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 2qmz_1_B DATA FIRST_RESID 1 DATA SEQUENCE AGKKVLIVYA HQEPKSFNGS LKNVAVDELS RQGCTVTVSD LYAMNFEPRA DATA SEQUENCE TDKDITGTLS NPEVFNYGVE THEAYKQRSL ASDITDEQKK VREADLVIFQ DATA SEQUENCE FPLYWFSVPA ILKGWMDRVL CQGFAFDIPG FYDSGLLQGK LALLSVTTGG DATA SEQUENCE TAEMYTKTGV NGDSRYFLWP LQHGTLHFCG FKVLAPQISF APEIASEEER DATA SEQUENCE KGMVAAWSQR LQTIWKEEPI PCTAHWHFGQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.487 177.584 -0.161 0.000 1.274 1 A CA 0.000 51.974 52.037 -0.105 0.000 0.836 1 A CB 0.000 18.945 19.000 -0.092 0.000 0.831 2 G N 1.081 109.787 108.800 -0.156 0.000 2.553 2 G HA2 0.598 4.556 3.960 -0.003 0.000 0.278 2 G HA3 0.598 4.556 3.960 -0.003 0.000 0.278 2 G C -0.450 174.285 174.900 -0.275 0.000 1.349 2 G CA -0.331 44.640 45.100 -0.215 0.000 1.037 2 G HN 0.648 nan 8.290 nan 0.000 0.508 3 K N -0.506 119.702 120.400 -0.321 0.000 2.482 3 K HA 0.425 4.743 4.320 -0.003 0.000 0.257 3 K C -0.777 175.773 176.600 -0.083 0.000 0.969 3 K CA -0.689 55.412 56.287 -0.311 0.000 0.842 3 K CB 2.549 34.552 32.500 -0.828 0.000 1.359 3 K HN 0.441 nan 8.250 nan 0.000 0.441 4 K N 1.049 121.460 120.400 0.019 0.000 2.221 4 K HA 0.578 4.896 4.320 -0.003 0.000 0.258 4 K C -0.754 175.943 176.600 0.161 0.000 0.944 4 K CA -0.860 55.473 56.287 0.078 0.000 0.823 4 K CB 1.932 34.471 32.500 0.065 0.000 1.113 4 K HN 0.171 nan 8.250 nan 0.000 0.431 5 V N 3.707 123.705 119.914 0.140 0.000 2.656 5 V HA 0.376 4.493 4.120 -0.003 0.000 0.307 5 V C -1.124 175.003 176.094 0.055 0.000 1.051 5 V CA -1.030 61.347 62.300 0.129 0.000 0.893 5 V CB 1.816 33.720 31.823 0.134 0.000 0.999 5 V HN 0.565 nan 8.190 nan 0.000 0.426 6 L N 5.935 127.170 121.223 0.021 0.000 2.333 6 L HA 0.740 5.078 4.340 -0.003 0.000 0.280 6 L C -1.036 175.751 176.870 -0.138 0.000 1.004 6 L CA 0.019 54.841 54.840 -0.030 0.000 0.820 6 L CB 1.364 43.428 42.059 0.008 0.000 1.247 6 L HN 0.517 nan 8.230 nan 0.000 0.416 7 I N 6.146 126.635 120.570 -0.134 0.000 2.330 7 I HA 0.343 4.511 4.170 -0.003 0.000 0.289 7 I C -0.403 175.577 176.117 -0.228 0.000 1.001 7 I CA -0.375 60.820 61.300 -0.174 0.000 1.193 7 I CB 1.684 39.635 38.000 -0.081 0.000 1.345 7 I HN 0.245 nan 8.210 nan 0.000 0.461 8 V N 7.435 127.089 119.914 -0.433 0.000 2.348 8 V HA 0.213 4.331 4.120 -0.003 0.000 0.270 8 V C -0.639 175.342 176.094 -0.188 0.000 1.037 8 V CA -0.707 61.294 62.300 -0.500 0.000 0.872 8 V CB 0.429 31.619 31.823 -1.055 0.000 1.002 8 V HN 0.522 nan 8.190 nan 0.000 0.464 9 Y N 4.583 124.761 120.300 -0.203 0.000 2.341 9 Y HA 0.692 5.240 4.550 -0.003 0.000 0.337 9 Y C 0.150 176.039 175.900 -0.019 0.000 1.014 9 Y CA -1.140 56.925 58.100 -0.058 0.000 1.111 9 Y CB 1.638 40.088 38.460 -0.017 0.000 1.194 9 Y HN 0.589 nan 8.280 nan 0.000 0.462 10 A N 6.681 129.269 122.820 -0.386 0.000 2.978 10 A HA 0.411 4.729 4.320 -0.003 0.000 0.341 10 A C -1.516 175.968 177.584 -0.167 0.000 1.105 10 A CA -0.323 51.523 52.037 -0.319 0.000 0.819 10 A CB -0.248 18.615 19.000 -0.227 0.000 1.080 10 A HN 0.836 nan 8.150 nan 0.000 0.476 11 H N 0.515 119.311 119.070 -0.457 0.000 2.974 11 H HA 0.277 4.831 4.556 -0.004 0.000 0.366 11 H C -0.039 175.122 175.328 -0.278 0.000 1.155 11 H CA -0.246 55.624 56.048 -0.296 0.000 1.186 11 H CB 1.947 31.547 29.762 -0.270 0.000 1.799 11 H HN 0.471 nan 8.280 nan 0.000 0.541 12 Q N 1.361 120.868 119.800 -0.487 0.000 2.311 12 Q HA -0.004 4.334 4.340 -0.003 0.000 0.203 12 Q C -0.024 176.019 176.000 0.073 0.000 0.954 12 Q CA 0.750 56.335 55.803 -0.364 0.000 0.885 12 Q CB 0.526 28.918 28.738 -0.578 0.000 0.963 12 Q HN 0.344 nan 8.270 nan 0.000 0.471 13 E N 0.335 120.763 120.200 0.380 0.000 2.129 13 E HA 0.196 4.544 4.350 -0.003 0.000 0.268 13 E C -2.186 174.504 176.600 0.149 0.000 0.900 13 E CA -2.719 53.812 56.400 0.218 0.000 0.755 13 E CB 1.242 31.057 29.700 0.191 0.000 1.117 13 E HN -0.188 nan 8.360 nan 0.000 0.410 14 P HA -0.144 nan 4.420 nan 0.000 0.218 14 P C 0.067 177.381 177.300 0.023 0.000 1.148 14 P CA 1.356 64.511 63.100 0.092 0.000 0.822 14 P CB 0.262 32.004 31.700 0.070 0.000 0.784 15 K N -0.375 120.036 120.400 0.018 0.000 2.444 15 K HA 0.084 4.402 4.320 -0.003 0.000 0.193 15 K C 0.933 177.523 176.600 -0.017 0.000 1.024 15 K CA 0.033 56.322 56.287 0.003 0.000 1.077 15 K CB -0.152 32.359 32.500 0.018 0.000 0.833 15 K HN 0.254 nan 8.250 nan 0.000 0.517 16 S N -0.100 115.552 115.700 -0.080 0.000 2.596 16 S HA 0.008 4.476 4.470 -0.003 0.000 0.260 16 S C 0.885 175.441 174.600 -0.073 0.000 1.336 16 S CA -0.655 57.447 58.200 -0.163 0.000 0.993 16 S CB 0.345 63.116 63.200 -0.714 0.000 0.923 16 S HN 0.214 nan 8.310 nan 0.000 0.567 17 F N 1.465 121.322 119.950 -0.155 0.000 2.234 17 F HA -0.040 4.485 4.527 -0.002 0.000 0.299 17 F C 2.146 177.890 175.800 -0.095 0.000 1.087 17 F CA 1.533 59.476 58.000 -0.094 0.000 1.340 17 F CB -0.535 38.423 39.000 -0.069 0.000 1.031 17 F HN 0.619 nan 8.300 nan 0.000 0.500 18 N N 0.304 118.952 118.700 -0.087 0.000 2.142 18 N HA -0.122 4.616 4.740 -0.003 0.000 0.186 18 N C 2.134 177.651 175.510 0.013 0.000 1.023 18 N CA 1.278 54.305 53.050 -0.040 0.000 0.852 18 N CB -0.751 37.798 38.487 0.104 0.000 0.998 18 N HN 0.442 nan 8.380 nan 0.000 0.424 19 G N 0.331 109.123 108.800 -0.013 0.000 2.422 19 G HA2 -0.191 3.767 3.960 -0.003 0.000 0.218 19 G HA3 -0.191 3.767 3.960 -0.003 0.000 0.218 19 G C 1.761 176.562 174.900 -0.166 0.000 1.146 19 G CA 0.775 45.833 45.100 -0.070 0.000 0.769 19 G HN 0.239 nan 8.290 nan 0.000 0.547 20 S N 0.329 115.921 115.700 -0.180 0.000 2.355 20 S HA 0.030 4.497 4.470 -0.003 0.000 0.222 20 S C 2.291 176.775 174.600 -0.193 0.000 1.031 20 S CA 0.664 58.749 58.200 -0.192 0.000 0.993 20 S CB -0.234 62.829 63.200 -0.229 0.000 0.859 20 S HN 0.310 nan 8.310 nan 0.000 0.453 21 L N 1.413 122.470 121.223 -0.278 0.000 2.083 21 L HA -0.112 4.226 4.340 -0.003 0.000 0.209 21 L C 2.717 179.638 176.870 0.085 0.000 1.083 21 L CA 1.110 55.884 54.840 -0.109 0.000 0.752 21 L CB -0.454 41.391 42.059 -0.357 0.000 0.899 21 L HN 0.241 nan 8.230 nan 0.000 0.433 22 K N 0.535 120.898 120.400 -0.061 0.000 2.025 22 K HA -0.152 4.166 4.320 -0.003 0.000 0.207 22 K C 1.764 178.283 176.600 -0.135 0.000 1.049 22 K CA 1.395 57.611 56.287 -0.118 0.000 0.933 22 K CB -0.129 32.100 32.500 -0.451 0.000 0.714 22 K HN 0.306 nan 8.250 nan 0.000 0.438 23 N N 0.934 119.537 118.700 -0.161 0.000 2.223 23 N HA -0.125 4.613 4.740 -0.003 0.000 0.185 23 N C 1.923 177.373 175.510 -0.099 0.000 1.016 23 N CA 0.828 53.799 53.050 -0.131 0.000 0.863 23 N CB -0.339 38.076 38.487 -0.119 0.000 0.983 23 N HN -0.015 nan 8.380 nan 0.000 0.429 24 V N 1.626 121.494 119.914 -0.077 0.000 2.343 24 V HA -0.203 3.915 4.120 -0.003 0.000 0.247 24 V C 2.407 178.397 176.094 -0.174 0.000 1.051 24 V CA 1.804 64.048 62.300 -0.092 0.000 1.036 24 V CB -0.864 30.942 31.823 -0.028 0.000 0.654 24 V HN 0.290 nan 8.190 nan 0.000 0.451 25 A N -0.341 122.381 122.820 -0.163 0.000 1.877 25 A HA -0.177 4.141 4.320 -0.003 0.000 0.216 25 A C 2.386 179.867 177.584 -0.172 0.000 1.186 25 A CA 2.209 54.093 52.037 -0.254 0.000 0.620 25 A CB -0.754 18.199 19.000 -0.079 0.000 0.822 25 A HN 0.332 nan 8.150 nan 0.000 0.443 26 V N 0.869 120.713 119.914 -0.116 0.000 2.255 26 V HA -0.281 3.836 4.120 -0.003 0.000 0.247 26 V C 2.254 178.297 176.094 -0.085 0.000 1.051 26 V CA 2.366 64.612 62.300 -0.091 0.000 1.018 26 V CB -0.905 30.865 31.823 -0.087 0.000 0.641 26 V HN 0.537 nan 8.190 nan 0.000 0.445 27 D N -0.337 120.009 120.400 -0.091 0.000 2.104 27 D HA -0.204 4.434 4.640 -0.003 0.000 0.194 27 D C 2.193 178.444 176.300 -0.081 0.000 0.994 27 D CA 1.713 55.667 54.000 -0.077 0.000 0.830 27 D CB -0.211 40.545 40.800 -0.074 0.000 0.959 27 D HN 0.487 nan 8.370 nan 0.000 0.452 28 E N 0.909 121.038 120.200 -0.118 0.000 2.047 28 E HA -0.088 4.260 4.350 -0.003 0.000 0.191 28 E C 2.316 178.864 176.600 -0.088 0.000 0.987 28 E CA 0.728 57.053 56.400 -0.124 0.000 0.799 28 E CB -0.472 29.105 29.700 -0.206 0.000 0.752 28 E HN 0.246 nan 8.360 nan 0.000 0.449 29 L N 