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 1m1m_1_B DATA FIRST_RESID 5 DATA SEQUENCE IATTSGARSV GLLSVGAYRP ERVVTNDEIC QHIDSSDEWI YTRTGIKTRR DATA SEQUENCE FAADDESAAS MATEACRRAL SNAGLSAADI DGVIVTTNTH FLQTPPAAPM DATA SEQUENCE VAASLGAKGI LGFDLSAGCA GFGYALGAAA DMIRGGGAAT MLVVGTEKLS DATA SEQUENCE PTIDMYDRGN CFIFADGAAA VVVGETPFQG IGPTVAGSDG EQADAIRQDI DATA SEQUENCE DWITFAQNPS GPRPFVRLEG PAVFRWAAFK MGDVGRRAMD AAGVRPDQID DATA SEQUENCE VFVPHQANSR INELLVKNLQ LRPDAVVAND IEHTGNTSAA SIPLAMAELL DATA SEQUENCE TTGAAKPGDL ALLIGYGAGL SYAAQVVRM 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 5 I HA 0.000 nan 4.170 nan 0.000 0.288 5 I C 0.000 176.116 176.117 -0.002 0.000 1.063 5 I CA 0.000 61.299 61.300 -0.002 0.000 1.566 5 I CB 0.000 37.998 38.000 -0.003 0.000 1.214 6 A N 3.670 126.489 122.820 -0.002 0.000 2.429 6 A HA 0.658 4.978 4.320 -0.000 0.000 0.242 6 A C 0.055 177.638 177.584 -0.001 0.000 1.088 6 A CA 0.463 52.499 52.037 -0.001 0.000 0.784 6 A CB 0.389 19.388 19.000 -0.001 0.000 1.038 6 A HN 0.637 nan 8.150 nan 0.000 0.501 7 T N 0.921 115.475 114.554 -0.001 0.000 2.881 7 T HA 0.592 4.942 4.350 -0.000 0.000 0.290 7 T C -0.178 174.521 174.700 -0.000 0.000 1.000 7 T CA -0.224 61.876 62.100 -0.001 0.000 0.978 7 T CB 1.314 70.181 68.868 -0.000 0.000 0.997 7 T HN 0.777 nan 8.240 nan 0.000 0.443 8 T N 2.010 116.564 114.554 0.000 0.000 2.919 8 T HA 0.872 5.222 4.350 -0.000 0.000 0.282 8 T C -0.328 174.372 174.700 0.000 0.000 1.020 8 T CA -0.835 61.265 62.100 -0.000 0.000 0.994 8 T CB 1.503 70.372 68.868 0.000 0.000 1.180 8 T HN 0.728 nan 8.240 nan 0.000 0.566 9 S N -1.349 114.350 115.700 -0.001 0.000 2.625 9 S HA 0.871 5.341 4.470 -0.000 0.000 0.271 9 S C -0.483 174.116 174.600 -0.002 0.000 1.161 9 S CA -0.640 57.559 58.200 -0.001 0.000 0.820 9 S CB 1.648 64.847 63.200 -0.002 0.000 1.137 9 S HN 1.136 nan 8.310 nan 0.000 0.470 10 G N -0.167 108.631 108.800 -0.003 0.000 3.086 10 G HA2 0.767 4.726 3.960 -0.000 0.000 0.282 10 G HA3 0.767 4.726 3.960 -0.000 0.000 0.282 10 G C -0.415 174.481 174.900 -0.008 0.000 1.343 10 G CA -0.515 44.583 45.100 -0.004 0.000 0.895 10 G HN 1.446 nan 8.290 nan 0.000 0.557 11 A N -0.353 122.461 122.820 -0.010 0.000 2.524 11 A HA 0.358 4.678 4.320 -0.000 0.000 0.250 11 A C 1.337 178.915 177.584 -0.011 0.000 1.078 11 A CA 0.208 52.236 52.037 -0.015 0.000 0.761 11 A CB 0.137 19.127 19.000 -0.017 0.000 1.012 11 A HN 0.690 nan 8.150 nan 0.000 0.500 12 R N 1.381 121.874 120.500 -0.013 0.000 2.275 12 R HA 0.038 4.378 4.340 -0.000 0.000 0.199 12 R C -0.166 176.132 176.300 -0.003 0.000 0.989 12 R CA 0.873 56.969 56.100 -0.006 0.000 1.016 12 R CB 0.138 30.434 30.300 -0.006 0.000 0.918 12 R HN 0.625 nan 8.270 nan 0.000 0.473 13 S N 0.838 116.531 115.700 -0.011 0.000 2.520 13 S HA 0.317 4.787 4.470 -0.000 0.000 0.324 13 S C -0.571 174.030 174.600 0.002 0.000 1.069 13 S CA -0.851 57.347 58.200 -0.003 0.000 1.121 13 S CB 1.520 64.705 63.200 -0.025 0.000 0.971 13 S HN 0.142 nan 8.310 nan 0.000 0.463 14 V N 0.579 120.501 119.914 0.013 0.000 3.103 14 V HA 1.114 5.234 4.120 -0.000 0.000 0.318 14 V C 0.331 176.442 176.094 0.028 0.000 1.114 14 V CA -0.814 61.495 62.300 0.014 0.000 1.020 14 V CB 1.442 33.269 31.823 0.008 0.000 1.085 14 V HN 0.891 nan 8.190 nan 0.000 0.446 15 G N 0.119 108.937 108.800 0.029 0.000 2.519 15 G HA2 0.508 4.468 3.960 -0.000 0.000 0.292 15 G HA3 0.508 4.468 3.960 -0.000 0.000 0.292 15 G C -1.919 173.006 174.900 0.042 0.000 1.507 15 G CA -1.044 44.081 45.100 0.041 0.000 0.806 15 G HN 0.697 nan 8.290 nan 0.000 0.523 16 L N 1.335 122.590 121.223 0.053 0.000 2.530 16 L HA 0.241 4.581 4.340 -0.000 0.000 0.273 16 L C 1.689 178.590 176.870 0.053 0.000 1.141 16 L CA 0.201 55.078 54.840 0.062 0.000 0.905 16 L CB 0.454 42.564 42.059 0.085 0.000 1.202 16 L HN 0.538 nan 8.230 nan 0.000 0.473 17 L N 1.849 123.099 121.223 0.045 0.000 2.446 17 L HA 0.136 4.476 4.340 -0.000 0.000 0.219 17 L C 0.603 177.495 176.870 0.036 0.000 1.116 17 L CA 0.353 55.215 54.840 0.038 0.000 0.844 17 L CB -0.192 41.884 42.059 0.029 0.000 0.970 17 L HN 0.858 nan 8.230 nan 0.000 0.457 18 S N -1.855 113.870 115.700 0.042 0.000 2.633 18 S HA 0.484 4.954 4.470 -0.000 0.000 0.271 18 S C -1.117 173.508 174.600 0.042 0.000 1.112 18 S CA -0.962 57.260 58.200 0.037 0.000 0.828 18 S CB 1.764 64.981 63.200 0.029 0.000 1.086 18 S HN -0.231 nan 8.310 nan 0.000 0.461 19 V N 0.683 120.615 119.914 0.031 0.000 2.638 19 V HA 0.857 4.977 4.120 -0.000 0.000 0.306 19 V C 0.542 176.648 176.094 0.020 0.000 1.052 19 V CA 0.046 62.361 62.300 0.025 0.000 0.885 19 V CB 1.628 33.455 31.823 0.005 0.000 0.999 19 V HN 1.392 nan 8.190 nan 0.000 0.424 20 G N 2.433 111.248 108.800 0.025 0.000 2.470 20 G HA2 0.784 4.744 3.960 -0.000 0.000 0.320 20 G HA3 0.784 4.744 3.960 -0.000 0.000 0.320 20 G C -0.688 174.234 174.900 0.036 0.000 1.245 20 G CA -0.261 44.858 45.100 0.032 0.000 0.935 20 G HN 1.139 nan 8.290 nan 0.000 0.476 21 A N 1.524 124.371 122.820 0.045 0.000 2.401 21 A HA 0.793 5.113 4.320 -0.000 0.000 0.310 21 A C -1.862 175.791 177.584 0.116 0.000 1.075 21 A CA -0.762 51.305 52.037 0.051 0.000 0.746 21 A CB 1.834 20.835 19.000 0.001 0.000 1.277 21 A HN 1.122 nan 8.150 nan 0.000 0.425 22 Y N 2.900 123.200 120.300 -0.001 0.000 2.331 22 Y HA 0.572 5.122 4.550 -0.000 0.000 0.326 22 Y C -0.428 175.483 175.900 0.019 0.000 1.020 22 Y CA -0.847 57.259 58.100 0.010 0.000 1.136 22 Y CB 1.271 39.740 38.460 0.014 0.000 1.157 22 Y HN 0.705 nan 8.280 nan 0.000 0.444 23 R N 6.061 126.164 120.500 -0.661 0.000 2.439 23 R HA 0.541 4.881 4.340 -0.000 0.000 0.310 23 R C -3.106 172.806 176.300 -0.646 0.000 0.955 23 R CA -1.952 53.857 56.100 -0.486 0.000 0.853 23 R CB 1.234 31.408 30.300 -0.211 0.000 1.171 23 R HN 0.469 nan 8.270 nan 0.000 0.449 24 P HA -0.134 nan 4.420 nan 0.000 0.271 24 P C 0.499 177.728 177.300 -0.119 0.000 1.212 24 P CA 0.101 63.084 63.100 -0.195 0.000 0.788 24 P CB 0.715 32.437 31.700 0.036 0.000 0.865 25 E N 0.976 121.161 120.200 -0.024 0.000 2.086 25 E HA -0.093 4.257 4.350 -0.000 0.000 0.190 25 E C 0.669 177.272 176.600 0.005 0.000 0.975 25 E CA 0.153 56.548 56.400 -0.009 0.000 0.813 25 E CB 0.106 29.822 29.700 0.026 0.000 0.768 25 E HN 0.199 nan 8.360 nan 0.000 0.457 26 R N 1.749 122.272 120.500 0.038 0.000 2.446 26 R HA 0.040 4.380 4.340 -0.000 0.000 0.314 26 R C -1.079 175.215 176.300 -0.010 0.000 1.003 26 R CA 0.050 56.171 56.100 0.035 0.000 1.018 26 R CB 0.362 30.715 30.300 0.088 0.000 0.945 26 R HN -0.001 nan 8.270 nan 0.000 0.419 27 V N 5.827 125.718 119.914 -0.038 0.000 2.432 27 V HA 0.179 4.299 4.120 -0.000 0.000 0.275 27 V C 0.104 176.121 176.094 -0.129 0.000 1.043 27 V CA -0.503 61.754 62.300 -0.072 0.000 0.925 27 V CB 1.785 33.585 31.823 -0.039 0.000 0.985 27 V HN 0.394 nan 8.190 nan 0.000 0.466 28 V N 4.388 124.158 119.914 -0.240 0.000 2.357 28 V HA 0.334 4.454 4.120 -0.000 0.000 0.284 28 V C 0.402 176.384 176.094 -0.186 0.000 1.018 28 V CA -0.288 61.827 62.300 -0.309 0.000 0.841 28 V CB 1.557 32.934 31.823 -0.743 0.000 0.991 28 V HN 0.923 nan 8.190 nan 0.000 0.437 29 T N 3.079 117.573 114.554 -0.101 0.000 2.849 29 T HA 0.170 4.520 4.350 -0.000 0.000 0.284 29 T C 1.391 176.068 174.700 -0.039 0.000 1.004 29 T CA -0.393 61.677 62.100 -0.051 0.000 1.021 29 T CB 0.651 69.504 68.868 -0.025 0.000 1.013 29 T HN 0.719 nan 8.240 nan 0.000 0.527 30 N N 1.886 120.577 118.700 -0.015 0.000 2.188 30 N HA -0.099 4.641 4.740 -0.000 0.000 0.184 30 N C 1.421 176.941 175.510 0.017 0.000 1.018 30 N CA 1.033 54.089 53.050 0.009 0.000 0.858 30 N CB -0.205 38.284 38.487 0.002 0.000 0.989 30 N HN 0.617 nan 8.380 nan 0.000 0.426 31 D N 1.412 121.816 120.400 0.007 0.000 2.149 31 D HA -0.147 4.493 4.640 -0.000 0.000 0.198 31 D C 1.567 177.883 176.300 0.026 0.000 0.990 31 D CA 0.866 54.875 54.000 0.014 0.000 0.839 31 D CB 0.027 40.830 40.800 0.005 0.000 0.948 31 D HN 0.485 nan 8.370 nan 0.000 0.460 32 E N 0.385 120.594 120.200 0.015 0.000 2.058 32 E HA -0.179 4.171 4.350 -0.000 0.000 0.194 32 E C 2.098 178.731 176.600 0.055 0.000 0.997 32 E CA 0.911 57.327 56.400 0.026 0.000 0.801 32 E CB -0.164 29.527 29.700 -0.015 0.000 0.746 32 E HN 0.428 nan 8.360 nan 0.000 0.450 33 I N -2.048 118.547 120.570 0.043 0.000 3.793 33 I HA 0.079 4.249 4.170 -0.000 0.000 0.315 33 I C 1.571 177.732 176.117 0.074 0.000 1.275 33 I CA 0.059 61.391 61.300 0.054 0.000 1.214 33 I CB 0.079 38.129 38.000 0.082 0.000 1.018 33 I HN -0.057 nan 8.210 nan 0.000 0.439 34 C N 0.418 119.763 119.300 0.074 0.000 2.688 34 C HA 0.247 4.707 4.460 -0.000 0.000 0.297 34 C C 2.135 177.160 174.990 0.059 0.000 1.308 34 C CA -0.007 59.050 59.018 0.065 0.000 1.726 34 C CB -1.586 26.182 27.740 0.046 0.000 1.982 34 C HN 0.738 nan 8.230 nan 0.000 0.604 35 Q N -0.499 119.362 119.800 0.103 0.000 2.204 35 Q HA -0.043 4.297 4.340 -0.000 0.000 0.198 35 Q C 1.025 176.987 176.000 -0.064 0.000 0.946 35 Q CA 1.399 57.228 55.803 0.043 0.000 0.859 35 Q CB -0.014 28.777 28.738 0.089 0.000 0.946 35 Q HN 0.823 nan 8.270 nan 0.000 0.474 36 H N -0.925 118.075 119.070 -0.117 0.000 2.586 36 H HA 0.321 4.877 4.556 -0.000 0.000 0.273 36 H C -0.416 174.819 175.328 -0.155 0.000 0.997 36 H CA -0.027 55.898 56.048 -0.204 0.000 1.177 36 H CB 0.839 30.197 29.762 -0.673 0.000 1.471 36 H HN 0.072 nan 8.280 nan 0.000 0.538 37 I N 0.689 121.281 120.570 0.036 0.000 2.608 37 I HA 0.123 4.293 4.170 -0.000 0.000 0.295 37 I C -0.177 175.975 176.117 0.059 0.000 1.049 37 I CA -0.676 60.660 61.300 0.061 0.000 1.063 37 I CB 2.418 40.466 38.000 0.079 0.000 1.248 37 I HN 0.069 nan 8.210 nan 0.000 0.424 38 D N 2.698 123.131 120.400 0.055 0.000 2.561 38 D HA 0.021 4.661 4.640 -0.000 0.000 0.232 38 D C 0.492 176.800 176.300 0.013 0.000 1.198 38 D CA 0.297 54.312 54.000 0.024 0.000 0.826 38 D CB 0.649 41.453 40.800 0.007 0.000 0.992 38 D HN 0.242 nan 8.370 nan 0.000 0.490 39 S N 0.705 116.442 115.700 0.062 0.000 2.411 39 S HA 0.101 4.571 4.470 -0.000 0.000 0.304 39 S C 0.258 174.917 174.600 0.098 0.000 1.098 39 S CA -0.550 57.711 58.200 0.103 0.000 1.068 39 S CB 0.060 63.385 63.200 0.209 0.000 1.032 39 S HN 0.029 nan 8.310 nan 0.000 0.511 40 S N 4.880 120.613 115.700 0.056 0.000 2.885 40 S HA -0.095 4.375 4.470 -0.000 0.000 0.334 40 S C 1.128 175.798 174.600 0.117 0.000 1.224 40 S CA 0.108 58.347 58.200 0.065 0.000 1.080 40 S CB 0.133 63.346 63.200 0.021 0.000 0.801 40 S HN 0.926 nan 8.310 nan 0.000 0.510 41 D N 2.850 123.284 120.400 0.056 0.000 2.355 41 D HA -0.288 4.352 4.640 -0.000 0.000 0.192 41 D C 1.762 178.090 176.300 0.046 0.000 1.014 41 D CA 2.290 56.309 54.000 0.032 0.000 0.862 41 D CB -0.118 40.688 40.800 0.011 0.000 0.986 41 D HN 0.811 nan 8.370 nan 0.000 0.456 42 E N -1.320 118.915 120.200 0.058 0.000 2.118 42 E HA -0.216 4.134 4.350 -0.000 0.000 0.195 42 E C 1.905 178.595 176.600 0.151 0.000 0.992 42 E CA 1.153 57.598 56.400 0.075 0.000 0.804 42 E CB -0.343 29.388 29.700 0.052 0.000 0.741 42 E HN 0.568 nan 8.360 nan 0.000 0.458 43 W N 1.348 122.620 121.300 -0.047 0.000 2.333 43 W HA -0.206 4.454 4.660 -0.000 0.000 0.316 43 W C 1.816 178.262 176.519 -0.122 0.000 1.215 43 W CA 1.898 59.200 57.345 -0.073 0.000 1.278 43 W CB -0.536 28.866 29.460 -0.097 0.000 1.154 43 W HN 0.067 nan 8.180 nan 0.000 0.486 44 I N -0.528 119.904 120.570 -0.230 0.000 2.194 44 I HA -0.383 3.787 4.170 -0.000 0.000 0.246 44 I C 2.394 178.298 176.117 -0.355 0.000 1.093 44 I CA 1.996 62.963 61.300 -0.555 0.000 1.355 44 I CB -1.047 36.654 38.000 -0.499 0.000 1.046 44 I HN 0.078 nan 8.210 nan 0.000 0.413 45 Y N 2.184 122.331 120.300 -0.255 0.000 