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 1b80_1_B DATA FIRST_RESID 0 DATA SEQUENCE RATcSNGKTV GDASccAWFD VLDDIQQNLF HGGQcGAEAH ESIRLVFHDS DATA SEQUENCE IAISPAMEAQ GKFGGGGADG SIMIFDDIET AFHPNIGLDE IVKLQKPFVQ DATA SEQUENCE KHGVTPGDFI AFAGAVALSN cPGAPQMNFF TGRAPATQPA PDGLVPEPFH DATA SEQUENCE TVDQIINRVN DAGEFDELEL VXMLSAHSVA AVNDVDPTVQ GLPFDSTPGI DATA SEQUENCE FDSQFFVETQ LRGTAFPGSG GNQGEVESPL PGEIRIQSDH TIARDSRTAc DATA SEQUENCE EWQSFVNNQS KLVDDFQFIF LALTQLGQDP NAMTDcSDVI PQSKPIPGNL DATA SEQUENCE PFSFFPAGKT IKDVEQAcAE TPFPTLTTLP GPETSVQRIP PPPGA 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 0 R HA 0.000 nan 4.340 nan 0.000 0.208 0 R C 0.000 176.313 176.300 0.022 0.000 0.893 0 R CA 0.000 56.109 56.100 0.015 0.000 0.921 0 R CB 0.000 30.309 30.300 0.014 0.000 0.687 1 A N 1.325 124.164 122.820 0.033 0.000 2.587 1 A HA 0.745 5.059 4.320 -0.009 0.000 0.293 1 A C -1.351 176.262 177.584 0.049 0.000 1.087 1 A CA -0.680 51.381 52.037 0.039 0.000 0.692 1 A CB 2.216 21.243 19.000 0.045 0.000 1.291 1 A HN 0.491 nan 8.150 nan 0.000 0.407 2 T N 1.062 115.642 114.554 0.042 0.000 2.779 2 T HA 0.479 4.824 4.350 -0.009 0.000 0.280 2 T C -0.014 174.713 174.700 0.045 0.000 0.987 2 T CA -0.192 61.931 62.100 0.040 0.000 0.966 2 T CB 0.380 69.260 68.868 0.020 0.000 0.933 2 T HN 0.744 nan 8.240 nan 0.000 0.442 3 c N 1.896 120.530 118.600 0.056 0.000 2.480 3 c HA 0.218 4.783 4.570 -0.009 0.000 0.358 3 c C 2.470 176.557 174.090 -0.006 0.000 1.309 3 c CA -0.451 55.912 56.329 0.057 0.000 2.465 3 c CB 0.522 43.099 42.510 0.112 0.000 2.379 3 c HN 1.028 nan 8.230 nan 0.000 0.642 4 S N 2.155 117.854 115.700 -0.001 0.000 2.402 4 S HA -0.179 4.286 4.470 -0.009 0.000 0.233 4 S C 1.566 176.129 174.600 -0.062 0.000 1.030 4 S CA 2.046 60.233 58.200 -0.021 0.000 1.003 4 S CB -0.472 62.724 63.200 -0.006 0.000 0.813 4 S HN 0.907 nan 8.310 nan 0.000 0.477 5 N N 0.662 119.283 118.700 -0.130 0.000 2.449 5 N HA 0.172 4.907 4.740 -0.009 0.000 0.191 5 N C 0.986 176.398 175.510 -0.163 0.000 1.161 5 N CA 0.848 53.791 53.050 -0.178 0.000 0.863 5 N CB -0.458 37.834 38.487 -0.324 0.000 0.980 5 N HN 0.382 nan 8.380 nan 0.000 0.458 6 G N -0.451 108.280 108.800 -0.115 0.000 2.176 6 G HA2 -0.318 3.637 3.960 -0.009 0.000 0.253 6 G HA3 -0.318 3.637 3.960 -0.009 0.000 0.253 6 G C -0.223 174.634 174.900 -0.072 0.000 0.979 6 G CA 0.293 45.348 45.100 -0.075 0.000 0.641 6 G HN 0.505 nan 8.290 nan 0.000 0.530 7 K N 1.312 121.636 120.400 -0.125 0.000 2.144 7 K HA 0.549 4.864 4.320 -0.009 0.000 0.270 7 K C 0.697 177.324 176.600 0.045 0.000 1.005 7 K CA 0.257 56.516 56.287 -0.048 0.000 0.932 7 K CB 0.969 33.406 32.500 -0.106 0.000 1.021 7 K HN 0.314 nan 8.250 nan 0.000 0.462 8 T N -1.482 113.116 114.554 0.073 0.000 2.875 8 T HA 0.575 4.920 4.350 -0.009 0.000 0.284 8 T C 0.041 174.808 174.700 0.113 0.000 0.995 8 T CA -0.865 61.282 62.100 0.079 0.000 1.060 8 T CB 0.962 69.858 68.868 0.048 0.000 0.967 8 T HN 0.374 nan 8.240 nan 0.000 0.476 9 V N -0.560 119.415 119.914 0.101 0.000 3.160 9 V HA 0.881 4.996 4.120 -0.009 0.000 0.310 9 V C 1.188 177.301 176.094 0.032 0.000 1.181 9 V CA -0.560 61.790 62.300 0.083 0.000 1.047 9 V CB 1.219 33.113 31.823 0.119 0.000 1.068 9 V HN 0.909 nan 8.190 nan 0.000 0.441 10 G N -0.598 108.196 108.800 -0.011 0.000 2.511 10 G HA2 0.112 4.066 3.960 -0.009 0.000 0.217 10 G HA3 0.112 4.066 3.960 -0.009 0.000 0.217 10 G C 0.250 175.139 174.900 -0.019 0.000 1.133 10 G CA 1.095 46.177 45.100 -0.029 0.000 0.792 10 G HN 0.893 nan 8.290 nan 0.000 0.539 11 D N -1.711 118.684 120.400 -0.009 0.000 2.927 11 D HA 0.410 5.045 4.640 -0.009 0.000 0.219 11 D C 0.878 177.198 176.300 0.033 0.000 1.248 11 D CA -0.150 53.852 54.000 0.003 0.000 0.861 11 D CB 1.876 42.664 40.800 -0.021 0.000 1.677 11 D HN -0.051 nan 8.370 nan 0.000 0.511 12 A N 2.048 124.893 122.820 0.042 0.000 2.121 12 A HA -0.120 4.195 4.320 -0.009 0.000 0.218 12 A C 1.940 179.570 177.584 0.076 0.000 1.154 12 A CA 1.828 53.902 52.037 0.063 0.000 0.679 12 A CB -0.399 18.631 19.000 0.051 0.000 0.795 12 A HN 0.579 nan 8.150 nan 0.000 0.458 13 S N -0.977 114.764 115.700 0.068 0.000 2.442 13 S HA -0.187 4.278 4.470 -0.009 0.000 0.236 13 S C 1.702 176.397 174.600 0.159 0.000 1.007 13 S CA 1.337 59.592 58.200 0.092 0.000 0.965 13 S CB -1.290 61.958 63.200 0.079 0.000 0.773 13 S HN 0.586 nan 8.310 nan 0.000 0.504 14 c N 0.912 119.593 118.600 0.136 0.000 2.448 14 c HA 0.087 4.652 4.570 -0.009 0.000 0.280 14 c C 2.899 177.115 174.090 0.210 0.000 1.398 14 c CA -0.117 56.321 56.329 0.182 0.000 1.774 14 c CB -1.931 40.604 42.510 0.042 0.000 1.888 14 c HN 0.738 nan 8.230 nan 0.000 0.519 15 c N 1.256 119.976 118.600 0.200 0.000 2.411 15 c HA -0.101 4.464 4.570 -0.009 0.000 0.279 15 c C 3.061 177.290 174.090 0.232 0.000 1.288 15 c CA 1.239 57.743 56.329 0.291 0.000 1.764 15 c CB -1.516 41.132 42.510 0.230 0.000 1.974 15 c HN 0.714 nan 8.230 nan 0.000 0.498 16 A N -0.736 122.143 122.820 0.099 0.000 2.070 16 A HA -0.203 4.112 4.320 -0.009 0.000 0.220 16 A C 1.712 179.171 177.584 -0.210 0.000 1.159 16 A CA 1.144 53.146 52.037 -0.059 0.000 0.656 16 A CB -0.771 18.133 19.000 -0.160 0.000 0.800 16 A HN 0.816 nan 8.150 nan 0.000 0.453 17 W N -1.726 119.473 121.300 -0.168 0.000 2.699 17 W HA 0.077 4.733 4.660 -0.007 0.000 0.249 17 W C 1.442 177.775 176.519 -0.309 0.000 1.280 17 W CA 0.051 57.164 57.345 -0.386 0.000 1.345 17 W CB -0.396 28.759 29.460 -0.509 0.000 1.128 17 W HN 0.359 nan 8.180 nan 0.000 0.642 18 F N 0.480 120.501 119.950 0.117 0.000 2.234 18 F HA -0.180 4.342 4.527 -0.007 0.000 0.299 18 F C 2.062 177.888 175.800 0.042 0.000 1.087 18 F CA 1.241 59.304 58.000 0.104 0.000 1.340 18 F CB -0.740 38.313 39.000 0.088 0.000 1.031 18 F HN -0.157 nan 8.300 nan 0.000 0.500 19 D N 0.010 120.491 120.400 0.134 0.000 2.117 19 D HA -0.130 4.505 4.640 -0.009 0.000 0.197 19 D C 2.518 178.752 176.300 -0.110 0.000 0.987 19 D CA 1.389 55.419 54.000 0.051 0.000 0.829 19 D CB -0.465 40.360 40.800 0.041 0.000 0.961 19 D HN 0.121 nan 8.370 nan 0.000 0.460 20 V N 1.335 121.047 119.914 -0.335 0.000 2.358 20 V HA -0.194 3.921 4.120 -0.009 0.000 0.246 20 V C 2.506 178.607 176.094 0.012 0.000 1.047 20 V CA 0.866 62.880 62.300 -0.476 0.000 1.035 20 V CB -0.479 31.015 31.823 -0.548 0.000 0.658 20 V HN 0.101 nan 8.190 nan 0.000 0.452 21 L N 0.979 122.326 121.223 0.207 0.000 2.012 21 L HA -0.228 4.107 4.340 -0.009 0.000 0.210 21 L C 2.089 179.047 176.870 0.147 0.000 1.073 21 L CA 2.634 57.651 54.840 0.295 0.000 0.748 21 L CB -0.829 41.431 42.059 0.336 0.000 0.891 21 L HN 0.424 nan 8.230 nan 0.000 0.431 22 D N -1.415 119.071 120.400 0.144 0.000 2.144 22 D HA -0.227 4.408 4.640 -0.009 0.000 0.200 22 D C 1.850 178.203 176.300 0.089 0.000 0.978 22 D CA 1.135 55.203 54.000 0.114 0.000 0.833 22 D CB -0.041 40.830 40.800 0.118 0.000 0.961 22 D HN 0.481 nan 8.370 nan 0.000 0.470 23 D N -0.105 120.356 120.400 0.103 0.000 2.084 23 D HA -0.144 4.491 4.640 -0.009 0.000 0.194 23 D C 2.221 178.533 176.300 0.019 0.000 0.990 23 D CA 1.381 55.477 54.000 0.159 0.000 0.826 23 D CB -0.313 40.690 40.800 0.339 0.000 0.971 23 D HN 0.537 nan 8.370 nan 0.000 0.453 24 I N -1.524 118.945 120.570 -0.169 0.000 2.439 24 I HA -0.140 4.024 4.170 -0.009 0.000 0.251 24 I C 1.873 177.784 176.117 -0.342 0.000 1.139 24 I CA 0.796 61.783 61.300 -0.521 0.000 1.438 24 I CB -0.355 37.265 38.000 -0.634 0.000 1.085 24 I HN -0.091 nan 8.210 nan 0.000 0.427 25 Q N 1.221 120.972 119.800 -0.080 0.000 2.124 25 Q HA -0.261 4.074 4.340 -0.009 0.000 0.202 25 Q C 2.211 178.231 176.000 0.032 0.000 0.977 25 Q CA 2.173 58.010 55.803 0.057 0.000 0.850 25 Q CB -0.291 28.499 28.738 0.087 0.000 0.901 25 Q HN 0.756 nan 8.270 nan 0.000 0.429 26 Q N -0.022 119.786 119.800 0.013 0.000 2.123 26 Q HA -0.048 4.287 4.340 -0.009 0.000 0.196 26 Q C 1.199 177.186 176.000 -0.021 0.000 0.958 26 Q CA 0.899 56.717 55.803 0.023 0.000 0.841 26 Q CB 0.314 29.081 28.738 0.049 0.000 0.915 26 Q HN 0.282 nan 8.270 nan 0.000 0.455 27 N N -0.226 118.463 118.700 -0.019 0.000 2.325 27 N HA 0.013 4.748 4.740 -0.009 0.000 0.182 27 N C 1.124 176.608 175.510 -0.044 0.000 1.088 27 N CA 0.300 53.367 53.050 0.028 0.000 0.879 27 N CB 0.785 39.417 38.487 0.242 0.000 0.983 27 N HN 0.220 nan 8.380 nan 0.000 0.471 28 L N -1.124 119.921 121.223 -0.297 0.000 2.547 28 L HA 0.351 4.686 4.340 -0.009 0.000 0.218 28 L C 0.296 176.924 176.870 -0.404 0.000 1.048 28 L CA 0.923 55.495 54.840 -0.448 0.000 0.859 28 L CB 0.037 41.553 42.059 -0.905 0.000 1.128 28 L HN -0.211 nan 8.230 nan 0.000 0.483 29 F N 0.571 120.444 119.950 -0.128 0.000 2.639 29 F HA 0.342 4.864 4.527 -0.009 0.000 0.300 29 F C 0.352 176.190 175.800 0.064 0.000 1.109 29 F CA -0.949 57.036 58.000 -0.025 0.000 1.335 29 F CB -0.991 37.978 39.000 -0.053 0.000 1.014 29 F HN 0.113 nan 8.300 nan 0.000 0.537 30 H N -0.341 118.804 119.070 0.125 0.000 2.626 30 H HA -0.171 4.380 4.556 -0.009 0.000 0.317 30 H C 1.503 176.878 175.328 0.077 0.000 1.140 30 H CA 0.641 56.740 56.048 0.085 0.000 1.134 30 H CB -1.448 28.356 29.762 0.070 0.000 1.486 30 H HN 0.561 nan 8.280 nan 0.000 0.417 31 G N -0.982 107.903 108.800 0.141 0.000 2.248 31 G HA2 0.053 4.008 3.960 -0.009 0.000 0.252 31 G HA3 0.053 4.008 3.960 -0.009 0.000 0.252 31 G C 0.988 175.950 174.900 0.103 0.000 1.085 31 G CA 0.945 46.110 45.100 0.108 0.000 0.845 31 G HN 1.682 nan 8.290 nan 0.000 0.494 32 G N -1.651 107.227 108.800 0.131 0.000 2.160 32 G HA2 -0.173 3.782 3.960 -0.009 0.000 0.244 32 G HA3 -0.173 3.782 3.960 -0.009 0.000 0.244 32 G C 0.257 175.170 174.900 0.021 0.000 1.022 32 G CA 0.932 46.079 45.100 0.078 0.000 0.741 32 G HN 1.190 nan 8.290 nan 0.000 0.508 33 Q N -1.219 118.613 119.800 0.053 0.000 2.260 33 Q HA 0.499 4.834 4.340 -0.009 0.000 0.238 33 Q C 0.706 176.623 176.000 -0.139 0.000 0.948 33 Q CA -0.215 55.577 55.803 -0.018 0.000 0.895 33 Q CB 1.851 30.601 28.738 0.021 0.000 1.218 33 Q HN 0.457 nan 8.270 nan 0.000 0.470 34 c N 2.776 121.293 118.600 -0.138 0.000 2.694 34 c HA 0.546 5.111 4.570 -0.009 0.000 0.517 34 c C 0.647 174.561 174.090 -0.294 0.000 1.184 34 c CA -0.405 55.809 56.329 -0.191 0.000 1.476 34 c CB -1.888 40.580 42.510 -0.071 0.000 1.743 34 c HN 0.831 nan 8.230 nan 0.000 0.612 35 G N 0.869 109.454 108.800 -0.357 0.000 2.890 35 G HA2 0.525 4.479 3.960 -0.009 0.000 0.189 35 G HA3 0.525 4.479 3.960 -0.009 0.000 0.189 35 G C 1.092 175.628 174.900 -0.606 0.000 1.342 35 G CA 0.377 45.230 45.100 -0.412 0.000 1.026 35 G HN 0.597 nan 8.290 nan 0.000 0.579 36 A N -0.589 122.078 122.820 -0.255 0.000 1.908 36 A HA -0.022 4.293 4.320 -0.009 0.000 0.218 36 A C 2.100 179.685 177.584 0.002 0.000 1.181 36 A CA 2.377 54.356 52.037 -0.095 0.000 0.627 36 A CB -0.561 18.444 19.000 0.009 0.000 0.818 36 A HN 0.559 nan 8.150 nan 0.000 0.445 37 E N -0.085 120.174 120.200 0.099 0.000 2.150 37 E HA 0.046 4.391 4.350 -0.009 0.000 0.193 37 E C 2.202 178.970 176.600 0.280 0.000 0.985 37 E CA 1.122 57.670 56.400 0.247 0.000 0.814 37 E CB -0.383 29.535 29.700 0.364 0.000 0.752 37 E HN 0.594 nan 8.360 nan 0.000 0.466 38 A N 0.409 123.241 122.820 0.018 0.000 1.873 38 A HA -0.221 4.094 4.320 -0.009 0.000 0.215 38 A C 1.764 179.333 177.584 -0.025 0.000 1.186 38 A CA 1.738 53.599 52.037 -0.293 0.000 0.616 38 A CB -0.903 17.766 19.000 -0.552 0.000 0.823 38 A HN 0.372 nan 8.150 nan 0.000 0.442 39 H N -0.629 118.432 119.070 -0.016 0.000 2.319 39 H HA -0.134 4.416 4.556 -0.009 0.000 0.299 39 H C 2.188 177.556 175.328 0.066 0.000 1.092 39 H CA 1.386 57.445 56.048 0.017 0.000 1.302 39 H CB -0.006 29.770 29.762 0.023 0.000 1.373 39 H HN 0.613 nan 8.280 nan 0.000 0.497 40 E N 0.469 120.796 120.200 0.212 0.000 2.085 40 E HA -0.141 4.204 4.350 -0.009 0.000 0.194 40 E C 2.417 179.124 176.600 0.177 0.000 0.994 40 E CA 1.253 57.754 56.400 0.168 