0.049 121.217 121.223 -0.093 0.000 2.093 29 L HA -0.115 4.223 4.340 -0.003 0.000 0.208 29 L C 2.642 179.516 176.870 0.006 0.000 1.085 29 L CA 1.316 56.147 54.840 -0.015 0.000 0.755 29 L CB -0.576 41.475 42.059 -0.013 0.000 0.904 29 L HN 0.168 nan 8.230 nan 0.000 0.435 30 S N -0.068 115.619 115.700 -0.022 0.000 2.383 30 S HA -0.210 4.258 4.470 -0.003 0.000 0.227 30 S C 2.210 176.800 174.600 -0.016 0.000 1.026 30 S CA 1.141 59.331 58.200 -0.017 0.000 0.981 30 S CB -0.163 63.021 63.200 -0.027 0.000 0.818 30 S HN 0.333 nan 8.310 nan 0.000 0.472 31 R N 0.370 120.855 120.500 -0.024 0.000 2.092 31 R HA -0.001 4.337 4.340 -0.003 0.000 0.231 31 R C 2.198 178.491 176.300 -0.012 0.000 1.119 31 R CA 1.528 57.615 56.100 -0.022 0.000 0.970 31 R CB -0.306 29.976 30.300 -0.030 0.000 0.864 31 R HN 0.525 nan 8.270 nan 0.000 0.440 32 Q N -0.999 118.802 119.800 0.001 0.000 2.437 32 Q HA 0.005 4.343 4.340 -0.003 0.000 0.210 32 Q C 0.786 176.785 176.000 -0.002 0.000 0.972 32 Q CA 0.797 56.610 55.803 0.017 0.000 0.903 32 Q CB 0.406 29.189 28.738 0.075 0.000 0.967 32 Q HN 0.711 nan 8.270 nan 0.000 0.486 33 G N -0.246 108.550 108.800 -0.007 0.000 2.157 33 G HA2 -0.263 3.695 3.960 -0.003 0.000 0.239 33 G HA3 -0.263 3.695 3.960 -0.003 0.000 0.239 33 G C 0.178 175.062 174.900 -0.027 0.000 0.982 33 G CA -0.153 44.934 45.100 -0.022 0.000 0.650 33 G HN 0.360 nan 8.290 nan 0.000 0.527 34 C N 1.298 120.597 119.300 -0.002 0.000 2.657 34 C HA 0.598 5.056 4.460 -0.003 0.000 0.404 34 C C 1.277 176.275 174.990 0.013 0.000 1.291 34 C CA 0.309 59.333 59.018 0.009 0.000 2.218 34 C CB 0.683 28.493 27.740 0.117 0.000 2.687 34 C HN 0.513 nan 8.230 nan 0.000 0.634 35 T N 2.490 117.052 114.554 0.013 0.000 2.780 35 T HA 0.452 4.800 4.350 -0.003 0.000 0.294 35 T C -0.197 174.524 174.700 0.036 0.000 0.949 35 T CA -0.122 61.988 62.100 0.016 0.000 1.074 35 T CB 0.460 69.335 68.868 0.011 0.000 0.910 35 T HN 0.472 nan 8.240 nan 0.000 0.501 36 V N 3.768 123.696 119.914 0.023 0.000 2.604 36 V HA 0.663 4.781 4.120 -0.003 0.000 0.305 36 V C 0.053 176.155 176.094 0.012 0.000 1.043 36 V CA -0.792 61.519 62.300 0.019 0.000 0.888 36 V CB 2.293 34.117 31.823 0.000 0.000 0.995 36 V HN 0.942 nan 8.190 nan 0.000 0.429 37 T N 3.040 117.601 114.554 0.011 0.000 2.916 37 T HA 0.622 4.970 4.350 -0.003 0.000 0.298 37 T C -0.868 173.828 174.700 -0.006 0.000 1.031 37 T CA -0.478 61.630 62.100 0.013 0.000 0.993 37 T CB 1.920 70.809 68.868 0.035 0.000 1.045 37 T HN 0.362 nan 8.240 nan 0.000 0.454 38 V N 2.456 122.366 119.914 -0.006 0.000 2.487 38 V HA 0.478 4.596 4.120 -0.003 0.000 0.298 38 V C -0.055 176.046 176.094 0.011 0.000 1.028 38 V CA -0.733 61.556 62.300 -0.018 0.000 0.860 38 V CB 1.955 33.754 31.823 -0.040 0.000 0.991 38 V HN 0.960 nan 8.190 nan 0.000 0.427 39 S N 3.189 118.882 115.700 -0.011 0.000 2.466 39 S HA 0.194 4.661 4.470 -0.003 0.000 0.313 39 S C -0.094 174.520 174.600 0.024 0.000 1.078 39 S CA -0.352 57.848 58.200 -0.000 0.000 1.115 39 S CB 0.131 63.297 63.200 -0.058 0.000 1.006 39 S HN 0.806 nan 8.310 nan 0.000 0.487 40 D N 4.372 124.843 120.400 0.117 0.000 2.517 40 D HA 0.150 4.788 4.640 -0.003 0.000 0.220 40 D C 1.342 177.720 176.300 0.131 0.000 1.158 40 D CA -0.279 53.865 54.000 0.240 0.000 0.992 40 D CB 0.015 40.986 40.800 0.286 0.000 1.058 40 D HN 0.424 nan 8.370 nan 0.000 0.516 41 L N 2.390 123.606 121.223 -0.013 0.000 2.010 41 L HA -0.311 4.027 4.340 -0.003 0.000 0.219 41 L C 1.753 178.623 176.870 0.000 0.000 1.077 41 L CA 1.477 56.272 54.840 -0.074 0.000 0.773 41 L CB -0.755 41.123 42.059 -0.301 0.000 0.892 41 L HN 0.419 nan 8.230 nan 0.000 0.436 42 Y N -0.181 120.148 120.300 0.049 0.000 2.224 42 Y HA -0.183 4.365 4.550 -0.004 0.000 0.289 42 Y C 2.651 178.608 175.900 0.095 0.000 1.146 42 Y CA 1.155 59.293 58.100 0.063 0.000 1.182 42 Y CB -0.712 37.756 38.460 0.013 0.000 0.983 42 Y HN 0.139 nan 8.280 nan 0.000 0.524 43 A N -0.448 122.530 122.820 0.264 0.000 2.015 43 A HA -0.151 4.167 4.320 -0.003 0.000 0.219 43 A C 2.016 179.699 177.584 0.166 0.000 1.163 43 A CA 1.535 53.691 52.037 0.198 0.000 0.646 43 A CB -0.709 18.404 19.000 0.187 0.000 0.806 43 A HN 0.479 nan 8.150 nan 0.000 0.448 44 M N -1.125 118.581 119.600 0.177 0.000 2.556 44 M HA 0.097 4.575 4.480 -0.003 0.000 0.245 44 M C 0.655 177.061 176.300 0.176 0.000 1.128 44 M CA 0.267 55.674 55.300 0.179 0.000 1.069 44 M CB -0.202 32.535 32.600 0.228 0.000 1.469 44 M HN 0.590 nan 8.290 nan 0.000 0.494 45 N N 1.280 120.083 118.700 0.173 0.000 2.727 45 N HA -0.226 4.512 4.740 -0.003 0.000 0.249 45 N C -0.578 175.011 175.510 0.132 0.000 1.048 45 N CA -0.311 52.825 53.050 0.143 0.000 0.714 45 N CB -0.636 37.913 38.487 0.102 0.000 0.959 45 N HN 0.278 nan 8.380 nan 0.000 0.544 46 F N 1.826 121.792 119.950 0.027 0.000 2.623 46 F HA -0.006 4.519 4.527 -0.004 0.000 0.383 46 F C 0.904 176.717 175.800 0.022 0.000 1.077 46 F CA 0.252 58.273 58.000 0.035 0.000 1.268 46 F CB 0.488 39.519 39.000 0.052 0.000 1.053 46 F HN 0.169 nan 8.300 nan 0.000 0.571 47 E N 8.335 128.135 120.200 -0.668 0.000 2.265 47 E HA 0.180 4.528 4.350 -0.003 0.000 0.272 47 E C -2.232 174.154 176.600 -0.356 0.000 1.067 47 E CA -1.847 54.295 56.400 -0.430 0.000 0.900 47 E CB 1.013 30.475 29.700 -0.397 0.000 1.017 47 E HN 0.306 nan 8.360 nan 0.000 0.431 48 P HA 0.060 nan 4.420 nan 0.000 0.228 48 P C -0.553 176.741 177.300 -0.009 0.000 1.166 48 P CA 0.330 63.461 63.100 0.051 0.000 0.812 48 P CB 0.381 32.124 31.700 0.071 0.000 0.857 49 R N 0.777 121.244 120.500 -0.054 0.000 2.491 49 R HA 0.478 4.816 4.340 -0.003 0.000 0.283 49 R C 0.175 176.400 176.300 -0.124 0.000 1.072 49 R CA -0.321 55.732 56.100 -0.078 0.000 1.048 49 R CB 0.307 30.569 30.300 -0.063 0.000 0.983 49 R HN -0.008 nan 8.270 nan 0.000 0.450 50 A N 2.820 125.497 122.820 -0.240 0.000 2.391 50 A HA 0.299 4.617 4.320 -0.003 0.000 0.316 50 A C 0.255 177.665 177.584 -0.290 0.000 1.381 50 A CA -0.396 51.310 52.037 -0.551 0.000 0.998 50 A CB 0.099 18.389 19.000 -1.183 0.000 1.147 50 A HN 0.799 nan 8.150 nan 0.000 0.545 51 T N -1.487 113.088 114.554 0.036 0.000 2.858 51 T HA 0.487 4.835 4.350 -0.003 0.000 0.285 51 T C 0.378 175.190 174.700 0.187 0.000 1.052 51 T CA 0.045 62.202 62.100 0.095 0.000 1.009 51 T CB 1.296 70.147 68.868 -0.027 0.000 1.241 51 T HN 0.391 nan 8.240 nan 0.000 0.542 52 D N -0.538 119.714 120.400 -0.246 0.000 2.378 52 D HA -0.016 4.622 4.640 -0.003 0.000 0.227 52 D C 1.203 177.441 176.300 -0.103 0.000 1.012 52 D CA 0.505 54.247 54.000 -0.431 0.000 0.905 52 D CB -0.255 39.942 40.800 -1.005 0.000 0.895 52 D HN 0.637 nan 8.370 nan 0.000 0.532 53 K N -0.147 120.227 120.400 -0.044 0.000 2.486 53 K HA -0.007 4.310 4.320 -0.003 0.000 0.194 53 K C 0.534 177.150 176.600 0.026 0.000 1.033 53 K CA 0.468 56.743 56.287 -0.021 0.000 1.004 53 K CB 0.296 32.775 32.500 -0.034 0.000 0.798 53 K HN 0.072 nan 8.250 nan 0.000 0.495 54 D N 0.365 120.824 120.400 0.098 0.000 2.355 54 D HA -0.002 4.636 4.640 -0.003 0.000 0.218 54 D C 0.162 176.501 176.300 0.065 0.000 1.004 54 D CA 0.660 54.723 54.000 0.106 0.000 0.880 54 D CB 0.348 41.286 40.800 0.231 0.000 0.911 54 D HN 0.052 nan 8.370 nan 0.000 0.528 55 I N 0.351 120.962 120.570 0.069 0.000 2.433 55 I HA 0.148 4.316 4.170 -0.003 0.000 0.292 55 I C 1.144 177.276 176.117 0.024 0.000 1.001 55 I CA -0.193 61.135 61.300 0.048 0.000 1.119 55 I CB 1.791 39.846 38.000 0.093 0.000 1.289 55 I HN -0.324 nan 8.210 nan 0.000 0.438 56 T N 3.479 118.038 114.554 0.009 0.000 3.023 56 T HA 0.153 4.501 4.350 -0.003 0.000 0.249 56 T C 1.050 175.749 174.700 -0.003 0.000 1.050 56 T CA 0.278 62.377 62.100 -0.002 0.000 1.088 56 T CB 0.485 69.348 68.868 -0.008 0.000 0.946 56 T HN 0.766 nan 8.240 nan 0.000 0.480 57 G N 1.228 110.026 108.800 -0.002 0.000 2.525 57 G HA2 0.409 4.367 3.960 -0.003 0.000 0.287 57 G HA3 0.409 4.367 3.960 -0.003 0.000 0.287 57 G C -0.369 174.534 174.900 0.004 0.000 1.350 57 G CA -0.497 44.600 45.100 -0.005 0.000 1.039 57 G HN 0.184 nan 8.290 nan 0.000 0.513 58 T N 0.947 115.501 114.554 0.000 0.000 