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 3gam_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 0.000 177.396 177.584 -0.313 0.000 1.274 1 A CA 0.000 51.832 52.037 -0.342 0.000 0.836 1 A CB 0.000 18.844 19.000 -0.260 0.000 0.831 2 G N 1.652 110.298 108.800 -0.257 0.000 2.852 2 G HA2 0.467 4.433 3.960 0.009 0.000 0.280 2 G HA3 0.467 4.433 3.960 0.009 0.000 0.280 2 G C -0.310 174.428 174.900 -0.270 0.000 0.731 2 G CA 0.293 45.270 45.100 -0.204 0.000 2.037 2 G HN 0.365 nan 8.290 nan 0.000 0.560 3 K N 1.189 121.393 120.400 -0.328 0.000 2.426 3 K HA 0.410 4.736 4.320 0.009 0.000 0.251 3 K C -0.348 176.173 176.600 -0.131 0.000 0.941 3 K CA -0.716 55.337 56.287 -0.390 0.000 0.808 3 K CB 2.904 34.776 32.500 -1.047 0.000 1.265 3 K HN 0.268 nan 8.250 nan 0.000 0.432 4 K N 1.283 121.674 120.400 -0.016 0.000 2.244 4 K HA 0.518 4.843 4.320 0.009 0.000 0.260 4 K C -0.665 176.034 176.600 0.165 0.000 0.951 4 K CA -0.825 55.502 56.287 0.067 0.000 0.826 4 K CB 1.888 34.421 32.500 0.056 0.000 1.108 4 K HN 0.172 nan 8.250 nan 0.000 0.433 5 V N 3.899 123.904 119.914 0.152 0.000 2.540 5 V HA 0.365 4.490 4.120 0.009 0.000 0.302 5 V C -0.995 175.138 176.094 0.065 0.000 1.035 5 V CA -1.030 61.356 62.300 0.143 0.000 0.873 5 V CB 1.659 33.568 31.823 0.144 0.000 0.992 5 V HN 0.554 nan 8.190 nan 0.000 0.428 6 L N 6.402 127.644 121.223 0.031 0.000 2.305 6 L HA 0.666 5.012 4.340 0.009 0.000 0.284 6 L C -0.648 176.146 176.870 -0.126 0.000 1.013 6 L CA 0.115 54.941 54.840 -0.024 0.000 0.819 6 L CB 1.210 43.273 42.059 0.006 0.000 1.227 6 L HN 0.558 nan 8.230 nan 0.000 0.417 7 I N 5.961 126.460 120.570 -0.119 0.000 2.321 7 I HA 0.318 4.494 4.170 0.009 0.000 0.291 7 I C -0.549 175.439 176.117 -0.216 0.000 0.998 7 I CA -0.844 60.357 61.300 -0.164 0.000 1.227 7 I CB 1.606 39.562 38.000 -0.074 0.000 1.368 7 I HN 0.270 nan 8.210 nan 0.000 0.466 8 V N 7.430 127.095 119.914 -0.415 0.000 2.334 8 V HA 0.162 4.288 4.120 0.009 0.000 0.267 8 V C -0.613 175.381 176.094 -0.167 0.000 1.040 8 V CA -0.535 61.479 62.300 -0.477 0.000 0.866 8 V CB 0.491 31.701 31.823 -1.021 0.000 1.019 8 V HN 0.475 nan 8.190 nan 0.000 0.468 9 Y N 4.469 124.654 120.300 -0.192 0.000 2.352 9 Y HA 0.720 5.276 4.550 0.010 0.000 0.339 9 Y C 0.044 175.939 175.900 -0.008 0.000 0.992 9 Y CA -1.172 56.895 58.100 -0.055 0.000 1.100 9 Y CB 1.785 40.231 38.460 -0.023 0.000 1.192 9 Y HN 0.579 nan 8.280 nan 0.000 0.458 10 A N 6.575 129.151 122.820 -0.408 0.000 3.030 10 A HA 0.409 4.735 4.320 0.009 0.000 0.335 10 A C -1.631 175.856 177.584 -0.161 0.000 1.089 10 A CA -0.336 51.523 52.037 -0.296 0.000 0.807 10 A CB -0.172 18.691 19.000 -0.227 0.000 1.099 10 A HN 0.837 nan 8.150 nan 0.000 0.474 11 H N 0.569 119.364 119.070 -0.459 0.000 2.974 11 H HA 0.278 4.840 4.556 0.010 0.000 0.366 11 H C -0.039 175.120 175.328 -0.282 0.000 1.155 11 H CA -0.235 55.623 56.048 -0.317 0.000 1.186 11 H CB 1.983 31.563 29.762 -0.303 0.000 1.799 11 H HN 0.490 nan 8.280 nan 0.000 0.541 12 Q N 1.377 120.857 119.800 -0.534 0.000 2.378 12 Q HA -0.018 4.328 4.340 0.009 0.000 0.205 12 Q C -0.105 175.908 176.000 0.021 0.000 0.954 12 Q CA 0.725 56.269 55.803 -0.431 0.000 0.901 12 Q CB 0.506 28.877 28.738 -0.612 0.000 0.981 12 Q HN 0.345 nan 8.270 nan 0.000 0.483 13 E N 0.200 120.590 120.200 0.317 0.000 2.182 13 E HA 0.191 4.546 4.350 0.009 0.000 0.258 13 E C -2.210 174.505 176.600 0.193 0.000 0.879 13 E CA -2.682 53.852 56.400 0.223 0.000 0.754 13 E CB 1.191 31.017 29.700 0.211 0.000 1.162 13 E HN -0.213 nan 8.360 nan 0.000 0.419 14 P HA -0.141 nan 4.420 nan 0.000 0.219 14 P C 0.033 177.361 177.300 0.047 0.000 1.146 14 P CA 1.220 64.388 63.100 0.115 0.000 0.808 14 P CB 0.257 32.005 31.700 0.081 0.000 0.779 15 K N -0.231 120.192 120.400 0.038 0.000 2.437 15 K HA 0.110 4.435 4.320 0.009 0.000 0.198 15 K C 0.892 177.492 176.600 0.001 0.000 1.024 15 K CA -0.114 56.183 56.287 0.017 0.000 1.148 15 K CB 0.003 32.519 32.500 0.025 0.000 0.860 15 K HN 0.229 nan 8.250 nan 0.000 0.515 16 S N -0.508 115.161 115.700 -0.050 0.000 2.634 16 S HA 0.099 4.575 4.470 0.009 0.000 0.261 16 S C 0.889 175.450 174.600 -0.064 0.000 1.271 16 S CA -0.762 57.359 58.200 -0.131 0.000 0.985 16 S CB 0.446 63.286 63.200 -0.599 0.000 0.968 16 S HN 0.193 nan 8.310 nan 0.000 0.568 17 F N 1.604 121.447 119.950 -0.179 0.000 2.134 17 F HA -0.079 4.453 4.527 0.009 0.000 0.299 17 F C 2.194 177.915 175.800 -0.131 0.000 1.097 17 F CA 1.739 59.665 58.000 -0.123 0.000 1.264 17 F CB -0.688 38.251 39.000 -0.101 0.000 1.001 17 F HN 0.623 nan 8.300 nan 0.000 0.479 18 N N 0.428 119.030 118.700 -0.163 0.000 2.104 18 N HA -0.170 4.575 4.740 0.009 0.000 0.190 18 N C 2.107 177.619 175.510 0.004 0.000 1.024 18 N CA 1.475 54.452 53.050 -0.122 0.000 0.853 18 N CB -0.875 37.599 38.487 -0.022 0.000 1.008 18 N HN 0.473 nan 8.380 nan 0.000 0.424 19 G N 0.401 109.197 108.800 -0.007 0.000 2.418 19 G HA2 -0.198 3.767 3.960 0.009 0.000 0.217 19 G HA3 -0.198 3.767 3.960 0.009 0.000 0.217 19 G C 1.781 176.600 174.900 -0.135 0.000 1.158 19 G CA 0.850 45.944 45.100 -0.010 0.000 0.771 19 G HN 0.247 nan 8.290 nan 0.000 0.545 20 S N 0.485 116.099 115.700 -0.143 0.000 2.370 20 S HA -0.041 4.435 4.470 0.009 0.000 0.226 20 S C 2.306 176.801 174.600 -0.176 0.000 1.033 20 S CA 0.957 59.065 58.200 -0.154 0.000 1.011 20 S CB -0.260 62.852 63.200 -0.148 0.000 0.852 20 S HN 0.317 nan 8.310 nan 0.000 0.457 21 L N 1.333 122.391 121.223 -0.274 0.000 2.093 21 L HA -0.081 4.264 4.340 0.009 0.000 0.208 21 L C 2.697 179.585 176.870 0.030 0.000 1.085 21 L CA 1.079 55.833 54.840 -0.143 0.000 0.755 21 L CB -0.453 41.375 42.059 -0.385 0.000 0.904 21 L HN 0.224 nan 8.230 nan 0.000 0.435 22 K N 0.541 120.892 120.400 -0.082 0.000 2.057 22 K HA -0.171 4.154 4.320 0.009 0.000 0.206 22 K C 1.757 178.279 176.600 -0.130 0.000 1.050 22 K CA 1.477 57.690 56.287 -0.124 0.000 0.935 22 K CB -0.132 32.095 32.500 -0.455 0.000 0.715 22 K HN 0.300 nan 8.250 nan 0.000 0.439 23 N N 1.226 119.835 118.700 -0.152 0.000 2.188 23 N HA -0.144 4.601 4.740 0.009 0.000 0.184 23 N C 1.894 177.353 175.510 -0.084 0.000 1.018 23 N CA 1.543 54.521 53.050 -0.121 0.000 0.858 23 N CB -0.486 37.935 38.487 -0.110 0.000 0.989 23 N HN 0.276 nan 8.380 nan 0.000 0.426 24 V N -0.609 119.268 119.914 -0.062 0.000 2.427 24 V HA -0.015 4.111 4.120 0.009 0.000 0.248 24 V C 2.218 178.236 176.094 -0.127 0.000 1.051 24 V CA 1.750 64.007 62.300 -0.071 0.000 1.048 24 V CB -1.049 30.749 31.823 -0.041 0.000 0.666 24 V HN 0.185 nan 8.190 nan 0.000 0.456 25 A N 0.445 123.204 122.820 -0.101 0.000 1.877 25 A HA -0.098 4.228 4.320 0.009 0.000 0.216 25 A C 2.411 179.915 177.584 -0.134 0.000 1.186 25 A CA 2.422 54.347 52.037 -0.186 0.000 0.620 25 A CB -1.013 17.977 19.000 -0.017 0.000 0.822 25 A HN 0.512 nan 8.150 nan 0.000 0.443 26 V N 0.686 120.545 119.914 -0.092 0.000 2.261 26 V HA -0.264 3.862 4.120 0.009 0.000 0.246 26 V C 2.259 178.311 176.094 -0.071 0.000 1.047 26 V CA 2.361 64.616 62.300 -0.076 0.000 1.015 26 V CB -0.886 30.890 31.823 -0.078 0.000 0.642 26 V HN 0.510 nan 8.190 nan 0.000 0.446 27 D N -0.302 120.052 120.400 -0.076 0.000 2.104 27 D HA -0.203 4.443 4.640 0.009 0.000 0.194 27 D C 2.206 178.464 176.300 -0.070 0.000 0.994 27 D CA 1.787 55.748 54.000 -0.064 0.000 0.830 27 D CB -0.197 40.565 40.800 -0.063 0.000 0.959 27 D HN 0.533 nan 8.370 nan 0.000 0.452 28 E N 0.524 120.662 120.200 -0.102 0.000 2.072 28 E HA -0.058 4.298 4.350 0.009 0.000 0.190 28 E C 2.211 178.763 176.600 -0.079 0.000 0.982 28 E CA 0.663 56.997 56.400 -0.109 0.000 0.803 28 E CB -0.385 29.209 29.700 -0.177 0.000 0.755 28 E HN 0.240 nan 8.360 nan 0.000 0.453 29 L N 0.072 121.248 121.223 -0.079 0.000 2.109 29 L HA -0.069 4.276 4.340 0.009 0.000 0.207 29 L C 2.623 179.499 176.870 0.009 0.000 1.086 29 L CA 1.182 56.018 54.840 -0.007 0.000 0.760 29 L CB -0.545 41.517 42.059 0.005 0.000 0.910 29 L HN 0.167 nan 8.230 nan 0.000 0.437 30 S N 0.159 115.850 115.700 -0.016 0.000 2.368 30 S HA -0.247 4.229 4.470 0.009 0.000 0.225 30 S C 2.242 176.834 174.600 -0.014 0.000 1.030 30 S CA 1.373 59.565 58.200 -0.013 0.000 0.999 30 S CB -0.209 62.977 63.200 -0.023 0.000 0.844 30 S HN 0.345 nan 8.310 nan 0.000 0.459 31 R N 0.315 120.803 120.500 -0.021 0.000 2.127 31 R HA -0.063 4.283 4.340 0.009 0.000 0.238 31 R C 2.268 178.561 176.300 -0.012 0.000 1.134 31 R CA 1.754 57.841 56.100 -0.020 0.000 0.975 31 R CB -0.313 29.971 30.300 -0.028 0.000 0.865 31 R HN 0.545 nan 8.270 nan 0.000 0.447 32 Q N -1.295 118.505 119.800 -0.001 0.000 2.435 32 Q HA 0.031 4.376 4.340 0.009 0.000 0.207 32 Q C 0.822 176.819 176.000 -0.005 0.000 0.956 32 Q CA 0.788 56.599 55.803 0.012 0.000 0.917 32 Q CB 0.553 29.328 28.738 0.062 0.000 0.997 32 Q HN 0.708 nan 8.270 nan 0.000 0.497 33 G N -0.345 108.450 108.800 -0.009 0.000 2.179 33 G HA2 -0.239 3.726 3.960 0.009 0.000 0.220 33 G HA3 -0.239 3.726 3.960 0.009 0.000 0.220 33 G C 0.169 175.050 174.900 -0.032 0.000 0.990 33 G CA -0.199 44.886 45.100 -0.025 0.000 0.646 33 G HN 0.341 nan 8.290 nan 0.000 0.517 34 C N 1.580 120.875 119.300 -0.008 0.000 2.689 34 C HA 0.577 5.042 4.460 0.009 0.000 0.409 34 C C 1.307 176.300 174.990 0.005 0.000 1.293 34 C CA 0.313 59.330 59.018 -0.000 0.000 2.136 34 C CB 0.557 28.357 27.740 0.099 0.000 2.719 34 C HN 0.514 nan 8.230 nan 0.000 0.644 35 T N 2.385 116.941 114.554 0.003 0.000 2.794 35 T HA 0.454 4.810 4.350 0.009 0.000 0.296 35 T C -0.188 174.532 174.700 0.032 0.000 0.949 35 T CA -0.097 62.010 62.100 0.011 0.000 1.101 35 T CB 0.448 69.321 68.868 0.008 0.000 0.905 35 T HN 0.489 nan 8.240 nan 0.000 0.516 36 V N 3.800 123.727 119.914 0.023 0.000 2.656 36 V HA 0.629 4.755 4.120 0.009 0.000 0.307 36 V C -0.025 176.078 176.094 0.015 0.000 1.051 36 V CA -0.812 61.501 62.300 0.022 0.000 0.893 36 V CB 2.368 34.194 31.823 0.006 0.000 0.999 36 V HN 0.961 nan 8.190 nan 0.000 0.426 37 T N 3.186 117.749 114.554 0.016 0.000 2.893 37 T HA 0.696 5.051 4.350 0.009 0.000 0.293 37 T C -0.851 173.847 174.700 -0.002 0.000 1.027 37 T CA -0.543 61.566 62.100 0.016 0.000 0.988 37 T CB 2.032 70.923 68.868 0.038 0.000 1.043 37 T HN 0.370 nan 8.240 nan 0.000 0.461 38 V N 2.040 121.952 119.914 -0.004 0.000 2.540 38 V HA 0.518 4.643 4.120 0.009 0.000 0.302 38 V C -0.152 175.952 176.094 0.017 0.000 1.035 38 V CA -0.798 61.492 62.300 -0.017 0.000 0.873 38 V CB 2.109 33.906 31.823 -0.044 0.000 0.992 38 V HN 0.956 nan 8.190 nan 0.000 0.428 39 S N 3.029 118.731 115.700 0.003 0.000 2.423 39 S HA 0.237 4.713 4.470 0.009 0.000 0.317 39 S C -0.323 174.311 174.600 0.056 0.000 1.065 39 S CA -0.339 57.877 58.200 0.027 0.000 1.111 39 S CB 0.336 63.523 63.200 -0.023 0.000 0.968 39 S HN 0.834 nan 8.310 nan 0.000 0.474 40 D N 4.322 124.804 120.400 0.136 0.000 2.479 40 D HA 0.196 4.841 4.640 0.009 0.000 0.218 40 D C 1.111 177.512 176.300 0.170 0.000 1.131 40 D CA -0.388 53.771 54.000 0.265 0.000 0.916 40 D CB 0.229 41.203 40.800 0.289 0.000 1.022 40 D HN 0.388 nan 8.370 nan 0.000 0.515 41 L N 2.897 124.146 121.223 0.044 0.000 2.012 41 L HA -0.231 4.115 4.340 0.009 0.000 0.210 41 L C 1.682 178.572 176.870 0.033 0.000 1.073 41 L CA 1.058 55.886 54.840 -0.020 0.000 0.748 41 L CB -0.552 41.370 42.059 -0.229 0.000 0.891 41 L HN 0.432 nan 8.230 nan 0.000 0.431 42 Y N 0.087 120.424 120.300 0.063 0.000 2.181 42 Y HA -0.216 4.340 4.550 0.010 0.000 0.288 42 Y C 2.668 178.628 175.900 0.099 0.000 1.146 42 Y CA 1.249 59.391 58.100 0.070 0.000 1.164 42 Y CB -0.670 37.801 38.460 0.018 0.000 0.982 42 Y HN 0.129 nan 8.280 nan 0.000 0.515 43 A N -0.473 122.506 122.820 0.264 0.000 2.014 43 A HA -0.143 4.182 4.320 0.009 0.000 0.218 43 A C 2.024 179.709 177.584 0.167 0.000 1.163 43 A CA 1.444 53.601 52.037 0.199 0.000 0.652 43 A CB -0.715 18.397 19.000 0.186 0.000 0.808 43 A HN 0.467 nan 8.150 nan 0.000 0.449 44 M N -1.085 118.622 119.600 0.179 0.000 2.618 44 M HA 0.051 4.537 4.480 0.009 0.000 0.240 44 M C 0.730 177.128 176.300 0.163 0.000 1.123 44 M CA 0.362 55.768 55.300 0.176 0.000 1.060 44 M CB -0.174 32.564 32.600 0.229 0.000 1.535 44 M HN 0.449 nan 8.290 nan 0.000 0.507 45 N N 0.952 119.747 118.700 0.159 0.000 2.716 45 N HA -0.247 4.499 4.740 0.009 0.000 0.250 45 N C -0.697 174.874 175.510 0.101 0.000 1.033 45 N CA 0.173 53.297 53.050 0.124 0.000 0.727 45 N CB -1.336 37.203 38.487 0.086 0.000 0.950 45 N HN 0.348 nan 8.380 nan 0.000 0.541 46 F N 1.073 121.039 119.950 0.026 0.000 2.612 46 F HA 0.063 4.595 4.527 0.008 0.000 0.389 46 F C 1.016 176.827 175.800 0.019 0.000 1.055 46 F CA -0.087 57.934 58.000 0.036 0.000 1.232 46 F CB 0.426 39.460 39.000 0.057 0.000 1.044 46 F HN 0.224 nan 8.300 nan 0.000 0.560 47 E N 8.557 128.326 120.200 -0.720 0.000 2.265 47 E HA 0.175 4.531 4.350 0.009 0.000 0.272 47 E C -2.248 174.131 176.600 -0.368 0.000 1.067 47 E CA -1.803 54.330 56.400 -0.445 0.000 0.900 47 E CB 0.944 30.402 29.700 -0.404 0.000 1.017 47 E HN 0.307 nan 8.360 nan 0.000 0.431 48 P HA 0.105 nan 4.420 nan 0.000 0.245 48 P C -0.542 176.753 177.300 -0.007 0.000 1.199 48 P CA 0.201 63.330 63.100 0.049 0.000 0.807 48 P CB 0.459 32.205 31.700 0.076 0.000 1.002 49 R N 0.679 121.145 120.500 -0.056 0.000 2.390 49 R HA 0.560 4.905 4.340 0.009 0.000 0.291 49 R C 0.125 176.354 176.300 -0.119 0.000 1.070 49 R CA -0.477 55.577 56.100 -0.076 0.000 1.014 49 R CB 0.651 30.913 30.300 -0.064 0.000 1.007 49 R HN -0.047 nan 8.270 nan 0.000 0.466 50 A N 2.589 125.266 122.820 -0.238 0.000 2.391 50 A HA 0.313 4.638 4.320 0.009 0.000 0.316 50 A C 0.163 177.538 177.584 -0.347 0.000 1.381 50 A CA -0.357 51.344 52.037 -0.561 0.000 0.998 50 A CB 0.073 18.424 19.000 -1.081 0.000 1.147 50 A HN 0.784 nan 8.150 nan 0.000 0.545 51 T N -1.381 113.177 114.554 0.007 0.000 2.888 51 T HA 0.476 4.832 4.350 0.009 0.000 0.288 51 T C 0.535 175.366 174.700 0.218 0.000 1.063 51 T CA 0.077 62.234 62.100 0.094 0.000 1.010 51 T CB 1.379 70.229 68.868 -0.030 0.000 1.214 51 T HN 0.420 nan 8.240 nan 0.000 0.533 52 D N -0.112 120.152 120.400 -0.228 0.000 2.350 52 D HA -0.071 4.574 4.640 0.009 0.000 0.216 52 D C 1.339 177.568 176.300 -0.119 0.000 0.968 52 D CA 0.583 54.324 54.000 -0.433 0.000 0.894 52 D CB -0.165 39.996 40.800 -1.065 0.000 0.909 52 D HN 0.381 nan 8.370 nan 0.000 0.520 53 K N 0.368 120.730 120.400 -0.063 0.000 2.442 53 K HA -0.062 4.263 4.320 0.009 0.000 0.198 53 K C 0.662 177.275 176.600 0.022 0.000 1.042 53 K CA 0.562 56.833 56.287 -0.027 0.000 0.958 53 K CB -0.121 32.358 32.500 -0.035 0.000 0.766 53 K HN 0.276 nan 8.250 nan 0.000 0.474 54 D N 0.227 120.683 120.400 0.094 0.000 2.349 54 D HA 0.046 4.692 4.640 0.009 0.000 0.224 54 D C -0.002 176.334 176.300 0.061 0.000 1.029 54 D CA 0.329 54.389 54.000 0.100 0.000 0.879 54 D CB 0.142 41.074 40.800 0.219 0.000 0.906 54 D HN 0.122 nan 8.370 nan 0.000 0.528 55 I N -0.134 120.471 120.570 0.059 0.000 2.465 55 I HA 0.116 4.291 4.170 0.009 0.000 0.291 55 I C 1.330 177.458 176.117 0.019 0.000 1.014 55 I CA -0.294 61.029 61.300 0.039 0.000 1.093 55 I CB 2.239 40.282 38.000 0.071 0.000 1.267 55 I HN -0.268 nan 8.210 nan 0.000 0.431 56 T N 0.244 114.801 114.554 0.005 0.000 2.990 56 T HA 0.315 4.670 4.350 0.009 0.000 0.250 56 T C 0.845 175.542 174.700 -0.005 0.000 1.041 56 T CA 0.118 62.216 62.100 -0.004 0.000 1.010 56 T CB 0.041 68.904 68.868 -0.009 0.000 1.003 56 T HN 0.618 nan 8.240 nan 0.000 0.499 57 G N 1.175 109.973 108.800 -0.003 0.000 2.532 57 G HA2 0.484 4.449 3.960 0.009 0.000 0.291 57 G HA3 0.484 4.449 3.960 0.009 0.000 0.291 57 G C -0.455 174.447 174.900 0.003 0.000 1.349 57 G CA -0.649 44.448 45.100 -0.005 0.000 1.038 57 G HN 0.243 nan 8.290 nan 0.000 0.518 58 T N 0.737 115.291 114.554 0.000 0.000 2.934 58 T HA 0.168 4.523 4.350 0.009 0.000 0.306 58 T C 0.570 175.280 174.700 0.017 0.000 1.042 58 T CA 0.258 62.362 62.100 0.007 0.000 1.145 58 T CB 0.249 69.118 68.868 0.001 0.000 0.982 58 T HN 0.215 nan 8.240 nan 0.000 0.544 59 L N 2.771 124.015 121.223 