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 1y0c_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLSPADKTNV KAAWGKVGAH AGEYGAEALE RMFLSFPTTK TYFPHFDLSH DATA SEQUENCE GSAQVKGHGK KVADALTNAV AHVDDMPNAL SALSDLHAHK LRVDPVNFKL DATA SEQUENCE LSHCLLVTLA AHLPAEFTPA VHASLDKFLA SVSTVLTSKF R 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 0.000 176.311 176.300 0.019 0.000 1.140 1 M CA 0.000 55.304 55.300 0.007 0.000 0.988 1 M CB 0.000 32.602 32.600 0.003 0.000 1.302 2 L N 3.589 124.831 121.223 0.032 0.000 2.319 2 L HA 0.638 4.977 4.340 -0.002 0.000 0.280 2 L C 1.193 178.079 176.870 0.027 0.000 1.099 2 L CA -0.537 54.329 54.840 0.043 0.000 0.828 2 L CB 1.359 43.463 42.059 0.074 0.000 1.150 2 L HN 1.110 nan 8.230 nan 0.000 0.442 3 S N 3.037 118.748 115.700 0.020 0.000 2.669 3 S HA 0.370 4.839 4.470 -0.002 0.000 0.270 3 S C -1.907 172.698 174.600 0.008 0.000 1.225 3 S CA -1.224 56.983 58.200 0.011 0.000 0.991 3 S CB 1.438 64.642 63.200 0.006 0.000 0.987 3 S HN 0.366 nan 8.310 nan 0.000 0.552 4 P HA -0.118 nan 4.420 nan 0.000 0.215 4 P C 1.661 178.959 177.300 -0.003 0.000 1.157 4 P CA 2.211 65.311 63.100 0.000 0.000 0.874 4 P CB -0.284 31.415 31.700 -0.000 0.000 0.790 5 A N -0.077 122.741 122.820 -0.003 0.000 1.873 5 A HA -0.274 4.045 4.320 -0.002 0.000 0.218 5 A C 2.090 179.669 177.584 -0.008 0.000 1.193 5 A CA 2.358 54.391 52.037 -0.006 0.000 0.629 5 A CB -1.607 17.389 19.000 -0.006 0.000 0.826 5 A HN 0.112 nan 8.150 nan 0.000 0.447 6 D N -0.226 120.173 120.400 -0.002 0.000 2.116 6 D HA -0.166 4.473 4.640 -0.002 0.000 0.193 6 D C 1.962 178.251 176.300 -0.018 0.000 0.998 6 D CA 1.701 55.703 54.000 0.003 0.000 0.836 6 D CB -0.321 40.494 40.800 0.025 0.000 0.951 6 D HN 0.554 nan 8.370 nan 0.000 0.449 7 K N -0.059 120.332 120.400 -0.016 0.000 2.057 7 K HA -0.077 4.242 4.320 -0.002 0.000 0.207 7 K C 2.216 178.788 176.600 -0.047 0.000 1.049 7 K CA 1.250 57.515 56.287 -0.037 0.000 0.931 7 K CB -0.229 32.261 32.500 -0.016 0.000 0.714 7 K HN 0.068 nan 8.250 nan 0.000 0.440 8 T N 1.183 115.721 114.554 -0.027 0.000 2.777 8 T HA -0.091 4.258 4.350 -0.002 0.000 0.266 8 T C 1.508 176.195 174.700 -0.022 0.000 1.040 8 T CA 1.412 63.499 62.100 -0.022 0.000 1.141 8 T CB -0.331 68.530 68.868 -0.013 0.000 0.868 8 T HN 0.337 nan 8.240 nan 0.000 0.444 9 N N 0.539 119.225 118.700 -0.023 0.000 2.084 9 N HA -0.093 4.646 4.740 -0.002 0.000 0.190 9 N C 1.861 177.357 175.510 -0.023 0.000 1.030 9 N CA 0.972 54.012 53.050 -0.017 0.000 0.849 9 N CB -0.238 38.240 38.487 -0.015 0.000 1.012 9 N HN 0.110 nan 8.380 nan 0.000 0.423 10 V N 1.864 121.732 119.914 -0.076 0.000 2.343 10 V HA -0.206 3.913 4.120 -0.002 0.000 0.247 10 V C 2.089 178.122 176.094 -0.102 0.000 1.051 10 V CA 1.567 63.765 62.300 -0.170 0.000 1.036 10 V CB -0.371 31.196 31.823 -0.428 0.000 0.654 10 V HN 0.291 nan 8.190 nan 0.000 0.451 11 K N 0.218 120.571 120.400 -0.078 0.000 2.097 11 K HA -0.086 4.233 4.320 -0.002 0.000 0.205 11 K C 2.308 178.933 176.600 0.042 0.000 1.050 11 K CA 1.400 57.681 56.287 -0.011 0.000 0.938 11 K CB -0.381 32.104 32.500 -0.026 0.000 0.718 11 K HN 0.472 nan 8.250 nan 0.000 0.442 12 A N 1.921 124.755 122.820 0.023 0.000 1.845 12 A HA -0.111 4.208 4.320 -0.002 0.000 0.215 12 A C 2.468 180.082 177.584 0.051 0.000 1.195 12 A CA 1.959 54.014 52.037 0.030 0.000 0.616 12 A CB -0.813 18.197 19.000 0.016 0.000 0.832 12 A HN 0.312 nan 8.150 nan 0.000 0.443 13 A N -1.713 121.150 122.820 0.072 0.000 1.877 13 A HA -0.196 4.123 4.320 -0.002 0.000 0.216 13 A C 2.164 179.817 177.584 0.116 0.000 1.186 13 A CA 1.416 53.515 52.037 0.104 0.000 0.620 13 A CB -0.955 18.131 19.000 0.143 0.000 0.822 13 A HN 0.828 nan 8.150 nan 0.000 0.443 14 W N 0.831 122.119 121.300 -0.019 0.000 2.374 14 W HA -0.135 4.524 4.660 -0.001 0.000 0.288 14 W C 2.101 178.618 176.519 -0.004 0.000 1.218 14 W CA 1.485 58.821 57.345 -0.014 0.000 1.245 14 W CB -0.466 28.950 29.460 -0.074 0.000 1.126 14 W HN 0.402 nan 8.180 nan 0.000 0.545 15 G N 1.144 109.992 108.800 0.079 0.000 2.476 15 G HA2 -0.311 3.648 3.960 -0.002 0.000 0.218 15 G HA3 -0.311 3.648 3.960 -0.002 0.000 0.218 15 G C 1.588 176.453 174.900 -0.058 0.000 1.164 15 G CA 1.025 46.135 45.100 0.016 0.000 0.768 15 G HN 0.065 nan 8.290 nan 0.000 0.560 16 K N 0.362 120.730 120.400 -0.052 0.000 2.097 16 K HA 0.028 4.347 4.320 -0.002 0.000 0.205 16 K C 2.655 179.188 176.600 -0.112 0.000 1.050 16 K CA 0.632 56.889 56.287 -0.051 0.000 0.938 16 K CB -0.965 31.532 32.500 -0.007 0.000 0.718 16 K HN 0.298 nan 8.250 nan 0.000 0.442 17 V N 0.791 120.557 119.914 -0.246 0.000 2.282 17 V HA -0.250 3.869 4.120 -0.002 0.000 0.249 17 V C 1.905 177.771 176.094 -0.380 0.000 1.057 17 V CA 1.901 63.957 62.300 -0.408 0.000 1.032 17 V CB -1.410 29.858 31.823 -0.925 0.000 0.645 17 V HN 0.577 nan 8.190 nan 0.000 0.447 18 G N 0.190 108.778 108.800 -0.353 0.000 2.672 18 G HA2 -0.363 3.596 