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 1g8y_1_H DATA FIRST_RESID 2 DATA SEQUENCE ATHKPINILE AFAAAPPPLD YVLPNMVAGT VGALVSPGGA GKSMLALQLA DATA SEQUENCE AQIAGGPDLL EVGELPTGPV IYLPAEDPPT AIHHRLHALG AHLSAEERQA DATA SEQUENCE VADGLLIQPL IGSLPNIMAP EWFDGLKRAA EGRRLMVLDT LRRFHIEEEN DATA SEQUENCE ASGPMAQVIG RMEAIAADTG CSIVFLHHAX XXXXXXXXXX XXXXXXXXXV DATA SEQUENCE LVDNIRWQSY LSSMTSAEAE EWGVDDDQRR FFVRFGVSKA NYGAPFADRW DATA SEQUENCE FRRHDGGVLK PA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.411 177.584 -0.288 0.000 1.274 2 A CA 0.000 51.962 52.037 -0.126 0.000 0.836 2 A CB 0.000 18.953 19.000 -0.078 0.000 0.831 3 T N -0.462 113.843 114.554 -0.414 0.000 2.916 3 T HA 0.967 5.317 4.350 0.000 0.000 0.292 3 T C -0.618 173.667 174.700 -0.691 0.000 1.064 3 T CA -0.701 61.145 62.100 -0.422 0.000 1.011 3 T CB 1.665 70.430 68.868 -0.171 0.000 1.152 3 T HN 0.857 nan 8.240 nan 0.000 0.510 4 H N -0.503 118.564 119.070 -0.004 0.000 3.016 4 H HA 0.465 5.021 4.556 0.000 0.000 0.362 4 H C -0.787 174.533 175.328 -0.013 0.000 1.233 4 H CA -0.903 55.139 56.048 -0.011 0.000 1.124 4 H CB 1.842 31.596 29.762 -0.013 0.000 1.850 4 H HN 0.572 nan 8.280 nan 0.000 0.549 5 K N 1.374 121.845 120.400 0.118 0.000 2.098 5 K HA 0.351 4.671 4.320 0.000 0.000 0.257 5 K C -2.181 174.444 176.600 0.041 0.000 0.999 5 K CA -1.495 54.823 56.287 0.052 0.000 0.924 5 K CB 0.205 32.721 32.500 0.026 0.000 1.028 5 K HN 0.259 nan 8.250 nan 0.000 0.466 6 P HA 0.067 nan 4.420 nan 0.000 0.271 6 P C -0.388 176.897 177.300 -0.024 0.000 1.218 6 P CA -0.271 62.828 63.100 -0.002 0.000 0.780 6 P CB 0.400 32.097 31.700 -0.006 0.000 0.901 7 I N 2.488 123.032 120.570 -0.044 0.000 2.648 7 I HA -0.024 4.146 4.170 0.000 0.000 0.284 7 I C 0.967 177.032 176.117 -0.085 0.000 1.153 7 I CA 0.238 61.495 61.300 -0.072 0.000 1.426 7 I CB -0.184 37.760 38.000 -0.094 0.000 1.381 7 I HN 0.424 nan 8.210 nan 0.000 0.571 8 N N 7.247 125.890 118.700 -0.095 0.000 2.439 8 N HA 0.114 4.854 4.740 0.000 0.000 0.243 8 N C 0.940 176.342 175.510 -0.180 0.000 1.088 8 N CA -0.324 52.664 53.050 -0.103 0.000 0.940 8 N CB 0.729 39.171 38.487 -0.076 0.000 1.180 8 N HN 0.395 nan 8.380 nan 0.000 0.505 9 I N 2.387 122.821 120.570 -0.228 0.000 2.226 9 I HA -0.259 3.911 4.170 0.000 0.000 0.245 9 I C 1.810 177.556 176.117 -0.618 0.000 1.100 9 I CA 0.563 61.585 61.300 -0.463 0.000 1.374 9 I CB -0.434 37.333 38.000 -0.388 0.000 1.057 9 I HN 0.422 nan 8.210 nan 0.000 0.413 10 L N 1.006 122.078 121.223 -0.252 0.000 1.989 10 L HA -0.223 4.117 4.340 0.000 0.000 0.211 10 L C 2.676 179.521 176.870 -0.041 0.000 1.071 10 L CA 1.851 56.661 54.840 -0.049 0.000 0.749 10 L CB -1.222 40.851 42.059 0.024 0.000 0.890 10 L HN 0.349 nan 8.230 nan 0.000 0.431 11 E N -0.711 119.445 120.200 -0.073 0.000 2.085 11 E HA -0.255 4.095 4.350 0.000 0.000 0.194 11 E C 2.109 178.676 176.600 -0.055 0.000 0.994 11 E CA 1.344 57.718 56.400 -0.044 0.000 0.801 11 E CB -0.039 29.632 29.700 -0.050 0.000 0.743 11 E HN 0.447 nan 8.360 nan 0.000 0.453 12 A N 0.417 123.150 122.820 -0.145 0.000 1.933 12 A HA -0.142 4.178 4.320 0.000 0.000 0.218 12 A C 2.006 179.587 177.584 -0.004 0.000 1.175 12 A CA 1.246 53.208 52.037 -0.125 0.000 0.628 12 A CB -0.924 17.945 19.000 -0.220 0.000 0.814 12 A HN 0.433 nan 8.150 nan 0.000 0.444 13 F N -0.152 119.796 119.950 -0.003 0.000 2.084 13 F HA -0.139 4.388 4.527 0.000 0.000 0.296 13 F C 2.937 178.737 175.800 0.000 0.000 1.111 13 F CA 0.524 58.524 58.000 -0.000 0.000 1.224 13 F CB -0.225 38.776 39.000 0.001 0.000 0.991 13 F HN 0.312 nan 8.300 nan 0.000 0.471 14 A N 0.140 123.084 122.820 0.207 0.000 1.858 14 A HA 0.125 4.445 4.320 0.000 0.000 0.216 14 A C 1.199 178.826 177.584 0.071 0.000 1.190 14 A CA 1.457 53.562 52.037 0.113 0.000 0.617 14 A CB -0.932 18.116 19.000 0.079 0.000 0.827 14 A HN 0.233 nan 8.150 nan 0.000 0.443 15 A N -1.322 121.530 122.820 0.053 0.000 2.350 15 A HA 0.692 5.012 4.320 0.000 0.000 0.324 15 A C 0.197 177.799 177.584 0.030 0.000 1.118 15 A CA -0.068 51.989 52.037 0.034 0.000 0.783 15 A CB 0.753 19.764 19.000 0.018 0.000 1.236 15 A HN 1.391 nan 8.150 nan 0.000 0.457 16 A N 3.121 125.957 122.820 0.027 0.000 2.524 16 A HA 0.539 4.859 4.320 0.000 0.000 0.250 16 A C -2.133 175.456 177.584 0.008 0.000 1.078 16 A CA -0.600 51.451 52.037 0.023 0.000 0.761 16 A CB -0.854 18.159 19.000 0.022 0.000 1.012 16 A HN 0.608 nan 8.150 nan 0.000 0.500 17 P HA 0.393 nan 4.420 nan 0.000 0.274 17 P C -2.366 174.921 177.300 -0.021 0.000 1.237 17 P CA -0.928 62.160 63.100 -0.019 0.000 0.793 17 P CB -0.189 31.490 31.700 -0.035 0.000 0.977 18 P HA 0.141 nan 4.420 nan 0.000 0.268 18 P C -2.231 175.046 177.300 -0.039 0.000 1.208 18 P CA -0.551 62.531 63.100 -0.030 0.000 0.777 18 P CB -0.991 30.686 31.700 -0.039 0.000 0.875 19 P HA -0.011 nan 4.420 nan 0.000 0.267 19 P C -0.474 176.778 177.300 -0.080 0.000 1.201 19 P CA -0.085 63.005 63.100 -0.017 0.000 0.775 19 P CB 0.242 31.953 31.700 0.018 0.000 0.854 20 L N 2.983 124.132 121.223 -0.123 0.000 2.462 20 L HA 0.042 4.382 4.340 0.000 0.000 0.272 20 L C 0.503 177.119 176.870 -0.423 0.000 1.166 20 L CA 0.416 55.048 54.840 -0.347 0.000 0.880 20 L CB -0.624 41.128 42.059 -0.512 0.000 1.142 20 L HN 0.325 nan 8.230 nan 0.000 0.473 21 D N 3.873 124.040 120.400 -0.388 0.000 2.365 21 D HA 0.095 4.736 4.640 0.000 0.000 0.237 21 D C -1.092 175.004 176.300 -0.340 0.000 1.190 21 D CA -0.021 53.824 54.000 -0.259 0.000 0.867 21 D CB -0.068 40.634 40.800 -0.164 0.000 1.050 21 D HN 0.247 nan 8.370 nan 0.000 0.491 22 Y N 2.939 123.207 120.300 -0.053 0.000 2.341 22 Y HA 0.176 4.726 4.550 -0.000 0.000 0.340 22 Y C 1.291 177.135 175.900 -0.093 0.000 0.997 22 Y CA -0.673 57.386 58.100 -0.068 0.000 1.149 22 Y CB 1.844 40.287 38.460 -0.027 0.000 1.171 22 Y HN 0.229 nan 8.280 nan 0.000 0.494 23 V N 5.102 125.008 119.914 -0.014 0.000 2.488 23 V HA 0.052 4.172 4.120 0.000 0.000 0.246 23 V C 0.239 176.269 176.094 -0.107 0.000 1.046 23 V CA 1.427 63.677 62.300 -0.083 0.000 1.053 23 V CB -0.079 31.654 31.823 -0.149 0.000 0.679 23 V HN 0.647 nan 8.190 nan 0.000 0.458 24 L N -0.697 120.429 121.223 -0.161 0.000 2.359 24 L HA 0.497 4.837 4.340 0.000 0.000 0.256 24 L C -2.618 174.196 176.870 -0.094 0.000 1.026 24 L CA -2.174 52.556 54.840 -0.183 0.000 0.828 24 L CB 2.154 43.969 42.059 -0.406 0.000 1.406 24 L HN -0.109 nan 8.230 nan 0.000 0.413 25 P HA 0.035 nan 4.420 nan 0.000 0.256 25 P C -0.465 176.903 177.300 0.113 0.000 1.173 25 P CA 0.781 63.837 63.100 -0.072 0.000 0.768 25 P CB 0.023 31.481 31.700 -0.404 0.000 0.758 26 N N -0.176 118.520 118.700 -0.007 0.000 2.909 26 N HA -0.221 4.519 4.740 0.000 0.000 0.242 26 N C -0.092 175.712 175.510 0.491 0.000 0.975 26 N CA 0.692 53.876 53.050 0.224 0.000 0.921 26 N CB -1.329 37.343 38.487 0.308 0.000 1.112 26 N HN 0.437 nan 8.380 nan 0.000 0.581 27 M N 1.560 121.275 119.600 0.191 0.000 2.114 27 M HA 0.350 4.830 4.480 0.000 0.000 0.332 27 M C -0.657 175.656 176.300 0.021 0.000 1.014 27 M CA -0.766 54.417 55.300 -0.195 0.000 0.956 27 M CB 1.013 32.898 32.600 -1.193 0.000 1.551 27 M HN -0.141 nan 8.290 nan 0.000 0.427 28 V N 4.665 124.591 119.914 0.019 0.000 2.637 28 V HA 0.272 4.392 4.120 0.000 0.000 0.296 28 V C 0.732 176.726 176.094 -0.166 0.000 1.046 28 V CA -0.549 61.644 62.300 -0.179 0.000 1.066 28 V CB 0.764 32.437 31.823 -0.251 0.000 0.968 28 V HN 0.958 nan 8.190 nan 0.000 0.483 29 A N 3.985 126.693 122.820 -0.186 0.000 2.540 29 A HA 0.495 4.815 4.320 0.000 0.000 0.239 29 A C 1.455 178.971 177.584 -0.114 0.000 1.061 29 A CA 0.580 52.534 52.037 -0.139 0.000 0.758 29 A CB -0.415 18.511 19.000 -0.125 0.000 0.991 29 A HN 2.241 nan 8.150 nan 0.000 0.502 30 G N 1.209 109.959 108.800 -0.083 0.000 2.141 30 G HA2 -0.071 3.889 3.960 0.000 0.000 0.231 30 G HA3 -0.071 3.889 3.960 0.000 0.000 0.231 30 G C 0.385 175.268 174.900 -0.028 0.000 0.984 30 G CA 1.024 46.094 45.100 -0.049 0.000 0.660 30 G HN 2.194 nan 8.290 nan 0.000 0.525 31 T N -3.046 111.485 114.554 -0.039 0.000 2.807 31 T HA 0.793 5.143 4.350 0.000 0.000 0.277 31 T C -0.332 174.369 174.700 0.002 0.000 1.006 31 T CA -0.381 61.718 62.100 -0.001 0.000 1.006 31 T CB 2.739 71.618 68.868 0.018 0.000 1.274 31 T HN 0.854 nan 8.240 nan 0.000 0.569 32 V N 0.466 120.410 119.914 0.051 0.000 2.459 