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 3ofq_1_D DATA FIRST_RESID 1 DATA SEQUENCE MIGLVGKKVG MTRIFTEDGV SIPVTVIEVE ANRVTQVKDL ANDGYRAIQV DATA SEQUENCE TTGAKKANRV TKPEAGHFAK AGVEAGRGLW EFRLAEGEEF TVGQSISVEL DATA SEQUENCE FADVKKVDVT GTSKGKGFAG TVKRWNFRTQ DATHGNSLSH RVPGSIGQNQ DATA SEQUENCE TPGKVFKGKK MAGQMGNERV TVQSLDVVRV DAERNLLLVK GAVPGATGSD DATA SEQUENCE LIVKPAVKA 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.285 176.300 -0.025 0.000 1.140 1 M CA 0.000 55.283 55.300 -0.028 0.000 0.988 1 M CB 0.000 32.578 32.600 -0.037 0.000 1.302 2 I N -0.617 119.901 120.570 -0.088 0.000 3.846 2 I HA 1.000 5.170 4.170 0.000 0.000 0.233 2 I C 0.227 176.211 176.117 -0.221 0.000 1.435 2 I CA -0.479 60.745 61.300 -0.126 0.000 0.795 2 I CB 0.685 38.556 38.000 -0.215 0.000 1.760 2 I HN 0.645 nan 8.210 nan 0.000 0.818 3 G N 0.829 109.256 108.800 -0.622 0.000 2.704 3 G HA2 0.572 4.532 3.960 0.000 0.000 0.293 3 G HA3 0.572 4.532 3.960 0.000 0.000 0.293 3 G C -1.479 172.517 174.900 -1.507 0.000 1.421 3 G CA -0.623 44.072 45.100 -0.675 0.000 0.870 3 G HN 0.369 nan 8.290 nan 0.000 0.492 4 L N 0.596 121.491 121.223 -0.547 0.000 2.334 4 L HA 0.603 4.943 4.340 0.000 0.000 0.273 4 L C 0.183 177.122 176.870 0.115 0.000 1.013 4 L CA -1.212 53.446 54.840 -0.303 0.000 0.816 4 L CB 1.409 43.389 42.059 -0.132 0.000 1.278 4 L HN 0.265 nan 8.230 nan 0.000 0.431 5 V N 1.901 121.923 119.914 0.180 0.000 2.406 5 V HA 0.756 4.876 4.120 0.000 0.000 0.272 5 V C 0.686 176.690 176.094 -0.150 0.000 1.043 5 V CA -0.058 62.220 62.300 -0.037 0.000 0.915 5 V CB 1.030 32.604 31.823 -0.414 0.000 0.988 5 V HN 1.012 nan 8.190 nan 0.000 0.466 6 G N 4.235 112.954 108.800 -0.134 0.000 3.222 6 G HA2 0.695 4.655 3.960 0.000 0.000 0.263 6 G HA3 0.695 4.655 3.960 0.000 0.000 0.263 6 G C -1.218 173.616 174.900 -0.110 0.000 1.312 6 G CA -0.714 44.326 45.100 -0.101 0.000 0.934 6 G HN 0.579 nan 8.290 nan 0.000 0.577 7 K N 0.363 120.723 120.400 -0.067 0.000 2.507 7 K HA 0.380 4.700 4.320 0.000 0.000 0.251 7 K C -0.499 176.079 176.600 -0.037 0.000 0.943 7 K CA -0.716 55.540 56.287 -0.051 0.000 0.794 7 K CB 1.827 34.303 32.500 -0.040 0.000 1.188 7 K HN 0.497 nan 8.250 nan 0.000 0.428 8 K N 3.020 123.399 120.400 -0.033 0.000 2.401 8 K HA 0.099 4.419 4.320 0.000 0.000 0.278 8 K C -0.167 176.418 176.600 -0.023 0.000 1.018 8 K CA 0.083 56.352 56.287 -0.030 0.000 0.981 8 K CB 1.113 33.596 32.500 -0.028 0.000 0.933 8 K HN 0.396 nan 8.250 nan 0.000 0.477 9 V N 2.661 122.560 119.914 -0.024 0.000 3.523 9 V HA 0.230 4.350 4.120 0.000 0.000 0.273 9 V C 0.429 176.511 176.094 -0.021 0.000 1.675 9 V CA 0.679 62.968 62.300 -0.019 0.000 1.079 9 V CB 0.258 32.071 31.823 -0.016 0.000 0.901 9 V HN 0.914 nan 8.190 nan 0.000 0.406 10 G N -0.161 108.623 108.800 -0.027 0.000 2.975 10 G HA2 0.506 4.466 3.960 0.000 0.000 0.159 10 G HA3 0.506 4.466 3.960 0.000 0.000 0.159 10 G C 0.189 175.070 174.900 -0.032 0.000 1.525 10 G CA -0.048 45.034 45.100 -0.031 0.000 1.075 10 G HN 0.405 nan 8.290 nan 0.000 0.574 11 M N 0.024 119.600 119.600 -0.039 0.000 3.830 11 M HA -0.084 4.396 4.480 0.000 0.000 0.162 11 M C -0.364 175.910 176.300 -0.044 0.000 1.480 11 M CA 0.104 55.379 55.300 -0.042 0.000 1.027 11 M CB -2.481 30.099 32.600 -0.034 0.000 1.337 11 M HN 0.595 nan 8.290 nan 0.000 0.395 12 T N 0.885 115.406 114.554 -0.055 0.000 2.716 12 T HA 0.860 5.210 4.350 0.000 0.000 0.286 12 T C 0.179 174.819 174.700 -0.099 0.000 1.052 12 T CA -0.886 61.177 62.100 -0.063 0.000 1.024 12 T CB 2.393 71.232 68.868 -0.048 0.000 1.349 12 T HN 0.619 nan 8.240 nan 0.000 0.525 13 R N 0.556 120.975 120.500 -0.135 0.000 2.981 13 R HA 0.883 5.223 4.340 0.000 0.000 0.228 13 R C -0.923 175.234 176.300 -0.239 0.000 1.421 13 R CA -0.960 54.996 56.100 -0.240 0.000 1.073 13 R CB 0.998 31.064 30.300 -0.389 0.000 1.568 13 R HN 0.627 nan 8.270 nan 0.000 0.514 14 I N 0.469 120.819 120.570 -0.366 0.000 2.623 14 I HA 0.208 4.378 4.170 0.000 0.000 0.265 14 I C -1.667 174.325 176.117 -0.208 0.000 1.365 14 I CA -0.606 60.570 61.300 -0.207 0.000 1.203 14 I CB 0.624 38.563 38.000 -0.100 0.000 1.522 14 I HN 0.518 nan 8.210 nan 0.000 0.442 15 F N 4.618 124.564 119.950 -0.007 0.000 2.410 15 F HA 0.467 4.994 4.527 0.000 0.000 0.334 15 F C 1.263 177.060 175.800 -0.006 0.000 1.134 15 F CA 0.312 58.308 58.000 -0.006 0.000 1.227 15 F CB 1.173 40.170 39.000 -0.005 0.000 1.194 15 F HN 0.405 nan 8.300 nan 0.000 0.571 16 T N -0.093 114.576 114.554 0.191 0.000 2.922 16 T HA 0.276 4.626 4.350 0.000 0.000 0.281 16 T C 0.870 175.625 174.700 0.091 0.000 1.005 16 T CA -0.581 61.582 62.100 0.104 0.000 0.982 16 T CB 1.208 70.112 68.868 0.061 0.000 1.158 16 T HN 0.570 nan 8.240 nan 0.000 0.566 17 E N 0.567 120.798 120.200 0.053 0.000 2.208 17 E HA -0.004 4.346 4.350 0.000 0.000 0.193 17 E C 1.624 178.240 176.600 0.027 0.000 0.988 17 E CA 1.018 57.438 56.400 0.032 0.000 0.828 17 E CB -0.043 29.670 29.700 0.021 0.000 0.763 17 E HN 0.550 nan 8.360 nan 0.000 0.478 18 D N 0.061 120.481 120.400 0.033 0.000 2.144 18 D HA 0.023 4.663 4.640 0.000 0.000 0.200 18 D C 0.731 177.052 176.300 0.035 0.000 0.978 18 D CA 1.510 55.527 54.000 0.028 0.000 0.833 18 D CB 0.043 40.859 40.800 0.027 0.000 0.961 18 D HN 0.240 nan 8.370 nan 0.000 0.470 19 G N -0.113 108.724 108.800 0.062 0.000 2.949 19 G HA2 0.126 4.086 3.960 0.000 0.000 0.658 19 G HA3 0.126 4.086 3.960 0.000 0.000 0.658 19 G C -0.984 173.990 174.900 0.123 0.000 1.194 19 G CA -0.548 44.605 45.100 0.089 0.000 1.204 19 G HN 0.169 nan 8.290 nan 0.000 0.524 20 V N 1.010 121.045 119.914 0.201 0.000 2.969 20 V HA 0.751 4.871 4.120 0.000 0.000 0.304 20 V C 0.467 176.613 176.094 0.086 0.000 1.192 20 V CA -0.096 62.281 62.300 0.127 0.000 0.962 20 V CB 2.177 34.032 31.823 0.054 0.000 1.045 20 V HN 1.318 nan 8.190 nan 0.000 0.428 21 S N 4.608 120.297 115.700 -0.019 0.000 3.208 21 S HA 0.339 4.809 4.470 0.000 0.000 0.195 21 S C 0.233 174.725 174.600 -0.180 0.000 1.394 21 S CA -0.523 57.551 58.200 -0.211 0.000 1.127 21 S CB -0.612 62.521 63.200 -0.112 0.000 1.282 21 S HN 0.473 nan 8.310 nan 0.000 0.513 22 I N 5.489 125.959 120.570 -0.167 0.000 2.849 22 I HA 0.108 4.278 4.170 0.000 0.000 0.288 22 I C -1.953 174.081 176.117 -0.138 0.000 1.156 22 I CA -1.638 59.591 61.300 -0.119 0.000 1.394 22 I CB -0.283 37.663 38.000 -0.090 0.000 1.462 22 I HN 0.361 nan 8.210 nan 0.000 0.587 23 P HA 0.104 nan 4.420 nan 0.000 0.268 23 P C -0.268 176.981 177.300 -0.084 0.000 1.282 23 P CA 0.265 63.304 63.100 -0.101 0.000 0.880 23 P CB 1.335 32.989 31.700 -0.076 0.000 0.971 24 V N 4.188 124.049 119.914 -0.089 0.000 2.919 24 V HA 0.475 4.595 4.120 0.000 0.000 0.316 24 V C -0.141 175.913 176.094 -0.067 0.000 1.077 24 V CA -0.424 61.831 62.300 -0.075 0.000 0.977 24 V CB 2.610 34.388 31.823 -0.075 0.000 1.039 24 V HN 0.377 nan 8.190 nan 0.000 0.441 25 T N 3.716 118.232 114.554 -0.063 0.000 2.758 25 T HA 0.462 4.812 4.350 0.000 0.000 0.285 25 T C -0.409 174.257 174.700 -0.056 0.000 0.981 25 T CA -0.155 61.910 62.100 -0.057 0.000 0.965 25 T CB 1.242 70.076 68.868 -0.057 0.000 0.927 25 T HN 0.462 nan 8.240 nan 0.000 0.448 26 V N 5.599 125.485 119.914 -0.047 0.000 2.686 26 V HA 0.442 4.562 4.120 0.000 0.000 0.295 26 V C 0.131 176.200 176.094 -0.042 0.000 1.055 26 V CA -0.073 62.202 62.300 -0.042 0.000 