3.960 -0.002 0.000 0.324 18 G HA3 -0.363 3.596 3.960 -0.002 0.000 0.324 18 G C 1.054 175.796 174.900 -0.263 0.000 1.286 18 G CA 0.857 45.826 45.100 -0.217 0.000 1.004 18 G HN 1.302 nan 8.290 nan 0.000 0.548 19 A N -0.836 121.838 122.820 -0.243 0.000 2.239 19 A HA 0.214 4.533 4.320 -0.002 0.000 0.209 19 A C 1.692 178.939 177.584 -0.563 0.000 1.171 19 A CA 1.837 53.672 52.037 -0.338 0.000 0.768 19 A CB -0.445 18.364 19.000 -0.318 0.000 0.790 19 A HN 0.699 nan 8.150 nan 0.000 0.478 20 H N -1.487 117.276 119.070 -0.513 0.000 2.592 20 H HA 0.242 4.797 4.556 -0.002 0.000 0.265 20 H C 2.368 177.111 175.328 -0.974 0.000 0.955 20 H CA 0.646 56.195 56.048 -0.832 0.000 1.175 20 H CB 0.060 29.020 29.762 -1.336 0.000 1.433 20 H HN 0.539 nan 8.280 nan 0.000 0.537 21 A N 1.281 123.733 122.820 -0.614 0.000 1.940 21 A HA -0.234 4.085 4.320 -0.002 0.000 0.221 21 A C 2.710 180.199 177.584 -0.159 0.000 1.190 21 A CA 1.998 53.805 52.037 -0.384 0.000 0.647 21 A CB -1.261 17.628 19.000 -0.186 0.000 0.821 21 A HN 0.469 nan 8.150 nan 0.000 0.457 22 G N -0.158 108.549 108.800 -0.154 0.000 2.480 22 G HA2 -0.311 3.648 3.960 -0.002 0.000 0.216 22 G HA3 -0.311 3.648 3.960 -0.002 0.000 0.216 22 G C 1.501 176.371 174.900 -0.050 0.000 1.200 22 G CA 1.307 46.364 45.100 -0.072 0.000 0.782 22 G HN 0.818 nan 8.290 nan 0.000 0.554 23 E N -0.407 119.737 120.200 -0.093 0.000 2.110 23 E HA -0.159 4.190 4.350 -0.002 0.000 0.193 23 E C 2.115 178.792 176.600 0.129 0.000 0.988 23 E CA 0.828 57.233 56.400 0.009 0.000 0.804 23 E CB -0.568 29.152 29.700 0.033 0.000 0.745 23 E HN 0.729 nan 8.360 nan 0.000 0.458 24 Y N 0.525 120.752 120.300 -0.121 0.000 2.314 24 Y HA -0.021 4.527 4.550 -0.002 0.000 0.293 24 Y C 2.696 178.567 175.900 -0.048 0.000 1.129 24 Y CA 0.102 58.114 58.100 -0.147 0.000 1.201 24 Y CB -0.125 38.189 38.460 -0.243 0.000 0.999 24 Y HN 0.237 nan 8.280 nan 0.000 0.541 25 G N 0.306 109.188 108.800 0.137 0.000 2.404 25 G HA2 -0.246 3.713 3.960 -0.002 0.000 0.215 25 G HA3 -0.246 3.713 3.960 -0.002 0.000 0.215 25 G C 1.864 176.790 174.900 0.043 0.000 1.174 25 G CA 0.932 46.088 45.100 0.093 0.000 0.780 25 G HN 0.423 nan 8.290 nan 0.000 0.537 26 A N 0.667 123.512 122.820 0.042 0.000 1.908 26 A HA -0.074 4.245 4.320 -0.002 0.000 0.218 26 A C 2.158 179.752 177.584 0.015 0.000 1.181 26 A CA 2.101 54.157 52.037 0.032 0.000 0.627 26 A CB -0.523 18.494 19.000 0.029 0.000 0.818 26 A HN 0.483 nan 8.150 nan 0.000 0.445 27 E N -0.237 119.985 120.200 0.035 0.000 2.077 27 E HA -0.143 4.206 4.350 -0.002 0.000 0.193 27 E C 2.158 178.749 176.600 -0.015 0.000 0.989 27 E CA 1.034 57.450 56.400 0.027 0.000 0.800 27 E CB -0.257 29.481 29.700 0.063 0.000 0.746 27 E HN 0.544 nan 8.360 nan 0.000 0.452 28 A N 0.944 123.755 122.820 -0.016 0.000 1.933 28 A HA -0.157 4.162 4.320 -0.002 0.000 0.218 28 A C 2.175 179.678 177.584 -0.134 0.000 1.175 28 A CA 1.076 53.083 52.037 -0.050 0.000 0.628 28 A CB -0.567 18.427 19.000 -0.009 0.000 0.814 28 A HN 0.290 nan 8.150 nan 0.000 0.444 29 L N -1.127 119.987 121.223 -0.182 0.000 2.027 29 L HA -0.193 4.146 4.340 -0.002 0.000 0.206 29 L C 2.675 179.208 176.870 -0.562 0.000 1.074 29 L CA 1.877 56.443 54.840 -0.456 0.000 0.745 29 L CB -0.548 41.329 42.059 -0.303 0.000 0.898 29 L HN 0.573 nan 8.230 nan 0.000 0.433 30 E N 0.375 120.469 120.200 -0.176 0.000 2.058 30 E HA -0.243 4.106 4.350 -0.002 0.000 0.194 30 E C 2.365 178.955 176.600 -0.017 0.000 0.997 30 E CA 1.234 57.641 56.400 0.011 0.000 0.801 30 E CB 0.087 29.825 29.700 0.064 0.000 0.746 30 E HN 0.303 nan 8.360 nan 0.000 0.450 31 R N -0.032 120.434 120.500 -0.057 0.000 2.091 31 R HA -0.168 4.171 4.340 -0.002 0.000 0.238 31 R C 2.558 178.827 176.300 -0.051 0.000 1.136 31 R CA 1.758 57.828 56.100 -0.050 0.000 0.959 31 R CB -0.407 29.858 30.300 -0.059 0.000 0.856 31 R HN 0.371 nan 8.270 nan 0.000 0.437 32 M N 0.098 119.640 119.600 -0.097 0.000 2.086 32 M HA -0.166 4.313 4.480 -0.002 0.000 0.261 32 M C 1.442 177.782 176.300 0.068 0.000 1.067 32 M CA 1.754 57.053 55.300 -0.002 0.000 1.116 32 M CB -0.025 32.458 32.600 -0.195 0.000 1.348 32 M HN 0.002 nan 8.290 nan 0.000 0.407 33 F N 0.749 120.744 119.950 0.074 0.000 2.134 33 F HA -0.163 4.363 4.527 -0.001 0.000 0.299 33 F C 2.109 177.927 175.800 0.031 0.000 1.097 33 F CA 1.253 59.285 58.000 0.053 0.000 1.264 33 F CB -1.212 37.794 39.000 0.009 0.000 1.001 33 F HN 0.152 nan 8.300 nan 0.000 0.479 34 L N -1.231 120.085 121.223 0.155 0.000 2.109 34 L HA -0.142 4.197 4.340 -0.002 0.000 0.207 34 L C 2.289 179.128 176.870 -0.051 0.000 1.086 34 L CA 1.301 56.173 54.840 0.053 0.000 0.760 34 L CB -0.789 41.288 42.059 0.030 0.000 0.910 34 L HN 0.030 nan 8.230 nan 0.000 0.437 35 S N -0.885 114.707 115.700 -0.181 0.000 2.425 35 S HA 0.087 4.556 4.470 -0.002 0.000 0.225 35 S C 0.445 174.672 174.600 -0.623 0.000 1.024 35 S CA 0.598 58.498 58.200 -0.500 0.000 0.951 35 S CB 