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 3fik_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 0.000 176.398 176.300 0.163 0.000 1.140 1 M CA 0.000 55.390 55.300 0.151 0.000 0.988 1 M CB 0.000 32.667 32.600 0.112 0.000 1.302 2 I N 2.522 123.207 120.570 0.193 0.000 2.993 2 I HA 0.345 4.515 4.170 0.001 0.000 0.301 2 I C 0.385 176.535 176.117 0.054 0.000 1.229 2 I CA 0.812 62.194 61.300 0.136 0.000 1.435 2 I CB -0.774 37.229 38.000 0.005 0.000 1.328 2 I HN 0.372 nan 8.210 nan 0.000 0.584 3 G N 5.583 114.270 108.800 -0.188 0.000 2.568 3 G HA2 0.588 4.548 3.960 0.001 0.000 0.293 3 G HA3 0.588 4.548 3.960 0.001 0.000 0.293 3 G C -0.579 174.023 174.900 -0.495 0.000 1.347 3 G CA -0.856 44.109 45.100 -0.224 0.000 1.039 3 G HN 0.562 nan 8.290 nan 0.000 0.523 4 L N -0.612 120.452 121.223 -0.266 0.000 2.341 4 L HA 0.496 4.836 4.340 0.001 0.000 0.267 4 L C -0.122 176.633 176.870 -0.191 0.000 1.009 4 L CA -1.000 53.694 54.840 -0.243 0.000 0.819 4 L CB 1.715 43.721 42.059 -0.088 0.000 1.323 4 L HN 0.188 nan 8.230 nan 0.000 0.425 5 V N 1.675 121.465 119.914 -0.206 0.000 2.364 5 V HA 0.638 4.758 4.120 0.001 0.000 0.272 5 V C 0.802 176.806 176.094 -0.150 0.000 1.036 5 V CA -0.263 61.886 62.300 -0.251 0.000 0.880 5 V CB 0.864 32.383 31.823 -0.506 0.000 0.991 5 V HN 0.963 nan 8.190 nan 0.000 0.460 6 G N 4.144 112.876 108.800 -0.113 0.000 2.782 6 G HA2 0.658 4.618 3.960 0.001 0.000 0.201 6 G HA3 0.658 4.618 3.960 0.001 0.000 0.201 6 G C -0.672 174.197 174.900 -0.052 0.000 1.374 6 G CA -0.516 44.546 45.100 -0.064 0.000 1.039 6 G HN 0.616 nan 8.290 nan 0.000 0.576 7 K N -0.789 119.595 120.400 -0.027 0.000 2.562 7 K HA 0.343 4.663 4.320 0.001 0.000 0.267 7 K C -0.928 175.667 176.600 -0.008 0.000 0.938 7 K CA -0.704 55.577 56.287 -0.011 0.000 0.840 7 K CB 2.381 34.884 32.500 0.005 0.000 1.390 7 K HN 0.428 nan 8.250 nan 0.000 0.428 8 K N 1.441 121.839 120.400 -0.003 0.000 2.117 8 K HA 0.338 4.658 4.320 0.001 0.000 0.240 8 K C -0.163 176.440 176.600 0.005 0.000 1.031 8 K CA -0.152 56.134 56.287 -0.001 0.000 0.909 8 K CB 1.421 33.920 32.500 -0.001 0.000 1.097 8 K HN 0.326 nan 8.250 nan 0.000 0.492 9 V N -0.969 118.948 119.914 0.006 0.000 3.273 9 V HA 0.373 4.493 4.120 0.001 0.000 0.208 9 V C -0.239 175.861 176.094 0.009 0.000 1.464 9 V CA 1.012 63.318 62.300 0.009 0.000 1.270 9 V CB 0.803 32.632 31.823 0.010 0.000 1.161 9 V HN 1.035 nan 8.190 nan 0.000 0.512 10 G N 0.708 109.513 108.800 0.007 0.000 2.345 10 G HA2 0.316 4.277 3.960 0.001 0.000 0.310 10 G HA3 0.316 4.277 3.960 0.001 0.000 0.310 10 G C -1.215 173.690 174.900 0.009 0.000 1.476 10 G CA -0.434 44.671 45.100 0.008 0.000 0.978 10 G HN 0.190 nan 8.290 nan 0.000 0.656 11 M N 0.737 120.341 119.600 0.008 0.000 2.227 11 M HA 0.752 5.233 4.480 0.001 0.000 0.316 11 M C 0.786 177.096 176.300 0.017 0.000 1.144 11 M CA -0.068 55.236 55.300 0.008 0.000 1.121 11 M CB 0.639 33.240 32.600 0.002 0.000 1.440 11 M HN 1.224 nan 8.290 nan 0.000 0.473 12 T N -0.962 113.604 114.554 0.020 0.000 2.775 12 T HA 0.517 4.867 4.350 0.001 0.000 0.320 12 T C -0.425 174.293 174.700 0.029 0.000 1.597 12 T CA -1.211 60.913 62.100 0.040 0.000 1.022 12 T CB 1.423 70.329 68.868 0.063 0.000 1.485 12 T HN 0.589 nan 8.240 nan 0.000 0.494 13 R N 0.114 120.639 120.500 0.042 0.000 2.784 13 R HA 0.536 4.876 4.340 0.001 0.000 0.266 13 R C -0.331 176.006 176.300 0.061 0.000 1.044 13 R CA -0.385 55.691 56.100 -0.041 0.000 1.151 13 R CB 0.335 30.520 30.300 -0.191 0.000 1.037 13 R HN 0.666 nan 8.270 nan 0.000 0.478 14 I N 2.481 123.035 120.570 -0.028 0.000 2.468 14 I HA 0.285 4.455 4.170 0.001 0.000 0.284 14 I C -1.253 174.894 176.117 0.051 0.000 1.038 14 I CA -0.619 60.734 61.300 0.089 0.000 1.083 14 I CB 0.659 38.680 38.000 0.035 0.000 1.223 14 I HN 0.413 nan 8.210 nan 0.000 0.443 15 F N 5.261 125.209 119.950 -0.003 0.000 2.399 15 F HA 0.518 5.045 4.527 0.001 0.000 0.328 15 F C 1.115 176.913 175.800 -0.002 0.000 1.084 15 F CA -0.198 57.801 58.000 -0.002 0.000 1.053 15 F CB 1.990 40.989 39.000 -0.002 0.000 1.209 15 F HN 0.475 nan 8.300 nan 0.000 0.502 16 T N -2.618 112.042 114.554 0.176 0.000 2.708 16 T HA 0.209 4.559 4.350 0.001 0.000 0.256 16 T C 0.854 175.619 174.700 0.110 0.000 0.946 16 T CA -0.575 61.586 62.100 0.101 0.000 1.039 16 T CB 0.896 69.790 68.868 0.042 0.000 1.557 16 T HN 0.503 nan 8.240 nan 0.000 0.576 17 E N 0.788 121.028 120.200 0.067 0.000 2.107 17 E HA -0.111 4.240 4.350 0.001 0.000 0.191 17 E C 1.409 178.045 176.600 0.059 0.000 0.982 17 E CA 1.380 57.813 56.400 0.056 0.000 0.809 17 E CB -0.570 29.151 29.700 0.035 0.000 0.756 17 E HN 0.593 nan 8.360 nan 0.000 0.459 18 D N -0.670 119.758 120.400 0.046 0.000 2.178 18 D HA 0.014 4.654 4.640 0.001 0.000 0.202 18 D C 1.034 177.362 176.300 0.046 0.000 0.974 18 D CA 1.454 55.474 54.000 0.033 0.000 0.841 18 D CB -0.127 40.678 40.800 0.007 0.000 0.953 18 D HN 0.345 nan 8.370 nan 0.000 0.478 19 G N 0.223 109.066 108.800 0.072 0.000 2.270 19 G HA2 -0.167 3.794 3.960 0.001 0.000 0.224 19 G HA3 -0.167 3.794 3.960 0.001 0.000 0.224 19 G C 0.320 175.106 174.900 -0.190 0.000 1.079 19 G CA 0.024 45.195 45.100 0.119 0.000 0.807 19 G HN 0.505 nan 8.290 nan 0.000 0.492 20 V N -2.015 117.777 119.914 -0.203 0.000 3.096 20 V HA 0.748 4.869 4.120 0.001 0.000 0.306 20 V C 0.804 176.659 176.094 -0.398 0.000 1.088 20 V CA 0.310 62.476 62.300 -0.224 0.000 1.129 20 V CB 1.725 33.474 31.823 -0.124 0.000 1.014 20 V HN 0.620 nan 8.190 nan 0.000 0.486 21 S N 4.954 120.485 115.700 -0.281 0.000 2.665 21 S HA 0.586 5.056 4.470 0.001 0.000 0.230 21 S C -0.387 174.114 174.600 -0.165 0.000 1.326 21 S CA -0.389 57.645 58.200 -0.276 0.000 1.055 21 S CB -0.557 62.522 63.200 -0.202 0.000 1.178 21 S HN 0.540 nan 8.310 nan 0.000 0.489 22 I N 3.739 124.219 120.570 -0.150 0.000 2.569 22 I HA 0.488 4.658 4.170 0.001 0.000 0.296 22 I C -2.440 173.638 176.117 -0.065 0.000 1.028 22 I CA -2.806 58.440 61.300 -0.090 0.000 1.082 22 I CB 1.608 39.563 38.000 -0.075 0.000 1.264 22 I HN 0.169 nan 8.210 nan 0.000 0.429 23 P HA 0.406 nan 4.420 nan 0.000 0.273 23 P C -0.602 176.689 177.300 -0.015 0.000 1.250 23 P CA -0.147 62.937 63.100 -0.026 0.000 0.793 23 P CB 1.313 33.000 31.700 -0.022 0.000 1.011 24 V N -0.791 119.121 119.914 -0.004 0.000 3.298 24 V HA 0.496 4.616 4.120 0.001 0.000 0.276 24 V C -1.861 174.237 176.094 0.006 0.000 1.699 24 V CA -0.281 62.020 62.300 0.002 0.000 1.039 24 V CB 1.964 33.796 31.823 0.014 0.000 1.243 24 V HN 0.606 nan 8.190 nan 0.000 0.472 25 T N 1.975 116.533 114.554 0.005 0.000 3.071 25 T HA 0.461 4.812 4.350 0.001 0.000 0.311 25 T C -1.118 173.586 174.700 0.006 0.000 1.042 25 T CA -0.311 61.792 62.100 0.005 0.000 1.028 25 T CB 1.571 70.438 68.868 -0.002 0.000 1.068 25 T HN 0.793 nan 8.240 nan 0.000 0.451 26 V N 4.583 124.503 119.914 0.009 0.000 2.299 26 V HA 0.371 4.491 4.120 0.001 0.000 0.255 26 V C 0.244 176.342 176.094 0.006 0.000 1.100 26 V CA -0.539 61.767 62.300 0.010 0.000 0.938 26 V CB -0.647 31.185 31.823 0.014 0.000 1.139 26 V HN 0.753 nan 8.190 nan 0.000 0.490 27 I N 3.940 124.510 120.570 0.001 0.000 2.428 27 I HA 0.342 4.512 4.170 0.001 0.000 0.289 27 I C 0.080 176.196 176.117 -0.002 0.000 1.019 27 I CA -0.174 61.123 61.300 -0.004 0.000 1.351 27 I CB 