0.036 0.000 2.397 59 L HA 0.197 4.543 4.340 0.009 0.000 0.271 59 L C 1.993 178.885 176.870 0.037 0.000 1.148 59 L CA -0.368 54.508 54.840 0.060 0.000 0.825 59 L CB 0.858 42.988 42.059 0.118 0.000 1.117 59 L HN 0.798 nan 8.230 nan 0.000 0.456 60 S N 2.057 117.771 115.700 0.023 0.000 2.382 60 S HA -0.145 4.330 4.470 0.009 0.000 0.228 60 S C 0.903 175.511 174.600 0.014 0.000 1.027 60 S CA 1.323 59.526 58.200 0.004 0.000 0.991 60 S CB -0.064 63.124 63.200 -0.020 0.000 0.823 60 S HN 0.777 nan 8.310 nan 0.000 0.469 61 N N 0.841 119.559 118.700 0.031 0.000 2.716 61 N HA 0.377 5.123 4.740 0.009 0.000 0.253 61 N C -2.376 173.179 175.510 0.074 0.000 1.170 61 N CA -2.094 50.978 53.050 0.038 0.000 0.807 61 N CB 1.845 40.344 38.487 0.021 0.000 1.183 61 N HN 0.114 nan 8.380 nan 0.000 0.524 62 P HA -0.017 nan 4.420 nan 0.000 0.226 62 P C 0.686 178.036 177.300 0.084 0.000 1.153 62 P CA 0.695 63.847 63.100 0.087 0.000 0.777 62 P CB 0.810 32.541 31.700 0.052 0.000 0.794 63 E N -0.085 120.154 120.200 0.065 0.000 2.152 63 E HA 0.004 4.359 4.350 0.009 0.000 0.192 63 E C 0.283 176.926 176.600 0.073 0.000 0.983 63 E CA 0.704 57.138 56.400 0.055 0.000 0.818 63 E CB -0.026 29.697 29.700 0.038 0.000 0.758 63 E HN 0.025 nan 8.360 nan 0.000 0.467 64 V N 1.538 121.504 119.914 0.086 0.000 2.462 64 V HA 0.212 4.338 4.120 0.009 0.000 0.288 64 V C -0.946 175.225 176.094 0.128 0.000 1.020 64 V CA -0.919 61.438 62.300 0.095 0.000 0.857 64 V CB 1.059 32.913 31.823 0.052 0.000 1.013 64 V HN 0.037 nan 8.190 nan 0.000 0.431 65 F N 5.259 125.227 119.950 0.030 0.000 2.467 65 F HA 0.484 5.012 4.527 0.001 0.000 0.362 65 F C 0.382 176.217 175.800 0.058 0.000 1.090 65 F CA 0.024 58.050 58.000 0.043 0.000 1.202 65 F CB 0.609 39.639 39.000 0.050 0.000 1.113 65 F HN 0.551 nan 8.300 nan 0.000 0.541 66 N N 6.097 124.389 118.700 -0.679 0.000 2.524 66 N HA 0.017 4.763 4.740 0.009 0.000 0.261 66 N C 0.284 175.348 175.510 -0.744 0.000 0.998 66 N CA -0.377 52.374 53.050 -0.499 0.000 0.915 66 N CB 0.499 38.855 38.487 -0.217 0.000 1.187 66 N HN 0.792 nan 8.380 nan 0.000 0.507 67 Y N 3.858 123.701 120.300 -0.762 0.000 2.128 67 Y HA -0.050 4.503 4.550 0.005 0.000 0.284 67 Y C 1.985 177.759 175.900 -0.210 0.000 1.154 67 Y CA 2.568 60.365 58.100 -0.505 0.000 1.149 67 Y CB -0.304 38.095 38.460 -0.102 0.000 0.976 67 Y HN 0.628 nan 8.280 nan 0.000 0.505 68 G N -0.709 108.052 108.800 -0.065 0.000 2.446 68 G HA2 -0.250 3.716 3.960 0.009 0.000 0.217 68 G HA3 -0.250 3.716 3.960 0.009 0.000 0.217 68 G C 1.754 176.609 174.900 -0.076 0.000 1.168 68 G CA 1.431 46.511 45.100 -0.034 0.000 0.771 68 G HN 0.361 nan 8.290 nan 0.000 0.551 69 V N 0.773 120.631 119.914 -0.093 0.000 2.307 69 V HA -0.116 4.009 4.120 0.009 0.000 0.245 69 V C 2.824 178.865 176.094 -0.089 0.000 1.045 69 V CA 2.014 64.286 62.300 -0.047 0.000 1.024 69 V CB -0.274 31.507 31.823 -0.069 0.000 0.651 69 V HN 0.339 nan 8.190 nan 0.000 0.449 70 E N 0.429 120.509 120.200 -0.199 0.000 2.152 70 E HA -0.149 4.207 4.350 0.009 0.000 0.192 70 E C 2.378 178.897 176.600 -0.135 0.000 0.983 70 E CA 1.797 58.110 56.400 -0.145 0.000 0.818 70 E CB -0.537 29.091 29.700 -0.119 0.000 0.758 70 E HN 0.823 nan 8.360 nan 0.000 0.467 71 T N -1.870 112.528 114.554 -0.261 0.000 2.942 71 T HA -0.138 4.218 4.350 0.009 0.000 0.265 71 T C 1.929 176.623 174.700 -0.011 0.000 1.062 71 T CA 1.310 63.283 62.100 -0.212 0.000 1.139 71 T CB -0.486 68.120 68.868 -0.437 0.000 0.883 71 T HN 0.335 nan 8.240 nan 0.000 0.468 72 H N 1.087 120.087 119.070 -0.116 0.000 2.319 72 H HA -0.079 4.482 4.556 0.007 0.000 0.299 72 H C 2.165 177.496 175.328 0.006 0.000 1.092 72 H CA 1.403 57.416 56.048 -0.058 0.000 1.302 72 H CB 0.135 29.849 29.762 -0.080 0.000 1.373 72 H HN 0.267 nan 8.280 nan 0.000 0.497 73 E N 0.545 120.702 120.200 -0.072 0.000 2.107 73 E HA -0.080 4.275 4.350 0.009 0.000 0.191 73 E C 2.362 178.926 176.600 -0.059 0.000 0.982 73 E CA 0.766 57.082 56.400 -0.141 0.000 0.809 73 E CB -0.321 29.299 29.700 -0.133 0.000 0.756 73 E HN 0.576 nan 8.360 nan 0.000 0.459 74 A N 0.776 123.584 122.820 -0.020 0.000 1.902 74 A HA -0.219 4.107 4.320 0.009 0.000 0.217 74 A C 2.155 179.743 177.584 0.006 0.000 1.181 74 A CA 1.485 53.515 52.037 -0.011 0.000 0.623 74 A CB -0.855 18.141 19.000 -0.005 0.000 0.818 74 A HN 0.342 nan 8.150 nan 0.000 0.443 75 Y N 0.881 121.157 120.300 -0.040 0.000 2.128 75 Y HA -0.214 4.341 4.550 0.009 0.000 0.284 75 Y C 2.210 178.102 175.900 -0.013 0.000 1.154 75 Y CA 2.316 60.404 58.100 -0.019 0.000 1.149 75 Y CB -0.248 38.221 38.460 0.015 0.000 0.976 75 Y HN 0.257 nan 8.280 nan 0.000 0.505 76 K N -0.549 119.810 120.400 -0.069 0.000 2.152 76 K HA -0.182 4.143 4.320 0.009 0.000 0.206 76 K C 1.790 178.279 176.600 -0.184 0.000 1.048 76 K CA 1.444 57.642 56.287 -0.149 0.000 0.933 76 K CB -0.092 32.365 32.500 -0.072 0.000 0.721 76 K HN 0.417 nan 8.250 nan 0.000 0.447 77 Q N 0.126 119.839 119.800 -0.144 0.000 2.392 77 Q HA 0.092 4.438 4.340 0.009 0.000 0.203 77 Q C -0.325 175.603 176.000 -0.120 0.000 0.917 77 Q CA 0.141 55.877 55.803 -0.113 0.000 0.939 77 Q CB 0.656 29.347 28.738 -0.078 0.000 1.063 77 Q HN 0.238 nan 8.270 nan 0.000 0.516 78 R N 0.392 120.794 120.500 -0.164 0.000 3.322 78 R HA -0.101 4.244 4.340 0.009 0.000 0.266 78 R C -0.029 176.220 176.300 -0.084 0.000 1.072 78 R CA 0.761 56.773 56.100 -0.148 0.000 0.715 78 R CB -2.845 27.372 30.300 -0.139 0.000 1.199 78 R HN 0.282 nan 8.270 nan 0.000 0.421 79 S N -1.311 114.351 115.700 -0.064 0.000 2.711 79 S HA 0.337 4.813 4.470 0.009 0.000 0.247 79 S C 0.475 175.063 174.600 -0.020 0.000 1.079 79 S CA -0.737 57.440 58.200 -0.038 0.000 1.050 79 S CB 0.523 63.705 63.200 -0.031 0.000 0.885 79 S HN 0.258 nan 8.310 nan 0.000 0.498 80 L N 2.074 123.287 121.223 -0.017 0.000 2.439 80 L HA 0.648 4.994 4.340 0.009 0.000 0.261 80 L C 0.950 177.818 176.870 -0.004 0.000 1.153 80 L CA -0.697 54.144 54.840 0.001 0.000 0.808 80 L CB 0.832 42.904 42.059 0.022 0.000 1.126 80 L HN 0.416 nan 8.230 nan 0.000 0.460 81 A N 1.001 123.823 122.820 0.003 0.000 2.483 81 A HA 0.135 4.461 4.320 0.009 0.000 0.238 81 A C 1.198 178.778 177.584 -0.006 0.000 1.070 81 A CA 0.333 52.368 52.037 -0.004 0.000 0.770 81 A CB 0.295 19.291 19.000 -0.006 0.000 1.008 81 A HN 0.901 nan 8.150 nan 0.000 0.497 82 S N 0.661 116.358 115.700 -0.005 0.000 2.447 82 S HA -0.161 4.314 4.470 0.009 0.000 0.233 82 S C 1.180 175.790 174.600 0.016 0.000 1.006 82 S CA 1.207 59.408 58.200 0.001 0.000 0.957 82 S CB -0.412 62.790 63.200 0.004 0.000 0.773 82 S HN 0.852 nan 8.310 nan 0.000 0.507 83 D N 2.198 122.608 120.400 0.016 0.000 2.178 83 D HA -0.103 4.543 4.640 0.009 0.000 0.201 83 D C 1.828 178.185 176.300 0.095 0.000 0.980 83 D CA 0.832 54.867 54.000 0.059 0.000 0.842 83 D CB -0.600 40.204 40.800 0.005 0.000 0.948 83 D HN 0.535 nan 8.370 nan 0.000 0.472 84 I N 1.133 121.723 120.570 0.033 0.000 2.286 84 I HA -0.197 3.978 4.170 0.009 0.000 0.245 84 I C 2.535 178.606 176.117 -0.076 0.000 1.104 84 I CA 1.691 62.986 61.300 -0.008 0.000 1.397 84 I CB -0.423 37.565 38.000 -0.021 0.000 1.072 84 I HN 0.159 nan 8.210 nan 0.000 0.417 85 T N -2.662 111.861 114.554 -0.053 0.000 2.904 85 T HA -0.105 4.250 4.350 0.009 0.000 0.267 85 T C 1.494 176.160 174.700 -0.056 0.000 1.059 85 T CA 0.905 62.955 62.100 -0.083 0.000 1.137 85 T CB -0.371 68.469 68.868 -0.046 0.000 0.879 85 T HN 0.139 nan 8.240 nan 0.000 0.467 86 D N 1.589 121.988 120.400 -0.001 0.000 2.133 86 D HA -0.109 4.537 4.640 0.009 0.000 0.195 86 D C 2.310 178.642 176.300 0.052 0.000 0.997 86 D CA 1.187 55.210 54.000 0.039 0.000 0.840 86 D CB -0.168 40.677 40.800 0.075 0.000 0.947 86 D HN 0.421 nan 8.370 nan 0.000 0.452 87 E N 0.492 120.719 120.200 0.045 0.000 2.107 87 E HA -0.098 4.258 4.350 0.009 0.000 0.191 87 E C 2.175 178.773 176.600 -0.003 0.000 0.982 87 E CA 0.446 56.894 56.400 0.081 0.000 0.809 87 E CB -0.277 29.423 29.700 0.000 0.000 0.756 87 E HN 0.493 nan 8.360 nan 0.000 0.459 88 