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 2wdj_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 AR 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 0.000 177.555 177.584 -0.048 0.000 1.274 2 A CA 0.000 52.015 52.037 -0.036 0.000 0.836 2 A CB 0.000 18.975 19.000 -0.042 0.000 0.831 3 V N 1.077 120.948 119.914 -0.073 0.000 3.424 3 V HA -0.124 3.996 4.120 -0.000 0.000 0.491 3 V C -0.370 175.663 176.094 -0.101 0.000 0.682 3 V CA 0.958 63.206 62.300 -0.086 0.000 2.038 3 V CB -0.920 30.875 31.823 -0.047 0.000 2.479 3 V HN 0.787 nan 8.190 nan 0.000 0.504 4 K N 3.781 124.095 120.400 -0.143 0.000 2.205 4 K HA 0.642 4.962 4.320 -0.000 0.000 0.279 4 K C -0.178 176.289 176.600 -0.222 0.000 1.027 4 K CA -0.628 55.524 56.287 -0.225 0.000 0.932 4 K CB 1.694 34.006 32.500 -0.315 0.000 1.032 4 K HN 0.596 nan 8.250 nan 0.000 0.466 5 K N 2.199 122.455 120.400 -0.241 0.000 2.221 5 K HA 0.493 4.813 4.320 -0.000 0.000 0.243 5 K C -1.243 175.211 176.600 -0.243 0.000 0.968 5 K CA -0.673 55.562 56.287 -0.087 0.000 0.846 5 K CB 0.799 33.298 32.500 -0.000 0.000 1.141 5 K HN 0.283 nan 8.250 nan 0.000 0.434 6 F N 0.919 120.900 119.950 0.052 0.000 2.579 6 F HA 0.457 4.984 4.527 -0.000 0.000 0.324 6 F C 0.385 176.239 175.800 0.090 0.000 1.058 6 F CA -0.869 57.189 58.000 0.097 0.000 0.944 6 F CB 1.396 40.453 39.000 0.095 0.000 1.245 6 F HN 0.283 nan 8.300 nan 0.000 0.477 7 K N 2.075 122.701 120.400 0.375 0.000 2.180 7 K HA 0.195 4.514 4.320 -0.000 0.000 0.251 7 K C -2.060 174.669 176.600 0.215 0.000 1.014 7 K CA -1.384 55.058 56.287 0.259 0.000 0.913 7 K CB 0.278 32.929 32.500 0.252 0.000 1.008 7 K HN 0.268 nan 8.250 nan 0.000 0.490 8 P HA 0.005 nan 4.420 nan 0.000 0.226 8 P C -0.601 176.693 177.300 -0.009 0.000 1.758 8 P CA 0.026 63.094 63.100 -0.053 0.000 0.896 8 P CB -0.648 30.998 31.700 -0.090 0.000 1.784 9 Y N -1.310 118.983 120.300 -0.012 0.000 2.487 9 Y HA 0.462 5.013 4.550 0.000 0.000 0.339 9 Y C 0.196 176.079 175.900 -0.029 0.000 1.191 9 Y CA -0.628 57.465 58.100 -0.012 0.000 1.279 9 Y CB -0.772 37.696 38.460 0.013 0.000 1.122 9 Y HN 0.057 nan 8.280 nan 0.000 0.500 10 T N 0.362 114.794 114.554 -0.203 0.000 3.478 10 T HA 0.150 4.500 4.350 -0.000 0.000 0.436 10 T C -3.250 171.294 174.700 -0.260 0.000 1.554 10 T CA -1.112 60.862 62.100 -0.210 0.000 1.084 10 T CB 0.941 69.650 68.868 -0.264 0.000 1.531 10 T HN 0.038 nan 8.240 nan 0.000 0.452 11 P HA 0.208 nan 4.420 nan 0.000 0.285 11 P C 0.863 178.037 177.300 -0.211 0.000 1.282 11 P CA 1.401 64.368 63.100 -0.222 0.000 0.778 11 P CB 0.176 31.788 31.700 -0.146 0.000 1.222 12 S N -2.467 113.137 115.700 -0.160 0.000 2.754 12 S HA -0.295 4.174 4.470 -0.000 0.000 0.270 12 S C 1.080 175.590 174.600 -0.150 0.000 1.319 12 S CA 1.785 59.930 58.200 -0.091 0.000 1.426 12 S CB -2.044 61.099 63.200 -0.095 0.000 1.804 12 S HN 0.772 nan 8.310 nan 0.000 0.712 13 R N 1.341 121.690 120.500 -0.252 0.000 2.600 13 R HA 0.321 4.661 4.340 -0.000 0.000 0.392 13 R C 1.587 177.713 176.300 -0.291 0.000 1.032 13 R CA 0.142 56.040 56.100 -0.336 0.000 1.139 13 R CB 0.303 30.287 30.300 -0.527 0.000 1.400 13 R HN 0.728 nan 8.270 nan 0.000 0.566 14 R N -1.282 119.035 120.500 -0.306 0.000 2.437 14 R HA 0.187 4.527 4.340 -0.000 0.000 0.257 14 R C 0.187 176.354 176.300 -0.221 0.000 0.927 14 R CA 0.175 56.087 56.100 -0.314 0.000 1.078 14 R CB 0.184 30.166 30.300 -0.530 0.000 1.161 14 R HN 0.185 nan 8.270 nan 0.000 0.529 15 F N 0.053 119.984 119.950 -0.031 0.000 2.789 15 F HA 0.368 4.895 4.527 -0.000 0.000 0.320 15 F C 1.038 176.835 175.800 -0.005 0.000 1.079 15 F CA -0.994 56.995 58.000 -0.018 0.000 1.205 15 F CB 0.658 39.633 39.000 -0.042 0.000 1.046 15 F HN -0.088 nan 8.300 nan 0.000 0.586 16 M N 2.070 121.753 119.600 0.138 0.000 2.245 16 M HA 0.150 4.630 4.480 -0.000 0.000 0.344 16 M C -0.105 176.337 176.300 0.236 0.000 1.170 16 M CA 0.739 56.085 55.300 0.076 0.000 1.135 16 M CB 0.623 33.143 32.600 -0.132 0.000 1.574 16 M HN 0.117 nan 8.290 nan 0.000 0.452 17 T N 2.219 116.904 114.554 0.219 0.000 2.923 17 T HA 0.742 5.092 4.350 -0.000 0.000 0.311 17 T C -0.845 173.979 174.700 0.205 0.000 1.183 17 T CA -0.962 61.295 62.100 0.261 0.000 1.020 17 T CB 1.370 70.314 68.868 0.126 0.000 1.165 17 T HN 0.574 nan 8.240 nan 0.000 0.482 18 V N -0.383 119.632 119.914 0.169 0.000 3.130 18 V HA 0.972 5.091 4.120 -0.000 0.000 0.310 18 V C 0.707 176.713 176.094 -0.146 0.000 1.158 18 V CA -1.404 60.932 62.300 0.061 0.000 1.029 18 V CB 1.096 33.013 31.823 0.157 0.000 1.057 18 V HN 1.472 nan 8.190 nan 0.000 0.436 19 A N 0.717 123.364 122.820 -0.289 0.000 2.520 19 A HA 0.240 4.560 4.320 -0.000 0.000 0.235 19 A C 0.311 177.465 177.584 -0.718 0.000 1.065 19 A CA 0.332 52.090 52.037 -0.464 0.000 0.764 19 A CB -0.119 18.652 19.000 -0.381 0.000 1.002 19 A HN 0.986 nan 8.150 nan 0.000 0.502 20 D N 1.856 122.040 120.400 -0.361 0.000 2.359 20 D HA 0.151 4.791 4.640 -0.000 0.000 0.250 20 D C 0.021 176.243 176.300 -0.130 0.000 1.264 20 D CA 0.157 54.023 54.000 -0.223 0.000 0.911 20 D CB -0.242 40.504 40.800 -0.089 0.000 1.056 20 D HN 0.450 nan 8.370 nan 0.000 0.499 21 F N 1.469 121.445 119.950 0.043 0.000 2.804 21 F HA -0.082 4.445 4.527 -0.001 0.000 0.303 21 F C 2.514 178.333 175.800 0.032 0.000 1.154 21 F CA -0.316 57.713 58.000 0.048 0.000 1.401 21 F CB 0.252 39.273 39.000 0.035 0.000 1.106 21 F HN 0.331 nan 8.300 nan 0.000 0.568 22 S N -0.242 115.556 115.700 0.164 0.000 2.368 22 S HA -0.203 4.267 4.470 -0.000 0.000 0.225 22 S C 1.846 176.503 174.600 0.096 0.000 1.030 22 S CA 1.025 59.286 58.200 0.103 0.000 0.999 22 S CB -0.313 62.921 63.200 0.056 0.000 0.844 22 S HN 0.298 nan 8.310 nan 0.000 0.459 23 E N 1.957 122.216 120.200 0.099 0.000 2.108 23 E HA -0.190 4.160 4.350 -0.000 0.000 0.203 23 E C 1.998 178.651 176.600 0.087 0.000 1.022 23 E CA 1.555 58.004 56.400 0.082 0.000 0.823 23 E CB -0.815 28.937 29.700 0.086 0.000 0.744 23 E HN 0.841 nan 8.360 nan 0.000 0.456 24 I N 0.095 120.743 120.570 0.131 0.000 2.402 24 I HA -0.159 4.011 4.170 -0.000 0.000 0.221 24 I C 0.534 176.689 176.117 0.064 0.000 1.059 24 I CA 1.239 62.598 61.300 0.099 0.000 1.371 24 I CB -0.624 37.449 38.000 0.122 0.000 1.182 24 I HN 0.094 nan 8.210 nan 0.000 0.403 25 T N 1.329 115.918 114.554 0.058 0.000 0.550 25 T HA -0.325 4.025 4.350 -0.000 0.000 0.773 25 T C 0.614 175.329 174.700 0.024 0.000 0.992 25 T CA 1.832 63.954 62.100 0.035 0.000 4.071 25 T CB -0.708 68.187 68.868 0.045 0.000 2.300 25 T HN 1.077 nan 8.240 nan 0.000 0.398 26 K N -1.433 118.978 120.400 0.018 0.000 3.281 26 K HA -0.281 4.039 4.320 -0.000 0.000 0.308 26 K C -0.118 176.491 176.600 0.015 0.000 1.218 26 K CA 2.248 58.544 56.287 0.016 0.000 0.923 26 K CB -2.297 30.213 32.500 0.017 0.000 1.222 26 K HN 1.405 nan 8.250 nan 0.000 0.440 27 T N -0.616 113.945 114.554 0.011 0.000 4.232 27 T HA 0.257 4.607 4.350 -0.000 0.000 0.407 27 T C -0.493 174.207 174.700 0.000 0.000 0.981 27 T CA 0.030 62.137 62.100 0.012 0.000 1.020 27 T CB 1.100 69.985 68.868 0.027 0.000 1.238 27 T HN 0.335 nan 8.240 nan 0.000 0.443 28 E N 3.156 123.347 120.200 -0.016 0.000 2.332 28 E HA 0.272 4.622 4.350 -0.000 0.000 0.202 28 E C -1.999 174.589 176.600 -0.019 0.000 0.877 28 E CA -0.044 56.329 56.400 -0.045 0.000 0.979 28 E CB -0.329 29.318 29.700 -0.087 0.000 0.969 28 E HN 0.504 nan 8.360 nan 0.000 0.495 29 P HA 0.078 nan 4.420 nan 0.000 0.271 29 P C -0.261 177.064 177.300 0.042 0.000 1.220 29 P CA 0.170 63.277 63.100 0.012 0.000 0.768 29 P CB 1.016 32.722 31.700 0.010 0.000 0.848 30 E N 2.166 122.397 120.200 0.052 0.000 2.409 30 E HA 0.041 4.391 4.350 -0.000 0.000 0.257 30 E C 0.204 176.863 176.600 0.099 0.000 1.150 30 E CA -0.190 56.271 56.400 0.102 0.000 0.942 30 E CB 0.399 30.150 29.700 0.086 0.000 0.979 30 E HN 0.255 nan 8.360 nan 0.000 0.447 31 K N 1.316 121.801 120.400 0.140 0.000 2.737 31 K HA 0.025 4.345 4.320 -0.000 0.000 0.251 31 K C 1.077 177.675 176.600 -0.003 0.000 1.280 31 K CA 0.133 56.429 56.287 0.015 0.000 1.219 31 K CB -0.841 31.565 32.500 -0.157 0.000 1.587 31 K HN 0.482 nan 8.250 nan 0.000 0.279 32 S N 1.701 117.414 115.700 0.022 0.000 2.502 32 S HA -0.255 4.215 4.470 -0.000 0.000 0.288 32 S C 0.443 175.041 174.600 -0.004 0.000 1.186 32 S CA 1.454 59.664 58.200 0.016 0.000 1.182 32 S CB -0.442 62.766 63.200 0.013 0.000 1.135 32 S HN 0.525 nan 8.310 nan 0.000 0.442 33 L N 2.423 123.635 121.223 -0.019 0.000 3.082 33 L HA -0.045 4.295 4.340 -0.000 0.000 0.303 33 L C 1.126 177.972 176.870 -0.040 0.000 0.960 33 L CA 1.154 55.975 54.840 -0.031 0.000 1.094 33 L CB -1.928 40.105 42.059 -0.044 0.000 1.608 33 L HN 0.320 nan 8.230 nan 0.000 0.414 34 V N 1.850 121.752 119.914 -0.020 0.000 4.773 34 V HA -0.385 3.735 4.120 -0.000 0.000 0.227 34 V C 1.637 177.719 176.094 -0.019 0.000 0.653 34 V CA 1.689 63.981 62.300 -0.013 0.000 0.744 34 V CB -0.663 31.150 31.823 -0.017 0.000 0.646 34 V HN 0.909 nan 8.190 nan 0.000 0.869 35 K N 0.704 121.095 120.400 -0.015 0.000 2.287 35 K HA 0.332 4.652 4.320 -0.000 0.000 0.199 35 K C -1.699 174.923 176.600 0.036 0.000 1.061 35 K CA 0.858 57.147 56.287 0.003 0.000 0.976 35 K CB -0.113 32.374 32.500 -0.022 0.000 0.898 35 K HN 0.646 nan 8.250 nan 0.000 0.492 36 P HA 0.457 nan 4.420 nan 0.000 0.292 36 P C -0.698 176.649 177.300 0.079 0.000 1.308 36 P CA -0.519 62.604 63.100 0.037 0.000 0.933 36 P CB 2.386 34.112 31.700 0.043 0.000 1.217 37 L N 0.162 121.470 121.223 0.142 