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 3f1f_1_D DATA FIRST_RESID 2 DATA SEQUENCE AVKKFKPYTP SRRFMTVADF SEITKTEPEK SLVKPLKKTG GRNNQGRITV DATA SEQUENCE RFRGGGHKRL YRIIDFKRWD KVGIPAKVAA IEYDPNRSAR IALLHYVDGE DATA SEQUENCE KRYIIAPDGL QVGQQVVAGP DAPIQVGNAL PLRFIPVGTV VHAVELEPKK DATA SEQUENCE GAKLARAAGT SAQIQGREGD YVILRLPSGE LRKVHGECYA TVGAVGNADH DATA SEQUENCE KNIVLGKAGR SRWLGRRPHV RGAAMNPVDH PHGGGEGRAP RGRPPASPWG DATA SEQUENCE WQTKGLKTRK RRKPSSRFII A 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.549 177.584 -0.059 0.000 1.274 2 A CA 0.000 52.012 52.037 -0.041 0.000 0.836 2 A CB 0.000 18.984 19.000 -0.026 0.000 0.831 3 V N 1.121 120.994 119.914 -0.067 0.000 2.932 3 V HA 0.449 4.569 4.120 0.000 0.000 0.307 3 V C -0.647 175.384 176.094 -0.106 0.000 1.147 3 V CA -0.626 61.625 62.300 -0.082 0.000 0.951 3 V CB 1.935 33.730 31.823 -0.046 0.000 1.031 3 V HN 0.593 nan 8.190 nan 0.000 0.426 4 K N 2.871 123.184 120.400 -0.144 0.000 2.201 4 K HA 0.572 4.892 4.320 0.000 0.000 0.278 4 K C -0.311 176.130 176.600 -0.266 0.000 1.027 4 K CA -0.449 55.701 56.287 -0.228 0.000 0.909 4 K CB 1.021 33.349 32.500 -0.287 0.000 1.062 4 K HN 0.579 nan 8.250 nan 0.000 0.465 5 K N 2.343 122.564 120.400 -0.299 0.000 2.646 5 K HA 0.510 4.830 4.320 0.000 0.000 0.270 5 K C -0.971 175.319 176.600 -0.517 0.000 1.026 5 K CA -0.249 55.909 56.287 -0.215 0.000 1.043 5 K CB 0.528 32.971 32.500 -0.096 0.000 1.383 5 K HN 0.419 nan 8.250 nan 0.000 0.513 6 F N 0.003 119.925 119.950 -0.047 0.000 2.604 6 F HA 0.306 4.833 4.527 0.000 0.000 0.316 6 F C -0.264 175.470 175.800 -0.109 0.000 1.136 6 F CA -0.937 57.027 58.000 -0.061 0.000 0.989 6 F CB 1.815 40.739 39.000 -0.126 0.000 1.258 6 F HN 0.113 nan 8.300 nan 0.000 0.451 7 K N 4.533 125.013 120.400 0.134 0.000 2.448 7 K HA 0.146 4.466 4.320 0.000 0.000 0.278 7 K C -2.177 174.382 176.600 -0.068 0.000 1.009 7 K CA -1.354 54.974 56.287 0.070 0.000 0.995 7 K CB 0.621 33.219 32.500 0.163 0.000 0.917 7 K HN 0.179 nan 8.250 nan 0.000 0.481 8 P HA -0.036 nan 4.420 nan 0.000 0.252 8 P C -0.800 176.421 177.300 -0.132 0.000 1.694 8 P CA 0.187 63.158 63.100 -0.215 0.000 1.163 8 P CB -0.547 31.048 31.700 -0.175 0.000 1.934 9 Y N 0.192 120.488 120.300 -0.007 0.000 2.490 9 Y HA 0.364 4.914 4.550 0.000 0.000 0.281 9 Y C 0.767 176.656 175.900 -0.018 0.000 1.174 9 Y CA -0.556 57.541 58.100 -0.006 0.000 1.295 9 Y CB -0.114 38.352 38.460 0.010 0.000 1.062 9 Y HN 0.188 nan 8.280 nan 0.000 0.522 10 T N 0.480 114.958 114.554 -0.126 0.000 3.128 10 T HA 0.293 4.643 4.350 0.000 0.000 0.363 10 T C -3.295 171.317 174.700 -0.147 0.000 1.610 10 T CA -1.566 60.486 62.100 -0.079 0.000 1.126 10 T CB 1.825 70.674 68.868 -0.030 0.000 1.416 10 T HN -0.131 nan 8.240 nan 0.000 0.480 11 P HA 0.184 nan 4.420 nan 0.000 0.274 11 P C 0.188 177.447 177.300 -0.067 0.000 1.264 11 P CA 0.900 63.956 63.100 -0.073 0.000 0.795 11 P CB 0.175 31.866 31.700 -0.016 0.000 1.064 12 S N -1.922 113.783 115.700 0.009 0.000 3.550 12 S HA -0.231 4.239 4.470 0.000 0.000 0.372 12 S C 0.558 175.097 174.600 -0.102 0.000 0.966 12 S CA 1.252 59.454 58.200 0.003 0.000 1.229 12 S CB -1.967 61.214 63.200 -0.032 0.000 0.917 12 S HN 0.893 nan 8.310 nan 0.000 0.496 13 R N 0.330 120.738 120.500 -0.153 0.000 2.333 13 R HA 0.087 4.428 4.340 0.000 0.000 0.082 13 R C 0.988 177.109 176.300 -0.298 0.000 0.528 13 R CA 0.653 56.570 56.100 -0.306 0.000 0.877 13 R CB -0.643 29.398 30.300 -0.431 0.000 1.050 13 R HN 0.638 nan 8.270 nan 0.000 0.526 14 R N -0.669 119.647 120.500 -0.307 0.000 2.265 14 R HA 0.286 4.626 4.340 0.000 0.000 0.194 14 R C 0.461 176.456 176.300 -0.508 0.000 0.931 14 R CA 0.910 56.745 56.100 -0.442 0.000 1.032 14 R CB -0.086 29.849 30.300 -0.608 0.000 0.980 14 R HN 0.181 nan 8.270 nan 0.000 0.497 15 F N 0.508 120.436 119.950 -0.037 0.000 2.653 15 F HA 0.346 4.873 4.527 0.000 0.000 0.288 15 F C 1.269 177.075 175.800 0.010 0.000 1.121 15 F CA -0.790 57.200 58.000 -0.016 0.000 1.384 15 F CB 0.209 39.187 39.000 -0.036 0.000 1.115 15 F HN -0.120 nan 8.300 nan 0.000 0.599 16 M N 2.072 121.763 119.600 0.151 0.000 2.235 16 M HA 0.055 4.535 4.480 0.000 0.000 0.336 16 M C -0.018 176.433 176.300 0.252 0.000 1.146 16 M CA 0.857 56.223 55.300 0.110 0.000 1.018 16 M CB 0.339 32.894 32.600 -0.076 0.000 1.694 16 M HN 0.250 nan 8.290 nan 0.000 0.451 17 T N 2.284 116.968 114.554 0.216 0.000 2.900 17 T HA 0.709 5.059 4.350 0.000 0.000 0.303 17 T C -0.922 173.899 174.700 0.202 0.000 1.142 17 T CA -0.956 61.286 62.100 0.236 0.000 1.007 17 T CB 1.764 70.698 68.868 0.111 0.000 1.156 17 T HN 0.771 nan 8.240 nan 0.000 0.490 18 V N 0.367 120.378 119.914 0.162 0.000 2.888 18 V HA 0.887 5.008 4.120 0.000 0.000 0.309 18 V C -0.098 175.925 176.094 -0.120 0.000 1.114 18 V CA -0.519 61.840 62.300 0.097 0.000 0.940 18 V CB 1.340 33.298 31.823 0.224 0.000 1.021 18 V HN 1.616 nan 8.190 nan 0.000 0.426 19 A N 4.111 126.782 122.820 -0.248 0.000 2.425 19 A HA 0.516 4.836 4.320 0.000 0.000 0.242 19 A C 0.034 177.178 177.584 -0.733 0.000 1.077 19 A CA 0.270 52.079 52.037 -0.379 0.000 0.781 19 A CB 0.006 18.863 19.000 -0.237 0.000 1.020 19 A HN 1.247 nan 8.150 nan 0.000 0.494 20 D N 0.591 120.734 120.400 -0.428 0.000 2.358 20 D HA 0.135 4.775 4.640 0.000 0.000 0.258 20 D C -0.519 175.583 176.300 -0.330 0.000 1.223 20 D CA -0.119 53.667 54.000 -0.357 0.000 0.886 20 D CB 0.025 40.733 40.800 -0.154 0.000 1.120 20 D HN 0.347 nan 8.370 nan 0.000 0.482 21 F N 1.080 121.034 119.950 0.008 0.000 2.757 21 F HA 0.016 4.543 4.527 0.000 0.000 0.292 21 F C 2.125 177.929 175.800 0.007 0.000 1.204 21 F CA -0.425 57.578 58.000 0.005 0.000 1.417 21 F CB -0.200 38.777 39.000 -0.038 0.000 1.001 21 F HN 0.319 nan 8.300 nan 0.000 0.508 22 S N -1.069 114.689 115.700 0.097 0.000 2.383 22 S HA -0.179 4.291 4.470 0.000 0.000 0.227 22 S C 1.944 176.588 174.600 0.073 0.000 1.026 22 S CA 0.798 59.039 58.200 0.067 0.000 0.981 22 S CB -0.170 63.044 63.200 0.024 0.000 0.818 22 S HN 0.272 nan 8.310 nan 0.000 0.472 23 E N 1.454 121.700 120.200 0.077 0.000 2.209 23 E HA 0.074 4.424 4.350 0.000 0.000 0.196 23 E C 0.460 177.112 176.600 0.086 0.000 0.993 23 E CA 0.246 56.689 56.400 0.072 0.000 0.819 23 E CB -0.433 29.311 29.700 0.073 0.000 0.745 23 E HN 0.630 nan 8.360 nan 0.000 0.477 24 I N 1.928 122.572 120.570 0.124 0.000 2.578 24 I HA -0.085 4.085 4.170 0.000 0.000 0.286 24 I C 0.653 176.814 176.117 0.074 0.000 1.126 24 I CA 0.203 61.570 61.300 0.112 0.000 1.380 24 I CB 0.349 38.431 38.000 0.137 0.000 1.408 24 I HN -0.165 nan 8.210 nan 0.000 0.532 25 T N 8.217 122.804 114.554 0.055 0.000 3.058 25 T HA -0.022 4.328 4.350 0.000 0.000 0.249 25 T C 0.570 175.292 174.700 0.037 0.000 0.949 25 T CA -0.270 61.853 62.100 0.039 0.000 1.204 25 T CB -0.763 68.122 68.868 0.029 0.000 0.963 25 T HN 0.497 nan 8.240 nan 0.000 0.634 26 K N 3.119 123.540 120.400 0.035 0.000 4.597 26 K HA -0.174 4.146 4.320 0.000 0.000 0.315 26 K C 0.033 176.648 176.600 0.025 0.000 0.687 26 K CA 0.602 56.906 56.287 0.027 0.000 0.807 26 K CB -0.891 31.623 32.500 0.023 0.000 2.012 26 K HN 0.619 nan 8.250 nan 0.000 0.351 27 T N 0.797 115.364 114.554 0.022 0.000 4.058 27 T HA 0.033 4.383 4.350 0.000 0.000 0.297 27 T C 0.458 175.168 174.700 0.017 0.000 0.675 27 T CA -0.660 61.455 62.100 0.024 0.000 0.974 27 T CB 0.706 69.596 68.868 0.038 0.000 1.115 27 T HN 0.529 nan 8.240 nan 0.000 0.480 28 E N 3.133 123.335 120.200 0.003 0.000 2.006 28 E HA 0.048 4.398 4.350 0.000 0.000 0.192 28 E C -1.547 175.062 176.600 0.015 0.000 0.993 28 E CA 0.904 57.300 56.400 -0.006 0.000 0.808 28 E CB -0.770 28.919 29.700 -0.018 0.000 0.764 28 E HN 0.477 nan 8.360 nan 0.000 0.449 29 P HA 0.027 nan 4.420 nan 0.000 0.268 29 P C -0.398 176.928 177.300 0.044 0.000 1.204 29 P CA 0.374 63.489 63.100 0.025 0.000 0.768 29 P CB 0.483 32.195 31.700 0.021 0.000 0.842 30 E N 1.699 121.927 120.200 0.046 0.000 2.351 30 E HA 0.147 4.497 4.350 0.000 0.000 0.255 30 E C -0.024 176.634 176.600 0.097 0.000 1.188 30 E CA -0.649 55.802 56.400 0.085 0.000 0.940 30 E CB 0.417 30.143 29.700 0.044 0.000 1.094 30 E HN 0.127 nan 8.360 nan 0.000 0.474 31 K N 1.099 121.592 120.400 0.155 0.000 2.083 31 K HA 0.014 4.334 4.320 0.000 0.000 0.246 31 K C 1.026 177.644 176.600 0.030 0.000 1.160 31 K CA 0.153 56.472 56.287 0.052 0.000 1.060 31 K CB -0.682 31.775 32.500 -0.072 0.000 1.417 31 K HN 0.421 nan 8.250 nan 0.000 0.329 32 S N 3.507 119.222 115.700 0.024 0.000 2.421 32 S HA -0.199 4.271 4.470 0.000 0.000 0.239 32 S C 0.927 175.528 174.600 0.001 0.000 1.054 32 S CA 1.223 59.431 58.200 0.013 0.000 1.035 32 S CB -0.581 62.624 63.200 0.008 0.000 0.840 32 S HN 0.553 nan 8.310 nan 0.000 0.475 33 L N 0.198 121.416 121.223 -0.009 0.000 2.309 33 L HA 0.187 4.527 4.340 0.000 0.000 0.225 33 L C 1.203 178.058 176.870 -0.024 0.000 1.209 33 L CA -0.420 54.408 54.840 -0.020 0.000 0.822 33 L CB -0.737 41.304 42.059 -0.029 0.000 1.148 33 L HN -0.021 nan 8.230 nan 0.000 0.591 34 V N 1.142 121.037 119.914 -0.032 0.000 2.589 34 V HA -0.126 3.994 4.120 0.000 0.000 0.232 34 V C 0.588 176.657 176.094 -0.041 0.000 1.131 34 V CA 1.406 63.687 62.300 -0.032 0.000 1.300 34 V CB -1.340 30.460 31.823 -0.037 0.000 1.254 34 V HN 0.857 nan 8.190 nan 0.000 0.485 35 K N 3.477 123.866 120.400 -0.018 0.000 3.010 35 K HA 0.332 4.652 4.320 0.000 0.000 0.205 35 K