.410 169 L HA 0.317 4.657 4.340 -0.000 0.000 0.273 169 L C -0.512 176.442 176.870 0.139 0.000 1.144 169 L CA 0.469 55.463 54.840 0.257 0.000 0.863 169 L CB 0.699 42.895 42.059 0.228 0.000 1.140 169 L HN 0.325 nan 8.230 nan 0.000 0.463 170 V N 6.117 126.095 119.914 0.107 0.000 2.398 170 V HA 0.645 4.765 4.120 -0.000 0.000 0.282 170 V C 0.217 176.359 176.094 0.080 0.000 1.014 170 V CA -0.356 61.991 62.300 0.078 0.000 0.838 170 V CB 1.006 32.859 31.823 0.051 0.000 1.018 170 V HN 1.028 nan 8.190 nan 0.000 0.432 171 A N 3.172 126.069 122.820 0.127 0.000 2.289 171 A HA 0.762 5.082 4.320 -0.000 0.000 0.298 171 A C -0.485 177.170 177.584 0.119 0.000 1.208 171 A CA -0.128 51.980 52.037 0.119 0.000 0.845 171 A CB 0.659 19.755 19.000 0.159 0.000 1.125 171 A HN 0.747 nan 8.150 nan 0.000 0.517 172 D N 2.007 122.453 120.400 0.077 0.000 2.470 172 D HA 0.501 5.141 4.640 -0.000 0.000 0.233 172 D C -1.353 174.974 176.300 0.045 0.000 1.372 172 D CA -0.162 53.879 54.000 0.068 0.000 0.994 172 D CB 0.894 41.710 40.800 0.026 0.000 1.377 172 D HN 0.584 nan 8.370 nan 0.000 0.586 173 L N 0.584 121.844 121.223 0.061 0.000 2.482 173 L HA 1.008 5.347 4.340 -0.000 0.000 0.263 173 L C -0.460 176.435 176.870 0.042 0.000 0.957 173 L CA -1.216 53.647 54.840 0.038 0.000 0.836 173 L CB 1.664 43.746 42.059 0.038 0.000 1.324 173 L HN 0.241 nan 8.230 nan 0.000 0.406 174 A N 0.985 123.817 122.820 0.020 0.000 2.351 174 A HA 0.552 4.872 4.320 -0.000 0.000 0.257 174 A C 1.033 178.629 177.584 0.021 0.000 1.087 174 A CA 0.251 52.302 52.037 0.023 0.000 0.798 174 A CB 0.389 19.394 19.000 0.008 0.000 1.033 174 A HN 1.002 nan 8.150 nan 0.000 0.488 175 T N -0.952 113.619 114.554 0.029 0.000 3.107 175 T HA 0.199 4.549 4.350 -0.000 0.000 0.249 175 T C 0.675 175.393 174.700 0.030 0.000 1.096 175 T CA 0.410 62.529 62.100 0.031 0.000 1.012 175 T CB -0.761 68.129 68.868 0.036 0.000 0.977 175 T HN 0.833 nan 8.240 nan 0.000 0.527 176 S N 0.466 116.172 115.700 0.010 0.000 2.654 176 S HA 0.489 4.959 4.470 -0.000 0.000 0.283 176 S C 0.916 175.492 174.600 -0.039 0.000 1.180 176 S CA -0.746 57.452 58.200 -0.003 0.000 1.021 176 S CB 2.165 65.350 63.200 -0.024 0.000 1.018 176 S HN 0.097 nan 8.310 nan 0.000 0.532 177 E N 1.145 121.322 120.200 -0.039 0.000 2.077 177 E HA -0.024 4.326 4.350 -0.000 0.000 0.193 177 E C 0.910 177.356 176.600 -0.257 0.000 0.989 177 E CA 1.461 57.821 56.400 -0.067 0.000 0.800 177 E CB 0.023 29.740 29.700 0.027 0.000 0.746 177 E HN 0.618 nan 8.360 nan 0.000 0.452 178 S N -2.455 113.019 115.700 -0.376 0.000 3.331 178 S HA 0.838 5.308 4.470 -0.000 0.000 0.316 178 S C -1.628 172.739 174.600 -0.388 0.000 1.104 178 S CA -0.328 57.476 58.200 -0.659 0.000 0.977 178 S CB 0.822 63.148 63.200 -1.455 0.000 1.370 178 S HN 0.223 nan 8.310 nan 0.000 0.731 179 A N 0.574 123.143 122.820 -0.419 0.000 2.572 179 A HA 0.598 4.918 4.320 -0.000 0.000 0.295 179 A C 0.417 177.842 177.584 -0.264 0.000 1.072 179 A CA -0.564 51.333 52.037 -0.234 0.000 0.691 179 A CB 0.994 19.914 19.000 -0.133 0.000 1.291 179 A HN 0.662 nan 8.150 nan 0.000 0.404 180 M N 1.140 120.587 119.600 -0.255 0.000 2.202 180 M HA -0.108 4.371 4.480 -0.000 0.000 0.262 180 M C 2.090 178.049 176.300 -0.569 0.000 1.063 180 M CA 2.194 57.189 55.300 -0.508 0.000 1.097 180 M CB -1.528 30.796 32.600 -0.460 0.000 1.382 180 M HN 1.023 nan 8.290 nan 0.000 0.413 181 G N 0.326 109.021 108.800 -0.173 0.000 2.442 181 G HA2 -0.229 3.730 3.960 -0.000 0.000 0.219 181 G HA3 -0.229 3.730 3.960 -0.000 0.000 0.219 181 G C 1.789 176.694 174.900 0.008 0.000 1.141 181 G CA 0.728 45.844 45.100 0.026 0.000 0.763 181 G HN 0.454 nan 8.290 nan 0.000 0.554 182 K N -0.092 120.263 120.400 -0.074 0.000 2.155 182 K HA 0.089 4.409 4.320 -0.000 0.000 0.203 182 K C 2.495 179.184 176.600 0.149 0.000 1.052 182 K CA 0.602 56.897 56.287 0.015 0.000 0.948 182 K CB -0.049 32.339 32.500 -0.185 0.000 0.728 182 K HN 0.221 nan 8.250 nan 0.000 0.448 183 V N 0.905 120.815 119.914 -0.007 0.000 2.323 183 V HA -0.202 3.917 4.120 -0.000 0.000 0.244 183 V C 1.920 178.003 176.094 -0.019 0.000 1.041 183 V CA 1.611 63.919 62.300 0.013 0.000 1.025 183 V CB -0.510 31.199 31.823 -0.191 0.000 0.656 183 V HN 0.118 nan 8.190 nan 0.000 0.451 184 F N -0.271 119.693 119.950 0.023 0.000 2.171 184 F HA -0.144 4.383 4.527 -0.000 0.000 0.300 184 F C 2.107 177.898 175.800 -0.016 0.000 1.090 184 F CA 1.199 59.185 58.000 -0.024 0.000 1.293 184 F CB -1.143 37.832 39.000 -0.042 0.000 1.013 184 F HN 0.116 nan 8.300 nan 0.000 0.486 185 L N 0.727 122.067 121.223 0.196 0.000 2.012 185 L HA -0.113 4.227 4.340 -0.000 0.000 0.210 185 L C 2.405 179.333 176.870 0.098 0.000 1.073 185 L CA 2.078 56.996 54.840 0.129 0.000 0.748 185 L CB -1.314 40.818 42.059 0.122 0.000 0.891 185 L HN 0.052 nan 8.230 nan 0.000 0.431 186 A N -0.372 122.512 122.820 0.105 0.000 1.940 186 A HA -0.265 4.054 4.320 -0.000 0.000 0.219 186 A C 2.541 180.131 177.584 0.012 0.000 1.176 186 A CA 1.817 53.891 52.037 0.062 0.000 0.631 186 A CB -0.728 18.306 19.000 0.058 0.000 0.814 186 A HN 0.563 nan 8.150 nan 0.000 0.446 187 R N -0.078 120.399 120.500 -0.039 0.000 2.091 187 R HA -0.174 4.165 4.340 -0.000 0.000 0.238 187 R C 1.948 178.198 176.300 -0.083 0.000 1.136 187 R CA 1.869 57.830 56.100 -0.232 0.000 0.959 187 R CB -0.276 29.898 30.300 -0.210 0.000 0.856 187 R HN 0.693 nan 8.270 nan 0.000 0.437 188 E N 0.200 120.404 120.200 0.006 0.000 2.072 188 E HA -0.143 4.207 4.350 -0.000 0.000 0.190 188 E C 1.623 178.253 176.600 0.051 0.000 0.982 188 E CA 1.089 57.510 56.400 0.035 0.000 0.803 188 E CB 0.105 29.826 29.700 0.036 0.000 0.755 188 E HN 0.332 nan 8.360 nan 0.000 0.453 189 K N 0.032 120.462 120.400 0.050 0.000 2.525 189 K HA 0.047 4.366 4.320 -0.000 0.000 0.192 189 K C 0.802 177.440 176.600 0.062 0.000 1.029 189 K CA 0.401 56.719 56.287 0.051 0.000 1.029 189 K CB 0.316 32.843 32.500 0.045 0.000 0.814 189 K HN 0.193 nan 8.250 nan 0.000 0.503 190 G N 2.656 111.513 108.800 0.096 0.000 2.341 190 