0.061 62.784 63.200 -0.794 0.000 0.796 35 S HN 0.223 nan 8.310 nan 0.000 0.498 36 F N 0.857 120.866 119.950 0.098 0.000 2.660 36 F HA 0.392 4.918 4.527 -0.001 0.000 0.352 36 F C -2.459 173.433 175.800 0.153 0.000 1.257 36 F CA -2.114 55.950 58.000 0.107 0.000 1.200 36 F CB 1.320 40.379 39.000 0.097 0.000 1.473 36 F HN -0.061 nan 8.300 nan 0.000 0.561 37 P HA -0.146 nan 4.420 nan 0.000 0.222 37 P C 1.770 179.194 177.300 0.206 0.000 1.147 37 P CA 1.395 64.620 63.100 0.208 0.000 0.790 37 P CB -0.077 31.695 31.700 0.121 0.000 0.780 38 T N -3.910 110.773 114.554 0.215 0.000 2.962 38 T HA -0.133 4.216 4.350 -0.002 0.000 0.270 38 T C 1.684 176.527 174.700 0.238 0.000 1.088 38 T CA 1.731 63.935 62.100 0.174 0.000 1.127 38 T CB -1.704 67.256 68.868 0.153 0.000 0.883 38 T HN 0.219 nan 8.240 nan 0.000 0.493 39 T N 0.170 114.936 114.554 0.352 0.000 2.962 39 T HA 0.023 4.372 4.350 -0.002 0.000 0.270 39 T C 1.793 176.862 174.700 0.615 0.000 1.088 39 T CA 0.628 63.031 62.100 0.505 0.000 1.127 39 T CB -0.448 68.698 68.868 0.464 0.000 0.883 39 T HN 0.457 nan 8.240 nan 0.000 0.493 40 K N 1.322 121.954 120.400 0.388 0.000 2.283 40 K HA -0.053 4.266 4.320 -0.002 0.000 0.202 40 K C 2.656 179.316 176.600 0.100 0.000 1.048 40 K CA 1.540 57.919 56.287 0.153 0.000 0.948 40 K CB -0.535 31.946 32.500 -0.033 0.000 0.742 40 K HN 0.688 nan 8.250 nan 0.000 0.458 41 T N -1.466 113.094 114.554 0.011 0.000 2.946 41 T HA -0.170 4.179 4.350 -0.002 0.000 0.271 41 T C 1.497 175.988 174.700 -0.347 0.000 1.104 41 T CA 0.975 62.957 62.100 -0.197 0.000 1.114 41 T CB -0.339 68.353 68.868 -0.294 0.000 0.867 41 T HN 0.194 nan 8.240 nan 0.000 0.513 42 Y N -0.087 120.191 120.300 -0.036 0.000 2.511 42 Y HA 0.418 4.967 4.550 -0.001 0.000 0.279 42 Y C 0.525 176.078 175.900 -0.577 0.000 1.157 42 Y CA -0.802 57.111 58.100 -0.311 0.000 1.300 42 Y CB 0.102 38.285 38.460 -0.461 0.000 1.052 42 Y HN 0.258 nan 8.280 nan 0.000 0.529 43 F N 0.292 120.200 119.950 -0.070 0.000 2.761 43 F HA 0.346 4.872 4.527 -0.002 0.000 0.367 43 F C -1.786 173.898 175.800 -0.194 0.000 1.386 43 F CA -2.192 55.592 58.000 -0.360 0.000 1.177 43 F CB 0.530 39.082 39.000 -0.747 0.000 1.092 43 F HN -0.118 nan 8.300 nan 0.000 0.517 44 P HA -0.187 nan 4.420 nan 0.000 0.223 44 P C 1.097 178.517 177.300 0.201 0.000 1.151 44 P CA 1.583 64.761 63.100 0.129 0.000 0.787 44 P CB -0.138 31.608 31.700 0.076 0.000 0.788 45 H N -3.052 116.087 119.070 0.115 0.000 2.539 45 H HA 0.220 4.775 4.556 -0.002 0.000 0.269 45 H C 0.004 175.555 175.328 0.371 0.000 0.980 45 H CA -0.622 55.544 56.048 0.197 0.000 1.152 45 H CB -0.798 29.072 29.762 0.179 0.000 1.407 45 H HN 0.009 nan 8.280 nan 0.000 0.564 46 F N 1.952 121.744 119.950 -0.265 0.000 2.425 46 F HA 0.235 4.761 4.527 -0.001 0.000 0.331 46 F C 0.375 176.101 175.800 -0.124 0.000 1.085 46 F CA -1.893 55.978 58.000 -0.215 0.000 1.028 46 F CB 1.454 40.309 39.000 -0.242 0.000 1.177 46 F HN -0.020 nan 8.300 nan 0.000 0.487 47 D N 2.965 123.377 120.400 0.020 0.000 2.339 47 D HA 0.183 4.822 4.640 -0.002 0.000 0.241 47 D C 0.185 176.490 176.300 0.008 0.000 1.183 47 D CA 0.138 54.135 54.000 -0.006 0.000 0.859 47 D CB 0.405 41.179 40.800 -0.044 0.000 1.067 47 D HN 0.489 nan 8.370 nan 0.000 0.484 48 L N 2.868 124.086 121.223 -0.009 0.000 2.685 48 L HA 0.109 4.448 4.340 -0.002 0.000 0.233 48 L C 1.071 177.952 176.870 0.017 0.000 1.173 48 L CA -0.372 54.444 54.840 -0.039 0.000 0.961 48 L CB -0.502 41.419 42.059 -0.229 0.000 1.217 48 L HN 0.328 nan 8.230 nan 0.000 0.478 49 S N -1.735 113.979 115.700 0.025 0.000 2.584 49 S HA -0.013 4.456 4.470 -0.002 0.000 0.270 49 S C 0.121 174.769 174.600 0.079 0.000 1.346 49 S CA -0.400 57.834 58.200 0.056 0.000 1.018 49 S CB 0.472 63.698 63.200 0.044 0.000 0.899 49 S HN 0.370 nan 8.310 nan 0.000 0.542 50 H N 1.030 120.118 119.070 0.030 0.000 3.145 50 H HA 0.368 4.923 4.556 -0.002 0.000 0.288 50 H C 1.507 176.852 175.328 0.028 0.000 0.969 50 H CA 1.525 57.593 56.048 0.034 0.000 1.444 50 H CB -0.552 29.226 29.762 0.026 0.000 1.500 50 H HN 1.263 nan 8.280 nan 0.000 0.552 51 G N 3.668 112.257 108.800 -0.352 0.000 2.182 51 G HA2 -0.298 3.661 3.960 -0.002 0.000 0.248 51 G HA3 -0.298 3.661 3.960 -0.002 0.000 0.248 51 G C 0.289 175.137 174.900 -0.088 0.000 1.042 51 G CA 0.354 45.317 45.100 -0.228 0.000 0.775 51 G HN 0.908 nan 8.290 nan 0.000 0.501 52 S N -0.314 115.349 115.700 -0.061 0.000 2.549 52 S HA 0.622 5.091 4.470 -0.002 0.000 0.283 52 S C 1.826 176.390 174.600 -0.060 0.000 1.320 52 S CA 0.641 58.813 58.200 -0.047 0.000 1.058 52 S CB 1.252 64.433 63.200 -0.032 0.000 0.882 52 S HN 1.702 nan 8.310 nan 0.000 0.498 53 A N 4.108 126.885 122.820 -0.071 0.000 2.015 53 A HA -0.062 4.257 4.320 -0.002 0.000 0.219 53 A C 2.186 179.706 177.584 -0.105 0.000 1.163 53 A CA 1.433 53.428 52.037 -0.071 0.000 0.646 53 A CB -0.714 18.248 19.000 -0.062 0.000 0.806 53 A HN 0.950 nan 