C -2.461 174.131 176.600 -0.013 0.000 1.704 35 K CA 0.057 56.352 56.287 0.014 0.000 1.297 35 K CB 0.087 32.636 32.500 0.083 0.000 2.032 35 K HN 0.360 nan 8.250 nan 0.000 0.573 36 P HA 0.373 nan 4.420 nan 0.000 0.278 36 P C -1.521 175.783 177.300 0.006 0.000 1.266 36 P CA -0.338 62.746 63.100 -0.026 0.000 0.807 36 P CB 0.929 32.626 31.700 -0.005 0.000 1.094 37 L N -0.632 120.614 121.223 0.040 0.000 2.700 37 L HA 0.303 4.643 4.340 0.000 0.000 0.255 37 L C -1.234 175.695 176.870 0.099 0.000 0.933 37 L CA -0.900 53.989 54.840 0.082 0.000 0.920 37 L CB 0.951 43.094 42.059 0.141 0.000 1.472 37 L HN 0.358 nan 8.230 nan 0.000 0.426 38 K N 3.002 123.441 120.400 0.065 0.000 2.440 38 K HA 0.352 4.672 4.320 0.000 0.000 0.270 38 K C -0.615 176.021 176.600 0.059 0.000 0.980 38 K CA -0.334 55.983 56.287 0.049 0.000 0.953 38 K CB 0.706 33.223 32.500 0.028 0.000 0.925 38 K HN 0.622 nan 8.250 nan 0.000 0.497 39 K N 0.414 120.837 120.400 0.037 0.000 2.509 39 K HA 0.395 4.715 4.320 0.000 0.000 0.266 39 K C -1.531 175.069 176.600 0.001 0.000 0.987 39 K CA -0.617 55.679 56.287 0.015 0.000 0.868 39 K CB 2.398 34.917 32.500 0.031 0.000 1.421 39 K HN 0.919 nan 8.250 nan 0.000 0.444 40 T N -0.760 113.787 114.554 -0.011 0.000 2.733 40 T HA 0.624 4.974 4.350 0.000 0.000 0.312 40 T C -0.759 173.939 174.700 -0.004 0.000 1.590 40 T CA -0.324 61.774 62.100 -0.004 0.000 1.005 40 T CB 1.338 70.205 68.868 -0.003 0.000 1.528 40 T HN 0.982 nan 8.240 nan 0.000 0.496 41 G N -0.675 108.129 108.800 0.006 0.000 3.409 41 G HA2 0.321 4.281 3.960 0.000 0.000 0.686 41 G HA3 0.321 4.281 3.960 0.000 0.000 0.686 41 G C 0.578 175.485 174.900 0.012 0.000 1.017 41 G CA -0.044 45.060 45.100 0.007 0.000 0.854 41 G HN 1.445 nan 8.290 nan 0.000 0.508 42 G N 1.669 110.480 108.800 0.018 0.000 2.880 42 G HA2 0.513 4.473 3.960 0.000 0.000 0.209 42 G HA3 0.513 4.473 3.960 0.000 0.000 0.209 42 G C 0.729 175.639 174.900 0.017 0.000 1.157 42 G CA 1.170 46.284 45.100 0.024 0.000 0.779 42 G HN 1.444 nan 8.290 nan 0.000 0.539 43 R N -1.001 119.504 120.500 0.009 0.000 2.752 43 R HA 0.168 4.508 4.340 0.000 0.000 0.277 43 R C -0.764 175.536 176.300 -0.001 0.000 1.024 43 R CA -0.775 55.327 56.100 0.003 0.000 0.866 43 R CB -0.016 30.285 30.300 0.001 0.000 1.278 43 R HN 0.035 nan 8.270 nan 0.000 0.473 44 N N 0.605 119.303 118.700 -0.004 0.000 2.267 44 N HA -0.116 4.624 4.740 0.000 0.000 0.266 44 N C 0.301 175.807 175.510 -0.006 0.000 1.295 44 N CA 0.712 53.757 53.050 -0.007 0.000 0.914 44 N CB -0.072 38.409 38.487 -0.011 0.000 1.083 44 N HN 0.778 nan 8.380 nan 0.000 0.507 45 N N -1.644 117.051 118.700 -0.008 0.000 2.446 45 N HA -0.100 4.640 4.740 0.000 0.000 0.179 45 N C -0.109 175.398 175.510 -0.005 0.000 1.054 45 N CA 0.641 53.687 53.050 -0.007 0.000 0.905 45 N CB -0.264 38.218 38.487 -0.008 0.000 0.973 45 N HN 0.646 nan 8.380 nan 0.000 0.448 46 Q N -0.839 118.959 119.800 -0.005 0.000 2.316 46 Q HA 0.499 4.839 4.340 0.000 0.000 0.215 46 Q C 1.237 177.236 176.000 -0.002 0.000 1.020 46 Q CA -0.096 55.706 55.803 -0.003 0.000 0.970 46 Q CB 0.346 29.083 28.738 -0.003 0.000 1.187 46 Q HN 0.295 nan 8.270 nan 0.000 0.546 47 G N 0.174 108.974 108.800 0.000 0.000 2.848 47 G HA2 -0.083 3.877 3.960 0.000 0.000 0.208 47 G HA3 -0.083 3.877 3.960 0.000 0.000 0.208 47 G C 0.224 175.124 174.900 0.001 0.000 1.152 47 G CA -0.091 45.010 45.100 0.001 0.000 0.789 47 G HN 0.131 nan 8.290 nan 0.000 0.531 48 R N 0.329 120.829 120.500 0.001 0.000 2.594 48 R HA 0.225 4.565 4.340 0.000 0.000 0.272 48 R C 0.534 176.834 176.300 -0.000 0.000 1.074 48 R CA -0.447 55.654 56.100 0.002 0.000 1.105 48 R CB 0.691 30.993 30.300 0.005 0.000 1.008 48 R HN 0.126 nan 8.270 nan 0.000 0.472 49 I N 1.580 122.148 120.570 -0.003 0.000 2.529 49 I HA 0.005 4.175 4.170 0.000 0.000 0.284 49 I C 1.525 177.643 176.117 0.003 0.000 1.082 49 I CA 0.366 61.661 61.300 -0.008 0.000 1.406 49 I CB 0.831 38.813 38.000 -0.030 0.000 1.405 49 I HN 0.700 nan 8.210 nan 0.000 0.548 50 T N 1.411 115.966 114.554 0.002 0.000 3.058 50 T HA 0.282 4.632 4.350 0.000 0.000 0.278 50 T C -0.043 174.667 174.700 0.017 0.000 0.974 50 T CA -0.138 61.965 62.100 0.006 0.000 0.893 50 T CB 0.158 69.018 68.868 -0.013 0.000 1.138 50 T HN 0.276 nan 8.240 nan 0.000 0.529 51 V N 2.612 122.537 119.914 0.017 0.000 2.488 51 V HA 0.486 4.606 4.120 0.000 0.000 0.293 51 V C -0.293 175.787 176.094 -0.023 0.000 1.027 51 V CA -1.197 61.125 62.300 0.038 0.000 0.862 51 V CB 1.581 33.435 31.823 0.052 0.000 1.008 51 V HN 0.368 nan 8.190 nan 0.000 0.428 52 R N 3.557 123.990 120.500 -0.112 0.000 2.827 52 R HA 0.390 4.730 4.340 0.000 0.000 0.269 52 R C 0.003 176.113 176.300 -0.318 0.000 1.048 52 R CA -0.245 55.546 56.100 -0.515 0.000 1.173 52 R CB -0.004 29.597 30.300 -1.165 0.000 1.070 52 R HN 0.571 nan 8.270 nan 0.000 0.498 53 F N -1.854 118.112 119.950 0.027 0.000 3.080 53 F HA -0.257 4.270 4.527 0.000 0.000 0.292 53 F C 0.127 175.967 175.800 0.067 0.000 0.891 53 F CA 0.406 58.429 58.000 0.039 0.000 1.086 53 F CB -1.471 37.561 39.000 0.054 0.000 1.095 53 F HN 0.438 nan 8.300 nan 0.000 0.633 54 R N 0.376 120.967 120.500 0.153 0.000 2.782 54 R HA 0.882 5.222 4.340 0.000 0.000 0.258 54 R C 0.800 177.163 176.300 0.105 0.000 1.055 54 R CA -0.199 55.976 56.100 0.124 0.000 1.065 54 R CB 1.387 31.738 30.300 0.084 0.000 1.172 54 R HN 0.627 nan 8.270 nan 0.000 0.510 55 G N -1.498 107.360 108.800 0.097 0.000 2.497 55 G HA2 0.243 4.203 3.960 0.000 0.000 0.686 55 G HA3 0.243 4.203 3.960 0.000 0.000 0.686 55 G C 0.396 175.358 174.900 0.103 0.000 1.288 55 G CA 0.032 45.184 45.100 0.088 0.000 0.899 55 G HN 1.004 nan 8.290 nan 0.000 0.608 56 G N -0.923 107.936 108.800 0.099 0.000 2.527 56 G HA2 0.365 4.325 3.960 0.000 0.000 0.218 56 G HA3 0.365 4.325 3.960 0.000 0.000 0.218 56 G C 2.295 177.280 174.900 0.143 0.000 1.177 56 G CA 1.297 46.468 45.100 0.119 0.000 0.695 56 G HN 3.044 nan 8.290 nan 0.000 0.517 57 G N 0.651 109.540 108.800 0.148 0.000 2.463 57 G HA2 0.012 3.972 3.960 0.000 0.000 0.859 57 G HA3 0.012 3.972 3.960 0.000 0.000 0.859 57 G C 0.047 175.085 174.900 0.230 0.000 1.376 57 G CA 1.280 46.479 45.100 0.166 0.000 0.889 57 G HN 2.130 nan 8.290 nan 0.000 0.511 58 H N 0.078 119.197 119.070 0.081 0.000 3.093 58 H HA 0.268 4.824 4.556 0.000 0.000 0.311 58 H C 0.220 175.569 175.328 0.036 0.000 1.294 58 H CA -0.289 55.788 56.048 0.048 0.000 1.628 58 H CB -0.028 29.751 29.762 0.028 0.000 1.874 58 H HN 0.731 nan 8.280 nan 0.000 0.574 59 K N 4.043 124.299 120.400 -0.240 0.000 2.511 59 K HA -0.228 4.092 4.320 0.000 0.000 0.267 59 K C -0.864 175.562 176.600 -0.290 0.000 1.031 59 K CA 0.993 57.124 56.287 -0.260 0.000 1.091 59 K CB 0.113 32.455 32.500 -0.262 0.000 0.923 59 K HN 0.652 nan 8.250 nan 0.000 0.469 60 R N 3.676 124.103 120.500 -0.121 0.000 2.561 60 R HA 0.330 4.670 4.340 0.000 0.000 0.297 60 R C -0.845 175.445 176.300 -0.017 0.000 0.969 60 R CA -1.124 54.937 56.100 -0.065 0.000 0.879 60 R CB 1.016 31.311 30.300 -0.009 0.000 1.178 60 R HN 0.249 nan 8.270 nan 0.000 0.445 61 L N 3.575 124.789 121.223 -0.014 0.000 2.326 61 L HA 0.239 4.579 4.340 0.000 0.000 0.278 61 L C -0.387 176.515 176.870 0.052 0.000 1.092 61 L CA -0.297 54.553 54.840 0.017 0.000 0.810 61 L CB 0.425 42.479 42.059 -0.008 0.000 1.153 61 L HN 0.589 nan 8.230 nan 0.000 0.439 62 Y N 3.884 124.163 120.300 -0.035 0.000 2.350 62 Y HA 0.438 4.988 4.550 0.000 0.000 0.340 62 Y C -0.016 175.862 175.900 -0.035 0.000 1.006 62 Y CA -0.781 57.295 58.100 -0.039 0.000 1.166 62 Y CB 0.558 39.007 38.460 -0.019 0.000 1.168 62 Y HN 0.531 nan 8.280 nan 0.000 0.502 63 R N 6.475 126.566 120.500 -0.683 0.000 2.254 63 R HA 0.376 4.716 4.340 0.000 0.000 0.318 63 R C -0.900 174.801 176.300 -0.998 0.000 1.031 63 R CA -0.339 55.375 56.100 -0.643 0.000 0.905 63 R CB 0.545 30.506 30.300 -0.565 0.000 1.050 63 R HN 0.710 nan 8.270 nan 0.000 0.456 64 I N 4.411 124.640 120.570 -0.568 0.000 2.416 64 I HA 0.155 4.325 4.170 0.000 0.000 0.288 64 I C 0.126 176.148 176.117 -0.159 0.000 1.051 64 I CA -0.203 60.874 61.300 -0.371 0.000 1.375 64 I CB 0.394 38.330 38.000 -0.108 0.000 1.407 64 I HN 0.290 nan 8.210 nan 0.000 0.516 65 I N 4.588 125.039 120.570 -0.197 0.000 2.392 65 I HA 0.159 4.329 4.170 0.000 0.000 0.295 65 I C 0.082 175.982 176.117 -0.362 0.000 0.985 65 I CA -0.467 60.610 61.300 -0.372 0.000 1.221 65 I CB 1.235 38.709 38.000 -0.877 0.000 1.366 65 I HN 0.530 nan 8.210 nan 0.000 0.467 66 D N 5.116 125.334 120.400 -0.304 0.000 2.416 66 D HA 0.115 4.755 4.640 0.000 0.000 0.240 66 D C 0.293 176.443 176.300 -0.249 0.000 1.250 66 D CA 0.203 54.071 54.000 -0.220 0.000 0.967 66 D CB -0.194 40.522 40.800 -0.140 0.000 1.059 66 D HN 0.358 nan 8.370 nan 0.000 0.512 67 F N 1.977 121.905 119.950 -0.037 0.000 2.732 67 F HA 0.108 4.635 4.527 0.000 0.000 0.303 67 F C 1.625 177.399 175.800 -0.043 0.000 1.110 67 F CA -0.163 57.834 58.000 -0.005 0.000 1.355 67 F CB 0.449 39.469 39.000 0.033 0.000 1.081 67 F HN 0.344 nan 8.300 nan 0.000 0.565 68 K N -0.003 120.354 120.400 -0.072 0.000 2.706 68 K HA 0.216 4.536 4.320 0.000 0.000 0.203 68 K C 0.199 176.377 176.600 -0.704 0.000 1.102 68 K CA -0.641 55.388 56.287 -0.431 0.000 1.058 68 K CB 0.254 32.238 32.500 -0.861 0.000 0.779 68 K HN -0.063 nan 8.250 nan 0.000 0.483 69 R N 1.272 121.597 120.500 -0.292 0.000 2.481 69 R HA -0.162 4.178 