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 2vxq_1_L DATA FIRST_RESID 1 DATA SEQUENCE EIEMTQSPSS LSASVGDRVT IScRASQRIN TYLNWYQHKP GKAPKLLIYA DATA SEQUENCE ASSLQSGVPS RFSGSGYGTD FTLTISSLQP EDFASYYcQE SLSASYTFGQ DATA SEQUENCE GTKVEIKRTV AAPSVFIFPP SDEQLKSGTA SVVcLLNNFY PREAKVQWKV DATA SEQUENCE DNALQSGNSQ ESVTEQDSKD STYSLSSTLT LSKADYEKHK VYAcEVTHQG DATA SEQUENCE LSSPVTKSFN RGE 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.583 176.600 -0.028 0.000 1.382 1 E CA 0.000 56.382 56.400 -0.030 0.000 0.976 1 E CB 0.000 29.690 29.700 -0.016 0.000 0.812 2 I N 1.992 122.539 120.570 -0.038 0.000 2.354 2 I HA 0.255 4.420 4.170 -0.009 0.000 0.292 2 I C -0.146 175.962 176.117 -0.014 0.000 0.989 2 I CA -0.716 60.566 61.300 -0.030 0.000 1.188 2 I CB 1.340 39.307 38.000 -0.054 0.000 1.342 2 I HN 0.256 nan 8.210 nan 0.000 0.457 3 E N 6.584 126.787 120.200 0.005 0.000 2.216 3 E HA 0.515 4.860 4.350 -0.009 0.000 0.279 3 E C -0.823 175.795 176.600 0.029 0.000 0.997 3 E CA -0.450 55.964 56.400 0.022 0.000 0.817 3 E CB 1.244 30.962 29.700 0.029 0.000 1.096 3 E HN 0.290 nan 8.360 nan 0.000 0.393 4 M N 2.277 121.901 119.600 0.039 0.000 2.134 4 M HA 0.323 4.797 4.480 -0.009 0.000 0.310 4 M C -0.791 175.553 176.300 0.073 0.000 0.966 4 M CA -0.756 54.571 55.300 0.044 0.000 0.922 4 M CB 1.007 33.618 32.600 0.018 0.000 1.537 4 M HN 0.542 nan 8.290 nan 0.000 0.424 5 T N 0.970 115.573 114.554 0.081 0.000 2.840 5 T HA 0.674 5.019 4.350 -0.009 0.000 0.287 5 T C -0.397 174.372 174.700 0.116 0.000 0.991 5 T CA -0.821 61.335 62.100 0.093 0.000 0.964 5 T CB 1.675 70.591 68.868 0.080 0.000 0.954 5 T HN 0.625 nan 8.240 nan 0.000 0.438 6 Q N 1.730 121.607 119.800 0.128 0.000 2.222 6 Q HA 0.682 5.017 4.340 -0.009 0.000 0.252 6 Q C -0.539 175.544 176.000 0.138 0.000 0.926 6 Q CA -0.934 54.969 55.803 0.166 0.000 0.899 6 Q CB 1.954 30.806 28.738 0.189 0.000 1.250 6 Q HN 0.748 nan 8.270 nan 0.000 0.441 7 S N 1.654 117.443 115.700 0.149 0.000 2.547 7 S HA 0.615 5.080 4.470 -0.009 0.000 0.281 7 S C -2.579 172.084 174.600 0.104 0.000 1.118 7 S CA -1.598 56.668 58.200 0.110 0.000 0.947 7 S CB 1.299 64.556 63.200 0.094 0.000 1.053 7 S HN 0.366 nan 8.310 nan 0.000 0.482 8 P HA 0.268 nan 4.420 nan 0.000 0.289 8 P C 0.546 177.892 177.300 0.076 0.000 1.299 8 P CA -0.345 62.796 63.100 0.069 0.000 0.766 8 P CB 0.685 32.418 31.700 0.055 0.000 1.226 9 S N -1.069 114.671 115.700 0.066 0.000 2.377 9 S HA 0.030 4.495 4.470 -0.009 0.000 0.223 9 S C 0.809 175.448 174.600 0.065 0.000 1.030 9 S CA 1.035 59.273 58.200 0.064 0.000 0.970 9 S CB -0.511 62.723 63.200 0.056 0.000 0.830 9 S HN 0.740 nan 8.310 nan 0.000 0.473 10 S N 0.165 115.904 115.700 0.065 0.000 2.579 10 S HA 0.714 5.179 4.470 -0.009 0.000 0.272 10 S C -1.225 173.417 174.600 0.070 0.000 1.141 10 S CA -0.956 57.288 58.200 0.074 0.000 0.843 10 S CB 1.694 64.937 63.200 0.071 0.000 1.122 10 S HN 0.625 nan 8.310 nan 0.000 0.468 11 L N -1.442 119.828 121.223 0.079 0.000 2.469 11 L HA 0.968 5.303 4.340 -0.009 0.000 0.256 11 L C -0.692 176.230 176.870 0.085 0.000 1.006 11 L CA -0.678 54.204 54.840 0.069 0.000 0.832 11 L CB 1.687 43.776 42.059 0.050 0.000 1.421 11 L HN 0.740 nan 8.230 nan 0.000 0.410 12 S N 0.694 116.441 115.700 0.080 0.000 2.519 12 S HA 0.968 5.433 4.470 -0.009 0.000 0.309 12 S C -0.686 173.954 174.600 0.067 0.000 1.100 12 S CA 0.315 58.573 58.200 0.095 0.000 1.059 12 S CB 1.058 64.329 63.200 0.119 0.000 1.008 12 S HN 1.389 nan 8.310 nan 0.000 0.478 13 A N 3.350 126.204 122.820 0.056 0.000 2.556 13 A HA 0.825 5.139 4.320 -0.009 0.000 0.294 13 A C -0.452 177.139 177.584 0.011 0.000 1.091 13 A CA -0.704 51.348 52.037 0.025 0.000 0.704 13 A CB 1.625 20.629 19.000 0.007 0.000 1.300 13 A HN 0.694 nan 8.150 nan 0.000 0.406 14 S N -0.205 115.490 115.700 -0.008 0.000 2.616 14 S HA 0.463 4.928 4.470 -0.009 0.000 0.277 14 S C 0.268 174.849 174.600 -0.032 0.000 1.234 14 S CA -0.527 57.656 58.200 -0.028 0.000 1.028 14 S CB 1.310 64.492 63.200 -0.030 0.000 0.988 14 S HN 0.705 nan 8.310 nan 0.000 0.522 15 V N 2.442 122.332 119.914 -0.041 0.000 2.644 15 V HA 0.286 4.401 4.120 -0.009 0.000 0.305 15 V C 1.541 177.611 176.094 -0.041 0.000 1.053 15 V CA 1.733 64.010 62.300 -0.038 0.000 1.186 15 V CB -0.099 31.700 31.823 -0.039 0.000 0.895 15 V HN 1.284 nan 8.190 nan 0.000 0.490 16 G N 3.705 112.476 108.800 -0.047 0.000 2.217 16 G HA2 -0.197 3.758 3.960 -0.009 0.000 0.246 16 G HA3 -0.197 3.758 3.960 -0.009 0.000 0.246 16 G C -0.025 174.843 174.900 -0.054 0.000 0.990 16 G CA 0.089 45.159 45.100 -0.050 0.000 0.627 16 G HN 0.683 nan 8.290 nan 0.000 0.522 17 D N 0.412 120.781 120.400 -0.052 0.000 2.372 17 D HA 0.391 5.026 4.640 -0.009 0.000 0.243 17 D C 0.881 177.138 176.300 -0.072 0.000 1.121 17 D CA -0.206 53.763 54.000 -0.052 0.000 0.898 17 D CB 0.631 41.407 40.800 -0.040 0.000 1.202 17 D HN 0.404 nan 8.370 nan 0.000 0.428 18 R N 1.654 122.111 120.500 -0.070 0.000 2.316 18 R HA 0.296 4.631 4.340 -0.009 0.000 0.314 18 R C -1.166 175.082 176.300 -0.087 0.000 1.069 18 R CA -0.314 55.733 56.100 -0.088 0.000 0.959 18 R CB 0.259 30.514 30.300 -0.074 0.000 0.987 18 R HN 0.142 nan 8.270 nan 0.000 0.446 19 V N 4.263 124.106 119.914 -0.118 0.000 2.459 19 V HA 0.366 4.480 4.120 -0.009 0.000 0.295 19 V C 0.036 176.043 176.094 -0.146 0.000 1.029 19 V CA -0.609 61.621 62.300 -0.118 0.000 0.874 19 V CB 1.931 33.676 31.823 -0.130 0.000 0.985 19 V HN 0.967 nan 8.190 nan 0.000 0.438 20 T N 2.955 117.439 114.554 -0.116 0.000 2.863 20 T HA 0.833 5.178 4.350 -0.009 0.000 0.285 20 T C -0.869 173.764 174.700 -0.113 0.000 1.009 20 T CA -0.600 61.422 62.100 -0.130 0.000 0.989 20 T CB 1.667 70.486 68.868 -0.082 0.000 1.004 20 T HN 0.359 nan 8.240 nan 0.000 0.455 21 I N 1.891 122.365 120.570 -0.160 0.000 2.545 21 I HA 0.468 4.633 4.170 -0.009 0.000 0.292 21 I C -0.120 176.024 176.117 0.044 0.000 1.040 21 I CA -0.900 60.358 61.300 -0.070 0.000 1.068 21 I CB 2.524 40.443 38.000 -0.135 0.000 1.251 21 I HN 0.674 nan 8.210 nan 0.000 0.424 22 S N 3.510 119.327 115.700 0.194 0.000 2.593 22 S HA 0.583 5.047 4.470 -0.009 0.000 0.297 22 S C -0.998 173.864 174.600 0.436 0.000 1.112 22 S CA -0.608 57.776 58.200 0.305 0.000 1.043 22 S CB 2.082 65.392 63.200 0.184 0.000 1.054 22 S HN 0.732 nan 8.310 nan 0.000 0.516 23 c N 2.737 121.609 118.600 0.455 0.000 2.551 23 c HA 0.721 5.286 4.570 -0.009 0.000 0.332 23 c C -0.701 173.566 174.090 0.295 0.000 1.139 23 c CA -0.625 55.890 56.329 0.311 0.000 1.328 23 c CB 0.642 43.216 42.510 0.107 0.000 1.903 23 c HN 1.049 nan 8.230 nan 0.000 0.459 24 R N 4.389 125.008 120.500 0.198 0.000 2.437 24 R HA 0.743 5.078 4.340 -0.009 0.000 0.310 24 R C -0.371 176.014 176.300 0.141 0.000 0.955 24 R CA -0.121 56.084 56.100 0.175 0.000 0.851 24 R CB 1.519 31.889 30.300 0.117 0.000 1.161 24 R HN 0.948 nan 8.270 nan 0.000 0.446 25 A N 2.256 125.177 122.820 0.169 0.000 2.310 25 A HA 0.253 4.567 4.320 -0.009 0.000 0.299 25 A C 0.920 178.550 177.584 0.076 0.000 1.147 25 A CA -0.325 51.778 52.037 0.110 0.000 0.818 25 A CB 1.087 20.173 19.000 0.143 0.000 1.096 25 A HN 0.968 nan 8.150 nan 0.000 0.495 26 S N 0.796 116.525 115.700 0.048 0.000 2.481 26 S HA 0.016 4.480 4.470 -0.009 0.000 0.231 26 S C 0.600 175.218 174.600 0.031 0.000 0.996 26 S CA 0.899 59.121 58.200 0.036 0.000 0.942 26 S CB -0.450 62.765 63.200 0.025 0.000 0.768 26 S HN 0.929 nan 8.310 nan 0.000 0.520 27 Q N -0.099 119.720 119.800 