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 1gbv_1_C DATA FIRST_RESID 1 DATA SEQUENCE VLSPADKTNV KAAWGKVGAH AGEYGAEALE RMFLSFPTTK TYFPHFDLSH DATA SEQUENCE GSAQVKGHGK KVADALTNAV AHVDDMPNAL SALSDLHAHK LRVDPVNFKL DATA SEQUENCE LSHCLLVTLA AHLPAEFTPA VHASLDKFLA SVSTVLTSKY 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.106 176.094 0.020 0.000 1.182 1 V CA 0.000 62.305 62.300 0.009 0.000 1.235 1 V CB 0.000 31.826 31.823 0.005 0.000 1.184 2 L N 3.894 125.135 121.223 0.030 0.000 2.261 2 L HA 0.462 4.802 4.340 -0.001 0.000 0.289 2 L C 0.810 177.694 176.870 0.023 0.000 1.059 2 L CA -0.046 54.818 54.840 0.040 0.000 0.816 2 L CB 1.683 43.783 42.059 0.069 0.000 1.191 2 L HN 0.919 nan 8.230 nan 0.000 0.431 3 S N 3.327 119.037 115.700 0.017 0.000 2.600 3 S HA 0.253 4.722 4.470 -0.001 0.000 0.265 3 S C -1.834 172.769 174.600 0.006 0.000 1.325 3 S CA -1.132 57.073 58.200 0.009 0.000 1.002 3 S CB 1.011 64.213 63.200 0.005 0.000 0.921 3 S HN 0.385 nan 8.310 nan 0.000 0.554 4 P HA -0.080 nan 4.420 nan 0.000 0.217 4 P C 1.371 178.668 177.300 -0.004 0.000 1.148 4 P CA 1.870 64.969 63.100 -0.001 0.000 0.828 4 P CB -0.175 31.524 31.700 -0.001 0.000 0.783 5 A N -0.638 122.181 122.820 -0.003 0.000 1.970 5 A HA -0.144 4.176 4.320 -0.001 0.000 0.216 5 A C 1.956 179.537 177.584 -0.006 0.000 1.170 5 A CA 1.457 53.491 52.037 -0.005 0.000 0.645 5 A CB -1.031 17.965 19.000 -0.005 0.000 0.816 5 A HN 0.075 nan 8.150 nan 0.000 0.447 6 D N 0.274 120.673 120.400 -0.001 0.000 2.117 6 D HA -0.123 4.517 4.640 -0.001 0.000 0.198 6 D C 1.822 178.109 176.300 -0.021 0.000 0.982 6 D CA 1.201 55.203 54.000 0.002 0.000 0.828 6 D CB -0.213 40.601 40.800 0.023 0.000 0.967 6 D HN 0.457 nan 8.370 nan 0.000 0.464 7 K N 0.313 120.700 120.400 -0.023 0.000 2.009 7 K HA -0.092 4.228 4.320 -0.001 0.000 0.210 7 K C 2.243 178.807 176.600 -0.059 0.000 1.049 7 K CA 1.245 57.503 56.287 -0.049 0.000 0.929 7 K CB -0.364 32.120 32.500 -0.026 0.000 0.714 7 K HN 0.049 nan 8.250 nan 0.000 0.440 8 T N 1.765 116.300 114.554 -0.032 0.000 2.684 8 T HA -0.126 4.223 4.350 -0.001 0.000 0.267 8 T C 1.612 176.300 174.700 -0.020 0.000 1.036 8 T CA 1.504 63.591 62.100 -0.022 0.000 1.148 8 T CB -0.289 68.572 68.868 -0.011 0.000 0.863 8 T HN 0.203 nan 8.240 nan 0.000 0.436 9 N N 0.695 119.384 118.700 -0.019 0.000 2.166 9 N HA -0.046 4.694 4.740 -0.001 0.000 0.186 9 N C 1.924 177.428 175.510 -0.011 0.000 1.019 9 N CA 0.670 53.716 53.050 -0.006 0.000 0.856 9 N CB -0.603 37.884 38.487 0.001 0.000 0.993 9 N HN 0.234 nan 8.380 nan 0.000 0.426 10 V N 1.693 121.563 119.914 -0.075 0.000 2.283 10 V HA -0.173 3.946 4.120 -0.001 0.000 0.243 10 V C 2.115 178.150 176.094 -0.098 0.000 1.039 10 V CA 1.418 63.610 62.300 -0.179 0.000 1.016 10 V CB -0.366 31.168 31.823 -0.483 0.000 0.650 10 V HN 0.270 nan 8.190 nan 0.000 0.449 11 K N 0.736 121.082 120.400 -0.091 0.000 2.001 11 K HA -0.236 4.084 4.320 -0.001 0.000 0.214 11 K C 2.326 178.957 176.600 0.051 0.000 1.050 11 K CA 1.779 58.059 56.287 -0.013 0.000 0.934 11 K CB -0.744 31.742 32.500 -0.023 0.000 0.718 11 K HN 0.427 nan 8.250 nan 0.000 0.443 12 A N 1.786 124.624 122.820 0.030 0.000 1.873 12 A HA -0.321 3.999 4.320 -0.001 0.000 0.219 12 A C 2.482 180.113 177.584 0.078 0.000 1.269 12 A CA 2.854 54.917 52.037 0.044 0.000 0.671 12 A CB -1.374 17.645 19.000 0.032 0.000 0.842 12 A HN 0.441 nan 8.150 nan 0.000 0.460 13 A N -2.197 120.686 122.820 0.104 0.000 1.865 13 A HA -0.231 4.089 4.320 -0.001 0.000 0.217 13 A C 2.202 179.910 177.584 0.206 0.000 1.191 13 A CA 1.566 53.696 52.037 0.155 0.000 0.623 13 A CB -1.142 17.976 19.000 0.196 0.000 0.826 13 A HN 0.846 nan 8.150 nan 0.000 0.444 14 W N 0.492 121.791 121.300 -0.002 0.000 2.350 14 W HA -0.175 4.484 4.660 -0.001 0.000 0.289 14 W C 2.150 178.683 176.519 0.024 0.000 1.215 14 W CA 1.233 58.585 57.345 0.012 0.000 1.236 14 W CB -0.239 29.195 29.460 -0.043 0.000 1.130 14 W HN 0.439 nan 8.180 nan 0.000 0.541 15 G N 0.430 109.292 108.800 0.103 0.000 2.470 15 G HA2 -0.252 3.708 3.960 -0.001 0.000 0.220 15 G HA3 -0.252 3.708 3.960 -0.001 0.000 0.220 15 G C 1.453 176.333 174.900 -0.033 0.000 1.121 15 G CA 0.701 45.812 45.100 0.019 0.000 0.766 15 G HN 0.129 nan 8.290 nan 0.000 0.553 16 K N 0.377 120.766 120.400 -0.018 0.000 2.323 16 K HA 0.217 4.537 4.320 -0.001 0.000 0.197 16 K C 2.307 178.882 176.600 -0.041 0.000 1.043 16 K CA 0.047 56.326 56.287 -0.013 0.000 0.997 16 K CB -0.449 32.065 32.500 0.022 0.000 0.807 16 K HN 0.242 nan 8.250 nan 0.000 0.497 17 V N 1.425 121.262 119.914 -0.128 0.000 2.261 17 V HA -0.207 3.913 4.120 -0.001 0.000 0.246 17 V C 1.918 177.859 176.094 -0.255 0.000 1.047 17 V CA 2.268 64.445 62.300 -0.205 0.000 1.015 17 V CB -1.183 30.285 31.823 -0.593 0.000 0.642 17 V HN 0.598 nan 8.190 nan 0.000 0.446 18 G N 0.029 108.654 108.800 -0.291 0.000 2.677 18 G HA2 -0.400 3.560 3.960 -0.001 0.000 0.321 