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 2qx6_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 0.000 177.500 177.584 -0.140 0.000 1.274 1 A CA 0.000 51.968 52.037 -0.115 0.000 0.836 1 A CB 0.000 18.938 19.000 -0.104 0.000 0.831 2 G N -0.374 108.317 108.800 -0.181 0.000 2.981 2 G HA2 0.338 4.149 3.960 -0.249 0.000 0.686 2 G HA3 0.338 4.149 3.960 -0.249 0.000 0.686 2 G C -1.042 173.700 174.900 -0.262 0.000 1.068 2 G CA 0.157 45.143 45.100 -0.190 0.000 0.806 2 G HN 0.897 nan 8.290 nan 0.000 0.568 3 K N 1.387 121.598 120.400 -0.315 0.000 2.477 3 K HA 0.530 4.701 4.320 -0.249 0.000 0.255 3 K C -0.115 176.405 176.600 -0.134 0.000 0.952 3 K CA -0.822 55.247 56.287 -0.364 0.000 0.826 3 K CB 2.542 34.461 32.500 -0.968 0.000 1.331 3 K HN 0.598 nan 8.250 nan 0.000 0.437 4 K N 1.137 121.523 120.400 -0.023 0.000 2.221 4 K HA 0.573 4.743 4.320 -0.249 0.000 0.258 4 K C -0.693 175.995 176.600 0.148 0.000 0.944 4 K CA -0.876 55.445 56.287 0.057 0.000 0.823 4 K CB 2.006 34.536 32.500 0.052 0.000 1.113 4 K HN 0.167 nan 8.250 nan 0.000 0.431 5 V N 3.560 123.558 119.914 0.141 0.000 2.656 5 V HA 0.366 4.337 4.120 -0.249 0.000 0.307 5 V C -1.132 175.003 176.094 0.068 0.000 1.051 5 V CA -1.028 61.358 62.300 0.143 0.000 0.893 5 V CB 1.780 33.692 31.823 0.149 0.000 0.999 5 V HN 0.554 nan 8.190 nan 0.000 0.426 6 L N 6.200 127.444 121.223 0.035 0.000 2.313 6 L HA 0.684 4.875 4.340 -0.249 0.000 0.283 6 L C -0.734 176.066 176.870 -0.118 0.000 1.013 6 L CA 0.118 54.950 54.840 -0.013 0.000 0.816 6 L CB 1.247 43.320 42.059 0.024 0.000 1.236 6 L HN 0.562 nan 8.230 nan 0.000 0.419 7 I N 5.889 126.391 120.570 -0.113 0.000 2.339 7 I HA 0.351 4.372 4.170 -0.249 0.000 0.290 7 I C -0.660 175.334 176.117 -0.206 0.000 0.994 7 I CA -0.795 60.411 61.300 -0.156 0.000 1.191 7 I CB 1.727 39.686 38.000 -0.069 0.000 1.343 7 I HN 0.281 nan 8.210 nan 0.000 0.458 8 V N 7.350 127.029 119.914 -0.392 0.000 2.333 8 V HA 0.190 4.161 4.120 -0.249 0.000 0.274 8 V C -0.670 175.327 176.094 -0.162 0.000 1.028 8 V CA -0.618 61.411 62.300 -0.452 0.000 0.851 8 V CB 0.711 31.955 31.823 -0.966 0.000 1.000 8 V HN 0.469 nan 8.190 nan 0.000 0.456 9 Y N 4.473 124.658 120.300 -0.191 0.000 2.341 9 Y HA 0.707 5.046 4.550 -0.352 0.000 0.337 9 Y C 0.120 176.009 175.900 -0.018 0.000 1.014 9 Y CA -1.082 56.983 58.100 -0.058 0.000 1.111 9 Y CB 1.686 40.133 38.460 -0.021 0.000 1.194 9 Y HN 0.593 nan 8.280 nan 0.000 0.462 10 A N 6.717 129.297 122.820 -0.401 0.000 2.978 10 A HA 0.409 4.580 4.320 -0.249 0.000 0.341 10 A C -1.531 175.942 177.584 -0.184 0.000 1.105 10 A CA -0.328 51.511 52.037 -0.329 0.000 0.819 10 A CB -0.225 18.626 19.000 -0.247 0.000 1.080 10 A HN 0.841 nan 8.150 nan 0.000 0.476 11 H N 0.589 119.367 119.070 -0.486 0.000 2.974 11 H HA 0.262 4.769 4.556 -0.082 0.000 0.366 11 H C -0.020 175.159 175.328 -0.248 0.000 1.155 11 H CA -0.248 55.627 56.048 -0.289 0.000 1.186 11 H CB 1.947 31.548 29.762 -0.269 0.000 1.799 11 H HN 0.490 nan 8.280 nan 0.000 0.541 12 Q N 1.350 120.844 119.800 -0.509 0.000 2.311 12 Q HA -0.022 4.168 4.340 -0.249 0.000 0.203 12 Q C -0.025 175.993 176.000 0.030 0.000 0.954 12 Q CA 0.817 56.376 55.803 -0.407 0.000 0.885 12 Q CB 0.471 28.841 28.738 -0.614 0.000 0.963 12 Q HN 0.339 nan 8.270 nan 0.000 0.471 13 E N 0.170 120.561 120.200 0.318 0.000 2.129 13 E HA 0.197 4.397 4.350 -0.249 0.000 0.268 13 E C -2.197 174.518 176.600 0.193 0.000 0.900 13 E CA -2.718 53.816 56.400 0.224 0.000 0.755 13 E CB 1.270 31.094 29.700 0.207 0.000 1.117 13 E HN -0.192 nan 8.360 nan 0.000 0.410 14 P HA -0.113 nan 4.420 nan 0.000 0.219 14 P C 0.043 177.369 177.300 0.044 0.000 1.146 14 P CA 1.248 64.414 63.100 0.111 0.000 0.808 14 P CB 0.272 32.021 31.700 0.081 0.000 0.779 15 K N -0.346 120.078 120.400 0.039 0.000 2.444 15 K HA 0.092 4.262 4.320 -0.249 0.000 0.193 15 K C 0.947 177.550 176.600 0.005 0.000 1.024 15 K CA 0.024 56.323 56.287 0.019 0.000 1.077 15 K CB -0.118 32.399 32.500 0.029 0.000 0.833 15 K HN 0.240 nan 8.250 nan 0.000 0.517 16 S N -0.163 115.514 115.700 -0.039 0.000 2.596 16 S HA 0.024 4.345 4.470 -0.249 0.000 0.260 16 S C 0.905 175.466 174.600 -0.064 0.000 1.336 16 S CA -0.686 57.444 58.200 -0.116 0.000 0.993 16 S CB 0.379 63.252 63.200 -0.546 0.000 0.923 16 S HN 0.205 nan 8.310 nan 0.000 0.567 17 F N 1.555 121.406 119.950 -0.166 0.000 2.171 17 F HA -0.058 4.410 4.527 -0.098 0.000 0.300 17 F C 2.183 177.906 175.800 -0.128 0.000 1.090 17 F CA 1.670 59.601 58.000 -0.114 0.000 1.293 17 F CB -0.638 38.307 39.000 -0.092 0.000 1.013 17 F HN 0.635 nan 8.300 nan 0.000 0.486 18 N N 0.332 118.925 118.700 -0.177 0.000 2.120 18 N HA -0.137 4.454 4.740 -0.249 0.000 0.188 18 N C 2.122 177.612 175.510 -0.034 0.000 1.024 18 N CA 1.316 54.286 53.050 -0.133 0.000 0.852 18 N CB -0.767 37.706 38.487 -0.023 0.000 1.003 18 N HN 0.452 nan 8.380 nan 0.000 0.424 19 G N 0.274 109.053 108.800 -0.034 0.000 2.422 19 G HA2 -0.190 3.621 3.960 -0.249 0.000 0.218 19 G HA3 -0.190 3.621 3.960 -0.249 0.000 0.218 19 G C 1.741 176.539 174.900 -0.171 0.000 1.146 19 G CA 0.765 45.832 45.100 -0.055 0.000 0.769 19 G HN 0.245 nan 8.290 nan 0.000 0.547 20 S N 0.279 115.863 115.700 -0.192 0.000 2.387 20 S HA 0.057 4.377 4.470 -0.249 0.000 0.226 20 S C 2.274 176.744 174.600 -0.216 0.000 1.026 20 S CA 0.540 58.622 58.200 -0.196 0.000 0.972 20 S CB -0.167 62.910 63.200 -0.205 0.000 0.814 20 S HN 0.312 nan 8.310 nan 0.000 0.477 21 L N 1.383 122.409 121.223 -0.328 0.000 2.093 21 L HA -0.071 4.119 4.340 -0.249 0.000 0.208 21 L C 2.714 179.598 176.870 0.023 0.000 1.085 21 L CA 1.056 55.779 54.840 -0.195 0.000 0.755 21 L CB -0.457 41.316 42.059 -0.477 0.000 0.904 21 L HN 0.226 nan 8.230 nan 0.000 0.435 22 K N 0.632 120.965 120.400 -0.111 0.000 2.025 22 K HA -0.169 4.002 4.320 -0.249 0.000 0.207 22 K C 1.762 178.277 176.600 -0.141 0.000 1.049 22 K CA 1.467 57.661 56.287 -0.156 0.000 0.933 22 K CB -0.142 32.032 32.500 -0.544 0.000 0.714 22 K HN 0.289 nan 8.250 nan 0.000 0.438 23 N N 0.864 119.465 118.700 -0.165 0.000 2.166 23 N HA -0.126 4.465 4.740 -0.249 0.000 0.186 23 N C 1.893 177.355 175.510 -0.080 0.000 1.019 23 N CA 0.904 53.880 53.050 -0.123 0.000 0.856 23 N CB -0.352 38.067 38.487 -0.114 0.000 0.993 23 N HN -0.011 nan 8.380 nan 0.000 0.426 24 V N 1.372 121.255 119.914 -0.053 0.000 2.427 24 V HA -0.154 3.817 4.120 -0.249 0.000 0.248 24 V C 2.329 178.350 176.094 -0.121 0.000 1.051 24 V CA 1.681 63.946 62.300 -0.059 0.000 1.048 24 V CB -0.798 31.022 31.823 -0.004 0.000 0.666 24 V HN 0.287 nan 8.190 nan 0.000 0.456 25 A N -0.400 122.369 122.820 -0.086 0.000 1.902 25 A HA -0.155 4.016 4.320 -0.249 0.000 0.217 25 A C 2.387 179.897 177.584 -0.125 0.000 1.181 25 A CA 2.011 53.943 52.037 -0.174 0.000 0.623 25 A CB -0.669 18.336 19.000 0.009 0.000 0.818 25 A HN 0.319 nan 8.150 nan 0.000 0.443 26 V N 0.771 120.634 119.914 -0.084 0.000 2.295 26 V HA -0.263 3.708 4.120 -0.249 0.000 0.246 26 V C 2.230 178.284 176.094 -0.067 0.000 1.049 26 V CA 2.370 64.627 62.300 -0.070 0.000 1.024 26 V CB -0.829 30.950 31.823 -0.073 0.000 0.648 26 V HN 0.521 nan 8.190 nan 0.000 0.447 27 D N -0.314 120.041 120.400 -0.074 0.000 2.092 27 D HA -0.195 4.295 4.640 -0.249 0.000 0.193 27 D C 2.201 178.460 176.300 -0.069 0.000 0.994 27 D CA 1.689 55.651 54.000 -0.064 0.000 0.828 27 D CB -0.225 40.537 40.800 -0.063 0.000 0.963 27 D HN 0.486 nan 8.370 nan 0.000 0.450 28 E N 0.745 120.883 120.200 -0.102 0.000 2.072 28 E HA -0.080 4.121 4.350 -0.249 0.000 0.191 28 E C 2.257 178.811 176.600 -0.077 0.000 0.985 28 E CA 0.718 57.052 56.400 -0.110 0.000 0.801 28 E CB -0.445 29.144 29.700 -0.185 0.000 0.750 28 E HN 0.248 nan 8.360 nan 0.000 0.452 29 L N -0.018 121.158 121.223 -0.078 0.000 2.093 29 L HA -0.096 4.095 4.340 -0.249 0.000 0.208 29 L C 2.637 179.514 176.870 0.011 0.000 1.085 29 L CA 1.279 56.115 54.840 -0.006 0.000 0.755 29 L CB -0.543 41.517 42.059 0.001 0.000 0.904 29 L HN 0.161 nan 8.230 nan 0.000 0.435 30 S N -0.078 115.613 115.700 -0.015 0.000 2.368 30 S HA -0.206 4.115 4.470 -0.249 0.000 0.224 30 S C 2.210 176.803 174.600 -0.013 0.000 1.029 30 S CA 1.116 59.309 58.200 -0.012 0.000 0.988 30 S CB -0.160 63.028 63.200 -0.021 0.000 0.838 30 S HN 0.320 nan 8.310 nan 0.000 0.462 31 R N 0.431 120.919 120.500 -0.020 0.000 2.120 31 R HA -0.041 4.150 4.340 -0.249 0.000 0.234 31 R C 2.175 178.469 176.300 -0.010 0.000 1.123 31 R CA 1.632 57.721 56.100 -0.019 0.000 0.975 31 R CB -0.286 29.998 30.300 -0.027 0.000 0.866 31 R HN 0.534 nan 8.270 nan 0.000 0.446 32 Q N -1.145 118.656 119.800 0.001 0.000 2.436 32 Q HA 0.018 4.209 4.340 -0.249 0.000 0.209 32 Q C 0.831 176.830 176.000 -0.003 0.000 0.965 32 Q CA 0.774 56.586 55.803 0.015 0.000 0.910 32 Q CB 0.479 29.258 28.738 0.068 0.000 0.980 32 Q HN 0.705 nan 8.270 nan 0.000 0.491 33 G N -0.191 108.604 108.800 -0.008 0.000 2.176 33 G HA2 -0.251 3.560 3.960 -0.249 0.000 0.232 33 G HA3 -0.251 3.560 3.960 -0.249 0.000 0.232 33 G C 0.185 175.066 174.900 -0.031 0.000 0.986 33 G CA -0.203 44.883 45.100 -0.024 0.000 0.643 33 G HN 0.352 nan 8.290 nan 0.000 0.522 34 C N 1.363 120.658 119.300 -0.008 0.000 2.657 34 C HA 0.586 4.897 4.460 -0.249 0.000 0.404 34 C C 1.296 176.289 174.990 0.005 0.000 1.291 34 C CA 0.359 59.375 59.018 -0.003 0.000 2.218 34 C CB 0.655 28.450 27.740 0.091 0.000 2.687 34 C HN 0.507 nan 8.230 nan 0.000 0.634 35 T N 2.517 117.072 114.554 0.002 0.000 2.749 35 T HA 0.444 4.645 4.350 -0.249 0.000 0.295 35 T C -0.218 174.501 174.700 0.032 0.000 0.936 35 T CA -0.084 62.022 62.100 0.010 0.000 1.060 35 T CB 0.413 69.284 68.868 0.005 0.000 0.904 35 T HN 0.473 nan 8.240 nan 0.000 0.500 36 V N 3.940 123.868 119.914 0.024 0.000 2.604 36 V HA 0.630 4.601 4.120 -0.249 0.000 0.305 36 V C 0.092 176.197 176.094 0.018 0.000 1.043 36 V CA -0.773 61.541 62.300 0.024 0.000 0.888 36 V CB 2.296 34.125 31.823 0.009 0.000 0.995 36 V HN 0.920 nan 8.190 nan 0.000 0.429 37 T N 3.258 117.824 114.554 0.021 0.000 2.893 37 T HA 0.674 4.875 4.350 -0.249 0.000 0.293 37 T C -0.860 173.844 174.700 0.006 0.000 1.027 37 T CA -0.487 61.626 62.100 0.022 0.000 0.988 37 T CB 2.012 70.906 68.868 0.043 0.000 1.043 37 T HN 0.365 nan 8.240 nan 0.000 0.461 38 V N 2.181 122.098 119.914 0.006 0.000 2.540 38 V HA 0.504 4.475 4.120 -0.249 0.000 0.302 38 V C -0.159 175.949 176.094 0.024 0.000 1.035 38 V CA -0.758 61.539 62.300 -0.006 0.000 0.873 38 V CB 2.097 33.904 31.823 -0.026 0.000 0.992 38 V HN 0.948 nan 8.190 nan 0.000 0.428 39 S N 3.040 118.744 115.700 0.007 0.000 2.466 39 S HA 0.211 4.532 4.470 -0.249 0.000 0.313 39 S C -0.247 174.379 174.600 0.043 0.000 1.078 39 S CA -0.366 57.849 58.200 0.024 0.000 1.115 39 S CB 0.196 63.387 63.200 -0.016 0.000 1.006 39 S HN 0.812 nan 8.310 nan 0.000 0.487 40 D N 4.227 124.702 120.400 0.126 0.000 2.453 40 D HA 0.149 4.640 4.640 -0.249 0.000 0.223 40 D C 1.270 177.652 176.300 0.136 0.000 1.183 40 D CA -0.282 53.861 54.000 0.239 0.000 0.933 40 D CB 0.191 41.155 40.800 0.272 0.000 1.038 40 D HN 0.420 nan 8.370 nan 0.000 0.513 41 L N 2.882 124.106 121.223 0.000 0.000 2.013 41 L HA -0.267 3.924 4.340 -0.249 0.000 0.212 41 L C 1.697 178.567 176.870 -0.001 0.000 1.073 41 L CA 1.232 56.033 54.840 -0.064 0.000 0.753 41 L CB -0.598 41.287 42.059 -0.290 0.000 0.890 41 L HN 0.443 nan 8.230 nan 0.000 0.432 42 Y N -0.087 120.237 120.300 0.041 0.000 2.242 42 Y HA -0.147 4.249 4.550 -0.257 0.000 0.291 42 Y C 2.667 178.621 175.900 0.089 0.000 1.137 42 Y CA 1.067 59.200 58.100 0.055 0.000 1.181 42 Y CB -0.647 37.816 38.460 0.005 0.000 0.989 42 Y HN 0.112 nan 8.280 nan 0.000 0.527 43 A N -0.298 122.676 122.820 0.257 0.000 1.969 43 A HA -0.175 3.995 4.320 -0.249 0.000 0.218 43 A C 2.044 179.726 177.584 0.163 0.000 1.169 43 A CA 1.643 53.795 52.037 0.192 0.000 0.635 43 A CB -0.729 18.378 19.000 0.179 0.000 0.810 43 A HN 0.475 nan 8.150 nan 0.000 0.445 44 M N -1.411 118.293 119.600 0.175 0.000 2.595 44 M HA 0.065 4.396 4.480 -0.249 0.000 0.248 44 M C 0.711 177.113 176.300 0.170 0.000 1.119 44 M CA 0.365 55.771 55.300 0.177 0.000 1.079 44 M CB -0.105 32.635 32.600 0.233 0.000 1.472 44 M HN 0.432 nan 8.290 nan 0.000 0.501 45 N N 1.053 119.854 118.700 0.168 0.000 2.727 45 N HA -0.238 4.353 4.740 -0.249 0.000 0.249 45 N C -0.721 174.866 175.510 0.128 0.000 1.048 45 N CA 0.169 53.302 53.050 0.138 0.000 0.714 45 N CB -1.325 37.221 38.487 0.098 0.000 0.959 45 N HN 0.333 nan 8.380 nan 0.000 0.544 46 F N 1.030 120.993 119.950 0.021 0.000 2.623 46 F HA 0.064 4.444 4.527 -0.245 0.000 0.383 46 F C 1.068 176.879 175.800 0.017 0.000 1.077 46 F CA -0.048 57.970 58.000 0.031 0.000 1.268 46 F CB 0.456 39.485 39.000 0.049 0.000 1.053 46 F HN 0.234 nan 8.300 nan 0.000 0.571 47 E N 8.244 128.082 120.200 -0.603 0.000 2.265 47 E HA 0.185 4.386 4.350 -0.249 0.000 0.272 47 E C -2.251 174.173 176.600 -0.294 0.000 1.067 47 E CA -1.727 54.443 56.400 -0.383 0.000 0.900 47 E CB 1.034 30.510 29.700 -0.374 0.000 1.017 47 E HN 0.305 nan 8.360 nan 0.000 0.431 48 P HA 0.098 nan 4.420 nan 0.000 0.238 48 P C -0.628 176.673 177.300 0.002 0.000 1.183 48 P CA 0.217 63.357 63.100 0.067 0.000 0.813 48 P CB 0.438 32.184 31.700 0.078 0.000 0.944 49 R N 0.789 121.262 120.500 -0.046 0.000 2.389 49 R HA 0.537 4.728 4.340 -0.249 0.000 0.295 49 R C 0.178 176.409 176.300 -0.115 0.000 1.075 49 R CA -0.466 55.591 56.100 -0.072 0.000 1.005 49 R CB 0.468 30.734 30.300 -0.058 0.000 0.987 49 R HN -0.042 nan 8.270 nan 0.000 0.452 50 A N 2.860 125.539 122.820 -0.235 0.000 2.415 50 A HA 0.284 4.455 4.320 -0.249 0.000 0.309 50 A C 0.270 177.676 177.584 -0.297 0.000 1.356 50 A CA -0.276 51.430 52.037 -0.551 0.000 0.998 50 A CB -0.099 18.201 19.000 -1.166 0.000 1.145 50 A HN 0.804 nan 8.150 nan 0.000 0.545 51 T N -1.403 113.183 114.554 0.054 0.000 2.831 51 T HA 0.484 4.685 4.350 -0.249 0.000 0.287 51 T C 0.395 175.218 174.700 0.205 0.000 1.070 51 T CA 0.039 62.207 62.100 0.113 0.000 1.010 51 T CB 1.299 70.152 68.868 -0.026 0.000 1.264 51 T HN 0.393 nan 8.240 nan 0.000 0.532 52 D N -0.355 119.897 120.400 -0.247 0.000 2.378 52 D HA -0.042 4.449 4.640 -0.249 0.000 0.222 52 D C 1.228 177.472 176.300 -0.094 0.000 0.980 52 D CA 0.596 54.370 54.000 -0.377 0.000 0.907 52 D CB -0.262 40.007 40.800 -0.886 0.000 0.899 52 D HN 0.649 nan 8.370 nan 0.000 0.527 53 K N -0.065 120.306 120.400 -0.049 0.000 2.486 53 K HA -0.030 4.141 4.320 -0.249 0.000 0.194 53 K C 0.511 177.121 176.600 0.016 0.000 1.033 53 K CA 0.534 56.805 56.287 -0.027 0.000 1.004 53 K CB 0.219 32.696 32.500 -0.039 0.000 0.798 53 K HN 0.085 nan 8.250 nan 0.000 0.495 54 D N 0.535 120.987 120.400 0.086 0.000 2.363 54 D HA 0.010 4.501 4.640 -0.249 0.000 0.220 54 D C -0.093 176.239 176.300 0.053 0.000 0.994 54 D CA 0.725 54.782 54.000 0.095 0.000 0.890 54 D CB 0.139 41.074 40.800 0.225 0.000 0.906 54 D HN 0.083 nan 8.370 nan 0.000 0.530 55 I N 0.434 121.035 120.570 0.051 0.000 2.406 55 I HA 0.142 4.162 4.170 -0.249 0.000 0.290 55 I C 0.498 176.621 176.117 0.010 0.000 0.999 55 I CA -0.646 60.672 61.300 0.031 0.000 1.124 55 I CB 1.888 39.924 38.000 0.061 0.000 1.289 55 I HN -0.257 nan 8.210 nan 0.000 0.441 56 T N 2.087 116.639 114.554 -0.002 0.000 2.922 56 T HA 0.831 5.032 4.350 -0.249 0.000 0.285 56 T C 0.625 175.319 174.700 -0.010 0.000 1.005 56 T CA 0.088 62.182 62.100 -0.010 0.000 1.061 56 T CB 1.519 70.378 68.868 -0.015 0.000 1.007 56 T HN 1.227 nan 8.240 nan 0.000 0.502 57 G N 1.684 110.477 108.800 -0.012 0.000 2.498 57 G HA2 -0.019 3.791 3.960 -0.249 0.000 0.251 57 G HA3 -0.019 3.791 3.960 -0.249 0.000 0.251 57 G C 0.048 174.944 174.900 -0.006 0.000 1.170 57 G CA 0.152 45.245 45.100 -0.011 0.000 0.944 57 G HN 2.007 nan 8.290 nan 0.000 0.567 58 T N -0.892 113.660 114.554 -0.003 0.000 2.829 58 T HA 0.718 4.919 4.350 -0.249 0.000 0.280 58 T C 0.471 175.181 174.700 0.016 0.000 0.999 58 T CA -0.548 61.555 62.100 0.004 0.000 0.983 58 T CB 1.614 70.483 68.868 0.001 0.000 0.968 58 T HN 0.856 nan 8.240 nan 0.000 0.446 59 L N 2.805 124.049 