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 1xi2_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 0.000 177.482 177.584 -0.170 0.000 1.274 1 A CA 0.000 51.970 52.037 -0.111 0.000 0.836 1 A CB 0.000 18.938 19.000 -0.103 0.000 0.831 2 G N 0.575 109.280 108.800 -0.158 0.000 2.653 2 G HA2 0.537 4.495 3.960 -0.003 0.000 0.265 2 G HA3 0.537 4.495 3.960 -0.003 0.000 0.265 2 G C -0.322 174.414 174.900 -0.274 0.000 1.237 2 G CA -0.152 44.824 45.100 -0.207 0.000 0.946 2 G HN 0.355 nan 8.290 nan 0.000 0.522 3 K N -0.253 119.949 120.400 -0.331 0.000 2.477 3 K HA 0.403 4.721 4.320 -0.003 0.000 0.255 3 K C -0.701 175.823 176.600 -0.127 0.000 0.952 3 K CA -0.689 55.385 56.287 -0.355 0.000 0.826 3 K CB 2.648 34.577 32.500 -0.952 0.000 1.331 3 K HN 0.471 nan 8.250 nan 0.000 0.437 4 K N 1.144 121.537 120.400 -0.013 0.000 2.221 4 K HA 0.578 4.896 4.320 -0.003 0.000 0.258 4 K C -0.706 175.985 176.600 0.152 0.000 0.944 4 K CA -0.870 55.455 56.287 0.062 0.000 0.823 4 K CB 1.937 34.470 32.500 0.055 0.000 1.113 4 K HN 0.178 nan 8.250 nan 0.000 0.431 5 V N 3.711 123.709 119.914 0.140 0.000 2.656 5 V HA 0.390 4.508 4.120 -0.003 0.000 0.307 5 V C -1.079 175.054 176.094 0.064 0.000 1.051 5 V CA -1.042 61.340 62.300 0.138 0.000 0.893 5 V CB 1.749 33.660 31.823 0.146 0.000 0.999 5 V HN 0.559 nan 8.190 nan 0.000 0.426 6 L N 6.092 127.334 121.223 0.030 0.000 2.333 6 L HA 0.691 5.029 4.340 -0.003 0.000 0.280 6 L C -0.794 175.998 176.870 -0.129 0.000 1.004 6 L CA 0.082 54.908 54.840 -0.022 0.000 0.820 6 L CB 1.325 43.392 42.059 0.012 0.000 1.247 6 L HN 0.571 nan 8.230 nan 0.000 0.416 7 I N 6.029 126.522 120.570 -0.127 0.000 2.355 7 I HA 0.340 4.508 4.170 -0.003 0.000 0.288 7 I C -0.682 175.303 176.117 -0.220 0.000 0.999 7 I CA -0.881 60.317 61.300 -0.169 0.000 1.163 7 I CB 1.739 39.696 38.000 -0.073 0.000 1.316 7 I HN 0.272 nan 8.210 nan 0.000 0.454 8 V N 7.232 126.894 119.914 -0.421 0.000 2.348 8 V HA 0.163 4.281 4.120 -0.003 0.000 0.270 8 V C -0.594 175.397 176.094 -0.172 0.000 1.037 8 V CA -0.556 61.455 62.300 -0.481 0.000 0.872 8 V CB 0.585 31.804 31.823 -1.006 0.000 1.002 8 V HN 0.470 nan 8.190 nan 0.000 0.464 9 Y N 4.512 124.694 120.300 -0.195 0.000 2.341 9 Y HA 0.699 5.247 4.550 -0.003 0.000 0.337 9 Y C 0.129 176.017 175.900 -0.021 0.000 1.014 9 Y CA -1.132 56.934 58.100 -0.057 0.000 1.111 9 Y CB 1.664 40.112 38.460 -0.020 0.000 1.194 9 Y HN 0.592 nan 8.280 nan 0.000 0.462 10 A N 6.680 129.254 122.820 -0.411 0.000 2.978 10 A HA 0.410 4.728 4.320 -0.003 0.000 0.341 10 A C -1.528 175.945 177.584 -0.184 0.000 1.105 10 A CA -0.325 51.506 52.037 -0.342 0.000 0.819 10 A CB -0.242 18.606 19.000 -0.253 0.000 1.080 10 A HN 0.834 nan 8.150 nan 0.000 0.476 11 H N 0.552 119.351 119.070 -0.453 0.000 2.974 11 H HA 0.280 4.834 4.556 -0.004 0.000 0.366 11 H C -0.034 175.157 175.328 -0.229 0.000 1.155 11 H CA -0.250 55.641 56.048 -0.262 0.000 1.186 11 H CB 1.957 31.568 29.762 -0.250 0.000 1.799 11 H HN 0.475 nan 8.280 nan 0.000 0.541 12 Q N 1.374 120.909 119.800 -0.442 0.000 2.311 12 Q HA -0.006 4.332 4.340 -0.003 0.000 0.203 12 Q C -0.018 176.020 176.000 0.063 0.000 0.954 12 Q CA 0.737 56.323 55.803 -0.362 0.000 0.885 12 Q CB 0.505 28.890 28.738 -0.587 0.000 0.963 12 Q HN 0.348 nan 8.270 nan 0.000 0.471 13 E N 0.302 120.716 120.200 0.355 0.000 2.129 13 E HA 0.194 4.542 4.350 -0.003 0.000 0.268 13 E C -2.171 174.523 176.600 0.157 0.000 0.900 13 E CA -2.682 53.847 56.400 0.215 0.000 0.755 13 E CB 1.258 31.076 29.700 0.196 0.000 1.117 13 E HN -0.187 nan 8.360 nan 0.000 0.410 14 P HA -0.130 nan 4.420 nan 0.000 0.218 14 P C 0.076 177.393 177.300 0.028 0.000 1.148 14 P CA 1.321 64.478 63.100 0.094 0.000 0.822 14 P CB 0.267 32.009 31.700 0.071 0.000 0.784 15 K N -0.245 120.169 120.400 0.023 0.000 2.487 15 K HA 0.085 4.403 4.320 -0.003 0.000 0.192 15 K C 0.933 177.527 176.600 -0.011 0.000 1.027 15 K CA 0.057 56.348 56.287 0.007 0.000 1.054 15 K CB -0.177 32.335 32.500 0.020 0.000 0.824 15 K HN 0.265 nan 8.250 nan 0.000 0.510 16 S N -0.280 115.379 115.700 -0.069 0.000 2.608 16 S HA 0.044 4.512 4.470 -0.003 0.000 0.261 16 S C 0.909 175.468 174.600 -0.069 0.000 1.314 16 S CA -0.696 57.416 58.200 -0.147 0.000 0.992 16 S CB 0.397 63.209 63.200 -0.646 0.000 0.935 16 S HN 0.187 nan 8.310 nan 0.000 0.564 17 F N 1.514 121.366 119.950 -0.163 0.000 2.171 17 F HA -0.051 4.474 4.527 -0.003 0.000 0.300 17 F C 2.258 177.996 175.800 -0.104 0.000 1.090 17 F CA 1.703 59.642 58.000 -0.100 0.000 1.293 17 F CB -0.631 38.326 39.000 -0.073 0.000 1.013 17 F HN 0.633 nan 8.300 nan 0.000 0.486 18 N N 0.285 118.939 118.700 -0.076 0.000 2.120 18 N HA -0.144 4.593 4.740 -0.003 0.000 0.188 18 N C 2.111 177.635 175.510 0.024 0.000 1.024 18 N CA 1.318 54.347 53.050 -0.034 0.000 0.852 18 N CB -0.763 37.783 38.487 0.100 0.000 1.003 18 N HN 0.450 nan 8.380 nan 0.000 0.424 19 G N 0.312 109.104 108.800 -0.014 0.000 2.422 19 G HA2 -0.195 3.762 3.960 -0.003 0.000 0.218 19 G HA3 -0.195 3.762 3.960 -0.003 0.000 0.218 19 G C 1.755 176.558 174.900 -0.162 0.000 1.146 19 G CA 0.796 45.864 45.100 -0.053 0.000 0.769 19 G HN 0.247 nan 8.290 nan 0.000 0.547 20 S N 0.335 115.929 115.700 -0.177 0.000 2.383 20 S HA 0.031 4.499 4.470 -0.003 0.000 0.227 20 S C 2.285 176.766 174.600 -0.197 0.000 1.026 20 S CA 0.661 58.745 58.200 -0.193 0.000 0.981 20 S CB -0.191 62.871 63.200 -0.229 0.000 0.818 20 S HN 0.312 nan 8.310 nan 0.000 0.472 21 L N 1.354 122.416 121.223 -0.268 0.000 2.093 21 L HA -0.065 4.273 4.340 -0.003 0.000 0.208 21 L C 2.703 179.615 176.870 0.069 0.000 1.085 21 L CA 1.038 55.810 54.840 -0.112 0.000 0.755 21 L CB -0.434 41.419 42.059 -0.344 0.000 0.904 21 L HN 0.217 nan 8.230 nan 0.000 0.435 22 K N 0.582 120.941 120.400 -0.068 0.000 2.057 22 K HA -0.158 4.160 4.320 -0.003 0.000 0.206 22 K C 1.732 178.254 176.600 -0.131 0.000 1.050 22 K CA 1.419 57.633 56.287 -0.120 0.000 0.935 22 K CB -0.130 32.090 32.500 -0.466 0.000 0.715 22 K HN 0.313 nan 8.250 nan 0.000 0.439 23 N N 0.881 119.487 118.700 -0.158 0.000 2.188 23 N HA -0.121 4.617 4.740 -0.003 0.000 0.184 23 N C 1.939 177.394 175.510 -0.091 0.000 1.018 23 N CA 0.952 53.926 53.050 -0.127 0.000 0.858 23 N CB -0.366 38.049 38.487 -0.119 0.000 0.989 23 N HN -0.016 nan 8.380 nan 0.000 0.426 24 V N 1.654 121.526 119.914 -0.070 0.000 2.407 24 V HA -0.190 3.928 4.120 -0.003 0.000 0.248 24 V C 2.393 178.397 176.094 -0.151 0.000 1.055 24 V CA 1.756 64.005 62.300 -0.085 0.000 1.049 24 V CB -0.848 30.951 31.823 -0.040 0.000 0.662 24 V HN 0.291 nan 8.190 nan 0.000 0.455 25 A N -0.389 122.356 122.820 -0.124 0.000 1.898 25 A HA -0.142 4.176 4.320 -0.003 0.000 0.216 25 A C 2.382 179.883 177.584 -0.138 0.000 1.181 25 A CA 1.956 53.872 52.037 -0.201 0.000 0.620 25 A CB -0.630 18.355 19.000 -0.026 0.000 0.819 25 A HN 0.326 nan 8.150 nan 0.000 0.442 26 V N 0.771 120.628 119.914 -0.095 0.000 2.295 26 V HA -0.251 3.867 4.120 -0.003 0.000 0.246 26 V C 2.209 178.259 176.094 -0.073 0.000 1.049 26 V CA 2.308 64.563 62.300 -0.076 0.000 1.024 26 V CB -0.831 30.945 31.823 -0.078 0.000 0.648 26 V HN 0.508 nan 8.190 nan 0.000 0.447 27 D N -0.262 120.089 120.400 -0.082 0.000 2.092 27 D HA -0.193 4.445 4.640 -0.003 0.000 0.193 27 D C 2.209 178.464 176.300 -0.076 0.000 0.994 27 D CA 1.690 55.647 54.000 -0.072 0.000 0.828 27 D CB -0.181 40.576 40.800 -0.072 0.000 0.963 27 D HN 0.479 nan 8.370 nan 0.000 0.450 28 E N 0.751 120.884 120.200 -0.110 0.000 2.047 28 E HA -0.067 4.281 4.350 -0.003 0.000 0.191 28 E C 2.281 178.834 176.600 -0.078 0.000 0.987 28 E CA 0.677 57.008 56.400 -0.115 0.000 0.799 28 E CB -0.446 29.138 29.700 -0.193 0.000 0.752 28 E HN 0.237 nan 8.360 nan 0.000 0.449 29 L N 0.040 121.216 121.223 -0.079 0.000 2.093 29 L HA -0.105 4.233 4.340 -0.003 0.000 0.208 29 L C 2.634 179.512 176.870 0.014 0.000 1.085 29 L CA 1.295 56.134 54.840 -0.002 0.000 0.755 29 L CB -0.547 41.515 42.059 0.005 0.000 0.904 29 L HN 0.162 nan 8.230 nan 0.000 0.435 30 S N -0.020 115.671 115.700 -0.015 0.000 2.383 30 S HA -0.217 4.251 4.470 -0.003 0.000 0.227 30 S C 2.203 176.795 174.600 -0.014 0.000 1.026 30 S CA 1.224 59.416 58.200 -0.013 0.000 0.981 30 S CB -0.158 63.028 63.200 -0.023 0.000 0.818 30 S HN 0.346 nan 8.310 nan 0.000 0.472 31 R N 0.392 120.879 120.500 -0.021 0.000 2.120 31 R HA -0.027 4.311 4.340 -0.003 0.000 0.234 31 R C 2.233 178.526 176.300 -0.011 0.000 1.123 31 R CA 1.619 57.707 56.100 -0.020 0.000 0.975 31 R CB -0.278 30.004 30.300 -0.029 0.000 0.866 31 R HN 0.519 nan 8.270 nan 0.000 0.446 32 Q N -1.032 118.769 119.800 0.003 0.000 2.436 32 Q HA 0.018 4.356 4.340 -0.003 0.000 0.209 32 Q C 0.808 176.805 176.000 -0.005 0.000 0.965 32 Q CA 0.824 56.637 55.803 0.017 0.000 0.910 32 Q CB 0.471 29.254 28.738 0.076 0.000 0.980 32 Q HN 0.712 nan 8.270 nan 0.000 0.491 33 G N -0.182 108.612 108.800 -0.010 0.000 2.159 33 G HA2 -0.248 3.710 3.960 -0.003 0.000 0.227 33 G HA3 -0.248 3.710 3.960 -0.003 0.000 0.227 33 G C 0.168 175.048 174.900 -0.033 0.000 0.986 33 G CA -0.183 44.902 45.100 -0.026 0.000 0.651 33 G HN 0.347 nan 8.290 nan 0.000 0.523 34 C N 1.187 120.481 119.300 -0.010 0.000 2.656 34 C HA 0.612 5.069 4.460 -0.003 0.000 0.391 34 C C 1.260 176.253 174.990 0.005 0.000 1.300 34 C CA 0.252 59.268 59.018 -0.004 0.000 2.302 34 C CB 0.722 28.520 27.740 0.097 0.000 2.655 34 C HN 0.509 nan 8.230 nan 0.000 0.656 35 T N 2.248 116.804 114.554 0.004 0.000 2.780 35 T HA 0.469 4.817 4.350 -0.003 0.000 0.294 35 T C -0.258 174.462 174.700 0.033 0.000 0.949 35 T CA -0.117 61.990 62.100 0.012 0.000 1.074 35 T CB 0.508 69.380 68.868 0.006 0.000 0.910 35 T HN 0.474 nan 8.240 nan 0.000 0.501 36 V N 3.836 123.764 119.914 0.024 0.000 2.656 36 V HA 0.630 4.747 4.120 -0.003 0.000 0.307 36 V C 0.018 176.121 176.094 0.016 0.000 1.051 36 V CA -0.788 61.526 62.300 0.023 0.000 0.893 36 V CB 2.291 34.119 31.823 0.008 0.000 0.999 36 V HN 0.941 nan 8.190 nan 0.000 0.426 37 T N 3.337 117.901 114.554 0.017 0.000 2.886 37 T HA 0.675 5.023 4.350 -0.003 0.000 0.292 37 T C -0.820 173.879 174.700 -0.001 0.000 1.012 37 T CA -0.499 61.611 62.100 0.017 0.000 0.982 37 T CB 1.978 70.868 68.868 0.037 0.000 1.018 37 T HN 0.366 nan 8.240 nan 0.000 0.451 38 V N 2.210 122.123 119.914 -0.002 0.000 2.540 38 V HA 0.523 4.641 4.120 -0.003 0.000 0.302 38 V C -0.150 175.952 176.094 0.014 0.000 1.035 38 V CA -0.771 61.520 62.300 -0.014 0.000 0.873 38 V CB 2.115 33.918 31.823 -0.034 0.000 0.992 38 V HN 0.949 nan 8.190 nan 0.000 0.428 39 S N 2.915 118.611 115.700 -0.007 0.000 2.474 39 S HA 0.222 4.690 4.470 -0.003 0.000 0.320 39 S C -0.265 174.355 174.600 0.033 0.000 1.067 39 S CA -0.369 57.834 58.200 0.005 0.000 1.127 39 S CB 0.263 63.430 63.200 -0.054 0.000 0.971 39 S HN 0.809 nan 8.310 nan 0.000 0.472 40 D N 4.272 124.744 120.400 0.119 0.000 2.483 40 D HA 0.162 4.800 4.640 -0.003 0.000 0.220 40 D C 1.304 177.685 176.300 0.135 0.000 1.173 40 D CA -0.274 53.868 54.000 0.236 0.000 0.964 40 D CB 0.122 41.082 40.800 0.267 0.000 1.046 40 D HN 0.425 nan 8.370 nan 0.000 0.517 41 L N 2.642 123.866 121.223 0.001 0.000 2.021 41 L HA -0.284 4.054 4.340 -0.003 0.000 0.215 41 L C 1.718 178.591 176.870 0.005 0.000 1.074 41 L CA 1.335 56.137 54.840 -0.064 0.000 0.760 41 L CB -0.644 41.242 42.059 -0.288 0.000 0.889 41 L HN 0.435 nan 8.230 nan 0.000 0.433 42 Y N -0.145 120.183 120.300 0.046 0.000 2.242 42 Y HA -0.164 4.383 4.550 -0.004 0.000 0.291 42 Y C 2.655 178.611 175.900 0.093 0.000 1.137 42 Y CA 1.095 59.231 58.100 0.061 0.000 1.181 42 Y CB -0.685 37.783 38.460 0.013 0.000 0.989 42 Y HN 0.125 nan 8.280 nan 0.000 0.527 43 A N -0.336 122.641 122.820 0.261 0.000 1.969 43 A HA -0.171 4.147 4.320 -0.003 0.000 0.218 43 A C 2.060 179.743 177.584 0.164 0.000 1.169 43 A CA 1.629 53.783 52.037 0.195 0.000 0.635 43 A CB -0.717 18.393 19.000 0.183 0.000 0.810 43 A HN 0.471 nan 8.150 nan 0.000 0.445 44 M N -0.634 119.071 119.600 0.175 0.000 2.595 44 M HA 0.052 4.530 4.480 -0.003 0.000 0.248 44 M C -0.074 176.330 176.300 0.173 0.000 1.119 44 M CA 0.100 55.507 55.300 0.177 0.000 1.079 44 M CB -0.066 32.669 32.600 0.225 0.000 1.472 44 M HN 0.376 nan 8.290 nan 0.000 0.501 45 N N 0.722 119.524 118.700 0.171 0.000 2.721 45 N HA -0.209 4.529 4.740 -0.003 0.000 0.249 45 N C -0.533 175.052 175.510 0.126 0.000 1.072 45 N CA 0.564 53.697 53.050 0.139 0.000 0.710 45 N CB -1.745 36.800 38.487 0.098 0.000 0.993 45 N HN 0.328 nan 8.380 nan 0.000 0.547 46 F N 1.842 121.810 119.950 0.030 0.000 2.612 46 F HA -0.008 4.517 4.527 -0.004 0.000 0.389 46 F C 1.216 177.030 175.800 0.024 0.000 1.055 46 F CA 0.015 58.038 58.000 0.038 0.000 1.232 46 F CB 0.502 39.533 39.000 0.051 0.000 1.044 46 F HN 0.054 nan 8.300 nan 0.000 0.560 47 E N 8.312 128.105 120.200 -0.678 0.000 2.265 47 E HA 0.205 4.553 4.350 -0.003 0.000 0.272 47 E C -2.288 174.088 176.600 -0.373 0.000 1.067 47 E CA -1.849 54.294 56.400 -0.427 0.000 0.900 47 E CB 1.076 30.547 29.700 -0.382 0.000 1.017 47 E HN 0.308 nan 8.360 nan 0.000 0.431 48 P HA 0.102 nan 4.420 nan 0.000 0.238 48 P C -0.595 176.699 177.300 -0.011 0.000 1.183 48 P CA 0.188 63.314 63.100 0.044 0.000 0.813 48 P CB 0.430 32.175 31.700 0.076 0.000 0.944 49 R N 0.868 121.336 120.500 -0.054 0.000 2.389 49 R HA 0.499 4.837 4.340 -0.003 0.000 0.295 49 R C 0.180 176.411 176.300 -0.116 0.000 1.075 49 R CA -0.381 55.674 56.100 -0.075 0.000 1.005 49 R CB 0.415 30.680 30.300 -0.060 0.000 0.987 49 R HN -0.014 nan 8.270 nan 0.000 0.452 50 A N 2.965 125.646 122.820 -0.232 0.000 2.415 50 A HA 0.292 4.610 4.320 -0.003 0.000 0.309 50 A C 0.301 177.710 177.584 -0.292 0.000 1.356 50 A CA -0.269 51.445 52.037 -0.539 0.000 0.998 50 A CB 0.038 18.340 19.000 -1.164 0.000 1.145 50 A HN 0.801 nan 8.150 nan 0.000 0.545 51 T N -1.315 113.273 114.554 0.058 0.000 2.838 51 T HA 0.480 4.828 4.350 -0.003 0.000 0.292 51 T C 0.375 175.199 174.700 0.206 0.000 1.113 51 T CA 0.033 62.203 62.100 0.116 0.000 1.008 51 T CB 1.323 70.181 68.868 -0.017 0.000 1.259 51 T HN 0.411 nan 8.240 nan 0.000 0.520 52 D N -0.252 120.022 120.400 -0.210 0.000 2.378 52 D HA -0.052 4.586 4.640 -0.003 0.000 0.222 52 D C 1.218 177.463 176.300 -0.092 0.000 0.980 52 D CA 0.631 54.408 54.000 -0.371 0.000 0.907 52 D CB -0.262 39.997 40.800 -0.902 0.000 0.899 52 D HN 0.662 nan 8.370 nan 0.000 0.527 53 K N -0.126 120.249 120.400 -0.042 0.000 2.486 53 K HA -0.030 4.288 4.320 -0.003 0.000 0.194 53 K C 0.540 177.153 176.600 0.022 0.000 1.033 53 K CA 0.593 56.868 56.287 -0.021 0.000 1.004 53 K CB 0.231 32.712 32.500 -0.031 0.000 0.798 53 K HN 0.095 nan 8.250 nan 0.000 0.495 54 D N 0.344 120.799 120.400 0.091 0.000 2.355 54 D HA 0.006 4.644 4.640 -0.003 0.000 0.218 54 D C 0.147 176.482 176.300 0.057 0.000 1.004 54 D CA 0.677 54.736 54.000 0.099 0.000 0.880 54 D CB 0.348 41.281 40.800 0.223 0.000 0.911 54 D HN 0.040 nan 8.370 nan 0.000 0.528 55 I N 0.287 120.893 120.570 0.059 0.000 2.436 55 I HA 0.142 4.310 4.170 -0.003 0.000 0.289 55 I C 1.027 177.156 176.117 0.020 0.000 1.010 55 I CA -0.226 61.098 61.300 0.040 0.000 1.098 55 I CB 1.833 39.880 38.000 0.079 0.000 1.266 55 I HN -0.331 nan 8.210 nan 0.000 0.434 56 T N 3.319 117.877 114.554 0.006 0.000 2.990 56 T HA 0.178 4.526 4.350 -0.003 0.000 0.250 56 T C 1.007 175.705 174.700 -0.004 0.000 1.041 56 T CA 0.137 62.235 62.100 -0.003 0.000 1.010 56 T CB 0.608 69.471 68.868 -0.009 0.000 1.003 56 T HN 0.747 nan 8.240 nan 0.000 0.499 57 G N 1.125 109.924 108.800 -0.002 0.000 2.532 57 G HA2 0.422 4.380 3.960 -0.003 0.000 0.291 57 G HA3 0.422 4.380 3.960 -0.003 0.000 0.291 57 G C -0.403 174.499 174.900 0.003 0.000 1.349 57 G CA -0.490 44.607 45.100 -0.005 0.000 1.038 57 G HN 0.154 nan 8.290 nan 0.000 0.518 58 T N 1.123 115.676 114.554 -0.001 0.000 2.867 58 T HA 0.195 4.543 4.350 -0.003 0.000 0.297 58 T C 0.678 175.387 174.700 0.015 0.000 0.989 58 T CA 0.154 62.257 62.100 0.005 0.000 1.159 58 T CB 0.165 69.032 68.868 -0.001 0.000 0.928 58 T HN 0.207 nan 8.240 nan 0.000 0.538 59 L N 2.607 123.850 