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 1j3y_1_F DATA FIRST_RESID 1 DATA SEQUENCE VHLTPEEKSA VTALWGKVNV DEVGGEALGR LLVVYPWTQR FFESFGDLST DATA SEQUENCE PDAVMGNPKV KAHGKKVLGA FSDGLAHLDN LKGTFATLSE LHCDKLHVDP DATA SEQUENCE ENFRLLGNVL VCVLAHHFGK EFTPPVQAAY QKVVAGVANA LAHKYH 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 0.000 176.137 176.094 0.071 0.000 1.182 1 V CA 0.000 62.313 62.300 0.022 0.000 1.235 1 V CB 0.000 31.803 31.823 -0.033 0.000 1.184 2 H N 3.797 122.842 119.070 -0.043 0.000 3.008 2 H HA 0.869 5.424 4.556 -0.000 0.000 0.354 2 H C -1.838 173.457 175.328 -0.055 0.000 1.252 2 H CA -1.032 54.984 56.048 -0.053 0.000 1.117 2 H CB 1.562 31.296 29.762 -0.046 0.000 1.857 2 H HN 0.575 nan 8.280 nan 0.000 0.547 3 L N 1.600 122.801 121.223 -0.037 0.000 2.334 3 L HA 0.457 4.797 4.340 -0.000 0.000 0.275 3 L C 0.624 177.482 176.870 -0.019 0.000 1.036 3 L CA -0.415 54.370 54.840 -0.092 0.000 0.807 3 L CB 1.915 43.919 42.059 -0.093 0.000 1.231 3 L HN 1.035 nan 8.230 nan 0.000 0.438 4 T N -0.905 113.616 114.554 -0.055 0.000 2.828 4 T HA 0.283 4.633 4.350 -0.000 0.000 0.290 4 T C -1.922 172.765 174.700 -0.022 0.000 1.019 4 T CA -1.436 60.654 62.100 -0.016 0.000 1.031 4 T CB 0.767 69.615 68.868 -0.033 0.000 1.001 4 T HN 0.417 nan 8.240 nan 0.000 0.531 5 P HA -0.112 nan 4.420 nan 0.000 0.216 5 P C 1.502 178.785 177.300 -0.029 0.000 1.153 5 P CA 1.204 64.293 63.100 -0.019 0.000 0.858 5 P CB 0.060 31.753 31.700 -0.012 0.000 0.789 6 E N -0.409 119.774 120.200 -0.029 0.000 2.106 6 E HA -0.193 4.157 4.350 -0.000 0.000 0.192 6 E C 1.955 178.528 176.600 -0.045 0.000 0.984 6 E CA 1.044 57.425 56.400 -0.031 0.000 0.806 6 E CB -0.224 29.459 29.700 -0.028 0.000 0.750 6 E HN 0.441 nan 8.360 nan 0.000 0.458 7 E N 0.730 120.895 120.200 -0.059 0.000 2.072 7 E HA -0.146 4.204 4.350 -0.000 0.000 0.191 7 E C 2.014 178.550 176.600 -0.106 0.000 0.985 7 E CA 0.842 57.192 56.400 -0.084 0.000 0.801 7 E CB 0.065 29.707 29.700 -0.097 0.000 0.750 7 E HN 0.109 nan 8.360 nan 0.000 0.452 8 K N 0.505 120.850 120.400 -0.092 0.000 2.063 8 K HA -0.143 4.177 4.320 -0.000 0.000 0.208 8 K C 2.437 178.989 176.600 -0.081 0.000 1.048 8 K CA 1.323 57.549 56.287 -0.102 0.000 0.928 8 K CB -0.272 32.182 32.500 -0.075 0.000 0.713 8 K HN -0.036 nan 8.250 nan 0.000 0.442 9 S N 0.675 116.345 115.700 -0.051 0.000 2.368 9 S HA -0.155 4.315 4.470 -0.000 0.000 0.225 9 S C 2.099 176.691 174.600 -0.013 0.000 1.030 9 S CA 1.250 59.434 58.200 -0.026 0.000 0.999 9 S CB -0.200 62.989 63.200 -0.018 0.000 0.844 9 S HN 0.370 nan 8.310 nan 0.000 0.459 10 A N 0.780 123.586 122.820 -0.023 0.000 1.902 10 A HA -0.006 4.313 4.320 -0.000 0.000 0.217 10 A C 2.364 179.976 177.584 0.047 0.000 1.181 10 A CA 1.823 53.863 52.037 0.005 0.000 0.623 10 A CB -1.087 17.905 19.000 -0.013 0.000 0.818 10 A HN 0.456 nan 8.150 nan 0.000 0.443 11 V N -0.368 119.501 119.914 -0.075 0.000 2.261 11 V HA -0.231 3.888 4.120 -0.000 0.000 0.246 11 V C 2.778 178.922 176.094 0.084 0.000 1.047 11 V CA 2.536 64.718 62.300 -0.197 0.000 1.015 11 V CB -1.228 30.297 31.823 -0.495 0.000 0.642 11 V HN 0.611 nan 8.190 nan 0.000 0.446 12 T N 0.320 114.892 114.554 0.029 0.000 2.746 12 T HA -0.165 4.185 4.350 -0.000 0.000 0.267 12 T C 2.039 176.837 174.700 0.162 0.000 1.039 12 T CA 1.610 63.769 62.100 0.098 0.000 1.142 12 T CB -0.448 68.436 68.868 0.026 0.000 0.866 12 T HN 0.567 nan 8.240 nan 0.000 0.444 13 A N 1.061 123.949 122.820 0.112 0.000 1.877 13 A HA -0.015 4.305 4.320 -0.000 0.000 0.216 13 A C 2.254 179.905 177.584 0.112 0.000 1.186 13 A CA 1.326 53.420 52.037 0.095 0.000 0.620 13 A CB -0.831 18.202 19.000 0.055 0.000 0.822 13 A HN 0.412 nan 8.150 nan 0.000 0.443 14 L N -1.461 119.850 121.223 0.146 0.000 2.056 14 L HA -0.096 4.244 4.340 -0.000 0.000 0.207 14 L C 2.295 179.269 176.870 0.173 0.000 1.078 14 L CA 1.605 56.470 54.840 0.041 0.000 0.749 14 L CB -0.409 41.676 42.059 0.044 0.000 0.901 14 L HN 0.692 nan 8.230 nan 0.000 0.433 15 W N 0.163 121.564 121.300 0.168 0.000 2.425 15 W HA -0.097 4.563 4.660 -0.000 0.000 0.277 15 W C 1.891 178.497 176.519 0.146 0.000 1.231 15 W CA 1.043 58.511 57.345 0.204 0.000 1.248 15 W CB -0.235 29.356 29.460 0.219 0.000 1.117 15 W HN 0.379 nan 8.180 nan 0.000 0.568 16 G N 0.741 109.672 108.800 0.220 0.000 2.501 16 G HA2 -0.279 3.680 3.960 -0.000 0.000 0.220 16 G HA3 -0.279 3.680 3.960 -0.000 0.000 0.220 16 G C 1.428 176.356 174.900 0.048 0.000 1.114 16 G CA 0.680 45.849 45.100 0.114 0.000 0.757 16 G HN 0.275 nan 8.290 nan 0.000 0.559 17 K N -0.428 120.018 120.400 0.076 0.000 2.358 17 K HA 0.253 4.573 4.320 -0.000 0.000 0.197 17 K C -0.045 176.620 176.600 0.109 0.000 1.025 17 K CA -0.289 56.088 56.287 0.149 0.000 1.104 17 K CB 1.313 34.006 32.500 0.322 0.000 0.855 17 K HN 0.102 nan 8.250 nan 0.000 0.531 18 V N 2.950 122.800 119.914 -0.107 0.000 2.498 18 V HA 0.032 4.152 4.120 -0.000 0.000 0.279 18 V C 0.124 175.986 176.094 -0.387 0.000 1.048 18 V CA -0.843 61.242 62.300 -0.357 0.000 0.967 18 V CB 0.991 32.290 31.823 -0.874 0.000 0.988 18 V HN 0.245 nan 8.190 nan 0.000 0.473 19 N N 4.462 