Q N 0.640 120.307 119.800 -0.222 0.000 2.135 88 Q HA -0.164 4.182 4.340 0.009 0.000 0.204 88 Q C 2.205 178.152 176.000 -0.087 0.000 0.981 88 Q CA 1.455 56.967 55.803 -0.486 0.000 0.856 88 Q CB -0.136 27.993 28.738 -1.015 0.000 0.902 88 Q HN 0.122 nan 8.270 nan 0.000 0.425 89 K N 1.233 121.623 120.400 -0.016 0.000 2.057 89 K HA -0.172 4.154 4.320 0.009 0.000 0.206 89 K C 1.768 178.446 176.600 0.130 0.000 1.050 89 K CA 1.242 57.576 56.287 0.078 0.000 0.935 89 K CB 0.136 32.669 32.500 0.054 0.000 0.715 89 K HN 0.011 nan 8.250 nan 0.000 0.439 90 K N 0.199 120.680 120.400 0.135 0.000 2.032 90 K HA -0.126 4.199 4.320 0.009 0.000 0.209 90 K C 2.028 178.761 176.600 0.222 0.000 1.048 90 K CA 1.640 58.025 56.287 0.164 0.000 0.927 90 K CB -0.126 32.478 32.500 0.174 0.000 0.712 90 K HN -0.022 nan 8.250 nan 0.000 0.441 91 V N 1.275 121.374 119.914 0.308 0.000 2.358 91 V HA -0.233 3.893 4.120 0.009 0.000 0.246 91 V C 2.418 178.724 176.094 0.353 0.000 1.047 91 V CA 1.664 64.209 62.300 0.409 0.000 1.035 91 V CB -0.476 31.706 31.823 0.598 0.000 0.658 91 V HN 0.312 nan 8.190 nan 0.000 0.452 92 R N 0.107 120.836 120.500 0.382 0.000 2.091 92 R HA -0.209 4.137 4.340 0.009 0.000 0.238 92 R C 2.203 178.608 176.300 0.176 0.000 1.136 92 R CA 2.065 58.336 56.100 0.285 0.000 0.959 92 R CB -0.170 30.319 30.300 0.315 0.000 0.856 92 R HN 0.611 nan 8.270 nan 0.000 0.437 93 E N -0.130 120.168 120.200 0.163 0.000 2.285 93 E HA 0.025 4.380 4.350 0.009 0.000 0.194 93 E C 0.151 176.822 176.600 0.118 0.000 0.997 93 E CA 0.281 56.751 56.400 0.117 0.000 0.845 93 E CB 0.209 29.968 29.700 0.098 0.000 0.782 93 E HN 0.357 nan 8.360 nan 0.000 0.491 94 A N 1.312 124.225 122.820 0.154 0.000 2.407 94 A HA 0.019 4.344 4.320 0.009 0.000 0.248 94 A C 0.438 178.126 177.584 0.174 0.000 1.082 94 A CA -0.215 51.920 52.037 0.162 0.000 0.785 94 A CB 0.416 19.530 19.000 0.190 0.000 1.020 94 A HN 0.015 nan 8.150 nan 0.000 0.489 95 D N -0.217 120.297 120.400 0.190 0.000 2.301 95 D HA 0.113 4.759 4.640 0.009 0.000 0.206 95 D C -0.114 176.373 176.300 0.311 0.000 0.979 95 D CA 0.819 54.955 54.000 0.227 0.000 0.874 95 D CB 0.347 41.272 40.800 0.208 0.000 0.968 95 D HN 0.360 nan 8.370 nan 0.000 0.510 96 L N 0.745 122.150 121.223 0.303 0.000 2.436 96 L HA 0.390 4.735 4.340 0.009 0.000 0.268 96 L C -1.575 175.359 176.870 0.106 0.000 0.974 96 L CA -0.710 54.252 54.840 0.203 0.000 0.826 96 L CB 2.492 44.609 42.059 0.097 0.000 1.291 96 L HN -0.357 nan 8.230 nan 0.000 0.406 97 V N 6.288 126.218 119.914 0.027 0.000 2.409 97 V HA 0.516 4.642 4.120 0.009 0.000 0.291 97 V C -0.021 175.883 176.094 -0.316 0.000 1.020 97 V CA -0.329 61.861 62.300 -0.183 0.000 0.848 97 V CB 1.420 33.116 31.823 -0.211 0.000 0.990 97 V HN 0.642 nan 8.190 nan 0.000 0.430 98 I N 4.991 125.359 120.570 -0.337 0.000 2.377 98 I HA 0.488 4.664 4.170 0.009 0.000 0.293 98 I C -0.894 174.976 176.117 -0.412 0.000 0.987 98 I CA -0.271 60.906 61.300 -0.204 0.000 1.185 98 I CB 1.554 39.555 38.000 0.001 0.000 1.341 98 I HN 0.419 nan 8.210 nan 0.000 0.455 99 F N 4.383 124.313 119.950 -0.033 0.000 2.427 99 F HA 0.437 4.971 4.527 0.011 0.000 0.346 99 F C 0.197 176.054 175.800 0.096 0.000 1.120 99 F CA -0.655 57.353 58.000 0.014 0.000 1.033 99 F CB 1.414 40.453 39.000 0.064 0.000 1.126 99 F HN 0.341 nan 8.300 nan 0.000 0.462 100 Q N 5.414 125.356 119.800 0.236 0.000 2.341 100 Q HA 0.647 4.992 4.340 0.009 0.000 0.268 100 Q C -1.557 174.554 176.000 0.185 0.000 1.013 100 Q CA -0.630 55.231 55.803 0.096 0.000 0.798 100 Q CB 1.061 29.892 28.738 0.157 0.000 1.253 100 Q HN 0.510 nan 8.270 nan 0.000 0.457 101 F N 1.718 121.621 119.950 -0.078 0.000 2.725 101 F HA 0.766 5.300 4.527 0.012 0.000 0.309 101 F C -3.008 172.718 175.800 -0.124 0.000 1.132 101 F CA -2.242 55.684 58.000 -0.123 0.000 0.957 101 F CB 0.995 39.893 39.000 -0.169 0.000 1.286 101 F HN 0.304 nan 8.300 nan 0.000 0.440 102 P HA 0.238 nan 4.420 nan 0.000 0.279 102 P C -0.794 176.539 177.300 0.055 0.000 1.239 102 P CA -0.171 62.914 63.100 -0.025 0.000 0.789 102 P CB 1.946 33.698 31.700 0.087 0.000 0.933 103 L N 4.425 125.630 121.223 -0.028 0.000 2.455 103 L HA 0.155 4.501 4.340 0.009 0.000 0.272 103 L C -0.757 176.199 176.870 0.143 0.000 1.174 103 L CA 0.436 55.266 54.840 -0.017 0.000 0.869 103 L CB -0.846 40.997 42.059 -0.361 0.000 1.130 103 L HN 0.246 nan 8.230 nan 0.000 0.474 104 Y N 4.763 125.019 120.300 -0.074 0.000 2.332 104 Y HA 0.242 4.797 4.550 0.008 0.000 0.326 104 Y C -0.731 175.196 175.900 0.044 0.000 0.978 104 Y CA -1.555 56.476 58.100 -0.115 0.000 1.205 104 Y CB 0.616 39.077 38.460 0.001 0.000 1.131 104 Y HN 0.687 nan 8.280 nan 0.000 0.462 105 W N 4.878 126.281 121.300 0.171 0.000 5.963 105 W HA -0.281 4.388 4.660 0.014 0.000 0.400 105 W C 0.078 176.829 176.519 0.386 0.000 1.530 105 W CA 0.250 57.755 57.345 0.266 0.000 1.004 105 W CB -1.978 27.599 29.460 0.195 0.000 2.706 105 W HN 0.639 nan 8.180 nan 0.000 1.495 106 F N -1.061 118.984 119.950 0.159 0.000 3.074 106 F HA -0.333 4.199 4.527 0.009 0.000 0.289 106 F C 0.943 176.798 175.800 0.092 0.000 0.863 106 F CA 1.665 59.693 58.000 0.047 0.000 1.121 106 F CB -1.871 37.280 39.000 0.251 0.000 1.169 106 F HN 0.167 nan 8.300 nan 0.000 0.570 107 S N -1.597 114.216 115.700 0.188 0.000 2.815 107 S HA 0.779 5.255 4.470 0.009 0.000 0.296 107 S C -0.561 174.072 174.600 0.056 0.000 1.224 107 S CA -0.309 57.992 58.200 0.168 0.000 0.938 107 S CB 0.818 64.144 63.200 0.210 0.000 1.285 107 S HN 0.817 nan 8.310 nan 0.000 0.549 108 V N 0.781 120.604 119.914 -0.152 0.000 2.785 108 V HA 0.691 4.817 4.120 0.009 0.000 0.300 108 V C -2.684 173.299 176.094 -0.184 0.000 1.062 108 V CA -1.928 60.103 62.300 -0.448 0.000 1.029 108 V CB -0.044 31.337 31.823 -0.735 0.000 1.024 108 V HN 0.707 nan 8.190 nan 0.000 0.477 109 P HA 0.187 nan 4.420 nan 0.000 0.267 109 P C 0.778 178.046 177.300 -0.053 0.000 1.200 109 P CA 0.546 63.532 63.100 -0.191 0.000 0.772 109 P CB 0.669 32.073 31.700 -0.494 0.000 0.855 110 A N 3.363 126.243 122.820 0.099 0.000 1.958 110 A HA -0.235 4.090 4.320 0.009 0.000 0.221 110 A C 2.035 179.633 177.584 0.022 0.000 1.178 110 A CA 1.727 53.807 52.037 0.073 0.000 0.642 110 A CB -1.595 17.478 19.000 0.121 0.000 0.816 110 A HN 0.676 nan 8.150 nan 0.000 0.453 111 I N -1.226 119.319 120.570 -0.043 0.000 2.361 111 I HA -0.200 3.976 4.170 0.009 0.000 0.251 111 I C 2.163 178.261 176.117 -0.032 0.000 1.133 111 I CA 1.364 62.620 61.300 -0.075 0.000 1.413 111 I CB 0.029 37.799 38.000 -0.384 0.000 1.073 111 I HN 0.402 nan 8.210 nan 0.000 0.424 112 L N 0.768 121.908 121.223 -0.139 0.000 2.162 112 L HA -0.093 4.252 4.340 0.009 0.000 0.205 112 L C 2.240 179.095 176.870 -0.025 0.000 1.086 112 L CA 1.659 56.415 54.840 -0.139 0.000 0.778 112 L CB -0.799 41.068 42.059 -0.320 0.000 0.928 112 L HN 0.010 nan 8.230 nan 0.000 0.446 113 K N 0.235 120.605 120.400 -0.050 0.000 2.063 113 K HA -0.072 4.254 4.320 0.009 0.000 0.208 113 K C 1.999 178.655 176.600 0.093 0.000 1.048 113 K CA 1.704 57.992 56.287 0.000 0.000 0.928 113 K CB -1.109 31.390 32.500 -0.001 0.000 0.713 113 K HN 0.402 nan 8.250 nan 0.000 0.442 114 G N -0.696 108.188 108.800 0.140 0.000 2.408 114 G HA2 -0.266 3.700 3.960 0.009 0.000 0.217 114 G HA3 -0.266 3.700 3.960 0.009 0.000 0.217 114 G C 1.522 176.651 174.900 0.382 0.000 1.150 114 G CA 0.695 45.926 45.100 0.219 0.000 0.776 114 G HN 0.544 nan 8.290 nan 0.000 0.542 115 W N 1.056 122.462 121.300 0.176 0.000 2.335 115 W HA -0.139 4.527 4.660 0.009 0.000 0.311 115 W C 2.616 179.186 176.519 0.085 0.000 1.213 115 W CA 1.794 59.153 57.345 0.022 0.000 1.274 115 W CB 0.040 29.290 29.460 -0.349 0.000 1.148 115 W HN 0.051 nan 8.180 nan 0.000 0.498 116 M N 0.311 120.166 119.600 0.424 0.000 2.065 116 M HA -0.219 4.267 4.480 0.009 0.000 0.259 116 M C 1.571 177.941 176.300 0.116 0.000 1.069 116 M CA 1.927 57.389 55.300 0.269 0.000 1.110 116 M CB -1.829 30.861 32.600 0.150 0.000 1.328 116 M HN -0.018 nan 8.290 nan 0.000 