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 2qmy_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 0.000 177.527 177.584 -0.095 0.000 1.274 1 A CA 0.000 51.993 52.037 -0.073 0.000 0.836 1 A CB 0.000 18.968 19.000 -0.053 0.000 0.831 2 G N 1.413 110.139 108.800 -0.123 0.000 2.907 2 G HA2 0.126 4.082 3.960 -0.007 0.000 0.242 2 G HA3 0.126 4.082 3.960 -0.007 0.000 0.242 2 G C -0.633 174.137 174.900 -0.218 0.000 1.448 2 G CA 0.184 45.190 45.100 -0.157 0.000 0.911 2 G HN 1.061 nan 8.290 nan 0.000 0.553 3 K N 0.296 120.542 120.400 -0.257 0.000 2.426 3 K HA 0.508 4.823 4.320 -0.007 0.000 0.251 3 K C -0.220 176.320 176.600 -0.100 0.000 0.941 3 K CA -0.802 55.301 56.287 -0.307 0.000 0.808 3 K CB 2.334 34.358 32.500 -0.794 0.000 1.265 3 K HN 0.586 nan 8.250 nan 0.000 0.432 4 K N 1.370 121.759 120.400 -0.019 0.000 2.221 4 K HA 0.564 4.879 4.320 -0.007 0.000 0.258 4 K C -0.673 176.016 176.600 0.148 0.000 0.944 4 K CA -0.928 55.396 56.287 0.061 0.000 0.823 4 K CB 2.056 34.589 32.500 0.054 0.000 1.113 4 K HN 0.206 nan 8.250 nan 0.000 0.431 5 V N 3.552 123.553 119.914 0.144 0.000 2.588 5 V HA 0.361 4.477 4.120 -0.007 0.000 0.304 5 V C -1.049 175.088 176.094 0.072 0.000 1.042 5 V CA -1.050 61.337 62.300 0.146 0.000 0.877 5 V CB 1.784 33.699 31.823 0.154 0.000 0.996 5 V HN 0.565 nan 8.190 nan 0.000 0.425 6 L N 6.194 127.444 121.223 0.044 0.000 2.341 6 L HA 0.717 5.052 4.340 -0.007 0.000 0.278 6 L C -0.811 175.992 176.870 -0.113 0.000 1.005 6 L CA -0.028 54.808 54.840 -0.007 0.000 0.818 6 L CB 1.429 43.508 42.059 0.033 0.000 1.259 6 L HN 0.579 nan 8.230 nan 0.000 0.418 7 I N 5.872 126.369 120.570 -0.121 0.000 2.382 7 I HA 0.336 4.502 4.170 -0.007 0.000 0.286 7 I C -0.718 175.275 176.117 -0.206 0.000 1.002 7 I CA -0.859 60.342 61.300 -0.164 0.000 1.135 7 I CB 1.828 39.782 38.000 -0.077 0.000 1.288 7 I HN 0.260 nan 8.210 nan 0.000 0.448 8 V N 7.071 126.753 119.914 -0.387 0.000 2.320 8 V HA 0.137 4.253 4.120 -0.007 0.000 0.265 8 V C -0.446 175.576 176.094 -0.120 0.000 1.048 8 V CA -0.548 61.496 62.300 -0.426 0.000 0.865 8 V CB 0.149 31.451 31.823 -0.869 0.000 1.043 8 V HN 0.446 nan 8.190 nan 0.000 0.474 9 Y N 4.283 124.490 120.300 -0.155 0.000 2.308 9 Y HA 0.653 5.198 4.550 -0.008 0.000 0.329 9 Y C 0.262 176.162 175.900 -0.000 0.000 1.111 9 Y CA -1.275 56.804 58.100 -0.034 0.000 1.179 9 Y CB 1.518 39.973 38.460 -0.007 0.000 1.201 9 Y HN 0.576 nan 8.280 nan 0.000 0.483 10 A N 6.655 129.263 122.820 -0.353 0.000 3.082 10 A HA 0.406 4.722 4.320 -0.007 0.000 0.328 10 A C -1.515 176.007 177.584 -0.103 0.000 1.089 10 A CA -0.342 51.528 52.037 -0.279 0.000 0.802 10 A CB -0.176 18.709 19.000 -0.191 0.000 1.138 10 A HN 0.843 nan 8.150 nan 0.000 0.474 11 H N 0.436 119.298 119.070 -0.348 0.000 3.038 11 H HA 0.272 4.823 4.556 -0.007 0.000 0.362 11 H C -0.049 175.089 175.328 -0.316 0.000 1.167 11 H CA -0.226 55.658 56.048 -0.273 0.000 1.197 11 H CB 1.954 31.551 29.762 -0.275 0.000 1.840 11 H HN 0.453 nan 8.280 nan 0.000 0.540 12 Q N 1.235 120.742 119.800 -0.489 0.000 2.245 12 Q HA -0.003 4.332 4.340 -0.007 0.000 0.201 12 Q C 0.047 176.077 176.000 0.051 0.000 0.955 12 Q CA 0.755 56.333 55.803 -0.374 0.000 0.870 12 Q CB 0.481 28.874 28.738 -0.576 0.000 0.945 12 Q HN 0.350 nan 8.270 nan 0.000 0.461 13 E N 0.775 121.169 120.200 0.323 0.000 2.109 13 E HA 0.163 4.508 4.350 -0.007 0.000 0.278 13 E C -2.121 174.577 176.600 0.162 0.000 0.954 13 E CA -2.632 53.892 56.400 0.207 0.000 0.779 13 E CB 1.164 30.979 29.700 0.191 0.000 1.093 13 E HN -0.153 nan 8.360 nan 0.000 0.401 14 P HA -0.118 nan 4.420 nan 0.000 0.220 14 P C -0.098 177.221 177.300 0.031 0.000 1.148 14 P CA 1.282 64.447 63.100 0.108 0.000 0.803 14 P CB 0.263 32.011 31.700 0.080 0.000 0.782 15 K N -0.408 120.007 120.400 0.024 0.000 2.437 15 K HA 0.124 4.440 4.320 -0.007 0.000 0.198 15 K C 0.878 177.470 176.600 -0.013 0.000 1.024 15 K CA -0.039 56.251 56.287 0.004 0.000 1.148 15 K CB -0.055 32.456 32.500 0.018 0.000 0.860 15 K HN 0.229 nan 8.250 nan 0.000 0.515 16 S N -0.256 115.402 115.700 -0.070 0.000 2.617 16 S HA 0.065 4.531 4.470 -0.007 0.000 0.259 16 S C 0.915 175.471 174.600 -0.073 0.000 1.301 16 S CA -0.689 57.426 58.200 -0.141 0.000 0.984 16 S CB 0.362 63.179 63.200 -0.638 0.000 0.954 16 S HN 0.211 nan 8.310 nan 0.000 0.572 17 F N 1.464 121.320 119.950 -0.157 0.000 2.186 17 F HA -0.031 4.492 4.527 -0.007 0.000 0.299 17 F C 2.235 177.967 175.800 -0.112 0.000 1.090 17 F CA 1.627 59.566 58.000 -0.102 0.000 1.307 17 F CB -0.642 38.313 39.000 -0.075 0.000 1.019 17 F HN 0.605 nan 8.300 nan 0.000 0.489 18 N N 0.419 119.055 118.700 -0.107 0.000 2.120 18 N HA -0.148 4.587 4.740 -0.007 0.000 0.188 18 N C 2.118 177.612 175.510 -0.026 0.000 1.024 18 N CA 1.404 54.415 53.050 -0.065 0.000 0.852 18 N CB -0.837 37.687 38.487 0.063 0.000 1.003 18 N HN 0.456 nan 8.380 nan 0.000 0.424 19 G N 0.239 109.005 108.800 -0.055 0.000 2.422 19 G HA2 -0.188 3.767 3.960 -0.007 0.000 0.218 19 G HA3 -0.188 3.767 3.960 -0.007 0.000 0.218 19 G C 1.763 176.530 174.900 -0.222 0.000 1.146 19 G CA 0.831 45.851 45.100 -0.133 0.000 0.769 19 G HN 0.258 nan 8.290 nan 0.000 0.547 20 S N 0.407 115.974 115.700 -0.221 0.000 2.368 20 S HA 0.037 4.503 4.470 -0.007 0.000 0.224 20 S C 2.275 176.739 174.600 -0.226 0.000 1.029 20 S CA 0.631 58.696 58.200 -0.224 0.000 0.988 20 S CB -0.225 62.825 63.200 -0.251 0.000 0.838 20 S HN 0.304 nan 8.310 nan 0.000 0.462 21 L N 1.417 122.448 121.223 -0.319 0.000 2.131 21 L HA -0.081 4.254 4.340 -0.007 0.000 0.210 21 L C 2.691 179.600 176.870 0.065 0.000 1.092 21 L CA 1.046 55.808 54.840 -0.129 0.000 0.759 21 L CB -0.425 41.392 42.059 -0.403 0.000 0.903 21 L HN 0.225 nan 8.230 nan 0.000 0.435 22 K N 0.431 120.767 120.400 -0.108 0.000 2.103 22 K HA -0.124 4.191 4.320 -0.007 0.000 0.204 22 K C 1.670 178.170 176.600 -0.166 0.000 1.052 22 K CA 1.143 57.337 56.287 -0.156 0.000 0.945 22 K CB -0.042 32.159 32.500 -0.499 0.000 0.722 22 K HN 0.304 nan 8.250 nan 0.000 0.443 23 N N 0.846 119.436 118.700 -0.184 0.000 2.270 23 N HA -0.109 4.626 4.740 -0.007 0.000 0.181 23 N C 1.799 177.240 175.510 -0.115 0.000 1.016 23 N CA 0.616 53.577 53.050 -0.148 0.000 0.870 23 N CB -0.184 38.222 38.487 -0.136 0.000 0.979 23 N HN -0.035 nan 8.380 nan 0.000 0.431 24 V N 1.255 121.111 119.914 -0.098 0.000 2.548 24 V HA -0.095 4.021 4.120 -0.007 0.000 0.249 24 V C 2.216 178.188 176.094 -0.204 0.000 1.055 24 V CA 1.564 63.793 62.300 -0.118 0.000 1.065 24 V CB -0.581 31.203 31.823 -0.065 0.000 0.681 24 V HN 0.265 nan 8.190 nan 0.000 0.462 25 A N -0.608 122.099 122.820 -0.189 0.000 1.930 25 A HA -0.125 4.191 4.320 -0.007 0.000 0.217 25 A C 2.328 179.797 177.584 -0.191 0.000 1.175 25 A CA 1.890 53.761 52.037 -0.278 0.000 0.627 25 A CB -0.496 18.440 19.000 -0.106 0.000 0.815 25 A HN 0.341 nan 8.150 nan 0.000 0.443 26 V N 0.590 120.425 119.914 -0.132 0.000 2.307 26 V HA -0.217 3.898 4.120 -0.007 0.000 0.245 26 V C 2.200 178.238 176.094 -0.094 0.000 1.045 26 V CA 2.190 64.430 62.300 -0.100 0.000 1.024 26 V CB -0.786 30.983 31.823 -0.091 0.000 0.651 26 V HN 0.491 nan 8.190 nan 0.000 0.449 27 D N -0.175 120.163 120.400 -0.102 0.000 2.087 27 D HA -0.204 4.431 4.640 -0.007 0.000 0.192 27 D C 2.183 178.428 176.300 -0.093 0.000 0.993 27 D CA 1.754 55.702 54.000 -0.087 0.000 0.828 27 D CB -0.185 40.563 40.800 -0.086 0.000 0.968 27 D HN 0.446 nan 8.370 nan 0.000 0.448 28 E N 0.855 120.975 120.200 -0.134 0.000 2.031 28 E HA -0.103 4.243 4.350 -0.007 0.000 0.193 28 E C 2.315 178.852 176.600 -0.106 0.000 0.994 28 E CA 0.807 57.122 56.400 -0.141 0.000 0.800 28 E CB -0.526 29.038 29.700 -0.227 0.000 0.752 28 E HN 0.235 nan 8.360 nan 0.000 0.447 29 L N 0.081 121.233 121.223 -0.118 0.000 2.191 29 L HA -0.127 4.209 4.340 -0.007 0.000 0.212 29 L C 2.591 179.462 176.870 0.000 0.000 1.103 29 L CA 1.286 56.101 54.840 -0.042 0.000 0.769 29 L CB -0.425 41.606 42.059 -0.048 0.000 0.908 29 L HN 0.163 nan 8.230 nan 0.000 0.438 30 S N -0.209 115.475 