0.000 0.801 40 E CB 0.039 29.828 29.700 0.148 0.000 0.743 40 E HN 0.290 nan 8.360 nan 0.000 0.453 41 S N 0.604 116.428 115.700 0.207 0.000 2.382 41 S HA -0.135 4.330 4.470 -0.009 0.000 0.228 41 S C 1.996 176.718 174.600 0.202 0.000 1.027 41 S CA 0.839 59.171 58.200 0.220 0.000 0.991 41 S CB -0.154 63.221 63.200 0.293 0.000 0.823 41 S HN 0.198 nan 8.310 nan 0.000 0.469 42 I N 1.102 121.783 120.570 0.184 0.000 2.202 42 I HA -0.160 4.005 4.170 -0.009 0.000 0.242 42 I C 2.673 178.955 176.117 0.275 0.000 1.091 42 I CA 1.113 62.551 61.300 0.230 0.000 1.368 42 I CB -0.288 37.814 38.000 0.170 0.000 1.058 42 I HN 0.190 nan 8.210 nan 0.000 0.410 43 R N 1.036 121.677 120.500 0.236 0.000 2.091 43 R HA -0.233 4.102 4.340 -0.009 0.000 0.238 43 R C 2.362 178.847 176.300 0.309 0.000 1.136 43 R CA 1.640 57.904 56.100 0.274 0.000 0.959 43 R CB -0.363 30.034 30.300 0.162 0.000 0.856 43 R HN 0.216 nan 8.270 nan 0.000 0.437 44 L N 0.627 121.979 121.223 0.215 0.000 2.079 44 L HA -0.154 4.181 4.340 -0.009 0.000 0.210 44 L C 2.117 179.137 176.870 0.249 0.000 1.081 44 L CA 1.457 56.420 54.840 0.205 0.000 0.752 44 L CB -0.347 41.819 42.059 0.179 0.000 0.896 44 L HN 0.050 nan 8.230 nan 0.000 0.433 45 V N -0.777 119.288 119.914 0.251 0.000 2.287 45 V HA -0.332 3.783 4.120 -0.009 0.000 0.248 45 V C 2.298 178.520 176.094 0.213 0.000 1.053 45 V CA 2.199 64.612 62.300 0.188 0.000 1.027 45 V CB -0.847 31.076 31.823 0.167 0.000 0.646 45 V HN 0.532 nan 8.190 nan 0.000 0.447 46 F N 0.364 120.404 119.950 0.150 0.000 2.186 46 F HA -0.148 4.373 4.527 -0.010 0.000 0.299 46 F C 2.441 178.300 175.800 0.099 0.000 1.090 46 F CA 1.757 59.819 58.000 0.104 0.000 1.307 46 F CB -0.509 38.574 39.000 0.138 0.000 1.019 46 F HN 0.304 nan 8.300 nan 0.000 0.489 47 H N -1.601 117.489 119.070 0.033 0.000 2.470 47 H HA -0.095 4.456 4.556 -0.008 0.000 0.289 47 H C 1.514 176.817 175.328 -0.041 0.000 1.033 47 H CA 1.189 57.198 56.048 -0.064 0.000 1.331 47 H CB -0.019 29.787 29.762 0.074 0.000 1.414 47 H HN 0.310 nan 8.280 nan 0.000 0.545 48 D N 0.386 120.861 120.400 0.125 0.000 2.091 48 D HA -0.085 4.550 4.640 -0.009 0.000 0.199 48 D C 2.142 178.449 176.300 0.013 0.000 0.980 48 D CA 1.151 55.205 54.000 0.090 0.000 0.831 48 D CB 0.162 41.031 40.800 0.115 0.000 0.987 48 D HN 0.041 nan 8.370 nan 0.000 0.460 49 S N -0.392 115.290 115.700 -0.029 0.000 2.395 49 S HA -0.020 4.445 4.470 -0.009 0.000 0.225 49 S C 1.780 176.320 174.600 -0.101 0.000 1.027 49 S CA 0.102 58.273 58.200 -0.049 0.000 0.965 49 S CB -0.023 63.154 63.200 -0.038 0.000 0.812 49 S HN 0.249 nan 8.310 nan 0.000 0.482 50 I N 1.925 122.345 120.570 -0.250 0.000 3.176 50 I HA 0.139 4.304 4.170 -0.009 0.000 0.275 50 I C 1.043 177.048 176.117 -0.187 0.000 1.298 50 I CA -0.193 60.945 61.300 -0.271 0.000 1.445 50 I CB -0.476 37.112 38.000 -0.686 0.000 1.075 50 I HN 0.140 nan 8.210 nan 0.000 0.482 51 A N 1.702 124.434 122.820 -0.148 0.000 3.056 51 A HA 0.472 4.787 4.320 -0.009 0.000 0.274 51 A C 0.045 177.571 177.584 -0.097 0.000 1.661 51 A CA -0.111 51.872 52.037 -0.090 0.000 1.363 51 A CB -0.851 18.140 19.000 -0.015 0.000 1.139 51 A HN 0.346 nan 8.150 nan 0.000 0.598 52 I N 0.309 120.810 120.570 -0.115 0.000 2.722 52 I HA 0.524 4.689 4.170 -0.009 0.000 0.292 52 I C -0.905 175.133 176.117 -0.133 0.000 1.267 52 I CA -0.157 61.058 61.300 -0.142 0.000 1.036 52 I CB 2.145 40.077 38.000 -0.113 0.000 1.281 52 I HN 0.166 nan 8.210 nan 0.000 0.423 53 S N 7.537 123.142 115.700 -0.159 0.000 2.673 53 S HA 0.503 4.967 4.470 -0.009 0.000 0.256 53 S C -2.335 172.195 174.600 -0.117 0.000 1.141 53 S CA -1.118 57.008 58.200 -0.123 0.000 1.109 53 S CB 1.375 64.505 63.200 -0.115 0.000 1.101 53 S HN 0.496 nan 8.310 nan 0.000 0.471 54 P HA -0.069 nan 4.420 nan 0.000 0.216 54 P C 1.478 178.739 177.300 -0.065 0.000 1.150 54 P CA 1.414 64.466 63.100 -0.080 0.000 0.837 54 P CB 0.155 31.809 31.700 -0.077 0.000 0.786 55 A N -0.811 121.972 122.820 -0.061 0.000 1.908 55 A HA -0.222 4.093 4.320 -0.009 0.000 0.218 55 A C 2.183 179.739 177.584 -0.047 0.000 1.181 55 A CA 2.051 54.059 52.037 -0.048 0.000 0.627 55 A CB -1.440 17.534 19.000 -0.044 0.000 0.818 55 A HN 0.121 nan 8.150 nan 0.000 0.445 56 M N -0.943 118.621 119.600 -0.061 0.000 2.175 56 M HA -0.120 4.355 4.480 -0.009 0.000 0.264 56 M C 2.003 178.276 176.300 -0.045 0.000 1.063 56 M CA 1.199 56.466 55.300 -0.056 0.000 1.119 56 M CB -0.464 32.089 32.600 -0.079 0.000 1.377 56 M HN 0.340 nan 8.290 nan 0.000 0.415 57 E N 0.765 120.930 120.200 -0.059 0.000 2.085 57 E HA -0.157 4.188 4.350 -0.009 0.000 0.194 57 E C 2.095 178.684 176.600 -0.018 0.000 0.994 57 E CA 1.582 57.961 56.400 -0.036 0.000 0.801 57 E CB -0.359 29.313 29.700 -0.046 0.000 0.743 57 E HN 0.509 nan 8.360 nan 0.000 0.453 58 A N 0.913 123.719 122.820 -0.024 0.000 2.125 58 A HA -0.183 4.132 4.320 -0.009 0.000 0.219 58 A C 1.810 179.388 177.584 -0.011 0.000 1.156 58 A CA 1.129 53.156 52.037 -0.017 0.000 0.671 58 A CB -0.295 18.692 19.000 -0.021 0.000 0.794 58 A HN 0.209 nan 8.150 nan 0.000 0.459 59 Q N -1.627 118.167 119.800 -0.011 0.000 2.280 59 Q HA 0.329 4.664 4.340 -0.009 0.000 0.201 59 Q C 0.925 176.927 176.000 0.003 0.000 0.890 59 Q CA 0.279 56.079 55.803 -0.005 0.000 0.947 59 Q CB 0.348 29.081 28.738 -0.008 0.000 1.081 59 Q HN 0.794 nan 8.270 nan 0.000 0.502 60 G N 1.430 110.235 108.800 0.008 0.000 2.136 60 G HA2 -0.279 3.676 3.960 -0.009 0.000 0.242 60 G HA3 -0.279 3.676 3.960 -0.009 0.000 0.242 60 G C -0.151 174.771 174.900 0.036 0.000 0.989 60 G CA 0.015 45.128 45.100 0.021 0.000 0.682 60 G HN 0.206 nan 8.290 nan 0.000 0.522 61 K N -0.722 119.698 120.400 0.033 0.000 2.156 61 K HA 0.620 4.935 4.320 -0.009 0.000 0.250 61 K C -0.288 176.370 176.600 0.096 0.000 0.955 61 K CA -1.124 55.198 56.287 0.059 0.000 0.855 61 K CB 1.484 34.003 32.500 0.032 0.000 1.101 61 K HN 0.088 nan 8.250 nan 0.000 0.434 62 F N 0.843 120.783 119.950 -0.016 0.000 2.495 62 F HA 0.236 4.757 4.527 -0.009 0.000 0.365 62 F C 0.897 176.688 175.800 -0.015 0.000 1.090 62 F CA 0.010 58.001 58.000 -0.016 0.000 1.235 62 F CB 0.799 39.786 39.000 -0.020 0.000 1.119 62 F HN 0.646 nan 8.300 nan 0.000 0.562 63 G N 3.209 111.627 108.800 -0.638 0.000 3.453 63 G HA2 0.455 4.410 3.960 -0.009 0.000 0.263 63 G HA3 0.455 4.410 3.960 -0.009 0.000 0.263 63 G C 0.335 174.846 174.900 -0.649 0.000 1.060 63 G CA 0.072 44.886 45.100 -0.476 0.000 0.793 63 G HN 1.401 nan 8.290 nan 0.000 0.532 64 G N -1.556 106.422 108.800 -1.369 0.000 2.675 64 G HA2 0.317 4.272 3.960 -0.009 0.000 0.686 64 G HA3 0.317 4.272 3.960 -0.009 0.000 0.686 64 G C 0.616 175.234 174.900 -0.470 0.000 1.215 64 G CA -0.270 44.367 45.100 -0.772 0.000 0.777 64 G HN 0.956 nan 8.290 nan 0.000 0.638 65 G N -0.045 108.709 108.800 -0.076 0.000 3.233 65 G HA2 0.645 4.600 3.960 -0.009 0.000 0.234 65 G HA3 0.645 4.600 3.960 -0.009 0.000 0.234 65 G C 1.605 176.515 174.900 0.016 0.000 1.137 65 G CA 1.601 46.725 45.100 0.041 0.000 0.763 65 G HN 2.631 nan 8.290 nan 0.000 0.549 66 G N 0.341 109.131 108.800 -0.017 0.000 2.531 66 G HA2 0.112 4.067 3.960 -0.009 0.000 0.274 66 G HA3 0.112 4.067 3.960 -0.009 0.000 0.274 66 G C 0.741 175.651 174.900 0.016 0.000 1.159 66 G CA 0.170 45.258 45.100 -0.019 0.000 0.969 66 G HN 1.396 nan 8.290 nan 0.000 0.554 67 A N 1.324 124.150 122.820 0.010 0.000 2.981 67 A HA 0.522 4.837 4.320 -0.009 0.000 0.280 67 A C 0.878 178.501 177.584 0.064 0.000 1.743 67 A CA 1.273 53.328 52.037 0.030 0.000 1.430 67 A CB -0.557 18.441 19.000 -0.005 0.000 1.085 67 A HN 1.236 nan 8.150 nan 0.000 0.597 68 D N 0.052 120.509 120.400 0.096 0.000 2.527 68 D HA 0.224 4.859 4.640 -0.009 0.000 0.224 68 D C 0.953 177.339 176.300 0.143 0.000 1.217 68 D CA 0.495 54.568 54.000 0.122 0.000 0.819 68 D CB -0.507 40.377 40.800 0.142 0.000 1.061 68 D HN 0.915 nan 8.370 nan 0.000 0.515 69 G N 1.052 109.939 108.800 0.146 0.000 2.155 69 G HA2 -0.388 3.567 3.960 -0.009 0.000 0.257 69 G HA3 -0.388 3.567 3.960 -0.009 0.000 0.257 69 G C 1.260 176.248 174.900 0.146 0.000 0.983 69 G CA 1.115 46.304 45.100 0.149 0.000 0.676 69 G HN 0.760 nan 8.290 nan 0.000 0.528 70 S N -0.369 115.452 115.700 0.202 0.000 2.400 70 S HA -0.018 4.447 4.470 -0.009 0.000 0.232 70 S C 2.229 176.987 174.600 0.265 0.000 1.025 70 S CA 1.419 59.812 58.200 0.321 0.000 0.993 70 S CB -0.172 63.245 63.200 0.362 0.000 0.808 70 S HN 1.001 nan 8.310 nan 0.000 0.478 71 I N 0.077 120.753 120.570 0.177 0.000 2.614 71 I HA -0.022 4.143 4.170 -0.009 0.000 0.258 71 I C 2.315 178.487 176.117 0.093 0.000 1.189 71 I CA 1.096 62.473 61.300 0.129 0.000 1.462 71 I CB -0.094 37.982 38.000 0.127 0.000 1.092 71 I HN 0.445 nan 8.210 nan 0.000 0.442 72 M N 0.139 119.788 119.600 0.082 0.000 2.276 72 M HA -0.034 4.441 4.480 -0.009 0.000 0.262 72 M C 2.074 178.342 176.300 -0.052 0.000 1.098 72 M CA 1.608 56.930 55.300 0.037 0.000 1.167 72 M CB -0.003 32.634 32.600 0.063 0.000 1.337 72 M HN 0.102 nan 8.290 nan 0.000 0.446 73 I N 0.050 120.540 120.570 -0.132 0.000 2.226 73 I HA -0.241 3.924 4.170 -0.009 0.000 0.245 73 I C 0.488 176.248 176.117 -0.595 0.000 1.100 73 I CA 1.297 62.340 61.300 -0.427 0.000 1.374 73 I CB -0.147 37.476 38.000 -0.630 0.000 1.057 73 I HN 0.210 nan 8.210 nan 0.000 0.413 74 F N 1.369 121.327 119.950 0.014 0.000 2.983 74 F HA 0.093 4.614 4.527 -0.010 0.000 0.307 74 F C 1.522 177.298 175.800 -0.039 0.000 1.218 74 F CA -0.890 57.105 58.000 -0.007 0.000 1.323 74 F CB -0.569 38.434 39.000 0.005 0.000 0.989 74 F HN 0.125 nan 8.300 nan 0.000 0.509 75 D N 0.096 120.525 120.400 0.049 0.000 2.178 75 D HA -0.234 4.401 4.640 -0.009 0.000 0.201 75 D C 1.327 177.623 176.300 -0.007 0.000 0.980 75 D CA 1.598 55.607 54.000 0.015 0.000 0.842 75 D CB -0.338 40.465 40.800 0.005 0.000 0.948 75 D HN 0.387 nan 8.370 nan 0.000 0.472 76 D N 0.656 121.065 120.400 0.014 0.000 2.264 76 D HA -0.150 4.485 4.640 -0.009 0.000 0.208 76 D C 2.024 178.311 176.300 -0.020 0.000 0.966 76 D CA 0.346 54.350 54.000 0.006 0.000 0.864 76 D CB -0.128 40.687 40.800 0.026 0.000 0.933 76 D HN 0.276 nan 8.370 nan 0.000 0.499 77 I N 0.971 121.522 120.570 -0.031 0.000 2.364 77 I HA -0.034 4.131 4.170 -0.009 0.000 0.241 77 I C 2.335 178.154 176.117 -0.497 0.000 1.082 77 I CA 0.567 61.790 61.300 -0.128 0.000 1.401 77 I CB -1.078 36.898 38.000 -0.040 0.000 1.126 77 I HN 0.008 nan 8.210 nan 0.000 0.429 78 E N 0.747 120.659 120.200 -0.480 0.000 2.106 78 E HA -0.166 4.179 4.350 -0.009 0.000 0.192 78 E C 1.892 178.168 176.600 -0.539 0.000 0.984 78 E CA 1.828 57.738 56.400 -0.817 0.000 0.806 78 E CB -0.104 29.442 29.700 -0.257 0.000 0.750 78 E HN 0.542 nan 8.360 nan 0.000 0.458 79 T N -1.737 112.677 114.554 -0.232 0.000 3.160 79 T HA 0.177 4.522 4.350 -0.009 0.000 0.257 79 T C 1.695 176.361 174.700 -0.056 0.000 1.147 79 T CA 0.598 62.643 62.100 -0.092 0.000 1.064 79 T CB 0.251 69.100 68.868 -0.031 0.000 0.949 79 T HN 0.091 nan 8.240 nan 0.000 0.526 80 A N 0.542 123.300 122.820 -0.104 0.000 2.178 80 A HA 0.423 4.738 4.320 -0.009 0.000 0.211 80 A C 0.337 178.039 177.584 0.197 0.000 1.157 80 A CA -0.348 51.709 52.037 0.034 0.000 0.780 80 A CB -0.478 18.542 19.000 0.034 0.000 0.828 80 A HN 0.464 nan 8.150 nan 0.000 0.476 81 F N -0.124 119.892 119.950 0.110 0.000 2.518 81 F HA 0.119 4.640 4.527 -0.010 0.000 0.359 81 F C 1.751 177.643 175.800 0.153 0.000 1.118 81 F CA -0.664 57.417 58.000 0.135 0.000 1.287 81 F CB -0.120 38.956 39.000 0.127 0.000 1.132 81 F HN 0.336 nan 8.300 nan 0.000 0.587 82 H N 3.906 123.157 119.070 0.301 0.000 2.352 82 H HA -0.097 4.454 4.556 -0.009 0.000 0.299 82 H C -0.937 174.525 175.328 0.223 0.000 1.097 82 H CA 2.073 58.257 56.048 0.227 0.000 1.311 82 H CB -0.664 29.225 29.762 0.211 0.000 1.377 82 H HN 0.305 nan 8.280 nan 0.000 0.504 83 P HA -0.066 nan 4.420 nan 0.000 0.222 83 P C 0.707 178.165 177.300 