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 1cd9_1_A DATA FIRST_RESID 5 DATA SEQUENCE GPASSLPQSF LLKCLEQVRK IQGDGAALQE KLcATYKLcH PEELVLLGHS DATA SEQUENCE LGIPWAPLSS cPSQALQLAG cLSQLHSGLF LYQGLLQALE GISPELGPTL DATA SEQUENCE DTLQLDVADF ATTIWQQMEE LGMAPALQPT QGAMPAFASA FQRRAGGVLV DATA SEQUENCE ASHLQSFLEV SYRVLRHLAQ P 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 5 G HA2 0.000 nan 3.960 nan 0.000 0.244 5 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 5 G C 0.000 174.892 174.900 -0.013 0.000 0.946 5 G CA 0.000 45.094 45.100 -0.009 0.000 0.502 6 P HA 0.417 nan 4.420 nan 0.000 0.249 6 P C 0.538 177.823 177.300 -0.024 0.000 1.686 6 P CA 0.397 63.483 63.100 -0.024 0.000 0.873 6 P CB -0.109 31.577 31.700 -0.024 0.000 1.828 7 A N 0.248 123.057 122.820 -0.019 0.000 2.366 7 A HA 0.527 4.847 4.320 -0.000 0.000 0.249 7 A C 0.296 177.868 177.584 -0.019 0.000 1.084 7 A CA -0.099 51.928 52.037 -0.017 0.000 0.794 7 A CB 0.298 19.290 19.000 -0.013 0.000 1.034 7 A HN 0.363 nan 8.150 nan 0.000 0.491 8 S N -1.418 114.273 115.700 -0.015 0.000 2.558 8 S HA 0.374 4.844 4.470 -0.000 0.000 0.277 8 S C 0.489 175.084 174.600 -0.008 0.000 1.143 8 S CA 0.116 58.309 58.200 -0.012 0.000 0.865 8 S CB 0.779 63.971 63.200 -0.013 0.000 1.102 8 S HN 1.523 nan 8.310 nan 0.000 0.454 9 S N 2.746 118.442 115.700 -0.007 0.000 2.603 9 S HA 0.326 4.796 4.470 -0.000 0.000 0.220 9 S C 0.375 174.964 174.600 -0.019 0.000 0.967 9 S CA -0.010 58.179 58.200 -0.018 0.000 0.920 9 S CB -0.566 62.621 63.200 -0.022 0.000 0.773 9 S HN 0.539 nan 8.310 nan 0.000 0.529 10 L N 1.749 122.980 121.223 0.013 0.000 2.346 10 L HA 0.552 4.892 4.340 -0.000 0.000 0.276 10 L C -2.738 174.176 176.870 0.073 0.000 1.006 10 L CA -2.629 52.241 54.840 0.051 0.000 0.817 10 L CB 1.782 43.934 42.059 0.154 0.000 1.272 10 L HN -0.095 nan 8.230 nan 0.000 0.421 11 P HA 0.084 nan 4.420 nan 0.000 0.272 11 P C -0.149 177.229 177.300 0.131 0.000 1.223 11 P CA -0.375 62.777 63.100 0.086 0.000 0.784 11 P CB 0.860 32.609 31.700 0.082 0.000 0.923 12 Q N 1.610 121.454 119.800 0.073 0.000 2.137 12 Q HA -0.127 4.213 4.340 -0.000 0.000 0.198 12 Q C 1.861 177.891 176.000 0.051 0.000 0.960 12 Q CA 1.896 57.727 55.803 0.047 0.000 0.847 12 Q CB -0.530 28.217 28.738 0.014 0.000 0.915 12 Q HN 0.537 nan 8.270 nan 0.000 0.448 13 S N -0.345 115.396 115.700 0.069 0.000 2.370 13 S HA -0.201 4.269 4.470 -0.000 0.000 0.226 13 S C 1.794 176.449 174.600 0.091 0.000 1.033 13 S CA 1.090 59.327 58.200 0.062 0.000 1.011 13 S CB -0.850 62.389 63.200 0.066 0.000 0.852 13 S HN 0.534 nan 8.310 nan 0.000 0.457 14 F N 2.712 122.665 119.950 0.005 0.000 2.075 14 F HA 0.094 4.621 4.527 -0.000 0.000 0.297 14 F C 1.980 177.795 175.800 0.024 0.000 1.113 14 F CA 1.158 59.170 58.000 0.020 0.000 1.218 14 F CB -0.583 38.430 39.000 0.022 0.000 0.984 14 F HN 0.137 nan 8.300 nan 0.000 0.472 15 L N 0.025 121.134 121.223 -0.190 0.000 2.127 15 L HA -0.253 4.087 4.340 -0.000 0.000 0.211 15 L C 2.484 179.207 176.870 -0.245 0.000 1.089 15 L CA 1.188 55.853 54.840 -0.292 0.000 0.757 15 L CB -0.734 41.276 42.059 -0.082 0.000 0.899 15 L HN 0.293 nan 8.230 nan 0.000 0.434 16 L N -0.699 120.434 121.223 -0.151 0.000 2.109 16 L HA -0.167 4.173 4.340 -0.000 0.000 0.207 16 L C 2.550 179.333 176.870 -0.145 0.000 1.086 16 L CA 1.110 55.876 54.840 -0.123 0.000 0.760 16 L CB -0.399 41.620 42.059 -0.067 0.000 0.910 16 L HN 0.219 nan 8.230 nan 0.000 0.437 17 K N -0.596 119.708 120.400 -0.160 0.000 2.097 17 K HA -0.126 4.194 4.320 -0.000 0.000 0.205 17 K C 2.230 178.675 176.600 -0.258 0.000 1.050 17 K CA 1.340 57.533 56.287 -0.158 0.000 0.938 17 K CB -0.289 32.156 32.500 -0.091 0.000 0.718 17 K HN 0.325 nan 8.250 nan 0.000 0.442 18 C N 1.143 120.228 119.300 -0.359 0.000 2.429 18 C HA -0.083 4.377 4.460 -0.000 0.000 0.277 18 C C 2.504 177.313 174.990 -0.302 0.000 1.262 18 C CA 0.628 59.441 59.018 -0.341 0.000 1.733 18 C CB -0.809 26.756 27.740 -0.293 0.000 2.010 18 C HN 0.418 nan 8.230 nan 0.000 0.483 19 L N 0.406 121.499 121.223 -0.216 0.000 2.191 19 L HA -0.157 4.183 4.340 -0.000 0.000 0.212 19 L C 2.600 179.435 176.870 -0.060 0.000 1.103 19 L CA 1.528 56.288 54.840 -0.134 0.000 0.769 19 L CB -0.635 41.317 42.059 -0.177 0.000 0.908 19 L HN 0.491 nan 8.230 nan 0.000 0.438 20 E N -0.305 119.816 120.200 -0.132 0.000 2.158 20 E HA -0.182 4.167 4.350 -0.000 0.000 0.191 20 E C 2.153 178.646 176.600 -0.179 0.000 0.982 20 E CA 0.524 56.860 56.400 -0.107 0.000 0.823 20 E CB 0.177 29.818 29.700 -0.098 0.000 0.766 20 E HN 0.509 nan 8.360 nan 0.000 0.468 21 Q N -0.045 119.542 119.800 -0.355 0.000 2.119 21 Q HA -0.108 4.232 4.340 -0.000 0.000 0.201 21 Q C 2.304 178.035 176.000 -0.448 0.000 0.972 21 Q CA 1.225 56.714 55.803 -0.524 0.000 0.847 21 Q CB 0.206 28.317 28.738 -1.046 0.000 0.903 21 Q HN 0.208 nan 8.270 nan 0.000 0.433 22 V N 1.005 120.696 119.914 -0.373 0.000 2.287 22 V HA -0.296 3.824 4.120 -0.000 0.000 0.248 22 V C 2.211 178.299 176.094 -0.010 0.000 1.053 22 V CA 1.872 64.145 62.300 -0.045 0.000 1.027 22 V CB -0.435 31.487 31.823 0.165 0.000 0.646 22 V HN 0.302 nan 8.190 nan 0.000 0.447 23 R N -0.275 120.216 120.500 -0.015 0.000 2.092 23 R HA -0.169 4.171 4.340 -0.000 0.000 0.231 23 R C 2.440 178.705 176.300 -0.059 0.000 1.119 23 R CA 1.577 57.647 56.100 -0.050 0.000 0.970 23 R CB -0.317 29.960 30.300 -0.037 0.000 0.864 23 R HN 0.469 nan 8.270 nan 0.000 0.440 24 K N 1.125 121.484 120.400 -0.068 0.000 2.026 24 K HA -0.145 4.175 4.320 -0.000 0.000 0.208 24 K C 1.973 178.551 176.600 -0.038 0.000 1.048 24 K CA 1.462 57.715 56.287 -0.057 0.000 0.929 24 K CB -0.075 32.383 32.500 -0.070 0.000 0.713 24 K HN 0.086 nan 8.250 nan 0.000 0.439 25 I N 1.099 121.653 120.570 -0.028 0.000 2.286 25 I HA -0.278 3.892 4.170 -0.000 0.000 0.248 25 I C 2.440 178.557 176.117 -0.000 0.000 1.115 25 I CA 1.254 62.561 61.300 0.012 0.000 1.392 25 I CB -0.226 37.820 38.000 0.077 0.000 1.065 25 I HN 0.303 nan 8.210 