32 V HA 0.802 4.922 4.120 0.000 0.000 0.295 32 V C 0.676 176.823 176.094 0.088 0.000 1.029 32 V CA -0.269 62.080 62.300 0.080 0.000 0.874 32 V CB 1.131 33.048 31.823 0.156 0.000 0.985 32 V HN 1.323 nan 8.190 nan 0.000 0.438 33 G N 2.302 111.115 108.800 0.022 0.000 2.730 33 G HA2 0.870 4.830 3.960 0.000 0.000 0.289 33 G HA3 0.870 4.830 3.960 0.000 0.000 0.289 33 G C -1.256 173.509 174.900 -0.224 0.000 1.341 33 G CA -0.322 44.838 45.100 0.100 0.000 0.932 33 G HN 1.100 nan 8.290 nan 0.000 0.481 34 A N -0.640 122.101 122.820 -0.131 0.000 2.435 34 A HA 0.736 5.056 4.320 0.000 0.000 0.304 34 A C -1.683 175.845 177.584 -0.093 0.000 1.064 34 A CA -0.601 51.096 52.037 -0.567 0.000 0.727 34 A CB 2.034 20.540 19.000 -0.824 0.000 1.284 34 A HN 1.429 nan 8.150 nan 0.000 0.415 35 L N 2.779 123.961 121.223 -0.069 0.000 2.345 35 L HA 0.678 5.018 4.340 0.000 0.000 0.274 35 L C -1.143 175.777 176.870 0.084 0.000 0.999 35 L CA -0.336 54.546 54.840 0.070 0.000 0.849 35 L CB 1.153 43.278 42.059 0.110 0.000 1.220 35 L HN 0.433 nan 8.230 nan 0.000 0.422 36 V N 3.861 123.843 119.914 0.114 0.000 2.630 36 V HA 0.945 5.065 4.120 0.000 0.000 0.305 36 V C 0.021 176.219 176.094 0.174 0.000 1.046 36 V CA -0.138 62.263 62.300 0.168 0.000 0.934 36 V CB 1.667 33.600 31.823 0.183 0.000 1.003 36 V HN 0.940 nan 8.190 nan 0.000 0.451 37 S N 4.205 119.998 115.700 0.155 0.000 2.683 37 S HA 0.491 4.961 4.470 0.000 0.000 0.278 37 S C -3.270 171.413 174.600 0.138 0.000 1.059 37 S CA -0.785 57.506 58.200 0.152 0.000 0.847 37 S CB 1.882 65.175 63.200 0.156 0.000 1.078 37 S HN 0.409 nan 8.310 nan 0.000 0.456 38 P HA 0.251 nan 4.420 nan 0.000 0.271 38 P C 1.261 178.623 177.300 0.104 0.000 1.244 38 P CA 0.401 63.553 63.100 0.086 0.000 0.793 38 P CB 0.081 31.818 31.700 0.062 0.000 0.984 39 G N 0.687 109.494 108.800 0.011 0.000 2.550 39 G HA2 -0.175 3.785 3.960 0.000 0.000 0.222 39 G HA3 -0.175 3.785 3.960 0.000 0.000 0.222 39 G C 0.857 175.736 174.900 -0.034 0.000 1.113 39 G CA 1.087 46.114 45.100 -0.122 0.000 0.748 39 G HN 0.720 nan 8.290 nan 0.000 0.585 40 G N -1.295 107.515 108.800 0.017 0.000 4.729 40 G HA2 0.538 4.498 3.960 0.000 0.000 0.258 40 G HA3 0.538 4.498 3.960 0.000 0.000 0.258 40 G C 0.389 175.316 174.900 0.045 0.000 1.188 40 G CA 0.775 45.893 45.100 0.029 0.000 0.866 40 G HN 0.532 nan 8.290 nan 0.000 0.562 41 A N -0.246 122.617 122.820 0.073 0.000 2.348 41 A HA 0.579 4.899 4.320 0.000 0.000 0.224 41 A C 1.661 179.284 177.584 0.065 0.000 1.227 41 A CA 0.816 52.900 52.037 0.077 0.000 0.885 41 A CB -0.018 19.046 19.000 0.105 0.000 0.933 41 A HN 1.834 nan 8.150 nan 0.000 0.506 42 G N 0.182 109.016 108.800 0.056 0.000 2.207 42 G HA2 -0.208 3.752 3.960 0.000 0.000 0.216 42 G HA3 -0.208 3.752 3.960 0.000 0.000 0.216 42 G C 0.671 175.578 174.900 0.012 0.000 1.053 42 G CA 0.421 45.537 45.100 0.027 0.000 0.764 42 G HN 0.432 nan 8.290 nan 0.000 0.495 43 K N 0.218 120.647 120.400 0.047 0.000 2.032 43 K HA -0.082 4.238 4.320 0.000 0.000 0.209 43 K C 2.657 179.258 176.600 0.002 0.000 1.048 43 K CA 1.714 58.020 56.287 0.033 0.000 0.927 43 K CB -0.269 32.273 32.500 0.070 0.000 0.712 43 K HN 0.350 nan 8.250 nan 0.000 0.441 44 S N 1.199 116.926 115.700 0.044 0.000 2.374 44 S HA -0.206 4.264 4.470 0.000 0.000 0.227 44 S C 1.888 176.458 174.600 -0.050 0.000 1.037 44 S CA 1.662 59.897 58.200 0.058 0.000 1.024 44 S CB -0.200 63.075 63.200 0.124 0.000 0.861 44 S HN 0.243 nan 8.310 nan 0.000 0.456 45 M N 1.395 120.957 119.600 -0.064 0.000 2.156 45 M HA 0.088 4.568 4.480 0.000 0.000 0.264 45 M C 1.817 177.990 176.300 -0.212 0.000 1.067 45 M CA 1.150 56.375 55.300 -0.125 0.000 1.131 45 M CB -0.678 31.861 32.600 -0.101 0.000 1.368 45 M HN 0.295 nan 8.290 nan 0.000 0.416 46 L N 0.505 121.595 121.223 -0.222 0.000 2.046 46 L HA 0.015 4.355 4.340 0.000 0.000 0.208 46 L C 2.250 178.936 176.870 -0.306 0.000 1.077 46 L CA 2.269 56.912 54.840 -0.328 0.000 0.747 46 L CB -1.347 40.506 42.059 -0.342 0.000 0.896 46 L HN 0.321 nan 8.230 nan 0.000 0.432 47 A N -0.567 122.113 122.820 -0.234 0.000 1.873 47 A HA -0.174 4.146 4.320 0.000 0.000 0.215 47 A C 2.232 179.590 177.584 -0.377 0.000 1.186 47 A CA 1.762 53.652 52.037 -0.244 0.000 0.616 47 A CB -1.073 17.839 19.000 -0.148 0.000 0.823 47 A HN 0.482 nan 8.150 nan 0.000 0.442 48 L N 0.185 121.137 121.223 -0.452 0.000 2.013 48 L HA -0.252 4.088 4.340 0.000 0.000 0.212 48 L C 2.485 179.166 176.870 -0.316 0.000 1.073 48 L CA 2.483 57.034 54.840 -0.482 0.000 0.753 48 L CB -0.876 40.978 42.059 -0.342 0.000 0.890 48 L HN 0.535 nan 8.230 nan 0.000 0.432 49 Q N -1.353 118.276 119.800 -0.284 0.000 2.124 49 Q HA -0.186 4.154 4.340 0.000 0.000 0.202 49 Q C 2.129 177.988 176.000 -0.235 0.000 0.977 49 Q CA 1.133 56.781 55.803 -0.257 0.000 0.850 49 Q CB -0.211 28.341 28.738 -0.310 0.000 0.901 49 Q HN 0.372 nan 8.270 nan 0.000 0.429 50 L N 0.446 121.517 121.223 -0.253 0.000 2.056 50 L HA -0.076 4.264 4.340 0.000 0.000 0.207 50 L C 2.322 179.091 176.870 -0.168 0.000 1.078 50 L CA 1.789 56.507 54.840 -0.203 0.000 0.749 50 L CB -1.401 40.535 42.059 -0.204 0.000 0.901 50 L HN 0.129 nan 8.230 nan 0.000 0.433 51 A N -0.671 122.031 122.820 -0.198 0.000 1.908 51 A HA -0.177 4.143 4.320 0.000 0.000 0.218 51 A C 2.465 179.976 177.584 -0.123 0.000 1.181 51 A CA 1.947 53.887 52.037 -0.161 0.000 0.627 51 A CB -0.825 18.041 19.000 -0.223 0.000 0.818 51 A HN 0.411 nan 8.150 nan 0.000 0.445 52 A N -0.996 121.741 122.820 -0.138 0.000 1.898 52 A HA -0.179 4.141 4.320 0.000 0.000 0.216 52 A C 2.192 179.727 177.584 -0.081 0.000 1.181 52 A CA 1.741 53.719 52.037 -0.098 0.000 0.620 52 A CB -0.574 18.363 19.000 -0.104 0.000 0.819 52 A HN 0.677 nan 8.150 nan 0.000 0.442 53 Q N -0.196 119.546 119.800 -0.096 0.000 1.975 53 Q HA -0.188 4.152 4.340 0.000 0.000 0.205 53 Q C 1.966 177.932 176.000 -0.056 0.000 0.990 53 Q CA 2.114 57.873 55.803 -0.073 0.000 0.845 53 Q CB -0.307 28.383 28.738 -0.081 0.000 0.913 53 Q HN 0.671 nan 8.270 nan 0.000 0.420 54 I N 0.881 121.413 120.570 -0.063 0.000 2.315 54 I HA -0.300 3.870 4.170 0.000 0.000 0.251 54 I C 2.327 178.420 176.117 -0.040 0.000 1.125 54 I CA 0.993 62.263 61.300 -0.051 0.000 1.392 54 I CB -0.389 37.574 38.000 -0.062 0.000 1.065 54 I HN 0.306 nan 8.210 nan 0.000 0.424 55 A N 0.088 122.883 122.820 -0.042 0.000 2.067 55 A HA 0.111 4.431 4.320 0.000 0.000 0.219 55 A C 1.914 179.484 177.584 -0.023 0.000 1.158 55 A CA 1.482 53.502 52.037 -0.029 0.000 0.661 55 A CB -0.471 18.512 19.000 -0.028 0.000 0.801 55 A HN 0.586 nan 8.150 nan 0.000 0.452 56 G N -3.188 105.596 108.800 -0.027 0.000 2.276 56 G HA2 0.220 4.180 3.960 0.000 0.000 0.177 56 G HA3 0.220 4.180 3.960 0.000 0.000 0.177 56 G C 0.498 175.386 174.900 -0.020 0.000 1.017 56 G CA 0.082 45.170 45.100 -0.020 0.000 0.750 56 G HN 1.112 nan 8.290 nan 0.000 0.506 57 G N -0.164 108.619 108.800 -0.029 0.000 2.568 57 G HA2 0.735 4.695 3.960 0.000 0.000 0.293 57 G HA3 0.735 4.695 3.960 0.000 0.000 0.293 57 G C -2.382 172.500 174.900 -0.030 0.000 1.347 57 G CA -1.231 43.851 45.100 -0.030 0.000 1.039 57 G HN 0.122 nan 8.290 nan 0.000 0.523 58 P HA 0.124 nan 4.420 nan 0.000 0.267 58 P C -0.634 176.643 177.300 -0.038 0.000 1.200 58 P CA -0.029 63.056 63.100 -0.026 0.000 0.772 58 P CB 0.731 32.418 31.700 -0.023 0.000 0.855 59 D N 1.901 122.288 120.400 -0.022 0.000 3.110 59 D HA 0.075 4.715 4.640 0.000 0.000 0.254 59 D C 1.053 177.340 176.300 -0.022 0.000 1.283 59 D CA 0.036 54.025 54.000 -0.018 0.000 0.944 59 D CB -0.860 39.949 40.800 0.014 0.000 1.066 59 D HN 0.189 nan 8.370 nan 0.000 0.496 60 L N 0.163 121.347 121.223 -0.065 0.000 2.081 60 L HA -0.200 4.140 4.340 0.000 0.000 0.212 60 L C 2.191 179.015 176.870 -0.077 0.000 1.080 60 L CA 0.934 55.722 54.840 -0.087 0.000 0.754 60 L CB -0.331 41.625 42.059 -0.172 0.000 0.893 60 L HN 0.370 nan 8.230 nan 0.000 0.433 61 L N -0.674 120.479 121.223 -0.116 0.000 2.362 61 L HA -0.129 4.211 4.340 0.000 0.000 0.219 61 L C 0.877 177.894 176.870 0.245 0.000 1.134 61 L CA 0.459 55.255 54.840 -0.075 0.000 0.807 61 L CB -0.416 41.480 42.059 -0.273 0.000 0.927 61 L HN 0.332 nan 8.230 nan 0.000 0.447 62 E N 0.029 120.311 120.200 0.138 0.000 2.416 62 E HA -0.183 4.167 4.350 0.000 0.000 0.249 62 E C -0.091 176.633 176.600 0.206 0.000 1.124 62 E CA 0.237 