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 2qow_1_L DATA FIRST_RESID 1 DATA SEQUENCE ATVNQLVRKP RARKVAKSNV PALEACPQKR GVCTRVYTTT PKKPNSALRK DATA SEQUENCE VCRVRLTNGF EVTSYIGGEG HNLQEHSVIL IRGGRVKDLP GVRYHTVRGA DATA SEQUENCE LDCSGVKDRK QARSKYGVKR PKA 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.584 177.584 -0.000 0.000 1.274 1 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 1 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 2 T N -0.482 114.072 114.554 -0.000 0.000 2.940 2 T HA 0.385 4.735 4.350 0.000 0.000 0.309 2 T C 1.529 176.229 174.700 -0.000 0.000 1.056 2 T CA 0.267 62.367 62.100 -0.000 0.000 1.137 2 T CB 0.849 69.717 68.868 -0.000 0.000 0.976 2 T HN 0.728 nan 8.240 nan 0.000 0.547 3 V N 3.646 123.560 119.914 0.000 0.000 2.226 3 V HA -0.364 3.756 4.120 0.000 0.000 0.254 3 V C 2.682 178.776 176.094 0.000 0.000 1.065 3 V CA 2.726 65.026 62.300 0.000 0.000 1.039 3 V CB -1.472 30.351 31.823 0.000 0.000 0.653 3 V HN 0.933 nan 8.190 nan 0.000 0.450 4 N N -0.247 118.454 118.700 0.000 0.000 2.069 4 N HA -0.264 4.476 4.740 0.000 0.000 0.196 4 N C 1.832 177.342 175.510 0.000 0.000 1.024 4 N CA 2.082 55.132 53.050 0.000 0.000 0.869 4 N CB -0.411 38.076 38.487 0.000 0.000 1.035 4 N HN 0.631 nan 8.380 nan 0.000 0.434 5 Q N 0.083 119.883 119.800 0.000 0.000 2.014 5 Q HA -0.148 4.192 4.340 0.000 0.000 0.207 5 Q C 2.157 178.157 176.000 0.000 0.000 0.993 5 Q CA 1.429 57.232 55.803 0.000 0.000 0.850 5 Q CB -0.410 28.328 28.738 0.000 0.000 0.916 5 Q HN 0.453 nan 8.270 nan 0.000 0.417 6 L N 0.226 121.449 121.223 0.000 0.000 2.079 6 L HA -0.188 4.152 4.340 0.000 0.000 0.210 6 L C 2.440 179.310 176.870 0.000 0.000 1.081 6 L CA 0.748 55.588 54.840 0.000 0.000 0.752 6 L CB -0.946 41.113 42.059 0.000 0.000 0.896 6 L HN 0.088 nan 8.230 nan 0.000 0.433 7 V N 0.205 120.119 119.914 0.000 0.000 2.380 7 V HA -0.302 3.818 4.120 0.000 0.000 0.251 7 V C 2.571 178.665 176.094 0.001 0.000 1.063 7 V CA 2.010 64.310 62.300 0.000 0.000 1.055 7 V CB -0.729 31.094 31.823 0.000 0.000 0.657 7 V HN 0.468 nan 8.190 nan 0.000 0.455 8 R N -0.547 119.953 120.500 0.000 0.000 2.189 8 R HA 0.115 4.455 4.340 0.000 0.000 0.203 8 R C 0.694 176.994 176.300 0.001 0.000 1.012 8 R CA 0.315 56.416 56.100 0.001 0.000 1.015 8 R CB 0.172 30.472 30.300 0.000 0.000 0.938 8 R HN 0.210 nan 8.270 nan 0.000 0.472 9 K N 0.732 121.133 120.400 0.001 0.000 2.679 9 K HA 0.275 4.595 4.320 0.000 0.000 0.188 9 K C -2.689 173.911 176.600 0.001 0.000 1.055 9 K CA -2.256 54.031 56.287 0.001 0.000 1.006 9 K CB 1.414 33.914 32.500 0.000 0.000 1.317 9 K HN -0.165 nan 8.250 nan 0.000 0.584 10 P HA -0.024 nan 4.420 nan 0.000 0.269 10 P C -0.469 176.831 177.300 0.001 0.000 1.205 10 P CA -0.162 62.939 63.100 0.001 0.000 0.780 10 P CB 0.542 32.243 31.700 0.001 0.000 0.858 11 R N 1.386 121.886 120.500 0.001 0.000 2.458 11 R HA 0.229 4.569 4.340 0.000 0.000 0.303 11 R C 0.037 176.338 176.300 0.001 0.000 1.013 11 R CA -0.006 56.094 56.100 0.001 0.000 1.026 11 R CB -0.522 29.778 30.300 0.000 0.000 0.948 11 R HN 0.462 nan 8.270 nan 0.000 0.417 12 A N 6.060 128.880 122.820 0.001 0.000 2.410 12 A HA 0.171 4.491 4.320 0.000 0.000 0.292 12 A C 0.963 178.547 177.584 0.001 0.000 1.232 12 A CA -0.506 51.532 52.037 0.001 0.000 0.893 12 A CB 0.262 19.263 19.000 0.001 0.000 1.131 12 A HN 0.569 nan 8.150 nan 0.000 0.530 13 R N 2.282 122.782 120.500 0.001 0.000 2.150 13 R HA 0.189 4.529 4.340 0.000 0.000 0.197 13 R C 0.498 176.799 176.300 0.001 0.000 1.084 13 R CA 1.144 57.244 56.100 0.001 0.000 0.998 13 R CB -0.875 29.425 30.300 0.001 0.000 0.737 13 R HN 0.878 nan 8.270 nan 0.000 0.503 14 K N -1.219 119.182 120.400 0.002 0.000 3.957 14 K HA -0.023 4.297 4.320 0.000 0.000 0.464 14 K C -0.854 175.748 176.600 0.003 0.000 1.065 14 K CA 0.216 56.505 56.287 0.002 0.000 0.865 14 K CB 0.030 32.530 32.500 0.001 0.000 1.556 14 K HN 0.170 nan 8.250 nan 0.000 0.597 15 V N -1.823 118.093 119.914 0.004 0.000 2.967 15 V HA 0.588 4.708 4.120 0.000 0.000 0.364 15 V C 0.633 176.730 176.094 0.006 0.000 1.373 15 V CA -0.048 62.255 62.300 0.005 0.000 1.193 15 V CB 0.170 31.997 31.823 0.007 0.000 1.236 15 V HN 1.042 nan 8.190 nan 0.000 0.582 16 A N 2.386 125.208 