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 3i9c_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 0.000 177.564 177.584 -0.033 0.000 1.274 2 A CA 0.000 52.023 52.037 -0.024 0.000 0.836 2 A CB 0.000 18.985 19.000 -0.026 0.000 0.831 3 V N 0.614 120.505 119.914 -0.038 0.000 2.700 3 V HA 0.301 4.421 4.120 0.000 0.000 0.246 3 V C -1.833 174.253 176.094 -0.015 0.000 1.817 3 V CA -0.383 61.896 62.300 -0.035 0.000 0.832 3 V CB 1.260 33.075 31.823 -0.014 0.000 1.340 3 V HN 1.011 nan 8.190 nan 0.000 0.479 4 K N 5.069 125.463 120.400 -0.011 0.000 2.185 4 K HA 0.634 4.954 4.320 0.000 0.000 0.271 4 K C -0.485 176.162 176.600 0.077 0.000 1.013 4 K CA -0.634 55.638 56.287 -0.026 0.000 0.943 4 K CB 1.392 33.820 32.500 -0.121 0.000 0.998 4 K HN 0.568 nan 8.250 nan 0.000 0.468 5 K N 1.095 121.519 120.400 0.040 0.000 2.306 5 K HA 0.507 4.827 4.320 0.000 0.000 0.236 5 K C -1.052 175.651 176.600 0.172 0.000 1.013 5 K CA -0.842 55.563 56.287 0.197 0.000 0.857 5 K CB 0.995 33.559 32.500 0.107 0.000 1.214 5 K HN 0.241 nan 8.250 nan 0.000 0.449 6 F N 1.079 121.010 119.950 -0.033 0.000 2.551 6 F HA 0.373 4.900 4.527 0.000 0.000 0.316 6 F C 0.091 175.834 175.800 -0.094 0.000 1.089 6 F CA -1.057 56.916 58.000 -0.045 0.000 0.915 6 F CB 1.368 40.302 39.000 -0.110 0.000 1.186 6 F HN 0.129 nan 8.300 nan 0.000 0.456 7 K N 3.666 124.148 120.400 0.138 0.000 2.401 7 K HA 0.141 4.461 4.320 0.000 0.000 0.278 7 K C -2.184 174.360 176.600 -0.094 0.000 1.018 7 K CA -1.323 55.009 56.287 0.074 0.000 0.981 7 K CB 0.228 32.832 32.500 0.173 0.000 0.933 7 K HN 0.257 nan 8.250 nan 0.000 0.477 8 P HA -0.072 nan 4.420 nan 0.000 0.238 8 P C -0.736 176.462 177.300 -0.170 0.000 1.729 8 P CA 0.167 63.118 63.100 -0.249 0.000 1.055 8 P CB -0.688 30.884 31.700 -0.214 0.000 1.980 9 Y N -0.379 119.916 120.300 -0.009 0.000 2.496 9 Y HA 0.473 5.023 4.550 -0.000 0.000 0.313 9 Y C 0.464 176.353 175.900 -0.018 0.000 1.184 9 Y CA -0.739 57.358 58.100 -0.006 0.000 1.275 9 Y CB -0.169 38.301 38.460 0.018 0.000 1.103 9 Y HN 0.139 nan 8.280 nan 0.000 0.513 10 T N 0.378 114.854 114.554 -0.131 0.000 3.168 10 T HA 0.226 4.576 4.350 0.000 0.000 0.373 10 T C -3.150 171.432 174.700 -0.197 0.000 1.681 10 T CA -1.263 60.780 62.100 -0.095 0.000 1.135 10 T CB 1.528 70.368 68.868 -0.046 0.000 1.477 10 T HN -0.032 nan 8.240 nan 0.000 0.480 11 P HA 0.149 nan 4.420 nan 0.000 0.291 11 P C 0.687 177.860 177.300 -0.212 0.000 1.287 11 P CA 1.225 64.210 63.100 -0.192 0.000 0.767 11 P CB -0.017 31.616 31.700 -0.112 0.000 1.290 12 S N -3.620 111.967 115.700 -0.189 0.000 3.123 12 S HA -0.267 4.203 4.470 0.000 0.000 0.330 12 S C 1.062 175.513 174.600 -0.247 0.000 1.248 12 S CA 1.746 59.847 58.200 -0.165 0.000 1.000 12 S CB -1.921 61.202 63.200 -0.128 0.000 1.049 12 S HN 0.667 nan 8.310 nan 0.000 0.658 13 R N 0.851 121.149 120.500 -0.337 0.000 2.576 13 R HA 0.405 4.745 4.340 0.000 0.000 0.237 13 R C 1.758 177.816 176.300 -0.403 0.000 0.917 13 R CA 0.439 56.286 56.100 -0.421 0.000 1.002 13 R CB -0.216 29.764 30.300 -0.535 0.000 1.428 13 R HN 0.482 nan 8.270 nan 0.000 0.603 14 R N -0.555 119.642 120.500 -0.505 0.000 2.200 14 R HA -0.073 4.267 4.340 0.000 0.000 0.234 14 R C 0.255 176.185 176.300 -0.617 0.000 1.127 14 R CA 1.802 57.510 56.100 -0.653 0.000 0.989 14 R CB -0.055 29.645 30.300 -0.999 0.000 0.869 14 R HN 0.302 nan 8.270 nan 0.000 0.459 15 F N -1.203 118.684 119.950 -0.104 0.000 2.767 15 F HA 0.277 4.804 4.527 -0.000 0.000 0.323 15 F C 0.820 176.562 175.800 -0.097 0.000 1.091 15 F CA -0.964 56.987 58.000 -0.082 0.000 1.192 15 F CB 0.315 39.266 39.000 -0.082 0.000 1.056 15 F HN -0.071 nan 8.300 nan 0.000 0.571 16 M N 2.337 121.916 119.600 -0.035 0.000 2.238 16 M HA 0.243 4.723 4.480 0.000 0.000 0.347 16 M C -0.131 176.143 176.300 -0.043 0.000 1.173 16 M CA 0.641 55.861 55.300 -0.134 0.000 1.147 16 M CB 0.741 33.118 32.600 -0.372 0.000 1.547 16 M HN 0.171 nan 8.290 nan 0.000 0.455 17 T N 2.085 116.648 114.554 0.015 0.000 2.956 17 T HA 0.610 4.960 4.350 0.000 0.000 0.312 17 T C -1.217 173.562 174.700 0.131 0.000 1.151 17 T CA -0.945 61.250 62.100 0.157 0.000 1.024 17 T CB 1.568 70.497 68.868 0.102 0.000 1.140 17 T HN 0.609 nan 8.240 nan 0.000 0.473 18 V N 2.037 122.083 119.914 0.219 0.000 2.680 18 V HA 0.843 4.963 4.120 0.000 0.000 0.309 18 V C 0.301 176.383 176.094 -0.019 0.000 1.052 18 V CA -0.667 61.712 62.300 0.132 0.000 0.908 18 V CB 1.476 33.448 31.823 0.247 0.000 1.001 18 V HN 1.502 nan 8.190 nan 0.000 0.431 19 A N 5.277 128.023 122.820 -0.123 0.000 2.520 19 A HA 0.359 4.679 4.320 0.000 0.000 0.245 19 A C 0.298 177.478 177.584 -0.673 0.000 1.072 19 A CA 0.125 51.994 52.037 -0.280 0.000 0.761 19 A CB -0.175 18.710 19.000 -0.191 0.000 1.004 19 A HN 0.988 nan 8.150 nan 0.000 0.499 20 D N 0.871 121.001 120.400 -0.449 0.000 2.344 20 D HA 0.235 4.875 4.640 0.000 0.000 0.244 20 D C -0.813 175.142 176.300 -0.576 0.000 1.134 20 D CA -0.095 53.638 54.000 -0.446 0.000 0.930 20 D CB 0.548 41.256 40.800 -0.153 0.000 1.175 20 D HN 0.343 nan 8.370 nan 0.000 0.437 21 F N 0.172 120.150 119.950 0.047 0.000 2.664 21 F HA 0.128 4.655 4.527 0.000 0.000 0.322 21 F C 1.801 177.620 175.800 0.031 0.000 1.324 21 F CA -0.699 57.332 58.000 0.052 0.000 1.154 21 F CB 0.402 39.429 39.000 0.045 0.000 1.236 21 F HN 0.270 nan 8.300 nan 0.000 0.532 22 S N -0.822 114.947 115.700 0.115 0.000 2.344 22 S HA -0.157 4.313 4.470 0.000 0.000 0.217 22 S C 1.620 176.266 174.600 0.078 0.000 1.033 22 S CA 1.014 59.260 58.200 0.077 0.000 1.017 22 S CB -0.220 63.000 63.200 0.033 0.000 0.941 22 S HN 0.321 nan 8.310 nan 0.000 0.430 23 E N 1.006 121.246 120.200 0.067 0.000 2.520 23 E HA 0.139 4.489 4.350 0.000 0.000 0.201 23 E C 0.817 177.460 176.600 0.072 0.000 1.122 23 E CA -0.107 56.324 56.400 0.051 0.000 0.896 23 E CB -0.345 29.374 29.700 0.032 0.000 0.891 23 E HN 0.371 nan 8.360 nan 0.000 0.533 24 I N 1.264 121.909 120.570 0.125 0.000 3.555 24 I HA -0.119 4.051 4.170 0.000 0.000 0.304 24 I C 1.212 177.367 176.117 0.063 0.000 1.246 24 I CA 0.437 61.820 61.300 0.138 0.000 1.220 24 I CB -1.886 36.251 38.000 0.228 0.000 1.001 24 I HN 0.072 nan 8.210 nan 0.000 0.513 25 T N 1.197 115.773 114.554 0.038 0.000 2.963 25 T HA -0.334 4.016 4.350 0.000 0.000 0.498 25 T C 0.455 175.160 174.700 0.008 0.000 0.982 25 T CA 1.355 63.460 62.100 0.008 0.000 1.949 25 T CB -0.044 68.812 68.868 -0.021 0.000 1.296 25 T HN 0.284 nan 8.240 nan 0.000 0.458 26 K N 1.578 121.973 120.400 -0.008 0.000 2.265 26 K HA 0.721 5.041 4.320 0.000 0.000 0.267 26 K C 0.285 176.875 176.600 -0.016 0.000 0.994 26 K CA -0.188 56.093 56.287 -0.009 0.000 0.860 26 K CB 1.981 34.476 32.500 -0.009 0.000 1.099 26 K HN 0.725 nan 8.250 nan 0.000 0.448 27 T N 0.431 114.976 114.554 -0.015 0.000 2.587 27 T HA 0.219 4.569 4.350 0.000 0.000 0.217 27 T C -0.431 174.258 174.700 -0.019 0.000 1.178 27 T CA -0.447 61.645 62.100 -0.013 0.000 1.203 27 T CB 0.306 69.171 68.868 -0.006 0.000 2.033 27 T HN 0.617 nan 8.240 nan 0.000 0.424 28 E N -0.359 119.830 120.200 -0.019 0.000 3.899 28 E HA -0.102 4.248 4.350 0.000 0.000 0.148 28 E C -2.544 174.056 176.600 -0.001 0.000 0.913 28 E CA 0.745 57.120 56.400 -0.042 0.000 2.802 28 E CB -1.879 27.785 29.700 -0.059 0.000 1.466 28 E HN 0.508 nan 8.360 nan 0.000 0.652 29 P HA 0.281 nan 4.420 nan 0.000 0.290 29 P C -0.761 176.576 177.300 0.061 0.000 1.275 29 P CA -0.118 63.001 63.100 0.032 0.000 0.841 29 P CB 1.230 32.943 31.700 0.021 0.000 1.042 30 E N 1.066 121.316 120.200 0.082 0.000 2.280 30 E HA 0.236 4.586 4.350 0.000 0.000 0.264 30 E C -0.168 176.517 176.600 0.142 0.000 1.064 30 E CA -0.939 55.546 56.400 0.142 0.000 0.900 30 E CB 1.168 30.936 29.700 0.113 0.000 1.123 30 E HN 0.370 nan 8.360 nan 0.000 0.418 31 K N 0.840 121.390 120.400 0.251 0.000 2.378 31 K HA 0.031 4.351 4.320 0.000 0.000 0.288 31 K C -0.142 176.518 176.600 0.100 0.000 1.057 31 K CA -0.028 56.375 56.287 0.193 0.000 0.971 31 K CB 0.216 32.907 32.500 0.320 0.000 0.975 31 K HN 0.418 nan 8.250 nan 0.000 0.475 32 S N 5.219 120.959 115.700 0.065 0.000 4.120 32 S HA 0.236 4.706 4.470 0.000 0.000 0.196 32 S C 0.293 174.910 174.600 0.028 0.000 1.447 32 S CA -0.564 57.656 58.200 0.033 0.000 0.939 32 S CB -0.279 62.937 63.200 0.027 0.000 1.496 32 S HN 0.814 nan 8.310 nan 0.000 0.460 33 L N 1.619 122.857 121.223 0.025 0.000 1.711 33 L HA 0.403 4.743 4.340 0.000 0.000 0.094 33 L C -0.301 176.571 176.870 0.002 0.000 1.533 33 L CA -0.100 54.753 54.840 0.022 0.000 1.057 33 L CB -0.064 42.020 42.059 0.042 0.000 2.093 33 L HN 0.279 nan 8.230 nan 0.000 0.445 34 V N 4.133 124.059 119.914 0.019 0.000 2.324 34 V HA 0.267 4.387 4.120 0.000 0.000 0.244 34 V C -0.430 175.558 176.094 -0.177 0.000 1.144 34 V CA 0.392 62.673 62.300 -0.031 0.000 1.158 34 V CB -1.833 30.040 31.823 0.084 0.000 1.254 34 V HN 0.592 nan 8.190 nan 0.000 0.492 35 K N 4.510 124.820 120.400 -0.150 0.000 2.929 35 K HA -0.117 4.203 4.320 0.000 0.000 0.841 35 K C -2.776 173.769 176.600 -0.093 0.000 2.475 35 K CA 0.112 56.296 56.287 -0.173 0.000 1.503 35 K CB -1.332 30.917 32.500 -0.419 0.000 2.737 35 K HN 0.464 nan 8.250 nan 0.000 0.174 36 P HA 0.514 nan 4.420 nan 0.000 0.310 36 P C -0.841 176.474 177.300 0.026 0.000 1.309 36 P CA -0.538 62.535 63.100 -0.045 0.000 0.769 36 P CB 0.872 32.557 31.700 -0.026 0.000 1.327 37 L N -1.046 