56.729 56.400 0.152 0.000 0.732 62 E CB -0.870 28.918 29.700 0.147 0.000 1.286 62 E HN 0.411 nan 8.360 nan 0.000 0.394 63 V N -2.980 117.078 119.914 0.239 0.000 3.513 63 V HA 0.815 4.935 4.120 0.000 0.000 0.297 63 V C 1.419 177.651 176.094 0.228 0.000 1.058 63 V CA -0.168 62.345 62.300 0.356 0.000 1.003 63 V CB 1.201 33.262 31.823 0.396 0.000 1.236 63 V HN 0.173 nan 8.190 nan 0.000 0.436 64 G N -0.211 108.738 108.800 0.249 0.000 2.744 64 G HA2 0.291 4.251 3.960 0.000 0.000 0.257 64 G HA3 0.291 4.251 3.960 0.000 0.000 0.257 64 G C -0.300 174.656 174.900 0.094 0.000 1.244 64 G CA -0.048 45.138 45.100 0.143 0.000 0.916 64 G HN 1.002 nan 8.290 nan 0.000 0.564 65 E N -1.410 118.829 120.200 0.066 0.000 2.301 65 E HA 0.504 4.854 4.350 0.000 0.000 0.275 65 E C -0.287 176.338 176.600 0.041 0.000 1.030 65 E CA -0.211 56.216 56.400 0.044 0.000 0.852 65 E CB 0.857 30.579 29.700 0.036 0.000 1.060 65 E HN 0.302 nan 8.360 nan 0.000 0.401 66 L N 4.811 126.049 121.223 0.026 0.000 2.354 66 L HA 0.572 4.912 4.340 0.000 0.000 0.264 66 L C -2.046 174.831 176.870 0.011 0.000 1.008 66 L CA -2.317 52.536 54.840 0.021 0.000 0.819 66 L CB 1.794 43.855 42.059 0.004 0.000 1.339 66 L HN 0.533 nan 8.230 nan 0.000 0.420 67 P HA 0.140 nan 4.420 nan 0.000 0.269 67 P C -0.766 176.527 177.300 -0.011 0.000 1.215 67 P CA -0.323 62.779 63.100 0.003 0.000 0.780 67 P CB 0.505 32.205 31.700 0.001 0.000 0.898 68 T N -1.419 113.127 114.554 -0.012 0.000 2.945 68 T HA 0.818 5.168 4.350 0.000 0.000 0.286 68 T C -0.001 174.687 174.700 -0.019 0.000 1.025 68 T CA -0.654 61.436 62.100 -0.017 0.000 1.039 68 T CB 1.708 70.567 68.868 -0.014 0.000 1.068 68 T HN 0.615 nan 8.240 nan 0.000 0.497 69 G N 0.932 109.719 108.800 -0.022 0.000 2.489 69 G HA2 0.551 4.511 3.960 0.000 0.000 0.291 69 G HA3 0.551 4.511 3.960 0.000 0.000 0.291 69 G C -3.495 171.393 174.900 -0.019 0.000 1.487 69 G CA -1.167 43.920 45.100 -0.021 0.000 0.795 69 G HN 0.648 nan 8.290 nan 0.000 0.513 70 P HA 0.348 nan 4.420 nan 0.000 0.264 70 P C -0.358 176.937 177.300 -0.008 0.000 1.183 70 P CA -0.083 63.012 63.100 -0.008 0.000 0.763 70 P CB 1.118 32.814 31.700 -0.005 0.000 0.807 71 V N 4.723 124.637 119.914 0.000 0.000 2.823 71 V HA 0.518 4.638 4.120 0.000 0.000 0.312 71 V C -0.096 176.019 176.094 0.035 0.000 1.072 71 V CA -0.721 61.583 62.300 0.006 0.000 0.937 71 V CB 2.399 34.217 31.823 -0.008 0.000 1.013 71 V HN 0.454 nan 8.190 nan 0.000 0.430 72 I N 3.216 123.818 120.570 0.053 0.000 2.466 72 I HA 0.556 4.726 4.170 0.000 0.000 0.289 72 I C -1.959 174.247 176.117 0.148 0.000 1.026 72 I CA -0.717 60.634 61.300 0.085 0.000 1.078 72 I CB 1.701 39.735 38.000 0.057 0.000 1.249 72 I HN 0.758 nan 8.210 nan 0.000 0.429 73 Y N 7.880 128.190 120.300 0.017 0.000 2.335 73 Y HA 0.591 5.141 4.550 0.000 0.000 0.338 73 Y C -1.480 174.454 175.900 0.056 0.000 0.977 73 Y CA -1.267 56.846 58.100 0.021 0.000 1.114 73 Y CB 1.409 39.877 38.460 0.013 0.000 1.182 73 Y HN 0.429 nan 8.280 nan 0.000 0.463 74 L N 9.628 130.684 121.223 -0.279 0.000 2.435 74 L HA 0.385 4.725 4.340 0.000 0.000 0.253 74 L C -2.528 174.153 176.870 -0.314 0.000 1.087 74 L CA -1.847 52.877 54.840 -0.193 0.000 0.950 74 L CB 1.163 43.291 42.059 0.116 0.000 1.304 74 L HN 0.493 nan 8.230 nan 0.000 0.453 75 P HA 0.153 nan 4.420 nan 0.000 0.287 75 P C 0.159 177.375 177.300 -0.141 0.000 1.307 75 P CA -0.193 62.675 63.100 -0.386 0.000 0.777 75 P CB 2.007 33.457 31.700 -0.417 0.000 0.883 76 A N 3.353 126.140 122.820 -0.055 0.000 2.390 76 A HA 0.145 4.465 4.320 0.000 0.000 0.232 76 A C 1.286 178.819 177.584 -0.084 0.000 1.233 76 A CA 0.246 52.209 52.037 -0.123 0.000 0.907 76 A CB -0.103 18.730 19.000 -0.278 0.000 0.967 76 A HN 0.496 nan 8.150 nan 0.000 0.512 77 E N 0.048 120.233 120.200 -0.024 0.000 2.601 77 E HA 0.089 4.439 4.350 0.000 0.000 0.219 77 E C -0.950 175.653 176.600 0.004 0.000 0.964 77 E CA -0.174 56.228 56.400 0.003 0.000 1.050 77 E CB 0.647 30.388 29.700 0.069 0.000 1.068 77 E HN 0.401 nan 8.360 nan 0.000 0.496 78 D N 2.013 122.409 120.400 -0.007 0.000 2.350 78 D HA 0.231 4.871 4.640 0.000 0.000 0.245 78 D C -2.396 173.883 176.300 -0.034 0.000 1.036 78 D CA -1.689 52.307 54.000 -0.007 0.000 0.848 78 D CB 1.931 42.742 40.800 0.019 0.000 1.307 78 D HN -0.097 nan 8.370 nan 0.000 0.469 79 P HA 0.166 nan 4.420 nan 0.000 0.272 79 P C -2.134 175.109 177.300 -0.095 0.000 1.223 79 P CA -1.167 61.900 63.100 -0.055 0.000 0.784 79 P CB 0.741 32.414 31.700 -0.045 0.000 0.923 80 P HA -0.194 nan 4.420 nan 0.000 0.216 80 P C 1.651 178.623 177.300 -0.547 0.000 1.153 80 P CA 2.257 65.196 63.100 -0.269 0.000 0.858 80 P CB -0.568 31.030 31.700 -0.169 0.000 0.789 81 T N -2.740 111.640 114.554 -0.290 0.000 2.833 81 T HA -0.124 4.226 4.350 0.000 0.000 0.269 81 T C 1.903 176.595 174.700 -0.014 0.000 1.054 81 T CA 1.310 63.335 62.100 -0.125 0.000 1.135 81 T CB -1.185 67.717 68.868 0.057 0.000 0.869 81 T HN 0.028 nan 8.240 nan 0.000 0.466 82 A N 1.692 124.479 122.820 -0.055 0.000 1.929 82 A HA 0.148 4.468 4.320 0.000 0.000 0.216 82 A C 2.368 179.980 177.584 0.045 0.000 1.176 82 A CA 0.985 53.024 52.037 0.003 0.000 0.628 82 A CB -0.569 18.419 19.000 -0.019 0.000 0.816 82 A HN 0.476 nan 8.150 nan 0.000 0.444 83 I N -0.012 120.535 120.570 -0.038 0.000 2.286 83 I HA -0.225 3.945 4.170 0.000 0.000 0.248 83 I C 2.164 178.345 176.117 0.106 0.000 1.115 83 I CA 1.593 62.909 61.300 0.027 0.000 1.392 83 I CB -1.917 36.080 38.000 -0.005 0.000 1.065 83 I HN 0.504 nan 8.210 nan 0.000 0.418 84 H N -0.509 118.637 119.070 0.127 0.000 2.319 84 H HA -0.165 4.391 4.556 0.000 0.000 0.299 84 H C 2.332 177.720 175.328 0.099 0.000 1.092 84 H CA 1.517 57.621 56.048 0.094 0.000 1.302 84 H CB -0.096 29.707 29.762 0.069 0.000 1.373 84 H HN 0.410 nan 8.280 nan 0.000 0.497 85 H N 0.379 119.554 119.070 0.175 0.000 2.353 85 H HA -0.056 4.500 4.556 0.000 0.000 0.300 85 H C 2.430 177.839 175.328 0.136 0.000 1.090 85 H CA 0.880 57.015 56.048 0.146 0.000 1.327 85 H CB 0.115 29.935 29.762 0.096 0.000 1.383 85 H HN 0.287 nan 8.280 nan 0.000 0.508 86 R N 0.522 121.151 120.500 0.215 0.000 2.081 86 R HA -0.110 4.231 4.340 0.000 0.000 0.235 86 R C 2.550 178.911 176.300 0.101 0.000 1.131 86 R CA 0.856 57.033 56.100 0.129 0.000 0.960 86 R CB -0.153 30.202 30.300 0.093 0.000 0.856 86 R HN 0.242 nan 8.270 nan 0.000 0.436 87 L N -1.180 120.116 121.223 0.121 0.000 2.056 87 L HA -0.202 4.138 4.340 0.000 0.000 0.207 87 L C 2.461 179.388 176.870 0.096 0.000 1.078 87 L CA 1.381 56.279 54.840 0.097 0.000 0.749 87 L CB -0.518 41.615 42.059 0.123 0.000 0.901 87 L HN 0.268 nan 8.230 nan 0.000 0.433 88 H N -0.027 119.059 119.070 0.026 0.000 2.353 88 H HA -0.130 4.426 4.556 0.000 0.000 0.300 88 H C 2.121 177.462 175.328 0.022 0.000 1.090 88 H CA 1.483 57.528 56.048 -0.005 0.000 1.327 88 H CB 0.063 29.784 29.762 -0.069 0.000 1.383 88 H HN 0.295 nan 8.280 nan 0.000 0.508 89 A N 0.336 123.185 122.820 0.048 0.000 1.877 89 A HA -0.131 4.189 4.320 0.000 0.000 0.216 89 A C 2.400 180.017 177.584 0.056 0.000 1.186 89 A CA 1.637 53.699 52.037 0.042 0.000 0.620 89 A CB -0.985 18.078 19.000 0.104 0.000 0.822 89 A HN 0.468 nan 8.150 nan 0.000 0.443 90 L N 0.196 121.441 121.223 0.036 0.000 2.046 90 L HA -0.010 4.330 4.340 0.000 0.000 0.208 90 L C 2.322 179.217 176.870 0.042 0.000 1.077 90 L CA 2.308 57.164 54.840 0.026 0.000 0.747 90 L CB -0.980 41.058 42.059 -0.036 0.000 0.896 90 L HN 0.289 nan 8.230 nan 0.000 0.432 91 G N -1.186 107.596 108.800 -0.030 0.000 2.498 91 G HA2 -0.203 3.757 3.960 0.000 0.000 0.219 91 G HA3 -0.203 3.757 3.960 0.000 0.000 0.219 91 G C 1.558 176.396 174.900 -0.104 0.000 1.119 91 G CA 0.630 45.690 45.100 -0.067 0.000 0.766 91 G HN 0.639 nan 8.290 nan 0.000 0.552 92 A N 0.263 123.000 122.820 -0.138 0.000 2.070 92 A HA -0.009 4.311 4.320 0.000 0.000 0.220 92 A C 1.782 179.211 177.584 -0.259 0.000 1.159 92 A CA 1.362 53.265 52.037 -0.222 0.000 0.656 92 A CB -0.408 18.432 19.000 -0.266 0.000 0.800 92 A HN 0.474 nan 8.150 nan 0.000 0.453 93 H N -2.057 116.961 119.070 -0.087 0.000 2.519 93 H HA 0.484 5.040 4.556 0.000 0.000 0.289 93 H C -0.980 174.310 175.328 -0.063 0.000 1.040 93 H CA -0.183 55.822 56.048 -0.071 0.000 1.165 93 H CB 0.120 29.828 29.762 -0.089 0.000 1.462 93 H HN 0.248 nan 8.280 nan 0.000 0.555 94 