115.700 -0.027 0.000 2.395 30 S HA -0.143 4.322 4.470 -0.007 0.000 0.225 30 S C 2.166 176.758 174.600 -0.013 0.000 1.027 30 S CA 0.675 58.866 58.200 -0.015 0.000 0.965 30 S CB -0.066 63.118 63.200 -0.027 0.000 0.812 30 S HN 0.339 nan 8.310 nan 0.000 0.482 31 R N 0.477 120.962 120.500 -0.024 0.000 2.148 31 R HA 0.033 4.368 4.340 -0.007 0.000 0.227 31 R C 1.928 178.224 176.300 -0.007 0.000 1.103 31 R CA 1.376 57.464 56.100 -0.021 0.000 0.983 31 R CB -0.197 30.084 30.300 -0.033 0.000 0.874 31 R HN 0.500 nan 8.270 nan 0.000 0.451 32 Q N -0.949 118.855 119.800 0.007 0.000 2.482 32 Q HA 0.066 4.401 4.340 -0.007 0.000 0.209 32 Q C 0.747 176.766 176.000 0.032 0.000 0.961 32 Q CA 0.561 56.384 55.803 0.034 0.000 0.945 32 Q CB 0.636 29.424 28.738 0.084 0.000 1.012 32 Q HN 0.675 nan 8.270 nan 0.000 0.515 33 G N 0.114 108.924 108.800 0.017 0.000 2.176 33 G HA2 -0.300 3.656 3.960 -0.007 0.000 0.253 33 G HA3 -0.300 3.656 3.960 -0.007 0.000 0.253 33 G C 0.307 175.212 174.900 0.008 0.000 0.979 33 G CA -0.042 45.061 45.100 0.005 0.000 0.641 33 G HN 0.400 nan 8.290 nan 0.000 0.530 34 C N 0.978 120.302 119.300 0.041 0.000 2.656 34 C HA 0.576 5.031 4.460 -0.007 0.000 0.391 34 C C 1.334 176.348 174.990 0.040 0.000 1.300 34 C CA 0.450 59.502 59.018 0.056 0.000 2.302 34 C CB 0.730 28.577 27.740 0.178 0.000 2.655 34 C HN 0.499 nan 8.230 nan 0.000 0.656 35 T N 2.345 116.920 114.554 0.036 0.000 2.743 35 T HA 0.428 4.773 4.350 -0.007 0.000 0.293 35 T C -0.328 174.400 174.700 0.047 0.000 0.945 35 T CA -0.054 62.064 62.100 0.030 0.000 1.030 35 T CB 0.358 69.238 68.868 0.020 0.000 0.912 35 T HN 0.459 nan 8.240 nan 0.000 0.483 36 V N 4.521 124.454 119.914 0.032 0.000 2.487 36 V HA 0.544 4.660 4.120 -0.007 0.000 0.298 36 V C 0.183 176.289 176.094 0.019 0.000 1.028 36 V CA -0.778 61.537 62.300 0.026 0.000 0.860 36 V CB 2.009 33.836 31.823 0.006 0.000 0.991 36 V HN 0.895 nan 8.190 nan 0.000 0.427 37 T N 3.870 118.438 114.554 0.023 0.000 2.863 37 T HA 0.712 5.057 4.350 -0.007 0.000 0.285 37 T C -0.657 174.048 174.700 0.008 0.000 1.009 37 T CA -0.509 61.606 62.100 0.025 0.000 0.989 37 T CB 2.024 70.920 68.868 0.046 0.000 1.004 37 T HN 0.357 nan 8.240 nan 0.000 0.455 38 V N 2.037 121.957 119.914 0.010 0.000 2.588 38 V HA 0.511 4.627 4.120 -0.007 0.000 0.304 38 V C -0.193 175.917 176.094 0.028 0.000 1.042 38 V CA -0.785 61.515 62.300 -0.000 0.000 0.877 38 V CB 2.213 34.027 31.823 -0.016 0.000 0.996 38 V HN 0.934 nan 8.190 nan 0.000 0.425 39 S N 2.742 118.448 115.700 0.009 0.000 2.488 39 S HA 0.218 4.683 4.470 -0.007 0.000 0.310 39 S C -0.199 174.430 174.600 0.048 0.000 1.093 39 S CA -0.365 57.848 58.200 0.022 0.000 1.129 39 S CB 0.138 63.315 63.200 -0.038 0.000 0.989 39 S HN 0.785 nan 8.310 nan 0.000 0.479 40 D N 4.346 124.822 120.400 0.127 0.000 2.508 40 D HA 0.126 4.761 4.640 -0.007 0.000 0.224 40 D C 1.431 177.801 176.300 0.117 0.000 1.171 40 D CA -0.146 53.982 54.000 0.214 0.000 1.006 40 D CB 0.101 41.052 40.800 0.251 0.000 1.073 40 D HN 0.469 nan 8.370 nan 0.000 0.513 41 L N 2.275 123.490 121.223 -0.013 0.000 1.997 41 L HA -0.294 4.042 4.340 -0.007 0.000 0.216 41 L C 1.791 178.649 176.870 -0.021 0.000 1.074 41 L CA 1.365 56.162 54.840 -0.071 0.000 0.763 41 L CB -0.748 41.138 42.059 -0.289 0.000 0.890 41 L HN 0.408 nan 8.230 nan 0.000 0.434 42 Y N 0.134 120.449 120.300 0.025 0.000 2.145 42 Y HA -0.221 4.325 4.550 -0.007 0.000 0.286 42 Y C 2.731 178.679 175.900 0.079 0.000 1.145 42 Y CA 1.308 59.432 58.100 0.040 0.000 1.148 42 Y CB -0.825 37.629 38.460 -0.011 0.000 0.981 42 Y HN 0.131 nan 8.280 nan 0.000 0.507 43 A N -0.290 122.678 122.820 0.247 0.000 1.972 43 A HA -0.213 4.102 4.320 -0.007 0.000 0.219 43 A C 2.085 179.763 177.584 0.157 0.000 1.169 43 A CA 1.965 54.113 52.037 0.186 0.000 0.635 43 A CB -0.790 18.317 19.000 0.177 0.000 0.810 43 A HN 0.503 nan 8.150 nan 0.000 0.446 44 M N -1.127 118.572 119.600 0.165 0.000 2.595 44 M HA 0.086 4.562 4.480 -0.007 0.000 0.248 44 M C 0.546 176.945 176.300 0.164 0.000 1.119 44 M CA 0.125 55.526 55.300 0.169 0.000 1.079 44 M CB -0.061 32.671 32.600 0.220 0.000 1.472 44 M HN 0.439 nan 8.290 nan 0.000 0.501 45 N N 1.409 120.206 118.700 0.162 0.000 2.727 45 N HA -0.216 4.520 4.740 -0.007 0.000 0.249 45 N C -0.697 174.891 175.510 0.130 0.000 1.048 45 N CA 0.291 53.423 53.050 0.137 0.000 0.714 45 N CB -0.906 37.643 38.487 0.102 0.000 0.959 45 N HN 0.318 nan 8.380 nan 0.000 0.544 46 F N 1.698 121.661 119.950 0.022 0.000 2.604 46 F HA -0.041 4.482 4.527 -0.008 0.000 0.393 46 F C 1.104 176.919 175.800 0.025 0.000 1.043 46 F CA 0.113 58.136 58.000 0.037 0.000 1.227 46 F CB 0.447 39.483 39.000 0.060 0.000 1.016 46 F HN 0.125 nan 8.300 nan 0.000 0.556 47 E N 8.498 128.365 120.200 -0.554 0.000 2.328 47 E HA 0.122 4.468 4.350 -0.007 0.000 0.265 47 E C -2.243 174.213 176.600 -0.241 0.000 1.057 47 E CA -1.668 54.524 56.400 -0.348 0.000 0.916 47 E CB 0.967 30.454 29.700 -0.354 0.000 0.993 47 E HN 0.315 nan 8.360 nan 0.000 0.446 48 P HA 0.057 nan 4.420 nan 0.000 0.224 48 P C -0.554 176.759 177.300 0.021 0.000 1.159 48 P CA 0.347 63.503 63.100 0.093 0.000 0.824 48 P CB 0.367 32.120 31.700 0.089 0.000 0.833 49 R N 0.849 121.332 120.500 -0.028 0.000 2.489 49 R HA 0.424 4.759 4.340 -0.007 0.000 0.287 49 R C 0.211 176.452 176.300 -0.098 0.000 1.053 49 R CA -0.237 55.829 56.100 -0.056 0.000 1.036 49 R CB 0.201 30.472 30.300 -0.048 0.000 0.966 49 R HN 0.013 nan 8.270 nan 0.000 0.432 50 A N 3.141 125.840 122.820 -0.202 0.000 2.506 50 A HA 0.251 4.566 4.320 -0.007 0.000 0.320 50 A C 0.405 177.835 177.584 -0.256 0.000 1.424 50 A CA -0.396 51.360 52.037 -0.470 0.000 1.044 50 A CB -0.031 18.341 19.000 -1.046 0.000 1.140 50 A HN 0.804 nan 8.150 nan 0.000 0.538 51 T N -1.429 113.147 114.554 0.038 0.000 2.807 51 T HA 0.439 4.784 4.350 -0.007 0.000 0.277 51 T C 0.593 175.417 174.700 0.207 0.000 1.006 51 T CA 0.103 62.259 62.100 0.093 0.000 1.006 51 T CB 1.225 70.069 68.868 -0.039 0.000 1.274 51 T HN 0.447 nan 8.240 nan 0.000 0.569 52 D N -0.539 119.685 120.400 -0.293 0.000 2.363 52 D HA -0.042 4.594 4.640 -0.007 0.000 0.226 52 D C 1.072 177.306 176.300 -0.110 0.000 1.020 52 D CA 0.375 54.098 54.000 -0.461 0.000 0.892 52 D CB -0.107 40.040 40.800 -1.088 0.000 0.900 52 D HN 0.596 nan 8.370 nan 0.000 0.531 53 K N 0.056 120.424 120.400 -0.054 0.000 2.487 53 K HA 0.001 4.317 4.320 -0.007 0.000 0.192 53 K C 0.513 177.124 176.600 0.018 0.000 1.027 53 K CA 0.159 56.429 56.287 -0.028 0.000 1.054 53 K CB 0.402 32.877 32.500 -0.042 0.000 0.824 53 K HN 0.015 nan 8.250 nan 0.000 0.510 54 D N 0.562 121.015 120.400 0.089 0.000 2.323 54 D HA 0.009 4.645 4.640 -0.007 0.000 0.209 54 D C -0.083 176.252 176.300 0.058 0.000 0.973 54 D CA 0.677 54.736 54.000 0.099 0.000 0.874 54 D CB 0.218 41.155 40.800 0.229 0.000 0.930 54 D HN 0.050 nan 8.370 nan 0.000 0.521 55 I N 0.725 121.332 120.570 0.060 0.000 2.339 55 I HA 0.138 4.304 4.170 -0.007 0.000 0.290 55 I C 0.336 176.463 176.117 0.016 0.000 0.994 55 I CA -0.349 60.974 61.300 0.038 0.000 1.191 55 I CB 1.783 39.823 38.000 0.067 0.000 1.343 55 I HN -0.346 nan 8.210 nan 0.000 0.458 56 T N 4.415 118.971 114.554 0.003 0.000 2.913 56 T HA 0.677 5.023 4.350 -0.007 0.000 0.287 56 T C 0.703 175.400 174.700 -0.006 0.000 1.008 56 T CA 0.255 62.352 62.100 -0.006 0.000 1.067 56 T CB 1.302 70.163 68.868 -0.011 0.000 0.996 56 T HN 1.079 nan 8.240 nan 0.000 0.513 57 G N 2.152 110.947 108.800 -0.008 0.000 2.525 57 G HA2 -0.196 3.759 3.960 -0.007 0.000 0.248 57 G HA3 -0.196 3.759 3.960 -0.007 0.000 0.248 57 G C 0.108 175.007 174.900 -0.003 0.000 1.238 57 G CA -0.227 44.869 45.100 -0.008 0.000 0.926 57 G HN 1.301 nan 8.290 nan 0.000 0.574 58 T N -0.528 114.025 114.554 -0.001 0.000 2.909 58 T HA 0.669 5.014 4.350 -0.007 0.000 0.289 58 T C 0.692 175.402 174.700 0.016 0.000 1.005 58 T CA -0.383 61.720 62.100 0.005 0.000 1.084 58 T CB 1.345 70.214 68.868 0.002 0.000 0.975 58 T HN 0.770 nan 8.240 nan 0.000 0.509 59 L N 2.245 123.486 121.223 