18 G HA3 -0.400 3.560 3.960 -0.001 0.000 0.321 18 G C 1.165 175.932 174.900 -0.221 0.000 1.181 18 G CA 0.884 45.870 45.100 -0.191 0.000 0.965 18 G HN 1.226 nan 8.290 nan 0.000 0.548 19 A N -1.107 121.613 122.820 -0.168 0.000 2.178 19 A HA 0.302 4.622 4.320 -0.001 0.000 0.211 19 A C 1.724 179.056 177.584 -0.421 0.000 1.157 19 A CA 1.562 53.456 52.037 -0.238 0.000 0.780 19 A CB -0.299 18.584 19.000 -0.196 0.000 0.828 19 A HN 0.728 nan 8.150 nan 0.000 0.476 20 H N -0.718 118.045 119.070 -0.511 0.000 2.539 20 H HA 0.197 4.753 4.556 -0.000 0.000 0.267 20 H C 2.311 177.069 175.328 -0.950 0.000 0.982 20 H CA 0.558 56.102 56.048 -0.840 0.000 1.146 20 H CB 0.113 29.064 29.762 -1.352 0.000 1.382 20 H HN 0.563 nan 8.280 nan 0.000 0.577 21 A N 1.094 123.577 122.820 -0.563 0.000 1.896 21 A HA -0.228 4.092 4.320 -0.001 0.000 0.220 21 A C 2.743 180.217 177.584 -0.183 0.000 1.206 21 A CA 1.990 53.793 52.037 -0.390 0.000 0.647 21 A CB -1.217 17.588 19.000 -0.324 0.000 0.828 21 A HN 0.480 nan 8.150 nan 0.000 0.455 22 G N -1.133 107.562 108.800 -0.174 0.000 2.421 22 G HA2 -0.245 3.715 3.960 -0.001 0.000 0.216 22 G HA3 -0.245 3.715 3.960 -0.001 0.000 0.216 22 G C 1.485 176.327 174.900 -0.096 0.000 1.171 22 G CA 1.070 46.114 45.100 -0.093 0.000 0.775 22 G HN 0.677 nan 8.290 nan 0.000 0.543 23 E N -0.658 119.427 120.200 -0.191 0.000 2.085 23 E HA -0.194 4.156 4.350 -0.001 0.000 0.194 23 E C 2.175 178.779 176.600 0.005 0.000 0.994 23 E CA 1.038 57.359 56.400 -0.131 0.000 0.801 23 E CB -0.161 29.413 29.700 -0.210 0.000 0.743 23 E HN 0.509 nan 8.360 nan 0.000 0.453 24 Y N -0.100 120.123 120.300 -0.129 0.000 2.263 24 Y HA 0.029 4.579 4.550 -0.000 0.000 0.292 24 Y C 2.433 178.299 175.900 -0.057 0.000 1.130 24 Y CA 0.842 58.849 58.100 -0.156 0.000 1.179 24 Y CB -1.255 37.079 38.460 -0.209 0.000 0.998 24 Y HN 0.134 nan 8.280 nan 0.000 0.532 25 G N 0.168 109.041 108.800 0.123 0.000 2.553 25 G HA2 -0.312 3.648 3.960 -0.001 0.000 0.218 25 G HA3 -0.312 3.648 3.960 -0.001 0.000 0.218 25 G C 2.014 176.943 174.900 0.049 0.000 1.195 25 G CA 1.782 46.934 45.100 0.085 0.000 0.779 25 G HN 0.457 nan 8.290 nan 0.000 0.577 26 A N 0.531 123.380 122.820 0.048 0.000 1.908 26 A HA -0.091 4.229 4.320 -0.001 0.000 0.218 26 A C 2.208 179.826 177.584 0.056 0.000 1.181 26 A CA 2.153 54.224 52.037 0.056 0.000 0.627 26 A CB -0.566 18.464 19.000 0.051 0.000 0.818 26 A HN 0.531 nan 8.150 nan 0.000 0.445 27 E N -0.122 120.120 120.200 0.070 0.000 2.110 27 E HA -0.147 4.203 4.350 -0.001 0.000 0.193 27 E C 2.100 178.712 176.600 0.019 0.000 0.988 27 E CA 1.035 57.479 56.400 0.074 0.000 0.804 27 E CB -0.252 29.511 29.700 0.105 0.000 0.745 27 E HN 0.547 nan 8.360 nan 0.000 0.458 28 A N 1.121 123.940 122.820 -0.002 0.000 1.902 28 A HA -0.144 4.176 4.320 -0.001 0.000 0.217 28 A C 2.212 179.714 177.584 -0.137 0.000 1.181 28 A CA 1.080 53.085 52.037 -0.052 0.000 0.623 28 A CB -0.647 18.341 19.000 -0.020 0.000 0.818 28 A HN 0.312 nan 8.150 nan 0.000 0.443 29 L N -0.825 120.298 121.223 -0.167 0.000 2.079 29 L HA -0.227 4.112 4.340 -0.001 0.000 0.210 29 L C 2.672 179.203 176.870 -0.565 0.000 1.081 29 L CA 1.931 56.506 54.840 -0.442 0.000 0.752 29 L CB -0.431 41.511 42.059 -0.196 0.000 0.896 29 L HN 0.640 nan 8.230 nan 0.000 0.433 30 E N 0.351 120.465 120.200 -0.144 0.000 2.028 30 E HA -0.221 4.129 4.350 -0.001 0.000 0.191 30 E C 2.363 178.952 176.600 -0.018 0.000 0.988 30 E CA 1.013 57.436 56.400 0.039 0.000 0.799 30 E CB 0.065 29.843 29.700 0.129 0.000 0.755 30 E HN 0.319 nan 8.360 nan 0.000 0.447 31 R N 0.100 120.566 120.500 -0.057 0.000 2.105 31 R HA -0.150 4.190 4.340 -0.001 0.000 0.239 31 R C 2.561 178.812 176.300 -0.082 0.000 1.135 31 R CA 1.730 57.791 56.100 -0.065 0.000 0.967 31 R CB -0.382 29.875 30.300 -0.070 0.000 0.861 31 R HN 0.386 nan 8.270 nan 0.000 0.442 32 M N 0.249 119.768 119.600 -0.134 0.000 2.065 32 M HA -0.193 4.287 4.480 -0.001 0.000 0.259 32 M C 1.496 177.760 176.300 -0.060 0.000 1.071 32 M CA 1.934 57.173 55.300 -0.102 0.000 1.109 32 M CB -0.132 32.338 32.600 -0.218 0.000 1.313 32 M HN 0.015 nan 8.290 nan 0.000 0.408 33 F N 0.749 120.723 119.950 0.040 0.000 2.171 33 F HA -0.171 4.356 4.527 -0.000 0.000 0.300 33 F C 2.146 177.953 175.800 0.011 0.000 1.090 33 F CA 1.162 59.181 58.000 0.031 0.000 1.293 33 F CB -1.120 37.875 39.000 -0.009 0.000 1.013 33 F HN 0.178 nan 8.300 nan 0.000 0.486 34 L N -1.404 119.903 121.223 0.140 0.000 2.131 34 L HA -0.127 4.213 4.340 -0.001 0.000 0.206 34 L C 2.454 179.274 176.870 -0.084 0.000 1.087 34 L CA 0.997 55.857 54.840 0.034 0.000 0.767 34 L CB -0.762 41.299 42.059 0.003 0.000 0.917 34 L HN 0.051 nan 8.230 nan 0.000 0.441 35 S N -0.417 115.162 115.700 -0.200 0.000 2.345 35 S HA -0.006 4.463 4.470 -0.001 0.000 0.219 35 S C 0.440 174.634 174.600 -0.677 0.000 1.031 35 S CA 1.005 58.857 58.200 -0.580 0.000 0.984 35 S CB -0.058 62.583 