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 3e1d_1_Y 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 0.000 176.235 176.300 -0.109 0.000 1.140 1 M CA 0.000 55.243 55.300 -0.094 0.000 0.988 1 M CB 0.000 32.550 32.600 -0.082 0.000 1.302 2 I N -0.320 120.171 120.570 -0.132 0.000 4.420 2 I HA 0.501 4.672 4.170 0.001 0.000 0.292 2 I C 1.023 177.078 176.117 -0.102 0.000 1.153 2 I CA 0.036 61.259 61.300 -0.129 0.000 1.315 2 I CB 0.938 38.821 38.000 -0.196 0.000 1.616 2 I HN 0.282 nan 8.210 nan 0.000 0.450 3 G N 2.015 110.751 108.800 -0.108 0.000 2.432 3 G HA2 0.686 4.646 3.960 0.001 0.000 0.331 3 G HA3 0.686 4.646 3.960 0.001 0.000 0.331 3 G C -0.323 174.544 174.900 -0.056 0.000 1.170 3 G CA -0.247 44.806 45.100 -0.078 0.000 0.943 3 G HN 0.370 nan 8.290 nan 0.000 0.483 4 L N -0.501 120.699 121.223 -0.039 0.000 3.722 4 L HA 0.283 4.624 4.340 0.001 0.000 0.413 4 L C -0.721 176.138 176.870 -0.020 0.000 1.174 4 L CA -0.497 54.327 54.840 -0.026 0.000 1.298 4 L CB -0.765 41.278 42.059 -0.028 0.000 1.316 4 L HN 0.553 nan 8.230 nan 0.000 0.550 5 V N -0.399 119.504 119.914 -0.018 0.000 3.443 5 V HA 0.592 4.713 4.120 0.001 0.000 0.277 5 V C 1.639 177.728 176.094 -0.008 0.000 1.648 5 V CA 1.243 63.535 62.300 -0.013 0.000 1.058 5 V CB 0.803 32.617 31.823 -0.015 0.000 0.877 5 V HN 0.962 nan 8.190 nan 0.000 0.417 6 G N 2.521 111.317 108.800 -0.007 0.000 2.651 6 G HA2 -0.334 3.626 3.960 0.001 0.000 0.315 6 G HA3 -0.334 3.626 3.960 0.001 0.000 0.315 6 G C 0.148 175.049 174.900 0.002 0.000 1.258 6 G CA 1.047 46.147 45.100 -0.002 0.000 1.002 6 G HN 1.085 nan 8.290 nan 0.000 0.551 7 K N -0.358 120.044 120.400 0.004 0.000 2.533 7 K HA 0.769 5.089 4.320 0.001 0.000 0.272 7 K C -1.092 175.511 176.600 0.005 0.000 0.985 7 K CA -0.999 55.291 56.287 0.006 0.000 0.876 7 K CB 2.475 34.981 32.500 0.009 0.000 1.452 7 K HN 0.737 nan 8.250 nan 0.000 0.439 8 K N 1.456 121.859 120.400 0.005 0.000 2.427 8 K HA 0.423 4.743 4.320 0.001 0.000 0.252 8 K C -0.930 175.674 176.600 0.006 0.000 0.931 8 K CA -0.778 55.512 56.287 0.005 0.000 0.793 8 K CB 2.102 34.605 32.500 0.004 0.000 1.211 8 K HN 0.627 nan 8.250 nan 0.000 0.426 9 V N -0.614 119.305 119.914 0.007 0.000 3.158 9 V HA 0.924 5.045 4.120 0.001 0.000 0.315 9 V C 0.269 176.367 176.094 0.007 0.000 1.148 9 V CA 0.133 62.438 62.300 0.008 0.000 1.042 9 V CB 1.582 33.411 31.823 0.010 0.000 1.101 9 V HN 0.937 nan 8.190 nan 0.000 0.448 10 G N 0.620 109.425 108.800 0.009 0.000 4.476 10 G HA2 0.236 4.197 3.960 0.001 0.000 0.169 10 G HA3 0.236 4.197 3.960 0.001 0.000 0.169 10 G C -0.220 174.685 174.900 0.009 0.000 0.802 10 G CA 0.377 45.481 45.100 0.008 0.000 0.782 10 G HN 1.201 nan 8.290 nan 0.000 0.461 11 M N -0.637 118.970 119.600 0.011 0.000 2.667 11 M HA 0.849 5.329 4.480 0.001 0.000 0.286 11 M C -1.335 174.974 176.300 0.016 0.000 1.270 11 M CA -0.736 54.572 55.300 0.012 0.000 0.826 11 M CB 2.076 34.682 32.600 0.011 0.000 1.743 11 M HN -0.070 nan 8.290 nan 0.000 0.460 12 T N -0.616 113.949 114.554 0.018 0.000 2.924 12 T HA 0.505 4.855 4.350 0.001 0.000 0.291 12 T C 0.015 174.730 174.700 0.025 0.000 1.045 12 T CA -0.574 61.540 62.100 0.023 0.000 1.015 12 T CB 2.108 70.992 68.868 0.027 0.000 1.103 12 T HN 0.852 nan 8.240 nan 0.000 0.496 13 R N 1.831 122.349 120.500 0.030 0.000 2.397 13 R HA 0.279 4.620 4.340 0.001 0.000 0.241 13 R C 0.355 176.678 176.300 0.039 0.000 0.914 13 R CA -0.210 55.907 56.100 0.028 0.000 1.071 13 R CB -0.177 30.136 30.300 0.022 0.000 1.116 13 R HN 0.723 nan 8.270 nan 0.000 0.524 14 I N -0.943 119.664 120.570 0.061 0.000 9.313 14 I HA -0.365 3.805 4.170 0.001 0.000 0.127 14 I C -0.827 175.378 176.117 0.147 0.000 1.859 14 I CA 0.924 62.280 61.300 0.093 0.000 2.056 14 I CB -0.215 37.827 38.000 0.070 0.000 3.975 14 I HN 0.057 nan 8.210 nan 0.000 0.175 15 F N 0.992 120.944 119.950 0.003 0.000 2.546 15 F HA 0.474 5.002 4.527 0.001 0.000 0.320 15 F C 1.278 177.079 175.800 0.002 0.000 1.076 15 F CA -0.001 58.001 58.000 0.002 0.000 0.928 15 F CB 1.768 40.769 39.000 0.002 0.000 1.189 15 F HN 0.492 nan 8.300 nan 0.000 0.465 16 T N 1.958 116.120 114.554 -0.653 0.000 3.890 16 T HA -0.021 4.330 4.350 0.001 0.000 0.263 16 T C 0.434 175.078 174.700 -0.093 0.000 1.166 16 T CA 1.280 63.131 62.100 -0.415 0.000 0.978 16 T CB -0.627 67.929 68.868 -0.519 0.000 1.040 16 T HN 0.783 nan 8.240 nan 0.000 0.595 17 E N -0.402 119.899 120.200 0.168 0.000 2.932 17 E HA 0.119 4.470 4.350 0.001 0.000 0.275 17 E C -0.481 176.219 176.600 0.168 0.000 1.151 17 E CA -0.115 56.417 56.400 0.220 0.000 1.978 17 E CB 0.569 30.482 29.700 0.355 0.000 2.499 17 E HN 0.242 nan 8.360 nan 0.000 1.028 18 D N -1.805 118.721 120.400 0.210 0.000 2.664 18 D HA 0.335 4.975 4.640 0.001 0.000 0.292 18 D C -0.113 176.251 176.300 0.107 0.000 1.214 18 D CA -0.167 53.899 54.000 0.111 0.000 0.932 18 D CB 1.524 42.359 40.800 0.058 0.000 1.420 18 D HN 0.223 nan 8.370 nan 0.000 0.471 19 G N 0.251 109.084 108.800 0.055 0.000 3.279 19 G HA2 0.100 4.060 3.960 0.001 0.000 0.230 19 G HA3 0.100 4.060 3.960 0.001 0.000 0.230 19 G C 1.415 176.326 174.900 0.018 0.000 1.230 19 G CA 0.555 45.682 45.100 0.045 0.000 0.891 19 G HN 0.315 nan 8.290 nan 0.000 0.518 20 V N -2.306 117.596 119.914 -0.020 0.000 2.982 20 V HA 0.103 4.224 4.120 0.001 0.000 0.265 20 V C 0.981 177.019 176.094 -0.093 0.000 1.122 20 V CA 1.283 63.517 62.300 -0.110 0.000 1.143 20 V CB -0.165 31.489 31.823 -0.282 0.000 0.726 20 V HN 0.247 nan 8.190 nan 0.000 0.507 21 S N 0.925 116.623 115.700 -0.003 0.000 2.775 21 S HA 0.671 5.141 4.470 0.001 0.000 0.277 21 S C -0.645 173.994 174.600 0.065 0.000 1.156 21 S CA -0.790 57.435 58.200 0.041 0.000 1.081 21 S CB 0.945 64.212 63.200 0.112 0.000 1.054 21 S HN 0.620 nan 8.310 nan 0.000 0.482 22 I N 3.538 124.133 120.570 0.041 0.000 2.697 22 I HA 0.581 4.752 4.170 0.001 0.000 0.279 22 I C -2.624 173.514 176.117 0.035 0.000 1.171 22 I CA -2.031 59.291 61.300 0.037 0.000 1.135 22 I CB 1.074 39.089 38.000 0.026 0.000 1.445 22 I HN 0.271 nan 8.210 nan 0.000 0.541 23 P HA 0.388 nan 4.420 nan 0.000 0.280 23 P C -0.600 176.719 177.300 0.032 0.000 1.272 23 P CA -0.494 62.629 63.100 0.038 0.000 0.819 23 P CB 2.553 34.279 31.700 0.044 0.000 1.122 24 V N 0.406 120.340 119.914 0.032 0.000 2.525 24 V HA 0.186 4.306 4.120 0.001 0.000 0.299 24 V C 0.176 176.286 176.094 0.028 0.000 1.034 24 V CA -0.415 61.901 62.300 0.027 0.000 0.863 24 V CB 1.566 33.404 31.823 0.026 0.000 0.999 24 V HN 0.486 nan 8.190 nan 0.000 0.423 25 T N 5.203 119.771 114.554 0.023 0.000 2.775 25 T HA 0.269 4.620 4.350 0.001 0.000 0.281 25 T C 0.102 174.814 174.700 0.019 0.000 0.908 25 T CA 0.027 62.140 62.100 0.022 0.000 1.123 25 T CB 0.191 69.070 68.868 0.017 0.000 0.879 25 T HN 0.665 nan 8.240 nan 0.000 0.547 26 V N 2.474 122.401 119.914 0.022 0.000 2.617 26 V HA 0.650 4.770 4.120 0.001 0.000 0.298 26 V C -0.034 176.069 176.094 0.015 0.000 1.048 26 V CA -0.900 61.409 62.300 0.016 0.000 0.964 26 V CB 1.124 32.957 31.823 0.017 0.000 1.004 26 V HN 0.738 nan 8.190 nan 0.000 0.466 27 I N 2.695 123.269 120.570 0.008 0.000 2.862 27 I HA 0.371 4.541 4.170 0.001 0.000 0.285 27 I C -0.158 175.958 176.117 -0.002 0.000 1.339 27 I CA -0.226 61.077 61.300 0.005 0.000 1.002 27 I CB 0.941 