121.223 0.033 0.000 2.439 59 L HA 0.148 4.486 4.340 -0.003 0.000 0.269 59 L C 1.979 178.868 176.870 0.031 0.000 1.179 59 L CA -0.289 54.584 54.840 0.055 0.000 0.828 59 L CB 0.571 42.693 42.059 0.105 0.000 1.106 59 L HN 0.687 nan 8.230 nan 0.000 0.467 60 S N 1.299 117.011 115.700 0.020 0.000 2.402 60 S HA -0.096 4.371 4.470 -0.003 0.000 0.229 60 S C 0.827 175.434 174.600 0.012 0.000 1.021 60 S CA 1.025 59.225 58.200 0.000 0.000 0.974 60 S CB -0.046 63.141 63.200 -0.021 0.000 0.800 60 S HN 0.741 nan 8.310 nan 0.000 0.484 61 N N 0.260 118.979 118.700 0.031 0.000 2.640 61 N HA 0.317 5.055 4.740 -0.003 0.000 0.262 61 N C -2.607 172.949 175.510 0.076 0.000 1.174 61 N CA -1.589 51.484 53.050 0.040 0.000 0.791 61 N CB 1.943 40.446 38.487 0.026 0.000 1.279 61 N HN 0.113 nan 8.380 nan 0.000 0.535 62 P HA -0.017 nan 4.420 nan 0.000 0.242 62 P C 0.645 177.986 177.300 0.068 0.000 1.197 62 P CA 0.717 63.859 63.100 0.071 0.000 0.765 62 P CB 0.759 32.484 31.700 0.042 0.000 0.936 63 E N 0.060 120.297 120.200 0.063 0.000 2.162 63 E HA 0.057 4.405 4.350 -0.003 0.000 0.193 63 E C -0.194 176.450 176.600 0.073 0.000 0.953 63 E CA 0.515 56.947 56.400 0.054 0.000 0.849 63 E CB 0.572 30.295 29.700 0.037 0.000 0.810 63 E HN -0.065 nan 8.360 nan 0.000 0.470 64 V N 2.272 122.236 119.914 0.084 0.000 2.380 64 V HA 0.235 4.352 4.120 -0.003 0.000 0.286 64 V C -0.831 175.343 176.094 0.133 0.000 1.015 64 V CA -0.725 61.632 62.300 0.095 0.000 0.834 64 V CB 0.940 32.795 31.823 0.053 0.000 1.009 64 V HN 0.178 nan 8.190 nan 0.000 0.428 65 F N 5.385 125.351 119.950 0.028 0.000 2.472 65 F HA 0.412 4.937 4.527 -0.004 0.000 0.364 65 F C 0.488 176.322 175.800 0.057 0.000 1.090 65 F CA 0.060 58.085 58.000 0.041 0.000 1.188 65 F CB 0.467 39.496 39.000 0.048 0.000 1.105 65 F HN 0.532 nan 8.300 nan 0.000 0.536 66 N N 6.137 124.463 118.700 -0.624 0.000 2.524 66 N HA 0.009 4.747 4.740 -0.003 0.000 0.261 66 N C 0.460 175.527 175.510 -0.737 0.000 0.998 66 N CA -0.333 52.433 53.050 -0.474 0.000 0.915 66 N CB 0.537 38.895 38.487 -0.214 0.000 1.187 66 N HN 0.789 nan 8.380 nan 0.000 0.507 67 Y N 3.882 123.723 120.300 -0.765 0.000 2.114 67 Y HA -0.127 4.421 4.550 -0.003 0.000 0.282 67 Y C 2.041 177.808 175.900 -0.222 0.000 1.165 67 Y CA 2.663 60.465 58.100 -0.497 0.000 1.148 67 Y CB -0.334 38.050 38.460 -0.126 0.000 0.972 67 Y HN 0.644 nan 8.280 nan 0.000 0.504 68 G N -0.783 107.974 108.800 -0.071 0.000 2.459 68 G HA2 -0.261 3.697 3.960 -0.003 0.000 0.217 68 G HA3 -0.261 3.697 3.960 -0.003 0.000 0.217 68 G C 1.762 176.611 174.900 -0.084 0.000 1.183 68 G CA 1.546 46.618 45.100 -0.047 0.000 0.776 68 G HN 0.363 nan 8.290 nan 0.000 0.552 69 V N 0.841 120.697 119.914 -0.098 0.000 2.295 69 V HA -0.145 3.973 4.120 -0.003 0.000 0.246 69 V C 2.865 178.903 176.094 -0.093 0.000 1.049 69 V CA 2.109 64.375 62.300 -0.057 0.000 1.024 69 V CB -0.360 31.418 31.823 -0.075 0.000 0.648 69 V HN 0.314 nan 8.190 nan 0.000 0.447 70 E N 0.605 120.686 120.200 -0.199 0.000 2.110 70 E HA -0.173 4.175 4.350 -0.003 0.000 0.193 70 E C 2.420 178.939 176.600 -0.136 0.000 0.988 70 E CA 1.967 58.278 56.400 -0.148 0.000 0.804 70 E CB -0.717 28.906 29.700 -0.129 0.000 0.745 70 E HN 0.833 nan 8.360 nan 0.000 0.458 71 T N -1.945 112.455 114.554 -0.256 0.000 2.904 71 T HA -0.139 4.209 4.350 -0.003 0.000 0.267 71 T C 1.930 176.624 174.700 -0.010 0.000 1.059 71 T CA 1.395 63.368 62.100 -0.211 0.000 1.137 71 T CB -0.464 68.142 68.868 -0.436 0.000 0.879 71 T HN 0.347 nan 8.240 nan 0.000 0.467 72 H N 0.832 119.832 119.070 -0.118 0.000 2.321 72 H HA -0.090 4.464 4.556 -0.003 0.000 0.300 72 H C 2.509 177.839 175.328 0.004 0.000 1.087 72 H CA 1.618 57.629 56.048 -0.062 0.000 1.319 72 H CB 0.024 29.734 29.762 -0.086 0.000 1.379 72 H HN 0.421 nan 8.280 nan 0.000 0.501 73 E N 0.890 121.053 120.200 -0.061 0.000 2.077 73 E HA -0.108 4.240 4.350 -0.003 0.000 0.193 73 E C 2.244 178.814 176.600 -0.051 0.000 0.989 73 E CA 1.375 57.699 56.400 -0.127 0.000 0.800 73 E CB -0.432 29.204 29.700 -0.106 0.000 0.746 73 E HN 0.521 nan 8.360 nan 0.000 0.452 74 A N -0.367 122.444 122.820 -0.015 0.000 1.933 74 A HA -0.182 4.136 4.320 -0.003 0.000 0.218 74 A C 2.224 179.813 177.584 0.007 0.000 1.175 74 A CA 1.594 53.625 52.037 -0.010 0.000 0.628 74 A CB -1.022 17.973 19.000 -0.008 0.000 0.814 74 A HN 0.544 nan 8.150 nan 0.000 0.444 75 Y N 0.779 121.057 120.300 -0.037 0.000 2.145 75 Y HA -0.170 4.379 4.550 -0.003 0.000 0.286 75 Y C 2.186 178.079 175.900 -0.011 0.000 1.145 75 Y CA 2.225 60.315 58.100 -0.015 0.000 1.148 75 Y CB -0.227 38.248 38.460 0.025 0.000 0.981 75 Y HN 0.258 nan 8.280 nan 0.000 0.507 76 K N -0.534 119.834 120.400 -0.053 0.000 2.147 76 K HA -0.162 4.155 4.320 -0.003 0.000 0.205 76 K C 1.855 178.353 176.600 -0.169 0.000 1.049 76 K CA 1.374 57.580 56.287 -0.135 0.000 0.936 76 K CB -0.072 32.390 32.500 -0.064 0.000 0.722 76 K HN 0.372 nan 8.250 nan 0.000 0.446 77 Q N 0.189 119.910 119.800 -0.131 0.000 2.424 77 Q HA 0.082 4.420 4.340 -0.003 0.000 0.204 77 Q C -0.214 175.717 176.000 -0.116 0.000 0.933 77 Q CA 0.249 55.988 55.803 -0.107 0.000 0.929 77 Q CB 0.532 29.225 28.738 -0.074 0.000 1.037 77 Q HN 0.223 nan 8.270 nan 0.000 0.511 78 R N 0.223 120.630 120.500 -0.154 0.000 3.305 78 R HA -0.095 4.243 4.340 -0.003 0.000 0.268 78 R C -0.024 176.227 176.300 -0.081 0.000 1.087 78 R CA 0.676 56.691 56.100 -0.142 0.000 0.725 78 R CB -2.600 27.620 30.300 -0.134 0.000 1.233 78 R HN 0.303 nan 8.270 nan 0.000 0.416 79 S N -1.459 114.204 115.700 -0.060 0.000 2.754 79 S HA 0.321 4.789 4.470 -0.003 0.000 0.247 79 S C 0.516 175.104 174.600 -0.020 0.000 1.031 79 S CA -0.721 57.458 58.200 -0.035 0.000 1.014 79 S CB 0.525 63.708 63.200 -0.028 0.000 0.918 79 S HN 0.245 nan 8.310 nan 0.000 0.519 80 L N 2.099 123.310 121.223 -0.019 0.000 2.439 80 L HA 0.629 4.967 4.340 -0.003 0.000 0.261 80 L C 0.952 177.819 176.870 -0.006 0.000 1.153 80 L CA -0.682 54.156 54.840 -0.003 0.000 0.808 80 L CB 0.650 42.717 42.059 0.014 0.000 1.126 80 L HN 0.380 nan 8.230 nan 0.000 0.460 81 A N 0.974 123.793 122.820 -0.000 0.000 2.498 81 A HA 0.120 4.438 4.320 -0.003 0.000 0.239 81 A C 1.266 178.846 177.584 -0.007 0.000 1.068 81 A CA 0.345 52.379 52.037 -0.006 0.000 0.766 81 A CB 0.274 19.269 19.000 -0.009 0.000 1.003 81 A HN 0.920 nan 8.150 nan 0.000 0.497 82 S N 1.193 116.890 115.700 -0.006 0.000 2.419 82 S HA -0.208 4.259 4.470 -0.003 0.000 0.233 82 S C 1.257 175.867 174.600 0.017 0.000 1.016 82 S CA 1.442 59.643 58.200 0.002 0.000 0.974 82 S CB -0.462 62.741 63.200 0.005 0.000 0.786 82 S HN 0.868 nan 8.310 nan 0.000 0.492 83 D N 1.980 122.390 120.400 0.016 0.000 2.178 83 D HA -0.096 4.542 4.640 -0.003 0.000 0.202 83 D C 1.856 178.214 176.300 0.096 0.000 0.974 83 D CA 0.853 54.888 54.000 0.058 0.000 0.841 83 D CB -0.583 40.215 40.800 -0.002 0.000 0.953 83 D HN 0.549 nan 8.370 nan 0.000 0.478 84 I N 1.232 121.820 120.570 0.031 0.000 2.233 84 I HA -0.208 3.960 4.170 -0.003 0.000 0.243 84 I C 2.592 178.668 176.117 -0.068 0.000 1.093 84 I CA 1.695 62.992 61.300 -0.005 0.000 1.380 84 I CB -0.541 37.446 38.000 -0.023 0.000 1.067 84 I HN 0.139 nan 8.210 nan 0.000 0.413 85 T N -2.234 112.291 114.554 -0.049 0.000 2.833 85 T HA -0.161 4.187 4.350 -0.003 0.000 0.269 85 T C 1.491 176.167 174.700 -0.041 0.000 1.054 85 T CA 1.258 63.317 62.100 -0.069 0.000 1.135 85 T CB -0.420 68.426 68.868 -0.037 0.000 0.869 85 T HN 0.183 nan 8.240 nan 0.000 0.466 86 D N 1.314 121.721 120.400 0.012 0.000 2.144 86 D HA -0.069 4.569 4.640 -0.003 0.000 0.199 86 D C 2.353 178.693 176.300 0.066 0.000 0.984 86 D CA 0.969 54.999 54.000 0.050 0.000 0.834 86 D CB -0.160 40.692 40.800 0.086 0.000 0.955 86 D HN 0.418 nan 8.370 nan 0.000 0.465 87 E N 0.661 120.898 120.200 0.061 0.000 2.107 87 E HA -0.096 4.251 4.350 -0.003 0.000 0.191 87 E C 2.142 178.745 176.600 0.005 0.000 0.982 87 E CA 0.493 56.948 56.400 0.092 0.000 0.809 87 E CB -0.249 29.466 29.700 0.025 0.000 0.756 87 E HN 0.496 nan 8.360 nan 0.000 0.459 