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 1sg0_1_A 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 0.000 177.513 177.584 -0.118 0.000 1.274 1 A CA 0.000 51.983 52.037 -0.091 0.000 0.836 1 A CB 0.000 18.962 19.000 -0.064 0.000 0.831 2 G N 1.766 110.474 108.800 -0.154 0.000 2.915 2 G HA2 0.176 4.139 3.960 0.006 0.000 0.337 2 G HA3 0.176 4.139 3.960 0.006 0.000 0.337 2 G C -0.758 173.979 174.900 -0.272 0.000 1.477 2 G CA -0.005 44.981 45.100 -0.191 0.000 0.916 2 G HN 1.048 nan 8.290 nan 0.000 0.550 3 K N 0.318 120.527 120.400 -0.319 0.000 2.426 3 K HA 0.522 4.846 4.320 0.006 0.000 0.251 3 K C -0.285 176.231 176.600 -0.141 0.000 0.941 3 K CA -0.782 55.270 56.287 -0.392 0.000 0.808 3 K CB 2.368 34.252 32.500 -1.027 0.000 1.265 3 K HN 0.603 nan 8.250 nan 0.000 0.432 4 K N 1.246 121.622 120.400 -0.040 0.000 2.244 4 K HA 0.562 4.885 4.320 0.006 0.000 0.260 4 K C -0.730 175.955 176.600 0.142 0.000 0.951 4 K CA -0.819 55.498 56.287 0.050 0.000 0.826 4 K CB 1.925 34.452 32.500 0.044 0.000 1.108 4 K HN 0.180 nan 8.250 nan 0.000 0.433 5 V N 3.773 123.770 119.914 0.137 0.000 2.656 5 V HA 0.395 4.518 4.120 0.006 0.000 0.307 5 V C -1.135 174.999 176.094 0.067 0.000 1.051 5 V CA -1.040 61.344 62.300 0.139 0.000 0.893 5 V CB 1.725 33.638 31.823 0.149 0.000 0.999 5 V HN 0.555 nan 8.190 nan 0.000 0.426 6 L N 6.088 127.332 121.223 0.035 0.000 2.333 6 L HA 0.696 5.039 4.340 0.006 0.000 0.280 6 L C -0.785 176.015 176.870 -0.116 0.000 1.004 6 L CA 0.062 54.894 54.840 -0.013 0.000 0.820 6 L CB 1.328 43.402 42.059 0.024 0.000 1.247 6 L HN 0.573 nan 8.230 nan 0.000 0.416 7 I N 5.970 126.472 120.570 -0.113 0.000 2.355 7 I HA 0.346 4.519 4.170 0.006 0.000 0.288 7 I C -0.713 175.286 176.117 -0.197 0.000 0.999 7 I CA -0.867 60.341 61.300 -0.154 0.000 1.163 7 I CB 1.772 39.732 38.000 -0.066 0.000 1.316 7 I HN 0.276 nan 8.210 nan 0.000 0.454 8 V N 7.255 126.942 119.914 -0.379 0.000 2.348 8 V HA 0.174 4.297 4.120 0.006 0.000 0.270 8 V C -0.630 175.379 176.094 -0.140 0.000 1.037 8 V CA -0.581 61.460 62.300 -0.432 0.000 0.872 8 V CB 0.640 31.908 31.823 -0.926 0.000 1.002 8 V HN 0.470 nan 8.190 nan 0.000 0.464 9 Y N 4.502 124.697 120.300 -0.176 0.000 2.331 9 Y HA 0.701 5.255 4.550 0.005 0.000 0.338 9 Y C 0.128 176.021 175.900 -0.011 0.000 0.992 9 Y CA -1.123 56.949 58.100 -0.047 0.000 1.121 9 Y CB 1.662 40.114 38.460 -0.012 0.000 1.184 9 Y HN 0.593 nan 8.280 nan 0.000 0.469 10 A N 6.712 129.304 122.820 -0.380 0.000 2.978 10 A HA 0.410 4.734 4.320 0.006 0.000 0.341 10 A C -1.515 175.965 177.584 -0.173 0.000 1.105 10 A CA -0.324 51.519 52.037 -0.325 0.000 0.819 10 A CB -0.245 18.611 19.000 -0.240 0.000 1.080 10 A HN 0.835 nan 8.150 nan 0.000 0.476 11 H N 0.540 119.339 119.070 -0.452 0.000 2.974 11 H HA 0.275 4.835 4.556 0.006 0.000 0.366 11 H C -0.038 175.153 175.328 -0.229 0.000 1.155 11 H CA -0.250 55.642 56.048 -0.262 0.000 1.186 11 H CB 1.951 31.558 29.762 -0.257 0.000 1.799 11 H HN 0.476 nan 8.280 nan 0.000 0.541 12 Q N 1.365 120.903 119.800 -0.438 0.000 2.311 12 Q HA -0.009 4.334 4.340 0.006 0.000 0.203 12 Q C -0.018 176.017 176.000 0.059 0.000 0.954 12 Q CA 0.745 56.330 55.803 -0.363 0.000 0.885 12 Q CB 0.501 28.884 28.738 -0.592 0.000 0.963 12 Q HN 0.348 nan 8.270 nan 0.000 0.471 13 E N 0.275 120.685 120.200 0.349 0.000 2.129 13 E HA 0.196 4.550 4.350 0.006 0.000 0.268 13 E C -2.177 174.523 176.600 0.167 0.000 0.900 13 E CA -2.682 53.849 56.400 0.219 0.000 0.755 13 E CB 1.264 31.083 29.700 0.197 0.000 1.117 13 E HN -0.191 nan 8.360 nan 0.000 0.410 14 P HA -0.131 nan 4.420 nan 0.000 0.218 14 P C 0.062 177.381 177.300 0.031 0.000 1.148 14 P CA 1.328 64.489 63.100 0.102 0.000 0.822 14 P CB 0.267 32.012 31.700 0.075 0.000 0.784 15 K N -0.341 120.074 120.400 0.024 0.000 2.487 15 K HA 0.078 4.401 4.320 0.006 0.000 0.192 15 K C 0.959 177.551 176.600 -0.013 0.000 1.027 15 K CA 0.058 56.348 56.287 0.005 0.000 1.054 15 K CB -0.165 32.347 32.500 0.020 0.000 0.824 15 K HN 0.256 nan 8.250 nan 0.000 0.510 16 S N -0.259 115.399 115.700 -0.069 0.000 2.608 16 S HA 0.034 4.508 4.470 0.006 0.000 0.261 16 S C 0.915 175.471 174.600 -0.074 0.000 1.314 16 S CA -0.692 57.422 58.200 -0.144 0.000 0.992 16 S CB 0.387 63.210 63.200 -0.628 0.000 0.935 16 S HN 0.184 nan 8.310 nan 0.000 0.564 17 F N 1.562 121.415 119.950 -0.160 0.000 2.171 17 F HA -0.080 4.450 4.527 0.005 0.000 0.300 17 F C 2.278 178.011 175.800 -0.112 0.000 1.090 17 F CA 1.792 59.730 58.000 -0.103 0.000 1.293 17 F CB -0.596 38.358 39.000 -0.077 0.000 1.013 17 F HN 0.640 nan 8.300 nan 0.000 0.486 18 N N 0.246 118.911 118.700 -0.059 0.000 2.120 18 N HA -0.150 4.593 4.740 0.006 0.000 0.188 18 N C 2.118 177.646 175.510 0.030 0.000 1.024 18 N CA 1.347 54.382 53.050 -0.024 0.000 0.852 18 N CB -0.797 37.737 38.487 0.078 0.000 1.003 18 N HN 0.449 nan 8.380 nan 0.000 0.424 19 G N 0.381 109.177 108.800 -0.007 0.000 2.440 19 G HA2 -0.204 3.760 3.960 0.006 0.000 0.218 19 G HA3 -0.204 3.760 3.960 0.006 0.000 0.218 19 G C 1.764 176.568 174.900 -0.160 0.000 1.154 19 G CA 0.845 45.919 45.100 -0.044 0.000 0.767 19 G HN 0.248 nan 8.290 nan 0.000 0.552 20 S N 0.346 115.937 115.700 -0.180 0.000 2.368 20 S HA 0.021 4.494 4.470 0.006 0.000 0.224 20 S C 2.291 176.768 174.600 -0.204 0.000 1.029 20 S CA 0.700 58.777 58.200 -0.205 0.000 0.988 20 S CB -0.215 62.828 63.200 -0.261 0.000 0.838 20 S HN 0.309 nan 8.310 nan 0.000 0.462 21 L N 1.351 122.410 121.223 -0.274 0.000 2.093 21 L HA -0.088 4.255 4.340 0.006 0.000 0.208 21 L C 2.719 179.638 176.870 0.081 0.000 1.085 21 L CA 1.075 55.838 54.840 -0.128 0.000 0.755 21 L CB -0.447 41.382 42.059 -0.383 0.000 0.904 21 L HN 0.239 nan 8.230 nan 0.000 0.435 22 K N 0.583 120.943 120.400 -0.066 0.000 2.025 22 K HA -0.164 4.160 4.320 0.006 0.000 0.207 22 K C 1.751 178.279 176.600 -0.120 0.000 1.049 22 K CA 1.429 57.645 56.287 -0.117 0.000 0.933 22 K CB -0.132 32.081 32.500 -0.478 0.000 0.714 22 K HN 0.297 nan 8.250 nan 0.000 0.438 23 N N 0.908 119.517 118.700 -0.152 0.000 2.166 23 N HA -0.128 4.616 4.740 0.006 0.000 0.186 23 N C 1.921 177.380 175.510 -0.085 0.000 1.019 23 N CA 0.965 53.942 53.050 -0.122 0.000 0.856 23 N CB -0.391 38.026 38.487 -0.117 0.000 0.993 23 N HN -0.012 nan 8.380 nan 0.000 0.426 24 V N 1.512 121.390 119.914 -0.060 0.000 2.407 24 V HA -0.176 3.947 4.120 0.006 0.000 0.248 24 V C 2.358 178.365 176.094 -0.146 0.000 1.055 24 V CA 1.715 63.969 62.300 -0.078 0.000 1.049 24 V CB -0.833 30.973 31.823 -0.029 0.000 0.662 24 V HN 0.292 nan 8.190 nan 0.000 0.455 25 A N -0.331 122.424 122.820 -0.109 0.000 1.877 25 A HA -0.154 4.170 4.320 0.006 0.000 0.216 25 A C 2.381 179.881 177.584 -0.140 0.000 1.186 25 A CA 2.033 53.951 52.037 -0.198 0.000 0.620 25 A CB -0.663 18.332 19.000 -0.008 0.000 0.822 25 A HN 0.329 nan 8.150 nan 0.000 0.443 26 V N 0.785 120.644 119.914 -0.092 0.000 2.295 26 V HA -0.261 3.863 4.120 0.006 0.000 0.246 26 V C 2.221 178.270 176.094 -0.074 0.000 1.049 26 V CA 2.322 64.576 62.300 -0.076 0.000 1.024 26 V CB -0.853 30.925 31.823 -0.076 0.000 0.648 26 V HN 0.513 nan 8.190 nan 0.000 0.447 27 D N -0.257 120.093 120.400 -0.083 0.000 2.092 27 D HA -0.195 4.448 4.640 0.006 0.000 0.193 27 D C 2.205 178.458 176.300 -0.079 0.000 0.994 27 D CA 1.717 55.673 54.000 -0.073 0.000 0.828 27 D CB -0.202 40.554 40.800 -0.073 0.000 0.963 27 D HN 0.493 nan 8.370 nan 0.000 0.450 28 E N 0.789 120.920 120.200 -0.116 0.000 2.047 28 E HA -0.084 4.269 4.350 0.006 0.000 0.191 28 E C 2.280 178.826 176.600 -0.089 0.000 0.987 28 E CA 0.733 57.058 56.400 -0.124 0.000 0.799 28 E CB -0.453 29.123 29.700 -0.205 0.000 0.752 28 E HN 0.240 nan 8.360 nan 0.000 0.449 29 L N 0.022 121.190 121.223 -0.091 0.000 2.093 29 L HA -0.107 4.237 4.340 0.006 0.000 0.208 29 L C 2.645 179.521 176.870 0.009 0.000 1.085 29 L CA 1.286 56.117 54.840 -0.016 0.000 0.755 29 L CB -0.551 41.501 42.059 -0.012 0.000 0.904 29 L HN 0.168 nan 8.230 nan 0.000 0.435 30 S N -0.044 115.646 