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 2qov_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 0.000 176.236 176.300 -0.106 0.000 1.140 1 M CA 0.000 55.276 55.300 -0.040 0.000 0.988 1 M CB 0.000 32.570 32.600 -0.050 0.000 1.302 2 I N 0.190 120.629 120.570 -0.217 0.000 2.545 2 I HA 0.995 5.165 4.170 0.000 0.000 0.292 2 I C -0.049 175.677 176.117 -0.652 0.000 1.040 2 I CA -0.112 60.863 61.300 -0.542 0.000 1.068 2 I CB 1.889 39.670 38.000 -0.364 0.000 1.251 2 I HN 0.708 nan 8.210 nan 0.000 0.424 3 G N 4.889 112.950 108.800 -1.231 0.000 3.247 3 G HA2 0.741 4.701 3.960 0.000 0.000 0.163 3 G HA3 0.741 4.701 3.960 0.000 0.000 0.163 3 G C -0.670 173.980 174.900 -0.417 0.000 1.206 3 G CA -0.583 44.226 45.100 -0.486 0.000 0.918 3 G HN 0.481 nan 8.290 nan 0.000 0.625 4 L N -1.197 120.093 121.223 0.112 0.000 2.301 4 L HA 0.654 4.994 4.340 0.000 0.000 0.249 4 L C -0.785 176.235 176.870 0.249 0.000 1.069 4 L CA -0.793 54.174 54.840 0.213 0.000 0.865 4 L CB 1.420 43.510 42.059 0.052 0.000 1.467 4 L HN 0.219 nan 8.230 nan 0.000 0.419 5 V N 0.699 120.640 119.914 0.046 0.000 2.380 5 V HA 0.623 4.743 4.120 0.000 0.000 0.272 5 V C 0.541 176.520 176.094 -0.192 0.000 1.011 5 V CA -0.434 61.720 62.300 -0.244 0.000 0.826 5 V CB 0.896 32.317 31.823 -0.669 0.000 1.040 5 V HN 0.917 nan 8.190 nan 0.000 0.441 6 G N 2.622 111.353 108.800 -0.115 0.000 2.574 6 G HA2 0.602 4.562 3.960 0.000 0.000 0.248 6 G HA3 0.602 4.562 3.960 0.000 0.000 0.248 6 G C -0.561 174.288 174.900 -0.084 0.000 1.422 6 G CA -0.564 44.498 45.100 -0.064 0.000 1.051 6 G HN 0.540 nan 8.290 nan 0.000 0.560 7 K N 0.108 120.484 120.400 -0.040 0.000 2.601 7 K HA 0.335 4.655 4.320 0.000 0.000 0.249 7 K C -0.565 176.024 176.600 -0.018 0.000 0.966 7 K CA -0.714 55.556 56.287 -0.030 0.000 0.827 7 K CB 1.507 34.002 32.500 -0.008 0.000 1.178 7 K HN 0.413 nan 8.250 nan 0.000 0.437 8 K N 2.545 122.931 120.400 -0.022 0.000 2.518 8 K HA 0.010 4.330 4.320 0.000 0.000 0.276 8 K C 0.021 176.616 176.600 -0.009 0.000 0.974 8 K CA 0.727 57.004 56.287 -0.017 0.000 0.986 8 K CB 0.980 33.469 32.500 -0.019 0.000 0.901 8 K HN 0.396 nan 8.250 nan 0.000 0.497 9 V N 2.113 122.022 119.914 -0.008 0.000 3.304 9 V HA 0.112 4.232 4.120 0.000 0.000 0.254 9 V C 0.910 177.001 176.094 -0.005 0.000 1.811 9 V CA 0.927 63.224 62.300 -0.004 0.000 1.006 9 V CB -0.676 31.147 31.823 0.000 0.000 0.948 9 V HN 0.916 nan 8.190 nan 0.000 0.346 10 G N 0.737 109.532 108.800 -0.009 0.000 2.355 10 G HA2 0.253 4.213 3.960 0.000 0.000 0.175 10 G HA3 0.253 4.213 3.960 0.000 0.000 0.175 10 G C 0.564 175.456 174.900 -0.014 0.000 1.624 10 G CA 0.869 45.963 45.100 -0.011 0.000 1.021 10 G HN 0.772 nan 8.290 nan 0.000 0.465 11 M N -0.100 119.488 119.600 -0.021 0.000 3.328 11 M HA -0.101 4.379 4.480 0.000 0.000 0.178 11 M C -0.662 175.622 176.300 -0.027 0.000 1.286 11 M CA 0.237 55.522 55.300 -0.025 0.000 0.860 11 M CB -2.213 30.375 32.600 -0.020 0.000 1.418 11 M HN 0.571 nan 8.290 nan 0.000 0.643 12 T N 1.009 115.541 114.554 -0.036 0.000 2.923 12 T HA 0.736 5.086 4.350 0.000 0.000 0.311 12 T C -0.113 174.543 174.700 -0.073 0.000 1.183 12 T CA -1.041 61.034 62.100 -0.042 0.000 1.020 12 T CB 2.242 71.096 68.868 -0.023 0.000 1.165 12 T HN 0.594 nan 8.240 nan 0.000 0.482 13 R N 1.547 121.979 120.500 -0.114 0.000 2.546 13 R HA 0.839 5.179 4.340 0.000 0.000 0.266 13 R C -0.510 175.654 176.300 -0.227 0.000 1.086 13 R CA -0.849 55.129 56.100 -0.204 0.000 1.160 13 R CB 0.852 30.963 30.300 -0.316 0.000 1.138 13 R HN 0.676 nan 8.270 nan 0.000 0.567 14 I N 1.370 121.764 120.570 -0.293 0.000 2.611 14 I HA 0.325 4.495 4.170 0.000 0.000 0.287 14 I C -1.378 174.618 176.117 -0.202 0.000 1.184 14 I CA -1.084 60.109 61.300 -0.178 0.000 1.054 14 I CB 0.929 38.901 38.000 -0.047 0.000 1.257 14 I HN 0.579 nan 8.210 nan 0.000 0.435 15 F N 4.466 124.414 119.950 -0.002 0.000 2.480 15 F HA 0.432 4.959 4.527 0.000 0.000 0.319 15 F C 1.004 176.803 175.800 -0.002 0.000 1.230 15 F CA 0.131 58.130 58.000 -0.002 0.000 1.285 15 F CB 0.498 39.497 39.000 -0.002 0.000 1.208 15 F HN 0.342 nan 8.300 nan 0.000 0.579 16 T N -0.316 114.355 114.554 0.195 0.000 2.893 16 T HA 0.269 4.619 4.350 0.000 0.000 0.291 16 T C 0.516 175.270 174.700 0.090 0.000 1.028 16 T CA -0.759 61.403 62.100 0.104 0.000 0.995 16 T CB 1.851 70.754 68.868 0.059 0.000 1.051 16 T HN 0.488 nan 8.240 nan 0.000 0.470 17 E N 1.827 122.062 120.200 0.058 0.000 2.086 17 E HA -0.299 4.051 4.350 0.000 0.000 0.200 17 E C 1.411 178.031 176.600 0.034 0.000 1.012 17 E CA 2.145 58.567 56.400 0.038 0.000 0.812 17 E CB -0.671 29.044 29.700 0.025 0.000 0.743 17 E HN 0.826 nan 8.360 nan 0.000 0.453 18 D N 0.059 120.479 120.400 0.033 0.000 2.172 18 D HA -0.114 4.526 4.640 0.000 0.000 0.196 18 D C 1.400 177.721 176.300 0.035 0.000 0.999 18 D CA 1.650 55.667 54.000 0.028 0.000 0.856 18 D CB -0.487 40.328 40.800 0.024 0.000 0.934 18 D HN 0.472 nan 8.370 nan 0.000 0.453 19 G N -1.506 107.327 108.800 0.055 0.000 2.157 19 G HA2 0.019 3.979 3.960 0.000 0.000 0.114 19 G HA3 0.019 3.979 3.960 0.000 0.000 0.114 19 G C -0.402 174.552 174.900 0.089 0.000 1.041 19 G CA -0.127 45.015 45.100 0.069 0.000 0.714 19 G HN 0.379 nan 8.290 nan 0.000 0.492 20 V N 0.443 120.411 119.914 0.090 0.000 2.628 20 V HA 0.824 4.944 4.120 0.000 0.000 0.306 20 V C 0.402 176.530 176.094 0.056 0.000 1.045 20 V CA -0.321 62.018 62.300 0.064 0.000 0.905 20 V CB 1.934 33.773 31.823 0.027 0.000 0.997 20 V HN 0.482 nan 8.190 nan 0.000 0.436 21 S N 4.491 120.180 115.700 -0.017 0.000 2.429 21 S HA 0.619 5.089 4.470 0.000 0.000 0.302 21 S C -0.606 173.891 174.600 -0.171 0.000 1.115 21 S CA -0.517 57.560 58.200 -0.205 0.000 1.095 21 S CB 0.141 63.150 63.200 -0.319 0.000 0.987 21 S HN 0.531 nan 8.310 nan 0.000 0.474 22 I N 7.286 127.749 120.570 -0.178 0.000 2.306 22 I HA 0.320 4.490 4.170 0.000 0.000 0.288 22 I C -2.221 173.815 176.117 -0.134 0.000 1.036 22 I CA -2.403 58.825 61.300 -0.120 0.000 1.221 22 I CB 1.571 39.525 38.000 -0.076 0.000 1.385 22 I HN 0.418 nan 8.210 nan 0.000 0.472 23 P HA 0.204 nan 4.420 nan 0.000 0.272 23 P C -0.816 176.437 177.300 -0.077 0.000 1.223 23 P CA -0.101 62.937 63.100 -0.102 0.000 0.784 23 P CB 1.169 32.820 31.700 -0.081 0.000 0.923 24 V N 1.248 121.122 119.914 -0.068 0.000 3.106 24 V HA 0.285 4.405 4.120 0.000 0.000 0.280 24 V C -1.264 174.804 176.094 -0.044 0.000 1.525 24 V CA -0.353 61.915 62.300 -0.054 0.000 0.999 24 V CB 2.155 33.947 31.823 -0.051 0.000 1.186 24 V HN 0.484 nan 8.190 nan 0.000 0.448 25 T N 4.810 119.341 114.554 -0.039 0.000 2.875 25 T HA 0.639 4.989 4.350 0.000 0.000 0.284 25 T C -0.493 174.191 174.700 -0.027 0.000 0.995 25 T CA -0.361 61.720 62.100 -0.032 0.000 1.060 25 T CB 1.487 70.335 68.868 -0.033 0.000 0.967 25 T HN 0.734 nan 8.240 nan 0.000 0.476 26 V N 4.584 124.487 119.914 -0.019 0.000 2.313 26 V HA 0.399 4.519 4.120 0.000 0.000 0.278 26 V C 0.104 176.193 176.094 -0.008 0.000 1.017 26 V CA -0.769 61.525 62.300 -0.011 0.000 0.823 26 V CB 0.125 31.945 31.823 -0.007 0.000 1.010 26 V HN 0.749 nan 8.190 nan 0.000 0.443 27 I N 3.050 123.617 120.570 -0.006 0.000 2.677 27 I HA 0.462 4.632 4.170 0.000 0.000 0.305 27 I C 0.419 176.542 176.117 0.009 0.000 0.988 27 I CA -0.387 60.911 61.300 -0.003 0.000 