88 Q N 0.625 120.301 119.800 -0.206 0.000 2.124 88 Q HA -0.113 4.225 4.340 -0.003 0.000 0.202 88 Q C 2.093 178.070 176.000 -0.037 0.000 0.977 88 Q CA 1.079 56.614 55.803 -0.447 0.000 0.850 88 Q CB -0.107 28.023 28.738 -1.014 0.000 0.901 88 Q HN 0.195 nan 8.270 nan 0.000 0.429 89 K N 0.984 121.392 120.400 0.014 0.000 2.026 89 K HA -0.149 4.168 4.320 -0.003 0.000 0.208 89 K C 2.008 178.691 176.600 0.139 0.000 1.048 89 K CA 1.251 57.593 56.287 0.092 0.000 0.929 89 K CB -0.012 32.527 32.500 0.065 0.000 0.713 89 K HN 0.093 nan 8.250 nan 0.000 0.439 90 K N 0.502 120.988 120.400 0.143 0.000 2.057 90 K HA -0.112 4.206 4.320 -0.003 0.000 0.207 90 K C 2.087 178.819 176.600 0.220 0.000 1.049 90 K CA 1.272 57.658 56.287 0.165 0.000 0.931 90 K CB -0.137 32.466 32.500 0.171 0.000 0.714 90 K HN -0.062 nan 8.250 nan 0.000 0.440 91 V N 1.340 121.437 119.914 0.305 0.000 2.358 91 V HA -0.210 3.908 4.120 -0.003 0.000 0.246 91 V C 2.400 178.697 176.094 0.337 0.000 1.047 91 V CA 1.584 64.123 62.300 0.399 0.000 1.035 91 V CB -0.476 31.696 31.823 0.581 0.000 0.658 91 V HN 0.302 nan 8.190 nan 0.000 0.452 92 R N 0.196 120.915 120.500 0.364 0.000 2.105 92 R HA -0.205 4.133 4.340 -0.003 0.000 0.239 92 R C 2.116 178.512 176.300 0.161 0.000 1.135 92 R CA 1.986 58.245 56.100 0.264 0.000 0.967 92 R CB -0.107 30.381 30.300 0.314 0.000 0.861 92 R HN 0.634 nan 8.270 nan 0.000 0.442 93 E N -0.263 120.029 120.200 0.154 0.000 2.385 93 E HA 0.075 4.423 4.350 -0.003 0.000 0.194 93 E C 0.091 176.757 176.600 0.110 0.000 1.013 93 E CA 0.169 56.635 56.400 0.110 0.000 0.866 93 E CB 0.346 30.102 29.700 0.094 0.000 0.832 93 E HN 0.329 nan 8.360 nan 0.000 0.500 94 A N 1.404 124.311 122.820 0.146 0.000 2.425 94 A HA 0.033 4.351 4.320 -0.003 0.000 0.249 94 A C 0.403 178.088 177.584 0.168 0.000 1.084 94 A CA -0.222 51.909 52.037 0.156 0.000 0.781 94 A CB 0.421 19.531 19.000 0.183 0.000 1.019 94 A HN -0.002 nan 8.150 nan 0.000 0.490 95 D N -0.103 120.406 120.400 0.182 0.000 2.338 95 D HA 0.125 4.763 4.640 -0.003 0.000 0.208 95 D C -0.220 176.255 176.300 0.292 0.000 0.997 95 D CA 0.812 54.938 54.000 0.210 0.000 0.880 95 D CB 0.403 41.313 40.800 0.183 0.000 0.980 95 D HN 0.355 nan 8.370 nan 0.000 0.509 96 L N 0.804 122.200 121.223 0.289 0.000 2.436 96 L HA 0.377 4.715 4.340 -0.003 0.000 0.268 96 L C -1.582 175.358 176.870 0.117 0.000 0.974 96 L CA -0.716 54.251 54.840 0.212 0.000 0.826 96 L CB 2.428 44.575 42.059 0.146 0.000 1.291 96 L HN -0.357 nan 8.230 nan 0.000 0.406 97 V N 6.359 126.299 119.914 0.043 0.000 2.378 97 V HA 0.512 4.630 4.120 -0.003 0.000 0.288 97 V C -0.004 175.909 176.094 -0.302 0.000 1.016 97 V CA -0.351 61.851 62.300 -0.162 0.000 0.840 97 V CB 1.408 33.120 31.823 -0.186 0.000 0.994 97 V HN 0.629 nan 8.190 nan 0.000 0.431 98 I N 4.960 125.336 120.570 -0.323 0.000 2.377 98 I HA 0.475 4.643 4.170 -0.003 0.000 0.293 98 I C -0.897 174.986 176.117 -0.390 0.000 0.987 98 I CA -0.272 60.913 61.300 -0.193 0.000 1.185 98 I CB 1.525 39.523 38.000 -0.003 0.000 1.341 98 I HN 0.419 nan 8.210 nan 0.000 0.455 99 F N 4.422 124.362 119.950 -0.018 0.000 2.388 99 F HA 0.385 4.910 4.527 -0.003 0.000 0.358 99 F C 0.224 176.106 175.800 0.137 0.000 1.122 99 F CA -0.641 57.376 58.000 0.029 0.000 1.056 99 F CB 1.374 40.409 39.000 0.058 0.000 1.155 99 F HN 0.354 nan 8.300 nan 0.000 0.461 100 Q N 5.671 125.629 119.800 0.264 0.000 2.348 100 Q HA 0.624 4.962 4.340 -0.003 0.000 0.265 100 Q C -1.514 174.635 176.000 0.248 0.000 0.998 100 Q CA -0.531 55.362 55.803 0.150 0.000 0.831 100 Q CB 0.817 29.667 28.738 0.186 0.000 1.251 100 Q HN 0.499 nan 8.270 nan 0.000 0.456 101 F N 1.716 121.644 119.950 -0.036 0.000 2.719 101 F HA 0.799 5.323 4.527 -0.004 0.000 0.309 101 F C -3.013 172.743 175.800 -0.072 0.000 1.138 101 F CA -2.328 55.624 58.000 -0.079 0.000 0.943 101 F CB 1.063 39.980 39.000 -0.138 0.000 1.304 101 F HN 0.283 nan 8.300 nan 0.000 0.445 102 P HA 0.283 nan 4.420 nan 0.000 0.290 102 P C -0.915 176.465 177.300 0.133 0.000 1.276 102 P CA -0.217 62.910 63.100 0.044 0.000 0.808 102 P CB 2.192 33.989 31.700 0.161 0.000 0.966 103 L N 4.718 125.971 121.223 0.049 0.000 2.462 103 L HA 0.136 4.474 4.340 -0.003 0.000 0.272 103 L C -0.832 176.194 176.870 0.259 0.000 1.166 103 L CA 0.458 55.350 54.840 0.087 0.000 0.880 103 L CB -0.853 41.071 42.059 -0.225 0.000 1.142 103 L HN 0.246 nan 8.230 nan 0.000 0.473 104 Y N 4.960 125.268 120.300 0.012 0.000 2.338 104 Y HA 0.258 4.806 4.550 -0.003 0.000 0.328 104 Y C -0.740 175.216 175.900 0.094 0.000 0.965 104 Y CA -1.420 56.646 58.100 -0.057 0.000 1.208 104 Y CB 0.607 39.083 38.460 0.028 0.000 1.132 104 Y HN 0.680 nan 8.280 nan 0.000 0.469 105 W N 5.133 126.579 121.300 0.244 0.000 6.111 105 W HA -0.280 4.377 4.660 -0.005 0.000 0.409 105 W C 0.039 176.780 176.519 0.370 0.000 1.586 105 W CA 0.055 57.548 57.345 0.245 0.000 1.027 105 W CB -1.710 27.831 29.460 0.134 0.000 2.784 105 W HN 0.605 nan 8.180 nan 0.000 1.485 106 F N -1.193 118.849 119.950 0.154 0.000 3.084 106 F HA -0.353 4.171 4.527 -0.005 0.000 0.286 106 F C 1.053 176.905 175.800 0.086 0.000 0.855 106 F CA 1.550 59.564 58.000 0.024 0.000 1.091 106 F CB -1.917 37.224 39.000 0.234 0.000 1.177 106 F HN 0.164 nan 8.300 nan 0.000 0.542 107 S N -1.807 114.043 115.700 0.250 0.000 2.873 107 S HA 0.817 5.285 4.470 -0.003 0.000 0.303 107 S C -0.566 174.102 174.600 0.112 0.000 1.222 107 S CA -0.179 58.144 58.200 0.204 0.000 0.923 107 S CB 0.985 64.313 63.200 0.214 0.000 1.286 107 S HN 0.657 nan 8.310 nan 0.000 0.571 108 V N 0.686 120.540 119.914 -0.100 0.000 2.743 108 V HA 0.707 4.825 4.120 -0.003 0.000 0.301 108 V C -2.756 173.232 176.094 -0.177 0.000 1.057 108 V CA -2.116 59.946 62.300 -0.397 0.000 1.006 108 V CB 0.143 31.527 31.823 -0.731 0.000 1.024 108 V HN 0.675 nan 8.190 nan 0.000 0.473 109 P HA 0.203 nan 4.420 nan 0.000 0.267 109 P C 0.766 178.015 177.300 -0.084 0.000 1.200 109 P CA 0.551 63.484 63.100 -0.277 0.000 0.772 109 P CB 0.776 32.103 31.700 -0.623 0.000 0.855 110 A N 3.031 125.897 122.820 0.077 0.000 1.986 110 A HA -0.236 4.082 4.320 -0.003 0.000 0.220 110 A C 1.946 179.539 177.584 0.014 0.000 1.171 110 A CA 1.665 53.741 52.037 0.065 0.000 0.640 110 A CB -1.473 17.598 19.000 0.119 0.000 0.811 110 A HN 0.590 nan 8.150 nan 0.000 0.451 111 I N -0.975 119.562 120.570 -0.054 0.000 2.286 111 I HA -0.173 3.995 4.170 -0.003 0.000 0.248 111 I C 2.019 178.110 176.117 -0.043 0.000 1.115 111 I CA 1.286 62.534 61.300 -0.086 0.000 1.392 111 I CB -0.257 37.497 38.000 -0.409 0.000 1.065 111 I HN 0.316 nan 8.210 nan 0.000 0.418 112 L N 0.304 121.432 121.223 -0.157 0.000 2.179 112 L HA -0.061 4.277 4.340 -0.003 0.000 0.208 112 L C 2.278 179.134 176.870 -0.024 0.000 1.096 112 L CA 1.666 56.415 54.840 -0.152 0.000 0.779 112 L CB -1.034 40.831 42.059 -0.325 0.000 0.922 112 L HN 0.131 nan 8.230 nan 0.000 0.443 113 K N 0.073 120.447 120.400 -0.044 0.000 2.097 113 K HA -0.028 4.290 4.320 -0.003 0.000 0.206 113 K C 1.992 178.648 176.600 0.093 0.000 1.049 113 K CA 1.550 57.836 56.287 -0.001 0.000 0.933 113 K CB -0.995 31.501 32.500 -0.006 0.000 0.717 113 K HN 0.372 nan 8.250 nan 0.000 0.442 114 G N -0.572 108.314 108.800 0.142 0.000 2.408 114 G HA2 -0.262 3.696 3.960 -0.003 0.000 0.217 114 G HA3 -0.262 3.696 3.960 -0.003 0.000 0.217 114 G C 1.488 176.619 174.900 0.384 0.000 1.150 114 G CA 0.667 45.897 45.100 0.216 0.000 0.776 114 G HN 0.534 nan 8.290 nan 0.000 0.542 115 W N 1.108 122.525 121.300 0.196 0.000 2.355 115 W HA -0.066 4.591 4.660 -0.004 0.000 0.309 115 W C 2.698 179.282 176.519 0.108 0.000 1.206 115 W CA 1.742 59.134 57.345 0.079 0.000 1.284 115 W CB -0.036 29.245 29.460 -0.299 0.000 1.145 115 W HN 0.167 nan 8.180 nan 0.000 0.502 116 M N 0.210 120.065 119.600 0.424 0.000 2.086 116 M HA -0.226 4.252 4.480 -0.003 0.000 0.261 116 M C 1.659 178.022 176.300 0.106 0.000 1.067 116 M CA 2.020 57.477 55.300 0.262 0.000 1.116 116 M CB -0.843 31.856 32.600 0.164 0.000 1.348 116 M HN -0.136 nan 8.290 nan 