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 2qox_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 0.000 176.237 176.300 -0.104 0.000 1.140 1 M CA 0.000 55.276 55.300 -0.039 0.000 0.988 1 M CB 0.000 32.569 32.600 -0.051 0.000 1.302 2 I N 0.208 120.646 120.570 -0.221 0.000 2.545 2 I HA 0.993 5.163 4.170 -0.000 0.000 0.292 2 I C -0.054 175.661 176.117 -0.670 0.000 1.040 2 I CA -0.114 60.852 61.300 -0.557 0.000 1.068 2 I CB 1.859 39.628 38.000 -0.385 0.000 1.251 2 I HN 0.714 nan 8.210 nan 0.000 0.424 3 G N 4.905 112.952 108.800 -1.254 0.000 3.247 3 G HA2 0.742 4.702 3.960 -0.000 0.000 0.163 3 G HA3 0.742 4.702 3.960 -0.000 0.000 0.163 3 G C -0.666 173.981 174.900 -0.421 0.000 1.206 3 G CA -0.586 44.222 45.100 -0.487 0.000 0.918 3 G HN 0.481 nan 8.290 nan 0.000 0.625 4 L N -1.203 120.096 121.223 0.126 0.000 2.301 4 L HA 0.656 4.996 4.340 -0.000 0.000 0.249 4 L C -0.773 176.246 176.870 0.249 0.000 1.069 4 L CA -0.800 54.170 54.840 0.217 0.000 0.865 4 L CB 1.436 43.531 42.059 0.060 0.000 1.467 4 L HN 0.218 nan 8.230 nan 0.000 0.419 5 V N 0.685 120.627 119.914 0.046 0.000 2.380 5 V HA 0.633 4.753 4.120 -0.000 0.000 0.272 5 V C 0.523 176.502 176.094 -0.193 0.000 1.011 5 V CA -0.429 61.723 62.300 -0.246 0.000 0.826 5 V CB 0.900 32.323 31.823 -0.667 0.000 1.040 5 V HN 0.918 nan 8.190 nan 0.000 0.441 6 G N 2.677 111.406 108.800 -0.118 0.000 2.641 6 G HA2 0.616 4.576 3.960 -0.000 0.000 0.239 6 G HA3 0.616 4.576 3.960 -0.000 0.000 0.239 6 G C -0.604 174.245 174.900 -0.085 0.000 1.402 6 G CA -0.578 44.483 45.100 -0.066 0.000 1.046 6 G HN 0.539 nan 8.290 nan 0.000 0.565 7 K N 0.099 120.475 120.400 -0.040 0.000 2.601 7 K HA 0.345 4.665 4.320 -0.000 0.000 0.249 7 K C -0.607 175.981 176.600 -0.019 0.000 0.966 7 K CA -0.716 55.553 56.287 -0.030 0.000 0.827 7 K CB 1.578 34.074 32.500 -0.008 0.000 1.178 7 K HN 0.409 nan 8.250 nan 0.000 0.437 8 K N 2.574 122.960 120.400 -0.023 0.000 2.527 8 K HA 0.032 4.352 4.320 -0.000 0.000 0.278 8 K C -0.004 176.590 176.600 -0.010 0.000 0.981 8 K CA 0.638 56.914 56.287 -0.018 0.000 1.009 8 K CB 1.027 33.515 32.500 -0.020 0.000 0.895 8 K HN 0.392 nan 8.250 nan 0.000 0.493 9 V N 2.183 122.091 119.914 -0.009 0.000 3.304 9 V HA 0.117 4.237 4.120 -0.000 0.000 0.254 9 V C 0.914 177.005 176.094 -0.006 0.000 1.811 9 V CA 0.918 63.216 62.300 -0.005 0.000 1.006 9 V CB -0.650 31.173 31.823 -0.000 0.000 0.948 9 V HN 0.917 nan 8.190 nan 0.000 0.346 10 G N 0.759 109.554 108.800 -0.009 0.000 2.355 10 G HA2 0.244 4.204 3.960 -0.000 0.000 0.175 10 G HA3 0.244 4.204 3.960 -0.000 0.000 0.175 10 G C 0.559 175.450 174.900 -0.015 0.000 1.624 10 G CA 0.886 45.979 45.100 -0.012 0.000 1.021 10 G HN 0.755 nan 8.290 nan 0.000 0.465 11 M N -0.130 119.457 119.600 -0.021 0.000 3.328 11 M HA -0.100 4.380 4.480 -0.000 0.000 0.178 11 M C -0.641 175.642 176.300 -0.028 0.000 1.286 11 M CA 0.240 55.524 55.300 -0.026 0.000 0.860 11 M CB -2.225 30.363 32.600 -0.020 0.000 1.418 11 M HN 0.568 nan 8.290 nan 0.000 0.643 12 T N 0.954 115.486 114.554 -0.037 0.000 2.923 12 T HA 0.733 5.083 4.350 -0.000 0.000 0.311 12 T C -0.107 174.548 174.700 -0.075 0.000 1.183 12 T CA -1.043 61.031 62.100 -0.044 0.000 1.020 12 T CB 2.243 71.096 68.868 -0.025 0.000 1.165 12 T HN 0.591 nan 8.240 nan 0.000 0.482 13 R N 1.559 121.989 120.500 -0.117 0.000 2.546 13 R HA 0.840 5.180 4.340 -0.000 0.000 0.266 13 R C -0.500 175.660 176.300 -0.233 0.000 1.086 13 R CA -0.848 55.128 56.100 -0.208 0.000 1.160 13 R CB 0.843 30.952 30.300 -0.319 0.000 1.138 13 R HN 0.673 nan 8.270 nan 0.000 0.567 14 I N 1.325 121.717 120.570 -0.298 0.000 2.599 14 I HA 0.325 4.495 4.170 -0.000 0.000 0.285 14 I C -1.370 174.622 176.117 -0.207 0.000 1.168 14 I CA -1.081 60.108 61.300 -0.185 0.000 1.060 14 I CB 0.919 38.888 38.000 -0.051 0.000 1.249 14 I HN 0.578 nan 8.210 nan 0.000 0.442 15 F N 4.435 124.384 119.950 -0.002 0.000 2.480 15 F HA 0.424 4.951 4.527 -0.000 0.000 0.319 15 F C 1.001 176.799 175.800 -0.002 0.000 1.230 15 F CA 0.142 58.140 58.000 -0.002 0.000 1.285 15 F CB 0.478 39.477 39.000 -0.002 0.000 1.208 15 F HN 0.344 nan 8.300 nan 0.000 0.579 16 T N -0.309 114.363 114.554 0.196 0.000 2.893 16 T HA 0.268 4.618 4.350 -0.000 0.000 0.291 16 T C 0.508 175.262 174.700 0.090 0.000 1.028 16 T CA -0.762 61.400 62.100 0.104 0.000 0.995 16 T CB 1.847 70.750 68.868 0.059 0.000 1.051 16 T HN 0.488 nan 8.240 nan 0.000 0.470 17 E N 1.884 122.119 120.200 0.058 0.000 2.086 17 E HA -0.304 4.046 4.350 -0.000 0.000 0.200 17 E C 1.404 178.025 176.600 0.034 0.000 1.012 17 E CA 2.160 58.583 56.400 0.038 0.000 0.812 17 E CB -0.680 29.035 29.700 0.025 0.000 0.743 17 E HN 0.825 nan 8.360 nan 0.000 0.453 18 D N 0.058 120.478 120.400 0.033 0.000 2.172 18 D HA -0.109 4.531 4.640 -0.000 0.000 0.196 18 D C 1.397 177.717 176.300 0.034 0.000 0.999 18 D CA 1.637 55.653 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 0.477 nan 8.370 nan 0.000 0.453 19 G N -1.493 107.340 108.800 0.054 0.000 2.188 19 G HA2 0.020 3.980 3.960 -0.000 0.000 0.112 19 G HA3 0.020 3.980 3.960 -0.000 0.000 0.112 19 G C -0.413 174.540 174.900 0.088 0.000 1.048 19 G CA -0.131 45.010 45.100 0.068 0.000 0.720 19 G HN 0.379 nan 8.290 nan 0.000 0.487 20 V N 0.437 120.405 119.914 0.091 0.000 2.680 20 V HA 0.824 4.944 4.120 -0.000 0.000 0.309 20 V C 0.388 176.518 176.094 0.060 0.000 1.052 20 V CA -0.303 62.037 62.300 0.066 0.000 0.908 20 V CB 1.942 33.782 31.823 0.028 0.000 1.001 20 V HN 0.510 nan 8.190 nan 0.000 0.431 21 S N 4.635 120.328 115.700 -0.011 0.000 2.422 21 S HA 0.615 5.085 4.470 -0.000 0.000 0.308 21 S C -0.603 173.896 174.600 -0.170 0.000 1.097 21 S CA -0.518 57.563 58.200 -0.199 0.000 1.099 21 S CB 0.124 63.137 63.200 -0.312 0.000 0.976 21 S HN 0.531 nan 8.310 nan 0.000 0.471 22 I N 7.286 127.750 120.570 -0.176 0.000 2.306 22 I HA 0.320 4.490 4.170 -0.000 0.000 0.288 22 I C -2.210 173.827 176.117 -0.134 0.000 1.036 22 I CA -2.405 58.824 61.300 -0.119 0.000 1.221 22 I CB 1.540 39.494 38.000 -0.076 0.000 1.385 22 I HN 0.419 nan 8.210 nan 0.000 0.472 23 P HA 0.208 nan 4.420 nan 0.000 0.272 23 P C -0.806 176.447 177.300 -0.078 0.000 1.223 23 P CA -0.102 62.937 63.100 -0.103 0.000 0.784 23 P CB 1.168 32.819 31.700 -0.081 0.000 0.923 24 V N 1.160 121.033 119.914 -0.068 0.000 3.106 24 V HA 0.295 4.415 4.120 -0.000 0.000 0.280 24 V C -1.306 174.761 176.094 -0.045 0.000 1.525 24 V CA -0.353 61.914 62.300 -0.054 0.000 0.999 24 V CB 2.158 33.950 31.823 -0.052 0.000 1.186 24 V HN 0.484 nan 8.190 nan 0.000 0.448 25 T N 4.664 119.194 114.554 -0.040 0.000 2.875 25 T HA 0.646 4.996 4.350 -0.000 0.000 0.284 25 T C -0.526 174.158 174.700 -0.028 0.000 0.995 25 T CA -0.369 61.712 62.100 -0.033 0.000 1.060 25 T CB 1.497 70.345 68.868 -0.034 0.000 0.967 25 T HN 0.742 nan 8.240 nan 0.000 0.476 26 V N 4.576 124.478 119.914 -0.020 0.000 2.313 26 V HA 0.405 4.525 4.120 -0.000 0.000 0.278 26 V C 0.089 176.178 176.094 -0.009 0.000 1.017 26 V CA -0.772 61.521 62.300 -0.013 0.000 0.823 26 V CB 0.127 31.945 31.823 -0.007 0.000 1.010 26 V HN 0.750 nan 8.190 nan 0.000 0.443 27 I N 3.057 123.623 120.570 -0.007 0.000 2.677 27 I HA 0.467 4.637 4.170 -0.000 0.000 0.305 27 I C 0.405 176.527 176.117 0.008 0.000 0.988 27 I CA -0.396 60.902 61.300 -0.004 0.000 1.260 27 I CB 1.396 39.393 