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 3i77_1_A DATA FIRST_RESID 16 DATA SEQUENCE VVGGTRAAQG EFPFMVRLIN EENEGFcGGA LYAQDIVLTA AHcVNNTSIT DATA SEQUENCE ATGGVVDLXQ SSXSAVKVRS TKVLQAPGFT KETYGKDWAL IKLAQPINXX DATA SEQUENCE XXQPTLKIAT XXTTAYNQGT FTVAGWGANR EXGGSQQRYL LKANVPFVSD DATA SEQUENCE AAcRSSSSFI LANEMIcAGT GGVDTcQGDS GGPMFRKDAD EWIQVGIVSW DATA SEQUENCE GYXGcARGYP GVYTEVSTFA SAIASAARTL 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 16 V HA 0.000 nan 4.120 nan 0.000 0.244 16 V C 0.000 176.114 176.094 0.033 0.000 1.182 16 V CA 0.000 62.321 62.300 0.035 0.000 1.235 16 V CB 0.000 31.830 31.823 0.011 0.000 1.184 17 V N 2.935 122.871 119.914 0.035 0.000 2.472 17 V HA 0.777 4.896 4.120 -0.001 0.000 0.290 17 V C 1.236 177.347 176.094 0.029 0.000 1.037 17 V CA 0.768 63.087 62.300 0.031 0.000 0.908 17 V CB 1.305 33.147 31.823 0.031 0.000 0.985 17 V HN 1.662 nan 8.190 nan 0.000 0.454 18 G N 3.263 112.078 108.800 0.025 0.000 2.160 18 G HA2 -0.130 3.830 3.960 -0.001 0.000 0.251 18 G HA3 -0.130 3.830 3.960 -0.001 0.000 0.251 18 G C 0.409 175.322 174.900 0.021 0.000 1.008 18 G CA 0.234 45.347 45.100 0.023 0.000 0.724 18 G HN 1.336 nan 8.290 nan 0.000 0.514 19 G N -1.443 107.369 108.800 0.021 0.000 2.938 19 G HA2 0.984 4.944 3.960 -0.001 0.000 0.258 19 G HA3 0.984 4.944 3.960 -0.001 0.000 0.258 19 G C 0.038 174.951 174.900 0.021 0.000 1.356 19 G CA 0.640 45.752 45.100 0.019 0.000 1.052 19 G HN 1.444 nan 8.290 nan 0.000 0.550 20 T N -2.815 111.753 114.554 0.024 0.000 2.841 20 T HA 0.569 4.918 4.350 -0.001 0.000 0.296 20 T C -0.388 174.324 174.700 0.020 0.000 1.166 20 T CA -0.915 61.197 62.100 0.020 0.000 1.007 20 T CB 1.665 70.544 68.868 0.019 0.000 1.253 20 T HN 0.490 nan 8.240 nan 0.000 0.511 21 R N 0.761 121.263 120.500 0.004 0.000 2.484 21 R HA 0.487 4.826 4.340 -0.001 0.000 0.293 21 R C 0.562 176.860 176.300 -0.003 0.000 1.023 21 R CA -0.195 55.902 56.100 -0.006 0.000 1.037 21 R CB 0.264 30.530 30.300 -0.057 0.000 0.951 21 R HN 0.845 nan 8.270 nan 0.000 0.418 22 A N 2.655 125.479 122.820 0.007 0.000 2.425 22 A HA 0.447 4.766 4.320 -0.001 0.000 0.249 22 A C 0.191 177.730 177.584 -0.075 0.000 1.084 22 A CA -0.336 51.691 52.037 -0.017 0.000 0.781 22 A CB 0.637 19.665 19.000 0.047 0.000 1.019 22 A HN 0.812 nan 8.150 nan 0.000 0.490 23 A N 1.561 124.298 122.820 -0.139 0.000 2.371 23 A HA 0.494 4.813 4.320 -0.001 0.000 0.257 23 A C 0.492 178.007 177.584 -0.114 0.000 1.089 23 A CA -0.353 51.616 52.037 -0.113 0.000 0.794 23 A CB 0.042 18.973 19.000 -0.115 0.000 1.029 23 A HN 0.982 nan 8.150 nan 0.000 0.488 24 Q N 0.734 120.501 119.800 -0.054 0.000 2.269 24 Q HA 0.347 4.686 4.340 -0.001 0.000 0.300 24 Q C 1.190 177.149 176.000 -0.068 0.000 1.070 24 Q CA 2.014 57.798 55.803 -0.031 0.000 0.957 24 Q CB -0.112 28.628 28.738 0.002 0.000 1.131 24 Q HN 2.006 nan 8.270 nan 0.000 0.377 25 G N 3.309 112.061 108.800 -0.080 0.000 2.199 25 G HA2 -0.387 3.572 3.960 -0.001 0.000 0.254 25 G HA3 -0.387 3.572 3.960 -0.001 0.000 0.254 25 G C 0.803 175.605 174.900 -0.163 0.000 0.982 25 G CA 0.532 45.576 45.100 -0.092 0.000 0.632 25 G HN 0.697 nan 8.290 nan 0.000 0.529 26 E N -0.445 119.581 120.200 -0.289 0.000 2.051 26 E HA 0.090 4.440 4.350 -0.001 0.000 0.192 26 E C 0.494 176.687 176.600 -0.679 0.000 0.991 26 E CA 0.685 56.767 56.400 -0.531 0.000 0.799 26 E CB -0.059 29.148 29.700 -0.822 0.000 0.748 26 E HN 0.574 nan 8.360 nan 0.000 0.449 27 F N 0.206 119.933 119.950 -0.371 0.000 2.531 27 F HA 0.296 4.823 4.527 -0.000 0.000 0.333 27 F C -1.926 173.228 175.800 -1.076 0.000 1.292 27 F CA -1.802 55.605 58.000 -0.989 0.000 1.184 27 F CB 1.738 40.181 39.000 -0.928 0.000 1.426 27 F HN 0.025 nan 8.300 nan 0.000 0.559 28 P HA -0.097 nan 4.420 nan 0.000 0.241 28 P C 1.115 178.296 177.300 -0.198 0.000 1.191 28 P CA 0.659 63.602 63.100 -0.262 0.000 0.771 28 P CB -0.278 31.369 31.700 -0.088 0.000 0.929 29 F N -2.717 117.238 119.950 0.008 0.000 2.748 29 F HA 0.262 4.789 4.527 -0.001 0.000 0.299 29 F C 0.964 176.774 175.800 0.017 0.000 1.154 29 F CA -0.537 57.457 58.000 -0.011 0.000 1.446 29 F CB -1.302 37.651 39.000 -0.078 0.000 1.112 29 F HN -0.273 nan 8.300 nan 0.000 0.584 30 M N 2.894 122.447 119.600 -0.079 0.000 2.228 30 M HA 0.325 4.804 4.480 -0.001 0.000 0.351 30 M C -0.144 176.325 176.300 0.282 0.000 1.233 30 M CA -0.472 54.914 55.300 0.143 0.000 1.129 30 M CB 1.082 33.690 32.600 0.012 0.000 1.604 30 M HN 0.097 nan 8.290 nan 0.000 0.457 31 V N 2.007 122.113 119.914 0.320 0.000 2.823 31 V HA 0.789 4.909 4.120 -0.001 0.000 0.312 31 V C -0.625 175.609 176.094 0.232 0.000 1.072 31 V CA -1.222 61.218 62.300 0.233 0.000 0.937 31 V CB 2.157 34.048 31.823 0.113 0.000 1.013 31 V HN 0.855 nan 8.190 nan 0.000 0.430 32 R N 3.146 123.577 120.500 -0.114 0.000 2.229 32 R HA 0.681 5.020 4.340 -0.001 0.000 0.328 32 R C -1.133 175.081 176.300 -0.143 0.000 1.009 32 R CA -0.542 55.401 56.100 -0.263 0.000 0.864 32 R CB 0.413 30.225 30.300 -0.814 0.000 1.085 32 R HN 0.923 nan 8.270 nan 0.000 0.453 33 L N 6.141 127.324 121.223 -0.067 0.000 2.295 33 L HA 0.527 4.866 4.340 -0.001 0.000 0.285 33 L C -0.167 176.586 176.870 -0.195 0.000 1.035 33 L CA -0.701 54.078 54.840 -0.103 0.000 0.806 33 L CB 1.436 43.458 42.059 -0.062 0.000 1.214 33 L HN 0.562 nan 8.230 nan 0.000 0.426 34 I N 2.928 123.335 120.570 -0.272 0.000 2.382 34 I HA 0.204 4.374 4.170 -0.001 0.000 0.286 34 I C -0.147 175.777 176.117 -0.321 0.000 1.002 34 I CA -0.284 60.736 61.300 -0.466 0.000 1.135 34 I CB 1.696 39.356 38.000 -0.567 0.000 1.288 34 I HN 0.611 nan 8.210 nan 0.000 0.448 35 N N 5.478 123.998 118.700 -0.299 0.000 2.521 35 N HA 0.111 4.850 4.740 -0.001 0.000 0.236 35 N C 0.838 176.235 175.510 -0.188 0.000 1.067 35 N CA -0.244 52.692 53.050 -0.190 0.000 0.939 35 N CB 0.692 39.097 38.487 -0.136 0.000 1.201 35 N HN 0.557 nan 8.380 nan 0.000 0.511 36 E N 1.666 121.767 120.200 -0.164 0.000 2.153 36 E HA -0.250 4.099 4.350 -0.001 0.000 0.194 36 E C 1.146 177.699 176.600 -0.079 0.000 0.988 36 E CA 0.914 57.237 56.400 -0.129 0.000 0.811 36 E CB 0.194 29.832 29.700 -0.103 0.000 0.746 36 E HN 0.702 nan 8.360 nan 0.000 0.466 37 E N 1.074 121.232 120.200 -0.069 0.000 2.072 37 E HA -0.145 4.204 4.350 -0.001 0.000 0.191 37 E C 1.372 177.952 176.600 -0.033 0.000 0.985 37 E CA 1.340 57.713 56.400 -0.045 0.000 0.801 37 E CB 0.058 29.732 29.700 -0.043 0.000 0.750 37 E HN 0.374 nan 8.360 nan 0.000 0.452 38 N N -0.940 117.737 118.700 -0.038 0.000 2.204 38 N HA 0.031 4.770 4.740 -0.001 0.000 0.219 38 N C -0.721 174.790 175.510 0.001 0.000 1.151 38 N CA 0.138 53.178 53.050 -0.015 0.000 0.867 38 N CB 0.508 38.988 38.487 -0.011 0.000 1.043 38 N HN 0.016 nan 8.380 nan 0.000 0.516 39 E N -0.651 119.539 120.200 -0.017 0.000 2.637 39 E HA -0.135 4.214 4.350 -0.001 0.000 0.265 39 E C -0.079 176.569 176.600 0.080 0.000 1.073 39 E CA 0.383 56.802 56.400 0.032 0.000 0.778 39 E CB -1.648 28.108 29.700 0.092 0.000 1.362 39 E HN 0.632 nan 8.360 nan 0.000 0.413 40 G N 0.218 109.000 108.800 -0.031 0.000 2.372 40 G HA2 0.513 4.472 3.960 -0.001 0.000 0.283 40 G HA3 0.513 4.472 3.960 -0.001 0.000 0.283 40 G C -0.559 174.287 174.900 -0.090 0.000 1.177 40 G CA -0.456 44.661 45.100 0.028 0.000 0.842 40 G HN 0.075 nan 8.290 nan 0.000 0.503 41 F N 0.707 120.655 119.950 -0.003 0.000 2.467 41 