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 1vsp_1_B 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 0.000 177.513 177.584 -0.119 0.000 1.274 2 A CA 0.000 51.926 52.037 -0.184 0.000 0.836 2 A CB 0.000 18.913 19.000 -0.144 0.000 0.831 3 V N 1.196 121.067 119.914 -0.071 0.000 5.493 3 V HA -0.235 3.885 4.120 -0.000 0.000 0.157 3 V C 0.879 176.933 176.094 -0.067 0.000 0.732 3 V CA 1.787 64.052 62.300 -0.059 0.000 0.552 3 V CB -1.649 30.132 31.823 -0.070 0.000 0.166 3 V HN 0.743 nan 8.190 nan 0.000 0.368 4 K N 2.125 122.477 120.400 -0.080 0.000 2.165 4 K HA 0.145 4.465 4.320 -0.000 0.000 0.270 4 K C 0.482 177.127 176.600 0.075 0.000 1.091 4 K CA 0.127 56.383 56.287 -0.052 0.000 1.019 4 K CB -0.058 32.343 32.500 -0.166 0.000 1.101 4 K HN 0.439 nan 8.250 nan 0.000 0.397 5 K N 3.421 123.850 120.400 0.049 0.000 2.253 5 K HA -0.016 4.304 4.320 -0.000 0.000 0.273 5 K C -0.033 176.727 176.600 0.267 0.000 1.118 5 K CA 0.146 56.494 56.287 0.103 0.000 1.100 5 K CB -0.373 32.175 32.500 0.080 0.000 0.932 5 K HN 0.228 nan 8.250 nan 0.000 0.433 6 F N 1.551 121.550 119.950 0.081 0.000 2.743 6 F HA -0.192 4.335 4.527 -0.000 0.000 0.287 6 F C 1.425 177.316 175.800 0.152 0.000 1.181 6 F CA 0.816 58.889 58.000 0.121 0.000 1.305 6 F CB 0.369 39.459 39.000 0.150 0.000 1.115 6 F HN 0.344 nan 8.300 nan 0.000 0.598 7 K N 1.854 122.397 120.400 0.239 0.000 3.205 7 K HA 0.271 4.591 4.320 -0.000 0.000 0.202 7 K C -2.564 174.169 176.600 0.221 0.000 1.160 7 K CA -1.250 55.128 56.287 0.151 0.000 0.995 7 K CB -0.059 32.460 32.500 0.031 0.000 1.041 7 K HN 0.217 nan 8.250 nan 0.000 0.507 8 P HA 0.212 nan 4.420 nan 0.000 0.285 8 P C -0.811 176.673 177.300 0.306 0.000 1.269 8 P CA -0.332 62.954 63.100 0.310 0.000 0.844 8 P CB 0.701 32.560 31.700 0.265 0.000 1.094 9 Y N -3.270 117.027 120.300 -0.005 0.000 3.101 9 Y HA 0.355 4.905 4.550 -0.000 0.000 0.311 9 Y C -0.435 175.453 175.900 -0.019 0.000 0.967 9 Y CA -0.611 57.467 58.100 -0.038 0.000 1.233 9 Y CB -0.721 37.720 38.460 -0.032 0.000 1.406 9 Y HN 0.250 nan 8.280 nan 0.000 0.577 10 T N 3.181 117.527 114.554 -0.347 0.000 2.942 10 T HA 0.388 4.738 4.350 -0.000 0.000 0.289 10 T C -1.837 172.778 174.700 -0.141 0.000 1.044 10 T CA -1.784 60.110 62.100 -0.343 0.000 1.023 10 T CB 1.620 70.233 68.868 -0.425 0.000 1.123 10 T HN -0.037 nan 8.240 nan 0.000 0.512 11 P HA -0.006 nan 4.420 nan 0.000 0.219 11 P C 0.497 177.781 177.300 -0.027 0.000 1.146 11 P CA 0.837 63.904 63.100 -0.054 0.000 0.808 11 P CB 0.265 31.936 31.700 -0.047 0.000 0.779 12 S N -0.922 114.763 115.700 -0.025 0.000 2.526 12 S HA 0.307 4.776 4.470 -0.000 0.000 0.245 12 S C 0.968 175.591 174.600 0.037 0.000 1.103 12 S CA -0.342 57.866 58.200 0.014 0.000 1.095 12 S CB 0.246 63.461 63.200 0.025 0.000 0.826 12 S HN 0.029 nan 8.310 nan 0.000 0.468 13 R N 0.550 121.069 120.500 0.032 0.000 3.001 13 R HA 0.266 4.606 4.340 -0.000 0.000 0.160 13 R C -0.324 176.034 176.300 0.097 0.000 0.830 13 R CA -0.201 55.952 56.100 0.088 0.000 1.363 13 R CB 0.095 30.456 30.300 0.102 0.000 1.669 13 R HN 0.107 nan 8.270 nan 0.000 0.553 14 R N 1.632 122.162 120.500 0.051 0.000 3.150 14 R HA -0.120 4.219 4.340 -0.000 0.000 0.279 14 R C -0.627 175.748 176.300 0.126 0.000 0.742 14 R CA 0.901 57.023 56.100 0.038 0.000 1.080 14 R CB -0.785 29.507 30.300 -0.012 0.000 0.918 14 R HN 0.207 nan 8.270 nan 0.000 0.386 15 F N 1.071 121.030 119.950 0.016 0.000 1.976 15 F HA -0.369 4.158 4.527 -0.000 0.000 0.336 15 F C 0.367 176.056 175.800 -0.186 0.000 1.103 15 F CA 0.518 58.492 58.000 -0.043 0.000 1.094 15 F CB 0.006 38.991 39.000 -0.026 0.000 1.735 15 F HN 0.610 nan 8.300 nan 0.000 0.731 16 M N 2.904 122.406 119.600 -0.163 0.000 2.525 16 M HA 0.101 4.580 4.480 -0.000 0.000 0.286 16 M C -0.819 175.137 176.300 -0.573 0.000 1.019 16 M CA -0.309 54.685 55.300 -0.511 0.000 0.865 16 M CB 2.214 34.336 32.600 -0.796 0.000 1.851 16 M HN 0.414 nan 8.290 nan 0.000 0.544 17 T N 1.896 116.230 114.554 -0.368 0.000 2.907 17 T HA 0.763 5.113 4.350 -0.000 0.000 0.284 17 T C -1.285 173.328 174.700 -0.145 0.000 1.004 17 T CA -0.434 61.555 62.100 -0.184 0.000 1.063 17 T CB 1.685 70.450 68.868 -0.171 0.000 0.992 17 T HN 0.445 nan 8.240 nan 0.000 0.483 18 V N 1.564 121.443 119.914 -0.058 0.000 3.130 18 V HA 0.800 4.920 4.120 -0.000 0.000 0.310 18 V C -0.016 175.837 176.094 -0.401 0.000 1.158 18 V CA -0.902 61.266 62.300 -0.221 0.000 1.029 18 V CB 1.965 33.734 31.823 -0.088 0.000 1.057 18 V HN 1.146 nan 8.190 nan 0.000 0.436 19 A N 1.731 124.238 122.820 -0.521 0.000 2.552 19 A HA 0.021 4.341 4.320 -0.000 0.000 0.241 19 A C 0.751 178.061 177.584 -0.456 0.000 1.103 19 A CA 0.717 52.571 52.037 -0.305 0.000 0.789 19 A CB -0.131 18.713 19.000 -0.260 0.000 1.050 19 A HN 0.908 nan 8.150 nan 0.000 0.515 20 D N 0.278 120.571 120.400 -0.179 0.000 2.841 20 D HA 0.087 4.727 4.640 -0.000 0.000 0.244 20 D C 1.071 177.398 176.300 0.045 0.000 1.228 20 D CA 0.123 54.054 54.000 -0.114 0.000 0.872 20 D CB -0.820 39.924 40.800 -0.094 0.000 1.082 20 D HN 0.548 nan 8.370 nan 0.000 0.457 21 F N 0.372 120.308 119.950 -0.024 0.000 2.105 21 F HA -0.441 4.086 4.527 -0.000 0.000 0.294 21 F C 2.602 178.389 175.800 -0.022 0.000 1.054 21 F CA 1.279 59.267 58.000 -0.019 0.000 1.276 21 F CB -0.397 38.584 39.000 -0.031 0.000 1.021 21 F HN 0.240 nan 8.300 nan 0.000 0.493 22 S N -0.718 115.076 115.700 0.156 0.000 2.355 22 S HA -0.157 4.313 4.470 -0.000 0.000 0.216 22 S C 1.643 176.268 174.600 0.041 0.000 1.037 22 S CA 0.825 59.069 58.200 0.074 0.000 0.955 22 S CB -0.452 62.773 63.200 0.043 0.000 0.877 22 S HN 0.491 nan 8.310 nan 0.000 0.488 23 E N 0.434 120.646 120.200 0.021 0.000 2.358 23 E HA 0.155 4.505 4.350 -0.000 0.000 0.195 23 E C 0.271 176.875 176.600 0.007 0.000 1.010 23 E CA -0.142 56.259 56.400 0.002 0.000 0.856 23 E CB -0.042 29.646 29.700 -0.020 0.000 0.795 23 E HN 0.548 nan 8.360 nan 0.000 0.504 24 I N 1.751 122.342 120.570 0.035 0.000 2.752 24 I HA -0.135 4.035 4.170 -0.000 0.000 0.287 24 I C 0.485 176.629 176.117 0.046 0.000 1.188 24 I CA 0.337 61.670 61.300 0.057 0.000 1.427 24 I CB 0.596 38.689 38.000 0.154 0.000 1.365 24 I HN -0.001 nan 8.210 nan 0.000 0.585 25 T N 6.678 121.243 114.554 0.018 0.000 2.452 25 T HA -0.204 4.146 4.350 -0.000 0.000 0.437 25 T C 1.293 175.997 174.700 0.008 0.000 1.090 25 T CA 0.726 62.826 62.100 -0.000 0.000 3.910 25 T CB -0.457 68.409 68.868 -0.005 0.000 0.584 25 T HN 0.649 nan 8.240 nan 0.000 0.203 26 K N 2.166 122.568 120.400 0.003 0.000 2.228 26 K HA -0.099 4.221 4.320 -0.000 0.000 0.205 26 K C 1.347 177.946 176.600 -0.002 0.000 1.045 26 K CA 1.434 57.723 56.287 0.004 0.000 0.931 26 K CB -0.050 32.452 32.500 0.003 0.000 0.727 26 K HN 0.589 nan 8.250 nan 0.000 0.458 27 T N 0.721 115.271 114.554 -0.006 0.000 2.992 27 T HA 0.043 4.393 4.350 -0.000 0.000 0.299 27 T C 0.750 175.445 174.700 -0.009 0.000 1.027 27 T CA -0.270 61.825 62.100 -0.008 0.000 1.001 27 T CB 0.513 69.375 68.868 -0.010 0.000 1.005 27 T HN 0.169 nan 8.240 nan 0.000 0.599 28 E N 4.115 124.306 120.200 -0.016 0.000 2.204 28 E HA -0.010 4.340 4.350 -0.000 0.000 0.195 28 E C -1.267 175.320 176.600 -0.021 0.000 0.990 28 E CA 0.161 56.545 56.400 -0.027 0.000 0.821 28 E CB -0.124 29.545 29.700 -0.052 0.000 0.750 28 E HN 0.576 nan 8.360 nan 0.000 0.477 29 P HA 0.005 nan 4.420 nan 0.000 0.269 29 P C -1.085 176.219 177.300 0.008 0.000 1.252 29 P CA 0.310 63.406 63.100 -0.006 0.000 0.780 29 P CB 0.565 32.262 31.700 -0.005 0.000 0.829 30 E N 3.461 123.667 120.200 0.010 0.000 2.351 30 E HA 0.040 4.390 4.350 -0.000 0.000 0.266 30 E C 0.374 176.993 176.600 0.031 0.000 1.031 30 E CA 0.204 56.624 56.400 0.034 0.000 0.911 30 E CB 0.914 30.622 29.700 0.014 0.000 0.986 30 E HN 0.376 nan 8.360 nan 0.000 0.446 31 K N 1.952 122.391 120.400 0.064 0.000 2.156 31 K HA 0.396 4.716 4.320 -0.000 0.000 0.254 31 K C -0.420 176.167 176.600 -0.021 0.000 0.950 31 K CA -0.379 55.925 56.287 0.029 0.000 0.849 31 K CB 1.483 34.007 32.500 0.039 0.000 1.100 31 K HN 0.416 nan 8.250 nan 0.000 0.434 32 S N 2.182 117.846 115.700 -0.060 0.000 4.135 32 S HA 0.220 4.690 4.470 -0.000 0.000 0.190 32 S C 0.562 175.111 174.600 -0.084 0.000 1.236 32 S CA 0.025 58.153 58.200 -0.121 0.000 1.194 32 S CB -0.555 62.567 63.200 -0.130 0.000 1.975 32 S HN 0.737 nan 8.310 nan 0.000 0.727 33 L N 0.625 121.810 121.223 -0.064 0.000 5.308 33 L HA -0.183 4.157 4.340 -0.000 0.000 0.421 33 L C 1.035 177.879 176.870 -0.044 0.000 0.927 33 L CA 0.883 55.698 54.840 -0.042 0.000 1.529 33 L CB -0.763 41.279 42.059 -0.029 0.000 1.599 33 L HN 0.365 nan 8.230 nan 0.000 0.629 34 V N 1.003 120.876 119.914 -0.068 0.000 3.623 34 V HA 0.025 4.145 4.120 -0.000 0.000 0.274 34 V C 0.936 177.002 176.094 -0.048 0.000 1.244 34 V CA 1.805 64.066 62.300 -0.065 0.000 1.182 34 V CB -0.845 30.920 31.823 -0.097 0.000 0.925 34 V HN 0.571 nan 8.190 nan 0.000 0.462 35 K N -1.419 118.959 120.400 -0.037 0.000 2.826 35 K HA 0.470 4.790 4.320 -0.000 0.000 0.292 35 K C -3.242 173.357 176.600 -0.003 0.000 0.946 35 K CA -0.764 55.524 56.287 0.002 0.000 0.717 35 K CB 0.243 32.764 32.500 0.034 0.000 1.366 35 K HN -0.122 nan 8.250 nan 0.000 0.357 36 P HA 0.602 nan 4.420 nan 0.000 0.313 36 P C -1.173 176.154 177.300 0.044 0.000 1.202 36 P CA -0.643 62.506 63.100 0.083 0.000 0.756 36 P CB 0.857 32.635 31.700 0.131 0.000 1.853 37 L N -4.887 116.370 121.223 0.056 