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 3hi4_1_B DATA FIRST_RESID 1 DATA SEQUENCE STFVAKDGTQ IYFKDWGSGK PVLFSHGWPL DADMWEYQME YLSSRGYRTI DATA SEQUENCE AFDRRGFGRS DQPWTGNDYD TFADDIAQLI EHLDLKEVTL VGFSMGGGDV DATA SEQUENCE ARYIARHGSA RVAGLVLLGA VTPLFGQKPD YPQGVPLDVF ARFKTELLKD DATA SEQUENCE RAQFISDFNA PFYGINKGQV VSQGVQTQTL QIALLASLKA TVDCVTAFAE DATA SEQUENCE TDFRPDMAKI DVPTLVIHGD GDQIVPFETT GKVAAELIKG AELKVYKDAP DATA SEQUENCE HGFAVTHAQQ LNEDLLAFLK R VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.189 174.600 -0.684 0.000 1.055 1 S CA 0.000 57.730 58.200 -0.783 0.000 1.107 1 S CB 0.000 62.458 63.200 -1.237 0.000 0.593 2 T N -0.133 114.310 114.554 -0.185 0.000 2.896 2 T HA 0.893 5.243 4.350 -0.000 0.000 0.297 2 T C -1.016 173.879 174.700 0.324 0.000 1.108 2 T CA -0.895 61.256 62.100 0.085 0.000 1.004 2 T CB 1.404 70.308 68.868 0.060 0.000 1.159 2 T HN 0.876 nan 8.240 nan 0.000 0.499 3 F N -0.658 119.350 119.950 0.096 0.000 2.629 3 F HA 0.874 5.400 4.527 -0.000 0.000 0.316 3 F C -1.802 174.006 175.800 0.013 0.000 1.081 3 F CA -1.567 56.387 58.000 -0.076 0.000 0.954 3 F CB 1.224 39.827 39.000 -0.662 0.000 1.337 3 F HN 0.466 nan 8.300 nan 0.000 0.474 4 V N 2.450 122.439 119.914 0.124 0.000 2.417 4 V HA 0.765 4.884 4.120 -0.000 0.000 0.291 4 V C 0.402 176.573 176.094 0.128 0.000 1.024 4 V CA -0.498 61.814 62.300 0.020 0.000 0.861 4 V CB 0.678 32.554 31.823 0.088 0.000 0.985 4 V HN 1.195 nan 8.190 nan 0.000 0.436 5 A N 4.369 127.197 122.820 0.014 0.000 2.249 5 A HA 0.421 4.741 4.320 -0.000 0.000 0.281 5 A C 1.432 179.082 177.584 0.110 0.000 1.127 5 A CA 0.127 52.241 52.037 0.128 0.000 0.833 5 A CB 0.308 19.347 19.000 0.064 0.000 1.140 5 A HN 0.996 nan 8.150 nan 0.000 0.502 6 K N -0.385 120.082 120.400 0.111 0.000 2.147 6 K HA -0.178 4.142 4.320 -0.000 0.000 0.205 6 K C 0.455 177.096 176.600 0.068 0.000 1.049 6 K CA 1.988 58.327 56.287 0.087 0.000 0.936 6 K CB -0.257 32.292 32.500 0.081 0.000 0.722 6 K HN 0.688 nan 8.250 nan 0.000 0.446 7 D N -0.622 119.816 120.400 0.063 0.000 2.324 7 D HA 0.072 4.712 4.640 -0.000 0.000 0.235 7 D C 1.057 177.386 176.300 0.048 0.000 1.095 7 D CA 0.651 54.683 54.000 0.053 0.000 0.871 7 D CB 0.374 41.205 40.800 0.053 0.000 0.906 7 D HN 0.524 nan 8.370 nan 0.000 0.522 8 G N -0.715 108.113 108.800 0.046 0.000 2.194 8 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.236 8 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.236 8 G C 0.383 175.295 174.900 0.019 0.000 0.987 8 G CA 0.148 45.270 45.100 0.037 0.000 0.635 8 G HN 0.429 nan 8.290 nan 0.000 0.520 9 T N 1.688 116.247 114.554 0.009 0.000 2.799 9 T HA 0.410 4.759 4.350 -0.000 0.000 0.296 9 T C 0.398 175.046 174.700 -0.086 0.000 0.947 9 T CA 0.377 62.468 62.100 -0.013 0.000 1.141 9 T CB 1.364 70.234 68.868 0.004 0.000 0.891 9 T HN 0.497 nan 8.240 nan 0.000 0.533 10 Q N 3.896 123.655 119.800 -0.068 0.000 2.288 10 Q HA 0.404 4.744 4.340 -0.000 0.000 0.258 10 Q C -0.976 174.936 176.000 -0.146 0.000 0.957 10 Q CA -0.182 55.554 55.803 -0.110 0.000 0.919 10 Q CB 0.412 29.134 28.738 -0.026 0.000 1.185 10 Q HN 0.634 nan 8.270 nan 0.000 0.408 11 I N 4.636 125.007 120.570 -0.333 0.000 2.418 11 I HA 0.197 4.367 4.170 -0.000 0.000 0.287 11 I C -0.979 175.145 176.117 0.012 0.000 1.008 11 I CA -0.979 60.170 61.300 -0.252 0.000 1.104 11 I CB 1.284 38.895 38.000 -0.648 0.000 1.264 11 I HN 0.678 nan 8.210 nan 0.000 0.438 12 Y N 8.611 128.964 120.300 0.087 0.000 2.346 12 Y HA 0.492 5.042 4.550 -0.000 0.000 0.330 12 Y C -0.784 175.319 175.900 0.337 0.000 1.178 12 Y CA -0.220 57.962 58.100 0.137 0.000 1.331 12 Y CB 0.640 39.142 38.460 0.071 0.000 1.253 12 Y HN 0.410 nan 8.280 nan 0.000 0.529 13 F N 2.547 122.172 119.950 -0.542 0.000 2.662 13 F HA 0.714 5.241 4.527 -0.000 0.000 0.312 13 F C -1.991 173.488 175.800 -0.536 0.000 1.113 13 F CA -1.657 56.167 58.000 -0.294 0.000 0.951 13 F CB 1.336 40.377 39.000 0.068 0.000 1.344 13 F HN 0.294 nan 8.300 nan 0.000 0.462 14 K N 0.854 121.154 120.400 -0.167 0.000 2.207 14 K HA 0.476 4.796 4.320 -0.000 0.000 0.255 14 K C -1.858 174.724 176.600 -0.029 0.000 0.941 14 K CA -0.913 55.209 56.287 -0.274 0.000 0.825 14 K CB 2.040 34.238 32.500 -0.503 0.000 1.119 14 K HN 0.680 nan 8.250 nan 0.000 0.430 15 D N 2.410 122.844 120.400 0.057 0.000 2.402 15 D HA 0.232 4.872 4.640 -0.000 0.000 0.252 15 D C -1.478 175.044 176.300 0.369 0.000 1.294 15 D CA -0.405 53.738 54.000 0.238 0.000 0.948 15 D CB 0.610 41.634 40.800 0.375 0.000 1.202 15 D HN 0.316 nan 8.370 nan 0.000 0.561 16 W N 3.289 124.664 121.300 0.124 0.000 2.632 16 W HA 0.656 5.315 4.660 -0.000 0.000 0.328 16 W C 0.940 177.515 176.519 0.094 0.000 1.044 16 W CA -0.431 56.969 57.345 0.093 0.000 1.225 16 W CB 1.237 30.750 29.460 0.088 0.000 1.396 16 W HN 0.676 nan 8.180 nan 0.000 0.499 17 G N 1.463 110.419 108.800 0.260 0.000 2.642 17 G HA2 0.124 4.084 3.960 -0.000 0.000 0.231 17 G HA3 0.124 4.084 3.960 -0.000 0.000 0.231 17 G C -0.435 174.542 174.900 0.128 0.000 1.338 17 G CA -0.159 45.038 45.100 0.160 0.000 0.883 17 G HN 1.298 nan 8.290 nan 0.000 0.570 18 S N -1.390 114.363 115.700 0.088 0.000 2.607 18 S HA 1.080 5.550 4.470 -0.000 0.000 0.273 18 S C 0.361 174.973 174.600 0.021 0.000 1.148 18 S CA 0.615 58.849 58.200 0.057 0.000 0.833 18 S CB 1.658 64.877 63.200 0.033 0.000 1.130 18 S HN 3.196 nan 8.310 nan 0.000 0.470 19 G N 0.811 109.613 108.800 0.004 0.000 2.373 19 G HA2 0.108 4.068 3.960 -0.000 0.000 0.634 19 G HA3 0.108 4.068 3.960 -0.000 0.000 0.634 19 G C -1.642 173.268 174.900 0.017 0.000 1.267 19 G CA -1.102 43.970 45.100 -0.046 0.000 1.008 19 G HN 0.771 nan 8.290 nan 0.000 0.497 20 K N 1.359 121.771 120.400 0.021 0.000 2.484 20 K HA 0.240 4.560 4.320 -0.000 0.000 0.280 20 K C -2.215 174.492 176.600 0.178 0.000 1.013 20 K CA -0.663 55.688 56.287 0.106 0.000 1.029 20 K CB 1.009 33.601 32.500 0.154 0.000 0.902 20 K HN 0.347 nan 8.250 nan 0.000 0.481 21 P HA 0.184 nan 4.420 nan 0.000 0.284 21 P C -0.653 176.666 177.300 0.031 0.000 1.253 21 P CA -0.513 62.634 63.100 0.078 0.000 0.800 21 P CB 0.960 32.675 31.700 0.025 0.000 0.961 22 V N 4.553 124.464 119.914 -0.005 0.000 2.444 22 V HA 0.375 4.495 4.120 -0.000 0.000 0.294 22 V C 0.100 176.019 176.094 -0.292 0.000 1.022 22 V CA -0.644 61.535 62.300 -0.203 0.000 0.850 22 V CB 1.643 33.313 31.823 -0.254 0.000 0.992 22 V HN 0.458 nan 8.190 nan 0.000 0.426 23 L N 5.459 126.454 121.223 -0.380 0.000 2.325 23 L HA 0.690 5.030 4.340 -0.000 0.000 0.281 23 L C -1.362 175.259 176.870 -0.414 0.000 1.004 23 L CA -0.239 54.451 54.840 -0.251 0.000 0.823 23 L CB 1.126 43.088 42.059 -0.161 0.000 1.236 23 L HN 0.497 nan 8.230 nan 0.000 0.415 24 F N 2.900 122.643 119.950 -0.345 0.000 2.443 24 F HA 0.450 4.977 4.527 -0.000 0.000 0.335 24 F C 0.440 175.991 175.800 -0.416 0.000 1.104 24 F CA -0.345 57.213 58.000 -0.737 0.000 1.013 24 F CB 2.130 40.191 39.000 -1.565 0.000 1.136 24 F HN 0.364 nan 8.300 nan 0.000 0.470 25 S N 2.655 118.356 115.700 0.002 0.000 2.640 25 S HA 0.395 4.864 4.470 -0.000 0.000 0.320 25 S C -0.761 174.060 174.600 0.368 0.000 1.097 25 S CA -0.778 57.465 58.200 0.072 0.000 1.092 25 S CB -0.216 63.101 63.200 0.194 0.000 0.988 25 S HN 0.717 nan 8.310 nan 0.000 0.470 26 H N 2.573 121.814 119.070 0.285 0.000 2.544 26 H HA 0.755 5.311 4.556 -0.000 0.000 0.365 26 H C 0.855 176.245 175.328 0.103 0.000 1.268 26 H CA -0.143 56.059 56.048 0.258 0.000 1.400 26 H CB 0.140 29.874 29.762 -0.048 0.000 1.538 26 H HN 0.611 nan 8.280 nan 0.000 0.597 27 G N -0.930 108.068 108.800 0.330 0.000 2.568 27 G HA2 0.239 4.199 3.960 -0.000 0.000 0.293 27 G HA3 0.239 4.199 3.960 -0.000 0.000 0.293 27 G C -1.384 173.691 174.900 0.291 0.000 1.347 27 G CA -1.208 44.022 45.100 0.217 0.000 1.039 27 G HN 0.762 nan 8.290 nan 0.000 0.523 28 W N 0.881 122.215 121.300 0.056 0.000 2.313 28 W HA 0.566 5.225 4.660 -0.000 0.000 0.328 28 W C -1.936 174.643 176.519 0.100 0.000 1.197 28 W CA -2.160 55.204 57.345 0.031 0.000 1.235 28 W CB 1.701 31.279 29.460 0.197 0.000 1.158 28 W HN 0.243 nan 8.180 nan 0.000 0.578 29 P HA 0.217 nan 4.420 nan 0.000 0.207 29 P C -0.776 176.355 177.300 -0.282 0.000 1.873 29 P CA 0.147 62.805 63.100 -0.737 0.000 1.100 29 P CB 0.238 31.189 31.700 -1.249 0.000 1.831 30 L N 0.818 121.898 121.223 -0.238 0.000 2.836 30 L HA 0.670 5.010 4.340 -0.000 0.000 0.216 30 L C 0.567 177.056 176.870 -0.635 0.000 1.861 30 L CA -0.687 53.968 54.840 -0.308 0.000 2.145 30 L CB 0.403 42.316 42.059 -0.244 0.000 2.671 30 L HN 0.175 nan 8.230 nan 0.000 0.594 31 D N -2.245 117.661 120.400 -0.823 0.000 2.851 31 D HA 0.216 4.855 4.640 -0.000 0.000 0.339 31 D C 0.137 176.092 176.300 -0.575 0.000 1.347 31 D CA -0.004 53.400 54.000 -0.993 0.000 0.888 31 D CB 0.786 41.360 40.800 -0.377 0.000 1.431 31 D HN 0.403 nan 8.370 nan 0.000 0.509 32 A N -0.326 122.372 122.820 -0.203 0.000 2.076 32 A HA -0.144 4.175 4.320 -0.000 0.000 0.220 32 A C 1.292 178.861 177.584 -0.026 0.000 1.160 32 A CA 1.992 54.057 52.037 0.046 0.000 0.653 32 A CB -0.894 18.188 19.000 0.136 0.000 0.801 32 A HN 0.511 nan 8.150 nan 0.000 0.455 33 D N 0.076 120.407 120.400 -0.116 0.000 2.264 33 D HA -0.166 4.474 4.640 -0.000 0.000 0.208 33 D C 1.942 178.141 176.300 -0.168 0.000 0.966 33 D CA 1.534 55.463 54.000 -0.118 0.000 0.864 33 D CB -0.509 40.228 40.800 -0.104 0.000 0.933 33 D HN 0.804 nan 8.370 nan 0.000 0.499 34 M N -2.390 117.033 119.600 -0.295 0.000 2.435 34 M HA -0.073 4.407 4.480 -0.000 0.000 0.262 34 M C 1.039 177.049 176.300 -0.483 0.000 1.065 34 M CA 