F HA 0.558 5.084 4.527 -0.001 0.000 0.336 41 F C 0.463 176.274 175.800 0.019 0.000 1.123 41 F CA -0.538 57.460 58.000 -0.003 0.000 0.964 41 F CB 2.066 41.067 39.000 0.002 0.000 1.136 41 F HN 0.413 nan 8.300 nan 0.000 0.447 42 c N 1.155 119.838 118.600 0.139 0.000 3.323 42 c HA 0.870 5.439 4.570 -0.001 0.000 0.324 42 c C 0.402 174.579 174.090 0.144 0.000 1.428 42 c CA -0.796 55.595 56.329 0.103 0.000 1.368 42 c CB 1.700 44.208 42.510 -0.004 0.000 1.731 42 c HN 0.995 nan 8.230 nan 0.000 0.455 43 G N -0.514 108.383 108.800 0.162 0.000 2.667 43 G HA2 0.842 4.801 3.960 -0.001 0.000 0.310 43 G HA3 0.842 4.801 3.960 -0.001 0.000 0.310 43 G C -0.528 174.459 174.900 0.145 0.000 1.259 43 G CA 0.083 45.319 45.100 0.227 0.000 1.019 43 G HN 1.402 nan 8.290 nan 0.000 0.496 44 G N -2.196 106.711 108.800 0.179 0.000 2.506 44 G HA2 0.727 4.687 3.960 -0.001 0.000 0.292 44 G HA3 0.727 4.687 3.960 -0.001 0.000 0.292 44 G C -1.464 173.543 174.900 0.179 0.000 1.425 44 G CA 0.250 45.431 45.100 0.135 0.000 0.788 44 G HN 1.523 nan 8.290 nan 0.000 0.490 45 A N -0.413 122.500 122.820 0.155 0.000 2.401 45 A HA 0.778 5.098 4.320 -0.001 0.000 0.310 45 A C -0.409 177.273 177.584 0.164 0.000 1.075 45 A CA -0.664 51.485 52.037 0.186 0.000 0.746 45 A CB 1.284 20.339 19.000 0.091 0.000 1.277 45 A HN 0.830 nan 8.150 nan 0.000 0.425 46 L N 2.879 124.212 121.223 0.184 0.000 2.515 46 L HA 0.064 4.403 4.340 -0.001 0.000 0.281 46 L C 0.868 177.806 176.870 0.114 0.000 1.131 46 L CA 0.079 55.006 54.840 0.144 0.000 0.905 46 L CB -0.138 42.001 42.059 0.134 0.000 1.246 46 L HN 1.013 nan 8.230 nan 0.000 0.463 47 Y N 4.108 124.416 120.300 0.014 0.000 2.220 47 Y HA 0.086 4.636 4.550 -0.001 0.000 0.291 47 Y C 1.129 177.027 175.900 -0.003 0.000 1.129 47 Y CA 1.011 59.103 58.100 -0.012 0.000 1.161 47 Y CB 0.445 38.898 38.460 -0.013 0.000 0.997 47 Y HN 0.563 nan 8.280 nan 0.000 0.522 48 A N -0.359 122.481 122.820 0.034 0.000 2.435 48 A HA 0.317 4.636 4.320 -0.001 0.000 0.296 48 A C 0.511 178.114 177.584 0.032 0.000 1.147 48 A CA -0.561 51.455 52.037 -0.035 0.000 0.775 48 A CB 1.150 20.169 19.000 0.031 0.000 1.340 48 A HN 0.350 nan 8.150 nan 0.000 0.427 49 Q N -0.143 119.668 119.800 0.017 0.000 2.291 49 Q HA -0.157 4.183 4.340 -0.001 0.000 0.206 49 Q C -0.035 175.990 176.000 0.042 0.000 0.976 49 Q CA 1.673 57.496 55.803 0.033 0.000 0.875 49 Q CB 0.023 28.773 28.738 0.022 0.000 0.927 49 Q HN 0.818 nan 8.270 nan 0.000 0.450 50 D N -1.079 119.349 120.400 0.047 0.000 2.501 50 D HA 0.154 4.794 4.640 -0.001 0.000 0.224 50 D C -0.125 176.214 176.300 0.065 0.000 1.202 50 D CA -0.114 53.914 54.000 0.047 0.000 0.829 50 D CB 0.116 40.937 40.800 0.035 0.000 1.023 50 D HN 0.079 nan 8.370 nan 0.000 0.499 51 I N 0.719 121.348 120.570 0.098 0.000 2.500 51 I HA 0.256 4.425 4.170 -0.001 0.000 0.286 51 I C -0.836 175.369 176.117 0.148 0.000 1.063 51 I CA -1.166 60.211 61.300 0.128 0.000 1.062 51 I CB 2.638 40.758 38.000 0.201 0.000 1.223 51 I HN -0.291 nan 8.210 nan 0.000 0.435 52 V N 6.455 126.428 119.914 0.098 0.000 2.439 52 V HA 0.322 4.442 4.120 -0.001 0.000 0.282 52 V C -0.172 175.968 176.094 0.076 0.000 1.039 52 V CA -0.643 61.713 62.300 0.095 0.000 0.913 52 V CB 1.819 33.678 31.823 0.060 0.000 0.983 52 V HN 0.409 nan 8.190 nan 0.000 0.460 53 L N 5.528 126.805 121.223 0.091 0.000 2.276 53 L HA 0.735 5.074 4.340 -0.001 0.000 0.286 53 L C 0.070 176.971 176.870 0.052 0.000 1.061 53 L CA 1.204 56.072 54.840 0.046 0.000 0.807 53 L CB 1.329 43.406 42.059 0.030 0.000 1.177 53 L HN 0.856 nan 8.230 nan 0.000 0.429 54 T N 3.197 117.769 114.554 0.030 0.000 2.618 54 T HA 0.831 5.180 4.350 -0.001 0.000 0.286 54 T C -1.049 173.625 174.700 -0.043 0.000 1.027 54 T CA -0.061 62.037 62.100 -0.003 0.000 1.063 54 T CB 1.073 69.920 68.868 -0.035 0.000 1.440 54 T HN 0.857 nan 8.240 nan 0.000 0.505 55 A N 0.422 123.160 122.820 -0.137 0.000 2.316 55 A HA 0.712 5.032 4.320 -0.001 0.000 0.284 55 A C 1.547 178.898 177.584 -0.388 0.000 1.115 55 A CA 0.268 52.169 52.037 -0.227 0.000 0.812 55 A CB 0.177 18.981 19.000 -0.327 0.000 1.064 55 A HN 1.188 nan 8.150 nan 0.000 0.489 56 A N 1.058 123.547 122.820 -0.551 0.000 1.940 56 A HA -0.194 4.125 4.320 -0.001 0.000 0.219 56 A C 1.760 178.857 177.584 -0.812 0.000 1.176 56 A CA 1.905 53.384 52.037 -0.931 0.000 0.631 56 A CB -1.010 16.902 19.000 -1.812 0.000 0.814 56 A HN 1.098 nan 8.150 nan 0.000 0.446 57 H N -2.134 116.602 119.070 -0.557 0.000 2.559 57 H HA 0.011 4.566 4.556 -0.000 0.000 0.273 57 H C 1.498 176.768 175.328 -0.096 0.000 1.000 57 H CA 1.128 57.076 56.048 -0.166 0.000 1.195 57 H CB -0.709 29.091 29.762 0.065 0.000 1.368 57 H HN 0.415 nan 8.280 nan 0.000 0.592 58 c N 1.516 119.842 118.600 -0.458 0.000 2.500 58 c HA 0.153 4.722 4.570 -0.001 0.000 0.273 58 c C 1.747 175.737 174.090 -0.167 0.000 1.428 58 c CA 0.282 56.439 56.329 -0.287 0.000 1.766 58 c CB -0.877 41.460 42.510 -0.288 0.000 1.817 58 c HN 0.595 nan 8.230 nan 0.000 0.543 59 V N -2.521 117.289 119.914 -0.173 0.000 3.426 59 V HA 0.550 4.670 4.120 -0.001 0.000 0.305 59 V C -0.631 175.415 176.094 -0.080 0.000 1.350 59 V CA -0.999 61.226 62.300 -0.124 0.000 1.013 59 V CB -0.365 31.371 31.823 -0.145 0.000 1.191 59 V HN 0.025 nan 8.190 nan 0.000 0.479 60 N N 3.506 122.197 118.700 -0.016 0.000 1.960 60 N HA -0.028 4.711 4.740 -0.001 0.000 0.299 60 N C -0.507 174.991 175.510 -0.021 0.000 1.267 60 N CA 1.145 54.186 53.050 -0.015 0.000 0.802 60 N CB -0.885 37.594 38.487 -0.012 0.000 1.031 60 N HN 0.873 nan 8.380 nan 0.000 0.490 61 N N 0.374 119.060 118.700 -0.023 0.000 2.578 61 N HA 0.088 4.827 4.740 -0.001 0.000 0.282 61 N C -0.731 174.761 175.510 -0.030 0.000 1.119 61 N CA -0.418 52.614 53.050 -0.030 0.000 0.948 61 N CB 0.768 39.233 38.487 -0.037 0.000 1.546 61 N HN 0.439 nan 8.380 nan 0.000 0.525 62 T N -0.844 113.692 114.554 -0.031 0.000 3.215 62 T HA 0.235 4.585 4.350 -0.001 0.000 0.271 62 T C 0.578 175.254 174.700 -0.040 0.000 1.012 62 T CA -0.170 61.911 62.100 -0.032 0.000 0.899 62 T CB -0.102 68.751 68.868 -0.026 0.000 1.089 62 T HN 0.190 nan 8.240 nan 0.000 0.552 63 S N 0.857 116.529 115.700 -0.048 0.000 2.556 63 S HA 0.423 4.892 4.470 -0.001 0.000 0.216 63 S C 0.448 175.002 174.600 -0.078 0.000 0.970 63 S CA -0.366 57.799 58.200 -0.059 0.000 0.912 63 S CB -0.064 63.102 63.200 -0.056 0.000 0.790 63 S HN 0.567 nan 8.310 nan 0.000 0.504 64 I N 1.085 121.610 120.570 -0.076 0.000 2.460 64 I HA 0.314 4.484 4.170 -0.001 0.000 0.298 64 I C 0.000 176.064 176.117 -0.089 0.000 0.989 64 I CA -0.200 61.044 61.300 -0.094 0.000 1.173 64 I CB 1.963 39.912 38.000 -0.085 0.000 1.338 64 I HN -0.155 nan 8.210 nan 0.000 0.456 65 T N 4.676 119.163 114.554 -0.113 0.000 2.807 65 T HA 0.688 5.037 4.350 -0.001 0.000 0.279 65 T C -0.630 174.008 174.700 -0.103 0.000 0.993 65 T CA -0.475 61.564 62.100 -0.103 0.000 0.970 65 T CB 1.277 70.073 68.868 -0.120 0.000 0.950 65 T HN 0.651 nan 8.240 nan 0.000 0.441 66 A N 3.147 125.922 122.820 -0.075 0.000 2.287 66 A HA 0.673 4.993 4.320 -0.001 0.000 0.317 66 A C 0.060 177.601 177.584 -0.073 0.000 1.220 66 A CA -0.593 51.405 52.037 -0.064 0.000 0.835 66 A CB 0.708 19.693 19.000 -0.025 0.000 1.180 66 A HN 0.700 nan 8.150 nan 0.000 0.500 67 T N 2.282 116.769 114.554 -0.111 0.000 2.756 67 T HA 0.627 4.976 4.350 -0.001 0.000 0.290 67 T C 