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.292 190 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.292 190 G C -0.531 174.426 174.900 0.095 0.000 1.021 190 G CA 0.482 45.671 45.100 0.149 0.000 0.905 190 G HN 0.430 nan 8.290 nan 0.000 0.508 191 E N -0.526 119.712 120.200 0.065 0.000 2.227 191 E HA 0.559 4.908 4.350 -0.000 0.000 0.268 191 E C 0.436 177.034 176.600 -0.003 0.000 0.990 191 E CA -1.240 55.172 56.400 0.019 0.000 0.856 191 E CB 0.954 30.653 29.700 -0.001 0.000 1.159 191 E HN 0.054 nan 8.360 nan 0.000 0.401 192 R N 1.468 121.945 120.500 -0.040 0.000 2.594 192 R HA 0.337 4.677 4.340 -0.000 0.000 0.272 192 R C 0.133 176.320 176.300 -0.189 0.000 1.074 192 R CA -0.222 55.830 56.100 -0.080 0.000 1.105 192 R CB -0.284 29.970 30.300 -0.076 0.000 1.008 192 R HN 0.572 nan 8.270 nan 0.000 0.472 193 I N -1.005 119.408 120.570 -0.261 0.000 2.797 193 I HA 0.571 4.741 4.170 -0.000 0.000 0.307 193 I C -2.297 173.504 176.117 -0.525 0.000 1.033 193 I CA -3.157 57.803 61.300 -0.565 0.000 1.071 193 I CB 2.170 39.797 38.000 -0.622 0.000 1.255 193 I HN 0.209 nan 8.210 nan 0.000 0.445 194 P HA 0.117 nan 4.420 nan 0.000 0.264 194 P C -2.050 175.081 177.300 -0.281 0.000 1.193 194 P CA -1.067 61.757 63.100 -0.459 0.000 0.763 194 P CB -0.071 31.379 31.700 -0.418 0.000 0.810 195 P HA -0.145 nan 4.420 nan 0.000 0.228 195 P C 0.995 178.334 177.300 0.066 0.000 1.151 195 P CA 1.135 64.226 63.100 -0.016 0.000 0.770 195 P CB -0.123 31.573 31.700 -0.006 0.000 0.786 196 S N -2.838 112.924 115.700 0.104 0.000 2.481 196 S HA -0.080 4.390 4.470 -0.000 0.000 0.231 196 S C 1.646 176.442 174.600 0.328 0.000 0.996 196 S CA -0.001 58.319 58.200 0.200 0.000 0.942 196 S CB -1.064 62.264 63.200 0.213 0.000 0.768 196 S HN 0.057 nan 8.310 nan 0.000 0.520 197 W N 2.555 123.866 121.300 0.018 0.000 2.407 197 W HA 0.475 5.135 4.660 -0.001 0.000 0.305 197 W C 1.429 177.949 176.519 0.001 0.000 1.196 197 W CA 0.401 57.749 57.345 0.006 0.000 1.311 197 W CB -1.092 28.363 29.460 -0.008 0.000 1.135 197 W HN 0.500 nan 8.180 nan 0.000 0.514 198 G N -1.542 107.409 108.800 0.251 0.000 2.682 198 G HA2 0.519 4.479 3.960 -0.000 0.000 0.290 198 G HA3 0.519 4.479 3.960 -0.000 0.000 0.290 198 G C -1.570 173.398 174.900 0.113 0.000 1.425 198 G CA -0.302 44.887 45.100 0.147 0.000 0.807 198 G HN 0.061 nan 8.290 nan 0.000 0.482 199 V N -1.551 118.426 119.914 0.105 0.000 3.046 199 V HA 0.837 4.957 4.120 -0.000 0.000 0.316 199 V C -0.259 175.916 176.094 0.134 0.000 1.104 199 V CA -0.817 61.543 62.300 0.099 0.000 1.006 199 V CB 1.690 33.564 31.823 0.085 0.000 1.058 199 V HN 0.917 nan 8.190 nan 0.000 0.440 200 D N 1.646 122.106 120.400 0.100 0.000 2.478 200 D HA 0.231 4.870 4.640 -0.000 0.000 0.269 200 D C 1.274 177.611 176.300 0.061 0.000 1.232 200 D CA -0.343 53.716 54.000 0.098 0.000 1.059 200 D CB 0.372 41.197 40.800 0.042 0.000 1.104 200 D HN 0.720 nan 8.370 nan 0.000 0.566 201 R N -0.696 119.747 120.500 -0.096 0.000 2.241 201 R HA -0.113 4.227 4.340 -0.000 0.000 0.224 201 R C 0.718 176.850 176.300 -0.281 0.000 1.101 201 R CA 1.110 56.925 56.100 -0.475 0.000 0.995 201 R CB -0.455 29.522 30.300 -0.537 0.000 0.870 201 R HN 0.331 nan 8.270 nan 0.000 0.463 202 E N 0.189 120.314 120.200 -0.125 0.000 2.435 202 E HA 0.106 4.456 4.350 -0.000 0.000 0.195 202 E C 1.001 177.573 176.600 -0.047 0.000 1.029 202 E CA 0.914 57.264 56.400 -0.083 0.000 0.865 202 E CB 0.538 30.204 29.700 -0.055 0.000 0.833 202 E HN 0.628 nan 8.360 nan 0.000 0.510 203 G N -0.003 108.788 108.800 -0.015 0.000 2.144 203 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.218 203 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.218 203 G C 0.231 175.130 174.900 -0.002 0.000 0.988 203 G CA 0.195 45.298 45.100 0.006 0.000 0.659 203 G HN 0.200 nan 8.290 nan 0.000 0.522 204 S N 1.610 117.312 115.700 0.003 0.000 2.541 204 S HA 0.628 5.098 4.470 -0.000 0.000 0.283 204 S C -2.173 172.441 174.600 0.024 0.000 1.196 204 S CA -1.057 57.145 58.200 0.004 0.000 1.062 204 S CB 1.998 65.196 63.200 -0.002 0.000 1.009 204 S HN 0.161 nan 8.310 nan 0.000 0.502 205 P HA 0.153 nan 4.420 nan 0.000 0.267 205 P C -0.439 176.880 177.300 0.031 0.000 1.200 205 P CA 0.131 63.254 63.100 0.039 0.000 0.772 205 P CB 0.508 32.230 31.700 0.037 0.000 0.855 206 T N 0.519 115.095 114.554 0.037 0.000 2.909 206 T HA 0.307 4.657 4.350 -0.000 0.000 0.299 206 T C -0.086 174.617 174.700 0.005 0.000 1.073 206 T CA -0.580 61.536 62.100 0.026 0.000 0.999 206 T CB 0.744 69.638 68.868 0.044 0.000 1.098 206 T HN 0.423 nan 8.240 nan 0.000 0.477 207 D N 1.785 122.178 120.400 -0.013 0.000 2.395 207 D HA 0.131 4.770 4.640 -0.000 0.000 0.213 207 D C -0.086 176.196 176.300 -0.030 0.000 1.110 207 D CA -0.194 53.775 54.000 -0.052 0.000 0.835 207 D CB 0.326 41.091 40.800 -0.059 0.000 0.965 207 D HN 0.393 nan 8.370 nan 0.000 0.505 208 D N 1.678 122.090 120.400 0.020 0.000 2.392 208 D HA 0.161 4.801 4.640 -0.000 0.000 0.228 208 D C -1.490 174.878 176.300 0.113 0.000 1.074 208 D CA -2.302 51.745 54.000 0.080 0.000 0.838 208 D CB 2.274 43.124 40.800 0.082 0.000 1.067 208 D HN -0.150 nan 8.370 nan 0.000 0.511 209 P HA -0.164 nan 4.420 nan 0.000 0.219 209 P C 0.604 177.927 177.300 0.038 0.000 1.146 209 P CA 1.080 64.207 63.100 0.045 0.000 0.808 209 P CB 0.268 31.958 31.700 -0.017 0.000 0.779 210 H N -0.441 118.667 119.070 0.064 0.000 2.491 210 H HA 0.093 4.649 4.556 -0.001 0.000 0.290 210 H C 1.945 177.320 175.328 0.079 0.000 1.050 210 H CA 0.942 57.036 56.048 0.076 0.000 1.309 210 H CB -0.365 29.431 29.762 0.056 0.000 1.392 210 H HN 0.109 nan 8.280 nan 0.000 0.554 211 R N 0.405 121.017 120.500 0.186 0.000 2.362 211 R HA 0.147 4.486 4.340 -0.000 0.000 0.227 211 R C -0.301 176.079 176.300 0.133 0.000 0.905 211 R CA -0.087 56.094 56.100 0.135 0.000 1.067 211 R CB 0.815 31.174 30.300 0.098 0.000 1.078 211 R HN 0.027 nan 8.270 nan 0.000 0.516 212 V N 1.872 121.861 119.914 0.124 0.000 2.479 212 V HA -0.109 4.011 4.120 -0.000 0.000 0.281 212 V C 0.558 