115.700 -0.017 0.000 2.368 30 S HA -0.214 4.259 4.470 0.006 0.000 0.224 30 S C 2.210 176.803 174.600 -0.012 0.000 1.029 30 S CA 1.164 59.357 58.200 -0.012 0.000 0.988 30 S CB -0.160 63.027 63.200 -0.022 0.000 0.838 30 S HN 0.319 nan 8.310 nan 0.000 0.462 31 R N 0.390 120.877 120.500 -0.021 0.000 2.120 31 R HA -0.051 4.292 4.340 0.006 0.000 0.234 31 R C 2.258 178.553 176.300 -0.009 0.000 1.123 31 R CA 1.677 57.765 56.100 -0.020 0.000 0.975 31 R CB -0.264 30.018 30.300 -0.030 0.000 0.866 31 R HN 0.540 nan 8.270 nan 0.000 0.446 32 Q N -1.252 118.550 119.800 0.005 0.000 2.436 32 Q HA 0.020 4.364 4.340 0.006 0.000 0.209 32 Q C 0.821 176.828 176.000 0.012 0.000 0.965 32 Q CA 0.774 56.592 55.803 0.025 0.000 0.910 32 Q CB 0.527 29.314 28.738 0.081 0.000 0.980 32 Q HN 0.696 nan 8.270 nan 0.000 0.491 33 G N -0.163 108.640 108.800 0.004 0.000 2.159 33 G HA2 -0.247 3.716 3.960 0.006 0.000 0.227 33 G HA3 -0.247 3.716 3.960 0.006 0.000 0.227 33 G C 0.169 175.060 174.900 -0.015 0.000 0.986 33 G CA -0.200 44.893 45.100 -0.012 0.000 0.651 33 G HN 0.347 nan 8.290 nan 0.000 0.523 34 C N 1.245 120.552 119.300 0.011 0.000 2.657 34 C HA 0.598 5.061 4.460 0.006 0.000 0.404 34 C C 1.279 176.278 174.990 0.016 0.000 1.291 34 C CA 0.302 59.331 59.018 0.018 0.000 2.218 34 C CB 0.697 28.509 27.740 0.119 0.000 2.687 34 C HN 0.508 nan 8.230 nan 0.000 0.634 35 T N 2.415 116.976 114.554 0.011 0.000 2.749 35 T HA 0.438 4.791 4.350 0.006 0.000 0.295 35 T C -0.237 174.484 174.700 0.035 0.000 0.936 35 T CA -0.083 62.025 62.100 0.015 0.000 1.060 35 T CB 0.407 69.279 68.868 0.007 0.000 0.904 35 T HN 0.468 nan 8.240 nan 0.000 0.500 36 V N 4.155 124.084 119.914 0.026 0.000 2.540 36 V HA 0.598 4.721 4.120 0.006 0.000 0.302 36 V C 0.100 176.205 176.094 0.018 0.000 1.035 36 V CA -0.773 61.542 62.300 0.024 0.000 0.873 36 V CB 2.190 34.018 31.823 0.009 0.000 0.992 36 V HN 0.929 nan 8.190 nan 0.000 0.428 37 T N 3.541 118.107 114.554 0.020 0.000 2.876 37 T HA 0.688 5.041 4.350 0.006 0.000 0.289 37 T C -0.770 173.933 174.700 0.005 0.000 1.014 37 T CA -0.517 61.596 62.100 0.022 0.000 0.986 37 T CB 1.999 70.893 68.868 0.043 0.000 1.021 37 T HN 0.355 nan 8.240 nan 0.000 0.458 38 V N 2.195 122.112 119.914 0.006 0.000 2.487 38 V HA 0.509 4.632 4.120 0.006 0.000 0.298 38 V C -0.195 175.913 176.094 0.024 0.000 1.028 38 V CA -0.780 61.517 62.300 -0.005 0.000 0.860 38 V CB 2.102 33.910 31.823 -0.026 0.000 0.991 38 V HN 0.956 nan 8.190 nan 0.000 0.427 39 S N 2.971 118.675 115.700 0.008 0.000 2.488 39 S HA 0.226 4.700 4.470 0.006 0.000 0.310 39 S C -0.275 174.353 174.600 0.047 0.000 1.093 39 S CA -0.380 57.833 58.200 0.022 0.000 1.129 39 S CB 0.286 63.470 63.200 -0.028 0.000 0.989 39 S HN 0.806 nan 8.310 nan 0.000 0.479 40 D N 4.149 124.627 120.400 0.129 0.000 2.483 40 D HA 0.161 4.805 4.640 0.006 0.000 0.220 40 D C 1.273 177.657 176.300 0.140 0.000 1.173 40 D CA -0.267 53.879 54.000 0.244 0.000 0.964 40 D CB 0.172 41.136 40.800 0.274 0.000 1.046 40 D HN 0.424 nan 8.370 nan 0.000 0.517 41 L N 2.767 123.993 121.223 0.005 0.000 2.013 41 L HA -0.275 4.068 4.340 0.006 0.000 0.212 41 L C 1.707 178.577 176.870 -0.000 0.000 1.073 41 L CA 1.277 56.079 54.840 -0.064 0.000 0.753 41 L CB -0.590 41.296 42.059 -0.289 0.000 0.890 41 L HN 0.442 nan 8.230 nan 0.000 0.432 42 Y N -0.147 120.182 120.300 0.049 0.000 2.200 42 Y HA -0.159 4.394 4.550 0.006 0.000 0.290 42 Y C 2.660 178.617 175.900 0.095 0.000 1.137 42 Y CA 1.089 59.227 58.100 0.063 0.000 1.163 42 Y CB -0.690 37.778 38.460 0.014 0.000 0.988 42 Y HN 0.115 nan 8.280 nan 0.000 0.518 43 A N -0.358 122.619 122.820 0.262 0.000 2.015 43 A HA -0.172 4.152 4.320 0.006 0.000 0.219 43 A C 2.047 179.731 177.584 0.166 0.000 1.163 43 A CA 1.625 53.780 52.037 0.196 0.000 0.646 43 A CB -0.731 18.379 19.000 0.184 0.000 0.806 43 A HN 0.480 nan 8.150 nan 0.000 0.448 44 M N -0.758 118.949 119.600 0.179 0.000 2.595 44 M HA 0.063 4.547 4.480 0.006 0.000 0.248 44 M C -0.062 176.344 176.300 0.176 0.000 1.119 44 M CA 0.071 55.480 55.300 0.182 0.000 1.079 44 M CB -0.027 32.714 32.600 0.236 0.000 1.472 44 M HN 0.366 nan 8.290 nan 0.000 0.501 45 N N 0.768 119.572 118.700 0.173 0.000 2.735 45 N HA -0.207 4.536 4.740 0.006 0.000 0.248 45 N C -0.561 175.026 175.510 0.127 0.000 1.083 45 N CA 0.562 53.696 53.050 0.140 0.000 0.703 45 N CB -1.728 36.818 38.487 0.098 0.000 1.005 45 N HN 0.328 nan 8.380 nan 0.000 0.550 46 F N 1.822 121.791 119.950 0.031 0.000 2.612 46 F HA -0.001 4.529 4.527 0.006 0.000 0.389 46 F C 1.226 177.042 175.800 0.026 0.000 1.055 46 F CA -0.005 58.019 58.000 0.039 0.000 1.232 46 F CB 0.497 39.528 39.000 0.052 0.000 1.044 46 F HN 0.056 nan 8.300 nan 0.000 0.560 47 E N 8.305 128.111 120.200 -0.657 0.000 2.265 47 E HA 0.187 4.540 4.350 0.006 0.000 0.272 47 E C -2.272 174.140 176.600 -0.313 0.000 1.067 47 E CA -1.716 54.442 56.400 -0.403 0.000 0.900 47 E CB 1.063 30.536 29.700 -0.379 0.000 1.017 47 E HN 0.311 nan 8.360 nan 0.000 0.431 48 P HA 0.091 nan 4.420 nan 0.000 0.238 48 P C -0.597 176.706 177.300 0.005 0.000 1.183 48 P CA 0.208 63.347 63.100 0.064 0.000 0.813 48 P CB 0.421 32.170 31.700 0.083 0.000 0.944 49 R N 0.877 121.354 120.500 -0.038 0.000 2.442 49 R HA 0.480 4.823 4.340 0.006 0.000 0.291 49 R C 0.196 176.441 176.300 -0.091 0.000 1.069 49 R CA -0.341 55.724 56.100 -0.058 0.000 1.022 49 R CB 0.353 30.625 30.300 -0.047 0.000 0.976 49 R HN -0.008 nan 8.270 nan 0.000 0.443 50 A N 3.017 125.720 122.820 -0.195 0.000 2.415 50 A HA 0.283 4.606 4.320 0.006 0.000 0.309 50 A C 0.327 177.783 177.584 -0.213 0.000 1.356 50 A CA -0.286 51.481 52.037 -0.450 0.000 0.998 50 A CB 0.011 18.377 19.000 -1.057 0.000 1.145 50 A HN 0.806 nan 8.150 nan 0.000 0.545 51 T N -1.397 113.229 114.554 0.120 0.000 2.831 51 T HA 0.484 4.838 4.350 0.006 0.000 0.287 51 T C 0.389 175.230 174.700 0.235 0.000 1.070 51 T CA 0.050 62.245 62.100 0.157 0.000 1.010 51 T CB 1.240 70.104 68.868 -0.007 0.000 1.264 51 T HN 0.392 nan 8.240 nan 0.000 0.532 52 D N -0.376 119.875 120.400 -0.248 0.000 2.378 52 D HA -0.041 4.602 4.640 0.006 0.000 0.222 52 D C 1.225 177.467 176.300 -0.097 0.000 0.980 52 D CA 0.631 54.385 54.000 -0.409 0.000 0.907 52 D CB -0.270 39.957 40.800 -0.954 0.000 0.899 52 D HN 0.646 nan 8.370 nan 0.000 0.527 53 K N -0.140 120.231 120.400 -0.048 0.000 2.486 53 K HA -0.015 4.308 4.320 0.006 0.000 0.194 53 K C 0.440 177.052 176.600 0.020 0.000 1.033 53 K CA 0.451 56.724 56.287 -0.024 0.000 1.004 53 K CB 0.254 32.733 32.500 -0.035 0.000 0.798 53 K HN 0.078 nan 8.250 nan 0.000 0.495 54 D N 0.474 120.926 120.400 0.087 0.000 2.349 54 D HA 0.029 4.673 4.640 0.006 0.000 0.224 54 D C -0.232 176.101 176.300 0.055 0.000 1.029 54 D CA 0.639 54.697 54.000 0.095 0.000 0.879 54 D CB 0.178 41.108 40.800 0.217 0.000 0.906 54 D HN 0.063 nan 8.370 nan 0.000 0.528 55 I N 0.249 120.850 120.570 0.052 0.000 2.406 55 I HA 0.149 4.323 4.170 0.006 0.000 0.290 55 I C 0.283 176.409 176.117 0.015 0.000 0.999 55 I CA -0.370 60.950 61.300 0.034 0.000 1.124 55 I CB 2.135 40.173 38.000 0.064 0.000 1.289 55 I HN -0.373 nan 8.210 nan 0.000 0.441 56 T N 4.316 118.872 114.554 0.004 0.000 2.922 56 T HA 0.694 5.048 4.350 0.006 0.000 0.285 56 T C 0.712 175.409 174.700 -0.005 0.000 1.005 56 T CA 0.437 62.534 62.100 -0.004 0.000 1.061 56 T CB 1.450 70.313 68.868 -0.009 0.000 1.007 56 T HN 1.063 nan 8.240 nan 0.000 0.502 57 G N 2.177 110.972 108.800 -0.007 0.000 2.554 57 G HA2 -0.167 3.796 3.960 0.006 0.000 0.253 57 G HA3 -0.167 3.796 3.960 0.006 0.000 0.253 57 G C -0.003 174.895 174.900 -0.004 0.000 1.172 57 G CA -0.037 45.059 45.100 -0.007 0.000 0.950 57 G HN 1.368 nan 8.290 nan 0.000 0.557 58 T N -0.841 113.713 114.554 -0.000 0.000 2.841 58 T HA 0.728 5.082 4.350 0.006 0.000 0.283 58 T C 0.315 175.026 174.700 0.018 0.000 1.000 58 T CA -0.594 61.510 62.100 0.006 0.000 0.977 58 T CB 1.822 70.691 68.868 0.002 0.000 0.979 58 T HN 0.843 nan 8.240 nan 0.000 0.446 59 L N 2.651 123.895 