121.223 0.035 0.000 2.467 59 L HA 0.205 4.396 4.340 -0.249 0.000 0.270 59 L C 2.037 178.932 176.870 0.042 0.000 1.205 59 L CA -0.472 54.407 54.840 0.065 0.000 0.828 59 L CB 0.576 42.707 42.059 0.121 0.000 1.101 59 L HN 1.031 nan 8.230 nan 0.000 0.479 60 S N -0.105 115.616 115.700 0.034 0.000 2.489 60 S HA -0.050 4.271 4.470 -0.249 0.000 0.228 60 S C 0.722 175.334 174.600 0.020 0.000 0.995 60 S CA 0.411 58.618 58.200 0.011 0.000 0.934 60 S CB -0.135 63.059 63.200 -0.011 0.000 0.771 60 S HN 0.767 nan 8.310 nan 0.000 0.522 61 N N 1.133 119.860 118.700 0.045 0.000 2.824 61 N HA 0.271 4.862 4.740 -0.249 0.000 0.224 61 N C -2.723 172.839 175.510 0.087 0.000 1.418 61 N CA -1.502 51.577 53.050 0.049 0.000 0.743 61 N CB 1.512 40.018 38.487 0.032 0.000 1.395 61 N HN 0.019 nan 8.380 nan 0.000 0.548 62 P HA -0.011 nan 4.420 nan 0.000 0.239 62 P C 0.492 177.836 177.300 0.073 0.000 1.184 62 P CA 0.732 63.880 63.100 0.080 0.000 0.760 62 P CB 0.732 32.459 31.700 0.044 0.000 0.884 63 E N -0.050 120.189 120.200 0.064 0.000 2.086 63 E HA 0.050 4.251 4.350 -0.249 0.000 0.190 63 E C 0.587 177.229 176.600 0.071 0.000 0.975 63 E CA 0.790 57.221 56.400 0.053 0.000 0.813 63 E CB 0.115 29.837 29.700 0.037 0.000 0.768 63 E HN 0.148 nan 8.360 nan 0.000 0.457 64 V N 2.370 122.334 119.914 0.085 0.000 2.419 64 V HA 0.184 4.155 4.120 -0.249 0.000 0.287 64 V C -0.809 175.368 176.094 0.139 0.000 1.017 64 V CA -0.803 61.555 62.300 0.096 0.000 0.844 64 V CB 1.091 32.946 31.823 0.053 0.000 1.011 64 V HN 0.031 nan 8.190 nan 0.000 0.429 65 F N 5.345 125.312 119.950 0.029 0.000 2.472 65 F HA 0.438 4.816 4.527 -0.250 0.000 0.364 65 F C 0.446 176.280 175.800 0.058 0.000 1.090 65 F CA 0.031 58.056 58.000 0.042 0.000 1.188 65 F CB 0.510 39.540 39.000 0.051 0.000 1.105 65 F HN 0.531 nan 8.300 nan 0.000 0.536 66 N N 6.110 124.443 118.700 -0.610 0.000 2.524 66 N HA 0.015 4.606 4.740 -0.249 0.000 0.261 66 N C 0.373 175.434 175.510 -0.748 0.000 0.998 66 N CA -0.343 52.423 53.050 -0.473 0.000 0.915 66 N CB 0.501 38.859 38.487 -0.214 0.000 1.187 66 N HN 0.783 nan 8.380 nan 0.000 0.507 67 Y N 3.694 123.509 120.300 -0.808 0.000 2.128 67 Y HA -0.069 4.331 4.550 -0.249 0.000 0.284 67 Y C 2.016 177.782 175.900 -0.223 0.000 1.154 67 Y CA 2.574 60.347 58.100 -0.546 0.000 1.149 67 Y CB -0.251 38.106 38.460 -0.171 0.000 0.976 67 Y HN 0.635 nan 8.280 nan 0.000 0.505 68 G N -0.897 107.852 108.800 -0.084 0.000 2.421 68 G HA2 -0.232 3.579 3.960 -0.249 0.000 0.216 68 G HA3 -0.232 3.579 3.960 -0.249 0.000 0.216 68 G C 1.707 176.558 174.900 -0.081 0.000 1.171 68 G CA 1.399 46.470 45.100 -0.049 0.000 0.775 68 G HN 0.356 nan 8.290 nan 0.000 0.543 69 V N 0.690 120.547 119.914 -0.094 0.000 2.307 69 V HA -0.102 3.869 4.120 -0.249 0.000 0.245 69 V C 2.806 178.853 176.094 -0.078 0.000 1.045 69 V CA 1.856 64.132 62.300 -0.040 0.000 1.024 69 V CB -0.303 31.488 31.823 -0.053 0.000 0.651 69 V HN 0.283 nan 8.190 nan 0.000 0.449 70 E N 0.780 120.869 120.200 -0.185 0.000 2.077 70 E HA -0.192 4.009 4.350 -0.249 0.000 0.193 70 E C 2.436 178.959 176.600 -0.129 0.000 0.989 70 E CA 2.061 58.379 56.400 -0.136 0.000 0.800 70 E CB -0.637 28.995 29.700 -0.115 0.000 0.746 70 E HN 0.822 nan 8.360 nan 0.000 0.452 71 T N -2.084 112.319 114.554 -0.251 0.000 2.904 71 T HA -0.132 4.068 4.350 -0.249 0.000 0.267 71 T C 1.926 176.626 174.700 -0.001 0.000 1.059 71 T CA 1.380 63.359 62.100 -0.202 0.000 1.137 71 T CB -0.449 68.163 68.868 -0.426 0.000 0.879 71 T HN 0.344 nan 8.240 nan 0.000 0.467 72 H N 0.976 119.980 119.070 -0.110 0.000 2.321 72 H HA -0.057 4.349 4.556 -0.249 0.000 0.300 72 H C 2.249 177.582 175.328 0.009 0.000 1.087 72 H CA 1.280 57.297 56.048 -0.052 0.000 1.319 72 H CB 0.142 29.860 29.762 -0.073 0.000 1.379 72 H HN 0.254 nan 8.280 nan 0.000 0.501 73 E N 0.594 120.760 120.200 -0.056 0.000 2.106 73 E HA -0.114 4.087 4.350 -0.249 0.000 0.192 73 E C 2.351 178.919 176.600 -0.053 0.000 0.984 73 E CA 0.838 57.162 56.400 -0.127 0.000 0.806 73 E CB -0.340 29.298 29.700 -0.103 0.000 0.750 73 E HN 0.576 nan 8.360 nan 0.000 0.458 74 A N 0.600 123.411 122.820 -0.014 0.000 1.933 74 A HA -0.207 3.963 4.320 -0.249 0.000 0.218 74 A C 2.135 179.720 177.584 0.002 0.000 1.175 74 A CA 1.401 53.431 52.037 -0.011 0.000 0.628 74 A CB -0.787 18.209 19.000 -0.008 0.000 0.814 74 A HN 0.336 nan 8.150 nan 0.000 0.444 75 Y N 0.886 121.165 120.300 -0.037 0.000 2.145 75 Y HA -0.199 4.202 4.550 -0.249 0.000 0.286 75 Y C 2.223 178.115 175.900 -0.013 0.000 1.145 75 Y CA 2.292 60.384 58.100 -0.014 0.000 1.148 75 Y CB -0.222 38.257 38.460 0.032 0.000 0.981 75 Y HN 0.252 nan 8.280 nan 0.000 0.507 76 K N -0.568 119.814 120.400 -0.030 0.000 2.147 76 K HA -0.163 4.008 4.320 -0.249 0.000 0.205 76 K C 1.551 178.055 176.600 -0.160 0.000 1.049 76 K CA 1.314 57.535 56.287 -0.111 0.000 0.936 76 K CB -0.100 32.360 32.500 -0.067 0.000 0.722 76 K HN 0.370 nan 8.250 nan 0.000 0.446 77 Q N 0.504 120.226 119.800 -0.129 0.000 2.320 77 Q HA 0.089 4.280 4.340 -0.249 0.000 0.201 77 Q C -0.454 175.473 176.000 -0.121 0.000 0.910 77 Q CA 0.083 55.821 55.803 -0.108 0.000 0.946 77 Q CB 0.455 29.148 28.738 -0.076 0.000 1.062 77 Q HN 0.221 nan 8.270 nan 0.000 0.503 78 R N -0.306 120.085 120.500 -0.182 0.000 3.333 78 R HA -0.130 4.061 4.340 -0.249 0.000 0.256 78 R C -0.060 176.179 176.300 -0.101 0.000 1.010 78 R CA 0.690 56.686 56.100 -0.172 0.000 0.680 78 R CB -2.655 27.558 30.300 -0.147 0.000 1.102 78 R HN 0.005 nan 8.270 nan 0.000 0.440 79 S N 0.008 115.662 115.700 -0.078 0.000 2.651 79 S HA 0.257 4.577 4.470 -0.249 0.000 0.246 79 S C 0.364 174.947 174.600 -0.029 0.000 1.039 79 S CA -0.485 57.688 58.200 -0.046 0.000 1.013 79 S CB 0.460 63.638 63.200 -0.037 0.000 0.861 79 S HN 0.205 nan 8.310 nan 0.000 0.485 80 L N 1.935 123.141 121.223 -0.028 0.000 2.399 80 L HA 0.561 4.752 4.340 -0.249 0.000 0.266 80 L C 0.809 177.670 176.870 -0.015 0.000 1.114 80 L CA -0.798 54.036 54.840 -0.011 0.000 0.804 80 L CB 0.510 42.572 42.059 0.005 0.000 1.146 80 L HN 0.231 nan 8.230 nan 0.000 0.451 81 A N 1.160 123.975 122.820 -0.009 0.000 2.520 81 A HA 0.091 4.262 4.320 -0.249 0.000 0.235 81 A C 1.302 178.875 177.584 -0.018 0.000 1.065 81 A CA 0.398 52.426 52.037 -0.015 0.000 0.764 81 A CB 0.197 19.186 19.000 -0.019 0.000 1.002 81 A HN 0.932 nan 8.150 nan 0.000 0.502 82 S N 0.984 116.676 115.700 -0.015 0.000 2.419 82 S HA -0.202 4.119 4.470 -0.249 0.000 0.233 82 S C 1.251 175.857 174.600 0.010 0.000 1.016 82 S CA 1.392 59.589 58.200 -0.005 0.000 0.974 82 S CB -0.478 62.721 63.200 -0.000 0.000 0.786 82 S HN 0.868 nan 8.310 nan 0.000 0.492 83 D N 2.184 122.587 120.400 0.004 0.000 2.144 83 D HA -0.102 4.389 4.640 -0.249 0.000 0.200 83 D C 1.905 178.258 176.300 0.087 0.000 0.978 83 D CA 0.919 54.947 54.000 0.046 0.000 0.833 83 D CB -0.660 40.117 40.800 -0.039 0.000 0.961 83 D HN 0.534 nan 8.370 nan 0.000 0.470 84 I N 1.237 121.817 120.570 0.017 0.000 2.202 84 I HA -0.225 3.796 4.170 -0.249 0.000 0.242 84 I C 2.647 178.719 176.117 -0.075 0.000 1.091 84 I CA 1.824 63.115 61.300 -0.013 0.000 1.368 84 I CB -0.587 37.394 38.000 -0.030 0.000 1.058 84 I HN 0.175 nan 8.210 nan 0.000 0.410 85 T N -2.480 112.040 114.554 -0.056 0.000 2.915 85 T HA -0.142 4.059 4.350 -0.249 0.000 0.269 85 T C 1.490 176.161 174.700 -0.048 0.000 1.071 85 T CA 1.160 63.213 62.100 -0.078 0.000 1.132 85 T CB -0.373 68.466 68.868 -0.050 0.000 0.878 85 T HN 0.178 nan 8.240 nan 0.000 0.479 86 D N 1.333 121.735 120.400 0.004 0.000 2.144 86 D HA -0.064 4.426 4.640 -0.249 0.000 0.199 86 D C 2.341 178.674 176.300 0.056 0.000 0.984 86 D CA 0.941 54.966 54.000 0.042 0.000 0.834 86 D CB -0.142 40.705 40.800 0.078 0.000 0.955 86 D HN 0.424 nan 8.370 nan 0.000 0.465 87 E N 0.690 120.918 120.200 0.047 0.000 2.107 87 E HA -0.108 4.093 4.350 -0.249 0.000 0.191 87 E C 2.145 178.728 176.600 -0.028 0.000 0.982 87 E CA 0.555 56.993 56.400 0.063 0.000 0.809 87 E CB -0.263 29.417 29.700 -0.033 0.000 0.756 87 E HN 0.502 nan 8.360 nan 0.000 