38.000 -0.006 0.000 1.410 27 I HN 0.604 nan 8.210 nan 0.000 0.523 28 E N 4.445 124.649 120.200 0.007 0.000 2.183 28 E HA 0.347 4.697 4.350 -0.000 0.000 0.250 28 E C -1.655 174.954 176.600 0.016 0.000 0.901 28 E CA -0.477 55.931 56.400 0.014 0.000 0.741 28 E CB 1.389 31.096 29.700 0.012 0.000 1.182 28 E HN 0.396 nan 8.360 nan 0.000 0.425 29 V N 5.332 125.263 119.914 0.028 0.000 2.334 29 V HA 0.104 4.224 4.120 -0.000 0.000 0.267 29 V C 0.359 176.467 176.094 0.024 0.000 1.040 29 V CA -0.266 62.051 62.300 0.028 0.000 0.866 29 V CB 0.971 32.823 31.823 0.049 0.000 1.019 29 V HN 0.687 nan 8.190 nan 0.000 0.468 30 E N 4.512 124.728 120.200 0.027 0.000 2.303 30 E HA 0.504 4.854 4.350 -0.000 0.000 0.211 30 E C 0.695 177.315 176.600 0.033 0.000 1.223 30 E CA 0.339 56.757 56.400 0.031 0.000 1.344 30 E CB 0.157 29.881 29.700 0.039 0.000 1.299 30 E HN 0.910 nan 8.360 nan 0.000 0.441 31 A N 1.632 124.465 122.820 0.020 0.000 2.416 31 A HA -0.190 4.130 4.320 -0.000 0.000 0.679 31 A C -0.662 176.948 177.584 0.043 0.000 0.152 31 A CA -0.295 51.751 52.037 0.014 0.000 0.074 31 A CB -0.979 18.030 19.000 0.015 0.000 3.935 31 A HN 0.434 nan 8.150 nan 0.000 0.542 32 N N 1.585 120.312 118.700 0.045 0.000 2.482 32 N HA 0.418 5.158 4.740 -0.000 0.000 0.242 32 N C 0.327 175.892 175.510 0.092 0.000 1.100 32 N CA 0.002 53.111 53.050 0.099 0.000 0.946 32 N CB 0.598 39.174 38.487 0.148 0.000 1.227 32 N HN 0.672 nan 8.380 nan 0.000 0.508 33 R N 0.305 120.864 120.500 0.098 0.000 2.413 33 R HA 0.130 4.470 4.340 -0.000 0.000 0.333 33 R C -0.011 176.340 176.300 0.084 0.000 1.074 33 R CA -0.571 55.581 56.100 0.087 0.000 0.982 33 R CB 0.018 30.376 30.300 0.096 0.000 0.981 33 R HN 0.175 nan 8.270 nan 0.000 0.452 34 V N 5.186 125.143 119.914 0.073 0.000 2.441 34 V HA -0.096 4.024 4.120 -0.000 0.000 0.279 34 V C 1.428 177.546 176.094 0.041 0.000 0.990 34 V CA 1.047 63.385 62.300 0.062 0.000 1.116 34 V CB 0.116 31.971 31.823 0.054 0.000 0.977 34 V HN 1.069 nan 8.190 nan 0.000 0.470 35 T N 3.768 118.321 114.554 -0.002 0.000 2.668 35 T HA -0.048 4.302 4.350 -0.000 0.000 0.262 35 T C 0.661 175.377 174.700 0.027 0.000 1.045 35 T CA 1.210 63.280 62.100 -0.049 0.000 1.152 35 T CB -0.101 68.595 68.868 -0.286 0.000 0.864 35 T HN 1.022 nan 8.240 nan 0.000 0.419 36 Q N 0.094 119.920 119.800 0.043 0.000 2.309 36 Q HA 0.642 4.982 4.340 -0.000 0.000 0.273 36 Q C -1.589 174.422 176.000 0.018 0.000 1.040 36 Q CA -1.014 54.822 55.803 0.055 0.000 0.834 36 Q CB 2.083 30.885 28.738 0.106 0.000 1.345 36 Q HN 0.129 nan 8.270 nan 0.000 0.414 37 V N 2.539 122.451 119.914 -0.004 0.000 2.953 37 V HA 0.364 4.484 4.120 -0.000 0.000 0.304 37 V C -0.094 175.951 176.094 -0.082 0.000 1.073 37 V CA -0.571 61.710 62.300 -0.032 0.000 1.064 37 V CB 1.294 33.102 31.823 -0.025 0.000 1.047 37 V HN 0.717 nan 8.190 nan 0.000 0.478 38 K N 2.475 122.784 120.400 -0.150 0.000 2.367 38 K HA 0.329 4.649 4.320 -0.000 0.000 0.263 38 K C -0.834 175.584 176.600 -0.303 0.000 1.000 38 K CA -0.580 55.525 56.287 -0.303 0.000 0.891 38 K CB 1.422 33.577 32.500 -0.576 0.000 1.117 38 K HN 0.738 nan 8.250 nan 0.000 0.443 39 D N 2.947 123.219 120.400 -0.212 0.000 2.351 39 D HA 0.036 4.676 4.640 -0.000 0.000 0.251 39 D C 1.043 177.257 176.300 -0.144 0.000 1.137 39 D CA -0.522 53.394 54.000 -0.140 0.000 0.879 39 D CB 0.995 41.749 40.800 -0.077 0.000 1.181 39 D HN 0.270 nan 8.370 nan 0.000 0.448 40 L N 2.616 123.784 121.223 -0.091 0.000 2.465 40 L HA 0.235 4.575 4.340 -0.000 0.000 0.224 40 L C 1.704 178.582 176.870 0.014 0.000 1.145 40 L CA 1.266 56.092 54.840 -0.024 0.000 0.834 40 L CB -1.240 40.819 42.059 0.001 0.000 0.944 40 L HN 0.378 nan 8.230 nan 0.000 0.451 41 A N -0.493 122.325 122.820 -0.003 0.000 2.035 41 A HA 0.101 4.421 4.320 -0.000 0.000 0.208 41 A C 2.095 179.684 177.584 0.009 0.000 1.206 41 A CA 0.694 52.736 52.037 0.008 0.000 0.773 41 A CB -0.405 18.596 19.000 0.002 0.000 0.878 41 A HN 0.447 nan 8.150 nan 0.000 0.469 42 N N 0.243 118.940 118.700 -0.006 0.000 2.278 42 N HA -0.040 4.700 4.740 -0.000 0.000 0.181 42 N C 0.910 176.429 175.510 0.015 0.000 1.023 42 N CA 1.857 54.905 53.050 -0.004 0.000 0.862 42 N CB -0.013 38.460 38.487 -0.023 0.000 1.003 42 N HN 0.384 nan 8.380 nan 0.000 0.431 43 D N -1.721 118.683 120.400 0.007 0.000 2.201 43 D HA 0.279 4.919 4.640 -0.000 0.000 0.209 43 D C 0.917 177.346 176.300 0.216 0.000 0.961 43 D CA 1.276 55.328 54.000 0.086 0.000 0.861 43 D CB 0.105 40.888 40.800 -0.028 0.000 0.997 43 D HN 0.363 nan 8.370 nan 0.000 0.486 44 G N -0.585 108.324 108.800 0.183 0.000 2.151 44 G HA2 -0.095 3.865 3.960 -0.000 0.000 0.140 44 G HA3 -0.095 3.865 3.960 -0.000 0.000 0.140 44 G C -0.529 174.592 174.900 0.369 0.000 1.020 44 G CA -0.195 45.046 45.100 0.235 0.000 0.688 44 G HN 0.356 nan 8.290 nan 0.000 0.500 45 Y N -2.489 117.818 120.300 0.012 0.000 2.583 45 Y HA 0.727 5.277 4.550 -0.000 0.000 0.330 45 Y C -0.610 175.301 175.900 0.020 0.000 1.185 45 Y CA -2.456 55.654 58.100 0.016 0.000 1.107 45 Y CB 0.534 39.005 38.460 0.019 0.000 1.344 45 Y HN -0.001 nan 8.280 nan 0.000 0.463 46 R N 2.427 122.942 120.500 0.024 0.000 2.351 46 R HA 0.711 5.051 4.340 -0.000 0.000 0.321 46 R C -0.539 175.745 176.300 -0.026 0.000 1.182 46 R CA 0.530 56.605 56.100 -0.042 0.000 1.011 46 R CB -0.126 30.182 30.300 0.013 0.000 1.048 46 R HN 0.940 nan 8.270 nan 0.000 0.490 47 A N 3.329 126.052 122.820 -0.161 0.000 2.524 47 A HA 0.779 5.099 4.320 -0.000 0.000 0.289 47 A C -1.153 176.407 177.584 -0.039 0.000 1.248 47 A CA -0.717 51.297 52.037 -0.040 0.000 0.712 47 A CB 1.849 20.861 19.000 0.019 0.000 1.312 47 A HN 0.598 nan 8.150 nan 0.000 0.441 48 I N -0.170 120.436 120.570 0.060 0.000 2.685 48 I HA 0.336 4.506 4.170 -0.000 0.000 0.289 48 I C -1.167 175.013 176.117 0.105 0.000 1.292 48 I CA -0.149 61.191 61.300 0.066 0.000 1.050 48 I CB 1.791 39.843 38.000 0.087 0.000 1.301 48 I HN 0.846 nan 8.210 nan 0.000 0.425 49 Q N 7.100 126.932 119.800 0.053 0.000 2.278 49 Q HA 0.665 5.005 4.340 -0.000 0.000 0.257 49 Q C -1.365 174.651 176.000 0.027 0.000 0.928 49 Q CA -0.568 55.249 55.803 0.023 0.000 0.932 49 Q CB 1.864 30.593 28.738 -0.015 0.000 1.221 49 Q HN 0.633 nan 8.270 nan 0.000 0.434 50 V N 0.633 120.583 119.914 0.059 0.000 3.119 50 V HA 0.848 4.968 4.120 -0.000 0.000 0.311 50 V C -0.814 175.366 176.094 0.144 0.000 1.259 50 V CA -0.347 62.015 62.300 0.103 0.000 1.067 50 V CB 2.087 34.028 31.823 0.197 0.000 1.123 50 V HN 0.868 nan 8.190 nan 0.000 0.463 51 T N -0.850 113.824 114.554 0.201 0.000 2.739 51 T HA 0.648 4.998 4.350 -0.000 0.000 0.303 51 T C -0.135 174.726 174.700 0.269 0.000 1.389 51 T CA 0.360 62.640 62.100 0.300 0.000 1.001 51 T CB 1.568 70.551 68.868 0.191 0.000 1.436 51 T HN 0.900 nan 8.240 nan 0.000 0.500 52 T N -0.721 114.007 114.554 0.291 0.000 3.367 52 T HA 0.304 4.654 4.350 -0.000 0.000 0.273 52 T C 1.247 176.040 174.700 0.156 0.000 0.879 52 T CA 0.494 62.704 62.100 0.183 0.000 0.952 52 T CB -0.149 68.796 68.868 0.129 0.000 1.236 52 T HN 0.784 nan 8.240 nan 0.000 0.532 53 G N 1.305 110.223 108.800 0.196 0.000 2.394 53 G HA2 0.471 4.431 3.960 -0.000 0.000 0.256 53 G HA3 0.471 4.431 3.960 -0.000 0.000 0.256 53 G C -0.137 174.820 174.900 0.095 0.000 1.504 53 G CA 0.432 45.615 45.100 0.138 0.000 1.051 53 G HN 0.875 nan 8.290 nan 0.000 