0.031 0.000 2.399 59 L HA 0.357 4.692 4.340 -0.007 0.000 0.265 59 L C 1.665 178.559 176.870 0.039 0.000 1.089 59 L CA -0.882 53.991 54.840 0.055 0.000 0.802 59 L CB 1.441 43.562 42.059 0.103 0.000 1.180 59 L HN 0.989 nan 8.230 nan 0.000 0.454 60 S N -0.432 115.289 115.700 0.035 0.000 2.650 60 S HA 0.035 4.501 4.470 -0.007 0.000 0.219 60 S C 0.489 175.103 174.600 0.024 0.000 0.960 60 S CA -0.029 58.180 58.200 0.015 0.000 0.925 60 S CB -0.349 62.848 63.200 -0.005 0.000 0.775 60 S HN 0.755 nan 8.310 nan 0.000 0.525 61 N N 0.955 119.684 118.700 0.048 0.000 3.866 61 N HA 0.106 4.842 4.740 -0.007 0.000 0.151 61 N C -3.064 172.496 175.510 0.084 0.000 1.455 61 N CA -0.668 52.414 53.050 0.053 0.000 1.007 61 N CB 1.032 39.544 38.487 0.043 0.000 1.739 61 N HN 0.048 nan 8.380 nan 0.000 0.709 62 P HA 0.054 nan 4.420 nan 0.000 0.251 62 P C 0.409 177.746 177.300 0.062 0.000 1.251 62 P CA 0.600 63.740 63.100 0.067 0.000 0.763 62 P CB 0.637 32.359 31.700 0.038 0.000 1.067 63 E N -0.332 119.907 120.200 0.066 0.000 2.175 63 E HA 0.106 4.451 4.350 -0.007 0.000 0.195 63 E C 0.479 177.125 176.600 0.075 0.000 0.934 63 E CA 0.677 57.110 56.400 0.056 0.000 0.870 63 E CB 0.286 30.011 29.700 0.041 0.000 0.838 63 E HN 0.084 nan 8.360 nan 0.000 0.474 64 V N 2.699 122.666 119.914 0.089 0.000 2.380 64 V HA 0.201 4.317 4.120 -0.007 0.000 0.286 64 V C -0.866 175.317 176.094 0.148 0.000 1.015 64 V CA -0.803 61.559 62.300 0.103 0.000 0.834 64 V CB 1.152 33.011 31.823 0.060 0.000 1.009 64 V HN 0.064 nan 8.190 nan 0.000 0.428 65 F N 5.565 125.536 119.950 0.034 0.000 2.472 65 F HA 0.407 4.929 4.527 -0.008 0.000 0.364 65 F C 0.503 176.343 175.800 0.065 0.000 1.090 65 F CA 0.025 58.054 58.000 0.048 0.000 1.188 65 F CB 0.476 39.510 39.000 0.056 0.000 1.105 65 F HN 0.537 nan 8.300 nan 0.000 0.536 66 N N 6.315 124.653 118.700 -0.603 0.000 2.626 66 N HA -0.004 4.731 4.740 -0.007 0.000 0.249 66 N C 0.494 175.570 175.510 -0.723 0.000 1.021 66 N CA -0.353 52.399 53.050 -0.496 0.000 0.886 66 N CB 0.207 38.572 38.487 -0.202 0.000 1.149 66 N HN 0.789 nan 8.380 nan 0.000 0.517 67 Y N 3.539 123.250 120.300 -0.980 0.000 2.102 67 Y HA -0.174 4.372 4.550 -0.006 0.000 0.280 67 Y C 2.035 177.804 175.900 -0.218 0.000 1.178 67 Y CA 2.704 60.451 58.100 -0.587 0.000 1.146 67 Y CB -0.294 38.041 38.460 -0.209 0.000 0.968 67 Y HN 0.591 nan 8.280 nan 0.000 0.504 68 G N -1.061 107.694 108.800 -0.075 0.000 2.446 68 G HA2 -0.242 3.714 3.960 -0.007 0.000 0.217 68 G HA3 -0.242 3.714 3.960 -0.007 0.000 0.217 68 G C 1.665 176.526 174.900 -0.064 0.000 1.168 68 G CA 1.492 46.576 45.100 -0.027 0.000 0.771 68 G HN 0.371 nan 8.290 nan 0.000 0.551 69 V N 0.477 120.344 119.914 -0.079 0.000 2.591 69 V HA -0.046 4.070 4.120 -0.007 0.000 0.249 69 V C 2.725 178.780 176.094 -0.065 0.000 1.053 69 V CA 1.531 63.815 62.300 -0.027 0.000 1.068 69 V CB -0.122 31.683 31.823 -0.031 0.000 0.689 69 V HN 0.261 nan 8.190 nan 0.000 0.462 70 E N 0.966 121.071 120.200 -0.158 0.000 2.077 70 E HA -0.184 4.161 4.350 -0.007 0.000 0.193 70 E C 2.482 179.013 176.600 -0.116 0.000 0.989 70 E CA 2.080 58.409 56.400 -0.119 0.000 0.800 70 E CB -0.655 28.982 29.700 -0.104 0.000 0.746 70 E HN 0.798 nan 8.360 nan 0.000 0.452 71 T N -1.805 112.609 114.554 -0.235 0.000 2.821 71 T HA -0.165 4.181 4.350 -0.007 0.000 0.267 71 T C 1.949 176.650 174.700 0.001 0.000 1.046 71 T CA 1.532 63.519 62.100 -0.189 0.000 1.139 71 T CB -0.559 68.079 68.868 -0.382 0.000 0.871 71 T HN 0.347 nan 8.240 nan 0.000 0.454 72 H N 0.859 119.860 119.070 -0.116 0.000 2.353 72 H HA -0.103 4.450 4.556 -0.006 0.000 0.300 72 H C 2.498 177.829 175.328 0.004 0.000 1.090 72 H CA 1.644 57.652 56.048 -0.066 0.000 1.327 72 H CB 0.031 29.739 29.762 -0.089 0.000 1.383 72 H HN 0.469 nan 8.280 nan 0.000 0.508 73 E N 0.832 121.015 120.200 -0.030 0.000 2.072 73 E HA -0.079 4.267 4.350 -0.007 0.000 0.190 73 E C 2.252 178.833 176.600 -0.031 0.000 0.982 73 E CA 1.271 57.612 56.400 -0.098 0.000 0.803 73 E CB -0.391 29.256 29.700 -0.088 0.000 0.755 73 E HN 0.505 nan 8.360 nan 0.000 0.453 74 A N -0.207 122.613 122.820 -0.000 0.000 1.902 74 A HA -0.184 4.132 4.320 -0.007 0.000 0.217 74 A C 2.247 179.843 177.584 0.020 0.000 1.181 74 A CA 1.638 53.676 52.037 0.002 0.000 0.623 74 A CB -1.094 17.906 19.000 0.001 0.000 0.818 74 A HN 0.541 nan 8.150 nan 0.000 0.443 75 Y N 0.792 121.071 120.300 -0.036 0.000 2.114 75 Y HA -0.179 4.368 4.550 -0.005 0.000 0.284 75 Y C 2.214 178.106 175.900 -0.012 0.000 1.143 75 Y CA 2.285 60.374 58.100 -0.019 0.000 1.135 75 Y CB -0.248 38.222 38.460 0.017 0.000 0.980 75 Y HN 0.231 nan 8.280 nan 0.000 0.499 76 K N -0.553 119.871 120.400 0.041 0.000 2.281 76 K HA -0.170 4.145 4.320 -0.007 0.000 0.203 76 K C 1.416 177.939 176.600 -0.129 0.000 1.046 76 K CA 1.182 57.432 56.287 -0.062 0.000 0.938 76 K CB -0.055 32.430 32.500 -0.024 0.000 0.737 76 K HN 0.380 nan 8.250 nan 0.000 0.458 77 Q N 0.269 120.003 119.800 -0.109 0.000 2.247 77 Q HA 0.115 4.451 4.340 -0.007 0.000 0.204 77 Q C -0.559 175.375 176.000 -0.110 0.000 0.872 77 Q CA 0.023 55.768 55.803 -0.097 0.000 0.951 77 Q CB 0.602 29.301 28.738 -0.066 0.000 1.099 77 Q HN 0.191 nan 8.270 nan 0.000 0.501 78 R N -0.336 120.064 120.500 -0.166 0.000 3.264 78 R HA -0.149 4.186 4.340 -0.007 0.000 0.251 78 R C 0.299 176.545 176.300 -0.091 0.000 0.971 78 R CA 0.825 56.828 56.100 -0.161 0.000 0.658 78 R CB -2.490 27.721 30.300 -0.148 0.000 1.095 78 R HN 0.006 nan 8.270 nan 0.000 0.443 79 S N 0.006 115.666 115.700 -0.066 0.000 2.952 79 S HA 0.327 4.792 4.470 -0.007 0.000 0.251 79 S C 0.318 174.905 174.600 -0.022 0.000 1.021 79 S CA -0.595 57.582 58.200 -0.039 0.000 1.067 79 S CB 0.442 63.623 63.200 -0.031 0.000 1.002 79 S HN 0.302 nan 8.310 nan 0.000 0.574 80 L N 2.114 123.325 121.223 -0.020 0.000 2.466 80 L HA 0.563 4.898 4.340 -0.007 0.000 0.257 80 L C 0.983 177.848 176.870 -0.009 0.000 1.189 80 L CA -0.624 54.214 54.840 -0.003 0.000 0.813 80 L CB 0.472 42.538 42.059 0.012 0.000 1.118 80 L HN 0.298 nan 8.230 nan 0.000 0.471 81 A N 0.768 123.587 122.820 -0.003 0.000 2.507 81 A HA 0.098 4.414 4.320 -0.007 0.000 0.235 81 A C 1.270 178.846 177.584 -0.014 0.000 1.070 81 A CA 0.397 52.428 52.037 -0.011 0.000 0.768 81 A CB 0.231 19.220 19.000 -0.019 0.000 1.011 81 A HN 0.913 nan 8.150 nan 0.000 0.502 82 S N 0.623 116.316 115.700 -0.012 0.000 2.419 82 S HA -0.191 4.274 4.470 -0.007 0.000 0.233 82 S C 1.267 175.874 174.600 0.012 0.000 1.016 82 S CA 1.442 59.640 58.200 -0.003 0.000 0.974 82 S CB -0.443 62.758 63.200 0.001 0.000 0.786 82 S HN 0.865 nan 8.310 nan 0.000 0.492 83 D N 1.992 122.395 120.400 0.005 0.000 2.144 83 D HA -0.080 4.555 4.640 -0.007 0.000 0.200 83 D C 1.939 178.296 176.300 0.094 0.000 0.978 83 D CA 0.841 54.867 54.000 0.043 0.000 0.833 83 D CB -0.659 40.114 40.800 -0.044 0.000 0.961 83 D HN 0.536 nan 8.370 nan 0.000 0.470 84 I N 1.349 121.937 120.570 0.030 0.000 2.202 84 I HA -0.240 3.925 4.170 -0.007 0.000 0.242 84 I C 2.683 178.775 176.117 -0.043 0.000 1.091 84 I CA 1.836 63.147 61.300 0.018 0.000 1.368 84 I CB -0.501 37.495 38.000 -0.007 0.000 1.058 84 I HN 0.189 nan 8.210 nan 0.000 0.410 85 T N -2.289 112.243 114.554 -0.037 0.000 2.788 85 T HA -0.182 4.164 4.350 -0.007 0.000 0.268 85 T C 1.538 176.217 174.700 -0.035 0.000 1.044 85 T CA 1.439 63.502 62.100 -0.061 0.000 1.139 85 T CB -0.450 68.394 68.868 -0.040 0.000 0.867 85 T HN 0.175 nan 8.240 nan 0.000 0.454 86 D N 1.251 121.662 120.400 0.019 0.000 2.149 86 D HA -0.070 4.565 4.640 -0.007 0.000 0.198 86 D C 2.385 178.732 176.300 0.079 0.000 0.990 86 D CA 0.989 55.023 54.000 0.056 0.000 0.839 86 D CB -0.176 40.677 40.800 0.089 0.000 0.948 86 D HN 0.444 nan 8.370 nan 0.000 0.460 87 E N 0.563 120.814 120.200 0.085 0.000 2.072 87 E HA -0.099 4.247 4.350 -0.007 0.000 0.190 87 E C 2.162 178.787 176.600 0.041 0.000 0.982 87 E CA 0.560 57.035 56.400 0.125 0.000 0.803 87 E CB -0.336 29.422 29.700 0.098 0.000 0.755 87 E HN 0.495 nan 8.360 nan 0.000 0.453 88 Q N 