L N 0.509 121.741 121.223 0.015 0.000 2.381 94 L HA 0.347 4.687 4.340 0.000 0.000 0.268 94 L C 0.389 177.248 176.870 -0.018 0.000 0.997 94 L CA -0.886 53.954 54.840 -0.000 0.000 0.818 94 L CB 1.905 43.960 42.059 -0.007 0.000 1.310 94 L HN 0.141 nan 8.230 nan 0.000 0.416 95 S N 0.993 116.686 115.700 -0.012 0.000 2.634 95 S HA 0.506 4.976 4.470 0.000 0.000 0.261 95 S C 1.296 175.888 174.600 -0.013 0.000 1.271 95 S CA 0.057 58.249 58.200 -0.014 0.000 0.985 95 S CB 0.826 64.021 63.200 -0.008 0.000 0.968 95 S HN 0.748 nan 8.310 nan 0.000 0.568 96 A N 0.684 123.497 122.820 -0.012 0.000 1.902 96 A HA -0.065 4.255 4.320 0.000 0.000 0.217 96 A C 2.026 179.606 177.584 -0.007 0.000 1.181 96 A CA 1.831 53.862 52.037 -0.009 0.000 0.623 96 A CB -1.308 17.688 19.000 -0.007 0.000 0.818 96 A HN 0.884 nan 8.150 nan 0.000 0.443 97 E N 0.237 120.433 120.200 -0.006 0.000 2.077 97 E HA -0.147 4.203 4.350 0.000 0.000 0.193 97 E C 1.921 178.517 176.600 -0.006 0.000 0.989 97 E CA 1.539 57.936 56.400 -0.005 0.000 0.800 97 E CB -0.262 29.436 29.700 -0.004 0.000 0.746 97 E HN 0.776 nan 8.360 nan 0.000 0.452 98 E N 0.258 120.453 120.200 -0.007 0.000 2.106 98 E HA -0.105 4.245 4.350 0.000 0.000 0.192 98 E C 2.107 178.701 176.600 -0.010 0.000 0.984 98 E CA 0.648 57.042 56.400 -0.009 0.000 0.806 98 E CB -0.064 29.630 29.700 -0.010 0.000 0.750 98 E HN 0.144 nan 8.360 nan 0.000 0.458 99 R N 0.541 121.035 120.500 -0.009 0.000 2.092 99 R HA -0.157 4.183 4.340 0.000 0.000 0.231 99 R C 2.372 178.670 176.300 -0.003 0.000 1.119 99 R CA 1.262 57.358 56.100 -0.007 0.000 0.970 99 R CB -0.141 30.155 30.300 -0.007 0.000 0.864 99 R HN 0.027 nan 8.270 nan 0.000 0.440 100 Q N 0.624 120.422 119.800 -0.003 0.000 2.167 100 Q HA -0.035 4.305 4.340 0.000 0.000 0.202 100 Q C 1.850 177.849 176.000 -0.002 0.000 0.970 100 Q CA 1.803 57.605 55.803 -0.001 0.000 0.855 100 Q CB -0.104 28.633 28.738 -0.002 0.000 0.911 100 Q HN 0.338 nan 8.270 nan 0.000 0.438 101 A N -0.788 122.029 122.820 -0.005 0.000 1.898 101 A HA -0.078 4.242 4.320 0.000 0.000 0.216 101 A C 2.219 179.799 177.584 -0.007 0.000 1.181 101 A CA 1.461 53.494 52.037 -0.006 0.000 0.620 101 A CB -0.690 18.305 19.000 -0.008 0.000 0.819 101 A HN 0.251 nan 8.150 nan 0.000 0.442 102 V N -0.078 119.830 119.914 -0.009 0.000 2.358 102 V HA -0.220 3.900 4.120 0.000 0.000 0.246 102 V C 3.033 179.126 176.094 -0.000 0.000 1.047 102 V CA 1.851 64.145 62.300 -0.011 0.000 1.035 102 V CB -1.167 30.646 31.823 -0.017 0.000 0.658 102 V HN 0.595 nan 8.190 nan 0.000 0.452 103 A N -0.104 122.718 122.820 0.004 0.000 1.933 103 A HA -0.230 4.090 4.320 0.000 0.000 0.218 103 A C 1.933 179.523 177.584 0.010 0.000 1.175 103 A CA 1.927 53.971 52.037 0.012 0.000 0.628 103 A CB -0.543 18.464 19.000 0.012 0.000 0.814 103 A HN 0.538 nan 8.150 nan 0.000 0.444 104 D N -0.621 119.782 120.400 0.005 0.000 2.219 104 D HA -0.022 4.618 4.640 0.000 0.000 0.205 104 D C 1.827 178.129 176.300 0.004 0.000 0.970 104 D CA 1.452 55.454 54.000 0.004 0.000 0.851 104 D CB -0.308 40.492 40.800 0.001 0.000 0.943 104 D HN 0.468 nan 8.370 nan 0.000 0.488 105 G N -0.629 108.172 108.800 0.001 0.000 2.939 105 G HA2 0.166 4.126 3.960 0.000 0.000 0.216 105 G HA3 0.166 4.126 3.960 0.000 0.000 0.216 105 G C 0.220 175.122 174.900 0.004 0.000 1.125 105 G CA -0.138 44.962 45.100 -0.001 0.000 0.766 105 G HN 0.122 nan 8.290 nan 0.000 0.541 106 L N 1.243 122.473 121.223 0.011 0.000 2.307 106 L HA 0.787 5.127 4.340 0.000 0.000 0.284 106 L C -1.171 175.726 176.870 0.045 0.000 1.023 106 L CA -1.375 53.480 54.840 0.025 0.000 0.810 106 L CB 1.897 43.965 42.059 0.016 0.000 1.231 106 L HN -0.037 nan 8.230 nan 0.000 0.423 107 L N 6.454 127.715 121.223 0.062 0.000 2.356 107 L HA 0.654 4.994 4.340 0.000 0.000 0.277 107 L C -1.370 175.564 176.870 0.106 0.000 0.996 107 L CA -0.134 54.748 54.840 0.070 0.000 0.822 107 L CB 1.404 43.496 42.059 0.054 0.000 1.256 107 L HN 0.555 nan 8.230 nan 0.000 0.413 108 I N 4.657 125.295 120.570 0.113 0.000 2.355 108 I HA 0.378 4.548 4.170 0.000 0.000 0.288 108 I C -0.718 175.445 176.117 0.076 0.000 0.999 108 I CA -0.579 60.803 61.300 0.137 0.000 1.163 108 I CB 1.689 39.805 38.000 0.193 0.000 1.316 108 I HN 0.622 nan 8.210 nan 0.000 0.454 109 Q N 9.472 129.296 119.800 0.041 0.000 2.425 109 Q HA 0.457 4.797 4.340 0.000 0.000 0.254 109 Q C -2.626 173.374 176.000 -0.001 0.000 1.032 109 Q CA -1.965 53.860 55.803 0.038 0.000 0.798 109 Q CB 1.399 30.176 28.738 0.064 0.000 1.210 109 Q HN 0.230 nan 8.270 nan 0.000 0.491 110 P HA 0.059 nan 4.420 nan 0.000 0.268 110 P C -0.478 176.806 177.300 -0.026 0.000 1.205 110 P CA 0.214 63.291 63.100 -0.038 0.000 0.771 110 P CB 0.664 32.349 31.700 -0.025 0.000 0.858 111 L N 2.148 123.330 121.223 -0.069 0.000 3.333 111 L HA 0.337 4.677 4.340 0.000 0.000 0.299 111 L C 0.769 177.555 176.870 -0.141 0.000 1.256 111 L CA -0.383 54.397 54.840 -0.101 0.000 1.037 111 L CB 0.227 42.173 42.059 -0.189 0.000 1.423 111 L HN 0.369 nan 8.230 nan 0.000 0.605 112 I N 1.513 122.022 120.570 -0.101 0.000 2.668 112 I HA 0.089 4.259 4.170 0.000 0.000 0.285 112 I C 1.451 177.518 176.117 -0.083 0.000 1.168 112 I CA 1.347 62.589 61.300 -0.097 0.000 1.424 112 I CB 0.623 38.584 38.000 -0.066 0.000 1.377 112 I HN 0.461 nan 8.210 nan 0.000 0.560 113 G N 4.040 112.781 108.800 -0.099 0.000 2.166 113 G HA2 -0.313 3.647 3.960 0.000 0.000 0.260 113 G HA3 -0.313 3.647 3.960 0.000 0.000 0.260 113 G C 0.792 175.653 174.900 -0.066 0.000 0.986 113 G CA 0.672 45.726 45.100 -0.076 0.000 0.683 113 G HN 0.665 nan 8.290 nan 0.000 0.527 114 S N -0.091 115.549 115.700 -0.100 0.000 2.503 114 S HA 0.309 4.779 4.470 0.000 0.000 0.217 114 S C 1.281 175.822 174.600 -0.098 0.000 0.999 114 S CA 0.466 58.642 58.200 -0.040 0.000 0.914 114 S CB -0.086 63.106 63.200 -0.012 0.000 0.782 114 S HN 1.140 nan 8.310 nan 0.000 0.520 115 L N 0.982 122.050 121.223 -0.258 0.000 3.601 115 L HA -0.098 4.242 4.340 0.000 0.000 0.469 115 L C -2.560 173.937 176.870 -0.622 0.000 1.294 115 L CA -0.567 54.082 54.840 -0.318 0.000 0.829 115 L CB -1.686 40.302 42.059 -0.119 0.000 1.628 115 L HN 0.217 nan 8.230 nan 0.000 0.868 116 P HA 0.145 nan 4.420 nan 0.000 0.275 116 P C -0.476 176.220 177.300 -1.006 0.000 1.228 116 P CA 0.007 61.896 63.100 -2.019 0.000 0.786 116 P CB 1.266 31.758 31.700 -2.013 0.000 0.927 117 N N 2.649 120.914 118.700 -0.727 0.000 2.549 117 N HA 0.139 4.879 4.740 0.000 0.000 0.281 117 N C 0.423 176.019 175.510 0.144 0.000 1.084 117 N CA -0.519 52.457 53.050 -0.123 0.000 0.862 117 N CB 0.595 39.087 38.487 0.008 0.000 1.333 117 N HN 0.341 nan 8.380 nan 0.000 0.523 118 I N 2.444 123.132 120.570 0.197 0.000 2.756 118 I HA -0.107 4.063 4.170 0.000 0.000 0.262 118 I C 0.954 177.241 176.117 0.284 0.000 1.225 118 I CA 0.844 62.331 61.300 0.312 0.000 1.472 118 I CB 0.282 38.451 38.000 0.282 0.000 1.094 118 I HN 0.501 nan 8.210 nan 0.000 0.454 119 M N 0.640 120.348 119.600 0.181 0.000 2.595 119 M HA 0.176 4.656 4.480 0.000 0.000 0.248 119 M C 0.868 177.234 176.300 0.111 0.000 1.119 119 M CA 0.217 55.581 55.300 0.106 0.000 1.079 119 M CB -1.176 31.466 32.600 0.071 0.000 1.472 119 M HN 0.189 nan 8.290 nan 0.000 0.501 120 A N 0.807 123.739 122.820 0.187 0.000 2.301 120 A HA 0.542 4.862 4.320 0.000 0.000 0.312 120 A C -1.594 176.123 177.584 0.223 0.000 1.182 120 A CA -1.337 50.810 52.037 0.183 0.000 0.826 120 A CB 0.445 19.581 19.000 0.226 0.000 1.134 120 A HN 0.103 nan 8.150 nan 0.000 0.501 121 P HA -0.214 nan 4.420 nan 0.000 0.216 121 P C 0.770 178.167 177.300 0.162 0.000 1.157 121 P CA 1.744 64.932 63.100 0.146 0.000 0.880 121 P CB 0.212 31.956 31.700 0.072 0.000 0.791 122 E N -1.765 118.482 120.200 0.077 0.000 2.110 122 E HA -0.169 4.181 4.350 0.000 0.000 0.193 122 E C 1.926 178.467 176.600 -0.099 0.000 0.988 122 E CA 1.175 57.542 56.400 -0.054 0.000 0.804 122 E CB -0.879 28.718 29.700 -0.172 0.000 0.745 122 E HN 0.400 nan 8.360 nan 0.000 0.458 123 W N -0.483 120.876 121.300 0.098 0.000 2.443 123 W HA 0.030 4.690 4.660 0.000 0.000 0.296 123 W C 1.957 178.543 176.519 0.111 0.000 1.202 123 W CA 0.223 57.624 57.345 0.093 0.000 1.312 123 W CB -0.339 29.181 29.460 0.101 0.000 1.120 123 W HN 0.024 nan 8.180 nan 0.000 0.536 124 F N 1.578 121.684 119.950 0.260 0.000 2.095 124 F HA -0.298 4.229 