2.089 45 Y HA -0.336 4.214 4.550 -0.000 0.000 0.282 45 Y C 2.966 178.748 175.900 -0.198 0.000 1.139 45 Y CA 2.524 60.509 58.100 -0.192 0.000 1.123 45 Y CB -0.721 37.663 38.460 -0.127 0.000 0.980 45 Y HN 0.280 nan 8.280 nan 0.000 0.493 46 T N -1.081 113.425 114.554 -0.080 0.000 2.833 46 T HA -0.195 4.155 4.350 -0.000 0.000 0.269 46 T C 2.052 176.561 174.700 -0.317 0.000 1.054 46 T CA 1.543 63.544 62.100 -0.164 0.000 1.135 46 T CB -0.447 68.432 68.868 0.019 0.000 0.869 46 T HN 0.364 nan 8.240 nan 0.000 0.466 47 R N 1.079 121.309 120.500 -0.450 0.000 2.055 47 R HA -0.060 4.280 4.340 -0.000 0.000 0.228 47 R C 2.854 178.890 176.300 -0.439 0.000 1.143 47 R CA 1.984 57.766 56.100 -0.530 0.000 0.945 47 R CB -0.485 29.250 30.300 -0.941 0.000 0.841 47 R HN 0.646 nan 8.270 nan 0.000 0.429 48 T N -4.403 109.897 114.554 -0.422 0.000 3.040 48 T HA 0.216 4.566 4.350 -0.000 0.000 0.252 48 T C 1.289 175.802 174.700 -0.312 0.000 1.064 48 T CA 0.716 62.631 62.100 -0.308 0.000 1.110 48 T CB 0.861 69.642 68.868 -0.145 0.000 0.921 48 T HN 0.445 nan 8.240 nan 0.000 0.480 49 G N 1.365 109.900 108.800 -0.441 0.000 2.176 49 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.232 49 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.232 49 G C -0.040 174.641 174.900 -0.365 0.000 0.986 49 G CA -0.088 44.681 45.100 -0.551 0.000 0.643 49 G HN 0.641 nan 8.290 nan 0.000 0.522 50 I N 0.389 120.834 120.570 -0.207 0.000 2.385 50 I HA 0.392 4.562 4.170 -0.000 0.000 0.294 50 I C 1.214 177.340 176.117 0.015 0.000 0.988 50 I CA -0.501 60.749 61.300 -0.084 0.000 1.265 50 I CB 1.584 39.566 38.000 -0.029 0.000 1.388 50 I HN -0.015 nan 8.210 nan 0.000 0.480 51 K N 2.419 122.780 120.400 -0.065 0.000 2.325 51 K HA 0.164 4.484 4.320 -0.000 0.000 0.203 51 K C 0.349 176.904 176.600 -0.076 0.000 1.128 51 K CA 0.599 56.840 56.287 -0.076 0.000 0.931 51 K CB 0.794 33.144 32.500 -0.249 0.000 1.125 51 K HN 0.829 nan 8.250 nan 0.000 0.487 52 T N -0.377 114.114 114.554 -0.105 0.000 2.843 52 T HA 0.546 4.896 4.350 -0.000 0.000 0.302 52 T C -1.202 173.486 174.700 -0.020 0.000 1.232 52 T CA -1.131 60.959 62.100 -0.018 0.000 1.009 52 T CB 2.381 71.310 68.868 0.102 0.000 1.254 52 T HN 0.207 nan 8.240 nan 0.000 0.504 53 R N 0.059 120.521 120.500 -0.064 0.000 2.799 53 R HA 0.793 5.133 4.340 -0.000 0.000 0.270 53 R C -1.190 175.048 176.300 -0.104 0.000 1.010 53 R CA -1.307 54.764 56.100 -0.049 0.000 0.916 53 R CB 1.361 31.638 30.300 -0.038 0.000 1.228 53 R HN 0.419 nan 8.270 nan 0.000 0.469 54 R N 1.001 121.515 120.500 0.023 0.000 2.532 54 R HA 0.507 4.847 4.340 -0.000 0.000 0.295 54 R C -1.057 175.452 176.300 0.348 0.000 0.968 54 R CA -0.722 55.416 56.100 0.062 0.000 0.916 54 R CB 0.879 31.206 30.300 0.045 0.000 1.124 54 R HN 0.445 nan 8.270 nan 0.000 0.463 55 F N 0.249 120.224 119.950 0.041 0.000 2.507 55 F HA 0.509 5.036 4.527 -0.000 0.000 0.325 55 F C 0.612 176.449 175.800 0.063 0.000 1.116 55 F CA -1.878 56.158 58.000 0.060 0.000 0.930 55 F CB 1.632 40.668 39.000 0.060 0.000 1.146 55 F HN 0.562 nan 8.300 nan 0.000 0.447 56 A N 1.999 124.958 122.820 0.232 0.000 2.346 56 A HA 0.702 5.022 4.320 -0.000 0.000 0.252 56 A C 0.203 177.876 177.584 0.148 0.000 1.089 56 A CA 0.128 52.273 52.037 0.180 0.000 0.797 56 A CB 0.085 19.184 19.000 0.165 0.000 1.047 56 A HN 0.932 nan 8.150 nan 0.000 0.494 57 A N -0.180 122.721 122.820 0.134 0.000 2.280 57 A HA 0.416 4.736 4.320 -0.000 0.000 0.268 57 A C 0.700 178.329 177.584 0.075 0.000 1.111 57 A CA 0.042 52.140 52.037 0.102 0.000 0.814 57 A CB 0.038 19.095 19.000 0.094 0.000 1.093 57 A HN 0.793 nan 8.150 nan 0.000 0.498 58 D N 0.053 120.487 120.400 0.056 0.000 2.219 58 D HA -0.129 4.511 4.640 -0.000 0.000 0.205 58 D C 0.901 177.220 176.300 0.032 0.000 0.970 58 D CA 1.488 55.508 54.000 0.034 0.000 0.851 58 D CB -0.099 40.715 40.800 0.024 0.000 0.943 58 D HN 0.759 nan 8.370 nan 0.000 0.488 59 D N 0.604 121.027 120.400 0.039 0.000 2.340 59 D HA -0.060 4.579 4.640 -0.000 0.000 0.220 59 D C 0.336 176.659 176.300 0.038 0.000 1.039 59 D CA 0.196 54.215 54.000 0.032 0.000 0.866 59 D CB 0.164 40.982 40.800 0.029 0.000 0.913 59 D HN 0.222 nan 8.370 nan 0.000 0.523 60 E N 0.336 120.570 120.200 0.056 0.000 2.250 60 E HA 0.452 4.802 4.350 -0.000 0.000 0.265 60 E C -0.123 176.520 176.600 0.072 0.000 1.033 60 E CA -0.694 55.744 56.400 0.063 0.000 0.888 60 E CB 1.584 31.345 29.700 0.103 0.000 1.151 60 E HN 0.197 nan 8.360 nan 0.000 0.412 61 S N -0.959 114.784 115.700 0.071 0.000 2.625 61 S HA 0.526 4.996 4.470 -0.000 0.000 0.271 61 S C 0.541 175.190 174.600 0.082 0.000 1.161 61 S CA -0.313 57.943 58.200 0.093 0.000 0.820 61 S CB 1.173 64.424 63.200 0.085 0.000 1.137 61 S HN 0.533 nan 8.310 nan 0.000 0.470 62 A N 1.099 123.968 122.820 0.081 0.000 1.917 62 A HA 0.119 4.439 4.320 -0.000 0.000 0.219 62 A C 2.298 179.906 177.584 0.039 0.000 1.182 62 A CA 2.490 54.558 52.037 0.052 0.000 0.633 62 A CB -1.707 17.297 19.000 0.006 0.000 0.819 62 A HN 1.547 nan 8.150 nan 0.000 0.448 63 A N 0.211 123.066 122.820 0.059 0.000 1.841 63 A HA -0.087 4.233 4.320 -0.000 0.000 0.214 63 A C 2.566 180.140 177.584 -0.016 0.000 1.195 63 A CA 2.596 54.643 52.037 0.017 0.000 0.611 63 A CB -1.247 17.784 19.000 0.050 0.000 0.835 63 A HN 1.132 nan 8.150 nan 0.000 0.443 64 S N 0.148 115.839 115.700 -0.014 0.000 2.365 64 S HA -0.283 4.187 4.470 -0.000 0.000 0.225 64 S C 2.059 176.576 174.600 -0.140 0.000 1.039 64 S CA 2.124 60.285 58.200 -0.065 0.000 1.033 64 S CB -0.787 62.382 63.200 -0.052 0.000 0.887 64 S HN 0.496 nan 8.310 nan 0.000 0.447 65 M N 1.612 121.146 119.600 -0.111 0.000 2.159 65 M HA -0.033 4.447 4.480 -0.000 0.000 0.263 65 M C 2.788 179.036 176.300 -0.087 0.000 1.063 65 M CA 1.482 56.686 55.300 -0.159 0.000 1.110 65 M CB -0.955 31.710 32.600 0.108 0.000 1.374 65 M HN 0.597 nan 8.290 nan 0.000 0.411 66 A N 0.625 123.423 122.820 -0.036 0.000 1.865 66 A HA -0.208 4.112 4.320 -0.000 0.000 0.217 66 A C 2.285 179.842 177.584 -0.045 0.000 1.191 66 A CA 2.587 54.610 52.037 -0.022 0.000 0.623 66 A CB -1.407 17.576 19.000 -0.028 0.000 0.826 66 A HN 0.563 nan 8.150 nan 0.000 0.444 67 T N -1.654 112.859 114.554 -0.067 0.000 2.833 67 T HA -0.187 4.163 4.350 -0.000 0.000 0.269 67 T C 1.717 176.368 174.700 -0.082 0.000 1.054 67 T CA 2.026 64.086 62.100 -0.066 0.000 1.135 67 T CB -0.272 68.557 68.868 -0.065 0.000 0.869 67 T HN 0.474 nan 8.240 nan 0.000 0.466 68 E N 1.653 121.766 120.200 -0.145 0.000 2.072 68 E HA 0.106 4.456 4.350 -0.000 0.000 0.191 68 E C 2.360 178.923 176.600 -0.062 0.000 0.985 68 E CA 1.475 57.772 56.400 -0.173 0.000 0.801 68 E CB -0.988 28.442 29.700 -0.450 0.000 0.750 68 E HN 0.622 nan 8.360 nan 0.000 0.452 69 A N -0.002 122.808 122.820 -0.017 0.000 1.908 69 A HA -0.220 4.100 4.320 -0.000 0.000 0.218 69 A C 2.572 180.171 177.584 0.026 0.000 1.181 69 A CA 1.616 53.685 52.037 0.053 0.000 0.627 69 A CB -1.088 17.955 19.000 0.073 0.000 0.818 69 A HN 0.518 nan 8.150 nan 0.000 0.445 70 C N -1.052 118.250 119.300 0.003 0.000 2.429 70 C HA -0.055 4.405 4.460 -0.000 0.000 0.277 70 C C 2.835 177.824 174.990 -0.001 0.000 1.262 70 C CA 0.832 59.850 59.018 0.001 0.000 1.733 70 C CB -1.210 26.522 27.740 -0.014 0.000 2.010 70 C HN 0.530 nan 8.230 nan 0.000 0.483 71 R N 1.248 121.742 120.500 -0.010 0.000 2.094 71 R HA -0.127 4.213 4.340 -0.000 0.000 0.239 71 R C 2.242 178.546 176.300 0.007 0.000 1.137 71 R CA 1.568 57.663 56.100 -0.007 0.000 0.943 71 R CB -0.763 29.527 30.300 -0.016 0.000 0.850 71 R HN 0.633 nan 8.270 nan 0.000 0.433 72 R N -0.006 120.505 120.500 0.018 0.000 2.066 72 R HA 0.003 4.343 4.340 -0.000 0.000 0.232 72 R C 2.362 178.676 176.300 0.025 0.000 1.131 72 R CA 1.341 57.458 56.100 0.028 0.000 0.955 72 R CB -0.561 29.767 30.300 0.047 0.000 0.851 72 R HN 0.226 nan 8.270 nan 0.000 0.432 73 A N 1.419 124.254 122.820 0.026 0.000 1.948 73 A HA -0.181 4.139 4.320 -0.000 0.000 0.220 73 A C 2.063 179.659 177.584 0.020 0.000 1.177 73 A CA 1.225 53.277 52.037 0.026 0.000 0.636 73 A CB -0.446 18.573 19.000 0.031 0.000 0.815 73 A HN 0.120 nan 8.150 nan 0.000 0.449 74 L N -0.214 121.018 121.223 0.014 0.000 1.976 74 L HA -0.123 4.217 4.340 -0.000 0.000 0.209 74 L C 2.883 179.760 176.870 0.011 0.000 1.071 74 L CA 2.375 57.221 54.840 0.010 0.000 0.746 74 L CB -1.219 40.842 42.059 0.004 0.000 0.890 74 L HN 0.474 nan 8.230 nan 0.000 0.432 75 S N -0.483 115.224 115.700 0.011 0.000 2.374 75 S HA -0.250 4.220 4.470 -0.000 0.000 0.227 75 S C 1.768 176.376 174.600 0.013 0.000 1.037 75 S CA 1.994 60.201 58.200 0.012 0.000 1.024 75 S CB -0.507 62.700 63.200 0.013 0.000 0.861 75 S HN 0.639 nan 8.310 nan 0.000 0.456 76 N N 0.829 119.539 118.700 0.016 0.000 2.289 76 N HA 0.001 4.741 4.740 -0.000 0.000 0.184 76 N C 1.674 177.194 175.510 0.017 0.000 1.016 76 N CA 0.890 53.950 53.050 0.017 0.000 0.872 76 N CB -0.234 38.265 38.487 0.019 0.000 0.973 76 N HN 0.541 nan 8.380 nan 0.000 0.433 77 A N 0.660 123.490 122.820 0.017 0.000 2.251 77 A HA 0.323 4.643 4.320 -0.000 0.000 0.209 77 A C 1.414 179.007 177.584 0.014 0.000 1.187 77 A CA 0.480 52.528 52.037 0.017 0.000 0.823 77 A CB -0.236 18.775 19.000 0.018 0.000 0.846 77 A HN 0.270 nan 8.150 nan 0.000 0.486 78 G N -0.555 108.253 108.800 0.012 0.000 2.295 78 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.287 78 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.287 78 G C -0.134 174.771 174.900 0.008 0.000 1.055 78 G CA 0.751 45.857 45.100 0.010 0.000 0.922 78 G HN 0.490 nan 8.290 nan 0.000 0.503 79 L N -0.812 120.415 121.223 0.007 0.000 2.279 79 L HA 0.847 5.187 4.340 -0.000 0.000 0.262 79 L C 0.477 177.349 176.870 0.002 0.000 1.019 79 L CA -0.989 53.854 54.840 0.005 0.000 0.823 79 L CB 2.207 44.269 42.059 0.005 0.000 1.358 79 L HN 0.220 nan 8.230 nan 0.000 0.432 80 S N -0.587 115.113 115.700 0.000 0.000 2.578 80 S HA 0.573 5.043 4.470 -0.000 0.000 0.301 80 S C 0.781 175.378 174.600 -0.004 0.000 1.091 80 S CA 0.046 58.245 58.200 -0.002 0.000 1.032 80 S CB 1.832 65.031 63.200 -0.002 0.000 1.064 80 S HN 0.682 nan 8.310 nan 0.000 0.508 81 A N 2.930 125.746 122.820 -0.006 0.000 2.131 81 A HA 0.104 4.424 4.320 -0.000 0.000 0.220 81 A C 2.045 179.623 177.584 -0.010 0.000 1.158 81 A CA 1.806 53.837 52.037 -0.010 0.000 0.665 81 A CB -1.043 17.949 19.000 -0.012 0.000 0.795 81 A HN 1.152 nan 8.150 nan 0.000 0.460 82 A N -0.569 122.247 122.820 -0.007 0.000 2.119 82 A HA -0.052 4.268 4.320 -0.000 0.000 0.216 82 A C 1.532 179.113 177.584 -0.006 0.000 1.152 82 A CA 1.277 53.309 52.037 -0.007 0.000 0.708 82 A CB -0.213 18.784 19.000 -0.005 0.000 0.805 82 A HN 0.492 nan 8.150 nan 0.000 0.460 83 D N -0.639 119.758 120.400 -0.006 0.000 2.348 83 D HA 0.088 4.728 4.640 -0.000 0.000 0.211 83 D C -0.248 176.048 176.300 -0.007 0.000 0.998 83 D CA 0.315 54.312 54.000 -0.005 0.000 0.873 83 D CB 0.202 41.000 40.800 -0.003 0.000 0.925 83 D HN 0.299 nan 8.370 nan 0.000 0.524 84 I N 1.877 122.441 120.570 -0.010 0.000 2.395 84 I HA -0.008 4.162 4.170 -0.000 0.000 0.289 84 I C 1.211 177.318 176.117 -0.016 0.000 1.023 84 I CA -0.069 61.222 61.300 -0.015 0.000 1.350 84 I CB 1.240 39.229 38.000 -0.019 0.000 1.409 84 I HN -0.249 nan 8.210 nan 0.000 0.507 85 D N 4.120 124.509 120.400 -0.017 0.000 2.327 85 D HA 0.226 4.866 4.640 -0.000 0.000 0.205 85 D C 0.748 177.035 176.300 -0.021 0.000 0.989 85 D CA 0.493 54.484 54.000 -0.015 0.000 0.873 85 D CB 0.738 41.532 40.800 -0.010 0.000 0.955 85 D HN 0.648 nan 8.370 nan 0.000 0.515 86 G N -0.174 108.605 108.800 -0.035 0.000 2.632 86 G HA2 0.442 4.402 3.960 -0.000 0.000 0.292 86 G HA3 0.442 4.402 