nan 0.000 0.418 26 Q N 0.368 120.160 119.800 -0.013 0.000 2.226 26 Q HA -0.144 4.196 4.340 -0.000 0.000 0.204 26 Q C 2.278 178.251 176.000 -0.044 0.000 0.975 26 Q CA 1.458 57.241 55.803 -0.032 0.000 0.866 26 Q CB -0.281 28.419 28.738 -0.064 0.000 0.915 26 Q HN 0.657 nan 8.270 nan 0.000 0.440 27 G N 0.337 109.111 108.800 -0.043 0.000 2.494 27 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.216 27 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.216 27 G C 0.835 175.714 174.900 -0.035 0.000 1.140 27 G CA 0.390 45.464 45.100 -0.043 0.000 0.801 27 G HN 0.196 nan 8.290 nan 0.000 0.536 28 D N 1.057 121.441 120.400 -0.028 0.000 2.123 28 D HA -0.042 4.598 4.640 -0.000 0.000 0.200 28 D C 2.658 178.940 176.300 -0.029 0.000 0.976 28 D CA 1.248 55.234 54.000 -0.024 0.000 0.831 28 D CB -0.662 40.130 40.800 -0.012 0.000 0.974 28 D HN 0.276 nan 8.370 nan 0.000 0.469 29 G N 0.785 109.567 108.800 -0.030 0.000 2.432 29 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.219 29 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.219 29 G C 1.693 176.567 174.900 -0.043 0.000 1.135 29 G CA 1.072 46.148 45.100 -0.039 0.000 0.767 29 G HN 0.377 nan 8.290 nan 0.000 0.550 30 A N 1.213 124.008 122.820 -0.042 0.000 1.902 30 A HA 0.281 4.601 4.320 -0.000 0.000 0.217 30 A C 2.815 180.372 177.584 -0.046 0.000 1.181 30 A CA 2.166 54.175 52.037 -0.045 0.000 0.623 30 A CB -0.762 18.210 19.000 -0.046 0.000 0.818 30 A HN 0.723 nan 8.150 nan 0.000 0.443 31 A N -0.383 122.411 122.820 -0.043 0.000 1.877 31 A HA -0.037 4.283 4.320 -0.000 0.000 0.216 31 A C 2.145 179.701 177.584 -0.047 0.000 1.186 31 A CA 1.771 53.782 52.037 -0.043 0.000 0.620 31 A CB -0.675 18.302 19.000 -0.038 0.000 0.822 31 A HN 0.737 nan 8.150 nan 0.000 0.443 32 L N -0.126 121.070 121.223 -0.046 0.000 1.989 32 L HA -0.214 4.126 4.340 -0.000 0.000 0.211 32 L C 2.415 179.254 176.870 -0.051 0.000 1.071 32 L CA 2.509 57.320 54.840 -0.048 0.000 0.749 32 L CB -0.899 41.132 42.059 -0.048 0.000 0.890 32 L HN 0.514 nan 8.230 nan 0.000 0.431 33 Q N -0.964 118.806 119.800 -0.051 0.000 2.226 33 Q HA -0.214 4.126 4.340 -0.000 0.000 0.204 33 Q C 2.130 178.097 176.000 -0.054 0.000 0.975 33 Q CA 1.411 57.184 55.803 -0.050 0.000 0.866 33 Q CB -0.142 28.566 28.738 -0.050 0.000 0.915 33 Q HN 0.526 nan 8.270 nan 0.000 0.440 34 E N 1.103 121.269 120.200 -0.057 0.000 2.046 34 E HA -0.177 4.173 4.350 -0.000 0.000 0.190 34 E C 1.775 178.333 176.600 -0.071 0.000 0.982 34 E CA 1.085 57.449 56.400 -0.061 0.000 0.800 34 E CB 0.139 29.806 29.700 -0.056 0.000 0.756 34 E HN 0.009 nan 8.360 nan 0.000 0.449 35 K N 0.722 121.076 120.400 -0.076 0.000 2.020 35 K HA -0.103 4.217 4.320 -0.000 0.000 0.212 35 K C 2.378 178.893 176.600 -0.141 0.000 1.050 35 K CA 1.325 57.549 56.287 -0.106 0.000 0.929 35 K CB -0.623 31.820 32.500 -0.096 0.000 0.714 35 K HN 0.114 nan 8.250 nan 0.000 0.443 36 L N -0.141 121.029 121.223 -0.087 0.000 2.079 36 L HA -0.254 4.086 4.340 -0.000 0.000 0.210 36 L C 2.715 179.576 176.870 -0.016 0.000 1.081 36 L CA 1.423 56.246 54.840 -0.029 0.000 0.752 36 L CB -0.514 41.565 42.059 0.034 0.000 0.896 36 L HN 0.455 nan 8.230 nan 0.000 0.433 37 c N -0.438 118.141 118.600 -0.035 0.000 2.467 37 c HA 0.053 4.623 4.570 -0.000 0.000 0.279 37 c C 3.001 177.068 174.090 -0.038 0.000 1.347 37 c CA 0.516 56.833 56.329 -0.020 0.000 1.748 37 c CB -0.640 41.841 42.510 -0.048 0.000 1.977 37 c HN 0.529 nan 8.230 nan 0.000 0.501 38 A N 0.125 122.897 122.820 -0.080 0.000 1.874 38 A HA -0.027 4.293 4.320 -0.000 0.000 0.214 38 A C 2.313 179.820 177.584 -0.129 0.000 1.189 38 A CA 2.278 54.263 52.037 -0.087 0.000 0.615 38 A CB -1.152 17.793 19.000 -0.092 0.000 0.830 38 A HN 0.583 nan 8.150 nan 0.000 0.443 39 T N -1.684 112.716 114.554 -0.257 0.000 2.942 39 T HA -0.003 4.347 4.350 -0.000 0.000 0.265 39 T C 0.470 174.900 174.700 -0.450 0.000 1.062 39 T CA 1.245 63.066 62.100 -0.466 0.000 1.139 39 T CB -0.239 68.150 68.868 -0.798 0.000 0.883 39 T HN 0.519 nan 8.240 nan 0.000 0.468 40 Y N 0.184 120.492 120.300 0.013 0.000 2.738 40 Y HA 0.424 4.974 4.550 -0.000 0.000 0.249 40 Y C 0.621 176.549 175.900 0.046 0.000 1.153 40 Y CA -1.640 56.480 58.100 0.032 0.000 1.165 40 Y CB -0.134 38.347 38.460 0.035 0.000 1.235 40 Y HN -0.038 nan 8.280 nan 0.000 0.559 41 K N 0.790 121.274 120.400 0.139 0.000 2.938 41 K HA -0.229 4.091 4.320 -0.000 0.000 0.250 41 K C -0.326 176.365 176.600 0.152 0.000 0.939 41 K CA 0.684 57.042 56.287 0.118 0.000 0.694 41 K CB -1.334 31.229 32.500 0.104 0.000 1.267 41 K HN 0.431 nan 8.250 nan 0.000 0.483 42 L N 0.799 122.119 121.223 0.162 0.000 2.397 42 L HA 0.070 4.410 4.340 -0.000 0.000 0.263 42 L C 1.110 178.042 176.870 0.103 0.000 1.136 42 L CA -0.564 54.371 54.840 0.158 0.000 1.019 42 L CB 0.486 42.637 42.059 0.153 0.000 1.352 42 L HN 0.250 nan 8.230 nan 0.000 0.420 43 c N -0.481 118.194 118.600 0.124 0.000 2.912 43 c HA 0.180 4.750 4.570 -0.000 0.000 0.274 43 c C 0.564 174.519 174.090 -0.226 0.000 1.248 43 c CA -0.348 55.932 56.329 -0.081 0.000 1.694 43 c CB -1.039 41.330 42.510 -0.237 0.000 2.024 43 c HN 0.637 nan 8.230 nan 0.000 0.605 44 H N 0.714 119.804 119.070 0.033 0.000 2.792 44 H HA 0.252 4.808 4.556 -0.000 0.000 0.298 44 H C -1.845 173.504 175.328 0.035 0.000 1.042 44 H CA -2.167 53.900 56.048 0.031 0.000 1.300 44 H CB 0.295 30.077 29.762 0.034 0.000 1.431 44 H HN -0.026 nan 8.280 nan 0.000 0.496 45 P HA -0.208 nan 4.420 nan 0.000 0.218 45 P C 0.660 178.019 177.300 0.099 0.000 1.146 45 P CA 1.108 64.257 63.100 0.081 0.000 0.813 45 P CB 0.701 32.435 31.700 0.057 0.000 0.778 46 E N 0.776 121.046 120.200 0.116 0.000 2.085 46 E HA -0.195 4.155 4.350 -0.000 0.000 0.194 46 E C 2.025 178.680 176.600 0.091 0.000 0.994 46 E CA 1.306 57.767 56.400 0.102 0.000 0.801 46 E CB -0.879 28.880 29.700 0.098 0.000 0.743 46 E HN 0.490 nan 8.360 nan 0.000 0.453 47 E N -0.045 120.212 120.200 0.096 0.000 2.209 47 E HA -0.137 4.213 4.350 -0.000 0.000 