0.264 0.000 1.147 83 P CA 1.129 64.349 63.100 0.199 0.000 0.790 83 P CB -0.014 31.803 31.700 0.195 0.000 0.780 84 N N -0.655 118.191 118.700 0.243 0.000 2.268 84 N HA 0.055 4.790 4.740 -0.009 0.000 0.204 84 N C 0.425 175.955 175.510 0.034 0.000 1.124 84 N CA -0.424 52.734 53.050 0.181 0.000 0.838 84 N CB -0.430 38.177 38.487 0.200 0.000 0.994 84 N HN 0.142 nan 8.380 nan 0.000 0.489 85 I N 0.955 121.517 120.570 -0.014 0.000 2.906 85 I HA 0.041 4.206 4.170 -0.009 0.000 0.302 85 I C 1.391 177.487 176.117 -0.034 0.000 1.220 85 I CA 0.826 62.097 61.300 -0.049 0.000 1.441 85 I CB -0.237 37.676 38.000 -0.145 0.000 1.336 85 I HN 0.472 nan 8.210 nan 0.000 0.565 86 G N 5.404 114.196 108.800 -0.014 0.000 2.199 86 G HA2 -0.291 3.664 3.960 -0.009 0.000 0.254 86 G HA3 -0.291 3.664 3.960 -0.009 0.000 0.254 86 G C 0.845 175.742 174.900 -0.004 0.000 0.982 86 G CA 0.433 45.530 45.100 -0.006 0.000 0.632 86 G HN 0.626 nan 8.290 nan 0.000 0.529 87 L N 0.328 121.540 121.223 -0.018 0.000 2.478 87 L HA 0.148 4.483 4.340 -0.009 0.000 0.223 87 L C 2.209 179.090 176.870 0.018 0.000 1.140 87 L CA 1.023 55.858 54.840 -0.010 0.000 0.842 87 L CB -0.067 41.967 42.059 -0.042 0.000 0.953 87 L HN 0.170 nan 8.230 nan 0.000 0.452 88 D N 0.159 120.568 120.400 0.016 0.000 2.269 88 D HA -0.202 4.433 4.640 -0.009 0.000 0.208 88 D C 2.098 178.417 176.300 0.032 0.000 0.963 88 D CA 0.568 54.581 54.000 0.021 0.000 0.864 88 D CB 0.264 41.072 40.800 0.013 0.000 0.936 88 D HN 0.210 nan 8.370 nan 0.000 0.505 89 E N 0.409 120.630 120.200 0.034 0.000 2.051 89 E HA -0.199 4.146 4.350 -0.009 0.000 0.192 89 E C 2.106 178.744 176.600 0.064 0.000 0.991 89 E CA 0.803 57.230 56.400 0.044 0.000 0.799 89 E CB -0.308 29.418 29.700 0.044 0.000 0.748 89 E HN 0.363 nan 8.360 nan 0.000 0.449 90 I N 0.613 121.228 120.570 0.076 0.000 2.439 90 I HA -0.172 3.993 4.170 -0.009 0.000 0.251 90 I C 2.239 178.427 176.117 0.118 0.000 1.139 90 I CA 0.633 61.999 61.300 0.110 0.000 1.438 90 I CB -0.083 37.993 38.000 0.127 0.000 1.085 90 I HN -0.063 nan 8.210 nan 0.000 0.427 91 V N 0.866 120.836 119.914 0.093 0.000 2.332 91 V HA -0.314 3.801 4.120 -0.009 0.000 0.248 91 V C 2.509 178.642 176.094 0.066 0.000 1.055 91 V CA 2.104 64.457 62.300 0.089 0.000 1.038 91 V CB -0.815 31.044 31.823 0.061 0.000 0.651 91 V HN 0.406 nan 8.190 nan 0.000 0.450 92 K N -0.373 120.055 120.400 0.047 0.000 2.148 92 K HA -0.048 4.267 4.320 -0.009 0.000 0.204 92 K C 2.004 178.623 176.600 0.032 0.000 1.050 92 K CA 1.113 57.414 56.287 0.023 0.000 0.942 92 K CB -0.197 32.311 32.500 0.014 0.000 0.724 92 K HN 0.384 nan 8.250 nan 0.000 0.446 93 L N 0.670 121.937 121.223 0.074 0.000 2.240 93 L HA -0.134 4.201 4.340 -0.009 0.000 0.211 93 L C 2.274 179.267 176.870 0.204 0.000 1.106 93 L CA 0.998 55.905 54.840 0.112 0.000 0.793 93 L CB -0.185 41.955 42.059 0.134 0.000 0.927 93 L HN 0.226 nan 8.230 nan 0.000 0.446 94 Q N -0.315 119.605 119.800 0.199 0.000 2.212 94 Q HA -0.104 4.231 4.340 -0.009 0.000 0.199 94 Q C 2.048 178.066 176.000 0.030 0.000 0.950 94 Q CA 0.531 56.490 55.803 0.260 0.000 0.863 94 Q CB 0.186 29.117 28.738 0.320 0.000 0.944 94 Q HN 0.381 nan 8.270 nan 0.000 0.465 95 K N 0.530 120.915 120.400 -0.023 0.000 2.059 95 K HA -0.185 4.130 4.320 -0.009 0.000 0.212 95 K C -0.824 175.668 176.600 -0.180 0.000 1.050 95 K CA 1.632 57.857 56.287 -0.104 0.000 0.927 95 K CB -0.899 31.558 32.500 -0.073 0.000 0.714 95 K HN 0.148 nan 8.250 nan 0.000 0.447 96 P HA -0.131 nan 4.420 nan 0.000 0.218 96 P C 0.968 178.027 177.300 -0.402 0.000 1.149 96 P CA 1.261 64.155 63.100 -0.343 0.000 0.817 96 P CB -0.072 31.355 31.700 -0.457 0.000 0.785 97 F N -1.090 118.709 119.950 -0.252 0.000 2.234 97 F HA -0.110 4.412 4.527 -0.009 0.000 0.299 97 F C 2.359 177.976 175.800 -0.304 0.000 1.087 97 F CA 0.832 58.695 58.000 -0.228 0.000 1.340 97 F CB -1.536 37.313 39.000 -0.251 0.000 1.031 97 F HN -0.271 nan 8.300 nan 0.000 0.500 98 V N -0.235 119.480 119.914 -0.332 0.000 2.307 98 V HA -0.298 3.817 4.120 -0.009 0.000 0.245 98 V C 2.461 178.479 176.094 -0.125 0.000 1.045 98 V CA 1.973 64.124 62.300 -0.248 0.000 1.024 98 V CB -0.640 31.042 31.823 -0.235 0.000 0.651 98 V HN 0.361 nan 8.190 nan 0.000 0.449 99 Q N 0.009 119.718 119.800 -0.151 0.000 2.050 99 Q HA -0.279 4.056 4.340 -0.009 0.000 0.202 99 Q C 2.451 178.356 176.000 -0.157 0.000 0.980 99 Q CA 2.128 57.849 55.803 -0.136 0.000 0.840 99 Q CB -0.146 28.505 28.738 -0.145 0.000 0.898 99 Q HN 0.591 nan 8.270 nan 0.000 0.424 100 K N -0.737 119.534 120.400 -0.216 0.000 2.103 100 K HA -0.180 4.135 4.320 -0.009 0.000 0.207 100 K C 1.416 177.772 176.600 -0.407 0.000 1.048 100 K CA 1.392 57.479 56.287 -0.333 0.000 0.930 100 K CB 0.016 32.242 32.500 -0.457 0.000 0.716 100 K HN 0.363 nan 8.250 nan 0.000 0.444 101 H N -1.499 117.508 119.070 -0.105 0.000 2.586 101 H HA 0.140 4.691 4.556 -0.008 0.000 0.273 101 H C 0.719 175.948 175.328 -0.165 0.000 0.997 101 H CA 0.714 56.679 56.048 -0.138 0.000 1.177 101 H CB 0.996 30.660 29.762 -0.162 0.000 1.471 101 H HN 0.485 nan 8.280 nan 0.000 0.538 102 G N 2.004 110.776 108.800 -0.047 0.000 2.273 102 G HA2 -0.268 3.687 3.960 -0.009 0.000 0.280 102 G HA3 -0.268 3.687 3.960 -0.009 0.000 0.280 102 G C 0.504 175.378 174.900 -0.043 0.000 1.047 102 G CA 0.632 45.702 45.100 -0.050 0.000 0.869 102 G HN 0.398 nan 8.290 nan 0.000 0.502 103 V N -2.580 117.316 119.914 -0.030 0.000 2.975 103 V HA 0.946 5.061 4.120 -0.009 0.000 0.318 103 V C 0.823 177.002 176.094 0.142 0.000 1.077 103 V CA -0.192 62.129 62.300 0.035 0.000 1.000 103 V CB 1.546 33.331 31.823 -0.063 0.000 1.066 103 V HN 1.141 nan 8.190 nan 0.000 0.452 104 T N -0.253 114.437 114.554 0.226 0.000 2.913 104 T HA 0.380 4.725 4.350 -0.009 0.000 0.297 104 T C -1.619 173.233 174.700 0.253 0.000 1.029 104 T CA -1.075 61.142 62.100 0.195 0.000 1.104 104 T CB 0.965 69.943 68.868 0.182 0.000 0.964 104 T HN 0.632 nan 8.240 nan 0.000 0.532 105 P HA -0.016 nan 4.420 nan 0.000 0.215 105 P C 1.828 179.295 177.300 0.279 0.000 1.153 105 P CA 1.341 64.569 63.100 0.212 0.000 0.853 105 P CB -0.381 31.385 31.700 0.110 0.000 0.788 106 G N -0.212 108.722 108.800 0.224 0.000 2.418 106 G HA2 -0.234 3.721 3.960 -0.009 0.000 0.217 106 G HA3 -0.234 3.721 3.960 -0.009 0.000 0.217 106 G C 1.231 176.286 174.900 0.259 0.000 1.158 106 G CA 0.879 46.105 45.100 0.210 0.000 0.771 106 G HN 0.169 nan 8.290 nan 0.000 0.545 107 D N -0.163 120.424 120.400 0.312 0.000 2.144 107 D HA -0.074 4.561 4.640 -0.009 0.000 0.200 107 D C 1.934 178.517 176.300 0.472 0.000 0.978 107 D CA 0.340 54.563 54.000 0.371 0.000 0.833 107 D CB -0.363 40.700 40.800 0.439 0.000 0.961 107 D HN 0.287 nan 8.370 nan 0.000 0.470 108 F N 1.256 121.470 119.950 0.440 0.000 2.134 108 F HA -0.126 4.395 4.527 -0.009 0.000 0.299 108 F C 2.138 178.134 175.800 0.328 0.000 1.097 108 F CA 1.105 59.371 58.000 0.443 0.000 1.264 108 F CB -0.160 39.040 39.000 0.334 0.000 1.001 108 F HN -0.125 nan 8.300 nan 0.000 0.479 109 I N 0.057 120.845 120.570 0.364 0.000 2.226 109 I HA -0.324 3.841 4.170 -0.009 0.000 0.245 109 I C 2.644 178.841 176.117 0.134 0.000 1.100 109 I CA 1.265 62.706 61.300 0.235 0.000 1.374 109 I CB -0.866 37.282 38.000 0.246 0.000 1.057 109 I HN 0.230 nan 8.210 nan 0.000 0.413 110 A N 0.290 123.211 122.820 0.168 0.000 1.969 110 A HA -0.232 4.083 4.320 -0.009 0.000 0.218 110 A C 2.181 179.844 177.584 0.133 0.000 1.169 110 A CA 1.238 53.381 52.037 0.177 0.000 0.635 110 A CB -0.796 18.347 19.000 0.239 0.000 0.810 110 A HN 0.450 nan 8.150 nan 0.000 0.445 111 F N 0.979 120.772 119.950 -0.261 0.000 2.113 111 F HA 0.027 4.548 4.527 -0.010 0.000 0.297 111 F C 2.484 177.988 175.800 -0.494 0.000 1.103 111 F CA 1.025 58.539 58.000 -0.811 0.000 1.248 111 F CB -0.557 37.796 39.000 -1.078 0.000 0.999 111 F HN 0.228 nan 8.300 nan 0.000 0.475 112 A N 0.207 122.745 122.820 -0.469 0.000 1.933 112 A HA -0.025 4.290 4.320 -0.009 0.000 0.218 112 A C 2.473 179.988 177.584 -0.114 0.000 1.175 112 A CA 1.598 53.425 52.037 -0.351 0.000 0.628 112 A CB -1.784 17.025 19.000 -0.318 0.000 0.814 112 A HN 0.510 nan 8.150 nan 0.000 0.444 113 G N -0.594 108.199 108.800 -0.012 0.000 2.402 113 G HA2 0.041 3.996 3.960 -0.009 0.000 0.216 113 G HA3 0.041 3.996 3.960 -0.009 0.000 0.216 113 G C 1.712 176.573 174.900 -0.066 0.000 1.162 113 G CA 1.318 46.485 45.100 0.112 0.000 0.777 113 G HN 0.758 nan 8.290 nan 0.000 0.539 114 A N 0.096 122.850 122.820 -0.110 0.000 1.898 114 A HA 0.141 4.456 4.320 -0.009 0.000 0.216 114 A C 2.581 179.922 177.584 -0.405 0.000 1.181 114 A CA 1.682 53.533 52.037 -0.310 0.000 0.620 114 A CB -0.539 18.360 19.000 -0.168 0.000 0.819 114 A HN 0.232 nan 8.150 nan 0.000 0.442 115 V N -0.061 119.548 119.914 -0.507 0.000 2.358 115 V HA -0.219 3.896 4.120 -0.009 0.000 0.246 115 V C 3.054 178.899 176.094 -0.415 0.000 1.047 115 V CA 1.789 63.810 62.300 -0.465 0.000 1.035 115 V CB -1.235 30.258 31.823 -0.551 0.000 0.658 115 V HN 0.603 nan 8.190 nan 0.000 0.452 116 A N -0.129 122.400 122.820 -0.484 0.000 1.883 116 A HA -0.207 4.107 4.320 -0.009 0.000 0.217 116 A C 2.221 179.534 177.584 -0.453 0.000 1.186 116 A CA 1.999 53.599 52.037 -0.730 0.000 0.624 116 A CB -0.608 18.057 19.000 -0.559 0.000 0.822 116 A HN 0.498 nan 8.150 nan 0.000 0.444 117 L N 0.428 121.434 121.223 -0.363 0.000 2.083 117 L HA -0.174 4.160 4.340 -0.009 0.000 0.209 117 L C 2.961 179.644 176.870 -0.311 0.000 1.083 117 L CA 1.497 56.132 54.840 -0.342 0.000 0.752 117 L CB -0.375 41.414 42.059 -0.450 0.000 0.899 117 L HN 0.626 nan 8.230 nan 0.000 0.433 118 S N -0.885 114.634 115.700 -0.301 0.000 2.442 118 S HA -0.184 4.281 4.470 -0.009 0.000 0.236 118 S C 1.470 175.962 174.600 -0.180 0.000 1.007 118 S CA 1.447 59.513 58.200 -0.224 0.000 0.965 118 S CB -0.753 62.327 63.200 -0.200 0.000 0.773 118 S HN 0.543 nan 8.310 nan 0.000 0.504 119 N N 0.033 118.603 118.700 -0.217 0.000 2.457 119 N HA 0.105 4.840 4.740 -0.009 0.000 0.180 119 N C -0.473 174.965 175.510 -0.119 0.000 1.050 119 N CA 0.408 53.356 53.050 -0.170 0.000 0.906 119 N CB -0.058 38.281 38.487 -0.247 0.000 0.968 119 N HN 0.366 nan 8.380 nan 0.000 0.445 120 c N 2.699 121.231 118.600 -0.114 0.000 2.246 120 c HA 0.337 4.902 4.570 -0.009 0.000 0.329 120 c C -2.151 171.937 174.090 -0.004 0.000 1.221 120 c CA -1.967 54.340 56.329 -0.038 0.000 1.697 120 c CB 0.378 42.882 42.510 -0.009 0.000 2.312 120 c HN 0.193 nan 8.230 nan 0.000 0.509 121 P HA 0.182 nan 4.420 nan 0.000 0.263 121 P C 0.993 178.356 177.300 0.104 0.000 1.175 121 P CA 1.801 64.929 63.100 0.047 0.000 0.761 121 P CB 0.264 31.995 31.700 0.051 0.000 0.794 122 G N 1.189 110.055 108.800 0.109 0.000 2.217 122 G HA2 -0.176 3.779 3.960 -0.009 0.000 0.246 122 G HA3 -0.176 3.779 3.960 -0.009 0.000 0.246 122 G C 0.475 175.488 174.900 0.188 0.000 0.990 122 G CA 0.039 45.255 45.100 0.193 0.000 0.627 122 G HN 0.857 nan 8.290 nan 0.000 0.522 123 A N 1.111 123.936 122.820 0.008 0.000 2.406 123 A HA 0.673 4.988 4.320 -0.009 0.000 0.243 123 A C -1.135 176.321 177.584 -0.213 0.000 1.082 123 A CA -0.165 51.686 52.037 -0.310 0.000 0.786 123 A CB 0.102 18.873 19.000 -0.382 0.000 1.029 123 A HN 0.256 nan 8.150 nan 0.000 0.495 124 P HA 0.210 nan 4.420 nan 0.000 0.273 124 P C -0.671 176.551 177.300 -0.131 0.000 1.250 124 P CA -0.337 62.687 63.100 -0.126 0.000 0.793 124 P CB 0.314 31.963 31.700 -0.085 0.000 1.011 125 Q N 1.272 121.031 119.800 -0.069 0.000 2.307 125 Q HA 0.181 4.516 4.340 -0.009 0.000 0.261 125 Q C -0.692 175.267 176.000 -0.068 0.000 1.051 125 Q CA 0.439 56.205 55.803 -0.062 0.000 0.911 125 Q CB -0.288 28.436 28.738 -0.024 0.000 1.227 125 Q HN 0.226 nan 8.270 nan 0.000 0.418 126 M N 3.042 122.576 119.600 -0.112 0.000 2.274 126 M HA 0.328 4.803 4.480 -0.009 0.000 0.344 126 M C 0.024 176.325 176.300 0.002 0.000 1.161 126 M CA -0.167 55.063 