1.342 39.335 38.000 -0.011 0.000 1.412 27 I HN 0.548 nan 8.210 nan 0.000 0.513 28 E N 5.648 125.847 120.200 -0.002 0.000 2.145 28 E HA 0.444 4.794 4.350 0.001 0.000 0.262 28 E C -1.235 175.365 176.600 -0.000 0.000 0.883 28 E CA -0.446 55.956 56.400 0.002 0.000 0.748 28 E CB 1.782 31.487 29.700 0.008 0.000 1.140 28 E HN 0.186 nan 8.360 nan 0.000 0.417 29 V N 3.644 123.558 119.914 -0.001 0.000 2.378 29 V HA 0.176 4.296 4.120 0.001 0.000 0.288 29 V C 0.372 176.470 176.094 0.007 0.000 1.016 29 V CA -0.658 61.640 62.300 -0.004 0.000 0.840 29 V CB 1.522 33.337 31.823 -0.013 0.000 0.994 29 V HN 0.601 nan 8.190 nan 0.000 0.431 30 E N 3.064 123.274 120.200 0.017 0.000 2.230 30 E HA 0.513 4.863 4.350 0.001 0.000 0.192 30 E C 0.601 177.216 176.600 0.025 0.000 0.987 30 E CA 1.048 57.463 56.400 0.025 0.000 0.841 30 E CB 0.396 30.121 29.700 0.042 0.000 0.783 30 E HN 0.990 nan 8.360 nan 0.000 0.481 31 A N 0.311 123.148 122.820 0.028 0.000 1.923 31 A HA 0.139 4.459 4.320 0.001 0.000 0.322 31 A C -1.555 176.059 177.584 0.049 0.000 0.702 31 A CA -0.774 51.280 52.037 0.027 0.000 0.530 31 A CB -0.278 18.738 19.000 0.027 0.000 1.493 31 A HN 0.081 nan 8.150 nan 0.000 0.353 32 N N 1.524 120.247 118.700 0.038 0.000 2.682 32 N HA 0.330 5.070 4.740 0.001 0.000 0.252 32 N C -0.178 175.373 175.510 0.069 0.000 1.081 32 N CA -0.494 52.597 53.050 0.068 0.000 0.844 32 N CB 1.476 39.967 38.487 0.007 0.000 1.167 32 N HN 0.821 nan 8.380 nan 0.000 0.523 33 R N -0.292 120.268 120.500 0.099 0.000 2.500 33 R HA 0.458 4.798 4.340 0.001 0.000 0.275 33 R C -0.423 175.950 176.300 0.121 0.000 1.051 33 R CA -0.510 55.644 56.100 0.089 0.000 1.088 33 R CB 0.680 31.024 30.300 0.073 0.000 1.063 33 R HN -0.122 nan 8.270 nan 0.000 0.511 34 V N 3.004 122.983 119.914 0.108 0.000 2.455 34 V HA 0.072 4.192 4.120 0.001 0.000 0.273 34 V C 0.650 176.827 176.094 0.138 0.000 1.045 34 V CA -0.192 62.180 62.300 0.120 0.000 0.976 34 V CB 0.970 32.854 31.823 0.101 0.000 0.993 34 V HN 1.025 nan 8.190 nan 0.000 0.475 35 T N 3.762 118.409 114.554 0.155 0.000 2.953 35 T HA 0.083 4.433 4.350 0.001 0.000 0.247 35 T C 0.466 175.240 174.700 0.123 0.000 1.029 35 T CA 0.662 62.865 62.100 0.171 0.000 1.144 35 T CB 0.024 68.996 68.868 0.173 0.000 0.870 35 T HN 0.881 nan 8.240 nan 0.000 0.446 36 Q N -0.314 119.541 119.800 0.093 0.000 2.522 36 Q HA 0.633 4.973 4.340 0.001 0.000 0.285 36 Q C -2.218 173.821 176.000 0.066 0.000 0.982 36 Q CA -1.023 54.821 55.803 0.069 0.000 0.805 36 Q CB 1.814 30.574 28.738 0.035 0.000 1.457 36 Q HN 0.020 nan 8.270 nan 0.000 0.394 37 V N 1.604 121.556 119.914 0.064 0.000 2.487 37 V HA 0.519 4.639 4.120 0.001 0.000 0.298 37 V C -0.714 175.418 176.094 0.064 0.000 1.028 37 V CA -0.900 61.435 62.300 0.058 0.000 0.860 37 V CB 1.544 33.399 31.823 0.054 0.000 0.991 37 V HN 0.623 nan 8.190 nan 0.000 0.427 38 K N 3.195 123.636 120.400 0.068 0.000 2.130 38 K HA 0.630 4.950 4.320 0.001 0.000 0.268 38 K C -0.759 175.926 176.600 0.142 0.000 0.983 38 K CA -0.504 55.853 56.287 0.116 0.000 0.893 38 K CB 1.776 34.330 32.500 0.090 0.000 1.066 38 K HN 0.682 nan 8.250 nan 0.000 0.450 39 D N 1.272 121.771 120.400 0.164 0.000 2.533 39 D HA 0.270 4.910 4.640 0.001 0.000 0.247 39 D C 1.003 177.347 176.300 0.073 0.000 1.056 39 D CA -0.697 53.364 54.000 0.100 0.000 1.054 39 D CB 1.616 42.460 40.800 0.074 0.000 1.400 39 D HN 0.153 nan 8.370 nan 0.000 0.533 40 L N 0.431 121.674 121.223 0.032 0.000 2.599 40 L HA 0.104 4.445 4.340 0.001 0.000 0.230 40 L C 1.606 178.461 176.870 -0.024 0.000 1.141 40 L CA 0.435 55.272 54.840 -0.006 0.000 0.877 40 L CB -0.087 41.974 42.059 0.003 0.000 1.009 40 L HN 0.370 nan 8.230 nan 0.000 0.447 41 A N -0.859 121.956 122.820 -0.008 0.000 2.192 41 A HA 0.147 4.467 4.320 0.001 0.000 0.208 41 A C 0.539 178.113 177.584 -0.016 0.000 1.220 41 A CA -0.073 51.959 52.037 -0.009 0.000 0.900 41 A CB 0.076 19.083 19.000 0.011 0.000 0.937 41 A HN 0.315 nan 8.150 nan 0.000 0.487 42 N N 1.267 119.964 118.700 -0.005 0.000 2.816 42 N HA 0.408 5.148 4.740 0.001 0.000 0.236 42 N C -0.769 174.663 175.510 -0.129 0.000 1.076 42 N CA -0.254 52.795 53.050 -0.001 0.000 0.902 42 N CB 0.808 39.353 38.487 0.097 0.000 1.149 42 N HN 0.340 nan 8.380 nan 0.000 0.506 43 D N 0.635 120.873 120.400 -0.269 0.000 3.364 43 D HA -0.222 4.419 4.640 0.001 0.000 0.237 43 D C 0.846 176.910 176.300 -0.395 0.000 1.750 43 D CA 1.866 55.595 54.000 -0.452 0.000 1.121 43 D CB -0.347 39.977 40.800 -0.794 0.000 0.767 43 D HN 0.495 nan 8.370 nan 0.000 0.926 44 G N -1.246 107.277 108.800 -0.461 0.000 3.448 44 G HA2 0.321 4.282 3.960 0.001 0.000 0.261 44 G HA3 0.321 4.282 3.960 0.001 0.000 0.261 44 G C -0.331 174.485 174.900 -0.141 0.000 1.173 44 G CA -0.134 44.830 45.100 -0.227 0.000 0.835 44 G HN 0.289 nan 8.290 nan 0.000 0.534 45 Y N -0.614 119.689 120.300 0.004 0.000 2.281 45 Y HA 0.602 5.152 4.550 0.000 0.000 0.337 45 Y C 1.239 177.145 175.900 0.009 0.000 1.304 45 Y CA -1.240 56.864 58.100 0.005 0.000 1.465 45 Y CB 0.897 39.359 38.460 0.004 0.000 1.350 45 Y HN 0.088 nan 8.280 nan 0.000 0.575 46 R N -0.263 120.356 120.500 0.198 0.000 2.478 46 R HA 0.557 4.897 4.340 0.001 0.000 0.357 46 R C -1.265 175.088 176.300 0.089 0.000 0.771 46 R CA 0.198 56.364 56.100 0.109 0.000 1.002 46 R CB -0.182 30.164 30.300 0.077 0.000 1.595 46 R HN 0.730 nan 8.270 nan 0.000 0.562 47 A N 0.266 123.141 122.820 0.092 0.000 2.373 47 A HA 0.873 5.193 4.320 0.001 0.000 0.291 47 A C -0.294 177.328 177.584 0.063 0.000 1.171 47 A CA -0.690 51.387 52.037 0.066 0.000 0.922 47 A CB 0.661 19.671 19.000 0.017 0.000 1.400 47 A HN 0.373 nan 8.150 nan 0.000 0.474 48 I N -3.595 117.035 120.570 0.099 0.000 3.042 48 I HA 0.675 4.845 4.170 0.001 0.000 0.310 48 I C -1.092 175.108 176.117 0.140 0.000 1.117 48 I CA -0.985 60.378 61.300 0.106 0.000 1.003 48 I CB 2.101 40.173 38.000 0.119 0.000 1.228 48 I HN 0.462 nan 8.210 nan 0.000 0.443 49 Q N 2.308 122.180 119.800 0.121 0.000 2.416 49 Q HA 0.803 5.144 4.340 0.001 0.000 0.279 49 Q C -0.571 175.558 176.000 0.215 0.000 1.101 49 Q CA -0.730 55.157 55.803 0.140 0.000 0.830 49 Q CB 3.055 31.792 28.738 -0.001 0.000 1.402 49 Q HN 0.786 nan 8.270 nan 0.000 0.445 50 V N -2.963 117.134 119.914 0.305 0.000 3.130 50 V HA 0.883 5.003 4.120 0.001 0.000 0.308 50 V C -0.921 175.367 176.094 0.324 0.000 1.413 50 V CA -0.956 61.536 62.300 0.319 0.000 1.053 50 V CB 1.708 33.749 31.823 0.364 0.000 1.075 50 V HN 0.902 nan 8.190 nan 0.000 0.465 51 T N -1.424 113.338 114.554 0.347 0.000 2.916 51 T HA 0.809 5.160 4.350 0.001 0.000 0.298 51 T C -0.664 174.265 174.700 0.382 0.000 1.031 51 T CA -0.494 61.806 62.100 0.334 0.000 0.993 51 T CB 1.560 70.602 68.868 0.290 0.000 1.045 51 T HN 1.110 nan 8.240 nan 0.000 0.454 52 T N 1.623 116.463 114.554 0.478 0.000 2.991 52 T HA 0.766 5.117 4.350 0.001 0.000 0.303 52 T C 0.480 175.347 174.700 0.278 0.000 1.015 52 T CA 0.119 62.420 62.100 0.334 0.000 1.007 52 T CB 1.129 70.152 68.868 0.258 0.000 1.034 52 T HN 1.607 nan 8.240 nan 0.000 0.446 53 G N 1.881 110.776 108.800 0.157 0.000 2.804 53 G HA2 0.305 4.266 3.960 0.001 0.000 0.230 53 G HA3 0.305 4.266 3.960 0.001 0.000 0.230 53 G C -0.230 174.730 174.900 0.101 0.000 1.386 53 G CA -0.362 44.807 45.100 0.115 0.000 0.875 53 G HN 1.278 nan 