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 3o4v_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKIGIIGAME EEVTLLRDKI ENRQTISLGG CEIYTGQLNG TEVALLKSGI DATA SEQUENCE GKVAAALGAT LLLEHCKPDV IINTGSAGGL APTLKVGDIV VSDEARYHDA DATA SEQUENCE DVTAFGYEYG QLPGCPAGFK ADDKLIAAAE ACIAELNLNA VRGLIVSGDA DATA SEQUENCE FINGSVGLAK IRHNFPQAIA VEMEATAIAH VCHNFNVPFV VVRAISDVAD DATA SEQUENCE QQSHLSFDEF LAVAAKQSSL MVESLVQKLA HG 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.288 176.300 -0.020 0.000 1.140 1 M CA 0.000 55.282 55.300 -0.029 0.000 0.988 1 M CB 0.000 32.566 32.600 -0.057 0.000 1.302 2 K N 5.322 125.715 120.400 -0.012 0.000 2.358 2 K HA 0.665 4.984 4.320 -0.000 0.000 0.260 2 K C -1.676 174.922 176.600 -0.003 0.000 0.956 2 K CA -0.515 55.770 56.287 -0.004 0.000 0.834 2 K CB 1.204 33.703 32.500 -0.001 0.000 1.102 2 K HN 0.720 nan 8.250 nan 0.000 0.431 3 I N 3.364 123.936 120.570 0.002 0.000 2.321 3 I HA 0.262 4.432 4.170 -0.000 0.000 0.291 3 I C 0.675 176.801 176.117 0.015 0.000 0.998 3 I CA -0.793 60.511 61.300 0.007 0.000 1.227 3 I CB 1.764 39.767 38.000 0.006 0.000 1.368 3 I HN 0.695 nan 8.210 nan 0.000 0.466 4 G N 7.261 116.070 108.800 0.015 0.000 2.372 4 G HA2 0.681 4.641 3.960 -0.000 0.000 0.283 4 G HA3 0.681 4.641 3.960 -0.000 0.000 0.283 4 G C -0.632 174.285 174.900 0.028 0.000 1.177 4 G CA -0.304 44.805 45.100 0.015 0.000 0.842 4 G HN 0.522 nan 8.290 nan 0.000 0.503 5 I N 1.511 122.100 120.570 0.032 0.000 2.582 5 I HA 0.422 4.592 4.170 -0.000 0.000 0.292 5 I C -0.629 175.513 176.117 0.041 0.000 1.066 5 I CA -0.652 60.674 61.300 0.043 0.000 1.053 5 I CB 2.503 40.533 38.000 0.051 0.000 1.241 5 I HN 0.223 nan 8.210 nan 0.000 0.421 6 I N 4.290 124.885 120.570 0.041 0.000 2.499 6 I HA 0.634 4.803 4.170 -0.000 0.000 0.288 6 I C 0.039 176.184 176.117 0.046 0.000 1.048 6 I CA -0.374 60.946 61.300 0.033 0.000 1.062 6 I CB 2.113 40.120 38.000 0.012 0.000 1.238 6 I HN 0.670 nan 8.210 nan 0.000 0.426 7 G N 2.798 111.631 108.800 0.056 0.000 2.533 7 G HA2 0.651 4.611 3.960 -0.000 0.000 0.304 7 G HA3 0.651 4.611 3.960 -0.000 0.000 0.304 7 G C 0.112 175.048 174.900 0.061 0.000 1.263 7 G CA -0.113 45.024 45.100 0.063 0.000 0.964 7 G HN 0.681 nan 8.290 nan 0.000 0.479 8 A N 0.993 123.854 122.820 0.068 0.000 1.862 8 A HA 0.413 4.732 4.320 -0.000 0.000 0.211 8 A C 1.363 178.990 177.584 0.072 0.000 1.220 8 A CA 0.587 52.662 52.037 0.063 0.000 0.616 8 A CB -0.341 18.701 19.000 0.071 0.000 0.878 8 A HN 0.580 nan 8.150 nan 0.000 0.453 9 M N -0.268 119.386 119.600 0.091 0.000 2.255 9 M HA 0.163 4.642 4.480 -0.000 0.000 0.336 9 M C 1.047 177.393 176.300 0.077 0.000 1.135 9 M CA -0.083 55.272 55.300 0.091 0.000 1.145 9 M CB 0.975 33.649 32.600 0.123 0.000 1.473 9 M HN 0.558 nan 8.290 nan 0.000 0.462 10 E N 