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 1ibe_1_A DATA FIRST_RESID 1 DATA SEQUENCE VLSAADKTNV KAAWSKVGGH AGEFGAEALE RMFLGFPTTK TYFPHFDLSH DATA SEQUENCE GSAQVKAHGK KVGDALTLAV GHLDDLPGAL SDLSNLHAHK LRVDPVNFKL DATA SEQUENCE LSHCLLSTLA VHLPNDFTPA VHASLDKFLS 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 0.000 176.107 176.094 0.021 0.000 1.182 1 V CA 0.000 62.309 62.300 0.014 0.000 1.235 1 V CB 0.000 31.828 31.823 0.008 0.000 1.184 2 L N 3.188 124.428 121.223 0.028 0.000 2.454 2 L HA 0.331 4.672 4.340 0.002 0.000 0.284 2 L C 0.687 177.567 176.870 0.016 0.000 1.139 2 L CA 0.334 55.193 54.840 0.031 0.000 0.911 2 L CB 0.516 42.605 42.059 0.051 0.000 1.262 2 L HN 0.848 nan 8.230 nan 0.000 0.453 3 S N 1.669 117.375 115.700 0.011 0.000 2.652 3 S HA 0.443 4.914 4.470 0.002 0.000 0.270 3 S C 1.241 175.841 174.600 0.000 0.000 1.243 3 S CA -0.136 58.067 58.200 0.004 0.000 0.999 3 S CB 1.992 65.194 63.200 0.002 0.000 0.973 3 S HN 0.566 nan 8.310 nan 0.000 0.544 4 A N 1.547 124.365 122.820 -0.003 0.000 1.940 4 A HA 0.113 4.434 4.320 0.002 0.000 0.219 4 A C 2.372 179.951 177.584 -0.009 0.000 1.176 4 A CA 1.890 53.923 52.037 -0.007 0.000 0.631 4 A CB -1.696 17.300 19.000 -0.007 0.000 0.814 4 A HN 1.356 nan 8.150 nan 0.000 0.446 5 A N -0.094 122.722 122.820 -0.007 0.000 1.902 5 A HA -0.186 4.135 4.320 0.002 0.000 0.217 5 A C 1.811 179.390 177.584 -0.008 0.000 1.181 5 A CA 1.783 53.816 52.037 -0.008 0.000 0.623 5 A CB -0.546 18.450 19.000 -0.007 0.000 0.818 5 A HN 0.488 nan 8.150 nan 0.000 0.443 6 D N -0.142 120.255 120.400 -0.004 0.000 2.117 6 D HA -0.121 4.521 4.640 0.002 0.000 0.197 6 D C 1.900 178.191 176.300 -0.015 0.000 0.987 6 D CA 1.338 55.338 54.000 -0.000 0.000 0.829 6 D CB -0.233 40.577 40.800 0.017 0.000 0.961 6 D HN 0.510 nan 8.370 nan 0.000 0.460 7 K N 0.157 120.546 120.400 -0.019 0.000 2.097 7 K HA -0.069 4.253 4.320 0.002 0.000 0.206 7 K C 2.176 178.749 176.600 -0.046 0.000 1.049 7 K CA 1.102 57.364 56.287 -0.042 0.000 0.933 7 K CB -0.153 32.328 32.500 -0.031 0.000 0.717 7 K HN 0.036 nan 8.250 nan 0.000 0.442 8 T N 1.205 115.742 114.554 -0.028 0.000 2.777 8 T HA -0.106 4.246 4.350 0.002 0.000 0.266 8 T C 1.513 176.202 174.700 -0.018 0.000 1.040 8 T CA 1.456 63.543 62.100 -0.022 0.000 1.141 8 T CB -0.333 68.526 68.868 -0.014 0.000 0.868 8 T HN 0.340 nan 8.240 nan 0.000 0.444 9 N N 0.461 119.151 118.700 -0.016 0.000 2.120 9 N HA -0.081 4.661 4.740 0.002 0.000 0.188 9 N C 1.860 177.367 175.510 -0.005 0.000 1.024 9 N CA 0.845 53.890 53.050 -0.007 0.000 0.852 9 N CB -0.198 38.285 38.487 -0.007 0.000 1.003 9 N HN 0.112 nan 8.380 nan 0.000 0.424 10 V N 1.558 121.443 119.914 -0.048 0.000 2.343 10 V HA -0.227 3.895 4.120 0.002 0.000 0.247 10 V C 2.039 178.090 176.094 -0.073 0.000 1.051 10 V CA 1.647 63.875 62.300 -0.119 0.000 1.036 10 V CB -0.369 31.262 31.823 -0.321 0.000 0.654 10 V HN 0.253 nan 8.190 nan 0.000 0.451 11 K N 0.136 120.497 120.400 -0.065 0.000 2.057 11 K HA -0.118 4.203 4.320 0.002 0.000 0.207 11 K C 2.294 178.931 176.600 0.061 0.000 1.049 11 K CA 1.483 57.769 56.287 -0.003 0.000 0.931 11 K CB -0.443 32.042 32.500 -0.025 0.000 0.714 11 K HN 0.477 nan 8.250 nan 0.000 0.440 12 A N 1.366 124.208 122.820 0.037 0.000 1.877 12 A HA -0.123 4.199 4.320 0.002 0.000 0.216 12 A C 2.370 179.997 177.584 0.071 0.000 1.186 12 A CA 1.877 53.941 52.037 0.045 0.000 0.620 12 A CB -0.813 18.203 19.000 0.026 0.000 0.822 12 A HN 0.332 nan 8.150 nan 0.000 0.443 13 A N -1.740 121.135 122.820 0.093 0.000 1.902 13 A HA -0.198 4.124 4.320 0.002 0.000 0.217 13 A C 2.121 179.797 177.584 0.153 0.000 1.181 13 A CA 1.299 53.412 52.037 0.128 0.000 0.623 13 A CB -0.869 18.229 19.000 0.162 0.000 0.818 13 A HN 0.816 nan 8.150 nan 0.000 0.443 14 W N 1.494 122.791 121.300 -0.004 0.000 2.465 14 W HA -0.159 4.504 4.660 0.005 0.000 0.268 14 W C 2.488 179.021 176.519 0.025 0.000 1.242 14 W CA 1.667 59.021 57.345 0.014 0.000 1.248 14 W CB -0.039 29.390 29.460 -0.053 0.000 1.118 14 W HN 0.584 nan 8.180 nan 0.000 0.587 15 S N 0.297 116.051 115.700 0.090 0.000 2.402 15 S HA -0.179 4.292 4.470 0.002 0.000 0.229 15 S C 1.574 176.161 174.600 -0.022 0.000 1.021 15 S CA 1.178 59.396 58.200 0.030 0.000 0.974 15 S CB -0.351 62.874 63.200 0.043 0.000 0.800 15 S HN 0.190 nan 8.310 nan 0.000 0.484 16 K N 0.682 121.073 120.400 -0.016 0.000 2.228 16 K HA 0.186 4.507 4.320 0.002 0.000 0.202 16 K C 1.976 178.564 176.600 -0.020 0.000 1.051 16 K CA 0.844 57.130 56.287 -0.002 0.000 0.960 16 K CB -0.286 32.233 32.500 0.032 0.000 0.743 16 K HN 0.225 nan 8.250 nan 0.000 0.458 17 V N 0.662 120.489 119.914 -0.145 0.000 2.343 17 V HA -0.172 3.949 4.120 0.002 0.000 0.247 17 V C 1.735 177.677 176.094 -0.254 0.000 1.051 17 V CA 1.766 63.920 62.300 -0.242 0.000 1.036 17 V CB -1.158 30.166 31.823 -0.832 0.000 0.654 17 V HN 0.648 nan 8.190 nan 0.000 0.451 18 G N 0.501 