0.033 0.000 2.553 27 Q HA 0.453 4.787 4.340 -0.009 0.000 0.293 27 Q C -0.929 175.095 176.000 0.040 0.000 1.038 27 Q CA -1.290 54.530 55.803 0.029 0.000 0.777 27 Q CB 1.085 29.832 28.738 0.016 0.000 1.487 27 Q HN 0.159 nan 8.270 nan 0.000 0.426 28 R N 1.478 122.000 120.500 0.036 0.000 2.502 28 R HA 0.100 4.434 4.340 -0.009 0.000 0.292 28 R C 0.313 176.636 176.300 0.039 0.000 0.998 28 R CA 0.519 56.637 56.100 0.030 0.000 1.056 28 R CB 0.018 30.339 30.300 0.035 0.000 0.939 28 R HN 0.776 nan 8.270 nan 0.000 0.411 29 I N 1.039 121.636 120.570 0.045 0.000 3.817 29 I HA 0.278 4.442 4.170 -0.009 0.000 0.325 29 I C -0.295 175.818 176.117 -0.006 0.000 1.550 29 I CA -0.916 60.447 61.300 0.104 0.000 1.100 29 I CB 0.079 38.138 38.000 0.098 0.000 1.216 29 I HN 0.640 nan 8.210 nan 0.000 0.481 30 N N 2.529 121.028 118.700 -0.335 0.000 1.241 30 N HA -0.292 4.443 4.740 -0.009 0.000 0.135 30 N C 0.995 176.126 175.510 -0.632 0.000 0.723 30 N CA 3.196 55.714 53.050 -0.887 0.000 0.950 30 N CB -1.264 36.906 38.487 -0.529 0.000 1.215 30 N HN 0.660 nan 8.380 nan 0.000 0.520 31 T N -3.609 110.666 114.554 -0.464 0.000 3.266 31 T HA 0.360 4.705 4.350 -0.009 0.000 0.278 31 T C -0.018 174.546 174.700 -0.225 0.000 1.010 31 T CA -0.278 61.727 62.100 -0.158 0.000 0.909 31 T CB -0.877 67.978 68.868 -0.021 0.000 1.122 31 T HN 0.424 nan 8.240 nan 0.000 0.536 32 Y N 2.292 122.533 120.300 -0.097 0.000 2.623 32 Y HA 0.484 5.031 4.550 -0.005 0.000 0.341 32 Y C 0.249 176.005 175.900 -0.241 0.000 1.292 32 Y CA -1.035 56.995 58.100 -0.117 0.000 1.840 32 Y CB 0.043 38.439 38.460 -0.106 0.000 1.865 32 Y HN 0.238 nan 8.280 nan 0.000 0.440 33 L N 3.095 124.213 121.223 -0.176 0.000 2.562 33 L HA 0.469 4.804 4.340 -0.009 0.000 0.266 33 L C -1.815 174.877 176.870 -0.297 0.000 0.949 33 L CA -0.347 54.228 54.840 -0.442 0.000 0.879 33 L CB 1.646 43.072 42.059 -1.056 0.000 1.278 33 L HN 0.434 nan 8.230 nan 0.000 0.404 34 N N 3.519 122.036 118.700 -0.304 0.000 2.362 34 N HA 0.533 5.267 4.740 -0.009 0.000 0.299 34 N C -1.569 173.713 175.510 -0.380 0.000 1.170 34 N CA -0.218 52.694 53.050 -0.230 0.000 0.825 34 N CB 1.792 40.171 38.487 -0.179 0.000 1.299 34 N HN 0.485 nan 8.380 nan 0.000 0.502 35 W N 0.638 121.827 121.300 -0.185 0.000 2.702 35 W HA 0.457 5.109 4.660 -0.015 0.000 0.331 35 W C -0.792 175.574 176.519 -0.255 0.000 1.049 35 W CA -0.534 56.775 57.345 -0.060 0.000 1.230 35 W CB 1.003 30.481 29.460 0.031 0.000 1.408 35 W HN 0.360 nan 8.180 nan 0.000 0.492 36 Y N 1.164 121.738 120.300 0.456 0.000 2.485 36 Y HA 0.370 4.915 4.550 -0.007 0.000 0.345 36 Y C 0.043 176.114 175.900 0.285 0.000 0.998 36 Y CA -1.348 56.932 58.100 0.301 0.000 1.059 36 Y CB 1.933 40.543 38.460 0.250 0.000 1.234 36 Y HN 0.287 nan 8.280 nan 0.000 0.461 37 Q N 2.817 122.747 119.800 0.217 0.000 2.271 37 Q HA 0.278 4.613 4.340 -0.009 0.000 0.258 37 Q C -1.591 174.428 176.000 0.032 0.000 0.936 37 Q CA -0.585 55.148 55.803 -0.115 0.000 0.909 37 Q CB 0.986 29.586 28.738 -0.229 0.000 1.253 37 Q HN 0.907 nan 8.270 nan 0.000 0.440 38 H N 4.122 123.100 119.070 -0.153 0.000 2.991 38 H HA 0.320 4.870 4.556 -0.010 0.000 0.304 38 H C -1.061 174.200 175.328 -0.111 0.000 1.040 38 H CA -0.688 55.324 56.048 -0.060 0.000 1.410 38 H CB 0.848 30.654 29.762 0.074 0.000 1.529 38 H HN 0.515 nan 8.280 nan 0.000 0.509 39 K N 6.019 126.359 120.400 -0.101 0.000 2.258 39 K HA 0.230 4.545 4.320 -0.009 0.000 0.284 39 K C -2.565 173.884 176.600 -0.251 0.000 1.051 39 K CA -1.811 54.352 56.287 -0.207 0.000 0.923 39 K CB 1.095 33.474 32.500 -0.201 0.000 1.046 39 K HN 0.422 nan 8.250 nan 0.000 0.474 40 P HA -0.102 nan 4.420 nan 0.000 0.264 40 P C 0.673 177.926 177.300 -0.079 0.000 1.183 40 P CA 0.888 63.874 63.100 -0.190 0.000 0.763 40 P CB 0.502 32.169 31.700 -0.056 0.000 0.807 41 G N 0.830 109.600 108.800 -0.049 0.000 2.179 41 G HA2 -0.207 3.747 3.960 -0.009 0.000 0.260 41 G HA3 -0.207 3.747 3.960 -0.009 0.000 0.260 41 G C 0.126 175.039 174.900 0.021 0.000 0.977 41 G CA 0.068 45.169 45.100 0.001 0.000 0.641 41 G HN 0.526 nan 8.290 nan 0.000 0.533 42 K N -0.061 120.364 120.400 0.041 0.000 2.350 42 K HA 0.816 5.130 4.320 -0.009 0.000 0.241 42 K C 0.326 177.008 176.600 0.137 0.000 0.994 42 K CA -0.132 56.193 56.287 0.062 0.000 0.839 42 K CB 1.770 34.290 32.500 0.033 0.000 1.244 42 K HN 0.667 nan 8.250 nan 0.000 0.443 43 A N 2.140 124.994 122.820 0.058 0.000 2.407 43 A HA 0.414 4.729 4.320 -0.009 0.000 0.248 43 A C -2.154 175.416 177.584 -0.024 0.000 1.082 43 A CA -0.925 51.104 52.037 -0.013 0.000 0.785 43 A CB -0.608 18.369 19.000 -0.037 0.000 1.020 43 A HN 0.310 nan 8.150 nan 0.000 0.489 44 P HA 0.151 nan 4.420 nan 0.000 0.267 44 P C -0.577 176.725 177.300 0.004 0.000 1.201 44 P CA 0.156 63.136 63.100 -0.200 0.000 0.775 44 P CB 0.383 31.802 31.700 -0.469 0.000 0.854 45 K N 2.523 122.991 120.400 0.112 0.000 2.463 45 K HA 0.372 4.687 4.320 -0.009 0.000 0.255 45 K C -1.048 175.663 176.600 0.185 0.000 0.942 45 K CA -0.987 55.366 56.287 0.110 0.000 0.814 45 K CB 0.793 33.305 32.500 0.020 0.000 1.122 45 K HN 0.237 nan 8.250 nan 0.000 0.425 46 L N 6.116 127.433 121.223 0.156 0.000 2.477 46 L HA 0.111 4.446 4.340 -0.009 0.000 0.272 46 L C 0.086 176.913 176.870 -0.070 0.000 1.157 46 L CA 0.548 55.345 54.840 -0.071 0.000 0.889 46 L CB 0.349 42.377 42.059 -0.052 0.000 1.158 46 L HN 0.876 nan 8.230 nan 0.000 0.473 47 L N 5.213 126.371 121.223 -0.108 0.000 2.262 47 L HA 0.267 4.602 4.340 -0.009 0.000 0.197 47 L C 0.094 176.978 176.870 0.024 0.000 1.073 47 L CA 0.162 54.954 54.840 -0.080 0.000 0.800 47 L CB 0.053 42.035 42.059 -0.129 0.000 0.987 47 L HN 0.452 nan 8.230 nan 0.000 0.470 48 I N -0.574 120.037 120.570 0.068 0.000 2.647 48 I HA 0.300 4.465 4.170 -0.009 0.000 0.295 48 I C -1.005 175.181 176.117 0.115 0.000 1.078 48 I CA -0.643 60.720 61.300 0.105 0.000 1.048 48 I CB 1.818 39.955 38.000 0.228 0.000 1.239 48 I HN 0.041 nan 8.210 nan 0.000 0.421 49 Y N 2.109 122.416 120.300 0.012 0.000 2.634 49 Y HA 0.775 5.324 4.550 -0.003 0.000 0.340 49 Y C 0.567 176.479 175.900 0.020 0.000 1.058 49 Y CA -1.337 56.753 58.100 -0.017 0.000 1.081 49 Y CB 1.247 39.690 38.460 -0.029 0.000 1.295 49 Y HN 0.750 nan 8.280 nan 0.000 0.487 50 A N 0.853 123.731 122.820 0.098 0.000 2.745 50 A HA 0.033 4.348 4.320 -0.009 0.000 0.296 50 A C 1.595 179.164 177.584 -0.026 0.000 1.500 50 A CA 2.200 54.250 52.037 0.021 0.000 0.766 50 A CB -2.239 16.784 19.000 0.039 0.000 1.030 50 A HN 2.793 nan 8.150 nan 0.000 0.489 51 A N -2.881 119.940 122.820 0.002 0.000 2.617 51 A HA -0.247 4.067 4.320 -0.009 0.000 0.236 51 A C 2.228 179.904 177.584 0.153 0.000 0.514 51 A CA 2.859 54.973 52.037 0.128 0.000 1.126 51 A CB -2.223 16.934 19.000 0.262 0.000 1.393 51 A HN 2.532 nan 8.150 nan 0.000 0.693 52 S N -2.109 113.606 115.700 0.025 0.000 2.817 52 S HA 0.524 4.989 4.470 -0.009 0.000 0.262 52 S C 0.244 174.778 174.600 -0.110 0.000 1.051 52 S CA 0.916 59.117 58.200 0.002 0.000 1.185 52 S CB 0.161 63.378 63.200 0.027 0.000 1.152 52 S HN 1.021 nan 8.310 nan 0.000 0.653 53 S N 2.739 118.257 115.700 -0.304 0.000 2.499 53 S HA 0.508 4.973 4.470 -0.009 0.000 0.275 53 S C -0.487 173.881 174.600 -0.386 0.000 1.257 53 S CA -0.466 57.442 58.200 -0.487 0.000 1.050 53 S CB 0.874 63.447 63.200 -1.045 0.000 0.937 53 S HN 0.499 nan 8.310 nan 0.000 0.490 54 L N 4.297 125.438 121.223 -0.137 0.000 2.313 54 L HA 0.351 4.686 4.340 -0.009 0.000 0.282 54 L C 0.167 