122.946 118.700 -0.360 0.000 2.415 19 N HA 0.034 4.774 4.740 -0.000 0.000 0.250 19 N C 0.769 176.117 175.510 -0.270 0.000 1.127 19 N CA 0.153 53.045 53.050 -0.263 0.000 0.945 19 N CB 1.528 39.872 38.487 -0.238 0.000 1.196 19 N HN 0.561 nan 8.380 nan 0.000 0.499 20 V N 2.892 122.674 119.914 -0.219 0.000 2.548 20 V HA -0.110 4.010 4.120 -0.000 0.000 0.249 20 V C 1.230 177.284 176.094 -0.067 0.000 1.055 20 V CA 1.603 63.813 62.300 -0.149 0.000 1.065 20 V CB -0.257 31.571 31.823 0.009 0.000 0.681 20 V HN 0.425 nan 8.190 nan 0.000 0.462 21 D N 0.427 120.792 120.400 -0.058 0.000 2.106 21 D HA -0.224 4.416 4.640 -0.000 0.000 0.191 21 D C 2.114 178.372 176.300 -0.069 0.000 0.997 21 D CA 2.189 56.162 54.000 -0.044 0.000 0.834 21 D CB -0.212 40.564 40.800 -0.040 0.000 0.956 21 D HN 0.766 nan 8.370 nan 0.000 0.448 22 E N 0.157 120.293 120.200 -0.107 0.000 2.046 22 E HA -0.107 4.243 4.350 -0.000 0.000 0.190 22 E C 2.089 178.608 176.600 -0.135 0.000 0.982 22 E CA 0.576 56.904 56.400 -0.120 0.000 0.800 22 E CB 0.186 29.794 29.700 -0.153 0.000 0.756 22 E HN -0.001 nan 8.360 nan 0.000 0.449 23 V N 0.687 120.493 119.914 -0.180 0.000 2.515 23 V HA -0.165 3.955 4.120 -0.000 0.000 0.250 23 V C 2.304 178.340 176.094 -0.096 0.000 1.058 23 V CA 1.740 63.936 62.300 -0.172 0.000 1.064 23 V CB -0.691 30.985 31.823 -0.246 0.000 0.675 23 V HN 0.473 nan 8.190 nan 0.000 0.461 24 G N 0.269 109.029 108.800 -0.066 0.000 2.421 24 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.216 24 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.216 24 G C 1.648 176.525 174.900 -0.039 0.000 1.171 24 G CA 0.869 45.949 45.100 -0.033 0.000 0.775 24 G HN 0.560 nan 8.290 nan 0.000 0.543 25 G N 0.514 109.288 108.800 -0.043 0.000 2.422 25 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.218 25 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.218 25 G C 1.624 176.500 174.900 -0.040 0.000 1.146 25 G CA 1.379 46.457 45.100 -0.037 0.000 0.769 25 G HN 0.517 nan 8.290 nan 0.000 0.547 26 E N 0.776 120.945 120.200 -0.051 0.000 2.072 26 E HA 0.114 4.464 4.350 -0.000 0.000 0.190 26 E C 2.647 179.223 176.600 -0.040 0.000 0.982 26 E CA 1.368 57.741 56.400 -0.045 0.000 0.803 26 E CB -0.444 29.224 29.700 -0.054 0.000 0.755 26 E HN 0.270 nan 8.360 nan 0.000 0.453 27 A N 0.414 123.207 122.820 -0.045 0.000 1.898 27 A HA -0.076 4.244 4.320 -0.000 0.000 0.216 27 A C 2.169 179.740 177.584 -0.020 0.000 1.181 27 A CA 1.330 53.345 52.037 -0.037 0.000 0.620 27 A CB -0.765 18.203 19.000 -0.053 0.000 0.819 27 A HN 0.381 nan 8.150 nan 0.000 0.442 28 L N 0.199 121.410 121.223 -0.020 0.000 2.046 28 L HA -0.012 4.327 4.340 -0.000 0.000 0.208 28 L C 2.395 179.248 176.870 -0.028 0.000 1.077 28 L CA 2.217 57.050 54.840 -0.012 0.000 0.747 28 L CB -1.020 41.033 42.059 -0.010 0.000 0.896 28 L HN 0.312 nan 8.230 nan 0.000 0.432 29 G N -0.840 107.941 108.800 -0.031 0.000 2.459 29 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.217 29 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.217 29 G C 1.777 176.652 174.900 -0.042 0.000 1.183 29 G CA 0.811 45.890 45.100 -0.035 0.000 0.776 29 G HN 0.374 nan 8.290 nan 0.000 0.552 30 R N -0.596 119.879 120.500 -0.042 0.000 2.096 30 R HA 0.005 4.345 4.340 -0.000 0.000 0.235 30 R C 2.510 178.775 176.300 -0.058 0.000 1.127 30 R CA 0.993 57.056 56.100 -0.061 0.000 0.968 30 R CB -0.485 29.781 30.300 -0.056 0.000 0.861 30 R HN 0.371 nan 8.270 nan 0.000 0.440 31 L N 1.148 122.372 121.223 0.001 0.000 2.013 31 L HA -0.195 4.145 4.340 -0.000 0.000 0.212 31 L C 1.901 178.767 176.870 -0.006 0.000 1.073 31 L CA 1.781 56.661 54.840 0.067 0.000 0.753 31 L CB -0.297 41.812 42.059 0.083 0.000 0.890 31 L HN 0.157 nan 8.230 nan 0.000 0.432 32 L N -1.898 119.307 121.223 -0.029 0.000 2.291 32 L HA -0.111 4.228 4.340 -0.000 0.000 0.214 32 L C 2.289 179.104 176.870 -0.093 0.000 1.120 32 L CA 0.526 55.341 54.840 -0.041 0.000 0.799 32 L CB -0.543 41.508 42.059 -0.014 0.000 0.925 32 L HN 0.180 nan 8.230 nan 0.000 0.446 33 V N -0.847 118.999 119.914 -0.113 0.000 2.379 33 V HA -0.136 3.984 4.120 -0.000 0.000 0.243 33 V C 2.334 178.290 176.094 -0.230 0.000 1.035 33 V CA 0.959 63.179 62.300 -0.134 0.000 1.035 33 V CB 0.318 32.076 31.823 -0.108 0.000 0.673 33 V HN 0.141 nan 8.190 nan 0.000 0.457 34 V N -1.377 118.327 119.914 -0.351 0.000 2.488 34 V HA -0.084 4.036 4.120 -0.000 0.000 0.246 34 V C 0.707 176.252 176.094 -0.915 0.000 1.046 34 V CA 1.245 63.167 62.300 -0.629 0.000 1.053 34 V CB -0.501 30.840 31.823 -0.803 0.000 0.679 34 V HN 0.615 nan 8.190 nan 0.000 0.458 35 Y N 0.208 120.231 120.300 -0.462 0.000 2.747 35 Y HA 0.394 4.944 4.550 -0.000 0.000 0.362 35 Y C -1.784 173.494 175.900 -1.037 0.000 1.026 35 Y CA -2.905 54.523 58.100 -1.120 0.000 1.135 35 Y CB 0.404 38.196 38.460 -1.113 0.000 1.175 35 Y HN 0.155 nan 8.280 nan 0.000 0.643 36 P HA -0.163 nan 4.420 nan 0.000 0.225 36 P C 1.089 178.376 177.300 -0.021 0.000 1.148 36 P CA 1.266 64.276 63.100 -0.150 0.000 0.779 36 P CB -0.086 31.610 31.700 -0.007 0.000 0.780 37 W N 0.942 122.290 121.300 0.080 0.000 2.421 37 W HA -0.101 4.559 4.660 -0.000 0.000 0.270 37 W C 1.617 178.153 176.519 0.029 0.000 1.233 37 W CA 1.440 58.804 57.345 0.031 0.000 1.226 37 W CB -2.504 26.968 29.460 0.021 0.000 1.121 37 W HN -0.057 nan 8.180 nan 0.000 0.579 38 T N -1.397 113.077 114.554 -0.132 0.000 3.051 38 T HA -0.183 4.167 4.350 -0.000 0.000 0.269 38 T C 1.475 176.318 174.700 0.237 0.000 1.127 38 T CA 1.464 63.627 62.100 0.105 0.000 1.107 38 T CB -0.549 68.367 68.868 0.079 0.000 0.898 38 T HN 0.477 nan 8.240 nan 0.000 0.517 39 Q N 0.991 120.873 119.800 0.137 0.000 2.437 39 Q HA -0.053 4.287 4.340 -0.000 0.000 0.210 39 Q C 2.502 178.522 176.000 0.034 0.000 0.972 39 Q CA 0.856 56.775 55.803 0.194 0.000 0.903 39 Q CB -0.290 28.510 28.738 0.103 0.000 0.967 39 Q HN 0.769 nan 8.270 nan 0.000 0.486 40 R N -0.106 120.286 120.500 -0.180 0.000 2.200 40 R HA -0.141 4.199 4.340 -0.000 0.000 0.234 40 R C 0.891 176.840 176.300 -0.586 0.000 1.127 40 R CA 1.376 57.234 56.100 -0.402 0.000 0.989 40 R CB -0.394 29.584 30.300 -0.537 0.000 0.869 40 R HN 0.182 nan 8.270 nan 0.000 0.459 41 F N -0.255 119.427 119.950 -0.447 0.000 2.797 41 F HA 0.221 4.748 4.527 -0.000 0.000 0.302 41 F C 0.406 175.549 175.800 -1.095 0.000 1.130 41 F CA 0.057 57.554 58.000 -0.839 0.000 1.387 41 F CB 0.282 38.563 39.000 -1.197 0.000 1.107 41 F HN -0.103 nan 8.300 nan 0.000 0.577 42 F N -0.055 119.770 119.950 -0.207 0.000 2.835 42 F HA 0.187 4.714 4.527 -0.000 0.000 0.342 42 F C 1.736 177.376 175.800 -0.267 0.000 1.202 42 F CA -1.039 56.642 58.000 -0.532 0.000 1.240 42 F CB -0.572 37.998 39.000 -0.717 0.000 1.005 42 F HN -0.042 nan 8.300 nan 0.000 0.507 43 E N -0.089 120.083 120.200 -0.046 0.000 2.160 43 E HA -0.235 4.115 4.350 -0.000 0.000 0.195 43 E C 1.797 178.455 176.600 0.096 0.000 0.991 43 E CA 1.825 58.239 56.400 0.022 0.000 0.810 43 E CB -0.544 29.148 29.700 -0.012 0.000 0.742 43 E HN 0.426 nan 8.360 nan 0.000 0.466 44 S N -0.204 115.572 115.700 0.127 0.000 2.555 44 S HA -0.014 4.456 4.470 -0.000 0.000 0.230 44 S C 1.360 176.202 174.600 0.403 0.000 0.978 44 S CA -0.029 58.306 58.200 0.226 0.000 0.934 44 S CB -0.387 62.948 63.200 0.225 0.000 0.766 44 S HN 0.114 nan 8.310 nan 0.000 0.533 45 F N 2.602 122.615 119.950 0.106 0.000 2.811 45 F HA 0.404 4.931 4.527 -0.000 0.000 0.301 45 F C 1.962 177.794 175.800 0.053 0.000 1.151 45 F CA -0.517 57.532 58.000 0.082 0.000 1.412 45 F CB -0.662 38.393 39.000 0.093 0.000 1.113 45 F HN 0.485 nan 8.300 nan 0.000 0.579 46 G N 0.096 109.033 108.800 0.228 0.000 2.496 46 G HA2 -0.270 3.689 3.960 -0.000 0.000 0.243 46 G HA3 -0.270 3.689 3.960 -0.000 0.000 0.243 46 G C -0.555 174.412 174.900 0.112 0.000 1.176 46 G CA -0.225 44.953 45.100 0.130 0.000 0.940 46 G HN 0.174 nan 8.290 nan 0.000 0.573 47 D N 1.470 121.918 120.400 0.079 0.000 2.346 47 D HA 0.434 5.074 4.640 -0.000 0.000 0.260 47 D C 1.053 177.392 176.300 0.065 0.000 1.252 47 D CA 0.165 54.201 54.000 0.060 0.000 0.895 47 D CB 0.106 40.929 40.800 0.039 0.000 1.097 47 D HN 0.456 nan 8.370 nan 0.000 0.489 48 L N 3.023 124.284 121.223 0.063 0.000 3.288 48 L HA 0.095 4.435 4.340 -0.000 0.000 0.293 48 L C 1.669 178.560 176.870 0.035 0.000 1.294 48 L CA -0.200 54.673 54.840 0.056 0.000 1.006 48 L CB 0.299 42.403 42.059 0.076 0.000 1.407 48 L HN 0.309 nan 8.230 nan 0.000 0.592 49 S N -1.809 113.908 115.700 0.028 0.000 2.496 49 S HA 0.040 4.510 4.470 -0.000 0.000 0.224 49 S C 0.949 175.556 174.600 0.011 0.000 0.996 49 S CA 0.545 58.757 58.200 0.020 0.000 0.927 49 S CB -0.204 63.008 63.200 0.019 0.000 0.774 49 S HN 0.471 nan 8.310 nan 0.000 0.524 50 T N -3.269 111.289 114.554 0.007 0.000 2.864 50 T HA 0.575 4.925 4.350 -0.000 0.000 0.299 50 T C -2.784 171.910 174.700 -0.009 0.000 1.166 50 T CA -1.684 60.414 62.100 -0.002 0.000 1.007 50 T CB 1.348 70.215 68.868 -0.003 0.000 1.219 50 T HN -0.257 nan 8.240 nan 0.000 0.506 51 P HA -0.090 nan 4.420 nan 0.000 0.215 51 P C 0.943 178.231 177.300 -0.021 0.000 1.157 51 P CA 1.261 64.344 63.100 -0.028 0.000 0.874 51 P CB -0.027 31.653 31.700 -0.034 0.000 0.790 52 D N -0.936 119.454 120.400 -0.016 0.000 2.144 52 D HA -0.097 4.543 4.640 -0.000 0.000 0.200 52 D C 2.001 178.296 176.300 -0.007 0.000 0.978 52 D CA 1.484 55.476 54.000 -0.013 0.000 0.833 52 D CB -0.821 39.973 40.800 -0.011 0.000 0.961 52 D HN 0.071 nan 8.370 nan 0.000 0.470 53 A N 0.637 123.455 122.820 -0.002 0.000 1.933 53 A HA -0.133 4.186 4.320 -0.000 0.000 0.218 53 A C 2.510 180.101 177.584 0.011 0.000 1.175 53 A CA 1.182 53.223 52.037 0.006 0.000 0.628 53 A CB -0.628 18.380 19.000 0.013 0.000 0.814 53 A HN 0.149 nan 8.150 nan 0.000 0.444 54 V N -0.143 119.775 119.914 0.007 0.000 2.283 54 V HA -0.243 3.877 4.120 -0.000 0.000 0.243 54 V C 2.670 178.763 176.094 -0.003 0.000 1.039 54 V CA 1.913 64.218 62.300 0.009 0.000 1.016 54 V CB -0.638 31.182 31.823 -0.004 0.000 0.650 54 V HN 0.491 nan 8.190 nan 0.000 0.449 55 M N 0.602 120.194 119.600 -0.014 0.000 2.159 55 M HA -0.049 4.431 4.480 -0.000 0.000 0.263 55 M C 2.105 178.393 176.300 -0.020 0.000 1.063 55 M CA 2.026 57.314 55.300 -0.020 0.000 1.110 55 M CB -1.567 31.019 32.600 -0.024 0.000 1.374 55 M