0.665 120.355 119.800 -0.184 0.000 2.170 88 Q HA -0.132 4.204 4.340 -0.007 0.000 0.203 88 Q C 2.184 178.156 176.000 -0.047 0.000 0.976 88 Q CA 1.120 56.652 55.803 -0.451 0.000 0.858 88 Q CB -0.139 27.962 28.738 -1.063 0.000 0.907 88 Q HN 0.123 nan 8.270 nan 0.000 0.433 89 K N 1.430 121.833 120.400 0.005 0.000 2.097 89 K HA -0.167 4.148 4.320 -0.007 0.000 0.206 89 K C 1.709 178.393 176.600 0.140 0.000 1.049 89 K CA 1.209 57.547 56.287 0.084 0.000 0.933 89 K CB 0.154 32.688 32.500 0.058 0.000 0.717 89 K HN 0.071 nan 8.250 nan 0.000 0.442 90 K N 0.082 120.574 120.400 0.154 0.000 2.097 90 K HA -0.063 4.252 4.320 -0.007 0.000 0.205 90 K C 1.998 178.738 176.600 0.234 0.000 1.050 90 K CA 1.181 57.574 56.287 0.176 0.000 0.938 90 K CB 0.063 32.672 32.500 0.183 0.000 0.718 90 K HN -0.029 nan 8.250 nan 0.000 0.442 91 V N 1.396 121.507 119.914 0.329 0.000 2.453 91 V HA -0.193 3.922 4.120 -0.007 0.000 0.247 91 V C 2.376 178.686 176.094 0.361 0.000 1.048 91 V CA 1.599 64.156 62.300 0.427 0.000 1.049 91 V CB -0.487 31.715 31.823 0.632 0.000 0.672 91 V HN 0.280 nan 8.190 nan 0.000 0.457 92 R N 0.418 121.155 120.500 0.394 0.000 2.096 92 R HA -0.179 4.156 4.340 -0.007 0.000 0.235 92 R C 2.109 178.507 176.300 0.163 0.000 1.127 92 R CA 1.867 58.136 56.100 0.283 0.000 0.968 92 R CB -0.135 30.374 30.300 0.347 0.000 0.861 92 R HN 0.606 nan 8.270 nan 0.000 0.440 93 E N -0.152 120.142 120.200 0.156 0.000 2.385 93 E HA 0.087 4.432 4.350 -0.007 0.000 0.194 93 E C 0.086 176.748 176.600 0.103 0.000 1.013 93 E CA 0.184 56.648 56.400 0.107 0.000 0.866 93 E CB 0.366 30.122 29.700 0.093 0.000 0.832 93 E HN 0.382 nan 8.360 nan 0.000 0.500 94 A N 1.258 124.163 122.820 0.141 0.000 2.386 94 A HA 0.024 4.340 4.320 -0.007 0.000 0.248 94 A C 0.399 178.073 177.584 0.149 0.000 1.082 94 A CA -0.089 52.038 52.037 0.151 0.000 0.789 94 A CB 0.408 19.521 19.000 0.189 0.000 1.025 94 A HN -0.003 nan 8.150 nan 0.000 0.490 95 D N -0.634 119.866 120.400 0.167 0.000 2.431 95 D HA 0.147 4.783 4.640 -0.007 0.000 0.227 95 D C -0.427 176.054 176.300 0.301 0.000 1.030 95 D CA 0.602 54.709 54.000 0.178 0.000 0.897 95 D CB 0.493 41.346 40.800 0.089 0.000 1.058 95 D HN 0.317 nan 8.370 nan 0.000 0.500 96 L N 1.299 122.720 121.223 0.330 0.000 2.409 96 L HA 0.388 4.723 4.340 -0.007 0.000 0.272 96 L C -1.474 175.490 176.870 0.156 0.000 0.980 96 L CA -0.758 54.249 54.840 0.280 0.000 0.826 96 L CB 2.185 44.397 42.059 0.256 0.000 1.268 96 L HN -0.351 nan 8.230 nan 0.000 0.407 97 V N 6.705 126.681 119.914 0.104 0.000 2.357 97 V HA 0.488 4.604 4.120 -0.007 0.000 0.284 97 V C 0.124 176.062 176.094 -0.261 0.000 1.018 97 V CA -0.346 61.892 62.300 -0.104 0.000 0.841 97 V CB 1.267 33.019 31.823 -0.118 0.000 0.991 97 V HN 0.613 nan 8.190 nan 0.000 0.437 98 I N 5.060 125.454 120.570 -0.295 0.000 2.336 98 I HA 0.449 4.615 4.170 -0.007 0.000 0.292 98 I C -0.868 175.019 176.117 -0.384 0.000 0.991 98 I CA -0.274 60.908 61.300 -0.197 0.000 1.227 98 I CB 1.453 39.443 38.000 -0.017 0.000 1.366 98 I HN 0.407 nan 8.210 nan 0.000 0.466 99 F N 4.532 124.478 119.950 -0.007 0.000 2.332 99 F HA 0.343 4.865 4.527 -0.008 0.000 0.368 99 F C 0.303 176.147 175.800 0.073 0.000 1.110 99 F CA -0.625 57.405 58.000 0.050 0.000 1.087 99 F CB 1.198 40.286 39.000 0.147 0.000 1.235 99 F HN 0.378 nan 8.300 nan 0.000 0.470 100 Q N 5.688 125.609 119.800 0.203 0.000 2.340 100 Q HA 0.631 4.967 4.340 -0.007 0.000 0.259 100 Q C -1.428 174.668 176.000 0.161 0.000 0.964 100 Q CA -0.494 55.346 55.803 0.062 0.000 0.900 100 Q CB 0.737 29.565 28.738 0.151 0.000 1.228 100 Q HN 0.481 nan 8.270 nan 0.000 0.449 101 F N 1.913 121.859 119.950 -0.007 0.000 2.725 101 F HA 0.720 5.242 4.527 -0.007 0.000 0.309 101 F C -3.067 172.706 175.800 -0.045 0.000 1.132 101 F CA -2.193 55.780 58.000 -0.045 0.000 0.957 101 F CB 1.011 39.948 39.000 -0.106 0.000 1.286 101 F HN 0.314 nan 8.300 nan 0.000 0.440 102 P HA 0.255 nan 4.420 nan 0.000 0.284 102 P C -0.828 176.609 177.300 0.228 0.000 1.253 102 P CA -0.212 62.958 63.100 0.117 0.000 0.800 102 P CB 2.166 33.999 31.700 0.221 0.000 0.961 103 L N 4.511 125.818 121.223 0.140 0.000 2.513 103 L HA 0.102 4.438 4.340 -0.007 0.000 0.272 103 L C -0.698 176.365 176.870 0.321 0.000 1.187 103 L CA 0.493 55.423 54.840 0.150 0.000 0.895 103 L CB -1.016 40.965 42.059 -0.129 0.000 1.147 103 L HN 0.254 nan 8.230 nan 0.000 0.483 104 Y N 4.676 124.986 120.300 0.018 0.000 2.338 104 Y HA 0.261 4.806 4.550 -0.007 0.000 0.328 104 Y C -0.773 175.189 175.900 0.103 0.000 0.965 104 Y CA -1.387 56.694 58.100 -0.031 0.000 1.208 104 Y CB 0.622 39.115 38.460 0.055 0.000 1.132 104 Y HN 0.642 nan 8.280 nan 0.000 0.469 105 W N 5.334 126.746 121.300 0.187 0.000 6.562 105 W HA -0.285 4.371 4.660 -0.008 0.000 0.418 105 W C 0.148 176.848 176.519 0.302 0.000 1.645 105 W CA 0.193 57.636 57.345 0.162 0.000 1.086 105 W CB -1.729 27.776 29.460 0.075 0.000 2.865 105 W HN 0.620 nan 8.180 nan 0.000 1.517 106 F N -1.823 118.197 119.950 0.116 0.000 3.021 106 F HA -0.388 4.135 4.527 -0.008 0.000 0.294 106 F C 1.310 177.146 175.800 0.061 0.000 0.761 106 F CA 1.449 59.458 58.000 0.014 0.000 1.102 106 F CB -1.904 37.251 39.000 0.259 0.000 1.380 106 F HN 0.205 nan 8.300 nan 0.000 0.387 107 S N -1.651 114.201 115.700 0.254 0.000 2.998 107 S HA 0.856 5.321 4.470 -0.007 0.000 0.323 107 S C -0.354 174.280 174.600 0.056 0.000 1.141 107 S CA -0.072 58.231 58.200 0.171 0.000 0.873 107 S CB 1.292 64.606 63.200 0.189 0.000 1.315 107 S HN 0.477 nan 8.310 nan 0.000 0.637 108 V N 0.545 120.370 119.914 -0.149 0.000 2.863 108 V HA 0.686 4.802 4.120 -0.007 0.000 0.307 108 V C -2.762 173.209 176.094 -0.206 0.000 1.061 108 V CA -2.211 59.811 62.300 -0.463 0.000 1.024 108 V CB 0.099 31.417 31.823 -0.842 0.000 1.049 108 V HN 0.666 nan 8.190 nan 0.000 0.471 109 P HA 0.224 nan 4.420 nan 0.000 0.269 109 P C 0.776 178.019 177.300 -0.096 0.000 1.215 109 P CA 0.528 63.471 63.100 -0.262 0.000 0.780 109 P CB 0.782 32.095 31.700 -0.646 0.000 0.898 110 A N 3.319 126.174 122.820 0.059 0.000 1.927 110 A HA -0.244 4.072 4.320 -0.007 0.000 0.220 110 A C 2.032 179.620 177.584 0.006 0.000 1.185 110 A CA 1.833 53.902 52.037 0.054 0.000 0.639 110 A CB -1.651 17.415 19.000 0.110 0.000 0.820 110 A HN 0.678 nan 8.150 nan 0.000 0.451 111 I N -1.245 119.290 120.570 -0.057 0.000 2.361 111 I HA -0.203 3.963 4.170 -0.007 0.000 0.251 111 I C 2.173 178.243 176.117 -0.078 0.000 1.133 111 I CA 1.403 62.647 61.300 -0.094 0.000 1.413 111 I CB 0.008 37.768 38.000 -0.400 0.000 1.073 111 I HN 0.385 nan 8.210 nan 0.000 0.424 112 L N 0.918 122.036 121.223 -0.175 0.000 2.179 112 L HA -0.127 4.208 4.340 -0.007 0.000 0.208 112 L C 2.236 179.074 176.870 -0.053 0.000 1.096 112 L CA 1.761 56.493 54.840 -0.181 0.000 0.779 112 L CB -0.845 41.015 42.059 -0.332 0.000 0.922 112 L HN 0.067 nan 8.230 nan 0.000 0.443 113 K N -0.050 120.317 120.400 -0.056 0.000 2.097 113 K HA -0.002 4.314 4.320 -0.007 0.000 0.205 113 K C 2.006 178.657 176.600 0.085 0.000 1.050 113 K CA 1.464 57.746 56.287 -0.009 0.000 0.938 113 K CB -0.953 31.538 32.500 -0.016 0.000 0.718 113 K HN 0.359 nan 8.250 nan 0.000 0.442 114 G N -0.286 108.593 108.800 0.132 0.000 2.418 114 G HA2 -0.277 3.678 3.960 -0.007 0.000 0.217 114 G HA3 -0.277 3.678 3.960 -0.007 0.000 0.217 114 G C 1.432 176.548 174.900 0.359 0.000 1.158 114 G CA 0.770 45.996 45.100 0.210 0.000 0.771 114 G HN 0.509 nan 8.290 nan 0.000 0.545 115 W N 1.407 122.792 121.300 0.141 0.000 2.311 115 W HA -0.206 4.450 4.660 -0.006 0.000 0.326 115 W C 2.843 179.420 176.519 0.097 0.000 1.239 115 W CA 2.430 59.772 57.345 -0.006 0.000 1.258 115 W CB -0.229 29.037 29.460 -0.323 0.000 1.165 115 W HN 0.206 nan 8.180 nan 0.000 0.466 116 M N 0.077 119.916 119.600 0.399 0.000 2.108 116 M HA -0.238 4.237 4.480 -0.007 0.000 0.261 116 M C 1.574 177.935 176.300 0.103 0.000 1.066 116 M CA 2.057 57.500 55.300 0.238 0.000 1.107 116 M CB -0.918 31.793 32.600 0.185 0.000 1.356 116 M HN -0.081 nan 8.290 nan 0.000 0.406 