0.000 2.376 37 L HA 0.505 4.845 4.340 -0.000 0.000 0.258 37 L C 0.484 177.434 176.870 0.134 0.000 1.013 37 L CA -1.221 53.704 54.840 0.143 0.000 0.822 37 L CB 2.559 44.733 42.059 0.192 0.000 1.388 37 L HN 0.361 nan 8.230 nan 0.000 0.413 38 K N 2.554 123.005 120.400 0.086 0.000 2.451 38 K HA 0.086 4.406 4.320 -0.000 0.000 0.280 38 K C -0.681 175.960 176.600 0.068 0.000 1.020 38 K CA 0.072 56.400 56.287 0.068 0.000 1.008 38 K CB 0.663 33.189 32.500 0.043 0.000 0.917 38 K HN 0.503 nan 8.250 nan 0.000 0.478 39 K N 3.567 124.010 120.400 0.070 0.000 2.358 39 K HA 0.161 4.481 4.320 -0.000 0.000 0.260 39 K C -1.145 175.468 176.600 0.022 0.000 0.956 39 K CA -0.537 55.772 56.287 0.037 0.000 0.834 39 K CB 1.512 34.060 32.500 0.081 0.000 1.102 39 K HN 0.558 nan 8.250 nan 0.000 0.431 40 T N 2.539 117.091 114.554 -0.003 0.000 2.814 40 T HA 0.204 4.554 4.350 -0.000 0.000 0.297 40 T C 0.417 175.122 174.700 0.008 0.000 0.956 40 T CA -0.229 61.873 62.100 0.003 0.000 1.123 40 T CB 1.121 69.985 68.868 -0.006 0.000 0.902 40 T HN 0.734 nan 8.240 nan 0.000 0.528 41 G N 0.849 109.662 108.800 0.021 0.000 2.557 41 G HA2 0.626 4.586 3.960 -0.000 0.000 0.292 41 G HA3 0.626 4.586 3.960 -0.000 0.000 0.292 41 G C 0.091 175.004 174.900 0.021 0.000 1.237 41 G CA -0.356 44.762 45.100 0.029 0.000 0.978 41 G HN 1.095 nan 8.290 nan 0.000 0.498 42 G N -0.772 108.043 108.800 0.026 0.000 2.661 42 G HA2 0.280 4.240 3.960 -0.000 0.000 0.262 42 G HA3 0.280 4.240 3.960 -0.000 0.000 0.262 42 G C 0.248 175.159 174.900 0.020 0.000 1.310 42 G CA -0.084 45.028 45.100 0.019 0.000 1.160 42 G HN 0.902 nan 8.290 nan 0.000 0.598 43 R N 0.626 121.139 120.500 0.022 0.000 2.339 43 R HA 0.116 4.456 4.340 -0.000 0.000 0.199 43 R C 0.824 177.127 176.300 0.006 0.000 1.018 43 R CA 0.883 56.995 56.100 0.019 0.000 1.036 43 R CB -0.314 29.999 30.300 0.021 0.000 0.899 43 R HN 0.545 nan 8.270 nan 0.000 0.473 44 N N 0.050 118.752 118.700 0.002 0.000 2.653 44 N HA 0.182 4.922 4.740 -0.000 0.000 0.294 44 N C -0.348 175.159 175.510 -0.004 0.000 1.305 44 N CA -0.763 52.285 53.050 -0.003 0.000 0.827 44 N CB 0.369 38.853 38.487 -0.006 0.000 1.415 44 N HN 0.073 nan 8.380 nan 0.000 0.546 45 N N -0.200 118.496 118.700 -0.007 0.000 2.269 45 N HA 0.046 4.786 4.740 -0.000 0.000 0.236 45 N C -0.355 175.151 175.510 -0.007 0.000 1.101 45 N CA 0.484 53.529 53.050 -0.008 0.000 1.155 45 N CB -0.499 37.980 38.487 -0.012 0.000 1.526 45 N HN 0.444 nan 8.380 nan 0.000 0.582 46 Q N 0.136 119.932 119.800 -0.008 0.000 2.916 46 Q HA 0.555 4.895 4.340 -0.000 0.000 0.314 46 Q C 0.143 176.140 176.000 -0.005 0.000 1.194 46 Q CA 0.142 55.941 55.803 -0.006 0.000 1.079 46 Q CB 0.388 29.122 28.738 -0.007 0.000 1.322 46 Q HN 0.834 nan 8.270 nan 0.000 0.500 47 G N 0.280 109.077 108.800 -0.004 0.000 4.024 47 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.206 47 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.206 47 G C -0.176 174.722 174.900 -0.004 0.000 1.608 47 G CA -0.817 44.281 45.100 -0.003 0.000 1.221 47 G HN 0.330 nan 8.290 nan 0.000 0.623 48 R N 1.696 122.193 120.500 -0.004 0.000 2.543 48 R HA 0.482 4.822 4.340 -0.000 0.000 0.277 48 R C 0.856 177.151 176.300 -0.008 0.000 1.074 48 R CA -0.314 55.784 56.100 -0.005 0.000 1.076 48 R CB 0.330 30.629 30.300 -0.001 0.000 0.993 48 R HN 0.951 nan 8.270 nan 0.000 0.459 49 I N 0.798 121.359 120.570 -0.014 0.000 2.556 49 I HA 0.024 4.194 4.170 -0.000 0.000 0.284 49 I C 0.510 176.619 176.117 -0.014 0.000 1.114 49 I CA 0.294 61.580 61.300 -0.022 0.000 1.418 49 I CB 0.993 38.963 38.000 -0.050 0.000 1.394 49 I HN 0.731 nan 8.210 nan 0.000 0.552 50 T N 3.078 117.625 114.554 -0.011 0.000 3.231 50 T HA 0.409 4.759 4.350 -0.000 0.000 0.292 50 T C -0.084 174.617 174.700 0.001 0.000 1.001 50 T CA -0.341 61.755 62.100 -0.007 0.000 0.920 50 T CB -0.181 68.675 68.868 -0.020 0.000 1.140 50 T HN 0.382 nan 8.240 nan 0.000 0.525 51 V N 1.537 121.453 119.914 0.003 0.000 2.653 51 V HA 0.439 4.559 4.120 -0.000 0.000 0.298 51 V C -0.591 175.481 176.094 -0.036 0.000 1.097 51 V CA -1.129 61.188 62.300 0.027 0.000 0.908 51 V CB 2.118 33.966 31.823 0.041 0.000 1.024 51 V HN 0.329 nan 8.190 nan 0.000 0.435 52 R N 3.360 123.798 120.500 -0.104 0.000 2.615 52 R HA 0.531 4.871 4.340 -0.000 0.000 0.270 52 R C 0.224 176.320 176.300 -0.340 0.000 1.081 52 R CA -0.297 55.494 56.100 -0.515 0.000 1.154 52 R CB 0.095 29.690 30.300 -1.175 0.000 1.063 52 R HN 0.632 nan 8.270 nan 0.000 0.519 53 F N -1.810 118.145 119.950 0.008 0.000 3.069 53 F HA -0.294 4.232 4.527 -0.000 0.000 0.285 53 F C 0.072 175.901 175.800 0.047 0.000 0.827 53 F CA 0.511 58.521 58.000 0.016 0.000 1.108 53 F CB -1.437 37.565 39.000 0.003 0.000 1.252 53 F HN 0.393 nan 8.300 nan 0.000 0.483 54 R N 0.806 121.384 120.500 0.130 0.000 2.643 54 R HA 0.888 5.228 4.340 -0.000 0.000 0.272 54 R C 0.688 177.042 176.300 0.091 0.000 0.995 54 R CA -0.164 56.007 56.100 0.118 0.000 1.032 54 R CB 1.409 31.764 30.300 0.091 0.000 1.126 54 R HN 0.451 nan 8.270 nan 0.000 0.505 55 G N -1.142 107.714 108.800 0.093 0.000 2.347 55 G HA2 0.364 4.324 3.960 -0.000 0.000 0.321 55 G HA3 0.364 4.324 3.960 -0.000 0.000 0.321 55 G C -0.107 174.848 174.900 0.091 0.000 1.412 55 G CA 0.244 45.392 45.100 0.079 0.000 0.990 55 G HN 0.844 nan 8.290 nan 0.000 0.637 56 G N -0.672 108.176 108.800 0.080 0.000 2.601 56 G HA2 0.444 4.404 3.960 -0.000 0.000 0.261 56 G HA3 0.444 4.404 3.960 -0.000 0.000 0.261 56 G C 1.572 176.540 174.900 0.113 0.000 1.289 56 G CA 1.647 46.801 45.100 0.089 0.000 0.920 56 G HN 3.215 nan 8.290 nan 0.000 0.571 57 G N -1.976 106.914 108.800 0.150 0.000 3.307 57 G HA2 0.292 4.251 3.960 -0.000 0.000 0.686 57 G HA3 0.292 4.251 3.960 -0.000 0.000 0.686 57 G C -0.021 174.990 174.900 0.185 0.000 0.983 57 G CA 0.794 46.013 45.100 0.199 0.000 0.804 57 G HN 2.323 nan 8.290 nan 0.000 0.531 58 H N 0.776 119.915 119.070 0.115 0.000 3.184 58 H HA 0.107 4.662 4.556 -0.000 0.000 0.318 58 H C 1.246 176.607 175.328 0.055 0.000 1.012 58 H CA 1.433 57.513 56.048 0.053 0.000 1.310 58 H CB 0.533 30.315 29.762 0.033 0.000 1.204 58 H HN 0.867 nan 8.280 nan 0.000 0.597 59 K N 3.022 123.398 120.400 -0.040 0.000 2.469 59 K HA 0.115 4.435 4.320 -0.000 0.000 0.274 59 K C -0.515 176.253 176.600 0.279 0.000 0.983 59 K CA 0.164 56.504 56.287 0.089 0.000 0.974 59 K CB 0.555 33.035 32.500 -0.034 0.000 0.913 59 K HN 0.657 nan 8.250 nan 0.000 0.493 60 R N 4.038 124.640 120.500 0.170 0.000 2.564 60 R HA 0.338 4.678 4.340 -0.000 0.000 0.284 60 R C -1.509 174.869 176.300 0.131 0.000 1.031 60 R CA -0.866 55.332 56.100 0.163 0.000 0.904 60 R CB 0.838 31.233 30.300 0.157 0.000 1.199 60 R HN 0.460 nan 8.270 nan 0.000 0.443 61 L N 4.338 125.632 121.223 0.119 0.000 2.312 61 L HA 0.325 4.664 4.340 -0.000 0.000 0.281 61 L C -0.872 176.077 176.870 0.132 0.000 1.070 61 L CA -0.316 54.590 54.840 0.111 0.000 0.805 61 L CB 1.105 43.210 42.059 0.077 0.000 1.174 61 L HN 0.670 nan 8.230 nan 0.000 0.434 62 Y N 4.147 124.461 120.300 0.023 0.000 2.367 62 Y HA 0.412 4.962 4.550 -0.000 0.000 0.342 62 Y C -0.054 175.848 175.900 0.003 0.000 0.979 62 Y CA -0.787 57.317 58.100 0.006 0.000 1.161 62 Y CB 0.609 39.074 38.460 0.008 0.000 1.155 62 Y HN 0.517 nan 8.280 nan 0.000 0.503 63 R N 6.482 126.548 120.500 -0.722 0.000 2.298 63 R HA 0.284 4.624 4.340 -0.000 0.000 0.310 63 R C -0.652 175.013 176.300 -1.059 0.000 1.068 63 R CA -0.469 55.259 56.100 -0.620 0.000 0.957 63 R CB 0.461 30.444 30.300 -0.529 0.000 1.003 63 R HN 0.848 nan 8.270 nan 0.000 0.454 64 I N 5.217 125.477 120.570 -0.516 0.000 2.352 64 I HA 0.253 4.423 4.170 -0.000 0.000 0.290 64 I C -0.282 175.734 176.117 -0.167 0.000 1.036 64 I CA -0.656 60.459 61.300 -0.308 0.000 1.336 64 I CB 0.338 38.347 38.000 0.015 0.000 1.407 64 I HN 0.522 nan 8.210 nan 0.000 0.497 65 I N 5.421 125.814 120.570 -0.296 0.000 2.750 65 I HA 0.520 4.690 4.170 -0.000 0.000 0.308 65 I C -0.829 175.045 176.117 -0.405 0.000 1.016 65 I CA -0.676 60.422 61.300 -0.336 0.000 1.098 65 I CB 1.431 39.088 38.000 -0.571 0.000 1.279 65 I HN 0.530 nan 8.210 nan 0.000 0.454 66 D N 3.534 123.772 120.400 -0.270 0.000 2.339 66 D HA 0.291 4.931 4.640 -0.000 0.000 0.241 66 D C -0.280 175.965 176.300 -0.090 0.000 1.183 66 D CA -0.001 53.894 54.000 -0.176 0.000 0.859 66 D CB -0.097 40.655 40.800 -0.080 0.000 1.067 66 D HN 0.501 nan 8.370 nan 0.000 0.484 67 F N 2.773 122.666 119.950 -0.095 0.000 2.661 67 F HA 0.123 4.650 4.527 -0.000 0.000 0.306 67 F C 0.590 176.268 175.800 -0.202 0.000 1.094 67 F CA -0.523 57.424 58.000 -0.088 0.000 1.254 67 F CB 0.568 39.551 39.000 -0.027 0.000 1.040 67 F HN 0.202 nan 8.300 nan 0.000 0.562 68 K N -0.015 120.239 120.400 -0.244 0.000 2.668 68 K HA 0.378 4.698 4.320 -0.000 0.000 0.246 68 K C -0.193 175.851 176.600 -0.926 0.000 0.976 68 K CA -0.681 55.074 56.287 -0.887 0.000 0.902 68 K CB 1.526 33.260 32.500 -1.278 0.000 1.172 68 K HN -0.034 nan 8.250 nan 0.000 0.452 69 R N 1.535 121.634 120.500 -0.667 0.000 2.334 69 R HA 0.062 4.402 4.340 -0.000 0.000 0.216 69 R C 0.241 176.271 176.300 -0.451 0.000 0.905 69 R CA 0.146 55.992 56.100 -0.424 0.000 1.064 69 R CB 0.132 30.369 30.300 -0.105 0.000 1.046 69 R HN 0.830 nan 8.270 nan 0.000 0.508 70 W N 0.274 121.298 121.300 -0.461 0.000 2.982 70 W HA 0.056 4.716 4.660 0.000 0.000 0.239 70 W C 0.435 176.830 176.519 -0.206 0.000 1.303 70 W CA -0.407 56.648 57.345 -0.483 0.000 1.448 70 W CB -0.232 28.882 29.460 -0.577 0.000 1.133 70 W HN -0.119 nan 8.180 nan 0.000 0.698 71 D N 1.725 121.952 120.400 -0.288 0.000 2.078 71 D HA -0.132 4.507 4.640 -0.000 0.000 0.193 71 D C 0.664 176.918 176.300 -0.076 0.000 0.990 71 D CA 1.444 55.358 54.000 -0.142 0.000 0.827 71 D CB -0.269 40.380 40.800 -0.251 0.000 0.975 71 D HN 0.277 nan 8.370 nan 0.000 0.451 72 K N 1.410 121.735 120.400 -0.125 0.000 2.559 72 K HA 0.266 4.586 4.320 -0.000 0.000 0.236 72 K C -0.709 175.920 176.600 0.048 0.000 1.185 72 K CA -0.251 55.987 56.287 -0.082 0.000 1.157 72 K CB 1.415 33.757 32.500 -0.263 0.000 1.782 72 K HN -0.107 nan 8.250 nan 0.000 0.419 73 V N 1.062 121.020 119.914 0.073 0.000 2.485 73 V HA 0.098 4.218 4.120 -0.000 0.000 0.287 73 V C 1.519 177.685 176.094 0.119 0.000 1.022 73 V CA 0.679 63.056 62.300 0.128 0.000 1.067 73 V CB 0.243 32.157 31.823 0.152 0.000 0.967 73 V HN 1.013 nan 8.190 nan 0.000 0.479 74 G N 4.512 113.393 108.800 0.136 0.000 2.320 74 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.242 74 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.242 74 G C 0.217 175.186 174.900 0.114 0.000 1.033 74 G CA 0.137 45.303 45.100 0.110 0.000 0.620 74 G HN 0.672 nan 8.290 nan 0.000 0.517 75 I N 4.490 125.142 120.570 0.137 0.000 2.494 75 I HA 0.229 4.399 4.170 -0.000 0.000 0.289 75 I C -1.185 175.083 176.117 0.252 0.000 1.106 75 I CA -1.556 59.847 61.300 0.172 0.000 1.369 75 I CB 0.647 38.743 38.000 0.160 0.000 1.410 75 I HN 0.083 nan 8.210 nan 0.000 0.523 76 P HA 0.454 nan 4.420 nan 0.000 0.278 76 P C -1.001 176.281 177.300 -0.030 0.000 1.266 76 P CA -0.364 62.774 63.100 0.063 0.000 0.807 76 P CB 1.817 33.538 31.700 0.036 0.000 1.094 77 A N 0.105 122.794 122.820 -0.219 0.000 2.594 77 A HA 0.548 4.868 4.320 -0.000 0.000 0.295 77 A C -0.890 176.565 177.584 -0.215 0.000 1.071 77 A CA -0.765 51.057 52.037 -0.359 0.000 0.685 77 A CB 1.412 19.749 19.000 -1.105 0.000 1.285 77 A HN 0.544 nan 8.150 nan 0.000 0.405 78 K N 1.038 121.362 120.400 -0.127 0.000 2.110 78 K HA 0.599 4.919 4.320 -0.000 0.000 0.263 78 K C -1.098 175.438 176.600 -0.106 0.000 0.975 78 K CA -0.440 55.804 56.287 -0.070 0.000 0.895 78 K CB 1.431 33.931 32.500 0.000 0.000 1.060 78 K HN 0.412 nan 8.250 nan 0.000 0.448 79 V N 4.785 124.646 119.914 -0.088 0.000 2.338 79 V HA 0.057 4.177 4.120 -0.000 0.000 0.255 79 V C 1.187 177.214 176.094 -0.111 0.000 1.082 79 V CA 0.221 62.460 62.300 -0.102 0.000 0.951 79 V CB 0.062 31.850 31.823 -0.059 0.000 1.102 79 V HN 0.998 nan 8.190 nan 0.000 0.489 80 A N 4.676 127.357 122.820 -0.231 0.000 1.883 80 A HA 0.340 4.660 4.320 -0.000 0.000 0.217 80 A C 1.170 178.676 177.584 -0.130 0.000 1.186 80 A CA 1.748 53.615 52.037 -0.284 0.000 0.624 80 A CB -0.006 18.464 19.000 -0.884 0.000 0.822 80 A HN 1.226 nan 8.150 nan 0.000 0.444 81 A N -2.444 120.314 122.820 -0.102 0.000 2.536 81 A HA 0.654 4.974 4.320 -0.000 0.000 0.293 81 A C -1.370 176.215 177.584 0.000 0.000 1.119 81 A CA -0.456 51.564 52.037 -0.029 0.000 0.654 81 A CB 0.358 19.353 19.000 -0.008 0.000 1.291 81 A HN 0.321 nan 8.150 nan 0.000 0.439 82 I N 1.733 122.311 120.570 0.013 0.000 2.493 82 I HA 0.264 4.433 4.170 -0.000 0.000 0.279 82 I C -0.251 175.876 176.117 0.016 0.000 1.045 82 I CA -0.096 61.211 61.300 0.012 0.000 1.106 82 I CB 1.409 39.417 38.000 0.013 0.000 1.216 82 I HN 0.778 nan 8.210 nan 0.000 0.459 83 E N 4.427 124.626 120.200 -0.002 0.000 2.504 83 E HA 0.313 4.663 4.350 -0.000 0.000 0.253 83 E C -1.249 175.341 176.600 -0.017 0.000 1.151 83 E CA -0.792 55.606 56.400 -0.004 0.000 0.972 83 E CB 1.647 31.341 29.700 -0.009 0.000 1.247 83 E HN 0.393 nan 8.360 nan 0.000 0.519 84 Y N 0.763 120.980 120.300 -0.137 0.000 2.323 84 Y HA 0.214 4.764 4.550 0.000 0.000 0.331 84 Y C -0.803 174.995 175.900 -0.171 0.000 1.092 84 Y CA -0.434 57.577 58.100 -0.148 0.000 1.150 84 Y CB 1.276 39.611 38.460 -0.208 0.000 1.200 84 Y HN 0.318 nan 8.280 nan 0.000 0.472 85 D N 7.863 127.821 120.400 -0.736 0.000 2.492 85 D HA 0.259 4.899 4.640 -0.000 0.000 0.248 85 D C -2.080 173.821 176.300 -0.666 0.000 1.101 85 D CA -2.266 51.420 54.000 -0.524 0.000 0.840 85 D CB 2.565 43.124 40.800 -0.401 0.000 1.209 85 D HN 0.386 nan 8.370 nan 0.000 0.524 86 P HA -0.049 nan 4.420 nan 0.000 0.220 86 P C 0.561 177.825 177.300 -0.059 0.000 1.152 86 P CA 0.486 63.544 63.100 -0.069 0.000 0.812 86 P CB 0.598 32.372 31.700 0.123 0.000 0.792 87 N N 0.610 119.280 118.700 -0.051 0.000 2.571 87 N HA -0.022 4.718 4.740 -0.000 0.000 0.189 87 N C 0.933 176.438 175.510 -0.008 0.000 1.154 87 N CA 0.540 53.603 53.050 0.023 0.000 0.907 87 N CB 0.093 38.651 38.487 0.119 0.000 0.977 87 N HN 0.495 nan 8.380 nan 0.000 0.449 88 R N -2.017 118.423 120.500 -0.099 0.000 2.733 88 R HA 0.352 4.691 4.340 -0.000 0.000 0.272 88 R C 0.438 176.628 176.300 -0.183 0.000 1.029 88 R CA -0.650 55.392 56.100 -0.098 0.000 0.888 88 R CB 0.350 30.608 30.300 -0.071 0.000 1.251 88 R HN -0.155 nan 8.270 nan 0.000 0.464 89 S N -0.015 115.558 115.700 -0.211 0.000 2.406 89 S HA 0.118 4.588 4.470 -0.000 0.000 0.224 89 S C 1.201 175.599 174.600 -0.337 0.000 1.030 89 S CA 0.283 58.224 58.200 -0.430 0.000 0.958 89 S CB -0.164 62.704 63.200 -0.553 0.000 0.811 89 S HN 0.739 nan 8.310 nan 0.000 0.489 90 A N 2.465 125.159 122.820 -0.210 0.000 2.346 90 A HA 0.527 4.846 4.320 -0.000 0.000 0.252 90 A C 0.514 177.998 177.584 -0.166 0.000 1.089 90 A CA -0.479 51.467 52.037 -0.152 0.000 0.797 90 A CB 0.311 19.256 19.000 -0.091 0.000 1.047 90 A HN 0.360 nan 8.150 nan 0.000 0.494 91 R N 0.175 120.598 120.500 -0.128 0.000 2.643 91 R HA 0.473 4.813 4.340 -0.000 0.000 0.272 91 R C -0.185 176.034 176.300 -0.135 0.000 0.995 91 R CA -0.645 55.373 56.100 -0.136 0.000 1.032 91 R CB 1.278 31.543 30.300 -0.058 0.000 1.126 91 R HN 0.768 nan 8.270 nan 0.000 0.505 92 I N -1.727 118.733 120.570 -0.183 0.000 2.947 92 I HA 0.743 4.913 4.170 -0.000 0.000 0.314 92 I C -0.679 175.378 176.117 -0.099 0.000 1.028 92 I CA -1.169 60.017 61.300 -0.190 0.000 1.077 92 I CB 1.406 39.146 38.000 -0.433 0.000 1.274 92 I HN 0.579 nan 8.210 nan 0.000 0.485 93 A N 4.495 127.307 122.820 -0.013 0.000 2.356 93 A HA 0.605 4.924 4.320 -0.000 0.000 0.310 93 A C -0.958 176.738 177.584 0.186 0.000 1.075 93 A CA -0.652 51.416 52.037 0.051 0.000 0.746 93 A CB 1.343 20.357 19.000 0.023 0.000 1.221 93 A HN 0.853 nan 8.150 nan 0.000 0.443 94 L N 4.210 125.532 121.223 0.166 0.000 2.260 94 L HA 0.582 4.922 4.340 -0.000 0.000 0.289 94 L C -1.506 175.268 176.870 -0.160 0.000 1.057 94 L CA -0.717 54.163 54.840 0.066 0.000 0.811 94 L CB 0.676 42.737 42.059 0.003 0.000 1.184 94 L HN 0.712 nan 8.230 nan 0.000 0.429 95 L N 2.864 123.984 121.223 -0.171 0.000 2.349 95 L HA 0.522 4.862 4.340 -0.000 0.000 0.278 95 L C -0.397 176.367 176.870 -0.177 0.000 0.996 95 L CA -0.672 54.031 54.840 -0.230 0.000 0.825 95 L CB 1.272 43.214 42.059 -0.196 0.000 1.243 95 L HN 0.336 nan 8.230 nan 0.000 0.412 96 H N 2.452 121.468 119.070 -0.091 0.000 2.646 96 H HA 0.335 4.891 4.556 -0.001 0.000 0.325 96 H C -0.915 174.370 175.328 -0.072 0.000 1.075 96 H CA 0.025 56.052 56.048 -0.035 0.000 1.421 96 H CB 0.617 30.361 29.762 -0.031 0.000 1.461 96 H HN 0.587 nan 8.280 nan 0.000 0.525 97 Y N 0.707 121.060 120.300 0.088 0.000 2.354 97 Y HA -0.000 4.550 4.550 -0.000 0.000 0.322 97 Y C 1.780 177.700 175.900 0.033 0.000 1.253 97 Y CA -0.497 57.628 58.100 0.042 0.000 1.272 97 Y CB 0.927 39.395 38.460 0.013 0.000 1.255 97 Y HN 0.312 nan 8.280 nan 0.000 0.500 98 V N 0.452 120.464 119.914 0.164 0.000 2.594 98 V HA -0.261 3.859 4.120 -0.000 0.000 0.253 98 V C 1.709 177.857 176.094 0.090 0.000 1.069 98 V CA 1.971 64.327 62.300 0.094 0.000 1.082 98 V CB -0.377 31.491 31.823 0.075 0.000 0.680 98 V HN 0.812 nan 8.190 nan 0.000 0.469 99 D N 0.285 120.764 120.400 0.132 0.000 2.158 99 D HA -0.112 4.528 4.640 -0.000 0.000 0.197 99 D C 1.960 178.287 176.300 0.045 0.000 0.995 99 D CA 1.944 55.988 54.000 0.073 0.000 0.846 99 D CB -0.031 40.800 40.800 0.051 0.000 0.941 99 D HN 0.570 nan 8.370 nan 0.000 0.456 100 G N 0.348 109.190 108.800 0.069 0.000 2.253 100 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.209 100 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.209 100 G C 0.267 175.187 174.900 0.033 0.000 0.997 100 G CA 0.300 45.413 45.100 0.022 0.000 0.640 100 G HN 0.486 nan 8.290 nan 0.000 0.496 101 E N 1.435 121.664 120.200 0.049 0.000 2.338 101 E HA 0.537 4.887 4.350 -0.000 0.000 0.272 101 E C 0.062 176.740 176.600 0.130 0.000 1.029 101 E CA -0.287 56.125 56.400 0.019 0.000 0.872 101 E CB 0.377 30.023 29.700 -0.090 0.000 1.015 101 E HN 0.355 nan 8.360 nan 0.000 0.417 102 K N 3.932 124.381 120.400 0.082 0.000 2.156 102 K HA 0.538 4.858 4.320 -0.000 0.000 0.254 102 K C -0.330 176.270 176.600 -0.000 0.000 0.950 102 K CA -0.812 55.541 56.287 0.109 0.000 0.849 102 K CB 1.649 34.193 32.500 0.074 0.000 1.100 102 K HN 0.477 nan 8.250 nan 0.000 0.434 103 R N 1.322 121.825 120.500 0.004 0.000 2.795 103 R HA 0.377 4.717 4.340 -0.000 0.000 0.268 103 R C -1.109 175.124 176.300 -0.111 0.000 1.041 103 R CA -0.935 55.134 56.100 -0.052 0.000 0.927 103 R CB 1.001 31.355 30.300 0.089 0.000 1.235 103 R HN 0.554 nan 8.270 nan 0.000 0.463 104 Y N 0.122 120.390 120.300 -0.053 0.000 2.468 104 Y HA 0.610 5.160 4.550 -0.001 0.000 0.342 104 Y C -0.308 175.535 175.900 -0.095 0.000 1.021 104 Y CA -1.240 56.803 58.100 -0.096 0.000 1.079 104 Y CB 2.333 40.697 38.460 -0.159 0.000 