0.000 2.892 37 L HA 0.715 5.055 4.340 -0.000 0.000 0.269 37 L C -0.449 176.442 176.870 0.035 0.000 1.058 37 L CA -1.060 53.783 54.840 0.006 0.000 0.923 37 L CB 1.488 43.507 42.059 -0.066 0.000 1.518 37 L HN -0.001 nan 8.230 nan 0.000 0.402 38 K N 0.762 121.170 120.400 0.015 0.000 2.675 38 K HA 0.249 4.569 4.320 -0.000 0.000 0.213 38 K C 0.781 177.390 176.600 0.014 0.000 1.074 38 K CA 0.335 56.642 56.287 0.033 0.000 1.172 38 K CB -0.336 32.184 32.500 0.033 0.000 0.927 38 K HN 0.728 nan 8.250 nan 0.000 0.471 39 K N -1.682 118.699 120.400 -0.032 0.000 6.280 39 K HA -0.303 4.017 4.320 -0.000 0.000 0.381 39 K C -0.566 176.009 176.600 -0.042 0.000 0.627 39 K CA 2.487 58.727 56.287 -0.077 0.000 1.297 39 K CB -2.086 30.383 32.500 -0.052 0.000 0.809 39 K HN 0.156 nan 8.250 nan 0.000 0.885 40 T N 0.596 115.145 114.554 -0.008 0.000 3.160 40 T HA 0.402 4.752 4.350 -0.000 0.000 0.346 40 T C -0.341 174.370 174.700 0.018 0.000 1.027 40 T CA -0.176 61.924 62.100 -0.001 0.000 1.287 40 T CB 1.513 70.377 68.868 -0.007 0.000 0.997 40 T HN 0.634 nan 8.240 nan 0.000 0.518 41 G N 1.451 110.264 108.800 0.021 0.000 3.101 41 G HA2 0.529 4.489 3.960 -0.000 0.000 0.272 41 G HA3 0.529 4.489 3.960 -0.000 0.000 0.272 41 G C 0.311 175.228 174.900 0.029 0.000 0.801 41 G CA -0.416 44.704 45.100 0.033 0.000 1.978 41 G HN 0.850 nan 8.290 nan 0.000 0.591 42 G N 0.895 109.711 108.800 0.027 0.000 2.768 42 G HA2 0.423 4.383 3.960 -0.000 0.000 0.297 42 G HA3 0.423 4.383 3.960 -0.000 0.000 0.297 42 G C 0.333 175.247 174.900 0.024 0.000 1.430 42 G CA -0.789 44.325 45.100 0.023 0.000 1.030 42 G HN 0.241 nan 8.290 nan 0.000 0.553 43 R N 0.973 121.488 120.500 0.025 0.000 2.062 43 R HA 0.002 4.342 4.340 -0.000 0.000 0.229 43 R C 2.024 178.331 176.300 0.011 0.000 1.128 43 R CA 1.535 57.648 56.100 0.022 0.000 0.960 43 R CB -0.688 29.628 30.300 0.026 0.000 0.855 43 R HN 0.729 nan 8.270 nan 0.000 0.432 44 N N 0.890 119.596 118.700 0.011 0.000 2.168 44 N HA -0.142 4.598 4.740 -0.000 0.000 0.241 44 N C 0.782 176.292 175.510 0.000 0.000 1.239 44 N CA 1.444 54.497 53.050 0.006 0.000 0.906 44 N CB -0.179 38.313 38.487 0.007 0.000 0.948 44 N HN 0.342 nan 8.380 nan 0.000 0.399 45 N N -3.247 115.452 118.700 -0.002 0.000 2.626 45 N HA -0.089 4.651 4.740 -0.000 0.000 0.339 45 N C 0.673 176.179 175.510 -0.007 0.000 0.610 45 N CA 0.105 53.151 53.050 -0.007 0.000 1.434 45 N CB 0.384 38.865 38.487 -0.011 0.000 1.551 45 N HN 0.556 nan 8.380 nan 0.000 1.653 46 Q N -0.342 119.455 119.800 -0.006 0.000 2.157 46 Q HA 0.449 4.789 4.340 -0.000 0.000 0.235 46 Q C 0.091 176.090 176.000 -0.002 0.000 0.803 46 Q CA 0.637 56.436 55.803 -0.006 0.000 0.967 46 Q CB 0.930 29.663 28.738 -0.007 0.000 1.150 46 Q HN 0.686 nan 8.270 nan 0.000 0.482 47 G N 0.578 109.378 108.800 0.000 0.000 4.470 47 G HA2 -0.003 3.957 3.960 -0.000 0.000 0.220 47 G HA3 -0.003 3.957 3.960 -0.000 0.000 0.220 47 G C -0.706 174.198 174.900 0.006 0.000 0.780 47 G CA -0.562 44.540 45.100 0.004 0.000 0.977 47 G HN 0.007 nan 8.290 nan 0.000 0.749 48 R N 1.213 121.717 120.500 0.006 0.000 2.515 48 R HA 0.606 4.946 4.340 -0.000 0.000 0.291 48 R C -0.225 176.080 176.300 0.008 0.000 1.046 48 R CA -1.045 55.061 56.100 0.010 0.000 0.914 48 R CB 0.504 30.811 30.300 0.012 0.000 1.191 48 R HN 0.539 nan 8.270 nan 0.000 0.435 49 I N 1.699 122.276 120.570 0.012 0.000 2.517 49 I HA 0.341 4.511 4.170 -0.000 0.000 0.285 49 I C 0.517 176.639 176.117 0.008 0.000 1.106 49 I CA 0.487 61.794 61.300 0.010 0.000 1.402 49 I CB 1.363 39.371 38.000 0.015 0.000 1.399 49 I HN 0.800 nan 8.210 nan 0.000 0.535 50 T N 2.388 116.941 114.554 -0.001 0.000 3.144 50 T HA 0.366 4.716 4.350 -0.000 0.000 0.290 50 T C 0.137 174.822 174.700 -0.025 0.000 0.966 50 T CA 0.245 62.342 62.100 -0.006 0.000 0.907 50 T CB -0.450 68.412 68.868 -0.010 0.000 1.152 50 T HN 0.698 nan 8.240 nan 0.000 0.532 51 V N -0.574 119.319 119.914 -0.035 0.000 2.495 51 V HA 0.782 4.902 4.120 -0.000 0.000 0.298 51 V C -0.081 175.941 176.094 -0.119 0.000 1.031 51 V CA -1.375 60.881 62.300 -0.073 0.000 0.871 51 V CB 1.669 33.464 31.823 -0.047 0.000 0.988 51 V HN 0.077 nan 8.190 nan 0.000 0.432 52 R N 2.806 123.143 120.500 -0.272 0.000 2.641 52 R HA 0.493 4.833 4.340 -0.000 0.000 0.269 52 R C 0.263 176.280 176.300 -0.472 0.000 1.074 52 R CA 0.118 55.948 56.100 -0.451 0.000 1.133 52 R CB 0.057 29.885 30.300 -0.785 0.000 1.029 52 R HN 0.925 nan 8.270 nan 0.000 0.488 53 F N -0.684 119.309 119.950 0.072 0.000 2.223 53 F HA -0.363 4.164 4.527 -0.000 0.000 0.395 53 F C 0.654 176.481 175.800 0.045 0.000 0.497 53 F CA 0.857 58.893 58.000 0.061 0.000 0.897 53 F CB -1.349 37.686 39.000 0.057 0.000 3.931 53 F HN 0.501 nan 8.300 nan 0.000 0.160 54 R N 1.722 122.402 120.500 0.300 0.000 2.672 54 R HA 0.151 4.491 4.340 -0.000 0.000 0.268 54 R C 0.109 176.479 176.300 0.118 0.000 0.935 54 R CA 0.998 57.196 56.100 0.163 0.000 0.776 54 R CB -2.373 27.991 30.300 0.106 0.000 1.954 54 R HN 1.563 nan 8.270 nan 0.000 0.523 55 G N 0.242 109.105 108.800 0.106 0.000 3.594 55 G HA2 0.530 4.490 3.960 -0.000 0.000 0.295 55 G HA3 0.530 4.490 3.960 -0.000 0.000 0.295 55 G C 0.199 175.135 174.900 0.060 0.000 1.576 55 G CA 0.146 45.290 45.100 0.073 0.000 0.661 55 G HN 0.689 nan 8.290 nan 0.000 0.452 56 G N -0.363 108.479 108.800 0.071 0.000 3.291 56 G HA2 0.941 4.901 3.960 -0.000 0.000 0.173 56 G HA3 0.941 4.901 3.960 -0.000 0.000 0.173 56 G C 0.406 175.363 174.900 0.095 0.000 1.099 56 G CA 0.010 45.161 45.100 0.085 0.000 0.794 56 G HN 1.521 nan 8.290 nan 0.000 0.651 57 G N -1.777 107.109 108.800 0.144 0.000 2.168 57 G HA2 0.185 4.145 3.960 -0.000 0.000 0.066 57 G HA3 0.185 4.145 3.960 -0.000 0.000 0.066 57 G C 0.025 175.077 174.900 0.254 0.000 0.769 57 G CA 0.700 45.897 45.100 0.161 0.000 1.176 57 G HN 1.673 nan 8.290 nan 0.000 0.423 58 H N 1.494 120.669 119.070 0.175 0.000 2.387 58 H HA -0.201 4.355 4.556 -0.000 0.000 0.315 58 H C 1.021 176.410 175.328 0.102 0.000 0.955 58 H CA 0.952 57.107 56.048 0.179 0.000 1.046 58 H CB -0.694 29.197 29.762 0.215 0.000 1.615 58 H HN 0.719 nan 8.280 nan 0.000 0.346 59 K N 1.226 121.810 120.400 0.307 0.000 2.905 59 K HA -0.320 4.000 4.320 -0.000 0.000 0.238 59 K C 0.435 177.098 176.600 0.105 0.000 0.866 59 K CA 1.248 57.649 56.287 0.190 0.000 0.637 59 K CB -0.450 32.168 32.500 0.196 0.000 1.309 59 K HN 0.589 nan 8.250 nan 0.000 0.488 60 R N 0.307 120.851 120.500 0.074 0.000 2.538 60 R HA 0.045 4.385 4.340 -0.000 0.000 0.273 60 R C -0.751 175.563 176.300 0.024 0.000 0.967 60 R CA 0.597 56.702 56.100 0.008 0.000 1.101 60 R CB 0.233 30.552 30.300 0.031 0.000 0.908 60 R HN 0.191 nan 8.270 nan 0.000 0.411 61 L N 4.855 126.078 121.223 0.000 0.000 2.401 61 L HA 0.282 4.622 4.340 -0.000 0.000 0.266 61 L C -1.274 175.624 176.870 0.046 0.000 0.991 61 L CA -0.807 54.050 54.840 0.029 0.000 0.818 61 L CB 1.526 43.587 42.059 0.003 0.000 1.321 61 L HN 0.628 nan 8.230 nan 0.000 0.413 62 Y N 3.308 123.586 120.300 -0.036 0.000 2.730 62 Y HA 0.232 4.782 4.550 -0.000 0.000 0.357 62 Y C 0.133 176.001 175.900 -0.054 0.000 1.167 62 Y CA -0.156 57.926 58.100 -0.030 0.000 1.579 62 Y CB -0.117 38.332 38.460 -0.018 0.000 1.262 62 Y HN 0.417 nan 8.280 nan 0.000 0.510 63 R N 6.506 126.775 120.500 -0.384 0.000 2.248 63 R HA 0.353 4.693 4.340 -0.000 0.000 0.337 63 R C -0.986 174.995 176.300 -0.531 0.000 1.085 63 R CA -0.075 55.793 56.100 -0.386 0.000 0.934 63 R CB -0.089 30.084 30.300 -0.212 0.000 1.034 63 R HN 0.815 nan 8.270 nan 0.000 0.465 64 I N 5.218 125.465 120.570 -0.539 0.000 2.474 64 I HA 0.450 4.620 4.170 -0.000 0.000 0.294 64 I C -0.158 175.708 176.117 -0.419 0.000 1.005 64 I CA -0.982 60.064 61.300 -0.424 0.000 1.113 64 I CB 0.965 38.837 38.000 -0.213 0.000 1.289 64 I HN 0.600 nan 8.210 nan 0.000 0.436 65 I N 2.653 122.945 120.570 -0.463 0.000 3.237 65 I HA 0.578 4.748 4.170 -0.000 0.000 0.308 65 I C -1.186 174.392 176.117 -0.898 0.000 1.093 65 I CA -0.767 60.260 61.300 -0.454 0.000 1.001 65 I CB 1.919 39.763 38.000 -0.261 0.000 1.245 65 I HN 0.390 nan 8.210 nan 0.000 0.485 66 D N 1.753 121.785 120.400 -0.614 0.000 2.443 66 D HA 0.394 5.034 4.640 -0.000 0.000 0.221 66 D C -0.711 175.311 176.300 -0.463 0.000 1.097 66 D CA -0.331 53.342 54.000 -0.545 0.000 0.865 66 D CB 0.397 41.024 40.800 -0.288 0.000 1.034 66 D HN 0.373 nan 8.370 nan 0.000 0.511 67 F N 2.759 122.647 119.950 -0.104 0.000 2.833 67 F HA 0.395 4.922 4.527 -0.000 0.000 0.327 67 F C 0.797 176.453 175.800 -0.240 0.000 1.184 67 F CA -0.571 57.352 58.000 -0.128 0.000 1.328 67 F CB -0.481 38.462 39.000 -0.094 0.000 1.440 67 F HN -0.041 nan 8.300 nan 0.000 0.569 68 K N -0.174 120.140 120.400 -0.144 0.000 1.998 68 K HA 0.727 5.047 4.320 -0.000 0.000 0.250 68 K C 0.109 176.598 176.600 -0.185 0.000 0.935 68 K CA -1.144 54.900 56.287 -0.405 0.000 0.795 68 K CB 1.556 33.730 32.500 -0.543 0.000 1.581 68 K HN -0.101 nan 8.250 nan 0.000 0.493 69 R N -0.611 119.846 120.500 -0.072 0.000 2.399 69 R HA 0.113 4.452 4.340 -0.000 0.000 0.084 69 R C 0.005 176.703 176.300 0.663 0.000 0.516 69 R CA 0.054 56.381 56.100 0.379 0.000 0.771 69 R CB -0.768 29.868 30.300 0.559 0.000 1.035 69 R HN 0.768 nan 8.270 nan 0.000 0.539 70 W N 0.892 122.265 121.300 0.121 0.000 2.354 70 W HA -0.153 4.507 4.660 -0.000 0.000 0.315 70 W C 1.020 177.560 176.519 0.034 0.000 1.206 70 W CA 1.091 58.466 57.345 0.050 0.000 1.290 70 W CB 