1.055 121.295 120.200 0.066 0.000 2.110 10 E HA -0.250 4.100 4.350 -0.000 0.000 0.193 10 E C 1.521 178.143 176.600 0.037 0.000 0.988 10 E CA 1.642 58.077 56.400 0.057 0.000 0.804 10 E CB 0.224 29.951 29.700 0.046 0.000 0.745 10 E HN 0.677 nan 8.360 nan 0.000 0.458 11 E N 0.976 121.197 120.200 0.034 0.000 2.204 11 E HA -0.183 4.167 4.350 -0.000 0.000 0.194 11 E C 1.358 177.969 176.600 0.018 0.000 0.989 11 E CA 1.348 57.755 56.400 0.012 0.000 0.824 11 E CB 0.011 29.710 29.700 -0.001 0.000 0.756 11 E HN 0.359 nan 8.360 nan 0.000 0.477 12 E N -0.731 119.495 120.200 0.044 0.000 2.427 12 E HA -0.051 4.299 4.350 -0.000 0.000 0.196 12 E C 1.598 178.226 176.600 0.046 0.000 1.028 12 E CA 0.904 57.334 56.400 0.051 0.000 0.864 12 E CB 0.434 30.181 29.700 0.078 0.000 0.813 12 E HN 0.365 nan 8.360 nan 0.000 0.514 13 V N -3.711 116.230 119.914 0.044 0.000 3.604 13 V HA 0.112 4.232 4.120 -0.000 0.000 0.277 13 V C 1.953 178.039 176.094 -0.013 0.000 1.399 13 V CA 0.625 62.951 62.300 0.043 0.000 1.034 13 V CB 0.470 32.355 31.823 0.105 0.000 0.824 13 V HN 0.031 nan 8.190 nan 0.000 0.439 14 T N 1.198 115.736 114.554 -0.026 0.000 2.759 14 T HA -0.098 4.252 4.350 -0.000 0.000 0.269 14 T C 1.744 176.402 174.700 -0.070 0.000 1.042 14 T CA 2.514 64.573 62.100 -0.069 0.000 1.140 14 T CB -0.482 68.355 68.868 -0.052 0.000 0.864 14 T HN 0.564 nan 8.240 nan 0.000 0.455 15 L N 0.255 121.454 121.223 -0.039 0.000 2.046 15 L HA -0.013 4.327 4.340 -0.000 0.000 0.208 15 L C 2.614 179.463 176.870 -0.034 0.000 1.077 15 L CA 1.163 55.983 54.840 -0.033 0.000 0.747 15 L CB -0.572 41.477 42.059 -0.017 0.000 0.896 15 L HN 0.275 nan 8.230 nan 0.000 0.432 16 L N -0.483 120.724 121.223 -0.025 0.000 2.056 16 L HA -0.177 4.163 4.340 -0.000 0.000 0.207 16 L C 2.843 179.684 176.870 -0.047 0.000 1.078 16 L CA 1.111 55.941 54.840 -0.017 0.000 0.749 16 L CB -0.535 41.530 42.059 0.010 0.000 0.901 16 L HN 0.241 nan 8.230 nan 0.000 0.433 17 R N 0.455 120.892 120.500 -0.104 0.000 2.105 17 R HA -0.240 4.100 4.340 -0.000 0.000 0.239 17 R C 1.924 178.120 176.300 -0.173 0.000 1.135 17 R CA 2.083 58.047 56.100 -0.227 0.000 0.967 17 R CB -0.248 29.775 30.300 -0.462 0.000 0.861 17 R HN 0.271 nan 8.270 nan 0.000 0.442 18 D N 0.086 120.412 120.400 -0.124 0.000 2.264 18 D HA -0.108 4.532 4.640 -0.000 0.000 0.208 18 D C 1.078 177.344 176.300 -0.056 0.000 0.966 18 D CA 1.154 55.101 54.000 -0.088 0.000 0.864 18 D CB 0.208 40.967 40.800 -0.067 0.000 0.933 18 D HN 0.246 nan 8.370 nan 0.000 0.499 19 K N -0.572 119.802 120.400 -0.044 0.000 2.393 19 K HA 0.187 4.507 4.320 -0.000 0.000 0.193 19 K C 0.286 176.878 176.600 -0.012 0.000 1.026 19 K CA -0.102 56.172 56.287 -0.022 0.000 1.064 19 K CB 0.806 33.299 32.500 -0.012 0.000 0.833 19 K HN 0.200 nan 8.250 nan 0.000 0.521 20 I