8.290 nan 0.000 0.557 54 A N -0.237 122.626 122.820 0.072 0.000 2.299 54 A HA 0.932 5.253 4.320 0.001 0.000 0.332 54 A C 0.282 177.904 177.584 0.062 0.000 1.131 54 A CA 0.518 52.584 52.037 0.048 0.000 0.844 54 A CB 1.809 20.823 19.000 0.023 0.000 1.251 54 A HN 1.124 nan 8.150 nan 0.000 0.486 55 K N -0.932 119.500 120.400 0.054 0.000 2.399 55 K HA 0.388 4.708 4.320 0.001 0.000 0.260 55 K C 0.408 177.031 176.600 0.038 0.000 1.049 55 K CA -0.759 55.562 56.287 0.056 0.000 0.890 55 K CB 1.618 34.163 32.500 0.074 0.000 1.430 55 K HN 0.441 nan 8.250 nan 0.000 0.459 56 K N 0.777 121.199 120.400 0.036 0.000 2.057 56 K HA 0.036 4.357 4.320 0.001 0.000 0.206 56 K C 0.499 177.111 176.600 0.021 0.000 1.050 56 K CA 2.178 58.480 56.287 0.026 0.000 0.935 56 K CB -0.403 32.112 32.500 0.025 0.000 0.715 56 K HN 0.739 nan 8.250 nan 0.000 0.439 57 A N -0.752 122.085 122.820 0.029 0.000 3.201 57 A HA -0.168 4.152 4.320 0.001 0.000 0.260 57 A C 0.414 178.009 177.584 0.018 0.000 1.222 57 A CA 1.294 53.345 52.037 0.023 0.000 1.124 57 A CB -2.166 16.836 19.000 0.003 0.000 1.155 57 A HN 0.515 nan 8.150 nan 0.000 0.924 58 N N -1.518 117.193 118.700 0.019 0.000 2.232 58 N HA 0.178 4.918 4.740 0.001 0.000 0.240 58 N C 0.453 175.973 175.510 0.017 0.000 1.307 58 N CA -0.202 52.857 53.050 0.015 0.000 0.859 58 N CB 0.609 39.103 38.487 0.011 0.000 1.260 58 N HN 0.401 nan 8.380 nan 0.000 0.501 59 R N 0.689 121.202 120.500 0.022 0.000 2.518 59 R HA 0.173 4.513 4.340 0.001 0.000 0.419 59 R C 0.078 176.394 176.300 0.027 0.000 0.902 59 R CA 0.023 56.136 56.100 0.022 0.000 1.146 59 R CB 0.492 30.806 30.300 0.023 0.000 1.652 59 R HN 0.051 nan 8.270 nan 0.000 0.555 60 V N -1.383 118.550 119.914 0.032 0.000 3.093 60 V HA 0.783 4.904 4.120 0.001 0.000 0.320 60 V C 0.504 176.612 176.094 0.023 0.000 1.093 60 V CA -0.608 61.713 62.300 0.036 0.000 1.016 60 V CB 1.749 33.609 31.823 0.061 0.000 1.096 60 V HN 0.203 nan 8.190 nan 0.000 0.452 61 T N -0.748 113.816 114.554 0.017 0.000 2.943 61 T HA 0.475 4.825 4.350 0.001 0.000 0.284 61 T C 0.601 175.303 174.700 0.003 0.000 1.015 61 T CA -0.232 61.872 62.100 0.007 0.000 1.042 61 T CB 1.698 70.567 68.868 0.001 0.000 1.055 61 T HN 0.851 nan 8.240 nan 0.000 0.500 62 K N 1.105 121.506 120.400 0.001 0.000 2.097 62 K HA 0.083 4.404 4.320 0.001 0.000 0.205 62 K C -0.900 175.693 176.600 -0.011 0.000 1.050 62 K CA 0.695 56.981 56.287 -0.003 0.000 0.938 62 K CB -1.559 30.941 32.500 -0.000 0.000 0.718 62 K HN 0.443 nan 8.250 nan 0.000 0.442 63 P HA -0.054 nan 4.420 nan 0.000 0.231 63 P C -0.503 176.807 177.300 0.015 0.000 1.158 63 P CA 0.948 64.047 63.100 -0.002 0.000 0.763 63 P CB 0.135 31.831 31.700 -0.006 0.000 0.805 64 E N -1.129 119.066 120.200 -0.008 0.000 2.651 64 E HA 0.441 4.792 4.350 0.001 0.000 0.213 64 E C 0.759 177.246 176.600 -0.188 0.000 1.028 64 E CA -0.332 56.062 56.400 -0.011 0.000 1.183 64 E CB 0.412 30.121 29.700 0.014 0.000 1.188 64 E HN 0.142 nan 8.360 nan 0.000 0.444 65 A N -0.747 121.927 122.820 -0.244 0.000 2.680 65 A HA 0.323 4.644 4.320 0.001 0.000 0.183 65 A C 1.577 179.055 177.584 -0.176 0.000 1.506 65 A CA 0.366 52.316 52.037 -0.144 0.000 1.119 65 A CB 0.272 19.285 19.000 0.022 0.000 1.424 65 A HN 0.216 nan 8.150 nan 0.000 0.540 66 G N -0.389 108.306 108.800 -0.176 0.000 3.088 66 G HA2 0.173 4.133 3.960 0.001 0.000 0.217 66 G HA3 0.173 4.133 3.960 0.001 0.000 0.217 66 G C 0.948 175.833 174.900 -0.025 0.000 1.159 66 G CA 0.858 45.923 45.100 -0.059 0.000 0.760 66 G HN 0.725 nan 8.290 nan 0.000 0.550 67 H N -1.582 117.411 119.070 -0.128 0.000 2.551 67 H HA 0.253 4.809 4.556 0.001 0.000 0.271 67 H C 0.706 176.015 175.328 -0.031 0.000 0.984 67 H CA -0.473 55.497 56.048 -0.130 0.000 1.164 67 H CB -0.197 29.398 29.762 -0.278 0.000 1.437 67 H HN 0.409 nan 8.280 nan 0.000 0.550 68 F N 1.014 120.807 119.950 -0.261 0.000 2.639 68 F HA 0.439 4.967 4.527 0.001 0.000 0.302 68 F C 1.782 177.532 175.800 -0.083 0.000 1.097 68 F CA -0.171 57.734 58.000 -0.158 0.000 1.294 68 F CB 0.824 39.675 39.000 -0.248 0.000 1.027 68 F HN 0.234 nan 8.300 nan 0.000 0.550 69 A N -0.498 122.388 122.820 0.109 0.000 2.387 69 A HA 0.187 4.507 4.320 0.001 0.000 0.234 69 A C 1.668 179.296 177.584 0.073 0.000 1.253 69 A CA 0.167 52.246 52.037 0.070 0.000 0.894 69 A CB 0.017 19.041 19.000 0.040 0.000 0.963 69 A HN 0.012 nan 8.150 nan 0.000 0.508 70 K N -0.887 119.574 120.400 0.102 0.000 2.477 70 K HA 0.489 4.810 4.320 0.001 0.000 0.208 70 K C 0.312 176.986 176.600 0.123 0.000 1.117 70 K CA 0.865 57.209 56.287 0.095 0.000 1.039 70 K CB 0.997 33.550 32.500 0.089 0.000 0.937 70 K HN 0.392 nan 8.250 nan 0.000 0.570 71 A N 0.135 123.057 122.820 0.171 0.000 2.507 71 A HA 0.763 5.083 4.320 0.001 0.000 0.284 71 A C 0.205 177.882 177.584 0.155 0.000 1.281 71 A CA -0.182 51.974 52.037 0.197 0.000 0.744 71 A CB 0.325 19.537 19.000 0.353 0.000 1.332 71 A HN 0.062 nan 8.150 nan 0.000 0.454 72 G N -1.480 107.390 108.800 0.116 0.000 2.525 72 G HA2 0.504 4.464 3.960 0.001 0.000 0.276 72 G HA3 0.504 4.464 3.960 0.001 0.000 0.276 72 G C -0.490 174.336 174.900 -0.124 0.000 1.388 72 G CA 0.440 45.547 45.100 0.013 0.000 1.050 72 G HN 1.632 nan 8.290 nan 0.000 0.520 73 V N -1.618 118.106 119.914 -0.317 0.000 3.049 73 V HA 0.733 4.854 4.120 0.001 0.000 0.309 73 V C -0.200 175.645 176.094 -0.415 0.000 1.148 73 V CA -0.364 61.504 62.300 -0.719 0.000 0.990 73 V CB 2.157 33.627 31.823 -0.588 0.000 1.039 73 V HN 0.995 nan 8.190 nan 0.000 0.430 74 E N 3.923 123.854 120.200 -0.447 0.000 2.534 74 E HA 0.352 4.702 4.350 0.001 0.000 0.179 74 E C 0.176 176.684 176.600 -0.153 0.000 0.916 74 E CA 0.603 56.890 56.400 -0.189 0.000 1.354 74 E CB 1.006 30.670 29.700 -0.060 0.000 1.321 74 E HN 1.974 nan 8.360 nan 0.000 0.663 75 A N 0.575 123.237 122.820 -0.263 0.000 2.734 75 A HA -0.120 4.201 4.320 0.001 0.000 0.296 75 A C 0.691 178.337 177.584 0.103 0.000 1.474 75 A CA 0.930 52.945 52.037 -0.036 0.000 0.735 75 A CB -2.300 16.685 19.000 -0.024 0.000 1.062 75 A HN 0.441 nan 8.150 nan 0.000 0.463 76 G N -0.800 108.132 108.800 0.220 0.000 2.690 76 G HA2 0.364 4.325 3.960 0.001 0.000 0.239 76 G HA3 0.364 4.325 3.960 0.001 0.000 0.239 76 G C 0.576 175.573 174.900 0.162 0.000 1.233 76 G CA -0.165 45.067 45.100 0.221 0.000 0.847 76 G HN 0.779 nan 8.290 nan 0.000 0.588 77 R N 0.342 120.947 120.500 0.174 0.000 2.609 77 R HA 0.433 4.773 4.340 0.001 0.000 0.326 77 R C 0.681 177.002 176.300 0.036 0.000 1.090 77 R CA 0.453 56.657 56.100 0.172 0.000 1.072 77 R CB 0.361 30.840 30.300 0.298 0.000 1.330 77 R HN 0.906 nan 8.270 nan 0.000 0.572 78 G N 0.385 108.964 108.800 -0.369 0.000 2.339 78 G HA2 0.053 4.014 3.960 0.001 0.000 0.381 78 G HA3 0.053 4.014 3.960 0.001 0.000 0.381 78 G C -2.097 171.824 174.900 -1.632 0.000 1.400 78 G CA -1.116 43.450 45.100 -0.889 0.000 1.002 78 G HN -0.032 nan 8.290 nan 0.000 0.633 79 L N 0.159 120.562 121.223 -1.367 0.000 2.404 79 L HA 0.652 4.992 4.340 0.001 0.000 0.272 79 L C -1.011 175.480 176.870 -0.631 0.000 0.980 79 L CA -0.640 53.703 54.840 -0.829 0.000 0.836 79 L CB 1.250 43.029 42.059 -0.467 0.000 1.238 79 L HN 0.714 nan 8.230 nan 0.000 0.408 80 W N 1.848 123.112 121.300 -0.059 0.000 2.957 80 W HA 0.358 5.018 4.660 0.000 0.000 0.336 80 W C 0.158 176.493 