121.223 0.035 0.000 2.467 59 L HA 0.227 4.571 4.340 0.006 0.000 0.270 59 L C 2.031 178.927 176.870 0.042 0.000 1.205 59 L CA -0.535 54.343 54.840 0.064 0.000 0.828 59 L CB 0.705 42.835 42.059 0.119 0.000 1.101 59 L HN 1.040 nan 8.230 nan 0.000 0.479 60 S N -0.065 115.656 115.700 0.035 0.000 2.481 60 S HA -0.064 4.409 4.470 0.006 0.000 0.231 60 S C 0.760 175.371 174.600 0.019 0.000 0.996 60 S CA 0.391 58.598 58.200 0.012 0.000 0.942 60 S CB -0.104 63.090 63.200 -0.010 0.000 0.768 60 S HN 0.771 nan 8.310 nan 0.000 0.520 61 N N 1.191 119.917 118.700 0.043 0.000 2.751 61 N HA 0.246 4.990 4.740 0.006 0.000 0.238 61 N C -2.828 172.731 175.510 0.082 0.000 1.351 61 N CA -1.322 51.756 53.050 0.046 0.000 0.751 61 N CB 1.616 40.121 38.487 0.030 0.000 1.342 61 N HN 0.055 nan 8.380 nan 0.000 0.540 62 P HA 0.008 nan 4.420 nan 0.000 0.239 62 P C 0.509 177.848 177.300 0.066 0.000 1.184 62 P CA 0.613 63.756 63.100 0.073 0.000 0.760 62 P CB 0.740 32.465 31.700 0.041 0.000 0.884 63 E N -0.032 120.205 120.200 0.062 0.000 2.042 63 E HA 0.060 4.413 4.350 0.006 0.000 0.189 63 E C 0.620 177.261 176.600 0.069 0.000 0.974 63 E CA 0.830 57.261 56.400 0.051 0.000 0.806 63 E CB 0.030 29.752 29.700 0.036 0.000 0.769 63 E HN 0.128 nan 8.360 nan 0.000 0.451 64 V N 2.189 122.152 119.914 0.082 0.000 2.482 64 V HA 0.198 4.321 4.120 0.006 0.000 0.295 64 V C -0.871 175.306 176.094 0.139 0.000 1.026 64 V CA -0.828 61.529 62.300 0.096 0.000 0.856 64 V CB 1.427 33.282 31.823 0.053 0.000 1.001 64 V HN 0.052 nan 8.190 nan 0.000 0.424 65 F N 5.461 125.428 119.950 0.029 0.000 2.444 65 F HA 0.433 4.964 4.527 0.006 0.000 0.360 65 F C 0.462 176.297 175.800 0.058 0.000 1.106 65 F CA -0.097 57.928 58.000 0.041 0.000 1.170 65 F CB 0.479 39.509 39.000 0.050 0.000 1.113 65 F HN 0.540 nan 8.300 nan 0.000 0.521 66 N N 6.240 124.588 118.700 -0.587 0.000 2.564 66 N HA 0.003 4.747 4.740 0.006 0.000 0.248 66 N C 0.571 175.636 175.510 -0.741 0.000 0.986 66 N CA -0.299 52.470 53.050 -0.469 0.000 0.921 66 N CB 0.336 38.696 38.487 -0.212 0.000 1.136 66 N HN 0.792 nan 8.380 nan 0.000 0.509 67 Y N 3.757 123.541 120.300 -0.859 0.000 2.114 67 Y HA -0.155 4.398 4.550 0.005 0.000 0.282 67 Y C 2.021 177.781 175.900 -0.233 0.000 1.165 67 Y CA 2.644 60.402 58.100 -0.570 0.000 1.148 67 Y CB -0.336 38.018 38.460 -0.177 0.000 0.972 67 Y HN 0.598 nan 8.280 nan 0.000 0.504 68 G N -0.810 107.940 108.800 -0.083 0.000 2.459 68 G HA2 -0.257 3.707 3.960 0.006 0.000 0.217 68 G HA3 -0.257 3.707 3.960 0.006 0.000 0.217 68 G C 1.725 176.577 174.900 -0.080 0.000 1.183 68 G CA 1.574 46.648 45.100 -0.043 0.000 0.776 68 G HN 0.368 nan 8.290 nan 0.000 0.552 69 V N 0.697 120.555 119.914 -0.092 0.000 2.307 69 V HA -0.117 4.006 4.120 0.006 0.000 0.245 69 V C 2.837 178.879 176.094 -0.087 0.000 1.045 69 V CA 1.947 64.218 62.300 -0.048 0.000 1.024 69 V CB -0.338 31.448 31.823 -0.061 0.000 0.651 69 V HN 0.288 nan 8.190 nan 0.000 0.449 70 E N 0.804 120.891 120.200 -0.190 0.000 2.051 70 E HA -0.199 4.155 4.350 0.006 0.000 0.192 70 E C 2.455 178.979 176.600 -0.128 0.000 0.991 70 E CA 2.146 58.460 56.400 -0.142 0.000 0.799 70 E CB -0.745 28.874 29.700 -0.135 0.000 0.748 70 E HN 0.821 nan 8.360 nan 0.000 0.449 71 T N -1.861 112.541 114.554 -0.252 0.000 2.867 71 T HA -0.161 4.193 4.350 0.006 0.000 0.268 71 T C 1.942 176.646 174.700 0.006 0.000 1.057 71 T CA 1.536 63.518 62.100 -0.196 0.000 1.136 71 T CB -0.515 68.106 68.868 -0.412 0.000 0.874 71 T HN 0.357 nan 8.240 nan 0.000 0.466 72 H N 0.820 119.828 119.070 -0.103 0.000 2.321 72 H HA -0.083 4.476 4.556 0.006 0.000 0.300 72 H C 2.523 177.859 175.328 0.013 0.000 1.087 72 H CA 1.567 57.589 56.048 -0.043 0.000 1.319 72 H CB 0.010 29.730 29.762 -0.071 0.000 1.379 72 H HN 0.418 nan 8.280 nan 0.000 0.501 73 E N 0.814 120.995 120.200 -0.032 0.000 2.077 73 E HA -0.117 4.237 4.350 0.006 0.000 0.193 73 E C 2.220 178.798 176.600 -0.036 0.000 0.989 73 E CA 1.324 57.659 56.400 -0.107 0.000 0.800 73 E CB -0.374 29.270 29.700 -0.093 0.000 0.746 73 E HN 0.530 nan 8.360 nan 0.000 0.452 74 A N -0.364 122.456 122.820 0.001 0.000 1.933 74 A HA -0.180 4.143 4.320 0.006 0.000 0.218 74 A C 2.216 179.815 177.584 0.026 0.000 1.175 74 A CA 1.573 53.613 52.037 0.005 0.000 0.628 74 A CB -1.042 17.961 19.000 0.006 0.000 0.814 74 A HN 0.532 nan 8.150 nan 0.000 0.444 75 Y N 0.833 121.122 120.300 -0.019 0.000 2.145 75 Y HA -0.186 4.367 4.550 0.006 0.000 0.286 75 Y C 2.172 178.074 175.900 0.003 0.000 1.145 75 Y CA 2.270 60.370 58.100 0.001 0.000 1.148 75 Y CB -0.224 38.264 38.460 0.047 0.000 0.981 75 Y HN 0.255 nan 8.280 nan 0.000 0.507 76 K N -0.614 119.764 120.400 -0.037 0.000 2.211 76 K HA -0.130 4.194 4.320 0.006 0.000 0.203 76 K C 1.334 177.841 176.600 -0.155 0.000 1.050 76 K CA 1.103 57.314 56.287 -0.126 0.000 0.945 76 K CB -0.004 32.461 32.500 -0.059 0.000 0.732 76 K HN 0.350 nan 8.250 nan 0.000 0.451 77 Q N 0.329 120.056 119.800 -0.121 0.000 2.220 77 Q HA 0.127 4.471 4.340 0.006 0.000 0.205 77 Q C -0.560 175.377 176.000 -0.106 0.000 0.865 77 Q CA 0.009 55.752 55.803 -0.100 0.000 0.960 77 Q CB 0.684 29.380 28.738 -0.069 0.000 1.097 77 Q HN 0.186 nan 8.270 nan 0.000 0.493 78 R N -0.216 120.191 120.500 -0.155 0.000 3.333 78 R HA -0.124 4.219 4.340 0.006 0.000 0.256 78 R C -0.161 176.092 176.300 -0.077 0.000 1.010 78 R CA 0.710 56.727 56.100 -0.138 0.000 0.680 78 R CB -2.626 27.601 30.300 -0.122 0.000 1.102 78 R HN -0.009 nan 8.270 nan 0.000 0.440 79 S N 0.073 115.739 115.700 -0.056 0.000 2.809 79 S HA 0.269 4.743 4.470 0.006 0.000 0.248 79 S C 0.250 174.841 174.600 -0.014 0.000 1.071 79 S CA -0.516 57.666 58.200 -0.031 0.000 1.059 79 S CB 0.496 63.681 63.200 -0.025 0.000 0.923 79 S HN 0.204 nan 8.310 nan 0.000 0.516 80 L N 1.838 123.055 121.223 -0.009 0.000 2.421 80 L HA 0.604 4.948 4.340 0.006 0.000 0.263 80 L C 0.800 177.669 176.870 -0.002 0.000 1.122 80 L CA -0.797 54.046 54.840 0.005 0.000 0.804 80 L CB 0.614 42.688 42.059 0.025 0.000 1.150 80 L HN 0.264 nan 8.230 nan 0.000 0.457 81 A N 0.908 123.729 122.820 0.002 0.000 2.520 81 A HA 0.118 4.442 4.320 0.006 0.000 0.235 81 A C 1.267 178.847 177.584 -0.006 0.000 1.065 81 A CA 0.384 52.418 52.037 -0.005 0.000 0.764 81 A CB 0.256 19.251 19.000 -0.009 0.000 1.002 81 A HN 0.922 nan 8.150 nan 0.000 0.502 82 S N 0.900 116.598 115.700 -0.003 0.000 2.399 82 S HA -0.203 4.270 4.470 0.006 0.000 0.231 82 S C 1.281 175.894 174.600 0.022 0.000 1.022 82 S CA 1.435 59.638 58.200 0.006 0.000 0.983 82 S CB -0.494 62.711 63.200 0.010 0.000 0.803 82 S HN 0.869 nan 8.310 nan 0.000 0.480 83 D N 2.110 122.521 120.400 0.019 0.000 2.144 83 D HA -0.108 4.535 4.640 0.006 0.000 0.199 83 D C 1.888 178.251 176.300 0.104 0.000 0.984 83 D CA 0.963 55.000 54.000 0.062 0.000 0.834 83 D CB -0.626 40.163 40.800 -0.018 0.000 0.955 83 D HN 0.548 nan 8.370 nan 0.000 0.465 84 I N 1.207 121.797 120.570 0.034 0.000 2.233 84 I HA -0.213 3.960 4.170 0.006 0.000 0.243 84 I C 2.644 178.724 176.117 -0.063 0.000 1.093 84 I CA 1.730 63.029 61.300 -0.001 0.000 1.380 84 I CB -0.613 37.373 38.000 -0.023 0.000 1.067 84 I HN 0.148 nan 8.210 nan 0.000 0.413 85 T N -2.127 112.400 114.554 -0.044 0.000 2.833 85 T HA -0.176 4.178 4.350 0.006 0.000 0.269 85 T C 1.498 176.177 174.700 -0.035 0.000 1.054 85 T CA 1.378 63.440 62.100 -0.063 0.000 1.135 85 T CB -0.435 68.415 68.868 -0.030 0.000 0.869 85 T HN 0.188 nan 8.240 nan 0.000 0.466 86 D N 1.285 121.695 120.400 0.017 0.000 2.117 86 D HA -0.066 4.577 4.640 0.006 0.000 0.197 86 D C 2.385 178.727 176.300 0.071 0.000 0.987 86 D CA 0.985 55.018 54.000 0.055 0.000 0.829 86 D CB -0.189 40.665 40.800 0.090 0.000 0.961 86 D HN 0.415 nan 8.370 nan 0.000 0.460 87 E N 0.738 120.981 120.200 0.072 0.000 2.106 87 E HA -0.123 4.230 4.350 0.006 0.000 0.192 87 E C 2.147 178.760 176.600 0.022 0.000 0.984 87 E CA 0.591 57.054 56.400 0.105 0.000 0.806 87 E CB -0.282 29.436 29.700 0.030 0.000 0.750 87 E HN 0.508 nan 8.360 nan 0.000 0.458 