63.200 -0.932 0.000 0.874 35 S HN 0.161 nan 8.310 nan 0.000 0.451 36 F N 1.601 121.594 119.950 0.072 0.000 2.366 36 F HA 0.406 4.933 4.527 -0.001 0.000 0.357 36 F C -2.069 173.804 175.800 0.122 0.000 1.107 36 F CA -2.800 55.249 58.000 0.083 0.000 1.208 36 F CB 0.799 39.842 39.000 0.070 0.000 1.464 36 F HN 0.036 nan 8.300 nan 0.000 0.501 37 P HA -0.167 nan 4.420 nan 0.000 0.219 37 P C 1.725 179.148 177.300 0.205 0.000 1.146 37 P CA 1.557 64.768 63.100 0.185 0.000 0.808 37 P CB -0.224 31.544 31.700 0.112 0.000 0.779 38 T N -2.830 111.853 114.554 0.214 0.000 2.833 38 T HA -0.160 4.189 4.350 -0.001 0.000 0.269 38 T C 1.719 176.580 174.700 0.269 0.000 1.054 38 T CA 2.062 64.279 62.100 0.196 0.000 1.135 38 T CB -1.895 67.074 68.868 0.169 0.000 0.869 38 T HN 0.256 nan 8.240 nan 0.000 0.466 39 T N -0.040 114.725 114.554 0.351 0.000 3.007 39 T HA 0.055 4.405 4.350 -0.001 0.000 0.270 39 T C 1.765 176.815 174.700 0.583 0.000 1.107 39 T CA 0.649 63.034 62.100 0.475 0.000 1.118 39 T CB -0.457 68.636 68.868 0.375 0.000 0.889 39 T HN 0.457 nan 8.240 nan 0.000 0.506 40 K N 1.287 121.932 120.400 0.410 0.000 2.288 40 K HA -0.042 4.278 4.320 -0.001 0.000 0.201 40 K C 2.642 179.341 176.600 0.165 0.000 1.048 40 K CA 1.434 57.852 56.287 0.220 0.000 0.956 40 K CB -0.438 32.101 32.500 0.064 0.000 0.746 40 K HN 0.676 nan 8.250 nan 0.000 0.461 41 T N -1.500 113.127 114.554 0.121 0.000 2.897 41 T HA -0.195 4.155 4.350 -0.001 0.000 0.271 41 T C 1.476 176.052 174.700 -0.208 0.000 1.084 41 T CA 1.114 63.166 62.100 -0.081 0.000 1.123 41 T CB -0.329 68.413 68.868 -0.210 0.000 0.865 41 T HN 0.221 nan 8.240 nan 0.000 0.496 42 Y N -0.457 119.893 120.300 0.084 0.000 2.462 42 Y HA 0.453 5.003 4.550 -0.001 0.000 0.261 42 Y C 0.476 176.162 175.900 -0.356 0.000 1.146 42 Y CA -0.847 57.186 58.100 -0.112 0.000 1.283 42 Y CB 0.374 38.722 38.460 -0.187 0.000 1.090 42 Y HN 0.223 nan 8.280 nan 0.000 0.526 43 F N 0.569 120.478 119.950 -0.068 0.000 2.761 43 F HA 0.338 4.864 4.527 -0.001 0.000 0.367 43 F C -1.822 173.845 175.800 -0.222 0.000 1.386 43 F CA -2.174 55.596 58.000 -0.384 0.000 1.177 43 F CB 0.701 39.242 39.000 -0.764 0.000 1.092 43 F HN -0.119 nan 8.300 nan 0.000 0.517 44 P HA -0.161 nan 4.420 nan 0.000 0.234 44 P C 0.983 178.388 177.300 0.175 0.000 1.167 44 P CA 1.420 64.581 63.100 0.102 0.000 0.763 44 P CB -0.172 31.566 31.700 0.063 0.000 0.835 45 H N -3.207 115.935 119.070 0.121 0.000 2.551 45 H HA 0.230 4.786 4.556 -0.001 0.000 0.271 45 H C 0.054 175.583 175.328 0.336 0.000 0.984 45 H CA -0.590 55.569 56.048 0.185 0.000 1.164 45 H CB -0.642 29.225 29.762 0.175 0.000 1.437 45 H HN -0.013 nan 8.280 nan 0.000 0.550 46 F N 2.080 121.883 119.950 -0.245 0.000 2.399 46 F HA 0.257 4.784 4.527 -0.000 0.000 0.328 46 F C 0.497 176.220 175.800 -0.129 0.000 1.084 46 F CA -1.646 56.230 58.000 -0.205 0.000 1.053 46 F CB 1.322 40.177 39.000 -0.241 0.000 1.209 46 F HN -0.023 nan 8.300 nan 0.000 0.502 47 D N 2.540 122.946 120.400 0.009 0.000 2.313 47 D HA 0.204 4.844 4.640 -0.001 0.000 0.239 47 D C 0.240 176.535 176.300 -0.009 0.000 1.142 47 D CA 0.079 54.070 54.000 -0.014 0.000 0.847 47 D CB 0.685 41.458 40.800 -0.045 0.000 1.082 47 D HN 0.496 nan 8.370 nan 0.000 0.480 48 L N 2.615 123.816 121.223 -0.036 0.000 2.628 48 L HA 0.079 4.419 4.340 -0.001 0.000 0.229 48 L C 1.091 177.961 176.870 0.001 0.000 1.137 48 L CA -0.251 54.537 54.840 -0.088 0.000 0.909 48 L CB -0.183 41.703 42.059 -0.288 0.000 1.137 48 L HN 0.322 nan 8.230 nan 0.000 0.470 49 S N -1.686 114.023 115.700 0.015 0.000 2.576 49 S HA -0.029 4.441 4.470 -0.001 0.000 0.272 49 S C 0.075 174.725 174.600 0.084 0.000 1.352 49 S CA -0.457 57.774 58.200 0.051 0.000 1.021 49 S CB 0.427 63.647 63.200 0.034 0.000 0.887 49 S HN 0.269 nan 8.310 nan 0.000 0.542 50 H N 0.590 119.677 119.070 0.028 0.000 2.929 50 H HA 0.419 4.974 4.556 -0.000 0.000 0.317 50 H C 1.490 176.833 175.328 0.026 0.000 1.031 50 H CA 1.363 57.433 56.048 0.036 0.000 1.466 50 H CB -0.107 29.672 29.762 0.030 0.000 1.482 50 H HN 1.100 nan 8.280 nan 0.000 0.561 51 G N 2.869 111.376 108.800 -0.489 0.000 2.234 51 G HA2 -0.305 3.655 3.960 -0.001 0.000 0.235 51 G HA3 -0.305 3.655 3.960 -0.001 0.000 0.235 51 G C 0.538 175.348 174.900 -0.150 0.000 0.997 51 G CA 0.245 45.135 45.100 -0.350 0.000 0.623 51 G HN 0.931 nan 8.290 nan 0.000 0.514 52 S N 0.916 116.560 115.700 -0.094 0.000 2.810 52 S HA 0.340 4.810 4.470 -0.001 0.000 0.329 52 S C 1.850 176.414 174.600 -0.060 0.000 1.231 52 S CA 0.929 59.094 58.200 -0.059 0.000 1.042 52 S CB 0.665 63.847 63.200 -0.029 0.000 0.756 52 S HN 1.761 nan 8.310 nan 0.000 0.504 53 A N 4.822 127.596 122.820 -0.077 0.000 2.014 53 A HA -0.039 4.280 4.320 -0.001 0.000 0.218 53 A C 2.107 179.637 177.584 -0.091 0.000 1.163 53 A CA 1.191 53.185 52.037 -0.072 0.000 0.652 53 A CB -0.387 18.572 19.000 -0.068 0.000 0.808 53 A HN 0.947 nan 8.150 nan 