176.519 -0.307 0.000 1.087 80 W CA -0.577 56.651 57.345 -0.196 0.000 1.235 80 W CB 2.272 31.597 29.460 -0.224 0.000 1.399 80 W HN 0.592 nan 8.180 nan 0.000 0.480 81 E N 2.135 122.229 120.200 -0.178 0.000 2.217 81 E HA 0.232 4.583 4.350 0.001 0.000 0.279 81 E C -1.384 174.938 176.600 -0.462 0.000 1.068 81 E CA 0.067 56.336 56.400 -0.219 0.000 0.882 81 E CB 0.352 29.951 29.700 -0.167 0.000 1.039 81 E HN 0.172 nan 8.360 nan 0.000 0.418 82 F N 4.596 124.585 119.950 0.064 0.000 2.532 82 F HA 0.314 4.842 4.527 0.001 0.000 0.365 82 F C 0.415 176.236 175.800 0.034 0.000 1.112 82 F CA -0.967 57.063 58.000 0.051 0.000 1.082 82 F CB 0.816 39.854 39.000 0.064 0.000 1.319 82 F HN 0.234 nan 8.300 nan 0.000 0.457 83 R N 3.623 124.207 120.500 0.139 0.000 2.638 83 R HA 0.412 4.752 4.340 0.001 0.000 0.268 83 R C -0.234 176.136 176.300 0.116 0.000 1.006 83 R CA 0.263 56.426 56.100 0.105 0.000 1.088 83 R CB 0.185 30.525 30.300 0.068 0.000 0.950 83 R HN 0.842 nan 8.270 nan 0.000 0.419 84 L N -1.732 119.539 121.223 0.080 0.000 2.669 84 L HA 0.915 5.256 4.340 0.001 0.000 0.255 84 L C -1.066 175.828 176.870 0.041 0.000 1.123 84 L CA -1.339 53.536 54.840 0.060 0.000 0.941 84 L CB 1.909 43.992 42.059 0.039 0.000 1.552 84 L HN 0.486 nan 8.230 nan 0.000 0.394 85 A N -0.163 122.674 122.820 0.028 0.000 2.414 85 A HA 0.868 5.189 4.320 0.001 0.000 0.306 85 A C -0.604 176.986 177.584 0.009 0.000 1.054 85 A CA -0.162 51.889 52.037 0.024 0.000 0.724 85 A CB 1.275 20.291 19.000 0.027 0.000 1.267 85 A HN 0.955 nan 8.150 nan 0.000 0.418 86 E N -0.288 119.917 120.200 0.008 0.000 3.931 86 E HA -0.092 4.258 4.350 0.001 0.000 0.221 86 E C 0.340 176.919 176.600 -0.036 0.000 1.488 86 E CA 1.708 58.109 56.400 0.001 0.000 2.372 86 E CB -1.016 28.692 29.700 0.012 0.000 2.116 86 E HN 1.644 nan 8.360 nan 0.000 0.464 87 G N -0.365 108.403 108.800 -0.054 0.000 2.683 87 G HA2 0.575 4.536 3.960 0.001 0.000 0.299 87 G HA3 0.575 4.536 3.960 0.001 0.000 0.299 87 G C -0.668 174.093 174.900 -0.232 0.000 1.432 87 G CA -0.454 44.532 45.100 -0.189 0.000 0.978 87 G HN 0.253 nan 8.290 nan 0.000 0.513 88 E N 0.655 120.581 120.200 -0.456 0.000 2.712 88 E HA 0.186 4.537 4.350 0.001 0.000 0.221 88 E C -0.193 176.049 176.600 -0.597 0.000 0.943 88 E CA -0.039 56.168 56.400 -0.321 0.000 1.259 88 E CB 1.353 30.985 29.700 -0.114 0.000 1.167 88 E HN 0.454 nan 8.360 nan 0.000 0.569 89 E N -0.352 119.236 120.200 -1.020 0.000 2.343 89 E HA 0.705 5.055 4.350 0.001 0.000 0.270 89 E C -1.274 174.738 176.600 -0.980 0.000 0.895 89 E CA -0.640 55.339 56.400 -0.702 0.000 0.767 89 E CB 1.600 31.130 29.700 -0.284 0.000 1.248 89 E HN -0.131 nan 8.360 nan 0.000 0.440 90 F N -0.952 119.014 119.950 0.028 0.000 2.678 90 F HA 0.220 4.747 4.527 0.001 0.000 0.308 90 F C 1.331 177.154 175.800 0.037 0.000 1.118 90 F CA -0.916 57.102 58.000 0.030 0.000 0.959 90 F CB 1.575 40.587 39.000 0.020 0.000 1.305 90 F HN 0.430 nan 8.300 nan 0.000 0.443 91 T N 0.677 115.371 114.554 0.232 0.000 2.759 91 T HA -0.062 4.288 4.350 0.001 0.000 0.269 91 T C 0.722 175.503 174.700 0.134 0.000 1.042 91 T CA 1.416 63.607 62.100 0.150 0.000 1.140 91 T CB -0.281 68.664 68.868 0.129 0.000 0.864 91 T HN 0.510 nan 8.240 nan 0.000 0.455 92 V N 1.079 121.075 119.914 0.136 0.000 2.752 92 V HA 0.393 4.513 4.120 0.001 0.000 0.306 92 V C 1.046 177.196 176.094 0.094 0.000 1.099 92 V CA -0.590 61.768 62.300 0.097 0.000 1.240 92 V CB -0.336 31.533 31.823 0.077 0.000 0.887 92 V HN 0.370 nan 8.190 nan 0.000 0.499 93 G N 3.757 112.601 108.800 0.072 0.000 2.526 93 G HA2 0.160 4.120 3.960 0.001 0.000 0.293 93 G HA3 0.160 4.120 3.960 0.001 0.000 0.293 93 G C 0.441 175.374 174.900 0.055 0.000 0.882 93 G CA -0.047 45.091 45.100 0.064 0.000 1.656 93 G HN 0.960 nan 8.290 nan 0.000 0.474 94 Q N 1.174 121.010 119.800 0.060 0.000 2.354 94 Q HA 0.020 4.361 4.340 0.001 0.000 0.203 94 Q C 1.406 177.421 176.000 0.024 0.000 0.933 94 Q CA 0.447 56.278 55.803 0.046 0.000 0.901 94 Q CB 0.270 29.040 28.738 0.054 0.000 1.007 94 Q HN 0.638 nan 8.270 nan 0.000 0.495 95 S N 1.002 116.718 115.700 0.027 0.000 3.614 95 S HA -0.166 4.305 4.470 0.001 0.000 0.360 95 S C 0.364 174.965 174.600 0.002 0.000 1.023 95 S CA 0.489 58.700 58.200 0.019 0.000 1.114 95 S CB -2.179 61.031 63.200 0.017 0.000 0.907 95 S HN 0.521 nan 8.310 nan 0.000 0.470 96 I N -2.122 118.441 120.570 -0.012 0.000 2.764 96 I HA 0.769 4.939 4.170 0.001 0.000 0.294 96 I C 0.576 176.670 176.117 -0.038 0.000 1.045 96 I CA -0.423 60.853 61.300 -0.040 0.000 1.340 96 I CB 1.364 39.322 38.000 -0.071 0.000 1.436 96 I HN 0.134 nan 8.210 nan 0.000 0.567 97 S N 1.117 116.791 115.700 -0.042 0.000 2.661 97 S HA 0.205 4.675 4.470 0.001 0.000 0.268 97 S C 0.536 175.132 174.600 -0.007 0.000 1.162 97 S CA -0.205 57.983 58.200 -0.020 0.000 0.817 97 S CB 1.406 64.600 63.200 -0.010 0.000 1.141 97 S HN 0.806 nan 8.310 nan 0.000 0.477 98 V N 1.025 120.956 119.914 0.028 0.000 2.794 98 V HA -0.171 3.949 4.120 0.001 0.000 0.260 98 V C 2.159 178.291 176.094 0.064 0.000 1.103 98 V CA 2.342 64.687 62.300 0.075 0.000 1.125 98 V CB -1.084 30.770 31.823 0.051 0.000 0.702 98 V HN 0.944 nan 8.190 nan 0.000 0.494 99 E N 1.095 121.305 120.200 0.018 0.000 2.171 99 E HA -0.297 4.053 4.350 0.001 0.000 0.197 99 E C 2.069 178.659 176.600 -0.017 0.000 0.997 99 E CA 1.902 58.305 56.400 0.005 0.000 0.810 99 E CB -0.848 28.846 29.700 -0.010 0.000 0.738 99 E HN 0.585 nan 8.360 nan 0.000 0.467 100 L N 0.315 121.490 121.223 -0.081 0.000 1.997 100 L HA -0.096 4.244 4.340 0.001 0.000 0.216 100 L C 0.940 177.669 176.870 -0.235 0.000 1.074 100 L CA 1.711 56.412 54.840 -0.231 0.000 0.763 100 L CB -0.501 41.289 42.059 -0.447 0.000 0.890 100 L HN 0.062 nan 8.230 nan 0.000 0.434 101 F N -2.457 117.477 119.950 -0.026 0.000 2.450 101 F HA 0.539 5.066 4.527 0.001 0.000 0.328 101 F C 0.824 176.614 175.800 -0.018 0.000 1.068 101 F CA -0.200 57.786 58.000 -0.023 0.000 1.007 101 F CB 1.400 40.382 39.000 -0.031 0.000 1.251 101 F HN -0.073 nan 8.300 nan 0.000 0.492 102 A N 0.368 123.312 122.820 0.206 0.000 2.487 102 A HA 0.168 4.488 4.320 0.001 0.000 0.192 102 A C -0.017 177.612 177.584 0.074 0.000 1.709 102 A CA -0.214 51.888 52.037 0.108 0.000 1.105 102 A CB -0.557 18.484 19.000 0.068 0.000 1.081 102 A HN 0.701 nan 8.150 nan 0.000 0.445 103 D N -0.007 120.446 120.400 0.087 0.000 2.441 103 D HA 0.265 4.905 4.640 0.001 0.000 0.210 103 D C 0.651 176.966 176.300 0.025 0.000 1.102 103 D CA 0.630 54.661 54.000 0.052 0.000 0.840 103 D CB 0.938 41.773 40.800 0.060 0.000 0.990 103 D HN 0.446 nan 8.370 nan 0.000 0.505 104 V N -0.189 119.729 119.914 0.006 0.000 2.673 104 V HA 0.212 4.333 4.120 0.001 0.000 0.303 104 V C 0.793 176.855 176.094 -0.054 0.000 1.046 104 V CA 0.026 62.283 62.300 -0.071 0.000 1.126 104 V CB 1.234 32.937 31.823 -0.201 0.000 0.934 104 V HN -0.013 nan 8.190 nan 0.000 0.487 105 K N 2.158 122.525 120.400 -0.056 0.000 2.603 105 K HA 0.291 4.611 4.320 0.001 0.000 0.216 105 K C -0.101 176.471 176.600 -0.047 0.000 1.562 105 K CA -0.045 56.217 56.287 -0.041 0.000 1.012 105 K CB 0.929 33.415 32.500 -0.023 0.000 1.280 105 K HN 0.725 nan 8.250 nan 0.000 0.620 106 K N 1.933 122.296 120.400 -0.061 0.000 2.413 106 K HA 0.464 4.785 4.320 0.001 0.000 0.257 106 K C -0.656 175.892 176.600 -0.086 0.000 0.946 106 K CA -0.662 55.589 56.287 -0.060 0.000 0.823 106 K CB 2.498 34.970 32.500 -0.046 0.000 1.109 106 K HN -0.149 nan 8.250 nan 0.000 0.427 107 V N -0.925 118.940 119.914 -0.082 0.000 2.932 107 V HA 0.292 4.413 4.120 0.001 0.000 0.307 107 V C 0.158 176.213 176.094 -0.065 0.000 1.147 107 V CA -0.890 61.349 62.300 -0.101 0.000 0.951 107 V CB 2.046 33.794 31.823 -0.125 0.000 1.031 107 V HN 0.667 nan 8.190 nan 0.000 0.426 108 D N 0.895 121.263 120.400 -0.054 0.000 2.085 108 D HA 0.091 4.731 4.640 0.001 0.000 0.199 108 D C 0.366 176.648 176.300 -0.030 0.000 0.981 108 D CA 2.245 56.225 54.000 -0.033 0.000 0.834 108 D CB 0.335 41.123 40.800 -0.019 0.000 0.992 108 D HN 0.774 nan 8.370 nan 0.000 0.457 109 V N 0.045 119.941 119.914 -0.031 0.000 3.553 109 V HA -0.188 3.932 4.120 0.001 0.000 0.508 109 V C -0.506 175.572 176.094 -0.026 0.000 0.682 109 V CA 0.493 62.775 62.300 -0.030 0.000 2.060 109 V CB -0.911 30.893 31.823 -0.031 0.000 2.485 109 V HN 0.256 nan 8.190 nan 0.000 0.510 110 T N 3.804 118.341 114.554 -0.030 0.000 3.298 110 T HA 0.562 4.913 4.350 0.001 0.000 0.318 110 T C 0.416 175.101 174.700 -0.025 0.000 1.165 110 T CA 0.147 62.231 62.100 -0.026 0.000 1.557 110 T CB 0.994 69.843 68.868 -0.031 0.000 0.898 110 T HN 1.424 nan 8.240 nan 0.000 0.585 111 G N 0.856 109.644 108.800 -0.019 0.000 2.543 111 G HA2 0.501 4.461 3.960 0.001 0.000 0.290 111 G HA3 0.501 4.461 3.960 0.001 0.000 0.290 111 G C 0.780 175.677 174.900 -0.005 0.000 1.310 111 G CA -0.252 44.841 45.100 -0.011 0.000 1.025 111 G HN 0.496 nan 8.290 nan 0.000 0.502 112 T N -3.441 111.113 114.554 0.000 0.000 3.145 112 T HA 0.470 4.821 4.350 0.001 0.000 0.281 112 T C 0.651 175.351 174.700 0.000 0.000 1.003 112 T CA 0.704 62.806 62.100 0.003 0.000 0.901 112 T CB -0.264 68.610 68.868 0.011 0.000 1.112 112 T HN 1.138 nan 8.240 nan 0.000 0.535 113 S N 0.910 116.608 115.700 -0.003 0.000 3.769 113 S HA -0.139 4.331 4.470 0.001 0.000 0.656 113 S C -0.211 174.387 174.600 -0.003 0.000 1.960 113 S CA -0.295 57.901 58.200 -0.007 0.000 2.104 113 S CB -0.567 62.626 63.200 -0.012 0.000 0.328 113 S HN 0.773 nan 8.310 nan 0.000 1.640 114 K N 1.977 122.373 120.400 -0.006 0.000 2.383 114 K HA 0.467 4.788 4.320 0.001 0.000 0.286 114 K C 0.590 177.188 176.600 -0.003 0.000 1.051 114 K CA 0.767 57.052 56.287 -0.004 0.000 0.974 114 K CB 0.151 32.646 32.500 -0.008 0.000 0.968 114 K HN 0.763 nan 8.250 nan 0.000 0.475 115 G N 3.020 111.823 108.800 0.005 0.000 2.432 115 G HA2 0.320 4.280 3.960 0.001 0.000 0.257 115 G HA3 0.320 4.280 3.960 0.001 0.000 0.257 115 G C -0.107 174.799 174.900 0.009 0.000 1.238 115 G CA -0.272 44.834 45.100 0.010 0.000 0.838 115 G HN 0.591 nan 8.290 nan 0.000 0.547 116 K N 0.144 120.551 120.400 0.011 0.000 2.614 116 K HA 0.352 4.673 4.320 0.001 0.000 0.190 116 K C 0.836 177.449 176.600 0.022 0.000 1.255 116 K CA 0.732 57.023 56.287 0.008 0.000 1.099 116 K CB 0.256 32.750 32.500 -0.011 0.000 1.023 116 K HN 1.173 nan 8.250 nan 0.000 0.576 117 G N 0.618 109.452 108.800 0.057 0.000 2.130 117 G HA2 -0.162 3.798 3.960 0.001 0.000 0.222 117 G HA3 -0.162 3.798 3.960 0.001 0.000 0.222 117 G C 0.219 175.258 174.900 0.233 0.000 1.694 117 G CA 0.147 45.329 45.100 0.136 0.000 1.432 117 G HN 0.521 nan 8.290 nan 0.000 0.476 118 F N -0.910 119.029 119.950 -0.018 0.000 2.960 118 F HA 0.716 5.243 4.527 0.001 0.000 0.403 118 F C 0.718 176.501 175.800 -0.029 0.000 0.955 118 F CA 1.075 59.060 58.000 -0.024 0.000 1.010 118 F CB 0.155 39.144 39.000 -0.019 0.000 1.255 118 F HN 2.115 nan 8.300 nan 0.000 0.559 119 A N 1.134 123.540 122.820 -0.690 0.000 6.861 119 A HA 0.284 4.604 4.320 0.001 0.000 0.278 119 A C 0.453 177.602 177.584 -0.725 0.000 2.084 119 A CA 0.666 52.357 52.037 -0.577 0.000 0.701 119 A CB -1.815 17.015 19.000 -0.283 0.000 1.283 119 A HN 1.798 nan 8.150 nan 0.000 0.398 120 G N -2.060 106.533 108.800 -0.345 0.000 3.039 120 G HA2 0.737 4.697 3.960 0.001 0.000 0.202 120 G HA3 0.737 4.697 3.960 0.001 0.000 0.202 120 G C -0.162 174.716 174.900 -0.037 0.000 1.151 120 G CA 0.592 45.579 45.100 -0.189 0.000 0.836 120 G HN 1.664 nan 8.290 nan 0.000 0.598 121 T N 0.856 115.427 114.554 0.028 0.000 2.919 121 T HA 0.396 4.746 4.350 0.001 0.000 0.302 121 T C 0.922 175.739 174.700 0.194 0.000 1.031 121 T CA 0.981 63.173 62.100 0.152 0.000 1.127 121 T CB 1.293 70.202 68.868 0.068 0.000 0.952 121 T HN 1.371 nan 8.240 nan 0.000 0.540 122 V N 1.529 121.692 119.914 0.415 0.000 3.391 122 V HA -0.194 3.927 4.120 0.001 0.000 0.195 122 V C 0.824 176.925 176.094 0.012 0.000 0.449 122 V CA 1.612 64.045 62.300 0.221 0.000 1.087 122 V CB -2.065 29.847 31.823 0.149 0.000 1.224 122 V HN 1.048 nan 8.190 nan 0.000 1.192 123 K N -1.472 118.924 120.400 -0.005 0.000 2.665 123 K HA 0.358 4.679 4.320 0.001 0.000 0.194 123 K C 1.137 177.643 176.600 -0.156 0.000 1.135 123 K CA 0.163 56.395 56.287 -0.092 0.000 1.089 123 K CB 1.030 33.472 32.500 -0.095 0.000 0.817 123 K HN 0.408 nan 8.250 nan 0.000 0.506 124 R N -0.570 119.814 120.500 -0.193 0.000 2.342 124 R HA 0.183 4.523 4.340 0.001 0.000 0.179 124 R C 0.108 175.998 176.300 -0.684 0.000 0.989 124 R CA 0.742 56.602 56.100 -0.400 0.000 1.125 124 R CB 0.309 30.500 30.300 -0.183 0.000 1.211 124 R HN 0.193 nan 8.270 nan 0.000 0.568 125 W N 0.734 121.749 121.300 -0.476 0.000 2.324 125 W HA 0.406 5.066 4.660 0.000 0.000 0.316 125 W C -0.448 175.497 176.519 -0.957 0.000 0.927 125 W CA -0.524 56.456 57.345 -0.607 0.000 1.438 125 W CB 0.937 30.168 29.460 -0.381 0.000 1.085 125 W HN 0.042 nan 8.180 nan 0.000 0.532 126 N N 0.433 118.586 118.700 -0.911 0.000 2.815 126 N HA -0.186 4.554 4.740 0.001 0.000 0.248 126 N C -0.361 174.929 175.510 -0.366 0.000 1.110 126 N CA 0.865 53.656 53.050 -0.433 0.000 0.699 126 N CB -2.528 35.844 38.487 -0.193 0.000 1.040 126 N HN 0.121 nan 8.380 nan 0.000 0.555 127 F N 0.301 120.302 119.950 0.086 0.000 2.585 127 F HA -0.140 4.387 4.527 0.000 0.000 0.358 127 F C 1.809 177.635 175.800 0.043 0.000 1.068 127 F CA 0.361 58.401 58.000 0.066 0.000 1.301 127 F CB 0.364 39.403 39.000 0.065 0.000 0.964 127 F HN -0.083 nan 8.300 nan 0.000 0.608 128 R N 1.502 122.111 120.500 0.182 0.000 2.441 128 R HA 0.163 4.503 4.340 0.001 0.000 0.284 128 R C -0.034 176.337 176.300 0.120 0.000 1.070 128 R CA -0.209 55.957 56.100 0.110 0.000 1.047 128 R CB 1.069 31.415 30.300 0.076 0.000 1.016 128 R HN 0.859 nan 8.270 nan 0.000 0.477 129 T N 1.062 115.670 114.554 0.090 0.000 2.900 129 T HA 0.108 4.458 4.350 0.001 0.000 0.307 129 T C 0.339 175.070 174.700 0.052 0.000 1.065 129 T CA -0.673 61.474 62.100 0.080 0.000 1.105 129 T CB 0.623 69.537 68.868 0.078 0.000 0.979 129 T HN 0.348 nan 8.240 nan 0.000 0.544 130 Q N 0.879 120.694 119.800 0.025 0.000 2.500 130 Q HA 0.395 4.736 4.340 0.001 0.000 0.215 130 Q C -0.084 175.919 176.000 0.004 0.000 1.062 130 Q CA -0.336 55.462 55.803 -0.008 0.000 0.996 130 Q CB 0.189 28.889 28.738 -0.064 0.000 1.239 130 Q HN 0.811 nan 8.270 nan 0.000 0.578 131 D N -1.485 118.913 120.400 -0.003 0.000 2.358 131 D HA 0.383 5.023 4.640 0.001 0.000 0.244 131 D C -0.048 176.274 176.300 0.038 0.000 1.163 131 D CA 0.440 54.455 54.000 0.025 0.000 0.945 131 D CB 0.942 41.755 40.800 0.021 0.000 1.152 131 D HN 