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 2x8k_1_C DATA FIRST_RESID 9 DATA SEQUENCE KVFTMMYDGQ DLTDYFLVQE VRGRSVYSIE MGKRTIAGVD GGVITTESLP DATA SEQUENCE ARELEVDAIV FGDGTETDLR RRIEYLNFLL HRDTDVPITF SDEPSRTYYG DATA SEQUENCE RYEFATEGDX XGGFHKVTLN FYCQDPLKYG PEVTTDVTTA STPVKNTGLA DATA SEQUENCE VTNPTIRCVF STSATEYEMQ LLDGSTVVKF LKVVYGFNTG DTLVIDCHER DATA SEQUENCE SVTLNGQDIM PALLIQSDWI QLKPQVNTYL KATQPSTIVF TEKFL 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 9 K HA 0.000 nan 4.320 nan 0.000 0.191 9 K C 0.000 176.626 176.600 0.043 0.000 0.988 9 K CA 0.000 56.298 56.287 0.019 0.000 0.838 9 K CB 0.000 32.510 32.500 0.016 0.000 1.064 10 V N -1.201 118.744 119.914 0.052 0.000 3.441 10 V HA 0.714 4.834 4.120 -0.001 0.000 0.300 10 V C 0.886 177.063 176.094 0.138 0.000 1.091 10 V CA -0.966 61.396 62.300 0.104 0.000 1.099 10 V CB 0.485 32.374 31.823 0.111 0.000 1.138 10 V HN 0.893 nan 8.190 nan 0.000 0.471 11 F N 2.710 122.692 119.950 0.054 0.000 2.502 11 F HA 0.455 4.982 4.527 -0.001 0.000 0.371 11 F C 0.756 176.605 175.800 0.081 0.000 1.083 11 F CA 0.105 58.147 58.000 0.071 0.000 1.174 11 F CB 0.054 39.100 39.000 0.077 0.000 1.096 11 F HN 0.876 nan 8.300 nan 0.000 0.545 12 T N 5.366 119.658 114.554 -0.436 0.000 2.859 12 T HA 0.464 4.814 4.350 -0.001 0.000 0.281 12 T C -0.437 173.965 174.700 -0.496 0.000 1.005 12 T CA -1.008 60.892 62.100 -0.332 0.000 1.025 12 T CB 1.568 70.331 68.868 -0.174 0.000 0.977 12 T HN 0.767 nan 8.240 nan 0.000 0.458 13 M N 4.317 123.769 119.600 -0.247 0.000 2.181 13 M HA 0.458 4.938 4.480 -0.001 0.000 0.323 13 M C -1.486 174.700 176.300 -0.190 0.000 1.004 13 M CA -0.900 54.273 55.300 -0.211 0.000 0.941 13 M CB 1.431 34.067 32.600 0.059 0.000 1.579 13 M HN 0.557 nan 8.290 nan 0.000 0.427 14 M N 5.069 124.517 119.600 -0.253 0.000 2.268 14 M HA 0.326 4.805 4.480 -0.001 0.000 0.344 14 M C -1.551 174.684 176.300 -0.108 0.000 1.106 14 M CA -0.412 54.800 55.300 -0.146 0.000 1.010 14 M CB 1.176 33.688 32.600 -0.148 0.000 1.649 14 M HN 0.692 nan 8.290 nan 0.000 0.443 15 Y N 2.664 122.868 120.300 -0.161 0.000 2.327 15 Y HA 0.267 4.816 4.550 -0.001 0.000 0.325 15 Y C 0.014 175.866 175.900 -0.081 0.000 0.999 15 Y CA -0.439 57.584 58.100 -0.128 0.000 1.195 15 Y CB 0.756 39.184 38.460 -0.053 0.000 1.132 15 Y HN 0.878 nan 8.280 nan 0.000 0.455 16 D N 4.652 124.833 120.400 -0.365 0.000 2.772 16 D HA -0.181 4.458 4.640 -0.001 0.000 0.233 16 D C 1.080 177.295 176.300 -0.142 0.000 1.143 16 D CA 2.093 55.916 54.000 -0.296 0.000 0.700 16 D CB -1.172 39.388 40.800 -0.399 0.000 1.076 16 D HN 1.427 nan 8.370 nan 0.000 0.430 17 G N -0.473 108.264 108.800 -0.104 0.000 2.155 17 G HA2 -0.358 3.601 3.960 -0.001 0.000 0.257 17 G HA3 -0.358 3.601 3.960 -0.001 0.000 0.257 17 G C 0.140 175.028 174.900 -0.020 0.000 0.983 17 G CA 0.781 45.846 45.100 -0.058 0.000 0.676 17 G HN 0.597 nan 8.290 nan 0.000 0.528 18 Q N 0.167 119.968 119.800 0.001 0.000 2.293 18 Q HA 0.463 4.803 4.340 -0.001 0.000 0.261 18 Q C -0.833 175.206 176.000 0.065 0.000 0.960 18 Q CA -0.809 55.028 55.803 0.057 0.000 0.882 18 Q CB 1.760 30.537 28.738 0.066 0.000 1.275 18 Q HN 0.179 nan 8.270 nan 0.000 0.445 19 D N 3.244 123.697 120.400 0.088 0.000 2.402 19 D HA 0.064 4.704 4.640 -0.001 0.000 0.235 19 D C 0.425 176.787 176.300 0.104 0.000 1.226 19 D CA 0.108 54.137 54.000 0.048 0.000 0.918 19 D CB 0.687 41.501 40.800 0.024 0.000 1.043 19 D HN 0.619 nan 8.370 nan 0.000 0.506 20 L N 2.515 123.736 121.223 -0.003 0.000 2.201 20 L HA -0.124 4.215 4.340 -0.001 0.000 0.212 20 L C 2.254 178.797 176.870 -0.546 0.000 1.105 20 L CA 1.180 55.937 54.840 -0.138 0.000 0.775 20 L CB -0.552 41.431 42.059 -0.127 0.000 0.913 20 L HN 0.441 nan 8.230 nan 0.000 0.440 21 T N -4.755 109.543 114.554 -0.426 0.000 3.155 21 T HA -0.083 4.266 4.350 -0.001 0.000 0.264 21 T C 1.010 175.657 174.700 -0.089 0.000 1.160 21 T CA 0.529 62.409 62.100 -0.366 0.000 1.075 21 T CB -0.312 68.502 68.868 -0.091 0.000 0.921 21 T HN 0.168 nan 8.240 nan 0.000 0.533 22 D N 0.065 120.403 120.400 -0.103 0.000 2.348 22 D HA 0.123 4.762 4.640 -0.001 0.000 0.211 22 D C 0.645 176.754 176.300 -0.318 0.000 0.998 22 D CA 0.538 54.427 54.000 -0.185 0.000 0.873 22 D CB 0.029 40.593 40.800 -0.393 0.000 0.925 22 D HN 0.595 nan 8.370 nan 0.000 0.524 23 Y N -1.039 119.197 120.300 -0.107 0.000 2.535 23 Y HA 0.217 4.766 4.550 -0.001 0.000 0.264 23 Y C 0.517 176.054 175.900 -0.605 0.000 1.087 23 Y CA -0.533 57.474 58.100 -0.156 0.000 1.285 23 Y CB 0.369 38.807 38.460 -0.036 0.000 1.200 23 Y HN -0.173 nan 8.280 nan 0.000 0.514 24 F N -2.361 117.239 119.950 -0.584 0.000 2.685 24 F HA 0.668 5.194 4.527 -0.001 0.000 0.315 24 F C -1.697 173.786 175.800 -0.527 0.000 1.126 24 F CA -1.740 55.749 58.000 -0.850 0.000 0.950 24 F CB 1.432 40.225 39.000 -0.345 0.000 1.360 24 F HN -0.422 nan 8.300 nan 0.000 0.469 25 L N 3.214 124.436 121.223 -0.002 0.000 2.313 25 L HA 0.567 4.906 4.340 -0.001 0.000 0.283 25 L C -1.006 175.992 176.870 0.214 0.000 1.013 25 L CA -0.862 54.111 54.840 0.222 0.000 0.816 25 L CB 1.830 44.023 42.059 0.224 0.000 1.236 25 L HN 0.655 nan 8.230 nan 0.000 0.419 26 V N 6.388 126.460 119.914 0.264 0.000 2.389 26 V HA 0.159 4.278 4.120 -0.001 0.000 0.264 26 V C 1.136 177.211 176.094 -0.031 0.000 1.049 26 V CA -0.188 62.206 62.300 0.157 0.000 0.932 26 V CB 1.155 33.153 31.823 0.292 0.000 1.011 26 V HN 0.847 nan 8.190 nan 0.000 0.475 27 Q N 3.461 123.213 119.800 -0.080 0.000 1.994 27 Q HA -0.017 4.322 4.340 -0.001 0.000 0.198 27 Q C 0.398 176.301 176.000 -0.161 0.000 0.976 27 Q CA 1.344 57.082 55.803 -0.109 0.000 0.828 27 Q CB 0.393 29.070 28.738 -0.102 0.000 0.894 27 Q HN 0.973 nan 8.270 nan 0.000 0.432 28 E N -1.701 118.395 120.200 -0.173 0.000 2.407 28 E HA 0.489 4.839 4.350 -0.001 0.000 0.279 28 E C -1.492 174.985 176.600 -0.206 0.000 1.012 28 E CA -0.674 55.598 56.400 -0.213 0.000 0.800 28 E CB 1.752 31.358 29.700 -0.157 0.000 1.276 28 E HN -0.162 nan 8.360 nan 0.000 0.452 29 V N 1.891 121.648 119.914 -0.261 0.000 2.349 29 V HA 0.443 4.562 4.120 -0.001 0.000 0.284 29 V C -0.210 175.751 176.094 -0.222 0.000 1.014 29 V CA -0.630 61.510 62.300 -0.267 0.000 0.826 29 V CB 0.910 32.441 31.823 -0.487 0.000 1.009 29 V HN 0.579 nan 8.190 nan 0.000 0.431 30 R N 2.236 122.649 120.500 -0.144 0.000 2.596 30 R HA 0.735 5.074 4.340 -0.001 0.000 0.267 30 R C 1.177 177.429 176.300 -0.080 0.000 1.026 30 R CA 0.222 56.263 56.100 -0.099 0.000 1.087 30 R CB 1.300 31.559 30.300 -0.067 0.000 1.132 30 R HN 0.954 nan 8.270 nan 0.000 0.531 31 G N 0.803 109.578 108.800 -0.043 0.000 2.184 31 G HA2 -0.229 3.730 3.960 -0.001 0.000 0.206 31 G HA3 -0.229 3.730 3.960 -0.001 0.000 0.206 31 G C 0.154 175.086 174.900 0.054 0.000 0.995 31 G CA 0.078 45.179 45.100 0.002 0.000 0.651 31 G HN 0.599 nan 8.290 nan 0.000 0.511 32 R N -0.056 120.457 120.500 0.022 0.000 2.834 32 R HA 0.674 5.013 4.340 -0.001 0.000 0.362 32 R C -0.105 176.251 176.300 0.093 0.000 1.147 32 R CA 0.305 56.469 56.100 0.108 0.000 1.125 32 R CB 0.604 30.971 30.300 0.112 0.000 1.361 32 R HN 0.214 nan 8.270 nan 0.000 0.598 33 S N -0.018 115.734 115.700 0.087 0.000 2.786 33 S HA 0.413 4.883 4.470 -0.001 0.000 0.302 33 S C -0.035 174.631 174.600 0.109 0.000 1.080 33 S CA -0.561 57.678 58.200 0.065 0.000 0.925 33 S CB 1.255 64.469 63.200 0.024 0.000 1.325 33 S HN 0.171 nan 8.310 nan 0.000 0.576 34 V N 2.917 122.878 119.914 0.079 0.000 2.536 34 V HA 0.001 4.121 4.120 -0.001 0.000 0.287 34 V C -0.159 176.007 176.094 0.120 0.000 0.979 34 V CA 0.493 62.850 62.300 0.095 0.000 1.161 34 V CB -1.624 30.233 31.823 0.056 0.000 0.915 34 V HN 0.655 nan 8.190 nan 0.000 0.467 35 Y N 4.119 124.441 120.300 0.036 0.000 2.480 35 Y HA 0.206 4.755 4.550 -0.001 0.000 0.338 35 Y C 1.142 177.060 175.900 0.030 0.000 1.220 35 Y CA 0.711 58.834 58.100 0.038 0.000 1.430 35 Y CB 0.951 39.438 38.460 0.044 0.000 1.311 35 Y HN 0.716 nan 8.280 nan 0.000 0.575 36 S N 4.041 119.664 115.700 -0.127 0.000 2.722 36 S HA 0.641 5.111 4.470 -0.001 0.000 0.292 36 S C -0.939 173.690 174.600 0.049 0.000 1.135 36 S CA -0.654 57.517 58.200 -0.048 0.000 1.003 36 S CB 1.034 64.161 63.200 -0.122 0.000 1.067 36 S HN 0.485 nan 8.310 nan 0.000 0.546 37 I N 1.554 122.154 120.570 0.051 0.000 2.498 37 I HA 0.286 4.456 4.170 -0.001 0.000 0.290 37 I C -0.465 175.678 176.117 0.045 0.000 1.032 37 I CA -0.564 60.781 61.300 0.075 0.000 1.073 37 I CB 1.760 39.803 38.000 0.071 0.000 