117 D N 0.252 120.716 120.400 0.107 0.000 2.144 117 D HA -0.101 4.535 4.640 -0.007 0.000 0.199 117 D C 2.138 178.537 176.300 0.165 0.000 0.984 117 D CA 1.243 55.302 54.000 0.098 0.000 0.834 117 D CB -0.172 40.653 40.800 0.042 0.000 0.955 117 D HN 0.424 nan 8.370 nan 0.000 0.465 118 R N -0.192 120.399 120.500 0.152 0.000 2.175 118 R HA 0.131 4.467 4.340 -0.007 0.000 0.202 118 R C 2.238 178.568 176.300 0.049 0.000 1.018 118 R CA 0.182 56.397 56.100 0.192 0.000 1.029 118 R CB 0.179 30.600 30.300 0.202 0.000 0.959 118 R HN 0.051 nan 8.270 nan 0.000 0.480 119 V N 1.726 121.551 119.914 -0.148 0.000 2.488 119 V HA -0.045 4.071 4.120 -0.007 0.000 0.246 119 V C 1.456 177.449 176.094 -0.169 0.000 1.046 119 V CA 1.093 63.176 62.300 -0.362 0.000 1.053 119 V CB -0.157 31.030 31.823 -1.060 0.000 0.679 119 V HN 0.216 nan 8.190 nan 0.000 0.458 120 L N 2.296 123.502 121.223 -0.029 0.000 2.796 120 L HA 0.205 4.541 4.340 -0.007 0.000 0.235 120 L C 0.659 177.686 176.870 0.263 0.000 1.344 120 L CA -0.562 54.407 54.840 0.214 0.000 1.245 120 L CB -0.634 41.564 42.059 0.231 0.000 1.556 120 L HN 0.492 nan 8.230 nan 0.000 0.423 121 C N -1.144 118.235 119.300 0.130 0.000 2.580 121 C HA 0.275 4.731 4.460 -0.007 0.000 0.371 121 C C 0.727 175.545 174.990 -0.287 0.000 1.308 121 C CA -0.882 58.151 59.018 0.025 0.000 2.428 121 C CB 0.743 28.446 27.740 -0.061 0.000 2.529 121 C HN 0.724 nan 8.230 nan 0.000 0.657 122 Q N 1.041 120.514 119.800 -0.544 0.000 2.289 122 Q HA 0.434 4.770 4.340 -0.007 0.000 0.273 122 Q C 1.170 176.678 176.000 -0.820 0.000 1.029 122 Q CA 1.190 56.238 55.803 -1.260 0.000 0.896 122 Q CB 0.198 28.328 28.738 -1.014 0.000 1.182 122 Q HN 1.551 nan 8.270 nan 0.000 0.385 123 G N 3.401 111.719 108.800 -0.803 0.000 2.352 123 G HA2 -0.299 3.656 3.960 -0.007 0.000 0.204 123 G HA3 -0.299 3.656 3.960 -0.007 0.000 0.204 123 G C 0.122 174.643 174.900 -0.631 0.000 1.004 123 G CA 0.206 45.032 45.100 -0.456 0.000 0.648 123 G HN 0.665 nan 8.290 nan 0.000 0.491 124 F N 1.618 120.993 119.950 -0.958 0.000 2.480 124 F HA 0.682 5.204 4.527 -0.008 0.000 0.280 124 F C 2.355 177.969 175.800 -0.310 0.000 1.002 124 F CA 1.840 59.406 58.000 -0.724 0.000 1.325 124 F CB -0.129 38.404 39.000 -0.779 0.000 1.134 124 F HN 0.280 nan 8.300 nan 0.000 0.646 125 A N -0.250 122.389 122.820 -0.302 0.000 1.997 125 A HA 0.309 4.624 4.320 -0.007 0.000 0.212 125 A C 0.073 177.673 177.584 0.026 0.000 1.178 125 A CA 1.047 52.996 52.037 -0.146 0.000 0.698 125 A CB -0.639 18.508 19.000 0.245 0.000 0.842 125 A HN 0.511 nan 8.150 nan 0.000 0.458 126 F N -3.652 116.209 119.950 -0.149 0.000 2.985 126 F HA 0.805 5.329 4.527 -0.006 0.000 0.322 126 F C -1.692 174.023 175.800 -0.142 0.000 1.187 126 F CA -1.506 56.414 58.000 -0.132 0.000 0.910 126 F CB 0.784 39.791 39.000 0.011 0.000 1.411 126 F HN -0.116 nan 8.300 nan 0.000 0.492 127 D N -0.011 120.343 120.400 -0.076 0.000 2.751 127 D HA 0.157 4.792 4.640 -0.007 0.000 0.236 127 D C 0.294 176.627 176.300 0.055 0.000 1.196 127 D CA -0.176 53.715 54.000 -0.181 0.000 0.741 127 D CB 2.028 42.691 40.800 -0.230 0.000 1.474 127 D HN 0.838 nan 8.370 nan 0.000 0.452 128 I N 3.303 123.924 120.570 0.086 0.000 2.181 128 I HA -0.124 4.041 4.170 -0.007 0.000 0.247 128 I C -1.254 174.829 176.117 -0.058 0.000 1.081 128 I CA 1.842 63.221 61.300 0.131 0.000 1.340 128 I CB -1.168 36.901 38.000 0.116 0.000 1.036 128 I HN 0.332 nan 8.210 nan 0.000 0.417 129 P HA 0.104 nan 4.420 nan 0.000 0.220 129 P C 0.130 177.246 177.300 -0.306 0.000 1.148 129 P CA 1.493 64.494 63.100 -0.164 0.000 0.803 129 P CB -0.123 31.517 31.700 -0.100 0.000 0.782 130 G N -0.668 107.916 108.800 -0.360 0.000 2.413 130 G HA2 0.495 4.451 3.960 -0.007 0.000 0.285 130 G HA3 0.495 4.451 3.960 -0.007 0.000 0.285 130 G C -1.115 173.530 174.900 -0.425 0.000 1.337 130 G CA -0.541 44.281 45.100 -0.463 0.000 1.324 130 G HN -0.023 nan 8.290 nan 0.000 0.611 131 F N 1.540 121.309 119.950 -0.303 0.000 2.679 131 F HA 0.889 5.412 4.527 -0.007 0.000 0.341 131 F C 0.816 176.289 175.800 -0.546 0.000 1.095 131 F CA -2.222 55.367 58.000 -0.685 0.000 1.004 131 F CB 0.072 38.307 39.000 -1.275 0.000 1.388 131 F HN 0.526 nan 8.300 nan 0.000 0.505 132 Y N -0.814 119.212 120.300 -0.456 0.000 2.850 132 Y HA -0.366 4.180 4.550 -0.007 0.000 0.469 132 Y C 1.722 177.441 175.900 -0.301 0.000 1.165 132 Y CA 1.715 59.513 58.100 -0.504 0.000 2.638 132 Y CB -1.775 36.448 38.460 -0.395 0.000 1.196 132 Y HN 0.677 nan 8.280 nan 0.000 0.625 133 D N -0.159 120.276 120.400 0.057 0.000 2.403 133 D HA 0.033 4.669 4.640 -0.007 0.000 0.227 133 D C 0.904 177.201 176.300 -0.005 0.000 0.995 133 D CA 1.405 55.458 54.000 0.088 0.000 0.928 133 D CB -0.228 40.651 40.800 0.132 0.000 0.887 133 D HN 0.333 nan 8.370 nan 0.000 0.529 134 S N -0.850 114.805 115.700 -0.075 0.000 2.846 134 S HA 0.263 4.728 4.470 -0.007 0.000 0.249 134 S C 0.874 175.365 174.600 -0.181 0.000 1.028 134 S CA -0.473 57.641 58.200 -0.142 0.000 1.043 134 S CB 1.247 64.317 63.200 -0.217 0.000 0.990 134 S HN 0.255 nan 8.310 nan 0.000 0.564 135 G N 0.952 109.646 108.800 -0.176 0.000 2.559 135 G HA2 0.270 4.226 3.960 -0.007 0.000 0.235 135 G HA3 0.270 4.226 3.960 -0.007 0.000 0.235 135 G C 0.638 175.425 174.900 -0.189 0.000 1.266 135 G CA -0.382 44.602 45.100 -0.193 0.000 0.847 135 G HN 0.431 nan 8.290 nan 0.000 0.583 136 L N 0.582 121.682 121.223 -0.204 0.000 2.622 136 L HA 0.111 4.447 4.340 -0.007 0.000 0.233 136 L C 1.590 178.275 176.870 -0.309 0.000 1.156 136 L CA 0.394 55.091 54.840 -0.238 0.000 0.866 136 L CB -0.238 41.661 42.059 -0.267 0.000 0.980 136 L HN 0.398 nan 8.230 nan 0.000 0.448 137 L N -0.016 120.993 121.223 -0.356 0.000 2.910 137 L HA 0.148 4.484 4.340 -0.007 0.000 0.252 137 L C 0.647 177.245 176.870 -0.453 0.000 1.195 137 L CA -0.333 54.216 54.840 -0.486 0.000 1.003 137 L CB -0.010 41.618 42.059 -0.718 0.000 1.328 137 L HN 0.335 nan 8.230 nan 0.000 0.540 138 Q N 0.019 119.655 119.800 -0.274 0.000 2.386 138 Q HA 0.304 4.640 4.340 -0.007 0.000 0.282 138 Q C 1.046 176.962 176.000 -0.140 0.000 1.050 138 Q CA 0.655 56.353 55.803 -0.174 0.000 0.918 138 Q CB 0.447 29.123 28.738 -0.103 0.000 1.266 138 Q HN 0.262 nan 8.270 nan 0.000 0.423 139 G N 1.375 110.129 108.800 -0.078 0.000 2.232 139 G HA2 -0.248 3.707 3.960 -0.007 0.000 0.226 139 G HA3 -0.248 3.707 3.960 -0.007 0.000 0.226 139 G C -0.172 174.723 174.900 -0.009 0.000 0.996 139 G CA 0.083 45.161 45.100 -0.035 0.000 0.626 139 G HN 0.536 nan 8.290 nan 0.000 0.509 140 K N 0.152 120.512 120.400 -0.067 0.000 2.098 140 K HA 0.730 5.045 4.320 -0.007 0.000 0.258 140 K C 0.012 176.777 176.600 0.275 0.000 0.973 140 K CA -0.638 55.676 56.287 0.044 0.000 0.898 140 K CB 1.522 33.947 32.500 -0.124 0.000 1.057 140 K HN 0.163 nan 8.250 nan 0.000 0.447 141 L N 1.772 123.221 121.223 0.377 0.000 2.309 141 L HA 0.555 4.891 4.340 -0.007 0.000 0.282 141 L C -0.260 176.832 176.870 0.371 0.000 1.036 141 L CA -0.651 54.406 54.840 0.361 0.000 0.806 141 L CB 1.701 43.907 42.059 0.244 0.000 1.220 141 L HN 0.684 nan 8.230 nan 0.000 0.429 142 A N 4.188 127.139 122.820 0.219 0.000 2.374 142 A HA 0.906 5.222 4.320 -0.007 0.000 0.317 142 A C -1.253 176.354 177.584 0.038 0.000 1.094 142 A CA -0.517 51.503 52.037 -0.028 0.000 0.765 142 A CB 1.760 20.533 19.000 -0.379 0.000 1.268 142 A HN 0.686 nan 8.150 nan 0.000 0.438 143 L N 1.899 123.172 121.223 0.083 0.000 2.526 143 L HA 0.534 4.870 4.340 -0.007 0.000 0.263 143 L C -1.812 175.159 176.870 0.168 0.000 0.943 143 L CA -0.552 54.344 54.840 0.093 0.000 0.859 143 L CB 1.651 43.759 42.059 0.081 0.000 1.313 143 L HN 0.701 nan 8.230 nan 0.000 0.406 144 L N 3.632 124.917 121.223 0.104 0.000 2.265 144 L HA 0.432 4.767 4.340 -0.007 0.000 0.289 144 L C 0.046 176.824 176.870 -0.152 0.000 1.033 144 L CA -0.222 54.676 54.840 0.097 0.000 0.814 144 L CB 1.679 43.822 42.059 0.139 0.000 1.203 144 L HN 0.548 nan 8.230 nan 0.000 0.423 145 S N 3.694 119.213 115.700 -0.302 0.000 2.532 145 S HA 0.469 4.934 4.470 -0.007 