1.230 56.275 55.300 -0.424 0.000 1.076 34 M CB -0.506 31.703 32.600 -0.650 0.000 1.403 34 M HN -0.028 nan 8.290 nan 0.000 0.454 35 W N 1.935 123.093 121.300 -0.237 0.000 3.278 35 W HA 0.160 4.819 4.660 -0.000 0.000 0.308 35 W C 1.946 178.264 176.519 -0.335 0.000 1.253 35 W CA -0.049 57.067 57.345 -0.383 0.000 1.759 35 W CB 0.034 29.107 29.460 -0.646 0.000 1.093 35 W HN 0.431 nan 8.180 nan 0.000 0.648 36 E N -0.257 119.908 120.200 -0.057 0.000 2.153 36 E HA -0.255 4.094 4.350 -0.000 0.000 0.194 36 E C 1.099 177.658 176.600 -0.069 0.000 0.988 36 E CA 1.303 57.639 56.400 -0.107 0.000 0.811 36 E CB -0.882 28.715 29.700 -0.172 0.000 0.746 36 E HN 0.383 nan 8.360 nan 0.000 0.466 37 Y N 1.255 121.596 120.300 0.068 0.000 2.286 37 Y HA -0.066 4.484 4.550 -0.000 0.000 0.293 37 Y C 2.459 178.440 175.900 0.135 0.000 1.124 37 Y CA 1.168 59.330 58.100 0.102 0.000 1.178 37 Y CB -0.099 38.391 38.460 0.049 0.000 1.010 37 Y HN 0.004 nan 8.280 nan 0.000 0.536 38 Q N -0.262 119.664 119.800 0.211 0.000 2.079 38 Q HA -0.144 4.196 4.340 -0.000 0.000 0.200 38 Q C 2.218 178.330 176.000 0.185 0.000 0.974 38 Q CA 1.609 57.516 55.803 0.173 0.000 0.840 38 Q CB -0.343 28.456 28.738 0.101 0.000 0.898 38 Q HN 0.512 nan 8.270 nan 0.000 0.430 39 M N -0.083 119.541 119.600 0.040 0.000 2.086 39 M HA -0.167 4.313 4.480 -0.000 0.000 0.261 39 M C 2.119 178.657 176.300 0.398 0.000 1.067 39 M CA 1.335 56.734 55.300 0.166 0.000 1.116 39 M CB -0.252 32.321 32.600 -0.045 0.000 1.348 39 M HN 0.169 nan 8.290 nan 0.000 0.407 40 E N 0.144 120.582 120.200 0.396 0.000 2.077 40 E HA -0.219 4.131 4.350 -0.000 0.000 0.193 40 E C 1.890 178.664 176.600 0.290 0.000 0.989 40 E CA 1.490 58.080 56.400 0.317 0.000 0.800 40 E CB -0.295 29.527 29.700 0.204 0.000 0.746 40 E HN 0.564 nan 8.360 nan 0.000 0.452 41 Y N 0.933 121.351 120.300 0.196 0.000 2.165 41 Y HA -0.190 4.360 4.550 -0.000 0.000 0.286 41 Y C 2.296 178.314 175.900 0.197 0.000 1.155 41 Y CA 1.775 59.982 58.100 0.179 0.000 1.164 41 Y CB -0.141 38.425 38.460 0.176 0.000 0.978 41 Y HN 0.003 nan 8.280 nan 0.000 0.513 42 L N -1.634 119.834 121.223 0.408 0.000 2.162 42 L HA -0.127 4.212 4.340 -0.000 0.000 0.205 42 L C 2.367 179.445 176.870 0.346 0.000 1.086 42 L CA 1.091 56.153 54.840 0.369 0.000 0.778 42 L CB -0.453 41.817 42.059 0.352 0.000 0.928 42 L HN 0.022 nan 8.230 nan 0.000 0.446 43 S N -0.922 114.962 115.700 0.306 0.000 2.489 43 S HA -0.064 4.405 4.470 -0.000 0.000 0.228 43 S C 1.974 176.656 174.600 0.137 0.000 0.995 43 S CA 0.654 59.007 58.200 0.255 0.000 0.934 43 S CB 0.073 63.461 63.200 0.313 0.000 0.771 43 S HN 0.283 nan 8.310 nan 0.000 0.522 44 S N 0.964 116.719 115.700 0.093 0.000 2.561 44 S HA 0.162 4.632 4.470 -0.000 0.000 0.225 44 S C 1.117 175.712 174.600 -0.008 0.000 0.977 44 S CA 0.331 58.540 58.200 0.016 0.000 0.926 44 S CB 0.091 63.275 63.200 -0.025 0.000 0.769 44 S HN 0.363 nan 8.310 nan 0.000 0.533 45 R N 0.128 120.654 120.500 0.043 0.000 2.690 45 R HA 0.290 4.630 4.340 -0.000 0.000 0.419 45 R C 0.789 177.118 176.300 0.049 0.000 1.090 45 R CA 0.180 56.303 56.100 0.039 0.000 1.064 45 R CB 0.750 31.058 30.300 0.014 0.000 1.391 45 R HN 0.275 nan 8.270 nan 0.000 0.586 46 G N 0.422 109.211 108.800 -0.019 0.000 2.137 46 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.237 46 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.237 46 G C -0.458 174.196 174.900 -0.410 0.000 1.002 46 G CA -0.136 44.851 45.100 -0.190 0.000 0.702 46 G HN 0.279 nan 8.290 nan 0.000 0.515 47 Y N -0.816 119.529 120.300 0.075 0.000 2.487 47 Y HA 0.682 5.231 4.550 -0.000 0.000 0.337 47 Y C 0.795 176.765 175.900 0.116 0.000 1.076 47 Y CA -1.165 56.990 58.100 0.091 0.000 1.115 47 Y CB 1.217 39.744 38.460 0.113 0.000 1.235 47 Y HN 0.143 nan 8.280 nan 0.000 0.468 48 R N 1.669 122.320 120.500 0.251 0.000 2.202 48 R HA 0.330 4.670 4.340 -0.000 0.000 0.334 48 R C -0.906 175.538 176.300 0.241 0.000 1.036 48 R CA -0.290 55.940 56.100 0.217 0.000 0.878 48 R CB 0.347 30.736 30.300 0.149 0.000 1.067 48 R HN 0.844 nan 8.270 nan 0.000 0.457 49 T N 2.520 117.243 114.554 0.281 0.000 2.771 49 T HA 0.532 4.882 4.350 -0.000 0.000 0.281 49 T C 0.033 174.840 174.700 0.178 0.000 0.982 49 T CA -0.749 61.520 62.100 0.282 0.000 0.978 49 T CB 1.025 70.115 68.868 0.370 0.000 0.930 49 T HN 0.401 nan 8.240 nan 0.000 0.447 50 I N 2.362 123.028 120.570 0.161 0.000 2.465 50 I HA 0.709 4.879 4.170 -0.000 0.000 0.291 50 I C -0.135 176.073 176.117 0.152 0.000 1.014 50 I CA -0.906 60.469 61.300 0.124 0.000 1.093 50 I CB 2.017 40.066 38.000 0.082 0.000 1.267 50 I HN 0.994 nan 8.210 nan 0.000 0.431 51 A N 5.973 128.867 122.820 0.123 0.000 2.427 51 A HA 0.849 5.169 4.320 -0.000 0.000 0.298 51 A C -1.056 176.685 177.584 0.261 0.000 1.036 51 A CA -0.475 51.637 52.037 0.125 0.000 0.701 51 A CB 0.944 19.941 19.000 -0.004 0.000 1.250 51 A HN 0.603 nan 8.150 nan 0.000 0.412 52 F N 0.058 120.166 119.950 0.264 0.000 2.541 52 F HA 0.817 5.344 4.527 -0.000 0.000 0.331 52 F C -0.738 175.305 175.800 0.405 0.000 1.057 52 F CA -1.281 56.922 58.000 0.339 0.000 0.975 52 F CB 1.051 40.230 39.000 0.297 0.000 1.246 52 F HN 0.329 nan 8.300 nan 0.000 0.484 53 D N 1.777 122.470 120.400 0.488 0.000 2.280 53 D HA 0.223 4.863 4.640 -0.000 0.000 0.243 53 D C -0.062 176.602 176.300 0.607 0.000 1.129 53 D CA -0.319 53.920 54.000 0.398 0.000 0.848 53 D CB 1.413 42.397 40.800 0.306 0.000 1.107 53 D HN 0.635 nan 8.370 nan 0.000 0.471 54 R N 1.754 122.645 120.500 0.652 0.000 2.811 54 R HA 0.030 4.370 4.340 -0.000 0.000 0.265 54 R C 0.431 177.028 176.300 0.495 0.000 1.026 54 R CA -0.488 55.921 56.100 0.514 0.000 1.142 54 R CB 0.667 30.971 30.300 0.007 0.000 1.027 54 R HN 0.469 nan 8.270 nan 0.000 0.465 55 R N 1.715 122.448 120.500 0.388 0.000 2.570 55 R HA 0.175 4.514 4.340 -0.000 0.000 0.277 55 R C 0.580 177.069 176.300 0.315 0.000 1.039 55 R CA 0.369 56.648 56.100 0.299 0.000 1.065 55 R CB 0.312 30.780 30.300 0.280 0.000 0.964 55 R HN 0.869 nan 8.270 nan 0.000 0.428 56 G N 1.383 110.262 108.800 0.132 0.000 2.199 56 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.254 56 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.254 56 G C -0.358 174.258 174.900 -0.473 0.000 0.982 56 G CA 0.148 45.176 45.100 -0.120 0.000 0.632 56 G HN 0.545 nan 8.290 nan 0.000 0.529 57 F N 0.011 119.998 119.950 0.062 0.000 2.579 57 F HA 0.656 5.182 4.527 -0.000 0.000 0.324 57 F C 1.296 177.081 175.800 -0.025 0.000 1.058 57 F CA 0.371 58.377 58.000 0.009 0.000 0.944 57 F CB 1.516 40.550 39.000 0.057 0.000 1.245 57 F HN 0.876 nan 8.300 nan 0.000 0.477 58 G N 1.842 110.674 108.800 0.053 0.000 2.574 58 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.286 58 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.286 58 G C 0.670 175.526 174.900 -0.074 0.000 1.212 58 G CA 0.340 45.413 45.100 -0.044 0.000 0.979 58 G HN 0.699 nan 8.290 nan 0.000 0.557 59 R N 0.766 121.187 120.500 -0.132 0.000 2.310 59 R HA 0.394 4.733 4.340 -0.000 0.000 0.202 59 R C 1.158 177.459 176.300 0.002 0.000 0.933 59 R CA 0.579 56.576 56.100 -0.171 0.000 1.054 59 R CB 0.140 30.107 30.300 -0.555 0.000 0.985 59 R HN 0.334 nan 8.270 nan 0.000 0.489 60 S N 0.604 116.353 115.700 0.081 0.000 2.632 60 S HA 0.091 4.560 4.470 -0.000 0.000 0.267 60 S C -0.065 174.564 174.600 0.049 0.000 1.276 60 S CA -0.711 57.553 58.200 0.108 0.000 0.998 60 S CB 0.800 64.100 63.200 0.167 0.000 0.953 60 S HN 0.082 nan 8.310 nan 0.000 0.547 61 D N 1.495 121.917 120.400 0.036 0.000 2.362 61 D HA 0.089 4.729 4.640 -0.000 0.000 0.238 61 D C 0.066 176.383 176.300 0.027 0.000 1.212 61 D CA 0.388 54.403 54.000 0.024 0.000 0.902 61 D CB 0.291 41.103 40.800 0.021 0.000 1.180 61 D HN 0.425 nan 8.370 nan 0.000 0.445 62 Q N 1.018 120.830 119.800 0.020 0.000 2.815 62 Q HA 0.260 4.600 4.340 -0.000 0.000 0.329 62 Q C -2.065 173.972 176.000 0.062 0.000 1.037 62 Q CA -1.482 54.330 55.803 0.015 0.000 1.002 62 Q CB 1.098 29.828 28.738 -0.013 0.000 1.274 62 Q HN 0.251 nan 8.270 nan 0.000 0.452 63 P HA -0.123 nan 4.420 nan 0.000 0.271 63 P C 0.258 177.647 177.300 0.149 0.000 1.216 63 P CA -0.271 62.896 63.100 0.113 0.000 0.776 63 P CB 1.108 32.863 31.700 0.092 0.000 0.881 64 W N 3.649 124.953 121.300 0.006 0.000 2.363 64 W HA -0.099 4.561 4.660 -0.000 0.000 0.296 64 W C 0.004 176.528 176.519 0.008 0.000 1.212 64 W CA 1.636 58.983 57.345 0.003 0.000 1.260 64 W CB 0.072 29.531 29.460 -0.002 0.000 1.131 64 W HN 0.403 nan 8.180 nan 0.000 0.530 65 T N -3.378 111.215 114.554 0.065 0.000 2.950 65 T HA 0.555 4.904 4.350 -0.000 0.000 0.288 65 T C 0.784 175.458 174.700 -0.044 0.000 1.035 65 T CA 0.220 62.294 62.100 -0.043 0.000 1.028 65 T CB 1.559 70.468 68.868 0.068 0.000 1.109 65 T HN 0.415 nan 8.240 nan 0.000 0.514 66 G N 1.269 110.014 108.800 -0.091 0.000 2.141 66 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.242 66 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.242 66 G C 0.036 174.818 174.900 -0.198 0.000 0.982 66 G CA -0.316 44.720 45.100 -0.107 0.000 0.662 66 G HN 0.844 nan 8.290 nan 0.000 0.527 67 N N 1.954 120.540 118.700 -0.191 0.000 3.124 67 N HA 0.401 5.140 4.740 -0.000 0.000 0.284 67 N C -0.415 174.813 175.510 -0.471 0.000 1.209 67 N CA 0.982 53.930 53.050 -0.169 0.000 1.149 67 N CB 0.520 39.032 38.487 0.041 0.000 1.434 67 N HN 0.835 nan 8.380 nan 0.000 0.529 68 D N -2.267 117.483 120.400 -1.083 0.000 2.609 68 D HA 0.108 4.748 4.640 -0.000 0.000 0.239 68 D C 0.231 175.934 176.300 -0.995 0.000 1.229 68 D CA -0.717 52.825 54.000 -0.764 0.000 0.808 