0.000 0.407 117 D N 0.204 120.664 120.400 0.099 0.000 2.123 117 D HA -0.126 4.512 4.640 -0.003 0.000 0.196 117 D C 2.120 178.499 176.300 0.132 0.000 0.992 117 D CA 1.320 55.367 54.000 0.077 0.000 0.833 117 D CB -0.278 40.536 40.800 0.023 0.000 0.954 117 D HN 0.374 nan 8.370 nan 0.000 0.455 118 R N -0.021 120.553 120.500 0.124 0.000 2.140 118 R HA 0.096 4.434 4.340 -0.003 0.000 0.213 118 R C 2.259 178.571 176.300 0.019 0.000 1.059 118 R CA 0.224 56.417 56.100 0.155 0.000 1.000 118 R CB 0.140 30.535 30.300 0.157 0.000 0.910 118 R HN 0.087 nan 8.270 nan 0.000 0.455 119 V N 1.488 121.299 119.914 -0.172 0.000 2.535 119 V HA -0.046 4.072 4.120 -0.003 0.000 0.246 119 V C 1.425 177.415 176.094 -0.174 0.000 1.045 119 V CA 1.011 63.086 62.300 -0.375 0.000 1.058 119 V CB -0.113 31.089 31.823 -1.036 0.000 0.689 119 V HN 0.203 nan 8.190 nan 0.000 0.461 120 L N 2.401 123.609 121.223 -0.025 0.000 2.583 120 L HA 0.173 4.511 4.340 -0.003 0.000 0.239 120 L C 0.629 177.646 176.870 0.245 0.000 1.347 120 L CA -0.542 54.419 54.840 0.203 0.000 1.246 120 L CB -0.768 41.432 42.059 0.236 0.000 1.496 120 L HN 0.494 nan 8.230 nan 0.000 0.413 121 C N -1.078 118.291 119.300 0.114 0.000 2.480 121 C HA 0.366 4.824 4.460 -0.003 0.000 0.358 121 C C 0.654 175.445 174.990 -0.332 0.000 1.309 121 C CA -0.956 58.064 59.018 0.004 0.000 2.465 121 C CB 0.858 28.557 27.740 -0.068 0.000 2.379 121 C HN 0.690 nan 8.230 nan 0.000 0.642 122 Q N 0.516 119.946 119.800 -0.616 0.000 2.364 122 Q HA 0.433 4.771 4.340 -0.003 0.000 0.267 122 Q C 1.299 176.827 176.000 -0.786 0.000 0.999 122 Q CA 1.368 56.378 55.803 -1.321 0.000 0.886 122 Q CB 0.436 28.431 28.738 -1.237 0.000 1.243 122 Q HN 1.591 nan 8.270 nan 0.000 0.415 123 G N 2.975 111.340 108.800 -0.725 0.000 2.317 123 G HA2 -0.343 3.615 3.960 -0.003 0.000 0.227 123 G HA3 -0.343 3.615 3.960 -0.003 0.000 0.227 123 G C 0.231 174.819 174.900 -0.519 0.000 1.042 123 G CA 0.343 45.267 45.100 -0.294 0.000 0.623 123 G HN 0.671 nan 8.290 nan 0.000 0.509 124 F N 1.798 121.161 119.950 -0.978 0.000 2.298 124 F HA 0.656 5.180 4.527 -0.004 0.000 0.282 124 F C 2.453 178.038 175.800 -0.358 0.000 1.045 124 F CA 2.047 59.565 58.000 -0.804 0.000 1.280 124 F CB -0.261 38.212 39.000 -0.877 0.000 1.114 124 F HN 0.330 nan 8.300 nan 0.000 0.546 125 A N -0.614 121.958 122.820 -0.415 0.000 2.044 125 A HA 0.310 4.628 4.320 -0.003 0.000 0.213 125 A C -0.172 177.379 177.584 -0.055 0.000 1.169 125 A CA 0.736 52.614 52.037 -0.265 0.000 0.724 125 A CB -0.660 18.425 19.000 0.141 0.000 0.840 125 A HN 0.493 nan 8.150 nan 0.000 0.463 126 F N -3.319 116.520 119.950 -0.185 0.000 2.713 126 F HA 0.781 5.306 4.527 -0.003 0.000 0.311 126 F C -1.817 173.899 175.800 -0.140 0.000 1.141 126 F CA -1.653 56.254 58.000 -0.155 0.000 0.939 126 F CB 0.677 39.625 39.000 -0.087 0.000 1.325 126 F HN -0.176 nan 8.300 nan 0.000 0.453 127 D N 0.776 121.152 120.400 -0.041 0.000 2.559 127 D HA 0.588 5.226 4.640 -0.003 0.000 0.250 127 D C -1.181 175.242 176.300 0.205 0.000 1.135 127 D CA -0.284 53.657 54.000 -0.097 0.000 0.955 127 D CB 3.061 43.821 40.800 -0.066 0.000 1.442 127 D HN 0.652 nan 8.370 nan 0.000 0.471 128 I N 2.621 123.284 120.570 0.154 0.000 2.495 128 I HA 0.212 4.380 4.170 -0.003 0.000 0.277 128 I C -1.830 174.389 176.117 0.171 0.000 1.045 128 I CA -1.363 60.093 61.300 0.259 0.000 1.135 128 I CB 1.516 39.643 38.000 0.212 0.000 1.241 128 I HN 0.082 nan 8.210 nan 0.000 0.469 129 P HA 0.474 nan 4.420 nan 0.000 0.274 129 P C 0.181 177.526 177.300 0.074 0.000 1.246 129 P CA -0.127 63.061 63.100 0.147 0.000 0.795 129 P CB 1.365 33.074 31.700 0.014 0.000 1.006 130 G N 0.448 109.223 108.800 -0.043 0.000 2.467 130 G HA2 0.247 4.205 3.960 -0.003 0.000 0.226 130 G HA3 0.247 4.205 3.960 -0.003 0.000 0.226 130 G C -0.690 174.177 174.900 -0.056 0.000 1.162 130 G CA -0.484 44.570 45.100 -0.077 0.000 0.838 130 G HN 0.607 nan 8.290 nan 0.000 0.498 131 F N -2.003 117.750 119.950 -0.328 0.000 2.692 131 F HA 0.877 5.402 4.527 -0.004 0.000 0.320 131 F C 0.829 176.317 175.800 -0.520 0.000 1.123 131 F CA -1.873 55.695 58.000 -0.719 0.000 0.961 131 F CB 0.455 38.511 39.000 -1.573 0.000 1.383 131 F HN 0.268 nan 8.300 nan 0.000 0.483 132 Y N -0.506 119.556 120.300 -0.397 0.000 2.877 132 Y HA -0.355 4.193 4.550 -0.004 0.000 0.467 132 Y C 1.793 177.620 175.900 -0.122 0.000 1.184 132 Y CA 1.436 59.334 58.100 -0.337 0.000 2.567 132 Y CB -1.756 36.489 38.460 -0.358 0.000 1.217 132 Y HN 0.741 nan 8.280 nan 0.000 0.629 133 D N -0.277 120.213 120.400 0.151 0.000 2.351 133 D HA -0.026 4.612 4.640 -0.003 0.000 0.216 133 D C 1.308 177.604 176.300 -0.007 0.000 0.968 133 D CA 1.536 55.609 54.000 0.122 0.000 0.899 133 D CB -0.279 40.587 40.800 0.110 0.000 0.907 133 D HN 0.309 nan 8.370 nan 0.000 0.514 134 S N -0.259 115.381 115.700 -0.101 0.000 2.575 134 S HA 0.255 4.722 4.470 -0.003 0.000 0.237 134 S C 0.967 175.479 174.600 -0.146 0.000 0.975 134 S CA -0.428 57.690 58.200 -0.137 0.000 0.960 134 S CB 0.898 63.979 63.200 -0.199 0.000 0.822 134 S HN 0.241 nan 8.310 nan 0.000 0.472 135 G N 0.818 109.536 108.800 -0.137 0.000 2.559 135 G HA2 0.245 4.203 3.960 -0.003 0.000 0.235 135 G HA3 0.245 4.203 3.960 -0.003 0.000 0.235 135 G C 0.703 175.512 174.900 -0.152 0.000 1.266 135 G CA -0.407 44.606 45.100 -0.146 0.000 0.847 135 G HN 0.416 nan 8.290 nan 0.000 0.583 136 L N 0.590 121.707 121.223 -0.177 0.000 2.465 136 L HA 0.077 4.415 4.340 -0.003 0.000 0.224 136 L C 1.814 178.499 176.870 -0.309 0.000 1.145 136 L CA 0.473 55.173 54.840 -0.232 0.000 0.834 136 L CB -0.208 41.682 42.059 -0.281 0.000 0.944 136 L HN 0.409 nan 8.230 nan 0.000 0.451 137 L N 0.514 121.511 121.223 -0.376 0.000 2.728 137 L HA 0.106 4.444 4.340 -0.003 0.000 0.235 137 L C 0.888 177.509 176.870 -0.415 0.000 1.197 137 L CA -0.327 54.204 54.840 -0.516 0.000 0.992 137 L CB -0.393 41.123 42.059 -0.905 0.000 1.263 137 L HN 0.364 nan 8.230 nan 0.000 0.484 138 Q N 0.008 119.666 119.800 -0.237 0.000 2.395 138 Q HA 0.260 4.598 4.340 -0.003 0.000 0.271 138 Q C 0.981 176.921 176.000 -0.098 0.000 1.026 138 Q CA 0.587 56.311 55.803 -0.131 0.000 0.900 138 Q CB 0.593 29.282 28.738 -0.081 0.000 1.266 138 Q HN 0.273 nan 8.270 nan 0.000 0.430 139 G N 1.379 110.156 108.800 -0.038 0.000 2.217 139 G HA2 -0.253 3.705 3.960 -0.003 0.000 0.246 139 G HA3 -0.253 3.705 3.960 -0.003 0.000 0.246 139 G C -0.175 174.747 174.900 0.037 0.000 0.990 139 G CA 0.233 45.331 45.100 -0.002 0.000 0.627 139 G HN 0.560 nan 8.290 nan 0.000 0.522 140 K N 0.000 120.415 120.400 0.024 0.000 2.118 140 K HA 0.772 5.090 4.320 -0.003 0.000 0.254 140 K C -0.033 176.763 176.600 0.327 0.000 0.961 140 K CA -0.678 55.699 56.287 0.149 0.000 0.876 140 K CB 1.623 34.163 32.500 0.068 0.000 1.077 140 K HN 0.161 nan 8.250 nan 0.000 0.440 141 L N 1.233 122.675 121.223 0.365 0.000 2.334 141 L HA 0.679 5.017 4.340 -0.003 0.000 0.273 141 L C -0.480 176.540 176.870 0.251 0.000 1.013 141 L CA -0.835 54.179 54.840 0.290 0.000 0.816 141 L CB 1.897 44.052 42.059 0.160 0.000 1.278 141 L HN 0.708 nan 8.230 nan 0.000 0.431 142 A N 3.187 126.054 122.820 0.078 0.000 2.435 142 A HA 0.882 5.200 4.320 -0.003 0.000 0.304 142 A C -1.522 176.056 177.584 -0.010 0.000 1.064 142 A CA -0.483 51.490 52.037 -0.106 0.000 0.727 142 A CB 1.977 20.681 19.000 -0.493 0.000 1.284 142 A HN 0.678 nan 8.150 nan 0.000 0.415 143 L N 2.029 123.285 121.223 0.055 0.000 2.493 143 L HA 0.600 4.938 4.340 -0.003 0.000 0.265 143 L C -1.845 175.118 176.870 0.155 0.000 0.954 143 L CA -0.676 54.208 54.840 0.074 0.000 0.844 143 L CB 1.606 43.704 42.059 0.066 0.000 1.302 143 L HN 0.708 nan 8.230 nan 0.000 0.405 144 L N 3.823 125.110 121.223 0.107 0.000 2.264 144 L HA 0.427 4.765 4.340 -0.003 0.000 0.289 144 L C 0.138 176.938 176.870 -0.117 0.000 1.044 144 L CA -0.177 54.739 54.840 0.128 0.000 0.807 144 L CB 1.594 43.753 42.059 0.166 0.000 1.192 144 L HN 0.566 nan 8.230 nan 0.000 0.425 145 S N 3.609 119.159 115.700 -0.250 0.000 2.532 145 S HA 0.599 5.067 