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 2vae_1_C DATA FIRST_RESID 7 DATA SEQUENCE VIKEFMRFKV RMEGSVNGHE FEIEGEGEGR PYEGTQTAKL KVTKGGPLPF DATA SEQUENCE AWDILSPQFX XXSKVYVKHP ADIPDYKKLS FPEGFKWERV MNFEDGGVVT DATA SEQUENCE VTQDSSLQDG CFIYKVKFIG VNFPSDGPVM QKKTMGWEPS TERLYPRDGV DATA SEQUENCE LKGEIHKALK LKDGGHYLVE FKSIYMAKKP VQLPGYYYVD SKLDITSHNE DATA SEQUENCE DYTIVEQYER AEGRHHLFL 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 7 V HA 0.000 nan 4.120 nan 0.000 0.244 7 V C 0.000 176.081 176.094 -0.021 0.000 1.182 7 V CA 0.000 62.316 62.300 0.027 0.000 1.235 7 V CB 0.000 31.855 31.823 0.054 0.000 1.184 8 I N 3.646 124.241 120.570 0.042 0.000 2.297 8 I HA 0.389 4.563 4.170 0.007 0.000 0.291 8 I C 0.167 176.387 176.117 0.171 0.000 1.033 8 I CA -0.286 61.026 61.300 0.019 0.000 1.253 8 I CB 0.912 38.936 38.000 0.041 0.000 1.396 8 I HN 0.075 nan 8.210 nan 0.000 0.476 9 K N 5.252 125.705 120.400 0.088 0.000 2.127 9 K HA 0.236 4.560 4.320 0.007 0.000 0.240 9 K C 0.937 177.715 176.600 0.296 0.000 1.024 9 K CA -0.450 55.932 56.287 0.160 0.000 0.918 9 K CB 0.792 33.345 32.500 0.088 0.000 1.108 9 K HN 0.469 nan 8.250 nan 0.000 0.485 10 E N 0.036 120.400 120.200 0.273 0.000 2.204 10 E HA -0.141 4.213 4.350 0.007 0.000 0.195 10 E C -0.070 176.747 176.600 0.361 0.000 0.990 10 E CA 1.063 57.665 56.400 0.335 0.000 0.821 10 E CB 0.028 29.853 29.700 0.208 0.000 0.750 10 E HN 0.297 nan 8.360 nan 0.000 0.477 11 F N 0.571 120.610 119.950 0.149 0.000 2.507 11 F HA 0.407 4.938 4.527 0.007 0.000 0.325 11 F C -0.937 174.930 175.800 0.113 0.000 1.116 11 F CA -0.909 57.179 58.000 0.147 0.000 0.930 11 F CB 1.139 40.202 39.000 0.105 0.000 1.146 11 F HN -0.312 nan 8.300 nan 0.000 0.447 12 M N 6.029 125.287 119.600 -0.570 0.000 2.433 12 M HA 0.449 4.933 4.480 0.007 0.000 0.290 12 M C -0.751 175.284 176.300 -0.443 0.000 1.173 12 M CA -0.486 54.561 55.300 -0.421 0.000 0.905 12 M CB 2.808 35.288 32.600 -0.200 0.000 1.692 12 M HN 0.655 nan 8.290 nan 0.000 0.462 13 R N 1.485 121.795 120.500 -0.317 0.000 2.596 13 R HA 0.864 5.208 4.340 0.007 0.000 0.267 13 R C -0.953 175.404 176.300 0.095 0.000 1.026 13 R CA -0.480 55.526 56.100 -0.156 0.000 1.087 13 R CB 1.600 31.821 30.300 -0.132 0.000 1.132 13 R HN 0.618 nan 8.270 nan 0.000 0.531 14 F N -1.776 118.168 119.950 -0.009 0.000 2.626 14 F HA 0.616 5.147 4.527 0.007 0.000 0.311 14 F C -1.270 174.471 175.800 -0.099 0.000 1.088 14 F CA -1.262 56.681 58.000 -0.094 0.000 0.949 14 F CB 1.509 40.357 39.000 -0.255 0.000 1.322 14 F HN 0.140 nan 8.300 nan 0.000 0.461 15 K N 2.016 122.500 120.400 0.139 0.000 2.316 15 K HA 0.759 5.083 4.320 0.007 0.000 0.251 15 K C -1.787 174.973 176.600 0.268 0.000 0.934 15 K CA -1.259 55.109 56.287 0.136 0.000 0.802 15 K CB 2.850 35.394 32.500 0.073 0.000 1.171 15 K HN 0.660 nan 8.250 nan 0.000 0.426 16 V N 2.831 122.947 119.914 0.336 0.000 2.841 16 V HA 0.562 4.686 4.120 0.007 0.000 0.310 16 V C -1.610 174.680 176.094 0.327 0.000 1.090 16 V CA -0.678 61.883 62.300 0.435 0.000 0.930 16 V CB 1.920 34.160 31.823 0.696 0.000 1.014 16 V HN 0.718 nan 8.190 nan 0.000 0.425 17 R N 5.669 126.348 120.500 0.299 0.000 2.628 17 R HA 0.641 4.985 4.340 0.007 0.000 0.288 17 R C -1.090 175.356 176.300 0.243 0.000 0.980 17 R CA -0.665 55.581 56.100 0.243 0.000 0.891 17 R CB 2.354 32.749 30.300 0.159 0.000 1.188 17 R HN 0.795 nan 8.270 nan 0.000 0.450 18 M N 2.098 121.856 119.600 0.263 0.000 2.326 18 M HA 0.381 4.865 4.480 0.007 0.000 0.306 18 M C -1.383 174.970 176.300 0.089 0.000 1.054 18 M CA -0.442 54.974 55.300 0.193 0.000 0.922 18 M CB 2.175 34.952 32.600 0.295 0.000 1.632 18 M HN 0.538 nan 8.290 nan 0.000 0.436 19 E N 2.825 123.013 120.200 -0.019 0.000 2.158 19 E HA 0.689 5.043 4.350 0.007 0.000 0.271 19 E C -0.583 175.853 176.600 -0.273 0.000 0.911 19 E CA -0.626 55.692 56.400 -0.137 0.000 0.767 19 E CB 2.190 31.836 29.700 -0.090 0.000 1.120 19 E HN 0.878 nan 8.360 nan 0.000 0.405 20 G N 0.783 109.158 108.800 -0.707 0.000 2.694 20 G HA2 0.554 4.518 3.960 0.007 0.000 0.290 20 G HA3 0.554 4.518 3.960 0.007 0.000 0.290 20 G C -1.317 173.030 174.900 -0.922 0.000 1.386 20 G CA -0.502 44.105 45.100 -0.823 0.000 0.872 20 G HN 0.330 nan 8.290 nan 0.000 0.475 21 S N -1.354 114.235 115.700 -0.184 0.000 2.536 21 S HA 0.694 5.168 4.470 0.007 0.000 0.271 21 S C -1.503 173.300 174.600 0.339 0.000 1.134 21 S CA -0.477 57.790 58.200 0.112 0.000 0.897 21 S CB 1.881 65.107 63.200 0.044 0.000 1.094 21 S HN 0.913 nan 8.310 nan 0.000 0.473 22 V N 4.685 124.785 119.914 0.311 0.000 2.569 22 V HA 0.480 4.604 4.120 0.007 0.000 0.301 22 V C -0.457 175.710 176.094 0.122 0.000 1.044 22 V CA -0.854 61.484 62.300 0.063 0.000 0.874 22 V CB 1.477 32.906 31.823 -0.657 0.000 1.002 22 V HN 1.044 nan 8.190 nan 0.000 0.424 23 N N 3.796 122.587 118.700 0.150 0.000 2.716 23 N HA -0.217 4.528 4.740 0.007 0.000 0.250 23 N C 1.182 176.779 175.510 0.146 0.000 1.033 23 N CA 1.946 55.082 53.050 0.143 0.000 0.727 23 N CB -0.969 37.602 38.487 0.140 0.000 0.950 23 N HN 1.571 nan 8.380 nan 0.000 0.541 24 G N -1.656 107.228 108.800 0.140 0.000 2.179 24 G HA2 -0.375 3.590 3.960 0.007 0.000 0.260 24 G HA3 -0.375 3.590 3.960 0.007 0.000 0.260 24 G C -0.111 174.886 174.900 0.162 0.000 0.977 24 G CA 0.609 45.783 45.100 0.122 0.000 0.641 24 G HN 0.870 nan 8.290 nan 0.000 0.533 25 H N 1.629 120.799 119.070 0.166 0.000 2.705 25 H HA 0.600 5.160 4.556 0.007 0.000 0.291 25 H C 0.327 175.850 175.328 0.325 0.000 1.085 25 H CA -0.266 55.923 56.048 0.234 0.000 1.357 25 H CB 0.443 30.380 29.762 0.291 0.000 1.419 25 H HN 0.445 nan 8.280 nan 0.000 0.462 26 E N 5.041 125.203 120.200 -0.063 0.000 2.313 26 E HA 0.305 4.659 4.350 0.007 0.000 0.272 26 E C -0.910 175.762 176.600 0.121 0.000 1.038 26 E CA -0.565 55.828 56.400 -0.011 0.000 0.863 26 E CB 1.344 30.994 29.700 -0.083 0.000 1.060 26 E HN 0.519 nan 8.360 nan 0.000 0.402 27 F N -1.248 118.762 119.950 0.100 0.000 2.686 27 F HA 0.568 5.099 4.527 0.007 0.000 0.311 27 F C -1.017 174.855 175.800 0.120 0.000 1.128 27 F CA -1.104 56.981 58.000 0.141 0.000 0.946 27 F CB 1.375 40.531 39.000 0.259 0.000 1.336 27 F HN 0.210 nan 8.300 nan 0.000 0.457 28 E N 1.624 121.996 120.200 0.288 0.000 2.314 28 E HA 0.730 5.084 4.350 0.007 0.000 0.272 28 E C -1.517 175.283 176.600 0.333 0.000 0.884 28 E CA -0.842 55.681 56.400 0.205 0.000 0.753 28 E CB 3.418 33.187 29.700 0.115 0.000 1.213 28 E HN 0.612 nan 8.360 nan 0.000 0.432 29 I N 1.467 122.238 120.570 0.335 0.000 2.686 29 I HA 0.338 4.512 4.170 0.007 0.000 0.295 29 I C -0.629 175.649 176.117 0.268 0.000 1.114 29 I CA -0.554 60.953 61.300 0.345 0.000 1.038 29 I CB 2.263 40.566 38.000 0.506 0.000 1.238 29 I HN 0.393 nan 8.210 nan 0.000 0.420 30 E N 2.690 123.002 120.200 0.186 0.000 2.317 30 E HA 0.786 5.140 4.350 0.007 0.000 0.270 30 E C -0.639 176.014 176.600 0.090 0.000 0.885 30 E CA -0.823 55.668 56.400 0.150 0.000 0.760 30 E CB 3.081 32.850 29.700 0.114 0.000 1.227 30 E HN 0.800 nan 8.360 nan 0.000 0.434 31 G N 1.025 109.881 108.800 0.093 0.000 2.561 31 G HA2 0.507 4.471 3.960 0.007 0.000 0.310 31 G HA3 0.507 4.471 3.960 0.007 0.000 0.310 31 G C -1.654 173.260 174.900 0.023 0.000 1.292 31 G CA -0.710 44.407 45.100 0.030 0.000 0.811 31 G HN 0.565 nan 8.290 nan 0.000 0.482 32 E N -1.614 118.534 120.200 -0.087 0.000 2.413 32 E HA 0.730 5.084 4.350 0.007 0.000 0.277 32 E C -0.353 175.907 176.600 -0.567 0.000 0.958 32 E CA -0.908 55.334 56.400 -0.264 0.000 0.779 32 E CB 2.058 31.653 29.700 -0.176 0.000 1.278 32 E HN 1.225 nan 8.360 nan 0.000 0.456 33 G N 0.486 108.567 108.800 -1.199 0.000 2.727 33 G HA2 0.651 4.615 3.960 0.007 0.000 0.289 33 G HA3 0.651 4.615 3.960 0.007 0.000 0.289 33 G C -1.559 172.845 174.900 -0.826 0.000 1.418 33 G CA -0.630 43.695 45.100 -1.292 0.000 0.818 33 G HN 0.809 nan 8.290 nan 0.000 0.486 34 E N -1.750 118.206 120.200 -0.407 0.000 2.416 34 E HA 0.693 5.047 4.350 0.007 0.000 0.280 34 E C -0.384 176.145 176.600 -0.119 0.000 1.055 34 E CA -0.743 55.531 56.400 -0.210 0.000 0.825 34 E CB 1.668 31.330 29.700 -0.063 0.000 1.312 34 E HN 1.683 nan 8.360 nan 0.000 0.452 35 G N 0.388 109.151 108.800 -0.063 0.000 2.325 35 G HA2 0.349 4.313 3.960 0.007 0.000 0.295 35 G HA3 0.349 4.313 3.960 0.007 0.000 0.295 35 G C -1.586 173.525 174.900 0.351 0.000 1.274 35 G CA -1.025 44.144 45.100 0.115 0.000 0.857 35 G HN 0.301 nan 8.290 nan 0.000 0.499 36 R N 0.758 121.496 120.500 0.397 0.000 2.352 36 R HA 0.331 4.676 4.340 0.007 0.000 0.304 36 R C -2.287 174.204 176.300 0.320 0.000 1.104 36 R CA -1.588 54.728 56.100 0.359 0.000 0.991 36 R CB 2.122 32.605 30.300 0.306 0.000 1.140 36 R HN 0.176 nan 8.270 nan 0.000 0.540 37 P HA -0.096 nan 4.420 nan 0.000 0.220 37 P C 0.481 177.643 177.300 -0.230 0.000 1.148 37 P CA 1.205 64.194 63.100 -0.185 0.000 0.803 37 P CB 0.099 31.443 31.700 -0.593 0.000 0.782 38 Y N -0.882 119.477 120.300 0.099 0.000 2.511 38 Y HA 0.096 4.650 4.550 0.007 0.000 0.279 38 Y C 1.839 177.797 175.900 0.096 0.000 1.157 38 Y CA 0.491 58.644 58.100 0.087 0.000 1.300 38 Y CB -0.330 38.173 38.460 0.071 0.000 1.052 38 Y HN 0.054 nan 8.280 nan 0.000 0.529 39 E N -1.018 119.316 120.200 0.223 0.000 2.473 39 E HA 0.209 4.563 4.350 0.007 0.000 0.204 39 E C 1.419 178.097 176.600 0.130 0.000 0.994 39 E CA 0.439 56.943 56.400 0.174 0.000 0.945 39 E CB 0.617 30.426 29.700 0.182 0.000 0.990 39 E HN 0.370 nan 8.360 nan 0.000 0.493 40 G N 2.361 111.237 108.800 0.126 0.000 2.137 40 G HA2 -0.264 3.700 3.960 0.007 0.000 0.237 40 G HA3 -0.264 3.700 3.960 0.007 0.000 0.237 40 G C 0.293 175.221 174.900 0.045 0.000 1.002 40 G CA 0.566 45.714 45.100 0.080 0.000 0.702 40 G HN 0.316 nan 8.290 nan 0.000 0.515 41 T N -2.400 112.197 114.554 0.073 0.000 2.887 41 T HA 0.806 5.160 4.350 0.007 0.000 0.288 41 T C -0.628 173.996 174.700 -0.127 0.000 1.021 41 T CA 0.209 62.276 62.100 -0.054 0.000 1.000 41 T CB 2.537 71.466 68.868 0.101 0.000 1.034 41 T HN 1.409 nan 8.240 nan 0.000 0.467 42 Q N 0.036 119.621 119.800 -0.357 0.000 2.578 42 Q HA 0.657 5.002 4.340 0.007 0.000 0.284 42 Q C -1.455 174.410 176.000 -0.226 0.000 0.960 42 Q CA -1.236 54.376 55.803 -0.317 0.000 0.809 42 Q CB 1.438 29.805 28.738 -0.618 0.000 1.462 42 Q HN 0.843 nan 8.270 nan 0.000 0.392 43 T N -1.756 112.768 114.554 -0.051 0.000 2.916 43 T HA 0.963 5.317 4.350 0.007 0.000 0.292 43 T C -0.731 173.987 174.700 0.030 0.000 1.064 43 T CA -0.353 61.783 62.100 0.060 0.000 1.011 43 T CB 1.934 70.881 68.868 0.131 0.000 1.152 43 T HN 1.060 nan 8.240 nan 0.000 0.510 44 A N 1.036 123.904 122.820 0.080 0.000 2.549 44 A HA 0.815 5.139 4.320 0.007 0.000 0.297 44 A C -1.061 176.536 177.584 0.021 0.000 1.061 44 A CA -1.014 51.050 52.037 0.045 0.000 0.690 44 A CB 1.812 20.984 19.000 0.286 0.000 1.287 44 A HN 1.010 nan 8.150 nan 0.000 0.402 45 K N 2.083 122.456 120.400 -0.045 0.000 2.463 45 K HA 0.626 4.950 4.320 0.007 0.000 0.255 45 K C -1.601 174.955 176.600 -0.072 0.000 0.942 45 K CA -0.604 55.652 56.287 -0.053 0.000 0.814 45 K CB 0.929 33.393 32.500 -0.061 0.000 1.122 45 K HN 0.518 nan 8.250 nan 0.000 0.425 46 L N 3.226 124.393 121.223 -0.095 0.000 2.342 46 L HA 0.572 4.916 4.340 0.007 0.000 0.271 46 L C -0.488 176.345 176.870 -0.062 0.000 1.008 46 L CA -0.722 54.056 54.840 -0.102 0.000 0.818 46 L CB 1.482 43.448 42.059 -0.155 0.000 1.296 46 L HN 0.693 nan 8.230 nan 0.000 0.427 47 K N 1.170 121.577 120.400 0.011 0.000 2.443 47 K HA 0.535 4.859 4.320 0.007 0.000 0.252 47 K C -1.096 175.581 176.600 0.128 0.000 0.933 47 K CA -0.784 55.524 56.287 0.035 0.000 0.792 47 K CB 2.885 35.396 32.500 0.018 0.000 1.185 47 K HN 0.209 nan 8.250 nan 0.000 0.425 48 V N 2.841 122.845 119.914 0.151 0.000 2.470 48 V HA -0.002 4.122 4.120 0.007 0.000 0.276 48 V C 1.343 177.527 176.094 0.150 0.000 1.040 48 V CA 0.387 62.810 62.300 0.206 0.000 1.008 48 V CB 0.693 32.635 31.823 0.199 0.000 0.990 48 V HN 1.048 nan 8.190 nan 0.000 0.477 49 T N 1.299 115.953 114.554 0.167 0.000 2.969 49 T HA 0.308 4.662 4.350 0.007 0.000 0.250 49 T C 0.430 175.203 174.700 0.121 0.000 1.021 49 T CA -0.052 62.121 62.100 0.122 0.000 1.003 49 T CB 0.329 69.263 68.868 0.110 0.000 1.040 49 T HN 0.533 nan 8.240 nan 0.000 0.492 50 K N 0.075 120.571 120.400 0.160 0.000 2.523 50 K HA 0.545 4.869 4.320 0.007 0.000 0.257 50 K C 0.197 176.927 176.600 0.215 0.000 0.932 50 K CA -0.588 55.787 56.287 0.146 0.000 0.812 50 K CB 2.018 34.582 32.500 0.106 0.000 1.326 50 K HN 0.129 nan 8.250 nan 0.000 0.433 51 G N 0.887 109.799 108.800 0.186 0.000 2.143 51 G HA2 -0.226 3.738 3.960 0.007 0.000 0.249 51 G HA3 -0.226 3.738 3.960 0.007 0.000 0.249 51 G C 0.302 175.412 174.900 0.350 0.000 0.981 51 G CA -0.030 45.234 45.100 0.274 0.000 0.665 51 G HN 0.837 nan 8.290 nan 0.000 0.528 52 G N 0.139 109.060 108.800 0.203 0.000 2.451 52 G HA2 0.731 4.695 3.960 0.007 0.000 0.303 52 G HA3 0.731 4.695 3.960 0.007 0.000 0.303 52 G C -1.206 173.746 174.900 0.086 0.000 1.166 52 G CA -0.468 44.704 45.100 0.120 0.000 0.884 52 G HN 0.338 nan 8.290 nan 0.000 0.514 53 P HA 0.234 nan 4.420 nan 0.000 0.275 53 P C -0.145 177.079 177.300 -0.126 0.000 1.228 53 P CA -0.362 62.722 63.100 -0.026 0.000 0.786 53 P CB 1.185 32.867 31.700 -0.031 0.000 0.927 54 L N 4.381 125.450 121.223 -0.257 0.000 2.453 54 L HA 0.132 4.476 4.340 0.007 0.000 0.272 54 L C -1.165 175.331 176.870 -0.623 0.000 1.182 54 L CA -1.332 53.138 54.840 -0.617 0.000 0.858 54 L CB 0.064 41.463 42.059 -1.100 0.000 1.120 54 L HN 0.323 nan 8.230 nan 0.000 0.474 55 P HA 0.101 nan 4.420 nan 0.000 0.249 55 P C -0.827 176.347 177.300 -0.210 0.000 1.544 55 P CA 0.164 63.060 63.100 -0.339 0.000 0.932 55 P CB -0.208 31.336 31.700 -0.260 0.000 1.524 56 F N -2.800 116.978 119.950 -0.287 0.000 2.685 56 F HA 0.777 5.308 4.527 0.006 0.000 0.315 56 F C -0.904 174.714 175.800 -0.303 0.000 1.126 56 F CA -2.319 55.500 58.000 -0.301 0.000 0.950 56 F CB 0.344 39.131 39.000 -0.354 0.000 1.360 56 F HN -0.193 nan 8.300 nan 0.000 0.469 57 A N 2.500 125.291 122.820 -0.049 0.000 2.524 57 A HA 0.052 4.376 4.320 0.007 0.000 0.250 57 A C 0.778 178.317 177.584 -0.075 0.000 1.078 57 A CA -0.138 51.810 52.037 -0.149 0.000 0.761 57 A CB -0.394 18.530 19.000 -0.126 0.000 1.012 57 A HN 1.052 nan 8.150 nan 0.000 0.500 58 W N 2.859 123.921 121.300 -0.397 0.000 2.342 58 W HA -0.189 4.475 4.660 0.006 0.000 0.297 58 W C 0.483 177.027 176.519 0.042 0.000 1.213 58 W CA 2.125 59.344 57.345 -0.210 0.000 1.251 58 W CB -0.135 29.163 29.460 -0.270 0.000 1.136 58 W HN 0.847 nan 8.180 nan 0.000 0.526 59 D N 1.122 121.587 120.400 0.109 0.000 2.203 59 D HA -0.251 4.394 4.640 0.007 0.000 0.199 59 D C 1.983 178.473 176.300 0.317 0.000 0.997 59 D CA 2.283 56.374 54.000 0.152 0.000 0.863 59 D CB -0.681 40.015 40.800 -0.173 0.000 0.928 59 D HN 0.517 nan 8.370 nan 0.000 0.458 60 I N -2.232 118.478 120.570 0.234 0.000 2.676 60 I HA -0.118 4.056 4.170 