3.960 -0.000 0.000 0.292 86 G C -2.029 172.818 174.900 -0.089 0.000 1.465 86 G CA -0.472 44.594 45.100 -0.056 0.000 0.824 86 G HN 0.004 nan 8.290 nan 0.000 0.509 87 V N 1.067 120.901 119.914 -0.134 0.000 2.686 87 V HA 0.778 4.898 4.120 -0.000 0.000 0.306 87 V C -1.092 174.824 176.094 -0.297 0.000 1.065 87 V CA -0.894 61.307 62.300 -0.164 0.000 0.894 87 V CB 1.520 33.272 31.823 -0.118 0.000 1.004 87 V HN 0.669 nan 8.190 nan 0.000 0.424 88 I N 6.584 126.967 120.570 -0.311 0.000 2.389 88 I HA 0.504 4.674 4.170 -0.000 0.000 0.288 88 I C -0.707 175.268 176.117 -0.238 0.000 0.999 88 I CA -0.894 60.132 61.300 -0.457 0.000 1.129 88 I CB 2.063 39.773 38.000 -0.485 0.000 1.288 88 I HN 0.304 nan 8.210 nan 0.000 0.444 89 V N 5.053 124.840 119.914 -0.212 0.000 2.347 89 V HA 0.357 4.477 4.120 -0.000 0.000 0.280 89 V C 0.086 176.151 176.094 -0.048 0.000 1.021 89 V CA -0.446 61.793 62.300 -0.101 0.000 0.847 89 V CB 1.727 33.481 31.823 -0.114 0.000 0.990 89 V HN 0.805 nan 8.190 nan 0.000 0.444 90 T N 1.514 116.075 114.554 0.012 0.000 2.771 90 T HA 0.720 5.070 4.350 -0.000 0.000 0.281 90 T C -0.193 174.534 174.700 0.045 0.000 0.982 90 T CA -0.606 61.524 62.100 0.051 0.000 0.978 90 T CB 1.728 70.664 68.868 0.114 0.000 0.930 90 T HN 0.708 nan 8.240 nan 0.000 0.447 91 T N 1.160 115.727 114.554 0.021 0.000 2.749 91 T HA 0.424 4.774 4.350 -0.000 0.000 0.310 91 T C -0.894 173.795 174.700 -0.019 0.000 1.496 91 T CA -0.780 61.320 62.100 -0.000 0.000 1.006 91 T CB 1.356 70.206 68.868 -0.029 0.000 1.457 91 T HN 0.545 nan 8.240 nan 0.000 0.497 92 N N 0.738 119.407 118.700 -0.051 0.000 2.167 92 N HA 0.137 4.877 4.740 -0.000 0.000 0.234 92 N C -0.123 175.301 175.510 -0.142 0.000 1.312 92 N CA 0.166 53.175 53.050 -0.068 0.000 0.861 92 N CB 1.284 39.735 38.487 -0.060 0.000 1.217 92 N HN 0.752 nan 8.380 nan 0.000 0.504 93 T N -2.549 111.865 114.554 -0.234 0.000 3.633 93 T HA 0.116 4.466 4.350 -0.000 0.000 0.278 93 T C -0.494 173.651 174.700 -0.925 0.000 0.991 93 T CA -0.387 61.361 62.100 -0.587 0.000 1.036 93 T CB -0.457 68.232 68.868 -0.299 0.000 1.148 93 T HN 0.091 nan 8.240 nan 0.000 0.501 94 H N 1.183 119.841 119.070 -0.686 0.000 2.724 94 H HA 0.300 4.856 4.556 -0.000 0.000 0.278 94 H C -0.604 174.422 175.328 -0.503 0.000 1.159 94 H CA -0.948 54.803 56.048 -0.494 0.000 1.254 94 H CB 0.080 29.706 29.762 -0.227 0.000 1.412 94 H HN 0.373 nan 8.280 nan 0.000 0.488 95 F N 4.741 124.497 119.950 -0.322 0.000 2.712 95 F HA 0.031 4.558 4.527 -0.000 0.000 0.297 95 F C -0.220 175.325 175.800 -0.424 0.000 1.278 95 F CA -0.057 57.734 58.000 -0.349 0.000 1.441 95 F CB -0.202 38.597 39.000 -0.334 0.000 1.063 95 F HN 0.270 nan 8.300 nan 0.000 0.511 96 L N 0.579 121.564 121.223 -0.397 0.000 2.381 96 L HA 0.322 4.662 4.340 -0.000 0.000 0.274 96 L C 0.901 177.721 176.870 -0.083 0.000 0.988 96 L CA -0.584 54.104 54.840 -0.254 0.000 0.824 96 L CB 1.883 43.761 42.059 -0.302 0.000 1.263 96 L HN -0.008 nan 8.230 nan 0.000 0.410 97 Q N 0.730 120.504 119.800 -0.044 0.000 2.291 97 Q HA 0.055 4.395 4.340 -0.000 0.000 0.205 97 Q C 0.286 176.311 176.000 0.041 0.000 0.970 97 Q CA 0.595 56.407 55.803 0.015 0.000 0.876 97 Q CB 0.336 29.084 28.738 0.015 0.000 0.935 97 Q HN 0.693 nan 8.270 nan 0.000 0.455 98 T N 0.309 114.887 114.554 0.040 0.000 3.033 98 T HA 0.301 4.651 4.350 -0.000 0.000 0.362 98 T C -2.860 171.873 174.700 0.056 0.000 1.723 98 T CA -1.110 61.025 62.100 0.058 0.000 1.110 98 T CB 1.668 70.554 68.868 0.030 0.000 1.515 98 T HN -0.112 nan 8.240 nan 0.000 0.484 99 P HA 0.512 nan 4.420 nan 0.000 0.276 99 P C -2.822 174.549 177.300 0.119 0.000 1.252 99 P CA -1.340 61.805 63.100 0.075 0.000 0.802 99 P CB -0.364 31.365 31.700 0.048 0.000 1.035 100 P HA 0.083 nan 4.420 nan 0.000 0.272 100 P C 0.458 177.583 177.300 -0.293 0.000 1.240 100 P CA -0.074 62.958 63.100 -0.113 0.000 0.791 100 P CB 0.175 31.845 31.700 -0.049 0.000 0.978 101 A N 1.169 123.625 122.820 -0.607 0.000 1.970 101 A HA 0.067 4.387 4.320 -0.000 0.000 0.216 101 A C 2.068 179.520 177.584 -0.219 0.000 1.170 101 A CA 1.523 53.252 52.037 -0.512 0.000 0.645 101 A CB -1.602 17.030 19.000 -0.614 0.000 0.816 101 A HN 0.533 nan 8.150 nan 0.000 0.447 102 A N 1.271 123.984 122.820 -0.178 0.000 1.863 102 A HA -0.178 4.142 4.320 -0.000 0.000 0.218 102 A C 0.489 178.022 177.584 -0.085 0.000 1.233 102 A CA 2.176 54.139 52.037 -0.123 0.000 0.655 102 A CB -1.926 17.004 19.000 -0.117 0.000 0.839 102 A HN 0.483 nan 8.150 nan 0.000 0.454 103 P HA -0.209 nan 4.420 nan 0.000 0.216 103 P C 1.677 178.955 177.300 -0.037 0.000 1.150 103 P CA 1.874 64.952 63.100 -0.037 0.000 0.843 103 P CB -0.306 31.383 31.700 -0.019 0.000 0.787 104 M N -0.510 119.065 119.600 -0.042 0.000 2.086 104 M HA -0.104 4.376 4.480 -0.000 0.000 0.261 104 M C 2.417 178.696 176.300 -0.036 0.000 1.067 104 M CA 1.579 56.861 55.300 -0.029 0.000 1.116 104 M CB -1.041 31.549 32.600 -0.017 0.000 1.348 104 M HN -0.169 nan 8.290 nan 0.000 0.407 105 V N 0.336 120.218 119.914 -0.052 0.000 2.490 105 V HA -0.189 3.931 4.120 -0.000 0.000 0.250 105 V C 2.244 178.311 176.094 -0.045 0.000 1.061 105 V CA 2.032 64.301 62.300 -0.051 0.000 1.064 105 V CB -0.594 31.191 31.823 -0.063 0.000 0.670 105 V HN 0.415 nan 8.190 nan 0.000 0.461 106 A N 0.388 123.180 122.820 -0.046 0.000 1.841 106 A HA 0.026 4.346 4.320 -0.000 0.000 0.214 106 A C 2.528 180.095 177.584 -0.029 0.000 1.195 106 A CA 2.151 54.165 52.037 -0.039 0.000 0.611 106 A CB -1.341 17.635 19.000 -0.040 0.000 0.835 106 A HN 0.934 nan 8.150 nan 0.000 0.443 107 A N -0.879 121.926 122.820 -0.025 0.000 1.940 107 A HA -0.145 4.175 4.320 -0.000 0.000 0.219 107 A C 2.475 180.047 177.584 -0.019 0.000 1.176 107 A CA 2.293 54.319 52.037 -0.019 0.000 0.631 107 A CB -0.983 18.008 19.000 -0.015 0.000 0.814 107 A HN 0.562 nan 8.150 nan 0.000 0.446 108 S N -0.913 114.773 115.700 -0.023 0.000 2.419 108 S HA -0.002 4.468 4.470 -0.000 0.000 0.233 108 S C 1.679 176.264 174.600 -0.025 0.000 1.016 108 S CA 1.135 59.321 58.200 -0.024 0.000 0.974 108 S CB -0.366 62.817 63.200 -0.029 0.000 0.786 108 S HN 0.512 nan 8.310 nan 0.000 0.492 109 L N -0.228 120.979 121.223 -0.026 0.000 2.509 109 L HA 0.245 4.585 4.340 -0.000 0.000 0.222 109 L C 1.919 178.778 176.870 -0.019 0.000 1.123 109 L CA 0.696 55.521 54.840 -0.024 0.000 0.856 109 L CB -0.155 41.888 42.059 -0.026 0.000 0.985 109 L HN 0.598 nan 8.230 nan 0.000 0.456 110 G N -0.330 108.459 108.800 -0.017 0.000 2.259 110 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.217 110 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.217 110 G C 0.678 175.570 174.900 -0.013 0.000 1.001 110 G CA -0.002 45.090 45.100 -0.014 0.000 0.627 110 G HN 0.347 nan 8.290 nan 0.000 0.501 111 A N 0.868 123.678 122.820 -0.016 0.000 2.929 111 A HA 0.585 4.905 4.320 -0.000 0.000 0.279 111 A C 1.583 179.157 177.584 -0.017 0.000 1.418 111 A CA 1.114 53.142 52.037 -0.016 0.000 1.035 111 A CB -0.512 18.476 19.000 -0.018 0.000 1.047 111 A HN 0.538 nan 8.150 nan 0.000 0.609 112 K N -0.339 120.053 120.400 -0.015 0.000 2.242 112 K HA -0.209 4.111 4.320 -0.000 0.000 0.206 112 K C 1.590 178.183 176.600 -0.012 0.000 1.045 112 K CA 1.701 57.980 56.287 -0.014 0.000 0.930 112 K CB -0.069 32.424 32.500 -0.011 0.000 0.726 112 K HN 0.494 nan 8.250 nan 0.000 0.462 113 G N 1.379 110.173 108.800 -0.010 0.000 3.020 113 G HA2 0.130 4.090 3.960 -0.000 0.000 0.217 113 G HA3 0.130 4.090 3.960 -0.000 0.000 0.217 113 G C 0.595 175.491 174.900 -0.006 0.000 1.144 113 G CA -0.389 44.707 45.100 -0.007 0.000 0.760 113 G HN 0.333 nan 8.290 nan 0.000 0.548 114 I N 0.260 120.823 120.570 -0.011 0.000 2.813 114 I HA 0.422 4.592 4.170 -0.000 0.000 0.287 114 I C 0.657 176.768 176.117 -0.010 0.000 1.196 114 I CA -1.176 60.117 61.300 -0.012 0.000 1.421 114 I CB 0.589 38.577 38.000 -0.020 0.000 1.365 114 I HN -0.026 nan 8.210 nan 0.000 0.591 115 L N 4.226 125.448 121.223 -0.001 0.000 2.482 115 L HA 0.835 5.175 4.340 -0.000 0.000 0.273 115 L C 0.296 177.161 176.870 -0.009 0.000 1.228 115 L CA 0.539 55.388 54.840 0.016 0.000 0.827 115 L CB -0.248 41.833 42.059 0.038 0.000 1.099 115 L HN 1.023 nan 8.230 nan 0.000 0.494 116 G N 1.181 109.993 108.800 0.021 0.000 2.387 116 G HA2 0.581 4.541 3.960 -0.000 0.000 0.294 116 G HA3 0.581 4.541 3.960 -0.000 0.000 0.294 116 G C -1.539 173.392 174.900 0.052 0.000 1.509 116 G CA -0.292 44.762 45.100 -0.077 0.000 0.806 116 G HN 1.372 nan 8.290 nan 0.000 0.546 117 F N -1.514 118.409 119.950 -0.045 0.000 2.807 117 F HA 0.707 5.234 4.527 -0.000 0.000 0.316 117 F C -1.767 173.995 175.800 -0.063 0.000 1.162 117 F CA -1.402 56.566 58.000 -0.054 0.000 0.910 117 F CB 1.034 40.007 39.000 -0.044 0.000 1.314 117 F HN 0.362 nan 8.300 nan 0.000 0.454 118 D N 2.530 123.073 120.400 0.239 0.000 2.177 118 D HA 0.413 5.053 4.640 -0.000 0.000 0.247 118 D C -1.070 175.384 176.300 0.257 0.000 1.063 118 D CA -0.094 53.971 54.000 0.108 0.000 0.867 118 D CB 2.147 42.947 40.800 -0.001 0.000 1.168 118 D HN 0.517 nan 8.370 nan 0.000 0.445 119 L N 1.519 122.838 121.223 0.160 0.000 2.322 119 L HA 0.437 4.777 4.340 -0.000 0.000 0.281 119 L C -0.836 176.070 176.870 0.061 0.000 1.014 119 L CA -0.415 54.523 54.840 0.163 0.000 0.815 119 L CB 1.120 43.285 42.059 0.176 0.000 1.247 119 L HN 0.194 nan 8.230 nan 0.000 0.421 120 S N 4.771 120.478 115.700 0.012 0.000 2.664 120 S HA 0.784 5.254 4.470 -0.000 0.000 0.262 120 S C 0.088 174.652 174.600 -0.059 0.000 1.229 120 S CA -0.440 57.753 58.200 -0.011 0.000 1.151 120 S CB 1.314 64.506 63.200 -0.013 0.000 1.054 120 S HN 0.863 nan 8.310 nan 0.000 0.483 121 A N 2.498 125.297 122.820 -0.035 0.000 2.624 121 A HA 0.988 5.308 4.320 -0.000 0.000 0.267 121 A C 1.072 178.673 177.584 0.029 0.000 1.282 121 A CA -0.257 51.743 52.037 -0.061 0.000 0.934 121 A CB -0.402 18.596 19.000 -0.002 0.000 1.510 121 A HN 0.695 nan 8.150 nan 0.000 0.477 122 G N -1.048 107.795 108.800 0.072 0.000 2.751 122 G HA2 0.066 4.026 3.960 -0.000 0.000 0.142 122 G HA3 0.066 4.026 3.960 -0.000 0.000 0.142 122 G C 0.945 175.892 174.900 0.079 0.000 1.783 122 G CA 1.037 46.170 45.100 0.056 0.000 1.018 122 G HN 0.823 nan 8.290 nan 0.000 0.474 123 C N 0.749 120.085 119.300 0.061 0.000 2.618 123 C HA 0.479 4.939 4.460 -0.000 0.000 0.264 123 C C 2.705 177.816 174.990 0.200 0.000 1.334 123 C CA 0.014 59.090 59.018 0.097 0.000 1.731 123 C CB -0.948 26.695 27.740 -0.162 0.000 1.852 123 C HN 0.606 nan 8.230 nan 0.000 0.566 124 A N 0.842 123.782 122.820 0.200 0.000 2.327 124 A HA 0.413 4.733 4.320 -0.000 0.000 0.228 124 A C 2.058 179.857 177.584 0.358 0.000 1.275 124 A CA 0.806 53.020 52.037 0.295 0.000 0.875 124 A CB -0.626 18.567 19.000 0.322 0.000 0.925 124 A HN 0.513 nan 8.150 nan 0.000 0.493 125 G N -0.074 108.902 108.800 0.294 0.000 2.446 125 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.217 125 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.217 125 G C 1.308 176.379 174.900 0.285 0.000 1.168 125 G CA 1.269 46.531 45.100 0.269 0.000 0.771 125 G HN 0.519 nan 8.290 nan 0.000 0.551 126 F N 2.353 122.389 119.950 0.143 0.000 2.043 126 F HA -0.067 4.460 4.527 -0.000 0.000 0.297 126 F C 2.698 178.557 175.800 0.098 0.000 1.121 126 F CA 1.998 60.058 58.000 0.100 0.000 1.199 126 F CB -0.706 38.335 39.000 0.069 0.000 0.968 126 F HN 0.136 nan 8.300 nan 0.000 0.478 127 G N -1.292 107.581 108.800 0.122 0.000 2.505 127 G HA2 -0.356 3.604 3.960 -0.000 0.000 0.220 127 G HA3 -0.356 3.604 3.960 -0.000 0.000 0.220 127 G C 1.576 176.394 174.900 -0.137 0.000 1.145 127 G CA 1.346 46.417 45.100 -0.049 0.000 0.761 127 G HN 0.513 nan 8.290 nan 