0.000 0.449 54 Q N -0.425 119.271 119.800 -0.174 0.000 2.119 54 Q HA -0.099 4.241 4.340 -0.001 0.000 0.201 54 Q C 2.090 178.033 176.000 -0.095 0.000 0.972 54 Q CA 1.545 57.133 55.803 -0.359 0.000 0.847 54 Q CB -0.324 27.904 28.738 -0.850 0.000 0.903 54 Q HN 0.495 nan 8.270 nan 0.000 0.433 55 V N 1.404 121.352 119.914 0.056 0.000 2.261 55 V HA -0.282 3.838 4.120 -0.001 0.000 0.246 55 V C 2.288 178.494 176.094 0.186 0.000 1.047 55 V CA 1.792 64.240 62.300 0.248 0.000 1.015 55 V CB -0.578 31.372 31.823 0.211 0.000 0.642 55 V HN 0.316 nan 8.190 nan 0.000 0.446 56 K N 0.028 120.478 120.400 0.083 0.000 2.059 56 K HA -0.238 4.081 4.320 -0.001 0.000 0.212 56 K C 2.080 178.715 176.600 0.059 0.000 1.050 56 K CA 2.050 58.364 56.287 0.044 0.000 0.927 56 K CB -0.623 31.875 32.500 -0.005 0.000 0.714 56 K HN 0.551 nan 8.250 nan 0.000 0.447 57 G N -1.101 107.743 108.800 0.072 0.000 2.453 57 G HA2 -0.225 3.735 3.960 -0.001 0.000 0.215 57 G HA3 -0.225 3.735 3.960 -0.001 0.000 0.215 57 G C 1.280 176.282 174.900 0.171 0.000 1.147 57 G CA 0.756 45.906 45.100 0.083 0.000 0.802 57 G HN 0.382 nan 8.290 nan 0.000 0.535 58 H N 0.958 120.124 119.070 0.160 0.000 2.353 58 H HA 0.004 4.559 4.556 -0.001 0.000 0.300 58 H C 2.704 178.141 175.328 0.181 0.000 1.090 58 H CA 1.811 58.015 56.048 0.260 0.000 1.327 58 H CB -0.551 29.504 29.762 0.488 0.000 1.383 58 H HN 0.215 nan 8.280 nan 0.000 0.508 59 G N 0.173 109.018 108.800 0.074 0.000 2.469 59 G HA2 -0.369 3.590 3.960 -0.001 0.000 0.219 59 G HA3 -0.369 3.590 3.960 -0.001 0.000 0.219 59 G C 1.785 176.680 174.900 -0.008 0.000 1.150 59 G CA 1.192 46.297 45.100 0.008 0.000 0.763 59 G HN 0.413 nan 8.290 nan 0.000 0.561 60 K N 0.633 121.040 120.400 0.012 0.000 2.097 60 K HA -0.033 4.286 4.320 -0.001 0.000 0.205 60 K C 2.455 179.068 176.600 0.022 0.000 1.050 60 K CA 1.097 57.392 56.287 0.013 0.000 0.938 60 K CB -0.028 32.476 32.500 0.008 0.000 0.718 60 K HN 0.086 nan 8.250 nan 0.000 0.442 61 K N 0.197 120.603 120.400 0.010 0.000 2.057 61 K HA -0.049 4.271 4.320 -0.001 0.000 0.206 61 K C 2.145 178.753 176.600 0.013 0.000 1.050 61 K CA 1.181 57.485 56.287 0.028 0.000 0.935 61 K CB -0.620 31.913 32.500 0.055 0.000 0.715 61 K HN 0.043 nan 8.250 nan 0.000 0.439 62 V N 2.012 121.884 119.914 -0.070 0.000 2.255 62 V HA -0.275 3.844 4.120 -0.001 0.000 0.247 62 V C 2.558 178.698 176.094 0.077 0.000 1.051 62 V CA 2.095 64.379 62.300 -0.026 0.000 1.018 62 V CB -0.923 30.834 31.823 -0.110 0.000 0.641 62 V HN 0.315 nan 8.190 nan 0.000 0.445 63 A N 0.054 122.942 122.820 0.113 0.000 1.873 63 A HA -0.314 4.006 4.320 -0.001 0.000 0.218 63 A C 2.003 179.749 177.584 0.271 0.000 1.193 63 A CA 2.315 54.498 52.037 0.242 0.000 0.629 63 A CB -0.808 18.298 19.000 0.177 0.000 0.826 63 A HN 0.594 nan 8.150 nan 0.000 0.447 64 D N -0.045 120.453 120.400 0.164 0.000 2.144 64 D HA -0.065 4.574 4.640 -0.001 0.000 0.199 64 D C 2.244 178.641 176.300 0.161 0.000 0.984 64 D CA 1.459 55.553 54.000 0.157 0.000 0.834 64 D CB -0.503 40.359 40.800 0.104 0.000 0.955 64 D HN 0.460 nan 8.370 nan 0.000 0.465 65 A N 1.088 123.985 122.820 0.129 0.000 1.865 65 A HA -0.157 4.163 4.320 -0.001 0.000 0.217 65 A C 2.446 180.088 177.584 0.097 0.000 1.191 65 A CA 1.072 53.172 52.037 0.104 0.000 0.623 65 A CB -0.908 18.142 19.000 0.083 0.000 0.826 65 A HN 0.192 nan 8.150 nan 0.000 0.444 66 L N -0.690 120.591 121.223 0.097 0.000 2.042 66 L HA -0.192 4.147 4.340 -0.001 0.000 0.210 66 L C 2.814 179.673 176.870 -0.018 0.000 1.076 66 L CA 1.806 56.635 54.840 -0.017 0.000 0.749 66 L CB -1.118 40.882 42.059 -0.097 0.000 0.893 66 L HN 0.367 nan 8.230 nan 0.000 0.432 67 T N -0.412 114.312 114.554 0.283 0.000 2.653 67 T HA -0.263 4.087 4.350 -0.001 0.000 0.268 67 T C 1.676 176.493 174.700 0.195 0.000 1.035 67 T CA 2.085 64.423 62.100 0.397 0.000 1.154 67 T CB -0.463 68.665 68.868 0.434 0.000 0.862 67 T HN 0.363 nan 8.240 nan 0.000 0.441 68 N N 1.300 120.109 118.700 0.182 0.000 2.244 68 N HA 0.017 4.757 4.740 -0.001 0.000 0.183 68 N C 1.840 177.486 175.510 0.227 0.000 1.016 68 N CA 1.268 54.447 53.050 0.216 0.000 0.866 68 N CB -0.387 38.212 38.487 0.187 0.000 0.980 68 N HN 0.364 nan 8.380 nan 0.000 0.430 69 A N 0.237 123.146 122.820 0.148 0.000 1.858 69 A HA -0.069 4.251 4.320 -0.001 0.000 0.216 69 A C 2.379 180.078 177.584 0.191 0.000 1.190 69 A CA 1.808 53.947 52.037 0.170 0.000 0.617 69 A CB -1.064 18.010 19.000 0.123 0.000 0.827 69 A HN 0.156 nan 8.150 nan 0.000 0.443 70 V N 0.165 120.112 119.914 0.054 0.000 2.231 70 V HA -0.324 3.795 4.120 -0.001 0.000 0.248 70 V C 3.062 179.121 176.094 -0.059 0.000 1.054 70 V CA 2.247 64.469 62.300 -0.129 0.000 1.015 70 V CB -1.567 30.088 31.823 -0.279 0.000 0.638 70 V HN 0.631 nan 8.190 nan 0.000 0.444 71 A N -0.665 122.128 122.820 -0.045 0.000 1.986 71 A HA -0.253 4.067 4.320 -0.001 0.000 0.220 71 A C 1.609 178.950 177.584 -0.405 0.000 