109.136 108.800 -0.274 0.000 2.690 18 G HA2 -0.374 3.587 3.960 0.002 0.000 0.334 18 G HA3 -0.374 3.587 3.960 0.002 0.000 0.334 18 G C 1.074 175.805 174.900 -0.282 0.000 1.250 18 G CA 0.599 45.576 45.100 -0.204 0.000 0.994 18 G HN 1.034 nan 8.290 nan 0.000 0.549 19 G N -1.006 107.574 108.800 -0.367 0.000 3.026 19 G HA2 0.303 4.265 3.960 0.002 0.000 0.208 19 G HA3 0.303 4.265 3.960 0.002 0.000 0.208 19 G C 0.980 175.445 174.900 -0.725 0.000 1.169 19 G CA 1.114 45.939 45.100 -0.458 0.000 0.788 19 G HN 0.750 nan 8.290 nan 0.000 0.533 20 H N 0.006 118.747 119.070 -0.548 0.000 2.529 20 H HA 0.301 4.857 4.556 0.001 0.000 0.277 20 H C 2.411 177.173 175.328 -0.945 0.000 1.004 20 H CA 0.343 55.850 56.048 -0.901 0.000 1.167 20 H CB 0.407 29.108 29.762 -1.770 0.000 1.445 20 H HN 0.364 nan 8.280 nan 0.000 0.554 21 A N 0.943 123.474 122.820 -0.481 0.000 1.917 21 A HA -0.161 4.161 4.320 0.002 0.000 0.219 21 A C 2.714 180.265 177.584 -0.056 0.000 1.182 21 A CA 1.848 53.763 52.037 -0.203 0.000 0.633 21 A CB -1.019 18.000 19.000 0.032 0.000 0.819 21 A HN 0.457 nan 8.150 nan 0.000 0.448 22 G N -0.198 108.548 108.800 -0.089 0.000 2.394 22 G HA2 -0.193 3.768 3.960 0.002 0.000 0.215 22 G HA3 -0.193 3.768 3.960 0.002 0.000 0.215 22 G C 1.475 176.351 174.900 -0.039 0.000 1.165 22 G CA 1.108 46.187 45.100 -0.036 0.000 0.784 22 G HN 0.796 nan 8.290 nan 0.000 0.535 23 E N -0.426 119.704 120.200 -0.118 0.000 2.106 23 E HA -0.108 4.244 4.350 0.002 0.000 0.192 23 E C 1.977 178.624 176.600 0.079 0.000 0.984 23 E CA 0.729 57.096 56.400 -0.054 0.000 0.806 23 E CB -0.377 29.265 29.700 -0.097 0.000 0.750 23 E HN 0.324 nan 8.360 nan 0.000 0.458 24 F N 1.467 121.373 119.950 -0.072 0.000 2.234 24 F HA 0.150 4.678 4.527 0.000 0.000 0.299 24 F C 2.527 178.319 175.800 -0.013 0.000 1.087 24 F CA 1.014 58.968 58.000 -0.077 0.000 1.340 24 F CB -1.182 37.761 39.000 -0.096 0.000 1.031 24 F HN 0.200 nan 8.300 nan 0.000 0.500 25 G N -0.412 108.499 108.800 0.185 0.000 2.408 25 G HA2 -0.114 3.847 3.960 0.002 0.000 0.217 25 G HA3 -0.114 3.847 3.960 0.002 0.000 0.217 25 G C 1.923 176.862 174.900 0.065 0.000 1.150 25 G CA 0.862 46.031 45.100 0.116 0.000 0.776 25 G HN 0.418 nan 8.290 nan 0.000 0.542 26 A N 0.792 123.651 122.820 0.065 0.000 1.898 26 A HA -0.011 4.310 4.320 0.002 0.000 0.216 26 A C 2.144 179.759 177.584 0.052 0.000 1.181 26 A CA 1.983 54.052 52.037 0.054 0.000 0.620 26 A CB -0.431 18.596 19.000 0.045 0.000 0.819 26 A HN 0.487 nan 8.150 nan 0.000 0.442 27 E N -0.063 120.187 120.200 0.083 0.000 2.106 27 E HA -0.082 4.270 4.350 0.002 0.000 0.192 27 E C 2.069 178.688 176.600 0.030 0.000 0.984 27 E CA 0.996 57.446 56.400 0.084 0.000 0.806 27 E CB -0.269 29.514 29.700 0.137 0.000 0.750 27 E HN 0.510 nan 8.360 nan 0.000 0.458 28 A N 1.105 123.935 122.820 0.016 0.000 1.902 28 A HA -0.148 4.173 4.320 0.002 0.000 0.217 28 A C 2.202 179.718 177.584 -0.112 0.000 1.181 28 A CA 1.184 53.201 52.037 -0.034 0.000 0.623 28 A CB -0.694 18.300 19.000 -0.010 0.000 0.818 28 A HN 0.326 nan 8.150 nan 0.000 0.443 29 L N -0.882 120.245 121.223 -0.160 0.000 2.042 29 L HA -0.235 4.106 4.340 0.002 0.000 0.210 29 L C 2.657 179.207 176.870 -0.534 0.000 1.076 29 L CA 1.935 56.504 54.840 -0.453 0.000 0.749 29 L CB -0.492 41.367 42.059 -0.333 0.000 0.893 29 L HN 0.588 nan 8.230 nan 0.000 0.432 30 E N 0.280 120.400 120.200 -0.134 0.000 2.058 30 E HA -0.259 4.092 4.350 0.002 0.000 0.194 30 E C 2.350 178.970 176.600 0.034 0.000 0.997 30 E CA 1.380 57.807 56.400 0.045 0.000 0.801 30 E CB 0.075 29.844 29.700 0.115 0.000 0.746 30 E HN 0.359 nan 8.360 nan 0.000 0.450 31 R N -0.145 120.353 120.500 -0.003 0.000 2.096 31 R HA -0.105 4.237 4.340 0.002 0.000 0.235 31 R C 2.513 178.846 176.300 0.055 0.000 1.127 31 R CA 1.512 57.623 56.100 0.019 0.000 0.968 31 R CB -0.323 29.979 30.300 0.003 0.000 0.861 31 R HN 0.351 nan 8.270 nan 0.000 0.440 32 M N 0.060 119.665 119.600 0.009 0.000 2.132 32 M HA -0.125 4.356 4.480 0.002 0.000 0.263 32 M C 1.221 177.618 176.300 0.163 0.000 1.065 32 M CA 1.692 57.069 55.300 0.128 0.000 1.122 32 M CB 0.058 32.566 32.600 -0.153 0.000 1.365 32 M HN 0.009 nan 8.290 nan 0.000 0.411 33 F N 0.574 120.588 119.950 0.105 0.000 2.234 33 F HA -0.098 4.430 4.527 0.002 0.000 0.299 33 F C 1.986 177.815 175.800 0.047 0.000 1.087 33 F CA 1.085 59.128 58.000 0.072 0.000 1.340 33 F CB -0.908 38.101 39.000 0.015 0.000 1.031 33 F HN 0.151 nan 8.300 nan 0.000 0.500 34 L N -1.280 120.057 121.223 0.191 0.000 2.162 34 L HA 0.048 4.390 4.340 0.002 0.000 0.205 34 L C 2.642 179.476 176.870 -0.060 0.000 1.086 34 L CA 1.184 56.065 54.840 0.067 0.000 0.778 34 L CB -1.166 40.918 42.059 0.042 0.000 0.928 34 L HN 0.175 nan 8.230 nan 0.000 0.446 35 G N -0.370 108.322 108.800 -0.180 0.000 2.494 35 G HA2 -0.082 3.879 3.960 0.002 0.000 0.216 35 G HA3 -0.082 3.879 3.960 0.002 0.000 0.216 35 G C 0.357 174.701 174.900 -0.927 0.000 1.140 35 G CA 0.128 44.858 45.100 -0.616 0.000 0.801 35 G HN 0.265 nan 8.290 nan 0.000 0.536 36 F N 0.280 120.285 119.950 0.091 0.000 2.710 36 F HA 0.351 4.880 4.527 0.002 0.000 0.345 36 F C -1.876 174.008 175.800 0.139 0.000 1.362 36 F CA -2.280 55.778 58.000 0.096 0.000 1.175 36 F CB 1.970 41.021 39.000 0.085 0.000 1.561 36 F HN -0.119 nan 8.300 nan 0.000 0.593 37 P HA -0.178 nan 4.420 nan 0.000 0.220 37 P C 1.669 179.084 177.300 0.191 0.000 1.144 37 P CA 1.659 64.867 63.100 0.180 0.000 0.800 37 P CB -0.262 31.495 31.700 0.095 0.000 0.772 38 T N -2.946 111.727 114.554 0.198 0.000 2.849 38 T HA -0.175 4.176 4.350 0.002 0.000 0.270 38 T C 1.718 176.569 174.700 0.251 0.000 1.066 38 T CA 2.001 64.207 62.100 0.177 0.000 1.130 38 T CB -1.881 67.086 68.868 0.165 0.000 0.864 38 T HN 0.288 nan 8.240 nan 0.000 0.481 39 T N 0.373 115.140 114.554 0.354 0.000 2.881 39 T HA -0.007 4.344 4.350 0.002 0.000 0.270 39 T C 1.810 176.870 174.700 0.600 0.000 1.068 39 T CA 0.785 63.181 62.100 0.493 0.000 1.131 39 T CB -0.491 68.646 68.868 0.450 0.000 0.871 39 T HN 0.424 nan 8.240 nan 0.000 0.479 40 K N 0.528 121.163 120.400 0.393 0.000 2.360 40 K HA -0.036 4.285 4.320 0.002 0.000 0.201 40 K C 2.364 179.035 176.600 0.120 0.000 1.046 40 K CA 1.171 57.541 56.287 0.137 0.000 0.945 40 K CB -0.425 32.067 32.500 -0.014 0.000 0.750 40 K HN 0.322 nan 8.250 nan 0.000 0.464 41 T N 0.240 114.856 114.554 0.104 0.000 2.849 41 T HA -0.152 4.200 4.350 0.002 0.000 0.270 41 T C 0.989 175.552 174.700 -0.230 0.000 1.066 41 T CA 1.288 63.335 62.100 -0.088 0.000 1.130 41 T CB -0.157 68.612 68.868 -0.165 0.000 0.864 41 T HN 0.266 nan 8.240 nan 0.000 0.481 42 Y N -0.996 119.274 120.300 -0.051 0.000 2.490 42 Y HA 0.296 4.848 4.550 0.002 0.000 0.281 42 Y C 0.362 175.859 175.900 -0.672 0.000 1.174 42 Y CA -0.170 57.729 58.100 -0.335 0.000 1.295 42 Y CB 0.195 38.393 38.460 -0.437 0.000 1.062 42 Y HN 0.165 nan 8.280 nan 0.000 0.522 43 F N 0.033 119.924 119.950 -0.098 0.000 2.679 43 F HA 0.339 4.868 4.527 0.004 0.000 0.354 43 F C -1.814 173.847 175.800 -0.231 0.000 1.423 43 F CA -2.279 55.490 58.000 -0.386 0.000 1.141 43 F CB 0.521 39.054 39.000 -0.779 0.000 1.168 43 F HN -0.114 nan 8.300 nan 0.000 0.530 44 P HA -0.202 nan 4.420 nan 0.000 0.218 44 P C 1.250 178.671 177.300 0.203 0.000 1.149 44 P CA 1.695 64.876 63.100 0.136 0.000 0.817 44 P CB -0.153 31.609 31.700 0.103 0.000 0.785 45 H N -3.057 116.086 119.070 0.122 0.000 2.539 45 H HA 0.192 4.750 4.556 0.003 0.000 0.267 45 H C 0.081 175.627 175.328 0.364 0.000 0.982 45 H CA -0.414 55.748 56.048 0.190 0.000 1.146 45 H CB -0.771 29.090 29.762 0.165 0.000 1.382 45 H HN 0.021 nan 8.280 nan 0.000 0.577 46 F N 1.774 121.574 119.950 -0.250 0.000 2.440 46 F HA 0.258 4.787 4.527 0.003 0.000 0.328 46 F C 0.341 176.071 175.800 -0.117 0.000 1.070 46 F CA -1.915 55.971 58.000 -0.190 0.000 1.011 46 F CB 1.410 40.279 39.000 -0.218 0.000 1.226 46 F HN -0.018 nan 8.300 nan 0.000 0.491 47 D N 1.893 122.312 120.400 0.032 0.000 2.347 47 D HA 0.219 4.860 4.640 0.002 0.000 0.235 47 D C 0.017 176.317 176.300 -0.001 0.000 1.149 47 D CA -0.086 53.910 54.000 -0.007 0.000 0.850 47 D CB 0.722 41.496 40.800 -0.043 0.000 1.061 47 D HN 0.203 nan 8.370 nan 0.000 0.487 48 L N 2.994 124.205 121.223 -0.020 0.000 2.700 48 L HA 0.160 4.501 4.340 0.002 0.000 0.234 48 L C 0.834 177.706 176.870 0.004 0.000 1.156 48 L CA 0.039 54.844 54.840 -0.057 0.000 0.946 48 L CB -1.112 40.797 42.059 -0.249 0.000 1.216 48 L HN 0.438 nan 8.230 nan 0.000 0.493 49 S N -1.579 114.129 115.700 0.012 0.000 2.576 49 S HA 0.040 4.511 4.470 0.002 0.000 0.272 49 S C 0.348 174.987 174.600 0.066 0.000 1.352 49 S CA -0.317 57.909 58.200 0.045 0.000 1.021 49 S CB 0.171 63.391 63.200 0.033 0.000 0.887 49 S HN 0.452 nan 8.310 nan 0.000 0.542 50 H N 0.890 119.981 119.070 0.036 0.000 3.094 50 H HA 0.361 4.917 4.556 0.001 0.000 0.320 50 H C 1.586 176.935 175.328 0.035 0.000 1.000 50 H CA 1.574 57.648 56.048 0.043 0.000 1.413 50 H CB -0.331 29.451 29.762 0.034 0.000 1.405 50 H HN 1.258 nan 8.280 nan 0.000 0.586 51 G N 3.155 111.564 108.800 -0.652 0.000 2.176 51 G HA2 -0.334 3.627 3.960 0.002 0.000 0.253 51 G HA3 -0.334 3.627 3.960 0.002 0.000 0.253 51 G C 0.455 175.254 174.900 -0.169 0.000 0.979 51 G CA 0.494 45.347 45.100 -0.411 0.000 0.641 51 G HN 1.165 nan 8.290 nan 0.000 0.530 52 S N 0.201 115.835 115.700 -0.110 0.000 2.558 52 S HA 0.545 5.016 4.470 0.002 0.000 0.288 52 S C 1.806 176.351 174.600 -0.092 0.000 1.318 52 S CA 0.652 58.804 58.200 -0.081 0.000 1.056 52 S CB 1.505 64.666 63.200 -0.065 0.000 0.853 52 S HN 1.795 nan 8.310 nan 0.000 0.505 53 A N 3.281 126.044 122.820 -0.096 0.000 2.015 53 A HA -0.068 4.253 4.320 0.002 0.000 0.219 53 A C 2.311 179.821 177.584 -0.123 0.000 1.163 53 A CA 1.443 53.425 52.037 -0.091 0.000 0.646 53 A CB -0.741 18.211 19.000 -0.080 0.000 