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 1wd5_1_A DATA FIRST_RESID 2 DATA SEQUENCE RFRDRRHAGA LLAEALAPLG LEAPVVLGLP RGGVVVADEV ARRLGGELDV DATA SEQUENCE VLVRKVGAPG NPEFALGAVG EGGELVLXPY ALRYADQSYL EREAARQRDV DATA SEQUENCE LRKRAERYRR VRPKAARKGR DVVLVDDGVA TGASXEAALS VVFQEGPRRV DATA SEQUENCE VVAVPVASPE AVERLKARAE VVALSVPQDF AAVGAYYLDF GEVTDEDVEA DATA SEQUENCE ILLEWAG 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 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.031 176.300 -0.448 0.000 0.893 2 R CA 0.000 55.851 56.100 -0.415 0.000 0.921 2 R CB 0.000 30.194 30.300 -0.177 0.000 0.687 3 F N 3.268 123.131 119.950 -0.145 0.000 2.375 3 F HA 0.462 4.988 4.527 -0.003 0.000 0.333 3 F C 1.817 177.731 175.800 0.189 0.000 1.104 3 F CA -0.642 57.330 58.000 -0.046 0.000 1.149 3 F CB 1.129 39.924 39.000 -0.343 0.000 1.190 3 F HN 0.300 nan 8.300 nan 0.000 0.533 4 R N 0.396 121.260 120.500 0.608 0.000 2.066 4 R HA -0.049 4.290 4.340 -0.003 0.000 0.232 4 R C -0.538 175.988 176.300 0.377 0.000 1.131 4 R CA 1.668 57.972 56.100 0.341 0.000 0.955 4 R CB -0.407 29.989 30.300 0.160 0.000 0.851 4 R HN 0.862 nan 8.270 nan 0.000 0.432 5 D N -3.395 117.294 120.400 0.482 0.000 2.779 5 D HA 0.123 4.761 4.640 -0.003 0.000 0.331 5 D C 0.053 176.651 176.300 0.497 0.000 1.331 5 D CA -0.832 53.444 54.000 0.460 0.000 0.866 5 D CB 0.343 41.293 40.800 0.251 0.000 1.409 5 D HN -0.301 nan 8.370 nan 0.000 0.486 6 R N -0.801 119.871 120.500 0.286 0.000 2.115 6 R HA 0.067 4.405 4.340 -0.003 0.000 0.230 6 R C 1.844 178.226 176.300 0.136 0.000 1.111 6 R CA 0.711 56.919 56.100 0.181 0.000 0.976 6 R CB -0.107 30.180 30.300 -0.022 0.000 0.870 6 R HN 0.250 nan 8.270 nan 0.000 0.445 7 R N -0.197 120.387 120.500 0.141 0.000 2.092 7 R HA -0.116 4.222 4.340 -0.003 0.000 0.231 7 R C 2.067 178.469 176.300 0.171 0.000 1.119 7 R CA 1.293 57.465 56.100 0.120 0.000 0.970 7 R CB -0.690 29.673 30.300 0.105 0.000 0.864 7 R HN 0.535 nan 8.270 nan 0.000 0.440 8 H N 0.202 119.335 119.070 0.106 0.000 2.321 8 H HA -0.065 4.490 4.556 -0.003 0.000 0.300 8 H C 1.754 177.129 175.328 0.078 0.000 1.087 8 H CA 1.349 57.469 56.048 0.120 0.000 1.319 8 H CB 0.276 30.150 29.762 0.187 0.000 1.379 8 H HN 0.208 nan 8.280 nan 0.000 0.501 9 A N 0.448 123.212 122.820 -0.093 0.000 1.930 9 A HA -0.072 4.246 4.320 -0.003 0.000 0.217 9 A C 2.631 180.076 177.584 -0.232 0.000 1.175 9 A CA 1.307 53.037 52.037 -0.511 0.000 0.627 9 A CB -1.125 17.366 19.000 -0.847 0.000 0.815 9 A HN 0.610 nan 8.150 nan 0.000 0.443 10 G N -0.517 108.238 108.800 -0.075 0.000 2.408 10 G HA2 0.035 3.993 3.960 -0.003 0.000 0.217 10 G HA3 0.035 3.993 3.960 -0.003 0.000 0.217 10 G C 1.701 176.599 174.900 -0.004 0.000 1.150 10 G CA 1.330 46.409 45.100 -0.034 0.000 0.776 10 G HN 0.741 nan 8.290 nan 0.000 0.542 11 A N 0.668 123.511 122.820 0.038 0.000 1.873 11 A HA 0.125 4.443 4.320 -0.003 0.000 0.215 11 A C 2.413 180.024 177.584 0.045 0.000 1.186 11 A CA 1.178 53.254 52.037 0.065 0.000 0.616 11 A CB -0.433 18.642 19.000 0.125 0.000 0.823 11 A HN 0.335 nan 8.150 nan 0.000 0.442 12 L N -1.112 120.128 121.223 0.028 0.000 2.131 12 L HA -0.150 4.189 4.340 -0.003 0.000 0.210 12 L C 2.517 179.388 176.870 0.001 0.000 1.092 12 L CA 0.810 55.663 54.840 0.022 0.000 0.759 12 L CB -0.440 41.629 42.059 0.016 0.000 0.903 12 L HN 0.406 nan 8.230 nan 0.000 0.435 13 L N 0.058 121.261 121.223 -0.034 0.000 2.056 13 L HA -0.088 4.250 4.340 -0.003 0.000 0.207 13 L C 2.650 179.511 176.870 -0.015 0.000 1.078 13 L CA 1.888 56.707 54.840 -0.035 0.000 0.749 13 L CB -0.684 41.336 42.059 -0.065 0.000 0.901 13 L HN 0.135 nan 8.230 nan 0.000 0.433 14 A N -0.965 121.851 122.820 -0.006 0.000 1.933 14 A HA -0.231 4.087 4.320 -0.003 0.000 0.218 14 A C 2.178 179.769 177.584 0.011 0.000 1.175 14 A CA 1.827 53.866 52.037 0.004 0.000 0.628 14 A CB -0.553 18.456 19.000 0.015 0.000 0.814 14 A HN 0.575 nan 8.150 nan 0.000 0.444 15 E N -0.408 119.802 120.200 0.017 0.000 2.106 15 E HA -0.042 4.306 4.350 -0.003 0.000 0.192 15 E C 2.207 178.816 176.600 0.016 0.000 0.984 15 E CA 0.882 57.295 56.400 0.022 0.000 0.806 15 E CB -0.235 29.483 29.700 0.031 0.000 0.750 15 E HN 0.621 nan 8.360 nan 0.000 0.458 16 A N 0.538 123.365 122.820 0.012 0.000 2.014 16 A HA -0.076 4.242 4.320 -0.003 0.000 0.218 16 A C 2.010 179.596 177.584 0.004 0.000 1.163 16 A CA 0.810 52.852 52.037 0.009 0.000 0.652 16 A CB -0.257 18.747 19.000 0.006 0.000 0.808 16 A HN 0.136 nan 8.150 nan 0.000 0.449 17 L N -1.325 119.899 121.223 0.001 0.000 2.307 17 L HA 0.027 4.365 4.340 -0.003 0.000 0.211 17 L C 2.929 179.801 176.870 0.003 0.000 1.099 17 L CA 0.569 55.408 54.840 -0.001 0.000 0.816 17 L CB -0.422 41.632 42.059 -0.008 0.000 0.952 17 L HN 0.379 nan 8.230 nan 0.000 0.455 18 A N 1.293 124.117 122.820 0.007 0.000 1.927 18 A HA -0.173 4.145 4.320 -0.003 0.000 0.220 18 A C 0.039 177.628 177.584 0.009 0.000 1.185 18 A CA 1.904 53.947 52.037 0.009 0.000 0.639 18 A CB -1.825 17.183 19.000 0.013 0.000 0.820 18 A HN 0.310 nan 8.150 nan 0.000 0.451 19 P HA -0.032 nan 4.420 nan 0.000 0.226 19 P C 1.105 178.409 177.300 0.007 0.000 1.153 19 P CA 0.507 63.612 63.100 0.008 0.000 0.777 19 P CB -0.116 31.589 31.700 0.008 0.000 0.794 20 L N -1.902 119.324 121.223 0.006 0.000 2.353 20 L HA 0.007 4.346 4.340 -0.003 0.000 0.220 20 L C 1.488 178.362 176.870 0.006 0.000 1.133 20 L CA 1.023 55.866 54.840 0.005 0.000 0.798 20 L CB -1.273 40.788 42.059 0.003 0.000 0.922 20 L HN 0.152 nan 8.230 nan 0.000 0.445 21 G N 0.648 109.452 108.800 0.006 0.000 2.160 21 G HA2 -0.275 3.683 3.960 -0.003 0.000 0.244 21 G HA3 -0.275 3.683 3.960 -0.003 0.000 0.244 21 G C 0.138 175.042 174.900 0.006 0.000 1.022 21 G CA -0.208 44.895 45.100 0.007 0.000 0.741 21 G HN 0.235 nan 8.290 nan 0.000 0.508 22 L N -0.093 121.132 121.223 0.004 0.000 2.461 22 L HA 0.399 4.738 4.340 -0.003 0.000 0.272 22 L C 0.752 177.624 176.870 0.004 0.000 1.197 22 L CA 0.131 54.972 54.840 0.002 0.000 0.836 22 L CB 0.564 42.621 42.059 -0.003 0.000 1.105 22 L HN 0.252 nan 8.230 nan 0.000 0.477 23 E N 2.446 122.648 120.200 0.004 0.000 2.129 23 E HA 0.403 4.751 4.350 -0.003 0.000 0.268 23 E C 0.002 176.605 176.600 0.005 0.000 0.900 23 E CA -0.636 55.768 56.400 0.006 0.000 0.755 23 E CB 1.663 31.367 29.700 0.007 0.000 1.117 23 E HN 0.727 nan 8.360 nan 0.000 0.410 24 A N 4.403 127.229 122.820 0.009 0.000 2.261 24 A HA -0.145 4.173 4.320 -0.003 0.000 0.282 24 A C -2.034 175.549 177.584 -0.002 0.000 1.403 24 A CA -0.025 52.019 52.037 0.012 0.000 0.753 24 A CB -1.581 17.430 19.000 0.018 0.000 1.125 24 A HN 0.405 nan 8.150 nan 0.000 0.358 25 P HA 0.345 nan 4.420 nan 0.000 0.272 25 P C -0.176 177.090 177.300 -0.056 0.000 1.223 25 P CA -0.089 62.993 63.100 -0.031 0.000 0.784 25 P CB 1.122 32.803 31.700 -0.032 0.000 0.923 26 V N 3.353 123.227 119.914 -0.067 0.000 2.364 26 V HA 0.098 4.216 4.120 -0.003 0.000 0.272 26 V C 0.496 176.516 176.094 -0.122 0.000 1.036 26 V CA -0.497 61.742 62.300 -0.101 0.000 0.880 26 V CB 1.280 33.055 31.823 -0.080 0.000 0.991 26 V HN 0.252 nan 8.190 nan 0.000 0.460 27 V N 7.328 127.137 119.914 -0.174 0.000 2.348 27 V HA 0.365 4.483 4.120 -0.003 0.000 0.270 27 V C 0.049 176.029 176.094 -0.190 0.000 1.037 27 V CA -0.350 61.848 62.300 -0.171 0.000 0.872 27 V CB 1.056 32.767 31.823 -0.187 0.000 1.002 27 V HN 0.608 nan 8.190 nan 0.000 0.464 28 L N 4.997 126.133 121.223 -0.145 0.000 2.264 28 L HA 0.686 5.025 4.340 -0.003 0.000 0.289 28 L C 0.815 177.614 176.870 -0.118 0.000 1.044 28 L CA -0.171 54.589 54.840 -0.134 0.000 0.807 28 L CB 1.340 43.332 42.059 -0.111 0.000 1.192 28 L HN 0.716 nan 8.230 nan 0.000 0.425 29 G N 3.484 112.212 108.800 -0.120 0.000 2.379 29 G HA2 0.584 4.542 3.960 -0.003 0.000 0.327 29 G HA3 0.584 4.542 3.960 -0.003 0.000 0.327 29 G C -0.781 174.079 174.900 -0.067 0.000 1.145 29 G CA -0.585 44.458 45.100 -0.095 0.000 0.905 29 G HN 0.250 nan 8.290 nan 0.000 0.466 30 L N 3.133 124.327 121.223 -0.048 0.000 2.380 30 L HA 0.315 4.653 4.340 -0.003 0.000 0.273 30 L C -1.863 175.000 176.870 -0.012 0.000 1.138 30 L CA -1.386 53.440 54.840 -0.024 0.000 0.832 30 L CB 1.203 43.251 42.059 -0.018 0.000 1.124 30 L HN 0.291 nan 8.230 nan 0.000 0.454 31 P HA 0.198 nan 4.420 nan 0.000 0.268 31 P C -0.041 177.270 177.300 0.020 0.000 1.205 31 P CA -0.064 63.064 63.100 0.046 0.000 0.771 31 P CB 0.757 32.543 31.700 0.143 0.000 0.858 32 R N 1.845 122.343 120.500 -0.004 0.000 2.194 32 R HA 0.119 4.457 4.340 -0.003 0.000 0.194 32 R C 2.329 178.587 176.300 -0.069 0.000 0.985 32 R CA 0.651 56.740 56.100 -0.019 0.000 1.104 32 R CB -0.698 29.598 30.300 -0.006 0.000 1.092 32 R HN 0.553 nan 8.270 nan 0.000 0.555 33 G N 0.709 109.448 108.800 -0.102 0.000 2.450 33 G HA2 -0.232 3.726 3.960 -0.003 0.000 0.220 33 G HA3 -0.232 3.726 3.960 -0.003 0.000 0.220 33 G C 1.408 176.248 174.900 -0.101 0.000 1.130 33 G CA 0.993 46.004 45.100 -0.148 0.000 0.760 33 G HN 0.424 nan 8.290 nan 0.000 0.557 34 G N 0.290 109.051 108.800 -0.064 0.000 2.448 34 G HA2 -0.104 3.854 3.960 -0.003 0.000 0.219 34 G HA3 -0.104 3.854 3.960 -0.003 0.000 0.219 34 G C 1.666 176.527 174.900 -0.066 0.000 1.127 34 G CA 1.026 46.096 45.100 -0.050 0.000 0.766 34 G HN 0.341 nan 8.290 nan 0.000 0.552 35 V N 0.448 120.315 119.914 -0.078 0.000 2.515 35 V HA -0.138 3.980 4.120 -0.003 0.000 0.250 35 V C 2.936 178.985 176.094 -0.076 0.000 1.058 35 V CA 1.215 63.457 62.300 -0.096 0.000 1.064 35 V CB -0.045 31.705 31.823 -0.123 0.000 0.675 35 V HN 0.266 nan 8.190 nan 0.000 0.461 36 V N -0.246 119.629 119.914 -0.065 0.000 2.307 36 V HA -0.195 3.924 4.120 -0.003 0.000 0.245 36 V C 2.419 178.498 176.094 -0.025 0.000 1.045 36 V CA 1.857 64.133 62.300 -0.039 0.000 1.024 36 V CB -0.388 31.406 31.823 -0.049 0.000 0.651 36 V HN 0.413 nan 8.190 nan 0.000 0.449 37 V N 0.495 120.387 119.914 -0.036 0.000 2.343 37 V HA -0.248 3.870 4.120 -0.003 0.000 0.247 37 V C 2.730 178.801 176.094 -0.039 0.000 1.051 37 V CA 1.991 64.274 62.300 -0.029 0.000 1.036 37 V CB -1.245 30.558 31.823 -0.034 0.000 0.654 37 V HN 0.547 nan 8.190 nan 0.000 0.451 38 A N 0.241 123.023 122.820 -0.062 0.000 1.902 38 A HA -0.320 3.999 4.320 -0.003 0.000 0.217 38 A C 2.050 179.574 177.584 -0.101 0.000 1.181 38 A CA 2.269 54.250 52.037 -0.093 0.000 0.623 38 A CB -0.753 18.172 19.000 -0.125 0.000 0.818 38 A HN 0.624 nan 8.150 nan 0.000 0.443 39 D N -0.891 119.469 120.400 -0.066 0.000 2.117 39 D HA -0.197 4.441 4.640 -0.003 0.000 0.197 39 D C 1.917 178.265 176.300 0.080 0.000 0.987 39 D CA 1.600 55.605 54.000 0.009 0.000 0.829 39 D CB -0.076 40.784 40.800 0.101 0.000 0.961 39 D HN 0.430 nan 8.370 nan 0.000 0.460 40 E N -0.362 119.870 120.200 0.052 0.000 2.077 40 E HA -0.112 4.236 4.350 -0.003 0.000 0.193 40 E C 2.044 178.672 176.600 0.048 0.000 0.989 40 E CA 0.818 57.256 56.400 0.064 0.000 0.800 40 E CB -0.301 29.429 29.700 0.049 0.000 0.746 40 E HN 0.214 nan 8.360 nan 0.000 0.452 41 V N 0.749 120.668 119.914 0.009 0.000 2.295 41 V HA -0.267 3.851 4.120 -0.003 0.000 0.246 41 V C 2.371 178.465 176.094 -0.000 0.000 1.049 41 V CA 1.860 64.157 62.300 -0.006 0.000 1.024 41 V CB -0.999 30.802 31.823 -0.037 0.000 0.648 41 V HN 0.453 nan 8.190 nan 0.000 0.447 42 A N -0.028 122.773 122.820 -0.033 0.000 1.908 42 A HA -0.257 4.061 4.320 -0.003 0.000 0.218 42 A C 2.351 180.010 177.584 0.125 0.000 1.181 42 A CA 2.029 54.038 52.037 -0.048 0.000 0.627 42 A CB -0.504 18.313 19.000 -0.305 0.000 0.818 42 A HN 0.541 nan 8.150 nan 0.000 0.445 43 R N -0.914 119.708 120.500 0.202 0.000 2.092 43 R HA -0.015 4.324 4.340 -0.003 0.000 0.231 43 R C 2.341 178.713 176.300 0.120 0.000 1.119 43 R CA 1.207 57.440 56.100 0.220 0.000 0.970 43 R CB -0.211 30.207 30.300 0.196 0.000 0.864 43 R HN 0.459 nan 8.270 nan 0.000 0.440 44 R N 0.343 120.893 120.500 0.084 0.000 2.119 44 R HA 0.031 4.369 4.340 -0.003 0.000 0.222 44 R C 1.890 178.219 176.300 0.048 0.000 1.088 44 R CA 0.816 56.951 56.100 0.058 0.000 0.984 44 R CB -0.031 30.297 30.300 0.047 0.000 0.884 44 R HN 0.242 nan 8.270 nan 0.000 0.447 45 L N -0.043 121.207 121.223 0.044 0.000 2.592 45 L HA 0.196 4.534 4.340 -0.003 0.000 0.227 45 L C 0.814 177.710 176.870 0.043 0.000 1.127 45 L CA 0.244 55.103 54.840 0.032 0.000 0.884 45 L CB 0.129 42.196 42.059 0.013 0.000 1.065 45 L HN 0.373 nan 8.230 nan 0.000 0.457 46 G N 0.561 109.403 108.800 0.070 0.000 2.221 46 G HA2 -0.221 3.737 3.960 -0.003 0.000 0.265 46 G HA3 -0.221 3.737 3.960 -0.003 0.000 0.265 46 G C 0.440 175.392 174.900 0.086 0.000 1.041 46 G CA 0.114 45.265 45.100 0.085 0.000 0.807 46 G HN 0.505 nan 8.290 nan 0.000 0.502 47 G N -1.143 107.702 108.800 0.075 0.000 2.702 47 G HA2 0.675 4.634 3.960 -0.003 0.000 0.254 47 G HA3 0.675 4.634 3.960 -0.003 0.000 0.254 47 G C -0.339 174.573 174.900 0.020 0.000 1.380 47 G CA 0.118 45.233 45.100 0.024 0.000 1.042 47 G HN 0.594 nan 8.290 nan 0.000 0.557 48 E N -0.508 119.619 120.200 -0.121 0.000 2.176 48 E HA 0.393 4.741 4.350 -0.003 0.000 0.267 48 E C -1.027 175.210 176.600 -0.604 0.000 0.893 48 E CA -0.768 55.472 56.400 -0.266 0.000 0.761 48 E CB 1.567 31.230 29.700 -0.062 0.000 1.133 48 E HN 0.276 nan 8.360 nan 0.000 0.409 49 L N 3.980 124.409 121.223 -1.323 0.000 2.312 49 L HA 0.565 4.903 4.340 -0.003 0.000 0.281 49 L C -0.952 175.504 176.870 -0.690 0.000 1.070 49 L CA 0.309 54.467 54.840 -1.137 0.000 0.805 49 L CB 1.203 42.235 42.059 -1.713 0.000 1.174 49 L HN 0.833 nan 8.230 nan 0.000 0.434 50 D N 2.354 122.509 120.400 -0.409 0.000 2.665 50 D HA 0.362 5.000 4.640 -0.003 0.000 0.287 50 D C -1.616 174.574 176.300 -0.184 0.000 1.266 50 D CA -0.222 53.636 54.000 -0.238 0.000 0.830 50 D CB 2.450 43.157 40.800 -0.155 0.000 1.356 50 D HN 0.333 nan 8.370 nan 0.000 0.437 51 V N 0.826 120.669 119.914 -0.117 0.000 2.667 51 V HA 0.706 4.825 4.120 -0.003 0.000 0.308 51 V C -0.885 175.188 176.094 -0.035 0.000 1.048 51 V CA -0.571 61.683 62.300 -0.076 0.000 0.928 51 V CB 1.775 33.569 31.823 -0.048 0.000 1.004 51 V HN 0.393 nan 8.190 nan 0.000 0.444 52 V N 7.710 127.605 119.914 -0.031 0.000 2.398 52 