8.150 nan 0.000 0.448 54 Q N -0.539 119.144 119.800 -0.194 0.000 2.050 54 Q HA -0.126 4.213 4.340 -0.002 0.000 0.202 54 Q C 2.098 177.952 176.000 -0.243 0.000 0.980 54 Q CA 1.824 57.380 55.803 -0.413 0.000 0.840 54 Q CB -0.216 28.042 28.738 -0.799 0.000 0.898 54 Q HN 0.497 nan 8.270 nan 0.000 0.424 55 V N 0.997 120.879 119.914 -0.053 0.000 2.358 55 V HA -0.245 3.874 4.120 -0.002 0.000 0.246 55 V C 2.253 178.421 176.094 0.124 0.000 1.047 55 V CA 1.422 63.821 62.300 0.164 0.000 1.035 55 V CB -0.471 31.452 31.823 0.167 0.000 0.658 55 V HN 0.234 nan 8.190 nan 0.000 0.452 56 K N 0.720 121.142 120.400 0.037 0.000 2.032 56 K HA -0.149 4.170 4.320 -0.002 0.000 0.209 56 K C 2.238 178.862 176.600 0.040 0.000 1.048 56 K CA 1.814 58.113 56.287 0.021 0.000 0.927 56 K CB -1.116 31.377 32.500 -0.013 0.000 0.712 56 K HN 0.537 nan 8.250 nan 0.000 0.441 57 G N -0.517 108.307 108.800 0.040 0.000 2.408 57 G HA2 -0.267 3.692 3.960 -0.002 0.000 0.217 57 G HA3 -0.267 3.692 3.960 -0.002 0.000 0.217 57 G C 1.554 176.541 174.900 0.145 0.000 1.150 57 G CA 1.026 46.163 45.100 0.062 0.000 0.776 57 G HN 0.397 nan 8.290 nan 0.000 0.542 58 H N 0.724 119.863 119.070 0.116 0.000 2.395 58 H HA 0.051 4.606 4.556 -0.002 0.000 0.299 58 H C 2.691 178.120 175.328 0.168 0.000 1.070 58 H CA 1.615 57.801 56.048 0.229 0.000 1.356 58 H CB -0.514 29.520 29.762 0.454 0.000 1.401 58 H HN 0.216 nan 8.280 nan 0.000 0.524 59 G N 0.597 109.435 108.800 0.063 0.000 2.440 59 G HA2 -0.307 3.652 3.960 -0.002 0.000 0.218 59 G HA3 -0.307 3.652 3.960 -0.002 0.000 0.218 59 G C 1.753 176.647 174.900 -0.010 0.000 1.154 59 G CA 0.791 45.890 45.100 -0.001 0.000 0.767 59 G HN 0.373 nan 8.290 nan 0.000 0.552 60 K N 0.582 120.988 120.400 0.010 0.000 2.026 60 K HA -0.107 4.212 4.320 -0.002 0.000 0.208 60 K C 2.605 179.218 176.600 0.021 0.000 1.048 60 K CA 1.272 57.570 56.287 0.018 0.000 0.929 60 K CB -0.170 32.341 32.500 0.018 0.000 0.713 60 K HN 0.209 nan 8.250 nan 0.000 0.439 61 K N 0.348 120.750 120.400 0.004 0.000 2.044 61 K HA -0.147 4.172 4.320 -0.002 0.000 0.210 61 K C 2.150 178.745 176.600 -0.009 0.000 1.049 61 K CA 1.601 57.895 56.287 0.013 0.000 0.927 61 K CB -0.429 32.101 32.500 0.050 0.000 0.713 61 K HN 0.029 nan 8.250 nan 0.000 0.443 62 V N 1.684 121.539 119.914 -0.099 0.000 2.295 62 V HA -0.255 3.864 4.120 -0.002 0.000 0.246 62 V C 2.563 178.691 176.094 0.057 0.000 1.049 62 V CA 2.002 64.279 62.300 -0.039 0.000 1.024 62 V CB -0.853 30.909 31.823 -0.102 0.000 0.648 62 V HN 0.363 nan 8.190 nan 0.000 0.447 63 A N 0.134 123.015 122.820 0.101 0.000 1.858 63 A HA -0.274 4.045 4.320 -0.002 0.000 0.216 63 A C 1.995 179.717 177.584 0.230 0.000 1.190 63 A CA 2.136 54.317 52.037 0.240 0.000 0.617 63 A CB -0.804 18.318 19.000 0.203 0.000 0.827 63 A HN 0.523 nan 8.150 nan 0.000 0.443 64 D N 0.058 120.543 120.400 0.141 0.000 2.158 64 D HA -0.108 4.531 4.640 -0.002 0.000 0.197 64 D C 2.138 178.497 176.300 0.097 0.000 0.995 64 D CA 1.597 55.670 54.000 0.122 0.000 0.846 64 D CB -0.407 40.444 40.800 0.086 0.000 0.941 64 D HN 0.454 nan 8.370 nan 0.000 0.456 65 A N 0.291 123.154 122.820 0.072 0.000 1.930 65 A HA -0.076 4.243 4.320 -0.002 0.000 0.217 65 A C 2.361 179.940 177.584 -0.009 0.000 1.175 65 A CA 0.718 52.781 52.037 0.043 0.000 0.627 65 A CB -0.588 18.440 19.000 0.047 0.000 0.815 65 A HN 0.204 nan 8.150 nan 0.000 0.443 66 L N -0.820 120.373 121.223 -0.049 0.000 2.056 66 L HA -0.139 4.201 4.340 -0.002 0.000 0.207 66 L C 2.767 179.402 176.870 -0.392 0.000 1.078 66 L CA 1.746 56.440 54.840 -0.243 0.000 0.749 66 L CB -0.983 40.858 42.059 -0.363 0.000 0.901 66 L HN 0.338 nan 8.230 nan 0.000 0.433 67 T N -0.567 113.877 114.554 -0.184 0.000 2.720 67 T HA -0.216 4.133 4.350 -0.002 0.000 0.268 67 T C 1.669 176.357 174.700 -0.020 0.000 1.037 67 T CA 1.867 63.953 62.100 -0.023 0.000 1.144 67 T CB -0.343 68.744 68.868 0.366 0.000 0.864 67 T HN 0.278 nan 8.240 nan 0.000 0.444 68 N N 1.117 119.838 118.700 0.034 0.000 2.166 68 N HA -0.018 4.721 4.740 -0.002 0.000 0.186 68 N C 1.840 177.418 175.510 0.114 0.000 1.019 68 N CA 1.278 54.387 53.050 0.098 0.000 0.856 68 N CB -0.346 38.205 38.487 0.107 0.000 0.993 68 N HN 0.373 nan 8.380 nan 0.000 0.426 69 A N -0.312 122.538 122.820 0.049 0.000 1.929 69 A HA -0.012 4.308 4.320 -0.002 0.000 0.216 69 A C 2.315 179.974 177.584 0.125 0.000 1.176 69 A CA 1.252 53.350 52.037 0.102 0.000 0.628 69 A CB -0.668 18.364 19.000 0.053 0.000 0.816 69 A HN 0.162 nan 8.150 nan 0.000 0.444 70 V N 0.043 119.949 119.914 -0.014 0.000 2.295 70 V HA -0.251 3.868 4.120 -0.002 0.000 0.246 70 V C 3.033 179.070 176.094 -0.095 0.000 1.049 70 V CA 1.863 64.075 62.300 -0.147 0.000 1.024 70 V CB -1.324 30.289 31.823 -0.351 0.000 0.648 70 V HN 0.586 nan 8.190 nan 0.000 0.447 71 A N -1.262 121.495 122.820 -0.105 0.000 2.024 71 A HA -0.214 4.105 4.320 -0.002 0.000 0.220 71 A C 1.715 179.012 177.584 -0.478 