38.944 38.000 0.005 0.000 1.618 27 I HN 0.589 nan 8.210 nan 0.000 0.593 28 E N 4.236 124.434 120.200 -0.004 0.000 1.856 28 E HA 0.081 4.431 4.350 0.001 0.000 0.263 28 E C 0.499 177.088 176.600 -0.018 0.000 1.137 28 E CA -0.222 56.169 56.400 -0.016 0.000 1.007 28 E CB 1.033 30.717 29.700 -0.028 0.000 1.117 28 E HN 0.446 nan 8.360 nan 0.000 0.438 29 V N 0.667 120.570 119.914 -0.017 0.000 2.248 29 V HA -0.055 4.065 4.120 0.001 0.000 0.230 29 V C 0.260 176.339 176.094 -0.026 0.000 1.383 29 V CA -0.254 62.035 62.300 -0.018 0.000 1.442 29 V CB -1.562 30.251 31.823 -0.016 0.000 1.472 29 V HN 0.605 nan 8.190 nan 0.000 0.490 30 E N 1.485 121.668 120.200 -0.029 0.000 2.446 30 E HA -0.225 4.125 4.350 0.001 0.000 0.162 30 E C 0.774 177.351 176.600 -0.038 0.000 1.797 30 E CA 0.375 56.755 56.400 -0.033 0.000 0.619 30 E CB -0.796 28.891 29.700 -0.023 0.000 1.050 30 E HN 1.303 nan 8.360 nan 0.000 0.321 31 A N 3.640 126.431 122.820 -0.048 0.000 2.550 31 A HA -0.086 4.234 4.320 0.001 0.000 0.263 31 A C 0.519 178.074 177.584 -0.049 0.000 1.065 31 A CA 0.593 52.599 52.037 -0.052 0.000 0.786 31 A CB -0.116 18.846 19.000 -0.064 0.000 0.985 31 A HN 0.555 nan 8.150 nan 0.000 0.518 32 N N 2.099 120.772 118.700 -0.045 0.000 2.819 32 N HA 0.048 4.788 4.740 0.001 0.000 0.284 32 N C 0.522 176.001 175.510 -0.051 0.000 1.196 32 N CA -0.115 52.910 53.050 -0.042 0.000 1.114 32 N CB -0.125 38.343 38.487 -0.032 0.000 1.437 32 N HN 0.557 nan 8.380 nan 0.000 0.518 33 R N 1.915 122.381 120.500 -0.056 0.000 5.010 33 R HA -0.054 4.286 4.340 0.001 0.000 0.175 33 R C 1.323 177.589 176.300 -0.058 0.000 2.216 33 R CA -0.117 55.944 56.100 -0.064 0.000 1.778 33 R CB -0.453 29.809 30.300 -0.062 0.000 1.310 33 R HN 0.374 nan 8.270 nan 0.000 0.814 34 V N 0.267 120.147 119.914 -0.057 0.000 2.495 34 V HA -0.257 3.863 4.120 0.001 0.000 0.260 34 V C 0.462 176.529 176.094 -0.045 0.000 1.097 34 V CA 1.940 64.209 62.300 -0.051 0.000 1.105 34 V CB -0.054 31.740 31.823 -0.048 0.000 0.678 34 V HN 0.576 nan 8.190 nan 0.000 0.469 35 T N -0.440 114.086 114.554 -0.047 0.000 3.041 35 T HA 0.562 4.913 4.350 0.001 0.000 0.321 35 T C -1.080 173.605 174.700 -0.025 0.000 1.184 35 T CA -0.574 61.508 62.100 -0.030 0.000 1.050 35 T CB 1.986 70.827 68.868 -0.044 0.000 1.159 35 T HN 0.510 nan 8.240 nan 0.000 0.469 36 Q N 0.935 120.743 119.800 0.012 0.000 2.359 36 Q HA 0.854 5.194 4.340 0.001 0.000 0.275 36 Q C -0.647 175.377 176.000 0.040 0.000 1.082 36 Q CA -0.970 54.855 55.803 0.036 0.000 0.849 36 Q CB 1.433 30.215 28.738 0.074 0.000 1.377 36 Q HN 0.644 nan 8.270 nan 0.000 0.452 37 V N -1.652 118.293 119.914 0.052 0.000 3.019 37 V HA 0.640 4.761 4.120 0.001 0.000 0.317 37 V C -0.719 175.387 176.094 0.019 0.000 1.094 37 V CA -1.267 61.048 62.300 0.025 0.000 1.000 37 V CB 1.487 33.315 31.823 0.008 0.000 1.060 37 V HN 0.917 nan 8.190 nan 0.000 0.443 38 K N 0.519 120.924 120.400 0.007 0.000 2.366 38 K HA 0.056 4.376 4.320 0.001 0.000 0.279 38 K C 0.690 177.277 176.600 -0.020 0.000 1.098 38 K CA 0.791 57.074 56.287 -0.006 0.000 1.087 38 K CB -0.315 32.184 32.500 -0.001 0.000 0.901 38 K HN 0.910 nan 8.250 nan 0.000 0.463 39 D N 2.210 122.581 120.400 -0.048 0.000 2.346 39 D HA -0.280 4.360 4.640 0.001 0.000 0.202 39 D C 0.246 176.499 176.300 -0.078 0.000 1.007 39 D CA 1.102 55.042 54.000 -0.099 0.000 0.923 39 D CB -0.020 40.715 40.800 -0.107 0.000 0.891 39 D HN 0.462 nan 8.370 nan 0.000 0.460 40 L N -1.426 119.774 121.223 -0.039 0.000 2.357 40 L HA 0.512 4.853 4.340 0.001 0.000 0.273 40 L C 1.312 178.182 176.870 -0.001 0.000 1.080 40 L CA 0.258 55.084 54.840 -0.022 0.000 0.803 40 L CB 1.081 43.132 42.059 -0.014 0.000 1.174 40 L HN 0.200 nan 8.230 nan 0.000 0.443 41 A N 2.274 125.097 122.820 0.004 0.000 4.555 41 A HA -0.378 3.943 4.320 0.001 0.000 0.259 41 A C 0.707 178.321 177.584 0.051 0.000 0.748 41 A CA 2.007 54.057 52.037 0.021 0.000 1.049 41 A CB -2.647 16.366 19.000 0.021 0.000 1.015 41 A HN 1.050 nan 8.150 nan 0.000 0.674 42 N N 0.200 118.943 118.700 0.072 0.000 2.285 42 N HA 0.360 5.100 4.740 0.001 0.000 0.262 42 N C 0.313 175.889 175.510 0.110 0.000 1.299 42 N CA 0.365 53.492 53.050 0.127 0.000 0.930 42 N CB -0.102 38.468 38.487 0.138 0.000 1.157 42 N HN 0.547 nan 8.380 nan 0.000 0.532 43 D N -4.250 116.266 120.400 0.195 0.000 2.348 43 D HA 0.120 4.760 4.640 0.001 0.000 0.216 43 D C 1.085 177.418 176.300 0.055 0.000 0.970 43 D CA 0.618 54.713 54.000 0.159 0.000 0.889 43 D CB -0.194 40.807 40.800 0.335 0.000 0.912 43 D HN 0.839 nan 8.370 nan 0.000 0.524 44 G N -0.920 107.874 108.800 -0.009 0.000 2.201 44 G HA2 -0.302 3.658 3.960 0.001 0.000 0.212 44 G HA3 -0.302 3.658 3.960 0.001 0.000 0.212 44 G C 0.508 175.200 174.900 -0.347 0.000 0.994 44 G CA 0.290 45.249 45.100 -0.235 0.000 0.644 44 G HN 0.449 nan 8.290 nan 0.000 0.508 45 Y N -2.206 118.121 120.300 0.044 0.000 2.449 45 Y HA 0.369 4.920 4.550 0.001 0.000 0.283 45 Y C 2.002 177.893 175.900 -0.015 0.000 1.079 45 Y CA 0.016 58.125 58.100 0.015 0.000 1.099 45 Y CB 0.099 38.568 38.460 0.015 0.000 1.354 45 Y HN 0.092 nan 8.280 nan 0.000 0.569 46 R N 1.072 121.664 120.500 0.154 0.000 3.176 46 R HA -0.352 3.988 4.340 0.001 0.000 0.242 46 R C 1.016 177.286 176.300 -0.050 0.000 0.813 46 R CA 1.941 58.030 56.100 -0.018 0.000 1.271 46 R CB -1.875 28.318 30.300 -0.177 0.000 0.686 46 R HN 0.899 nan 8.270 nan 0.000 0.571 47 A N 0.117 122.891 122.820 -0.077 0.000 6.848 47 A HA -0.155 4.165 4.320 0.001 0.000 0.247 47 A C -0.104 177.377 177.584 -0.171 0.000 2.199 47 A CA 0.950 52.923 52.037 -0.107 0.000 0.681 47 A CB -0.845 18.105 19.000 -0.082 0.000 1.069 47 A HN 0.537 nan 8.150 nan 0.000 0.381 48 I N 0.050 120.532 120.570 -0.146 0.000 2.571 48 I HA 0.311 4.482 4.170 0.001 0.000 0.289 48 I C -0.481 175.561 176.117 -0.126 0.000 1.115 48 I CA -0.287 60.911 61.300 -0.170 0.000 1.045 48 I CB 1.821 39.731 38.000 -0.150 0.000 1.238 48 I HN 0.661 nan 8.210 nan 0.000 0.424 49 Q N 5.299 125.021 119.800 -0.129 0.000 2.834 49 Q HA 0.432 4.772 4.340 0.001 0.000 0.271 49 Q C -0.668 175.290 176.000 -0.070 0.000 1.196 49 Q CA -0.216 55.535 55.803 -0.087 0.000 1.063 49 Q CB 1.703 30.398 28.738 -0.072 0.000 1.265 49 Q HN 0.376 nan 8.270 nan 0.000 0.526 50 V N 0.211 120.086 119.914 -0.066 0.000 2.769 50 V HA 0.718 4.839 4.120 0.001 0.000 0.312 50 V C 0.222 176.289 176.094 -0.045 0.000 1.061 50 V CA -0.498 61.772 62.300 -0.051 0.000 0.931 50 V CB 2.180 33.973 31.823 -0.051 0.000 1.010 50 V HN 0.466 nan 8.190 nan 0.000 0.433 51 T N 0.810 115.340 114.554 -0.040 0.000 2.647 51 T HA 0.346 4.697 4.350 0.001 0.000 0.295 51 T C -0.259 174.417 174.700 -0.041 0.000 1.126 51 T CA -0.151 61.927 62.100 -0.037 0.000 1.040 51 T CB 1.890 70.738 68.868 -0.034 0.000 1.472 51 T HN 0.835 nan 8.240 nan 0.000 0.500 52 T N 0.220 114.752 114.554 -0.035 0.000 2.891 52 T HA 0.410 4.761 4.350 0.001 0.000 0.296 52 T C 0.984 175.661 174.700 -0.039 0.000 1.025 52 T CA 1.707 63.785 62.100 -0.038 0.000 1.149 52 T CB -0.568 68.285 68.868 -0.025 0.000 1.007 52 T HN 1.149 nan 8.240 nan 0.000 0.528 53 G N 2.647 111.418 108.800 -0.048 0.000 4.254 53 G HA2 0.355 4.316 3.960 0.001 0.000 0.221 53 G HA3 0.355 4.316 3.960 0.001 0.000 0.221 53 G C 0.024 174.890 174.900 -0.056 0.000 0.838 53 G CA 0.030 