1.260 27 I CB 1.365 39.363 38.000 -0.004 0.000 1.410 27 I HN 0.605 nan 8.210 nan 0.000 0.523 28 E N 4.456 124.660 120.200 0.007 0.000 2.183 28 E HA 0.342 4.692 4.350 0.000 0.000 0.250 28 E C -1.657 174.952 176.600 0.016 0.000 0.901 28 E CA -0.475 55.934 56.400 0.014 0.000 0.741 28 E CB 1.372 31.079 29.700 0.012 0.000 1.182 28 E HN 0.398 nan 8.360 nan 0.000 0.425 29 V N 5.291 125.221 119.914 0.027 0.000 2.334 29 V HA 0.101 4.221 4.120 0.000 0.000 0.267 29 V C 0.381 176.489 176.094 0.022 0.000 1.040 29 V CA -0.242 62.074 62.300 0.027 0.000 0.866 29 V CB 0.967 32.818 31.823 0.045 0.000 1.019 29 V HN 0.684 nan 8.190 nan 0.000 0.468 30 E N 4.516 124.731 120.200 0.026 0.000 2.303 30 E HA 0.508 4.858 4.350 0.000 0.000 0.211 30 E C 0.686 177.305 176.600 0.032 0.000 1.223 30 E CA 0.341 56.759 56.400 0.030 0.000 1.344 30 E CB 0.171 29.894 29.700 0.039 0.000 1.299 30 E HN 0.910 nan 8.360 nan 0.000 0.441 31 A N 1.608 124.440 122.820 0.019 0.000 2.416 31 A HA -0.188 4.132 4.320 0.000 0.000 0.679 31 A C -0.663 176.947 177.584 0.043 0.000 0.152 31 A CA -0.307 51.738 52.037 0.013 0.000 0.074 31 A CB -0.980 18.029 19.000 0.015 0.000 3.935 31 A HN 0.428 nan 8.150 nan 0.000 0.542 32 N N 1.555 120.282 118.700 0.045 0.000 2.482 32 N HA 0.417 5.157 4.740 0.000 0.000 0.242 32 N C 0.333 175.898 175.510 0.091 0.000 1.100 32 N CA -0.001 53.108 53.050 0.098 0.000 0.946 32 N CB 0.588 39.163 38.487 0.147 0.000 1.227 32 N HN 0.671 nan 8.380 nan 0.000 0.508 33 R N 0.315 120.873 120.500 0.097 0.000 2.413 33 R HA 0.121 4.461 4.340 0.000 0.000 0.333 33 R C -0.007 176.343 176.300 0.082 0.000 1.074 33 R CA -0.552 55.599 56.100 0.086 0.000 0.982 33 R CB -0.017 30.340 30.300 0.095 0.000 0.981 33 R HN 0.168 nan 8.270 nan 0.000 0.452 34 V N 5.172 125.129 119.914 0.071 0.000 2.441 34 V HA -0.099 4.021 4.120 0.000 0.000 0.279 34 V C 1.419 177.537 176.094 0.040 0.000 0.990 34 V CA 1.075 63.412 62.300 0.061 0.000 1.116 34 V CB 0.110 31.965 31.823 0.054 0.000 0.977 34 V HN 1.070 nan 8.190 nan 0.000 0.470 35 T N 3.737 118.289 114.554 -0.002 0.000 2.732 35 T HA -0.039 4.311 4.350 0.000 0.000 0.261 35 T C 0.654 175.370 174.700 0.027 0.000 1.040 35 T CA 1.188 63.259 62.100 -0.048 0.000 1.145 35 T CB -0.096 68.605 68.868 -0.279 0.000 0.866 35 T HN 1.018 nan 8.240 nan 0.000 0.427 36 Q N 0.046 119.872 119.800 0.043 0.000 2.309 36 Q HA 0.641 4.981 4.340 0.000 0.000 0.273 36 Q C -1.652 174.359 176.000 0.017 0.000 1.040 36 Q CA -1.026 54.809 55.803 0.053 0.000 0.834 36 Q CB 2.085 30.885 28.738 0.103 0.000 1.345 36 Q HN 0.121 nan 8.270 nan 0.000 0.414 37 V N 2.560 122.471 119.914 -0.005 0.000 2.834 37 V HA 0.367 4.487 4.120 0.000 0.000 0.301 37 V C -0.119 175.926 176.094 -0.082 0.000 1.066 37 V CA -0.593 61.689 62.300 -0.031 0.000 1.052 37 V CB 1.331 33.139 31.823 -0.024 0.000 1.021 37 V HN 0.711 nan 8.190 nan 0.000 0.480 38 K N 2.597 122.908 120.400 -0.149 0.000 2.316 38 K HA 0.322 4.642 4.320 0.000 0.000 0.267 38 K C -0.790 175.626 176.600 -0.307 0.000 1.025 38 K CA -0.572 55.533 56.287 -0.304 0.000 0.896 38 K CB 1.364 33.521 32.500 -0.572 0.000 1.124 38 K HN 0.732 nan 8.250 nan 0.000 0.451 39 D N 2.977 123.248 120.400 -0.216 0.000 2.351 39 D HA 0.031 4.671 4.640 0.000 0.000 0.251 39 D C 1.042 177.252 176.300 -0.150 0.000 1.137 39 D CA -0.517 53.397 54.000 -0.143 0.000 0.879 39 D CB 0.994 41.747 40.800 -0.079 0.000 1.181 39 D HN 0.265 nan 8.370 nan 0.000 0.448 40 L N 2.656 123.823 121.223 -0.094 0.000 2.376 40 L HA 0.227 4.567 4.340 0.000 0.000 0.219 40 L C 1.726 178.603 176.870 0.012 0.000 1.133 40 L CA 1.281 56.105 54.840 -0.027 0.000 0.816 40 L CB -1.252 40.807 42.059 0.000 0.000 0.933 40 L HN 0.378 nan 8.230 nan 0.000 0.449 41 A N -0.488 122.329 122.820 -0.005 0.000 2.035 41 A HA 0.094 4.414 4.320 0.000 0.000 0.208 41 A C 2.103 179.691 177.584 0.007 0.000 1.206 41 A CA 0.708 52.749 52.037 0.007 0.000 0.773 41 A CB -0.414 18.586 19.000 0.001 0.000 0.878 41 A HN 0.447 nan 8.150 nan 0.000 0.469 42 N N 0.277 118.973 118.700 -0.008 0.000 2.258 42 N HA -0.045 4.695 4.740 0.000 0.000 0.183 42 N C 0.918 176.436 175.510 0.012 0.000 1.029 42 N CA 1.873 54.920 53.050 -0.006 0.000 0.857 42 N CB -0.035 38.437 38.487 -0.025 0.000 1.008 42 N HN 0.383 nan 8.380 nan 0.000 0.433 43 D N -1.699 118.702 120.400 0.002 0.000 2.201 43 D HA 0.274 4.914 4.640 0.000 0.000 0.209 43 D C 0.903 177.330 176.300 0.212 0.000 0.961 43 D CA 1.290 55.337 54.000 0.079 0.000 0.861 43 D CB 0.083 40.856 40.800 -0.046 0.000 0.997 43 D HN 0.370 nan 8.370 nan 0.000 0.486 44 G N -0.558 108.348 108.800 0.175 0.000 2.151 44 G HA2 -0.094 3.866 3.960 0.000 0.000 0.140 44 G HA3 -0.094 3.866 3.960 0.000 0.000 0.140 44 G C -0.534 174.589 174.900 0.371 0.000 1.020 44 G CA -0.203 45.037 45.100 0.234 0.000 0.688 44 G HN 0.363 nan 8.290 nan 0.000 0.500 45 Y N -2.587 117.721 120.300 0.013 0.000 2.583 45 Y HA 0.715 5.265 4.550 0.000 0.000 0.330 45 Y C -0.605 175.307 175.900 0.020 0.000 1.185 45 Y CA -2.396 55.714 58.100 0.017 0.000 1.107 45 Y CB 0.524 38.996 38.460 0.020 0.000 1.344 45 Y HN 0.003 nan 8.280 nan 0.000 0.463 46 R N 2.452 122.969 120.500 0.028 0.000 2.351 46 R HA 0.704 5.044 4.340 0.000 0.000 0.321 46 R C -0.532 175.758 176.300 -0.018 0.000 1.182 46 R CA 0.555 56.633 56.100 -0.036 0.000 1.011 46 R CB -0.141 30.168 30.300 0.016 0.000 1.048 46 R HN 0.933 nan 8.270 nan 0.000 0.490 47 A N 3.331 126.060 122.820 -0.150 0.000 2.524 47 A HA 0.780 5.100 4.320 0.000 0.000 0.289 47 A C -1.148 176.416 177.584 -0.033 0.000 1.248 47 A CA -0.720 51.300 52.037 -0.030 0.000 0.712 47 A CB 1.863 20.887 19.000 0.040 0.000 1.312 47 A HN 0.599 nan 8.150 nan 0.000 0.441 48 I N -0.174 120.434 120.570 0.063 0.000 2.685 48 I HA 0.339 4.509 4.170 0.000 0.000 0.289 48 I C -1.152 175.026 176.117 0.102 0.000 1.292 48 I CA -0.154 61.186 61.300 0.067 0.000 1.050 48 I CB 1.803 39.855 38.000 0.087 0.000 1.301 48 I HN 0.844 nan 8.210 nan 0.000 0.425 49 Q N 7.082 126.912 119.800 0.050 0.000 2.278 49 Q HA 0.662 5.002 4.340 0.000 0.000 0.257 49 Q C -1.368 174.645 176.000 0.022 0.000 0.928 49 Q CA -0.573 55.241 55.803 0.018 0.000 0.932 49 Q CB 1.842 30.568 28.738 -0.021 0.000 1.221 49 Q HN 0.629 nan 8.270 nan 0.000 0.434 50 V N 0.634 120.579 119.914 0.052 0.000 3.119 50 V HA 0.851 4.971 4.120 0.000 0.000 0.311 50 V C -0.811 175.367 176.094 0.140 0.000 1.259 50 V CA -0.355 62.004 62.300 0.098 0.000 1.067 50 V CB 2.116 34.054 31.823 0.191 0.000 1.123 50 V HN 0.862 nan 8.190 nan 0.000 0.463 51 T N -0.730 113.941 114.554 0.195 0.000 2.739 51 T HA 0.649 4.999 4.350 0.000 0.000 0.303 51 T C -0.129 174.730 174.700 0.264 0.000 1.389 51 T CA 0.352 62.628 62.100 0.293 0.000 1.001 51 T CB 1.611 70.590 68.868 0.185 0.000 1.436 51 T HN 0.899 nan 8.240 nan 0.000 0.500 52 T N -0.694 114.032 114.554 0.288 0.000 3.367 52 T HA 0.303 4.653 4.350 0.000 0.000 0.273 52 T C 1.256 176.049 174.700 0.155 0.000 0.879 52 T CA 0.497 62.705 62.100 0.181 0.000 0.952 52 T CB -0.133 68.812 68.868 0.127 0.000 1.236 52 T HN 0.778 nan 8.240 nan 0.000 0.532 53 G N 1.321 110.239 108.800 0.196 0.000 2.394 53 G HA2 0.470 4.430 3.960 0.000 0.000 0.256 53 G HA3 0.470 4.430 3.960 0.000 0.000 0.256 53 G C -0.133 174.825 174.900 0.097 0.000 1.504 53 G CA 0.436 45.619 45.100 0.139 0.000 1.051 53 