V HA 0.570 4.688 4.120 -0.003 0.000 0.286 52 V C -0.607 175.488 176.094 0.001 0.000 1.026 52 V CA -0.380 61.903 62.300 -0.029 0.000 0.868 52 V CB 1.307 33.097 31.823 -0.055 0.000 0.982 52 V HN 0.788 nan 8.190 nan 0.000 0.443 53 L N 8.291 129.516 121.223 0.004 0.000 2.324 53 L HA 0.748 5.087 4.340 -0.003 0.000 0.274 53 L C -0.485 176.375 176.870 -0.016 0.000 1.012 53 L CA -0.496 54.349 54.840 0.008 0.000 0.859 53 L CB 1.509 43.580 42.059 0.020 0.000 1.224 53 L HN 0.668 nan 8.230 nan 0.000 0.429 54 V N 0.372 120.273 119.914 -0.022 0.000 3.206 54 V HA 0.753 4.871 4.120 -0.003 0.000 0.305 54 V C -1.067 175.009 176.094 -0.030 0.000 1.257 54 V CA -0.881 61.401 62.300 -0.030 0.000 1.057 54 V CB 2.671 34.472 31.823 -0.037 0.000 1.075 54 V HN 0.591 nan 8.190 nan 0.000 0.443 55 R N 1.309 121.789 120.500 -0.033 0.000 2.673 55 R HA 0.522 4.860 4.340 -0.003 0.000 0.281 55 R C -1.136 175.144 176.300 -0.034 0.000 0.991 55 R CA -0.765 55.316 56.100 -0.031 0.000 0.896 55 R CB 2.320 32.599 30.300 -0.033 0.000 1.201 55 R HN 0.977 nan 8.270 nan 0.000 0.457 56 K N 1.899 122.281 120.400 -0.030 0.000 2.218 56 K HA 0.260 4.578 4.320 -0.003 0.000 0.276 56 K C -0.828 175.753 176.600 -0.033 0.000 1.022 56 K CA -0.252 56.014 56.287 -0.035 0.000 0.946 56 K CB 1.085 33.568 32.500 -0.029 0.000 1.000 56 K HN 0.271 nan 8.250 nan 0.000 0.468 57 V N 3.922 123.811 119.914 -0.041 0.000 2.311 57 V HA 0.281 4.399 4.120 -0.003 0.000 0.275 57 V C 0.726 176.816 176.094 -0.007 0.000 1.022 57 V CA -0.689 61.593 62.300 -0.029 0.000 0.830 57 V CB 0.917 32.715 31.823 -0.041 0.000 1.012 57 V HN 0.917 nan 8.190 nan 0.000 0.452 58 G N 3.391 112.214 108.800 0.038 0.000 2.562 58 G HA2 0.628 4.586 3.960 -0.003 0.000 0.275 58 G HA3 0.628 4.586 3.960 -0.003 0.000 0.275 58 G C 0.113 175.125 174.900 0.186 0.000 1.196 58 G CA -0.010 45.134 45.100 0.072 0.000 0.908 58 G HN 0.977 nan 8.290 nan 0.000 0.524 59 A N 0.734 123.645 122.820 0.152 0.000 2.313 59 A HA 0.663 4.981 4.320 -0.003 0.000 0.261 59 A C -2.231 175.393 177.584 0.066 0.000 1.090 59 A CA -1.149 50.978 52.037 0.151 0.000 0.807 59 A CB 0.237 19.366 19.000 0.215 0.000 1.055 59 A HN 0.461 nan 8.150 nan 0.000 0.492 60 P HA 0.214 nan 4.420 nan 0.000 0.262 60 P C 1.023 178.286 177.300 -0.061 0.000 1.199 60 P CA 1.937 64.841 63.100 -0.326 0.000 0.763 60 P CB 0.522 31.890 31.700 -0.553 0.000 0.790 61 G N 3.207 112.014 108.800 0.012 0.000 2.228 61 G HA2 -0.337 3.621 3.960 -0.003 0.000 0.270 61 G HA3 -0.337 3.621 3.960 -0.003 0.000 0.270 61 G C 0.404 175.331 174.900 0.046 0.000 0.976 61 G CA 0.367 45.486 45.100 0.031 0.000 0.636 61 G HN 0.674 nan 8.290 nan 0.000 0.542 62 N N 0.386 119.125 118.700 0.065 0.000 2.790 62 N HA 0.377 5.116 4.740 -0.003 0.000 0.256 62 N C -0.955 174.627 175.510 0.120 0.000 1.409 62 N CA -1.334 51.766 53.050 0.084 0.000 0.799 62 N CB 1.249 39.784 38.487 0.080 0.000 1.170 62 N HN 0.070 nan 8.380 nan 0.000 0.507 63 P HA -0.164 nan 4.420 nan 0.000 0.218 63 P C 0.541 177.894 177.300 0.088 0.000 1.148 63 P CA 1.243 64.400 63.100 0.095 0.000 0.822 63 P CB 0.407 32.151 31.700 0.075 0.000 0.784 64 E N -1.018 119.240 120.200 0.096 0.000 2.409 64 E HA -0.059 4.289 4.350 -0.003 0.000 0.198 64 E C 0.431 177.120 176.600 0.148 0.000 1.024 64 E CA 0.249 56.708 56.400 0.097 0.000 0.861 64 E CB -0.617 29.134 29.700 0.086 0.000 0.788 64 E HN 0.318 nan 8.360 nan 0.000 0.521 65 F N 1.286 121.224 119.950 -0.019 0.000 2.371 65 F HA 0.450 4.976 4.527 -0.003 0.000 0.363 65 F C -0.077 175.706 175.800 -0.027 0.000 1.122 65 F CA -1.636 56.334 58.000 -0.050 0.000 1.129 65 F CB 0.580 39.511 39.000 -0.114 0.000 1.173 65 F HN -0.217 nan 8.300 nan 0.000 0.489 66 A N 7.015 129.544 122.820 -0.485 0.000 2.409 66 A HA 0.436 4.754 4.320 -0.003 0.000 0.262 66 A C 0.237 177.492 177.584 -0.549 0.000 1.113 66 A CA -0.319 51.483 52.037 -0.392 0.000 0.790 66 A CB 0.226 19.095 19.000 -0.218 0.000 1.046 66 A HN 0.994 nan 8.150 nan 0.000 0.496 67 L N 2.070 123.116 121.223 -0.296 0.000 2.731 67 L HA 0.402 4.740 4.340 -0.003 0.000 0.240 67 L C 1.103 177.857 176.870 -0.194 0.000 1.120 67 L CA 0.614 55.320 54.840 -0.222 0.000 0.913 67 L CB 0.154 42.185 42.059 -0.047 0.000 1.213 67 L HN 0.930 nan 8.230 nan 0.000 0.515 68 G N -0.165 108.544 108.800 -0.152 0.000 2.335 68 G HA2 0.624 4.582 3.960 -0.003 0.000 0.291 68 G HA3 0.624 4.582 3.960 -0.003 0.000 0.291 68 G C -2.148 172.701 174.900 -0.084 0.000 1.261 68 G CA 0.150 45.179 45.100 -0.119 0.000 0.871 68 G HN 0.057 nan 8.290 nan 0.000 0.491 69 A N -1.559 121.222 122.820 -0.065 0.000 2.612 69 A HA 0.929 5.248 4.320 -0.003 0.000 0.293 69 A C -0.884 176.673 177.584 -0.045 0.000 1.075 69 A CA 0.078 52.084 52.037 -0.052 0.000 0.680 69 A CB 1.396 20.367 19.000 -0.049 0.000 1.279 69 A HN 2.291 nan 8.150 nan 0.000 0.411 70 V N -0.604 119.285 119.914 -0.042 0.000 2.604 70 V HA 0.969 5.087 4.120 -0.003 0.000 0.305 70 V C 0.333 176.406 176.094 -0.035 0.000 1.043 70 V CA 0.144 62.420 62.300 -0.039 0.000 0.888 70 V CB 1.197 32.995 31.823 -0.042 0.000 0.995 70 V HN 1.728 nan 8.190 nan 0.000 0.429 71 G N 2.503 111.284 108.800 -0.031 0.000 2.511 71 G HA2 0.502 4.460 3.960 -0.003 0.000 0.316 71 G HA3 0.502 4.460 3.960 -0.003 0.000 0.316 71 G C 0.472 175.356 174.900 -0.027 0.000 1.210 71 G CA 0.067 45.150 45.100 -0.029 0.000 0.969 71 G HN 1.089 nan 8.290 nan 0.000 0.492 72 E N -0.951 119.235 120.200 -0.024 0.000 2.209 72 E HA -0.062 4.286 4.350 -0.003 0.000 0.196 72 E C 1.886 178.473 176.600 -0.021 0.000 0.993 72 E CA 1.024 57.411 56.400 -0.023 0.000 0.819 72 E CB -0.232 29.459 29.700 -0.014 0.000 0.745 72 E HN 0.474 nan 8.360 nan 0.000 0.477 73 G N 0.077 108.866 108.800 -0.018 0.000 2.848 73 G HA2 0.168 4.126 3.960 -0.003 0.000 0.208 73 G HA3 0.168 4.126 3.960 -0.003 0.000 0.208 73 G C 1.168 176.057 174.900 -0.018 0.000 1.152 73 G CA 0.218 45.308 45.100 -0.015 0.000 0.789 73 G HN 0.589 nan 8.290 nan 0.000 0.531 74 G N 0.139 108.925 108.800 -0.022 0.000 2.234 74 G HA2 -0.278 3.681 3.960 -0.003 0.000 0.235 74 G HA3 -0.278 3.681 3.960 -0.003 0.000 0.235 74 G C 0.467 175.353 174.900 -0.025 0.000 0.997 74 G CA 0.258 45.343 45.100 -0.025 0.000 0.623 74 G HN 0.823 nan 8.290 nan 0.000 0.514 75 E N 1.291 121.478 120.200 -0.022 0.000 2.413 75 E HA 0.329 4.678 4.350 -0.003 0.000 0.263 75 E C -0.302 176.283 176.600 -0.025 0.000 1.015 75 E CA -0.299 56.088 56.400 -0.021 0.000 0.916 75 E CB 1.616 31.306 29.700 -0.016 0.000 0.947 75 E HN 0.700 nan 8.360 nan 0.000 0.440 76 L N 3.626 124.833 121.223 -0.026 0.000 2.272 76 L HA 0.287 4.625 4.340 -0.003 0.000 0.289 76 L C -1.181 175.671 176.870 -0.030 0.000 1.032 76 L CA -0.819 54.002 54.840 -0.032 0.000 0.810 76 L CB 1.530 43.569 42.059 -0.034 0.000 1.205 76 L HN 0.389 nan 8.230 nan 0.000 0.422 77 V N 6.912 126.805 119.914 -0.035 0.000 2.334 77 V HA 0.433 4.551 4.120 -0.003 0.000 0.281 77 V C 0.358 176.417 176.094 -0.057 0.000 1.016 77 V CA -0.478 61.801 62.300 -0.036 0.000 0.832 77 V CB 1.154 32.962 31.823 -0.024 0.000 0.999 77 V HN 0.704 nan 