55.300 -0.116 0.000 1.126 126 M CB 0.710 33.150 32.600 -0.267 0.000 1.522 126 M HN 0.550 nan 8.290 nan 0.000 0.461 127 N N 1.223 119.985 118.700 0.103 0.000 2.476 127 N HA 0.550 5.285 4.740 -0.009 0.000 0.275 127 N C -1.497 174.202 175.510 0.316 0.000 1.190 127 N CA -0.176 52.992 53.050 0.196 0.000 0.977 127 N CB 1.822 40.484 38.487 0.291 0.000 1.200 127 N HN 0.502 nan 8.380 nan 0.000 0.515 128 F N 1.569 121.561 119.950 0.071 0.000 2.689 128 F HA 0.453 4.978 4.527 -0.003 0.000 0.332 128 F C -2.054 173.702 175.800 -0.072 0.000 1.209 128 F CA -0.947 57.070 58.000 0.028 0.000 1.028 128 F CB 0.351 39.312 39.000 -0.064 0.000 1.291 128 F HN 0.238 nan 8.300 nan 0.000 0.500 129 F N 2.789 122.359 119.950 -0.634 0.000 2.507 129 F HA 0.719 5.242 4.527 -0.007 0.000 0.327 129 F C 0.490 175.746 175.800 -0.906 0.000 1.068 129 F CA -0.489 57.111 58.000 -0.666 0.000 0.965 129 F CB 2.349 41.160 39.000 -0.315 0.000 1.192 129 F HN 0.533 nan 8.300 nan 0.000 0.476 130 T N -1.927 112.290 114.554 -0.561 0.000 2.950 130 T HA 0.712 5.056 4.350 -0.009 0.000 0.288 130 T C 0.294 174.932 174.700 -0.103 0.000 1.035 130 T CA -0.275 61.596 62.100 -0.383 0.000 1.028 130 T CB 1.678 70.356 68.868 -0.318 0.000 1.109 130 T HN 1.209 nan 8.240 nan 0.000 0.514 131 G N 0.858 109.651 108.800 -0.011 0.000 2.174 131 G HA2 -0.078 3.877 3.960 -0.009 0.000 0.140 131 G HA3 -0.078 3.877 3.960 -0.009 0.000 0.140 131 G C -0.174 174.753 174.900 0.045 0.000 1.031 131 G CA -0.866 44.251 45.100 0.028 0.000 0.728 131 G HN 0.847 nan 8.290 nan 0.000 0.496 132 R N 0.955 121.495 120.500 0.067 0.000 2.210 132 R HA 0.637 4.972 4.340 -0.009 0.000 0.338 132 R C 0.900 177.255 176.300 0.093 0.000 1.062 132 R CA 0.375 56.520 56.100 0.075 0.000 0.902 132 R CB 1.229 31.583 30.300 0.090 0.000 1.050 132 R HN 0.440 nan 8.270 nan 0.000 0.461 133 A N 5.368 128.235 122.820 0.078 0.000 2.406 133 A HA 0.274 4.589 4.320 -0.009 0.000 0.243 133 A C -1.961 175.679 177.584 0.093 0.000 1.082 133 A CA -1.190 50.895 52.037 0.080 0.000 0.786 133 A CB -0.188 18.852 19.000 0.067 0.000 1.029 133 A HN 0.434 nan 8.150 nan 0.000 0.495 134 P HA 0.295 nan 4.420 nan 0.000 0.268 134 P C -0.143 177.228 177.300 0.119 0.000 1.204 134 P CA 0.319 63.472 63.100 0.088 0.000 0.768 134 P CB 0.543 32.275 31.700 0.054 0.000 0.842 135 A N 2.698 125.615 122.820 0.163 0.000 2.483 135 A HA 0.235 4.550 4.320 -0.009 0.000 0.238 135 A C 1.426 179.185 177.584 0.292 0.000 1.070 135 A CA 0.689 52.877 52.037 0.252 0.000 0.770 135 A CB -0.421 18.800 19.000 0.369 0.000 1.008 135 A HN 0.668 nan 8.150 nan 0.000 0.497 136 T N -0.830 113.856 114.554 0.219 0.000 3.037 136 T HA 0.250 4.595 4.350 -0.009 0.000 0.252 136 T C 0.561 175.273 174.700 0.020 0.000 1.073 136 T CA 0.600 62.783 62.100 0.138 0.000 1.091 136 T CB -0.001 68.869 68.868 0.003 0.000 0.935 136 T HN 0.695 nan 8.240 nan 0.000 0.488 137 Q N 1.184 120.881 119.800 -0.173 0.000 2.379 137 Q HA 0.432 4.767 4.340 -0.009 0.000 0.278 137 Q C -3.046 172.667 176.000 -0.478 0.000 1.068 137 Q CA -2.591 52.846 55.803 -0.611 0.000 0.816 137 Q CB 2.885 31.088 28.738 -0.890 0.000 1.387 137 Q HN 0.111 nan 8.270 nan 0.000 0.413 138 P HA 0.067 nan 4.420 nan 0.000 0.272 138 P C -1.020 176.389 177.300 0.182 0.000 1.230 138 P CA -0.031 62.921 63.100 -0.247 0.000 0.788 138 P CB 0.516 32.049 31.700 -0.278 0.000 0.949 139 A N 3.452 126.428 122.820 0.261 0.000 2.407 139 A HA 0.467 4.782 4.320 -0.009 0.000 0.248 139 A C -2.060 175.715 177.584 0.317 0.000 1.082 139 A CA -1.206 50.985 52.037 0.257 0.000 0.785 139 A CB -1.357 17.768 19.000 0.209 0.000 1.020 139 A HN 0.413 nan 8.150 nan 0.000 0.489 140 P HA 0.163 nan 4.420 nan 0.000 0.272 140 P C -0.483 176.740 177.300 -0.128 0.000 1.230 140 P CA -0.269 62.864 63.100 0.055 0.000 0.788 140 P CB 0.485 32.173 31.700 -0.020 0.000 0.949 141 D N -0.268 119.790 120.400 -0.571 0.000 2.383 141 D HA 0.376 5.011 4.640 -0.009 0.000 0.248 141 D C 1.264 177.362 176.300 -0.337 0.000 1.170 141 D CA 0.821 54.283 54.000 -0.897 0.000 0.977 141 D CB 0.201 40.188 40.800 -1.355 0.000 1.120 141 D HN 0.617 nan 8.370 nan 0.000 0.481 142 G N 0.370 109.045 108.800 -0.208 0.000 2.141 142 G HA2 -0.200 3.755 3.960 -0.009 0.000 0.242 142 G HA3 -0.200 3.755 3.960 -0.009 0.000 0.242 142 G C 0.885 175.763 174.900 -0.036 0.000 0.982 142 G CA 0.485 45.543 45.100 -0.070 0.000 0.662 142 G HN 0.430 nan 8.290 nan 0.000 0.527 143 L N -0.442 120.755 121.223 -0.044 0.000 2.638 143 L HA 0.319 4.654 4.340 -0.009 0.000 0.232 143 L C 0.663 177.500 176.870 -0.055 0.000 1.099 143 L CA 0.144 54.957 54.840 -0.045 0.000 0.883 143 L CB 0.742 42.764 42.059 -0.062 0.000 1.136 143 L HN 0.110 nan 8.230 nan 0.000 0.492 144 V N 1.406 121.301 119.914 -0.032 0.000 2.398 144 V HA 0.328 4.443 4.120 -0.009 0.000 0.286 144 V C -2.113 173.996 176.094 0.025 0.000 1.026 144 V CA -1.667 60.567 62.300 -0.110 0.000 0.868 144 V CB 1.344 33.070 31.823 -0.163 0.000 0.982 144 V HN -0.031 nan 8.190 nan 0.000 0.443 145 P HA 0.173 nan 4.420 nan 0.000 0.269 145 P C -0.382 176.875 177.300 -0.072 0.000 1.209 145 P CA -0.029 63.169 63.100 0.162 0.000 0.776 145 P CB 0.637 32.473 31.700 0.227 0.000 0.876 146 E N 3.071 122.941 120.200 -0.550 0.000 2.235 146 E HA 0.201 4.546 4.350 -0.009 0.000 0.265 146 E C -1.639 174.607 176.600 -0.591 0.000 0.940 146 E CA -1.901 54.010 56.400 -0.815 0.000 0.819 146 E CB 1.006 29.590 29.700 -1.859 0.000 1.206 146 E HN 0.292 nan 8.360 nan 0.000 0.409 147 P HA -0.082 nan 4.420 nan 0.000 0.226 147 P C 0.865 178.167 177.300 0.005 0.000 1.153 147 P CA 1.070 64.146 63.100 -0.039 0.000 0.777 147 P CB -0.077 31.701 31.700 0.130 0.000 0.794 148 F N -2.595 117.385 119.950 0.050 0.000 2.695 148 F HA 0.351 4.874 4.527 -0.007 0.000 0.303 148 F C 0.930 176.828 175.800 0.164 0.000 1.091 148 F CA -1.402 56.653 58.000 0.092 0.000 1.300 148 F CB -1.735 37.310 39.000 0.075 0.000 1.071 148 F HN -0.137 nan 8.300 nan 0.000 0.578 149 H N 1.480 120.497 119.070 -0.089 0.000 2.771 149 H HA 0.221 4.771 4.556 -0.009 0.000 0.364 149 H C 0.924 176.297 175.328 0.075 0.000 1.133 149 H CA -0.062 55.996 56.048 0.016 0.000 1.423 149 H CB 0.953 30.686 29.762 -0.049 0.000 1.425 149 H HN 0.258 nan 8.280 nan 0.000 0.606 150 T N -0.977 113.696 114.554 0.198 0.000 2.813 150 T HA 0.009 4.354 4.350 -0.009 0.000 0.297 150 T C 1.577 176.342 174.700 0.108 0.000 1.036 150 T CA -0.822 61.355 62.100 0.129 0.000 1.044 150 T CB 0.821 69.740 68.868 0.085 0.000 0.993 150 T HN 0.319 nan 8.240 nan 0.000 0.535 151 V N 1.298 121.263 119.914 0.085 0.000 2.332 151 V HA -0.160 3.955 4.120 -0.009 0.000 0.248 151 V C 2.618 178.752 176.094 0.066 0.000 1.055 151 V CA 2.104 64.448 62.300 0.073 0.000 1.038 151 V CB -0.767 31.086 31.823 0.050 0.000 0.651 151 V HN 0.927 nan 8.190 nan 0.000 0.450 152 D N -0.566 119.865 120.400 0.051 0.000 2.178 152 D HA -0.236 4.399 4.640 -0.009 0.000 0.201 152 D C 2.197 178.516 176.300 0.031 0.000 0.980 152 D CA 1.699 55.722 54.000 0.039 0.000 0.842 152 D CB 0.030 40.847 40.800 0.028 0.000 0.948 152 D HN 0.636 nan 8.370 nan 0.000 0.472 153 Q N 0.632 120.445 119.800 0.022 0.000 2.123 153 Q HA -0.100 4.235 4.340 -0.009 0.000 0.199 153 Q C 2.283 178.292 176.000 0.015 0.000 0.966 153 Q CA 0.744 56.535 55.803 -0.019 0.000 0.845 153 Q CB 0.037 28.722 28.738 -0.089 0.000 0.907 153 Q HN 0.264 nan 8.270 nan 0.000 0.439 154 I N 0.544 121.154 120.570 0.068 0.000 2.252 154 I HA -0.252 3.912 4.170 -0.009 0.000 0.245 154 I C 2.241 178.423 176.117 0.108 0.000 1.102 154 I CA 0.829 62.197 61.300 0.113 0.000 1.385 154 I CB -0.195 37.891 38.000 0.143 0.000 1.064 154 I HN 0.261 nan 8.210 nan 0.000 0.414 155 I N 1.106 121.732 120.570 0.093 0.000 2.163 155 I HA -0.347 3.818 4.170 -0.009 0.000 0.243 155 I C 2.033 178.200 176.117 0.083 0.000 1.085 155 I CA 2.016 63.374 61.300 0.095 0.000 1.347 155 I CB -0.613 37.434 38.000 0.079 0.000 1.044 155 I HN 0.330 nan 8.210 nan 0.000 0.408 156 N N 0.163 118.895 118.700 0.054 0.000 2.166 156 N HA -0.223 4.512 4.740 -0.009 0.000 0.186 156 N C 1.935 177.468 175.510 0.038 0.000 1.019 156 N CA 0.709 53.781 53.050 0.036 0.000 0.856 156 N CB -0.108 38.386 38.487 0.012 0.000 0.993 156 N HN 0.158 nan 8.380 nan 0.000 0.426 157 R N 1.418 121.946 120.500 0.046 0.000 2.073 157 R HA -0.099 4.236 4.340 -0.009 0.000 0.234 157 R C 1.996 178.349 176.300 0.088 0.000 1.134 157 R CA 1.433 57.562 56.100 0.049 0.000 0.952 157 R CB -0.749 29.588 30.300 0.061 0.000 0.850 157 R HN 0.275 nan 8.270 nan 0.000 0.433 158 V N -0.770 119.235 119.914 0.151 0.000 2.871 158 V HA 0.000 4.115 4.120 -0.009 0.000 0.256 158 V C 1.778 178.000 176.094 0.214 0.000 1.082 158 V CA 1.930 64.386 62.300 0.260 0.000 1.105 158 V CB -0.785 31.244 31.823 0.344 0.000 0.713 158 V HN 0.349 nan 8.190 nan 0.000 0.473 159 N N 1.509 120.281 118.700 0.119 0.000 2.171 159 N HA -0.184 4.551 4.740 -0.009 0.000 0.184 159 N C 1.613 177.108 175.510 -0.024 0.000 1.021 159 N CA 1.687 54.764 53.050 0.046 0.000 0.854 159 N CB -0.325 38.189 38.487 0.046 0.000 0.994 159 N HN 0.648 nan 8.380 nan 0.000 0.426 160 D N -0.302 120.091 120.400 -0.012 0.000 2.097 160 D HA -0.061 4.574 4.640 -0.009 0.000 0.195 160 D C 1.818 178.074 176.300 -0.073 0.000 0.989 160 D CA 1.567 55.541 54.000 -0.043 0.000 0.827 160 D CB -0.433 40.347 40.800 -0.033 0.000 0.966 160 D HN 0.355 nan 8.370 nan 0.000 0.456 161 A N -0.648 122.143 122.820 -0.048 0.000 1.902 161 A HA 0.154 4.469 4.320 -0.009 0.000 0.217 161 A C 2.055 179.531 177.584 -0.179 0.000 1.181 161 A CA 1.867 53.861 52.037 -0.071 0.000 0.623 161 A CB -0.543 18.466 19.000 0.014 0.000 0.818 161 A HN 0.409 nan 8.150 nan 0.000 0.443 162 G N -2.185 106.398 108.800 -0.362 0.000 4.765 162 G HA2 0.439 4.394 3.960 -0.009 0.000 0.276 162 G HA3 0.439 4.394 3.960 -0.009 0.000 0.276 162 G C -0.133 174.212 174.900 -0.926 0.000 0.986 162 G CA 0.470 45.105 45.100 -0.774 0.000 0.755 162 G HN 0.357 nan 8.290 nan 0.000 0.391 163 E N -0.833 119.080 120.200 -0.479 0.000 2.791 163 E HA -0.202 4.143 4.350 -0.009 0.000 0.271 163 E C -0.516 175.967 176.600 -0.195 0.000 1.044 163 E CA 0.152 56.390 56.400 -0.270 0.000 0.814 163 E CB -1.528 28.050 29.700 -0.203 0.000 1.400 163 E HN 0.428 nan 8.360 nan 0.000 0.423 164 F N 1.761 121.733 119.950 0.038 0.000 2.429 164 F HA 0.190 4.714 4.527 -0.005 0.000 0.348 164 F C 1.445 177.282 175.800 0.062 0.000 1.109 164 F CA -0.636 57.401 58.000 0.061 0.000 1.232 164 F CB 0.429 39.472 39.000 0.072 0.000 1.157 164 F HN -0.015 nan 8.300 nan 0.000 0.564 165 D N 1.171 121.736 120.400 0.276 0.000 2.529 165 D HA 0.104 4.739 4.640 -0.009 0.000 0.273 165 D C 0.876 177.274 176.300 0.163 0.000 1.197 165 D CA -0.446 53.656 54.000 0.170 0.000 1.070 165 D CB 0.141 41.014 40.800 0.122 0.000 1.134 165 D HN 0.681 nan 8.370 nan 0.000 0.590 166 E N -0.463 119.811 120.200 0.124 0.000 2.204 166 E HA -0.117 4.228 4.350 -0.009 0.000 0.194 166 E C 1.994 178.674 176.600 0.133 0.000 0.989 166 E CA 0.687 57.161 56.400 0.122 0.000 0.824 166 E CB -0.389 29.370 29.700 0.098 0.000 0.756 166 E HN 0.462 nan 8.360 nan 0.000 0.477 167 L N 0.860 122.154 121.223 0.119 0.000 2.072 167 L HA -0.086 4.248 4.340 -0.009 0.000 0.205 167 L C 2.427 179.381 176.870 0.140 0.000 1.079 167 L CA 1.403 56.313 54.840 0.118 0.000 0.752 167 L CB -0.450 41.654 42.059 0.076 0.000 0.906 167 L HN 0.082 nan 8.230 nan 0.000 0.436 168 E N 0.279 120.561 120.200 0.137 0.000 2.204 168 E HA -0.230 4.115 4.350 -0.009 0.000 0.194 168 E C 2.085 178.712 176.600 0.045 0.000 0.989 168 E CA 0.804 57.270 56.400 0.109 0.000 0.824 168 E CB -0.100 29.691 29.700 0.153 0.000 0.756 168 E HN 0.253 nan 8.360 nan 0.000 0.477 169 L N 0.993 122.268 121.223 0.087 0.000 2.012 169 L HA -0.098 4.237 4.340 -0.009 0.000 0.210 169 L C 1.130 178.070 176.870 0.115 0.000 1.073 169 L CA 1.315 56.203 54.840 0.079 0.000 0.748 169 L CB -0.285 41.854 42.059 0.134 0.000 0.891 169 L HN -0.180 nan 8.230 nan 0.000 0.431 173 L N 1.752 122.857 121.223 -0.196 0.000 2.551 173 L HA 0.110 4.445 4.340 -0.009 0.000 0.228 173 L C 1.881 178.393 176.870 -0.596 0.000 1.153 173 L CA 0.680 55.243 54.840 -0.461 0.000 0.851 173 L CB -0.308 41.637 42.059 -0.189 0.000 0.959 173 L HN 0.447 nan 8.230 nan 0.000 0.451 174 S N 0.256 115.748 115.700 -0.347 0.000 2.442 174 S HA -0.170 4.295 4.470 -0.009 0.000 0.236 174 S C 2.210 176.353 174.600 -0.763 0.000 1.007 174 S CA 1.017 58.892 58.200 -0.542 0.000 0.965 174 S CB -0.154 62.803 63.200 -0.404 0.000 0.773 174 S HN 0.558 nan 8.310 nan 0.000 0.504 175 A N 0.928 123.374 122.820 -0.623 0.000 2.131 175 A HA -0.151 4.164 4.320 -0.009 0.000 0.220 175 A C 1.493 178.806 177.584 -0.452 0.000 1.158 175 A CA 1.114 52.884 52.037 -0.445 0.000 0.665 175 A CB -0.828 18.090 19.000 -0.136 0.000 0.795 175 A HN 0.690 nan 8.150 nan 0.000 0.460 176 H N -1.430 117.053 119.070 -0.979 0.000 2.563 176 H HA 0.015 4.566 4.556 -0.008 0.000 0.272 176 H C 2.132 176.846 175.328 -1.023 0.000 1.005 176 H CA 0.428 55.724 56.048 -1.254 0.000 1.171 176 H CB 0.262 28.699 29.762 -2.209 0.000 1.351 176 H HN 0.562 nan 8.280 nan 0.000 0.602 177 S N 0.822 116.059 115.700 -0.771 0.000 2.489 177 S HA -0.053 4.412 4.470 -0.009 0.000 0.228 177 S C 1.050 175.456 174.600 -0.324 0.000 0.995 177 S CA 0.554 58.452 58.200 -0.502 0.000 0.934 177 S CB 0.073 62.878 63.200 -0.659 0.000 0.771 177 S HN 0.288 nan 8.310 nan 0.000 0.522 178 V N -0.508 119.224 119.914 -0.304 0.000 2.361 178 V HA 0.907 5.022 4.120 -0.009 0.000 0.252 178 V C -0.416 175.263 176.094 -0.692 0.000 0.986 178 V CA -0.317 61.787 62.300 -0.326 0.000 1.033 178 V CB -0.198 31.576 31.823 -0.081 0.000 1.282 178 V HN 0.326 nan 8.190 nan 0.000 0.514 179 A N 1.322 123.809 122.820 -0.555 0.000 2.604 179 A HA 1.041 5.356 4.320 -0.009 0.000 0.295 179 A C -0.554 176.941 177.584 -0.149 0.000 1.067 179 A CA -0.029 51.799 52.037 -0.347 0.000 0.683 179 A CB 1.747 20.738 19.000 -0.015 0.000 1.281 179 A HN 2.010 nan 8.150 nan 0.000 0.407 180 A N 0.099 122.852 122.820 -0.111 0.000 2.527 180 A HA 0.823 5.137 4.320 -0.009 0.000 0.293 180 A C -1.323 176.116 177.584 -0.241 0.000 1.117 180 A CA -0.550 51.373 52.037 -0.191 0.000 0.723 180 A CB 1.443 20.408 19.000 -0.059 0.000 1.313 180 A HN 1.580 nan 8.150 nan 0.000 0.411 181 V N 2.141 121.852 119.914 -0.338 0.000 2.384 181 V HA 0.305 4.420 4.120 -0.009 0.000 0.287 181 V C -0.035 175.980 176.094 -0.131 0.000 1.020 181 V CA -0.573 61.565 62.300 -0.270 0.000 0.850 181 V CB 1.308 32.878 31.823 -0.423 0.000 0.987 181 V HN 0.907 nan 8.190 nan 0.000 0.436 182 N N 1.820 120.479 118.700 -0.067 0.000 2.348 182 N HA 0.077 4.812 4.740 -0.009 0.000 0.183 182 N C 0.619 176.116 175.510 -0.021 0.000 1.094 182 N CA 0.423 53.452 53.050 -0.034 0.000 0.885 182 N CB 0.686 39.166 38.487 -0.010 0.000 1.065 182 N HN 0.661 nan 8.380 nan 0.000 0.472 183 D N -0.210 120.180 120.400 -0.018 0.000 2.503 183 D HA 0.156 4.791 4.640 -0.009 0.000 0.218 183 D C 1.276 177.586 176.300 0.016 0.000 1.183 183 D CA 0.089 54.089 54.000 -0.001 0.000 0.827 183 D CB 1.314 42.111 40.800 -0.004 0.000 1.034 183 D HN -0.069 nan 8.370 nan 0.000 0.510 184 V N 0.582 120.503 119.914 0.012 0.000 2.426 184 V HA -0.058 4.057 4.120 -0.009 0.000 0.242 184 V C 0.825 176.933 176.094 0.024 0.000 1.036 184 V CA 0.997 63.323 62.300 0.043 0.000 1.044 184 V CB 0.102 31.952 31.823 0.046 0.000 0.688 184 V HN 0.080 nan 8.190 nan 0.000 0.462 185 D N 0.814 121.213 120.400 -0.002 0.000 2.359 185 D HA 0.157 4.792 4.640 -0.009 0.000 0.230 185 D C -1.524 174.769 176.300 -0.010 0.000 1.118 185 D CA -2.235 51.757 54.000 -0.014 0.000 0.844 185 D CB 1.955 42.744 40.800 -0.018 0.000 1.059 185 D HN 0.115 nan 8.370 nan 0.000 0.493 186 P HA -0.140 nan 4.420 nan 0.000 0.219 186 P C 1.080 178.376 177.300 -0.007 0.000 1.146 186 P CA 1.183 64.281 63.100 -0.004 0.000 0.808 186 P CB 0.043 31.739 31.700 -0.006 0.000 0.779 187 T N -3.996 110.551 114.554 -0.013 0.000 3.081 187 T HA 0.214 4.558 4.350 -0.009 0.000 0.250 187 T C 0.488 175.184 174.700 -0.008 0.000 1.100 187 T CA -0.218 61.876 62.100 -0.011 0.000 1.038 187 T CB -0.231 68.629 68.868 -0.014 0.000 0.962 187 T HN -0.009 nan 8.240 nan 0.000 0.516 188 V N 0.601 120.509 119.914 -0.010 0.000 2.891 188 V HA 0.450 4.565 4.120 -0.009 0.000 0.304 188 V C -2.058 174.027 176.094 -0.017 0.000 1.171 188 V CA -0.814 61.480 62.300 -0.011 0.000 0.943 188 V CB 2.373 34.191 31.823 -0.009 0.000 1.037 188 V HN 0.432 nan 8.190 nan 0.000 0.427 189 Q N 3.371 123.162 119.800 -0.015 0.000 2.274 189 Q HA 0.661 4.996 4.340 -0.009 0.000 0.260 189 Q C 0.703 176.689 176.000 -0.024 0.000 0.974 189 Q CA -0.081 55.711 55.803 -0.018 0.000 0.876 189 Q CB 1.895 30.628 28.738 -0.007 0.000 1.297 189 Q HN 1.562 nan 8.270 nan 0.000 0.446 190 G N 1.728 110.506 108.800 -0.037 0.000 2.140 190 G HA2 -0.217 3.738 3.960 -0.009 0.000 0.211 190 G HA3 -0.217 3.738 3.960 -0.009 0.000 0.211 190 G C -0.292 174.573 174.900 -0.058 0.000 1.013 190 G CA -0.466 44.613 45.100 -0.035 0.000 0.705 190 G HN 0.446 nan 8.290 nan 0.000 0.508 191 L N 1.088 122.252 121.223 -0.099 0.000 2.313 191 L HA 0.363 4.698 4.340 -0.009 0.000 0.282 191 L C -1.741 175.013 176.870 -0.194 0.000 1.092 191 L CA -1.997 52.775 54.840 -0.114 0.000 0.831 191 L CB 0.952 42.942 42.059 -0.115 0.000 1.159 191 L HN -0.064 nan 8.230 nan 0.000 0.442 192 P HA 0.083 nan 4.420 nan 0.000 0.272 192 P C 0.050 177.263 177.300 -0.146 0.000 1.230 192 P CA -0.198 62.822 63.100 -0.134 0.000 0.788 192 P CB 0.516 32.193 31.700 -0.038 0.000 0.949 193 F N 0.005 119.910 119.950 -0.074 0.000 2.512 193 F HA 0.039 4.561 4.527 -0.008 0.000 0.296 193 F C 1.181 177.029 175.800 0.080 0.000 1.110 193 F CA 1.171 59.170 58.000 -0.001 0.000 1.446 193 F CB -0.093 38.856 39.000 -0.084 0.000 1.092 193 F HN 0.297 nan 8.300 nan 0.000 0.554 194 D N -2.456 118.054 120.400 0.183 0.000 2.610 194 D HA 0.149 4.784 4.640 -0.009 0.000 0.271 194 D C 0.493 176.825 176.300 0.054 0.000 1.174 194 D CA -0.265 53.803 54.000 0.115 0.000 0.949 194 D CB 0.733 41.583 40.800 0.083 0.000 1.430 194 D HN -0.143 nan 8.370 nan 0.000 0.467 195 S N -1.522 114.206 115.700 0.048 0.000 2.607 195 S HA 0.062 4.527 4.470 -0.009 0.000 0.224 195 S C 0.693 175.331 174.600 0.063 0.000 0.969 195 S CA 0.595 58.834 58.200 0.064 0.000 0.927 195 S CB -0.999 62.264 63.200 0.105 0.000 0.772 195 S HN 0.713 nan 8.310 nan 0.000 0.533 196 T N -0.897 113.676 114.554 0.032 0.000 3.514 196 T HA 0.429 4.774 4.350 -0.009 0.000 0.259 196 T C -1.983 172.716 174.700 -0.002 0.000 1.466 196 T CA -1.374 60.743 62.100 0.028 0.000 1.562 196 T CB 1.214 70.097 68.868 0.026 0.000 0.924 196 T HN 0.065 nan 8.240 nan 0.000 0.678 197 P HA 0.079 nan 4.420 nan 0.000 0.230 197 P C 1.332 178.672 177.300 0.066 0.000 1.158 197 P CA 0.561 63.645 63.100 -0.026 0.000 0.769 197 P CB -0.235 31.459 31.700 -0.012 0.000 0.807 198 G N -0.607 108.248 108.800 0.092 0.000 3.233 198 G HA2 0.288 4.243 3.960 -0.009 0.000 0.234 198 G HA3 0.288 4.243 3.960 -0.009 0.000 0.234 198 G C 0.435 175.381 174.900 0.075 0.000 1.137 198 G CA -0.096 45.074 45.100 0.117 0.000 0.763 198 G HN 0.213 nan 8.290 nan 0.000 0.549 199 I N 0.362 120.960 120.570 0.048 0.000 2.447 199 I HA 0.304 4.468 4.170 -0.009 0.000 0.287 199 I C -1.208 174.930 176.117 0.035 0.000 1.023 199 I CA -1.075 60.255 61.300 0.050 0.000 1.083 199 I CB 2.360 40.382 38.000 0.035 0.000 1.245 199 I HN -0.062 nan 8.210 nan 0.000 0.434 200 F N 8.017 127.929 119.950 -0.062 0.000 2.464 200 F HA 0.238 4.760 4.527 -0.008 0.000 0.353 200 F C 0.004 175.791 175.800 -0.023 0.000 1.191 200 F CA 0.034 57.969 58.000 -0.107 0.000 1.147 200 F CB -0.147 38.775 39.000 -0.130 0.000 1.294 200 F HN 0.571 nan 8.300 nan 0.000 0.583 201 D N 1.250 121.400 120.400 -0.417 0.000 2.798 201 D HA 0.246 4.881 4.640 -0.009 0.000 0.308 201 D C -0.435 175.631 176.300 -0.391 0.000 1.187 201 D CA -0.764 53.047 54.000 -0.315 0.000 1.033 201 D CB 0.951 41.505 40.800 -0.410 0.000 1.445 201 D HN 0.067 nan 8.370 nan 0.000 0.550 202 S N -0.699 114.760 115.700 -0.401 0.000 2.614 202 S HA 0.007 4.472 4.470 -0.009 0.000 0.230 202 S C 1.134 175.616 174.600 -0.197 0.000 0.952 202 S CA -0.286 57.844 58.200 -0.115 0.000 0.949 202 S CB -0.061 63.185 63.200 0.076 0.000 0.786 202 S HN 0.292 nan 8.310 nan 0.000 0.478 203 Q N 0.338 119.934 119.800 -0.340 0.000 2.226 203 Q HA -0.047 4.287 4.340 -0.009 0.000 0.204 203 Q C 1.570 177.486 176.000 -0.141 0.000 0.975 203 Q CA 0.956 56.578 55.803 -0.301 0.000 0.866 203 Q CB -0.466 28.070 28.738 -0.336 0.000 0.915 203 Q HN 0.667 nan 8.270 nan 0.000 0.440 204 F N 0.492 120.237 119.950 -0.342 0.000 2.126 204 F HA -0.215 4.306 4.527 -0.009 0.000 0.299 204 F C 1.579 177.165 175.800 -0.357 0.000 1.096 204 F CA 1.176 58.936 58.000 -0.400 0.000 1.255 204 F CB -0.321 38.262 39.000 -0.695 0.000 0.997 204 F HN -0.055 nan 8.300 nan 0.000 0.479 205 F N -0.514 119.252 119.950 -0.306 0.000 2.259 205 F HA -0.068 4.454 4.527 -0.009 0.000 0.298 205 F C 2.291 178.105 175.800 0.023 0.000 1.088 205 F CA 1.029 58.831 58.000 -0.329 0.000 1.358 205 F CB -1.124 37.657 39.000 -0.365 0.000 1.040 205 F HN -0.189 nan 8.300 nan 0.000 0.505 206 V N -0.027 119.977 119.914 0.150 0.000 2.323 206 V HA -0.222 3.893 4.120 -0.009 0.000 0.244 206 V C 2.035 178.233 176.094 0.173 0.000 1.041 206 V CA 1.899 64.345 62.300 0.242 0.000 1.025 206 V CB -0.559 31.302 31.823 0.063 0.000 0.656 206 V HN 0.274 nan 8.190 nan 0.000 0.451 207 E N 0.467 120.703 120.200 0.059 0.000 2.208 207 E HA -0.144 4.201 4.350 -0.009 0.000 0.193 207 E C 2.173 178.798 176.600 0.043 0.000 0.988 207 E CA 1.534 57.967 56.400 0.054 0.000 0.828 207 E CB -0.249 29.477 29.700 0.043 0.000 0.763 207 E HN 0.796 nan 8.360 nan 0.000 0.478 208 T N -1.124 113.434 114.554 0.007 0.000 3.035 208 T HA -0.120 4.225 4.350 -0.009 0.000 0.268 208 T C 1.832 176.543 174.700 0.018 0.000 1.109 208 T CA 0.687 62.794 62.100 0.012 0.000 1.119 208 T CB 0.075 68.914 68.868 -0.049 0.000 0.900 208 T HN -0.067 nan 8.240 nan 0.000 0.503 209 Q N 0.172 120.014 119.800 0.070 0.000 2.425 209 Q HA 0.371 4.706 4.340 -0.009 0.000 0.204 209 Q C 0.375 176.332 176.000 -0.072 0.000 0.933 209 Q CA 0.031 55.839 55.803 0.007 0.000 0.939 209 Q CB -0.402 28.409 28.738 0.122 0.000 1.044 209 Q HN 0.604 nan 8.270 nan 0.000 0.513 210 L N 0.973 122.172 121.223 -0.040 0.000 2.464 210 L HA 0.234 4.569 4.340 -0.009 0.000 0.264 210 L C 0.505 177.347 176.870 -0.048 0.000 1.199 210 L CA -0.494 54.304 54.840 -0.069 0.000 0.818 210 L CB 0.461 42.499 42.059 -0.035 0.000 1.102 210 L HN 0.020 nan 8.230 nan 0.000 0.473 211 R N 0.605 121.065 120.500 -0.066 0.000 2.522 211 R HA 0.120 4.455 4.340 -0.009 0.000 0.284 211 R C 0.198 176.473 176.300 -0.042 0.000 1.032 211 R CA -0.101 55.974 56.100 -0.043 0.000 1.049 211 R CB 0.508 30.771 30.300 -0.062 0.000 0.956 211 R HN 0.809 nan 8.270 nan 0.000 0.422 212 G N 0.881 109.658 108.800 -0.039 0.000 2.380 212 G HA2 0.122 4.077 3.960 -0.009 0.000 0.262 212 G HA3 0.122 4.077 3.960 -0.009 0.000 0.262 212 G C 0.859 175.682 174.900 -0.128 0.000 1.243 212 G CA -0.419 44.624 45.100 -0.096 0.000 0.865 212 G HN 0.740 nan 8.290 nan 0.000 0.513 213 T N -1.364 113.111 114.554 -0.131 0.000 2.971 213 T HA 0.616 4.961 4.350 -0.009 0.000 0.252 213 T C 0.726 175.336 174.700 -0.151 0.000 1.022 213 T CA 0.751 62.780 62.100 -0.120 0.000 0.980 213 T CB 0.434 69.255 68.868 -0.078 0.000 1.044 213 T HN 1.457 nan 8.240 nan 0.000 0.501 214 A N 0.319 123.014 122.820 -0.209 0.000 2.566 214 A HA 0.642 4.957 4.320 -0.009 0.000 0.290 214 A C -1.947 175.459 177.584 -0.296 0.000 1.071 214 A CA -1.059 50.852 52.037 -0.210 0.000 0.658 214 A CB 0.234 19.195 19.000 -0.066 0.000 1.285 214 A HN 0.171 nan 8.150 nan 