4.527 0.000 0.000 0.298 124 F C 2.309 178.175 175.800 0.110 0.000 1.104 124 F CA 2.373 60.474 58.000 0.168 0.000 1.232 124 F CB -0.763 38.304 39.000 0.112 0.000 0.987 124 F HN -0.145 nan 8.300 nan 0.000 0.475 125 D N -0.331 120.143 120.400 0.123 0.000 2.144 125 D HA -0.140 4.500 4.640 0.000 0.000 0.200 125 D C 2.347 178.598 176.300 -0.083 0.000 0.978 125 D CA 1.378 55.376 54.000 -0.004 0.000 0.833 125 D CB -0.503 40.337 40.800 0.067 0.000 0.961 125 D HN 0.433 nan 8.370 nan 0.000 0.470 126 G N 0.970 109.737 108.800 -0.056 0.000 2.408 126 G HA2 -0.162 3.798 3.960 0.000 0.000 0.217 126 G HA3 -0.162 3.798 3.960 0.000 0.000 0.217 126 G C 1.981 176.877 174.900 -0.008 0.000 1.150 126 G CA 0.257 45.320 45.100 -0.062 0.000 0.776 126 G HN 0.298 nan 8.290 nan 0.000 0.542 127 L N -0.101 121.134 121.223 0.020 0.000 2.156 127 L HA 0.031 4.371 4.340 0.000 0.000 0.208 127 L C 2.846 179.643 176.870 -0.122 0.000 1.095 127 L CA 0.822 55.665 54.840 0.006 0.000 0.770 127 L CB -0.262 41.819 42.059 0.036 0.000 0.914 127 L HN 0.099 nan 8.230 nan 0.000 0.439 128 K N 0.923 121.165 120.400 -0.264 0.000 2.025 128 K HA -0.151 4.170 4.320 0.000 0.000 0.207 128 K C 2.234 178.754 176.600 -0.134 0.000 1.049 128 K CA 1.457 57.577 56.287 -0.277 0.000 0.933 128 K CB 0.020 32.274 32.500 -0.410 0.000 0.714 128 K HN 0.284 nan 8.250 nan 0.000 0.438 129 R N -0.150 120.290 120.500 -0.101 0.000 2.092 129 R HA -0.040 4.300 4.340 0.000 0.000 0.231 129 R C 2.330 178.606 176.300 -0.039 0.000 1.119 129 R CA 1.079 57.144 56.100 -0.058 0.000 0.970 129 R CB -0.294 29.977 30.300 -0.049 0.000 0.864 129 R HN 0.166 nan 8.270 nan 0.000 0.440 130 A N 1.242 124.045 122.820 -0.028 0.000 2.015 130 A HA -0.007 4.313 4.320 0.000 0.000 0.219 130 A C 2.243 179.820 177.584 -0.011 0.000 1.163 130 A CA 1.449 53.483 52.037 -0.004 0.000 0.646 130 A CB -0.331 18.686 19.000 0.029 0.000 0.806 130 A HN 0.371 nan 8.150 nan 0.000 0.448 131 A N -0.069 122.732 122.820 -0.030 0.000 2.123 131 A HA 0.086 4.406 4.320 0.000 0.000 0.214 131 A C 0.778 178.345 177.584 -0.029 0.000 1.152 131 A CA -0.044 51.974 52.037 -0.031 0.000 0.728 131 A CB -0.219 18.752 19.000 -0.048 0.000 0.814 131 A HN 0.593 nan 8.150 nan 0.000 0.464 132 E N -0.370 119.811 120.200 -0.031 0.000 2.415 132 E HA 0.312 4.662 4.350 0.000 0.000 0.263 132 E C 0.959 177.547 176.600 -0.019 0.000 0.995 132 E CA 0.466 56.850 56.400 -0.026 0.000 0.915 132 E CB 0.126 29.811 29.700 -0.026 0.000 0.951 132 E HN 0.592 nan 8.360 nan 0.000 0.449 133 G N 3.396 112.185 108.800 -0.019 0.000 2.155 133 G HA2 -0.318 3.642 3.960 0.000 0.000 0.257 133 G HA3 -0.318 3.642 3.960 0.000 0.000 0.257 133 G C 0.213 175.103 174.900 -0.016 0.000 0.983 133 G CA 0.183 45.273 45.100 -0.016 0.000 0.676 133 G HN 0.453 nan 8.290 nan 0.000 0.528 134 R N -0.976 119.513 120.500 -0.018 0.000 2.668 134 R HA 0.595 4.935 4.340 0.000 0.000 0.279 134 R C 1.222 177.507 176.300 -0.025 0.000 0.976 134 R CA -0.632 55.458 56.100 -0.017 0.000 0.978 134 R CB 1.222 31.515 30.300 -0.012 0.000 1.133 134 R HN 0.181 nan 8.270 nan 0.000 0.484 135 R N 0.625 121.109 120.500 -0.027 0.000 2.112 135 R HA 0.116 4.456 4.340 0.000 0.000 0.216 135 R C -0.137 176.134 176.300 -0.048 0.000 1.080 135 R CA 0.761 56.838 56.100 -0.039 0.000 0.996 135 R CB 0.360 30.636 30.300 -0.039 0.000 0.902 135 R HN 0.367 nan 8.270 nan 0.000 0.449 136 L N 0.405 121.604 121.223 -0.040 0.000 2.445 136 L HA 0.455 4.795 4.340 0.000 0.000 0.262 136 L C -1.534 175.324 176.870 -0.021 0.000 0.974 136 L CA -0.653 54.160 54.840 -0.046 0.000 0.822 136 L CB 2.111 44.130 42.059 -0.066 0.000 1.339 136 L HN 0.031 nan 8.230 nan 0.000 0.409 137 M N 5.195 124.783 119.600 -0.020 0.000 2.259 137 M HA 0.690 5.170 4.480 0.000 0.000 0.304 137 M C -1.900 174.404 176.300 0.008 0.000 1.019 137 M CA -0.596 54.704 55.300 0.001 0.000 0.922 137 M CB 1.691 34.281 32.600 -0.017 0.000 1.600 137 M HN 0.410 nan 8.290 nan 0.000 0.433 138 V N 6.519 126.472 119.914 0.066 0.000 2.384 138 V HA 0.446 4.566 4.120 0.000 0.000 0.287 138 V C -0.387 175.735 176.094 0.047 0.000 1.020 138 V CA -0.643 61.721 62.300 0.106 0.000 0.850 138 V CB 1.580 33.555 31.823 0.253 0.000 0.987 138 V HN 0.811 nan 8.190 nan 0.000 0.436 139 L N 4.421 125.608 121.223 -0.060 0.000 2.265 139 L HA 0.575 4.915 4.340 0.000 0.000 0.289 139 L C -0.573 176.285 176.870 -0.021 0.000 1.033 139 L CA -0.225 54.433 54.840 -0.303 0.000 0.814 139 L CB 1.373 43.033 42.059 -0.664 0.000 1.203 139 L HN 0.571 nan 8.230 nan 0.000 0.423 140 D N 2.924 123.381 120.400 0.096 0.000 2.420 140 D HA 0.271 4.911 4.640 0.000 0.000 0.255 140 D C -0.248 176.164 176.300 0.187 0.000 1.185 140 D CA -0.166 53.925 54.000 0.153 0.000 0.904 140 D CB 1.242 42.146 40.800 0.173 0.000 1.102 140 D HN 0.568 nan 8.370 nan 0.000 0.534 141 T N -0.078 114.583 114.554 0.179 0.000 2.949 141 T HA 0.262 4.612 4.350 0.000 0.000 0.287 141 T C 1.285 176.144 174.700 0.265 0.000 1.034 141 T CA -0.816 61.361 62.100 0.130 0.000 1.018 141 T CB 1.235 70.030 68.868 -0.121 0.000 1.135 141 T HN 0.082 nan 8.240 nan 0.000 0.532 142 L N 0.655 122.016 121.223 0.231 0.000 2.129 142 L HA 0.003 4.343 4.340 0.000 0.000 0.212 142 L C 2.699 179.731 176.870 0.269 0.000 1.087 142 L CA 1.885 56.838 54.840 0.188 0.000 0.757 142 L CB -1.044 40.965 42.059 -0.084 0.000 0.896 142 L HN 0.841 nan 8.230 nan 0.000 0.434 143 R N -0.123 120.488 120.500 0.186 0.000 2.139 143 R HA -0.145 4.195 4.340 0.000 0.000 0.243 143 R C 1.828 178.055 176.300 -0.121 0.000 1.145 143 R CA 1.422 57.536 56.100 0.023 0.000 0.976 143 R CB -0.369 29.978 30.300 0.078 0.000 0.866 143 R HN 0.274 nan 8.270 nan 0.000 0.449 144 R N -0.765 119.728 120.500 -0.011 0.000 2.334 144 R HA 0.078 4.418 4.340 0.000 0.000 0.220 144 R C 0.261 176.309 176.300 -0.420 0.000 0.917 144 R CA 0.274 56.245 56.100 -0.214 0.000 1.073 144 R CB 0.115 30.264 30.300 -0.252 0.000 1.056 144 R HN 0.249 nan 8.270 nan 0.000 0.506 145 F N -0.791 119.058 119.950 -0.167 0.000 2.661 145 F HA 0.141 4.668 4.527 0.000 0.000 0.306 145 F C 0.447 176.222 175.800 -0.042 0.000 1.094 145 F CA -0.439 57.476 58.000 -0.142 0.000 1.254 145 F CB 0.299 39.254 39.000 -0.075 0.000 1.040 145 F HN 0.100 nan 8.300 nan 0.000 0.562 146 H N -2.322 116.746 119.070 -0.003 0.000 2.967 146 H HA 0.476 5.032 4.556 0.000 0.000 0.318 146 H C -0.266 175.046 175.328 -0.027 0.000 1.375 146 H CA -1.167 54.873 56.048 -0.012 0.000 1.132 146 H CB 0.595 30.359 29.762 0.003 0.000 1.848 146 H HN -0.032 nan 8.280 nan 0.000 0.524 147 I N -1.872 118.695 120.570 -0.004 0.000 3.936 147 I HA 0.405 4.575 4.170 0.000 0.000 0.330 147 I C -0.549 175.613 176.117 0.075 0.000 1.509 147 I CA -0.485 60.785 61.300 -0.051 0.000 1.126 147 I CB 0.333 38.317 38.000 -0.027 0.000 1.115 147 I HN 0.272 nan 8.210 nan 0.000 0.424 148 E N 2.127 122.515 120.200 0.313 0.000 2.385 148 E HA 0.226 4.576 4.350 0.000 0.000 0.254 148 E C -0.381 176.339 176.600 0.200 0.000 1.228 148 E CA -0.337 56.198 56.400 0.226 0.000 0.956 148 E CB 0.810 30.612 29.700 0.170 0.000 1.116 148 E HN 0.134 nan 8.360 nan 0.000 0.507 149 E N 0.934 121.205 120.200 0.118 0.000 2.180 149 E HA 0.025 4.375 4.350 0.000 0.000 0.283 149 E C 0.062 176.729 176.600 0.111 0.000 1.061 149 E CA 0.257 56.714 56.400 0.096 0.000 0.861 149 E CB 0.341 30.074 29.700 0.055 0.000 1.056 149 E HN 0.294 nan 8.360 nan 0.000 0.407 150 E N 3.010 123.300 120.200 0.150 0.000 2.516 150 E HA -0.087 4.263 4.350 0.000 0.000 0.199 150 E C 0.402 177.045 176.600 0.073 0.000 1.069 150 E CA 0.142 56.620 56.400 0.130 0.000 0.876 150 E CB 0.251 30.076 29.700 0.208 0.000 0.843 150 E HN 0.392 nan 8.360 nan 0.000 0.530 151 N N 0.464 119.202 118.700 0.064 0.000 2.392 151 N HA 0.028 4.768 4.740 0.000 0.000 0.177 151 N C -0.018 175.508 175.510 0.026 0.000 1.066 151 N CA 0.177 53.254 53.050 0.045 0.000 0.895 151 N CB 0.604 39.118 38.487 0.045 0.000 0.988 151 N HN -0.015 nan 8.380 nan 0.000 0.457 152 A N 0.893 123.725 122.820 0.021 0.000 2.391 152 A HA 0.314 4.634 4.320 0.000 0.000 0.316 152 A C 1.357 178.936 177.584 -0.008 0.000 1.381 152 A CA -0.403 51.639 52.037 0.008 0.000 0.998 152 A CB 0.127 19.134 19.000 0.012 0.000 1.147 152 A HN 0.223 nan 8.150 nan 0.000 0.545 153 S N 2.768 118.464 115.700 -0.007 0.000 2.387 153 S HA -0.175 4.295 4.470 0.000 0.000 0.230 153 S C 