0.806 53 A HN 0.958 nan 8.150 nan 0.000 0.448 54 Q N -0.589 119.078 119.800 -0.223 0.000 2.046 54 Q HA -0.106 4.236 4.340 0.002 0.000 0.200 54 Q C 2.127 177.975 176.000 -0.253 0.000 0.975 54 Q CA 1.628 57.173 55.803 -0.430 0.000 0.836 54 Q CB -0.280 27.929 28.738 -0.882 0.000 0.896 54 Q HN 0.491 nan 8.270 nan 0.000 0.428 55 V N 1.666 121.533 119.914 -0.079 0.000 2.343 55 V HA -0.286 3.835 4.120 0.002 0.000 0.247 55 V C 2.321 178.497 176.094 0.136 0.000 1.051 55 V CA 1.997 64.404 62.300 0.178 0.000 1.036 55 V CB -0.587 31.348 31.823 0.187 0.000 0.654 55 V HN 0.374 nan 8.190 nan 0.000 0.451 56 K N 0.722 121.144 120.400 0.037 0.000 2.097 56 K HA -0.166 4.155 4.320 0.002 0.000 0.206 56 K C 2.103 178.723 176.600 0.033 0.000 1.049 56 K CA 1.711 58.009 56.287 0.018 0.000 0.933 56 K CB -0.294 32.192 32.500 -0.023 0.000 0.717 56 K HN 0.402 nan 8.250 nan 0.000 0.442 57 A N 0.405 123.244 122.820 0.032 0.000 1.929 57 A HA -0.164 4.157 4.320 0.002 0.000 0.216 57 A C 1.941 179.601 177.584 0.127 0.000 1.176 57 A CA 1.624 53.691 52.037 0.051 0.000 0.628 57 A CB -0.787 18.224 19.000 0.018 0.000 0.816 57 A HN 0.590 nan 8.150 nan 0.000 0.444 58 H N -0.318 118.824 119.070 0.120 0.000 2.428 58 H HA 0.049 4.606 4.556 0.002 0.000 0.296 58 H C 2.130 177.552 175.328 0.158 0.000 1.062 58 H CA 1.445 57.628 56.048 0.225 0.000 1.350 58 H CB -0.436 29.604 29.762 0.463 0.000 1.403 58 H HN 0.343 nan 8.280 nan 0.000 0.533 59 G N 0.261 109.096 108.800 0.059 0.000 2.440 59 G HA2 -0.342 3.620 3.960 0.002 0.000 0.218 59 G HA3 -0.342 3.620 3.960 0.002 0.000 0.218 59 G C 1.763 176.658 174.900 -0.009 0.000 1.154 59 G CA 1.003 46.109 45.100 0.011 0.000 0.767 59 G HN 0.386 nan 8.290 nan 0.000 0.552 60 K N 0.716 121.117 120.400 0.001 0.000 2.057 60 K HA -0.026 4.295 4.320 0.002 0.000 0.207 60 K C 2.463 179.063 176.600 -0.001 0.000 1.049 60 K CA 1.365 57.653 56.287 0.001 0.000 0.931 60 K CB -0.153 32.350 32.500 0.005 0.000 0.714 60 K HN 0.250 nan 8.250 nan 0.000 0.440 61 K N -0.165 120.218 120.400 -0.028 0.000 2.026 61 K HA -0.099 4.223 4.320 0.002 0.000 0.208 61 K C 2.026 178.599 176.600 -0.044 0.000 1.048 61 K CA 1.537 57.808 56.287 -0.026 0.000 0.929 61 K CB -0.226 32.260 32.500 -0.023 0.000 0.713 61 K HN -0.024 nan 8.250 nan 0.000 0.439 62 V N 1.135 120.967 119.914 -0.136 0.000 2.295 62 V HA -0.210 3.911 4.120 0.002 0.000 0.246 62 V C 2.450 178.571 176.094 0.044 0.000 1.049 62 V CA 2.253 64.513 62.300 -0.066 0.000 1.024 62 V CB -1.067 30.691 31.823 -0.109 0.000 0.648 62 V HN 0.519 nan 8.190 nan 0.000 0.447 63 G N -0.328 108.520 108.800 0.081 0.000 2.446 63 G HA2 -0.272 3.690 3.960 0.002 0.000 0.217 63 G HA3 -0.272 3.690 3.960 0.002 0.000 0.217 63 G C 1.246 176.262 174.900 0.194 0.000 1.168 63 G CA 1.112 46.325 45.100 0.189 0.000 0.771 63 G HN 0.505 nan 8.290 nan 0.000 0.551 64 D N 0.905 121.371 120.400 0.109 0.000 2.144 64 D HA -0.010 4.632 4.640 0.002 0.000 0.199 64 D C 2.775 179.124 176.300 0.082 0.000 0.984 64 D CA 1.146 55.206 54.000 0.100 0.000 0.834 64 D CB -0.397 40.439 40.800 0.060 0.000 0.955 64 D HN 0.318 nan 8.370 nan 0.000 0.465 65 A N 0.468 123.321 122.820 0.054 0.000 1.930 65 A HA -0.074 4.247 4.320 0.002 0.000 0.217 65 A C 2.342 179.930 177.584 0.007 0.000 1.175 65 A CA 0.674 52.726 52.037 0.024 0.000 0.627 65 A CB -0.608 18.399 19.000 0.011 0.000 0.815 65 A HN 0.195 nan 8.150 nan 0.000 0.443 66 L N -0.832 120.403 121.223 0.020 0.000 2.093 66 L HA -0.143 4.199 4.340 0.002 0.000 0.208 66 L C 2.761 179.514 176.870 -0.196 0.000 1.085 66 L CA 1.731 56.529 54.840 -0.070 0.000 0.755 66 L CB -0.792 41.255 42.059 -0.021 0.000 0.904 66 L HN 0.345 nan 8.230 nan 0.000 0.435 67 T N 0.308 114.853 114.554 -0.014 0.000 2.737 67 T HA -0.203 4.148 4.350 0.002 0.000 0.265 67 T C 1.860 176.576 174.700 0.027 0.000 1.038 67 T CA 1.400 63.531 62.100 0.051 0.000 1.144 67 T CB -0.269 68.778 68.868 0.298 0.000 0.866 67 T HN 0.201 nan 8.240 nan 0.000 0.434 68 L N 1.292 122.551 121.223 0.059 0.000 2.012 68 L HA -0.086 4.255 4.340 0.002 0.000 0.210 68 L C 2.632 179.581 176.870 0.131 0.000 1.073 68 L CA 2.054 56.949 54.840 0.091 0.000 0.748 68 L CB -0.723 41.349 42.059 0.022 0.000 0.891 68 L HN 0.228 nan 8.230 nan 0.000 0.431 69 A N -0.864 121.997 122.820 0.067 0.000 1.908 69 A HA -0.174 4.148 4.320 0.002 0.000 0.218 69 A C 2.252 179.914 177.584 0.131 0.000 1.181 69 A CA 2.070 54.180 52.037 0.122 0.000 0.627 69 A CB -1.230 17.844 19.000 0.123 0.000 0.818 69 A HN 0.348 nan 8.150 nan 0.000 0.445 70 V N -0.100 119.784 119.914 -0.050 0.000 2.392 70 V HA -0.204 3.917 4.120 0.002 0.000 0.249 70 V C 2.675 178.707 176.094 -0.104 0.000 1.059 70 V CA 1.948 64.087 62.300 -0.270 0.000 1.051 70 V CB -1.277 30.211 31.823 -0.558 0.000 0.658 70 V HN 0.641 nan 8.190 nan 0.000 0.455 71 G N -1.556 107.241 108.800 -0.005 0.000 2.598 71 G HA2 -0.145 3.816 3.960 0.002 0.000 0.215 71 G HA3 -0.145 