122.820 0.004 0.000 2.610 16 A HA 0.173 4.493 4.320 0.000 0.000 0.250 16 A C 1.006 178.593 177.584 0.005 0.000 0.978 16 A CA 1.138 53.176 52.037 0.003 0.000 0.827 16 A CB -0.132 18.868 19.000 0.001 0.000 0.867 16 A HN 0.969 nan 8.150 nan 0.000 0.495 17 K N 2.705 123.109 120.400 0.006 0.000 2.829 17 K HA 0.598 4.918 4.320 0.000 0.000 0.302 17 K C 0.767 177.372 176.600 0.008 0.000 1.028 17 K CA 0.221 56.515 56.287 0.011 0.000 1.054 17 K CB -0.473 32.035 32.500 0.014 0.000 1.279 17 K HN 0.661 nan 8.250 nan 0.000 0.485 18 S N -2.166 113.541 115.700 0.012 0.000 2.766 18 S HA 0.319 4.789 4.470 0.000 0.000 0.307 18 S C 0.275 174.870 174.600 -0.010 0.000 1.121 18 S CA -0.727 57.475 58.200 0.004 0.000 0.980 18 S CB 0.742 63.952 63.200 0.016 0.000 1.159 18 S HN 0.581 nan 8.310 nan 0.000 0.546 19 N N -1.081 117.599 118.700 -0.032 0.000 2.409 19 N HA 0.165 4.905 4.740 0.000 0.000 0.174 19 N C -0.715 174.732 175.510 -0.106 0.000 1.037 19 N CA 0.565 53.578 53.050 -0.062 0.000 0.898 19 N CB 0.654 39.095 38.487 -0.077 0.000 1.010 19 N HN 0.485 nan 8.380 nan 0.000 0.445 20 V N -0.707 119.143 119.914 -0.107 0.000 2.577 20 V HA 0.374 4.494 4.120 0.000 0.000 0.294 20 V C -2.776 173.361 176.094 0.072 0.000 1.052 20 V CA -1.715 60.487 62.300 -0.162 0.000 0.891 20 V CB 1.767 33.215 31.823 -0.625 0.000 1.017 20 V HN -0.033 nan 8.190 nan 0.000 0.436 21 P HA 0.228 nan 4.420 nan 0.000 0.232 21 P C 0.832 178.369 177.300 0.395 0.000 1.738 21 P CA 0.281 63.559 63.100 0.297 0.000 0.948 21 P CB 0.605 32.503 31.700 0.330 0.000 1.943 22 A N 1.672 124.686 122.820 0.323 0.000 2.250 22 A HA 0.136 4.456 4.320 0.000 0.000 0.208 22 A C 0.737 178.375 177.584 0.091 0.000 1.254 22 A CA -0.198 52.013 52.037 0.289 0.000 0.858 22 A CB -1.120 18.049 19.000 0.281 0.000 0.820 22 A HN 0.455 nan 8.150 nan 0.000 0.484 23 L N -1.972 119.287 121.223 0.059 0.000 0.622 23 L HA -0.279 4.061 4.340 0.000 0.000 0.357 23 L C 0.551 177.414 176.870 -0.012 0.000 1.005 23 L CA 1.556 56.377 54.840 -0.032 0.000 1.222 23 L CB -0.944 41.002 42.059 -0.188 0.000 0.023 23 L HN 0.837 nan 8.230 nan 0.000 0.106 24 E N 2.539 122.730 120.200 -0.014 0.000 2.808 24 E HA -0.304 4.046 4.350 0.000 0.000 0.263 24 E C 1.131 177.735 176.600 0.006 0.000 1.151 24 E CA 1.178 57.574 56.400 -0.007 0.000 0.750 24 E CB -1.515 28.174 29.700 -0.019 0.000 1.357 24 E HN 2.055 nan 8.360 nan 0.000 0.439 25 A N -1.690 121.141 122.820 0.019 0.000 3.100 25 A HA -0.375 3.945 4.320 0.000 0.000 0.268 25 A C 1.028 178.625 177.584 0.022 0.000 1.227 25 A CA 1.252 53.303 52.037 0.023 0.000 0.967 25 A CB -2.612 16.398 19.000 0.015 0.000 1.066 25 A HN 0.713 nan 8.150 nan 0.000 0.787 26 C N 1.016 120.328 119.300 0.019 0.000 2.211 26 C HA 0.157 4.617 4.460 0.000 0.000 0.393 26 C C 0.568 175.577 174.990 0.030 0.000 1.531 26 C CA 0.214 59.243 59.018 0.019 0.000 1.465 26 C CB -0.463 27.285 27.740 0.013 0.000 2.534 26 C HN 0.676 nan 8.230 nan 0.000 0.592 27 P HA -0.100 nan 4.420 nan 0.000 0.228 27 P C 0.047 177.369 177.300 0.038 0.000 1.151 27 P CA 1.595 64.711 63.100 0.025 0.000 0.770 27 P CB 0.232 31.941 31.700 0.014 0.000 0.786 28 Q N -1.822 118.002 119.800 0.040 0.000 2.541 28 Q HA 0.392 4.732 4.340 0.000 0.000 0.259 28 Q C -1.306 174.719 176.000 0.041 0.000 0.974 28 Q CA -0.750 55.084 55.803 0.051 0.000 0.955 28 Q CB 1.073 29.834 28.738 0.038 0.000 1.517 28 Q HN -0.202 nan 8.270 nan 0.000 0.412 29 K N 1.592 122.023 120.400 0.052 0.000 2.318 29 K HA 0.529 4.849 4.320 0.000 0.000 0.249 29 K C -0.763 175.852 176.600 0.025 0.000 0.942 29 K CA -0.809 55.495 56.287 0.027 0.000 0.808 29 K CB 3.021 35.533 32.500 0.020 0.000 1.189 29 K HN 0.709 nan 8.250 nan 0.000 0.428 30 R N 0.218 120.724 120.500 0.010 0.000 2.459 30 R HA 0.539 4.879 4.340 0.000 0.000 0.281 30 R C -0.282 176.023 176.300 0.010 0.000 1.050 30 R CA -0.244 55.863 56.100 0.012 0.000 1.055 30 R CB 0.942 31.246 30.300 0.008 0.000 1.045 30 R HN 0.738 nan 8.270 nan 0.000 0.495 31 G N 0.871 109.680 108.800 0.016 0.000 2.619 31 G HA2 0.351 4.311 3.960 0.000 0.000 0.296 31 G HA3 0.351 4.311 3.960 0.000 0.000 0.296 31 G C 0.055 174.970 174.900 0.025 0.000 1.334 31 G CA -0.732 44.378 45.100 0.017 0.000 0.934 31 G HN 0.454 nan 8.290 nan 