0.000 1.164 71 A CA 1.651 53.545 52.037 -0.238 0.000 0.643 71 A CB -0.515 18.356 19.000 -0.214 0.000 0.806 71 A HN 0.717 nan 8.150 nan 0.000 0.451 72 H N -1.575 117.504 119.070 0.015 0.000 2.492 72 H HA 0.207 4.761 4.556 -0.002 0.000 0.264 72 H C 1.311 176.657 175.328 0.029 0.000 1.150 72 H CA 0.110 56.169 56.048 0.019 0.000 0.962 72 H CB 0.258 30.029 29.762 0.016 0.000 1.766 72 H HN 0.215 nan 8.280 nan 0.000 0.589 73 V N 0.691 120.648 119.914 0.070 0.000 2.636 73 V HA -0.219 3.900 4.120 -0.002 0.000 0.258 73 V C 1.187 177.329 176.094 0.079 0.000 1.092 73 V CA 2.066 64.420 62.300 0.089 0.000 1.110 73 V CB 0.039 31.884 31.823 0.036 0.000 0.685 73 V HN 0.452 nan 8.190 nan 0.000 0.481 74 D N -0.850 119.591 120.400 0.070 0.000 2.340 74 D HA 0.076 4.715 4.640 -0.002 0.000 0.217 74 D C 0.305 176.644 176.300 0.065 0.000 1.081 74 D CA 0.497 54.532 54.000 0.058 0.000 0.842 74 D CB 0.490 41.315 40.800 0.042 0.000 0.934 74 D HN 0.545 nan 8.370 nan 0.000 0.511 75 D N -0.068 120.385 120.400 0.089 0.000 3.279 75 D HA 0.117 4.756 4.640 -0.002 0.000 0.336 75 D C 1.346 177.674 176.300 0.046 0.000 1.512 75 D CA -0.098 53.938 54.000 0.060 0.000 0.754 75 D CB 0.080 40.921 40.800 0.069 0.000 1.278 75 D HN -0.199 nan 8.370 nan 0.000 0.553 76 M N 0.014 119.642 119.600 0.046 0.000 2.108 76 M HA -0.024 4.455 4.480 -0.002 0.000 0.261 76 M C -0.868 175.421 176.300 -0.018 0.000 1.066 76 M CA 1.795 57.108 55.300 0.022 0.000 1.107 76 M CB -0.934 31.673 32.600 0.011 0.000 1.356 76 M HN 0.121 nan 8.290 nan 0.000 0.406 77 P HA -0.137 nan 4.420 nan 0.000 0.216 77 P C 0.840 178.122 177.300 -0.030 0.000 1.153 77 P CA 1.256 64.337 63.100 -0.032 0.000 0.858 77 P CB -0.150 31.535 31.700 -0.026 0.000 0.789 78 N N -0.940 117.742 118.700 -0.030 0.000 2.220 78 N HA -0.013 4.726 4.740 -0.002 0.000 0.182 78 N C 1.741 177.209 175.510 -0.069 0.000 1.023 78 N CA 1.248 54.271 53.050 -0.044 0.000 0.856 78 N CB -0.771 37.690 38.487 -0.043 0.000 0.997 78 N HN 0.005 nan 8.380 nan 0.000 0.429 79 A N 1.033 123.799 122.820 -0.091 0.000 2.024 79 A HA -0.030 4.289 4.320 -0.002 0.000 0.220 79 A C 2.004 179.554 177.584 -0.057 0.000 1.164 79 A CA 1.025 52.983 52.037 -0.132 0.000 0.643 79 A CB -0.410 18.515 19.000 -0.125 0.000 0.806 79 A HN 0.229 nan 8.150 nan 0.000 0.451 80 L N -1.537 119.665 121.223 -0.034 0.000 2.693 80 L HA 0.102 4.442 4.340 -0.002 0.000 0.235 80 L C 2.268 179.134 176.870 -0.007 0.000 1.127 80 L CA 0.274 55.103 54.840 -0.018 0.000 0.914 80 L CB -0.023 42.014 42.059 -0.037 0.000 1.193 80 L HN 0.310 nan 8.230 nan 0.000 0.502 81 S N 1.013 116.706 115.700 -0.011 0.000 2.393 81 S HA -0.355 4.114 4.470 -0.002 0.000 0.234 81 S C 2.209 176.822 174.600 0.022 0.000 1.064 81 S CA 2.102 60.303 58.200 0.001 0.000 1.088 81 S CB -0.027 63.172 63.200 -0.002 0.000 0.939 81 S HN 0.572 nan 8.310 nan 0.000 0.448 82 A N 0.449 123.285 122.820 0.027 0.000 1.883 82 A HA -0.065 4.254 4.320 -0.002 0.000 0.217 82 A C 2.107 179.734 177.584 0.072 0.000 1.186 82 A CA 1.674 53.738 52.037 0.044 0.000 0.624 82 A CB -0.781 18.242 19.000 0.038 0.000 0.822 82 A HN 0.486 nan 8.150 nan 0.000 0.444 83 L N -0.425 120.854 121.223 0.092 0.000 2.141 83 L HA -0.053 4.286 4.340 -0.002 0.000 0.209 83 L C 2.707 179.716 176.870 0.232 0.000 1.094 83 L CA 2.108 57.058 54.840 0.183 0.000 0.763 83 L CB -0.607 41.550 42.059 0.163 0.000 0.908 83 L HN 0.391 nan 8.230 nan 0.000 0.437 84 S N -1.015 114.748 115.700 0.105 0.000 2.368 84 S HA -0.195 4.274 4.470 -0.002 0.000 0.225 84 S C 1.751 176.368 174.600 0.029 0.000 1.030 84 S CA 1.561 59.798 58.200 0.060 0.000 0.999 84 S CB -0.265 62.936 63.200 0.002 0.000 0.844 84 S HN 0.509 nan 8.310 nan 0.000 0.459 85 D N 0.810 121.213 120.400 0.005 0.000 2.097 85 D HA -0.062 4.577 4.640 -0.002 0.000 0.197 85 D C 1.973 178.227 176.300 -0.077 0.000 0.984 85 D CA 0.965 54.934 54.000 -0.051 0.000 0.826 85 D CB -0.481 40.369 40.800 0.083 0.000 0.973 85 D HN 0.364 nan 8.370 nan 0.000 0.460 86 L N 0.546 121.777 121.223 0.013 0.000 2.017 86 L HA -0.191 4.148 4.340 -0.002 0.000 0.208 86 L C 2.090 178.895 176.870 -0.107 0.000 1.073 86 L CA 1.949 56.772 54.840 -0.029 0.000 0.745 86 L CB -0.537 41.512 42.059 -0.017 0.000 0.894 86 L HN 0.041 nan 8.230 nan 0.000 0.432 87 H N -0.891 118.174 119.070 -0.008 0.000 2.389 87 H HA 0.044 4.599 4.556 -0.001 0.000 0.299 87 H C 2.161 177.353 175.328 -0.228 0.000 1.081 87 H CA 1.444 57.527 56.048 0.058 0.000 1.345 87 H CB -0.233 29.705 29.762 0.292 0.000 1.393 87 H HN 0.516 nan 8.280 nan 0.000 0.520 88 A N -0.069 122.552 122.820 -0.332 0.000 1.898 88 A HA -0.155 4.164 4.320 -0.002 0.000 0.216 88 A C 1.516 178.642 177.584 -0.763 0.000 1.181 88 A CA 1.738 53.215 52.037 -0.933 0.000 0.620 88 A CB -0.401 18.114 19.000 -0.809 0.000 0.819 88 A HN 0.570 nan 8.150 nan 0.000 0.442 89 H N -2.380 116.554 119.070 -0.226 0.000 2.604 89 H HA 0.203 4.758 4.556 -0.002 0.000 0.273 