0.000 0.318 145 S C -0.719 173.434 174.600 -0.746 0.000 1.083 145 S CA -0.490 57.355 58.200 -0.592 0.000 1.131 145 S CB 0.965 63.725 63.200 -0.733 0.000 0.973 145 S HN 0.377 nan 8.310 nan 0.000 0.468 146 V N 5.388 124.872 119.914 -0.717 0.000 2.715 146 V HA 0.877 4.992 4.120 -0.007 0.000 0.310 146 V C -0.257 175.537 176.094 -0.499 0.000 1.054 146 V CA -0.319 61.503 62.300 -0.797 0.000 0.928 146 V CB 2.205 33.599 31.823 -0.716 0.000 1.007 146 V HN 0.929 nan 8.190 nan 0.000 0.437 147 T N 2.052 116.393 114.554 -0.355 0.000 2.829 147 T HA 0.754 5.099 4.350 -0.007 0.000 0.280 147 T C -0.146 174.450 174.700 -0.174 0.000 0.999 147 T CA -0.078 61.906 62.100 -0.194 0.000 0.983 147 T CB 1.436 70.314 68.868 0.017 0.000 0.968 147 T HN 1.074 nan 8.240 nan 0.000 0.446 148 T N -0.827 113.623 114.554 -0.174 0.000 2.927 148 T HA 0.731 5.077 4.350 -0.007 0.000 0.286 148 T C 1.189 175.899 174.700 0.018 0.000 1.040 148 T CA -0.275 61.775 62.100 -0.084 0.000 1.010 148 T CB 1.490 70.310 68.868 -0.079 0.000 1.177 148 T HN 0.724 nan 8.240 nan 0.000 0.546 149 G N -0.467 108.381 108.800 0.079 0.000 2.645 149 G HA2 0.464 4.419 3.960 -0.007 0.000 0.207 149 G HA3 0.464 4.419 3.960 -0.007 0.000 0.207 149 G C 0.776 175.746 174.900 0.118 0.000 1.145 149 G CA 0.024 45.161 45.100 0.061 0.000 0.831 149 G HN 1.070 nan 8.290 nan 0.000 0.563 150 G N 0.846 109.783 108.800 0.229 0.000 2.483 150 G HA2 0.411 4.367 3.960 -0.007 0.000 0.248 150 G HA3 0.411 4.367 3.960 -0.007 0.000 0.248 150 G C 0.536 175.618 174.900 0.303 0.000 1.248 150 G CA 0.516 45.752 45.100 0.226 0.000 0.838 150 G HN 0.490 nan 8.290 nan 0.000 0.566 151 T N -0.864 113.776 114.554 0.142 0.000 2.900 151 T HA 0.378 4.724 4.350 -0.007 0.000 0.307 151 T C 1.805 176.498 174.700 -0.011 0.000 1.065 151 T CA 0.295 62.443 62.100 0.080 0.000 1.105 151 T CB 1.369 70.232 68.868 -0.009 0.000 0.979 151 T HN 0.969 nan 8.240 nan 0.000 0.544 152 A N 1.025 123.625 122.820 -0.367 0.000 1.997 152 A HA -0.161 4.155 4.320 -0.007 0.000 0.221 152 A C 2.256 179.566 177.584 -0.458 0.000 1.172 152 A CA 2.184 53.567 52.037 -1.091 0.000 0.645 152 A CB -1.151 17.141 19.000 -1.181 0.000 0.813 152 A HN 1.023 nan 8.150 nan 0.000 0.454 153 E N 0.092 120.145 120.200 -0.246 0.000 2.058 153 E HA -0.188 4.157 4.350 -0.007 0.000 0.194 153 E C 1.861 178.389 176.600 -0.120 0.000 0.997 153 E CA 1.978 58.286 56.400 -0.153 0.000 0.801 153 E CB -0.446 29.191 29.700 -0.105 0.000 0.746 153 E HN 0.665 nan 8.360 nan 0.000 0.450 154 M N -0.870 118.659 119.600 -0.118 0.000 2.446 154 M HA -0.120 4.356 4.480 -0.007 0.000 0.263 154 M C 0.499 176.638 176.300 -0.268 0.000 1.066 154 M CA 0.960 56.153 55.300 -0.178 0.000 1.087 154 M CB -0.009 32.460 32.600 -0.218 0.000 1.406 154 M HN 0.067 nan 8.290 nan 0.000 0.459 155 Y N 0.601 120.876 120.300 -0.041 0.000 2.811 155 Y HA 0.175 4.721 4.550 -0.007 0.000 0.330 155 Y C 0.984 176.829 175.900 -0.091 0.000 1.081 155 Y CA -0.672 57.428 58.100 0.000 0.000 1.408 155 Y CB -0.513 38.032 38.460 0.143 0.000 1.235 155 Y HN 0.075 nan 8.280 nan 0.000 0.529 156 T N -4.469 110.074 114.554 -0.017 0.000 2.943 156 T HA 0.281 4.626 4.350 -0.007 0.000 0.284 156 T C 1.125 175.795 174.700 -0.049 0.000 1.015 156 T CA -0.987 61.076 62.100 -0.061 0.000 1.042 156 T CB 1.786 70.611 68.868 -0.071 0.000 1.055 156 T HN 0.143 nan 8.240 nan 0.000 0.500 157 K N 0.355 120.710 120.400 -0.077 0.000 2.286 157 K HA -0.096 4.220 4.320 -0.007 0.000 0.203 157 K C 1.610 178.241 176.600 0.052 0.000 1.045 157 K CA 1.710 57.985 56.287 -0.021 0.000 0.935 157 K CB -0.299 32.187 32.500 -0.022 0.000 0.737 157 K HN 0.870 nan 8.250 nan 0.000 0.460 158 T N -3.128 111.435 114.554 0.016 0.000 3.174 158 T HA 0.251 4.597 4.350 -0.007 0.000 0.269 158 T C 0.534 175.241 174.700 0.012 0.000 1.017 158 T CA -0.528 61.585 62.100 0.022 0.000 0.899 158 T CB 0.868 69.738 68.868 0.004 0.000 1.077 158 T HN 0.085 nan 8.240 nan 0.000 0.552 159 G N 0.912 109.719 108.800 0.011 0.000 2.531 159 G HA2 0.492 4.448 3.960 -0.007 0.000 0.313 159 G HA3 0.492 4.448 3.960 -0.007 0.000 0.313 159 G C 1.102 176.009 174.900 0.012 0.000 1.238 159 G CA -0.234 44.858 45.100 -0.013 0.000 0.994 159 G HN 0.301 nan 8.290 nan 0.000 0.493 160 V N -0.978 118.927 119.914 -0.015 0.000 2.261 160 V HA -0.171 3.945 4.120 -0.007 0.000 0.246 160 V C 2.107 178.243 176.094 0.071 0.000 1.047 160 V CA 1.866 64.174 62.300 0.015 0.000 1.015 160 V CB -0.739 31.078 31.823 -0.009 0.000 0.642 160 V HN 0.532 nan 8.190 nan 0.000 0.446 161 N N 1.444 120.152 118.700 0.014 0.000 2.512 161 N HA 0.225 4.961 4.740 -0.007 0.000 0.183 161 N C 1.129 176.849 175.510 0.350 0.000 1.073 161 N CA 1.208 54.387 53.050 0.214 0.000 0.911 161 N CB 0.071 38.430 38.487 -0.213 0.000 0.964 161 N HN 0.923 nan 8.380 nan 0.000 0.447 162 G N 0.982 109.910 108.800 0.213 0.000 2.757 162 G HA2 -0.242 3.713 3.960 -0.007 0.000 0.638 162 G HA3 -0.242 3.713 3.960 -0.007 0.000 0.638 162 G C -1.047 173.938 174.900 0.141 0.000 1.344 162 G CA -0.468 44.826 45.100 0.324 0.000 0.855 162 G HN 0.303 nan 8.290 nan 0.000 0.537 163 D N -0.290 119.953 120.400 -0.263 0.000 2.425 163 D HA 0.438 5.073 4.640 -0.007 0.000 0.247 163 D C 2.043 178.110 176.300 -0.388 0.000 1.147 163 D CA 1.096 54.812 54.000 -0.473 0.000 0.879 163 D CB 0.879 41.158 40.800 -0.868 0.000 1.179 163 D HN 1.016 nan 8.370 nan 0.000 0.456 164 S N 4.093 119.702 115.700 -0.153 0.000 2.420 164 S HA -0.279 4.187 4.470 -0.007 0.000 0.237 164 S C 1.691 175.748 174.600 -0.904 0.000 1.023 164 S CA 0.800 58.739 58.200 -0.435 0.000 0.991 164 S CB -0.243 62.841 63.200 -0.193 0.000 0.792 164 S HN 0.591 nan 8.310 nan 0.000 0.488 165 R N -0.473 119.691 120.500 -0.559 0.000 2.241 165 R HA -0.019 4.317 4.340 -0.007 0.000 0.224 165 R C 1.703 177.982 176.300 -0.035 0.000 1.101 165 R CA 1.173 57.047 56.100 -0.376 0.000 0.995 165 R CB -0.425 29.543 30.300 -0.553 0.000 0.870 165 R HN 0.498 nan 8.270 nan 0.000 0.463 166 Y N 0.494 120.784 120.300 -0.016 0.000 2.133 166 Y HA -0.209 4.337 4.550 -0.007 0.000 0.287 166 Y C 2.076 178.194 175.900 0.363 0.000 1.134 166 Y CA 0.743 59.034 58.100 0.319 0.000 1.133 166 Y CB -1.050 37.603 38.460 0.322 0.000 0.987 166 Y HN 0.087 nan 8.280 nan 0.000 0.502 167 F N -1.419 118.809 119.950 0.464 0.000 2.604 167 F HA 0.088 4.611 4.527 -0.008 0.000 0.298 167 F C 1.478 177.492 175.800 0.357 0.000 1.131 167 F CA 0.484 58.711 58.000 0.379 0.000 1.457 167 F CB -1.460 37.622 39.000 0.136 0.000 1.095 167 F HN -0.065 nan 8.300 nan 0.000 0.574 168 L N -0.454 120.831 121.223 0.103 0.000 2.313 168 L HA -0.110 4.226 4.340 -0.007 0.000 0.214 168 L C 2.544 179.697 176.870 0.472 0.000 1.119 168 L CA 0.507 55.516 54.840 0.281 0.000 0.809 168 L CB -0.697 41.444 42.059 0.137 0.000 0.933 168 L HN 0.528 nan 8.230 nan 0.000 0.449 169 W N 3.045 124.553 121.300 0.347 0.000 2.315 169 W HA -0.182 4.474 4.660 -0.007 0.000 0.323 169 W C -0.832 175.810 176.519 0.205 0.000 1.233 169 W CA 1.670 59.119 57.345 0.173 0.000 1.267 169 W CB -1.431 28.172 29.460 0.238 0.000 1.160 169 W HN 0.088 nan 8.180 nan 0.000 0.474 170 P HA -0.165 nan 4.420 nan 0.000 0.221 170 P C 1.711 179.004 177.300 -0.012 0.000 1.145 170 P CA 1.888 65.036 63.100 0.081 0.000 0.795 170 P CB -0.311 31.522 31.700 0.223 0.000 0.775 171 L N -1.612 119.649 121.223 0.064 0.000 2.185 171 L HA -0.007 4.328 4.340 -0.007 0.000 0.198 171 L C 2.596 179.450 176.870 -0.028 0.000 1.079 171 L CA 0.925 55.761 54.840 -0.006 0.000 0.780 171 L CB -0.940 41.147 42.059 0.047 0.000 0.955 171 L HN -0.098 nan 8.230 nan 0.000 0.462 172 Q N -0.559 119.279 119.800 0.064 0.000 1.990 172 Q HA -0.238 4.098 4.340 -0.007 0.000 0.200 172 Q C 2.082 178.118 176.000 0.061 0.000 0.980 172 Q CA 2.056 57.903 55.803 0.073 0.000 0.832 172 Q CB -0.203 28.635 28.738 0.166 0.000 0.897 172 Q HN 0.499 nan 8.270 nan 0.000 0.427 173 H N -0.287 118.698 119.070 -0.141 0.000 2.276 173 H HA 0.027 4.579 4.556 -0.007 0.000 0.307 173 H C 2.081 177.293 175.328 -0.193 0.000 1.061 173 H CA 1.698 