120.234 121.223 0.094 0.000 2.422 37 L HA 0.420 4.760 4.340 0.000 0.000 0.264 37 L C 0.464 177.376 176.870 0.070 0.000 0.984 37 L CA -1.163 53.726 54.840 0.082 0.000 0.819 37 L CB 2.423 44.543 42.059 0.103 0.000 1.330 37 L HN 0.360 nan 8.230 nan 0.000 0.410 38 K N 3.204 123.620 120.400 0.027 0.000 2.466 38 K HA -0.024 4.296 4.320 0.000 0.000 0.278 38 K C -0.318 176.290 176.600 0.013 0.000 1.048 38 K CA 0.278 56.574 56.287 0.016 0.000 1.088 38 K CB 0.471 32.970 32.500 -0.001 0.000 0.884 38 K HN 0.459 nan 8.250 nan 0.000 0.478 39 K N 3.957 124.376 120.400 0.032 0.000 2.264 39 K HA 0.094 4.414 4.320 0.000 0.000 0.277 39 K C -0.914 175.687 176.600 0.002 0.000 1.067 39 K CA -0.422 55.879 56.287 0.023 0.000 0.900 39 K CB 0.864 33.418 32.500 0.091 0.000 1.124 39 K HN 0.489 nan 8.250 nan 0.000 0.469 40 T N 3.249 117.788 114.554 -0.024 0.000 2.891 40 T HA 0.056 4.406 4.350 0.000 0.000 0.258 40 T C 0.449 175.146 174.700 -0.006 0.000 0.942 40 T CA -0.163 61.925 62.100 -0.019 0.000 1.200 40 T CB 0.181 69.029 68.868 -0.033 0.000 0.922 40 T HN 0.681 nan 8.240 nan 0.000 0.585 41 G N 1.351 110.154 108.800 0.005 0.000 2.448 41 G HA2 0.634 4.594 3.960 0.000 0.000 0.285 41 G HA3 0.634 4.594 3.960 0.000 0.000 0.285 41 G C 0.071 174.978 174.900 0.011 0.000 1.176 41 G CA -0.431 44.678 45.100 0.016 0.000 0.852 41 G HN 0.953 nan 8.290 nan 0.000 0.530 42 G N 0.586 109.396 108.800 0.017 0.000 2.158 42 G HA2 0.418 4.378 3.960 0.000 0.000 0.238 42 G HA3 0.418 4.378 3.960 0.000 0.000 0.238 42 G C -0.286 174.621 174.900 0.012 0.000 1.723 42 G CA -0.804 44.304 45.100 0.012 0.000 0.911 42 G HN 1.006 nan 8.290 nan 0.000 0.741 43 R N 1.063 121.571 120.500 0.013 0.000 4.031 43 R HA 0.419 4.759 4.340 0.000 0.000 0.269 43 R C 0.384 176.681 176.300 -0.004 0.000 1.668 43 R CA -1.064 55.042 56.100 0.010 0.000 1.432 43 R CB -0.683 29.626 30.300 0.015 0.000 1.374 43 R HN 0.769 nan 8.270 nan 0.000 0.681 44 N N -1.209 117.487 118.700 -0.006 0.000 3.501 44 N HA 0.041 4.781 4.740 0.000 0.000 0.235 44 N C -1.392 174.110 175.510 -0.014 0.000 1.442 44 N CA -0.816 52.226 53.050 -0.012 0.000 0.872 44 N CB -0.019 38.459 38.487 -0.016 0.000 1.414 44 N HN 0.128 nan 8.380 nan 0.000 0.485 45 N N -0.664 118.025 118.700 -0.017 0.000 2.322 45 N HA 0.085 4.825 4.740 0.000 0.000 0.270 45 N C -0.609 174.891 175.510 -0.016 0.000 1.286 45 N CA 0.003 53.042 53.050 -0.019 0.000 0.948 45 N CB -0.329 38.144 38.487 -0.023 0.000 1.164 45 N HN 0.563 nan 8.380 nan 0.000 0.551 46 Q N -0.317 119.473 119.800 -0.017 0.000 2.348 46 Q HA 0.384 4.724 4.340 0.000 0.000 0.280 46 Q C 0.931 176.923 176.000 -0.013 0.000 1.239 46 Q CA 0.936 56.730 55.803 -0.014 0.000 0.967 46 Q CB -0.818 27.910 28.738 -0.015 0.000 1.307 46 Q HN 0.933 nan 8.270 nan 0.000 0.441 47 G N 1.089 109.883 108.800 -0.011 0.000 2.659 47 G HA2 -0.204 3.756 3.960 0.000 0.000 0.214 47 G HA3 -0.204 3.756 3.960 0.000 0.000 0.214 47 G C -0.659 174.235 174.900 -0.010 0.000 1.191 47 G CA -0.851 44.243 45.100 -0.009 0.000 1.141 47 G HN 0.498 nan 8.290 nan 0.000 0.581 48 R N 0.970 121.464 120.500 -0.009 0.000 2.973 48 R HA 0.259 4.599 4.340 0.000 0.000 0.277 48 R C 1.060 177.352 176.300 -0.014 0.000 1.000 48 R CA 0.748 56.843 56.100 -0.009 0.000 1.175 48 R CB -0.759 29.538 30.300 -0.006 0.000 1.113 48 R HN 1.150 nan 8.270 nan 0.000 0.495 49 I N -2.135 118.425 120.570 -0.017 0.000 2.392 49 I HA 0.315 4.485 4.170 0.000 0.000 0.295 49 I C 0.658 176.762 176.117 -0.023 0.000 0.985 49 I CA -0.511 60.773 61.300 -0.027 0.000 1.221 49 I CB 1.993 39.965 38.000 -0.046 0.000 1.366 49 I HN 0.651 nan 8.210 nan 0.000 0.467 50 T N 1.367 115.906 114.554 -0.025 0.000 3.043 50 T HA 0.326 4.676 4.350 0.000 0.000 0.272 50 T C 0.241 174.933 174.700 -0.014 0.000 0.990 50 T CA -0.138 61.948 62.100 -0.023 0.000 0.897 50 T CB 0.047 68.891 68.868 -0.039 0.000 1.111 50 T HN 0.441 nan 8.240 nan 0.000 0.529 51 V N 2.623 122.526 119.914 -0.019 0.000 2.538 51 V HA 0.415 4.535 4.120 0.000 0.000 0.265 51 V C -0.026 176.029 176.094 -0.066 0.000 0.977 51 V CA -1.325 60.974 62.300 -0.001 0.000 0.852 51 V CB 0.743 32.578 31.823 0.020 0.000 1.058 51 V HN 0.327 nan 8.190 nan 0.000 0.462 52 R N 2.528 122.929 120.500 -0.165 0.000 2.829 52 R HA 0.091 4.431 4.340 0.000 0.000 0.267 52 R C 0.287 176.334 176.300 -0.422 0.000 0.985 52 R CA 0.236 55.997 56.100 -0.565 0.000 1.128 52 R CB -0.126 29.565 30.300 -1.015 0.000 1.010 52 R HN 0.561 nan 8.270 nan 0.000 0.449 53 F N -1.726 118.194 119.950 -0.050 0.000 3.048 53 F HA -0.285 4.242 4.527 0.000 0.000 0.269 53 F C 0.026 175.833 175.800 0.011 0.000 0.960 53 F CA 0.680 58.654 58.000 -0.042 0.000 0.909 53 F CB -1.376 37.545 39.000 -0.131 0.000 0.837 53 F HN 0.387 nan 8.300 nan 0.000 0.768 54 R N 0.470 121.024 120.500 0.089 0.000 2.670 54 R HA 0.889 5.229 4.340 0.000 0.000 0.289 54 R C 0.397 176.741 176.300 0.072 0.000 0.965 54 R CA -0.460 55.693 56.100 0.088 0.000 0.899 54 R CB 1.964 32.299 30.300 0.059 0.000 1.173 54 R HN 0.475 nan 8.270 nan 0.000 0.456 55 G N -0.222 108.629 108.800 0.085 0.000 2.329 55 G HA2 0.381 4.341 3.960 0.000 0.000 0.308 55 G HA3 0.381 4.341 3.960 0.000 0.000 0.308 55 G C -0.175 174.779 174.900 0.090 0.000 1.587 55 G CA 0.242 45.386 45.100 0.075 0.000 0.978 55 G HN 0.827 nan 8.290 nan 0.000 0.685 56 G N -0.567 108.281 108.800 0.079 0.000 2.806 56 G HA2 0.465 4.425 3.960 0.000 0.000 0.236 56 G HA3 0.465 4.425 3.960 0.000 0.000 0.236 56 G C 1.428 176.398 174.900 0.117 0.000 1.387 56 G CA 1.400 46.554 45.100 0.090 0.000 0.884 56 G HN 3.160 nan 8.290 nan 0.000 0.560 57 G N -1.884 106.999 108.800 0.138 0.000 3.055 57 G HA2 0.358 4.318 3.960 0.000 0.000 0.686 57 G HA3 0.358 4.318 3.960 0.000 0.000 0.686 57 G C -0.088 174.913 174.900 0.169 0.000 1.087 57 G CA 0.627 45.839 45.100 0.187 0.000 0.779 57 G HN 2.499 nan 8.290 nan 0.000 0.599 58 H N 0.468 119.575 119.070 0.062 0.000 3.170 58 H HA 0.066 4.622 4.556 0.000 0.000 0.303 58 H C 1.254 176.606 175.328 0.040 0.000 0.966 58 H CA 1.682 57.744 56.048 0.024 0.000 1.310 58 H CB 0.529 30.295 29.762 0.008 0.000 1.177 58 H HN 0.911 nan 8.280 nan 0.000 0.595 59 K N 2.647 122.697 120.400 -0.583 0.000 2.344 59 K HA 0.208 4.528 4.320 0.000 0.000 0.260 59 K C -0.392 176.104 176.600 -0.174 0.000 0.988 59 K CA 0.280 56.358 56.287 -0.349 0.000 0.909 59 K CB 0.569 32.825 32.500 -0.406 0.000 0.968 59 K HN 0.713 nan 8.250 nan 0.000 0.505 60 R N 2.029 122.503 120.500 -0.043 0.000 2.561 60 R HA 0.345 4.685 4.340 0.000 0.000 0.266 60 R C -1.703 174.629 176.300 0.053 0.000 1.091 60 R CA -1.017 55.112 56.100 0.048 0.000 0.927 60 R CB 1.020 31.378 30.300 0.096 0.000 1.240 60 R HN 0.292 nan 8.270 nan 0.000 0.449 61 L N 3.452 124.715 121.223 0.067 0.000 2.305 61 L HA 0.358 4.698 4.340 0.000 0.000 0.284 61 L C -0.705 176.216 176.870 0.085 0.000 1.013 61 L CA -0.775 54.105 54.840 0.067 0.000 0.819 61 L CB 0.823 42.906 42.059 0.039 0.000 1.227 61 L HN 0.531 nan 8.230 nan 0.000 0.417 62 Y N 3.929 124.217 120.300 -0.020 0.000 2.480 62 Y HA 0.319 4.869 4.550 0.000 0.000 0.338 62 Y C 0.076 175.928 175.900 -0.079 0.000 1.220 62 Y CA -0.111 57.968 58.100 -0.034 0.000 1.430 62 Y CB 0.519 38.961 38.460 -0.029 0.000 1.311 62 Y HN 0.525 nan 8.280 nan 0.000 0.575 63 R N 6.435 126.378 120.500 -0.929 0.000 2.272 63 R HA 0.277 4.617 4.340 0.000 0.000 0.323 63 R C -0.730 174.940 176.300 -1.050 0.000 1.002 63 R CA -0.527 55.099 56.100 -0.790 0.000 0.900 63 R CB 0.396 30.348 30.300 -0.580 0.000 1.151 63 R HN 0.800 nan 8.270 nan 0.000 0.507 64 I N 5.998 126.263 120.570 -0.509 0.000 2.593 64 I HA 0.065 4.235 4.170 0.000 0.000 0.304 64 I C -0.012 175.958 176.117 -0.244 0.000 1.176 64 I CA 0.007 61.246 61.300 -0.102 0.000 1.533 64 I CB -0.281 37.780 38.000 0.102 0.000 1.492 64 I HN 0.609 nan 8.210 nan 0.000 0.704 65 I N 4.250 124.634 120.570 -0.310 0.000 2.532 65 I HA 0.322 4.492 4.170 0.000 0.000 0.292 65 I C 0.137 176.047 176.117 -0.344 0.000 1.014 65 I CA -0.553 60.550 61.300 -0.329 0.000 1.340 65 I CB 0.944 38.686 38.000 -0.431 0.000 1.422 65 I HN 0.348 nan 8.210 nan 0.000 0.528 66 D N 5.122 125.364 120.400 -0.263 0.000 2.382 66 D HA 0.067 4.707 4.640 0.000 0.000 0.259 66 D C -0.205 175.919 176.300 -0.293 0.000 1.224 66 D CA 0.569 54.446 54.000 -0.206 0.000 0.894 66 D CB 0.207 40.949 40.800 -0.097 0.000 1.127 66 D HN 0.616 nan 8.370 nan 0.000 0.487 67 F N 2.491 122.384 119.950 -0.094 0.000 2.706 67 F HA 0.113 4.640 4.527 0.000 0.000 0.313 67 F C 0.646 176.342 175.800 -0.173 0.000 1.096 67 F CA -0.396 57.554 58.000 -0.084 0.000 1.219 67 F CB 0.583 39.563 39.000 -0.034 0.000 1.051 67 F HN 0.204 nan 8.300 nan 0.000 0.568 68 K N 0.198 120.472 120.400 -0.211 0.000 2.723 68 K HA 0.340 4.660 4.320 0.000 0.000 0.229 68 K C 0.119 176.280 176.600 -0.732 0.000 1.022 68 K CA -0.583 55.273 56.287 -0.719 0.000 1.045 68 K CB 1.307 32.840 32.500 -1.612 0.000 1.227 68 K HN 0.028 nan 8.250 nan 0.000 0.516 69 R N 1.122 121.399 120.500 -0.373 0.000 2.236 69 R HA -0.055 4.285 4.340 0.000 0.000 0.208 69 R C 1.165 177.253 176.300 -0.353 0.000 1.036 69 R CA 1.270 57.211 56.100 -0.266 0.000 1.001 69 R CB -0.047 30.222 30.300 -0.051 0.000 0.896 69 R HN 0.783 nan 8.270 nan 0.000 0.464 70 W N 1.013 122.052 121.300 -0.435 0.000 2.436 70 W HA -0.151 4.509 4.660 0.000 0.000 0.261 70 W C 0.809 177.162 176.519 -0.277 0.000 1.222 70 W CA 