89 H C 1.988 177.235 175.328 -0.135 0.000 0.971 89 H CA 0.893 56.844 56.048 -0.163 0.000 1.249 89 H CB 0.497 30.201 29.762 -0.096 0.000 1.449 89 H HN 0.420 nan 8.280 nan 0.000 0.512 90 K N 1.010 121.387 120.400 -0.038 0.000 2.274 90 K HA 0.088 4.407 4.320 -0.002 0.000 0.219 90 K C 1.711 178.259 176.600 -0.086 0.000 1.058 90 K CA 0.200 56.454 56.287 -0.054 0.000 0.920 90 K CB 0.218 32.688 32.500 -0.050 0.000 1.124 90 K HN 0.084 nan 8.250 nan 0.000 0.464 91 L N 1.030 122.180 121.223 -0.122 0.000 2.046 91 L HA -0.006 4.333 4.340 -0.002 0.000 0.208 91 L C 0.567 177.421 176.870 -0.027 0.000 1.077 91 L CA 0.854 55.632 54.840 -0.104 0.000 0.747 91 L CB -0.525 41.415 42.059 -0.199 0.000 0.896 91 L HN 0.298 nan 8.230 nan 0.000 0.432 92 R N -0.140 120.317 120.500 -0.072 0.000 3.251 92 R HA -0.139 4.200 4.340 -0.002 0.000 0.249 92 R C -0.667 175.744 176.300 0.185 0.000 0.949 92 R CA -0.168 55.892 56.100 -0.067 0.000 0.645 92 R CB -1.907 28.348 30.300 -0.075 0.000 1.065 92 R HN 0.089 nan 8.270 nan 0.000 0.452 93 V N 1.044 121.110 119.914 0.252 0.000 2.572 93 V HA -0.006 4.113 4.120 -0.002 0.000 0.291 93 V C 1.192 177.494 176.094 0.346 0.000 1.039 93 V CA -0.140 62.157 62.300 -0.004 0.000 1.055 93 V CB 1.163 32.829 31.823 -0.263 0.000 0.969 93 V HN 0.262 nan 8.190 nan 0.000 0.482 94 D N 6.173 126.707 120.400 0.224 0.000 2.455 94 D HA 0.060 4.699 4.640 -0.002 0.000 0.241 94 D C -1.539 174.883 176.300 0.203 0.000 1.138 94 D CA -1.294 52.866 54.000 0.266 0.000 0.877 94 D CB 1.946 42.893 40.800 0.245 0.000 1.187 94 D HN 0.242 nan 8.370 nan 0.000 0.451 95 P HA -0.211 nan 4.420 nan 0.000 0.216 95 P C 1.530 178.909 177.300 0.133 0.000 1.154 95 P CA 1.436 64.535 63.100 -0.001 0.000 0.865 95 P CB 0.024 31.607 31.700 -0.194 0.000 0.789 96 V N -2.773 117.181 119.914 0.066 0.000 2.688 96 V HA -0.258 3.861 4.120 -0.002 0.000 0.256 96 V C 1.545 177.641 176.094 0.004 0.000 1.084 96 V CA 2.182 64.498 62.300 0.027 0.000 1.103 96 V CB -1.924 29.906 31.823 0.012 0.000 0.688 96 V HN 0.058 nan 8.190 nan 0.000 0.480 97 N N 0.350 119.052 118.700 0.004 0.000 2.331 97 N HA 0.054 4.793 4.740 -0.002 0.000 0.180 97 N C 1.417 176.786 175.510 -0.235 0.000 1.019 97 N CA 1.472 54.438 53.050 -0.140 0.000 0.881 97 N CB -0.431 37.929 38.487 -0.212 0.000 0.972 97 N HN 0.563 nan 8.380 nan 0.000 0.435 98 F N 1.489 121.357 119.950 -0.136 0.000 2.134 98 F HA -0.166 4.361 4.527 -0.001 0.000 0.299 98 F C 2.283 178.013 175.800 -0.117 0.000 1.097 98 F CA 1.087 59.004 58.000 -0.139 0.000 1.264 98 F CB -0.250 38.638 39.000 -0.187 0.000 1.001 98 F HN 0.065 nan 8.300 nan 0.000 0.479 99 K N 0.902 121.327 120.400 0.042 0.000 2.147 99 K HA -0.136 4.183 4.320 -0.002 0.000 0.205 99 K C 1.628 178.180 176.600 -0.080 0.000 1.049 99 K CA 1.629 57.905 56.287 -0.018 0.000 0.936 99 K CB -0.661 31.814 32.500 -0.042 0.000 0.722 99 K HN 0.318 nan 8.250 nan 0.000 0.446 100 L N 0.200 121.311 121.223 -0.186 0.000 2.072 100 L HA -0.063 4.276 4.340 -0.002 0.000 0.205 100 L C 2.472 179.285 176.870 -0.095 0.000 1.079 100 L CA 0.472 55.104 54.840 -0.347 0.000 0.752 100 L CB -0.524 41.179 42.059 -0.595 0.000 0.906 100 L HN 0.197 nan 8.230 nan 0.000 0.436 101 L N -0.511 120.667 121.223 -0.076 0.000 2.027 101 L HA -0.131 4.208 4.340 -0.002 0.000 0.206 101 L C 2.628 179.510 176.870 0.020 0.000 1.074 101 L CA 1.646 56.464 54.840 -0.036 0.000 0.745 101 L CB -0.487 41.516 42.059 -0.093 0.000 0.898 101 L HN 0.066 nan 8.230 nan 0.000 0.433 102 S N -0.982 114.739 115.700 0.035 0.000 2.368 102 S HA -0.354 4.115 4.470 -0.002 0.000 0.226 102 S C 1.969 176.635 174.600 0.111 0.000 1.044 102 S CA 1.785 60.029 58.200 0.074 0.000 1.062 102 S CB -0.764 62.480 63.200 0.074 0.000 0.931 102 S HN 0.794 nan 8.310 nan 0.000 0.440 103 H N 0.442 119.539 119.070 0.044 0.000 2.319 103 H HA -0.109 4.446 4.556 -0.002 0.000 0.297 103 H C 2.063 177.447 175.328 0.093 0.000 1.097 103 H CA 1.956 58.054 56.048 0.083 0.000 1.285 103 H CB -0.728 29.092 29.762 0.096 0.000 1.368 103 H HN 0.409 nan 8.280 nan 0.000 0.495 104 C N -0.093 119.193 119.300 -0.024 0.000 2.448 104 C HA 0.013 4.472 4.460 -0.002 0.000 0.280 104 C C 2.687 177.621 174.990 -0.094 0.000 1.398 104 C CA 0.224 59.184 59.018 -0.098 0.000 1.774 104 C CB -1.044 26.718 27.740 0.035 0.000 1.888 104 C HN 0.529 nan 8.230 nan 0.000 0.519 105 L N 0.298 121.506 121.223 -0.026 0.000 2.072 105 L HA 0.012 4.351 4.340 -0.002 0.000 0.205 105 L C 2.334 179.206 176.870 0.003 0.000 1.079 105 L CA 1.557 56.418 54.840 0.034 0.000 0.752 105 L CB -1.046 41.072 42.059 0.098 0.000 0.906 105 L HN 0.293 nan 8.230 nan 0.000 0.436 106 L N -1.705 119.503 121.223 -0.024 0.000 2.046 106 L HA -0.205 4.134 4.340 -0.002 0.000 0.208 106 L C 2.443 179.126 176.870 -0.312 0.000 1.077 106 L CA 1.057 55.855 54.840 -0.070 0.000 0.747 106 L CB -0.336 41.747 42.059 0.040 0.000 0.896 106 L HN 0.087 nan 8.230 nan 0.000 0.432 107 V