1.050 26 V CB 0.682 32.486 31.823 -0.032 0.000 0.984 26 V HN 0.739 nan 8.190 nan 0.000 0.482 27 I N 3.667 124.212 120.570 -0.041 0.000 2.752 27 I HA 0.437 4.607 4.170 0.000 0.000 0.295 27 I C -0.591 175.511 176.117 -0.024 0.000 1.219 27 I CA -0.452 60.825 61.300 -0.039 0.000 1.030 27 I CB 2.315 40.282 38.000 -0.055 0.000 1.259 27 I HN 0.630 nan 8.210 nan 0.000 0.423 28 E N 6.286 126.473 120.200 -0.021 0.000 2.218 28 E HA 0.533 4.883 4.350 0.000 0.000 0.263 28 E C -1.945 174.648 176.600 -0.012 0.000 0.879 28 E CA -0.563 55.830 56.400 -0.012 0.000 0.762 28 E CB 2.201 31.893 29.700 -0.013 0.000 1.166 28 E HN 0.396 nan 8.360 nan 0.000 0.415 29 V N 4.592 124.506 119.914 0.001 0.000 2.313 29 V HA 0.226 4.346 4.120 0.000 0.000 0.278 29 V C 0.267 176.357 176.094 -0.006 0.000 1.017 29 V CA -0.658 61.640 62.300 -0.002 0.000 0.823 29 V CB 1.147 32.985 31.823 0.024 0.000 1.010 29 V HN 0.727 nan 8.190 nan 0.000 0.443 30 E N 4.092 124.284 120.200 -0.013 0.000 2.452 30 E HA 0.443 4.793 4.350 0.000 0.000 0.293 30 E C 0.752 177.350 176.600 -0.003 0.000 1.535 30 E CA 0.211 56.607 56.400 -0.007 0.000 1.816 30 E CB 0.329 30.026 29.700 -0.005 0.000 1.494 30 E HN 0.974 nan 8.360 nan 0.000 0.464 31 A N 2.487 125.302 122.820 -0.007 0.000 1.597 31 A HA -0.231 4.089 4.320 0.000 0.000 0.206 31 A C -0.251 177.341 177.584 0.012 0.000 1.281 31 A CA 0.376 52.409 52.037 -0.007 0.000 0.662 31 A CB -1.714 17.283 19.000 -0.005 0.000 1.153 31 A HN 0.701 nan 8.150 nan 0.000 0.200 32 N N 2.403 121.112 118.700 0.016 0.000 2.470 32 N HA 0.497 5.237 4.740 0.000 0.000 0.268 32 N C 0.228 175.782 175.510 0.072 0.000 1.136 32 N CA -0.298 52.793 53.050 0.069 0.000 0.961 32 N CB 0.795 39.353 38.487 0.118 0.000 1.067 32 N HN 0.822 nan 8.380 nan 0.000 0.468 33 R N 1.281 121.841 120.500 0.100 0.000 2.604 33 R HA 0.411 4.751 4.340 0.000 0.000 0.287 33 R C -0.609 175.766 176.300 0.124 0.000 0.970 33 R CA -0.941 55.214 56.100 0.093 0.000 0.946 33 R CB 0.548 30.895 30.300 0.079 0.000 1.127 33 R HN 0.444 nan 8.270 nan 0.000 0.473 34 V N 1.121 121.099 119.914 0.106 0.000 2.585 34 V HA 0.128 4.248 4.120 0.000 0.000 0.296 34 V C 0.606 176.750 176.094 0.083 0.000 1.035 34 V CA 0.218 62.581 62.300 0.106 0.000 1.084 34 V CB 0.576 32.451 31.823 0.088 0.000 0.953 34 V HN 0.875 nan 8.190 nan 0.000 0.483 35 T N 4.140 118.729 114.554 0.057 0.000 2.939 35 T HA 0.108 4.458 4.350 0.000 0.000 0.254 35 T C 0.573 175.209 174.700 -0.107 0.000 1.041 35 T CA 1.291 63.347 62.100 -0.072 0.000 1.142 35 T CB -0.228 68.523 68.868 -0.195 0.000 0.874 35 T HN 1.045 nan 8.240 nan 0.000 0.452 36 Q N -0.390 119.400 119.800 -0.016 0.000 2.426 36 Q HA 0.563 4.903 4.340 0.000 0.000 0.278 36 Q C -2.254 173.762 176.000 0.026 0.000 1.007 36 Q CA -0.846 54.962 55.803 0.009 0.000 0.850 36 Q CB 1.769 30.523 28.738 0.026 0.000 1.427 36 Q HN -0.015 nan 8.270 nan 0.000 0.391 37 V N 3.129 123.052 119.914 0.016 0.000 2.275 37 V HA 0.282 4.402 4.120 0.000 0.000 0.272 37 V C -0.439 175.630 176.094 -0.042 0.000 1.028 37 V CA -0.536 61.764 62.300 0.000 0.000 0.810 37 V CB 0.806 32.640 31.823 0.018 0.000 1.043 37 V HN 0.724 nan 8.190 nan 0.000 0.453 38 K N 2.138 122.476 120.400 -0.102 0.000 2.174 38 K HA 0.691 5.011 4.320 0.000 0.000 0.275 38 K C -0.741 175.724 176.600 -0.226 0.000 1.015 38 K CA -0.654 55.524 56.287 -0.181 0.000 0.933 38 K CB 2.095 34.424 32.500 -0.284 0.000 1.025 38 K HN 0.460 nan 8.250 nan 0.000 0.463 39 D N 1.327 121.626 120.400 -0.169 0.000 2.650 39 D HA 0.197 4.837 4.640 0.000 0.000 0.255 39 D C 0.623 176.851 176.300 -0.120 0.000 1.135 39 D CA -0.808 53.116 54.000 -0.127 0.000 1.099 39 D CB 0.912 41.674 40.800 -0.062 0.000 1.273 39 D HN 0.419 nan 8.370 nan 0.000 0.628 40 L N 0.693 121.882 121.223 -0.056 0.000 2.450 40 L HA 0.099 4.439 4.340 0.000 0.000 0.224 40 L C 1.941 178.800 176.870 -0.018 0.000 1.149 40 L CA 1.295 56.124 54.840 -0.018 0.000 0.816 40 L CB -1.260 40.802 42.059 0.005 0.000 0.932 40 L HN 0.439 nan 8.230 nan 0.000 0.449 41 A N -0.466 122.336 122.820 -0.031 0.000 1.835 41 A HA -0.038 4.282 4.320 0.000 0.000 0.213 41 A C 1.046 178.616 177.584 -0.023 0.000 1.210 41 A CA 0.800 52.824 52.037 -0.021 0.000 0.605 41 A CB -0.454 18.534 19.000 -0.020 0.000 0.860 41 A HN 0.427 nan 8.150 nan 0.000 0.447 42 N N 0.625 119.300 118.700 -0.041 0.000 2.500 42 N HA 0.396 5.136 4.740 0.000 0.000 0.236 42 N C -0.214 175.266 175.510 -0.051 0.000 1.022 42 N CA 0.211 53.239 53.050 -0.037 0.000 0.935 42 N CB 0.976 39.441 38.487 -0.037 0.000 1.147 42 N HN 0.440 nan 8.380 nan 0.000 0.512 43 D N 1.577 121.972 120.400 -0.009 0.000 5.022 43 D HA -0.142 4.498 4.640 0.000 0.000 0.132 43 D C -0.005 176.327 176.300 0.054 0.000 0.640 43 D CA 1.595 55.619 54.000 0.039 0.000 1.005 43 D CB -1.111 39.720 40.800 0.052 0.000 0.687 43 D HN 0.601 nan 8.370 nan 0.000 0.591 44 G N 0.557 109.405 108.800 0.081 0.000 4.571 44 G HA2 0.422 4.382 3.960 0.000 0.000 0.226 44 G HA3 0.422 4.382 3.960 0.000 0.000 0.226 44 G C -0.968 174.042 174.900 0.184 0.000 1.529 44 G CA 0.503 45.660 45.100 0.094 0.000 1.161 44 G HN 0.873 nan 8.290 nan 0.000 0.572 45 Y N -1.445 118.861 120.300 0.011 0.000 2.581 45 Y HA 0.786 5.336 4.550 0.000 0.000 0.337 45 Y C -0.556 175.355 175.900 0.018 0.000 1.108 45 Y CA -1.893 56.215 58.100 0.014 0.000 1.033 45 Y CB 1.012 39.480 38.460 0.014 0.000 1.318 45 Y HN 0.050 nan 8.280 nan 0.000 0.459 46 R N 2.200 122.746 120.500 0.076 0.000 2.308 46 R HA 0.841 5.181 4.340 0.000 0.000 0.305 46 R C -0.692 175.663 176.300 0.092 0.000 1.053 46 R CA -0.020 56.080 56.100 0.000 0.000 0.957 46 R CB 1.173 31.494 30.300 0.035 0.000 1.022 46 R HN 1.017 nan 8.270 nan 0.000 0.461 47 A N 2.862 125.685 122.820 0.005 0.000 2.410 47 A HA 0.495 4.815 4.320 0.000 0.000 0.300 47 A C -1.715 175.911 177.584 0.069 0.000 1.077 47 A CA -0.748 51.358 52.037 0.115 0.000 0.610 47 A CB 1.260 20.442 19.000 0.303 0.000 1.371 47 A HN 0.693 nan 8.150 nan 0.000 0.510 48 I N 0.765 121.420 120.570 0.141 0.000 2.586 48 I HA 0.343 4.513 4.170 0.000 0.000 0.281 48 I C -0.405 175.827 176.117 0.192 0.000 1.145 48 I CA -0.097 61.282 61.300 0.132 0.000 1.073 48 I CB 1.181 39.252 38.000 0.118 0.000 1.238 48 I HN 0.977 nan 8.210 nan 0.000 0.461 49 Q N 6.239 126.128 119.800 0.149 0.000 2.392 49 Q HA 0.480 4.820 4.340 0.000 0.000 0.262 49 Q C -1.312 174.812 176.000 0.207 0.000 1.003 49 Q CA -0.142 55.760 55.803 0.165 0.000 0.888 49 Q CB 1.369 30.184 28.738 0.128 0.000 1.260 49 Q HN 0.590 nan 8.270 nan 0.000 0.435 50 V N -0.031 120.052 119.914 0.281 0.000 2.971 50 V HA 0.666 4.786 4.120 0.000 0.000 0.309 50 V C -0.671 175.672 176.094 0.416 0.000 1.130 50 V CA -0.863 61.634 62.300 0.329 0.000 0.964 50 V CB 2.037 34.108 31.823 0.414 0.000 1.029 50 V HN 0.795 nan 8.190 nan 0.000 0.427 51 T N 2.495 117.255 114.554 0.343 0.000 2.863 51 T HA 0.671 5.021 4.350 0.000 0.000 0.285 51 T C 0.383 175.230 174.700 0.245 0.000 1.009 51 T CA 0.151 62.485 62.100 0.391 0.000 0.989 51 T CB 2.121 71.203 68.868 0.356 0.000 1.004 51 T HN 0.962 nan 8.240 nan 0.000 0.455 52 T N 1.222 115.903 114.554 0.212 0.000 3.393 52 T HA 0.331 4.681 4.350 0.000 0.000 0.231 52 T C 1.420 176.152 174.700 0.052 0.000 0.983 52 T CA 0.335 62.474 62.100 0.065 0.000 1.272 52 T CB -0.553 68.267 68.868 -0.079 0.000 1.214 52 T HN 0.668 nan 8.240 nan 