0.196 47 E C 1.536 178.191 176.600 0.091 0.000 0.993 47 E CA 0.727 57.173 56.400 0.077 0.000 0.819 47 E CB -0.078 29.663 29.700 0.069 0.000 0.745 47 E HN 0.287 nan 8.360 nan 0.000 0.477 48 L N 0.338 121.618 121.223 0.095 0.000 2.592 48 L HA 0.015 4.355 4.340 -0.000 0.000 0.227 48 L C 2.010 178.932 176.870 0.086 0.000 1.127 48 L CA -0.269 54.625 54.840 0.090 0.000 0.884 48 L CB 0.125 42.217 42.059 0.056 0.000 1.065 48 L HN -0.011 nan 8.230 nan 0.000 0.457 49 V N 0.937 120.907 119.914 0.094 0.000 2.242 49 V HA -0.400 3.720 4.120 -0.000 0.000 0.257 49 V C 2.432 178.598 176.094 0.121 0.000 1.073 49 V CA 2.319 64.684 62.300 0.108 0.000 1.058 49 V CB -0.415 31.472 31.823 0.108 0.000 0.664 49 V HN 0.439 nan 8.190 nan 0.000 0.451 50 L N -1.203 120.096 121.223 0.127 0.000 2.261 50 L HA -0.192 4.147 4.340 -0.000 0.000 0.216 50 L C 2.183 179.142 176.870 0.149 0.000 1.114 50 L CA 0.861 55.795 54.840 0.156 0.000 0.777 50 L CB -0.459 41.670 42.059 0.117 0.000 0.910 50 L HN 0.341 nan 8.230 nan 0.000 0.440 51 L N -0.292 120.998 121.223 0.112 0.000 2.551 51 L HA -0.010 4.330 4.340 -0.000 0.000 0.228 51 L C 2.436 179.348 176.870 0.070 0.000 1.153 51 L CA 1.211 56.109 54.840 0.096 0.000 0.851 51 L CB -1.258 40.855 42.059 0.090 0.000 0.959 51 L HN 0.109 nan 8.230 nan 0.000 0.451 52 G N -1.536 107.293 108.800 0.048 0.000 2.402 52 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.216 52 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.216 52 G C 1.451 176.324 174.900 -0.046 0.000 1.162 52 G CA 0.719 45.816 45.100 -0.006 0.000 0.777 52 G HN 0.445 nan 8.290 nan 0.000 0.539 53 H N -0.315 118.794 119.070 0.064 0.000 2.333 53 H HA 0.051 4.607 4.556 -0.000 0.000 0.302 53 H C 2.917 178.257 175.328 0.020 0.000 1.075 53 H CA 1.313 57.383 56.048 0.036 0.000 1.348 53 H CB 0.004 29.780 29.762 0.023 0.000 1.393 53 H HN 0.390 nan 8.280 nan 0.000 0.509 54 S N 0.071 115.861 115.700 0.149 0.000 2.383 54 S HA -0.122 4.348 4.470 -0.000 0.000 0.229 54 S C 1.833 176.453 174.600 0.033 0.000 1.030 54 S CA 1.175 59.425 58.200 0.082 0.000 1.002 54 S CB -0.205 63.045 63.200 0.083 0.000 0.829 54 S HN 0.329 nan 8.310 nan 0.000 0.467 55 L N -0.094 121.139 121.223 0.017 0.000 2.477 55 L HA 0.300 4.640 4.340 -0.000 0.000 0.220 55 L C 1.644 178.447 176.870 -0.111 0.000 1.106 55 L CA 0.456 55.261 54.840 -0.059 0.000 0.851 55 L CB -0.239 41.803 42.059 -0.028 0.000 0.994 55 L HN 0.545 nan 8.230 nan 0.000 0.462 56 G N 1.064 109.840 108.800 -0.040 0.000 2.142 56 G HA2 -0.248 3.711 3.960 -0.000 0.000 0.225 56 G HA3 -0.248 3.711 3.960 -0.000 0.000 0.225 56 G C -0.051 174.833 174.900 -0.027 0.000 1.015 56 G CA -0.492 44.587 45.100 -0.036 0.000 0.716 56 G HN 0.111 nan 8.290 nan 0.000 0.508 57 I N 2.072 122.648 120.570 0.009 0.000 2.680 57 I HA 0.220 4.390 4.170 -0.000 0.000 0.286 57 I C -1.070 175.123 176.117 0.126 0.000 1.144 57 I CA -1.984 59.361 61.300 0.075 0.000 1.370 57 I CB 0.134 38.189 38.000 0.092 0.000 1.420 57 I HN 0.004 nan 8.210 nan 0.000 0.540 58 P HA 0.064 nan 4.420 nan 0.000 0.271 58 P C -1.138 176.286 177.300 0.207 0.000 1.233 58 P CA -0.291 62.878 63.100 0.116 0.000 0.789 58 P CB 0.368 32.054 31.700 -0.023 0.000 0.951 59 W N 0.966 122.231 121.300 -0.059 0.000 2.736 59 W HA 0.737 5.397 4.660 -0.000 0.000 0.335 59 W C -1.740 174.723 176.519 -0.094 0.000 1.059 59 W CA -1.041 56.272 57.345 -0.053 0.000 1.226 59 W CB 1.313 30.738 29.460 -0.060 0.000 1.416 59 W HN 0.441 nan 8.180 nan 0.000 0.505 60 A N 7.080 129.451 122.820 -0.748 0.000 2.273 60 A HA 0.629 4.948 4.320 -0.000 0.000 0.315 60 A C -2.372 174.786 177.584 -0.710 0.000 1.256 60 A CA -1.613 49.915 52.037 -0.848 0.000 0.851 60 A CB 0.551 19.125 19.000 -0.710 0.000 1.172 60 A HN 0.540 nan 8.150 nan 0.000 0.508 61 P HA 0.458 nan 4.420 nan 0.000 0.278 61 P C -0.442 176.858 177.300 -0.001 0.000 1.258 61 P CA -0.315 62.606 63.100 -0.298 0.000 0.811 61 P CB 1.344 32.907 31.700 -0.229 0.000 1.063 62 L N 0.617 121.885 121.223 0.075 0.000 3.483 62 L HA 0.109 4.449 4.340 -0.000 0.000 0.327 62 L C 1.699 178.604 176.870 0.057 0.000 1.318 62 L CA 0.074 54.950 54.840 0.061 0.000 0.979 62 L CB 0.038 42.104 42.059 0.011 0.000 1.404 62 L HN 0.193 nan 8.230 nan 0.000 0.615 63 S N -0.220 115.528 115.700 0.080 0.000 2.428 63 S HA -0.181 4.289 4.470 -0.000 0.000 0.240 63 S C 1.511 176.144 174.600 0.055 0.000 1.036 63 S CA 1.832 60.079 58.200 0.079 0.000 1.009 63 S CB -0.107 63.154 63.200 0.101 0.000 0.803 63 S HN 0.486 nan 8.310 nan 0.000 0.486 64 S N -0.356 115.374 115.700 0.049 0.000 2.618 64 S HA 0.225 4.695 4.470 -0.000 0.000 0.242 64 S C 0.780 175.400 174.600 0.034 0.000 0.972 64 S CA -0.347 57.878 58.200 0.041 0.000 1.004 64 S CB -0.005 63.221 63.200 0.044 0.000 0.778 64 S HN 0.554 nan 8.310 nan 0.000 0.459 65 c N 1.667 120.282 118.600 0.026 0.000 2.964 65 c HA 0.216 4.786 4.570 -0.000 0.000 0.358 65 c C -0.428 173.666 174.090 0.006 0.000 1.289 65 c CA -0.233 56.109 56.329 0.020 0.000 1.856 65 c CB -0.499 42.017 42.510 0.010 0.000 2.488 65 c HN 0.472 nan 8.230 nan 0.000 0.604 66 P HA 0.102 nan 4.420 nan 0.000 0.255 66 P C 0.366 177.645 177.300 -0.034 0.000 1.248 66 P CA 1.059 64.124 63.100 -0.057 0.000 0.807 66 P CB 0.080 31.747 31.700 -0.055 0.000 1.150 67 S N 0.130 115.831 115.700 0.002 0.000 2.624 67 S HA 0.182 4.652 4.470 -0.000 0.000 0.246 67 S C 0.135 174.753 174.600 0.029 0.000 1.072 67 S CA -0.440 57.769 58.200 0.014 0.000 1.045 67 S CB -0.113 63.096 63.200 0.015 0.000 0.851 67 S HN 0.362 nan 8.310 nan 0.000 0.480 68 Q N -1.030 118.797 119.800 0.046 0.000 2.574 68 Q HA 0.730 5.069 4.340 -0.000 0.000 0.265 68 Q C -0.588 175.455 176.000 0.071 0.000 0.975 68 Q CA -0.963 54.870 55.803 0.050 0.000 0.923 68 Q CB 1.067 29.827 28.738 0.037 0.000 1.518 68 Q HN 0.050 nan 8.270 nan 0.000 0.401 69 A N 1.703 124.557 122.820 0.056 0.000 1.971 69 A HA 0.289 4.609 4.320 -0.000 0.000 0.200 69 A C 1.094 178.690 177.584 0.020 0.000 1.658 69 A CA 0.150 52.215 52.037 