4.340 0.000 0.000 0.291 69 R C -0.369 175.752 176.300 -0.299 0.000 0.934 69 R CA 1.980 57.923 56.100 -0.262 0.000 1.116 69 R CB 0.053 30.311 30.300 -0.071 0.000 0.895 69 R HN 0.780 nan 8.270 nan 0.000 0.410 70 W N 2.573 123.660 121.300 -0.355 0.000 0.511 70 W HA -0.139 4.521 4.660 0.000 0.000 0.133 70 W C 0.213 176.567 176.519 -0.275 0.000 0.584 70 W CA 0.409 57.429 57.345 -0.542 0.000 0.155 70 W CB -1.159 27.709 29.460 -0.986 0.000 0.608 70 W HN 0.629 nan 8.180 nan 0.000 0.302 71 D N 2.149 122.203 120.400 -0.577 0.000 2.264 71 D HA -0.079 4.561 4.640 0.000 0.000 0.208 71 D C 0.721 176.916 176.300 -0.175 0.000 0.966 71 D CA 1.248 55.069 54.000 -0.299 0.000 0.864 71 D CB -0.352 40.171 40.800 -0.461 0.000 0.933 71 D HN 0.396 nan 8.370 nan 0.000 0.499 72 K N 1.254 121.524 120.400 -0.217 0.000 3.045 72 K HA 0.276 4.596 4.320 0.000 0.000 0.214 72 K C -0.420 176.129 176.600 -0.086 0.000 1.213 72 K CA -0.420 55.740 56.287 -0.211 0.000 1.111 72 K CB 1.655 33.885 32.500 -0.451 0.000 1.454 72 K HN -0.052 nan 8.250 nan 0.000 0.498 73 V N 0.121 120.025 119.914 -0.017 0.000 3.032 73 V HA 0.013 4.133 4.120 0.000 0.000 0.307 73 V C 1.716 177.825 176.094 0.025 0.000 1.097 73 V CA 0.983 63.300 62.300 0.029 0.000 1.191 73 V CB 0.400 32.258 31.823 0.058 0.000 0.964 73 V HN 0.919 nan 8.190 nan 0.000 0.494 74 G N 2.757 111.584 108.800 0.044 0.000 2.530 74 G HA2 -0.257 3.703 3.960 0.000 0.000 0.247 74 G HA3 -0.257 3.703 3.960 0.000 0.000 0.247 74 G C 0.249 175.182 174.900 0.057 0.000 1.067 74 G CA 0.415 45.541 45.100 0.043 0.000 0.650 74 G HN 0.633 nan 8.290 nan 0.000 0.531 75 I N 4.125 124.730 120.570 0.058 0.000 2.421 75 I HA 0.239 4.409 4.170 0.000 0.000 0.291 75 I C -1.201 175.056 176.117 0.233 0.000 1.089 75 I CA -2.288 59.075 61.300 0.104 0.000 1.354 75 I CB 0.009 38.023 38.000 0.023 0.000 1.413 75 I HN 0.111 nan 8.210 nan 0.000 0.513 76 P HA 0.466 nan 4.420 nan 0.000 0.279 76 P C -0.902 176.437 177.300 0.065 0.000 1.282 76 P CA -0.438 62.729 63.100 0.110 0.000 0.788 76 P CB 1.560 33.293 31.700 0.054 0.000 1.139 77 A N -0.583 122.161 122.820 -0.126 0.000 2.577 77 A HA 0.428 4.748 4.320 0.000 0.000 0.297 77 A C -0.854 176.618 177.584 -0.187 0.000 1.060 77 A CA -0.749 51.110 52.037 -0.296 0.000 0.697 77 A CB 1.194 19.636 19.000 -0.931 0.000 1.281 77 A HN 0.491 nan 8.150 nan 0.000 0.402 78 K N 2.084 122.414 120.400 -0.117 0.000 2.234 78 K HA 0.471 4.791 4.320 0.000 0.000 0.282 78 K C -0.675 175.850 176.600 -0.124 0.000 1.039 78 K CA -0.320 55.923 56.287 -0.073 0.000 0.928 78 K CB 0.810 33.311 32.500 0.001 0.000 1.039 78 K HN 0.488 nan 8.250 nan 0.000 0.470 79 V N 4.963 124.812 119.914 -0.108 0.000 2.381 79 V HA 0.040 4.160 4.120 0.000 0.000 0.257 79 V C 1.147 177.177 176.094 -0.106 0.000 1.057 79 V CA 0.181 62.407 62.300 -0.123 0.000 1.013 79 V CB 0.155 31.933 31.823 -0.076 0.000 1.069 79 V HN 0.914 nan 8.190 nan 0.000 0.484 80 A N 3.906 126.612 122.820 -0.189 0.000 2.132 80 A HA 0.719 5.040 4.320 0.000 0.000 0.213 80 A C 1.042 178.571 177.584 -0.092 0.000 1.154 80 A CA 0.883 52.836 52.037 -0.140 0.000 0.753 80 A CB 0.180 19.015 19.000 -0.276 0.000 0.826 80 A HN 1.153 nan 8.150 nan 0.000 0.469 81 A N -0.854 121.909 122.820 -0.094 0.000 2.601 81 A HA 0.617 4.937 4.320 0.000 0.000 0.291 81 A C -1.616 175.969 177.584 0.002 0.000 1.075 81 A CA -0.404 51.616 52.037 -0.028 0.000 0.671 81 A CB 0.662 19.654 19.000 -0.012 0.000 1.277 81 A HN 0.218 nan 8.150 nan 0.000 0.417 82 I N 1.889 122.475 120.570 0.028 0.000 2.583 82 I HA 0.279 4.449 4.170 0.000 0.000 0.276 82 I C -0.182 175.967 176.117 0.053 0.000 1.089 82 I CA 0.042 61.365 61.300 0.038 0.000 1.103 82 I CB 0.635 38.657 38.000 0.038 0.000 1.209 82 I HN 0.804 nan 8.210 nan 0.000 0.484 83 E N 3.171 123.397 120.200 0.044 0.000 2.280 83 E HA 0.317 4.667 4.350 0.000 0.000 0.261 83 E C -1.058 175.571 176.600 0.049 0.000 1.088 83 E CA -0.719 55.707 56.400 0.043 0.000 0.915 83 E CB 1.728 31.440 29.700 0.020 0.000 1.141 83 E HN 0.354 nan 8.360 nan 0.000 0.433 84 Y N 1.152 121.408 120.300 -0.074 0.000 2.299 84 Y HA 0.192 4.742 4.550 0.000 0.000 0.326 84 Y C -0.688 175.144 175.900 -0.112 0.000 1.164 84 Y CA -0.229 57.824 58.100 -0.078 0.000 1.234 84 Y CB 0.994 39.374 38.460 -0.133 0.000 1.219 84 Y HN 0.308 nan 8.280 nan 0.000 0.497 85 D N 7.548 127.533 120.400 -0.692 0.000 2.575 85 D HA 0.274 4.914 4.640 0.000 0.000 0.250 85 D C -2.185 173.679 176.300 -0.727 0.000 1.279 85 D CA -2.176 51.473 54.000 -0.585 0.000 0.925 85 D CB 2.176 42.754 40.800 -0.370 0.000 1.261 85 D HN 0.359 nan 8.370 nan 0.000 0.567 86 P HA -0.041 nan 4.420 nan 0.000 0.226 86 P C 0.358 177.576 177.300 -0.137 0.000 1.153 86 P CA 0.518 63.415 63.100 -0.339 0.000 0.777 86 P CB 0.526 32.169 31.700 -0.095 0.000 0.794 87 N N 0.342 118.978 118.700 -0.106 0.000 2.314 87 N HA 0.059 4.799 4.740 0.000 0.000 0.200 87 N C 0.749 176.262 175.510 0.005 0.000 1.135 87 N CA 0.213 53.265 53.050 0.004 0.000 0.835 87 N CB 0.547 39.105 38.487 0.118 0.000 0.989 87 N HN 0.442 nan 8.380 nan 0.000 0.478 88 R N -1.570 118.894 120.500 -0.061 0.000 2.766 88 R HA 0.354 4.694 4.340 0.000 0.000 0.270 88 R C 0.523 176.757 176.300 -0.109 0.000 1.035 88 R CA -0.647 55.426 56.100 -0.045 0.000 0.911 88 R CB 0.239 30.537 30.300 -0.004 0.000 1.243 88 R HN -0.151 nan 8.270 nan 0.000 0.460 89 S N -0.198 115.421 115.700 -0.136 0.000 2.406 89 S HA 0.058 4.528 4.470 0.000 0.000 0.228 89 S C 1.150 175.598 174.600 -0.254 0.000 1.020 89 S CA 0.416 58.418 58.200 -0.331 0.000 0.965 89 S CB -0.156 62.842 63.200 -0.335 0.000 0.798 89 S HN 0.701 nan 8.310 nan 0.000 0.488 90 A N 2.370 125.115 122.820 -0.126 0.000 2.271 90 A HA 0.651 4.971 4.320 0.000 0.000 0.288 90 A C 0.324 177.869 177.584 -0.065 0.000 1.094 90 A CA -0.773 51.218 52.037 -0.076 0.000 0.828 90 A CB 0.462 19.440 19.000 -0.038 0.000 1.091 90 A HN 0.240 nan 8.150 nan 0.000 0.493 91 R N -0.013 120.470 120.500 -0.029 0.000 2.500 91 R HA 0.507 4.847 4.340 0.000 0.000 0.277 91 R C -0.176 176.093 176.300 -0.052 0.000 1.026 91 R CA -0.413 55.675 56.100 -0.021 0.000 1.058 91 R CB 0.362 30.685 30.300 0.039 0.000 1.078 91 R HN 0.770 nan 8.270 nan 0.000 0.509 92 I N -1.911 118.604 120.570 -0.092 0.000 2.562 92 I HA 0.705 4.875 4.170 0.000 0.000 0.301 92 I C -0.372 175.732 176.117 -0.023 0.000 1.003 92 I CA -1.193 60.043 61.300 -0.107 0.000 1.127 92 I CB 2.274 40.095 38.000 -0.298 0.000 1.304 92 I HN 0.449 nan 8.210 nan 0.000 0.446 93 A N 6.655 129.495 122.820 0.034 0.000 2.288 93 A HA 0.573 4.893 4.320 0.000 0.000 0.320 93 A C -0.609 177.055 177.584 0.134 0.000 1.217 93 A CA -0.615 51.456 52.037 0.057 0.000 0.840 93 A CB 0.989 19.993 19.000 0.007 0.000 1.179 93 A HN 0.873 nan 8.150 nan 0.000 0.504 94 L N 3.949 125.236 121.223 0.106 0.000 2.319 94 L HA 0.541 4.881 4.340 0.000 0.000 0.280 94 L C -1.298 175.396 176.870 -0.294 0.000 1.099 94 L CA -0.774 53.983 54.840 -0.139 0.000 0.828 94 L CB 0.630 42.576 42.059 -0.189 0.000 1.150 94 L HN 0.680 nan 8.230 nan 0.000 0.442 95 L N 2.849 123.859 121.223 -0.354 0.000 2.356 95 L HA 0.487 4.827 4.340 0.000 0.000 0.277 95 L C -0.501 176.131 176.870 -0.398 0.000 0.996 95 L CA -0.662 53.938 54.840 -0.400 0.000 0.822 95 L CB 1.319 43.150 42.059 -0.380 0.000 1.256 95 L HN 0.349 nan 8.230 nan 0.000 0.413 96 H N 2.660 121.614 119.070 -0.194 0.000 2.782 96 H HA 0.306 4.862 4.556 0.000 0.000 0.285 96 H C -0.661 174.577 175.328 -0.150 0.000 1.093 96 H CA -0.273 55.700 56.048 -0.125 0.000 1.410 96 H CB 0.314 30.029 29.762 -0.078 0.000 1.439 96 H HN 0.575 nan 8.280 nan 0.000 0.469 97 Y N 1.013 121.341 120.300 0.047 0.000 2.296 97 Y HA -0.095 4.455 4.550 0.000 0.000 0.343 97 Y C 2.029 177.937 175.900 0.013 0.000 1.292 97 Y CA -0.145 57.960 58.100 0.008 0.000 1.490 97 Y CB 0.764 39.211 38.460 -0.022 0.000 1.359 97 Y HN 0.419 nan 8.280 nan 0.000 0.599 98 V N -2.297 117.728 119.914 0.185 0.000 2.719 98 V HA -0.149 3.971 4.120 0.000 0.000 0.252 98 V C 1.440 177.578 176.094 0.073 0.000 1.065 98 V CA 1.709 64.066 62.300 0.094 0.000 1.086 98 V CB -0.327 31.538 31.823 0.070 0.000 0.700 98 V HN 0.765 nan 8.190 nan 0.000 0.467 99 D N 1.392 121.844 120.400 0.087 0.000 2.239 99 D HA -0.052 4.588 4.640 0.000 0.000 0.202 99 D C 1.976 178.287 176.300 0.019 0.000 0.993 99 D CA 2.350 56.365 54.000 0.026 0.000 0.874 99 D CB -0.125 40.659 40.800 -0.027 0.000 0.922 99 D HN 0.781 nan 8.370 nan 0.000 0.464 100 G N 0.514 109.344 108.800 0.049 0.000 2.313 100 G HA2 -0.279 3.681 3.960 0.000 0.000 0.215 100 G HA3 -0.279 3.681 3.960 0.000 0.000 0.215 100 G C 0.323 175.250 174.900 0.045 0.000 1.023 100 G CA 0.238 45.351 45.100 0.021 0.000 0.626 100 G HN 0.445 nan 8.290 nan 0.000 0.503 101 E N 1.791 122.020 120.200 0.048 0.000 2.414 101 E HA 0.405 4.755 4.350 0.000 0.000 0.263 101 E C 0.112 176.813 176.600 0.168 0.000 1.000 101 E CA 0.226 56.651 56.400 0.042 0.000 0.914 101 E CB 0.242 29.902 29.700 -0.066 0.000 0.948 101 E HN 0.436 nan 8.360 nan 0.000 0.444 102 K N 4.299 124.754 120.400 0.092 0.000 2.164 102 K HA 0.535 4.855 4.320 0.000 0.000 0.258 102 K C -0.314 176.262 176.600 -0.041 0.000 0.951 102 K CA -0.791 55.535 56.287 0.064 0.000 0.844 102 K CB 1.751 34.272 32.500 0.035 0.000 1.099 102 K HN 0.450 nan 8.250 nan 0.000 0.435 103 R N 1.341 121.781 120.500 -0.100 0.000 2.781 103 R HA 0.345 4.685 4.340 0.000 0.000 0.269 103 R