176.750 176.094 0.163 0.000 1.031 212 V CA 0.452 62.824 62.300 0.119 0.000 1.038 212 V CB 0.546 32.408 31.823 0.064 0.000 0.981 212 V HN 0.242 nan 8.190 nan 0.000 0.478 213 Y N 5.049 125.373 120.300 0.040 0.000 2.441 213 Y HA 0.609 5.158 4.550 -0.001 0.000 0.288 213 Y C 0.794 176.716 175.900 0.037 0.000 1.118 213 Y CA 0.522 58.648 58.100 0.043 0.000 1.215 213 Y CB 0.480 38.963 38.460 0.038 0.000 1.118 213 Y HN 0.630 nan 8.280 nan 0.000 0.547 214 A N -0.162 122.653 122.820 -0.008 0.000 2.606 214 A HA 0.557 4.876 4.320 -0.000 0.000 0.293 214 A C -1.699 175.880 177.584 -0.009 0.000 1.082 214 A CA -0.819 51.159 52.037 -0.100 0.000 0.685 214 A CB 0.532 19.466 19.000 -0.109 0.000 1.284 214 A HN 0.153 nan 8.150 nan 0.000 0.408 215 L N 0.763 121.968 121.223 -0.029 0.000 2.439 215 L HA 0.527 4.867 4.340 -0.000 0.000 0.261 215 L C 0.621 177.508 176.870 0.029 0.000 1.153 215 L CA -0.475 54.364 54.840 -0.002 0.000 0.808 215 L CB 0.776 42.811 42.059 -0.040 0.000 1.126 215 L HN 0.757 nan 8.230 nan 0.000 0.460 216 R N 1.610 122.144 120.500 0.055 0.000 2.668 216 R HA 0.439 4.778 4.340 -0.000 0.000 0.279 216 R C -2.435 173.911 176.300 0.078 0.000 0.976 216 R CA -1.787 54.360 56.100 0.077 0.000 0.978 216 R CB 1.156 31.521 30.300 0.108 0.000 1.133 216 R HN 0.370 nan 8.270 nan 0.000 0.484 217 P HA -0.001 nan 4.420 nan 0.000 0.274 217 P C -0.615 176.744 177.300 0.098 0.000 1.231 217 P CA -0.496 62.674 63.100 0.117 0.000 0.790 217 P CB 0.666 32.477 31.700 0.186 0.000 0.951 218 L N 2.512 123.776 121.223 0.068 0.000 2.513 218 L HA 0.289 4.629 4.340 -0.000 0.000 0.272 218 L C 1.264 178.164 176.870 0.050 0.000 1.187 218 L CA 1.176 56.046 54.840 0.050 0.000 0.895 218 L CB -1.048 41.029 42.059 0.030 0.000 1.147 218 L HN 0.791 nan 8.230 nan 0.000 0.483 219 G N 3.825 112.655 108.800 0.050 0.000 2.395 219 G HA2 -0.015 3.945 3.960 -0.000 0.000 0.300 219 G HA3 -0.015 3.945 3.960 -0.000 0.000 0.300 219 G C 1.023 175.918 174.900 -0.007 0.000 0.998 219 G CA 0.787 45.903 45.100 0.026 0.000 1.046 219 G HN 1.884 nan 8.290 nan 0.000 0.513 220 G N -0.306 108.522 108.800 0.046 0.000 2.660 220 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.321 220 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.321 220 G C -0.333 174.453 174.900 -0.189 0.000 1.246 220 G CA 1.094 46.193 45.100 -0.002 0.000 1.000 220 G HN 0.783 nan 8.290 nan 0.000 0.550 221 P HA -0.027 nan 4.420 nan 0.000 0.216 221 P C 1.840 179.096 177.300 -0.073 0.000 1.150 221 P CA 2.181 65.025 63.100 -0.428 0.000 0.843 221 P CB -0.145 31.201 31.700 -0.590 0.000 0.787 222 K N -0.892 119.450 120.400 -0.096 0.000 2.026 222 K HA -0.057 4.262 4.320 -0.000 0.000 0.208 222 K C 2.381 178.982 176.600 0.001 0.000 1.048 222 K CA 1.662 57.922 56.287 -0.044 0.000 0.929 222 K CB -1.100 31.374 32.500 -0.044 0.000 0.713 222 K HN 0.173 nan 8.250 nan 0.000 0.439 223 G N 0.445 109.267 108.800 0.037 0.000 2.422 223 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.218 223 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.218 223 G C 1.382 176.352 174.900 0.115 0.000 1.140 223 G CA 0.557 45.695 45.100 0.064 0.000 0.775 223 G HN 0.303 nan 8.290 nan 0.000 0.545 224 Y N 2.092 122.400 120.300 0.014 0.000 2.200 224 Y HA 0.123 4.673 4.550 -0.000 0.000 0.290 224 Y C 2.746 178.653 175.900 0.012 0.000 1.137 224 Y CA 0.951 59.075 58.100 0.039 0.000 1.163 224 Y CB -0.627 37.892 38.460 0.099 0.000 0.988 224 Y HN 0.219 nan 8.280 nan 0.000 0.518 225 A N 0.630 123.337 122.820 -0.189 0.000 1.902 225 A HA -0.129 4.191 4.320 -0.000 0.000 0.217 225 A C 2.351 179.829 177.584 -0.177 0.000 1.181 225 A CA 1.815 53.680 52.037 -0.287 0.000 0.623 225 A CB -1.156 17.743 19.000 -0.169 0.000 0.818 225 A HN 0.548 nan 8.150 nan 0.000 0.443 226 L N -0.862 120.310 121.223 -0.085 0.000 2.093 226 L HA -0.163 4.177 4.340 -0.000 0.000 0.208 226 L C 3.060 179.901 176.870 -0.049 0.000 1.085 226 L CA 0.940 55.749 54.840 -0.051 0.000 0.755 226 L CB -0.503 41.551 42.059 -0.008 0.000 0.904 226 L HN 0.434 nan 8.230 nan 0.000 0.435 227 A N 0.009 122.812 122.820 -0.028 0.000 1.933 227 A HA -0.144 4.175 4.320 -0.000 0.000 0.218 227 A C 2.250 179.800 177.584 -0.056 0.000 1.175 227 A CA 1.325 53.356 52.037 -0.009 0.000 0.628 227 A CB -0.565 18.468 19.000 0.055 0.000 0.814 227 A HN 0.361 nan 8.150 nan 0.000 0.444 228 L N -0.861 120.287 121.223 -0.125 0.000 2.109 228 L HA -0.097 4.243 4.340 -0.000 0.000 0.207 228 L C 2.567 179.351 176.870 -0.143 0.000 1.086 228 L CA 1.100 55.848 54.840 -0.153 0.000 0.760 228 L CB -0.414 41.487 42.059 -0.263 0.000 0.910 228 L HN 0.556 nan 8.230 nan 0.000 0.437 229 L N -0.557 120.578 121.223 -0.148 0.000 2.012 229 L HA -0.216 4.123 4.340 -0.000 0.000 0.210 229 L C 2.454 179.224 176.870 -0.167 0.000 1.073 229 L CA 1.355 56.096 54.840 -0.164 0.000 0.748 229 L CB -0.104 41.865 42.059 -0.150 0.000 0.891 229 L HN -0.041 nan 8.230 nan 0.000 0.431 230 V N 0.048 119.895 119.914 -0.112 0.000 2.343 230 V HA -0.262 3.857 4.120 -0.000 0.000 0.247 230 V C 2.534 178.576 176.094 -0.086 0.000 1.051 230 V CA 1.989 64.240 62.300 -0.083 0.000 1.036 230 V CB -0.533 31.276 31.823 -0.024 0.000 0.654 230 V HN 0.522 nan 8.190 nan 0.000 0.451 231 E N 0.201 120.352 120.200 -0.083 0.000 2.072 231 E HA -0.155 4.195 4.350 -0.000 0.000 0.191 231 E C 2.045 178.586 176.600 -0.099 0.000 0.985 231 E CA 1.397 57.751 56.400 -0.077 0.000 0.801 231 E CB -0.272 29.390 29.700 -0.062 0.000 0.750 231 E HN 0.357 nan 8.360 nan 0.000 0.452 232 V N 0.545 120.383 119.914 -0.128 0.000 2.307 232 V HA -0.241 3.878 4.120 -0.000 0.000 0.245 232 V C 2.419 178.396 176.094 -0.195 0.000 1.045 232 V CA 1.725 63.936 62.300 -0.149 0.000 1.024 232 V CB -0.478 31.246 31.823 -0.164 0.000 0.651 232 V HN 0.302 nan 8.190 nan 0.000 0.449 233 L N -0.336 120.723 121.223 -0.274 0.000 2.056 233 L HA -0.116 4.224 4.340 -0.000 0.000 0.207 233 L C 2.573 179.334 176.870 -0.181 0.000 1.078 233 L CA 1.653 56.237 54.840 -0.427 0.000 0.749 233 L CB -0.568 41.081 42.059 -0.683 