0.000 0.368 53 G N 1.208 110.045 108.800 0.063 0.000 2.447 53 G HA2 0.500 4.460 3.960 0.000 0.000 0.269 53 G HA3 0.500 4.460 3.960 0.000 0.000 0.269 53 G C -0.460 174.467 174.900 0.046 0.000 1.455 53 G CA 0.117 45.246 45.100 0.049 0.000 1.061 53 G HN 0.691 nan 8.290 nan 0.000 0.545 54 A N -0.772 122.069 122.820 0.035 0.000 2.330 54 A HA 0.699 5.019 4.320 0.000 0.000 0.313 54 A C -0.201 177.395 177.584 0.019 0.000 1.124 54 A CA -0.586 51.458 52.037 0.012 0.000 0.774 54 A CB 1.560 20.561 19.000 0.001 0.000 1.198 54 A HN 0.389 nan 8.150 nan 0.000 0.465 55 K N 1.822 122.222 120.400 -0.001 0.000 2.259 55 K HA 0.338 4.658 4.320 0.000 0.000 0.252 55 K C -0.747 175.848 176.600 -0.009 0.000 0.936 55 K CA -0.588 55.705 56.287 0.010 0.000 0.810 55 K CB 1.570 34.082 32.500 0.019 0.000 1.143 55 K HN 0.806 nan 8.250 nan 0.000 0.427 56 K N 1.506 121.909 120.400 0.005 0.000 2.379 56 K HA 0.123 4.443 4.320 0.000 0.000 0.284 56 K C 0.752 177.351 176.600 -0.002 0.000 1.044 56 K CA -0.088 56.199 56.287 0.001 0.000 0.974 56 K CB 0.671 33.176 32.500 0.009 0.000 0.962 56 K HN 0.562 nan 8.250 nan 0.000 0.474 57 A N 3.512 126.326 122.820 -0.009 0.000 2.248 57 A HA -0.102 4.218 4.320 0.000 0.000 0.210 57 A C 0.588 178.176 177.584 0.006 0.000 1.174 57 A CA 0.714 52.747 52.037 -0.006 0.000 0.750 57 A CB -0.375 18.618 19.000 -0.012 0.000 0.780 57 A HN 0.718 nan 8.150 nan 0.000 0.478 58 N N -0.965 117.740 118.700 0.007 0.000 2.236 58 N HA 0.091 4.831 4.740 0.000 0.000 0.196 58 N C 1.136 176.655 175.510 0.015 0.000 1.114 58 N CA 0.110 53.166 53.050 0.011 0.000 0.859 58 N CB 0.345 38.837 38.487 0.008 0.000 0.982 58 N HN 0.332 nan 8.380 nan 0.000 0.493 59 R N -0.216 120.295 120.500 0.019 0.000 2.576 59 R HA 0.192 4.532 4.340 0.000 0.000 0.237 59 R C -0.125 176.195 176.300 0.033 0.000 0.917 59 R CA -0.061 56.053 56.100 0.023 0.000 1.002 59 R CB 0.374 30.688 30.300 0.023 0.000 1.428 59 R HN -0.013 nan 8.270 nan 0.000 0.603 60 V N 4.574 124.512 119.914 0.039 0.000 2.450 60 V HA 0.013 4.133 4.120 0.000 0.000 0.281 60 V C 0.261 176.397 176.094 0.070 0.000 1.019 60 V CA 0.291 62.630 62.300 0.066 0.000 1.062 60 V CB 0.518 32.383 31.823 0.069 0.000 0.979 60 V HN 0.442 nan 8.190 nan 0.000 0.477 61 T N 3.728 118.324 114.554 0.069 0.000 2.930 61 T HA 0.180 4.530 4.350 0.000 0.000 0.306 61 T C 1.080 175.819 174.700 0.065 0.000 1.045 61 T CA -0.392 61.739 62.100 0.052 0.000 1.134 61 T CB 0.854 69.742 68.868 0.033 0.000 0.961 61 T HN 0.676 nan 8.240 nan 0.000 0.545 62 K N 2.519 122.948 120.400 0.047 0.000 2.107 62 K HA -0.081 4.239 4.320 0.000 0.000 0.211 62 K C -0.761 175.868 176.600 0.048 0.000 1.049 62 K CA 1.800 58.117 56.287 0.049 0.000 0.927 62 K CB -1.348 31.170 32.500 0.030 0.000 0.714 62 K HN 0.549 nan 8.250 nan 0.000 0.452 63 P HA -0.111 nan 4.420 nan 0.000 0.217 63 P C 0.709 178.012 177.300 0.005 0.000 1.151 63 P CA 1.131 64.229 63.100 -0.003 0.000 0.828 63 P CB 0.152 31.836 31.700 -0.026 0.000 0.788 64 E N -0.283 119.947 120.200 0.051 0.000 2.017 64 E HA -0.153 4.197 4.350 0.000 0.000 0.193 64 E C 2.130 178.888 176.600 0.263 0.000 0.997 64 E CA 1.251 57.726 56.400 0.125 0.000 0.804 64 E CB -0.586 29.216 29.700 0.171 0.000 0.757 64 E HN 0.079 nan 8.360 nan 0.000 0.448 65 A N 0.976 123.965 122.820 0.283 0.000 1.908 65 A HA -0.157 4.163 4.320 0.000 0.000 0.218 65 A C 2.386 180.178 177.584 0.347 0.000 1.181 65 A CA 1.897 54.160 52.037 0.376 0.000 0.627 65 A CB -1.128 17.985 19.000 0.187 0.000 0.818 65 A HN 0.393 nan 8.150 nan 0.000 0.445 66 G N -1.898 106.999 108.800 0.162 0.000 2.443 66 G HA2 -0.251 3.709 3.960 0.000 0.000 0.219 66 G HA3 -0.251 3.709 3.960 0.000 0.000 0.219 66 G C 1.421 176.352 174.900 0.052 0.000 1.131 66 G CA 1.171 46.330 45.100 0.098 0.000 0.775 66 G HN 0.680 nan 8.290 nan 0.000 0.547 67 H N 0.451 119.387 119.070 -0.223 0.000 2.518 67 H HA -0.008 4.548 4.556 0.000 0.000 0.292 67 H C 0.332 175.302 175.328 -0.597 0.000 1.068 67 H CA -0.260 55.510 56.048 -0.463 0.000 1.275 67 H CB -0.357 29.009 29.762 -0.661 0.000 1.375 67 H HN 0.378 nan 8.280 nan 0.000 0.563 68 F N -1.071 118.892 119.950 0.022 0.000 2.883 68 F HA 0.470 4.997 4.527 0.000 0.000 0.312 68 F C 1.165 176.964 175.800 -0.001 0.000 1.246 68 F CA 0.239 58.219 58.000 -0.033 0.000 1.238 68 F CB 0.248 39.236 39.000 -0.020 0.000 1.195 68 F HN 0.187 nan 8.300 nan 0.000 0.526 69 A N 0.114 122.983 122.820 0.083 0.000 1.995 69 A HA 0.138 4.458 4.320 0.000 0.000 0.200 69 A C 2.086 179.693 177.584 0.039 0.000 1.566 69 A CA 0.046 52.123 52.037 0.068 0.000 0.895 69 A CB 0.088 19.121 19.000 0.055 0.000 1.046 69 A HN 0.252 nan 8.150 nan 0.000 0.523 70 K N 0.254 120.667 120.400 0.021 0.000 2.057 70 K HA 0.089 4.409 4.320 0.000 0.000 0.207 70 K C 0.942 177.546 176.600 0.008 0.000 1.049 70 K CA 1.055 57.350 56.287 0.012 0.000 0.931 70 K CB -0.181 32.326 32.500 0.013 0.000 0.714 70 K HN 0.489 nan 8.250 nan 0.000 0.440 71 A N 0.595 123.413 122.820 -0.003 0.000 2.281 71 A HA 0.553 4.873 4.320 0.000 0.000 0.329 71 A C 0.074 177.694 177.584 0.061 0.000 1.122 71 A CA -0.411 51.635 52.037 0.016 0.000 0.850 71 A CB 0.784 19.778 19.000 -0.011 0.000 1.207 71 A HN 0.241 nan 8.150 nan 0.000 0.495 72 G N -0.322 108.514 108.800 0.059 0.000 2.321 72 G HA2 0.403 4.363 3.960 0.000 0.000 0.237 72 G HA3 0.403 4.363 3.960 0.000 0.000 0.237 72 G C 0.274 175.242 174.900 0.114 0.000 1.282 72 G CA 0.397 45.536 45.100 0.065 0.000 0.886 72 G HN 1.309 nan 8.290 nan 0.000 0.528 73 V N 1.741 121.714 119.914 0.098 0.000 3.133 73 V HA 0.574 4.694 4.120 0.000 0.000 0.305 73 V C 0.769 176.810 176.094 -0.088 0.000 1.084 73 V CA 0.473 62.821 62.300 0.080 0.000 1.089 73 V CB 1.529 33.377 31.823 0.043 0.000 1.073 73 V HN 1.031 nan 8.190 nan 0.000 0.477 74 E N 2.787 122.764 120.200 -0.371 0.000 2.514 74 E HA 0.314 4.664 4.350 0.000 0.000 0.082 74 E C 0.152 176.476 176.600 -0.459 0.000 0.751 74 E CA 0.677 56.893 56.400 -0.307 0.000 1.504 74 E CB -0.295 29.334 29.700 -0.119 0.000 1.043 74 E HN 1.634 nan 8.360 nan 0.000 0.395 75 A N 0.156 122.418 122.820 -0.931 0.000 5.236 75 A HA 0.002 4.322 4.320 0.000 0.000 0.326 75 A C 1.134 178.554 177.584 -0.273 0.000 1.825 75 A CA 1.629 53.275 52.037 -0.651 0.000 0.710 75 A CB -2.060 16.775 19.000 -0.276 0.000 1.383 75 A HN 1.669 nan 8.150 nan 0.000 0.386 76 G N -3.117 105.651 108.800 -0.054 0.000 2.788 76 G HA2 0.228 4.188 3.960 0.000 0.000 0.686 76 G HA3 0.228 4.188 3.960 0.000 0.000 0.686 76 G C 0.084 175.108 174.900 0.206 0.000 1.147 76 G CA 0.823 45.991 45.100 0.114 0.000 0.755 76 G HN 1.491 nan 8.290 nan 0.000 0.634 77 R N 0.631 121.293 120.500 0.270 0.000 2.153 77 R HA 0.034 4.374 4.340 0.000 0.000 0.252 77 R C 1.855 178.362 176.300 0.344 0.000 1.158 77 R CA 2.600 58.895 56.100 0.325 0.000 0.975 77 R CB -0.142 30.393 30.300 0.391 0.000 0.871 77 R HN 1.652 nan 8.270 nan 0.000 0.450 78 G N -1.578 107.450 108.800 0.380 0.000 2.510 78 G HA2 0.410 4.370 3.960 0.000 0.000 0.277 78 G HA3 0.410 4.370 3.960 0.000 0.000 0.277 78 G C -1.918 172.729 174.900 -0.422 0.000 1.223 78 G CA -0.853 44.094 45.100 -0.255 0.000 0.887 78 G HN -0.026 nan 8.290 nan 0.000 0.485 79 L N 0.270 120.887 121.223 -1.010 0.000 2.441 79 L HA 0.570 4.910 4.340 0.000 0.000 0.270 79 L C -0.929 175.570 176.870 -0.618 0.000 0.973 79 L CA -0.548 54.042 54.840 -0.417 0.000 