8.190 nan 0.000 0.439 81 Y N -1.191 119.172 120.300 0.105 0.000 2.458 81 Y HA 0.788 5.336 4.550 -0.002 0.000 0.256 81 Y C 1.842 177.890 175.900 0.247 0.000 1.159 81 Y CA -0.086 58.124 58.100 0.183 0.000 1.261 81 Y CB -0.986 37.645 38.460 0.285 0.000 1.119 81 Y HN -0.028 nan 8.280 nan 0.000 0.524 82 A N 2.157 124.999 122.820 0.037 0.000 1.884 82 A HA -0.206 4.112 4.320 -0.003 0.000 0.219 82 A C 2.044 179.759 177.584 0.219 0.000 1.197 82 A CA 2.292 54.404 52.037 0.126 0.000 0.637 82 A CB -1.122 17.867 19.000 -0.019 0.000 0.827 82 A HN 0.587 nan 8.150 nan 0.000 0.450 83 L N -1.278 120.029 121.223 0.141 0.000 2.456 83 L HA -0.100 4.238 4.340 -0.003 0.000 0.224 83 L C 2.518 179.458 176.870 0.116 0.000 1.148 83 L CA 0.656 55.567 54.840 0.118 0.000 0.825 83 L CB -0.379 41.723 42.059 0.072 0.000 0.937 83 L HN 0.365 nan 8.230 nan 0.000 0.450 84 R N -1.462 119.130 120.500 0.153 0.000 2.275 84 R HA -0.020 4.319 4.340 -0.003 0.000 0.199 84 R C 1.107 177.349 176.300 -0.096 0.000 0.989 84 R CA 0.694 56.806 56.100 0.019 0.000 1.016 84 R CB 0.210 30.505 30.300 -0.009 0.000 0.918 84 R HN 0.348 nan 8.270 nan 0.000 0.473 85 Y N -1.139 119.242 120.300 0.134 0.000 2.430 85 Y HA 0.403 4.951 4.550 -0.004 0.000 0.248 85 Y C 0.534 176.459 175.900 0.042 0.000 1.108 85 Y CA -0.207 57.963 58.100 0.116 0.000 1.264 85 Y CB 1.184 39.783 38.460 0.232 0.000 1.172 85 Y HN -0.063 nan 8.280 nan 0.000 0.520 86 A N -0.059 122.872 122.820 0.185 0.000 2.610 86 A HA 0.413 4.731 4.320 -0.003 0.000 0.291 86 A C -1.543 176.113 177.584 0.119 0.000 1.086 86 A CA -0.808 51.286 52.037 0.096 0.000 0.677 86 A CB 0.692 19.750 19.000 0.096 0.000 1.278 86 A HN 0.103 nan 8.150 nan 0.000 0.414 87 D N 0.151 120.621 120.400 0.118 0.000 2.348 87 D HA 0.238 4.876 4.640 -0.003 0.000 0.249 87 D C 0.591 176.975 176.300 0.140 0.000 1.110 87 D CA -0.357 53.709 54.000 0.109 0.000 0.967 87 D CB 1.376 42.229 40.800 0.089 0.000 1.139 87 D HN 0.448 nan 8.370 nan 0.000 0.466 88 Q N 0.752 120.608 119.800 0.093 0.000 2.096 88 Q HA -0.204 4.135 4.340 -0.003 0.000 0.204 88 Q C 2.162 178.204 176.000 0.070 0.000 0.982 88 Q CA 2.617 58.464 55.803 0.074 0.000 0.850 88 Q CB -0.477 28.288 28.738 0.044 0.000 0.901 88 Q HN 0.622 nan 8.270 nan 0.000 0.422 89 S N -1.034 114.710 115.700 0.074 0.000 2.382 89 S HA -0.230 4.239 4.470 -0.003 0.000 0.228 89 S C 1.980 176.616 174.600 0.060 0.000 1.027 89 S CA 1.128 59.361 58.200 0.055 0.000 0.991 89 S CB -0.934 62.300 63.200 0.057 0.000 0.823 89 S HN 0.605 nan 8.310 nan 0.000 0.469 90 Y N 2.505 122.818 120.300 0.022 0.000 2.145 90 Y HA 0.011 4.558 4.550 -0.003 0.000 0.286 90 Y C 2.053 177.965 175.900 0.020 0.000 1.145 90 Y CA 1.529 59.644 58.100 0.025 0.000 1.148 90 Y CB -0.558 37.925 38.460 0.038 0.000 0.981 90 Y HN 0.216 nan 8.280 nan 0.000 0.507 91 L N 0.191 121.430 121.223 0.025 0.000 2.081 91 L HA -0.240 4.099 4.340 -0.003 0.000 0.212 91 L C 2.461 179.242 176.870 -0.149 0.000 1.080 91 L CA 1.569 56.373 54.840 -0.061 0.000 0.754 91 L CB -0.580 41.519 42.059 0.066 0.000 0.893 91 L HN 0.282 nan 8.230 nan 0.000 0.433 92 E N 0.035 120.175 120.200 -0.099 0.000 2.107 92 E HA -0.136 4.212 4.350 -0.003 0.000 0.191 92 E C 2.310 178.832 176.600 -0.130 0.000 0.982 92 E CA 0.880 57.227 56.400 -0.088 0.000 0.809 92 E CB -0.096 29.576 29.700 -0.046 0.000 0.756 92 E HN 0.489 nan 8.360 nan 0.000 0.459 93 R N 0.583 120.974 120.500 -0.183 0.000 2.066 93 R HA -0.126 4.212 4.340 -0.003 0.000 0.232 93 R C 2.352 178.505 176.300 -0.244 0.000 1.131 93 R CA 1.373 57.361 56.100 -0.187 0.000 0.955 93 R CB -0.216 29.979 30.300 -0.175 0.000 0.851 93 R HN 0.075 nan 8.270 nan 0.000 0.432 94 E N 1.208 121.151 120.200 -0.429 0.000 2.077 94 E HA -0.150 4.198 4.350 -0.003 0.000 0.193 94 E C 1.817 178.302 176.600 -0.191 0.000 0.989 94 E CA 1.605 57.787 56.400 -0.362 0.000 0.800 94 E CB -0.154 29.221 29.700 -0.541 0.000 0.746 94 E HN 0.304 nan 8.360 nan 0.000 0.452 95 A N 0.906 123.625 122.820 -0.168 0.000 1.908 95 A HA -0.095 4.223 4.320 -0.003 0.000 0.218 95 A C 2.479 180.012 177.584 -0.084 0.000 1.181 95 A CA 2.225 54.200 52.037 -0.103 0.000 0.627 95 A CB -1.135 17.814 19.000 -0.085 0.000 0.818 95 A HN 0.429 nan 8.150 nan 0.000 0.445 96 A N -0.334 122.433 122.820 -0.088 0.000 1.902 96 A HA -0.165 4.153 4.320 -0.003 0.000 0.217 96 A C 2.249 179.797 177.584 -0.061 0.000 1.181 96 A CA 1.497 53.494 52.037 -0.067 0.000 0.623 96 A CB -0.463 18.499 19.000 -0.063 0.000 0.818 96 A HN 0.554 nan 8.150 nan 0.000 0.443 97 R N -0.870 119.587 120.500 -0.071 0.000 2.096 97 R HA -0.108 4.230 4.340 -0.003 0.000 0.235 97 R C 2.252 178.523 176.300 -0.049 0.000 1.127 97 R CA 1.340 57.407 56.100 -0.056 0.000 0.968 97 R CB -0.234 30.032 30.300 -0.057 0.000 0.861 97 R HN 0.522 nan 8.270 nan 0.000 0.440 98 Q N 0.328 120.096 119.800 -0.055 0.000 2.172 98 Q HA -0.064 4.274 4.340 -0.003 0.000 0.200 98 Q C 2.006 177.979 176.000 -0.045 0.000 0.964 98 Q CA 1.153 56.929 55.803 -0.046 0.000 0.855 98 Q CB -0.113 28.597 28.738 -0.047 0.000 0.918 98 Q HN 0.349 nan 8.270 nan 0.000 0.444 99 R N 0.730 121.202 120.500 -0.047 0.000 2.096 99 R HA -0.112 4.226 4.340 -0.003 0.000 0.235 99 R C 1.613 177.887 176.300 -0.044 0.000 1.127 99 R CA 1.226 57.299 56.100 -0.044 0.000 0.968 99 R CB -0.080 30.194 30.300 -0.042 0.000 0.861 99 R HN 0.285 nan 8.270 nan 0.000 0.440 100 D N 0.306 120.680 120.400 -0.042 0.000 2.144 100 D HA -0.110 4.528 4.640 -0.003 0.000 0.199 100 D C 1.928 178.202 176.300 -0.043 0.000 0.984 100 D CA 1.033 55.009 54.000 -0.040 0.000 0.834 100 D CB -0.091 40.688 40.800 -0.035 0.000 0.955 100 D HN 0.033 nan 8.370 nan 0.000 0.465 101 V N 0.885 120.774 119.914 -0.042 0.000 2.626 101 V HA -0.163 3.955 4.120 -0.003 0.000 0.252 101 V C 2.229 178.289 176.094 -0.057 0.000 1.067 101 V CA 0.908 63.182 62.300 -0.043 0.000 1.081 101 V CB -0.170 31.632 31.823 -0.035 0.000 0.686 101 V HN 0.106 nan 8.190 nan 0.000 0.468 102 L N -0.447 120.741 121.223 -0.059 0.000 2.408 102 L HA 0.181 4.520 4.340 -0.003 0.000 0.215 102 L C 2.390 179.208 176.870 -0.087 0.000 1.081 102 L CA 1.328 56.124 54.840 -0.073 0.000 0.840 102 L CB -0.532 41.493 42.059 -0.058 0.000 1.002 102 L HN 0.131 nan 8.230 nan 0.000 0.468 103 R N 0.092 120.550 120.500 -0.071 0.000 2.122 103 R HA -0.242 4.097 4.340 -0.003 0.000 0.236 103 R C 2.203 178.452 176.300 -0.085 0.000 1.129 103 R CA 2.392 58.451 56.100 -0.068 0.000 0.925 103 R CB -0.175 30.094 30.300 -0.051 0.000 0.850 103 R HN 0.282 nan 8.270 nan 0.000 0.431 104 K N -0.332 120.016 120.400 -0.087 0.000 2.057 104 K HA -0.203 4.116 4.320 -0.003 0.000 0.207 104 K C 2.345 178.852 176.600 -0.155 0.000 1.049 104 K CA 1.678 57.907 56.287 -0.096 0.000 0.931 104 K CB -0.230 32.223 32.500 -0.078 0.000 0.714 104 K HN 0.195 nan 8.250 nan 0.000 0.440 105 R N 0.914 121.282 120.500 -0.220 0.000 2.081 105 R HA -0.124 4.215 4.340 -0.003 0.000 0.235 105 R C 2.210 178.197 176.300 -0.521 0.000 1.131 105 R CA 1.421 57.264 56.100 -0.427 0.000 0.960 105 R CB -0.219 29.817 30.300 -0.440 0.000 0.856 