177.100 176.870 0.104 0.000 1.092 54 L CA -0.174 54.668 54.840 0.003 0.000 0.831 54 L CB 0.859 42.941 42.059 0.039 0.000 1.159 54 L HN 0.611 nan 8.230 nan 0.000 0.442 55 Q N 3.141 123.044 119.800 0.173 0.000 2.361 55 Q HA 0.120 4.455 4.340 -0.009 0.000 0.276 55 Q C 0.045 176.123 176.000 0.131 0.000 1.022 55 Q CA 0.632 56.572 55.803 0.229 0.000 0.898 55 Q CB 0.756 29.590 28.738 0.160 0.000 1.246 55 Q HN 0.758 nan 8.270 nan 0.000 0.410 56 S N 2.996 118.766 115.700 0.117 0.000 2.563 56 S HA 0.312 4.777 4.470 -0.009 0.000 0.294 56 S C 1.002 175.637 174.600 0.058 0.000 1.279 56 S CA 1.082 59.328 58.200 0.077 0.000 1.069 56 S CB -0.575 62.659 63.200 0.057 0.000 0.828 56 S HN 1.272 nan 8.310 nan 0.000 0.497 57 G N 2.902 111.735 108.800 0.055 0.000 2.199 57 G HA2 -0.232 3.723 3.960 -0.009 0.000 0.254 57 G HA3 -0.232 3.723 3.960 -0.009 0.000 0.254 57 G C 0.147 175.082 174.900 0.059 0.000 0.982 57 G CA 0.104 45.233 45.100 0.049 0.000 0.632 57 G HN 1.016 nan 8.290 nan 0.000 0.529 58 V N 2.563 122.518 119.914 0.069 0.000 2.583 58 V HA 0.438 4.552 4.120 -0.009 0.000 0.287 58 V C -1.156 175.031 176.094 0.155 0.000 1.051 58 V CA -1.195 61.156 62.300 0.086 0.000 1.010 58 V CB 1.245 33.096 31.823 0.048 0.000 0.988 58 V HN 0.168 nan 8.190 nan 0.000 0.478 59 P HA 0.134 nan 4.420 nan 0.000 0.269 59 P C 0.669 178.092 177.300 0.205 0.000 1.215 59 P CA 0.047 63.275 63.100 0.213 0.000 0.780 59 P CB 0.480 32.321 31.700 0.235 0.000 0.898 60 S N 1.322 117.074 115.700 0.085 0.000 2.474 60 S HA -0.149 4.316 4.470 -0.009 0.000 0.235 60 S C 1.596 176.184 174.600 -0.020 0.000 0.997 60 S CA 0.847 59.072 58.200 0.042 0.000 0.949 60 S CB -0.538 62.669 63.200 0.012 0.000 0.766 60 S HN 0.573 nan 8.310 nan 0.000 0.517 61 R N 0.444 120.876 120.500 -0.113 0.000 2.241 61 R HA 0.001 4.336 4.340 -0.009 0.000 0.224 61 R C -0.389 175.669 176.300 -0.403 0.000 1.101 61 R CA 0.706 56.633 56.100 -0.288 0.000 0.995 61 R CB -0.536 29.520 30.300 -0.407 0.000 0.870 61 R HN 0.245 nan 8.270 nan 0.000 0.463 62 F N 2.091 122.012 119.950 -0.048 0.000 2.420 62 F HA 0.296 4.816 4.527 -0.012 0.000 0.352 62 F C 0.499 176.253 175.800 -0.076 0.000 1.108 62 F CA -0.360 57.595 58.000 -0.074 0.000 1.162 62 F CB 1.549 40.529 39.000 -0.035 0.000 1.118 62 F HN 0.089 nan 8.300 nan 0.000 0.510 63 S N 1.531 117.255 115.700 0.040 0.000 2.588 63 S HA 0.945 5.410 4.470 -0.009 0.000 0.275 63 S C -0.705 173.868 174.600 -0.045 0.000 1.130 63 S CA -0.767 57.434 58.200 0.001 0.000 0.855 63 S CB 1.857 65.043 63.200 -0.024 0.000 1.116 63 S HN 0.927 nan 8.310 nan 0.000 0.472 64 G N 0.313 109.114 108.800 0.003 0.000 2.563 64 G HA2 0.750 4.704 3.960 -0.009 0.000 0.302 64 G HA3 0.750 4.704 3.960 -0.009 0.000 0.302 64 G C -0.809 174.160 174.900 0.115 0.000 1.301 64 G CA -0.465 44.668 45.100 0.055 0.000 0.965 64 G HN 1.602 nan 8.290 nan 0.000 0.480 65 S N -0.905 114.908 115.700 0.187 0.000 2.638 65 S HA 0.965 5.429 4.470 -0.009 0.000 0.274 65 S C -0.103 174.656 174.600 0.265 0.000 1.157 65 S CA -0.094 58.212 58.200 0.177 0.000 0.826 65 S CB 1.745 64.996 63.200 0.085 0.000 1.139 65 S HN 2.648 nan 8.310 nan 0.000 0.474 66 G N -0.432 108.464 108.800 0.160 0.000 2.459 66 G HA2 0.347 4.302 3.960 -0.009 0.000 0.685 66 G HA3 0.347 4.302 3.960 -0.009 0.000 0.685 66 G C -1.776 173.113 174.900 -0.018 0.000 1.303 66 G CA -0.471 44.611 45.100 -0.030 0.000 0.907 66 G HN 1.809 nan 8.290 nan 0.000 0.632 67 Y N 0.240 120.259 120.300 -0.467 0.000 2.482 67 Y HA 0.581 5.120 4.550 -0.019 0.000 0.334 67 Y C 0.992 176.650 175.900 -0.403 0.000 1.091 67 Y CA 1.474 59.412 58.100 -0.270 0.000 1.027 67 Y CB 1.528 39.926 38.460 -0.102 0.000 1.306 67 Y HN 2.552 nan 8.280 nan 0.000 0.446 68 G N 2.828 111.252 108.800 -0.627 0.000 5.259 68 G HA2 -0.388 3.567 3.960 -0.009 0.000 0.288 68 G HA3 -0.388 3.567 3.960 -0.009 0.000 0.288 68 G C 0.942 175.780 174.900 -0.103 0.000 1.534 68 G CA 1.211 46.120 45.100 -0.319 0.000 1.031 68 G HN 1.506 nan 8.290 nan 0.000 0.724 69 T N -1.795 112.657 114.554 -0.171 0.000 3.058 69 T HA 0.376 4.720 4.350 -0.009 0.000 0.247 69 T C 0.157 174.807 174.700 -0.083 0.000 0.987 69 T CA 1.423 63.507 62.100 -0.027 0.000 1.062 69 T CB 0.606 69.478 68.868 0.007 0.000 1.048 69 T HN 0.327 nan 8.240 nan 0.000 0.468 70 D N 0.917 121.119 120.400 -0.329 0.000 2.303 70 D HA 0.626 5.260 4.640 -0.009 0.000 0.236 70 D C -1.356 174.681 176.300 -0.439 0.000 1.068 70 D CA -0.304 53.579 54.000 -0.194 0.000 0.830 70 D CB 1.095 41.849 40.800 -0.078 0.000 1.109 70 D HN 0.312 nan 8.370 nan 0.000 0.496 71 F N 0.209 120.252 119.950 0.155 0.000 2.577 71 F HA 0.558 5.088 4.527 0.005 0.000 0.318 71 F C 0.434 176.444 175.800 0.350 0.000 1.065 71 F CA -0.695 57.452 58.000 0.245 0.000 0.929 71 F CB 2.269 41.426 39.000 0.261 0.000 1.237 71 F HN -0.080 nan 8.300 nan 0.000 0.468 72 T N 2.942 117.792 114.554 0.492 0.000 2.928 72 T HA 0.443 4.788 4.350 -0.009 0.000 0.296 72 T C -1.460 173.211 174.700 -0.049 0.000 1.000 72 T CA -0.439 61.794 62.100 0.222 0.000 0.989 72 T CB 1.539 70.459 68.868 0.087 0.000 1.005 72 T HN 0.425 nan 8.240 nan 0.000 0.442 73 L N 3.627 124.489 121.223 -0.602 0.000 2.276 73 L HA 0.643 4.977 4.340 -0.009 0.000 0.286 73 L C -0.236 176.352 176.870 -0.470 0.000 1.061 73 L CA 0.388 54.663 54.840 -0.942 0.000 0.807 73 L CB 0.963 41.936 42.059 -1.810 0.000 1.177 73 L HN 0.615 nan 8.230 nan 0.000 0.429 74 T N 6.573 120.945 114.554 -0.304 0.000 2.797 74 T HA 0.555 4.899 4.350 -0.009 0.000 0.279 74 T C -0.091 174.470 174.700 -0.231 0.000 0.991 74 T CA -0.153 61.815 62.100 -0.220 0.000 0.979 74 T CB 0.801 69.582 68.868 -0.145 0.000 0.943 74 T HN 0.421 nan 8.240 nan 0.000 0.444 75 I N 3.218 123.625 120.570 -0.272 0.000 2.306 75 I HA 0.161 4.326 4.170 -0.009 0.000 0.288 75 I C 1.671 177.623 176.117 -0.276 0.000 1.036 75 I CA -0.498 60.578 61.300 -0.373 0.000 1.221 75 I CB 1.404 39.162 38.000 -0.403 0.000 1.385 75 I HN 0.759 nan 8.210 nan 0.000 0.472 76 S N 3.031 118.576 115.700 -0.258 0.000 2.382 76 S HA -0.103 4.362 4.470 -0.009 0.000 0.228 76 S C 0.961 175.472 174.600 -0.149 0.000 1.027 76 S CA 0.554 58.652 58.200 -0.171 0.000 0.991 76 S CB 0.028 63.142 63.200 -0.142 0.000 0.823 76 S HN 0.585 nan 8.310 nan 0.000 0.469 77 S N 0.464 116.059 115.700 -0.176 0.000 2.673 77 S HA 0.499 4.964 4.470 -0.009 0.000 0.256 77 S C -0.946 173.565 174.600 -0.149 0.000 1.141 77 S CA -0.860 57.260 58.200 -0.133 0.000 1.109 77 S CB 0.646 63.784 63.200 -0.105 0.000 1.101 77 S HN 0.430 nan 8.310 nan 0.000 0.471 78 L N 5.092 126.241 121.223 -0.123 0.000 2.499 78 L HA 0.354 4.689 4.340 -0.009 0.000 0.273 78 L C 0.118 176.949 176.870 -0.065 0.000 1.195 78 L CA 1.132 55.910 54.840 -0.103 0.000 0.882 78 L CB 0.544 42.565 42.059 -0.063 0.000 1.133 78 L HN 0.689 nan 8.230 nan 0.000 0.483 79 Q N 6.564 126.337 119.800 -0.045 0.000 2.297 79 Q HA 0.379 4.714 4.340 -0.009 0.000 0.268 79 Q C -1.778 174.245 176.000 0.039 0.000 1.045 79 Q CA -1.755 54.042 55.803 -0.010 0.000 0.861 79 Q CB 1.506 30.237 28.738 -0.013 0.000 1.344 79 Q HN 0.465 nan 8.270 nan 0.000 0.452 80 P HA -0.184 nan 4.420 nan 0.000 0.223 80 P C 0.627 178.040 177.300 0.187 0.000 1.151 80 P CA 1.225 64.382 63.100 0.094 0.000 0.787 80 P CB 0.269 31.997 31.700 0.047 0.000 0.788 81 E N -0.192 120.071 120.200 0.105 0.000 2.502 81 E HA -0.088 4.257 4.350 -0.009 0.000 0.194 81 E C 0.243 176.801 176.600 -0.069 0.000 1.062 81 E CA 0.521 56.937 56.400 0.027 0.000 0.867 