0.842 79 L CB 0.840 42.807 42.059 -0.154 0.000 1.239 79 L HN 0.640 nan 8.230 nan 0.000 0.406 80 W N 1.167 122.477 121.300 0.015 0.000 3.207 80 W HA 0.629 5.289 4.660 0.000 0.000 0.340 80 W C -0.134 176.296 176.519 -0.148 0.000 1.336 80 W CA -0.474 56.815 57.345 -0.094 0.000 1.097 80 W CB 2.057 31.424 29.460 -0.155 0.000 1.671 80 W HN 0.454 nan 8.180 nan 0.000 0.636 81 E N 0.453 120.586 120.200 -0.112 0.000 2.321 81 E HA 0.315 4.665 4.350 0.000 0.000 0.281 81 E C -2.157 174.176 176.600 -0.445 0.000 0.910 81 E CA -0.410 55.896 56.400 -0.156 0.000 0.770 81 E CB 2.057 31.741 29.700 -0.025 0.000 1.225 81 E HN 0.149 nan 8.360 nan 0.000 0.417 82 F N 2.688 122.724 119.950 0.144 0.000 2.536 82 F HA 0.445 4.972 4.527 0.000 0.000 0.322 82 F C 0.518 176.385 175.800 0.111 0.000 1.144 82 F CA -0.941 57.125 58.000 0.110 0.000 0.924 82 F CB 1.226 40.276 39.000 0.082 0.000 1.181 82 F HN 0.101 nan 8.300 nan 0.000 0.438 83 R N 3.057 123.716 120.500 0.265 0.000 2.582 83 R HA 0.659 4.999 4.340 0.000 0.000 0.271 83 R C -0.749 175.654 176.300 0.173 0.000 1.078 83 R CA -0.593 55.636 56.100 0.215 0.000 1.127 83 R CB 0.923 31.321 30.300 0.164 0.000 1.038 83 R HN 0.699 nan 8.270 nan 0.000 0.500 84 L N -2.116 119.185 121.223 0.130 0.000 2.371 84 L HA 0.821 5.161 4.340 0.000 0.000 0.262 84 L C -0.608 176.297 176.870 0.058 0.000 1.006 84 L CA -0.979 53.906 54.840 0.076 0.000 0.818 84 L CB 2.183 44.270 42.059 0.047 0.000 1.354 84 L HN 0.554 nan 8.230 nan 0.000 0.415 85 A N 1.093 123.933 122.820 0.034 0.000 2.664 85 A HA 0.668 4.988 4.320 0.000 0.000 0.338 85 A C 0.144 177.734 177.584 0.009 0.000 1.280 85 A CA -0.175 51.879 52.037 0.027 0.000 0.809 85 A CB -0.389 18.628 19.000 0.029 0.000 1.114 85 A HN 0.950 nan 8.150 nan 0.000 0.479 86 E N 0.183 120.386 120.200 0.004 0.000 3.413 86 E HA -0.191 4.159 4.350 0.000 0.000 0.300 86 E C 0.546 177.132 176.600 -0.023 0.000 0.891 86 E CA 0.877 57.272 56.400 -0.008 0.000 1.050 86 E CB -1.437 28.261 29.700 -0.004 0.000 1.534 86 E HN 1.008 nan 8.360 nan 0.000 0.436 87 G N 1.298 110.080 108.800 -0.029 0.000 2.866 87 G HA2 0.424 4.384 3.960 0.000 0.000 0.318 87 G HA3 0.424 4.384 3.960 0.000 0.000 0.318 87 G C -0.313 174.544 174.900 -0.072 0.000 1.336 87 G CA -0.501 44.568 45.100 -0.052 0.000 1.067 87 G HN 0.010 nan 8.290 nan 0.000 0.515 88 E N 1.127 121.268 120.200 -0.099 0.000 2.371 88 E HA 0.470 4.820 4.350 0.000 0.000 0.257 88 E C -0.353 176.122 176.600 -0.208 0.000 1.134 88 E CA -0.059 56.263 56.400 -0.130 0.000 0.919 88 E CB 1.386 31.006 29.700 -0.134 0.000 1.025 88 E HN 0.496 nan 8.360 nan 0.000 0.438 89 E N 0.420 120.488 120.200 -0.220 0.000 2.363 89 E HA 0.193 4.543 4.350 0.000 0.000 0.281 89 E C -1.380 175.101 176.600 -0.199 0.000 0.953 89 E CA -0.598 55.631 56.400 -0.285 0.000 0.778 89 E CB 1.047 30.664 29.700 -0.138 0.000 1.220 89 E HN 0.204 nan 8.360 nan 0.000 0.431 90 F N 1.125 121.073 119.950 -0.004 0.000 2.578 90 F HA -0.009 4.518 4.527 0.000 0.000 0.376 90 F C 2.011 177.811 175.800 0.001 0.000 1.085 90 F CA 0.287 58.285 58.000 -0.003 0.000 1.260 90 F CB 0.452 39.451 39.000 -0.003 0.000 1.095 90 F HN 0.434 nan 8.300 nan 0.000 0.573 91 T N 2.399 117.069 114.554 0.194 0.000 3.155 91 T HA 0.010 4.360 4.350 0.000 0.000 0.264 91 T C 0.387 175.139 174.700 0.087 0.000 1.160 91 T CA 0.294 62.454 62.100 0.100 0.000 1.075 91 T CB -0.513 68.394 68.868 0.064 0.000 0.921 91 T HN 0.314 nan 8.240 nan 0.000 0.533 92 V N 0.170 120.155 119.914 0.119 0.000 2.975 92 V HA 0.736 4.856 4.120 0.000 0.000 0.318 92 V C 0.854 177.006 176.094 0.097 0.000 1.077 92 V CA -0.696 61.651 62.300 0.079 0.000 1.000 92 V CB 1.420 33.266 31.823 0.039 0.000 1.066 92 V HN 0.291 nan 8.190 nan 0.000 0.452 93 G N 2.732 111.577 108.800 0.075 0.000 2.230 93 G HA2 -0.045 3.915 3.960 0.000 0.000 0.282 93 G HA3 -0.045 3.915 3.960 0.000 0.000 0.282 93 G C 0.340 175.291 174.900 0.085 0.000 0.999 93 G CA 0.547 45.694 45.100 0.078 0.000 1.326 93 G HN 0.889 nan 8.290 nan 0.000 0.397 94 Q N 2.222 122.083 119.800 0.102 0.000 2.212 94 Q HA 0.151 4.491 4.340 0.000 0.000 0.213 94 Q C 0.739 176.776 176.000 0.062 0.000 0.874 94 Q CA -0.339 55.533 55.803 0.115 0.000 0.965 94 Q CB -0.050 28.774 28.738 0.143 0.000 1.074 94 Q HN 0.515 nan 8.270 nan 0.000 0.473 95 S N 1.090 116.819 115.700 0.049 0.000 4.647 95 S HA -0.175 4.295 4.470 0.000 0.000 0.513 95 S C -0.134 174.467 174.600 0.002 0.000 0.750 95 S CA 0.632 58.847 58.200 0.026 0.000 1.213 95 S CB -0.609 62.605 63.200 0.023 0.000 2.150 95 S HN 0.412 nan 8.310 nan 0.000 0.337 96 I N 2.630 123.188 120.570 -0.020 0.000 2.362 96 I HA 0.339 4.509 4.170 0.000 0.000 0.289 96 I C 0.532 176.606 176.117 -0.072 0.000 0.994 96 I CA -0.536 60.727 61.300 -0.062 0.000 1.158 96 I CB 1.736 39.672 38.000 -0.105 0.000 1.315 96 I HN 0.324 nan 8.210 nan 0.000 0.451 97 S N 3.265 118.923 115.700 -0.070 0.000 2.632 97 S HA 0.073 4.543 4.470 0.000 0.000 0.267 97 S C 1.380 175.920 174.600 -0.100 0.000 1.276 97 S CA -0.692 57.472 58.200 -0.061 0.000 0.998 97 S CB 1.873 65.050 63.200 -0.038 0.000 0.953 97 S HN 0.672 nan 8.310 nan 0.000 0.547 98 V N 0.868 120.750 119.914 -0.054 0.000 3.026 98 V HA -0.177 3.943 4.120 0.000 0.000 0.265 98 V C 1.796 177.849 176.094 -0.069 0.000 1.121 98 V CA 2.036 64.317 62.300 -0.031 0.000 1.142 98 V CB -1.498 30.403 31.823 0.130 0.000 0.730 98 V HN 0.983 nan 8.190 nan 0.000 0.503 99 E N 0.460 120.620 120.200 -0.067 0.000 2.279 99 E HA -0.313 4.037 4.350 0.000 0.000 0.205 99 E C 2.112 178.631 176.600 -0.134 0.000 1.028 99 E CA 1.872 58.235 56.400 -0.063 0.000 0.830 99 E CB -0.747 28.918 29.700 -0.059 0.000 0.736 99 E HN 0.551 nan 8.360 nan 0.000 0.478 100 L N 0.642 121.689 121.223 -0.295 0.000 2.197 100 L HA -0.148 4.192 4.340 0.000 0.000 0.215 100 L C 0.932 177.548 176.870 -0.423 0.000 1.095 100 L CA 1.691 56.267 54.840 -0.440 0.000 0.764 100 L CB -0.670 40.971 42.059 -0.697 0.000 0.897 100 L HN 0.207 nan 8.230 nan 0.000 0.436 101 F N -0.319 119.598 119.950 -0.055 0.000 2.954 101 F HA 0.238 4.765 4.527 0.000 0.000 0.300 101 F C 1.624 177.403 175.800 -0.035 0.000 1.206 101 F CA -0.220 57.752 58.000 -0.046 0.000 1.345 101 F CB -0.542 38.430 39.000 -0.047 0.000 1.206 101 F HN 0.064 nan 8.300 nan 0.000 0.537 102 A N 0.669 123.531 122.820 0.069 0.000 2.279 102 A HA -0.159 4.161 4.320 0.000 0.000 0.190 102 A C 1.936 179.552 177.584 0.054 0.000 1.210 102 A CA 1.556 53.619 52.037 0.044 0.000 0.768 102 A CB -0.563 18.440 19.000 0.005 0.000 0.887 102 A HN 0.335 nan 8.150 nan 0.000 0.530 103 D N -0.319 120.101 120.400 0.034 0.000 2.378 103 D HA 0.054 4.694 4.640 0.000 0.000 0.227 103 D C 0.117 176.442 176.300 0.042 0.000 1.012 103 D CA 0.233 54.251 54.000 0.029 0.000 0.905 103 D CB -0.327 40.483 40.800 0.016 0.000 0.895 103 D HN 0.047 nan 8.370 nan 0.000 0.532 104 V N 2.097 122.056 119.914 0.074 0.000 2.415 104 V HA -0.013 4.107 4.120 0.000 0.000 0.267 104 V C 1.318 177.450 176.094 0.062 0.000 1.042 104 V CA 0.364 62.720 62.300 0.093 0.000 1.000 104 V CB 0.747 32.683 31.823 0.190 0.000 1.015 104 V HN 0.000 nan 8.190 nan 0.000 0.478 105 K N 3.552 123.967 120.400 0.024 0.000 2.373 105 K HA 0.201 4.521 4.320 0.000 0.000 0.202 105 K C 0.568 177.153 176.600 -0.025 0.000 1.025 105 K CA -0.286 55.996 56.287 -0.007 0.000 1.115 105 K CB 0.812 33.309 32.500 -0.005 0.000 0.858 105 K HN 0.426 nan 8.250 nan 0.000 0.525 106 K N 0.764 121.155 120.400 -0.015 0.000 2.558 106 K HA 0.202 4.522 4.320 0.000 0.000 0.191 106 K C 0.020 176.585 176.600 -0.058 0.000 1.085 106 K CA -0.052 56.222 56.287 -0.022 0.000 1.163 106 K CB 0.061 32.563 32.500 0.004 0.000 1.559 106 K HN -0.177 nan 8.250 nan 0.000 0.466 107 V N 1.929 121.814 119.914 -0.049 0.000 3.264 107 V HA -0.166 3.954 4.120 0.000 0.000 0.470 107 V C -0.270 175.786 176.094 -0.063 0.000 0.682 107 V CA 0.272 62.514 62.300 -0.097 0.000 2.011 107 V CB -0.400 31.277 31.823 -0.243 0.000 2.470 107 V HN 0.586 nan 8.190 nan 0.000 0.498 108 D N 2.535 122.919 120.400 -0.027 0.000 2.154 108 D HA 0.193 4.833 4.640 0.000 0.000 0.211 108 D C 0.964 177.253 176.300 -0.019 0.000 0.977 108 D CA 1.829 55.824 54.000 -0.009 0.000 0.869 108 D CB 0.205 41.019 40.800 0.024 0.000 1.022 108 D HN 1.026 nan 8.370 nan 0.000 0.461 109 V N 1.444 121.351 119.914 -0.011 0.000 4.700 109 V HA -0.168 3.952 4.120 0.000 0.000 0.388 109 V C -0.572 175.519 176.094 -0.005 0.000 0.654 109 V CA 0.146 62.434 62.300 -0.020 0.000 1.587 109 V CB -2.121 29.669 31.823 -0.055 0.000 1.932 109 V HN 0.153 nan 8.190 nan 0.000 0.480 110 T N 3.050 117.614 114.554 0.017 0.000 2.743 110 T HA 0.648 4.998 4.350 0.000 0.000 0.293 110 T C 0.675 175.382 174.700 0.010 0.000 0.945 110 T CA 0.291 62.400 62.100 0.015 0.000 1.030 110 T CB 1.762 70.648 68.868 0.030 0.000 0.912 110 T HN 1.120 nan 8.240 nan 0.000 0.483 111 G N 1.746 110.546 108.800 0.001 0.000 2.644 111 G HA2 0.514 4.474 3.960 0.000 0.000 0.307 111 G HA3 0.514 4.474 3.960 0.000 0.000 0.307 111 G C 0.618 175.520 174.900 0.004 0.000 1.250 111 G CA -0.598 44.502 45.100 0.000 0.000 0.996 111 G HN 0.553 nan 8.290 nan 0.000 0.489 112 T N -0.458 114.101 114.554 0.008 0.000 2.634 112 T HA 0.322 4.672 4.350 0.000 0.000 0.243 112 T C 0.863 175.555 174.700 -0.013 0.000 1.121 112 T CA 1.722 63.825 62.100 0.005 0.000 1.315 112 T CB -0.366 68.511 68.868 0.016 0.000 0.944 112 T HN 1.415 nan 8.240 nan 0.000 0.402 113 S N -0.368 115.321 115.700 -0.018 0.000 2.758 113 S HA 0.158 4.628 4.470 0.000 0.000 0.278 113 S C -1.687 172.891 174.600 -0.037 0.000 0.905 113 S CA -0.805 57.375 58.200 -0.033 0.000 0.960 113 S CB -0.142 63.029 63.200 -0.047 0.000 1.211 113 S HN 0.644 nan 8.310 nan 0.000 0.462 114 K N 1.107 121.480 120.400 -0.045 0.000 2.552 114 K HA 0.264 4.584 4.320 0.000 0.000 0.276 114 K C 0.776 177.341 176.600 -0.058 0.000 0.960 114 K CA 0.493 56.751 56.287 -0.049 0.000 0.961 114 K CB -0.431 32.033 32.500 -0.059 0.000 0.902 114 K HN 0.970 nan 8.250 nan 0.000 0.515 115 G N 1.612 110.382 108.800 -0.051 0.000 4.804 115 G HA2 0.047 4.007 3.960 0.000 0.000 0.310 115 G HA3 0.047 4.007 3.960 0.000 0.000 0.310 115 G C 0.480 175.337 174.900 -0.071 0.000 1.389 115 G CA -0.640 44.427 45.100 -0.055 0.000 1.106 115 G HN 0.445 nan 8.290 nan 0.000 0.595 116 K N 0.936 121.260 120.400 -0.127 0.000 2.009 116 K HA 0.040 4.360 4.320 0.000 0.000 0.210 116 K C 1.706 178.129 176.600 -0.294 0.000 1.049 116 K CA 1.181 57.352 56.287 -0.194 0.000 0.929 116 K CB -0.568 31.756 32.500 -0.292 0.000 0.714 116 K HN 0.832 nan 8.250 nan 0.000 0.440 117 G N 0.197 108.781 108.800 -0.360 0.000 2.615 117 G HA2 -0.291 3.669 3.960 0.000 0.000 0.218 117 G HA3 -0.291 3.669 3.960 0.000 0.000 0.218 117 G C 0.695 175.230 174.900 -0.607 0.000 1.339 117 G CA 0.668 45.592 45.100 -0.292 0.000 0.884 117 G HN 0.293 nan 8.290 nan 0.000 0.559 118 F N -2.213 117.722 119.950 -0.025 0.000 1.871 118 F HA -0.054 4.473 4.527 0.000 0.000 0.229 118 F C 2.288 178.073 175.800 -0.025 0.000 1.165 118 F CA 4.034 62.022 58.000 -0.020 0.000 1.971 118 F CB -1.326 37.664 39.000 -0.017 0.000 0.617 118 F HN 2.768 nan 8.300 nan 0.000 0.279 119 A N 0.070 122.571 122.820 -0.531 0.000 3.907 119 A HA 0.398 4.718 4.320 0.000 0.000 0.247 119 A C 2.007 179.692 177.584 0.168 0.000 2.138 119 A CA 1.524 53.406 52.037 -0.258 0.000 0.895 119 A CB -2.161 16.778 19.000 -0.103 0.000 1.010 119 A HN 3.280 nan 8.150 nan 0.000 0.413 120 G N -1.758 107.171 108.800 0.216 0.000 2.785 120 G HA2 0.339 4.299 3.960 0.000 0.000 0.685 120 G HA3 0.339 4.299 3.960 0.000 0.000 0.685 120 G C 0.218 175.180 174.900 0.104 0.000 1.480 120 G CA 0.537 45.752 45.100 0.192 0.000 0.915 120 G HN 2.310 nan 8.290 nan 0.000 0.576 121 T N -0.255 114.359 114.554 0.101 0.000 2.773 121 T HA 0.511 4.861 4.350 0.000 0.000 0.337 121 T C 1.961 176.701 174.700 0.066 0.000 1.086 121 T CA 1.215 63.349 62.100 0.056 0.000 0.998 121 T CB 0.737 69.667 68.868 0.104 0.000 1.281 121 T HN 2.098 nan 8.240 nan 0.000 0.525 122 V N -0.637 119.332 119.914 0.092 0.000 0.489 122 V HA -0.328 3.792 4.120 0.000 0.000 0.092 122 V C 1.956 178.083 176.094 0.056 0.000 2.367 122 V CA 2.435 64.808 62.300 0.121 0.000 3.630 122 V CB -1.320 30.576 31.823 0.122 0.000 0.914 122 V HN 0.984 nan 8.190 nan 0.000 0.957 123 K N -0.550 119.863 120.400 0.022 0.000 2.284 123 K HA 0.038 4.358 4.320 0.000 0.000 0.198 123 K C 2.059 178.573 176.600 -0.142 0.000 1.048 123 K CA 1.052 57.324 56.287 -0.025 0.000 0.987 123 K CB 0.220 32.734 32.500 0.023 0.000 0.800 123 K HN 0.588 nan 8.250 nan 0.000 0.486 124 R N -0.709 119.663 120.500 -0.213 0.000 2.043 124 R HA -0.035 4.305 4.340 0.000 0.000 0.221 124 R C 1.048 177.008 176.300 -0.567 0.000 1.196 124 R CA 1.358 57.163 56.100 -0.493 0.000 0.949 124 R CB -0.190 29.754 30.300 -0.593 0.000 0.838 124 R HN 0.186 nan 8.270 nan 0.000 0.446 125 W N 0.470 121.618 121.300 -0.253 0.000 3.220 125 W HA 0.320 4.980 4.660 -0.000 0.000 0.328 125 W C -0.429 176.033 176.519 -0.095 0.000 1.205 125 W CA -0.342 56.812 57.345 -0.320 0.000 1.773 125 W CB 0.332 29.301 29.460 -0.820 0.000 1.086 125 W HN 0.339 nan 8.180 nan 0.000 0.622 126 N N -0.204 118.592 118.700 0.160 0.000 2.806 126 N HA -0.196 4.544 4.740 0.000 0.000 0.248 126 N C -1.050 174.788 175.510 0.548 0.000 1.081 126 N CA 0.238 53.450 53.050 0.271 0.000 0.680 126 N CB -1.799 36.827 38.487 0.232 0.000 0.941 126 N HN 0.124 nan 8.380 nan 0.000 0.554 127 F N 1.289 121.321 119.950 0.136 0.000 2.350 127 F HA 0.292 4.819 4.527 0.000 0.000 0.365 127 F C 1.335 177.185 175.800 0.084 0.000 1.122 127 F CA -1.237 56.829 58.000 0.110 0.000 1.139 127 F CB 0.623 39.697 39.000 0.123 0.000 1.220 127 F HN -0.145 nan 8.300 nan 0.000 0.499 128 R N 2.002 122.615 120.500 0.189 0.000 2.697 128 R HA 0.056 4.396 4.340 0.000 0.000 0.265 128 R C 0.421 176.787 176.300 0.110 0.000 1.009 128 R CA -0.033 56.137 56.100 0.117 0.000 1.099 128 R CB 0.131 30.467 30.300 0.059 0.000 0.965 128 R HN 0.529 nan 8.270 nan 0.000 0.428 129 T N 2.343 116.958 114.554 0.101 0.000 2.785 129 T HA -0.085 4.265 4.350 0.000 0.000 0.341 129 T C 0.617 175.355 174.700 0.064 0.000 1.093 129 T CA 0.026 62.187 62.100 0.103 0.000 1.103 129 T CB 0.299 69.226 68.868 0.099 0.000 1.011 129 T HN 0.414 nan 8.240 nan 0.000 0.549 130 Q N 0.841 120.670 119.800 0.049 0.000 2.205 130 Q HA 0.246 4.586 4.340 0.000 0.000 0.249 130 Q C -0.351 175.624 176.000 -0.042 0.000 0.948 130 Q CA -1.112 54.688 55.803 -0.005 0.000 0.895 130 Q CB 0.590 29.313 28.738 -0.026 0.000 1.249 130 Q HN 0.679 nan 8.270 nan 0.000 0.458 131 D N 0.472 120.844 120.400 -0.046 0.000 2.658 131 D HA -0.102 4.538 4.640 0.000 0.000 0.230 131 D C 0.378 176.588 176.300 -0.150 0.000 