G HN 0.880 nan 8.290 nan 0.000 0.550 54 A N -1.525 121.332 122.820 0.063 0.000 2.480 54 A HA 0.484 4.804 4.320 0.000 0.000 0.302 54 A C -0.128 177.450 177.584 -0.009 0.000 1.151 54 A CA -0.584 51.467 52.037 0.022 0.000 0.907 54 A CB 0.586 19.600 19.000 0.023 0.000 1.487 54 A HN 0.350 nan 8.150 nan 0.000 0.396 55 K N 1.442 121.813 120.400 -0.049 0.000 2.397 55 K HA 0.018 4.338 4.320 0.000 0.000 0.265 55 K C 1.308 177.871 176.600 -0.062 0.000 0.982 55 K CA 0.397 56.643 56.287 -0.067 0.000 0.931 55 K CB 0.607 33.030 32.500 -0.129 0.000 0.943 55 K HN 0.812 nan 8.250 nan 0.000 0.501 56 K N 1.268 121.639 120.400 -0.048 0.000 2.616 56 K HA -0.021 4.299 4.320 0.000 0.000 0.192 56 K C 0.651 177.220 176.600 -0.052 0.000 1.031 56 K CA 0.981 57.245 56.287 -0.039 0.000 1.004 56 K CB -0.273 32.209 32.500 -0.029 0.000 0.810 56 K HN 0.548 nan 8.250 nan 0.000 0.497 57 A N 1.248 124.020 122.820 -0.079 0.000 2.790 57 A HA -0.301 4.019 4.320 0.000 0.000 0.277 57 A C 1.230 178.773 177.584 -0.067 0.000 1.435 57 A CA 1.637 53.621 52.037 -0.089 0.000 0.877 57 A CB -2.207 16.750 19.000 -0.072 0.000 1.007 57 A HN 0.853 nan 8.150 nan 0.000 0.613 58 N N -0.962 117.703 118.700 -0.059 0.000 2.782 58 N HA 0.040 4.780 4.740 0.000 0.000 0.244 58 N C 1.125 176.609 175.510 -0.043 0.000 1.029 58 N CA 0.394 53.418 53.050 -0.043 0.000 0.999 58 N CB 0.187 38.655 38.487 -0.031 0.000 1.634 58 N HN 0.557 nan 8.380 nan 0.000 0.478 59 R N 1.739 122.213 120.500 -0.043 0.000 2.541 59 R HA 0.144 4.484 4.340 0.000 0.000 0.245 59 R C -0.102 176.168 176.300 -0.050 0.000 1.154 59 R CA -0.105 55.972 56.100 -0.038 0.000 1.179 59 R CB -0.029 30.253 30.300 -0.030 0.000 1.189 59 R HN 0.160 nan 8.270 nan 0.000 0.526 60 V N -0.641 119.232 119.914 -0.068 0.000 2.368 60 V HA 0.200 4.320 4.120 0.000 0.000 0.266 60 V C 0.852 176.911 176.094 -0.058 0.000 1.045 60 V CA -1.060 61.186 62.300 -0.089 0.000 0.899 60 V CB 0.703 32.434 31.823 -0.153 0.000 1.006 60 V HN 0.180 nan 8.190 nan 0.000 0.470 61 T N 2.134 116.666 114.554 -0.037 0.000 2.795 61 T HA 0.205 4.555 4.350 0.000 0.000 0.314 61 T C 1.053 175.750 174.700 -0.005 0.000 1.069 61 T CA 0.108 62.199 62.100 -0.015 0.000 1.071 61 T CB 0.754 69.620 68.868 -0.003 0.000 0.988 61 T HN 0.614 nan 8.240 nan 0.000 0.543 62 K N 1.688 122.092 120.400 0.005 0.000 2.001 62 K HA 0.010 4.330 4.320 0.000 0.000 0.214 62 K C -0.512 176.115 176.600 0.045 0.000 1.050 62 K CA 1.611 57.908 56.287 0.017 0.000 0.934 62 K CB -1.598 30.912 32.500 0.016 0.000 0.718 62 K HN 0.522 nan 8.250 nan 0.000 0.443 63 P HA -0.126 nan 4.420 nan 0.000 0.220 63 P C 0.056 177.440 177.300 0.140 0.000 1.148 63 P CA 1.011 64.162 63.100 0.085 0.000 0.803 63 P CB 0.121 31.857 31.700 0.060 0.000 0.782 64 E N -1.462 118.797 120.200 0.098 0.000 2.335 64 E HA 0.145 4.495 4.350 0.000 0.000 0.191 64 E C 0.890 177.527 176.600 0.061 0.000 1.150 64 E CA 0.045 56.514 56.400 0.116 0.000 1.001 64 E CB -0.220 29.481 29.700 0.002 0.000 1.127 64 E HN 0.132 nan 8.360 nan 0.000 0.462 65 A N -1.536 121.399 122.820 0.191 0.000 1.519 65 A HA 0.171 4.491 4.320 0.000 0.000 0.210 65 A C 1.930 179.672 177.584 0.262 0.000 1.889 65 A CA 0.338 52.471 52.037 0.160 0.000 1.478 65 A CB -0.676 18.321 19.000 -0.004 0.000 1.432 65 A HN 0.331 nan 8.150 nan 0.000 0.340 66 G N -0.135 108.771 108.800 0.176 0.000 2.545 66 G HA2 -0.368 3.592 3.960 0.000 0.000 0.222 66 G HA3 -0.368 3.592 3.960 0.000 0.000 0.222 66 G C 1.490 176.495 174.900 0.175 0.000 1.126 66 G CA 1.848 47.030 45.100 0.136 0.000 0.754 66 G HN 0.656 nan 8.290 nan 0.000 0.583 67 H N 0.333 119.475 119.070 0.120 0.000 2.284 67 H HA 0.019 4.575 4.556 0.000 0.000 0.304 67 H C 2.405 177.748 175.328 0.024 0.000 1.069 67 H CA 1.226 57.290 56.048 0.027 0.000 1.327 67 H CB -0.586 29.140 29.762 -0.061 0.000 1.387 67 H HN 0.305 nan 8.280 nan 0.000 0.498 68 F N 1.237 121.335 119.950 0.245 0.000 2.043 68 F HA -0.243 4.284 4.527 0.000 0.000 0.297 68 F C 3.110 178.975 175.800 0.107 0.000 1.118 68 F CA 1.695 59.776 58.000 0.135 0.000 1.202 68 F CB -1.156 37.864 39.000 0.032 0.000 0.965 68 F HN 0.309 nan 8.300 nan 0.000 0.482 69 A N 0.030 123.023 122.820 0.287 0.000 1.892 69 A HA -0.278 4.042 4.320 0.000 0.000 0.218 69 A C 2.316 179.963 177.584 0.104 0.000 1.188 69 A CA 2.042 54.171 52.037 0.154 0.000 0.631 69 A CB -0.888 18.178 19.000 0.109 0.000 0.822 69 A HN 0.305 nan 8.150 nan 0.000 0.447 70 K N 0.065 120.517 120.400 0.086 0.000 2.286 70 K HA -0.079 4.241 4.320 0.000 0.000 0.203 70 K C 0.864 177.472 176.600 0.014 0.000 1.045 70 K CA 1.332 57.630 56.287 0.019 0.000 0.935 70 K CB -0.380 32.092 32.500 -0.047 0.000 0.737 70 K HN 0.529 nan 8.250 nan 0.000 0.460 71 A N -0.605 122.252 122.820 0.061 0.000 3.458 71 A HA 0.568 4.888 4.320 0.000 0.000 0.205 71 A C 0.249 177.883 177.584 0.082 0.000 1.060 71 A CA -0.083 51.988 52.037 0.057 0.000 0.829 71 A CB 0.068 19.109 19.000 0.067 0.000 1.419 71 A HN 0.140 nan 8.150 nan 0.000 0.644 72 G N 0.381 109.228 108.800 0.078 0.000 3.003 72 G HA2 0.413 4.373 3.960 0.000 0.000 0.266 72 G HA3 0.413 4.373 3.960 0.000 0.000 0.266 72 G C 0.322 175.299 174.900 0.127 0.000 0.755 72 G CA 0.393 45.545 45.100 0.087 0.000 2.061 72 G HN 1.007 nan 8.290 nan 0.000 0.599 73 V N 0.490 120.500 119.914 0.160 0.000 3.098 73 V HA 0.096 4.216 4.120 0.000 0.000 0.298 73 V C 1.013 177.219 176.094 0.187 0.000 1.200 73 V CA 1.494 63.937 62.300 0.238 0.000 1.321 73 V CB 1.363 33.296 31.823 0.183 0.000 0.947 73 V HN 0.803 nan 8.190 nan 0.000 0.513 74 E N 3.240 123.567 120.200 0.212 0.000 1.916 74 E HA 0.200 4.550 4.350 0.000 0.000 0.163 74 E C 0.070 176.697 176.600 0.046 0.000 0.816 74 E CA 0.692 57.160 56.400 0.114 0.000 1.258 74 E CB 0.103 29.879 29.700 0.126 0.000 2.604 74 E HN 1.897 nan 8.360 nan 0.000 0.627 75 A N -0.399 122.385 122.820 -0.061 0.000 6.507 75 A HA 0.180 4.500 4.320 0.000 0.000 0.242 75 A C 0.810 178.354 177.584 -0.066 0.000 2.201 75 A CA 1.354 53.112 52.037 -0.465 0.000 0.699 75 A CB -1.688 17.113 19.000 -0.331 0.000 0.971 75 A HN 1.387 nan 8.150 nan 0.000 0.369 76 G N -2.667 106.068 108.800 -0.109 0.000 2.320 76 G HA2 0.473 4.433 3.960 0.000 0.000 0.274 76 G HA3 0.473 4.433 3.960 0.000 0.000 0.274 76 G C 0.054 174.984 174.900 0.050 0.000 1.324 76 G CA 0.632 45.769 45.100 0.061 0.000 0.957 76 G HN 1.169 nan 8.290 nan 0.000 0.481 77 R N -0.224 120.344 120.500 0.113 0.000 2.088 77 R HA 0.441 4.781 4.340 0.000 0.000 0.195 77 R C 1.478 177.741 176.300 -0.062 0.000 1.137 77 R CA 1.123 57.270 56.100 0.078 0.000 1.057 77 R CB -0.681 29.767 30.300 0.246 0.000 0.748 77 R HN 0.858 nan 8.270 nan 0.000 0.511 78 G N -0.369 108.216 108.800 -0.358 0.000 2.816 78 G HA2 0.513 4.473 3.960 0.000 0.000 0.288 78 G HA3 0.513 4.473 3.960 0.000 0.000 0.288 78 G C -1.370 172.959 174.900 -0.952 0.000 1.334 78 G CA -0.690 44.002 45.100 -0.679 0.000 0.978 78 G HN -0.055 nan 8.290 nan 0.000 0.493 79 L N 0.397 121.119 121.223 -0.835 0.000 2.289 79 L HA 0.520 4.860 4.340 0.000 0.000 0.285 79 L C -0.845 175.584 176.870 -0.735 0.000 1.049 79 L CA -0.718 53.744 54.840 -0.630 0.000 0.804 79 L CB 1.029 42.811 42.059 -0.461 0.000 1.195 79 L HN 0.471 nan 8.230 nan 0.000 0.428 80 W N 1.824 123.016 121.300 -0.181 0.000 2.683 80 W HA 0.367 5.027 4.660 0.000 0.000 0.329 80 W C 