81 E CB -0.674 29.031 29.700 0.008 0.000 0.888 81 E HN 0.183 nan 8.360 nan 0.000 0.510 82 D N 1.275 121.721 120.400 0.076 0.000 2.340 82 D HA 0.041 4.676 4.640 -0.009 0.000 0.220 82 D C 0.361 176.782 176.300 0.203 0.000 1.039 82 D CA -0.130 53.971 54.000 0.168 0.000 0.866 82 D CB -0.454 40.477 40.800 0.219 0.000 0.913 82 D HN 0.313 nan 8.370 nan 0.000 0.523 83 F N 1.045 121.082 119.950 0.145 0.000 2.578 83 F HA 0.437 4.958 4.527 -0.010 0.000 0.376 83 F C 0.223 176.079 175.800 0.094 0.000 1.085 83 F CA -1.020 57.059 58.000 0.132 0.000 1.260 83 F CB 0.448 39.489 39.000 0.068 0.000 1.095 83 F HN -0.070 nan 8.300 nan 0.000 0.573 84 A N 2.261 125.176 122.820 0.159 0.000 2.456 84 A HA 0.634 4.948 4.320 -0.009 0.000 0.294 84 A C -1.232 176.328 177.584 -0.039 0.000 1.057 84 A CA -0.942 51.032 52.037 -0.106 0.000 0.623 84 A CB 0.453 19.170 19.000 -0.472 0.000 1.338 84 A HN 0.778 nan 8.150 nan 0.000 0.464 85 S N -0.248 115.373 115.700 -0.132 0.000 2.489 85 S HA 0.705 5.169 4.470 -0.009 0.000 0.291 85 S C -1.471 172.983 174.600 -0.244 0.000 1.151 85 S CA -0.007 58.134 58.200 -0.099 0.000 1.082 85 S CB 0.413 63.573 63.200 -0.067 0.000 1.019 85 S HN 0.408 nan 8.310 nan 0.000 0.492 86 Y N 1.525 121.788 120.300 -0.062 0.000 2.377 86 Y HA 0.523 5.072 4.550 -0.002 0.000 0.339 86 Y C -0.711 175.195 175.900 0.010 0.000 1.011 86 Y CA -0.719 57.450 58.100 0.116 0.000 1.093 86 Y CB 1.097 39.660 38.460 0.172 0.000 1.201 86 Y HN 0.564 nan 8.280 nan 0.000 0.455 87 Y N 1.681 122.307 120.300 0.544 0.000 2.391 87 Y HA 0.499 5.044 4.550 -0.008 0.000 0.341 87 Y C 0.099 176.235 175.900 0.394 0.000 0.965 87 Y CA -1.420 56.941 58.100 0.435 0.000 1.067 87 Y CB 1.300 39.962 38.460 0.336 0.000 1.199 87 Y HN 0.772 nan 8.280 nan 0.000 0.450 88 c N 1.734 120.404 118.600 0.117 0.000 2.362 88 c HA 0.809 5.374 4.570 -0.009 0.000 0.363 88 c C -0.430 173.633 174.090 -0.045 0.000 1.220 88 c CA -0.553 55.496 56.329 -0.466 0.000 2.379 88 c CB 1.164 43.017 42.510 -1.096 0.000 2.351 88 c HN 0.921 nan 8.230 nan 0.000 0.582 89 Q N 0.952 120.635 119.800 -0.194 0.000 2.295 89 Q HA 0.426 4.761 4.340 -0.009 0.000 0.268 89 Q C -1.212 174.651 176.000 -0.229 0.000 1.010 89 Q CA -0.059 55.645 55.803 -0.166 0.000 0.856 89 Q CB 1.875 30.546 28.738 -0.112 0.000 1.349 89 Q HN 0.938 nan 8.270 nan 0.000 0.412 90 E N 0.998 121.070 120.200 -0.214 0.000 2.313 90 E HA 0.371 4.716 4.350 -0.009 0.000 0.272 90 E C -0.325 176.189 176.600 -0.145 0.000 1.038 90 E CA -0.321 55.966 56.400 -0.188 0.000 0.863 90 E CB 1.476 31.077 29.700 -0.165 0.000 1.060 90 E HN 0.479 nan 8.360 nan 0.000 0.402 91 S N 2.024 117.662 115.700 -0.103 0.000 2.855 91 S HA 0.105 4.569 4.470 -0.009 0.000 0.249 91 S C 0.679 175.052 174.600 -0.379 0.000 1.033 91 S CA -0.463 57.662 58.200 -0.126 0.000 1.038 91 S CB -0.117 63.159 63.200 0.127 0.000 0.960 91 S HN 0.479 nan 8.310 nan 0.000 0.548 92 L N 2.520 123.507 121.223 -0.393 0.000 2.095 92 L HA 0.350 4.685 4.340 -0.009 0.000 0.204 92 L C 0.868 177.448 176.870 -0.484 0.000 1.080 92 L CA 1.508 56.014 54.840 -0.555 0.000 0.759 92 L CB -0.334 41.566 42.059 -0.265 0.000 0.914 92 L HN 0.541 nan 8.230 nan 0.000 0.439 93 S N -1.313 114.114 115.700 -0.455 0.000 2.690 93 S HA 0.600 5.065 4.470 -0.009 0.000 0.291 93 S C 1.070 175.261 174.600 -0.681 0.000 1.138 93 S CA -0.283 57.660 58.200 -0.429 0.000 1.013 93 S CB 1.410 64.439 63.200 -0.284 0.000 1.053 93 S HN 0.340 nan 8.310 nan 0.000 0.539 94 A N 1.452 123.995 122.820 -0.462 0.000 2.248 94 A HA 0.128 4.442 4.320 -0.009 0.000 0.210 94 A C 1.895 179.331 177.584 -0.247 0.000 1.174 94 A CA 1.012 52.817 52.037 -0.386 0.000 0.750 94 A CB -1.067 17.853 19.000 -0.134 0.000 0.780 94 A HN 0.786 nan 8.150 nan 0.000 0.478 95 S N -1.727 113.811 115.700 -0.271 0.000 2.496 95 S HA 0.081 4.546 4.470 -0.009 0.000 0.224 95 S C -0.036 174.528 174.600 -0.061 0.000 0.996 95 S CA -0.197 57.940 58.200 -0.106 0.000 0.927 95 S CB -0.500 62.642 63.200 -0.097 0.000 0.774 95 S HN 0.629 nan 8.310 nan 0.000 0.524 96 Y N 2.091 122.285 120.300 -0.178 0.000 3.001 96 Y HA -0.216 4.328 4.550 -0.010 0.000 0.207 96 Y C 0.332 176.001 175.900 -0.384 0.000 1.231 96 Y CA 0.201 58.138 58.100 -0.270 0.000 1.024 96 Y CB -2.591 35.701 38.460 -0.279 0.000 1.267 96 Y HN 0.038 nan 8.280 nan 0.000 0.501 97 T N 1.140 115.580 114.554 -0.191 0.000 2.867 97 T HA 0.230 4.574 4.350 -0.009 0.000 0.297 97 T C 0.247 174.841 174.700 -0.176 0.000 0.989 97 T CA -0.239 61.782 62.100 -0.133 0.000 1.159 97 T CB 0.198 69.025 68.868 -0.068 0.000 0.928 97 T HN 0.190 nan 8.240 nan 0.000 0.538 98 F N 1.466 121.416 119.950 -0.000 0.000 2.389 98 F HA 0.490 5.010 4.527 -0.011 0.000 0.337 98 F C 1.522 177.361 175.800 0.066 0.000 1.112 98 F CA -0.479 57.534 58.000 0.022 0.000 1.192 98 F CB 0.603 39.586 39.000 -0.027 0.000 1.185 98 F HN 0.676 nan 8.300 nan 0.000 0.552 99 G N 0.959 109.953 108.800 0.322 0.000 2.653 99 G HA2 0.127 4.082 3.960 -0.009 0.000 0.265 99 G HA3 0.127 4.082 3.960 -0.009 0.000 0.265 99 G C 0.498 175.602 174.900 0.340 0.000 1.237 99 G CA -0.489 44.760 45.100 0.249 0.000 0.946 99 G HN 0.677 nan 8.290 nan 0.000 0.522 100 Q N -0.263 119.674 119.800 0.229 0.000 2.451 100 Q HA 0.251 4.586 4.340 -0.009 0.000 0.206 100 Q C 0.789 176.892 176.000 0.171 0.000 0.947 100 Q CA 0.979 56.911 55.803 0.215 0.000 0.937 100 Q CB -0.195 28.623 28.738 0.135 0.000 1.025 100 Q HN 1.828 nan 8.270 nan 0.000 0.511 101 G N 0.304 109.094 108.800 -0.016 0.000 2.712 101 G HA2 -0.128 3.827 3.960 -0.009 0.000 0.686 101 G HA3 -0.128 3.827 3.960 -0.009 0.000 0.686 101 G C -0.959 173.844 174.900 -0.163 0.000 1.181 101 G CA -0.263 44.517 45.100 -0.533 0.000 0.762 101 G HN 0.186 nan 8.290 nan 0.000 0.641 102 T N 2.100 116.592 114.554 -0.104 0.000 2.840 102 T HA 0.528 4.873 4.350 -0.009 0.000 0.287 102 T C 0.190 174.946 174.700 0.092 0.000 0.991 102 T CA -0.596 61.536 62.100 0.053 0.000 0.964 102 T CB 1.644 70.592 68.868 0.134 0.000 0.954 102 T HN 0.684 nan 8.240 nan 0.000 0.438 103 K N 3.161 123.616 120.400 0.091 0.000 2.248 103 K HA 0.532 4.846 4.320 -0.009 0.000 0.281 103 K C -0.887 175.818 176.600 0.174 0.000 1.054 103 K CA -0.489 55.875 56.287 0.129 0.000 0.903 103 K CB 0.614 33.173 32.500 0.099 0.000 1.077 103 K HN 0.323 nan 8.250 nan 0.000 0.474 104 V N 4.967 125.034 119.914 0.255 0.000 2.370 104 V HA 0.241 4.356 4.120 -0.009 0.000 0.283 104 V C -0.370 175.879 176.094 0.257 0.000 1.023 104 V CA -0.596 61.850 62.300 0.244 0.000 0.857 104 V CB 1.305 33.314 31.823 0.310 0.000 0.985 104 V HN 0.834 nan 8.190 nan 0.000 0.443 105 E N 4.434 124.751 120.200 0.195 0.000 2.235 105 E HA 0.561 4.905 4.350 -0.009 0.000 0.265 105 E C -1.171 175.518 176.600 0.149 0.000 0.940 105 E CA -0.975 55.536 56.400 0.185 0.000 0.819 105 E CB 2.382 32.185 29.700 0.172 0.000 1.206 105 E HN 0.381 nan 8.360 nan 0.000 0.409 106 I N 2.382 123.017 120.570 0.107 0.000 2.315 106 I HA 0.204 4.369 4.170 -0.009 0.000 0.291 106 I C 0.153 176.271 176.117 0.002 0.000 1.006 106 I CA -0.797 60.528 61.300 0.041 0.000 1.265 106 I CB 0.557 38.556 38.000 -0.002 0.000 1.387 106 I HN 0.386 nan 8.210 nan 0.000 0.475 107 K N 7.951 128.354 120.400 0.005 0.000 2.270 107 K HA 0.478 4.792 4.320 -0.009 0.000 0.276 107 K C -0.161 176.297 176.600 -0.236 0.000 1.023 107 K CA -0.077 56.200 56.287 -0.017 0.000 0.955 107 K CB 0.890 33.420 32.500 0.049 0.000 0.975 107 K HN 0.801 nan 8.250 nan 0.000 0.471 108 R N 0.023 120.217 