C -1.296 174.821 176.300 -0.304 0.000 1.025 103 R CA -1.053 54.951 56.100 -0.159 0.000 0.914 103 R CB 0.821 31.140 30.300 0.031 0.000 1.236 103 R HN 0.431 nan 8.270 nan 0.000 0.465 104 Y N 0.626 120.849 120.300 -0.127 0.000 2.331 104 Y HA 0.403 4.953 4.550 0.000 0.000 0.338 104 Y C 0.221 176.000 175.900 -0.201 0.000 0.992 104 Y CA -0.859 57.138 58.100 -0.171 0.000 1.121 104 Y CB 1.201 39.536 38.460 -0.208 0.000 1.184 104 Y HN 0.417 nan 8.280 nan 0.000 0.469 105 I N 4.318 124.904 120.570 0.027 0.000 2.793 105 I HA 0.482 4.652 4.170 0.000 0.000 0.313 105 I C -0.658 175.436 176.117 -0.037 0.000 0.998 105 I CA -1.372 59.903 61.300 -0.040 0.000 1.140 105 I CB 0.953 38.950 38.000 -0.005 0.000 1.327 105 I HN 0.390 nan 8.210 nan 0.000 0.491 106 I N 4.152 124.710 120.570 -0.020 0.000 2.556 106 I HA 0.429 4.599 4.170 0.000 0.000 0.284 106 I C 0.487 176.631 176.117 0.046 0.000 1.114 106 I CA -0.385 60.933 61.300 0.030 0.000 1.418 106 I CB -0.593 37.499 38.000 0.153 0.000 1.394 106 I HN 0.568 nan 8.210 nan 0.000 0.552 107 A N 8.243 131.065 122.820 0.003 0.000 2.410 107 A HA 0.493 4.813 4.320 0.000 0.000 0.292 107 A C -2.012 175.557 177.584 -0.026 0.000 1.232 107 A CA -1.158 50.881 52.037 0.003 0.000 0.893 107 A CB -1.023 17.977 19.000 -0.000 0.000 1.131 107 A HN 0.685 nan 8.150 nan 0.000 0.530 108 P HA 0.071 nan 4.420 nan 0.000 0.273 108 P C -0.592 176.692 177.300 -0.027 0.000 1.250 108 P CA -0.312 62.751 63.100 -0.061 0.000 0.793 108 P CB 0.620 32.393 31.700 0.122 0.000 1.011 109 D N -0.088 120.292 120.400 -0.033 0.000 2.325 109 D HA 0.310 4.950 4.640 0.000 0.000 0.251 109 D C 1.026 177.339 176.300 0.020 0.000 1.196 109 D CA 0.725 54.722 54.000 -0.004 0.000 0.866 109 D CB -0.677 40.120 40.800 -0.004 0.000 1.101 109 D HN 0.658 nan 8.370 nan 0.000 0.476 110 G N 3.922 112.734 108.800 0.020 0.000 2.255 110 G HA2 -0.165 3.795 3.960 0.000 0.000 0.239 110 G HA3 -0.165 3.795 3.960 0.000 0.000 0.239 110 G C -0.170 174.745 174.900 0.026 0.000 1.083 110 G CA -0.295 44.820 45.100 0.024 0.000 0.826 110 G HN 0.506 nan 8.290 nan 0.000 0.493 111 L N 1.341 122.578 121.223 0.023 0.000 2.426 111 L HA 0.412 4.753 4.340 0.000 0.000 0.255 111 L C 0.366 177.244 176.870 0.014 0.000 1.080 111 L CA -0.385 54.468 54.840 0.022 0.000 0.960 111 L CB 0.323 42.396 42.059 0.024 0.000 1.326 111 L HN 0.396 nan 8.230 nan 0.000 0.441 112 Q N 1.169 120.977 119.800 0.013 0.000 2.352 112 Q HA 0.227 4.567 4.340 0.000 0.000 0.260 112 Q C 0.065 176.067 176.000 0.003 0.000 0.976 112 Q CA -0.210 55.599 55.803 0.010 0.000 0.881 112 Q CB 1.103 29.847 28.738 0.011 0.000 1.235 112 Q HN 0.294 nan 8.270 nan 0.000 0.419 113 V N 2.097 122.012 119.914 0.002 0.000 2.763 113 V HA 0.290 4.410 4.120 0.000 0.000 0.306 113 V C 1.323 177.414 176.094 -0.005 0.000 1.059 113 V CA 1.727 64.023 62.300 -0.006 0.000 1.138 113 V CB 0.410 32.232 31.823 -0.002 0.000 0.940 113 V HN 1.011 nan 8.190 nan 0.000 0.489 114 G N 3.182 111.974 108.800 -0.013 0.000 2.140 114 G HA2 -0.167 3.793 3.960 0.000 0.000 0.211 114 G HA3 -0.167 3.793 3.960 0.000 0.000 0.211 114 G C -0.011 174.883 174.900 -0.009 0.000 1.013 114 G CA 0.099 45.195 45.100 -0.007 0.000 0.705 114 G HN 0.640 nan 8.290 nan 0.000 0.508 115 Q N -1.360 118.429 119.800 -0.018 0.000 2.177 115 Q HA 0.627 4.967 4.340 0.000 0.000 0.183 115 Q C 0.515 176.499 176.000 -0.026 0.000 1.040 115 Q CA -0.342 55.451 55.803 -0.016 0.000 1.089 115 Q CB 0.565 29.295 28.738 -0.014 0.000 1.130 115 Q HN 0.208 nan 8.270 nan 0.000 0.575 116 Q N 0.671 120.459 119.800 -0.021 0.000 2.366 116 Q HA 0.223 4.563 4.340 0.000 0.000 0.356 116 Q C -1.245 174.740 176.000 -0.025 0.000 0.866 116 Q CA -0.183 55.605 55.803 -0.026 0.000 1.109 116 Q CB 0.977 29.711 28.738 -0.007 0.000 1.361 116 Q HN 0.448 nan 8.270 nan 0.000 0.404 117 V N 0.007 119.896 119.914 -0.043 0.000 3.061 117 V HA 0.320 4.440 4.120 0.000 0.000 0.306 117 V C -0.320 175.760 176.094 -0.024 0.000 1.118 117 V CA 0.696 62.978 62.300 -0.030 0.000 1.231 117 V CB 1.184 32.980 31.823 -0.045 0.000 0.956 117 V HN 0.354 nan 8.190 nan 0.000 0.499 118 V N 4.723 124.649 119.914 0.020 0.000 3.130 118 V HA 0.997 5.117 4.120 0.000 0.000 0.308 118 V C -0.613 175.528 176.094 0.078 0.000 1.413 118 V CA -0.096 62.239 62.300 0.058 0.000 1.053 118 V CB 2.303 34.163 31.823 0.060 0.000 1.075 118 V HN 1.720 nan 8.190 nan 0.000 0.465 119 A N 0.338 123.216 122.820 0.097 0.000 2.547 119 A HA 0.990 5.310 4.320 0.000 0.000 0.297 119 A C -0.335 177.321 177.584 0.119 0.000 1.056 119 A CA 0.181 52.283 52.037 0.110 0.000 0.688 119 A CB 1.554 20.598 19.000 0.075 0.000 1.282 119 A HN 2.488 nan 8.150 nan 0.000 0.400 120 G N 1.019 109.936 108.800 0.195 0.000 2.345 120 G HA2 0.416 4.376 3.960 0.000 0.000 0.310 120 G HA3 0.416 4.376 3.960 0.000 0.000 0.310 120 G C -2.971 171.942 174.900 0.022 0.000 1.476 120 G CA -0.024 45.173 45.100 0.163 0.000 0.978 120 G HN 0.385 nan 8.290 nan 0.000 0.656 121 P HA 0.039 nan 4.420 nan 0.000 0.223 121 P C 1.256 178.407 177.300 -0.248 0.000 1.151 121 P CA 1.685 64.450 63.100 -0.559 0.000 0.787 121 P CB 0.038 31.235 31.700 -0.839 0.000 0.788 122 D N 0.060 120.408 120.400 -0.087 0.000 2.178 122 D HA -0.044 4.596 4.640 0.000 0.000 0.202 122 D C 0.858 177.175 176.300 0.028 0.000 0.974 122 D CA 0.310 54.310 54.000 -0.001 0.000 0.841 122 D CB -1.334 39.474 40.800 0.013 0.000 0.953 122 D HN 0.078 nan 8.370 nan 0.000 0.478 123 A N 1.665 124.501 122.820 0.027 0.000 2.561 123 A HA 0.259 4.579 4.320 0.000 0.000 0.234 123 A C -1.904 175.714 177.584 0.056 0.000 1.055 123 A CA -0.758 51.308 52.037 0.048 0.000 0.756 123 A CB -0.336 18.701 19.000 0.063 0.000 0.986 123 A HN 0.185 nan 8.150 nan 0.000 0.505 124 P HA 0.209 nan 4.420 nan 0.000 0.276 124 P C -0.750 176.583 177.300 0.055 0.000 1.235 124 P CA -0.295 62.837 63.100 0.052 0.000 0.772 124 P CB 0.558 32.284 31.700 0.043 0.000 0.871 125 I N 3.745 124.351 120.570 0.059 0.000 2.471 125 I HA 0.116 4.286 4.170 0.000 0.000 0.294 125 I C 0.883 177.031 176.117 0.052 0.000 1.123 125 I CA 0.817 62.152 61.300 0.059 0.000 1.336 125 I CB -1.077 36.960 38.000 0.061 0.000 1.430 125 I HN 0.413 nan 8.210 nan 0.000 0.533 126 Q N 5.066 124.898 119.800 0.053 0.000 2.443 126 Q HA 0.282 4.622 4.340 0.000 0.000 0.258 126 Q C -1.076 174.957 176.000 0.055 0.000 0.967 126 Q CA -0.727 55.106 55.803 0.049 0.000 0.951 126 Q CB 2.121 30.884 28.738 0.041 0.000 1.459 126 Q HN 0.330 nan 8.270 nan 0.000 0.415 127 V N 3.887 123.838 119.914 0.061 0.000 2.832 127 V HA 0.179 4.299 4.120 0.000 0.000 0.299 127 V C 1.124 177.262 176.094 0.074 0.000 1.201 127 V CA 2.820 65.167 62.300 0.079 0.000 1.325 127 V CB 0.145 32.014 31.823 0.078 0.000 0.871 127 V HN 1.224 nan 8.190 nan 0.000 0.509 128 G N 4.278 113.136 108.800 0.097 0.000 2.358 128 G HA2 -0.256 3.704 3.960 0.000 0.000 0.224 128 G HA3 -0.256 3.704 3.960 0.000 0.000 0.224 128 G C 0.282 175.216 174.900 0.056 0.000 1.073 128 G CA 0.244 45.391 45.100 0.078 0.000 0.635 128 G HN 1.002 nan 8.290 nan 0.000 0.509 129 N N 1.581 120.313 118.700 0.054 0.000 2.371 129 N HA 0.586 5.326 4.740 0.000 0.000 0.243 129 N C 0.160 175.709 175.510 0.065 0.000 1.287 129 N CA 0.969 54.054 53.050 0.058 0.000 0.911 129 N CB 1.209 39.732 38.487 0.061 0.000 1.142 129 N HN 1.264 nan 8.380 nan 0.000 0.451 130 A N 0.771 123.652 122.820 0.102 0.000 2.459 130 A HA 0.726 5.046 4.320 0.000 0.000 0.296 130 A C -0.802 176.963 177.584 0.301 0.000 1.039 130 A CA -0.686 51.445 52.037 0.157 0.000 0.698 130 A CB 0.783 19.866 19.000 0.138 0.000 1.261 130 A HN 0.633 nan 8.150 nan 0.000 0.405 131 L N -1.188 120.223 121.223 0.313 0.000 2.892 131 L HA 0.754 5.094 4.340 0.000 0.000 0.269 131 L C -3.132 173.589 176.870 -0.247 0.000 1.058 131 L CA -2.561 52.378 54.840 0.166 0.000 0.923 131 L CB 1.432 43.513 42.059 0.036 0.000 1.518 131 L HN 0.277 nan 8.230 nan 0.000 0.402 132 P HA 0.206 nan 4.420 nan 0.000 0.265 132 P C 0.777 178.047 177.300 -0.051 0.000 1.193 132 P CA 0.011 62.816 63.100 -0.493 0.000 0.765 132 P CB 0.673 32.095 31.700 -0.464 0.000 0.823 133 L N 2.818 124.027 121.223 -0.024 0.000 2.079 133 L HA -0.236 4.104 4.340 0.000 0.000 0.210 133 L C 2.365 179.276 176.870 0.069 0.000 1.081 133 L CA 1.705 56.567 54.840 0.036 0.000 0.752 133 L CB -0.587 41.486 42.059 0.024 0.000 0.896 133 L HN 0.413 nan 8.230 nan 0.000 0.433 134 R N -0.776 119.784 120.500 0.099 0.000 2.170 134 R HA -0.190 4.150 4.340 0.000 0.000 0.242 134 R C 1.932 178.159 176.300 -0.122 0.000 1.145 134 R CA 1.471 57.554 56.100 -0.028 0.000 0.984 134 R CB -0.412 29.841 30.300 -0.077 0.000 0.869 134 R HN 0.282 nan 8.270 nan 0.000 0.455 135 F N 0.193 120.100 119.950 -0.070 0.000 2.582 135 F HA 0.183 4.710 4.527 0.000 0.000 0.290 135 F C 0.775 176.560 175.800 -0.026 0.000 1.115 135 F CA -0.522 57.450 58.000 -0.047 0.000 1.445 135 F CB 0.001 38.969 39.000 -0.053 0.000 1.126 135 F HN -0.210 nan 8.300 nan 0.000 0.574 136 I N 2.534 123.192 120.570 0.146 0.000 2.533 136 I HA 0.096 4.266 4.170 0.000 0.000 0.284 136 I C -2.149 173.995 176.117 0.045 0.000 1.109 136 I CA -2.125 59.225 61.300 0.084 0.000 1.412 136 I CB -0.361 37.679 38.000 0.068 0.000 1.396 136 I HN -0.202 nan 8.210 nan 0.000 0.543 137 P HA -0.016 nan 4.420 nan 0.000 0.264 137 P C -0.260 177.051 177.300 0.018 0.000 1.193 137 P CA -0.177 62.934 63.100 0.018 0.000 0.763 137 P CB 0.413 32.127 31.700 