57.596 56.048 -0.249 0.000 1.336 173 H CB -0.490 28.647 29.762 -1.043 0.000 1.396 173 H HN 0.255 nan 8.280 nan 0.000 0.503 174 G N -1.288 107.297 108.800 -0.359 0.000 2.475 174 G HA2 -0.245 3.711 3.960 -0.007 0.000 0.220 174 G HA3 -0.245 3.711 3.960 -0.007 0.000 0.220 174 G C 1.266 175.962 174.900 -0.339 0.000 1.125 174 G CA 1.595 46.505 45.100 -0.316 0.000 0.755 174 G HN 0.507 nan 8.290 nan 0.000 0.565 175 T N 0.054 114.483 114.554 -0.208 0.000 3.391 175 T HA 0.204 4.550 4.350 -0.007 0.000 0.233 175 T C 2.350 177.059 174.700 0.015 0.000 0.960 175 T CA 0.123 62.136 62.100 -0.145 0.000 1.342 175 T CB -0.300 68.485 68.868 -0.137 0.000 1.124 175 T HN 0.056 nan 8.240 nan 0.000 0.396 176 L N 0.966 122.202 121.223 0.023 0.000 1.944 176 L HA -0.201 4.135 4.340 -0.007 0.000 0.218 176 L C 2.664 179.725 176.870 0.318 0.000 1.075 176 L CA 2.063 56.992 54.840 0.147 0.000 0.767 176 L CB -0.890 41.168 42.059 -0.001 0.000 0.890 176 L HN 0.497 nan 8.230 nan 0.000 0.434 177 H N -0.707 118.418 119.070 0.093 0.000 2.390 177 H HA -0.275 4.277 4.556 -0.007 0.000 0.298 177 H C 2.268 177.627 175.328 0.052 0.000 1.106 177 H CA 1.768 57.877 56.048 0.101 0.000 1.297 177 H CB 0.030 29.819 29.762 0.045 0.000 1.375 177 H HN 0.275 nan 8.280 nan 0.000 0.509 178 F N 0.852 120.577 119.950 -0.374 0.000 2.202 178 F HA -0.209 4.314 4.527 -0.008 0.000 0.301 178 F C 2.156 177.744 175.800 -0.353 0.000 1.082 178 F CA 1.347 58.870 58.000 -0.795 0.000 1.313 178 F CB -0.311 38.190 39.000 -0.831 0.000 1.024 178 F HN 0.215 nan 8.300 nan 0.000 0.495 179 C N 0.326 119.646 119.300 0.033 0.000 2.673 179 C HA 0.470 4.925 4.460 -0.007 0.000 0.274 179 C C 1.771 176.701 174.990 -0.100 0.000 1.276 179 C CA 0.552 59.590 59.018 0.033 0.000 1.701 179 C CB -0.969 26.907 27.740 0.227 0.000 1.836 179 C HN 0.838 nan 8.230 nan 0.000 0.596 180 G N 0.026 108.795 108.800 -0.053 0.000 2.159 180 G HA2 -0.222 3.734 3.960 -0.007 0.000 0.227 180 G HA3 -0.222 3.734 3.960 -0.007 0.000 0.227 180 G C -0.087 174.811 174.900 -0.003 0.000 0.986 180 G CA -0.545 44.522 45.100 -0.054 0.000 0.651 180 G HN 0.378 nan 8.290 nan 0.000 0.523 181 F N 0.708 120.719 119.950 0.102 0.000 2.471 181 F HA 0.551 5.074 4.527 -0.007 0.000 0.353 181 F C 1.045 176.911 175.800 0.111 0.000 1.113 181 F CA 0.043 58.111 58.000 0.112 0.000 1.262 181 F CB 0.955 40.033 39.000 0.131 0.000 1.146 181 F HN -0.158 nan 8.300 nan 0.000 0.578 182 K N 2.727 123.317 120.400 0.316 0.000 2.206 182 K HA 0.301 4.617 4.320 -0.007 0.000 0.268 182 K C -1.039 175.643 176.600 0.137 0.000 1.111 182 K CA -0.211 56.176 56.287 0.166 0.000 0.955 182 K CB 0.385 32.959 32.500 0.123 0.000 1.406 182 K HN 0.288 nan 8.250 nan 0.000 0.427 183 V N 5.164 125.118 119.914 0.067 0.000 2.493 183 V HA -0.025 4.090 4.120 -0.007 0.000 0.292 183 V C 0.746 176.794 176.094 -0.077 0.000 1.016 183 V CA 0.043 62.336 62.300 -0.013 0.000 1.097 183 V CB -0.260 31.510 31.823 -0.089 0.000 0.947 183 V HN 0.551 nan 8.190 nan 0.000 0.479 184 L N 3.821 125.018 121.223 -0.043 0.000 2.454 184 L HA 0.612 4.947 4.340 -0.007 0.000 0.256 184 L C 0.928 177.744 176.870 -0.091 0.000 1.136 184 L CA -0.637 54.170 54.840 -0.054 0.000 0.804 184 L CB 0.801 42.852 42.059 -0.014 0.000 1.181 184 L HN 0.726 nan 8.230 nan 0.000 0.469 185 A N 2.586 125.366 122.820 -0.067 0.000 2.524 185 A HA 0.297 4.612 4.320 -0.007 0.000 0.250 185 A C -2.099 175.481 177.584 -0.007 0.000 1.078 185 A CA -0.921 51.094 52.037 -0.037 0.000 0.761 185 A CB -0.767 18.252 19.000 0.031 0.000 1.012 185 A HN 0.416 nan 8.150 nan 0.000 0.500 186 P HA 0.088 nan 4.420 nan 0.000 0.269 186 P C -0.762 176.495 177.300 -0.073 0.000 1.215 186 P CA 0.015 63.095 63.100 -0.033 0.000 0.780 186 P CB 0.615 32.312 31.700 -0.006 0.000 0.898 187 Q N 2.120 121.806 119.800 -0.190 0.000 2.394 187 Q HA 0.463 4.798 4.340 -0.007 0.000 0.259 187 Q C -1.102 174.664 176.000 -0.389 0.000 1.021 187 Q CA -0.229 55.402 55.803 -0.287 0.000 0.805 187 Q CB -0.110 28.290 28.738 -0.563 0.000 1.226 187 Q HN 0.336 nan 8.270 nan 0.000 0.476 188 I N 2.484 122.844 120.570 -0.350 0.000 2.355 188 I HA 0.337 4.503 4.170 -0.007 0.000 0.288 188 I C -0.285 175.515 176.117 -0.527 0.000 0.999 188 I CA -0.674 60.299 61.300 -0.545 0.000 1.163 188 I CB 1.995 39.507 38.000 -0.813 0.000 1.316 188 I HN 0.470 nan 8.210 nan 0.000 0.454 189 S N 6.539 121.996 115.700 -0.404 0.000 3.170 189 S HA 0.375 4.841 4.470 -0.007 0.000 0.257 189 S C -0.109 174.360 174.600 -0.219 0.000 1.284 189 S CA -0.561 57.535 58.200 -0.173 0.000 0.973 189 S CB -0.528 62.761 63.200 0.149 0.000 1.330 189 S HN 0.264 nan 8.310 nan 0.000 0.493 190 F N 2.283 122.182 119.950 -0.084 0.000 2.612 190 F HA 0.124 4.647 4.527 -0.007 0.000 0.389 190 F C 1.344 177.084 175.800 -0.100 0.000 1.055 190 F CA 0.013 57.969 58.000 -0.072 0.000 1.232 190 F CB -0.172 38.813 39.000 -0.025 0.000 1.044 190 F HN 0.696 nan 8.300 nan 0.000 0.560 191 A N 4.733 127.620 122.820 0.111 0.000 2.103 191 A HA -0.201 4.115 4.320 -0.007 0.000 0.269 191 A C -1.371 176.138 177.584 -0.126 0.000 1.346 191 A CA 0.323 52.365 52.037 0.009 0.000 0.755 191 A CB -1.286 17.747 19.000 0.056 0.000 1.146 191 A HN 0.620 nan 8.150 nan 0.000 0.330 192 P HA -0.142 nan 4.420 nan 0.000 0.221 192 P C 1.097 178.203 177.300 -0.323 0.000 1.150 192 P CA 1.408 64.173 63.100 -0.557 0.000 0.800 192 P CB 0.174 31.152 31.700 -1.203 0.000 0.787 193 E N -0.060 120.030 120.200 -0.182 0.000 2.106 193 E HA -0.081 4.265 4.350 -0.007 0.000 0.192 193 E C 2.222 178.779 176.600 -0.073 0.000 0.984 193 E CA 0.839 57.182 56.400 -0.095 0.000 0.806 193 E CB -0.400 29.272 29.700 -0.047 0.000 0.750 193 E HN 0.293 nan 8.360 nan 0.000 0.458 194 I N 1.366 121.896 120.570 -0.067 0.000 2.286 194 I HA -0.106 4.060 4.170 -0.007 0.000 0.245 194 I C 1.524 177.611 176.117 -0.050 0.000 1.104 194 I CA -0.065 61.208 61.300 -0.044 0.000 1.397 194 I CB -0.326 37.658 38.000 -0.026 0.000 1.072 194 I HN -0.007 nan 8.210 nan 0.000 0.417 195 A N 0.951 123.726 122.820 -0.075 0.000 2.433 195 A HA 0.244 4.560 4.320 -0.007 0.000 0.250 195 A C 0.647 178.198 177.584 -0.056 0.000 1.113 195 A CA 0.304 52.300 52.037 -0.068 0.000 0.794 195 A CB 0.020 18.960 19.000 -0.100 0.000 1.067 195 A HN 0.415 nan 8.150 nan 0.000 0.510 196 S N -1.405 114.274 115.700 -0.035 0.000 2.747 196 S HA 0.400 4.866 4.470 -0.007 0.000 0.300 196 S C 0.705 175.301 174.600 -0.006 0.000 1.121 196 S CA -0.300 57.889 58.200 -0.018 0.000 0.995 196 S CB 1.114 64.309 63.200 -0.008 0.000 1.113 196 S HN 0.644 nan 8.310 nan 0.000 0.547 197 E N 1.080 121.284 120.200 0.006 0.000 2.114 197 E HA -0.227 4.119 4.350 -0.007 0.000 0.199 197 E C 1.755 178.373 176.600 0.030 0.000 1.008 197 E CA 2.080 58.494 56.400 0.023 0.000 0.810 197 E CB -0.364 29.348 29.700 0.021 0.000 0.739 197 E HN 0.780 nan 8.360 nan 0.000 0.456 198 E N 0.693 120.905 120.200 0.020 0.000 2.031 198 E HA -0.178 4.168 4.350 -0.007 0.000 0.193 198 E C 2.091 178.709 176.600 0.030 0.000 0.994 198 E CA 1.383 57.797 56.400 0.023 0.000 0.800 198 E CB -0.200 29.509 29.700 0.015 0.000 0.752 198 E HN 0.343 nan 8.360 nan 0.000 0.447 199 E N 0.671 120.883 120.200 0.019 0.000 2.077 199 E HA -0.160 4.185 4.350 -0.007 0.000 0.193 199 E C 2.235 178.858 176.600 0.038 0.000 0.989 199 E CA 0.890 57.301 56.400 0.019 0.000 0.800 199 E CB -0.124 29.574 29.700 -0.004 0.000 0.746 199 E HN 0.142 nan 8.360 nan 0.000 0.452 200 R N 0.804 121.323 120.500 0.031 0.000 2.073 200 R HA -0.068 4.268 4.340 -0.007 0.000 0.234 200 R C 2.283 178.711 176.300 0.213 0.000 1.134 200 R CA 0.932 57.090 56.100 0.098 0.000 0.952 200 R CB -0.038 30.301 30.300 0.065 0.000 0.850 200 R HN -0.043 nan 8.270 nan 0.000 0.433 201 K N -0.148 120.330 120.400 0.130 0.000 2.152 201 K HA -0.078 4.237 4.320 -0.007 0.000 0.206 201 K C 2.015 178.676 176.600 0.100 0.000 1.048 201 K CA 1.457 57.808 56.287 0.107 0.000 0.933 201 K CB -0.423 32.115 32.500 0.064 0.000 0.721 201 K HN 0.351 nan 8.250 nan 0.000 0.447 202 G N 0.733 109.589 108.800 0.094 0.000 2.421 202 