0.007 0.000 0.259 60 I C 1.903 178.226 176.117 0.344 0.000 1.194 60 I CA 0.856 62.439 61.300 0.471 0.000 1.473 60 I CB -0.265 37.954 38.000 0.364 0.000 1.096 60 I HN -0.095 nan 8.210 nan 0.000 0.443 61 L N 1.201 122.394 121.223 -0.051 0.000 2.307 61 L HA 0.010 4.354 4.340 0.007 0.000 0.211 61 L C 2.908 179.667 176.870 -0.186 0.000 1.099 61 L CA 0.925 55.565 54.840 -0.333 0.000 0.816 61 L CB -0.591 41.019 42.059 -0.747 0.000 0.952 61 L HN 0.401 nan 8.230 nan 0.000 0.455 62 S N 0.837 116.591 115.700 0.090 0.000 2.374 62 S HA -0.085 4.389 4.470 0.007 0.000 0.227 62 S C -0.742 174.066 174.600 0.346 0.000 1.037 62 S CA 0.935 59.402 58.200 0.444 0.000 1.024 62 S CB -1.830 61.768 63.200 0.663 0.000 0.861 62 S HN 0.252 nan 8.310 nan 0.000 0.456 63 P HA 0.156 nan 4.420 nan 0.000 0.249 63 P C 0.632 177.962 177.300 0.050 0.000 1.241 63 P CA 0.466 63.615 63.100 0.082 0.000 0.781 63 P CB 0.003 31.706 31.700 0.005 0.000 1.088 64 Q N -1.615 118.184 119.800 -0.001 0.000 2.378 64 Q HA 0.187 4.531 4.340 0.007 0.000 0.216 64 Q C 0.578 176.560 176.000 -0.030 0.000 0.892 64 Q CA 0.340 56.181 55.803 0.063 0.000 0.931 64 Q CB -0.229 28.490 28.738 -0.032 0.000 1.086 64 Q HN 0.275 nan 8.270 nan 0.000 0.528 70 K N 0.850 121.204 120.400 -0.077 0.000 2.525 70 K HA 0.176 4.500 4.320 0.007 0.000 0.192 70 K C 1.647 178.191 176.600 -0.095 0.000 1.029 70 K CA 0.346 56.568 56.287 -0.109 0.000 1.029 70 K CB -0.194 32.139 32.500 -0.280 0.000 0.814 70 K HN 0.460 nan 8.250 nan 0.000 0.503 71 V N 0.418 120.293 119.914 -0.064 0.000 2.913 71 V HA -0.192 3.932 4.120 0.007 0.000 0.260 71 V C 0.973 176.880 176.094 -0.311 0.000 1.098 71 V CA 1.358 63.514 62.300 -0.240 0.000 1.121 71 V CB -0.432 31.110 31.823 -0.468 0.000 0.714 71 V HN 0.252 nan 8.190 nan 0.000 0.487 72 Y N -0.783 119.426 120.300 -0.152 0.000 2.490 72 Y HA 0.248 4.802 4.550 0.007 0.000 0.281 72 Y C 1.108 176.961 175.900 -0.078 0.000 1.174 72 Y CA -0.228 57.808 58.100 -0.106 0.000 1.295 72 Y CB 0.039 38.465 38.460 -0.057 0.000 1.062 72 Y HN 0.014 nan 8.280 nan 0.000 0.522 73 V N 2.119 122.065 119.914 0.053 0.000 2.599 73 V HA -0.110 4.014 4.120 0.007 0.000 0.300 73 V C 0.487 176.627 176.094 0.078 0.000 1.034 73 V CA -0.612 61.707 62.300 0.031 0.000 1.115 73 V CB 0.680 32.508 31.823 0.009 0.000 0.934 73 V HN 0.155 nan 8.190 nan 0.000 0.485 74 K N 4.046 124.453 120.400 0.012 0.000 2.383 74 K HA 0.175 4.500 4.320 0.007 0.000 0.286 74 K C -0.666 175.897 176.600 -0.061 0.000 1.051 74 K CA -0.189 56.122 56.287 0.040 0.000 0.974 74 K CB 0.080 32.604 32.500 0.039 0.000 0.968 74 K HN 0.789 nan 8.250 nan 0.000 0.475 75 H N 3.944 123.025 119.070 0.019 0.000 2.495 75 H HA 0.330 4.890 4.556 0.007 0.000 0.348 75 H C -2.004 173.326 175.328 0.004 0.000 1.113 75 H CA -1.598 54.446 56.048 -0.006 0.000 1.195 75 H CB 1.241 30.974 29.762 -0.049 0.000 1.521 75 H HN 0.603 nan 8.280 nan 0.000 0.509 76 P HA 0.077 nan 4.420 nan 0.000 0.272 76 P C 0.278 177.613 177.300 0.059 0.000 1.230 76 P CA -0.344 62.786 63.100 0.050 0.000 0.788 76 P CB 0.996 32.704 31.700 0.012 0.000 0.949 77 A N 1.761 124.616 122.820 0.059 0.000 2.019 77 A HA -0.175 4.149 4.320 0.007 0.000 0.219 77 A C 1.511 179.117 177.584 0.037 0.000 1.164 77 A CA 1.820 53.887 52.037 0.050 0.000 0.644 77 A CB -1.021 18.006 19.000 0.045 0.000 0.805 77 A HN 0.697 nan 8.150 nan 0.000 0.449 78 D N -0.818 119.612 120.400 0.050 0.000 2.340 78 D HA 0.087 4.731 4.640 0.007 0.000 0.220 78 D C 0.262 176.580 176.300 0.030 0.000 1.039 78 D CA 0.049 54.088 54.000 0.065 0.000 0.866 78 D CB -0.209 40.671 40.800 0.134 0.000 0.913 78 D HN 0.434 nan 8.370 nan 0.000 0.523 79 I N 1.502 122.043 120.570 -0.048 0.000 2.382 79 I HA 0.246 4.420 4.170 0.007 0.000 0.285 79 I C -2.413 173.603 176.117 -0.169 0.000 1.007 79 I CA -2.383 58.813 61.300 -0.173 0.000 1.142 79 I CB 1.896 39.691 38.000 -0.342 0.000 1.289 79 I HN -0.389 nan 8.210 nan 0.000 0.453 80 P HA -0.063 nan 4.420 nan 0.000 0.262 80 P C -0.561 176.571 177.300 -0.280 0.000 1.182 80 P CA 0.090 63.096 63.100 -0.156 0.000 0.761 80 P CB 0.470 32.110 31.700 -0.100 0.000 0.795 81 D N 2.653 122.876 120.400 -0.295 0.000 2.564 81 D HA 0.017 4.661 4.640 0.007 0.000 0.226 81 D C 0.848 176.970 176.300 -0.297 0.000 1.149 81 D CA -0.534 53.143 54.000 -0.538 0.000 0.994 81 D CB -0.324 40.209 40.800 -0.445 0.000 1.029 81 D HN 0.299 nan 8.370 nan 0.000 0.517 82 Y N 3.483 123.553 120.300 -0.384 0.000 2.114 82 Y HA -0.274 4.281 4.550 0.007 0.000 0.282 82 Y C 1.755 177.454 175.900 -0.335 0.000 1.165 82 Y CA 1.926 59.852 58.100 -0.290 0.000 1.148 82 Y CB 0.239 38.542 38.460 -0.261 0.000 0.972 82 Y HN 0.184 nan 8.280 nan 0.000 0.504 83 K N -0.000 120.129 120.400 -0.451 0.000 2.057 83 K HA -0.167 4.157 4.320 0.007 0.000 0.207 83 K C 2.100 178.549 176.600 -0.252 0.000 1.049 83 K CA 1.795 57.663 56.287 -0.697 0.000 0.931 83 K CB -0.156 31.818 32.500 -0.877 0.000 0.714 83 K HN 0.318 nan 8.250 nan 0.000 0.440 84 K N 0.809 121.111 120.400 -0.164 0.000 2.097 84 K HA -0.054 4.270 4.320 0.007 0.000 0.205 84 K C 2.050 178.703 176.600 0.089 0.000 1.050 84 K CA 0.939 57.243 56.287 0.028 0.000 0.938 84 K CB -0.096 32.356 32.500 -0.079 0.000 0.718 84 K HN 0.078 nan 8.250 nan 0.000 0.442 85 L N 1.352 122.538 121.223 -0.061 0.000 2.265 85 L HA -0.156 4.188 4.340 0.007 0.000 0.215 85 L C 2.494 179.306 176.870 -0.096 0.000 1.117 85 L CA 1.089 55.896 54.840 -0.056 0.000 0.782 85 L CB -0.559 41.448 42.059 -0.087 0.000 0.914 85 L HN 0.243 nan 8.230 nan 0.000 0.441 86 S N -0.633 114.931 115.700 -0.226 0.000 2.447 86 S HA -0.057 4.417 4.470 0.007 0.000 0.233 86 S C 0.694 175.109 174.600 -0.308 0.000 1.006 86 S CA 0.057 58.053 58.200 -0.339 0.000 0.957 86 S CB -0.527 62.369 63.200 -0.507 0.000 0.773 86 S HN 0.129 nan 8.310 nan 0.000 0.507 87 F N 2.836 122.806 119.950 0.034 0.000 2.406 87 F HA 0.372 4.902 4.527 0.007 0.000 0.327 87 F C -0.682 175.148 175.800 0.051 0.000 1.153 87 F CA -2.041 56.014 58.000 0.092 0.000 1.218 87 F CB 0.299 39.404 39.000 0.174 0.000 1.215 87 F HN -0.041 nan 8.300 nan 0.000 0.570 88 P HA -0.129 nan 4.420 nan 0.000 0.225 88 P C 1.096 178.511 177.300 0.192 0.000 1.156 88 P CA 1.097 64.374 63.100 0.295 0.000 0.787 88 P CB 0.102 31.899 31.700 0.162 0.000 0.802 89 E N 0.316 120.527 120.200 0.018 0.000 2.072 89 E HA 0.060 4.414 4.350 0.007 0.000 0.191 89 E C 1.039 177.536 176.600 -0.172 0.000 0.985 89 E CA 1.136 57.509 56.400 -0.044 0.000 0.801 89 E CB -0.254 29.409 29.700 -0.062 0.000 0.750 89 E HN 0.227 nan 8.360 nan 0.000 0.452 90 G N -0.665 107.838 108.800 -0.495 0.000 2.472 90 G HA2 -0.082 3.882 3.960 0.007 0.000 0.205 90 G HA3 -0.082 3.882 3.960 0.007 0.000 0.205 90 G C -0.619 174.069 174.900 -0.354 0.000 1.270 90 G CA -0.395 44.171 45.100 -0.891 0.000 0.974 90 G HN 0.462 nan 8.290 nan 0.000 0.542 91 F N -1.498 118.215 119.950 -0.396 0.000 2.713 91 F HA 0.893 5.423 4.527 0.007 0.000 0.311 91 F C -0.724 175.040 175.800 -0.061 0.000 1.141 91 F CA -1.429 56.448 58.000 -0.205 0.000 0.939 91 F CB 1.127 40.001 39.000 -0.209 0.000 1.325 91 F HN 0.653 nan 8.300 nan 0.000 0.453 92 K N 1.713 122.149 120.400 0.059 0.000 2.221 92 K HA 0.545 4.869 4.320 0.007 0.000 0.243 92 K C -1.574 175.152 176.600 0.210 0.000 0.968 92 K CA -0.763 55.478 56.287 -0.077 0.000 0.846 92 K CB 2.450 34.906 32.500 -0.074 0.000 1.141 92 K HN 0.828 nan 8.250 nan 0.000 0.434 93 W N 0.886 122.167 121.300 -0.032 0.000 3.032 93 W HA 0.535 5.199 4.660 