0.000 0.476 32 V N -0.144 119.788 119.914 0.031 0.000 2.719 32 V HA 0.056 4.176 4.120 0.000 0.000 0.252 32 V C 1.415 177.538 176.094 0.050 0.000 1.065 32 V CA 0.903 63.231 62.300 0.047 0.000 1.086 32 V CB -0.735 31.122 31.823 0.057 0.000 0.700 32 V HN 1.291 nan 8.190 nan 0.000 0.467 33 C N 0.939 120.259 119.300 0.033 0.000 1.695 33 C HA -0.206 4.254 4.460 0.000 0.000 0.241 33 C C 1.601 176.593 174.990 0.004 0.000 0.721 33 C CA 0.536 59.564 59.018 0.016 0.000 3.186 33 C CB -1.650 26.096 27.740 0.010 0.000 1.807 33 C HN 0.668 nan 8.230 nan 0.000 0.272 34 T N 3.593 118.147 114.554 0.001 0.000 2.671 34 T HA 0.017 4.367 4.350 0.000 0.000 0.250 34 T C 0.724 175.374 174.700 -0.083 0.000 1.068 34 T CA 1.697 63.790 62.100 -0.012 0.000 1.177 34 T CB -0.060 68.816 68.868 0.013 0.000 0.876 34 T HN 0.929 nan 8.240 nan 0.000 0.405 35 R N 1.632 122.073 120.500 -0.097 0.000 2.574 35 R HA 0.473 4.813 4.340 0.000 0.000 0.288 35 R C -1.488 174.685 176.300 -0.212 0.000 1.004 35 R CA -0.738 55.234 56.100 -0.213 0.000 0.895 35 R CB 1.312 31.402 30.300 -0.349 0.000 1.191 35 R HN 0.153 nan 8.270 nan 0.000 0.444 36 V N 2.873 122.670 119.914 -0.195 0.000 2.372 36 V HA 0.457 4.577 4.120 0.000 0.000 0.261 36 V C -0.440 175.565 176.094 -0.148 0.000 1.055 36 V CA -0.455 61.775 62.300 -0.117 0.000 0.930 36 V CB -0.324 31.467 31.823 -0.053 0.000 1.031 36 V HN 0.614 nan 8.190 nan 0.000 0.479 37 Y N 3.267 123.559 120.300 -0.014 0.000 2.453 37 Y HA 0.685 5.235 4.550 0.000 0.000 0.344 37 Y C 1.374 177.277 175.900 0.005 0.000 1.323 37 Y CA -0.006 58.095 58.100 0.001 0.000 1.526 37 Y CB 1.567 40.030 38.460 0.005 0.000 1.603 37 Y HN 0.811 nan 8.280 nan 0.000 0.563 38 T N -2.211 112.510 114.554 0.278 0.000 3.824 38 T HA 0.214 4.564 4.350 0.000 0.000 0.232 38 T C -0.600 174.162 174.700 0.104 0.000 0.927 38 T CA -0.758 61.432 62.100 0.151 0.000 1.620 38 T CB -0.987 67.954 68.868 0.121 0.000 0.762 38 T HN 0.645 nan 8.240 nan 0.000 0.619 39 T N 0.094 114.683 114.554 0.058 0.000 2.816 39 T HA 0.638 4.988 4.350 0.000 0.000 0.282 39 T C 0.674 175.369 174.700 -0.009 0.000 0.993 39 T CA -0.218 61.876 62.100 -0.009 0.000 0.994 39 T CB 1.042 69.866 68.868 -0.074 0.000 1.025 39 T HN 0.687 nan 8.240 nan 0.000 0.529 40 T N -0.544 113.995 114.554 -0.025 0.000 2.922 40 T HA 0.580 4.930 4.350 0.000 0.000 0.285 40 T C -2.220 172.454 174.700 -0.043 0.000 1.005 40 T CA -1.647 60.438 62.100 -0.024 0.000 1.061 40 T CB 0.739 69.595 68.868 -0.019 0.000 1.007 40 T HN 0.641 nan 8.240 nan 0.000 0.502 41 P HA 0.182 nan 4.420 nan 0.000 0.285 41 P C 0.641 177.912 177.300 -0.049 0.000 1.282 41 P CA -0.565 62.499 63.100 -0.059 0.000 0.778 41 P CB 0.717 32.384 31.700 -0.056 0.000 1.222 42 K N 0.353 120.723 120.400 -0.050 0.000 2.174 42 K HA -0.065 4.255 4.320 0.000 0.000 0.186 42 K C 1.848 178.429 176.600 -0.032 0.000 1.082 42 K CA 1.330 57.592 56.287 -0.042 0.000 1.067 42 K CB -0.670 31.805 32.500 -0.041 0.000 1.449 42 K HN 0.414 nan 8.250 nan 0.000 0.474 43 K N 0.725 121.108 120.400 -0.028 0.000 2.159 43 K HA 0.094 4.414 4.320 0.000 0.000 0.210 43 K C -0.368 176.221 176.600 -0.018 0.000 1.026 43 K CA 0.053 56.327 56.287 -0.022 0.000 0.959 43 K CB -1.303 31.186 32.500 -0.019 0.000 0.890 43 K HN 0.248 nan 8.250 nan 0.000 0.459 44 P HA -0.118 nan 4.420 nan 0.000 0.220 44 P C -0.494 176.797 177.300 -0.014 0.000 1.148 44 P CA 1.082 64.173 63.100 -0.014 0.000 0.803 44 P CB -0.070 31.622 31.700 -0.013 0.000 0.782 45 N N -0.541 118.147 118.700 -0.018 0.000 2.477 45 N HA 0.380 5.120 4.740 0.000 0.000 0.284 45 N C -0.681 174.818 175.510 -0.018 0.000 1.182 45 N CA -0.551 52.488 53.050 -0.018 0.000 0.949 45 N CB 1.120 39.593 38.487 -0.024 0.000 1.204 45 N HN -0.127 nan 8.380 nan 0.000 0.526 46 S N -0.020 115.672 115.700 -0.013 0.000 2.614 46 S HA 0.769 5.239 4.470 0.000 0.000 0.275 46 S C -1.425 173.172 174.600 -0.005 0.000 1.161 46 S CA -0.248 57.946 58.200 -0.010 0.000 0.969 46 S CB 0.873 64.070 63.200 -0.006 0.000 1.059 46 S HN 0.826 nan 8.310 nan 0.000 0.482 47 A N 2.931 125.749 122.820 -0.004 0.000 2.696 47 A HA 0.591 4.911 4.320 0.000 0.000 0.296 47 A C -2.022 175.569 177.584 0.012 0.000 1.043 47 A CA -0.430 51.611 52.037 0.007 0.000 0.574 47 A CB 0.002 