120.500 -0.511 0.000 2.781 108 R HA 0.463 4.798 4.340 -0.009 0.000 0.268 108 R C -0.912 175.219 176.300 -0.282 0.000 1.047 108 R CA -0.907 54.928 56.100 -0.441 0.000 0.925 108 R CB -0.009 29.957 30.300 -0.557 0.000 1.246 108 R HN 0.614 nan 8.270 nan 0.000 0.456 109 T N -0.992 113.484 114.554 -0.129 0.000 2.813 109 T HA 0.316 4.661 4.350 -0.009 0.000 0.297 109 T C 0.625 175.415 174.700 0.149 0.000 1.036 109 T CA -0.802 61.313 62.100 0.025 0.000 1.044 109 T CB 0.895 69.773 68.868 0.018 0.000 0.993 109 T HN 0.314 nan 8.240 nan 0.000 0.535 110 V N 1.462 121.506 119.914 0.215 0.000 2.763 110 V HA 0.453 4.568 4.120 -0.009 0.000 0.306 110 V C 0.702 176.948 176.094 0.254 0.000 1.059 110 V CA 0.108 62.588 62.300 0.299 0.000 1.138 110 V CB 0.055 32.003 31.823 0.208 0.000 0.940 110 V HN 1.252 nan 8.190 nan 0.000 0.489 111 A N 4.326 127.347 122.820 0.336 0.000 2.375 111 A HA 0.819 5.134 4.320 -0.009 0.000 0.295 111 A C -0.098 177.613 177.584 0.212 0.000 1.066 111 A CA -0.200 51.976 52.037 0.231 0.000 0.722 111 A CB 1.280 20.395 19.000 0.191 0.000 1.206 111 A HN 1.320 nan 8.150 nan 0.000 0.435 112 A N 4.185 127.079 122.820 0.124 0.000 2.388 112 A HA 0.707 5.022 4.320 -0.009 0.000 0.257 112 A C -2.239 175.319 177.584 -0.044 0.000 1.095 112 A CA -1.246 50.801 52.037 0.016 0.000 0.791 112 A CB -0.302 18.721 19.000 0.039 0.000 1.029 112 A HN 0.594 nan 8.150 nan 0.000 0.489 113 P HA 0.183 nan 4.420 nan 0.000 0.275 113 P C -0.509 176.759 177.300 -0.053 0.000 1.228 113 P CA -0.125 62.931 63.100 -0.074 0.000 0.786 113 P CB 0.910 32.406 31.700 -0.339 0.000 0.927 114 S N 0.998 116.714 115.700 0.025 0.000 2.475 114 S HA 0.339 4.803 4.470 -0.009 0.000 0.281 114 S C 0.103 174.622 174.600 -0.134 0.000 1.198 114 S CA -0.554 57.601 58.200 -0.075 0.000 1.063 114 S CB 0.446 63.670 63.200 0.040 0.000 0.972 114 S HN 0.184 nan 8.310 nan 0.000 0.486 115 V N 4.672 124.372 119.914 -0.357 0.000 2.483 115 V HA 0.606 4.721 4.120 -0.009 0.000 0.295 115 V C -0.864 174.913 176.094 -0.528 0.000 1.035 115 V CA -0.543 61.594 62.300 -0.272 0.000 0.896 115 V CB 0.825 32.517 31.823 -0.218 0.000 0.986 115 V HN 0.759 nan 8.190 nan 0.000 0.447 116 F N 3.988 123.875 119.950 -0.103 0.000 2.565 116 F HA 0.663 5.184 4.527 -0.009 0.000 0.313 116 F C -0.253 175.373 175.800 -0.290 0.000 1.091 116 F CA -0.586 57.275 58.000 -0.232 0.000 0.915 116 F CB 1.987 40.814 39.000 -0.288 0.000 1.208 116 F HN 0.307 nan 8.300 nan 0.000 0.453 117 I N 2.579 123.037 120.570 -0.187 0.000 2.509 117 I HA 0.559 4.724 4.170 -0.009 0.000 0.293 117 I C -1.698 174.232 176.117 -0.312 0.000 1.020 117 I CA -0.697 60.559 61.300 -0.074 0.000 1.088 117 I CB 1.390 39.496 38.000 0.177 0.000 1.267 117 I HN 0.455 nan 8.210 nan 0.000 0.430 118 F N 7.532 127.587 119.950 0.174 0.000 2.477 118 F HA 0.522 5.044 4.527 -0.009 0.000 0.335 118 F C -2.206 173.525 175.800 -0.115 0.000 1.130 118 F CA -2.189 55.813 58.000 0.003 0.000 0.948 118 F CB 1.205 40.217 39.000 0.020 0.000 1.154 118 F HN 0.262 nan 8.300 nan 0.000 0.439 119 P HA 0.101 nan 4.420 nan 0.000 0.271 119 P C -2.469 174.722 177.300 -0.181 0.000 1.233 119 P CA -1.008 61.791 63.100 -0.502 0.000 0.789 119 P CB -0.162 31.052 31.700 -0.809 0.000 0.951 120 P HA 0.016 nan 4.420 nan 0.000 0.269 120 P C -0.227 176.971 177.300 -0.171 0.000 1.209 120 P CA 0.094 63.048 63.100 -0.243 0.000 0.776 120 P CB 0.258 31.683 31.700 -0.459 0.000 0.876 121 S N 0.940 116.564 115.700 -0.126 0.000 2.585 121 S HA 0.091 4.555 4.470 -0.009 0.000 0.273 121 S C 0.838 175.394 174.600 -0.074 0.000 1.339 121 S CA -0.379 57.770 58.200 -0.085 0.000 1.028 121 S CB 0.338 63.494 63.200 -0.074 0.000 0.906 121 S HN 0.340 nan 8.310 nan 0.000 0.528 122 D N 1.515 121.889 120.400 -0.043 0.000 2.178 122 D HA -0.074 4.561 4.640 -0.009 0.000 0.201 122 D C 1.702 177.985 176.300 -0.029 0.000 0.980 122 D CA 1.406 55.392 54.000 -0.023 0.000 0.842 122 D CB -0.315 40.481 40.800 -0.006 0.000 0.948 122 D HN 0.761 nan 8.370 nan 0.000 0.472 123 E N 0.739 120.918 120.200 -0.035 0.000 2.058 123 E HA -0.201 4.143 4.350 -0.009 0.000 0.194 123 E C 2.046 178.621 176.600 -0.043 0.000 0.997 123 E CA 0.996 57.375 56.400 -0.034 0.000 0.801 123 E CB -0.158 29.520 29.700 -0.036 0.000 0.746 123 E HN 0.313 nan 8.360 nan 0.000 0.450 124 Q N 0.422 120.186 119.800 -0.060 0.000 2.050 124 Q HA -0.172 4.163 4.340 -0.009 0.000 0.202 124 Q C 2.220 178.178 176.000 -0.070 0.000 0.980 124 Q CA 1.165 56.925 55.803 -0.071 0.000 0.840 124 Q CB -0.124 28.555 28.738 -0.098 0.000 0.898 124 Q HN 0.290 nan 8.270 nan 0.000 0.424 125 L N 0.697 121.874 121.223 -0.078 0.000 2.043 125 L HA -0.270 4.065 4.340 -0.009 0.000 0.212 125 L C 2.567 179.424 176.870 -0.021 0.000 1.075 125 L CA 1.577 56.384 54.840 -0.056 0.000 0.752 125 L CB -0.447 41.593 42.059 -0.032 0.000 0.891 125 L HN 0.210 nan 8.230 nan 0.000 0.432 126 K N -0.111 120.278 120.400 -0.018 0.000 2.089 126 K HA -0.214 4.100 4.320 -0.009 0.000 0.210 126 K C 2.191 178.784 176.600 -0.011 0.000 1.048 126 K CA 1.941 58.222 56.287 -0.009 0.000 0.926 126 K CB -0.278 32.215 32.500 -0.011 0.000 0.714 126 K HN 0.449 nan 8.250 nan 0.000 0.448 127 S N -0.873 114.814 115.700 -0.020 0.000 2.561 127 S HA 0.048 4.513 4.470 -0.009 0.000 0.225 127 S C 1.236 175.826 174.600 -0.016 0.000 0.977 127 S CA 0.610 58.798 58.200 -0.019 0.000 0.926 127 S CB 0.316 63.500 63.200 -0.026 0.000 0.769 127 S HN 0.460 nan 8.310 nan 0.000 0.533 128 G N 0.636 109.426 108.800 -0.015 0.000 2.131 128 G HA2 -0.125 3.830 3.960 -0.009 0.000 0.201 128 G HA3 -0.125 3.830 3.960 -0.009 0.000 0.201 128 G C 0.050 174.941 174.900 -0.014 0.000 1.000 128 G CA 0.060 45.156 45.100 -0.007 0.000 0.680 128 G HN 1.339 nan 8.290 nan 0.000 0.514 129 T N -2.978 111.554 114.554 -0.037 0.000 2.883 129 T HA 0.916 5.261 4.350 -0.009 0.000 0.301 129 T C -0.538 174.092 174.700 -0.117 0.000 1.158 129 T CA 0.028 62.094 62.100 -0.056 0.000 1.007 129 T CB 2.363 71.200 68.868 -0.052 0.000 1.186 129 T HN 1.878 nan 8.240 nan 0.000 0.499 130 A N 1.375 124.101 122.820 -0.157 0.000 2.411 130 A HA 0.703 5.018 4.320 -0.009 0.000 0.285 130 A C -0.334 177.098 177.584 -0.252 0.000 1.129 130 A CA -0.782 51.066 52.037 -0.315 0.000 0.736 130 A CB 1.103 19.779 19.000 -0.539 0.000 1.186 130 A HN 0.774 nan 8.150 nan 0.000 0.445 131 S N 1.353 116.922 115.700 -0.219 0.000 2.429 131 S HA 0.527 4.991 4.470 -0.009 0.000 0.302 131 S C -0.057 174.463 174.600 -0.133 0.000 1.115 131 S CA -0.491 57.620 58.200 -0.148 0.000 1.095 131 S CB 1.208 64.353 63.200 -0.090 0.000 0.987 131 S HN 0.607 nan 8.310 nan 0.000 0.474 132 V N 3.984 123.830 119.914 -0.112 0.000 2.427 132 V HA 0.482 4.597 4.120 -0.009 0.000 0.286 132 V C -0.105 176.126 176.094 0.228 0.000 1.034 132 V CA -0.687 61.645 62.300 0.053 0.000 0.893 132 V CB 1.402 33.240 31.823 0.025 0.000 0.982 132 V HN 0.635 nan 8.190 nan 0.000 0.452 133 V N 3.809 123.972 119.914 0.414 0.000 2.495 133 V HA 0.420 4.535 4.120 -0.009 0.000 0.298 133 V C -0.225 176.245 176.094 0.627 0.000 1.031 133 V CA -0.471 62.124 62.300 0.491 0.000 0.871 133 V CB 1.804 33.831 31.823 0.339 0.000 0.988 133 V HN 1.038 nan 8.190 nan 0.000 0.432 134 c N 7.015 125.940 118.600 0.541 0.000 2.345 134 c HA 0.790 5.354 4.570 -0.009 0.000 0.323 134 c C -0.589 173.651 174.090 0.250 0.000 1.276 134 c CA -0.627 55.857 56.329 0.259 0.000 1.543 134 c CB 0.400 42.817 42.510 -0.155 0.000 2.211 134 c HN 0.847 nan 8.230 nan 0.000 0.493 135 L N 7.597 