0.000 0.571 128 Y N 0.951 121.231 120.300 -0.034 0.000 2.200 128 Y HA 0.052 4.602 4.550 -0.000 0.000 0.290 128 Y C 3.171 179.029 175.900 -0.069 0.000 1.137 128 Y CA 0.911 58.990 58.100 -0.034 0.000 1.163 128 Y CB -0.088 38.372 38.460 0.001 0.000 0.988 128 Y HN 0.282 nan 8.280 nan 0.000 0.518 129 A N -0.344 122.501 122.820 0.041 0.000 1.898 129 A HA -0.167 4.153 4.320 -0.000 0.000 0.216 129 A C 2.080 179.550 177.584 -0.190 0.000 1.181 129 A CA 1.493 53.492 52.037 -0.063 0.000 0.620 129 A CB -0.974 17.968 19.000 -0.096 0.000 0.819 129 A HN 0.429 nan 8.150 nan 0.000 0.442 130 L N 0.248 121.229 121.223 -0.404 0.000 2.083 130 L HA 0.003 4.343 4.340 -0.000 0.000 0.209 130 L C 2.282 179.046 176.870 -0.176 0.000 1.083 130 L CA 2.282 56.887 54.840 -0.391 0.000 0.752 130 L CB -1.071 40.614 42.059 -0.623 0.000 0.899 130 L HN 0.278 nan 8.230 nan 0.000 0.433 131 G N -1.108 107.616 108.800 -0.126 0.000 2.402 131 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.216 131 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.216 131 G C 1.572 176.468 174.900 -0.007 0.000 1.162 131 G CA 0.694 45.763 45.100 -0.051 0.000 0.777 131 G HN 0.619 nan 8.290 nan 0.000 0.539 132 A N 1.088 123.921 122.820 0.022 0.000 1.929 132 A HA 0.373 4.693 4.320 -0.000 0.000 0.216 132 A C 2.786 180.390 177.584 0.034 0.000 1.176 132 A CA 1.972 54.047 52.037 0.063 0.000 0.628 132 A CB -0.681 18.401 19.000 0.137 0.000 0.816 132 A HN 0.701 nan 8.150 nan 0.000 0.444 133 A N 0.015 122.825 122.820 -0.016 0.000 1.902 133 A HA 0.139 4.459 4.320 -0.000 0.000 0.217 133 A C 2.482 180.055 177.584 -0.018 0.000 1.181 133 A CA 2.105 54.122 52.037 -0.034 0.000 0.623 133 A CB -0.954 18.001 19.000 -0.076 0.000 0.818 133 A HN 1.015 nan 8.150 nan 0.000 0.443 134 A N -0.272 122.535 122.820 -0.022 0.000 1.930 134 A HA -0.130 4.190 4.320 -0.000 0.000 0.217 134 A C 1.765 179.350 177.584 0.002 0.000 1.175 134 A CA 1.848 53.879 52.037 -0.010 0.000 0.627 134 A CB -0.548 18.445 19.000 -0.012 0.000 0.815 134 A HN 0.427 nan 8.150 nan 0.000 0.443 135 D N -0.915 119.491 120.400 0.009 0.000 2.144 135 D HA -0.131 4.509 4.640 -0.000 0.000 0.199 135 D C 1.868 178.180 176.300 0.020 0.000 0.984 135 D CA 1.307 55.318 54.000 0.017 0.000 0.834 135 D CB -0.258 40.558 40.800 0.027 0.000 0.955 135 D HN 0.505 nan 8.370 nan 0.000 0.465 136 M N -0.302 119.313 119.600 0.026 0.000 2.236 136 M HA -0.031 4.448 4.480 -0.000 0.000 0.266 136 M C 1.761 178.071 176.300 0.016 0.000 1.070 136 M CA 0.999 56.317 55.300 0.029 0.000 1.137 136 M CB 0.174 32.801 32.600 0.045 0.000 1.378 136 M HN -0.059 nan 8.290 nan 0.000 0.426 137 I N -0.293 120.282 120.570 0.008 0.000 2.353 137 I HA -0.256 3.914 4.170 -0.000 0.000 0.248 137 I C 2.269 178.388 176.117 0.003 0.000 1.119 137 I CA 1.066 62.368 61.300 0.003 0.000 1.417 137 I CB -0.383 37.616 38.000 -0.002 0.000 1.078 137 I HN 0.277 nan 8.210 nan 0.000 0.421 138 R N 0.599 121.101 120.500 0.004 0.000 2.148 138 R HA -0.036 4.304 4.340 -0.000 0.000 0.223 138 R C 2.260 178.563 176.300 0.004 0.000 1.088 138 R CA 1.168 57.270 56.100 0.003 0.000 0.985 138 R CB -0.459 29.844 30.300 0.005 0.000 0.880 138 R HN 0.396 nan 8.270 nan 0.000 0.451 139 G N -0.337 108.468 108.800 0.007 0.000 2.650 139 G HA2 0.037 3.997 3.960 -0.000 0.000 0.214 139 G HA3 0.037 3.997 3.960 -0.000 0.000 0.214 139 G C 0.917 175.820 174.900 0.005 0.000 1.136 139 G CA 0.584 45.688 45.100 0.007 0.000 0.789 139 G HN 0.467 nan 8.290 nan 0.000 0.536 140 G N -1.274 107.528 108.800 0.004 0.000 2.141 140 G HA2 -0.101 3.859 3.960 -0.000 0.000 0.231 140 G HA3 -0.101 3.859 3.960 -0.000 0.000 0.231 140 G C 1.118 176.021 174.900 0.005 0.000 0.984 140 G CA 0.440 45.542 45.100 0.003 0.000 0.660 140 G HN 1.060 nan 8.290 nan 0.000 0.525 141 G N -0.652 108.153 108.800 0.009 0.000 2.813 141 G HA2 0.673 4.633 3.960 -0.000 0.000 0.209 141 G HA3 0.673 4.633 3.960 -0.000 0.000 0.209 141 G C 0.568 175.476 174.900 0.012 0.000 1.150 141 G CA 1.869 46.977 45.100 0.014 0.000 0.785 141 G HN 1.978 nan 8.290 nan 0.000 0.535 142 A N -2.410 120.414 122.820 0.006 0.000 2.549 142 A HA 0.709 5.029 4.320 -0.000 0.000 0.291 142 A C 0.165 177.748 177.584 -0.002 0.000 1.034 142 A CA 0.390 52.428 52.037 0.001 0.000 0.655 142 A CB 0.027 19.026 19.000 -0.000 0.000 1.299 142 A HN 0.893 nan 8.150 nan 0.000 0.427 143 A N -0.313 122.504 122.820 -0.005 0.000 1.999 143 A HA 0.615 4.934 4.320 -0.000 0.000 0.200 143 A C 0.764 178.345 177.584 -0.006 0.000 1.363 143 A CA 1.613 53.647 52.037 -0.005 0.000 0.844 143 A CB 0.137 19.134 19.000 -0.005 0.000 0.954 143 A HN 1.232 nan 8.150 nan 0.000 0.481 144 T N 0.730 115.279 114.554 -0.008 0.000 2.841 144 T HA 0.673 5.023 4.350 -0.000 0.000 0.285 144 T C -0.651 174.040 174.700 -0.015 0.000 0.991 144 T CA -0.105 61.990 62.100 -0.008 0.000 0.966 144 T CB 1.349 70.213 68.868 -0.005 0.000 0.962 144 T HN 0.266 nan 8.240 nan 0.000 0.438 145 M N 2.556 122.144 119.600 -0.019 0.000 2.691 145 M HA 0.593 5.073 4.480 -0.000 0.000 0.293 145 M C -1.379 174.904 176.300 -0.029 0.000 1.259 145 M CA -0.979 54.301 55.300 -0.034 0.000 0.827 145 M CB 2.385 34.955 32.600 -0.049 0.000 1.753 145 M HN 0.327 nan 8.290 nan 0.000 0.465 146 L N 1.047 122.244 121.223 -0.044 0.000 2.334 146 L HA 0.742 5.082 4.340 -0.000 0.000 0.276 146 L C -1.240 175.602 176.870 -0.046 0.000 1.014 146 L CA -0.890 53.933 54.840 -0.028 0.000 0.815 146 L CB 2.132 44.172 42.059 -0.030 0.000 1.268 146 L HN 0.350 nan 8.230 nan 0.000 0.428 147 V N 3.600 123.514 119.914 -0.000 0.000 2.525 147 V HA 0.483 4.602 4.120 -0.000 0.000 0.299 147 V C -0.602 175.557 176.094 0.109 0.000 1.034 147 V CA -0.597 61.704 62.300 0.002 0.000 0.863 147 V CB 2.139 33.937 31.823 -0.042 0.000 0.999 147 V HN 0.405 nan 8.190 nan 0.000 0.423 148 V N 2.992 122.953 119.914 0.078 0.000 2.588 148 V HA 0.820 4.940 4.120 -0.000 0.000 0.304 148 V C 0.529 176.697 176.094 0.124 0.000 1.042 148 V CA -0.530 61.832 62.300 0.103 0.000 0.877 148 V CB 2.027 33.870 31.823 0.034 0.000 0.996 148 V HN 0.913 nan 8.190 nan 0.000 0.425 149 G N 2.241 111.123 108.800 0.138 0.000 2.335 149 G HA2 0.704 4.664 3.960 -0.000 0.000 0.316 149 G HA3 0.704 4.664 3.960 -0.000 0.000 0.316 149 G C -0.324 174.615 174.900 0.065 0.000 1.129 149 G CA -0.324 44.846 45.100 0.117 0.000 0.899 149 G HN 0.841 nan 8.290 nan 0.000 0.448 150 T N -0.318 114.270 114.554 0.057 0.000 2.916 150 T HA 0.745 5.095 4.350 -0.000 0.000 0.305 150 T C -1.336 173.389 174.700 0.042 0.000 1.119 150 T CA -0.992 61.140 62.100 0.053 0.000 1.008 150 T CB 2.857 71.749 68.868 0.039 0.000 1.129 150 T HN 0.405 nan 8.240 nan 0.000 0.480 151 E N 1.071 121.305 120.200 0.056 0.000 2.321 151 E HA 0.317 4.667 4.350 -0.000 0.000 0.281 151 E C -1.388 175.254 176.600 0.070 0.000 0.910 151 E CA -0.704 55.721 56.400 0.041 0.000 0.770 151 E CB 2.973 32.704 29.700 0.051 0.000 1.225 151 E HN 0.716 nan 8.360 nan 0.000 0.417 152 K N 3.904 124.346 120.400 0.070 0.000 2.679 152 K HA 0.331 4.651 4.320 -0.000 0.000 0.188 152 K C 0.368 177.057 176.600 0.148 0.000 1.055 152 K CA -0.064 56.293 56.287 0.116 0.000 1.006 152 K CB 0.146 32.750 32.500 0.173 0.000 1.317 152 K HN 0.408 nan 8.250 nan 0.000 0.584 153 L N 0.852 122.112 121.223 0.063 0.000 2.341 153 L HA -0.096 4.244 4.340 -0.000 0.000 0.214 153 L C 2.130 178.977 176.870 -0.038 0.000 1.115 153 L CA 0.641 55.497 54.840 0.027 0.000 0.820 153 L CB -0.097 41.941 42.059 -0.036 0.000 0.944 153 L HN 0.526 nan 8.230 nan 0.000 0.452 154 S N 0.528 116.098 115.700 -0.216 0.000 2.381 154 S HA -0.170 4.300 4.470 -0.000 0.000 0.230 154 S C -0.498 173.957 174.600 -0.241 0.000 1.052 154 S CA 1.309 59.198 58.200 -0.518 0.000 1.068 154 S CB -2.110 60.346 63.200 -1.240 0.000 0.918 154 S HN 0.261 nan 8.310 nan 0.000 0.448 155 P HA -0.011 nan 4.420 nan 0.000 0.225 155 P C 1.499 178.752 177.300 -0.078 0.000 1.148 155 P CA 1.636 64.653 63.100 -0.139 0.000 0.779 155 P CB -0.389 31.160 31.700 -0.251 0.000 0.780 156 T N -4.654 109.902 114.554 0.003 0.000 3.086 156 T HA 0.186 4.536 4.350 -0.000 0.000 0.250 156 T C 0.621 175.488 174.700 0.279 0.000 1.074 156 T CA -0.094 62.047 62.100 0.069 0.000 0.988 156 T CB -0.602 68.317 68.868 0.085 0.000 0.988 156 T HN -0.070 nan 8.240 nan 0.000 0.530 157 I N 2.763 123.479 120.570 0.244 0.000 2.395 157 I HA 0.300 4.470 4.170 -0.000 0.000 0.289 157 I C -0.235 175.972 176.117 0.150 0.000 1.023 157 I CA -0.695 60.739 61.300 0.224 0.000 1.350 157 I CB 0.971 39.049 38.000 0.130 0.000 1.409 157 I HN 0.117 nan 8.210 nan 0.000 0.507 158 D N 7.242 127.487 120.400 -0.259 0.000 2.380 158 D HA 0.137 4.777 4.640 -0.000 0.000 0.230 158 D C 0.947 177.058 176.300 -0.316 0.000 1.154 158 D CA -0.399 53.071 54.000 -0.883 0.000 0.859 158 D CB 0.940 40.924 40.800 -1.360 0.000 1.045 158 D HN 0.322 nan 8.370 nan 0.000 0.495 159 M N 3.149 122.612 119.600 -0.228 0.000 2.521 159 M HA -0.169 4.311 4.480 -0.000 0.000 0.260 159 M C 0.256 176.287 176.300 -0.449 0.000 1.068 159 M CA 1.151 56.260 55.300 -0.320 0.000 1.060 159 M CB -0.697 31.582 32.600 -0.534 0.000 1.398 159 M HN 0.587 nan 8.290 nan 0.000 0.473 160 Y N -1.591 118.634 120.300 -0.126 0.000 2.442 160 Y HA 0.156 4.705 4.550 -0.000 0.000 0.250 160 Y C 0.821 176.703 175.900 -0.031 0.000 1.113 160 Y CA -0.996 57.079 58.100 -0.041 0.000 1.273 160 Y CB 0.190 38.623 38.460 -0.045 0.000 1.138 160 Y HN 0.064 nan 8.280 nan 0.000 0.522 161 D N 2.017 122.437 120.400 0.033 0.000 2.402 161 D HA -0.024 4.616 4.640 -0.000 0.000 0.235 161 D C 0.264 176.606 176.300 0.069 0.000 1.226 161 D CA -0.094 53.924 54.000 0.030 0.000 0.918 161 D CB 0.387 41.165 40.800 -0.036 0.000 1.043 161 D HN 0.034 nan 8.370 nan 0.000 0.506 162 R N 3.182 123.772 120.500 0.150 0.000 4.154 162 R HA 0.253 4.593 4.340 -0.000 0.000 0.186 162 R C 0.367 176.876 176.300 0.348 0.000 1.750 162 R CA 0.127 56.399 56.100 0.286 0.000 1.431 162 R CB -0.684 29.779 30.300 0.272 0.000 1.383 162 R HN 0.585 nan 8.270 nan 0.000 0.788 163 G N 1.740 110.639 108.800 0.164 0.000 4.449 163 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.195 163 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.195 163 G C 0.312 175.062 174.900 -0.250 0.000 0.806 163 G CA -0.007 45.152 45.100 0.098 0.000 0.774 163 G HN 0.577 nan 8.290 nan 0.000 0.508 164 N N -0.133 118.327 118.700 -0.401 0.000 1.941 164 N HA -0.055 4.685 4.740 -0.000 0.000 0.229 164 N C 1.916 177.193 175.510 -0.389 0.000 1.397 164 N CA 0.940 53.767 53.050 -0.372 0.000 0.824 164 N CB -0.331 38.133 38.487 -0.039 0.000 1.083 164 N HN 0.440 nan 8.380 nan 0.000 0.488 165 C N 0.858 119.943 119.300 -0.358 0.000 2.437 165 C HA 0.226 4.686 4.460 -0.000 0.000 0.283 165 C C 1.631 176.608 174.990 -0.022 0.000 1.424 165 C CA 0.190 59.146 59.018 -0.103 0.000 1.782 165 C CB -2.032 25.731 27.740 0.037 0.000 1.833 165 C HN 0.456 nan 8.230 nan 0.000 0.532 166 F N -1.563 118.410 119.950 0.038 0.000 2.746 166 F HA 0.537 5.064 4.527 -0.000 0.000 0.320 166 F C 1.435 177.215 175.800 -0.035 0.000 1.097 166 F CA -0.709 57.300 58.000 0.015 0.000 1.195 166 F CB -0.733 38.261 39.000 -0.010 0.000 1.056 166 F HN 0.091 nan 8.300 nan 0.000 0.562 167 I N -0.335 119.975 120.570 -0.434 0.000 2.400 167 I HA 0.028 4.198 4.170 -0.000 0.000 0.248 167 I C 0.170 176.025 176.117 -0.437 0.000 1.109 167 I CA 0.589 61.605 61.300 -0.473 0.000 1.425 167 I CB -0.110 37.377 38.000 -0.855 0.000 1.094 167 I HN -0.102 nan 8.210 nan 0.000 0.425 168 F N 0.903 120.884 119.950 0.051 0.000 2.399 168 F HA 0.680 5.207 4.527 -0.000 0.000 0.328 168 F C 0.422 176.346 175.800 0.206 0.000 1.084 168 F CA -0.851 57.211 58.000 0.103 0.000 