HN 0.458 nan 8.290 nan 0.000 0.411 56 G N -0.010 108.781 108.800 -0.016 0.000 3.042 56 G HA2 -0.076 3.884 3.960 -0.000 0.000 0.212 56 G HA3 -0.076 3.884 3.960 -0.000 0.000 0.212 56 G C 0.592 175.480 174.900 -0.021 0.000 1.166 56 G CA -0.277 44.812 45.100 -0.019 0.000 0.767 56 G HN 0.398 nan 8.290 nan 0.000 0.546 57 N N 1.473 120.164 118.700 -0.015 0.000 2.434 57 N HA 0.070 4.810 4.740 -0.000 0.000 0.268 57 N C -1.342 174.137 175.510 -0.052 0.000 1.256 57 N CA -1.330 51.709 53.050 -0.017 0.000 0.914 57 N CB 1.946 40.443 38.487 0.018 0.000 1.088 57 N HN -0.062 nan 8.380 nan 0.000 0.478 58 P HA -0.106 nan 4.420 nan 0.000 0.218 58 P C 0.704 177.908 177.300 -0.160 0.000 1.148 58 P CA 1.456 64.502 63.100 -0.090 0.000 0.822 58 P CB 0.374 32.028 31.700 -0.075 0.000 0.784 59 K N -0.707 119.535 120.400 -0.262 0.000 2.167 59 K HA -0.008 4.312 4.320 -0.000 0.000 0.203 59 K C 1.981 178.232 176.600 -0.581 0.000 1.052 59 K CA 0.742 56.677 56.287 -0.586 0.000 0.956 59 K CB -0.521 31.404 32.500 -0.958 0.000 0.735 59 K HN -0.025 nan 8.250 nan 0.000 0.451 60 V N 1.873 121.657 119.914 -0.217 0.000 2.307 60 V HA -0.255 3.865 4.120 -0.000 0.000 0.245 60 V C 1.985 178.073 176.094 -0.009 0.000 1.045 60 V CA 1.721 64.030 62.300 0.015 0.000 1.024 60 V CB -0.327 31.521 31.823 0.042 0.000 0.651 60 V HN 0.265 nan 8.190 nan 0.000 0.449 61 K N 0.229 120.600 120.400 -0.048 0.000 2.057 61 K HA -0.134 4.186 4.320 -0.000 0.000 0.207 61 K C 2.287 178.870 176.600 -0.029 0.000 1.049 61 K CA 1.516 57.780 56.287 -0.038 0.000 0.931 61 K CB -0.424 32.049 32.500 -0.046 0.000 0.714 61 K HN 0.478 nan 8.250 nan 0.000 0.440 62 A N 0.672 123.461 122.820 -0.052 0.000 1.898 62 A HA -0.207 4.113 4.320 -0.000 0.000 0.216 62 A C 1.935 179.549 177.584 0.050 0.000 1.181 62 A CA 1.688 53.711 52.037 -0.023 0.000 0.620 62 A CB -0.673 18.290 19.000 -0.061 0.000 0.819 62 A HN 0.323 nan 8.150 nan 0.000 0.442 63 H N -0.289 118.767 119.070 -0.023 0.000 2.357 63 H HA 0.008 4.564 4.556 -0.000 0.000 0.301 63 H C 2.206 177.591 175.328 0.093 0.000 1.082 63 H CA 1.560 57.671 56.048 0.105 0.000 1.342 63 H CB -0.571 29.362 29.762 0.285 0.000 1.389 63 H HN 0.349 nan 8.280 nan 0.000 0.511 64 G N 0.538 109.348 108.800 0.018 0.000 2.440 64 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.218 64 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.218 64 G C 1.703 176.582 174.900 -0.035 0.000 1.154 64 G CA 0.934 46.014 45.100 -0.034 0.000 0.767 64 G HN 0.486 nan 8.290 nan 0.000 0.552 65 K N 0.750 121.140 120.400 -0.016 0.000 2.097 65 K HA -0.080 4.240 4.320 -0.000 0.000 0.205 65 K C 2.355 178.965 176.600 0.017 0.000 1.050 65 K CA 1.572 57.861 56.287 0.003 0.000 0.938 65 K CB -0.245 32.257 32.500 0.002 0.000 0.718 65 K HN 0.324 nan 8.250 nan 0.000 0.442 66 K N 0.566 120.960 120.400 -0.010 0.000 2.025 66 K HA -0.088 4.232 4.320 -0.000 0.000 0.207 66 K C 1.964 178.564 176.600 0.001 0.000 1.049 66 K CA 1.264 57.554 56.287 0.006 0.000 0.933 66 K CB 0.040 32.553 32.500 0.021 0.000 0.714 66 K HN 0.024 nan 8.250 nan 0.000 0.438 67 V N 1.769 121.622 119.914 -0.101 0.000 2.295 67 V HA -0.242 3.878 4.120 -0.000 0.000 0.246 67 V C 2.334 178.492 176.094 0.106 0.000 1.049 67 V CA 1.507 63.793 62.300 -0.024 0.000 1.024 67 V CB -0.285 31.474 31.823 -0.107 0.000 0.648 67 V HN 0.416 nan 8.190 nan 0.000 0.447 68 L N 0.038 121.318 121.223 0.096 0.000 2.313 68 L HA 0.005 4.345 4.340 -0.000 0.000 0.214 68 L C 2.415 179.478 176.870 0.321 0.000 1.119 68 L CA 1.380 56.343 54.840 0.204 0.000 0.809 68 L CB -0.887 41.259 42.059 0.145 0.000 0.933 68 L HN 0.488 nan 8.230 nan 0.000 0.449 69 G N -0.389 108.538 108.800 0.211 0.000 2.440 69 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.218 69 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.218 69 G C 1.669 176.700 174.900 0.219 0.000 1.154 69 G CA 0.801 46.024 45.100 0.206 0.000 0.767 69 G HN 0.497 nan 8.290 nan 0.000 0.552 70 A N 0.167 123.117 122.820 0.216 0.000 1.930 70 A HA 0.141 4.461 4.320 -0.000 0.000 0.217 70 A C 2.143 179.928 177.584 0.336 0.000 1.175 70 A CA 1.424 53.595 52.037 0.223 0.000 0.627 70 A CB -0.489 18.652 19.000 0.235 0.000 0.815 70 A HN 0.396 nan 8.150 nan 0.000 0.443 71 F N 0.837 120.918 119.950 0.217 0.000 2.075 71 F HA -0.170 4.357 4.527 -0.000 0.000 0.297 71 F C 2.733 178.576 175.800 0.071 0.000 1.113 71 F CA 1.966 60.069 58.000 0.171 0.000 1.218 71 F CB -0.442 38.596 39.000 0.062 0.000 0.984 71 F HN 0.240 nan 8.300 nan 0.000 0.472 72 S N 0.065 115.982 115.700 0.362 0.000 2.359 72 S HA -0.238 4.231 4.470 -0.000 0.000 0.224 72 S C 1.842 176.458 174.600 0.026 0.000 1.035 72 S CA 1.976 60.328 58.200 0.255 0.000 1.018 72 S CB -0.704 62.910 63.200 0.690 0.000 0.876 72 S HN 0.514 nan 8.310 nan 0.000 0.448 73 D N 0.666 121.104 120.400 0.064 0.000 2.117 73 D HA -0.029 4.611 4.640 -0.000 0.000 0.197 73 D C 2.081 178.295 176.300 -0.144 0.000 0.987 73 D CA 1.325 55.315 54.000 -0.018 0.000 0.829 73 D CB -1.051 39.761 40.800 0.020 0.000 0.961 73 D HN 0.560 nan 8.370 nan 0.000 0.460 74 G N 0.497 109.214 108.800 -0.139 0.000 2.471 74 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.219 