128.987 121.223 0.278 0.000 2.296 135 L HA 0.674 5.009 4.340 -0.009 0.000 0.286 135 L C -0.901 176.119 176.870 0.250 0.000 1.023 135 L CA -0.139 54.886 54.840 0.308 0.000 0.812 135 L CB 1.207 43.524 42.059 0.431 0.000 1.223 135 L HN 0.646 nan 8.230 nan 0.000 0.421 136 L N 5.048 126.398 121.223 0.212 0.000 2.280 136 L HA 0.509 4.843 4.340 -0.009 0.000 0.287 136 L C -0.209 176.891 176.870 0.383 0.000 1.023 136 L CA -0.357 54.589 54.840 0.176 0.000 0.819 136 L CB 0.931 42.952 42.059 -0.064 0.000 1.212 136 L HN 0.683 nan 8.230 nan 0.000 0.420 137 N N 3.630 122.546 118.700 0.359 0.000 2.392 137 N HA 0.236 4.971 4.740 -0.009 0.000 0.283 137 N C -0.697 174.989 175.510 0.293 0.000 1.003 137 N CA -0.508 52.740 53.050 0.330 0.000 0.892 137 N CB 0.952 39.644 38.487 0.342 0.000 1.193 137 N HN 0.720 nan 8.380 nan 0.000 0.487 138 N N 1.958 120.766 118.700 0.180 0.000 2.648 138 N HA -0.219 4.516 4.740 -0.009 0.000 0.265 138 N C -1.369 174.223 175.510 0.137 0.000 1.100 138 N CA 0.384 53.479 53.050 0.076 0.000 0.715 138 N CB -1.211 37.322 38.487 0.077 0.000 0.881 138 N HN 0.382 nan 8.380 nan 0.000 0.548 139 F N -1.072 118.911 119.950 0.055 0.000 2.598 139 F HA 0.858 5.380 4.527 -0.008 0.000 0.327 139 F C -0.569 175.379 175.800 0.248 0.000 1.057 139 F CA -1.320 56.691 58.000 0.018 0.000 0.957 139 F CB 1.269 40.101 39.000 -0.281 0.000 1.278 139 F HN 0.028 nan 8.300 nan 0.000 0.484 140 Y N 1.791 122.311 120.300 0.368 0.000 2.474 140 Y HA 0.488 5.033 4.550 -0.009 0.000 0.326 140 Y C -2.983 173.211 175.900 0.489 0.000 1.160 140 Y CA -2.060 56.270 58.100 0.383 0.000 1.056 140 Y CB 2.420 40.978 38.460 0.164 0.000 1.330 140 Y HN 0.531 nan 8.280 nan 0.000 0.447 141 P HA 0.185 nan 4.420 nan 0.000 0.279 141 P C 0.008 177.281 177.300 -0.045 0.000 1.282 141 P CA -0.118 62.538 63.100 -0.739 0.000 0.788 141 P CB 1.122 32.476 31.700 -0.576 0.000 1.139 142 R N 0.216 120.543 120.500 -0.288 0.000 2.120 142 R HA -0.124 4.211 4.340 -0.009 0.000 0.234 142 R C 0.175 176.486 176.300 0.018 0.000 1.123 142 R CA 1.423 57.282 56.100 -0.402 0.000 0.975 142 R CB -1.413 28.374 30.300 -0.855 0.000 0.866 142 R HN 0.367 nan 8.270 nan 0.000 0.446 143 E N 0.369 120.545 120.200 -0.040 0.000 2.493 143 E HA 0.323 4.668 4.350 -0.009 0.000 0.255 143 E C -0.966 175.651 176.600 0.027 0.000 0.999 143 E CA 0.965 57.343 56.400 -0.038 0.000 0.934 143 E CB 0.986 30.623 29.700 -0.104 0.000 0.940 143 E HN 0.454 nan 8.360 nan 0.000 0.473 144 A N 3.592 126.415 122.820 0.006 0.000 2.547 144 A HA 0.575 4.889 4.320 -0.009 0.000 0.297 144 A C -1.054 176.489 177.584 -0.068 0.000 1.056 144 A CA -0.873 51.134 52.037 -0.050 0.000 0.688 144 A CB 1.470 20.335 19.000 -0.224 0.000 1.282 144 A HN 0.391 nan 8.150 nan 0.000 0.400 145 K N 1.658 122.007 120.400 -0.085 0.000 2.292 145 K HA 0.668 4.983 4.320 -0.009 0.000 0.257 145 K C -1.681 174.858 176.600 -0.102 0.000 0.940 145 K CA -0.441 55.804 56.287 -0.071 0.000 0.811 145 K CB 1.806 34.271 32.500 -0.059 0.000 1.120 145 K HN 0.457 nan 8.250 nan 0.000 0.428 146 V N 4.370 124.230 119.914 -0.090 0.000 2.350 146 V HA 0.158 4.273 4.120 -0.009 0.000 0.285 146 V C -0.624 175.396 176.094 -0.123 0.000 1.014 146 V CA -0.704 61.502 62.300 -0.156 0.000 0.831 146 V CB 1.213 32.940 31.823 -0.160 0.000 1.000 146 V HN 0.720 nan 8.190 nan 0.000 0.433 147 Q N 4.566 124.275 119.800 -0.150 0.000 2.368 147 Q HA 0.336 4.670 4.340 -0.009 0.000 0.256 147 Q C -1.135 174.802 176.000 -0.106 0.000 0.980 147 Q CA -0.155 55.607 55.803 -0.069 0.000 0.887 147 Q CB 0.728 29.435 28.738 -0.053 0.000 1.221 147 Q HN 0.627 nan 8.270 nan 0.000 0.458 148 W N 3.827 125.126 121.300 -0.002 0.000 2.218 148 W HA 0.382 5.037 4.660 -0.009 0.000 0.326 148 W C 0.033 176.533 176.519 -0.033 0.000 1.276 148 W CA -0.238 57.109 57.345 0.003 0.000 1.210 148 W CB 0.962 30.440 29.460 0.030 0.000 1.143 148 W HN 0.384 nan 8.180 nan 0.000 0.563 149 K N 2.114 122.652 120.400 0.229 0.000 2.507 149 K HA 0.555 4.870 4.320 -0.009 0.000 0.251 149 K C -1.506 175.080 176.600 -0.023 0.000 0.943 149 K CA -0.892 55.429 56.287 0.057 0.000 0.794 149 K CB 2.291 34.783 32.500 -0.012 0.000 1.188 149 K HN 0.109 nan 8.250 nan 0.000 0.428 150 V N 3.068 122.880 119.914 -0.170 0.000 2.407 150 V HA 0.160 4.275 4.120 -0.009 0.000 0.291 150 V C -0.499 175.351 176.094 -0.406 0.000 1.018 150 V CA -0.746 61.293 62.300 -0.433 0.000 0.842 150 V CB 1.420 32.877 31.823 -0.611 0.000 0.996 150 V HN 0.873 nan 8.190 nan 0.000 0.426 151 D N 4.229 124.412 120.400 -0.362 0.000 2.697 151 D HA -0.211 4.423 4.640 -0.009 0.000 0.238 151 D C 1.011 177.223 176.300 -0.146 0.000 1.152 151 D CA 1.312 55.185 54.000 -0.212 0.000 0.666 151 D CB -0.880 39.830 40.800 -0.150 0.000 1.037 151 D HN 0.937 nan 8.370 nan 0.000 0.423 152 N N -2.096 116.526 118.700 -0.131 0.000 2.765 152 N HA -0.276 4.458 4.740 -0.009 0.000 0.248 152 N C -0.316 175.146 175.510 -0.080 0.000 1.063 152 N CA 1.457 54.454 53.050 -0.088 0.000 0.862 152 N CB -0.651 37.796 38.487 -0.067 0.000 1.145 152 N HN 0.620 nan 8.380 nan 0.000 0.581 153 A N 0.169 122.925 122.820 -0.107 0.000 2.289 153 A HA 0.570 4.885 4.320 -0.009 0.000 0.298 153 A C -0.023 177.521 177.584 -0.068 0.000 1.208 153 A CA -0.464 51.519 52.037 -0.089 0.000 0.845 153 A CB 0.487 19.415 19.000 -0.119 0.000 1.125 153 A HN 0.209 nan 8.150 nan 0.000 0.517 154 L N 2.692 123.894 121.223 -0.035 0.000 2.410 154 L HA 0.159 4.494 4.340 -0.009 0.000 0.273 154 L C 0.750 177.626 176.870 0.011 0.000 1.152 154 L CA 0.837 55.675 54.840 -0.003 0.000 0.855 154 L CB 0.399 42.458 42.059 -0.001 0.000 1.129 154 L HN 0.639 nan 8.230 nan 0.000 0.463 155 Q N 2.032 121.867 119.800 0.059 0.000 2.205 155 Q HA 0.767 5.101 4.340 -0.009 0.000 0.249 155 Q C -0.689 175.361 176.000 0.083 0.000 0.948 155 Q CA -0.445 55.397 55.803 0.065 0.000 0.895 155 Q CB 2.129 30.934 28.738 0.110 0.000 1.249 155 Q HN 0.746 nan 8.270 nan 0.000 0.458 156 S N -2.301 113.431 115.700 0.054 0.000 2.558 156 S HA 0.602 5.067 4.470 -0.009 0.000 0.277 156 S C 0.336 174.956 174.600 0.035 0.000 1.143 156 S CA -0.254 57.980 58.200 0.056 0.000 0.865 156 S CB 1.410 64.636 63.200 0.043 0.000 1.102 156 S HN 0.910 nan 8.310 nan 0.000 0.454 157 G N 2.157 110.980 108.800 0.039 0.000 2.205 157 G HA2 -0.322 3.633 3.960 -0.009 0.000 0.261 157 G HA3 -0.322 3.633 3.960 -0.009 0.000 0.261 157 G C 0.260 175.166 174.900 0.011 0.000 0.980 157 G CA 0.565 45.680 45.100 0.024 0.000 0.632 157 G HN 1.391 nan 8.290 nan 0.000 0.533 158 N N 0.290 118.988 118.700 -0.004 0.000 2.204 158 N HA 0.332 5.067 4.740 -0.009 0.000 0.219 158 N C 0.402 175.865 175.510 -0.079 0.000 1.151 158 N CA 0.712 53.737 53.050 -0.042 0.000 0.867 158 N CB 0.355 38.804 38.487 -0.063 0.000 1.043 158 N HN 0.912 nan 8.380 nan 0.000 0.516 159 S N -1.021 114.666 115.700 -0.022 0.000 2.542 159 S HA 0.533 4.998 4.470 -0.009 0.000 0.293 159 S C -0.818 173.827 174.600 0.075 0.000 1.089 159 S CA -0.832 57.375 58.200 0.013 0.000 0.961 159 S CB 2.357 65.627 63.200 0.117 0.000 1.062 159 S HN 0.105 nan 8.310 nan 0.000 0.483 160 Q N 0.746 120.597 119.800 0.086 0.000 2.365 160 Q HA 0.456 4.791 4.340 -0.009 0.000 0.269 160 Q C -0.993 175.077 176.000 0.117 0.000 1.061 160 Q CA -0.584 55.269 55.803 0.083 0.000 0.816 160 Q CB 2.310 31.080 28.738 0.053 0.000 1.325 160 Q HN 0.724 nan 8.270 nan 0.000 0.446 161 E N 0.724 120.985 120.200 0.103 0.000 2.202 161 E HA 0.521 4.865 4.350 -0.009 0.000 0.272 161 E C -1.181 175.471 