1.053 168 F CB 1.007 40.045 39.000 0.065 0.000 1.209 168 F HN -0.138 nan 8.300 nan 0.000 0.502 169 A N 0.866 123.939 122.820 0.420 0.000 2.567 169 A HA 0.701 5.020 4.320 -0.000 0.000 0.289 169 A C -1.649 176.097 177.584 0.270 0.000 1.177 169 A CA -0.881 51.408 52.037 0.422 0.000 0.694 169 A CB 1.277 20.480 19.000 0.338 0.000 1.292 169 A HN 0.574 nan 8.150 nan 0.000 0.425 170 D N -0.549 120.007 120.400 0.260 0.000 2.272 170 D HA 0.692 5.332 4.640 -0.000 0.000 0.247 170 D C 0.155 176.544 176.300 0.148 0.000 0.990 170 D CA 0.576 54.677 54.000 0.168 0.000 0.931 170 D CB 1.819 42.707 40.800 0.145 0.000 1.195 170 D HN 1.227 nan 8.370 nan 0.000 0.477 171 G N -1.228 107.650 108.800 0.130 0.000 2.321 171 G HA2 0.587 4.547 3.960 -0.000 0.000 0.298 171 G HA3 0.587 4.547 3.960 -0.000 0.000 0.298 171 G C -2.038 172.937 174.900 0.126 0.000 1.385 171 G CA -0.195 44.971 45.100 0.110 0.000 0.856 171 G HN 0.664 nan 8.290 nan 0.000 0.584 172 A N -1.161 121.744 122.820 0.140 0.000 2.606 172 A HA 1.156 5.476 4.320 -0.000 0.000 0.293 172 A C -0.423 177.213 177.584 0.087 0.000 1.082 172 A CA 0.228 52.339 52.037 0.124 0.000 0.685 172 A CB 1.516 20.618 19.000 0.170 0.000 1.284 172 A HN 2.668 nan 8.150 nan 0.000 0.408 173 A N -0.174 122.671 122.820 0.042 0.000 2.555 173 A HA 0.893 5.213 4.320 -0.000 0.000 0.297 173 A C -0.509 177.086 177.584 0.018 0.000 1.060 173 A CA 0.257 52.298 52.037 0.008 0.000 0.710 173 A CB 0.771 19.730 19.000 -0.068 0.000 1.282 173 A HN 2.586 nan 8.150 nan 0.000 0.399 174 A N 0.776 123.619 122.820 0.038 0.000 2.386 174 A HA 0.964 5.284 4.320 -0.000 0.000 0.308 174 A C -0.287 177.348 177.584 0.085 0.000 1.128 174 A CA -0.118 51.962 52.037 0.073 0.000 0.789 174 A CB 1.489 20.520 19.000 0.052 0.000 1.325 174 A HN 2.321 nan 8.150 nan 0.000 0.437 175 V N -1.646 118.345 119.914 0.129 0.000 2.925 175 V HA 0.813 4.933 4.120 -0.000 0.000 0.311 175 V C -0.815 175.325 176.094 0.077 0.000 1.104 175 V CA -0.788 61.585 62.300 0.121 0.000 0.954 175 V CB 1.312 33.262 31.823 0.212 0.000 1.022 175 V HN 0.711 nan 8.190 nan 0.000 0.427 176 V N 3.810 123.757 119.914 0.055 0.000 2.370 176 V HA 0.524 4.644 4.120 -0.000 0.000 0.279 176 V C -0.065 176.047 176.094 0.030 0.000 1.029 176 V CA -0.400 61.919 62.300 0.031 0.000 0.870 176 V CB 1.484 33.322 31.823 0.024 0.000 0.984 176 V HN 0.779 nan 8.190 nan 0.000 0.451 177 V N 4.631 124.554 119.914 0.015 0.000 2.384 177 V HA 0.918 5.038 4.120 -0.000 0.000 0.287 177 V C 0.607 176.704 176.094 0.004 0.000 1.020 177 V CA 0.037 62.343 62.300 0.010 0.000 0.850 177 V CB 1.105 32.924 31.823 -0.007 0.000 0.987 177 V HN 1.001 nan 8.190 nan 0.000 0.436 178 G N 2.945 111.751 108.800 0.009 0.000 2.788 178 G HA2 0.567 4.527 3.960 -0.000 0.000 0.293 178 G HA3 0.567 4.527 3.960 -0.000 0.000 0.293 178 G C -0.920 173.983 174.900 0.006 0.000 1.392 178 G CA -0.689 44.414 45.100 0.005 0.000 0.810 178 G HN 0.695 nan 8.290 nan 0.000 0.508 179 E N -0.853 119.347 120.200 -0.000 0.000 2.437 179 E HA 0.383 4.733 4.350 -0.000 0.000 0.263 179 E C -0.466 176.133 176.600 -0.002 0.000 1.030 179 E CA 0.398 56.794 56.400 -0.006 0.000 0.934 179 E CB 0.580 30.271 29.700 -0.014 0.000 0.943 179 E HN 0.379 nan 8.360 nan 0.000 0.444 180 T N 2.984 117.533 114.554 -0.008 0.000 2.868 180 T HA 0.323 4.673 4.350 -0.000 0.000 0.306 180 T C -2.218 172.454 174.700 -0.046 0.000 1.224 180 T CA -1.529 60.573 62.100 0.003 0.000 1.012 180 T CB 1.403 70.295 68.868 0.040 0.000 1.221 180 T HN 0.351 nan 8.240 nan 0.000 0.499 181 P HA 0.109 nan 4.420 nan 0.000 0.215 181 P C -0.511 176.440 177.300 -0.582 0.000 1.157 181 P CA 1.199 64.127 63.100 -0.287 0.000 0.868 181 P CB 0.122 31.767 31.700 -0.092 0.000 0.788 182 F N -2.645 117.311 119.950 0.008 0.000 2.565 182 F HA 0.397 4.924 4.527 -0.000 0.000 0.313 182 F C 0.299 176.105 175.800 0.010 0.000 1.091 182 F CA -1.519 56.486 58.000 0.009 0.000 0.915 182 F CB 0.673 39.679 39.000 0.009 0.000 1.208 182 F HN -0.426 nan 8.300 nan 0.000 0.453 183 Q N 1.275 121.177 119.800 0.170 0.000 2.549 183 Q HA 0.196 4.536 4.340 -0.000 0.000 0.347 183 Q C 0.699 176.763 176.000 0.107 0.000 1.081 183 Q CA 1.057 56.922 55.803 0.104 0.000 1.093 183 Q CB 0.519 29.308 28.738 0.085 0.000 1.067 183 Q HN 0.864 nan 8.270 nan 0.000 0.398 184 G N 4.025 112.872 108.800 0.079 0.000 3.596 184 G HA2 0.386 4.346 3.960 -0.000 0.000 0.274 184 G HA3 0.386 4.346 3.960 -0.000 0.000 0.274 184 G C -0.237 174.697 174.900 0.057 0.000 1.007 184 G CA -0.163 44.980 45.100 0.072 0.000 0.825 184 G HN 0.544 nan 8.290 nan 0.000 0.508 185 I N 0.917 121.516 120.570 0.048 0.000 2.611 185 I HA 0.384 4.554 4.170 -0.000 0.000 0.287 185 I C 0.479 176.616 176.117 0.033 0.000 1.184 185 I CA -0.984 60.338 61.300 0.038 0.000 1.054 185 I CB 2.021 40.035 38.000 0.024 0.000 1.257 185 I HN 0.037 nan 8.210 nan 0.000 0.435 186 G N 5.650 114.470 108.800 0.033 0.000 2.580 186 G HA2 0.552 4.512 3.960 -0.000 0.000 0.278 186 G HA3 0.552 4.512 3.960 -0.000 0.000 0.278 186 G C -2.521 172.391 174.900 0.020 0.000 1.212 186 G CA -1.112 44.006 45.100 0.029 0.000 0.939 186 G HN 0.358 nan 8.290 nan 0.000 0.513 187 P HA 0.086 nan 4.420 nan 0.000 0.265 187 P C -0.016 177.289 177.300 0.009 0.000 1.193 187 P CA 0.160 63.268 63.100 0.013 0.000 0.765 187 P CB 0.456 32.165 31.700 0.016 0.000 0.823 188 T N 2.289 116.841 114.554 -0.003 0.000 2.870 188 T HA 0.233 4.583 4.350 -0.000 0.000 0.300 188 T C 0.126 174.816 174.700 -0.016 0.000 0.989 188 T CA -0.132 61.954 62.100 -0.023 0.000 1.139 188 T CB 0.519 69.358 68.868 -0.048 0.000 0.920 188 T HN 0.368 nan 8.240 nan 0.000 0.537 189 V N 2.494 122.402 119.914 -0.010 0.000 2.409 189 V HA 0.851 4.971 4.120 -0.000 0.000 0.290 189 V C -0.489 175.622 176.094 0.028 0.000 1.017 189 V CA -0.373 61.946 62.300 0.031 0.000 0.841 189 V CB 0.443 32.306 31.823 0.066 0.000 1.003 189 V HN 1.123 nan 8.190 nan 0.000 0.426 190 A N 4.601 127.378 122.820 -0.073 0.000 2.475 190 A HA 1.119 5.439 4.320 -0.000 0.000 0.281 190 A C 0.196 177.473 177.584 -0.511 0.000 1.263 190 A CA -0.248 51.571 52.037 -0.362 0.000 0.776 190 A CB 1.707 20.304 19.000 -0.672 0.000 1.347 190 A HN 2.221 nan 8.150 nan 0.000 0.443 191 G N -1.831 106.351 108.800 -1.030 0.000 2.335 191 G HA2 0.692 4.652 3.960 -0.000 0.000 0.291 191 G HA3 0.692 4.652 3.960 -0.000 0.000 0.291 191 G C -0.541 174.070 174.900 -0.481 0.000 1.261 191 G CA 0.889 45.615 45.100 -0.623 0.000 0.871 191 G HN 2.240 nan 8.290 nan 0.000 0.491 192 S N -1.570 114.137 115.700 0.011 0.000 2.761 192 S HA 0.759 5.229 4.470 -0.000 0.000 0.290 192 S C -2.211 172.509 174.600 0.200 0.000 1.222 192 S CA 0.105 58.400 58.200 0.158 0.000 0.954 192 S CB 2.287 65.507 63.200 0.033 0.000 1.281 192 S HN 1.325 nan 8.310 nan 0.000 0.527 193 D N -0.603 119.798 120.400 0.002 0.000 2.492 193 D HA 0.299 4.939 4.640 -0.000 0.000 0.229 193 D C 0.552 176.766 176.300 -0.144 0.000 1.345 193 D CA 0.253 54.213 54.000 -0.067 0.000 0.912 193 D CB 0.601 41.291 40.800 -0.183 0.000 1.526 193 D HN 0.786 nan 8.370 nan 0.000 0.505 194 G N 1.457 110.211 108.800 -0.077 0.000 2.744 194 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.211 194 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.211 194 G C 1.097 175.951 174.900 -0.077 0.000 1.143 194 G CA 0.224 45.275 45.100 -0.082 0.000 0.788 194 G HN 0.383 nan 8.290 nan 0.000 0.534 195 E N 0.487 120.646 120.200 -0.067 0.000 2.268 195 E HA -0.079 4.271 4.350 -0.000 0.000 0.195 195 E C 1.300 177.856 176.600 -0.073 0.000 0.995 195 E CA 0.689 57.059 56.400 -0.050 0.000 0.836 195 E CB 0.072 29.758 29.700 -0.024 0.000 0.763 195 E HN 0.573 nan 8.360 nan 0.000 0.491 196 Q N -0.410 119.315 119.800 -0.126 0.000 2.241 196 Q HA 0.351 4.691 4.340 -0.000 0.000 0.296 196 Q C 1.165 177.068 176.000 -0.162 0.000 0.889 196 Q CA -0.147 55.566 55.803 -0.149 0.000 1.089 196 Q CB 1.049 29.654 28.738 -0.221 0.000 1.195 196 Q HN 0.102 nan 8.270 nan 0.000 0.451 197 A N 0.844 123.590 122.820 -0.123 0.000 2.024 197 A HA -0.205 4.115 4.320 -0.000 0.000 0.220 197 A C 1.463 178.992 177.584 -0.093 0.000 1.164 197 A CA 1.476 53.448 52.037 -0.109 0.000 0.643 197 A CB -0.026 18.925 19.000 -0.082 0.000 0.806 197 A HN 0.271 nan 8.150 nan 0.000 0.451 198 D N -0.215 120.138 120.400 -0.079 0.000 2.363 198 D HA 0.137 4.777 4.640 -0.000 0.000 0.220 198 D C 2.074 178.339 176.300 -0.059 0.000 0.994 198 D CA 0.873 54.837 54.000 -0.061 0.000 0.890 198 D CB -0.156 40.617 40.800 -0.045 0.000 0.906 198 D HN 0.442 nan 8.370 nan 0.000 0.530 199 A N 0.806 123.578 122.820 -0.081 0.000 1.869 199 A HA -0.147 4.173 4.320 -0.000 0.000 0.218 199 A C 1.241 178.793 177.584 -0.053 0.000 1.203 199 A CA 0.970 52.962 52.037 -0.076 0.000 0.638 199 A CB -0.213 18.715 19.000 -0.120 0.000 0.831 199 A HN 0.239 nan 8.150 nan 0.000 0.450 200 I N -0.238 120.300 120.570 -0.053 0.000 2.418 200 I HA 0.489 4.659 4.170 -0.000 0.000 0.287 200 I C -0.130 175.965 176.117 -0.036 0.000 1.008 200 I CA -0.608 60.684 61.300 -0.013 0.000 1.104 200 I CB 1.556 39.565 38.000 0.014 0.000 1.264 200 I HN 0.574 nan 8.210 nan 0.000 0.438 201 R N 4.456 124.936 120.500 -0.033 0.000 2.728 201 R HA 0.423 4.763 4.340 -0.000 0.000 0.274 201 R C -1.736 174.522 176.300 -0.071 0.000 1.030 201 R CA -1.026 55.039 56.100 -0.059 0.000 0.876 201 R CB 1.755 32.019 30.300 -0.060 0.000 1.259 201 R HN 0.560 nan 8.270 nan 0.000 0.468 202 Q N 1.081 120.815 119.800 -0.110 0.000 2.256 202 Q HA 0.115 4.455 4.340 -0.000 0.000 0.254 202 Q C -0.110 175.792 176.000 -0.164 0.000 0.916 202 Q CA -0.386 55.317 55.803 -0.166 0.000 0.932 202 Q CB 1.438 30.023 28.738 -0.256 0.000 1.207 202 Q HN 0.730 nan 8.270 nan 0.000 0.426 203 D N 4.416 124.729 120.400 -0.144 0.000 2.149 203 D HA -0.081 4.559 4.640 -0.000 0.000 0.201 203 D C 0.307 176.520 176.300 -0.145 0.000 0.972 203 D CA 1.047 54.981 54.000 -0.111 0.000 0.835 203 D CB 0.111 40.879 40.800 -0.054 0.000 0.966 203 D HN 0.502 nan 8.370 nan 0.000 0.476 204 I N 1.766 122.194 120.570 -0.238 0.000 2.439 204 I HA 0.150 4.320 4.170 -0.000 0.000 0.283 204 I C -0.852 175.062 176.117 -0.338 0.000 1.023 204 I CA -1.280 59.888 61.300 -0.220 0.000 1.100 204 I CB 1.640 39.540 38.000 -0.166 0.000 1.238 204 I HN -0.135 nan 8.210 nan 0.000 0.445 205 D N 3.829 124.096 120.400 -0.222 0.000 2.506 205 D HA -0.101 4.538 4.640 -0.000 0.000 0.234 205 D C 0.667 176.904 176.300 -0.105 0.000 1.143 205 D CA 0.019 53.891 54.000 -0.214 0.000 0.871 205 D CB 0.718 41.480 40.800 -0.063 0.000 1.190 205 D HN 0.476 nan 8.370 nan 0.000 0.459 206 W N 1.321 122.659 121.300 0.064 0.000 2.331 206 W HA -0.157 4.503 4.660 -0.000 0.000 0.291 206 W C 1.814 178.412 176.519 0.132 0.000 1.214 206 W CA -0.397 57.025 57.345 0.129 0.000 1.228 206 W CB -0.236 29.279 29.460 0.092 0.000 1.135 206 W HN 0.424 nan 8.180 nan 0.000 0.537 207 I N 0.058 120.794 120.570 0.277 0.000 2.202 207 I HA -0.222 3.948 4.170 -0.000 0.000 0.242 207 I C 2.247 178.435 176.117 0.118 0.000 1.091 207 I CA 1.624 63.020 61.300 0.160 0.000 1.368 207 I CB -1.751 36.309 38.000 0.101 0.000 1.058 207 I HN -0.056 nan 8.210 nan 0.000 0.410 208 T N 1.364 115.983 114.554 0.108 0.000 2.720 208 T HA -0.228 4.122 4.350 -0.000 0.000 0.268 208 T C 1.739 176.514 174.700 0.124 0.000 1.037 208 T CA 1.483 63.633 62.100 0.082 0.000 1.144 208 T CB -0.485 68.417 68.868 0.057 0.000 0.864 208 T HN 0.249 nan 8.240 nan 0.000 0.444 209 F N 2.192 122.159 119.950 0.030 0.000 2.186 209 F HA 0.105 4.632 4.527 -0.000 0.000 0.299 209 F C 2.358 178.198 175.800 0.066 0.000 1.090 209 F CA 0.717 58.745 58.000 0.046 0.000 1.307 209 F CB -0.753 38.296 39.000 0.082 0.000 1.019 