0.000 0.427 215 F N 1.133 121.075 119.950 -0.013 0.000 2.385 215 F HA 0.498 5.020 4.527 -0.009 0.000 0.336 215 F C -0.748 175.045 175.800 -0.011 0.000 1.100 215 F CA -1.322 56.670 58.000 -0.013 0.000 1.116 215 F CB 1.107 40.100 39.000 -0.012 0.000 1.166 215 F HN 0.450 nan 8.300 nan 0.000 0.511 216 P HA 0.105 nan 4.420 nan 0.000 0.227 216 P C 0.541 177.885 177.300 0.074 0.000 1.161 216 P CA 0.913 64.064 63.100 0.084 0.000 0.788 216 P CB 0.604 32.335 31.700 0.052 0.000 0.822 217 G N 0.154 109.008 108.800 0.090 0.000 3.190 217 G HA2 0.324 4.279 3.960 -0.009 0.000 0.191 217 G HA3 0.324 4.279 3.960 -0.009 0.000 0.191 217 G C -0.416 174.500 174.900 0.027 0.000 1.523 217 G CA 0.243 45.368 45.100 0.041 0.000 0.842 217 G HN 0.306 nan 8.290 nan 0.000 0.782 218 S N -0.617 115.066 115.700 -0.030 0.000 2.693 218 S HA 0.732 5.197 4.470 -0.009 0.000 0.276 218 S C 0.227 174.655 174.600 -0.287 0.000 1.192 218 S CA 0.085 58.225 58.200 -0.100 0.000 0.994 218 S CB 1.487 64.628 63.200 -0.098 0.000 1.012 218 S HN 1.047 nan 8.310 nan 0.000 0.550 219 G N -1.727 106.816 108.800 -0.429 0.000 2.597 219 G HA2 0.585 4.540 3.960 -0.009 0.000 0.317 219 G HA3 0.585 4.540 3.960 -0.009 0.000 0.317 219 G C 0.653 175.204 174.900 -0.582 0.000 1.230 219 G CA -0.629 43.870 45.100 -1.002 0.000 0.996 219 G HN 1.962 nan 8.290 nan 0.000 0.490 220 G N -0.535 107.926 108.800 -0.564 0.000 2.137 220 G HA2 -0.251 3.704 3.960 -0.009 0.000 0.237 220 G HA3 -0.251 3.704 3.960 -0.009 0.000 0.237 220 G C 0.096 174.888 174.900 -0.181 0.000 1.002 220 G CA 0.029 44.976 45.100 -0.255 0.000 0.702 220 G HN 0.683 nan 8.290 nan 0.000 0.515 221 N N 0.670 119.249 118.700 -0.201 0.000 2.434 221 N HA 0.287 5.022 4.740 -0.009 0.000 0.272 221 N C 0.310 175.811 175.510 -0.014 0.000 1.040 221 N CA -0.301 52.699 53.050 -0.084 0.000 0.956 221 N CB 1.231 39.678 38.487 -0.066 0.000 1.108 221 N HN 0.571 nan 8.380 nan 0.000 0.481 222 Q N 0.443 120.244 119.800 0.002 0.000 2.286 222 Q HA 0.150 4.485 4.340 -0.009 0.000 0.290 222 Q C 0.848 176.954 176.000 0.176 0.000 1.049 222 Q CA 0.934 56.748 55.803 0.019 0.000 0.923 222 Q CB 0.191 28.858 28.738 -0.119 0.000 1.183 222 Q HN 0.915 nan 8.270 nan 0.000 0.383 223 G N 3.002 111.947 108.800 0.241 0.000 2.176 223 G HA2 -0.305 3.650 3.960 -0.009 0.000 0.253 223 G HA3 -0.305 3.650 3.960 -0.009 0.000 0.253 223 G C -0.061 174.975 174.900 0.226 0.000 0.979 223 G CA 0.373 45.664 45.100 0.319 0.000 0.641 223 G HN 0.641 nan 8.290 nan 0.000 0.530 224 E N 0.005 120.317 120.200 0.187 0.000 2.202 224 E HA 0.648 4.993 4.350 -0.009 0.000 0.272 224 E C 0.290 177.051 176.600 0.268 0.000 0.951 224 E CA -0.371 56.155 56.400 0.211 0.000 0.813 224 E CB 2.106 31.916 29.700 0.183 0.000 1.151 224 E HN 0.746 nan 8.360 nan 0.000 0.398 225 V N -0.139 119.905 119.914 0.217 0.000 3.141 225 V HA 0.508 4.622 4.120 -0.009 0.000 0.312 225 V C -0.232 175.776 176.094 -0.143 0.000 1.157 225 V CA -1.094 61.244 62.300 0.064 0.000 1.041 225 V CB 1.543 33.244 31.823 -0.203 0.000 1.071 225 V HN 0.741 nan 8.190 nan 0.000 0.441 226 E N 1.462 121.340 120.200 -0.537 0.000 2.415 226 E HA 0.355 4.700 4.350 -0.009 0.000 0.262 226 E C 0.146 176.569 176.600 -0.295 0.000 1.038 226 E CA 0.362 56.336 56.400 -0.710 0.000 0.921 226 E CB 0.940 30.237 29.700 -0.672 0.000 0.950 226 E HN 0.966 nan 8.360 nan 0.000 0.438 227 S N 1.971 117.544 115.700 -0.212 0.000 2.739 227 S HA 0.440 4.905 4.470 -0.009 0.000 0.306 227 S C -2.108 172.450 174.600 -0.070 0.000 1.115 227 S CA -1.324 56.832 58.200 -0.073 0.000 0.985 227 S CB 1.950 65.142 63.200 -0.012 0.000 1.133 227 S HN 0.297 nan 8.310 nan 0.000 0.541 228 P HA 0.343 nan 4.420 nan 0.000 0.252 228 P C -0.337 176.956 177.300 -0.013 0.000 1.218 228 P CA 0.176 63.261 63.100 -0.025 0.000 0.807 228 P CB 0.095 31.791 31.700 -0.007 0.000 1.072 229 L N 0.597 121.820 121.223 0.001 0.000 2.388 229 L HA 0.520 4.855 4.340 -0.009 0.000 0.264 229 L C -2.680 174.196 176.870 0.009 0.000 0.998 229 L CA -3.001 51.846 54.840 0.011 0.000 0.817 229 L CB 2.394 44.471 42.059 0.031 0.000 1.338 229 L HN -0.361 nan 8.230 nan 0.000 0.414 230 P HA 0.127 nan 4.420 nan 0.000 0.268 230 P C 0.793 178.101 177.300 0.014 0.000 1.204 230 P CA 0.656 63.764 63.100 0.012 0.000 0.768 230 P CB 0.946 32.653 31.700 0.011 0.000 0.842 231 G N 1.658 110.466 108.800 0.013 0.000 2.241 231 G HA2 -0.258 3.697 3.960 -0.009 0.000 0.244 231 G HA3 -0.258 3.697 3.960 -0.009 0.000 0.244 231 G C 0.130 175.030 174.900 -0.001 0.000 0.998 231 G CA 0.176 45.280 45.100 0.007 0.000 0.621 231 G HN 0.676 nan 8.290 nan 0.000 0.519 232 E N 0.337 120.542 120.200 0.007 0.000 2.231 232 E HA 0.672 5.017 4.350 -0.009 0.000 0.277 232 E C -0.163 176.438 176.600 0.001 0.000 0.999 232 E CA -0.891 55.513 56.400 0.006 0.000 0.827 232 E CB 0.974 30.695 29.700 0.035 0.000 1.101 232 E HN 0.379 nan 8.360 nan 0.000 0.393 233 I N 3.382 123.931 120.570 -0.036 0.000 2.607 233 I HA 0.452 4.616 4.170 -0.009 0.000 0.305 233 I C -0.733 175.417 176.117 0.056 0.000 0.995 233 I CA -0.899 60.386 61.300 -0.025 0.000 1.148 233 I CB 1.129 39.050 38.000 -0.131 0.000 1.323 233 I HN 0.555 nan 8.210 nan 0.000 0.461 234 R N 7.407 127.977 120.500 0.116 0.000 2.575 234 R HA 0.556 4.891 4.340 -0.009 0.000 0.293 234 R C -1.273 175.166 176.300 0.232 0.000 0.983 234 R CA -0.663 55.568 56.100 0.218 0.000 0.887 234 R CB 1.607 32.001 30.300 0.156 0.000 1.184 234 R HN 0.698 nan 8.270 nan 0.000 0.445 235 I N 0.273 121.048 120.570 0.342 0.000 2.676 235 I HA 0.312 4.477 4.170 -0.009 0.000 0.309 235 I C 1.020 177.289 176.117 0.254 0.000 0.990 235 I CA -0.859 60.617 61.300 0.294 0.000 1.168 235 I CB 1.956 40.170 38.000 0.357 0.000 1.343 235 I HN 0.740 nan 8.210 nan 0.000 0.482 236 Q N 2.083 122.012 119.800 0.214 0.000 2.124 236 Q HA -0.163 4.172 4.340 -0.009 0.000 0.202 236 Q C 1.995 178.114 176.000 0.197 0.000 0.977 236 Q CA 2.537 58.455 55.803 0.191 0.000 0.850 236 Q CB 0.097 28.945 28.738 0.183 0.000 0.901 236 Q HN 0.980 nan 8.270 nan 0.000 0.429 237 S N 0.453 116.264 115.700 0.186 0.000 2.368 237 S HA -0.157 4.308 4.470 -0.009 0.000 0.224 237 S C 1.398 176.078 174.600 0.134 0.000 1.029 237 S CA 1.301 59.593 58.200 0.153 0.000 0.988 237 S CB -0.366 62.923 63.200 0.149 0.000 0.838 237 S HN 0.365 nan 8.310 nan 0.000 0.462 238 D N 1.046 121.572 120.400 0.209 0.000 2.117 238 D HA -0.087 4.548 4.640 -0.009 0.000 0.197 238 D C 1.783 178.015 176.300 -0.113 0.000 0.987 238 D CA 1.544 55.654 54.000 0.184 0.000 0.829 238 D CB -0.737 40.328 40.800 0.441 0.000 0.961 238 D HN 0.667 nan 8.370 nan 0.000 0.460 239 H N 0.272 119.306 119.070 -0.060 0.000 2.319 239 H HA -0.141 4.410 4.556 -0.009 0.000 0.297 239 H C 2.006 177.213 175.328 -0.202 0.000 1.097 239 H CA 3.062 59.035 56.048 -0.126 0.000 1.285 239 H CB -0.117 29.628 29.762 -0.029 0.000 1.368 239 H HN 0.192 nan 8.280 nan 0.000 0.495 240 T N -1.883 112.616 114.554 -0.091 0.000 2.896 240 T HA -0.046 4.299 4.350 -0.009 0.000 0.263 240 T C 2.208 176.770 174.700 -0.229 0.000 1.050 240 T CA 1.204 63.227 62.100 -0.129 0.000 1.140 240 T CB -0.480 68.407 68.868 0.031 0.000 0.877 240 T HN 0.355 nan 8.240 nan 0.000 0.457 241 I N 2.055 122.469 120.570 -0.260 0.000 2.286 241 I HA -0.060 4.105 4.170 -0.009 0.000 0.248 241 I C 3.095 178.868 176.117 -0.573 0.000 1.115 241 I CA 1.122 62.256 61.300 -0.277 0.000 1.392 241 I CB -0.482 37.457 38.000 -0.101 0.000 1.065 241 I HN 0.335 nan 8.210 nan 0.000 0.418 242 A N 0.468 122.616 122.820 -1.121 0.000 2.121 242 A HA -0.093 4.222 4.320 -0.009 0.000 0.218 242 A C 2.256 179.482 177.584 -0.597 0.000 1.154 242 A CA 1.255 52.468 52.037 -1.374 0.000 0.679 242 A CB -0.355 17.695 19.000 -1.584 0.000 0.795 242 A HN 0.374 nan 8.150 nan 0.000 0.458 243 R N -0.792 119.438 120.500 -0.450 0.000 2.404 243 R HA 0.109 4.444 4.340 -0.009 0.000 0.237 243 R C -0.171 176.031 176.300 -0.163 0.000 0.907 243 R CA -0.162 55.772 56.100 -0.276 0.000 1.063 243 R CB 0.379 30.488 30.300 -0.319 0.000 1.134 243 R HN 0.430 nan 8.270 nan 0.000 0.529 244 D N 0.523 120.835 120.400 -0.146 0.000 2.345 244 D HA -0.036 4.599 4.640 -0.009 0.000 0.247 244 D C 0.964 177.241 176.300 -0.038 0.000 1.108 244 D CA 0.209 54.167 54.000 -0.069 0.000 0.894 244 D CB 1.446 42.218 40.800 -0.048 0.000 1.203 244 D HN 0.099 nan 8.370 nan 0.000 0.430 245 S N 3.831 119.519 115.700 -0.020 0.000 2.442 245 S HA -0.147 4.317 4.470 -0.009 0.000 0.236 245 S C 1.631 176.235 174.600 0.006 0.000 1.007 245 S CA 0.643 58.839 58.200 -0.007 0.000 0.965 245 S CB 0.006 63.203 63.200 -0.004 0.000 0.773 245 S HN 0.521 nan 8.310 nan 0.000 0.504 246 R N 0.903 121.411 120.500 0.014 0.000 2.119 246 R HA 0.038 4.372 4.340 -0.009 0.000 0.222 246 R C 2.049 178.377 176.300 0.046 0.000 1.088 246 R CA 1.625 57.742 56.100 0.029 0.000 0.984 246 R CB -0.296 30.025 30.300 0.035 0.000 0.884 246 R HN 0.756 nan 8.270 nan 0.000 0.447 247 T N -3.772 110.814 114.554 0.054 0.000 3.003 247 T HA 0.336 4.681 4.350 -0.009 0.000 0.261 247 T C 1.735 176.513 174.700 0.131 0.000 1.003 247 T CA 0.217 62.382 62.100 0.108 0.000 0.917 247 T CB 0.732 69.686 68.868 0.143 0.000 1.084 247 T HN 0.099 nan 8.240 nan 0.000 0.522 248 A N 1.086 123.940 122.820 0.058 0.000 1.908 248 A HA -0.049 4.266 4.320 -0.009 0.000 0.218 248 A C 2.479 180.129 177.584 0.109 0.000 1.181 248 A CA 1.586 53.658 52.037 0.057 0.000 0.627 248 A CB -1.409 17.588 19.000 -0.006 0.000 0.818 248 A HN 0.676 nan 8.150 nan 0.000 0.445 249 c N -1.349 117.287 118.600 0.059 0.000 2.450 249 c HA 0.013 4.578 4.570 -0.009 0.000 0.279 249 c C 2.648 176.733 174.090 -0.009 0.000 1.335 249 c CA 1.194 57.536 56.329 0.022 0.000 1.749 249 c CB -0.900 41.604 42.510 -0.009 0.000 1.963 249 c HN 0.760 nan 8.230 nan 0.000 0.501 250 E N 0.072 120.285 120.200 0.021 0.000 2.106 250 E HA -0.153 4.191 4.350 -0.009 0.000 0.192 250 E C 2.009 178.592 176.600 -0.028 0.000 0.984 250 E CA 0.970 57.339 56.400 -0.053 0.000 0.806 250 E CB -0.364 29.359 29.700 0.039 0.000 0.750 250 E HN 0.725 nan 8.360 nan 0.000 0.458 251 W N 1.328 122.610 121.300 -0.029 0.000 2.335 251 W HA -0.217 4.438 4.660 -0.009 0.000 0.311 251 W C 1.976 178.460 176.519 -0.058 0.000 1.213 251 W CA 1.978 59.349 57.345 0.044 0.000 1.274 251 W CB -0.427 29.116 29.460 0.138 0.000 1.148 251 W HN 0.249 nan 8.180 nan 0.000 0.498 252 Q N 0.430 120.355 119.800 0.207 0.000 2.291 252 Q HA -0.163 4.172 4.340 -0.009 0.000 0.205 252 Q C 2.303 178.187 176.000 -0.193 0.000 0.970 252 Q CA 1.825 57.656 55.803 0.048 0.000 0.876 252 Q CB -0.195 28.589 28.738 0.076 0.000 0.935 252 Q HN 0.240 nan 8.270 nan 0.000 0.455 253 S N -0.693 114.812 115.700 -0.325 0.000 2.469 253 S HA -0.103 4.362 4.470 -0.009 0.000 0.238 253 S C 1.261 175.491 174.600 -0.616 0.000 0.998 253 S CA 0.576 58.484 58.200 -0.487 0.000 0.957 253 S CB -0.369 62.469 63.200 -0.602 0.000 0.764 253 S HN 0.384 nan 8.310 nan 0.000 0.514 254 F N 1.827 121.535 119.950 -0.404 0.000 2.615 254 F HA 0.331 4.852 4.527 -0.010 0.000 0.297 254 F C 0.898 176.576 175.800 -0.202 0.000 1.124 254 F CA -0.557 57.204 58.000 -0.398 0.000 1.451 254 F CB -0.357 38.116 39.000 -0.879 0.000 1.103 254 F HN -0.018 nan 8.300 nan 0.000 0.569 255 V N 1.730 121.585 119.914 -0.098 0.000 2.485 255 V HA -0.027 4.088 4.120 -0.009 0.000 0.287 255 V C 0.715 176.754 176.094 -0.093 0.000 1.022 255 V CA -0.007 62.219 62.300 -0.123 0.000 1.067 255 V CB -0.225 31.386 31.823 -0.353 0.000 0.967 255 V HN 0.520 nan 8.190 nan 0.000 0.479 256 N N 3.233 121.968 118.700 0.058 0.000 2.725 256 N HA -0.209 4.525 4.740 -0.009 0.000 0.249 256 N C -0.149 175.398 175.510 0.062 0.000 1.103 256 N CA 1.055 54.188 53.050 0.139 0.000 0.707 256 N CB -0.963 37.517 38.487 -0.011 0.000 1.043 256 N HN 0.823 nan 8.380 nan 0.000 0.553 257 N N 0.397 119.137 118.700 0.066 0.000 2.725 257 N HA 0.176 4.911 4.740 -0.009 0.000 0.248 257 