0.315 57.300 57.345 -0.601 0.000 1.191 70 W CB -0.493 28.484 29.460 -0.806 0.000 1.132 70 W HN -0.018 nan 8.180 nan 0.000 0.596 71 D N 1.448 121.501 120.400 -0.578 0.000 2.120 71 D HA -0.179 4.461 4.640 0.000 0.000 0.191 71 D C 0.484 176.709 176.300 -0.125 0.000 0.994 71 D CA 1.878 55.689 54.000 -0.315 0.000 0.838 71 D CB -0.318 40.239 40.800 -0.406 0.000 0.976 71 D HN 0.285 nan 8.370 nan 0.000 0.447 72 K N 1.288 121.584 120.400 -0.174 0.000 2.518 72 K HA 0.257 4.577 4.320 0.000 0.000 0.244 72 K C -0.334 176.257 176.600 -0.015 0.000 1.232 72 K CA -0.397 55.813 56.287 -0.127 0.000 1.189 72 K CB 1.165 33.489 32.500 -0.292 0.000 1.737 72 K HN -0.081 nan 8.250 nan 0.000 0.333 73 V N 1.062 120.991 119.914 0.025 0.000 2.999 73 V HA 0.036 4.156 4.120 0.000 0.000 0.307 73 V C 1.759 177.906 176.094 0.088 0.000 1.084 73 V CA 1.114 63.463 62.300 0.081 0.000 1.155 73 V CB 0.618 32.505 31.823 0.106 0.000 0.975 73 V HN 1.005 nan 8.190 nan 0.000 0.490 74 G N 3.248 112.116 108.800 0.113 0.000 4.300 74 G HA2 -0.278 3.682 3.960 0.000 0.000 0.222 74 G HA3 -0.278 3.682 3.960 0.000 0.000 0.222 74 G C 0.357 175.323 174.900 0.110 0.000 1.344 74 G CA 0.340 45.501 45.100 0.102 0.000 1.014 74 G HN 0.659 nan 8.290 nan 0.000 0.641 75 I N 4.815 125.449 120.570 0.106 0.000 2.978 75 I HA 0.088 4.258 4.170 0.000 0.000 0.293 75 I C -0.775 175.489 176.117 0.244 0.000 1.218 75 I CA -0.677 60.709 61.300 0.143 0.000 1.393 75 I CB -0.626 37.430 38.000 0.093 0.000 1.394 75 I HN 0.268 nan 8.210 nan 0.000 0.541 76 P HA 0.538 nan 4.420 nan 0.000 0.302 76 P C -0.980 176.348 177.300 0.048 0.000 1.307 76 P CA -0.443 62.724 63.100 0.111 0.000 0.754 76 P CB 1.748 33.486 31.700 0.065 0.000 1.298 77 A N -0.953 121.799 122.820 -0.113 0.000 2.582 77 A HA 0.453 4.773 4.320 0.000 0.000 0.297 77 A C -1.035 176.450 177.584 -0.165 0.000 1.059 77 A CA -0.727 51.161 52.037 -0.247 0.000 0.705 77 A CB 1.046 19.568 19.000 -0.797 0.000 1.279 77 A HN 0.492 nan 8.150 nan 0.000 0.404 78 K N 1.811 122.152 120.400 -0.099 0.000 2.201 78 K HA 0.522 4.842 4.320 0.000 0.000 0.278 78 K C -0.647 175.878 176.600 -0.126 0.000 1.027 78 K CA -0.439 55.807 56.287 -0.067 0.000 0.909 78 K CB 1.017 33.518 32.500 0.002 0.000 1.062 78 K HN 0.498 nan 8.250 nan 0.000 0.465 79 V N 5.429 125.265 119.914 -0.130 0.000 2.359 79 V HA -0.018 4.102 4.120 0.000 0.000 0.248 79 V C 1.455 177.438 176.094 -0.186 0.000 1.091 79 V CA 0.266 62.462 62.300 -0.173 0.000 1.103 79 V CB -0.243 31.502 31.823 -0.130 0.000 1.176 79 V HN 0.984 nan 8.190 nan 0.000 0.488 80 A N 4.114 126.747 122.820 -0.311 0.000 1.892 80 A HA 0.236 4.556 4.320 0.000 0.000 0.218 80 A C 1.246 178.705 177.584 -0.208 0.000 1.188 80 A CA 2.024 53.863 52.037 -0.330 0.000 0.631 80 A CB -0.061 18.461 19.000 -0.796 0.000 0.822 80 A HN 1.396 nan 8.150 nan 0.000 0.447 81 A N -2.865 119.818 122.820 -0.228 0.000 2.428 81 A HA 0.625 4.945 4.320 0.000 0.000 0.304 81 A C -1.447 176.036 177.584 -0.169 0.000 1.085 81 A CA -0.373 51.568 52.037 -0.160 0.000 0.605 81 A CB 0.094 19.013 19.000 -0.135 0.000 1.393 81 A HN 0.370 nan 8.150 nan 0.000 0.541 82 I N 0.969 121.470 120.570 -0.115 0.000 2.478 82 I HA 0.371 4.541 4.170 0.000 0.000 0.287 82 I C -0.478 175.607 176.117 -0.054 0.000 1.042 82 I CA -0.103 61.140 61.300 -0.094 0.000 1.067 82 I CB 1.926 39.898 38.000 -0.048 0.000 1.233 82 I HN 0.748 nan 8.210 nan 0.000 0.431 83 E N 4.283 124.445 120.200 -0.064 0.000 2.243 83 E HA 0.314 4.664 4.350 0.000 0.000 0.260 83 E C -1.487 175.163 176.600 0.083 0.000 0.985 83 E CA -0.836 55.573 56.400 0.015 0.000 0.858 83 E CB 2.564 32.269 29.700 0.009 0.000 1.210 83 E HN 0.420 nan 8.360 nan 0.000 0.411 84 Y N 1.483 121.790 120.300 0.011 0.000 2.327 84 Y HA 0.184 4.734 4.550 0.000 0.000 0.336 84 Y C -0.746 175.173 175.900 0.032 0.000 1.035 84 Y CA -0.252 57.867 58.100 0.031 0.000 1.165 84 Y CB 0.912 39.361 38.460 -0.019 0.000 1.181 84 Y HN 0.327 nan 8.280 nan 0.000 0.494 85 D N 8.060 128.153 120.400 -0.511 0.000 2.391 85 D HA 0.284 4.924 4.640 0.000 0.000 0.245 85 D C -2.437 173.491 176.300 -0.621 0.000 1.069 85 D CA -2.307 51.491 54.000 -0.335 0.000 0.831 85 D CB 2.605 43.276 40.800 -0.216 0.000 1.204 85 D HN 0.395 nan 8.370 nan 0.000 0.503 86 P HA 0.203 nan 4.420 nan 0.000 0.258 86 P C -0.118 177.185 177.300 0.005 0.000 1.416 86 P CA -0.051 63.020 63.100 -0.048 0.000 0.927 86 P CB 0.454 32.344 31.700 0.316 0.000 1.444 87 N N 0.966 119.630 118.700 -0.059 0.000 2.177 87 N HA 0.086 4.826 4.740 0.000 0.000 0.218 87 N C 0.239 175.745 175.510 -0.008 0.000 1.182 87 N CA 0.069 53.125 53.050 0.010 0.000 0.882 87 N CB 1.096 39.603 38.487 0.033 0.000 1.052 87 N HN 0.392 nan 8.380 nan 0.000 0.519 88 R N -0.747 119.705 120.500 -0.080 0.000 2.572 88 R HA 0.238 4.578 4.340 0.000 0.000 0.273 88 R C 0.723 176.922 176.300 -0.167 0.000 1.168 88 R CA -0.356 55.697 56.100 -0.079 0.000 1.021 88 R CB 0.395 30.673 30.300 -0.037 0.000 1.249 88 R HN -0.124 nan 8.270 nan 0.000 0.423 89 S N 2.232 117.802 115.700 -0.217 0.000 2.426 89 S HA -0.339 4.131 4.470 0.000 0.000 0.253 89 S C 1.295 175.705 174.600 -0.317 0.000 1.104 89 S CA 1.372 59.291 58.200 -0.468 0.000 1.158 89 S CB -0.627 62.312 63.200 -0.435 0.000 1.043 89 S HN 0.880 nan 8.310 nan 0.000 0.443 90 A N 2.693 125.409 122.820 -0.173 0.000 2.366 90 A HA 0.556 4.876 4.320 0.000 0.000 0.249 90 A C 0.678 178.197 177.584 -0.108 0.000 1.084 90 A CA -0.566 51.406 52.037 -0.107 0.000 0.794 90 A CB 0.264 19.228 19.000 -0.059 0.000 1.034 90 A HN 0.377 nan 8.150 nan 0.000 0.491 91 R N -0.179 120.278 120.500 -0.072 0.000 2.546 91 R HA 0.592 4.932 4.340 0.000 0.000 0.266 91 R C 0.058 176.319 176.300 -0.065 0.000 1.086 91 R CA -0.502 55.562 56.100 -0.059 0.000 1.160 91 R CB 0.253 30.546 30.300 -0.012 0.000 1.138 91 R HN 0.806 nan 8.270 nan 0.000 0.567 92 I N -2.687 117.848 120.570 -0.058 0.000 2.785 92 I HA 0.769 4.939 4.170 0.000 0.000 0.302 92 I C -0.758 175.295 176.117 -0.105 0.000 1.069 92 I CA -1.318 59.946 61.300 -0.060 0.000 1.045 92 I CB 2.499 40.497 38.000 -0.003 0.000 1.236 92 I HN 0.459 nan 8.210 nan 0.000 0.429 93 A N 5.734 128.473 122.820 -0.135 0.000 2.318 93 A HA 0.656 4.976 4.320 0.000 0.000 0.324 93 A C -0.895 176.489 177.584 -0.333 0.000 1.170 93 A CA -0.656 51.260 52.037 -0.202 0.000 0.810 93 A CB 1.384 20.296 19.000 -0.146 0.000 1.198 93 A HN 0.850 nan 8.150 nan 0.000 0.484 94 L N 4.261 125.199 121.223 -0.475 0.000 2.257 94 L HA 0.611 4.951 4.340 0.000 0.000 0.290 94 L C -1.531 175.065 176.870 -0.457 0.000 1.044 94 L CA -0.854 53.600 54.840 -0.644 0.000 0.810 94 L CB 0.757 42.359 42.059 -0.761 0.000 1.193 94 L HN 0.690 nan 8.230 nan 0.000 0.425 95 L N 3.006 124.015 121.223 -0.356 0.000 2.333 95 L HA 0.571 4.911 4.340 0.000 0.000 0.269 95 L C -0.587 176.128 176.870 -0.258 0.000 1.010 95 L CA -0.710 53.913 54.840 -0.362 0.000 0.818 95 L CB 1.224 43.069 42.059 -0.356 0.000 1.306 95 L HN 0.344 nan 8.230 nan 0.000 0.430 96 H N 1.277 120.265 119.070 -0.136 0.000 2.581 96 H HA 0.439 4.995 4.556 0.000 0.000 0.308 96 H C -1.004 174.297 175.328 -0.045 0.000 1.040 96 H CA -0.553 55.472 56.048 -0.039 0.000 1.231 96 H CB 0.555 30.301 29.762 -0.026 0.000 1.396 96 H HN 0.529 nan 8.280 nan 0.000 0.467 97 Y N 0.827 121.191 120.300 0.107 0.000 2.298 97 Y HA -0.009 4.541 4.550 0.000 0.000 0.329 97 Y C 1.909 177.834 175.900 0.043 0.000 1.293 97 Y CA -0.527 57.605 58.100 0.055 0.000 1.388 97 Y CB 0.809 39.287 38.460 0.030 0.000 1.309 97 Y HN 0.285 nan 8.280 nan 0.000 0.544 98 V N -0.473 119.561 119.914 0.201 0.000 2.427 98 V HA -0.243 3.877 4.120 0.000 0.000 0.248 98 V C 1.707 177.855 176.094 0.089 0.000 1.051 98 V CA 1.902 64.267 62.300 0.108 0.000 1.048 98 V CB -0.438 31.435 31.823 0.084 0.000 0.666 98 V HN 0.806 nan 8.190 nan 0.000 0.456 99 D N 0.698 121.161 120.400 0.105 0.000 2.280 99 D HA -0.100 4.540 4.640 0.000 0.000 0.206 99 D C 1.915 178.235 176.300 0.033 0.000 0.988 99 D CA 1.680 55.706 54.000 0.043 0.000 0.886 99 D CB -0.256 40.537 40.800 -0.012 0.000 0.914 99 D HN 0.637 nan 8.370 nan 0.000 0.473 100 G N 0.224 109.063 108.800 0.066 0.000 2.213 100 G HA2 -0.289 3.671 3.960 0.000 0.000 0.236 100 G HA3 -0.289 3.671 3.960 0.000 0.000 0.236 100 G C 0.240 175.174 174.900 0.057 0.000 0.991 100 G CA 0.303 45.427 45.100 0.040 0.000 0.629 100 G HN 0.509 nan 8.290 nan 0.000 0.517 101 E N 1.175 121.414 120.200 0.065 0.000 2.283 101 E HA 0.526 4.876 4.350 0.000 0.000 0.278 101 E C 0.013 176.736 176.600 0.206 0.000 1.027 101 E CA -0.534 55.902 56.400 0.060 0.000 0.843 101 E CB 0.438 30.102 29.700 -0.060 0.000 1.062 101 E HN 0.366 nan 8.360 nan 0.000 0.401 102 K N 3.962 124.484 120.400 0.204 0.000 2.156 102 K HA 0.536 4.856 4.320 0.000 0.000 0.254 102 K C -0.228 176.519 176.600 0.245 0.000 0.950 102 K CA -0.799 55.658 56.287 0.283 0.000 0.849 102 K CB 1.653 34.316 32.500 0.273 0.000 1.100 102 K HN 0.417 nan 8.250 nan 0.000 0.434 103 R N 1.308 121.976 120.500 0.280 0.000 2.764 103 R HA 0.363 4.703 4.340 0.000 0.000 0.270 103 R C -1.275 175.187 176.300 0.269 0.000 1.014 103 R CA -1.006 55.246 56.100 0.255 0.000 0.904 103 R CB 0.885 31.336 30.300 0.252 0.000 1.236 103 R HN 0.441 nan 8.270 nan 0.000 0.466 104 Y N 0.548 120.811 120.300 -0.061 0.000 2.420 104 Y HA 0.498 5.048 4.550 0.000 0.000 0.334 104 Y C 0.239 176.055 175.900 -0.141 0.000 1.094 104 Y CA -1.015 57.018 