0.046 0.000 0.962 69 A CB 0.037 19.062 19.000 0.042 0.000 1.053 69 A HN 0.646 nan 8.150 nan 0.000 0.533 70 L N -0.571 120.660 121.223 0.013 0.000 2.554 70 L HA 0.302 4.642 4.340 -0.000 0.000 0.225 70 L C 0.999 177.870 176.870 0.002 0.000 1.104 70 L CA 1.040 55.881 54.840 0.003 0.000 0.866 70 L CB 0.220 42.279 42.059 -0.001 0.000 1.047 70 L HN 0.464 nan 8.230 nan 0.000 0.468 71 Q N 0.788 120.593 119.800 0.008 0.000 2.401 71 Q HA 0.538 4.877 4.340 -0.000 0.000 0.260 71 Q C -0.501 175.507 176.000 0.013 0.000 1.034 71 Q CA -0.487 55.319 55.803 0.005 0.000 0.737 71 Q CB 0.789 29.531 28.738 0.006 0.000 1.227 71 Q HN 0.389 nan 8.270 nan 0.000 0.488 72 L N -1.423 119.806 121.223 0.010 0.000 3.333 72 L HA 0.682 5.022 4.340 -0.000 0.000 0.299 72 L C 1.725 178.604 176.870 0.015 0.000 1.256 72 L CA 0.427 55.280 54.840 0.022 0.000 1.037 72 L CB -0.199 41.883 42.059 0.037 0.000 1.423 72 L HN 0.449 nan 8.230 nan 0.000 0.605 73 A N 1.259 124.076 122.820 -0.004 0.000 1.917 73 A HA -0.006 4.314 4.320 -0.000 0.000 0.219 73 A C 2.265 179.851 177.584 0.003 0.000 1.182 73 A CA 2.123 54.149 52.037 -0.019 0.000 0.633 73 A CB -1.147 17.834 19.000 -0.033 0.000 0.819 73 A HN 0.528 nan 8.150 nan 0.000 0.448 74 G N -1.392 107.418 108.800 0.016 0.000 2.402 74 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.216 74 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.216 74 G C 1.753 176.681 174.900 0.046 0.000 1.162 74 G CA 1.193 46.312 45.100 0.031 0.000 0.777 74 G HN 0.600 nan 8.290 nan 0.000 0.539 75 c N 0.284 118.912 118.600 0.046 0.000 2.436 75 c HA 0.100 4.670 4.570 -0.000 0.000 0.277 75 c C 2.893 177.027 174.090 0.074 0.000 1.241 75 c CA 0.853 57.215 56.329 0.056 0.000 1.721 75 c CB -1.097 41.444 42.510 0.053 0.000 2.043 75 c HN 0.401 nan 8.230 nan 0.000 0.472 76 L N 0.533 121.803 121.223 0.079 0.000 2.046 76 L HA -0.124 4.216 4.340 -0.000 0.000 0.208 76 L C 2.917 179.864 176.870 0.128 0.000 1.077 76 L CA 1.954 56.859 54.840 0.109 0.000 0.747 76 L CB -1.051 41.063 42.059 0.092 0.000 0.896 76 L HN 0.474 nan 8.230 nan 0.000 0.432 77 S N -0.569 115.189 115.700 0.096 0.000 2.374 77 S HA -0.267 4.203 4.470 -0.000 0.000 0.227 77 S C 1.947 176.651 174.600 0.173 0.000 1.037 77 S CA 1.620 59.897 58.200 0.128 0.000 1.024 77 S CB -0.048 63.200 63.200 0.079 0.000 0.861 77 S HN 0.456 nan 8.310 nan 0.000 0.456 78 Q N 0.001 119.878 119.800 0.129 0.000 2.083 78 Q HA 0.021 4.361 4.340 -0.000 0.000 0.198 78 Q C 2.370 178.480 176.000 0.184 0.000 0.969 78 Q CA 1.077 56.955 55.803 0.124 0.000 0.838 78 Q CB -0.323 28.470 28.738 0.092 0.000 0.900 78 Q HN 0.507 nan 8.270 nan 0.000 0.436 79 L N 0.621 121.952 121.223 0.180 0.000 2.013 79 L HA -0.280 4.059 4.340 -0.000 0.000 0.212 79 L C 2.794 179.784 176.870 0.201 0.000 1.073 79 L CA 1.534 56.499 54.840 0.207 0.000 0.753 79 L CB -0.495 41.615 42.059 0.085 0.000 0.890 79 L HN 0.452 nan 8.230 nan 0.000 0.432 80 H N -0.816 118.315 119.070 0.101 0.000 2.321 80 H HA -0.152 4.404 4.556 -0.000 0.000 0.300 80 H C 2.255 177.645 175.328 0.103 0.000 1.087 80 H CA 1.908 58.012 56.048 0.092 0.000 1.319 80 H CB 0.174 30.030 29.762 0.157 0.000 1.379 80 H HN 0.292 nan 8.280 nan 0.000 0.501 81 S N -0.166 115.592 115.700 0.097 0.000 2.374 81 S HA -0.150 4.320 4.470 -0.000 0.000 0.227 81 S C 2.302 176.831 174.600 -0.118 0.000 1.037 81 S CA 1.009 59.226 58.200 0.027 0.000 1.024 81 S CB -0.709 62.528 63.200 0.061 0.000 0.861 81 S HN 0.708 nan 8.310 nan 0.000 0.456 82 G N 1.587 110.303 108.800 -0.139 0.000 2.433 82 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.216 82 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.216 82 G C 1.326 175.957 174.900 -0.448 0.000 1.186 82 G CA 0.664 45.480 45.100 -0.474 0.000 0.779 82 G HN 0.447 nan 8.290 nan 0.000 0.543 83 L N -0.705 120.414 121.223 -0.173 0.000 2.131 83 L HA -0.011 4.329 4.340 -0.000 0.000 0.210 83 L C 2.552 179.364 176.870 -0.096 0.000 1.092 83 L CA 0.705 55.510 54.840 -0.058 0.000 0.759 83 L CB -0.355 41.661 42.059 -0.072 0.000 0.903 83 L HN 0.210 nan 8.230 nan 0.000 0.435 84 F N 0.322 120.038 119.950 -0.389 0.000 2.186 84 F HA -0.207 4.320 4.527 -0.000 0.000 0.299 84 F C 2.110 177.745 175.800 -0.275 0.000 1.090 84 F CA 1.264 59.039 58.000 -0.374 0.000 1.307 84 F CB -0.165 38.513 39.000 -0.536 0.000 1.019 84 F HN -0.058 nan 8.300 nan 0.000 0.489 85 L N -0.515 120.434 121.223 -0.455 0.000 2.027 85 L HA -0.189 4.151 4.340 -0.000 0.000 0.206 85 L C 2.017 178.585 176.870 -0.505 0.000 1.074 85 L CA 1.911 56.410 54.840 -0.569 0.000 0.745 85 L CB -1.329 40.339 42.059 -0.652 0.000 0.898 85 L HN 0.138 nan 8.230 nan 0.000 0.433 86 Y N -0.265 119.863 120.300 -0.286 0.000 2.421 86 Y HA -0.173 4.377 4.550 -0.000 0.000 0.292 86 Y C 2.733 178.531 175.900 -0.170 0.000 1.136 86 Y CA 1.412 59.391 58.100 -0.202 0.000 1.255 86 Y CB -0.624 37.722 38.460 -0.190 0.000 0.991 86 Y HN 0.435 nan 8.280 nan 0.000 0.552 87 Q N 0.003 119.748 119.800 -0.092 0.000 2.119 87 Q HA -0.120 4.220 4.340 -0.000 0.000 0.201 87 Q C 2.390 178.295 176.000 -0.159 0.000 0.972 87 Q CA 1.504 57.248 55.803 -0.098 0.000 0.847 87 Q CB -0.399 28.269 28.738 -0.116 0.000 0.903 87 Q HN 0.530 nan 8.270 nan 0.000 0.433 88 G N 0.968 109.597 108.800 -0.285 0.000 2.394 88 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.214 88 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.214 88 G C 1.434 176.270 174.900 -0.106 0.000 1.176 88 G CA 0.433 45.387 45.100 -0.245 0.000 0.786 88 G HN 0.281 nan 8.290 nan 0.000 0.533 89 L N 0.104 121.280 121.223 -0.077 0.000 2.012 89 L HA -0.063 4.277 4.340 -0.000 0.000 0.210 89 L C 2.897 179.785 176.870 0.030 0.000 1.073 89 L CA 0.769 55.638 54.840 0.047 0.000 0.748 89 L CB -0.480 41.628 42.059 0.081 0.000 0.891 89 L HN 0.183 nan 8.230 nan 0.000 0.431 90 L N -0.902 120.316 121.223 -0.009 0.000 2.131 90 L HA -0.226 4.113 4.340 -0.000 0.000 0.210 90 L C 2.645 179.488 176.870 -0.046 0.000 1.092 90 L CA 1.141 55.955 54.840 -0.044 