209 F HN 0.136 nan 8.300 nan 0.000 0.489 210 A N -0.367 122.383 122.820 -0.117 0.000 2.067 210 A HA -0.142 4.178 4.320 -0.000 0.000 0.219 210 A C 1.839 179.311 177.584 -0.188 0.000 1.158 210 A CA 1.332 53.226 52.037 -0.239 0.000 0.661 210 A CB -0.635 18.334 19.000 -0.052 0.000 0.801 210 A HN 0.615 nan 8.150 nan 0.000 0.452 211 Q N -1.279 118.460 119.800 -0.102 0.000 2.201 211 Q HA 0.177 4.517 4.340 -0.000 0.000 0.217 211 Q C -0.255 175.702 176.000 -0.071 0.000 0.860 211 Q CA -0.045 55.716 55.803 -0.071 0.000 0.984 211 Q CB 0.087 28.809 28.738 -0.027 0.000 1.095 211 Q HN 0.580 nan 8.270 nan 0.000 0.477 212 N N -0.717 117.909 118.700 -0.124 0.000 2.528 212 N HA 0.118 4.857 4.740 -0.000 0.000 0.266 212 N C -2.505 172.914 175.510 -0.152 0.000 1.528 212 N CA -0.775 52.230 53.050 -0.076 0.000 0.959 212 N CB 0.592 39.084 38.487 0.008 0.000 1.430 212 N HN -0.141 nan 8.380 nan 0.000 0.511 213 P HA -0.187 nan 4.420 nan 0.000 0.216 213 P C 1.433 178.674 177.300 -0.098 0.000 1.153 213 P CA 1.158 64.005 63.100 -0.422 0.000 0.858 213 P CB 0.208 31.710 31.700 -0.330 0.000 0.789 214 S N -0.881 114.792 115.700 -0.045 0.000 2.400 214 S HA -0.045 4.425 4.470 -0.000 0.000 0.232 214 S C 1.407 176.046 174.600 0.065 0.000 1.025 214 S CA 1.189 59.399 58.200 0.016 0.000 0.993 214 S CB -1.439 61.761 63.200 0.001 0.000 0.808 214 S HN 0.190 nan 8.310 nan 0.000 0.478 215 G N 1.338 110.185 108.800 0.079 0.000 2.479 215 G HA2 0.404 4.364 3.960 -0.000 0.000 0.275 215 G HA3 0.404 4.364 3.960 -0.000 0.000 0.275 215 G C -2.439 172.571 174.900 0.184 0.000 1.421 215 G CA -0.895 44.273 45.100 0.113 0.000 1.059 215 G HN 0.380 nan 8.290 nan 0.000 0.535 216 P HA 0.206 nan 4.420 nan 0.000 0.271 216 P C -0.155 177.189 177.300 0.074 0.000 1.233 216 P CA -0.222 62.948 63.100 0.116 0.000 0.789 216 P CB 0.531 32.272 31.700 0.068 0.000 0.951 217 R N 1.321 121.757 120.500 -0.107 0.000 2.720 217 R HA 0.539 4.879 4.340 -0.000 0.000 0.272 217 R C -2.585 173.357 176.300 -0.597 0.000 0.991 217 R CA -2.072 53.700 56.100 -0.548 0.000 1.010 217 R CB 0.647 30.686 30.300 -0.435 0.000 1.141 217 R HN 0.281 nan 8.270 nan 0.000 0.494 218 P HA 0.323 nan 4.420 nan 0.000 0.290 218 P C -1.388 175.437 177.300 -0.791 0.000 1.276 218 P CA -0.171 62.472 63.100 -0.762 0.000 0.808 218 P CB 0.657 31.671 31.700 -1.144 0.000 0.966 219 F N 0.262 120.059 119.950 -0.255 0.000 2.613 219 F HA 0.348 4.875 4.527 -0.000 0.000 0.310 219 F C 0.030 175.753 175.800 -0.128 0.000 1.085 219 F CA -1.162 56.748 58.000 -0.149 0.000 0.945 219 F CB 1.647 40.598 39.000 -0.081 0.000 1.298 219 F HN 0.064 nan 8.300 nan 0.000 0.455 220 V N 1.064 121.058 119.914 0.133 0.000 2.614 220 V HA 0.610 4.730 4.120 -0.000 0.000 0.291 220 V C -0.381 175.769 176.094 0.092 0.000 1.049 220 V CA -0.572 61.752 62.300 0.038 0.000 1.038 220 V CB 0.736 32.529 31.823 -0.050 0.000 0.980 220 V HN 0.633 nan 8.190 nan 0.000 0.481 221 R N 4.643 125.177 120.500 0.058 0.000 2.599 221 R HA 0.635 4.975 4.340 -0.000 0.000 0.295 221 R C -1.164 175.176 176.300 0.067 0.000 0.963 221 R CA -0.798 55.338 56.100 0.059 0.000 0.883 221 R CB 2.067 32.386 30.300 0.030 0.000 1.171 221 R HN 0.809 nan 8.270 nan 0.000 0.450 222 L N 2.508 123.771 121.223 0.066 0.000 2.381 222 L HA 0.411 4.751 4.340 -0.000 0.000 0.274 222 L C -0.760 176.120 176.870 0.016 0.000 0.988 222 L CA -0.440 54.427 54.840 0.046 0.000 0.824 222 L CB 1.994 44.087 42.059 0.056 0.000 1.263 222 L HN 0.501 nan 8.230 nan 0.000 0.410 223 E N 4.492 124.689 120.200 -0.005 0.000 2.069 223 E HA 0.242 4.592 4.350 -0.000 0.000 0.254 223 E C 1.179 177.771 176.600 -0.013 0.000 1.088 223 E CA -0.082 56.325 56.400 0.010 0.000 1.017 223 E CB 1.052 30.755 29.700 0.005 0.000 1.226 223 E HN 0.877 nan 8.360 nan 0.000 0.458 224 G N 3.303 112.122 108.800 0.032 0.000 2.553 224 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.218 224 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.218 224 G C -0.823 174.195 174.900 0.196 0.000 1.195 224 G CA 0.497 45.638 45.100 0.069 0.000 0.779 224 G HN 0.382 nan 8.290 nan 0.000 0.577 225 P HA -0.190 nan 4.420 nan 0.000 0.218 225 P C 2.093 179.497 177.300 0.173 0.000 1.154 225 P CA 2.442 65.672 63.100 0.218 0.000 0.872 225 P CB -0.137 31.655 31.700 0.153 0.000 0.790 226 A N -1.288 121.593 122.820 0.102 0.000 1.874 226 A HA -0.082 4.238 4.320 -0.000 0.000 0.214 226 A C 2.270 179.922 177.584 0.112 0.000 1.189 226 A CA 1.393 53.486 52.037 0.093 0.000 0.615 226 A CB -1.433 17.592 19.000 0.043 0.000 0.830 226 A HN 0.003 nan 8.150 nan 0.000 0.443 227 V N -0.795 119.109 119.914 -0.016 0.000 2.295 227 V HA -0.269 3.851 4.120 -0.000 0.000 0.246 227 V C 2.309 178.452 176.094 0.081 0.000 1.049 227 V CA 2.119 64.400 62.300 -0.031 0.000 1.024 227 V CB -1.158 30.458 31.823 -0.344 0.000 0.648 227 V HN 0.594 nan 8.190 nan 0.000 0.447 228 F N -0.311 119.779 119.950 0.233 0.000 2.325 228 F HA -0.019 4.508 4.527 -0.000 0.000 0.299 228 F C 2.623 178.508 175.800 0.142 0.000 1.090 228 F CA 1.139 59.244 58.000 0.174 0.000 1.392 228 F CB -0.255 38.819 39.000 0.123 0.000 1.053 228 F HN -0.057 nan 8.300 nan 0.000 0.521 229 R N -0.192 120.499 120.500 0.318 0.000 2.066 229 R HA -0.220 4.120 4.340 -0.000 0.000 0.232 229 R C 2.167 178.652 176.300 0.310 0.000 1.131 229 R CA 1.897 58.149 56.100 0.253 0.000 0.955 229 R CB -0.641 29.782 30.300 0.206 0.000 0.851 229 R HN 0.426 nan 8.270 nan 0.000 0.432 230 W N 0.923 122.315 121.300 0.154 0.000 2.358 230 W HA -0.117 4.543 4.660 -0.000 0.000 0.303 230 W C 1.912 178.464 176.519 0.055 0.000 1.208 230 W CA 1.824 59.272 57.345 0.173 0.000 1.274 230 W CB -0.466 29.059 29.460 0.108 0.000 1.138 230 W HN 0.183 nan 8.180 nan 0.000 0.515 231 A N 0.909 123.675 122.820 -0.091 0.000 1.877 231 A HA -0.050 4.270 4.320 -0.000 0.000 0.216 231 A C 2.164 179.508 177.584 -0.400 0.000 1.186 231 A CA 2.723 54.446 52.037 -0.523 0.000 0.620 231 A CB -1.585 17.176 19.000 -0.399 0.000 0.822 231 A HN 0.448 nan 8.150 nan 0.000 0.443 232 A N -0.739 122.014 122.820 -0.111 0.000 1.883 232 A HA -0.094 4.226 4.320 -0.000 0.000 0.217 232 A C 1.985 179.545 177.584 -0.041 0.000 1.186 232 A CA 1.772 53.780 52.037 -0.049 0.000 0.624 232 A CB -0.714 18.320 19.000 0.057 0.000 0.822 232 A HN 1.158 nan 8.150 nan 0.000 0.444 233 F N -1.918 117.933 119.950 -0.165 0.000 2.727 233 F HA 0.339 4.866 4.527 -0.000 0.000 0.302 233 F C 1.536 177.198 175.800 -0.231 0.000 1.097 233 F CA 0.523 58.433 58.000 -0.151 0.000 1.330 233 F CB 0.411 39.368 39.000 -0.072 0.000 1.084 233 F HN -0.071 nan 8.300 nan 0.000 0.578 234 K N -0.351 119.541 120.400 -0.847 0.000 2.344 234 K HA 0.178 4.498 4.320 -0.000 0.000 0.200 234 K C 1.846 177.959 176.600 -0.811 0.000 1.132 234 K CA 0.452 56.108 56.287 -1.052 0.000 0.935 234 K CB -0.153 31.568 32.500 -1.299 0.000 1.089 234 K HN 0.215 nan 8.250 nan 0.000 0.496 235 M N 0.745 119.883 119.600 -0.771 0.000 2.149 235 M HA -0.056 4.424 4.480 -0.000 0.000 0.261 235 M C 2.202 178.284 176.300 -0.364 0.000 1.064 235 M CA 1.580 56.520 55.300 -0.600 0.000 1.102 235 M CB -1.690 30.555 32.600 -0.592 0.000 1.369 235 M HN 0.208 nan 8.290 nan 0.000 0.408 236 G N 0.357 108.977 108.800 -0.300 0.000 2.469 236 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.219 236 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.219 236 G C 1.378 176.159 174.900 -0.198 0.000 1.150 236 G CA 1.066 46.043 45.100 -0.205 0.000 0.763 236 G HN 0.410 nan 8.290 nan 0.000 0.561 237 D N 0.221 120.471 120.400 -0.250 0.000 2.084 237 D HA -0.115 4.525 4.640 -0.000 0.000 0.196 237 D C 3.016 179.199 176.300 -0.195 0.000 0.985 237 D CA 1.788 55.663 54.000 -0.209 0.000 0.826 237 D CB -0.399 40.258 40.800 -0.238 0.000 0.978 237 D HN 0.294 nan 8.370 nan 0.000 0.456 238 V N -0.082 119.658 119.914 -0.290 0.000 2.380 238 V HA -0.144 3.976 4.120 -0.000 0.000 0.251 238 V C 2.248 178.277 176.094 -0.108 0.000 1.063 238 V CA 2.322 64.484 62.300 -0.231 0.000 1.055 238 V CB -1.428 30.112 31.823 -0.473 0.000 0.657 238 V HN 0.123 nan 8.190 nan 0.000 0.455 239 G N 0.033 108.766 108.800 -0.112 0.000 2.459 239 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.217 239 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.217 239 G C 1.767 176.645 174.900 -0.037 0.000 1.183 239 G CA 0.951 46.031 45.100 -0.033 0.000 0.776 239 G HN 0.514 nan 8.290 nan 0.000 0.552 240 R N -0.125 120.334 120.500 -0.068 0.000 2.096 240 R HA 0.024 4.364 4.340 -0.000 0.000 0.235 240 R C 2.855 179.135 176.300 -0.033 0.000 1.127 240 R CA 0.969 57.036 56.100 -0.055 0.000 0.968 240 R CB -0.203 30.057 30.300 -0.066 0.000 0.861 240 R HN 0.290 nan 8.270 nan 0.000 0.440 241 R N 0.032 120.512 120.500 -0.033 0.000 2.073 241 R HA -0.073 4.267 4.340 -0.000 0.000 0.234 241 R C 2.354 178.657 176.300 0.006 0.000 1.134 241 R CA 1.343 57.436 56.100 -0.011 0.000 0.952 241 R CB -0.382 29.916 30.300 -0.003 0.000 0.850 241 R HN 0.189 nan 8.270 nan 0.000 0.433 242 A N 1.348 124.176 122.820 0.014 0.000 1.883 242 A HA -0.211 4.109 4.320 -0.000 0.000 0.217 242 A C 2.230 179.828 177.584 0.024 0.000 1.186 242 A CA 1.684 53.739 52.037 0.029 0.000 0.624 242 A CB -0.488 18.541 19.000 0.049 0.000 0.822 242 A HN 0.203 nan 8.150 nan 0.000 0.444 243 M N -1.124 118.486 119.600 0.016 0.000 2.132 243 M HA -0.128 4.352 4.480 -0.000 0.000 0.263 243 M C 1.857 178.160 176.300 0.005 0.000 1.065 243 M CA 1.628 56.934 55.300 0.011 0.000 1.122 243 M CB -0.584 32.014 32.600 -0.004 0.000 1.365 243 M HN 0.400 nan 8.290 nan 0.000 0.411 244 D N 0.508 120.908 120.400 -0.000 0.000 2.178 244 D HA -0.095 4.545 4.640 -0.000 0.000 0.201 244 D C 1.764 178.067 176.300 0.006 0.000 0.980 244 D CA 1.418 55.417 54.000 -0.001 0.000 0.842 244 D CB 0.294 41.090 40.800 -0.005 0.000 0.948 244 D HN 0.340 nan 8.370 nan 0.000 0.472 245 A N 0.243 123.069 122.820 0.011 0.000 2.072 245 A HA 0.231 4.551 4.320 -0.000 0.000 0.216 245 A C 2.089 179.683 177.584 0.017 0.000 1.156 245 A CA 1.085 53.131 52.037 0.014 0.000 0.701 245 A CB -0.018 18.992 19.000 0.017 0.000 0.816 245 A HN 0.212 nan 8.150 nan 0.000 0.458 246 A N -1.504 121.327 122.820 0.018 0.000 2.218 246 A HA 0.417 4.737 4.320 -0.000 0.000 0.209 246 A C 1.705 179.300 177.584 0.018 0.000 1.168 246 A CA 1.120 53.170 52.037 0.022 0.000 0.804 246 A CB -0.758 18.258 19.000 0.026 0.000 0.834 246 A HN 1.766 nan 8.150 nan 0.000 0.482 247 G N -0.992 107.816 108.800 0.013 0.000 2.137 247 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.237 247 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.237 247 G C 0.206 175.109 174.900 0.006 0.000 1.002 247 G CA 0.458 45.564 45.100 0.010 0.000 0.702 247 G HN 1.580 nan 8.290 nan 0.000 0.515 248 V N -2.715 117.202 119.914 0.004 0.000 3.019 248 V HA 0.953 5.073 4.120 -0.000 0.000 0.317 248 V C 0.388 176.478 176.094 -0.008 0.000 1.094 248 V CA -1.220 61.080 62.300 -0.000 0.000 1.000 248 V CB 1.664 33.489 31.823 0.003 0.000 1.060 248 V HN 0.669 nan 8.190 nan 0.000 0.443 249 R N 1.562 122.055 120.500 -0.012 0.000 2.540 249 R HA 0.550 4.890 4.340 -0.000 0.000 0.287 249 R C -2.112 174.171 176.300 -0.028 0.000 0.980 249 R CA -1.827 54.261 56.100 -0.020 0.000 0.966 249 R CB 0.984 31.273 30.300 -0.019 0.000 1.106 249 R HN 0.483 nan 8.270 nan 0.000 0.480 250 P HA -0.252 nan 4.420 nan 0.000 0.221 250 P C 0.129 177.395 177.300 -0.056 0.000 1.141 250 P CA 1.430 64.495 63.100 -0.060 0.000 0.794 250 P CB 0.076 31.731 31.700 -0.075 0.000 0.764 251 D N -0.519 119.857 120.400 -0.041 0.000 2.323 251 D HA -0.112 4.528 4.640 -0.000 0.000 0.209 251 D C 1.616 177.901 176.300 -0.025 0.000 0.973 251 D CA 0.450 54.429 54.000 -0.035 