176.600 0.087 0.000 0.951 161 E CA -0.468 55.997 56.400 0.110 0.000 0.813 161 E CB 2.229 31.989 29.700 0.099 0.000 1.151 161 E HN 0.278 nan 8.360 nan 0.000 0.398 162 S N 1.342 117.099 115.700 0.096 0.000 2.541 162 S HA 0.538 5.003 4.470 -0.009 0.000 0.280 162 S C -1.352 173.305 174.600 0.095 0.000 1.112 162 S CA -0.614 57.635 58.200 0.080 0.000 0.925 162 S CB 1.305 64.548 63.200 0.071 0.000 1.067 162 S HN 0.229 nan 8.310 nan 0.000 0.479 163 V N 3.551 123.513 119.914 0.080 0.000 2.656 163 V HA 0.564 4.679 4.120 -0.009 0.000 0.307 163 V C 0.545 176.690 176.094 0.085 0.000 1.051 163 V CA -0.836 61.519 62.300 0.091 0.000 0.893 163 V CB 1.924 33.781 31.823 0.055 0.000 0.999 163 V HN 1.027 nan 8.190 nan 0.000 0.426 164 T N 0.917 115.528 114.554 0.095 0.000 2.766 164 T HA 0.434 4.779 4.350 -0.009 0.000 0.295 164 T C 0.091 174.854 174.700 0.104 0.000 1.024 164 T CA -0.556 61.589 62.100 0.075 0.000 1.018 164 T CB 0.845 69.736 68.868 0.039 0.000 1.002 164 T HN 0.679 nan 8.240 nan 0.000 0.532 165 E N 0.526 120.755 120.200 0.048 0.000 2.397 165 E HA 0.100 4.445 4.350 -0.009 0.000 0.254 165 E C 0.296 176.734 176.600 -0.270 0.000 1.231 165 E CA -0.508 55.875 56.400 -0.028 0.000 0.954 165 E CB 0.379 30.102 29.700 0.038 0.000 1.024 165 E HN 0.569 nan 8.360 nan 0.000 0.481 166 Q N 1.179 120.558 119.800 -0.702 0.000 2.361 166 Q HA -0.044 4.291 4.340 -0.009 0.000 0.276 166 Q C -0.674 174.986 176.000 -0.567 0.000 1.022 166 Q CA 0.229 55.474 55.803 -0.930 0.000 0.898 166 Q CB 0.396 28.448 28.738 -1.143 0.000 1.246 166 Q HN 0.380 nan 8.270 nan 0.000 0.410 167 D N 0.216 120.403 120.400 -0.356 0.000 2.455 167 D HA -0.053 4.582 4.640 -0.009 0.000 0.241 167 D C 0.867 177.164 176.300 -0.005 0.000 1.138 167 D CA 0.333 54.255 54.000 -0.129 0.000 0.877 167 D CB 0.809 41.539 40.800 -0.116 0.000 1.187 167 D HN 0.509 nan 8.370 nan 0.000 0.451 168 S N 3.046 118.825 115.700 0.130 0.000 2.469 168 S HA -0.141 4.323 4.470 -0.009 0.000 0.238 168 S C 1.314 175.975 174.600 0.102 0.000 0.998 168 S CA 0.796 59.123 58.200 0.211 0.000 0.957 168 S CB 0.001 63.290 63.200 0.147 0.000 0.764 168 S HN 0.521 nan 8.310 nan 0.000 0.514 169 K N 0.740 121.164 120.400 0.039 0.000 2.286 169 K HA 0.081 4.396 4.320 -0.009 0.000 0.203 169 K C 1.107 177.696 176.600 -0.018 0.000 1.078 169 K CA 1.008 57.303 56.287 0.013 0.000 0.957 169 K CB 0.071 32.576 32.500 0.007 0.000 1.018 169 K HN 0.519 nan 8.250 nan 0.000 0.484 170 D N -1.014 119.359 120.400 -0.045 0.000 2.398 170 D HA 0.069 4.704 4.640 -0.009 0.000 0.210 170 D C 0.012 176.227 176.300 -0.141 0.000 1.094 170 D CA 0.066 54.021 54.000 -0.076 0.000 0.839 170 D CB 0.650 41.417 40.800 -0.055 0.000 0.963 170 D HN -0.093 nan 8.370 nan 0.000 0.506 171 S N -1.067 114.529 115.700 -0.174 0.000 3.261 171 S HA -0.192 4.273 4.470 -0.009 0.000 0.287 171 S C 0.623 174.989 174.600 -0.390 0.000 1.281 171 S CA 1.096 59.121 58.200 -0.291 0.000 1.053 171 S CB -2.654 60.379 63.200 -0.278 0.000 1.251 171 S HN 0.850 nan 8.310 nan 0.000 0.659 172 T N -0.889 113.480 114.554 -0.308 0.000 2.847 172 T HA 0.683 5.028 4.350 -0.009 0.000 0.279 172 T C -0.136 174.245 174.700 -0.532 0.000 0.984 172 T CA -0.499 61.429 62.100 -0.285 0.000 0.988 172 T CB 0.771 69.562 68.868 -0.128 0.000 1.040 172 T HN 0.202 nan 8.240 nan 0.000 0.528 173 Y N -0.503 119.544 120.300 -0.421 0.000 2.496 173 Y HA 0.612 5.156 4.550 -0.009 0.000 0.331 173 Y C 0.696 176.179 175.900 -0.694 0.000 1.140 173 Y CA -0.828 56.923 58.100 -0.582 0.000 1.166 173 Y CB 2.306 40.300 38.460 -0.777 0.000 1.249 173 Y HN 0.721 nan 8.280 nan 0.000 0.479 174 S N 1.964 117.573 115.700 -0.152 0.000 2.568 174 S HA 0.729 5.194 4.470 -0.009 0.000 0.293 174 S C -1.664 173.060 174.600 0.207 0.000 1.089 174 S CA -0.806 57.434 58.200 0.067 0.000 0.945 174 S CB 1.827 65.085 63.200 0.096 0.000 1.077 174 S HN 0.563 nan 8.310 nan 0.000 0.485 175 L N 2.246 123.692 121.223 0.372 0.000 2.464 175 L HA 0.695 5.030 4.340 -0.009 0.000 0.266 175 L C -0.845 176.162 176.870 0.229 0.000 0.965 175 L CA -0.260 54.763 54.840 0.305 0.000 0.833 175 L CB 1.948 44.245 42.059 0.398 0.000 1.296 175 L HN 0.781 nan 8.230 nan 0.000 0.405 176 S N 2.154 117.962 115.700 0.181 0.000 2.472 176 S HA 0.691 5.156 4.470 -0.009 0.000 0.303 176 S C -0.609 174.106 174.600 0.190 0.000 1.099 176 S CA -0.592 57.719 58.200 0.184 0.000 1.077 176 S CB 1.796 65.089 63.200 0.154 0.000 1.031 176 S HN 0.615 nan 8.310 nan 0.000 0.487 177 S N 1.931 117.777 115.700 0.244 0.000 2.498 177 S HA 0.631 5.095 4.470 -0.009 0.000 0.317 177 S C -0.904 173.978 174.600 0.471 0.000 1.090 177 S CA -0.455 57.946 58.200 0.335 0.000 1.089 177 S CB 0.845 64.242 63.200 0.329 0.000 0.997 177 S HN 0.802 nan 8.310 nan 0.000 0.470 178 T N 5.561 120.308 114.554 0.323 0.000 2.809 178 T HA 0.384 4.729 4.350 -0.009 0.000 0.296 178 T C -0.740 173.964 174.700 0.007 0.000 1.015 178 T CA -0.372 61.843 62.100 0.191 0.000 0.954 178 T CB 0.809 69.738 68.868 0.102 0.000 0.950 178 T HN 0.544 nan 8.240 nan 0.000 0.450 179 L N 4.414 125.479 121.223 -0.263 0.000 2.265 179 L HA 0.523 4.858 4.340 -0.009 0.000 0.288 179 L C -0.079 176.616 176.870 -0.291 0.000 1.058 179 L CA 0.357 54.862 54.840 -0.559 0.000 0.809 179 L CB 0.768 42.015 42.059 -1.354 0.000 1.179 179 L HN 0.542 nan 8.230 nan 0.000 0.429 180 T N 6.552 120.996 114.554 -0.184 0.000 2.797 180 T HA 0.687 5.032 4.350 -0.009 0.000 0.279 180 T C -0.436 174.220 174.700 -0.073 0.000 0.991 180 T CA -0.368 61.665 62.100 -0.112 0.000 0.979 180 T CB 0.894 69.720 68.868 -0.070 0.000 0.943 180 T HN 0.440 nan 8.240 nan 0.000 0.444 181 L N 1.785 122.978 121.223 -0.049 0.000 2.376 181 L HA 0.601 4.935 4.340 -0.009 0.000 0.258 181 L C 0.528 177.410 176.870 0.019 0.000 1.013 181 L CA -1.279 53.573 54.840 0.020 0.000 0.822 181 L CB 2.287 44.416 42.059 0.117 0.000 1.388 181 L HN 0.707 nan 8.230 nan 0.000 0.413 182 S N -0.193 115.536 115.700 0.049 0.000 2.579 182 S HA 0.082 4.546 4.470 -0.009 0.000 0.275 182 S C 0.882 175.533 174.600 0.084 0.000 1.345 182 S CA -0.251 57.976 58.200 0.045 0.000 1.031 182 S CB 1.234 64.461 63.200 0.045 0.000 0.892 182 S HN 0.788 nan 8.310 nan 0.000 0.529 183 K N 1.748 122.186 120.400 0.063 0.000 2.074 183 K HA -0.191 4.124 4.320 -0.009 0.000 0.209 183 K C 2.191 178.877 176.600 0.143 0.000 1.048 183 K CA 1.571 57.921 56.287 0.105 0.000 0.926 183 K CB -0.955 31.581 32.500 0.060 0.000 0.713 183 K HN 0.789 nan 8.250 nan 0.000 0.444 184 A N 1.474 124.347 122.820 0.088 0.000 1.865 184 A HA -0.229 4.086 4.320 -0.009 0.000 0.217 184 A C 1.772 179.399 177.584 0.072 0.000 1.191 184 A CA 2.216 54.291 52.037 0.064 0.000 0.623 184 A CB -0.920 18.102 19.000 0.037 0.000 0.826 184 A HN 0.476 nan 8.150 nan 0.000 0.444 185 D N -1.878 118.581 120.400 0.098 0.000 2.104 185 D HA -0.180 4.454 4.640 -0.009 0.000 0.194 185 D C 1.723 178.151 176.300 0.213 0.000 0.994 185 D CA 1.716 55.792 54.000 0.126 0.000 0.830 185 D CB -0.455 40.435 40.800 0.150 0.000 0.959 185 D HN 0.566 nan 8.370 nan 0.000 0.452 186 Y N 1.438 121.819 120.300 0.136 0.000 2.151 186 Y HA -0.195 4.350 4.550 -0.009 0.000 0.284 186 Y C 1.796 177.827 175.900 0.218 0.000 1.166 186 Y CA 1.659 59.878 58.100 0.199 0.000 1.163 186 Y CB -0.138 38.353 38.460 0.053 0.000 0.974 186 Y HN -0.001 nan 8.280 nan 0.000 0.511 187 E N 0.019 120.254 120.200 0.058 0.000 2.502 187 E HA -0.089 4.255 4.350 -0.009 0.000 0.194 187 E C 1.613 178.160 176.600 -0.087 0.000 1.062 