0.024 0.000 0.810 138 V N 3.813 123.731 119.914 0.007 0.000 2.788 138 V HA 0.251 4.371 4.120 0.000 0.000 0.307 138 V C 1.413 177.517 176.094 0.016 0.000 1.069 138 V CA 1.778 64.085 62.300 0.010 0.000 1.173 138 V CB -0.386 31.438 31.823 0.002 0.000 0.925 138 V HN 0.985 nan 8.190 nan 0.000 0.492 139 G N 3.475 112.288 108.800 0.022 0.000 2.195 139 G HA2 -0.226 3.734 3.960 0.000 0.000 0.246 139 G HA3 -0.226 3.734 3.960 0.000 0.000 0.246 139 G C 0.319 175.238 174.900 0.031 0.000 0.984 139 G CA 0.231 45.345 45.100 0.024 0.000 0.633 139 G HN 1.187 nan 8.290 nan 0.000 0.525 140 T N 1.405 115.980 114.554 0.035 0.000 2.907 140 T HA 0.506 4.856 4.350 0.000 0.000 0.298 140 T C 0.847 175.578 174.700 0.052 0.000 1.017 140 T CA 0.308 62.434 62.100 0.044 0.000 1.118 140 T CB 1.953 70.849 68.868 0.047 0.000 0.948 140 T HN 1.377 nan 8.240 nan 0.000 0.531 141 V N 1.755 121.705 119.914 0.060 0.000 2.743 141 V HA 0.922 5.042 4.120 0.000 0.000 0.301 141 V C -0.014 176.136 176.094 0.094 0.000 1.057 141 V CA -0.573 61.772 62.300 0.075 0.000 1.006 141 V CB 1.316 33.185 31.823 0.077 0.000 1.024 141 V HN 0.719 nan 8.190 nan 0.000 0.473 142 V N 3.948 123.930 119.914 0.114 0.000 3.278 142 V HA 0.674 4.794 4.120 0.000 0.000 0.288 142 V C -1.130 175.062 176.094 0.163 0.000 1.514 142 V CA 0.102 62.469 62.300 0.113 0.000 1.051 142 V CB 2.216 34.069 31.823 0.050 0.000 1.163 142 V HN 1.564 nan 8.190 nan 0.000 0.458 143 H N 2.051 121.174 119.070 0.087 0.000 3.766 143 H HA 0.728 5.284 4.556 0.000 0.000 0.346 143 H C 0.594 175.991 175.328 0.115 0.000 1.689 143 H CA -0.238 55.865 56.048 0.091 0.000 1.205 143 H CB 1.225 31.039 29.762 0.087 0.000 1.575 143 H HN 2.176 nan 8.280 nan 0.000 0.704 144 A N 0.337 123.321 122.820 0.274 0.000 2.624 144 A HA -0.143 4.177 4.320 0.000 0.000 0.302 144 A C 0.148 177.812 177.584 0.133 0.000 1.504 144 A CA 0.926 53.098 52.037 0.225 0.000 0.804 144 A CB -2.624 16.536 19.000 0.267 0.000 1.020 144 A HN 0.449 nan 8.150 nan 0.000 0.444 145 V N 0.625 120.604 119.914 0.108 0.000 2.614 145 V HA 0.169 4.289 4.120 0.000 0.000 0.291 145 V C 1.166 177.322 176.094 0.104 0.000 1.049 145 V CA -0.226 62.135 62.300 0.102 0.000 1.038 145 V CB 1.057 32.932 31.823 0.087 0.000 0.980 145 V HN 0.679 nan 8.190 nan 0.000 0.481 146 E N 1.743 122.024 120.200 0.135 0.000 2.766 146 E HA 0.166 4.516 4.350 0.000 0.000 0.261 146 E C 0.268 176.919 176.600 0.085 0.000 1.427 146 E CA -0.272 56.204 56.400 0.126 0.000 1.085 146 E CB 0.458 30.256 29.700 0.163 0.000 1.074 146 E HN 0.474 nan 8.360 nan 0.000 0.651 147 L N -0.788 120.476 121.223 0.067 0.000 2.718 147 L HA 0.196 4.536 4.340 0.000 0.000 0.247 147 L C -0.617 176.279 176.870 0.043 0.000 1.028 147 L CA 0.754 55.626 54.840 0.054 0.000 1.031 147 L CB 0.764 42.840 42.059 0.029 0.000 1.910 147 L HN 0.357 nan 8.230 nan 0.000 0.526 148 E N 2.164 122.374 120.200 0.016 0.000 2.210 148 E HA 0.360 4.710 4.350 0.000 0.000 0.266 148 E C -2.461 174.107 176.600 -0.054 0.000 0.883 148 E CA -2.356 54.029 56.400 -0.026 0.000 0.761 148 E CB 1.439 31.115 29.700 -0.040 0.000 1.156 148 E HN -0.015 nan 8.360 nan 0.000 0.412 149 P HA -0.146 nan 4.420 nan 0.000 0.258 149 P C -0.412 176.775 177.300 -0.189 0.000 1.172 149 P CA 0.445 63.422 63.100 -0.206 0.000 0.762 149 P CB 0.352 31.852 31.700 -0.334 0.000 0.764 150 K N 1.291 121.542 120.400 -0.248 0.000 3.467 150 K HA -0.150 4.170 4.320 0.000 0.000 0.309 150 K C 0.525 177.281 176.600 0.260 0.000 1.350 150 K CA 0.941 57.147 56.287 -0.135 0.000 0.934 150 K CB -2.109 30.295 32.500 -0.160 0.000 1.312 150 K HN 0.586 nan 8.250 nan 0.000 0.461 151 K N 0.829 121.337 120.400 0.179 0.000 2.358 151 K HA 0.199 4.519 4.320 0.000 0.000 0.197 151 K C 0.741 177.445 176.600 0.173 0.000 1.025 151 K CA 0.577 56.954 56.287 0.150 0.000 1.104 151 K CB 0.847 33.385 32.500 0.063 0.000 0.855 151 K HN 0.464 nan 8.250 nan 0.000 0.531 152 G N 1.097 110.065 108.800 0.280 0.000 2.629 152 G HA2 -0.061 3.899 3.960 0.000 0.000 0.686 152 G HA3 -0.061 3.899 3.960 0.000 0.000 0.686 152 G C -0.916 174.085 174.900 0.168 0.000 1.232 152 G CA -0.649 44.583 45.100 0.219 0.000 0.803 152 G HN 0.198 nan 8.290 nan 0.000 0.638 153 A N 0.466 123.376 122.820 0.150 0.000 2.362 153 A HA 0.739 5.059 4.320 0.000 0.000 0.276 153 A C 1.082 178.582 177.584 -0.140 0.000 1.153 153 A CA 0.722 52.806 52.037 0.079 0.000 0.813 153 A CB 0.404 19.533 19.000 0.215 0.000 1.081 153 A HN 0.968 nan 8.150 nan 0.000 0.507 154 K N 1.937 122.292 120.400 -0.074 0.000 2.567 154 K HA 0.182 4.502 4.320 0.000 0.000 0.218 154 K C -0.826 175.739 176.600 -0.059 0.000 1.440 154 K CA -0.350 55.869 56.287 -0.114 0.000 0.995 154 K CB 0.183 32.644 32.500 -0.065 0.000 1.186 154 K HN 0.460 nan 8.250 nan 0.000 0.593 155 L N 1.881 123.103 121.223 -0.002 0.000 2.292 155 L HA 0.416 4.756 4.340 0.000 0.000 0.284 155 L C -0.076 176.828 176.870 0.057 0.000 1.065 155 L CA 0.030 54.887 54.840 0.028 0.000 0.806 155 L CB 0.915 43.004 42.059 0.050 0.000 1.175 155 L HN 0.360 nan 8.230 nan 0.000 0.431 156 A N 4.352 127.205 122.820 0.056 0.000 1.815 156 A HA -0.190 4.130 4.320 0.000 0.000 0.239 156 A C 0.894 178.546 177.584 0.114 0.000 1.327 156 A CA 1.096 53.185 52.037 0.086 0.000 0.710 156 A CB -1.039 18.032 19.000 0.119 0.000 1.192 156 A HN 0.841 nan 8.150 nan 0.000 0.255 157 R N 0.367 120.911 120.500 0.073 0.000 2.544 157 R HA 0.438 4.779 4.340 0.000 0.000 0.303 157 R C 0.827 177.164 176.300 0.062 0.000 0.939 157 R CA 0.336 56.496 56.100 0.100 0.000 1.102 157 R CB 0.527 30.860 30.300 0.054 0.000 1.440 157 R HN 1.285 nan 8.270 nan 0.000 0.532 158 A N 1.781 124.624 122.820 0.038 0.000 2.313 158 A HA 0.637 4.957 4.320 0.000 0.000 0.261 158 A C 0.367 177.954 177.584 0.005 0.000 1.090 158 A CA -0.225 51.825 52.037 0.021 0.000 0.807 158 A CB 0.223 19.245 19.000 0.036 0.000 1.055 158 A HN 0.307 nan 8.150 nan 0.000 0.492 159 A N -0.091 122.717 122.820 -0.020 0.000 2.566 159 A HA 0.445 4.765 4.320 0.000 0.000 0.245 159 A C 1.631 179.232 177.584 0.029 0.000 1.056 159 A CA 0.889 52.914 52.037 -0.019 0.000 0.757 159 A CB -1.197 17.764 19.000 -0.065 0.000 0.979 159 A HN 2.747 nan 8.150 nan 0.000 0.508 160 G N 2.372 111.175 108.800 0.005 0.000 2.168 160 G HA2 -0.245 3.715 3.960 0.000 0.000 0.263 160 G HA3 -0.245 3.715 3.960 0.000 0.000 0.263 160 G C 0.638 175.550 174.900 0.019 0.000 0.977 160 G CA 1.392 46.502 45.100 0.016 0.000 0.659 160 G HN 2.052 nan 8.290 nan 0.000 0.533 161 T N -2.209 112.356 114.554 0.018 0.000 2.701 161 T HA 0.599 4.949 4.350 0.000 0.000 0.303 161 T C 0.269 175.001 174.700 0.053 0.000 1.030 161 T CA 0.640 62.764 62.100 0.040 0.000 1.010 161 T CB 1.937 70.835 68.868 0.050 0.000 1.007 161 T HN 1.846 nan 8.240 nan 0.000 0.532 162 S N -0.603 115.142 115.700 0.075 0.000 2.605 162 S HA 0.506 4.976 4.470 0.000 0.000 0.324 162 S C -1.008 173.644 174.600 0.087 0.000 0.978 162 S CA -0.423 57.836 58.200 0.098 0.000 0.864 162 S CB 0.030 63.279 63.200 0.082 0.000 1.095 162 S HN 1.374 nan 8.310 nan 0.000 0.460 163 A N 3.776 126.655 122.820 0.098 0.000 2.303 163 A HA 0.804 5.124 4.320 0.000 0.000 0.317 163 A C -0.193 177.435 177.584 0.073 0.000 1.149 163 A CA -0.540 51.544 52.037 0.078 0.000 0.822 163 A CB 1.313 20.360 19.000 0.078 0.000 1.131 163 A HN 0.820 nan 8.150 nan 0.000 0.493 164 Q N 1.657 121.493 119.800 0.060 0.000 2.337 164 Q HA 0.536 4.876 4.340 0.000 0.000 0.266 164 Q C -1.128 174.901 176.000 0.047 0.000 1.023 164 Q CA -0.610 55.224 55.803 0.053 0.000 0.829 164 Q CB 1.214 29.980 28.738 0.045 0.000 1.306 164 Q HN 0.739 nan 8.270 nan 0.000 0.449 165 I N 3.585 124.182 120.570 0.045 0.000 2.471 165 I HA -0.055 4.115 4.170 0.000 0.000 0.286 165 I C 0.662 176.797 176.117 0.030 0.000 1.079 165 I CA 0.255 61.578 61.300 0.039 0.000 1.398 165 I CB 1.243 39.264 38.000 0.035 0.000 1.403 165 I HN 0.769 nan 8.210 nan 0.000 0.530 166 Q N 3.944 123.761 119.800 0.028 0.000 2.394 166 Q HA 0.305 4.645 4.340 0.000 0.000 0.218 166 Q C 0.290 176.298 176.000 0.014 0.000 0.907 166 Q CA 0.503 56.319 55.803 0.021 0.000 0.919 166 Q CB 0.961 29.711 28.738 0.021 0.000 1.051 166 Q HN 0.911 nan 8.270 nan 0.000 0.538 167 G N -0.670 108.139 108.800 0.014 0.000 2.340 167 G HA2 0.373 4.333 3.960 0.000 0.000 0.300 167 G HA3 0.373 4.333 3.960 0.000 0.000 0.300 167 G C -1.658 173.246 174.900 0.007 0.000 1.488 167 G CA -1.113 43.991 45.100 0.006 0.000 0.878 167 G HN -0.012 nan 8.290 nan 0.000 0.618 168 R N 0.226 120.723 120.500 -0.005 0.000 2.607 168 R HA 0.869 5.209 4.340 0.000 0.000 0.261 168 R C -0.087 176.209 176.300 -0.005 0.000 1.051 168 R CA -0.704 55.391 56.100 -0.007 0.000 1.110 168 R CB 1.090 31.370 30.300 -0.033 0.000 1.158 168 R HN 0.630 nan 8.270 nan 0.000 0.543 169 E N 0.413 120.614 120.200 0.002 0.000 3.575 169 E HA 0.252 4.602 4.350 0.000 0.000 0.390 169 E C -0.592 176.020 176.600 0.021 0.000 1.009 169 E CA 0.554 56.954 56.400 -0.001 0.000 0.750 169 E CB 0.147 29.842 29.700 -0.008 0.000 1.339 169 E HN 0.724 nan 8.360 nan 0.000 0.475 170 G N 4.649 113.452 108.800 0.005 0.000 2.642 170 G HA2 -0.267 3.693 3.960 0.000 0.000 0.231 170 G HA3 -0.267 3.693 3.960 0.000 0.000 0.231 170 G C 0.245 175.130 174.900 -0.025 0.000 1.338 170 G CA 0.083 45.195 45.100 0.020 0.000 0.883 170 G HN 0.546 nan 8.290 nan 0.000 0.570 171 D N -0.038 120.326 120.400 -0.060 0.000 2.378 171 D HA 0.157 4.797 4.640 