45.105 45.100 -0.042 0.000 1.093 53 G HN 1.060 nan 8.290 nan 0.000 0.761 54 A N 0.411 123.181 122.820 -0.083 0.000 2.440 54 A HA 0.702 5.023 4.320 0.001 0.000 0.251 54 A C 1.037 178.587 177.584 -0.056 0.000 1.089 54 A CA 0.615 52.593 52.037 -0.097 0.000 0.779 54 A CB 0.532 19.425 19.000 -0.177 0.000 1.022 54 A HN 0.302 nan 8.150 nan 0.000 0.492 55 K N 0.478 120.853 120.400 -0.043 0.000 2.436 55 K HA 0.120 4.440 4.320 0.001 0.000 0.198 55 K C 0.652 177.244 176.600 -0.013 0.000 1.174 55 K CA 0.395 56.669 56.287 -0.022 0.000 0.951 55 K CB 0.256 32.745 32.500 -0.019 0.000 1.040 55 K HN 0.812 nan 8.250 nan 0.000 0.536 56 K N -0.614 119.779 120.400 -0.012 0.000 9.127 56 K HA -0.366 3.954 4.320 0.001 0.000 0.501 56 K C 1.793 178.398 176.600 0.007 0.000 0.371 56 K CA 1.826 58.114 56.287 0.002 0.000 1.951 56 K CB -1.700 30.805 32.500 0.008 0.000 0.721 56 K HN 0.230 nan 8.250 nan 0.000 1.023 57 A N 1.286 124.109 122.820 0.006 0.000 1.842 57 A HA -0.141 4.179 4.320 0.001 0.000 0.217 57 A C 0.916 178.503 177.584 0.006 0.000 1.206 57 A CA 2.181 54.222 52.037 0.006 0.000 0.630 57 A CB -0.320 18.682 19.000 0.004 0.000 0.839 57 A HN 0.600 nan 8.150 nan 0.000 0.447 58 N N -4.564 114.139 118.700 0.004 0.000 2.825 58 N HA 0.427 5.167 4.740 0.001 0.000 0.253 58 N C -0.304 175.208 175.510 0.002 0.000 1.426 58 N CA -0.193 52.859 53.050 0.003 0.000 0.851 58 N CB 1.239 39.728 38.487 0.003 0.000 1.470 58 N HN 0.434 nan 8.380 nan 0.000 0.517 59 R N -1.521 118.980 120.500 0.003 0.000 4.000 59 R HA -0.219 4.121 4.340 0.001 0.000 0.348 59 R C -0.316 175.986 176.300 0.003 0.000 1.204 59 R CA 1.920 58.022 56.100 0.003 0.000 0.987 59 R CB -2.864 27.437 30.300 0.002 0.000 1.446 59 R HN 0.318 nan 8.270 nan 0.000 0.555 60 V N -4.667 115.249 119.914 0.002 0.000 3.432 60 V HA 0.256 4.377 4.120 0.001 0.000 0.290 60 V C 1.698 177.795 176.094 0.004 0.000 1.591 60 V CA 0.329 62.630 62.300 0.001 0.000 1.069 60 V CB 0.312 32.133 31.823 -0.004 0.000 0.892 60 V HN 0.401 nan 8.190 nan 0.000 0.436 61 T N -0.037 114.521 114.554 0.007 0.000 2.708 61 T HA -0.196 4.154 4.350 0.001 0.000 0.266 61 T C 1.936 176.645 174.700 0.015 0.000 1.037 61 T CA 1.939 64.046 62.100 0.011 0.000 1.146 61 T CB -0.552 68.323 68.868 0.012 0.000 0.865 61 T HN 0.648 nan 8.240 nan 0.000 0.435 62 K N 2.364 122.773 120.400 0.015 0.000 2.097 62 K HA -0.053 4.268 4.320 0.001 0.000 0.206 62 K C -0.447 176.166 176.600 0.022 0.000 1.049 62 K CA 1.316 57.614 56.287 0.019 0.000 0.933 62 K CB -1.799 30.711 32.500 0.017 0.000 0.717 62 K HN 0.390 nan 8.250 nan 0.000 0.442 63 P HA -0.038 nan 4.420 nan 0.000 0.221 63 P C 0.235 177.544 177.300 0.016 0.000 1.155 63 P CA 0.861 63.973 63.100 0.020 0.000 0.812 63 P CB 0.018 31.727 31.700 0.015 0.000 0.801 64 E N 0.020 120.224 120.200 0.007 0.000 2.110 64 E HA 0.370 4.720 4.350 0.001 0.000 0.300 64 E C 0.216 176.825 176.600 0.015 0.000 1.278 64 E CA -0.285 56.111 56.400 -0.007 0.000 1.365 64 E CB -0.398 29.288 29.700 -0.024 0.000 1.283 64 E HN 0.089 nan 8.360 nan 0.000 0.490 65 A N 1.426 124.271 122.820 0.040 0.000 2.664 65 A HA 0.227 4.547 4.320 0.001 0.000 0.222 65 A C 1.412 179.061 177.584 0.108 0.000 1.320 65 A CA 0.188 52.268 52.037 0.072 0.000 1.029 65 A CB 0.589 19.620 19.000 0.052 0.000 1.318 65 A HN 0.411 nan 8.150 nan 0.000 0.589 66 G N -1.107 107.751 108.800 0.097 0.000 3.332 66 G HA2 0.127 4.088 3.960 0.001 0.000 0.242 66 G HA3 0.127 4.088 3.960 0.001 0.000 0.242 66 G C 0.857 175.865 174.900 0.179 0.000 1.276 66 G CA 0.492 45.663 45.100 0.118 0.000 0.988 66 G HN 0.451 nan 8.290 nan 0.000 0.517 67 H N -0.061 119.057 119.070 0.079 0.000 2.495 67 H HA 0.010 4.566 4.556 0.001 0.000 0.287 67 H C 1.749 177.145 175.328 0.114 0.000 1.033 67 H CA -0.037 56.054 56.048 0.071 0.000 1.307 67 H CB -0.153 29.647 29.762 0.063 0.000 1.401 67 H HN 0.446 nan 8.280 nan 0.000 0.555 68 F N 0.490 120.457 119.950 0.028 0.000 2.171 68 F HA -0.164 4.364 4.527 0.001 0.000 0.300 68 F C 2.362 178.143 175.800 -0.032 0.000 1.090 68 F CA 1.410 59.387 58.000 -0.039 0.000 1.293 68 F CB -0.342 38.649 39.000 -0.014 0.000 1.013 68 F HN 0.204 nan 8.300 nan 0.000 0.486 69 A N -0.174 122.543 122.820 -0.171 0.000 1.851 69 A HA -0.051 4.269 4.320 0.001 0.000 0.216 69 A C 1.058 178.470 177.584 -0.287 0.000 1.195 69 A CA 1.424 53.305 52.037 -0.259 0.000 0.622 69 A CB -0.291 18.663 19.000 -0.076 0.000 0.831 69 A HN 0.291 nan 8.150 nan 0.000 0.444 70 K N -3.042 117.257 120.400 -0.168 0.000 2.533 70 K HA 0.652 4.972 4.320 0.001 0.000 0.272 70 K C -1.763 174.786 176.600 -0.085 0.000 0.985 70 K CA 0.033 56.237 56.287 -0.138 0.000 0.876 70 K CB 2.026 34.463 32.500 -0.104 0.000 1.452 70 K HN 0.334 nan 8.250 nan 0.000 0.439 71 A N 0.870 123.643 122.820 -0.079 0.000 2.409 71 A HA 0.668 4.989 4.320 0.001 0.000 0.300 71 A C 0.225 177.792 177.584 -0.028 0.000 1.273 71 A CA 0.182 52.197 52.037 -0.037 0.000 0.774 71 A CB 0.302 19.263 19.000 -0.065 0.000 1.144 71 A HN 0.880 nan 8.150 nan 0.000 0.472 72 G N 0.330 109.123 108.800 -0.011 0.000 2.796 72 G HA2 0.275 4.236 3.960 0.001 0.000 0.226 72 G HA3 0.275 4.236 3.960 0.001 0.000 0.226 72 G C -0.085 174.855 174.900 0.068 0.000 1.381 72 G CA 0.197 45.306 45.100 0.014 0.000 0.867 72 G HN 2.304 nan 8.290 nan 0.000 0.552 73 V N -3.736 116.224 119.914 0.076 0.000 3.181 73 V HA 0.999 5.119 4.120 0.001 0.000 0.308 73 V C -0.529 175.574 176.094 0.015 0.000 1.214 73 V CA 0.005 62.336 62.300 0.050 0.000 1.053 73 V CB 1.974 33.790 31.823 -0.010 0.000 1.069 73 V HN 1.939 nan 8.190 nan 0.000 0.441 74 E N 0.751 120.862 120.200 -0.149 0.000 2.321 74 E HA 0.854 5.204 4.350 0.001 0.000 0.278 74 E C -1.006 175.498 176.600 -0.160 0.000 0.902 74 E CA 0.189 56.506 56.400 -0.138 0.000 0.758 74 E CB 1.877 31.487 29.700 -0.150 0.000 1.213 74 E HN 1.574 nan 8.360 nan 0.000 0.426 75 A N 2.101 124.870 122.820 -0.084 0.000 2.430 75 A HA 0.703 5.023 4.320 0.001 0.000 0.300 75 A C 0.955 178.516 177.584 -0.039 0.000 1.124 75 A CA -0.346 51.650 52.037 -0.068 0.000 0.766 75 A CB 1.192 20.162 19.000 -0.050 0.000 1.328 75 A HN 0.841 nan 8.150 nan 0.000 0.424 76 G N -0.561 108.223 108.800 -0.028 0.000 2.462 76 G HA2 -0.062 3.899 3.960 0.001 0.000 0.220 76 G HA3 -0.062 3.899 3.960 0.001 0.000 0.220 76 G C 0.815 175.716 174.900 0.002 0.000 1.121 76 G CA 1.263 46.358 45.100 -0.008 0.000 0.758 76 G HN 0.641 nan 8.290 nan 0.000 0.559 77 R N 0.057 120.556 120.500 -0.002 0.000 2.402 77 R HA 0.528 4.868 4.340 0.001 0.000 0.290 77 R C -0.535 175.767 176.300 0.003 0.000 1.321 77 R CA 0.078 56.182 56.100 0.007 0.000 1.283 77 R CB 0.776 31.079 30.300 0.004 0.000 1.111 77 R HN 0.081 nan 8.270 nan 0.000 0.578 78 G N 4.149 112.957 108.800 0.013 0.000 2.975 78 G HA2 0.354 4.314 3.960 0.001 0.000 0.299 78 G HA3 0.354 4.314 3.960 0.001 0.000 0.299 78 G C -1.117 173.791 174.900 0.014 0.000 1.587 78 G CA -0.444 44.653 45.100 -0.005 0.000 1.052 78 G HN 0.324 nan 8.290 nan 0.000 0.545 79 L N 0.252 121.487 121.223 0.020 0.000 2.479 79 L HA 0.520 4.861 4.340 0.001 0.000 0.248 79 L C -0.034 176.837 176.870 0.002 0.000 1.205 79 L CA -0.395 54.492 54.840 0.078 0.000 0.817 79 L CB 0.487 42.581 42.059 0.059 0.000 1.162 79 L HN 0.467 nan 8.230 nan 0.000 0.486 80 W N 0.689 121.925 121.300 -0.106 0.000 2.316 