58.100 -0.112 0.000 1.126 104 Y CB 1.444 39.816 38.460 -0.147 0.000 1.217 104 Y HN 0.279 nan 8.280 nan 0.000 0.462 105 I N 4.820 125.385 120.570 -0.007 0.000 2.498 105 I HA 0.218 4.388 4.170 0.000 0.000 0.290 105 I C -0.732 175.346 176.117 -0.064 0.000 1.032 105 I CA -0.995 60.270 61.300 -0.058 0.000 1.073 105 I CB 1.591 39.568 38.000 -0.038 0.000 1.251 105 I HN 0.524 nan 8.210 nan 0.000 0.426 106 I N 7.831 128.343 120.570 -0.096 0.000 2.907 106 I HA -0.023 4.147 4.170 0.000 0.000 0.285 106 I C 0.324 176.443 176.117 0.003 0.000 1.189 106 I CA 0.285 61.557 61.300 -0.047 0.000 1.376 106 I CB 0.191 38.192 38.000 0.001 0.000 1.420 106 I HN 0.621 nan 8.210 nan 0.000 0.544 107 A N 10.825 133.617 122.820 -0.047 0.000 2.454 107 A HA 0.490 4.810 4.320 0.000 0.000 0.260 107 A C -2.203 175.304 177.584 -0.129 0.000 1.106 107 A CA -0.989 51.007 52.037 -0.069 0.000 0.780 107 A CB -0.421 18.534 19.000 -0.074 0.000 1.044 107 A HN 0.663 nan 8.150 nan 0.000 0.498 108 P HA 0.197 nan 4.420 nan 0.000 0.278 108 P C -0.804 176.414 177.300 -0.137 0.000 1.258 108 P CA -0.467 62.462 63.100 -0.284 0.000 0.811 108 P CB 0.803 32.328 31.700 -0.293 0.000 1.063 109 D N -0.750 119.578 120.400 -0.121 0.000 2.350 109 D HA 0.340 4.980 4.640 0.000 0.000 0.249 109 D C 1.430 177.708 176.300 -0.037 0.000 1.119 109 D CA 1.239 55.202 54.000 -0.061 0.000 0.886 109 D CB 0.098 40.871 40.800 -0.046 0.000 1.195 109 D HN 0.693 nan 8.370 nan 0.000 0.437 110 G N 3.019 111.805 108.800 -0.025 0.000 2.213 110 G HA2 -0.213 3.747 3.960 0.000 0.000 0.236 110 G HA3 -0.213 3.747 3.960 0.000 0.000 0.236 110 G C 0.301 175.192 174.900 -0.015 0.000 0.991 110 G CA -0.023 45.069 45.100 -0.014 0.000 0.629 110 G HN 0.521 nan 8.290 nan 0.000 0.517 111 L N 1.600 122.808 121.223 -0.025 0.000 2.462 111 L HA 0.370 4.710 4.340 0.000 0.000 0.272 111 L C -0.055 176.796 176.870 -0.031 0.000 1.166 111 L CA 0.861 55.684 54.840 -0.028 0.000 0.880 111 L CB 0.742 42.777 42.059 -0.040 0.000 1.142 111 L HN 0.299 nan 8.230 nan 0.000 0.473 112 Q N 3.363 123.145 119.800 -0.029 0.000 2.306 112 Q HA 0.379 4.719 4.340 0.000 0.000 0.265 112 Q C -0.366 175.610 176.000 -0.041 0.000 1.022 112 Q CA -0.818 54.967 55.803 -0.029 0.000 0.853 112 Q CB 2.431 31.157 28.738 -0.019 0.000 1.327 112 Q HN 0.412 nan 8.270 nan 0.000 0.449 113 V N 0.976 120.864 119.914 -0.042 0.000 3.032 113 V HA 0.122 4.242 4.120 0.000 0.000 0.307 113 V C 1.634 177.702 176.094 -0.042 0.000 1.097 113 V CA 1.717 63.986 62.300 -0.053 0.000 1.191 113 V CB 0.277 32.074 31.823 -0.044 0.000 0.964 113 V HN 1.109 nan 8.190 nan 0.000 0.494 114 G N 1.592 110.364 108.800 -0.047 0.000 2.382 114 G HA2 -0.362 3.598 3.960 0.000 0.000 0.259 114 G HA3 -0.362 3.598 3.960 0.000 0.000 0.259 114 G C 0.596 175.479 174.900 -0.029 0.000 1.009 114 G CA 0.871 45.953 45.100 -0.030 0.000 0.625 114 G HN 0.954 nan 8.290 nan 0.000 0.541 115 Q N 0.628 120.407 119.800 -0.034 0.000 2.584 115 Q HA 0.403 4.743 4.340 0.000 0.000 0.235 115 Q C 0.259 176.237 176.000 -0.038 0.000 1.079 115 Q CA 0.522 56.308 55.803 -0.028 0.000 0.977 115 Q CB 0.321 29.043 28.738 -0.027 0.000 1.293 115 Q HN 0.608 nan 8.270 nan 0.000 0.553 116 Q N 0.729 120.512 119.800 -0.028 0.000 2.359 116 Q HA 0.708 5.048 4.340 0.000 0.000 0.275 116 Q C -1.735 174.247 176.000 -0.031 0.000 1.082 116 Q CA -0.784 54.998 55.803 -0.036 0.000 0.849 116 Q CB 2.251 30.978 28.738 -0.018 0.000 1.377 116 Q HN 0.525 nan 8.270 nan 0.000 0.452 117 V N 1.593 121.480 119.914 -0.044 0.000 3.253 117 V HA 0.877 4.997 4.120 0.000 0.000 0.300 117 V C -1.977 174.109 176.094 -0.014 0.000 1.398 117 V CA -0.338 61.948 62.300 -0.024 0.000 1.067 117 V CB 2.159 33.961 31.823 -0.035 0.000 1.102 117 V HN 0.708 nan 8.190 nan 0.000 0.455 118 V N 1.048 120.981 119.914 0.031 0.000 3.301 118 V HA 0.961 5.081 4.120 0.000 0.000 0.291 118 V C -0.854 175.310 176.094 0.117 0.000 1.549 118 V CA 0.110 62.456 62.300 0.077 0.000 1.061 118 V CB 2.078 33.954 31.823 0.087 0.000 1.154 118 V HN 2.086 nan 8.190 nan 0.000 0.466 119 A N 0.722 123.634 122.820 0.154 0.000 2.430 119 A HA 1.080 5.400 4.320 0.000 0.000 0.300 119 A C 0.035 177.761 177.584 0.237 0.000 1.124 119 A CA -0.047 52.112 52.037 0.204 0.000 0.766 119 A CB 1.655 20.759 19.000 0.174 0.000 1.328 119 A HN 2.721 nan 8.150 nan 0.000 0.424 120 G N -0.367 108.662 108.800 0.382 0.000 2.406 120 G HA2 0.231 4.191 3.960 0.000 0.000 0.680 120 G HA3 0.231 4.191 3.960 0.000 0.000 0.680 120 G C -2.623 172.423 174.900 0.243 0.000 1.338 120 G CA -0.101 45.208 45.100 0.348 0.000 0.941 120 G HN 0.467 nan 8.290 nan 0.000 0.633 121 P HA -0.045 nan 4.420 nan 0.000 0.215 121 P C 1.609 179.074 177.300 0.274 0.000 1.157 121 P CA 2.070 65.339 63.100 0.281 0.000 0.868 121 P CB -0.137 31.825 31.700 0.436 0.000 0.788 122 D N 0.892 121.413 120.400 0.202 0.000 2.205 122 D HA -0.204 4.436 4.640 0.000 0.000 0.190 122 D C 0.718 177.094 176.300 0.126 0.000 1.002 122 D CA 1.104 55.190 54.000 0.142 0.000 0.848 122 D CB -1.636 39.235 40.800 0.118 0.000 0.975 122 D HN 0.219 nan 8.370 nan 0.000 0.449 123 A N 1.158 124.054 122.820 0.126 0.000 2.485 123 A HA -0.014 4.306 4.320 0.000 0.000 0.261 123 A C -1.792 175.847 177.584 0.091 0.000 1.079 123 A CA 0.312 52.413 52.037 0.107 0.000 1.106 123 A CB -0.678 18.395 19.000 0.123 0.000 0.833 123 A HN 0.436 nan 8.150 nan 0.000 0.399 124 P HA 0.311 nan 4.420 nan 0.000 0.281 124 P C -0.389 176.947 177.300 0.060 0.000 1.249 124 P CA -0.535 62.600 63.100 0.059 0.000 0.810 124 P CB 0.674 32.403 31.700 0.048 0.000 1.008 125 I N 2.294 122.897 120.570 0.054 0.000 2.460 125 I HA 0.210 4.380 4.170 0.000 0.000 0.297 125 I C 0.738 176.884 176.117 0.048 0.000 1.139 125 I CA 0.776 62.108 61.300 0.053 0.000 1.340 125 I CB -1.524 36.504 38.000 0.048 0.000 1.444 125 I HN 0.507 nan 8.210 nan 0.000 0.557 126 Q N 3.708 123.540 119.800 0.052 0.000 2.438 126 Q HA 0.271 4.611 4.340 0.000 0.000 0.272 126 Q C -1.098 174.934 176.000 0.054 0.000 0.994 126 Q CA -0.645 55.185 55.803 0.047 0.000 0.887 126 Q CB 2.982 31.743 28.738 0.038 0.000 1.432 126 Q HN 0.275 nan 8.270 nan 0.000 0.392 127 V N 3.404 123.349 119.914 0.051 0.000 2.810 127 V HA -0.066 4.054 4.120 0.000 0.000 0.290 127 V C 1.349 177.480 176.094 0.062 0.000 1.029 127 V CA 2.520 64.856 62.300 0.060 0.000 1.219 127 V CB -0.558 31.286 31.823 0.036 0.000 0.829 127 V HN 1.101 nan 8.190 nan 0.000 0.457 128 G N 3.965 112.826 108.800 0.100 0.000 2.307 128 G HA2 -0.203 3.757 3.960 0.000 0.000 0.210 128 G HA3 -0.203 3.757 3.960 0.000 0.000 0.210 128 G C 0.180 175.129 174.900 0.082 0.000 1.005 128 G CA -0.090 45.065 45.100 0.092 0.000 0.634 128 G HN 0.601 nan 8.290 nan 0.000 0.496 129 N N 1.779 120.524 118.700 0.076 0.000 2.520 129 N HA 0.549 5.289 4.740 0.000 0.000 0.273 129 N C 0.188 175.759 175.510 0.101 0.000 1.155 129 N CA 0.813 53.913 53.050 0.084 0.000 0.967 129 N CB 1.528 40.061 38.487 0.078 0.000 1.092 129 N HN 0.785 nan 8.380 nan 0.000 0.457 130 A N 2.470 125.374 122.820 0.140 0.000 2.292 130 A HA 0.677 4.997 4.320 0.000 0.000 0.319 130 A C -0.563 177.174 177.584 0.256 0.000 1.206 130 A CA -0.436 51.720 52.037 0.199 0.000 0.835 130 A CB 0.304 19.456 19.000 0.253 0.000 1.164 130 A HN 0.517 nan 8.150 nan 0.000 0.505 131 L N 2.299 123.562 121.223 0.067 0.000 2.359 131 L HA 0.586 4.926 4.340 0.000 0.000 0.256 131 L C -2.628 173.756 176.870 -0.810 0.000 1.026 131 L CA -1.855 52.825 54.840 -0.267 0.000 0.828 131 L CB 1.880 43.877 42.059 -0.105 0.000 1.406 131 L HN 0.333 nan 8.230 nan 0.000 0.413 132 P HA 0.210 nan 4.420 nan 0.000 0.271 132 P C 0.977 177.939 177.300 -0.562 0.000 1.216 132 P CA -0.161 62.240 63.100 -1.166 0.000 0.771 132 P CB 0.625 31.500 31.700 -1.375 0.000 0.864 133 L N 3.533 124.585 121.223 -0.285 0.000 2.011 133 L HA -0.316 4.024 4.340 0.000 0.000 0.225 133 L C 2.437 179.299 176.870 -0.013 0.000 1.084 133 L CA 2.049 56.833 54.840 -0.094 0.000 0.791 133 L CB -0.591 41.463 42.059 -0.009 0.000 0.898 133 L HN 0.512 nan 8.230 nan 0.000 0.440 134 R N -0.444 120.079 120.500 0.038 0.000 2.371 134 R HA -0.178 4.162 4.340 0.000 0.000 0.226 134 R C 1.304 177.901 176.300 0.495 0.000 1.132 134 R CA 1.406 57.643 56.100 0.228 0.000 1.027 134 R CB -0.761 29.701 30.300 0.271 0.000 0.848 134 R HN 0.410 nan 8.270 nan 0.000 0.479 135 F N 0.328 120.243 119.950 -0.058 0.000 2.647 135 F HA 0.333 4.860 4.527 0.000 0.000 0.300 135 F C 0.122 175.902 175.800 -0.033 0.000 1.106 135 F CA -1.236 56.737 58.000 -0.046 0.000 1.313 135 F CB 0.538 39.502 39.000 -0.060 0.000 1.007 135 F HN -0.089 nan 8.300 nan 0.000 0.536 136 I N 1.310 121.971 120.570 0.152 0.000 2.392 136 I HA 0.279 4.449 4.170 0.000 0.000 0.295 136 I C -2.281 173.876 176.117 0.066 0.000 0.985 136 I CA -2.685 58.666 61.300 0.084 0.000 1.221 136 I CB 0.611 38.641 38.000 0.050 0.000 1.366 136 I HN -0.213 nan 8.210 nan 0.000 0.467 137 P HA -0.002 nan 4.420 nan 0.000 0.259 137 P C -0.328 176.994 177.300 0.035 0.000 1.211 137 P CA -0.088 63.035 63.100 0.038 0.000 0.810 137 P CB 0.173 31.893 31.700 0.034 0.000 0.815 138 V N 4.565 124.498 119.914 0.033 0.000 2.621 138 V HA 0.103 4.223 4.120 0.000 0.000 0.300 138 V C 1.347 177.457 176.094 0.027 0.000 1.031 138 V CA 2.049 64.368 62.300 0.030 0.000 1.210 138 V CB -1.079 30.759 31.823 0.026 0.000 0.864 138 V HN 0.980 nan 8.190 nan 0.000 0.477 139 G N 3.461 112.279 