1.251 37 I HN 0.386 nan 8.210 nan 0.000 0.426 38 E N 7.164 127.395 120.200 0.052 0.000 2.223 38 E HA 0.382 4.732 4.350 -0.001 0.000 0.282 38 E C -0.790 175.830 176.600 0.033 0.000 1.046 38 E CA 0.091 56.514 56.400 0.038 0.000 0.857 38 E CB 1.223 30.950 29.700 0.044 0.000 1.055 38 E HN 0.449 nan 8.360 nan 0.000 0.409 39 M N 1.272 120.886 119.600 0.024 0.000 2.253 39 M HA 0.337 4.816 4.480 -0.001 0.000 0.314 39 M C 0.290 176.600 176.300 0.016 0.000 1.019 39 M CA -0.751 54.561 55.300 0.020 0.000 0.932 39 M CB 2.316 34.927 32.600 0.018 0.000 1.606 39 M HN 0.441 nan 8.290 nan 0.000 0.430 40 G N 3.364 112.173 108.800 0.015 0.000 2.356 40 G HA2 0.431 4.391 3.960 -0.001 0.000 0.300 40 G HA3 0.431 4.391 3.960 -0.001 0.000 0.300 40 G C -0.646 174.260 174.900 0.010 0.000 1.107 40 G CA -0.376 44.731 45.100 0.012 0.000 0.960 40 G HN 0.571 nan 8.290 nan 0.000 0.418 41 K N 1.606 122.012 120.400 0.009 0.000 2.138 41 K HA 0.525 4.845 4.320 -0.001 0.000 0.263 41 K C 0.106 176.710 176.600 0.006 0.000 0.965 41 K CA -0.622 55.669 56.287 0.008 0.000 0.868 41 K CB 2.089 34.593 32.500 0.007 0.000 1.083 41 K HN 0.491 nan 8.250 nan 0.000 0.443 42 R N 1.615 122.119 120.500 0.006 0.000 2.513 42 R HA 0.364 4.704 4.340 -0.001 0.000 0.301 42 R C -1.285 175.018 176.300 0.004 0.000 0.968 42 R CA -0.434 55.669 56.100 0.005 0.000 0.872 42 R CB 1.388 31.691 30.300 0.005 0.000 1.177 42 R HN 0.868 nan 8.270 nan 0.000 0.444 43 T N 1.520 116.076 114.554 0.004 0.000 2.887 43 T HA 0.598 4.948 4.350 -0.001 0.000 0.288 43 T C -0.304 174.398 174.700 0.003 0.000 1.021 43 T CA -0.776 61.326 62.100 0.003 0.000 1.000 43 T CB 1.508 70.378 68.868 0.003 0.000 1.034 43 T HN 0.314 nan 8.240 nan 0.000 0.467 44 I N 2.138 122.709 120.570 0.003 0.000 2.406 44 I HA 0.583 4.753 4.170 -0.001 0.000 0.290 44 I C 0.674 176.792 176.117 0.002 0.000 0.999 44 I CA -0.940 60.362 61.300 0.002 0.000 1.124 44 I CB 1.553 39.555 38.000 0.003 0.000 1.289 44 I HN 0.996 nan 8.210 nan 0.000 0.441 45 A N 4.431 127.252 122.820 0.002 0.000 2.546 45 A HA 0.469 4.789 4.320 -0.001 0.000 0.243 45 A C 1.385 178.970 177.584 0.002 0.000 1.063 45 A CA 0.759 52.797 52.037 0.001 0.000 0.757 45 A CB -0.656 18.344 19.000 0.001 0.000 0.991 45 A HN 1.466 nan 8.150 nan 0.000 0.503 46 G N 1.017 109.818 108.800 0.001 0.000 2.225 46 G HA2 -0.185 3.774 3.960 -0.001 0.000 0.254 46 G HA3 -0.185 3.774 3.960 -0.001 0.000 0.254 46 G C 0.191 175.092 174.900 0.002 0.000 0.988 46 G CA 0.195 45.296 45.100 0.002 0.000 0.625 46 G HN 1.568 nan 8.290 nan 0.000 0.527 47 V N 2.376 122.291 119.914 0.002 0.000 2.370 47 V HA 0.442 4.561 4.120 -0.001 0.000 0.279 47 V C -0.102 175.994 176.094 0.002 0.000 1.029 47 V CA -1.227 61.075 62.300 0.002 0.000 0.870 47 V CB 1.563 33.388 31.823 0.003 0.000 0.984 47 V HN 0.244 nan 8.190 nan 0.000 0.451 48 D N 3.855 124.256 120.400 0.002 0.000 2.443 48 D HA 0.443 5.082 4.640 -0.001 0.000 0.239 48 D C 0.808 177.110 176.300 0.003 0.000 1.136 48 D CA 1.732 55.734 54.000 0.003 0.000 0.879 48 D CB 1.133 41.934 40.800 0.003 0.000 1.195 48 D HN 1.039 nan 8.370 nan 0.000 0.443 49 G N 0.520 109.322 108.800 0.003 0.000 2.741 49 G HA2 0.273 4.232 3.960 -0.001 0.000 0.222 49 G HA3 0.273 4.232 3.960 -0.001 0.000 0.222 49 G C 0.052 174.954 174.900 0.004 0.000 1.364 49 G CA -0.420 44.683 45.100 0.004 0.000 0.866 49 G HN 0.813 nan 8.290 nan 0.000 0.555 50 G N -2.440 106.363 108.800 0.004 0.000 2.733 50 G HA2 0.816 4.775 3.960 -0.001 0.000 0.288 50 G HA3 0.816 4.775 3.960 -0.001 0.000 0.288 50 G C -1.385 173.518 174.900 0.005 0.000 1.373 50 G CA 0.137 45.239 45.100 0.005 0.000 0.895 50 G HN 1.576 nan 8.290 nan 0.000 0.479 51 V N 0.678 120.595 119.914 0.006 0.000 2.525 51 V HA 0.341 4.460 4.120 -0.001 0.000 0.299 51 V C -0.272 175.827 176.094 0.007 0.000 1.034 51 V CA -0.513 61.791 62.300 0.006 0.000 0.863 51 V CB 1.535 33.361 31.823 0.006 0.000 0.999 51 V HN 0.628 nan 8.190 nan 0.000 0.423 52 I N 4.507 125.082 120.570 0.008 0.000 2.517 52 I HA 0.163 4.333 4.170 -0.001 0.000 0.285 52 I C 1.572 177.695 176.117 0.009 0.000 1.106 52 I CA 0.498 61.804 61.300 0.009 0.000 1.402 52 I CB 1.422 39.429 38.000 0.011 0.000 1.399 52 I HN 0.884 nan 8.210 nan 0.000 0.535 53 T N -0.064 114.496 114.554 0.010 0.000 3.038 53 T HA 0.152 4.502 4.350 -0.001 0.000 0.244 53 T C 0.646 175.353 174.700 0.010 0.000 1.016 53 T CA 0.412 62.517 62.100 0.009 0.000 1.098 53 T CB 0.203 69.076 68.868 0.008 0.000 0.954 53 T HN 0.618 nan 8.240 nan 0.000 0.469 54 T N -0.856 113.705 114.554 0.012 0.000 2.883 54 T HA 0.723 5.073 4.350 -0.001 0.000 0.301 54 T C -1.622 173.088 174.700 0.017 0.000 1.158 54 T CA -0.836 61.272 62.100 0.014 0.000 1.007 54 T CB 2.953 71.830 68.868 0.015 0.000 1.186 54 T HN 0.234 nan 8.240 nan 0.000 0.499 55 E N 0.700 120.911 120.200 0.019 0.000 2.307 55 E HA 0.559 4.909 4.350 -0.001 0.000 0.280 55 E C -1.497 175.119 176.600 0.028 0.000 0.900 55 E CA -0.614 55.800 56.400 0.024 0.000 0.790 55 E CB 1.779 31.492 29.700 0.021 0.000 1.261 55 E HN 0.937 nan 8.360 nan 0.000 0.405 56 S N 2.399 118.122 115.700 0.039 0.000 2.556 56 S HA 0.508 4.978 4.470 -0.001 0.000 0.271 56 S C -1.176 173.469 174.600 0.075 0.000 1.135 56 S CA -0.957 57.271 58.200 0.046 0.000 0.858 56 S CB 1.208 64.433 63.200 0.042 0.000 1.114 56 S HN 0.283 nan 8.310 nan 0.000 0.468 57 L N 3.390 124.665 121.223 0.087 0.000 2.313 57 L HA 0.487 4.826 4.340 -0.001 0.000 0.282 57 L C -1.782 175.203 176.870 0.190 0.000 1.092 57 L CA -1.428 53.509 54.840 0.162 0.000 0.831 57 L CB -0.073 42.041 42.059 0.092 0.000 1.159 57 L HN 0.591 nan 8.230 nan 0.000 0.442 58 P HA 0.199 nan 4.420 nan 0.000 0.272 58 P C -0.847 176.599 177.300 0.243 0.000 1.240 58 P CA -0.611 62.599 63.100 0.182 0.000 0.791 58 P CB 0.644 32.400 31.700 0.094 0.000 0.978 59 A N 1.578 124.497 122.820 0.165 0.000 2.366 59 A HA 0.256 4.576 4.320 -0.001 0.000 0.249 59 A C 0.543 178.207 177.584 0.134 0.000 1.084 59 A CA -0.324 51.756 52.037 0.072 0.000 0.794 59 A CB -0.076 18.880 19.000 -0.072 0.000 1.034 59 A HN 0.637 nan 8.150 nan 0.000 0.491 60 R N 0.830 121.386 120.500 0.093 0.000 2.368 60 R HA 0.345 4.685 4.340 -0.001 0.000 0.302 60 R C -1.047 175.329 176.300 0.126 0.000 1.002 60 R CA -0.322 55.904 56.100 0.210 0.000 0.929 60 R CB 0.710 31.211 30.300 0.334 0.000 1.073 60 R HN 0.706 nan 8.270 nan 0.000 0.464 61 E N 5.103 125.398 120.200 0.159 0.000 2.155 61 E HA 0.218 4.568 4.350 -0.001 0.000 0.264 61 E C -0.930 175.746 176.600 0.126 0.000 0.886 61 E CA -0.624 55.884 56.400 0.179 0.000 0.752 61 E CB 1.565 31.378 29.700 0.188 0.000 1.133 61 E HN 0.559 nan 8.360 nan 0.000 0.414 62 L N 3.435 124.750 121.223 0.154 0.000 2.289 62 L HA 0.281 4.621 4.340 -0.001 0.000 0.285 62 L C 0.399 177.358 176.870 0.150 0.000 1.049 62 L CA -0.300 54.608 54.840 0.113 0.000 0.804 62 L CB 0.828 42.945 42.059 0.098 0.000 1.195 62 L HN 0.283 nan 8.230 nan 0.000 0.428 63 E N 4.482 124.713 120.200 0.052 0.000 2.186 63 E HA 0.316 4.666 4.350 -0.001 0.000 0.255 63 E C -1.199 175.405 176.600 0.006 0.000 0.881 63 E CA -0.605 55.802 56.400 0.012 0.000 0.752 63 E CB 2.147 31.822 29.700 -0.043 0.000 1.176 63 E HN 0.193 nan 8.360 nan 0.000 0.421 64 V N 3.040 122.999 119.914 0.076 0.000 2.364 64 V HA 0.102 4.222 4.120 -0.001 0.000 0.272 64 V C -0.003 176.042 176.094 -0.083 0.000 1.036 64 V CA -0.650 61.673 62.300 0.038 0.000 0.880 64 V CB 1.088 33.027 31.823 0.193 0.000 0.991 64 V HN 0.586 nan 8.190 nan 0.000 0.460 65 D N 4.827 125.161 120.400 -0.110 0.000 2.380 65 D HA 0.571 5.210 4.640 -0.001 0.000 0.230 65 D C 0.102 176.301 176.300 -0.168 0.000 1.154 65 D CA 0.326 54.240 54.000 -0.144 0.000 0.859 65 D CB 1.923 42.653 40.800 -0.116 0.000 1.045 65 D HN 0.692 nan 8.370 nan 0.000 0.495 66 A N 2.893 125.558 122.820 -0.258 0.000 2.350 66 A HA 0.754 5.074 4.320 -0.001 0.000 0.318 66 A C -0.420 177.001 177.584 -0.271 0.000 1.132 66 A CA -0.683 51.188 52.037 -0.276 0.000 0.811 66 A CB 1.242 19.856 19.000 -0.644 0.000 1.313 66 A HN 0.531 nan 8.150 nan 0.000 0.454 67 I N 1.178 121.608 120.570 -0.232 0.000 2.382 67 I HA 0.264 4.433 4.170 -0.001 0.000 0.286 67 I C -0.767 175.216 176.117 -0.223 0.000 1.002 67 I CA -0.692 60.414 61.300 -0.324 0.000 1.135 67 I CB 1.977 39.599 38.000 -0.630 0.000 1.288 67 I HN 0.299 nan 8.210 nan 0.000 0.448 68 V N 7.419 127.252 119.914 -0.135 0.000 2.387 68 V HA 0.066 4.185 4.120 -0.001 0.000 0.260 68 V C -0.117 175.981 176.094 0.007 0.000 1.054 68 V CA -0.414 61.840 