68 D CB 0.309 40.908 40.800 -0.335 0.000 1.448 68 D HN -0.150 nan 8.370 nan 0.000 0.433 69 Y N 0.340 120.462 120.300 -0.298 0.000 2.293 69 Y HA -0.085 4.465 4.550 -0.000 0.000 0.291 69 Y C 1.516 177.437 175.900 0.035 0.000 1.137 69 Y CA 1.494 59.610 58.100 0.027 0.000 1.202 69 Y CB -0.120 38.493 38.460 0.255 0.000 0.990 69 Y HN 0.454 nan 8.280 nan 0.000 0.537 70 D N -1.222 119.228 120.400 0.084 0.000 2.117 70 D HA -0.130 4.510 4.640 -0.000 0.000 0.198 70 D C 2.113 178.452 176.300 0.065 0.000 0.982 70 D CA 1.822 55.875 54.000 0.088 0.000 0.828 70 D CB -0.613 40.204 40.800 0.028 0.000 0.967 70 D HN 0.256 nan 8.370 nan 0.000 0.464 71 T N 1.030 115.544 114.554 -0.067 0.000 2.746 71 T HA -0.135 4.215 4.350 -0.000 0.000 0.267 71 T C 1.730 176.478 174.700 0.081 0.000 1.039 71 T CA 0.746 62.823 62.100 -0.040 0.000 1.142 71 T CB -0.381 68.403 68.868 -0.141 0.000 0.866 71 T HN 0.039 nan 8.240 nan 0.000 0.444 72 F N 1.910 121.921 119.950 0.103 0.000 2.126 72 F HA 0.049 4.576 4.527 -0.000 0.000 0.299 72 F C 2.685 178.570 175.800 0.142 0.000 1.096 72 F CA 0.176 58.241 58.000 0.108 0.000 1.255 72 F CB -1.445 37.597 39.000 0.070 0.000 0.997 72 F HN 0.171 nan 8.300 nan 0.000 0.479 73 A N -0.037 123.011 122.820 0.380 0.000 1.898 73 A HA -0.143 4.176 4.320 -0.000 0.000 0.216 73 A C 1.965 179.743 177.584 0.323 0.000 1.181 73 A CA 1.797 54.060 52.037 0.378 0.000 0.620 73 A CB -0.812 18.429 19.000 0.401 0.000 0.819 73 A HN 0.248 nan 8.150 nan 0.000 0.442 74 D N 0.425 120.996 120.400 0.284 0.000 2.144 74 D HA -0.113 4.527 4.640 -0.000 0.000 0.199 74 D C 1.320 177.678 176.300 0.096 0.000 0.984 74 D CA 1.260 55.394 54.000 0.223 0.000 0.834 74 D CB -0.371 40.559 40.800 0.217 0.000 0.955 74 D HN 0.367 nan 8.370 nan 0.000 0.465 75 D N 0.289 120.758 120.400 0.115 0.000 2.104 75 D HA -0.122 4.517 4.640 -0.000 0.000 0.194 75 D C 2.257 178.483 176.300 -0.124 0.000 0.994 75 D CA 0.552 54.609 54.000 0.095 0.000 0.830 75 D CB -0.280 40.596 40.800 0.127 0.000 0.959 75 D HN 0.277 nan 8.370 nan 0.000 0.452 76 I N 1.007 121.444 120.570 -0.222 0.000 2.286 76 I HA -0.241 3.929 4.170 -0.000 0.000 0.248 76 I C 2.458 178.241 176.117 -0.557 0.000 1.115 76 I CA 0.850 61.870 61.300 -0.467 0.000 1.392 76 I CB -0.162 37.616 38.000 -0.370 0.000 1.065 76 I HN -0.076 nan 8.210 nan 0.000 0.418 77 A N 0.267 122.861 122.820 -0.376 0.000 1.883 77 A HA -0.274 4.046 4.320 -0.000 0.000 0.217 77 A C 2.255 179.631 177.584 -0.347 0.000 1.186 77 A CA 1.676 53.500 52.037 -0.356 0.000 0.624 77 A CB -0.612 18.102 19.000 -0.475 0.000 0.822 77 A HN 0.472 nan 8.150 nan 0.000 0.444 78 Q N -1.243 118.374 119.800 -0.305 0.000 2.119 78 Q HA -0.121 4.219 4.340 -0.000 0.000 0.201 78 Q C 2.094 177.679 176.000 -0.692 0.000 0.972 78 Q CA 1.248 56.854 55.803 -0.327 0.000 0.847 78 Q CB -0.327 28.345 28.738 -0.110 0.000 0.903 78 Q HN 0.582 nan 8.270 nan 0.000 0.433 79 L N 1.017 121.599 121.223 -1.069 0.000 2.012 79 L HA -0.203 4.137 4.340 -0.000 0.000 0.210 79 L C 1.980 178.448 176.870 -0.670 0.000 1.073 79 L CA 1.706 55.790 54.840 -1.259 0.000 0.748 79 L CB -0.445 40.937 42.059 -1.128 0.000 0.891 79 L HN 0.192 nan 8.230 nan 0.000 0.431 80 I N -0.629 119.627 120.570 -0.522 0.000 2.226 80 I HA -0.292 3.878 4.170 -0.000 0.000 0.245 80 I C 2.409 178.384 176.117 -0.236 0.000 1.100 80 I CA 1.551 62.638 61.300 -0.355 0.000 1.374 80 I CB -0.333 37.442 38.000 -0.374 0.000 1.057 80 I HN 0.383 nan 8.210 nan 0.000 0.413 81 E N -0.300 119.766 120.200 -0.224 0.000 2.047 81 E HA -0.293 4.057 4.350 -0.000 0.000 0.191 81 E C 2.051 178.583 176.600 -0.114 0.000 0.987 81 E CA 1.405 57.724 56.400 -0.137 0.000 0.799 81 E CB -0.330 29.307 29.700 -0.106 0.000 0.752 81 E HN 0.532 nan 8.360 nan 0.000 0.449 82 H N 0.735 119.639 119.070 -0.276 0.000 2.357 82 H HA -0.126 4.430 4.556 -0.000 0.000 0.296 82 H C 1.719 176.939 175.328 -0.180 0.000 1.108 82 H CA 1.647 57.552 56.048 -0.237 0.000 1.273 82 H CB 0.014 29.523 29.762 -0.421 0.000 1.367 82 H HN 0.054 nan 8.280 nan 0.000 0.498 83 L N -0.627 120.546 121.223 -0.084 0.000 2.567 83 L HA 0.064 4.404 4.340 -0.000 0.000 0.225 83 L C 0.501 177.328 176.870 -0.071 0.000 1.119 83 L CA 0.459 55.257 54.840 -0.070 0.000 0.871 83 L CB 0.222 42.241 42.059 -0.066 0.000 1.036 83 L HN 0.302 nan 8.230 nan 0.000 0.459 84 D N 1.217 121.566 120.400 -0.085 0.000 2.699 84 D HA -0.188 4.452 4.640 -0.000 0.000 0.239 84 D C -0.166 176.105 176.300 -0.049 0.000 1.136 84 D CA 0.515 54.478 54.000 -0.061 0.000 0.668 84 D CB -0.978 39.795 40.800 -0.045 0.000 1.060 84 D HN 0.139 nan 8.370 nan 0.000 0.429 85 L N 0.062 121.244 121.223 -0.068 0.000 2.397 85 L HA 0.319 4.659 4.340 -0.000 0.000 0.271 85 L C 1.168 178.021 176.870 -0.029 0.000 1.148 85 L CA 0.160 54.969 54.840 -0.051 0.000 0.825 85 L CB 0.833 42.843 42.059 -0.081 0.000 1.117 85 L HN -0.040 nan 8.230 nan 0.000 0.456 86 K N 1.197 121.590 120.400 -0.012 0.000 2.395 86 K HA 0.345 4.665 4.320 -0.000 0.000 0.247 86 K C -0.482 176.123 176.600 0.009 0.000 0.973 86 K CA -0.866 55.422 56.287 0.002 0.000 0.828 86 K CB 1.743 34.244 32.500 0.003 0.000 1.272 86 K HN 0.486 nan 8.250 nan 0.000 0.439 87 E N -0.476 119.734 120.200 0.016 0.000 2.360 87 E HA -0.202 4.148 4.350 -0.000 0.000 0.238 87 E C -0.401 176.212 176.600 0.020 0.000 1.186 87 E CA 0.283 56.695 56.400 0.020 0.000 0.719 87 E CB -1.397 28.315 29.700 0.019 0.000 1.236 87 E HN 0.274 nan 8.360 nan 0.000 0.386 88 V N 0.732 120.653 119.914 0.011 0.000 2.614 88 V HA 0.153 4.272 4.120 -0.000 0.000 0.291 88 V C 0.374 176.462 176.094 -0.009 0.000 1.049 88 V CA 0.408 62.701 62.300 -0.012 0.000 1.038 88 V CB 1.610 33.401 31.823 -0.053 0.000 0.980 88 V HN 0.217 nan 8.190 nan 0.000 0.481 89 T N 8.839 123.370 114.554 -0.038 0.000 2.733 89 T HA 0.451 4.800 4.350 -0.000 0.000 0.294 89 T C -0.137 174.478 174.700 -0.142 0.000 0.956 89 T CA -0.140 61.940 62.100 -0.033 0.000 0.987 89 T CB 0.466 69.332 68.868 -0.003 0.000 0.920 89 T HN 0.586 nan 8.240 nan 0.000 0.470 90 L N 4.016 125.185 121.223 -0.091 0.000 2.290 90 L HA 0.505 4.845 4.340 -0.000 0.000 0.284 90 L C -0.343 176.403 176.870 -0.207 0.000 1.078 90 L CA -0.702 54.054 54.840 -0.141 0.000 0.815 90 L CB 0.871 42.912 42.059 -0.030 0.000 1.162 90 L HN 0.329 nan 8.230 nan 0.000 0.435 91 V N 2.615 122.318 119.914 -0.353 0.000 2.444 91 V HA 0.664 4.783 4.120 -0.000 0.000 0.294 91 V C 0.341 176.331 176.094 -0.173 0.000 1.022 91 V CA -0.506 61.582 62.300 -0.353 0.000 0.850 91 V CB 1.623 33.010 31.823 -0.728 0.000 0.992 91 V HN 0.856 nan 8.190 nan 0.000 0.426 92 G N 3.171 111.983 108.800 0.019 0.000 2.513 92 G HA2 0.663 4.622 3.960 -0.000 0.000 0.317 92 G HA3 0.663 4.622 3.960 -0.000 0.000 0.317 92 G C -1.628 173.466 174.900 0.324 0.000 1.277 92 G CA -0.526 44.682 45.100 0.180 0.000 0.955 92 G HN 0.492 nan 8.290 nan 0.000 0.484 93 F N 3.151 123.295 119.950 0.323 0.000 2.427 93 F HA 0.638 5.165 4.527 -0.000 0.000 0.346 93 F C 0.841 176.644 175.800 0.004 0.000 1.120 93 F CA 0.393 58.455 58.000 0.104 0.000 1.033 93 F CB 1.787 40.728 39.000 -0.099 0.000 1.126 93 F HN 0.827 nan 8.300 nan 0.000 0.462 94 S N 4.396 119.571 115.700 -0.875 0.000 4.064 94 S HA -0.380 4.089 4.470 -0.000 0.000 0.625 94 S C 1.468 175.852 174.600 -0.359 0.000 2.010 94 S CA 1.827 59.541 58.200 -0.811 0.000 4.186 94 S CB -1.445 61.058 63.200 -1.163 0.000 0.211 94 S HN 1.083 nan 8.310 nan 0.000 0.605 95 M N 1.154 120.620 119.600 -0.223 0.000 2.346 95 M HA 0.142 4.622 4.480 -0.000 0.000 0.263 95 M C 1.792 178.161 176.300 0.114 0.000 1.064 95 M CA 2.417 57.745 55.300 0.046 0.000 1.083 95 M CB -0.993 31.765 32.600 0.264 0.000 1.399 95 M HN 0.524 nan 8.290 nan 0.000 0.435 96 G N 0.327 109.129 108.800 0.003 0.000 2.509 96 G HA2 0.015 3.974 3.960 -0.000 0.000 0.218 96 G HA3 0.015 3.974 3.960 -0.000 0.000 0.218 96 G C 1.428 176.366 174.900 0.063 0.000 1.124 96 G CA 0.582 45.717 45.100 0.058 0.000 0.776 96 G HN 0.642 nan 8.290 nan 0.000 0.547 97 G N 0.697 109.473 108.800 -0.040 0.000 2.422 97 G HA2 0.092 4.052 3.960 -0.000 0.000 0.218 97 G HA3 0.092 4.052 3.960 -0.000 0.000 0.218 97 G C 1.660 176.413 174.900 -0.245 0.000 1.140 97 G CA 1.178 46.210 45.100 -0.113 0.000 0.775 97 G HN 0.495 nan 8.290 nan 0.000 0.545 98 G N 1.279 109.862 108.800 -0.361 0.000 2.421 98 G HA2 -0.103 3.856 3.960 -0.000 0.000 0.217 98 G HA3 -0.103 3.856 3.960 -0.000 0.000 0.217 98 G C 1.436 176.271 174.900 -0.108 0.000 1.143 98 G CA 1.398 45.937 45.100 -0.935 0.000 0.784 98 G HN 0.533 nan 8.290 nan 0.000 0.541 99 D N 0.929 121.542 120.400 0.355 0.000 2.289 99 D HA -0.083 4.557 4.640 -0.000 0.000 0.207 99 D C 2.497 178.986 176.300 0.314 0.000 0.966 99 D CA 1.092 55.391 54.000 0.499 0.000 0.868 99 D CB -0.702 40.449 40.800 0.585 0.000 0.943 99 D HN 0.388 nan 8.370 nan 0.000 0.514 100 V N -1.369 118.661 119.914 0.193 0.000 2.591 100 V HA 0.132 4.252 4.120 -0.000 0.000 0.249 100 V C 2.515 178.723 176.094 0.189 0.000 1.053 100 V CA 1.114 63.522 62.300 0.180 0.000 1.068 100 V CB -1.048 30.830 31.823 0.091 0.000 0.689 100 V HN 0.233 nan 8.190 nan 0.000 0.462 101 A N 0.907 123.774 122.820 0.078 0.000 1.872 101 A HA -0.114 4.206 4.320 -0.000 0.000 0.214 101 A C 2.361 180.029 177.584 0.140 0.000 1.187 101 A CA 1.841 53.911 52.037 0.054 0.000 0.614 101 A CB -0.634 18.320 19.000 -0.076 0.000 0.826 101 A HN 0.475 nan 8.150 nan 0.000 0.442 102 R N -1.117 119.516 120.500 0.222 0.000 2.120 102 R HA -0.161 4.178 4.340 -0.000 0.000 0.234 102 R C 1.821 178.273 176.300 0.252 0.000 1.123 102 R CA 1.823 58.089 56.100 0.276 0.000 0.975 