0.000 0.901 233 L HN 0.307 nan 8.230 nan 0.000 0.433 234 S N -0.495 115.158 115.700 -0.078 0.000 2.377 234 S HA -0.013 4.457 4.470 -0.000 0.000 0.223 234 S C 1.752 176.328 174.600 -0.039 0.000 1.030 234 S CA 1.131 59.334 58.200 0.005 0.000 0.970 234 S CB -0.069 63.130 63.200 -0.002 0.000 0.830 234 S HN 0.576 nan 8.310 nan 0.000 0.473 235 G N 0.719 109.481 108.800 -0.065 0.000 2.853 235 G HA2 0.102 4.062 3.960 -0.000 0.000 0.202 235 G HA3 0.102 4.062 3.960 -0.000 0.000 0.202 235 G C 1.342 176.205 174.900 -0.061 0.000 1.118 235 G CA 0.328 45.388 45.100 -0.068 0.000 0.831 235 G HN 0.321 nan 8.290 nan 0.000 0.613 236 V N 1.355 121.229 119.914 -0.067 0.000 2.255 236 V HA -0.136 3.984 4.120 -0.000 0.000 0.247 236 V C 2.687 178.744 176.094 -0.060 0.000 1.051 236 V CA 1.779 64.042 62.300 -0.061 0.000 1.018 236 V CB -0.593 31.188 31.823 -0.069 0.000 0.641 236 V HN 0.284 nan 8.190 nan 0.000 0.445 237 L N 0.872 122.049 121.223 -0.077 0.000 2.141 237 L HA -0.125 4.215 4.340 -0.000 0.000 0.209 237 L C 2.555 179.410 176.870 -0.025 0.000 1.094 237 L CA 2.592 57.393 54.840 -0.064 0.000 0.763 237 L CB -0.733 41.260 42.059 -0.111 0.000 0.908 237 L HN 0.622 nan 8.230 nan 0.000 0.437 238 T N -4.525 110.018 114.554 -0.017 0.000 3.054 238 T HA 0.266 4.615 4.350 -0.000 0.000 0.259 238 T C 1.527 176.208 174.700 -0.033 0.000 1.092 238 T CA 0.478 62.574 62.100 -0.007 0.000 1.121 238 T CB -0.060 68.805 68.868 -0.006 0.000 0.912 238 T HN 0.573 nan 8.240 nan 0.000 0.489 239 G N 1.021 109.797 108.800 -0.041 0.000 2.157 239 G HA2 0.013 3.973 3.960 -0.000 0.000 0.239 239 G HA3 0.013 3.973 3.960 -0.000 0.000 0.239 239 G C 0.369 175.236 174.900 -0.055 0.000 0.982 239 G CA -0.009 45.065 45.100 -0.044 0.000 0.650 239 G HN 1.067 nan 8.290 nan 0.000 0.527 240 A N 0.070 122.850 122.820 -0.068 0.000 2.275 240 A HA 0.837 5.156 4.320 -0.000 0.000 0.282 240 A C 1.346 178.892 177.584 -0.063 0.000 1.275 240 A CA 0.660 52.646 52.037 -0.085 0.000 0.842 240 A CB -0.160 18.765 19.000 -0.125 0.000 1.280 240 A HN 1.773 nan 8.150 nan 0.000 0.508 241 G N -1.879 106.882 108.800 -0.064 0.000 2.527 241 G HA2 0.484 4.444 3.960 -0.000 0.000 0.248 241 G HA3 0.484 4.444 3.960 -0.000 0.000 0.248 241 G C -0.725 174.146 174.900 -0.048 0.000 1.231 241 G CA -0.114 44.960 45.100 -0.044 0.000 0.838 241 G HN 0.796 nan 8.290 nan 0.000 0.570 242 V N 1.788 121.683 119.914 -0.031 0.000 2.531 242 V HA 0.603 4.723 4.120 -0.000 0.000 0.301 242 V C 1.041 177.116 176.094 -0.032 0.000 1.034 242 V CA 0.452 62.732 62.300 -0.034 0.000 0.865 242 V CB 0.418 32.227 31.823 -0.023 0.000 0.995 242 V HN 1.778 nan 8.190 nan 0.000 0.424 243 A N 3.924 126.704 122.820 -0.067 0.000 5.251 243 A HA -0.328 3.991 4.320 -0.000 0.000 0.334 243 A C 1.603 179.092 177.584 -0.159 0.000 1.764 243 A CA 2.026 53.977 52.037 -0.143 0.000 0.708 243 A CB -1.657 17.257 19.000 -0.144 0.000 1.420 243 A HN 0.988 nan 8.150 nan 0.000 0.394 244 H N 0.772 119.847 119.070 0.009 0.000 2.543 244 H HA 0.038 4.594 4.556 0.000 0.000 0.286 244 H C 2.097 177.426 175.328 0.002 0.000 1.037 244 H CA 1.470 57.523 56.048 0.009 0.000 1.250 244 H CB -0.620 29.150 29.762 0.014 0.000 1.373 244 H HN 0.783 nan 8.280 nan 0.000 0.580 245 G N -0.118 108.727 108.800 0.075 0.000 2.880 245 G HA2 0.027 3.986 3.960 -0.000 0.000 0.209 245 G HA3 0.027 3.986 3.960 -0.000 0.000 0.209 245 G C 1.731 176.634 174.900 0.005 0.000 1.157 245 G CA -0.210 44.913 45.100 0.039 0.000 0.779 245 G HN 0.261 nan 8.290 nan 0.000 0.539 246 I N 0.741 121.305 120.570 -0.011 0.000 2.163 246 I HA 0.163 4.332 4.170 -0.000 0.000 0.240 246 I C 1.482 177.579 176.117 -0.033 0.000 1.081 246 I CA 1.322 62.603 61.300 -0.032 0.000 1.353 246 I CB -0.289 37.686 38.000 -0.042 0.000 1.054 246 I HN 0.281 nan 8.210 nan 0.000 0.407 247 G N 1.581 110.370 108.800 -0.019 0.000 3.233 247 G HA2 -0.109 3.851 3.960 -0.000 0.000 0.686 247 G HA3 -0.109 3.851 3.960 -0.000 0.000 0.686 247 G C -0.630 174.248 174.900 -0.036 0.000 1.153 247 G CA -0.962 44.117 45.100 -0.036 0.000 0.853 247 G HN 0.201 nan 8.290 nan 0.000 0.582 248 R N 3.183 123.674 120.500 -0.016 0.000 2.216 248 R HA 0.355 4.694 4.340 -0.000 0.000 0.332 248 R C 1.832 178.087 176.300 -0.075 0.000 1.056 248 R CA -0.330 55.781 56.100 0.018 0.000 0.901 248 R CB 1.005 31.358 30.300 0.089 0.000 1.039 248 R HN 0.716 nan 8.270 nan 0.000 0.456 249 M N 2.599 122.134 119.600 -0.108 0.000 2.149 249 M HA -0.222 4.258 4.480 -0.000 0.000 0.261 249 M C 0.590 176.645 176.300 -0.409 0.000 1.064 249 M CA 1.995 57.085 55.300 -0.351 0.000 1.102 249 M CB 0.133 32.506 32.600 -0.379 0.000 1.369 249 M HN 0.637 nan 8.290 nan 0.000 0.408 250 Y N -0.439 119.868 120.300 0.011 0.000 2.448 250 Y HA -0.033 4.517 4.550 -0.001 0.000 0.289 250 Y C 1.821 177.950 175.900 0.382 0.000 1.114 250 Y CA 0.655 58.880 58.100 0.208 0.000 1.235 250 Y CB 0.075 38.625 38.460 0.150 0.000 1.045 250 Y HN 0.299 nan 8.280 nan 0.000 0.554 251 D N -0.594 120.032 120.400 0.375 0.000 2.380 251 D HA 0.041 4.681 4.640 -0.000 0.000 0.212 251 D C -0.082 176.431 176.300 0.354 0.000 1.021 251 D CA 0.454 54.661 54.000 0.345 0.000 0.884 251 D CB 0.179 41.112 40.800 0.221 0.000 1.001 251 D HN 0.338 nan 8.370 nan 0.000 0.506 252 E N -0.033 120.280 120.200 0.188 0.000 2.129 252 E HA 0.214 4.564 4.350 -0.000 0.000 0.268 252 E C -0.498 176.087 176.600 -0.025 0.000 0.900 252 E CA -0.500 55.982 56.400 0.137 0.000 0.755 252 E CB 1.240 30.964 29.700 0.039 0.000 1.117 252 E HN 0.069 nan 8.360 nan 0.000 0.410 253 W N 2.302 123.594 121.300 -0.012 0.000 2.771 253 W HA 0.111 4.770 4.660 -0.001 0.000 0.412 253 W C 0.861 177.359 176.519 -0.036 0.000 0.965 253 W CA -0.412 56.915 57.345 -0.029 0.000 2.045 253 W CB 0.524 29.972 29.460 -0.020 0.000 1.176 253 W HN 0.544 nan 8.180 nan 0.000 0.634 254 D N 1.072 121.537 120.400 0.108 0.000 2.333 254 D HA 0.004 4.644 4.640 -0.000 0.000 0.208 254 D C 0.770 177.063 176.300 -0.011 0.000 0.984 254 D CA 0.434 54.466 54.000 0.054 0.000 0.873 254 D CB 0.328 41.154 40.800 