1.843 176.430 174.600 -0.021 0.000 1.035 153 S CA 1.750 59.941 58.200 -0.015 0.000 1.014 153 S CB -0.743 62.453 63.200 -0.007 0.000 0.836 153 S HN 1.004 nan 8.310 nan 0.000 0.466 154 G N 2.926 111.716 108.800 -0.016 0.000 2.484 154 G HA2 -0.051 3.909 3.960 0.000 0.000 0.215 154 G HA3 -0.051 3.909 3.960 0.000 0.000 0.215 154 G C -0.592 174.290 174.900 -0.029 0.000 1.219 154 G CA 0.968 46.057 45.100 -0.018 0.000 0.791 154 G HN 0.529 nan 8.290 nan 0.000 0.550 155 P HA -0.091 nan 4.420 nan 0.000 0.215 155 P C 2.169 179.418 177.300 -0.085 0.000 1.153 155 P CA 1.232 64.308 63.100 -0.040 0.000 0.853 155 P CB -0.015 31.674 31.700 -0.018 0.000 0.788 156 M N -1.018 118.523 119.600 -0.099 0.000 2.159 156 M HA -0.069 4.411 4.480 0.000 0.000 0.263 156 M C 2.086 178.318 176.300 -0.114 0.000 1.063 156 M CA 1.559 56.767 55.300 -0.153 0.000 1.110 156 M CB -2.092 30.431 32.600 -0.128 0.000 1.374 156 M HN -0.118 nan 8.290 nan 0.000 0.411 157 A N -0.314 122.467 122.820 -0.066 0.000 1.972 157 A HA -0.208 4.112 4.320 0.000 0.000 0.219 157 A C 2.129 179.688 177.584 -0.043 0.000 1.169 157 A CA 1.564 53.577 52.037 -0.041 0.000 0.635 157 A CB -0.605 18.382 19.000 -0.023 0.000 0.810 157 A HN 0.637 nan 8.150 nan 0.000 0.446 158 Q N -0.774 118.994 119.800 -0.054 0.000 2.137 158 Q HA -0.034 4.306 4.340 0.000 0.000 0.198 158 Q C 2.098 178.063 176.000 -0.058 0.000 0.960 158 Q CA 1.286 57.059 55.803 -0.051 0.000 0.847 158 Q CB -0.254 28.454 28.738 -0.050 0.000 0.915 158 Q HN 0.471 nan 8.270 nan 0.000 0.448 159 V N 1.192 121.046 119.914 -0.101 0.000 2.270 159 V HA -0.251 3.869 4.120 0.000 0.000 0.245 159 V C 2.131 178.166 176.094 -0.099 0.000 1.043 159 V CA 1.631 63.854 62.300 -0.128 0.000 1.014 159 V CB -0.396 31.237 31.823 -0.316 0.000 0.645 159 V HN 0.353 nan 8.190 nan 0.000 0.447 160 I N 0.600 121.098 120.570 -0.120 0.000 2.286 160 I HA -0.158 4.012 4.170 0.000 0.000 0.248 160 I C 2.587 178.715 176.117 0.017 0.000 1.115 160 I CA 1.540 62.807 61.300 -0.055 0.000 1.392 160 I CB -1.001 36.982 38.000 -0.029 0.000 1.065 160 I HN 0.427 nan 8.210 nan 0.000 0.418 161 G N 0.984 109.790 108.800 0.009 0.000 2.446 161 G HA2 -0.245 3.715 3.960 0.000 0.000 0.217 161 G HA3 -0.245 3.715 3.960 0.000 0.000 0.217 161 G C 1.809 176.751 174.900 0.071 0.000 1.168 161 G CA 0.466 45.586 45.100 0.033 0.000 0.771 161 G HN 0.291 nan 8.290 nan 0.000 0.551 162 R N -0.465 120.085 120.500 0.083 0.000 2.105 162 R HA 0.034 4.374 4.340 0.000 0.000 0.239 162 R C 2.728 179.202 176.300 0.291 0.000 1.135 162 R CA 1.266 57.503 56.100 0.228 0.000 0.967 162 R CB -0.361 30.090 30.300 0.252 0.000 0.861 162 R HN 0.398 nan 8.270 nan 0.000 0.442 163 M N 0.142 119.837 119.600 0.157 0.000 2.175 163 M HA -0.147 4.333 4.480 0.000 0.000 0.264 163 M C 1.836 178.200 176.300 0.107 0.000 1.063 163 M CA 1.668 57.035 55.300 0.111 0.000 1.119 163 M CB -0.206 32.442 32.600 0.080 0.000 1.377 163 M HN 0.146 nan 8.290 nan 0.000 0.415 164 E N 0.519 120.784 120.200 0.108 0.000 2.106 164 E HA -0.142 4.208 4.350 0.000 0.000 0.192 164 E C 2.104 178.769 176.600 0.107 0.000 0.984 164 E CA 1.198 57.657 56.400 0.099 0.000 0.806 164 E CB -0.150 29.605 29.700 0.092 0.000 0.750 164 E HN 0.494 nan 8.360 nan 0.000 0.458 165 A N 1.179 124.081 122.820 0.136 0.000 1.908 165 A HA -0.189 4.131 4.320 0.000 0.000 0.218 165 A C 2.163 179.826 177.584 0.132 0.000 1.181 165 A CA 1.140 53.268 52.037 0.152 0.000 0.627 165 A CB -0.548 18.587 19.000 0.225 0.000 0.818 165 A HN 0.145 nan 8.150 nan 0.000 0.445 166 I N -0.567 120.074 120.570 0.118 0.000 2.202 166 I HA -0.237 3.933 4.170 0.000 0.000 0.242 166 I C 3.012 179.135 176.117 0.011 0.000 1.091 166 I CA 0.969 62.278 61.300 0.014 0.000 1.368 166 I CB -0.422 37.532 38.000 -0.077 0.000 1.058 166 I HN 0.369 nan 8.210 nan 0.000 0.410 167 A N 0.896 123.732 122.820 0.027 0.000 1.858 167 A HA -0.192 4.128 4.320 0.000 0.000 0.216 167 A C 2.534 180.134 177.584 0.027 0.000 1.190 167 A CA 2.034 54.081 52.037 0.017 0.000 0.617 167 A CB -0.929 18.084 19.000 0.022 0.000 0.827 167 A HN 0.432 nan 8.150 nan 0.000 0.443 168 A N -0.653 122.202 122.820 0.059 0.000 1.933 168 A HA -0.168 4.152 4.320 0.000 0.000 0.218 168 A C 1.895 179.520 177.584 0.068 0.000 1.175 168 A CA 2.122 54.215 52.037 0.093 0.000 0.628 168 A CB -0.554 18.546 19.000 0.167 0.000 0.814 168 A HN 0.490 nan 8.150 nan 0.000 0.444 169 D N -0.811 119.611 120.400 0.037 0.000 2.149 169 D HA -0.097 4.543 4.640 0.000 0.000 0.201 169 D C 2.189 178.489 176.300 -0.001 0.000 0.972 169 D CA 2.028 56.032 54.000 0.007 0.000 0.835 169 D CB -0.032 40.776 40.800 0.013 0.000 0.966 169 D HN 0.505 nan 8.370 nan 0.000 0.476 170 T N -4.241 110.310 114.554 -0.005 0.000 3.037 170 T HA 0.322 4.672 4.350 0.000 0.000 0.252 170 T C 1.732 176.423 174.700 -0.015 0.000 1.073 170 T CA 0.887 62.978 62.100 -0.015 0.000 1.091 170 T CB 0.576 69.428 68.868 -0.027 0.000 0.935 170 T HN 0.171 nan 8.240 nan 0.000 0.488 171 G N 0.456 109.250 108.800 -0.010 0.000 2.199 171 G HA2 -0.279 3.681 3.960 0.000 0.000 0.254 171 G HA3 -0.279 3.681 3.960 0.000 0.000 0.254 171 G C 0.407 175.288 174.900 -0.031 0.000 0.982 171 G CA -0.082 45.007 45.100 -0.020 0.000 0.632 171 G HN 0.936 nan 8.290 nan 0.000 0.529 172 C N 2.839 122.121 119.300 -0.029 0.000 2.499 172 C HA 0.702 5.163 4.460 0.000 0.000 0.386 172 C C 1.274 176.240 174.990 -0.040 0.000 1.293 172 C CA 0.231 59.228 59.018 -0.035 0.000 1.884 172 C CB -0.340 27.382 27.740 -0.031 0.000 2.509 172 C HN 0.559 nan 8.230 nan 0.000 0.566 173 S N 5.585 121.250 115.700 -0.057 0.000 2.576 173 S HA 0.481 4.951 4.470 0.000 0.000 0.276 173 S C -0.266 174.299 174.600 -0.059 0.000 1.339 173 S CA -0.142 58.015 58.200 -0.072 0.000 1.039 173 S CB 0.454 63.581 63.200 -0.122 0.000 0.902 173 S HN 0.697 nan 8.310 nan 0.000 0.516 174 I N 2.504 123.049 120.570 -0.041 0.000 2.436 174 I HA 0.395 4.565 4.170 0.000 0.000 0.289 174 I C -0.952 175.157 176.117 -0.014 0.000 1.010 174 I CA -0.676 60.616 61.300 -0.014 0.000 1.098 174 I CB 1.763 39.780 38.000 0.028 0.000 1.266 174 I HN 0.233 nan 8.210 nan 0.000 0.434 175 V N 6.979 126.876 119.914 -0.028 0.000 2.487 175 V HA 0.449 4.569 4.120 0.000 0.000 0.298 175 V C -0.553 175.551 176.094 0.017 0.000 1.028 175 V CA -0.608 61.655 62.300 -0.061 0.000 0.860 175 V CB 1.530 33.296 31.823 -0.096 0.000 0.991 175 V HN 0.520 nan 8.190 nan 0.000 0.427 176 F N 4.517 124.479 119.950 0.022 0.000 2.492 176 F HA 0.835 5.362 4.527 -0.000 0.000 0.327 176 F C -0.732 175.105 175.800 0.060 0.000 1.079 176 F CA -1.349 56.648 58.000 -0.006 0.000 0.967 176 F CB 0.959 39.932 39.000 -0.044 0.000 1.169 176 F HN 0.204 nan 8.300 nan 0.000 0.472 177 L N 2.722 124.093 121.223 0.247 0.000 2.357 177 L HA 0.464 4.804 4.340 0.000 0.000 0.273 177 L C -0.983 176.060 176.870 0.289 0.000 1.080 177 L CA -0.754 54.184 54.840 0.163 0.000 0.803 177 L CB 1.313 43.416 42.059 0.073 0.000 1.174 177 L HN 0.811 nan 8.230 nan 0.000 0.443 178 H N 1.174 120.302 119.070 0.097 0.000 2.759 178 H HA 0.357 4.913 4.556 0.000 0.000 0.354 178 H C -0.874 174.478 175.328 0.041 0.000 1.074 178 H CA -0.577 55.541 56.048 0.117 0.000 1.226 178 H CB 1.031 30.959 29.762 0.275 0.000 1.648 178 H HN 0.404 nan 8.280 nan 0.000 0.529 179 H N 3.613 122.458 119.070 -0.374 0.000 2.864 179 H HA 0.478 5.034 4.556 0.000 0.000 0.281 179 H C -0.013 175.035 175.328 -0.467 0.000 1.093 179 H CA 0.424 56.301 56.048 -0.285 0.000 1.453 179 H CB 0.304 29.975 29.762 -0.151 0.000 1.462 179 H HN 0.714 nan 8.280 nan 0.000 0.480 202 L N 2.186 123.385 121.223 -0.039 0.000 2.592 202 L HA 0.335 4.675 4.340 0.000 0.000 0.227 202 L C 1.976 178.857 176.870 0.019 0.000 1.127 202 L CA 1.741 56.560 54.840 -0.035 0.000 0.884 202 L CB 0.617 42.603 42.059 -0.121 0.000 1.065 202 L HN 0.778 nan 8.230 nan 0.000 0.457 203 V N -0.486 119.431 119.914 0.005 0.000 2.302 203 V HA -0.181 3.939 4.120 0.000 0.000 0.243 203 V C 1.947 178.047 176.094 0.010 0.000 1.036 203 V CA 1.769 64.073 62.300 0.008 0.000 1.020 203 V CB 0.012 31.834 31.823 -0.002 0.000 0.657 203 V HN 0.366 nan 8.190 nan 0.000 0.453 204 D N 0.626 121.030 120.400 0.007 0.000 2.126 204 D HA -0.199 4.441 4.640 0.000 0.000 0.190 204 D C 2.015 178.326 176.300 0.019 0.000 1.001 204 D CA 1.829 55.833 54.000 0.007 0.000 0.841 204 D CB -0.677 40.126 40.800 0.004 