0.550 54 A N -1.493 121.363 122.820 0.061 0.000 2.480 54 A HA 0.486 4.806 4.320 -0.000 0.000 0.302 54 A C -0.109 177.468 177.584 -0.011 0.000 1.151 54 A CA -0.580 51.469 52.037 0.020 0.000 0.907 54 A CB 0.599 19.611 19.000 0.021 0.000 1.487 54 A HN 0.352 nan 8.150 nan 0.000 0.396 55 K N 1.409 121.778 120.400 -0.050 0.000 2.397 55 K HA 0.012 4.332 4.320 -0.000 0.000 0.265 55 K C 1.295 177.858 176.600 -0.062 0.000 0.982 55 K CA 0.420 56.667 56.287 -0.068 0.000 0.931 55 K CB 0.588 33.011 32.500 -0.129 0.000 0.943 55 K HN 0.811 nan 8.250 nan 0.000 0.501 56 K N 1.233 121.603 120.400 -0.049 0.000 2.616 56 K HA -0.005 4.315 4.320 -0.000 0.000 0.192 56 K C 0.649 177.217 176.600 -0.052 0.000 1.031 56 K CA 0.960 57.223 56.287 -0.040 0.000 1.004 56 K CB -0.269 32.214 32.500 -0.029 0.000 0.810 56 K HN 0.545 nan 8.250 nan 0.000 0.497 57 A N 1.241 124.014 122.820 -0.080 0.000 2.765 57 A HA -0.304 4.016 4.320 -0.000 0.000 0.286 57 A C 1.241 178.785 177.584 -0.067 0.000 1.457 57 A CA 1.661 53.644 52.037 -0.090 0.000 0.899 57 A CB -2.186 16.771 19.000 -0.072 0.000 0.983 57 A HN 0.856 nan 8.150 nan 0.000 0.584 58 N N -0.949 117.717 118.700 -0.058 0.000 2.909 58 N HA 0.040 4.780 4.740 -0.000 0.000 0.243 58 N C 1.132 176.616 175.510 -0.042 0.000 1.018 58 N CA 0.403 53.428 53.050 -0.043 0.000 1.068 58 N CB 0.182 38.651 38.487 -0.031 0.000 1.651 58 N HN 0.557 nan 8.380 nan 0.000 0.509 59 R N 1.724 122.199 120.500 -0.042 0.000 2.541 59 R HA 0.143 4.483 4.340 -0.000 0.000 0.245 59 R C -0.111 176.159 176.300 -0.049 0.000 1.154 59 R CA -0.110 55.968 56.100 -0.037 0.000 1.179 59 R CB -0.038 30.244 30.300 -0.029 0.000 1.189 59 R HN 0.162 nan 8.270 nan 0.000 0.526 60 V N -0.617 119.257 119.914 -0.066 0.000 2.368 60 V HA 0.195 4.315 4.120 -0.000 0.000 0.266 60 V C 0.851 176.911 176.094 -0.056 0.000 1.045 60 V CA -1.059 61.188 62.300 -0.087 0.000 0.899 60 V CB 0.677 32.411 31.823 -0.149 0.000 1.006 60 V HN 0.182 nan 8.190 nan 0.000 0.470 61 T N 2.130 116.663 114.554 -0.035 0.000 2.795 61 T HA 0.200 4.550 4.350 -0.000 0.000 0.314 61 T C 1.060 175.758 174.700 -0.003 0.000 1.069 61 T CA 0.100 62.192 62.100 -0.014 0.000 1.071 61 T CB 0.762 69.629 68.868 -0.002 0.000 0.988 61 T HN 0.616 nan 8.240 nan 0.000 0.543 62 K N 1.785 122.189 120.400 0.006 0.000 2.001 62 K HA 0.003 4.323 4.320 -0.000 0.000 0.214 62 K C -0.509 176.118 176.600 0.046 0.000 1.050 62 K CA 1.635 57.933 56.287 0.018 0.000 0.934 62 K CB -1.611 30.899 32.500 0.017 0.000 0.718 62 K HN 0.525 nan 8.250 nan 0.000 0.443 63 P HA -0.125 nan 4.420 nan 0.000 0.220 63 P C 0.051 177.436 177.300 0.141 0.000 1.148 63 P CA 1.010 64.161 63.100 0.085 0.000 0.803 63 P CB 0.120 31.856 31.700 0.060 0.000 0.782 64 E N -1.464 118.797 120.200 0.101 0.000 2.335 64 E HA 0.150 4.500 4.350 -0.000 0.000 0.191 64 E C 0.887 177.530 176.600 0.071 0.000 1.150 64 E CA 0.030 56.502 56.400 0.121 0.000 1.001 64 E CB -0.218 29.486 29.700 0.007 0.000 1.127 64 E HN 0.133 nan 8.360 nan 0.000 0.462 65 A N -1.527 121.411 122.820 0.196 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 0.263 0.000 1.889 65 A CA 0.339 52.475 52.037 0.165 0.000 1.478 65 A CB -0.676 18.325 19.000 0.002 0.000 1.432 65 A HN 0.332 nan 8.150 nan 0.000 0.340 66 G N -0.120 108.786 108.800 0.177 0.000 2.545 66 G HA2 -0.367 3.593 3.960 -0.000 0.000 0.222 66 G HA3 -0.367 3.593 3.960 -0.000 0.000 0.222 66 G C 1.489 176.495 174.900 0.176 0.000 1.126 66 G CA 1.854 47.036 45.100 0.137 0.000 0.754 66 G HN 0.657 nan 8.290 nan 0.000 0.583 67 H N 0.369 119.510 119.070 0.118 0.000 2.284 67 H HA 0.016 4.572 4.556 -0.000 0.000 0.304 67 H C 2.407 177.747 175.328 0.021 0.000 1.069 67 H CA 1.247 57.309 56.048 0.023 0.000 1.327 67 H CB -0.613 29.109 29.762 -0.066 0.000 1.387 67 H HN 0.305 nan 8.280 nan 0.000 0.498 68 F N 1.225 121.319 119.950 0.240 0.000 2.043 68 F HA -0.246 4.281 4.527 -0.000 0.000 0.297 68 F C 3.112 178.976 175.800 0.107 0.000 1.118 68 F CA 1.704 59.781 58.000 0.129 0.000 1.202 68 F CB -1.172 37.844 39.000 0.027 0.000 0.965 68 F HN 0.312 nan 8.300 nan 0.000 0.482 69 A N 0.058 123.051 122.820 0.288 0.000 1.892 69 A HA -0.284 4.036 4.320 -0.000 0.000 0.218 69 A C 2.317 179.965 177.584 0.108 0.000 1.188 69 A CA 2.078 54.209 52.037 0.155 0.000 0.631 69 A CB -0.910 18.156 19.000 0.110 0.000 0.822 69 A HN 0.311 nan 8.150 nan 0.000 0.447 70 K N 0.062 120.517 120.400 0.091 0.000 2.286 70 K HA -0.086 4.234 4.320 -0.000 0.000 0.203 70 K C 0.856 177.469 176.600 0.022 0.000 1.045 70 K CA 1.341 57.644 56.287 0.026 0.000 0.935 70 K CB -0.382 32.096 32.500 -0.037 0.000 0.737 70 K HN 0.535 nan 8.250 nan 0.000 0.460 71 A N -0.626 122.236 122.820 0.069 0.000 3.042 71 A HA 0.568 4.888 4.320 -0.000 0.000 0.229 71 A C 0.229 177.864 177.584 0.085 0.000 1.185 71 A CA -0.092 51.983 52.037 0.063 0.000 0.844 71 A CB 0.104 19.148 19.000 0.074 0.000 1.403 71 A HN 0.139 nan 8.150 nan 0.000 0.555 72 G N 0.378 109.226 108.800 0.080 0.000 3.003 72 G HA2 0.410 4.370 3.960 -0.000 0.000 0.266 72 G HA3 0.410 4.370 3.960 -0.000 0.000 0.266 72 G C 0.329 175.306 174.900 0.128 0.000 0.755 72 G CA 0.412 45.564 45.100 0.088 0.000 2.061 72 G HN 1.021 nan 8.290 nan 0.000 0.599 73 V N 0.511 120.521 119.914 0.160 0.000 3.098 73 V HA 0.104 4.224 4.120 -0.000 0.000 0.298 73 V C 1.007 177.212 176.094 0.185 0.000 1.200 73 V CA 1.466 63.908 62.300 0.237 0.000 1.321 73 V CB 1.369 33.302 31.823 0.182 0.000 0.947 73 V HN 0.802 nan 8.190 nan 0.000 0.513 74 E N 3.256 123.580 120.200 0.205 0.000 1.916 74 E HA 0.200 4.550 4.350 -0.000 0.000 0.163 74 E C 0.065 176.686 176.600 0.036 0.000 0.816 74 E CA 0.688 57.153 56.400 0.108 0.000 1.258 74 E CB 0.092 29.866 29.700 0.122 0.000 2.604 74 E HN 1.891 nan 8.360 nan 0.000 0.627 75 A N -0.401 122.367 122.820 -0.087 0.000 6.366 75 A HA 0.175 4.495 4.320 -0.000 0.000 0.248 75 A C 0.816 178.346 177.584 -0.089 0.000 2.181 75 A CA 1.375 53.117 52.037 -0.492 0.000 0.702 75 A CB -1.685 17.111 19.000 -0.340 0.000 1.003 75 A HN 1.388 nan 8.150 nan 0.000 0.367 76 G N -2.698 106.029 108.800 -0.123 0.000 2.320 76 G HA2 0.471 4.431 3.960 -0.000 0.000 0.274 76 G HA3 0.471 4.431 3.960 -0.000 0.000 0.274 76 G C 0.056 174.984 174.900 0.047 0.000 1.324 76 G CA 0.628 45.761 45.100 0.055 0.000 0.957 76 G HN 1.162 nan 8.290 nan 0.000 0.481 77 R N -0.222 120.345 120.500 0.112 0.000 2.027 77 R HA 0.443 4.783 4.340 -0.000 0.000 0.191 77 R C 1.463 177.726 176.300 -0.062 0.000 1.221 77 R CA 1.107 57.254 56.100 0.077 0.000 1.133 77 R CB -0.668 29.779 30.300 0.245 0.000 0.770 77 R HN 0.859 nan 8.270 nan 0.000 0.515 78 G N -0.349 108.238 108.800 -0.356 0.000 2.816 78 G HA2 0.512 4.472 3.960 -0.000 0.000 0.288 78 G HA3 0.512 4.472 3.960 -0.000 0.000 0.288 78 G C -1.366 172.960 174.900 -0.957 0.000 1.334 78 G CA -0.693 43.999 45.100 -0.680 0.000 0.978 78 G HN -0.057 nan 8.290 nan 0.000 0.493 79 L N 0.403 121.128 121.223 -0.830 0.000 2.289 79 L HA 0.517 4.857 4.340 -0.000 0.000 0.285 79 L C -0.832 175.600 176.870 -0.731 0.000 1.049 79 L CA -0.698 53.767 54.840 -0.624 0.000 0.804 79 L CB 1.015 42.801 42.059 -0.454 0.000 1.195 79 L HN 0.470 nan 8.230 nan 0.000 0.428 80 W N 1.840 123.035 121.300 -0.175 0.000 2.683 80 W HA 0.363 5.023 4.660 -0.000 0.000 0.329 80 W C 0.310 176.628 176.519 -0.336 0.000 1.037 80 W CA -0.639 56.543 57.345 -0.271 0.000 1.232 80 W CB 2.111 31.354 29.460 -0.361 0.000 1.390 80 W HN 0.531 nan 8.180 nan 0.000 0.465 81 E N 0.952 121.105 120.200 -0.078 0.000 2.391 81 E HA 0.392 4.742 4.350 -0.000 0.000 0.255 81 E C -1.235 175.272 176.600 -0.154 0.000 1.187 81 E CA 0.362 56.742 56.400 -0.034 0.000 0.941 81 E CB 0.515 30.256 29.700 0.069 0.000 1.010 81 E HN 0.117 nan 8.360 nan 0.000 0.458 82 F N 1.512 121.535 119.950 0.122 0.000 3.508 82 F HA 0.183 4.710 4.527 -0.000 0.000 0.414 82 F C -0.836 175.012 175.800 0.079 0.000 1.119 82 F CA -0.700 57.355 58.000 0.092 0.000 1.383 82 F CB 0.438 39.479 39.000 0.068 0.000 2.460 82 F HN 0.256 nan 8.300 nan 0.000 0.737 83 R N 2.805 123.487 120.500 0.305 0.000 2.513 83 R HA 0.216 4.556 4.340 -0.000 0.000 0.333 83 R C -0.441 175.941 176.300 0.137 0.000 0.925 83 R CA 0.085 56.311 56.100 0.210 0.000 1.072 83 R CB -0.291 30.122 30.300 0.188 0.000 0.914 83 R HN 0.425 nan 8.270 nan 0.000 0.408 84 L N 0.029 121.306 121.223 0.091 0.000 2.331 84 L HA 0.922 5.262 4.340 -0.000 0.000 0.268 84 L C -0.047 176.838 176.870 0.026 0.000 1.015 84 L CA -1.305 53.556 54.840 0.035 0.000 0.807 84 L CB 1.267 43.329 42.059 0.005 0.000 1.293 84 L HN 0.474 nan 8.230 nan 0.000 0.451 85 A N 0.060 122.884 122.820 0.005 0.000 2.402 85 A HA 0.720 5.040 4.320 -0.000 0.000 0.291 85 A C -0.453 177.127 177.584 -0.008 0.000 1.051 85 A CA -0.377 51.663 52.037 0.006 0.000 0.716 85 A CB 0.725 19.733 19.000 0.012 0.000 1.223 85 A HN 0.748 nan 8.150 nan 0.000 0.425 86 E N 0.363 120.559 120.200 -0.007 0.000 2.269 86 E HA -0.210 4.140 4.350 -0.000 0.000 0.223 86 E C 0.382 176.966 176.600 -0.025 0.000 1.244 86 E CA 1.600 57.993 56.400 -0.012 0.000 0.713 86 E CB -1.650 28.046 29.700 -0.007 0.000 1.178 86 E HN 1.557 nan 8.360 nan 0.000 0.370 87 G N 1.046 109.825 108.800 -0.036 0.000 3.582 87 G HA2 0.368 4.328 3.960 -0.000 0.000 0.302 87 G HA3 0.368 4.328 3.960 -0.000 0.000 0.302 87 G C -0.486 174.365 174.900 -0.082 0.000 1.418 87 G CA -0.766 44.297 45.100 -0.062 0.000 0.718 87 G HN -0.065 nan 8.290 nan 0.000 0.479 88 E N 0.802 120.957 120.200 -0.075 0.000 2.414 88 E HA 0.347 4.697 4.350 -0.000 0.000 0.263 88 E C 0.032 176.524 176.600 -0.180 0.000 1.000 88 E CA 0.389 56.740 56.400 -0.081 0.000 0.914 88 E CB 1.080 30.763 29.700 -0.028 0.000 0.948 88 E HN 0.381 nan 8.360 nan 0.000 0.444 89 E N 1.603 121.705 120.200 -0.163 0.000 2.199 89 E HA 0.300 4.650 4.350 -0.000 0.000 0.269 89 E C -1.134 175.391 176.600 -0.125 0.000 0.899 89 E CA -0.795 55.442 56.400 -0.271 0.000 0.772 89 E CB 0.530 30.135 29.700 -0.159 0.000 1.155 89 E HN 0.228 nan 8.360 nan 0.000 0.408 90 F N 2.887 122.834 119.950 -0.006 0.000 2.519 90 F HA -0.001 4.526 4.527 -0.000 0.000 0.381 90 F C 2.070 177.870 175.800 -0.000 0.000 1.076 90 F CA 0.205 58.203 58.000 -0.004 0.000 1.095 90 F CB -0.734 38.265 39.000 -0.003 0.000 1.046 90 F HN 0.554 nan 8.300 nan 0.000 0.559 91 T N 2.826 117.481 114.554 0.168 0.000 2.176 91 T HA -0.300 4.050 4.350 -0.000 0.000 0.197 91 T C 1.176 175.930 174.700 0.090 0.000 1.683 91 T CA 1.805 63.959 62.100 0.091 0.000 1.094 91 T CB -0.466 68.439 68.868 0.062 0.000 0.846 91 T HN 0.421 nan 8.240 nan 0.000 0.404 92 V N 1.984 121.950 119.914 0.086 0.000 2.992 92 V HA 0.275 4.395 4.120 -0.000 0.000 0.294 92 V C 1.292 177.440 176.094 0.091 0.000 1.254 92 V CA 0.336 62.682 62.300 0.077 0.000 1.359 92 V CB -0.269 31.593 31.823 0.064 0.000 0.914 92 V HN 0.919 nan 8.190 nan 0.000 0.519 93 G N 4.729 113.577 108.800 0.079 0.000 2.279 93 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.285 93 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.285 93 G C 0.518 175.472 174.900 0.089 0.000 0.910 93 G CA 0.746 45.894 45.100 0.080 0.000 1.477 93 G HN 1.048 nan 8.290 nan 0.000 0.385 94 Q N 2.007 121.866 119.800 0.097 0.000 2.436 94 Q HA -0.040 4.300 4.340 -0.000 0.000 0.209 94 Q C 1.565 177.608 176.000 0.073 0.000 0.965 94 Q CA 0.710 56.584 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 1.081 nan 8.270 nan 0.000 0.491 95 S N 0.103 115.837 115.700 0.057 0.000 3.275 95 S HA -0.181 4.289 4.470 -0.000 0.000 0.385 95 S C -0.052 174.555 174.600 0.013 0.000 0.887 95 S CA 0.524 58.749 58.200 0.041 0.000 1.346 95 S CB -2.638 60.590 63.200 0.047 0.000 0.955 95 S HN 0.446 nan 8.310 nan 0.000 0.587 96 I N 0.108 120.670 120.570 -0.013 0.000 2.301 96 I HA 0.625 4.795 4.170 -0.000 0.000 0.292 96 I C 0.732 176.800 176.117 -0.082 0.000 1.046 96 I CA -0.618 60.645 61.300 -0.063 0.000 1.282 96 I CB 1.185 39.120 38.000 -0.108 0.000 1.409 96 I HN 0.505 nan 8.210 nan 0.000 0.484 97 S N 4.318 119.971 115.700 -0.079 0.000 2.641 97 S HA 0.241 4.711 4.470 -0.000 0.000 0.261 97 S C 1.447 175.955 174.600 -0.154 0.000 1.257 97 S CA -0.575 57.578 58.200 -0.079 0.000 0.983 97 S CB 1.358 64.533 63.200 -0.042 0.000 0.990 97 S HN 0.533 nan 8.310 nan 0.000 0.572 98 V N 2.019 121.867 119.914 -0.110 0.000 2.660 98 V HA -0.196 3.924 4.120 -0.000 0.000 0.257 98 V C 2.297 178.296 176.094 -0.158 0.000 1.088 98 V CA 2.264 64.489 62.300 -0.124 0.000 1.106 98 V CB -1.930 29.913 31.823 0.033 0.000 0.686 98 V HN 0.934 nan 8.190 nan 0.000 0.481 99 E N 1.367 121.502 120.200 -0.108 0.000 2.187 99 E HA -0.275 4.075 4.350 -0.000 0.000 0.199 99 E C 1.988 178.509 176.600 -0.132 0.000 1.004 99 E CA 1.605 57.958 56.400 -0.079 0.000 0.813 99 E CB -0.953 28.712 29.700 -0.059 0.000 0.736 99 E HN 0.454 nan 8.360 nan 0.000 0.468 100 L N 0.274 121.327 121.223 -0.283 0.000 2.064 100 L HA -0.119 4.221 4.340 -0.000 0.000 0.216 100 L C 0.549 177.277 176.870 -0.236 0.000 1.077 100 L CA 1.697 56.322 54.840 -0.357 0.000 0.766 100 L CB -0.685 40.994 42.059 -0.633 0.000 0.890 100 L HN 0.157 nan 8.230 nan 0.000 0.435 101 F N -1.552 118.367 119.950 -0.052 0.000 2.399 101 F HA 0.423 4.950 4.527 -0.000 0.000 0.342 101 F C 0.855 176.634 175.800 -0.034 0.000 1.106 101 F CA -0.150 57.821 58.000 -0.047 0.000 1.196 101 F CB 1.116 40.087 39.000 -0.047 0.000 1.163 101 F HN 0.160 nan 8.300 nan 0.000 0.547 102 A N 1.190 124.110 122.820 0.166 0.000 3.402 102 A HA 0.043 4.363 4.320 -0.000 0.000 0.115 102 A C 0.224 177.838 177.584 0.051 0.000 1.337 102 A CA -0.373 51.713 52.037 0.080 0.000 1.496 102 A CB -0.498 18.530 19.000 0.047 0.000 1.304 102 A HN 0.495 nan 8.150 nan 0.000 0.582 103 D N 1.633 122.057 120.400 0.041 0.000 2.663 103 D HA 0.345 4.985 4.640 -0.000 0.000 0.243 103 D C -0.242 176.072 176.300 0.023 0.000 1.218 103 D CA 1.064 55.078 54.000 0.023 0.000 0.846 103 D CB 0.093 40.903 40.800 0.015 0.000 1.014 103 D HN 0.642 nan 8.370 nan 0.000 0.476 104 V N -1.468 118.463 119.914 0.028 0.000 2.445 104 V HA 0.345 4.465 4.120 -0.000 0.000 0.283 104 V C 0.653 176.726 176.094 -0.034 0.000 1.014 104 V CA -1.019 61.285 62.300 0.006 0.000 0.852 104 V CB 1.665 33.510 31.823 0.037 0.000 1.021 104 V HN -0.244 nan 8.190 nan 0.000 0.435 105 K N 2.121 122.499 120.400 -0.038 0.000 2.476 105 K HA 0.253 4.573 4.320 -0.000 0.000 0.196 105 K C 1.167 177.724 176.600 -0.073 0.000 1.025 105 K CA 0.344 56.600 56.287 -0.051 0.000 1.138 105 K CB 0.115 32.595 32.500 -0.033 0.000 0.860 105 K HN 0.751 nan 8.250 nan 0.000 0.515 106 K N -0.444 119.902 120.400 -0.089 0.000 2.118 106 K HA 0.221 4.541 4.320 -0.000 0.000 0.204 106 K C -0.151 176.360 176.600 -0.150 0.000 1.049 106 K CA 0.484 56.710 