105 R HN 0.194 nan 8.270 nan 0.000 0.436 106 A N 0.976 123.624 122.820 -0.287 0.000 1.933 106 A HA -0.170 4.149 4.320 -0.003 0.000 0.218 106 A C 1.875 179.411 177.584 -0.081 0.000 1.175 106 A CA 1.593 53.535 52.037 -0.158 0.000 0.628 106 A CB -0.398 18.553 19.000 -0.081 0.000 0.814 106 A HN 0.534 nan 8.150 nan 0.000 0.444 107 E N -0.185 119.965 120.200 -0.083 0.000 2.077 107 E HA -0.230 4.118 4.350 -0.003 0.000 0.193 107 E C 2.303 178.898 176.600 -0.009 0.000 0.989 107 E CA 1.393 57.772 56.400 -0.036 0.000 0.800 107 E CB -0.278 29.399 29.700 -0.038 0.000 0.746 107 E HN 0.799 nan 8.360 nan 0.000 0.452 108 R N 0.431 120.909 120.500 -0.037 0.000 2.092 108 R HA -0.106 4.233 4.340 -0.003 0.000 0.231 108 R C 2.035 178.438 176.300 0.172 0.000 1.119 108 R CA 1.236 57.358 56.100 0.036 0.000 0.970 108 R CB -0.708 29.600 30.300 0.013 0.000 0.864 108 R HN 0.316 nan 8.270 nan 0.000 0.440 109 Y N 0.840 121.137 120.300 -0.005 0.000 2.200 109 Y HA 0.020 4.568 4.550 -0.003 0.000 0.290 109 Y C 2.493 178.394 175.900 0.002 0.000 1.137 109 Y CA -0.029 58.070 58.100 -0.002 0.000 1.163 109 Y CB 0.029 38.483 38.460 -0.010 0.000 0.988 109 Y HN -0.042 nan 8.280 nan 0.000 0.518 110 R N 0.561 121.160 120.500 0.164 0.000 2.237 110 R HA -0.101 4.237 4.340 -0.003 0.000 0.219 110 R C 1.994 178.334 176.300 0.066 0.000 1.080 110 R CA 0.655 56.809 56.100 0.090 0.000 0.995 110 R CB -0.594 29.739 30.300 0.055 0.000 0.875 110 R HN 0.379 nan 8.270 nan 0.000 0.462 111 R N 0.917 121.459 120.500 0.069 0.000 2.148 111 R HA -0.068 4.270 4.340 -0.003 0.000 0.223 111 R C 1.845 178.175 176.300 0.050 0.000 1.088 111 R CA 1.292 57.422 56.100 0.049 0.000 0.985 111 R CB 0.193 30.519 30.300 0.044 0.000 0.880 111 R HN 0.164 nan 8.270 nan 0.000 0.451 112 V N -1.588 118.364 119.914 0.064 0.000 3.471 112 V HA 0.268 4.386 4.120 -0.003 0.000 0.258 112 V C 0.146 176.270 176.094 0.051 0.000 1.192 112 V CA 0.165 62.495 62.300 0.051 0.000 1.116 112 V CB -0.051 31.801 31.823 0.048 0.000 0.792 112 V HN 0.224 nan 8.190 nan 0.000 0.459 113 R N 1.734 122.268 120.500 0.058 0.000 2.585 113 R HA 0.529 4.868 4.340 -0.003 0.000 0.288 113 R C -3.487 172.844 176.300 0.051 0.000 1.194 113 R CA -1.564 54.571 56.100 0.059 0.000 1.006 113 R CB 1.033 31.372 30.300 0.065 0.000 1.229 113 R HN 0.193 nan 8.270 nan 0.000 0.412 114 P HA 0.082 nan 4.420 nan 0.000 0.272 114 P C -0.968 176.348 177.300 0.026 0.000 1.223 114 P CA -0.390 62.730 63.100 0.034 0.000 0.784 114 P CB 0.850 32.568 31.700 0.030 0.000 0.923 115 K N 1.777 122.189 120.400 0.019 0.000 2.453 115 K HA 0.245 4.563 4.320 -0.003 0.000 0.280 115 K C 0.037 176.638 176.600 0.001 0.000 1.045 115 K CA -0.343 55.947 56.287 0.007 0.000 1.059 115 K CB -0.048 32.455 32.500 0.004 0.000 0.901 115 K HN 0.520 nan 8.250 nan 0.000 0.475 116 A N 3.673 126.487 122.820 -0.010 0.000 2.371 116 A HA 0.468 4.787 4.320 -0.003 0.000 0.257 116 A C -0.087 177.488 177.584 -0.014 0.000 1.089 116 A CA -0.189 51.841 52.037 -0.011 0.000 0.794 116 A CB 0.628 19.611 19.000 -0.028 0.000 1.029 116 A HN 0.919 nan 8.150 nan 0.000 0.488 117 A N 1.329 124.145 122.820 -0.007 0.000 2.483 117 A HA 0.447 4.765 4.320 -0.003 0.000 0.238 117 A C 0.985 178.561 177.584 -0.014 0.000 1.070 117 A CA 0.145 52.178 52.037 -0.007 0.000 0.770 117 A CB 0.090 19.090 19.000 -0.000 0.000 1.008 117 A HN 0.913 nan 8.150 nan 0.000 0.497 118 R N 0.231 120.724 120.500 -0.012 0.000 2.492 118 R HA 0.122 4.460 4.340 -0.003 0.000 0.219 118 R C 0.412 176.710 176.300 -0.004 0.000 0.886 118 R CA -0.133 55.957 56.100 -0.015 0.000 1.003 118 R CB 0.086 30.372 30.300 -0.023 0.000 1.345 118 R HN 0.747 nan 8.270 nan 0.000 0.631 119 K N 1.411 121.811 120.400 0.002 0.000 2.491 119 K HA -0.050 4.268 4.320 -0.003 0.000 0.279 119 K C 0.500 177.105 176.600 0.008 0.000 1.026 119 K CA 1.251 57.543 56.287 0.008 0.000 1.070 119 K CB 0.227 32.731 32.500 0.007 0.000 0.887 119 K HN 0.369 nan 8.250 nan 0.000 0.481 120 G N 3.597 112.405 108.800 0.013 0.000 2.203 120 G HA2 -0.314 3.644 3.960 -0.003 0.000 0.263 120 G HA3 -0.314 3.644 3.960 -0.003 0.000 0.263 120 G C -0.221 174.684 174.900 0.009 0.000 1.012 120 G CA 0.659 45.766 45.100 0.012 0.000 0.749 120 G HN 0.676 nan 8.290 nan 0.000 0.512 121 R N -0.451 120.053 120.500 0.007 0.000 2.892 121 R HA 0.485 4.823 4.340 -0.003 0.000 0.265 121 R C -1.088 175.212 176.300 0.001 0.000 1.025 121 R CA -1.105 54.995 56.100 0.002 0.000 0.982 121 R CB 1.003 31.300 30.300 -0.005 0.000 1.185 121 R HN 0.065 nan 8.270 nan 0.000 0.484 122 D N 1.304 121.702 120.400 -0.003 0.000 2.348 122 D HA 0.194 4.832 4.640 -0.003 0.000 0.253 122 D C -0.610 175.677 176.300 -0.021 0.000 1.161 122 D CA 0.097 54.094 54.000 -0.005 0.000 0.876 122 D CB 1.512 42.309 40.800 -0.005 0.000 1.160 122 D HN 0.018 nan 8.370 nan 0.000 0.459 123 V N 2.781 122.679 119.914 -0.026 0.000 2.540 123 V HA 0.326 4.445 4.120 -0.003 0.000 0.302 123 V C 0.111 176.169 176.094 -0.061 0.000 1.035 123 V CA -0.851 61.419 62.300 -0.052 0.000 0.873 123 V CB 2.158 33.944 31.823 -0.062 0.000 0.992 123 V HN 0.225 nan 8.190 nan 0.000 0.428 124 V N 6.202 126.073 119.914 -0.073 0.000 2.384 124 V HA 0.471 4.589 4.120 -0.003 0.000 0.287 124 V C -0.219 175.821 176.094 -0.090 0.000 1.020 124 V CA -0.493 61.763 62.300 -0.073 0.000 0.850 124 V CB 1.673 33.457 31.823 -0.065 0.000 0.987 124 V HN 0.637 nan 8.190 nan 0.000 0.436 125 L N 5.729 126.897 121.223 -0.091 0.000 2.275 125 L HA 0.679 5.018 4.340 -0.003 0.000 0.288 125 L C -0.611 176.214 176.870 -0.076 0.000 1.046 125 L CA -0.434 54.349 54.840 -0.096 0.000 0.805 125 L CB 1.697 43.687 42.059 -0.114 0.000 1.193 125 L HN 0.393 nan 8.230 nan 0.000 0.426 126 V N 1.883 121.753 119.914 -0.073 0.000 2.876 126 V HA 0.609 4.727 4.120 -0.003 0.000 0.312 126 V C -0.934 175.133 176.094 -0.046 0.000 1.085 126 V CA -0.631 61.634 62.300 -0.059 0.000 0.945 126 V CB 2.430 34.214 31.823 -0.066 0.000 1.017 126 V HN 0.649 nan 8.190 nan 0.000 0.428 127 D N 0.502 120.887 120.400 -0.025 0.000 2.583 127 D HA 0.314 4.952 4.640 -0.003 0.000 0.248 127 D C -0.086 176.229 176.300 0.025 0.000 1.209 127 D CA -0.347 53.651 54.000 -0.003 0.000 0.848 127 D CB 2.397 43.204 40.800 0.011 0.000 1.431 127 D HN 0.654 nan 8.370 nan 0.000 0.436 128 D N 0.021 120.452 120.400 0.051 0.000 2.348 128 D HA 0.235 4.873 4.640 -0.003 0.000 0.216 128 D C 0.754 177.200 176.300 0.242 0.000 0.970 128 D CA 0.355 54.423 54.000 0.114 0.000 0.889 128 D CB 0.173 40.987 40.800 0.023 0.000 0.912 128 D HN 0.453 nan 8.370 nan 0.000 0.524 129 G N -1.716 107.197 108.800 0.189 0.000 2.387 129 G HA2 0.457 4.415 3.960 -0.003 0.000 0.294 129 G HA3 0.457 4.415 3.960 -0.003 0.000 0.294 129 G C -2.061 172.923 174.900 0.141 0.000 1.509 129 G CA -0.712 44.520 45.100 0.220 0.000 0.806 129 G HN 0.103 nan 8.290 nan 0.000 0.546 130 V N 1.054 121.017 119.914 0.083 0.000 2.445 130 V HA 0.579 4.697 4.120 -0.003 0.000 0.283 130 V C 0.901 176.895 176.094 -0.168 0.000 1.014 130 V CA 0.242 62.533 62.300 -0.015 0.000 0.852 130 V CB 0.608 32.395 31.823 -0.059 