1.226 104 Y HN 0.409 nan 8.280 nan 0.000 0.460 105 I N 3.697 124.353 120.570 0.142 0.000 2.722 105 I HA 0.348 4.518 4.170 -0.000 0.000 0.295 105 I C -1.224 174.925 176.117 0.053 0.000 1.161 105 I CA -0.959 60.389 61.300 0.081 0.000 1.032 105 I CB 1.703 39.767 38.000 0.108 0.000 1.244 105 I HN 0.604 nan 8.210 nan 0.000 0.421 106 I N 7.638 128.269 120.570 0.101 0.000 2.680 106 I HA 0.253 4.423 4.170 -0.000 0.000 0.286 106 I C 0.497 176.644 176.117 0.050 0.000 1.144 106 I CA 0.005 61.358 61.300 0.088 0.000 1.370 106 I CB 0.200 38.349 38.000 0.248 0.000 1.420 106 I HN 0.852 nan 8.210 nan 0.000 0.540 107 A N 10.459 133.269 122.820 -0.017 0.000 2.513 107 A HA 0.229 4.549 4.320 -0.000 0.000 0.274 107 A C -2.108 175.418 177.584 -0.097 0.000 1.115 107 A CA -0.917 51.102 52.037 -0.031 0.000 0.792 107 A CB -0.833 18.146 19.000 -0.035 0.000 1.053 107 A HN 0.634 nan 8.150 nan 0.000 0.515 108 P HA 0.078 nan 4.420 nan 0.000 0.273 108 P C -0.579 176.666 177.300 -0.092 0.000 1.250 108 P CA -0.379 62.593 63.100 -0.215 0.000 0.793 108 P CB 0.667 32.364 31.700 -0.005 0.000 1.011 109 D N -0.637 119.712 120.400 -0.084 0.000 2.348 109 D HA 0.320 4.960 4.640 -0.000 0.000 0.253 109 D C 1.381 177.679 176.300 -0.003 0.000 1.161 109 D CA 1.146 55.126 54.000 -0.034 0.000 0.876 109 D CB 0.069 40.853 40.800 -0.027 0.000 1.160 109 D HN 0.687 nan 8.370 nan 0.000 0.459 110 G N 3.835 112.637 108.800 0.003 0.000 2.313 110 G HA2 -0.218 3.741 3.960 -0.000 0.000 0.215 110 G HA3 -0.218 3.741 3.960 -0.000 0.000 0.215 110 G C 0.381 175.290 174.900 0.015 0.000 1.023 110 G CA -0.050 45.058 45.100 0.013 0.000 0.626 110 G HN 0.547 nan 8.290 nan 0.000 0.503 111 L N 1.676 122.909 121.223 0.016 0.000 2.573 111 L HA 0.378 4.718 4.340 -0.000 0.000 0.290 111 L C 0.346 177.222 176.870 0.010 0.000 1.247 111 L CA 1.452 56.302 54.840 0.017 0.000 0.876 111 L CB 0.463 42.533 42.059 0.019 0.000 1.123 111 L HN 0.619 nan 8.230 nan 0.000 0.505 112 Q N 1.979 121.783 119.800 0.007 0.000 2.379 112 Q HA 0.382 4.722 4.340 -0.000 0.000 0.278 112 Q C -0.853 175.146 176.000 -0.001 0.000 1.068 112 Q CA -0.919 54.887 55.803 0.005 0.000 0.816 112 Q CB 2.631 31.373 28.738 0.008 0.000 1.387 112 Q HN 0.511 nan 8.270 nan 0.000 0.413 113 V N 0.315 120.228 119.914 -0.001 0.000 2.475 113 V HA 0.421 4.541 4.120 -0.000 0.000 0.292 113 V C 1.038 177.130 176.094 -0.003 0.000 1.003 113 V CA 1.179 63.475 62.300 -0.006 0.000 1.120 113 V CB -0.551 31.271 31.823 -0.001 0.000 0.937 113 V HN 1.122 nan 8.190 nan 0.000 0.476 114 G N 2.820 111.615 108.800 -0.008 0.000 2.909 114 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.198 114 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.198 114 G C 0.243 175.140 174.900 -0.006 0.000 1.124 114 G CA -0.010 45.089 45.100 -0.002 0.000 0.796 114 G HN 0.747 nan 8.290 nan 0.000 0.489 115 Q N 0.974 120.769 119.800 -0.007 0.000 2.523 115 Q HA 0.343 4.683 4.340 -0.000 0.000 0.283 115 Q C 0.377 176.365 176.000 -0.019 0.000 1.140 115 Q CA 0.893 56.691 55.803 -0.008 0.000 0.981 115 Q CB 0.357 29.094 28.738 -0.003 0.000 1.310 115 Q HN 0.641 nan 8.270 nan 0.000 0.483 116 Q N 0.392 120.182 119.800 -0.017 0.000 2.241 116 Q HA 0.724 5.064 4.340 -0.000 0.000 0.262 116 Q C -1.669 174.313 176.000 -0.030 0.000 1.014 116 Q CA -0.726 55.058 55.803 -0.031 0.000 0.885 116 Q CB 1.987 30.714 28.738 -0.018 0.000 1.311 116 Q HN 0.453 nan 8.270 nan 0.000 0.461 117 V N 2.041 121.923 119.914 -0.053 0.000 3.204 117 V HA 0.838 4.958 4.120 -0.000 0.000 0.298 117 V C -2.008 174.065 176.094 -0.035 0.000 1.328 117 V CA -0.386 61.894 62.300 -0.034 0.000 1.035 117 V CB 2.247 34.044 31.823 -0.042 0.000 1.095 117 V HN 0.701 nan 8.190 nan 0.000 0.442 118 V N 3.466 123.396 119.914 0.027 0.000 3.225 118 V HA 0.949 5.069 4.120 -0.000 0.000 0.293 118 V C -0.807 175.367 176.094 0.133 0.000 1.405 118 V CA 0.193 62.540 62.300 0.079 0.000 1.038 118 V CB 2.200 34.072 31.823 0.082 0.000 1.123 118 V HN 2.012 nan 8.190 nan 0.000 0.447 119 A N 2.350 125.282 122.820 0.187 0.000 2.350 119 A HA 1.079 5.399 4.320 -0.000 0.000 0.324 119 A C 0.098 177.860 177.584 0.297 0.000 1.118 119 A CA 0.124 52.318 52.037 0.261 0.000 0.783 119 A CB 1.613 20.763 19.000 0.251 0.000 1.236 119 A HN 2.532 nan 8.150 nan 0.000 0.457 120 G N 0.704 109.747 108.800 0.405 0.000 2.336 120 G HA2 0.403 4.363 3.960 -0.000 0.000 0.300 120 G HA3 0.403 4.363 3.960 -0.000 0.000 0.300 120 G C -3.035 172.032 174.900 0.278 0.000 1.375 120 G CA -0.058 45.263 45.100 0.367 0.000 0.885 120 G HN 0.323 nan 8.290 nan 0.000 0.599 121 P HA 0.090 nan 4.420 nan 0.000 0.217 121 P C 1.330 178.578 177.300 -0.086 0.000 1.154 121 P CA 1.717 64.874 63.100 0.095 0.000 0.841 121 P CB -0.004 31.666 31.700 -0.050 0.000 0.788 122 D N 0.615 120.989 120.400 -0.044 0.000 2.149 122 D HA -0.095 4.544 4.640 -0.000 0.000 0.198 122 D C 0.801 177.100 176.300 -0.003 0.000 0.990 122 D CA 0.527 54.499 54.000 -0.045 0.000 0.839 122 D CB -1.307 39.489 40.800 -0.005 0.000 0.948 122 D HN 0.105 nan 8.370 nan 0.000 0.460 123 A N 1.649 124.499 122.820 0.049 0.000 2.616 123 A HA 0.145 4.464 4.320 -0.000 0.000 0.234 123 A C -1.796 175.814 177.584 0.043 0.000 1.024 123 A CA -0.591 51.484 52.037 0.063 0.000 0.758 123 A CB -0.320 18.744 19.000 0.108 0.000 0.939 123 A HN 0.240 nan 8.150 nan 0.000 0.510 124 P HA 0.174 nan 4.420 nan 0.000 0.280 124 P C -0.387 176.936 177.300 0.038 0.000 1.244 124 P CA -0.351 62.767 63.100 0.030 0.000 0.784 124 P CB 0.707 32.422 31.700 0.026 0.000 0.913 125 I N 4.081 124.672 120.570 0.035 0.000 2.455 125 I HA 0.023 4.193 4.170 -0.000 0.000 0.303 125 I C 1.009 177.148 176.117 0.037 0.000 1.180 125 I CA 0.922 62.245 61.300 0.038 0.000 1.469 125 I CB -1.510 36.511 38.000 0.036 0.000 1.480 125 I HN 0.517 nan 8.210 nan 0.000 0.669 126 Q N 3.519 123.344 119.800 0.042 0.000 2.472 126 Q HA 0.423 4.763 4.340 -0.000 0.000 0.281 126 Q C -0.973 175.059 176.000 0.053 0.000 0.997 126 Q CA -0.979 54.849 55.803 0.042 0.000 0.828 126 Q CB 1.852 30.611 28.738 0.035 0.000 1.443 126 Q HN -0.000 nan 8.270 nan 0.000 0.390 127 V N 1.829 121.778 119.914 0.059 0.000 2.800 127 V HA 0.053 4.173 4.120 -0.000 0.000 0.299 127 V C 1.509 177.654 176.094 0.085 0.000 1.151 127 V CA 2.204 64.552 62.300 0.081 0.000 1.297 127 V CB -0.578 31.286 31.823 0.069 0.000 0.835 127 V HN 1.182 nan 8.190 nan 0.000 0.484 128 G N 3.578 112.451 108.800 0.122 0.000 2.213 128 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.236 128 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.236 128 G C 0.127 175.078 174.900 0.086 0.000 0.991 128 G CA 0.037 45.205 45.100 0.113 0.000 0.629 128 G HN 0.645 nan 8.290 nan 0.000 0.517 129 N N 1.271 120.016 118.700 0.075 0.000 2.479 129 N HA 0.653 5.393 4.740 -0.000 0.000 0.285 129 N C 0.225 175.794 175.510 0.098 0.000 1.075 129 N CA 0.630 53.731 53.050 0.085 0.000 0.967 129 N CB 1.673 40.206 38.487 0.076 0.000 1.137 129 N HN 0.700 nan 8.380 nan 0.000 0.472 130 A N 1.824 124.742 122.820 0.164 0.000 2.306 130 A HA 0.838 5.158 4.320 -0.000 0.000 0.330 130 A C -0.849 176.902 177.584 0.278 0.000 1.146 130 A CA -0.311 51.873 52.037 0.244 0.000 0.827 130 A CB 0.436 19.659 19.000 0.371 0.000 1.178 130 A HN 0.522 nan 8.150 nan 0.000 0.490 131 L N -0.352 120.886 121.223 0.026 0.000 2.794 131 L HA 0.479 4.818 4.340 -0.000 0.000 0.261 131 L C -2.967 173.448 176.870 -0.759 0.000 0.989 131 L CA -1.508 53.120 54.840 -0.353 0.000 0.900 131 L CB 0.950 42.999 42.059 -0.017 0.000 1.473 131 L HN 0.292 nan 8.230 nan 0.000 0.414 132 P HA 0.258 nan 4.420 nan 0.000 0.268 132 P C 0.950 178.003 177.300 -0.411 0.000 1.205 132 P CA -0.166 62.530 63.100 -0.672 0.000 0.771 132 P CB 0.585 31.887 31.700 -0.664 0.000 0.858 133 L N 2.675 123.741 121.223 -0.261 0.000 2.129 133 L HA -0.239 4.101 4.340 -0.000 0.000 0.212 133 L C 2.538 179.292 176.870 -0.194 0.000 1.087 133 L CA 1.631 56.374 54.840 -0.162 0.000 0.757 133 L CB -0.702 41.306 42.059 -0.084 0.000 0.896 133 L HN 0.511 nan 8.230 nan 0.000 0.434 134 R N 0.556 120.848 120.500 -0.346 0.000 2.105 134 R HA -0.187 4.152 4.340 -0.000 0.000 0.239 134 R C 1.620 177.786 176.300 -0.222 0.000 1.135 134 R CA 1.734 57.620 56.100 -0.358 0.000 0.967 134 R CB -0.810 29.152 30.300 -0.562 0.000 0.861 134 R HN 0.293 nan 8.270 nan 0.000 0.442 135 F N 1.308 121.218 119.950 -0.066 0.000 2.664 135 F HA 0.367 4.894 4.527 -0.000 0.000 0.301 135 F C 0.371 176.143 175.800 -0.046 0.000 1.126 135 F CA -0.741 57.227 58.000 -0.054 0.000 1.373 135 F CB 0.310 39.273 39.000 -0.063 0.000 1.042 135 F HN -0.105 nan 8.300 nan 0.000 0.535 136 I N 1.290 121.902 120.570 0.069 0.000 2.404 136 I HA 0.298 4.468 4.170 -0.000 0.000 0.293 136 I C -2.425 173.714 176.117 0.036 0.000 0.992 136 I CA -2.537 58.790 61.300 0.045 0.000 1.149 136 I CB 1.360 39.363 38.000 0.005 0.000 1.315 136 I HN -0.257 nan 8.210 nan 0.000 0.446 137 P HA -0.036 nan 4.420 nan 0.000 0.262 137 P C -0.169 177.143 177.300 0.021 0.000 1.199 137 P CA -0.045 63.074 63.100 0.031 0.000 0.763 137 P CB 0.427 32.144 31.700 0.029 0.000 0.790 138 V N 4.410 124.334 119.914 0.018 0.000 2.584 138 V HA 0.219 4.339 4.120 -0.000 0.000 0.303 138 V C 1.366 177.468 176.094 0.014 0.000 1.035 138 V CA 2.178 64.486 62.300 0.013 0.000 1.172 138 V CB -0.514 31.315 31.823 0.011 0.000 0.896 138 V HN 0.976 nan 8.190 nan 0.000 0.486 139 G N 3.801 112.609 108.800 0.014 0.000 2.391 139 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.204 