0.044 0.000 0.935 254 D HN 0.281 nan 8.370 nan 0.000 0.521 255 R N -0.506 119.955 120.500 -0.064 0.000 2.692 255 R HA 0.548 4.888 4.340 -0.000 0.000 0.269 255 R C -3.370 172.801 176.300 -0.215 0.000 1.030 255 R CA -1.538 54.484 56.100 -0.130 0.000 0.882 255 R CB 0.334 30.571 30.300 -0.104 0.000 1.250 255 R HN -0.291 nan 8.270 nan 0.000 0.465 256 P HA 0.027 nan 4.420 nan 0.000 0.270 256 P C -0.693 176.439 177.300 -0.281 0.000 1.223 256 P CA -0.273 62.583 63.100 -0.408 0.000 0.785 256 P CB 0.560 31.789 31.700 -0.786 0.000 0.923 257 Q N 0.709 120.384 119.800 -0.209 0.000 2.443 257 Q HA 0.153 4.493 4.340 -0.000 0.000 0.232 257 Q C -0.123 175.866 176.000 -0.019 0.000 1.026 257 Q CA 0.331 56.063 55.803 -0.119 0.000 0.924 257 Q CB 0.327 28.994 28.738 -0.118 0.000 1.256 257 Q HN 0.361 nan 8.270 nan 0.000 0.519 258 D N 1.183 121.569 120.400 -0.023 0.000 2.513 258 D HA 0.214 4.854 4.640 -0.000 0.000 0.295 258 D C -1.350 174.896 176.300 -0.089 0.000 1.202 258 D CA -0.269 53.723 54.000 -0.014 0.000 0.849 258 D CB 0.422 41.225 40.800 0.005 0.000 1.116 258 D HN 0.143 nan 8.370 nan 0.000 0.502 259 V N 0.816 120.650 119.914 -0.134 0.000 2.649 259 V HA 0.692 4.811 4.120 -0.000 0.000 0.292 259 V C 1.274 177.146 176.094 -0.369 0.000 1.055 259 V CA -0.356 61.821 62.300 -0.206 0.000 1.023 259 V CB 1.651 33.364 31.823 -0.183 0.000 0.992 259 V HN 0.432 nan 8.190 nan 0.000 0.480 260 G N 2.596 111.194 108.800 -0.337 0.000 2.432 260 G HA2 0.711 4.671 3.960 -0.000 0.000 0.331 260 G HA3 0.711 4.671 3.960 -0.000 0.000 0.331 260 G C -1.129 173.565 174.900 -0.344 0.000 1.170 260 G CA -0.404 44.481 45.100 -0.358 0.000 0.943 260 G HN 0.700 nan 8.290 nan 0.000 0.483 261 H N -0.204 118.819 119.070 -0.079 0.000 2.895 261 H HA 0.546 5.102 4.556 -0.000 0.000 0.373 261 H C -1.772 173.606 175.328 0.084 0.000 1.174 261 H CA -1.070 54.953 56.048 -0.042 0.000 1.144 261 H CB 2.312 32.051 29.762 -0.039 0.000 1.793 261 H HN 0.443 nan 8.280 nan 0.000 0.551 262 F N 1.899 121.914 119.950 0.108 0.000 2.539 262 F HA 0.514 5.041 4.527 -0.000 0.000 0.318 262 F C -1.952 173.895 175.800 0.078 0.000 1.135 262 F CA -0.730 57.297 58.000 0.045 0.000 0.915 262 F CB 0.852 39.839 39.000 -0.022 0.000 1.176 262 F HN 0.261 nan 8.300 nan 0.000 0.440 263 L N 6.543 127.381 121.223 -0.642 0.000 2.386 263 L HA 0.675 5.015 4.340 -0.000 0.000 0.271 263 L C -1.535 174.963 176.870 -0.620 0.000 0.993 263 L CA -0.734 53.864 54.840 -0.402 0.000 0.819 263 L CB 1.923 43.872 42.059 -0.183 0.000 1.294 263 L HN 0.630 nan 8.230 nan 0.000 0.414 264 L N 2.848 123.922 121.223 -0.249 0.000 2.409 264 L HA 0.948 5.288 4.340 -0.000 0.000 0.272 264 L C -0.909 175.960 176.870 -0.002 0.000 0.980 264 L CA -0.352 54.423 54.840 -0.107 0.000 0.826 264 L CB 1.726 43.890 42.059 0.176 0.000 1.268 264 L HN 0.672 nan 8.230 nan 0.000 0.407 265 A N 5.194 127.959 122.820 -0.092 0.000 2.342 265 A HA 0.875 5.195 4.320 -0.000 0.000 0.323 265 A C -1.652 175.901 177.584 -0.051 0.000 1.125 265 A CA -0.433 51.511 52.037 -0.154 0.000 0.785 265 A CB 1.050 19.752 19.000 -0.497 0.000 1.221 265 A HN 0.579 nan 8.150 nan 0.000 0.463 266 L N 1.769 123.024 121.223 0.053 0.000 2.385 266 L HA 0.428 4.768 4.340 -0.000 0.000 0.273 266 L C -0.509 176.500 176.870 0.230 0.000 0.990 266 L CA -0.337 54.576 54.840 0.122 0.000 0.821 266 L CB 1.987 44.032 42.059 -0.022 0.000 1.279 266 L HN 0.686 nan 8.230 nan 0.000 0.412 267 D N 4.173 124.770 120.400 0.329 0.000 2.339 267 D HA 0.290 4.930 4.640 -0.000 0.000 0.241 267 D C -1.816 174.577 176.300 0.154 0.000 1.183 267 D CA -2.016 52.146 54.000 0.269 0.000 0.859 267 D CB 1.737 42.715 40.800 0.295 0.000 1.067 267 D HN 0.204 nan 8.370 nan 0.000 0.484 268 P HA -0.050 nan 4.420 nan 0.000 0.218 268 P C 1.330 178.678 177.300 0.080 0.000 1.146 268 P CA 0.906 63.911 63.100 -0.159 0.000 0.813 268 P CB 0.233 31.622 31.700 -0.518 0.000 0.778 269 G N -0.100 108.729 108.800 0.048 0.000 2.462 269 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.220 269 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.220 269 G C 1.540 176.486 174.900 0.076 0.000 1.121 269 G CA 0.455 45.587 45.100 0.054 0.000 0.758 269 G HN 0.195 nan 8.290 nan 0.000 0.559 270 R N -0.887 119.685 120.500 0.120 0.000 2.317 270 R HA 0.299 4.639 4.340 -0.000 0.000 0.208 270 R C 0.503 176.695 176.300 -0.180 0.000 0.914 270 R CA -0.076 56.013 56.100 -0.019 0.000 1.060 270 R CB -0.299 29.968 30.300 -0.056 0.000 1.015 270 R HN 0.415 nan 8.270 nan 0.000 0.498 271 F N -1.677 118.282 119.950 0.016 0.000 2.562 271 F HA 0.122 4.649 4.527 -0.000 0.000 0.166 271 F C 2.028 177.857 175.800 0.048 0.000 1.393 271 F CA -0.392 57.628 58.000 0.033 0.000 1.127 271 F CB -0.934 38.085 39.000 0.031 0.000 1.844 271 F HN -0.382 nan 8.300 nan 0.000 0.372 272 V N -0.196 119.911 119.914 0.322 0.000 2.759 272 V HA 0.275 4.395 4.120 -0.000 0.000 0.256 272 V C 0.373 176.565 176.094 0.163 0.000 1.080 272 V CA 1.637 64.064 62.300 0.212 0.000 1.101 272 V CB -0.487 31.475 31.823 0.232 0.000 0.698 272 V HN 0.828 nan 8.190 nan 0.000 0.477 273 G N -1.076 107.825 108.800 0.168 0.000 2.528 273 G HA2 -0.087 3.873 3.960 -0.000 0.000 0.681 273 G HA3 -0.087 3.873 3.960 -0.000 0.000 0.681 273 G C -0.128 174.850 174.900 0.129 0.000 1.340 273 G CA -0.030 45.139 45.100 0.116 0.000 0.855 273 G HN 0.204 nan 8.290 nan 0.000 0.649 274 K N 0.138 120.582 120.400 0.074 0.000 1.985 274 K HA -0.118 4.202 4.320 -0.000 0.000 0.210 274 K C 2.210 178.874 176.600 0.107 0.000 1.047 274 K CA 1.919 58.243 56.287 0.063 0.000 0.932 274 K CB -0.029 32.469 32.500 -0.002 0.000 0.716 274 K HN 0.505 nan 8.250 nan 0.000 0.439 275 E N 0.791 121.031 120.200 0.066 0.000 2.106 275 E HA -0.108 4.242 4.350 -0.000 0.000 0.192 275 E C 1.756 178.395 176.600 0.065 0.000 0.984 275 E CA 1.246 57.676 56.400 0.051 0.000 0.806 275 E CB -0.091 29.623 29.700 0.024 0.000 0.750 275 E HN 0.318 nan 8.360 nan 0.000 0.458 276 A N -0.073 122.798 122.820 0.085 0.000 1.902 276 A HA -0.143 4.177 4.320 -0.000 0.000 