1.118 131 D CA 0.387 54.348 54.000 -0.065 0.000 0.848 131 D CB 0.445 41.231 40.800 -0.025 0.000 1.160 131 D HN 0.645 nan 8.370 nan 0.000 0.497 132 A N 2.285 125.037 122.820 -0.113 0.000 1.969 132 A HA -0.052 4.268 4.320 0.000 0.000 0.218 132 A C 1.605 179.108 177.584 -0.134 0.000 1.169 132 A CA 1.569 53.550 52.037 -0.094 0.000 0.635 132 A CB -0.049 18.983 19.000 0.055 0.000 0.810 132 A HN 0.626 nan 8.150 nan 0.000 0.445 133 T N -3.013 111.442 114.554 -0.165 0.000 2.061 133 T HA 0.381 4.731 4.350 0.000 0.000 0.190 133 T C -0.514 174.126 174.700 -0.101 0.000 0.781 133 T CA -0.122 61.883 62.100 -0.158 0.000 1.192 133 T CB -0.001 68.729 68.868 -0.230 0.000 2.891 133 T HN 0.374 nan 8.240 nan 0.000 0.450 134 H N 1.138 120.196 119.070 -0.021 0.000 2.111 134 H HA -0.162 4.394 4.556 0.000 0.000 0.315 134 H C 1.247 176.558 175.328 -0.029 0.000 0.885 134 H CA 1.510 57.546 56.048 -0.021 0.000 1.042 134 H CB -1.602 28.148 29.762 -0.021 0.000 1.589 134 H HN 1.109 nan 8.280 nan 0.000 0.316 135 G N 1.964 110.815 108.800 0.084 0.000 2.601 135 G HA2 -0.428 3.532 3.960 0.000 0.000 0.306 135 G HA3 -0.428 3.532 3.960 0.000 0.000 0.306 135 G C 0.193 175.090 174.900 -0.005 0.000 1.172 135 G CA 1.327 46.447 45.100 0.034 0.000 0.966 135 G HN 1.267 nan 8.290 nan 0.000 0.542 136 N N -1.293 117.395 118.700 -0.020 0.000 4.066 136 N HA 0.026 4.766 4.740 0.000 0.000 0.315 136 N C -0.761 174.725 175.510 -0.039 0.000 2.196 136 N CA 1.365 54.376 53.050 -0.066 0.000 2.981 136 N CB -0.556 37.826 38.487 -0.174 0.000 0.306 136 N HN 1.180 nan 8.380 nan 0.000 0.757 137 S N 4.073 119.761 115.700 -0.021 0.000 2.669 137 S HA 0.480 4.950 4.470 0.000 0.000 0.315 137 S C -0.201 174.419 174.600 0.032 0.000 1.106 137 S CA -0.598 57.609 58.200 0.012 0.000 1.107 137 S CB 0.646 63.855 63.200 0.014 0.000 0.990 137 S HN 0.627 nan 8.310 nan 0.000 0.471 138 L N 1.793 123.060 121.223 0.074 0.000 3.717 138 L HA -0.160 4.180 4.340 0.000 0.000 0.411 138 L C -0.204 176.738 176.870 0.121 0.000 1.233 138 L CA 0.683 55.586 54.840 0.104 0.000 0.917 138 L CB -3.345 38.751 42.059 0.062 0.000 1.902 138 L HN 0.628 nan 8.230 nan 0.000 0.894 139 S N -1.699 114.089 115.700 0.147 0.000 2.548 139 S HA 0.410 4.880 4.470 0.000 0.000 0.168 139 S C 0.754 175.412 174.600 0.097 0.000 1.068 139 S CA -0.760 57.513 58.200 0.122 0.000 1.129 139 S CB 0.497 63.727 63.200 0.050 0.000 1.435 139 S HN 0.460 nan 8.310 nan 0.000 0.410 140 H N 1.890 120.980 119.070 0.032 0.000 2.348 140 H HA 0.209 4.765 4.556 0.000 0.000 0.313 140 H C 1.071 176.432 175.328 0.055 0.000 1.051 140 H CA -0.095 55.975 56.048 0.035 0.000 1.420 140 H CB 0.289 30.067 29.762 0.026 0.000 1.484 140 H HN 0.275 nan 8.280 nan 0.000 0.609 141 R N 2.257 122.891 120.500 0.224 0.000 2.363 141 R HA 0.122 4.462 4.340 0.000 0.000 0.236 141 R C 0.346 176.735 176.300 0.148 0.000 0.966 141 R CA -0.128 56.064 56.100 0.152 0.000 1.100 141 R CB 0.071 30.426 30.300 0.092 0.000 1.125 141 R HN 0.083 nan 8.270 nan 0.000 0.514 142 V N -2.131 117.872 119.914 0.149 0.000 2.863 142 V HA 0.333 4.453 4.120 0.000 0.000 0.307 142 V C -1.686 174.505 176.094 0.163 0.000 1.061 142 V CA -1.780 60.601 62.300 0.135 0.000 1.024 142 V CB 1.250 33.137 31.823 0.107 0.000 1.049 142 V HN -0.093 nan 8.190 nan 0.000 0.471 143 P HA 0.275 nan 4.420 nan 0.000 0.203 143 P C 0.618 177.995 177.300 0.128 0.000 1.202 143 P CA 1.436 64.667 63.100 0.219 0.000 0.917 143 P CB -0.436 31.382 31.700 0.196 0.000 0.750 144 G N -1.101 107.752 108.800 0.089 0.000 3.209 144 G HA2 0.135 4.095 3.960 0.000 0.000 0.686 144 G HA3 0.135 4.095 3.960 0.000 0.000 0.686 144 G C -0.189 174.731 174.900 0.033 0.000 1.065 144 G CA -0.305 44.825 45.100 0.050 0.000 0.812 144 G HN 0.485 nan 8.290 nan 0.000 0.573 145 S N -0.206 115.508 115.700 0.024 0.000 3.488 145 S HA -0.229 4.241 4.470 0.000 0.000 0.492 145 S C 1.517 176.132 174.600 0.026 0.000 0.779 145 S CA 1.195 59.404 58.200 0.016 0.000 1.378 145 S CB -1.318 61.883 63.200 0.002 0.000 0.924 145 S HN 2.194 nan 8.310 nan 0.000 0.719 146 I N 1.033 121.620 120.570 0.029 0.000 3.428 146 I HA 0.465 4.635 4.170 0.000 0.000 0.286 146 I C 0.998 177.131 176.117 0.027 0.000 1.287 146 I CA 0.809 62.130 61.300 0.035 0.000 1.396 146 I CB -0.123 37.895 38.000 0.030 0.000 1.062 146 I HN 0.606 nan 8.210 nan 0.000 0.471 147 G N 0.548 109.358 108.800 0.015 0.000 2.650 147 G HA2 0.336 4.296 3.960 0.000 0.000 0.310 147 G HA3 0.336 4.296 3.960 0.000 0.000 0.310 147 G C -0.479 174.427 174.900 0.010 0.000 1.270 147 G CA 0.149 45.256 45.100 0.012 0.000 0.810 147 G HN 0.159 nan 8.290 nan 0.000 0.493 148 Q N -0.174 119.629 119.800 0.005 0.000 2.263 148 Q HA 0.354 4.694 4.340 0.000 0.000 0.218 148 Q C 0.486 176.481 176.000 -0.008 0.000 0.992 148 Q CA 0.510 56.316 55.803 0.005 0.000 0.844 148 Q CB -0.222 28.528 28.738 0.019 0.000 1.126 148 Q HN 0.596 nan 8.270 nan 0.000 0.547 149 N N -1.554 117.137 118.700 -0.015 0.000 3.116 149 N HA 0.019 4.759 4.740 0.000 0.000 0.244 149 N C 0.087 175.581 175.510 -0.027 0.000 1.485 149 N CA 0.421 53.459 53.050 -0.019 0.000 0.884 149 N CB 0.711 39.191 38.487 -0.011 0.000 1.415 149 N HN 0.204 nan 8.380 nan 0.000 0.524 150 Q N -0.480 119.305 119.800 -0.025 0.000 2.392 150 Q HA -0.371 3.969 4.340 0.000 0.000 0.225 150 Q C 0.759 176.741 176.000 -0.031 0.000 1.105 150 Q CA 3.547 59.334 55.803 -0.025 0.000 0.998 150 Q CB -1.716 27.012 28.738 -0.017 0.000 1.070 150 Q HN 0.727 nan 8.270 nan 0.000 0.504 151 T N 1.164 115.704 114.554 -0.024 0.000 2.520 151 T HA -0.115 4.235 4.350 0.000 0.000 0.258 151 T C -0.737 173.935 174.700 -0.046 0.000 1.125 151 T CA 2.024 64.111 62.100 -0.022 0.000 1.206 151 T CB -1.262 67.603 68.868 -0.005 0.000 0.864 151 T HN 0.473 nan 8.240 nan 0.000 0.400 152 P HA -0.065 nan 4.420 nan 0.000 0.216 152 P C 1.108 178.312 177.300 -0.160 0.000 1.167 152 P CA 1.864 64.871 63.100 -0.155 0.000 0.914 152 P CB -0.503 31.071 31.700 -0.210 0.000 0.793 153 G N -0.374 108.353 108.800 -0.121 0.000 2.225 153 G HA2 -0.279 3.681 3.960 0.000 0.000 0.267 153 G HA3 -0.279 3.681 3.960 0.000 0.000 0.267 153 G C -0.098 174.725 174.900 -0.128 0.000 1.024 153 G CA 0.829 45.870 45.100 -0.099 0.000 0.784 153 G HN 0.685 nan 8.290 nan 0.000 0.507 154 K N -2.827 117.458 120.400 -0.191 0.000 2.642 154 K HA 0.648 4.968 4.320 0.000 0.000 0.290 154 K C -0.935 175.506 176.600 -0.264 0.000 1.006 154 K CA -1.218 54.943 56.287 -0.210 0.000 0.869 154 K CB 1.311 33.671 32.500 -0.233 0.000 1.499 154 K HN 0.320 nan 8.250 nan 0.000 0.403 155 V N 2.424 122.233 119.914 -0.175 0.000 2.364 155 V HA 0.339 4.459 4.120 0.000 0.000 0.272 155 V C -0.119 175.917 176.094 -0.096 0.000 1.036 155 V CA -0.600 61.630 62.300 -0.117 0.000 0.880 155 V CB -0.300 31.503 31.823 -0.034 0.000 0.991 155 V HN 0.562 nan 8.190 nan 0.000 0.460 156 F N 3.143 123.082 119.950 -0.020 0.000 2.682 156 F HA 0.075 4.602 4.527 0.000 0.000 0.328 156 F C 1.327 177.112 175.800 -0.025 0.000 1.207 156 F CA 0.403 58.390 58.000 -0.022 0.000 1.379 156 F CB 0.347 39.331 39.000 -0.027 0.000 1.100 156 F HN 0.314 nan 8.300 nan 0.000 0.621 157 K N 0.835 121.375 120.400 0.232 0.000 2.326 157 K HA 0.248 4.568 4.320 0.000 0.000 0.275 157 K C 1.003 177.644 176.600 0.068 0.000 1.018 157 K CA 0.825 57.178 56.287 0.109 0.000 0.962 157 K CB 0.368 32.919 32.500 0.086 0.000 