1.171 71 A CA 2.206 54.124 52.037 -0.198 0.000 0.640 71 A CB -0.712 18.152 19.000 -0.226 0.000 0.811 71 A HN 0.812 nan 8.150 nan 0.000 0.451 72 H N -2.048 117.047 119.070 0.041 0.000 2.502 72 H HA 0.340 4.896 4.556 -0.001 0.000 0.268 72 H C 1.089 176.447 175.328 0.049 0.000 1.177 72 H CA 0.185 56.257 56.048 0.039 0.000 0.961 72 H CB 0.594 30.379 29.762 0.038 0.000 1.737 72 H HN 0.144 nan 8.280 nan 0.000 0.569 73 V N 0.237 120.201 119.914 0.084 0.000 2.469 73 V HA -0.253 3.867 4.120 -0.001 0.000 0.251 73 V C 1.139 177.288 176.094 0.091 0.000 1.064 73 V CA 2.197 64.560 62.300 0.104 0.000 1.066 73 V CB 0.075 31.929 31.823 0.052 0.000 0.667 73 V HN 0.552 nan 8.190 nan 0.000 0.461 74 D N -0.533 119.911 120.400 0.073 0.000 2.347 74 D HA 0.052 4.692 4.640 -0.001 0.000 0.213 74 D C 0.617 176.957 176.300 0.067 0.000 0.985 74 D CA 0.778 54.814 54.000 0.060 0.000 0.879 74 D CB 0.109 40.935 40.800 0.043 0.000 0.919 74 D HN 0.479 nan 8.370 nan 0.000 0.526 75 D N -0.152 120.305 120.400 0.095 0.000 2.968 75 D HA 0.107 4.747 4.640 -0.001 0.000 0.301 75 D C 0.909 177.246 176.300 0.062 0.000 1.226 75 D CA -0.155 53.887 54.000 0.069 0.000 0.746 75 D CB 0.091 40.926 40.800 0.058 0.000 1.278 75 D HN -0.094 nan 8.370 nan 0.000 0.544 76 M N 0.727 120.361 119.600 0.057 0.000 2.159 76 M HA 0.005 4.485 4.480 -0.001 0.000 0.263 76 M C -1.102 175.196 176.300 -0.004 0.000 1.063 76 M CA 1.688 57.009 55.300 0.035 0.000 1.110 76 M CB -0.252 32.363 32.600 0.024 0.000 1.374 76 M HN 0.033 nan 8.290 nan 0.000 0.411 77 P HA -0.087 nan 4.420 nan 0.000 0.217 77 P C 0.655 177.945 177.300 -0.018 0.000 1.151 77 P CA 1.318 64.406 63.100 -0.020 0.000 0.828 77 P CB -0.225 31.465 31.700 -0.017 0.000 0.788 78 N N 0.037 118.725 118.700 -0.020 0.000 2.092 78 N HA -0.102 4.638 4.740 -0.001 0.000 0.189 78 N C 1.755 177.228 175.510 -0.061 0.000 1.040 78 N CA 1.566 54.595 53.050 -0.034 0.000 0.845 78 N CB -1.048 37.416 38.487 -0.038 0.000 1.017 78 N HN -0.100 nan 8.380 nan 0.000 0.426 79 A N 0.100 122.862 122.820 -0.096 0.000 2.032 79 A HA -0.075 4.245 4.320 -0.001 0.000 0.221 79 A C 1.714 179.266 177.584 -0.053 0.000 1.165 79 A CA 1.184 53.136 52.037 -0.142 0.000 0.645 79 A CB -0.572 18.327 19.000 -0.169 0.000 0.807 79 A HN 0.409 nan 8.150 nan 0.000 0.453 80 L N -1.080 120.128 121.223 -0.024 0.000 2.910 80 L HA 0.139 4.479 4.340 -0.001 0.000 0.252 80 L C 2.057 178.932 176.870 0.009 0.000 1.195 80 L CA 0.370 55.209 54.840 -0.002 0.000 1.003 80 L CB 0.198 42.248 42.059 -0.015 0.000 1.328 80 L HN 0.387 nan 8.230 nan 0.000 0.540 81 S N 1.026 116.728 115.700 0.003 0.000 2.374 81 S HA -0.236 4.234 4.470 -0.001 0.000 0.227 81 S C 2.138 176.761 174.600 0.038 0.000 1.037 81 S CA 1.851 60.060 58.200 0.015 0.000 1.024 81 S CB 0.175 63.379 63.200 0.008 0.000 0.861 81 S HN 0.542 nan 8.310 nan 0.000 0.456 82 A N 1.000 123.846 122.820 0.043 0.000 1.929 82 A HA 0.179 4.499 4.320 -0.001 0.000 0.216 82 A C 2.218 179.858 177.584 0.094 0.000 1.176 82 A CA 0.958 53.032 52.037 0.061 0.000 0.628 82 A CB -0.604 18.427 19.000 0.051 0.000 0.816 82 A HN 0.558 nan 8.150 nan 0.000 0.444 83 L N 0.330 121.622 121.223 0.115 0.000 2.093 83 L HA -0.154 4.186 4.340 -0.001 0.000 0.208 83 L C 3.060 180.094 176.870 0.272 0.000 1.085 83 L CA 1.740 56.710 54.840 0.217 0.000 0.755 83 L CB -0.418 41.753 42.059 0.186 0.000 0.904 83 L HN 0.674 nan 8.230 nan 0.000 0.435 84 S N -1.069 114.707 115.700 0.126 0.000 2.371 84 S HA -0.180 4.290 4.470 -0.001 0.000 0.224 84 S C 1.563 176.185 174.600 0.036 0.000 1.029 84 S CA 1.054 59.303 58.200 0.081 0.000 0.978 84 S CB -0.301 62.908 63.200 0.015 0.000 0.833 84 S HN 0.347 nan 8.310 nan 0.000 0.466 85 D N 1.540 121.963 120.400 0.038 0.000 2.123 85 D HA -0.078 4.562 4.640 -0.001 0.000 0.196 85 D C 1.914 178.217 176.300 0.004 0.000 0.992 85 D CA 1.171 55.194 54.000 0.039 0.000 0.833 85 D CB -0.494 40.389 40.800 0.138 0.000 0.954 85 D HN 0.390 nan 8.370 nan 0.000 0.455 86 L N 0.400 121.651 121.223 0.047 0.000 1.994 86 L HA -0.182 4.158 4.340 -0.001 0.000 0.208 86 L C 2.154 178.977 176.870 -0.078 0.000 1.071 86 L CA 1.856 56.693 54.840 -0.005 0.000 0.745 86 L CB -0.442 41.619 42.059 0.004 0.000 0.892 86 L HN 0.014 nan 8.230 nan 0.000 0.431 87 H N -0.904 118.176 119.070 0.018 0.000 2.423 87 H HA 0.030 4.586 4.556 -0.000 0.000 0.297 87 H C 2.039 177.245 175.328 -0.203 0.000 1.075 87 H CA 1.285 57.377 56.048 0.074 0.000 1.342 87 H CB -0.250 29.718 29.762 0.343 0.000 1.395 87 H HN 0.514 nan 8.280 nan 0.000 0.530 88 A N 0.049 122.651 122.820 -0.363 0.000 1.878 88 A HA -0.069 4.251 4.320 -0.001 0.000 0.213 88 A C 1.461 178.625 177.584 -0.700 0.000 1.192 88 A CA 1.040 52.459 52.037 -1.031 0.000 0.619 88 A CB -0.038 18.431 19.000 -0.884 0.000 0.837 88 A HN 0.432 nan 8.150 nan 0.000 0.446 89 H N -1.455 117.488 119.070 -0.211 0.000 2.595 89 H HA 0.191 4.747 4.556 -0.000 0.000 0.265 89 H C 1.673 