88 Q N 0.546 120.233 119.800 -0.189 0.000 2.124 88 Q HA -0.133 4.211 4.340 0.006 0.000 0.202 88 Q C 2.203 178.191 176.000 -0.020 0.000 0.977 88 Q CA 1.190 56.741 55.803 -0.421 0.000 0.850 88 Q CB -0.141 28.000 28.738 -0.996 0.000 0.901 88 Q HN 0.137 nan 8.270 nan 0.000 0.429 89 K N 1.444 121.857 120.400 0.023 0.000 2.057 89 K HA -0.173 4.151 4.320 0.006 0.000 0.207 89 K C 1.810 178.496 176.600 0.143 0.000 1.049 89 K CA 1.282 57.627 56.287 0.097 0.000 0.931 89 K CB 0.140 32.680 32.500 0.068 0.000 0.714 89 K HN 0.024 nan 8.250 nan 0.000 0.440 90 K N 0.116 120.605 120.400 0.148 0.000 2.057 90 K HA -0.107 4.216 4.320 0.006 0.000 0.207 90 K C 2.022 178.757 176.600 0.224 0.000 1.049 90 K CA 1.447 57.836 56.287 0.170 0.000 0.931 90 K CB -0.050 32.557 32.500 0.178 0.000 0.714 90 K HN -0.016 nan 8.250 nan 0.000 0.440 91 V N 1.334 121.435 119.914 0.312 0.000 2.358 91 V HA -0.215 3.909 4.120 0.006 0.000 0.246 91 V C 2.417 178.713 176.094 0.337 0.000 1.047 91 V CA 1.661 64.203 62.300 0.404 0.000 1.035 91 V CB -0.462 31.717 31.823 0.594 0.000 0.658 91 V HN 0.303 nan 8.190 nan 0.000 0.452 92 R N 0.424 121.144 120.500 0.368 0.000 2.091 92 R HA -0.209 4.134 4.340 0.006 0.000 0.238 92 R C 2.086 178.480 176.300 0.157 0.000 1.136 92 R CA 2.085 58.341 56.100 0.260 0.000 0.959 92 R CB -0.167 30.324 30.300 0.318 0.000 0.856 92 R HN 0.635 nan 8.270 nan 0.000 0.437 93 E N -0.131 120.160 120.200 0.152 0.000 2.371 93 E HA 0.075 4.428 4.350 0.006 0.000 0.194 93 E C 0.070 176.732 176.600 0.103 0.000 1.012 93 E CA 0.207 56.671 56.400 0.106 0.000 0.860 93 E CB 0.320 30.075 29.700 0.092 0.000 0.811 93 E HN 0.367 nan 8.360 nan 0.000 0.502 94 A N 1.399 124.303 122.820 0.141 0.000 2.388 94 A HA 0.048 4.372 4.320 0.006 0.000 0.257 94 A C 0.390 178.069 177.584 0.158 0.000 1.095 94 A CA -0.305 51.821 52.037 0.149 0.000 0.791 94 A CB 0.448 19.555 19.000 0.180 0.000 1.029 94 A HN -0.011 nan 8.150 nan 0.000 0.489 95 D N -0.052 120.447 120.400 0.165 0.000 2.301 95 D HA 0.126 4.769 4.640 0.006 0.000 0.206 95 D C -0.200 176.272 176.300 0.287 0.000 0.979 95 D CA 0.837 54.949 54.000 0.187 0.000 0.874 95 D CB 0.405 41.280 40.800 0.126 0.000 0.968 95 D HN 0.360 nan 8.370 nan 0.000 0.510 96 L N 0.605 122.003 121.223 0.293 0.000 2.455 96 L HA 0.378 4.721 4.340 0.006 0.000 0.264 96 L C -1.651 175.293 176.870 0.123 0.000 0.968 96 L CA -0.712 54.267 54.840 0.233 0.000 0.827 96 L CB 2.492 44.676 42.059 0.209 0.000 1.317 96 L HN -0.357 nan 8.230 nan 0.000 0.407 97 V N 6.251 126.186 119.914 0.035 0.000 2.407 97 V HA 0.505 4.628 4.120 0.006 0.000 0.291 97 V C -0.031 175.853 176.094 -0.350 0.000 1.018 97 V CA -0.347 61.839 62.300 -0.190 0.000 0.842 97 V CB 1.392 33.075 31.823 -0.233 0.000 0.996 97 V HN 0.626 nan 8.190 nan 0.000 0.426 98 I N 5.036 125.400 120.570 -0.344 0.000 2.359 98 I HA 0.466 4.640 4.170 0.006 0.000 0.294 98 I C -0.848 175.022 176.117 -0.411 0.000 0.987 98 I CA -0.239 60.933 61.300 -0.213 0.000 1.225 98 I CB 1.389 39.386 38.000 -0.005 0.000 1.366 98 I HN 0.413 nan 8.210 nan 0.000 0.466 99 F N 4.455 124.391 119.950 -0.024 0.000 2.411 99 F HA 0.391 4.921 4.527 0.005 0.000 0.352 99 F C 0.242 176.104 175.800 0.102 0.000 1.123 99 F CA -0.642 57.372 58.000 0.023 0.000 1.044 99 F CB 1.364 40.409 39.000 0.074 0.000 1.135 99 F HN 0.355 nan 8.300 nan 0.000 0.461 100 Q N 5.662 125.607 119.800 0.241 0.000 2.368 100 Q HA 0.615 4.959 4.340 0.006 0.000 0.263 100 Q C -1.531 174.593 176.000 0.207 0.000 1.009 100 Q CA -0.550 55.321 55.803 0.113 0.000 0.818 100 Q CB 0.845 29.685 28.738 0.169 0.000 1.239 100 Q HN 0.508 nan 8.270 nan 0.000 0.464 101 F N 1.751 121.681 119.950 -0.032 0.000 2.719 101 F HA 0.817 5.347 4.527 0.005 0.000 0.309 101 F C -3.005 172.755 175.800 -0.066 0.000 1.138 101 F CA -2.275 55.680 58.000 -0.074 0.000 0.943 101 F CB 1.191 40.110 39.000 -0.134 0.000 1.304 101 F HN 0.276 nan 8.300 nan 0.000 0.445 102 P HA 0.279 nan 4.420 nan 0.000 0.288 102 P C -0.958 176.447 177.300 0.175 0.000 1.267 102 P CA -0.243 62.902 63.100 0.075 0.000 0.815 102 P CB 2.251 34.057 31.700 0.177 0.000 0.989 103 L N 4.559 125.847 121.223 0.107 0.000 2.462 103 L HA 0.142 4.485 4.340 0.006 0.000 0.272 103 L C -0.811 176.241 176.870 0.303 0.000 1.166 103 L CA 0.410 55.336 54.840 0.143 0.000 0.880 103 L CB -0.868 41.111 42.059 -0.132 0.000 1.142 103 L HN 0.240 nan 8.230 nan 0.000 0.473 104 Y N 4.979 125.301 120.300 0.037 0.000 2.338 104 Y HA 0.256 4.809 4.550 0.006 0.000 0.328 104 Y C -0.700 175.272 175.900 0.120 0.000 0.965 104 Y CA -1.455 56.620 58.100 -0.042 0.000 1.208 104 Y CB 0.572 39.038 38.460 0.011 0.000 1.132 104 Y HN 0.677 nan 8.280 nan 0.000 0.469 105 W N 5.156 126.587 121.300 0.218 0.000 6.111 105 W HA -0.277 4.386 4.660 0.005 0.000 0.409 105 W C 0.017 176.712 176.519 0.293 0.000 1.586 105 W CA -0.059 57.389 57.345 0.172 0.000 1.027 105 W CB -1.602 27.910 29.460 0.087 0.000 2.784 105 W HN 0.593 nan 8.180 nan 0.000 1.485 106 F N -1.189 118.868 119.950 0.178 0.000 3.084 106 F HA -0.348 4.182 4.527 0.006 0.000 0.286 106 F C 1.033 176.868 175.800 0.059 0.000 0.855 106 F CA 1.488 59.505 58.000 0.029 0.000 1.091 106 F CB -1.924 37.218 39.000 0.236 0.000 1.177 106 F HN 0.169 nan 8.300 nan 0.000 0.542 107 S N -1.841 114.001 115.700 0.237 0.000 2.873 107 S HA 0.809 5.283 4.470 0.006 0.000 0.303 107 S C -0.558 174.079 174.600 0.061 0.000 1.222 107 S CA -0.166 58.136 58.200 0.169 0.000 0.923 107 S CB 1.065 64.378 63.200 0.188 0.000 1.286 107 S HN 0.637 nan 8.310 nan 0.000 0.571 108 V N 0.731 120.551 119.914 -0.157 0.000 2.785 108 V HA 0.692 4.815 4.120 0.006 0.000 0.300 108 V C -2.734 173.232 176.094 -0.214 0.000 1.062 108 V CA -2.042 59.981 62.300 -0.462 0.000 1.029 108 V CB 0.072 31.433 31.823 -0.770 0.000 1.024 108 V HN 0.679 nan 8.190 nan 0.000 0.477 109 P HA 0.198 nan 4.420 nan 0.000 0.267 109 P C 0.774 178.019 177.300 -0.090 0.000 1.200 109 P CA 0.558 63.486 63.100 -0.286 0.000 0.772 109 P CB 0.737 32.063 31.700 -0.622 0.000 0.855 110 A N 3.303 126.166 122.820 0.072 0.000 1.948 110 A HA -0.228 4.095 4.320 0.006 0.000 0.220 110 A C 2.022 179.616 177.584 0.015 0.000 1.177 110 A CA 1.650 53.724 52.037 0.062 0.000 0.636 110 A CB -1.556 17.515 19.000 0.118 0.000 0.815 110 A HN 0.676 nan 8.150 nan 0.000 0.449 111 I N -1.220 119.319 120.570 -0.051 0.000 2.286 111 I HA -0.201 3.972 4.170 0.006 0.000 0.248 111 I C 2.168 178.259 176.117 -0.042 0.000 1.115 111 I CA 1.377 62.631 61.300 -0.077 0.000 1.392 111 I CB 0.019 37.793 38.000 -0.376 0.000 1.065 111 I HN 0.385 nan 8.210 nan 0.000 0.418 112 L N 0.888 122.017 121.223 -0.156 0.000 2.179 112 L HA -0.114 4.229 4.340 0.006 0.000 0.208 112 L C 2.229 179.080 176.870 -0.032 0.000 1.096 112 L CA 1.699 56.447 54.840 -0.154 0.000 0.779 112 L CB -0.810 41.057 42.059 -0.321 0.000 0.922 112 L HN 0.048 nan 8.230 nan 0.000 0.443 113 K N 0.072 120.444 120.400 -0.048 0.000 2.097 113 K HA -0.030 4.293 4.320 0.006 0.000 0.206 113 K C 2.005 178.660 176.600 0.092 0.000 1.049 113 K CA 1.561 57.846 56.287 -0.004 0.000 0.933 113 K CB -1.022 31.474 32.500 -0.007 0.000 0.717 113 K HN 0.368 nan 8.250 nan 0.000 0.442 114 G N -0.484 108.400 108.800 0.140 0.000 2.422 114 G HA2 -0.275 3.688 3.960 0.006 0.000 0.218 114 G HA3 -0.275 3.688 3.960 0.006 0.000 0.218 114 G C 1.511 176.641 174.900 0.384 0.000 1.146 114 G CA 0.743 45.974 45.100 0.220 0.000 0.769 114 G HN 0.549 nan 8.290 nan 0.000 0.547 115 W N 1.108 122.522 121.300 0.189 0.000 2.358 115 W HA -0.076 4.587 4.660 0.005 0.000 0.303 115 W C 2.711 179.294 176.519 0.107 0.000 1.208 115 W CA 1.789 59.177 57.345 0.071 0.000 1.274 115 W CB -0.021 29.252 29.460 -0.312 0.000 1.138 115 W HN 0.166 nan 8.180 nan 0.000 0.515 116 M N 0.101 119.969 119.600 0.445 0.000 2.099 116 M HA -0.207 4.276 4.480 0.006 0.000 0.262 116 M C 1.635 178.008 176.300 0.121 0.000 1.067 116 M CA 1.923 57.398 55.300 0.291 0.000 1.124 116 M CB -0.868 31.840 32.600 0.179 0.000 1.353 116 M HN -0.139 nan 8.290 nan 0.000 