80 W HA 0.515 5.175 4.660 0.001 0.000 0.308 80 W C 0.160 176.551 176.519 -0.212 0.000 1.106 80 W CA -0.004 57.218 57.345 -0.205 0.000 1.262 80 W CB 1.019 30.341 29.460 -0.230 0.000 1.233 80 W HN 0.307 nan 8.180 nan 0.000 0.447 81 E N 2.219 122.327 120.200 -0.154 0.000 2.378 81 E HA 0.658 5.009 4.350 0.001 0.000 0.265 81 E C -1.742 174.709 176.600 -0.249 0.000 0.932 81 E CA -0.974 55.362 56.400 -0.107 0.000 0.795 81 E CB 1.252 30.944 29.700 -0.014 0.000 1.296 81 E HN 0.135 nan 8.360 nan 0.000 0.438 82 F N 1.305 121.317 119.950 0.103 0.000 2.522 82 F HA 0.490 5.017 4.527 0.001 0.000 0.324 82 F C 1.156 177.013 175.800 0.094 0.000 1.077 82 F CA -0.686 57.380 58.000 0.110 0.000 0.944 82 F CB 1.645 40.728 39.000 0.139 0.000 1.175 82 F HN 0.606 nan 8.300 nan 0.000 0.468 83 R N 0.801 121.497 120.500 0.326 0.000 4.023 83 R HA -0.250 4.091 4.340 0.001 0.000 0.368 83 R C 1.188 177.600 176.300 0.188 0.000 1.187 83 R CA 0.492 56.793 56.100 0.335 0.000 1.089 83 R CB -1.228 29.247 30.300 0.293 0.000 1.574 83 R HN 0.701 nan 8.270 nan 0.000 0.564 84 L N -0.796 120.473 121.223 0.078 0.000 2.450 84 L HA -0.162 4.178 4.340 0.001 0.000 0.225 84 L C 1.578 178.366 176.870 -0.137 0.000 1.145 84 L CA 2.415 57.243 54.840 -0.020 0.000 0.801 84 L CB -0.090 41.957 42.059 -0.020 0.000 0.924 84 L HN 0.487 nan 8.230 nan 0.000 0.447 85 A N -2.402 120.222 122.820 -0.327 0.000 1.284 85 A HA -0.258 4.063 4.320 0.001 0.000 0.217 85 A C 0.612 177.956 177.584 -0.400 0.000 0.488 85 A CA 1.006 52.672 52.037 -0.620 0.000 1.098 85 A CB -1.546 17.215 19.000 -0.399 0.000 1.469 85 A HN 0.400 nan 8.150 nan 0.000 0.723 86 E N 1.179 121.251 120.200 -0.214 0.000 2.257 86 E HA 0.464 4.814 4.350 0.001 0.000 0.278 86 E C 0.686 177.226 176.600 -0.101 0.000 1.049 86 E CA 0.693 57.014 56.400 -0.130 0.000 0.876 86 E CB 0.675 30.326 29.700 -0.083 0.000 1.035 86 E HN 1.619 nan 8.360 nan 0.000 0.419 87 G N 2.833 111.591 108.800 -0.070 0.000 4.719 87 G HA2 -0.108 3.853 3.960 0.001 0.000 0.220 87 G HA3 -0.108 3.853 3.960 0.001 0.000 0.220 87 G C -0.180 174.718 174.900 -0.002 0.000 0.663 87 G CA -0.476 44.598 45.100 -0.043 0.000 0.969 87 G HN 0.239 nan 8.290 nan 0.000 0.716 88 E N 1.138 121.348 120.200 0.015 0.000 2.180 88 E HA 0.136 4.486 4.350 0.001 0.000 0.283 88 E C 0.900 177.538 176.600 0.063 0.000 1.061 88 E CA -0.354 56.087 56.400 0.069 0.000 0.861 88 E CB 1.977 31.728 29.700 0.085 0.000 1.056 88 E HN 0.552 nan 8.360 nan 0.000 0.407 89 E N 3.058 123.306 120.200 0.079 0.000 2.097 89 E HA -0.208 4.142 4.350 0.001 0.000 0.196 89 E C 0.512 177.065 176.600 -0.078 0.000 1.000 89 E CA 1.090 57.490 56.400 0.001 0.000 0.804 89 E CB 0.033 29.730 29.700 -0.005 0.000 0.740 89 E HN 0.410 nan 8.360 nan 0.000 0.454 90 F N -0.275 119.665 119.950 -0.018 0.000 2.802 90 F HA 0.007 4.534 4.527 0.001 0.000 0.302 90 F C 1.869 177.662 175.800 -0.012 0.000 1.211 90 F CA 1.044 59.036 58.000 -0.013 0.000 1.431 90 F CB 0.410 39.406 39.000 -0.008 0.000 1.114 90 F HN 0.041 nan 8.300 nan 0.000 0.567 91 T N -3.309 111.277 114.554 0.053 0.000 3.312 91 T HA 0.117 4.468 4.350 0.001 0.000 0.266 91 T C 0.997 175.692 174.700 -0.008 0.000 0.849 91 T CA 0.780 62.894 62.100 0.023 0.000 0.897 91 T CB -0.494 68.400 68.868 0.044 0.000 1.251 91 T HN -0.060 nan 8.240 nan 0.000 0.564 92 V N -0.109 119.798 119.914 -0.011 0.000 3.177 92 V HA 0.501 4.621 4.120 0.001 0.000 0.219 92 V C 1.878 177.951 176.094 -0.035 0.000 1.344 92 V CA 1.577 63.862 62.300 -0.023 0.000 1.324 92 V CB 0.306 32.118 31.823 -0.019 0.000 1.165 92 V HN 0.658 nan 8.190 nan 0.000 0.510 93 G N 0.802 109.582 108.800 -0.033 0.000 2.230 93 G HA2 -0.322 3.639 3.960 0.001 0.000 0.270 93 G HA3 -0.322 3.639 3.960 0.001 0.000 0.270 93 G C 0.323 175.198 174.900 -0.042 0.000 0.987 93 G CA 1.591 46.667 45.100 -0.040 0.000 0.664 93 G HN 0.656 nan 8.290 nan 0.000 0.539 94 Q N -2.165 117.611 119.800 -0.039 0.000 2.943 94 Q HA 0.730 5.071 4.340 0.001 0.000 0.341 94 Q C -0.628 175.350 176.000 -0.037 0.000 0.858 94 Q CA -0.298 55.483 55.803 -0.038 0.000 0.804 94 Q CB 1.582 30.299 28.738 -0.035 0.000 1.399 94 Q HN 0.273 nan 8.270 nan 0.000 0.511 95 S N -0.616 115.063 115.700 -0.035 0.000 2.720 95 S HA 0.873 5.343 4.470 0.001 0.000 0.287 95 S C -1.843 172.742 174.600 -0.025 0.000 1.168 95 S CA -0.594 57.586 58.200 -0.033 0.000 0.832 95 S CB 1.252 64.425 63.200 -0.045 0.000 1.166 95 S HN 0.501 nan 8.310 nan 0.000 0.493 96 I N -0.685 119.874 120.570 -0.018 0.000 3.006 96 I HA 0.500 4.671 4.170 0.001 0.000 0.306 96 I C 0.549 176.667 176.117 0.000 0.000 1.250 96 I CA -0.866 60.429 61.300 -0.007 0.000 0.996 96 I CB 2.041 40.042 38.000 0.001 0.000 1.261 96 I HN 0.517 nan 8.210 nan 0.000 0.442 97 S N 1.492 117.197 115.700 0.009 0.000 2.653 97 S HA 0.029 4.499 4.470 0.001 0.000 0.233 97 S C 0.784 175.422 174.600 0.064 0.000 0.970 97 S CA 0.780 58.991 58.200 0.018 0.000 0.947 97 S CB 0.021 63.233 63.200 0.021 0.000 0.771 97 S HN 0.771 nan 8.310 nan 0.000 0.538 98 V N -0.996 118.972 119.914 0.090 0.000 3.188 98 V HA 0.118 4.238 4.120 0.001 0.000 0.258 98 V C 0.956 177.167 176.094 0.196 0.000 1.702 98 V CA 0.721 63.138 62.300 0.194 0.000 1.020 98 V CB 0.125 32.028 31.823 0.134 0.000 0.884 98 V HN 0.435 nan 8.190 nan 0.000 0.399 99 E N -0.140 120.117 120.200 0.096 0.000 3.626 99 E HA -0.388 3.962 4.350 0.001 0.000 0.491 99 E C 1.044 177.693 176.600 0.082 0.000 1.665 99 E CA 2.994 59.436 56.400 0.069 0.000 1.182 99 E CB -0.800 28.921 29.700 0.036 0.000 1.106 99 E HN 0.417 nan 8.360 nan 0.000 0.367 100 L N -0.224 121.062 121.223 0.105 0.000 2.817 100 L HA 0.263 4.604 4.340 0.001 0.000 0.248 100 L C 1.533 178.486 176.870 0.139 0.000 1.133 100 L CA 1.043 55.937 54.840 0.091 0.000 0.935 100 L CB 0.078 42.171 42.059 0.056 0.000 1.266 100 L HN 0.522 nan 8.230 nan 0.000 0.535 101 F N 1.507 121.455 119.950 -0.005 0.000 2.186 101 F HA 0.340 4.868 4.527 0.001 0.000 0.299 101 F C 1.486 177.287 175.800 0.001 0.000 1.090 101 F CA 0.632 58.631 58.000 -0.001 0.000 1.307 101 F CB -0.434 38.565 39.000 -0.001 0.000 1.019 101 F HN 0.181 nan 8.300 nan 0.000 0.489 102 A N 0.720 123.423 122.820 -0.196 0.000 6.484 102 A HA -0.322 3.998 4.320 0.001 0.000 0.261 102 A C 0.166 177.404 177.584 -0.576 0.000 2.084 102 A CA 0.763 52.640 52.037 -0.267 0.000 0.721 102 A CB -2.039 16.878 19.000 -0.139 0.000 1.059 102 A HN 0.642 nan 8.150 nan 0.000 0.382 103 D N -2.241 117.967 120.400 -0.320 0.000 2.414 103 D HA 0.506 5.146 4.640 0.001 0.000 0.251 103 D C 1.483 177.622 176.300 -0.268 0.000 1.252 103 D CA 1.014 54.864 54.000 -0.249 0.000 0.999 103 D CB 1.040 41.772 40.800 -0.113 0.000 1.093 103 D HN 1.654 nan 8.370 nan 0.000 0.515 104 V N -1.952 117.862 119.914 -0.167 0.000 0.395 104 V HA -0.369 3.752 4.120 0.001 0.000 0.091 104 V C 1.016 177.047 176.094 -0.105 0.000 2.724 104 V CA 2.295 64.531 62.300 -0.108 0.000 3.804 104 V CB -2.080 29.691 31.823 -0.087 0.000 1.063 104 V HN 0.868 nan 8.190 nan 0.000 1.117 105 K N 1.881 122.174 120.400 -0.177 0.000 2.136 105 K HA 0.428 4.748 4.320 0.001 0.000 0.237 105 K C 0.093 176.675 176.600 -0.030 0.000 1.048 105 K CA -0.524 55.689 56.287 -0.124 0.000 0.880 105 K CB 0.433 32.836 32.500 -0.162 0.000 1.105 105 K HN 0.217 nan 8.250 nan 0.000 0.507 106 K N 0.209 120.644 