0.513 nan 8.370 nan 0.000 0.451 132 A N 0.940 123.815 122.820 0.092 0.000 1.909 132 A HA 0.134 4.454 4.320 0.001 0.000 0.209 132 A C 1.590 179.250 177.584 0.127 0.000 1.247 132 A CA 0.984 53.114 52.037 0.154 0.000 0.660 132 A CB 0.193 19.273 19.000 0.134 0.000 0.910 132 A HN 0.567 nan 8.150 nan 0.000 0.465 133 T N -3.580 111.042 114.554 0.113 0.000 3.524 133 T HA 0.116 4.466 4.350 0.001 0.000 0.300 133 T C 0.368 175.146 174.700 0.130 0.000 0.872 133 T CA 0.211 62.370 62.100 0.098 0.000 0.888 133 T CB -0.313 68.598 68.868 0.072 0.000 1.216 133 T HN 0.583 nan 8.240 nan 0.000 0.724 134 H N -0.667 118.416 119.070 0.022 0.000 2.505 134 H HA 0.501 5.058 4.556 0.000 0.000 0.286 134 H C 1.408 176.742 175.328 0.010 0.000 1.072 134 H CA 0.385 56.442 56.048 0.015 0.000 1.141 134 H CB 0.447 30.218 29.762 0.015 0.000 1.550 134 H HN 0.464 nan 8.280 nan 0.000 0.547 135 G N -0.297 108.563 108.800 0.099 0.000 4.195 135 G HA2 -0.067 3.894 3.960 0.001 0.000 0.150 135 G HA3 -0.067 3.894 3.960 0.001 0.000 0.150 135 G C -0.485 174.424 174.900 0.015 0.000 1.058 135 G CA -0.402 44.710 45.100 0.021 0.000 0.859 135 G HN 0.099 nan 8.290 nan 0.000 0.547 136 N N 0.352 119.063 118.700 0.019 0.000 2.321 136 N HA 0.712 5.453 4.740 0.001 0.000 0.290 136 N C -0.914 174.598 175.510 0.004 0.000 1.212 136 N CA 0.001 53.045 53.050 -0.010 0.000 0.767 136 N CB 2.157 40.617 38.487 -0.045 0.000 1.494 136 N HN 0.350 nan 8.380 nan 0.000 0.479 137 S N -0.276 115.417 115.700 -0.012 0.000 2.548 137 S HA 0.670 5.141 4.470 0.001 0.000 0.286 137 S C 0.168 174.740 174.600 -0.046 0.000 1.098 137 S CA -0.604 57.601 58.200 0.008 0.000 0.930 137 S CB 1.398 64.618 63.200 0.034 0.000 1.070 137 S HN 0.625 nan 8.310 nan 0.000 0.480 138 L N -0.523 120.687 121.223 -0.022 0.000 4.885 138 L HA -0.135 4.205 4.340 0.001 0.000 0.404 138 L C -0.195 176.531 176.870 -0.240 0.000 0.970 138 L CA 0.617 55.448 54.840 -0.015 0.000 1.426 138 L CB -2.288 39.783 42.059 0.020 0.000 1.934 138 L HN 0.754 nan 8.230 nan 0.000 0.613 139 S N -1.977 113.296 115.700 -0.713 0.000 2.546 139 S HA 0.706 5.176 4.470 0.001 0.000 0.272 139 S C -0.235 173.788 174.600 -0.960 0.000 1.140 139 S CA -0.412 57.422 58.200 -0.610 0.000 0.920 139 S CB 1.793 64.851 63.200 -0.237 0.000 1.083 139 S HN 0.369 nan 8.310 nan 0.000 0.476 140 H N 1.294 120.374 119.070 0.017 0.000 1.690 140 H HA 0.325 4.882 4.556 0.001 0.000 0.146 140 H C 0.820 176.164 175.328 0.026 0.000 1.057 140 H CA -0.443 55.618 56.048 0.021 0.000 1.041 140 H CB 0.244 30.017 29.762 0.018 0.000 0.775 140 H HN 0.375 nan 8.280 nan 0.000 0.305 141 R N 1.147 121.740 120.500 0.155 0.000 2.535 141 R HA 0.341 4.681 4.340 0.001 0.000 0.323 141 R C -0.617 175.715 176.300 0.053 0.000 0.979 141 R CA 0.012 56.171 56.100 0.098 0.000 1.120 141 R CB 1.963 32.318 30.300 0.091 0.000 1.306 141 R HN -0.024 nan 8.270 nan 0.000 0.540 142 V N 5.648 125.578 119.914 0.027 0.000 2.415 142 V HA 0.113 4.234 4.120 0.001 0.000 0.267 142 V C -1.693 174.380 176.094 -0.035 0.000 1.042 142 V CA -1.550 60.749 62.300 -0.002 0.000 1.000 142 V CB 0.508 32.323 31.823 -0.014 0.000 1.015 142 V HN 0.055 nan 8.190 nan 0.000 0.478 143 P HA 0.061 nan 4.420 nan 0.000 0.267 143 P C 0.712 177.963 177.300 -0.082 0.000 1.200 143 P CA 0.344 63.380 63.100 -0.106 0.000 0.772 143 P CB 0.986 32.585 31.700 -0.168 0.000 0.855 144 G N 2.525 111.278 108.800 -0.079 0.000 2.781 144 G HA2 0.083 4.043 3.960 0.001 0.000 0.157 144 G HA3 0.083 4.043 3.960 0.001 0.000 0.157 144 G C 0.226 175.095 174.900 -0.051 0.000 1.823 144 G CA 0.312 45.379 45.100 -0.056 0.000 0.932 144 G HN 0.721 nan 8.290 nan 0.000 0.398 145 S N -0.461 115.215 115.700 -0.041 0.000 2.681 145 S HA 0.514 4.984 4.470 0.001 0.000 0.270 145 S C 0.500 175.082 174.600 -0.031 0.000 1.209 145 S CA 0.072 58.254 58.200 -0.029 0.000 0.988 145 S CB 1.488 64.679 63.200 -0.015 0.000 1.006 145 S HN 1.124 nan 8.310 nan 0.000 0.558 146 I N -3.962 116.597 120.570 -0.020 0.000 4.014 146 I HA 0.638 4.808 4.170 0.001 0.000 0.339 146 I C 0.201 176.315 176.117 -0.005 0.000 1.357 146 I CA -0.538 60.757 61.300 -0.008 0.000 1.070 146 I CB 0.102 38.093 38.000 -0.015 0.000 1.809 146 I HN 0.922 nan 8.210 nan 0.000 0.664 147 G N 0.693 109.487 108.800 -0.009 0.000 2.323 147 G HA2 0.359 4.319 3.960 0.001 0.000 0.291 147 G HA3 0.359 4.319 3.960 0.001 0.000 0.291 147 G C -1.294 173.595 174.900 -0.018 0.000 1.278 147 G CA -0.166 44.923 45.100 -0.019 0.000 0.860 147 G HN 0.099 nan 8.290 nan 0.000 0.504 148 Q N -0.945 118.836 119.800 -0.032 0.000 2.968 148 Q HA 0.541 4.881 4.340 0.001 0.000 0.245 148 Q C 0.955 176.937 176.000 -0.031 0.000 1.136 148 Q CA 0.194 55.986 55.803 -0.018 0.000 0.410 148 Q CB 0.323 29.057 28.738 -0.007 0.000 5.262 148 Q HN 0.509 nan 8.270 nan 0.000 0.356 149 N N -1.740 116.937 118.700 -0.039 0.000 3.082 149 N HA 0.121 4.861 4.740 0.001 0.000 0.226 149 N C 0.821 176.301 175.510 -0.050 0.000 1.592 149 N CA -0.217 52.810 53.050 -0.038 0.000 1.064 149 N CB -0.094 38.378 38.487 -0.024 0.000 2.854 149 N HN 0.087 nan 8.380 nan 0.000 0.393 150 Q N 0.533 120.310 119.800 -0.037 0.000 2.297 150 Q HA 0.113 4.454 4.340 0.001 0.000 0.204 150 Q C -0.202 175.776 176.000 -0.036 0.000 0.962 150 Q CA 1.005 56.786 55.803 -0.036 0.000 0.879 150 Q CB 0.117 28.841 28.738 -0.024 0.000 0.947 150 Q HN 0.344 nan 8.270 nan 0.000 0.462 151 T N 2.028 116.565 114.554 -0.029 0.000 2.771 151 T HA 0.178 4.529 4.350 0.001 0.000 0.281 151 T C -2.024 172.652 174.700 -0.040 0.000 0.982 151 T CA -1.489 60.597 62.100 -0.023 0.000 0.978 151 T CB 1.756 70.627 68.868 0.005 0.000 0.930 151 T HN 0.014 nan 8.240 nan 0.000 0.447 152 P HA 0.150 nan 4.420 nan 0.000 0.241 152 P C 1.098 178.305 177.300 -0.156 0.000 1.191 152 P CA 0.561 63.583 63.100 -0.130 0.000 0.771 152 P CB 0.114 31.616 31.700 -0.329 0.000 0.929 153 G N 0.212 108.926 108.800 -0.144 0.000 2.213 153 G HA2 -0.186 3.774 3.960 0.001 0.000 0.226 153 G HA3 -0.186 3.774 3.960 0.001 0.000 0.226 153 G C 0.055 174.872 174.900 -0.138 0.000 0.992 153 G CA 0.363 45.395 45.100 -0.114 0.000 0.632 153 G HN 0.639 nan 8.290 nan 0.000 0.511 154 K N -1.444 118.820 120.400 -0.227 0.000 2.617 154 K HA 0.735 5.055 4.320 0.001 0.000 0.293 154 K C -1.413 174.983 176.600 -0.340 0.000 1.034 154 K CA -0.966 55.178 56.287 -0.238 0.000 0.884 154 K CB 1.719 34.074 32.500 -0.243 0.000 1.541 154 K HN 0.358 nan 8.250 nan 0.000 0.409 155 V N 1.847 121.613 119.914 -0.246 0.000 2.417 155 V HA 0.413 4.533 4.120 0.001 0.000 0.291 155 V C -0.572 175.442 176.094 -0.134 0.000 1.024 155 V CA -0.700 61.486 62.300 -0.190 0.000 0.861 155 V CB 0.647 32.431 31.823 -0.066 0.000 0.985 155 V HN 0.570 nan 8.190 nan 0.000 0.436 156 F N 2.558 122.516 119.950 0.012 0.000 2.403 156 F HA 0.299 4.826 4.527 0.000 0.000 0.320 156 F C 1.597 177.413 175.800 0.026 0.000 1.176 156 F CA -0.284 57.726 58.000 0.016 0.000 1.206 156 F CB 0.662 39.670 39.000 0.013 0.000 1.235 156 F HN 0.415 nan 8.300 nan 0.000 0.565 157 K N 1.025 121.588 120.400 0.271 0.000 2.155 157 K HA 0.033 4.353 4.320 0.001 0.000 0.203 157 K C 1.146 177.834 176.600 0.146 0.000 1.052 157 K CA 0.628 57.011 56.287 0.161 0.000 0.948 157 K CB -0.324 32.249 32.500 0.121 0.000 0.728 157 K HN 0.783 nan 8.250 nan 0.000 0.448 158 G N 1.730 110.610 