0.000 0.759 90 L CB -0.499 41.545 42.059 -0.024 0.000 0.903 90 L HN 0.358 nan 8.230 nan 0.000 0.435 91 Q N -0.275 119.506 119.800 -0.031 0.000 2.123 91 Q HA -0.119 4.221 4.340 -0.000 0.000 0.199 91 Q C 2.466 178.467 176.000 0.003 0.000 0.966 91 Q CA 1.299 57.089 55.803 -0.023 0.000 0.845 91 Q CB -0.157 28.560 28.738 -0.034 0.000 0.907 91 Q HN 0.561 nan 8.270 nan 0.000 0.439 92 A N 0.781 123.630 122.820 0.049 0.000 2.070 92 A HA -0.119 4.201 4.320 -0.000 0.000 0.220 92 A C 1.831 179.507 177.584 0.153 0.000 1.159 92 A CA 0.854 52.986 52.037 0.158 0.000 0.656 92 A CB -0.500 18.697 19.000 0.328 0.000 0.800 92 A HN 0.305 nan 8.150 nan 0.000 0.453 93 L N -0.630 120.552 121.223 -0.069 0.000 2.622 93 L HA -0.043 4.297 4.340 -0.000 0.000 0.233 93 L C 0.225 177.032 176.870 -0.106 0.000 1.156 93 L CA 0.282 54.968 54.840 -0.256 0.000 0.866 93 L CB -0.746 41.095 42.059 -0.362 0.000 0.980 93 L HN 0.450 nan 8.230 nan 0.000 0.448 94 E N 0.216 120.398 120.200 -0.031 0.000 2.202 94 E HA -0.299 4.050 4.350 -0.000 0.000 0.214 94 E C 1.311 177.895 176.600 -0.027 0.000 1.303 94 E CA 0.326 56.717 56.400 -0.014 0.000 0.714 94 E CB -1.429 28.277 29.700 0.010 0.000 1.130 94 E HN 0.668 nan 8.360 nan 0.000 0.356 95 G N -0.745 108.030 108.800 -0.041 0.000 2.189 95 G HA2 -0.438 3.522 3.960 -0.000 0.000 0.267 95 G HA3 -0.438 3.522 3.960 -0.000 0.000 0.267 95 G C 1.012 175.891 174.900 -0.034 0.000 0.975 95 G CA 0.399 45.479 45.100 -0.033 0.000 0.644 95 G HN 0.564 nan 8.290 nan 0.000 0.537 96 I N -1.634 118.902 120.570 -0.057 0.000 4.608 96 I HA -0.368 3.801 4.170 -0.000 0.000 0.051 96 I C 0.970 177.084 176.117 -0.005 0.000 0.619 96 I CA 2.706 63.973 61.300 -0.054 0.000 0.844 96 I CB -1.650 36.328 38.000 -0.038 0.000 0.772 96 I HN 1.843 nan 8.210 nan 0.000 0.161 97 S N -1.454 114.264 115.700 0.030 0.000 2.615 97 S HA 0.480 4.950 4.470 -0.000 0.000 0.268 97 S C -2.549 172.077 174.600 0.044 0.000 1.146 97 S CA -0.609 57.623 58.200 0.054 0.000 0.818 97 S CB 2.069 65.344 63.200 0.126 0.000 1.111 97 S HN -0.090 nan 8.310 nan 0.000 0.465 98 P HA -0.101 nan 4.420 nan 0.000 0.216 98 P C 1.235 178.545 177.300 0.017 0.000 1.150 98 P CA 1.399 64.514 63.100 0.024 0.000 0.843 98 P CB 0.057 31.771 31.700 0.024 0.000 0.787 99 E N -1.119 119.096 120.200 0.025 0.000 2.150 99 E HA -0.107 4.243 4.350 -0.000 0.000 0.193 99 E C 1.727 178.314 176.600 -0.022 0.000 0.985 99 E CA 1.080 57.475 56.400 -0.008 0.000 0.814 99 E CB -0.493 29.188 29.700 -0.032 0.000 0.752 99 E HN 0.296 nan 8.360 nan 0.000 0.466 100 L N -0.216 121.008 121.223 0.002 0.000 2.554 100 L HA 0.156 4.496 4.340 -0.000 0.000 0.225 100 L C 2.183 179.047 176.870 -0.011 0.000 1.104 100 L CA 0.556 55.390 54.840 -0.009 0.000 0.866 100 L CB -0.216 41.852 42.059 0.016 0.000 1.047 100 L HN 0.076 nan 8.230 nan 0.000 0.468 101 G N 1.073 109.870 108.800 -0.004 0.000 2.574 101 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.220 101 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.220 101 G C -0.645 174.248 174.900 -0.012 0.000 1.173 101 G CA 1.068 46.163 45.100 -0.008 0.000 0.772 101 G HN 0.290 nan 8.290 nan 0.000 0.585 102 P HA -0.025 nan 4.420 nan 0.000 0.214 102 P C 2.162 179.452 177.300 -0.016 0.000 1.162 102 P CA 1.962 65.055 63.100 -0.013 0.000 0.879 102 P CB -0.302 31.389 31.700 -0.014 0.000 0.786 103 T N 0.015 114.555 114.554 -0.023 0.000 2.720 103 T HA -0.162 4.188 4.350 -0.000 0.000 0.268 103 T C 1.686 176.371 174.700 -0.025 0.000 1.037 103 T CA 1.132 63.216 62.100 -0.026 0.000 1.144 103 T CB -0.900 67.947 68.868 -0.035 0.000 0.864 103 T HN -0.008 nan 8.240 nan 0.000 0.444 104 L N 1.314 122.521 121.223 -0.026 0.000 2.109 104 L HA 0.055 4.395 4.340 -0.000 0.000 0.207 104 L C 1.994 178.852 176.870 -0.020 0.000 1.086 104 L CA 1.727 56.549 54.840 -0.029 0.000 0.760 104 L CB -0.663 41.372 42.059 -0.039 0.000 0.910 104 L HN 0.096 nan 8.230 nan 0.000 0.437 105 D N -1.519 118.873 120.400 -0.014 0.000 2.144 105 D HA -0.191 4.449 4.640 -0.000 0.000 0.199 105 D C 1.899 178.199 176.300 -0.000 0.000 0.984 105 D CA 1.673 55.669 54.000 -0.006 0.000 0.834 105 D CB 0.102 40.900 40.800 -0.004 0.000 0.955 105 D HN 0.357 nan 8.370 nan 0.000 0.465 106 T N 0.231 114.783 114.554 -0.003 0.000 2.674 106 T HA -0.160 4.190 4.350 -0.000 0.000 0.265 106 T C 1.762 176.465 174.700 0.006 0.000 1.039 106 T CA 1.107 63.208 62.100 0.001 0.000 1.150 106 T CB -0.463 68.402 68.868 -0.006 0.000 0.864 106 T HN 0.107 nan 8.240 nan 0.000 0.427 107 L N 1.730 122.952 121.223 -0.001 0.000 2.042 107 L HA -0.154 4.186 4.340 -0.000 0.000 0.210 107 L C 2.496 179.378 176.870 0.020 0.000 1.076 107 L CA 2.074 56.917 54.840 0.005 0.000 0.749 107 L CB -0.952 41.100 42.059 -0.011 0.000 0.893 107 L HN 0.309 nan 8.230 nan 0.000 0.432 108 Q N -0.869 118.938 119.800 0.013 0.000 2.172 108 Q HA -0.131 4.209 4.340 -0.000 0.000 0.200 108 Q C 2.008 178.031 176.000 0.038 0.000 0.964 108 Q CA 1.838 57.653 55.803 0.021 0.000 0.855 108 Q CB -0.640 28.099 28.738 0.003 0.000 0.918 108 Q HN 0.589 nan 8.270 nan 0.000 0.444 109 L N 0.373 121.618 121.223 0.036 0.000 2.044 109 L HA -0.133 4.207 4.340 -0.000 0.000 0.205 109 L C 1.984 178.897 176.870 0.071 0.000 1.075 109 L CA 1.413 56.283 54.840 0.049 0.000 0.747 109 L CB -0.477 41.604 42.059 0.037 0.000 0.903 109 L HN 0.307 nan 8.230 nan 0.000 0.435 110 D N -0.346 120.092 120.400 0.064 0.000 2.149 110 D HA -0.164 4.475 4.640 -0.000 0.000 0.198 110 D C 2.225 178.613 176.300 0.147 0.000 0.990 110 D CA 1.298 55.348 54.000 0.083 0.000 0.839 110 D CB 0.093 40.923 40.800 0.050 0.000 0.948 110 D HN 0.159 nan 8.370 nan 0.000 0.460 111 V N 1.418 121.416 119.914 0.140 0.000 2.453 111 V HA -0.165 3.955 4.120 -0.000 0.000 0.247 111 V C 2.550 178.753 176.094 0.181 0.000 1.048 111 V CA 1.504 63.916 62.300 0.187 0.000 1.049 111 V CB -0.579 31.322 31.823 0.129 0.000 0.672 111 V HN 0.142 nan 8.190 nan 0.000 0.457 112 A N 0.402 123.302 122.820 0.133 0.000 1.858 112 A HA -0.258 