176.934 175.328 -0.111 0.000 0.953 89 H CA 1.193 57.155 56.048 -0.144 0.000 1.197 89 H CB 0.488 30.197 29.762 -0.088 0.000 1.438 89 H HN 0.568 nan 8.280 nan 0.000 0.531 90 K N 0.803 121.194 120.400 -0.016 0.000 2.313 90 K HA 0.128 4.448 4.320 -0.001 0.000 0.215 90 K C 1.897 178.459 176.600 -0.063 0.000 1.109 90 K CA 0.014 56.279 56.287 -0.037 0.000 0.895 90 K CB 0.355 32.830 32.500 -0.041 0.000 1.234 90 K HN -0.022 nan 8.250 nan 0.000 0.463 91 L N 0.899 122.066 121.223 -0.093 0.000 2.027 91 L HA 0.019 4.358 4.340 -0.001 0.000 0.206 91 L C 0.639 177.516 176.870 0.011 0.000 1.074 91 L CA 1.016 55.815 54.840 -0.070 0.000 0.745 91 L CB -0.406 41.558 42.059 -0.159 0.000 0.898 91 L HN 0.328 nan 8.230 nan 0.000 0.433 92 R N -0.547 119.929 120.500 -0.040 0.000 3.423 92 R HA -0.123 4.216 4.340 -0.001 0.000 0.271 92 R C -0.655 175.775 176.300 0.217 0.000 1.093 92 R CA -0.175 55.918 56.100 -0.012 0.000 0.730 92 R CB -2.095 28.197 30.300 -0.012 0.000 1.190 92 R HN 0.118 nan 8.270 nan 0.000 0.437 93 V N 1.018 121.077 119.914 0.243 0.000 2.572 93 V HA 0.007 4.127 4.120 -0.001 0.000 0.291 93 V C 1.210 177.510 176.094 0.342 0.000 1.039 93 V CA -0.163 62.180 62.300 0.071 0.000 1.055 93 V CB 1.136 32.861 31.823 -0.163 0.000 0.969 93 V HN 0.174 nan 8.190 nan 0.000 0.482 94 D N 5.925 126.489 120.400 0.273 0.000 2.493 94 D HA 0.029 4.669 4.640 -0.001 0.000 0.240 94 D C -1.517 174.892 176.300 0.182 0.000 1.142 94 D CA -1.152 52.998 54.000 0.251 0.000 0.872 94 D CB 1.813 42.755 40.800 0.236 0.000 1.173 94 D HN 0.270 nan 8.370 nan 0.000 0.467 95 P HA -0.196 nan 4.420 nan 0.000 0.217 95 P C 1.421 178.771 177.300 0.084 0.000 1.148 95 P CA 1.137 64.204 63.100 -0.055 0.000 0.834 95 P CB 0.090 31.642 31.700 -0.246 0.000 0.783 96 V N -3.156 116.788 119.914 0.051 0.000 3.026 96 V HA -0.156 3.964 4.120 -0.001 0.000 0.265 96 V C 1.610 177.706 176.094 0.004 0.000 1.121 96 V CA 1.780 64.092 62.300 0.020 0.000 1.142 96 V CB -1.248 30.580 31.823 0.009 0.000 0.730 96 V HN 0.130 nan 8.190 nan 0.000 0.503 97 N N 0.060 118.778 118.700 0.029 0.000 2.395 97 N HA 0.064 4.804 4.740 -0.001 0.000 0.175 97 N C 1.512 176.935 175.510 -0.145 0.000 1.029 97 N CA 1.258 54.254 53.050 -0.091 0.000 0.897 97 N CB -0.203 38.182 38.487 -0.170 0.000 0.991 97 N HN 0.573 nan 8.380 nan 0.000 0.441 98 F N 2.226 122.096 119.950 -0.132 0.000 2.202 98 F HA -0.183 4.344 4.527 -0.001 0.000 0.301 98 F C 2.476 178.202 175.800 -0.123 0.000 1.082 98 F CA 1.134 59.052 58.000 -0.136 0.000 1.313 98 F CB -0.279 38.620 39.000 -0.168 0.000 1.024 98 F HN 0.057 nan 8.300 nan 0.000 0.495 99 K N 1.057 121.473 120.400 0.026 0.000 2.025 99 K HA -0.105 4.214 4.320 -0.001 0.000 0.207 99 K C 1.759 178.306 176.600 -0.089 0.000 1.049 99 K CA 1.503 57.768 56.287 -0.036 0.000 0.933 99 K CB -0.648 31.810 32.500 -0.069 0.000 0.714 99 K HN 0.289 nan 8.250 nan 0.000 0.438 100 L N 0.459 121.565 121.223 -0.196 0.000 2.046 100 L HA -0.104 4.236 4.340 -0.001 0.000 0.208 100 L C 2.482 179.293 176.870 -0.099 0.000 1.077 100 L CA 0.711 55.349 54.840 -0.337 0.000 0.747 100 L CB -0.722 41.010 42.059 -0.544 0.000 0.896 100 L HN 0.235 nan 8.230 nan 0.000 0.432 101 L N -0.467 120.696 121.223 -0.101 0.000 2.083 101 L HA -0.136 4.203 4.340 -0.001 0.000 0.209 101 L C 2.574 179.429 176.870 -0.024 0.000 1.083 101 L CA 1.673 56.466 54.840 -0.077 0.000 0.752 101 L CB -0.620 41.350 42.059 -0.149 0.000 0.899 101 L HN 0.056 nan 8.230 nan 0.000 0.433 102 S N -1.281 114.415 115.700 -0.006 0.000 2.370 102 S HA -0.275 4.195 4.470 -0.001 0.000 0.226 102 S C 1.930 176.576 174.600 0.077 0.000 1.033 102 S CA 1.481 59.699 58.200 0.029 0.000 1.011 102 S CB -0.548 62.670 63.200 0.029 0.000 0.852 102 S HN 0.785 nan 8.310 nan 0.000 0.457 103 H N 0.424 119.498 119.070 0.006 0.000 2.321 103 H HA -0.042 4.513 4.556 -0.000 0.000 0.300 103 H C 2.184 177.547 175.328 0.058 0.000 1.087 103 H CA 1.867 57.944 56.048 0.049 0.000 1.319 103 H CB -0.795 29.001 29.762 0.057 0.000 1.379 103 H HN 0.361 nan 8.280 nan 0.000 0.501 104 C N 0.111 119.359 119.300 -0.087 0.000 2.411 104 C HA -0.078 4.382 4.460 -0.001 0.000 0.279 104 C C 2.787 177.700 174.990 -0.127 0.000 1.288 104 C CA 0.832 59.772 59.018 -0.130 0.000 1.764 104 C CB -1.209 26.528 27.740 -0.004 0.000 1.974 104 C HN 0.588 nan 8.230 nan 0.000 0.498 105 L N -0.062 121.120 121.223 -0.068 0.000 2.109 105 L HA 0.020 4.360 4.340 -0.001 0.000 0.207 105 L C 2.129 178.963 176.870 -0.060 0.000 1.086 105 L CA 1.577 56.403 54.840 -0.023 0.000 0.760 105 L CB -0.881 41.198 42.059 0.032 0.000 0.910 105 L HN 0.164 nan 8.230 nan 0.000 0.437 106 L N -1.560 119.609 121.223 -0.090 0.000 2.109 106 L HA -0.083 4.257 4.340 -0.001 0.000 0.207 106 L C 2.411 179.055 176.870 -0.377 0.000 1.086 106 L CA 1.276 56.028 54.840 -0.147 0.000 0.760 106 L CB -0.547 41.503 42.059 -0.014 0.000 0.910 106 L HN 0.046 nan 8.230 nan 0.000 0.437 107 V N -1.103 118.605 119.914 -0.343 0.000 2.407 107 V HA -0.284 3.835 4.120 -0.001 0.000 0.248 107 V C 2.374 178.275 176.094 -0.321 0.000 1.055 107 V CA 2.147 64.232 62.300 -0.359 0.000 1.049 107 V CB -0.871 30.733 31.823 -0.366 0.000 0.662 107 V HN 0.486 nan 8.190 nan 0.000 0.455 108 T N 0.109 114.515 114.554 -0.247 0.000 2.812 108 T HA -0.019 4.331 4.350 -0.001 0.000 0.264 108 T C 1.919 176.458 174.700 -0.270 0.000 1.042 108 T CA 1.137 63.130 62.100 -0.178 0.000 1.140 108 T CB -0.213 68.582 68.868 -0.120 0.000 0.870 108 T HN 0.254 nan 8.240 nan 0.000 0.445 109 L N 0.897 121.916 121.223 -0.340 0.000 2.042 109 L HA -0.176 4.163 4.340 -0.001 0.000 0.210 109 L C 3.069 179.618 176.870 -0.535 0.000 1.076 109 L CA 1.472 56.081 54.840 -0.385 0.000 0.749 109 L CB -0.814 41.113 42.059 -0.220 0.000 0.893 109 L HN 0.273 nan 8.230 nan 0.000 0.432 110 A N 0.122 122.424 122.820 -0.862 0.000 1.865 110 A HA -0.199 4.120 4.320 -0.001 0.000 0.217 110 A C 2.473 179.801 177.584 -0.426 0.000 1.191 110 A CA 1.879 53.349 52.037 -0.945 0.000 0.623 110 A CB -0.749 17.648 19.000 -1.005 0.000 0.826 110 A HN 0.422 nan 8.150 nan 0.000 0.444 111 A N -2.038 120.548 122.820 -0.390 0.000 2.121 111 A HA -0.119 4.200 4.320 -0.001 0.000 0.218 111 A C 1.911 179.160 177.584 -0.559 0.000 1.154 111 A CA 1.482 53.288 52.037 -0.385 0.000 0.679 111 A CB -0.649 18.134 19.000 -0.362 0.000 0.795 111 A HN 0.721 nan 8.150 nan 0.000 0.458 112 H N -1.769 117.097 119.070 -0.339 0.000 2.681 112 H HA 0.296 4.852 4.556 -0.001 0.000 0.268 112 H C 0.113 175.316 175.328 -0.209 0.000 0.967 112 H CA 0.223 56.077 56.048 -0.324 0.000 1.233 112 H CB 0.389 29.737 29.762 -0.689 0.000 1.445 112 H HN 0.289 nan 8.280 nan 0.000 0.494 113 L N 3.968 125.123 121.223 -0.113 0.000 2.843 113 L HA 0.173 4.512 4.340 -0.001 0.000 0.234 113 L C -1.469 175.413 176.870 0.020 0.000 1.264 113 L CA -1.222 53.608 54.840 -0.017 0.000 1.052 113 L CB 0.844 42.918 42.059 0.024 0.000 1.372 113 L HN -0.018 nan 8.230 nan 0.000 0.466 114 P HA -0.220 nan 4.420 nan 0.000 0.218 114 P C 1.195 178.526 177.300 0.052 0.000 1.146 114 P CA 1.389 64.497 63.100 0.014 0.000 0.813 114 P CB 0.538 32.223 31.700 -0.025 0.000 0.778 115 A N 0.515 123.362 122.820 0.046 0.000 1.997 115 A HA -0.026 4.293 4.320 -0.001 0.000 0.212 115 A C 1.930 179.553 177.584 0.064 0.000 1.178 115 A CA 0.648 52.713 52.037 0.046 0.000 0.698 115 A CB -0.347 18.670 19.000 0.028 0.000 0.842 115 A HN 0.186 nan 8.150 nan 0.000 0.458 116 E N -1.205 119.050 120.200 0.091 0.000 2.474 116 E HA 0.082 4.432 4.350 -0.001 0.000 0.195 116 E C -0.097 176.598 176.600 0.158 0.000 1.039 116 E CA -0.243 56.218 56.400 0.102 0.000 0.881 116 E CB -0.313 29.442 29.700 0.091 0.000 0.970 116 E HN 0.430 nan 8.360 nan 0.000 0.486 117 F N 3.015 122.972 119.950 0.013 0.000 2.871 117 F HA 0.224 4.751 4.527 -0.000 0.000 0.317 117 F C 0.176 176.002 175.800 0.044 0.000 1.193 117 F CA -0.353 57.657 58.000 0.016 0.000 1.311 117 F CB -0.161 38.824 39.000 -0.026 0.000 1.380 117 F HN -0.304 nan 8.300 nan 0.000 0.557 118 T N 2.650 117.127 114.554 -0.129 0.000 2.856 118 T HA 0.039 4.388 4.350 -0.001 0.000 0.306 118 T C -1.210 173.346 174.700 -0.240 0.000 1.062 118 T CA -0.788 61.235 62.100 -0.129 0.000 1.083 118 T CB 1.215 70.044 68.868 -0.063 0.000 0.984 118 T HN 0.128 nan 8.240 nan 0.000 0.542 119 P HA -0.086 nan 4.420 nan 0.000 0.215 119 P C 1.186 178.391 177.300 -0.159 0.000 1.153 119 P CA 1.093 64.096 63.100 -0.163 0.000 0.853 119 P CB 0.024 31.661 31.700 -0.105 0.000 0.788 120 A N -0.781 121.973 122.820 -0.111 0.000 1.898 120 A HA -0.132 4.188 4.320 -0.001 0.000 0.216 120 A C 2.358 179.902 177.584 -0.067 0.000 1.181 120 A CA 1.628 53.619 52.037 -0.077 0.000 0.620 120 A CB -1.628 17.342 19.000 -0.049 0.000 0.819 120 A HN 0.031 nan 8.150 nan 0.000 0.442 121 V N -0.308 119.553 119.914 -0.089 0.000 2.427 121 V HA -0.290 3.829 4.120 -0.001 0.000 0.248 121 V C 2.426 178.484 176.094 -0.060 0.000 1.051 121 V CA 2.247 64.515 62.300 -0.053 0.000 1.048 121 V CB -0.999 30.812 31.823 -0.021 0.000 0.666 121 V HN 0.873 nan 8.190 nan 0.000 0.456 122 H N 0.026 118.847 119.070 -0.416 0.000 2.387 122 H HA -0.163 4.393 4.556 -0.000 0.000 0.299 122 H C 2.175 177.443 175.328 -0.100 0.000 1.099 122 H CA 1.388 57.154 56.048 -0.470 0.000 1.315 122 H CB 0.166 29.358 29.762 -0.949 0.000 1.380 122 H HN 0.437 nan 8.280 nan 0.000 0.513 123 A N 0.126 122.942 122.820 -0.007 0.000 1.898 123 A HA -0.086 4.234 4.320 -0.001 0.000 0.214 123 A C 2.522 180.144 177.584 0.063 0.000 1.183 123 A CA 1.144 53.180 52.037 -0.003 0.000 0.622 123 A CB -0.442 18.518 19.000 -0.066 0.000 0.824 123 A HN 0.513 nan 8.150 nan 0.000 0.444 124 S N 0.369 116.103 115.700 0.056 0.000 2.419 124 S HA -0.064 4.406 4.470 -0.001 0.000 0.233 124 S C 1.760 176.447 174.600 0.144 0.000 1.016 124 S CA 1.269 59.514 58.200 0.074 0.000 0.974 124 S CB -0.425 62.798 