0.405 117 D N 0.072 120.537 120.400 0.108 0.000 2.123 117 D HA -0.129 4.516 4.640 0.009 0.000 0.196 117 D C 2.237 178.624 176.300 0.146 0.000 0.992 117 D CA 1.275 55.331 54.000 0.092 0.000 0.833 117 D CB -0.199 40.626 40.800 0.042 0.000 0.954 117 D HN 0.410 nan 8.370 nan 0.000 0.455 118 R N -0.224 120.354 120.500 0.130 0.000 2.156 118 R HA 0.113 4.458 4.340 0.009 0.000 0.207 118 R C 2.269 178.581 176.300 0.019 0.000 1.040 118 R CA 0.182 56.378 56.100 0.161 0.000 1.013 118 R CB 0.199 30.602 30.300 0.170 0.000 0.931 118 R HN 0.040 nan 8.270 nan 0.000 0.465 119 V N 1.360 121.167 119.914 -0.178 0.000 2.535 119 V HA -0.025 4.101 4.120 0.009 0.000 0.246 119 V C 1.255 177.247 176.094 -0.170 0.000 1.045 119 V CA 0.998 63.067 62.300 -0.385 0.000 1.058 119 V CB -0.090 31.095 31.823 -1.063 0.000 0.689 119 V HN 0.207 nan 8.190 nan 0.000 0.461 120 L N 2.370 123.581 121.223 -0.019 0.000 2.480 120 L HA 0.200 4.545 4.340 0.009 0.000 0.243 120 L C 0.505 177.518 176.870 0.239 0.000 1.315 120 L CA -0.505 54.463 54.840 0.214 0.000 1.231 120 L CB -0.528 41.684 42.059 0.256 0.000 1.444 120 L HN 0.495 nan 8.230 nan 0.000 0.409 121 C N -0.907 118.463 119.300 0.117 0.000 2.347 121 C HA 0.406 4.871 4.460 0.009 0.000 0.366 121 C C 0.584 175.381 174.990 -0.321 0.000 1.241 121 C CA -0.969 58.051 59.018 0.002 0.000 2.360 121 C CB 1.061 28.770 27.740 -0.052 0.000 2.290 121 C HN 0.698 nan 8.230 nan 0.000 0.587 122 Q N 0.500 119.975 119.800 -0.542 0.000 2.337 122 Q HA 0.430 4.775 4.340 0.009 0.000 0.270 122 Q C 1.296 176.862 176.000 -0.723 0.000 1.002 122 Q CA 1.420 56.508 55.803 -1.193 0.000 0.888 122 Q CB 0.433 28.590 28.738 -0.970 0.000 1.222 122 Q HN 1.591 nan 8.270 nan 0.000 0.400 123 G N 3.190 111.568 108.800 -0.702 0.000 2.358 123 G HA2 -0.352 3.613 3.960 0.009 0.000 0.224 123 G HA3 -0.352 3.613 3.960 0.009 0.000 0.224 123 G C 0.255 174.881 174.900 -0.457 0.000 1.073 123 G CA 0.360 45.298 45.100 -0.269 0.000 0.635 123 G HN 0.679 nan 8.290 nan 0.000 0.509 124 F N 1.972 121.361 119.950 -0.936 0.000 2.222 124 F HA 0.644 5.176 4.527 0.008 0.000 0.285 124 F C 2.462 178.045 175.800 -0.361 0.000 1.068 124 F CA 2.130 59.647 58.000 -0.805 0.000 1.265 124 F CB -0.235 38.199 39.000 -0.942 0.000 1.087 124 F HN 0.370 nan 8.300 nan 0.000 0.511 125 A N -0.757 121.787 122.820 -0.460 0.000 2.115 125 A HA 0.337 4.662 4.320 0.009 0.000 0.211 125 A C -0.258 177.282 177.584 -0.073 0.000 1.169 125 A CA 0.637 52.482 52.037 -0.320 0.000 0.787 125 A CB -0.617 18.449 19.000 0.109 0.000 0.858 125 A HN 0.510 nan 8.150 nan 0.000 0.474 126 F N -3.356 116.480 119.950 -0.190 0.000 2.741 126 F HA 0.748 5.279 4.527 0.006 0.000 0.311 126 F C -2.168 173.558 175.800 -0.124 0.000 1.149 126 F CA -1.648 56.264 58.000 -0.148 0.000 0.930 126 F CB 0.621 39.579 39.000 -0.070 0.000 1.312 126 F HN -0.197 nan 8.300 nan 0.000 0.450 127 D N 1.424 121.823 120.400 -0.002 0.000 2.601 127 D HA 0.508 5.153 4.640 0.009 0.000 0.230 127 D C -0.933 175.517 176.300 0.250 0.000 1.106 127 D CA -0.228 53.736 54.000 -0.060 0.000 0.873 127 D CB 2.945 43.699 40.800 -0.076 0.000 1.515 127 D HN 0.562 nan 8.370 nan 0.000 0.468 128 I N 3.326 124.019 120.570 0.206 0.000 2.361 128 I HA 0.251 4.426 4.170 0.009 0.000 0.282 128 I C -2.128 174.091 176.117 0.169 0.000 1.075 128 I CA -1.557 59.932 61.300 0.315 0.000 1.205 128 I CB 0.341 38.508 38.000 0.277 0.000 1.406 128 I HN 0.007 nan 8.210 nan 0.000 0.481 129 P HA 0.606 nan 4.420 nan 0.000 0.283 129 P C 0.090 177.344 177.300 -0.076 0.000 1.271 129 P CA -0.462 62.651 63.100 0.022 0.000 0.841 129 P CB 2.402 34.056 31.700 -0.076 0.000 1.122 130 G N 0.562 109.180 108.800 -0.303 0.000 2.678 130 G HA2 0.197 4.162 3.960 0.009 0.000 0.175 130 G HA3 0.197 4.162 3.960 0.009 0.000 0.175 130 G C -0.696 174.084 174.900 -0.201 0.000 1.078 130 G CA -0.441 44.523 45.100 -0.226 0.000 0.864 130 G HN 0.588 nan 8.290 nan 0.000 0.521 131 F N -2.012 117.723 119.950 -0.358 0.000 2.824 131 F HA 0.843 5.378 4.527 0.014 0.000 0.330 131 F C 1.003 176.462 175.800 -0.567 0.000 1.175 131 F CA -1.767 55.777 58.000 -0.759 0.000 0.974 131 F CB 0.338 38.313 39.000 -1.709 0.000 1.430 131 F HN 0.268 nan 8.300 nan 0.000 0.507 132 Y N -0.327 119.766 120.300 -0.345 0.000 2.831 132 Y HA -0.368 4.188 4.550 0.009 0.000 0.469 132 Y C 1.795 177.630 175.900 -0.107 0.000 1.152 132 Y CA 1.540 59.456 58.100 -0.306 0.000 2.680 132 Y CB -1.839 36.422 38.460 -0.331 0.000 1.183 132 Y HN 0.712 nan 8.280 nan 0.000 0.623 133 D N -0.443 120.050 120.400 0.154 0.000 2.350 133 D HA 0.005 4.651 4.640 0.009 0.000 0.216 133 D C 1.464 177.762 176.300 -0.004 0.000 0.968 133 D CA 1.395 55.472 54.000 0.130 0.000 0.894 133 D CB -0.304 40.578 40.800 0.137 0.000 0.909 133 D HN 0.326 nan 8.370 nan 0.000 0.520 134 S N -0.135 115.504 115.700 -0.102 0.000 2.597 134 S HA 0.234 4.710 4.470 0.009 0.000 0.224 134 S C 1.104 175.608 174.600 -0.160 0.000 0.955 134 S CA -0.349 57.762 58.200 -0.147 0.000 0.933 134 S CB 0.620 63.688 63.200 -0.219 0.000 0.788 134 S HN 0.252 nan 8.310 nan 0.000 0.488 135 G N 0.842 109.554 108.800 -0.147 0.000 2.664 135 G HA2 0.267 4.233 3.960 0.009 0.000 0.242 135 G HA3 0.267 4.233 3.960 0.009 0.000 0.242 135 G C 0.655 175.462 174.900 -0.155 0.000 1.225 135 G CA -0.458 44.552 45.100 -0.150 0.000 0.849 135 G HN 0.390 nan 8.290 nan 0.000 0.581 136 L N 0.128 121.242 121.223 -0.182 0.000 2.478 136 L HA 0.106 4.452 4.340 0.009 0.000 0.223 136 L C 1.853 178.539 176.870 -0.307 0.000 1.140 136 L CA 0.375 55.074 54.840 -0.235 0.000 0.842 136 L CB -0.203 41.687 42.059 -0.282 0.000 0.953 136 L HN 0.384 nan 8.230 nan 0.000 0.452 137 L N 0.561 121.558 121.223 -0.378 0.000 2.688 137 L HA 0.089 4.434 4.340 0.009 0.000 0.234 137 L C 0.903 177.548 176.870 -0.375 0.000 1.192 137 L CA -0.350 54.192 54.840 -0.498 0.000 0.984 137 L CB -0.576 40.944 42.059 -0.899 0.000 1.232 137 L HN 0.377 nan 8.230 nan 0.000 0.465 138 Q N 0.282 119.950 119.800 -0.219 0.000 2.354 138 Q HA 0.097 4.443 4.340 0.009 0.000 0.310 138 Q C 1.051 176.999 176.000 -0.086 0.000 1.104 138 Q CA 0.698 56.430 55.803 -0.118 0.000 0.968 138 Q CB 0.200 28.894 28.738 -0.074 0.000 1.251 138 Q HN 0.313 nan 8.270 nan 0.000 0.411 139 G N 1.342 110.125 108.800 -0.029 0.000 2.199 139 G HA2 -0.277 3.689 3.960 0.009 0.000 0.254 139 G HA3 -0.277 3.689 3.960 0.009 0.000 0.254 139 G C -0.183 174.745 174.900 0.047 0.000 0.982 139 G CA 0.405 45.509 45.100 0.007 0.000 0.632 139 G HN 0.568 nan 8.290 nan 0.000 0.529 140 K N -0.173 120.251 120.400 0.040 0.000 2.118 140 K HA 0.774 5.100 4.320 0.009 0.000 0.254 140 K C 0.066 176.865 176.600 0.331 0.000 0.961 140 K CA -0.757 55.630 56.287 0.168 0.000 0.876 140 K CB 1.622 34.198 32.500 0.125 0.000 1.077 140 K HN 0.151 nan 8.250 nan 0.000 0.440 141 L N 1.196 122.635 121.223 0.359 0.000 2.334 141 L HA 0.701 5.047 4.340 0.009 0.000 0.272 141 L C -0.390 176.620 176.870 0.233 0.000 1.020 141 L CA -0.774 54.234 54.840 0.281 0.000 0.812 141 L CB 1.833 43.980 42.059 0.146 0.000 1.264 141 L HN 0.714 nan 8.230 nan 0.000 0.439 142 A N 2.763 125.615 122.820 0.053 0.000 2.498 142 A HA 0.891 5.217 4.320 0.009 0.000 0.298 142 A C -1.575 175.996 177.584 -0.022 0.000 1.075 142 A CA -0.501 51.464 52.037 -0.120 0.000 0.714 142 A CB 2.034 20.733 19.000 -0.501 0.000 1.299 142 A HN 0.674 nan 8.150 nan 0.000 0.407 143 L N 1.497 122.742 121.223 0.037 0.000 2.493 143 L HA 0.617 4.963 4.340 0.009 0.000 0.265 143 L C -1.866 175.090 176.870 0.143 0.000 0.954 143 L CA -0.726 54.152 54.840 0.064 0.000 0.844 143 L CB 1.635 43.735 42.059 0.068 0.000 1.302 143 L HN 0.706 nan 8.230 nan 0.000 0.405 144 L N 3.755 125.039 121.223 0.102 0.000 2.264 144 L HA 0.419 4.764 4.340 0.009 0.000 0.289 144 L C 0.126 176.908 176.870 -0.146 0.000 1.044 144 L CA -0.180 54.726 54.840 0.111 0.000 0.807 144 L CB 1.567 43.714 42.059 0.146 0.000 1.192 144 L HN 0.577 nan 8.230 nan 0.000 0.425 145 S N 3.657 119.181 115.700 -0.294 0.000 2.520 145 S HA 0.607 5.082 4.470 