0.077 29.560 29.460 0.039 0.000 1.152 70 W HN 0.072 nan 8.180 nan 0.000 0.489 71 D N 0.426 121.012 120.400 0.309 0.000 2.162 71 D HA -0.082 4.558 4.640 -0.000 0.000 0.205 71 D C 0.946 177.351 176.300 0.176 0.000 0.964 71 D CA 0.831 54.944 54.000 0.188 0.000 0.847 71 D CB -0.608 40.278 40.800 0.144 0.000 0.988 71 D HN 0.075 nan 8.370 nan 0.000 0.480 72 K N 2.331 122.857 120.400 0.210 0.000 3.000 72 K HA 0.144 4.464 4.320 -0.000 0.000 0.265 72 K C 1.274 178.016 176.600 0.237 0.000 1.260 72 K CA -0.112 56.315 56.287 0.232 0.000 1.209 72 K CB 0.029 32.697 32.500 0.281 0.000 1.484 72 K HN 0.026 nan 8.250 nan 0.000 0.283 73 V N -0.136 119.884 119.914 0.177 0.000 2.828 73 V HA -0.140 3.980 4.120 -0.000 0.000 0.260 73 V C 1.161 177.353 176.094 0.163 0.000 1.101 73 V CA 1.489 63.876 62.300 0.145 0.000 1.123 73 V CB -0.657 31.200 31.823 0.056 0.000 0.704 73 V HN 0.753 nan 8.190 nan 0.000 0.493 74 G N -0.515 108.368 108.800 0.138 0.000 3.532 74 G HA2 0.454 4.414 3.960 -0.000 0.000 0.272 74 G HA3 0.454 4.414 3.960 -0.000 0.000 0.272 74 G C -0.457 174.466 174.900 0.037 0.000 3.843 74 G CA -0.463 44.697 45.100 0.100 0.000 0.482 74 G HN 0.187 nan 8.290 nan 0.000 0.274 75 I N 0.312 120.896 120.570 0.022 0.000 4.481 75 I HA 0.152 4.322 4.170 -0.000 0.000 0.353 75 I C -2.370 173.396 176.117 -0.586 0.000 1.296 75 I CA -0.871 60.307 61.300 -0.202 0.000 1.228 75 I CB 1.852 39.778 38.000 -0.123 0.000 1.725 75 I HN 0.212 nan 8.210 nan 0.000 0.608 76 P HA 0.495 nan 4.420 nan 0.000 0.281 76 P C -0.330 176.936 177.300 -0.056 0.000 1.264 76 P CA 0.172 63.285 63.100 0.021 0.000 0.824 76 P CB 2.937 34.785 31.700 0.247 0.000 1.092 77 A N 1.727 124.572 122.820 0.041 0.000 3.689 77 A HA 0.552 4.872 4.320 -0.000 0.000 0.174 77 A C -0.575 177.053 177.584 0.072 0.000 0.741 77 A CA -0.332 51.721 52.037 0.028 0.000 0.952 77 A CB 0.148 19.148 19.000 0.000 0.000 1.740 77 A HN 0.532 nan 8.150 nan 0.000 0.770 78 K N 0.513 120.968 120.400 0.093 0.000 2.156 78 K HA 0.649 4.969 4.320 -0.000 0.000 0.271 78 K C -0.678 175.988 176.600 0.110 0.000 0.995 78 K CA -0.541 55.801 56.287 0.091 0.000 0.890 78 K CB 1.875 34.423 32.500 0.080 0.000 1.073 78 K HN 0.224 nan 8.250 nan 0.000 0.454 79 V N 1.997 121.947 119.914 0.061 0.000 2.763 79 V HA 0.093 4.213 4.120 -0.000 0.000 0.306 79 V C 0.666 176.769 176.094 0.015 0.000 1.059 79 V CA 0.939 63.253 62.300 0.023 0.000 1.138 79 V CB 0.926 32.744 31.823 -0.007 0.000 0.940 79 V HN 1.077 nan 8.190 nan 0.000 0.489 80 A N 4.484 127.272 122.820 -0.053 0.000 2.628 80 A HA 0.821 5.141 4.320 -0.000 0.000 0.267 80 A C 0.319 177.845 177.584 -0.097 0.000 1.159 80 A CA 0.540 52.515 52.037 -0.104 0.000 0.972 80 A CB 0.518 19.311 19.000 -0.345 0.000 1.211 80 A HN 1.815 nan 8.150 nan 0.000 0.576 81 A N 0.279 123.045 122.820 -0.090 0.000 2.171 81 A HA 0.477 4.797 4.320 -0.000 0.000 0.303 81 A C -0.838 176.673 177.584 -0.120 0.000 1.009 81 A CA -0.407 51.577 52.037 -0.088 0.000 1.015 81 A CB -0.652 18.296 19.000 -0.086 0.000 1.372 81 A HN 0.432 nan 8.150 nan 0.000 0.355 82 I N 3.129 123.651 120.570 -0.081 0.000 2.191 82 I HA 0.163 4.333 4.170 -0.000 0.000 0.289 82 I C 0.962 177.056 176.117 -0.039 0.000 1.141 82 I CA -0.105 61.146 61.300 -0.083 0.000 1.430 82 I CB -0.270 37.696 38.000 -0.057 0.000 1.497 82 I HN 0.752 nan 8.210 nan 0.000 0.636 83 E N 3.071 123.225 120.200 -0.076 0.000 3.541 83 E HA 0.144 4.494 4.350 -0.000 0.000 0.521 83 E C -0.677 176.028 176.600 0.175 0.000 0.390 83 E CA 0.262 56.676 56.400 0.025 0.000 3.173 83 E CB 0.224 29.909 29.700 -0.026 0.000 2.100 83 E HN 0.439 nan 8.360 nan 0.000 0.407 84 Y N 1.064 121.366 120.300 0.003 0.000 2.132 84 Y HA 0.049 4.598 4.550 -0.000 0.000 0.315 84 Y C -2.435 173.508 175.900 0.072 0.000 1.344 84 Y CA -1.138 56.996 58.100 0.058 0.000 1.491 84 Y CB 0.223 38.763 38.460 0.133 0.000 1.284 84 Y HN 0.393 nan 8.280 nan 0.000 0.394 85 D N 7.987 128.222 120.400 -0.274 0.000 2.277 85 D HA 0.248 4.888 4.640 -0.000 0.000 0.249 85 D C -2.080 173.836 176.300 -0.641 0.000 1.134 85 D CA -1.750 52.049 54.000 -0.335 0.000 0.863 85 D CB 2.429 43.194 40.800 -0.058 0.000 1.143 85 D HN 0.431 nan 8.370 nan 0.000 0.458 86 P HA -0.192 nan 4.420 nan 0.000 0.224 86 P C 0.685 177.875 177.300 -0.184 0.000 1.142 86 P CA 0.641 63.481 63.100 -0.433 0.000 0.778 86 P CB 0.446 31.964 31.700 -0.304 0.000 0.764 87 N N 0.666 119.286 118.700 -0.133 0.000 2.063 87 N HA -0.083 4.656 4.740 -0.000 0.000 0.192 87 N C 1.516 177.036 175.510 0.015 0.000 1.071 87 N CA 1.049 54.077 53.050 -0.037 0.000 0.858 87 N CB -0.507 37.963 38.487 -0.028 0.000 1.050 87 N HN 0.336 nan 8.380 nan 0.000 0.434 88 R N -0.391 120.132 120.500 0.038 0.000 2.893 88 R HA 0.472 4.812 4.340 -0.000 0.000 0.223 88 R C -0.164 176.243 176.300 0.178 0.000 1.433 88 R CA -0.478 55.673 56.100 0.084 0.000 1.063 88 R CB 0.204 30.545 30.300 0.068 0.000 1.758 88 R HN -0.173 nan 8.270 nan 0.000 0.524 89 S N 0.014 115.801 115.700 0.144 0.000 2.704 89 S HA 0.240 4.710 4.470 -0.000 0.000 0.241 89 S C -0.199 174.501 174.600 0.167 0.000 1.264 89 S CA -0.333 57.954 58.200 0.144 0.000 1.236 89 S CB 0.340 63.429 63.200 -0.186 0.000 0.928 89 S HN 0.583 nan 8.310 nan 0.000 0.492 90 A N 2.003 124.955 122.820 0.221 0.000 3.157 90 A HA 0.295 4.615 4.320 -0.000 0.000 0.276 90 A C 0.651 178.350 177.584 0.191 0.000 1.524 90 A CA -0.571 51.573 52.037 0.178 0.000 1.236 90 A CB -0.344 18.729 19.000 0.123 0.000 1.173 90 A HN 0.500 nan 8.150 nan 0.000 0.595 91 R N 1.445 122.102 120.500 0.261 0.000 4.478 91 R HA -0.098 4.242 4.340 -0.000 0.000 0.228 91 R C 0.554 176.874 176.300 0.033 0.000 0.457 91 R CA 0.132 56.349 56.100 0.194 0.000 0.951 91 R CB -0.871 29.505 30.300 0.127 0.000 0.917 91 R HN 0.769 nan 8.270 nan 0.000 0.295 92 I N 0.614 121.168 120.570 -0.026 0.000 3.524 92 I HA 0.324 4.494 4.170 -0.000 0.000 0.239 92 I C 0.398 176.332 176.117 -0.304 0.000 1.291 92 I CA 0.089 61.256 61.300 -0.223 0.000 1.048 92 I CB 0.459 38.174 38.000 -0.474 0.000 1.528 92 I HN 0.394 nan 8.210 nan 0.000 0.814 93 A N 1.205 123.756 122.820 -0.450 0.000 2.504 93 A HA 0.857 5.177 4.320 -0.000 0.000 0.285 93 A C -0.743 176.573 177.584 -0.446 0.000 1.261 93 A CA -0.664 51.172 52.037 -0.336 0.000 0.741 93 A CB 1.468 20.365 19.000 -0.173 0.000 1.327 93 A HN 0.980 nan 8.150 nan 0.000 0.441 94 L N 1.152 122.238 121.223 -0.228 0.000 2.508 94 L HA 0.314 4.654 4.340 -0.000 0.000 0.276 94 L C -1.105 175.704 176.870 -0.101 0.000 1.456 94 L CA -0.369 54.392 54.840 -0.131 0.000 0.693 94 L CB 0.161 42.162 42.059 -0.097 0.000 0.965 94 L HN 0.779 nan 8.230 nan 0.000 0.517 95 L N -2.009 119.180 121.223 -0.056 0.000 2.426 95 L HA 0.433 4.773 4.340 -0.000 0.000 0.271 95 L C 0.379 177.268 176.870 0.032 0.000 1.169 95 L CA -0.428 54.407 54.840 -0.009 0.000 0.836 95 L CB 0.296 42.388 42.059 0.055 0.000 1.112 95 L HN 0.204 nan 8.230 nan 0.000 0.465 96 H N 1.673 120.787 119.070 0.073 0.000 3.038 96 H HA 0.042 4.598 4.556 -0.000 0.000 0.338 96 H C -0.838 174.587 175.328 0.161 0.000 1.041 96 H CA 0.894 56.997 56.048 0.091 0.000 1.394 96 H CB 0.648 30.439 29.762 0.049 0.000 1.357 96 H HN 0.670 nan 8.280 nan 0.000 0.600 97 Y N 1.128 121.514 120.300 0.143 0.000 2.772 97 Y HA 0.220 4.770 4.550 -0.000 0.000 0.324 97 Y C 0.717 176.659 175.900 0.071 0.000 1.169 97 Y CA -0.626 57.524 58.100 0.083 0.000 1.198 97 Y CB 0.807 39.300 38.460 0.054 0.000 1.402 97 Y HN 0.253 nan 8.280 nan 0.000 0.577 98 V N 0.101 119.718 119.914 -0.494 0.000 3.473 98 V HA 0.030 4.150 4.120 -0.000 0.000 0.253 98 V C 0.349 176.397 176.094 -0.076 0.000 1.340 98 V CA 0.936 63.065 62.300 -0.286 0.000 1.103 98 V CB 0.162 31.749 31.823 -0.393 0.000 0.881 98 V HN 0.796 nan 8.190 nan 0.000 0.451 99 D N 1.447 121.900 120.400 0.088 0.000 2.413 99 D HA 0.229 4.869 4.640 -0.000 0.000 0.237 99 D C 1.239 177.637 176.300 0.164 0.000 1.171 99 D CA 0.526 54.631 54.000 0.176 0.000 0.839 99 D CB -0.204 40.767 40.800 0.285 0.000 0.950 99 D HN 0.452 nan 8.370 nan 0.000 0.499 100 G N -0.222 108.661 108.800 0.138 0.000 2.248 100 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.252 100 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.252 100 G C -0.136 174.835 174.900 0.118 0.000 1.085 100 G CA 0.220 45.383 45.100 0.105 0.000 0.845 100 G HN 0.531 nan 8.290 nan 0.000 0.494 101 E N -1.660 118.642 120.200 0.171 0.000 1.894 101 E HA 0.589 4.939 4.350 -0.000 0.000 0.215 101 E C 0.270 176.990 176.600 0.199 0.000 1.642 101 E CA -0.901 55.580 56.400 0.136 0.000 1.032 101 E CB 0.691 30.431 29.700 0.068 0.000 1.625 101 E HN 0.142 nan 8.360 nan 0.000 0.591 102 K N -0.119 120.348 120.400 0.111 0.000 1.725 102 K HA 0.582 4.902 4.320 -0.000 0.000 0.292 102 K C -0.665 175.910 176.600 -0.042 0.000 0.876 102 K CA -0.826 55.543 56.287 0.135 0.000 0.564 102 K CB 1.138 33.670 32.500 0.055 0.000 3.053 102 K HN 0.145 nan 8.250 nan 0.000 1.082 103 R N -0.697 119.786 120.500 -0.029 0.000 2.944 103 R HA 0.356 4.696 4.340 -0.000 0.000 0.270 103 R C -1.971 174.354 176.300 0.042 0.000 0.989 103 R CA -0.733 55.323 56.100 -0.072 0.000 0.853 103 R CB 0.834 31.049 30.300 -0.142 0.000 1.430 103 R HN 0.571 nan 8.270 nan 0.000 0.450 104 Y N 0.218 120.433 120.300 -0.140 0.000 2.357 104 Y HA 0.559 5.109 4.550 -0.000 0.000 0.319 104 Y C -0.940 174.870 175.900 -0.151 0.000 1.225 104 Y CA -0.402 57.622 58.100 -0.127 0.000 1.095 104 Y CB 1.097 39.474 38.460 -0.138 