N 2.577 123.137 120.570 -0.016 0.000 2.452 20 I HA -0.011 4.159 4.170 -0.000 0.000 0.287 20 I C 0.359 176.480 176.117 0.006 0.000 1.079 20 I CA 0.225 61.529 61.300 0.006 0.000 1.387 20 I CB 0.522 38.535 38.000 0.021 0.000 1.404 20 I HN 0.093 nan 8.210 nan 0.000 0.522 21 E N 5.539 125.747 120.200 0.013 0.000 2.254 21 E HA 0.258 4.607 4.350 -0.000 0.000 0.261 21 E C -0.060 176.552 176.600 0.020 0.000 1.051 21 E CA -0.718 55.689 56.400 0.012 0.000 0.902 21 E CB 0.683 30.388 29.700 0.009 0.000 1.168 21 E HN 0.493 nan 8.360 nan 0.000 0.423 22 N N 1.437 120.147 118.700 0.017 0.000 2.721 22 N HA -0.216 4.524 4.740 -0.000 0.000 0.249 22 N C -0.642 174.885 175.510 0.029 0.000 1.072 22 N CA 0.827 53.889 53.050 0.021 0.000 0.710 22 N CB -1.166 37.334 38.487 0.021 0.000 0.993 22 N HN 0.441 nan 8.380 nan 0.000 0.547 23 R N 0.855 121.374 120.500 0.031 0.000 2.390 23 R HA 0.248 4.588 4.340 -0.000 0.000 0.291 23 R C -0.114 176.222 176.300 0.060 0.000 1.070 23 R CA 0.148 56.279 56.100 0.051 0.000 1.014 23 R CB 0.684 31.009 30.300 0.041 0.000 1.007 23 R HN 0.200 nan 8.270 nan 0.000 0.466 24 Q N 1.273 121.119 119.800 0.077 0.000 2.423 24 Q HA 0.356 4.696 4.340 -0.000 0.000 0.278 24 Q C -1.245 174.809 176.000 0.091 0.000 1.097 24 Q CA -0.911 54.931 55.803 0.065 0.000 0.809 24 Q CB 2.995 31.755 28.738 0.037 0.000 1.391 24 Q HN 0.524 nan 8.270 nan 0.000 0.428 25 T N 1.696 116.291 114.554 0.068 0.000 2.807 25 T HA 0.563 4.913 4.350 -0.000 0.000 0.279 25 T C -0.414 174.255 174.700 -0.053 0.000 0.993 25 T CA -0.465 61.654 62.100 0.031 0.000 0.970 25 T CB 0.529 69.464 68.868 0.112 0.000 0.950 25 T HN 0.324 nan 8.240 nan 0.000 0.441 26 I N 2.218 122.705 120.570 -0.139 0.000 2.359 26 I HA 0.462 4.632 4.170 -0.000 0.000 0.294 26 I C 0.321 176.328 176.117 -0.184 0.000 0.987 26 I CA -0.578 60.636 61.300 -0.144 0.000 1.225 26 I CB 1.699 39.597 38.000 -0.169 0.000 1.366 26 I HN 0.472 nan 8.210 nan 0.000 0.466 27 S N 7.688 123.306 115.700 -0.137 0.000 2.640 27 S HA 0.726 5.196 4.470 -0.000 0.000 0.320 27 S C -0.900 173.626 174.600 -0.123 0.000 1.097 27 S CA -0.444 57.682 58.200 -0.123 0.000 1.092 27 S CB 0.390 63.547 63.200 -0.072 0.000 0.988 27 S HN 0.502 nan 8.310 nan 0.000 0.470 28 L N 3.643 124.781 121.223 -0.143 0.000 2.565 28 L HA 0.511 4.850 4.340 -0.000 0.000 0.261 28 L C 0.676 177.476 176.870 -0.116 0.000 0.932 28 L CA -0.266 54.488 54.840 -0.143 0.000 0.878 28 L CB 1.764 43.675 42.059 -0.247 0.000 1.333 28 L HN 0.889 nan 8.230 nan 0.000 0.409 29 G N 2.125 110.878 108.800 -0.078 0.000 2.225 29 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.267 29 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.267 29 G C 0.941 175.808 174.900 -0.054 0.000 1.024 29 G CA 0.782 45.846 45.100 -0.059 0.000 0.784 29 G HN 1.730 nan 