0.496 175.143 174.700 -0.090 0.000 0.985 67 T CA 0.097 62.122 62.100 -0.125 0.000 0.955 67 T CB 1.306 70.050 68.868 -0.208 0.000 0.930 67 T HN 0.986 nan 8.240 nan 0.000 0.451 68 G N 0.259 109.043 108.800 -0.027 0.000 2.788 68 G HA2 0.614 4.573 3.960 -0.001 0.000 0.293 68 G HA3 0.614 4.573 3.960 -0.001 0.000 0.293 68 G C 0.767 175.688 174.900 0.035 0.000 1.305 68 G CA -0.237 44.882 45.100 0.031 0.000 1.005 68 G HN 1.055 nan 8.290 nan 0.000 0.496 69 G N -2.392 106.442 108.800 0.055 0.000 2.225 69 G HA2 0.039 3.999 3.960 -0.001 0.000 0.254 69 G HA3 0.039 3.999 3.960 -0.001 0.000 0.254 69 G C 0.377 175.314 174.900 0.061 0.000 0.988 69 G CA 1.086 46.213 45.100 0.045 0.000 0.625 69 G HN 2.196 nan 8.290 nan 0.000 0.527 70 V N -2.013 117.964 119.914 0.105 0.000 2.888 70 V HA 0.768 4.888 4.120 -0.001 0.000 0.309 70 V C 1.260 177.519 176.094 0.276 0.000 1.114 70 V CA -0.035 62.347 62.300 0.137 0.000 0.940 70 V CB 1.306 33.186 31.823 0.095 0.000 1.021 70 V HN 1.300 nan 8.190 nan 0.000 0.426 71 V N -1.173 118.899 119.914 0.262 0.000 2.719 71 V HA 0.136 4.255 4.120 -0.001 0.000 0.252 71 V C 0.844 177.240 176.094 0.504 0.000 1.065 71 V CA 1.657 64.181 62.300 0.373 0.000 1.086 71 V CB -0.419 31.525 31.823 0.202 0.000 0.700 71 V HN 0.963 nan 8.190 nan 0.000 0.467 72 D N 1.165 121.766 120.400 0.336 0.000 2.411 72 D HA 0.337 4.976 4.640 -0.001 0.000 0.225 72 D C 0.248 176.577 176.300 0.049 0.000 1.156 72 D CA -0.274 53.842 54.000 0.194 0.000 0.874 72 D CB 0.393 41.322 40.800 0.215 0.000 1.034 72 D HN 0.379 nan 8.370 nan 0.000 0.502 76 S N 1.730 117.418 115.700 -0.019 0.000 2.549 76 S HA 0.232 4.701 4.470 -0.001 0.000 0.286 76 S C 0.564 175.163 174.600 -0.002 0.000 1.314 76 S CA 0.184 58.389 58.200 0.010 0.000 1.062 76 S CB 0.596 63.818 63.200 0.036 0.000 0.865 76 S HN 0.350 nan 8.310 nan 0.000 0.498 80 A N 1.859 124.679 122.820 -0.001 0.000 2.531 80 A HA 0.489 4.809 4.320 -0.001 0.000 0.236 80 A C 0.117 177.691 177.584 -0.017 0.000 1.062 80 A CA 0.523 52.552 52.037 -0.013 0.000 0.760 80 A CB 0.177 19.154 19.000 -0.039 0.000 0.995 80 A HN 0.353 nan 8.150 nan 0.000 0.501 81 V N 3.914 123.818 119.914 -0.017 0.000 2.357 81 V HA 0.342 4.461 4.120 -0.001 0.000 0.284 81 V C 0.287 176.363 176.094 -0.030 0.000 1.018 81 V CA -0.436 61.855 62.300 -0.016 0.000 0.841 81 V CB 1.222 33.043 31.823 -0.003 0.000 0.991 81 V HN 0.879 nan 8.190 nan 0.000 0.437 82 K N 4.417 124.796 120.400 -0.035 0.000 2.307 82 K HA 0.748 5.068 4.320 -0.001 0.000 0.263 82 K C -1.525 175.053 176.600 -0.037 0.000 0.973 82 K CA -0.367 55.892 56.287 -0.047 0.000 0.846 82 K CB 1.852 34.318 32.500 -0.057 0.000 1.100 82 K HN 0.488 nan 8.250 nan 0.000 0.438 83 V N 3.903 123.795 119.914 -0.036 0.000 2.823 83 V HA 0.460 4.579 4.120 -0.001 0.000 0.312 83 V C -0.338 175.735 176.094 -0.034 0.000 1.072 83 V CA -1.037 61.247 62.300 -0.027 0.000 0.937 83 V CB 1.927 33.741 31.823 -0.014 0.000 1.013 83 V HN 0.757 nan 8.190 nan 0.000 0.430 84 R N 1.878 122.360 120.500 -0.030 0.000 2.486 84 R HA 0.550 4.889 4.340 -0.001 0.000 0.286 84 R C 0.455 176.738 176.300 -0.028 0.000 0.999 84 R CA -0.204 55.874 56.100 -0.035 0.000 0.993 84 R CB 1.381 31.660 30.300 -0.034 0.000 1.084 84 R HN 0.959 nan 8.270 nan 0.000 0.487 85 S N 1.209 116.889 115.700 -0.033 0.000 2.580 85 S HA 0.011 4.480 4.470 -0.001 0.000 0.266 85 S C 0.879 175.467 174.600 -0.020 0.000 1.354 85 S CA 0.199 58.384 58.200 -0.026 0.000 1.008 85 S CB 1.387 64.566 63.200 -0.034 0.000 0.898 85 S HN 0.819 nan 8.310 nan 0.000 0.555 86 T N -2.502 112.044 114.554 -0.014 0.000 2.954 86 T HA 0.389 4.739 4.350 -0.001 0.000 0.252 86 T C 0.094 174.787 174.700 -0.012 0.000 0.983 86 T CA -0.301 61.792 62.100 -0.011 0.000 0.941 86 T CB -0.134 68.731 68.868 -0.005 0.000 1.141 86 T HN 0.745 nan 8.240 nan 0.000 0.500 87 K N 0.500 120.893 120.400 -0.011 0.000 2.562 87 K HA 0.617 4.936 4.320 -0.001 0.000 0.267 87 K C -2.275 174.315 176.600 -0.017 0.000 0.938 87 K CA -0.669 55.611 56.287 -0.012 0.000 0.840 87 K CB 2.912 35.411 32.500 -0.002 0.000 1.390 87 K HN 0.015 nan 8.250 nan 0.000 0.428 88 V N 4.097 123.995 119.914 -0.027 0.000 2.656 88 V HA 0.523 4.643 4.120 -0.001 0.000 0.307 88 V C -0.832 175.235 176.094 -0.046 0.000 1.051 88 V CA -0.909 61.366 62.300 -0.041 0.000 0.893 88 V CB 1.728 33.513 31.823 -0.063 0.000 0.999 88 V HN 0.683 nan 8.190 nan 0.000 0.426 89 L N 4.090 125.285 121.223 -0.048 0.000 2.342 89 L HA 0.536 4.876 4.340 -0.001 0.000 0.276 89 L C -0.216 176.543 176.870 -0.184 0.000 0.997 89 L CA -0.098 54.703 54.840 -0.065 0.000 0.838 89 L CB 1.427 43.498 42.059 0.020 0.000 1.224 89 L HN 0.743 nan 8.230 nan 0.000 0.416 90 Q N 3.509 123.146 119.800 -0.273 0.000 2.241 90 Q HA 0.545 4.884 4.340 -0.001 0.000 0.254 90 Q C -0.047 175.543 176.000 -0.684 0.000 0.917 90 Q CA -0.668 54.855 55.803 -0.466 0.000 0.919 90 Q CB 1.833 30.378 28.738 -0.322 0.000 1.237 90 Q HN 0.787 nan 8.270 nan 0.000 0.434 91 A N 5.680 127.736 122.820 -1.273 0.000 2.592 91 A HA 0.068 4.388 4.320 -0.001 0.000 0.250 91 A C -2.186 175.130 177.584 -0.447 0.000 1.017 91 A CA -0.587 50.650 52.037 -1.333 0.000 0.794 91 A CB -0.584 17.470 19.000 -1.576 0.000 0.917 91 A HN 0.519 nan 8.150 nan 0.000 0.515 92 P HA 0.275 nan 4.420 nan 0.000 0.264 92 P C 1.151 178.457 177.300 0.010 0.000 1.193 92 P CA 1.640 64.713 63.100 -0.045 0.000 0.763 92 P CB 0.689 32.410 31.700 0.034 0.000 0.810 93 G N 2.530 111.343 108.800 0.022 0.000 2.199 93 G HA2 -0.301 3.659 3.960 -0.001 0.000 0.254 93 G HA3 -0.301 3.659 3.960 -0.001 0.000 0.254 93 G C 0.151 175.075 174.900 0.041 0.000 0.982 93 G CA -0.337 44.785 45.100 0.036 0.000 0.632 93 G HN 0.559 nan 8.290 nan 0.000 0.529 94 F N 2.889 122.776 119.950 -0.105 0.000 2.629 94 F HA 0.386 4.913 4.527 -0.001 0.000 0.377 94 F C 1.606 177.368 175.800 -0.063 0.000 1.101 94 F CA 1.906 59.840 58.000 -0.111 0.000 1.301 94 F CB 1.009 39.884 39.000 -0.208 0.000 1.062 94 F HN 0.300 nan 8.300 nan 0.000 0.583 95 T N 1.703 115.666 114.554 -0.986 0.000 3.176 95 T HA 0.233 4.583 4.350 -0.001 0.000 0.259 95 T C -0.044 173.942 174.700 -1.190 0.000 0.978 95 T CA 0.145 61.771 62.100 -0.790 0.000 1.050 95 T CB -0.019 68.681 68.868 -0.281 0.000 1.136 95 T HN 0.656 nan 8.240 nan 0.000 0.465 96 K N 0.980 120.646 120.400 -1.224 0.000 2.532 96 K HA 0.394 4.714 4.320 -0.001 0.000 0.265 96 K C 0.543 176.779 176.600 -0.607 0.000 0.948 96 K CA -0.583 55.119 56.287 -0.975 0.000 0.842 96 K CB 1.778 33.797 32.500 -0.801 0.000 1.392 96 K HN -0.015 nan 8.250 nan 0.000 0.436 97 E N 1.328 121.421 120.200 -0.178 0.000 2.204 97 E HA -0.163 4.187 4.350 -0.001 0.000 0.195 97 E C 1.056 177.487 176.600 -0.281 0.000 0.990 97 E CA 2.168 58.601 56.400 0.055 0.000 0.821 97 E CB -0.744 29.020 29.700 0.106 0.000 0.750 97 E HN 0.818 nan 8.360 nan 0.000 0.477 98 T N -1.577 112.508 114.554 -0.782 0.000 3.051 98 T HA -0.093 4.256 4.350 -0.001 0.000 0.269 98 T C 0.995 175.565 174.700 -0.216 0.000 1.127 98 T CA 0.626 62.147 62.100 -0.965 0.000 1.107 98 T CB -0.371 67.811 68.868 -1.142 0.000 0.898 98 T HN 0.105 nan 8.240 nan 0.000 0.517 99 Y N 1.942 122.108 120.300 -0.223 0.000 2.458 99 Y HA 0.524 5.073 4.550 -0.001 0.000 0.256 99 Y C 1.733 177.649 175.900 0.026 0.000 1.159 99 Y CA -0.928 57.108 58.100 -0.107 0.000 1.261 99 Y CB -0.413 37.949 38.460 -0.164 0.000 1.119 99 Y