120.400 0.057 0.000 2.087 106 K HA 0.377 4.698 4.320 0.001 0.000 0.255 106 K C -0.955 175.794 176.600 0.248 0.000 0.988 106 K CA -0.850 55.511 56.287 0.123 0.000 0.915 106 K CB 1.794 34.345 32.500 0.085 0.000 1.043 106 K HN 0.434 nan 8.250 nan 0.000 0.457 107 V N 1.804 121.834 119.914 0.192 0.000 2.482 107 V HA 0.134 4.255 4.120 0.001 0.000 0.295 107 V C -1.016 175.121 176.094 0.073 0.000 1.026 107 V CA -0.794 61.591 62.300 0.141 0.000 0.856 107 V CB 1.505 33.397 31.823 0.115 0.000 1.001 107 V HN 0.624 nan 8.190 nan 0.000 0.424 108 D N 6.106 126.537 120.400 0.050 0.000 2.380 108 D HA 0.049 4.690 4.640 0.001 0.000 0.270 108 D C 0.447 176.758 176.300 0.017 0.000 1.363 108 D CA 0.380 54.400 54.000 0.033 0.000 1.057 108 D CB 1.210 42.031 40.800 0.034 0.000 1.096 108 D HN 0.589 nan 8.370 nan 0.000 0.524 109 V N 1.015 120.941 119.914 0.021 0.000 2.299 109 V HA 0.140 4.261 4.120 0.001 0.000 0.255 109 V C 0.644 176.748 176.094 0.017 0.000 1.100 109 V CA -0.816 61.492 62.300 0.014 0.000 0.938 109 V CB 0.414 32.247 31.823 0.017 0.000 1.139 109 V HN 0.154 nan 8.190 nan 0.000 0.490 110 T N 5.292 119.856 114.554 0.016 0.000 2.736 110 T HA 0.477 4.828 4.350 0.001 0.000 0.275 110 T C 0.686 175.397 174.700 0.018 0.000 0.962 110 T CA 1.089 63.201 62.100 0.020 0.000 1.214 110 T CB -0.106 68.777 68.868 0.024 0.000 0.904 110 T HN 1.205 nan 8.240 nan 0.000 0.529 111 G N 1.672 110.483 108.800 0.020 0.000 2.692 111 G HA2 0.525 4.486 3.960 0.001 0.000 0.291 111 G HA3 0.525 4.486 3.960 0.001 0.000 0.291 111 G C -0.878 174.033 174.900 0.019 0.000 1.423 111 G CA -0.670 44.440 45.100 0.017 0.000 0.843 111 G HN 0.442 nan 8.290 nan 0.000 0.486 112 T N 0.909 115.473 114.554 0.017 0.000 2.723 112 T HA 0.471 4.822 4.350 0.001 0.000 0.297 112 T C 0.866 175.576 174.700 0.016 0.000 0.925 112 T CA -0.177 61.933 62.100 0.017 0.000 1.030 112 T CB -0.317 68.560 68.868 0.015 0.000 0.905 112 T HN 0.561 nan 8.240 nan 0.000 0.502 113 S N 4.597 120.308 115.700 0.018 0.000 2.554 113 S HA -0.015 4.455 4.470 0.001 0.000 0.290 113 S C 1.440 176.049 174.600 0.014 0.000 1.309 113 S CA -0.426 57.785 58.200 0.018 0.000 1.047 113 S CB 0.569 63.782 63.200 0.021 0.000 0.828 113 S HN 0.842 nan 8.310 nan 0.000 0.509 114 K N 3.219 123.627 120.400 0.012 0.000 1.988 114 K HA -0.060 4.260 4.320 0.001 0.000 0.221 114 K C 1.092 177.696 176.600 0.008 0.000 1.053 114 K CA 1.743 58.035 56.287 0.008 0.000 0.959 114 K CB -1.219 31.285 32.500 0.006 0.000 0.728 114 K HN 1.064 nan 8.250 nan 0.000 0.447 115 G N 0.003 108.807 108.800 0.007 0.000 2.960 115 G HA2 -0.331 3.629 3.960 0.001 0.000 0.267 115 G HA3 -0.331 3.629 3.960 0.001 0.000 0.267 115 G C -0.059 174.841 174.900 0.000 0.000 1.492 115 G CA 0.648 45.751 45.100 0.005 0.000 0.953 115 G HN 0.675 nan 8.290 nan 0.000 0.555 116 K N -0.806 119.594 120.400 -0.001 0.000 2.614 116 K HA 0.547 4.867 4.320 0.001 0.000 0.198 116 K C 1.202 177.805 176.600 0.004 0.000 1.338 116 K CA 0.618 56.902 56.287 -0.004 0.000 1.066 116 K CB 0.634 33.123 32.500 -0.019 0.000 1.119 116 K HN 2.166 nan 8.250 nan 0.000 0.609 117 G N 0.327 109.147 108.800 0.033 0.000 4.455 117 G HA2 0.046 4.007 3.960 0.001 0.000 0.182 117 G HA3 0.046 4.007 3.960 0.001 0.000 0.182 117 G C -0.939 174.096 174.900 0.224 0.000 1.631 117 G CA -0.296 44.851 45.100 0.079 0.000 0.878 117 G HN 0.082 nan 8.290 nan 0.000 0.295 118 F N 0.423 120.328 119.950 -0.075 0.000 2.650 118 F HA 0.821 5.348 4.527 0.001 0.000 0.320 118 F C 0.923 176.636 175.800 -0.144 0.000 1.091 118 F CA 0.100 58.053 58.000 -0.078 0.000 0.962 118 F CB 1.923 40.879 39.000 -0.075 0.000 1.363 118 F HN 0.412 nan 8.300 nan 0.000 0.482 119 A N 1.281 123.984 122.820 -0.196 0.000 2.054 119 A HA 0.630 4.950 4.320 0.001 0.000 0.221 119 A C 1.018 178.555 177.584 -0.079 0.000 1.587 119 A CA 0.686 52.599 52.037 -0.206 0.000 0.664 119 A CB -1.357 17.634 19.000 -0.015 0.000 1.248 119 A HN 1.923 nan 8.150 nan 0.000 0.527 120 G N -1.877 106.953 108.800 0.051 0.000 2.796 120 G HA2 -0.134 3.826 3.960 0.001 0.000 0.226 120 G HA3 -0.134 3.826 3.960 0.001 0.000 0.226 120 G C 0.734 175.885 174.900 0.420 0.000 1.381 120 G CA 0.820 46.118 45.100 0.330 0.000 0.867 120 G HN 1.535 nan 8.290 nan 0.000 0.552 121 T N -3.237 111.523 114.554 0.344 0.000 3.014 121 T HA 0.296 4.646 4.350 0.001 0.000 0.263 121 T C 1.856 176.768 174.700 0.353 0.000 1.078 121 T CA 2.560 64.851 62.100 0.318 0.000 1.135 121 T CB 0.213 69.192 68.868 0.185 0.000 0.895 121 T HN 1.285 nan 8.240 nan 0.000 0.480 122 V N -0.436 119.623 119.914 0.242 0.000 3.177 122 V HA 0.263 4.383 4.120 0.001 0.000 0.220 122 V C 1.977 178.040 176.094 -0.051 0.000 1.395 122 V CA 0.335 62.737 62.300 0.170 0.000 1.317 122 V CB 0.105 32.001 31.823 0.121 0.000 1.148 122 V HN 0.281 nan 8.190 nan 0.000 0.499 123 K N 1.795 122.136 120.400 -0.098 0.000 2.163 123 K HA -0.328 3.993 4.320 0.001 0.000 0.222 123 K C 1.932 178.314 176.600 -0.365 0.000 0.990 123 K CA 2.791 58.957 56.287 -0.202 0.000 0.959 123 K CB -0.406 32.002 32.500 -0.153 0.000 0.882 123 K HN 0.331 nan 8.250 nan 0.000 0.472 124 R N -1.889 118.147 120.500 -0.773 0.000 2.397 124 R HA 0.098 4.438 4.340 0.001 0.000 0.241 124 R C 0.223 176.221 176.300 -0.503 0.000 0.914 124 R CA 0.657 56.318 56.100 -0.732 0.000 1.071 124 R CB 0.391 30.093 30.300 -0.996 0.000 1.116 124 R HN 0.543 nan 8.270 nan 0.000 0.524 125 W N -2.205 118.975 121.300 -0.199 0.000 1.583 125 W HA 0.359 5.019 4.660 0.000 0.000 0.214 125 W C 0.183 176.325 176.519 -0.627 0.000 0.808 125 W CA -0.176 56.866 57.345 -0.505 0.000 0.964 125 W CB -0.357 28.670 29.460 -0.722 0.000 0.909 125 W HN 0.001 nan 8.180 nan 0.000 0.503 126 N N 0.274 118.935 118.700 -0.065 0.000 3.988 126 N HA -0.421 4.320 4.740 0.001 0.000 0.229 126 N C 0.765 176.397 175.510 0.204 0.000 0.276 126 N CA 2.124 55.213 53.050 0.066 0.000 2.813 126 N CB -1.683 36.817 38.487 0.022 0.000 1.426 126 N HN 0.096 nan 8.380 nan 0.000 0.322 127 F N 0.379 120.458 119.950 0.215 0.000 2.779 127 F HA -0.391 4.136 4.527 0.001 0.000 0.474 127 F C 1.124 176.993 175.800 0.114 0.000 0.552 127 F CA 1.722 59.807 58.000 0.142 0.000 0.797 127 F CB -0.880 38.188 39.000 0.115 0.000 1.558 127 F HN 0.244 nan 8.300 nan 0.000 0.265 128 R N -0.348 120.335 120.500 0.306 0.000 2.981 128 R HA 0.588 4.929 4.340 0.001 0.000 0.228 128 R C 1.073 177.529 176.300 0.259 0.000 1.421 128 R CA 0.363 56.547 56.100 0.140 0.000 1.073 128 R CB 0.895 31.101 30.300 -0.157 0.000 1.568 128 R HN 0.099 nan 8.270 nan 0.000 0.514 129 T N -3.909 110.727 114.554 0.136 0.000 3.074 129 T HA 0.059 4.409 4.350 0.001 0.000 0.258 129 T C 0.145 174.984 174.700 0.232 0.000 0.891 129 T CA -0.415 61.813 62.100 0.213 0.000 0.867 129 T CB 0.386 69.335 68.868 0.135 0.000 1.261 129 T HN 0.190 nan 8.240 nan 0.000 0.537 130 Q N 2.981 122.860 119.800 0.133 0.000 2.263 130 Q HA 0.211 4.551 4.340 0.001 0.000 0.270 130 Q C 0.614 176.671 176.000 0.096 0.000 1.104 130 Q CA 1.485 57.345 55.803 0.094 0.000 0.909 130 Q CB 0.634 29.379 28.738 0.012 0.000 1.214 130 Q HN 0.883 nan 8.270 nan 0.000 0.400 131 D N 1.448 121.872 120.400 0.040 0.000 2.921 131 D HA -0.344 4.297 4.640 0.001 0.000 0.202 131 D C 0.810 176.787 176.300 -0.539 0.000 1.082 131 D CA 1.765 55.626 54.000 -0.232 0.000 1.014 131 