4.470 -0.003 0.000 0.318 145 S C -0.491 173.693 174.600 -0.694 0.000 1.083 145 S CA -0.562 57.303 58.200 -0.558 0.000 1.131 145 S CB 0.495 63.257 63.200 -0.730 0.000 0.973 145 S HN 0.300 nan 8.310 nan 0.000 0.468 146 V N 4.322 123.815 119.914 -0.700 0.000 2.667 146 V HA 0.728 4.846 4.120 -0.003 0.000 0.308 146 V C 0.454 176.227 176.094 -0.535 0.000 1.048 146 V CA -0.836 60.978 62.300 -0.810 0.000 0.928 146 V CB 1.938 33.361 31.823 -0.665 0.000 1.004 146 V HN 0.895 nan 8.190 nan 0.000 0.444 147 T N -0.381 113.926 114.554 -0.411 0.000 2.908 147 T HA 0.851 5.199 4.350 -0.003 0.000 0.290 147 T C -0.311 174.267 174.700 -0.203 0.000 1.034 147 T CA -0.385 61.581 62.100 -0.223 0.000 1.010 147 T CB 1.979 70.840 68.868 -0.012 0.000 1.068 147 T HN 0.992 nan 8.240 nan 0.000 0.481 148 T N -1.826 112.640 114.554 -0.146 0.000 2.865 148 T HA 0.705 5.053 4.350 -0.003 0.000 0.294 148 T C 1.111 175.828 174.700 0.027 0.000 1.119 148 T CA -0.296 61.769 62.100 -0.060 0.000 1.007 148 T CB 1.421 70.284 68.868 -0.008 0.000 1.225 148 T HN 0.810 nan 8.240 nan 0.000 0.515 149 G N -0.201 108.635 108.800 0.061 0.000 2.490 149 G HA2 0.451 4.409 3.960 -0.003 0.000 0.211 149 G HA3 0.451 4.409 3.960 -0.003 0.000 0.211 149 G C 0.788 175.746 174.900 0.097 0.000 1.159 149 G CA 0.090 45.215 45.100 0.043 0.000 0.819 149 G HN 1.095 nan 8.290 nan 0.000 0.539 150 G N 0.371 109.292 108.800 0.202 0.000 2.569 150 G HA2 0.420 4.378 3.960 -0.003 0.000 0.249 150 G HA3 0.420 4.378 3.960 -0.003 0.000 0.249 150 G C 0.466 175.538 174.900 0.287 0.000 1.216 150 G CA 0.512 45.725 45.100 0.188 0.000 0.845 150 G HN 0.462 nan 8.290 nan 0.000 0.568 151 T N -1.659 112.957 114.554 0.104 0.000 2.816 151 T HA 0.490 4.838 4.350 -0.003 0.000 0.282 151 T C 1.766 176.359 174.700 -0.179 0.000 0.993 151 T CA 0.275 62.389 62.100 0.024 0.000 0.994 151 T CB 1.423 70.258 68.868 -0.056 0.000 1.025 151 T HN 0.849 nan 8.240 nan 0.000 0.529 152 A N 0.534 122.992 122.820 -0.603 0.000 1.908 152 A HA -0.100 4.218 4.320 -0.003 0.000 0.218 152 A C 2.341 179.643 177.584 -0.470 0.000 1.181 152 A CA 1.383 52.742 52.037 -1.131 0.000 0.627 152 A CB -0.948 17.492 19.000 -0.934 0.000 0.818 152 A HN 0.907 nan 8.150 nan 0.000 0.445 153 E N -0.323 119.709 120.200 -0.279 0.000 2.085 153 E HA -0.212 4.136 4.350 -0.003 0.000 0.194 153 E C 2.042 178.552 176.600 -0.150 0.000 0.994 153 E CA 1.535 57.831 56.400 -0.174 0.000 0.801 153 E CB -0.406 29.220 29.700 -0.124 0.000 0.743 153 E HN 0.749 nan 8.360 nan 0.000 0.453 154 M N -0.614 118.884 119.600 -0.169 0.000 2.296 154 M HA -0.150 4.328 4.480 -0.003 0.000 0.265 154 M C 0.606 176.744 176.300 -0.269 0.000 1.064 154 M CA 0.974 56.145 55.300 -0.215 0.000 1.109 154 M CB -0.100 32.332 32.600 -0.280 0.000 1.396 154 M HN -0.007 nan 8.290 nan 0.000 0.430 155 Y N 1.182 121.427 120.300 -0.092 0.000 2.928 155 Y HA 0.169 4.719 4.550 -0.001 0.000 0.390 155 Y C 0.823 176.643 175.900 -0.133 0.000 1.101 155 Y CA -0.504 57.571 58.100 -0.043 0.000 1.777 155 Y CB -0.614 37.898 38.460 0.087 0.000 1.720 155 Y HN 0.072 nan 8.280 nan 0.000 0.484 156 T N -4.772 109.761 114.554 -0.036 0.000 2.907 156 T HA 0.360 4.708 4.350 -0.003 0.000 0.290 156 T C 1.101 175.751 174.700 -0.083 0.000 1.066 156 T CA -1.050 60.993 62.100 -0.096 0.000 1.012 156 T CB 2.016 70.826 68.868 -0.097 0.000 1.184 156 T HN 0.109 nan 8.240 nan 0.000 0.522 157 K N 0.387 120.724 120.400 -0.104 0.000 2.034 157 K HA -0.146 4.172 4.320 -0.003 0.000 0.214 157 K C 2.218 178.844 176.600 0.044 0.000 1.051 157 K CA 2.239 58.517 56.287 -0.014 0.000 0.931 157 K CB -0.693 31.809 32.500 0.004 0.000 0.715 157 K HN 0.880 nan 8.250 nan 0.000 0.446 158 T N -1.665 112.893 114.554 0.007 0.000 3.148 158 T HA 0.100 4.448 4.350 -0.003 0.000 0.253 158 T C 0.883 175.585 174.700 0.004 0.000 1.134 158 T CA -0.045 62.062 62.100 0.011 0.000 1.051 158 T CB 0.060 68.925 68.868 -0.005 0.000 0.959 158 T HN 0.159 nan 8.240 nan 0.000 0.525 159 G N 0.329 109.126 108.800 -0.005 0.000 2.572 159 G HA2 0.393 4.351 3.960 -0.003 0.000 0.261 159 G HA3 0.393 4.351 3.960 -0.003 0.000 0.261 159 G C 0.943 175.847 174.900 0.007 0.000 1.197 159 G CA -0.328 44.758 45.100 -0.024 0.000 0.870 159 G HN 0.123 nan 8.290 nan 0.000 0.548 160 V N 0.609 120.513 119.914 -0.015 0.000 2.626 160 V HA -0.128 3.990 4.120 -0.003 0.000 0.252 160 V C 1.981 178.118 176.094 0.071 0.000 1.067 160 V CA 2.132 64.443 62.300 0.018 0.000 1.081 160 V CB -0.668 31.153 31.823 -0.003 0.000 0.686 160 V HN 0.750 nan 8.190 nan 0.000 0.468 161 N N -0.556 118.163 118.700 0.033 0.000 2.373 161 N HA 0.340 5.078 4.740 -0.003 0.000 0.181 161 N C 0.726 176.464 175.510 0.379 0.000 1.082 161 N CA 0.445 53.612 53.050 0.195 0.000 0.885 161 N CB 0.490 38.796 38.487 -0.302 0.000 0.977 161 N HN 0.614 nan 8.380 nan 0.000 0.462 162 G N 1.545 110.494 108.800 0.248 0.000 2.795 162 G HA2 -0.250 3.708 3.960 -0.003 0.000 0.664 162 G HA3 -0.250 3.708 3.960 -0.003 0.000 0.664 162 G C -1.048 173.888 174.900 0.060 0.000 1.381 162 G CA -0.760 44.532 45.100 0.319 0.000 0.853 162 G HN 0.263 nan 8.290 nan 0.000 0.545 163 D N -0.471 119.605 120.400 -0.540 0.000 2.399 163 D HA 0.442 5.079 4.640 -0.003 0.000 0.241 163 D C 2.076 178.147 176.300 -0.382 0.000 1.133 163 D CA 1.040 54.682 54.000 -0.596 0.000 0.890 163 D CB 0.880 41.105 40.800 -0.959 0.000 1.201 163 D HN 0.952 nan 8.370 nan 0.000 0.432 164 S N 3.457 119.037 115.700 -0.200 0.000 2.400 164 S HA -0.246 4.222 4.470 -0.003 0.000 0.232 164 S C 1.732 175.828 174.600 -0.839 0.000 1.025 164 S CA 0.784 58.729 58.200 -0.426 0.000 0.993 164 S CB -0.231 62.855 63.200 -0.190 0.000 0.808 164 S HN 0.553 nan 8.310 nan 0.000 0.478 165 R N -0.350 119.832 120.500 -0.529 0.000 2.193 165 R HA -0.026 4.312 4.340 -0.003 0.000 0.229 165 R C 1.912 178.196 176.300 -0.025 0.000 1.110 165 R CA 1.301 57.182 56.100 -0.364 0.000 0.988 165 R CB -0.478 29.492 30.300 -0.549 0.000 0.871 165 R HN 0.467 nan 8.270 nan 0.000 0.458 166 Y N 0.583 120.863 120.300 -0.032 0.000 2.128 166 Y HA -0.234 4.313 4.550 -0.005 0.000 0.284 166 Y C 2.063 178.205 175.900 0.403 0.000 1.154 166 Y CA 0.783 59.061 58.100 0.297 0.000 1.149 166 Y CB -1.069 37.628 38.460 0.394 0.000 0.976 166 Y HN 0.117 nan 8.280 nan 0.000 0.505 167 F N -1.502 118.762 119.950 0.524 0.000 2.748 167 F HA 0.119 4.643 4.527 -0.004 0.000 0.299 167 F C 1.411 177.441 175.800 0.383 0.000 1.154 167 F CA 0.371 58.642 58.000 0.452 0.000 1.446 167 F CB -1.404 37.780 39.000 0.306 0.000 1.112 167 F HN -0.069 nan 8.300 nan 0.000 0.584 168 L N -0.558 120.816 121.223 0.252 0.000 2.341 168 L HA -0.085 4.253 4.340 -0.003 0.000 0.214 168 L C 2.510 179.656 176.870 0.459 0.000 1.115 168 L CA 0.364 55.417 54.840 0.355 0.000 0.820 168 L CB -0.729 41.486 42.059 0.259 0.000 0.944 168 L HN 0.505 nan 8.230 nan 0.000 0.452 169 W N 3.096 124.548 121.300 0.253 0.000 2.302 169 W HA -0.210 4.449 4.660 -0.003 0.000 0.320 169 W C -0.804 175.805 176.519 0.149 0.000 1.241 169 W CA 1.894 59.255 57.345 0.026 0.000 1.264 169 W CB -1.328 28.239 29.460 0.179 0.000 1.154 169 W HN 0.107 nan 8.180 nan 0.000 0.483 170 P HA -0.171 nan 4.420 nan 0.000 0.218 170 P C 1.817 179.099 177.300 -0.031 0.000 1.149 170 P CA 2.009 65.133 63.100 0.041 0.000 0.817 170 P CB -0.333 31.471 31.700 0.173 0.000 0.785 171 L N -1.254 119.999 121.223 0.050 0.000 2.071 171 L HA -0.093 4.245 4.340 -0.003 0.000 0.201 171 L C 2.640 179.497 176.870 -0.022 0.000 1.076 171 L CA 1.342 56.173 54.840 -0.014 0.000 0.755 171 L CB -1.090 40.986 42.059 0.030 0.000 0.915 171 L HN -0.079 nan 8.230 nan 0.000 0.445 172 Q N -0.931 118.911 119.800 0.069 0.000 2.046 172 Q HA -0.224 4.114 4.340 -0.003 0.000 0.200 172 Q C 2.105 178.160 176.000 0.092 0.000 0.975 172 Q CA 1.838 57.699 55.803 0.097 0.000 0.836 172 Q CB -0.124 28.750 28.738 0.228 0.000 0.896 172 Q HN 0.493 nan 8.270 nan 0.000 0.428 173 H N -0.420 118.551 119.070 -0.166 0.000 2.320 173 H HA 0.072 4.626 4.556 -0.003 0.000 0.309 173 H C 2.021 177.250 175.328 -0.166 0.000 1.057 173 H