0.305 176.619 176.519 -0.343 0.000 1.037 80 W CA -0.633 56.545 57.345 -0.277 0.000 1.232 80 W CB 2.135 31.373 29.460 -0.369 0.000 1.390 80 W HN 0.529 nan 8.180 nan 0.000 0.465 81 E N 0.941 121.092 120.200 -0.082 0.000 2.391 81 E HA 0.404 4.754 4.350 0.000 0.000 0.255 81 E C -1.239 175.268 176.600 -0.155 0.000 1.187 81 E CA 0.331 56.709 56.400 -0.037 0.000 0.941 81 E CB 0.524 30.265 29.700 0.068 0.000 1.010 81 E HN 0.116 nan 8.360 nan 0.000 0.458 82 F N 1.510 121.534 119.950 0.123 0.000 3.508 82 F HA 0.182 4.709 4.527 0.000 0.000 0.414 82 F C -0.836 175.013 175.800 0.081 0.000 1.119 82 F CA -0.702 57.353 58.000 0.092 0.000 1.383 82 F CB 0.427 39.468 39.000 0.069 0.000 2.460 82 F HN 0.258 nan 8.300 nan 0.000 0.737 83 R N 2.781 123.464 120.500 0.305 0.000 2.513 83 R HA 0.213 4.553 4.340 0.000 0.000 0.333 83 R C -0.433 175.949 176.300 0.137 0.000 0.925 83 R CA 0.092 56.319 56.100 0.211 0.000 1.072 83 R CB -0.282 30.131 30.300 0.187 0.000 0.914 83 R HN 0.425 nan 8.270 nan 0.000 0.408 84 L N 0.033 121.311 121.223 0.093 0.000 2.304 84 L HA 0.923 5.263 4.340 0.000 0.000 0.268 84 L C -0.051 176.835 176.870 0.027 0.000 1.010 84 L CA -1.306 53.556 54.840 0.036 0.000 0.813 84 L CB 1.260 43.324 42.059 0.008 0.000 1.315 84 L HN 0.475 nan 8.230 nan 0.000 0.445 85 A N 0.030 122.854 122.820 0.007 0.000 2.402 85 A HA 0.720 5.040 4.320 0.000 0.000 0.291 85 A C -0.457 177.123 177.584 -0.006 0.000 1.051 85 A CA -0.378 51.663 52.037 0.007 0.000 0.716 85 A CB 0.731 19.739 19.000 0.013 0.000 1.223 85 A HN 0.746 nan 8.150 nan 0.000 0.425 86 E N 0.362 120.559 120.200 -0.006 0.000 2.269 86 E HA -0.210 4.140 4.350 0.000 0.000 0.223 86 E C 0.385 176.971 176.600 -0.024 0.000 1.244 86 E CA 1.609 58.003 56.400 -0.011 0.000 0.713 86 E CB -1.640 28.056 29.700 -0.007 0.000 1.178 86 E HN 1.554 nan 8.360 nan 0.000 0.370 87 G N 1.039 109.819 108.800 -0.035 0.000 3.582 87 G HA2 0.367 4.327 3.960 0.000 0.000 0.302 87 G HA3 0.367 4.327 3.960 0.000 0.000 0.302 87 G C -0.481 174.371 174.900 -0.079 0.000 1.418 87 G CA -0.768 44.297 45.100 -0.060 0.000 0.718 87 G HN -0.063 nan 8.290 nan 0.000 0.479 88 E N 0.791 120.948 120.200 -0.072 0.000 2.452 88 E HA 0.344 4.694 4.350 0.000 0.000 0.261 88 E C 0.034 176.530 176.600 -0.174 0.000 0.987 88 E CA 0.406 56.760 56.400 -0.077 0.000 0.926 88 E CB 1.064 30.749 29.700 -0.025 0.000 0.934 88 E HN 0.380 nan 8.360 nan 0.000 0.452 89 E N 1.589 121.695 120.200 -0.156 0.000 2.199 89 E HA 0.299 4.649 4.350 0.000 0.000 0.269 89 E C -1.137 175.394 176.600 -0.115 0.000 0.899 89 E CA -0.795 55.448 56.400 -0.261 0.000 0.772 89 E CB 0.530 30.139 29.700 -0.152 0.000 1.155 89 E HN 0.227 nan 8.360 nan 0.000 0.408 90 F N 2.902 122.849 119.950 -0.005 0.000 2.519 90 F HA -0.004 4.523 4.527 0.000 0.000 0.381 90 F C 2.073 177.873 175.800 -0.000 0.000 1.076 90 F CA 0.221 58.219 58.000 -0.003 0.000 1.095 90 F CB -0.746 38.253 39.000 -0.002 0.000 1.046 90 F HN 0.556 nan 8.300 nan 0.000 0.559 91 T N 2.828 117.484 114.554 0.169 0.000 2.176 91 T HA -0.300 4.050 4.350 0.000 0.000 0.197 91 T C 1.179 175.933 174.700 0.089 0.000 1.683 91 T CA 1.809 63.963 62.100 0.091 0.000 1.094 91 T CB -0.471 68.433 68.868 0.061 0.000 0.846 91 T HN 0.417 nan 8.240 nan 0.000 0.404 92 V N 1.982 121.947 119.914 0.085 0.000 2.992 92 V HA 0.277 4.397 4.120 0.000 0.000 0.294 92 V C 1.296 177.445 176.094 0.091 0.000 1.254 92 V CA 0.336 62.681 62.300 0.076 0.000 1.359 92 V CB -0.260 31.601 31.823 0.063 0.000 0.914 92 V HN 0.917 nan 8.190 nan 0.000 0.519 93 G N 4.725 113.572 108.800 0.079 0.000 2.279 93 G HA2 -0.134 3.826 3.960 0.000 0.000 0.285 93 G HA3 -0.134 3.826 3.960 0.000 0.000 0.285 93 G C 0.521 175.474 174.900 0.089 0.000 0.910 93 G CA 0.742 45.889 45.100 0.079 0.000 1.477 93 G HN 1.045 nan 8.290 nan 0.000 0.385 94 Q N 1.982 121.840 119.800 0.097 0.000 2.436 94 Q HA -0.044 4.296 4.340 0.000 0.000 0.209 94 Q C 1.575 177.619 176.000 0.073 0.000 0.965 94 Q CA 0.720 56.594 55.803 0.118 0.000 0.910 94 Q CB -0.124 28.670 28.738 0.094 0.000 0.980 94 Q HN 1.085 nan 8.270 nan 0.000 0.491 95 S N 0.085 115.819 115.700 0.057 0.000 3.275 95 S HA -0.180 4.290 4.470 0.000 0.000 0.385 95 S C -0.053 174.555 174.600 0.013 0.000 0.887 95 S CA 0.517 58.742 58.200 0.042 0.000 1.346 95 S CB -2.648 60.580 63.200 0.047 0.000 0.955 95 S HN 0.445 nan 8.310 nan 0.000 0.587 96 I N 0.118 120.681 120.570 -0.012 0.000 2.301 96 I HA 0.622 4.792 4.170 0.000 0.000 0.292 96 I C 0.738 176.807 176.117 -0.080 0.000 1.046 96 I CA -0.607 60.656 61.300 -0.062 0.000 1.282 96 I CB 1.175 39.111 38.000 -0.105 0.000 1.409 96 I HN 0.507 nan 8.210 nan 0.000 0.484 97 S N 4.337 119.990 115.700 -0.078 0.000 2.641 97 S HA 0.241 4.711 4.470 0.000 0.000 0.261 97 S C 1.445 175.953 174.600 -0.153 0.000 1.257 97 S CA -0.576 57.577 58.200 -0.079 0.000 0.983 97 S CB 1.364 64.539 63.200 -0.042 0.000 0.990 97 S HN 0.532 nan 8.310 nan 0.000 0.572 98 V N 2.014 121.861 119.914 -0.112 0.000 2.660 98 V HA -0.196 3.924 4.120 0.000 0.000 0.257 98 V C 2.297 178.295 176.094 -0.161 0.000 1.088 98 V CA 2.267 64.489 62.300 -0.129 0.000 1.106 98 V CB -1.928 29.911 31.823 0.027 0.000 0.686 98 V HN 0.936 nan 8.190 nan 0.000 0.481 99 E N 1.356 121.491 120.200 -0.108 0.000 2.233 99 E HA -0.273 4.077 4.350 0.000 0.000 0.199 99 E C 1.980 178.501 176.600 -0.131 0.000 1.004 99 E CA 1.577 57.930 56.400 -0.078 0.000 0.819 99 E CB -0.937 28.728 29.700 -0.058 0.000 0.738 99 E HN 0.459 nan 8.360 nan 0.000 0.478 100 L N 0.268 121.323 121.223 -0.280 0.000 2.051 100 L HA -0.108 4.232 4.340 0.000 0.000 0.214 100 L C 0.531 177.261 176.870 -0.233 0.000 1.076 100 L CA 1.679 56.307 54.840 -0.354 0.000 0.758 100 L CB -0.675 41.007 42.059 -0.628 0.000 0.890 100 L HN 0.156 nan 8.230 nan 0.000 0.433 101 F N -1.536 118.383 119.950 -0.052 0.000 2.399 101 F HA 0.428 4.955 4.527 0.000 0.000 0.342 101 F C 0.851 176.630 175.800 -0.034 0.000 1.106 101 F CA -0.161 57.810 58.000 -0.047 0.000 1.196 101 F CB 1.144 40.116 39.000 -0.047 0.000 1.163 101 F HN 0.152 nan 8.300 nan 0.000 0.547 102 A N 1.193 124.113 122.820 0.166 0.000 3.036 102 A HA 0.044 4.364 4.320 0.000 0.000 0.120 102 A C 0.214 177.829 177.584 0.051 0.000 1.402 102 A CA -0.370 51.715 52.037 0.080 0.000 1.949 102 A CB -0.485 18.543 19.000 0.047 0.000 1.896 102 A HN 0.496 nan 8.150 nan 0.000 0.832 103 D N 1.638 122.062 120.400 0.041 0.000 2.663 103 D HA 0.346 4.986 4.640 0.000 0.000 0.243 103 D C -0.246 176.067 176.300 0.022 0.000 1.218 103 D CA 1.062 55.076 54.000 0.023 0.000 0.846 103 D CB 0.109 40.918 40.800 0.015 0.000 1.014 103 D HN 0.646 nan 8.370 nan 0.000 0.476 104 V N -1.457 118.473 119.914 0.027 0.000 2.439 104 V HA 0.342 4.462 4.120 0.000 0.000 0.277 104 V C 0.651 176.723 176.094 -0.037 0.000 1.008 104 V CA -1.021 61.281 62.300 0.003 0.000 0.846 104 V CB 1.640 33.483 31.823 0.033 0.000 1.031 104 V HN -0.245 nan 8.190 nan 0.000 0.441 105 K N 2.113 122.489 120.400 -0.040 0.000 2.476 105 K HA 0.247 4.567 4.320 0.000 0.000 0.196 105 K C 1.168 177.723 176.600 -0.075 0.000 1.025 105 K CA 0.364 56.620 56.287 -0.052 0.000 1.138 105 K CB 0.098 32.577 32.500 -0.035 0.000 0.860 105 K HN 0.752 nan 8.250 nan 0.000 0.515 106 K N -0.464 119.880 120.400 -0.093 0.000 2.118 106 K HA 0.222 4.542 4.320 0.000 0.000 0.204 