62.300 -0.077 0.000 0.967 68 V CB -0.740 31.127 31.823 0.074 0.000 1.036 68 V HN 0.403 nan 8.190 nan 0.000 0.481 69 F N 2.771 122.799 119.950 0.129 0.000 2.502 69 F HA 0.619 5.146 4.527 -0.001 0.000 0.371 69 F C 1.058 176.932 175.800 0.122 0.000 1.083 69 F CA -1.130 56.938 58.000 0.112 0.000 1.174 69 F CB -0.492 38.552 39.000 0.073 0.000 1.096 69 F HN 0.483 nan 8.300 nan 0.000 0.545 70 G N 1.808 110.804 108.800 0.326 0.000 2.544 70 G HA2 0.039 3.999 3.960 -0.001 0.000 0.242 70 G HA3 0.039 3.999 3.960 -0.001 0.000 0.242 70 G C -0.014 174.999 174.900 0.188 0.000 1.247 70 G CA -0.530 44.706 45.100 0.227 0.000 0.840 70 G HN 0.856 nan 8.290 nan 0.000 0.578 71 D N 0.898 121.381 120.400 0.139 0.000 2.561 71 D HA 0.236 4.876 4.640 -0.001 0.000 0.232 71 D C 1.723 178.062 176.300 0.065 0.000 1.198 71 D CA 0.805 54.861 54.000 0.093 0.000 0.826 71 D CB -0.248 40.601 40.800 0.083 0.000 0.992 71 D HN 0.726 nan 8.370 nan 0.000 0.490 72 G N 1.087 109.930 108.800 0.072 0.000 4.754 72 G HA2 -0.368 3.592 3.960 -0.001 0.000 0.222 72 G HA3 -0.368 3.592 3.960 -0.001 0.000 0.222 72 G C 0.785 175.713 174.900 0.047 0.000 1.377 72 G CA 0.750 45.881 45.100 0.052 0.000 0.942 72 G HN 0.531 nan 8.290 nan 0.000 0.671 73 T N 0.081 114.660 114.554 0.041 0.000 2.856 73 T HA 0.478 4.828 4.350 -0.001 0.000 0.306 73 T C 1.267 175.991 174.700 0.039 0.000 1.062 73 T CA 1.107 63.227 62.100 0.034 0.000 1.083 73 T CB 1.321 70.206 68.868 0.028 0.000 0.984 73 T HN 0.299 nan 8.240 nan 0.000 0.542 74 E N 1.133 121.351 120.200 0.029 0.000 2.086 74 E HA -0.023 4.327 4.350 -0.001 0.000 0.190 74 E C 2.378 178.994 176.600 0.027 0.000 0.975 74 E CA 1.399 57.814 56.400 0.025 0.000 0.813 74 E CB -0.702 29.006 29.700 0.015 0.000 0.768 74 E HN 0.887 nan 8.360 nan 0.000 0.457 75 T N 1.479 116.048 114.554 0.024 0.000 2.788 75 T HA -0.129 4.221 4.350 -0.001 0.000 0.268 75 T C 1.242 175.964 174.700 0.036 0.000 1.044 75 T CA 1.405 63.520 62.100 0.025 0.000 1.139 75 T CB -0.222 68.658 68.868 0.020 0.000 0.867 75 T HN 0.047 nan 8.240 nan 0.000 0.454 76 D N 0.853 121.278 120.400 0.041 0.000 2.117 76 D HA -0.029 4.610 4.640 -0.001 0.000 0.197 76 D C 1.942 178.286 176.300 0.074 0.000 0.987 76 D CA 0.451 54.482 54.000 0.052 0.000 0.829 76 D CB -0.437 40.393 40.800 0.050 0.000 0.961 76 D HN 0.187 nan 8.370 nan 0.000 0.460 77 L N 0.855 122.122 121.223 0.074 0.000 2.017 77 L HA -0.118 4.222 4.340 -0.001 0.000 0.208 77 L C 2.009 178.926 176.870 0.079 0.000 1.073 77 L CA 1.638 56.531 54.840 0.088 0.000 0.745 77 L CB -0.197 41.906 42.059 0.073 0.000 0.894 77 L HN -0.120 nan 8.230 nan 0.000 0.432 78 R N -0.180 120.352 120.500 0.053 0.000 2.091 78 R HA -0.159 4.180 4.340 -0.001 0.000 0.238 78 R C 2.356 178.696 176.300 0.067 0.000 1.136 78 R CA 1.768 57.895 56.100 0.046 0.000 0.959 78 R CB -0.704 29.614 30.300 0.029 0.000 0.856 78 R HN 0.417 nan 8.270 nan 0.000 0.437 79 R N 0.235 120.779 120.500 0.073 0.000 2.115 79 R HA 0.019 4.358 4.340 -0.001 0.000 0.226 79 R C 2.465 178.850 176.300 0.141 0.000 1.100 79 R CA 0.922 57.076 56.100 0.089 0.000 0.980 79 R CB -0.080 30.258 30.300 0.062 0.000 0.875 79 R HN 0.177 nan 8.270 nan 0.000 0.445 80 R N 0.088 120.682 120.500 0.155 0.000 2.066 80 R HA -0.062 4.278 4.340 -0.001 0.000 0.232 80 R C 2.168 178.605 176.300 0.228 0.000 1.131 80 R CA 1.379 57.618 56.100 0.232 0.000 0.955 80 R CB -0.352 30.086 30.300 0.231 0.000 0.851 80 R HN 0.153 nan 8.270 nan 0.000 0.432 81 I N 1.110 121.774 120.570 0.157 0.000 2.208 81 I HA -0.274 3.895 4.170 -0.001 0.000 0.245 81 I C 2.164 178.335 176.117 0.091 0.000 1.097 81 I CA 1.493 62.861 61.300 0.113 0.000 1.363 81 I CB -0.147 37.906 38.000 0.089 0.000 1.051 81 I HN 0.209 nan 8.210 nan 0.000 0.413 82 E N -0.473 119.791 120.200 0.107 0.000 2.085 82 E HA -0.293 4.056 4.350 -0.001 0.000 0.194 82 E C 2.080 178.757 176.600 0.128 0.000 0.994 82 E CA 1.630 58.089 56.400 0.099 0.000 0.801 82 E CB -0.207 29.552 29.700 0.098 0.000 0.743 82 E HN 0.487 nan 8.360 nan 0.000 0.453 83 Y N 0.955 121.291 120.300 0.060 0.000 2.242 83 Y HA -0.131 4.419 4.550 -0.001 0.000 0.291 83 Y C 2.038 177.960 175.900 0.036 0.000 1.137 83 Y CA 1.002 59.150 58.100 0.080 0.000 1.181 83 Y CB -0.060 38.446 38.460 0.076 0.000 0.989 83 Y HN 0.021 nan 8.280 nan 0.000 0.527 84 L N 0.083 121.308 121.223 0.004 0.000 2.083 84 L HA -0.279 4.061 4.340 -0.001 0.000 0.209 84 L C 1.852 178.613 176.870 -0.181 0.000 1.083 84 L CA 1.618 56.378 54.840 -0.133 0.000 0.752 84 L CB -0.515 41.541 42.059 -0.006 0.000 0.899 84 L HN 0.339 nan 8.230 nan 0.000 0.433 85 N N -0.188 118.450 118.700 -0.103 0.000 2.120 85 N HA -0.243 4.496 4.740 -0.001 0.000 0.188 85 N C 1.705 177.183 175.510 -0.053 0.000 1.024 85 N CA 1.438 54.426 53.050 -0.104 0.000 0.852 85 N CB -0.437 38.033 38.487 -0.028 0.000 1.003 85 N HN 0.307 nan 8.380 nan 0.000 0.424 86 F N 2.009 121.836 119.950 -0.205 0.000 2.126 86 F HA -0.076 4.450 4.527 -0.001 0.000 0.299 86 F C 2.059 177.712 175.800 -0.245 0.000 1.096 86 F CA 1.136 58.998 58.000 -0.230 0.000 1.255 86 F CB -0.413 38.362 39.000 -0.374 0.000 0.997 86 F HN -0.071 nan 8.300 nan 0.000 0.479 87 L N -0.419 120.505 121.223 -0.499 0.000 2.156 87 L HA -0.171 4.169 4.340 -0.001 0.000 0.208 87 L C 2.357 179.141 176.870 -0.144 0.000 1.095 87 L CA 0.902 55.475 54.840 -0.444 0.000 0.770 87 L CB -0.647 41.183 42.059 -0.382 0.000 0.914 87 L HN 0.242 nan 8.230 nan 0.000 0.439 88 L N -1.639 119.481 121.223 -0.170 0.000 2.127 88 L HA -0.055 4.285 4.340 -0.001 0.000 0.203 88 L C 1.557 178.521 176.870 0.158 0.000 1.080 88 L CA 0.223 54.972 54.840 -0.151 0.000 0.768 88 L CB -0.394 41.255 42.059 -0.684 0.000 0.924 88 L HN 0.239 nan 8.230 nan 0.000 0.444 89 H N 1.477 120.548 119.070 0.001 0.000 3.082 89 H HA 0.157 4.712 4.556 -0.001 0.000 0.275 89 H C -0.399 174.983 175.328 0.089 0.000 1.032 89 H CA -0.101 56.009 56.048 0.103 0.000 1.477 89 H CB 0.377 30.180 29.762 0.067 0.000 1.520 89 H HN 0.041 nan 8.280 nan 0.000 0.521 90 R N 3.543 124.055 120.500 0.021 0.000 2.628 90 R HA 0.131 4.471 4.340 -0.001 0.000 0.288 90 R C -0.632 175.610 176.300 -0.096 0.000 0.980 90 R CA -0.542 55.513 56.100 -0.075 0.000 0.891 90 R CB 1.250 31.596 30.300 0.076 0.000 1.188 90 R HN 0.661 nan 8.270 nan 0.000 0.450 91 D N 0.001 120.319 120.400 -0.138 0.000 2.388 91 D HA 0.114 4.754 4.640 -0.001 0.000 0.221 91 D C -0.713 175.580 176.300 -0.012 0.000 1.133 91 D CA 0.432 54.394 54.000 -0.063 0.000 0.831 91 D CB 0.961 41.709 40.800 -0.087 0.000 0.962 91 D HN 0.280 nan 8.370 nan 0.000 0.502 92 T N -0.693 113.859 114.554 -0.004 0.000 2.982 92 T HA 0.171 4.521 4.350 -0.001 0.000 0.321 92 T C -1.407 173.309 174.700 0.027 0.000 1.229 92 T CA -0.888 61.216 62.100 0.006 0.000 1.044 92 T CB 1.261 70.115 68.868 -0.024 0.000 1.184 92 T HN -0.290 nan 8.240 nan 0.000 0.477 93 D N 1.747 122.178 120.400 0.052 0.000 2.449 93 D HA 0.429 5.069 4.640 -0.001 0.000 0.236 93 D C -0.351 175.988 176.300 0.065 0.000 1.149 93 D CA 0.514 54.569 54.000 0.091 0.000 0.878 93 D CB 0.990 41.852 40.800 0.103 0.000 1.198 93 D HN 0.312 nan 8.370 nan 0.000 0.446 94 V N 3.362 123.320 119.914 0.072 0.000 3.049 94 V HA 0.401 4.521 4.120 -0.001 0.000 0.309 94 V C -2.399 173.680 176.094 -0.026 0.000 1.148 94 V CA -1.738 60.540 62.300 -0.038 0.000 0.990 94 V CB 2.726 34.355 31.823 -0.323 0.000 1.039 94 V HN 0.502 nan 8.190 nan 0.000 0.430 95 P HA 0.319 nan 4.420 nan 0.000 0.276 95 P C -1.028 176.095 177.300 -0.295 0.000 1.253 95 P CA 0.273 63.166 63.100 -0.345 0.000 0.766 95 P CB 0.434 32.012 31.700 -0.204 0.000 0.845 96 I N 3.496 123.890 120.570 -0.293 0.000 2.404 96 I HA 0.440 4.610 4.170 -0.001 0.000 0.293 96 I C 0.745 176.673 176.117 -0.316 0.000 0.992 96 I CA -0.376 60.760 61.300 -0.274 0.000 1.149 96 I CB 2.154 40.013 38.000 -0.235 0.000 1.315 96 I HN 0.322 nan 8.210 nan 0.000 0.446 97 T N 2.613 116.873 114.554 -0.489 0.000 2.909 97 T HA 0.705 5.055 4.350 -0.001 0.000 0.299 97 T C -1.014 173.271 174.700 -0.691 0.000 1.073 97 T CA -0.640 61.211 62.100 -0.414 0.000 0.999 97 T CB 1.444 70.183 68.868 -0.215 0.000 1.098 97 T HN 0.224 nan 8.240 nan 0.000 0.477 98 F N 1.471 121.394 119.950 -0.046 0.000 2.540 98 F HA 0.456 4.982 4.527 -0.001 0.000 0.317 98 F C 1.844 177.515 175.800 -0.215 0.000 1.104 98 F CA -0.946 56.939 58.000 -0.191 0.000 0.913 98 F CB 2.396 41.427 39.000 0.052 0.000 1.170 98 F HN 0.809 nan 8.300 nan 0.000 0.450 99 S N -0.340 115.187 115.700 -0.288 0.000 2.399 99 S