0.459 88 Q N 0.591 120.250 119.800 -0.235 0.000 2.124 88 Q HA -0.123 4.068 4.340 -0.249 0.000 0.202 88 Q C 2.199 178.165 176.000 -0.057 0.000 0.977 88 Q CA 1.188 56.701 55.803 -0.484 0.000 0.850 88 Q CB -0.137 27.961 28.738 -1.066 0.000 0.901 88 Q HN 0.129 nan 8.270 nan 0.000 0.429 89 K N 1.517 121.917 120.400 0.000 0.000 2.057 89 K HA -0.173 3.998 4.320 -0.249 0.000 0.207 89 K C 1.767 178.446 176.600 0.132 0.000 1.049 89 K CA 1.277 57.615 56.287 0.085 0.000 0.931 89 K CB 0.134 32.669 32.500 0.058 0.000 0.714 89 K HN 0.027 nan 8.250 nan 0.000 0.440 90 K N 0.159 120.641 120.400 0.136 0.000 2.097 90 K HA -0.096 4.075 4.320 -0.249 0.000 0.206 90 K C 2.016 178.749 176.600 0.221 0.000 1.049 90 K CA 1.361 57.746 56.287 0.162 0.000 0.933 90 K CB -0.010 32.592 32.500 0.170 0.000 0.717 90 K HN -0.014 nan 8.250 nan 0.000 0.442 91 V N 1.340 121.436 119.914 0.302 0.000 2.379 91 V HA -0.198 3.773 4.120 -0.249 0.000 0.245 91 V C 2.408 178.714 176.094 0.352 0.000 1.044 91 V CA 1.518 64.062 62.300 0.407 0.000 1.036 91 V CB -0.453 31.723 31.823 0.589 0.000 0.664 91 V HN 0.301 nan 8.190 nan 0.000 0.453 92 R N 0.275 121.003 120.500 0.380 0.000 2.091 92 R HA -0.212 3.979 4.340 -0.249 0.000 0.238 92 R C 2.126 178.526 176.300 0.165 0.000 1.136 92 R CA 2.080 58.344 56.100 0.274 0.000 0.959 92 R CB -0.141 30.348 30.300 0.316 0.000 0.856 92 R HN 0.617 nan 8.270 nan 0.000 0.437 93 E N -0.165 120.129 120.200 0.157 0.000 2.371 93 E HA 0.060 4.260 4.350 -0.249 0.000 0.194 93 E C 0.106 176.773 176.600 0.111 0.000 1.012 93 E CA 0.196 56.662 56.400 0.111 0.000 0.860 93 E CB 0.290 30.046 29.700 0.094 0.000 0.811 93 E HN 0.352 nan 8.360 nan 0.000 0.502 94 A N 1.398 124.307 122.820 0.150 0.000 2.425 94 A HA 0.016 4.187 4.320 -0.249 0.000 0.249 94 A C 0.408 178.095 177.584 0.171 0.000 1.084 94 A CA -0.170 51.963 52.037 0.160 0.000 0.781 94 A CB 0.391 19.506 19.000 0.192 0.000 1.019 94 A HN 0.008 nan 8.150 nan 0.000 0.490 95 D N -0.066 120.444 120.400 0.182 0.000 2.338 95 D HA 0.134 4.625 4.640 -0.249 0.000 0.208 95 D C -0.239 176.245 176.300 0.307 0.000 0.997 95 D CA 0.756 54.883 54.000 0.211 0.000 0.880 95 D CB 0.425 41.322 40.800 0.162 0.000 0.980 95 D HN 0.353 nan 8.370 nan 0.000 0.509 96 L N 0.776 122.181 121.223 0.302 0.000 2.464 96 L HA 0.384 4.575 4.340 -0.249 0.000 0.266 96 L C -1.603 175.331 176.870 0.107 0.000 0.965 96 L CA -0.728 54.241 54.840 0.215 0.000 0.833 96 L CB 2.440 44.595 42.059 0.160 0.000 1.296 96 L HN -0.358 nan 8.230 nan 0.000 0.405 97 V N 6.307 126.227 119.914 0.010 0.000 2.409 97 V HA 0.521 4.491 4.120 -0.249 0.000 0.291 97 V C -0.064 175.822 176.094 -0.347 0.000 1.020 97 V CA -0.357 61.822 62.300 -0.201 0.000 0.848 97 V CB 1.513 33.186 31.823 -0.249 0.000 0.990 97 V HN 0.629 nan 8.190 nan 0.000 0.430 98 I N 5.019 125.376 120.570 -0.355 0.000 2.354 98 I HA 0.475 4.496 4.170 -0.249 0.000 0.292 98 I C -0.937 174.935 176.117 -0.409 0.000 0.989 98 I CA -0.272 60.898 61.300 -0.217 0.000 1.188 98 I CB 1.509 39.497 38.000 -0.019 0.000 1.342 98 I HN 0.422 nan 8.210 nan 0.000 0.457 99 F N 4.500 124.435 119.950 -0.024 0.000 2.411 99 F HA 0.393 4.766 4.527 -0.256 0.000 0.352 99 F C 0.242 176.123 175.800 0.135 0.000 1.123 99 F CA -0.650 57.366 58.000 0.027 0.000 1.044 99 F CB 1.348 40.384 39.000 0.059 0.000 1.135 99 F HN 0.352 nan 8.300 nan 0.000 0.461 100 Q N 5.782 125.739 119.800 0.262 0.000 2.368 100 Q HA 0.613 4.804 4.340 -0.249 0.000 0.263 100 Q C -1.517 174.622 176.000 0.231 0.000 1.009 100 Q CA -0.563 55.319 55.803 0.131 0.000 0.818 100 Q CB 0.819 29.662 28.738 0.176 0.000 1.239 100 Q HN 0.515 nan 8.270 nan 0.000 0.464 101 F N 1.677 121.596 119.950 -0.051 0.000 2.719 101 F HA 0.818 5.201 4.527 -0.241 0.000 0.309 101 F C -2.971 172.783 175.800 -0.076 0.000 1.138 101 F CA -2.269 55.678 58.000 -0.087 0.000 0.943 101 F CB 1.192 40.106 39.000 -0.144 0.000 1.304 101 F HN 0.267 nan 8.300 nan 0.000 0.445 102 P HA 0.270 nan 4.420 nan 0.000 0.288 102 P C -0.957 176.441 177.300 0.164 0.000 1.267 102 P CA -0.247 62.898 63.100 0.075 0.000 0.815 102 P CB 2.204 34.036 31.700 0.221 0.000 0.989 103 L N 4.447 125.719 121.223 0.082 0.000 2.462 103 L HA 0.140 4.330 4.340 -0.249 0.000 0.272 103 L C -0.790 176.262 176.870 0.304 0.000 1.166 103 L CA 0.362 55.272 54.840 0.117 0.000 0.880 103 L CB -0.918 41.040 42.059 -0.169 0.000 1.142 103 L HN 0.233 nan 8.230 nan 0.000 0.473 104 Y N 4.948 125.270 120.300 0.038 0.000 2.345 104 Y HA 0.257 4.656 4.550 -0.252 0.000 0.331 104 Y C -0.666 175.303 175.900 0.115 0.000 0.959 104 Y CA -1.432 56.651 58.100 -0.028 0.000 1.204 104 Y CB 0.549 39.036 38.460 0.046 0.000 1.135 104 Y HN 0.669 nan 8.280 nan 0.000 0.477 105 W N 5.080 126.521 121.300 0.235 0.000 6.111 105 W HA -0.275 4.241 4.660 -0.239 0.000 0.409 105 W C 0.022 176.734 176.519 0.320 0.000 1.586 105 W CA 0.052 57.517 57.345 0.200 0.000 1.027 105 W CB -1.727 27.797 29.460 0.105 0.000 2.784 105 W HN 0.595 nan 8.180 nan 0.000 1.485 106 F N -1.253 118.785 119.950 0.147 0.000 3.084 106 F HA -0.348 4.031 4.527 -0.248 0.000 0.286 106 F C 1.055 176.860 175.800 0.008 0.000 0.855 106 F CA 1.458 59.451 58.000 -0.013 0.000 1.091 106 F CB -1.919 37.226 39.000 0.243 0.000 1.177 106 F HN 0.173 nan 8.300 nan 0.000 0.542 107 S N -1.817 114.008 115.700 0.209 0.000 2.873 107 S HA 0.808 5.129 4.470 -0.249 0.000 0.303 107 S C -0.592 174.055 174.600 0.078 0.000 1.222 107 S CA -0.159 58.140 58.200 0.165 0.000 0.923 107 S CB 1.003 64.320 63.200 0.195 0.000 1.286 107 S HN 0.631 nan 8.310 nan 0.000 0.571 108 V N 0.845 120.680 119.914 -0.131 0.000 2.785 108 V HA 0.676 4.646 4.120 -0.249 0.000 0.300 108 V C -2.716 173.254 176.094 -0.206 0.000 1.062 108 V CA -2.027 60.014 62.300 -0.433 0.000 1.029 108 V CB 0.080 31.476 31.823 -0.712 0.000 1.024 108 V HN 0.670 nan 8.190 nan 0.000 0.477 109 P HA 0.194 nan 4.420 nan 0.000 0.267 109 P C 0.791 178.026 177.300 -0.108 0.000 1.200 109 P CA 0.554 63.465 63.100 -0.316 0.000 0.772 109 P CB 0.765 32.090 31.700 -0.626 0.000 0.855 110 A N 3.342 126.193 122.820 0.052 0.000 1.948 110 A HA -0.230 3.941 4.320 -0.249 0.000 0.220 110 A C 2.042 179.624 177.584 -0.003 0.000 1.177 110 A CA 1.665 53.730 52.037 0.047 0.000 0.636 110 A CB -1.581 17.482 19.000 0.105 0.000 0.815 110 A HN 0.672 nan 8.150 nan 0.000 0.449 111 I N -1.151 119.376 120.570 -0.071 0.000 2.286 111 I HA -0.221 3.800 4.170 -0.249 0.000 0.248 111 I C 2.197 178.274 176.117 -0.067 0.000 1.115 111 I CA 1.505 62.742 61.300 -0.105 0.000 1.392 111 I CB 0.019 37.764 38.000 -0.425 0.000 1.065 111 I HN 0.406 nan 8.210 nan 0.000 0.418 112 L N 0.794 121.911 121.223 -0.177 0.000 2.179 112 L HA -0.108 4.082 4.340 -0.249 0.000 0.208 112 L C 2.232 179.070 176.870 -0.053 0.000 1.096 112 L CA 1.672 56.405 54.840 -0.177 0.000 0.779 112 L CB -0.760 41.089 42.059 -0.351 0.000 0.922 112 L HN 0.034 nan 8.230 nan 0.000 0.443 113 K N 0.133 120.493 120.400 -0.067 0.000 2.097 113 K HA -0.034 4.136 4.320 -0.249 0.000 0.206 113 K C 1.998 178.648 176.600 0.083 0.000 1.049 113 K CA 1.621 57.898 56.287 -0.016 0.000 0.933 113 K CB -1.039 31.451 32.500 -0.017 0.000 0.717 113 K HN 0.370 nan 8.250 nan 0.000 0.442 114 G N -0.535 108.341 108.800 0.126 0.000 2.422 114 G HA2 -0.266 3.545 3.960 -0.249 0.000 0.218 114 G HA3 -0.266 3.545 3.960 -0.249 0.000 0.218 114 G C 1.493 176.620 174.900 0.380 0.000 1.146 114 G CA 0.705 45.928 45.100 0.206 0.000 0.769 114 G HN 0.546 nan 8.290 nan 0.000 0.547 115 W N 0.929 122.331 121.300 0.169 0.000 2.355 115 W HA -0.046 4.475 4.660 -0.232 0.000 0.309 115 W C 2.690 179.271 176.519 0.104 0.000 1.206 115 W CA 1.634 59.014 57.345 0.058 0.000 1.284 115 W CB -0.042 29.221 29.460 -0.328 0.000 1.145 115 W HN 0.167 nan 8.180 nan 0.000 0.502 116 M N 0.328 120.214 119.600 0.478 0.000 2.086 116 M HA -0.240 4.091 4.480 -0.249 0.000 0.261 116 M C 1.635 178.020 176.300 0.141 0.000 1.067 116 M CA 2.070 57.559 55.300 0.316 0.000 1.116 116 M CB -0.680 32.030 32.600 0.182 0.000 1.348 116 M HN -0.125 nan 8.290 nan 