106 K C -0.145 176.362 176.600 -0.154 0.000 1.049 106 K CA 0.483 56.707 56.287 -0.105 0.000 1.016 106 K CB -0.082 32.363 32.500 -0.091 0.000 1.204 106 K HN -0.154 nan 8.250 nan 0.000 0.456 107 V N 0.401 120.183 119.914 -0.219 0.000 3.411 107 V HA -0.191 3.929 4.120 0.000 0.000 0.490 107 V C -0.241 175.750 176.094 -0.171 0.000 0.682 107 V CA 0.680 62.812 62.300 -0.281 0.000 2.036 107 V CB -0.347 31.306 31.823 -0.283 0.000 2.478 107 V HN 0.680 nan 8.190 nan 0.000 0.504 108 D N -0.011 120.295 120.400 -0.157 0.000 3.195 108 D HA 0.505 5.145 4.640 0.000 0.000 0.245 108 D C 0.021 176.277 176.300 -0.074 0.000 1.462 108 D CA 1.445 55.392 54.000 -0.088 0.000 1.259 108 D CB 0.924 41.692 40.800 -0.053 0.000 1.199 108 D HN 1.261 nan 8.370 nan 0.000 0.345 109 V N 0.685 120.558 119.914 -0.068 0.000 3.436 109 V HA -0.117 4.003 4.120 0.000 0.000 0.491 109 V C -0.966 175.107 176.094 -0.036 0.000 0.682 109 V CA 0.534 62.801 62.300 -0.054 0.000 2.037 109 V CB -1.151 30.635 31.823 -0.062 0.000 2.477 109 V HN 0.342 nan 8.190 nan 0.000 0.505 110 T N 4.364 118.900 114.554 -0.031 0.000 3.298 110 T HA 0.561 4.911 4.350 0.000 0.000 0.318 110 T C 0.597 175.277 174.700 -0.033 0.000 1.165 110 T CA 0.136 62.221 62.100 -0.024 0.000 1.557 110 T CB 1.139 70.002 68.868 -0.007 0.000 0.898 110 T HN 1.342 nan 8.240 nan 0.000 0.585 111 G N 1.426 110.205 108.800 -0.034 0.000 2.514 111 G HA2 0.378 4.338 3.960 0.000 0.000 0.245 111 G HA3 0.378 4.338 3.960 0.000 0.000 0.245 111 G C 0.873 175.760 174.900 -0.020 0.000 1.488 111 G CA -0.026 45.054 45.100 -0.033 0.000 1.063 111 G HN 0.438 nan 8.290 nan 0.000 0.557 112 T N -1.023 113.522 114.554 -0.015 0.000 3.139 112 T HA 0.400 4.750 4.350 0.000 0.000 0.226 112 T C 0.758 175.444 174.700 -0.024 0.000 1.010 112 T CA 1.253 63.346 62.100 -0.011 0.000 1.487 112 T CB -0.229 68.637 68.868 -0.004 0.000 1.204 112 T HN 0.928 nan 8.240 nan 0.000 0.437 113 S N -0.924 114.759 115.700 -0.029 0.000 2.710 113 S HA 0.154 4.624 4.470 0.000 0.000 0.274 113 S C 0.210 174.785 174.600 -0.042 0.000 1.029 113 S CA -0.219 57.956 58.200 -0.042 0.000 0.864 113 S CB 0.451 63.617 63.200 -0.057 0.000 1.103 113 S HN 0.484 nan 8.310 nan 0.000 0.460 114 K N 1.419 121.790 120.400 -0.048 0.000 2.160 114 K HA 0.128 4.448 4.320 0.000 0.000 0.206 114 K C 1.234 177.804 176.600 -0.050 0.000 1.047 114 K CA 1.274 57.538 56.287 -0.039 0.000 0.930 114 K CB -1.097 31.381 32.500 -0.037 0.000 0.720 114 K HN 1.886 nan 8.250 nan 0.000 0.450 115 G N 2.506 111.255 108.800 -0.086 0.000 2.370 115 G HA2 -0.239 3.721 3.960 0.000 0.000 0.295 115 G HA3 -0.239 3.721 3.960 0.000 0.000 0.295 115 G C 0.390 175.194 174.900 -0.159 0.000 1.045 115 G CA 0.366 45.400 45.100 -0.110 0.000 1.199 115 G HN 0.236 nan 8.290 nan 0.000 0.513 116 K N 0.222 120.444 120.400 -0.296 0.000 1.975 116 K HA 0.205 4.525 4.320 0.000 0.000 0.210 116 K C 2.376 178.384 176.600 -0.985 0.000 1.041 116 K CA 1.883 57.796 56.287 -0.624 0.000 0.942 116 K CB -0.590 31.409 32.500 -0.835 0.000 0.729 116 K HN 1.591 nan 8.250 nan 0.000 0.439 117 G N 0.633 108.894 108.800 -0.897 0.000 4.013 117 G HA2 -0.358 3.602 3.960 0.000 0.000 0.255 117 G HA3 -0.358 3.602 3.960 0.000 0.000 0.255 117 G C 1.172 175.749 174.900 -0.538 0.000 1.765 117 G CA 0.371 45.135 45.100 -0.561 0.000 1.396 117 G HN 0.199 nan 8.290 nan 0.000 0.605 118 F N 1.071 121.002 119.950 -0.030 0.000 2.115 118 F HA 0.107 4.634 4.527 0.000 0.000 0.279 118 F C 2.224 178.005 175.800 -0.032 0.000 1.092 118 F CA 2.898 60.882 58.000 -0.027 0.000 1.346 118 F CB -1.418 37.568 39.000 -0.024 0.000 0.919 118 F HN 2.329 nan 8.300 nan 0.000 0.505 119 A N -0.172 122.653 122.820 0.008 0.000 5.858 119 A HA 0.358 4.678 4.320 0.000 0.000 0.227 119 A C 0.753 178.378 177.584 0.068 0.000 2.391 119 A CA 0.273 52.296 52.037 -0.022 0.000 0.701 119 A CB -1.974 17.000 19.000 -0.044 0.000 0.868 119 A HN 2.894 nan 8.150 nan 0.000 0.333 120 G N -2.739 106.077 108.800 0.026 0.000 2.785 120 G HA2 0.523 4.483 3.960 0.000 0.000 0.686 120 G HA3 0.523 4.483 3.960 0.000 0.000 0.686 120 G C 0.658 175.555 174.900 -0.005 0.000 1.155 120 G CA 0.690 45.807 45.100 0.029 0.000 0.760 120 G HN 3.050 nan 8.290 nan 0.000 0.624 121 T N -1.352 113.162 114.554 -0.067 0.000 2.589 121 T HA 0.452 4.802 4.350 0.000 0.000 0.342 121 T C 1.765 176.438 174.700 -0.046 0.000 1.044 121 T CA 1.564 63.541 62.100 -0.206 0.000 1.020 121 T CB 0.740 69.184 68.868 -0.707 0.000 1.070 121 T HN 2.331 nan 8.240 nan 0.000 0.524 122 V N -1.999 117.931 119.914 0.026 0.000 1.622 122 V HA -0.248 3.872 4.120 0.000 0.000 0.058 122 V C 1.701 177.846 176.094 0.084 0.000 1.153 122 V CA 2.292 64.666 62.300 0.124 0.000 1.954 122 V CB -1.695 30.196 31.823 0.114 0.000 1.657 122 V HN 1.007 nan 8.190 nan 0.000 0.864 123 K N 0.100 120.524 120.400 0.040 0.000 2.446 123 K HA 0.254 4.574 4.320 0.000 0.000 0.238 123 K C 1.693 178.253 176.600 -0.066 0.000 1.193 123 K CA 0.862 57.159 56.287 0.016 0.000 0.782 123 K CB -0.032 32.495 32.500 0.044 0.000 1.506 123 K HN 0.671 nan 8.250 nan 0.000 0.417 124 R N -0.727 119.655 120.500 -0.196 0.000 2.346 124 R HA 0.074 4.414 4.340 0.000 0.000 0.225 124 R C 0.576 176.455 176.300 -0.702 0.000 0.987 124 R CA 0.576 56.398 56.100 -0.464 0.000 1.106 124 R CB -0.280 29.651 30.300 -0.614 0.000 1.090 124 R HN 0.261 nan 8.270 nan 0.000 0.502 125 W N -0.419 120.846 121.300 -0.059 0.000 1.868 125 W HA 0.296 4.956 4.660 -0.000 0.000 0.203 125 W C -0.574 176.021 176.519 0.126 0.000 0.857 125 W CA -0.853 56.480 57.345 -0.019 0.000 0.992 125 W CB 0.635 29.946 29.460 -0.248 0.000 0.847 125 W HN 0.072 nan 8.180 nan 0.000 0.579 126 N N 1.151 120.027 118.700 0.293 0.000 2.671 126 N HA -0.213 4.527 4.740 0.000 0.000 0.261 126 N C -0.255 175.508 175.510 0.421 0.000 1.053 126 N CA 0.244 53.459 53.050 0.273 0.000 0.732 126 N CB -1.168 37.440 38.487 0.203 0.000 0.887 126 N HN 0.115 nan 8.380 nan 0.000 0.546 127 F N 0.028 120.060 119.950 0.136 0.000 2.234 127 F HA 0.383 4.910 4.527 -0.000 0.000 0.292 127 F C 1.454 177.295 175.800 0.068 0.000 1.187 127 F CA -0.771 57.286 58.000 0.095 0.000 1.128 127 F CB 0.539 39.594 39.000 0.092 0.000 1.507 127 F HN -0.017 nan 8.300 nan 0.000 0.512 128 R N 0.227 120.834 120.500 0.179 0.000 2.229 128 R HA 0.233 4.573 4.340 0.000 0.000 0.328 128 R C -0.852 175.517 176.300 0.116 0.000 1.009 128 R CA -0.313 55.843 56.100 0.095 0.000 0.864 128 R CB 1.138 31.444 30.300 0.009 0.000 1.085 128 R HN 0.338 nan 8.270 nan 0.000 0.453 129 T N 4.711 119.327 114.554 0.102 0.000 2.754 129 T HA 0.025 4.375 4.350 0.000 0.000 0.282 129 T C 0.336 175.082 174.700 0.075 0.000 0.923 129 T CA 0.013 62.170 62.100 0.095 0.000 1.164 129 T CB 0.050 68.963 68.868 0.076 0.000 0.873 129 T HN 0.358 nan 8.240 nan 0.000 0.537 130 Q N 2.247 122.098 119.800 0.085 0.000 2.700 130 Q HA 0.003 4.343 4.340 0.000 0.000 0.232 130 Q C 0.032 176.070 176.000 0.063 0.000 1.110 130 Q CA -0.165 55.682 55.803 0.073 0.000 1.026 130 Q CB 0.265 29.054 28.738 0.085 0.000 1.311 130 Q HN 0.667 nan 8.270 nan 0.000 0.583 131 D N -0.024 120.413 120.400 0.061 0.000 2.520 131 D HA 0.072 4.712 4.640 0.000 0.000 0.243 131 D C 0.240 176.543 176.300 0.005 0.000 1.160 131 D CA 0.414 54.445 54.000 0.053 0.000 0.877 131 D CB 0.412 41.266 40.800 0.090 0.000 1.150 131 