0.000 0.949 204 D HN 0.520 nan 8.370 nan 0.000 0.446 205 N N 0.515 119.231 118.700 0.027 0.000 2.020 205 N HA -0.143 4.597 4.740 0.000 0.000 0.199 205 N C 0.640 176.186 175.510 0.061 0.000 1.059 205 N CA 0.691 53.766 53.050 0.041 0.000 0.877 205 N CB -0.491 38.024 38.487 0.047 0.000 1.078 205 N HN 0.157 nan 8.380 nan 0.000 0.452 206 I N 2.783 123.407 120.570 0.090 0.000 2.906 206 I HA -0.159 4.011 4.170 0.000 0.000 0.302 206 I C 1.675 177.841 176.117 0.080 0.000 1.220 206 I CA 0.703 62.069 61.300 0.109 0.000 1.441 206 I CB 0.062 38.136 38.000 0.124 0.000 1.336 206 I HN 0.236 nan 8.210 nan 0.000 0.565 207 R N 4.144 124.711 120.500 0.112 0.000 2.210 207 R HA -0.011 4.329 4.340 0.000 0.000 0.203 207 R C 0.005 176.398 176.300 0.155 0.000 1.010 207 R CA 0.407 56.569 56.100 0.104 0.000 1.008 207 R CB 0.037 30.412 30.300 0.124 0.000 0.923 207 R HN 0.710 nan 8.270 nan 0.000 0.469 208 W N 1.978 123.269 121.300 -0.015 0.000 2.600 208 W HA 0.312 4.972 4.660 0.000 0.000 0.325 208 W C -0.993 175.484 176.519 -0.070 0.000 1.034 208 W CA -0.596 56.730 57.345 -0.032 0.000 1.226 208 W CB 1.202 30.655 29.460 -0.011 0.000 1.379 208 W HN -0.167 nan 8.180 nan 0.000 0.466 209 Q N 4.807 124.255 119.800 -0.587 0.000 2.271 209 Q HA 0.526 4.866 4.340 0.000 0.000 0.268 209 Q C -1.113 174.348 176.000 -0.899 0.000 1.021 209 Q CA -0.490 54.984 55.803 -0.548 0.000 0.802 209 Q CB 1.968 30.559 28.738 -0.246 0.000 1.282 209 Q HN 0.511 nan 8.270 nan 0.000 0.431 210 S N 2.447 117.673 115.700 -0.789 0.000 2.689 210 S HA 0.839 5.309 4.470 0.000 0.000 0.306 210 S C -0.924 173.597 174.600 -0.131 0.000 1.104 210 S CA -0.501 57.334 58.200 -0.608 0.000 0.973 210 S CB 1.175 64.058 63.200 -0.528 0.000 1.121 210 S HN 0.674 nan 8.310 nan 0.000 0.523 211 Y N -1.056 119.141 120.300 -0.171 0.000 2.677 211 Y HA 0.885 5.435 4.550 0.000 0.000 0.334 211 Y C -1.719 174.262 175.900 0.136 0.000 1.154 211 Y CA -1.652 56.436 58.100 -0.020 0.000 1.070 211 Y CB 1.092 39.502 38.460 -0.083 0.000 1.294 211 Y HN 0.766 nan 8.280 nan 0.000 0.475 212 L N 2.526 123.917 121.223 0.279 0.000 2.543 212 L HA 0.730 5.070 4.340 0.000 0.000 0.265 212 L C -1.403 175.616 176.870 0.248 0.000 0.945 212 L CA -0.197 54.778 54.840 0.225 0.000 0.869 212 L CB 2.218 44.388 42.059 0.185 0.000 1.294 212 L HN 0.997 nan 8.230 nan 0.000 0.405 213 S N 1.879 117.714 115.700 0.225 0.000 2.541 213 S HA 0.730 5.200 4.470 0.000 0.000 0.280 213 S C -0.538 174.167 174.600 0.175 0.000 1.112 213 S CA -0.727 57.583 58.200 0.182 0.000 0.925 213 S CB 1.649 64.950 63.200 0.167 0.000 1.067 213 S HN 0.543 nan 8.310 nan 0.000 0.479 214 S N 2.716 118.516 115.700 0.168 0.000 2.562 214 S HA 0.205 4.675 4.470 0.000 0.000 0.281 214 S C 0.337 175.085 174.600 0.248 0.000 1.333 214 S CA -0.470 57.848 58.200 0.197 0.000 1.052 214 S CB 0.139 63.422 63.200 0.139 0.000 0.884 214 S HN 0.820 nan 8.310 nan 0.000 0.506 215 M N 3.635 123.439 119.600 0.341 0.000 2.269 215 M HA 0.058 4.538 4.480 0.000 0.000 0.350 215 M C -0.340 176.092 176.300 0.220 0.000 1.429 215 M CA 0.465 55.981 55.300 0.360 0.000 1.063 215 M CB -0.048 32.750 32.600 0.330 0.000 1.841 215 M HN 0.555 nan 8.290 nan 0.000 0.455 216 T N 3.408 118.082 114.554 0.200 0.000 2.944 216 T HA 0.247 4.597 4.350 0.000 0.000 0.284 216 T C 1.249 176.017 174.700 0.114 0.000 1.010 216 T CA -0.791 61.392 62.100 0.138 0.000 1.025 216 T CB 1.651 70.593 68.868 0.123 0.000 1.079 216 T HN 0.840 nan 8.240 nan 0.000 0.516 217 S N 1.437 117.188 115.700 0.085 0.000 2.406 217 S HA -0.303 4.167 4.470 0.000 0.000 0.242 217 S C 2.386 177.026 174.600 0.066 0.000 1.079 217 S CA 1.794 60.032 58.200 0.065 0.000 1.133 217 S CB -0.873 62.358 63.200 0.051 0.000 1.005 217 S HN 0.844 nan 8.310 nan 0.000 0.443 218 A N 1.739 124.606 122.820 0.078 0.000 1.842 218 A HA -0.249 4.071 4.320 0.000 0.000 0.217 218 A C 2.025 179.677 177.584 0.114 0.000 1.206 218 A CA 2.136 54.222 52.037 0.082 0.000 0.630 218 A CB -1.053 18.001 19.000 0.091 0.000 0.839 218 A HN 0.597 nan 8.150 nan 0.000 0.447 219 E N 0.321 120.637 120.200 0.194 0.000 2.209 219 E HA -0.002 4.348 4.350 0.000 0.000 0.196 219 E C 1.735 178.454 176.600 0.199 0.000 0.993 219 E CA 1.042 57.636 56.400 0.322 0.000 0.819 219 E CB -0.428 29.531 29.700 0.432 0.000 0.745 219 E HN 0.587 nan 8.360 nan 0.000 0.477 220 A N 0.792 123.658 122.820 0.077 0.000 2.263 220 A HA -0.079 4.241 4.320 0.000 0.000 0.205 220 A C 0.460 178.041 177.584 -0.006 0.000 1.226 220 A CA 0.573 52.606 52.037 -0.008 0.000 0.810 220 A CB -0.179 18.834 19.000 0.022 0.000 0.784 220 A HN 0.165 nan 8.150 nan 0.000 0.486 221 E N -1.103 119.108 120.200 0.019 0.000 4.126 221 E HA 0.136 4.486 4.350 0.000 0.000 0.198 221 E C -0.619 175.945 176.600 -0.060 0.000 1.093 221 E CA 0.053 56.441 56.400 -0.021 0.000 1.471 221 E CB 0.336 30.030 29.700 -0.011 0.000 1.190 221 E HN 0.658 nan 8.360 nan 0.000 0.407 222 E N -0.932 119.209 120.200 -0.098 0.000 2.642 222 E HA 0.069 4.419 4.350 0.000 0.000 0.206 222 E C -0.077 176.134 176.600 -0.649 0.000 0.939 222 E CA 0.056 56.248 56.400 -0.348 0.000 1.372 222 E CB 0.534 30.001 29.700 -0.389 0.000 1.334 222 E HN 0.247 nan 8.360 nan 0.000 0.709 223 W N 0.943 122.107 121.300 -0.227 0.000 2.304 223 W HA 0.463 5.123 4.660 0.000 0.000 0.326 223 W C 1.001 177.350 176.519 -0.284 0.000 0.920 223 W CA 0.160 57.332 57.345 -0.288 0.000 1.518 223 W CB 1.346 30.507 29.460 -0.498 0.000 1.112 223 W HN 0.248 nan 8.180 nan 0.000 0.528 224 G N 0.906 109.669 108.800 -0.061 0.000 2.964 224 G HA2 -0.048 3.912 3.960 0.000 0.000 0.229 224 G HA3 -0.048 3.912 3.960 0.000 0.000 0.229 224 G C 0.111 174.942 174.900 -0.115 0.000 1.395 224 G CA 0.997 46.045 45.100 -0.087 0.000 1.060 224 G HN 1.272 nan 8.290 nan 0.000 0.568 225 V N -1.760 118.056 119.914 -0.163 0.000 4.034 225 V HA -0.031 4.089 4.120 0.000 0.000 0.509 225 V C -0.317 175.733 176.094 -0.073 0.000 0.683 225 V CA 0.907 63.103 62.300 -0.173 0.000 1.996 225 V CB -1.408 30.175 31.823 -0.401 0.000 2.378 225 V HN 1.280 nan 8.190 nan 0.000 0.510 226 D N 3.634 124.021 120.400 -0.021 0.000 2.399 226 D HA 0.167 4.807 4.640 0.000 0.000 0.241 226 D C 0.759 177.080 176.300 0.036 0.000 1.133 226 D CA 0.460 54.465 54.000 0.007 0.000 0.890 226 D CB 1.190 42.001 40.800 0.019 0.000 1.201 226 D HN 0.973 nan 8.370 nan 0.000 0.432 227 D N 0.213 120.634 120.400 0.035 0.000 2.629 227 D HA -0.097 4.543 4.640 0.000 0.000 0.259 227 D C 0.522 176.868 176.300 0.077 0.000 1.305 227 D CA 0.478 54.510 54.000 0.053 0.000 0.937 227 D CB -0.127 40.698 40.800 0.041 0.000 1.055 227 D HN 0.421 nan 8.370 nan 0.000 0.471 228 D N -2.769 117.694 120.400 0.106 0.000 2.453 228 D HA -0.029 4.611 4.640 0.000 0.000 0.256 228 D C 1.109 177.550 176.300 0.234 0.000 1.152 228 D CA -0.158 53.921 54.000 0.132 0.000 0.818 228 D CB 0.046 40.910 40.800 0.107 0.000 1.259 228 D HN -0.039 nan 8.370 nan 0.000 0.531 229 Q N 0.448 120.411 119.800 0.271 0.000 2.247 229 Q HA 0.187 4.527 4.340 0.000 0.000 0.211 229 Q C 1.671 178.024 176.000 0.590 0.000 0.861 229 Q CA 0.034 56.131 55.803 0.491 0.000 0.949 229 Q CB 0.675 29.602 28.738 0.314 0.000 1.115 229 Q HN 0.557 nan 8.270 nan 0.000 0.507 230 R N 0.930 121.634 120.500 0.341 0.000 2.120 230 R HA -0.106 4.234 4.340 0.000 0.000 0.234 230 R C 1.900 178.410 176.300 0.350 0.000 1.123 230 R CA 1.313 57.603 56.100 0.316 0.000 0.975 230 R CB -0.647 29.751 30.300 0.164 0.000 0.866 230 R HN 0.111 nan 8.270 nan 0.000 0.446 231 R N 0.354 120.962 120.500 0.180 0.000 2.303 231 R HA -0.065 4.275 4.340 0.000 0.000 0.225 231 R C 0.691 176.909 176.300 -0.137 0.000 1.114 231 R CA 1.269 57.352 56.100 -0.028 0.000 1.007 231 R CB -0.444 29.732 30.300 -0.207 0.000 0.861 231 R HN 0.262 nan 8.270 nan 0.000 0.471 232 F N -0.070 119.941 119.950 0.102 0.000 2.765 232 F HA 0.333 4.860 4.527 0.000 0.000 0.302 232 F C -0.086 175.440 175.800 -0.458 0.000 1.111 232 F CA -0.300 57.599 58.000 -0.168 0.000 1.359 232 F CB 0.307 39.127 39.000 -0.300 0.000 1.097 232 F HN -0.154 nan 8.300 nan 0.000 0.577 233 F N -0.396 119.707 119.950 0.255 0.000 2.563 233 F HA 0.653 5.180 4.527 0.000 0.000 0.316 233 F C -0.289 175.714 175.800 0.338 0.000 1.076 233 F CA -1.928 56.245 58.000 0.288 0.000 0.921 233 F CB 1.882 40.996 39.000 0.189 0.000 1.209 233 F HN -0.364 nan 8.300 nan 0.000 0.462 