HA -0.232 4.238 4.470 -0.001 0.000 0.231 99 S C 1.449 176.059 174.600 0.016 0.000 1.022 99 S CA 1.629 59.730 58.200 -0.164 0.000 0.983 99 S CB -0.492 62.563 63.200 -0.241 0.000 0.803 99 S HN 0.784 nan 8.310 nan 0.000 0.480 100 D N 2.450 122.954 120.400 0.174 0.000 2.312 100 D HA -0.142 4.498 4.640 -0.001 0.000 0.211 100 D C 0.779 177.171 176.300 0.153 0.000 0.964 100 D CA 0.874 55.014 54.000 0.234 0.000 0.877 100 D CB -0.611 40.399 40.800 0.349 0.000 0.924 100 D HN 0.891 nan 8.370 nan 0.000 0.515 101 E N 0.653 120.953 120.200 0.167 0.000 3.037 101 E HA 0.323 4.673 4.350 -0.001 0.000 0.220 101 E C -2.707 173.933 176.600 0.067 0.000 1.142 101 E CA -1.997 54.471 56.400 0.114 0.000 0.888 101 E CB 1.222 31.006 29.700 0.140 0.000 1.329 101 E HN 0.021 nan 8.360 nan 0.000 0.409 102 P HA 0.019 nan 4.420 nan 0.000 0.272 102 P C -0.185 177.103 177.300 -0.020 0.000 1.240 102 P CA -0.092 63.007 63.100 -0.001 0.000 0.791 102 P CB 0.854 32.550 31.700 -0.006 0.000 0.978 103 S N -1.429 114.262 115.700 -0.014 0.000 3.561 103 S HA -0.140 4.329 4.470 -0.001 0.000 0.318 103 S C 0.084 174.684 174.600 0.000 0.000 1.181 103 S CA 0.694 58.892 58.200 -0.004 0.000 0.916 103 S CB -1.416 61.780 63.200 -0.006 0.000 0.966 103 S HN 0.603 nan 8.310 nan 0.000 0.550 104 R N 0.379 120.871 120.500 -0.013 0.000 2.564 104 R HA 0.603 4.943 4.340 -0.001 0.000 0.284 104 R C -0.802 175.459 176.300 -0.066 0.000 1.031 104 R CA -0.393 55.683 56.100 -0.040 0.000 0.904 104 R CB 1.763 32.012 30.300 -0.086 0.000 1.199 104 R HN 0.191 nan 8.270 nan 0.000 0.443 105 T N 2.752 117.241 114.554 -0.108 0.000 2.848 105 T HA 0.516 4.866 4.350 -0.001 0.000 0.285 105 T C -0.846 173.679 174.700 -0.291 0.000 0.995 105 T CA -0.497 61.480 62.100 -0.204 0.000 0.970 105 T CB 1.030 69.752 68.868 -0.244 0.000 0.976 105 T HN 0.256 nan 8.240 nan 0.000 0.441 106 Y N 1.153 121.302 120.300 -0.251 0.000 2.387 106 Y HA 0.542 5.092 4.550 -0.001 0.000 0.330 106 Y C -0.513 175.183 175.900 -0.339 0.000 1.133 106 Y CA -0.909 57.122 58.100 -0.114 0.000 1.152 106 Y CB 1.220 39.673 38.460 -0.011 0.000 1.215 106 Y HN 0.591 nan 8.280 nan 0.000 0.466 107 Y N 1.232 121.678 120.300 0.243 0.000 2.338 107 Y HA 0.666 5.215 4.550 -0.001 0.000 0.328 107 Y C 0.441 176.419 175.900 0.129 0.000 0.965 107 Y CA -0.673 57.499 58.100 0.120 0.000 1.208 107 Y CB 1.569 40.043 38.460 0.024 0.000 1.132 107 Y HN 0.739 nan 8.280 nan 0.000 0.469 108 G N 2.568 111.517 108.800 0.247 0.000 2.619 108 G HA2 0.707 4.666 3.960 -0.001 0.000 0.305 108 G HA3 0.707 4.666 3.960 -0.001 0.000 0.305 108 G C -1.860 173.236 174.900 0.328 0.000 1.330 108 G CA -1.241 44.012 45.100 0.255 0.000 0.789 108 G HN 0.464 nan 8.290 nan 0.000 0.487 109 R N -0.992 119.760 120.500 0.420 0.000 2.740 109 R HA 0.483 4.823 4.340 -0.001 0.000 0.273 109 R C -1.377 175.236 176.300 0.520 0.000 0.998 109 R CA -0.877 55.550 56.100 0.545 0.000 0.900 109 R CB 1.435 31.951 30.300 0.358 0.000 1.223 109 R HN 0.694 nan 8.270 nan 0.000 0.466 110 Y N 1.511 122.039 120.300 0.379 0.000 2.702 110 Y HA -0.078 4.472 4.550 -0.001 0.000 0.336 110 Y C 0.729 176.575 175.900 -0.091 0.000 1.235 110 Y CA 1.112 59.066 58.100 -0.245 0.000 1.492 110 Y CB 0.908 39.078 38.460 -0.483 0.000 1.308 110 Y HN 0.937 nan 8.280 nan 0.000 0.589 111 E N 4.687 124.194 120.200 -1.156 0.000 2.419 111 E HA 0.155 4.505 4.350 -0.001 0.000 0.197 111 E C -1.115 175.017 176.600 -0.781 0.000 0.920 111 E CA 0.174 56.172 56.400 -0.670 0.000 1.085 111 E CB 0.438 30.036 29.700 -0.171 0.000 1.084 111 E HN 0.506 nan 8.360 nan 0.000 0.490 112 F N -0.652 118.693 119.950 -1.008 0.000 2.693 112 F HA 0.758 5.285 4.527 -0.001 0.000 0.309 112 F C -1.398 174.242 175.800 -0.267 0.000 1.129 112 F CA -1.206 56.487 58.000 -0.512 0.000 0.948 112 F CB 1.090 39.924 39.000 -0.276 0.000 1.315 112 F HN -0.079 nan 8.300 nan 0.000 0.447 113 A N 1.156 124.019 122.820 0.072 0.000 2.355 113 A HA 0.784 5.104 4.320 -0.001 0.000 0.324 113 A C -0.805 176.845 177.584 0.109 0.000 1.117 113 A CA -0.382 51.667 52.037 0.021 0.000 0.785 113 A CB 1.432 20.478 19.000 0.077 0.000 1.254 113 A HN 1.285 nan 8.150 nan 0.000 0.453 114 T N 0.867 115.442 114.554 0.035 0.000 2.847 114 T HA 0.562 4.911 4.350 -0.001 0.000 0.291 114 T C -0.563 174.132 174.700 -0.009 0.000 0.998 114 T CA -0.366 61.771 62.100 0.062 0.000 0.967 114 T CB 0.700 69.632 68.868 0.106 0.000 0.954 114 T HN 0.586 nan 8.240 nan 0.000 0.441 115 E N 2.244 122.452 120.200 0.012 0.000 2.345 115 E HA 0.787 5.137 4.350 -0.001 0.000 0.259 115 E C 0.501 177.097 176.600 -0.006 0.000 1.117 115 E CA 0.233 56.630 56.400 -0.007 0.000 0.913 115 E CB 1.262 31.026 29.700 0.107 0.000 1.057 115 E HN 1.006 nan 8.360 nan 0.000 0.432 116 G N 0.580 109.364 108.800 -0.028 0.000 2.645 116 G HA2 0.345 4.305 3.960 -0.001 0.000 0.292 116 G HA3 0.345 4.305 3.960 -0.001 0.000 0.292 116 G C -1.040 173.918 174.900 0.098 0.000 1.415 116 G CA -0.805 44.306 45.100 0.017 0.000 0.785 116 G HN 0.457 nan 8.290 nan 0.000 0.483 121 G N 1.004 109.727 108.800 -0.127 0.000 3.094 121 G HA2 0.418 4.378 3.960 -0.001 0.000 0.208 121 G HA3 0.418 4.378 3.960 -0.001 0.000 0.208 121 G C 0.235 175.215 174.900 0.134 0.000 1.189 121 G CA 1.131 46.226 45.100 -0.009 0.000 0.856 121 G HN 1.040 nan 8.290 nan 0.000 0.510 122 F N -1.989 118.019 119.950 0.096 0.000 2.619 122 F HA 0.637 5.163 4.527 -0.001 0.000 0.308 122 F C -1.532 174.362 175.800 0.157 0.000 1.097 122 F CA -3.628 54.448 58.000 0.127 0.000 0.953 122 F CB 0.850 39.925 39.000 0.124 0.000 1.287 122 F HN -0.030 nan 8.300 nan 0.000 0.446 123 H N 2.624 121.900 119.070 0.344 0.000 2.673 123 H HA 0.465 5.020 4.556 -0.001 0.000 0.293 123 H C -0.945 174.428 175.328 0.074 0.000 1.065 123 H CA -0.591 55.569 56.048 0.186 0.000 1.236 123 H CB 0.878 30.706 29.762 0.109 0.000 1.389 123 H HN 0.644 nan 8.280 nan 0.000 0.481 124 K N 4.059 124.374 120.400 -0.141 0.000 2.368 124 K HA 0.388 4.708 4.320 -0.001 0.000 0.282 124 K C -0.811 175.557 176.600 -0.387 0.000 1.035 124 K CA -0.405 55.750 56.287 -0.220 0.000 0.973 124 K CB 1.231 33.699 32.500 -0.054 0.000 0.957 124 K HN 0.258 nan 8.250 nan 0.000 0.474 125 V N 1.790 121.504 119.914 -0.333 0.000 2.888 125 V HA 0.239 4.359 4.120 -0.001 0.000 0.309 125 V C -0.531 175.412 176.094 -0.251 0.000 1.114 125 V CA -1.012 61.103 62.300 -0.309 0.000 0.940 125 V CB 2.384 34.004 31.823 -0.339 0.000 1.021 125 V HN 0.748 nan 8.190 nan 0.000 0.426 126 T N 5.032 119.468 114.554 -0.197 0.000 2.779 126 T HA 0.682 5.031 4.350 -0.001 0.000 0.280 126 T C -0.494 174.072 174.700 -0.224 0.000 0.987 126 T CA -0.292 61.695 62.100 -0.188 0.000 0.966 126 T CB 0.846 69.629 68.868 -0.140 0.000 0.933 126 T HN 0.393 nan 8.240 nan 0.000 0.442 127 L N 3.952 125.039 121.223 -0.227 0.000 2.296 127 L HA 0.512 4.851 4.340 -0.001 0.000 0.286 127 L C -0.109 176.562 176.870 -0.331 0.000 1.023 127 L CA -0.905 53.783 54.840 -0.253 0.000 0.812 127 L CB 1.067 43.001 42.059 -0.209 0.000 1.223 127 L HN 0.561 nan 8.230 nan 0.000 0.421 128 N N 2.984 121.282 118.700 -0.670 0.000 2.417 128 N HA 0.543 5.283 4.740 -0.001 0.000 0.274 128 N C -1.343 173.768 175.510 -0.665 0.000 0.987 128 N CA -0.258 52.379 53.050 -0.688 0.000 0.912 128 N CB 1.188 38.865 38.487 -1.350 0.000 1.177 128 N HN 0.268 nan 8.380 nan 0.000 0.490 129 F N 1.740 121.623 119.950 -0.111 0.000 2.458 129 F HA 0.331 4.858 4.527 -0.001 0.000 0.336 129 F C -0.343 175.537 175.800 0.132 0.000 1.114 129 F CA -0.957 57.063 58.000 0.034 0.000 0.987 129 F CB 0.963 40.021 39.000 0.096 0.000 1.130 129 F HN 0.370 nan 8.300 nan 0.000 0.458 130 Y N 2.965 123.373 120.300 0.181 0.000 2.328 130 Y HA 0.536 5.085 4.550 -0.001 0.000 0.337 130 Y C -0.794 175.232 175.900 0.209 0.000 1.008 130 Y CA -1.372 56.827 58.100 0.165 0.000 1.129 130 Y CB 0.989 39.515 38.460 0.110 0.000 1.185 130 Y HN 0.634 nan 8.280 nan 0.000 0.476 131 C N 7.192 126.320 119.300 -0.288 0.000 2.264 131 C HA 0.247 4.706 4.460 -0.001 0.000 0.322 131 C C 1.351 176.088 174.990 -0.422 0.000 1.210 131 C CA -0.566 58.344 59.018 -0.179 0.000 1.539 131 C CB 0.357 28.141 27.740 0.074 0.000 2.167 131 C HN 1.004 nan 8.230 nan 0.000 0.463 132 Q N 0.816 120.439 119.800 -0.294 0.000 2.077 132 Q HA -0.179 4.160 4.340 -0.001 0.000 0.206 132 Q C 0.831 176.800 176.000 -0.052 0.000 0.989 132 Q CA 1.288 57.001 55.803 -0.150 0.000 0.853 132 Q CB 0.098 28.848 28.738 0.021 0.000 0.907 132 Q HN 0.715 nan 8.270 nan 0.000 0.418 133 D N 0.045 120.458 120.400 