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 3oas_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 0.000 176.269 176.300 -0.052 0.000 1.140 1 M CA 0.000 55.269 55.300 -0.051 0.000 0.988 1 M CB 0.000 32.561 32.600 -0.064 0.000 1.302 2 I N -0.576 119.927 120.570 -0.112 0.000 3.468 2 I HA 0.911 5.081 4.170 0.000 0.000 0.276 2 I C 0.301 176.260 176.117 -0.264 0.000 1.182 2 I CA -0.497 60.717 61.300 -0.144 0.000 0.881 2 I CB 0.535 38.422 38.000 -0.189 0.000 1.609 2 I HN 0.634 nan 8.210 nan 0.000 0.780 3 G N 1.258 109.708 108.800 -0.583 0.000 2.569 3 G HA2 0.633 4.593 3.960 0.000 0.000 0.300 3 G HA3 0.633 4.593 3.960 0.000 0.000 0.300 3 G C -1.099 172.829 174.900 -1.620 0.000 1.269 3 G CA -0.680 43.999 45.100 -0.703 0.000 0.959 3 G HN 0.379 nan 8.290 nan 0.000 0.478 4 L N 0.048 120.889 121.223 -0.637 0.000 2.319 4 L HA 0.613 4.953 4.340 0.000 0.000 0.267 4 L C -0.077 176.846 176.870 0.089 0.000 1.011 4 L CA -1.127 53.498 54.840 -0.359 0.000 0.818 4 L CB 1.597 43.592 42.059 -0.106 0.000 1.316 4 L HN 0.233 nan 8.230 nan 0.000 0.432 5 V N 0.913 120.895 119.914 0.113 0.000 2.394 5 V HA 0.828 4.948 4.120 0.000 0.000 0.282 5 V C 0.557 176.553 176.094 -0.164 0.000 1.031 5 V CA -0.170 62.067 62.300 -0.104 0.000 0.881 5 V CB 1.309 32.797 31.823 -0.559 0.000 0.982 5 V HN 0.996 nan 8.190 nan 0.000 0.451 6 G N 3.893 112.607 108.800 -0.144 0.000 3.243 6 G HA2 0.705 4.665 3.960 0.000 0.000 0.248 6 G HA3 0.705 4.665 3.960 0.000 0.000 0.248 6 G C -1.193 173.645 174.900 -0.103 0.000 1.267 6 G CA -0.669 44.370 45.100 -0.102 0.000 0.906 6 G HN 0.624 nan 8.290 nan 0.000 0.592 7 K N 0.304 120.668 120.400 -0.061 0.000 2.513 7 K HA 0.389 4.709 4.320 0.000 0.000 0.251 7 K C -0.881 175.700 176.600 -0.031 0.000 0.939 7 K CA -0.711 55.551 56.287 -0.041 0.000 0.793 7 K CB 2.083 34.568 32.500 -0.026 0.000 1.241 7 K HN 0.421 nan 8.250 nan 0.000 0.431 8 K N 3.657 124.042 120.400 -0.025 0.000 2.379 8 K HA 0.090 4.410 4.320 0.000 0.000 0.284 8 K C -0.036 176.554 176.600 -0.015 0.000 1.044 8 K CA -0.041 56.233 56.287 -0.023 0.000 0.974 8 K CB 1.146 33.634 32.500 -0.020 0.000 0.962 8 K HN 0.463 nan 8.250 nan 0.000 0.474 9 V N 2.964 122.868 119.914 -0.017 0.000 3.408 9 V HA 0.280 4.400 4.120 0.000 0.000 0.263 9 V C 0.557 176.644 176.094 -0.012 0.000 1.503 9 V CA 0.952 63.245 62.300 -0.011 0.000 1.046 9 V CB 0.541 32.358 31.823 -0.009 0.000 0.851 9 V HN 0.860 nan 8.190 nan 0.000 0.435 10 G N -0.440 108.349 108.800 -0.018 0.000 3.227 10 G HA2 0.527 4.487 3.960 0.000 0.000 0.171 10 G HA3 0.527 4.487 3.960 0.000 0.000 0.171 10 G C -0.051 174.836 174.900 -0.021 0.000 1.463 10 G CA -0.228 44.860 45.100 -0.019 0.000 1.016 10 G HN 0.302 nan 8.290 nan 0.000 0.594 11 M N 0.194 119.778 119.600 -0.027 0.000 3.961 11 M HA -0.066 4.414 4.480 0.000 0.000 0.159 11 M C -0.919 175.365 176.300 -0.027 0.000 1.512 11 M CA -0.020 55.262 55.300 -0.029 0.000 1.070 11 M CB -2.120 30.465 32.600 -0.025 0.000 1.344 11 M HN 0.559 nan 8.290 nan 0.000 0.290 12 T N 2.052 116.586 114.554 -0.034 0.000 2.900 12 T HA 0.706 5.056 4.350 0.000 0.000 0.303 12 T C 0.267 174.932 174.700 -0.058 0.000 1.142 12 T CA -1.082 61.000 62.100 -0.031 0.000 1.007 12 T CB 2.583 71.443 68.868 -0.013 0.000 1.156 12 T HN 0.608 nan 8.240 nan 0.000 0.490 13 R N 1.536 121.992 120.500 -0.072 0.000 2.783 13 R HA 0.742 5.082 4.340 0.000 0.000 0.276 13 R C -0.300 175.924 176.300 -0.127 0.000 1.223 13 R CA -0.707 55.294 56.100 -0.166 0.000 1.173 13 R CB 0.576 30.704 30.300 -0.287 0.000 1.157 13 R HN 0.646 nan 8.270 nan 0.000 0.600 14 I N 0.274 120.708 120.570 -0.227 0.000 2.651 14 I HA 0.156 4.326 4.170 0.000 0.000 0.259 14 I C -1.536 174.521 176.117 -0.099 0.000 1.453 14 I CA -0.623 60.636 61.300 -0.068 0.000 1.278 14 I CB 0.518 38.495 38.000 -0.037 0.000 1.641 14 I HN 0.473 nan 8.210 nan 0.000 0.415 15 F N 4.587 124.533 119.950 -0.007 0.000 2.450 15 F HA 0.436 4.963 4.527 0.000 0.000 0.339 15 F C 1.190 176.986 175.800 -0.006 0.000 1.146 15 F CA 0.360 58.356 58.000 -0.006 0.000 1.267 15 F CB 1.080 40.077 39.000 -0.005 0.000 1.178 15 F HN 0.327 nan 8.300 nan 0.000 0.585 16 T N 0.249 114.903 114.554 0.166 0.000 2.949 16 T HA 0.282 4.632 4.350 0.000 0.000 0.287 16 T C 0.731 175.485 174.700 0.089 0.000 1.034 16 T CA -0.603 61.552 62.100 0.092 0.000 1.018 16 T CB 1.128 70.022 68.868 0.044 0.000 1.135 16 T HN 0.577 nan 8.240 nan 0.000 0.532 17 E N 0.703 120.935 120.200 0.054 0.000 2.478 17 E HA 0.014 4.364 4.350 0.000 0.000 0.198 17 E C 1.100 177.722 176.600 0.036 0.000 1.046 17 E CA 0.699 57.123 56.400 0.040 0.000 0.870 17 E CB 0.094 29.810 29.700 0.026 0.000 0.818 17 E HN 0.462 nan 8.360 nan 0.000 0.527 18 D N -0.274 120.149 120.400 0.040 0.000 2.201 18 D HA 0.097 4.737 4.640 0.000 0.000 0.209 18 D C 0.866 177.195 176.300 0.047 0.000 0.961 18 D CA 1.257 55.277 54.000 0.034 0.000 0.861 18 D CB 0.345 41.160 40.800 0.026 0.000 0.997 18 D HN 0.238 nan 8.370 nan 0.000 0.486 19 G N 0.500 109.344 108.800 0.073 0.000 2.743 19 G HA2 -0.009 3.952 3.960 0.000 0.000 0.192 19 G HA3 -0.009 3.952 3.960 0.000 0.000 0.192 19 G C -0.796 174.166 174.900 0.104 0.000 1.077 19 G CA -0.533 44.633 45.100 0.110 0.000 0.956 19 G HN 0.141 nan 8.290 nan 0.000 0.556 20 V N 0.638 120.608 119.914 0.093 0.000 2.577 20 V HA 0.673 4.793 4.120 0.000 0.000 0.303 20 V C 0.784 176.802 176.094 -0.127 0.000 1.042 20 V CA -0.090 62.211 62.300 0.002 0.000 0.872 20 V CB 1.934 33.748 31.823 -0.015 0.000 0.998 20 V HN 0.775 nan 8.190 nan 0.000 0.423 21 S N 6.299 121.869 115.700 -0.217 0.000 4.139 21 S HA 0.254 4.724 4.470 0.000 0.000 0.215 21 S C 0.280 174.705 174.600 -0.290 0.000 1.390 21 S CA -0.587 57.336 58.200 -0.462 0.000 0.885 21 S CB -0.770 62.208 63.200 -0.370 0.000 1.560 21 S HN 0.462 nan 8.310 nan 0.000 0.449 22 I N 6.707 127.129 120.570 -0.248 0.000 2.680 22 I HA 0.150 4.320 4.170 0.000 0.000 0.286 22 I C -1.913 174.111 176.117 -0.155 0.000 1.144 22 I CA -2.169 59.038 61.300 -0.154 0.000 1.370 22 I CB 0.215 38.151 38.000 -0.108 0.000 1.420 22 I HN 0.382 nan 8.210 nan 0.000 0.540 23 P HA 0.138 nan 4.420 nan 0.000 0.273 23 P C -0.261 176.991 177.300 -0.081 0.000 1.319 23 P CA 0.183 63.221 63.100 -0.102 0.000 0.885 23 P CB 1.364 33.015 31.700 -0.082 0.000 1.015 24 V N 4.144 124.011 119.914 -0.079 0.000 3.096 24 V HA 0.548 4.668 4.120 0.000 0.000 0.319 24 V C -0.120 175.940 176.094 -0.057 0.000 1.103 24 V CA -0.411 61.849 62.300 -0.066 0.000 1.016 24 V CB 2.525 34.309 31.823 -0.064 0.000 1.090 24 V HN 0.402 nan 8.190 nan 0.000 0.449 25 T N 2.544 117.065 114.554 -0.057 0.000 2.792 25 T HA 0.460 4.810 4.350 0.000 0.000 0.280 25 T C -0.691 173.978 174.700 -0.051 0.000 0.990 25 T CA -0.220 61.849 62.100 -0.051 0.000 0.960 25 T CB 1.367 70.203 68.868 -0.053 0.000 0.939 25 T HN 0.433 nan 8.240 nan 0.000 0.439 26 V N 5.585 125.474 119.914 -0.040 0.000 2.455 26 V HA 0.396 4.516 4.120 0.000 0.000 0.273 26 V C 0.023 176.094 176.094 -0.038 0.000 1.045 26 V CA -0.232 62.046 62.300 -0.036 0.000 0.976 26 V CB 0.291 32.099 31.823 -0.024 0.000 0.993 26 V HN 0.751 nan 8.190 nan 0.000 0.475 27 I N 4.590 125.133 120.570 -0.044 0.000 2.466 27 I HA 0.412 4.582 4.170 0.000 0.000 0.289 27 I C -0.106 175.990 176.117 -0.034 0.000 1.026 27 I CA -0.384 60.889 61.300 -0.046 