D HN 0.555 nan 8.370 nan 0.000 0.494 132 A N 2.451 125.235 122.820 -0.059 0.000 2.021 132 A HA 0.050 4.370 4.320 0.000 0.000 0.216 132 A C 1.391 178.796 177.584 -0.298 0.000 1.163 132 A CA 0.979 52.901 52.037 -0.193 0.000 0.676 132 A CB 0.119 19.031 19.000 -0.147 0.000 0.818 132 A HN 0.566 nan 8.150 nan 0.000 0.453 133 T N -2.697 111.732 114.554 -0.209 0.000 2.735 133 T HA 0.469 4.819 4.350 0.000 0.000 0.262 133 T C -0.711 173.906 174.700 -0.138 0.000 0.955 133 T CA -0.229 61.714 62.100 -0.263 0.000 1.022 133 T CB 0.288 68.904 68.868 -0.420 0.000 1.455 133 T HN 0.411 nan 8.240 nan 0.000 0.583 134 H N 0.082 119.134 119.070 -0.029 0.000 2.794 134 H HA -0.168 4.388 4.556 0.000 0.000 0.324 134 H C 1.070 176.400 175.328 0.003 0.000 1.037 134 H CA 1.363 57.405 56.048 -0.010 0.000 1.062 134 H CB -1.674 28.084 29.762 -0.008 0.000 1.622 134 H HN 1.312 nan 8.280 nan 0.000 0.371 135 G N 2.337 111.196 108.800 0.098 0.000 2.629 135 G HA2 -0.430 3.530 3.960 0.000 0.000 0.313 135 G HA3 -0.430 3.530 3.960 0.000 0.000 0.313 135 G C 0.238 175.196 174.900 0.095 0.000 1.217 135 G CA 1.482 46.632 45.100 0.083 0.000 0.994 135 G HN 1.481 nan 8.290 nan 0.000 0.549 136 N N -0.997 117.762 118.700 0.099 0.000 2.394 136 N HA -0.014 4.726 4.740 0.000 0.000 0.288 136 N C -0.372 175.232 175.510 0.157 0.000 1.501 136 N CA 1.335 54.458 53.050 0.121 0.000 0.707 136 N CB -0.825 37.742 38.487 0.134 0.000 0.936 136 N HN 1.245 nan 8.380 nan 0.000 0.475 137 S N 4.513 120.271 115.700 0.097 0.000 2.508 137 S HA 0.497 4.967 4.470 0.000 0.000 0.284 137 S C 0.338 174.944 174.600 0.009 0.000 1.192 137 S CA -0.830 57.404 58.200 0.057 0.000 1.070 137 S CB 1.266 64.487 63.200 0.035 0.000 1.004 137 S HN 0.605 nan 8.310 nan 0.000 0.493 138 L N 1.369 122.544 121.223 -0.081 0.000 3.833 138 L HA -0.189 4.151 4.340 0.000 0.000 0.447 138 L C 0.487 177.322 176.870 -0.058 0.000 1.213 138 L CA 0.703 55.473 54.840 -0.117 0.000 0.801 138 L CB -3.239 38.785 42.059 -0.058 0.000 1.676 138 L HN 0.816 nan 8.230 nan 0.000 0.883 139 S N -2.559 113.129 115.700 -0.021 0.000 3.088 139 S HA 0.184 4.654 4.470 0.000 0.000 0.249 139 S C 1.196 175.901 174.600 0.175 0.000 0.877 139 S CA -0.476 57.767 58.200 0.071 0.000 1.184 139 S CB 0.172 63.420 63.200 0.081 0.000 1.170 139 S HN 0.494 nan 8.310 nan 0.000 0.603 140 H N 2.932 122.021 119.070 0.031 0.000 2.460 140 H HA -0.042 4.514 4.556 0.000 0.000 0.297 140 H C 0.942 176.293 175.328 0.038 0.000 1.103 140 H CA 1.409 57.474 56.048 0.029 0.000 1.292 140 H CB 0.012 29.785 29.762 0.019 0.000 1.376 140 H HN 0.594 nan 8.280 nan 0.000 0.531 141 R N -1.484 119.116 120.500 0.165 0.000 2.983 141 R HA 0.481 4.821 4.340 0.000 0.000 0.290 141 R C -1.692 174.671 176.300 0.105 0.000 1.327 141 R CA -0.461 55.714 56.100 0.125 0.000 1.062 141 R CB 0.188 30.555 30.300 0.112 0.000 1.307 141 R HN 0.015 nan 8.270 nan 0.000 0.389 142 V N -0.906 119.079 119.914 0.119 0.000 3.232 142 V HA 0.666 4.786 4.120 0.000 0.000 0.303 142 V C -2.159 174.039 176.094 0.174 0.000 1.311 142 V CA -1.948 60.421 62.300 0.115 0.000 1.061 142 V CB 1.496 33.368 31.823 0.082 0.000 1.085 142 V HN 0.394 nan 8.190 nan 0.000 0.447 143 P HA 0.256 nan 4.420 nan 0.000 0.203 143 P C 0.568 178.003 177.300 0.225 0.000 0.967 143 P CA 2.226 65.513 63.100 0.311 0.000 0.946 143 P CB -0.417 31.411 31.700 0.213 0.000 0.690 144 G N -1.652 107.232 108.800 0.140 0.000 3.226 144 G HA2 0.152 4.112 3.960 0.000 0.000 0.685 144 G HA3 0.152 4.112 3.960 0.000 0.000 0.685 144 G C -0.272 174.660 174.900 0.053 0.000 1.207 144 G CA -0.323 44.824 45.100 0.078 0.000 0.877 144 G HN 0.445 nan 8.290 nan 0.000 0.585 145 S N 0.711 116.435 115.700 0.039 0.000 3.691 145 S HA -0.236 4.234 4.470 0.000 0.000 0.273 145 S C 2.006 176.628 174.600 0.035 0.000 0.803 145 S CA 1.420 59.637 58.200 0.029 0.000 1.363 145 S CB -1.226 61.981 63.200 0.013 0.000 1.509 145 S HN 1.929 nan 8.310 nan 0.000 0.442 146 I N 2.706 123.305 120.570 0.048 0.000 2.113 146 I HA 0.172 4.342 4.170 0.000 0.000 0.238 146 I C 1.690 177.846 176.117 0.064 0.000 1.070 146 I CA 1.055 62.390 61.300 0.058 0.000 1.332 146 I CB -1.144 36.888 38.000 0.053 0.000 1.044 146 I HN 0.597 nan 8.210 nan 0.000 0.402 147 G N -0.226 108.610 108.800 0.060 0.000 2.857 147 G HA2 0.453 4.413 3.960 0.000 0.000 0.217 147 G HA3 0.453 4.413 3.960 0.000 0.000 0.217 147 G C 0.147 175.097 174.900 0.083 0.000 1.357 147 G CA -0.232 44.924 45.100 0.093 0.000 1.033 147 G HN 0.324 nan 8.290 nan 0.000 0.571 148 Q N -0.974 118.885 119.800 0.099 0.000 2.429 148 Q HA 0.306 4.646 4.340 0.000 0.000 0.230 148 Q C 0.349 176.373 176.000 0.040 0.000 0.970 148 Q CA -0.034 55.814 55.803 0.075 0.000 0.778 148 Q CB 0.027 28.832 28.738 0.112 0.000 2.016 148 Q HN 0.497 nan 8.270 nan 0.000 0.543 149 N N -1.023 117.697 118.700 0.034 0.000 3.662 149 N HA 0.029 4.769 4.740 0.000 0.000 0.343 149 N C 0.775 176.285 175.510 0.001 0.000 1.583 149 N CA -0.225 52.833 53.050 0.013 0.000 0.710 149 N CB 0.641 39.136 38.487 0.014 0.000 2.746 149 N HN 0.218 nan 8.380 nan 0.000 0.577 150 Q N 0.333 120.132 119.800 -0.001 0.000 1.956 150 Q HA -0.145 4.195 4.340 0.000 0.000 0.208 150 Q C 1.245 177.241 176.000 -0.008 0.000 0.998 150 Q CA 3.243 59.041 55.803 -0.008 0.000 0.855 150 Q CB -0.506 28.230 28.738 -0.004 0.000 0.928 150 Q HN 0.702 nan 8.270 nan 0.000 0.418 151 T N 1.290 115.848 114.554 0.006 0.000 2.624 151 T HA -0.191 4.159 4.350 0.000 0.000 0.266 151 T C -0.831 173.878 174.700 0.015 0.000 1.050 151 T CA 2.061 64.170 62.100 0.014 0.000 1.163 151 T CB -1.418 67.466 68.868 0.028 0.000 0.861 151 T HN 0.420 nan 8.240 nan 0.000 0.443 152 P HA 0.066 nan 4.420 nan 0.000 0.218 152 P C 1.416 178.636 177.300 -0.134 0.000 1.149 152 P CA 1.642 64.744 63.100 0.003 0.000 0.817 152 P CB -0.429 31.310 31.700 0.064 0.000 0.785 153 G N -0.924 107.817 108.800 -0.098 0.000 3.909 153 G HA2 -0.275 3.685 3.960 0.000 0.000 0.218 153 G HA3 -0.275 3.685 3.960 0.000 0.000 0.218 153 G C 0.556 175.372 174.900 -0.141 0.000 1.404 153 G CA 0.960 45.993 45.100 -0.111 0.000 0.905 153 G HN 0.621 nan 8.290 nan 0.000 0.589 154 K N -0.501 119.754 120.400 -0.242 0.000 1.790 154 K HA 0.739 5.059 4.320 0.000 0.000 0.263 154 K C -0.698 175.714 176.600 -0.314 0.000 0.838 154 K CA 0.155 56.307 56.287 -0.224 0.000 0.662 154 K CB 0.448 32.833 32.500 -0.192 0.000 2.216 154 K HN 0.893 nan 8.250 nan 0.000 0.769 155 V N 2.040 121.803 119.914 -0.251 0.000 2.350 155 V HA 0.395 4.515 4.120 0.000 0.000 0.285 155 V C -0.491 175.505 176.094 -0.163 0.000 1.014 155 V CA -0.861 61.338 62.300 -0.168 0.000 0.831 155 V CB 0.186 31.990 31.823 -0.031 0.000 1.000 155 V HN 0.486 nan 8.190 nan 0.000 0.433 156 F N 2.506 122.448 119.950 -0.014 0.000 2.623 156 F HA 0.078 4.605 4.527 0.000 0.000 0.383 156 F C 1.281 177.072 175.800 -0.014 0.000 1.077 156 F CA -0.023 57.968 58.000 -0.014 0.000 1.268 156 F CB 0.123 39.112 39.000 -0.019 0.000 1.053 156 F HN 0.387 nan 8.300 nan 0.000 0.571 157 K N 2.561 123.041 120.400 0.134 0.000 2.453 157 K HA 0.259 4.579 4.320 0.000 0.000 0.280 157 K C 1.001 177.652 176.600 0.084 0.000 1.045 157 K CA 0.846 57.183 56.287 0.083 0.000 1.059 157 K CB 0.016 32.552 32.500 0.061 0.000 0.901 157 K HN 0.998 nan 8.250 nan 0.000 0.475 158 G N 2.316 111.151 108.800 0.058 0.000 