0.000 1.302 104 Y HN 0.681 nan 8.280 nan 0.000 0.429 105 I N 3.296 123.815 120.570 -0.086 0.000 1.443 105 I HA 0.482 4.652 4.170 -0.000 0.000 0.290 105 I C -1.476 174.608 176.117 -0.056 0.000 0.345 105 I CA -0.597 60.683 61.300 -0.033 0.000 3.342 105 I CB 1.245 39.235 38.000 -0.018 0.000 1.551 105 I HN 0.425 nan 8.210 nan 0.000 0.548 106 I N 2.662 123.219 120.570 -0.020 0.000 2.787 106 I HA 0.389 4.559 4.170 -0.000 0.000 0.275 106 I C -0.182 175.853 176.117 -0.137 0.000 1.371 106 I CA -0.583 60.689 61.300 -0.047 0.000 0.949 106 I CB 1.322 39.332 38.000 0.018 0.000 1.407 106 I HN 0.376 nan 8.210 nan 0.000 0.557 107 A N 6.071 128.815 122.820 -0.126 0.000 2.531 107 A HA 0.435 4.754 4.320 -0.000 0.000 0.236 107 A C -2.173 175.310 177.584 -0.169 0.000 1.062 107 A CA -0.582 51.377 52.037 -0.131 0.000 0.760 107 A CB -0.379 18.561 19.000 -0.100 0.000 0.995 107 A HN 0.348 nan 8.150 nan 0.000 0.501 108 P HA 0.014 nan 4.420 nan 0.000 0.272 108 P C 0.213 177.441 177.300 -0.121 0.000 1.230 108 P CA -0.072 62.934 63.100 -0.156 0.000 0.788 108 P CB 0.629 32.263 31.700 -0.110 0.000 0.949 109 D N 1.758 122.087 120.400 -0.119 0.000 2.191 109 D HA -0.148 4.492 4.640 -0.000 0.000 0.195 109 D C 0.966 177.216 176.300 -0.084 0.000 1.003 109 D CA 1.689 55.623 54.000 -0.110 0.000 0.867 109 D CB -0.586 40.157 40.800 -0.094 0.000 0.926 109 D HN 0.560 nan 8.370 nan 0.000 0.450 110 G N -0.079 108.682 108.800 -0.066 0.000 3.565 110 G HA2 0.453 4.413 3.960 -0.000 0.000 0.346 110 G HA3 0.453 4.413 3.960 -0.000 0.000 0.346 110 G C -0.903 173.973 174.900 -0.039 0.000 1.363 110 G CA -0.361 44.711 45.100 -0.047 0.000 1.134 110 G HN 0.193 nan 8.290 nan 0.000 0.471 111 L N 1.476 122.674 121.223 -0.042 0.000 2.511 111 L HA 0.427 4.767 4.340 -0.000 0.000 0.252 111 L C 0.059 176.914 176.870 -0.025 0.000 1.542 111 L CA -1.015 53.807 54.840 -0.030 0.000 0.822 111 L CB 1.197 43.234 42.059 -0.037 0.000 1.050 111 L HN 0.438 nan 8.230 nan 0.000 0.516 112 Q N 1.315 121.104 119.800 -0.019 0.000 2.263 112 Q HA 0.376 4.716 4.340 -0.000 0.000 0.270 112 Q C 1.044 177.043 176.000 -0.001 0.000 1.104 112 Q CA 0.836 56.632 55.803 -0.013 0.000 0.909 112 Q CB 0.472 29.204 28.738 -0.011 0.000 1.214 112 Q HN 0.458 nan 8.270 nan 0.000 0.400 113 V N 3.577 123.491 119.914 0.001 0.000 0.698 113 V HA -0.426 3.694 4.120 -0.000 0.000 0.092 113 V C 1.209 177.324 176.094 0.035 0.000 0.802 113 V CA 2.022 64.333 62.300 0.017 0.000 3.099 113 V CB -1.983 29.855 31.823 0.024 0.000 0.210 113 V HN 1.057 nan 8.190 nan 0.000 0.119 114 G N 2.401 111.228 108.800 0.044 0.000 2.686 114 G HA2 0.255 4.215 3.960 -0.000 0.000 0.280 114 G HA3 0.255 4.215 3.960 -0.000 0.000 0.280 114 G C 0.014 174.930 174.900 0.027 0.000 0.666 114 G CA 0.368 45.496 45.100 0.046 0.000 2.114 114 G HN 0.520 nan 8.290 nan 0.000 0.553 115 Q N 0.952 120.769 119.800 0.028 0.000 2.339 115 Q HA 0.163 4.503 4.340 -0.000 0.000 0.268 115 Q C 0.188 176.203 176.000 0.025 0.000 1.027 115 Q CA -0.516 55.298 55.803 0.018 0.000 0.759 115 Q CB 1.433 30.176 28.738 0.009 0.000 1.244 115 Q HN 0.504 nan 8.270 nan 0.000 0.464 116 Q N 0.633 120.444 119.800 0.019 0.000 2.839 116 Q HA 0.259 4.599 4.340 -0.000 0.000 0.229 116 Q C -0.014 176.002 176.000 0.027 0.000 1.140 116 Q CA 0.287 56.102 55.803 0.019 0.000 1.077 116 Q CB 0.629 29.371 28.738 0.007 0.000 1.335 116 Q HN 0.449 nan 8.270 nan 0.000 0.610 117 V N -1.414 118.516 119.914 0.026 0.000 3.258 117 V HA 0.717 4.837 4.120 -0.000 0.000 0.298 117 V C -0.632 175.476 176.094 0.024 0.000 1.489 117 V CA -0.716 61.606 62.300 0.037 0.000 1.062 117 V CB 2.226 34.088 31.823 0.064 0.000 1.116 117 V HN 0.618 nan 8.190 nan 0.000 0.464 118 V N -0.984 118.951 119.914 0.035 0.000 3.268 118 V HA 0.902 5.022 4.120 -0.000 0.000 0.270 118 V C -1.604 174.526 176.094 0.061 0.000 1.845 118 V CA 0.325 62.645 62.300 0.034 0.000 1.004 118 V CB 1.902 33.737 31.823 0.021 0.000 1.290 118 V HN 2.384 nan 8.190 nan 0.000 0.477 119 A N 0.180 123.053 122.820 0.088 0.000 2.588 119 A HA 1.061 5.381 4.320 -0.000 0.000 0.290 119 A C -0.122 177.579 177.584 0.194 0.000 1.136 119 A CA -0.075 52.056 52.037 0.157 0.000 0.681 119 A CB 1.408 20.550 19.000 0.237 0.000 1.282 119 A HN 2.797 nan 8.150 nan 0.000 0.421 120 G N -0.384 108.620 108.800 0.339 0.000 3.088 120 G HA2 0.296 4.256 3.960 -0.000 0.000 0.620 120 G HA3 0.296 4.256 3.960 -0.000 0.000 0.620 120 G C -2.536 172.540 174.900 0.293 0.000 1.375 120 G CA -0.083 45.168 45.100 0.253 0.000 1.016 120 G HN 0.460 nan 8.290 nan 0.000 0.590 121 P HA -0.047 nan 4.420 nan 0.000 0.224 121 P C 1.247 178.645 177.300 0.163 0.000 1.142 121 P CA 1.896 65.178 63.100 0.303 0.000 0.778 121 P CB 0.157 31.994 31.700 0.228 0.000 0.764 122 D N -2.158 118.276 120.400 0.056 0.000 2.355 122 D HA 0.138 4.778 4.640 -0.000 0.000 0.206 122 D C 1.035 177.326 176.300 -0.016 0.000 1.010 122 D CA -0.150 53.815 54.000 -0.058 0.000 0.875 122 D CB -0.696 40.054 40.800 -0.084 0.000 0.966 122 D HN 0.003 nan 8.370 nan 0.000 0.512 123 A N 1.388 124.234 122.820 0.044 0.000 2.297 123 A HA 0.359 4.679 4.320 -0.000 0.000 0.279 123 A C -1.502 176.103 177.584 0.035 0.000 1.219 123 A CA -0.438 51.625 52.037 0.044 0.000 0.827 123 A CB -0.532 18.514 19.000 0.076 0.000 1.129 123 A HN 0.183 nan 8.150 nan 0.000 0.511 124 P HA 0.408 nan 4.420 nan 0.000 0.342 124 P C -0.119 177.199 177.300 0.030 0.000 1.384 124 P CA 0.149 63.263 63.100 0.024 0.000 0.837 124 P CB 0.236 31.946 31.700 0.016 0.000 2.025 125 I N -4.144 116.440 120.570 0.024 0.000 2.798 125 I HA 0.304 4.474 4.170 -0.000 0.000 0.323 125 I C 0.264 176.394 176.117 0.021 0.000 1.468 125 I CA -0.735 60.578 61.300 0.023 0.000 0.800 125 I CB 0.075 38.091 38.000 0.027 0.000 2.090 125 I HN 0.188 nan 8.210 nan 0.000 0.584 126 Q N 0.353 120.165 119.800 0.021 0.000 2.298 126 Q HA 0.591 4.931 4.340 -0.000 0.000 0.181 126 Q C -0.266 175.751 176.000 0.029 0.000 1.004 126 Q CA -0.936 54.879 55.803 0.021 0.000 1.050 126 Q CB 1.181 29.929 28.738 0.017 0.000 1.254 126 Q HN 0.153 nan 8.270 nan 0.000 0.531 127 V N 1.513 121.444 119.914 0.028 0.000 2.416 127 V HA 0.198 4.318 4.120 -0.000 0.000 0.267 127 V C 1.061 177.190 176.094 0.058 0.000 1.007 127 V CA 1.700 64.022 62.300 0.037 0.000 1.102 127 V CB -0.806 31.029 31.823 0.021 0.000 1.035 127 V HN 1.004 nan 8.190 nan 0.000 0.473 128 G N 3.527 112.381 108.800 0.091 0.000 2.132 128 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.234 128 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.234 128 G C 0.465 175.390 174.900 0.041 0.000 0.989 128 G CA 0.240 45.401 45.100 0.101 0.000 0.676 128 G HN 0.608 nan 8.290 nan 0.000 0.522 129 N N 0.427 119.142 118.700 0.024 0.000 2.255 129 N HA 0.590 5.330 4.740 -0.000 0.000 0.260 129 N C 0.388 175.862 175.510 -0.060 0.000 1.288 129 N CA 1.066 54.118 53.050 0.003 0.000 0.894 129 N CB 0.615 39.109 38.487 0.011 0.000 1.033 129 N HN 1.287 nan 8.380 nan 0.000 0.477 130 A N 0.024 122.798 122.820 -0.076 0.000 2.577 130 A HA 0.689 5.009 4.320 -0.000 0.000 0.297 130 A C -1.452 176.048 177.584 -0.140 0.000 1.060 130 A CA -0.478 51.389 52.037 -0.284 0.000 0.697 130 A CB 1.108 19.855 19.000 -0.422 0.000 1.281 130 A HN 0.552 nan 8.150 nan 0.000 0.402 131 L N 1.729 122.797 121.223 -0.257 0.000 2.789 131 L HA 0.479 4.819 4.340 -0.000 0.000 0.254 131 L C -3.024 173.968 176.870 0.204 0.000 0.952 131 L CA -1.328 53.622 54.840 0.182 0.000 0.942 131 L CB 3.029 45.187 42.059 0.165 0.000 1.502 131 L HN 0.561 nan 8.230 nan 0.000 0.425 132 P HA 0.244 nan 4.420 nan 0.000 0.278 132 P C 0.400 177.762 177.300 0.104 0.000 1.258 132 P CA -0.649 62.584 63.100 0.222 0.000 0.811 132 P CB 0.632 32.447 31.700 0.191 0.000 1.063 133 L N 0.102 121.355 121.223 0.050 0.000 2.447 133 L HA -0.130 4.210 4.340 -0.000 0.000 0.225 133 L C 1.999 178.821 176.870 -0.081 0.000 1.148 133 L CA 1.631 56.472 54.840 0.002 0.000 0.808 133 L CB -1.552 40.506 42.059 -0.001 0.000 0.928 133 L HN 0.416 nan 8.230 nan 0.000 0.448 134 R N -0.211 120.190 120.500 -0.165 0.000 2.120 134 R HA -0.081 4.259 4.340 -0.000 0.000 0.234 134 R C 1.356 177.245 176.300 -0.684 0.000 1.123 134 R CA 1.103 56.923 56.100 -0.466 0.000 0.975 134 R CB -0.481 29.466 30.300 -0.589 0.000 0.866 134 R HN 0.373 nan 8.270 nan 0.000 0.446 135 F N -1.008 118.961 119.950 0.032 0.000 2.817 135 F HA 0.381 4.908 4.527 -0.000 0.000 0.319 135 F C 0.302 176.121 175.800 0.033 0.000 1.136 135 F CA -0.605 57.413 58.000 0.029 0.000 1.177 135 F CB 0.654 39.673 39.000 0.033 0.000 1.088 135 F HN -0.249 nan 8.300 nan 0.000 0.520 136 I N 2.623 123.275 120.570 0.136 0.000 2.474 136 I HA 0.207 4.377 4.170 -0.000 0.000 0.287 136 I C -1.876 174.284 176.117 0.071 0.000 1.048 136 I CA -1.806 59.551 61.300 0.095 0.000 1.383 136 I CB 0.788 38.825 38.000 0.062 0.000 1.412 136 I HN -0.171 nan 8.210 nan 0.000 0.531 137 P HA -0.060 nan 4.420 nan 0.000 0.271 137 P C 0.596 177.918 177.300 0.036 0.000 1.238 137 P CA -0.129 63.000 63.100 0.049 0.000 0.794 137 P CB 0.618 32.344 31.700 0.042 0.000 0.959 138 V N 1.354 121.287 119.914 0.030 0.000 2.273 138 V HA -0.019 4.101 4.120 -0.000 0.000 0.206 138 V C 1.236 177.344 176.094 0.023 0.000 0.970 138 V CA 1.716 64.030 62.300 0.024 0.000 1.050 138 V CB -1.473 30.363 31.823 0.021 0.000 0.672 138 V HN 0.707 nan 8.190 nan 0.000 0.471 139 G N 1.930 110.743 108.800 0.021 0.000 2.687 139 G HA2 0.225 4.185 3.960 -0.000 0.000 