0.000 0.000 0.227 171 D C 0.609 176.587 176.300 -0.537 0.000 1.012 171 D CA 0.996 54.813 54.000 -0.304 0.000 0.905 171 D CB -0.078 40.489 40.800 -0.388 0.000 0.895 171 D HN 0.331 nan 8.370 nan 0.000 0.532 172 Y N -0.661 119.512 120.300 -0.212 0.000 2.419 172 Y HA 0.416 4.966 4.550 0.000 0.000 0.328 172 Y C 0.319 176.170 175.900 -0.082 0.000 1.162 172 Y CA -0.859 57.155 58.100 -0.143 0.000 1.174 172 Y CB 1.696 40.129 38.460 -0.046 0.000 1.228 172 Y HN -0.358 nan 8.280 nan 0.000 0.473 173 V N 3.659 123.643 119.914 0.118 0.000 2.815 173 V HA 0.534 4.654 4.120 0.000 0.000 0.314 173 V C -1.161 174.995 176.094 0.103 0.000 1.064 173 V CA -0.908 61.435 62.300 0.072 0.000 0.952 173 V CB 1.880 33.724 31.823 0.035 0.000 1.020 173 V HN 0.538 nan 8.190 nan 0.000 0.439 174 I N 5.959 126.568 120.570 0.065 0.000 2.328 174 I HA 0.426 4.596 4.170 0.000 0.000 0.287 174 I C -0.013 176.136 176.117 0.054 0.000 1.012 174 I CA 0.228 61.564 61.300 0.060 0.000 1.195 174 I CB 1.183 39.205 38.000 0.036 0.000 1.350 174 I HN 0.386 nan 8.210 nan 0.000 0.464 175 L N 5.466 126.727 121.223 0.064 0.000 2.375 175 L HA 0.612 4.952 4.340 0.000 0.000 0.268 175 L C 0.413 177.312 176.870 0.050 0.000 1.058 175 L CA -0.995 53.880 54.840 0.057 0.000 0.803 175 L CB 0.866 42.965 42.059 0.067 0.000 1.212 175 L HN 0.530 nan 8.230 nan 0.000 0.451 176 R N 2.218 122.745 120.500 0.046 0.000 2.247 176 R HA 0.485 4.825 4.340 0.000 0.000 0.329 176 R C -0.613 175.714 176.300 0.045 0.000 1.014 176 R CA -0.523 55.601 56.100 0.041 0.000 0.907 176 R CB 0.384 30.705 30.300 0.035 0.000 1.146 176 R HN 0.577 nan 8.270 nan 0.000 0.499 177 L N 5.411 126.662 121.223 0.046 0.000 2.472 177 L HA 0.106 4.446 4.340 0.000 0.000 0.273 177 L C -1.298 175.598 176.870 0.044 0.000 1.254 177 L CA -1.578 53.290 54.840 0.047 0.000 0.823 177 L CB 0.226 42.310 42.059 0.043 0.000 1.096 177 L HN 0.500 nan 8.230 nan 0.000 0.521 178 P HA -0.083 nan 4.420 nan 0.000 0.220 178 P C 1.160 178.482 177.300 0.036 0.000 1.148 178 P CA 0.943 64.069 63.100 0.043 0.000 0.803 178 P CB 0.208 31.936 31.700 0.046 0.000 0.782 179 S N -1.377 114.343 115.700 0.033 0.000 2.603 179 S HA 0.159 4.629 4.470 0.000 0.000 0.229 179 S C 1.779 176.395 174.600 0.026 0.000 0.972 179 S CA 0.906 59.123 58.200 0.029 0.000 0.935 179 S CB -1.085 62.131 63.200 0.026 0.000 0.769 179 S HN 0.350 nan 8.310 nan 0.000 0.536 180 G N 1.857 110.674 108.800 0.028 0.000 2.212 180 G HA2 -0.338 3.622 3.960 0.000 0.000 0.266 180 G HA3 -0.338 3.622 3.960 0.000 0.000 0.266 180 G C -0.010 174.904 174.900 0.024 0.000 0.978 180 G CA 0.428 45.543 45.100 0.025 0.000 0.632 180 G HN 0.601 nan 8.290 nan 0.000 0.537 181 E N 0.626 120.841 120.200 0.025 0.000 2.415 181 E HA 0.334 4.684 4.350 0.000 0.000 0.263 181 E C 0.401 177.018 176.600 0.028 0.000 0.995 181 E CA -0.402 56.013 56.400 0.024 0.000 0.915 181 E CB 0.099 29.814 29.700 0.025 0.000 0.951 181 E HN 0.309 nan 8.360 nan 0.000 0.449 182 L N 5.685 126.922 121.223 0.024 0.000 2.276 182 L HA 0.410 4.750 4.340 0.000 0.000 0.286 182 L C 0.319 177.207 176.870 0.030 0.000 1.061 182 L CA -0.229 54.626 54.840 0.025 0.000 0.807 182 L CB 1.066 43.135 42.059 0.016 0.000 1.177 182 L HN 0.629 nan 8.230 nan 0.000 0.429 183 R N 3.431 123.956 120.500 0.042 0.000 2.668 183 R HA 0.403 4.743 4.340 0.000 0.000 0.272 183 R C -1.282 175.064 176.300 0.076 0.000 1.019 183 R CA -0.845 55.289 56.100 0.058 0.000 0.894 183 R CB 2.243 32.584 30.300 0.068 0.000 1.228 183 R HN 0.535 nan 8.270 nan 0.000 0.460 184 K N 2.142 122.593 120.400 0.085 0.000 2.174 184 K HA 0.440 4.760 4.320 0.000 0.000 0.275 184 K C -0.791 175.964 176.600 0.258 0.000 1.015 184 K CA -0.658 55.705 56.287 0.127 0.000 0.933 184 K CB 1.848 34.336 32.500 -0.020 0.000 1.025 184 K HN 0.206 nan 8.250 nan 0.000 0.463 185 V N 1.746 121.886 119.914 0.375 0.000 2.841 185 V HA 0.093 4.213 4.120 0.000 0.000 0.310 185 V C -0.643 175.693 176.094 0.403 0.000 1.090 185 V CA -1.013 61.518 62.300 0.385 0.000 0.930 185 V CB 1.681 33.620 31.823 0.193 0.000 1.014 185 V HN 0.802 nan 8.190 nan 0.000 0.425 186 H N 2.099 121.226 119.070 0.095 0.000 2.964 186 H HA 0.227 4.783 4.556 0.000 0.000 0.328 186 H C 1.402 176.595 175.328 -0.224 0.000 1.030 186 H CA 1.089 56.860 56.048 -0.462 0.000 1.445 186 H CB 1.459 30.957 29.762 -0.439 0.000 1.449 186 H HN 0.836 nan 8.280 nan 0.000 0.581 187 G N 3.942 112.533 108.800 -0.349 0.000 2.479 187 G HA2 -0.232 3.728 3.960 0.000 0.000 0.220 187 G HA3 -0.232 3.728 3.960 0.000 0.000 0.220 187 G C 1.173 176.083 174.900 0.018 0.000 1.115 187 G CA 0.433 45.462 45.100 -0.118 0.000 0.757 187 G HN 0.678 nan 8.290 nan 0.000 0.560 188 E N -0.453 119.875 120.200 0.213 0.000 2.435 188 E HA 0.022 4.372 4.350 0.000 0.000 0.195 188 E C 0.772 177.296 176.600 -0.126 0.000 1.029 188 E CA -0.170 56.248 56.400 0.029 0.000 0.865 188 E CB -0.077 29.627 29.700 0.006 0.000 0.833 188 E HN 0.266 nan 8.360 nan 0.000 0.510 189 C N 1.671 120.947 119.300 -0.040 0.000 2.642 189 C HA 0.042 4.502 4.460 0.000 0.000 0.420 189 C C 0.830 175.793 174.990 -0.046 0.000 1.349 189 C CA -0.383 58.622 59.018 -0.022 0.000 1.821 189 C CB -1.075 26.693 27.740 0.047 0.000 2.637 189 C HN 0.211 nan 8.230 nan 0.000 0.605 190 Y N 1.019 121.327 120.300 0.014 0.000 2.300 190 Y HA 0.470 5.020 4.550 0.000 0.000 0.328 190 Y C 0.778 176.724 175.900 0.076 0.000 1.270 190 Y CA 0.803 58.941 58.100 0.064 0.000 1.352 190 Y CB 0.683 39.237 38.460 0.157 0.000 1.286 190 Y HN 0.849 nan 8.280 nan 0.000 0.536 191 A N 0.610 123.567 122.820 0.229 0.000 3.708 191 A HA 0.747 5.068 4.320 0.000 0.000 0.178 191 A C -0.500 177.119 177.584 0.058 0.000 1.050 191 A CA 0.173 52.277 52.037 0.110 0.000 1.245 191 A CB 0.961 19.995 19.000 0.057 0.000 1.600 191 A HN 0.604 nan 8.150 nan 0.000 0.697 192 T N -0.447 114.074 114.554 -0.054 0.000 3.891 192 T HA 0.174 4.524 4.350 0.000 0.000 0.238 192 T C -1.044 173.530 174.700 -0.210 0.000 0.599 192 T CA 0.186 62.193 62.100 -0.156 0.000 0.895 192 T CB -0.794 67.889 68.868 -0.309 0.000 1.323 192 T HN 1.913 nan 8.240 nan 0.000 0.484 193 V N 4.902 124.799 119.914 -0.029 0.000 2.584 193 V HA 0.576 4.696 4.120 0.000 0.000 0.303 193 V C 0.917 177.073 176.094 0.104 0.000 1.035 193 V CA 2.484 64.806 62.300 0.036 0.000 1.172 193 V CB 0.011 31.868 31.823 0.057 0.000 0.896 193 V HN 1.817 nan 8.190 nan 0.000 0.486 194 G N 3.993 112.896 108.800 0.172 0.000 2.354 194 G HA2 0.526 4.486 3.960 0.000 0.000 0.582 194 G HA3 0.526 4.486 3.960 0.000 0.000 0.582 194 G C -0.661 174.460 174.900 0.368 0.000 1.316 194 G CA -0.278 44.969 45.100 0.244 0.000 0.995 194 G HN 1.948 nan 8.290 nan 0.000 0.573 195 A N -0.894 122.029 122.820 0.172 0.000 2.311 195 A HA 0.880 5.200 4.320 0.000 0.000 0.334 195 A C 0.443 177.911 177.584 -0.193 0.000 1.139 195 A CA -0.220 51.845 52.037 0.047 0.000 0.830 195 A CB 1.466 20.489 19.000 0.039 0.000 1.234 195 A HN 1.874 nan 8.150 nan 0.000 0.483 196 V N 1.403 121.148 119.914 -0.282 0.000 2.811 196 V HA 0.399 4.519 4.120 0.000 0.000 0.302 196 V C 1.418 177.431 176.094 -0.136 0.000 1.063 196 V CA 0.482 62.588 62.300 -0.323 0.000 1.088 196 V CB 0.875 32.578 31.823 -0.200 0.000 0.982 196 V HN 1.132 nan 8.190 nan 0.000 0.485 197 G N 1.865 110.600 108.800 -0.107 0.000 2.588 197 G HA2 0.221 4.181 3.960 0.000 0.000 0.278 197 G HA3 0.221 4.181 3.960 0.000 0.000 0.278 197 G C 0.473 175.368 174.900 -0.010 0.000 1.307 197 G CA 0.059 45.135 45.100 -0.039 0.000 1.016 197 G HN 1.094 nan 8.290 nan 0.000 0.503 198 N N -1.754 116.957 118.700 0.018 0.000 2.721 198 N HA -0.245 4.495 4.740 0.000 0.000 0.249 198 N C 1.422 176.972 175.510 0.066 0.000 1.072 198 N CA 0.446 53.524 53.050 0.047 0.000 0.710 198 N CB -0.724 37.792 38.487 0.049 0.000 0.993 198 N HN 0.716 nan 8.380 nan 0.000 0.547 199 A N -0.234 122.614 122.820 0.048 0.000 2.131 199 A HA -0.157 4.163 4.320 0.000 0.000 0.220 199 A C 1.699 179.330 177.584 0.078 0.000 1.158 199 A CA 1.484 53.556 52.037 0.058 0.000 0.665 199 A CB -0.086 18.935 19.000 0.035 0.000 0.795 199 A HN 0.576 nan 8.150 nan 0.000 0.460 200 D N -1.578 118.866 120.400 0.074 0.000 2.363 200 D HA -0.075 4.565 4.640 0.000 0.000 0.226 200 D C 1.420 177.773 176.300 0.087 0.000 1.020 200 D CA 0.473 54.508 54.000 0.058 0.000 0.892 200 D CB -0.173 40.645 40.800 0.030 0.000 0.900 200 D HN 0.689 nan 8.370 nan 0.000 0.531 201 H N 2.191 121.275 119.070 0.024 0.000 2.319 201 H HA -0.145 4.411 4.556 0.000 0.000 0.299 201 H C 1.868 177.217 175.328 0.035 0.000 1.092 201 H CA 2.357 58.428 56.048 0.038 0.000 1.302 201 H CB 0.062 29.853 29.762 0.049 0.000 1.373 201 H HN 0.121 nan 8.280 nan 0.000 0.497 202 K N -0.484 119.867 120.400 -0.083 0.000 2.442 202 K HA -0.103 4.217 4.320 0.000 0.000 0.199 202 K C 0.890 177.411 176.600 -0.131 0.000 1.044 202 K CA 1.470 57.660 56.287 -0.162 0.000 0.941 202 K CB 0.056 32.534 32.500 -0.036 0.000 0.759 202 K HN 0.284 nan 8.250 nan 0.000 0.472 203 N N 1.272 119.921 118.700 -0.085 0.000 2.353 203 N HA 0.074 4.814 4.740 0.000 0.000 0.185 203 N C 0.481 175.963 175.510 -0.046 0.000 1.098 203 N CA -0.043 52.977 53.050 -0.050 0.000 0.872 203 N CB -0.217 38.257 38.487 -0.021 0.000 0.970 203 N HN 0.302 nan 8.380 nan 0.000 0.467 204 I N -0.815 119.711 120.570 -0.073 0.000 3.205 204 I HA 0.023 4.193 4.170 0.000 0.000 0.287 204 I C 0.258 176.361 176.117 -0.024 0.000 1.266 204 I CA -0.399 