102 R CB -1.146 29.396 30.300 0.403 0.000 0.866 102 R HN 0.653 nan 8.270 nan 0.000 0.446 103 Y N 0.308 120.724 120.300 0.194 0.000 2.097 103 Y HA -0.171 4.379 4.550 -0.000 0.000 0.282 103 Y C 1.803 177.818 175.900 0.192 0.000 1.152 103 Y CA 1.989 60.218 58.100 0.215 0.000 1.136 103 Y CB -0.399 38.138 38.460 0.128 0.000 0.975 103 Y HN 0.054 nan 8.280 nan 0.000 0.498 104 I N 0.290 120.795 120.570 -0.108 0.000 2.226 104 I HA -0.307 3.862 4.170 -0.000 0.000 0.245 104 I C 2.721 178.749 176.117 -0.149 0.000 1.100 104 I CA 1.212 62.388 61.300 -0.207 0.000 1.374 104 I CB -0.850 37.140 38.000 -0.016 0.000 1.057 104 I HN 0.359 nan 8.210 nan 0.000 0.413 105 A N 1.008 123.796 122.820 -0.053 0.000 1.883 105 A HA -0.224 4.096 4.320 -0.000 0.000 0.217 105 A C 2.379 179.895 177.584 -0.114 0.000 1.186 105 A CA 1.742 53.749 52.037 -0.050 0.000 0.624 105 A CB -0.570 18.436 19.000 0.011 0.000 0.822 105 A HN 0.347 nan 8.150 nan 0.000 0.444 106 R N -2.037 118.373 120.500 -0.150 0.000 2.153 106 R HA 0.039 4.378 4.340 -0.000 0.000 0.218 106 R C 1.251 177.203 176.300 -0.580 0.000 1.072 106 R CA 1.207 57.109 56.100 -0.330 0.000 0.990 106 R CB -0.067 30.033 30.300 -0.334 0.000 0.889 106 R HN 0.660 nan 8.270 nan 0.000 0.452 107 H N -1.285 117.613 119.070 -0.287 0.000 3.170 107 H HA 0.258 4.814 4.556 -0.000 0.000 0.264 107 H C 0.847 176.003 175.328 -0.286 0.000 1.113 107 H CA 0.630 56.493 56.048 -0.308 0.000 1.194 107 H CB 1.304 30.795 29.762 -0.452 0.000 1.553 107 H HN 0.308 nan 8.280 nan 0.000 0.538 108 G N 1.093 109.769 108.800 -0.205 0.000 2.796 108 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.571 108 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.571 108 G C 0.519 175.337 174.900 -0.137 0.000 1.370 108 G CA 0.075 45.096 45.100 -0.131 0.000 0.856 108 G HN 0.339 nan 8.290 nan 0.000 0.538 109 S N -0.857 114.812 115.700 -0.053 0.000 2.602 109 S HA 0.570 5.040 4.470 -0.000 0.000 0.240 109 S C 2.054 176.669 174.600 0.025 0.000 0.992 109 S CA 0.952 59.151 58.200 -0.000 0.000 0.971 109 S CB 0.933 64.142 63.200 0.015 0.000 0.855 109 S HN 2.109 nan 8.310 nan 0.000 0.481 110 A N 2.892 125.721 122.820 0.015 0.000 1.986 110 A HA -0.106 4.214 4.320 -0.000 0.000 0.220 110 A C 2.199 179.807 177.584 0.040 0.000 1.171 110 A CA 1.142 53.193 52.037 0.024 0.000 0.640 110 A CB -0.417 18.595 19.000 0.019 0.000 0.811 110 A HN 0.537 nan 8.150 nan 0.000 0.451 111 R N -1.102 119.441 120.500 0.072 0.000 2.317 111 R HA 0.206 4.546 4.340 -0.000 0.000 0.208 111 R C -0.706 175.638 176.300 0.074 0.000 0.914 111 R CA 0.035 56.181 56.100 0.076 0.000 1.060 111 R CB 0.300 30.659 30.300 0.098 0.000 1.015 111 R HN 0.317 nan 8.270 nan 0.000 0.498 112 V N 0.425 120.389 119.914 0.083 0.000 2.417 112 V HA 0.304 4.423 4.120 -0.000 0.000 0.291 112 V C 0.611 176.738 176.094 0.055 0.000 1.024 112 V CA -0.283 62.068 62.300 0.084 0.000 0.861 112 V CB 1.576 33.476 31.823 0.129 0.000 0.985 112 V HN 0.136 nan 8.190 nan 0.000 0.436 113 A N 3.431 126.278 122.820 0.044 0.000 2.095 113 A HA 0.716 5.036 4.320 -0.000 0.000 0.212 113 A C 0.976 178.586 177.584 0.043 0.000 1.162 113 A CA 0.809 52.862 52.037 0.028 0.000 0.753 113 A CB 0.176 19.182 19.000 0.009 0.000 0.840 113 A HN 1.263 nan 8.150 nan 0.000 0.468 114 G N -1.492 107.368 108.800 0.100 0.000 2.519 114 G HA2 0.493 4.452 3.960 -0.000 0.000 0.292 114 G HA3 0.493 4.452 3.960 -0.000 0.000 0.292 114 G C -2.063 172.966 174.900 0.215 0.000 1.507 114 G CA -0.398 44.838 45.100 0.225 0.000 0.806 114 G HN 0.691 nan 8.290 nan 0.000 0.523 115 L N 0.846 122.193 121.223 0.207 0.000 2.385 115 L HA 0.840 5.180 4.340 -0.000 0.000 0.273 115 L C -0.963 175.825 176.870 -0.136 0.000 0.990 115 L CA -0.818 54.044 54.840 0.037 0.000 0.821 115 L CB 2.215 44.295 42.059 0.034 0.000 1.279 115 L HN 0.470 nan 8.230 nan 0.000 0.412 116 V N 6.238 126.033 119.914 -0.198 0.000 2.448 116 V HA 0.488 4.608 4.120 -0.000 0.000 0.295 116 V C -0.321 175.701 176.094 -0.121 0.000 1.025 116 V CA -0.496 61.640 62.300 -0.274 0.000 0.859 116 V CB 1.615 33.244 31.823 -0.323 0.000 0.988 116 V HN 0.600 nan 8.190 nan 0.000 0.431 117 L N 6.267 127.438 121.223 -0.086 0.000 2.318 117 L HA 0.553 4.892 4.340 -0.000 0.000 0.277 117 L C -0.777 176.113 176.870 0.034 0.000 1.008 117 L CA -0.242 54.584 54.840 -0.024 0.000 0.846 117 L CB 1.246 43.285 42.059 -0.033 0.000 1.220 117 L HN 0.440 nan 8.230 nan 0.000 0.423 118 L N 3.417 124.697 121.223 0.094 0.000 2.280 118 L HA 0.462 4.802 4.340 -0.000 0.000 0.287 118 L C 1.179 178.086 176.870 0.062 0.000 1.023 118 L CA -0.575 54.383 54.840 0.197 0.000 0.819 118 L CB 1.480 43.699 42.059 0.266 0.000 1.212 118 L HN 0.850 nan 8.230 nan 0.000 0.420 119 G N 2.640 111.392 108.800 -0.080 0.000 2.379 119 G HA2 -0.242 3.717 3.960 -0.000 0.000 0.297 119 G HA3 -0.242 3.717 3.960 -0.000 0.000 0.297 119 G C 0.382 175.036 174.900 -0.411 0.000 1.004 119 G CA 0.459 45.202 45.100 -0.595 0.000 0.921 119 G HN 0.864 nan 8.290 nan 0.000 0.511 120 A N -0.919 121.805 122.820 -0.161 0.000 2.302 120 A HA 0.740 5.059 4.320 -0.000 0.000 0.285 120 A C 1.607 179.098 177.584 -0.155 0.000 1.105 120 A CA 0.248 52.185 52.037 -0.166 0.000 0.816 120 A CB 1.149 20.083 19.000 -0.110 0.000 1.067 120 A HN 1.535 nan 8.150 nan 0.000 0.489 121 V N -0.219 119.521 119.914 -0.290 0.000 3.461 121 V HA 0.043 4.163 4.120 -0.000 0.000 0.267 121 V C 0.969 176.971 176.094 -0.154 0.000 1.186 121 V CA 1.061 63.160 62.300 -0.335 0.000 1.154 121 V CB -2.067 29.589 31.823 -0.279 0.000 0.802 121 V HN 0.885 nan 8.190 nan 0.000 0.474 122 T N -0.572 113.852 114.554 -0.216 0.000 2.926 122 T HA 0.295 4.645 4.350 -0.000 0.000 0.307 122 T C -1.175 173.496 174.700 -0.048 0.000 1.059 122 T CA -0.674 61.330 62.100 -0.160 0.000 1.122 122 T CB 0.998 69.724 68.868 -0.237 0.000 0.972 122 T HN 0.333 nan 8.240 nan 0.000 0.545 123 P HA 0.211 nan 4.420 nan 0.000 0.235 123 P C 0.289 177.665 177.300 0.126 0.000 1.177 123 P CA 0.281 63.402 63.100 0.034 0.000 0.785 123 P CB 0.006 31.687 31.700 -0.033 0.000 0.885 124 L N -6.511 114.752 121.223 0.065 0.000 2.794 124 L HA 0.447 4.787 4.340 -0.000 0.000 0.261 124 L C -0.683 176.341 176.870 0.256 0.000 0.989 124 L CA -0.999 53.918 54.840 0.129 0.000 0.900 124 L CB 1.088 43.091 42.059 -0.093 0.000 1.473 124 L HN -0.239 nan 8.230 nan 0.000 0.414 125 F N 0.262 120.296 119.950 0.141 0.000 2.522 125 F HA 0.520 5.047 4.527 -0.001 0.000 0.275 125 F C 1.392 177.363 175.800 0.284 0.000 0.890 125 F CA 0.211 58.338 58.000 0.213 0.000 1.157 125 F CB 1.004 40.122 39.000 0.198 0.000 1.117 125 F HN 0.762 nan 8.300 nan 0.000 0.787 126 G N 0.975 109.916 108.800 0.234 0.000 2.616 126 G HA2 0.246 4.205 3.960 -0.000 0.000 0.268 126 G HA3 0.246 4.205 3.960 -0.000 0.000 0.268 126 G C -0.948 174.081 174.900 0.215 0.000 1.213 126 G CA -0.497 44.722 45.100 0.197 0.000 0.926 126 G HN 0.314 nan 8.290 nan 0.000 0.523 127 Q N -0.188 119.716 119.800 0.173 0.000 2.395 127 Q HA 0.217 4.557 4.340 -0.000 0.000 0.271 127 Q C -0.233 175.840 176.000 0.122 0.000 1.026 127 Q CA 0.396 56.290 55.803 0.153 0.000 0.900 127 Q CB 0.677 29.462 28.738 0.079 0.000 1.266 127 Q HN 0.235 nan 8.270 nan 0.000 0.430 128 K N 2.043 122.531 120.400 0.146 0.000 2.482 128 K HA 0.285 4.605 4.320 -0.000 0.000 0.257 128 K C -2.108 174.542 176.600 0.083 0.000 0.969 128 K CA -2.051 54.287 56.287 0.086 0.000 0.842 128 K CB 1.096 33.633 32.500 0.061 0.000 1.359 128 K HN 0.170 nan 8.250 nan 0.000 0.441 129 P HA -0.204 nan 4.420 nan 0.000 0.216 129 P C 0.434 177.764 177.300 0.049 0.000 1.154 129 P CA 1.579 64.700 63.100 0.034 0.000 0.865 129 P CB 0.182 31.893 31.700 0.017 0.000 0.789 130 D N -2.967 117.474 120.400 0.069 0.000 2.325 130 D HA -0.082 4.558 4.640 -0.000 0.000 0.234 130 D C -0.268 176.146 176.300 0.190 0.000 1.122 130 D CA -0.056 53.999 54.000 0.092 0.000 0.850 130 D CB -0.597 40.246 40.800 0.072 0.000 0.921 130 D HN 0.214 nan 8.370 nan 0.000 0.513 131 Y N 0.741 121.040 120.300 -0.001 0.000 2.569 131 Y HA 0.236 4.786 4.550 -0.001 0.000 0.310 131 Y C -2.154 173.751 175.900 0.009 0.000 1.021 131 Y CA -1.921 56.182 58.100 0.005 0.000 1.152 131 Y CB 1.454 39.922 38.460 0.013 0.000 1.140 131 Y HN -0.170 nan 8.280 nan 0.000 0.621 132 P HA -0.162 nan 4.420 nan 0.000 0.237 132 P C 0.867 178.093 177.300 -0.124 0.000 1.178 132 P CA 1.017 64.086 63.100 -0.051 0.000 0.766 132 P CB 0.331 32.004 31.700 -0.045 0.000 0.876 133 Q N -0.050 119.576 119.800 -0.290 0.000 2.435 133 Q HA 0.069 4.408 4.340 -0.000 0.000 0.207 133 Q C 1.032 176.895 176.000 -0.229 0.000 0.956 133 Q CA 0.551 56.174 55.803 -0.300 0.000 0.917 133 Q CB -0.893 27.596 28.738 -0.415 0.000 0.997 133 Q HN 0.031 nan 8.270 nan 0.000 0.497 134 G N 1.239 109.950 108.800 -0.149 0.000 2.653 134 G HA2 0.331 4.291 3.960 -0.000 0.000 0.265 134 G HA3 0.331 4.291 3.960 -0.000 0.000 0.265 134 G C -0.537 174.424 174.900 0.101 0.000 1.237 134 G CA -0.535 44.648 45.100 0.139 0.000 0.946 134 G HN 0.110 nan 8.290 nan 0.000 0.522 135 V N 2.243 122.248 119.914 0.151 0.000 2.508 135 V HA 0.172 4.292 4.120 -0.000 0.000 0.281 135 V C -1.729 174.370 176.094 0.008 0.000 1.041 135 V CA -0.984 61.322 62.300 0.011 0.000 1.016 135 V CB 1.273 33.013 31.823 -0.138 0.000 0.984 135 V HN 0.485 nan 8.190 nan 0.000 0.478 136 P HA 0.140 nan 4.420 nan 0.000 0.268 136 P C 0.939 178.211 177.300 -0.046 0.000 1.205 136 P CA -0.027 63.041 63.100 -0.053 0.000 0.771 136 P CB 0.561 32.207 31.700 -0.089 0.000 0.858 137 L N 1.165 122.418 121.223 0.051 0.000 2.265 137 L HA -0.170 4.170 4.340 -0.000 0.000 