0.000 0.407 117 D N -0.060 120.413 120.400 0.121 0.000 2.117 117 D HA -0.117 4.373 4.640 -0.249 0.000 0.197 117 D C 2.075 178.465 176.300 0.150 0.000 0.987 117 D CA 1.320 55.376 54.000 0.094 0.000 0.829 117 D CB -0.185 40.636 40.800 0.035 0.000 0.961 117 D HN 0.376 nan 8.370 nan 0.000 0.460 118 R N -0.147 120.438 120.500 0.142 0.000 2.156 118 R HA 0.106 4.297 4.340 -0.249 0.000 0.207 118 R C 2.286 178.605 176.300 0.032 0.000 1.040 118 R CA 0.213 56.413 56.100 0.168 0.000 1.013 118 R CB 0.139 30.538 30.300 0.165 0.000 0.931 118 R HN 0.043 nan 8.270 nan 0.000 0.465 119 V N 1.503 121.324 119.914 -0.155 0.000 2.446 119 V HA -0.044 3.927 4.120 -0.249 0.000 0.244 119 V C 1.312 177.305 176.094 -0.169 0.000 1.039 119 V CA 1.041 63.116 62.300 -0.375 0.000 1.045 119 V CB -0.158 31.033 31.823 -1.054 0.000 0.681 119 V HN 0.212 nan 8.190 nan 0.000 0.459 120 L N 2.538 123.760 121.223 -0.002 0.000 2.480 120 L HA 0.190 4.381 4.340 -0.249 0.000 0.243 120 L C 0.536 177.561 176.870 0.259 0.000 1.315 120 L CA -0.527 54.453 54.840 0.233 0.000 1.231 120 L CB -0.676 41.545 42.059 0.270 0.000 1.444 120 L HN 0.492 nan 8.230 nan 0.000 0.409 121 C N -0.847 118.537 119.300 0.139 0.000 2.422 121 C HA 0.351 4.662 4.460 -0.249 0.000 0.364 121 C C 0.647 175.474 174.990 -0.272 0.000 1.251 121 C CA -0.975 58.066 59.018 0.038 0.000 2.441 121 C CB 0.941 28.661 27.740 -0.033 0.000 2.393 121 C HN 0.717 nan 8.230 nan 0.000 0.606 122 Q N 0.774 120.284 119.800 -0.483 0.000 2.330 122 Q HA 0.417 4.607 4.340 -0.249 0.000 0.279 122 Q C 1.313 176.849 176.000 -0.773 0.000 1.024 122 Q CA 1.496 56.579 55.803 -1.199 0.000 0.900 122 Q CB 0.300 28.453 28.738 -0.976 0.000 1.221 122 Q HN 1.577 nan 8.270 nan 0.000 0.396 123 G N 3.251 111.585 108.800 -0.777 0.000 2.345 123 G HA2 -0.340 3.470 3.960 -0.249 0.000 0.218 123 G HA3 -0.340 3.470 3.960 -0.249 0.000 0.218 123 G C 0.223 174.755 174.900 -0.613 0.000 1.058 123 G CA 0.305 45.174 45.100 -0.385 0.000 0.632 123 G HN 0.672 nan 8.290 nan 0.000 0.508 124 F N 1.974 121.314 119.950 -1.016 0.000 2.222 124 F HA 0.642 5.019 4.527 -0.250 0.000 0.285 124 F C 2.467 178.030 175.800 -0.395 0.000 1.068 124 F CA 2.153 59.643 58.000 -0.851 0.000 1.265 124 F CB -0.241 38.251 39.000 -0.847 0.000 1.087 124 F HN 0.349 nan 8.300 nan 0.000 0.511 125 A N -0.782 121.766 122.820 -0.453 0.000 2.115 125 A HA 0.333 4.504 4.320 -0.249 0.000 0.211 125 A C -0.195 177.334 177.584 -0.092 0.000 1.169 125 A CA 0.705 52.563 52.037 -0.297 0.000 0.787 125 A CB -0.643 18.426 19.000 0.115 0.000 0.858 125 A HN 0.517 nan 8.150 nan 0.000 0.474 126 F N -4.025 115.817 119.950 -0.179 0.000 2.817 126 F HA 0.785 5.162 4.527 -0.250 0.000 0.317 126 F C -1.487 174.230 175.800 -0.138 0.000 1.168 126 F CA -1.206 56.705 58.000 -0.148 0.000 0.911 126 F CB 0.618 39.584 39.000 -0.056 0.000 1.337 126 F HN -0.089 nan 8.300 nan 0.000 0.464 127 D N -0.183 120.189 120.400 -0.047 0.000 2.893 127 D HA 0.421 4.911 4.640 -0.249 0.000 0.346 127 D C -1.772 174.613 176.300 0.142 0.000 1.402 127 D CA -0.355 53.581 54.000 -0.108 0.000 0.815 127 D CB 2.147 42.834 40.800 -0.189 0.000 1.403 127 D HN 0.625 nan 8.370 nan 0.000 0.484 128 I N 2.265 122.894 120.570 0.098 0.000 2.321 128 I HA 0.314 4.334 4.170 -0.249 0.000 0.291 128 I C -1.303 174.876 176.117 0.103 0.000 0.998 128 I CA -1.076 60.323 61.300 0.165 0.000 1.227 128 I CB 1.483 39.552 38.000 0.116 0.000 1.368 128 I HN 0.150 nan 8.210 nan 0.000 0.466 129 P HA 0.195 nan 4.420 nan 0.000 0.263 129 P C 0.444 177.753 177.300 0.015 0.000 1.448 129 P CA -0.044 63.132 63.100 0.128 0.000 0.983 129 P CB 0.541 32.257 31.700 0.026 0.000 1.481 130 G N 1.497 110.322 108.800 0.042 0.000 2.741 130 G HA2 0.425 4.235 3.960 -0.249 0.000 0.301 130 G HA3 0.425 4.235 3.960 -0.249 0.000 0.301 130 G C -0.598 174.287 174.900 -0.025 0.000 0.834 130 G CA -0.261 44.803 45.100 -0.060 0.000 1.683 130 G HN 0.303 nan 8.290 nan 0.000 0.506 131 F N 1.133 120.898 119.950 -0.309 0.000 2.668 131 F HA 0.704 5.081 4.527 -0.250 0.000 0.309 131 F C -0.035 175.475 175.800 -0.482 0.000 1.117 131 F CA -2.079 55.515 58.000 -0.676 0.000 0.951 131 F CB 0.840 39.131 39.000 -1.182 0.000 1.323 131 F HN 0.351 nan 8.300 nan 0.000 0.451 132 Y N -0.148 119.918 120.300 -0.389 0.000 2.887 132 Y HA -0.364 4.036 4.550 -0.250 0.000 0.467 132 Y C 1.847 177.687 175.900 -0.099 0.000 1.191 132 Y CA 1.408 59.306 58.100 -0.336 0.000 2.539 132 Y CB -1.782 36.429 38.460 -0.415 0.000 1.225 132 Y HN 0.770 nan 8.280 nan 0.000 0.630 133 D N -0.120 120.391 120.400 0.184 0.000 2.203 133 D HA -0.107 4.384 4.640 -0.249 0.000 0.199 133 D C 1.758 178.045 176.300 -0.021 0.000 0.997 133 D CA 2.000 56.078 54.000 0.129 0.000 0.863 133 D CB -0.522 40.331 40.800 0.089 0.000 0.928 133 D HN 0.419 nan 8.370 nan 0.000 0.458 134 S N -0.764 114.854 115.700 -0.138 0.000 2.582 134 S HA 0.324 4.645 4.470 -0.249 0.000 0.234 134 S C 1.083 175.582 174.600 -0.168 0.000 0.961 134 S CA -0.284 57.820 58.200 -0.161 0.000 0.953 134 S CB 0.226 63.299 63.200 -0.212 0.000 0.800 134 S HN 0.156 nan 8.310 nan 0.000 0.471 135 G N 1.313 110.016 108.800 -0.162 0.000 2.562 135 G HA2 0.257 4.067 3.960 -0.249 0.000 0.233 135 G HA3 0.257 4.067 3.960 -0.249 0.000 0.233 135 G C 0.737 175.533 174.900 -0.173 0.000 1.266 135 G CA -0.490 44.510 45.100 -0.167 0.000 0.852 135 G HN 0.448 nan 8.290 nan 0.000 0.581 136 L N 0.762 121.869 121.223 -0.193 0.000 2.353 136 L HA -0.008 4.183 4.340 -0.249 0.000 0.220 136 L C 1.844 178.525 176.870 -0.316 0.000 1.133 136 L CA 0.675 55.368 54.840 -0.245 0.000 0.798 136 L CB -0.286 41.595 42.059 -0.297 0.000 0.922 136 L HN 0.431 nan 8.230 nan 0.000 0.445 137 L N 0.328 121.319 121.223 -0.387 0.000 2.848 137 L HA 0.116 4.307 4.340 -0.249 0.000 0.240 137 L C 0.779 177.410 176.870 -0.398 0.000 1.232 137 L CA -0.384 54.155 54.840 -0.502 0.000 1.031 137 L CB -0.384 41.155 42.059 -0.867 0.000 1.338 137 L HN 0.340 nan 8.230 nan 0.000 0.509 138 Q N -0.096 119.561 119.800 -0.237 0.000 2.395 138 Q HA 0.315 4.506 4.340 -0.249 0.000 0.271 138 Q C 1.032 176.977 176.000 -0.092 0.000 1.026 138 Q CA 0.470 56.193 55.803 -0.134 0.000 0.900 138 Q CB 0.492 29.176 28.738 -0.091 0.000 1.266 138 Q HN 0.274 nan 8.270 nan 0.000 0.430 139 G N 1.111 109.892 108.800 -0.032 0.000 2.213 139 G HA2 -0.250 3.561 3.960 -0.249 0.000 0.236 139 G HA3 -0.250 3.561 3.960 -0.249 0.000 0.236 139 G C -0.181 174.749 174.900 0.050 0.000 0.991 139 G CA 0.162 45.264 45.100 0.004 0.000 0.629 139 G HN 0.529 nan 8.290 nan 0.000 0.517 140 K N 0.051 120.484 120.400 0.054 0.000 2.118 140 K HA 0.761 4.931 4.320 -0.249 0.000 0.254 140 K C 0.050 176.854 176.600 0.341 0.000 0.961 140 K CA -0.713 55.688 56.287 0.189 0.000 0.876 140 K CB 1.673 34.277 32.500 0.173 0.000 1.077 140 K HN 0.160 nan 8.250 nan 0.000 0.440 141 L N 1.301 122.730 121.223 0.342 0.000 2.344 141 L HA 0.686 4.876 4.340 -0.249 0.000 0.272 141 L C -0.352 176.637 176.870 0.197 0.000 1.035 141 L CA -0.787 54.205 54.840 0.253 0.000 0.807 141 L CB 1.779 43.920 42.059 0.137 0.000 1.237 141 L HN 0.710 nan 8.230 nan 0.000 0.442 142 A N 3.122 125.961 122.820 0.031 0.000 2.475 142 A HA 0.873 5.043 4.320 -0.249 0.000 0.301 142 A C -1.531 176.025 177.584 -0.047 0.000 1.059 142 A CA -0.477 51.456 52.037 -0.173 0.000 0.710 142 A CB 2.014 20.631 19.000 -0.639 0.000 1.288 142 A HN 0.682 nan 8.150 nan 0.000 0.408 143 L N 2.033 123.270 121.223 0.024 0.000 2.493 143 L HA 0.608 4.798 4.340 -0.249 0.000 0.265 143 L C -1.900 175.064 176.870 0.155 0.000 0.954 143 L CA -0.723 54.153 54.840 0.061 0.000 0.844 143 L CB 1.587 43.677 42.059 0.052 0.000 1.302 143 L HN 0.713 nan 8.230 nan 0.000 0.405 144 L N 3.770 125.063 121.223 0.116 0.000 2.264 144 L HA 0.416 4.607 4.340 -0.249 0.000 0.289 144 L C 0.177 176.983 176.870 -0.106 0.000 1.044 144 L CA -0.173 54.751 54.840 0.140 0.000 0.807 144 L CB 1.584 43.751 42.059 0.179 0.000 1.192 144 L HN 0.587 nan 8.230 nan 0.000 0.425 145 S N 3.637 119.188 115.700 -0.249 0.000 2.532 145 S HA 0.587 4.908 