108.800 0.029 0.000 2.168 139 G HA2 -0.177 3.783 3.960 0.000 0.000 0.197 139 G HA3 -0.177 3.783 3.960 0.000 0.000 0.197 139 G C 0.152 175.071 174.900 0.030 0.000 0.997 139 G CA 0.166 45.282 45.100 0.027 0.000 0.658 139 G HN 1.796 nan 8.290 nan 0.000 0.513 140 T N -0.243 114.331 114.554 0.035 0.000 2.743 140 T HA 0.655 5.005 4.350 0.000 0.000 0.292 140 T C 0.558 175.285 174.700 0.046 0.000 0.972 140 T CA -0.135 61.988 62.100 0.039 0.000 0.967 140 T CB 1.852 70.745 68.868 0.041 0.000 0.926 140 T HN 1.650 nan 8.240 nan 0.000 0.459 141 V N 2.436 122.379 119.914 0.049 0.000 2.673 141 V HA 0.629 4.749 4.120 0.000 0.000 0.303 141 V C 0.419 176.561 176.094 0.080 0.000 1.046 141 V CA -0.555 61.781 62.300 0.059 0.000 1.126 141 V CB 0.520 32.377 31.823 0.056 0.000 0.934 141 V HN 0.905 nan 8.190 nan 0.000 0.487 142 V N 5.238 125.205 119.914 0.088 0.000 3.130 142 V HA 0.757 4.877 4.120 0.000 0.000 0.310 142 V C -0.492 175.688 176.094 0.144 0.000 1.158 142 V CA -0.237 62.127 62.300 0.106 0.000 1.029 142 V CB 2.176 34.026 31.823 0.045 0.000 1.057 142 V HN 1.432 nan 8.190 nan 0.000 0.436 143 H N 2.651 121.756 119.070 0.059 0.000 3.196 143 H HA 0.771 5.327 4.556 0.000 0.000 0.303 143 H C 0.173 175.553 175.328 0.086 0.000 1.605 143 H CA -0.335 55.752 56.048 0.064 0.000 1.351 143 H CB 1.227 31.025 29.762 0.061 0.000 1.860 143 H HN 2.005 nan 8.280 nan 0.000 0.697 144 A N 0.241 123.070 122.820 0.015 0.000 1.637 144 A HA -0.018 4.302 4.320 0.000 0.000 0.218 144 A C -0.615 176.956 177.584 -0.022 0.000 1.243 144 A CA 0.885 52.932 52.037 0.016 0.000 0.702 144 A CB -2.116 16.863 19.000 -0.035 0.000 1.179 144 A HN 0.554 nan 8.150 nan 0.000 0.227 145 V N 4.045 123.974 119.914 0.025 0.000 2.588 145 V HA 0.360 4.480 4.120 0.000 0.000 0.304 145 V C 0.561 176.678 176.094 0.039 0.000 1.042 145 V CA -0.778 61.542 62.300 0.032 0.000 0.877 145 V CB 1.850 33.689 31.823 0.026 0.000 0.996 145 V HN 0.864 nan 8.190 nan 0.000 0.425 146 E N 1.565 121.812 120.200 0.079 0.000 2.404 146 E HA 0.131 4.481 4.350 0.000 0.000 0.261 146 E C 0.269 176.891 176.600 0.037 0.000 1.074 146 E CA -0.191 56.258 56.400 0.081 0.000 0.917 146 E CB 1.390 31.181 29.700 0.152 0.000 0.965 146 E HN 0.542 nan 8.360 nan 0.000 0.433 147 L N 2.031 123.259 121.223 0.009 0.000 2.262 147 L HA 0.102 4.442 4.340 0.000 0.000 0.197 147 L C -0.038 176.817 176.870 -0.025 0.000 1.073 147 L CA 1.294 56.120 54.840 -0.022 0.000 0.800 147 L CB 0.470 42.499 42.059 -0.049 0.000 0.987 147 L HN 0.458 nan 8.230 nan 0.000 0.470 148 E N 1.610 121.793 120.200 -0.028 0.000 2.224 148 E HA 0.315 4.665 4.350 0.000 0.000 0.265 148 E C -2.452 174.114 176.600 -0.056 0.000 0.878 148 E CA -2.499 53.875 56.400 -0.044 0.000 0.759 148 E CB 1.123 30.778 29.700 -0.074 0.000 1.164 148 E HN 0.028 nan 8.360 nan 0.000 0.414 149 P HA -0.157 nan 4.420 nan 0.000 0.263 149 P C -0.271 176.863 177.300 -0.277 0.000 1.168 149 P CA 0.264 63.253 63.100 -0.185 0.000 0.759 149 P CB 0.541 32.076 31.700 -0.275 0.000 0.782 150 K N 0.782 120.877 120.400 -0.509 0.000 3.349 150 K HA -0.184 4.136 4.320 0.000 0.000 0.310 150 K C 0.580 177.138 176.600 -0.069 0.000 1.267 150 K CA 1.420 57.215 56.287 -0.821 0.000 0.920 150 K CB -1.964 30.119 32.500 -0.696 0.000 1.240 150 K HN 0.575 nan 8.250 nan 0.000 0.453 151 K N 0.196 120.630 120.400 0.057 0.000 2.498 151 K HA 0.291 4.611 4.320 0.000 0.000 0.207 151 K C 0.458 177.161 176.600 0.171 0.000 1.033 151 K CA 0.306 56.661 56.287 0.113 0.000 1.138 151 K CB 0.618 33.128 32.500 0.017 0.000 0.860 151 K HN 0.445 nan 8.250 nan 0.000 0.490 152 G N 1.057 110.071 108.800 0.355 0.000 2.814 152 G HA2 -0.214 3.746 3.960 0.000 0.000 0.677 152 G HA3 -0.214 3.746 3.960 0.000 0.000 0.677 152 G C -0.383 174.578 174.900 0.102 0.000 1.429 152 G CA -0.563 44.668 45.100 0.217 0.000 0.868 152 G HN 0.321 nan 8.290 nan 0.000 0.553 153 A N 0.125 122.956 122.820 0.018 0.000 2.371 153 A HA 0.766 5.086 4.320 0.000 0.000 0.257 153 A C 1.070 178.485 177.584 -0.281 0.000 1.089 153 A CA 1.201 53.200 52.037 -0.064 0.000 0.794 153 A CB 0.763 19.823 19.000 0.099 0.000 1.029 153 A HN 1.074 nan 8.150 nan 0.000 0.488 154 K N 0.155 120.459 120.400 -0.160 0.000 2.929 154 K HA 0.159 4.479 4.320 0.000 0.000 0.188 154 K C -0.850 175.702 176.600 -0.079 0.000 1.654 154 K CA -0.217 55.972 56.287 -0.164 0.000 1.349 154 K CB -0.021 32.410 32.500 -0.115 0.000 1.879 154 K HN 0.483 nan 8.250 nan 0.000 0.626 155 L N 1.724 122.929 121.223 -0.029 0.000 2.350 155 L HA 0.489 4.829 4.340 0.000 0.000 0.275 155 L C -0.177 176.718 176.870 0.041 0.000 1.099 155 L CA -0.080 54.762 54.840 0.004 0.000 0.808 155 L CB 0.898 42.962 42.059 0.008 0.000 1.149 155 L HN 0.343 nan 8.230 nan 0.000 0.442 156 A N 3.861 126.715 122.820 0.056 0.000 1.524 156 A HA -0.109 4.211 4.320 0.000 0.000 0.196 156 A C 0.656 178.328 177.584 0.147 0.000 1.263 156 A CA 1.128 53.222 52.037 0.096 0.000 0.624 156 A CB -0.983 18.085 19.000 0.114 0.000 1.151 156 A HN 0.977 nan 8.150 nan 0.000 0.179 157 R N 0.685 121.262 120.500 0.128 0.000 2.487 157 R HA 0.439 4.779 4.340 0.000 0.000 0.237 157 R C 0.229 176.584 176.300 0.093 0.000 0.629 157 R CA 0.216 56.413 56.100 0.163 0.000 0.861 157 R CB -0.520 29.918 30.300 0.230 0.000 1.381 157 R HN 1.783 nan 8.270 nan 0.000 0.558 158 A N 1.587 124.441 122.820 0.058 0.000 2.965 158 A HA 0.728 5.048 4.320 0.000 0.000 0.304 158 A C 0.612 178.197 177.584 0.001 0.000 1.214 158 A CA 0.049 52.100 52.037 0.023 0.000 0.977 158 A CB 0.143 19.165 19.000 0.036 0.000 1.127 158 A HN 0.956 nan 8.150 nan 0.000 0.572 159 A N -1.048 121.764 122.820 -0.014 0.000 1.822 159 A HA 0.388 4.708 4.320 0.000 0.000 0.430 159 A C 1.727 179.321 177.584 0.017 0.000 0.670 159 A CA 1.044 53.072 52.037 -0.016 0.000 0.445 159 A CB -1.362 17.616 19.000 -0.036 0.000 2.517 159 A HN 2.635 nan 8.150 nan 0.000 0.345 160 G N 1.595 110.399 108.800 0.007 0.000 2.245 160 G HA2 -0.067 3.893 3.960 0.000 0.000 0.264 160 G HA3 -0.067 3.893 3.960 0.000 0.000 0.264 160 G C 1.076 175.992 174.900 0.026 0.000 0.985 160 G CA 1.357 46.468 45.100 0.018 0.000 0.625 160 G HN 2.792 nan 8.290 nan 0.000 0.536 161 T N 0.359 114.933 114.554 0.032 0.000 2.940 161 T HA 0.509 4.859 4.350 0.000 0.000 0.309 161 T C 0.246 174.984 174.700 0.064 0.000 1.056 161 T CA 0.631 62.761 62.100 0.050 0.000 1.137 161 T CB 1.585 70.489 68.868 0.061 0.000 0.976 161 T HN 1.716 nan 8.240 nan 0.000 0.547 162 S N -0.301 115.440 115.700 0.069 0.000 2.563 162 S HA 0.664 5.134 4.470 0.000 0.000 0.279 162 S C -0.689 173.952 174.600 0.069 0.000 1.155 162 S CA -1.136 57.112 58.200 0.082 0.000 0.928 162 S CB 1.082 64.320 63.200 0.064 0.000 1.107 162 S HN 1.203 nan 8.310 nan 0.000 0.462 163 A N 1.891 124.757 122.820 0.077 0.000 2.294 163 A HA 0.881 5.201 4.320 0.000 0.000 0.330 163 A C -0.323 177.292 177.584 0.052 0.000 1.133 163 A CA -0.739 51.332 52.037 0.056 0.000 0.836 163 A CB 1.486 20.517 19.000 0.052 0.000 1.190 163 A HN 0.874 nan 8.150 nan 0.000 0.492 164 Q N 1.081 120.905 119.800 0.041 0.000 2.289 164 Q HA 0.430 4.770 4.340 0.000 0.000 0.270 164 Q C -1.302 174.718 176.000 0.034 0.000 1.038 164 Q CA -0.768 55.058 55.803 0.038 0.000 0.812 164 Q CB 1.326 30.085 28.738 0.035 0.000 1.300 164 Q HN 0.704 nan 8.270 nan 0.000 0.427 165 I N 2.961 123.552 120.570 0.035 0.000 2.556 165 I HA -0.004 4.166 4.170 0.000 0.000 0.284 165 I C 0.580 176.715 176.117 0.030 0.000 1.114 165 I CA 0.469 61.790 61.300 0.034 0.000 1.418 165 I CB 0.959 38.981 38.000 0.037 0.000 1.394 165 I HN 0.838 nan 8.210 nan 0.000 0.552 166 Q N 3.429 123.246 119.800 0.029 0.000 2.391 166 Q HA 0.369 4.709 4.340 0.000 0.000 0.243 166 Q C 0.444 176.458 176.000 0.024 0.000 0.874 166 Q CA 0.585 56.402 55.803 0.024 0.000 0.950 166 Q CB 1.254 30.005 28.738 0.021 0.000 1.103 166 Q HN 1.007 nan 8.270 nan 0.000 0.544 167 G N -0.313 108.504 108.800 0.028 0.000 2.321 167 G HA2 0.426 4.386 3.960 0.000 0.000 0.296 167 G HA3 0.426 4.386 3.960 0.000 0.000 0.296 167 G C -1.734 173.187 174.900 0.036 0.000 1.287 167 G CA -0.616 44.500 45.100 0.027 0.000 0.846 167 G HN 0.123 nan 8.290 nan 0.000 0.508 168 R N -0.599 119.921 120.500 0.033 0.000 2.707 168 R HA 0.762 5.102 4.340 0.000 0.000 0.272 168 R C -1.838 174.481 176.300 0.031 0.000 1.011 168 R CA -0.952 55.173 56.100 0.042 0.000 0.893 168 R CB 2.439 32.763 30.300 0.041 0.000 1.233 168 R HN 0.353 nan 8.270 nan 0.000 0.464 169 E N 1.465 121.688 120.200 0.039 0.000 2.244 169 E HA 0.282 4.632 4.350 0.000 0.000 0.260 169 E C 0.592 177.171 176.600 -0.034 0.000 0.884 169 E CA -0.123 56.286 56.400 0.015 0.000 0.777 169 E CB 1.662 31.386 29.700 0.040 0.000 1.197 169 E HN 0.932 nan 8.360 nan 0.000 0.416 170 G N 4.910 113.678 108.800 -0.053 0.000 2.723 170 G HA2 -0.447 3.513 3.960 0.000 0.000 0.356 170 G HA3 -0.447 3.513 3.960 0.000 0.000 0.356 170 G C 0.816 175.624 174.900 -0.153 0.000 1.164 170 G CA 1.049 46.091 45.100 -0.097 0.000 0.939 170 G HN 0.588 nan 8.290 nan 0.000 0.570 171 D N -0.643 119.567 120.400 -0.316 0.000 2.162 171 D HA 0.107 4.747 4.640 0.000 0.000 0.205 171 D C 0.881 176.893 176.300 -0.480 0.000 0.964 171 D CA 0.957 54.651 54.000 -0.510 0.000 0.847 171 D CB 0.066 40.326 40.800 -0.899 0.000 0.988 171 D HN 0.331 nan 8.370 nan 0.000 0.480 172 Y N 0.511 120.697 120.300 -0.190 0.000 2.295 172 Y HA 0.293 4.843 4.550 0.000 0.000 0.331 172 Y C 