2.902 58 T HA 0.203 4.551 4.350 -0.003 0.000 0.301 58 T C 0.630 175.340 174.700 0.016 0.000 1.012 58 T CA 0.102 62.206 62.100 0.006 0.000 1.151 58 T CB 0.331 69.198 68.868 -0.001 0.000 0.946 58 T HN 0.228 nan 8.240 nan 0.000 0.542 59 L N 2.638 123.883 121.223 0.036 0.000 2.426 59 L HA 0.157 4.494 4.340 -0.003 0.000 0.271 59 L C 1.967 178.856 176.870 0.032 0.000 1.169 59 L CA -0.332 54.543 54.840 0.059 0.000 0.836 59 L CB 0.602 42.730 42.059 0.115 0.000 1.112 59 L HN 0.715 nan 8.230 nan 0.000 0.465 60 S N 1.651 117.359 115.700 0.015 0.000 2.399 60 S HA -0.123 4.344 4.470 -0.003 0.000 0.231 60 S C 0.833 175.437 174.600 0.006 0.000 1.022 60 S CA 1.227 59.424 58.200 -0.006 0.000 0.983 60 S CB -0.102 63.080 63.200 -0.031 0.000 0.803 60 S HN 0.762 nan 8.310 nan 0.000 0.480 61 N N 0.073 118.788 118.700 0.025 0.000 2.640 61 N HA 0.331 5.069 4.740 -0.003 0.000 0.262 61 N C -2.474 173.081 175.510 0.074 0.000 1.174 61 N CA -1.734 51.336 53.050 0.034 0.000 0.791 61 N CB 1.905 40.403 38.487 0.017 0.000 1.279 61 N HN 0.066 nan 8.380 nan 0.000 0.535 62 P HA -0.024 nan 4.420 nan 0.000 0.237 62 P C 0.723 178.067 177.300 0.074 0.000 1.178 62 P CA 0.665 63.812 63.100 0.079 0.000 0.766 62 P CB 0.812 32.540 31.700 0.047 0.000 0.876 63 E N 0.236 120.473 120.200 0.062 0.000 2.086 63 E HA 0.023 4.371 4.350 -0.003 0.000 0.190 63 E C -0.161 176.482 176.600 0.071 0.000 0.975 63 E CA 0.728 57.160 56.400 0.053 0.000 0.813 63 E CB 0.408 30.129 29.700 0.036 0.000 0.768 63 E HN -0.028 nan 8.360 nan 0.000 0.457 64 V N 2.012 121.974 119.914 0.081 0.000 2.409 64 V HA 0.216 4.334 4.120 -0.003 0.000 0.290 64 V C -0.823 175.349 176.094 0.130 0.000 1.017 64 V CA -0.725 61.631 62.300 0.093 0.000 0.841 64 V CB 1.071 32.925 31.823 0.051 0.000 1.003 64 V HN 0.159 nan 8.190 nan 0.000 0.426 65 F N 5.444 125.410 119.950 0.027 0.000 2.444 65 F HA 0.444 4.968 4.527 -0.004 0.000 0.360 65 F C 0.449 176.283 175.800 0.055 0.000 1.106 65 F CA 0.008 58.032 58.000 0.039 0.000 1.170 65 F CB 0.531 39.559 39.000 0.047 0.000 1.113 65 F HN 0.535 nan 8.300 nan 0.000 0.521 66 N N 6.151 124.486 118.700 -0.608 0.000 2.518 66 N HA 0.011 4.749 4.740 -0.003 0.000 0.254 66 N C 0.483 175.563 175.510 -0.715 0.000 0.979 66 N CA -0.327 52.451 53.050 -0.452 0.000 0.930 66 N CB 0.459 38.819 38.487 -0.212 0.000 1.152 66 N HN 0.787 nan 8.380 nan 0.000 0.505 67 Y N 3.804 123.673 120.300 -0.718 0.000 2.114 67 Y HA -0.139 4.409 4.550 -0.003 0.000 0.282 67 Y C 2.034 177.807 175.900 -0.212 0.000 1.165 67 Y CA 2.671 60.496 58.100 -0.458 0.000 1.148 67 Y CB -0.340 38.064 38.460 -0.094 0.000 0.972 67 Y HN 0.633 nan 8.280 nan 0.000 0.504 68 G N -0.904 107.853 108.800 -0.072 0.000 2.446 68 G HA2 -0.251 3.707 3.960 -0.003 0.000 0.217 68 G HA3 -0.251 3.707 3.960 -0.003 0.000 0.217 68 G C 1.764 176.609 174.900 -0.092 0.000 1.168 68 G CA 1.448 46.518 45.100 -0.050 0.000 0.771 68 G HN 0.366 nan 8.290 nan 0.000 0.551 69 V N 0.706 120.554 119.914 -0.110 0.000 2.295 69 V HA -0.120 3.998 4.120 -0.003 0.000 0.246 69 V C 2.862 178.887 176.094 -0.115 0.000 1.049 69 V CA 2.013 64.271 62.300 -0.070 0.000 1.024 69 V CB -0.296 31.476 31.823 -0.085 0.000 0.648 69 V HN 0.299 nan 8.190 nan 0.000 0.447 70 E N 0.610 120.669 120.200 -0.235 0.000 2.077 70 E HA -0.176 4.172 4.350 -0.003 0.000 0.193 70 E C 2.420 178.925 176.600 -0.158 0.000 0.989 70 E CA 2.002 58.289 56.400 -0.188 0.000 0.800 70 E CB -0.721 28.848 29.700 -0.218 0.000 0.746 70 E HN 0.820 nan 8.360 nan 0.000 0.452 71 T N -1.957 112.427 114.554 -0.283 0.000 2.904 71 T HA -0.131 4.217 4.350 -0.003 0.000 0.267 71 T C 1.919 176.609 174.700 -0.017 0.000 1.059 71 T CA 1.390 63.355 62.100 -0.224 0.000 1.137 71 T CB -0.432 68.166 68.868 -0.449 0.000 0.879 71 T HN 0.349 nan 8.240 nan 0.000 0.467 72 H N 0.698 119.692 119.070 -0.127 0.000 2.326 72 H HA -0.062 4.492 4.556 -0.003 0.000 0.301 72 H C 2.494 177.823 175.328 0.002 0.000 1.081 72 H CA 1.498 57.508 56.048 -0.065 0.000 1.334 72 H CB 0.042 29.750 29.762 -0.090 0.000 1.385 72 H HN 0.357 nan 8.280 nan 0.000 0.504 73 E N 0.861 121.015 120.200 -0.077 0.000 2.077 73 E HA -0.096 4.252 4.350 -0.003 0.000 0.193 73 E C 2.234 178.797 176.600 -0.061 0.000 0.989 73 E CA 1.310 57.623 56.400 -0.144 0.000 0.800 73 E CB -0.414 29.212 29.700 -0.122 0.000 0.746 73 E HN 0.535 nan 8.360 nan 0.000 0.452 74 A N -0.425 122.382 122.820 -0.023 0.000 1.933 74 A HA -0.181 4.137 4.320 -0.003 0.000 0.218 74 A C 2.201 179.786 177.584 0.001 0.000 1.175 74 A CA 1.550 53.578 52.037 -0.015 0.000 0.628 74 A CB -0.956 18.039 19.000 -0.009 0.000 0.814 74 A HN 0.512 nan 8.150 nan 0.000 0.444 75 Y N 0.853 121.128 120.300 -0.041 0.000 2.114 75 Y HA -0.187 4.361 4.550 -0.003 0.000 0.284 75 Y C 2.170 178.061 175.900 -0.016 0.000 1.143 75 Y CA 2.278 60.366 58.100 -0.020 0.000 1.135 75 Y CB -0.277 38.196 38.460 0.022 0.000 0.980 75 Y HN 0.258 nan 8.280 nan 0.000 0.499 76 K N -0.536 119.809 120.400 -0.092 0.000 2.147 76 K HA -0.168 4.150 4.320 -0.003 0.000 0.205 76 K C 1.895 178.382 176.600 -0.189 0.000 1.049 76 K CA 1.324 57.509 56.287 -0.170 0.000 0.936 76 K CB -0.064 32.395 32.500 -0.068 0.000 0.722 76 K HN 0.364 nan 8.250 nan 0.000 0.446 77 Q N 0.188 119.902 119.800 -0.145 0.000 2.398 77 Q HA 0.075 4.413 4.340 -0.003 0.000 0.204 77 Q C -0.125 175.799 176.000 -0.126 0.000 0.932 77 Q CA 0.344 56.078 55.803 -0.115 0.000 0.916 77 Q CB 0.457 29.147 28.738 -0.080 0.000 1.024 77 Q HN 0.220 nan 8.270 nan 0.000 0.504 78 R N -0.003 120.397 120.500 -0.167 0.000 3.407 78 R HA -0.093 4.245 4.340 -0.003 0.000 0.277 78 R C 0.045 176.293 176.300 -0.085 0.000 1.119 78 R CA 0.651 56.659 56.100 -0.152 0.000 0.750 78 R CB -2.583 27.633 30.300 -0.141 0.000 1.258 78 R HN 0.293 nan 8.270 nan 0.000 0.432 79 S N -1.387 114.275 115.700 -0.063 0.000 2.663 79 S HA 0.300 4.768 4.470 -0.003 0.000 0.243 79 S C 0.629 175.217 174.600 -0.019 0.000 1.009 79 S CA -0.669 57.510 58.200 -0.036 0.000 0.988 79 S CB 0.491 63.673 63.200 -0.029 0.000 0.896 79 S HN 0.239 nan 8.310 nan 0.000 0.502 80 L N 2.216 123.429 121.223 -0.017 0.000 2.436 80 L HA 0.549 4.887 4.340 -0.003 0.000 0.265 80 L C 0.964 177.832 176.870 -0.003 0.000 1.168 80 L CA -0.637 54.203 54.840 0.001 0.000 0.815 80 L CB 0.491 42.563 42.059 0.021 0.000 1.109 80 L HN 0.353 nan 8.230 nan 0.000 0.462 81 A N 1.338 124.160 122.820 0.003 0.000 2.531 81 A HA 0.100 4.418 4.320 -0.003 0.000 0.236 81 A C 1.299 178.879 177.584 -0.006 0.000 1.062 81 A CA 0.374 52.409 52.037 -0.004 0.000 0.760 81 A CB 0.253 19.249 19.000 -0.007 0.000 0.995 81 A HN 0.931 nan 8.150 nan 0.000 0.501 82 S N 1.142 116.839 115.700 -0.005 0.000 2.399 82 S HA -0.203 4.265 4.470 -0.003 0.000 0.231 82 S C 1.273 175.883 174.600 0.017 0.000 1.022 82 S CA 1.415 59.616 58.200 0.002 0.000 0.983 82 S CB -0.454 62.748 63.200 0.005 0.000 0.803 82 S HN 0.870 nan 8.310 nan 0.000 0.480 83 D N 1.887 122.298 120.400 0.018 0.000 2.218 83 D HA -0.096 4.542 4.640 -0.003 0.000 0.204 83 D C 1.842 178.202 176.300 0.101 0.000 0.976 83 D CA 0.823 54.858 54.000 0.059 0.000 0.853 83 D CB -0.533 40.265 40.800 -0.004 0.000 0.939 83 D HN 0.555 nan 8.370 nan 0.000 0.481 84 I N 1.185 121.777 120.570 0.036 0.000 2.333 84 I HA -0.186 3.982 4.170 -0.003 0.000 0.246 84 I C 2.521 178.603 176.117 -0.058 0.000 1.106 84 I CA 1.547 62.852 61.300 0.008 0.000 1.411 84 I CB -0.418 37.575 38.000 -0.012 0.000 1.082 84 I HN 0.125 nan 8.210 nan 0.000 0.420 85 T N -2.248 112.280 114.554 -0.043 0.000 2.867 85 T HA -0.142 4.206 4.350 -0.003 0.000 0.268 85 T C 1.470 176.144 174.700 -0.044 0.000 1.057 85 T CA 1.158 63.217 62.100 -0.069 0.000 1.136 85 T CB -0.394 68.451 68.868 -0.039 0.000 0.874 85 T HN 0.177 nan 8.240 nan 0.000 0.466 86 D N 1.343 121.750 120.400 0.012 0.000 2.144 86 D HA -0.068 4.569 4.640 -0.003 0.000 0.199 86 D C 2.344 178.682 176.300 0.063 0.000 0.984 86 D CA 0.941 54.969 54.000 0.048 0.000 0.834 86 D CB -0.161 40.689 40.800 0.083 0.000 0.955 86 D HN 0.417 nan 8.370 nan 0.000 0.465 87 E N 0.803 121.040 120.200 0.062 0.000 2.072 87 E HA -0.112 