60.883 61.300 -0.030 0.000 1.378 204 I CB 0.042 38.026 38.000 -0.027 0.000 1.347 204 I HN -0.304 nan 8.210 nan 0.000 0.603 205 V N 4.782 124.705 119.914 0.015 0.000 2.555 205 V HA 0.198 4.318 4.120 0.000 0.000 0.283 205 V C 0.804 176.908 176.094 0.016 0.000 1.020 205 V CA -0.510 61.797 62.300 0.011 0.000 0.883 205 V CB 1.075 32.925 31.823 0.046 0.000 1.030 205 V HN 0.874 nan 8.190 nan 0.000 0.448 206 L N 2.999 124.212 121.223 -0.017 0.000 2.129 206 L HA -0.119 4.221 4.340 0.000 0.000 0.212 206 L C 2.164 178.995 176.870 -0.064 0.000 1.087 206 L CA 2.269 57.086 54.840 -0.039 0.000 0.757 206 L CB -0.405 41.616 42.059 -0.064 0.000 0.896 206 L HN 1.030 nan 8.230 nan 0.000 0.434 207 G N 0.286 109.062 108.800 -0.040 0.000 5.452 207 G HA2 -0.376 3.584 3.960 0.000 0.000 0.310 207 G HA3 -0.376 3.584 3.960 0.000 0.000 0.310 207 G C 0.385 175.246 174.900 -0.065 0.000 1.392 207 G CA 0.588 45.679 45.100 -0.015 0.000 0.942 207 G HN 0.481 nan 8.290 nan 0.000 0.776 208 K N 0.774 121.091 120.400 -0.139 0.000 2.185 208 K HA 0.877 5.197 4.320 0.000 0.000 0.240 208 K C 1.453 177.931 176.600 -0.204 0.000 0.983 208 K CA 0.158 56.349 56.287 -0.161 0.000 0.873 208 K CB 1.919 34.310 32.500 -0.183 0.000 1.118 208 K HN 0.886 nan 8.250 nan 0.000 0.441 209 A N 1.889 124.610 122.820 -0.167 0.000 1.859 209 A HA -0.156 4.164 4.320 0.000 0.000 0.217 209 A C 2.211 179.649 177.584 -0.243 0.000 1.198 209 A CA 2.339 54.279 52.037 -0.162 0.000 0.629 209 A CB -1.899 17.034 19.000 -0.111 0.000 0.830 209 A HN 1.002 nan 8.150 nan 0.000 0.446 210 G N -0.493 108.128 108.800 -0.298 0.000 2.556 210 G HA2 -0.387 3.573 3.960 0.000 0.000 0.220 210 G HA3 -0.387 3.573 3.960 0.000 0.000 0.220 210 G C 1.700 176.069 174.900 -0.885 0.000 1.156 210 G CA 1.641 46.469 45.100 -0.453 0.000 0.766 210 G HN 0.626 nan 8.290 nan 0.000 0.583 211 R N 0.133 120.027 120.500 -1.009 0.000 2.139 211 R HA -0.061 4.279 4.340 0.000 0.000 0.243 211 R C 2.691 178.712 176.300 -0.464 0.000 1.145 211 R CA 1.819 57.241 56.100 -1.131 0.000 0.976 211 R CB -0.493 29.411 30.300 -0.660 0.000 0.866 211 R HN 0.330 nan 8.270 nan 0.000 0.449 212 S N -0.300 115.225 115.700 -0.292 0.000 2.371 212 S HA -0.012 4.458 4.470 0.000 0.000 0.224 212 S C 1.706 176.287 174.600 -0.032 0.000 1.029 212 S CA 0.637 58.777 58.200 -0.101 0.000 0.978 212 S CB -0.084 63.068 63.200 -0.081 0.000 0.833 212 S HN 0.309 nan 8.310 nan 0.000 0.466 213 R N 0.586 121.036 120.500 -0.084 0.000 2.105 213 R HA -0.087 4.253 4.340 0.000 0.000 0.239 213 R C 1.891 178.315 176.300 0.206 0.000 1.135 213 R CA 1.111 57.238 56.100 0.045 0.000 0.967 213 R CB -1.069 29.251 30.300 0.034 0.000 0.861 213 R HN 0.523 nan 8.270 nan 0.000 0.442 214 W N 1.145 122.475 121.300 0.050 0.000 2.338 214 W HA -0.062 4.598 4.660 0.000 0.000 0.304 214 W C 2.129 178.706 176.519 0.096 0.000 1.212 214 W CA 0.363 57.743 57.345 0.058 0.000 1.264 214 W CB -1.071 28.407 29.460 0.029 0.000 1.142 214 W HN 0.047 nan 8.180 nan 0.000 0.512 215 L N -0.061 121.351 121.223 0.315 0.000 2.456 215 L HA 0.006 4.346 4.340 0.000 0.000 0.224 215 L C 1.847 178.829 176.870 0.187 0.000 1.148 215 L CA 1.424 56.405 54.840 0.234 0.000 0.825 215 L CB -1.131 41.036 42.059 0.180 0.000 0.937 215 L HN 0.325 nan 8.230 nan 0.000 0.450 216 G N 0.227 109.135 108.800 0.181 0.000 2.144 216 G HA2 -0.252 3.708 3.960 0.000 0.000 0.218 216 G HA3 -0.252 3.708 3.960 0.000 0.000 0.218 216 G C 0.071 175.051 174.900 0.132 0.000 0.988 216 G CA -0.399 44.791 45.100 0.150 0.000 0.659 216 G HN 0.275 nan 8.290 nan 0.000 0.522 217 R N 1.093 121.666 120.500 0.122 0.000 2.221 217 R HA 0.599 4.939 4.340 0.000 0.000 0.327 217 R C 0.988 177.351 176.300 0.106 0.000 1.033 217 R CA -0.357 55.813 56.100 0.117 0.000 0.887 217 R CB 0.572 30.925 30.300 0.088 0.000 1.057 217 R HN 0.228 nan 8.270 nan 0.000 0.455 218 R N 3.270 123.857 120.500 0.145 0.000 2.546 218 R HA 0.356 4.696 4.340 0.000 0.000 0.266 218 R C -2.046 174.296 176.300 0.070 0.000 1.086 218 R CA -1.820 54.359 56.100 0.130 0.000 1.160 218 R CB 0.073 30.488 30.300 0.193 0.000 1.138 218 R HN 0.486 nan 8.270 nan 0.000 0.567 219 P HA 0.035 nan 4.420 nan 0.000 0.268 219 P C -0.916 176.190 177.300 -0.323 0.000 1.204 219 P CA 0.215 63.263 63.100 -0.086 0.000 0.768 219 P CB 0.388 32.058 31.700 -0.051 0.000 0.842 220 H N 1.634 120.346 119.070 -0.598 0.000 2.597 220 H HA 0.385 4.941 4.556 0.000 0.000 0.303 220 H C -0.596 174.310 175.328 -0.704 0.000 1.057 220 H CA -0.681 54.640 56.048 -1.212 0.000 1.261 220 H CB 0.799 30.104 29.762 -0.762 0.000 1.397 220 H HN 0.132 nan 8.280 nan 0.000 0.461 221 V N 6.741 126.250 119.914 -0.675 0.000 2.465 221 V HA 0.364 4.484 4.120 0.000 0.000 0.279 221 V C -0.121 175.898 176.094 -0.126 0.000 1.045 221 V CA -0.627 61.542 62.300 -0.218 0.000 0.938 221 V CB 0.637 32.403 31.823 -0.096 0.000 0.986 221 V HN 0.872 nan 8.190 nan 0.000 0.467 222 R N 4.672 125.127 120.500 -0.074 0.000 2.590 222 R HA 0.250 4.590 4.340 0.000 0.000 0.274 222 R C 1.562 177.733 176.300 -0.215 0.000 1.061 222 R CA 0.397 56.450 56.100 -0.079 0.000 1.081 222 R CB 0.372 30.634 30.300 -0.063 0.000 0.984 222 R HN 0.941 nan 8.270 nan 0.000 0.448 223 G N 1.655 110.194 108.800 -0.436 0.000 2.440 223 G HA2 -0.338 3.622 3.960 0.000 0.000 0.218 223 G HA3 -0.338 3.622 3.960 0.000 0.000 0.218 223 G C 1.336 175.943 174.900 -0.488 0.000 1.154 223 G CA 0.849 45.290 45.100 -1.097 0.000 0.767 223 G HN 0.697 nan 8.290 nan 0.000 0.552 224 A N 0.527 123.219 122.820 -0.214 0.000 2.186 224 A HA 0.336 4.656 4.320 0.000 0.000 0.219 224 A C 2.440 179.981 177.584 -0.072 0.000 1.159 224 A CA 1.967 53.962 52.037 -0.070 0.000 0.680 224 A CB -0.316 18.658 19.000 -0.044 0.000 0.787 224 A HN 0.814 nan 8.150 nan 0.000 0.467 225 A N -1.263 121.499 122.820 -0.097 0.000 2.267 225 A HA 0.468 4.788 4.320 0.000 0.000 0.213 225 A C 1.228 178.778 177.584 -0.057 0.000 1.192 225 A CA 0.016 52.013 52.037 -0.067 0.000 0.851 225 A CB -0.163 18.799 19.000 -0.065 0.000 0.881 225 A HN 0.530 nan 8.150 nan 0.000 0.494 226 M N -0.482 119.077 119.600 -0.069 0.000 2.278 226 M HA 0.288 4.768 4.480 0.000 0.000 0.227 226 M C -0.332 175.958 176.300 -0.018 0.000 1.138 226 M CA -0.387 54.888 55.300 -0.042 0.000 1.014 226 M CB -0.048 32.526 32.600 -0.044 0.000 1.289 226 M HN 0.186 nan 8.290 nan 0.000 0.567 227 N N 0.218 118.913 118.700 -0.008 0.000 2.483 227 N HA 0.320 5.060 4.740 0.000 0.000 0.285 227 N C -2.089 173.426 175.510 0.008 0.000 1.210 227 N CA -1.415 51.634 53.050 -0.001 0.000 0.931 227 N CB 0.633 39.116 38.487 -0.006 0.000 1.220 227 N HN 0.355 nan 8.380 nan 0.000 0.542 228 P HA -0.182 nan 4.420 nan 0.000 0.216 228 P C 1.058 178.353 177.300 -0.008 0.000 1.150 228 P CA 1.245 64.349 63.100 0.007 0.000 0.843 228 P CB 0.042 31.743 31.700 0.002 0.000 0.787 229 V N 0.868 120.775 119.914 -0.011 0.000 2.490 229 V HA -0.174 3.946 4.120 0.000 0.000 0.250 229 V C 2.000 178.073 176.094 -0.035 0.000 1.061 229 V CA 2.097 64.384 62.300 -0.021 0.000 1.064 229 V CB -1.222 30.591 31.823 -0.017 0.000 0.670 229 V HN 0.107 nan 8.190 nan 0.000 0.461 230 D N -2.081 118.304 120.400 -0.025 0.000 2.327 230 D HA 0.105 4.745 4.640 0.000 0.000 0.205 230 D C 0.671 176.949 176.300 -0.036 0.000 0.989 230 D CA 0.652 54.629 54.000 -0.038 0.000 0.873 230 D CB 0.412 41.198 40.800 -0.022 0.000 0.955 230 D HN 0.492 nan 8.370 nan 0.000 0.515 231 H N -1.495 117.484 119.070 -0.151 0.000 3.060 231 H HA 0.104 4.660 4.556 0.000 0.000 0.330 231 H C -2.217 173.019 175.328 -0.153 0.000 1.305 231 H CA -0.920 55.005 56.048 -0.206 0.000 1.209 231 H CB 2.248 31.885 29.762 -0.209 0.000 1.913 231 H HN -0.357 nan 8.280 nan 0.000 0.534 232 P HA -0.105 nan 4.420 nan 0.000 0.212 232 P C 0.027 177.466 177.300 0.231 0.000 1.178 232 P CA 1.520 64.568 63.100 -0.087 0.000 0.915 232 P CB -0.108 31.420 31.700 -0.287 0.000 0.788 233 H N -0.531 118.767 119.070 0.380 0.000 4.160 233 H HA 0.313 4.869 4.556 0.000 0.000 0.191 233 H C 0.579 175.935 175.328 0.047 0.000 1.546 233 H CA -0.581 55.553 56.048 0.143 0.000 1.415 233 H CB -1.169 28.613 29.762 0.033 0.000 1.703 233 H HN 0.149 nan 8.280 nan 0.000 0.771 234 G N 0.280 109.171 108.800 0.152 0.000 3.703 234 G HA2 0.389 4.349 3.960 0.000 0.000 0.311 234 G HA3 0.389 4.349 3.960 0.000 0.000 0.311 234 G C 0.432 175.353 174.900 0.036 0.000 1.430 234 G CA -0.219 44.921 45.100 0.068 0.000 0.785 234 G HN 0.475 nan 8.290 nan 0.000 0.491 235 G N -0.040 108.773 108.800 0.023 0.000 4.818 235 G HA2 0.381 4.341 3.960 0.000 0.000 0.253 235 G HA3 0.381 4.341 3.960 0.000 0.000 0.253 235 G C 0.787 175.687 174.900 0.001 0.000 0.986 235 G CA 0.476 45.582 45.100 0.010 0.000 0.785 235 G HN 0.961 nan 8.290 nan 0.000 0.325 236 G N 0.907 109.705 108.800 -0.004 0.000 2.406 236 G HA2 0.075 4.035 3.960 0.000 0.000 0.291 236 G HA3 0.075 4.035 3.960 0.000 0.000 0.291 236 G C 0.511 175.404 174.900 -0.012 0.000 0.640 236 G CA -0.049 45.044 45.100 -0.012 0.000 2.035 236 G HN 0.224 nan 8.290 nan 0.000 0.489 237 E N 1.145 121.339 120.200 -0.010 0.000 2.301 237 E HA 0.277 4.627 4.350 0.000 0.000 0.195 237 E C 1.047 177.640 176.600 -0.012 0.000 1.171 237 E CA 0.631 57.025 56.400 -0.010 0.000 1.142 237 E CB -0.411 29.284 29.700 -0.008 0.000 1.218 237 E HN 0.841 nan 8.360 nan 0.000 0.448 238 G N 1.313 110.104 108.800 -0.014 0.000 3.014 238 G HA2 -0.155 3.805 3.960 0.000 0.000 0.683 