3.816 3.960 0.002 0.000 0.215 71 G C 0.651 175.406 174.900 -0.241 0.000 1.131 71 G CA 0.339 45.401 45.100 -0.064 0.000 0.785 71 G HN 0.674 nan 8.290 nan 0.000 0.539 72 H N -0.724 118.335 119.070 -0.019 0.000 2.674 72 H HA 0.350 4.908 4.556 0.002 0.000 0.235 72 H C 1.474 176.802 175.328 0.001 0.000 1.330 72 H CA -0.540 55.503 56.048 -0.008 0.000 1.052 72 H CB 0.306 30.066 29.762 -0.003 0.000 1.954 72 H HN 0.093 nan 8.280 nan 0.000 0.566 73 L N -0.246 121.013 121.223 0.060 0.000 2.187 73 L HA -0.158 4.183 4.340 0.002 0.000 0.213 73 L C 1.338 178.239 176.870 0.052 0.000 1.100 73 L CA 1.214 56.091 54.840 0.061 0.000 0.765 73 L CB 0.037 42.102 42.059 0.009 0.000 0.904 73 L HN 0.434 nan 8.230 nan 0.000 0.437 74 D N -0.568 119.852 120.400 0.034 0.000 2.312 74 D HA -0.105 4.537 4.640 0.002 0.000 0.211 74 D C 0.353 176.679 176.300 0.042 0.000 0.964 74 D CA 1.048 55.064 54.000 0.026 0.000 0.877 74 D CB 0.143 40.948 40.800 0.008 0.000 0.924 74 D HN 0.259 nan 8.370 nan 0.000 0.515 75 D N -0.185 120.260 120.400 0.075 0.000 2.714 75 D HA 0.131 4.773 4.640 0.002 0.000 0.264 75 D C 1.046 177.384 176.300 0.062 0.000 1.231 75 D CA -0.187 53.853 54.000 0.066 0.000 0.802 75 D CB 0.083 40.932 40.800 0.082 0.000 1.319 75 D HN -0.139 nan 8.370 nan 0.000 0.528 76 L N 1.261 122.507 121.223 0.038 0.000 2.093 76 L HA 0.074 4.415 4.340 0.002 0.000 0.208 76 L C -0.627 176.221 176.870 -0.037 0.000 1.085 76 L CA 0.889 55.732 54.840 0.006 0.000 0.755 76 L CB -1.074 40.983 42.059 -0.003 0.000 0.904 76 L HN 0.278 nan 8.230 nan 0.000 0.435 77 P HA -0.173 nan 4.420 nan 0.000 0.216 77 P C 1.521 178.794 177.300 -0.046 0.000 1.153 77 P CA 1.873 64.945 63.100 -0.046 0.000 0.858 77 P CB -0.162 31.517 31.700 -0.035 0.000 0.789 78 G N -0.467 108.312 108.800 -0.035 0.000 2.408 78 G HA2 -0.097 3.864 3.960 0.002 0.000 0.215 78 G HA3 -0.097 3.864 3.960 0.002 0.000 0.215 78 G C 1.644 176.492 174.900 -0.086 0.000 1.156 78 G CA 0.721 45.795 45.100 -0.043 0.000 0.793 78 G HN 0.320 nan 8.290 nan 0.000 0.535 79 A N 0.383 123.120 122.820 -0.139 0.000 1.969 79 A HA 0.204 4.526 4.320 0.002 0.000 0.218 79 A C 2.081 179.568 177.584 -0.163 0.000 1.169 79 A CA 0.879 52.759 52.037 -0.262 0.000 0.635 79 A CB -0.218 18.528 19.000 -0.422 0.000 0.810 79 A HN 0.343 nan 8.150 nan 0.000 0.445 80 L N -1.114 120.042 121.223 -0.112 0.000 2.728 80 L HA 0.138 4.479 4.340 0.002 0.000 0.238 80 L C 2.102 178.930 176.870 -0.071 0.000 1.143 80 L CA 0.112 54.899 54.840 -0.088 0.000 0.937 80 L CB 0.052 42.050 42.059 -0.102 0.000 1.225 80 L HN 0.289 nan 8.230 nan 0.000 0.507 81 S N 0.837 116.499 115.700 -0.063 0.000 2.365 81 S HA -0.219 4.253 4.470 0.002 0.000 0.225 81 S C 1.398 175.978 174.600 -0.033 0.000 1.039 81 S CA 2.031 60.202 58.200 -0.049 0.000 1.033 81 S CB 0.001 63.180 63.200 -0.036 0.000 0.887 81 S HN 0.487 nan 8.310 nan 0.000 0.447 82 D N 0.484 120.872 120.400 -0.021 0.000 2.178 82 D HA -0.007 4.634 4.640 0.002 0.000 0.202 82 D C 1.635 177.947 176.300 0.020 0.000 0.974 82 D CA 0.442 54.442 54.000 0.000 0.000 0.841 82 D CB -0.223 40.580 40.800 0.004 0.000 0.953 82 D HN 0.231 nan 8.370 nan 0.000 0.478 83 L N 0.507 121.749 121.223 0.031 0.000 2.240 83 L HA -0.004 4.337 4.340 0.002 0.000 0.211 83 L C 2.147 179.088 176.870 0.118 0.000 1.106 83 L CA 1.091 56.005 54.840 0.123 0.000 0.793 83 L CB -0.763 41.346 42.059 0.085 0.000 0.927 83 L HN -0.083 nan 8.230 nan 0.000 0.446 84 S N -0.256 115.427 115.700 -0.028 0.000 2.383 84 S HA -0.126 4.346 4.470 0.002 0.000 0.227 84 S C 1.710 176.189 174.600 -0.202 0.000 1.026 84 S CA 1.052 59.173 58.200 -0.132 0.000 0.981 84 S CB -0.335 62.766 63.200 -0.166 0.000 0.818 84 S HN 0.492 nan 8.310 nan 0.000 0.472 85 N N 1.742 120.364 118.700 -0.130 0.000 2.080 85 N HA -0.028 4.713 4.740 0.002 0.000 0.189 85 N C 1.743 177.172 175.510 -0.135 0.000 1.036 85 N CA 0.847 53.808 53.050 -0.149 0.000 0.846 85 N CB -0.759 37.756 38.487 0.048 0.000 1.015 85 N HN 0.266 nan 8.380 nan 0.000 0.423 86 L N 1.194 122.383 121.223 -0.057 0.000 1.989 86 L HA -0.175 4.167 4.340 0.002 0.000 0.211 86 L C 1.886 178.644 176.870 -0.186 0.000 1.071 86 L CA 1.949 56.727 54.840 -0.103 0.000 0.749 86 L CB -0.887 41.106 42.059 -0.111 0.000 0.890 86 L HN 0.195 nan 8.230 nan 0.000 0.431 87 H N -0.874 118.134 119.070 -0.102 0.000 2.395 87 H HA 0.101 4.658 4.556 0.002 0.000 0.299 87 H C 2.085 177.288 175.328 -0.208 0.000 1.070 87 H CA 1.399 57.401 56.048 -0.077 0.000 1.356 87 H CB -0.302 29.480 29.762 0.035 0.000 1.401 87 H HN 0.514 nan 8.280 nan 0.000 0.524 88 A N 0.577 123.173 122.820 -0.374 0.000 1.843 88 A HA -0.125 4.196 4.320 0.002 0.000 0.213 88 A C 1.741 179.163 177.584 -0.269 0.000 1.202 88 A CA 1.407 53.002 52.037 -0.737 0.000 0.607 88 A CB -0.335 18.061 19.000 -1.007 0.000 0.847 88 A HN 0.393 nan 8.150 nan 0.000 0.445 89 H N -0.488 118.543 119.070 -0.066 0.000 2.306 89 H HA 0.022 