19.007 19.000 0.008 0.000 1.509 47 A HN 1.588 nan 8.150 nan 0.000 0.670 48 L N -2.154 119.086 121.223 0.029 0.000 2.594 48 L HA 0.735 5.075 4.340 0.000 0.000 0.245 48 L C -0.214 176.699 176.870 0.071 0.000 1.460 48 L CA -0.757 54.109 54.840 0.044 0.000 0.865 48 L CB 0.700 42.791 42.059 0.053 0.000 1.131 48 L HN 0.405 nan 8.230 nan 0.000 0.506 49 R N 1.882 122.410 120.500 0.046 0.000 2.504 49 R HA 0.104 4.444 4.340 0.000 0.000 0.291 49 R C -0.091 176.327 176.300 0.197 0.000 0.974 49 R CA 0.467 56.622 56.100 0.092 0.000 1.077 49 R CB 0.137 30.355 30.300 -0.135 0.000 0.926 49 R HN 0.440 nan 8.270 nan 0.000 0.407 50 K N 2.735 123.341 120.400 0.343 0.000 2.262 50 K HA 0.193 4.513 4.320 0.000 0.000 0.288 50 K C -0.189 176.535 176.600 0.206 0.000 1.090 50 K CA -0.307 56.078 56.287 0.162 0.000 0.918 50 K CB 0.578 33.060 32.500 -0.030 0.000 1.139 50 K HN 0.218 nan 8.250 nan 0.000 0.462 51 V N 1.448 121.466 119.914 0.175 0.000 3.369 51 V HA 0.503 4.623 4.120 0.000 0.000 0.301 51 V C 0.038 176.192 176.094 0.101 0.000 1.184 51 V CA -0.909 61.501 62.300 0.183 0.000 1.013 51 V CB 1.514 33.444 31.823 0.179 0.000 1.230 51 V HN 1.007 nan 8.190 nan 0.000 0.464 52 C N 0.207 119.577 119.300 0.117 0.000 3.274 52 C HA 0.633 5.093 4.460 0.000 0.000 0.415 52 C C -0.795 174.246 174.990 0.085 0.000 1.009 52 C CA -1.075 57.988 59.018 0.074 0.000 1.163 52 C CB 0.614 28.354 27.740 0.000 0.000 1.549 52 C HN 1.014 nan 8.230 nan 0.000 0.599 53 R N 1.961 122.511 120.500 0.084 0.000 2.490 53 R HA 0.821 5.161 4.340 0.000 0.000 0.278 53 R C -0.667 175.649 176.300 0.026 0.000 1.069 53 R CA -0.103 56.037 56.100 0.066 0.000 1.080 53 R CB 0.961 31.314 30.300 0.087 0.000 1.030 53 R HN 0.816 nan 8.270 nan 0.000 0.491 54 V N 3.469 123.391 119.914 0.012 0.000 2.962 54 V HA 0.422 4.542 4.120 0.000 0.000 0.313 54 V C -0.345 175.757 176.094 0.014 0.000 1.099 54 V CA -0.884 61.421 62.300 0.008 0.000 0.971 54 V CB 2.050 33.869 31.823 -0.006 0.000 1.028 54 V HN 0.763 nan 8.190 nan 0.000 0.430 55 R N 2.421 122.936 120.500 0.025 0.000 3.194 55 R HA 0.475 4.815 4.340 0.000 0.000 0.306 55 R C -0.432 175.886 176.300 0.031 0.000 1.347 55 R CA -0.396 55.726 56.100 0.037 0.000 1.540 55 R CB 0.018 30.344 30.300 0.042 0.000 1.352 55 R HN 0.704 nan 8.270 nan 0.000 0.621 56 L N 1.088 122.327 121.223 0.026 0.000 2.586 56 L HA -0.164 4.176 4.340 0.000 0.000 0.307 56 L C 2.077 178.940 176.870 -0.012 0.000 1.274 56 L CA 0.893 55.736 54.840 0.004 0.000 0.857 56 L CB 0.512 42.568 42.059 -0.006 0.000 1.099 56 L HN 0.589 nan 8.230 nan 0.000 0.525 57 T N -1.291 113.246 114.554 -0.029 0.000 2.778 57 T HA -0.204 4.146 4.350 0.000 0.000 0.269 57 T C 1.320 175.977 174.700 -0.070 0.000 1.050 57 T CA 1.426 63.503 62.100 -0.038 0.000 1.137 57 T CB -0.398 68.448 68.868 -0.038 0.000 0.860 57 T HN 0.800 nan 8.240 nan 0.000 0.468 58 N N 1.882 120.499 118.700 -0.138 0.000 2.449 58 N HA 0.153 4.893 4.740 0.000 0.000 0.191 58 N C 1.251 176.638 175.510 -0.206 0.000 1.161 58 N CA 0.668 53.571 53.050 -0.245 0.000 0.863 58 N CB -0.785 37.423 38.487 -0.464 0.000 0.980 58 N HN 0.786 nan 8.380 nan 0.000 0.458 59 G N 0.043 108.821 108.800 -0.037 0.000 2.289 59 G HA2 -0.228 3.732 3.960 0.000 0.000 0.280 59 G HA3 -0.228 3.732 3.960 0.000 0.000 0.280 59 G C -0.995 174.137 174.900 0.387 0.000 1.089 59 G CA -0.268 44.899 45.100 0.112 0.000 0.939 59 G HN 0.274 nan 8.290 nan 0.000 0.499 60 F N 0.472 120.402 119.950 -0.034 0.000 2.460 60 F HA 0.425 4.952 4.527 0.000 0.000 0.341 60 F C 0.333 176.087 175.800 -0.078 0.000 1.130 60 F CA -2.167 55.800 58.000 -0.055 0.000 0.962 60 F CB 1.767 40.723 39.000 -0.074 0.000 1.171 60 F HN 0.069 nan 8.300 nan 0.000 0.436 61 E N 4.198 124.427 120.200 0.048 0.000 1.979 61 E HA 0.224 4.574 4.350 0.000 0.000 0.285 61 E C 0.114 176.677 176.600 -0.062 0.000 1.188 61 E CA -0.115 56.283 56.400 -0.003 0.000 1.214 61 E CB 0.370 30.069 29.700 -0.002 0.000 1.210 61 E HN 0.361 nan 8.360 nan 0.000 0.477 62 V N -0.755 119.094 119.914 -0.110 0.000 3.096 62 V HA 0.732 4.852 4.120 0.000 0.000 0.319 62 V C 0.265 176.288 176.094 -0.119 0.000 1.082 62 V CA -0.886 61.294 62.300 -0.201 0.000 1.022 62 V CB 1.766 33.244 31.823 -0.576 0.000 1.103 62 V HN 0.364 