8.290 nan 0.000 0.507 30 G N -2.524 106.245 108.800 -0.053 0.000 2.162 30 G HA2 -0.013 3.947 3.960 -0.000 0.000 0.260 30 G HA3 -0.013 3.947 3.960 -0.000 0.000 0.260 30 G C 1.195 176.065 174.900 -0.051 0.000 0.976 30 G CA 1.498 46.572 45.100 -0.042 0.000 0.655 30 G HN 2.510 nan 8.290 nan 0.000 0.533 31 C N -0.946 118.308 119.300 -0.077 0.000 2.779 31 C HA 0.921 5.380 4.460 -0.000 0.000 0.314 31 C C -0.190 174.711 174.990 -0.147 0.000 1.231 31 C CA -1.240 57.722 59.018 -0.093 0.000 1.652 31 C CB 2.135 29.819 27.740 -0.094 0.000 2.198 31 C HN 0.431 nan 8.230 nan 0.000 0.483 32 E N 1.083 121.168 120.200 -0.192 0.000 2.212 32 E HA 0.667 5.017 4.350 -0.000 0.000 0.268 32 E C -1.168 175.105 176.600 -0.546 0.000 0.902 32 E CA -0.440 55.744 56.400 -0.360 0.000 0.779 32 E CB 2.240 31.728 29.700 -0.354 0.000 1.172 32 E HN 0.674 nan 8.360 nan 0.000 0.409 33 I N 2.776 122.984 120.570 -0.603 0.000 2.436 33 I HA 0.282 4.452 4.170 -0.000 0.000 0.289 33 I C -1.224 174.523 176.117 -0.617 0.000 1.010 33 I CA -0.804 60.180 61.300 -0.526 0.000 1.098 33 I CB 1.095 38.936 38.000 -0.266 0.000 1.266 33 I HN 0.444 nan 8.210 nan 0.000 0.434 34 Y N 3.695 123.986 120.300 -0.016 0.000 2.331 34 Y HA 0.462 5.012 4.550 -0.000 0.000 0.338 34 Y C 0.690 176.588 175.900 -0.005 0.000 0.976 34 Y CA -0.930 57.164 58.100 -0.009 0.000 1.137 34 Y CB 1.627 40.084 38.460 -0.006 0.000 1.172 34 Y HN 0.474 nan 8.280 nan 0.000 0.478 35 T N -0.050 114.565 114.554 0.102 0.000 2.925 35 T HA 0.945 5.295 4.350 -0.000 0.000 0.285 35 T C 0.328 175.070 174.700 0.070 0.000 1.021 35 T CA -0.125 62.013 62.100 0.064 0.000 1.042 35 T CB 1.917 70.805 68.868 0.032 0.000 1.037 35 T HN 1.069 nan 8.240 nan 0.000 0.481 36 G N 1.074 109.907 108.800 0.054 0.000 2.373 36 G HA2 0.313 4.272 3.960 -0.000 0.000 0.250 36 G HA3 0.313 4.272 3.960 -0.000 0.000 0.250 36 G C -1.970 172.955 174.900 0.042 0.000 1.304 36 G CA -0.931 44.196 45.100 0.045 0.000 0.948 36 G HN 0.860 nan 8.290 nan 0.000 0.474 37 Q N -0.586 119.237 119.800 0.038 0.000 2.337 37 Q HA 0.663 5.003 4.340 -0.000 0.000 0.266 37 Q C -1.260 174.763 176.000 0.038 0.000 1.023 37 Q CA -0.757 55.070 55.803 0.040 0.000 0.829 37 Q CB 2.775 31.536 28.738 0.038 0.000 1.306 37 Q HN 0.513 nan 8.270 nan 0.000 0.449 38 L N 3.772 125.022 121.223 0.045 0.000 2.294 38 L HA 0.371 4.711 4.340 -0.000 0.000 0.283 38 L C -0.719 176.182 176.870 0.051 0.000 1.015 38 L CA -0.015 54.849 54.840 0.041 0.000 0.831 38 L CB 0.686 42.769 42.059 0.040 0.000 1.217 38 L HN 0.607 nan 8.230 nan 0.000 0.420 39 N N 4.553 123.273 118.700 0.034 0.000 2.707 39 N HA -0.238 4.502 4.740 -0.000 0.000 0.253 39 N C 0.971 176.503 175.510 0.037 0.000 0.998 39 N CA 1.224 54.290 53.050 0.025 0.000 0.751 39 N CB -1.073 37.431 38.487 0.027 0.000 0.920 39 N HN 1.193 