N C 0.520 175.958 175.510 -0.121 0.000 1.402 257 N CA -0.280 52.723 53.050 -0.078 0.000 0.766 257 N CB 0.575 38.998 38.487 -0.106 0.000 1.223 257 N HN 0.411 nan 8.380 nan 0.000 0.515 258 Q N 0.607 120.102 119.800 -0.508 0.000 2.124 258 Q HA -0.138 4.197 4.340 -0.009 0.000 0.202 258 Q C 1.406 177.275 176.000 -0.220 0.000 0.977 258 Q CA 2.121 57.516 55.803 -0.679 0.000 0.850 258 Q CB 0.207 28.141 28.738 -1.340 0.000 0.901 258 Q HN 0.578 nan 8.270 nan 0.000 0.429 259 S N 0.115 115.710 115.700 -0.176 0.000 2.368 259 S HA -0.206 4.259 4.470 -0.009 0.000 0.225 259 S C 1.942 176.544 174.600 0.005 0.000 1.030 259 S CA 1.350 59.507 58.200 -0.071 0.000 0.999 259 S CB -0.338 62.816 63.200 -0.077 0.000 0.844 259 S HN 0.389 nan 8.310 nan 0.000 0.459 260 K N 0.452 120.859 120.400 0.012 0.000 2.057 260 K HA -0.031 4.284 4.320 -0.009 0.000 0.206 260 K C 2.246 179.032 176.600 0.308 0.000 1.050 260 K CA 1.250 57.587 56.287 0.084 0.000 0.935 260 K CB -0.379 32.085 32.500 -0.060 0.000 0.715 260 K HN 0.394 nan 8.250 nan 0.000 0.439 261 L N 1.019 122.457 121.223 0.359 0.000 1.990 261 L HA -0.199 4.136 4.340 -0.009 0.000 0.213 261 L C 2.052 179.086 176.870 0.272 0.000 1.072 261 L CA 1.599 56.599 54.840 0.266 0.000 0.755 261 L CB -0.455 41.707 42.059 0.172 0.000 0.889 261 L HN -0.014 nan 8.230 nan 0.000 0.432 262 V N -0.281 119.780 119.914 0.245 0.000 2.358 262 V HA -0.241 3.874 4.120 -0.009 0.000 0.246 262 V C 2.222 178.428 176.094 0.187 0.000 1.047 262 V CA 1.877 64.320 62.300 0.239 0.000 1.035 262 V CB -0.772 31.133 31.823 0.136 0.000 0.658 262 V HN 0.464 nan 8.190 nan 0.000 0.452 263 D N 0.000 120.486 120.400 0.143 0.000 2.117 263 D HA -0.142 4.493 4.640 -0.009 0.000 0.198 263 D C 1.898 178.297 176.300 0.164 0.000 0.982 263 D CA 1.264 55.336 54.000 0.120 0.000 0.828 263 D CB -0.301 40.540 40.800 0.067 0.000 0.967 263 D HN 0.387 nan 8.370 nan 0.000 0.464 264 D N -0.580 119.942 120.400 0.204 0.000 2.149 264 D HA -0.101 4.534 4.640 -0.009 0.000 0.201 264 D C 1.714 178.176 176.300 0.270 0.000 0.972 264 D CA 0.345 54.481 54.000 0.227 0.000 0.835 264 D CB -0.331 40.646 40.800 0.295 0.000 0.966 264 D HN 0.155 nan 8.370 nan 0.000 0.476 265 F N 1.374 121.405 119.950 0.135 0.000 2.259 265 F HA -0.069 4.456 4.527 -0.005 0.000 0.298 265 F C 2.361 178.220 175.800 0.097 0.000 1.088 265 F CA 1.064 59.129 58.000 0.109 0.000 1.358 265 F CB -0.077 39.012 39.000 0.148 0.000 1.040 265 F HN -0.120 nan 8.300 nan 0.000 0.505 266 Q N -0.566 119.295 119.800 0.101 0.000 2.096 266 Q HA -0.278 4.057 4.340 -0.009 0.000 0.204 266 Q C 2.295 178.318 176.000 0.038 0.000 0.982 266 Q CA 2.177 57.992 55.803 0.020 0.000 0.850 266 Q CB -0.563 28.220 28.738 0.074 0.000 0.901 266 Q HN 0.500 nan 8.270 nan 0.000 0.422 267 F N 0.386 120.314 119.950 -0.038 0.000 2.075 267 F HA -0.210 4.310 4.527 -0.012 0.000 0.297 267 F C 1.938 177.687 175.800 -0.084 0.000 1.113 267 F CA 1.257 59.237 58.000 -0.033 0.000 1.218 267 F CB -0.286 38.713 39.000 -0.001 0.000 0.984 267 F HN 0.153 nan 8.300 nan 0.000 0.472 268 I N -0.372 120.174 120.570 -0.040 0.000 2.439 268 I HA -0.193 3.972 4.170 -0.009 0.000 0.251 268 I C 2.105 177.987 176.117 -0.393 0.000 1.139 268 I CA 1.108 62.263 61.300 -0.241 0.000 1.438 268 I CB -0.871 37.056 38.000 -0.121 0.000 1.085 268 I HN 0.283 nan 8.210 nan 0.000 0.427 269 F N 0.068 119.630 119.950 -0.647 0.000 2.146 269 F HA -0.211 4.311 4.527 -0.007 0.000 0.298 269 F C 2.179 177.783 175.800 -0.326 0.000 1.096 269 F CA 1.566 59.217 58.000 -0.581 0.000 1.275 269 F CB -0.387 38.168 39.000 -0.742 0.000 1.008 269 F HN 0.118 nan 8.300 nan 0.000 0.480 270 L N 1.018 122.145 121.223 -0.159 0.000 2.046 270 L HA -0.064 4.271 4.340 -0.009 0.000 0.208 270 L C 2.448 179.114 176.870 -0.340 0.000 1.077 270 L CA 2.105 56.820 54.840 -0.208 0.000 0.747 270 L CB -1.467 40.491 42.059 -0.169 0.000 0.896 270 L HN 0.178 nan 8.230 nan 0.000 0.432 271 A N -0.527 122.058 122.820 -0.392 0.000 1.908 271 A HA -0.193 4.121 4.320 -0.009 0.000 0.218 271 A C 2.282 179.794 177.584 -0.119 0.000 1.181 271 A CA 2.075 53.953 52.037 -0.265 0.000 0.627 271 A CB -0.935 17.938 19.000 -0.212 0.000 0.818 271 A HN 0.516 nan 8.150 nan 0.000 0.445 272 L N -0.119 120.989 121.223 -0.192 0.000 2.083 272 L HA -0.161 4.174 4.340 -0.009 0.000 0.209 272 L C 2.913 179.672 176.870 -0.184 0.000 1.083 272 L CA 1.787 56.555 54.840 -0.121 0.000 0.752 272 L CB -0.813 41.123 42.059 -0.205 0.000 0.899 272 L HN 0.659 nan 8.230 nan 0.000 0.433 273 T N -3.732 110.623 114.554 -0.332 0.000 3.051 273 T HA -0.164 4.181 4.350 -0.009 0.000 0.269 273 T C 1.500 176.104 174.700 -0.161 0.000 1.127 273 T CA 0.817 62.764 62.100 -0.254 0.000 1.107 273 T CB -0.086 68.613 68.868 -0.281 0.000 0.898 273 T HN 0.421 nan 8.240 nan 0.000 0.517 274 Q N 0.090 119.786 119.800 -0.174 0.000 2.282 274 Q HA 0.384 4.719 4.340 -0.009 0.000 0.206 274 Q C -0.018 175.916 176.000 -0.110 0.000 0.878 274 Q CA -0.310 55.397 55.803 -0.162 0.000 0.944 274 Q CB 0.304 28.897 28.738 -0.241 0.000 1.100 274 Q HN 0.525 nan 8.270 nan 0.000 0.509 275 L N 0.495 121.672 121.223 -0.077 0.000 2.499 275 L HA 0.069 4.404 4.340 -0.009 0.000 0.273 275 L C 1.223 178.061 176.870 -0.053 0.000 1.195 275 L CA 0.825 55.629 54.840 -0.061 0.000 0.882 275 L CB 0.256 42.298 42.059 -0.028 0.000 1.133 275 L HN 0.445 nan 8.230 nan 0.000 0.483 276 G N 1.460 110.225 108.800 -0.059 0.000 2.176 276 G HA2 -0.192 3.763 3.960 -0.009 0.000 0.253 276 G HA3 -0.192 3.763 3.960 -0.009 0.000 0.253 276 G C 0.171 175.054 174.900 -0.029 0.000 0.979 276 G CA -0.303 44.774 45.100 -0.038 0.000 0.641 276 G HN 0.516 nan 8.290 nan 0.000 0.530 277 Q N 0.042 119.814 119.800 -0.047 0.000 2.359 277 Q HA 0.566 4.901 4.340 -0.009 0.000 0.275 277 Q C -1.241 174.723 176.000 -0.060 0.000 1.082 277 Q CA -0.766 55.010 55.803 -0.044 0.000 0.849 277 Q CB 1.709 30.413 28.738 -0.055 0.000 1.377 277 Q HN 0.257 nan 8.270 nan 0.000 0.452 278 D N 0.901 121.272 120.400 -0.048 0.000 2.373 278 D HA 0.279 4.914 4.640 -0.009 0.000 0.227 278 D C -1.877 174.382 176.300 -0.068 0.000 1.091 278 D CA -2.060 51.908 54.000 -0.052 0.000 0.840 278 D CB 1.427 42.210 40.800 -0.029 0.000 1.060 278 D HN 0.014 nan 8.370 nan 0.000 0.502 279 P HA -0.085 nan 4.420 nan 0.000 0.218 279 P C 0.806 178.063 177.300 -0.071 0.000 1.148 279 P CA 0.712 63.722 63.100 -0.150 0.000 0.822 279 P CB 0.300 31.880 31.700 -0.200 0.000 0.784 280 N N -0.605 118.071 118.700 -0.039 0.000 2.453 280 N HA -0.045 4.690 4.740 -0.009 0.000 0.183 280 N C 1.343 176.859 175.510 0.010 0.000 1.041 280 N CA 1.029 54.076 53.050 -0.004 0.000 0.900 280 N CB -0.406 38.077 38.487 -0.007 0.000 0.961 280 N HN 0.124 nan 8.380 nan 0.000 0.443 281 A N -0.113 122.709 122.820 0.003 0.000 2.308 281 A HA 0.264 4.579 4.320 -0.009 0.000 0.217 281 A C 0.900 178.498 177.584 0.024 0.000 1.216 281 A CA -0.098 51.946 52.037 0.012 0.000 0.864 281 A CB 0.080 19.084 19.000 0.005 0.000 0.902 281 A HN 0.088 nan 8.150 nan 0.000 0.499 282 M N -0.387 119.240 119.600 0.044 0.000 2.471 282 M HA 0.333 4.808 4.480 -0.009 0.000 0.309 282 M C -0.457 175.910 176.300 0.112 0.000 1.186 282 M CA -0.094 55.254 55.300 0.080 0.000 1.008 282 M CB 1.548 34.212 32.600 0.107 0.000 1.551 282 M HN 0.000 nan 8.290 nan 0.000 0.477 283 T N 0.289 114.856 114.554 0.021 0.000 2.829 283 T HA 0.196 4.541 4.350 -0.009 0.000 0.282 283 T C -0.824 173.660 174.700 -0.361 0.000 0.990 283 T CA -0.561 61.479 62.100 -0.100 0.000 1.028 283 T CB 0.871 69.671 68.868 -0.114 0.000 0.951 283 T HN 0.459 nan 8.240 nan 0.000 0.460 284 D N 1.600 121.683 120.400 -0.528 0.000 2.316 284 D HA 0.204 4.839 4.640 -0.009 0.000 0.245 284 D C -0.278 175.647 176.300 -0.624 0.000 1.171 284 D CA -0.663 52.684 54.000 -1.088 0.000 0.856 284 D CB 0.405 40.658 40.800 -0.913 0.000 1.090 284 D HN 0.490 nan 8.370 nan 0.000 0.476 285 c N 3.112 121.322 118.600 -0.650 0.000 2.660 285 c HA 0.193 4.757 4.570 -0.009 0.000 0.265 285 c C 1.902 175.904 174.090 -0.147 0.000 1.573 285 c CA -0.420 55.709 56.329 -0.335 0.000 1.751 285 c CB -1.177 41.122 42.510 -0.352 0.000 3.033 285 c HN 0.584 nan 8.230 nan 0.000 0.511 286 S N 1.122 116.690 115.700 -0.220 0.000 2.447 286 S HA -0.132 4.333 4.470 -0.009 0.000 0.233 286 S C 1.384 175.980 174.600 -0.006 0.000 1.006 286 S CA 1.161 59.330 58.200 -0.052 0.000 0.957 286 S CB -0.166 62.993 63.200 -0.068 0.000 0.773 286 S HN 0.662 nan 8.310 nan 0.000 0.507 287 D N 1.132 121.522 120.400 -0.017 0.000 2.350 287 D HA -0.001 4.633 4.640 -0.009 0.000 0.216 287 D C 1.612 177.959 176.300 0.079 0.000 0.968 287 D CA 0.419 54.446 54.000 0.044 0.000 0.894 287 D CB -0.018 40.822 40.800 0.067 0.000 0.909 287 D HN 0.254 nan 8.370 nan 0.000 0.520 288 V N 1.081 120.981 119.914 -0.023 0.000 2.871 288 V HA -0.087 4.027 4.120 -0.009 0.000 0.256 288 V C 1.190 177.270 176.094 -0.024 0.000 1.082 288 V CA 0.436 62.606 62.300 -0.217 0.000 1.105 288 V CB 0.064 31.668 31.823 -0.366 0.000 0.713 288 V HN 0.103 nan 8.190 nan 0.000 0.473 289 I N 1.659 122.230 120.570 0.002 0.000 2.588 289 I HA 0.235 4.400 4.170 -0.009 0.000 0.283 289 I C -2.072 174.036 176.117 -0.014 0.000 1.119 289 I CA -2.667 58.600 61.300 -0.056 0.000 1.419 289 I CB -0.022 37.926 38.000 -0.086 0.000 1.394 289 I HN 0.097 nan 8.210 nan 0.000 0.562 290 P HA 0.044 nan 4.420 nan 0.000 0.269 290 P C -0.297 176.988 177.300 -0.024 0.000 1.215 290 P CA -0.357 62.743 63.100 -0.001 0.000 0.780 290 P CB 0.449 32.138 31.700 -0.018 0.000 0.898 291 Q N 1.583 121.382 119.800 -0.002 0.000 2.311 291 Q HA 0.123 4.458 4.340 -0.009 0.000 0.272 291 Q C -0.469 175.512 176.000 -0.031 0.000 1.012 291 Q CA 0.069 55.865 55.803 -0.012 0.000 0.891 291 Q CB 0.243 28.983 28.738 0.003 0.000 1.201 291 Q HN 0.401 nan 8.270 nan 0.000 0.391 292 S N 3.144 118.817 115.700 -0.045 0.000 2.593 292 S HA 0.193 4.658 4.470 -0.009 0.000 0.269 292 S C -0.386 174.197 174.600 -0.028 0.000 1.334 292 S CA -0.375 57.792 58.200 -0.056 0.000 1.015 292 S CB 0.762 63.917 63.200 -0.076 0.000 0.912 292 S HN 0.484 nan 8.310 nan 0.000 0.541 293 K N 2.269 122.656 120.400 -0.022 0.000 2.123 293 K HA 0.449 4.764 4.320 -0.009 0.000 0.259 293 K C -2.410 174.199 176.600 0.016 0.000 0.960 293 K CA -1.976 54.310 56.287 -0.002 0.000 0.872 293 K CB 0.769 33.267 32.500 -0.003 0.000 1.079 293 K HN 0.375 nan 8.250 nan 0.000 0.440 294 P HA 0.163 nan 4.420 nan 0.000 0.276 294 P C -0.395 176.939 177.300 0.058 0.000 1.252 294 P CA -0.297 62.828 63.100 0.042 0.000 0.802 294 P CB 0.610 32.330 31.700 0.033 0.000 1.035 295 I N 2.704 123.327 120.570 0.088 0.000 2.471 295 I HA 0.129 4.294 4.170 -0.009 0.000 0.286 295 I C -1.331 174.830 176.117 0.074 0.000 1.079 295 I CA -1.545 59.813 61.300 0.098 0.000 1.398 295 I CB 0.223 38.316 38.000 0.154 0.000 1.403 295 I HN 0.282 nan 8.210 nan 0.000 0.530 296 P HA 0.502 nan 4.420 nan 0.000 0.278 296 P C 0.010 177.332 177.300 0.038 0.000 1.258 296 P CA 0.106 63.230 63.100 0.040 0.000 0.811 296 P CB 1.262 32.980 31.700 0.029 0.000 1.063 297 G N 1.378 110.194 108.800 0.027 0.000 2.610 297 G HA2 -0.114 3.840 3.960 -0.009 0.000 0.304 297 G HA3 -0.114 3.840 3.960 -0.009 0.000 0.304 297 G C -0.326 174.588 174.900 0.024 0.000 1.309 297 G CA -0.011 45.099 45.100 0.018 0.000 0.906 297 G HN 0.877 nan 8.290 nan 0.000 0.521 298 N N -0.791 117.917 118.700 0.013 0.000 2.377 298 N HA 0.275 5.010 4.740 -0.009 0.000 0.259 298 N C 0.213 175.732 175.510 0.015 0.000 1.332 298 N CA -0.257 52.804 53.050 0.020 0.000 0.877 298 N CB 0.036 38.530 38.487 0.012 0.000 1.299 298 N HN 0.664 nan 8.380 nan 0.000 0.501 299 L N 0.802 122.029 121.223 0.006 0.000 2.439 299 L HA 0.462 4.797 4.340 -0.009 0.000 0.261 299 L C -1.586 175.324 176.870 0.067 0.000 1.153 299 L CA -1.635 53.196 54.840 -0.015 0.000 0.808 299 L CB 0.183 42.175 42.059 -0.112 0.000 1.126 299 L HN -0.023 nan 8.230 nan 0.000 