2.545 158 G HA2 -0.202 3.758 3.960 0.000 0.000 0.195 158 G HA3 -0.202 3.758 3.960 0.000 0.000 0.195 158 G C -0.102 174.774 174.900 -0.042 0.000 1.009 158 G CA -0.708 44.408 45.100 0.027 0.000 0.703 158 G HN 0.450 nan 8.290 nan 0.000 0.479 159 K N 2.430 122.824 120.400 -0.010 0.000 2.272 159 K HA -0.021 4.299 4.320 0.000 0.000 0.259 159 K C 0.358 176.871 176.600 -0.145 0.000 1.280 159 K CA 0.549 56.808 56.287 -0.047 0.000 1.275 159 K CB -0.327 32.193 32.500 0.032 0.000 0.800 159 K HN 0.535 nan 8.250 nan 0.000 0.484 160 K N 4.646 124.807 120.400 -0.399 0.000 2.405 160 K HA -0.101 4.219 4.320 0.000 0.000 0.273 160 K C 0.557 176.878 176.600 -0.466 0.000 1.116 160 K CA 0.732 56.477 56.287 -0.904 0.000 1.155 160 K CB -0.103 31.221 32.500 -1.959 0.000 0.858 160 K HN 0.486 nan 8.250 nan 0.000 0.477 161 M N 0.774 120.306 119.600 -0.113 0.000 2.197 161 M HA 0.496 4.976 4.480 0.000 0.000 0.226 161 M C -0.597 175.780 176.300 0.129 0.000 0.970 161 M CA -0.689 54.611 55.300 -0.001 0.000 1.036 161 M CB 1.349 33.961 32.600 0.019 0.000 2.437 161 M HN 0.624 nan 8.290 nan 0.000 0.432 162 A N 1.467 124.392 122.820 0.174 0.000 6.484 162 A HA 0.271 4.591 4.320 0.000 0.000 0.261 162 A C 0.479 178.138 177.584 0.124 0.000 2.084 162 A CA 0.669 52.776 52.037 0.118 0.000 0.721 162 A CB -1.989 17.046 19.000 0.058 0.000 1.059 162 A HN 2.964 nan 8.150 nan 0.000 0.382 163 G N -2.202 106.617 108.800 0.031 0.000 2.764 163 G HA2 0.546 4.506 3.960 0.000 0.000 0.678 163 G HA3 0.546 4.506 3.960 0.000 0.000 0.678 163 G C -0.572 174.277 174.900 -0.085 0.000 1.341 163 G CA 0.718 45.818 45.100 0.000 0.000 0.836 163 G HN 2.489 nan 8.290 nan 0.000 0.632 164 Q N 0.953 120.700 119.800 -0.088 0.000 3.251 164 Q HA 0.119 4.459 4.340 0.000 0.000 0.380 164 Q C 0.481 176.357 176.000 -0.206 0.000 1.047 164 Q CA 1.084 56.799 55.803 -0.146 0.000 1.231 164 Q CB 0.128 28.802 28.738 -0.107 0.000 1.012 164 Q HN 0.817 nan 8.270 nan 0.000 0.438 165 M N 4.980 124.402 119.600 -0.296 0.000 2.066 165 M HA 0.581 5.061 4.480 0.000 0.000 0.340 165 M C -0.213 175.906 176.300 -0.301 0.000 1.053 165 M CA 0.721 55.831 55.300 -0.317 0.000 0.983 165 M CB 0.332 32.719 32.600 -0.355 0.000 1.520 165 M HN 0.858 nan 8.290 nan 0.000 0.428 166 G N 3.327 111.997 108.800 -0.216 0.000 2.353 166 G HA2 -0.125 3.835 3.960 0.000 0.000 0.615 166 G HA3 -0.125 3.835 3.960 0.000 0.000 0.615 166 G C -1.237 173.589 174.900 -0.122 0.000 1.280 166 G CA -0.932 44.068 45.100 -0.167 0.000 1.000 166 G HN 0.847 nan 8.290 nan 0.000 0.516 167 N N 1.072 119.718 118.700 -0.090 0.000 2.527 167 N HA -0.126 4.614 4.740 0.000 0.000 0.293 167 N C -0.108 175.370 175.510 -0.054 0.000 1.283 167 N CA 2.259 55.273 53.050 -0.061 0.000 0.702 167 N CB -0.945 37.507 38.487 -0.058 0.000 0.937 167 N HN 1.324 nan 8.380 nan 0.000 0.536 168 E N -0.671 119.502 120.200 -0.044 0.000 2.748 168 E HA 0.203 4.553 4.350 0.000 0.000 0.320 168 E C 0.391 176.975 176.600 -0.026 0.000 0.996 168 E CA -0.864 55.515 56.400 -0.036 0.000 0.835 168 E CB 0.981 30.651 29.700 -0.051 0.000 1.265 168 E HN 0.107 nan 8.360 nan 0.000 0.420 169 R N 0.718 121.211 120.500 -0.012 0.000 2.312 169 R HA -0.273 4.067 4.340 0.000 0.000 0.233 169 R C 0.818 177.110 176.300 -0.015 0.000 1.097 169 R CA 2.955 59.051 56.100 -0.006 0.000 0.864 169 R CB -1.631 28.670 30.300 0.002 0.000 0.987 169 R HN 1.116 nan 8.270 nan 0.000 0.405 170 V N -1.012 118.891 119.914 -0.019 0.000 4.591 170 V HA -0.249 3.871 4.120 0.000 0.000 0.449 170 V C 0.253 176.335 176.094 -0.020 0.000 0.685 170 V CA 1.238 63.524 62.300 -0.024 0.000 1.751 170 V CB -1.392 30.410 31.823 -0.035 0.000 2.089 170 V HN 0.557 nan 8.190 nan 0.000 0.491 171 T N 3.007 117.552 114.554 -0.015 0.000 2.914 171 T HA 0.744 5.094 4.350 0.000 0.000 0.313 171 T C 0.833 175.520 174.700 -0.022 0.000 1.137 171 T CA 0.422 62.513 62.100 -0.016 0.000 0.946 171 T CB 1.565 70.428 68.868 -0.008 0.000 1.558 171 T HN 1.128 nan 8.240 nan 0.000 0.565 172 V N -1.050 118.849 119.914 -0.025 0.000 3.359 172 V HA 0.349 4.469 4.120 0.000 0.000 0.204 172 V C -0.358 175.718 176.094 -0.030 0.000 1.410 172 V CA -0.170 62.113 62.300 -0.029 0.000 1.303 172 V CB -0.626 31.175 31.823 -0.037 0.000 1.198 172 V HN 0.989 nan 8.190 nan 0.000 0.531 173 Q N 0.525 120.303 119.800 -0.036 0.000 3.224 173 Q HA -0.101 4.239 4.340 0.000 0.000 0.027 173 Q C 0.207 176.180 176.000 -0.045 0.000 1.704 173 Q CA 0.535 56.316 55.803 -0.038 0.000 0.244 173 Q CB -0.898 27.824 28.738 -0.026 0.000 0.584 173 Q HN 0.721 nan 8.270 nan 0.000 0.322 174 S N 0.735 116.402 115.700 -0.055 0.000 4.016 174 S HA -0.207 4.263 4.470 0.000 0.000 0.628 174 S C -0.969 173.588 174.600 -0.072 0.000 2.043 174 S CA 0.497 58.663 58.200 -0.058 0.000 3.948 174 S CB -0.900 62.275 63.200 -0.043 0.000 0.230 174 S HN 1.580 nan 8.310 nan 0.000 0.724 175 L N 0.922 122.107 121.223 -0.062 0.000 2.443 175 L HA -0.084 4.256 4.340 0.000 0.000 0.645 175 L C -0.756 176.070 176.870 -0.074 0.000 1.007 175 L CA 0.440 55.240 54.840 -0.067 0.000 1.350 175 L CB -1.080 40.933 42.059 -0.077 0.000 2.011 175 L HN 0.658 nan 8.230 nan 0.000 0.954 176 D N 2.763 123.128 120.400 -0.059 0.000 2.417 176 D HA 0.319 4.959 4.640 0.000 0.000 0.250 176 D C 0.804 177.068 176.300 -0.060 0.000 1.166 176 D CA 0.084 54.050 54.000 -0.056 0.000 0.881 176 D CB 1.206 41.981 40.800 -0.042 0.000 1.164 176 D HN 0.371 nan 8.370 nan 0.000 0.467 177 V N 0.945 120.820 119.914 -0.065 0.000 3.503 177 V HA 0.148 4.268 4.120 0.000 0.000 0.300 177 V C 0.889 176.960 176.094 -0.038 0.000 1.099 177 V CA -0.264 62.000 62.300 -0.060 0.000 1.117 177 V CB 0.844 32.630 31.823 -0.062 0.000 1.122 177 V HN 0.388 nan 8.190 nan 0.000 0.476 178 V N 0.422 120.319 119.914 -0.028 0.000 3.442 178 V HA 0.386 4.506 4.120 0.000 0.000 0.205 178 V C 0.710 176.801 176.094 -0.006 0.000 1.320 178 V CA 0.114 62.404 62.300 -0.018 0.000 1.306 178 V CB 0.210 32.020 31.823 -0.021 0.000 1.267 178 V HN 0.904 nan 8.190 nan 0.000 0.538 179 R N 0.057 120.556 120.500 -0.001 0.000 2.713 179 R HA 0.388 4.728 4.340 0.000 0.000 0.282 179 R C -0.067 176.246 176.300 0.021 0.000 1.472 179 R CA -0.117 55.989 56.100 0.010 0.000 1.060 179 R CB 1.967 32.274 30.300 0.010 0.000 1.237 179 R HN 0.152 nan 8.270 nan 0.000 0.484 180 V N 0.164 120.098 119.914 0.034 0.000 3.078 180 V HA -0.156 3.964 4.120 0.000 0.000 0.265 180 V C 0.832 176.955 176.094 0.047 0.000 1.122 180 V CA 1.045 63.381 62.300 0.061 0.000 1.141 180 V CB -0.902 30.975 31.823 0.090 0.000 0.735 180 V HN 0.745 nan 8.190 nan 0.000 0.498 181 D N 0.830 121.249 120.400 0.031 0.000 3.941 181 D HA 0.016 4.656 4.640 0.000 0.000 0.225 181 D C 0.975 177.289 176.300 0.024 0.000 1.298 181 D CA 0.687 54.701 54.000 0.024 0.000 0.835 181 D CB 0.314 41.125 40.800 0.019 0.000 1.205 181 D HN 0.371 nan 8.370 nan 0.000 0.644 182 A N 4.224 127.057 122.820 0.021 0.000 3.187 182 A HA 0.133 4.453 4.320 0.000 0.000 0.172 182 A C 1.207 178.800 177.584 0.015 0.000 1.530 182 A CA 0.806 52.853 52.037 0.018 0.000 0.741 182 A CB -0.406 18.600 19.000 0.010 0.000 1.079 182 A HN 0.658 nan 8.150 nan 0.000 0.486 183 E N -1.779 118.429 120.200 0.012 0.000 3.426 183 E HA -0.252 4.098 4.350 0.000 0.000 0.291 183 E C 0.436 177.044 176.600 0.013 0.000 0.898 183 E CA 1.608 58.015 56.400 0.012 