4.062 4.320 -0.000 0.000 0.216 112 A C 1.942 179.630 177.584 0.174 0.000 1.190 112 A CA 2.216 54.333 52.037 0.132 0.000 0.617 112 A CB -0.713 18.345 19.000 0.097 0.000 0.827 112 A HN 0.529 nan 8.150 nan 0.000 0.443 113 D N -1.144 119.362 120.400 0.177 0.000 2.144 113 D HA -0.107 4.533 4.640 -0.000 0.000 0.199 113 D C 1.539 178.022 176.300 0.305 0.000 0.984 113 D CA 0.896 55.016 54.000 0.200 0.000 0.834 113 D CB -0.384 40.508 40.800 0.153 0.000 0.955 113 D HN 0.388 nan 8.370 nan 0.000 0.465 114 F N 1.729 121.752 119.950 0.121 0.000 2.134 114 F HA -0.029 4.498 4.527 -0.000 0.000 0.299 114 F C 2.140 178.057 175.800 0.195 0.000 1.097 114 F CA 0.968 59.051 58.000 0.139 0.000 1.264 114 F CB -0.763 38.309 39.000 0.120 0.000 1.001 114 F HN -0.047 nan 8.300 nan 0.000 0.479 115 A N -0.490 122.448 122.820 0.197 0.000 1.898 115 A HA -0.155 4.165 4.320 -0.000 0.000 0.216 115 A C 2.227 180.005 177.584 0.324 0.000 1.181 115 A CA 2.204 54.315 52.037 0.125 0.000 0.620 115 A CB -1.358 17.677 19.000 0.058 0.000 0.819 115 A HN 0.405 nan 8.150 nan 0.000 0.442 116 T N -0.406 114.317 114.554 0.283 0.000 2.708 116 T HA -0.132 4.218 4.350 -0.000 0.000 0.266 116 T C 2.029 176.919 174.700 0.317 0.000 1.037 116 T CA 1.917 64.184 62.100 0.278 0.000 1.146 116 T CB -0.623 68.365 68.868 0.200 0.000 0.865 116 T HN 0.509 nan 8.240 nan 0.000 0.435 117 T N 2.128 116.875 114.554 0.321 0.000 2.665 117 T HA -0.047 4.303 4.350 -0.000 0.000 0.268 117 T C 1.924 176.854 174.700 0.384 0.000 1.035 117 T CA 1.044 63.349 62.100 0.341 0.000 1.151 117 T CB -0.441 68.667 68.868 0.399 0.000 0.862 117 T HN 0.327 nan 8.240 nan 0.000 0.438 118 I N -0.349 120.469 120.570 0.413 0.000 2.315 118 I HA -0.148 4.022 4.170 -0.000 0.000 0.248 118 I C 2.413 178.676 176.117 0.243 0.000 1.117 118 I CA 1.100 62.633 61.300 0.388 0.000 1.404 118 I CB -0.378 37.798 38.000 0.293 0.000 1.071 118 I HN 0.501 nan 8.210 nan 0.000 0.419 119 W N 2.343 123.674 121.300 0.052 0.000 2.353 119 W HA -0.237 4.423 4.660 -0.000 0.000 0.319 119 W C 2.414 178.879 176.519 -0.090 0.000 1.207 119 W CA 1.469 58.735 57.345 -0.132 0.000 1.291 119 W CB -0.274 29.065 29.460 -0.202 0.000 1.159 119 W HN 0.211 nan 8.180 nan 0.000 0.478 120 Q N -0.018 119.836 119.800 0.090 0.000 2.181 120 Q HA -0.311 4.029 4.340 -0.000 0.000 0.205 120 Q C 2.027 177.942 176.000 -0.142 0.000 0.980 120 Q CA 1.885 57.671 55.803 -0.028 0.000 0.862 120 Q CB -0.391 28.396 28.738 0.082 0.000 0.905 120 Q HN 0.283 nan 8.270 nan 0.000 0.429 121 Q N 0.721 120.431 119.800 -0.150 0.000 2.046 121 Q HA -0.073 4.267 4.340 -0.000 0.000 0.200 121 Q C 1.920 177.697 176.000 -0.371 0.000 0.975 121 Q CA 1.464 57.064 55.803 -0.338 0.000 0.836 121 Q CB -0.059 28.261 28.738 -0.697 0.000 0.896 121 Q HN 0.345 nan 8.270 nan 0.000 0.428 122 M N 0.050 119.432 119.600 -0.362 0.000 2.106 122 M HA -0.221 4.259 4.480 -0.000 0.000 0.259 122 M C 1.904 177.948 176.300 -0.427 0.000 1.068 122 M CA 1.835 56.896 55.300 -0.397 0.000 1.100 122 M CB -0.393 31.921 32.600 -0.476 0.000 1.351 122 M HN 0.297 nan 8.290 nan 0.000 0.404 123 E N 0.051 119.954 120.200 -0.495 0.000 2.031 123 E HA -0.248 4.102 4.350 -0.000 0.000 0.193 123 E C 1.896 178.345 176.600 -0.251 0.000 0.994 123 E CA 1.336 57.498 56.400 -0.396 0.000 0.800 123 E CB -0.353 29.127 29.700 -0.368 0.000 0.752 123 E HN 0.554 nan 8.360 nan 0.000 0.447 124 E N 0.940 121.009 120.200 -0.218 0.000 2.114 124 E HA -0.213 4.137 4.350 -0.000 0.000 0.199 124 E C 2.004 178.507 176.600 -0.161 0.000 1.008 124 E CA 1.002 57.304 56.400 -0.164 0.000 0.810 124 E CB -0.031 29.577 29.700 -0.153 0.000 0.739 124 E HN 0.204 nan 8.360 nan 0.000 0.456 125 L N -0.588 120.518 121.223 -0.196 0.000 2.554 125 L HA 0.147 4.487 4.340 -0.000 0.000 0.226 125 L C 1.059 177.840 176.870 -0.149 0.000 1.137 125 L CA 0.329 55.069 54.840 -0.166 0.000 0.863 125 L CB 0.112 42.058 42.059 -0.188 0.000 0.985 125 L HN 0.360 nan 8.230 nan 0.000 0.451 126 G N 0.467 109.165 108.800 -0.170 0.000 2.401 126 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.283 126 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.283 126 G C 0.320 175.123 174.900 -0.162 0.000 1.117 126 G CA 0.293 45.301 45.100 -0.153 0.000 1.051 126 G HN 0.298 nan 8.290 nan 0.000 0.510 127 M N -0.571 118.898 119.600 -0.219 0.000 2.260 127 M HA 0.335 4.815 4.480 -0.000 0.000 0.295 127 M C 1.560 177.694 176.300 -0.276 0.000 1.042 127 M CA 0.496 55.671 55.300 -0.209 0.000 1.116 127 M CB 0.599 33.080 32.600 -0.199 0.000 1.796 127 M HN 0.836 nan 8.290 nan 0.000 0.617 128 A N 4.754 127.313 122.820 -0.434 0.000 2.532 128 A HA 0.186 4.506 4.320 -0.000 0.000 0.269 128 A C -1.913 175.471 177.584 -0.332 0.000 1.079 128 A CA -0.573 51.069 52.037 -0.660 0.000 0.800 128 A CB -1.226 17.220 19.000 -0.924 0.000 1.000 128 A HN 0.213 nan 8.150 nan 0.000 0.522 129 P HA 0.164 nan 4.420 nan 0.000 0.269 129 P C 0.867 178.205 177.300 0.063 0.000 1.209 129 P CA 0.427 63.517 63.100 -0.017 0.000 0.776 129 P CB 0.941 32.671 31.700 0.050 0.000 0.876 130 A N 2.253 125.097 122.820 0.040 0.000 1.972 130 A HA 0.034 4.354 4.320 -0.000 0.000 0.219 130 A C 1.619 179.252 177.584 0.080 0.000 1.169 130 A CA 1.564 53.633 52.037 0.053 0.000 0.635 130 A CB -1.314 17.701 19.000 0.025 0.000 0.810 130 A HN 0.670 nan 8.150 nan 0.000 0.446 131 L N 0.875 122.145 121.223 0.079 0.000 2.342 131 L HA 0.464 4.804 4.340 -0.000 0.000 0.285 131 L C 0.326 177.244 176.870 0.079 0.000 1.095 131 L CA -0.456 54.422 54.840 0.064 0.000 0.843 131 L CB -0.935 41.152 42.059 0.047 0.000 1.201 131 L HN 0.567 nan 8.230 nan 0.000 0.445 132 Q N 4.595 124.397 119.800 0.003 0.000 2.332 132 Q HA 0.292 4.631 4.340 -0.000 0.000 0.263 132 Q C -1.849 174.060 176.000 -0.152 0.000 0.979 132 Q CA -1.559 54.134 55.803 -0.184 0.000 0.885 132 Q CB 1.056 29.622 28.738 -0.287 0.000 1.218 132 Q HN 0.764 nan 8.270 nan 0.000 0.405 133 P HA -0.083 nan 4.420 nan 0.000 0.253 133 P C -0.408 176.915 177.300 0.040 0.000 1.170 133 P