nan 8.380 nan 0.000 0.539 40 G N -2.272 106.556 108.800 0.046 0.000 2.157 40 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.248 40 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.248 40 G C 0.100 175.097 174.900 0.161 0.000 0.979 40 G CA 0.649 45.786 45.100 0.062 0.000 0.650 40 G HN 0.524 nan 8.290 nan 0.000 0.529 41 T N 0.429 115.079 114.554 0.160 0.000 2.797 41 T HA 0.530 4.880 4.350 -0.000 0.000 0.279 41 T C -0.139 174.599 174.700 0.065 0.000 0.991 41 T CA -0.393 61.785 62.100 0.130 0.000 0.979 41 T CB 2.132 71.059 68.868 0.097 0.000 0.943 41 T HN 0.351 nan 8.240 nan 0.000 0.444 42 E N 2.586 122.812 120.200 0.043 0.000 2.366 42 E HA 0.345 4.695 4.350 -0.000 0.000 0.266 42 E C -0.289 176.327 176.600 0.026 0.000 1.015 42 E CA -0.270 56.149 56.400 0.032 0.000 0.906 42 E CB 0.260 29.974 29.700 0.023 0.000 0.979 42 E HN 0.498 nan 8.360 nan 0.000 0.443 43 V N 0.876 120.809 119.914 0.033 0.000 3.102 43 V HA 0.977 5.097 4.120 -0.000 0.000 0.312 43 V C -0.875 175.240 176.094 0.036 0.000 1.135 43 V CA -0.694 61.626 62.300 0.033 0.000 1.022 43 V CB 1.878 33.726 31.823 0.042 0.000 1.056 43 V HN 0.733 nan 8.190 nan 0.000 0.436 44 A N 2.936 125.775 122.820 0.032 0.000 2.411 44 A HA 0.789 5.109 4.320 -0.000 0.000 0.285 44 A C -1.298 176.306 177.584 0.034 0.000 1.129 44 A CA -0.421 51.633 52.037 0.027 0.000 0.736 44 A CB 1.272 20.273 19.000 0.003 0.000 1.186 44 A HN 1.589 nan 8.150 nan 0.000 0.445 45 L N 3.514 124.779 121.223 0.071 0.000 2.280 45 L HA 0.740 5.079 4.340 -0.000 0.000 0.287 45 L C -1.004 175.901 176.870 0.058 0.000 1.023 45 L CA -0.658 54.249 54.840 0.111 0.000 0.819 45 L CB 1.225 43.415 42.059 0.218 0.000 1.212 45 L HN 0.651 nan 8.230 nan 0.000 0.420 46 L N 5.181 126.415 121.223 0.018 0.000 2.295 46 L HA 0.490 4.830 4.340 -0.000 0.000 0.285 46 L C -0.372 176.510 176.870 0.020 0.000 1.035 46 L CA -0.131 54.681 54.840 -0.046 0.000 0.806 46 L CB 1.024 43.054 42.059 -0.048 0.000 1.214 46 L HN 0.712 nan 8.230 nan 0.000 0.426 47 K N 2.668 123.074 120.400 0.010 0.000 2.268 47 K HA 0.263 4.583 4.320 -0.000 0.000 0.276 47 K C 0.608 177.209 176.600 0.001 0.000 1.080 47 K CA 0.324 56.647 56.287 0.059 0.000 0.910 47 K CB 0.861 33.445 32.500 0.140 0.000 1.163 47 K HN 0.871 nan 8.250 nan 0.000 0.465 48 S N 2.635 118.339 115.700 0.008 0.000 2.486 48 S HA 0.206 4.675 4.470 -0.000 0.000 0.220 48 S C 0.952 175.550 174.600 -0.004 0.000 1.011 48 S CA 0.198 58.390 58.200 -0.013 0.000 0.921 48 S CB -0.225 62.968 63.200 -0.012 0.000 0.785 48 S HN 0.966 nan 8.310 nan 0.000 0.517 49 G N 1.307 110.116 108.800 0.015 0.000 2.728 49 G HA2 -0.048 3.912 3.960 -0.000 0.000 0.294 49 G HA3 -0.048 3.912 3.960 -0.000 0.000 0.294 49 G C -0.842 174.071 174.900 0.022 0.000 1.342 49 G CA -0.414 44.697 45.100 0.017 0.000 0.866 