0.000 0.970 183 E CB -1.297 28.410 29.700 0.012 0.000 1.489 183 E HN 0.793 nan 8.360 nan 0.000 0.461 184 R N -2.027 118.481 120.500 0.014 0.000 2.531 184 R HA 0.114 4.454 4.340 0.000 0.000 0.093 184 R C -0.525 175.785 176.300 0.016 0.000 0.512 184 R CA -0.186 55.923 56.100 0.015 0.000 0.739 184 R CB -0.841 29.468 30.300 0.014 0.000 0.992 184 R HN 0.016 nan 8.270 nan 0.000 0.573 185 N N 0.912 119.622 118.700 0.017 0.000 2.696 185 N HA -0.184 4.556 4.740 0.000 0.000 0.256 185 N C -0.892 174.632 175.510 0.023 0.000 1.031 185 N CA 0.998 54.060 53.050 0.020 0.000 0.730 185 N CB -0.679 37.820 38.487 0.020 0.000 0.894 185 N HN 0.275 nan 8.380 nan 0.000 0.544 186 L N -0.062 121.177 121.223 0.026 0.000 2.271 186 L HA 0.842 5.182 4.340 0.000 0.000 0.265 186 L C -0.216 176.677 176.870 0.039 0.000 1.013 186 L CA -0.902 53.954 54.840 0.027 0.000 0.820 186 L CB 1.541 43.612 42.059 0.020 0.000 1.352 186 L HN 0.257 nan 8.230 nan 0.000 0.443 187 L N 0.829 122.072 121.223 0.032 0.000 2.700 187 L HA 0.528 4.868 4.340 0.000 0.000 0.255 187 L C -2.197 174.678 176.870 0.007 0.000 0.933 187 L CA -0.238 54.623 54.840 0.035 0.000 0.920 187 L CB 1.697 43.793 42.059 0.062 0.000 1.472 187 L HN 0.340 nan 8.230 nan 0.000 0.426 188 L N 5.781 127.001 121.223 -0.005 0.000 2.377 188 L HA 0.599 4.939 4.340 0.000 0.000 0.270 188 L C 0.616 177.463 176.870 -0.037 0.000 0.991 188 L CA -0.840 53.988 54.840 -0.020 0.000 0.851 188 L CB 1.451 43.501 42.059 -0.016 0.000 1.218 188 L HN 0.656 nan 8.230 nan 0.000 0.420 189 V N 0.595 120.480 119.914 -0.049 0.000 5.164 189 V HA 0.347 4.467 4.120 0.000 0.000 0.266 189 V C 1.081 177.142 176.094 -0.056 0.000 1.222 189 V CA 0.109 62.370 62.300 -0.065 0.000 0.667 189 V CB 0.331 32.110 31.823 -0.073 0.000 1.200 189 V HN 0.678 nan 8.190 nan 0.000 0.347 190 K N 0.036 120.402 120.400 -0.057 0.000 2.425 190 K HA 0.402 4.722 4.320 0.000 0.000 0.201 190 K C 0.409 176.979 176.600 -0.050 0.000 1.128 190 K CA 0.852 57.108 56.287 -0.052 0.000 1.000 190 K CB 0.688 33.158 32.500 -0.050 0.000 0.961 190 K HN 1.401 nan 8.250 nan 0.000 0.555 191 G N 0.163 108.934 108.800 -0.048 0.000 2.484 191 G HA2 0.327 4.287 3.960 0.000 0.000 0.685 191 G HA3 0.327 4.287 3.960 0.000 0.000 0.685 191 G C -0.989 173.887 174.900 -0.040 0.000 1.294 191 G CA -0.175 44.899 45.100 -0.044 0.000 0.879 191 G HN 0.687 nan 8.290 nan 0.000 0.646 192 A N -1.824 120.975 122.820 -0.035 0.000 2.009 192 A HA 0.471 4.791 4.320 0.000 0.000 0.247 192 A C 0.747 178.311 177.584 -0.033 0.000 1.355 192 A CA 1.251 53.269 52.037 -0.031 0.000 0.696 192 A CB -1.893 17.090 19.000 -0.029 0.000 1.175 192 A HN 2.669 nan 8.150 nan 0.000 0.279 193 V N 0.631 120.526 119.914 -0.032 0.000 2.841 193 V HA 0.973 5.093 4.120 0.000 0.000 0.310 193 V C -1.610 174.466 176.094 -0.030 0.000 1.090 193 V CA -1.525 60.755 62.300 -0.033 0.000 0.930 193 V CB 1.891 33.691 31.823 -0.037 0.000 1.014 193 V HN 0.896 nan 8.190 nan 0.000 0.425 194 P HA 0.254 nan 4.420 nan 0.000 0.273 194 P C 0.452 177.737 177.300 -0.025 0.000 1.252 194 P CA 1.391 64.474 63.100 -0.028 0.000 0.809 194 P CB 0.163 31.846 31.700 -0.030 0.000 1.017 195 G N -0.711 108.075 108.800 -0.022 0.000 3.144 195 G HA2 0.077 4.037 3.960 0.000 0.000 0.247 195 G HA3 0.077 4.037 3.960 0.000 0.000 0.247 195 G C 0.247 175.139 174.900 -0.014 0.000 0.899 195 G CA -0.199 44.891 45.100 -0.017 0.000 0.822 195 G HN 0.701 nan 8.290 nan 0.000 0.362 196 A N 3.447 126.261 122.820 -0.009 0.000 2.981 196 A HA 0.693 5.013 4.320 0.000 0.000 0.280 196 A C 1.312 178.894 177.584 -0.003 0.000 1.743 196 A CA 1.094 53.128 52.037 -0.006 0.000 1.430 196 A CB -0.708 18.291 19.000 -0.001 0.000 1.085 196 A HN 2.429 nan 8.150 nan 0.000 0.597 197 T N -0.385 114.166 114.554 -0.005 0.000 0.543 197 T HA 0.139 4.489 4.350 0.000 0.000 0.774 197 T C 1.531 176.232 174.700 0.001 0.000 0.992 197 T CA 1.096 63.194 62.100 -0.002 0.000 4.075 197 T CB -1.213 67.655 68.868 0.000 0.000 2.302 197 T HN 2.483 nan 8.240 nan 0.000 0.398 198 G N 2.418 111.220 108.800 0.002 0.000 2.900 198 G HA2 -0.300 3.660 3.960 0.000 0.000 0.223 198 G HA3 -0.300 3.660 3.960 0.000 0.000 0.223 198 G C 0.451 175.356 174.900 0.009 0.000 1.293 198 G CA 0.431 45.536 45.100 0.008 0.000 0.792 198 G HN 1.968 nan 8.290 nan 0.000 0.527 199 S N 2.426 118.129 115.700 0.005 0.000 2.642 199 S HA 0.330 4.800 4.470 0.000 0.000 0.308 199 S C -0.004 174.590 174.600 -0.009 0.000 1.255 199 S CA 0.684 58.886 58.200 0.005 0.000 1.057 199 S CB 0.632 63.830 63.200 -0.003 0.000 0.785 199 S HN 0.539 nan 8.310 nan 0.000 0.500 200 D N 1.816 122.214 120.400 -0.004 0.000 2.389 200 D HA 0.441 5.081 4.640 0.000 0.000 0.247 200 D C -0.125 176.111 176.300 -0.107 0.000 1.128 200 D CA 0.114 54.075 54.000 -0.065 0.000 0.884 200 D CB 0.367 41.136 40.800 -0.052 0.000 1.194 200 D HN 0.337 nan 8.370 nan 0.000 0.441 201 L N 1.263 122.396 121.223 -0.149 0.000 2.354 201 L HA 0.579 4.919 4.340 0.000 0.000 0.269 201 L C -0.744 176.026 176.870 -0.167 0.000 1.005 201 L CA -1.194 53.571 54.840 -0.124 0.000 0.819 201 L CB 1.445 43.461 42.059 -0.073 0.000 1.311 201 L HN 0.167 nan 8.230 nan 0.000 0.423 202 I N 2.504 123.007 120.570 -0.111 0.000 2.388 202 I HA 0.286 4.456 4.170 0.000 0.000 0.281 202 I C -0.043 176.104 176.117 0.050 0.000 1.046 202 I CA -0.158 61.119 61.300 -0.038 0.000 1.187 202 I CB 1.497 39.481 38.000 -0.026 0.000 1.351 202 I HN 0.284 nan 8.210 nan 0.000 0.472 203 V N 7.700 127.659 119.914 0.075 0.000 2.644 203 V HA 0.737 4.857 4.120 0.000 0.000 0.295 203 V C -0.235 175.907 176.094 0.079 0.000 1.053 203 V CA -0.030 62.280 62.300 0.017 0.000 0.987 203 V CB 1.283 33.093 31.823 -0.023 0.000 1.006 203 V HN 0.868 nan 8.190 nan 0.000 0.472 204 K N 5.652 125.967 120.400 -0.141 0.000 2.685 204 K HA 0.483 4.803 4.320 0.000 0.000 0.290 204 K C -3.328 173.122 176.600 -0.251 0.000 1.018 204 K CA -1.519 54.710 56.287 -0.098 0.000 0.860 204 K CB 1.864 34.372 32.500 0.013 0.000 1.498 204 K HN 0.368 nan 8.250 nan 0.000 0.390 205 P HA -0.029 nan 4.420 nan 0.000 0.263 205 P C -0.074 177.171 177.300 -0.093 0.000 1.195 205 P CA 0.268 63.283 63.100 -0.142 0.000 0.762 205 P CB 0.548 32.228 31.700 -0.034 0.000 0.799 206 A N 4.510 127.270 122.820 -0.100 0.000 2.519 206 A HA 0.010 4.330 4.320 0.000 0.000 0.275 206 A C 1.727 179.288 177.584 -0.038 0.000 1.082 206 A CA 0.271 52.269 52.037 -0.065 0.000 0.841 206 A CB -0.920 18.043 19.000 -0.062 0.000 0.984 206 A HN 0.539 nan 8.150 nan 0.000 0.531 207 V N 1.311 121.211 119.914 -0.025 0.000 2.546 207 V HA -0.169 3.951 4.120 0.000 0.000 0.254 207 V C 1.156 177.244 176.094 -0.009 0.000 1.076 207 V CA 1.987 64.281 62.300 -0.010 0.000 1.087 207 V CB -1.127 30.698 31.823 0.003 0.000 0.674 207 V HN 0.737 nan 8.190 nan 0.000 0.470 208 K N 0.294 120.686 120.400 -0.014 0.000 2.120 208 K HA 0.593 4.913 4.320 0.000 0.000 0.245 208 K C 0.549 177.140 176.600 -0.014 0.000 1.024 208 K CA 0.083 56.363 56.287 -0.012 0.000 0.906 208 K CB 1.037 33.529 32.500 -0.013 0.000 1.051 208 K HN 0.484 nan 8.250 nan 0.000 0.491 209 A N 0.000 122.813 122.820 -0.011 0.000 2.254 209 A HA 0.000 4.320 4.320 0.000 0.000 0.244 209 A CA 0.000 52.030 52.037 -0.012 0.000 0.836 209 A CB 0.000 18.995 19.000 -0.008 0.000 0.831 209 A HN 0.000 nan 8.150 nan 0.000 0.486