74 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.219 74 G C 1.656 176.412 174.900 -0.240 0.000 1.125 74 G CA 0.012 45.010 45.100 -0.169 0.000 0.775 74 G HN 0.265 nan 8.290 nan 0.000 0.548 75 L N 0.538 121.521 121.223 -0.401 0.000 2.456 75 L HA 0.012 4.352 4.340 -0.000 0.000 0.224 75 L C 3.013 179.657 176.870 -0.378 0.000 1.148 75 L CA 0.585 55.141 54.840 -0.474 0.000 0.825 75 L CB -0.165 41.484 42.059 -0.685 0.000 0.937 75 L HN 0.308 nan 8.230 nan 0.000 0.450 76 A N -1.256 121.282 122.820 -0.471 0.000 2.208 76 A HA -0.053 4.267 4.320 -0.000 0.000 0.209 76 A C 0.417 177.615 177.584 -0.643 0.000 1.161 76 A CA 0.465 52.151 52.037 -0.585 0.000 0.782 76 A CB -0.548 18.017 19.000 -0.725 0.000 0.816 76 A HN 0.545 nan 8.150 nan 0.000 0.477 77 H N -1.000 117.996 119.070 -0.125 0.000 2.439 77 H HA 0.302 4.857 4.556 -0.000 0.000 0.230 77 H C 0.064 175.332 175.328 -0.100 0.000 1.420 77 H CA -0.702 55.279 56.048 -0.111 0.000 1.305 77 H CB 0.658 30.339 29.762 -0.135 0.000 1.667 77 H HN 0.115 nan 8.280 nan 0.000 0.515 78 L N 0.623 121.829 121.223 -0.029 0.000 2.492 78 L HA -0.028 4.312 4.340 -0.000 0.000 0.223 78 L C 1.486 178.343 176.870 -0.022 0.000 1.132 78 L CA 0.985 55.796 54.840 -0.048 0.000 0.850 78 L CB -0.276 41.733 42.059 -0.084 0.000 0.966 78 L HN 0.576 nan 8.230 nan 0.000 0.454 79 D N -0.158 120.234 120.400 -0.013 0.000 2.144 79 D HA -0.114 4.526 4.640 -0.000 0.000 0.200 79 D C 0.808 177.087 176.300 -0.036 0.000 0.978 79 D CA 1.036 55.021 54.000 -0.026 0.000 0.833 79 D CB 0.242 41.025 40.800 -0.027 0.000 0.961 79 D HN 0.185 nan 8.370 nan 0.000 0.470 80 N N 0.082 118.764 118.700 -0.029 0.000 2.722 80 N HA 0.089 4.829 4.740 -0.000 0.000 0.242 80 N C 0.752 176.248 175.510 -0.024 0.000 1.398 80 N CA -0.098 52.926 53.050 -0.043 0.000 0.755 80 N CB 0.230 38.683 38.487 -0.056 0.000 1.268 80 N HN -0.082 nan 8.380 nan 0.000 0.522 81 L N 0.935 122.160 121.223 0.004 0.000 2.079 81 L HA -0.136 4.204 4.340 -0.000 0.000 0.210 81 L C 1.987 178.916 176.870 0.098 0.000 1.081 81 L CA 1.164 56.059 54.840 0.092 0.000 0.752 81 L CB -0.059 42.045 42.059 0.075 0.000 0.896 81 L HN 0.357 nan 8.230 nan 0.000 0.433 82 K N -0.008 120.371 120.400 -0.035 0.000 2.063 82 K HA -0.145 4.175 4.320 -0.000 0.000 0.208 82 K C 2.155 178.734 176.600 -0.035 0.000 1.048 82 K CA 1.407 57.630 56.287 -0.107 0.000 0.928 82 K CB -0.522 31.738 32.500 -0.400 0.000 0.713 82 K HN 0.407 nan 8.250 nan 0.000 0.442 83 G N 0.316 109.086 108.800 -0.050 0.000 2.421 83 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.216 83 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.216 83 G C 1.493 176.356 174.900 -0.063 0.000 1.171 83 G CA 1.266 46.339 45.100 -0.044 0.000 0.775 83 G HN 0.216 nan 8.290 nan 0.000 0.543 84 T N 0.734 115.235 114.554 -0.088 0.000 2.788 84 T HA -0.058 4.292 4.350 -0.000 0.000 0.268 84 T C 1.598 176.086 174.700 -0.354 0.000 1.044 84 T CA 0.871 62.831 62.100 -0.234 0.000 1.139 84 T CB -0.261 68.451 68.868 -0.260 0.000 0.867 84 T HN 0.238 nan 8.240 nan 0.000 0.454 85 F N 0.566 120.475 119.950 -0.067 0.000 2.660 85 F HA 0.497 5.024 4.527 -0.000 0.000 0.302 85 F C 1.971 177.752 175.800 -0.033 0.000 1.103 85 F CA -0.597 57.364 58.000 -0.064 0.000 1.340 85 F CB -0.346 38.589 39.000 -0.109 0.000 1.048 85 F HN 0.077 nan 8.300 nan 0.000 0.551 86 A N -0.102 122.772 122.820 0.090 0.000 1.883 86 A HA -0.189 4.131 4.320 -0.000 0.000 0.217 86 A C 2.331 179.959 177.584 0.073 0.000 1.186 86 A CA 2.484 54.574 52.037 0.088 0.000 0.624 86 A CB -1.089 17.945 19.000 0.057 0.000 0.822 86 A HN 0.296 nan 8.150 nan 0.000 0.444 87 T N 0.345 114.925 114.554 0.042 0.000 2.708 87 T HA -0.088 4.262 4.350 -0.000 0.000 0.266 87 T C 1.787 176.537 174.700 0.083 0.000 1.037 87 T CA 1.513 63.637 62.100 0.040 0.000 1.146 87 T CB -0.356 68.519 68.868 0.011 0.000 0.865 87 T HN 0.362 nan 8.240 nan 0.000 0.435 88 L N 0.668 121.969 121.223 0.129 0.000 2.141 88 L HA -0.055 4.285 4.340 -0.000 0.000 0.209 88 L C 2.841 179.872 176.870 0.270 0.000 1.094 88 L CA 0.779 55.759 54.840 0.235 0.000 0.763 88 L CB -0.487 41.739 42.059 0.280 0.000 0.908 88 L HN 0.280 nan 8.230 nan 0.000 0.437 89 S N 0.129 115.930 115.700 0.168 0.000 2.348 89 S HA -0.219 4.251 4.470 -0.000 0.000 0.221 89 S C 1.811 176.447 174.600 0.059 0.000 1.033 89 S CA 1.645 59.942 58.200 0.162 0.000 1.010 89 S CB -0.067 63.232 63.200 0.165 0.000 0.891 89 S HN 0.456 nan 8.310 nan 0.000 0.442 90 E N 0.507 120.715 120.200 0.013 0.000 2.085 90 E HA -0.164 4.186 4.350 -0.000 0.000 0.194 90 E C 2.095 178.652 176.600 -0.073 0.000 0.994 90 E CA 1.373 57.732 56.400 -0.069 0.000 0.801 90 E CB -0.331 29.361 29.700 -0.014 0.000 0.743 90 E HN 0.441 nan 8.360 nan 0.000 0.453 91 L N 0.553 121.780 121.223 0.006 0.000 2.012 91 L HA -0.203 4.136 4.340 -0.000 0.000 0.210 91 L C 1.959 178.779 176.870 -0.082 0.000 1.073 91 L CA 2.040 56.860 54.840 -0.035 0.000 0.748 91 L CB -0.369 41.687 42.059 -0.006 0.000 0.891 91 L HN 0.088 nan 8.230 nan 0.000 0.431 92 H N -2.163 116.902 119.070 -0.008 0.000 2.457 92 H HA -0.127 4.429 4.556 -0.000 0.000 