0.953 157 K HN 0.840 nan 8.250 nan 0.000 0.475 158 G N 2.023 110.839 108.800 0.026 0.000 2.234 158 G HA2 -0.258 3.702 3.960 0.000 0.000 0.260 158 G HA3 -0.258 3.702 3.960 0.000 0.000 0.260 158 G C 0.296 175.130 174.900 -0.109 0.000 0.987 158 G CA 0.064 45.149 45.100 -0.024 0.000 0.625 158 G HN 0.500 nan 8.290 nan 0.000 0.532 159 K N 1.508 121.871 120.400 -0.062 0.000 2.550 159 K HA 0.033 4.353 4.320 0.000 0.000 0.280 159 K C 0.783 177.215 176.600 -0.281 0.000 0.987 159 K CA 0.579 56.797 56.287 -0.115 0.000 1.048 159 K CB 0.204 32.701 32.500 -0.005 0.000 0.879 159 K HN 0.488 nan 8.250 nan 0.000 0.491 160 K N 4.812 124.899 120.400 -0.522 0.000 2.412 160 K HA 0.101 4.421 4.320 0.000 0.000 0.284 160 K C 0.253 176.582 176.600 -0.452 0.000 1.046 160 K CA 0.429 56.067 56.287 -1.082 0.000 0.999 160 K CB 0.173 31.702 32.500 -1.619 0.000 0.941 160 K HN 0.515 nan 8.250 nan 0.000 0.474 161 M N -0.351 119.140 119.600 -0.182 0.000 2.346 161 M HA 0.336 4.816 4.480 0.000 0.000 0.287 161 M C -0.871 175.525 176.300 0.161 0.000 1.100 161 M CA -0.979 54.342 55.300 0.034 0.000 0.950 161 M CB 1.344 33.962 32.600 0.030 0.000 1.815 161 M HN 0.530 nan 8.290 nan 0.000 0.497 162 A N 1.978 124.891 122.820 0.155 0.000 2.627 162 A HA 0.397 4.717 4.320 0.000 0.000 0.227 162 A C 0.800 178.455 177.584 0.119 0.000 1.068 162 A CA 1.317 53.438 52.037 0.140 0.000 0.825 162 A CB -0.733 18.340 19.000 0.120 0.000 0.938 162 A HN 2.181 nan 8.150 nan 0.000 0.488 163 G N 0.276 109.122 108.800 0.078 0.000 2.158 163 G HA2 0.547 4.507 3.960 0.000 0.000 0.238 163 G HA3 0.547 4.507 3.960 0.000 0.000 0.238 163 G C -0.525 174.359 174.900 -0.028 0.000 1.723 163 G CA 0.162 45.289 45.100 0.046 0.000 0.911 163 G HN 1.979 nan 8.290 nan 0.000 0.741 164 Q N 0.291 120.062 119.800 -0.049 0.000 2.380 164 Q HA -0.115 4.225 4.340 0.000 0.000 0.259 164 Q C 0.448 176.345 176.000 -0.172 0.000 1.220 164 Q CA 1.824 57.560 55.803 -0.111 0.000 0.896 164 Q CB -0.685 28.017 28.738 -0.059 0.000 1.006 164 Q HN 1.306 nan 8.270 nan 0.000 0.302 165 M N 2.037 121.468 119.600 -0.281 0.000 2.423 165 M HA 0.811 5.291 4.480 0.000 0.000 0.335 165 M C 0.527 176.662 176.300 -0.276 0.000 1.177 165 M CA 0.382 55.499 55.300 -0.305 0.000 1.038 165 M CB 1.927 34.294 32.600 -0.387 0.000 1.641 165 M HN 0.724 nan 8.290 nan 0.000 0.455 166 G N 2.218 110.887 108.800 -0.219 0.000 2.710 166 G HA2 -0.150 3.810 3.960 0.000 0.000 0.668 166 G HA3 -0.150 3.810 3.960 0.000 0.000 0.668 166 G C -0.406 174.422 174.900 -0.121 0.000 1.320 166 G CA -0.230 44.770 45.100 -0.166 0.000 0.860 166 G HN 1.658 nan 8.290 nan 0.000 0.538 167 N N -0.911 117.736 118.700 -0.089 0.000 2.726 167 N HA -0.129 4.611 4.740 0.000 0.000 0.253 167 N C 0.695 176.173 175.510 -0.052 0.000 1.059 167 N CA 2.442 55.456 53.050 -0.061 0.000 0.701 167 N CB -0.662 37.790 38.487 -0.058 0.000 0.899 167 N HN 1.052 nan 8.380 nan 0.000 0.548 168 E N -0.148 120.023 120.200 -0.050 0.000 3.471 168 E HA 0.555 4.905 4.350 0.000 0.000 0.253 168 E C 1.138 177.724 176.600 -0.023 0.000 1.036 168 E CA -0.209 56.167 56.400 -0.040 0.000 0.924 168 E CB 0.554 30.221 29.700 -0.055 0.000 3.088 168 E HN 0.293 nan 8.360 nan 0.000 0.570 169 R N -0.473 120.013 120.500 -0.023 0.000 3.511 169 R HA 0.310 4.650 4.340 0.000 0.000 0.092 169 R C -1.094 175.199 176.300 -0.013 0.000 0.597 169 R CA 0.444 56.538 56.100 -0.009 0.000 0.434 169 R CB 0.321 30.619 30.300 -0.003 0.000 0.490 169 R HN 0.554 nan 8.270 nan 0.000 0.332 170 V N 1.325 121.232 119.914 -0.011 0.000 3.673 170 V HA -0.211 3.909 4.120 0.000 0.000 0.521 170 V C -0.025 176.065 176.094 -0.007 0.000 0.682 170 V CA 0.899 63.192 62.300 -0.011 0.000 2.075 170 V CB -2.240 29.569 31.823 -0.023 0.000 2.486 170 V HN 0.885 nan 8.190 nan 0.000 0.514 171 T N 1.719 116.272 114.554 -0.002 0.000 2.889 171 T HA 0.734 5.084 4.350 0.000 0.000 0.340 171 T C 0.826 175.520 174.700 -0.009 0.000 1.145 171 T CA 0.329 62.429 62.100 -0.000 0.000 0.986 171 T CB 1.476 70.348 68.868 0.008 0.000 1.461 171 T HN 1.869 nan 8.240 nan 0.000 0.541 172 V N -0.850 119.057 119.914 -0.011 0.000 3.392 172 V HA 0.255 4.375 4.120 0.000 0.000 0.294 172 V C 0.310 176.394 176.094 -0.017 0.000 1.561 172 V CA -0.556 61.734 62.300 -0.018 0.000 1.056 172 V CB -0.776 31.032 31.823 -0.026 0.000 0.882 172 V HN 0.914 nan 8.190 nan 0.000 0.440 173 Q N 0.220 120.013 119.800 -0.011 0.000 0.736 173 Q HA -0.289 4.051 4.340 0.000 0.000 0.306 173 Q C 1.504 177.494 176.000 -0.017 0.000 1.069 173 Q CA 1.106 56.904 55.803 -0.009 0.000 0.463 173 Q CB -1.586 27.149 28.738 -0.006 0.000 5.195 173 Q HN 0.398 nan 8.270 nan 0.000 0.371 174 S N 0.072 115.764 115.700 -0.014 0.000 2.513 174 S HA -0.306 4.164 4.470 0.000 0.000 0.311 174 S C 1.492 176.073 174.600 -0.032 0.000 1.227 174 S CA 2.072 60.261 58.200 -0.018 0.000 1.234 174 S CB -0.583 62.608 63.200 -0.015 0.000 1.244 174 S HN 0.384 nan 8.310 nan 0.000 0.445 175 L N -0.178 121.023 121.223 -0.036 0.000 5.886 175 L HA -0.277 4.063 4.340 0.000 0.000 0.258 175 L C -0.275 176.562 176.870 -0.055 0.000 1.210 175 L CA 1.225 56.035 54.840 -0.050 0.000 1.438 175 L CB -0.152 41.868 42.059 -0.066 0.000 2.185 175 L HN 0.482 nan 8.230 nan 0.000 0.893 176 D N -0.774 119.584 120.400 -0.070 0.000 2.804 176 D HA 0.432 5.072 4.640 0.000 0.000 0.209 176 D C -1.083 175.167 176.300 -0.083 0.000 1.314 176 D CA -0.128 53.833 54.000 -0.065 0.000 0.894 176 D CB 1.751 42.522 40.800 -0.049 0.000 1.615 176 D HN 0.414 nan 8.370 nan 0.000 0.571 177 V N 1.281 121.141 119.914 -0.090 0.000 2.465 177 V HA 0.539 4.659 4.120 0.000 0.000 0.279 177 V C 0.817 176.876 176.094 -0.060 0.000 1.045 177 V CA -0.488 61.752 62.300 -0.099 0.000 0.938 177 V CB 1.223 32.966 31.823 -0.133 0.000 0.986 177 V HN 0.351 nan 8.190 nan 0.000 0.467 178 V N 3.747 123.628 119.914 -0.055 0.000 2.602 178 V HA 0.294 4.414 4.120 0.000 0.000 0.235 178 V C 1.198 177.278 176.094 -0.023 0.000 1.087 178 V CA 0.645 62.923 62.300 -0.036 0.000 1.117 178 V CB -0.183 31.617 31.823 -0.039 0.000 0.820 178 V HN 0.877 nan 8.190 nan 0.000 0.490 179 R N -0.475 120.011 120.500 -0.024 0.000 2.787 179 R HA 0.753 5.093 4.340 0.000 0.000 0.271 179 R C -1.572 174.725 176.300 -0.005 0.000 0.993 179 R CA -0.445 55.649 56.100 -0.011 0.000 0.993 179 R CB 2.461 32.756 30.300 -0.009 0.000 1.155 179 R HN 0.133 nan 8.270 nan 0.000 0.486 180 V N 1.537 121.458 119.914 0.012 0.000 2.733 180 V HA 0.264 4.384 4.120 0.000 0.000 0.306 180 V C -1.334 174.775 176.094 0.025 0.000 1.084 180 V CA -0.765 61.553 62.300 0.030 0.000 0.905 180 V CB 2.248 34.110 31.823 0.066 0.000 1.010 180 V HN 0.725 nan 8.190 nan 0.000 0.424 181 D N 3.453 123.868 120.400 0.024 0.000 2.364 181 D HA 0.402 5.042 4.640 0.000 0.000 0.251 181 D C 0.665 176.973 176.300 0.014 0.000 1.282 181 D CA -0.201 53.808 54.000 0.015 0.000 0.927 181 D CB 1.763 42.569 40.800 0.009 0.000 1.267 181 D HN 0.658 nan 8.370 nan 0.000 0.531 182 A N 1.456 124.284 122.820 0.013 0.000 2.276 182 A HA -0.073 4.247 4.320 0.000 0.000 0.205 182 A C 1.279 178.865 177.584 0.003 0.000 1.234 182 A CA 0.919 52.960 52.037 0.007 0.000 0.797 182 A CB 0.012 19.012 19.000 0.000 0.000 0.769 182 A HN 0.238 nan 8.150 nan 0.000 0.491 183 E N -0.220 119.982 120.200 0.004 0.000 2.251 183 E HA 0.028 4.378 4.350 0.000 0.000 0.194 183 E C 1.234 177.835 176.600 