0.410 117 D N 0.338 120.802 120.400 0.107 0.000 2.123 117 D HA -0.120 4.523 4.640 0.006 0.000 0.196 117 D C 2.132 178.508 176.300 0.128 0.000 0.992 117 D CA 1.308 55.355 54.000 0.078 0.000 0.833 117 D CB -0.262 40.550 40.800 0.020 0.000 0.954 117 D HN 0.383 nan 8.370 nan 0.000 0.455 118 R N 0.011 120.585 120.500 0.123 0.000 2.112 118 R HA 0.093 4.437 4.340 0.006 0.000 0.216 118 R C 2.318 178.629 176.300 0.019 0.000 1.080 118 R CA 0.271 56.462 56.100 0.153 0.000 0.996 118 R CB 0.036 30.432 30.300 0.160 0.000 0.902 118 R HN 0.081 nan 8.270 nan 0.000 0.449 119 V N 1.663 121.472 119.914 -0.175 0.000 2.488 119 V HA -0.063 4.060 4.120 0.006 0.000 0.246 119 V C 1.491 177.481 176.094 -0.173 0.000 1.046 119 V CA 1.086 63.155 62.300 -0.384 0.000 1.053 119 V CB -0.180 30.996 31.823 -1.078 0.000 0.679 119 V HN 0.211 nan 8.190 nan 0.000 0.458 120 L N 2.378 123.587 121.223 -0.023 0.000 2.727 120 L HA 0.179 4.523 4.340 0.006 0.000 0.237 120 L C 0.663 177.676 176.870 0.238 0.000 1.370 120 L CA -0.561 54.401 54.840 0.203 0.000 1.248 120 L CB -0.765 41.433 42.059 0.232 0.000 1.556 120 L HN 0.495 nan 8.230 nan 0.000 0.420 121 C N -1.141 118.244 119.300 0.141 0.000 2.500 121 C HA 0.354 4.817 4.460 0.006 0.000 0.367 121 C C 0.691 175.613 174.990 -0.113 0.000 1.283 121 C CA -0.952 58.111 59.018 0.074 0.000 2.456 121 C CB 0.802 28.528 27.740 -0.024 0.000 2.457 121 C HN 0.709 nan 8.230 nan 0.000 0.632 122 Q N 0.770 120.375 119.800 -0.325 0.000 2.337 122 Q HA 0.434 4.777 4.340 0.006 0.000 0.270 122 Q C 1.262 176.789 176.000 -0.789 0.000 1.002 122 Q CA 1.320 56.472 55.803 -1.084 0.000 0.888 122 Q CB 0.329 28.394 28.738 -1.122 0.000 1.222 122 Q HN 1.672 nan 8.270 nan 0.000 0.400 123 G N 3.027 111.368 108.800 -0.765 0.000 2.308 123 G HA2 -0.336 3.627 3.960 0.006 0.000 0.221 123 G HA3 -0.336 3.627 3.960 0.006 0.000 0.221 123 G C 0.212 174.830 174.900 -0.470 0.000 1.032 123 G CA 0.298 45.213 45.100 -0.310 0.000 0.623 123 G HN 0.672 nan 8.290 nan 0.000 0.506 124 F N 1.837 121.242 119.950 -0.909 0.000 2.298 124 F HA 0.658 5.190 4.527 0.008 0.000 0.282 124 F C 2.448 178.047 175.800 -0.335 0.000 1.045 124 F CA 2.041 59.578 58.000 -0.773 0.000 1.280 124 F CB -0.285 38.196 39.000 -0.865 0.000 1.114 124 F HN 0.325 nan 8.300 nan 0.000 0.546 125 A N -0.626 121.966 122.820 -0.380 0.000 2.147 125 A HA 0.325 4.648 4.320 0.006 0.000 0.211 125 A C -0.225 177.325 177.584 -0.056 0.000 1.160 125 A CA 0.803 52.681 52.037 -0.265 0.000 0.781 125 A CB -0.731 18.336 19.000 0.111 0.000 0.842 125 A HN 0.551 nan 8.150 nan 0.000 0.475 126 F N -3.786 116.021 119.950 -0.238 0.000 2.807 126 F HA 0.732 5.261 4.527 0.004 0.000 0.316 126 F C -1.919 173.778 175.800 -0.171 0.000 1.162 126 F CA -1.555 56.312 58.000 -0.222 0.000 0.910 126 F CB 0.529 39.384 39.000 -0.243 0.000 1.314 126 F HN -0.130 nan 8.300 nan 0.000 0.454 127 D N 0.538 120.779 120.400 -0.265 0.000 2.615 127 D HA 0.276 4.919 4.640 0.006 0.000 0.267 127 D C 0.534 176.903 176.300 0.114 0.000 1.236 127 D CA -0.250 53.577 54.000 -0.288 0.000 0.839 127 D CB 2.570 43.257 40.800 -0.187 0.000 1.380 127 D HN 0.795 nan 8.370 nan 0.000 0.433 128 I N 2.307 122.948 120.570 0.118 0.000 2.185 128 I HA -0.140 4.034 4.170 0.006 0.000 0.246 128 I C -1.330 174.955 176.117 0.280 0.000 1.088 128 I CA 1.884 63.337 61.300 0.255 0.000 1.347 128 I CB -1.076 37.023 38.000 0.165 0.000 1.041 128 I HN 0.318 nan 8.210 nan 0.000 0.415 129 P HA 0.095 nan 4.420 nan 0.000 0.214 129 P C 0.487 177.673 177.300 -0.191 0.000 1.162 129 P CA 1.329 64.414 63.100 -0.025 0.000 0.871 129 P CB -0.230 31.450 31.700 -0.035 0.000 0.783 130 G N 0.269 108.993 108.800 -0.127 0.000 2.475 130 G HA2 0.512 4.475 3.960 0.006 0.000 0.322 130 G HA3 0.512 4.475 3.960 0.006 0.000 0.322 130 G C -0.870 173.929 174.900 -0.170 0.000 1.044 130 G CA -0.208 44.764 45.100 -0.213 0.000 1.047 130 G HN 0.094 nan 8.290 nan 0.000 0.436 131 F N 1.637 121.417 119.950 -0.284 0.000 2.662 131 F HA 0.778 5.311 4.527 0.009 0.000 0.312 131 F C 0.112 175.630 175.800 -0.469 0.000 1.113 131 F CA -2.215 55.382 58.000 -0.673 0.000 0.951 131 F CB 0.676 38.991 39.000 -1.140 0.000 1.344 131 F HN 0.427 nan 8.300 nan 0.000 0.462 132 Y N -0.204 119.892 120.300 -0.340 0.000 2.877 132 Y HA -0.376 4.177 4.550 0.006 0.000 0.467 132 Y C 1.863 177.678 175.900 -0.141 0.000 1.184 132 Y CA 1.506 59.413 58.100 -0.322 0.000 2.567 132 Y CB -1.841 36.464 38.460 -0.258 0.000 1.217 132 Y HN 0.758 nan 8.280 nan 0.000 0.629 133 D N -0.493 119.999 120.400 0.153 0.000 2.190 133 D HA -0.084 4.559 4.640 0.006 0.000 0.200 133 D C 1.674 177.970 176.300 -0.006 0.000 0.992 133 D CA 1.895 55.975 54.000 0.134 0.000 0.854 133 D CB -0.291 40.575 40.800 0.111 0.000 0.936 133 D HN 0.338 nan 8.370 nan 0.000 0.462 134 S N -0.309 115.321 115.700 -0.116 0.000 2.605 134 S HA 0.228 4.702 4.470 0.006 0.000 0.217 134 S C 1.031 175.521 174.600 -0.184 0.000 0.958 134 S CA -0.089 58.008 58.200 -0.173 0.000 0.919 134 S CB 0.357 63.395 63.200 -0.269 0.000 0.780 134 S HN 0.313 nan 8.310 nan 0.000 0.507 135 G N 1.042 109.741 108.800 -0.168 0.000 2.464 135 G HA2 0.130 4.094 3.960 0.006 0.000 0.231 135 G HA3 0.130 4.094 3.960 0.006 0.000 0.231 135 G C 0.739 175.527 174.900 -0.188 0.000 1.267 135 G CA -0.346 44.641 45.100 -0.189 0.000 0.863 135 G HN 0.421 nan 8.290 nan 0.000 0.559 136 L N 1.111 122.209 121.223 -0.209 0.000 2.362 136 L HA 0.015 4.358 4.340 0.006 0.000 0.219 136 L C 1.914 178.595 176.870 -0.315 0.000 1.134 136 L CA 0.595 55.288 54.840 -0.246 0.000 0.807 136 L CB -0.236 41.653 42.059 -0.282 0.000 0.927 136 L HN 0.450 nan 8.230 nan 0.000 0.447 137 L N 0.360 121.348 121.223 -0.391 0.000 2.728 137 L HA 0.104 4.447 4.340 0.006 0.000 0.235 137 L C 0.857 177.487 176.870 -0.400 0.000 1.197 137 L CA -0.345 54.184 54.840 -0.517 0.000 0.992 137 L CB -0.353 41.154 42.059 -0.921 0.000 1.263 137 L HN 0.362 nan 8.230 nan 0.000 0.484 138 Q N -0.142 119.517 119.800 -0.234 0.000 2.395 138 Q HA 0.303 4.647 4.340 0.006 0.000 0.271 138 Q C 1.012 176.960 176.000 -0.086 0.000 1.026 138 Q CA 0.546 56.274 55.803 -0.124 0.000 0.900 138 Q CB 0.618 29.307 28.738 -0.083 0.000 1.266 138 Q HN 0.261 nan 8.270 nan 0.000 0.430 139 G N 1.427 110.211 108.800 -0.026 0.000 2.234 139 G HA2 -0.258 3.705 3.960 0.006 0.000 0.235 139 G HA3 -0.258 3.705 3.960 0.006 0.000 0.235 139 G C -0.158 174.770 174.900 0.048 0.000 0.997 139 G CA 0.160 45.263 45.100 0.006 0.000 0.623 139 G HN 0.554 nan 8.290 nan 0.000 0.514 140 K N 0.277 120.700 120.400 0.039 0.000 2.118 140 K HA 0.716 5.039 4.320 0.006 0.000 0.267 140 K C 0.070 176.864 176.600 0.324 0.000 0.991 140 K CA -0.544 55.839 56.287 0.159 0.000 0.916 140 K CB 1.433 33.987 32.500 0.090 0.000 1.041 140 K HN 0.199 nan 8.250 nan 0.000 0.455 141 L N 1.507 122.939 121.223 0.348 0.000 2.331 141 L HA 0.627 4.970 4.340 0.006 0.000 0.275 141 L C -0.336 176.685 176.870 0.252 0.000 1.022 141 L CA -0.760 54.248 54.840 0.281 0.000 0.812 141 L CB 1.790 43.956 42.059 0.178 0.000 1.257 141 L HN 0.690 nan 8.230 nan 0.000 0.435 142 A N 3.571 126.451 122.820 0.100 0.000 2.435 142 A HA 0.868 5.191 4.320 0.006 0.000 0.304 142 A C -1.426 176.159 177.584 0.000 0.000 1.064 142 A CA -0.474 51.506 52.037 -0.096 0.000 0.727 142 A CB 1.841 20.559 19.000 -0.471 0.000 1.284 142 A HN 0.680 nan 8.150 nan 0.000 0.415 143 L N 2.339 123.596 121.223 0.057 0.000 2.470 143 L HA 0.574 4.917 4.340 0.006 0.000 0.268 143 L C -1.779 175.190 176.870 0.165 0.000 0.964 143 L CA -0.658 54.230 54.840 0.081 0.000 0.839 143 L CB 1.604 43.705 42.059 0.070 0.000 1.276 143 L HN 0.715 nan 8.230 nan 0.000 0.403 144 L N 3.859 125.155 121.223 0.121 0.000 2.257 144 L HA 0.400 4.744 4.340 0.006 0.000 0.290 144 L C 0.153 176.960 176.870 -0.104 0.000 1.044 144 L CA -0.132 54.792 54.840 0.140 0.000 0.810 144 L CB 1.594 43.759 42.059 0.177 0.000 1.193 144 L HN 0.548 nan 8.230 nan 0.000 0.425 145 S N 3.718 119.267 115.700 -0.251 0.000 2.532 145 S HA 0.475 4.949 4.470 