0.000 1.078 27 I CB 1.981 39.940 38.000 -0.069 0.000 1.249 27 I HN 0.592 nan 8.210 nan 0.000 0.429 28 E N 7.098 127.282 120.200 -0.026 0.000 2.156 28 E HA 0.444 4.794 4.350 0.000 0.000 0.279 28 E C -1.633 174.956 176.600 -0.019 0.000 0.965 28 E CA -0.516 55.874 56.400 -0.017 0.000 0.789 28 E CB 1.873 31.566 29.700 -0.012 0.000 1.098 28 E HN 0.388 nan 8.360 nan 0.000 0.397 29 V N 5.000 124.910 119.914 -0.006 0.000 2.305 29 V HA 0.194 4.314 4.120 0.000 0.000 0.275 29 V C 0.135 176.228 176.094 -0.003 0.000 1.020 29 V CA -0.640 61.656 62.300 -0.006 0.000 0.811 29 V CB 0.991 32.828 31.823 0.023 0.000 1.031 29 V HN 0.703 nan 8.190 nan 0.000 0.439 30 E N 3.961 124.156 120.200 -0.009 0.000 2.515 30 E HA 0.448 4.798 4.350 0.000 0.000 0.315 30 E C 0.794 177.396 176.600 0.003 0.000 1.523 30 E CA 0.270 56.669 56.400 -0.001 0.000 1.704 30 E CB 0.306 30.007 29.700 0.001 0.000 1.395 30 E HN 0.965 nan 8.360 nan 0.000 0.490 31 A N 2.782 125.603 122.820 0.002 0.000 1.442 31 A HA -0.228 4.092 4.320 0.000 0.000 0.220 31 A C -0.358 177.238 177.584 0.020 0.000 1.100 31 A CA 0.500 52.540 52.037 0.005 0.000 0.549 31 A CB -1.247 17.756 19.000 0.006 0.000 1.361 31 A HN 0.671 nan 8.150 nan 0.000 0.179 32 N N 2.027 120.742 118.700 0.026 0.000 2.444 32 N HA 0.620 5.360 4.740 0.000 0.000 0.262 32 N C -0.049 175.511 175.510 0.083 0.000 0.974 32 N CA -0.723 52.370 53.050 0.071 0.000 0.933 32 N CB 1.208 39.756 38.487 0.102 0.000 1.137 32 N HN 0.825 nan 8.380 nan 0.000 0.498 33 R N 1.302 121.863 120.500 0.101 0.000 2.500 33 R HA 0.507 4.847 4.340 0.000 0.000 0.277 33 R C -0.127 176.258 176.300 0.142 0.000 1.026 33 R CA -0.841 55.320 56.100 0.102 0.000 1.058 33 R CB 0.188 30.540 30.300 0.085 0.000 1.078 33 R HN 0.440 nan 8.270 nan 0.000 0.509 34 V N 0.475 120.466 119.914 0.129 0.000 2.963 34 V HA 0.166 4.286 4.120 0.000 0.000 0.306 34 V C 0.304 176.475 176.094 0.129 0.000 1.077 34 V CA 0.500 62.883 62.300 0.138 0.000 1.124 34 V CB 0.727 32.619 31.823 0.115 0.000 0.987 34 V HN 0.917 nan 8.190 nan 0.000 0.487 35 T N 2.884 117.504 114.554 0.111 0.000 2.999 35 T HA 0.220 4.570 4.350 0.000 0.000 0.247 35 T C 0.318 174.985 174.700 -0.054 0.000 1.012 35 T CA 0.721 62.828 62.100 0.012 0.000 1.048 35 T CB -0.172 68.692 68.868 -0.008 0.000 1.020 35 T HN 1.047 nan 8.240 nan 0.000 0.478 36 Q N 0.332 120.154 119.800 0.036 0.000 2.430 36 Q HA 0.537 4.877 4.340 0.000 0.000 0.253 36 Q C -2.090 173.946 176.000 0.061 0.000 0.945 36 Q CA -0.731 55.096 55.803 0.039 0.000 0.964 36 Q CB 1.404 30.167 28.738 0.042 0.000 1.460 36 Q HN -0.017 nan 8.270 nan 0.000 0.428 37 V N 3.844 123.789 119.914 0.052 0.000 2.348 37 V HA 0.322 4.442 4.120 0.000 0.000 0.270 37 V C -0.132 175.968 176.094 0.009 0.000 1.037 37 V CA -0.166 62.161 62.300 0.045 0.000 0.872 37 V CB 0.715 32.569 31.823 0.050 0.000 1.002 37 V HN 0.749 nan 8.190 nan 0.000 0.464 38 K N 2.733 123.117 120.400 -0.026 0.000 2.156 38 K HA 0.789 5.109 4.320 0.000 0.000 0.254 38 K C -0.918 175.607 176.600 -0.125 0.000 0.950 38 K CA -0.816 55.412 56.287 -0.099 0.000 0.849 38 K CB 2.612 34.999 32.500 -0.188 0.000 1.100 38 K HN 0.449 nan 8.250 nan 0.000 0.434 39 D N 0.902 121.231 120.400 -0.118 0.000 2.723 39 D HA 0.250 4.890 4.640 0.000 0.000 0.247 39 D C 0.472 176.704 176.300 -0.113 0.000 1.134 39 D CA -0.794 53.153 54.000 -0.089 0.000 1.099 39 D CB 0.890 41.666 40.800 -0.040 0.000 1.287 39 D HN 0.450 nan 8.370 nan 0.000 0.634 40 L N 0.718 121.906 121.223 -0.058 0.000 2.622 40 L HA 0.247 4.587 4.340 0.000 0.000 0.233 40 L C 1.795 178.640 176.870 -0.043 0.000 1.156 40 L CA 0.705 55.519 54.840 -0.044 0.000 0.866 40 L CB -0.953 41.100 42.059 -0.010 0.000 0.980 40 L HN 0.398 nan 8.230 nan 0.000 0.448 41 A N -0.382 122.409 122.820 -0.048 0.000 1.835 41 A HA -0.013 4.308 4.320 0.000 0.000 0.213 41 A C 0.933 178.486 177.584 -0.051 0.000 1.210 41 A CA 0.736 52.750 52.037 -0.039 0.000 0.605 41 A CB -0.389 18.593 19.000 -0.030 0.000 0.860 41 A HN 0.437 nan 8.150 nan 0.000 0.447 42 N N 0.129 118.784 118.700 -0.076 0.000 2.438 42 N HA 0.384 5.124 4.740 0.000 0.000 0.282 42 N C 0.015 175.435 175.510 -0.150 0.000 1.037 42 N CA -0.074 52.923 53.050 -0.089 0.000 0.942 42 N CB 1.258 39.698 38.487 -0.078 0.000 1.136 42 N HN 0.386 nan 8.380 nan 0.000 0.481 43 D N 1.550 121.881 120.400 -0.114 0.000 4.100 43 D HA -0.222 4.418 4.640 0.000 0.000 0.138 43 D C 0.211 176.458 176.300 -0.089 0.000 0.819 43 D CA 2.299 56.230 54.000 -0.115 0.000 1.117 43 D CB -0.936 39.719 40.800 -0.242 0.000 0.537 43 D HN 0.772 nan 8.370 nan 0.000 0.539 44 G N 0.251 108.971 108.800 -0.132 0.000 4.783 44 G HA2 0.403 4.363 3.960 0.000 0.000 0.225 44 G HA3 0.403 4.363 3.960 0.000 0.000 0.225 44 G C -0.749 174.192 174.900 0.068 0.000 1.572 44 G CA 0.476 45.561 45.100 -0.025 0.000 1.037 44 G HN 0.732 nan 8.290 nan 0.000 0.487 45 Y N -1.745 118.562 120.300 0.011 0.000 2.655 45 Y HA 0.811 5.361 4.550 0.000 0.000 0.336 45 Y C -0.527 175.383 175.900 0.017 0.000 1.154 45 Y CA -1.840 56.269 58.100 0.013 0.000 1.055 45 Y CB 1.180 39.648 38.460 0.014 0.000 1.295 45 Y HN -0.041 nan 8.280 nan 0.000 0.465 46 R N 1.778 122.449 120.500 0.285 0.000 2.215 46 R HA 0.827 5.167 4.340 0.000 0.000 0.336 46 R C -0.927 175.543 176.300 0.285 0.000 0.996 46 R CA -0.308 55.900 56.100 0.181 0.000 0.847 46 R CB 1.162 31.525 30.300 0.104 0.000 1.127 46 R HN 0.940 nan 8.270 nan 0.000 0.465 47 A N 3.272 126.241 122.820 0.250 0.000 2.524 47 A HA 0.677 4.997 4.320 0.000 0.000 0.303 47 A C -1.549 176.147 177.584 0.187 0.000 1.195 47 A CA -0.684 51.517 52.037 0.272 0.000 0.651 47 A CB 1.584 20.861 19.000 0.463 0.000 1.323 47 A HN 0.651 nan 8.150 nan 0.000 0.479 48 I N 0.672 121.367 120.570 0.208 0.000 2.606 48 I HA 0.216 4.386 4.170 0.000 0.000 0.275 48 I C -0.461 175.787 176.117 0.218 0.000 1.220 48 I CA -0.087 61.321 61.300 0.180 0.000 1.098 48 I CB 0.968 39.062 38.000 0.157 0.000 1.321 48 I HN 0.934 nan 8.210 nan 0.000 0.468 49 Q N 5.726 125.634 119.800 0.181 0.000 2.386 49 Q HA 0.398 4.738 4.340 0.000 0.000 0.282 49 Q C -1.206 174.933 176.000 0.231 0.000 1.050 49 Q CA 0.149 56.063 55.803 0.185 0.000 0.918 49 Q CB 1.190 30.023 28.738 0.158 0.000 1.266 49 Q HN 0.562 nan 8.270 nan 0.000 0.423 50 V N -0.089 120.003 119.914 0.297 0.000 3.114 50 V HA 0.726 4.846 4.120 0.000 0.000 0.308 50 V C -0.771 175.577 176.094 0.423 0.000 1.168 50 V CA -0.856 61.647 62.300 0.338 0.000 1.015 50 V CB 2.300 34.360 31.823 0.394 0.000 1.050 50 V HN 0.769 nan 8.190 nan 0.000 0.433 51 T N 1.755 116.521 114.554 0.354 0.000 2.937 51 T HA 0.567 4.917 4.350 0.000 0.000 0.297 51 T C 0.425 175.269 174.700 0.239 0.000 0.991 51 T CA 0.216 62.550 62.100 0.391 0.000 0.990 51 T CB 1.889 70.983 68.868 0.376 0.000 0.991 51 T HN 0.971 nan 8.240 nan 0.000 0.440 52 T N 1.832 116.503 114.554 0.195 0.000 3.146 52 T HA 0.280 4.630 4.350 0.000 0.000 0.235 52 T C 1.558 176.298 174.700 0.066 0.000 0.985 52 T CA 0.446 62.584 62.100 0.065 0.000 1.265 52 T CB -0.479 68.347 68.868 -0.070 0.000 0.946 52 T HN 0.656 nan 8.240 nan 0.000 0.418 53 G N 1.164 110.016 108.800 0.086 0.000 2.447 53 G HA2 0.495 4.455 3.960 0.000 0.000 0.269 53 G HA3 0.495 4.455 3.960 0.000 0.000 0.269 53 G C -0.446 174.488 174.900 0.057 0.000 1.455 53 G CA -0.001 45.140 45.100 0.068 