4.579 4.556 0.003 0.000 0.307 89 H C 2.041 177.376 175.328 0.011 0.000 1.061 89 H CA 1.617 57.666 56.048 0.001 0.000 1.359 89 H CB -0.557 29.200 29.762 -0.008 0.000 1.407 89 H HN 0.560 nan 8.280 nan 0.000 0.517 90 K N 0.931 121.385 120.400 0.090 0.000 1.980 90 K HA -0.020 4.302 4.320 0.002 0.000 0.208 90 K C 2.142 178.751 176.600 0.014 0.000 1.043 90 K CA 0.894 57.201 56.287 0.033 0.000 0.938 90 K CB -0.087 32.408 32.500 -0.008 0.000 0.724 90 K HN 0.080 nan 8.250 nan 0.000 0.438 91 L N 0.292 121.502 121.223 -0.022 0.000 2.341 91 L HA 0.112 4.453 4.340 0.002 0.000 0.214 91 L C 0.502 177.466 176.870 0.156 0.000 1.115 91 L CA 0.216 55.069 54.840 0.022 0.000 0.820 91 L CB -0.129 41.872 42.059 -0.096 0.000 0.944 91 L HN 0.269 nan 8.230 nan 0.000 0.452 92 R N 0.016 120.634 120.500 0.197 0.000 3.333 92 R HA -0.137 4.205 4.340 0.002 0.000 0.256 92 R C -0.633 175.926 176.300 0.431 0.000 1.010 92 R CA -0.129 56.181 56.100 0.349 0.000 0.680 92 R CB -1.864 28.587 30.300 0.251 0.000 1.102 92 R HN 0.048 nan 8.270 nan 0.000 0.440 93 V N 1.277 121.421 119.914 0.383 0.000 2.470 93 V HA 0.002 4.123 4.120 0.002 0.000 0.276 93 V C 1.000 177.335 176.094 0.400 0.000 1.040 93 V CA -0.244 62.186 62.300 0.217 0.000 1.008 93 V CB 1.152 32.941 31.823 -0.056 0.000 0.990 93 V HN 0.203 nan 8.190 nan 0.000 0.477 94 D N 7.918 128.492 120.400 0.291 0.000 2.472 94 D HA 0.025 4.667 4.640 0.002 0.000 0.248 94 D C -1.370 175.084 176.300 0.256 0.000 1.174 94 D CA -1.461 52.669 54.000 0.216 0.000 0.883 94 D CB 1.731 42.651 40.800 0.200 0.000 1.149 94 D HN 0.250 nan 8.370 nan 0.000 0.488 95 P HA -0.192 nan 4.420 nan 0.000 0.218 95 P C 1.531 178.990 177.300 0.264 0.000 1.146 95 P CA 1.085 64.398 63.100 0.355 0.000 0.820 95 P CB -0.025 31.770 31.700 0.159 0.000 0.778 96 V N -2.679 117.316 119.914 0.134 0.000 2.594 96 V HA -0.215 3.906 4.120 0.002 0.000 0.253 96 V C 1.896 178.007 176.094 0.028 0.000 1.069 96 V CA 1.923 64.262 62.300 0.066 0.000 1.082 96 V CB -1.575 30.269 31.823 0.036 0.000 0.680 96 V HN 0.063 nan 8.190 nan 0.000 0.469 97 N N 0.541 119.248 118.700 0.012 0.000 2.309 97 N HA -0.046 4.696 4.740 0.002 0.000 0.182 97 N C 1.570 176.926 175.510 -0.258 0.000 1.018 97 N CA 1.669 54.629 53.050 -0.150 0.000 0.876 97 N CB -0.487 37.849 38.487 -0.252 0.000 0.972 97 N HN 0.604 nan 8.380 nan 0.000 0.434 98 F N 1.735 121.638 119.950 -0.079 0.000 2.171 98 F HA -0.054 4.474 4.527 0.003 0.000 0.300 98 F C 2.247 177.993 175.800 -0.090 0.000 1.090 98 F CA 0.978 58.923 58.000 -0.092 0.000 1.293 98 F CB -0.132 38.811 39.000 -0.095 0.000 1.013 98 F HN -0.051 nan 8.300 nan 0.000 0.486 99 K N 0.305 120.747 120.400 0.070 0.000 2.057 99 K HA -0.144 4.177 4.320 0.002 0.000 0.207 99 K C 2.002 178.555 176.600 -0.078 0.000 1.049 99 K CA 1.309 57.597 56.287 0.002 0.000 0.931 99 K CB -0.400 32.089 32.500 -0.019 0.000 0.714 99 K HN 0.274 nan 8.250 nan 0.000 0.440 100 L N 0.343 121.441 121.223 -0.209 0.000 2.027 100 L HA -0.156 4.186 4.340 0.002 0.000 0.206 100 L C 2.370 179.102 176.870 -0.230 0.000 1.074 100 L CA 0.502 55.084 54.840 -0.431 0.000 0.745 100 L CB -0.424 41.236 42.059 -0.664 0.000 0.898 100 L HN 0.172 nan 8.230 nan 0.000 0.433 101 L N -0.491 120.630 121.223 -0.171 0.000 2.093 101 L HA -0.137 4.204 4.340 0.002 0.000 0.208 101 L C 2.585 179.428 176.870 -0.046 0.000 1.085 101 L CA 1.653 56.422 54.840 -0.117 0.000 0.755 101 L CB -0.581 41.389 42.059 -0.148 0.000 0.904 101 L HN 0.063 nan 8.230 nan 0.000 0.435 102 S N -1.240 114.453 115.700 -0.010 0.000 2.359 102 S HA -0.261 4.211 4.470 0.002 0.000 0.224 102 S C 1.979 176.612 174.600 0.055 0.000 1.035 102 S CA 1.337 59.558 58.200 0.034 0.000 1.018 102 S CB -0.635 62.596 63.200 0.051 0.000 0.876 102 S HN 0.684 nan 8.310 nan 0.000 0.448 103 H N 0.052 119.111 119.070 -0.017 0.000 2.352 103 H HA -0.116 4.442 4.556 0.003 0.000 0.299 103 H C 2.027 177.361 175.328 0.010 0.000 1.097 103 H CA 1.777 57.828 56.048 0.006 0.000 1.311 103 H CB -0.331 29.417 29.762 -0.022 0.000 1.377 103 H HN 0.407 nan 8.280 nan 0.000 0.504 104 C N 0.559 119.771 119.300 -0.147 0.000 2.450 104 C HA -0.070 4.392 4.460 0.002 0.000 0.279 104 C C 2.859 177.765 174.990 -0.140 0.000 1.335 104 C CA 0.098 59.029 59.018 -0.145 0.000 1.749 104 C CB -0.960 26.774 27.740 -0.011 0.000 1.963 104 C HN 0.473 nan 8.230 nan 0.000 0.501 105 L N 0.428 121.604 121.223 -0.077 0.000 2.072 105 L HA 0.051 4.392 4.340 0.002 0.000 0.205 105 L C 2.270 179.096 176.870 -0.073 0.000 1.079 105 L CA 1.620 56.449 54.840 -0.018 0.000 0.752 105 L CB -0.974 41.127 42.059 0.068 0.000 0.906 105 L HN 0.294 nan 8.230 nan 0.000 0.436 106 L N -1.517 119.653 121.223 -0.090 0.000 2.083 106 L HA -0.201 4.140 4.340 0.002 0.000 0.209 106 L C 2.424 179.022 176.870 -0.454 0.000 1.083 106 L CA 1.114 55.854 54.840 -0.166 0.000 0.752 106 L CB -0.596 41.439 42.059 -0.040 0.000 0.899 106 L HN 0.189 nan 8.230 