56.287 -0.101 0.000 1.016 106 K CB -0.075 32.373 32.500 -0.086 0.000 1.204 106 K HN -0.154 nan 8.250 nan 0.000 0.456 107 V N 0.425 120.212 119.914 -0.211 0.000 3.411 107 V HA -0.191 3.929 4.120 -0.000 0.000 0.490 107 V C -0.244 175.749 176.094 -0.167 0.000 0.682 107 V CA 0.681 62.817 62.300 -0.274 0.000 2.036 107 V CB -0.337 31.318 31.823 -0.280 0.000 2.478 107 V HN 0.681 nan 8.190 nan 0.000 0.504 108 D N 0.018 120.326 120.400 -0.154 0.000 3.195 108 D HA 0.499 5.139 4.640 -0.000 0.000 0.245 108 D C 0.032 176.288 176.300 -0.073 0.000 1.462 108 D CA 1.442 55.390 54.000 -0.086 0.000 1.259 108 D CB 0.938 41.708 40.800 -0.050 0.000 1.199 108 D HN 1.243 nan 8.370 nan 0.000 0.345 109 V N 0.680 120.553 119.914 -0.068 0.000 3.436 109 V HA -0.120 4.000 4.120 -0.000 0.000 0.491 109 V C -0.964 175.108 176.094 -0.036 0.000 0.682 109 V CA 0.552 62.819 62.300 -0.054 0.000 2.037 109 V CB -1.116 30.669 31.823 -0.063 0.000 2.477 109 V HN 0.343 nan 8.190 nan 0.000 0.505 110 T N 4.370 118.905 114.554 -0.032 0.000 3.201 110 T HA 0.564 4.914 4.350 -0.000 0.000 0.338 110 T C 0.577 175.257 174.700 -0.034 0.000 1.095 110 T CA 0.135 62.220 62.100 -0.025 0.000 1.426 110 T CB 1.149 70.012 68.868 -0.008 0.000 0.956 110 T HN 1.340 nan 8.240 nan 0.000 0.551 111 G N 1.438 110.216 108.800 -0.035 0.000 2.514 111 G HA2 0.397 4.357 3.960 -0.000 0.000 0.245 111 G HA3 0.397 4.357 3.960 -0.000 0.000 0.245 111 G C 0.850 175.738 174.900 -0.021 0.000 1.488 111 G CA -0.060 45.020 45.100 -0.034 0.000 1.063 111 G HN 0.441 nan 8.290 nan 0.000 0.557 112 T N -0.994 113.551 114.554 -0.016 0.000 3.266 112 T HA 0.404 4.754 4.350 -0.000 0.000 0.215 112 T C 0.743 175.429 174.700 -0.024 0.000 0.957 112 T CA 1.230 63.324 62.100 -0.011 0.000 1.730 112 T CB -0.232 68.633 68.868 -0.004 0.000 1.427 112 T HN 0.922 nan 8.240 nan 0.000 0.445 113 S N -0.894 114.788 115.700 -0.029 0.000 2.686 113 S HA 0.170 4.640 4.470 -0.000 0.000 0.273 113 S C 0.244 174.819 174.600 -0.043 0.000 1.060 113 S CA -0.251 57.923 58.200 -0.042 0.000 0.845 113 S CB 0.553 63.719 63.200 -0.057 0.000 1.086 113 S HN 0.495 nan 8.310 nan 0.000 0.461 114 K N 1.418 121.789 120.400 -0.048 0.000 2.160 114 K HA 0.122 4.442 4.320 -0.000 0.000 0.206 114 K C 1.223 177.793 176.600 -0.050 0.000 1.047 114 K CA 1.285 57.549 56.287 -0.039 0.000 0.930 114 K CB -1.117 31.361 32.500 -0.037 0.000 0.720 114 K HN 1.883 nan 8.250 nan 0.000 0.450 115 G N 2.489 111.238 108.800 -0.087 0.000 2.370 115 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.295 115 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.295 115 G C 0.376 175.179 174.900 -0.162 0.000 1.045 115 G CA 0.351 45.384 45.100 -0.111 0.000 1.199 115 G HN 0.239 nan 8.290 nan 0.000 0.513 116 K N 0.236 120.456 120.400 -0.300 0.000 1.975 116 K HA 0.218 4.538 4.320 -0.000 0.000 0.210 116 K C 2.373 178.363 176.600 -1.016 0.000 1.041 116 K CA 1.855 57.759 56.287 -0.638 0.000 0.942 116 K CB -0.574 31.430 32.500 -0.825 0.000 0.729 116 K HN 1.593 nan 8.250 nan 0.000 0.439 117 G N 0.681 108.940 108.800 -0.902 0.000 4.013 117 G HA2 -0.361 3.599 3.960 -0.000 0.000 0.255 117 G HA3 -0.361 3.599 3.960 -0.000 0.000 0.255 117 G C 1.171 175.745 174.900 -0.542 0.000 1.765 117 G CA 0.375 45.134 45.100 -0.568 0.000 1.396 117 G HN 0.199 nan 8.290 nan 0.000 0.605 118 F N 1.073 121.005 119.950 -0.030 0.000 2.115 118 F HA 0.107 4.634 4.527 -0.000 0.000 0.279 118 F C 2.238 178.018 175.800 -0.032 0.000 1.092 118 F CA 2.892 60.877 58.000 -0.027 0.000 1.346 118 F CB -1.420 37.566 39.000 -0.024 0.000 0.919 118 F HN 2.329 nan 8.300 nan 0.000 0.505 119 A N -0.173 122.656 122.820 0.014 0.000 5.858 119 A HA 0.355 4.675 4.320 -0.000 0.000 0.227 119 A C 0.771 178.396 177.584 0.070 0.000 2.391 119 A CA 0.302 52.328 52.037 -0.018 0.000 0.701 119 A CB -1.978 16.996 19.000 -0.042 0.000 0.868 119 A HN 2.890 nan 8.150 nan 0.000 0.333 120 G N -2.719 106.098 108.800 0.027 0.000 2.785 120 G HA2 0.522 4.482 3.960 -0.000 0.000 0.686 120 G HA3 0.522 4.482 3.960 -0.000 0.000 0.686 120 G C 0.657 175.555 174.900 -0.004 0.000 1.155 120 G CA 0.689 45.807 45.100 0.030 0.000 0.760 120 G HN 3.044 nan 8.290 nan 0.000 0.624 121 T N -1.299 113.218 114.554 -0.062 0.000 2.589 121 T HA 0.446 4.796 4.350 -0.000 0.000 0.342 121 T C 1.775 176.450 174.700 -0.043 0.000 1.044 121 T CA 1.560 63.542 62.100 -0.198 0.000 1.020 121 T CB 0.714 69.174 68.868 -0.681 0.000 1.070 121 T HN 2.330 nan 8.240 nan 0.000 0.524 122 V N -2.038 117.892 119.914 0.028 0.000 1.641 122 V HA -0.249 3.871 4.120 -0.000 0.000 0.051 122 V C 1.714 177.858 176.094 0.083 0.000 0.896 122 V CA 2.290 64.664 62.300 0.124 0.000 1.748 122 V CB -1.694 30.199 31.823 0.115 0.000 1.701 122 V HN 1.004 nan 8.190 nan 0.000 0.822 123 K N 0.129 120.552 120.400 0.039 0.000 2.446 123 K HA 0.250 4.570 4.320 -0.000 0.000 0.238 123 K C 1.704 178.264 176.600 -0.066 0.000 1.193 123 K CA 0.908 57.204 56.287 0.015 0.000 0.782 123 K CB -0.023 32.503 32.500 0.043 0.000 1.506 123 K HN 0.680 nan 8.250 nan 0.000 0.417 124 R N -0.786 119.596 120.500 -0.197 0.000 2.346 124 R HA 0.084 4.424 4.340 -0.000 0.000 0.225 124 R C 0.580 176.458 176.300 -0.704 0.000 0.987 124 R CA 0.528 56.349 56.100 -0.464 0.000 1.106 124 R CB -0.280 29.651 30.300 -0.615 0.000 1.090 124 R HN 0.252 nan 8.270 nan 0.000 0.502 125 W N -0.384 120.879 121.300 -0.062 0.000 1.686 125 W HA 0.298 4.957 4.660 -0.000 0.000 0.209 125 W C -0.576 176.015 176.519 0.120 0.000 0.828 125 W CA -0.858 56.472 57.345 -0.026 0.000 0.960 125 W CB 0.636 29.939 29.460 -0.261 0.000 0.883 125 W HN 0.071 nan 8.180 nan 0.000 0.533 126 N N 1.174 120.047 118.700 0.289 0.000 2.671 126 N HA -0.214 4.526 4.740 -0.000 0.000 0.261 126 N C -0.255 175.507 175.510 0.420 0.000 1.053 126 N CA 0.244 53.457 53.050 0.272 0.000 0.732 126 N CB -1.157 37.451 38.487 0.202 0.000 0.887 126 N HN 0.117 nan 8.380 nan 0.000 0.546 127 F N 0.024 120.056 119.950 0.136 0.000 2.284 127 F HA 0.386 4.913 4.527 -0.000 0.000 0.297 127 F C 1.452 177.293 175.800 0.068 0.000 1.215 127 F CA -0.783 57.274 58.000 0.095 0.000 1.120 127 F CB 0.545 39.600 39.000 0.092 0.000 1.426 127 F HN -0.016 nan 8.300 nan 0.000 0.514 128 R N 0.239 120.844 120.500 0.176 0.000 2.265 128 R HA 0.234 4.574 4.340 -0.000 0.000 0.319 128 R C -0.846 175.522 176.300 0.115 0.000 1.006 128 R CA -0.317 55.839 56.100 0.093 0.000 0.880 128 R CB 1.131 31.435 30.300 0.007 0.000 1.077 128 R HN 0.339 nan 8.270 nan 0.000 0.454 129 T N 4.697 119.312 114.554 0.102 0.000 2.754 129 T HA 0.028 4.378 4.350 -0.000 0.000 0.282 129 T C 0.319 175.064 174.700 0.075 0.000 0.923 129 T CA 0.002 62.159 62.100 0.095 0.000 1.164 129 T CB 0.059 68.972 68.868 0.076 0.000 0.873 129 T HN 0.350 nan 8.240 nan 0.000 0.537 130 Q N 2.259 122.111 119.800 0.085 0.000 2.614 130 Q HA 0.007 4.347 4.340 -0.000 0.000 0.244 130 Q C 0.031 176.070 176.000 0.064 0.000 1.097 130 Q CA -0.197 55.649 55.803 0.073 0.000 0.986 130 Q CB 0.278 29.068 28.738 0.085 0.000 1.308 130 Q HN 0.670 nan 8.270 nan 0.000 0.546 131 D N 0.021 120.459 120.400 0.062 0.000 2.581 131 D HA 0.056 4.696 4.640 -0.000 0.000 0.238 131 D C 0.254 176.558 176.300 0.007 0.000 1.145 131 D CA 0.433 54.466 54.000 0.054 0.000 0.866 131 D CB 0.391 41.245 40.800 0.091 0.000 1.151 131 D HN 0.555 nan 8.370 nan 0.000 0.500 132 A N 2.434 