0.023 0.000 2.365 133 D HA 0.038 4.678 4.640 -0.001 0.000 0.237 133 D C -1.738 174.613 176.300 0.085 0.000 1.190 133 D CA -1.919 52.127 54.000 0.077 0.000 0.867 133 D CB 1.182 42.084 40.800 0.170 0.000 1.050 133 D HN 0.063 nan 8.370 nan 0.000 0.491 134 P HA -0.062 nan 4.420 nan 0.000 0.228 134 P C 0.444 177.688 177.300 -0.094 0.000 1.151 134 P CA 0.393 63.487 63.100 -0.009 0.000 0.770 134 P CB 0.437 32.090 31.700 -0.079 0.000 0.786 135 L N 0.329 121.494 121.223 -0.097 0.000 2.375 135 L HA 0.235 4.575 4.340 -0.001 0.000 0.271 135 L C 0.917 177.652 176.870 -0.224 0.000 1.107 135 L CA -0.660 54.045 54.840 -0.226 0.000 0.806 135 L CB 0.696 42.531 42.059 -0.373 0.000 1.146 135 L HN -0.243 nan 8.230 nan 0.000 0.447 136 K N 2.067 122.284 120.400 -0.305 0.000 2.174 136 K HA 0.419 4.738 4.320 -0.001 0.000 0.275 136 K C -1.445 174.970 176.600 -0.308 0.000 1.015 136 K CA -0.532 55.547 56.287 -0.348 0.000 0.933 136 K CB 0.755 32.989 32.500 -0.443 0.000 1.025 136 K HN 0.254 nan 8.250 nan 0.000 0.463 137 Y N 0.383 120.680 120.300 -0.004 0.000 2.331 137 Y HA 0.350 4.899 4.550 -0.001 0.000 0.338 137 Y C 0.872 176.838 175.900 0.111 0.000 0.992 137 Y CA -0.348 57.803 58.100 0.086 0.000 1.121 137 Y CB 1.892 40.469 38.460 0.195 0.000 1.184 137 Y HN 0.817 nan 8.280 nan 0.000 0.469 138 G N 2.936 111.900 108.800 0.273 0.000 2.736 138 G HA2 0.530 4.489 3.960 -0.001 0.000 0.229 138 G HA3 0.530 4.489 3.960 -0.001 0.000 0.229 138 G C -2.785 172.224 174.900 0.181 0.000 1.380 138 G CA -1.850 43.426 45.100 0.293 0.000 1.040 138 G HN 0.329 nan 8.290 nan 0.000 0.568 139 P HA 0.188 nan 4.420 nan 0.000 0.268 139 P C -0.468 176.829 177.300 -0.005 0.000 1.205 139 P CA -0.043 63.091 63.100 0.056 0.000 0.771 139 P CB 0.625 32.351 31.700 0.044 0.000 0.858 140 E N 1.405 121.571 120.200 -0.056 0.000 2.249 140 E HA 0.431 4.781 4.350 -0.001 0.000 0.280 140 E C -1.173 175.263 176.600 -0.275 0.000 1.016 140 E CA -0.907 55.396 56.400 -0.161 0.000 0.830 140 E CB 0.729 30.369 29.700 -0.100 0.000 1.081 140 E HN 0.028 nan 8.360 nan 0.000 0.395 141 V N 3.373 122.941 119.914 -0.577 0.000 2.513 141 V HA 0.328 4.448 4.120 -0.001 0.000 0.299 141 V C -0.262 175.547 176.094 -0.474 0.000 1.035 141 V CA -0.727 61.218 62.300 -0.591 0.000 0.889 141 V CB 1.926 33.256 31.823 -0.822 0.000 0.988 141 V HN 0.843 nan 8.190 nan 0.000 0.440 142 T N 3.221 117.647 114.554 -0.213 0.000 2.770 142 T HA 0.510 4.860 4.350 -0.001 0.000 0.283 142 T C -0.107 174.574 174.700 -0.032 0.000 0.988 142 T CA -0.288 61.752 62.100 -0.100 0.000 0.957 142 T CB 1.232 70.059 68.868 -0.068 0.000 0.930 142 T HN 0.696 nan 8.240 nan 0.000 0.443 143 T N 2.975 117.544 114.554 0.026 0.000 2.863 143 T HA 0.384 4.734 4.350 -0.001 0.000 0.285 143 T C -0.588 174.138 174.700 0.043 0.000 1.009 143 T CA -0.710 61.423 62.100 0.056 0.000 0.989 143 T CB 1.590 70.530 68.868 0.119 0.000 1.004 143 T HN 0.459 nan 8.240 nan 0.000 0.455 144 D N 1.463 121.882 120.400 0.031 0.000 2.308 144 D HA 0.440 5.079 4.640 -0.001 0.000 0.251 144 D C -0.635 175.683 176.300 0.031 0.000 1.127 144 D CA 0.103 54.117 54.000 0.023 0.000 0.876 144 D CB 0.882 41.689 40.800 0.012 0.000 1.176 144 D HN 0.115 nan 8.370 nan 0.000 0.446 145 V N 3.293 123.226 119.914 0.032 0.000 2.384 145 V HA 0.378 4.498 4.120 -0.001 0.000 0.287 145 V C 0.725 176.835 176.094 0.027 0.000 1.020 145 V CA -0.777 61.545 62.300 0.037 0.000 0.850 145 V CB 1.213 33.065 31.823 0.049 0.000 0.987 145 V HN 0.724 nan 8.190 nan 0.000 0.436 146 T N 0.448 115.016 114.554 0.023 0.000 2.849 146 T HA 0.193 4.543 4.350 -0.001 0.000 0.276 146 T C 1.253 175.960 174.700 0.010 0.000 0.971 146 T CA 0.257 62.366 62.100 0.015 0.000 0.949 146 T CB 1.161 70.038 68.868 0.015 0.000 1.093 146 T HN 0.773 nan 8.240 nan 0.000 0.545 147 T N -1.963 112.593 114.554 0.004 0.000 3.227 147 T HA 0.426 4.776 4.350 -0.001 0.000 0.257 147 T C 0.626 175.323 174.700 -0.005 0.000 1.162 147 T CA -0.074 62.023 62.100 -0.004 0.000 1.051 147 T CB -0.676 68.191 68.868 -0.003 0.000 0.953 147 T HN 0.963 nan 8.240 nan 0.000 0.535 148 A N 0.835 123.658 122.820 0.005 0.000 2.387 148 A HA 0.746 5.065 4.320 -0.001 0.000 0.303 148 A C 0.211 177.809 177.584 0.024 0.000 1.145 148 A CA -0.753 51.289 52.037 0.008 0.000 0.801 148 A CB 1.328 20.334 19.000 0.010 0.000 1.342 148 A HN 0.255 nan 8.150 nan 0.000 0.440 149 S N 0.499 116.217 115.700 0.030 0.000 2.509 149 S HA 0.339 4.809 4.470 -0.001 0.000 0.287 149 S C -0.012 174.645 174.600 0.096 0.000 1.248 149 S CA 0.346 58.585 58.200 0.065 0.000 1.089 149 S CB -0.649 62.578 63.200 0.046 0.000 0.900 149 S HN 0.670 nan 8.310 nan 0.000 0.496 150 T N 8.520 123.142 114.554 0.113 0.000 2.779 150 T HA 0.509 4.859 4.350 -0.001 0.000 0.280 150 T C -2.767 172.003 174.700 0.118 0.000 0.987 150 T CA -1.248 60.913 62.100 0.101 0.000 0.966 150 T CB 1.690 70.593 68.868 0.058 0.000 0.933 150 T HN 0.497 nan 8.240 nan 0.000 0.442 151 P HA 0.401 nan 4.420 nan 0.000 0.281 151 P C -1.046 176.204 177.300 -0.083 0.000 1.252 151 P CA -0.476 62.605 63.100 -0.032 0.000 0.778 151 P CB 0.832 32.589 31.700 0.095 0.000 0.895 152 V N 4.227 124.031 119.914 -0.182 0.000 2.443 152 V HA 0.308 4.428 4.120 -0.001 0.000 0.293 152 V C 0.274 176.248 176.094 -0.200 0.000 1.021 152 V CA -0.690 61.542 62.300 -0.113 0.000 0.848 152 V CB 1.455 33.236 31.823 -0.071 0.000 0.998 152 V HN 0.457 nan 8.190 nan 0.000 0.424 153 K N 4.108 124.428 120.400 -0.132 0.000 2.234 153 K HA 0.360 4.680 4.320 -0.001 0.000 0.277 153 K C 0.026 176.471 176.600 -0.259 0.000 1.038 153 K CA -0.195 55.992 56.287 -0.166 0.000 0.888 153 K CB 0.791 33.250 32.500 -0.068 0.000 1.091 153 K HN 0.607 nan 8.250 nan 0.000 0.467 154 N N 3.262 121.717 118.700 -0.409 0.000 2.415 154 N HA -0.010 4.730 4.740 -0.001 0.000 0.250 154 N C 0.049 175.429 175.510 -0.217 0.000 1.127 154 N CA -0.097 52.584 53.050 -0.615 0.000 0.945 154 N CB 0.803 38.936 38.487 -0.591 0.000 1.196 154 N HN 0.738 nan 8.380 nan 0.000 0.499 155 T N -0.173 114.396 114.554 0.025 0.000 3.072 155 T HA 0.102 4.452 4.350 -0.001 0.000 0.266 155 T C 1.143 175.897 174.700 0.090 0.000 1.127 155 T CA 0.213 62.384 62.100 0.118 0.000 1.107 155 T CB -0.378 68.613 68.868 0.205 0.000 0.910 155 T HN 0.379 nan 8.240 nan 0.000 0.513 156 G N 0.643 109.421 108.800 -0.037 0.000 2.611 156 G HA2 0.507 4.466 3.960 -0.001 0.000 0.273 156 G HA3 0.507 4.466 3.960 -0.001 0.000 0.273 156 G C 0.300 175.033 174.900 -0.280 0.000 1.305 156 G CA -0.711 44.162 45.100 -0.379 0.000 1.010 156 G HN 0.401 nan 8.290 nan 0.000 0.509 157 L N -0.172 120.791 121.223 -0.434 0.000 2.766 157 L HA 0.430 4.769 4.340 -0.001 0.000 0.242 157 L C 1.108 177.881 176.870 -0.162 0.000 1.136 157 L CA 0.090 54.856 54.840 -0.125 0.000 0.933 157 L CB 0.199 42.335 42.059 0.128 0.000 1.241 157 L HN 0.539 nan 8.230 nan 0.000 0.522 158 A N -0.313 122.343 122.820 -0.273 0.000 2.430 158 A HA 0.655 4.975 4.320 -0.001 0.000 0.300 158 A C -0.560 176.900 177.584 -0.207 0.000 1.124 158 A CA -0.438 51.469 52.037 -0.216 0.000 0.766 158 A CB 1.421 20.271 19.000 -0.249 0.000 1.328 158 A HN -0.190 nan 8.150 nan 0.000 0.424 159 V N 1.034 120.854 119.914 -0.155 0.000 2.673 159 V HA 0.358 4.478 4.120 -0.001 0.000 0.303 159 V C 0.839 176.853 176.094 -0.133 0.000 1.046 159 V CA 0.829 63.048 62.300 -0.134 0.000 1.126 159 V CB 1.137 32.903 31.823 -0.095 0.000 0.934 159 V HN 0.970 nan 8.190 nan 0.000 0.487 160 T N 4.784 119.266 114.554 -0.120 0.000 2.908 160 T HA 0.402 4.752 4.350 -0.001 0.000 0.290 160 T C -0.488 174.199 174.700 -0.022 0.000 1.034 160 T CA -0.869 61.194 62.100 -0.062 0.000 1.010 160 T CB 0.805 69.659 68.868 -0.024 0.000 1.068 160 T HN 0.727 nan 8.240 nan 0.000 0.481 161 N N 5.302 124.018 118.700 0.027 0.000 2.546 161 N HA 0.338 5.078 4.740 -0.001 0.000 0.238 161 N C -2.465 173.105 175.510 0.101 0.000 0.984 161 N CA -1.152 51.927 53.050 0.049 0.000 0.935 161 N CB 1.756 40.251 38.487 0.013 0.000 1.122 161 N HN 0.513 nan 8.380 nan 0.000 0.510 162 P HA 0.255 nan 4.420 nan 0.000 0.297 162 P C -0.418 176.977 177.300 0.159 0.000 1.303 162 P CA -0.151 63.048 63.100 0.165 0.000 0.753 162 P CB 0.785 32.582 31.700 0.161 0.000 1.281 163 T N 0.202 114.844 114.554 0.146 0.000 2.937 163 T HA 0.520 4.870 4.350 -0.001 0.000 0.297 163 T C -0.240 174.522 174.700 0.104 0.000 0.991 163 T CA -0.177 61.995 62.100 0.121 0.000 0.990 163 T CB 0.232 69.150 68.868 0.084 0.000 0.991 163 T HN 0.115 nan 8.240 nan 0.000 0.440 164 I N 2.766 