0.673 176.547 175.900 -0.044 0.000 1.311 172 Y CA -1.345 56.688 58.100 -0.112 0.000 1.430 172 Y CB 0.650 39.091 38.460 -0.032 0.000 1.339 172 Y HN -0.290 nan 8.280 nan 0.000 0.552 173 V N -0.087 119.939 119.914 0.187 0.000 2.789 173 V HA 0.629 4.749 4.120 0.000 0.000 0.311 173 V C -0.725 175.420 176.094 0.084 0.000 1.073 173 V CA -1.225 61.137 62.300 0.104 0.000 0.921 173 V CB 1.569 33.440 31.823 0.079 0.000 1.009 173 V HN 0.508 nan 8.190 nan 0.000 0.426 174 I N 4.614 125.220 120.570 0.059 0.000 2.519 174 I HA 0.527 4.697 4.170 0.000 0.000 0.287 174 I C 0.113 176.250 176.117 0.033 0.000 1.047 174 I CA 0.117 61.441 61.300 0.039 0.000 1.381 174 I CB 1.018 39.036 38.000 0.031 0.000 1.417 174 I HN 0.553 nan 8.210 nan 0.000 0.540 175 L N 5.115 126.352 121.223 0.024 0.000 2.409 175 L HA 0.585 4.925 4.340 0.000 0.000 0.262 175 L C -0.397 176.485 176.870 0.020 0.000 0.992 175 L CA -0.992 53.863 54.840 0.024 0.000 0.817 175 L CB 2.281 44.354 42.059 0.023 0.000 1.350 175 L HN 0.560 nan 8.230 nan 0.000 0.411 176 R N 3.324 123.838 120.500 0.023 0.000 2.272 176 R HA 0.605 4.945 4.340 0.000 0.000 0.323 176 R C -1.137 175.178 176.300 0.025 0.000 1.002 176 R CA -0.485 55.628 56.100 0.022 0.000 0.900 176 R CB 0.480 30.793 30.300 0.022 0.000 1.151 176 R HN 0.533 nan 8.270 nan 0.000 0.507 177 L N 4.799 126.035 121.223 0.022 0.000 2.476 177 L HA 0.364 4.704 4.340 0.000 0.000 0.255 177 L C -1.368 175.519 176.870 0.028 0.000 1.218 177 L CA -2.361 52.495 54.840 0.025 0.000 0.819 177 L CB 0.338 42.408 42.059 0.018 0.000 1.119 177 L HN 0.454 nan 8.230 nan 0.000 0.485 178 P HA -0.115 nan 4.420 nan 0.000 0.224 178 P C 0.843 178.160 177.300 0.028 0.000 1.142 178 P CA 1.044 64.164 63.100 0.033 0.000 0.778 178 P CB 0.171 31.894 31.700 0.038 0.000 0.764 179 S N -1.889 113.825 115.700 0.024 0.000 2.631 179 S HA 0.272 4.742 4.470 0.000 0.000 0.217 179 S C 1.795 176.406 174.600 0.019 0.000 0.958 179 S CA 0.532 58.745 58.200 0.021 0.000 0.920 179 S CB -0.632 62.579 63.200 0.018 0.000 0.776 179 S HN 0.327 nan 8.310 nan 0.000 0.517 180 G N 2.225 111.037 108.800 0.020 0.000 2.353 180 G HA2 -0.371 3.589 3.960 0.000 0.000 0.258 180 G HA3 -0.371 3.589 3.960 0.000 0.000 0.258 180 G C 0.093 175.002 174.900 0.015 0.000 1.013 180 G CA 0.576 45.687 45.100 0.017 0.000 0.622 180 G HN 0.612 nan 8.290 nan 0.000 0.535 181 E N 0.665 120.873 120.200 0.014 0.000 2.481 181 E HA 0.327 4.677 4.350 0.000 0.000 0.263 181 E C 0.260 176.866 176.600 0.011 0.000 0.992 181 E CA -0.202 56.204 56.400 0.011 0.000 0.938 181 E CB 0.093 29.799 29.700 0.010 0.000 0.933 181 E HN 0.407 nan 8.360 nan 0.000 0.453 182 L N 4.903 126.132 121.223 0.009 0.000 2.295 182 L HA 0.526 4.866 4.340 0.000 0.000 0.285 182 L C 0.376 177.250 176.870 0.007 0.000 1.035 182 L CA -0.497 54.349 54.840 0.009 0.000 0.806 182 L CB 1.400 43.464 42.059 0.008 0.000 1.214 182 L HN 0.618 nan 8.230 nan 0.000 0.426 183 R N 2.491 122.994 120.500 0.006 0.000 2.764 183 R HA 0.506 4.846 4.340 0.000 0.000 0.270 183 R C -1.514 174.782 176.300 -0.006 0.000 1.014 183 R CA -0.878 55.223 56.100 0.002 0.000 0.904 183 R CB 2.365 32.664 30.300 -0.002 0.000 1.236 183 R HN 0.518 nan 8.270 nan 0.000 0.466 184 K N 1.514 121.897 120.400 -0.028 0.000 2.182 184 K HA 0.541 4.861 4.320 0.000 0.000 0.262 184 K C -1.031 175.472 176.600 -0.162 0.000 0.957 184 K CA -0.841 55.404 56.287 -0.069 0.000 0.842 184 K CB 2.331 34.768 32.500 -0.104 0.000 1.099 184 K HN 0.194 nan 8.250 nan 0.000 0.438 185 V N 1.102 120.965 119.914 -0.086 0.000 2.962 185 V HA 0.187 4.307 4.120 0.000 0.000 0.313 185 V C -0.541 175.672 176.094 0.198 0.000 1.099 185 V CA -1.085 61.191 62.300 -0.040 0.000 0.971 185 V CB 1.757 33.593 31.823 0.021 0.000 1.028 185 V HN 0.781 nan 8.190 nan 0.000 0.430 186 H N 1.236 120.453 119.070 0.244 0.000 2.848 186 H HA 0.304 4.860 4.556 0.000 0.000 0.341 186 H C 1.357 176.789 175.328 0.173 0.000 1.060 186 H CA 1.029 57.328 56.048 0.417 0.000 1.444 186 H CB 1.591 31.519 29.762 0.276 0.000 1.446 186 H HN 0.835 nan 8.280 nan 0.000 0.583 187 G N 3.460 112.373 108.800 0.189 0.000 2.469 187 G HA2 -0.296 3.664 3.960 0.000 0.000 0.219 187 G HA3 -0.296 3.664 3.960 0.000 0.000 0.219 187 G C 1.307 176.266 174.900 0.098 0.000 1.150 187 G CA 0.647 45.829 45.100 0.137 0.000 0.763 187 G HN 0.657 nan 8.290 nan 0.000 0.561 188 E N -0.044 120.300 120.200 0.239 0.000 2.209 188 E HA -0.071 4.279 4.350 0.000 0.000 0.196 188 E C 1.318 177.898 176.600 -0.034 0.000 0.993 188 E CA 0.079 56.475 56.400 -0.007 0.000 0.819 188 E CB -0.750 28.902 29.700 -0.081 0.000 0.745 188 E HN 0.309 nan 8.360 nan 0.000 0.477 189 C N 2.562 121.890 119.300 0.046 0.000 2.592 189 C HA -0.022 4.438 4.460 0.000 0.000 0.408 189 C C 0.748 175.787 174.990 0.081 0.000 1.436 189 C CA -0.593 58.474 59.018 0.081 0.000 1.595 189 C CB -1.787 26.007 27.740 0.089 0.000 2.487 189 C HN 0.142 nan 8.230 nan 0.000 0.610 190 Y N 1.483 121.807 120.300 0.040 0.000 2.357 190 Y HA 0.450 5.000 4.550 0.000 0.000 0.340 190 Y C 0.684 176.611 175.900 0.045 0.000 1.260 190 Y CA 0.509 58.641 58.100 0.053 0.000 1.425 190 Y CB 0.527 39.076 38.460 0.148 0.000 1.326 190 Y HN 0.811 nan 8.280 nan 0.000 0.580 191 A N 0.807 123.701 122.820 0.124 0.000 2.574 191 A HA 0.542 4.862 4.320 0.000 0.000 0.297 191 A C -0.932 176.657 177.584 0.007 0.000 1.062 191 A CA -0.567 51.492 52.037 0.037 0.000 0.686 191 A CB 1.236 20.237 19.000 0.001 0.000 1.285 191 A HN 0.616 nan 8.150 nan 0.000 0.403 192 T N 0.894 115.371 114.554 -0.129 0.000 2.770 192 T HA 0.490 4.840 4.350 0.000 0.000 0.297 192 T C 0.055 174.677 174.700 -0.131 0.000 0.997 192 T CA -0.224 61.799 62.100 -0.129 0.000 0.949 192 T CB 0.324 69.100 68.868 -0.154 0.000 0.941 192 T HN 1.844 nan 8.240 nan 0.000 0.457 193 V N 5.646 125.579 119.914 0.031 0.000 2.953 193 V HA 0.492 4.612 4.120 0.000 0.000 0.304 193 V C 1.131 177.355 176.094 0.217 0.000 1.138 193 V CA 2.183 64.543 62.300 0.101 0.000 1.266 193 V CB -0.011 31.861 31.823 0.082 0.000 0.923 193 V HN 1.576 nan 8.190 nan 0.000 0.505 194 G N 3.709 112.640 108.800 0.218 0.000 2.250 194 G HA2 0.506 4.466 3.960 0.000 0.000 0.196 194 G HA3 0.506 4.466 3.960 0.000 0.000 0.196 194 G C -0.155 174.854 174.900 0.183 0.000 1.308 194 G CA -0.190 45.026 45.100 0.193 0.000 1.207 194 G HN 2.189 nan 8.290 nan 0.000 0.505 195 A N -1.627 121.213 122.820 0.033 0.000 3.124 195 A HA 0.748 5.068 4.320 0.000 0.000 0.204 195 A C 0.724 178.222 177.584 -0.143 0.000 1.231 195 A CA 1.074 53.113 52.037 0.003 0.000 1.295 195 A CB -0.606 18.412 19.000 0.031 0.000 1.221 195 A HN 2.427 nan 8.150 nan 0.000 0.744 196 V N -1.349 118.288 119.914 -0.462 0.000 3.815 196 V HA 0.009 4.129 4.120 0.000 0.000 0.536 196 V C 1.267 177.256 176.094 -0.176 0.000 0.853 196 V CA 1.153 63.254 62.300 -0.332 0.000 2.198 196 V CB -1.037 30.714 31.823 -0.121 0.000 2.406 196 V HN 2.151 nan 8.190 nan 0.000 0.511 197 G N -1.379 107.359 108.800 -0.104 0.000 2.634 197 G HA2 0.578 4.538 3.960 0.000 0.000 0.309 197 G HA3 0.578 4.538 3.960 0.000 0.000 0.309 197 G C -0.149 174.736 174.900 -0.026 0.000 1.299 197 G CA 0.186 45.250 45.100 -0.059 0.000 0.798 197 G HN 2.084 nan 8.290 nan 0.000 0.490 198 N N -1.170 117.526 118.700 -0.006 0.000 2.740 198 N HA -0.194 4.546 4.740 0.000 0.000 0.248 198 N C 1.276 176.811 175.510 0.040 0.000 1.062 198 N CA 0.772 53.835 53.050 0.021 0.000 0.704 198 N CB -0.725 37.778 38.487 0.026 0.000 0.968 198 N HN 1.168 nan 8.380 nan 0.000 0.547 199 A N -0.424 122.412 122.820 0.026 0.000 2.277 199 A HA -0.114 4.206 4.320 0.000 0.000 0.208 199 A C 1.463 179.075 177.584 0.048 0.000 1.202 199 A CA 1.160 53.218 52.037 0.035 0.000 0.762 199 A CB -0.016 18.996 19.000 0.020 0.000 0.770 199 A HN 0.603 nan 8.150 nan 0.000 0.487 200 D N -1.869 118.565 120.400 0.056 0.000 2.338 200 D HA -0.029 4.611 4.640 0.000 0.000 0.208 200 D C 1.460 177.800 176.300 0.067 0.000 0.997 200 D CA 0.647 54.673 54.000 0.044 0.000 0.880 200 D CB -0.294 40.518 40.800 0.020 0.000 0.980 200 D HN 0.651 nan 8.370 nan 0.000 0.509 201 H N 2.968 122.043 119.070 0.009 0.000 2.383 201 H HA -0.227 4.329 4.556 0.000 0.000 0.286 201 H C 1.801 177.143 175.328 0.022 0.000 1.126 201 H CA 2.523 58.585 56.048 0.022 0.000 1.182 201 H CB 0.016 29.797 29.762 0.032 0.000 1.352 201 H HN 0.172 nan 8.280 nan 0.000 0.480 202 K N -0.710 119.719 120.400 0.048 0.000 2.519 202 K HA -0.074 4.246 4.320 0.000 0.000 0.196 202 K C 0.408 176.979 176.600 -0.048 0.000 1.041 202 K CA 1.443 57.726 56.287 -0.007 0.000 0.954 202 K CB 0.194 32.716 32.500 0.036 0.000 0.774 202 K HN 0.325 nan 8.250 nan 0.000 0.480 203 N N 1.531 120.200 118.700 -0.052 0.000 2.275 203 N HA 0.177 4.917 4.740 0.000 0.000 0.236 203 N C -0.042 175.434 175.510 -0.057 0.000 1.154 203 N CA -0.202 52.822 53.050 -0.044 0.000 0.866 203 N CB 0.386 38.861 38.487 -0.019 0.000 1.093 203 N HN 0.376 nan 8.380 nan 0.000 0.515 204 I N -1.742 118.764 120.570 -0.106 0.000 2.440 204 I HA 0.443 4.613 4.170 0.000 0.000 0.294 204 I C -0.154 175.918 176.117 -0.076 0.000 0.995 204 I CA -0.934 60.313 61.300 -0.088 0.000 1.306 204 I CB 1.289 39.210 38.000 -0.132 0.000 1.407 204 I HN -0.391 nan 8.210 nan 0.000 0.501 205 V N 6.764 126.652 119.914 -0.043 0.000 2.326 205 V HA 0.200 4.320 4.120 0.000 0.000 0.281 205 V C 1.080 177.141 176.094 -0.055 0.000 1.015 205 V CA -0.494 61.779 62.300 -0.044 0.000 0.823 205 V CB 1.309 33.123 31.823 -0.014 0.000 1.009 205 V HN 0.804 nan 8.190 nan 0.000 0.436 206 L N 3.653 124.832 121.223 -0.073 0.000 2.089 206 L HA -0.184 4.156 4.340 0.000 0.000 0.213 206 L C 2.224 179.007 176.870 -0.144 0.000 1.079 206 L CA 2.117 56.894 54.840 -0.105 0.000 0.758 206 L CB -0.505 41.492 42.059 -0.104 0.000 0.891 206 L HN 1.017 nan 8.230 nan 0.000 0.433 207 G N 0.252 108.994 108.800 -0.096 0.000 2.990 207 G HA2 -0.360 3.600 3.960 0.000 0.000 0.225 207 G HA3 -0.360 3.600 3.960 0.000 0.000 0.225 207 G C 0.369 175.207 174.900 -0.103 0.000 1.304 207 G CA 0.683 45.734 45.100 -0.081 0.000 0.816 207 G HN 0.516 nan 8.290 nan 0.000 0.528 208 K N -0.773 119.513 120.400 -0.190 0.000 2.469 208 K HA 0.859 5.179 4.320 0.000 0.000 0.254 208 K C 1.133 177.604 176.600 -0.214 0.000 0.939 208 K CA 0.033 56.208 56.287 -0.188 0.000 0.812 208 K CB 1.838 34.203 32.500 -0.224 0.000 1.301 208 K HN 0.887 nan 8.250 nan 0.000 0.433 209 A N 2.528 125.258 122.820 -0.149 0.000 1.971 209 A HA -0.209 4.111 4.320 0.000 0.000 0.222 209 A C 1.993 179.466 177.584 -0.184 0.000 1.182 209 A CA 2.449 54.409 52.037 -0.128 0.000 0.649 209 A CB -1.587 17.365 19.000 -0.081 0.000 0.818 209 A HN 1.009 nan 8.150 nan 0.000 0.458 210 G N -0.575 108.076 108.800 -0.249 0.000 2.514 210 G HA2 -0.347 3.613 3.960 0.000 0.000 0.217 210 G HA3 -0.347 3.613 3.960 0.000 0.000 0.217 210 G C 1.659 176.119 174.900 -0.733 0.000 1.198 210 G CA 1.380 46.261 45.100 -0.366 0.000 0.780 210 G HN 0.597 nan 8.290 nan 0.000 0.565 211 R N 0.158 120.054 120.500 -1.008 0.000 2.170 211 R HA -0.063 4.277 4.340 0.000 0.000 0.242 211 R C 2.583 178.673 176.300 -0.349 0.000 1.145 211 R CA 1.572 57.045 56.100 -1.045 0.000 0.984 211 R CB -0.462 29.413 30.300 -0.708 0.000 0.869 211 R HN 0.329 nan 8.270 nan 0.000 0.455 212 S N -0.514 115.053 115.700 -0.221 0.000 2.481 212 S HA 0.045 4.515 4.470 0.000 0.000 0.231 212 S C 1.444 176.066 174.600 0.038 0.000 0.996 212 S CA 0.505 58.676 58.200 -0.049 0.000 0.942 212 S CB -0.054 63.120 63.200 -0.043 0.000 0.768 212 S HN 0.297 nan 8.310 nan 0.000 0.520 213 R N -0.454 120.064 120.500 0.030 0.000 2.189 213 R HA 0.099 4.439 4.340 0.000 0.000 0.203 213 R C 1.652 178.141 176.300 0.316 0.000 1.012 213 R CA 0.373 56.565 56.100 0.152 0.000 1.015 213 R CB -0.563 29.823 30.300 0.144 0.000 0.938 213 R HN 0.457 nan 8.270 nan 0.000 0.472 214 W N 1.540 122.883 121.300 0.070 0.000 2.333 214 W HA -0.044 4.616 4.660 -0.000 0.000 0.316 214 W C 2.064 178.648 176.519 0.109 0.000 1.215 214 W CA 0.445 57.840 57.345 0.083 0.000 1.278 214 W CB -1.135 28.358 29.460 0.054 0.000 1.154 214 W HN -0.003 nan 8.180 nan 0.000 0.486 215 L N -0.278 121.155 121.223 0.350 0.000 2.261 215 L HA -0.037 4.303 4.340 0.000 0.000 0.216 215 L C 1.664 178.661 176.870 0.213 0.000 1.114 215 L CA 1.611 56.604 54.840 0.255 0.000 0.777 215 L CB -1.080 41.100 42.059 0.202 0.000 0.910 215 L HN 0.331 nan 8.230 nan 0.000 0.440 216 G N 0.424 109.347 108.800 0.204 0.000 2.173 216 G HA2 -0.190 3.770 3.960 0.000 0.000 0.174 216 G HA3 -0.190 3.770 3.960 0.000 0.000 0.174 216 G C -0.070 174.918 174.900 0.146 0.000 1.025 216 G CA -0.649 44.552 45.100 0.167 0.000 0.706 216 G HN 0.302 nan 8.290 nan 0.000 0.499 217 R N 0.756 121.342 120.500 0.143 0.000 2.288 217 R HA 0.440 4.780 4.340 0.000 0.000 0.326 217 R C 0.330 176.708 176.300 0.130 0.000 0.959 217 R CA -0.907 55.276 56.100 0.137 0.000 0.834 217 R CB 1.255 31.629 30.300 0.123 0.000 1.157 217 R HN 0.119 nan 8.270 nan 0.000 0.470 218 R N 3.101 123.697 120.500 0.160 0.000 2.582 218 R HA 0.210 4.550 4.340 0.000 0.000 0.271 218 R C -1.983 174.398 176.300 0.135 0.000 1.078 218 R CA -1.784 54.414 56.100 0.163 0.000 1.127 218 R CB 0.293 30.722 30.300 0.214 0.000 1.038 218 R HN 0.429 nan 8.270 nan 0.000 0.500 219 P HA -0.089 nan 4.420 nan 0.000 0.264 219 P C -0.816 176.354 177.300 -0.217 0.000 1.179 219 P CA 0.563 63.652 63.100 -0.019 0.000 0.763 219 P CB 0.377 32.078 31.700 0.001 0.000 0.806 220 H N 1.672 120.448 119.070 -0.491 0.000 2.638 220 H HA 0.358 4.914 4.556 0.000 0.000 0.303 220 H C -0.512 174.404 175.328 -0.687 0.000 1.034 220 H CA -0.996 54.433 56.048 -1.032 0.000 1.225 220 H CB 0.719 30.103 29.762 -0.630 0.000 1.394 220 H HN 0.057 nan 8.280 nan 0.000 0.477 221 V N 6.433 126.057 119.914 -0.483 0.000 2.508 221 V HA 0.112 4.232 4.120 0.000 0.000 0.281 221 V C 0.568 176.664 176.094 0.003 0.000 1.041 221 V CA -0.154 62.081 62.300 -0.108 0.000 1.016 221 V CB 0.714 32.546 31.823 0.014 0.000 0.984 221 V HN 0.830 nan 8.190 nan 0.000 0.478 222 R N 3.347 123.812 120.500 -0.060 0.000 2.594 222 R HA 0.248 4.588 4.340 0.000 0.000 0.272 222 R C 1.543 177.757 176.300 -0.144 0.000 1.074 222 R CA 0.338 56.382 56.100 -0.092 0.000 1.105 222 R CB 0.482 30.717 30.300 -0.110 0.000 1.008 222 R HN 0.897 nan 8.270 nan 0.000 0.472 223 G N 1.420 110.048 108.800 -0.286 0.000 2.421 223 G HA2 -0.298 3.662 3.960 0.000 0.000 0.216 223 G HA3 -0.298 3.662 3.960 0.000 0.000 0.216 223 G C 1.194 175.845 174.900 -0.415 0.000 1.171 223 G CA 0.772 45.413 45.100 -0.764 0.000 0.775 223 G HN 0.678 nan 8.290 nan 0.000 0.543 224 A N 0.412 123.107 122.820 -0.209 0.000 2.292 224 A HA 0.409 4.729 4.320 0.000 0.000 0.209 224 A C 2.305 179.830 177.584 -0.099 0.000 1.209 224 A CA 1.891 53.858 52.037 -0.117 0.000 0.746 224 A CB -0.366 18.577 19.000 -0.094 0.000 0.764 224 A HN 0.720 nan 8.150 nan 0.000 0.492 225 A N -0.779 121.976 122.820 -0.108 0.000 2.013 225 A HA 0.403 4.723 4.320 0.000 0.000 0.204 225 A C 1.415 178.967 177.584 -0.053 0.000 1.262 225 A CA 0.400 52.395 52.037 -0.069 0.000 0.800 225 A CB -0.264 18.700 19.000 -0.060 0.000 0.909 225 A HN 0.516 nan 8.150 nan 0.000 0.472 226 M N 0.153 119.714 119.600 -0.064 0.000 1.712 226 M HA 0.140 4.620 4.480 0.000 0.000 0.155 226 M C -0.321 175.969 176.300 -0.017 0.000 1.239 226 M CA 0.351 55.635 55.300 -0.028 0.000 0.705 226 M CB -0.427 32.167 32.600 -0.010 0.000 1.049 226 M HN 0.217 nan 8.290 nan 0.000 0.336 227 N N 0.039 118.741 118.700 0.003 0.000 2.362 227 N HA 0.334 5.074 4.740 0.000 0.000 0.299 227 N C -1.980 173.542 175.510 0.020 0.000 1.170 227 N CA -1.278 51.776 53.050 0.007 0.000 0.825 227 N CB 1.243 39.733 38.487 0.005 0.000 1.299 227 N HN 0.338 nan 8.380 nan 0.000 0.502 228 P HA -0.304 nan 4.420 nan 0.000 0.218 228 P C 1.425 178.736 177.300 0.019 0.000 1.165 228 P CA 1.412 64.527 63.100 0.025 0.000 0.922 228 P CB 0.060 31.770 31.700 0.016 0.000 0.794 229 V N 1.079 120.999 119.914 0.011 0.000 2.370 229 V HA -0.244 3.876 4.120 0.000 0.000 0.252 229 V C 1.902 177.995 176.094 -0.001 0.000 1.068 229 V CA 2.710 65.013 62.300 0.004 0.000 1.061 229 V CB -1.214 30.612 31.823 0.005 0.000 0.656 229 V HN 0.045 nan 8.190 nan 0.000 0.455 230 D N -1.970 118.435 120.400 0.009 0.000 2.249 230 D HA 0.070 4.710 4.640 0.000 0.000 0.205 230 D C 0.839 177.148 176.300 0.014 0.000 0.962 230 D CA 0.943 54.948 54.000 0.007 0.000 0.860 230 D CB 0.038 40.852 40.800 0.025 0.000 0.955 230 D HN 0.618 nan 8.370 nan 0.000 0.505 231 H N -1.624 117.383 119.070 -0.105 0.000 3.094 231 H HA 0.156 4.712 4.556 0.000 0.000 0.346 231 H C -2.341 172.919 175.328 -0.114 0.000 1.238 231 H CA -1.128 54.822 56.048 -0.163 0.000 1.209 231 H CB 2.106 31.769 29.762 -0.166 0.000 1.911 231 H HN -0.359 nan 8.280 nan 0.000 0.540 232 P HA -0.038 nan 4.420 nan 0.000 0.221 232 P C -0.229 177.273 177.300 0.338 0.000 1.145 232 P CA 1.283 64.459 63.100 0.127 0.000 0.795 232 P CB 0.010 31.673 31.700 -0.062 0.000 0.775 233 H N -0.495 118.739 119.070 0.274 0.000 2.482 233 H HA 0.542 5.098 4.556 0.000 0.000 0.231 233 H C 0.251 175.512 175.328 -0.111 0.000 1.612 233 H CA -0.862 55.166 56.048 -0.034 0.000 1.279 233 H CB 0.065 29.701 29.762 -0.208 0.000 1.562 233 H HN 0.021 nan 8.280 nan 0.000 0.553 234 G N 0.711 109.547 108.800 0.060 0.000 2.635 234 G HA2 0.495 4.455 3.960 0.000 0.000 0.295 234 G HA3 0.495 4.455 3.960 0.000 0.000 0.295 234 G C -0.607 174.296 174.900 0.004 0.000 1.359 234 G CA -0.042 45.061 45.100 0.005 0.000 1.232 234 G HN 0.716 nan 8.290 nan 0.000 0.597 235 G N -0.288 108.505 108.800 -0.011 0.000 2.369 235 G HA2 0.572 4.532 3.960 0.000 0.000 0.307 235 G HA3 0.572 4.532 3.960 0.000 0.000 0.307 235 G C 0.970 175.861 174.900 -0.015 0.000 1.327 235 G CA 1.185 46.280 45.100 -0.009 0.000 0.963 235 G HN 2.408 nan 8.290 nan 0.000 0.590 236 G N -0.743 108.050 108.800 -0.012 0.000 2.494 236 G HA2 -0.153 3.807 3.960 0.000 0.000 0.252 236 G HA3 -0.153 3.807 3.960 0.000 0.000 0.252 236 G C 0.838 175.728 174.900 -0.017 0.000 1.025 236 G CA 1.913 47.004 45.100 -0.014 0.000 0.638 236 G HN 2.022 nan 8.290 nan 0.000 0.544 237 E N -1.058 119.129 120.200 -0.021 0.000 8.937 237 E HA -0.050 4.300 4.350 0.000 0.000 0.283 237 E C 1.310 177.896 176.600 -0.023 0.000 1.432 237 E CA 2.846 59.231 56.400 -0.024 0.000 2.490 237 E CB -1.219 28.467 29.700 -0.022 0.000 1.180 237 E HN 2.281 nan 8.360 nan 0.000 0.395 238 G N 0.521 109.307 108.800 -0.024 0.000 2.226 238 G HA2 -0.207 3.753 3.960 0.000 0.000 0.176 238 G HA3 -0.207 3.753 3.960 0.000 0.000 0.176 238 G C -0.115 174.768 174.900 -0.028 0.000 1.042 238 G CA 0.235 45.322 45.100 -0.023 0.000 0.732 238 G HN 0.528 nan 8.290 nan 0.000 0.494 239 R N -2.419 118.061 120.500 -0.033 0.000 3.725 239 R HA 0.118 4.458 4.340 0.000 0.000 0.547 239 R C -0.003 176.270 176.300 -0.044 0.000 0.243 239 R CA 1.568 57.644 56.100 -0.041 0.000 1.697 239 R CB -1.447 28.830 30.300 -0.039 0.000 1.020 239 R HN 2.350 nan 8.270 nan 0.000 0.560 240 A N 0.780 123.566 122.820 -0.056 0.000 2.585 240 A HA 0.582 4.902 4.320 0.000 0.000 0.299 240 A C -2.502 175.032 177.584 -0.083 0.000 1.047 240 A CA -0.964 51.037 52.037 -0.061 0.000 0.723 240 A CB 1.132 20.098 19.000 -0.056 0.000 1.275 240 A HN 0.535 nan 8.150 nan 0.000 0.408 241 P HA 0.422 nan 4.420 nan 0.000 0.274 241 P C 0.491 177.702 177.300 -0.150 0.000 1.256 241 P CA -0.396 62.642 63.100 -0.103 0.000 0.795 241 P CB 0.601 32.256 31.700 -0.075 0.000 1.038 242 R N 0.444 120.818 120.500 -0.210 0.000 2.097 242 R HA -0.032 4.308 4.340 0.000 0.000 0.236 242 R C 1.783 177.977 176.300 -0.177 0.000 1.135 242 R CA 2.162 58.066 56.100 -0.327 0.000 0.934 242 R CB -1.423 28.654 30.300 -0.372 0.000 0.846 242 R HN 0.899 nan 8.270 nan 0.000 0.431 243 G N -0.102 108.636 108.800 -0.103 0.000 2.176 243 G HA2 -0.341 3.619 3.960 0.000 0.000 0.253 243 G HA3 -0.341 3.619 3.960 0.000 0.000 0.253 243 G C -0.274 174.609 174.900 -0.028 0.000 0.979 243 G CA 0.371 45.438 45.100 -0.054 0.000 0.641 243 G HN 0.600 nan 8.290 nan 0.000 0.530 244 R N -2.128 118.354 120.500 -0.029 0.000 2.774 244 R HA 0.586 4.926 4.340 0.000 0.000 0.279 244 R C -3.459 172.854 176.300 0.022 0.000 1.022 244 R CA -1.563 54.544 56.100 0.011 0.000 0.855 244 R CB -0.265 30.058 30.300 0.038 0.000 1.279 244 R HN 0.020 nan 8.270 nan 0.000 0.485 245 P HA 0.143 nan 4.420 nan 0.000 0.264 245 P C -2.385 174.988 177.300 0.122 0.000 1.193 245 P CA -0.792 62.348 63.100 0.066 0.000 0.763 245 P CB 0.028 31.770 31.700 0.069 0.000 0.810 246 P HA 0.019 nan 4.420 nan 0.000 0.259 246 P C -0.543 176.896 177.300 0.231 0.000 1.163 246 P CA 1.111 64.375 63.100 0.274 0.000 0.760 246 P CB 0.234 32.040 31.700 0.177 0.000 0.762 247 A N 3.002 125.945 122.820 0.205 0.000 2.387 247 A HA 0.747 5.067 4.320 0.000 0.000 0.298 247 A C 0.122 177.426 177.584 -0.467 0.000 1.165 247 A CA -0.322 51.627 52.037 -0.146 0.000 0.814 247 A CB 1.039 19.962 19.000 -0.129 0.000 1.357 247 A HN 0.484 nan 8.150 nan 0.000 0.443 248 S N -0.458 114.817 115.700 -0.708 0.000 2.707 248 S HA 0.529 4.999 4.470 0.000 0.000 0.276 248 S C -2.120 171.811 174.600 -1.114 0.000 1.179 248 S CA -0.954 56.645 58.200 -1.003 0.000 0.992 248 S CB 0.814 62.878 63.200 -1.894 0.000 1.030 248 S HN 0.313 nan 8.310 nan 0.000 0.554 249 P HA -0.047 nan 4.420 nan 0.000 0.218 249 P C 0.944 177.532 177.300 -1.185 0.000 1.148 249 P CA 1.223 63.333 63.100 -1.650 0.000 0.822 249 P CB -0.038 30.577 31.700 -1.808 0.000 0.784 250 W N -1.584 119.413 121.300 -0.505 0.000 2.576 250 W HA 0.294 4.954 4.660 0.000 0.000 0.270 250 W C 1.452 177.819 176.519 -0.254 0.000 1.255 250 W CA 1.273 58.444 57.345 -0.290 0.000 1.314 250 W CB -0.988 28.421 29.460 -0.086 0.000 1.101 250 W HN 0.155 nan 8.180 nan 0.000 0.595 251 G N -1.237 107.398 108.800 -0.275 0.000 2.367 251 G HA2 -0.170 3.790 3.960 0.000 0.000 0.181 251 G HA3 -0.170 3.790 3.960 0.000 0.000 0.181 251 G C -0.062 174.840 174.900 0.003 0.000 1.000 251 G CA -0.344 44.689 45.100 -0.112 0.000 0.693 251 G HN 0.120 nan 8.290 nan 0.000 0.480 252 W N 2.089 123.442 121.300 0.088 0.000 2.316 252 W HA 0.709 5.369 4.660 -0.000 0.000 0.321 252 W C 0.175 176.736 176.519 0.070 0.000 1.203 252 W CA -1.138 56.254 57.345 0.077 0.000 1.214 252 W CB 0.154 29.666 29.460 0.086 0.000 1.169 252 W HN 0.101 nan 8.180 nan 0.000 0.561 253 Q N 1.662 121.659 119.800 0.328 0.000 2.286 253 Q HA -0.066 4.274 4.340 0.000 0.000 0.290 253 Q C 1.097 177.300 176.000 0.339 0.000 1.049 253 Q CA 0.705 56.649 55.803 0.235 0.000 0.923 253 Q CB 1.117 29.963 28.738 0.180 0.000 1.183 253 Q HN 0.624 nan 8.270 nan 0.000 0.383 254 T N 1.591 116.283 114.554 0.229 0.000 3.051 254 T HA 0.005 4.355 4.350 0.000 0.000 0.255 254 T C -0.224 174.602 174.700 0.211 0.000 1.085 254 T CA 0.291 62.553 62.100 0.270 0.000 1.109 254 T CB 0.378 69.327 68.868 0.136 0.000 0.921 254 T HN 0.375 nan 8.240 nan 0.000 0.488 255 K N 0.847 121.339 120.400 0.153 0.000 2.404 255 K HA 0.733 5.053 4.320 0.000 0.000 0.257 255 K C 0.709 177.369 176.600 0.099 0.000 1.026 255 K CA -0.360 55.995 56.287 0.114 0.000 0.951 255 K CB 1.030 33.581 32.500 0.086 0.000 1.203 255 K HN 0.108 nan 8.250 nan 0.000 0.446 256 G N 2.344 111.200 108.800 0.093 0.000 3.141 256 G HA2 -0.248 3.712 3.960 0.000 0.000 0.205 256 G HA3 -0.248 3.712 3.960 0.000 0.000 0.205 256 G C -0.448 174.495 174.900 0.072 0.000 1.924 256 G CA -0.503 44.641 45.100 0.073 0.000 1.573 256 G HN 0.606 nan 8.290 nan 0.000 0.591 257 L N 2.527 123.803 121.223 0.089 0.000 2.927 257 L HA 0.063 4.403 4.340 0.000 0.000 0.292 257 L C 0.702 177.598 176.870 0.044 0.000 1.088 257 L CA 0.477 55.364 54.840 0.078 0.000 0.969 257 L CB -0.042 42.091 42.059 0.124 0.000 1.399 257 L HN 0.403 nan 8.230 nan 0.000 0.458 258 K N 2.808 123.220 120.400 0.019 0.000 2.326 258 K HA 0.083 4.403 4.320 0.000 0.000 0.275 258 K C 1.131 177.708 176.600 -0.040 0.000 1.018 258 K CA 0.545 56.829 56.287 -0.005 0.000 0.962 258 K CB 0.972 33.470 32.500 -0.003 0.000 0.953 258 K HN 0.711 nan 8.250 nan 0.000 0.475 259 T N -0.820 113.692 114.554 -0.069 0.000 2.959 259 T HA 0.034 4.384 4.350 0.000 0.000 0.254 259 T C 0.706 175.349 174.700 -0.095 0.000 1.003 259 T CA -0.354 61.676 62.100 -0.118 0.000 0.950 259 T CB 0.192 68.936 68.868 -0.207 0.000 1.090 259 T HN 0.472 nan 8.240 nan 0.000 0.503 260 R N 3.029 123.490 120.500 -0.064 0.000 2.502 260 R HA 0.088 4.428 4.340 0.000 0.000 0.292 260 R C 0.400 176.673 176.300 -0.047 0.000 0.998 260 R CA -0.143 55.926 56.100 -0.051 0.000 1.056 260 R CB 0.425 30.706 30.300 -0.032 0.000 0.939 260 R HN 0.537 nan 8.270 nan 0.000 0.411 261 K N 4.641 125.012 120.400 -0.049 0.000 2.382 261 K HA -0.045 4.275 4.320 0.000 0.000 0.275 261 K C 0.565 177.150 176.600 -0.025 0.000 1.009 261 K CA -0.284 55.979 56.287 -0.040 0.000 0.970 261 K CB 1.013 33.488 32.500 -0.041 0.000 0.934 261 K HN 0.659 nan 8.250 nan 0.000 0.479 262 R N 2.726 123.215 120.500 -0.019 0.000 2.065 262 R HA -0.043 4.297 4.340 0.000 0.000 0.224 262 R C 0.478 176.775 176.300 -0.005 0.000 1.161 262 R CA 0.984 57.078 56.100 -0.010 0.000 0.923 262 R CB -0.041 30.255 30.300 -0.008 0.000 0.822 262 R HN 0.676 nan 8.270 nan 0.000 0.437 263 R N 2.066 122.563 120.500 -0.005 0.000 4.330 263 R HA -0.050 4.290 4.340 0.000 0.000 0.161 263 R C -0.190 176.111 176.300 0.002 0.000 1.942 263 R CA 0.419 56.520 56.100 0.000 0.000 1.438 263 R CB -0.361 29.938 30.300 -0.002 0.000 1.348 263 R HN 0.156 nan 8.270 nan 0.000 0.793 264 K N 1.503 121.908 120.400 0.007 0.000 2.156 264 K HA 0.282 4.602 4.320 0.000 0.000 0.250 264 K C -1.489 175.130 176.600 0.033 0.000 0.955 264 K CA -1.910 54.383 56.287 0.010 0.000 0.855 264 K CB 1.426 33.927 32.500 0.003 0.000 1.101 264 K HN -0.076 nan 8.250 nan 0.000 0.434 265 P HA -0.074 nan 4.420 nan 0.000 0.221 265 P C 1.176 178.548 177.300 0.121 0.000 1.155 265 P CA 0.682 63.827 63.100 0.074 0.000 0.812 265 P CB 0.306 32.031 31.700 0.042 0.000 0.801 266 S N -0.037 115.696 115.700 0.055 0.000 2.402 266 S HA -0.095 4.375 4.470 0.000 0.000 0.233 266 S C 1.364 176.067 174.600 0.170 0.000 1.030 266 S CA 1.155 59.385 58.200 0.049 0.000 1.003 266 S CB -0.800 62.397 63.200 -0.005 0.000 0.813 266 S HN 0.222 nan 8.310 nan 0.000 0.477 267 S N 0.468 116.248 115.700 0.133 0.000 2.592 267 S HA 0.185 4.655 4.470 0.000 0.000 0.247 267 S C 0.997 175.694 174.600 0.161 0.000 1.322 267 S CA 0.112 58.377 58.200 0.108 0.000 0.973 267 S CB -0.277 62.952 63.200 0.050 0.000 0.971 267 S HN 0.649 nan 8.310 nan 0.000 0.545 268 R N -1.054 119.447 120.500 0.002 0.000 4.024 268 R HA -0.226 4.114 4.340 0.000 0.000 0.391 268 R C -0.237 175.744 176.300 -0.532 0.000 1.157 268 R CA 1.589 57.569 56.100 -0.200 0.000 1.215 268 R CB -1.431 28.764 30.300 -0.175 0.000 1.738 268 R HN 0.606 nan 8.270 nan 0.000 0.566 269 F N -0.553 119.359 119.950 -0.063 0.000 2.871 269 F HA 0.403 4.930 4.527 -0.000 0.000 0.344 269 F C 0.565 176.303 175.800 -0.103 0.000 1.078 269 F CA -0.296 57.632 58.000 -0.120 0.000 1.149 269 F CB 0.747 39.641 39.000 -0.177 0.000 1.087 269 F HN -0.101 nan 8.300 nan 0.000 0.557 270 I N 0.560 121.164 120.570 0.057 0.000 2.740 270 I HA 0.557 4.727 4.170 0.000 0.000 0.303 270 I C -1.083 175.033 176.117 -0.000 0.000 1.044 270 I CA -1.266 60.050 61.300 0.026 0.000 1.064 270 I CB 2.281 40.300 38.000 0.031 0.000 1.249 270 I HN -0.203 nan 8.210 nan 0.000 0.433 271 I N 3.691 124.261 120.570 -0.001 0.000 2.714 271 I HA 0.722 4.892 4.170 0.000 0.000 0.276 271 I C 0.144 176.261 176.117 0.000 0.000 1.196 271 I CA -0.303 60.994 61.300 -0.005 0.000 1.068 271 I CB 1.105 39.099 38.000 -0.010 0.000 1.291 271 I HN 0.911 nan 8.210 nan 0.000 0.530 272 A N 2.837 125.658 122.820 0.002 0.000 2.490 272 A HA -0.015 4.305 4.320 0.000 0.000 0.684 272 A C -0.102 177.485 177.584 0.006 0.000 0.174 272 A CA 0.593 52.632 52.037 0.004 0.000 0.057 272 A CB -0.208 18.794 19.000 0.003 0.000 3.963 272 A HN 0.921 nan 8.150 nan 0.000 0.547 273 R N 0.000 120.504 120.500 0.007 0.000 2.786 273 R HA 0.000 4.340 4.340 0.000 0.000 0.208 273 R CA 0.000 56.106 56.100 0.009 0.000 0.921 273 R CB 0.000 30.306 30.300 0.009 0.000 0.687 273 R HN 0.000 nan 8.270 nan 0.000 0.535