4.470 -0.249 0.000 0.318 145 S C -0.502 173.675 174.600 -0.705 0.000 1.083 145 S CA -0.581 57.287 58.200 -0.553 0.000 1.131 145 S CB 0.478 63.232 63.200 -0.744 0.000 0.973 145 S HN 0.301 nan 8.310 nan 0.000 0.468 146 V N 4.305 123.792 119.914 -0.711 0.000 2.667 146 V HA 0.715 4.686 4.120 -0.249 0.000 0.308 146 V C 0.435 176.202 176.094 -0.545 0.000 1.048 146 V CA -0.867 60.929 62.300 -0.840 0.000 0.928 146 V CB 1.873 33.286 31.823 -0.682 0.000 1.004 146 V HN 0.885 nan 8.190 nan 0.000 0.444 147 T N -0.338 113.966 114.554 -0.417 0.000 2.856 147 T HA 0.781 4.982 4.350 -0.249 0.000 0.283 147 T C -0.245 174.335 174.700 -0.200 0.000 1.008 147 T CA -0.419 61.548 62.100 -0.223 0.000 0.997 147 T CB 1.797 70.658 68.868 -0.012 0.000 0.992 147 T HN 0.956 nan 8.240 nan 0.000 0.454 148 T N -1.131 113.320 114.554 -0.171 0.000 2.926 148 T HA 0.707 4.907 4.350 -0.249 0.000 0.289 148 T C 1.208 175.926 174.700 0.031 0.000 1.054 148 T CA -0.305 61.748 62.100 -0.078 0.000 1.015 148 T CB 1.497 70.331 68.868 -0.057 0.000 1.167 148 T HN 0.777 nan 8.240 nan 0.000 0.526 149 G N -0.291 108.557 108.800 0.081 0.000 2.510 149 G HA2 0.442 4.253 3.960 -0.249 0.000 0.212 149 G HA3 0.442 4.253 3.960 -0.249 0.000 0.212 149 G C 0.754 175.730 174.900 0.127 0.000 1.151 149 G CA 0.019 45.159 45.100 0.067 0.000 0.817 149 G HN 1.084 nan 8.290 nan 0.000 0.534 150 G N 0.598 109.548 108.800 0.251 0.000 2.467 150 G HA2 0.427 4.237 3.960 -0.249 0.000 0.257 150 G HA3 0.427 4.237 3.960 -0.249 0.000 0.257 150 G C 0.456 175.567 174.900 0.353 0.000 1.227 150 G CA 0.440 45.695 45.100 0.259 0.000 0.835 150 G HN 0.402 nan 8.290 nan 0.000 0.556 151 T N -1.093 113.563 114.554 0.170 0.000 2.828 151 T HA 0.436 4.637 4.350 -0.249 0.000 0.290 151 T C 1.789 176.481 174.700 -0.013 0.000 1.019 151 T CA 0.270 62.433 62.100 0.105 0.000 1.031 151 T CB 1.429 70.294 68.868 -0.005 0.000 1.001 151 T HN 0.868 nan 8.240 nan 0.000 0.531 152 A N 0.686 123.252 122.820 -0.425 0.000 1.917 152 A HA -0.123 4.048 4.320 -0.249 0.000 0.219 152 A C 2.269 179.600 177.584 -0.421 0.000 1.182 152 A CA 2.042 53.454 52.037 -1.042 0.000 0.633 152 A CB -1.219 17.135 19.000 -1.076 0.000 0.819 152 A HN 0.958 nan 8.150 nan 0.000 0.448 153 E N -0.564 119.490 120.200 -0.244 0.000 2.110 153 E HA -0.137 4.064 4.350 -0.249 0.000 0.193 153 E C 2.010 178.538 176.600 -0.120 0.000 0.988 153 E CA 1.438 57.746 56.400 -0.153 0.000 0.804 153 E CB -0.299 29.336 29.700 -0.108 0.000 0.745 153 E HN 0.680 nan 8.360 nan 0.000 0.458 154 M N -1.062 118.463 119.600 -0.126 0.000 2.279 154 M HA -0.136 4.195 4.480 -0.249 0.000 0.264 154 M C 0.485 176.627 176.300 -0.264 0.000 1.062 154 M CA 0.990 56.180 55.300 -0.182 0.000 1.099 154 M CB 0.063 32.526 32.600 -0.229 0.000 1.394 154 M HN 0.082 nan 8.290 nan 0.000 0.426 155 Y N 0.883 121.167 120.300 -0.026 0.000 2.881 155 Y HA 0.129 4.532 4.550 -0.246 0.000 0.369 155 Y C 0.956 176.803 175.900 -0.088 0.000 1.066 155 Y CA -0.439 57.664 58.100 0.006 0.000 1.616 155 Y CB -0.753 37.795 38.460 0.148 0.000 1.436 155 Y HN 0.083 nan 8.280 nan 0.000 0.505 156 T N -4.251 110.291 114.554 -0.019 0.000 2.950 156 T HA 0.285 4.486 4.350 -0.249 0.000 0.288 156 T C 1.242 175.916 174.700 -0.044 0.000 1.035 156 T CA -1.052 61.011 62.100 -0.062 0.000 1.028 156 T CB 1.793 70.617 68.868 -0.073 0.000 1.109 156 T HN -0.085 nan 8.240 nan 0.000 0.514 157 K N 0.866 121.229 120.400 -0.062 0.000 2.089 157 K HA -0.128 4.042 4.320 -0.249 0.000 0.210 157 K C 2.118 178.751 176.600 0.055 0.000 1.048 157 K CA 2.216 58.503 56.287 0.001 0.000 0.926 157 K CB -0.933 31.568 32.500 0.001 0.000 0.714 157 K HN 0.923 nan 8.250 nan 0.000 0.448 158 T N -2.293 112.273 114.554 0.020 0.000 3.105 158 T HA 0.220 4.421 4.350 -0.249 0.000 0.253 158 T C 0.883 175.591 174.700 0.014 0.000 1.047 158 T CA -0.172 61.943 62.100 0.024 0.000 0.944 158 T CB 0.406 69.278 68.868 0.008 0.000 1.016 158 T HN 0.101 nan 8.240 nan 0.000 0.544 159 G N 1.204 110.007 108.800 0.004 0.000 2.562 159 G HA2 0.417 4.227 3.960 -0.249 0.000 0.275 159 G HA3 0.417 4.227 3.960 -0.249 0.000 0.275 159 G C 1.220 176.125 174.900 0.009 0.000 1.196 159 G CA -0.178 44.911 45.100 -0.018 0.000 0.908 159 G HN 0.344 nan 8.290 nan 0.000 0.524 160 V N -1.139 118.770 119.914 -0.008 0.000 2.407 160 V HA -0.156 3.815 4.120 -0.249 0.000 0.248 160 V C 1.957 178.102 176.094 0.084 0.000 1.055 160 V CA 1.870 64.186 62.300 0.028 0.000 1.049 160 V CB -0.583 31.247 31.823 0.013 0.000 0.662 160 V HN 0.513 nan 8.190 nan 0.000 0.455 161 N N 1.264 119.981 118.700 0.028 0.000 2.463 161 N HA 0.278 4.869 4.740 -0.249 0.000 0.181 161 N C 1.137 176.845 175.510 0.331 0.000 1.078 161 N CA 1.094 54.257 53.050 0.190 0.000 0.902 161 N CB 0.344 38.639 38.487 -0.319 0.000 0.970 161 N HN 0.896 nan 8.380 nan 0.000 0.451 162 G N 0.957 109.885 108.800 0.214 0.000 2.760 162 G HA2 -0.257 3.553 3.960 -0.249 0.000 0.246 162 G HA3 -0.257 3.553 3.960 -0.249 0.000 0.246 162 G C -0.943 174.031 174.900 0.122 0.000 1.359 162 G CA -0.443 44.838 45.100 0.301 0.000 0.861 162 G HN 0.326 nan 8.290 nan 0.000 0.541 163 D N -0.569 119.649 120.400 -0.303 0.000 2.382 163 D HA 0.527 5.018 4.640 -0.249 0.000 0.245 163 D C 1.758 177.850 176.300 -0.347 0.000 1.120 163 D CA 0.731 54.430 54.000 -0.501 0.000 0.890 163 D CB 0.799 41.017 40.800 -0.971 0.000 1.201 163 D HN 0.393 nan 8.370 nan 0.000 0.433 164 S N 2.338 117.897 115.700 -0.236 0.000 2.383 164 S HA -0.185 4.136 4.470 -0.249 0.000 0.229 164 S C 1.756 175.865 174.600 -0.818 0.000 1.030 164 S CA 0.934 58.781 58.200 -0.588 0.000 1.002 164 S CB -0.110 62.854 63.200 -0.394 0.000 0.829 164 S HN 0.511 nan 8.310 nan 0.000 0.467 165 R N -0.193 120.017 120.500 -0.483 0.000 2.200 165 R HA -0.105 4.086 4.340 -0.249 0.000 0.234 165 R C 1.781 178.140 176.300 0.098 0.000 1.127 165 R CA 1.141 57.086 56.100 -0.258 0.000 0.989 165 R CB -0.415 29.616 30.300 -0.447 0.000 0.869 165 R HN 0.435 nan 8.270 nan 0.000 0.459 166 Y N 0.453 120.784 120.300 0.050 0.000 2.145 166 Y HA -0.211 4.190 4.550 -0.248 0.000 0.286 166 Y C 2.094 178.239 175.900 0.408 0.000 1.145 166 Y CA 0.724 59.027 58.100 0.339 0.000 1.148 166 Y CB -0.975 37.692 38.460 0.346 0.000 0.981 166 Y HN 0.111 nan 8.280 nan 0.000 0.507 167 F N -1.587 118.663 119.950 0.500 0.000 2.558 167 F HA 0.122 4.500 4.527 -0.249 0.000 0.298 167 F C 1.550 177.583 175.800 0.388 0.000 1.119 167 F CA 0.352 58.610 58.000 0.431 0.000 1.451 167 F CB -1.447 37.692 39.000 0.233 0.000 1.091 167 F HN -0.078 nan 8.300 nan 0.000 0.563 168 L N -0.430 120.936 121.223 0.238 0.000 2.217 168 L HA -0.137 4.054 4.340 -0.249 0.000 0.211 168 L C 2.585 179.760 176.870 0.508 0.000 1.107 168 L CA 0.778 55.847 54.840 0.381 0.000 0.783 168 L CB -0.767 41.440 42.059 0.247 0.000 0.919 168 L HN 0.510 nan 8.230 nan 0.000 0.442 169 W N 2.834 124.319 121.300 0.308 0.000 2.301 169 W HA -0.229 4.281 4.660 -0.250 0.000 0.325 169 W C -0.742 175.870 176.519 0.156 0.000 1.250 169 W CA 1.937 59.307 57.345 0.041 0.000 1.261 169 W CB -1.438 28.134 29.460 0.188 0.000 1.157 169 W HN 0.112 nan 8.180 nan 0.000 0.473 170 P HA -0.184 nan 4.420 nan 0.000 0.216 170 P C 1.847 179.148 177.300 0.002 0.000 1.150 170 P CA 2.090 65.235 63.100 0.076 0.000 0.837 170 P CB -0.351 31.469 31.700 0.201 0.000 0.786 171 L N -1.277 120.000 121.223 0.089 0.000 2.034 171 L HA -0.106 4.085 4.340 -0.249 0.000 0.203 171 L C 2.685 179.557 176.870 0.004 0.000 1.074 171 L CA 1.393 56.244 54.840 0.017 0.000 0.748 171 L CB -1.089 41.013 42.059 0.072 0.000 0.905 171 L HN -0.078 nan 8.230 nan 0.000 0.439 172 Q N -0.902 118.956 119.800 0.098 0.000 2.016 172 Q HA -0.245 3.946 4.340 -0.249 0.000 0.200 172 Q C 2.140 178.198 176.000 0.096 0.000 0.978 172 Q CA 2.043 57.915 55.803 0.115 0.000 0.833 172 Q CB -0.115 28.773 28.738 0.250 0.000 0.895 172 Q HN 0.497 nan 8.270 nan 0.000 0.427 173 H N -0.756 118.216 119.070 -0.163 0.000 2.344 173 H HA 0.078 4.484 4.556 -0.250 0.000 0.307 173 H C 1.955 177.163 175.328 -0.199 0.000 1.057 173 H CA 1.469 