0.000 1.061 53 G HN 0.677 nan 8.290 nan 0.000 0.545 54 A N -0.895 121.953 122.820 0.046 0.000 2.355 54 A HA 0.727 5.047 4.320 0.000 0.000 0.317 54 A C -0.183 177.420 177.584 0.032 0.000 1.094 54 A CA -0.585 51.465 52.037 0.022 0.000 0.764 54 A CB 1.756 20.762 19.000 0.009 0.000 1.230 54 A HN 0.419 nan 8.150 nan 0.000 0.448 55 K N 1.436 121.844 120.400 0.013 0.000 2.385 55 K HA 0.377 4.697 4.320 0.000 0.000 0.248 55 K C -0.879 175.723 176.600 0.004 0.000 0.955 55 K CA -0.574 55.726 56.287 0.023 0.000 0.816 55 K CB 1.741 34.264 32.500 0.038 0.000 1.250 55 K HN 0.805 nan 8.250 nan 0.000 0.434 56 K N 1.260 121.669 120.400 0.015 0.000 2.322 56 K HA 0.185 4.505 4.320 0.000 0.000 0.283 56 K C 0.848 177.453 176.600 0.009 0.000 1.042 56 K CA -0.093 56.199 56.287 0.009 0.000 0.958 56 K CB 0.915 33.424 32.500 0.015 0.000 0.984 56 K HN 0.616 nan 8.250 nan 0.000 0.473 57 A N 3.321 126.142 122.820 0.001 0.000 2.121 57 A HA -0.136 4.184 4.320 0.000 0.000 0.218 57 A C 1.205 178.799 177.584 0.016 0.000 1.154 57 A CA 1.031 53.071 52.037 0.005 0.000 0.679 57 A CB -0.271 18.728 19.000 -0.002 0.000 0.795 57 A HN 0.728 nan 8.150 nan 0.000 0.458 58 N N -0.555 118.153 118.700 0.014 0.000 2.416 58 N HA -0.015 4.725 4.740 0.000 0.000 0.177 58 N C 1.292 176.814 175.510 0.020 0.000 1.036 58 N CA 0.508 53.567 53.050 0.016 0.000 0.901 58 N CB -0.077 38.417 38.487 0.012 0.000 0.976 58 N HN 0.316 nan 8.380 nan 0.000 0.444 59 R N 0.273 120.787 120.500 0.024 0.000 2.404 59 R HA 0.213 4.553 4.340 0.000 0.000 0.237 59 R C -0.182 176.140 176.300 0.037 0.000 0.907 59 R CA -0.131 55.985 56.100 0.027 0.000 1.063 59 R CB 0.346 30.662 30.300 0.026 0.000 1.134 59 R HN -0.013 nan 8.270 nan 0.000 0.529 60 V N 3.623 123.564 119.914 0.046 0.000 2.408 60 V HA 0.089 4.209 4.120 0.000 0.000 0.267 60 V C 0.300 176.437 176.094 0.072 0.000 1.047 60 V CA -0.166 62.178 62.300 0.073 0.000 0.937 60 V CB 1.029 32.906 31.823 0.089 0.000 0.999 60 V HN 0.388 nan 8.190 nan 0.000 0.472 61 T N 3.641 118.234 114.554 0.066 0.000 2.900 61 T HA 0.200 4.550 4.350 0.000 0.000 0.307 61 T C 1.109 175.844 174.700 0.057 0.000 1.065 61 T CA -0.333 61.795 62.100 0.047 0.000 1.105 61 T CB 0.896 69.779 68.868 0.025 0.000 0.979 61 T HN 0.642 nan 8.240 nan 0.000 0.544 62 K N 2.043 122.468 120.400 0.041 0.000 2.034 62 K HA -0.045 4.275 4.320 0.000 0.000 0.214 62 K C -0.686 175.936 176.600 0.038 0.000 1.051 62 K CA 1.740 58.052 56.287 0.041 0.000 0.931 62 K CB -1.427 31.088 32.500 0.026 0.000 0.715 62 K HN 0.541 nan 8.250 nan 0.000 0.446 63 P HA -0.129 nan 4.420 nan 0.000 0.220 63 P C 0.566 177.859 177.300 -0.012 0.000 1.148 63 P CA 1.216 64.310 63.100 -0.010 0.000 0.803 63 P CB 0.150 31.830 31.700 -0.032 0.000 0.782 64 E N -0.315 119.900 120.200 0.026 0.000 2.014 64 E HA -0.067 4.283 4.350 0.000 0.000 0.190 64 E C 2.185 178.883 176.600 0.163 0.000 0.980 64 E CA 0.998 57.438 56.400 0.067 0.000 0.807 64 E CB -0.636 29.142 29.700 0.130 0.000 0.770 64 E HN 0.057 nan 8.360 nan 0.000 0.451 65 A N 1.110 124.078 122.820 0.246 0.000 1.986 65 A HA -0.159 4.161 4.320 0.000 0.000 0.220 65 A C 2.335 180.099 177.584 0.300 0.000 1.171 65 A CA 1.880 54.134 52.037 0.360 0.000 0.640 65 A CB -1.092 18.024 19.000 0.193 0.000 0.811 65 A HN 0.382 nan 8.150 nan 0.000 0.451 66 G N -1.941 106.944 108.800 0.141 0.000 2.448 66 G HA2 -0.207 3.753 3.960 0.000 0.000 0.218 66 G HA3 -0.207 3.753 3.960 0.000 0.000 0.218 66 G C 1.392 176.317 174.900 0.042 0.000 1.135 66 G CA 1.120 46.273 45.100 0.087 0.000 0.784 66 G HN 0.714 nan 8.290 nan 0.000 0.543 67 H N 0.367 119.317 119.070 -0.200 0.000 2.518 67 H HA 0.035 4.591 4.556 0.000 0.000 0.289 67 H C 0.233 175.263 175.328 -0.496 0.000 1.051 67 H CA -0.249 55.564 56.048 -0.392 0.000 1.280 67 H CB -0.382 29.042 29.762 -0.564 0.000 1.380 67 H HN 0.327 nan 8.280 nan 0.000 0.566 68 F N -0.517 119.411 119.950 -0.036 0.000 2.560 68 F HA 0.462 4.989 4.527 0.000 0.000 0.338 68 F C 1.010 176.788 175.800 -0.037 0.000 1.201 68 F CA 0.218 58.171 58.000 -0.079 0.000 1.291 68 F CB 0.347 39.326 39.000 -0.034 0.000 1.627 68 F HN 0.235 nan 8.300 nan 0.000 0.588 69 A N 0.449 123.294 122.820 0.042 0.000 1.865 69 A HA 0.140 4.460 4.320 0.000 0.000 0.204 69 A C 2.008 179.601 177.584 0.016 0.000 1.791 69 A CA -0.119 51.944 52.037 0.042 0.000 1.067 69 A CB 0.110 19.132 19.000 0.036 0.000 1.069 69 A HN 0.285 nan 8.150 nan 0.000 0.556 70 K N 0.309 120.702 120.400 -0.011 0.000 2.103 70 K HA 0.043 4.363 4.320 0.000 0.000 0.207 70 K C 0.965 177.560 176.600 -0.009 0.000 1.048 70 K CA 1.172 57.452 56.287 -0.011 0.000 0.930 70 K CB -0.175 32.315 32.500 -0.016 0.000 0.716 70 K HN 0.527 nan 8.250 nan 0.000 0.444 71 A N 0.250 123.058 122.820 -0.021 0.000 2.309 71 A HA 0.600 4.920 4.320 0.000 0.000 0.317 71 A C 0.110 177.724 177.584 0.051 0.000 1.134 71 A CA -0.396 51.647 52.037 0.010 0.000 0.866 71 A CB 0.699 19.698 19.000 -0.003 0.000 1.329 71 A HN 0.215 nan 8.150 nan 0.000 0.477 72 G N -1.145 107.689 108.800 0.057 0.000 2.630 72 G HA2 0.433 4.393 3.960 0.000 0.000 0.236 72 G HA3 0.433 4.393 3.960 0.000 0.000 0.236 72 G C -0.045 174.918 174.900 0.104 0.000 1.248 72 G CA 0.333 45.469 45.100 0.060 0.000 0.844 72 G HN 1.319 nan 8.290 nan 0.000 0.588 73 V N 0.202 120.149 119.914 0.055 0.000 2.713 73 V HA 0.755 4.875 4.120 0.000 0.000 0.307 73 V C 0.314 176.311 176.094 -0.162 0.000 1.052 73 V CA -0.368 61.927 62.300 -0.009 0.000 0.967 73 V CB 1.722 33.544 31.823 -0.002 0.000 1.019 73 V HN 0.997 nan 8.190 nan 0.000 0.459 74 E N 3.705 123.637 120.200 -0.448 0.000 2.951 74 E HA 0.320 4.670 4.350 0.000 0.000 0.110 74 E C 0.383 176.673 176.600 -0.516 0.000 0.875 74 E CA 0.537 56.727 56.400 -0.351 0.000 1.559 74 E CB 0.143 29.747 29.700 -0.159 0.000 0.927 74 E HN 1.365 nan 8.360 nan 0.000 0.336 75 A N 0.576 122.820 122.820 -0.961 0.000 5.236 75 A HA -0.114 4.206 4.320 0.000 0.000 0.362 75 A C 1.175 178.588 177.584 -0.286 0.000 1.578 75 A CA 2.106 53.712 52.037 -0.719 0.000 0.710 75 A CB -1.900 16.940 19.000 -0.267 0.000 1.528 75 A HN 1.558 nan 8.150 nan 0.000 0.421 76 G N -3.428 105.338 108.800 -0.057 0.000 2.895 76 G HA2 0.149 4.109 3.960 0.000 0.000 0.686 76 G HA3 0.149 4.109 3.960 0.000 0.000 0.686 76 G C 0.193 175.217 174.900 0.206 0.000 1.108 76 G CA 0.882 46.038 45.100 0.093 0.000 0.761 76 G HN 1.374 nan 8.290 nan 0.000 0.611 77 R N 0.759 121.405 120.500 0.243 0.000 2.293 77 R HA -0.203 4.137 4.340 0.000 0.000 0.245 77 R C 1.892 178.347 176.300 0.260 0.000 1.105 77 R CA 3.067 59.350 56.100 0.305 0.000 0.916 77 R CB -0.382 30.187 30.300 0.448 0.000 0.963 77 R HN 1.765 nan 8.270 nan 0.000 0.429 78 G N -2.396 106.558 108.800 0.257 0.000 2.677 78 G HA2 0.482 4.442 3.960 0.000 0.000 0.283 78 G HA3 0.482 4.442 3.960 0.000 0.000 0.283 78 G C -1.852 172.780 174.900 -0.447 0.000 1.221 78 G CA -0.802 44.112 45.100 -0.310 0.000 0.851 78 G HN -0.007 nan 8.290 nan 0.000 0.504 79 L N 0.453 121.138 121.223 -0.897 0.000 2.406 79 L HA 0.604 4.944 4.340 0.000 0.000 0.272 79 L C -0.968 175.531 176.870 -0.619 0.000 0.980 79 L CA -0.658 53.934 54.840 -0.413 0.000 0.831 79 L CB 1.017 42.966 42.059 -0.185 0.000 1.253 79 L HN 0.606 nan 8.230 nan 0.000 0.406 80 W N 1.195 122.488 121.300 -0.011 0.000 3.164 80 W HA 0.618 5.278 4.660 0.000 0.000 