0.000 0.874 251 D CB -0.439 40.343 40.800 -0.029 0.000 0.930 251 D HN 0.267 nan 8.370 nan 0.000 0.521 252 Q N 0.411 120.198 119.800 -0.020 0.000 2.398 252 Q HA 0.103 4.443 4.340 -0.000 0.000 0.204 252 Q C 0.891 176.888 176.000 -0.004 0.000 0.932 252 Q CA -0.086 55.710 55.803 -0.012 0.000 0.916 252 Q CB 0.245 28.977 28.738 -0.010 0.000 1.024 252 Q HN 0.466 nan 8.270 nan 0.000 0.504 253 I N -1.189 119.380 120.570 -0.002 0.000 2.496 253 I HA 0.052 4.222 4.170 -0.000 0.000 0.285 253 I C 0.146 176.276 176.117 0.022 0.000 1.080 253 I CA 0.213 61.524 61.300 0.019 0.000 1.404 253 I CB 0.966 38.986 38.000 0.033 0.000 1.403 253 I HN -0.129 nan 8.210 nan 0.000 0.539 254 D N 4.832 125.252 120.400 0.033 0.000 2.324 254 D HA 0.062 4.701 4.640 -0.000 0.000 0.212 254 D C 0.528 176.860 176.300 0.053 0.000 0.984 254 D CA 0.982 55.001 54.000 0.032 0.000 0.885 254 D CB 0.676 41.490 40.800 0.022 0.000 0.996 254 D HN 0.476 nan 8.370 nan 0.000 0.505 255 V N -0.884 119.076 119.914 0.077 0.000 2.709 255 V HA 0.616 4.736 4.120 -0.000 0.000 0.308 255 V C -1.817 174.388 176.094 0.186 0.000 1.062 255 V CA -0.991 61.371 62.300 0.103 0.000 0.901 255 V CB 2.550 34.410 31.823 0.062 0.000 1.003 255 V HN -0.108 nan 8.190 nan 0.000 0.425 256 F N 5.898 125.853 119.950 0.008 0.000 2.445 256 F HA 0.759 5.286 4.527 -0.000 0.000 0.348 256 F C -0.580 175.231 175.800 0.018 0.000 1.125 256 F CA -1.059 56.949 58.000 0.013 0.000 0.983 256 F CB 1.846 40.850 39.000 0.008 0.000 1.198 256 F HN 0.421 nan 8.300 nan 0.000 0.436 257 V N 8.921 128.622 119.914 -0.354 0.000 2.204 257 V HA 0.309 4.429 4.120 -0.000 0.000 0.264 257 V C -2.109 173.669 176.094 -0.526 0.000 1.106 257 V CA -1.354 60.718 62.300 -0.380 0.000 0.947 257 V CB 0.131 31.853 31.823 -0.168 0.000 1.164 257 V HN 0.573 nan 8.190 nan 0.000 0.461 258 P HA 0.139 nan 4.420 nan 0.000 0.278 258 P C -0.243 176.980 177.300 -0.128 0.000 1.258 258 P CA -0.442 62.383 63.100 -0.458 0.000 0.811 258 P CB 0.861 32.248 31.700 -0.521 0.000 1.063 259 H N 2.238 121.299 119.070 -0.015 0.000 3.004 259 H HA -0.014 4.542 4.556 -0.000 0.000 0.316 259 H C 0.383 175.646 175.328 -0.108 0.000 1.014 259 H CA 0.540 56.507 56.048 -0.136 0.000 1.454 259 H CB 0.433 29.934 29.762 -0.435 0.000 1.472 259 H HN 0.244 nan 8.280 nan 0.000 0.571 260 Q N 4.735 124.385 119.800 -0.249 0.000 3.107 260 Q HA 0.073 4.413 4.340 -0.000 0.000 0.268 260 Q C 0.798 176.837 176.000 0.065 0.000 1.382 260 Q CA 0.238 55.989 55.803 -0.086 0.000 0.927 260 Q CB -0.116 28.534 28.738 -0.147 0.000 1.755 260 Q HN 0.633 nan 8.270 nan 0.000 0.545 261 A N 1.408 124.344 122.820 0.194 0.000 1.973 261 A HA 0.102 4.422 4.320 -0.000 0.000 0.210 261 A C 0.717 178.440 177.584 0.233 0.000 1.200 261 A CA 0.481 52.668 52.037 0.250 0.000 0.707 261 A CB 0.444 19.586 19.000 0.236 0.000 0.862 261 A HN 0.520 nan 8.150 nan 0.000 0.461 262 N N -1.994 116.792 118.700 0.143 0.000 2.777 262 N HA 0.199 4.939 4.740 -0.000 0.000 0.260 262 N C 0.234 175.699 175.510 -0.076 0.000 1.113 262 N CA 0.259 53.259 53.050 -0.083 0.000 0.996 262 N CB 0.994 39.228 38.487 -0.421 0.000 1.584 262 N HN -0.121 nan 8.380 nan 0.000 0.573 263 S N 1.968 117.590 115.700 -0.129 0.000 2.374 263 S HA -0.157 4.313 4.470 -0.000 0.000 0.227 263 S C 1.681 176.219 174.600 -0.103 0.000 1.037 263 S CA 1.039 59.170 58.200 -0.116 0.000 1.024 263 S CB -0.172 62.916 63.200 -0.187 0.000 0.861 263 S HN 0.568 nan 8.310 nan 0.000 0.456 264 R N 0.404 120.809 120.500 -0.158 0.000 2.073 264 R HA 0.009 4.349 4.340 -0.000 0.000 0.234 264 R C 2.303 178.553 176.300 -0.084 0.000 1.134 264 R CA 1.317 57.338 56.100 -0.132 0.000 0.952 264 R CB -0.418 29.776 30.300 -0.178 0.000 0.850 264 R HN 0.391 nan 8.270 nan 0.000 0.433 265 I N 0.859 121.374 120.570 -0.091 0.000 2.315 265 I HA -0.286 3.884 4.170 -0.000 0.000 0.248 265 I C 1.401 177.542 176.117 0.039 0.000 1.117 265 I CA 1.433 62.720 61.300 -0.021 0.000 1.404 265 I CB -0.156 37.860 38.000 0.027 0.000 1.071 265 I HN 0.342 nan 8.210 nan 0.000 0.419 266 N N 0.174 118.918 118.700 0.073 0.000 2.166 266 N HA -0.216 4.524 4.740 -0.000 0.000 0.186 266 N C 1.580 177.172 175.510 0.137 0.000 1.019 266 N CA 1.162 54.299 53.050 0.145 0.000 0.856 266 N CB -0.002 38.555 38.487 0.117 0.000 0.993 266 N HN 0.388 nan 8.380 nan 0.000 0.426 267 E N 1.180 121.413 120.200 0.055 0.000 2.031 267 E HA -0.181 4.169 4.350 -0.000 0.000 0.193 267 E C 2.123 178.729 176.600 0.009 0.000 0.994 267 E CA 0.680 57.098 56.400 0.029 0.000 0.800 267 E CB -0.183 29.512 29.700 -0.008 0.000 0.752 267 E HN 0.319 nan 8.360 nan 0.000 0.447 268 L N 1.150 122.371 121.223 -0.005 0.000 2.043 268 L HA -0.245 4.095 4.340 -0.000 0.000 0.212 268 L C 2.227 179.079 176.870 -0.031 0.000 1.075 268 L CA 1.304 56.131 54.840 -0.021 0.000 0.752 268 L CB -0.146 41.899 42.059 -0.022 0.000 0.891 268 L HN 0.194 nan 8.230 nan 0.000 0.432 269 L N -1.061 120.160 121.223 -0.005 0.000 2.083 269 L HA -0.211 4.129 4.340 -0.000 0.000 0.209 269 L C 2.508 179.298 176.870 -0.133 0.000 1.083 269 L CA 1.018 55.840 54.840 -0.028 0.000 0.752 269 L CB -0.554 41.573 42.059 0.113 0.000 0.899 269 L HN 0.190 nan 8.230 nan 0.000 0.433 270 V N -0.023 119.832 119.914 -0.097 0.000 2.332 270 V HA -0.322 3.798 4.120 -0.000 0.000 0.248 270 V C 2.468 178.457 176.094 -0.175 0.000 1.055 270 V CA 1.823 64.001 62.300 -0.205 0.000 1.038 270 V CB -0.581 31.202 31.823 -0.068 0.000 0.651 270 V HN 0.433 nan 8.190 nan 0.000 0.450 271 K N 0.129 120.466 120.400 -0.105 0.000 1.967 271 K HA -0.174 4.146 4.320 -0.000 0.000 0.212 271 K C 2.276 178.813 176.600 -0.104 0.000 1.044 271 K CA 1.582 57.816 56.287 -0.088 0.000 0.942 271 K CB -0.500 31.965 32.500 -0.058 0.000 0.726 271 K HN 0.370 nan 8.250 nan 0.000 0.440 272 N N 0.998 119.639 118.700 -0.099 0.000 2.132 272 N HA -0.200 4.540 4.740 -0.000 0.000 0.191 272 N C 1.649 177.082 175.510 -0.130 0.000 1.015 272 N CA 1.169 54.159 53.050 -0.100 0.000 0.864 272 N CB 0.009 38.439 38.487 -0.095 0.000 1.006 272 N HN 0.011 nan 8.380 nan 0.000 0.430 273 L N 1.335 122.446 121.223 -0.187 0.000 2.201 273 L HA -0.014 4.326 4.340 -0.000 0.000 0.212 273 L C 0.519 177.280 176.870 -0.182 0.000 1.105 273 L CA 1.187 55.893 54.840 -0.223 0.000 0.775 273 L CB -0.770 41.049 42.059 -0.399 0.000 0.913 273 L HN 0.291 nan 8.230 nan 0.000 0.440 274 Q N -0.695 119.008 119.800 -0.162 0.000 2.470 274 Q HA -0.207 4.133 4.340 -0.000 0.000 0.290 274 Q C -0.299 175.627 176.000 -0.123 0.000 1.353 274 Q CA 0.089 55.821 55.803 -0.119 0.000 0.787 274 Q CB -2.365 26.320 28.738 -0.088 0.000 1.158 274 Q HN 0.361 nan 8.270 nan 0.000 0.426 275 L N 0.100 121.227 121.223 -0.159 0.000 2.479 275 L HA 0.399 4.739 4.340 -0.000 0.000 0.249 275 L C 1.217 178.036 176.870 -0.086 0.000 1.178 275 L CA -0.715 54.042 54.840 -0.137 0.000 0.811 275 L CB 0.320 42.261 42.059 -0.196 0.000 1.187 275 L HN 0.159 nan 8.230 nan 0.000 0.480 276 R N 0.835 121.299 120.500 -0.059 0.000 2.590 276 R HA 0.067 4.407 4.340 -0.000 0.000 0.274 276 R C -1.586 174.695 176.300 -0.032 0.000 1.061 276 R CA -1.334 54.743 56.100 -0.038 0.000 1.081 276 R CB 0.249 30.534 30.300 -0.025 0.000 0.984 276 R HN 0.357 nan 8.270 nan 0.000 0.448 277 P HA -0.189 nan 4.420 nan 0.000 0.216 277 P C 0.389 177.685 177.300 -0.007 0.000 1.150 277 P CA 1.317 64.406 63.100 -0.018 0.000 0.837 277 P CB 0.095 31.786 31.700 -0.015 0.000 0.786 278 D N -1.003 119.394 120.400 -0.005 0.000 2.324 278 D HA 0.059 4.699 4.640 -0.000 0.000 0.235 278 D C 0.265 176.570 176.300 0.009 0.000 1.095 278 D CA -0.145 53.856 54.000 0.002 0.000 0.871 278 D CB -0.346 40.454 40.800 -0.000 0.000 0.906 278 D HN 0.022 nan 8.370 nan 0.000 0.522 279 A N 1.241 124.066 122.820 0.009 0.000 2.409 279 A HA 0.401 4.721 4.320 -0.000 0.000 0.267 279 A C 0.720 178.332 177.584 0.047 0.000 1.127 279 A CA -0.667 51.384 52.037 0.024 0.000 0.795 279 A CB 0.785 19.794 19.000 0.014 0.000 1.061 279 A HN 0.291 nan 8.150 nan 0.000 0.502 280 V N 1.936 121.882 119.914 0.053 0.000 2.637 280 V HA 0.547 4.667 4.120 -0.000 0.000 0.296 280 V C -0.069 176.080 176.094 0.093 0.000 1.046 280 V CA -0.328 62.005 62.300 0.057 0.000 1.066 280 V CB 0.752 32.599 31.823 0.040 0.000 0.968 280 V HN 0.565 nan 8.190 nan 0.000 0.483 281 V N 5.206 125.172 119.914 0.087 0.000 2.407 281 V HA 0.688 4.808 4.120 -0.000 0.000 0.291 281 V C 0.799 176.917 176.094 0.040 0.000 1.018 281 V CA -0.263 62.106 62.300 0.114 0.000 0.842 281 V CB 1.085 33.007 31.823 0.164 0.000 0.996 281 V HN 1.405 nan 8.190 nan 0.000 0.426 282 A N 3.625 126.437 122.820 -0.012 0.000 2.580 282 A HA 0.147 4.467 4.320 -0.000 0.000 0.244 282 A C 0.761 178.322 177.584 -0.039 0.000 1.045 282 A CA 0.748 52.756 52.037 -0.048 0.000 0.761 282 A CB -0.347 18.589 19.000 -0.107 0.000 0.962 282 A HN 0.980 nan 8.150 nan 0.000 0.512 283 N N 0.751 119.436 118.700 -0.025 0.000 2.232 283 N HA 0.022 4.762 4.740 -0.000 0.000 0.240 283 N C 0.672 176.172 175.510 -0.018 0.000 1.307 283 N CA 0.361 53.398 53.050 -0.021 0.000 0.859 283 N CB 0.349 38.836 38.487 -0.001 0.000 1.260 283 N HN 0.657 nan 8.380 nan 0.000 0.501 284 D N 0.440 120.824 120.400 -0.026 0.000 2.322 284 D HA -0.174 4.466 4.640 -0.000 0.000 0.210 284 D C 1.668 177.959 176.300 -0.015 0.000 0.983 284 D CA 0.757 54.750 54.000 -0.012 0.000 0.902 284 D CB -0.131 40.646 40.800 -0.038 0.000 0.905 284 D HN 0.564 nan 8.370 nan 0.000 0.483 285 I N -0.017 120.528 120.570 -0.041 0.000 2.502 285 I HA -0.264 3.906 4.170 -0.000 0.000 0.258 285 I C 2.001 178.082 176.117 -0.059 0.000 1.172 285 I CA 1.275 62.546 61.300 -0.048 0.000 1.430 285 I CB -0.132 37.833 38.000 -0.058 0.000 1.086 285 I HN 0.134 nan 8.210 nan 0.000 0.440 286 E N 0.191 120.351 120.200 -0.068 0.000 2.058 286 E HA -0.283 4.067 4.350 -0.000 0.000 0.194 286 E C 0.778 177.174 176.600 -0.340 0.000 0.997 286 E CA 1.690 57.989 56.400 -0.169 0.000 0.801 286 E CB -0.032 29.597 29.700 -0.119 0.000 0.746 286 E HN 0.690 nan 8.360 nan 0.000 0.450 287 H N -2.004 117.070 119.070 0.008 0.000 2.510 287 H HA 0.174 4.730 4.556 -0.000 0.000 0.266 287 H C 0.348 175.669 175.328 -0.013 0.000 1.146 287 H CA 0.605 56.651 56.048 -0.004 0.000 0.993 287 H CB 1.137 30.892 29.762 -0.011 0.000 1.727 287 H HN 0.146 nan 8.280 nan 0.000 0.590 288 T N -3.331 111.254 114.554 0.051 0.000 3.073 288 T HA 0.358 4.708 4.350 -0.000 0.000 0.264 288 T C 1.216 175.944 174.700 0.047 0.000 0.893 288 T CA 0.512 62.638 62.100 0.044 0.000 0.863 288 T CB 0.105 68.988 68.868 0.025 0.000 1.247 288 T HN 0.487 nan 8.240 nan 0.000 0.546 289 G N 2.337 111.149 108.800 0.020 0.000 2.601 289 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.252 289 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.252 289 G C -0.496 174.423 174.900 0.031 0.000 1.294 289 G CA -0.046 45.069 45.100 0.026 0.000 0.912 289 G HN 0.829 nan 8.290 nan 0.000 0.574 290 N N 1.124 119.850 118.700 0.044 0.000 2.439 290 N HA 0.473 5.213 4.740 -0.000 0.000 0.249 290 N C 1.020 176.689 175.510 0.265 0.000 1.003 290 N CA 0.498 53.610 53.050 0.104 0.000 0.942 290 N CB 0.774 39.261 38.487 0.000 0.000 1.115 290 N HN 0.956 nan 8.380 nan 0.000 0.505 291 T N 0.414 115.077 114.554 0.182 0.000 3.258 291 T HA 0.180 4.530 4.350 -0.000 0.000 0.263 291 T C 0.985 175.801 174.700 0.194 0.000 0.983 291 T CA -0.053 62.158 62.100 0.186 0.000 0.907 291 T CB -0.324 68.596 68.868 0.086 0.000 1.096 291 T HN 0.445 nan 8.240 nan 0.000 0.556 292 S N 2.094 117.995 115.700 0.335 0.000 4.108 292 S HA -0.417 4.053 4.470 -0.000 0.000 0.550 292 S C 2.109 176.886 174.600 0.295 0.000 1.916 292 S CA 2.198 60.602 58.200 0.339 0.000 4.207 292 S CB -1.624 61.667 