D CB -1.054 39.674 40.800 -0.119 0.000 1.120 131 D HN 0.546 nan 8.370 nan 0.000 0.416 132 A N 0.028 122.716 122.820 -0.219 0.000 1.929 132 A HA -0.228 4.093 4.320 0.001 0.000 0.221 132 A C 2.375 179.858 177.584 -0.168 0.000 1.211 132 A CA 3.705 55.667 52.037 -0.126 0.000 0.657 132 A CB -1.244 17.728 19.000 -0.047 0.000 0.827 132 A HN 1.177 nan 8.150 nan 0.000 0.462 133 T N -5.181 109.244 114.554 -0.215 0.000 3.044 133 T HA 0.266 4.617 4.350 0.001 0.000 0.260 133 T C 0.952 175.659 174.700 0.013 0.000 1.019 133 T CA 0.618 62.691 62.100 -0.045 0.000 0.921 133 T CB -0.080 68.841 68.868 0.089 0.000 1.053 133 T HN 0.820 nan 8.240 nan 0.000 0.533 134 H N -1.331 117.749 119.070 0.017 0.000 2.998 134 H HA 0.373 4.930 4.556 0.001 0.000 0.223 134 H C 1.904 177.242 175.328 0.017 0.000 0.906 134 H CA 0.258 56.315 56.048 0.015 0.000 1.014 134 H CB -0.535 29.237 29.762 0.016 0.000 1.389 134 H HN 0.278 nan 8.280 nan 0.000 0.467 135 G N 1.608 110.252 108.800 -0.261 0.000 2.844 135 G HA2 -0.324 3.637 3.960 0.001 0.000 0.211 135 G HA3 -0.324 3.637 3.960 0.001 0.000 0.211 135 G C 1.004 175.865 174.900 -0.064 0.000 1.368 135 G CA 1.765 46.798 45.100 -0.112 0.000 0.815 135 G HN 0.574 nan 8.290 nan 0.000 0.649 136 N N -1.871 116.781 118.700 -0.081 0.000 2.977 136 N HA -0.243 4.497 4.740 0.001 0.000 0.178 136 N C 1.606 177.098 175.510 -0.029 0.000 1.273 136 N CA 2.041 55.059 53.050 -0.052 0.000 1.100 136 N CB -1.815 36.653 38.487 -0.032 0.000 0.979 136 N HN 0.582 nan 8.380 nan 0.000 0.562 137 S N 0.237 115.923 115.700 -0.022 0.000 2.547 137 S HA 0.170 4.640 4.470 0.001 0.000 0.235 137 S C 1.744 176.338 174.600 -0.010 0.000 0.980 137 S CA 1.187 59.380 58.200 -0.012 0.000 0.941 137 S CB 0.049 63.245 63.200 -0.007 0.000 0.763 137 S HN 0.488 nan 8.310 nan 0.000 0.532 138 L N -1.341 119.874 121.223 -0.013 0.000 2.463 138 L HA 0.300 4.641 4.340 0.001 0.000 0.208 138 L C 0.261 177.133 176.870 0.003 0.000 1.082 138 L CA -0.025 54.812 54.840 -0.006 0.000 0.997 138 L CB -0.679 41.377 42.059 -0.005 0.000 1.953 138 L HN 0.130 nan 8.230 nan 0.000 0.499 139 S N 2.168 117.867 115.700 -0.001 0.000 3.386 139 S HA -0.248 4.222 4.470 0.001 0.000 0.403 139 S C 0.636 175.299 174.600 0.106 0.000 0.893 139 S CA 1.224 59.434 58.200 0.016 0.000 1.336 139 S CB -1.287 61.906 63.200 -0.012 0.000 0.925 139 S HN 0.798 nan 8.310 nan 0.000 0.589 140 H N -1.419 117.641 119.070 -0.018 0.000 4.370 140 H HA -0.215 4.341 4.556 0.000 0.000 0.114 140 H C 1.080 176.423 175.328 0.025 0.000 0.638 140 H CA 2.048 58.100 56.048 0.007 0.000 1.203 140 H CB -0.553 29.214 29.762 0.007 0.000 0.562 140 H HN 0.671 nan 8.280 nan 0.000 0.652 141 R N 0.003 120.516 120.500 0.022 0.000 1.895 141 R HA 0.378 4.718 4.340 0.001 0.000 0.129 141 R C 0.818 177.118 176.300 -0.001 0.000 2.021 141 R CA 0.189 56.294 56.100 0.009 0.000 1.709 141 R CB 0.123 30.456 30.300 0.055 0.000 1.397 141 R HN -0.012 nan 8.270 nan 0.000 0.484 142 V N 3.769 123.688 119.914 0.008 0.000 5.843 142 V HA -0.128 3.992 4.120 0.001 0.000 0.164 142 V C -2.266 173.837 176.094 0.015 0.000 0.715 142 V CA -0.027 62.278 62.300 0.007 0.000 0.516 142 V CB -1.965 29.860 31.823 0.003 0.000 0.318 142 V HN 0.452 nan 8.190 nan 0.000 0.397 143 P HA 0.210 nan 4.420 nan 0.000 0.267 143 P C 1.075 178.401 177.300 0.043 0.000 1.205 143 P CA 0.882 64.011 63.100 0.048 0.000 0.765 143 P CB 1.528 33.269 31.700 0.067 0.000 0.828 144 G N 1.945 110.772 108.800 0.045 0.000 2.471 144 G HA2 -0.056 3.904 3.960 0.001 0.000 0.211 144 G HA3 -0.056 3.904 3.960 0.001 0.000 0.211 144 G C 0.864 175.779 174.900 0.026 0.000 1.194 144 G CA 0.873 46.001 45.100 0.045 0.000 0.816 144 G HN 0.513 nan 8.290 nan 0.000 0.545 145 S N -0.508 115.202 115.700 0.016 0.000 1.906 145 S HA -0.274 4.197 4.470 0.001 0.000 0.229 145 S C 0.963 175.564 174.600 0.001 0.000 1.003 145 S CA 1.037 59.241 58.200 0.007 0.000 1.559 145 S CB -1.335 61.868 63.200 0.005 0.000 2.023 145 S HN 0.648 nan 8.310 nan 0.000 0.555 146 I N 2.715 123.286 120.570 0.002 0.000 3.632 146 I HA 0.337 4.507 4.170 0.001 0.000 0.263 146 I C 1.257 177.366 176.117 -0.012 0.000 1.338 146 I CA 2.034 63.332 61.300 -0.003 0.000 1.266 146 I CB -0.627 37.375 38.000 0.003 0.000 1.369 146 I HN 1.079 nan 8.210 nan 0.000 0.650 147 G N 3.108 111.895 108.800 -0.021 0.000 2.955 147 G HA2 -0.229 3.731 3.960 0.001 0.000 0.604 147 G HA3 -0.229 3.731 3.960 0.001 0.000 0.604 147 G C -0.513 174.367 174.900 -0.032 0.000 1.572 147 G CA 0.176 45.256 45.100 -0.034 0.000 1.016 147 G HN 1.071 nan 8.290 nan 0.000 0.569 148 Q N -0.096 119.680 119.800 -0.042 0.000 2.237 148 Q HA 0.590 4.930 4.340 0.001 0.000 0.219 148 Q C 0.760 176.741 176.000 -0.033 0.000 0.999 148 Q CA -0.388 55.394 55.803 -0.035 0.000 0.959 148 Q CB 0.895 29.611 28.738 -0.037 0.000 1.173 148 Q HN 0.559 nan 8.270 nan 0.000 0.527 149 N N -0.328 118.357 118.700 -0.025 0.000 2.474 149 N HA -0.091 4.649 4.740 0.001 0.000 0.224 149 N C 1.553 177.050 175.510 -0.021 0.000 1.092 149 N CA 0.436 53.472 53.050 -0.022 0.000 0.844 149 N CB -0.067 38.411 38.487 -0.015 0.000 1.381 149 N HN 0.734 nan 8.380 nan 0.000 0.458 150 Q N 0.934 120.723 119.800 -0.019 0.000 2.152 150 Q HA -0.045 4.296 4.340 0.001 0.000 0.206 150 Q C -0.160 175.829 176.000 -0.018 0.000 0.985 150 Q CA 1.200 56.994 55.803 -0.016 0.000 0.863 150 Q CB 0.279 29.009 28.738 -0.013 0.000 0.904 150 Q HN 0.075 nan 8.270 nan 0.000 0.422 151 T N -0.452 114.086 114.554 -0.026 0.000 2.853 151 T HA 0.295 4.645 4.350 0.001 0.000 0.311 151 T C -2.879 171.794 174.700 -0.046 0.000 1.307 151 T CA -1.282 60.801 62.100 -0.029 0.000 1.019 151 T CB 1.819 70.674 68.868 -0.021 0.000 1.264 151 T HN 0.033 nan 8.240 nan 0.000 0.497 152 P HA 0.183 nan 4.420 nan 0.000 0.246 152 P C 0.556 177.786 177.300 -0.116 0.000 1.675 152 P CA -0.083 62.973 63.100 -0.074 0.000 0.908 152 P CB -0.905 30.764 31.700 -0.052 0.000 1.890 153 G N 1.401 110.125 108.800 -0.127 0.000 3.180 153 G HA2 -0.089 3.871 3.960 0.001 0.000 0.252 153 G HA3 -0.089 3.871 3.960 0.001 0.000 0.252 153 G C 0.954 175.641 174.900 -0.355 0.000 0.871 153 G CA -0.402 44.592 45.100 -0.177 0.000 1.979 153 G HN 0.284 nan 8.290 nan 0.000 0.624 154 K N 0.935 120.999 120.400 -0.559 0.000 2.585 154 K HA -0.071 4.249 4.320 0.001 0.000 0.194 154 K C 1.926 178.150 176.600 -0.627 0.000 1.037 154 K CA 0.656 56.614 56.287 -0.547 0.000 0.964 154 K CB -0.151 32.063 32.500 -0.477 0.000 0.787 154 K HN 0.385 nan 8.250 nan 0.000 0.488 155 V N -0.125 119.342 119.914 -0.745 0.000 1.680 155 V HA -0.450 3.671 4.120 0.001 0.000 0.047 155 V C 0.421 176.494 176.094 -0.036 0.000 0.474 155 V CA 2.722 64.828 62.300 -0.323 0.000 1.480 155 V CB -1.313 30.432 31.823 -0.130 0.000 1.743 155 V HN 0.613 nan 8.190 nan 0.000 0.780 156 F N -2.748 117.189 119.950 -0.022 0.000 2.574 156 F HA -0.239 4.289 4.527 0.001 0.000 0.630 156 F C 0.933 176.718 175.800 -0.025 0.000 0.496 156 F CA 2.034 60.020 58.000 -0.023 0.000 0.836 156 F CB -1.650 37.335 39.000 -0.025 0.000 1.679 156 F HN 0.472 nan 8.300 nan 0.000 0.260 157 K N 0.474 120.954 120.400 0.133 0.000 2.435 157 K HA 0.692 5.013 4.320 0.001 0.000 0.251 157 K C 0.737 177.352 176.600 0.024 0.000 0.954 157 K CA -0.033 56.290 56.287 0.060 0.000 0.820 157 K CB 1.664 34.185 32.500 