CA 1.568 57.455 56.048 -0.267 0.000 1.374 173 H CB -0.386 28.717 29.762 -1.097 0.000 1.421 173 H HN 0.231 nan 8.280 nan 0.000 0.532 174 G N -1.354 107.217 108.800 -0.382 0.000 2.448 174 G HA2 -0.189 3.769 3.960 -0.003 0.000 0.219 174 G HA3 -0.189 3.769 3.960 -0.003 0.000 0.219 174 G C 1.191 175.924 174.900 -0.278 0.000 1.127 174 G CA 1.478 46.385 45.100 -0.322 0.000 0.766 174 G HN 0.495 nan 8.290 nan 0.000 0.552 175 T N 0.060 114.524 114.554 -0.150 0.000 3.286 175 T HA 0.191 4.539 4.350 -0.003 0.000 0.237 175 T C 2.359 177.115 174.700 0.093 0.000 0.969 175 T CA 0.038 62.094 62.100 -0.073 0.000 1.298 175 T CB -0.232 68.583 68.868 -0.088 0.000 1.053 175 T HN 0.056 nan 8.240 nan 0.000 0.402 176 L N 0.711 121.993 121.223 0.098 0.000 1.994 176 L HA -0.103 4.235 4.340 -0.003 0.000 0.208 176 L C 2.646 179.762 176.870 0.409 0.000 1.071 176 L CA 1.862 56.857 54.840 0.259 0.000 0.745 176 L CB -0.757 41.323 42.059 0.035 0.000 0.892 176 L HN 0.467 nan 8.230 nan 0.000 0.431 177 H N -0.645 118.521 119.070 0.160 0.000 2.353 177 H HA -0.259 4.295 4.556 -0.004 0.000 0.300 177 H C 2.275 177.689 175.328 0.143 0.000 1.090 177 H CA 1.587 57.741 56.048 0.177 0.000 1.327 177 H CB 0.068 29.923 29.762 0.155 0.000 1.383 177 H HN 0.243 nan 8.280 nan 0.000 0.508 178 F N 0.898 120.755 119.950 -0.155 0.000 2.154 178 F HA -0.240 4.285 4.527 -0.003 0.000 0.301 178 F C 2.068 177.723 175.800 -0.242 0.000 1.087 178 F CA 1.382 59.007 58.000 -0.625 0.000 1.274 178 F CB -0.400 38.145 39.000 -0.759 0.000 1.009 178 F HN 0.228 nan 8.300 nan 0.000 0.485 179 C N 0.605 119.970 119.300 0.109 0.000 2.626 179 C HA 0.414 4.872 4.460 -0.003 0.000 0.266 179 C C 1.940 176.895 174.990 -0.059 0.000 1.317 179 C CA 0.680 59.745 59.018 0.077 0.000 1.716 179 C CB -1.147 26.730 27.740 0.228 0.000 1.819 179 C HN 0.889 nan 8.230 nan 0.000 0.578 180 G N -0.114 108.701 108.800 0.024 0.000 2.194 180 G HA2 -0.229 3.729 3.960 -0.003 0.000 0.236 180 G HA3 -0.229 3.729 3.960 -0.003 0.000 0.236 180 G C 0.030 174.950 174.900 0.034 0.000 0.987 180 G CA -0.450 44.650 45.100 0.001 0.000 0.635 180 G HN 0.389 nan 8.290 nan 0.000 0.520 181 F N 1.729 121.739 119.950 0.100 0.000 2.553 181 F HA 0.449 4.974 4.527 -0.003 0.000 0.356 181 F C 1.307 177.127 175.800 0.035 0.000 1.142 181 F CA 0.438 58.488 58.000 0.083 0.000 1.322 181 F CB 0.631 39.702 39.000 0.117 0.000 1.126 181 F HN -0.078 nan 8.300 nan 0.000 0.599 182 K N 1.734 122.280 120.400 0.244 0.000 2.156 182 K HA 0.527 4.845 4.320 -0.003 0.000 0.271 182 K C -1.175 175.475 176.600 0.082 0.000 0.995 182 K CA -0.712 55.621 56.287 0.078 0.000 0.890 182 K CB 1.654 34.190 32.500 0.059 0.000 1.073 182 K HN 0.263 nan 8.250 nan 0.000 0.454 183 V N 5.117 125.013 119.914 -0.029 0.000 2.370 183 V HA 0.261 4.379 4.120 -0.003 0.000 0.283 183 V C 0.154 176.182 176.094 -0.110 0.000 1.023 183 V CA -0.836 61.427 62.300 -0.061 0.000 0.857 183 V CB 0.874 32.635 31.823 -0.104 0.000 0.985 183 V HN 0.621 nan 8.190 nan 0.000 0.443 184 L N 3.446 124.629 121.223 -0.068 0.000 2.439 184 L HA 0.579 4.917 4.340 -0.003 0.000 0.261 184 L C 1.067 177.885 176.870 -0.086 0.000 1.153 184 L CA -0.412 54.386 54.840 -0.070 0.000 0.808 184 L CB 0.758 42.791 42.059 -0.044 0.000 1.126 184 L HN 0.756 nan 8.230 nan 0.000 0.460 185 A N 3.172 125.956 122.820 -0.060 0.000 2.540 185 A HA 0.243 4.561 4.320 -0.003 0.000 0.239 185 A C -2.093 175.496 177.584 0.008 0.000 1.061 185 A CA -0.772 51.256 52.037 -0.014 0.000 0.758 185 A CB -0.766 18.269 19.000 0.058 0.000 0.991 185 A HN 0.454 nan 8.150 nan 0.000 0.502 186 P HA 0.151 nan 4.420 nan 0.000 0.272 186 P C -0.835 176.423 177.300 -0.069 0.000 1.223 186 P CA -0.105 62.982 63.100 -0.021 0.000 0.784 186 P CB 0.711 32.412 31.700 0.002 0.000 0.923 187 Q N 2.148 121.834 119.800 -0.189 0.000 2.372 187 Q HA 0.402 4.740 4.340 -0.003 0.000 0.259 187 Q C -1.096 174.673 176.000 -0.385 0.000 0.993 187 Q CA -0.264 55.368 55.803 -0.285 0.000 0.854 187 Q CB 0.139 28.530 28.738 -0.579 0.000 1.231 187 Q HN 0.255 nan 8.270 nan 0.000 0.462 188 I N 3.142 123.501 120.570 -0.351 0.000 2.354 188 I HA 0.310 4.478 4.170 -0.003 0.000 0.286 188 I C -0.498 175.279 176.117 -0.566 0.000 1.007 188 I CA -0.484 60.478 61.300 -0.564 0.000 1.167 188 I CB 1.295 38.819 38.000 -0.793 0.000 1.320 188 I HN 0.525 nan 8.210 nan 0.000 0.458 189 S N 6.946 122.379 115.700 -0.446 0.000 2.415 189 S HA 0.476 4.944 4.470 -0.003 0.000 0.313 189 S C -0.223 174.237 174.600 -0.234 0.000 1.067 189 S CA -0.404 57.685 58.200 -0.185 0.000 1.099 189 S CB -0.164 63.087 63.200 0.085 0.000 0.991 189 S HN 0.230 nan 8.310 nan 0.000 0.491 190 F N 1.979 121.902 119.950 -0.044 0.000 2.443 190 F HA 0.379 4.905 4.527 -0.002 0.000 0.353 190 F C 1.244 176.996 175.800 -0.080 0.000 1.101 190 F CA -0.533 57.441 58.000 -0.044 0.000 1.226 190 F CB 0.274 39.272 39.000 -0.003 0.000 1.140 190 F HN 0.734 nan 8.300 nan 0.000 0.557 191 A N 4.141 127.044 122.820 0.138 0.000 2.208 191 A HA -0.201 4.117 4.320 -0.003 0.000 0.277 191 A C -1.516 175.997 177.584 -0.119 0.000 1.377 191 A CA 0.353 52.401 52.037 0.018 0.000 0.758 191 A CB -1.482 17.550 19.000 0.054 0.000 1.122 191 A HN 0.602 nan 8.150 nan 0.000 0.350 192 P HA -0.145 nan 4.420 nan 0.000 0.221 192 P C 1.114 178.217 177.300 -0.329 0.000 1.150 192 P CA 1.409 64.183 63.100 -0.543 0.000 0.800 192 P CB 0.149 31.090 31.700 -1.265 0.000 0.787 193 E N -0.469 119.612 120.200 -0.198 0.000 2.106 193 E HA -0.100 4.248 4.350 -0.003 0.000 0.192 193 E C 1.964 178.515 176.600 -0.083 0.000 0.984 193 E CA 0.792 57.125 56.400 -0.112 0.000 0.806 193 E CB -0.221 29.441 29.700 -0.064 0.000 0.750 193 E HN 0.199 nan 8.360 nan 0.000 0.458 194 I N 0.898 121.423 120.570 -0.075 0.000 2.584 194 I HA 0.021 4.189 4.170 -0.003 0.000 0.255 194 I C 1.349 177.433 176.117 -0.055 0.000 1.145 194 I CA 0.202 61.471 61.300 -0.051 0.000 1.462 194 I CB -1.219 36.760 38.000 -0.034 0.000 1.102 194 I HN -0.098 nan 8.210 nan 0.000 0.433 195 A N 1.503 124.275 122.820 -0.080 0.000 2.492 195 A HA 0.258 4.576 4.320 -0.003 0.000 0.236 195 A C 0.975 178.525 177.584 -0.058 0.000 1.078 195 A CA 0.226 52.221 52.037 -0.071 0.000 0.773 195 A CB 0.022 18.960 19.000 -0.104 0.000 1.023 195 A HN 0.456 nan 8.150 nan 0.000 0.504 196 S N -0.215 115.465 115.700 -0.034 0.000 2.681 196 S HA 0.290 4.758 4.470 -0.003 0.000 0.270 196 S C 0.909 175.503 174.600 -0.010 0.000 1.209 196 S CA 0.398 58.587 58.200 -0.019 0.000 0.988 196 S CB 0.901 64.096 63.200 -0.008 0.000 1.006 196 S HN 0.788 nan 8.310 nan 0.000 0.558 197 E N 0.801 121.002 120.200 0.002 0.000 2.058 197 E HA -0.186 4.161 4.350 -0.003 0.000 0.194 197 E C 1.611 178.229 176.600 0.030 0.000 0.997 197 E CA 1.992 58.403 56.400 0.018 0.000 0.801 197 E CB -0.490 29.221 29.700 0.018 0.000 0.746 197 E HN 0.740 nan 8.360 nan 0.000 0.450 198 E N 0.632 120.846 120.200 0.023 0.000 2.051 198 E HA -0.167 4.181 4.350 -0.003 0.000 0.192 198 E C 2.066 178.688 176.600 0.037 0.000 0.991 198 E CA 1.571 57.989 56.400 0.029 0.000 0.799 198 E CB -0.229 29.483 29.700 0.020 0.000 0.748 198 E HN 0.449 nan 8.360 nan 0.000 0.449 199 E N 0.302 120.518 120.200 0.026 0.000 2.110 199 E HA -0.149 4.199 4.350 -0.003 0.000 0.193 199 E C 2.166 178.798 176.600 0.053 0.000 0.988 199 E CA 0.836 57.254 56.400 0.029 0.000 0.804 199 E CB -0.100 29.603 29.700 0.005 0.000 0.745 199 E HN 0.161 nan 8.360 nan 0.000 0.458 200 R N 0.949 121.478 120.500 0.048 0.000 2.075 200 R HA -0.068 4.270 4.340 -0.003 0.000 0.232 200 R C 2.266 178.720 176.300 0.257 0.000 1.126 200 R CA 1.127 57.303 56.100 0.128 0.000 0.963 200 R CB -0.103 30.243 30.300 0.077 0.000 0.858 200 R HN 0.030 nan 8.270 nan 0.000 0.435 201 K N -0.164 120.327 120.400 0.152 0.000 2.147 201 K HA -0.075 4.243 4.320 -0.003 0.000 0.205 201 K C 2.136 178.801 176.600 0.108 0.000 1.049 201 K CA 1.267 57.626 56.287 0.119 0.000 0.936 201 K CB -0.185 32.358 32.500 0.072 0.000 0.722 201 K HN 0.297 nan 8.250 nan 0.000 0.446 202 G N 1.254 110.115 108.800 0.102 0.000 2.402 202 