108.800 0.133 0.000 2.614 158 G HA2 0.164 4.124 3.960 0.001 0.000 0.239 158 G HA3 0.164 4.124 3.960 0.001 0.000 0.239 158 G C -0.604 174.381 174.900 0.141 0.000 1.240 158 G CA -0.271 44.883 45.100 0.090 0.000 0.842 158 G HN 0.120 nan 8.290 nan 0.000 0.584 159 K N -1.137 119.354 120.400 0.152 0.000 6.403 159 K HA -0.102 4.218 4.320 0.001 0.000 0.612 159 K C -0.912 175.861 176.600 0.288 0.000 2.544 159 K CA 0.577 56.999 56.287 0.225 0.000 1.989 159 K CB -0.515 32.085 32.500 0.167 0.000 2.658 159 K HN 0.862 nan 8.250 nan 0.000 0.189 160 K N 2.632 123.283 120.400 0.418 0.000 2.575 160 K HA 0.651 4.971 4.320 0.001 0.000 0.279 160 K C -0.144 176.651 176.600 0.324 0.000 0.969 160 K CA -0.287 56.191 56.287 0.319 0.000 0.868 160 K CB 1.289 33.970 32.500 0.301 0.000 1.457 160 K HN 0.524 nan 8.250 nan 0.000 0.426 161 M N -1.426 118.272 119.600 0.163 0.000 2.096 161 M HA 0.472 4.953 4.480 0.001 0.000 0.422 161 M C -0.430 175.920 176.300 0.082 0.000 0.886 161 M CA 0.209 55.580 55.300 0.118 0.000 1.103 161 M CB 0.710 33.269 32.600 -0.069 0.000 2.239 161 M HN 0.543 nan 8.290 nan 0.000 0.758 162 A N 0.764 123.624 122.820 0.067 0.000 2.861 162 A HA 0.641 4.961 4.320 0.001 0.000 0.195 162 A C 0.466 178.149 177.584 0.165 0.000 1.370 162 A CA 0.033 52.125 52.037 0.091 0.000 1.377 162 A CB -0.857 18.226 19.000 0.137 0.000 1.144 162 A HN 0.552 nan 8.150 nan 0.000 0.628 163 G N -0.557 108.294 108.800 0.085 0.000 2.510 163 G HA2 0.471 4.431 3.960 0.001 0.000 0.280 163 G HA3 0.471 4.431 3.960 0.001 0.000 0.280 163 G C -0.000 174.982 174.900 0.137 0.000 1.386 163 G CA -0.299 44.860 45.100 0.099 0.000 1.047 163 G HN 0.544 nan 8.290 nan 0.000 0.527 164 Q N -0.991 118.870 119.800 0.101 0.000 2.230 164 Q HA 0.520 4.860 4.340 0.001 0.000 0.248 164 Q C -0.406 175.602 176.000 0.013 0.000 0.915 164 Q CA -0.596 55.275 55.803 0.114 0.000 0.900 164 Q CB 1.045 29.831 28.738 0.080 0.000 1.229 164 Q HN 0.490 nan 8.270 nan 0.000 0.439 165 M N 1.890 121.493 119.600 0.004 0.000 2.294 165 M HA 0.743 5.224 4.480 0.001 0.000 0.335 165 M C 0.190 176.485 176.300 -0.007 0.000 1.079 165 M CA 0.117 55.393 55.300 -0.039 0.000 0.982 165 M CB 1.428 33.985 32.600 -0.072 0.000 1.651 165 M HN 0.724 nan 8.290 nan 0.000 0.437 166 G N 2.456 111.246 108.800 -0.016 0.000 2.726 166 G HA2 -0.250 3.710 3.960 0.001 0.000 0.261 166 G HA3 -0.250 3.710 3.960 0.001 0.000 0.261 166 G C 0.172 175.078 174.900 0.009 0.000 1.352 166 G CA 0.032 45.129 45.100 -0.005 0.000 0.906 166 G HN 1.557 nan 8.290 nan 0.000 0.566 167 N N -1.444 117.262 118.700 0.010 0.000 2.937 167 N HA -0.139 4.601 4.740 0.001 0.000 0.248 167 N C 0.083 175.602 175.510 0.015 0.000 1.069 167 N CA 2.129 55.188 53.050 0.016 0.000 0.822 167 N CB -1.369 37.131 38.487 0.021 0.000 1.122 167 N HN 1.500 nan 8.380 nan 0.000 0.554 168 E N -0.788 119.418 120.200 0.011 0.000 2.413 168 E HA 0.554 4.904 4.350 0.001 0.000 0.277 168 E C -0.618 175.987 176.600 0.008 0.000 0.958 168 E CA -0.919 55.487 56.400 0.011 0.000 0.779 168 E CB 1.033 30.740 29.700 0.011 0.000 1.278 168 E HN 0.088 nan 8.360 nan 0.000 0.456 169 R N 0.313 120.818 120.500 0.008 0.000 2.640 169 R HA 0.442 4.782 4.340 0.001 0.000 0.270 169 R C -0.099 176.202 176.300 0.002 0.000 1.024 169 R CA 0.153 56.256 56.100 0.004 0.000 1.085 169 R CB 0.266 30.567 30.300 0.001 0.000 0.963 169 R HN 0.542 nan 8.270 nan 0.000 0.426 170 V N -1.546 118.367 119.914 -0.002 0.000 3.012 170 V HA 0.572 4.692 4.120 0.001 0.000 0.307 170 V C -0.584 175.506 176.094 -0.006 0.000 1.166 170 V CA -0.851 61.448 62.300 -0.002 0.000 0.974 170 V CB 2.418 34.239 31.823 -0.003 0.000 1.040 170 V HN 0.703 nan 8.190 nan 0.000 0.428 171 T N 2.321 116.872 114.554 -0.005 0.000 2.921 171 T HA 0.569 4.919 4.350 0.001 0.000 0.297 171 T C 0.538 175.233 174.700 -0.009 0.000 1.013 171 T CA -0.161 61.933 62.100 -0.009 0.000 0.990 171 T CB 1.910 70.772 68.868 -0.009 0.000 1.023 171 T HN 0.638 nan 8.240 nan 0.000 0.447 172 V N 2.382 122.288 119.914 -0.013 0.000 2.326 172 V HA 0.141 4.261 4.120 0.001 0.000 0.238 172 V C 0.642 176.727 176.094 -0.015 0.000 1.038 172 V CA 0.644 62.935 62.300 -0.014 0.000 1.032 172 V CB -0.861 30.952 31.823 -0.017 0.000 0.675 172 V HN 1.018 nan 8.190 nan 0.000 0.467 173 Q N -0.683 119.105 119.800 -0.021 0.000 3.117 173 Q HA -0.129 4.212 4.340 0.001 0.000 0.025 173 Q C 0.151 176.137 176.000 -0.025 0.000 1.677 173 Q CA 0.295 56.084 55.803 -0.024 0.000 0.231 173 Q CB -0.929 27.798 28.738 -0.019 0.000 1.698 173 Q HN 0.597 nan 8.270 nan 0.000 0.319 174 S N -0.916 114.767 115.700 -0.028 0.000 3.630 174 S HA -0.152 4.319 4.470 0.001 0.000 0.634 174 S C -1.289 173.291 174.600 -0.035 0.000 2.333 174 S CA 0.458 58.641 58.200 -0.029 0.000 2.607 174 S CB -0.545 62.642 63.200 -0.022 0.000 0.329 174 S HN 1.545 nan 8.310 nan 0.000 1.712 175 L N 0.398 121.602 121.223 -0.031 0.000 1.376 175 L HA -0.051 4.289 4.340 0.001 0.000 0.644 175 L C -0.603 176.247 176.870 -0.033 0.000 1.029 175 L CA -0.004 54.818 54.840 -0.031 0.000 1.347 175 L CB -1.188 40.852 42.059 -0.033 0.000 2.198 175 L HN 0.687 nan 8.230 nan 0.000 1.048 176 D N 1.899 122.284 120.400 -0.025 0.000 2.368 176 D HA 0.517 5.157 4.640 0.001 0.000 0.240 176 D C 0.471 176.759 176.300 -0.019 0.000 1.169 176 D CA -0.031 53.956 54.000 -0.022 0.000 0.906 176 D CB 1.950 42.741 40.800 -0.014 0.000 1.187 176 D HN 0.318 nan 8.370 nan 0.000 0.435 177 V N -1.421 118.484 119.914 -0.014 0.000 2.881 177 V HA 0.519 4.639 4.120 0.001 0.000 0.316 177 V C 0.296 176.392 176.094 0.002 0.000 1.070 177 V CA -0.657 61.639 62.300 -0.007 0.000 0.976 177 V CB 1.829 33.648 31.823 -0.007 0.000 1.038 177 V HN 0.372 nan 8.190 nan 0.000 0.446 178 V N 1.635 121.554 119.914 0.009 0.000 3.350 178 V HA 0.463 4.584 4.120 0.001 0.000 0.246 178 V C 0.707 176.811 176.094 0.017 0.000 1.363 178 V CA 0.587 62.895 62.300 0.014 0.000 1.162 178 V CB 0.330 32.164 31.823 0.018 0.000 0.947 178 V HN 1.000 nan 8.190 nan 0.000 0.454 179 R N 1.178 121.688 120.500 0.017 0.000 2.548 179 R HA 0.621 4.961 4.340 0.001 0.000 0.280 179 R C -1.695 174.616 176.300 0.019 0.000 1.061 179 R CA -0.256 55.855 56.100 0.018 0.000 0.915 179 R CB 2.516 32.827 30.300 0.018 0.000 1.210 179 R HN 0.128 nan 8.270 nan 0.000 0.442 180 V N -0.201 119.727 119.914 0.023 0.000 2.864 180 V HA 0.760 4.880 4.120 0.001 0.000 0.314 180 V C -0.895 175.212 176.094 0.020 0.000 1.073 180 V CA -0.619 61.697 62.300 0.027 0.000 0.956 180 V CB 1.936 33.785 31.823 0.042 0.000 1.023 180 V HN 0.866 nan 8.190 nan 0.000 0.435 181 D N 1.349 121.760 120.400 0.018 0.000 2.677 181 D HA 0.863 5.503 4.640 0.001 0.000 0.298 181 D C -0.031 176.274 176.300 0.008 0.000 1.250 181 D CA 0.213 54.219 54.000 0.011 0.000 0.888 181 D CB 2.103 42.909 40.800 0.010 0.000 1.397 181 D HN 0.950 nan 8.370 nan 0.000 0.461 182 A N 0.030 122.853 122.820 0.004 0.000 2.732 182 A HA 0.132 4.452 4.320 0.001 0.000 0.201 182 A C 1.204 178.789 177.584 0.001 0.000 1.390 182 A CA 0.476 52.514 52.037 0.001 0.000 1.064 182 A CB -0.278 18.721 19.000 -0.001 0.000 1.348 182 A HN 0.496 nan 8.150 nan 0.000 0.565 183 E N 0.646 120.847 120.200 0.002 0.000 2.028 183 E HA -0.039 4.311 4.350 0.001 0.000 0.190 183 E C 1.408 178.009 176.600 0.002 0.000 0.984 183 E CA 1.021 57.421 56.400 0.001 