0.006 0.000 0.318 145 S C -0.696 173.477 174.600 -0.712 0.000 1.083 145 S CA -0.507 57.366 58.200 -0.544 0.000 1.131 145 S CB 0.996 63.756 63.200 -0.732 0.000 0.973 145 S HN 0.373 nan 8.310 nan 0.000 0.468 146 V N 5.430 124.922 119.914 -0.704 0.000 2.715 146 V HA 0.884 5.008 4.120 0.006 0.000 0.310 146 V C -0.114 175.672 176.094 -0.513 0.000 1.054 146 V CA -0.251 61.553 62.300 -0.827 0.000 0.928 146 V CB 2.160 33.539 31.823 -0.741 0.000 1.007 146 V HN 0.953 nan 8.190 nan 0.000 0.437 147 T N 2.013 116.338 114.554 -0.382 0.000 2.885 147 T HA 0.818 5.171 4.350 0.006 0.000 0.285 147 T C -0.234 174.360 174.700 -0.176 0.000 1.019 147 T CA -0.045 61.928 62.100 -0.211 0.000 1.010 147 T CB 1.624 70.475 68.868 -0.028 0.000 1.022 147 T HN 1.137 nan 8.240 nan 0.000 0.466 148 T N -1.578 112.897 114.554 -0.131 0.000 2.907 148 T HA 0.701 5.054 4.350 0.006 0.000 0.290 148 T C 1.154 175.888 174.700 0.057 0.000 1.066 148 T CA -0.315 61.768 62.100 -0.029 0.000 1.012 148 T CB 1.480 70.356 68.868 0.013 0.000 1.184 148 T HN 0.781 nan 8.240 nan 0.000 0.522 149 G N -0.163 108.701 108.800 0.107 0.000 2.510 149 G HA2 0.443 4.406 3.960 0.006 0.000 0.212 149 G HA3 0.443 4.406 3.960 0.006 0.000 0.212 149 G C 0.777 175.761 174.900 0.140 0.000 1.151 149 G CA 0.057 45.204 45.100 0.080 0.000 0.817 149 G HN 1.094 nan 8.290 nan 0.000 0.534 150 G N 0.466 109.430 108.800 0.274 0.000 2.503 150 G HA2 0.422 4.385 3.960 0.006 0.000 0.257 150 G HA3 0.422 4.385 3.960 0.006 0.000 0.257 150 G C 0.460 175.573 174.900 0.356 0.000 1.214 150 G CA 0.487 45.749 45.100 0.269 0.000 0.839 150 G HN 0.436 nan 8.290 nan 0.000 0.559 151 T N -1.426 113.221 114.554 0.155 0.000 2.849 151 T HA 0.470 4.824 4.350 0.006 0.000 0.284 151 T C 1.752 176.399 174.700 -0.089 0.000 1.004 151 T CA 0.256 62.398 62.100 0.070 0.000 1.021 151 T CB 1.469 70.325 68.868 -0.021 0.000 1.013 151 T HN 0.846 nan 8.240 nan 0.000 0.527 152 A N 0.343 122.869 122.820 -0.490 0.000 1.940 152 A HA -0.082 4.241 4.320 0.006 0.000 0.219 152 A C 2.258 179.589 177.584 -0.422 0.000 1.176 152 A CA 1.999 53.423 52.037 -1.021 0.000 0.631 152 A CB -1.190 17.251 19.000 -0.933 0.000 0.814 152 A HN 0.985 nan 8.150 nan 0.000 0.446 153 E N -0.122 119.932 120.200 -0.243 0.000 2.077 153 E HA -0.163 4.190 4.350 0.006 0.000 0.193 153 E C 1.945 178.471 176.600 -0.125 0.000 0.989 153 E CA 1.750 58.060 56.400 -0.150 0.000 0.800 153 E CB -0.366 29.271 29.700 -0.105 0.000 0.746 153 E HN 0.653 nan 8.360 nan 0.000 0.452 154 M N -0.933 118.585 119.600 -0.138 0.000 2.229 154 M HA -0.121 4.362 4.480 0.006 0.000 0.264 154 M C 0.446 176.600 176.300 -0.244 0.000 1.063 154 M CA 0.941 56.130 55.300 -0.185 0.000 1.114 154 M CB 0.000 32.456 32.600 -0.240 0.000 1.387 154 M HN 0.059 nan 8.290 nan 0.000 0.420 155 Y N 1.265 121.529 120.300 -0.059 0.000 2.960 155 Y HA 0.140 4.693 4.550 0.006 0.000 0.393 155 Y C 0.792 176.630 175.900 -0.104 0.000 1.118 155 Y CA -0.427 57.662 58.100 -0.018 0.000 1.850 155 Y CB -0.792 37.721 38.460 0.088 0.000 1.827 155 Y HN 0.075 nan 8.280 nan 0.000 0.463 156 T N -4.655 109.896 114.554 -0.006 0.000 2.924 156 T HA 0.346 4.699 4.350 0.006 0.000 0.291 156 T C 1.087 175.778 174.700 -0.015 0.000 1.045 156 T CA -1.092 60.978 62.100 -0.050 0.000 1.015 156 T CB 1.982 70.811 68.868 -0.065 0.000 1.103 156 T HN 0.160 nan 8.240 nan 0.000 0.496 157 K N 0.446 120.824 120.400 -0.038 0.000 2.089 157 K HA -0.147 4.177 4.320 0.006 0.000 0.210 157 K C 2.062 178.717 176.600 0.091 0.000 1.048 157 K CA 2.177 58.495 56.287 0.051 0.000 0.926 157 K CB -0.520 31.996 32.500 0.027 0.000 0.714 157 K HN 0.871 nan 8.250 nan 0.000 0.448 158 T N -2.208 112.369 114.554 0.037 0.000 3.086 158 T HA 0.173 4.526 4.350 0.006 0.000 0.250 158 T C 0.817 175.530 174.700 0.022 0.000 1.074 158 T CA -0.258 61.862 62.100 0.032 0.000 0.988 158 T CB 0.404 69.278 68.868 0.010 0.000 0.988 158 T HN 0.147 nan 8.240 nan 0.000 0.530 159 G N 1.225 110.036 108.800 0.018 0.000 2.599 159 G HA2 0.402 4.366 3.960 0.006 0.000 0.264 159 G HA3 0.402 4.366 3.960 0.006 0.000 0.264 159 G C 1.236 176.146 174.900 0.017 0.000 1.200 159 G CA -0.163 44.933 45.100 -0.006 0.000 0.896 159 G HN 0.410 nan 8.290 nan 0.000 0.536 160 V N -1.203 118.706 119.914 -0.008 0.000 2.490 160 V HA -0.139 3.984 4.120 0.006 0.000 0.250 160 V C 1.770 177.903 176.094 0.064 0.000 1.061 160 V CA 1.913 64.224 62.300 0.017 0.000 1.064 160 V CB -0.474 31.348 31.823 -0.003 0.000 0.670 160 V HN 0.504 nan 8.190 nan 0.000 0.461 161 N N 1.023 119.730 118.700 0.011 0.000 2.373 161 N HA 0.327 5.071 4.740 0.006 0.000 0.181 161 N C 1.070 176.778 175.510 0.329 0.000 1.082 161 N CA 1.058 54.196 53.050 0.146 0.000 0.885 161 N CB 0.688 38.925 38.487 -0.417 0.000 0.977 161 N HN 0.886 nan 8.380 nan 0.000 0.462 162 G N 1.166 110.110 108.800 0.239 0.000 2.795 162 G HA2 -0.241 3.722 3.960 0.006 0.000 0.664 162 G HA3 -0.241 3.722 3.960 0.006 0.000 0.664 162 G C -0.873 174.161 174.900 0.222 0.000 1.381 162 G CA -0.476 44.848 45.100 0.373 0.000 0.853 162 G HN 0.305 nan 8.290 nan 0.000 0.545 163 D N -0.327 119.971 120.400 -0.169 0.000 2.455 163 D HA 0.395 5.038 4.640 0.006 0.000 0.241 163 D C 2.048 178.156 176.300 -0.321 0.000 1.138 163 D CA 1.027 54.748 54.000 -0.465 0.000 0.877 163 D CB 0.872 41.062 40.800 -1.017 0.000 1.187 163 D HN 1.025 nan 8.370 nan 0.000 0.451 164 S N 3.920 119.491 115.700 -0.215 0.000 2.400 164 S HA -0.230 4.243 4.470 0.006 0.000 0.232 164 S C 1.751 175.807 174.600 -0.906 0.000 1.025 164 S CA 0.724 58.591 58.200 -0.555 0.000 0.993 164 S CB -0.225 62.765 63.200 -0.350 0.000 0.808 164 S HN 0.581 nan 8.310 nan 0.000 0.478 165 R N -0.345 119.808 120.500 -0.578 0.000 2.193 165 R HA -0.043 4.300 4.340 0.006 0.000 0.229 165 R C 1.841 178.095 176.300 -0.077 0.000 1.110 165 R CA 1.381 57.238 56.100 -0.406 0.000 0.988 165 R CB -0.477 29.464 30.300 -0.599 0.000 0.871 165 R HN 0.489 nan 8.270 nan 0.000 0.458 166 Y N 0.263 120.538 120.300 -0.041 0.000 2.181 166 Y HA -0.209 4.344 4.550 0.005 0.000 0.288 166 Y C 1.999 178.122 175.900 0.372 0.000 1.146 166 Y CA 0.729 58.992 58.100 0.272 0.000 1.164 166 Y CB -0.838 37.823 38.460 0.335 0.000 0.982 166 Y HN 0.120 nan 8.280 nan 0.000 0.515 167 F N -1.902 118.298 119.950 0.417 0.000 2.710 167 F HA 0.164 4.695 4.527 0.006 0.000 0.298 167 F C 1.388 177.389 175.800 0.336 0.000 1.137 167 F CA 0.294 58.504 58.000 0.351 0.000 1.444 167 F CB -1.342 37.723 39.000 0.108 0.000 1.111 167 F HN -0.085 nan 8.300 nan 0.000 0.580 168 L N -0.506 120.864 121.223 0.245 0.000 2.313 168 L HA -0.095 4.248 4.340 0.006 0.000 0.214 168 L C 2.532 179.680 176.870 0.464 0.000 1.119 168 L CA 0.503 55.556 54.840 0.356 0.000 0.809 168 L CB -0.739 41.464 42.059 0.241 0.000 0.933 168 L HN 0.499 nan 8.230 nan 0.000 0.449 169 W N 2.971 124.430 121.300 0.265 0.000 2.301 169 W HA -0.230 4.433 4.660 0.003 0.000 0.325 169 W C -0.754 175.854 176.519 0.147 0.000 1.250 169 W CA 1.959 59.324 57.345 0.033 0.000 1.261 169 W CB -1.375 28.197 29.460 0.187 0.000 1.157 169 W HN 0.107 nan 8.180 nan 0.000 0.473 170 P HA -0.192 nan 4.420 nan 0.000 0.216 170 P C 1.888 179.173 177.300 -0.025 0.000 1.150 170 P CA 2.148 65.272 63.100 0.039 0.000 0.837 170 P CB -0.381 31.422 31.700 0.172 0.000 0.786 171 L N -1.160 120.100 121.223 0.062 0.000 2.023 171 L HA -0.142 4.202 4.340 0.006 0.000 0.205 171 L C 2.645 179.509 176.870 -0.011 0.000 1.073 171 L CA 1.502 56.341 54.840 -0.002 0.000 0.745 171 L CB -1.065 41.021 42.059 0.046 0.000 0.900 171 L HN -0.038 nan 8.230 nan 0.000 0.435 172 Q N -1.148 118.699 119.800 0.078 0.000 2.049 172 Q HA -0.210 4.134 4.340 0.006 0.000 0.198 172 Q C 2.061 178.114 176.000 0.090 0.000 0.971 172 Q CA 1.693 57.558 55.803 0.103 0.000 0.833 172 Q CB -0.070 28.812 28.738 0.240 0.000 0.896 172 Q HN 0.510 nan 8.270 nan 0.000 0.434 173 H N -0.464 118.501 119.070 -0.175 0.000 2.337 173 H HA 0.091 4.649 4.556 0.004 0.000 0.311 173 H C 2.017 177.237 175.328 -0.180 0.000 1.054 173 H CA 1.463 