57.349 56.048 -0.280 0.000 1.373 173 H CB -0.302 28.819 29.762 -1.068 0.000 1.421 173 H HN 0.235 nan 8.280 nan 0.000 0.532 174 G N -1.334 107.235 108.800 -0.384 0.000 2.470 174 G HA2 -0.170 3.641 3.960 -0.249 0.000 0.220 174 G HA3 -0.170 3.641 3.960 -0.249 0.000 0.220 174 G C 1.155 175.886 174.900 -0.283 0.000 1.121 174 G CA 1.409 46.314 45.100 -0.326 0.000 0.766 174 G HN 0.494 nan 8.290 nan 0.000 0.553 175 T N -0.023 114.441 114.554 -0.149 0.000 3.238 175 T HA 0.193 4.394 4.350 -0.249 0.000 0.242 175 T C 2.347 177.110 174.700 0.106 0.000 0.980 175 T CA -0.036 62.020 62.100 -0.074 0.000 1.235 175 T CB -0.190 68.625 68.868 -0.088 0.000 1.069 175 T HN 0.053 nan 8.240 nan 0.000 0.407 176 L N 0.707 122.000 121.223 0.117 0.000 1.994 176 L HA -0.076 4.114 4.340 -0.249 0.000 0.208 176 L C 2.631 179.755 176.870 0.423 0.000 1.071 176 L CA 1.832 56.851 54.840 0.298 0.000 0.745 176 L CB -0.733 41.370 42.059 0.074 0.000 0.892 176 L HN 0.460 nan 8.230 nan 0.000 0.431 177 H N -0.670 118.493 119.070 0.156 0.000 2.387 177 H HA -0.247 4.160 4.556 -0.249 0.000 0.299 177 H C 2.253 177.642 175.328 0.101 0.000 1.090 177 H CA 1.425 57.564 56.048 0.153 0.000 1.332 177 H CB 0.108 29.948 29.762 0.130 0.000 1.386 177 H HN 0.245 nan 8.280 nan 0.000 0.516 178 F N 0.668 120.521 119.950 -0.161 0.000 2.202 178 F HA -0.214 4.164 4.527 -0.249 0.000 0.301 178 F C 1.966 177.621 175.800 -0.242 0.000 1.082 178 F CA 1.237 58.877 58.000 -0.600 0.000 1.313 178 F CB -0.283 38.298 39.000 -0.699 0.000 1.024 178 F HN 0.218 nan 8.300 nan 0.000 0.495 179 C N 0.748 120.136 119.300 0.147 0.000 2.613 179 C HA 0.408 4.719 4.460 -0.249 0.000 0.273 179 C C 1.874 176.800 174.990 -0.106 0.000 1.304 179 C CA 0.656 59.719 59.018 0.074 0.000 1.702 179 C CB -1.217 26.633 27.740 0.183 0.000 1.792 179 C HN 0.877 nan 8.230 nan 0.000 0.588 180 G N 0.008 108.799 108.800 -0.015 0.000 2.175 180 G HA2 -0.241 3.570 3.960 -0.249 0.000 0.244 180 G HA3 -0.241 3.570 3.960 -0.249 0.000 0.244 180 G C -0.015 174.878 174.900 -0.011 0.000 0.982 180 G CA -0.448 44.633 45.100 -0.032 0.000 0.641 180 G HN 0.397 nan 8.290 nan 0.000 0.527 181 F N 1.511 121.510 119.950 0.082 0.000 2.518 181 F HA 0.466 4.848 4.527 -0.243 0.000 0.359 181 F C 1.126 176.927 175.800 0.002 0.000 1.118 181 F CA -0.036 58.003 58.000 0.064 0.000 1.287 181 F CB 0.746 39.809 39.000 0.106 0.000 1.132 181 F HN -0.210 nan 8.300 nan 0.000 0.587 182 K N 2.881 123.413 120.400 0.221 0.000 2.227 182 K HA 0.358 4.529 4.320 -0.249 0.000 0.280 182 K C -0.851 175.786 176.600 0.062 0.000 1.041 182 K CA -0.418 55.904 56.287 0.058 0.000 0.905 182 K CB 1.399 33.927 32.500 0.048 0.000 1.068 182 K HN 0.279 nan 8.250 nan 0.000 0.470 183 V N 5.554 125.444 119.914 -0.040 0.000 2.383 183 V HA 0.265 4.236 4.120 -0.249 0.000 0.275 183 V C 0.634 176.661 176.094 -0.111 0.000 1.036 183 V CA -0.747 61.513 62.300 -0.067 0.000 0.889 183 V CB 0.762 32.520 31.823 -0.108 0.000 0.985 183 V HN 0.536 nan 8.190 nan 0.000 0.459 184 L N 3.716 124.896 121.223 -0.072 0.000 2.439 184 L HA 0.565 4.756 4.340 -0.249 0.000 0.261 184 L C 1.036 177.859 176.870 -0.078 0.000 1.153 184 L CA -0.393 54.405 54.840 -0.071 0.000 0.808 184 L CB 0.775 42.803 42.059 -0.052 0.000 1.126 184 L HN 0.741 nan 8.230 nan 0.000 0.460 185 A N 3.631 126.420 122.820 -0.052 0.000 2.540 185 A HA 0.246 4.417 4.320 -0.249 0.000 0.239 185 A C -2.076 175.516 177.584 0.013 0.000 1.061 185 A CA -0.809 51.224 52.037 -0.006 0.000 0.758 185 A CB -0.778 18.259 19.000 0.060 0.000 0.991 185 A HN 0.457 nan 8.150 nan 0.000 0.502 186 P HA 0.116 nan 4.420 nan 0.000 0.269 186 P C -0.765 176.506 177.300 -0.048 0.000 1.215 186 P CA -0.051 63.042 63.100 -0.012 0.000 0.780 186 P CB 0.618 32.321 31.700 0.005 0.000 0.898 187 Q N 2.000 121.711 119.800 -0.148 0.000 2.347 187 Q HA 0.465 4.656 4.340 -0.249 0.000 0.262 187 Q C -1.041 174.757 176.000 -0.336 0.000 0.980 187 Q CA -0.182 55.486 55.803 -0.226 0.000 0.867 187 Q CB 0.029 28.491 28.738 -0.461 0.000 1.242 187 Q HN 0.345 nan 8.270 nan 0.000 0.453 188 I N 2.839 123.226 120.570 -0.306 0.000 2.382 188 I HA 0.325 4.346 4.170 -0.249 0.000 0.285 188 I C -0.494 175.320 176.117 -0.505 0.000 1.007 188 I CA -0.696 60.297 61.300 -0.510 0.000 1.142 188 I CB 1.957 39.533 38.000 -0.708 0.000 1.289 188 I HN 0.474 nan 8.210 nan 0.000 0.453 189 S N 6.502 121.953 115.700 -0.416 0.000 2.466 189 S HA 0.428 4.749 4.470 -0.249 0.000 0.313 189 S C -0.243 174.218 174.600 -0.232 0.000 1.078 189 S CA -0.517 57.578 58.200 -0.175 0.000 1.115 189 S CB -0.215 63.042 63.200 0.095 0.000 1.006 189 S HN 0.249 nan 8.310 nan 0.000 0.487 190 F N 2.195 122.115 119.950 -0.050 0.000 2.538 190 F HA 0.289 4.673 4.527 -0.238 0.000 0.371 190 F C 1.292 177.050 175.800 -0.071 0.000 1.087 190 F CA -0.299 57.676 58.000 -0.041 0.000 1.250 190 F CB 0.078 39.076 39.000 -0.003 0.000 1.110 190 F HN 0.734 nan 8.300 nan 0.000 0.570 191 A N 4.639 127.534 122.820 0.125 0.000 2.103 191 A HA -0.200 3.971 4.320 -0.249 0.000 0.269 191 A C -1.464 176.057 177.584 -0.106 0.000 1.346 191 A CA 0.287 52.339 52.037 0.025 0.000 0.755 191 A CB -1.332 17.710 19.000 0.069 0.000 1.146 191 A HN 0.614 nan 8.150 nan 0.000 0.330 192 P HA -0.122 nan 4.420 nan 0.000 0.223 192 P C 1.035 178.141 177.300 -0.323 0.000 1.151 192 P CA 1.284 64.071 63.100 -0.523 0.000 0.787 192 P CB 0.173 31.168 31.700 -1.175 0.000 0.788 193 E N -0.257 119.836 120.200 -0.177 0.000 2.150 193 E HA -0.072 4.129 4.350 -0.249 0.000 0.193 193 E C 2.122 178.675 176.600 -0.077 0.000 0.985 193 E CA 0.752 57.093 56.400 -0.098 0.000 0.814 193 E CB -0.324 29.347 29.700 -0.048 0.000 0.752 193 E HN 0.310 nan 8.360 nan 0.000 0.466 194 I N 1.075 121.602 120.570 -0.073 0.000 2.339 194 I HA -0.048 3.973 4.170 -0.249 0.000 0.245 194 I C 1.367 177.449 176.117 -0.058 0.000 1.096 194 I CA -0.179 61.091 61.300 -0.049 0.000 1.408 194 I CB -0.201 37.781 38.000 -0.030 0.000 1.092 194 I HN -0.021 nan 8.210 nan 0.000 0.423 195 A N 1.166 123.936 122.820 -0.083 0.000 2.567 195 A HA 0.106 4.277 4.320 -0.249 0.000 0.236 195 A C 0.732 178.276 177.584 -0.066 0.000 1.088 195 A CA 0.383 52.373 52.037 -0.078 0.000 0.776 195 A CB -0.106 18.824 19.000 -0.117 0.000 1.033 195 A HN 0.454 nan 8.150 nan 0.000 0.513 196 S N -0.302 115.372 115.700 -0.043 0.000 2.669 196 S HA 0.314 4.635 4.470 -0.249 0.000 0.270 196 S C 0.812 175.399 174.600 -0.022 0.000 1.225 196 S CA -0.235 57.949 58.200 -0.027 0.000 0.991 196 S CB 0.935 64.126 63.200 -0.015 0.000 0.987 196 S HN 0.666 nan 8.310 nan 0.000 0.552 197 E N 1.004 121.199 120.200 -0.008 0.000 2.097 197 E HA -0.184 4.017 4.350 -0.249 0.000 0.196 197 E C 1.812 178.424 176.600 0.019 0.000 1.000 197 E CA 1.709 58.114 56.400 0.008 0.000 0.804 197 E CB -0.398 29.310 29.700 0.013 0.000 0.740 197 E HN 0.744 nan 8.360 nan 0.000 0.454 198 E N 0.719 120.928 120.200 0.013 0.000 2.031 198 E HA -0.157 4.043 4.350 -0.249 0.000 0.193 198 E C 2.025 178.640 176.600 0.025 0.000 0.994 198 E CA 1.234 57.646 56.400 0.020 0.000 0.800 198 E CB -0.192 29.515 29.700 0.013 0.000 0.752 198 E HN 0.361 nan 8.360 nan 0.000 0.447 199 E N 0.166 120.372 120.200 0.011 0.000 2.110 199 E HA -0.192 4.008 4.350 -0.249 0.000 0.193 199 E C 2.208 178.820 176.600 0.021 0.000 0.988 199 E CA 0.809 57.216 56.400 0.010 0.000 0.804 199 E CB -0.084 29.609 29.700 -0.012 0.000 0.745 199 E HN 0.058 nan 8.360 nan 0.000 0.458 200 R N 0.961 121.464 120.500 0.006 0.000 2.062 200 R HA -0.079 4.112 4.340 -0.249 0.000 0.231 200 R C 2.109 178.522 176.300 0.188 0.000 1.136 200 R CA 1.159 57.284 56.100 0.042 0.000 0.948 200 R CB 0.154 30.459 30.300 0.007 0.000 0.845 200 R HN -0.109 nan 8.270 nan 0.000 0.430 201 K N -0.527 119.946 120.400 0.122 0.000 2.280 201 K HA -0.044 4.127 4.320 -0.249 0.000 0.202 201 K C 1.865 178.527 176.600 0.104 0.000 1.047 201 K CA 1.382 57.736 56.287 0.111 0.000 0.942 201 K CB -0.421 32.119 32.500 0.067 0.000 0.739 201 K HN 0.396 nan 8.250 nan 0.000 0.457 202 G N 0.479 109.336 108.800 0.095 0.000 2.408 