4.236 4.350 -0.003 0.000 0.190 87 E C 2.159 178.765 176.600 0.010 0.000 0.982 87 E CA 0.550 57.004 56.400 0.091 0.000 0.803 87 E CB -0.303 29.409 29.700 0.019 0.000 0.755 87 E HN 0.489 nan 8.360 nan 0.000 0.453 88 Q N 0.590 120.267 119.800 -0.205 0.000 2.135 88 Q HA -0.159 4.179 4.340 -0.003 0.000 0.204 88 Q C 2.055 178.016 176.000 -0.066 0.000 0.981 88 Q CA 1.284 56.808 55.803 -0.465 0.000 0.856 88 Q CB -0.135 27.939 28.738 -1.106 0.000 0.902 88 Q HN 0.076 nan 8.270 nan 0.000 0.425 89 K N 0.875 121.272 120.400 -0.003 0.000 2.097 89 K HA -0.114 4.204 4.320 -0.003 0.000 0.206 89 K C 1.890 178.573 176.600 0.137 0.000 1.049 89 K CA 1.132 57.470 56.287 0.085 0.000 0.933 89 K CB 0.104 32.639 32.500 0.058 0.000 0.717 89 K HN 0.065 nan 8.250 nan 0.000 0.442 90 K N 0.055 120.541 120.400 0.143 0.000 2.057 90 K HA -0.100 4.218 4.320 -0.003 0.000 0.207 90 K C 1.973 178.707 176.600 0.224 0.000 1.049 90 K CA 1.343 57.731 56.287 0.167 0.000 0.931 90 K CB -0.125 32.479 32.500 0.174 0.000 0.714 90 K HN -0.064 nan 8.250 nan 0.000 0.440 91 V N 1.369 121.471 119.914 0.313 0.000 2.358 91 V HA -0.206 3.912 4.120 -0.003 0.000 0.246 91 V C 2.410 178.710 176.094 0.343 0.000 1.047 91 V CA 1.524 64.068 62.300 0.406 0.000 1.035 91 V CB -0.485 31.689 31.823 0.586 0.000 0.658 91 V HN 0.305 nan 8.190 nan 0.000 0.452 92 R N 0.319 121.044 120.500 0.375 0.000 2.083 92 R HA -0.211 4.127 4.340 -0.003 0.000 0.237 92 R C 2.199 178.600 176.300 0.169 0.000 1.137 92 R CA 2.147 58.414 56.100 0.278 0.000 0.951 92 R CB -0.145 30.351 30.300 0.328 0.000 0.851 92 R HN 0.657 nan 8.270 nan 0.000 0.434 93 E N -0.033 120.262 120.200 0.158 0.000 2.299 93 E HA 0.048 4.396 4.350 -0.003 0.000 0.193 93 E C 0.332 177.002 176.600 0.117 0.000 0.998 93 E CA 0.227 56.696 56.400 0.114 0.000 0.851 93 E CB 0.123 29.880 29.700 0.095 0.000 0.795 93 E HN 0.329 nan 8.360 nan 0.000 0.492 94 A N 1.836 124.747 122.820 0.153 0.000 2.498 94 A HA -0.039 4.279 4.320 -0.003 0.000 0.239 94 A C 0.475 178.167 177.584 0.180 0.000 1.068 94 A CA 0.028 52.165 52.037 0.166 0.000 0.766 94 A CB 0.305 19.421 19.000 0.193 0.000 1.003 94 A HN 0.027 nan 8.150 nan 0.000 0.497 95 D N 0.004 120.521 120.400 0.195 0.000 2.355 95 D HA 0.147 4.785 4.640 -0.003 0.000 0.206 95 D C -0.195 176.284 176.300 0.299 0.000 1.010 95 D CA 0.736 54.871 54.000 0.225 0.000 0.875 95 D CB 0.427 41.350 40.800 0.204 0.000 0.966 95 D HN 0.381 nan 8.370 nan 0.000 0.512 96 L N 0.674 122.065 121.223 0.280 0.000 2.464 96 L HA 0.376 4.714 4.340 -0.003 0.000 0.266 96 L C -1.713 175.211 176.870 0.090 0.000 0.965 96 L CA -0.681 54.269 54.840 0.183 0.000 0.833 96 L CB 2.455 44.571 42.059 0.095 0.000 1.296 96 L HN -0.357 nan 8.230 nan 0.000 0.405 97 V N 6.353 126.270 119.914 0.005 0.000 2.407 97 V HA 0.514 4.632 4.120 -0.003 0.000 0.291 97 V C -0.003 175.894 176.094 -0.327 0.000 1.018 97 V CA -0.328 61.860 62.300 -0.187 0.000 0.842 97 V CB 1.417 33.117 31.823 -0.205 0.000 0.996 97 V HN 0.641 nan 8.190 nan 0.000 0.426 98 I N 4.885 125.255 120.570 -0.334 0.000 2.392 98 I HA 0.481 4.649 4.170 -0.003 0.000 0.295 98 I C -0.876 174.996 176.117 -0.408 0.000 0.985 98 I CA -0.270 60.907 61.300 -0.205 0.000 1.221 98 I CB 1.503 39.492 38.000 -0.018 0.000 1.366 98 I HN 0.412 nan 8.210 nan 0.000 0.467 99 F N 4.265 124.209 119.950 -0.009 0.000 2.402 99 F HA 0.385 4.910 4.527 -0.003 0.000 0.355 99 F C 0.176 176.074 175.800 0.163 0.000 1.123 99 F CA -0.655 57.369 58.000 0.040 0.000 1.021 99 F CB 1.410 40.450 39.000 0.067 0.000 1.160 99 F HN 0.346 nan 8.300 nan 0.000 0.451 100 Q N 5.655 125.626 119.800 0.285 0.000 2.348 100 Q HA 0.634 4.972 4.340 -0.003 0.000 0.265 100 Q C -1.492 174.680 176.000 0.287 0.000 0.998 100 Q CA -0.530 55.384 55.803 0.185 0.000 0.831 100 Q CB 0.831 29.695 28.738 0.210 0.000 1.251 100 Q HN 0.500 nan 8.270 nan 0.000 0.456 101 F N 1.734 121.674 119.950 -0.016 0.000 2.719 101 F HA 0.791 5.316 4.527 -0.004 0.000 0.309 101 F C -3.042 172.723 175.800 -0.057 0.000 1.138 101 F CA -2.270 55.693 58.000 -0.061 0.000 0.943 101 F CB 1.022 39.950 39.000 -0.120 0.000 1.304 101 F HN 0.289 nan 8.300 nan 0.000 0.445 102 P HA 0.299 nan 4.420 nan 0.000 0.288 102 P C -0.975 176.398 177.300 0.121 0.000 1.267 102 P CA -0.247 62.873 63.100 0.033 0.000 0.815 102 P CB 2.269 34.065 31.700 0.161 0.000 0.989 103 L N 4.396 125.646 121.223 0.046 0.000 2.462 103 L HA 0.142 4.480 4.340 -0.003 0.000 0.272 103 L C -0.777 176.269 176.870 0.292 0.000 1.166 103 L CA 0.384 55.285 54.840 0.101 0.000 0.880 103 L CB -0.853 41.094 42.059 -0.187 0.000 1.142 103 L HN 0.245 nan 8.230 nan 0.000 0.473 104 Y N 4.987 125.319 120.300 0.052 0.000 2.376 104 Y HA 0.255 4.804 4.550 -0.003 0.000 0.326 104 Y C -0.751 175.229 175.900 0.133 0.000 0.970 104 Y CA -1.419 56.674 58.100 -0.011 0.000 1.248 104 Y CB 0.527 39.029 38.460 0.070 0.000 1.117 104 Y HN 0.674 nan 8.280 nan 0.000 0.476 105 W N 5.079 126.518 121.300 0.231 0.000 6.111 105 W HA -0.278 4.379 4.660 -0.005 0.000 0.409 105 W C 0.053 176.773 176.519 0.334 0.000 1.586 105 W CA 0.077 57.543 57.345 0.203 0.000 1.027 105 W CB -1.742 27.781 29.460 0.105 0.000 2.784 105 W HN 0.596 nan 8.180 nan 0.000 1.485 106 F N -1.331 118.705 119.950 0.142 0.000 3.069 106 F HA -0.352 4.172 4.527 -0.005 0.000 0.285 106 F C 1.080 176.925 175.800 0.076 0.000 0.827 106 F CA 1.480 59.485 58.000 0.009 0.000 1.108 106 F CB -1.921 37.214 39.000 0.226 0.000 1.252 106 F HN 0.169 nan 8.300 nan 0.000 0.483 107 S N -1.787 114.074 115.700 0.268 0.000 2.929 107 S HA 0.823 5.291 4.470 -0.003 0.000 0.311 107 S C -0.556 174.138 174.600 0.157 0.000 1.213 107 S CA -0.140 58.194 58.200 0.223 0.000 0.908 107 S CB 1.086 64.422 63.200 0.227 0.000 1.287 107 S HN 0.675 nan 8.310 nan 0.000 0.594 108 V N 0.686 120.566 119.914 -0.057 0.000 2.743 108 V HA 0.721 4.838 4.120 -0.003 0.000 0.301 108 V C -2.775 173.227 176.094 -0.152 0.000 1.057 108 V CA -2.123 59.961 62.300 -0.361 0.000 1.006 108 V CB 0.167 31.547 31.823 -0.738 0.000 1.024 108 V HN 0.679 nan 8.190 nan 0.000 0.473 109 P HA 0.194 nan 4.420 nan 0.000 0.268 109 P C 0.753 178.016 177.300 -0.062 0.000 1.208 109 P CA 0.583 63.532 63.100 -0.251 0.000 0.777 109 P CB 0.708 32.075 31.700 -0.555 0.000 0.875 110 A N 3.256 126.132 122.820 0.093 0.000 1.986 110 A HA -0.219 4.099 4.320 -0.003 0.000 0.220 110 A C 2.016 179.614 177.584 0.023 0.000 1.171 110 A CA 1.583 53.665 52.037 0.074 0.000 0.640 110 A CB -1.524 17.549 19.000 0.122 0.000 0.811 110 A HN 0.678 nan 8.150 nan 0.000 0.451 111 I N -1.201 119.344 120.570 -0.042 0.000 2.361 111 I HA -0.198 3.970 4.170 -0.003 0.000 0.251 111 I C 2.164 178.256 176.117 -0.041 0.000 1.133 111 I CA 1.359 62.612 61.300 -0.079 0.000 1.413 111 I CB 0.025 37.787 38.000 -0.397 0.000 1.073 111 I HN 0.385 nan 8.210 nan 0.000 0.424 112 L N 0.967 122.101 121.223 -0.147 0.000 2.131 112 L HA -0.113 4.225 4.340 -0.003 0.000 0.206 112 L C 2.259 179.121 176.870 -0.012 0.000 1.087 112 L CA 1.728 56.482 54.840 -0.144 0.000 0.767 112 L CB -0.818 41.047 42.059 -0.323 0.000 0.917 112 L HN 0.061 nan 8.230 nan 0.000 0.441 113 K N 0.077 120.455 120.400 -0.037 0.000 2.097 113 K HA -0.046 4.272 4.320 -0.003 0.000 0.206 113 K C 1.988 178.646 176.600 0.096 0.000 1.049 113 K CA 1.652 57.943 56.287 0.006 0.000 0.933 113 K CB -1.035 31.465 32.500 0.001 0.000 0.717 113 K HN 0.365 nan 8.250 nan 0.000 0.442 114 G N -0.429 108.456 108.800 0.142 0.000 2.422 114 G HA2 -0.269 3.689 3.960 -0.003 0.000 0.218 114 G HA3 -0.269 3.689 3.960 -0.003 0.000 0.218 114 G C 1.463 176.581 174.900 0.362 0.000 1.146 114 G CA 0.714 45.939 45.100 0.208 0.000 0.769 114 G HN 0.539 nan 8.290 nan 0.000 0.547 115 W N 1.055 122.471 121.300 0.194 0.000 2.333 115 W HA -0.108 4.550 4.660 -0.003 0.000 0.316 115 W C 2.726 179.316 176.519 0.118 0.000 1.215 115 W CA 1.923 59.318 57.345 0.084 0.000 1.278 115 W CB -0.111 29.193 29.460 -0.260 0.000 1.154 115 W HN 0.180 nan 8.180 nan 0.000 0.486 116 M N 0.287 120.142 119.600 0.425 0.000 2.080 116 M HA -0.251 4.227 4.480 -0.003 0.000 0.260 116 M C 