HN 0.528 nan 8.280 nan 0.000 0.524 100 G N 0.635 109.583 108.800 0.246 0.000 2.582 100 G HA2 -0.205 3.755 3.960 -0.001 0.000 0.222 100 G HA3 -0.205 3.755 3.960 -0.001 0.000 0.222 100 G C 0.013 175.113 174.900 0.333 0.000 1.311 100 G CA -0.519 44.784 45.100 0.338 0.000 0.915 100 G HN 0.151 nan 8.290 nan 0.000 0.528 101 K N -1.199 119.395 120.400 0.324 0.000 3.016 101 K HA -0.211 4.109 4.320 -0.001 0.000 0.262 101 K C -0.084 176.437 176.600 -0.132 0.000 1.043 101 K CA 1.140 57.434 56.287 0.013 0.000 0.761 101 K CB -0.785 31.816 32.500 0.167 0.000 1.230 101 K HN 0.659 nan 8.250 nan 0.000 0.485 102 D N 1.459 121.830 120.400 -0.048 0.000 2.713 102 D HA 0.071 4.710 4.640 -0.001 0.000 0.229 102 D C -0.402 175.810 176.300 -0.147 0.000 1.136 102 D CA -0.223 53.728 54.000 -0.081 0.000 1.010 102 D CB 0.094 41.010 40.800 0.192 0.000 1.084 102 D HN 0.339 nan 8.370 nan 0.000 0.495 103 W N 1.168 122.214 121.300 -0.422 0.000 3.107 103 W HA 0.761 5.420 4.660 -0.002 0.000 0.331 103 W C -1.829 174.491 176.519 -0.333 0.000 1.204 103 W CA -1.405 55.732 57.345 -0.346 0.000 1.184 103 W CB 0.637 29.889 29.460 -0.346 0.000 1.421 103 W HN 0.105 nan 8.180 nan 0.000 0.544 104 A N 2.678 125.499 122.820 0.001 0.000 2.594 104 A HA 0.787 5.107 4.320 -0.001 0.000 0.295 104 A C -2.059 175.589 177.584 0.108 0.000 1.071 104 A CA -0.984 50.991 52.037 -0.104 0.000 0.685 104 A CB 1.787 20.629 19.000 -0.263 0.000 1.285 104 A HN 0.669 nan 8.150 nan 0.000 0.405 105 L N 1.464 122.747 121.223 0.100 0.000 2.317 105 L HA 0.617 4.956 4.340 -0.001 0.000 0.281 105 L C -0.855 176.022 176.870 0.012 0.000 1.024 105 L CA -0.446 54.429 54.840 0.059 0.000 0.810 105 L CB 1.687 43.788 42.059 0.069 0.000 1.240 105 L HN 0.586 nan 8.230 nan 0.000 0.427 106 I N 2.806 123.384 120.570 0.012 0.000 2.382 106 I HA 0.275 4.444 4.170 -0.001 0.000 0.286 106 I C -0.237 175.892 176.117 0.020 0.000 1.002 106 I CA -0.797 60.504 61.300 0.001 0.000 1.135 106 I CB 1.722 39.714 38.000 -0.013 0.000 1.288 106 I HN 0.414 nan 8.210 nan 0.000 0.448 107 K N 7.339 127.749 120.400 0.017 0.000 2.297 107 K HA 0.476 4.795 4.320 -0.001 0.000 0.286 107 K C -1.021 175.587 176.600 0.013 0.000 1.053 107 K CA 0.013 56.315 56.287 0.025 0.000 0.940 107 K CB 0.517 33.031 32.500 0.023 0.000 1.019 107 K HN 0.526 nan 8.250 nan 0.000 0.475 108 L N 3.887 125.121 121.223 0.019 0.000 2.357 108 L HA 0.390 4.730 4.340 -0.001 0.000 0.273 108 L C 1.309 178.184 176.870 0.007 0.000 1.080 108 L CA -0.605 54.240 54.840 0.009 0.000 0.803 108 L CB 1.555 43.622 42.059 0.013 0.000 1.174 108 L HN 0.865 nan 8.230 nan 0.000 0.443 109 A N 1.542 124.361 122.820 -0.000 0.000 2.019 109 A HA -0.049 4.271 4.320 -0.001 0.000 0.219 109 A C 0.792 178.377 177.584 0.003 0.000 1.164 109 A CA 1.287 53.324 52.037 -0.001 0.000 0.644 109 A CB -0.061 18.935 19.000 -0.006 0.000 0.805 109 A HN 0.731 nan 8.150 nan 0.000 0.449 110 Q N -1.573 118.230 119.800 0.004 0.000 2.462 110 Q HA 0.405 4.745 4.340 -0.001 0.000 0.285 110 Q C -3.054 172.952 176.000 0.010 0.000 1.035 110 Q CA -2.057 53.750 55.803 0.006 0.000 0.799 110 Q CB 2.076 30.815 28.738 0.002 0.000 1.452 110 Q HN 0.103 nan 8.270 nan 0.000 0.404 111 P HA 0.311 nan 4.420 nan 0.000 0.274 111 P C -0.350 176.960 177.300 0.017 0.000 1.231 111 P CA -0.169 62.941 63.100 0.018 0.000 0.790 111 P CB 0.825 32.535 31.700 0.017 0.000 0.951 112 I N 2.274 122.858 120.570 0.024 0.000 2.315 112 I HA 0.207 4.376 4.170 -0.001 0.000 0.291 112 I C 1.050 177.183 176.117 0.028 0.000 1.006 112 I CA -0.468 60.847 61.300 0.024 0.000 1.265 112 I CB 0.755 38.773 38.000 0.031 0.000 1.387 112 I HN 0.341 nan 8.210 nan 0.000 0.475 119 P HA 0.061 nan 4.420 nan 0.000 0.268 119 P C -0.159 177.225 177.300 0.140 0.000 1.208 119 P CA 0.307 63.469 63.100 0.104 0.000 0.777 119 P CB 0.402 32.188 31.700 0.144 0.000 0.875 120 T N -0.131 114.474 114.554 0.085 0.000 2.862 120 T HA 0.542 4.892 4.350 -0.001 0.000 0.276 120 T C -0.454 174.250 174.700 0.006 0.000 0.974 120 T CA -0.737 61.391 62.100 0.047 0.000 0.966 120 T CB 0.540 69.375 68.868 -0.055 0.000 1.072 120 T HN 0.192 nan 8.240 nan 0.000 0.538 121 L N 1.012 122.156 121.223 -0.132 0.000 2.325 121 L HA 0.555 4.895 4.340 -0.001 0.000 0.281 121 L C -0.039 176.695 176.870 -0.227 0.000 1.004 121 L CA -0.788 53.834 54.840 -0.363 0.000 0.823 121 L CB 1.214 42.782 42.059 -0.818 0.000 1.236 121 L HN 0.895 nan 8.230 nan 0.000 0.415 122 K N 5.435 125.728 120.400 -0.179 0.000 2.326 122 K HA 0.464 4.783 4.320 -0.001 0.000 0.275 122 K C -0.398 176.153 176.600 -0.083 0.000 1.018 122 K CA -0.410 55.801 56.287 -0.125 0.000 0.962 122 K CB 0.625 33.069 32.500 -0.093 0.000 0.953 122 K HN 0.748 nan 8.250 nan 0.000 0.475 123 I N 0.506 121.068 120.570 -0.012 0.000 2.525 123 I HA 0.520 4.689 4.170 -0.001 0.000 0.301 123 I C -0.279 175.853 176.117 0.025 0.000 0.992 123 I CA -1.051 60.262 61.300 0.022 0.000 1.162 123 I CB 1.892 39.944 38.000 0.087 0.000 1.332 123 I HN 0.653 nan 8.210 nan 0.000 0.458 124 A N 4.137 126.976 122.820 0.032 0.000 2.488 124 A HA 0.519 4.839 4.320 -0.001 0.000 0.249 124 A C 0.484 178.101 177.584 0.055 0.000 1.083 124 A CA 0.296 52.376 52.037 0.071 0.000 0.768 124 A CB -0.252 18.811 19.000 0.105 0.000 1.017 124 A HN 0.927 nan 8.150 nan 0.000 0.496 129 T N -1.364 113.172 114.554 -0.031 0.000 3.129 129 T HA 0.418 4.768 4.350 -0.001 0.000 0.251 129 T C 2.193 176.835 174.700 -0.096 0.000 1.117 129 T CA 0.748 62.825 62.100 -0.039 0.000 1.034 129 T CB -0.504 68.340 68.868 -0.041 0.000 0.968 129 T HN 1.106 nan 8.240 nan 0.000 0.526 130 A N 1.008 123.725 122.820 -0.171 0.000 2.032 130 A HA -0.052 4.267 4.320 -0.001 0.000 0.221 130 A C 1.454 178.734 177.584 -0.507 0.000 1.165 130 A CA 1.085 52.885 52.037 -0.395 0.000 0.645 130 A CB -0.854 17.790 19.000 -0.593 0.000 0.807 130 A HN 0.689 nan 8.150 nan 0.000 0.453 131 Y N -0.884 119.412 120.300 -0.007 0.000 2.555 131 Y HA 0.215 4.765 4.550 -0.000 0.000 0.259 131 Y C 0.511 176.451 175.900 0.068 0.000 1.179 131 Y CA -0.709 57.411 58.100 0.033 0.000 1.230 131 Y CB -0.008 38.488 38.460 0.061 0.000 1.146 131 Y HN 0.180 nan 8.280 nan 0.000 0.526 132 N N 2.571 121.307 118.700 0.061 0.000 2.878 132 N HA 0.059 4.799 4.740 -0.001 0.000 0.282 132 N C -0.563 174.755 175.510 -0.319 0.000 1.284 132 N CA 0.162 53.212 53.050 0.000 0.000 1.053 132 N CB -0.425 38.031 38.487 -0.052 0.000 1.382 132 N HN 0.575 nan 8.380 nan 0.000 0.529 133 Q N -2.653 117.057 119.800 -0.150 0.000 2.738 133 Q HA 0.659 4.999 4.340 -0.001 0.000 0.301 133 Q C 0.079 175.897 176.000 -0.302 0.000 0.901 133 Q CA -1.020 54.483 55.803 -0.499 0.000 0.756 133 Q CB 0.902 29.398 28.738 -0.404 0.000 1.463 133 Q HN 0.042 nan 8.270 nan 0.000 0.432 134 G N 0.071 108.690 108.800 -0.302 0.000 2.527 134 G HA2 -0.146 3.814 3.960 -0.001 0.000 0.227 134 G HA3 -0.146 3.814 3.960 -0.001 0.000 0.227 134 G C -0.884 173.708 174.900 -0.514 0.000 1.291 134 G CA -0.313 44.623 45.100 -0.272 0.000 0.904 134 G HN 0.795 nan 8.290 nan 0.000 0.577 135 T N 1.582 115.913 114.554 -0.371 0.000 2.758 135 T HA 0.626 4.975 4.350 -0.001 0.000 0.285 135 T C -0.012 174.524 174.700 -0.274 0.000 0.981 135 T CA 0.000 61.893 62.100 -0.345 0.000 0.965 135 T CB 0.424 69.214 68.868 -0.130 0.000 0.927 135 T HN 0.458 nan 8.240 nan 0.000 0.448 136 F N 1.107 121.018 119.950 -0.063 0.000 2.411 136 F