0.000 1.021 130 V HN 1.427 nan 8.190 nan 0.000 0.435 131 A N 3.759 126.548 122.820 -0.052 0.000 1.874 131 A HA 0.014 4.333 4.320 -0.003 0.000 0.214 131 A C 1.986 179.472 177.584 -0.163 0.000 1.189 131 A CA 2.016 53.970 52.037 -0.139 0.000 0.615 131 A CB -0.075 19.068 19.000 0.239 0.000 0.830 131 A HN 0.894 nan 8.150 nan 0.000 0.443 132 T N -6.603 107.918 114.554 -0.055 0.000 2.964 132 T HA 0.438 4.787 4.350 -0.003 0.000 0.250 132 T C 1.402 176.080 174.700 -0.037 0.000 0.982 132 T CA 1.159 63.236 62.100 -0.038 0.000 0.959 132 T CB 0.458 69.332 68.868 0.011 0.000 1.141 132 T HN 1.776 nan 8.240 nan 0.000 0.494 133 G N 1.068 109.850 108.800 -0.030 0.000 2.175 133 G HA2 -0.158 3.800 3.960 -0.003 0.000 0.244 133 G HA3 -0.158 3.800 3.960 -0.003 0.000 0.244 133 G C 1.220 176.113 174.900 -0.012 0.000 0.982 133 G CA 0.537 45.622 45.100 -0.026 0.000 0.641 133 G HN 1.092 nan 8.290 nan 0.000 0.527 134 A N 0.380 123.200 122.820 -0.001 0.000 1.859 134 A HA 0.267 4.585 4.320 -0.003 0.000 0.217 134 A C 2.131 179.710 177.584 -0.010 0.000 1.198 134 A CA 2.383 54.420 52.037 0.000 0.000 0.629 134 A CB -0.720 18.287 19.000 0.012 0.000 0.830 134 A HN 1.213 nan 8.150 nan 0.000 0.446 138 A N 1.760 124.554 122.820 -0.044 0.000 1.902 138 A HA 0.041 4.359 4.320 -0.003 0.000 0.217 138 A C 2.299 179.846 177.584 -0.063 0.000 1.181 138 A CA 2.072 54.080 52.037 -0.049 0.000 0.623 138 A CB -0.511 18.464 19.000 -0.042 0.000 0.818 138 A HN 0.260 nan 8.150 nan 0.000 0.443 139 A N -0.213 122.562 122.820 -0.074 0.000 1.902 139 A HA -0.064 4.254 4.320 -0.003 0.000 0.217 139 A C 2.186 179.674 177.584 -0.159 0.000 1.181 139 A CA 1.514 53.492 52.037 -0.099 0.000 0.623 139 A CB -0.615 18.328 19.000 -0.096 0.000 0.818 139 A HN 0.472 nan 8.150 nan 0.000 0.443 140 L N -0.515 120.591 121.223 -0.195 0.000 2.017 140 L HA -0.186 4.153 4.340 -0.003 0.000 0.208 140 L C 2.913 179.622 176.870 -0.268 0.000 1.073 140 L CA 1.554 56.169 54.840 -0.374 0.000 0.745 140 L CB -0.489 41.394 42.059 -0.294 0.000 0.894 140 L HN 0.347 nan 8.230 nan 0.000 0.432 141 S N -0.591 115.073 115.700 -0.060 0.000 2.370 141 S HA -0.173 4.295 4.470 -0.003 0.000 0.226 141 S C 1.958 176.572 174.600 0.023 0.000 1.033 141 S CA 1.430 59.655 58.200 0.042 0.000 1.011 141 S CB -0.237 62.965 63.200 0.005 0.000 0.852 141 S HN 0.182 nan 8.310 nan 0.000 0.457 142 V N 1.162 121.055 119.914 -0.035 0.000 2.323 142 V HA -0.092 4.026 4.120 -0.003 0.000 0.244 142 V C 2.309 178.384 176.094 -0.031 0.000 1.041 142 V CA 1.256 63.539 62.300 -0.029 0.000 1.025 142 V CB -0.708 31.089 31.823 -0.043 0.000 0.656 142 V HN 0.331 nan 8.190 nan 0.000 0.451 143 V N -0.512 119.342 119.914 -0.099 0.000 2.332 143 V HA -0.289 3.829 4.120 -0.003 0.000 0.248 143 V C 2.185 178.260 176.094 -0.032 0.000 1.055 143 V CA 2.213 64.444 62.300 -0.117 0.000 1.038 143 V CB -0.830 30.856 31.823 -0.228 0.000 0.651 143 V HN 0.474 nan 8.190 nan 0.000 0.450 144 F N -0.449 119.487 119.950 -0.024 0.000 2.202 144 F HA -0.190 4.337 4.527 -0.000 0.000 0.301 144 F C 2.588 178.375 175.800 -0.021 0.000 1.082 144 F CA 0.838 58.825 58.000 -0.022 0.000 1.313 144 F CB -0.053 38.933 39.000 -0.022 0.000 1.024 144 F HN 0.177 nan 8.300 nan 0.000 0.495 145 Q N 0.332 120.231 119.800 0.165 0.000 2.482 145 Q HA -0.083 4.256 4.340 -0.003 0.000 0.209 145 Q C 0.938 176.970 176.000 0.053 0.000 0.961 145 Q CA 0.778 56.630 55.803 0.082 0.000 0.945 145 Q CB -0.221 28.546 28.738 0.047 0.000 1.012 145 Q HN 0.576 nan 8.270 nan 0.000 0.515 146 E N -0.319 119.914 120.200 0.055 0.000 2.463 146 E HA 0.180 4.528 4.350 -0.003 0.000 0.193 146 E C 0.423 177.044 176.600 0.035 0.000 1.041 146 E CA 0.122 56.540 56.400 0.030 0.000 0.879 146 E CB 0.335 30.041 29.700 0.010 0.000 0.997 146 E HN 0.339 nan 8.360 nan 0.000 0.478 147 G N 3.531 112.364 108.800 0.054 0.000 2.295 147 G HA2 -0.213 3.745 3.960 -0.003 0.000 0.287 147 G HA3 -0.213 3.745 3.960 -0.003 0.000 0.287 147 G C -2.280 172.647 174.900 0.046 0.000 1.055 147 G CA -0.170 44.958 45.100 0.046 0.000 0.922 147 G HN 0.218 nan 8.290 nan 0.000 0.503 148 P HA 0.198 nan 4.420 nan 0.000 0.274 148 P C 0.912 178.245 177.300 0.056 0.000 1.231 148 P CA -0.578 62.551 63.100 0.049 0.000 0.790 148 P CB 1.129 32.857 31.700 0.046 0.000 0.951 149 R N 1.675 122.197 120.500 0.036 0.000 2.092 149 R HA -0.016 4.322 4.340 -0.003 0.000 0.231 149 R C 0.950 177.276 176.300 0.043 0.000 1.119 149 R CA 1.080 57.199 56.100 0.032 0.000 0.970 149 R CB 0.212 30.524 30.300 0.019 0.000 0.864 149 R HN 0.476 nan 8.270 nan 0.000 0.440 150 R N -0.564 119.965 120.500 0.048 0.000 2.629 150 R HA 0.310 4.649 4.340 -0.003 0.000 0.266 150 R C -2.035 174.300 176.300 0.058 0.000 1.051 150 R CA -0.662 55.473 56.100 0.060 0.000 0.895 150 R CB 2.184 32.506 30.300 0.035 0.000 1.246 150 R HN -0.017 nan 8.270 nan 0.000 0.459 151 V N 3.497 123.463 119.914 0.087 0.000 2.588 151 V HA 0.564 4.682 4.120 -0.003 0.000 0.304 151 V C -0.812 175.293 176.094 0.019 0.000 1.042 151 V CA -0.743 61.574 62.300 0.028 0.000 0.877 151 V CB 1.952 33.766 31.823 -0.014 0.000 0.996 151 V HN 0.502 nan 8.190 nan 0.000 0.425 152 V N 4.892 124.793 119.914 -0.023 0.000 2.577 152 V HA 0.456 4.574 4.120 -0.003 0.000 0.303 152 V C -0.331 175.737 176.094 -0.043 0.000 1.042 152 V CA -0.697 61.592 62.300 -0.018 0.000 0.872 152 V CB 2.256 34.071 31.823 -0.013 0.000 0.998 152 V HN 0.602 nan 8.190 nan 0.000 0.423 153 V N 4.156 124.048 119.914 -0.037 0.000 2.406 153 V HA 0.752 4.871 4.120 -0.003 0.000 0.272 153 V C 0.459 176.531 176.094 -0.036 0.000 1.043 153 V CA -0.108 62.164 62.300 -0.048 0.000 0.915 153 V CB 1.375 33.172 31.823 -0.043 0.000 0.988 153 V HN 1.010 nan 8.190 nan 0.000 0.466 154 A N 5.654 128.449 122.820 -0.042 0.000 2.335 154 A HA 0.882 5.200 4.320 -0.003 0.000 0.304 154 A C -0.742 176.820 177.584 -0.037 0.000 1.118 154 A CA -0.526 51.490 52.037 -0.036 0.000 0.757 154 A CB 1.673 20.651 19.000 -0.038 0.000 1.188 154 A HN 1.334 nan 8.150 nan 0.000 0.460 155 V N 0.761 120.656 119.914 -0.031 0.000 2.888 155 V HA 0.634 4.753 4.120 -0.003 0.000 0.309 155 V C -2.794 173.282 176.094 -0.030 0.000 1.114 155 V CA -1.886 60.399 62.300 -0.025 0.000 0.940 155 V CB 1.757 33.572 31.823 -0.012 0.000 1.021 155 V HN 0.456 nan 8.190 nan 0.000 0.426 156 P HA 0.012 nan 4.420 nan 0.000 0.216 156 P C 0.209 177.546 177.300 0.061 0.000 1.153 156 P CA 1.233 64.254 63.100 -0.131 0.000 0.848 156 P CB 0.318 31.742 31.700 -0.459 0.000 0.787 157 V N -2.213 117.747 119.914 0.076 0.000 2.971 157 V HA 0.784 4.902 4.120 -0.003 0.000 0.309 157 V C -1.765 174.351 176.094 0.036 0.000 1.130 157 V CA -0.815 61.516 62.300 0.051 0.000 0.964 157 V CB 1.886 33.704 31.823 -0.008 0.000 1.029 157 V HN 0.072 nan 8.190 nan 0.000 0.427 158 A N 3.535 126.321 122.820 -0.056 0.000 2.606 158 A HA 0.890 5.208 4.320 -0.003 0.000 0.293 158 A C -0.424 176.910 177.584 -0.416 0.000 1.082 158 A CA -0.029 51.870 52.037 -0.230 0.000 0.685 158 A CB 1.915 20.824 19.000 -0.152 0.000 1.284 158 A HN 1.772 nan 8.150 nan 0.000 0.408 159 S