63.200 0.152 0.000 0.522 292 S HN 1.478 nan 8.310 nan 0.000 0.534 293 A N 0.906 123.838 122.820 0.186 0.000 1.986 293 A HA 0.137 4.457 4.320 -0.000 0.000 0.220 293 A C 2.464 180.118 177.584 0.117 0.000 1.171 293 A CA 2.913 55.055 52.037 0.174 0.000 0.640 293 A CB -1.295 17.785 19.000 0.134 0.000 0.811 293 A HN 1.676 nan 8.150 nan 0.000 0.451 294 A N -1.332 121.520 122.820 0.054 0.000 2.178 294 A HA 0.209 4.529 4.320 -0.000 0.000 0.211 294 A C 2.152 179.656 177.584 -0.134 0.000 1.157 294 A CA 1.317 53.336 52.037 -0.030 0.000 0.780 294 A CB -0.645 18.361 19.000 0.009 0.000 0.828 294 A HN 0.541 nan 8.150 nan 0.000 0.476 295 S N 0.534 116.136 115.700 -0.163 0.000 2.389 295 S HA -0.238 4.232 4.470 -0.000 0.000 0.229 295 S C 1.893 176.284 174.600 -0.347 0.000 1.048 295 S CA 2.012 60.014 58.200 -0.330 0.000 1.117 295 S CB -0.487 62.230 63.200 -0.804 0.000 1.020 295 S HN 0.531 nan 8.310 nan 0.000 0.430 296 I N 2.098 122.445 120.570 -0.371 0.000 2.179 296 I HA -0.104 4.066 4.170 -0.000 0.000 0.242 296 I C -0.803 175.042 176.117 -0.453 0.000 1.088 296 I CA 1.244 62.332 61.300 -0.354 0.000 1.357 296 I CB -1.378 36.480 38.000 -0.237 0.000 1.051 296 I HN 0.337 nan 8.210 nan 0.000 0.409 297 P HA -0.171 nan 4.420 nan 0.000 0.216 297 P C 1.928 179.052 177.300 -0.294 0.000 1.153 297 P CA 1.522 64.251 63.100 -0.618 0.000 0.858 297 P CB 0.022 31.341 31.700 -0.634 0.000 0.789 298 L N -1.471 119.615 121.223 -0.229 0.000 2.141 298 L HA -0.118 4.222 4.340 -0.000 0.000 0.209 298 L C 2.461 179.254 176.870 -0.128 0.000 1.094 298 L CA 1.280 56.037 54.840 -0.138 0.000 0.763 298 L CB -1.078 40.919 42.059 -0.104 0.000 0.908 298 L HN -0.053 nan 8.230 nan 0.000 0.437 299 A N 0.007 122.729 122.820 -0.164 0.000 1.877 299 A HA -0.237 4.083 4.320 -0.000 0.000 0.216 299 A C 2.305 179.825 177.584 -0.108 0.000 1.186 299 A CA 1.754 53.709 52.037 -0.136 0.000 0.620 299 A CB -0.438 18.459 19.000 -0.173 0.000 0.822 299 A HN 0.296 nan 8.150 nan 0.000 0.443 300 M N -0.545 118.980 119.600 -0.125 0.000 2.059 300 M HA -0.160 4.320 4.480 -0.000 0.000 0.259 300 M C 2.601 178.866 176.300 -0.058 0.000 1.072 300 M CA 1.648 56.898 55.300 -0.082 0.000 1.117 300 M CB -0.553 31.995 32.600 -0.087 0.000 1.320 300 M HN 0.452 nan 8.290 nan 0.000 0.408 301 A N -0.015 122.765 122.820 -0.068 0.000 1.927 301 A HA -0.251 4.069 4.320 -0.000 0.000 0.220 301 A C 2.124 179.688 177.584 -0.034 0.000 1.185 301 A CA 2.127 54.138 52.037 -0.043 0.000 0.639 301 A CB -0.896 18.076 19.000 -0.046 0.000 0.820 301 A HN 0.567 nan 8.150 nan 0.000 0.451 302 E N -0.407 119.768 120.200 -0.043 0.000 2.106 302 E HA -0.158 4.192 4.350 -0.000 0.000 0.192 302 E C 1.860 178.448 176.600 -0.021 0.000 0.984 302 E CA 1.091 57.472 56.400 -0.030 0.000 0.806 302 E CB -0.244 29.437 29.700 -0.032 0.000 0.750 302 E HN 0.408 nan 8.360 nan 0.000 0.458 303 L N 0.750 121.959 121.223 -0.024 0.000 2.093 303 L HA -0.110 4.230 4.340 -0.000 0.000 0.208 303 L C 2.478 179.344 176.870 -0.007 0.000 1.085 303 L CA 1.137 55.969 54.840 -0.013 0.000 0.755 303 L CB -0.593 41.458 42.059 -0.014 0.000 0.904 303 L HN 0.166 nan 8.230 nan 0.000 0.435 304 L N -1.556 119.661 121.223 -0.009 0.000 2.072 304 L HA -0.161 4.179 4.340 -0.000 0.000 0.205 304 L C 2.435 179.303 176.870 -0.003 0.000 1.079 304 L CA 1.545 56.383 54.840 -0.004 0.000 0.752 304 L CB -1.097 40.961 42.059 -0.002 0.000 0.906 304 L HN 0.359 nan 8.230 nan 0.000 0.436 305 T N -2.861 111.689 114.554 -0.007 0.000 2.759 305 T HA -0.204 4.146 4.350 -0.000 0.000 0.269 305 T C 1.738 176.434 174.700 -0.006 0.000 1.042 305 T CA 1.808 63.904 62.100 -0.007 0.000 1.140 305 T CB -0.989 67.872 68.868 -0.011 0.000 0.864 305 T HN 0.472 nan 8.240 nan 0.000 0.455 306 T N -1.454 113.096 114.554 -0.006 0.000 3.118 306 T HA 0.386 4.736 4.350 -0.000 0.000 0.260 306 T C 2.042 176.741 174.700 -0.001 0.000 1.139 306 T CA 0.695 62.792 62.100 -0.005 0.000 1.085 306 T CB -0.644 68.222 68.868 -0.003 0.000 0.934 306 T HN 0.835 nan 8.240 nan 0.000 0.518 307 G N 0.985 109.785 108.800 -0.000 0.000 2.212 307 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.266 307 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.266 307 G C 1.324 176.227 174.900 0.004 0.000 0.978 307 G CA 0.501 45.603 45.100 0.002 0.000 0.632 307 G HN 1.108 nan 8.290 nan 0.000 0.537 308 A N -0.118 122.704 122.820 0.004 0.000 1.927 308 A HA 0.360 4.680 4.320 -0.000 0.000 0.220 308 A C 1.759 179.349 177.584 0.010 0.000 1.185 308 A CA 2.480 54.521 52.037 0.008 0.000 0.639 308 A CB -0.408 18.597 19.000 0.008 0.000 0.820 308 A HN 2.280 nan 8.150 nan 0.000 0.451 309 A N -1.152 121.674 122.820 0.009 0.000 2.355 309 A HA 0.674 4.994 4.320 -0.000 0.000 0.324 309 A C -0.453 177.137 177.584 0.009 0.000 1.117 309 A CA -0.740 51.304 52.037 0.012 0.000 0.785 309 A CB 0.944 19.951 19.000 0.013 0.000 1.254 309 A HN 0.286 nan 8.150 nan 0.000 0.453 310 K N 1.575 121.982 120.400 0.011 0.000 2.208 310 K HA 0.593 4.913 4.320 -0.000 0.000 0.247 310 K C -2.939 173.668 176.600 0.012 0.000 0.953 310 K CA -1.916 54.376 56.287 0.009 0.000 0.837 310 K CB 1.269 33.773 32.500 0.007 0.000 1.131 310 K HN 0.327 nan 8.250 nan 0.000 0.431 311 P HA 0.023 nan 4.420 nan 0.000 0.264 311 P C 0.446 177.755 177.300 0.015 0.000 1.193 311 P CA 0.928 64.038 63.100 0.017 0.000 0.763 311 P CB 0.696 32.406 31.700 0.018 0.000 0.810 312 G N 2.365 111.176 108.800 0.019 0.000 2.284 312 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.216 312 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.216 312 G C 0.053 174.959 174.900 0.009 0.000 1.009 312 G CA -0.419 44.688 45.100 0.012 0.000 0.625 312 G HN 0.487 nan 8.290 nan 0.000 0.501 313 D N 0.668 121.076 120.400 0.013 0.000 2.506 313 D HA 0.297 4.937 4.640 -0.000 0.000 0.234 313 D C 0.526 176.839 176.300 0.023 0.000 1.143 313 D CA 0.057 54.067 54.000 0.016 0.000 0.871 313 D CB 0.967 41.779 40.800 0.020 0.000 1.190 313 D HN 0.275 nan 8.370 nan 0.000 0.459 314 L N 1.958 123.194 121.223 0.022 0.000 2.313 314 L HA 0.426 4.766 4.340 -0.000 0.000 0.282 314 L C -0.316 176.583 176.870 0.049 0.000 1.092 314 L CA -0.121 54.737 54.840 0.030 0.000 0.831 314 L CB 0.473 42.544 42.059 0.020 0.000 1.159 314 L HN 0.392 nan 8.230 nan 0.000 0.442 315 A N 5.832 128.689 122.820 0.062 0.000 2.374 315 A HA 0.651 4.971 4.320 -0.000 0.000 0.317 315 A C -1.367 176.282 177.584 0.109 0.000 1.094 315 A CA -0.643 51.446 52.037 0.086 0.000 0.765 315 A CB 1.256 20.297 19.000 0.070 0.000 1.268 315 A HN 0.709 nan 8.150 nan 0.000 0.438 316 L N 3.069 124.393 121.223 0.169 0.000 2.298 316 L HA 0.553 4.893 4.340 -0.000 0.000 0.284 316 L C -1.458 175.518 176.870 0.177 0.000 1.013 316 L CA -0.641 54.324 54.840 0.208 0.000 0.824 316 L CB 0.856 43.107 42.059 0.320 0.000 1.221 316 L HN 0.693 nan 8.230 nan 0.000 0.418 317 L N 6.403 127.701 121.223 0.124 0.000 2.295 317 L HA 0.538 4.878 4.340 -0.000 0.000 0.285 317 L C -0.489 176.447 176.870 0.109 0.000 1.035 317 L CA -0.461 54.428 54.840 0.082 0.000 0.806 317 L CB 1.857 43.994 42.059 0.130 0.000 1.214 317 L HN 0.546 nan 8.230 nan 0.000 0.426 318 I N 2.647 123.263 120.570 0.076 0.000 2.517 318 I HA 0.338 4.508 4.170 -0.000 0.000 0.280 318 I C 0.188 176.465 176.117 0.266 0.000 1.061 318 I CA -0.276 61.123 61.300 0.165 0.000 1.091 318 I CB 1.833 39.943 38.000 0.183 0.000 1.205 318 I HN 0.653 nan 8.210 nan 0.000 0.459 319 G N 5.446 114.427 108.800 0.302 0.000 2.371 319 G HA2 0.689 4.648 3.960 -0.000 0.000 0.326 319 G HA3 0.689 4.648 3.960 -0.000 0.000 0.326 319 G C -1.425 173.727 174.900 0.421 0.000 1.127 319 G CA -0.275 45.042 45.100 0.362 0.000 0.885 319 G HN 0.575 nan 8.290 nan 0.000 0.477 320 Y N -0.662 119.727 120.300 0.149 0.000 2.552 320 Y HA 0.820 5.370 4.550 -0.000 0.000 0.337 320 Y C 0.123 176.040 175.900 0.028 0.000 1.094 320 Y CA -0.987 57.237 58.100 0.205 0.000 1.028 320 Y CB 1.327 39.889 38.460 0.170 0.000 1.321 320 Y HN 1.183 nan 8.280 nan 0.000 0.456 321 G N 0.421 109.376 108.800 0.257 0.000 2.356 321 G HA2 0.585 4.545 3.960 -0.000 0.000 0.281 321 G HA3 0.585 4.545 3.960 -0.000 0.000 0.281 321 G C -0.987 173.940 174.900 0.045 0.000 1.246 321 G CA -0.438 44.683 45.100 0.035 0.000 0.889 321 G HN 1.356 nan 8.290 nan 0.000 0.486 322 A N -1.001 121.818 122.820 -0.002 0.000 2.639 322 A HA 0.463 4.783 4.320 -0.000 0.000 0.229 322 A C 2.073 179.622 177.584 -0.058 0.000 1.062 322 A CA 2.665 54.681 52.037 -0.034 0.000 0.761 322 A CB -0.667 18.314 19.000 -0.032 0.000 0.988 322 A HN 2.907 nan 8.150 nan 0.000 0.510 323 G N -0.545 108.199 108.800 -0.093 0.000 2.353 323 G HA2 -0.032 3.928 3.960 -0.000 0.000 0.258 323 G HA3 -0.032 3.928 3.960 -0.000 0.000 0.258 323 G C 0.520 175.321 174.900 -0.165 0.000 1.013 323 G CA 0.550 45.587 45.100 -0.104 0.000 0.622 323 G HN 2.243 nan 8.290 nan 0.000 0.535 324 L N -0.524 120.571 121.223 -0.214 0.000 3.088 324 L HA 0.014 4.354 4.340 -0.000 0.000 0.711 324 L C 0.495 177.246 176.870 -0.198 0.000 1.162 324 L CA 1.223 55.785 54.840 -0.464 0.000 1.304 324 L CB -1.629 39.963 42.059 -0.779 0.000 1.913 324 L HN 1.629 nan 8.230 nan 0.000 0.917 325 S N 1.176 116.933 115.700 0.095 0.000 2.549 325 S HA 0.968 5.438 4.470 -0.000 0.000 0.280 325 S C -0.713 174.186 174.600 0.498 0.000 1.109 325 S CA -0.562 57.791 58.200 0.256 0.000 0.905 325 S CB 2.668 65.970 63.200 0.170 0.000 1.081 325 S HN 0.813 nan 8.310 nan 0.000 0.477 326 Y N -1.168 119.380 120.300 0.415 0.000 2.615 326 Y HA 0.943 5.493 4.550 -0.000 0.000 0.341 326 Y C -0.978 174.945 175.900 0.039 0.000 1.089 326 Y CA -1.433 56.841 58.100 0.290 0.000 1.049 326 Y CB 1.134 39.752 38.460 0.263 0.000 1.296 326 Y HN 1.112 nan 8.280 nan 0.000 0.470 327 A N 1.288 124.196 122.820 0.147 0.000 2.491 327 A HA 0.906 5.226 4.320 -0.000 0.000 0.293 327 A C -1.631 176.001 177.584 0.080 0.000 1.047 327 A CA -0.119 51.837 52.037 -0.136 0.000 0.735 327 A CB 0.845 19.563 19.000 -0.470 0.000 1.281 327 A HN 1.833 nan 8.150 nan 0.000 0.398 328 A N 2.329 125.195 122.820 0.076 0.000 2.475 328 A HA 0.942 5.262 4.320 -0.000 0.000 0.301 328 A C -0.863 176.755 177.584 0.056 0.000 1.059 328 A CA -0.431 51.664 52.037 0.098 0.000 0.710 328 A CB 1.620 20.695 19.000 0.124 0.000 1.288 328 A HN 1.641 nan 8.150 nan 0.000 0.408 329 Q N 0.461 120.303 119.800 0.069 0.000 2.578 329 Q HA 0.571 4.911 4.340 -0.000 0.000 0.284 329 Q C -2.015 174.029 176.000 0.072 0.000 0.960 329 Q CA -0.759 55.076 55.803 0.054 0.000 0.809 329 Q CB 1.289 30.044 28.738 0.029 0.000 1.462 329 Q HN 0.558 nan 8.270 nan 0.000 0.392 330 V N 1.360 121.310 119.914 0.060 0.000 2.539 330 V HA 0.731 4.851 4.120 -0.000 0.000 0.292 330 V C 0.245 176.375 176.094 0.060 0.000 1.045 330 V CA -0.190 62.149 62.300 0.065 0.000 0.945 330 V CB 1.301 33.156 31.823 0.052 0.000 0.993 330 V HN 0.702 nan 8.190 nan 0.000 0.464 331 V N 3.000 122.954 119.914 0.066 0.000 3.232 331 V HA 0.705 4.825 4.120 -0.000 0.000 0.303 331 V C -1.033 175.097 176.094 0.059 0.000 1.311 331 V CA -1.232 61.107 62.300 0.064 0.000 1.061 331 V CB 2.531 34.400 31.823 0.077 0.000 1.085 331 V HN 0.732 nan 8.190 nan 0.000 0.447 332 R N 2.043 122.576 120.500 0.056 0.000 2.474 332 R HA 0.605 4.945 4.340 -0.000 0.000 0.295 332 R C -0.248 176.083 176.300 0.050 0.000 0.980 332 R CA -0.903 55.225 56.100 0.047 0.000 0.934 332 R CB 1.566 31.893 30.300 0.045 0.000 1.101 332 R HN 0.742 nan 8.270 nan 0.000 0.469 333 M N 0.000 119.625 119.600 0.042 0.000 2.572 333 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 333 M CA 0.000 55.324 55.300 0.040 0.000 0.988 333 M CB 0.000 32.617 32.600 0.029 0.000 1.302 333 M HN 0.000 nan 8.290 nan 0.000 0.411