49 G HN 0.364 nan 8.290 nan 0.000 0.534 50 I N 2.079 122.662 120.570 0.022 0.000 2.359 50 I HA 0.683 4.852 4.170 -0.000 0.000 0.294 50 I C 1.187 177.316 176.117 0.020 0.000 0.987 50 I CA 1.041 62.359 61.300 0.030 0.000 1.225 50 I CB -0.048 37.971 38.000 0.031 0.000 1.366 50 I HN 2.399 nan 8.210 nan 0.000 0.466 51 G N 6.210 115.025 108.800 0.026 0.000 2.655 51 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.680 51 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.680 51 G C 0.377 175.281 174.900 0.005 0.000 1.302 51 G CA -0.350 44.761 45.100 0.018 0.000 0.872 51 G HN 0.577 nan 8.290 nan 0.000 0.540 52 K N -0.641 119.759 120.400 -0.000 0.000 2.025 52 K HA 0.082 4.401 4.320 -0.000 0.000 0.207 52 K C 2.670 179.252 176.600 -0.030 0.000 1.049 52 K CA 1.665 57.951 56.287 -0.001 0.000 0.933 52 K CB -0.308 32.188 32.500 -0.008 0.000 0.714 52 K HN 0.321 nan 8.250 nan 0.000 0.438 53 V N 1.455 121.344 119.914 -0.042 0.000 2.295 53 V HA -0.260 3.860 4.120 -0.000 0.000 0.246 53 V C 2.333 178.403 176.094 -0.041 0.000 1.049 53 V CA 2.051 64.321 62.300 -0.050 0.000 1.024 53 V CB -0.697 31.097 31.823 -0.049 0.000 0.648 53 V HN 0.384 nan 8.190 nan 0.000 0.447 54 A N 0.078 122.881 122.820 -0.029 0.000 1.883 54 A HA -0.184 4.136 4.320 -0.000 0.000 0.217 54 A C 2.433 179.999 177.584 -0.030 0.000 1.186 54 A CA 2.324 54.346 52.037 -0.025 0.000 0.624 54 A CB -0.884 18.109 19.000 -0.012 0.000 0.822 54 A HN 0.588 nan 8.150 nan 0.000 0.444 55 A N -0.331 122.473 122.820 -0.027 0.000 1.902 55 A HA 0.156 4.476 4.320 -0.000 0.000 0.217 55 A C 2.498 180.050 177.584 -0.053 0.000 1.181 55 A CA 2.160 54.177 52.037 -0.034 0.000 0.623 55 A CB -0.967 18.015 19.000 -0.029 0.000 0.818 55 A HN 1.069 nan 8.150 nan 0.000 0.443 56 A N -0.350 122.434 122.820 -0.060 0.000 1.898 56 A HA -0.015 4.305 4.320 -0.000 0.000 0.216 56 A C 2.219 179.770 177.584 -0.055 0.000 1.181 56 A CA 1.416 53.407 52.037 -0.077 0.000 0.620 56 A CB -0.617 18.320 19.000 -0.106 0.000 0.819 56 A HN 0.621 nan 8.150 nan 0.000 0.442 57 L N -0.563 120.631 121.223 -0.048 0.000 2.017 57 L HA -0.093 4.246 4.340 -0.000 0.000 0.208 57 L C 2.437 179.280 176.870 -0.044 0.000 1.073 57 L CA 1.784 56.602 54.840 -0.037 0.000 0.745 57 L CB -0.651 41.386 42.059 -0.037 0.000 0.894 57 L HN 0.402 nan 8.230 nan 0.000 0.432 58 G N -1.026 107.743 108.800 -0.052 0.000 2.402 58 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.216 58 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.216 58 G C 1.624 176.482 174.900 -0.070 0.000 1.162 58 G CA 0.658 45.719 45.100 -0.064 0.000 0.777 58 G HN 0.577 nan 8.290 nan 0.000 0.539 59 A N 0.372 123.151 122.820 -0.068 0.000 1.902 59 A HA -0.004 4.316 4.320 -0.000 0.000 0.217 59 A C 2.523 180.036 177.584 -0.118 0.000 1.181 59 A CA 2.407 54.394 