0.325 80 W C -0.281 176.125 176.519 -0.189 0.000 1.228 80 W CA -0.460 56.807 57.345 -0.131 0.000 1.024 80 W CB 2.423 31.768 29.460 -0.192 0.000 1.534 80 W HN 0.491 nan 8.180 nan 0.000 0.614 81 E N 0.729 120.844 120.200 -0.143 0.000 2.304 81 E HA 0.384 4.734 4.350 0.000 0.000 0.277 81 E C -2.111 174.235 176.600 -0.424 0.000 0.898 81 E CA -0.417 55.876 56.400 -0.178 0.000 0.764 81 E CB 1.646 31.322 29.700 -0.039 0.000 1.216 81 E HN 0.159 nan 8.360 nan 0.000 0.419 82 F N 3.358 123.382 119.950 0.124 0.000 2.445 82 F HA 0.449 4.976 4.527 0.000 0.000 0.348 82 F C 0.414 176.262 175.800 0.079 0.000 1.125 82 F CA -0.926 57.125 58.000 0.085 0.000 0.983 82 F CB 1.169 40.211 39.000 0.069 0.000 1.198 82 F HN 0.179 nan 8.300 nan 0.000 0.436 83 R N 3.549 124.170 120.500 0.202 0.000 2.543 83 R HA 0.532 4.872 4.340 0.000 0.000 0.277 83 R C -0.750 175.636 176.300 0.142 0.000 1.074 83 R CA -0.521 55.667 56.100 0.147 0.000 1.076 83 R CB 0.754 31.087 30.300 0.054 0.000 0.993 83 R HN 0.629 nan 8.270 nan 0.000 0.459 84 L N -1.325 119.971 121.223 0.122 0.000 2.354 84 L HA 0.774 5.114 4.340 0.000 0.000 0.269 84 L C -0.237 176.667 176.870 0.057 0.000 1.005 84 L CA -0.929 53.957 54.840 0.076 0.000 0.819 84 L CB 2.052 44.147 42.059 0.059 0.000 1.311 84 L HN 0.547 nan 8.230 nan 0.000 0.423 85 A N 1.459 124.298 122.820 0.033 0.000 2.786 85 A HA 0.630 4.950 4.320 0.000 0.000 0.346 85 A C 0.253 177.843 177.584 0.010 0.000 1.265 85 A CA -0.237 51.816 52.037 0.025 0.000 0.858 85 A CB -0.542 18.471 19.000 0.022 0.000 1.118 85 A HN 0.954 nan 8.150 nan 0.000 0.482 86 E N 0.018 120.223 120.200 0.009 0.000 3.413 86 E HA -0.190 4.160 4.350 0.000 0.000 0.300 86 E C 0.567 177.156 176.600 -0.019 0.000 0.891 86 E CA 0.837 57.235 56.400 -0.003 0.000 1.050 86 E CB -1.566 28.133 29.700 -0.001 0.000 1.534 86 E HN 0.960 nan 8.360 nan 0.000 0.436 87 G N 1.101 109.887 108.800 -0.024 0.000 2.502 87 G HA2 0.455 4.415 3.960 0.000 0.000 0.311 87 G HA3 0.455 4.415 3.960 0.000 0.000 0.311 87 G C -0.386 174.477 174.900 -0.063 0.000 1.270 87 G CA -0.478 44.593 45.100 -0.048 0.000 0.948 87 G HN 0.006 nan 8.290 nan 0.000 0.487 88 E N 1.249 121.392 120.200 -0.096 0.000 2.280 88 E HA 0.498 4.848 4.350 0.000 0.000 0.264 88 E C -0.519 175.956 176.600 -0.208 0.000 1.064 88 E CA -0.328 55.995 56.400 -0.128 0.000 0.900 88 E CB 1.802 31.419 29.700 -0.138 0.000 1.123 88 E HN 0.519 nan 8.360 nan 0.000 0.418 89 E N 0.599 120.670 120.200 -0.215 0.000 2.352 89 E HA 0.218 4.568 4.350 0.000 0.000 0.280 89 E C -1.369 175.115 176.600 -0.194 0.000 0.930 89 E CA -0.622 55.611 56.400 -0.277 0.000 0.765 89 E CB 1.178 30.805 29.700 -0.122 0.000 1.219 89 E HN 0.211 nan 8.360 nan 0.000 0.434 90 F N 1.016 120.972 119.950 0.010 0.000 2.572 90 F HA 0.014 4.541 4.527 0.000 0.000 0.370 90 F C 1.975 177.784 175.800 0.016 0.000 1.103 90 F CA 0.219 58.225 58.000 0.010 0.000 1.286 90 F CB 0.575 39.580 39.000 0.007 0.000 1.105 90 F HN 0.408 nan 8.300 nan 0.000 0.583 91 T N 2.490 117.173 114.554 0.214 0.000 3.227 91 T HA 0.070 4.420 4.350 0.000 0.000 0.257 91 T C 0.211 174.969 174.700 0.097 0.000 1.162 91 T CA 0.239 62.410 62.100 0.117 0.000 1.051 91 T CB -0.672 68.244 68.868 0.080 0.000 0.953 91 T HN 0.328 nan 8.240 nan 0.000 0.535 92 V N -0.161 119.827 119.914 0.124 0.000 2.994 92 V HA 0.769 4.889 4.120 0.000 0.000 0.318 92 V C 0.752 176.907 176.094 0.101 0.000 1.085 92 V CA -0.726 61.624 62.300 0.082 0.000 0.998 92 V CB 1.598 33.446 31.823 0.042 0.000 1.063 92 V HN 0.264 nan 8.190 nan 0.000 0.447 93 G N 2.394 111.242 108.800 0.080 0.000 2.326 93 G HA2 -0.003 3.957 3.960 0.000 0.000 0.286 93 G HA3 -0.003 3.957 3.960 0.000 0.000 0.286 93 G C 0.256 175.208 174.900 0.087 0.000 0.927 93 G CA 0.412 45.562 45.100 0.084 0.000 1.553 93 G HN 0.831 nan 8.290 nan 0.000 0.415 94 Q N 2.610 122.475 119.800 0.108 0.000 2.375 94 Q HA 0.175 4.515 4.340 0.000 0.000 0.316 94 Q C 0.510 176.553 176.000 0.072 0.000 0.927 94 Q CA -0.449 55.425 55.803 0.118 0.000 1.029 94 Q CB -0.120 28.719 28.738 0.168 0.000 1.202 94 Q HN 0.482 nan 8.270 nan 0.000 0.431 95 S N 1.121 116.855 115.700 0.057 0.000 3.566 95 S HA -0.129 4.341 4.470 0.000 0.000 0.426 95 S C 0.089 174.699 174.600 0.016 0.000 1.154 95 S CA 0.631 58.853 58.200 0.038 0.000 0.946 95 S CB -0.210 63.007 63.200 0.029 0.000 0.666 95 S HN 0.411 nan 8.310 nan 0.000 0.494 96 I N 3.039 123.608 120.570 -0.001 0.000 2.354 96 I HA 0.273 4.443 4.170 0.000 0.000 0.292 96 I C 0.616 176.706 176.117 -0.046 0.000 0.989 96 I CA -0.469 60.807 61.300 -0.040 0.000 1.188 96 I CB 1.643 39.594 38.000 -0.081 0.000 1.342 96 I HN 0.399 nan 8.210 nan 0.000 0.457 97 S N 3.327 118.999 115.700 -0.047 0.000 2.655 97 S HA 0.105 4.575 4.470 0.000 0.000 0.265 97 S C 1.349 175.915 174.600 -0.057 0.000 1.240 97 S CA -0.710 57.469 58.200 -0.035 0.000 0.986 97 S CB 1.742 64.930 63.200 -0.020 0.000 0.985 97 S HN 0.636 nan 8.310 nan 0.000 0.562 98 V N -0.013 119.898 119.914 -0.005 0.000 3.241 98 V HA -0.112 4.008 4.120 0.000 0.000 0.269 98 V C 1.809 177.907 176.094 0.006 0.000 1.151 98 V CA 1.736 64.068 62.300 0.053 0.000 1.158 98 V CB -1.610 30.311 31.823 0.164 0.000 0.764 98 V HN 0.977 nan 8.190 nan 0.000 0.508 99 E N 0.710 120.893 120.200 -0.028 0.000 2.271 99 E HA -0.341 4.009 4.350 0.000 0.000 0.209 99 E C 2.097 178.636 176.600 -0.101 0.000 1.046 99 E CA 2.156 58.531 56.400 -0.042 0.000 0.840 99 E CB -0.768 28.903 29.700 -0.049 0.000 0.738 99 E HN 0.545 nan 8.360 nan 0.000 0.470 100 L N 0.715 121.795 121.223 -0.238 0.000 2.010 100 L HA -0.185 4.155 4.340 0.000 0.000 0.219 100 L C 1.404 178.051 176.870 -0.371 0.000 1.077 100 L CA 1.900 56.496 54.840 -0.407 0.000 0.773 100 L CB -0.753 40.870 42.059 -0.726 0.000 0.892 100 L HN 0.216 nan 8.230 nan 0.000 0.436 101 F N 0.212 120.128 119.950 -0.056 0.000 2.798 101 F HA 0.136 4.663 4.527 0.000 0.000 0.324 101 F C 1.641 177.420 175.800 -0.036 0.000 1.210 101 F CA -0.161 57.811 58.000 -0.048 0.000 1.379 101 F CB -0.928 38.043 39.000 -0.049 0.000 1.368 101 F HN 0.124 nan 8.300 nan 0.000 0.565 102 A N 0.689 123.545 122.820 0.059 0.000 2.213 102 A HA -0.163 4.157 4.320 0.000 0.000 0.192 102 A C 2.057 179.671 177.584 0.050 0.000 1.296 102 A CA 1.496 53.556 52.037 0.040 0.000 0.703 102 A CB -0.614 18.387 19.000 0.002 0.000 0.941 102 A HN 0.342 nan 8.150 nan 0.000 0.517 103 D N -0.236 120.181 120.400 0.029 0.000 2.384 103 D HA 0.008 4.648 4.640 0.000 0.000 0.222 103 D C 0.258 176.583 176.300 0.042 0.000 0.976 103 D CA 0.294 54.310 54.000 0.027 0.000 0.915 103 D CB -0.413 40.395 40.800 0.013 0.000 0.896 103 D HN 0.058 nan 8.370 nan 0.000 0.523 104 V N 1.762 121.721 119.914 0.075 0.000 2.425 104 V HA -0.049 4.071 4.120 0.000 0.000 0.276 104 V C 1.287 177.430 176.094 0.081 0.000 1.017 104 V CA 0.682 63.047 62.300 0.109 0.000 1.062 104 V CB 0.568 32.532 31.823 0.234 0.000 0.997 104 V HN 0.003 nan 8.190 nan 0.000 0.476 105 K N 3.659 124.082 120.400 0.038 0.000 2.438 105 K HA 0.226 4.546 4.320 0.000 0.000 0.205 105 K C 0.586 177.177 176.600 -0.013 0.000 1.033 105 K CA -0.327 55.962 56.287 0.004 0.000 1.089 105 K CB 0.912 33.413 32.500 0.001 0.000 0.857 105 K HN 0.414 nan 8.250 nan 0.000 0.522 106 K N 0.596 120.995 120.400 -0.001 0.000 2.315 106 K HA 0.220 4.540 4.320 0.000 0.000 