CA 0.192 63.258 63.100 -0.057 0.000 0.806 133 P CB -0.196 31.460 31.700 -0.072 0.000 0.775 134 T N 0.819 115.408 114.554 0.058 0.000 2.759 134 T HA 0.003 4.353 4.350 -0.000 0.000 0.273 134 T C 0.546 175.323 174.700 0.129 0.000 0.938 134 T CA -0.580 61.563 62.100 0.071 0.000 1.197 134 T CB -0.223 68.670 68.868 0.043 0.000 0.887 134 T HN 0.365 nan 8.240 nan 0.000 0.540 135 Q N 3.442 123.369 119.800 0.212 0.000 2.859 135 Q HA 0.153 4.493 4.340 -0.000 0.000 0.364 135 Q C 0.893 176.892 176.000 -0.003 0.000 1.067 135 Q CA 0.963 56.852 55.803 0.144 0.000 1.162 135 Q CB -0.369 28.395 28.738 0.042 0.000 1.023 135 Q HN 0.936 nan 8.270 nan 0.000 0.415 136 G N 3.237 111.992 108.800 -0.075 0.000 2.771 136 G HA2 0.320 4.280 3.960 -0.000 0.000 0.242 136 G HA3 0.320 4.280 3.960 -0.000 0.000 0.242 136 G C -0.579 174.271 174.900 -0.083 0.000 1.233 136 G CA -0.177 44.873 45.100 -0.083 0.000 0.858 136 G HN 1.034 nan 8.290 nan 0.000 0.591 137 A N 1.747 124.532 122.820 -0.058 0.000 2.484 137 A HA 0.472 4.792 4.320 -0.000 0.000 0.268 137 A C 0.559 178.094 177.584 -0.083 0.000 1.114 137 A CA -0.086 51.917 52.037 -0.057 0.000 0.780 137 A CB -0.037 18.942 19.000 -0.036 0.000 1.061 137 A HN 0.477 nan 8.150 nan 0.000 0.505 138 M N 3.536 123.082 119.600 -0.090 0.000 2.144 138 M HA 0.293 4.773 4.480 -0.000 0.000 0.356 138 M C -1.993 174.213 176.300 -0.157 0.000 1.217 138 M CA -2.391 52.846 55.300 -0.105 0.000 1.087 138 M CB 0.149 32.701 32.600 -0.081 0.000 1.609 138 M HN 0.398 nan 8.290 nan 0.000 0.467 139 P HA 0.146 nan 4.420 nan 0.000 0.270 139 P C 0.173 177.100 177.300 -0.621 0.000 1.227 139 P CA -0.018 62.767 63.100 -0.526 0.000 0.788 139 P CB 0.658 31.850 31.700 -0.846 0.000 0.926 140 A N 1.517 123.958 122.820 -0.631 0.000 1.844 140 A HA 0.115 4.434 4.320 -0.000 0.000 0.212 140 A C 0.167 177.591 177.584 -0.267 0.000 1.221 140 A CA 0.419 52.234 52.037 -0.369 0.000 0.607 140 A CB -1.117 17.758 19.000 -0.209 0.000 0.878 140 A HN 0.542 nan 8.150 nan 0.000 0.451 141 F N -1.782 118.148 119.950 -0.033 0.000 2.688 141 F HA -0.200 4.327 4.527 -0.000 0.000 0.276 141 F C 1.341 177.123 175.800 -0.029 0.000 1.034 141 F CA 0.055 58.029 58.000 -0.043 0.000 0.991 141 F CB -1.882 37.084 39.000 -0.057 0.000 1.119 141 F HN 0.306 nan 8.300 nan 0.000 0.837 142 A N -0.357 122.525 122.820 0.104 0.000 2.119 142 A HA 0.324 4.644 4.320 -0.000 0.000 0.216 142 A C 1.315 178.939 177.584 0.068 0.000 1.152 142 A CA 1.160 53.237 52.037 0.066 0.000 0.708 142 A CB 0.026 19.047 19.000 0.034 0.000 0.805 142 A HN 0.877 nan 8.150 nan 0.000 0.460 143 S N -3.396 112.355 115.700 0.084 0.000 2.704 143 S HA 0.698 5.168 4.470 -0.000 0.000 0.296 143 S C 1.018 175.648 174.600 0.051 0.000 1.138 143 S CA -0.010 58.233 58.200 0.071 0.000 0.875 143 S CB 1.239 64.499 63.200 0.101 0.000 1.151 143 S HN 0.820 nan 8.310 nan 0.000 0.500 144 A N 0.763 123.604 122.820 0.036 0.000 1.865 144 A HA 0.024 4.344 4.320 -0.000 0.000 0.217 144 A C 1.889 179.450 177.584 -0.038 0.000 1.191 144 A CA 1.910 53.937 52.037 -0.018 0.000 0.623 144 A CB -1.359 17.625 19.000 -0.028 0.000 0.826 144 A HN 1.005 nan 8.150 nan 0.000 0.444 145 F N 0.799 120.693 119.950 -0.092 0.000 2.134 145 F HA -0.208 4.319 4.527 -0.000 0.000 0.299 145 F C 2.505 178.278 175.800 -0.045 0.000 1.097 145 F CA 2.202 60.148 58.000 -0.091 0.000 1.264 145 F CB -0.523 38.443 39.000 -0.058 0.000 1.001 145 F HN 0.344 nan 8.300 nan 0.000 0.479 146 Q N -0.159 119.587 119.800 -0.091 0.000 2.135 146 Q HA -0.218 4.122 4.340 -0.000 0.000 0.204 146 Q C 2.352 178.270 176.000 -0.137 0.000 0.981 146 Q CA 1.815 57.563 55.803 -0.090 0.000 0.856 146 Q CB -0.263 28.549 28.738 0.124 0.000 0.902 146 Q HN 0.462 nan 8.270 nan 0.000 0.425 147 R N 0.270 120.680 120.500 -0.150 0.000 2.075 147 R HA -0.065 4.275 4.340 -0.000 0.000 0.232 147 R C 2.318 178.417 176.300 -0.336 0.000 1.126 147 R CA 1.129 57.062 56.100 -0.279 0.000 0.963 147 R CB -0.079 30.119 30.300 -0.171 0.000 0.858 147 R HN 0.190 nan 8.270 nan 0.000 0.435 148 R N 0.191 120.497 120.500 -0.324 0.000 2.075 148 R HA -0.028 4.312 4.340 -0.000 0.000 0.232 148 R C 2.313 178.418 176.300 -0.326 0.000 1.126 148 R CA 1.353 57.276 56.100 -0.296 0.000 0.963 148 R CB -0.318 29.764 30.300 -0.364 0.000 0.858 148 R HN 0.178 nan 8.270 nan 0.000 0.435 149 A N 1.041 123.543 122.820 -0.531 0.000 1.872 149 A HA -0.011 4.309 4.320 -0.000 0.000 0.214 149 A C 2.466 179.883 177.584 -0.277 0.000 1.187 149 A CA 1.461 53.231 52.037 -0.445 0.000 0.614 149 A CB -1.242 17.354 19.000 -0.673 0.000 0.826 149 A HN 0.426 nan 8.150 nan 0.000 0.442 150 G N -0.313 108.316 108.800 -0.285 0.000 2.505 150 G HA2 -0.108 3.852 3.960 -0.000 0.000 0.220 150 G HA3 -0.108 3.852 3.960 -0.000 0.000 0.220 150 G C 1.546 176.249 174.900 -0.327 0.000 1.145 150 G CA 1.476 46.415 45.100 -0.269 0.000 0.761 150 G HN 0.748 nan 8.290 nan 0.000 0.571 151 G N 0.269 108.864 108.800 -0.341 0.000 2.446 151 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.217 151 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.217 151 G C 1.789 176.592 174.900 -0.163 0.000 1.168 151 G CA 1.249 46.204 45.100 -0.241 0.000 0.771 151 G HN 0.344 nan 8.290 nan 0.000 0.551 152 V N 0.791 120.622 119.914 -0.138 0.000 2.407 152 V HA -0.123 3.997 4.120 -0.000 0.000 0.248 152 V C 2.898 178.928 176.094 -0.106 0.000 1.055 152 V CA 1.417 63.661 62.300 -0.092 0.000 1.049 152 V CB -0.348 31.439 31.823 -0.060 0.000 0.662 152 V HN 0.333 nan 8.190 nan 0.000 0.455 153 L N -0.785 120.348 121.223 -0.150 0.000 2.023 153 L HA -0.113 4.227 4.340 -0.000 0.000 0.205 153 L C 2.493 179.160 176.870 -0.338 0.000 1.073 153 L CA 1.148 55.847 54.840 -0.234 0.000 0.745 153 L CB -0.612 41.304 42.059 -0.237 0.000 0.900 153 L HN 0.166 nan 8.230 nan 0.000 0.435 154 V N 0.309 120.083 119.914 -0.233 0.000 2.332 154 V HA -0.337 3.783 4.120 -0.000 0.000 0.248 154 V C 2.760 178.783 176.094 -0.118 0.000 1.055 154 V CA 1.923 64.147 62.300 -0.127 0.000 1.038 154 V