123.400 120.570 0.105 0.000 2.321 164 I HA 0.540 4.709 4.170 -0.001 0.000 0.291 164 I C 0.383 176.517 176.117 0.028 0.000 0.998 164 I CA -0.549 60.803 61.300 0.087 0.000 1.227 164 I CB 1.046 39.128 38.000 0.138 0.000 1.368 164 I HN 0.323 nan 8.210 nan 0.000 0.466 165 R N 5.673 126.169 120.500 -0.008 0.000 2.409 165 R HA 0.663 5.002 4.340 -0.001 0.000 0.313 165 R C -1.809 174.416 176.300 -0.125 0.000 0.953 165 R CA -0.385 55.679 56.100 -0.060 0.000 0.849 165 R CB 1.461 31.740 30.300 -0.035 0.000 1.171 165 R HN 0.816 nan 8.270 nan 0.000 0.458 166 C N 5.783 124.932 119.300 -0.251 0.000 2.407 166 C HA 0.367 4.827 4.460 -0.001 0.000 0.328 166 C C -0.442 174.271 174.990 -0.462 0.000 1.137 166 C CA -0.569 58.205 59.018 -0.407 0.000 1.390 166 C CB 0.924 28.276 27.740 -0.647 0.000 1.989 166 C HN 0.679 nan 8.230 nan 0.000 0.432 167 V N 8.336 128.067 119.914 -0.304 0.000 2.304 167 V HA 0.433 4.552 4.120 -0.001 0.000 0.262 167 V C -0.137 175.825 176.094 -0.221 0.000 1.061 167 V CA -0.114 62.070 62.300 -0.194 0.000 0.872 167 V CB -0.395 31.377 31.823 -0.086 0.000 1.077 167 V HN 0.749 nan 8.190 nan 0.000 0.480 168 F N 4.970 124.792 119.950 -0.213 0.000 2.623 168 F HA 0.039 4.566 4.527 -0.001 0.000 0.386 168 F C 1.802 177.493 175.800 -0.182 0.000 1.068 168 F CA 1.182 59.042 58.000 -0.233 0.000 1.265 168 F CB 0.737 39.491 39.000 -0.411 0.000 1.026 168 F HN 0.707 nan 8.300 nan 0.000 0.568 169 S N -0.527 115.199 115.700 0.044 0.000 2.506 169 S HA 0.113 4.583 4.470 -0.001 0.000 0.230 169 S C 0.677 175.285 174.600 0.014 0.000 1.066 169 S CA 0.426 58.631 58.200 0.008 0.000 0.940 169 S CB -0.138 63.059 63.200 -0.005 0.000 0.818 169 S HN 0.674 nan 8.310 nan 0.000 0.518 170 T N 1.184 115.767 114.554 0.049 0.000 2.905 170 T HA 0.671 5.021 4.350 -0.001 0.000 0.283 170 T C 0.035 174.734 174.700 -0.001 0.000 1.031 170 T CA -0.353 61.761 62.100 0.023 0.000 1.002 170 T CB 1.235 70.121 68.868 0.030 0.000 1.200 170 T HN 0.378 nan 8.240 nan 0.000 0.560 171 S N 0.025 115.703 115.700 -0.037 0.000 2.579 171 S HA 0.576 5.046 4.470 -0.001 0.000 0.275 171 S C 0.089 174.639 174.600 -0.083 0.000 1.345 171 S CA -0.651 57.495 58.200 -0.090 0.000 1.031 171 S CB -0.016 63.152 63.200 -0.054 0.000 0.892 171 S HN 1.344 nan 8.310 nan 0.000 0.529 172 A N 1.052 123.769 122.820 -0.172 0.000 2.413 172 A HA 0.774 5.094 4.320 -0.001 0.000 0.307 172 A C 0.747 178.298 177.584 -0.056 0.000 1.087 172 A CA -0.240 51.723 52.037 -0.124 0.000 0.750 172 A CB 1.451 20.226 19.000 -0.376 0.000 1.296 172 A HN 1.140 nan 8.150 nan 0.000 0.423 173 T N -2.008 112.556 114.554 0.016 0.000 2.989 173 T HA 0.400 4.750 4.350 -0.001 0.000 0.250 173 T C 0.227 174.970 174.700 0.072 0.000 0.981 173 T CA 0.594 62.716 62.100 0.036 0.000 0.980 173 T CB 0.080 68.967 68.868 0.031 0.000 1.133 173 T HN 0.690 nan 8.240 nan 0.000 0.489 174 E N -0.151 120.109 120.200 0.100 0.000 2.406 174 E HA 0.382 4.731 4.350 -0.001 0.000 0.297 174 E C -2.281 174.432 176.600 0.189 0.000 0.917 174 E CA -0.770 55.709 56.400 0.133 0.000 0.795 174 E CB 1.778 31.527 29.700 0.080 0.000 1.285 174 E HN 0.365 nan 8.360 nan 0.000 0.400 175 Y N 3.284 123.678 120.300 0.156 0.000 2.341 175 Y HA 0.469 5.019 4.550 -0.001 0.000 0.340 175 Y C -0.740 175.235 175.900 0.125 0.000 0.997 175 Y CA -0.364 57.848 58.100 0.186 0.000 1.149 175 Y CB 1.183 39.828 38.460 0.309 0.000 1.171 175 Y HN 0.535 nan 8.280 nan 0.000 0.494 176 E N 5.864 125.703 120.200 -0.601 0.000 2.248 176 E HA 0.470 4.820 4.350 -0.001 0.000 0.267 176 E C -1.830 174.445 176.600 -0.542 0.000 0.877 176 E CA -0.890 55.277 56.400 -0.389 0.000 0.759 176 E CB 1.557 31.152 29.700 -0.176 0.000 1.182 176 E HN 0.718 nan 8.360 nan 0.000 0.418 177 M N 4.764 124.224 119.600 -0.233 0.000 2.022 177 M HA 0.259 4.738 4.480 -0.001 0.000 0.298 177 M C -1.730 174.584 176.300 0.023 0.000 0.909 177 M CA -0.361 54.877 55.300 -0.102 0.000 0.914 177 M CB 1.261 33.871 32.600 0.018 0.000 1.486 177 M HN 0.443 nan 8.290 nan 0.000 0.415 178 Q N 4.436 124.251 119.800 0.024 0.000 2.314 178 Q HA 0.385 4.725 4.340 -0.001 0.000 0.259 178 Q C -1.176 174.870 176.000 0.077 0.000 0.951 178 Q CA -0.678 55.177 55.803 0.085 0.000 0.909 178 Q CB 1.995 30.761 28.738 0.047 0.000 1.236 178 Q HN 0.874 nan 8.270 nan 0.000 0.444 179 L N 5.069 126.349 121.223 0.095 0.000 2.261 179 L HA 0.342 4.681 4.340 -0.001 0.000 0.289 179 L C -1.191 175.736 176.870 0.095 0.000 1.059 179 L CA -0.529 54.360 54.840 0.081 0.000 0.816 179 L CB 0.321 42.416 42.059 0.060 0.000 1.191 179 L HN 0.701 nan 8.230 nan 0.000 0.431 180 L N 1.734 123.021 121.223 0.108 0.000 2.303 180 L HA 0.722 5.061 4.340 -0.001 0.000 0.266 180 L C -0.782 176.160 176.870 0.120 0.000 1.011 180 L CA -0.756 54.142 54.840 0.096 0.000 0.818 180 L CB 1.506 43.603 42.059 0.062 0.000 1.326 180 L HN 0.473 nan 8.230 nan 0.000 0.435 181 D N 0.208 120.646 120.400 0.063 0.000 2.432 181 D HA 0.534 5.174 4.640 -0.001 0.000 0.265 181 D C 0.850 177.132 176.300 -0.030 0.000 1.160 181 D CA 0.718 54.740 54.000 0.037 0.000 0.911 181 D CB 0.700 41.523 40.800 0.038 0.000 1.052 181 D HN 1.031 nan 8.370 nan 0.000 0.508 182 G N 2.469 111.207 108.800 -0.104 0.000 5.229 182 G HA2 -0.339 3.621 3.960 -0.001 0.000 0.250 182 G HA3 -0.339 3.621 3.960 -0.001 0.000 0.250 182 G C 0.917 175.766 174.900 -0.085 0.000 1.380 182 G CA 0.461 45.479 45.100 -0.136 0.000 0.933 182 G HN 0.611 nan 8.290 nan 0.000 0.731 183 S N 0.296 115.966 115.700 -0.049 0.000 2.904 183 S HA 0.374 4.844 4.470 -0.001 0.000 0.260 183 S C 0.057 174.643 174.600 -0.022 0.000 1.000 183 S CA 0.870 59.049 58.200 -0.035 0.000 1.274 183 S CB 0.951 64.128 63.200 -0.038 0.000 1.196 183 S HN 1.574 nan 8.310 nan 0.000 0.678 184 T N 0.394 114.941 114.554 -0.011 0.000 2.756 184 T HA 0.591 4.941 4.350 -0.001 0.000 0.290 184 T C -0.051 174.661 174.700 0.019 0.000 0.985 184 T CA -0.535 61.565 62.100 -0.000 0.000 0.955 184 T CB 1.154 70.023 68.868 0.002 0.000 0.930 184 T HN -0.085 nan 8.240 nan 0.000 0.451 185 V N 5.639 125.563 119.914 0.017 0.000 2.409 185 V HA -0.005 4.115 4.120 -0.001 0.000 0.270 185 V C 1.616 177.767 176.094 0.096 0.000 1.019 185 V CA -0.019 62.312 62.300 0.052 0.000 1.066 185 V CB -0.394 31.433 31.823 0.007 0.000 1.021 185 V HN 0.925 nan 8.190 nan 0.000 0.476 186 V N 4.085 124.058 119.914 0.099 0.000 2.346 186 V HA 0.052 4.171 4.120 -0.001 0.000 0.244 186 V C 0.891 177.052 176.094 0.113 0.000 1.037 186 V CA 1.293 63.648 62.300 0.090 0.000 1.029 186 V CB -0.474 31.390 31.823 0.067 0.000 0.663 186 V HN 0.809 nan 8.190 nan 0.000 0.454 187 K N -0.689 119.790 120.400 0.131 0.000 2.509 187 K HA 0.678 4.998 4.320 -0.001 0.000 0.266 187 K C -1.401 175.317 176.600 0.196 0.000 0.987 187 K CA -0.594 55.743 56.287 0.084 0.000 0.868 187 K CB 3.022 35.527 32.500 0.008 0.000 1.421 187 K HN 0.184 nan 8.250 nan 0.000 0.444 188 F N -1.483 118.449 119.950 -0.030 0.000 2.741 188 F HA 0.611 5.138 4.527 -0.000 0.000 0.311 188 F C -2.037 173.718 175.800 -0.075 0.000 1.149 188 F CA -1.260 56.711 58.000 -0.048 0.000 0.930 188 F CB 1.030 40.000 39.000 -0.049 0.000 1.312 188 F HN 0.220 nan 8.300 nan 0.000 0.450 189 L N 2.946 124.209 121.223 0.068 0.000 2.485 189 L HA 0.426 4.766 4.340 -0.001 0.000 0.260 189 L C -0.870 176.046 176.870 0.076 0.000 0.998 189 L CA -0.513 54.300 54.840 -0.046 0.000 0.883 189 L CB 1.596 43.610 42.059 -0.075 0.000 1.196 189 L HN 0.682 nan 8.230 nan 0.000 0.443 190 K N 1.942 122.422 120.400 0.134 0.000 2.139 190 K HA 0.893 5.213 4.320 -0.001 0.000 0.243 190 K C -0.895 175.785 176.600 0.134 0.000 0.983 190 K CA -0.993 55.379 56.287 0.142 0.000 0.890 190 K CB 2.707 35.313 32.500 0.176 0.000 1.090 190 K HN 0.112 nan 8.250 nan 0.000 0.445 191 V N 1.105 121.127 119.914 0.180 0.000 2.711 191 V HA 0.017 4.137 4.120 -0.001 0.000 0.304 191 V C 0.625 176.830 176.094 0.185 0.000 1.097 191 V CA -0.926 61.486 62.300 0.186 0.000 0.906 191 V CB 1.809 33.784 31.823 0.254 0.000 1.015 191 V HN 0.757 nan 8.190 nan 0.000 0.427 192 V N 0.738 120.740 119.914 0.147 0.000 3.217 192 V HA 0.052 4.171 4.120 -0.001 0.000 0.264 192 V C 0.678 176.890 176.094 0.197 0.000 1.135 192 V CA 0.772 63.153 62.300 0.136 0.000 1.142 192 V CB -0.879 30.996 31.823 0.086 0.000 0.754 192 V HN 0.682 nan 8.190 nan 0.000 0.484 193 Y N 2.863 123.195 120.300 0.052 0.000 2.436 193 Y HA 0.663 5.212 4.550 -0.001 0.000 0.343 193 Y C 0.628 176.550 175.900 0.037 0.000 1.008 193 Y CA -0.990 57.125 58.100 0.025 0.000 1.241 193 Y