0.215 106 K C -0.122 176.454 176.600 -0.040 0.000 1.047 106 K CA 0.000 56.282 56.287 -0.009 0.000 1.020 106 K CB 0.215 32.724 32.500 0.015 0.000 1.211 106 K HN -0.160 nan 8.250 nan 0.000 0.462 107 V N 2.058 121.954 119.914 -0.030 0.000 3.379 107 V HA -0.183 3.937 4.120 0.000 0.000 0.484 107 V C -0.186 175.877 176.094 -0.051 0.000 0.682 107 V CA 0.469 62.722 62.300 -0.078 0.000 2.029 107 V CB -0.295 31.401 31.823 -0.211 0.000 2.475 107 V HN 0.568 nan 8.190 nan 0.000 0.502 108 D N 2.103 122.490 120.400 -0.021 0.000 2.269 108 D HA 0.215 4.855 4.640 0.000 0.000 0.220 108 D C 0.735 177.025 176.300 -0.017 0.000 0.962 108 D CA 1.629 55.626 54.000 -0.006 0.000 0.884 108 D CB 0.374 41.188 40.800 0.025 0.000 1.023 108 D HN 0.906 nan 8.370 nan 0.000 0.484 109 V N 1.494 121.398 119.914 -0.016 0.000 3.677 109 V HA -0.206 3.914 4.120 0.000 0.000 0.479 109 V C -0.121 175.972 176.094 -0.002 0.000 0.682 109 V CA 0.412 62.699 62.300 -0.021 0.000 1.977 109 V CB -1.560 30.232 31.823 -0.052 0.000 2.402 109 V HN 0.139 nan 8.190 nan 0.000 0.501 110 T N 4.192 118.757 114.554 0.018 0.000 2.934 110 T HA 0.820 5.170 4.350 0.000 0.000 0.283 110 T C 0.577 175.285 174.700 0.013 0.000 1.005 110 T CA 0.137 62.248 62.100 0.019 0.000 1.041 110 T CB 2.014 70.903 68.868 0.036 0.000 1.042 110 T HN 1.351 nan 8.240 nan 0.000 0.505 111 G N 0.299 109.105 108.800 0.009 0.000 2.727 111 G HA2 0.558 4.518 3.960 0.000 0.000 0.289 111 G HA3 0.558 4.518 3.960 0.000 0.000 0.289 111 G C 0.068 174.976 174.900 0.012 0.000 1.418 111 G CA -0.622 44.483 45.100 0.009 0.000 0.818 111 G HN 0.598 nan 8.290 nan 0.000 0.486 112 T N -0.360 114.203 114.554 0.015 0.000 4.593 112 T HA 0.550 4.900 4.350 0.000 0.000 0.208 112 T C 0.630 175.324 174.700 -0.010 0.000 0.748 112 T CA 1.040 63.145 62.100 0.009 0.000 2.311 112 T CB -0.142 68.737 68.868 0.019 0.000 1.788 112 T HN 1.060 nan 8.240 nan 0.000 0.291 113 S N -0.623 115.067 115.700 -0.016 0.000 2.627 113 S HA 0.340 4.810 4.470 0.000 0.000 0.268 113 S C -1.898 172.681 174.600 -0.034 0.000 1.130 113 S CA -1.030 57.151 58.200 -0.032 0.000 0.819 113 S CB 0.591 63.763 63.200 -0.047 0.000 1.100 113 S HN 0.630 nan 8.310 nan 0.000 0.465 114 K N 0.737 121.110 120.400 -0.045 0.000 2.380 114 K HA 0.400 4.720 4.320 0.000 0.000 0.267 114 K C 0.683 177.250 176.600 -0.055 0.000 0.990 114 K CA 0.149 56.409 56.287 -0.046 0.000 0.946 114 K CB -0.182 32.286 32.500 -0.054 0.000 0.937 114 K HN 0.624 nan 8.250 nan 0.000 0.491 115 G N 2.142 110.917 108.800 -0.042 0.000 4.178 115 G HA2 0.019 3.979 3.960 0.000 0.000 0.287 115 G HA3 0.019 3.979 3.960 0.000 0.000 0.287 115 G C 0.499 175.370 174.900 -0.049 0.000 1.293 115 G CA -0.604 44.472 45.100 -0.041 0.000 1.393 115 G HN 0.463 nan 8.290 nan 0.000 0.623 116 K N 1.024 121.363 120.400 -0.101 0.000 2.026 116 K HA 0.045 4.365 4.320 0.000 0.000 0.208 116 K C 1.713 178.186 176.600 -0.212 0.000 1.048 116 K CA 0.924 57.119 56.287 -0.153 0.000 0.929 116 K CB -0.675 31.665 32.500 -0.266 0.000 0.713 116 K HN 0.719 nan 8.250 nan 0.000 0.439 117 G N 0.589 109.231 108.800 -0.262 0.000 2.804 117 G HA2 -0.280 3.680 3.960 0.000 0.000 0.230 117 G HA3 -0.280 3.680 3.960 0.000 0.000 0.230 117 G C 0.589 175.210 174.900 -0.463 0.000 1.386 117 G CA 0.735 45.719 45.100 -0.193 0.000 0.875 117 G HN 0.407 nan 8.290 nan 0.000 0.557 118 F N -3.001 116.931 119.950 -0.030 0.000 2.585 118 F HA -0.078 4.449 4.527 0.000 0.000 0.662 118 F C 2.393 178.172 175.800 -0.035 0.000 0.487 118 F CA 3.810 61.794 58.000 -0.026 0.000 0.675 118 F CB -1.409 37.579 39.000 -0.020 0.000 1.591 118 F HN 2.831 nan 8.300 nan 0.000 0.259 119 A N 0.442 122.710 122.820 -0.921 0.000 2.141 119 A HA 0.308 4.628 4.320 0.000 0.000 0.295 119 A C 2.123 179.734 177.584 0.045 0.000 2.126 119 A CA 2.570 54.298 52.037 -0.515 0.000 1.043 119 A CB -2.389 16.457 19.000 -0.257 0.000 1.433 119 A HN 3.398 nan 8.150 nan 0.000 0.686 120 G N -1.949 106.966 108.800 0.192 0.000 2.901 120 G HA2 0.298 4.258 3.960 0.000 0.000 0.654 120 G HA3 0.298 4.258 3.960 0.000 0.000 0.654 120 G C 0.326 175.284 174.900 0.097 0.000 1.550 120 G CA 0.688 45.907 45.100 0.199 0.000 0.978 120 G HN 2.469 nan 8.290 nan 0.000 0.566 121 T N -0.552 114.062 114.554 0.100 0.000 2.689 121 T HA 0.556 4.906 4.350 0.000 0.000 0.308 121 T C 1.931 176.665 174.700 0.056 0.000 1.021 121 T CA 1.149 63.271 62.100 0.036 0.000 0.973 121 T CB 0.938 69.860 68.868 0.090 0.000 1.113 121 T HN 2.211 nan 8.240 nan 0.000 0.522 122 V N -0.811 119.139 119.914 0.060 0.000 0.635 122 V HA -0.389 3.731 4.120 0.000 0.000 0.092 122 V C 2.110 178.226 176.094 0.037 0.000 1.463 122 V CA 2.314 64.676 62.300 0.103 0.000 3.271 122 V CB -1.837 30.057 31.823 0.120 0.000 0.530 122 V HN 1.018 nan 8.190 nan 0.000 0.535 123 K N 0.159 120.578 120.400 0.032 0.000 2.063 123 K HA -0.191 4.129 4.320 0.000 0.000 0.208 123 K C 2.225 178.746 176.600 -0.132 0.000 1.048 123 K CA 2.188 58.468 56.287 -0.012 0.000 0.928 123 K CB -0.113 32.417 32.500 0.051 0.000 0.713 123 K HN 0.566 nan 8.250 nan 0.000 0.442 124 R N -0.771 119.603 120.500 -0.210 0.000 2.065 124 R HA -0.093 4.247 4.340 0.000 0.000 0.224 124 R C 1.313 177.325 176.300 -0.481 0.000 1.161 124 R CA 1.921 57.745 56.100 -0.460 0.000 0.923 124 R CB -0.277 29.677 30.300 -0.577 0.000 0.822 124 R HN 0.310 nan 8.270 nan 0.000 0.437 125 W N 0.576 121.704 121.300 -0.287 0.000 3.239 125 W HA 0.280 4.940 4.660 0.000 0.000 0.348 125 W C -0.445 175.952 176.519 -0.203 0.000 1.183 125 W CA -0.456 56.660 57.345 -0.382 0.000 1.819 125 W CB 0.205 29.136 29.460 -0.881 0.000 1.091 125 W HN 0.356 nan 8.180 nan 0.000 0.629 126 N N 0.435 119.202 118.700 0.111 0.000 2.708 126 N HA -0.220 4.520 4.740 0.000 0.000 0.255 126 N C -1.011 174.789 175.510 0.482 0.000 1.046 126 N CA 0.168 53.355 53.050 0.227 0.000 0.715 126 N CB -1.595 37.017 38.487 0.208 0.000 0.895 126 N HN 0.170 nan 8.380 nan 0.000 0.545 127 F N 1.384 121.414 119.950 0.134 0.000 2.334 127 F HA 0.276 4.803 4.527 0.000 0.000 0.367 127 F C 1.173 177.021 175.800 0.081 0.000 1.115 127 F CA -1.369 56.694 58.000 0.104 0.000 1.116 127 F CB 0.643 39.711 39.000 0.113 0.000 1.230 127 F HN -0.110 nan 8.300 nan 0.000 0.484 128 R N 1.994 122.620 120.500 0.210 0.000 2.505 128 R HA -0.048 4.292 4.340 0.000 0.000 0.274 128 R C 0.109 176.483 176.300 0.123 0.000 0.955 128 R CA 0.247 56.422 56.100 0.125 0.000 1.109 128 R CB -0.262 30.076 30.300 0.064 0.000 0.890 128 R HN 0.490 nan 8.270 nan 0.000 0.415 129 T N 3.985 118.607 114.554 0.113 0.000 2.934 129 T HA -0.023 4.327 4.350 0.000 0.000 0.306 129 T C 0.767 175.515 174.700 0.080 0.000 1.042 129 T CA -0.127 62.040 62.100 0.112 0.000 1.145 129 T CB 0.451 69.384 68.868 0.108 0.000 0.982 129 T HN 0.366 nan 8.240 nan 0.000 0.544 130 Q N 2.036 121.877 119.800 0.069 0.000 2.474 130 Q HA 0.073 4.413 4.340 0.000 0.000 0.256 130 Q C 0.302 176.320 176.000 0.030 0.000 1.048 130 Q CA -0.630 55.191 55.803 0.029 0.000 0.922 130 Q CB 0.313 29.048 28.738 -0.006 0.000 1.288 130 Q HN 0.689 nan 8.270 nan 0.000 0.484 131 D N 0.227 120.640 120.400 0.021 0.000 2.571 131 D HA -0.077 4.563 4.640 0.000 0.000 0.231 131 D C 0.188 176.493 176.300 0.009 0.000 1.133 131 D CA 0.482 54.500 54.000 0.029 0.000 0.862 131 D CB 0.660 41.494 40.800 0.058 0.000 1.179 131 D