52.037 -0.084 0.000 0.623 59 A CB -0.912 18.041 19.000 -0.079 0.000 0.818 59 A HN 0.284 nan 8.150 nan 0.000 0.443 60 T N 0.586 115.090 114.554 -0.083 0.000 2.746 60 T HA -0.090 4.259 4.350 -0.000 0.000 0.267 60 T C 1.806 176.447 174.700 -0.098 0.000 1.039 60 T CA 1.481 63.526 62.100 -0.093 0.000 1.142 60 T CB -0.402 68.485 68.868 0.031 0.000 0.866 60 T HN 0.373 nan 8.240 nan 0.000 0.444 61 L N 0.300 121.498 121.223 -0.041 0.000 2.083 61 L HA -0.070 4.270 4.340 -0.000 0.000 0.209 61 L C 2.446 179.325 176.870 0.016 0.000 1.083 61 L CA 0.811 55.664 54.840 0.020 0.000 0.752 61 L CB -0.543 41.466 42.059 -0.082 0.000 0.899 61 L HN 0.222 nan 8.230 nan 0.000 0.433 62 L N -0.281 120.901 121.223 -0.068 0.000 2.027 62 L HA -0.172 4.168 4.340 -0.000 0.000 0.206 62 L C 2.318 179.131 176.870 -0.094 0.000 1.074 62 L CA 1.639 56.438 54.840 -0.069 0.000 0.745 62 L CB -0.342 41.669 42.059 -0.081 0.000 0.898 62 L HN 0.081 nan 8.230 nan 0.000 0.433 63 L N -0.760 120.342 121.223 -0.202 0.000 2.017 63 L HA -0.175 4.165 4.340 -0.000 0.000 0.208 63 L C 2.653 179.357 176.870 -0.276 0.000 1.073 63 L CA 1.330 55.981 54.840 -0.315 0.000 0.745 63 L CB -0.802 40.860 42.059 -0.662 0.000 0.894 63 L HN 0.341 nan 8.230 nan 0.000 0.432 64 E N -0.578 119.473 120.200 -0.249 0.000 2.051 64 E HA -0.197 4.152 4.350 -0.000 0.000 0.192 64 E C 2.104 178.597 176.600 -0.179 0.000 0.991 64 E CA 1.195 57.488 56.400 -0.177 0.000 0.799 64 E CB -0.135 29.496 29.700 -0.116 0.000 0.748 64 E HN 0.635 nan 8.360 nan 0.000 0.449 65 H N -1.320 117.690 119.070 -0.100 0.000 2.465 65 H HA 0.074 4.629 4.556 -0.000 0.000 0.289 65 H C 1.849 177.139 175.328 -0.064 0.000 1.022 65 H CA 0.857 56.863 56.048 -0.070 0.000 1.340 65 H CB 0.462 30.182 29.762 -0.070 0.000 1.437 65 H HN 0.199 nan 8.280 nan 0.000 0.539 66 C N -0.106 119.212 119.300 0.030 0.000 3.097 66 C HA 0.136 4.595 4.460 -0.000 0.000 0.335 66 C C 0.897 175.872 174.990 -0.025 0.000 1.283 66 C CA -0.390 58.629 59.018 0.001 0.000 1.778 66 C CB 0.384 28.123 27.740 -0.002 0.000 2.365 66 C HN 0.441 nan 8.230 nan 0.000 0.627 67 K N 0.443 120.811 120.400 -0.053 0.000 3.278 67 K HA -0.162 4.158 4.320 -0.000 0.000 0.270 67 K C -2.469 174.112 176.600 -0.033 0.000 0.955 67 K CA 0.179 56.433 56.287 -0.054 0.000 0.723 67 K CB -1.446 31.030 32.500 -0.039 0.000 1.382 67 K HN 0.480 nan 8.250 nan 0.000 0.461 68 P HA -0.012 nan 4.420 nan 0.000 0.272 68 P C 0.165 177.460 177.300 -0.008 0.000 1.223 68 P CA -0.024 63.066 63.100 -0.016 0.000 0.784 68 P CB 0.651 32.343 31.700 -0.014 0.000 0.923 69 D N -0.267 120.133 120.400 -0.000 0.000 2.183 69 D HA -0.009 4.631 4.640 -0.000 0.000 0.203 69 D C 0.892 177.202 176.300 0.017 0.000 0.969 69 D CA 1.426 55.429 54.000 0.006 0.000 0.842 69 D CB 0.344 41.143 40.800 -0.000 0.000 0.957 