0.215 137 L C 1.769 178.646 176.870 0.012 0.000 1.117 137 L CA 1.269 56.191 54.840 0.137 0.000 0.782 137 L CB -0.607 41.489 42.059 0.062 0.000 0.914 137 L HN 0.402 nan 8.230 nan 0.000 0.441 138 D N 0.081 120.435 120.400 -0.077 0.000 2.133 138 D HA -0.167 4.473 4.640 -0.000 0.000 0.195 138 D C 2.246 178.394 176.300 -0.252 0.000 0.997 138 D CA 1.140 55.065 54.000 -0.126 0.000 0.840 138 D CB 0.039 40.763 40.800 -0.126 0.000 0.947 138 D HN 0.046 nan 8.370 nan 0.000 0.452 139 V N 0.271 119.934 119.914 -0.419 0.000 2.287 139 V HA -0.252 3.867 4.120 -0.000 0.000 0.248 139 V C 2.205 177.647 176.094 -1.087 0.000 1.053 139 V CA 1.427 63.259 62.300 -0.780 0.000 1.027 139 V CB -0.590 30.678 31.823 -0.925 0.000 0.646 139 V HN 0.123 nan 8.190 nan 0.000 0.447 140 F N 0.713 120.335 119.950 -0.548 0.000 2.186 140 F HA -0.039 4.488 4.527 -0.000 0.000 0.299 140 F C 2.449 178.102 175.800 -0.245 0.000 1.090 140 F CA 1.111 58.870 58.000 -0.402 0.000 1.307 140 F CB -1.241 37.612 39.000 -0.244 0.000 1.019 140 F HN 0.081 nan 8.300 nan 0.000 0.489 141 A N 0.577 123.376 122.820 -0.035 0.000 1.917 141 A HA -0.238 4.082 4.320 -0.000 0.000 0.219 141 A C 2.340 179.907 177.584 -0.029 0.000 1.182 141 A CA 1.959 53.977 52.037 -0.031 0.000 0.633 141 A CB -0.714 18.264 19.000 -0.037 0.000 0.819 141 A HN 0.351 nan 8.150 nan 0.000 0.448 142 R N -1.764 118.682 120.500 -0.089 0.000 2.090 142 R HA -0.039 4.301 4.340 -0.000 0.000 0.228 142 R C 1.880 178.290 176.300 0.182 0.000 1.110 142 R CA 1.295 57.399 56.100 0.006 0.000 0.973 142 R CB -0.438 29.850 30.300 -0.021 0.000 0.869 142 R HN 0.510 nan 8.270 nan 0.000 0.440 143 F N 1.728 121.720 119.950 0.070 0.000 2.126 143 F HA -0.150 4.376 4.527 -0.000 0.000 0.299 143 F C 2.101 177.813 175.800 -0.147 0.000 1.096 143 F CA 1.039 59.070 58.000 0.051 0.000 1.255 143 F CB -0.627 38.424 39.000 0.086 0.000 0.997 143 F HN -0.069 nan 8.300 nan 0.000 0.479 144 K N -0.618 119.848 120.400 0.110 0.000 2.097 144 K HA -0.116 4.204 4.320 -0.000 0.000 0.206 144 K C 2.008 178.612 176.600 0.007 0.000 1.049 144 K CA 1.742 58.034 56.287 0.007 0.000 0.933 144 K CB -0.496 32.000 32.500 -0.006 0.000 0.717 144 K HN 0.200 nan 8.250 nan 0.000 0.442 145 T N 1.306 115.887 114.554 0.044 0.000 2.737 145 T HA -0.115 4.235 4.350 -0.000 0.000 0.265 145 T C 1.591 176.329 174.700 0.064 0.000 1.038 145 T CA 1.304 63.433 62.100 0.049 0.000 1.144 145 T CB -0.102 68.799 68.868 0.055 0.000 0.866 145 T HN 0.314 nan 8.240 nan 0.000 0.434 146 E N 0.782 121.048 120.200 0.109 0.000 2.077 146 E HA -0.045 4.305 4.350 -0.000 0.000 0.193 146 E C 2.160 178.798 176.600 0.063 0.000 0.989 146 E CA 0.817 57.312 56.400 0.160 0.000 0.800 146 E CB -0.289 29.638 29.700 0.378 0.000 0.746 146 E HN 0.389 nan 8.360 nan 0.000 0.452 147 L N 0.395 121.537 121.223 -0.135 0.000 2.131 147 L HA -0.160 4.179 4.340 -0.000 0.000 0.210 147 L C 2.085 178.937 176.870 -0.029 0.000 1.092 147 L CA 0.776 55.515 54.840 -0.169 0.000 0.759 147 L CB -0.160 41.750 42.059 -0.248 0.000 0.903 147 L HN 0.144 nan 8.230 nan 0.000 0.435 148 L N -0.896 120.323 121.223 -0.006 0.000 2.599 148 L HA -0.066 4.273 4.340 -0.000 0.000 0.230 148 L C 2.090 178.981 176.870 0.036 0.000 1.141 148 L CA 0.596 55.447 54.840 0.019 0.000 0.877 148 L CB -0.193 41.879 42.059 0.022 0.000 1.009 148 L HN 0.188 nan 8.230 nan 0.000 0.447 149 K N -0.805 119.625 120.400 0.050 0.000 2.225 149 K HA 0.074 4.394 4.320 -0.000 0.000 0.204 149 K C 0.189 176.828 176.600 0.065 0.000 1.047 149 K CA 0.412 56.735 56.287 0.060 0.000 0.970 149 K CB 0.492 33.037 32.500 0.075 0.000 0.939 149 K HN -0.063 nan 8.250 nan 0.000 0.472 150 D N 0.215 120.668 120.400 0.089 0.000 2.328 150 D HA 0.069 4.709 4.640 -0.000 0.000 0.243 150 D C 0.255 176.629 176.300 0.124 0.000 1.324 150 D CA -0.233 53.823 54.000 0.094 0.000 0.966 150 D CB 0.714 41.573 40.800 0.098 0.000 1.324 150 D HN 0.097 nan 8.370 nan 0.000 0.549 151 R N 2.149 122.697 120.500 0.079 0.000 2.148 151 R HA 0.105 4.445 4.340 -0.000 0.000 0.227 151 R C 1.720 178.085 176.300 0.108 0.000 1.103 151 R CA 1.288 57.439 56.100 0.086 0.000 0.983 151 R CB -0.265 30.042 30.300 0.012 0.000 0.874 151 R HN 0.159 nan 8.270 nan 0.000 0.451 152 A N 1.135 123.997 122.820 0.070 0.000 1.883 152 A HA -0.251 4.068 4.320 -0.000 0.000 0.217 152 A C 2.243 179.879 177.584 0.086 0.000 1.186 152 A CA 1.751 53.821 52.037 0.054 0.000 0.624 152 A CB -0.574 18.445 19.000 0.031 0.000 0.822 152 A HN 0.437 nan 8.150 nan 0.000 0.444 153 Q N -1.466 118.398 119.800 0.107 0.000 2.137 153 Q HA -0.034 4.306 4.340 -0.000 0.000 0.198 153 Q C 1.682 177.760 176.000 0.130 0.000 0.960 153 Q CA 1.518 57.380 55.803 0.098 0.000 0.847 153 Q CB -0.562 28.229 28.738 0.087 0.000 0.915 153 Q HN 0.591 nan 8.270 nan 0.000 0.448 154 F N -0.005 119.978 119.950 0.055 0.000 2.063 154 F HA -0.263 4.264 4.527 -0.000 0.000 0.298 154 F C 1.611 177.461 175.800 0.084 0.000 1.109 154 F CA 1.742 59.785 58.000 0.073 0.000 1.212 154 F CB -0.165 38.880 39.000 0.075 0.000 0.973 154 F HN 0.157 nan 8.300 nan 0.000 0.480 155 I N -0.667 120.081 120.570 0.297 0.000 2.353 155 I HA -0.263 3.907 4.170 -0.000 0.000 0.248 155 I C 2.703 178.899 176.117 0.132 0.000 1.119 155 I CA 1.423 62.833 61.300 0.184 0.000 1.417 155 I CB -0.751 37.263 38.000 0.022 0.000 1.078 155 I HN 0.197 nan 8.210 nan 0.000 0.421 156 S N 0.413 116.163 115.700 0.083 0.000 2.365 156 S HA -0.254 4.216 4.470 -0.000 0.000 0.225 156 S C 1.792 176.423 174.600 0.051 0.000 1.039 156 S CA 2.092 60.328 58.200 0.060 0.000 1.033 156 S CB -0.339 62.887 63.200 0.044 0.000 0.887 156 S HN 0.422 nan 8.310 nan 0.000 0.447 157 D N -0.080 120.326 120.400 0.010 0.000 2.224 157 D HA -0.027 4.613 4.640 -0.000 0.000 0.205 157 D C 1.522 177.817 176.300 -0.008 0.000 0.965 157 D CA 0.513 54.498 54.000 -0.025 0.000 0.852 157 D CB -0.460 40.286 40.800 -0.089 0.000 0.947 157 D HN 0.548 nan 8.370 nan 0.000 0.494 158 F N 1.931 121.766 119.950 -0.192 0.000 2.250 158 F HA -0.194 4.333 4.527 -0.000 0.000 0.301 158 F C 1.859 177.679 175.800 0.034 0.000 1.077 158 F CA 0.846 58.774 58.000 -0.120 0.000 1.348 158 F CB 0.039 38.998 39.000 -0.068 0.000 1.040 158 F HN -0.151 nan 8.300 nan 0.000 0.509 159 N N 0.853 119.600 118.700 0.078 0.000 2.137 159 N HA -0.211 4.529 4.740 -0.000 0.000 0.190 159 N C 1.997 177.616 175.510 0.180 0.000 1.017 159 N CA 1.395 54.534 53.050 0.149 0.000 0.859 159 N CB -0.565 38.046 38.487 0.207 0.000 1.002 159 N HN 0.467 nan 8.380 nan 0.000 0.428 160 A N 1.656 124.522 122.820 0.077 0.000 1.855 160 A HA -0.044 4.276 4.320 -0.000 0.000 0.215 160 A C -0.320 177.285 177.584 0.036 0.000 1.191 160 A CA 1.314 53.395 52.037 0.073 0.000 0.613 160 A CB -1.402 17.620 19.000 0.036 0.000 0.829 160 A HN 0.264 nan 8.150 nan 0.000 0.442 161 P HA -0.076 nan 4.420 nan 0.000 0.225 161 P C 1.480 178.695 177.300 -0.142 0.000 1.156 161 P CA 0.684 63.740 63.100 -0.073 0.000 0.787 161 P CB -0.167 31.485 31.700 -0.080 0.000 0.802 162 F N 0.581 120.239 119.950 -0.488 0.000 2.102 162 F HA -0.199 4.328 4.527 -0.000 0.000 0.298 162 F C 1.873 177.476 175.800 -0.328 0.000 1.105 162 F CA 1.729 59.377 58.000 -0.587 0.000 1.239 162 F CB -0.750 37.677 39.000 -0.955 0.000 0.991 162 F HN -0.237 nan 8.300 nan 0.000 0.474 163 Y N 0.242 120.578 120.300 0.061 0.000 2.523 163 Y HA 0.267 4.817 4.550 -0.000 0.000 0.279 163 Y C 1.953 177.847 175.900 -0.010 0.000 1.139 163 Y CA 0.349 58.456 58.100 0.010 0.000 1.296 163 Y CB -0.314 38.211 38.460 0.109 0.000 1.045 163 Y HN 0.233 nan 8.280 nan 0.000 0.538 164 G N 0.364 109.223 108.800 0.098 0.000 2.153 164 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.252 164 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.252 164 G C 1.050 175.996 174.900 0.077 0.000 0.994 164 G CA 0.618 45.761 45.100 0.071 0.000 0.698 164 G HN 0.468 nan 8.290 nan 0.000 0.521 165 I N 1.228 121.857 120.570 0.099 0.000 2.454 165 I HA -0.205 3.965 4.170 -0.000 0.000 0.254 165 I C 2.561 178.704 176.117 0.043 0.000 1.156 165 I CA 1.632 62.972 61.300 0.067 0.000 1.433 165 I CB -0.281 37.763 38.000 0.074 0.000 1.082 165 I HN 0.503 nan 8.210 nan 0.000 0.432 166 N N 1.373 120.098 118.700 0.041 0.000 2.512 166 N HA -0.180 4.560 4.740 -0.000 0.000 0.183 166 N C 1.123 176.649 175.510 0.026 0.000 1.073 166 N CA 1.080 54.147 53.050 0.029 0.000 0.911 166 N CB -0.259 38.243 38.487 0.025 0.000 0.964 166 N HN 0.361 nan 8.380 nan 0.000 0.447 167 K N -0.889 119.529 120.400 0.030 0.000 2.478 167 K HA 0.278 4.598 4.320 -0.000 0.000 0.205 167 K C 0.289 176.904 176.600 0.024 0.000 1.033 167 K CA 0.244 56.547 56.287 0.027 0.000 1.091 167 K CB 0.624 33.141 32.500 0.029 0.000 0.844 167 K HN 0.290 nan 8.250 nan 0.000 0.507 168 G N 0.578 109.392 108.800 0.023 0.000 2.213 168 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.226 168 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.226 168 G C 0.047 174.956 174.900 0.015 0.000 0.992 168 G CA -0.441 44.668 45.100 0.016 0.000 0.632 168 G HN 0.218 nan 8.290 nan 0.000 0.511 169 Q N 0.217 120.035 119.800 0.030 0.000 2.386 169 Q HA 0.383 4.723 4.340 -0.000 0.000 0.282 169 Q C 0.236 176.238 176.000 0.005 0.000 1.050 169 Q CA 0.384 56.204 55.803 0.028 0.000 0.918 169 Q CB 1.677 30.455 28.738 0.067 0.000 1.266 169 Q HN 0.337 nan 8.270 nan 0.000 0.423 170 V N 2.854 122.754 119.914 -0.022 0.000 2.384 170 V HA 0.404 4.523 4.120 -0.000 0.000 0.287 170 V C -0.189 175.860 176.094 -0.076 0.000 1.020 170 V CA -0.498 61.776 62.300 -0.043 0.000 0.850 170 V CB 1.842 33.636 31.823 -0.048 0.000 0.987 170 V