238 G HA3 -0.155 3.805 3.960 0.000 0.000 0.683 238 G C -0.581 174.306 174.900 -0.020 0.000 1.271 238 G CA -1.018 44.072 45.100 -0.016 0.000 0.843 238 G HN 0.119 nan 8.290 nan 0.000 0.612 239 R N -0.043 120.443 120.500 -0.023 0.000 3.150 239 R HA 0.176 4.516 4.340 0.000 0.000 0.279 239 R C 0.687 176.969 176.300 -0.029 0.000 0.742 239 R CA 1.638 57.721 56.100 -0.028 0.000 1.080 239 R CB -0.460 29.823 30.300 -0.029 0.000 0.918 239 R HN 1.648 nan 8.270 nan 0.000 0.386 240 A N 5.712 128.512 122.820 -0.034 0.000 2.498 240 A HA 0.715 5.035 4.320 0.000 0.000 0.298 240 A C -2.207 175.346 177.584 -0.052 0.000 1.075 240 A CA -1.315 50.701 52.037 -0.036 0.000 0.714 240 A CB 1.384 20.368 19.000 -0.027 0.000 1.299 240 A HN 0.443 nan 8.150 nan 0.000 0.407 241 P HA 0.580 nan 4.420 nan 0.000 0.277 241 P C -0.761 176.472 177.300 -0.111 0.000 1.276 241 P CA -0.603 62.448 63.100 -0.081 0.000 0.788 241 P CB 0.287 31.949 31.700 -0.062 0.000 1.114 242 R N -0.469 119.927 120.500 -0.172 0.000 2.442 242 R HA 0.377 4.717 4.340 0.000 0.000 0.291 242 R C 1.546 177.785 176.300 -0.102 0.000 1.069 242 R CA 0.342 56.297 56.100 -0.241 0.000 1.022 242 R CB -0.798 29.270 30.300 -0.386 0.000 0.976 242 R HN 0.662 nan 8.270 nan 0.000 0.443 243 G N 2.125 110.898 108.800 -0.044 0.000 2.916 243 G HA2 -0.142 3.818 3.960 0.000 0.000 0.205 243 G HA3 -0.142 3.818 3.960 0.000 0.000 0.205 243 G C 0.001 174.904 174.900 0.005 0.000 1.163 243 G CA 0.264 45.360 45.100 -0.006 0.000 0.821 243 G HN 0.704 nan 8.290 nan 0.000 0.515 244 R N -1.514 118.983 120.500 -0.006 0.000 0.993 244 R HA -0.130 4.210 4.340 0.000 0.000 0.431 244 R C -3.068 173.261 176.300 0.050 0.000 1.365 244 R CA 0.065 56.174 56.100 0.015 0.000 1.251 244 R CB -1.431 28.876 30.300 0.011 0.000 3.538 244 R HN 0.169 nan 8.270 nan 0.000 0.512 245 P HA 0.443 nan 4.420 nan 0.000 0.287 245 P C -2.601 174.779 177.300 0.133 0.000 1.279 245 P CA -1.770 61.371 63.100 0.069 0.000 0.867 245 P CB 0.922 32.660 31.700 0.064 0.000 1.127 246 P HA 0.155 nan 4.420 nan 0.000 0.259 246 P C -0.913 176.537 177.300 0.251 0.000 1.155 246 P CA 1.034 64.301 63.100 0.279 0.000 0.759 246 P CB -0.090 31.707 31.700 0.162 0.000 0.753 247 A N 2.574 125.523 122.820 0.216 0.000 2.539 247 A HA 0.639 4.959 4.320 0.000 0.000 0.296 247 A C -0.025 177.285 177.584 -0.458 0.000 1.073 247 A CA -0.448 51.508 52.037 -0.134 0.000 0.700 247 A CB 1.185 20.100 19.000 -0.142 0.000 1.296 247 A HN 0.475 nan 8.150 nan 0.000 0.405 248 S N 1.249 116.531 115.700 -0.697 0.000 2.614 248 S HA 0.451 4.921 4.470 0.000 0.000 0.265 248 S C -1.799 172.204 174.600 -0.995 0.000 1.303 248 S CA -0.659 56.991 58.200 -0.917 0.000 1.000 248 S CB 0.540 62.664 63.200 -1.792 0.000 0.935 248 S HN 0.359 nan 8.310 nan 0.000 0.551 249 P HA -0.128 nan 4.420 nan 0.000 0.218 249 P C 0.763 177.411 177.300 -1.088 0.000 1.150 249 P CA 1.638 63.970 63.100 -1.281 0.000 0.841 249 P CB -0.059 30.666 31.700 -1.625 0.000 0.784 250 W N -2.506 118.500 121.300 -0.490 0.000 3.197 250 W HA 0.402 5.062 4.660 0.000 0.000 0.274 250 W C 1.181 177.517 176.519 -0.306 0.000 1.297 250 W CA 0.729 57.895 57.345 -0.298 0.000 1.662 250 W CB -0.434 28.974 29.460 -0.086 0.000 1.106 250 W HN 0.145 nan 8.180 nan 0.000 0.663 251 G N 0.005 108.600 108.800 -0.342 0.000 2.184 251 G HA2 -0.207 3.753 3.960 0.000 0.000 0.206 251 G HA3 -0.207 3.753 3.960 0.000 0.000 0.206 251 G C -0.012 174.844 174.900 -0.074 0.000 0.995 251 G CA -0.258 44.717 45.100 -0.208 0.000 0.651 251 G HN 0.183 nan 8.290 nan 0.000 0.511 252 W N 1.300 122.645 121.300 0.076 0.000 2.303 252 W HA 0.749 5.409 4.660 0.000 0.000 0.334 252 W C 0.376 176.934 176.519 0.065 0.000 1.197 252 W CA -1.141 56.245 57.345 0.068 0.000 1.262 252 W CB 0.168 29.674 29.460 0.076 0.000 1.153 252 W HN 0.076 nan 8.180 nan 0.000 0.596 253 Q N 0.971 120.993 119.800 0.369 0.000 2.469 253 Q HA -0.031 4.309 4.340 0.000 0.000 0.279 253 Q C 0.612 176.863 176.000 0.418 0.000 1.097 253 Q CA 0.961 56.928 55.803 0.274 0.000 0.951 253 Q CB 0.850 29.711 28.738 0.205 0.000 1.297 253 Q HN 0.704 nan 8.270 nan 0.000 0.465 254 T N -0.977 113.749 114.554 0.287 0.000 3.131 254 T HA 0.067 4.417 4.350 0.000 0.000 0.283 254 T C -0.910 173.924 174.700 0.223 0.000 0.906 254 T CA -0.320 61.981 62.100 0.334 0.000 0.882 254 T CB 0.434 69.446 68.868 0.239 0.000 1.208 254 T HN 0.381 nan 8.240 nan 0.000 0.561 255 K N 1.285 121.784 120.400 0.165 0.000 2.240 255 K HA 0.716 5.036 4.320 0.000 0.000 0.271 255 K C 0.602 177.264 176.600 0.103 0.000 1.018 255 K CA -0.605 55.753 56.287 0.118 0.000 0.874 255 K CB 0.389 32.943 32.500 0.090 0.000 1.098 255 K HN 0.197 nan 8.250 nan 0.000 0.458 256 G N 3.058 111.910 108.800 0.086 0.000 2.220 256 G HA2 -0.192 3.768 3.960 0.000 0.000 0.248 256 G HA3 -0.192 3.768 3.960 0.000 0.000 0.248 256 G C -0.647 174.295 174.900 0.070 0.000 0.791 256 G CA 0.219 45.359 45.100 0.067 0.000 1.197 256 G HN 0.689 nan 8.290 nan 0.000 0.336 257 L N 2.296 123.559 121.223 0.067 0.000 2.564 257 L HA 0.285 4.625 4.340 0.000 0.000 0.259 257 L C 0.417 177.295 176.870 0.013 0.000 1.101 257 L CA -0.874 53.999 54.840 0.055 0.000 0.900 257 L CB 0.473 42.591 42.059 0.099 0.000 1.110 257 L HN 0.452 nan 8.230 nan 0.000 0.468 258 K N 1.227 121.628 120.400 0.002 0.000 2.530 258 K HA -0.002 4.318 4.320 0.000 0.000 0.280 258 K C 1.215 177.783 176.600 -0.054 0.000 1.004 258 K CA 0.833 57.107 56.287 -0.021 0.000 1.071 258 K CB 0.759 33.251 32.500 -0.013 0.000 0.876 258 K HN 0.612 nan 8.250 nan 0.000 0.487 259 T N -0.200 114.303 114.554 -0.086 0.000 2.985 259 T HA -0.005 4.345 4.350 0.000 0.000 0.254 259 T C 0.728 175.366 174.700 -0.103 0.000 1.021 259 T CA -0.425 61.595 62.100 -0.133 0.000 0.957 259 T CB 0.178 68.912 68.868 -0.223 0.000 1.047 259 T HN 0.538 nan 8.240 nan 0.000 0.511 260 R N 2.433 122.891 120.500 -0.071 0.000 2.504 260 R HA 0.052 4.392 4.340 0.000 0.000 0.291 260 R C 0.123 176.394 176.300 -0.049 0.000 0.974 260 R CA -0.046 56.021 56.100 -0.054 0.000 1.077 260 R CB 0.243 30.522 30.300 -0.034 0.000 0.926 260 R HN 0.315 nan 8.270 nan 0.000 0.407 261 K N 4.268 124.639 120.400 -0.049 0.000 2.472 261 K HA -0.093 4.227 4.320 0.000 0.000 0.280 261 K C 0.855 177.439 176.600 -0.027 0.000 1.028 261 K CA 0.139 56.401 56.287 -0.042 0.000 1.045 261 K CB 0.589 33.064 32.500 -0.041 0.000 0.902 261 K HN 0.616 nan 8.250 nan 0.000 0.478 262 R N 2.951 123.437 120.500 -0.024 0.000 2.113 262 R HA -0.173 4.167 4.340 0.000 0.000 0.231 262 R C 1.218 177.512 176.300 -0.009 0.000 1.129 262 R CA 2.175 58.266 56.100 -0.015 0.000 0.915 262 R CB -0.222 30.070 30.300 -0.013 0.000 0.837 262 R HN 0.685 nan 8.270 nan 0.000 0.430 263 R N 1.904 122.399 120.500 -0.008 0.000 2.541 263 R HA 0.143 4.483 4.340 0.000 0.000 0.245 263 R C 0.020 176.321 176.300 0.002 0.000 1.154 263 R CA -0.035 56.064 56.100 -0.002 0.000 1.179 263 R CB -0.193 30.105 30.300 -0.003 0.000 1.189 263 R HN 0.007 nan 8.270 nan 0.000 0.526 264 K N 2.910 123.310 120.400 -0.000 0.000 2.472 264 K HA 0.021 4.341 4.320 0.000 0.000 0.280 264 K C -1.231 175.381 176.600 0.020 0.000 1.028 264 K CA -1.265 55.023 56.287 0.001 0.000 1.045 264 K CB 0.807 33.304 32.500 -0.005 0.000 0.902 264 K HN -0.042 nan 8.250 nan 0.000 0.478 265 P HA -0.218 nan 4.420 nan 0.000 0.218 265 P C 1.229 178.579 177.300 0.084 0.000 1.148 265 P CA 1.224 64.354 63.100 0.049 0.000 0.822 265 P CB 0.113 31.827 31.700 0.023 0.000 0.784 266 S N -0.034 115.679 115.700 0.022 0.000 2.380 266 S HA -0.206 4.264 4.470 0.000 0.000 0.229 266 S C 2.160 176.843 174.600 0.139 0.000 1.043 266 S CA 2.075 60.280 58.200 0.007 0.000 1.038 266 S CB -1.304 61.880 63.200 -0.026 0.000 0.872 266 S HN 0.106 nan 8.310 nan 0.000 0.456 267 S N 2.564 118.324 115.700 0.100 0.000 2.380 267 S HA -0.254 4.216 4.470 0.000 0.000 0.229 267 S C 1.817 176.486 174.600 0.114 0.000 1.050 267 S CA 1.947 60.199 58.200 0.086 0.000 1.100 267 S CB -0.715 62.512 63.200 0.044 0.000 0.984 267 S HN 0.904 nan 8.310 nan 0.000 0.434 268 R N 0.319 120.894 120.500 0.126 0.000 2.395 268 R HA 0.011 4.351 4.340 0.000 0.000 0.202 268 R C 0.164 176.358 176.300 -0.177 0.000 1.088 268 R CA 0.925 57.011 56.100 -0.024 0.000 1.090 268 R CB -0.631 29.611 30.300 -0.095 0.000 0.876 268 R HN 0.338 nan 8.270 nan 0.000 0.477 269 F N 0.937 120.831 119.950 -0.093 0.000 2.668 269 F HA 0.335 4.862 4.527 0.000 0.000 0.301 269 F C 0.114 175.860 175.800 -0.089 0.000 1.106 269 F CA -1.091 56.828 58.000 -0.134 0.000 1.289 269 F CB 0.410 39.321 39.000 -0.148 0.000 1.006 269 F HN 0.042 nan 8.300 nan 0.000 0.535 270 I N -2.146 118.460 120.570 0.061 0.000 3.074 270 I HA 0.717 4.887 4.170 0.000 0.000 0.310 270 I C -1.147 174.971 176.117 0.002 0.000 1.153 270 I CA -1.861 59.461 61.300 0.037 0.000 0.993 270 I CB 1.920 39.949 38.000 0.048 0.000 1.237 270 I HN -0.124 nan 8.210 nan 0.000 0.443 271 I N 3.272 123.844 120.570 0.004 0.000 2.540 271 I HA 0.851 5.021 4.170 0.000 0.000 0.280 271 I C 0.360 176.478 176.117 0.003 0.000 1.083 271 I CA -0.087 61.211 61.300 -0.004 0.000 1.080 271 I CB 0.818 38.811 38.000 -0.012 0.000 1.205 271 I HN 1.240 nan 8.210 nan 0.000 0.459 272 A N 0.000 122.822 122.820 0.003 0.000 2.254 272 A HA 0.000 4.320 4.320 0.000 0.000 0.244 272 A CA 0.000 52.040 52.037 0.005 0.000 0.836 272 A CB 0.000 19.002 19.000 0.004 0.000 0.831 272 A HN 0.000 nan 8.150 nan 0.000 0.486