234 V N 0.067 120.324 119.914 0.572 0.000 2.932 234 V HA 0.727 4.847 4.120 0.000 0.000 0.307 234 V C -1.074 175.137 176.094 0.196 0.000 1.147 234 V CA -1.291 61.237 62.300 0.381 0.000 0.951 234 V CB 1.855 33.833 31.823 0.259 0.000 1.031 234 V HN 0.851 nan 8.190 nan 0.000 0.426 235 R N 3.078 123.451 120.500 -0.210 0.000 2.540 235 R HA 0.822 5.162 4.340 0.000 0.000 0.287 235 R C -1.277 174.876 176.300 -0.244 0.000 0.980 235 R CA -0.458 55.229 56.100 -0.689 0.000 0.966 235 R CB 2.001 31.414 30.300 -1.478 0.000 1.106 235 R HN 0.741 nan 8.270 nan 0.000 0.480 236 F N 0.439 120.108 119.950 -0.468 0.000 2.631 236 F HA 0.826 5.354 4.527 0.000 0.000 0.350 236 F C -0.306 175.105 175.800 -0.648 0.000 1.080 236 F CA -0.339 57.409 58.000 -0.421 0.000 1.026 236 F CB 2.281 41.311 39.000 0.050 0.000 1.347 236 F HN 0.898 nan 8.300 nan 0.000 0.501 237 G N 0.630 108.229 108.800 -2.001 0.000 2.358 237 G HA2 0.389 4.349 3.960 0.000 0.000 0.303 237 G HA3 0.389 4.349 3.960 0.000 0.000 0.303 237 G C -2.558 171.636 174.900 -1.177 0.000 1.537 237 G CA -0.747 43.559 45.100 -1.323 0.000 0.928 237 G HN 0.667 nan 8.290 nan 0.000 0.656 238 V N 1.327 120.894 119.914 -0.579 0.000 2.368 238 V HA 0.482 4.602 4.120 0.000 0.000 0.266 238 V C 1.281 177.241 176.094 -0.224 0.000 1.045 238 V CA 0.669 62.650 62.300 -0.532 0.000 0.899 238 V CB 1.156 32.721 31.823 -0.431 0.000 1.006 238 V HN 0.942 nan 8.190 nan 0.000 0.470 239 S N 4.067 119.671 115.700 -0.160 0.000 2.548 239 S HA 0.208 4.678 4.470 0.000 0.000 0.215 239 S C 0.489 174.991 174.600 -0.163 0.000 0.976 239 S CA 0.118 58.278 58.200 -0.067 0.000 0.908 239 S CB -0.152 63.028 63.200 -0.033 0.000 0.781 239 S HN 0.755 nan 8.310 nan 0.000 0.519 240 K N 0.211 120.452 120.400 -0.265 0.000 2.592 240 K HA 0.552 4.872 4.320 0.000 0.000 0.265 240 K C -1.498 174.942 176.600 -0.266 0.000 1.006 240 K CA -0.251 55.907 56.287 -0.215 0.000 0.907 240 K CB 1.059 33.460 32.500 -0.164 0.000 1.309 240 K HN 0.132 nan 8.250 nan 0.000 0.452 241 A N 2.632 125.360 122.820 -0.153 0.000 2.567 241 A HA 0.588 4.908 4.320 0.000 0.000 0.289 241 A C -0.846 176.681 177.584 -0.094 0.000 1.177 241 A CA -0.626 51.378 52.037 -0.054 0.000 0.694 241 A CB 1.438 20.445 19.000 0.011 0.000 1.292 241 A HN 0.751 nan 8.150 nan 0.000 0.425 242 N N -1.977 116.622 118.700 -0.169 0.000 2.324 242 N HA 0.190 4.930 4.740 0.000 0.000 0.235 242 N C -1.012 174.161 175.510 -0.563 0.000 1.162 242 N CA 0.821 53.567 53.050 -0.507 0.000 0.834 242 N CB 0.520 38.433 38.487 -0.957 0.000 1.354 242 N HN 0.624 nan 8.380 nan 0.000 0.471 243 Y N 0.286 120.696 120.300 0.182 0.000 2.598 243 Y HA 0.635 5.185 4.550 0.000 0.000 0.340 243 Y C 1.050 177.085 175.900 0.224 0.000 1.038 243 Y CA -0.761 57.472 58.100 0.222 0.000 1.100 243 Y CB 1.299 39.927 38.460 0.281 0.000 1.281 243 Y HN 0.129 nan 8.280 nan 0.000 0.488 244 G N 0.083 109.097 108.800 0.357 0.000 2.746 244 G HA2 0.260 4.220 3.960 0.000 0.000 0.685 244 G HA3 0.260 4.220 3.960 0.000 0.000 0.685 244 G C -0.731 174.202 174.900 0.055 0.000 1.350 244 G CA -0.749 44.409 45.100 0.097 0.000 0.837 244 G HN 1.138 nan 8.290 nan 0.000 0.564 245 A N 0.903 123.728 122.820 0.008 0.000 2.407 245 A HA 0.729 5.049 4.320 0.000 0.000 0.248 245 A C -1.488 176.117 177.584 0.035 0.000 1.082 245 A CA -0.461 51.590 52.037 0.023 0.000 0.785 245 A CB -0.102 18.907 19.000 0.014 0.000 1.020 245 A HN 0.723 nan 8.150 nan 0.000 0.489 246 P HA 0.071 nan 4.420 nan 0.000 0.263 246 P C -0.800 176.532 177.300 0.053 0.000 1.195 246 P CA 0.498 63.620 63.100 0.037 0.000 0.762 246 P CB 0.027 31.730 31.700 0.007 0.000 0.799 247 F N 3.922 123.834 119.950 -0.064 0.000 2.424 247 F HA 0.479 5.006 4.527 -0.000 0.000 0.356 247 F C 0.330 176.070 175.800 -0.099 0.000 1.110 247 F CA -0.714 57.243 58.000 -0.072 0.000 1.161 247 F CB 0.445 39.399 39.000 -0.078 0.000 1.115 247 F HN 0.325 nan 8.300 nan 0.000 0.507 248 A N 5.063 127.510 122.820 -0.622 0.000 2.440 248 A HA 0.200 4.520 4.320 0.000 0.000 0.251 248 A C -0.055 177.216 177.584 -0.521 0.000 1.089 248 A CA -0.604 51.161 52.037 -0.453 0.000 0.779 248 A CB -0.066 18.718 19.000 -0.360 0.000 1.022 248 A HN 0.776 nan 8.150 nan 0.000 0.492 249 D N 0.627 120.857 120.400 -0.283 0.000 2.390 249 D HA 0.352 4.992 4.640 0.000 0.000 0.236 249 D C 0.439 176.503 176.300 -0.394 0.000 1.189 249 D CA 0.970 54.784 54.000 -0.309 0.000 0.887 249 D CB 0.348 40.999 40.800 -0.248 0.000 1.198 249 D HN 0.530 nan 8.370 nan 0.000 0.444 250 R N 0.032 120.238 120.500 -0.491 0.000 2.740 250 R HA 0.456 4.796 4.340 0.000 0.000 0.273 250 R C -1.144 174.664 176.300 -0.820 0.000 0.998 250 R CA -0.858 54.902 56.100 -0.567 0.000 0.900 250 R CB 1.583 31.563 30.300 -0.532 0.000 1.223 250 R HN 0.397 nan 8.270 nan 0.000 0.466 251 W N 1.632 122.606 121.300 -0.544 0.000 2.606 251 W HA 0.528 5.188 4.660 0.000 0.000 0.332 251 W C -0.694 175.567 176.519 -0.430 0.000 1.052 251 W CA -0.275 56.836 57.345 -0.390 0.000 1.223 251 W CB 1.164 30.444 29.460 -0.301 0.000 1.383 251 W HN 0.325 nan 8.180 nan 0.000 0.524 252 F N 1.831 121.990 119.950 0.348 0.000 2.565 252 F HA 0.503 5.030 4.527 0.000 0.000 0.313 252 F C 0.216 176.114 175.800 0.164 0.000 1.091 252 F CA -1.429 56.688 58.000 0.195 0.000 0.915 252 F CB 1.935 40.973 39.000 0.064 0.000 1.208 252 F HN 0.101 nan 8.300 nan 0.000 0.453 253 R N 1.790 122.449 120.500 0.265 0.000 2.428 253 R HA 0.449 4.789 4.340 0.000 0.000 0.294 253 R C -0.494 175.882 176.300 0.126 0.000 1.000 253 R CA -0.803 55.237 56.100 -0.100 0.000 0.960 253 R CB 1.160 31.367 30.300 -0.154 0.000 1.076 253 R HN 0.716 nan 8.270 nan 0.000 0.475 254 R N 3.958 124.484 120.500 0.043 0.000 2.296 254 R HA 0.154 4.494 4.340 0.000 0.000 0.327 254 R C -0.434 176.016 176.300 0.249 0.000 1.137 254 R CA -0.271 55.907 56.100 0.131 0.000 1.020 254 R CB 0.066 30.398 30.300 0.052 0.000 1.110 254 R HN 0.733 nan 8.270 nan 0.000 0.499 255 H N 1.123 120.205 119.070 0.020 0.000 2.548 255 H HA 0.043 4.599 4.556 0.000 0.000 0.366 255 H C -0.117 175.264 175.328 0.087 0.000 1.433 255 H CA -0.869 55.219 56.048 0.065 0.000 1.443 255 H CB 0.739 30.544 29.762 0.071 0.000 1.594 255 H HN 0.500 nan 8.280 nan 0.000 0.608 256 D N -0.094 120.451 120.400 0.242 0.000 2.506 256 D HA -0.029 4.611 4.640 0.000 0.000 0.234 256 D C 1.351 177.742 176.300 0.152 0.000 1.143 256 D CA 1.487 55.589 54.000 0.169 0.000 0.871 256 D CB 0.761 41.646 40.800 0.142 0.000 1.190 256 D HN 0.887 nan 8.370 nan 0.000 0.459 257 G N 1.431 110.301 108.800 0.117 0.000 2.245 257 G HA2 -0.284 3.676 3.960 0.000 0.000 0.264 257 G HA3 -0.284 3.676 3.960 0.000 0.000 0.264 257 G C 1.054 175.993 174.900 0.065 0.000 0.985 257 G CA 0.492 45.654 45.100 0.102 0.000 0.625 257 G HN 1.360 nan 8.290 nan 0.000 0.536 258 G N -2.102 106.733 108.800 0.059 0.000 2.176 258 G HA2 -0.000 3.960 3.960 0.000 0.000 0.232 258 G HA3 -0.000 3.960 3.960 0.000 0.000 0.232 258 G C 0.568 175.445 174.900 -0.038 0.000 0.986 258 G CA 0.511 45.621 45.100 0.016 0.000 0.643 258 G HN 1.684 nan 8.290 nan 0.000 0.522 259 V N 2.087 121.967 119.914 -0.057 0.000 2.644 259 V HA 0.255 4.375 4.120 0.000 0.000 0.305 259 V C 1.152 177.067 176.094 -0.298 0.000 1.053 259 V CA 0.576 62.741 62.300 -0.225 0.000 1.186 259 V CB 0.966 32.581 31.823 -0.347 0.000 0.895 259 V HN 0.357 nan 8.190 nan 0.000 0.490 260 L N 6.586 127.585 121.223 -0.375 0.000 2.295 260 L HA 0.587 4.927 4.340 0.000 0.000 0.285 260 L C 0.154 176.751 176.870 -0.456 0.000 1.035 260 L CA -0.348 54.269 54.840 -0.372 0.000 0.806 260 L CB 1.034 42.795 42.059 -0.496 0.000 1.214 260 L HN 0.612 nan 8.230 nan 0.000 0.426 261 K N 3.032 123.275 120.400 -0.261 0.000 2.443 261 K HA 0.410 4.730 4.320 0.000 0.000 0.251 261 K C -2.090 174.693 176.600 0.305 0.000 0.972 261 K CA -1.760 54.460 56.287 -0.112 0.000 0.833 261 K CB 2.415 34.745 32.500 -0.283 0.000 1.317 261 K HN 0.067 nan 8.250 nan 0.000 0.441 262 P HA -0.335 nan 4.420 nan 0.000 0.207 262 P C -0.089 177.389 177.300 0.296 0.000 1.115 262 P CA 2.090 65.408 63.100 0.364 0.000 0.956 262 P CB 0.038 31.871 31.700 0.221 0.000 0.774 263 A N 0.000 122.967 122.820 0.245 0.000 2.254 263 A HA 0.000 4.320 4.320 0.000 0.000 0.244 263 A CA 0.000 52.186 52.037 0.248 0.000 0.836 263 A CB 0.000 19.168 19.000 0.279 0.000 0.831 263 A HN 0.000 nan 8.150 nan 0.000 0.486