202 G HA2 -0.163 3.648 3.960 -0.249 0.000 0.215 202 G HA3 -0.163 3.648 3.960 -0.249 0.000 0.215 202 G C 1.580 176.549 174.900 0.116 0.000 1.156 202 G CA 0.154 45.305 45.100 0.085 0.000 0.793 202 G HN 0.169 nan 8.290 nan 0.000 0.535 203 M N 0.172 119.869 119.600 0.162 0.000 2.254 203 M HA 0.018 4.348 4.480 -0.249 0.000 0.265 203 M C 2.572 179.002 176.300 0.216 0.000 1.066 203 M CA 0.634 56.057 55.300 0.205 0.000 1.123 203 M CB -0.030 32.743 32.600 0.289 0.000 1.388 203 M HN 0.086 nan 8.290 nan 0.000 0.425 204 V N 0.275 120.316 119.914 0.212 0.000 2.358 204 V HA -0.207 3.764 4.120 -0.249 0.000 0.246 204 V C 2.584 178.761 176.094 0.139 0.000 1.047 204 V CA 1.967 64.343 62.300 0.127 0.000 1.035 204 V CB -1.022 30.843 31.823 0.070 0.000 0.658 204 V HN 0.494 nan 8.190 nan 0.000 0.452 205 A N -0.082 122.802 122.820 0.107 0.000 1.930 205 A HA -0.046 4.125 4.320 -0.249 0.000 0.217 205 A C 2.407 180.038 177.584 0.079 0.000 1.175 205 A CA 1.820 53.899 52.037 0.070 0.000 0.627 205 A CB -0.659 18.372 19.000 0.053 0.000 0.815 205 A HN 0.545 nan 8.150 nan 0.000 0.443 206 A N -1.165 121.723 122.820 0.114 0.000 1.902 206 A HA -0.185 3.985 4.320 -0.249 0.000 0.217 206 A C 2.126 179.813 177.584 0.172 0.000 1.181 206 A CA 1.296 53.404 52.037 0.117 0.000 0.623 206 A CB -0.916 18.157 19.000 0.122 0.000 0.818 206 A HN 0.867 nan 8.150 nan 0.000 0.443 207 W N 0.327 121.605 121.300 -0.037 0.000 2.379 207 W HA -0.160 4.353 4.660 -0.246 0.000 0.307 207 W C 2.481 178.956 176.519 -0.073 0.000 1.200 207 W CA 1.518 58.823 57.345 -0.068 0.000 1.297 207 W CB -0.173 29.230 29.460 -0.096 0.000 1.140 207 W HN 0.390 nan 8.180 nan 0.000 0.507 208 S N 0.577 116.227 115.700 -0.083 0.000 2.368 208 S HA -0.268 4.053 4.470 -0.249 0.000 0.225 208 S C 1.743 176.230 174.600 -0.190 0.000 1.030 208 S CA 1.877 59.940 58.200 -0.229 0.000 0.999 208 S CB -0.370 62.768 63.200 -0.104 0.000 0.844 208 S HN 0.442 nan 8.310 nan 0.000 0.459 209 Q N 0.167 119.915 119.800 -0.087 0.000 2.079 209 Q HA -0.087 4.104 4.340 -0.249 0.000 0.200 209 Q C 2.444 178.387 176.000 -0.094 0.000 0.974 209 Q CA 1.348 57.111 55.803 -0.067 0.000 0.840 209 Q CB -0.228 28.500 28.738 -0.016 0.000 0.898 209 Q HN 0.499 nan 8.270 nan 0.000 0.430 210 R N 0.820 121.267 120.500 -0.089 0.000 2.096 210 R HA -0.116 4.075 4.340 -0.249 0.000 0.235 210 R C 2.010 178.166 176.300 -0.239 0.000 1.127 210 R CA 0.918 56.956 56.100 -0.102 0.000 0.968 210 R CB -0.153 30.152 30.300 0.009 0.000 0.861 210 R HN 0.246 nan 8.270 nan 0.000 0.440 211 L N 0.683 121.659 121.223 -0.411 0.000 2.265 211 L HA -0.159 4.032 4.340 -0.249 0.000 0.215 211 L C 2.448 179.137 176.870 -0.301 0.000 1.117 211 L CA 1.137 55.678 54.840 -0.499 0.000 0.782 211 L CB -0.319 41.328 42.059 -0.687 0.000 0.914 211 L HN 0.346 nan 8.230 nan 0.000 0.441 212 Q N -0.441 119.239 119.800 -0.199 0.000 2.124 212 Q HA -0.165 4.025 4.340 -0.249 0.000 0.202 212 Q C 1.490 177.453 176.000 -0.063 0.000 0.977 212 Q CA 1.956 57.697 55.803 -0.102 0.000 0.850 212 Q CB -0.056 28.638 28.738 -0.072 0.000 0.901 212 Q HN 0.576 nan 8.270 nan 0.000 0.429 213 T N -2.605 111.893 114.554 -0.093 0.000 3.228 213 T HA 0.181 4.382 4.350 -0.249 0.000 0.278 213 T C 1.171 175.798 174.700 -0.122 0.000 1.014 213 T CA -0.354 61.714 62.100 -0.054 0.000 0.904 213 T CB 0.100 68.951 68.868 -0.029 0.000 1.110 213 T HN 0.014 nan 8.240 nan 0.000 0.541 214 I N 0.937 121.333 120.570 -0.289 0.000 2.248 214 I HA -0.034 3.987 4.170 -0.249 0.000 0.248 214 I C 1.341 177.177 176.117 -0.469 0.000 1.107 214 I CA 1.218 62.237 61.300 -0.469 0.000 1.373 214 I CB -0.289 37.251 38.000 -0.766 0.000 1.055 214 I HN 0.478 nan 8.210 nan 0.000 0.418 215 W N -0.147 121.130 121.300 -0.038 0.000 2.937 215 W HA -0.017 4.496 4.660 -0.245 0.000 0.245 215 W C 1.929 178.439 176.519 -0.016 0.000 1.306 215 W CA -0.096 57.235 57.345 -0.023 0.000 1.470 215 W CB -0.214 29.231 29.460 -0.025 0.000 1.132 215 W HN -0.092 nan 8.180 nan 0.000 0.675 216 K N 0.390 120.854 120.400 0.107 0.000 2.361 216 K HA 0.069 4.240 4.320 -0.249 0.000 0.194 216 K C 0.304 176.924 176.600 0.034 0.000 1.032 216 K CA 0.265 56.596 56.287 0.074 0.000 1.048 216 K CB 0.028 32.559 32.500 0.050 0.000 0.842 216 K HN 0.085 nan 8.250 nan 0.000 0.526 217 E N 1.330 121.530 120.200 -0.000 0.000 2.398 217 E HA 0.030 4.231 4.350 -0.249 0.000 0.263 217 E C -0.580 176.022 176.600 0.003 0.000 1.046 217 E CA 0.179 56.571 56.400 -0.013 0.000 0.908 217 E CB 0.614 30.284 29.700 -0.050 0.000 0.963 217 E HN 0.148 nan 8.360 nan 0.000 0.431 218 E N 2.653 122.854 120.200 0.001 0.000 2.231 218 E HA 0.268 4.469 4.350 -0.249 0.000 0.277 218 E C -2.269 174.320 176.600 -0.019 0.000 0.999 218 E CA -2.043 54.358 56.400 0.002 0.000 0.827 218 E CB 0.860 30.565 29.700 0.008 0.000 1.101 218 E HN 0.242 nan 8.360 nan 0.000 0.393 219 P HA 0.041 nan 4.420 nan 0.000 0.272 219 P C -0.228 177.008 177.300 -0.106 0.000 1.223 219 P CA -0.192 62.868 63.100 -0.067 0.000 0.784 219 P CB 0.346 32.010 31.700 -0.059 0.000 0.923 220 I N -0.155 120.296 120.570 -0.199 0.000 2.823 220 I HA 0.406 4.427 4.170 -0.249 0.000 0.290 220 I C -2.089 173.837 176.117 -0.319 0.000 1.091 220 I CA -2.389 58.721 61.300 -0.317 0.000 1.365 220 I CB 0.399 37.972 38.000 -0.710 0.000 1.427 220 I HN 0.164 nan 8.210 nan 0.000 0.583 221 P HA 0.109 nan 4.420 nan 0.000 0.274 221 P C -0.471 176.748 177.300 -0.135 0.000 1.470 221 P CA -0.291 62.750 63.100 -0.098 0.000 1.001 221 P CB 0.515 32.250 31.700 0.057 0.000 1.332 222 C N 5.478 124.708 119.300 -0.117 0.000 2.612 222 C HA 0.248 4.558 4.460 -0.249 0.000 0.403 222 C C 0.915 176.150 174.990 0.408 0.000 1.056 222 C CA 0.373 59.450 59.018 0.098 0.000 1.256 222 C CB -2.324 25.471 27.740 0.090 0.000 1.741 222 C HN 0.679 nan 8.230 nan 0.000 0.542 223 T N 0.585 115.402 114.554 0.438 0.000 2.901 223 T HA 0.629 4.830 4.350 -0.249 0.000 0.293 223 T C 0.930 175.947 174.700 0.529 0.000 1.084 223 T CA -0.085 62.272 62.100 0.429 0.000 1.008 223 T CB 1.614 70.688 68.868 0.342 0.000 1.170 223 T HN 0.413 nan 8.240 nan 0.000 0.509 224 A N -0.036 122.999 122.820 0.359 0.000 1.978 224 A HA -0.126 4.045 4.320 -0.249 0.000 0.220 224 A C 2.098 179.805 177.584 0.206 0.000 1.170 224 A CA 2.024 54.114 52.037 0.088 0.000 0.636 224 A CB -1.563 17.494 19.000 0.095 0.000 0.810 224 A HN 1.090 nan 8.150 nan 0.000 0.448 225 H N -2.895 116.282 119.070 0.179 0.000 2.321 225 H HA -0.239 4.168 4.556 -0.248 0.000 0.300 225 H C 2.051 177.459 175.328 0.133 0.000 1.087 225 H CA 1.746 57.884 56.048 0.149 0.000 1.319 225 H CB -0.253 29.593 29.762 0.139 0.000 1.379 225 H HN 0.716 nan 8.280 nan 0.000 0.501 226 W N 1.464 122.712 121.300 -0.086 0.000 2.338 226 W HA -0.217 4.292 4.660 -0.252 0.000 0.304 226 W C 2.095 178.449 176.519 -0.275 0.000 1.212 226 W CA 2.216 59.423 57.345 -0.231 0.000 1.264 226 W CB -0.283 29.098 29.460 -0.133 0.000 1.142 226 W HN 0.360 nan 8.180 nan 0.000 0.512 227 H N -2.229 116.839 119.070 -0.003 0.000 2.436 227 H HA 0.020 4.426 4.556 -0.250 0.000 0.294 227 H C 1.342 176.323 175.328 -0.578 0.000 1.048 227 H CA 2.226 58.034 56.048 -0.401 0.000 1.353 227 H CB -0.407 28.942 29.762 -0.688 0.000 1.414 227 H HN 0.151 nan 8.280 nan 0.000 0.536 228 F N -1.164 118.877 119.950 0.151 0.000 2.667 228 F HA 0.320 4.698 4.527 -0.248 0.000 0.288 228 F C 1.878 177.740 175.800 0.103 0.000 1.086 228 F CA 0.126 58.211 58.000 0.143 0.000 1.297 228 F CB -0.566 38.443 39.000 0.015 0.000 1.059 228 F HN 0.039 nan 8.300 nan 0.000 0.624 229 G N 0.422 109.390 108.800 0.280 0.000 2.744 229 G HA2 0.254 4.065 3.960 -0.249 0.000 0.257 229 G HA3 0.254 4.065 3.960 -0.249 0.000 0.257 229 G C -0.259 174.722 174.900 0.135 0.000 1.244 229 G CA -0.051 45.250 45.100 0.335 0.000 0.916 229 G HN 0.157 nan 8.290 nan 0.000 0.564 230 Q N 0.000 119.897 119.800 0.162 0.000 2.315 230 Q HA 0.000 4.191 4.340 -0.249 0.000 0.214 230 Q CA 0.000 55.838 55.803 0.059 0.000 1.022 230 Q CB 0.000 28.776 28.738 0.064 0.000 1.108 230 Q HN 0.000 nan 8.270 nan 0.000 0.481