nan 8.190 nan 0.000 0.455 63 T N 0.281 114.798 114.554 -0.061 0.000 2.792 63 T HA 0.709 5.059 4.350 0.000 0.000 0.280 63 T C -0.211 174.543 174.700 0.091 0.000 0.990 63 T CA 0.039 62.157 62.100 0.031 0.000 0.960 63 T CB 0.913 69.816 68.868 0.059 0.000 0.939 63 T HN 1.533 nan 8.240 nan 0.000 0.439 64 S N 3.342 119.109 115.700 0.111 0.000 2.482 64 S HA 0.563 5.033 4.470 0.000 0.000 0.303 64 S C -0.662 174.065 174.600 0.211 0.000 1.091 64 S CA -0.929 57.380 58.200 0.182 0.000 1.057 64 S CB 1.093 64.411 63.200 0.197 0.000 1.031 64 S HN 0.726 nan 8.310 nan 0.000 0.485 65 Y N 2.739 123.096 120.300 0.094 0.000 2.379 65 Y HA 0.512 5.062 4.550 0.000 0.000 0.337 65 Y C -0.640 175.409 175.900 0.248 0.000 1.238 65 Y CA -0.931 57.255 58.100 0.145 0.000 1.405 65 Y CB 0.425 38.952 38.460 0.111 0.000 1.310 65 Y HN 0.654 nan 8.280 nan 0.000 0.569 66 I N 5.345 125.544 120.570 -0.619 0.000 2.388 66 I HA 0.338 4.508 4.170 0.000 0.000 0.281 66 I C 0.817 176.388 176.117 -0.910 0.000 1.046 66 I CA -0.281 60.691 61.300 -0.548 0.000 1.187 66 I CB 0.521 38.319 38.000 -0.336 0.000 1.351 66 I HN 0.782 nan 8.210 nan 0.000 0.472 67 G N 3.424 111.842 108.800 -0.637 0.000 2.744 67 G HA2 0.443 4.403 3.960 0.000 0.000 0.257 67 G HA3 0.443 4.403 3.960 0.000 0.000 0.257 67 G C 0.470 175.265 174.900 -0.176 0.000 1.244 67 G CA 0.284 45.185 45.100 -0.332 0.000 0.916 67 G HN 1.047 nan 8.290 nan 0.000 0.564 68 G N -1.141 107.557 108.800 -0.170 0.000 2.877 68 G HA2 -0.072 3.888 3.960 0.000 0.000 0.279 68 G HA3 -0.072 3.888 3.960 0.000 0.000 0.279 68 G C -0.334 174.488 174.900 -0.130 0.000 1.431 68 G CA 0.211 45.141 45.100 -0.283 0.000 0.883 68 G HN 0.891 nan 8.290 nan 0.000 0.547 69 E N -0.106 120.026 120.200 -0.113 0.000 2.204 69 E HA 0.546 4.896 4.350 0.000 0.000 0.276 69 E C 0.611 177.207 176.600 -0.005 0.000 0.974 69 E CA -0.245 56.133 56.400 -0.036 0.000 0.815 69 E CB 1.450 31.123 29.700 -0.045 0.000 1.119 69 E HN 2.168 nan 8.360 nan 0.000 0.393 70 G N 3.701 112.528 108.800 0.044 0.000 2.331 70 G HA2 -0.254 3.706 3.960 0.000 0.000 0.254 70 G HA3 -0.254 3.706 3.960 0.000 0.000 0.254 70 G C 0.325 175.229 174.900 0.007 0.000 0.879 70 G CA 0.577 45.690 45.100 0.022 0.000 1.287 70 G HN 0.724 nan 8.290 nan 0.000 0.383 71 H N 0.966 120.016 119.070 -0.033 0.000 2.022 71 H HA 0.325 4.881 4.556 0.000 0.000 0.247 71 H C 1.284 176.598 175.328 -0.024 0.000 1.663 71 H CA 0.870 56.898 56.048 -0.034 0.000 1.440 71 H CB 0.272 30.012 29.762 -0.037 0.000 1.744 71 H HN 0.775 nan 8.280 nan 0.000 0.639 72 N N -1.142 117.476 118.700 -0.138 0.000 1.960 72 N HA -0.039 4.701 4.740 0.000 0.000 0.271 72 N C -0.273 175.226 175.510 -0.018 0.000 1.288 72 N CA -0.128 52.825 53.050 -0.161 0.000 0.759 72 N CB 0.192 38.639 38.487 -0.068 0.000 1.444 72 N HN 0.408 nan 8.380 nan 0.000 0.574 73 L N 2.175 123.483 121.223 0.143 0.000 2.737 73 L HA -0.052 4.288 4.340 0.000 0.000 0.279 73 L C 1.369 178.289 176.870 0.084 0.000 1.200 73 L CA 0.581 55.493 54.840 0.120 0.000 0.952 73 L CB -0.037 42.103 42.059 0.135 0.000 1.240 73 L HN 0.239 nan 8.230 nan 0.000 0.486 74 Q N 2.581 122.393 119.800 0.020 0.000 2.972 74 Q HA 0.004 4.344 4.340 0.000 0.000 0.228 74 Q C 1.072 177.034 176.000 -0.064 0.000 1.152 74 Q CA 0.303 56.095 55.803 -0.017 0.000 0.505 74 Q CB 0.285 29.011 28.738 -0.020 0.000 5.275 74 Q HN 0.677 nan 8.270 nan 0.000 0.346 75 E N -0.218 119.901 120.200 -0.136 0.000 2.034 75 E HA -0.049 4.301 4.350 0.000 0.000 0.192 75 E C 0.242 176.617 176.600 -0.374 0.000 0.963 75 E CA 0.749 56.952 56.400 -0.328 0.000 0.831 75 E CB 0.096 29.490 29.700 -0.511 0.000 0.801 75 E HN 0.372 nan 8.360 nan 0.000 0.463 76 H N 0.637 119.706 119.070 -0.003 0.000 2.508 76 H HA 0.333 4.889 4.556 0.000 0.000 0.224 76 H C -0.637 174.693 175.328 0.003 0.000 1.723 76 H CA -0.085 55.962 56.048 -0.001 0.000 1.251 76 H CB -0.446 29.315 29.762 -0.002 0.000 1.627 76 H HN 0.049 nan 8.280 nan 0.000 0.543 77 S N 0.137 115.873 115.700 0.060 0.000 2.537 77 S HA 0.482 4.952 4.470 0.000 0.000 0.301 77 S C 0.241 174.866 174.600 0.042 0.000 1.092 77 S CA -0.890 57.338 58.200 0.048 0.000 1.048 77 S CB 2.418 65.635 63.200 0.029 0.000 1.053 77 S HN 0.090 nan 8.310 nan 0.000 0.501 78 V N 3.402 