G HA2 -0.183 3.773 3.960 -0.007 0.000 0.217 202 G HA3 -0.183 3.773 3.960 -0.007 0.000 0.217 202 G C 1.599 176.567 174.900 0.112 0.000 1.143 202 G CA 0.311 45.460 45.100 0.083 0.000 0.784 202 G HN 0.169 nan 8.290 nan 0.000 0.541 203 M N 0.839 120.537 119.600 0.163 0.000 2.099 203 M HA -0.039 4.436 4.480 -0.007 0.000 0.262 203 M C 2.810 179.234 176.300 0.206 0.000 1.067 203 M CA 1.516 56.943 55.300 0.212 0.000 1.124 203 M CB -0.540 32.265 32.600 0.342 0.000 1.353 203 M HN 0.185 nan 8.290 nan 0.000 0.410 204 V N -1.491 118.537 119.914 0.191 0.000 2.720 204 V HA -0.100 4.015 4.120 -0.007 0.000 0.256 204 V C 2.288 178.452 176.094 0.116 0.000 1.082 204 V CA 1.659 64.014 62.300 0.092 0.000 1.101 204 V CB -1.642 30.173 31.823 -0.013 0.000 0.693 204 V HN 0.368 nan 8.190 nan 0.000 0.479 205 A N 0.751 123.630 122.820 0.099 0.000 1.897 205 A HA 0.237 4.553 4.320 -0.007 0.000 0.215 205 A C 2.493 180.121 177.584 0.074 0.000 1.181 205 A CA 1.854 53.929 52.037 0.063 0.000 0.620 205 A CB -0.998 18.032 19.000 0.051 0.000 0.821 205 A HN 0.913 nan 8.150 nan 0.000 0.443 206 A N -1.322 121.564 122.820 0.109 0.000 1.933 206 A HA -0.171 4.145 4.320 -0.007 0.000 0.218 206 A C 2.101 179.795 177.584 0.182 0.000 1.175 206 A CA 1.216 53.322 52.037 0.115 0.000 0.628 206 A CB -0.940 18.130 19.000 0.115 0.000 0.814 206 A HN 0.847 nan 8.150 nan 0.000 0.444 207 W N 1.678 122.950 121.300 -0.046 0.000 2.333 207 W HA -0.277 4.378 4.660 -0.008 0.000 0.316 207 W C 2.497 178.963 176.519 -0.089 0.000 1.215 207 W CA 1.993 59.290 57.345 -0.079 0.000 1.278 207 W CB -0.068 29.326 29.460 -0.111 0.000 1.154 207 W HN 0.515 nan 8.180 nan 0.000 0.486 208 S N 0.346 115.981 115.700 -0.108 0.000 2.383 208 S HA -0.250 4.215 4.470 -0.007 0.000 0.227 208 S C 1.566 176.046 174.600 -0.200 0.000 1.026 208 S CA 1.402 59.439 58.200 -0.272 0.000 0.981 208 S CB -0.807 62.297 63.200 -0.160 0.000 0.818 208 S HN 0.477 nan 8.310 nan 0.000 0.472 209 Q N 0.966 120.711 119.800 -0.091 0.000 2.084 209 Q HA -0.064 4.272 4.340 -0.007 0.000 0.202 209 Q C 2.489 178.435 176.000 -0.090 0.000 0.978 209 Q CA 1.469 57.232 55.803 -0.067 0.000 0.844 209 Q CB -0.220 28.508 28.738 -0.016 0.000 0.898 209 Q HN 0.633 nan 8.270 nan 0.000 0.426 210 R N 0.725 121.176 120.500 -0.082 0.000 2.115 210 R HA -0.082 4.253 4.340 -0.007 0.000 0.230 210 R C 1.931 178.097 176.300 -0.224 0.000 1.111 210 R CA 0.762 56.808 56.100 -0.091 0.000 0.976 210 R CB -0.109 30.203 30.300 0.020 0.000 0.870 210 R HN 0.250 nan 8.270 nan 0.000 0.445 211 L N 0.860 121.851 121.223 -0.386 0.000 2.450 211 L HA -0.136 4.199 4.340 -0.007 0.000 0.224 211 L C 2.082 178.745 176.870 -0.344 0.000 1.149 211 L CA 0.969 55.507 54.840 -0.503 0.000 0.816 211 L CB -0.204 41.436 42.059 -0.698 0.000 0.932 211 L HN 0.355 nan 8.230 nan 0.000 0.449 212 Q N -0.664 119.002 119.800 -0.223 0.000 2.245 212 Q HA -0.087 4.249 4.340 -0.007 0.000 0.201 212 Q C 1.400 177.344 176.000 -0.093 0.000 0.955 212 Q CA 1.696 57.420 55.803 -0.131 0.000 0.870 212 Q CB 0.134 28.820 28.738 -0.086 0.000 0.945 212 Q HN 0.541 nan 8.270 nan 0.000 0.461 213 T N -2.740 111.742 114.554 -0.121 0.000 3.231 213 T HA 0.176 4.521 4.350 -0.007 0.000 0.292 213 T C 1.281 175.910 174.700 -0.119 0.000 1.001 213 T CA -0.260 61.799 62.100 -0.068 0.000 0.920 213 T CB -0.145 68.706 68.868 -0.028 0.000 1.140 213 T HN 0.098 nan 8.240 nan 0.000 0.525 214 I N -1.294 119.099 120.570 -0.295 0.000 2.335 214 I HA 0.036 4.201 4.170 -0.007 0.000 0.251 214 I C 1.870 177.821 176.117 -0.276 0.000 1.129 214 I CA 0.703 61.782 61.300 -0.369 0.000 1.402 214 I CB -1.329 36.295 38.000 -0.626 0.000 1.069 214 I HN 0.333 nan 8.210 nan 0.000 0.424 215 W N 0.888 122.173 121.300 -0.025 0.000 2.699 215 W HA -0.001 4.655 4.660 -0.007 0.000 0.249 215 W C 2.282 178.796 176.519 -0.008 0.000 1.280 215 W CA 0.021 57.358 57.345 -0.014 0.000 1.345 215 W CB -0.166 29.283 29.460 -0.019 0.000 1.128 215 W HN 0.003 nan 8.180 nan 0.000 0.642 216 K N 0.581 121.073 120.400 0.155 0.000 2.334 216 K HA 0.049 4.364 4.320 -0.007 0.000 0.195 216 K C 0.419 177.054 176.600 0.058 0.000 1.045 216 K CA 0.272 56.618 56.287 0.097 0.000 1.004 216 K CB 0.106 32.645 32.500 0.065 0.000 0.837 216 K HN -0.002 nan 8.250 nan 0.000 0.510 217 E N 1.234 121.451 120.200 0.029 0.000 2.436 217 E HA -0.038 4.308 4.350 -0.007 0.000 0.262 217 E C -0.644 175.973 176.600 0.028 0.000 1.063 217 E CA 0.480 56.888 56.400 0.013 0.000 0.944 217 E CB 0.525 30.215 29.700 -0.017 0.000 0.950 217 E HN 0.156 nan 8.360 nan 0.000 0.444 218 E N 2.418 122.629 120.200 0.019 0.000 2.197 218 E HA 0.214 4.559 4.350 -0.007 0.000 0.281 218 E C -2.271 174.327 176.600 -0.003 0.000 0.995 218 E CA -2.061 54.350 56.400 0.017 0.000 0.808 218 E CB 0.905 30.615 29.700 0.017 0.000 1.093 218 E HN 0.216 nan 8.360 nan 0.000 0.394 219 P HA -0.035 nan 4.420 nan 0.000 0.264 219 P C -0.485 176.761 177.300 -0.089 0.000 1.193 219 P CA -0.147 62.933 63.100 -0.034 0.000 0.763 219 P CB 0.321 32.016 31.700 -0.009 0.000 0.810 220 I N 6.254 126.719 120.570 -0.175 0.000 2.692 220 I HA 0.092 4.258 4.170 -0.007 0.000 0.284 220 I C -1.761 174.156 176.117 -0.332 0.000 1.159 220 I CA -2.386 58.722 61.300 -0.320 0.000 1.423 220 I CB 0.094 37.726 38.000 -0.612 0.000 1.380 220 I HN 0.331 nan 8.210 nan 0.000 0.580 221 P HA 0.032 nan 4.420 nan 0.000 0.260 221 P C -0.410 176.774 177.300 -0.194 0.000 1.651 221 P CA -0.318 62.693 63.100 -0.148 0.000 1.139 221 P CB -0.233 31.471 31.700 0.006 0.000 1.756 222 C N 4.981 124.129 119.300 -0.254 0.000 2.669 222 C HA 0.207 4.663 4.460 -0.007 0.000 0.380 222 C C 1.058 176.150 174.990 0.169 0.000 1.145 222 C CA 0.475 59.428 59.018 -0.109 0.000 1.349 222 C CB -2.282 25.296 27.740 -0.271 0.000 1.941 222 C HN 0.662 nan 8.230 nan 0.000 0.559 223 T N 0.838 115.618 114.554 0.376 0.000 2.901 223 T HA 0.623 4.968 4.350 -0.007 0.000 0.293 223 T C 0.835 175.858 174.700 0.539 0.000 1.084 223 T CA -0.084 62.263 62.100 0.411 0.000 1.008 223 T CB 1.595 70.651 68.868 0.315 0.000 1.170 223 T HN 0.446 nan 8.240 nan 0.000 0.509 224 A N -0.259 122.781 122.820 0.367 0.000 2.019 224 A HA -0.077 4.238 4.320 -0.007 0.000 0.219 224 A C 2.047 179.747 177.584 0.193 0.000 1.164 224 A CA 1.845 53.953 52.037 0.117 0.000 0.644 224 A CB -1.466 17.565 19.000 0.051 0.000 0.805 224 A HN 1.066 nan 8.150 nan 0.000 0.449 225 H N -2.954 116.220 119.070 0.173 0.000 2.333 225 H HA -0.200 4.352 4.556 -0.007 0.000 0.302 225 H C 2.010 177.422 175.328 0.141 0.000 1.075 225 H CA 1.473 57.605 56.048 0.140 0.000 1.348 225 H CB -0.202 29.640 29.762 0.133 0.000 1.393 225 H HN 0.705 nan 8.280 nan 0.000 0.509 226 W N 1.646 122.935 121.300 -0.018 0.000 2.338 226 W HA -0.227 4.429 4.660 -0.007 0.000 0.304 226 W C 2.015 178.397 176.519 -0.229 0.000 1.212 226 W CA 2.355 59.591 57.345 -0.182 0.000 1.264 226 W CB -0.241 29.130 29.460 -0.148 0.000 1.142 226 W HN 0.371 nan 8.180 nan 0.000 0.512 227 H N -1.717 117.335 119.070 -0.031 0.000 2.268 227 H HA -0.025 4.527 4.556 -0.007 0.000 0.304 227 H C 1.725 176.777 175.328 -0.460 0.000 1.064 227 H CA 2.595 58.409 56.048 -0.391 0.000 1.316 227 H CB -1.088 28.296 29.762 -0.631 0.000 1.386 227 H HN 0.119 nan 8.280 nan 0.000 0.496 228 F N -0.016 120.044 119.950 0.183 0.000 2.437 228 F HA 0.285 4.807 4.527 -0.007 0.000 0.288 228 F C 1.976 177.837 175.800 0.102 0.000 1.085 228 F CA 0.224 58.328 58.000 0.174 0.000 1.430 228 F CB -0.857 38.159 39.000 0.027 0.000 1.120 228 F HN 0.148 nan 8.300 nan 0.000 0.556 229 G N -0.222 108.727 108.800 0.248 0.000 2.593 229 G HA2 0.319 4.274 3.960 -0.007 0.000 0.279 229 G HA3 0.319 4.274 3.960 -0.007 0.000 0.279 229 G C -0.682 174.291 174.900 0.121 0.000 1.329 229 G CA 0.216 45.485 45.100 0.283 0.000 1.036 229 G HN 0.267 nan 8.290 nan 0.000 0.555 230 Q N 0.000 119.909 119.800 0.181 0.000 2.315 230 Q HA 0.000 4.336 4.340 -0.007 0.000 0.214 230 Q CA 0.000 55.842 55.803 0.065 0.000 1.022 230 Q CB 0.000 28.766 28.738 0.046 0.000 1.108 230 Q HN 0.000 nan 8.270 nan 0.000 0.481