0.288 139 G HA3 0.225 4.185 3.960 -0.000 0.000 0.288 139 G C 0.166 175.080 174.900 0.023 0.000 0.713 139 G CA 0.895 46.007 45.100 0.021 0.000 2.023 139 G HN 0.744 nan 8.290 nan 0.000 0.529 140 T N 0.454 115.023 114.554 0.025 0.000 2.909 140 T HA 0.454 4.804 4.350 -0.000 0.000 0.289 140 T C -0.039 174.678 174.700 0.029 0.000 1.005 140 T CA -0.483 61.634 62.100 0.028 0.000 1.084 140 T CB 1.133 70.019 68.868 0.030 0.000 0.975 140 T HN 0.276 nan 8.240 nan 0.000 0.509 141 V N 5.420 125.353 119.914 0.031 0.000 2.357 141 V HA 0.719 4.839 4.120 -0.000 0.000 0.281 141 V C -0.282 175.842 176.094 0.050 0.000 1.015 141 V CA -0.789 61.532 62.300 0.035 0.000 0.827 141 V CB 0.737 32.576 31.823 0.027 0.000 1.018 141 V HN 0.739 nan 8.190 nan 0.000 0.432 142 V N 4.694 124.646 119.914 0.064 0.000 3.012 142 V HA 0.657 4.777 4.120 -0.000 0.000 0.307 142 V C -1.269 174.906 176.094 0.134 0.000 1.166 142 V CA -0.450 61.904 62.300 0.090 0.000 0.974 142 V CB 2.379 34.225 31.823 0.038 0.000 1.040 142 V HN 1.055 nan 8.190 nan 0.000 0.428 143 H N 4.291 123.366 119.070 0.009 0.000 2.499 143 H HA 0.818 5.373 4.556 -0.000 0.000 0.340 143 H C -0.117 175.223 175.328 0.021 0.000 1.148 143 H CA -0.097 55.962 56.048 0.018 0.000 1.215 143 H CB 1.667 31.440 29.762 0.018 0.000 1.529 143 H HN 2.132 nan 8.280 nan 0.000 0.510 144 A N 2.051 124.834 122.820 -0.061 0.000 1.940 144 A HA -0.053 4.267 4.320 -0.000 0.000 0.245 144 A C -1.002 176.552 177.584 -0.049 0.000 1.356 144 A CA 0.386 52.368 52.037 -0.092 0.000 0.699 144 A CB -2.049 16.814 19.000 -0.229 0.000 1.180 144 A HN 0.568 nan 8.150 nan 0.000 0.272 145 V N 3.621 123.547 119.914 0.020 0.000 2.459 145 V HA 0.541 4.661 4.120 -0.000 0.000 0.295 145 V C 0.555 176.708 176.094 0.098 0.000 1.029 145 V CA 0.075 62.406 62.300 0.052 0.000 0.874 145 V CB 1.843 33.695 31.823 0.049 0.000 0.985 145 V HN 1.063 nan 8.190 nan 0.000 0.438 146 E N 4.741 125.037 120.200 0.160 0.000 2.316 146 E HA 0.407 4.757 4.350 -0.000 0.000 0.275 146 E C -0.477 176.216 176.600 0.155 0.000 1.029 146 E CA -0.594 55.943 56.400 0.229 0.000 0.871 146 E CB 1.440 31.383 29.700 0.405 0.000 1.022 146 E HN 0.434 nan 8.360 nan 0.000 0.418 147 L N 2.633 123.937 121.223 0.134 0.000 2.543 147 L HA 0.155 4.495 4.340 -0.000 0.000 0.231 147 L C 0.330 177.244 176.870 0.074 0.000 1.194 147 L CA -0.047 54.846 54.840 0.088 0.000 0.823 147 L CB 0.412 42.509 42.059 0.064 0.000 1.374 147 L HN 0.908 nan 8.230 nan 0.000 0.507 148 E N 1.867 122.093 120.200 0.043 0.000 3.713 148 E HA -0.191 4.159 4.350 -0.000 0.000 0.301 148 E C -1.985 174.576 176.600 -0.064 0.000 0.787 148 E CA -0.420 55.978 56.400 -0.005 0.000 1.014 148 E CB -0.047 29.656 29.700 0.005 0.000 0.949 148 E HN 0.377 nan 8.360 nan 0.000 0.546 149 P HA -0.202 nan 4.420 nan 0.000 0.110 149 P C -0.721 176.481 177.300 -0.162 0.000 0.739 149 P CA 1.179 64.104 63.100 -0.291 0.000 1.065 149 P CB -0.390 31.065 31.700 -0.408 0.000 1.586 150 K N -0.461 119.860 120.400 -0.132 0.000 3.161 150 K HA -0.212 4.108 4.320 -0.000 0.000 0.270 150 K C 0.301 177.074 176.600 0.287 0.000 1.115 150 K CA 0.802 57.012 56.287 -0.128 0.000 0.789 150 K CB -1.564 30.630 32.500 -0.510 0.000 1.256 150 K HN 0.219 nan 8.250 nan 0.000 0.492 151 K N 1.030 121.589 120.400 0.266 0.000 2.997 151 K HA 0.375 4.695 4.320 -0.000 0.000 0.249 151 K C 0.712 177.467 176.600 0.258 0.000 1.284 151 K CA 0.565 56.991 56.287 0.231 0.000 1.245 151 K CB -0.171 32.395 32.500 0.110 0.000 1.670 151 K HN 0.500 nan 8.250 nan 0.000 0.385 152 G N 0.798 109.841 108.800 0.405 0.000 2.740 152 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.250 152 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.250 152 G C -0.546 174.404 174.900 0.083 0.000 1.358 152 G CA -0.391 44.735 45.100 0.043 0.000 0.897 152 G HN 0.714 nan 8.290 nan 0.000 0.567 153 A N -0.065 122.734 122.820 -0.035 0.000 2.322 153 A HA 0.715 5.035 4.320 -0.000 0.000 0.327 153 A C 0.568 178.166 177.584 0.022 0.000 1.394 153 A CA -0.238 51.820 52.037 0.034 0.000 0.921 153 A CB 0.630 19.640 19.000 0.017 0.000 1.153 153 A HN 0.519 nan 8.150 nan 0.000 0.523 154 K N 2.708 123.125 120.400 0.027 0.000 2.758 154 K HA 0.409 4.729 4.320 -0.000 0.000 0.208 154 K C -0.937 175.677 176.600 0.023 0.000 1.091 154 K CA 0.281 56.568 56.287 0.001 0.000 1.059 154 K CB 0.313 32.803 32.500 -0.016 0.000 0.801 154 K HN 0.658 nan 8.250 nan 0.000 0.470 155 L N 0.196 121.444 121.223 0.042 0.000 2.482 155 L HA 0.597 4.937 4.340 -0.000 0.000 0.263 155 L C -1.009 175.900 176.870 0.064 0.000 0.957 155 L CA -0.915 53.953 54.840 0.048 0.000 0.836 155 L CB 2.306 44.392 42.059 0.044 0.000 1.324 155 L HN 0.211 nan 8.230 nan 0.000 0.406 156 A N 2.656 125.516 122.820 0.067 0.000 3.076 156 A HA 0.008 4.328 4.320 -0.000 0.000 0.272 156 A C -0.528 177.114 177.584 0.098 0.000 1.231 156 A CA -0.106 51.981 52.037 0.084 0.000 0.713 156 A CB -1.076 17.988 19.000 0.107 0.000 1.252 156 A HN 0.810 nan 8.150 nan 0.000 0.355 157 R N 0.261 120.806 120.500 0.076 0.000 3.176 157 R HA 0.908 5.248 4.340 -0.000 0.000 0.247 157 R C 0.539 176.876 176.300 0.062 0.000 1.382 157 R CA -0.527 55.620 56.100 0.078 0.000 1.040 157 R CB 0.766 31.113 30.300 0.078 0.000 1.426 157 R HN 2.331 nan 8.270 nan 0.000 0.485 158 A N 0.223 123.080 122.820 0.062 0.000 2.482 158 A HA 0.156 4.476 4.320 -0.000 0.000 0.283 158 A C 0.780 178.396 177.584 0.054 0.000 1.411 158 A CA 1.111 53.177 52.037 0.048 0.000 0.725 158 A CB -2.011 17.010 19.000 0.035 0.000 1.140 158 A HN 1.894 nan 8.150 nan 0.000 0.375 159 A N -0.740 122.125 122.820 0.075 0.000 2.829 159 A HA 0.190 4.510 4.320 -0.000 0.000 0.323 159 A C 2.325 179.999 177.584 0.150 0.000 1.928 159 A CA 2.302 54.422 52.037 0.138 0.000 0.992 159 A CB -1.751 17.302 19.000 0.088 0.000 1.436 159 A HN 2.959 nan 8.150 nan 0.000 0.655 160 G N -0.513 108.350 108.800 0.105 0.000 4.917 160 G HA2 0.587 4.547 3.960 -0.000 0.000 0.244 160 G HA3 0.587 4.547 3.960 -0.000 0.000 0.244 160 G C 0.146 175.056 174.900 0.017 0.000 1.072 160 G CA 1.497 46.617 45.100 0.034 0.000 0.850 160 G HN 1.702 nan 8.290 nan 0.000 0.559 161 T N -2.147 112.426 114.554 0.030 0.000 2.833 161 T HA 0.735 5.085 4.350 -0.000 0.000 0.312 161 T C 0.227 174.945 174.700 0.030 0.000 1.085 161 T CA -0.438 61.678 62.100 0.028 0.000 0.955 161 T CB 1.906 70.795 68.868 0.035 0.000 1.353 161 T HN 0.357 nan 8.240 nan 0.000 0.544 162 S N -1.362 114.359 115.700 0.036 0.000 2.543 162 S HA 0.588 5.058 4.470 -0.000 0.000 0.274 162 S C -1.233 173.393 174.600 0.044 0.000 1.149 162 S CA -0.429 57.798 58.200 0.045 0.000 0.866 162 S CB 1.018 64.237 63.200 0.031 0.000 1.111 162 S HN 1.199 nan 8.310 nan 0.000 0.457 163 A N 2.663 125.514 122.820 0.052 0.000 2.320 163 A HA 0.647 4.966 4.320 -0.000 0.000 0.287 163 A C -0.213 177.393 177.584 0.035 0.000 1.181 163 A CA -0.200 51.863 52.037 0.043 0.000 0.831 163 A CB 0.333 19.361 19.000 0.046 0.000 1.102 163 A HN 0.710 nan 8.150 nan 0.000 0.513 164 Q N 2.170 121.988 119.800 0.029 0.000 2.340 164 Q HA 0.723 5.063 4.340 -0.000 0.000 0.268 164 Q C -1.493 174.521 176.000 0.024 0.000 1.031 164 Q CA -0.217 55.602 55.803 0.025 0.000 0.804 164 Q CB 1.136 29.887 28.738 0.021 0.000 1.286 164 Q HN 0.456 nan 8.270 nan 0.000 0.448 165 I N 2.005 122.589 120.570 0.023 0.000 2.863 165 I HA 0.314 4.484 4.170 -0.000 0.000 0.311 165 I C 0.420 176.549 176.117 0.020 0.000 1.026 165 I CA -0.255 61.058 61.300 0.022 0.000 1.077 165 I CB 2.159 40.173 38.000 0.023 0.000 1.262 165 I HN 0.857 nan 8.210 nan 0.000 0.461 166 Q N 1.866 121.677 119.800 0.019 0.000 2.118 166 Q HA 0.482 4.822 4.340 -0.000 0.000 0.219 166 Q C -0.429 175.582 176.000 0.018 0.000 0.794 166 Q CA -0.243 55.571 55.803 0.018 0.000 1.035 166 Q CB 1.541 30.290 28.738 0.018 0.000 1.177 166 Q HN 0.862 nan 8.270 nan 0.000 0.478 167 G N 1.360 110.171 108.800 0.018 0.000 2.404 167 G HA2 -0.050 3.910 3.960 -0.000 0.000 0.230 167 G HA3 -0.050 3.910 3.960 -0.000 0.000 0.230 167 G C -1.221 173.689 174.900 0.016 0.000 1.516 167 G CA -1.114 43.996 45.100 0.017 0.000 1.026 167 G HN 0.034 nan 8.290 nan 0.000 0.660 168 R N 2.167 122.674 120.500 0.011 0.000 2.351 168 R HA 0.218 4.558 4.340 -0.000 0.000 0.321 168 R C -0.126 176.176 176.300 0.004 0.000 1.182 168 R CA -0.129 55.973 56.100 0.003 0.000 1.011 168 R CB 0.513 30.805 30.300 -0.013 0.000 1.048 168 R HN 0.424 nan 8.270 nan 0.000 0.490 169 E N 1.712 121.924 120.200 0.020 0.000 2.197 169 E HA 0.204 4.554 4.350 -0.000 0.000 0.281 169 E C 1.090 177.711 176.600 0.035 0.000 0.995 169 E CA 0.089 56.507 56.400 0.030 0.000 0.808 169 E CB 1.810 31.538 29.700 0.046 0.000 1.093 169 E HN 0.728 nan 8.360 nan 0.000 0.394 170 G N 5.241 114.050 108.800 0.015 0.000 2.620 170 G HA2 -0.417 3.543 3.960 -0.000 0.000 0.315 170 G HA3 -0.417 3.543 3.960 -0.000 0.000 0.315 170 G C 0.614 175.467 174.900 -0.077 0.000 1.179 170 G CA 0.850 45.946 45.100 -0.006 0.000 0.971 170 G HN 0.689 nan 8.290 nan 0.000 0.544 171 D N -0.977 119.328 120.400 -0.158 0.000 2.597 171 D HA 0.134 4.774 4.640 -0.000 0.000 0.261 171 D C 1.285 177.385 176.300 -0.334 0.000 1.023 171 D CA 0.551 54.363 54.000 -0.313 0.000 0.927 171 D CB -0.021 40.483 40.800 -0.492 0.000 1.168 171 D HN 0.507 nan 8.370 nan 0.000 0.491 172 Y N 1.113 121.280 120.300 -0.221 0.000 2.183 172 Y HA 0.306 4.856 4.550 -0.000 0.000 0.380 172 Y C 0.763 176.585 175.900 -0.130 0.000 1.308 172 Y CA -0.535 57.430 58.100 -0.225 0.000 1.813 172 Y CB 0.330 38.641 38.460 -0.248 0.000 1.584 172 Y HN -0.157 nan 8.280 nan 0.000 0.665 173 V N 1.105 121.074 119.914 0.092 0.000 2.969 173 V HA 0.378 4.498 4.120 -0.000 0.000 0.304 173 V C -0.327 175.781 176.094 0.024 0.000 1.192 173 V CA -1.069 61.254 62.300 0.039 0.000 0.962 173 V CB 1.174 33.008 31.823 0.018 0.000 1.045 173 V HN 0.649 nan 8.190 nan 0.000 0.428 174 I N 4.740 125.324 120.570 0.023 0.000 3.434 174 I HA 0.244 4.414 4.170 -0.000 0.000 0.212 174 I C -0.116 176.011 176.117 0.016 0.000 1.348 174 I CA 0.183 61.495 61.300 0.019 0.000 0.948 174 I CB 0.199 38.213 38.000 0.024 0.000 1.607 174 I HN 0.587 nan 8.210 nan 0.000 0.907 175 L N 0.617 121.851 121.223 0.018 0.000 3.206 175 L HA 0.263 4.603 4.340 -0.000 0.000 0.260 175 L C -1.100 175.782 176.870 0.021 0.000 0.959 175 L CA -0.581 54.270 54.840 0.019 0.000 1.061 175 L CB 1.441 43.510 42.059 0.017 0.000 1.760 175 L HN 0.519 nan 8.230 nan 0.000 0.495 176 R N 4.245 124.758 120.500 0.022 0.000 2.239 176 R HA 0.638 4.978 4.340 -0.000 0.000 0.332 176 R C -1.088 175.225 176.300 0.023 0.000 0.988 176 R CA -0.425 55.688 56.100 0.021 0.000 0.859 176 R CB 0.676 30.988 30.300 0.019 0.000 1.148 176 R HN 0.530 nan 8.270 nan 0.000 0.482 177 L N 6.391 127.628 121.223 0.023 0.000 2.529 177 L HA 0.114 4.454 4.340 -0.000 0.000 0.287 177 L C -1.233 175.652 176.870 0.025 0.000 1.241 177 L CA -1.084 53.771 54.840 0.025 0.000 0.857 177 L CB 0.307 42.381 42.059 0.025 0.000 1.113 177 L HN 0.567 nan 8.230 nan 0.000 0.504 178 P HA -0.123 nan 4.420 nan 0.000 0.238 178 P C -0.287 177.026 177.300 0.023 0.000 1.175 178 P CA 1.008 64.125 63.100 0.027 0.000 0.757 178 P CB -0.017 31.703 31.700 0.034 0.000 0.839 179 S N -2.678 113.034 115.700 0.021 0.000 2.751 179 S HA 0.502 4.972 4.470 -0.000 0.000 0.148 179 S C 0.098 174.709 174.600 0.018 0.000 1.057 179 S CA -0.322 57.889 58.200 0.018 0.000 1.103 179 S CB -0.617 62.594 63.200 0.019 0.000 1.709 179 S HN 0.394 nan 8.310 nan 0.000 0.484 180 G N 0.812 109.622 108.800 0.017 0.000 2.787 180 G HA2 0.270 4.230 3.960 -0.000 0.000 0.685 180 G HA3 0.270 4.230 3.960 -0.000 0.000 0.685 180 G C -0.343 174.568 174.900 0.019 0.000 1.437 180 G CA 0.251 45.361 45.100 0.017 0.000 0.872 180 G HN 1.595 nan 8.290 nan 0.000 0.566 181 E N -2.089 118.122 120.200 0.019 0.000 8.389 181 E HA -0.087 4.263 4.350 -0.000 0.000 0.468 181 E C -1.026 175.587 176.600 0.023 0.000 0.993 181 E CA 0.475 56.887 56.400 0.021 0.000 1.743 181 E CB -0.415 29.299 29.700 0.023 0.000 0.996 181 E HN 1.724 nan 8.360 nan 0.000 0.262 182 L N 3.354 124.592 121.223 0.025 0.000 2.362 182 L HA 0.767 5.106 4.340 -0.000 0.000 0.275 182 L C -0.647 176.245 176.870 0.037 0.000 0.998 182 L CA -0.708 54.149 54.840 0.027 0.000 0.820 182 L CB 1.196 43.270 42.059 0.025 0.000 1.270 182 L HN 0.525 nan 8.230 nan 0.000 0.415 183 R N 4.214 124.736 120.500 0.037 0.000 2.664 183 R HA 0.337 4.677 4.340 -0.000 0.000 0.266 183 R C -1.478 174.835 176.300 0.022 0.000 1.046 183 R CA -0.682 55.448 56.100 0.051 0.000 0.885 183 R CB 2.295 32.627 30.300 0.054 0.000 1.254 183 R HN 0.766 nan 8.270 nan 0.000 0.465 184 K N 0.631 121.034 120.400 0.004 0.000 2.332 184 K HA 0.482 4.802 4.320 -0.000 0.000 0.246 184 K C -0.891 175.607 176.600 -0.169 0.000 1.066 184 K CA -0.405 55.814 56.287 -0.113 0.000 0.898 184 K CB 0.597 32.941 32.500 -0.260 0.000 1.192 184 K HN 0.263 nan 8.250 nan 0.000 0.509 185 V N 0.426 120.227 119.914 -0.187 0.000 3.022 185 V HA 0.069 4.189 4.120 -0.000 0.000 0.272 185 V C -1.493 174.653 176.094 0.087 0.000 1.584 185 V CA -0.755 61.497 62.300 -0.079 0.000 0.974 185 V CB 1.357 33.178 31.823 -0.003 0.000 1.219 185 V HN 0.987 nan 8.190 nan 0.000 0.450 186 H N 3.217 122.351 119.070 0.107 0.000 3.038 186 H HA 0.311 4.867 4.556 -0.000 0.000 0.338 186 H C 1.318 176.678 175.328 0.053 0.000 1.041 186 H CA 1.958 58.146 56.048 0.233 0.000 1.394 186 H CB 1.801 31.624 29.762 0.101 0.000 1.357 186 H HN 0.912 nan 8.280 nan 0.000 0.600 187 G N 3.124 111.717 108.800 -0.345 0.000 2.514 187 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.217 187 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.217 187 G C 0.672 175.547 174.900 -0.042 0.000 1.198 187 G CA 0.807 45.772 45.100 -0.226 0.000 0.780 187 G HN 0.737 nan 8.290 nan 0.000 0.565 188 E N 0.113 120.364 120.200 0.085 0.000 2.122 188 E HA 0.291 4.641 4.350 -0.000 0.000 0.288 188 E C -0.907 175.735 176.600 0.071 0.000 1.260 188 E CA -0.602 55.820 56.400 0.036 0.000 1.344 188 E CB -0.382 29.309 29.700 -0.015 0.000 1.337 188 E HN 0.156 nan 8.360 nan 0.000 0.484 189 C N 3.782 123.143 119.300 0.101 0.000 2.206 189 C HA 0.223 4.683 4.460 -0.000 0.000 0.324 189 C C 0.080 175.180 174.990 0.183 0.000 1.120 189 C CA -1.016 58.079 59.018 0.129 0.000 1.546 189 C CB -1.346 26.470 27.740 0.127 0.000 2.023 189 C HN 0.561 nan 8.230 nan 0.000 0.448 190 Y N 2.467 122.798 120.300 0.053 0.000 2.607 190 Y HA 0.388 4.938 4.550 -0.000 0.000 0.348 190 Y C 0.572 176.554 175.900 0.138 0.000 1.261 190 Y CA 1.103 59.261 58.100 0.096 0.000 1.480 190 Y CB 0.404 38.926 38.460 0.103 0.000 1.358 190 Y HN 0.802 nan 8.280 nan 0.000 0.630 191 A N 1.820 124.449 122.820 -0.318 0.000 2.536 191 A HA 0.562 4.882 4.320 -0.000 0.000 0.293 191 A C -1.242 176.123 177.584 -0.366 0.000 1.119 191 A CA -0.225 51.672 52.037 -0.234 0.000 0.654 191 A CB 1.377 20.322 19.000 -0.092 0.000 1.291 191 A HN 0.627 nan 8.150 nan 0.000 0.439 192 T N 0.674 115.065 114.554 -0.271 0.000 2.985 192 T HA 0.525 4.875 4.350 -0.000 0.000 0.315 192 T C -0.151 174.452 174.700 -0.162 0.000 1.001 192 T CA 0.222 62.175 62.100 -0.245 0.000 1.016 192 T CB -0.064 68.654 68.868 -0.250 0.000 0.993 192 T HN 2.132 nan 8.240 nan 0.000 0.454 193 V N 3.835 123.736 119.914 -0.022 0.000 3.432 193 V HA 0.827 4.947 4.120 -0.000 0.000 0.304 193 V C 0.655 176.869 176.094 0.199 0.000 1.107 193 V CA 1.105 63.453 62.300 0.080 0.000 1.153 193 V CB 0.189 32.036 31.823 0.041 0.000 1.072 193 V HN 1.708 nan 8.190 nan 0.000 0.485 194 G N 1.720 110.607 108.800 0.145 0.000 2.674 194 G HA2 0.461 4.421 3.960 -0.000 0.000 0.686 194 G HA3 0.461 4.421 3.960 -0.000 0.000 0.686 194 G C -0.295 174.615 174.900 0.016 0.000 1.195 194 G CA -0.267 44.876 45.100 0.072 0.000 0.776 194 G HN 2.269 nan 8.290 nan 0.000 0.654 195 A N 1.423 124.215 122.820 -0.047 0.000 2.492 195 A HA 0.647 4.967 4.320 -0.000 0.000 0.254 195 A C 1.329 178.806 177.584 -0.180 0.000 1.091 195 A CA 0.449 52.441 52.037 -0.075 0.000 0.768 195 A CB 0.270 19.233 19.000 -0.061 0.000 1.028 195 A HN 2.087 nan 8.150 nan 0.000 0.498 196 V N 2.280 122.090 119.914 -0.173 0.000 3.531 196 V HA 0.021 4.141 4.120 -0.000 0.000 0.289 196 V C 1.712 177.685 176.094 -0.202 0.000 1.253 196 V CA 0.753 62.911 62.300 -0.237 0.000 1.362 196 V CB -0.296 31.490 31.823 -0.061 0.000 1.054 196 V HN 1.238 nan 8.190 nan 0.000 0.514 197 G N 1.964 110.661 108.800 -0.172 0.000 2.138 197 G HA2 0.046 4.006 3.960 -0.000 0.000 0.256 197 G HA3 0.046 4.006 3.960 -0.000 0.000 0.256 197 G C 0.201 175.032 174.900 -0.114 0.000 1.141 197 G CA 0.963 45.995 45.100 -0.113 0.000 0.967 197 G HN 1.200 nan 8.290 nan 0.000 0.435 198 N N 0.506 119.086 118.700 -0.200 0.000 2.889 198 N HA -0.129 4.611 4.740 -0.000 0.000 0.286 198 N C 1.136 176.431 175.510 -0.358 0.000 1.721 198 N CA 0.325 53.145 53.050 -0.384 0.000 1.506 198 N CB -0.258 37.768 38.487 -0.768 0.000 0.882 198 N HN 0.808 nan 8.380 nan 0.000 0.501 199 A N 3.592 126.256 122.820 -0.259 0.000 1.844 199 A HA -0.078 4.242 4.320 -0.000 0.000 0.212 199 A C 1.570 179.057 177.584 -0.162 0.000 1.221 199 A CA 1.571 53.509 52.037 -0.164 0.000 0.607 199 A CB -0.286 18.647 19.000 -0.112 0.000 0.878 199 A HN 0.826 nan 8.150 nan 0.000 0.451 200 D N 0.352 120.646 120.400 -0.177 0.000 2.160 200 D HA -0.216 4.423 4.640 -0.000 0.000 0.189 200 D C 1.257 177.518 176.300 -0.065 0.000 1.003 200 D CA 2.041 55.968 54.000 -0.121 0.000 0.846 200 D CB -0.687 40.040 40.800 -0.121 0.000 0.949 200 D HN 0.781 nan 8.370 nan 0.000 0.446 201 H N 0.841 119.848 119.070 -0.106 0.000 2.898 201 H HA 0.063 4.619 4.556 -0.000 0.000 0.291 201 H C 1.238 176.507 175.328 -0.097 0.000 1.101 201 H CA 0.193 56.169 56.048 -0.121 0.000 1.210 201 H CB -0.504 29.163 29.762 -0.158 0.000 1.278 201 H HN -0.027 nan 8.280 nan 0.000 0.640 202 K N 0.955 121.436 120.400 0.135 0.000 2.360 202 K HA -0.178 4.142 4.320 -0.000 0.000 0.201 202 K C -0.045 176.567 176.600 0.020 0.000 1.046 202 K CA 0.939 57.271 56.287 0.074 0.000 0.940 202 K CB -0.037 32.471 32.500 0.014 0.000 0.748 202 K HN 0.496 nan 8.250 nan 0.000 0.465 203 N N 0.829 119.526 118.700 -0.004 0.000 2.696 203 N HA 0.097 4.837 4.740 -0.000 0.000 0.308 203 N C -0.523 174.932 175.510 -0.092 0.000 1.915 203 N CA -0.434 52.584 53.050 -0.053 0.000 0.906 203 N CB -0.055 38.394 38.487 -0.063 0.000 1.284 203 N HN 0.144 nan 8.380 nan 0.000 0.488 204 I N -0.055 120.446 120.570 -0.114 0.000 2.992 204 I HA 0.095 4.265 4.170 -0.000 0.000 0.309 204 I C -0.194 175.817 176.117 -0.176 0.000 1.170 204 I CA -0.568 60.623 61.300 -0.181 0.000 1.862 204 I CB -0.544 37.288 38.000 -0.280 0.000 1.579 204 I HN -0.144 nan 8.210 nan 0.000 0.885 205 V N 7.346 127.145 119.914 -0.193 0.000 2.583 205 V HA -0.134 3.986 4.120 -0.000 0.000 0.302 205 V C 1.288 177.274 176.094 -0.180 0.000 1.033 205 V CA 0.018 62.202 62.300 -0.194 0.000 