1.668 178.034 176.300 0.110 0.000 1.068 116 M CA 2.141 57.601 55.300 0.266 0.000 1.109 116 M CB -0.711 31.992 32.600 0.172 0.000 1.342 116 M HN -0.109 nan 8.290 nan 0.000 0.405 117 D N -0.128 120.335 120.400 0.104 0.000 2.097 117 D HA -0.116 4.522 4.640 -0.003 0.000 0.195 117 D C 2.122 178.504 176.300 0.137 0.000 0.989 117 D CA 1.284 55.334 54.000 0.083 0.000 0.827 117 D CB -0.251 40.565 40.800 0.026 0.000 0.966 117 D HN 0.378 nan 8.370 nan 0.000 0.456 118 R N 0.084 120.661 120.500 0.128 0.000 2.140 118 R HA 0.085 4.423 4.340 -0.003 0.000 0.213 118 R C 2.307 178.627 176.300 0.033 0.000 1.059 118 R CA 0.288 56.486 56.100 0.163 0.000 1.000 118 R CB 0.029 30.424 30.300 0.159 0.000 0.910 118 R HN 0.086 nan 8.270 nan 0.000 0.455 119 V N 1.612 121.435 119.914 -0.151 0.000 2.407 119 V HA -0.063 4.055 4.120 -0.003 0.000 0.245 119 V C 1.496 177.507 176.094 -0.139 0.000 1.041 119 V CA 1.085 63.179 62.300 -0.344 0.000 1.040 119 V CB -0.170 31.045 31.823 -1.013 0.000 0.671 119 V HN 0.204 nan 8.190 nan 0.000 0.455 120 L N 2.374 123.589 121.223 -0.014 0.000 2.727 120 L HA 0.185 4.522 4.340 -0.003 0.000 0.237 120 L C 0.663 177.670 176.870 0.228 0.000 1.370 120 L CA -0.565 54.392 54.840 0.194 0.000 1.248 120 L CB -0.730 41.463 42.059 0.223 0.000 1.556 120 L HN 0.493 nan 8.230 nan 0.000 0.420 121 C N -1.304 118.066 119.300 0.117 0.000 2.500 121 C HA 0.313 4.771 4.460 -0.003 0.000 0.367 121 C C 0.706 175.539 174.990 -0.260 0.000 1.283 121 C CA -0.920 58.109 59.018 0.018 0.000 2.456 121 C CB 0.756 28.462 27.740 -0.056 0.000 2.457 121 C HN 0.684 nan 8.230 nan 0.000 0.632 122 Q N 0.706 120.206 119.800 -0.500 0.000 2.337 122 Q HA 0.428 4.766 4.340 -0.003 0.000 0.270 122 Q C 1.295 176.837 176.000 -0.764 0.000 1.002 122 Q CA 1.380 56.464 55.803 -1.198 0.000 0.888 122 Q CB 0.426 28.497 28.738 -1.113 0.000 1.222 122 Q HN 1.525 nan 8.270 nan 0.000 0.400 123 G N 3.103 111.464 108.800 -0.730 0.000 2.345 123 G HA2 -0.337 3.620 3.960 -0.003 0.000 0.218 123 G HA3 -0.337 3.620 3.960 -0.003 0.000 0.218 123 G C 0.230 174.842 174.900 -0.479 0.000 1.058 123 G CA 0.325 45.242 45.100 -0.305 0.000 0.632 123 G HN 0.670 nan 8.290 nan 0.000 0.508 124 F N 1.946 121.329 119.950 -0.947 0.000 2.315 124 F HA 0.663 5.187 4.527 -0.004 0.000 0.284 124 F C 2.470 178.063 175.800 -0.345 0.000 1.049 124 F CA 2.027 59.572 58.000 -0.759 0.000 1.323 124 F CB -0.249 38.222 39.000 -0.882 0.000 1.113 124 F HN 0.355 nan 8.300 nan 0.000 0.544 125 A N -0.533 122.015 122.820 -0.453 0.000 2.044 125 A HA 0.310 4.628 4.320 -0.003 0.000 0.213 125 A C -0.068 177.465 177.584 -0.086 0.000 1.169 125 A CA 0.912 52.765 52.037 -0.307 0.000 0.724 125 A CB -0.659 18.402 19.000 0.102 0.000 0.840 125 A HN 0.529 nan 8.150 nan 0.000 0.463 126 F N -3.734 116.087 119.950 -0.215 0.000 2.817 126 F HA 0.770 5.295 4.527 -0.003 0.000 0.317 126 F C -1.834 173.873 175.800 -0.155 0.000 1.168 126 F CA -1.537 56.351 58.000 -0.185 0.000 0.911 126 F CB 0.612 39.523 39.000 -0.148 0.000 1.337 126 F HN -0.146 nan 8.300 nan 0.000 0.464 127 D N 0.326 120.677 120.400 -0.083 0.000 2.583 127 D HA 0.560 5.198 4.640 -0.003 0.000 0.248 127 D C -1.476 174.952 176.300 0.214 0.000 1.209 127 D CA -0.326 53.586 54.000 -0.147 0.000 0.848 127 D CB 3.094 43.825 40.800 -0.116 0.000 1.431 127 D HN 0.677 nan 8.370 nan 0.000 0.436 128 I N 3.058 123.719 120.570 0.153 0.000 2.464 128 I HA 0.249 4.417 4.170 -0.003 0.000 0.277 128 I C -1.766 174.454 176.117 0.171 0.000 1.040 128 I CA -1.347 60.111 61.300 0.264 0.000 1.153 128 I CB 1.425 39.550 38.000 0.208 0.000 1.274 128 I HN 0.076 nan 8.210 nan 0.000 0.469 129 P HA 0.466 nan 4.420 nan 0.000 0.276 129 P C 0.223 177.564 177.300 0.069 0.000 1.244 129 P CA -0.168 63.027 63.100 0.159 0.000 0.801 129 P CB 1.534 33.251 31.700 0.029 0.000 1.006 130 G N 0.706 109.479 108.800 -0.045 0.000 2.419 130 G HA2 0.218 4.176 3.960 -0.003 0.000 0.228 130 G HA3 0.218 4.176 3.960 -0.003 0.000 0.228 130 G C -0.661 174.190 174.900 -0.083 0.000 1.177 130 G CA -0.545 44.499 45.100 -0.093 0.000 0.876 130 G HN 0.561 nan 8.290 nan 0.000 0.493 131 F N -2.036 117.719 119.950 -0.324 0.000 2.664 131 F HA 0.896 5.421 4.527 -0.004 0.000 0.329 131 F C 0.937 176.411 175.800 -0.545 0.000 1.090 131 F CA -1.922 55.638 58.000 -0.735 0.000 0.978 131 F CB 0.470 38.528 39.000 -1.569 0.000 1.378 131 F HN 0.204 nan 8.300 nan 0.000 0.495 132 Y N -0.651 119.368 120.300 -0.469 0.000 2.865 132 Y HA -0.358 4.189 4.550 -0.004 0.000 0.468 132 Y C 1.807 177.590 175.900 -0.195 0.000 1.176 132 Y CA 1.387 59.234 58.100 -0.421 0.000 2.599 132 Y CB -1.773 36.429 38.460 -0.430 0.000 1.207 132 Y HN 0.721 nan 8.280 nan 0.000 0.627 133 D N -0.259 120.196 120.400 0.092 0.000 2.351 133 D HA -0.028 4.610 4.640 -0.003 0.000 0.216 133 D C 1.419 177.706 176.300 -0.022 0.000 0.968 133 D CA 1.540 55.602 54.000 0.104 0.000 0.899 133 D CB -0.288 40.572 40.800 0.100 0.000 0.907 133 D HN 0.326 nan 8.370 nan 0.000 0.514 134 S N -0.285 115.340 115.700 -0.124 0.000 2.554 134 S HA 0.228 4.696 4.470 -0.003 0.000 0.226 134 S C 1.050 175.551 174.600 -0.165 0.000 0.980 134 S CA -0.376 57.729 58.200 -0.158 0.000 0.939 134 S CB 0.866 63.927 63.200 -0.231 0.000 0.832 134 S HN 0.243 nan 8.310 nan 0.000 0.486 135 G N 1.034 109.737 108.800 -0.162 0.000 2.484 135 G HA2 0.223 4.181 3.960 -0.003 0.000 0.235 135 G HA3 0.223 4.181 3.960 -0.003 0.000 0.235 135 G C 0.777 175.578 174.900 -0.164 0.000 1.282 135 G CA -0.390 44.611 45.100 -0.166 0.000 0.857 135 G HN 0.397 nan 8.290 nan 0.000 0.571 136 L N 1.119 122.232 121.223 -0.183 0.000 2.265 136 L HA -0.014 4.324 4.340 -0.003 0.000 0.215 136 L C 1.990 178.680 176.870 -0.301 0.000 1.117 136 L CA 0.658 55.360 54.840 -0.230 0.000 0.782 136 L CB -0.291 41.602 42.059 -0.276 0.000 0.914 136 L HN 0.451 nan 8.230 nan 0.000 0.441 137 L N 0.707 121.700 121.223 -0.383 0.000 2.688 137 L HA 0.075 4.413 4.340 -0.003 0.000 0.234 137 L C 0.941 177.567 176.870 -0.407 0.000 1.192 137 L CA -0.345 54.188 54.840 -0.512 0.000 0.984 137 L CB -0.612 40.915 42.059 -0.888 0.000 1.232 137 L HN 0.389 nan 8.230 nan 0.000 0.465 138 Q N 0.067 119.726 119.800 -0.234 0.000 2.386 138 Q HA 0.258 4.596 4.340 -0.003 0.000 0.282 138 Q C 0.971 176.920 176.000 -0.084 0.000 1.050 138 Q CA 0.628 56.356 55.803 -0.125 0.000 0.918 138 Q CB 0.624 29.315 28.738 -0.079 0.000 1.266 138 Q HN 0.284 nan 8.270 nan 0.000 0.423 139 G N 1.730 110.516 108.800 -0.023 0.000 2.234 139 G HA2 -0.246 3.712 3.960 -0.003 0.000 0.235 139 G HA3 -0.246 3.712 3.960 -0.003 0.000 0.235 139 G C -0.163 174.774 174.900 0.062 0.000 0.997 139 G CA 0.120 45.228 45.100 0.014 0.000 0.623 139 G HN 0.565 nan 8.290 nan 0.000 0.514 140 K N 0.306 120.741 120.400 0.059 0.000 2.098 140 K HA 0.727 5.045 4.320 -0.003 0.000 0.261 140 K C 0.094 176.916 176.600 0.369 0.000 0.987 140 K CA -0.528 55.880 56.287 0.202 0.000 0.916 140 K CB 1.437 34.043 32.500 0.177 0.000 1.039 140 K HN 0.193 nan 8.250 nan 0.000 0.455 141 L N 1.340 122.777 121.223 0.356 0.000 2.331 141 L HA 0.646 4.983 4.340 -0.003 0.000 0.275 141 L C -0.341 176.632 176.870 0.173 0.000 1.022 141 L CA -0.806 54.185 54.840 0.250 0.000 0.812 141 L CB 1.804 43.941 42.059 0.131 0.000 1.257 141 L HN 0.712 nan 8.230 nan 0.000 0.435 142 A N 3.290 126.120 122.820 0.016 0.000 2.475 142 A HA 0.879 5.197 4.320 -0.003 0.000 0.301 142 A C -1.500 176.063 177.584 -0.036 0.000 1.059 142 A CA -0.485 51.455 52.037 -0.161 0.000 0.710 142 A CB 2.017 20.704 19.000 -0.522 0.000 1.288 142 A HN 0.674 nan 8.150 nan 0.000 0.408 143 L N 1.895 123.140 121.223 0.036 0.000 2.493 143 L HA 0.587 4.925 4.340 -0.003 0.000 0.265 143 L C -1.861 175.107 176.870 0.163 0.000 0.954 143 L CA -0.670 54.210 54.840 0.068 0.000 0.844 143 L CB 1.644 43.739 42.059 0.061 0.000 1.302 143 L HN 0.712 nan 8.230 nan 0.000 0.405 144 L N 3.730 125.021 121.223 0.114 0.000 2.264 144 L HA 0.421 4.759 4.340 -0.003 0.000 0.289 144 L C 0.142 176.962 176.870 -0.084 0.000 1.044 144 L CA -0.193 54.734 54.840 0.145 0.000 0.807 144 L CB 1.611 43.769 42.059 0.164 