N 1.072 116.301 115.700 -0.785 0.000 2.601 159 S HA 0.521 4.989 4.470 -0.003 0.000 0.271 159 S C -2.033 172.412 174.600 -0.259 0.000 1.305 159 S CA -0.841 56.974 58.200 -0.641 0.000 1.022 159 S CB 0.959 63.688 63.200 -0.784 0.000 0.940 159 S HN 0.342 nan 8.310 nan 0.000 0.525 160 P HA -0.114 nan 4.420 nan 0.000 0.216 160 P C 1.011 178.269 177.300 -0.071 0.000 1.153 160 P CA 1.357 64.416 63.100 -0.068 0.000 0.858 160 P CB -0.002 31.683 31.700 -0.024 0.000 0.789 161 E N -0.113 120.041 120.200 -0.077 0.000 2.058 161 E HA -0.170 4.178 4.350 -0.003 0.000 0.194 161 E C 2.163 178.722 176.600 -0.068 0.000 0.997 161 E CA 1.685 58.051 56.400 -0.057 0.000 0.801 161 E CB -1.453 28.219 29.700 -0.047 0.000 0.746 161 E HN 0.146 nan 8.360 nan 0.000 0.450 162 A N 0.785 123.535 122.820 -0.117 0.000 1.908 162 A HA -0.186 4.133 4.320 -0.003 0.000 0.218 162 A C 2.539 180.077 177.584 -0.076 0.000 1.181 162 A CA 1.663 53.636 52.037 -0.107 0.000 0.627 162 A CB -0.918 17.979 19.000 -0.172 0.000 0.818 162 A HN 0.150 nan 8.150 nan 0.000 0.445 163 V N -0.075 119.788 119.914 -0.085 0.000 2.287 163 V HA -0.308 3.810 4.120 -0.003 0.000 0.248 163 V C 2.528 178.604 176.094 -0.029 0.000 1.053 163 V CA 2.438 64.705 62.300 -0.055 0.000 1.027 163 V CB -0.770 31.020 31.823 -0.055 0.000 0.646 163 V HN 0.751 nan 8.190 nan 0.000 0.447 164 E N -0.073 120.111 120.200 -0.026 0.000 2.085 164 E HA -0.242 4.107 4.350 -0.003 0.000 0.194 164 E C 2.501 179.103 176.600 0.002 0.000 0.994 164 E CA 1.326 57.720 56.400 -0.009 0.000 0.801 164 E CB -0.040 29.655 29.700 -0.008 0.000 0.743 164 E HN 0.529 nan 8.360 nan 0.000 0.453 165 R N -0.051 120.448 120.500 -0.001 0.000 2.081 165 R HA -0.130 4.209 4.340 -0.003 0.000 0.235 165 R C 2.545 178.858 176.300 0.022 0.000 1.131 165 R CA 1.252 57.361 56.100 0.015 0.000 0.960 165 R CB -0.282 30.024 30.300 0.011 0.000 0.856 165 R HN 0.267 nan 8.270 nan 0.000 0.436 166 L N 0.417 121.645 121.223 0.007 0.000 2.095 166 L HA -0.069 4.270 4.340 -0.003 0.000 0.204 166 L C 2.546 179.433 176.870 0.029 0.000 1.080 166 L CA 1.031 55.880 54.840 0.015 0.000 0.759 166 L CB -0.356 41.698 42.059 -0.009 0.000 0.914 166 L HN 0.091 nan 8.230 nan 0.000 0.439 167 K N 0.662 121.072 120.400 0.017 0.000 2.280 167 K HA -0.149 4.170 4.320 -0.003 0.000 0.202 167 K C 1.985 178.605 176.600 0.032 0.000 1.047 167 K CA 1.065 57.365 56.287 0.021 0.000 0.942 167 K CB -0.006 32.499 32.500 0.008 0.000 0.739 167 K HN 0.291 nan 8.250 nan 0.000 0.457 168 A N 0.711 123.552 122.820 0.036 0.000 2.119 168 A HA -0.075 4.244 4.320 -0.003 0.000 0.217 168 A C 1.694 179.312 177.584 0.056 0.000 1.153 168 A CA 0.979 53.040 52.037 0.040 0.000 0.692 168 A CB -0.089 18.935 19.000 0.041 0.000 0.799 168 A HN 0.297 nan 8.150 nan 0.000 0.458 169 R N -2.078 118.472 120.500 0.083 0.000 2.369 169 R HA 0.524 4.862 4.340 -0.003 0.000 0.210 169 R C 0.228 176.649 176.300 0.202 0.000 0.881 169 R CA 0.674 56.856 56.100 0.137 0.000 1.031 169 R CB 0.581 31.001 30.300 0.199 0.000 1.184 169 R HN 0.401 nan 8.270 nan 0.000 0.581 170 A N 0.837 123.746 122.820 0.149 0.000 2.586 170 A HA 0.280 4.598 4.320 -0.003 0.000 0.290 170 A C -1.549 176.082 177.584 0.078 0.000 1.086 170 A CA -0.728 51.404 52.037 0.159 0.000 0.665 170 A CB 1.166 20.281 19.000 0.192 0.000 1.279 170 A HN 0.095 nan 8.150 nan 0.000 0.423 171 E N 0.250 120.489 120.200 0.066 0.000 2.384 171 E HA 0.426 4.774 4.350 -0.003 0.000 0.266 171 E C -1.127 175.484 176.600 0.019 0.000 1.012 171 E CA 0.047 56.468 56.400 0.035 0.000 0.901 171 E CB 0.593 30.311 29.700 0.030 0.000 0.967 171 E HN 0.400 nan 8.360 nan 0.000 0.435 172 V N 4.950 124.870 119.914 0.009 0.000 2.540 172 V HA 0.284 4.402 4.120 -0.003 0.000 0.302 172 V C -0.544 175.546 176.094 -0.007 0.000 1.035 172 V CA -0.818 61.480 62.300 -0.003 0.000 0.873 172 V CB 2.016 33.834 31.823 -0.007 0.000 0.992 172 V HN 0.476 nan 8.190 nan 0.000 0.428 173 V N 4.130 124.037 119.914 -0.012 0.000 2.349 173 V HA 0.791 4.909 4.120 -0.003 0.000 0.284 173 V C 0.165 176.250 176.094 -0.014 0.000 1.014 173 V CA -0.376 61.918 62.300 -0.011 0.000 0.826 173 V CB 1.413 33.230 31.823 -0.011 0.000 1.009 173 V HN 0.978 nan 8.190 nan 0.000 0.431 174 A N 4.704 127.517 122.820 -0.012 0.000 2.330 174 A HA 0.755 5.073 4.320 -0.003 0.000 0.313 174 A C 0.528 178.113 177.584 0.002 0.000 1.124 174 A CA -0.513 51.517 52.037 -0.011 0.000 0.774 174 A CB 1.293 20.279 19.000 -0.022 0.000 1.198 174 A HN 0.763 nan 8.150 nan 0.000 0.465 175 L N 1.106 122.342 121.223 0.022 0.000 2.156 175 L HA 0.054 4.392 4.340 -0.003 0.000 0.208 175 L C 1.171 178.063 176.870 0.037 0.000 1.095 175 L CA 1.411 56.281 54.840 0.051 0.000 0.770 175 L CB 0.015 42.148 42.059 0.123 0.000 0.914 175 L HN 0.669 nan 8.230 nan 0.000 0.439 176 S N -0.998 114.715 115.700 0.022 0.000 2.546 176 S HA 0.520 4.989 4.470 -0.003 0.000 0.272 176 S C -0.886 173.682 174.600 -0.054 0.000 1.140 176 S CA -0.552 57.629 58.200 -0.032 0.000 0.920 176 S CB 2.074 65.225 63.200 -0.082 0.000 1.083 176 S HN -0.179 nan 8.310 nan 0.000 0.476 177 V N 6.139 126.025 119.914 -0.047 0.000 2.383 177 V HA 0.398 4.516 4.120 -0.003 0.000 0.261 177 V C -2.258 173.831 176.094 -0.008 0.000 0.987 177 V CA -1.300 60.976 62.300 -0.039 0.000 0.853 177 V CB 0.891 32.693 31.823 -0.036 0.000 1.095 177 V HN 0.799 nan 8.190 nan 0.000 0.461 178 P HA 0.104 nan 4.420 nan 0.000 0.267 178 P C 0.593 177.959 177.300 0.109 0.000 1.209 178 P CA 0.063 63.202 63.100 0.065 0.000 0.763 178 P CB 1.244 32.999 31.700 0.093 0.000 0.816 179 Q N 1.756 121.600 119.800 0.073 0.000 2.364 179 Q HA -0.122 4.217 4.340 -0.003 0.000 0.209 179 Q C 0.653 176.711 176.000 0.097 0.000 0.977 179 Q CA 1.403 57.247 55.803 0.068 0.000 0.885 179 Q CB -0.043 28.721 28.738 0.043 0.000 0.941 179 Q HN 0.661 nan 8.270 nan 0.000 0.464 180 D N -1.693 118.780 120.400 0.122 0.000 2.772 180 D HA -0.002 4.636 4.640 -0.003 0.000 0.272 180 D C -0.251 176.159 176.300 0.183 0.000 1.314 180 D CA -0.770 53.304 54.000 0.123 0.000 0.835 180 D CB -0.961 39.883 40.800 0.073 0.000 1.080 180 D HN -0.078 nan 8.370 nan 0.000 0.482 181 F N 1.876 121.883 119.950 0.095 0.000 2.548 181 F HA 0.142 4.668 4.527 -0.002 0.000 0.403 181 F C 1.087 176.980 175.800 0.154 0.000 1.004 181 F CA 0.162 58.257 58.000 0.158 0.000 1.177 181 F CB 0.889 39.937 39.000 0.080 0.000 0.974 181 F HN 0.201 nan 8.300 nan 0.000 0.541 182 A N 5.211 127.789 122.820 -0.402 0.000 2.383 182 A HA 0.793 5.111 4.320 -0.003 0.000 0.225 182 A C 0.271 177.545 177.584 -0.516 0.000 1.946 182 A CA 0.621 52.452 52.037 -0.344 0.000 0.739 182 A CB -0.683 18.110 19.000 -0.344 0.000 1.405 182 A HN 1.196 nan 8.150 nan 0.000 0.548 183 A N -1.982 120.463 122.820 -0.625 0.000 2.572 183 A HA 0.561 4.879 4.320 -0.003 0.000 0.295 183 A C 0.694 178.105 177.584 -0.288 0.000 1.072 183 A CA 0.037 51.854 52.037 -0.366 0.000 0.691 183 A CB 0.630 19.530 19.000 -0.166 0.000 1.291 183 A HN 0.622 nan 8.150 nan 0.000 0.404 184 V N 1.647 121.590 119.914 0.049 0.000 2.282 184 V HA -0.230 3.888 4.120 -0.003 