N -0.374 119.345 119.914 -0.325 0.000 2.295 107 V HA -0.296 3.823 4.120 -0.002 0.000 0.246 107 V C 2.566 178.463 176.094 -0.329 0.000 1.049 107 V CA 2.338 64.424 62.300 -0.357 0.000 1.024 107 V CB -0.726 30.892 31.823 -0.342 0.000 0.648 107 V HN 0.499 nan 8.190 nan 0.000 0.447 108 T N 0.667 115.083 114.554 -0.231 0.000 2.684 108 T HA -0.167 4.182 4.350 -0.002 0.000 0.267 108 T C 1.865 176.431 174.700 -0.224 0.000 1.036 108 T CA 1.733 63.730 62.100 -0.172 0.000 1.148 108 T CB -0.344 68.472 68.868 -0.087 0.000 0.863 108 T HN 0.314 nan 8.240 nan 0.000 0.436 109 L N 0.917 121.986 121.223 -0.258 0.000 2.017 109 L HA -0.084 4.255 4.340 -0.002 0.000 0.208 109 L C 3.148 179.725 176.870 -0.489 0.000 1.073 109 L CA 1.278 55.957 54.840 -0.268 0.000 0.745 109 L CB -0.894 41.113 42.059 -0.085 0.000 0.894 109 L HN 0.233 nan 8.230 nan 0.000 0.432 110 A N 0.383 122.645 122.820 -0.929 0.000 1.892 110 A HA -0.264 4.055 4.320 -0.002 0.000 0.218 110 A C 2.464 179.738 177.584 -0.516 0.000 1.188 110 A CA 2.163 53.521 52.037 -1.131 0.000 0.631 110 A CB -0.832 17.484 19.000 -1.140 0.000 0.822 110 A HN 0.438 nan 8.150 nan 0.000 0.447 111 A N -2.557 119.987 122.820 -0.459 0.000 2.119 111 A HA -0.064 4.255 4.320 -0.002 0.000 0.217 111 A C 1.895 179.140 177.584 -0.566 0.000 1.153 111 A CA 1.370 53.139 52.037 -0.447 0.000 0.692 111 A CB -0.551 18.169 19.000 -0.467 0.000 0.799 111 A HN 0.699 nan 8.150 nan 0.000 0.458 112 H N -1.708 117.132 119.070 -0.382 0.000 2.855 112 H HA 0.317 4.872 4.556 -0.002 0.000 0.259 112 H C -0.091 175.112 175.328 -0.209 0.000 0.972 112 H CA 0.340 56.166 56.048 -0.370 0.000 1.213 112 H CB 0.490 29.802 29.762 -0.749 0.000 1.451 112 H HN 0.316 nan 8.280 nan 0.000 0.484 113 L N 3.232 124.416 121.223 -0.066 0.000 2.784 113 L HA 0.207 4.546 4.340 -0.002 0.000 0.241 113 L C -1.646 175.252 176.870 0.047 0.000 1.352 113 L CA -1.349 53.500 54.840 0.016 0.000 0.911 113 L CB 1.298 43.403 42.059 0.076 0.000 1.227 113 L HN -0.053 nan 8.230 nan 0.000 0.501 114 P HA -0.248 nan 4.420 nan 0.000 0.215 114 P C 1.468 178.809 177.300 0.068 0.000 1.157 114 P CA 1.702 64.820 63.100 0.030 0.000 0.874 114 P CB 0.482 32.175 31.700 -0.012 0.000 0.790 115 A N 0.722 123.570 122.820 0.047 0.000 1.930 115 A HA -0.153 4.166 4.320 -0.002 0.000 0.217 115 A C 2.098 179.718 177.584 0.060 0.000 1.175 115 A CA 1.501 53.564 52.037 0.044 0.000 0.627 115 A CB -0.781 18.235 19.000 0.026 0.000 0.815 115 A HN 0.230 nan 8.150 nan 0.000 0.443 116 E N -1.134 119.116 120.200 0.083 0.000 2.318 116 E HA -0.001 4.348 4.350 -0.002 0.000 0.193 116 E C 0.252 176.923 176.600 0.118 0.000 0.998 116 E CA -0.052 56.401 56.400 0.087 0.000 0.859 116 E CB -0.516 29.235 29.700 0.085 0.000 0.812 116 E HN 0.498 nan 8.360 nan 0.000 0.492 117 F N 4.494 124.449 119.950 0.007 0.000 2.626 117 F HA 0.026 4.553 4.527 -0.001 0.000 0.374 117 F C 0.491 176.312 175.800 0.034 0.000 1.184 117 F CA -0.158 57.848 58.000 0.009 0.000 1.339 117 F CB -0.553 38.429 39.000 -0.030 0.000 1.730 117 F HN -0.198 nan 8.300 nan 0.000 0.650 118 T N 0.499 114.967 114.554 -0.143 0.000 2.849 118 T HA 0.284 4.633 4.350 -0.002 0.000 0.284 118 T C -1.573 173.006 174.700 -0.202 0.000 1.004 118 T CA -1.785 60.247 62.100 -0.112 0.000 1.021 118 T CB 1.466 70.301 68.868 -0.055 0.000 1.013 118 T HN 0.049 nan 8.240 nan 0.000 0.527 119 P HA -0.097 nan 4.420 nan 0.000 0.215 119 P C 1.673 178.900 177.300 -0.123 0.000 1.157 119 P CA 1.736 64.776 63.100 -0.099 0.000 0.874 119 P CB -0.303 31.363 31.700 -0.057 0.000 0.790 120 A N -0.883 121.880 122.820 -0.095 0.000 1.898 120 A HA -0.139 4.180 4.320 -0.002 0.000 0.216 120 A C 2.338 179.874 177.584 -0.081 0.000 1.181 120 A CA 1.744 53.736 52.037 -0.075 0.000 0.620 120 A CB -1.625 17.345 19.000 -0.050 0.000 0.819 120 A HN 0.041 nan 8.150 nan 0.000 0.442 121 V N -0.561 119.284 119.914 -0.115 0.000 2.379 121 V HA -0.262 3.857 4.120 -0.002 0.000 0.245 121 V C 2.381 178.380 176.094 -0.158 0.000 1.044 121 V CA 2.161 64.393 62.300 -0.113 0.000 1.036 121 V CB -1.042 30.720 31.823 -0.101 0.000 0.664 121 V HN 0.859 nan 8.190 nan 0.000 0.453 122 H N 0.389 119.144 119.070 -0.525 0.000 2.319 122 H HA -0.219 4.336 4.556 -0.001 0.000 0.299 122 H C 2.263 177.500 175.328 -0.153 0.000 1.092 122 H CA 1.614 57.304 56.048 -0.596 0.000 1.302 122 H CB 0.059 29.405 29.762 -0.693 0.000 1.373 122 H HN 0.410 nan 8.280 nan 0.000 0.497 123 A N 0.061 122.867 122.820 -0.023 0.000 1.883 123 A HA -0.190 4.129 4.320 -0.002 0.000 0.217 123 A C 2.607 180.214 177.584 0.038 0.000 1.186 123 A CA 1.958 53.972 52.037 -0.039 0.000 0.624 123 A CB -0.850 18.102 19.000 -0.080 0.000 0.822 123 A HN 0.505 nan 8.150 nan 0.000 0.444 124 S N -0.420 115.303 115.700 0.038 0.000 2.368 124 S HA -0.012 4.457 4.470 -0.002 0.000 0.224 124 S C 1.827 176.506 174.600 0.131 0.000 1.029 124 S CA 1.187 59.424 58.200 0.061 0.000 0.988 124 S CB -0.384 62.829 