HA 0.563 5.089 4.527 -0.001 0.000 0.324 136 F C 1.194 176.821 175.800 -0.287 0.000 1.086 136 F CA -1.083 56.809 58.000 -0.178 0.000 1.028 136 F CB 1.208 40.062 39.000 -0.244 0.000 1.284 136 F HN 0.271 nan 8.300 nan 0.000 0.501 137 T N 1.549 115.894 114.554 -0.349 0.000 2.841 137 T HA 0.588 4.937 4.350 -0.001 0.000 0.283 137 T C -0.692 173.420 174.700 -0.981 0.000 1.000 137 T CA -0.717 60.976 62.100 -0.678 0.000 0.977 137 T CB 1.703 70.014 68.868 -0.928 0.000 0.979 137 T HN 0.502 nan 8.240 nan 0.000 0.446 138 V N -0.575 118.989 119.914 -0.584 0.000 3.046 138 V HA 1.085 5.205 4.120 -0.001 0.000 0.316 138 V C -0.599 175.325 176.094 -0.283 0.000 1.104 138 V CA -1.322 60.744 62.300 -0.390 0.000 1.006 138 V CB 1.434 33.180 31.823 -0.129 0.000 1.058 138 V HN 1.199 nan 8.190 nan 0.000 0.440 139 A N 0.470 123.209 122.820 -0.135 0.000 2.594 139 A HA 1.065 5.384 4.320 -0.001 0.000 0.295 139 A C -0.183 177.325 177.584 -0.126 0.000 1.071 139 A CA -0.031 51.916 52.037 -0.150 0.000 0.685 139 A CB 1.560 20.436 19.000 -0.207 0.000 1.285 139 A HN 2.513 nan 8.150 nan 0.000 0.405 140 G N -0.801 107.861 108.800 -0.230 0.000 2.349 140 G HA2 0.438 4.398 3.960 -0.001 0.000 0.294 140 G HA3 0.438 4.398 3.960 -0.001 0.000 0.294 140 G C -0.913 173.858 174.900 -0.215 0.000 1.380 140 G CA -0.418 44.572 45.100 -0.184 0.000 0.811 140 G HN 0.791 nan 8.290 nan 0.000 0.519 141 W N 1.025 122.372 121.300 0.078 0.000 2.966 141 W HA 0.373 5.032 4.660 -0.000 0.000 0.406 141 W C 1.077 177.626 176.519 0.051 0.000 1.027 141 W CA -0.142 57.242 57.345 0.065 0.000 1.930 141 W CB 0.935 30.432 29.460 0.062 0.000 1.144 141 W HN 0.803 nan 8.180 nan 0.000 0.626 142 G N 0.943 109.878 108.800 0.225 0.000 2.611 142 G HA2 0.374 4.333 3.960 -0.001 0.000 0.273 142 G HA3 0.374 4.333 3.960 -0.001 0.000 0.273 142 G C 0.084 175.041 174.900 0.096 0.000 1.305 142 G CA -0.359 44.828 45.100 0.146 0.000 1.010 142 G HN 0.052 nan 8.290 nan 0.000 0.509 143 A N -0.259 122.598 122.820 0.060 0.000 2.466 143 A HA 0.281 4.601 4.320 -0.001 0.000 0.238 143 A C 1.168 178.776 177.584 0.040 0.000 1.074 143 A CA 0.307 52.367 52.037 0.038 0.000 0.774 143 A CB 0.139 19.149 19.000 0.017 0.000 1.015 143 A HN 0.826 nan 8.150 nan 0.000 0.498 144 N N 0.317 119.038 118.700 0.035 0.000 2.268 144 N HA 0.098 4.837 4.740 -0.001 0.000 0.204 144 N C -0.036 175.488 175.510 0.023 0.000 1.124 144 N CA 0.011 53.081 53.050 0.032 0.000 0.838 144 N CB -0.008 38.502 38.487 0.037 0.000 0.994 144 N HN 0.767 nan 8.380 nan 0.000 0.489 145 R N -1.745 118.764 120.500 0.016 0.000 2.664 145 R HA 0.328 4.668 4.340 -0.001 0.000 0.266 145 R C -1.083 175.216 176.300 -0.002 0.000 1.046 145 R CA -0.798 55.307 56.100 0.007 0.000 0.885 145 R CB 1.092 31.396 30.300 0.006 0.000 1.254 145 R HN -0.100 nan 8.270 nan 0.000 0.465 149 G N 1.021 109.812 108.800 -0.013 0.000 2.667 149 G HA2 0.474 4.434 3.960 -0.001 0.000 0.250 149 G HA3 0.474 4.434 3.960 -0.001 0.000 0.250 149 G C 0.654 175.543 174.900 -0.019 0.000 1.212 149 G CA 0.778 45.872 45.100 -0.010 0.000 0.874 149 G HN 1.017 nan 8.290 nan 0.000 0.561 150 S N -0.134 115.553 115.700 -0.020 0.000 2.681 150 S HA 0.425 4.895 4.470 -0.001 0.000 0.270 150 S C 0.011 174.593 174.600 -0.030 0.000 1.209 150 S CA -0.811 57.364 58.200 -0.042 0.000 0.988 150 S CB 1.159 64.331 63.200 -0.048 0.000 1.006 150 S HN 0.583 nan 8.310 nan 0.000 0.558 151 Q N 0.930 120.690 119.800 -0.067 0.000 2.417 151 Q HA 0.285 4.624 4.340 -0.001 0.000 0.241 151 Q C -0.211 175.804 176.000 0.024 0.000 1.008 151 Q CA 0.004 55.788 55.803 -0.031 0.000 0.901 151 Q CB 0.307 28.970 28.738 -0.124 0.000 1.259 151 Q HN 0.609 nan 8.270 nan 0.000 0.489 152 Q N 1.158 121.024 119.800 0.111 0.000 2.230 152 Q HA 0.211 4.551 4.340 -0.001 0.000 0.253 152 Q C 0.795 176.889 176.000 0.156 0.000 0.919 152 Q CA -0.193 55.699 55.803 0.148 0.000 0.908 152 Q CB 1.574 30.432 28.738 0.201 0.000 1.245 152 Q HN 0.605 nan 8.270 nan 0.000 0.437 153 R N 1.514 122.035 120.500 0.034 0.000 2.073 153 R HA -0.038 4.301 4.340 -0.001 0.000 0.229 153 R C -0.228 176.008 176.300 -0.108 0.000 1.120 153 R CA 1.150 57.151 56.100 -0.164 0.000 0.967 153 R CB 0.346 30.377 30.300 -0.449 0.000 0.862 153 R HN 0.436 nan 8.270 nan 0.000 0.436 154 Y N 0.541 121.001 120.300 0.268 0.000 2.341 154 Y HA 0.240 4.790 4.550 -0.001 0.000 0.337 154 Y C -0.229 175.742 175.900 0.118 0.000 1.014 154 Y CA -1.367 56.876 58.100 0.238 0.000 1.111 154 Y CB 1.259 39.785 38.460 0.110 0.000 1.194 154 Y HN -0.029 nan 8.280 nan 0.000 0.462 155 L N 4.668 125.925 121.223 0.058 0.000 2.601 155 L HA 0.091 4.431 4.340 -0.001 0.000 0.277 155 L C -0.949 175.782 176.870 -0.231 0.000 1.219 155 L CA 0.668 55.120 54.840 -0.647 0.000 0.915 155 L CB -0.225 41.409 42.059 -0.707 0.000 1.160 155 L HN 0.530 nan 8.230 nan 0.000 0.494 156 L N 5.788 126.871 121.223 -0.233 0.000 2.334 156 L HA 0.626 4.965 4.340 -0.001 0.000 0.272 156 L C -0.263 176.565 176.870 -0.069 0.000 1.020 156 L CA -0.912 53.882 54.840 -0.076 0.000 0.812 156 L CB 1.573 43.619 42.059 -0.022 0.000 1.264 156 L HN 0.688 nan 8.230 nan 0.000 0.439 157 K N 1.207 121.610 120.400 0.005 0.000 2.443 157 K HA 0.985 5.305 4.320 -0.001 0.000 0.251 157 K C -1.476 175.127 176.600 0.004 0.000 0.972 157 K CA -0.852 55.444 56.287 0.015 0.000 0.833 157 K CB 2.669 35.292 32.500 0.206 0.000 1.317 157 K HN 0.622 nan 8.250 nan 0.000 0.441 158 A N 1.291 124.086 122.820 -0.041 0.000 2.612 158 A HA 0.453 4.772 4.320 -0.001 0.000 0.293 158 A C -1.771 175.776 177.584 -0.062 0.000 1.075 158 A CA -1.105 50.918 52.037 -0.024 0.000 0.680 158 A CB 1.336 20.331 19.000 -0.009 0.000 1.279 158 A HN 0.858 nan 8.150 nan 0.000 0.411 159 N N -0.384 118.299 118.700 -0.029 0.000 2.456 159 N HA 0.573 5.313 4.740 -0.001 0.000 0.288 159 N C -0.800 174.692 175.510 -0.029 0.000 1.059 159 N CA -0.517 52.509 53.050 -0.040 0.000 0.946 159 N CB 2.127 40.608 38.487 -0.010 0.000 1.150 159 N HN 0.718 nan 8.380 nan 0.000 0.479 160 V N 0.275 120.170 119.914 -0.032 0.000 2.638 160 V HA 0.649 4.769 4.120 -0.001 0.000 0.306 160 V C -2.707 173.357 176.094 -0.050 0.000 1.052 160 V CA -2.531 59.765 62.300 -0.006 0.000 0.885 160 V CB 1.798 33.646 31.823 0.041 0.000 0.999 160 V HN 0.491 nan 8.190 nan 0.000 0.424 161 P HA 0.281 nan 4.420 nan 0.000 0.278 161 P C -0.396 176.837 177.300 -0.112 0.000 1.238 161 P CA -0.325 62.679 63.100 -0.159 0.000 0.794 161 P CB 0.607 32.253 31.700 -0.090 0.000 0.955 162 F N 3.368 123.051 119.950 -0.446 0.000 2.623 162 F HA 0.042 4.568 4.527 -0.001 0.000 0.386 162 F C -0.536 175.252 175.800 -0.020 0.000 1.068 162 F CA 0.536 58.454 58.000 -0.136 0.000 1.265 162 F CB 0.175 39.055 39.000 -0.201 0.000 1.026 162 F HN 0.005 nan 8.300 nan 0.000 0.568 163 V N 6.909 126.433 119.914 -0.650 0.000 2.409 163 V HA 0.264 4.384 4.120 -0.001 0.000 0.291 163 V C -0.150 175.301 176.094 -1.071 0.000 1.020 163 V CA -0.633 61.291 62.300 -0.627 0.000 0.848 163 V CB 1.262 32.932 31.823 -0.255 0.000 0.990 163 V HN 0.970 nan 8.190 nan 0.000 0.430 164 S N 2.663 117.845 115.700 -0.862 0.000 2.566 164 S HA 0.019 4.489 4.470 -0.001 0.000 0.280 164 S C 0.871 175.341 174.600 -0.216 0.000 1.343 164 S CA -0.238 57.671 58.200 -0.485 0.000 1.036 164 S CB 0.580 63.736 63.200 -0.075 0.000 0.866 164 S HN 0.704 nan 8.310 nan 0.000 0.526 165 D N 2.210 122.590 120.400 -0.034 