57.356 56.048 -0.258 0.000 1.385 173 H CB -0.317 28.808 29.762 -1.062 0.000 1.437 173 H HN 0.220 nan 8.280 nan 0.000 0.553 174 G N -1.269 107.311 108.800 -0.368 0.000 2.448 174 G HA2 -0.186 3.777 3.960 0.006 0.000 0.219 174 G HA3 -0.186 3.777 3.960 0.006 0.000 0.219 174 G C 1.175 175.895 174.900 -0.300 0.000 1.127 174 G CA 1.474 46.370 45.100 -0.341 0.000 0.766 174 G HN 0.485 nan 8.290 nan 0.000 0.552 175 T N 0.125 114.584 114.554 -0.159 0.000 3.286 175 T HA 0.187 4.541 4.350 0.006 0.000 0.237 175 T C 2.360 177.108 174.700 0.080 0.000 0.969 175 T CA 0.060 62.117 62.100 -0.072 0.000 1.298 175 T CB -0.262 68.558 68.868 -0.080 0.000 1.053 175 T HN 0.052 nan 8.240 nan 0.000 0.402 176 L N 0.692 121.971 121.223 0.093 0.000 1.994 176 L HA -0.113 4.230 4.340 0.006 0.000 0.208 176 L C 2.650 179.748 176.870 0.380 0.000 1.071 176 L CA 1.845 56.839 54.840 0.257 0.000 0.745 176 L CB -0.747 41.349 42.059 0.063 0.000 0.892 176 L HN 0.474 nan 8.230 nan 0.000 0.431 177 H N -0.728 118.422 119.070 0.133 0.000 2.387 177 H HA -0.253 4.305 4.556 0.004 0.000 0.299 177 H C 2.262 177.642 175.328 0.087 0.000 1.090 177 H CA 1.509 57.644 56.048 0.145 0.000 1.332 177 H CB 0.097 29.940 29.762 0.134 0.000 1.386 177 H HN 0.245 nan 8.280 nan 0.000 0.516 178 F N 0.889 120.689 119.950 -0.251 0.000 2.161 178 F HA -0.222 4.309 4.527 0.007 0.000 0.300 178 F C 2.093 177.709 175.800 -0.307 0.000 1.089 178 F CA 1.293 58.863 58.000 -0.718 0.000 1.282 178 F CB -0.449 38.042 39.000 -0.847 0.000 1.010 178 F HN 0.225 nan 8.300 nan 0.000 0.485 179 C N 0.489 119.781 119.300 -0.013 0.000 2.576 179 C HA 0.410 4.873 4.460 0.006 0.000 0.267 179 C C 1.969 176.875 174.990 -0.140 0.000 1.364 179 C CA 0.698 59.694 59.018 -0.038 0.000 1.723 179 C CB -1.140 26.680 27.740 0.133 0.000 1.778 179 C HN 0.877 nan 8.230 nan 0.000 0.572 180 G N -0.193 108.586 108.800 -0.036 0.000 2.176 180 G HA2 -0.229 3.735 3.960 0.006 0.000 0.232 180 G HA3 -0.229 3.735 3.960 0.006 0.000 0.232 180 G C 0.004 174.918 174.900 0.023 0.000 0.986 180 G CA -0.489 44.594 45.100 -0.030 0.000 0.643 180 G HN 0.373 nan 8.290 nan 0.000 0.522 181 F N 1.314 121.319 119.950 0.093 0.000 2.572 181 F HA 0.506 5.036 4.527 0.006 0.000 0.370 181 F C 1.045 176.876 175.800 0.053 0.000 1.103 181 F CA 0.203 58.256 58.000 0.088 0.000 1.286 181 F CB 0.723 39.797 39.000 0.123 0.000 1.105 181 F HN -0.143 nan 8.300 nan 0.000 0.583 182 K N 2.278 122.833 120.400 0.258 0.000 2.276 182 K HA 0.386 4.709 4.320 0.006 0.000 0.285 182 K C -1.022 175.634 176.600 0.094 0.000 1.062 182 K CA -0.274 56.074 56.287 0.103 0.000 0.918 182 K CB 0.967 33.515 32.500 0.082 0.000 1.055 182 K HN 0.288 nan 8.250 nan 0.000 0.477 183 V N 5.755 125.661 119.914 -0.012 0.000 2.385 183 V HA 0.235 4.358 4.120 0.006 0.000 0.269 183 V C 0.318 176.354 176.094 -0.097 0.000 1.043 183 V CA -0.756 61.515 62.300 -0.049 0.000 0.906 183 V CB 0.245 32.009 31.823 -0.098 0.000 0.995 183 V HN 0.582 nan 8.190 nan 0.000 0.467 184 L N 3.698 124.889 121.223 -0.052 0.000 2.453 184 L HA 0.522 4.865 4.340 0.006 0.000 0.261 184 L C 1.113 177.940 176.870 -0.072 0.000 1.179 184 L CA -0.343 54.463 54.840 -0.057 0.000 0.813 184 L CB 0.624 42.664 42.059 -0.031 0.000 1.110 184 L HN 0.735 nan 8.230 nan 0.000 0.466 185 A N 3.549 126.338 122.820 -0.053 0.000 2.565 185 A HA 0.233 4.556 4.320 0.006 0.000 0.237 185 A C -2.072 175.518 177.584 0.009 0.000 1.053 185 A CA -0.744 51.285 52.037 -0.013 0.000 0.755 185 A CB -0.757 18.273 19.000 0.050 0.000 0.980 185 A HN 0.467 nan 8.150 nan 0.000 0.506 186 P HA 0.166 nan 4.420 nan 0.000 0.272 186 P C -0.844 176.424 177.300 -0.055 0.000 1.223 186 P CA -0.154 62.938 63.100 -0.014 0.000 0.784 186 P CB 0.728 32.430 31.700 0.003 0.000 0.923 187 Q N 2.018 121.729 119.800 -0.150 0.000 2.372 187 Q HA 0.451 4.795 4.340 0.006 0.000 0.259 187 Q C -1.067 174.728 176.000 -0.342 0.000 0.993 187 Q CA -0.154 55.511 55.803 -0.231 0.000 0.854 187 Q CB -0.124 28.354 28.738 -0.433 0.000 1.231 187 Q HN 0.348 nan 8.270 nan 0.000 0.462 188 I N 2.834 123.208 120.570 -0.326 0.000 2.354 188 I HA 0.323 4.497 4.170 0.006 0.000 0.286 188 I C -0.464 175.329 176.117 -0.540 0.000 1.007 188 I CA -0.676 60.305 61.300 -0.531 0.000 1.167 188 I CB 1.893 39.447 38.000 -0.742 0.000 1.320 188 I HN 0.480 nan 8.210 nan 0.000 0.458 189 S N 6.559 121.998 115.700 -0.435 0.000 2.466 189 S HA 0.433 4.906 4.470 0.006 0.000 0.313 189 S C -0.271 174.177 174.600 -0.252 0.000 1.078 189 S CA -0.516 57.559 58.200 -0.208 0.000 1.115 189 S CB -0.180 63.044 63.200 0.040 0.000 1.006 189 S HN 0.240 nan 8.310 nan 0.000 0.487 190 F N 2.130 122.043 119.950 -0.062 0.000 2.495 190 F HA 0.328 4.858 4.527 0.005 0.000 0.365 190 F C 1.278 177.028 175.800 -0.083 0.000 1.090 190 F CA -0.459 57.511 58.000 -0.049 0.000 1.235 190 F CB 0.124 39.123 39.000 -0.002 0.000 1.119 190 F HN 0.737 nan 8.300 nan 0.000 0.562 191 A N 4.568 127.468 122.820 0.133 0.000 2.208 191 A HA -0.201 4.122 4.320 0.006 0.000 0.277 191 A C -1.445 176.067 177.584 -0.120 0.000 1.377 191 A CA 0.303 52.351 52.037 0.019 0.000 0.758 191 A CB -1.402 17.637 19.000 0.065 0.000 1.122 191 A HN 0.611 nan 8.150 nan 0.000 0.350 192 P HA -0.153 nan 4.420 nan 0.000 0.220 192 P C 1.071 178.177 177.300 -0.323 0.000 1.148 192 P CA 1.452 64.219 63.100 -0.556 0.000 0.803 192 P CB 0.144 31.049 31.700 -1.325 0.000 0.782 193 E N -0.320 119.763 120.200 -0.194 0.000 2.150 193 E HA -0.067 4.286 4.350 0.006 0.000 0.193 193 E C 2.143 178.700 176.600 -0.071 0.000 0.985 193 E CA 0.783 57.121 56.400 -0.103 0.000 0.814 193 E CB -0.309 29.357 29.700 -0.057 0.000 0.752 193 E HN 0.319 nan 8.360 nan 0.000 0.466 194 I N 0.979 121.511 120.570 -0.064 0.000 2.585 194 I HA -0.017 4.156 4.170 0.006 0.000 0.254 194 I C 1.344 177.435 176.117 -0.043 0.000 1.129 194 I CA -0.261 61.015 61.300 -0.040 0.000 1.455 194 I CB -0.131 37.856 38.000 -0.022 0.000 1.111 194 I HN -0.037 nan 8.210 nan 0.000 0.433 195 A N 1.248 124.030 122.820 -0.063 0.000 2.475 195 A HA 0.205 4.529 4.320 0.006 0.000 0.239 195 A C 0.741 178.299 177.584 -0.044 0.000 1.087 195 A CA 0.169 52.174 52.037 -0.053 0.000 0.779 195 A CB -0.003 18.952 19.000 -0.075 0.000 1.036 195 A HN 0.423 nan 8.150 nan 0.000 0.506 196 S N -0.075 115.612 115.700 -0.022 0.000 2.681 196 S HA 0.310 4.783 4.470 0.006 0.000 0.270 196 S C 0.711 175.312 174.600 0.002 0.000 1.209 196 S CA -0.252 57.943 58.200 -0.009 0.000 0.988 196 S CB 0.711 63.910 63.200 -0.001 0.000 1.006 196 S HN 0.647 nan 8.310 nan 0.000 0.558 197 E N 1.193 121.401 120.200 0.013 0.000 2.058 197 E HA -0.179 4.175 4.350 0.006 0.000 0.194 197 E C 1.859 178.484 176.600 0.041 0.000 0.997 197 E CA 1.722 58.141 56.400 0.031 0.000 0.801 197 E CB -0.591 29.126 29.700 0.029 0.000 0.746 197 E HN 0.768 nan 8.360 nan 0.000 0.450 198 E N 0.959 121.177 120.200 0.030 0.000 2.085 198 E HA -0.168 4.185 4.350 0.006 0.000 0.194 198 E C 2.021 178.646 176.600 0.042 0.000 0.994 198 E CA 1.232 57.652 56.400 0.033 0.000 0.801 198 E CB -0.174 29.540 29.700 0.023 0.000 0.743 198 E HN 0.401 nan 8.360 nan 0.000 0.453 199 E N 0.255 120.475 120.200 0.034 0.000 2.072 199 E HA -0.088 4.265 4.350 0.006 0.000 0.190 199 E C 2.160 178.801 176.600 0.067 0.000 0.982 199 E CA 0.641 57.064 56.400 0.039 0.000 0.803 199 E CB -0.070 29.640 29.700 0.015 0.000 0.755 199 E HN 0.158 nan 8.360 nan 0.000 0.453 200 R N 0.922 121.464 120.500 0.069 0.000 2.073 200 R HA -0.083 4.260 4.340 0.006 0.000 0.234 200 R C 2.255 178.711 176.300 0.259 0.000 1.134 200 R CA 0.977 57.179 56.100 0.170 0.000 0.952 200 R CB -0.102 30.292 30.300 0.157 0.000 0.850 200 R HN -0.047 nan 8.270 nan 0.000 0.433 201 K N 0.055 120.546 120.400 0.153 0.000 2.097 201 K HA -0.074 4.250 4.320 0.006 0.000 0.206 201 K C 2.109 178.770 176.600 0.102 0.000 1.049 201 K CA 1.489 57.844 56.287 0.112 0.000 0.933 201 K CB -0.596 31.946 32.500 0.070 0.000 0.717 201 K HN 0.362 nan 8.250 nan 0.000 0.442 202 G N 1.134 109.994 108.800 0.099 0.000 2.402 202 G