0.007 0.000 0.335 93 W C -1.150 175.300 176.519 -0.116 0.000 1.154 93 W CA -0.636 56.712 57.345 0.005 0.000 1.204 93 W CB 1.007 30.567 29.460 0.168 0.000 1.416 93 W HN 0.520 nan 8.180 nan 0.000 0.521 94 E N 1.780 122.065 120.200 0.142 0.000 2.369 94 E HA 0.654 5.008 4.350 0.007 0.000 0.270 94 E C -1.354 175.294 176.600 0.080 0.000 0.909 94 E CA -1.226 55.168 56.400 -0.009 0.000 0.775 94 E CB 3.742 33.385 29.700 -0.095 0.000 1.270 94 E HN 0.442 nan 8.360 nan 0.000 0.445 95 R N 0.802 121.306 120.500 0.007 0.000 2.643 95 R HA 0.437 4.781 4.340 0.007 0.000 0.269 95 R C -1.986 174.222 176.300 -0.153 0.000 1.037 95 R CA -0.502 55.566 56.100 -0.053 0.000 0.894 95 R CB 1.710 32.041 30.300 0.051 0.000 1.238 95 R HN 0.312 nan 8.270 nan 0.000 0.459 96 V N 4.539 124.340 119.914 -0.189 0.000 2.459 96 V HA 0.511 4.635 4.120 0.007 0.000 0.295 96 V C -0.015 175.901 176.094 -0.296 0.000 1.029 96 V CA -0.622 61.554 62.300 -0.207 0.000 0.874 96 V CB 1.695 33.429 31.823 -0.149 0.000 0.985 96 V HN 0.717 nan 8.190 nan 0.000 0.438 97 M N 4.575 123.986 119.600 -0.315 0.000 2.181 97 M HA 0.488 4.972 4.480 0.007 0.000 0.323 97 M C -0.762 175.396 176.300 -0.238 0.000 1.004 97 M CA -0.385 54.666 55.300 -0.416 0.000 0.941 97 M CB 1.521 33.801 32.600 -0.533 0.000 1.579 97 M HN 0.538 nan 8.290 nan 0.000 0.427 98 N N 3.525 122.081 118.700 -0.240 0.000 2.469 98 N HA 0.424 5.168 4.740 0.007 0.000 0.253 98 N C -1.411 174.009 175.510 -0.150 0.000 0.970 98 N CA -0.086 52.899 53.050 -0.109 0.000 0.940 98 N CB 0.978 39.421 38.487 -0.073 0.000 1.128 98 N HN 0.393 nan 8.380 nan 0.000 0.503 99 F N 0.822 120.744 119.950 -0.047 0.000 2.375 99 F HA 0.150 4.681 4.527 0.006 0.000 0.333 99 F C 2.108 177.889 175.800 -0.031 0.000 1.104 99 F CA -0.739 57.230 58.000 -0.053 0.000 1.149 99 F CB 1.156 40.191 39.000 0.059 0.000 1.190 99 F HN 0.476 nan 8.300 nan 0.000 0.533 100 E N -0.120 120.143 120.200 0.106 0.000 2.265 100 E HA -0.203 4.151 4.350 0.007 0.000 0.196 100 E C 0.509 177.225 176.600 0.194 0.000 0.996 100 E CA 1.478 57.954 56.400 0.127 0.000 0.832 100 E CB -0.365 29.400 29.700 0.109 0.000 0.756 100 E HN 0.671 nan 8.360 nan 0.000 0.491 101 D N -0.458 120.131 120.400 0.314 0.000 2.342 101 D HA 0.131 4.775 4.640 0.007 0.000 0.221 101 D C 1.245 177.622 176.300 0.129 0.000 1.101 101 D CA 0.377 54.519 54.000 0.237 0.000 0.837 101 D CB 0.591 41.562 40.800 0.286 0.000 0.938 101 D HN 0.351 nan 8.370 nan 0.000 0.508 102 G N -0.733 108.122 108.800 0.091 0.000 2.218 102 G HA2 -0.156 3.809 3.960 0.007 0.000 0.216 102 G HA3 -0.156 3.809 3.960 0.007 0.000 0.216 102 G C 0.721 175.530 174.900 -0.152 0.000 0.994 102 G CA -0.165 44.928 45.100 -0.013 0.000 0.637 102 G HN 0.750 nan 8.290 nan 0.000 0.505 103 G N -0.383 108.244 108.800 -0.289 0.000 2.414 103 G HA2 0.533 4.497 3.960 0.007 0.000 0.236 103 G HA3 0.533 4.497 3.960 0.007 0.000 0.236 103 G C -0.214 174.429 174.900 -0.429 0.000 1.293 103 G CA 0.806 45.298 45.100 -1.012 0.000 0.869 103 G HN 1.167 nan 8.290 nan 0.000 0.556 104 V N 2.171 121.795 119.914 -0.483 0.000 2.760 104 V HA 0.499 4.623 4.120 0.007 0.000 0.309 104 V C -0.378 175.645 176.094 -0.120 0.000 1.077 104 V CA -0.671 61.548 62.300 -0.135 0.000 0.910 104 V CB 2.100 33.843 31.823 -0.133 0.000 1.008 104 V HN 0.621 nan 8.190 nan 0.000 0.424 105 V N 3.025 122.910 119.914 -0.049 0.000 2.656 105 V HA 0.738 4.862 4.120 0.007 0.000 0.307 105 V C 0.029 175.952 176.094 -0.285 0.000 1.051 105 V CA -0.441 61.725 62.300 -0.222 0.000 0.893 105 V CB 2.554 34.213 31.823 -0.275 0.000 0.999 105 V HN 1.041 nan 8.190 nan 0.000 0.426 106 T N 1.371 115.727 114.554 -0.330 0.000 2.885 106 T HA 0.876 5.230 4.350 0.007 0.000 0.285 106 T C -0.855 173.640 174.700 -0.343 0.000 1.019 106 T CA -0.720 61.212 62.100 -0.280 0.000 1.010 106 T CB 1.834 70.586 68.868 -0.194 0.000 1.022 106 T HN 0.409 nan 8.240 nan 0.000 0.466 107 V N 1.389 121.145 119.914 -0.263 0.000 2.789 107 V HA 0.790 4.914 4.120 0.007 0.000 0.311 107 V C -0.042 175.870 176.094 -0.304 0.000 1.073 107 V CA -0.793 61.355 62.300 -0.253 0.000 0.921 107 V CB 1.971 33.709 31.823 -0.142 0.000 1.009 107 V HN 1.176 nan 8.190 nan 0.000 0.426 108 T N 3.329 117.665 114.554 -0.364 0.000 2.886 108 T HA 0.582 4.936 4.350 0.007 0.000 0.292 108 T C -1.349 173.002 174.700 -0.582 0.000 1.012 108 T CA -0.354 61.492 62.100 -0.423 0.000 0.982 108 T CB 1.697 70.409 68.868 -0.259 0.000 1.018 108 T HN 0.763 nan 8.240 nan 0.000 0.451 109 Q N 3.058 122.390 119.800 -0.779 0.000 2.345 109 Q HA 0.382 4.726 4.340 0.007 0.000 0.275 109 Q C -2.042 173.593 176.000 -0.608 0.000 1.063 109 Q CA -0.549 54.728 55.803 -0.876 0.000 0.819 109 Q CB 2.493 30.142 28.738 -1.815 0.000 1.356 109 Q HN 0.858 nan 8.270 nan 0.000 0.418 110 D N 0.331 120.499 120.400 -0.386 0.000 2.375 110 D HA 0.502 5.146 4.640 0.007 0.000 0.247 110 D C -1.394 174.789 176.300 -0.196 0.000 1.061 110 D CA -0.125 53.715 54.000 -0.267 0.000 0.834 110 D CB 1.465 42.179 40.800 -0.144 0.000 1.247 110 D HN 0.281 nan 8.370 nan 0.000 0.489 111 S N 1.564 117.103 115.700 -0.269 0.000 2.552 111 S HA 0.641 5.115 4.470 0.007 0.000 0.314 111 S C -0.819 173.842 174.600 0.102 0.000 1.099 111 S CA -0.772 57.392 58.200 -0.059 0.000 1.070 111 S CB 1.238 64.152 63.200 -0.477 0.000 0.998 111 S HN 0.542 nan 8.310 nan 0.000 0.474 112 S N 2.560 118.456 115.700 0.327 0.000 2.811 112 S HA 0.872 5.346 4.470 0.007 0.000 0.311 112 S C -1.357 173.563 174.600 0.533 0.000 1.152 112 S CA -0.887 57.524 58.200 0.351 0.000 0.864 112 S CB 1.224 64.526 63.200 0.171 0.000 1.226 112 S HN 0.478 nan 8.310 nan 0.000 0.541 113 L N 0.643 122.102 121.223 0.394 0.000 2.406 113 L HA 0.590 4.934 4.340 0.007 0.000 0.272 113 L C -1.494 175.444 176.870 0.113 0.000 0.980 113 L CA -0.080 54.909 54.840 0.247 0.000 0.831 113 L CB 1.679 43.895 42.059 0.263 0.000 1.253 113 L HN 0.880 nan 8.230 nan 0.000 0.406 114 Q N 4.288 124.115 119.800 0.044 0.000 2.275 114 Q HA 0.388 4.733 4.340 0.007 0.000 0.266 114 Q C -1.140 174.854 176.000 -0.010 0.000 1.002 114 Q CA -0.726 55.094 55.803 0.028 0.000 0.761 114 Q CB 1.850 30.615 28.738 0.045 0.000 1.255 114 Q HN 0.675 nan 8.270 nan 0.000 0.446 115 D N 1.806 122.200 120.400 -0.011 0.000 2.708 115 D HA -0.211 4.433 4.640 0.007 0.000 0.236 115 D C 0.795 177.064 176.300 -0.052 0.000 1.146 115 D CA 1.776 55.763 54.000 -0.021 0.000 0.662 115 D CB -1.112 39.682 40.800 -0.009 0.000 1.059 115 D HN 1.147 nan 8.370 nan 0.000 0.428 116 G N -1.786 106.959 108.800 -0.090 0.000 2.162 116 G HA2 -0.345 3.619 3.960 0.007 0.000 0.260 116 G HA3 -0.345 3.619 3.960 0.007 0.000 0.260 116 G C 0.421 175.169 174.900 -0.253 0.000 0.976 116 G CA 0.399 45.404 45.100 -0.158 0.000 0.655 116 G HN 0.623 nan 8.290 nan 0.000 0.533 117 C N 0.515 119.688 119.300 -0.213 0.000 2.417 117 C HA 0.725 5.189 4.460 0.007 0.000 0.324 117 C C 0.447 175.317 174.990 -0.200 0.000 1.240 117 C CA -1.246 57.640 59.018 -0.219 0.000 1.632 117 C CB 0.306 27.997 27.740 -0.083 0.000 2.241 117 C HN 0.297 nan 8.230 nan 0.000 0.499 118 F N 3.847 123.747 119.950 -0.083 0.000 2.518 118 F HA 0.401 4.933 4.527 0.007 0.000 0.359 118 F C 0.650 176.361 175.800 -0.147 0.000 1.118 118 F CA -0.038 57.893 58.000 -0.116 0.000 1.287 118 F CB 0.306 39.181 39.000 -0.208 0.000 1.132 118 F HN 0.192 nan 8.300 nan 0.000 0.587 119 I N 4.400 125.076 120.570 0.176 0.000 2.439 119 I HA 0.214 4.388 4.170 0.007 0.000 0.285 119 I C -1.051 175.233 176.117 0.279 0.000 