0.009 0.000 0.324 145 S C -0.593 173.576 174.600 -0.718 0.000 1.069 145 S CA -0.527 57.310 58.200 -0.605 0.000 1.121 145 S CB 0.561 63.293 63.200 -0.779 0.000 0.971 145 S HN 0.306 nan 8.310 nan 0.000 0.463 146 V N 4.685 124.164 119.914 -0.725 0.000 2.604 146 V HA 0.657 4.782 4.120 0.009 0.000 0.305 146 V C 0.383 176.125 176.094 -0.587 0.000 1.043 146 V CA -0.822 60.945 62.300 -0.890 0.000 0.888 146 V CB 1.955 33.366 31.823 -0.688 0.000 0.995 146 V HN 0.905 nan 8.190 nan 0.000 0.429 147 T N 0.206 114.486 114.554 -0.457 0.000 2.888 147 T HA 0.797 5.152 4.350 0.009 0.000 0.284 147 T C -0.173 174.377 174.700 -0.250 0.000 1.017 147 T CA -0.454 61.495 62.100 -0.252 0.000 1.022 147 T CB 1.851 70.710 68.868 -0.014 0.000 1.013 147 T HN 0.882 nan 8.240 nan 0.000 0.465 148 T N -1.236 113.193 114.554 -0.209 0.000 2.924 148 T HA 0.654 5.009 4.350 0.009 0.000 0.291 148 T C 1.367 176.047 174.700 -0.033 0.000 1.045 148 T CA -0.366 61.652 62.100 -0.137 0.000 1.015 148 T CB 1.448 70.265 68.868 -0.085 0.000 1.103 148 T HN 0.781 nan 8.240 nan 0.000 0.496 149 G N 0.368 109.153 108.800 -0.026 0.000 2.408 149 G HA2 0.355 4.320 3.960 0.009 0.000 0.215 149 G HA3 0.355 4.320 3.960 0.009 0.000 0.215 149 G C 0.792 175.723 174.900 0.052 0.000 1.156 149 G CA 0.065 45.157 45.100 -0.013 0.000 0.793 149 G HN 1.108 nan 8.290 nan 0.000 0.535 150 G N 0.321 109.215 108.800 0.158 0.000 2.467 150 G HA2 0.425 4.391 3.960 0.009 0.000 0.257 150 G HA3 0.425 4.391 3.960 0.009 0.000 0.257 150 G C 0.446 175.531 174.900 0.308 0.000 1.227 150 G CA 0.437 45.653 45.100 0.195 0.000 0.835 150 G HN 0.413 nan 8.290 nan 0.000 0.556 151 T N -1.187 113.444 114.554 0.129 0.000 2.816 151 T HA 0.477 4.833 4.350 0.009 0.000 0.282 151 T C 1.780 176.421 174.700 -0.099 0.000 0.993 151 T CA 0.218 62.356 62.100 0.064 0.000 0.994 151 T CB 1.456 70.305 68.868 -0.032 0.000 1.025 151 T HN 0.826 nan 8.240 nan 0.000 0.529 152 A N 0.201 122.707 122.820 -0.524 0.000 1.940 152 A HA -0.107 4.219 4.320 0.009 0.000 0.219 152 A C 2.342 179.668 177.584 -0.429 0.000 1.176 152 A CA 1.457 52.870 52.037 -1.041 0.000 0.631 152 A CB -0.964 17.468 19.000 -0.946 0.000 0.814 152 A HN 0.905 nan 8.150 nan 0.000 0.446 153 E N -0.050 119.999 120.200 -0.252 0.000 2.077 153 E HA -0.176 4.180 4.350 0.009 0.000 0.193 153 E C 2.062 178.585 176.600 -0.127 0.000 0.989 153 E CA 1.571 57.877 56.400 -0.156 0.000 0.800 153 E CB -0.328 29.305 29.700 -0.111 0.000 0.746 153 E HN 0.756 nan 8.360 nan 0.000 0.452 154 M N -0.890 118.630 119.600 -0.134 0.000 2.213 154 M HA -0.162 4.323 4.480 0.009 0.000 0.263 154 M C 0.711 176.869 176.300 -0.237 0.000 1.062 154 M CA 1.040 56.234 55.300 -0.177 0.000 1.105 154 M CB -0.248 32.225 32.600 -0.212 0.000 1.385 154 M HN -0.019 nan 8.290 nan 0.000 0.417 155 Y N 1.579 121.873 120.300 -0.010 0.000 2.955 155 Y HA 0.176 4.731 4.550 0.009 0.000 0.386 155 Y C 0.856 176.715 175.900 -0.070 0.000 1.069 155 Y CA -0.511 57.625 58.100 0.060 0.000 1.764 155 Y CB -0.761 37.847 38.460 0.247 0.000 1.646 155 Y HN 0.105 nan 8.280 nan 0.000 0.486 156 T N -4.784 109.762 114.554 -0.013 0.000 2.942 156 T HA 0.275 4.630 4.350 0.009 0.000 0.289 156 T C 1.150 175.811 174.700 -0.065 0.000 1.044 156 T CA -1.101 60.956 62.100 -0.070 0.000 1.023 156 T CB 2.119 70.937 68.868 -0.083 0.000 1.123 156 T HN 0.192 nan 8.240 nan 0.000 0.512 157 K N 0.332 120.679 120.400 -0.089 0.000 2.113 157 K HA -0.156 4.169 4.320 0.009 0.000 0.208 157 K C 1.716 178.336 176.600 0.033 0.000 1.047 157 K CA 2.092 58.368 56.287 -0.018 0.000 0.928 157 K CB -0.564 31.942 32.500 0.010 0.000 0.716 157 K HN 0.834 nan 8.250 nan 0.000 0.446 158 T N -2.849 111.706 114.554 0.002 0.000 3.105 158 T HA 0.281 4.637 4.350 0.009 0.000 0.253 158 T C 0.654 175.352 174.700 -0.002 0.000 1.047 158 T CA -0.299 61.805 62.100 0.008 0.000 0.944 158 T CB 0.731 69.598 68.868 -0.002 0.000 1.016 158 T HN 0.191 nan 8.240 nan 0.000 0.544 159 G N 1.125 109.918 108.800 -0.011 0.000 2.580 159 G HA2 0.427 4.392 3.960 0.009 0.000 0.278 159 G HA3 0.427 4.392 3.960 0.009 0.000 0.278 159 G C 1.176 176.070 174.900 -0.011 0.000 1.212 159 G CA -0.195 44.887 45.100 -0.029 0.000 0.939 159 G HN 0.310 nan 8.290 nan 0.000 0.513 160 V N -1.188 118.709 119.914 -0.028 0.000 2.427 160 V HA -0.138 3.988 4.120 0.009 0.000 0.248 160 V C 1.996 178.109 176.094 0.033 0.000 1.051 160 V CA 1.729 64.029 62.300 -0.001 0.000 1.048 160 V CB -0.615 31.205 31.823 -0.005 0.000 0.666 160 V HN 0.487 nan 8.190 nan 0.000 0.456 161 N N 1.285 119.981 118.700 -0.007 0.000 2.515 161 N HA 0.257 5.003 4.740 0.009 0.000 0.185 161 N C 1.108 176.788 175.510 0.284 0.000 1.109 161 N CA 1.023 54.145 53.050 0.120 0.000 0.903 161 N CB 0.127 38.441 38.487 -0.289 0.000 0.969 161 N HN 0.871 nan 8.380 nan 0.000 0.450 162 G N 0.920 109.835 108.800 0.192 0.000 2.860 162 G HA2 -0.271 3.694 3.960 0.009 0.000 0.553 162 G HA3 -0.271 3.694 3.960 0.009 0.000 0.553 162 G C -0.767 174.171 174.900 0.064 0.000 1.439 162 G CA -0.412 44.831 45.100 0.238 0.000 0.879 162 G HN 0.339 nan 8.290 nan 0.000 0.545 163 D N -0.285 119.832 120.400 -0.471 0.000 2.455 163 D HA 0.399 5.045 4.640 0.009 0.000 0.241 163 D C 2.088 178.189 176.300 -0.332 0.000 1.138 163 D CA 1.134 54.795 54.000 -0.565 0.000 0.877 163 D CB 0.822 41.024 40.800 -0.998 0.000 1.187 163 D HN 1.003 nan 8.370 nan 0.000 0.451 164 S N 3.966 119.592 115.700 -0.122 0.000 2.392 164 S HA -0.301 4.175 4.470 0.009 0.000 0.232 164 S C 1.743 175.860 174.600 -0.806 0.000 1.041 164 S CA 0.980 58.941 58.200 -0.398 0.000 1.026 164 S CB -0.283 62.850 63.200 -0.112 0.000 0.845 164 S HN 0.602 nan 8.310 nan 0.000 0.465 165 R N -0.277 119.924 120.500 -0.499 0.000 2.193 165 R HA -0.027 4.319 4.340 0.009 0.000 0.229 165 R C 1.955 178.255 176.300 0.000 0.000 1.110 165 R CA 1.343 57.251 56.100 -0.321 0.000 0.988 165 R CB -0.488 29.513 30.300 -0.499 0.000 0.871 165 R HN 0.503 nan 8.270 nan 0.000 0.458 166 Y N 0.369 120.676 120.300 0.010 0.000 2.181 166 Y HA -0.210 4.346 4.550 0.010 0.000 0.288 166 Y C 2.033 178.189 175.900 0.426 0.000 1.146 166 Y CA 0.576 58.878 58.100 0.337 0.000 1.164 166 Y CB -0.955 37.737 38.460 0.387 0.000 0.982 166 Y HN 0.122 nan 8.280 nan 0.000 0.515 167 F N -1.294 119.008 119.950 0.587 0.000 2.558 167 F HA 0.117 4.649 4.527 0.008 0.000 0.298 167 F C 1.427 177.485 175.800 0.429 0.000 1.119 167 F CA 0.302 58.613 58.000 0.519 0.000 1.451 167 F CB -1.503 37.849 39.000 0.588 0.000 1.091 167 F HN -0.075 nan 8.300 nan 0.000 0.563 168 L N -0.464 120.961 121.223 0.336 0.000 2.291 168 L HA -0.122 4.224 4.340 0.009 0.000 0.214 168 L C 2.543 179.695 176.870 0.470 0.000 1.120 168 L CA 0.670 55.770 54.840 0.433 0.000 0.799 168 L CB -0.896 41.377 42.059 0.357 0.000 0.925 168 L HN 0.494 nan 8.230 nan 0.000 0.446 169 W N 3.169 124.606 121.300 0.230 0.000 2.317 169 W HA -0.188 4.476 4.660 0.007 0.000 0.318 169 W C -0.799 175.792 176.519 0.120 0.000 1.227 169 W CA 1.782 59.097 57.345 -0.050 0.000 1.269 169 W CB -1.282 28.238 29.460 0.102 0.000 1.155 169 W HN 0.114 nan 8.180 nan 0.000 0.484 170 P HA -0.163 nan 4.420 nan 0.000 0.218 170 P C 1.753 179.024 177.300 -0.048 0.000 1.149 170 P CA 2.030 65.134 63.100 0.005 0.000 0.817 170 P CB -0.303 31.490 31.700 0.155 0.000 0.785 171 L N -1.463 119.782 121.223 0.038 0.000 2.130 171 L HA -0.038 4.307 4.340 0.009 0.000 0.200 171 L C 2.623 179.484 176.870 -0.015 0.000 1.075 171 L CA 1.124 55.954 54.840 -0.016 0.000 0.768 171 L CB -1.060 41.014 42.059 0.026 0.000 0.933 171 L HN -0.108 nan 8.230 nan 0.000 0.451 172 Q N -0.696 119.152 119.800 0.079 0.000 2.050 172 Q HA -0.244 4.101 4.340 0.009 0.000 0.202 172 Q C 2.099 178.150 176.000 0.086 0.000 0.980 172 Q CA 2.083 57.949 55.803 0.106 0.000 0.840 172 Q CB -0.112 28.774 28.738 0.248 0.000 0.898 172 Q HN 0.504 nan 8.270 nan 0.000 0.424 173 H N -0.888 118.074 119.070 -0.179 0.000 2.388 173 H HA 0.108 4.670 4.556 0.008 0.000 0.304 173 H C 1.931 177.151 175.328 -0.180 0.000 1.049 173 H CA 