0.294 92 H C 2.308 177.581 175.328 -0.091 0.000 1.064 92 H CA 1.552 57.645 56.048 0.074 0.000 1.330 92 H CB -0.428 29.573 29.762 0.399 0.000 1.395 92 H HN 0.553 nan 8.280 nan 0.000 0.541 93 C N 0.205 119.298 119.300 -0.345 0.000 2.543 93 C HA -0.070 4.390 4.460 -0.000 0.000 0.281 93 C C 2.150 176.898 174.990 -0.404 0.000 1.276 93 C CA 0.953 59.500 59.018 -0.785 0.000 1.700 93 C CB -0.359 26.574 27.740 -1.344 0.000 2.093 93 C HN 0.531 nan 8.230 nan 0.000 0.488 94 D N 0.023 120.236 120.400 -0.311 0.000 2.289 94 D HA 0.007 4.647 4.640 -0.000 0.000 0.207 94 D C 2.090 178.189 176.300 -0.336 0.000 0.966 94 D CA 0.866 54.745 54.000 -0.202 0.000 0.868 94 D CB -0.155 40.609 40.800 -0.060 0.000 0.943 94 D HN 0.448 nan 8.370 nan 0.000 0.514 95 K N -0.127 120.052 120.400 -0.368 0.000 2.306 95 K HA 0.260 4.580 4.320 -0.000 0.000 0.200 95 K C 2.064 178.413 176.600 -0.418 0.000 1.083 95 K CA 0.130 56.230 56.287 -0.311 0.000 0.959 95 K CB 0.090 32.498 32.500 -0.153 0.000 0.994 95 K HN 0.131 nan 8.250 nan 0.000 0.492 96 L N 0.505 121.500 121.223 -0.381 0.000 2.477 96 L HA 0.116 4.456 4.340 -0.000 0.000 0.220 96 L C -0.287 176.532 176.870 -0.086 0.000 1.106 96 L CA 0.073 54.783 54.840 -0.216 0.000 0.851 96 L CB -0.407 41.510 42.059 -0.236 0.000 0.994 96 L HN 0.332 nan 8.230 nan 0.000 0.462 97 H N -0.531 118.574 119.070 0.058 0.000 2.692 97 H HA -0.111 4.445 4.556 -0.000 0.000 0.316 97 H C -0.280 175.166 175.328 0.196 0.000 1.176 97 H CA 0.141 56.267 56.048 0.131 0.000 1.142 97 H CB -2.038 27.798 29.762 0.123 0.000 1.475 97 H HN 0.063 nan 8.280 nan 0.000 0.423 98 V N 1.669 121.674 119.914 0.152 0.000 2.368 98 V HA 0.016 4.136 4.120 -0.000 0.000 0.266 98 V C 1.019 177.114 176.094 0.001 0.000 1.045 98 V CA -0.555 61.666 62.300 -0.130 0.000 0.899 98 V CB 1.621 33.240 31.823 -0.339 0.000 1.006 98 V HN 0.315 nan 8.190 nan 0.000 0.470 99 D N 7.860 128.285 120.400 0.041 0.000 2.531 99 D HA 0.026 4.666 4.640 -0.000 0.000 0.239 99 D C -1.484 174.542 176.300 -0.457 0.000 1.144 99 D CA -1.444 52.505 54.000 -0.085 0.000 0.869 99 D CB 1.728 42.549 40.800 0.035 0.000 1.160 99 D HN 0.243 nan 8.370 nan 0.000 0.484 100 P HA -0.146 nan 4.420 nan 0.000 0.223 100 P C 0.941 177.950 177.300 -0.485 0.000 1.144 100 P CA 0.817 63.461 63.100 -0.759 0.000 0.783 100 P CB 0.260 31.653 31.700 -0.510 0.000 0.771 101 E N 0.587 120.611 120.200 -0.294 0.000 2.160 101 E HA -0.222 4.128 4.350 -0.000 0.000 0.195 101 E C 1.469 177.966 176.600 -0.173 0.000 0.991 101 E CA 1.649 57.955 56.400 -0.157 0.000 0.810 101 E CB -1.119 28.539 29.700 -0.070 0.000 0.742 101 E HN 0.267 nan 8.360 nan 0.000 0.466 102 N N -0.912 117.620 118.700 -0.280 0.000 2.149 102 N HA -0.148 4.592 4.740 -0.000 0.000 0.188 102 N C 1.164 176.577 175.510 -0.162 0.000 1.019 102 N CA 1.463 54.379 53.050 -0.223 0.000 0.857 102 N CB -0.246 38.079 38.487 -0.270 0.000 0.997 102 N HN 0.173 nan 8.380 nan 0.000 0.426 103 F N 0.948 120.859 119.950 -0.067 0.000 2.186 103 F HA 0.043 4.570 4.527 -0.000 0.000 0.299 103 F C 2.140 177.898 175.800 -0.069 0.000 1.090 103 F CA 0.698 58.647 58.000 -0.085 0.000 1.307 103 F CB -0.500 38.419 39.000 -0.134 0.000 1.019 103 F HN -0.028 nan 8.300 nan 0.000 0.489 104 R N 0.223 120.769 120.500 0.077 0.000 2.073 104 R HA -0.054 4.286 4.340 -0.000 0.000 0.229 104 R C 2.237 178.528 176.300 -0.014 0.000 1.120 104 R CA 1.113 57.230 56.100 0.028 0.000 0.967 104 R CB -0.783 29.516 30.300 -0.002 0.000 0.862 104 R HN 0.300 nan 8.270 nan 0.000 0.436 105 L N 0.645 121.820 121.223 -0.081 0.000 2.012 105 L HA -0.211 4.129 4.340 -0.000 0.000 0.210 105 L C 2.470 179.314 176.870 -0.044 0.000 1.073 105 L CA 0.866 55.599 54.840 -0.178 0.000 0.748 105 L CB -0.493 41.353 42.059 -0.355 0.000 0.891 105 L HN 0.175 nan 8.230 nan 0.000 0.431 106 L N 0.341 121.570 121.223 0.011 0.000 2.046 106 L HA -0.077 4.263 4.340 -0.000 0.000 0.208 106 L C 2.380 179.259 176.870 0.014 0.000 1.077 106 L CA 2.072 56.934 54.840 0.037 0.000 0.747 106 L CB -1.118 40.981 42.059 0.067 0.000 0.896 106 L HN 0.146 nan 8.230 nan 0.000 0.432 107 G N -0.634 108.183 108.800 0.028 0.000 2.476 107 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.218 107 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.218 107 G C 1.459 176.396 174.900 0.060 0.000 1.164 107 G CA 0.970 46.093 45.100 0.038 0.000 0.768 107 G HN 0.459 nan 8.290 nan 0.000 0.560 108 N N 0.162 118.899 118.700 0.062 0.000 2.188 108 N HA -0.064 4.676 4.740 -0.000 0.000 0.184 108 N C 2.339 177.902 175.510 0.088 0.000 1.018 108 N CA 0.914 54.016 53.050 0.086 0.000 0.858 108 N CB -0.397 38.138 38.487 0.080 0.000 0.989 108 N HN 0.205 nan 8.380 nan 0.000 0.426 109 V N 1.377 121.343 119.914 0.087 0.000 2.343 109 V HA -0.168 3.951 4.120 -0.000 0.000 0.247 109 V C 2.359 178.459 176.094 0.011 0.000 1.051 109 V CA 0.975 63.316 62.300 0.070 0.000 1.036 109 V CB -0.543 31.333 31.823 0.088 0.000 0.654 109 V HN 0.197 nan 8.190 nan 0.000 0.451 110 L N 0.114 121.332 121.223 -0.009 0.000 2.042 110 L HA -0.144 4.196 4.340 -0.000 0.000 0.210 110 L C 2.368 179.209 176.870 -0.048 0.000 1.076 110 L CA 1.902 56.715 