HA2 -0.225 3.739 3.960 0.006 0.000 0.216 202 G HA3 -0.225 3.739 3.960 0.006 0.000 0.216 202 G C 1.634 176.602 174.900 0.114 0.000 1.162 202 G CA 0.622 45.774 45.100 0.087 0.000 0.777 202 G HN 0.174 nan 8.290 nan 0.000 0.539 203 M N 0.762 120.459 119.600 0.162 0.000 2.117 203 M HA -0.075 4.408 4.480 0.006 0.000 0.262 203 M C 2.832 179.244 176.300 0.187 0.000 1.065 203 M CA 1.577 56.997 55.300 0.200 0.000 1.114 203 M CB -0.495 32.290 32.600 0.310 0.000 1.361 203 M HN 0.261 nan 8.290 nan 0.000 0.408 204 V N -1.871 118.137 119.914 0.157 0.000 2.427 204 V HA -0.072 4.052 4.120 0.006 0.000 0.248 204 V C 2.397 178.555 176.094 0.106 0.000 1.051 204 V CA 1.615 63.952 62.300 0.061 0.000 1.048 204 V CB -1.672 30.123 31.823 -0.047 0.000 0.666 204 V HN 0.357 nan 8.190 nan 0.000 0.456 205 A N 0.866 123.735 122.820 0.083 0.000 1.898 205 A HA 0.105 4.428 4.320 0.006 0.000 0.216 205 A C 2.497 180.121 177.584 0.066 0.000 1.181 205 A CA 2.238 54.307 52.037 0.054 0.000 0.620 205 A CB -1.075 17.951 19.000 0.043 0.000 0.819 205 A HN 0.952 nan 8.150 nan 0.000 0.442 206 A N -1.304 121.576 122.820 0.101 0.000 1.933 206 A HA -0.181 4.142 4.320 0.006 0.000 0.218 206 A C 2.110 179.793 177.584 0.165 0.000 1.175 206 A CA 1.280 53.381 52.037 0.107 0.000 0.628 206 A CB -0.892 18.175 19.000 0.111 0.000 0.814 206 A HN 0.870 nan 8.150 nan 0.000 0.444 207 W N 1.628 122.899 121.300 -0.049 0.000 2.378 207 W HA -0.246 4.416 4.660 0.005 0.000 0.313 207 W C 2.547 179.015 176.519 -0.085 0.000 1.197 207 W CA 2.018 59.317 57.345 -0.077 0.000 1.304 207 W CB -0.168 29.230 29.460 -0.103 0.000 1.148 207 W HN 0.517 nan 8.180 nan 0.000 0.494 208 S N 0.710 116.338 115.700 -0.119 0.000 2.370 208 S HA -0.313 4.161 4.470 0.006 0.000 0.226 208 S C 1.641 176.107 174.600 -0.223 0.000 1.033 208 S CA 1.680 59.716 58.200 -0.274 0.000 1.011 208 S CB -1.030 62.086 63.200 -0.139 0.000 0.852 208 S HN 0.499 nan 8.310 nan 0.000 0.457 209 Q N 0.826 120.560 119.800 -0.110 0.000 2.084 209 Q HA -0.066 4.278 4.340 0.006 0.000 0.202 209 Q C 2.525 178.459 176.000 -0.110 0.000 0.978 209 Q CA 1.359 57.111 55.803 -0.085 0.000 0.844 209 Q CB -0.254 28.465 28.738 -0.031 0.000 0.898 209 Q HN 0.664 nan 8.270 nan 0.000 0.426 210 R N 0.975 121.413 120.500 -0.104 0.000 2.096 210 R HA -0.127 4.216 4.340 0.006 0.000 0.235 210 R C 2.064 178.217 176.300 -0.246 0.000 1.127 210 R CA 0.968 57.001 56.100 -0.111 0.000 0.968 210 R CB -0.188 30.111 30.300 -0.001 0.000 0.861 210 R HN 0.241 nan 8.270 nan 0.000 0.440 211 L N 0.730 121.704 121.223 -0.415 0.000 2.265 211 L HA -0.173 4.170 4.340 0.006 0.000 0.215 211 L C 2.420 179.096 176.870 -0.323 0.000 1.117 211 L CA 1.190 55.728 54.840 -0.504 0.000 0.782 211 L CB -0.349 41.303 42.059 -0.678 0.000 0.914 211 L HN 0.349 nan 8.230 nan 0.000 0.441 212 Q N -0.490 119.180 119.800 -0.216 0.000 2.170 212 Q HA -0.147 4.197 4.340 0.006 0.000 0.203 212 Q C 1.408 177.357 176.000 -0.085 0.000 0.976 212 Q CA 1.848 57.579 55.803 -0.120 0.000 0.858 212 Q CB -0.063 28.625 28.738 -0.084 0.000 0.907 212 Q HN 0.577 nan 8.270 nan 0.000 0.433 213 T N -2.743 111.741 114.554 -0.117 0.000 3.296 213 T HA 0.253 4.607 4.350 0.006 0.000 0.285 213 T C 1.315 175.929 174.700 -0.144 0.000 1.014 213 T CA -0.381 61.674 62.100 -0.076 0.000 0.920 213 T CB -0.502 68.342 68.868 -0.040 0.000 1.143 213 T HN 0.345 nan 8.240 nan 0.000 0.522 214 I N -2.853 117.521 120.570 -0.326 0.000 2.454 214 I HA 0.097 4.270 4.170 0.006 0.000 0.254 214 I C 1.623 177.473 176.117 -0.444 0.000 1.156 214 I CA 0.741 61.755 61.300 -0.477 0.000 1.433 214 I CB -0.605 36.923 38.000 -0.786 0.000 1.082 214 I HN 0.258 nan 8.210 nan 0.000 0.432 215 W N 1.519 122.800 121.300 -0.033 0.000 3.077 215 W HA 0.100 4.762 4.660 0.004 0.000 0.245 215 W C 1.688 178.200 176.519 -0.013 0.000 1.316 215 W CA -0.360 56.973 57.345 -0.020 0.000 1.537 215 W CB -0.004 29.442 29.460 -0.023 0.000 1.131 215 W HN -0.019 nan 8.180 nan 0.000 0.695 216 K N 0.287 120.757 120.400 0.118 0.000 2.353 216 K HA 0.090 4.413 4.320 0.006 0.000 0.195 216 K C 0.196 176.820 176.600 0.041 0.000 1.031 216 K CA 0.219 56.553 56.287 0.079 0.000 1.079 216 K CB 0.119 32.651 32.500 0.053 0.000 0.857 216 K HN 0.070 nan 8.250 nan 0.000 0.535 217 E N 1.234 121.441 120.200 0.012 0.000 2.383 217 E HA 0.070 4.423 4.350 0.006 0.000 0.264 217 E C -0.586 176.023 176.600 0.014 0.000 1.050 217 E CA 0.095 56.493 56.400 -0.003 0.000 0.896 217 E CB 0.726 30.402 29.700 -0.041 0.000 0.982 217 E HN 0.123 nan 8.360 nan 0.000 0.424 218 E N 2.518 122.723 120.200 0.008 0.000 2.191 218 E HA 0.285 4.639 4.350 0.006 0.000 0.274 218 E C -2.292 174.299 176.600 -0.015 0.000 0.948 218 E CA -2.057 54.347 56.400 0.007 0.000 0.802 218 E CB 1.170 30.876 29.700 0.009 0.000 1.137 218 E HN 0.250 nan 8.360 nan 0.000 0.397 219 P HA 0.026 nan 4.420 nan 0.000 0.269 219 P C -0.287 176.946 177.300 -0.111 0.000 1.215 219 P CA -0.107 62.955 63.100 -0.063 0.000 0.780 219 P CB 0.351 32.020 31.700 -0.050 0.000 0.898 220 I N -0.249 120.195 120.570 -0.209 0.000 2.823 220 I HA 0.421 4.594 4.170 0.006 0.000 0.290 220 I C -2.055 173.852 176.117 -0.350 0.000 1.091 220 I CA -2.434 58.662 61.300 -0.341 0.000 1.365 220 I CB 0.524 38.087 38.000 -0.729 0.000 1.427 220 I HN 0.166 nan 8.210 nan 0.000 0.583 221 P HA 0.110 nan 4.420 nan 0.000 0.266 221 P C -0.336 176.861 177.300 -0.171 0.000 1.586 221 P CA -0.279 62.737 63.100 -0.140 0.000 1.088 221 P CB 0.279 31.994 31.700 0.024 0.000 1.584 222 C N 5.254 124.440 119.300 -0.190 0.000 2.894 222 C HA 0.201 4.665 4.460 0.006 0.000 0.430 222 C C 0.960 176.174 174.990 0.373 0.000 1.048 222 C CA 0.350 59.383 59.018 0.025 0.000 1.158 222 C CB -2.366 25.321 27.740 -0.088 0.000 1.634 222 C HN 0.653 nan 8.230 nan 0.000 0.565 223 T N 0.291 115.120 114.554 0.458 0.000 2.916 223 T HA 0.632 4.985 4.350 0.006 0.000 0.292 223 T C 0.998 176.051 174.700 0.589 0.000 1.064 223 T CA -0.094 62.287 62.100 0.468 0.000 1.011 223 T CB 1.627 70.701 68.868 0.343 0.000 1.152 223 T HN 0.416 nan 8.240 nan 0.000 0.510 224 A N 0.221 123.282 122.820 0.402 0.000 1.978 224 A HA -0.157 4.166 4.320 0.006 0.000 0.220 224 A C 2.174 179.888 177.584 0.218 0.000 1.170 224 A CA 1.879 54.002 52.037 0.144 0.000 0.636 224 A CB -1.410 17.647 19.000 0.095 0.000 0.810 224 A HN 1.047 nan 8.150 nan 0.000 0.448 225 H N -2.297 116.893 119.070 0.200 0.000 2.357 225 H HA -0.198 4.363 4.556 0.008 0.000 0.301 225 H C 1.987 177.400 175.328 0.141 0.000 1.082 225 H CA 2.039 58.182 56.048 0.158 0.000 1.342 225 H CB -0.435 29.412 29.762 0.142 0.000 1.389 225 H HN 0.705 nan 8.280 nan 0.000 0.511 226 W N 1.422 122.853 121.300 0.218 0.000 2.358 226 W HA -0.201 4.462 4.660 0.005 0.000 0.303 226 W C 2.261 178.675 176.519 -0.175 0.000 1.208 226 W CA 2.243 59.620 57.345 0.054 0.000 1.274 226 W CB -0.398 29.076 29.460 0.022 0.000 1.138 226 W HN 0.341 nan 8.180 nan 0.000 0.515 227 H N -2.288 116.775 119.070 -0.011 0.000 2.403 227 H HA 0.024 4.583 4.556 0.005 0.000 0.298 227 H C 1.316 176.202 175.328 -0.737 0.000 1.059 227 H CA 2.259 58.005 56.048 -0.504 0.000 1.363 227 H CB -0.458 28.830 29.762 -0.790 0.000 1.410 227 H HN 0.146 nan 8.280 nan 0.000 0.528 228 F N -1.226 118.755 119.950 0.052 0.000 2.711 228 F HA 0.327 4.857 4.527 0.005 0.000 0.296 228 F C 1.884 177.610 175.800 -0.122 0.000 1.096 228 F CA 0.140 58.153 58.000 0.021 0.000 1.280 228 F CB -0.435 38.507 39.000 -0.097 0.000 1.060 228 F HN 0.075 nan 8.300 nan 0.000 0.608 229 G N 0.096 108.796 108.800 -0.166 0.000 2.527 229 G HA2 0.330 4.293 3.960 0.006 0.000 0.279 229 G HA3 0.330 4.293 3.960 0.006 0.000 0.279 229 G C -0.616 174.033 174.900 -0.417 0.000 1.374 229 G CA 0.200 44.995 45.100 -0.508 0.000 1.053 229 G HN 0.193 nan 8.290 nan 0.000 0.539 230 Q N 0.000 119.539 119.800 -0.434 0.000 2.315 230 Q HA 0.000 4.343 4.340 0.006 0.000 0.214 230 Q CA 0.000 55.705 55.803 -0.163 0.000 1.022 230 Q CB 0.000 28.694 28.738 -0.073 0.000 1.108 230 Q HN 0.000 nan 8.270 nan 0.000 0.481