CB 0.573 39.033 38.460 -0.001 0.000 1.153 193 Y HN 0.203 nan 8.280 nan 0.000 0.521 194 G N 6.129 114.916 108.800 -0.022 0.000 2.482 194 G HA2 0.663 4.623 3.960 -0.001 0.000 0.317 194 G HA3 0.663 4.623 3.960 -0.001 0.000 0.317 194 G C -1.655 173.135 174.900 -0.183 0.000 1.241 194 G CA -0.668 44.340 45.100 -0.154 0.000 0.967 194 G HN 0.747 nan 8.290 nan 0.000 0.482 195 F N -0.429 119.169 119.950 -0.587 0.000 3.265 195 F HA 0.635 5.162 4.527 -0.001 0.000 0.328 195 F C -1.992 173.518 175.800 -0.483 0.000 1.117 195 F CA -1.463 56.260 58.000 -0.461 0.000 0.850 195 F CB 1.404 40.138 39.000 -0.443 0.000 1.470 195 F HN 0.573 nan 8.300 nan 0.000 0.473 196 N N -0.159 118.143 118.700 -0.662 0.000 2.262 196 N HA 0.455 5.195 4.740 -0.001 0.000 0.295 196 N C -0.305 174.895 175.510 -0.515 0.000 1.161 196 N CA 0.526 53.230 53.050 -0.578 0.000 0.767 196 N CB 2.268 40.621 38.487 -0.224 0.000 1.499 196 N HN 0.972 nan 8.380 nan 0.000 0.476 197 T N -0.654 113.709 114.554 -0.318 0.000 5.979 197 T HA -0.091 4.259 4.350 -0.001 0.000 0.273 197 T C 0.129 174.781 174.700 -0.081 0.000 2.195 197 T CA 1.463 63.478 62.100 -0.142 0.000 3.693 197 T CB -1.454 67.379 68.868 -0.059 0.000 0.944 197 T HN 0.854 nan 8.240 nan 0.000 1.117 198 G N -0.019 108.668 108.800 -0.189 0.000 2.568 198 G HA2 0.622 4.582 3.960 -0.001 0.000 0.313 198 G HA3 0.622 4.582 3.960 -0.001 0.000 0.313 198 G C -1.597 173.429 174.900 0.210 0.000 1.227 198 G CA -0.560 44.651 45.100 0.185 0.000 0.979 198 G HN 0.275 nan 8.290 nan 0.000 0.486 199 D N -0.020 120.521 120.400 0.235 0.000 2.233 199 D HA 0.481 5.121 4.640 -0.001 0.000 0.240 199 D C -0.157 176.235 176.300 0.154 0.000 1.074 199 D CA -0.196 53.878 54.000 0.124 0.000 0.838 199 D CB 1.910 42.738 40.800 0.047 0.000 1.124 199 D HN 0.241 nan 8.370 nan 0.000 0.475 200 T N 2.095 116.696 114.554 0.078 0.000 2.824 200 T HA 0.614 4.964 4.350 -0.001 0.000 0.280 200 T C -1.044 173.633 174.700 -0.038 0.000 0.995 200 T CA -0.603 61.527 62.100 0.049 0.000 1.009 200 T CB 0.302 69.228 68.868 0.097 0.000 0.955 200 T HN 0.223 nan 8.240 nan 0.000 0.452 201 L N 5.216 126.445 121.223 0.010 0.000 2.406 201 L HA 0.524 4.864 4.340 -0.001 0.000 0.270 201 L C -0.739 176.170 176.870 0.064 0.000 0.982 201 L CA -0.755 54.097 54.840 0.020 0.000 0.843 201 L CB 2.226 44.295 42.059 0.017 0.000 1.225 201 L HN 0.399 nan 8.230 nan 0.000 0.412 202 V N 4.874 124.841 119.914 0.088 0.000 2.294 202 V HA 0.341 4.461 4.120 -0.001 0.000 0.272 202 V C 0.061 176.292 176.094 0.228 0.000 1.027 202 V CA -0.349 62.047 62.300 0.160 0.000 0.823 202 V CB 1.435 33.330 31.823 0.121 0.000 1.030 202 V HN 0.569 nan 8.190 nan 0.000 0.457 203 I N 3.258 123.991 120.570 0.272 0.000 2.287 203 I HA 0.309 4.478 4.170 -0.001 0.000 0.290 203 I C 0.851 177.135 176.117 0.279 0.000 1.069 203 I CA -0.087 61.351 61.300 0.229 0.000 1.237 203 I CB 0.899 38.973 38.000 0.122 0.000 1.418 203 I HN 0.580 nan 8.210 nan 0.000 0.481 204 D N 4.308 124.880 120.400 0.286 0.000 2.350 204 D HA -0.141 4.499 4.640 -0.001 0.000 0.216 204 D C 1.719 177.942 176.300 -0.129 0.000 0.968 204 D CA 0.692 54.809 54.000 0.195 0.000 0.894 204 D CB 0.108 41.092 40.800 0.307 0.000 0.909 204 D HN 0.669 nan 8.370 nan 0.000 0.520 205 C N -0.309 118.971 119.300 -0.035 0.000 2.631 205 C HA -0.037 4.423 4.460 -0.001 0.000 0.283 205 C C 2.315 177.190 174.990 -0.192 0.000 1.295 205 C CA 0.468 59.439 59.018 -0.080 0.000 1.697 205 C CB -0.784 26.979 27.740 0.039 0.000 2.128 205 C HN 0.424 nan 8.230 nan 0.000 0.503 206 H N -0.039 118.932 119.070 -0.165 0.000 2.524 206 H HA 0.021 4.577 4.556 -0.001 0.000 0.282 206 H C 0.383 175.575 175.328 -0.227 0.000 1.016 206 H CA 1.199 57.151 56.048 -0.159 0.000 1.270 206 H CB -0.144 29.565 29.762 -0.089 0.000 1.394 206 H HN 0.628 nan 8.280 nan 0.000 0.568 207 E N -0.998 119.017 120.200 -0.309 0.000 2.340 207 E HA -0.188 4.162 4.350 -0.001 0.000 0.240 207 E C 0.217 176.900 176.600 0.137 0.000 1.154 207 E CA 0.361 56.353 56.400 -0.680 0.000 0.717 207 E CB -1.155 27.943 29.700 -1.004 0.000 1.250 207 E HN 0.565 nan 8.360 nan 0.000 0.386 208 R N 0.151 120.822 120.500 0.286 0.000 2.711 208 R HA 0.751 5.090 4.340 -0.001 0.000 0.284 208 R C -0.083 176.371 176.300 0.257 0.000 0.968 208 R CA -0.119 56.130 56.100 0.248 0.000 0.924 208 R CB 1.309 31.687 30.300 0.131 0.000 1.162 208 R HN 0.177 nan 8.270 nan 0.000 0.465 209 S N 0.579 116.384 115.700 0.174 0.000 2.433 209 S HA 0.685 5.155 4.470 -0.001 0.000 0.310 209 S C -0.613 174.039 174.600 0.087 0.000 1.097 209 S CA -0.799 57.474 58.200 0.121 0.000 1.103 209 S CB 1.424 64.684 63.200 0.099 0.000 0.992 209 S HN 0.586 nan 8.310 nan 0.000 0.469 210 V N 2.859 122.818 119.914 0.076 0.000 2.789 210 V HA 0.610 4.730 4.120 -0.001 0.000 0.311 210 V C 0.208 176.339 176.094 0.061 0.000 1.073 210 V CA -0.502 61.831 62.300 0.056 0.000 0.921 210 V CB 2.505 34.351 31.823 0.037 0.000 1.009 210 V HN 1.099 nan 8.190 nan 0.000 0.426 211 T N 2.697 117.279 114.554 0.048 0.000 2.849 211 T HA 0.496 4.845 4.350 -0.001 0.000 0.272 211 T C 1.283 176.012 174.700 0.048 0.000 1.046 211 T CA -0.612 61.512 62.100 0.039 0.000 0.983 211 T CB 0.733 69.585 68.868 -0.026 0.000 1.721 211 T HN 0.299 nan 8.240 nan 0.000 0.594 212 L N 1.071 122.321 121.223 0.046 0.000 1.956 212 L HA -0.137 4.202 4.340 -0.001 0.000 0.216 212 L C 2.836 179.725 176.870 0.032 0.000 1.073 212 L CA 2.282 57.162 54.840 0.066 0.000 0.762 212 L CB -0.895 41.210 42.059 0.075 0.000 0.889 212 L HN 0.894 nan 8.230 nan 0.000 0.433 213 N N -0.742 117.965 118.700 0.013 0.000 2.313 213 N HA 0.303 5.043 4.740 -0.001 0.000 0.207 213 N C 1.058 176.570 175.510 0.003 0.000 1.141 213 N CA 0.552 53.606 53.050 0.006 0.000 0.830 213 N CB -0.064 38.424 38.487 0.001 0.000 1.008 213 N HN 0.541 nan 8.380 nan 0.000 0.481 214 G N -0.076 108.729 108.800 0.008 0.000 2.324 214 G HA2 -0.195 3.765 3.960 -0.001 0.000 0.292 214 G HA3 -0.195 3.765 3.960 -0.001 0.000 0.292 214 G C -0.310 174.596 174.900 0.009 0.000 1.079 214 G CA -0.014 45.091 45.100 0.009 0.000 1.026 214 G HN 0.672 nan 8.290 nan 0.000 0.506 215 Q N 0.163 119.970 119.800 0.012 0.000 2.274 215 Q HA 0.314 4.654 4.340 -0.001 0.000 0.256 215 Q C 0.263 176.275 176.000 0.021 0.000 0.927 215 Q CA -0.456 55.353 55.803 0.010 0.000 0.939 215 Q CB 1.044 29.783 28.738 0.002 0.000 1.201 215 Q HN 0.581 nan 8.270 nan 0.000 0.426 216 D N 3.209 123.620 120.400 0.017 0.000 2.472 216 D HA -0.041 4.598 4.640 -0.001 0.000 0.248 216 D C 0.175 176.484 176.300 0.015 0.000 1.174 216 D CA 0.127 54.142 54.000 0.026 0.000 0.883 216 D CB 0.499 41.313 40.800 0.024 0.000 1.149 216 D HN 0.387 nan 8.370 nan 0.000 0.488 217 I N 4.896 125.485 120.570 0.033 0.000 3.478 217 I HA 0.055 4.225 4.170 -0.001 0.000 0.347 217 I C 1.331 177.460 176.117 0.020 0.000 1.443 217 I CA -0.370 60.940 61.300 0.017 0.000 1.097 217 I CB -0.421 37.619 38.000 0.067 0.000 1.598 217 I HN 0.589 nan 8.210 nan 0.000 0.474 218 M N 3.583 123.196 119.600 0.021 0.000 2.124 218 M HA -0.164 4.316 4.480 -0.001 0.000 0.253 218 M C -0.963 175.348 176.300 0.019 0.000 1.077 218 M CA 2.681 58.001 55.300 0.033 0.000 1.085 218 M CB -1.593 31.024 32.600 0.029 0.000 1.320 218 M HN 0.108 nan 8.290 nan 0.000 0.404 219 P HA 0.096 nan 4.420 nan 0.000 0.230 219 P C 1.163 178.462 177.300 -0.003 0.000 1.158 219 P CA 1.429 64.524 63.100 -0.007 0.000 0.769 219 P CB -0.491 31.194 31.700 -0.025 0.000 0.807 220 A N 0.576 123.399 122.820 0.006 0.000 1.903 220 A HA -0.165 4.155 4.320 -0.001 0.000 0.219 220 A C 1.942 179.522 177.584 -0.006 0.000 1.191 220 A CA 2.084 54.135 52.037 0.023 0.000 0.638 220 A CB -1.904 17.127 19.000 0.052 0.000 0.823 220 A HN 0.272 nan 8.150 nan 0.000 0.451 221 L N 0.008 121.199 121.223 -0.053 0.000 2.858 221 L HA 0.467 4.806 4.340 -0.001 0.000 0.243 221 L C 1.593 178.422 176.870 -0.069 0.000 1.416 221 L CA 0.764 55.532 54.840 -0.119 0.000 1.182 221 L CB -2.174 39.758 42.059 -0.210 0.000 1.564 221 L HN 0.435 nan 8.230 nan 0.000 0.436 222 L N -0.072 121.136 121.223 -0.024 0.000 2.054 222 L HA -0.174 4.166 4.340 -0.001 0.000 0.220 222 L C 1.126 177.996 176.870 0.001 0.000 1.081 222 L CA 1.912 56.751 54.840 -0.001 0.000 0.780 222 L CB -0.674 41.402 42.059 0.029 0.000 0.893 222 L HN 0.635 nan 8.230 nan 0.000 0.438 223 I N -2.698 117.869 120.570 -0.005 0.000 3.264 223 I HA 0.212 4.382 4.170 -0.001 0.000 0.309 223 I C 0.261 176.348 176.117 -0.049 0.000 1.099 223 I CA -0.687 60.619 61.300 0.010 0.000 