nan 0.000 0.433 107 S N -0.799 114.652 115.700 -0.415 0.000 2.368 107 S HA -0.174 4.297 4.470 0.002 0.000 0.225 107 S C 2.007 176.367 174.600 -0.400 0.000 1.030 107 S CA 1.858 59.806 58.200 -0.421 0.000 0.999 107 S CB -0.324 62.656 63.200 -0.368 0.000 0.844 107 S HN 0.449 nan 8.310 nan 0.000 0.459 108 T N 2.770 117.135 114.554 -0.315 0.000 2.777 108 T HA 0.079 4.430 4.350 0.002 0.000 0.266 108 T C 1.753 176.193 174.700 -0.432 0.000 1.040 108 T CA 0.860 62.792 62.100 -0.281 0.000 1.141 108 T CB -0.366 68.403 68.868 -0.165 0.000 0.868 108 T HN 0.240 nan 8.240 nan 0.000 0.444 109 L N 0.734 121.670 121.223 -0.478 0.000 2.056 109 L HA -0.035 4.306 4.340 0.002 0.000 0.207 109 L C 3.053 179.535 176.870 -0.647 0.000 1.078 109 L CA 1.089 55.629 54.840 -0.500 0.000 0.749 109 L CB -0.657 41.253 42.059 -0.249 0.000 0.901 109 L HN 0.236 nan 8.230 nan 0.000 0.433 110 A N -0.318 121.915 122.820 -0.978 0.000 1.933 110 A HA -0.153 4.169 4.320 0.002 0.000 0.218 110 A C 2.352 179.652 177.584 -0.472 0.000 1.175 110 A CA 1.715 53.226 52.037 -0.877 0.000 0.628 110 A CB -0.794 17.684 19.000 -0.870 0.000 0.814 110 A HN 0.189 nan 8.150 nan 0.000 0.444 111 V N -0.423 119.207 119.914 -0.473 0.000 2.295 111 V HA -0.248 3.874 4.120 0.002 0.000 0.246 111 V C 2.369 178.143 176.094 -0.533 0.000 1.049 111 V CA 2.161 64.170 62.300 -0.485 0.000 1.024 111 V CB -0.882 30.578 31.823 -0.606 0.000 0.648 111 V HN 0.678 nan 8.190 nan 0.000 0.447 112 H N -1.329 117.511 119.070 -0.383 0.000 2.547 112 H HA 0.294 4.851 4.556 0.001 0.000 0.272 112 H C 0.827 176.035 175.328 -0.201 0.000 0.971 112 H CA 0.667 56.521 56.048 -0.324 0.000 1.245 112 H CB 0.558 29.959 29.762 -0.602 0.000 1.440 112 H HN 0.308 nan 8.280 nan 0.000 0.540 113 L N 2.408 123.574 121.223 -0.095 0.000 2.783 113 L HA 0.183 4.524 4.340 0.002 0.000 0.265 113 L C -1.694 175.194 176.870 0.031 0.000 1.398 113 L CA -1.202 53.638 54.840 0.000 0.000 0.802 113 L CB 1.669 43.758 42.059 0.051 0.000 1.126 113 L HN -0.056 nan 8.230 nan 0.000 0.529 114 P HA -0.146 nan 4.420 nan 0.000 0.218 114 P C 0.764 178.114 177.300 0.083 0.000 1.148 114 P CA 1.381 64.497 63.100 0.027 0.000 0.822 114 P CB 0.295 31.980 31.700 -0.024 0.000 0.784 115 N N -0.224 118.510 118.700 0.056 0.000 2.376 115 N HA -0.061 4.680 4.740 0.002 0.000 0.177 115 N C 1.243 176.792 175.510 0.066 0.000 1.024 115 N CA 0.914 53.996 53.050 0.053 0.000 0.893 115 N CB -0.350 38.156 38.487 0.032 0.000 0.980 115 N HN 0.240 nan 8.380 nan 0.000 0.439 116 D N -0.273 120.180 120.400 0.087 0.000 2.333 116 D HA -0.042 4.599 4.640 0.002 0.000 0.208 116 D C 0.006 176.377 176.300 0.117 0.000 0.984 116 D CA 0.071 54.124 54.000 0.088 0.000 0.873 116 D CB -0.002 40.852 40.800 0.090 0.000 0.935 116 D HN 0.115 nan 8.370 nan 0.000 0.521 117 F N 3.206 123.159 119.950 0.006 0.000 2.640 117 F HA 0.073 4.602 4.527 0.003 0.000 0.354 117 F C 0.853 176.676 175.800 0.039 0.000 1.213 117 F CA -0.508 57.499 58.000 0.012 0.000 1.314 117 F CB -0.343 38.635 39.000 -0.036 0.000 1.679 117 F HN -0.282 nan 8.300 nan 0.000 0.622 118 T N 1.094 115.564 114.554 -0.140 0.000 2.816 118 T HA 0.278 4.629 4.350 0.002 0.000 0.282 118 T C -1.634 172.968 174.700 -0.164 0.000 0.993 118 T CA -1.641 60.402 62.100 -0.094 0.000 0.994 118 T CB 1.284 70.123 68.868 -0.048 0.000 1.025 118 T HN 0.116 nan 8.240 nan 0.000 0.529 119 P HA -0.041 nan 4.420 nan 0.000 0.215 119 P C 1.626 178.859 177.300 -0.111 0.000 1.153 119 P CA 1.549 64.602 63.100 -0.079 0.000 0.853 119 P CB -0.296 31.377 31.700 -0.044 0.000 0.788 120 A N -0.865 121.903 122.820 -0.086 0.000 1.897 120 A HA -0.112 4.209 4.320 0.002 0.000 0.215 120 A C 2.341 179.877 177.584 -0.079 0.000 1.181 120 A CA 1.521 53.516 52.037 -0.070 0.000 0.620 120 A CB -1.576 17.396 19.000 -0.046 0.000 0.821 120 A HN 0.018 nan 8.150 nan 0.000 0.443 121 V N -0.412 119.436 119.914 -0.110 0.000 2.307 121 V HA -0.288 3.833 4.120 0.002 0.000 0.245 121 V C 2.421 178.417 176.094 -0.164 0.000 1.045 121 V CA 2.250 64.480 62.300 -0.116 0.000 1.024 121 V CB -1.021 30.730 31.823 -0.119 0.000 0.651 121 V HN 0.857 nan 8.190 nan 0.000 0.449 122 H N 0.236 118.987 119.070 -0.532 0.000 2.319 122 H HA -0.233 4.325 4.556 0.003 0.000 0.297 122 H C 2.245 177.487 175.328 -0.143 0.000 1.097 122 H CA 1.617 57.345 56.048 -0.532 0.000 1.285 122 H CB 0.060 29.436 29.762 -0.645 0.000 1.368 122 H HN 0.420 nan 8.280 nan 0.000 0.495 123 A N 0.106 122.882 122.820 -0.073 0.000 1.908 123 A HA -0.181 4.141 4.320 0.002 0.000 0.218 123 A C 2.619 180.219 177.584 0.027 0.000 1.181 123 A CA 1.878 53.876 52.037 -0.066 0.000 0.627 123 A CB -0.796 18.146 19.000 -0.098 0.000 0.818 123 A HN 0.506 nan 8.150 nan 0.000 0.445 124 S N -0.294 115.424 115.700 0.031 0.000 2.368 124 S HA -0.046 4.425 4.470 0.002 0.000 0.224 124 S C 1.818 176.500 174.600 0.137 0.000 1.029 124 S CA 1.344 59.580 58.200 0.059 0.000 0.988 124 S CB -0.419 62.798 63.200 0.027 0.000 0.838 124 S HN 0.501 nan 8.310 nan 0.000 0.462 125 L N 1.067 122.395 121.223 0.175 0.000 2.083 125 L HA -0.150 4.192 4.340 0.002 0.000 0.209 125 L C 2.313 179.369 176.870 0.309 0.000 1.083 125 L CA 1.408 56.429 54.840 0.303 0.000 0.752 125 L CB -0.521 41.745 42.059 0.345 0.000 0.899 125 L HN 0.300 nan 8.230 nan 0.000 0.433 126 D N 0.079 120.631 120.400 0.254 0.000 2.117 126 D HA -0.193 4.449 4.640 0.002 0.000 0.198 126 D C 2.176 178.561 176.300 0.141 0.000 0.982 126 D CA 1.265 55.390 54.000 0.209 0.000 0.828 126 D CB 0.201 41.125 40.800 0.206 0.000 0.967 126 D HN 0.082 nan 8.370 nan 0.000 0.464 127 K N -0.819 119.659 120.400 0.130 0.000 2.057 127 K HA -0.120 4.201 4.320 0.002 0.000 0.207 127 K C 1.942 178.618 176.600 0.128 0.000 1.049 127 K CA 1.052 57.398 56.287 0.098 0.000 0.931 127 K CB -0.327 32.221 32.500 0.080 0.000 0.714 127 K HN 0.183 nan 8.250 nan 0.000 0.440 128 F N 1.794 121.753 119.950 0.015 0.000 2.069 128 F HA -0.184 4.344 4.527 0.002 0.000 0.298 128 F C 1.645 177.435 175.800 -0.016 0.000 1.113 128 F CA 1.460 59.453 58.000 -0.011 0.000 1.214 128 F CB -0.490 38.500 39.000 -0.016 0.000 0.978 128 F HN -0.108 nan 8.300 nan 0.000 0.474 129 L N -0.577 120.533 121.223 -0.188 0.000 2.131 129 L HA -0.221 4.121 4.340 0.002 0.000 0.210 129 L C 2.600 179.362 176.870 -0.179 0.000 1.092 129 L CA 1.348 56.012 54.840 -0.292 0.000 0.759 129 L CB -0.947 41.070 42.059 -0.071 0.000 0.903 129 L HN 0.144 nan 8.230 nan 0.000 0.435 130 S N -0.811 114.842 115.700 -0.077 0.000 2.368 130 S HA -0.161 4.311 4.470 0.002 0.000 0.225 130 S C 2.233 176.770 174.600 -0.105 0.000 1.030 130 S CA 1.532 59.696 58.200 -0.060 0.000 0.999 130 S CB -0.038 63.153 63.200 -0.015 0.000 0.844 130 S HN 0.363 nan 8.310 nan 0.000 0.459 131 S N 0.798 116.434 115.700 -0.107 0.000 2.368 131 S HA -0.043 4.428 4.470 0.002 0.000 0.224 131 S C 1.985 176.478 174.600 -0.179 0.000 1.029 131 S CA 0.908 59.045 58.200 -0.106 0.000 0.988 131 S CB -0.306 62.871 63.200 -0.038 0.000 0.838 131 S HN 0.309 nan 8.310 nan 0.000 0.462 132 V N 1.607 121.345 119.914 -0.292 0.000 2.295 132 V HA -0.160 3.962 4.120 0.002 0.000 0.246 132 V C 2.431 178.350 176.094 -0.291 0.000 1.049 132 V CA 1.907 64.008 62.300 -0.331 0.000 1.024 132 V CB -0.922 30.595 31.823 -0.510 0.000 0.648 132 V HN 0.423 nan 8.190 nan 0.000 0.447 133 S N -0.379 115.164 115.700 -0.261 0.000 2.370 133 S HA -0.234 4.237 4.470 0.002 0.000 0.226 133 S C 2.064 176.402 174.600 -0.436 0.000 1.033 133 S CA 2.046 60.042 58.200 -0.340 0.000 1.011 133 S CB -0.473 62.642 63.200 -0.141 0.000 0.852 133 S HN 0.692 nan 8.310 nan 0.000 0.457 134 T N 1.947 116.339 114.554 -0.270 0.000 2.746 134 T HA -0.062 4.289 4.350 0.002 0.000 0.267 134 T C 1.925 176.485 174.700 -0.234 0.000 1.039 134 T CA 1.263 63.234 62.100 -0.215 0.000 1.142 134 T CB -0.390 68.399 68.868 -0.131 0.000 0.866 134 T HN 0.197 nan 8.240 nan 0.000 0.444 135 V N 1.540 121.317 119.914 -0.228 0.000 2.358 135 V HA -0.068 4.053 4.120 0.002 0.000 0.246 135 V C 2.416 178.348 176.094 -0.271 0.000 1.047 135 V CA 1.339 63.517 62.300 -0.203 0.000 1.035 135 V CB -0.600 31.124 31.823 -0.165 0.000 0.658 135 V HN 0.465 nan 8.190 nan 0.000 0.452 136 L N 0.674 121.662 121.223 -0.391 0.000 2.362 136 L HA -0.074 4.268 4.340 0.002 0.000 0.219 136 L C 2.075 178.603 176.870 -0.570 0.000 1.134 136 L CA 1.792 56.340 54.840 -0.487 0.000 0.807 136 L CB -0.712 40.964 42.059 -0.640 0.000 0.927 136 L HN 0.605 nan 8.230 nan 0.000 0.447 137 T N -5.624 108.603 114.554 -0.546 0.000 3.129 137 T HA 0.065 4.417 4.350 0.002 0.000 0.267 137 T C 1.599 176.166 174.700 -0.222 0.000 1.018 137 T CA 0.321 62.172 62.100 -0.415 0.000 0.903 137 T CB 0.260 68.988 68.868 -0.233 0.000 1.067 137 T HN 0.259 nan 8.240 nan 0.000 0.549 138 S N 1.435 116.996 115.700 -0.232 0.000 2.406 138 S HA 0.039 4.511 4.470 0.002 0.000 0.228 138 S C 1.796 176.343 174.600 -0.089 0.000 1.020 138 S CA 0.239 58.365 58.200 -0.125 0.000 0.965 138 S CB -0.331 62.796 63.200 -0.121 0.000 0.798 138 S HN 0.236 nan 8.310 nan 0.000 0.488 139 K N 0.258 120.548 120.400 -0.183 0.000 2.439 139 K HA 0.277 4.599 4.320 0.002 0.000 0.197 139 K C 0.901 177.466 176.600 -0.057 0.000 1.041 139 K CA 0.405 56.597 56.287 -0.159 0.000 0.970 139 K CB -0.471 31.798 32.500 -0.385 0.000 0.773 139 K HN 0.467 nan 8.250 nan 0.000 0.479 140 Y N 0.546 120.815 120.300 -0.052 0.000 2.769 140 Y HA 0.061 4.612 4.550 0.002 0.000 0.230 140 Y C 0.948 176.858 175.900 0.016 0.000 0.966 140 Y CA 0.610 58.710 58.100 -0.001 0.000 0.993 140 Y CB -0.337 38.112 38.460 -0.019 0.000 1.064 140 Y HN -0.115 nan 8.280 nan 0.000 0.468 141 R N 0.000 120.654 120.500 0.256 0.000 2.786 141 R HA 0.000 4.341 4.340 0.002 0.000 0.208 141 R CA 0.000 56.169 56.100 0.114 0.000 0.921 141 R CB 0.000 30.335 30.300 0.058 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535