139 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.204 139 G C 0.376 175.287 174.900 0.018 0.000 1.012 139 G CA 0.303 45.412 45.100 0.015 0.000 0.651 139 G HN 1.661 nan 8.290 nan 0.000 0.494 140 T N 0.412 114.978 114.554 0.020 0.000 2.926 140 T HA 0.536 4.886 4.350 -0.000 0.000 0.307 140 T C 0.683 175.400 174.700 0.027 0.000 1.059 140 T CA 0.122 62.237 62.100 0.025 0.000 1.122 140 T CB 1.840 70.724 68.868 0.026 0.000 0.972 140 T HN 1.675 nan 8.240 nan 0.000 0.545 141 V N 0.908 120.844 119.914 0.036 0.000 2.567 141 V HA 0.849 4.969 4.120 -0.000 0.000 0.289 141 V C 0.122 176.251 176.094 0.059 0.000 1.049 141 V CA -0.834 61.494 62.300 0.046 0.000 0.969 141 V CB 0.946 32.800 31.823 0.052 0.000 0.995 141 V HN 0.948 nan 8.190 nan 0.000 0.471 142 V N 4.472 124.422 119.914 0.060 0.000 3.159 142 V HA 0.761 4.881 4.120 -0.000 0.000 0.308 142 V C -1.043 175.105 176.094 0.089 0.000 1.190 142 V CA -0.253 62.075 62.300 0.045 0.000 1.037 142 V CB 2.311 34.126 31.823 -0.012 0.000 1.060 142 V HN 1.450 nan 8.190 nan 0.000 0.437 143 H N 2.311 121.399 119.070 0.031 0.000 2.941 143 H HA 0.723 5.279 4.556 -0.000 0.000 0.344 143 H C 0.127 175.471 175.328 0.027 0.000 1.235 143 H CA -0.375 55.686 56.048 0.022 0.000 1.149 143 H CB 1.692 31.467 29.762 0.023 0.000 1.885 143 H HN 2.014 nan 8.280 nan 0.000 0.558 144 A N 0.425 123.301 122.820 0.093 0.000 2.822 144 A HA -0.155 4.165 4.320 -0.000 0.000 0.287 144 A C 0.086 177.646 177.584 -0.039 0.000 1.479 144 A CA 0.770 52.810 52.037 0.005 0.000 0.779 144 A CB -2.650 16.389 19.000 0.064 0.000 1.022 144 A HN 0.501 nan 8.150 nan 0.000 0.532 145 V N 0.055 119.954 119.914 -0.025 0.000 2.963 145 V HA 0.227 4.347 4.120 -0.000 0.000 0.306 145 V C 1.029 177.131 176.094 0.013 0.000 1.077 145 V CA 0.225 62.525 62.300 0.001 0.000 1.124 145 V CB 1.188 33.010 31.823 -0.001 0.000 0.987 145 V HN 0.629 nan 8.190 nan 0.000 0.487 146 E N 0.810 121.050 120.200 0.067 0.000 2.283 146 E HA 0.319 4.669 4.350 -0.000 0.000 0.267 146 E C 0.197 176.823 176.600 0.042 0.000 1.045 146 E CA -0.693 55.761 56.400 0.089 0.000 0.884 146 E CB 1.603 31.422 29.700 0.197 0.000 1.106 146 E HN 0.492 nan 8.360 nan 0.000 0.408 147 L N 1.215 122.451 121.223 0.021 0.000 2.347 147 L HA 0.202 4.542 4.340 -0.000 0.000 0.196 147 L C 0.142 176.994 176.870 -0.030 0.000 1.072 147 L CA 1.248 56.075 54.840 -0.023 0.000 0.817 147 L CB 0.329 42.360 42.059 -0.047 0.000 1.029 147 L HN 0.470 nan 8.230 nan 0.000 0.478 148 E N 0.444 120.630 120.200 -0.024 0.000 2.221 148 E HA 0.316 4.666 4.350 -0.000 0.000 0.268 148 E C -2.419 174.160 176.600 -0.036 0.000 0.933 148 E CA -2.449 53.921 56.400 -0.049 0.000 0.809 148 E CB 1.381 31.037 29.700 -0.073 0.000 1.190 148 E HN 0.003 nan 8.360 nan 0.000 0.406 149 P HA -0.024 nan 4.420 nan 0.000 0.271 149 P C -0.464 176.698 177.300 -0.230 0.000 1.218 149 P CA 0.007 63.011 63.100 -0.160 0.000 0.780 149 P CB 0.723 32.265 31.700 -0.265 0.000 0.901 150 K N 0.514 120.633 120.400 -0.469 0.000 3.495 150 K HA -0.184 4.136 4.320 -0.000 0.000 0.315 150 K C 0.902 177.554 176.600 0.086 0.000 1.301 150 K CA 1.347 57.243 56.287 -0.651 0.000 0.985 150 K CB -1.716 30.489 32.500 -0.492 0.000 1.244 150 K HN 0.619 nan 8.250 nan 0.000 0.433 151 K N 0.720 121.210 120.400 0.151 0.000 2.404 151 K HA 0.129 4.449 4.320 -0.000 0.000 0.194 151 K C 0.817 177.575 176.600 0.264 0.000 1.023 151 K CA 0.651 57.046 56.287 0.180 0.000 1.094 151 K CB 0.474 33.015 32.500 0.069 0.000 0.841 151 K HN 0.452 nan 8.250 nan 0.000 0.523 152 G N 1.240 110.313 108.800 0.454 0.000 2.712 152 G HA2 -0.129 3.831 3.960 -0.000 0.000 0.686 152 G HA3 -0.129 3.831 3.960 -0.000 0.000 0.686 152 G C -0.422 174.559 174.900 0.135 0.000 1.321 152 G CA -0.649 44.610 45.100 0.266 0.000 0.813 152 G HN 0.278 nan 8.290 nan 0.000 0.599 153 A N 0.436 123.284 122.820 0.047 0.000 2.498 153 A HA 0.625 4.945 4.320 -0.000 0.000 0.239 153 A C 1.230 178.689 177.584 -0.208 0.000 1.068 153 A CA 1.324 53.309 52.037 -0.087 0.000 0.766 153 A CB 0.209 19.101 19.000 -0.180 0.000 1.003 153 A HN 1.260 nan 8.150 nan 0.000 0.497 154 K N 0.693 120.993 120.400 -0.167 0.000 2.613 154 K HA 0.202 4.521 4.320 -0.000 0.000 0.209 154 K C -1.111 175.414 176.600 -0.125 0.000 1.556 154 K CA -0.323 55.867 56.287 -0.162 0.000 1.017 154 K CB 0.151 32.602 32.500 -0.081 0.000 1.291 154 K HN 0.423 nan 8.250 nan 0.000 0.629 155 L N 0.952 122.116 121.223 -0.097 0.000 2.333 155 L HA 0.591 4.931 4.340 -0.000 0.000 0.269 155 L C 0.050 176.900 176.870 -0.033 0.000 1.010 155 L CA -0.576 54.231 54.840 -0.054 0.000 0.818 155 L CB 1.359 43.401 42.059 -0.030 0.000 1.306 155 L HN 0.249 nan 8.230 nan 0.000 0.430 156 A N 2.230 125.045 122.820 -0.008 0.000 2.091 156 A HA -0.210 4.109 4.320 -0.000 0.000 0.270 156 A C 0.968 178.576 177.584 0.039 0.000 1.368 156 A CA 1.332 53.384 52.037 0.026 0.000 0.745 156 A CB -1.180 17.857 19.000 0.062 0.000 1.173 156 A HN 0.821 nan 8.150 nan 0.000 0.322 157 R N -0.095 120.403 120.500 -0.003 0.000 2.517 157 R HA 0.445 4.784 4.340 -0.000 0.000 0.265 157 R C 0.850 177.146 176.300 -0.007 0.000 0.921 157 R CA 0.372 56.471 56.100 -0.002 0.000 1.054 157 R CB 0.367 30.619 30.300 -0.080 0.000 1.340 157 R HN 1.125 nan 8.270 nan 0.000 0.551 158 A N 2.039 124.852 122.820 -0.012 0.000 2.386 158 A HA 0.591 4.910 4.320 -0.000 0.000 0.248 158 A C 0.522 178.082 177.584 -0.040 0.000 1.082 158 A CA -0.168 51.854 52.037 -0.024 0.000 0.789 158 A CB 0.210 19.211 19.000 0.001 0.000 1.025 158 A HN 0.345 nan 8.150 nan 0.000 0.490 159 A N 0.799 123.567 122.820 -0.087 0.000 2.624 159 A HA 0.393 4.713 4.320 -0.000 0.000 0.231 159 A C 1.744 179.319 177.584 -0.015 0.000 1.034 159 A CA 0.994 52.983 52.037 -0.081 0.000 0.754 159 A CB -0.933 17.976 19.000 -0.150 0.000 0.953 159 A HN 2.777 nan 8.150 nan 0.000 0.509 160 G N 1.962 110.749 108.800 -0.021 0.000 2.309 160 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.286 160 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.286 160 G C 0.615 175.516 174.900 0.002 0.000 1.002 160 G CA 1.756 46.853 45.100 -0.006 0.000 0.786 160 G HN 2.195 nan 8.290 nan 0.000 0.511 161 T N -2.283 112.269 114.554 -0.003 0.000 2.824 161 T HA 0.794 5.144 4.350 -0.000 0.000 0.277 161 T C 0.183 174.900 174.700 0.028 0.000 0.975 161 T CA 0.477 62.585 62.100 0.014 0.000 0.966 161 T CB 2.129 71.007 68.868 0.016 0.000 1.054 161 T HN 1.788 nan 8.240 nan 0.000 0.533 162 S N -1.189 114.535 115.700 0.041 0.000 2.622 162 S HA 0.669 5.139 4.470 -0.000 0.000 0.275 162 S C -1.092 173.537 174.600 0.048 0.000 1.112 162 S CA -0.861 57.377 58.200 0.063 0.000 0.837 162 S CB 0.693 63.928 63.200 0.058 0.000 1.082 162 S HN 1.599 nan 8.310 nan 0.000 0.456 163 A N 0.737 123.588 122.820 0.052 0.000 2.413 163 A HA 0.892 5.212 4.320 -0.000 0.000 0.307 163 A C -0.856 176.746 177.584 0.031 0.000 1.087 163 A CA -0.729 51.328 52.037 0.032 0.000 0.750 163 A CB 1.986 21.000 19.000 0.023 0.000 1.296 163 A HN 0.891 nan 8.150 nan 0.000 0.423 164 Q N 1.196 121.008 119.800 0.022 0.000 2.375 164 Q HA 0.516 4.856 4.340 -0.000 0.000 0.271 164 Q C -1.318 174.690 176.000 0.013 0.000 1.074 164 Q CA -0.795 55.020 55.803 0.020 0.000 0.808 164 Q CB 1.371 30.121 28.738 0.019 0.000 1.327 164 Q HN 0.674 nan 8.270 nan 0.000 0.441 165 I N 3.608 124.185 120.570 0.012 0.000 2.416 165 I HA 0.013 4.183 4.170 -0.000 0.000 0.288 165 I C 0.597 176.719 176.117 0.009 0.000 1.051 165 I CA 0.343 61.648 61.300 0.008 0.000 1.375 165 I CB 1.293 39.297 38.000 0.006 0.000 1.407 165 I HN 0.804 nan 8.210 nan 0.000 0.516 166 Q N 3.748 123.552 119.800 0.008 0.000 2.396 166 Q HA 0.321 4.661 4.340 -0.000 0.000 0.209 166 Q C 0.416 176.421 176.000 0.008 0.000 0.906 166 Q CA 0.278 56.086 55.803 0.008 0.000 0.927 166 Q CB 0.847 29.589 28.738 0.008 0.000 1.069 166 Q HN 0.959 nan 8.270 nan 0.000 0.523 167 G N 0.033 108.838 108.800 0.008 0.000 2.316 167 G HA2 0.075 4.035 3.960 -0.000 0.000 0.468 167 G HA3 0.075 4.035 3.960 -0.000 0.000 0.468 167 G C -1.233 173.672 174.900 0.009 0.000 1.523 167 G CA -1.103 44.001 45.100 0.008 0.000 0.972 167 G HN 0.002 nan 8.290 nan 0.000 0.667 168 R N 0.653 121.156 120.500 0.005 0.000 2.652 168 R HA 0.768 5.107 4.340 -0.000 0.000 0.272 168 R C 0.214 176.520 176.300 0.011 0.000 1.162 168 R CA -0.421 55.680 56.100 0.002 0.000 1.199 168 R CB 0.319 30.610 30.300 -0.015 0.000 1.166 168 R HN 0.842 nan 8.270 nan 0.000 0.597 169 E N -0.715 119.492 120.200 0.012 0.000 2.503 169 E HA 0.195 4.545 4.350 -0.000 0.000 0.304 169 E C -0.477 176.131 176.600 0.013 0.000 1.096 169 E CA 0.488 56.899 56.400 0.018 0.000 0.621 169 E CB -0.516 29.207 29.700 0.038 0.000 1.270 169 E HN 0.928 nan 8.360 nan 0.000 0.404 170 G N 3.125 111.905 108.800 -0.033 0.000 2.475 170 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.223 170 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.223 170 G C 0.276 175.074 174.900 -0.169 0.000 1.201 170 G CA 0.075 45.126 45.100 -0.081 0.000 0.962 170 G HN 0.429 nan 8.290 nan 0.000 0.586 171 D N -0.030 120.174 120.400 -0.327 0.000 2.347 171 D HA 0.147 4.787 4.640 -0.000 0.000 0.215 171 D C 0.468 176.372 176.300 -0.660 0.000 0.976 171 D CA 0.975 54.650 54.000 -0.541 0.000 0.884 171 D CB 0.090 40.465 40.800 -0.708 0.000 0.915 171 D HN 0.238 nan 8.370 nan 0.000 0.526 172 Y N -0.025 120.143 120.300 -0.220 0.000 2.432 172 Y HA 0.387 4.937 4.550 -0.000 0.000 0.322 172 Y C 0.400 176.240 175.900 -0.100 0.000 1.246 