0.460 300 P HA -0.032 nan 4.420 nan 0.000 0.269 300 P C 0.310 177.764 177.300 0.257 0.000 1.215 300 P CA -0.241 62.959 63.100 0.166 0.000 0.780 300 P CB 0.426 32.219 31.700 0.156 0.000 0.898 301 F N 1.132 121.141 119.950 0.098 0.000 2.095 301 F HA -0.126 4.396 4.527 -0.009 0.000 0.298 301 F C 0.583 176.410 175.800 0.044 0.000 1.104 301 F CA 1.552 59.596 58.000 0.073 0.000 1.232 301 F CB -0.038 38.972 39.000 0.016 0.000 0.987 301 F HN 0.153 nan 8.300 nan 0.000 0.475 302 S N -0.343 115.279 115.700 -0.131 0.000 2.536 302 S HA 0.622 5.086 4.470 -0.009 0.000 0.298 302 S C -1.138 173.366 174.600 -0.161 0.000 1.083 302 S CA -0.338 57.629 58.200 -0.388 0.000 0.995 302 S CB 1.940 64.960 63.200 -0.300 0.000 1.058 302 S HN 0.234 nan 8.310 nan 0.000 0.488 303 F N -0.922 118.910 119.950 -0.197 0.000 2.713 303 F HA 0.732 5.254 4.527 -0.008 0.000 0.311 303 F C -1.742 173.950 175.800 -0.180 0.000 1.141 303 F CA -1.711 56.181 58.000 -0.179 0.000 0.939 303 F CB 0.397 39.355 39.000 -0.069 0.000 1.325 303 F HN 0.325 nan 8.300 nan 0.000 0.453 304 F N 1.969 122.089 119.950 0.283 0.000 2.396 304 F HA 0.600 5.122 4.527 -0.008 0.000 0.343 304 F C -2.146 173.846 175.800 0.321 0.000 1.104 304 F CA -2.568 55.552 58.000 0.200 0.000 1.161 304 F CB 0.514 39.590 39.000 0.128 0.000 1.146 304 F HN 0.150 nan 8.300 nan 0.000 0.522 305 P HA 0.128 nan 4.420 nan 0.000 0.269 305 P C -0.803 176.626 177.300 0.215 0.000 1.215 305 P CA -0.422 62.878 63.100 0.333 0.000 0.780 305 P CB 0.415 32.251 31.700 0.227 0.000 0.898 306 A N 2.058 124.958 122.820 0.133 0.000 2.561 306 A HA 0.371 4.686 4.320 -0.009 0.000 0.234 306 A C 1.554 179.172 177.584 0.057 0.000 1.055 306 A CA 0.947 53.031 52.037 0.078 0.000 0.756 306 A CB -1.541 17.483 19.000 0.040 0.000 0.986 306 A HN 0.904 nan 8.150 nan 0.000 0.505 307 G N 1.012 109.832 108.800 0.033 0.000 2.176 307 G HA2 -0.180 3.775 3.960 -0.009 0.000 0.253 307 G HA3 -0.180 3.775 3.960 -0.009 0.000 0.253 307 G C 0.146 175.029 174.900 -0.028 0.000 0.979 307 G CA 0.637 45.739 45.100 0.003 0.000 0.641 307 G HN 0.790 nan 8.290 nan 0.000 0.530 308 K N 0.870 121.253 120.400 -0.028 0.000 2.316 308 K HA 0.781 5.096 4.320 -0.009 0.000 0.251 308 K C 0.324 176.728 176.600 -0.326 0.000 0.934 308 K CA 0.219 56.416 56.287 -0.149 0.000 0.802 308 K CB 2.066 34.510 32.500 -0.093 0.000 1.171 308 K HN 0.547 nan 8.250 nan 0.000 0.426 309 T N -2.573 111.652 114.554 -0.548 0.000 2.669 309 T HA 0.319 4.664 4.350 -0.009 0.000 0.283 309 T C 1.111 175.192 174.700 -1.031 0.000 1.019 309 T CA -0.723 60.939 62.100 -0.730 0.000 1.039 309 T CB 0.494 69.194 68.868 -0.281 0.000 1.374 309 T HN 0.278 nan 8.240 nan 0.000 0.523 310 I N 1.034 121.239 120.570 -0.608 0.000 2.423 310 I HA -0.005 4.159 4.170 -0.009 0.000 0.254 310 I C 2.183 178.151 176.117 -0.248 0.000 1.151 310 I CA 1.554 62.679 61.300 -0.291 0.000 1.421 310 I CB -0.526 37.503 38.000 0.048 0.000 1.079 310 I HN 0.642 nan 8.210 nan 0.000 0.431 311 K N 0.061 120.328 120.400 -0.221 0.000 2.362 311 K HA -0.113 4.202 4.320 -0.009 0.000 0.200 311 K C 1.100 177.591 176.600 -0.181 0.000 1.046 311 K CA 1.174 57.366 56.287 -0.158 0.000 0.952 311 K CB -0.158 32.270 32.500 -0.120 0.000 0.753 311 K HN 0.445 nan 8.250 nan 0.000 0.466 312 D N 0.450 120.694 120.400 -0.260 0.000 2.349 312 D HA -0.009 4.626 4.640 -0.009 0.000 0.215 312 D C 0.149 176.310 176.300 -0.231 0.000 1.016 312 D CA 0.312 54.177 54.000 -0.225 0.000 0.870 312 D CB 0.432 41.084 40.800 -0.246 0.000 0.917 312 D HN -0.109 nan 8.370 nan 0.000 0.524 313 V N 1.744 121.484 119.914 -0.289 0.000 2.583 313 V HA 0.029 4.144 4.120 -0.009 0.000 0.287 313 V C 0.585 176.559 176.094 -0.200 0.000 1.051 313 V CA -0.136 61.973 62.300 -0.319 0.000 1.010 313 V CB 1.388 32.873 31.823 -0.562 0.000 0.988 313 V HN -0.056 nan 8.190 nan 0.000 0.478 314 E N 3.368 123.473 120.200 -0.159 0.000 1.986 314 E HA 0.209 4.553 4.350 -0.009 0.000 0.264 314 E C -0.304 176.248 176.600 -0.080 0.000 1.023 314 E CA -0.445 55.895 56.400 -0.102 0.000 0.834 314 E CB 0.879 30.526 29.700 -0.089 0.000 1.111 314 E HN 0.591 nan 8.360 nan 0.000 0.417 315 Q N 2.011 121.782 119.800 -0.048 0.000 2.255 315 Q HA 0.044 4.379 4.340 -0.009 0.000 0.280 315 Q C -0.042 175.961 176.000 0.005 0.000 1.068 315 Q CA 0.369 56.180 55.803 0.014 0.000 0.911 315 Q CB 0.965 29.723 28.738 0.034 0.000 1.157 315 Q HN 0.599 nan 8.270 nan 0.000 0.380 316 A N 3.554 126.387 122.820 0.021 0.000 2.390 316 A HA 0.161 4.475 4.320 -0.009 0.000 0.225 316 A C 0.070 177.662 177.584 0.014 0.000 1.232 316 A CA 0.004 52.036 52.037 -0.009 0.000 0.964 316 A CB 0.114 19.078 19.000 -0.060 0.000 1.064 316 A HN 0.736 nan 8.150 nan 0.000 0.525 317 c N 1.257 119.886 118.600 0.047 0.000 2.394 317 c HA 0.643 5.208 4.570 -0.009 0.000 0.362 317 c C 1.615 175.722 174.090 0.028 0.000 1.268 317 c CA 0.069 56.421 56.329 0.039 0.000 1.828 317 c CB -0.058 42.482 42.510 0.050 0.000 2.442 317 c HN 0.580 nan 8.230 nan 0.000 0.549 318 A N 3.940 126.768 122.820 0.014 0.000 2.251 318 A HA 0.092 4.407 4.320 -0.009 0.000 0.209 318 A C 1.777 179.365 177.584 0.007 0.000 1.187 318 A CA 0.910 52.953 52.037 0.010 0.000 0.823 318 A CB -0.223 18.780 19.000 0.004 0.000 0.846 318 A HN 0.985 nan 8.150 nan 0.000 0.486 319 E N -1.706 118.496 120.200 0.003 0.000 2.514 319 E HA 0.108 4.453 4.350 -0.009 0.000 0.215 319 E C -0.628 175.968 176.600 -0.007 0.000 0.946 319 E CA 0.276 56.673 56.400 -0.004 0.000 1.038 319 E CB 0.446 30.139 29.700 -0.012 0.000 1.069 319 E HN 0.181 nan 8.360 nan 0.000 0.503 320 T N 3.676 118.228 114.554 -0.004 0.000 3.011 320 T HA 0.349 4.694 4.350 -0.009 0.000 0.303 320 T C -2.870 171.840 174.700 0.017 0.000 0.997 320 T CA -1.372 60.722 62.100 -0.010 0.000 1.007 320 T CB 2.216 71.060 68.868 -0.041 0.000 1.017 320 T HN -0.011 nan 8.240 nan 0.000 0.443 321 P HA 0.269 nan 4.420 nan 0.000 0.274 321 P C -0.347 177.022 177.300 0.115 0.000 1.231 321 P CA -0.674 62.474 63.100 0.081 0.000 0.790 321 P CB 0.530 32.273 31.700 0.070 0.000 0.951 322 F N 3.610 123.583 119.950 0.038 0.000 2.578 322 F HA 0.168 4.690 4.527 -0.008 0.000 0.381 322 F C -1.693 174.140 175.800 0.055 0.000 1.069 322 F CA -1.491 56.542 58.000 0.055 0.000 1.231 322 F CB -0.466 38.590 39.000 0.094 0.000 1.086 322 F HN 0.240 nan 8.300 nan 0.000 0.564 323 P HA 0.001 nan 4.420 nan 0.000 0.266 323 P C -0.867 176.490 177.300 0.095 0.000 1.193 323 P CA -0.021 63.007 63.100 -0.121 0.000 0.770 323 P CB 0.179 31.704 31.700 -0.291 0.000 0.836 324 T N 1.455 116.069 114.554 0.100 0.000 2.727 324 T HA 0.469 4.814 4.350 -0.009 0.000 0.295 324 T C 0.188 174.944 174.700 0.094 0.000 0.915 324 T CA -0.620 61.585 62.100 0.174 0.000 1.066 324 T CB -0.290 68.659 68.868 0.136 0.000 0.891 324 T HN 0.126 nan 8.240 nan 0.000 0.516 325 L N 2.302 123.571 121.223 0.076 0.000 2.332 325 L HA 0.577 4.912 4.340 -0.009 0.000 0.269 325 L C 1.098 178.027 176.870 0.097 0.000 1.016 325 L CA -1.210 53.571 54.840 -0.099 0.000 0.809 325 L CB 1.687 43.379 42.059 -0.612 0.000 1.280 325 L HN 0.611 nan 8.230 nan 0.000 0.447 326 T N -0.214 114.392 114.554 0.088 0.000 2.882 326 T HA 0.259 4.604 4.350 -0.009 0.000 0.287 326 T C -0.213 174.635 174.700 0.248 0.000 1.014 326 T CA -0.156 62.039 62.100 0.158 0.000 1.049 326 T CB 0.662 69.593 68.868 0.105 0.000 1.001 326 T HN 0.588 nan 8.240 nan 0.000 0.525 327 T N 4.621 119.324 114.554 0.247 0.000 2.794 327 T HA 0.473 4.818 4.350 -0.009 0.000 0.280 327 T C 0.067 174.849 174.700 0.136 0.000 0.987 327 T CA -0.539 61.721 62.100 0.267 0.000 0.993 327 T CB 0.617 69.616 68.868 0.219 0.000 0.939 327 T HN 0.469 nan 8.240 nan 0.000 0.449 328 L N 5.452 126.738 121.223 0.105 0.000 2.483 328 L HA 0.265 4.600 4.340 -0.009 0.000 0.275 328 L C -1.482 175.396 176.870 0.013 0.000 1.220 328 L CA -1.583 53.250 54.840 -0.012 0.000 0.833 328 L CB 0.019 42.018 42.059 -0.100 0.000 1.102 328 L HN 0.388 nan 8.230 nan 0.000 0.490 329 P HA 0.297 nan 4.420 nan 0.000 0.276 329 P C 0.067 177.366 177.300 -0.002 0.000 1.252 329 P CA 0.192 63.291 63.100 -0.001 0.000 0.802 329 P CB 1.156 32.850 31.700 -0.010 0.000 1.035 330 G N 0.877 109.678 108.800 0.002 0.000 2.725 330 G HA2 -0.094 3.861 3.960 -0.009 0.000 0.220 330 G HA3 -0.094 3.861 3.960 -0.009 0.000 0.220 330 G C -2.687 172.216 174.900 0.005 0.000 1.357 330 G CA -0.556 44.545 45.100 0.001 0.000 0.866 330 G HN 0.692 nan 8.290 nan 0.000 0.548 331 P HA 0.319 nan 4.420 nan 0.000 0.274 331 P C -0.035 177.270 177.300 0.009 0.000 1.231 331 P CA -0.228 62.874 63.100 0.004 0.000 0.790 331 P CB 0.782 32.483 31.700 0.002 0.000 0.951 332 E N 0.243 120.449 120.200 0.009 0.000 2.415 332 E HA 0.117 4.462 4.350 -0.009 0.000 0.263 332 E C -0.439 176.170 176.600 0.014 0.000 0.995 332 E CA 0.369 56.779 56.400 0.015 0.000 0.915 332 E CB 0.389 30.094 29.700 0.009 0.000 0.951 332 E HN 0.372 nan 8.360 nan 0.000 0.449 333 T N 2.130 116.697 114.554 0.021 0.000 2.906 333 T HA 0.362 4.707 4.350 -0.009 0.000 0.295 333 T C -0.745 173.968 174.700 0.021 0.000 1.075 333 T CA -0.659 61.451 62.100 0.017 0.000 1.005 333 T CB 1.398 70.275 68.868 0.013 0.000 1.136 333 T HN 0.363 nan 8.240 nan 0.000 0.498 334 S N 1.359 117.069 115.700 0.017 0.000 2.601 334 S HA 0.435 4.900 4.470 -0.009 0.000 0.271 334 S C -0.135 174.478 174.600 0.021 0.000 1.305 334 S CA -0.721 57.489 58.200 0.018 0.000 1.022 334 S CB 1.032 64.239 63.200 0.012 0.000 0.940 334 S HN 0.604 nan 8.310 nan 0.000 0.525 335 V N 3.646 123.573 119.914 0.022 0.000 2.488 335 V HA 0.131 4.246 4.120 -0.009 0.000 0.277 335 V C 0.562 176.664 176.094 0.015 0.000 1.046 335 V CA -0.422 61.892 62.300 0.024 0.000 0.986 335 V CB 0.688 32.526 31.823 0.025 0.000 0.989 335 V HN 0.727 nan 8.190 nan 0.000 0.475 336 Q N 4.179 123.989 119.800 0.015 0.000 2.352 336 Q HA 0.203 4.537 4.340 -0.009 0.000 0.260 336 Q C 0.449 176.454 176.000 0.007 0.000 0.976 336 Q CA -0.173 55.636 55.803 0.010 0.000 0.881 336 Q CB 1.142 29.887 28.738 0.011 0.000 1.235 336 Q HN 0.816 nan 8.270 nan 0.000 0.419 337 R N 1.661 122.163 120.500 0.002 0.000 2.615 337 R HA 0.366 4.701 4.340 -0.009 0.000 0.270 337 R C -0.500 175.804 176.300 0.006 0.000 1.081 337 R CA -0.257 55.842 56.100 -0.002 0.000 1.154 337 R CB 0.395 30.691 30.300 -0.007 0.000 1.063 337 R HN 0.501 nan 8.270 nan 0.000 0.519 338 I N 3.136 123.712 120.570 0.011 0.000 2.388 338 I HA 0.278 4.443 4.170 -0.009 0.000 0.281 338 I C -2.134 173.991 176.117 0.014 0.000 1.046 338 I CA -2.718 58.596 61.300 0.023 0.000 1.187 338 I CB 1.730 39.771 38.000 0.069 0.000 1.351 338 I HN 0.473 nan 8.210 nan 0.000 0.472 339 P HA 0.165 nan 4.420 nan 0.000 0.267 339 P C -2.357 174.948 177.300 0.007 0.000 1.205 339 P CA -0.841 62.260 63.100 0.002 0.000 0.765 339 P CB -0.091 31.607 31.700 -0.004 0.000 0.828 340 P HA 0.426 nan 4.420 nan 0.000 0.280 340 P C -2.647 174.671 177.300 0.030 0.000 1.272 340 P CA -2.058 61.059 63.100 0.029 0.000 0.819 340 P CB -0.494 31.225 31.700 0.032 0.000 1.122 341 P HA 0.322 nan 4.420 nan 0.000 0.274 341 P C -2.434 174.891 177.300 0.042 0.000 1.246 341 P CA -1.542 61.590 63.100 0.053 0.000 0.795 341 P CB -1.488 30.261 31.700 0.082 0.000 1.006 342 P HA 0.061 nan 4.420 nan 0.000 0.261 342 P C 0.909 178.227 177.300 0.029 0.000 1.173 342 P CA 1.574 64.691 63.100 0.029 0.000 0.760 342 P CB -0.167 31.549 31.700 0.027 0.000 0.783 343 G N 1.209 110.024 108.800 0.024 0.000 2.157 343 G HA2 -0.097 3.858 3.960 -0.009 0.000 0.248 343 G HA3 -0.097 3.858 3.960 -0.009 0.000 0.248 343 G C 0.460 175.375 174.900 0.024 0.000 0.979 343 G CA -0.020 45.093 45.100 0.023 0.000 0.650 343 G HN 0.837 nan 8.290 nan 0.000 0.529 344 A N 0.000 122.835 122.820 0.025 0.000 2.254 344 A HA 0.000 4.315 4.320 -0.009 0.000 0.244 344 A CA 0.000 52.051 52.037 0.024 0.000 0.836 344 A CB 0.000 19.017 19.000 0.029 0.000 0.831 344 A HN 0.000 nan 8.150 nan 0.000 0.486