125.220 122.820 -0.057 0.000 2.021 132 A HA 0.054 4.374 4.320 -0.000 0.000 0.216 132 A C 1.391 178.798 177.584 -0.296 0.000 1.163 132 A CA 0.987 52.910 52.037 -0.190 0.000 0.676 132 A CB 0.127 19.039 19.000 -0.146 0.000 0.818 132 A HN 0.568 nan 8.150 nan 0.000 0.453 133 T N -2.643 111.787 114.554 -0.208 0.000 2.735 133 T HA 0.467 4.817 4.350 -0.000 0.000 0.262 133 T C -0.712 173.904 174.700 -0.141 0.000 0.955 133 T CA -0.235 61.706 62.100 -0.265 0.000 1.022 133 T CB 0.278 68.890 68.868 -0.427 0.000 1.455 133 T HN 0.413 nan 8.240 nan 0.000 0.583 134 H N 0.116 119.168 119.070 -0.029 0.000 2.794 134 H HA -0.170 4.386 4.556 -0.000 0.000 0.324 134 H C 1.080 176.410 175.328 0.003 0.000 1.037 134 H CA 1.349 57.391 56.048 -0.010 0.000 1.062 134 H CB -1.666 28.091 29.762 -0.008 0.000 1.622 134 H HN 1.307 nan 8.280 nan 0.000 0.371 135 G N 2.444 111.302 108.800 0.097 0.000 2.629 135 G HA2 -0.433 3.527 3.960 -0.000 0.000 0.313 135 G HA3 -0.433 3.527 3.960 -0.000 0.000 0.313 135 G C 0.241 175.197 174.900 0.094 0.000 1.217 135 G CA 1.488 46.638 45.100 0.082 0.000 0.994 135 G HN 1.473 nan 8.290 nan 0.000 0.549 136 N N -1.003 117.756 118.700 0.098 0.000 2.394 136 N HA -0.018 4.722 4.740 -0.000 0.000 0.288 136 N C -0.368 175.236 175.510 0.157 0.000 1.501 136 N CA 1.330 54.453 53.050 0.121 0.000 0.707 136 N CB -0.833 37.735 38.487 0.134 0.000 0.936 136 N HN 1.251 nan 8.380 nan 0.000 0.475 137 S N 4.517 120.275 115.700 0.097 0.000 2.508 137 S HA 0.497 4.967 4.470 -0.000 0.000 0.284 137 S C 0.349 174.954 174.600 0.009 0.000 1.192 137 S CA -0.849 57.386 58.200 0.058 0.000 1.070 137 S CB 1.277 64.498 63.200 0.035 0.000 1.004 137 S HN 0.601 nan 8.310 nan 0.000 0.493 138 L N 1.333 122.508 121.223 -0.081 0.000 3.941 138 L HA -0.189 4.151 4.340 -0.000 0.000 0.455 138 L C 0.481 177.314 176.870 -0.061 0.000 1.179 138 L CA 0.693 55.461 54.840 -0.119 0.000 0.782 138 L CB -3.237 38.786 42.059 -0.059 0.000 1.679 138 L HN 0.824 nan 8.230 nan 0.000 0.871 139 S N -2.546 113.138 115.700 -0.026 0.000 3.041 139 S HA 0.182 4.652 4.470 -0.000 0.000 0.244 139 S C 1.202 175.906 174.600 0.172 0.000 0.837 139 S CA -0.474 57.767 58.200 0.067 0.000 1.206 139 S CB 0.170 63.417 63.200 0.079 0.000 1.218 139 S HN 0.498 nan 8.310 nan 0.000 0.591 140 H N 2.919 122.008 119.070 0.031 0.000 2.466 140 H HA -0.046 4.510 4.556 -0.000 0.000 0.297 140 H C 0.962 176.313 175.328 0.038 0.000 1.113 140 H CA 1.443 57.508 56.048 0.029 0.000 1.273 140 H CB 0.011 29.784 29.762 0.019 0.000 1.371 140 H HN 0.593 nan 8.280 nan 0.000 0.528 141 R N -1.435 119.164 120.500 0.165 0.000 3.090 141 R HA 0.483 4.823 4.340 -0.000 0.000 0.279 141 R C -1.672 174.692 176.300 0.105 0.000 1.462 141 R CA -0.457 55.718 56.100 0.125 0.000 1.044 141 R CB 0.194 30.562 30.300 0.113 0.000 1.365 141 R HN 0.015 nan 8.270 nan 0.000 0.399 142 V N -0.912 119.073 119.914 0.118 0.000 3.232 142 V HA 0.673 4.793 4.120 -0.000 0.000 0.303 142 V C -2.131 174.067 176.094 0.173 0.000 1.311 142 V CA -1.970 60.399 62.300 0.115 0.000 1.061 142 V CB 1.485 33.356 31.823 0.081 0.000 1.085 142 V HN 0.386 nan 8.190 nan 0.000 0.447 143 P HA 0.257 nan 4.420 nan 0.000 0.203 143 P C 0.557 177.990 177.300 0.221 0.000 0.967 143 P CA 2.199 65.482 63.100 0.305 0.000 0.946 143 P CB -0.425 31.401 31.700 0.210 0.000 0.690 144 G N -1.655 107.228 108.800 0.138 0.000 3.226 144 G HA2 0.158 4.118 3.960 -0.000 0.000 0.685 144 G HA3 0.158 4.118 3.960 -0.000 0.000 0.685 144 G C -0.272 174.659 174.900 0.052 0.000 1.207 144 G CA -0.315 44.830 45.100 0.076 0.000 0.877 144 G HN 0.455 nan 8.290 nan 0.000 0.585 145 S N 0.766 116.489 115.700 0.038 0.000 3.691 145 S HA -0.237 4.233 4.470 -0.000 0.000 0.273 145 S C 2.008 176.629 174.600 0.035 0.000 0.803 145 S CA 1.414 59.631 58.200 0.028 0.000 1.363 145 S CB -1.239 61.968 63.200 0.012 0.000 1.509 145 S HN 1.923 nan 8.310 nan 0.000 0.442 146 I N 2.678 123.277 120.570 0.048 0.000 2.113 146 I HA 0.165 4.335 4.170 -0.000 0.000 0.238 146 I C 1.706 177.861 176.117 0.063 0.000 1.070 146 I CA 1.070 62.405 61.300 0.057 0.000 1.332 146 I CB -1.163 36.869 38.000 0.052 0.000 1.044 146 I HN 0.599 nan 8.210 nan 0.000 0.402 147 G N -0.248 108.588 108.800 0.060 0.000 2.857 147 G HA2 0.451 4.411 3.960 -0.000 0.000 0.217 147 G HA3 0.451 4.411 3.960 -0.000 0.000 0.217 147 G C 0.158 175.107 174.900 0.081 0.000 1.357 147 G CA -0.229 44.926 45.100 0.092 0.000 1.033 147 G HN 0.320 nan 8.290 nan 0.000 0.571 148 Q N -0.980 118.878 119.800 0.097 0.000 2.429 148 Q HA 0.306 4.646 4.340 -0.000 0.000 0.230 148 Q C 0.354 176.378 176.000 0.039 0.000 0.970 148 Q CA -0.013 55.834 55.803 0.073 0.000 0.778 148 Q CB 0.041 28.845 28.738 0.110 0.000 2.016 148 Q HN 0.496 nan 8.270 nan 0.000 0.543 149 N N -1.048 117.671 118.700 0.033 0.000 3.667 149 N HA 0.029 4.769 4.740 -0.000 0.000 0.347 149 N C 0.772 176.282 175.510 0.000 0.000 1.550 149 N CA -0.230 52.827 53.050 0.013 0.000 0.731 149 N CB 0.602 39.097 38.487 0.014 0.000 2.741 149 N HN 0.207 nan 8.380 nan 0.000 0.555 150 Q N 0.342 120.141 119.800 -0.001 0.000 1.956 150 Q HA -0.145 4.195 4.340 -0.000 0.000 0.208 150 Q C 1.246 177.241 176.000 -0.008 0.000 0.998 150 Q CA 3.247 59.045 55.803 -0.008 0.000 0.855 150 Q CB -0.501 28.234 28.738 -0.005 0.000 0.928 150 Q HN 0.700 nan 8.270 nan 0.000 0.418 151 T N 1.276 115.834 114.554 0.005 0.000 2.624 151 T HA -0.192 4.158 4.350 -0.000 0.000 0.266 151 T C -0.832 173.877 174.700 0.014 0.000 1.050 151 T CA 2.072 64.180 62.100 0.014 0.000 1.163 151 T CB -1.426 67.459 68.868 0.028 0.000 0.861 151 T HN 0.416 nan 8.240 nan 0.000 0.443 152 P HA 0.066 nan 4.420 nan 0.000 0.218 152 P C 1.415 178.633 177.300 -0.137 0.000 1.149 152 P CA 1.637 64.737 63.100 -0.000 0.000 0.817 152 P CB -0.433 31.304 31.700 0.061 0.000 0.785 153 G N -0.892 107.849 108.800 -0.098 0.000 3.909 153 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.218 153 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.218 153 G C 0.563 175.379 174.900 -0.140 0.000 1.404 153 G CA 0.973 46.006 45.100 -0.111 0.000 0.905 153 G HN 0.623 nan 8.290 nan 0.000 0.589 154 K N -0.544 119.712 120.400 -0.241 0.000 1.790 154 K HA 0.733 5.053 4.320 -0.000 0.000 0.263 154 K C -0.734 175.679 176.600 -0.313 0.000 0.838 154 K CA 0.172 56.325 56.287 -0.223 0.000 0.662 154 K CB 0.497 32.883 32.500 -0.191 0.000 2.216 154 K HN 0.877 nan 8.250 nan 0.000 0.769 155 V N 2.048 121.811 119.914 -0.251 0.000 2.350 155 V HA 0.394 4.514 4.120 -0.000 0.000 0.285 155 V C -0.488 175.509 176.094 -0.162 0.000 1.014 155 V CA -0.863 61.336 62.300 -0.168 0.000 0.831 155 V CB 0.194 31.998 31.823 -0.031 0.000 1.000 155 V HN 0.488 nan 8.190 nan 0.000 0.433 156 F N 2.466 122.408 119.950 -0.014 0.000 2.623 156 F HA 0.078 4.605 4.527 -0.000 0.000 0.383 156 F C 1.272 177.063 175.800 -0.015 0.000 1.077 156 F CA -0.028 57.964 58.000 -0.014 0.000 1.268 156 F CB 0.128 39.117 39.000 -0.019 0.000 1.053 156 F HN 0.385 nan 8.300 nan 0.000 0.571 157 K N 2.540 123.020 120.400 0.134 0.000 2.453 157 K HA 0.265 4.585 4.320 -0.000 0.000 0.280 157 K C 0.990 177.641 176.600 0.084 0.000 1.045 157 K CA 0.844 57.180 56.287 0.083 0.000 1.059 157 K CB 0.015 32.551 32.500 0.061 0.000 0.901 157 K HN 0.995 nan 8.250 nan 0.000 0.475 158 G N 2.331 111.165 108.800 0.057 0.000 2.705 158 