1.194 205 V CB -0.677 30.980 31.823 -0.277 0.000 0.879 205 V HN 0.601 nan 8.190 nan 0.000 0.482 206 L N 3.460 124.608 121.223 -0.124 0.000 6.609 206 L HA -0.272 4.068 4.340 -0.000 0.000 0.142 206 L C 1.039 177.843 176.870 -0.109 0.000 1.331 206 L CA 2.130 56.913 54.840 -0.095 0.000 1.722 206 L CB -1.739 40.284 42.059 -0.061 0.000 2.521 206 L HN 0.946 nan 8.230 nan 0.000 1.007 207 G N -0.798 107.957 108.800 -0.075 0.000 2.896 207 G HA2 0.572 4.532 3.960 -0.000 0.000 0.247 207 G HA3 0.572 4.532 3.960 -0.000 0.000 0.247 207 G C -1.168 173.716 174.900 -0.028 0.000 1.187 207 G CA 0.206 45.269 45.100 -0.062 0.000 0.837 207 G HN 0.592 nan 8.290 nan 0.000 0.559 208 K N -0.828 119.577 120.400 0.009 0.000 2.578 208 K HA 0.583 4.903 4.320 -0.000 0.000 0.269 208 K C 0.820 177.454 176.600 0.057 0.000 0.941 208 K CA 0.174 56.482 56.287 0.036 0.000 0.847 208 K CB 1.758 34.292 32.500 0.057 0.000 1.397 208 K HN 0.999 nan 8.250 nan 0.000 0.422 209 A N 2.260 125.104 122.820 0.040 0.000 2.892 209 A HA -0.274 4.046 4.320 -0.000 0.000 0.300 209 A C 1.557 179.162 177.584 0.035 0.000 0.747 209 A CA 2.576 54.630 52.037 0.027 0.000 1.284 209 A CB -1.751 17.262 19.000 0.020 0.000 0.659 209 A HN 0.963 nan 8.150 nan 0.000 0.469 210 G N -1.734 107.076 108.800 0.018 0.000 2.625 210 G HA2 -0.097 3.863 3.960 -0.000 0.000 0.214 210 G HA3 -0.097 3.863 3.960 -0.000 0.000 0.214 210 G C 1.414 176.332 174.900 0.029 0.000 1.132 210 G CA 1.050 46.124 45.100 -0.043 0.000 0.782 210 G HN 0.712 nan 8.290 nan 0.000 0.538 211 R N 0.856 121.514 120.500 0.264 0.000 2.249 211 R HA -0.099 4.241 4.340 -0.000 0.000 0.230 211 R C 2.260 178.876 176.300 0.526 0.000 1.121 211 R CA 1.587 58.094 56.100 0.678 0.000 0.997 211 R CB 0.012 30.568 30.300 0.428 0.000 0.867 211 R HN 0.479 nan 8.270 nan 0.000 0.465 212 S N -0.586 115.266 115.700 0.253 0.000 2.517 212 S HA 0.035 4.505 4.470 -0.000 0.000 0.214 212 S C 1.742 176.430 174.600 0.147 0.000 0.991 212 S CA -0.331 57.977 58.200 0.180 0.000 0.906 212 S CB 0.154 63.403 63.200 0.081 0.000 0.789 212 S HN 0.258 nan 8.310 nan 0.000 0.513 213 R N 0.836 121.388 120.500 0.086 0.000 2.148 213 R HA -0.040 4.300 4.340 -0.000 0.000 0.227 213 R C 1.125 177.466 176.300 0.069 0.000 1.103 213 R CA 0.909 57.015 56.100 0.010 0.000 0.983 213 R CB -0.455 29.774 30.300 -0.119 0.000 0.874 213 R HN 0.550 nan 8.270 nan 0.000 0.451 214 W N 0.775 122.117 121.300 0.070 0.000 2.504 214 W HA -0.159 4.501 4.660 -0.000 0.000 0.257 214 W C 0.933 177.532 176.519 0.134 0.000 1.225 214 W CA 0.860 58.270 57.345 0.109 0.000 1.205 214 W CB 0.150 29.694 29.460 0.140 0.000 1.137 214 W HN 0.190 nan 8.180 nan 0.000 0.612 215 L N -1.828 119.564 121.223 0.281 0.000 2.769 215 L HA 0.360 4.700 4.340 -0.000 0.000 0.175 215 L C 1.290 178.241 176.870 0.135 0.000 1.099 215 L CA 1.229 56.184 54.840 0.192 0.000 0.876 215 L CB -0.383 41.771 42.059 0.157 0.000 1.498 215 L HN -0.246 nan 8.230 nan 0.000 0.499 216 G N 0.437 109.308 108.800 0.119 0.000 4.314 216 G HA2 0.467 4.427 3.960 -0.000 0.000 0.249 216 G HA3 0.467 4.427 3.960 -0.000 0.000 0.249 216 G C -1.036 173.930 174.900 0.110 0.000 3.443 216 G CA -0.500 44.664 45.100 0.107 0.000 0.602 216 G HN 0.203 nan 8.290 nan 0.000 0.241 217 R N -0.742 119.810 120.500 0.088 0.000 2.604 217 R HA 0.865 5.205 4.340 -0.000 0.000 0.281 217 R C -0.896 175.437 176.300 0.056 0.000 1.020 217 R CA -1.014 55.122 56.100 0.061 0.000 0.899 217 R CB 1.823 32.116 30.300 -0.012 0.000 1.205 217 R HN 0.149 nan 8.270 nan 0.000 0.450 218 R N 1.950 122.504 120.500 0.091 0.000 2.803 218 R HA 0.559 4.899 4.340 -0.000 0.000 0.276 218 R C -2.294 174.041 176.300 0.058 0.000 0.978 218 R CA -2.456 53.706 56.100 0.104 0.000 0.939 218 R CB 1.982 32.401 30.300 0.197 0.000 1.179 218 R HN 0.660 nan 8.270 nan 0.000 0.472 219 P HA -0.008 nan 4.420 nan 0.000 0.266 219 P C -1.177 176.183 177.300 0.100 0.000 1.215 219 P CA 0.104 63.222 63.100 0.030 0.000 0.763 219 P CB 0.466 32.178 31.700 0.020 0.000 0.806 220 H N 3.962 123.011 119.070 -0.035 0.000 2.969 220 H HA 0.262 4.818 4.556 -0.000 0.000 0.269 220 H C 0.729 176.086 175.328 0.049 0.000 1.223 220 H CA -0.522 55.572 56.048 0.077 0.000 1.400 220 H CB -0.338 29.429 29.762 0.009 0.000 1.500 220 H HN 0.208 nan 8.280 nan 0.000 0.486 221 V N 2.946 122.763 119.914 -0.161 0.000 3.843 221 V HA 0.055 4.175 4.120 -0.000 0.000 0.289 221 V C 1.362 177.327 176.094 -0.216 0.000 1.065 221 V CA -0.342 61.879 62.300 -0.132 0.000 1.079 221 V CB 0.602 32.376 31.823 -0.082 0.000 1.192 221 V HN 0.819 nan 8.190 nan 0.000 0.464 222 R N 0.949 121.390 120.500 -0.099 0.000 2.395 222 R HA 0.106 4.446 4.340 -0.000 0.000 0.203 222 R C 1.869 178.105 176.300 -0.107 0.000 1.076 222 R CA 0.842 56.903 56.100 -0.065 0.000 1.059 222 R CB -1.141 29.154 30.300 -0.008 0.000 0.860 222 R HN 1.224 nan 8.270 nan 0.000 0.476 223 G N 1.644 110.324 108.800 -0.201 0.000 3.523 223 G HA2 -0.485 3.475 3.960 -0.000 0.000 0.361 223 G HA3 -0.485 3.475 3.960 -0.000 0.000 0.361 223 G C 0.823 175.668 174.900 -0.092 0.000 1.349 223 G CA 0.735 45.718 45.100 -0.195 0.000 1.173 223 G HN 0.519 nan 8.290 nan 0.000 0.709 224 A N 0.972 123.725 122.820 -0.111 0.000 2.190 224 A HA 0.595 4.915 4.320 -0.000 0.000 0.226 224 A C 1.525 179.083 177.584 -0.043 0.000 1.402 224 A CA 1.562 53.551 52.037 -0.080 0.000 1.288 224 A CB -0.910 18.019 19.000 -0.120 0.000 0.833 224 A HN 2.073 nan 8.150 nan 0.000 0.564 225 A N -0.748 122.136 122.820 0.106 0.000 2.594 225 A HA 0.551 4.871 4.320 -0.000 0.000 0.292 225 A C 0.085 177.779 177.584 0.183 0.000 1.026 225 A CA -0.262 51.896 52.037 0.201 0.000 0.983 225 A CB -0.089 18.967 19.000 0.093 0.000 1.233 225 A HN 0.512 nan 8.150 nan 0.000 0.519 226 M N 1.323 121.066 119.600 0.239 0.000 2.205 226 M HA 0.359 4.839 4.480 -0.000 0.000 0.344 226 M C -0.689 175.727 176.300 0.193 0.000 1.085 226 M CA -0.616 54.784 55.300 0.165 0.000 1.001 226 M CB 0.692 33.360 32.600 0.114 0.000 1.626 226 M HN 0.373 nan 8.290 nan 0.000 0.442 227 N N 4.969 123.713 118.700 0.074 0.000 1.914 227 N HA -0.141 4.599 4.740 -0.000 0.000 0.307 227 N C -2.535 172.975 175.510 -0.000 0.000 1.207 227 N CA 0.213 53.265 53.050 0.004 0.000 0.818 227 N CB -0.466 38.022 38.487 0.000 0.000 1.034 227 N HN 0.377 nan 8.380 nan 0.000 0.488 228 P HA -0.113 nan 4.420 nan 0.000 0.277 228 P C 0.808 178.100 177.300 -0.013 0.000 1.269 228 P CA 0.175 63.225 63.100 -0.084 0.000 0.840 228 P CB 0.366 31.998 31.700 -0.114 0.000 1.156 229 V N -2.924 116.981 119.914 -0.015 0.000 0.620 229 V HA -0.441 3.679 4.120 -0.000 0.000 0.092 229 V C 1.824 177.936 176.094 0.030 0.000 1.598 229 V CA 2.563 64.861 62.300 -0.003 0.000 3.316 229 V CB -2.435 29.384 31.823 -0.007 0.000 0.589 229 V HN 0.527 nan 8.190 nan 0.000 0.601 230 D N 0.415 120.845 120.400 0.050 0.000 2.149 230 D HA -0.144 4.496 4.640 -0.000 0.000 0.194 230 D C 1.198 177.596 176.300 0.163 0.000 1.001 230 D CA 2.551 56.600 54.000 0.082 0.000 0.849 230 D CB -0.154 40.695 40.800 0.081 0.000 0.939 230 D HN 0.910 nan 8.370 nan 0.000 0.449 231 H N -0.835 118.284 119.070 0.082 0.000 2.852 231 H HA 0.279 4.835 4.556 -0.000 0.000 0.274 231 H C -2.726 172.746 175.328 0.239 0.000 1.321 231 H CA -2.247 53.873 56.048 0.120 0.000 1.582 231 H CB 0.925 30.739 29.762 0.086 0.000 1.699 231 H HN -0.282 nan 8.280 nan 0.000 0.546 232 P HA 0.001 nan 4.420 nan 0.000 0.231 232 P C -0.390 176.842 177.300 -0.113 0.000 1.210 232 P CA 1.054 64.125 63.100 -0.048 0.000 1.332 232 P CB -0.451 31.242 31.700 -0.011 0.000 1.594 233 H N -0.028 118.857 119.070 -0.309 0.000 3.318 233 H HA 0.383 4.938 4.556 -0.000 0.000 0.291 233 H C 1.029 176.264 175.328 -0.156 0.000 1.628 233 H CA -0.345 55.537 56.048 -0.277 0.000 1.202 233 H CB 0.074 29.565 29.762 -0.452 0.000 1.802 233 H HN 0.169 nan 8.280 nan 0.000 0.671 234 G N 0.169 108.843 108.800 -0.210 0.000 2.844 234 G HA2 -0.027 3.933 3.960 -0.000 0.000 0.211 234 G HA3 -0.027 3.933 3.960 -0.000 0.000 0.211 234 G C 1.087 175.751 174.900 -0.393 0.000 1.368 234 G CA 1.965 46.944 45.100 -0.203 0.000 0.815 234 G HN 1.062 nan 8.290 nan 0.000 0.649 235 G N -0.404 108.146 108.800 -0.417 0.000 2.477 235 G HA2 0.214 4.173 3.960 -0.000 0.000 0.857 235 G HA3 0.214 4.173 3.960 -0.000 0.000 0.857 235 G C 1.438 176.200 174.900 -0.229 0.000 1.399 235 G CA 1.963 46.866 45.100 -0.328 0.000 0.897 235 G HN 2.223 nan 8.290 nan 0.000 0.509 236 G N -2.119 106.576 108.800 -0.175 0.000 2.131 236 G HA2 0.048 4.008 3.960 -0.000 0.000 0.223 236 G HA3 0.048 4.008 3.960 -0.000 0.000 0.223 236 G C 0.584 175.448 174.900 -0.061 0.000 0.990 236 G CA 1.089 46.124 45.100 -0.109 0.000 0.671 236 G HN 1.995 nan 8.290 nan 0.000 0.521 237 E N -2.803 117.371 120.200 -0.044 0.000 3.628 237 E HA -0.211 4.139 4.350 -0.000 0.000 0.309 237 E C 1.116 177.701 176.600 -0.024 0.000 0.839 237 E CA 1.277 57.663 56.400 -0.023 0.000 1.123 237 E CB -1.893 27.796 29.700 -0.018 0.000 1.568 237 E HN 1.695 nan 8.360 nan 0.000 0.440 238 G N 1.370 110.149 108.800 -0.034 0.000 3.939 238 G HA2 0.242 4.202 3.960 -0.000 0.000 0.268 238 G HA3 0.242 4.202 3.960 -0.000 0.000 0.268 238 G C 0.435 175.322 174.900 -0.023 0.000 1.172 238 G CA -0.251 44.831 45.100 -0.029 0.000 1.614 238 G HN 0.127 nan 8.290 nan 0.000 0.639 239 R N 0.197 120.689 120.500 -0.013 0.000 2.114 239 R HA -0.091 4.249 4.340 -0.000 0.000 0.164 239 R C 0.229 176.527 176.300 -0.003 0.000 0.443 