0.989 223 I CB 1.128 39.168 38.000 0.066 0.000 1.250 223 I HN -0.204 nan 8.210 nan 0.000 0.478 224 Q N 1.572 121.340 119.800 -0.053 0.000 3.107 224 Q HA 0.119 4.458 4.340 -0.001 0.000 0.268 224 Q C -0.340 175.515 176.000 -0.241 0.000 1.382 224 Q CA 0.370 56.114 55.803 -0.098 0.000 0.927 224 Q CB -0.356 28.355 28.738 -0.046 0.000 1.755 224 Q HN 0.457 nan 8.270 nan 0.000 0.545 225 S N 3.085 118.567 115.700 -0.364 0.000 3.363 225 S HA 0.123 4.593 4.470 -0.001 0.000 0.267 225 S C -0.522 173.753 174.600 -0.542 0.000 1.288 225 S CA -0.714 57.053 58.200 -0.722 0.000 0.948 225 S CB -0.168 62.733 63.200 -0.500 0.000 1.397 225 S HN 0.497 nan 8.310 nan 0.000 0.493 226 D N 2.965 123.105 120.400 -0.433 0.000 2.449 226 D HA -0.016 4.624 4.640 -0.001 0.000 0.236 226 D C -0.136 176.035 176.300 -0.215 0.000 1.149 226 D CA 0.524 54.386 54.000 -0.231 0.000 0.878 226 D CB 0.464 41.207 40.800 -0.095 0.000 1.198 226 D HN 0.531 nan 8.370 nan 0.000 0.446 227 W N 2.005 123.264 121.300 -0.069 0.000 2.251 227 W HA 0.360 5.020 4.660 -0.000 0.000 0.329 227 W C 0.878 177.374 176.519 -0.038 0.000 1.234 227 W CA -0.638 56.685 57.345 -0.038 0.000 1.228 227 W CB 0.017 29.466 29.460 -0.018 0.000 1.135 227 W HN 0.199 nan 8.180 nan 0.000 0.576 228 I N -0.450 120.237 120.570 0.196 0.000 3.264 228 I HA 0.677 4.847 4.170 -0.001 0.000 0.309 228 I C -0.680 175.488 176.117 0.084 0.000 1.099 228 I CA -1.566 59.794 61.300 0.100 0.000 0.989 228 I CB 1.965 39.997 38.000 0.053 0.000 1.250 228 I HN 0.496 nan 8.210 nan 0.000 0.478 229 Q N 1.456 121.274 119.800 0.030 0.000 2.456 229 Q HA 0.575 4.915 4.340 -0.001 0.000 0.283 229 Q C -1.730 174.238 176.000 -0.053 0.000 1.084 229 Q CA -1.059 54.742 55.803 -0.004 0.000 0.801 229 Q CB 2.703 31.432 28.738 -0.015 0.000 1.434 229 Q HN 0.429 nan 8.270 nan 0.000 0.419 230 L N 2.095 123.258 121.223 -0.100 0.000 2.255 230 L HA 0.336 4.676 4.340 -0.001 0.000 0.289 230 L C -0.168 176.591 176.870 -0.184 0.000 1.046 230 L CA 0.142 54.872 54.840 -0.183 0.000 0.816 230 L CB 0.688 42.562 42.059 -0.309 0.000 1.197 230 L HN 0.456 nan 8.230 nan 0.000 0.427 231 K N 5.489 125.797 120.400 -0.153 0.000 2.295 231 K HA 0.303 4.623 4.320 -0.001 0.000 0.270 231 K C -2.206 174.299 176.600 -0.157 0.000 1.011 231 K CA -1.451 54.758 56.287 -0.129 0.000 0.953 231 K CB 0.415 32.862 32.500 -0.088 0.000 0.956 231 K HN 0.327 nan 8.250 nan 0.000 0.477 232 P HA 0.022 nan 4.420 nan 0.000 0.277 232 P C -0.771 176.472 177.300 -0.095 0.000 1.240 232 P CA -0.055 62.963 63.100 -0.136 0.000 0.798 232 P CB 0.896 32.522 31.700 -0.124 0.000 0.979 233 Q N -2.699 117.052 119.800 -0.082 0.000 2.439 233 Q HA -0.129 4.211 4.340 -0.001 0.000 0.247 233 Q C -0.503 175.467 176.000 -0.050 0.000 0.899 233 Q CA 0.903 56.679 55.803 -0.045 0.000 1.201 233 Q CB -2.511 26.217 28.738 -0.017 0.000 1.608 233 Q HN 0.376 nan 8.270 nan 0.000 0.563 234 V N 0.862 120.725 119.914 -0.086 0.000 2.971 234 V HA 0.393 4.513 4.120 -0.001 0.000 0.309 234 V C 0.114 176.112 176.094 -0.160 0.000 1.130 234 V CA -0.988 61.260 62.300 -0.087 0.000 0.964 234 V CB 2.382 34.164 31.823 -0.068 0.000 1.029 234 V HN 0.094 nan 8.190 nan 0.000 0.427 235 N N 1.550 120.138 118.700 -0.187 0.000 2.518 235 N HA 0.351 5.091 4.740 -0.001 0.000 0.266 235 N C -0.370 174.777 175.510 -0.606 0.000 1.196 235 N CA 0.157 52.966 53.050 -0.402 0.000 0.947 235 N CB 1.251 39.464 38.487 -0.456 0.000 1.098 235 N HN 0.684 nan 8.380 nan 0.000 0.450 236 T N 2.619 116.792 114.554 -0.636 0.000 2.815 236 T HA 0.319 4.668 4.350 -0.001 0.000 0.289 236 T C -0.709 173.661 174.700 -0.550 0.000 1.000 236 T CA -0.420 61.389 62.100 -0.486 0.000 0.958 236 T CB 0.086 68.795 68.868 -0.264 0.000 0.944 236 T HN 0.186 nan 8.240 nan 0.000 0.442 237 Y N 3.690 123.983 120.300 -0.012 0.000 2.404 237 Y HA 0.556 5.106 4.550 -0.000 0.000 0.344 237 Y C 0.189 176.090 175.900 0.002 0.000 0.970 237 Y CA -1.082 57.016 58.100 -0.004 0.000 1.180 237 Y CB 0.184 38.642 38.460 -0.004 0.000 1.138 237 Y HN 0.377 nan 8.280 nan 0.000 0.510 238 L N 4.196 125.472 121.223 0.089 0.000 2.346 238 L HA 0.646 4.985 4.340 -0.001 0.000 0.274 238 L C -0.366 176.537 176.870 0.055 0.000 1.007 238 L CA -1.024 53.852 54.840 0.060 0.000 0.818 238 L CB 2.243 44.323 42.059 0.035 0.000 1.284 238 L HN 0.469 nan 8.230 nan 0.000 0.424 239 K N 1.952 122.371 120.400 0.032 0.000 2.507 239 K HA 0.794 5.114 4.320 -0.001 0.000 0.251 239 K C -1.532 175.047 176.600 -0.034 0.000 0.943 239 K CA -0.399 55.892 56.287 0.007 0.000 0.794 239 K CB 2.383 34.885 32.500 0.004 0.000 1.188 239 K HN 0.749 nan 8.250 nan 0.000 0.428 240 A N 1.458 124.251 122.820 -0.044 0.000 2.322 240 A HA 0.423 4.743 4.320 -0.001 0.000 0.327 240 A C 0.922 178.435 177.584 -0.118 0.000 1.134 240 A CA -0.368 51.599 52.037 -0.116 0.000 0.831 240 A CB 1.017 20.000 19.000 -0.028 0.000 1.288 240 A HN 0.831 nan 8.150 nan 0.000 0.472 241 T N -1.644 112.782 114.554 -0.213 0.000 2.942 241 T HA 0.096 4.446 4.350 -0.001 0.000 0.265 241 T C 0.672 175.386 174.700 0.023 0.000 1.062 241 T CA 1.409 63.457 62.100 -0.088 0.000 1.139 241 T CB -0.141 68.669 68.868 -0.097 0.000 0.883 241 T HN 0.598 nan 8.240 nan 0.000 0.468 242 Q N 1.316 121.162 119.800 0.077 0.000 2.347 242 Q HA 0.466 4.806 4.340 -0.001 0.000 0.271 242 Q C -3.113 172.896 176.000 0.015 0.000 1.064 242 Q CA -2.599 53.237 55.803 0.055 0.000 0.800 242 Q CB 2.199 30.943 28.738 0.010 0.000 1.304 242 Q HN -0.023 nan 8.270 nan 0.000 0.438 243 P HA -0.035 nan 4.420 nan 0.000 0.253 243 P C -1.072 176.201 177.300 -0.046 0.000 1.159 243 P CA 0.716 63.802 63.100 -0.023 0.000 0.779 243 P CB 0.525 32.208 31.700 -0.028 0.000 0.745 244 S N 1.691 117.391 115.700 0.000 0.000 2.768 244 S HA 0.685 5.155 4.470 -0.001 0.000 0.300 244 S C -0.023 174.577 174.600 -0.000 0.000 1.122 244 S CA -0.487 57.714 58.200 0.001 0.000 0.995 244 S CB 1.499 64.763 63.200 0.107 0.000 1.195 244 S HN 0.288 nan 8.310 nan 0.000 0.547 245 T N 1.049 115.604 114.554 0.002 0.000 2.921 245 T HA 0.568 4.918 4.350 -0.001 0.000 0.297 245 T C -1.384 173.338 174.700 0.036 0.000 1.013 245 T CA -0.335 61.772 62.100 0.011 0.000 0.990 245 T CB 0.727 69.588 68.868 -0.013 0.000 1.023 245 T HN 0.472 nan 8.240 nan 0.000 0.447 246 I N 4.733 125.339 120.570 0.060 0.000 2.404 246 I HA 0.709 4.879 4.170 -0.001 0.000 0.293 246 I C -1.150 175.025 176.117 0.097 0.000 0.992 246 I CA -0.556 60.802 61.300 0.097 0.000 1.149 246 I CB 1.064 39.139 38.000 0.125 0.000 1.315 246 I HN 0.341 nan 8.210 nan 0.000 0.446 247 V N 8.321 128.287 119.914 0.086 0.000 2.444 247 V HA 0.485 4.605 4.120 -0.001 0.000 0.294 247 V C -0.523 175.628 176.094 0.095 0.000 1.022 247 V CA -0.564 61.746 62.300 0.017 0.000 0.850 247 V CB 1.016 32.823 31.823 -0.027 0.000 0.992 247 V HN 0.603 nan 8.190 nan 0.000 0.426 248 F N 1.442 121.400 119.950 0.013 0.000 2.593 248 F HA 0.882 5.409 4.527 -0.001 0.000 0.320 248 F C -0.199 175.610 175.800 0.015 0.000 1.060 248 F CA -0.905 57.102 58.000 0.012 0.000 0.940 248 F CB 2.123 41.118 39.000 -0.008 0.000 1.268 248 F HN 0.359 nan 8.300 nan 0.000 0.475 249 T N 1.194 115.858 114.554 0.184 0.000 2.786 249 T HA 0.287 4.637 4.350 -0.001 0.000 0.283 249 T C -0.721 174.090 174.700 0.184 0.000 0.992 249 T CA -0.494 61.664 62.100 0.096 0.000 0.954 249 T CB 0.428 69.374 68.868 0.129 0.000 0.934 249 T HN 0.783 nan 8.240 nan 0.000 0.440 250 E N 3.556 123.827 120.200 0.117 0.000 2.452 250 E HA 0.141 4.490 4.350 -0.001 0.000 0.261 250 E C -0.289 176.113 176.600 -0.330 0.000 0.987 250 E CA 0.447 56.826 56.400 -0.036 0.000 0.926 250 E CB 0.611 30.344 29.700 0.055 0.000 0.934 250 E HN 0.443 nan 8.360 nan 0.000 0.452 251 K N 2.203 122.162 120.400 -0.734 0.000 2.426 251 K HA 0.537 4.857 4.320 -0.001 0.000 0.251 251 K C -1.262 174.673 176.600 -1.108 0.000 0.941 251 K CA -0.608 55.216 56.287 -0.772 0.000 0.808 251 K CB 1.335 33.507 32.500 -0.546 0.000 1.265 251 K HN 0.266 nan 8.250 nan 0.000 0.432 252 F N 1.155 120.969 119.950 -0.227 0.000 2.599 252 F HA 0.461 4.988 4.527 -0.001 0.000 0.311 252 F C -0.190 175.486 175.800 -0.207 0.000 1.076 252 F CA -1.008 56.891 58.000 -0.169 0.000 0.937 252 F CB 1.111 40.038 39.000 -0.122 0.000 1.282 252 F HN 0.131 nan 8.300 nan 0.000 0.460 253 L N 0.000 121.224 121.223 0.001 0.000 2.949 253 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 253 L CA 0.000 54.767 54.840 -0.121 0.000 0.813 253 L CB 0.000 41.956 42.059 -0.172 0.000 0.961 253 L HN 0.000 nan 8.230 nan 0.000 0.502