0.000 1.192 144 L HN 0.553 nan 8.230 nan 0.000 0.425 145 S N 3.634 119.221 115.700 -0.188 0.000 2.528 145 S HA 0.554 5.022 4.470 -0.003 0.000 0.303 145 S C -0.467 173.753 174.600 -0.632 0.000 1.123 145 S CA -0.572 57.334 58.200 -0.490 0.000 1.138 145 S CB 0.363 63.203 63.200 -0.600 0.000 0.984 145 S HN 0.302 nan 8.310 nan 0.000 0.474 146 V N 4.528 124.041 119.914 -0.668 0.000 2.547 146 V HA 0.674 4.792 4.120 -0.003 0.000 0.299 146 V C 0.553 176.331 176.094 -0.526 0.000 1.040 146 V CA -0.840 60.980 62.300 -0.800 0.000 0.913 146 V CB 1.747 33.164 31.823 -0.677 0.000 0.992 146 V HN 0.874 nan 8.190 nan 0.000 0.449 147 T N 0.143 114.456 114.554 -0.401 0.000 2.888 147 T HA 0.826 5.174 4.350 -0.003 0.000 0.284 147 T C -0.208 174.379 174.700 -0.189 0.000 1.017 147 T CA -0.341 61.635 62.100 -0.208 0.000 1.022 147 T CB 1.894 70.767 68.868 0.009 0.000 1.013 147 T HN 0.960 nan 8.240 nan 0.000 0.465 148 T N -1.508 112.961 114.554 -0.141 0.000 2.864 148 T HA 0.713 5.061 4.350 -0.003 0.000 0.289 148 T C 1.110 175.831 174.700 0.036 0.000 1.082 148 T CA -0.304 61.768 62.100 -0.046 0.000 1.009 148 T CB 1.423 70.289 68.868 -0.003 0.000 1.234 148 T HN 0.780 nan 8.240 nan 0.000 0.526 149 G N -0.431 108.418 108.800 0.081 0.000 2.576 149 G HA2 0.462 4.420 3.960 -0.003 0.000 0.210 149 G HA3 0.462 4.420 3.960 -0.003 0.000 0.210 149 G C 0.769 175.734 174.900 0.108 0.000 1.143 149 G CA 0.059 45.192 45.100 0.055 0.000 0.819 149 G HN 1.085 nan 8.290 nan 0.000 0.534 150 G N 0.576 109.510 108.800 0.222 0.000 2.503 150 G HA2 0.422 4.380 3.960 -0.003 0.000 0.257 150 G HA3 0.422 4.380 3.960 -0.003 0.000 0.257 150 G C 0.477 175.563 174.900 0.311 0.000 1.214 150 G CA 0.508 45.731 45.100 0.206 0.000 0.839 150 G HN 0.431 nan 8.290 nan 0.000 0.559 151 T N -1.313 113.314 114.554 0.122 0.000 2.816 151 T HA 0.474 4.822 4.350 -0.003 0.000 0.282 151 T C 1.781 176.404 174.700 -0.128 0.000 0.993 151 T CA 0.276 62.404 62.100 0.047 0.000 0.994 151 T CB 1.425 70.268 68.868 -0.043 0.000 1.025 151 T HN 0.851 nan 8.240 nan 0.000 0.529 152 A N 0.567 123.058 122.820 -0.548 0.000 1.908 152 A HA -0.109 4.209 4.320 -0.003 0.000 0.218 152 A C 2.361 179.669 177.584 -0.460 0.000 1.181 152 A CA 1.462 52.838 52.037 -1.101 0.000 0.627 152 A CB -0.955 17.486 19.000 -0.932 0.000 0.818 152 A HN 0.928 nan 8.150 nan 0.000 0.445 153 E N -0.484 119.553 120.200 -0.272 0.000 2.058 153 E HA -0.219 4.129 4.350 -0.003 0.000 0.194 153 E C 2.069 178.586 176.600 -0.139 0.000 0.997 153 E CA 1.630 57.928 56.400 -0.168 0.000 0.801 153 E CB -0.366 29.262 29.700 -0.121 0.000 0.746 153 E HN 0.742 nan 8.360 nan 0.000 0.450 154 M N -0.515 118.994 119.600 -0.152 0.000 2.213 154 M HA -0.178 4.300 4.480 -0.003 0.000 0.263 154 M C 0.712 176.867 176.300 -0.240 0.000 1.062 154 M CA 1.124 56.308 55.300 -0.194 0.000 1.105 154 M CB -0.158 32.289 32.600 -0.255 0.000 1.385 154 M HN 0.006 nan 8.290 nan 0.000 0.417 155 Y N 1.151 121.411 120.300 -0.068 0.000 2.960 155 Y HA 0.163 4.712 4.550 -0.001 0.000 0.393 155 Y C 0.713 176.535 175.900 -0.130 0.000 1.118 155 Y CA -0.494 57.587 58.100 -0.031 0.000 1.850 155 Y CB -0.829 37.688 38.460 0.097 0.000 1.827 155 Y HN 0.081 nan 8.280 nan 0.000 0.463 156 T N -4.717 109.824 114.554 -0.023 0.000 2.930 156 T HA 0.294 4.642 4.350 -0.003 0.000 0.290 156 T C 1.145 175.813 174.700 -0.054 0.000 1.052 156 T CA -1.115 60.937 62.100 -0.081 0.000 1.017 156 T CB 2.300 71.116 68.868 -0.087 0.000 1.137 156 T HN 0.171 nan 8.240 nan 0.000 0.511 157 K N 0.370 120.724 120.400 -0.076 0.000 2.059 157 K HA -0.175 4.143 4.320 -0.003 0.000 0.212 157 K C 1.928 178.572 176.600 0.073 0.000 1.050 157 K CA 2.268 58.569 56.287 0.023 0.000 0.927 157 K CB -0.739 31.775 32.500 0.024 0.000 0.714 157 K HN 0.855 nan 8.250 nan 0.000 0.447 158 T N -2.253 112.316 114.554 0.024 0.000 3.129 158 T HA 0.181 4.529 4.350 -0.003 0.000 0.251 158 T C 0.794 175.503 174.700 0.015 0.000 1.117 158 T CA -0.104 62.011 62.100 0.025 0.000 1.034 158 T CB 0.319 69.190 68.868 0.004 0.000 0.968 158 T HN 0.214 nan 8.240 nan 0.000 0.526 159 G N 0.443 109.249 108.800 0.009 0.000 2.599 159 G HA2 0.384 4.342 3.960 -0.003 0.000 0.264 159 G HA3 0.384 4.342 3.960 -0.003 0.000 0.264 159 G C 1.018 175.928 174.900 0.016 0.000 1.200 159 G CA -0.218 44.875 45.100 -0.012 0.000 0.896 159 G HN 0.126 nan 8.290 nan 0.000 0.536 160 V N 0.416 120.323 119.914 -0.011 0.000 2.515 160 V HA -0.147 3.971 4.120 -0.003 0.000 0.250 160 V C 2.026 178.162 176.094 0.069 0.000 1.058 160 V CA 2.308 64.618 62.300 0.017 0.000 1.064 160 V CB -0.645 31.172 31.823 -0.010 0.000 0.675 160 V HN 0.752 nan 8.190 nan 0.000 0.461 161 N N -0.507 118.206 118.700 0.023 0.000 2.353 161 N HA 0.328 5.065 4.740 -0.003 0.000 0.185 161 N C 0.743 176.471 175.510 0.363 0.000 1.098 161 N CA 0.437 53.593 53.050 0.177 0.000 0.872 161 N CB 0.411 38.693 38.487 -0.342 0.000 0.970 161 N HN 0.663 nan 8.380 nan 0.000 0.467 162 G N 1.611 110.563 108.800 0.254 0.000 2.796 162 G HA2 -0.261 3.697 3.960 -0.003 0.000 0.571 162 G HA3 -0.261 3.697 3.960 -0.003 0.000 0.571 162 G C -0.953 174.019 174.900 0.119 0.000 1.370 162 G CA -0.709 44.600 45.100 0.349 0.000 0.856 162 G HN 0.277 nan 8.290 nan 0.000 0.538 163 D N -0.433 119.719 120.400 -0.414 0.000 2.414 163 D HA 0.438 5.075 4.640 -0.003 0.000 0.242 163 D C 2.070 178.110 176.300 -0.432 0.000 1.129 163 D CA 1.016 54.647 54.000 -0.614 0.000 0.885 163 D CB 0.917 41.062 40.800 -1.092 0.000 1.198 163 D HN 0.957 nan 8.370 nan 0.000 0.437 164 S N 3.627 119.161 115.700 -0.277 0.000 2.383 164 S HA -0.240 4.228 4.470 -0.003 0.000 0.229 164 S C 1.753 175.760 174.600 -0.989 0.000 1.030 164 S CA 0.767 58.632 58.200 -0.559 0.000 1.002 164 S CB -0.248 62.783 63.200 -0.281 0.000 0.829 164 S HN 0.565 nan 8.310 nan 0.000 0.467 165 R N -0.261 119.862 120.500 -0.628 0.000 2.152 165 R HA -0.048 4.290 4.340 -0.003 0.000 0.232 165 R C 1.949 178.177 176.300 -0.119 0.000 1.117 165 R CA 1.382 57.219 56.100 -0.438 0.000 0.981 165 R CB -0.514 29.433 30.300 -0.588 0.000 0.870 165 R HN 0.477 nan 8.270 nan 0.000 0.451 166 Y N 0.566 120.807 120.300 -0.099 0.000 2.128 166 Y HA -0.235 4.312 4.550 -0.005 0.000 0.284 166 Y C 2.082 178.201 175.900 0.364 0.000 1.154 166 Y CA 0.837 59.084 58.100 0.245 0.000 1.149 166 Y CB -1.060 37.614 38.460 0.357 0.000 0.976 166 Y HN 0.120 nan 8.280 nan 0.000 0.505 167 F N -1.590 118.627 119.950 0.444 0.000 2.661 167 F HA 0.110 4.635 4.527 -0.004 0.000 0.298 167 F C 1.467 177.475 175.800 0.346 0.000 1.137 167 F CA 0.391 58.619 58.000 0.381 0.000 1.454 167 F CB -1.428 37.662 39.000 0.150 0.000 1.103 167 F HN -0.074 nan 8.300 nan 0.000 0.577 168 L N -0.532 120.840 121.223 0.248 0.000 2.313 168 L HA -0.107 4.230 4.340 -0.003 0.000 0.214 168 L C 2.513 179.659 176.870 0.459 0.000 1.119 168 L CA 0.477 55.526 54.840 0.350 0.000 0.809 168 L CB -0.765 41.431 42.059 0.229 0.000 0.933 168 L HN 0.509 nan 8.230 nan 0.000 0.449 169 W N 3.151 124.616 121.300 0.275 0.000 2.301 169 W HA -0.228 4.430 4.660 -0.003 0.000 0.325 169 W C -0.724 175.887 176.519 0.153 0.000 1.250 169 W CA 1.996 59.372 57.345 0.051 0.000 1.261 169 W CB -1.417 28.177 29.460 0.223 0.000 1.157 169 W HN 0.104 nan 8.180 nan 0.000 0.473 170 P HA -0.198 nan 4.420 nan 0.000 0.216 170 P C 1.815 179.096 177.300 -0.032 0.000 1.150 170 P CA 2.197 65.322 63.100 0.041 0.000 0.837 170 P CB -0.372 31.438 31.700 0.183 0.000 0.786 171 L N -1.254 119.999 121.223 0.050 0.000 2.034 171 L HA -0.117 4.221 4.340 -0.003 0.000 0.203 171 L C 2.665 179.520 176.870 -0.025 0.000 1.074 171 L CA 1.415 56.247 54.840 -0.014 0.000 0.748 171 L CB -1.159 40.918 42.059 0.030 0.000 0.905 171 L HN -0.074 nan 8.230 nan 0.000 0.439 172 Q N -0.969 118.867 119.800 0.060 0.000 2.046 172 Q HA -0.230 4.108 4.340 -0.003 0.000 0.200 172 Q C 2.092 178.140 176.000 0.080 0.000 0.975 172 Q CA 1.910 57.763 55.803 0.083 0.000 0.836 172 Q CB -0.139 28.716 28.738 0.196 0.000 0.896 172 Q HN 0.511 nan 8.270 nan 0.000 0.428 173 H N -0.535 118.422 119.070 -0.190 0.000 2.337 173 H HA 0.097 4.651 4.556 -0.003 0.000 0.311 173 H C 2.020 177.247 175.328 -0.169 0.000 1.054 173 H CA 1.414 57.297 56.048 -0.275 0.000 1.385 173 H CB -0.321 28.787 29.762 -1.090 0.000 1.437 173 H HN 0.218 nan 8.280 nan 0.000 0.553 174 G N -1.259 107.310 108.800 -0.384 0.000 2.448 174 G HA2 -0.189 3.769 3.960 -0.003 0.000 0.219 174 G HA3 -0.189 3.769 3.960 -0.003 0.000 0.219 174 G C 1.166 175.889 174.900 -0.295 0.000 1.127 174 G CA 1.486 46.388 45.100 -0.331 0.000 0.766 174 G HN 0.498 nan 8.290 nan 0.000 0.552 175 T N -0.061 114.402 114.554 -0.152 0.000 3.238 175 T HA 0.199 4.547 4.350 -0.003 0.000 0.242 175 T C 2.343 177.107 174.700 0.106 0.000 0.980 175 T CA 0.019 62.077 62.100 -0.070 0.000 1.235 175 T CB -0.202 68.618 68.868 -0.081 0.000 1.069 175 T HN 0.058 nan 8.240 nan 0.000 0.407 176 L N 0.788 122.082 121.223 0.119 0.000 1.961 176 L HA -0.099 4.238 4.340 -0.003 0.000 0.210 176 L C 2.634 179.749 176.870 0.407 0.000 1.072 176 L CA 1.907 56.925 54.840 0.296 0.000 0.749 176 L CB -0.804 41.312 42.059 0.095 0.000 0.889 176 L HN 0.457 nan 8.230 nan 0.000 0.432 177 H N -0.701 118.470 119.070 0.168 0.000 2.387 177 H HA -0.274 4.279 4.556 -0.004 0.000 0.299 177 H C 2.272 177.692 175.328 0.154 0.000 1.099 177 H CA 1.667 57.823 56.048 0.180 0.000 1.315 177 H CB 0.054 29.915 29.762 0.166 0.000 1.380 177 H HN 0.246 nan 8.280 nan 0.000 0.513 178 F N 0.924 120.800 119.950 -0.123 0.000 2.154 178 F HA -0.246 4.279 4.527 -0.003 0.000 0.301 178 F C 2.134 177.779 175.800 -0.260 0.000 1.087 178 F CA 1.459 59.106 58.000 -0.589 0.000 1.274 178 F CB -0.441 38.123 39.000 -0.727 0.000 1.009 178 F HN 0.229 nan 8.300 nan 0.000 0.485 179 C N 0.587 119.920 119.300 0.055 0.000 2.613 179 C HA 0.415 4.873 4.460 -0.003 0.000 0.273 179 C C 1.893 176.814 174.990 -0.115 0.000 1.304 179 C CA 0.641 59.665 59.018 0.011 0.000 1.702 179 C CB -1.192 26.633 27.740 0.142 0.000 1.792 179 C HN 0.882 nan 8.230 nan 0.000 0.588 180 G N -0.056 108.736 108.800 -0.012 0.000 2.175 180 G HA2 -0.239 3.718 3.960 -0.003 0.000 0.244 180 G HA3 -0.239 3.718 3.960 -0.003 0.000 0.244 180 G C -0.014 174.906 174.900 0.033 0.000 0.982 180 G CA -0.450 44.647 45.100 -0.005 0.000 0.641 180 G HN 0.389 nan 8.290 nan 0.000 0.527 181 F N 1.436 121.448 119.950 0.104 0.000 2.506 181 F HA 0.478 5.003 4.527 -0.003 0.000 0.351 181 F C 1.133 176.959 175.800 0.043 0.000 1.136 181 F CA 0.021 58.073 58.000 0.087 0.000 1.298 181 F CB 0.742 39.813 39.000 0.118 0.000 1.145 181 F HN -0.209 nan 8.300 nan 0.000 0.593 182 K N 2.679 123.235 120.400 0.260 0.000 2.211 182 K HA 0.389 4.707 4.320 -0.003 0.000 0.275 182 K C -0.963 175.679 176.600 0.069 0.000 1.024 182 K CA -0.481 55.856 56.287 0.084 0.000 0.887 182 K CB 1.558 34.096 32.500 0.064 0.000 1.084 182 K HN 0.274 nan 8.250 nan 0.000 0.463 183 V N 5.408 125.301 119.914 -0.035 0.000 2.383 183 V HA 0.274 4.392 4.120 -0.003 0.000 0.275 183 V C 0.677 176.700 176.094 -0.118 0.000 1.036 183 V CA -0.759 61.498 62.300 -0.071 0.000 0.889 183 V CB 0.754 32.509 31.823 -0.114 0.000 0.985 183 V HN 0.533 nan 8.190 nan 0.000 0.459 184 L N 3.586 124.763 121.223 -0.076 0.000 2.439 184 L HA 0.568 4.906 4.340 -0.003 0.000 0.261 184 L C 1.058 177.878 176.870 -0.083 0.000 1.153 184 L CA -0.465 54.331 54.840 -0.072 0.000 0.808 184 L CB 0.774 42.805 42.059 -0.047 0.000 1.126 184 L HN 0.752 nan 8.230 nan 0.000 0.460 185 A N 3.417 126.205 122.820 -0.053 0.000 2.565 185 A HA 0.219 4.537 4.320 -0.003 0.000 0.237 185 A C -2.075 175.514 177.584 0.009 0.000 1.053 185 A CA -0.703 51.333 52.037 -0.002 0.000 0.755 185 A CB -0.796 18.245 19.000 0.069 0.000 0.980 185 A HN 0.458 nan 8.150 nan 0.000 0.506 186 P HA 0.162 nan 4.420 nan 0.000 0.272 186 P C -0.825 176.428 177.300 -0.078 0.000 1.223 186 P CA -0.141 62.944 63.100 -0.026 0.000 0.784 186 P CB 0.706 32.402 31.700 -0.006 0.000 0.923 187 Q N 1.763 121.446 119.800 -0.196 0.000 2.425 187 Q HA 0.449 4.787 4.340 -0.003 0.000 0.254 187 Q C -1.330 174.431 176.000 -0.398 0.000 1.032 187 Q CA -0.307 55.312 55.803 -0.307 0.000 0.798 187 Q CB -0.264 28.104 28.738 -0.617 0.000 1.210 187 Q HN 0.234 nan 8.270 nan 0.000 0.491 188 I N 2.255 122.605 120.570 -0.366 0.000 2.330 188 I HA 0.315 4.482 4.170 -0.003 0.000 0.289 188 I C -0.369 175.405 176.117 -0.571 0.000 1.001 188 I CA -0.031 60.923 61.300 -0.576 0.000 1.193 188 I CB 2.016 39.507 38.000 -0.849 0.000 1.345 188 I HN 0.455 nan 8.210 nan 0.000 0.461 189 S N 6.726 122.152 115.700 -0.456 0.000 2.466 189 S HA 0.456 4.924 4.470 -0.003 0.000 0.313 189 S C -0.287 174.164 174.600 -0.248 0.000 1.078 189 S CA -0.478 57.601 58.200 -0.201 0.000 1.115 189 S CB -0.360 62.888 63.200 0.081 0.000 1.006 189 S HN 0.219 nan 8.310 nan 0.000 0.487 190 F N 2.181 122.095 119.950 -0.059 0.000 2.495 190 F HA 0.313 4.839 4.527 -0.002 0.000 0.365 190 F C 1.287 177.034 175.800 -0.088 0.000 1.090 190 F CA -0.421 57.549 58.000 -0.050 0.000 1.235 190 F CB 0.107 39.101 39.000 -0.009 0.000 1.119 190 F HN 0.740 nan 8.300 nan 0.000 0.562 191 A N 4.689 127.584 122.820 0.125 0.000 2.103 191 A HA -0.201 4.117 4.320 -0.003 0.000 0.269 191 A C -1.468 176.041 177.584 -0.125 0.000 1.346 191 A CA 0.287 52.332 52.037 0.012 0.000 0.755 191 A CB -1.372 17.662 19.000 0.057 0.000 1.146 191 A HN 0.606 nan 8.150 nan 0.000 0.330 192 P HA -0.141 nan 4.420 nan 0.000 0.223 192 P C 1.029 178.131 177.300 -0.330 0.000 1.151 192 P CA 1.398 64.163 63.100 -0.559 0.000 0.787 192 P CB 0.152 31.055 31.700 -1.329 0.000 0.788 193 E N -0.284 119.799 120.200 -0.195 0.000 2.152 193 E HA -0.042 4.306 4.350 -0.003 0.000 0.192 193 E C 2.083 178.636 176.600 -0.079 0.000 0.983 193 E CA 0.724 57.060 56.400 -0.107 0.000 0.818 193 E CB -0.294 29.370 29.700 -0.059 0.000 0.758 193 E HN 0.317 nan 8.360 nan 0.000 0.467 194 I N 0.913 121.438 120.570 -0.074 0.000 2.852 194 I HA 0.006 4.174 4.170 -0.003 0.000 0.264 194 I C 1.237 177.321 176.117 -0.055 0.000 1.179 194 I CA -0.361 60.910 61.300 -0.050 0.000 1.480 194 I CB 0.012 37.993 38.000 -0.032 0.000 1.111 194 I HN -0.040 nan 8.210 nan 0.000 0.441 195 A N 1.165 123.936 122.820 -0.081 0.000 2.448 195 A HA 0.265 4.583 4.320 -0.003 0.000 0.239 195 A C 0.722 178.272 177.584 -0.057 0.000 1.080 195 A CA 0.032 52.026 52.037 -0.072 0.000 0.779 195 A CB 0.083 19.018 19.000 -0.108 0.000 1.026 195 A HN 0.386 nan 8.150 nan 0.000 0.499 196 S N -0.128 115.551 115.700 -0.034 0.000 2.669 196 S HA 0.293 4.761 4.470 -0.003 0.000 0.270 196 S C 0.897 175.490 174.600 -0.012 0.000 1.225 196 S CA 0.375 58.563 58.200 -0.020 0.000 0.991 196 S CB 1.058 64.252 63.200 -0.010 0.000 0.987 196 S HN 0.791 nan 8.310 nan 0.000 0.552 197 E N 0.882 121.082 120.200 -0.000 0.000 2.065 197 E HA -0.229 4.119 4.350 -0.003 0.000 0.201 197 E C 1.627 178.243 176.600 0.027 0.000 1.016 197 E CA 2.124 58.533 56.400 0.015 0.000 0.818 197 E CB -0.450 29.260 29.700 0.016 0.000 0.749 197 E HN 0.759 nan 8.360 nan 0.000 0.453 198 E N 0.343 120.555 120.200 0.021 0.000 2.110 198 E HA -0.151 4.197 4.350 -0.003 0.000 0.193 198 E C 1.979 178.599 176.600 0.033 0.000 0.988 198 E CA 1.375 57.791 56.400 0.027 0.000 0.804 198 E CB -0.116 29.595 29.700 0.019 0.000 0.745 198 E HN 0.449 nan 8.360 nan 0.000 0.458 199 E N -0.062 120.151 120.200 0.022 0.000 2.106 199 E HA -0.114 4.234 4.350 -0.003 0.000 0.192 199 E C 2.110 178.735 176.600 0.042 0.000 0.984 199 E CA 0.630 57.043 56.400 0.023 0.000 0.806 199 E CB -0.035 29.665 29.700 -0.001 0.000 0.750 199 E HN 0.150 nan 8.360 nan 0.000 0.458 200 R N 0.914 121.436 120.500 0.037 0.000 2.092 200 R HA -0.061 4.277 4.340 -0.003 0.000 0.231 200 R C 2.173 178.613 176.300 0.233 0.000 1.119 200 R CA 0.946 57.109 56.100 0.106 0.000 0.970 200 R CB -0.085 30.254 30.300 0.065 0.000 0.864 200 R HN 0.060 nan 8.270 nan 0.000 0.440 201 K N -0.251 120.232 120.400 0.138 0.000 2.148 201 K HA -0.046 4.272 4.320 -0.003 0.000 0.204 201 K C 2.118 178.781 176.600 0.105 0.000 1.050 201 K CA 1.187 57.542 56.287 0.114 0.000 0.942 201 K CB -0.120 32.423 32.500 0.071 0.000 0.724 201 K HN 0.251 nan 8.250 nan 0.000 0.446 202 G