1.021 119 I CA -0.991 60.391 61.300 0.135 0.000 1.091 119 I CB 1.065 39.149 38.000 0.140 0.000 1.242 119 I HN 0.343 nan 8.210 nan 0.000 0.439 120 Y N 4.879 125.286 120.300 0.177 0.000 2.352 120 Y HA 0.517 5.071 4.550 0.007 0.000 0.339 120 Y C 0.133 176.082 175.900 0.081 0.000 0.992 120 Y CA -1.634 56.525 58.100 0.099 0.000 1.100 120 Y CB 1.681 40.217 38.460 0.127 0.000 1.192 120 Y HN 0.351 nan 8.280 nan 0.000 0.458 121 K N 2.866 123.355 120.400 0.148 0.000 2.426 121 K HA 0.744 5.068 4.320 0.007 0.000 0.254 121 K C -1.475 175.091 176.600 -0.058 0.000 0.936 121 K CA -0.748 55.575 56.287 0.060 0.000 0.801 121 K CB 2.469 34.982 32.500 0.021 0.000 1.139 121 K HN 0.314 nan 8.250 nan 0.000 0.424 122 V N 2.531 122.425 119.914 -0.032 0.000 2.656 122 V HA 0.446 4.570 4.120 0.007 0.000 0.307 122 V C -0.602 175.444 176.094 -0.081 0.000 1.051 122 V CA -1.006 61.218 62.300 -0.126 0.000 0.893 122 V CB 1.825 33.607 31.823 -0.067 0.000 0.999 122 V HN 0.662 nan 8.190 nan 0.000 0.426 123 K N 3.402 123.728 120.400 -0.123 0.000 2.316 123 K HA 0.709 5.034 4.320 0.007 0.000 0.251 123 K C -1.716 174.878 176.600 -0.009 0.000 0.934 123 K CA -0.608 55.640 56.287 -0.066 0.000 0.802 123 K CB 2.780 35.224 32.500 -0.094 0.000 1.171 123 K HN 0.575 nan 8.250 nan 0.000 0.426 124 F N 3.743 123.599 119.950 -0.157 0.000 2.573 124 F HA 0.502 5.033 4.527 0.006 0.000 0.316 124 F C -1.593 174.150 175.800 -0.095 0.000 1.148 124 F CA -0.732 57.202 58.000 -0.111 0.000 0.940 124 F CB 0.957 39.919 39.000 -0.064 0.000 1.214 124 F HN 0.356 nan 8.300 nan 0.000 0.448 125 I N 5.562 126.013 120.570 -0.198 0.000 2.439 125 I HA 0.534 4.708 4.170 0.007 0.000 0.285 125 I C -0.041 175.957 176.117 -0.198 0.000 1.021 125 I CA -0.786 60.462 61.300 -0.086 0.000 1.091 125 I CB 1.886 39.838 38.000 -0.081 0.000 1.242 125 I HN 0.795 nan 8.210 nan 0.000 0.439 126 G N 5.835 114.645 108.800 0.018 0.000 2.470 126 G HA2 0.694 4.658 3.960 0.007 0.000 0.320 126 G HA3 0.694 4.658 3.960 0.007 0.000 0.320 126 G C -0.804 174.194 174.900 0.163 0.000 1.245 126 G CA -0.503 44.673 45.100 0.126 0.000 0.935 126 G HN 0.492 nan 8.290 nan 0.000 0.476 127 V N 0.325 120.242 119.914 0.005 0.000 3.130 127 V HA 0.784 4.908 4.120 0.007 0.000 0.310 127 V C 0.418 176.368 176.094 -0.240 0.000 1.158 127 V CA -0.982 61.295 62.300 -0.039 0.000 1.029 127 V CB 1.824 33.613 31.823 -0.056 0.000 1.057 127 V HN 0.827 nan 8.190 nan 0.000 0.436 128 N N -0.349 118.274 118.700 -0.128 0.000 2.850 128 N HA -0.185 4.559 4.740 0.007 0.000 0.249 128 N C -0.752 174.618 175.510 -0.234 0.000 1.060 128 N CA 1.029 53.978 53.050 -0.169 0.000 0.825 128 N CB -1.592 36.784 38.487 -0.185 0.000 1.132 128 N HN 0.759 nan 8.380 nan 0.000 0.564 129 F N 1.167 121.083 119.950 -0.056 0.000 2.467 129 F HA 0.322 4.852 4.527 0.006 0.000 0.362 129 F C -1.259 174.516 175.800 -0.042 0.000 1.090 129 F CA -1.564 56.393 58.000 -0.072 0.000 1.202 129 F CB 0.283 39.202 39.000 -0.134 0.000 1.113 129 F HN -0.070 nan 8.300 nan 0.000 0.541 130 P HA -0.031 nan 4.420 nan 0.000 0.265 130 P C 0.615 177.954 177.300 0.065 0.000 1.193 130 P CA 0.232 63.378 63.100 0.076 0.000 0.765 130 P CB 0.727 32.461 31.700 0.057 0.000 0.823 131 S N 1.513 117.239 115.700 0.044 0.000 2.419 131 S HA -0.184 4.290 4.470 0.007 0.000 0.233 131 S C 1.080 175.682 174.600 0.004 0.000 1.016 131 S CA 1.487 59.704 58.200 0.028 0.000 0.974 131 S CB -0.718 62.498 63.200 0.026 0.000 0.786 131 S HN 0.560 nan 8.310 nan 0.000 0.492 132 D N 0.886 121.285 120.400 -0.002 0.000 2.368 132 D HA 0.297 4.941 4.640 0.007 0.000 0.218 132 D C 0.834 177.109 176.300 -0.042 0.000 1.112 132 D CA -0.034 53.954 54.000 -0.020 0.000 0.834 132 D CB -0.506 40.286 40.800 -0.012 0.000 0.953 132 D HN 0.426 nan 8.370 nan 0.000 0.505 133 G N 1.219 109.991 108.800 -0.045 0.000 2.580 133 G HA2 0.330 4.294 3.960 0.007 0.000 0.278 133 G HA3 0.330 4.294 3.960 0.007 0.000 0.278 133 G C -1.463 173.325 174.900 -0.187 0.000 1.212 133 G CA -1.141 43.898 45.100 -0.102 0.000 0.939 133 G HN -0.101 nan 8.290 nan 0.000 0.513 134 P HA -0.058 nan 4.420 nan 0.000 0.221 134 P C 1.865 178.985 177.300 -0.300 0.000 1.150 134 P CA 0.381 63.263 63.100 -0.364 0.000 0.800 134 P CB 0.146 31.498 31.700 -0.580 0.000 0.787 135 V N -0.108 119.619 119.914 -0.312 0.000 2.283 135 V HA -0.172 3.952 4.120 0.007 0.000 0.243 135 V C 2.535 178.507 176.094 -0.204 0.000 1.039 135 V CA 1.666 63.796 62.300 -0.284 0.000 1.016 135 V CB -1.061 30.432 31.823 -0.550 0.000 0.650 135 V HN 0.024 nan 8.190 nan 0.000 0.449 136 M N -0.517 118.984 119.600 -0.165 0.000 2.394 136 M HA -0.031 4.453 4.480 0.007 0.000 0.264 136 M C 1.789 178.041 176.300 -0.081 0.000 1.073 136 M CA 1.233 56.482 55.300 -0.085 0.000 1.111 136 M CB -0.903 31.674 32.600 -0.039 0.000 1.401 136 M HN 0.340 nan 8.290 nan 0.000 0.448 137 Q N 0.567 120.306 119.800 -0.102 0.000 2.280 137 Q HA 0.130 4.474 4.340 0.007 0.000 0.201 137 Q C -0.149 175.786 176.000 -0.110 0.000 0.890 137 Q CA 0.004 55.751 55.803 -0.093 0.000 0.947 137 Q CB 0.226 28.914 28.738 -0.083 0.000 1.081 137 Q HN 0.456 nan 8.270 nan 0.000 0.502 138 K N 0.785 121.103 120.400 -0.137 0.000 3.257 138 K HA -0.200 4.124 4.320 0.007 0.000 0.270 138 K C 0.070 176.588 176.600 -0.137 0.000 0.984 138 K CA 0.492 56.684 56.287 -0.160 0.000 0.739 138 K CB -0.992 31.404 32.500 -0.173 0.000 1.351 138 K HN 0.176 nan 8.250 nan 0.000 0.463 139 K N 0.195 120.511 120.400 -0.141 0.000 2.397 139 K HA 0.011 4.335 4.320 0.007 0.000 0.202 139 K C 0.649 177.184 176.600 -0.109 0.000 1.022 139 K CA 0.434 56.651 56.287 -0.117 0.000 1.141 139 K CB 0.670 33.096 32.500 -0.123 0.000 0.857 139 K HN 0.467 nan 8.250 nan 0.000 0.514 140 T N -0.758 113.724 114.554 -0.120 0.000 2.928 140 T HA 0.499 4.853 4.350 0.007 0.000 0.284 140 T C 0.263 174.910 174.700 -0.090 0.000 1.008 140 T CA -0.967 61.070 62.100 -0.106 0.000 1.057 140 T CB 1.165 69.958 68.868 -0.125 0.000 1.018 140 T HN 0.188 nan 8.240 nan 0.000 0.493 141 M N 0.260 119.819 119.600 -0.068 0.000 3.718 141 M HA 0.608 5.092 4.480 0.007 0.000 0.421 141 M C 0.138 176.438 176.300 0.001 0.000 1.795 141 M CA -0.522 54.767 55.300 -0.019 0.000 0.603 141 M CB 0.248 32.850 32.600 0.003 0.000 1.428 141 M HN 1.321 nan 8.290 nan 0.000 0.514 142 G N 0.236 109.008 108.800 -0.047 0.000 2.662 142 G HA2 -0.129 3.835 3.960 0.007 0.000 0.686 142 G HA3 -0.129 3.835 3.960 0.007 0.000 0.686 142 G C -1.466 173.404 174.900 -0.050 0.000 1.271 142 G CA -1.037 44.064 45.100 0.002 0.000 0.816 142 G HN 0.631 nan 8.290 nan 0.000 0.608 143 W N 0.831 122.221 121.300 0.151 0.000 2.313 143 W HA 0.568 5.231 4.660 0.006 0.000 0.328 143 W C 0.957 177.537 176.519 0.102 0.000 1.197 143 W CA -0.515 56.902 57.345 0.120 0.000 1.235 143 W CB 0.690 30.198 29.460 0.080 0.000 1.158 143 W HN 0.499 nan 8.180 nan 0.000 0.578 144 E N 3.340 123.755 120.200 0.359 0.000 2.404 144 E HA 0.069 4.423 4.350 0.007 0.000 0.261 144 E C -1.811 174.891 176.600 0.169 0.000 1.074 144 E CA -1.351 55.185 56.400 0.227 0.000 0.917 144 E CB -0.283 29.514 29.700 0.161 0.000 0.965 144 E HN 0.071 nan 8.360 nan 0.000 0.433 145 P HA -0.042 nan 4.420 nan 0.000 0.268 145 P C -0.447 176.843 177.300 -0.017 0.000 1.208 145 P CA 0.117 63.240 63.100 0.039 0.000 0.777 145 P CB 0.657 32.377 31.700 0.034 0.000 0.875 146 S N -0.035 115.618 115.700 -0.077 0.000 2.697 146 S HA 0.713 5.187 4.470 0.007 0.000 0.289 146 S C -0.907 173.619 174.600 -0.123 0.000 1.149 146 S CA -0.619 