239 R CA 0.656 56.754 56.100 -0.003 0.000 0.438 239 R CB -0.755 29.546 30.300 0.000 0.000 1.627 239 R HN 0.453 nan 8.270 nan 0.000 0.550 240 A N 4.439 127.256 122.820 -0.004 0.000 2.386 240 A HA 0.682 5.002 4.320 -0.000 0.000 0.311 240 A C -1.884 175.713 177.584 0.021 0.000 1.068 240 A CA -1.358 50.677 52.037 -0.002 0.000 0.743 240 A CB 1.173 20.160 19.000 -0.022 0.000 1.258 240 A HN 0.508 nan 8.150 nan 0.000 0.429 241 P HA 0.316 nan 4.420 nan 0.000 0.339 241 P C 0.589 177.926 177.300 0.062 0.000 1.376 241 P CA -0.194 62.931 63.100 0.041 0.000 0.797 241 P CB 0.458 32.173 31.700 0.025 0.000 1.872 242 R N -1.504 119.026 120.500 0.049 0.000 0.783 242 R HA 0.372 4.712 4.340 -0.000 0.000 0.060 242 R C 0.724 177.048 176.300 0.040 0.000 0.533 242 R CA 1.317 57.448 56.100 0.052 0.000 2.119 242 R CB -1.227 29.091 30.300 0.030 0.000 0.516 242 R HN 0.804 nan 8.270 nan 0.000 0.787 243 G N 0.772 109.587 108.800 0.025 0.000 2.288 243 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.205 243 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.205 243 G C -0.625 174.285 174.900 0.017 0.000 1.071 243 G CA 0.073 45.183 45.100 0.016 0.000 0.788 243 G HN 0.491 nan 8.290 nan 0.000 0.491 244 R N -1.350 119.161 120.500 0.018 0.000 1.052 244 R HA -0.116 4.224 4.340 -0.000 0.000 0.427 244 R C -2.711 173.601 176.300 0.021 0.000 1.365 244 R CA 1.074 57.184 56.100 0.017 0.000 1.346 244 R CB -0.469 29.839 30.300 0.014 0.000 3.713 244 R HN 0.425 nan 8.270 nan 0.000 0.503 245 P HA 0.384 nan 4.420 nan 0.000 0.308 245 P C -2.716 174.590 177.300 0.010 0.000 1.416 245 P CA -2.033 61.078 63.100 0.018 0.000 1.059 245 P CB 1.664 33.379 31.700 0.025 0.000 1.289 246 P HA 0.343 nan 4.420 nan 0.000 0.257 246 P C -0.843 176.413 177.300 -0.074 0.000 1.269 246 P CA 0.676 63.756 63.100 -0.034 0.000 1.122 246 P CB -0.462 31.218 31.700 -0.033 0.000 1.285 247 A N 2.133 124.899 122.820 -0.090 0.000 2.547 247 A HA 0.587 4.907 4.320 -0.000 0.000 0.297 247 A C 0.192 177.604 177.584 -0.286 0.000 1.056 247 A CA -0.478 51.450 52.037 -0.182 0.000 0.688 247 A CB 1.094 20.058 19.000 -0.060 0.000 1.282 247 A HN 0.243 nan 8.150 nan 0.000 0.400 248 S N 1.651 116.998 115.700 -0.589 0.000 2.611 248 S HA 0.192 4.662 4.470 -0.000 0.000 0.252 248 S C -1.401 173.040 174.600 -0.265 0.000 1.369 248 S CA -0.007 57.836 58.200 -0.595 0.000 0.975 248 S CB -0.088 62.387 63.200 -1.209 0.000 0.937 248 S HN 0.629 nan 8.310 nan 0.000 0.584 249 P HA -0.142 nan 4.420 nan 0.000 0.214 249 P C 0.603 178.038 177.300 0.225 0.000 1.169 249 P CA 0.961 64.070 63.100 0.015 0.000 0.908 249 P CB -0.057 31.707 31.700 0.106 0.000 0.791 250 W N 0.849 122.284 121.300 0.225 0.000 1.830 250 W HA 0.225 4.884 4.660 -0.000 0.000 0.461 250 W C 0.784 177.479 176.519 0.294 0.000 0.613 250 W CA 0.822 58.320 57.345 0.255 0.000 2.422 250 W CB -1.539 28.067 29.460 0.245 0.000 1.059 250 W HN 0.251 nan 8.180 nan 0.000 0.479 251 G N 2.088 111.102 108.800 0.357 0.000 2.230 251 G HA2 -0.351 3.608 3.960 -0.000 0.000 0.270 251 G HA3 -0.351 3.608 3.960 -0.000 0.000 0.270 251 G C 0.244 175.326 174.900 0.303 0.000 0.987 251 G CA 0.670 45.933 45.100 0.273 0.000 0.664 251 G HN 0.618 nan 8.290 nan 0.000 0.539 252 W N 1.361 122.762 121.300 0.169 0.000 2.335 252 W HA 0.693 5.353 4.660 -0.000 0.000 0.306 252 W C 0.036 176.595 176.519 0.066 0.000 1.216 252 W CA -1.749 55.657 57.345 0.101 0.000 1.237 252 W CB 0.229 29.729 29.460 0.067 0.000 1.243 252 W HN 0.272 nan 8.180 nan 0.000 0.493 253 Q N 2.386 122.182 119.800 -0.008 0.000 2.311 253 Q HA -0.028 4.312 4.340 -0.000 0.000 0.272 253 Q C 1.185 177.012 176.000 -0.288 0.000 1.012 253 Q CA 0.461 56.177 55.803 -0.146 0.000 0.891 253 Q CB 1.344 30.067 28.738 -0.024 0.000 1.201 253 Q HN 0.604 nan 8.270 nan 0.000 0.391 254 T N 1.537 115.854 114.554 -0.395 0.000 3.081 254 T HA -0.004 4.345 4.350 -0.000 0.000 0.255 254 T C -0.149 174.458 174.700 -0.156 0.000 1.113 254 T CA 0.175 62.033 62.100 -0.402 0.000 1.082 254 T CB 0.256 68.870 68.868 -0.424 0.000 0.939 254 T HN 0.420 nan 8.240 nan 0.000 0.506 255 K N -0.079 120.262 120.400 -0.099 0.000 2.213 255 K HA 0.686 5.006 4.320 -0.000 0.000 0.270 255 K C 1.134 177.728 176.600 -0.010 0.000 1.002 255 K CA -0.155 56.107 56.287 -0.043 0.000 0.868 255 K CB 0.900 33.378 32.500 -0.037 0.000 1.093 255 K HN -0.034 nan 8.250 nan 0.000 0.454 256 G N 2.084 110.887 108.800 0.006 0.000 2.480 256 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.246 256 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.246 256 G C -0.136 174.785 174.900 0.035 0.000 1.073 256 G CA 0.226 45.337 45.100 0.019 0.000 0.643 256 G HN 0.620 nan 8.290 nan 0.000 0.525 257 L N 2.262 123.513 121.223 0.047 0.000 2.698 257 L HA 0.201 4.541 4.340 -0.000 0.000 0.272 257 L C 0.677 177.600 176.870 0.088 0.000 1.154 257 L CA 0.966 55.852 54.840 0.075 0.000 0.964 257 L CB -0.311 41.816 42.059 0.113 0.000 1.272 257 L HN 0.326 nan 8.230 nan 0.000 0.483 258 K N 4.950 125.388 120.400 0.064 0.000 2.165 258 K HA 0.028 4.348 4.320 -0.000 0.000 0.270 258 K C 1.030 177.665 176.600 0.058 0.000 1.091 258 K CA -0.187 56.133 56.287 0.054 0.000 1.019 258 K CB 0.217 32.738 32.500 0.035 0.000 1.101 258 K HN 0.644 nan 8.250 nan 0.000 0.397 259 T N 2.474 117.074 114.554 0.077 0.000 3.374 259 T HA -0.144 4.206 4.350 -0.000 0.000 0.212 259 T C 1.271 175.974 174.700 0.006 0.000 0.981 259 T CA 1.005 63.136 62.100 0.050 0.000 2.269 259 T CB -0.092 68.816 68.868 0.065 0.000 1.403 259 T HN 0.882 nan 8.240 nan 0.000 0.350 260 R N 0.292 120.786 120.500 -0.011 0.000 4.018 260 R HA -0.251 4.089 4.340 -0.000 0.000 0.412 260 R C -0.670 175.609 176.300 -0.035 0.000 1.112 260 R CA 1.724 57.812 56.100 -0.020 0.000 1.358 260 R CB -1.860 28.439 30.300 -0.002 0.000 1.925 260 R HN 0.453 nan 8.270 nan 0.000 0.561 261 K N 0.440 120.813 120.400 -0.044 0.000 5.910 261 K HA -0.168 4.152 4.320 -0.000 0.000 0.496 261 K C 0.952 177.532 176.600 -0.032 0.000 1.222 261 K CA 1.100 57.358 56.287 -0.049 0.000 1.422 261 K CB -0.611 31.848 32.500 -0.069 0.000 1.780 261 K HN 0.464 nan 8.250 nan 0.000 0.384 262 R N 1.989 122.476 120.500 -0.023 0.000 2.313 262 R HA -0.284 4.056 4.340 -0.000 0.000 0.210 262 R C 0.966 177.253 176.300 -0.021 0.000 1.096 262 R CA 2.707 58.796 56.100 -0.017 0.000 0.681 262 R CB -0.314 29.977 30.300 -0.015 0.000 0.918 262 R HN 0.577 nan 8.270 nan 0.000 0.333 263 R N 1.516 122.001 120.500 -0.024 0.000 2.487 263 R HA -0.064 4.276 4.340 -0.000 0.000 0.211 263 R C 0.159 176.443 176.300 -0.025 0.000 1.354 263 R CA 0.177 56.261 56.100 -0.025 0.000 1.276 263 R CB -0.480 29.805 30.300 -0.025 0.000 0.935 263 R HN 0.046 nan 8.270 nan 0.000 0.483 264 K N 2.048 122.434 120.400 -0.023 0.000 2.473 264 K HA -0.054 4.266 4.320 -0.000 0.000 0.277 264 K C -1.606 174.981 176.600 -0.021 0.000 1.052 264 K CA -0.996 55.281 56.287 -0.018 0.000 1.114 264 K CB 0.525 33.017 32.500 -0.012 0.000 0.869 264 K HN -0.006 nan 8.250 nan 0.000 0.481 265 P HA 0.066 nan 4.420 nan 0.000 0.255 265 P C -0.602 176.703 177.300 0.007 0.000 1.427 265 P CA 0.146 63.239 63.100 -0.011 0.000 0.863 265 P CB 0.466 32.169 31.700 0.004 0.000 1.444 266 S N -1.433 114.274 115.700 0.013 0.000 2.593 266 S HA 0.102 4.572 4.470 -0.000 0.000 0.236 266 S C 0.774 175.364 174.600 -0.016 0.000 0.991 266 S CA -0.244 57.999 58.200 0.072 0.000 0.963 266 S CB 0.039 63.300 63.200 0.102 0.000 0.865 266 S HN 0.180 nan 8.310 nan 0.000 0.488 267 S N 1.187 116.822 115.700 -0.108 0.000 2.584 267 S HA 0.390 4.860 4.470 -0.000 0.000 0.270 267 S C 1.100 175.504 174.600 -0.327 0.000 1.346 267 S CA 0.139 58.249 58.200 -0.150 0.000 1.018 267 S CB 0.278 63.407 63.200 -0.118 0.000 0.899 267 S HN 0.575 nan 8.310 nan 0.000 0.542 268 R N 0.208 120.560 120.500 -0.246 0.000 1.611 268 R HA -0.216 4.123 4.340 -0.000 0.000 0.098 268 R C 1.546 177.745 176.300 -0.168 0.000 0.923 268 R CA 1.980 57.907 56.100 -0.289 0.000 1.935 268 R CB -1.943 28.053 30.300 -0.506 0.000 0.491 268 R HN 0.691 nan 8.270 nan 0.000 0.702 269 F N 2.039 121.944 119.950 -0.074 0.000 2.146 269 F HA 0.025 4.552 4.527 -0.000 0.000 0.298 269 F C 1.646 177.415 175.800 -0.052 0.000 1.096 269 F CA 0.535 58.484 58.000 -0.086 0.000 1.275 269 F CB -0.205 38.730 39.000 -0.109 0.000 1.008 269 F HN 0.087 nan 8.300 nan 0.000 0.480 270 I N -0.300 120.346 120.570 0.128 0.000 2.882 270 I HA 0.401 4.571 4.170 -0.000 0.000 0.286 270 I C -0.745 175.393 176.117 0.035 0.000 1.139 270 I CA -0.619 60.722 61.300 0.068 0.000 1.379 270 I CB 0.434 38.461 38.000 0.045 0.000 1.410 270 I HN -0.039 nan 8.210 nan 0.000 0.594 271 I N 3.879 124.466 120.570 0.029 0.000 2.667 271 I HA 0.603 4.773 4.170 -0.000 0.000 0.288 271 I C 0.483 176.610 176.117 0.016 0.000 1.267 271 I CA 0.354 61.665 61.300 0.017 0.000 1.055 271 I CB 1.307 39.318 38.000 0.018 0.000 1.294 271 I HN 1.214 nan 8.210 nan 0.000 0.429 272 A N 5.365 128.191 122.820 0.011 0.000 5.538 272 A HA -0.226 4.094 4.320 -0.000 0.000 0.361 272 A C 0.571 178.163 177.584 0.014 0.000 1.691 272 A CA 1.946 53.990 52.037 0.011 0.000 0.855 272 A CB -0.525 18.481 19.000 0.010 0.000 1.439 272 A HN 0.843 nan 8.150 nan 0.000 0.438 273 R N 0.000 120.508 120.500 0.014 0.000 2.786 273 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 273 R CA 0.000 56.109 56.100 0.015 0.000 0.921 273 R CB 0.000 30.309 30.300 0.015 0.000 0.687 273 R HN 0.000 nan 8.270 nan 0.000 0.535