0.000 2.149 165 D HA -0.158 4.482 4.640 -0.001 0.000 0.194 165 D C 2.192 178.505 176.300 0.021 0.000 1.001 165 D CA 1.997 56.019 54.000 0.037 0.000 0.849 165 D CB -0.854 40.009 40.800 0.105 0.000 0.939 165 D HN 0.746 nan 8.370 nan 0.000 0.449 166 A N 1.057 123.884 122.820 0.013 0.000 1.873 166 A HA 0.005 4.325 4.320 -0.001 0.000 0.215 166 A C 2.353 179.920 177.584 -0.030 0.000 1.186 166 A CA 2.215 54.255 52.037 0.004 0.000 0.616 166 A CB -0.717 18.291 19.000 0.014 0.000 0.823 166 A HN 0.245 nan 8.150 nan 0.000 0.442 167 A N -1.228 121.556 122.820 -0.060 0.000 1.972 167 A HA -0.177 4.143 4.320 -0.001 0.000 0.219 167 A C 2.354 179.874 177.584 -0.106 0.000 1.169 167 A CA 1.614 53.599 52.037 -0.087 0.000 0.635 167 A CB -1.353 17.582 19.000 -0.108 0.000 0.810 167 A HN 0.719 nan 8.150 nan 0.000 0.446 168 c N -0.316 118.226 118.600 -0.097 0.000 2.436 168 c HA -0.106 4.463 4.570 -0.001 0.000 0.277 168 c C 2.903 176.938 174.090 -0.091 0.000 1.241 168 c CA 1.433 57.714 56.329 -0.080 0.000 1.721 168 c CB -1.271 41.236 42.510 -0.005 0.000 2.043 168 c HN 0.670 nan 8.230 nan 0.000 0.472 169 R N 0.955 121.443 120.500 -0.019 0.000 2.091 169 R HA -0.130 4.209 4.340 -0.001 0.000 0.238 169 R C 2.562 178.812 176.300 -0.082 0.000 1.136 169 R CA 1.916 58.012 56.100 -0.007 0.000 0.959 169 R CB -0.582 29.745 30.300 0.045 0.000 0.856 169 R HN 0.751 nan 8.270 nan 0.000 0.437 170 S N 0.606 116.254 115.700 -0.085 0.000 2.368 170 S HA -0.171 4.299 4.470 -0.001 0.000 0.225 170 S C 2.106 176.618 174.600 -0.147 0.000 1.030 170 S CA 1.710 59.855 58.200 -0.092 0.000 0.999 170 S CB -0.270 62.887 63.200 -0.071 0.000 0.844 170 S HN 0.419 nan 8.310 nan 0.000 0.459 171 S N 0.277 115.852 115.700 -0.208 0.000 2.395 171 S HA 0.089 4.559 4.470 -0.001 0.000 0.225 171 S C 2.112 176.434 174.600 -0.464 0.000 1.027 171 S CA 0.983 59.006 58.200 -0.295 0.000 0.965 171 S CB -0.912 62.109 63.200 -0.298 0.000 0.812 171 S HN 0.483 nan 8.310 nan 0.000 0.482 172 S N 1.581 116.960 115.700 -0.535 0.000 2.377 172 S HA -0.014 4.455 4.470 -0.001 0.000 0.223 172 S C 1.291 175.660 174.600 -0.385 0.000 1.030 172 S CA 1.386 59.118 58.200 -0.781 0.000 0.970 172 S CB -0.637 61.970 63.200 -0.989 0.000 0.830 172 S HN 1.258 nan 8.310 nan 0.000 0.473 173 S N -0.011 115.577 115.700 -0.186 0.000 3.445 173 S HA -0.195 4.274 4.470 -0.001 0.000 0.319 173 S C -0.014 174.701 174.600 0.192 0.000 1.209 173 S CA 0.339 58.538 58.200 -0.001 0.000 0.934 173 S CB -2.875 60.323 63.200 -0.002 0.000 0.999 173 S HN 0.291 nan 8.310 nan 0.000 0.582 174 F N 1.226 121.262 119.950 0.145 0.000 2.602 174 F HA 0.398 4.925 4.527 0.001 0.000 0.367 174 F C 1.306 177.230 175.800 0.206 0.000 1.126 174 F CA -1.159 56.992 58.000 0.252 0.000 1.321 174 F CB 0.077 39.255 39.000 0.298 0.000 1.094 174 F HN 0.268 nan 8.300 nan 0.000 0.594 175 I N 5.072 125.895 120.570 0.421 0.000 2.304 175 I HA 0.184 4.354 4.170 -0.001 0.000 0.291 175 I C 0.348 176.658 176.117 0.323 0.000 1.018 175 I CA -0.064 61.400 61.300 0.274 0.000 1.260 175 I CB 0.619 38.719 38.000 0.167 0.000 1.390 175 I HN 0.461 nan 8.210 nan 0.000 0.475 176 L N 4.691 126.088 121.223 0.290 0.000 2.674 176 L HA 0.619 4.959 4.340 -0.001 0.000 0.182 176 L C 1.383 178.390 176.870 0.229 0.000 1.867 176 L CA -0.065 54.957 54.840 0.303 0.000 2.994 176 L CB -0.034 42.181 42.059 0.260 0.000 2.945 176 L HN 0.672 nan 8.230 nan 0.000 0.729 177 A N -1.448 121.465 122.820 0.154 0.000 1.817 177 A HA 0.138 4.458 4.320 -0.001 0.000 0.204 177 A C 1.481 179.148 177.584 0.140 0.000 1.741 177 A CA -0.123 52.003 52.037 0.147 0.000 1.196 177 A CB -0.091 18.980 19.000 0.119 0.000 1.211 177 A HN 0.564 nan 8.150 nan 0.000 0.450 178 N N 0.773 119.535 118.700 0.104 0.000 2.515 178 N HA -0.016 4.724 4.740 -0.001 0.000 0.185 178 N C 0.691 176.233 175.510 0.054 0.000 1.109 178 N CA 0.833 53.919 53.050 0.061 0.000 0.903 178 N CB 0.165 38.656 38.487 0.006 0.000 0.969 178 N HN 0.668 nan 8.380 nan 0.000 0.450 179 E N -0.567 119.727 120.200 0.157 0.000 2.489 179 E HA 0.237 4.586 4.350 -0.001 0.000 0.204 179 E C -0.031 176.803 176.600 0.389 0.000 1.006 179 E CA 0.206 56.785 56.400 0.299 0.000 0.936 179 E CB 0.724 30.690 29.700 0.444 0.000 1.002 179 E HN 0.212 nan 8.360 nan 0.000 0.488 180 M N 1.351 121.123 119.600 0.287 0.000 2.386 180 M HA 0.462 4.942 4.480 -0.001 0.000 0.293 180 M C -1.086 175.352 176.300 0.231 0.000 1.120 180 M CA -0.403 55.058 55.300 0.268 0.000 0.909 180 M CB 2.887 35.648 32.600 0.268 0.000 1.661 180 M HN -0.153 nan 8.290 nan 0.000 0.452 181 I N 1.221 121.933 120.570 0.237 0.000 2.545 181 I HA 0.498 4.668 4.170 -0.001 0.000 0.292 181 I C -0.897 175.380 176.117 0.268 0.000 1.040 181 I CA -0.760 60.705 61.300 0.274 0.000 1.068 181 I CB 2.187 40.350 38.000 0.271 0.000 1.251 181 I HN 0.694 nan 8.210 nan 0.000 0.424 182 c N 4.553 123.268 118.600 0.192 0.000 2.365 182 c HA 0.940 5.510 4.570 -0.001 0.000 0.349 182 c C 0.339 174.542 174.090 0.188 0.000 1.191 182 c CA -0.202 56.224 56.329 0.161 0.000 2.114 182 c CB 0.990 43.519 42.510 0.032 0.000 2.367 182 c HN 0.877 nan 8.230 nan 0.000 0.530 183 A N 1.643 124.624 122.820 0.268 0.000 2.589 183 A HA 0.961 5.281 4.320 -0.001 0.000 0.296 183 A C -0.265 177.433 177.584 0.191 0.000 1.062 183 A CA 0.384 52.550 52.037 0.216 0.000 0.686 183 A CB 1.162 20.306 19.000 0.240 0.000 1.282 183 A HN 2.166 nan 8.150 nan 0.000 0.404 184 G N -0.134 108.723 108.800 0.095 0.000 2.288 184 G HA2 0.525 4.485 3.960 -0.001 0.000 0.227 184 G HA3 0.525 4.485 3.960 -0.001 0.000 0.227 184 G C 0.871 175.785 174.900 0.024 0.000 1.339 184 G CA 1.254 46.400 45.100 0.075 0.000 1.057 184 G HN 2.622 nan 8.290 nan 0.000 0.470 185 T N -2.774 111.772 114.554 -0.014 0.000 10.265 185 T HA 0.150 4.499 4.350 -0.001 0.000 0.414 185 T C 2.642 177.350 174.700 0.014 0.000 1.478 185 T CA 2.302 64.402 62.100 -0.000 0.000 2.460 185 T CB -1.815 67.054 68.868 0.001 0.000 2.923 185 T HN 3.129 nan 8.240 nan 0.000 1.128 186 G N 0.792 109.604 108.800 0.020 0.000 2.645 186 G HA2 0.293 4.253 3.960 -0.001 0.000 0.246 186 G HA3 0.293 4.253 3.960 -0.001 0.000 0.246 186 G C 1.207 176.127 174.900 0.033 0.000 1.322 186 G CA 1.003 46.127 45.100 0.040 0.000 0.898 186 G HN 2.467 nan 8.290 nan 0.000 0.573 187 G N -3.804 105.019 108.800 0.038 0.000 2.259 187 G HA2 0.166 4.125 3.960 -0.001 0.000 0.217 187 G HA3 0.166 4.125 3.960 -0.001 0.000 0.217 187 G C 0.299 175.218 174.900 0.032 0.000 1.001 187 G CA 1.038 46.157 45.100 0.030 0.000 0.627 187 G HN 2.135 nan 8.290 nan 0.000 0.501 188 V N 0.931 120.868 119.914 0.039 0.000 2.668 188 V HA 0.799 4.918 4.120 -0.001 0.000 0.304 188 V C -0.842 175.288 176.094 0.061 0.000 1.071 188 V CA -0.292 62.032 62.300 0.041 0.000 0.894 188 V CB 1.984 33.825 31.823 0.031 0.000 1.008 188 V HN 0.426 nan 8.190 nan 0.000 0.425 189 D N 1.282 121.722 120.400 0.066 0.000 2.755 189 D HA 0.399 5.038 4.640 -0.001 0.000 0.277 189 D C -0.447 175.906 176.300 0.088 0.000 1.261 189 D CA -0.085 53.971 54.000 0.094 0.000 0.759 189 D CB 2.276 43.125 40.800 0.082 0.000 1.279 189 D HN 0.687 nan 8.370 nan 0.000 0.420 190 T N -1.453 113.170 114.554 0.115 0.000 2.874 190 T HA 0.657 5.007 4.350 -0.001 0.000 0.281 190 T C 0.393 175.125 174.700 0.053 0.000 0.994 190 T CA -0.471 61.684 62.100 0.091 0.000 1.015 190 T CB 1.333 70.276 68.868 0.124 0.000 1.028 190 