57.507 58.200 -0.124 0.000 0.850 146 S CB 1.449 64.507 63.200 -0.236 0.000 1.151 146 S HN 0.364 nan 8.310 nan 0.000 0.491 147 T N 1.224 115.708 114.554 -0.117 0.000 2.965 147 T HA 0.432 4.786 4.350 0.007 0.000 0.306 147 T C -1.146 173.518 174.700 -0.059 0.000 0.991 147 T CA -0.466 61.585 62.100 -0.082 0.000 1.001 147 T CB 1.295 70.118 68.868 -0.077 0.000 0.984 147 T HN 0.726 nan 8.240 nan 0.000 0.446 148 E N 2.493 122.634 120.200 -0.098 0.000 2.266 148 E HA 0.358 4.712 4.350 0.007 0.000 0.277 148 E C -0.230 176.269 176.600 -0.169 0.000 1.018 148 E CA -0.899 55.412 56.400 -0.149 0.000 0.840 148 E CB 0.774 30.346 29.700 -0.213 0.000 1.082 148 E HN 0.263 nan 8.360 nan 0.000 0.395 149 R N 5.139 125.498 120.500 -0.235 0.000 2.265 149 R HA 0.294 4.639 4.340 0.007 0.000 0.328 149 R C -1.549 174.455 176.300 -0.493 0.000 0.969 149 R CA -0.540 55.243 56.100 -0.528 0.000 0.832 149 R CB -0.105 30.022 30.300 -0.288 0.000 1.139 149 R HN 0.449 nan 8.270 nan 0.000 0.457 150 L N 5.630 126.426 121.223 -0.712 0.000 2.322 150 L HA 0.639 4.983 4.340 0.007 0.000 0.269 150 L C -0.784 175.866 176.870 -0.366 0.000 1.012 150 L CA -0.875 53.654 54.840 -0.518 0.000 0.815 150 L CB 1.389 43.090 42.059 -0.597 0.000 1.295 150 L HN 0.587 nan 8.230 nan 0.000 0.438 151 Y N -0.580 119.569 120.300 -0.252 0.000 2.604 151 Y HA 0.726 5.280 4.550 0.007 0.000 0.331 151 Y C -3.152 172.710 175.900 -0.063 0.000 1.158 151 Y CA -2.734 55.299 58.100 -0.113 0.000 1.056 151 Y CB 0.690 39.121 38.460 -0.049 0.000 1.330 151 Y HN 0.323 nan 8.280 nan 0.000 0.457 152 P HA 0.468 nan 4.420 nan 0.000 0.282 152 P C -1.211 176.121 177.300 0.054 0.000 1.249 152 P CA -0.280 62.775 63.100 -0.075 0.000 0.806 152 P CB 2.176 33.852 31.700 -0.040 0.000 0.984 153 R N 1.830 122.316 120.500 -0.023 0.000 2.579 153 R HA 0.243 4.587 4.340 0.007 0.000 0.260 153 R C -0.901 175.400 176.300 0.002 0.000 1.103 153 R CA -0.296 55.837 56.100 0.057 0.000 0.942 153 R CB 0.689 31.089 30.300 0.167 0.000 1.251 153 R HN 0.398 nan 8.270 nan 0.000 0.450 154 D N 2.576 122.986 120.400 0.016 0.000 2.945 154 D HA -0.158 4.487 4.640 0.007 0.000 0.225 154 D C 0.678 176.977 176.300 -0.001 0.000 1.158 154 D CA 2.609 56.614 54.000 0.007 0.000 0.805 154 D CB -0.968 39.836 40.800 0.007 0.000 1.098 154 D HN 1.115 nan 8.370 nan 0.000 0.426 155 G N -2.261 106.534 108.800 -0.009 0.000 2.162 155 G HA2 -0.159 3.805 3.960 0.007 0.000 0.260 155 G HA3 -0.159 3.805 3.960 0.007 0.000 0.260 155 G C 0.534 175.426 174.900 -0.014 0.000 0.976 155 G CA 1.174 46.271 45.100 -0.004 0.000 0.655 155 G HN 1.497 nan 8.290 nan 0.000 0.533 156 V N -3.227 116.648 119.914 -0.065 0.000 3.156 156 V HA 0.938 5.062 4.120 0.007 0.000 0.311 156 V C -0.109 175.815 176.094 -0.284 0.000 1.208 156 V CA -1.313 60.922 62.300 -0.109 0.000 1.063 156 V CB 2.006 33.832 31.823 0.005 0.000 1.098 156 V HN 0.895 nan 8.190 nan 0.000 0.452 157 L N 1.513 122.528 121.223 -0.346 0.000 2.307 157 L HA 0.720 5.064 4.340 0.007 0.000 0.284 157 L C -0.261 176.496 176.870 -0.188 0.000 1.023 157 L CA -0.043 54.586 54.840 -0.352 0.000 0.810 157 L CB 1.082 42.865 42.059 -0.460 0.000 1.231 157 L HN 0.875 nan 8.230 nan 0.000 0.423 158 K N 3.313 123.441 120.400 -0.454 0.000 2.395 158 K HA 0.917 5.241 4.320 0.007 0.000 0.247 158 K C -0.793 175.488 176.600 -0.532 0.000 0.973 158 K CA -1.002 54.974 56.287 -0.519 0.000 0.828 158 K CB 2.207 34.320 32.500 -0.646 0.000 1.272 158 K HN 0.786 nan 8.250 nan 0.000 0.439 159 G N 1.125 109.760 108.800 -0.274 0.000 2.718 159 G HA2 0.523 4.487 3.960 0.007 0.000 0.295 159 G HA3 0.523 4.487 3.960 0.007 0.000 0.295 159 G C -1.619 173.223 174.900 -0.097 0.000 1.421 159 G CA -0.476 44.526 45.100 -0.163 0.000 0.902 159 G HN 0.414 nan 8.290 nan 0.000 0.501 160 E N -0.498 119.651 120.200 -0.084 0.000 2.343 160 E HA 0.747 5.102 4.350 0.007 0.000 0.270 160 E C -0.623 175.881 176.600 -0.160 0.000 0.895 160 E CA -0.596 55.742 56.400 -0.103 0.000 0.767 160 E CB 2.809 32.449 29.700 -0.101 0.000 1.248 160 E HN 0.530 nan 8.360 nan 0.000 0.440 161 I N 0.559 121.006 120.570 -0.204 0.000 2.656 161 I HA 0.333 4.507 4.170 0.007 0.000 0.292 161 I C -0.961 174.961 176.117 -0.326 0.000 1.144 161 I CA -0.892 60.254 61.300 -0.257 0.000 1.038 161 I CB 1.942 39.735 38.000 -0.345 0.000 1.244 161 I HN 0.460 nan 8.210 nan 0.000 0.420 162 H N 4.843 123.849 119.070 -0.106 0.000 2.820 162 H HA 0.378 4.940 4.556 0.010 0.000 0.278 162 H C -0.635 174.613 175.328 -0.132 0.000 1.142 162 H CA -0.269 55.724 56.048 -0.091 0.000 1.346 162 H CB 0.778 30.505 29.762 -0.058 0.000 1.438 162 H HN 0.351 nan 8.280 nan 0.000 0.473 163 K N 1.690 122.051 120.400 -0.065 0.000 2.168 163 K HA 0.848 5.172 4.320 0.007 0.000 0.239 163 K C -0.756 175.929 176.600 0.141 0.000 0.999 163 K CA -1.108 55.136 56.287 -0.070 0.000 0.900 163 K CB 1.836 34.078 32.500 -0.430 0.000 1.111 163 K HN 0.540 nan 8.250 nan 0.000 0.452 164 A N 1.563 124.558 122.820 0.291 0.000 2.488 164 A HA 0.453 4.777 4.320 0.007 0.000 0.295 164 A C -1.385 176.397 177.584 0.330 0.000 1.045 164 A CA -0.728 51.470 52.037 0.268 0.000 0.703 164 A CB 0.736 19.806 19.000 0.116 0.000 1.271 164 A HN 0.571 nan 8.150 nan 0.000 0.400 165 L N 2.324 123.626 121.223 0.133 0.000 2.292 165 L HA 0.355 4.699 4.340 0.007 0.000 0.284 165 L C 0.311 177.248 176.870 0.113 0.000 1.065 165 L CA -0.421 54.379 54.840 -0.067 0.000 0.806 165 L CB 1.404 43.350 42.059 -0.187 0.000 1.175 165 L HN 0.694 nan 8.230 nan 0.000 0.431 166 K N 4.037 124.464 120.400 0.045 0.000 2.298 166 K HA 0.403 4.727 4.320 0.007 0.000 0.280 166 K C -0.732 175.830 176.600 -0.062 0.000 1.032 166 K CA -0.307 55.954 56.287 -0.042 0.000 0.958 166 K CB 0.901 33.385 32.500 -0.027 0.000 0.978 166 K HN 0.424 nan 8.250 nan 0.000 0.472 167 L N 3.461 124.625 121.223 -0.098 0.000 2.334 167 L HA 0.177 4.521 4.340 0.007 0.000 0.277 167 L C 1.423 178.252 176.870 -0.068 0.000 1.075 167 L CA -0.332 54.467 54.840 -0.068 0.000 0.804 167 L CB 1.113 43.139 42.059 -0.056 0.000 1.174 167 L HN 0.621 nan 8.230 nan 0.000 0.438 168 K N 0.673 121.040 120.400 -0.055 0.000 2.113 168 K HA -0.154 4.171 4.320 0.007 0.000 0.208 168 K C 0.230 176.809 176.600 -0.035 0.000 1.047 168 K CA 1.396 57.660 56.287 -0.038 0.000 0.928 168 K CB 0.089 32.569 32.500 -0.033 0.000 0.716 168 K HN 0.573 nan 8.250 nan 0.000 0.446 169 D N -0.401 119.976 120.400 -0.039 0.000 2.427 169 D HA 0.179 4.823 4.640 0.007 0.000 0.224 169 D C 0.047 176.325 176.300 -0.036 0.000 1.157 169 D CA 0.308 54.289 54.000 -0.031 0.000 0.828 169 D CB 0.700 41.485 40.800 -0.025 0.000 0.974 169 D HN 0.322 nan 8.370 nan 0.000 0.498 170 G N -0.601 108.165 108.800 -0.056 0.000 2.629 170 G HA2 0.430 4.394 3.960 0.007 0.000 0.686 170 G HA3 0.430 4.394 3.960 0.007 0.000 0.686 170 G C 0.228 175.071 174.900 -0.095 0.000 1.232 170 G CA -0.433 44.621 45.100 -0.076 0.000 0.803 170 G HN 0.746 nan 8.290 nan 0.000 0.638 171 G N 0.024 108.729 108.800 -0.158 0.000 2.685 171 G HA2 0.395 4.359 3.960 0.007 0.000 0.387 171 G HA3 0.395 4.359 3.960 0.007 0.000 0.387 171 G C -0.547 174.162 174.900 -0.317 0.000 1.324 171 G CA 0.589 45.605 45.100 -0.140 0.000 0.878 171 G HN 2.076 nan 8.290 nan 0.000 0.527 172 H N -1.693 117.429 119.070 0.086 0.000 2.821 172 H HA 0.646 5.205 4.556 0.005 0.000 0.373 172 H C -1.114 174.333 175.328 0.198 0.000 1.165 172 H CA -0.440 55.679 56.048 0.118 0.000 1.154 172 H CB 2.007 31.826 29.762 0.094 0.000 1.765 172 H HN 0.759 nan 