1.337 57.221 56.048 -0.272 0.000 1.371 173 H CB -0.161 28.934 29.762 -1.113 0.000 1.436 173 H HN 0.219 nan 8.280 nan 0.000 0.544 174 G N -1.273 107.311 108.800 -0.360 0.000 2.484 174 G HA2 -0.126 3.840 3.960 0.009 0.000 0.218 174 G HA3 -0.126 3.840 3.960 0.009 0.000 0.218 174 G C 1.156 175.899 174.900 -0.261 0.000 1.130 174 G CA 1.230 46.149 45.100 -0.302 0.000 0.784 174 G HN 0.476 nan 8.290 nan 0.000 0.543 175 T N 0.331 114.802 114.554 -0.139 0.000 3.234 175 T HA 0.188 4.543 4.350 0.009 0.000 0.235 175 T C 2.362 177.128 174.700 0.110 0.000 0.971 175 T CA 0.020 62.082 62.100 -0.064 0.000 1.292 175 T CB -0.251 68.570 68.868 -0.079 0.000 0.994 175 T HN 0.048 nan 8.240 nan 0.000 0.412 176 L N 0.692 121.987 121.223 0.119 0.000 1.976 176 L HA -0.104 4.242 4.340 0.009 0.000 0.209 176 L C 2.667 179.794 176.870 0.428 0.000 1.071 176 L CA 1.843 56.861 54.840 0.296 0.000 0.746 176 L CB -0.761 41.336 42.059 0.063 0.000 0.890 176 L HN 0.467 nan 8.230 nan 0.000 0.432 177 H N -0.711 118.460 119.070 0.167 0.000 2.387 177 H HA -0.262 4.300 4.556 0.010 0.000 0.299 177 H C 2.261 177.695 175.328 0.176 0.000 1.099 177 H CA 1.570 57.723 56.048 0.174 0.000 1.315 177 H CB 0.089 29.914 29.762 0.105 0.000 1.380 177 H HN 0.254 nan 8.280 nan 0.000 0.513 178 F N 0.776 120.673 119.950 -0.089 0.000 2.161 178 F HA -0.218 4.316 4.527 0.013 0.000 0.300 178 F C 2.167 177.839 175.800 -0.214 0.000 1.089 178 F CA 1.338 59.016 58.000 -0.538 0.000 1.282 178 F CB -0.408 38.163 39.000 -0.716 0.000 1.010 178 F HN 0.232 nan 8.300 nan 0.000 0.485 179 C N 0.433 119.798 119.300 0.108 0.000 2.576 179 C HA 0.382 4.848 4.460 0.009 0.000 0.267 179 C C 1.989 176.938 174.990 -0.068 0.000 1.364 179 C CA 0.744 59.805 59.018 0.073 0.000 1.723 179 C CB -1.105 26.754 27.740 0.198 0.000 1.778 179 C HN 0.874 nan 8.230 nan 0.000 0.572 180 G N -0.340 108.479 108.800 0.032 0.000 2.176 180 G HA2 -0.220 3.745 3.960 0.009 0.000 0.232 180 G HA3 -0.220 3.745 3.960 0.009 0.000 0.232 180 G C -0.015 174.905 174.900 0.034 0.000 0.986 180 G CA -0.474 44.634 45.100 0.013 0.000 0.643 180 G HN 0.390 nan 8.290 nan 0.000 0.522 181 F N 1.473 121.487 119.950 0.105 0.000 2.506 181 F HA 0.480 5.012 4.527 0.008 0.000 0.351 181 F C 1.253 177.077 175.800 0.040 0.000 1.136 181 F CA 0.296 58.348 58.000 0.086 0.000 1.298 181 F CB 0.682 39.754 39.000 0.120 0.000 1.145 181 F HN -0.104 nan 8.300 nan 0.000 0.593 182 K N 1.645 122.184 120.400 0.233 0.000 2.201 182 K HA 0.476 4.802 4.320 0.009 0.000 0.278 182 K C -1.105 175.545 176.600 0.084 0.000 1.027 182 K CA -0.640 55.695 56.287 0.080 0.000 0.909 182 K CB 1.424 33.950 32.500 0.043 0.000 1.062 182 K HN 0.279 nan 8.250 nan 0.000 0.465 183 V N 5.319 125.220 119.914 -0.021 0.000 2.383 183 V HA 0.221 4.346 4.120 0.009 0.000 0.275 183 V C 0.226 176.259 176.094 -0.101 0.000 1.036 183 V CA -0.760 61.507 62.300 -0.056 0.000 0.889 183 V CB 0.646 32.409 31.823 -0.100 0.000 0.985 183 V HN 0.604 nan 8.190 nan 0.000 0.459 184 L N 3.639 124.824 121.223 -0.063 0.000 2.439 184 L HA 0.586 4.932 4.340 0.009 0.000 0.261 184 L C 1.017 177.845 176.870 -0.070 0.000 1.153 184 L CA -0.419 54.383 54.840 -0.064 0.000 0.808 184 L CB 0.768 42.803 42.059 -0.040 0.000 1.126 184 L HN 0.751 nan 8.230 nan 0.000 0.460 185 A N 3.304 126.097 122.820 -0.046 0.000 2.531 185 A HA 0.277 4.603 4.320 0.009 0.000 0.236 185 A C -2.128 175.474 177.584 0.030 0.000 1.062 185 A CA -0.777 51.263 52.037 0.005 0.000 0.760 185 A CB -0.750 18.297 19.000 0.078 0.000 0.995 185 A HN 0.446 nan 8.150 nan 0.000 0.501 186 P HA 0.183 nan 4.420 nan 0.000 0.272 186 P C -0.814 176.455 177.300 -0.051 0.000 1.223 186 P CA -0.155 62.943 63.100 -0.002 0.000 0.784 186 P CB 0.644 32.364 31.700 0.033 0.000 0.923 187 Q N 1.903 121.592 119.800 -0.186 0.000 2.368 187 Q HA 0.453 4.799 4.340 0.009 0.000 0.256 187 Q C -1.086 174.688 176.000 -0.377 0.000 0.980 187 Q CA -0.092 55.539 55.803 -0.286 0.000 0.887 187 Q CB -0.125 28.232 28.738 -0.635 0.000 1.221 187 Q HN 0.333 nan 8.270 nan 0.000 0.458 188 I N 2.751 123.128 120.570 -0.321 0.000 2.382 188 I HA 0.322 4.497 4.170 0.009 0.000 0.286 188 I C -0.445 175.361 176.117 -0.520 0.000 1.002 188 I CA -0.700 60.284 61.300 -0.526 0.000 1.135 188 I CB 2.006 39.568 38.000 -0.729 0.000 1.288 188 I HN 0.475 nan 8.210 nan 0.000 0.448 189 S N 6.579 122.019 115.700 -0.432 0.000 2.464 189 S HA 0.420 4.896 4.470 0.009 0.000 0.313 189 S C -0.267 174.211 174.600 -0.203 0.000 1.078 189 S CA -0.513 57.583 58.200 -0.174 0.000 1.096 189 S CB -0.313 62.934 63.200 0.079 0.000 1.032 189 S HN 0.249 nan 8.310 nan 0.000 0.498 190 F N 1.959 121.896 119.950 -0.023 0.000 2.504 190 F HA 0.355 4.888 4.527 0.009 0.000 0.369 190 F C 1.245 177.000 175.800 -0.075 0.000 1.082 190 F CA -0.288 57.695 58.000 -0.028 0.000 1.216 190 F CB 0.146 39.155 39.000 0.014 0.000 1.108 190 F HN 0.727 nan 8.300 nan 0.000 0.554 191 A N 3.965 126.841 122.820 0.093 0.000 2.466 191 A HA -0.190 4.136 4.320 0.009 0.000 0.295 191 A C -1.586 175.922 177.584 -0.126 0.000 1.465 191 A CA 0.270 52.308 52.037 0.001 0.000 0.744 191 A CB -1.587 17.442 19.000 0.050 0.000 1.098 191 A HN 0.592 nan 8.150 nan 0.000 0.402 192 P HA -0.119 nan 4.420 nan 0.000 0.222 192 P C 1.113 178.215 177.300 -0.331 0.000 1.147 192 P CA 1.368 64.145 63.100 -0.538 0.000 0.790 192 P CB 0.155 31.076 31.700 -1.298 0.000 0.780 193 E N -0.300 119.777 120.200 -0.204 0.000 2.106 193 E HA -0.084 4.271 4.350 0.009 0.000 0.192 193 E C 2.125 178.669 176.600 -0.093 0.000 0.984 193 E CA 0.788 57.115 56.400 -0.122 0.000 0.806 193 E CB -0.407 29.247 29.700 -0.077 0.000 0.750 193 E HN 0.256 nan 8.360 nan 0.000 0.458 194 I N 1.075 121.594 120.570 -0.084 0.000 2.333 194 I HA -0.085 4.090 4.170 0.009 0.000 0.246 194 I C 1.229 177.309 176.117 -0.062 0.000 1.106 194 I CA -0.113 61.152 61.300 -0.059 0.000 1.411 194 I CB -0.197 37.779 38.000 -0.040 0.000 1.082 194 I HN -0.002 nan 8.210 nan 0.000 0.420 195 A N 1.117 123.887 122.820 -0.083 0.000 2.583 195 A HA 0.087 4.413 4.320 0.009 0.000 0.231 195 A C 0.800 178.346 177.584 -0.063 0.000 1.065 195 A CA 0.458 52.451 52.037 -0.074 0.000 0.760 195 A CB -0.069 18.868 19.000 -0.106 0.000 1.001 195 A HN 0.448 nan 8.150 nan 0.000 0.509 196 S N 0.189 115.866 115.700 -0.039 0.000 2.600 196 S HA 0.160 4.636 4.470 0.009 0.000 0.265 196 S C 0.969 175.555 174.600 -0.024 0.000 1.325 196 S CA 0.620 58.804 58.200 -0.028 0.000 1.002 196 S CB 0.867 64.058 63.200 -0.015 0.000 0.921 196 S HN 0.850 nan 8.310 nan 0.000 0.554 197 E N 0.904 121.096 120.200 -0.014 0.000 2.160 197 E HA -0.200 4.155 4.350 0.009 0.000 0.195 197 E C 1.454 178.063 176.600 0.015 0.000 0.991 197 E CA 2.102 58.502 56.400 -0.001 0.000 0.810 197 E CB -0.282 29.420 29.700 0.004 0.000 0.742 197 E HN 0.834 nan 8.360 nan 0.000 0.466 198 E N 0.066 120.274 120.200 0.012 0.000 2.170 198 E HA -0.050 4.306 4.350 0.009 0.000 0.191 198 E C 1.877 178.494 176.600 0.028 0.000 0.981 198 E CA 0.977 57.390 56.400 0.021 0.000 0.830 198 E CB -0.055 29.655 29.700 0.015 0.000 0.775 198 E HN 0.357 nan 8.360 nan 0.000 0.470 199 E N 0.732 120.942 120.200 0.017 0.000 2.106 199 E HA -0.092 4.263 4.350 0.009 0.000 0.192 199 E C 1.998 178.622 176.600 0.040 0.000 0.984 199 E CA 0.670 57.083 56.400 0.021 0.000 0.806 199 E CB 0.072 29.772 29.700 -0.000 0.000 0.750 199 E HN 0.124 nan 8.360 nan 0.000 0.458 200 R N 0.711 121.226 120.500 0.025 0.000 2.070 200 R HA -0.121 4.224 4.340 0.009 0.000 0.233 200 R C 2.281 178.703 176.300 0.203 0.000 1.137 200 R CA 1.242 57.396 56.100 0.090 0.000 0.945 200 R CB -0.189 30.133 30.300 0.037 0.000 0.845 200 R HN 0.036 nan 8.270 nan 0.000 0.430 201 K N -0.358 120.115 120.400 0.120 0.000 2.103 201 K HA -0.117 4.208 4.320 0.009 0.000 0.207 201 K C 2.104 178.762 176.600 0.097 0.000 1.048 201 K CA 1.377 57.724 56.287 0.100 0.000 0.930 201 K CB -0.238 32.298 32.500 0.061 0.000 0.716 201 K HN 0.312 nan 8.250 nan 0.000 0.444 202 G N 0.678 109.532 108.800 0.090 0.000 2.403 202 