172 Y CA -1.299 56.711 58.100 -0.150 0.000 1.268 172 Y CB 1.271 39.726 38.460 -0.009 0.000 1.276 172 Y HN -0.376 nan 8.280 nan 0.000 0.499 173 V N 3.683 123.681 119.914 0.139 0.000 2.789 173 V HA 0.542 4.662 4.120 -0.000 0.000 0.311 173 V C -0.907 175.213 176.094 0.045 0.000 1.073 173 V CA -0.960 61.370 62.300 0.050 0.000 0.921 173 V CB 1.592 33.415 31.823 0.002 0.000 1.009 173 V HN 0.640 nan 8.190 nan 0.000 0.426 174 I N 7.142 127.729 120.570 0.028 0.000 2.337 174 I HA 0.335 4.505 4.170 -0.000 0.000 0.291 174 I C -0.213 175.908 176.117 0.008 0.000 1.046 174 I CA 0.008 61.318 61.300 0.017 0.000 1.324 174 I CB 0.897 38.907 38.000 0.016 0.000 1.409 174 I HN 0.415 nan 8.210 nan 0.000 0.494 175 L N 6.817 128.041 121.223 0.002 0.000 2.325 175 L HA 0.535 4.875 4.340 -0.000 0.000 0.278 175 L C 0.179 177.050 176.870 0.002 0.000 1.023 175 L CA -0.740 54.101 54.840 0.001 0.000 0.811 175 L CB 1.721 43.778 42.059 -0.003 0.000 1.249 175 L HN 0.547 nan 8.230 nan 0.000 0.431 176 R N 3.087 123.590 120.500 0.005 0.000 2.239 176 R HA 0.494 4.833 4.340 -0.000 0.000 0.332 176 R C -0.906 175.398 176.300 0.007 0.000 0.988 176 R CA -0.606 55.497 56.100 0.005 0.000 0.859 176 R CB 0.651 30.955 30.300 0.007 0.000 1.148 176 R HN 0.535 nan 8.270 nan 0.000 0.482 177 L N 6.296 127.522 121.223 0.004 0.000 2.472 177 L HA 0.239 4.578 4.340 -0.000 0.000 0.260 177 L C -1.356 175.519 176.870 0.009 0.000 1.209 177 L CA -1.729 53.114 54.840 0.005 0.000 0.817 177 L CB 0.469 42.527 42.059 -0.002 0.000 1.106 177 L HN 0.478 nan 8.230 nan 0.000 0.479 178 P HA -0.248 nan 4.420 nan 0.000 0.215 178 P C 1.729 179.036 177.300 0.012 0.000 1.163 178 P CA 1.862 64.971 63.100 0.014 0.000 0.894 178 P CB 0.058 31.767 31.700 0.015 0.000 0.791 179 S N -1.813 113.892 115.700 0.009 0.000 2.387 179 S HA -0.100 4.370 4.470 -0.000 0.000 0.230 179 S C 1.815 176.420 174.600 0.008 0.000 1.035 179 S CA 1.800 60.005 58.200 0.008 0.000 1.014 179 S CB -1.383 61.820 63.200 0.005 0.000 0.836 179 S HN 0.355 nan 8.310 nan 0.000 0.466 180 G N 0.404 109.208 108.800 0.006 0.000 2.260 180 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.179 180 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.179 180 G C -0.165 174.737 174.900 0.004 0.000 1.002 180 G CA 0.122 45.226 45.100 0.006 0.000 0.677 180 G HN 0.764 nan 8.290 nan 0.000 0.486 181 E N 0.262 120.463 120.200 0.002 0.000 2.404 181 E HA 0.460 4.810 4.350 -0.000 0.000 0.261 181 E C -0.136 176.464 176.600 0.000 0.000 1.074 181 E CA -0.372 56.028 56.400 0.001 0.000 0.917 181 E CB 0.322 30.021 29.700 -0.001 0.000 0.965 181 E HN 0.259 nan 8.360 nan 0.000 0.433 182 L N 4.722 125.945 121.223 -0.000 0.000 2.277 182 L HA 0.404 4.744 4.340 -0.000 0.000 0.284 182 L C 0.147 177.017 176.870 -0.001 0.000 1.028 182 L CA -0.322 54.518 54.840 -0.000 0.000 0.835 182 L CB 0.981 43.040 42.059 0.000 0.000 1.215 182 L HN 0.476 nan 8.230 nan 0.000 0.425 183 R N 3.156 123.653 120.500 -0.005 0.000 2.637 183 R HA 0.442 4.782 4.340 -0.000 0.000 0.291 183 R C -0.772 175.515 176.300 -0.022 0.000 0.963 183 R CA -0.862 55.232 56.100 -0.009 0.000 0.901 183 R CB 1.739 32.025 30.300 -0.023 0.000 1.160 183 R HN 0.408 nan 8.270 nan 0.000 0.457 184 K N 2.599 122.982 120.400 -0.028 0.000 2.258 184 K HA 0.302 4.621 4.320 -0.000 0.000 0.284 184 K C -0.943 175.516 176.600 -0.236 0.000 1.051 184 K CA -0.425 55.816 56.287 -0.077 0.000 0.923 184 K CB 1.692 34.162 32.500 -0.050 0.000 1.046 184 K HN 0.234 nan 8.250 nan 0.000 0.474 185 V N 2.637 122.474 119.914 -0.129 0.000 2.680 185 V HA 0.113 4.233 4.120 -0.000 0.000 0.309 185 V C -0.152 176.074 176.094 0.220 0.000 1.052 185 V CA -1.020 61.233 62.300 -0.079 0.000 0.908 185 V CB 1.505 33.315 31.823 -0.020 0.000 1.001 185 V HN 0.778 nan 8.190 nan 0.000 0.431 186 H N 2.143 121.403 119.070 0.317 0.000 2.998 186 H HA 0.148 4.704 4.556 -0.000 0.000 0.353 186 H C 1.369 176.764 175.328 0.111 0.000 1.099 186 H CA 1.512 57.814 56.048 0.422 0.000 1.393 186 H CB 1.269 31.166 29.762 0.225 0.000 1.343 186 H HN 0.788 nan 8.280 nan 0.000 0.609 187 G N 2.643 111.302 108.800 -0.236 0.000 2.484 187 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.218 187 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.218 187 G C 1.061 175.898 174.900 -0.106 0.000 1.130 187 G CA 0.187 45.177 45.100 -0.182 0.000 0.784 187 G HN 0.634 nan 8.290 nan 0.000 0.543 188 E N -0.150 120.175 120.200 0.208 0.000 2.427 188 E HA 0.010 4.360 4.350 -0.000 0.000 0.196 188 E C 0.674 177.303 176.600 0.049 0.000 1.028 188 E CA -0.084 56.358 56.400 0.071 0.000 0.864 188 E CB -0.188 29.564 29.700 0.087 0.000 0.813 188 E HN 0.250 nan 8.360 nan 0.000 0.514 189 C N 2.573 121.929 119.300 0.092 0.000 2.651 189 C HA 0.095 4.554 4.460 -0.000 0.000 0.410 189 C C 1.049 176.108 174.990 0.116 0.000 1.372 189 C CA -0.789 58.304 59.018 0.125 0.000 1.707 189 C CB -1.666 26.140 27.740 0.109 0.000 2.501 189 C HN 0.189 nan 8.230 nan 0.000 0.598 190 Y N 1.385 121.771 120.300 0.142 0.000 2.142 190 Y HA 0.391 4.940 4.550 -0.000 0.000 0.367 190 Y C 0.823 176.773 175.900 0.084 0.000 1.278 190 Y CA 1.075 59.267 58.100 0.155 0.000 1.724 190 Y CB 0.313 38.948 38.460 0.292 0.000 1.476 190 Y HN 0.840 nan 8.280 nan 0.000 0.685 191 A N 0.355 123.282 122.820 0.180 0.000 2.541 191 A HA 0.372 4.692 4.320 -0.000 0.000 0.312 191 A C -0.904 176.666 177.584 -0.023 0.000 1.025 191 A CA -0.343 51.717 52.037 0.038 0.000 0.887 191 A CB -0.088 18.903 19.000 -0.013 0.000 1.189 191 A HN 0.625 nan 8.150 nan 0.000 0.377 192 T N 1.286 115.737 114.554 -0.172 0.000 2.806 192 T HA 0.534 4.884 4.350 -0.000 0.000 0.290 192 T C 0.372 174.890 174.700 -0.303 0.000 0.966 192 T CA 0.277 62.248 62.100 -0.216 0.000 1.060 192 T CB 0.723 69.474 68.868 -0.195 0.000 0.927 192 T HN 2.113 nan 8.240 nan 0.000 0.485 193 V N 5.565 125.436 119.914 -0.072 0.000 2.673 193 V HA 0.598 4.718 4.120 -0.000 0.000 0.303 193 V C 0.762 176.933 176.094 0.129 0.000 1.046 193 V CA 1.469 63.779 62.300 0.016 0.000 1.126 193 V CB -0.422 31.426 31.823 0.042 0.000 0.934 193 V HN 1.662 nan 8.190 nan 0.000 0.487 194 G N 3.692 112.596 108.800 0.173 0.000 2.434 194 G HA2 0.468 4.428 3.960 -0.000 0.000 0.671 194 G HA3 0.468 4.428 3.960 -0.000 0.000 0.671 194 G C -0.393 174.691 174.900 0.307 0.000 1.280 194 G CA -0.258 44.974 45.100 0.220 0.000 0.975 194 G HN 2.104 nan 8.290 nan 0.000 0.510 195 A N -1.197 121.698 122.820 0.124 0.000 2.281 195 A HA 0.811 5.131 4.320 -0.000 0.000 0.329 195 A C 1.558 179.026 177.584 -0.193 0.000 1.122 195 A CA 0.416 52.471 52.037 0.029 0.000 0.850 195 A CB 1.389 20.397 19.000 0.013 0.000 1.207 195 A HN 1.789 nan 8.150 nan 0.000 0.495 196 V N 0.862 120.657 119.914 -0.199 0.000 2.720 196 V HA 0.163 4.283 4.120 -0.000 0.000 0.256 196 V C 1.464 177.440 176.094 -0.196 0.000 1.082 196 V CA 1.520 63.643 62.300 -0.295 0.000 1.101 196 V CB -2.071 29.666 31.823 -0.143 0.000 0.693 196 V HN 1.984 nan 8.190 nan 0.000 0.479 197 G N 0.594 109.328 108.800 -0.109 0.000 2.731 197 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.686 197 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.686 197 G C 0.038 174.913 174.900 -0.041 0.000 1.395 197 G CA 0.144 45.204 45.100 -0.067 0.000 0.870 197 G HN 1.091 nan 8.290 nan 0.000 0.591 198 N N -1.349 117.345 118.700 -0.010 0.000 2.688 198 N HA 0.032 4.772 4.740 -0.000 0.000 0.261 198 N C 1.077 176.610 175.510 0.039 0.000 1.116 198 N CA 1.069 54.130 53.050 0.017 0.000 0.689 198 N CB -1.087 37.404 38.487 0.007 0.000 0.882 198 N HN 2.081 nan 8.380 nan 0.000 0.554 199 A N 0.783 123.625 122.820 0.036 0.000 2.238 199 A HA 0.047 4.367 4.320 -0.000 0.000 0.210 199 A C 1.495 179.115 177.584 0.059 0.000 1.179 199 A CA 0.534 52.600 52.037 0.048 0.000 0.827 199 A CB 0.179 19.195 19.000 0.025 0.000 0.856 199 A HN 0.629 nan 8.150 nan 0.000 0.488 200 D N -0.767 119.665 120.400 0.054 0.000 2.348 200 D HA -0.119 4.521 4.640 -0.000 0.000 0.216 200 D C 1.437 177.767 176.300 0.049 0.000 0.970 200 D CA 0.922 54.943 54.000 0.034 0.000 0.889 200 D CB -0.109 40.699 40.800 0.014 0.000 0.912 200 D HN 0.699 nan 8.370 nan 0.000 0.524 201 H N 2.750 121.821 119.070 0.001 0.000 2.289 201 H HA -0.188 4.367 4.556 -0.000 0.000 0.294 201 H C 1.875 177.209 175.328 0.011 0.000 1.095 201 H CA 2.567 58.622 56.048 0.012 0.000 1.256 201 H CB -0.003 29.769 29.762 0.016 0.000 1.359 201 H HN 0.113 nan 8.280 nan 0.000 0.487 202 K N -0.514 119.841 120.400 -0.074 0.000 2.520 202 K HA -0.121 4.199 4.320 -0.000 0.000 0.197 202 K C 0.878 177.400 176.600 -0.131 0.000 1.044 202 K CA 1.642 57.852 56.287 -0.128 0.000 0.938 202 K CB 0.042 32.532 32.500 -0.017 0.000 0.767 202 K HN 0.345 nan 8.250 nan 0.000 0.481 203 N N 1.352 119.987 118.700 -0.109 0.000 2.282 203 N HA 0.113 4.853 4.740 -0.000 0.000 0.185 203 N C 0.599 176.062 175.510 -0.078 0.000 1.099 203 N CA 0.049 53.053 53.050 -0.077 0.000 0.878 203 N CB 0.138 38.601 38.487 -0.041 0.000 0.993 203 N HN 0.409 nan 8.380 nan 0.000 0.481 204 I N -0.346 120.159 120.570 -0.108 0.000 2.618 204 I HA 0.128 4.298 4.170 -0.000 0.000 0.284 204 I C -0.092 175.990 176.117 -0.059 0.000 1.146 204 I CA -0.312 60.952 61.300 -0.061 0.000 1.425 204 I CB 0.477 38.453 38.000 -0.039 0.000 1.383 204 I HN -0.388 nan 8.210 nan 0.000 0.562 205 V N 7.832 127.736 119.914 -0.017 0.000 2.334 205 V HA 0.115 4.235 4.120 -0.000 0.000 0.267 205 V C 1.268 177.357 176.094 -0.008 0.000 1.040 205 V CA -0.343 61.944 62.300 -0.021 0.000 0.866 205 V CB 0.975 32.795 31.823 -0.005 0.000 1.019 205 V HN 0.837 nan 8.190 nan 0.000 0.468 206 L N 4.000 125.201 121.223 -0.037 0.000 2.030 206 L HA -0.277 4.062 4.340 -0.000 0.000 0.222 206 L C 2.069 178.892 176.870 -0.078 0.000 1.082 206 L CA 2.437 57.242 54.840 -0.058 0.000 0.785 206 L CB -0.509 41.502 42.059 -0.081 0.000 0.895 206 L HN 0.975 nan 8.230 nan 0.000 0.439 207 G N -0.606 108.162 108.800 -0.053 0.000 4.677 207 G HA2 -0.289 3.670 3.960 -0.000 0.000 0.215 207 G HA3 -0.289 3.670 3.960 -0.000 0.000 0.215 207 G C 0.310 175.173 174.900 -0.062 0.000 1.506 207 G CA 0.315 45.396 45.100 -0.031 0.000 1.016 207 G HN 0.449 nan 8.290 nan 0.000 0.653 208 K N 0.805 121.116 120.400 -0.148 0.000 2.280 208 K HA 0.879 5.199 4.320 -0.000 0.000 0.234 208 K C 1.415 177.908 176.600 -0.177 0.000 1.028 208 K CA 0.104 56.298 56.287 -0.154 0.000 0.882 208 K CB 1.836 34.220 32.500 -0.192 0.000 1.194 208 K HN 0.858 nan 8.250 nan 0.000 0.458 209 A N 1.380 124.116 122.820 -0.139 0.000 1.902 209 A HA 0.004 4.324 4.320 -0.000 0.000 0.217 209 A C 1.281 178.759 177.584 -0.176 0.000 1.181 209 A CA 1.703 53.666 52.037 -0.123 0.000 0.623 209 A CB -1.209 17.743 19.000 -0.080 0.000 0.818 209 A HN 0.835 nan 8.150 nan 0.000 0.443 210 G N -3.257 105.403 108.800 -0.233 0.000 2.553 210 G HA2 0.352 4.312 3.960 -0.000 0.000 0.278 210 G HA3 0.352 4.312 3.960 -0.000 0.000 0.278 210 G C 0.599 175.074 174.900 -0.708 0.000 1.349 210 G CA 0.608 45.499 45.100 -0.348 0.000 1.037 210 G HN 0.918 nan 8.290 nan 0.000 0.508 211 R N -2.633 116.991 120.500 -1.460 0.000 2.902 211 R HA -0.252 4.088 4.340 -0.000 0.000 0.237 211 R C 1.919 177.930 176.300 -0.481 0.000 0.777 211 R CA 2.506 57.660 56.100 -1.576 0.000 1.747 211 R CB -1.790 27.768 30.300 -1.237 0.000 1.248 211 R HN 0.500 nan 8.270 nan 0.000 0.577 212 S N -0.558 114.946 115.700 -0.327 0.000 2.461 212 S HA 0.133 4.603 4.470 -0.000 0.000 0.228 212 S C 1.448 176.023 174.600 -0.043 0.000 1.005 212 S CA 0.814 58.943 58.200 -0.119 0.000 0.942 212 S CB -0.057 63.081 63.200 -0.104 0.000 0.776 212 S HN 0.368 nan 8.310 nan 0.000 0.514 213 R N 0.497 120.940 120.500 -0.095 0.000 2.062 213 R HA 0.085 4.425 4.340 -0.000 0.000 0.226 213 R C 1.852 178.284 176.300 0.220 0.000 1.125 213 R CA 0.895 57.025 56.100 0.050 0.000 0.966 213 R CB -1.007 29.322 30.300 0.049 0.000 0.861 213 R HN 0.506 nan 8.270 nan 0.000 0.433 214 W N 1.149 122.498 121.300 0.083 0.000 2.364 214 W HA -0.065 4.595 4.660 0.000 0.000 0.281 214 W C 1.538 178.131 176.519 0.124 0.000 1.219 214 W CA 0.415 57.827 57.345 0.112 0.000 1.220 214 W CB -0.933 28.597 29.460 0.118 0.000 1.127 214 W HN 0.017 nan 8.180 nan 0.000 0.556 215 L N 0.498 121.905 121.223 0.306 0.000 2.660 215 L HA 0.240 4.580 4.340 -0.000 0.000 0.238 215 L C 1.782 178.760 176.870 0.180 0.000 1.161 215 L CA 0.642 55.618 54.840 0.226 0.000 0.937 215 L CB -1.107 41.056 42.059 0.173 0.000 1.122 215 L HN 0.206 nan 8.230 nan 0.000 0.435 216 G N 0.762 109.673 108.800 0.185 0.000 2.155 216 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.257 216 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.257 216 G C 0.346 175.326 174.900 0.134 0.000 0.983 216 G CA -0.109 45.082 45.100 0.151 0.000 0.676 216 G HN 0.437 nan 8.290 nan 0.000 0.528 217 R N 0.791 121.366 120.500 0.125 0.000 2.246 217 R HA 0.389 4.729 4.340 -0.000 0.000 0.332 217 R C 0.847 177.215 176.300 0.112 0.000 0.974 217 R CA -0.724 55.451 56.100 0.125 0.000 0.837 217 R CB 0.762 31.125 30.300 0.106 0.000 1.145 217 R HN 0.244 nan 8.270 nan 0.000 0.467 218 R N 2.868 123.455 120.500 0.146 0.000 2.583 218 R HA 0.263 4.603 4.340 -0.000 0.000 0.268 218 R C -2.044 174.323 176.300 0.111 0.000 1.101 218 R CA -1.738 54.442 56.100 0.133 0.000 1.180 218 R CB 0.094 30.494 30.300 0.167 0.000 1.128 218 R HN 0.398 nan 8.270 nan 0.000 0.568 219 P HA -0.041 nan 4.420 nan 0.000 0.265 219 P C -0.981 176.178 177.300 -0.236 0.000 1.193 219 P CA 0.405 63.482 63.100 -0.038 0.000 0.765 219 P CB 0.377 32.066 31.700 -0.020 0.000 0.823 220 H N 1.992 120.729 119.070 -0.555 0.000 2.597 220 H HA 0.395 4.951 4.556 -0.000 0.000 0.303 220 H C -0.471 174.456 175.328 -0.668 0.000 1.057 220 H CA -0.882 54.445 56.048 -1.202 0.000 1.261 220 H CB 0.844 30.134 29.762 -0.787 0.000 1.397 220 H HN 0.193 nan 8.280 nan 0.000 0.461 221 V N 6.406 125.988 119.914 -0.553 0.000 2.509 221 V HA 0.385 4.505 4.120 -0.000 0.000 0.284 221 V C -0.023 176.047 176.094 -0.041 0.000 1.047 221 V CA -0.694 61.521 62.300 -0.141 0.000 0.952 221 V CB 0.805 32.603 31.823 -0.041 0.000 0.988 221 V HN 0.875 nan 8.190 nan 0.000 0.469 222 R N 4.572 125.057 120.500 -0.025 0.000 2.679 222 R HA 0.251 4.591 4.340 -0.000 0.000 0.268 222 R C 1.521 177.718 176.300 -0.172 0.000 1.044 222 R CA 0.505 56.572 56.100 -0.055 0.000 1.105 222 R CB 0.425 30.688 30.300 -0.062 0.000 0.989 222 R HN 0.992 nan 8.270 nan 0.000 0.447 223 G N 2.008 110.587 108.800 -0.369 0.000 2.666 223 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.215 223 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.215 223 G C 0.224 174.867 174.900 -0.429 0.000 1.294 223 G CA 0.641 45.158 45.100 -0.971 0.000 0.811 223 G HN 0.743 nan 8.290 nan 0.000 0.594 224 A N -0.391 122.313 122.820 -0.192 0.000 2.505 224 A HA 0.546 4.865 4.320 -0.000 0.000 0.271 224 A C 1.046 178.580 177.584 -0.083 0.000 1.112 224 A CA 1.329 53.322 52.037 -0.074 0.000 0.781 224 A CB -0.294 18.678 19.000 -0.047 0.000 1.059 224 A HN 1.973 nan 8.150 nan 0.000 0.508 225 A N 2.173 124.953 122.820 -0.066 0.000 2.445 225 A HA 0.065 4.384 4.320 -0.000 0.000 0.219 225 A C 0.581 178.141 177.584 -0.040 0.000 2.870 225 A CA 0.530 52.537 52.037 -0.051 0.000 1.568 225 A CB -1.450 17.516 19.000 -0.057 0.000 0.172 225 A HN 0.657 nan 8.150 nan 0.000 0.541 226 M N 0.070 119.642 119.600 -0.048 0.000 2.416 226 M HA 0.497 4.977 4.480 -0.000 0.000 0.227 226 M C -0.037 176.257 176.300 -0.010 0.000 1.063 226 M CA -0.519 54.767 55.300 -0.024 0.000 1.192 226 M CB 0.062 32.652 32.600 -0.018 0.000 1.274 226 M HN 0.321 nan 8.290 nan 0.000 0.645 227 N N -0.667 118.033 118.700 0.001 0.000 2.328 227 N HA 0.351 5.091 4.740 -0.000 0.000 0.299 227 N C -2.311 173.207 175.510 0.013 0.000 1.179 227 N CA -1.309 51.743 53.050 0.005 0.000 0.793 227 N CB 1.068 39.554 38.487 -0.000 0.000 1.366 227 N HN 0.186 nan 8.380 nan 0.000 0.493 228 P HA -0.284 nan 4.420 nan 0.000 0.222 228 P C 0.994 178.295 177.300 0.002 0.000 1.155 228 P CA 1.366 64.474 63.100 0.013 0.000 0.890 228 P CB 0.148 31.852 31.700 0.007 0.000 0.790 229 V N -1.141 118.771 119.914 -0.004 0.000 2.379 229 V HA -0.187 3.932 4.120 -0.000 0.000 0.245 229 V C 1.877 177.954 176.094 -0.027 0.000 1.044 229 V CA 2.149 64.441 62.300 -0.014 0.000 1.036 229 V CB -1.376 30.441 31.823 -0.011 0.000 0.664 229 V HN 0.092 nan 8.190 nan 0.000 0.453 230 D N -1.174 119.217 120.400 -0.016 0.000 2.149 230 D HA -0.020 4.620 4.640 -0.000 0.000 0.201 230 D C 0.904 177.186 176.300 -0.030 0.000 0.972 230 D CA 1.392 55.378 54.000 -0.024 0.000 0.835 230 D CB 0.067 40.865 40.800 -0.004 0.000 0.966 230 D HN 0.549 nan 8.370 nan 0.000 0.476 231 H N -1.289 117.700 119.070 -0.135 0.000 3.042 231 H HA 0.120 4.676 4.556 -0.000 0.000 0.346 231 H C -2.155 173.089 175.328 -0.139 0.000 1.294 231 H CA -1.164 54.766 56.048 -0.196 0.000 1.141 231 H CB 2.604 32.241 29.762 -0.209 0.000 1.872 231 H HN -0.310 nan 8.280 nan 0.000 0.541 232 P HA -0.061 nan 4.420 nan 0.000 0.221 232 P C 0.857 178.329 177.300 0.288 0.000 1.150 232 P CA 1.284 64.426 63.100 0.070 0.000 0.800 232 P CB 0.450 32.117 31.700 -0.054 0.000 0.787 233 H N -0.191 119.068 119.070 0.314 0.000 2.428 233 H HA 0.077 4.632 4.556 -0.000 0.000 0.296 233 H C 1.434 176.750 175.328 -0.019 0.000 1.062 233 H CA -0.226 55.849 56.048 0.045 0.000 1.350 233 H CB -0.323 29.369 29.762 -0.117 0.000 1.403 233 H HN 0.168 nan 8.280 nan 0.000 0.533 234 G N 0.254 109.118 108.800 0.106 0.000 2.562 234 G HA2 0.302 4.262 3.960 -0.000 0.000 0.233 234 G HA3 0.302 4.262 3.960 -0.000 0.000 0.233 234 G C 0.513 175.430 174.900 0.028 0.000 1.266 234 G CA 0.393 45.513 45.100 0.034 0.000 0.852 234 G HN 0.639 nan 8.290 nan 0.000 0.581 235 G N -0.687 108.117 108.800 0.007 0.000 2.384 235 G HA2 0.539 4.499 3.960 -0.000 0.000 0.204 235 G HA3 0.539 4.499 3.960 -0.000 0.000 0.204 235 G C 0.525 175.423 174.900 -0.004 0.000 1.237 235 G CA 0.519 45.621 45.100 0.004 0.000 1.060 235 G HN 2.829 nan 8.290 nan 0.000 0.514 236 G N -0.565 108.232 108.800 -0.005 0.000 3.284 236 G HA2 0.212 4.172 3.960 -0.000 0.000 0.665 236 G HA3 0.212 4.172 3.960 -0.000 0.000 0.665 236 G C -0.113 174.780 174.900 -0.011 0.000 0.894 236 G CA 0.706 45.800 45.100 -0.010 0.000 0.838 236 G HN 1.073 nan 8.290 nan 0.000 0.501 237 E N 1.128 121.322 120.200 -0.010 0.000 2.328 237 E HA 0.411 4.761 4.350 -0.000 0.000 0.265 237 E C 1.152 177.744 176.600 -0.013 0.000 1.057 237 E CA 1.080 57.474 56.400 -0.010 0.000 0.916 237 E CB 0.631 30.326 29.700 -0.008 0.000 0.993 237 E HN 2.070 nan 8.360 nan 0.000 0.446 238 G N 4.097 112.888 108.800 -0.014 0.000 2.460 238 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.259 238 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.259 238 G C 0.036 174.925 174.900 -0.019 0.000 0.959 238 G CA 0.619 45.710 45.100 -0.016 0.000 1.330 238 G HN 0.670 nan 8.290 nan 0.000 0.451 239 R N -1.328 119.158 120.500 -0.023 0.000 1.270 239 R HA 0.192 4.532 