HN 0.602 nan 8.370 nan 0.000 0.474 132 A N 2.349 125.194 122.820 0.043 0.000 1.935 132 A HA 0.018 4.338 4.320 0.000 0.000 0.214 132 A C 1.490 179.112 177.584 0.063 0.000 1.178 132 A CA 1.262 53.380 52.037 0.136 0.000 0.640 132 A CB -0.032 19.055 19.000 0.144 0.000 0.825 132 A HN 0.635 nan 8.150 nan 0.000 0.447 133 T N -2.809 111.717 114.554 -0.048 0.000 2.769 133 T HA 0.472 4.822 4.350 0.000 0.000 0.258 133 T C -0.726 173.949 174.700 -0.041 0.000 1.008 133 T CA -0.126 61.921 62.100 -0.088 0.000 1.021 133 T CB 0.216 68.967 68.868 -0.194 0.000 1.788 133 T HN 0.423 nan 8.240 nan 0.000 0.577 134 H N -0.062 119.013 119.070 0.009 0.000 2.905 134 H HA -0.133 4.423 4.556 0.000 0.000 0.331 134 H C 1.001 176.323 175.328 -0.009 0.000 1.078 134 H CA 1.376 57.424 56.048 0.000 0.000 1.084 134 H CB -1.610 28.151 29.762 -0.002 0.000 1.617 134 H HN 1.267 nan 8.280 nan 0.000 0.383 135 G N 2.143 111.006 108.800 0.105 0.000 2.629 135 G HA2 -0.406 3.554 3.960 0.000 0.000 0.313 135 G HA3 -0.406 3.554 3.960 0.000 0.000 0.313 135 G C 0.225 175.136 174.900 0.019 0.000 1.217 135 G CA 1.444 46.572 45.100 0.048 0.000 0.994 135 G HN 1.484 nan 8.290 nan 0.000 0.549 136 N N -1.616 117.078 118.700 -0.009 0.000 3.886 136 N HA 0.005 4.745 4.740 0.000 0.000 0.294 136 N C -0.757 174.707 175.510 -0.077 0.000 2.109 136 N CA 1.127 54.135 53.050 -0.071 0.000 2.630 136 N CB -0.607 37.801 38.487 -0.133 0.000 0.502 136 N HN 1.107 nan 8.380 nan 0.000 0.624 137 S N 4.472 120.130 115.700 -0.071 0.000 2.601 137 S HA 0.435 4.905 4.470 0.000 0.000 0.312 137 S C -0.420 174.156 174.600 -0.039 0.000 1.107 137 S CA -0.632 57.547 58.200 -0.034 0.000 1.129 137 S CB 0.834 64.028 63.200 -0.010 0.000 0.982 137 S HN 0.626 nan 8.310 nan 0.000 0.469 138 L N 1.660 122.876 121.223 -0.012 0.000 3.632 138 L HA -0.159 4.181 4.340 0.000 0.000 0.510 138 L C -0.026 176.852 176.870 0.013 0.000 1.299 138 L CA 0.585 55.459 54.840 0.057 0.000 0.829 138 L CB -3.402 38.689 42.059 0.053 0.000 1.559 138 L HN 0.655 nan 8.230 nan 0.000 0.857 139 S N -1.317 114.306 115.700 -0.128 0.000 2.787 139 S HA 0.337 4.807 4.470 0.000 0.000 0.140 139 S C 0.891 175.378 174.600 -0.189 0.000 1.240 139 S CA -0.678 57.465 58.200 -0.094 0.000 1.163 139 S CB 0.300 63.455 63.200 -0.076 0.000 1.652 139 S HN 0.577 nan 8.310 nan 0.000 0.443 140 H N 1.554 120.646 119.070 0.035 0.000 2.393 140 H HA 0.226 4.782 4.556 0.000 0.000 0.307 140 H C 1.211 176.572 175.328 0.056 0.000 1.038 140 H CA 0.032 56.103 56.048 0.038 0.000 1.351 140 H CB 0.385 30.164 29.762 0.027 0.000 1.464 140 H HN 0.261 nan 8.280 nan 0.000 0.575 141 R N 1.948 122.584 120.500 0.228 0.000 2.427 141 R HA 0.184 4.524 4.340 0.000 0.000 0.262 141 R C 0.537 176.930 176.300 0.155 0.000 0.943 141 R CA -0.065 56.133 56.100 0.163 0.000 1.081 141 R CB 0.652 31.024 30.300 0.120 0.000 1.166 141 R HN 0.037 nan 8.270 nan 0.000 0.534 142 V N -1.478 118.522 119.914 0.143 0.000 2.953 142 V HA 0.291 4.411 4.120 0.000 0.000 0.304 142 V C -1.631 174.557 176.094 0.157 0.000 1.073 142 V CA -1.608 60.770 62.300 0.130 0.000 1.064 142 V CB 1.113 32.993 31.823 0.094 0.000 1.047 142 V HN -0.126 nan 8.190 nan 0.000 0.478 143 P HA 0.215 nan 4.420 nan 0.000 0.206 143 P C 0.658 178.021 177.300 0.105 0.000 1.209 143 P CA 1.575 64.799 63.100 0.208 0.000 0.923 143 P CB -0.478 31.341 31.700 0.198 0.000 0.761 144 G N -0.757 108.087 108.800 0.073 0.000 3.402 144 G HA2 0.093 4.053 3.960 0.000 0.000 0.686 144 G HA3 0.093 4.053 3.960 0.000 0.000 0.686 144 G C -0.226 174.684 174.900 0.017 0.000 0.983 144 G CA -0.322 44.799 45.100 0.035 0.000 0.821 144 G HN 0.432 nan 8.290 nan 0.000 0.500 145 S N -0.403 115.306 115.700 0.014 0.000 3.312 145 S HA -0.184 4.286 4.470 0.000 0.000 0.667 145 S C 1.230 175.841 174.600 0.018 0.000 0.777 145 S CA 1.324 59.528 58.200 0.008 0.000 1.365 145 S CB -0.950 62.245 63.200 -0.008 0.000 1.146 145 S HN 2.167 nan 8.310 nan 0.000 0.726 146 I N 1.976 122.562 120.570 0.028 0.000 4.154 146 I HA 0.607 4.777 4.170 0.000 0.000 0.334 146 I C 0.889 177.032 176.117 0.044 0.000 1.371 146 I CA 0.252 61.577 61.300 0.042 0.000 1.110 146 I CB 0.519 38.546 38.000 0.046 0.000 1.085 146 I HN 0.608 nan 8.210 nan 0.000 0.398 147 G N 1.259 110.078 108.800 0.032 0.000 2.896 147 G HA2 0.429 4.389 3.960 0.000 0.000 0.247 147 G HA3 0.429 4.389 3.960 0.000 0.000 0.247 147 G C -0.330 174.589 174.900 0.032 0.000 1.187 147 G CA 0.480 45.603 45.100 0.038 0.000 0.837 147 G HN 0.168 nan 8.290 nan 0.000 0.559 148 Q N -0.908 118.905 119.800 0.022 0.000 2.125 148 Q HA 0.302 4.642 4.340 0.000 0.000 0.164 148 Q C -0.110 175.891 176.000 0.002 0.000 0.559 148 Q CA 0.317 56.130 55.803 0.016 0.000 0.782 148 Q CB 0.701 29.456 28.738 0.028 0.000 1.078 148 Q HN 0.580 nan 8.270 nan 0.000 0.431 149 N N -0.635 118.063 118.700 -0.003 0.000 3.049 149 N HA 0.089 4.829 4.740 0.000 0.000 0.244 149 N C -0.201 175.299 175.510 -0.017 0.000 1.203 149 N CA 0.726 53.770 53.050 -0.010 0.000 0.945 149 N CB 1.359 39.843 38.487 -0.006 0.000 1.616 149 N HN 0.346 nan 8.380 nan 0.000 0.505 150 Q N 0.470 120.257 119.800 -0.022 0.000 2.103 150 Q HA -0.391 3.949 4.340 0.000 0.000 0.296 150 Q C 0.869 176.851 176.000 -0.031 0.000 2.494 150 Q CA 3.865 59.653 55.803 -0.024 0.000 0.607 150 Q CB -1.908 26.821 28.738 -0.015 0.000 0.921 150 Q HN 0.807 nan 8.270 nan 0.000 0.683 151 T N 1.501 116.043 114.554 -0.021 0.000 2.527 151 T HA -0.238 4.112 4.350 0.000 0.000 0.258 151 T C -0.876 173.797 174.700 -0.044 0.000 1.175 151 T CA 2.527 64.615 62.100 -0.019 0.000 1.168 151 T CB -1.355 67.513 68.868 0.000 0.000 0.860 151 T HN 0.566 nan 8.240 nan 0.000 0.429 152 P HA 0.015 nan 4.420 nan 0.000 0.212 152 P C 1.248 178.461 177.300 -0.145 0.000 1.178 152 P CA 1.845 64.850 63.100 -0.158 0.000 0.915 152 P CB -0.496 31.084 31.700 -0.200 0.000 0.788 153 G N -0.627 108.109 108.800 -0.108 0.000 2.155 153 G HA2 -0.266 3.694 3.960 0.000 0.000 0.257 153 G HA3 -0.266 3.694 3.960 0.000 0.000 0.257 153 G C -0.044 174.789 174.900 -0.112 0.000 0.983 153 G CA 0.765 45.812 45.100 -0.087 0.000 0.676 153 G HN 0.662 nan 8.290 nan 0.000 0.528 154 K N -1.964 118.336 120.400 -0.167 0.000 2.579 154 K HA 0.712 5.032 4.320 0.000 0.000 0.284 154 K C -0.704 175.762 176.600 -0.223 0.000 0.990 154 K CA -1.220 54.955 56.287 -0.187 0.000 0.880 154 K CB 1.671 34.037 32.500 -0.222 0.000 1.488 154 K HN 0.243 nan 8.250 nan 0.000 0.425 155 V N 1.761 121.587 119.914 -0.147 0.000 2.546 155 V HA 0.316 4.436 4.120 0.000 0.000 0.284 155 V C -0.216 175.810 176.094 -0.113 0.000 1.050 155 V CA -0.548 61.699 62.300 -0.090 0.000 0.981 155 V CB 0.113 31.928 31.823 -0.013 0.000 0.990 155 V HN 0.534 nan 8.190 nan 0.000 0.474 156 F N 3.093 123.034 119.950 -0.015 0.000 2.506 156 F HA 0.230 4.757 4.527 0.000 0.000 0.351 156 F C 1.173 176.963 175.800 -0.016 0.000 1.136 156 F CA -0.140 57.849 58.000 -0.017 0.000 1.298 156 F CB 0.449 39.435 39.000 -0.025 0.000 1.145 156 F HN 0.307 nan 8.300 nan 0.000 0.593 157 K N 1.773 122.302 120.400 0.215 0.000 2.472 157 K HA 0.193 4.513 4.320 0.000 0.000 0.280 157 K C 0.854 177.517 176.600 0.105 0.000 1.028 157 K CA 0.902 57.264 56.287 0.125 0.000 1.045 157 K CB -0.019 32.542 32.500 0.102 0.000 0.902 157 K HN 0.928 nan 8.250 nan 0.000 0.478 158 G N 2.383 111.219 