0.000 0.249 184 V C 2.699 178.703 176.094 -0.151 0.000 1.057 184 V CA 3.017 65.432 62.300 0.193 0.000 1.032 184 V CB -1.073 30.916 31.823 0.277 0.000 0.645 184 V HN 1.174 nan 8.190 nan 0.000 0.447 185 G N -0.695 107.693 108.800 -0.686 0.000 2.501 185 G HA2 -0.150 3.808 3.960 -0.003 0.000 0.220 185 G HA3 -0.150 3.808 3.960 -0.003 0.000 0.220 185 G C 1.602 176.186 174.900 -0.527 0.000 1.114 185 G CA 0.875 45.188 45.100 -1.310 0.000 0.757 185 G HN 0.652 nan 8.290 nan 0.000 0.559 186 A N -0.203 122.348 122.820 -0.448 0.000 2.119 186 A HA 0.168 4.486 4.320 -0.003 0.000 0.217 186 A C 1.630 178.830 177.584 -0.640 0.000 1.153 186 A CA 0.617 52.322 52.037 -0.554 0.000 0.692 186 A CB -0.332 18.216 19.000 -0.753 0.000 0.799 186 A HN 0.458 nan 8.150 nan 0.000 0.458 187 Y N -2.454 117.768 120.300 -0.131 0.000 2.524 187 Y HA 0.324 4.873 4.550 -0.002 0.000 0.266 187 Y C -0.523 175.278 175.900 -0.166 0.000 1.180 187 Y CA -0.289 57.719 58.100 -0.152 0.000 1.244 187 Y CB -0.177 38.201 38.460 -0.137 0.000 1.125 187 Y HN 0.282 nan 8.280 nan 0.000 0.524 188 Y N -0.594 119.753 120.300 0.079 0.000 2.391 188 Y HA 0.243 4.791 4.550 -0.003 0.000 0.341 188 Y C 0.529 176.503 175.900 0.124 0.000 0.965 188 Y CA -1.356 56.861 58.100 0.196 0.000 1.067 188 Y CB 1.685 40.319 38.460 0.291 0.000 1.199 188 Y HN -0.086 nan 8.280 nan 0.000 0.450 189 L N 1.493 122.881 121.223 0.275 0.000 2.056 189 L HA -0.007 4.332 4.340 -0.003 0.000 0.207 189 L C 0.380 177.375 176.870 0.208 0.000 1.078 189 L CA 1.901 56.847 54.840 0.177 0.000 0.749 189 L CB -0.035 42.108 42.059 0.140 0.000 0.901 189 L HN 0.638 nan 8.230 nan 0.000 0.433 190 D N -0.985 119.581 120.400 0.276 0.000 2.460 190 D HA 0.100 4.738 4.640 -0.003 0.000 0.232 190 D C -0.880 175.603 176.300 0.305 0.000 1.079 190 D CA -0.364 53.775 54.000 0.232 0.000 0.864 190 D CB 0.367 41.270 40.800 0.170 0.000 1.048 190 D HN 0.073 nan 8.370 nan 0.000 0.523 191 F N 3.228 123.217 119.950 0.066 0.000 2.928 191 F HA 0.467 4.993 4.527 -0.003 0.000 0.337 191 F C 0.759 176.543 175.800 -0.027 0.000 1.259 191 F CA -0.752 57.240 58.000 -0.013 0.000 1.267 191 F CB 0.455 39.468 39.000 0.021 0.000 0.986 191 F HN 0.343 nan 8.300 nan 0.000 0.507 192 G N 1.173 109.933 108.800 -0.067 0.000 2.614 192 G HA2 0.089 4.047 3.960 -0.003 0.000 0.239 192 G HA3 0.089 4.047 3.960 -0.003 0.000 0.239 192 G C -0.399 174.364 174.900 -0.228 0.000 1.240 192 G CA -0.396 44.640 45.100 -0.107 0.000 0.842 192 G HN 0.390 nan 8.290 nan 0.000 0.584 193 E N -0.605 119.500 120.200 -0.159 0.000 2.384 193 E HA 0.239 4.587 4.350 -0.003 0.000 0.266 193 E C -0.428 176.089 176.600 -0.138 0.000 1.012 193 E CA -0.099 56.204 56.400 -0.161 0.000 0.901 193 E CB 0.965 30.611 29.700 -0.090 0.000 0.967 193 E HN 0.122 nan 8.360 nan 0.000 0.435 194 V N 5.878 125.704 119.914 -0.146 0.000 2.326 194 V HA 0.276 4.394 4.120 -0.003 0.000 0.281 194 V C 0.265 176.322 176.094 -0.063 0.000 1.015 194 V CA -0.239 61.998 62.300 -0.105 0.000 0.823 194 V CB 0.978 32.724 31.823 -0.127 0.000 1.009 194 V HN 0.931 nan 8.190 nan 0.000 0.436 195 T N 0.098 114.630 114.554 -0.036 0.000 2.816 195 T HA 0.184 4.532 4.350 -0.003 0.000 0.282 195 T C 0.900 175.616 174.700 0.026 0.000 0.993 195 T CA -0.499 61.597 62.100 -0.006 0.000 0.994 195 T CB 1.058 69.925 68.868 -0.003 0.000 1.025 195 T HN 0.516 nan 8.240 nan 0.000 0.529 196 D N 0.341 120.781 120.400 0.067 0.000 2.149 196 D HA -0.107 4.531 4.640 -0.003 0.000 0.198 196 D C 1.959 178.329 176.300 0.117 0.000 0.990 196 D CA 1.305 55.401 54.000 0.160 0.000 0.839 196 D CB 0.069 40.966 40.800 0.160 0.000 0.948 196 D HN 0.729 nan 8.370 nan 0.000 0.460 197 E N 0.570 120.806 120.200 0.061 0.000 2.106 197 E HA -0.142 4.207 4.350 -0.003 0.000 0.192 197 E C 1.506 178.110 176.600 0.008 0.000 0.984 197 E CA 0.654 57.076 56.400 0.037 0.000 0.806 197 E CB 0.061 29.774 29.700 0.022 0.000 0.750 197 E HN 0.287 nan 8.360 nan 0.000 0.458 198 D N 0.511 120.908 120.400 -0.005 0.000 2.117 198 D HA -0.108 4.531 4.640 -0.003 0.000 0.198 198 D C 2.123 178.392 176.300 -0.051 0.000 0.982 198 D CA 0.700 54.685 54.000 -0.025 0.000 0.828 198 D CB -0.117 40.663 40.800 -0.032 0.000 0.967 198 D HN 0.020 nan 8.370 nan 0.000 0.464 199 V N 1.298 121.164 119.914 -0.079 0.000 2.358 199 V HA -0.204 3.914 4.120 -0.003 0.000 0.246 199 V C 2.312 178.269 176.094 -0.227 0.000 1.047 199 V CA 1.529 63.712 62.300 -0.194 0.000 1.035 199 V CB -0.414 31.209 31.823 -0.333 0.000 0.658 199 V HN 0.177 nan 8.190 nan 0.000 0.452 200 E N 0.203 120.316 120.200 -0.145 0.000 2.077 200 E HA -0.203 4.145 4.350 -0.003 0.000 0.193 200 E C 2.345 178.922 176.600 -0.038 0.000 0.989 200 E CA 1.288 57.641 56.400 -0.079 0.000 0.800 200 E CB -0.315 29.401 29.700 0.026 0.000 0.746 200 E HN 0.605 nan 8.360 nan 0.000 0.452 201 A N 1.149 123.954 122.820 -0.025 0.000 1.902 201 A HA -0.188 4.131 4.320 -0.003 0.000 0.217 201 A C 2.152 179.737 177.584 0.002 0.000 1.181 201 A CA 1.142 53.173 52.037 -0.010 0.000 0.623 201 A CB -0.559 18.435 19.000 -0.010 0.000 0.818 201 A HN 0.145 nan 8.150 nan 0.000 0.443 202 I N -0.424 120.147 120.570 0.002 0.000 2.202 202 I HA -0.241 3.928 4.170 -0.003 0.000 0.242 202 I C 2.343 178.552 176.117 0.153 0.000 1.091 202 I CA 1.088 62.427 61.300 0.065 0.000 1.368 202 I CB -0.357 37.664 38.000 0.034 0.000 1.058 202 I HN 0.281 nan 8.210 nan 0.000 0.410 203 L N 0.234 121.491 121.223 0.056 0.000 2.131 203 L HA -0.230 4.109 4.340 -0.003 0.000 0.210 203 L C 2.544 179.498 176.870 0.141 0.000 1.092 203 L CA 1.203 56.098 54.840 0.092 0.000 0.759 203 L CB -0.505 41.516 42.059 -0.063 0.000 0.903 203 L HN 0.293 nan 8.230 nan 0.000 0.435 204 L N -0.538 120.724 121.223 0.065 0.000 2.079 204 L HA -0.210 4.128 4.340 -0.003 0.000 0.210 204 L C 2.588 179.462 176.870 0.006 0.000 1.081 204 L CA 1.015 55.876 54.840 0.035 0.000 0.752 204 L CB -0.461 41.602 42.059 0.007 0.000 0.896 204 L HN 0.269 nan 8.230 nan 0.000 0.433 205 E N -0.925 119.254 120.200 -0.035 0.000 2.338 205 E HA -0.198 4.150 4.350 -0.003 0.000 0.197 205 E C 1.426 177.798 176.600 -0.380 0.000 1.007 205 E CA 1.049 57.310 56.400 -0.231 0.000 0.849 205 E CB -0.072 29.421 29.700 -0.346 0.000 0.774 205 E HN 0.604 nan 8.360 nan 0.000 0.506 206 W N 0.432 121.715 121.300 -0.030 0.000 3.239 206 W HA 0.371 5.029 4.660 -0.002 0.000 0.348 206 W C 0.720 177.227 176.519 -0.020 0.000 1.183 206 W CA -0.281 57.049 57.345 -0.026 0.000 1.819 206 W CB 0.297 29.738 29.460 -0.032 0.000 1.091 206 W HN -0.141 nan 8.180 nan 0.000 0.629 207 A N 0.515 123.407 122.820 0.121 0.000 2.257 207 A HA 0.707 5.025 4.320 -0.003 0.000 0.289 207 A C 0.888 178.495 177.584 0.039 0.000 1.095 207 A CA 0.036 52.121 52.037 0.080 0.000 0.836 207 A CB -0.121 18.911 19.000 0.054 0.000 1.111 207 A HN 0.122 nan 8.150 nan 0.000 0.497 208 G N 0.000 108.820 108.800 0.033 0.000 5.446 208 G HA2 0.000 3.958 3.960 -0.003 0.000 0.244 208 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 208 G CA 0.000 45.110 45.100 0.016 0.000 0.502 208 G HN 0.000 nan 8.290 nan 0.000 0.925