63.200 0.039 0.000 0.786 124 S HN 0.479 nan 8.310 nan 0.000 0.492 125 L N 1.569 122.903 121.223 0.185 0.000 2.044 125 L HA -0.099 4.241 4.340 -0.001 0.000 0.205 125 L C 2.675 179.713 176.870 0.281 0.000 1.075 125 L CA 1.458 56.460 54.840 0.270 0.000 0.747 125 L CB -0.570 41.678 42.059 0.314 0.000 0.903 125 L HN 0.318 nan 8.230 nan 0.000 0.435 126 D N 0.516 121.067 120.400 0.253 0.000 2.149 126 D HA -0.208 4.432 4.640 -0.001 0.000 0.198 126 D C 2.002 178.379 176.300 0.127 0.000 0.990 126 D CA 1.296 55.413 54.000 0.196 0.000 0.839 126 D CB 0.226 41.174 40.800 0.247 0.000 0.948 126 D HN 0.273 nan 8.370 nan 0.000 0.460 127 K N -0.440 120.033 120.400 0.122 0.000 2.026 127 K HA -0.158 4.162 4.320 -0.001 0.000 0.208 127 K C 2.199 178.858 176.600 0.098 0.000 1.048 127 K CA 1.005 57.344 56.287 0.087 0.000 0.929 127 K CB -0.414 32.137 32.500 0.085 0.000 0.713 127 K HN 0.143 nan 8.250 nan 0.000 0.439 128 F N 2.077 122.026 119.950 -0.002 0.000 2.069 128 F HA -0.181 4.346 4.527 -0.001 0.000 0.298 128 F C 1.797 177.572 175.800 -0.042 0.000 1.113 128 F CA 1.422 59.404 58.000 -0.031 0.000 1.214 128 F CB -0.384 38.590 39.000 -0.044 0.000 0.978 128 F HN -0.102 nan 8.300 nan 0.000 0.474 129 L N -0.163 120.956 121.223 -0.172 0.000 2.141 129 L HA -0.147 4.192 4.340 -0.001 0.000 0.209 129 L C 2.712 179.461 176.870 -0.203 0.000 1.094 129 L CA 1.004 55.679 54.840 -0.275 0.000 0.763 129 L CB -1.112 40.912 42.059 -0.057 0.000 0.908 129 L HN 0.281 nan 8.230 nan 0.000 0.437 130 A N -0.466 122.288 122.820 -0.110 0.000 1.968 130 A HA -0.128 4.192 4.320 -0.001 0.000 0.217 130 A C 2.480 179.979 177.584 -0.140 0.000 1.169 130 A CA 1.709 53.690 52.037 -0.093 0.000 0.638 130 A CB -0.373 18.601 19.000 -0.043 0.000 0.812 130 A HN 0.402 nan 8.150 nan 0.000 0.446 131 S N -0.201 115.403 115.700 -0.160 0.000 2.368 131 S HA -0.103 4.367 4.470 -0.001 0.000 0.224 131 S C 1.825 176.282 174.600 -0.237 0.000 1.029 131 S CA 1.224 59.326 58.200 -0.164 0.000 0.988 131 S CB -0.595 62.537 63.200 -0.113 0.000 0.838 131 S HN 0.285 nan 8.310 nan 0.000 0.462 132 V N 2.292 121.983 119.914 -0.372 0.000 2.287 132 V HA -0.187 3.932 4.120 -0.001 0.000 0.248 132 V C 2.519 178.457 176.094 -0.259 0.000 1.053 132 V CA 2.046 64.123 62.300 -0.372 0.000 1.027 132 V CB -0.949 30.527 31.823 -0.580 0.000 0.646 132 V HN 0.468 nan 8.190 nan 0.000 0.447 133 S N -0.696 114.869 115.700 -0.225 0.000 2.400 133 S HA -0.216 4.254 4.470 -0.001 0.000 0.232 133 S C 2.018 176.376 174.600 -0.403 0.000 1.025 133 S CA 1.915 59.961 58.200 -0.257 0.000 0.993 133 S CB -0.408 62.711 63.200 -0.135 0.000 0.808 133 S HN 0.683 nan 8.310 nan 0.000 0.478 134 T N 2.036 116.421 114.554 -0.282 0.000 2.737 134 T HA -0.032 4.317 4.350 -0.001 0.000 0.265 134 T C 1.980 176.533 174.700 -0.245 0.000 1.038 134 T CA 1.153 63.102 62.100 -0.251 0.000 1.144 134 T CB -0.363 68.405 68.868 -0.166 0.000 0.866 134 T HN 0.191 nan 8.240 nan 0.000 0.434 135 V N 1.739 121.526 119.914 -0.211 0.000 2.261 135 V HA -0.119 4.001 4.120 -0.001 0.000 0.246 135 V C 2.477 178.460 176.094 -0.186 0.000 1.047 135 V CA 1.545 63.747 62.300 -0.163 0.000 1.015 135 V CB -0.689 31.058 31.823 -0.127 0.000 0.642 135 V HN 0.447 nan 8.190 nan 0.000 0.446 136 L N 0.670 121.736 121.223 -0.260 0.000 2.265 136 L HA -0.113 4.226 4.340 -0.001 0.000 0.215 136 L C 2.209 178.890 176.870 -0.315 0.000 1.117 136 L CA 1.835 56.515 54.840 -0.267 0.000 0.782 136 L CB -0.754 41.104 42.059 -0.335 0.000 0.914 136 L HN 0.618 nan 8.230 nan 0.000 0.441 137 T N -5.579 108.676 114.554 -0.498 0.000 3.092 137 T HA 0.048 4.398 4.350 -0.001 0.000 0.258 137 T C 1.637 176.170 174.700 -0.277 0.000 1.031 137 T CA 0.348 62.078 62.100 -0.616 0.000 0.925 137 T CB 0.160 68.403 68.868 -1.042 0.000 1.036 137 T HN 0.283 nan 8.240 nan 0.000 0.544 138 S N 1.544 117.152 115.700 -0.153 0.000 2.481 138 S HA 0.085 4.555 4.470 -0.001 0.000 0.231 138 S C 1.498 176.098 174.600 -0.001 0.000 0.996 138 S CA -0.015 58.136 58.200 -0.082 0.000 0.942 138 S CB -0.268 62.887 63.200 -0.076 0.000 0.768 138 S HN 0.336 nan 8.310 nan 0.000 0.520 139 K N 0.052 120.483 120.400 0.052 0.000 2.455 139 K HA 0.255 4.575 4.320 -0.001 0.000 0.206 139 K C 0.127 176.754 176.600 0.045 0.000 1.027 139 K CA -0.175 56.134 56.287 0.037 0.000 1.113 139 K CB -0.170 32.310 32.500 -0.033 0.000 0.850 139 K HN 0.356 nan 8.250 nan 0.000 0.503 140 Y N 2.080 122.305 120.300 -0.125 0.000 2.274 140 Y HA -0.174 4.376 4.550 -0.000 0.000 0.290 140 Y C 1.289 177.179 175.900 -0.016 0.000 1.145 140 Y CA 0.952 58.995 58.100 -0.095 0.000 1.203 140 Y CB 0.084 38.496 38.460 -0.080 0.000 0.984 140 Y HN 0.190 nan 8.280 nan 0.000 0.533 141 R N 0.000 120.587 120.500 0.144 0.000 2.786 141 R HA 0.000 4.340 4.340 -0.001 0.000 0.208 141 R CA 0.000 56.160 56.100 0.101 0.000 0.921 141 R CB 0.000 30.354 30.300 0.090 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535