0.217 276 A C 2.146 179.789 177.584 0.098 0.000 1.181 276 A CA 1.365 53.449 52.037 0.079 0.000 0.623 276 A CB -0.939 18.116 19.000 0.091 0.000 0.818 276 A HN 0.464 nan 8.150 nan 0.000 0.443 277 F N 0.145 120.104 119.950 0.016 0.000 2.102 277 F HA -0.156 4.371 4.527 -0.000 0.000 0.298 277 F C 1.862 177.664 175.800 0.004 0.000 1.105 277 F CA 1.745 59.754 58.000 0.014 0.000 1.239 277 F CB -0.314 38.692 39.000 0.009 0.000 0.991 277 F HN 0.207 nan 8.300 nan 0.000 0.474 278 L N 0.865 122.129 121.223 0.068 0.000 2.012 278 L HA -0.217 4.122 4.340 -0.000 0.000 0.210 278 L C 2.169 178.974 176.870 -0.109 0.000 1.073 278 L CA 2.077 56.897 54.840 -0.033 0.000 0.748 278 L CB -0.961 41.111 42.059 0.022 0.000 0.891 278 L HN 0.249 nan 8.230 nan 0.000 0.431 279 E N -0.870 119.289 120.200 -0.068 0.000 2.077 279 E HA -0.226 4.124 4.350 -0.000 0.000 0.193 279 E C 2.273 178.819 176.600 -0.090 0.000 0.989 279 E CA 1.361 57.722 56.400 -0.064 0.000 0.800 279 E CB -0.161 29.520 29.700 -0.031 0.000 0.746 279 E HN 0.469 nan 8.360 nan 0.000 0.452 280 R N 0.014 120.438 120.500 -0.127 0.000 2.092 280 R HA -0.040 4.299 4.340 -0.000 0.000 0.231 280 R C 2.337 178.523 176.300 -0.189 0.000 1.119 280 R CA 1.127 57.143 56.100 -0.141 0.000 0.970 280 R CB -0.101 30.114 30.300 -0.142 0.000 0.864 280 R HN 0.155 nan 8.270 nan 0.000 0.440 281 M N -0.322 119.083 119.600 -0.325 0.000 2.159 281 M HA -0.040 4.440 4.480 -0.000 0.000 0.263 281 M C 2.317 178.593 176.300 -0.041 0.000 1.063 281 M CA 1.559 56.710 55.300 -0.248 0.000 1.110 281 M CB -1.087 31.294 32.600 -0.365 0.000 1.374 281 M HN 0.332 nan 8.290 nan 0.000 0.411 282 G N -0.236 108.521 108.800 -0.072 0.000 2.422 282 G HA2 -0.071 3.889 3.960 -0.000 0.000 0.218 282 G HA3 -0.071 3.889 3.960 -0.000 0.000 0.218 282 G C 1.647 176.567 174.900 0.033 0.000 1.146 282 G CA 1.119 46.202 45.100 -0.028 0.000 0.769 282 G HN 0.537 nan 8.290 nan 0.000 0.547 283 A N 0.348 123.168 122.820 -0.000 0.000 1.898 283 A HA 0.109 4.429 4.320 -0.000 0.000 0.216 283 A C 2.332 179.935 177.584 0.032 0.000 1.181 283 A CA 1.621 53.665 52.037 0.010 0.000 0.620 283 A CB -0.412 18.581 19.000 -0.013 0.000 0.819 283 A HN 0.428 nan 8.150 nan 0.000 0.442 284 L N -1.082 120.158 121.223 0.027 0.000 2.027 284 L HA -0.113 4.226 4.340 -0.000 0.000 0.206 284 L C 2.257 179.168 176.870 0.068 0.000 1.074 284 L CA 1.930 56.784 54.840 0.023 0.000 0.745 284 L CB -0.762 41.294 42.059 -0.005 0.000 0.898 284 L HN 0.667 nan 8.230 nan 0.000 0.433 285 W N 0.654 121.916 121.300 -0.063 0.000 2.335 285 W HA -0.287 4.373 4.660 -0.000 0.000 0.311 285 W C 2.504 178.996 176.519 -0.045 0.000 1.213 285 W CA 2.269 59.586 57.345 -0.047 0.000 1.274 285 W CB -0.572 28.861 29.460 -0.044 0.000 1.148 285 W HN 0.491 nan 8.180 nan 0.000 0.498 286 Q N 0.271 120.241 119.800 0.283 0.000 2.096 286 Q HA -0.192 4.148 4.340 -0.000 0.000 0.204 286 Q C 2.355 178.393 176.000 0.064 0.000 0.982 286 Q CA 2.429 58.329 55.803 0.163 0.000 0.850 286 Q CB -0.483 28.309 28.738 0.089 0.000 0.901 286 Q HN 0.145 nan 8.270 nan 0.000 0.422 287 A N 0.723 123.562 122.820 0.031 0.000 1.902 287 A HA -0.163 4.157 4.320 -0.000 0.000 0.217 287 A C 2.058 179.616 177.584 -0.044 0.000 1.181 287 A CA 1.276 53.308 52.037 -0.010 0.000 0.623 287 A CB -0.676 18.315 19.000 -0.015 0.000 0.818 287 A HN 0.453 nan 8.150 nan 0.000 0.443 288 L N -0.791 120.387 121.223 -0.074 0.000 2.056 288 L HA -0.154 4.186 4.340 -0.000 0.000 0.207 288 L C 2.427 179.207 176.870 -0.150 0.000 1.078 288 L CA 1.200 55.958 54.840 -0.136 0.000 0.749 288 L CB -0.357 41.572 42.059 -0.217 0.000 0.901 288 L HN 0.188 nan 8.230 nan 0.000 0.433 289 K N 0.242 120.566 120.400 -0.127 0.000 2.209 289 K HA -0.057 4.263 4.320 -0.000 0.000 0.204 289 K C 1.882 178.429 176.600 -0.090 0.000 1.048 289 K CA 1.303 57.522 56.287 -0.113 0.000 0.940 289 K CB -0.351 32.155 32.500 0.010 0.000 0.729 289 K HN 0.274 nan 8.250 nan 0.000 0.451 290 A N 0.951 123.738 122.820 -0.056 0.000 2.251 290 A HA 0.027 4.347 4.320 -0.000 0.000 0.209 290 A C 0.541 178.090 177.584 -0.058 0.000 1.187 290 A CA 0.139 52.149 52.037 -0.046 0.000 0.823 290 A CB -0.265 18.721 19.000 -0.023 0.000 0.846 290 A HN 0.114 nan 8.150 nan 0.000 0.486 291 T N 3.383 117.890 114.554 -0.078 0.000 2.817 291 T HA 0.325 4.675 4.350 -0.000 0.000 0.295 291 T C -2.448 172.207 174.700 -0.076 0.000 0.958 291 T CA -0.437 61.617 62.100 -0.076 0.000 1.157 291 T CB 0.512 69.324 68.868 -0.093 0.000 0.898 291 T HN 0.147 nan 8.240 nan 0.000 0.536 292 P HA 0.134 nan 4.420 nan 0.000 0.265 292 P C -2.069 175.202 177.300 -0.048 0.000 1.193 292 P CA -0.975 62.099 63.100 -0.044 0.000 0.765 292 P CB -0.118 31.565 31.700 -0.029 0.000 0.823 293 P HA 0.224 nan 4.420 nan 0.000 0.277 293 P C -0.886 176.422 177.300 0.013 0.000 1.240 293 P CA -0.318 62.771 63.100 -0.018 0.000 0.798 293 P CB 0.882 32.593 31.700 0.019 0.000 0.979 294 A N 3.363 126.197 122.820 0.024 0.000 2.271 294 A HA 0.560 4.880 4.320 -0.000 0.000 0.288 294 A C -2.217 175.456 177.584 0.149 0.000 1.094 294 A CA -1.711 50.364 52.037 0.063 0.000 0.828 294 A CB -1.171 17.851 19.000 0.037 0.000 1.091 294 A HN 0.403 nan 8.150 nan 0.000 0.493 295 P HA 0.265 nan 4.420 nan 0.000 0.264 295 P C 0.899 178.258 177.300 0.098 0.000 1.183 295 P CA 2.009 65.160 63.100 0.085 0.000 0.763 295 P CB 0.561 32.293 31.700 0.053 0.000 0.807 296 G N 0.844 109.652 108.800 0.014 0.000 2.175 296 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.244 296 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.244 296 G C 0.049 174.761 174.900 -0.313 0.000 0.982 296 G CA -0.351 44.673 45.100 -0.127 0.000 0.641 296 G HN 0.689 nan 8.290 nan 0.000 0.527 297 H N -0.693 118.396 119.070 0.033 0.000 2.690 297 H HA 0.458 5.014 4.556 -0.000 0.000 0.368 297 H C 0.261 175.605 175.328 0.027 0.000 1.150 297 H CA -0.601 55.475 56.048 0.046 0.000 1.174 297 H CB 2.009 31.795 29.762 0.039 0.000 1.684 297 H HN 0.086 nan 8.280 nan 0.000 0.538 298 E N 0.954 121.243 120.200 0.149 0.000 2.340 298 E HA 