54.840 -0.045 0.000 0.749 110 L CB -0.578 41.420 42.059 -0.101 0.000 0.893 110 L HN 0.128 nan 8.230 nan 0.000 0.432 111 V N -1.077 118.847 119.914 0.017 0.000 2.287 111 V HA -0.383 3.737 4.120 -0.000 0.000 0.248 111 V C 2.650 178.676 176.094 -0.114 0.000 1.053 111 V CA 1.990 64.307 62.300 0.028 0.000 1.027 111 V CB -0.888 31.064 31.823 0.215 0.000 0.646 111 V HN 0.668 nan 8.190 nan 0.000 0.447 112 C N -0.796 118.486 119.300 -0.031 0.000 2.429 112 C HA -0.112 4.348 4.460 -0.000 0.000 0.277 112 C C 2.755 177.693 174.990 -0.087 0.000 1.262 112 C CA 0.893 59.884 59.018 -0.045 0.000 1.733 112 C CB -0.858 26.874 27.740 -0.013 0.000 2.010 112 C HN 0.449 nan 8.230 nan 0.000 0.483 113 V N 0.815 120.678 119.914 -0.084 0.000 2.358 113 V HA -0.191 3.929 4.120 -0.000 0.000 0.246 113 V C 2.319 178.347 176.094 -0.110 0.000 1.047 113 V CA 1.709 63.977 62.300 -0.053 0.000 1.035 113 V CB -0.551 31.238 31.823 -0.058 0.000 0.658 113 V HN 0.556 nan 8.190 nan 0.000 0.452 114 L N -0.002 121.064 121.223 -0.261 0.000 2.046 114 L HA -0.166 4.174 4.340 -0.000 0.000 0.208 114 L C 2.734 179.311 176.870 -0.489 0.000 1.077 114 L CA 1.606 56.229 54.840 -0.362 0.000 0.747 114 L CB -0.814 40.828 42.059 -0.695 0.000 0.896 114 L HN 0.366 nan 8.230 nan 0.000 0.432 115 A N -1.042 121.343 122.820 -0.725 0.000 1.877 115 A HA -0.281 4.039 4.320 -0.000 0.000 0.216 115 A C 2.234 179.815 177.584 -0.004 0.000 1.186 115 A CA 1.688 53.539 52.037 -0.310 0.000 0.620 115 A CB -1.017 17.939 19.000 -0.074 0.000 0.822 115 A HN 0.508 nan 8.150 nan 0.000 0.443 116 H N -2.076 116.924 119.070 -0.117 0.000 2.352 116 H HA -0.247 4.309 4.556 -0.000 0.000 0.299 116 H C 2.176 177.450 175.328 -0.089 0.000 1.097 116 H CA 2.072 58.074 56.048 -0.077 0.000 1.311 116 H CB -0.029 29.688 29.762 -0.074 0.000 1.377 116 H HN 0.760 nan 8.280 nan 0.000 0.504 117 H N -0.724 118.194 119.070 -0.254 0.000 2.363 117 H HA -0.078 4.478 4.556 -0.000 0.000 0.301 117 H C 1.550 176.609 175.328 -0.448 0.000 1.074 117 H CA 1.916 57.690 56.048 -0.456 0.000 1.354 117 H CB -0.171 29.228 29.762 -0.605 0.000 1.397 117 H HN 0.220 nan 8.280 nan 0.000 0.516 118 F N -0.061 119.794 119.950 -0.159 0.000 2.698 118 F HA 0.222 4.749 4.527 0.000 0.000 0.295 118 F C 2.050 177.817 175.800 -0.054 0.000 1.124 118 F CA 0.732 58.663 58.000 -0.116 0.000 1.426 118 F CB -0.056 38.982 39.000 0.064 0.000 1.120 118 F HN 0.499 nan 8.300 nan 0.000 0.583 119 G N 1.671 110.542 108.800 0.119 0.000 2.583 119 G HA2 -0.449 3.510 3.960 -0.000 0.000 0.292 119 G HA3 -0.449 3.510 3.960 -0.000 0.000 0.292 119 G C 1.365 176.365 174.900 0.166 0.000 1.203 119 G CA 0.632 45.792 45.100 0.100 0.000 0.987 119 G HN 0.417 nan 8.290 nan 0.000 0.554 120 K N 1.134 121.601 120.400 0.113 0.000 2.280 120 K HA -0.028 4.292 4.320 -0.000 0.000 0.202 120 K C 2.090 178.761 176.600 0.119 0.000 1.047 120 K CA 2.032 58.382 56.287 0.104 0.000 0.942 120 K CB -0.126 32.412 32.500 0.062 0.000 0.739 120 K HN 0.650 nan 8.250 nan 0.000 0.457 121 E N 0.559 120.850 120.200 0.152 0.000 2.265 121 E HA -0.153 4.196 4.350 -0.000 0.000 0.196 121 E C -0.180 176.511 176.600 0.152 0.000 0.996 121 E CA 0.285 56.769 56.400 0.139 0.000 0.832 121 E CB -0.024 29.784 29.700 0.180 0.000 0.756 121 E HN 0.350 nan 8.360 nan 0.000 0.491 122 F N 2.923 122.909 119.950 0.060 0.000 2.661 122 F HA 0.092 4.619 4.527 0.000 0.000 0.356 122 F C 0.155 175.978 175.800 0.038 0.000 1.244 122 F CA -0.245 57.775 58.000 0.033 0.000 1.290 122 F CB -0.513 38.537 39.000 0.083 0.000 1.677 122 F HN -0.156 nan 8.300 nan 0.000 0.649 123 T N 1.649 116.127 114.554 -0.127 0.000 2.802 123 T HA 0.167 4.517 4.350 -0.000 0.000 0.305 123 T C -1.532 173.045 174.700 -0.205 0.000 1.053 123 T CA -1.344 60.690 62.100 -0.110 0.000 1.058 123 T CB 1.014 69.838 68.868 -0.073 0.000 0.988 123 T HN 0.172 nan 8.240 nan 0.000 0.539 124 P HA -0.033 nan 4.420 nan 0.000 0.215 124 P C -1.465 175.758 177.300 -0.129 0.000 1.157 124 P CA 1.276 64.312 63.100 -0.106 0.000 0.874 124 P CB -1.107 30.565 31.700 -0.046 0.000 0.790 125 P HA -0.093 nan 4.420 nan 0.000 0.217 125 P C 1.575 178.802 177.300 -0.123 0.000 1.150 125 P CA 0.994 64.038 63.100 -0.092 0.000 0.832 125 P CB -0.422 31.240 31.700 -0.064 0.000 0.787 126 V N 0.079 119.881 119.914 -0.186 0.000 2.343 126 V HA -0.272 3.848 4.120 -0.000 0.000 0.247 126 V C 2.730 178.648 176.094 -0.292 0.000 1.051 126 V CA 1.903 64.088 62.300 -0.193 0.000 1.036 126 V CB -1.242 30.438 31.823 -0.239 0.000 0.654 126 V HN 0.192 nan 8.190 nan 0.000 0.451 127 Q N 0.108 119.509 119.800 -0.665 0.000 2.061 127 Q HA -0.258 4.082 4.340 -0.000 0.000 0.204 127 Q C 2.257 178.224 176.000 -0.054 0.000 0.984 127 Q CA 2.260 57.762 55.803 -0.501 0.000 0.846 127 Q CB -0.305 28.201 28.738 -0.387 0.000 0.902 127 Q HN 0.621 nan 8.270 nan 0.000 0.421 128 A N 0.709 123.486 122.820 -0.071 0.000 1.940 128 A HA -0.138 4.182 4.320 -0.000 0.000 0.219 128 A C 2.270 179.848 177.584 -0.010 0.000 1.176 128 A CA 1.784 53.808 52.037 -0.021 0.000 0.631 128 A CB -0.924 18.053 19.000 -0.038 0.000 0.814 128 A HN 0.586 nan 8.150 nan 0.000 0.446 129 A N -1.634 121.170 