0.036 0.000 1.292 157 K HN 0.026 nan 8.250 nan 0.000 0.436 158 G N 1.158 109.966 108.800 0.013 0.000 3.448 158 G HA2 -0.013 3.947 3.960 0.001 0.000 0.261 158 G HA3 -0.013 3.947 3.960 0.001 0.000 0.261 158 G C 0.060 174.960 174.900 0.001 0.000 1.173 158 G CA -0.285 44.819 45.100 0.007 0.000 0.835 158 G HN 0.398 nan 8.290 nan 0.000 0.534 159 K N 1.786 122.177 120.400 -0.015 0.000 2.196 159 K HA -0.078 4.242 4.320 0.001 0.000 0.254 159 K C 0.573 177.160 176.600 -0.022 0.000 1.303 159 K CA 0.377 56.638 56.287 -0.043 0.000 1.306 159 K CB -0.126 32.321 32.500 -0.089 0.000 0.803 159 K HN 0.307 nan 8.250 nan 0.000 0.469 160 K N 0.791 121.191 120.400 0.001 0.000 3.048 160 K HA -0.284 4.036 4.320 0.001 0.000 0.274 160 K C 1.117 177.769 176.600 0.088 0.000 1.098 160 K CA 1.471 57.795 56.287 0.061 0.000 0.807 160 K CB -1.295 31.264 32.500 0.099 0.000 1.217 160 K HN 0.711 nan 8.250 nan 0.000 0.477 161 M N -3.050 116.581 119.600 0.051 0.000 2.460 161 M HA -0.008 4.473 4.480 0.001 0.000 0.263 161 M C 1.478 177.786 176.300 0.014 0.000 1.071 161 M CA 2.105 57.453 55.300 0.080 0.000 1.096 161 M CB 0.223 32.868 32.600 0.076 0.000 1.408 161 M HN 0.159 nan 8.290 nan 0.000 0.463 162 A N 0.222 122.949 122.820 -0.155 0.000 2.710 162 A HA 0.474 4.795 4.320 0.001 0.000 0.212 162 A C 1.091 178.281 177.584 -0.656 0.000 1.358 162 A CA 0.099 51.958 52.037 -0.296 0.000 1.048 162 A CB -0.511 18.500 19.000 0.018 0.000 1.345 162 A HN 0.504 nan 8.150 nan 0.000 0.583 163 G N 1.198 109.724 108.800 -0.457 0.000 2.391 163 G HA2 0.353 4.313 3.960 0.001 0.000 0.234 163 G HA3 0.353 4.313 3.960 0.001 0.000 0.234 163 G C 0.106 174.692 174.900 -0.522 0.000 1.284 163 G CA 0.503 45.399 45.100 -0.340 0.000 0.873 163 G HN 0.730 nan 8.290 nan 0.000 0.549 164 Q N 1.224 120.924 119.800 -0.167 0.000 2.245 164 Q HA 0.624 4.964 4.340 0.001 0.000 0.256 164 Q C -0.789 175.223 176.000 0.021 0.000 0.942 164 Q CA -1.044 54.777 55.803 0.030 0.000 0.896 164 Q CB 1.722 30.598 28.738 0.229 0.000 1.272 164 Q HN 0.378 nan 8.270 nan 0.000 0.442 165 M N 2.538 122.167 119.600 0.049 0.000 2.067 165 M HA 0.596 5.076 4.480 0.001 0.000 0.286 165 M C -1.017 175.303 176.300 0.033 0.000 0.922 165 M CA 0.172 55.488 55.300 0.026 0.000 0.937 165 M CB 0.781 33.385 32.600 0.005 0.000 1.550 165 M HN 1.024 nan 8.290 nan 0.000 0.433 166 G N 3.393 112.210 108.800 0.027 0.000 2.369 166 G HA2 0.004 3.964 3.960 0.001 0.000 0.295 166 G HA3 0.004 3.964 3.960 0.001 0.000 0.295 166 G C -1.759 173.153 174.900 0.019 0.000 1.298 166 G CA -0.887 44.226 45.100 0.023 0.000 0.940 166 G HN 0.672 nan 8.290 nan 0.000 0.536 167 N N 0.882 119.593 118.700 0.018 0.000 2.727 167 N HA 0.301 5.041 4.740 0.001 0.000 0.252 167 N C -1.115 174.406 175.510 0.017 0.000 1.283 167 N CA -0.295 52.765 53.050 0.016 0.000 0.782 167 N CB 0.918 39.414 38.487 0.015 0.000 1.199 167 N HN 0.440 nan 8.380 nan 0.000 0.520 168 E N 1.396 121.607 120.200 0.019 0.000 2.179 168 E HA 0.175 4.526 4.350 0.001 0.000 0.275 168 E C 0.346 176.959 176.600 0.022 0.000 0.945 168 E CA -0.581 55.831 56.400 0.021 0.000 0.792 168 E CB 1.557 31.272 29.700 0.025 0.000 1.125 168 E HN 0.461 nan 8.360 nan 0.000 0.397 169 R N 1.787 122.300 120.500 0.022 0.000 4.886 169 R HA 0.077 4.418 4.340 0.001 0.000 0.181 169 R C 0.449 176.764 176.300 0.026 0.000 1.989 169 R CA -0.056 56.058 56.100 0.023 0.000 1.623 169 R CB -0.648 29.666 30.300 0.023 0.000 1.383 169 R HN 0.165 nan 8.270 nan 0.000 0.847 170 V N 1.238 121.168 119.914 0.026 0.000 3.305 170 V HA -0.132 3.988 4.120 0.001 0.000 0.269 170 V C 0.195 176.306 176.094 0.029 0.000 1.157 170 V CA 1.279 63.596 62.300 0.029 0.000 1.157 170 V CB -0.480 31.361 31.823 0.030 0.000 0.772 170 V HN 0.835 nan 8.190 nan 0.000 0.498 171 T N 0.108 114.678 114.554 0.028 0.000 2.674 171 T HA -0.189 4.161 4.350 0.001 0.000 0.467 171 T C 0.647 175.365 174.700 0.029 0.000 0.780 171 T CA 0.983 63.101 62.100 0.029 0.000 3.122 171 T CB -1.027 67.859 68.868 0.031 0.000 1.283 171 T HN 0.452 nan 8.240 nan 0.000 0.386 172 V N 0.671 120.603 119.914 0.029 0.000 2.686 172 V HA 0.244 4.364 4.120 0.001 0.000 0.213 172 V C 0.883 176.994 176.094 0.029 0.000 1.163 172 V CA 0.986 63.303 62.300 0.029 0.000 1.208 172 V CB 0.828 32.669 31.823 0.030 0.000 0.840 172 V HN 0.622 nan 8.190 nan 0.000 0.505 173 Q N 0.056 119.873 119.800 0.029 0.000 2.633 173 Q HA 0.412 4.753 4.340 0.001 0.000 0.292 173 Q C -0.538 175.483 176.000 0.034 0.000 1.089 173 Q CA -0.002 55.820 55.803 0.030 0.000 0.811 173 Q CB 1.837 30.592 28.738 0.028 0.000 1.472 173 Q HN 0.721 nan 8.270 nan 0.000 0.464 174 S N 0.372 116.095 115.700 0.038 0.000 2.562 174 S HA 0.434 4.905 4.470 0.001 0.000 0.281 174 S C -0.266 174.361 174.600 0.046 0.000 1.333 174 S CA -0.262 57.966 58.200 0.046 0.000 1.052 174 S CB 0.137 63.370 63.200 0.054 0.000 0.884 174 S HN 0.332 nan 8.310 nan 0.000 0.506 175 L N 2.301 123.557 121.223 0.054 0.000 2.333 175 L HA 0.488 4.828 4.340 0.001 0.000 0.269 175 L C 0.031 176.940 176.870 0.065 0.000 1.010 175 L CA -0.653 54.218 54.840 0.052 0.000 0.818 175 L CB 1.455 43.541 42.059 0.045 0.000 1.306 175 L HN 0.666 nan 8.230 nan 0.000 0.430 176 D N 1.476 121.907 120.400 0.052 0.000 2.383 176 D HA 0.190 4.830 4.640 0.001 0.000 0.252 176 D C -0.246 176.092 176.300 0.063 0.000 1.166 176 D CA -0.049 53.981 54.000 0.050 0.000 0.879 176 D CB 1.661 42.478 40.800 0.028 0.000 1.164 176 D HN 0.295 nan 8.370 nan 0.000 0.462 177 V N 1.028 120.989 119.914 0.078 0.000 2.555 177 V HA 0.087 4.208 4.120 0.001 0.000 0.286 177 V C 1.317 177.429 176.094 0.030 0.000 1.044 177 V CA -0.482 61.862 62.300 0.073 0.000 1.026 177 V CB 1.051 32.943 31.823 0.114 0.000 0.981 177 V HN 0.431 nan 8.190 nan 0.000 0.480 178 V N 1.045 120.981 119.914 0.035 0.000 3.565 178 V HA 0.492 4.612 4.120 0.001 0.000 0.260 178 V C 0.818 176.928 176.094 0.027 0.000 1.231 178 V CA 0.442 62.761 62.300 0.032 0.000 1.100 178 V CB -0.384 31.468 31.823 0.048 0.000 0.807 178 V HN 0.991 nan 8.190 nan 0.000 0.454 179 R N -0.953 119.564 120.500 0.029 0.000 2.739 179 R HA 0.726 5.067 4.340 0.001 0.000 0.271 179 R C -2.255 174.068 176.300 0.038 0.000 1.010 179 R CA -0.376 55.738 56.100 0.022 0.000 0.897 179 R CB 2.816 33.129 30.300 0.022 0.000 1.236 179 R HN 0.055 nan 8.270 nan 0.000 0.466 180 V N 2.970 122.905 119.914 0.034 0.000 2.443 180 V HA 0.424 4.544 4.120 0.001 0.000 0.293 180 V C -1.609 174.509 176.094 0.041 0.000 1.021 180 V CA -0.483 61.852 62.300 0.059 0.000 0.848 180 V CB 1.824 33.702 31.823 0.092 0.000 0.998 180 V HN 0.757 nan 8.190 nan 0.000 0.424 181 D N 7.101 127.526 120.400 0.040 0.000 2.479 181 D HA 0.483 5.124 4.640 0.001 0.000 0.247 181 D C 0.422 176.740 176.300 0.029 0.000 1.119 181 D CA 0.085 54.102 54.000 0.028 0.000 0.922 181 D CB 1.843 42.656 40.800 0.021 0.000 1.014 181 D HN 0.732 nan 8.370 nan 0.000 0.510 182 A N 1.287 124.126 122.820 0.031 0.000 2.346 182 A HA 0.185 4.505 4.320 0.001 0.000 0.255 182 A C 1.366 178.960 177.584 0.018 0.000 1.113 182 A CA 0.153 52.208 52.037 0.029 0.000 0.798 182 A CB 0.557 19.577 19.000 0.034 0.000 1.073 182 A HN 0.695 nan 8.150 nan 0.000 0.502 183 E N -1.754 118.454 120.200 0.013 0.000 5.142 183 E HA -0.385 3.965 4.350 0.001 0.000 0.169 183 E C 1.600 178.204 176.600 0.007 0.000 