CB -1.017 30.772 31.823 -0.057 0.000 0.651 154 V HN 0.505 nan 8.190 nan 0.000 0.450 155 A N -0.974 121.775 122.820 -0.118 0.000 1.933 155 A HA -0.238 4.081 4.320 -0.000 0.000 0.218 155 A C 2.538 180.077 177.584 -0.074 0.000 1.175 155 A CA 2.235 54.213 52.037 -0.099 0.000 0.628 155 A CB -0.727 18.225 19.000 -0.080 0.000 0.814 155 A HN 0.471 nan 8.150 nan 0.000 0.444 156 S N -1.457 114.214 115.700 -0.047 0.000 2.383 156 S HA -0.154 4.316 4.470 -0.000 0.000 0.227 156 S C 1.811 176.493 174.600 0.137 0.000 1.026 156 S CA 1.319 59.541 58.200 0.036 0.000 0.981 156 S CB -0.515 62.721 63.200 0.061 0.000 0.818 156 S HN 0.799 nan 8.310 nan 0.000 0.472 157 H N -0.476 118.576 119.070 -0.030 0.000 2.403 157 H HA 0.012 4.568 4.556 -0.000 0.000 0.298 157 H C 2.124 177.305 175.328 -0.245 0.000 1.059 157 H CA 1.113 57.157 56.048 -0.008 0.000 1.363 157 H CB -0.061 29.801 29.762 0.166 0.000 1.410 157 H HN 0.259 nan 8.280 nan 0.000 0.528 158 L N 1.344 122.321 121.223 -0.410 0.000 2.012 158 L HA -0.209 4.131 4.340 -0.000 0.000 0.210 158 L C 2.374 179.149 176.870 -0.159 0.000 1.073 158 L CA 1.583 56.026 54.840 -0.662 0.000 0.748 158 L CB -0.534 41.232 42.059 -0.489 0.000 0.891 158 L HN 0.106 nan 8.230 nan 0.000 0.431 159 Q N -0.582 119.175 119.800 -0.072 0.000 2.030 159 Q HA -0.184 4.156 4.340 -0.000 0.000 0.204 159 Q C 2.361 178.384 176.000 0.039 0.000 0.986 159 Q CA 2.408 58.207 55.803 -0.006 0.000 0.843 159 Q CB -0.455 28.280 28.738 -0.006 0.000 0.904 159 Q HN 0.607 nan 8.270 nan 0.000 0.420 160 S N -0.260 115.482 115.700 0.069 0.000 2.368 160 S HA -0.137 4.333 4.470 -0.000 0.000 0.225 160 S C 1.537 176.213 174.600 0.128 0.000 1.030 160 S CA 1.113 59.368 58.200 0.091 0.000 0.999 160 S CB -0.516 62.746 63.200 0.104 0.000 0.844 160 S HN 0.483 nan 8.310 nan 0.000 0.459 161 F N 2.307 122.251 119.950 -0.009 0.000 2.134 161 F HA -0.039 4.488 4.527 -0.000 0.000 0.299 161 F C 1.727 177.553 175.800 0.042 0.000 1.097 161 F CA 1.232 59.246 58.000 0.024 0.000 1.264 161 F CB -0.309 38.703 39.000 0.020 0.000 1.001 161 F HN 0.090 nan 8.300 nan 0.000 0.479 162 L N -0.292 120.986 121.223 0.092 0.000 2.217 162 L HA -0.110 4.230 4.340 -0.000 0.000 0.211 162 L C 2.233 179.118 176.870 0.026 0.000 1.107 162 L CA 0.997 55.859 54.840 0.036 0.000 0.783 162 L CB -0.686 41.445 42.059 0.121 0.000 0.919 162 L HN 0.168 nan 8.230 nan 0.000 0.442 163 E N -0.088 120.124 120.200 0.019 0.000 2.072 163 E HA -0.160 4.190 4.350 -0.000 0.000 0.191 163 E C 2.269 178.896 176.600 0.046 0.000 0.985 163 E CA 1.205 57.623 56.400 0.031 0.000 0.801 163 E CB 0.018 29.726 29.700 0.014 0.000 0.750 163 E HN 0.288 nan 8.360 nan 0.000 0.452 164 V N 0.948 120.851 119.914 -0.017 0.000 2.307 164 V HA -0.229 3.891 4.120 -0.000 0.000 0.245 164 V C 2.292 178.341 176.094 -0.074 0.000 1.045 164 V CA 1.745 64.019 62.300 -0.043 0.000 1.024 164 V CB -0.537 31.242 31.823 -0.074 0.000 0.651 164 V HN 0.172 nan 8.190 nan 0.000 0.449 165 S N -0.954 114.638 115.700 -0.179 0.000 2.365 165 S HA -0.287 4.183 4.470 -0.000 0.000 0.225 165 S C 1.876 176.464 174.600 -0.020 0.000 1.039 165 S CA 2.205 60.307 58.200 -0.163 0.000 1.033 165 S CB -0.556 62.496 63.200 -0.247 0.000 0.887 165 S HN 0.647 nan 8.310 nan 0.000 0.447 166 Y N 2.696 122.959 120.300 -0.061 0.000 2.114 166 Y HA -0.223 4.327 4.550 -0.000 0.000 0.282 166 Y C 2.414 178.304 175.900 -0.017 0.000 1.165 166 Y CA 1.648 59.730 58.100 -0.029 0.000 1.148 166 Y CB -0.117 38.326 38.460 -0.027 0.000 0.972 166 Y HN 0.041 nan 8.280 nan 0.000 0.504 167 R N -0.352 120.191 120.500 0.072 0.000 2.081 167 R HA -0.118 4.222 4.340 -0.000 0.000 0.235 167 R C 2.378 178.665 176.300 -0.021 0.000 1.131 167 R CA 1.385 57.497 56.100 0.019 0.000 0.960 167 R CB -1.493 28.830 30.300 0.039 0.000 0.856 167 R HN 0.337 nan 8.270 nan 0.000 0.436 168 V N 1.800 121.698 119.914 -0.027 0.000 2.255 168 V HA -0.231 3.889 4.120 -0.000 0.000 0.247 168 V C 2.550 178.651 176.094 0.013 0.000 1.051 168 V CA 1.735 64.034 62.300 -0.002 0.000 1.018 168 V CB -0.576 31.234 31.823 -0.021 0.000 0.641 168 V HN 0.168 nan 8.190 nan 0.000 0.445 169 L N -0.636 120.550 121.223 -0.061 0.000 2.017 169 L HA -0.203 4.137 4.340 -0.000 0.000 0.208 169 L C 2.737 179.520 176.870 -0.145 0.000 1.073 169 L CA 1.851 56.631 54.840 -0.099 0.000 0.745 169 L CB -0.662 41.312 42.059 -0.141 0.000 0.894 169 L HN 0.225 nan 8.230 nan 0.000 0.432 170 R N -0.767 119.588 120.500 -0.242 0.000 2.117 170 R HA -0.262 4.078 4.340 -0.000 0.000 0.243 170 R C 2.402 178.659 176.300 -0.071 0.000 1.143 170 R CA 1.951 57.915 56.100 -0.227 0.000 0.968 170 R CB -0.273 29.863 30.300 -0.273 0.000 0.863 170 R HN 0.424 nan 8.270 nan 0.000 0.444 171 H N 0.194 119.203 119.070 -0.103 0.000 2.299 171 H HA -0.040 4.516 4.556 -0.000 0.000 0.302 171 H C 1.913 177.214 175.328 -0.046 0.000 1.078 171 H CA 1.941 57.955 56.048 -0.057 0.000 1.323 171 H CB -0.332 29.406 29.762 -0.040 0.000 1.381 171 H HN 0.117 nan 8.280 nan 0.000 0.498 172 L N 0.092 121.235 121.223 -0.133 0.000 2.129 172 L HA -0.196 4.144 4.340 -0.000 0.000 0.212 172 L C 2.720 179.504 176.870 -0.143 0.000 1.087 172 L CA 1.031 55.775 54.840 -0.160 0.000 0.757 172 L CB -0.843 41.200 42.059 -0.026 0.000 0.896 172 L HN 0.480 nan 8.230 nan 0.000 0.434 173 A N -0.967 121.782 122.820 -0.118 0.000 2.125 173 A HA -0.183 4.137 4.320 -0.000 0.000 0.219 173 A C 1.410 178.936 177.584 -0.096 0.000 1.156 173 A CA 1.157 53.137 52.037 -0.096 0.000 0.671 173 A CB -0.261 18.679 19.000 -0.101 0.000 0.794 173 A HN 0.400 nan 8.150 nan 0.000 0.459 174 Q N 0.026 119.745 119.800 -0.136 0.000 2.932 174 Q HA 0.360 4.700 4.340 -0.000 0.000 0.248 174 Q C -2.764 173.137 176.000 -0.164 0.000 0.982 174 Q CA -1.905 53.828 55.803 -0.117 0.000 0.730 174 Q CB 1.653 30.343 28.738 -0.079 0.000 1.249 174 Q HN 0.423 nan 8.270 nan 0.000 0.476 175 P HA 0.000 nan 4.420 nan 0.000 0.216 175 P CA 0.000 63.019 63.100 -0.135 0.000 0.800 175 P CB 0.000 31.628 31.700 -0.120 0.000 0.726