0.002 0.000 0.964 183 E CA 0.937 57.338 56.400 0.003 0.000 0.868 183 E CB 0.072 29.774 29.700 0.003 0.000 0.828 183 E HN 0.779 nan 8.360 nan 0.000 0.481 184 R N 0.231 120.733 120.500 0.003 0.000 2.668 184 R HA 0.367 4.707 4.340 0.000 0.000 0.435 184 R C -0.489 175.812 176.300 0.002 0.000 1.059 184 R CA -0.595 55.506 56.100 0.002 0.000 1.073 184 R CB -0.352 29.949 30.300 0.001 0.000 1.401 184 R HN -0.204 nan 8.270 nan 0.000 0.590 185 N N 0.639 119.342 118.700 0.004 0.000 2.738 185 N HA -0.164 4.576 4.740 0.000 0.000 0.249 185 N C -1.410 174.104 175.510 0.007 0.000 1.047 185 N CA 0.795 53.848 53.050 0.006 0.000 0.707 185 N CB -0.788 37.699 38.487 0.001 0.000 0.937 185 N HN 0.285 nan 8.380 nan 0.000 0.545 186 L N 0.403 121.632 121.223 0.010 0.000 2.362 186 L HA 0.673 5.013 4.340 0.000 0.000 0.275 186 L C -0.249 176.628 176.870 0.012 0.000 0.998 186 L CA -0.827 54.016 54.840 0.005 0.000 0.820 186 L CB 1.748 43.806 42.059 -0.002 0.000 1.270 186 L HN 0.238 nan 8.230 nan 0.000 0.415 187 L N 4.341 125.560 121.223 -0.006 0.000 2.341 187 L HA 0.723 5.063 4.340 0.000 0.000 0.267 187 L C -1.607 175.228 176.870 -0.058 0.000 1.009 187 L CA -0.487 54.334 54.840 -0.031 0.000 0.819 187 L CB 2.014 44.034 42.059 -0.064 0.000 1.323 187 L HN 0.420 nan 8.230 nan 0.000 0.425 188 L N 4.664 125.842 121.223 -0.074 0.000 2.381 188 L HA 0.639 4.979 4.340 0.000 0.000 0.274 188 L C -1.160 175.652 176.870 -0.096 0.000 0.988 188 L CA -1.004 53.792 54.840 -0.074 0.000 0.824 188 L CB 2.059 44.086 42.059 -0.053 0.000 1.263 188 L HN 0.476 nan 8.230 nan 0.000 0.410 189 V N 0.805 120.661 119.914 -0.096 0.000 2.357 189 V HA 0.350 4.470 4.120 0.000 0.000 0.281 189 V C 0.069 176.116 176.094 -0.079 0.000 1.015 189 V CA -1.047 61.193 62.300 -0.101 0.000 0.827 189 V CB 1.022 32.773 31.823 -0.120 0.000 1.018 189 V HN 0.756 nan 8.190 nan 0.000 0.432 190 K N 3.531 123.888 120.400 -0.071 0.000 2.586 190 K HA 0.386 4.706 4.320 0.000 0.000 0.280 190 K C 0.801 177.366 176.600 -0.058 0.000 0.972 190 K CA 1.644 57.894 56.287 -0.062 0.000 1.040 190 K CB -0.096 32.372 32.500 -0.054 0.000 0.870 190 K HN 1.753 nan 8.250 nan 0.000 0.497 191 G N 1.541 110.309 108.800 -0.054 0.000 2.582 191 G HA2 0.064 4.024 3.960 0.000 0.000 0.222 191 G HA3 0.064 4.024 3.960 0.000 0.000 0.222 191 G C -1.160 173.712 174.900 -0.047 0.000 1.311 191 G CA -0.435 44.636 45.100 -0.047 0.000 0.915 191 G HN 0.967 nan 8.290 nan 0.000 0.528 192 A N -0.860 121.935 122.820 -0.041 0.000 2.318 192 A HA 0.944 5.264 4.320 0.000 0.000 0.317 192 A C 0.223 177.784 177.584 -0.039 0.000 1.159 192 A CA 0.302 52.316 52.037 -0.039 0.000 0.799 192 A CB 1.468 20.447 19.000 -0.035 0.000 1.194 192 A HN 2.401 nan 8.150 nan 0.000 0.479 193 V N 1.772 121.662 119.914 -0.039 0.000 2.715 193 V HA 0.798 4.918 4.120 0.000 0.000 0.310 193 V C -2.300 173.774 176.094 -0.033 0.000 1.054 193 V CA -1.983 60.294 62.300 -0.037 0.000 0.928 193 V CB 1.492 33.290 31.823 -0.042 0.000 1.007 193 V HN 0.799 nan 8.190 nan 0.000 0.437 194 P HA 0.214 nan 4.420 nan 0.000 0.295 194 P C 0.726 178.011 177.300 -0.024 0.000 1.300 194 P CA 1.376 64.459 63.100 -0.028 0.000 0.801 194 P CB -0.364 31.322 31.700 -0.025 0.000 1.420 195 G N -1.208 107.579 108.800 -0.021 0.000 2.726 195 G HA2 0.125 4.085 3.960 0.000 0.000 0.261 195 G HA3 0.125 4.085 3.960 0.000 0.000 0.261 195 G C -0.498 174.391 174.900 -0.018 0.000 1.352 195 G CA -0.018 45.073 45.100 -0.016 0.000 0.906 195 G HN 0.789 nan 8.290 nan 0.000 0.566 196 A N -1.329 121.484 122.820 -0.012 0.000 2.401 196 A HA 0.837 5.157 4.320 0.000 0.000 0.310 196 A C 0.480 178.058 177.584 -0.009 0.000 1.075 196 A CA 0.650 52.679 52.037 -0.012 0.000 0.746 196 A CB 1.133 20.127 19.000 -0.010 0.000 1.277 196 A HN 1.972 nan 8.150 nan 0.000 0.425 197 T N 1.790 116.337 114.554 -0.011 0.000 2.386 197 T HA 0.273 4.623 4.350 0.000 0.000 0.219 197 T C 1.510 176.207 174.700 -0.006 0.000 1.082 197 T CA 2.386 64.480 62.100 -0.010 0.000 1.319 197 T CB -0.531 68.331 68.868 -0.010 0.000 1.052 197 T HN 2.205 nan 8.240 nan 0.000 0.474 198 G N 2.832 111.629 108.800 -0.006 0.000 2.436 198 G HA2 -0.247 3.713 3.960 0.000 0.000 0.204 198 G HA3 -0.247 3.713 3.960 0.000 0.000 0.204 198 G C 0.521 175.423 174.900 0.004 0.000 1.026 198 G CA 0.174 45.274 45.100 -0.000 0.000 0.658 198 G HN 1.319 nan 8.290 nan 0.000 0.499 199 S N 1.190 116.893 115.700 0.005 0.000 2.572 199 S HA 0.415 4.885 4.470 0.000 0.000 0.267 199 S C -0.077 174.527 174.600 0.006 0.000 1.361 199 S CA 0.532 58.741 58.200 0.015 0.000 1.009 199 S CB 0.939 64.147 63.200 0.013 0.000 0.888 199 S HN 0.311 nan 8.310 nan 0.000 0.553 200 D N 0.554 120.967 120.400 0.021 0.000 2.339 200 D HA 0.510 5.150 4.640 0.000 0.000 0.245 200 D C -0.405 175.878 176.300 -0.029 0.000 1.115 200 D CA 0.015 54.003 54.000 -0.019 0.000 0.917 200 D CB 0.611 41.417 40.800 0.011 0.000 1.192 200 D HN 0.503 nan 8.370 nan 0.000 0.428 201 L N 1.760 122.940 121.223 -0.072 0.000 2.436 201 L HA 0.400 4.740 4.340 0.000 0.000 0.268 201 L C -0.862 175.980 176.870 -0.048 0.000 0.974 201 L CA -0.948 53.866 54.840 -0.044 0.000 0.826 201 L CB 1.839 43.875 42.059 -0.039 0.000 1.291 201 L HN 0.144 nan 8.230 nan 0.000 0.406 202 I N 3.633 124.204 120.570 0.002 0.000 2.315 202 I HA 0.387 4.557 4.170 0.000 0.000 0.291 202 I C -0.107 176.072 176.117 0.104 0.000 1.006 202 I CA -0.386 60.961 61.300 0.078 0.000 1.265 202 I CB 1.621 39.673 38.000 0.087 0.000 1.387 202 I HN 0.208 nan 8.210 nan 0.000 0.475 203 V N 7.072 127.077 119.914 0.151 0.000 2.540 203 V HA 0.685 4.805 4.120 0.000 0.000 0.302 203 V C -0.874 175.328 176.094 0.180 0.000 1.035 203 V CA -0.314 62.038 62.300 0.088 0.000 0.873 203 V CB 1.526 33.325 31.823 -0.039 0.000 0.992 203 V HN 0.756 nan 8.190 nan 0.000 0.428 204 K N 7.343 127.820 120.400 0.129 0.000 2.535 204 K HA 0.549 4.869 4.320 0.000 0.000 0.251 204 K C -3.076 173.594 176.600 0.118 0.000 0.942 204 K CA -2.107 54.284 56.287 0.173 0.000 0.798 204 K CB 2.915 35.526 32.500 0.184 0.000 1.267 204 K HN 0.503 nan 8.250 nan 0.000 0.434 205 P HA -0.100 nan 4.420 nan 0.000 0.263 205 P C -0.469 176.866 177.300 0.059 0.000 1.168 205 P CA 0.157 63.323 63.100 0.111 0.000 0.759 205 P CB 0.251 32.030 31.700 0.132 0.000 0.782 206 A N 3.827 126.666 122.820 0.030 0.000 2.565 206 A HA 0.045 4.365 4.320 0.000 0.000 0.237 206 A C 1.585 179.184 177.584 0.026 0.000 1.053 206 A CA -0.029 52.019 52.037 0.019 0.000 0.755 206 A CB -0.329 18.674 19.000 0.006 0.000 0.980 206 A HN 0.421 nan 8.150 nan 0.000 0.506 207 V N 2.930 122.858 119.914 0.024 0.000 2.446 207 V HA -0.101 4.019 4.120 0.000 0.000 0.244 207 V C 2.298 178.402 176.094 0.017 0.000 1.039 207 V CA 2.078 64.392 62.300 0.024 0.000 1.045 207 V CB -0.792 31.046 31.823 0.025 0.000 0.681 207 V HN 0.903 nan 8.190 nan 0.000 0.459 208 K N 0.484 120.892 120.400 0.013 0.000 1.967 208 K HA 0.387 4.707 4.320 0.000 0.000 0.212 208 K C 0.671 177.276 176.600 0.008 0.000 1.044 208 K CA 1.339 57.631 56.287 0.009 0.000 0.942 208 K CB -0.319 32.185 32.500 0.006 0.000 0.726 208 K HN 0.622 nan 8.250 nan 0.000 0.440 209 A N 0.000 122.824 122.820 0.006 0.000 2.254 209 A HA 0.000 4.320 4.320 0.000 0.000 0.244 209 A CA 0.000 52.040 52.037 0.005 0.000 0.836 209 A CB 0.000 19.004 19.000 0.006 0.000 0.831 209 A HN 0.000 nan 8.150 nan 0.000 0.486