63.200 0.022 0.000 0.838 124 S HN 0.487 nan 8.310 nan 0.000 0.462 125 L N 1.011 122.329 121.223 0.159 0.000 2.141 125 L HA -0.151 4.189 4.340 -0.002 0.000 0.209 125 L C 2.300 179.353 176.870 0.304 0.000 1.094 125 L CA 1.315 56.312 54.840 0.261 0.000 0.763 125 L CB -0.450 41.782 42.059 0.288 0.000 0.908 125 L HN 0.284 nan 8.230 nan 0.000 0.437 126 D N 0.091 120.643 120.400 0.253 0.000 2.097 126 D HA -0.179 4.460 4.640 -0.002 0.000 0.197 126 D C 2.177 178.568 176.300 0.151 0.000 0.984 126 D CA 1.305 55.437 54.000 0.219 0.000 0.826 126 D CB 0.194 41.132 40.800 0.231 0.000 0.973 126 D HN 0.042 nan 8.370 nan 0.000 0.460 127 K N -0.797 119.682 120.400 0.132 0.000 2.063 127 K HA -0.141 4.179 4.320 -0.002 0.000 0.208 127 K C 2.044 178.715 176.600 0.118 0.000 1.048 127 K CA 0.933 57.277 56.287 0.095 0.000 0.928 127 K CB -0.336 32.212 32.500 0.080 0.000 0.713 127 K HN 0.170 nan 8.250 nan 0.000 0.442 128 F N 1.898 121.859 119.950 0.018 0.000 2.046 128 F HA -0.200 4.325 4.527 -0.003 0.000 0.297 128 F C 1.737 177.531 175.800 -0.010 0.000 1.123 128 F CA 1.480 59.480 58.000 -0.001 0.000 1.199 128 F CB -0.427 38.574 39.000 0.003 0.000 0.972 128 F HN -0.112 nan 8.300 nan 0.000 0.474 129 L N -0.049 121.152 121.223 -0.038 0.000 2.131 129 L HA -0.196 4.143 4.340 -0.002 0.000 0.210 129 L C 2.746 179.527 176.870 -0.149 0.000 1.092 129 L CA 1.100 55.845 54.840 -0.157 0.000 0.759 129 L CB -1.241 40.839 42.059 0.035 0.000 0.903 129 L HN 0.293 nan 8.230 nan 0.000 0.435 130 A N -0.950 121.825 122.820 -0.075 0.000 1.930 130 A HA -0.172 4.147 4.320 -0.002 0.000 0.217 130 A C 2.537 180.040 177.584 -0.134 0.000 1.175 130 A CA 1.940 53.931 52.037 -0.076 0.000 0.627 130 A CB -0.484 18.498 19.000 -0.030 0.000 0.815 130 A HN 0.324 nan 8.150 nan 0.000 0.443 131 S N -0.594 115.012 115.700 -0.158 0.000 2.345 131 S HA -0.117 4.352 4.470 -0.002 0.000 0.220 131 S C 1.953 176.406 174.600 -0.246 0.000 1.031 131 S CA 1.420 59.517 58.200 -0.172 0.000 0.996 131 S CB -0.397 62.721 63.200 -0.136 0.000 0.882 131 S HN 0.335 nan 8.310 nan 0.000 0.445 132 V N 1.529 121.219 119.914 -0.374 0.000 2.332 132 V HA -0.170 3.949 4.120 -0.002 0.000 0.248 132 V C 2.421 178.346 176.094 -0.281 0.000 1.055 132 V CA 1.987 64.068 62.300 -0.366 0.000 1.038 132 V CB -0.912 30.606 31.823 -0.509 0.000 0.651 132 V HN 0.420 nan 8.190 nan 0.000 0.450 133 S N -0.352 115.197 115.700 -0.253 0.000 2.368 133 S HA -0.214 4.255 4.470 -0.002 0.000 0.225 133 S C 2.066 176.404 174.600 -0.436 0.000 1.030 133 S CA 1.975 59.993 58.200 -0.303 0.000 0.999 133 S CB -0.463 62.648 63.200 -0.148 0.000 0.844 133 S HN 0.701 nan 8.310 nan 0.000 0.459 134 T N 2.034 116.405 114.554 -0.305 0.000 2.788 134 T HA -0.055 4.294 4.350 -0.002 0.000 0.268 134 T C 1.925 176.465 174.700 -0.267 0.000 1.044 134 T CA 1.168 63.105 62.100 -0.273 0.000 1.139 134 T CB -0.390 68.371 68.868 -0.179 0.000 0.867 134 T HN 0.193 nan 8.240 nan 0.000 0.454 135 V N 1.574 121.346 119.914 -0.238 0.000 2.270 135 V HA -0.079 4.040 4.120 -0.002 0.000 0.245 135 V C 2.445 178.413 176.094 -0.210 0.000 1.043 135 V CA 1.422 63.612 62.300 -0.184 0.000 1.014 135 V CB -0.677 31.057 31.823 -0.149 0.000 0.645 135 V HN 0.446 nan 8.190 nan 0.000 0.447 136 L N -0.367 120.677 121.223 -0.299 0.000 2.353 136 L HA -0.134 4.205 4.340 -0.002 0.000 0.220 136 L C 2.049 178.703 176.870 -0.359 0.000 1.133 136 L CA 1.445 56.092 54.840 -0.321 0.000 0.798 136 L CB -0.546 41.259 42.059 -0.424 0.000 0.922 136 L HN 0.339 nan 8.230 nan 0.000 0.445 137 T N -2.102 112.134 114.554 -0.531 0.000 3.040 137 T HA 0.029 4.378 4.350 -0.002 0.000 0.266 137 T C 1.758 176.279 174.700 -0.299 0.000 1.005 137 T CA 0.634 62.300 62.100 -0.724 0.000 0.906 137 T CB 0.279 68.517 68.868 -1.049 0.000 1.082 137 T HN 0.429 nan 8.240 nan 0.000 0.531 138 S N 1.452 117.059 115.700 -0.155 0.000 2.423 138 S HA 0.002 4.471 4.470 -0.002 0.000 0.231 138 S C 1.527 176.138 174.600 0.019 0.000 1.014 138 S CA 0.743 58.899 58.200 -0.074 0.000 0.965 138 S CB -0.245 62.911 63.200 -0.073 0.000 0.785 138 S HN 0.376 nan 8.310 nan 0.000 0.495 139 K N -0.002 120.447 120.400 0.082 0.000 2.397 139 K HA 0.383 4.702 4.320 -0.002 0.000 0.202 139 K C 0.595 177.258 176.600 0.106 0.000 1.022 139 K CA -0.257 56.072 56.287 0.070 0.000 1.141 139 K CB -0.155 32.331 32.500 -0.023 0.000 0.857 139 K HN 0.333 nan 8.250 nan 0.000 0.514 140 F N 2.084 121.978 119.950 -0.093 0.000 2.216 140 F HA -0.178 4.349 4.527 -0.001 0.000 0.300 140 F C 1.321 177.119 175.800 -0.004 0.000 1.085 140 F CA 0.814 58.779 58.000 -0.059 0.000 1.326 140 F CB 0.271 39.233 39.000 -0.064 0.000 1.027 140 F HN 0.086 nan 8.300 nan 0.000 0.497 141 R N 0.000 120.597 120.500 0.162 0.000 2.786 141 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 141 R CA 0.000 56.159 56.100 0.098 0.000 0.921 141 R CB 0.000 30.355 30.300 0.092 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535