G HA2 -0.231 3.727 3.960 -0.003 0.000 0.216 202 G HA3 -0.231 3.727 3.960 -0.003 0.000 0.216 202 G C 1.485 176.455 174.900 0.118 0.000 1.162 202 G CA 0.533 45.687 45.100 0.089 0.000 0.777 202 G HN 0.115 nan 8.290 nan 0.000 0.539 203 M N 0.123 119.824 119.600 0.170 0.000 2.159 203 M HA -0.045 4.433 4.480 -0.003 0.000 0.263 203 M C 2.645 179.055 176.300 0.183 0.000 1.063 203 M CA 0.823 56.248 55.300 0.208 0.000 1.110 203 M CB -0.218 32.581 32.600 0.331 0.000 1.374 203 M HN 0.122 nan 8.290 nan 0.000 0.411 204 V N 0.265 120.271 119.914 0.153 0.000 2.307 204 V HA -0.203 3.915 4.120 -0.003 0.000 0.245 204 V C 2.617 178.768 176.094 0.095 0.000 1.045 204 V CA 1.948 64.277 62.300 0.049 0.000 1.024 204 V CB -1.184 30.623 31.823 -0.026 0.000 0.651 204 V HN 0.498 nan 8.190 nan 0.000 0.449 205 A N 0.013 122.879 122.820 0.076 0.000 1.972 205 A HA -0.074 4.244 4.320 -0.003 0.000 0.219 205 A C 2.394 180.016 177.584 0.064 0.000 1.169 205 A CA 1.925 53.992 52.037 0.050 0.000 0.635 205 A CB -0.665 18.359 19.000 0.040 0.000 0.810 205 A HN 0.560 nan 8.150 nan 0.000 0.446 206 A N -1.231 121.650 122.820 0.102 0.000 1.930 206 A HA -0.166 4.152 4.320 -0.003 0.000 0.217 206 A C 2.109 179.797 177.584 0.172 0.000 1.175 206 A CA 1.237 53.341 52.037 0.112 0.000 0.627 206 A CB -0.875 18.195 19.000 0.117 0.000 0.815 206 A HN 0.873 nan 8.150 nan 0.000 0.443 207 W N 1.689 122.961 121.300 -0.048 0.000 2.379 207 W HA -0.242 4.416 4.660 -0.003 0.000 0.307 207 W C 2.493 178.964 176.519 -0.079 0.000 1.200 207 W CA 1.950 59.250 57.345 -0.076 0.000 1.297 207 W CB -0.130 29.266 29.460 -0.107 0.000 1.140 207 W HN 0.514 nan 8.180 nan 0.000 0.507 208 S N 0.358 115.990 115.700 -0.113 0.000 2.370 208 S HA -0.368 4.100 4.470 -0.003 0.000 0.226 208 S C 1.836 176.314 174.600 -0.204 0.000 1.033 208 S CA 1.691 59.733 58.200 -0.264 0.000 1.011 208 S CB -1.107 62.011 63.200 -0.135 0.000 0.852 208 S HN 0.573 nan 8.310 nan 0.000 0.457 209 Q N 1.483 121.227 119.800 -0.093 0.000 2.084 209 Q HA -0.150 4.188 4.340 -0.003 0.000 0.202 209 Q C 2.503 178.450 176.000 -0.089 0.000 0.978 209 Q CA 1.388 57.151 55.803 -0.067 0.000 0.844 209 Q CB -0.188 28.541 28.738 -0.016 0.000 0.898 209 Q HN 0.695 nan 8.270 nan 0.000 0.426 210 R N 0.087 120.539 120.500 -0.080 0.000 2.081 210 R HA -0.119 4.219 4.340 -0.003 0.000 0.235 210 R C 2.259 178.428 176.300 -0.218 0.000 1.131 210 R CA 1.248 57.297 56.100 -0.085 0.000 0.960 210 R CB -0.269 30.052 30.300 0.034 0.000 0.856 210 R HN 0.351 nan 8.270 nan 0.000 0.436 211 L N 0.758 121.740 121.223 -0.401 0.000 2.191 211 L HA -0.194 4.144 4.340 -0.003 0.000 0.212 211 L C 2.507 179.202 176.870 -0.292 0.000 1.103 211 L CA 1.288 55.835 54.840 -0.489 0.000 0.769 211 L CB -0.374 41.274 42.059 -0.685 0.000 0.908 211 L HN 0.361 nan 8.230 nan 0.000 0.438 212 Q N -0.513 119.172 119.800 -0.193 0.000 2.181 212 Q HA -0.187 4.151 4.340 -0.003 0.000 0.205 212 Q C 1.429 177.397 176.000 -0.054 0.000 0.980 212 Q CA 1.983 57.728 55.803 -0.096 0.000 0.862 212 Q CB -0.103 28.594 28.738 -0.069 0.000 0.905 212 Q HN 0.596 nan 8.270 nan 0.000 0.429 213 T N -2.570 111.933 114.554 -0.085 0.000 3.252 213 T HA 0.200 4.548 4.350 -0.003 0.000 0.286 213 T C 1.188 175.825 174.700 -0.105 0.000 1.013 213 T CA -0.473 61.600 62.100 -0.044 0.000 0.914 213 T CB 0.242 69.096 68.868 -0.022 0.000 1.131 213 T HN 0.076 nan 8.240 nan 0.000 0.529 214 I N 0.653 121.065 120.570 -0.264 0.000 2.335 214 I HA -0.037 4.131 4.170 -0.003 0.000 0.251 214 I C 1.120 176.991 176.117 -0.409 0.000 1.129 214 I CA 1.178 62.228 61.300 -0.417 0.000 1.402 214 I CB -0.428 37.165 38.000 -0.678 0.000 1.069 214 I HN 0.482 nan 8.210 nan 0.000 0.424 215 W N 1.094 122.376 121.300 -0.032 0.000 2.825 215 W HA -0.055 4.603 4.660 -0.003 0.000 0.243 215 W C 2.148 178.660 176.519 -0.010 0.000 1.293 215 W CA 0.070 57.404 57.345 -0.018 0.000 1.403 215 W CB -0.195 29.252 29.460 -0.022 0.000 1.134 215 W HN 0.025 nan 8.180 nan 0.000 0.666 216 K N 0.216 120.691 120.400 0.124 0.000 2.367 216 K HA 0.067 4.385 4.320 -0.003 0.000 0.194 216 K C 0.282 176.908 176.600 0.043 0.000 1.027 216 K CA 0.143 56.480 56.287 0.084 0.000 1.075 216 K CB 0.229 32.766 32.500 0.061 0.000 0.845 216 K HN 0.152 nan 8.250 nan 0.000 0.529 217 E N 1.516 121.723 120.200 0.011 0.000 2.373 217 E HA 0.051 4.399 4.350 -0.003 0.000 0.263 217 E C -0.215 176.391 176.600 0.010 0.000 1.073 217 E CA 0.030 56.428 56.400 -0.003 0.000 0.894 217 E CB 0.802 30.479 29.700 -0.039 0.000 1.008 217 E HN 0.012 nan 8.360 nan 0.000 0.420 218 E N 2.433 122.637 120.200 0.006 0.000 2.222 218 E HA 0.310 4.658 4.350 -0.003 0.000 0.272 218 E C -2.097 174.491 176.600 -0.019 0.000 0.982 218 E CA -1.972 54.430 56.400 0.005 0.000 0.842 218 E CB 1.022 30.728 29.700 0.009 0.000 1.144 218 E HN 0.345 nan 8.360 nan 0.000 0.397 219 P HA 0.207 nan 4.420 nan 0.000 0.276 219 P C 0.095 177.321 177.300 -0.123 0.000 1.261 219 P CA -0.545 62.511 63.100 -0.075 0.000 0.800 219 P CB 0.701 32.363 31.700 -0.062 0.000 1.066 220 I N -1.608 118.819 120.570 -0.239 0.000 2.834 220 I HA 0.426 4.594 4.170 -0.003 0.000 0.305 220 I C -2.654 173.247 176.117 -0.360 0.000 1.008 220 I CA -3.210 57.865 61.300 -0.374 0.000 1.273 220 I CB -0.409 37.071 38.000 -0.865 0.000 1.432 220 I HN 0.101 nan 8.210 nan 0.000 0.557 221 P HA 0.204 nan 4.420 nan 0.000 0.280 221 P C -0.373 176.841 177.300 -0.143 0.000 1.386 221 P CA -0.286 62.748 63.100 -0.110 0.000 0.899 221 P CB -0.019 31.719 31.700 0.063 0.000 1.098 222 C N 5.192 124.411 119.300 -0.134 0.000 2.773 222 C HA 0.268 4.726 4.460 -0.003 0.000 0.442 222 C C 0.848 176.068 174.990 0.383 0.000 1.028 222 C CA 0.271 59.331 59.018 0.072 0.000 1.164 222 C CB -2.551 25.188 27.740 -0.001 0.000 1.593 222 C HN 0.647 nan 8.230 nan 0.000 0.557 223 T N 0.132 114.956 114.554 0.450 0.000 2.888 223 T HA 0.644 4.992 4.350 -0.003 0.000 0.288 223 T C 1.002 176.057 174.700 0.592 0.000 1.063 223 T CA -0.049 62.323 62.100 0.453 0.000 1.010 223 T CB 1.557 70.632 68.868 0.344 0.000 1.214 223 T HN 0.388 nan 8.240 nan 0.000 0.533 224 A N -0.007 123.055 122.820 0.404 0.000 1.933 224 A HA -0.106 4.211 4.320 -0.003 0.000 0.218 224 A C 2.195 179.932 177.584 0.255 0.000 1.175 224 A CA 1.788 53.955 52.037 0.217 0.000 0.628 224 A CB -1.480 17.596 19.000 0.128 0.000 0.814 224 A HN 1.057 nan 8.150 nan 0.000 0.444 225 H N -2.353 116.843 119.070 0.211 0.000 2.353 225 H HA -0.220 4.334 4.556 -0.003 0.000 0.300 225 H C 2.019 177.435 175.328 0.145 0.000 1.090 225 H CA 2.142 58.287 56.048 0.163 0.000 1.327 225 H CB -0.366 29.480 29.762 0.140 0.000 1.383 225 H HN 0.699 nan 8.280 nan 0.000 0.508 226 W N 1.464 122.799 121.300 0.058 0.000 2.358 226 W HA -0.198 4.460 4.660 -0.002 0.000 0.303 226 W C 2.303 178.662 176.519 -0.266 0.000 1.208 226 W CA 2.240 59.532 57.345 -0.088 0.000 1.274 226 W CB -0.426 29.007 29.460 -0.045 0.000 1.138 226 W HN 0.347 nan 8.180 nan 0.000 0.515 227 H N -2.288 116.748 119.070 -0.056 0.000 2.403 227 H HA 0.010 4.564 4.556 -0.004 0.000 0.298 227 H C 1.238 176.116 175.328 -0.751 0.000 1.059 227 H CA 2.220 57.952 56.048 -0.527 0.000 1.363 227 H CB -0.440 28.821 29.762 -0.834 0.000 1.410 227 H HN 0.136 nan 8.280 nan 0.000 0.528 228 F N -1.482 118.507 119.950 0.064 0.000 2.784 228 F HA 0.367 4.892 4.527 -0.004 0.000 0.323 228 F C 1.694 177.450 175.800 -0.072 0.000 1.085 228 F CA 0.415 58.437 58.000 0.037 0.000 1.196 228 F CB 0.279 39.209 39.000 -0.118 0.000 1.053 228 F HN 0.295 nan 8.300 nan 0.000 0.578 229 G N 0.661 109.379 108.800 -0.136 0.000 2.528 229 G HA2 -0.150 3.808 3.960 -0.003 0.000 0.262 229 G HA3 -0.150 3.808 3.960 -0.003 0.000 0.262 229 G C -0.162 174.719 174.900 -0.033 0.000 1.200 229 G CA 0.346 45.261 45.100 -0.308 0.000 0.951 229 G HN 0.659 nan 8.290 nan 0.000 0.566 230 Q N 0.000 119.820 119.800 0.033 0.000 2.315 230 Q HA 0.000 4.338 4.340 -0.003 0.000 0.214 230 Q CA 0.000 55.853 55.803 0.084 0.000 1.022 230 Q CB 0.000 28.774 28.738 0.060 0.000 1.108 230 Q HN 0.000 nan 8.270 nan 0.000 0.481