123.338 119.914 0.037 0.000 2.498 78 V HA 0.514 4.634 4.120 0.000 0.000 0.279 78 V C 0.355 176.465 176.094 0.027 0.000 1.048 78 V CA -0.368 61.950 62.300 0.030 0.000 0.967 78 V CB 0.086 31.924 31.823 0.025 0.000 0.988 78 V HN 0.930 nan 8.190 nan 0.000 0.473 79 I N 2.560 123.146 120.570 0.027 0.000 3.509 79 I HA 0.796 4.966 4.170 0.000 0.000 0.311 79 I C -1.644 174.491 176.117 0.029 0.000 1.178 79 I CA -1.166 60.151 61.300 0.029 0.000 0.963 79 I CB 2.257 40.276 38.000 0.032 0.000 1.352 79 I HN 0.434 nan 8.210 nan 0.000 0.482 80 L N 1.512 122.756 121.223 0.036 0.000 2.376 80 L HA 0.656 4.996 4.340 0.000 0.000 0.258 80 L C -1.222 175.687 176.870 0.065 0.000 1.013 80 L CA -0.616 54.249 54.840 0.042 0.000 0.822 80 L CB 2.154 44.233 42.059 0.033 0.000 1.388 80 L HN 0.409 nan 8.230 nan 0.000 0.413 81 I N 2.142 122.763 120.570 0.085 0.000 2.562 81 I HA 0.469 4.639 4.170 0.000 0.000 0.301 81 I C 0.693 176.892 176.117 0.137 0.000 1.003 81 I CA -0.296 61.089 61.300 0.141 0.000 1.127 81 I CB 1.599 39.712 38.000 0.188 0.000 1.304 81 I HN 0.725 nan 8.210 nan 0.000 0.446 82 R N 2.435 123.035 120.500 0.166 0.000 2.225 82 R HA 0.403 4.743 4.340 0.000 0.000 0.194 82 R C 0.721 177.093 176.300 0.119 0.000 0.949 82 R CA 0.800 56.973 56.100 0.121 0.000 1.088 82 R CB 0.833 31.190 30.300 0.094 0.000 1.106 82 R HN 0.972 nan 8.270 nan 0.000 0.566 83 G N -0.634 108.257 108.800 0.153 0.000 2.447 83 G HA2 0.211 4.171 3.960 0.000 0.000 0.220 83 G HA3 0.211 4.171 3.960 0.000 0.000 0.220 83 G C -0.255 174.653 174.900 0.014 0.000 1.261 83 G CA -0.517 44.589 45.100 0.009 0.000 1.000 83 G HN 0.837 nan 8.290 nan 0.000 0.515 84 G N -0.869 107.886 108.800 -0.075 0.000 3.000 84 G HA2 0.338 4.298 3.960 0.000 0.000 0.686 84 G HA3 0.338 4.298 3.960 0.000 0.000 0.686 84 G C 0.103 174.931 174.900 -0.119 0.000 1.114 84 G CA 1.077 46.153 45.100 -0.040 0.000 0.902 84 G HN 2.142 nan 8.290 nan 0.000 0.564 85 R N 0.195 120.624 120.500 -0.120 0.000 2.553 85 R HA 0.813 5.153 4.340 0.000 0.000 0.263 85 R C 0.155 176.384 176.300 -0.118 0.000 1.066 85 R CA -0.444 55.572 56.100 -0.139 0.000 1.135 85 R CB 1.569 31.803 30.300 -0.109 0.000 1.148 85 R HN 1.355 nan 8.270 nan 0.000 0.558 86 V N 0.109 119.943 119.914 -0.134 0.000 2.443 86 V HA 0.335 4.455 4.120 0.000 0.000 0.293 86 V C 0.759 176.792 176.094 -0.102 0.000 1.021 86 V CA -1.123 61.104 62.300 -0.121 0.000 0.848 86 V CB 1.287 32.990 31.823 -0.200 0.000 0.998 86 V HN 0.916 nan 8.190 nan 0.000 0.424 87 K N 3.272 123.628 120.400 -0.073 0.000 2.000 87 K HA -0.196 4.124 4.320 0.000 0.000 0.218 87 K C 1.431 177.987 176.600 -0.073 0.000 1.053 87 K CA 2.598 58.848 56.287 -0.062 0.000 0.946 87 K CB -0.353 32.120 32.500 -0.044 0.000 0.723 87 K HN 0.836 nan 8.250 nan 0.000 0.446 88 D N -0.293 120.056 120.400 -0.085 0.000 2.280 88 D HA -0.143 4.497 4.640 0.000 0.000 0.206 88 D C -0.147 176.089 176.300 -0.106 0.000 0.988 88 D CA 0.812 54.757 54.000 -0.092 0.000 0.886 88 D CB 0.022 40.758 40.800 -0.108 0.000 0.914 88 D HN 0.101 nan 8.370 nan 0.000 0.473 89 L N 1.933 123.082 121.223 -0.124 0.000 2.356 89 L HA 0.300 4.640 4.340 0.000 0.000 0.264 89 L C -2.351 174.472 176.870 -0.079 0.000 1.029 89 L CA -1.843 52.929 54.840 -0.114 0.000 0.897 89 L CB 0.856 42.822 42.059 -0.155 0.000 1.256 89 L HN -0.207 nan 8.230 nan 0.000 0.444 90 P HA 0.217 nan 4.420 nan 0.000 0.271 90 P C 0.852 178.130 177.300 -0.038 0.000 1.216 90 P CA 0.592 63.663 63.100 -0.048 0.000 0.771 90 P CB 1.718 33.390 31.700 -0.046 0.000 0.864 91 G N 1.946 110.734 108.800 -0.021 0.000 2.217 91 G HA2 -0.208 3.752 3.960 0.000 0.000 0.246 91 G HA3 -0.208 3.752 3.960 0.000 0.000 0.246 91 G C -0.078 174.845 174.900 0.038 0.000 0.990 91 G CA -0.017 45.083 45.100 0.000 0.000 0.627 91 G HN 0.521 nan 8.290 nan 0.000 0.522 92 V N 1.281 121.207 119.914 0.021 0.000 2.270 92 V HA 0.512 4.632 4.120 0.000 0.000 0.263 92 V C 1.007 177.115 176.094 0.023 0.000 1.066 92 V CA -0.123 62.211 62.300 0.055 0.000 0.857 92 V CB 0.876 32.707 31.823 0.013 0.000 1.099 92 V HN 0.358 nan 8.190 nan 0.000 0.476 93 R N 2.153 122.709 120.500 0.093 0.000 2.432 93 R HA 0.365 4.705 4.340 0.000 0.000 0.260 93 R C -0.354 175.764 176.300 -0.302 0.000 0.935 93 R CA 0.091 