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.193 158 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.193 158 G C -0.120 174.753 174.900 -0.044 0.000 1.015 158 G CA -0.716 44.398 45.100 0.025 0.000 0.743 158 G HN 0.446 nan 8.290 nan 0.000 0.476 159 K N 2.433 122.826 120.400 -0.013 0.000 2.272 159 K HA -0.018 4.301 4.320 -0.000 0.000 0.259 159 K C 0.338 176.848 176.600 -0.150 0.000 1.280 159 K CA 0.542 56.799 56.287 -0.050 0.000 1.275 159 K CB -0.323 32.196 32.500 0.031 0.000 0.800 159 K HN 0.531 nan 8.250 nan 0.000 0.484 160 K N 4.679 124.833 120.400 -0.410 0.000 2.405 160 K HA -0.095 4.225 4.320 -0.000 0.000 0.276 160 K C 0.556 176.866 176.600 -0.483 0.000 1.099 160 K CA 0.714 56.446 56.287 -0.926 0.000 1.120 160 K CB -0.099 31.170 32.500 -2.051 0.000 0.877 160 K HN 0.485 nan 8.250 nan 0.000 0.472 161 M N 0.774 120.304 119.600 -0.116 0.000 2.197 161 M HA 0.504 4.984 4.480 -0.000 0.000 0.226 161 M C -0.610 175.768 176.300 0.129 0.000 0.970 161 M CA -0.687 54.611 55.300 -0.002 0.000 1.036 161 M CB 1.364 33.974 32.600 0.018 0.000 2.437 161 M HN 0.626 nan 8.290 nan 0.000 0.432 162 A N 1.504 124.428 122.820 0.174 0.000 6.484 162 A HA 0.272 4.592 4.320 -0.000 0.000 0.261 162 A C 0.479 178.136 177.584 0.123 0.000 2.084 162 A CA 0.670 52.777 52.037 0.117 0.000 0.721 162 A CB -2.001 17.034 19.000 0.059 0.000 1.059 162 A HN 2.978 nan 8.150 nan 0.000 0.382 163 G N -2.205 106.614 108.800 0.032 0.000 2.764 163 G HA2 0.544 4.504 3.960 -0.000 0.000 0.678 163 G HA3 0.544 4.504 3.960 -0.000 0.000 0.678 163 G C -0.570 174.280 174.900 -0.083 0.000 1.341 163 G CA 0.720 45.821 45.100 0.001 0.000 0.836 163 G HN 2.487 nan 8.290 nan 0.000 0.632 164 Q N 0.946 120.694 119.800 -0.087 0.000 3.251 164 Q HA 0.129 4.469 4.340 -0.000 0.000 0.380 164 Q C 0.494 176.371 176.000 -0.204 0.000 1.047 164 Q CA 1.074 56.791 55.803 -0.144 0.000 1.231 164 Q CB 0.134 28.808 28.738 -0.106 0.000 1.012 164 Q HN 0.816 nan 8.270 nan 0.000 0.438 165 M N 5.008 124.432 119.600 -0.292 0.000 2.066 165 M HA 0.581 5.061 4.480 -0.000 0.000 0.340 165 M C -0.230 175.891 176.300 -0.299 0.000 1.053 165 M CA 0.712 55.824 55.300 -0.313 0.000 0.983 165 M CB 0.305 32.697 32.600 -0.347 0.000 1.520 165 M HN 0.854 nan 8.290 nan 0.000 0.428 166 G N 3.299 111.970 108.800 -0.215 0.000 2.343 166 G HA2 -0.120 3.840 3.960 -0.000 0.000 0.465 166 G HA3 -0.120 3.840 3.960 -0.000 0.000 0.465 166 G C -1.256 173.571 174.900 -0.122 0.000 1.282 166 G CA -0.950 44.050 45.100 -0.167 0.000 0.996 166 G HN 0.841 nan 8.290 nan 0.000 0.521 167 N N 1.095 119.740 118.700 -0.091 0.000 2.527 167 N HA -0.126 4.614 4.740 -0.000 0.000 0.293 167 N C -0.117 175.360 175.510 -0.054 0.000 1.283 167 N CA 2.258 55.270 53.050 -0.062 0.000 0.702 167 N CB -0.935 37.517 38.487 -0.058 0.000 0.937 167 N HN 1.324 nan 8.380 nan 0.000 0.536 168 E N -0.596 119.578 120.200 -0.044 0.000 2.748 168 E HA 0.196 4.546 4.350 -0.000 0.000 0.320 168 E C 0.393 176.977 176.600 -0.027 0.000 0.996 168 E CA -0.855 55.523 56.400 -0.036 0.000 0.835 168 E CB 0.962 30.631 29.700 -0.051 0.000 1.265 168 E HN 0.118 nan 8.360 nan 0.000 0.420 169 R N 0.732 121.224 120.500 -0.013 0.000 2.312 169 R HA -0.277 4.063 4.340 -0.000 0.000 0.233 169 R C 0.816 177.107 176.300 -0.015 0.000 1.097 169 R CA 2.987 59.083 56.100 -0.007 0.000 0.864 169 R CB -1.652 28.649 30.300 0.001 0.000 0.987 169 R HN 1.132 nan 8.270 nan 0.000 0.405 170 V N -1.081 118.821 119.914 -0.019 0.000 4.591 170 V HA -0.248 3.872 4.120 -0.000 0.000 0.449 170 V C 0.265 176.346 176.094 -0.020 0.000 0.685 170 V CA 1.237 63.523 62.300 -0.024 0.000 1.751 170 V CB -1.422 30.379 31.823 -0.035 0.000 2.089 170 V HN 0.568 nan 8.190 nan 0.000 0.491 171 T N 2.985 117.530 114.554 -0.015 0.000 2.914 171 T HA 0.739 5.089 4.350 -0.000 0.000 0.313 171 T C 0.837 175.524 174.700 -0.022 0.000 1.137 171 T CA 0.459 62.550 62.100 -0.016 0.000 0.946 171 T CB 1.555 70.418 68.868 -0.008 0.000 1.558 171 T HN 1.146 nan 8.240 nan 0.000 0.565 172 V N -1.057 118.842 119.914 -0.025 0.000 3.359 172 V HA 0.347 4.467 4.120 -0.000 0.000 0.204 172 V C -0.356 175.720 176.094 -0.030 0.000 1.410 172 V CA -0.164 62.119 62.300 -0.029 0.000 1.303 172 V CB -0.612 31.189 31.823 -0.037 0.000 1.198 172 V HN 0.988 nan 8.190 nan 0.000 0.531 173 Q N 0.522 120.301 119.800 -0.035 0.000 3.224 173 Q HA -0.108 4.232 4.340 -0.000 0.000 0.027 173 Q C 0.221 176.195 176.000 -0.044 0.000 1.704 173 Q CA 0.543 56.324 55.803 -0.037 0.000 0.244 173 Q CB -0.887 27.836 28.738 -0.024 0.000 0.584 173 Q HN 0.716 nan 8.270 nan 0.000 0.322 174 S N 0.726 116.395 115.700 -0.053 0.000 4.016 174 S HA -0.212 4.258 4.470 -0.000 0.000 0.628 174 S C -0.934 173.623 174.600 -0.071 0.000 2.043 174 S CA 0.521 58.688 58.200 -0.056 0.000 3.948 174 S CB -0.902 62.273 63.200 -0.042 0.000 0.230 174 S HN 1.564 nan 8.310 nan 0.000 0.724 175 L N 0.931 122.117 121.223 -0.061 0.000 2.443 175 L HA -0.085 4.255 4.340 -0.000 0.000 0.645 175 L C -0.745 176.081 176.870 -0.074 0.000 1.007 175 L CA 0.435 55.236 54.840 -0.066 0.000 1.350 175 L CB -1.082 40.931 42.059 -0.077 0.000 2.011 175 L HN 0.656 nan 8.230 nan 0.000 0.954 176 D N 2.733 123.097 120.400 -0.059 0.000 2.450 176 D HA 0.316 4.955 4.640 -0.000 0.000 0.247 176 D C 0.798 177.062 176.300 -0.060 0.000 1.162 176 D CA 0.093 54.059 54.000 -0.056 0.000 0.879 176 D CB 1.205 41.980 40.800 -0.042 0.000 1.163 176 D HN 0.370 nan 8.370 nan 0.000 0.472 177 V N 0.937 120.812 119.914 -0.065 0.000 3.503 177 V HA 0.156 4.276 4.120 -0.000 0.000 0.300 177 V C 0.882 176.953 176.094 -0.039 0.000 1.099 177 V CA -0.274 61.989 62.300 -0.061 0.000 1.117 177 V CB 0.879 32.664 31.823 -0.063 0.000 1.122 177 V HN 0.387 nan 8.190 nan 0.000 0.476 178 V N 0.451 120.348 119.914 -0.029 0.000 3.442 178 V HA 0.387 4.507 4.120 -0.000 0.000 0.205 178 V C 0.706 176.796 176.094 -0.006 0.000 1.320 178 V CA 0.107 62.396 62.300 -0.019 0.000 1.306 178 V CB 0.210 32.019 31.823 -0.022 0.000 1.267 178 V HN 0.903 nan 8.190 nan 0.000 0.538 179 R N 0.073 120.572 120.500 -0.002 0.000 2.631 179 R HA 0.394 4.734 4.340 -0.000 0.000 0.289 179 R C -0.064 176.248 176.300 0.020 0.000 1.303 179 R CA -0.122 55.984 56.100 0.010 0.000 0.989 179 R CB 1.976 32.282 30.300 0.010 0.000 1.208 179 R HN 0.156 nan 8.270 nan 0.000 0.461 180 V N 0.167 120.101 119.914 0.033 0.000 3.078 180 V HA -0.154 3.966 4.120 -0.000 0.000 0.265 180 V C 0.833 176.956 176.094 0.048 0.000 1.122 180 V CA 1.021 63.357 62.300 0.061 0.000 1.141 180 V CB -0.903 30.974 31.823 0.090 0.000 0.735 180 V HN 0.751 nan 8.190 nan 0.000 0.498 181 D N 0.863 121.282 120.400 0.031 0.000 3.941 181 D HA 0.020 4.660 4.640 -0.000 0.000 0.225 181 D C 0.978 177.292 176.300 0.024 0.000 1.298 181 D CA 0.679 54.694 54.000 0.024 0.000 0.835 181 D CB 0.309 41.120 40.800 0.019 0.000 1.205 181 D HN 0.374 nan 8.370 nan 0.000 0.644 182 A N 4.223 127.056 122.820 0.021 0.000 3.187 182 A HA 0.137 4.457 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 0.803 52.851 52.037 0.018 0.000 0.741 182 A CB -0.393 18.613 19.000 0.011 0.000 1.079 182 A HN 0.662 nan 8.150 nan 0.000 0.486 183 E N -1.826 118.382 120.200 0.012 0.000 3.426 183 E HA -0.251 4.099 4.350 -0.000 0.000 0.291 183 E C 0.441 177.048 176.600 0.013 0.000 0.898 183 E CA 1.620 58.027 56.400 0.012 0.000 0.970 183 E CB -1.318 28.389 