0.033 4.382 4.350 -0.000 0.000 0.198 298 E C 0.343 176.946 176.600 0.004 0.000 0.961 298 E CA 0.481 56.923 56.400 0.071 0.000 0.905 298 E CB 1.319 31.064 29.700 0.074 0.000 0.884 298 E HN 0.781 nan 8.360 nan 0.000 0.491 299 E N -1.394 118.778 120.200 -0.045 0.000 2.409 299 E HA 0.338 4.688 4.350 -0.000 0.000 0.280 299 E C -1.135 175.223 176.600 -0.402 0.000 1.079 299 E CA -0.644 55.606 56.400 -0.249 0.000 0.840 299 E CB 1.257 30.733 29.700 -0.374 0.000 1.309 299 E HN -0.240 nan 8.360 nan 0.000 0.447 300 V N 1.648 121.307 119.914 -0.425 0.000 2.567 300 V HA 0.450 4.570 4.120 -0.000 0.000 0.289 300 V C -0.739 175.012 176.094 -0.572 0.000 1.049 300 V CA -0.179 61.901 62.300 -0.368 0.000 0.969 300 V CB 0.389 32.068 31.823 -0.240 0.000 0.995 300 V HN 0.498 nan 8.190 nan 0.000 0.471 301 F N 3.175 123.060 119.950 -0.109 0.000 2.561 301 F HA 0.565 5.092 4.527 -0.000 0.000 0.321 301 F C -0.072 175.590 175.800 -0.230 0.000 1.065 301 F CA -0.964 56.956 58.000 -0.133 0.000 0.934 301 F CB 1.373 40.336 39.000 -0.061 0.000 1.215 301 F HN 0.108 nan 8.300 nan 0.000 0.471 302 L N 2.679 123.808 121.223 -0.158 0.000 2.357 302 L HA 0.413 4.753 4.340 -0.000 0.000 0.273 302 L C -2.276 174.503 176.870 -0.150 0.000 1.080 302 L CA -2.020 52.599 54.840 -0.370 0.000 0.803 302 L CB 0.868 42.321 42.059 -1.010 0.000 1.174 302 L HN 0.267 nan 8.230 nan 0.000 0.443 303 P HA 0.177 nan 4.420 nan 0.000 0.264 303 P C 0.642 177.941 177.300 -0.001 0.000 1.193 303 P CA 0.752 63.833 63.100 -0.031 0.000 0.763 303 P CB 0.663 32.357 31.700 -0.010 0.000 0.810 304 G N 2.633 111.442 108.800 0.016 0.000 2.234 304 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.235 304 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.235 304 G C 1.171 176.115 174.900 0.074 0.000 0.997 304 G CA 0.371 45.497 45.100 0.044 0.000 0.623 304 G HN 0.538 nan 8.290 nan 0.000 0.514 305 E N 0.268 120.522 120.200 0.089 0.000 2.047 305 E HA 0.062 4.412 4.350 -0.000 0.000 0.191 305 E C 2.604 179.231 176.600 0.045 0.000 0.987 305 E CA 1.107 57.603 56.400 0.161 0.000 0.799 305 E CB -0.182 29.666 29.700 0.247 0.000 0.752 305 E HN 0.589 nan 8.360 nan 0.000 0.449 306 L N 0.668 121.833 121.223 -0.095 0.000 2.083 306 L HA -0.177 4.163 4.340 -0.000 0.000 0.209 306 L C 2.356 179.162 176.870 -0.106 0.000 1.083 306 L CA 1.153 55.859 54.840 -0.224 0.000 0.752 306 L CB -0.243 41.607 42.059 -0.348 0.000 0.899 306 L HN 0.103 nan 8.230 nan 0.000 0.433 307 E N 0.277 120.442 120.200 -0.058 0.000 2.077 307 E HA -0.188 4.162 4.350 -0.000 0.000 0.193 307 E C 2.271 178.858 176.600 -0.021 0.000 0.989 307 E CA 1.389 57.765 56.400 -0.039 0.000 0.800 307 E CB -0.299 29.383 29.700 -0.030 0.000 0.746 307 E HN 0.453 nan 8.360 nan 0.000 0.452 308 A N 0.914 123.739 122.820 0.008 0.000 1.898 308 A HA -0.140 4.180 4.320 -0.000 0.000 0.216 308 A C 1.976 179.570 177.584 0.016 0.000 1.181 308 A CA 1.126 53.177 52.037 0.024 0.000 0.620 308 A CB -0.209 18.831 19.000 0.067 0.000 0.819 308 A HN -0.005 nan 8.150 nan 0.000 0.442 309 R N -0.150 120.359 120.500 0.014 0.000 2.096 309 R HA -0.046 4.294 4.340 -0.000 0.000 0.235 309 R C 2.183 178.477 176.300 -0.011 0.000 1.127 309 R CA 1.442 57.547 56.100 0.009 0.000 0.968 309 R CB -0.610 29.691 30.300 0.002 0.000 0.861 309 R HN 0.577 nan 8.270 nan 0.000 0.440 310 R N 0.100 120.583 120.500 -0.028 0.000 2.075 310 R HA -0.059 4.281 4.340 -0.000 0.000 0.232 310 R C 2.403 178.692 176.300 -0.018 0.000 1.126 310 R CA 1.428 57.512 56.100 -0.028 0.000 0.963 310 R CB -0.279 29.998 30.300 -0.038 0.000 0.858 310 R HN 0.142 nan 8.270 nan 0.000 0.435 311 R N 1.354 121.843 120.500 -0.018 0.000 2.075 311 R HA -0.147 4.193 4.340 -0.000 0.000 0.232 311 R C 1.652 177.947 176.300 -0.008 0.000 1.126 311 R CA 1.690 57.779 56.100 -0.017 0.000 0.963 311 R CB 0.012 30.298 30.300 -0.023 0.000 0.858 311 R HN 0.250 nan 8.270 nan 0.000 0.435 312 E N -0.028 120.170 120.200 -0.003 0.000 2.077 312 E HA -0.230 4.120 4.350 -0.000 0.000 0.193 312 E C 2.136 178.735 176.600 -0.002 0.000 0.989 312 E CA 1.322 57.722 56.400 0.001 0.000 0.800 312 E CB -0.107 29.598 29.700 0.008 0.000 0.746 312 E HN 0.299 nan 8.360 nan 0.000 0.452 313 R N 0.583 121.081 120.500 -0.003 0.000 2.075 313 R HA -0.099 4.241 4.340 -0.000 0.000 0.232 313 R C 2.207 178.502 176.300 -0.008 0.000 1.126 313 R CA 1.244 57.340 56.100 -0.006 0.000 0.963 313 R CB -0.166 30.130 30.300 -0.006 0.000 0.858 313 R HN 0.138 nan 8.270 nan 0.000 0.435 314 A N 0.857 123.673 122.820 -0.006 0.000 1.972 314 A HA -0.088 4.232 4.320 -0.000 0.000 0.219 314 A C 2.119 179.700 177.584 -0.005 0.000 1.169 314 A CA 1.012 53.048 52.037 -0.002 0.000 0.635 314 A CB -0.352 18.650 19.000 0.003 0.000 0.810 314 A HN 0.346 nan 8.150 nan 0.000 0.446 315 L N -1.178 120.041 121.223 -0.006 0.000 2.131 315 L HA -0.088 4.251 4.340 -0.000 0.000 0.206 315 L C 3.030 179.890 176.870 -0.017 0.000 1.087 315 L CA 0.893 55.728 54.840 -0.008 0.000 0.767 315 L CB -0.419 41.639 42.059 -0.002 0.000 0.917 315 L HN 0.417 nan 8.230 nan 0.000 0.441 316 A N 0.586 123.396 122.820 -0.016 0.000 1.929 316 A HA -0.154 4.166 4.320 -0.000 0.000 0.216 316 A C 1.806 179.370 177.584 -0.032 0.000 1.176 316 A CA 1.573 53.597 52.037 -0.021 0.000 0.628 316 A CB -0.201 18.790 19.000 -0.015 0.000 0.816 316 A HN 0.600 nan 8.150 nan 0.000 0.444 317 E N -1.721 118.460 120.200 -0.033 0.000 2.630 317 E HA 0.455 4.805 4.350 -0.000 0.000 0.218 317 E C 0.571 177.137 176.600 -0.056 0.000 0.977 317 E CA -0.008 56.365 56.400 -0.045 0.000 1.038 317 E CB 0.220 29.898 29.700 -0.037 0.000 1.051 317 E HN 0.787 nan 8.360 nan 0.000 0.487 318 G N 1.549 110.321 108.800 -0.045 0.000 2.663 318 G HA2 -0.154 3.805 3.960 -0.000 0.000 0.686 318 G HA3 -0.154 3.805 3.960 -0.000 0.000 0.686 318 G C -0.604 174.298 174.900 0.003 0.000 1.246 318 G CA -0.695 44.381 45.100 -0.041 0.000 0.795 318 G HN 0.070 nan 8.290 nan 0.000 0.627 319 M N 0.938 120.574 119.600 0.061 0.000 2.264 319 M HA 0.648 5.128 4.480 -0.000 0.000 0.352 319 M C 