T HN 0.515 nan 8.240 nan 0.000 0.523 191 c N 0.783 119.415 118.600 0.054 0.000 3.335 191 c HA 0.635 5.205 4.570 -0.001 0.000 0.356 191 c C -0.763 173.361 174.090 0.056 0.000 1.570 191 c CA -0.665 55.688 56.329 0.041 0.000 1.271 191 c CB 1.513 44.043 42.510 0.032 0.000 1.873 191 c HN 1.142 nan 8.230 nan 0.000 0.439 192 Q N 0.923 120.750 119.800 0.044 0.000 2.262 192 Q HA 0.420 4.760 4.340 -0.001 0.000 0.298 192 Q C 0.786 176.834 176.000 0.080 0.000 1.083 192 Q CA 1.984 57.822 55.803 0.058 0.000 0.962 192 Q CB -0.059 28.698 28.738 0.031 0.000 1.104 192 Q HN 1.927 nan 8.270 nan 0.000 0.376 193 G N 4.019 112.889 108.800 0.117 0.000 2.195 193 G HA2 -0.201 3.758 3.960 -0.001 0.000 0.224 193 G HA3 -0.201 3.758 3.960 -0.001 0.000 0.224 193 G C 0.394 175.404 174.900 0.182 0.000 0.990 193 G CA 0.173 45.367 45.100 0.156 0.000 0.639 193 G HN 0.650 nan 8.290 nan 0.000 0.514 194 D N 0.834 121.325 120.400 0.151 0.000 2.354 194 D HA 0.204 4.844 4.640 -0.001 0.000 0.209 194 D C 1.371 177.758 176.300 0.145 0.000 1.015 194 D CA 0.607 54.698 54.000 0.152 0.000 0.867 194 D CB 0.159 41.030 40.800 0.118 0.000 0.933 194 D HN 0.324 nan 8.370 nan 0.000 0.520 195 S N -0.411 115.375 115.700 0.143 0.000 2.573 195 S HA 0.241 4.711 4.470 -0.001 0.000 0.297 195 S C 1.572 176.202 174.600 0.049 0.000 1.280 195 S CA 1.005 59.286 58.200 0.134 0.000 1.061 195 S CB 0.719 64.038 63.200 0.198 0.000 0.812 195 S HN 0.500 nan 8.310 nan 0.000 0.500 196 G N 2.392 111.210 108.800 0.031 0.000 2.253 196 G HA2 -0.208 3.751 3.960 -0.001 0.000 0.251 196 G HA3 -0.208 3.751 3.960 -0.001 0.000 0.251 196 G C 0.469 175.420 174.900 0.085 0.000 0.998 196 G CA 0.041 45.144 45.100 0.005 0.000 0.621 196 G HN 1.173 nan 8.290 nan 0.000 0.524 197 G N 1.324 110.202 108.800 0.129 0.000 2.614 197 G HA2 0.505 4.465 3.960 -0.001 0.000 0.239 197 G HA3 0.505 4.465 3.960 -0.001 0.000 0.239 197 G C -1.753 173.248 174.900 0.168 0.000 1.240 197 G CA 0.089 45.285 45.100 0.161 0.000 0.842 197 G HN 0.411 nan 8.290 nan 0.000 0.584 198 P HA 0.259 nan 4.420 nan 0.000 0.282 198 P C -0.660 176.755 177.300 0.192 0.000 1.249 198 P CA -0.470 62.734 63.100 0.173 0.000 0.806 198 P CB 1.528 33.304 31.700 0.126 0.000 0.984 199 M N 4.623 124.245 119.600 0.036 0.000 2.294 199 M HA 0.573 5.053 4.480 -0.001 0.000 0.335 199 M C -1.430 174.754 176.300 -0.193 0.000 1.079 199 M CA -0.696 54.458 55.300 -0.244 0.000 0.982 199 M CB 0.538 32.796 32.600 -0.571 0.000 1.651 199 M HN 0.339 nan 8.290 nan 0.000 0.437 200 F N 2.204 122.004 119.950 -0.251 0.000 2.685 200 F HA 0.896 5.423 4.527 0.000 0.000 0.315 200 F C -1.290 174.546 175.800 0.061 0.000 1.126 200 F CA -1.064 56.840 58.000 -0.160 0.000 0.950 200 F CB 1.199 40.043 39.000 -0.260 0.000 1.360 200 F HN 0.706 nan 8.300 nan 0.000 0.469 201 R N -0.239 120.513 120.500 0.421 0.000 2.762 201 R HA 0.541 4.881 4.340 -0.001 0.000 0.271 201 R C -1.682 174.926 176.300 0.512 0.000 1.038 201 R CA -1.404 55.006 56.100 0.517 0.000 0.906 201 R CB 0.922 31.464 30.300 0.404 0.000 1.259 201 R HN 0.359 nan 8.270 nan 0.000 0.457 202 K N 1.333 121.911 120.400 0.296 0.000 2.298 202 K HA 0.063 4.383 4.320 -0.001 0.000 0.280 202 K C -0.271 176.255 176.600 -0.123 0.000 1.032 202 K CA 0.058 56.334 56.287 -0.018 0.000 0.958 202 K CB 1.104 33.514 32.500 -0.149 0.000 0.978 202 K HN 0.756 nan 8.250 nan 0.000 0.472 203 D N 1.687 121.912 120.400 -0.291 0.000 2.373 203 D HA -0.037 4.603 4.640 -0.001 0.000 0.265 203 D C 0.844 177.097 176.300 -0.079 0.000 1.316 203 D CA 0.677 54.363 54.000 -0.522 0.000 1.005 203 D CB -0.870 39.498 40.800 -0.720 0.000 0.936 203 D HN 0.339 nan 8.370 nan 0.000 0.299 204 A N -0.108 122.703 122.820 -0.014 0.000 2.310 204 A HA -0.322 3.997 4.320 -0.001 0.000 0.349 204 A C 0.856 178.392 177.584 -0.080 0.000 1.507 204 A CA 2.249 54.264 52.037 -0.038 0.000 1.313 204 A CB -2.001 16.979 19.000 -0.034 0.000 0.720 204 A HN 0.677 nan 8.150 nan 0.000 0.373 205 D N -2.029 118.308 120.400 -0.106 0.000 2.870 205 D HA -0.145 4.494 4.640 -0.001 0.000 0.228 205 D C -0.108 176.036 176.300 -0.259 0.000 1.147 205 D CA 1.836 55.732 54.000 -0.174 0.000 0.757 205 D CB -1.182 39.533 40.800 -0.141 0.000 1.091 205 D HN 0.873 nan 8.370 nan 0.000 0.429 206 E N -0.810 119.256 120.200 -0.224 0.000 2.207 206 E HA 0.402 4.751 4.350 -0.001 0.000 0.270 206 E C -0.088 176.405 176.600 -0.179 0.000 0.927 206 E CA -0.952 55.312 56.400 -0.226 0.000 0.799 206 E CB 0.681 30.312 29.700 -0.115 0.000 1.172 206 E HN 0.176 nan 8.360 nan 0.000 0.404 207 W N 2.537 123.826 121.300 -0.017 0.000 2.264 207 W HA 0.226 4.885 4.660 -0.002 0.000 0.331 207 W C 0.222 176.650 176.519 -0.152 0.000 1.364 207 W CA -0.136 57.188 57.345 -0.035 0.000 1.253 207 W CB 0.331 29.754 29.460 -0.062 0.000 1.215 207 W HN 0.268 nan 8.180 nan 0.000 0.561 208 I N 2.522 123.180 120.570 0.147 0.000 2.647 208 I HA 0.161 4.330 4.170 -0.001 0.000 0.295 208 I C -0.645 175.481 176.117 0.016 0.000 1.078 208 I CA -1.026 60.257 61.300 -0.028 0.000 1.048 208 I CB 1.823 39.712 38.000 -0.185 0.000 1.239 208 I HN 0.361 nan 8.210 nan 0.000 0.421 209 Q N 5.301 125.074 119.800 -0.046 0.000 2.296 209 Q HA 0.336 4.675 4.340 -0.001 0.000 0.257 209 Q C -0.003 175.978 176.000 -0.032 0.000 0.942 209 Q CA -0.418 55.366 55.803 -0.032 0.000 0.939 209 Q CB 1.493 30.188 28.738 -0.071 0.000 1.198 209 Q HN 0.685 nan 8.270 nan 0.000 0.429 210 V N 0.684 120.541 119.914 -0.095 0.000 3.635 210 V HA 0.563 4.683 4.120 -0.001 0.000 0.266 210 V C 0.449 176.458 176.094 -0.143 0.000 1.316 210 V CA 0.633 62.848 62.300 -0.142 0.000 1.060 210 V CB 0.560 32.206 31.823 -0.294 0.000 0.820 210 V HN 0.594 nan 8.190 nan 0.000 0.447 211 G N -0.125 108.589 108.800 -0.144 0.000 2.672 211 G HA2 0.759 4.719 3.960 -0.001 0.000 0.292 211 G HA3 0.759 4.719 3.960 -0.001 0.000 0.292 211 G C -1.604 173.351 174.900 0.091 0.000 1.375 211 G CA -0.863 44.221 45.100 -0.027 0.000 0.890 211 G HN 0.184 nan 8.290 nan 0.000 0.476 212 I N 0.669 121.362 120.570 0.204 0.000 2.498 212 I HA 0.256 4.426 4.170 -0.001 0.000 0.290 212 I C -0.020 176.267 176.117 0.283 0.000 1.032 212 I CA -1.106 60.319 61.300 0.207 0.000 1.073 212 I CB 2.365 40.452 38.000 0.145 0.000 1.251 212 I HN 0.124 nan 8.210 nan 0.000 0.426 213 V N 5.005 125.080 119.914 0.268 0.000 2.509 213 V HA -0.030 4.089 4.120 -0.001 0.000 0.297 213 V C 0.820 176.960 176.094 0.077 0.000 1.014 213 V CA 0.794 63.157 62.300 0.104 0.000 1.127 213 V CB 0.711 32.613 31.823 0.132 0.000 0.925 213 V HN 0.983 nan 8.190 nan 0.000 0.480 214 S N 4.906 120.569 115.700 -0.063 0.000 3.334 214 S HA 0.370 4.839 4.470 -0.001 0.000 0.224 214 S C -0.102 174.590 174.600 0.153 0.000 0.959 214 S CA 0.027 58.329 58.200 0.170 0.000 0.815 214 S CB 0.576 63.892 63.200 0.194 0.000 0.861 214 S HN 0.882 nan 8.310 nan 0.000 0.596 215 W N -0.179 120.991 121.300 -0.218 0.000 2.959 215 W HA 0.634 5.292 4.660 -0.002 0.000 0.358 215 W C -0.391 175.992 176.519 -0.226 0.000 1.228 215 W CA -0.456 56.745 57.345 -0.240 0.000 1.183 215 W CB 0.266 29.561 29.460 -0.274 0.000 1.467 215 W HN 0.543 nan 8.180 nan 0.000 0.578 216 G N -0.234 108.629 108.800 0.104 0.000 2.490 216 G HA2 0.492 4.452 3.960 -0.001 0.000 0.308 216 G HA3 0.492 4.452 3.960 -0.001 0.000 0.308 216 G C -2.816 172.263 174.900 0.298 0.000 1.286 216 G CA -0.736 44.379 45.100 0.025 0.000 0.825 216 