0.000 0.800 183 E CB 0.031 29.731 29.700 0.001 0.000 0.758 183 E HN 0.486 nan 8.360 nan 0.000 0.448 184 R N -0.595 119.906 120.500 0.003 0.000 2.549 184 R HA 0.200 4.540 4.340 0.001 0.000 0.399 184 R C -0.620 175.683 176.300 0.005 0.000 0.964 184 R CA -0.030 56.073 56.100 0.004 0.000 1.173 184 R CB 0.664 30.966 30.300 0.004 0.000 1.535 184 R HN 0.130 nan 8.270 nan 0.000 0.551 185 N N 1.606 120.309 118.700 0.005 0.000 2.708 185 N HA -0.183 4.557 4.740 0.001 0.000 0.255 185 N C -0.911 174.603 175.510 0.006 0.000 1.046 185 N CA 0.843 53.896 53.050 0.006 0.000 0.715 185 N CB -1.003 37.486 38.487 0.004 0.000 0.895 185 N HN 0.264 nan 8.380 nan 0.000 0.545 186 L N 0.497 121.724 121.223 0.008 0.000 2.322 186 L HA 0.624 4.964 4.340 0.001 0.000 0.279 186 L C 0.233 177.109 176.870 0.010 0.000 1.036 186 L CA -0.826 54.018 54.840 0.008 0.000 0.807 186 L CB 1.422 43.486 42.059 0.009 0.000 1.226 186 L HN 0.094 nan 8.230 nan 0.000 0.433 187 L N 4.344 125.572 121.223 0.008 0.000 2.446 187 L HA 0.486 4.826 4.340 0.001 0.000 0.268 187 L C -1.147 175.726 176.870 0.005 0.000 0.975 187 L CA -0.022 54.822 54.840 0.007 0.000 0.848 187 L CB 1.410 43.470 42.059 0.001 0.000 1.225 187 L HN 0.405 nan 8.230 nan 0.000 0.410 188 L N 6.276 127.504 121.223 0.009 0.000 2.265 188 L HA 0.666 5.006 4.340 0.001 0.000 0.289 188 L C 0.182 177.055 176.870 0.005 0.000 1.033 188 L CA -0.842 54.005 54.840 0.011 0.000 0.814 188 L CB 1.435 43.507 42.059 0.021 0.000 1.203 188 L HN 0.514 nan 8.230 nan 0.000 0.423 189 V N 0.630 120.543 119.914 -0.001 0.000 3.345 189 V HA 0.483 4.603 4.120 0.001 0.000 0.308 189 V C 1.037 177.125 176.094 -0.009 0.000 1.168 189 V CA -0.727 61.568 62.300 -0.009 0.000 1.024 189 V CB 1.646 33.460 31.823 -0.016 0.000 1.211 189 V HN 0.613 nan 8.190 nan 0.000 0.461 190 K N 0.578 120.969 120.400 -0.014 0.000 2.057 190 K HA 0.323 4.643 4.320 0.001 0.000 0.207 190 K C 0.698 177.288 176.600 -0.017 0.000 1.049 190 K CA 1.718 57.996 56.287 -0.016 0.000 0.931 190 K CB -0.705 31.784 32.500 -0.018 0.000 0.714 190 K HN 1.758 nan 8.250 nan 0.000 0.440 191 G N -3.189 105.601 108.800 -0.017 0.000 2.392 191 G HA2 0.387 4.348 3.960 0.001 0.000 0.677 191 G HA3 0.387 4.348 3.960 0.001 0.000 0.677 191 G C -0.370 174.521 174.900 -0.016 0.000 1.334 191 G CA -0.339 44.752 45.100 -0.016 0.000 0.961 191 G HN 0.952 nan 8.290 nan 0.000 0.616 192 A N -2.344 120.467 122.820 -0.015 0.000 3.380 192 A HA 0.277 4.597 4.320 0.001 0.000 0.225 192 A C 1.282 178.858 177.584 -0.014 0.000 1.323 192 A CA 1.228 53.256 52.037 -0.015 0.000 0.980 192 A CB -2.476 16.514 19.000 -0.016 0.000 1.098 192 A HN 2.596 nan 8.150 nan 0.000 0.727 193 V N -1.178 118.727 119.914 -0.014 0.000 2.637 193 V HA 0.606 4.726 4.120 0.001 0.000 0.296 193 V C -1.305 174.782 176.094 -0.012 0.000 1.046 193 V CA -1.154 61.137 62.300 -0.014 0.000 1.066 193 V CB 0.224 32.037 31.823 -0.016 0.000 0.968 193 V HN 0.498 nan 8.190 nan 0.000 0.483 194 P HA 0.590 nan 4.420 nan 0.000 0.271 194 P C 0.277 177.572 177.300 -0.008 0.000 1.218 194 P CA 0.730 63.824 63.100 -0.010 0.000 0.780 194 P CB 1.272 32.966 31.700 -0.010 0.000 0.901 195 G N 0.056 108.853 108.800 -0.005 0.000 2.344 195 G HA2 0.405 4.365 3.960 0.001 0.000 0.282 195 G HA3 0.405 4.365 3.960 0.001 0.000 0.282 195 G C -1.021 173.880 174.900 0.001 0.000 1.281 195 G CA 0.043 45.142 45.100 -0.001 0.000 0.877 195 G HN 0.456 nan 8.290 nan 0.000 0.494 196 A N -0.720 122.103 122.820 0.005 0.000 2.671 196 A HA 0.762 5.082 4.320 0.001 0.000 0.265 196 A C 0.839 178.427 177.584 0.007 0.000 1.148 196 A CA 1.465 53.506 52.037 0.006 0.000 0.977 196 A CB -0.513 18.493 19.000 0.009 0.000 1.242 196 A HN 2.855 nan 8.150 nan 0.000 0.591 197 T N -4.213 110.345 114.554 0.007 0.000 0.541 197 T HA 0.366 4.717 4.350 0.001 0.000 0.774 197 T C 1.336 176.043 174.700 0.012 0.000 0.992 197 T CA 0.651 62.756 62.100 0.008 0.000 4.077 197 T CB -1.420 67.453 68.868 0.009 0.000 2.303 197 T HN 2.385 nan 8.240 nan 0.000 0.398 198 G N 1.673 110.481 108.800 0.013 0.000 2.225 198 G HA2 -0.069 3.891 3.960 0.001 0.000 0.267 198 G HA3 -0.069 3.891 3.960 0.001 0.000 0.267 198 G C 0.134 175.047 174.900 0.022 0.000 1.024 198 G CA 0.536 45.647 45.100 0.018 0.000 0.784 198 G HN 1.921 nan 8.290 nan 0.000 0.507 199 S N 0.914 116.624 115.700 0.016 0.000 2.438 199 S HA 0.422 4.892 4.470 0.001 0.000 0.316 199 S C -0.021 174.585 174.600 0.010 0.000 1.084 199 S CA -0.801 57.410 58.200 0.018 0.000 1.107 199 S CB 1.394 64.602 63.200 0.013 0.000 0.981 199 S HN 0.337 nan 8.310 nan 0.000 0.466 200 D N 2.855 123.267 120.400 0.020 0.000 2.414 200 D HA 0.406 5.046 4.640 0.001 0.000 0.242 200 D C -0.370 175.907 176.300 -0.039 0.000 1.129 200 D CA 0.163 54.162 54.000 -0.001 0.000 0.885 200 D CB 0.818 41.647 40.800 0.047 0.000 1.198 200 D HN 0.353 nan 8.370 nan 0.000 0.437 201 L N -0.491 120.679 121.223 -0.089 0.000 2.592 201 L HA 0.437 4.777 4.340 0.001 0.000 0.258 201 L C -0.147 176.659 176.870 -0.108 0.000 0.926 201 L CA -1.124 53.665 54.840 -0.085 0.000 0.885 201 L CB 0.610 42.640 42.059 -0.047 0.000 1.380 201 L HN 0.315 nan 8.230 nan 0.000 0.415 202 I N -0.185 120.331 120.570 -0.091 0.000 3.138 202 I HA 0.657 4.827 4.170 0.001 0.000 0.288 202 I C -0.057 176.040 176.117 -0.032 0.000 1.148 202 I CA -0.744 60.535 61.300 -0.034 0.000 1.315 202 I CB 1.494 39.532 38.000 0.064 0.000 1.426 202 I HN 0.548 nan 8.210 nan 0.000 0.615 203 V N 3.124 123.022 119.914 -0.025 0.000 2.666 203 V HA 0.312 4.432 4.120 0.001 0.000 0.269 203 V C -0.505 175.527 176.094 -0.104 0.000 0.926 203 V CA -0.406 61.856 62.300 -0.064 0.000 1.035 203 V CB 0.423 32.204 31.823 -0.070 0.000 1.099 203 V HN 0.862 nan 8.190 nan 0.000 0.519 204 K N 4.761 125.124 120.400 -0.062 0.000 2.274 204 K HA 0.652 4.972 4.320 0.001 0.000 0.262 204 K C -2.726 173.793 176.600 -0.135 0.000 0.961 204 K CA -2.199 54.043 56.287 -0.074 0.000 0.833 204 K CB 2.101 34.650 32.500 0.083 0.000 1.102 204 K HN 0.264 nan 8.250 nan 0.000 0.436 205 P HA -0.130 nan 4.420 nan 0.000 0.264 205 P C -1.425 175.826 177.300 -0.081 0.000 1.173 205 P CA 0.449 63.439 63.100 -0.183 0.000 0.761 205 P CB 0.742 32.317 31.700 -0.208 0.000 0.794 206 A N 2.426 125.205 122.820 -0.069 0.000 2.430 206 A HA 0.527 4.848 4.320 0.001 0.000 0.300 206 A C 0.609 178.176 177.584 -0.029 0.000 1.124 206 A CA -0.472 51.543 52.037 -0.037 0.000 0.766 206 A CB 1.210 20.189 19.000 -0.034 0.000 1.328 206 A HN 0.383 nan 8.150 nan 0.000 0.424 207 V N -2.193 117.711 119.914 -0.016 0.000 3.621 207 V HA 0.429 4.550 4.120 0.001 0.000 0.285 207 V C 0.222 176.310 176.094 -0.010 0.000 1.346 207 V CA 0.868 63.162 62.300 -0.010 0.000 1.104 207 V CB -1.111 30.711 31.823 -0.003 0.000 0.913 207 V HN 0.756 nan 8.190 nan 0.000 0.432 208 K N 0.367 120.759 120.400 -0.014 0.000 2.527 208 K HA 0.792 5.113 4.320 0.001 0.000 0.260 208 K C -0.513 176.078 176.600 -0.016 0.000 0.937 208 K CA -0.049 56.231 56.287 -0.012 0.000 0.826 208 K CB 2.444 34.939 32.500 -0.009 0.000 1.359 208 K HN 0.247 nan 8.250 nan 0.000 0.434 209 A N 0.000 122.812 122.820 -0.014 0.000 2.254 209 A HA 0.000 4.320 4.320 0.001 0.000 0.244 209 A CA 0.000 52.028 52.037 -0.016 0.000 0.836 209 A CB 0.000 18.992 19.000 -0.014 0.000 0.831 209 A HN 0.000 nan 8.150 nan 0.000 0.486