HN 0.471 nan 8.190 nan 0.000 0.436 171 V N 3.976 123.831 119.914 -0.098 0.000 2.686 171 V HA 0.436 4.556 4.120 -0.000 0.000 0.306 171 V C 0.193 176.191 176.094 -0.159 0.000 1.065 171 V CA -0.691 61.502 62.300 -0.179 0.000 0.894 171 V CB 2.565 34.207 31.823 -0.302 0.000 1.004 171 V HN 0.967 nan 8.190 nan 0.000 0.424 172 S N 2.938 118.544 115.700 -0.158 0.000 2.573 172 S HA 0.064 4.533 4.470 -0.000 0.000 0.277 172 S C 1.007 175.540 174.600 -0.113 0.000 1.346 172 S CA 0.219 58.350 58.200 -0.114 0.000 1.034 172 S CB 1.124 64.265 63.200 -0.098 0.000 0.879 172 S HN 0.757 nan 8.310 nan 0.000 0.528 173 Q N 2.772 122.528 119.800 -0.073 0.000 2.173 173 Q HA -0.067 4.273 4.340 -0.000 0.000 0.208 173 Q C 2.084 178.051 176.000 -0.055 0.000 0.989 173 Q CA 2.485 58.255 55.803 -0.055 0.000 0.872 173 Q CB -1.288 27.429 28.738 -0.036 0.000 0.909 173 Q HN 0.995 nan 8.270 nan 0.000 0.420 174 G N -0.743 108.024 108.800 -0.055 0.000 2.421 174 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.216 174 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.216 174 G C 1.495 176.362 174.900 -0.054 0.000 1.171 174 G CA 1.015 46.089 45.100 -0.043 0.000 0.775 174 G HN 0.319 nan 8.290 nan 0.000 0.543 175 V N 0.676 120.533 119.914 -0.095 0.000 2.332 175 V HA -0.289 3.831 4.120 -0.000 0.000 0.248 175 V C 2.951 178.977 176.094 -0.113 0.000 1.055 175 V CA 2.436 64.655 62.300 -0.134 0.000 1.038 175 V CB -0.614 31.044 31.823 -0.276 0.000 0.651 175 V HN 0.469 nan 8.190 nan 0.000 0.450 176 Q N -0.818 118.911 119.800 -0.118 0.000 2.079 176 Q HA -0.167 4.172 4.340 -0.000 0.000 0.200 176 Q C 2.345 178.343 176.000 -0.003 0.000 0.974 176 Q CA 1.990 57.775 55.803 -0.030 0.000 0.840 176 Q CB -0.394 28.330 28.738 -0.023 0.000 0.898 176 Q HN 0.607 nan 8.270 nan 0.000 0.430 177 T N 0.923 115.465 114.554 -0.020 0.000 2.708 177 T HA -0.235 4.115 4.350 -0.000 0.000 0.266 177 T C 1.783 176.472 174.700 -0.018 0.000 1.037 177 T CA 1.552 63.642 62.100 -0.015 0.000 1.146 177 T CB -0.202 68.655 68.868 -0.019 0.000 0.865 177 T HN 0.343 nan 8.240 nan 0.000 0.435 178 Q N 0.298 120.086 119.800 -0.020 0.000 2.084 178 Q HA -0.153 4.187 4.340 -0.000 0.000 0.202 178 Q C 2.248 178.230 176.000 -0.029 0.000 0.978 178 Q CA 1.757 57.546 55.803 -0.023 0.000 0.844 178 Q CB -0.322 28.408 28.738 -0.013 0.000 0.898 178 Q HN 0.447 nan 8.270 nan 0.000 0.426 179 T N 1.619 116.169 114.554 -0.008 0.000 2.653 179 T HA -0.210 4.140 4.350 -0.000 0.000 0.268 179 T C 1.668 176.336 174.700 -0.053 0.000 1.035 179 T CA 1.525 63.614 62.100 -0.018 0.000 1.154 179 T CB -0.346 68.566 68.868 0.074 0.000 0.862 179 T HN 0.257 nan 8.240 nan 0.000 0.441 180 L N 0.944 122.150 121.223 -0.028 0.000 2.109 180 L HA 0.058 4.398 4.340 -0.000 0.000 0.207 180 L C 2.602 179.442 176.870 -0.050 0.000 1.086 180 L CA 1.688 56.507 54.840 -0.035 0.000 0.760 180 L CB -0.896 41.157 42.059 -0.010 0.000 0.910 180 L HN 0.290 nan 8.230 nan 0.000 0.437 181 Q N -0.321 119.452 119.800 -0.045 0.000 2.061 181 Q HA -0.245 4.095 4.340 -0.000 0.000 0.204 181 Q C 2.250 178.209 176.000 -0.069 0.000 0.984 181 Q CA 2.578 58.351 55.803 -0.050 0.000 0.846 181 Q CB -0.307 28.404 28.738 -0.044 0.000 0.902 181 Q HN 0.626 nan 8.270 nan 0.000 0.421 182 I N 0.770 121.291 120.570 -0.081 0.000 2.226 182 I HA -0.275 3.894 4.170 -0.000 0.000 0.245 182 I C 2.508 178.562 176.117 -0.105 0.000 1.100 182 I CA 0.955 62.193 61.300 -0.103 0.000 1.374 182 I CB -0.471 37.454 38.000 -0.125 0.000 1.057 182 I HN 0.360 nan 8.210 nan 0.000 0.413 183 A N 0.784 123.534 122.820 -0.117 0.000 1.908 183 A HA -0.192 4.128 4.320 -0.000 0.000 0.218 183 A C 2.255 179.765 177.584 -0.123 0.000 1.181 183 A CA 1.520 53.473 52.037 -0.140 0.000 0.627 183 A CB -0.872 18.018 19.000 -0.183 0.000 0.818 183 A HN 0.429 nan 8.150 nan 0.000 0.445 184 L N -0.554 120.611 121.223 -0.097 0.000 2.376 184 L HA -0.073 4.267 4.340 -0.000 0.000 0.219 184 L C 2.230 179.046 176.870 -0.090 0.000 1.133 184 L CA 0.314 55.104 54.840 -0.083 0.000 0.816 184 L CB -0.383 41.641 42.059 -0.058 0.000 0.933 184 L HN 0.390 nan 8.230 nan 0.000 0.449 185 L N -0.149 121.018 121.223 -0.094 0.000 2.131 185 L HA -0.085 4.254 4.340 -0.000 0.000 0.210 185 L C 1.654 178.446 176.870 -0.129 0.000 1.092 185 L CA 0.144 54.925 54.840 -0.098 0.000 0.759 185 L CB -0.624 41.377 42.059 -0.096 0.000 0.903 185 L HN 0.210 nan 8.230 nan 0.000 0.435 186 A N -0.193 122.520 122.820 -0.178 0.000 2.386 186 A HA 0.217 4.537 4.320 -0.000 0.000 0.246 186 A C 0.536 177.934 177.584 -0.311 0.000 1.089 186 A CA -0.021 51.806 52.037 -0.351 0.000 0.790 186 A CB 0.327 19.003 19.000 -0.539 0.000 1.042 186 A HN 0.154 nan 8.150 nan 0.000 0.497 187 S N -0.159 115.304 115.700 -0.395 0.000 2.548 187 S HA 0.201 4.671 4.470 -0.000 0.000 0.277 187 S C 1.117 175.590 174.600 -0.212 0.000 1.315 187 S CA -0.330 57.727 58.200 -0.238 0.000 1.050 187 S CB 0.231 63.301 63.200 -0.217 0.000 0.918 187 S HN 1.019 nan 8.310 nan 0.000 0.497 188 L N 5.172 126.334 121.223 -0.101 0.000 1.990 188 L HA -0.033 4.307 4.340 -0.000 0.000 0.213 188 L C 2.358 179.203 176.870 -0.042 0.000 1.072 188 L CA 2.421 57.229 54.840 -0.053 0.000 0.755 188 L CB -0.987 41.068 42.059 -0.006 0.000 0.889 188 L HN 0.855 nan 8.230 nan 0.000 0.432 189 K N 0.049 120.433 120.400 -0.027 0.000 2.032 189 K HA -0.137 4.182 4.320 -0.000 0.000 0.209 189 K C 1.977 178.513 176.600 -0.107 0.000 1.048 189 K CA 1.995 58.238 56.287 -0.073 0.000 0.927 189 K CB -0.821 31.640 32.500 -0.065 0.000 0.712 189 K HN 0.444 nan 8.250 nan 0.000 0.441 190 A N -0.408 122.339 122.820 -0.122 0.000 1.972 190 A HA -0.117 4.203 4.320 -0.000 0.000 0.219 190 A C 2.262 179.908 177.584 0.103 0.000 1.169 190 A CA 2.137 54.138 52.037 -0.062 0.000 0.635 190 A CB -1.032 17.816 19.000 -0.253 0.000 0.810 190 A HN 0.478 nan 8.150 nan 0.000 0.446 191 T N -0.512 114.048 114.554 0.011 0.000 2.777 191 T HA -0.091 4.258 4.350 -0.000 0.000 0.266 191 T C 1.856 176.816 174.700 0.433 0.000 1.040 191 T CA 1.619 63.916 62.100 0.329 0.000 1.141 191 T CB -0.266 68.643 68.868 0.069 0.000 0.868 191 T HN 0.173 nan 8.240 nan 0.000 0.444 192 V N 1.630 121.634 119.914 0.150 0.000 2.379 192 V HA -0.088 4.032 4.120 -0.000 0.000 0.245 192 V C 2.231 178.304 176.094 -0.034 0.000 1.044 192 V CA 1.455 63.781 62.300 0.043 0.000 1.036 192 V CB -0.431 31.384 31.823 -0.014 0.000 0.664 192 V HN 0.360 nan 8.190 nan 0.000 0.453 193 D N -0.737 119.645 120.400 -0.031 0.000 2.219 193 D HA -0.114 4.526 4.640 -0.000 0.000 0.205 193 D C 2.100 178.353 176.300 -0.079 0.000 0.970 193 D CA 1.076 55.023 54.000 -0.089 0.000 0.851 193 D CB -0.262 40.474 40.800 -0.106 0.000 0.943 193 D HN 0.414 nan 8.370 nan 0.000 0.488 194 C N -0.049 119.276 119.300 0.041 0.000 2.440 194 C HA -0.056 4.403 4.460 -0.000 0.000 0.278 194 C C 2.837 177.371 174.990 -0.760 0.000 1.295 194 C CA 0.107 59.110 59.018 -0.025 0.000 1.738 194 C CB -0.685 27.271 27.740 0.360 0.000 1.987 194 C HN 0.171 nan 8.230 nan 0.000 0.492 195 V N 0.903 120.235 119.914 -0.971 0.000 2.282 195 V HA -0.269 3.851 4.120 -0.000 0.000 0.249 195 V C 2.468 177.957 176.094 -1.009 0.000 1.057 195 V CA 2.694 64.094 62.300 -1.501 0.000 1.032 195 V CB -1.346 30.093 31.823 -0.641 0.000 0.645 195 V HN 0.597 nan 8.190 nan 0.000 0.447 196 T N 0.497 114.740 114.554 -0.519 0.000 2.652 196 T HA -0.206 4.144 4.350 -0.000 0.000 0.267 196 T C 2.098 176.625 174.700 -0.288 0.000 1.039 196 T CA 1.836 63.733 62.100 -0.338 0.000 1.153 196 T CB -0.579 68.164 68.868 -0.208 0.000 0.863 196 T HN 0.590 nan 8.240 nan 0.000 0.428 197 A N 2.225 124.926 122.820 -0.198 0.000 1.865 197 A HA -0.074 4.246 4.320 -0.000 0.000 0.217 197 A C 2.059 179.803 177.584 0.268 0.000 1.191 197 A CA 2.065 54.131 52.037 0.050 0.000 0.623 197 A CB -1.032 18.023 19.000 0.091 0.000 0.826 197 A HN 0.664 nan 8.150 nan 0.000 0.444 198 F N -0.494 119.616 119.950 0.266 0.000 2.407 198 F HA 0.339 4.865 4.527 -0.000 0.000 0.299 198 F C 2.105 177.910 175.800 0.008 0.000 1.097 198 F CA 0.193 58.392 58.000 0.332 0.000 1.422 198 F CB -1.095 38.148 39.000 0.406 0.000 1.067 198 F HN 0.177 nan 8.300 nan 0.000 0.539 199 A N 0.383 123.034 122.820 -0.281 0.000 1.970 199 A HA -0.005 4.315 4.320 -0.000 0.000 0.216 199 A C 2.112 179.501 177.584 -0.324 0.000 1.170 199 A CA 1.383 52.913 52.037 -0.845 0.000 0.645 199 A CB -0.481 17.664 19.000 -1.426 0.000 0.816 199 A HN 0.525 nan 8.150 nan 0.000 0.447 200 E N -1.125 118.965 120.200 -0.182 0.000 2.434 200 E HA 0.063 4.413 4.350 -0.000 0.000 0.207 200 E C -0.334 176.186 176.600 -0.132 0.000 0.929 200 E CA -0.042 56.281 56.400 -0.129 0.000 1.001 200 E CB 0.459 30.081 29.700 -0.129 0.000 1.016 200 E HN 0.352 nan 8.360 nan 0.000 0.502 201 T N 2.021 116.485 114.554 -0.150 0.000 2.834 201 T HA 0.054 4.403 4.350 -0.000 0.000 0.298 201 T C -0.311 174.035 174.700 -0.591 0.000 0.966 201 T CA -0.016 61.842 62.100 -0.404 0.000 1.141 201 T CB 0.804 69.362 68.868 -0.517 0.000 0.905 201 T HN -0.076 nan 8.240 nan 0.000 0.535 202 D N 2.033 122.111 120.400 -0.536 0.000 2.359 202 D HA 0.214 4.854 4.640 -0.000 0.000 0.230 202 D C -0.252 175.732 176.300 -0.526 0.000 1.118 202 D CA -0.810 52.944 54.000 -0.410 0.000 0.844 202 D CB 0.358 41.012 40.800 -0.244 0.000 1.059 202 D HN 0.428 nan 8.370 nan 0.000 0.493 203 F N 2.343 122.210 119.950 -0.139 0.000 2.641 203 F HA 0.277 4.804 4.527 -0.000 0.000 0.302 203 F C 2.119 177.852 175.800 -0.110 0.000 1.098 203 F CA -0.434 57.490 58.000 -0.127 0.000 1.318 203 F CB 0.148 39.062 39.000 -0.142 0.000 1.035 203 F HN 0.200 nan 8.300 