187 E CA 0.479 56.852 56.400 -0.045 0.000 0.867 187 E CB -0.007 29.724 29.700 0.053 0.000 0.888 187 E HN 0.507 nan 8.360 nan 0.000 0.510 188 K N 0.278 120.594 120.400 -0.141 0.000 2.404 188 K HA 0.025 4.340 4.320 -0.009 0.000 0.194 188 K C -0.106 176.180 176.600 -0.523 0.000 1.023 188 K CA 0.327 56.433 56.287 -0.303 0.000 1.094 188 K CB 0.335 32.643 32.500 -0.320 0.000 0.841 188 K HN 0.066 nan 8.250 nan 0.000 0.523 189 H N 0.372 119.397 119.070 -0.074 0.000 2.894 189 H HA 0.242 4.793 4.556 -0.009 0.000 0.368 189 H C -0.110 175.130 175.328 -0.146 0.000 1.181 189 H CA -0.724 55.228 56.048 -0.159 0.000 1.146 189 H CB 2.619 32.197 29.762 -0.307 0.000 1.839 189 H HN -0.077 nan 8.280 nan 0.000 0.557 190 K N 0.679 121.047 120.400 -0.053 0.000 2.267 190 K HA 0.155 4.470 4.320 -0.009 0.000 0.213 190 K C 0.059 176.608 176.600 -0.087 0.000 1.060 190 K CA 0.228 56.494 56.287 -0.035 0.000 0.935 190 K CB 0.557 33.039 32.500 -0.030 0.000 1.096 190 K HN 0.168 nan 8.250 nan 0.000 0.468 191 V N 2.549 122.327 119.914 -0.227 0.000 2.383 191 V HA 0.303 4.418 4.120 -0.009 0.000 0.275 191 V C -1.640 174.157 176.094 -0.494 0.000 1.036 191 V CA -0.576 61.572 62.300 -0.253 0.000 0.889 191 V CB 0.430 32.158 31.823 -0.158 0.000 0.985 191 V HN 0.219 nan 8.190 nan 0.000 0.459 192 Y N 5.168 125.180 120.300 -0.480 0.000 2.335 192 Y HA 0.774 5.319 4.550 -0.009 0.000 0.338 192 Y C 0.409 176.164 175.900 -0.241 0.000 0.977 192 Y CA -0.155 57.708 58.100 -0.397 0.000 1.114 192 Y CB 1.989 40.040 38.460 -0.682 0.000 1.182 192 Y HN 0.833 nan 8.280 nan 0.000 0.463 193 A N 2.008 124.894 122.820 0.110 0.000 2.449 193 A HA 0.659 4.973 4.320 -0.009 0.000 0.302 193 A C -1.550 176.027 177.584 -0.010 0.000 1.048 193 A CA -0.720 51.340 52.037 0.039 0.000 0.708 193 A CB 1.121 20.100 19.000 -0.036 0.000 1.274 193 A HN 0.837 nan 8.150 nan 0.000 0.410 194 c N 2.202 120.666 118.600 -0.228 0.000 2.316 194 c HA 0.677 5.241 4.570 -0.009 0.000 0.324 194 c C -0.229 173.659 174.090 -0.337 0.000 1.226 194 c CA -0.338 55.654 56.329 -0.562 0.000 1.450 194 c CB -0.392 41.641 42.510 -0.795 0.000 2.123 194 c HN 0.902 nan 8.230 nan 0.000 0.454 195 E N 4.514 124.542 120.200 -0.287 0.000 2.134 195 E HA 0.586 4.931 4.350 -0.009 0.000 0.278 195 E C -1.239 175.241 176.600 -0.200 0.000 0.959 195 E CA -0.317 55.968 56.400 -0.193 0.000 0.783 195 E CB 1.422 31.045 29.700 -0.128 0.000 1.095 195 E HN 0.635 nan 8.360 nan 0.000 0.399 196 V N 4.106 123.913 119.914 -0.177 0.000 2.417 196 V HA 0.320 4.434 4.120 -0.009 0.000 0.291 196 V C -0.166 175.854 176.094 -0.123 0.000 1.024 196 V CA -0.618 61.578 62.300 -0.173 0.000 0.861 196 V CB 1.914 33.615 31.823 -0.203 0.000 0.985 196 V HN 0.725 nan 8.190 nan 0.000 0.436 197 T N 4.811 119.303 114.554 -0.103 0.000 2.797 197 T HA 0.585 4.930 4.350 -0.009 0.000 0.279 197 T C -0.783 173.900 174.700 -0.029 0.000 0.991 197 T CA -0.320 61.741 62.100 -0.066 0.000 0.979 197 T CB 0.626 69.454 68.868 -0.067 0.000 0.943 197 T HN 0.781 nan 8.240 nan 0.000 0.444 198 H N 1.533 120.526 119.070 -0.129 0.000 3.094 198 H HA 0.173 4.723 4.556 -0.009 0.000 0.346 198 H C 0.529 175.817 175.328 -0.068 0.000 1.238 198 H CA -0.438 55.534 56.048 -0.127 0.000 1.209 198 H CB 1.935 31.580 29.762 -0.194 0.000 1.911 198 H HN 0.697 nan 8.280 nan 0.000 0.540 199 Q N 2.441 121.892 119.800 -0.581 0.000 2.173 199 Q HA -0.117 4.218 4.340 -0.009 0.000 0.208 199 Q C 1.486 177.464 176.000 -0.037 0.000 0.989 199 Q CA 2.217 57.849 55.803 -0.285 0.000 0.872 199 Q CB -0.287 28.251 28.738 -0.333 0.000 0.909 199 Q HN 0.833 nan 8.270 nan 0.000 0.420 200 G N 0.123 109.047 108.800 0.206 0.000 2.598 200 G HA2 0.013 3.968 3.960 -0.009 0.000 0.215 200 G HA3 0.013 3.968 3.960 -0.009 0.000 0.215 200 G C 0.339 175.324 174.900 0.142 0.000 1.131 200 G CA 0.012 45.261 45.100 0.249 0.000 0.785 200 G HN 0.201 nan 8.290 nan 0.000 0.539 201 L N 1.452 122.746 121.223 0.117 0.000 2.272 201 L HA 0.228 4.563 4.340 -0.009 0.000 0.289 201 L C 1.790 178.667 176.870 0.013 0.000 1.032 201 L CA -0.456 54.409 54.840 0.042 0.000 0.810 201 L CB 1.916 43.987 42.059 0.019 0.000 1.205 201 L HN 0.178 nan 8.230 nan 0.000 0.422 202 S N 0.811 116.514 115.700 0.004 0.000 2.382 202 S HA -0.035 4.430 4.470 -0.009 0.000 0.228 202 S C 0.807 175.398 174.600 -0.015 0.000 1.027 202 S CA 0.456 58.653 58.200 -0.006 0.000 0.991 202 S CB 0.041 63.238 63.200 -0.005 0.000 0.823 202 S HN 0.574 nan 8.310 nan 0.000 0.469 203 S N 1.635 117.323 115.700 -0.020 0.000 2.627 203 S HA 0.661 5.125 4.470 -0.009 0.000 0.283 203 S C -3.015 171.564 174.600 -0.036 0.000 1.127 203 S CA -1.358 56.825 58.200 -0.028 0.000 0.863 203 S CB 1.656 64.839 63.200 -0.028 0.000 1.121 203 S HN 0.134 nan 8.310 nan 0.000 0.479 204 P HA 0.199 nan 4.420 nan 0.000 0.268 204 P C -1.227 176.033 177.300 -0.068 0.000 1.204 204 P CA -0.234 62.831 63.100 -0.059 0.000 0.768 204 P CB 0.295 31.957 31.700 -0.063 0.000 0.842 205 V N 3.651 123.514 119.914 -0.085 0.000 2.427 205 V HA 0.369 4.484 4.120 -0.009 0.000 0.286 205 V C 0.401 176.426 176.094 -0.116 0.000 1.034 205 V CA -0.067 62.174 62.300 -0.097 0.000 0.893 205 V CB 1.589 33.345 31.823 -0.111 0.000 0.982 205 V HN 0.508 nan 8.190 nan 0.000 0.452 206 T N 5.246 119.736 114.554 -0.106 0.000 2.807 206 T HA 0.510 4.855 4.350 -0.009 0.000 0.279 206 T C -0.522 174.116 174.700 -0.104 0.000 0.993 206 T CA -0.812 61.221 62.100 -0.111 0.000 0.970 206 T CB 1.228 70.043 68.868 -0.087 0.000 0.950 206 T HN 0.449 nan 8.240 nan 0.000 0.441 207 K N 2.373 122.706 120.400 -0.112 0.000 2.324 207 K HA 0.752 5.067 4.320 -0.009 0.000 0.253 207 K C -0.407 176.185 176.600 -0.015 0.000 0.932 207 K CA -0.703 55.539 56.287 -0.073 0.000 0.799 207 K CB 2.086 34.524 32.500 -0.104 0.000 1.154 207 K HN 0.814 nan 8.250 nan 0.000 0.425 208 S N 1.188 116.915 115.700 0.045 0.000 2.638 208 S HA 0.848 5.312 4.470 -0.009 0.000 0.274 208 S C -0.913 173.812 174.600 0.208 0.000 1.157 208 S CA -0.891 57.357 58.200 0.080 0.000 0.826 208 S CB 1.333 64.529 63.200 -0.006 0.000 1.139 208 S HN 0.506 nan 8.310 nan 0.000 0.474 209 F N -1.005 119.027 119.950 0.137 0.000 2.686 209 F HA 0.745 5.266 4.527 -0.009 0.000 0.311 209 F C -1.563 174.340 175.800 0.172 0.000 1.128 209 F CA -1.070 57.010 58.000 0.134 0.000 0.946 209 F CB 0.937 40.021 39.000 0.139 0.000 1.336 209 F HN 0.495 nan 8.300 nan 0.000 0.457 210 N N 1.860 120.756 118.700 0.326 0.000 2.408 210 N HA 0.299 5.034 4.740 -0.009 0.000 0.280 210 N C 0.695 176.447 175.510 0.402 0.000 1.002 210 N CA -0.676 52.508 53.050 0.223 0.000 0.907 210 N CB 2.201 40.769 38.487 0.136 0.000 1.161 210 N HN 0.872 nan 8.380 nan 0.000 0.488 211 R N 1.825 122.534 120.500 0.349 0.000 2.154 211 R HA -0.163 4.171 4.340 -0.009 0.000 0.248 211 R C 1.504 177.951 176.300 0.246 0.000 1.155 211 R CA 1.994 58.309 56.100 0.359 0.000 0.979 211 R CB -0.256 30.114 30.300 0.117 0.000 0.869 211 R HN 0.704 nan 8.270 nan 0.000 0.452 212 G N -0.365 108.537 108.800 0.171 0.000 2.688 212 G HA2 -0.108 3.847 3.960 -0.009 0.000 0.211 212 G HA3 -0.108 3.847 3.960 -0.009 0.000 0.211 212 G C 0.048 175.024 174.900 0.126 0.000 1.399 212 G CA 0.711 45.883 45.100 0.121 0.000 0.901 212 G HN 0.394 nan 8.290 nan 0.000 0.555 213 E N 0.000 120.269 120.200 0.115 0.000 2.725 213 E HA 0.000 4.345 4.350 -0.009 0.000 0.291 213 E CA 0.000 56.470 56.400 0.117 0.000 0.976 213 E CB 0.000 29.749 29.700 0.082 0.000 0.812 213 E HN 0.000 nan 8.360 nan 0.000 0.440