29.700 0.012 0.000 1.489 183 E HN 0.796 nan 8.360 nan 0.000 0.461 184 R N -1.955 118.553 120.500 0.014 0.000 2.483 184 R HA 0.119 4.459 4.340 -0.000 0.000 0.170 184 R C -0.537 175.773 176.300 0.017 0.000 0.555 184 R CA -0.194 55.915 56.100 0.015 0.000 0.781 184 R CB -0.818 29.491 30.300 0.014 0.000 1.238 184 R HN 0.015 nan 8.270 nan 0.000 0.549 185 N N 0.922 119.632 118.700 0.017 0.000 2.696 185 N HA -0.185 4.555 4.740 -0.000 0.000 0.256 185 N C -0.908 174.617 175.510 0.024 0.000 1.031 185 N CA 0.995 54.057 53.050 0.020 0.000 0.730 185 N CB -0.695 37.804 38.487 0.020 0.000 0.894 185 N HN 0.277 nan 8.380 nan 0.000 0.544 186 L N -0.069 121.170 121.223 0.026 0.000 2.271 186 L HA 0.843 5.183 4.340 -0.000 0.000 0.265 186 L C -0.240 176.654 176.870 0.040 0.000 1.013 186 L CA -0.916 53.941 54.840 0.027 0.000 0.820 186 L CB 1.569 43.640 42.059 0.020 0.000 1.352 186 L HN 0.260 nan 8.230 nan 0.000 0.443 187 L N 0.858 122.100 121.223 0.032 0.000 2.700 187 L HA 0.537 4.877 4.340 -0.000 0.000 0.255 187 L C -2.194 174.679 176.870 0.005 0.000 0.933 187 L CA -0.247 54.613 54.840 0.034 0.000 0.920 187 L CB 1.734 43.829 42.059 0.060 0.000 1.472 187 L HN 0.343 nan 8.230 nan 0.000 0.426 188 L N 5.773 126.992 121.223 -0.006 0.000 2.388 188 L HA 0.591 4.931 4.340 -0.000 0.000 0.267 188 L C 0.634 177.481 176.870 -0.039 0.000 0.995 188 L CA -0.837 53.990 54.840 -0.022 0.000 0.864 188 L CB 1.436 43.484 42.059 -0.017 0.000 1.216 188 L HN 0.657 nan 8.230 nan 0.000 0.430 189 V N 0.584 120.467 119.914 -0.051 0.000 5.415 189 V HA 0.336 4.456 4.120 -0.000 0.000 0.236 189 V C 1.084 177.144 176.094 -0.057 0.000 1.312 189 V CA 0.157 62.417 62.300 -0.066 0.000 0.815 189 V CB 0.297 32.075 31.823 -0.074 0.000 1.250 189 V HN 0.685 nan 8.190 nan 0.000 0.345 190 K N 0.045 120.411 120.400 -0.057 0.000 2.464 190 K HA 0.399 4.719 4.320 -0.000 0.000 0.206 190 K C 0.396 176.966 176.600 -0.050 0.000 1.186 190 K CA 0.835 57.091 56.287 -0.052 0.000 0.990 190 K CB 0.693 33.163 32.500 -0.050 0.000 1.003 190 K HN 1.408 nan 8.250 nan 0.000 0.562 191 G N 0.247 109.018 108.800 -0.049 0.000 2.484 191 G HA2 0.324 4.284 3.960 -0.000 0.000 0.685 191 G HA3 0.324 4.284 3.960 -0.000 0.000 0.685 191 G C -0.953 173.923 174.900 -0.040 0.000 1.294 191 G CA -0.185 44.888 45.100 -0.045 0.000 0.879 191 G HN 0.702 nan 8.290 nan 0.000 0.646 192 A N -1.824 120.975 122.820 -0.036 0.000 2.009 192 A HA 0.475 4.795 4.320 -0.000 0.000 0.247 192 A C 0.754 178.318 177.584 -0.034 0.000 1.355 192 A CA 1.245 53.263 52.037 -0.032 0.000 0.696 192 A CB -1.890 17.092 19.000 -0.030 0.000 1.175 192 A HN 2.679 nan 8.150 nan 0.000 0.279 193 V N 0.639 120.534 119.914 -0.032 0.000 2.841 193 V HA 0.972 5.092 4.120 -0.000 0.000 0.310 193 V C -1.609 174.467 176.094 -0.030 0.000 1.090 193 V CA -1.506 60.774 62.300 -0.034 0.000 0.930 193 V CB 1.892 33.692 31.823 -0.038 0.000 1.014 193 V HN 0.898 nan 8.190 nan 0.000 0.425 194 P HA 0.251 nan 4.420 nan 0.000 0.273 194 P C 0.458 177.743 177.300 -0.026 0.000 1.252 194 P CA 1.384 64.467 63.100 -0.029 0.000 0.809 194 P CB 0.147 31.829 31.700 -0.030 0.000 1.017 195 G N -0.765 108.022 108.800 -0.023 0.000 3.144 195 G HA2 0.073 4.033 3.960 -0.000 0.000 0.247 195 G HA3 0.073 4.033 3.960 -0.000 0.000 0.247 195 G C 0.263 175.155 174.900 -0.014 0.000 0.899 195 G CA -0.195 44.895 45.100 -0.018 0.000 0.822 195 G HN 0.702 nan 8.290 nan 0.000 0.362 196 A N 3.447 126.261 122.820 -0.010 0.000 2.981 196 A HA 0.683 5.003 4.320 -0.000 0.000 0.280 196 A C 1.328 178.910 177.584 -0.003 0.000 1.743 196 A CA 1.114 53.147 52.037 -0.006 0.000 1.430 196 A CB -0.724 18.275 19.000 -0.001 0.000 1.085 196 A HN 2.426 nan 8.150 nan 0.000 0.597 197 T N -0.384 114.166 114.554 -0.006 0.000 0.543 197 T HA 0.137 4.487 4.350 -0.000 0.000 0.774 197 T C 1.541 176.241 174.700 0.001 0.000 0.992 197 T CA 1.119 63.217 62.100 -0.003 0.000 4.075 197 T CB -1.203 67.665 68.868 -0.000 0.000 2.302 197 T HN 2.486 nan 8.240 nan 0.000 0.398 198 G N 2.404 111.205 108.800 0.002 0.000 2.900 198 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.223 198 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.223 198 G C 0.450 175.355 174.900 0.008 0.000 1.293 198 G CA 0.434 45.539 45.100 0.008 0.000 0.792 198 G HN 1.977 nan 8.290 nan 0.000 0.527 199 S N 2.421 118.123 115.700 0.005 0.000 2.642 199 S HA 0.332 4.802 4.470 -0.000 0.000 0.308 199 S C -0.021 174.573 174.600 -0.009 0.000 1.255 199 S CA 0.687 58.890 58.200 0.005 0.000 1.057 199 S CB 0.641 63.840 63.200 -0.003 0.000 0.785 199 S HN 0.542 nan 8.310 nan 0.000 0.500 200 D N 1.759 122.157 120.400 -0.004 0.000 2.389 200 D HA 0.452 5.092 4.640 -0.000 0.000 0.247 200 D C -0.115 176.120 176.300 -0.108 0.000 1.128 200 D CA 0.084 54.044 54.000 -0.066 0.000 0.884 200 D CB 0.373 41.141 40.800 -0.053 0.000 1.194 200 D HN 0.339 nan 8.370 nan 0.000 0.441 201 L N 1.199 122.331 121.223 -0.150 0.000 2.354 201 L HA 0.582 4.922 4.340 -0.000 0.000 0.269 201 L C -0.749 176.019 176.870 -0.170 0.000 1.005 201 L CA -1.208 53.556 54.840 -0.126 0.000 0.819 201 L CB 1.425 43.439 42.059 -0.075 0.000 1.311 201 L HN 0.161 nan 8.230 nan 0.000 0.423 202 I N 2.447 122.949 120.570 -0.113 0.000 2.388 202 I HA 0.292 4.462 4.170 -0.000 0.000 0.281 202 I C -0.052 176.093 176.117 0.046 0.000 1.046 202 I CA -0.161 61.113 61.300 -0.043 0.000 1.187 202 I CB 1.501 39.482 38.000 -0.032 0.000 1.351 202 I HN 0.279 nan 8.210 nan 0.000 0.472 203 V N 7.739 127.697 119.914 0.074 0.000 2.644 203 V HA 0.748 4.868 4.120 -0.000 0.000 0.295 203 V C -0.251 175.890 176.094 0.079 0.000 1.053 203 V CA -0.041 62.267 62.300 0.014 0.000 0.987 203 V CB 1.292 33.097 31.823 -0.030 0.000 1.006 203 V HN 0.871 nan 8.190 nan 0.000 0.472 204 K N 5.671 125.987 120.400 -0.139 0.000 2.685 204 K HA 0.481 4.801 4.320 -0.000 0.000 0.290 204 K C -3.329 173.129 176.600 -0.236 0.000 1.018 204 K CA -1.504 54.731 56.287 -0.087 0.000 0.860 204 K CB 1.865 34.381 32.500 0.026 0.000 1.498 204 K HN 0.369 nan 8.250 nan 0.000 0.390 205 P HA -0.029 nan 4.420 nan 0.000 0.263 205 P C -0.078 177.170 177.300 -0.086 0.000 1.195 205 P CA 0.267 63.289 63.100 -0.130 0.000 0.762 205 P CB 0.556 32.240 31.700 -0.026 0.000 0.799 206 A N 4.478 127.242 122.820 -0.094 0.000 2.519 206 A HA 0.011 4.331 4.320 -0.000 0.000 0.275 206 A C 1.725 179.288 177.584 -0.035 0.000 1.082 206 A CA 0.268 52.268 52.037 -0.061 0.000 0.841 206 A CB -0.893 18.072 19.000 -0.059 0.000 0.984 206 A HN 0.538 nan 8.150 nan 0.000 0.531 207 V N 1.327 121.229 119.914 -0.021 0.000 2.546 207 V HA -0.163 3.957 4.120 -0.000 0.000 0.254 207 V C 1.154 177.244 176.094 -0.007 0.000 1.076 207 V CA 1.972 64.268 62.300 -0.007 0.000 1.087 207 V CB -1.120 30.707 31.823 0.006 0.000 0.674 207 V HN 0.738 nan 8.190 nan 0.000 0.470 208 K N 0.282 120.675 120.400 -0.012 0.000 2.120 208 K HA 0.596 4.916 4.320 -0.000 0.000 0.245 208 K C 0.540 177.133 176.600 -0.013 0.000 1.024 208 K CA 0.077 56.358 56.287 -0.010 0.000 0.906 208 K CB 1.050 33.542 32.500 -0.012 0.000 1.051 208 K HN 0.482 nan 8.250 nan 0.000 0.491 209 A N 0.000 122.814 122.820 -0.010 0.000 2.254 209 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 209 A CA 0.000 52.031 52.037 -0.010 0.000 0.836 209 A CB 0.000 18.996 19.000 -0.007 0.000 0.831 209 A HN 0.000 nan 8.150 nan 0.000 0.486