108.800 0.059 0.000 2.144 158 G HA2 -0.195 3.765 3.960 0.000 0.000 0.218 158 G HA3 -0.195 3.765 3.960 0.000 0.000 0.218 158 G C 0.106 174.971 174.900 -0.058 0.000 0.988 158 G CA -0.365 44.741 45.100 0.011 0.000 0.659 158 G HN 0.436 nan 8.290 nan 0.000 0.522 159 K N 1.216 121.604 120.400 -0.021 0.000 2.412 159 K HA 0.199 4.519 4.320 0.000 0.000 0.281 159 K C 0.767 177.246 176.600 -0.202 0.000 1.027 159 K CA -0.011 56.232 56.287 -0.074 0.000 0.989 159 K CB 0.373 32.884 32.500 0.017 0.000 0.935 159 K HN 0.396 nan 8.250 nan 0.000 0.475 160 K N 4.420 124.540 120.400 -0.467 0.000 2.412 160 K HA 0.078 4.398 4.320 0.000 0.000 0.284 160 K C 0.374 176.788 176.600 -0.310 0.000 1.046 160 K CA 0.405 56.077 56.287 -1.025 0.000 0.999 160 K CB 0.151 31.634 32.500 -1.694 0.000 0.941 160 K HN 0.531 nan 8.250 nan 0.000 0.474 161 M N 0.439 120.064 119.600 0.042 0.000 4.626 161 M HA 0.337 4.817 4.480 0.000 0.000 0.540 161 M C -0.967 175.448 176.300 0.191 0.000 2.051 161 M CA -0.601 54.784 55.300 0.141 0.000 0.497 161 M CB 0.646 33.304 32.600 0.097 0.000 2.762 161 M HN 0.604 nan 8.290 nan 0.000 0.595 162 A N -0.083 122.873 122.820 0.227 0.000 2.447 162 A HA 0.322 4.642 4.320 0.000 0.000 0.686 162 A C 0.457 178.102 177.584 0.102 0.000 0.169 162 A CA 0.604 52.721 52.037 0.134 0.000 0.110 162 A CB -1.697 17.379 19.000 0.126 0.000 3.968 162 A HN 2.858 nan 8.150 nan 0.000 0.548 163 G N 0.257 109.082 108.800 0.042 0.000 2.944 163 G HA2 0.583 4.543 3.960 0.000 0.000 0.471 163 G HA3 0.583 4.543 3.960 0.000 0.000 0.471 163 G C -0.414 174.447 174.900 -0.065 0.000 1.388 163 G CA 0.604 45.714 45.100 0.018 0.000 1.087 163 G HN 2.590 nan 8.290 nan 0.000 0.596 164 Q N 0.282 120.033 119.800 -0.081 0.000 2.692 164 Q HA -0.108 4.232 4.340 0.000 0.000 0.138 164 Q C 0.749 176.627 176.000 -0.202 0.000 1.410 164 Q CA 2.036 57.755 55.803 -0.140 0.000 0.589 164 Q CB -0.438 28.255 28.738 -0.074 0.000 0.730 164 Q HN 1.395 nan 8.270 nan 0.000 0.319 165 M N 1.919 121.331 119.600 -0.313 0.000 2.679 165 M HA 0.839 5.319 4.480 0.000 0.000 0.287 165 M C 0.899 177.041 176.300 -0.263 0.000 1.202 165 M CA -0.057 55.051 55.300 -0.320 0.000 0.911 165 M CB 0.968 33.322 32.600 -0.411 0.000 1.556 165 M HN 0.721 nan 8.290 nan 0.000 0.511 166 G N 1.372 110.037 108.800 -0.225 0.000 2.914 166 G HA2 -0.310 3.650 3.960 0.000 0.000 0.254 166 G HA3 -0.310 3.650 3.960 0.000 0.000 0.254 166 G C -0.075 174.751 174.900 -0.124 0.000 1.449 166 G CA 0.290 45.292 45.100 -0.163 0.000 0.925 166 G HN 1.686 nan 8.290 nan 0.000 0.555 167 N N -1.231 117.416 118.700 -0.088 0.000 2.780 167 N HA -0.140 4.600 4.740 0.000 0.000 0.247 167 N C 0.691 176.168 175.510 -0.054 0.000 1.076 167 N CA 2.339 55.352 53.050 -0.061 0.000 0.688 167 N CB -0.870 37.581 38.487 -0.060 0.000 0.957 167 N HN 1.038 nan 8.380 nan 0.000 0.551 168 E N -0.487 119.680 120.200 -0.054 0.000 3.658 168 E HA 0.566 4.916 4.350 0.000 0.000 0.302 168 E C 1.185 177.768 176.600 -0.028 0.000 0.845 168 E CA -0.193 56.179 56.400 -0.047 0.000 1.239 168 E CB 0.599 30.261 29.700 -0.064 0.000 2.708 168 E HN 0.276 nan 8.360 nan 0.000 0.533 169 R N -0.591 119.892 120.500 -0.027 0.000 3.511 169 R HA 0.304 4.644 4.340 0.000 0.000 0.092 169 R C -1.054 175.237 176.300 -0.015 0.000 0.597 169 R CA 0.433 56.526 56.100 -0.012 0.000 0.434 169 R CB 0.274 30.570 30.300 -0.006 0.000 0.490 169 R HN 0.549 nan 8.270 nan 0.000 0.332 170 V N 1.155 121.061 119.914 -0.013 0.000 3.706 170 V HA -0.214 3.906 4.120 0.000 0.000 0.528 170 V C -0.137 175.953 176.094 -0.008 0.000 0.682 170 V CA 1.010 63.302 62.300 -0.013 0.000 2.086 170 V CB -2.009 29.800 31.823 -0.023 0.000 2.492 170 V HN 0.904 nan 8.190 nan 0.000 0.516 171 T N 1.237 115.789 114.554 -0.004 0.000 2.924 171 T HA 0.818 5.168 4.350 0.000 0.000 0.301 171 T C 0.502 175.196 174.700 -0.009 0.000 1.120 171 T CA 0.067 62.166 62.100 -0.001 0.000 0.940 171 T CB 1.667 70.538 68.868 0.006 0.000 1.591 171 T HN 1.953 nan 8.240 nan 0.000 0.578 172 V N 0.354 120.261 119.914 -0.011 0.000 3.399 172 V HA 0.251 4.371 4.120 0.000 0.000 0.357 172 V C 0.419 176.503 176.094 -0.015 0.000 1.480 172 V CA -0.692 61.598 62.300 -0.016 0.000 1.263 172 V CB -0.837 30.971 31.823 -0.024 0.000 1.103 172 V HN 0.891 nan 8.190 nan 0.000 0.533 173 Q N 0.662 120.457 119.800 -0.008 0.000 1.640 173 Q HA -0.364 3.976 4.340 0.000 0.000 0.401 173 Q C 1.810 177.803 176.000 -0.012 0.000 0.902 173 Q CA 1.685 57.485 55.803 -0.006 0.000 0.738 173 Q CB -1.541 27.194 28.738 -0.004 0.000 4.166 173 Q HN 0.475 nan 8.270 nan 0.000 0.686 174 S N 0.733 116.426 115.700 -0.011 0.000 2.393 174 S HA -0.222 4.248 4.470 0.000 0.000 0.234 174 S C 1.636 176.221 174.600 -0.025 0.000 1.064 174 S CA 1.517 59.709 58.200 -0.014 0.000 1.088 174 S CB -0.417 62.777 63.200 -0.011 0.000 0.939 174 S HN 0.339 nan 8.310 nan 0.000 0.448 175 L N 0.003 121.208 121.223 -0.030 0.000 6.449 175 L HA -0.329 4.011 4.340 0.000 0.000 0.053 175 L C 0.002 176.845 176.870 -0.045 0.000 1.704 175 L CA 1.680 56.495 54.840 -0.042 0.000 1.776 175 L CB -0.233 41.792 42.059 -0.056 0.000 2.612 175 L HN 0.448 nan 8.230 nan 0.000 1.004 176 D N -1.671 118.692 120.400 -0.061 0.000 2.575 176 D HA 0.347 4.987 4.640 0.000 0.000 0.214 176 D C -1.150 175.103 176.300 -0.078 0.000 1.100 176 D CA 0.290 54.255 54.000 -0.059 0.000 0.790 176 D CB 1.071 41.844 40.800 -0.045 0.000 2.767 176 D HN 0.510 nan 8.370 nan 0.000 0.474 177 V N 0.877 120.742 119.914 -0.081 0.000 2.713 177 V HA 0.794 4.914 4.120 0.000 0.000 0.307 177 V C 0.261 176.320 176.094 -0.059 0.000 1.052 177 V CA -0.334 61.910 62.300 -0.094 0.000 0.967 177 V CB 1.590 33.337 31.823 -0.127 0.000 1.019 177 V HN 0.392 nan 8.190 nan 0.000 0.459 178 V N 2.632 122.513 119.914 -0.056 0.000 2.950 178 V HA 0.396 4.516 4.120 0.000 0.000 0.231 178 V C 1.057 177.136 176.094 -0.024 0.000 1.205 178 V CA 0.423 62.701 62.300 -0.037 0.000 1.239 178 V CB 0.090 31.889 31.823 -0.039 0.000 1.050 178 V HN 0.915 nan 8.190 nan 0.000 0.498 179 R N -0.509 119.976 120.500 -0.026 0.000 2.854 179 R HA 0.778 5.118 4.340 0.000 0.000 0.271 179 R C -1.703 174.592 176.300 -0.010 0.000 0.996 179 R CA -0.491 55.602 56.100 -0.012 0.000 0.961 179 R CB 2.653 32.948 30.300 -0.009 0.000 1.182 179 R HN 0.118 nan 8.270 nan 0.000 0.479 180 V N 1.424 121.344 119.914 0.010 0.000 2.668 180 V HA 0.287 4.407 4.120 0.000 0.000 0.304 180 V C -1.308 174.802 176.094 0.027 0.000 1.071 180 V CA -0.848 61.469 62.300 0.029 0.000 0.894 180 V CB 2.199 34.063 31.823 0.069 0.000 1.008 180 V HN 0.738 nan 8.190 nan 0.000 0.425 181 D N 3.772 124.187 120.400 0.025 0.000 2.363 181 D HA 0.361 5.001 4.640 0.000 0.000 0.258 181 D C 0.805 177.116 176.300 0.018 0.000 1.259 181 D CA -0.234 53.777 54.000 0.018 0.000 0.921 181 D CB 1.923 42.730 40.800 0.010 0.000 1.201 181 D HN 0.655 nan 8.370 nan 0.000 0.524 182 A N 1.342 124.173 122.820 0.018 0.000 2.259 182 A HA -0.122 4.198 4.320 0.000 0.000 0.212 182 A C 1.585 179.174 177.584 0.008 0.000 1.178 182 A CA 1.065 53.109 52.037 0.013 0.000 0.734 182 A CB 0.035 19.040 19.000 0.007 0.000 0.774 182 A HN 0.225 nan 8.150 nan 0.000 0.481 183 E N 0.254 120.459 120.200 0.008 0.000 2.060 183 E HA -0.048 4.302 4.350 0.000 0.000 0.189 183 E C 1.350 177.953 176.600 0.005 0.000 0.974 183 E CA 1.351 