122.820 -0.026 0.000 1.898 129 A HA -0.064 4.256 4.320 -0.000 0.000 0.216 129 A C 2.083 179.614 177.584 -0.089 0.000 1.181 129 A CA 1.490 53.483 52.037 -0.073 0.000 0.620 129 A CB -0.770 18.168 19.000 -0.103 0.000 0.819 129 A HN 0.571 nan 8.150 nan 0.000 0.442 130 Y N 0.301 120.621 120.300 0.032 0.000 2.242 130 Y HA -0.202 4.348 4.550 -0.000 0.000 0.291 130 Y C 2.837 178.807 175.900 0.116 0.000 1.137 130 Y CA 1.705 59.884 58.100 0.131 0.000 1.181 130 Y CB -0.029 38.609 38.460 0.298 0.000 0.989 130 Y HN 0.323 nan 8.280 nan 0.000 0.527 131 Q N 0.471 120.395 119.800 0.206 0.000 2.124 131 Q HA -0.199 4.141 4.340 -0.000 0.000 0.202 131 Q C 2.016 178.053 176.000 0.063 0.000 0.977 131 Q CA 1.440 57.323 55.803 0.134 0.000 0.850 131 Q CB -0.313 28.482 28.738 0.095 0.000 0.901 131 Q HN 0.511 nan 8.270 nan 0.000 0.429 132 K N -0.008 120.398 120.400 0.009 0.000 2.057 132 K HA -0.069 4.251 4.320 -0.000 0.000 0.206 132 K C 2.176 178.746 176.600 -0.049 0.000 1.050 132 K CA 0.926 57.190 56.287 -0.038 0.000 0.935 132 K CB -0.168 32.283 32.500 -0.082 0.000 0.715 132 K HN -0.023 nan 8.250 nan 0.000 0.439 133 V N 1.422 121.293 119.914 -0.072 0.000 2.379 133 V HA -0.183 3.937 4.120 -0.000 0.000 0.245 133 V C 2.206 178.293 176.094 -0.011 0.000 1.044 133 V CA 1.711 63.944 62.300 -0.111 0.000 1.036 133 V CB 0.052 31.721 31.823 -0.257 0.000 0.664 133 V HN 0.263 nan 8.190 nan 0.000 0.453 134 V N -1.116 118.870 119.914 0.119 0.000 2.515 134 V HA -0.034 4.086 4.120 -0.000 0.000 0.250 134 V C 2.439 178.576 176.094 0.071 0.000 1.058 134 V CA 1.815 64.224 62.300 0.181 0.000 1.064 134 V CB -1.334 30.616 31.823 0.211 0.000 0.675 134 V HN 0.412 nan 8.190 nan 0.000 0.461 135 A N 1.478 124.322 122.820 0.039 0.000 1.898 135 A HA 0.087 4.407 4.320 -0.000 0.000 0.216 135 A C 2.398 179.968 177.584 -0.024 0.000 1.181 135 A CA 1.861 53.905 52.037 0.011 0.000 0.620 135 A CB -1.492 17.514 19.000 0.010 0.000 0.819 135 A HN 0.686 nan 8.150 nan 0.000 0.442 136 G N -0.448 108.324 108.800 -0.047 0.000 2.446 136 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.217 136 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.217 136 G C 1.513 176.329 174.900 -0.141 0.000 1.168 136 G CA 1.358 46.412 45.100 -0.077 0.000 0.771 136 G HN 0.323 nan 8.290 nan 0.000 0.551 137 V N 1.439 121.231 119.914 -0.203 0.000 2.358 137 V HA -0.075 4.045 4.120 -0.000 0.000 0.246 137 V C 3.307 179.171 176.094 -0.383 0.000 1.047 137 V CA 1.942 63.987 62.300 -0.426 0.000 1.035 137 V CB -0.777 30.770 31.823 -0.460 0.000 0.658 137 V HN 0.481 nan 8.190 nan 0.000 0.452 138 A N 0.272 122.989 122.820 -0.172 0.000 1.902 138 A HA -0.258 4.062 4.320 -0.000 0.000 0.217 138 A C 2.055 179.605 177.584 -0.056 0.000 1.181 138 A CA 2.206 54.194 52.037 -0.082 0.000 0.623 138 A CB -0.846 18.187 19.000 0.055 0.000 0.818 138 A HN 0.684 nan 8.150 nan 0.000 0.443 139 N N -0.003 118.671 118.700 -0.045 0.000 2.166 139 N HA -0.097 4.643 4.740 -0.000 0.000 0.186 139 N C 1.972 177.484 175.510 0.004 0.000 1.019 139 N CA 0.930 53.980 53.050 0.000 0.000 0.856 139 N CB -0.226 38.264 38.487 0.005 0.000 0.993 139 N HN 0.512 nan 8.380 nan 0.000 0.426 140 A N 1.302 124.073 122.820 -0.081 0.000 1.902 140 A HA -0.069 4.251 4.320 -0.000 0.000 0.217 140 A C 2.106 179.674 177.584 -0.027 0.000 1.181 140 A CA 1.000 53.005 52.037 -0.054 0.000 0.623 140 A CB -0.640 18.322 19.000 -0.065 0.000 0.818 140 A HN 0.172 nan 8.150 nan 0.000 0.443 141 L N -0.936 120.148 121.223 -0.232 0.000 2.275 141 L HA -0.103 4.237 4.340 -0.000 0.000 0.215 141 L C 2.771 179.686 176.870 0.075 0.000 1.119 141 L CA 0.769 55.425 54.840 -0.307 0.000 0.790 141 L CB -0.271 41.099 42.059 -1.148 0.000 0.919 141 L HN 0.432 nan 8.230 nan 0.000 0.443 142 A N -1.467 121.416 122.820 0.105 0.000 2.169 142 A HA -0.170 4.150 4.320 -0.000 0.000 0.212 142 A C 1.941 179.671 177.584 0.243 0.000 1.153 142 A CA 0.635 52.732 52.037 0.100 0.000 0.756 142 A CB -0.590 18.411 19.000 0.001 0.000 0.813 142 A HN 0.416 nan 8.150 nan 0.000 0.471 143 H N 0.486 119.635 119.070 0.133 0.000 2.389 143 H HA 0.026 4.582 4.556 -0.000 0.000 0.299 143 H C 1.100 176.494 175.328 0.110 0.000 1.081 143 H CA 1.615 57.722 56.048 0.100 0.000 1.345 143 H CB 0.255 30.055 29.762 0.063 0.000 1.393 143 H HN 0.153 nan 8.280 nan 0.000 0.520 144 K N 0.518 120.995 120.400 0.128 0.000 2.476 144 K HA 0.003 4.323 4.320 -0.000 0.000 0.196 144 K C -0.741 175.645 176.600 -0.357 0.000 1.025 144 K CA -0.048 56.186 56.287 -0.088 0.000 1.138 144 K CB -0.200 32.266 32.500 -0.055 0.000 0.860 144 K HN 0.351 nan 8.250 nan 0.000 0.515 145 Y N 2.350 122.489 120.300 -0.268 0.000 2.556 145 Y HA 0.071 4.621 4.550 -0.000 0.000 0.352 145 Y C 0.804 176.625 175.900 -0.132 0.000 1.006 145 Y CA -0.936 57.007 58.100 -0.261 0.000 1.277 145 Y CB -0.141 38.287 38.460 -0.053 0.000 1.136 145 Y HN 0.165 nan 8.280 nan 0.000 0.523 146 H N 0.000 119.129 119.070 0.098 0.000 2.539 146 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 146 H CA 0.000 56.074 56.048 0.043 0.000 1.023 146 H CB 0.000 29.766 29.762 0.006 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496