0.613 177.023 176.300 0.184 0.000 1.173 319 M CA -0.327 55.039 55.300 0.111 0.000 1.075 319 M CB 1.972 34.654 32.600 0.136 0.000 1.621 319 M HN 1.290 nan 8.290 nan 0.000 0.457 320 A N 4.402 127.307 122.820 0.141 0.000 2.309 320 A HA 0.849 5.169 4.320 -0.000 0.000 0.298 320 A C -0.793 176.910 177.584 0.198 0.000 1.165 320 A CA -0.542 51.595 52.037 0.167 0.000 0.821 320 A CB 0.492 19.545 19.000 0.087 0.000 1.102 320 A HN 0.887 nan 8.150 nan 0.000 0.500 321 L N 2.707 124.090 121.223 0.267 0.000 2.401 321 L HA 0.427 4.766 4.340 -0.000 0.000 0.266 321 L C -2.398 174.547 176.870 0.125 0.000 0.991 321 L CA -2.033 52.903 54.840 0.161 0.000 0.818 321 L CB 2.451 44.566 42.059 0.093 0.000 1.321 321 L HN 0.487 nan 8.230 nan 0.000 0.413 322 P HA 0.015 nan 4.420 nan 0.000 0.268 322 P C 0.302 177.612 177.300 0.017 0.000 1.204 322 P CA -0.128 62.995 63.100 0.038 0.000 0.768 322 P CB 0.836 32.547 31.700 0.018 0.000 0.842 323 E N 3.281 123.497 120.200 0.027 0.000 2.130 323 E HA -0.268 4.082 4.350 -0.000 0.000 0.196 323 E C 1.830 178.399 176.600 -0.052 0.000 0.998 323 E CA 1.571 57.974 56.400 0.005 0.000 0.806 323 E CB -0.248 29.462 29.700 0.016 0.000 0.738 323 E HN 0.190 nan 8.360 nan 0.000 0.459 324 R N -0.121 120.354 120.500 -0.041 0.000 2.081 324 R HA -0.053 4.287 4.340 -0.000 0.000 0.235 324 R C 2.161 178.407 176.300 -0.090 0.000 1.131 324 R CA 1.721 57.787 56.100 -0.057 0.000 0.960 324 R CB -0.866 29.415 30.300 -0.032 0.000 0.856 324 R HN 0.198 nan 8.270 nan 0.000 0.436 325 V N -0.186 119.675 119.914 -0.088 0.000 2.358 325 V HA -0.192 3.928 4.120 -0.000 0.000 0.246 325 V C 2.360 178.310 176.094 -0.241 0.000 1.047 325 V CA 1.710 63.941 62.300 -0.116 0.000 1.035 325 V CB -0.421 31.356 31.823 -0.077 0.000 0.658 325 V HN 0.175 nan 8.190 nan 0.000 0.452 326 V N 0.505 120.229 119.914 -0.315 0.000 2.332 326 V HA -0.283 3.837 4.120 -0.000 0.000 0.248 326 V C 2.743 178.446 176.094 -0.652 0.000 1.055 326 V CA 2.065 63.983 62.300 -0.637 0.000 1.038 326 V CB -1.238 30.278 31.823 -0.511 0.000 0.651 326 V HN 0.559 nan 8.190 nan 0.000 0.450 327 A N -0.454 122.146 122.820 -0.366 0.000 1.883 327 A HA -0.274 4.046 4.320 -0.000 0.000 0.217 327 A C 2.208 179.642 177.584 -0.251 0.000 1.186 327 A CA 2.060 53.927 52.037 -0.284 0.000 0.624 327 A CB -0.517 18.388 19.000 -0.158 0.000 0.822 327 A HN 0.621 nan 8.150 nan 0.000 0.444 328 E N -0.316 119.770 120.200 -0.191 0.000 2.077 328 E HA -0.150 4.200 4.350 -0.000 0.000 0.193 328 E C 2.010 178.557 176.600 -0.090 0.000 0.989 328 E CA 1.174 57.511 56.400 -0.104 0.000 0.800 328 E CB -0.284 29.384 29.700 -0.054 0.000 0.746 328 E HN 0.645 nan 8.360 nan 0.000 0.452 329 L N 0.827 121.928 121.223 -0.204 0.000 2.046 329 L HA -0.198 4.142 4.340 -0.000 0.000 0.208 329 L C 2.424 179.202 176.870 -0.153 0.000 1.077 329 L CA 1.235 56.011 54.840 -0.107 0.000 0.747 329 L CB -0.369 41.464 42.059 -0.377 0.000 0.896 329 L HN 0.040 nan 8.230 nan 0.000 0.432 330 K N 0.192 120.257 120.400 -0.559 0.000 2.057 330 K HA -0.158 4.162 4.320 -0.000 0.000 0.207 330 K C 2.248 178.816 176.600 -0.053 0.000 1.049 330 K CA 1.436 57.479 56.287 -0.407 0.000 0.931 330 K CB -0.269 31.879 32.500 -0.586 0.000 0.714 330 K HN 0.287 nan 8.250 nan 0.000 0.440 331 A N 1.338 124.124 122.820 -0.057 0.000 1.930 331 A HA -0.147 4.172 4.320 -0.000 0.000 0.217 331 A C 2.083 179.735 177.584 0.114 0.000 1.175 331 A CA 1.091 53.140 52.037 0.020 0.000 0.627 331 A CB -0.467 18.527 19.000 -0.008 0.000 0.815 331 A HN 0.234 nan 8.150 nan 0.000 0.443 332 L N 0.163 121.493 121.223 0.178 0.000 2.017 332 L HA -0.014 4.326 4.340 -0.000 0.000 0.208 332 L C 2.384 179.483 176.870 0.383 0.000 1.073 332 L CA 2.398 57.407 54.840 0.281 0.000 0.745 332 L CB -1.138 41.107 42.059 0.310 0.000 0.894 332 L HN 0.288 nan 8.230 nan 0.000 0.432 333 G N -1.185 107.927 108.800 0.519 0.000 2.418 333 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.217 333 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.217 333 G C 1.427 176.546 174.900 0.365 0.000 1.158 333 G CA 0.613 46.062 45.100 0.581 0.000 0.771 333 G HN 0.420 nan 8.290 nan 0.000 0.545 334 E N 0.871 121.227 120.200 0.259 0.000 2.051 334 E HA -0.159 4.191 4.350 -0.000 0.000 0.192 334 E C 2.678 179.345 176.600 0.111 0.000 0.991 334 E CA 1.225 57.722 56.400 0.162 0.000 0.799 334 E CB -0.349 29.412 29.700 0.101 0.000 0.748 334 E HN 0.696 nan 8.360 nan 0.000 0.449 335 R N -0.502 120.048 120.500 0.083 0.000 2.237 335 R HA -0.089 4.250 4.340 -0.000 0.000 0.219 335 R C 1.298 177.514 176.300 -0.140 0.000 1.080 335 R CA 1.074 57.150 56.100 -0.040 0.000 0.995 335 R CB -0.373 29.873 30.300 -0.091 0.000 0.875 335 R HN 0.161 nan 8.270 nan 0.000 0.462 336 Y N 0.419 120.756 120.300 0.062 0.000 2.458 336 Y HA 0.298 4.848 4.550 -0.000 0.000 0.256 336 Y C 1.401 177.326 175.900 0.041 0.000 1.159 336 Y CA 0.397 58.521 58.100 0.040 0.000 1.261 336 Y CB 1.043 39.513 38.460 0.018 0.000 1.119 336 Y HN 0.390 nan 8.280 nan 0.000 0.524 337 G N 0.394 109.297 108.800 0.173 0.000 2.147 337 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.244 337 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.244 337 G C -0.351 174.638 174.900 0.149 0.000 1.005 337 G CA 0.392 45.572 45.100 0.134 0.000 0.713 337 G HN 0.117 nan 8.290 nan 0.000 0.515 338 V N 2.777 122.809 119.914 0.198 0.000 2.250 338 V HA 0.349 4.469 4.120 -0.000 0.000 0.268 338 V C -1.372 174.945 176.094 0.372 0.000 1.043 338 V CA -1.442 60.975 62.300 0.195 0.000 0.814 338 V CB 1.374 33.228 31.823 0.051 0.000 1.072 338 V HN 0.294 nan 8.190 nan 0.000 0.451 339 P HA -0.057 nan 4.420 nan 0.000 0.264 339 P C -0.025 177.501 177.300 0.375 0.000 1.193 339 P CA 0.087 63.369 63.100 0.304 0.000 0.763 339 P CB 1.236 33.048 31.700 0.187 0.000 0.810 340 W N 0.000 121.349 121.300 0.081 0.000 2.388 340 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 340 W CA 0.000 57.224 57.345 -0.203 0.000 1.226 340 W CB 0.000 29.222 29.460 -0.397 0.000 1.126 340 W HN 0.000 nan 8.180 nan 0.000 0.535