4.340 -0.000 0.000 0.409 239 R C 0.332 176.614 176.300 -0.031 0.000 1.343 239 R CA 2.258 58.342 56.100 -0.028 0.000 1.285 239 R CB -0.929 29.355 30.300 -0.027 0.000 3.625 239 R HN 2.439 nan 8.270 nan 0.000 0.485 240 A N 4.920 127.716 122.820 -0.040 0.000 2.567 240 A HA 0.863 5.183 4.320 -0.000 0.000 0.289 240 A C -2.526 175.020 177.584 -0.064 0.000 1.177 240 A CA -0.502 51.508 52.037 -0.045 0.000 0.694 240 A CB 1.693 20.668 19.000 -0.041 0.000 1.292 240 A HN 0.622 nan 8.150 nan 0.000 0.425 241 P HA 0.534 nan 4.420 nan 0.000 0.199 241 P C -0.004 177.207 177.300 -0.148 0.000 1.878 241 P CA -0.384 62.658 63.100 -0.097 0.000 1.202 241 P CB 0.962 32.620 31.700 -0.070 0.000 1.719 242 R N 1.637 121.998 120.500 -0.232 0.000 3.937 242 R HA -0.217 4.123 4.340 -0.000 0.000 0.317 242 R C 1.221 177.410 176.300 -0.185 0.000 0.307 242 R CA 2.676 58.535 56.100 -0.403 0.000 1.084 242 R CB -2.201 27.828 30.300 -0.451 0.000 0.948 242 R HN 0.635 nan 8.270 nan 0.000 0.579 243 G N -0.454 108.265 108.800 -0.134 0.000 2.731 243 G HA2 0.077 4.037 3.960 -0.000 0.000 0.219 243 G HA3 0.077 4.037 3.960 -0.000 0.000 0.219 243 G C -0.768 174.110 174.900 -0.035 0.000 0.989 243 G CA 0.198 45.263 45.100 -0.059 0.000 0.871 243 G HN 0.511 nan 8.290 nan 0.000 0.591 244 R N -0.173 120.297 120.500 -0.051 0.000 1.181 244 R HA -0.083 4.257 4.340 -0.000 0.000 0.422 244 R C -3.200 173.112 176.300 0.020 0.000 1.335 244 R CA 0.831 56.922 56.100 -0.015 0.000 1.047 244 R CB -0.728 29.570 30.300 -0.004 0.000 3.189 244 R HN 0.334 nan 8.270 nan 0.000 0.504 245 P HA 0.385 nan 4.420 nan 0.000 0.310 245 P C -2.690 174.676 177.300 0.110 0.000 1.553 245 P CA -1.668 61.461 63.100 0.049 0.000 1.179 245 P CB 1.909 33.641 31.700 0.053 0.000 1.175 246 P HA 0.016 nan 4.420 nan 0.000 0.254 246 P C -0.662 176.798 177.300 0.268 0.000 1.094 246 P CA 1.366 64.613 63.100 0.245 0.000 0.763 246 P CB -0.257 31.531 31.700 0.147 0.000 0.670 247 A N 2.812 125.827 122.820 0.326 0.000 2.515 247 A HA 0.713 5.033 4.320 -0.000 0.000 0.296 247 A C 0.049 177.397 177.584 -0.393 0.000 1.094 247 A CA -0.270 51.736 52.037 -0.052 0.000 0.718 247 A CB 1.343 20.313 19.000 -0.050 0.000 1.307 247 A HN 0.450 nan 8.150 nan 0.000 0.408 248 S N 1.023 116.315 115.700 -0.680 0.000 2.645 248 S HA 0.505 4.975 4.470 -0.000 0.000 0.266 248 S C -1.594 172.299 174.600 -1.178 0.000 1.258 248 S CA -0.639 56.981 58.200 -0.967 0.000 0.990 248 S CB 0.693 62.832 63.200 -1.768 0.000 0.967 248 S HN 0.533 nan 8.310 nan 0.000 0.556 249 P HA -0.093 nan 4.420 nan 0.000 0.221 249 P C 0.611 177.188 177.300 -1.204 0.000 1.145 249 P CA 1.241 63.380 63.100 -1.602 0.000 0.795 249 P CB -0.058 30.832 31.700 -1.351 0.000 0.775 250 W N -0.749 120.218 121.300 -0.555 0.000 3.139 250 W HA 0.306 4.965 4.660 -0.000 0.000 0.260 250 W C 1.395 177.727 176.519 -0.312 0.000 1.312 250 W CA 0.872 58.023 57.345 -0.325 0.000 1.606 250 W CB -0.697 28.696 29.460 -0.112 0.000 1.118 250 W HN 0.203 nan 8.180 nan 0.000 0.675 251 G N -0.151 108.425 108.800 -0.373 0.000 2.195 251 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.224 251 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.224 251 G C 0.079 174.950 174.900 -0.049 0.000 0.990 251 G CA -0.130 44.858 45.100 -0.188 0.000 0.639 251 G HN 0.182 nan 8.290 nan 0.000 0.514 252 W N 1.550 122.908 121.300 0.097 0.000 2.313 252 W HA 0.692 5.352 4.660 -0.000 0.000 0.328 252 W C 0.326 176.894 176.519 0.081 0.000 1.197 252 W CA -1.125 56.273 57.345 0.087 0.000 1.235 252 W CB 0.143 29.662 29.460 0.098 0.000 1.158 252 W HN 0.179 nan 8.180 nan 0.000 0.578 253 Q N 1.342 121.365 119.800 0.372 0.000 2.286 253 Q HA -0.016 4.324 4.340 -0.000 0.000 0.290 253 Q C 0.672 176.908 176.000 0.394 0.000 1.049 253 Q CA 0.577 56.542 55.803 0.271 0.000 0.923 253 Q CB 0.967 29.823 28.738 0.197 0.000 1.183 253 Q HN 0.531 nan 8.270 nan 0.000 0.383 254 T N 1.489 116.213 114.554 0.284 0.000 3.054 254 T HA 0.059 4.409 4.350 -0.000 0.000 0.255 254 T C -0.206 174.629 174.700 0.225 0.000 1.035 254 T CA 0.029 62.328 62.100 0.332 0.000 0.941 254 T CB 0.302 69.307 68.868 0.228 0.000 1.026 254 T HN 0.192 nan 8.240 nan 0.000 0.533 255 K N 1.139 121.640 120.400 0.169 0.000 2.464 255 K HA 0.498 4.817 4.320 -0.000 0.000 0.252 255 K C 0.906 177.565 176.600 0.099 0.000 1.000 255 K CA 0.042 56.401 56.287 0.119 0.000 0.951 255 K CB 0.997 33.553 32.500 0.093 0.000 1.183 255 K HN 0.235 nan 8.250 nan 0.000 0.445 256 G N 2.280 111.134 108.800 0.089 0.000 2.284 256 G HA2 -0.269 3.690 3.960 -0.000 0.000 0.247 256 G HA3 -0.269 3.690 3.960 -0.000 0.000 0.247 256 G C 0.191 175.128 174.900 0.062 0.000 1.012 256 G CA -0.202 44.938 45.100 0.066 0.000 0.618 256 G HN 0.522 nan 8.290 nan 0.000 0.521 257 L N 1.841 123.114 121.223 0.083 0.000 2.597 257 L HA 0.277 4.617 4.340 -0.000 0.000 0.271 257 L C 0.802 177.690 176.870 0.030 0.000 1.157 257 L CA -0.035 54.846 54.840 0.067 0.000 0.928 257 L CB 0.155 42.276 42.059 0.105 0.000 1.216 257 L HN 0.199 nan 8.230 nan 0.000 0.481 258 K N 2.687 123.094 120.400 0.011 0.000 2.382 258 K HA 0.005 4.325 4.320 -0.000 0.000 0.275 258 K C 0.699 177.273 176.600 -0.044 0.000 1.009 258 K CA 0.130 56.409 56.287 -0.013 0.000 0.970 258 K CB 1.172 33.667 32.500 -0.009 0.000 0.934 258 K HN 0.566 nan 8.250 nan 0.000 0.479 259 T N 1.590 116.101 114.554 -0.072 0.000 2.964 259 T HA 0.029 4.379 4.350 -0.000 0.000 0.249 259 T C -0.014 174.624 174.700 -0.103 0.000 1.000 259 T CA -0.161 61.866 62.100 -0.121 0.000 0.992 259 T CB 0.250 69.000 68.868 -0.197 0.000 1.087 259 T HN 0.665 nan 8.240 nan 0.000 0.489 260 R N 2.226 122.682 120.500 -0.073 0.000 2.698 260 R HA 0.208 4.548 4.340 -0.000 0.000 0.266 260 R C 0.038 176.306 176.300 -0.052 0.000 1.026 260 R CA -0.079 55.985 56.100 -0.060 0.000 1.102 260 R CB 0.103 30.379 30.300 -0.041 0.000 0.978 260 R HN 0.052 nan 8.270 nan 0.000 0.436 261 K N 2.366 122.737 120.400 -0.048 0.000 2.451 261 K HA -0.074 4.246 4.320 -0.000 0.000 0.280 261 K C 0.706 177.291 176.600 -0.026 0.000 1.020 261 K CA 0.070 56.334 56.287 -0.039 0.000 1.008 261 K CB 0.565 33.043 32.500 -0.036 0.000 0.917 261 K HN 0.721 nan 8.250 nan 0.000 0.478 262 R N 3.143 123.629 120.500 -0.023 0.000 2.064 262 R HA -0.085 4.255 4.340 -0.000 0.000 0.228 262 R C 1.184 177.478 176.300 -0.010 0.000 1.144 262 R CA 1.586 57.677 56.100 -0.016 0.000 0.932 262 R CB 0.023 30.314 30.300 -0.015 0.000 0.833 262 R HN 0.585 nan 8.270 nan 0.000 0.429 263 R N 1.044 121.538 120.500 -0.009 0.000 2.386 263 R HA 0.009 4.349 4.340 -0.000 0.000 0.216 263 R C 0.039 176.340 176.300 0.001 0.000 1.119 263 R CA 0.103 56.201 56.100 -0.004 0.000 1.158 263 R CB -0.076 30.221 30.300 -0.005 0.000 1.057 263 R HN 0.053 nan 8.270 nan 0.000 0.489 264 K N 2.318 122.718 120.400 0.001 0.000 2.412 264 K HA 0.043 4.362 4.320 -0.000 0.000 0.284 264 K C -1.391 175.227 176.600 0.029 0.000 1.046 264 K CA -1.420 54.872 56.287 0.009 0.000 0.999 264 K CB 0.810 33.311 32.500 0.002 0.000 0.941 264 K HN -0.094 nan 8.250 nan 0.000 0.474 265 P HA -0.184 nan 4.420 nan 0.000 0.221 265 P C 1.124 178.508 177.300 0.140 0.000 1.145 265 P CA 0.958 64.106 63.100 0.079 0.000 0.795 265 P CB 0.246 31.990 31.700 0.074 0.000 0.775 266 S N -0.570 115.188 115.700 0.095 0.000 2.420 266 S HA -0.105 4.365 4.470 -0.000 0.000 0.237 266 S C 1.385 176.093 174.600 0.180 0.000 1.023 266 S CA 1.087 59.348 58.200 0.102 0.000 0.991 266 S CB -0.795 62.422 63.200 0.028 0.000 0.792 266 S HN 0.200 nan 8.310 nan 0.000 0.488 267 S N 0.818 116.589 115.700 0.119 0.000 2.459 267 S HA 0.238 4.708 4.470 -0.000 0.000 0.231 267 S C 1.050 175.701 174.600 0.085 0.000 1.353 267 S CA 0.211 58.459 58.200 0.080 0.000 0.988 267 S CB -0.288 62.926 63.200 0.024 0.000 0.860 267 S HN 0.653 nan 8.310 nan 0.000 0.494 268 R N -1.182 119.281 120.500 -0.061 0.000 4.052 268 R HA -0.234 4.105 4.340 -0.000 0.000 0.436 268 R C 0.391 176.420 176.300 -0.451 0.000 0.976 268 R CA 2.092 58.025 56.100 -0.277 0.000 1.625 268 R CB -1.603 28.438 30.300 -0.431 0.000 2.267 268 R HN 0.530 nan 8.270 nan 0.000 0.525 269 F N 0.004 119.904 119.950 -0.083 0.000 2.724 269 F HA 0.317 4.844 4.527 -0.000 0.000 0.310 269 F C 0.390 176.121 175.800 -0.115 0.000 1.107 269 F CA -0.744 57.171 58.000 -0.142 0.000 1.218 269 F CB 0.683 39.550 39.000 -0.221 0.000 1.042 269 F HN -0.084 nan 8.300 nan 0.000 0.540 270 I N -0.919 119.691 120.570 0.067 0.000 2.957 270 I HA 0.687 4.857 4.170 -0.000 0.000 0.310 270 I C -0.392 175.727 176.117 0.002 0.000 1.063 270 I CA -2.407 58.911 61.300 0.030 0.000 1.033 270 I CB 1.677 39.695 38.000 0.030 0.000 1.230 270 I HN 0.117 nan 8.210 nan 0.000 0.447 271 I N 0.931 121.501 120.570 -0.000 0.000 2.668 271 I HA 0.779 4.948 4.170 -0.000 0.000 0.266 271 I C -0.457 175.658 176.117 -0.003 0.000 1.722 271 I CA -0.150 61.146 61.300 -0.005 0.000 0.828 271 I CB -0.002 37.992 38.000 -0.009 0.000 1.639 271 I HN 1.091 nan 8.210 nan 0.000 0.502 272 A N 1.376 124.195 122.820 -0.002 0.000 2.351 272 A HA 0.991 5.310 4.320 -0.000 0.000 0.296 272 A C -0.727 176.857 177.584 -0.000 0.000 1.028 272 A CA -0.054 51.983 52.037 -0.001 0.000 0.575 272 A CB 0.975 19.976 19.000 0.000 0.000 1.461 272 A HN 1.460 nan 8.150 nan 0.000 0.589 273 R N 0.000 120.501 120.500 0.001 0.000 2.786 273 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 273 R CA 0.000 nan 56.100 nan 0.000 0.921 273 R CB 0.000 nan 30.300 nan 0.000 0.687 273 R HN 0.000 nan 8.270 nan 0.000 0.535