N 1.128 109.985 108.800 0.095 0.000 2.408 202 G HA2 -0.215 3.743 3.960 -0.003 0.000 0.217 202 G HA3 -0.215 3.743 3.960 -0.003 0.000 0.217 202 G C 1.481 176.449 174.900 0.112 0.000 1.150 202 G CA 0.414 45.565 45.100 0.084 0.000 0.776 202 G HN 0.093 nan 8.290 nan 0.000 0.542 203 M N 0.111 119.805 119.600 0.156 0.000 2.117 203 M HA -0.059 4.419 4.480 -0.003 0.000 0.262 203 M C 2.692 179.110 176.300 0.196 0.000 1.065 203 M CA 0.991 56.412 55.300 0.201 0.000 1.114 203 M CB -0.284 32.505 32.600 0.316 0.000 1.361 203 M HN 0.123 nan 8.290 nan 0.000 0.408 204 V N 0.335 120.361 119.914 0.185 0.000 2.307 204 V HA -0.231 3.887 4.120 -0.003 0.000 0.245 204 V C 2.624 178.789 176.094 0.119 0.000 1.045 204 V CA 1.973 64.323 62.300 0.083 0.000 1.024 204 V CB -1.297 30.535 31.823 0.014 0.000 0.651 204 V HN 0.511 nan 8.190 nan 0.000 0.449 205 A N 0.096 122.972 122.820 0.093 0.000 1.940 205 A HA -0.134 4.184 4.320 -0.003 0.000 0.219 205 A C 2.402 180.035 177.584 0.082 0.000 1.176 205 A CA 2.110 54.187 52.037 0.066 0.000 0.631 205 A CB -0.746 18.284 19.000 0.051 0.000 0.814 205 A HN 0.586 nan 8.150 nan 0.000 0.446 206 A N -1.462 121.426 122.820 0.114 0.000 1.969 206 A HA -0.153 4.165 4.320 -0.003 0.000 0.218 206 A C 2.071 179.776 177.584 0.200 0.000 1.169 206 A CA 1.177 53.288 52.037 0.124 0.000 0.635 206 A CB -0.842 18.229 19.000 0.118 0.000 0.810 206 A HN 0.864 nan 8.150 nan 0.000 0.445 207 W N 1.633 122.908 121.300 -0.041 0.000 2.353 207 W HA -0.264 4.395 4.660 -0.003 0.000 0.319 207 W C 2.566 179.040 176.519 -0.075 0.000 1.207 207 W CA 1.933 59.236 57.345 -0.070 0.000 1.291 207 W CB -0.155 29.242 29.460 -0.104 0.000 1.159 207 W HN 0.499 nan 8.180 nan 0.000 0.478 208 S N 0.318 115.963 115.700 -0.092 0.000 2.383 208 S HA -0.366 4.102 4.470 -0.003 0.000 0.229 208 S C 1.798 176.283 174.600 -0.192 0.000 1.030 208 S CA 1.690 59.727 58.200 -0.273 0.000 1.002 208 S CB -1.082 62.028 63.200 -0.150 0.000 0.829 208 S HN 0.562 nan 8.310 nan 0.000 0.467 209 Q N 1.552 121.308 119.800 -0.074 0.000 2.061 209 Q HA -0.172 4.166 4.340 -0.003 0.000 0.204 209 Q C 2.518 178.479 176.000 -0.065 0.000 0.984 209 Q CA 1.471 57.245 55.803 -0.048 0.000 0.846 209 Q CB -0.190 28.549 28.738 0.002 0.000 0.902 209 Q HN 0.680 nan 8.270 nan 0.000 0.421 210 R N 0.088 120.562 120.500 -0.044 0.000 2.096 210 R HA -0.104 4.234 4.340 -0.003 0.000 0.235 210 R C 2.257 178.450 176.300 -0.178 0.000 1.127 210 R CA 1.028 57.100 56.100 -0.046 0.000 0.968 210 R CB -0.206 30.145 30.300 0.085 0.000 0.861 210 R HN 0.346 nan 8.270 nan 0.000 0.440 211 L N 0.650 121.663 121.223 -0.351 0.000 2.191 211 L HA -0.168 4.170 4.340 -0.003 0.000 0.212 211 L C 2.457 179.162 176.870 -0.276 0.000 1.103 211 L CA 1.213 55.777 54.840 -0.460 0.000 0.769 211 L CB -0.359 41.296 42.059 -0.674 0.000 0.908 211 L HN 0.334 nan 8.230 nan 0.000 0.438 212 Q N -0.458 119.236 119.800 -0.177 0.000 2.181 212 Q HA -0.182 4.156 4.340 -0.003 0.000 0.205 212 Q C 1.453 177.428 176.000 -0.042 0.000 0.980 212 Q CA 1.978 57.730 55.803 -0.085 0.000 0.862 212 Q CB -0.093 28.610 28.738 -0.058 0.000 0.905 212 Q HN 0.584 nan 8.270 nan 0.000 0.429 213 T N -3.103 111.410 114.554 -0.068 0.000 3.252 213 T HA 0.262 4.609 4.350 -0.003 0.000 0.286 213 T C 1.102 175.754 174.700 -0.080 0.000 1.013 213 T CA -0.402 61.682 62.100 -0.028 0.000 0.914 213 T CB -0.060 68.802 68.868 -0.009 0.000 1.131 213 T HN 0.172 nan 8.240 nan 0.000 0.529 214 I N -0.084 120.350 120.570 -0.227 0.000 2.361 214 I HA -0.045 4.123 4.170 -0.003 0.000 0.251 214 I C 1.411 177.312 176.117 -0.361 0.000 1.133 214 I CA 1.305 62.386 61.300 -0.364 0.000 1.413 214 I CB 0.083 37.719 38.000 -0.607 0.000 1.073 214 I HN 0.430 nan 8.210 nan 0.000 0.424 215 W N 0.925 122.208 121.300 -0.029 0.000 2.699 215 W HA -0.048 4.611 4.660 -0.003 0.000 0.249 215 W C 2.151 178.665 176.519 -0.009 0.000 1.280 215 W CA 0.192 57.527 57.345 -0.017 0.000 1.345 215 W CB -0.075 29.372 29.460 -0.021 0.000 1.128 215 W HN -0.044 nan 8.180 nan 0.000 0.642 216 K N 0.285 120.765 120.400 0.134 0.000 2.356 216 K HA 0.038 4.356 4.320 -0.003 0.000 0.195 216 K C 0.427 177.057 176.600 0.049 0.000 1.037 216 K CA 0.284 56.625 56.287 0.089 0.000 1.014 216 K CB 0.087 32.625 32.500 0.064 0.000 0.815 216 K HN 0.148 nan 8.250 nan 0.000 0.507 217 E N 1.515 121.726 120.200 0.017 0.000 2.408 217 E HA 0.019 4.367 4.350 -0.003 0.000 0.259 217 E C -0.177 176.432 176.600 0.014 0.000 1.110 217 E CA 0.181 56.582 56.400 0.003 0.000 0.929 217 E CB 0.651 30.332 29.700 -0.030 0.000 0.971 217 E HN 0.016 nan 8.360 nan 0.000 0.438 218 E N 2.171 122.377 120.200 0.010 0.000 2.212 218 E HA 0.319 4.666 4.350 -0.003 0.000 0.270 218 E C -2.094 174.498 176.600 -0.014 0.000 0.956 218 E CA -1.984 54.421 56.400 0.008 0.000 0.825 218 E CB 1.067 30.775 29.700 0.013 0.000 1.167 218 E HN 0.346 nan 8.360 nan 0.000 0.400 219 P HA 0.250 nan 4.420 nan 0.000 0.274 219 P C 0.191 177.422 177.300 -0.115 0.000 1.256 219 P CA -0.379 62.678 63.100 -0.071 0.000 0.795 219 P CB 0.631 32.294 31.700 -0.063 0.000 1.038 220 I N -2.520 117.914 120.570 -0.228 0.000 2.834 220 I HA 0.444 4.612 4.170 -0.003 0.000 0.305 220 I C -2.348 173.559 176.117 -0.350 0.000 1.008 220 I CA -2.908 58.171 61.300 -0.369 0.000 1.273 220 I CB 0.269 37.747 38.000 -0.871 0.000 1.432 220 I HN 0.036 nan 8.210 nan 0.000 0.557 221 P HA 0.175 nan 4.420 nan 0.000 0.266 221 P C -0.554 176.666 177.300 -0.133 0.000 1.586 221 P CA -0.334 62.706 63.100 -0.100 0.000 1.088 221 P CB 0.112 31.860 31.700 0.081 0.000 1.584 222 C N 4.828 124.036 119.300 -0.154 0.000 2.773 222 C HA 0.238 4.696 4.460 -0.003 0.000 0.442 222 C C 0.902 176.101 174.990 0.349 0.000 1.028 222 C CA 0.353 59.400 59.018 0.049 0.000 1.164 222 C CB -2.556 25.163 27.740 -0.036 0.000 1.593 222 C HN 0.625 nan 8.230 nan 0.000 0.557 223 T N 0.208 115.024 114.554 0.437 0.000 2.888 223 T HA 0.639 4.987 4.350 -0.003 0.000 0.288 223 T C 0.962 176.010 174.700 0.579 0.000 1.063 223 T CA -0.061 62.302 62.100 0.438 0.000 1.010 223 T CB 1.541 70.609 68.868 0.333 0.000 1.214 223 T HN 0.377 nan 8.240 nan 0.000 0.533 224 A N -0.023 123.029 122.820 0.386 0.000 1.972 224 A HA -0.111 4.207 4.320 -0.003 0.000 0.219 224 A C 2.173 179.916 177.584 0.265 0.000 1.169 224 A CA 1.804 53.957 52.037 0.193 0.000 0.635 224 A CB -1.462 17.599 19.000 0.100 0.000 0.810 224 A HN 1.051 nan 8.150 nan 0.000 0.446 225 H N -2.399 116.800 119.070 0.215 0.000 2.353 225 H HA -0.211 4.343 4.556 -0.003 0.000 0.300 225 H C 2.019 177.443 175.328 0.161 0.000 1.090 225 H CA 2.092 58.241 56.048 0.170 0.000 1.327 225 H CB -0.346 29.502 29.762 0.143 0.000 1.383 225 H HN 0.701 nan 8.280 nan 0.000 0.508 226 W N 1.463 122.808 121.300 0.075 0.000 2.355 226 W HA -0.203 4.456 4.660 -0.002 0.000 0.309 226 W C 2.416 178.786 176.519 -0.249 0.000 1.206 226 W CA 2.292 59.592 57.345 -0.075 0.000 1.284 226 W CB -0.470 28.970 29.460 -0.033 0.000 1.145 226 W HN 0.338 nan 8.180 nan 0.000 0.502 227 H N -2.006 117.089 119.070 0.042 0.000 2.363 227 H HA -0.040 4.513 4.556 -0.004 0.000 0.301 227 H C 1.494 176.412 175.328 -0.684 0.000 1.074 227 H CA 2.498 58.291 56.048 -0.425 0.000 1.354 227 H CB -0.617 28.711 29.762 -0.723 0.000 1.397 227 H HN 0.148 nan 8.280 nan 0.000 0.516 228 F N -2.165 117.848 119.950 0.105 0.000 2.712 228 F HA 0.339 4.864 4.527 -0.004 0.000 0.297 228 F C 2.049 177.820 175.800 -0.048 0.000 1.114 228 F CA 0.509 58.556 58.000 0.078 0.000 1.305 228 F CB 0.260 39.206 39.000 -0.090 0.000 1.086 228 F HN 0.308 nan 8.300 nan 0.000 0.599 229 G N 0.446 109.188 108.800 -0.098 0.000 5.426 229 G HA2 -0.385 3.573 3.960 -0.003 0.000 0.297 229 G HA3 -0.385 3.573 3.960 -0.003 0.000 0.297 229 G C 0.285 175.157 174.900 -0.046 0.000 1.422 229 G CA 0.729 45.644 45.100 -0.308 0.000 0.938 229 G HN 0.654 nan 8.290 nan 0.000 0.754 230 Q N 0.000 119.825 119.800 0.042 0.000 2.315 230 Q HA 0.000 4.338 4.340 -0.003 0.000 0.214 230 Q CA 0.000 55.841 55.803 0.064 0.000 1.022 230 Q CB 0.000 28.773 28.738 0.059 0.000 1.108 230 Q HN 0.000 nan 8.270 nan 0.000 0.481