56.116 56.100 -0.125 0.000 1.080 93 R CB 0.188 30.368 30.300 -0.199 0.000 1.155 93 R HN 0.623 nan 8.270 nan 0.000 0.531 94 Y N -1.330 118.941 120.300 -0.048 0.000 2.650 94 Y HA 0.526 5.076 4.550 0.000 0.000 0.331 94 Y C 0.353 176.236 175.900 -0.028 0.000 1.082 94 Y CA -1.029 57.069 58.100 -0.002 0.000 1.171 94 Y CB 1.433 39.921 38.460 0.047 0.000 1.326 94 Y HN -0.110 nan 8.280 nan 0.000 0.513 95 H N -1.574 117.641 119.070 0.241 0.000 2.990 95 H HA 0.486 5.042 4.556 0.000 0.000 0.343 95 H C -1.324 174.072 175.328 0.114 0.000 1.270 95 H CA -1.090 55.055 56.048 0.162 0.000 1.118 95 H CB 2.198 32.031 29.762 0.119 0.000 1.861 95 H HN 0.638 nan 8.280 nan 0.000 0.544 96 T N 0.105 114.797 114.554 0.229 0.000 2.823 96 T HA 0.321 4.671 4.350 0.000 0.000 0.279 96 T C -0.339 174.380 174.700 0.031 0.000 0.998 96 T CA -0.958 61.201 62.100 0.098 0.000 0.994 96 T CB 1.330 70.231 68.868 0.055 0.000 0.960 96 T HN 0.242 nan 8.240 nan 0.000 0.448 97 V N 3.744 123.676 119.914 0.029 0.000 2.242 97 V HA 0.170 4.290 4.120 0.000 0.000 0.242 97 V C 1.099 177.193 176.094 0.001 0.000 1.240 97 V CA -0.534 61.766 62.300 -0.000 0.000 1.211 97 V CB -1.250 30.578 31.823 0.008 0.000 1.338 97 V HN 0.757 nan 8.190 nan 0.000 0.499 98 R N 3.495 123.994 120.500 -0.002 0.000 2.498 98 R HA 0.319 4.659 4.340 0.000 0.000 0.334 98 R C 1.231 177.547 176.300 0.027 0.000 1.106 98 R CA 0.793 56.909 56.100 0.027 0.000 0.995 98 R CB 0.029 30.370 30.300 0.069 0.000 0.989 98 R HN 0.942 nan 8.270 nan 0.000 0.455 99 G N 0.966 109.779 108.800 0.021 0.000 3.819 99 G HA2 -0.093 3.867 3.960 0.000 0.000 0.210 99 G HA3 -0.093 3.867 3.960 0.000 0.000 0.210 99 G C -0.234 174.673 174.900 0.012 0.000 1.018 99 G CA 0.048 45.158 45.100 0.017 0.000 0.882 99 G HN 0.696 nan 8.290 nan 0.000 0.377 100 A N 0.397 123.223 122.820 0.010 0.000 2.269 100 A HA 0.935 5.255 4.320 0.000 0.000 0.319 100 A C 1.018 178.610 177.584 0.013 0.000 1.110 100 A CA 0.359 52.402 52.037 0.010 0.000 0.847 100 A CB 0.520 19.525 19.000 0.007 0.000 1.161 100 A HN 1.450 nan 8.150 nan 0.000 0.497 101 L N -1.312 119.918 121.223 0.012 0.000 7.544 101 L HA -0.297 4.043 4.340 0.000 0.000 0.055 101 L C 0.538 177.417 176.870 0.015 0.000 1.403 101 L CA 0.827 55.675 54.840 0.014 0.000 1.513 101 L CB -0.776 41.293 42.059 0.017 0.000 2.856 101 L HN 0.821 nan 8.230 nan 0.000 1.159 102 D N -0.367 120.044 120.400 0.018 0.000 2.348 102 D HA -0.005 4.635 4.640 0.000 0.000 0.216 102 D C 0.729 177.043 176.300 0.022 0.000 0.970 102 D CA 1.025 55.036 54.000 0.019 0.000 0.889 102 D CB -0.365 40.449 40.800 0.023 0.000 0.912 102 D HN 0.414 nan 8.370 nan 0.000 0.524 103 C N 3.002 122.317 119.300 0.025 0.000 2.345 103 C HA 0.372 4.832 4.460 0.000 0.000 0.349 103 C C 1.310 176.315 174.990 0.026 0.000 1.130 103 C CA -0.877 58.159 59.018 0.030 0.000 1.574 103 C CB -2.034 25.724 27.740 0.030 0.000 2.108 103 C HN 0.261 nan 8.230 nan 0.000 0.516 104 S N 4.998 120.712 115.700 0.024 0.000 2.612 104 S HA 0.553 5.023 4.470 0.000 0.000 0.253 104 S C 0.454 175.071 174.600 0.028 0.000 1.346 104 S CA 0.219 58.431 58.200 0.019 0.000 0.976 104 S CB 0.604 63.809 63.200 0.009 0.000 0.949 104 S HN 1.231 nan 8.310 nan 0.000 0.584 105 G N -0.763 108.054 108.800 0.028 0.000 2.454 105 G HA2 0.547 4.507 3.960 0.000 0.000 0.329 105 G HA3 0.547 4.507 3.960 0.000 0.000 0.329 105 G C -0.522 174.399 174.900 0.035 0.000 1.177 105 G CA -1.038 44.090 45.100 0.046 0.000 0.951 105 G HN 0.851 nan 8.290 nan 0.000 0.485 106 V N 0.688 120.627 119.914 0.043 0.000 2.843 106 V HA 0.043 4.163 4.120 0.000 0.000 0.305 106 V C 0.285 176.376 176.094 -0.006 0.000 1.120 106 V CA 0.277 62.569 62.300 -0.013 0.000 1.254 106 V CB 0.223 31.990 31.823 -0.094 0.000 0.901 106 V HN 0.819 nan 8.190 nan 0.000 0.503 107 K N 2.411 122.797 120.400 -0.022 0.000 2.139 107 K HA 0.637 4.957 4.320 0.000 0.000 0.243 107 K C 0.334 176.921 176.600 -0.020 0.000 0.983 107 K CA -0.596 55.682 56.287 -0.014 0.000 0.890 107 K CB 0.686 33.176 32.500 -0.016 0.000 1.090 107 K HN 0.561 nan 8.250 nan 0.000 0.445 108 D N -1.969 118.424 120.400 -0.012 0.000 2.527 108 D HA -0.237 4.403 4.640 0.000 0.000 0.160 108 D C 0.116 176.410 176.300 -0.010 0.000 1.646 108 D CA 1.591 55.583 