nan 0.000 0.551 204 R N 0.840 121.336 120.500 -0.007 0.000 2.103 204 R HA -0.170 4.169 4.340 -0.000 0.000 0.242 204 R C -0.563 175.724 176.300 -0.021 0.000 1.142 204 R CA 1.816 57.894 56.100 -0.038 0.000 0.960 204 R CB -1.784 28.460 30.300 -0.093 0.000 0.858 204 R HN 0.244 nan 8.270 nan 0.000 0.439 205 P HA -0.084 nan 4.420 nan 0.000 0.218 205 P C 0.124 177.422 177.300 -0.003 0.000 1.149 205 P CA 1.244 64.328 63.100 -0.026 0.000 0.817 205 P CB 0.065 31.739 31.700 -0.043 0.000 0.785 206 D N -1.412 119.005 120.400 0.028 0.000 2.144 206 D HA -0.131 4.509 4.640 -0.000 0.000 0.199 206 D C 1.863 178.183 176.300 0.032 0.000 0.984 206 D CA 1.066 55.096 54.000 0.050 0.000 0.834 206 D CB -0.636 40.243 40.800 0.133 0.000 0.955 206 D HN 0.028 nan 8.370 nan 0.000 0.465 207 M N 0.613 120.230 119.600 0.030 0.000 2.108 207 M HA -0.072 4.408 4.480 -0.000 0.000 0.261 207 M C 2.240 178.543 176.300 0.005 0.000 1.066 207 M CA 1.097 56.404 55.300 0.012 0.000 1.107 207 M CB -1.181 31.421 32.600 0.003 0.000 1.356 207 M HN 0.070 nan 8.290 nan 0.000 0.406 208 A N -0.171 122.649 122.820 -0.000 0.000 2.121 208 A HA -0.113 4.207 4.320 -0.000 0.000 0.218 208 A C 2.125 179.706 177.584 -0.004 0.000 1.154 208 A CA 1.157 53.191 52.037 -0.004 0.000 0.679 208 A CB -0.424 18.570 19.000 -0.010 0.000 0.795 208 A HN 0.491 nan 8.150 nan 0.000 0.458 209 K N -0.655 119.743 120.400 -0.004 0.000 2.393 209 K HA 0.237 4.557 4.320 -0.000 0.000 0.193 209 K C -0.442 176.156 176.600 -0.004 0.000 1.026 209 K CA 0.027 56.308 56.287 -0.010 0.000 1.064 209 K CB 0.197 32.685 32.500 -0.021 0.000 0.833 209 K HN 0.450 nan 8.250 nan 0.000 0.521 210 I N 3.426 123.999 120.570 0.005 0.000 2.363 210 I HA -0.045 4.125 4.170 -0.000 0.000 0.292 210 I C 0.144 176.271 176.117 0.017 0.000 1.075 210 I CA -0.022 61.287 61.300 0.014 0.000 1.333 210 I CB 0.564 38.575 38.000 0.019 0.000 1.415 210 I HN 0.087 nan 8.210 nan 0.000 0.502 211 D N 6.461 126.872 120.400 0.019 0.000 2.696 211 D HA 0.174 4.814 4.640 -0.000 0.000 0.269 211 D C -0.286 176.032 176.300 0.029 0.000 1.319 211 D CA -0.165 53.846 54.000 0.019 0.000 0.826 211 D CB 0.109 40.915 40.800 0.009 0.000 1.086 211 D HN 0.205 nan 8.370 nan 0.000 0.481 212 V N -4.279 115.662 119.914 0.045 0.000 3.102 212 V HA 0.749 4.869 4.120 -0.000 0.000 0.312 212 V C -2.911 173.238 176.094 0.091 0.000 1.135 212 V CA -2.647 59.689 62.300 0.060 0.000 1.022 212 V CB 1.505 33.369 31.823 0.069 0.000 1.056 212 V HN -0.273 nan 8.190 nan 0.000 0.436 213 P HA 0.306 nan 4.420 nan 0.000 0.264 213 P C -0.471 177.031 177.300 0.336 0.000 1.183 213 P CA 0.639 63.849 63.100 0.183 0.000 0.763 213 P CB 0.281 32.038 31.700 0.094 0.000 0.807 214 T N 3.497 118.212 114.554 0.269 0.000 2.928 214 T HA 0.487 4.837 4.350 -0.000 0.000 0.296 214 T C -1.021 173.663 174.700 -0.027 0.000 1.000 214 T CA -0.402 61.755 62.100 0.096 0.000 0.989 214 T CB 0.738 69.633 68.868 0.045 0.000 1.005 214 T HN 0.160 nan 8.240 nan 0.000 0.442 215 L N 4.707 125.708 121.223 -0.369 0.000 2.333 215 L HA 0.791 5.131 4.340 -0.000 0.000 0.280 215 L C -1.142 175.596 176.870 -0.222 0.000 1.004 215 L CA -0.535 54.107 54.840 -0.330 0.000 0.820 215 L CB 1.368 43.043 42.059 -0.639 0.000 1.247 215 L HN 0.436 nan 8.230 nan 0.000 0.416 216 V N 6.758 126.615 119.914 -0.096 0.000 2.370 216 V HA 0.491 4.611 4.120 -0.000 0.000 0.279 216 V C 0.147 176.217 176.094 -0.041 0.000 1.029 216 V CA -0.293 61.987 62.300 -0.032 0.000 0.870 216 V CB 1.183 33.024 31.823 0.029 0.000 0.984 216 V HN 0.634 nan 8.190 nan 0.000 0.451 217 I N 4.369 124.906 120.570 -0.054 0.000 2.465 217 I HA 0.569 4.739 4.170 -0.000 0.000 0.291 217 I C -0.719 175.279 176.117 -0.198 0.000 1.014 217 I CA -0.507 60.657 61.300 -0.227 0.000 1.093 217 I CB 1.890 39.693 38.000 -0.328 0.000 1.267 217 I HN 0.662 nan 8.210 nan 0.000 0.431 218 H N 2.520 121.289 119.070 -0.501 0.000 2.974 218 H HA 0.523 5.079 4.556 -0.000 0.000 0.366 218 H C -0.164 174.766 175.328 -0.663 0.000 1.155 218 H CA -0.436 55.390 56.048 -0.371 0.000 1.186 218 H CB 2.061 31.845 29.762 0.035 0.000 1.799 218 H HN 0.721 nan 8.280 nan 0.000 0.541 219 G N 1.100 109.620 108.800 -0.467 0.000 2.432 219 G HA2 0.096 4.056 3.960 -0.000 0.000 0.257 219 G HA3 0.096 4.056 3.960 -0.000 0.000 0.257 219 G C 0.329 175.141 174.900 -0.146 0.000 1.238 219 G CA -0.194 44.686 45.100 -0.366 0.000 0.838 219 G HN 0.832 nan 8.290 nan 0.000 0.547 220 D N 0.586 120.844 120.400 -0.235 0.000 2.339 220 D HA 0.044 4.683 4.640 -0.000 0.000 0.217 220 D C 1.536 177.821 176.300 -0.025 0.000 1.050 220 D CA 0.250 54.144 54.000 -0.177 0.000 0.856 220 D CB 0.129 40.749 40.800 -0.301 0.000 0.922 220 D HN 0.413 nan 8.370 nan 0.000 0.518 221 G N 0.016 108.808 108.800 -0.012 0.000 3.523 221 G HA2 -0.024 3.936 3.960 -0.000 0.000 0.270 221 G HA3 -0.024 3.936 3.960 -0.000 0.000 0.270 221 G C 0.019 174.957 174.900 0.063 0.000 1.134 221 G CA -0.479 44.639 45.100 0.030 0.000 0.825 221 G HN 0.085 nan 8.290 nan 0.000 0.534 222 D N 0.792 121.258 120.400 0.110 0.000 2.349 222 D HA 0.048 4.688 4.640 -0.000 0.000 0.266 222 D C 1.208 177.574 176.300 0.111 0.000 1.293 222 D CA 0.174 54.263 54.000 0.149 0.000 0.926 222 D CB 0.819 41.790 40.800 0.285 0.000 1.090 222 D HN 0.311 nan 8.370 nan 0.000 0.502 223 Q N 2.871 122.705 119.800 0.056 0.000 2.425 223 Q HA 0.008 4.348 4.340 -0.000 0.000 0.204 223 Q C 1.179 177.209 176.000 0.051 0.000 0.933 223 Q CA 0.257 56.090 55.803 0.051 0.000 0.939 223 Q CB 0.849 29.603 28.738 0.027 0.000 1.044 223 Q HN 0.561 nan 8.270 nan 0.000 0.513 224 I N -0.760 119.781 120.570 -0.048 0.000 2.947 224 I HA 0.032 4.202 4.170 -0.000 0.000 0.263 224 I C 0.706 176.849 176.117 0.043 0.000 1.130 224 I CA 0.649 61.913 61.300 -0.060 0.000 1.448 224 I CB 0.240 37.958 38.000 -0.469 0.000 1.222 224 I HN -0.208 nan 8.210 nan 0.000 0.453 225 V N 4.832 124.656 119.914 -0.150 0.000 2.284 225 V HA 0.292 4.411 4.120 -0.000 0.000 0.274 225 V C -2.395 173.787 176.094 0.148 0.000 1.023 225 V CA -1.516 60.682 62.300 -0.169 0.000 0.808 225 V CB 1.101 32.706 31.823 -0.363 0.000 1.035 225 V HN 0.085 nan 8.190 nan 0.000 0.445 226 P HA 0.040 nan 4.420 nan 0.000 0.267 226 P C 0.912 178.221 177.300 0.015 0.000 1.205 226 P CA -0.003 63.183 63.100 0.143 0.000 0.765 226 P CB 0.816 32.591 31.700 0.125 0.000 0.828 227 F N 4.325 124.175 119.950 -0.168 0.000 2.063 227 F HA -0.279 4.247 4.527 -0.000 0.000 0.298 227 F C 1.918 177.537 175.800 -0.301 0.000 1.109 227 F CA 1.759 59.465 58.000 -0.491 0.000 1.212 227 F CB -0.145 38.702 39.000 -0.256 0.000 0.973 227 F HN 0.265 nan 8.300 nan 0.000 0.480 228 E N -0.311 119.608 120.200 -0.467 0.000 2.153 228 E HA -0.188 4.162 4.350 -0.000 0.000 0.194 228 E C 2.097 178.478 176.600 -0.365 0.000 0.988 228 E CA 1.876 57.967 56.400 -0.516 0.000 0.811 228 E CB -0.636 28.945 29.700 -0.197 0.000 0.746 228 E HN 0.610 nan 8.360 nan 0.000 0.466 229 T N -2.673 111.762 114.554 -0.199 0.000 3.069 229 T HA 0.103 4.453 4.350 -0.000 0.000 0.252 229 T C 1.365 176.098 174.700 0.055 0.000 1.053 229 T CA 0.692 62.784 62.100 -0.014 0.000 0.964 229 T CB 0.257 69.150 68.868 0.042 0.000 1.005 229 T HN 0.155 nan 8.240 nan 0.000 0.532 230 T N -1.779 112.690 114.554 -0.140 0.000 3.216 230 T HA 0.439 4.789 4.350 -0.000 0.000 0.167 230 T C 2.176 176.763 174.700 -0.188 0.000 0.905 230 T CA 0.620 62.656 62.100 -0.107 0.000 1.042 230 T CB -0.620 68.205 68.868 -0.072 0.000 1.787 230 T HN 0.085 nan 8.240 nan 0.000 0.355 231 G N 1.483 110.114 108.800 -0.281 0.000 2.469 231 G HA2 -0.267 3.692 3.960 -0.000 0.000 0.219 231 G HA3 -0.267 3.692 3.960 -0.000 0.000 0.219 231 G C 1.585 176.397 174.900 -0.146 0.000 1.150 231 G CA 1.403 46.459 45.100 -0.074 0.000 0.763 231 G HN 0.687 nan 8.290 nan 0.000 0.561 232 K N 0.040 120.122 120.400 -0.530 0.000 2.074 232 K HA -0.096 4.223 4.320 -0.000 0.000 0.209 232 K C 2.505 178.972 176.600 -0.221 0.000 1.048 232 K CA 1.687 57.664 56.287 -0.517 0.000 0.926 232 K CB -0.225 31.653 32.500 -1.037 0.000 0.713 232 K HN 0.276 nan 8.250 nan 0.000 0.444 233 V N 0.693 120.494 119.914 -0.188 0.000 2.649 233 V HA -0.098 4.021 4.120 -0.000 0.000 0.248 233 V C 2.391 178.456 176.094 -0.049 0.000 1.054 233 V CA 1.491 63.745 62.300 -0.077 0.000 1.073 233 V CB -0.336 31.480 31.823 -0.013 0.000 0.699 233 V HN 0.412 nan 8.190 nan 0.000 0.463 234 A N 0.625 123.413 122.820 -0.052 0.000 1.877 234 A HA -0.117 4.203 4.320 -0.000 0.000 0.216 234 A C 2.437 180.012 177.584 -0.014 0.000 1.186 234 A CA 2.036 54.056 52.037 -0.029 0.000 0.620 234 A CB -0.836 18.149 19.000 -0.026 0.000 0.822 234 A HN 0.557 nan 8.150 nan 0.000 0.443 235 A N -0.226 122.590 122.820 -0.006 0.000 1.978 235 A HA -0.192 4.128 4.320 -0.000 0.000 0.220 235 A C 1.884 179.473 177.584 0.008 0.000 1.170 235 A CA 1.772 53.816 52.037 0.012 0.000 0.636 235 A CB -0.463 18.558 19.000 0.035 0.000 0.810 235 A HN 0.688 nan 8.150 nan 0.000 0.448 236 E N -0.445 119.753 120.200 -0.004 0.000 2.122 236 E HA 0.048 4.397 4.350 -0.000 0.000 0.190 236 E C 1.756 178.357 176.600 0.000 0.000 0.977 236 E CA 0.567 56.967 56.400 -0.000 0.000 0.820 236 E CB -0.160 29.535 29.700 -0.007 0.000 0.770 236 E HN 0.594 nan 8.360 nan 0.000 0.462 237 L N 0.928 122.148 121.223 -0.005 0.000 2.291 237 L HA 0.049 4.389 4.340 -0.000 0.000 0.214 237 L C 0.902 177.772 176.870 0.001 0.000 1.120 237 L CA 0.361 55.199 54.840 -0.004 0.000 0.799 237 L CB 0.048 42.100 42.059 -0.012 0.000 0.925 237 L HN 0.063 nan 8.230 nan 0.000 0.446 238 I N 0.918 121.490 120.570 0.004 0.000 2.304 238 I HA 0.061 4.231 4.170 -0.000 0.000 0.291 238 I C 0.574 176.701 176.117 0.017 0.000 1.018 238 I CA -0.362 60.944 61.300 0.010 0.000 1.260 238 I CB 1.048 39.055 38.000 0.011 0.000 1.390 238 I HN -0.011 nan 8.210 nan 0.000 0.475 239 K N 5.533 125.943 120.400 0.017 0.000 2.466 239 K HA 0.077 4.397 4.320 -0.000 0.000 0.278 239 K C 1.107 177.725 176.600 0.029 0.000 1.048 239 K CA 1.153 57.452 56.287 0.020 0.000 1.088 239 K CB 0.123 32.633 32.500 0.016 0.000 0.884 239 K HN 0.935 nan 8.250 nan 0.000 0.478 240 G N 2.115 110.934 108.800 0.031 0.000 2.179 240 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.260 240 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.260 240 G C 0.213 175.146 174.900 0.056 0.000 0.977 240 G CA 0.071 45.196 45.100 0.042 0.000 0.641 240 G HN 0.966 nan 8.290 nan 0.000 0.533 241 A N 0.021 122.870 122.820 0.049 0.000 2.520 241 A HA 0.506 4.826 4.320 -0.000 0.000 0.235 241 A C 0.552 178.169 177.584 0.055 0.000 1.065 241 A CA 1.147 53.214 52.037 0.051 0.000 0.764 241 A CB 0.310 19.328 19.000 0.029 0.000 1.002 241 A HN 0.926 nan 8.150 nan 0.000 0.502 242 E N 0.854 121.090 120.200 0.061 0.000 2.202 242 E HA 0.558 4.908 4.350 -0.000 0.000 0.272 242 E C -1.599 175.021 176.600 0.032 0.000 0.951 242 E CA -0.729 55.706 56.400 0.058 0.000 0.813 242 E CB 1.162 30.916 29.700 0.089 0.000 1.151 242 E HN 0.540 nan 8.360 nan 0.000 0.398 243 L N 3.511 124.757 121.223 0.039 0.000 2.333 243 L HA 0.478 4.818 4.340 -0.000 0.000 0.280 243 L C -1.386 175.494 176.870 0.017 0.000 1.004 243 L CA -0.315 54.547 54.840 0.038 0.000 0.820 243 L CB 1.293 43.400 42.059 0.079 0.000 1.247 243 L HN 0.474 nan 8.230 nan 0.000 0.416 244 K N 4.575 124.958 120.400 -0.028 0.000 2.323 244 K HA 0.633 4.953 4.320 -0.000 0.000 0.259 244 K C -1.458 175.042 176.600 -0.167 0.000 0.947 244 K CA -0.849 55.408 56.287 -0.051 0.000 0.819 244 K CB 2.463 34.961 32.500 -0.004 0.000 1.109 244 K HN 0.385 nan 8.250 nan 0.000 0.429 245 V N 4.197 124.020 119.914 -0.150 0.000 2.347 245 V HA 0.204 4.324 4.120 -0.000 0.000 0.280 245 V C -0.849 175.169 176.094 -0.128 0.000 1.021 245 V CA -0.871 61.242 62.300 -0.312 0.000 0.847 245 V CB 0.453 32.015 31.823 -0.435 0.000 0.990 245 V HN 0.569 nan 8.190 nan 0.000 0.444 246 Y N 3.779 123.809 120.300 -0.450 0.000 2.404 246 Y HA 0.289 4.838 4.550 -0.000 0.000 0.344 246 Y C 0.681 176.360 175.900 -0.368 0.000 0.995 246 Y CA -1.235 56.604 58.100 -0.435 0.000 1.201 246 Y CB 0.710 38.741 38.460 -0.715 0.000 1.151 246 Y HN 0.590 nan 8.280 nan 0.000 0.517 247 K N 3.984 124.333 120.400 -0.086 0.000 2.416 247 K HA -0.013 4.307 4.320 -0.000 0.000 0.283 247 K C -0.005 176.565 176.600 -0.050 0.000 1.037 247 K CA 0.274 56.511 56.287 -0.082 0.000 0.995 247 K CB 0.206 32.674 32.500 -0.053 0.000 0.938 247 K HN 0.720 nan 8.250 nan 0.000 0.475 248 D N 0.594 120.963 120.400 -0.052 0.000 3.059 248 D HA -0.217 4.423 4.640 -0.000 0.000 0.213 248 D C -0.449 175.851 176.300 -0.001 0.000 1.144 248 D CA 1.431 55.425 54.000 -0.010 0.000 0.975 248 D CB -1.389 39.423 40.800 0.021 0.000 1.125 248 D HN 0.663 nan 8.370 nan 0.000 0.412 249 A N 0.781 123.534 122.820 -0.111 0.000 2.388 249 A HA 0.535 4.855 4.320 -0.000 0.000 0.257 249 A C -1.666 175.889 177.584 -0.049 0.000 1.095 249 A CA -0.678 51.245 52.037 -0.190 0.000 0.791 249 A CB 0.709 19.348 19.000 -0.601 0.000 1.029 249 A HN 0.015 nan 8.150 nan 0.000 0.489 250 P HA 0.131 nan 4.420 nan 0.000 0.302 250 P C 0.371 177.721 177.300 0.084 0.000 1.307 250 P CA -0.077 63.056 63.100 0.055 0.000 0.754 250 P CB 0.568 32.300 31.700 0.054 0.000 1.298 251 H N -0.193 118.798 119.070 -0.130 0.000 2.321 251 H HA -0.034 4.522 4.556 -0.000 0.000 0.300 251 H C 1.568 176.698 175.328 -0.330 0.000 1.087 251 H CA 2.342 58.271 56.048 -0.198 0.000 1.319 251 H CB -1.019 28.511 29.762 -0.387 0.000 1.379 251 H HN 0.513 nan 8.280 nan 0.000 0.501 252 G N -0.108 108.219 108.800 -0.789 0.000 3.471 252 G HA2 0.027 3.987 3.960 -0.000 0.000 0.254 252 G HA3 0.027 3.987 3.960 -0.000 0.000 0.254 252 G C 0.654 175.348 174.900 -0.344 0.000 1.199 252 G CA 0.077 44.594 45.100 -0.972 0.000 1.683 252 G HN 0.571 nan 8.290 nan 0.000 0.625 253 F N -0.902 118.861 119.950 -0.312 0.000 2.604 253 F HA 0.293 4.820 4.527 -0.000 0.000 0.298 253 F C 2.027 177.783 175.800 -0.073 0.000 1.131 253 F CA 0.139 58.089 58.000 -0.084 0.000 1.457 253 F CB -0.033 38.909 39.000 -0.097 0.000 1.095 253 F HN 0.189 nan 8.300 nan 0.000 0.574 254 A N 0.559 122.987 122.820 -0.652 0.000 2.121 254 A HA 0.031 4.351 4.320 -0.000 0.000 0.218 254 A C 2.142 179.604 177.584 -0.203 0.000 1.154 254 A CA 1.638 53.406 52.037 -0.447 0.000 0.679 254 A CB -0.989 17.575 19.000 -0.726 0.000 0.795 254 A HN 0.342 nan 8.150 nan 0.000 0.458 255 V N -0.447 119.392 119.914 -0.125 0.000 2.436 255 V HA -0.118 4.002 4.120 -0.000 0.000 0.240 255 V C 2.889 178.958 176.094 -0.041 0.000 1.040 255 V CA 2.108 64.365 62.300 -0.072 0.000 1.052 255 V CB -0.830 31.023 31.823 0.050 0.000 0.707 255 V HN 0.742 nan 8.190 nan 0.000 0.469 256 T N -1.777 112.828 114.554 0.085 0.000 2.951 256 T HA -0.160 4.190 4.350 -0.000 0.000 0.268 256 T C 1.116 175.784 174.700 -0.053 0.000 1.073 256 T CA 1.427 63.562 62.100 0.058 0.000 1.134 256 T CB -0.343 68.648 68.868 0.206 0.000 0.884 256 T HN 0.576 nan 8.240 nan 0.000 0.479 257 H N 0.153 119.258 119.070 0.058 0.000 2.481 257 H HA 0.759 5.315 4.556 -0.000 0.000 0.273 257 H C 1.652 177.001 175.328 0.035 0.000 1.145 257 H CA -0.232 55.843 56.048 0.044 0.000 0.964 257 H CB -0.034 29.802 29.762 0.124 0.000 1.722 257 H HN 0.413 nan 8.280 nan 0.000 0.573 258 A N 0.286 123.118 122.820 0.021 0.000 1.908 258 A HA -0.252 4.067 4.320 -0.000 0.000 0.218 258 A C 2.218 179.770 177.584 -0.055 0.000 1.181 258 A CA 1.857 53.876 52.037 -0.030 0.000 0.627 258 A CB -0.177 18.732 19.000 -0.151 0.000 0.818 258 A HN 0.553 nan 8.150 nan 0.000 0.445 259 Q N -0.896 118.853 119.800 -0.086 0.000 2.046 259 Q HA -0.244 4.095 4.340 -0.000 0.000 0.200 259 Q C 2.321 178.256 176.000 -0.109 0.000 0.975 259 Q CA 1.710 57.443 55.803 -0.116 0.000 0.836 259 Q CB -0.209 28.481 28.738 -0.081 0.000 0.896 259 Q HN 0.798 nan 8.270 nan 0.000 0.428 260 Q N 0.053 119.809 119.800 -0.072 0.000 2.077 260 Q HA -0.222 4.118 4.340 -0.000 0.000 0.206 260 Q C 2.167 178.203 176.000 0.060 0.000 0.989 260 Q CA 1.742 57.499 55.803 -0.076 0.000 0.853 260 Q CB -0.171 28.416 28.738 -0.252 0.000 0.907 260 Q HN 0.427 nan 8.270 nan 0.000 0.418 261 L N 0.954 122.287 121.223 0.183 0.000 2.093 261 L HA -0.153 4.187 4.340 -0.000 0.000 0.208 261 L C 1.605 178.523 176.870 0.080 0.000 1.085 261 L CA 1.745 56.754 54.840 0.281 0.000 0.755 261 L CB -0.611 41.656 42.059 0.345 0.000 0.904 261 L HN 0.203 nan 8.230 nan 0.000 0.435 262 N N 0.330 118.958 118.700 -0.121 0.000 2.069 262 N HA -0.204 4.536 4.740 -0.000 0.000 0.191 262 N C 1.739 177.066 175.510 -0.304 0.000 1.031 262 N CA 1.890 54.684 53.050 -0.427 0.000 0.852 262 N CB -0.293 37.453 38.487 -1.234 0.000 1.018 262 N HN 0.563 nan 8.380 nan 0.000 0.423 263 E N 0.469 120.551 120.200 -0.198 0.000 2.077 263 E HA -0.143 4.207 4.350 -0.000 0.000 0.193 263 E C 1.084 177.744 176.600 0.101 0.000 0.989 263 E CA 0.966 57.384 56.400 0.030 0.000 0.800 263 E CB -0.052 29.671 29.700 0.039 0.000 0.746 263 E HN 0.321 nan 8.360 nan 0.000 0.452 264 D N 0.680 121.146 120.400 0.111 0.000 2.144 264 D HA -0.127 4.513 4.640 -0.000 0.000 0.199 264 D C 2.033 178.428 176.300 0.159 0.000 0.984 264 D CA 0.795 54.887 54.000 0.152 0.000 0.834 264 D CB -0.098 40.823 40.800 0.202 0.000 0.955 264 D HN 0.160 nan 8.370 nan 0.000 0.465 265 L N -0.041 121.265 121.223 0.137 0.000 2.072 265 L HA -0.116 4.223 4.340 -0.000 0.000 0.205 265 L C 2.388 179.345 176.870 0.146 0.000 1.079 265 L CA 0.335 55.259 54.840 0.140 0.000 0.752 265 L CB -0.267 41.872 42.059 0.134 0.000 0.906 265 L HN 0.058 nan 8.230 nan 0.000 0.436 266 L N 0.220 121.543 121.223 0.167 0.000 2.042 266 L HA -0.180 4.160 4.340 -0.000 0.000 0.210 266 L C 2.619 179.578 176.870 0.148 0.000 1.076 266 L CA 2.025 56.967 54.840 0.170 0.000 0.749 266 L CB -0.591 41.670 42.059 0.336 0.000 0.893 266 L HN 0.162 nan 8.230 nan 0.000 0.432 267 A N -1.283 121.637 122.820 0.167 0.000 1.930 267 A HA -0.241 4.079 4.320 -0.000 0.000 0.217 267 A C 2.241 179.918 177.584 0.156 0.000 1.175 267 A CA 1.634 53.759 52.037 0.148 0.000 0.627 267 A CB -1.094 17.991 19.000 0.142 0.000 0.815 267 A HN 0.522 nan 8.150 nan 0.000 0.443 268 F N 0.545 120.514 119.950 0.033 0.000 2.134 268 F HA -0.131 4.396 4.527 -0.000 0.000 0.299 268 F C 1.832 177.632 175.800 -0.001 0.000 1.097 268 F CA 1.690 59.699 58.000 0.015 0.000 1.264 268 F CB -0.289 38.712 39.000 0.002 0.000 1.001 268 F HN 0.137 nan 8.300 nan 0.000 0.479 269 L N -0.043 121.180 121.223 0.001 0.000 2.141 269 L HA -0.182 4.158 4.340 -0.000 0.000 0.209 269 L C 2.145 178.986 176.870 -0.048 0.000 1.094 269 L CA 1.383 56.147 54.840 -0.126 0.000 0.763 269 L CB -0.530 41.364 42.059 -0.275 0.000 0.908 269 L HN 0.012 nan 8.230 nan 0.000 0.437 270 K N 0.029 120.440 120.400 0.018 0.000 2.426 270 K HA 0.006 4.326 4.320 -0.000 0.000 0.193 270 K C 0.793 177.389 176.600 -0.006 0.000 1.028 270 K CA -0.212 56.108 56.287 0.055 0.000 1.047 270 K CB 0.081 32.642 32.500 0.102 0.000 0.821 270 K HN 0.359 nan 8.250 nan 0.000 0.513 271 R N 0.000 120.455 120.500 -0.074 0.000 2.786 271 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 271 R CA 0.000 56.060 56.100 -0.067 0.000 0.921 271 R CB 0.000 30.221 30.300 -0.131 0.000 0.687 271 R HN 0.000 nan 8.270 nan 0.000 0.535