G HA2 -0.217 3.749 3.960 0.009 0.000 0.216 202 G HA3 -0.217 3.749 3.960 0.009 0.000 0.216 202 G C 1.421 176.387 174.900 0.111 0.000 1.154 202 G CA 0.424 45.574 45.100 0.082 0.000 0.784 202 G HN 0.139 nan 8.290 nan 0.000 0.538 203 M N 0.107 119.802 119.600 0.158 0.000 2.200 203 M HA -0.011 4.475 4.480 0.009 0.000 0.265 203 M C 2.646 179.053 176.300 0.178 0.000 1.066 203 M CA 0.682 56.101 55.300 0.198 0.000 1.127 203 M CB -0.112 32.671 32.600 0.305 0.000 1.379 203 M HN 0.102 nan 8.290 nan 0.000 0.420 204 V N 0.374 120.384 119.914 0.160 0.000 2.295 204 V HA -0.254 3.871 4.120 0.009 0.000 0.246 204 V C 2.557 178.712 176.094 0.101 0.000 1.049 204 V CA 2.098 64.444 62.300 0.077 0.000 1.024 204 V CB -1.185 30.657 31.823 0.032 0.000 0.648 204 V HN 0.521 nan 8.190 nan 0.000 0.447 205 A N -0.314 122.556 122.820 0.083 0.000 2.014 205 A HA 0.073 4.398 4.320 0.009 0.000 0.218 205 A C 2.375 179.999 177.584 0.068 0.000 1.163 205 A CA 1.566 53.635 52.037 0.055 0.000 0.652 205 A CB -0.564 18.459 19.000 0.039 0.000 0.808 205 A HN 0.544 nan 8.150 nan 0.000 0.449 206 A N -1.085 121.796 122.820 0.103 0.000 1.933 206 A HA -0.169 4.156 4.320 0.009 0.000 0.218 206 A C 2.093 179.783 177.584 0.176 0.000 1.175 206 A CA 1.233 53.338 52.037 0.113 0.000 0.628 206 A CB -0.840 18.230 19.000 0.116 0.000 0.814 206 A HN 0.863 nan 8.150 nan 0.000 0.444 207 W N 0.287 121.561 121.300 -0.044 0.000 2.379 207 W HA -0.145 4.521 4.660 0.010 0.000 0.307 207 W C 2.499 178.972 176.519 -0.076 0.000 1.200 207 W CA 1.416 58.717 57.345 -0.073 0.000 1.297 207 W CB -0.164 29.231 29.460 -0.109 0.000 1.140 207 W HN 0.396 nan 8.180 nan 0.000 0.507 208 S N 0.396 116.035 115.700 -0.100 0.000 2.359 208 S HA -0.326 4.150 4.470 0.009 0.000 0.224 208 S C 1.919 176.400 174.600 -0.197 0.000 1.035 208 S CA 1.927 59.984 58.200 -0.238 0.000 1.018 208 S CB -0.716 62.420 63.200 -0.107 0.000 0.876 208 S HN 0.434 nan 8.310 nan 0.000 0.448 209 Q N 0.471 120.218 119.800 -0.088 0.000 2.084 209 Q HA -0.179 4.167 4.340 0.009 0.000 0.202 209 Q C 2.441 178.389 176.000 -0.088 0.000 0.978 209 Q CA 1.542 57.307 55.803 -0.064 0.000 0.844 209 Q CB -0.245 28.485 28.738 -0.012 0.000 0.898 209 Q HN 0.577 nan 8.270 nan 0.000 0.426 210 R N 0.108 120.562 120.500 -0.077 0.000 2.096 210 R HA -0.108 4.238 4.340 0.009 0.000 0.235 210 R C 2.313 178.476 176.300 -0.228 0.000 1.127 210 R CA 1.023 57.072 56.100 -0.086 0.000 0.968 210 R CB -0.235 30.087 30.300 0.037 0.000 0.861 210 R HN 0.305 nan 8.270 nan 0.000 0.440 211 L N 0.707 121.683 121.223 -0.412 0.000 2.265 211 L HA -0.171 4.175 4.340 0.009 0.000 0.215 211 L C 2.355 179.053 176.870 -0.287 0.000 1.117 211 L CA 1.181 55.718 54.840 -0.505 0.000 0.782 211 L CB -0.319 41.317 42.059 -0.705 0.000 0.914 211 L HN 0.373 nan 8.230 nan 0.000 0.441 212 Q N -0.538 119.148 119.800 -0.190 0.000 2.181 212 Q HA -0.165 4.180 4.340 0.009 0.000 0.205 212 Q C 1.307 177.275 176.000 -0.053 0.000 0.980 212 Q CA 1.897 57.643 55.803 -0.094 0.000 0.862 212 Q CB -0.111 28.588 28.738 -0.064 0.000 0.905 212 Q HN 0.566 nan 8.270 nan 0.000 0.429 213 T N -2.908 111.596 114.554 -0.083 0.000 3.252 213 T HA 0.211 4.566 4.350 0.009 0.000 0.286 213 T C 1.092 175.735 174.700 -0.094 0.000 1.013 213 T CA -0.396 61.679 62.100 -0.040 0.000 0.914 213 T CB 0.106 68.962 68.868 -0.020 0.000 1.131 213 T HN -0.005 nan 8.240 nan 0.000 0.529 214 I N 0.741 121.162 120.570 -0.249 0.000 2.335 214 I HA 0.028 4.204 4.170 0.009 0.000 0.251 214 I C 1.311 177.192 176.117 -0.392 0.000 1.129 214 I CA 1.129 62.179 61.300 -0.416 0.000 1.402 214 I CB -0.257 37.334 38.000 -0.682 0.000 1.069 214 I HN 0.462 nan 8.210 nan 0.000 0.424 215 W N 0.225 121.505 121.300 -0.032 0.000 2.937 215 W HA 0.025 4.691 4.660 0.009 0.000 0.245 215 W C 2.138 178.651 176.519 -0.010 0.000 1.306 215 W CA 0.093 57.427 57.345 -0.018 0.000 1.470 215 W CB -0.197 29.250 29.460 -0.022 0.000 1.132 215 W HN -0.049 nan 8.180 nan 0.000 0.675 216 K N 0.315 120.788 120.400 0.121 0.000 2.361 216 K HA 0.040 4.365 4.320 0.009 0.000 0.194 216 K C 0.397 177.021 176.600 0.041 0.000 1.032 216 K CA 0.174 56.510 56.287 0.082 0.000 1.048 216 K CB 0.187 32.723 32.500 0.060 0.000 0.842 216 K HN 0.139 nan 8.250 nan 0.000 0.526 217 E N 1.689 121.893 120.200 0.006 0.000 2.418 217 E HA -0.009 4.346 4.350 0.009 0.000 0.261 217 E C -0.169 176.436 176.600 0.009 0.000 1.070 217 E CA 0.319 56.717 56.400 -0.004 0.000 0.931 217 E CB 0.606 30.283 29.700 -0.038 0.000 0.954 217 E HN 0.025 nan 8.360 nan 0.000 0.439 218 E N 2.140 122.344 120.200 0.007 0.000 2.222 218 E HA 0.320 4.676 4.350 0.009 0.000 0.272 218 E C -2.110 174.480 176.600 -0.017 0.000 0.982 218 E CA -2.128 54.275 56.400 0.006 0.000 0.842 218 E CB 0.749 30.455 29.700 0.010 0.000 1.144 218 E HN 0.292 nan 8.360 nan 0.000 0.397 219 P HA 0.210 nan 4.420 nan 0.000 0.274 219 P C 0.216 177.444 177.300 -0.119 0.000 1.256 219 P CA -0.341 62.716 63.100 -0.071 0.000 0.795 219 P CB 0.361 32.022 31.700 -0.065 0.000 1.038 220 I N -1.763 118.668 120.570 -0.231 0.000 2.823 220 I HA 0.397 4.573 4.170 0.009 0.000 0.290 220 I C -2.120 173.795 176.117 -0.338 0.000 1.091 220 I CA -2.528 58.545 61.300 -0.379 0.000 1.365 220 I CB 0.048 37.526 38.000 -0.871 0.000 1.427 220 I HN 0.107 nan 8.210 nan 0.000 0.583 221 P HA 0.081 nan 4.420 nan 0.000 0.280 221 P C -0.564 176.624 177.300 -0.186 0.000 1.300 221 P CA -0.263 62.762 63.100 -0.124 0.000 0.785 221 P CB 0.625 32.357 31.700 0.054 0.000 0.874 222 C N 5.494 124.715 119.300 -0.132 0.000 2.615 222 C HA 0.364 4.830 4.460 0.009 0.000 0.503 222 C C 0.723 175.953 174.990 0.401 0.000 1.039 222 C CA 0.185 59.232 59.018 0.048 0.000 1.226 222 C CB -2.263 25.454 27.740 -0.039 0.000 1.447 222 C HN 0.715 nan 8.230 nan 0.000 0.572 223 T N -0.041 114.791 114.554 0.464 0.000 2.907 223 T HA 0.626 4.982 4.350 0.009 0.000 0.290 223 T C 1.140 176.194 174.700 0.589 0.000 1.066 223 T CA -0.005 62.371 62.100 0.459 0.000 1.012 223 T CB 1.476 70.549 68.868 0.342 0.000 1.184 223 T HN 0.438 nan 8.240 nan 0.000 0.522 224 A N 0.272 123.319 122.820 0.377 0.000 1.948 224 A HA -0.221 4.105 4.320 0.009 0.000 0.220 224 A C 2.180 179.890 177.584 0.211 0.000 1.177 224 A CA 2.226 54.337 52.037 0.123 0.000 0.636 224 A CB -1.556 17.481 19.000 0.062 0.000 0.815 224 A HN 1.062 nan 8.150 nan 0.000 0.449 225 H N -2.796 116.391 119.070 0.195 0.000 2.357 225 H HA -0.192 4.370 4.556 0.009 0.000 0.301 225 H C 2.023 177.436 175.328 0.142 0.000 1.082 225 H CA 1.915 58.054 56.048 0.151 0.000 1.342 225 H CB -0.357 29.484 29.762 0.132 0.000 1.389 225 H HN 0.714 nan 8.280 nan 0.000 0.511 226 W N 1.524 122.840 121.300 0.027 0.000 2.363 226 W HA -0.175 4.490 4.660 0.008 0.000 0.296 226 W C 2.012 178.369 176.519 -0.269 0.000 1.212 226 W CA 2.073 59.351 57.345 -0.111 0.000 1.260 226 W CB -0.302 29.122 29.460 -0.061 0.000 1.131 226 W HN 0.330 nan 8.180 nan 0.000 0.530 227 H N -2.394 116.628 119.070 -0.080 0.000 2.415 227 H HA 0.048 4.610 4.556 0.011 0.000 0.297 227 H C 1.291 176.223 175.328 -0.659 0.000 1.048 227 H CA 2.139 57.877 56.048 -0.516 0.000 1.365 227 H CB -0.376 28.850 29.762 -0.895 0.000 1.421 227 H HN 0.100 nan 8.280 nan 0.000 0.533 228 F N -1.303 118.673 119.950 0.043 0.000 2.727 228 F HA 0.368 4.900 4.527 0.009 0.000 0.302 228 F C 1.685 177.432 175.800 -0.089 0.000 1.107 228 F CA 0.537 58.534 58.000 -0.006 0.000 1.277 228 F CB 0.330 39.221 39.000 -0.182 0.000 1.079 228 F HN 0.306 nan 8.300 nan 0.000 0.594 229 G N 0.275 108.988 108.800 -0.145 0.000 2.520 229 G HA2 -0.080 3.886 3.960 0.009 0.000 0.248 229 G HA3 -0.080 3.886 3.960 0.009 0.000 0.248 229 G C -0.242 174.602 174.900 -0.094 0.000 1.161 229 G CA 0.043 44.963 45.100 -0.300 0.000 0.946 229 G HN 0.541 nan 8.290 nan 0.000 0.565 230 Q N 0.000 119.811 119.800 0.018 0.000 2.315 230 Q HA 0.000 4.346 4.340 0.009 0.000 0.214 230 Q CA 0.000 55.854 55.803 0.084 0.000 1.022 230 Q CB 0.000 28.775 28.738 0.061 0.000 1.108 230 Q HN 0.000 nan 8.270 nan 0.000 0.481