1.322 183 E CA 1.894 58.298 56.400 0.008 0.000 2.174 183 E CB -0.771 28.933 29.700 0.006 0.000 1.883 183 E HN 0.655 nan 8.360 nan 0.000 0.358 184 R N 0.667 121.172 120.500 0.009 0.000 2.105 184 R HA -0.014 4.326 4.340 0.001 0.000 0.239 184 R C 0.927 177.232 176.300 0.009 0.000 1.135 184 R CA 1.555 57.660 56.100 0.009 0.000 0.967 184 R CB -0.460 29.847 30.300 0.011 0.000 0.861 184 R HN 0.498 nan 8.270 nan 0.000 0.442 185 N N -1.301 117.406 118.700 0.013 0.000 2.782 185 N HA -0.189 4.551 4.740 0.001 0.000 0.251 185 N C -1.216 174.305 175.510 0.018 0.000 1.101 185 N CA 0.583 53.641 53.050 0.014 0.000 0.764 185 N CB -1.536 36.954 38.487 0.005 0.000 1.122 185 N HN 0.066 nan 8.380 nan 0.000 0.561 186 L N 0.719 121.955 121.223 0.023 0.000 2.367 186 L HA 0.366 4.706 4.340 0.001 0.000 0.275 186 L C 0.396 177.291 176.870 0.042 0.000 1.129 186 L CA 0.267 55.123 54.840 0.027 0.000 0.839 186 L CB 0.610 42.683 42.059 0.023 0.000 1.133 186 L HN 0.077 nan 8.230 nan 0.000 0.453 187 L N 4.474 125.724 121.223 0.045 0.000 2.362 187 L HA 0.509 4.850 4.340 0.001 0.000 0.271 187 L C -0.892 176.010 176.870 0.054 0.000 1.002 187 L CA -0.473 54.406 54.840 0.065 0.000 0.818 187 L CB 1.679 43.795 42.059 0.096 0.000 1.298 187 L HN 0.225 nan 8.230 nan 0.000 0.420 188 L N 3.597 124.854 121.223 0.056 0.000 2.264 188 L HA 0.526 4.867 4.340 0.001 0.000 0.287 188 L C -0.382 176.520 176.870 0.053 0.000 1.039 188 L CA -0.011 54.857 54.840 0.046 0.000 0.829 188 L CB 1.375 43.458 42.059 0.041 0.000 1.211 188 L HN 0.259 nan 8.230 nan 0.000 0.427 189 V N 2.960 122.904 119.914 0.050 0.000 2.532 189 V HA 0.336 4.456 4.120 0.001 0.000 0.295 189 V C 0.447 176.566 176.094 0.043 0.000 1.041 189 V CA -1.240 61.092 62.300 0.053 0.000 0.926 189 V CB 1.740 33.594 31.823 0.051 0.000 0.992 189 V HN 0.605 nan 8.190 nan 0.000 0.457 190 K N 2.745 123.170 120.400 0.041 0.000 2.453 190 K HA 0.145 4.465 4.320 0.001 0.000 0.280 190 K C 1.517 178.134 176.600 0.029 0.000 1.045 190 K CA 0.943 57.249 56.287 0.032 0.000 1.059 190 K CB -0.045 32.472 32.500 0.029 0.000 0.901 190 K HN 0.977 nan 8.250 nan 0.000 0.475 191 G N 3.733 112.548 108.800 0.025 0.000 3.389 191 G HA2 -0.414 3.547 3.960 0.001 0.000 0.346 191 G HA3 -0.414 3.547 3.960 0.001 0.000 0.346 191 G C 0.476 175.389 174.900 0.021 0.000 2.081 191 G CA 1.143 46.256 45.100 0.021 0.000 2.341 191 G HN 0.870 nan 8.290 nan 0.000 0.897 192 A N -0.428 122.406 122.820 0.023 0.000 3.253 192 A HA 0.652 4.972 4.320 0.001 0.000 0.290 192 A C 0.094 177.692 177.584 0.023 0.000 0.950 192 A CA 0.077 52.127 52.037 0.022 0.000 0.986 192 A CB 0.874 19.887 19.000 0.021 0.000 1.104 192 A HN 0.902 nan 8.150 nan 0.000 0.481 193 V N 2.856 122.784 119.914 0.023 0.000 2.450 193 V HA 0.156 4.277 4.120 0.001 0.000 0.281 193 V C -1.519 174.586 176.094 0.019 0.000 1.019 193 V CA -0.698 61.615 62.300 0.022 0.000 1.062 193 V CB -0.189 31.646 31.823 0.021 0.000 0.979 193 V HN 0.660 nan 8.190 nan 0.000 0.477 194 P HA 0.439 nan 4.420 nan 0.000 0.276 194 P C 0.193 177.502 177.300 0.015 0.000 1.261 194 P CA 0.332 63.443 63.100 0.018 0.000 0.800 194 P CB 0.948 32.660 31.700 0.020 0.000 1.066 195 G N -0.280 108.529 108.800 0.014 0.000 3.450 195 G HA2 0.211 4.172 3.960 0.001 0.000 0.668 195 G HA3 0.211 4.172 3.960 0.001 0.000 0.668 195 G C -0.300 174.606 174.900 0.010 0.000 0.941 195 G CA -0.279 44.829 45.100 0.012 0.000 0.766 195 G HN 0.668 nan 8.290 nan 0.000 0.451 196 A N 3.047 125.872 122.820 0.009 0.000 2.273 196 A HA 0.806 5.127 4.320 0.001 0.000 0.320 196 A C 1.438 179.025 177.584 0.005 0.000 1.358 196 A CA 0.704 52.745 52.037 0.007 0.000 0.910 196 A CB 0.471 19.474 19.000 0.006 0.000 1.159 196 A HN 2.075 nan 8.150 nan 0.000 0.526 197 T N -0.542 114.015 114.554 0.005 0.000 2.915 197 T HA 0.225 4.576 4.350 0.001 0.000 0.269 197 T C 1.112 175.816 174.700 0.006 0.000 1.071 197 T CA 1.331 63.434 62.100 0.005 0.000 1.132 197 T CB 0.118 68.989 68.868 0.004 0.000 0.878 197 T HN 1.560 nan 8.240 nan 0.000 0.479 198 G N -0.530 108.274 108.800 0.007 0.000 4.782 198 G HA2 0.341 4.302 3.960 0.001 0.000 0.221 198 G HA3 0.341 4.302 3.960 0.001 0.000 0.221 198 G C -0.267 174.637 174.900 0.008 0.000 0.706 198 G CA 0.149 45.253 45.100 0.007 0.000 1.108 198 G HN 0.639 nan 8.290 nan 0.000 0.722 199 S N 0.026 115.730 115.700 0.007 0.000 2.652 199 S HA 0.403 4.874 4.470 0.001 0.000 0.273 199 S C -0.445 174.158 174.600 0.006 0.000 1.172 199 S CA -0.457 57.748 58.200 0.008 0.000 1.009 199 S CB 1.171 64.377 63.200 0.010 0.000 1.094 199 S HN 0.066 nan 8.310 nan 0.000 0.471 200 D N 2.962 123.365 120.400 0.005 0.000 2.340 200 D HA 0.159 4.800 4.640 0.001 0.000 0.220 200 D C 0.679 176.979 176.300 0.000 0.000 1.039 200 D CA 0.251 54.252 54.000 0.002 0.000 0.866 200 D CB -0.066 40.734 40.800 0.001 0.000 0.913 200 D HN 0.554 nan 8.370 nan 0.000 0.523 201 L N -0.067 121.157 121.223 0.003 0.000 0.586 201 L HA -0.240 4.100 4.340 0.001 0.000 0.356 201 L C -0.960 175.910 176.870 -0.001 0.000 0.969 201 L CA 0.471 55.311 54.840 0.001 0.000 1.223 201 L CB 0.023 42.081 42.059 -0.002 0.000 0.020 201 L HN 0.092 nan 8.230 nan 0.000 0.091 202 I N 0.461 121.029 120.570 -0.003 0.000 2.947 202 I HA 0.752 4.922 4.170 0.001 0.000 0.301 202 I C -1.274 174.833 176.117 -0.017 0.000 1.453 202 I CA -0.127 61.167 61.300 -0.010 0.000 0.984 202 I CB 2.022 40.023 38.000 0.001 0.000 1.333 202 I HN 0.714 nan 8.210 nan 0.000 0.475 203 V N 2.837 122.730 119.914 -0.035 0.000 3.007 203 V HA 0.762 4.882 4.120 0.001 0.000 0.311 203 V C -1.355 174.709 176.094 -0.051 0.000 1.120 203 V CA -0.517 61.752 62.300 -0.051 0.000 0.980 203 V CB 1.929 33.695 31.823 -0.095 0.000 1.033 203 V HN 0.861 nan 8.190 nan 0.000 0.429 204 K N 1.942 122.319 120.400 -0.038 0.000 3.306 204 K HA 0.425 4.745 4.320 0.001 0.000 0.169 204 K C -2.638 173.961 176.600 -0.002 0.000 1.110 204 K CA -0.980 55.295 56.287 -0.020 0.000 0.783 204 K CB 1.365 33.875 32.500 0.017 0.000 0.958 204 K HN 0.461 nan 8.250 nan 0.000 0.581 205 P HA -0.139 nan 4.420 nan 0.000 0.231 205 P C 0.576 177.938 177.300 0.103 0.000 1.158 205 P CA 0.988 64.121 63.100 0.056 0.000 0.763 205 P CB 0.300 32.021 31.700 0.035 0.000 0.805 206 A N -0.836 122.028 122.820 0.072 0.000 2.470 206 A HA 0.205 4.525 4.320 0.001 0.000 0.251 206 A C 1.688 179.305 177.584 0.055 0.000 1.245 206 A CA -0.109 51.971 52.037 0.070 0.000 0.932 206 A CB -0.643 18.399 19.000 0.070 0.000 1.037 206 A HN 0.025 nan 8.150 nan 0.000 0.522 207 V N 0.446 120.390 119.914 0.050 0.000 2.982 207 V HA -0.187 3.934 4.120 0.001 0.000 0.265 207 V C 1.850 177.970 176.094 0.043 0.000 1.122 207 V CA 1.910 64.239 62.300 0.048 0.000 1.143 207 V CB -0.663 31.190 31.823 0.050 0.000 0.726 207 V HN 0.565 nan 8.190 nan 0.000 0.507 208 K N 0.066 120.491 120.400 0.042 0.000 2.555 208 K HA 0.176 4.497 4.320 0.001 0.000 0.193 208 K C 0.646 177.265 176.600 0.032 0.000 1.032 208 K CA 0.500 56.809 56.287 0.036 0.000 1.004 208 K CB 0.102 32.624 32.500 0.037 0.000 0.804 208 K HN 0.578 nan 8.250 nan 0.000 0.496 209 A N 0.000 122.840 122.820 0.033 0.000 2.254 209 A HA 0.000 4.320 4.320 0.001 0.000 0.244 209 A CA 0.000 52.055 52.037 0.030 0.000 0.836 209 A CB 0.000 19.018 19.000 0.030 0.000 0.831 209 A HN 0.000 nan 8.150 nan 0.000 0.486