54.000 -0.012 0.000 1.652 108 D CB -0.881 39.908 40.800 -0.019 0.000 1.337 108 D HN 0.600 nan 8.370 nan 0.000 0.432 109 R N 2.157 122.647 120.500 -0.016 0.000 2.500 109 R HA -0.044 4.296 4.340 0.000 0.000 0.281 109 R C 1.233 177.544 176.300 0.018 0.000 0.953 109 R CA 1.004 57.099 56.100 -0.008 0.000 1.108 109 R CB 0.502 30.799 30.300 -0.006 0.000 0.901 109 R HN 0.092 nan 8.270 nan 0.000 0.410 110 K N 2.777 123.190 120.400 0.022 0.000 2.418 110 K HA 0.094 4.414 4.320 0.000 0.000 0.208 110 K C -0.025 176.599 176.600 0.040 0.000 1.261 110 K CA 0.541 56.843 56.287 0.026 0.000 0.874 110 K CB 0.026 32.535 32.500 0.016 0.000 1.451 110 K HN 0.631 nan 8.250 nan 0.000 0.466 111 Q N 0.864 120.690 119.800 0.043 0.000 2.352 111 Q HA 0.371 4.711 4.340 0.000 0.000 0.260 111 Q C -0.184 175.872 176.000 0.093 0.000 0.976 111 Q CA 0.177 56.013 55.803 0.054 0.000 0.881 111 Q CB 0.677 29.443 28.738 0.046 0.000 1.235 111 Q HN 0.356 nan 8.270 nan 0.000 0.419 112 A N 2.132 124.998 122.820 0.077 0.000 2.578 112 A HA -0.268 4.052 4.320 0.000 0.000 0.298 112 A C 0.883 178.529 177.584 0.105 0.000 1.472 112 A CA 1.015 53.101 52.037 0.082 0.000 0.734 112 A CB -1.218 17.860 19.000 0.130 0.000 1.091 112 A HN 0.940 nan 8.150 nan 0.000 0.426 113 R N 0.146 120.685 120.500 0.065 0.000 2.090 113 R HA -0.070 4.270 4.340 0.000 0.000 0.228 113 R C 2.466 178.780 176.300 0.024 0.000 1.110 113 R CA 1.491 57.630 56.100 0.065 0.000 0.973 113 R CB -0.213 30.111 30.300 0.040 0.000 0.869 113 R HN 0.709 nan 8.270 nan 0.000 0.440 114 S N 1.028 116.719 115.700 -0.016 0.000 2.377 114 S HA -0.171 4.299 4.470 0.000 0.000 0.224 114 S C 0.617 175.154 174.600 -0.105 0.000 1.042 114 S CA 1.396 59.566 58.200 -0.049 0.000 1.086 114 S CB -0.175 62.990 63.200 -0.058 0.000 0.995 114 S HN 0.305 nan 8.310 nan 0.000 0.428 115 K N 0.088 120.358 120.400 -0.216 0.000 2.319 115 K HA 0.193 4.513 4.320 0.000 0.000 0.265 115 K C -0.141 176.201 176.600 -0.429 0.000 1.000 115 K CA 0.109 56.108 56.287 -0.482 0.000 0.943 115 K CB 0.061 32.059 32.500 -0.838 0.000 0.950 115 K HN 0.438 nan 8.250 nan 0.000 0.485 116 Y N -1.000 119.273 120.300 -0.045 0.000 4.929 116 Y HA -0.260 4.290 4.550 0.000 0.000 0.253 116 Y C 0.805 176.688 175.900 -0.028 0.000 0.946 116 Y CA 0.332 58.406 58.100 -0.042 0.000 1.905 116 Y CB -2.130 36.310 38.460 -0.034 0.000 1.400 116 Y HN 1.033 nan 8.280 nan 0.000 0.531 117 G N 0.745 109.577 108.800 0.053 0.000 2.349 117 G HA2 -0.003 3.957 3.960 0.000 0.000 0.223 117 G HA3 -0.003 3.957 3.960 0.000 0.000 0.223 117 G C -0.743 174.189 174.900 0.052 0.000 0.736 117 G CA 0.140 45.261 45.100 0.035 0.000 1.073 117 G HN 0.837 nan 8.290 nan 0.000 0.308 118 V N 3.831 123.772 119.914 0.045 0.000 2.488 118 V HA 0.359 4.479 4.120 0.000 0.000 0.293 118 V C 0.436 176.545 176.094 0.025 0.000 1.027 118 V CA -1.463 60.862 62.300 0.041 0.000 0.862 118 V CB 1.632 33.491 31.823 0.059 0.000 1.008 118 V HN 0.684 nan 8.190 nan 0.000 0.428 119 K N 2.407 122.818 120.400 0.018 0.000 2.143 119 K HA 0.328 4.648 4.320 0.000 0.000 0.239 119 K C 0.419 177.026 176.600 0.012 0.000 1.048 119 K CA -0.548 55.746 56.287 0.012 0.000 0.867 119 K CB 0.829 33.334 32.500 0.009 0.000 1.088 119 K HN 0.497 nan 8.250 nan 0.000 0.510 120 R N 1.805 122.310 120.500 0.009 0.000 2.537 120 R HA 0.003 4.343 4.340 0.000 0.000 0.280 120 R C -1.071 175.234 176.300 0.008 0.000 1.058 120 R CA -1.040 55.065 56.100 0.008 0.000 1.057 120 R CB 0.289 30.593 30.300 0.006 0.000 0.973 120 R HN 0.437 nan 8.270 nan 0.000 0.438 121 P HA -0.193 nan 4.420 nan 0.000 0.214 121 P C -0.103 177.200 177.300 0.005 0.000 1.163 121 P CA 2.001 65.106 63.100 0.007 0.000 0.883 121 P CB 0.353 32.057 31.700 0.007 0.000 0.788 122 K N -3.912 116.490 120.400 0.004 0.000 2.469 122 K HA 0.505 4.825 4.320 0.000 0.000 0.143 122 K C 0.287 176.889 176.600 0.003 0.000 2.062 122 K CA 0.357 56.646 56.287 0.003 0.000 1.292 122 K CB -0.106 32.395 32.500 0.002 0.000 2.267 122 K HN 0.269 nan 8.250 nan 0.000 0.535 123 A N 0.000 122.822 122.820 0.003 0.000 2.254 123 A HA 0.000 4.320 4.320 0.000 0.000 0.244 123 A CA 0.000 52.039 52.037 0.003 0.000 0.836 123 A CB 0.000 19.002 19.000 0.002 0.000 0.831 123 A HN 0.000 nan 8.150 nan 0.000 0.486