8.280 nan 0.000 0.549 173 Y N 2.569 122.982 120.300 0.189 0.000 2.326 173 Y HA 0.424 4.977 4.550 0.005 0.000 0.331 173 Y C -1.748 174.276 175.900 0.207 0.000 0.962 173 Y CA -1.132 57.069 58.100 0.167 0.000 1.167 173 Y CB 0.539 39.075 38.460 0.127 0.000 1.148 173 Y HN 0.486 nan 8.280 nan 0.000 0.463 174 L N 6.804 127.999 121.223 -0.047 0.000 2.334 174 L HA 0.770 5.114 4.340 0.007 0.000 0.277 174 L C -0.843 175.910 176.870 -0.196 0.000 1.075 174 L CA -1.178 53.629 54.840 -0.056 0.000 0.804 174 L CB 1.401 43.473 42.059 0.022 0.000 1.174 174 L HN 0.383 nan 8.230 nan 0.000 0.438 175 V N 1.496 121.357 119.914 -0.089 0.000 2.733 175 V HA 0.304 4.428 4.120 0.007 0.000 0.306 175 V C -0.491 175.593 176.094 -0.017 0.000 1.084 175 V CA -0.710 61.471 62.300 -0.199 0.000 0.905 175 V CB 2.000 33.687 31.823 -0.227 0.000 1.010 175 V HN 0.763 nan 8.190 nan 0.000 0.424 176 E N 3.193 123.365 120.200 -0.048 0.000 2.174 176 E HA 0.527 4.881 4.350 0.007 0.000 0.282 176 E C -1.743 174.900 176.600 0.071 0.000 0.992 176 E CA -0.533 55.862 56.400 -0.007 0.000 0.803 176 E CB 1.038 30.712 29.700 -0.045 0.000 1.090 176 E HN 0.470 nan 8.360 nan 0.000 0.396 177 F N 3.155 122.950 119.950 -0.259 0.000 2.421 177 F HA 0.399 4.930 4.527 0.007 0.000 0.337 177 F C 0.193 175.863 175.800 -0.216 0.000 1.105 177 F CA -0.762 57.093 58.000 -0.241 0.000 1.049 177 F CB 1.493 40.336 39.000 -0.262 0.000 1.139 177 F HN 0.242 nan 8.300 nan 0.000 0.479 178 K N 2.490 122.850 120.400 -0.067 0.000 2.413 178 K HA 0.625 4.949 4.320 0.007 0.000 0.257 178 K C -0.988 175.525 176.600 -0.145 0.000 0.946 178 K CA -0.595 55.635 56.287 -0.095 0.000 0.823 178 K CB 2.080 34.525 32.500 -0.092 0.000 1.109 178 K HN 0.515 nan 8.250 nan 0.000 0.427 179 S N 2.256 117.836 115.700 -0.200 0.000 2.566 179 S HA 0.631 5.105 4.470 0.007 0.000 0.298 179 S C -0.662 173.626 174.600 -0.519 0.000 1.083 179 S CA -0.790 57.186 58.200 -0.374 0.000 0.978 179 S CB 1.118 63.995 63.200 -0.537 0.000 1.073 179 S HN 0.380 nan 8.310 nan 0.000 0.491 180 I N 1.943 122.183 120.570 -0.550 0.000 2.533 180 I HA 0.415 4.589 4.170 0.007 0.000 0.290 180 I C -1.630 174.241 176.117 -0.410 0.000 1.056 180 I CA -0.437 60.616 61.300 -0.413 0.000 1.057 180 I CB 1.305 39.201 38.000 -0.173 0.000 1.240 180 I HN 0.525 nan 8.210 nan 0.000 0.423 181 Y N 5.888 126.245 120.300 0.094 0.000 2.328 181 Y HA 0.703 5.257 4.550 0.006 0.000 0.336 181 Y C -0.264 175.819 175.900 0.304 0.000 0.960 181 Y CA -0.886 57.364 58.100 0.250 0.000 1.134 181 Y CB 1.636 40.187 38.460 0.151 0.000 1.166 181 Y HN 0.369 nan 8.280 nan 0.000 0.464 182 M N 3.606 123.480 119.600 0.457 0.000 2.006 182 M HA 0.568 5.052 4.480 0.007 0.000 0.314 182 M C -0.210 176.240 176.300 0.249 0.000 0.926 182 M CA -0.583 54.905 55.300 0.314 0.000 0.906 182 M CB 1.264 33.963 32.600 0.164 0.000 1.422 182 M HN 0.788 nan 8.290 nan 0.000 0.397 183 A N 2.450 125.348 122.820 0.130 0.000 2.466 183 A HA 0.221 4.545 4.320 0.007 0.000 0.238 183 A C 0.830 178.392 177.584 -0.037 0.000 1.074 183 A CA -0.007 51.950 52.037 -0.133 0.000 0.774 183 A CB 0.466 19.114 19.000 -0.586 0.000 1.015 183 A HN 0.908 nan 8.150 nan 0.000 0.498 184 K N 0.060 120.416 120.400 -0.074 0.000 2.288 184 K HA -0.003 4.321 4.320 0.007 0.000 0.201 184 K C 0.174 176.751 176.600 -0.040 0.000 1.048 184 K CA 0.937 57.196 56.287 -0.048 0.000 0.956 184 K CB 0.040 32.501 32.500 -0.065 0.000 0.746 184 K HN 0.439 nan 8.250 nan 0.000 0.461 185 K N 0.210 120.574 120.400 -0.060 0.000 2.395 185 K HA 0.278 4.602 4.320 0.007 0.000 0.247 185 K C -2.727 173.862 176.600 -0.018 0.000 0.973 185 K CA -2.344 53.923 56.287 -0.033 0.000 0.828 185 K CB 1.348 33.826 32.500 -0.037 0.000 1.272 185 K HN -0.328 nan 8.250 nan 0.000 0.439 186 P HA 0.022 nan 4.420 nan 0.000 0.235 186 P C 0.246 177.583 177.300 0.062 0.000 1.765 186 P CA -0.344 62.793 63.100 0.063 0.000 1.034 186 P CB -0.306 31.425 31.700 0.052 0.000 1.984 187 V N -0.923 119.011 119.914 0.033 0.000 3.376 187 V HA 0.133 4.257 4.120 0.007 0.000 0.303 187 V C 0.652 176.833 176.094 0.145 0.000 1.100 187 V CA -0.765 61.548 62.300 0.022 0.000 1.126 187 V CB 0.164 31.928 31.823 -0.099 0.000 1.085 187 V HN 0.211 nan 8.190 nan 0.000 0.480 188 Q N 0.705 120.563 119.800 0.096 0.000 2.330 188 Q HA 0.377 4.721 4.340 0.007 0.000 0.279 188 Q C -0.832 175.247 176.000 0.133 0.000 1.024 188 Q CA -0.130 55.725 55.803 0.087 0.000 0.900 188 Q CB 0.632 29.389 28.738 0.032 0.000 1.221 188 Q HN 0.742 nan 8.270 nan 0.000 0.396 189 L N 6.453 127.692 121.223 0.027 0.000 2.343 189 L HA 0.537 4.881 4.340 0.007 0.000 0.275 189 L C -1.832 174.980 176.870 -0.097 0.000 1.056 189 L CA -2.018 52.755 54.840 -0.110 0.000 0.804 189 L CB 1.108 43.058 42.059 -0.182 0.000 1.203 189 L HN 0.699 nan 8.230 nan 0.000 0.440 190 P HA 0.227 nan 4.420 nan 0.000 0.282 190 P C -0.324 176.948 177.300 -0.046 0.000 1.287 190 P CA -0.344 62.662 63.100 -0.156 0.000 0.792 190 P CB 0.879 32.360 31.700 -0.365 0.000 1.163 191 G N -1.329 107.481 108.800 0.017 0.000 2.695 191 G HA2 0.210 4.174 3.960 0.007 0.000 0.213 191 G HA3 0.210 4.174 3.960 0.007 0.000 0.213 191 G C -1.094 173.956 174.900 0.250 0.000 1.406 191 G CA -0.528 44.651 45.100 0.132 0.000 1.049 191 G HN 0.463 nan 8.290 nan 0.000 0.573 192 Y N 1.212 121.604 120.300 0.153 0.000 2.496 192 Y HA 0.439 4.993 4.550 0.006 0.000 0.334 192 Y C -0.118 175.909 175.900 0.213 0.000 1.080 192 Y CA 0.169 58.356 58.100 0.145 0.000 1.355 192 Y CB -0.007 38.504 38.460 0.085 0.000 1.193 192 Y HN 0.536 nan 8.280 nan 0.000 0.523 193 Y N 3.143 123.273 120.300 -0.283 0.000 2.764 193 Y HA 0.630 5.184 4.550 0.007 0.000 0.331 193 Y C -2.475 173.111 175.900 -0.523 0.000 1.280 193 Y CA -2.352 55.633 58.100 -0.192 0.000 1.065 193 Y CB 0.769 39.194 38.460 -0.059 0.000 1.319 193 Y HN 0.381 nan 8.280 nan 0.000 0.453 194 Y N 0.166 120.295 120.300 -0.285 0.000 2.499 194 Y HA 0.725 5.279 4.550 0.007 0.000 0.347 194 Y C -0.934 174.704 175.900 -0.436 0.000 0.987 194 Y CA -1.318 56.550 58.100 -0.386 0.000 1.044 194 Y CB 2.553 40.911 38.460 -0.170 0.000 1.245 194 Y HN 0.549 nan 8.280 nan 0.000 0.461 195 V N 3.043 122.804 119.914 -0.256 0.000 2.483 195 V HA 0.285 4.409 4.120 0.007 0.000 0.297 195 V C -0.987 175.022 176.094 -0.142 0.000 1.027 195 V CA -0.999 61.167 62.300 -0.223 0.000 0.855 195 V CB 1.498 33.143 31.823 -0.296 0.000 0.995 195 V HN 0.680 nan 8.190 nan 0.000 0.424 196 D N 3.028 123.362 120.400 -0.111 0.000 2.264 196 D HA 0.594 5.238 4.640 0.007 0.000 0.250 196 D C -0.216 176.024 176.300 -0.099 0.000 1.113 196 D CA 0.170 54.112 54.000 -0.097 0.000 0.871 196 D CB 1.886 42.641 40.800 -0.075 0.000 1.167 196 D HN 0.511 nan 8.370 nan 0.000 0.447 197 S N 1.416 117.054 115.700 -0.102 0.000 2.569 197 S HA 0.550 5.024 4.470 0.007 0.000 0.280 197 S C -0.535 174.031 174.600 -0.057 0.000 1.111 197 S CA -0.928 57.215 58.200 -0.096 0.000 0.887 197 S CB 2.637 65.747 63.200 -0.150 0.000 1.095 197 S HN 0.365 nan 8.310 nan 0.000 0.476 198 K N 1.984 122.375 120.400 -0.014 0.000 2.601 198 K HA 0.535 4.859 4.320 0.007 0.000 0.249 198 K C -2.053 174.599 176.600 0.088 0.000 0.966 198 K CA -0.640 55.677 56.287 0.050 0.000 0.827 198 K CB 1.074 33.629 32.500 0.091 0.000 1.178 198 K HN 0.472 nan 8.250 nan 0.000 0.437 199 L N 3.935 125.227 121.223 0.115 0.000 2.313 199 L HA 0.561 4.905 4.340 0.007 0.000 0.283 199 L C -1.505 175.532 176.870 0.279 0.000 1.013 199 L CA 0.088 55.033 54.840 0.174 0.000 0.816 