57.755 56.400 0.006 0.000 0.808 183 E CB -0.037 29.667 29.700 0.006 0.000 0.768 183 E HN 0.791 nan 8.360 nan 0.000 0.453 184 R N 0.280 120.783 120.500 0.006 0.000 2.734 184 R HA 0.358 4.698 4.340 0.000 0.000 0.395 184 R C -0.649 175.654 176.300 0.004 0.000 1.096 184 R CA -0.594 55.509 56.100 0.004 0.000 1.071 184 R CB -0.360 29.942 30.300 0.004 0.000 1.348 184 R HN -0.178 nan 8.270 nan 0.000 0.600 185 N N 0.793 119.497 118.700 0.007 0.000 2.696 185 N HA -0.186 4.554 4.740 0.000 0.000 0.256 185 N C -1.429 174.085 175.510 0.006 0.000 1.031 185 N CA 0.848 53.902 53.050 0.007 0.000 0.730 185 N CB -0.636 37.853 38.487 0.003 0.000 0.894 185 N HN 0.372 nan 8.380 nan 0.000 0.544 186 L N 0.716 121.945 121.223 0.009 0.000 2.439 186 L HA 0.556 4.896 4.340 0.000 0.000 0.270 186 L C -0.716 176.154 176.870 0.001 0.000 0.972 186 L CA -0.708 54.132 54.840 0.000 0.000 0.836 186 L CB 1.810 43.867 42.059 -0.003 0.000 1.255 186 L HN 0.244 nan 8.230 nan 0.000 0.404 187 L N 4.797 126.007 121.223 -0.022 0.000 2.334 187 L HA 0.696 5.036 4.340 0.000 0.000 0.276 187 L C -1.440 175.385 176.870 -0.076 0.000 1.014 187 L CA -0.287 54.517 54.840 -0.060 0.000 0.815 187 L CB 1.591 43.570 42.059 -0.133 0.000 1.268 187 L HN 0.449 nan 8.230 nan 0.000 0.428 188 L N 5.559 126.734 121.223 -0.080 0.000 2.341 188 L HA 0.732 5.072 4.340 0.000 0.000 0.278 188 L C -1.055 175.757 176.870 -0.097 0.000 1.005 188 L CA -1.057 53.738 54.840 -0.075 0.000 0.818 188 L CB 2.025 44.053 42.059 -0.050 0.000 1.259 188 L HN 0.506 nan 8.230 nan 0.000 0.418 189 V N 0.448 120.306 119.914 -0.094 0.000 2.577 189 V HA 0.399 4.519 4.120 0.000 0.000 0.303 189 V C -0.346 175.702 176.094 -0.076 0.000 1.042 189 V CA -1.059 61.182 62.300 -0.099 0.000 0.872 189 V CB 1.516 33.267 31.823 -0.120 0.000 0.998 189 V HN 0.747 nan 8.190 nan 0.000 0.423 190 K N 3.620 123.979 120.400 -0.069 0.000 2.363 190 K HA 0.607 4.927 4.320 0.000 0.000 0.289 190 K C 0.364 176.930 176.600 -0.056 0.000 1.063 190 K CA 1.149 57.400 56.287 -0.061 0.000 0.967 190 K CB -0.027 32.440 32.500 -0.055 0.000 0.987 190 K HN 1.786 nan 8.250 nan 0.000 0.473 191 G N 2.002 110.769 108.800 -0.055 0.000 2.381 191 G HA2 0.184 4.144 3.960 0.000 0.000 0.672 191 G HA3 0.184 4.144 3.960 0.000 0.000 0.672 191 G C -1.329 173.543 174.900 -0.046 0.000 1.324 191 G CA -0.600 44.471 45.100 -0.048 0.000 0.975 191 G HN 0.764 nan 8.290 nan 0.000 0.593 192 A N -0.685 122.111 122.820 -0.040 0.000 2.328 192 A HA 0.900 5.220 4.320 0.000 0.000 0.284 192 A C 0.634 178.196 177.584 -0.036 0.000 1.160 192 A CA 0.289 52.304 52.037 -0.037 0.000 0.818 192 A CB 0.967 19.948 19.000 -0.033 0.000 1.087 192 A HN 2.401 nan 8.150 nan 0.000 0.504 193 V N 1.735 121.627 119.914 -0.036 0.000 2.864 193 V HA 0.779 4.899 4.120 0.000 0.000 0.314 193 V C -2.288 173.788 176.094 -0.030 0.000 1.073 193 V CA -1.938 60.342 62.300 -0.034 0.000 0.956 193 V CB 1.582 33.381 31.823 -0.040 0.000 1.023 193 V HN 0.802 nan 8.190 nan 0.000 0.435 194 P HA 0.222 nan 4.420 nan 0.000 0.314 194 P C 0.833 178.121 177.300 -0.020 0.000 1.376 194 P CA 1.408 64.493 63.100 -0.024 0.000 0.821 194 P CB -0.504 31.183 31.700 -0.022 0.000 1.691 195 G N -0.818 107.973 108.800 -0.016 0.000 2.598 195 G HA2 0.111 4.071 3.960 0.000 0.000 0.269 195 G HA3 0.111 4.071 3.960 0.000 0.000 0.269 195 G C -0.499 174.394 174.900 -0.011 0.000 1.289 195 G CA 0.167 45.262 45.100 -0.009 0.000 0.926 195 G HN 0.913 nan 8.290 nan 0.000 0.567 196 A N -1.701 121.115 122.820 -0.006 0.000 2.599 196 A HA 0.752 5.072 4.320 0.000 0.000 0.281 196 A C 0.430 178.013 177.584 -0.002 0.000 1.137 196 A CA 0.953 52.987 52.037 -0.006 0.000 0.767 196 A CB 0.430 19.427 19.000 -0.005 0.000 1.266 196 A HN 2.291 nan 8.150 nan 0.000 0.420 197 T N 1.736 116.287 114.554 -0.006 0.000 2.487 197 T HA 0.027 4.377 4.350 0.000 0.000 0.490 197 T C 1.478 176.179 174.700 0.001 0.000 0.794 197 T CA 2.390 64.487 62.100 -0.004 0.000 3.697 197 T CB -1.039 67.827 68.868 -0.004 0.000 0.878 197 T HN 2.322 nan 8.240 nan 0.000 0.259 198 G N 0.703 109.505 108.800 0.003 0.000 3.675 198 G HA2 0.004 3.964 3.960 0.000 0.000 0.206 198 G HA3 0.004 3.964 3.960 0.000 0.000 0.206 198 G C 0.385 175.296 174.900 0.018 0.000 1.086 198 G CA 0.161 45.267 45.100 0.011 0.000 0.894 198 G HN 1.295 nan 8.290 nan 0.000 0.412 199 S N 1.250 116.961 115.700 0.019 0.000 2.580 199 S HA 0.426 4.896 4.470 0.000 0.000 0.261 199 S C -0.326 174.291 174.600 0.029 0.000 1.366 199 S CA 0.238 58.458 58.200 0.033 0.000 0.996 199 S CB 0.993 64.210 63.200 0.029 0.000 0.902 199 S HN 0.283 nan 8.310 nan 0.000 0.566 200 D N 0.563 120.995 120.400 0.053 0.000 2.283 200 D HA 0.514 5.154 4.640 0.000 0.000 0.248 200 D C -0.356 175.943 176.300 -0.001 0.000 1.072 200 D CA -0.123 53.889 54.000 0.019 0.000 0.929 200 D CB 0.846 41.688 40.800 0.071 0.000 1.182 200 D HN 0.471 nan 8.370 nan 0.000 0.433 201 L N 1.441 122.633 121.223 -0.052 0.000 2.410 201 L HA 0.431 4.771 4.340 0.000 0.000 0.270 201 L C -0.658 176.184 176.870 -0.047 0.000 0.983 201 L CA -1.023 53.796 54.840 -0.035 0.000 0.822 201 L CB 1.756 43.794 42.059 -0.035 0.000 1.285 201 L HN 0.118 nan 8.230 nan 0.000 0.409 202 I N 3.479 124.052 120.570 0.004 0.000 2.307 202 I HA 0.248 4.418 4.170 0.000 0.000 0.287 202 I C 0.084 176.268 176.117 0.111 0.000 1.054 202 I CA -0.169 61.177 61.300 0.077 0.000 1.218 202 I CB 1.335 39.393 38.000 0.096 0.000 1.398 202 I HN 0.234 nan 8.210 nan 0.000 0.475 203 V N 7.044 127.022 119.914 0.107 0.000 2.481 203 V HA 0.621 4.741 4.120 0.000 0.000 0.286 203 V C -0.343 175.841 176.094 0.150 0.000 1.042 203 V CA -0.208 62.124 62.300 0.053 0.000 0.928 203 V CB 1.413 33.183 31.823 -0.089 0.000 0.986 203 V HN 0.726 nan 8.190 nan 0.000 0.462 204 K N 7.113 127.584 120.400 0.118 0.000 2.543 204 K HA 0.488 4.808 4.320 0.000 0.000 0.255 204 K C -3.073 173.610 176.600 0.137 0.000 0.934 204 K CA -2.008 54.381 56.287 0.171 0.000 0.810 204 K CB 2.659 35.260 32.500 0.168 0.000 1.315 204 K HN 0.409 nan 8.250 nan 0.000 0.433 205 P HA -0.096 nan 4.420 nan 0.000 0.259 205 P C -0.522 176.819 177.300 0.068 0.000 1.163 205 P CA 0.259 63.441 63.100 0.137 0.000 0.760 205 P CB 0.125 31.901 31.700 0.128 0.000 0.762 206 A N 4.168 127.012 122.820 0.039 0.000 2.565 206 A HA 0.053 4.373 4.320 0.000 0.000 0.237 206 A C 1.619 179.218 177.584 0.025 0.000 1.053 206 A CA -0.132 51.919 52.037 0.023 0.000 0.755 206 A CB -0.250 18.755 19.000 0.007 0.000 0.980 206 A HN 0.419 nan 8.150 nan 0.000 0.506 207 V N 3.077 123.004 119.914 0.023 0.000 2.323 207 V HA -0.144 3.976 4.120 0.000 0.000 0.244 207 V C 2.390 178.493 176.094 0.014 0.000 1.041 207 V CA 2.260 64.573 62.300 0.021 0.000 1.025 207 V CB -0.793 31.042 31.823 0.021 0.000 0.656 207 V HN 0.927 nan 8.190 nan 0.000 0.451 208 K N 0.277 120.683 120.400 0.011 0.000 1.963 208 K HA 0.330 4.650 4.320 0.000 0.000 0.216 208 K C 0.599 177.203 176.600 0.007 0.000 1.045 208 K CA 1.423 57.715 56.287 0.007 0.000 0.954 208 K CB -0.332 32.171 32.500 0.005 0.000 0.732 208 K HN 0.628 nan 8.250 nan 0.000 0.442 209 A N 0.000 122.823 122.820 0.005 0.000 2.254 209 A HA 0.000 4.320 4.320 0.000 0.000 0.244 209 A CA 0.000 52.040 52.037 0.004 0.000 0.836 209 A CB 0.000 19.003 19.000 0.004 0.000 0.831 209 A HN 0.000 nan 8.150 nan 0.000 0.486