G HN 0.957 nan 8.290 nan 0.000 0.479 220 c N -0.322 118.241 118.600 -0.063 0.000 2.551 220 c HA 0.762 5.332 4.570 -0.001 0.000 0.332 220 c C 1.050 175.155 174.090 0.026 0.000 1.139 220 c CA 0.526 56.855 56.329 0.001 0.000 1.328 220 c CB 0.306 42.816 42.510 0.000 0.000 1.903 220 c HN 2.545 nan 8.230 nan 0.000 0.459 221 A N 2.110 124.967 122.820 0.062 0.000 2.899 221 A HA -0.213 4.106 4.320 -0.001 0.000 0.257 221 A C 1.179 178.810 177.584 0.079 0.000 1.335 221 A CA 1.692 53.770 52.037 0.067 0.000 0.924 221 A CB -1.602 17.426 19.000 0.046 0.000 1.105 221 A HN 0.940 nan 8.150 nan 0.000 0.765 222 R N -1.249 119.319 120.500 0.115 0.000 0.619 222 R HA 0.377 4.716 4.340 -0.001 0.000 0.051 222 R C 2.116 178.530 176.300 0.189 0.000 0.553 222 R CA 0.490 56.688 56.100 0.163 0.000 2.162 222 R CB -0.678 29.759 30.300 0.227 0.000 0.537 222 R HN 1.404 nan 8.270 nan 0.000 0.796 223 G N -0.025 108.693 108.800 -0.137 0.000 2.355 223 G HA2 -0.302 3.658 3.960 -0.001 0.000 0.264 223 G HA3 -0.302 3.658 3.960 -0.001 0.000 0.264 223 G C -0.132 174.383 174.900 -0.641 0.000 1.002 223 G CA 1.593 46.440 45.100 -0.422 0.000 0.655 223 G HN 0.472 nan 8.290 nan 0.000 0.567 224 Y N 1.068 121.328 120.300 -0.067 0.000 2.749 224 Y HA 0.473 5.024 4.550 0.003 0.000 0.343 224 Y C -2.064 173.861 175.900 0.041 0.000 1.015 224 Y CA -2.499 55.562 58.100 -0.066 0.000 1.270 224 Y CB 1.518 40.057 38.460 0.131 0.000 1.097 224 Y HN -0.005 nan 8.280 nan 0.000 0.571 225 P HA 0.128 nan 4.420 nan 0.000 0.272 225 P C 0.626 178.042 177.300 0.193 0.000 1.240 225 P CA -0.230 62.953 63.100 0.139 0.000 0.791 225 P CB 0.909 32.654 31.700 0.076 0.000 0.978 226 G N -0.138 108.751 108.800 0.148 0.000 2.503 226 G HA2 0.440 4.399 3.960 -0.001 0.000 0.257 226 G HA3 0.440 4.399 3.960 -0.001 0.000 0.257 226 G C -0.818 173.967 174.900 -0.192 0.000 1.214 226 G CA -0.319 44.753 45.100 -0.047 0.000 0.839 226 G HN 0.341 nan 8.290 nan 0.000 0.559 227 V N 1.420 120.947 119.914 -0.645 0.000 2.513 227 V HA 0.495 4.615 4.120 -0.001 0.000 0.299 227 V C -0.966 174.694 176.094 -0.723 0.000 1.035 227 V CA -0.632 61.262 62.300 -0.676 0.000 0.889 227 V CB 1.103 32.049 31.823 -1.461 0.000 0.988 227 V HN 0.655 nan 8.190 nan 0.000 0.440 228 Y N 0.472 120.701 120.300 -0.118 0.000 2.499 228 Y HA 0.457 5.006 4.550 -0.002 0.000 0.347 228 Y C 0.808 176.758 175.900 0.083 0.000 0.987 228 Y CA -0.899 57.197 58.100 -0.007 0.000 1.044 228 Y CB 1.938 40.384 38.460 -0.023 0.000 1.245 228 Y HN 0.561 nan 8.280 nan 0.000 0.461 229 T N 1.700 116.414 114.554 0.267 0.000 2.867 229 T HA -0.020 4.330 4.350 -0.001 0.000 0.297 229 T C 0.020 174.907 174.700 0.312 0.000 0.989 229 T CA -0.189 62.094 62.100 0.305 0.000 1.159 229 T CB 0.118 69.131 68.868 0.242 0.000 0.928 229 T HN 0.538 nan 8.240 nan 0.000 0.538 230 E N 3.442 123.867 120.200 0.375 0.000 1.932 230 E HA 0.159 4.509 4.350 -0.001 0.000 0.275 230 E C 0.848 177.610 176.600 0.271 0.000 1.159 230 E CA -0.398 56.156 56.400 0.255 0.000 0.905 230 E CB 0.102 29.922 29.700 0.199 0.000 1.059 230 E HN 0.435 nan 8.360 nan 0.000 0.400 231 V N 3.509 123.534 119.914 0.184 0.000 2.343 231 V HA -0.304 3.815 4.120 -0.001 0.000 0.247 231 V C 2.316 178.461 176.094 0.085 0.000 1.051 231 V CA 2.165 64.560 62.300 0.157 0.000 1.036 231 V CB -0.571 31.291 31.823 0.065 0.000 0.654 231 V HN 0.821 nan 8.190 nan 0.000 0.451 232 S N -0.665 115.058 115.700 0.039 0.000 2.402 232 S HA -0.269 4.201 4.470 -0.001 0.000 0.233 232 S C 1.871 176.431 174.600 -0.067 0.000 1.030 232 S CA 2.109 60.308 58.200 -0.002 0.000 1.003 232 S CB -0.851 62.353 63.200 0.008 0.000 0.813 232 S HN 0.573 nan 8.310 nan 0.000 0.477 233 T N 0.883 115.349 114.554 -0.147 0.000 2.904 233 T HA 0.167 4.517 4.350 -0.001 0.000 0.267 233 T C 0.793 175.218 174.700 -0.458 0.000 1.059 233 T CA 1.105 62.986 62.100 -0.365 0.000 1.137 233 T CB -0.381 68.135 68.868 -0.585 0.000 0.879 233 T HN 0.587 nan 8.240 nan 0.000 0.467 234 F N 0.267 120.174 119.950 -0.072 0.000 2.695 234 F HA 0.466 4.993 4.527 -0.001 0.000 0.303 234 F C 2.164 177.766 175.800 -0.331 0.000 1.091 234 F CA -0.386 57.492 58.000 -0.203 0.000 1.300 234 F CB -0.111 38.678 39.000 -0.350 0.000 1.071 234 F HN 0.050 nan 8.300 nan 0.000 0.578 235 A N 0.348 123.119 122.820 -0.083 0.000 1.908 235 A HA -0.255 4.065 4.320 -0.001 0.000 0.218 235 A C 2.410 179.930 177.584 -0.108 0.000 1.181 235 A CA 2.347 54.322 52.037 -0.103 0.000 0.627 235 A CB -1.013 17.967 19.000 -0.033 0.000 0.818 235 A HN 0.387 nan 8.150 nan 0.000 0.445 236 S N -0.213 115.444 115.700 -0.071 0.000 2.387 236 S HA 0.140 4.610 4.470 -0.001 0.000 0.226 236 S C 2.105 176.670 174.600 -0.057 0.000 1.026 236 S CA 1.252 59.426 58.200 -0.044 0.000 0.972 236 S CB -0.537 62.654 63.200 -0.016 0.000 0.814 236 S HN 0.894 nan 8.310 nan 0.000 0.477 237 A N 1.731 124.512 122.820 -0.064 0.000 1.930 237 A HA 0.146 4.465 4.320 -0.001 0.000 0.217 237 A C 2.183 179.619 177.584 -0.246 0.000 1.175 237 A CA 1.295 53.312 52.037 -0.033 0.000 0.627 237 A CB -0.787 18.313 19.000 0.167 0.000 0.815 237 A HN 0.609 nan 8.150 nan 0.000 0.443 238 I N -0.269 119.952 120.570 -0.581 0.000 2.179 238 I HA -0.287 3.883 4.170 -0.001 0.000 0.242 238 I C 2.988 178.866 176.117 -0.398 0.000 1.088 238 I CA 1.150 61.980 61.300 -0.784 0.000 1.357 238 I CB -0.330 37.138 38.000 -0.887 0.000 1.051 238 I HN 0.353 nan 8.210 nan 0.000 0.409 239 A N -0.225 122.473 122.820 -0.204 0.000 1.902 239 A HA -0.243 4.077 4.320 -0.001 0.000 0.217 239 A C 2.492 180.081 177.584 0.009 0.000 1.181 239 A CA 2.205 54.240 52.037 -0.003 0.000 0.623 239 A CB -0.843 18.197 19.000 0.066 0.000 0.818 239 A HN 0.434 nan 8.150 nan 0.000 0.443 240 S N -0.240 115.454 115.700 -0.011 0.000 2.368 240 S HA -0.013 4.457 4.470 -0.001 0.000 0.224 240 S C 2.151 176.775 174.600 0.040 0.000 1.029 240 S CA 1.572 59.786 58.200 0.024 0.000 0.988 240 S CB -0.479 62.740 63.200 0.032 0.000 0.838 240 S HN 0.828 nan 8.310 nan 0.000 0.462 241 A N 1.381 124.225 122.820 0.040 0.000 1.898 241 A HA 0.296 4.615 4.320 -0.001 0.000 0.216 241 A C 2.495 180.113 177.584 0.057 0.000 1.181 241 A CA 1.692 53.783 52.037 0.090 0.000 0.620 241 A CB -1.397 17.734 19.000 0.219 0.000 0.819 241 A HN 0.844 nan 8.150 nan 0.000 0.442 242 A N -0.310 122.517 122.820 0.011 0.000 1.972 242 A HA -0.155 4.164 4.320 -0.001 0.000 0.219 242 A C 2.190 179.825 177.584 0.085 0.000 1.169 242 A CA 1.460 53.525 52.037 0.048 0.000 0.635 242 A CB -0.444 18.608 19.000 0.088 0.000 0.810 242 A HN 0.539 nan 8.150 nan 0.000 0.446 243 R N -0.615 119.930 120.500 0.074 0.000 2.189 243 R HA -0.079 4.260 4.340 -0.001 0.000 0.223 243 R C 2.088 178.419 176.300 0.052 0.000 1.092 243 R CA 1.573 57.712 56.100 0.064 0.000 0.989 243 R CB -0.397 29.936 30.300 0.055 0.000 0.876 243 R HN 0.736 nan 8.270 nan 0.000 0.457 244 T N -1.742 112.843 114.554 0.051 0.000 3.148 244 T HA 0.078 4.427 4.350 -0.001 0.000 0.253 244 T C 0.740 175.464 174.700 0.040 0.000 1.134 244 T CA 0.061 62.187 62.100 0.043 0.000 1.051 244 T CB 0.072 68.967 68.868 0.045 0.000 0.959 244 T HN -0.153 nan 8.240 nan 0.000 0.525 245 L N 0.000 121.251 121.223 0.047 0.000 2.949 245 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 245 L CA 0.000 54.865 54.840 0.043 0.000 0.813 245 L CB 0.000 42.090 42.059 0.051 0.000 0.961 245 L HN 0.000 nan 8.230 nan 0.000 0.502