199 L CB 1.458 43.599 42.059 0.136 0.000 1.236 199 L HN 0.602 nan 8.230 nan 0.000 0.419 200 D N 5.744 126.326 120.400 0.303 0.000 2.498 200 D HA 0.368 5.012 4.640 0.007 0.000 0.247 200 D C -0.453 176.026 176.300 0.298 0.000 1.070 200 D CA -0.224 53.952 54.000 0.292 0.000 0.842 200 D CB 2.468 43.425 40.800 0.261 0.000 1.361 200 D HN 0.288 nan 8.370 nan 0.000 0.484 201 I N 2.264 123.003 120.570 0.282 0.000 2.363 201 I HA 0.028 4.202 4.170 0.007 0.000 0.292 201 I C 1.892 178.120 176.117 0.183 0.000 1.075 201 I CA 0.072 61.523 61.300 0.251 0.000 1.333 201 I CB 0.270 38.429 38.000 0.266 0.000 1.415 201 I HN 0.401 nan 8.210 nan 0.000 0.502 202 T N 1.222 115.861 114.554 0.142 0.000 3.051 202 T HA 0.130 4.484 4.350 0.007 0.000 0.255 202 T C 0.652 175.368 174.700 0.028 0.000 1.085 202 T CA 0.369 62.518 62.100 0.082 0.000 1.109 202 T CB 0.159 69.073 68.868 0.076 0.000 0.921 202 T HN 0.638 nan 8.240 nan 0.000 0.488 203 S N 0.439 116.148 115.700 0.014 0.000 2.611 203 S HA 0.582 5.057 4.470 0.007 0.000 0.270 203 S C -1.520 173.009 174.600 -0.117 0.000 1.131 203 S CA -1.025 57.117 58.200 -0.096 0.000 0.826 203 S CB 1.534 64.660 63.200 -0.124 0.000 1.095 203 S HN 1.001 nan 8.310 nan 0.000 0.461 204 H N -0.945 117.951 119.070 -0.291 0.000 3.024 204 H HA 0.684 5.244 4.556 0.007 0.000 0.324 204 H C -0.827 174.249 175.328 -0.420 0.000 1.347 204 H CA -0.841 54.933 56.048 -0.456 0.000 1.182 204 H CB 0.003 29.285 29.762 -0.798 0.000 1.889 204 H HN 0.765 nan 8.280 nan 0.000 0.528 205 N N 0.303 118.814 118.700 -0.316 0.000 2.379 205 N HA 0.042 4.786 4.740 0.007 0.000 0.260 205 N C 0.931 176.324 175.510 -0.196 0.000 1.254 205 N CA -0.262 52.635 53.050 -0.255 0.000 0.958 205 N CB 0.670 39.055 38.487 -0.170 0.000 1.208 205 N HN 0.894 nan 8.380 nan 0.000 0.532 206 E N -0.874 119.248 120.200 -0.130 0.000 2.118 206 E HA -0.220 4.134 4.350 0.007 0.000 0.195 206 E C 0.240 176.848 176.600 0.014 0.000 0.992 206 E CA 1.813 58.181 56.400 -0.054 0.000 0.804 206 E CB -0.306 29.369 29.700 -0.042 0.000 0.741 206 E HN 0.773 nan 8.360 nan 0.000 0.458 207 D N -1.868 118.532 120.400 -0.001 0.000 2.368 207 D HA -0.085 4.559 4.640 0.007 0.000 0.218 207 D C -0.348 176.026 176.300 0.123 0.000 1.112 207 D CA -0.535 53.501 54.000 0.060 0.000 0.834 207 D CB -0.704 40.104 40.800 0.013 0.000 0.953 207 D HN 0.240 nan 8.370 nan 0.000 0.505 208 Y N 0.149 120.389 120.300 -0.100 0.000 3.589 208 Y HA -0.298 4.256 4.550 0.007 0.000 0.218 208 Y C 1.592 177.355 175.900 -0.228 0.000 1.234 208 Y CA 0.975 58.937 58.100 -0.229 0.000 1.576 208 Y CB -2.566 35.750 38.460 -0.240 0.000 1.487 208 Y HN 0.323 nan 8.280 nan 0.000 0.616 209 T N -3.182 111.331 114.554 -0.068 0.000 3.065 209 T HA 0.350 4.704 4.350 0.007 0.000 0.252 209 T C 0.467 175.106 174.700 -0.102 0.000 1.099 209 T CA 0.577 62.652 62.100 -0.041 0.000 1.063 209 T CB 0.503 69.367 68.868 -0.007 0.000 0.948 209 T HN 0.304 nan 8.240 nan 0.000 0.506 210 I N 1.469 121.924 120.570 -0.191 0.000 2.512 210 I HA 0.577 4.751 4.170 0.007 0.000 0.287 210 I C -1.369 174.557 176.117 -0.318 0.000 1.069 210 I CA -1.261 59.915 61.300 -0.207 0.000 1.056 210 I CB 2.629 40.546 38.000 -0.138 0.000 1.229 210 I HN -0.130 nan 8.210 nan 0.000 0.429 211 V N 5.055 124.743 119.914 -0.376 0.000 2.808 211 V HA 0.437 4.561 4.120 0.007 0.000 0.308 211 V C -0.617 175.352 176.094 -0.208 0.000 1.099 211 V CA -0.701 61.340 62.300 -0.433 0.000 0.920 211 V CB 2.474 33.683 31.823 -1.023 0.000 1.014 211 V HN 0.674 nan 8.190 nan 0.000 0.425 212 E N 2.803 122.942 120.200 -0.102 0.000 2.212 212 E HA 0.666 5.020 4.350 0.007 0.000 0.268 212 E C -1.248 175.410 176.600 0.096 0.000 0.902 212 E CA -0.751 55.649 56.400 -0.001 0.000 0.779 212 E CB 2.562 32.258 29.700 -0.006 0.000 1.172 212 E HN 0.656 nan 8.360 nan 0.000 0.409 213 Q N 1.424 121.321 119.800 0.162 0.000 2.433 213 Q HA 0.476 4.820 4.340 0.007 0.000 0.279 213 Q C -1.538 174.620 176.000 0.264 0.000 1.105 213 Q CA -1.021 54.931 55.803 0.247 0.000 0.815 213 Q CB 2.698 31.631 28.738 0.325 0.000 1.403 213 Q HN 0.546 nan 8.270 nan 0.000 0.435 214 Y N 0.125 120.508 120.300 0.140 0.000 2.477 214 Y HA 0.445 4.999 4.550 0.006 0.000 0.347 214 Y C -1.391 174.575 175.900 0.110 0.000 0.981 214 Y CA -0.510 57.654 58.100 0.106 0.000 1.033 214 Y CB 2.041 40.551 38.460 0.083 0.000 1.245 214 Y HN 0.678 nan 8.280 nan 0.000 0.455 215 E N 5.731 125.570 120.200 -0.601 0.000 2.292 215 E HA 0.382 4.736 4.350 0.007 0.000 0.272 215 E C -1.681 174.570 176.600 -0.582 0.000 0.881 215 E CA -1.103 55.066 56.400 -0.385 0.000 0.754 215 E CB 1.760 31.360 29.700 -0.167 0.000 1.201 215 E HN 0.796 nan 8.360 nan 0.000 0.425 216 R N 2.451 122.810 120.500 -0.235 0.000 2.445 216 R HA 0.769 5.113 4.340 0.007 0.000 0.308 216 R C -1.769 174.496 176.300 -0.060 0.000 0.961 216 R CA -0.344 55.700 56.100 -0.095 0.000 0.862 216 R CB 1.655 32.012 30.300 0.094 0.000 1.144 216 R HN 0.439 nan 8.270 nan 0.000 0.447 217 A N 3.907 126.695 122.820 -0.054 0.000 2.517 217 A HA 0.472 4.796 4.320 0.007 0.000 0.297 217 A C -1.549 175.995 177.584 -0.067 0.000 1.050 217 A CA -0.748 51.247 52.037 -0.070 0.000 0.694 217 A CB 1.750 20.695 19.000 -0.092 0.000 1.277 217 A HN 0.806 nan 8.150 nan 0.000 0.400 218 E N 0.874 121.019 120.200 -0.092 0.000 2.290 218 E HA 0.528 4.882 4.350 0.007 0.000 0.274 218 E C -0.130 176.371 176.600 -0.165 0.000 0.889 218 E CA -0.801 55.531 56.400 -0.114 0.000 0.760 218 E CB 2.376 32.042 29.700 -0.056 0.000 1.206 218 E HN 0.859 nan 8.360 nan 0.000 0.419 219 G N 2.048 110.676 108.800 -0.287 0.000 2.425 219 G HA2 0.702 4.666 3.960 0.007 0.000 0.302 219 G HA3 0.702 4.666 3.960 0.007 0.000 0.302 219 G C -0.462 174.392 174.900 -0.077 0.000 1.159 219 G CA -0.395 44.581 45.100 -0.207 0.000 0.865 219 G HN 0.558 nan 8.290 nan 0.000 0.515 220 R N -0.150 120.393 120.500 0.072 0.000 2.728 220 R HA 0.308 4.652 4.340 0.007 0.000 0.274 220 R C -1.202 175.162 176.300 0.108 0.000 1.032 220 R CA -1.044 55.065 56.100 0.016 0.000 0.866 220 R CB 0.773 31.089 30.300 0.026 0.000 1.263 220 R HN 0.509 nan 8.270 nan 0.000 0.475 221 H N 0.680 119.887 119.070 0.227 0.000 2.671 221 H HA 0.075 4.635 4.556 0.007 0.000 0.372 221 H C 0.039 175.545 175.328 0.295 0.000 1.227 221 H CA 0.048 56.273 56.048 0.294 0.000 1.426 221 H CB 0.460 30.354 29.762 0.219 0.000 1.480 221 H HN 0.431 nan 8.280 nan 0.000 0.611 222 H N 1.689 121.021 119.070 0.437 0.000 3.038 222 H HA -0.096 4.463 4.556 0.006 0.000 0.338 222 H C 1.075 176.456 175.328 0.088 0.000 1.041 222 H CA 0.236 56.375 56.048 0.152 0.000 1.394 222 H CB 0.653 30.534 29.762 0.198 0.000 1.357 222 H HN 0.487 nan 8.280 nan 0.000 0.600 223 L N 4.669 125.698 121.223 -0.322 0.000 2.353 223 L HA -0.167 4.177 4.340 0.007 0.000 0.220 223 L C 1.910 178.968 176.870 0.313 0.000 1.133 223 L CA 0.941 55.746 54.840 -0.058 0.000 0.798 223 L CB -0.273 41.666 42.059 -0.200 0.000 0.922 223 L HN 0.611 nan 8.230 nan 0.000 0.445 224 F N -0.669 119.475 119.950 0.322 0.000 2.765 224 F HA 0.145 4.675 4.527 0.005 0.000 0.302 224 F C 1.172 177.067 175.800 0.157 0.000 1.111 224 F CA -0.689 57.451 58.000 0.233 0.000 1.359 224 F CB 0.399 39.548 39.000 0.248 0.000 1.097 224 F HN -0.001 nan 8.300 nan 0.000 0.577 225 L N 0.000 121.438 121.223 0.358 0.000 2.949 225 L HA 0.000 4.344 4.340 0.007 0.000 0.249 225 L CA 0.000 54.951 54.840 0.184 0.000 0.813 225 L CB 0.000 42.151 42.059 0.153 0.000 0.961 225 L HN 0.000 nan 8.230 nan 0.000 0.502