69 D HN 0.311 nan 8.370 nan 0.000 0.484 70 V N -2.177 117.748 119.914 0.018 0.000 3.159 70 V HA 0.518 4.637 4.120 -0.000 0.000 0.308 70 V C -1.160 174.961 176.094 0.045 0.000 1.190 70 V CA -1.092 61.229 62.300 0.035 0.000 1.037 70 V CB 3.008 34.844 31.823 0.022 0.000 1.060 70 V HN -0.220 nan 8.190 nan 0.000 0.437 71 I N 2.515 123.134 120.570 0.081 0.000 2.465 71 I HA 0.567 4.737 4.170 -0.000 0.000 0.291 71 I C -0.579 175.606 176.117 0.114 0.000 1.014 71 I CA -0.624 60.730 61.300 0.090 0.000 1.093 71 I CB 1.697 39.760 38.000 0.105 0.000 1.267 71 I HN 0.630 nan 8.210 nan 0.000 0.431 72 I N 5.696 126.315 120.570 0.082 0.000 2.406 72 I HA 0.307 4.477 4.170 -0.000 0.000 0.290 72 I C 0.241 176.409 176.117 0.086 0.000 0.999 72 I CA -0.514 60.838 61.300 0.087 0.000 1.124 72 I CB 1.838 39.871 38.000 0.055 0.000 1.289 72 I HN 0.540 nan 8.210 nan 0.000 0.441 73 N N 4.464 123.229 118.700 0.108 0.000 2.426 73 N HA 0.247 4.986 4.740 -0.000 0.000 0.257 73 N C -0.752 174.803 175.510 0.075 0.000 1.002 73 N CA -0.064 53.036 53.050 0.083 0.000 0.942 73 N CB 1.369 39.907 38.487 0.084 0.000 1.112 73 N HN 0.569 nan 8.380 nan 0.000 0.499 74 T N 1.874 116.466 114.554 0.064 0.000 2.936 74 T HA 0.800 5.150 4.350 -0.000 0.000 0.282 74 T C 0.185 174.925 174.700 0.068 0.000 1.003 74 T CA 0.506 62.643 62.100 0.061 0.000 1.005 74 T CB 1.139 70.040 68.868 0.054 0.000 1.097 74 T HN 0.844 nan 8.240 nan 0.000 0.532 75 G N 1.251 110.093 108.800 0.069 0.000 2.293 75 G HA2 0.260 4.220 3.960 -0.000 0.000 0.282 75 G HA3 0.260 4.220 3.960 -0.000 0.000 0.282 75 G C -0.346 174.611 174.900 0.095 0.000 1.299 75 G CA -0.022 45.129 45.100 0.084 0.000 1.018 75 G HN 1.340 nan 8.290 nan 0.000 0.478 76 S N -0.631 115.151 115.700 0.136 0.000 2.713 76 S HA 0.997 5.467 4.470 -0.000 0.000 0.277 76 S C 0.249 174.951 174.600 0.171 0.000 1.168 76 S CA 0.730 59.028 58.200 0.163 0.000 0.994 76 S CB 1.731 65.077 63.200 0.244 0.000 1.054 76 S HN 2.593 nan 8.310 nan 0.000 0.555 77 A N -0.421 122.500 122.820 0.168 0.000 2.608 77 A HA 0.718 5.038 4.320 -0.000 0.000 0.292 77 A C -0.210 177.437 177.584 0.105 0.000 1.066 77 A CA -0.498 51.611 52.037 0.120 0.000 0.676 77 A CB 0.601 19.646 19.000 0.074 0.000 1.277 77 A HN 1.474 nan 8.150 nan 0.000 0.413 78 G N 0.284 109.105 108.800 0.035 0.000 2.333 78 G HA2 0.547 4.507 3.960 -0.000 0.000 0.290 78 G HA3 0.547 4.507 3.960 -0.000 0.000 0.290 78 G C 0.370 175.264 174.900 -0.009 0.000 1.150 78 G CA 0.351 45.443 45.100 -0.013 0.000 0.895 78 G HN 1.326 nan 8.290 nan 0.000 0.444 79 G N 0.932 109.734 108.800 0.003 0.000 2.390 79 G HA2 0.439 4.398 3.960 -0.000 0.000 0.270 79 G HA3 0.439 4.398 3.960 -0.000 0.000 0.270 79 G C 0.650 175.542 174.900 -0.012 0.000 1.211 79 G CA -0.561 44.538 45.100 -0.001 0.000 0.842 79 G HN 0.560 nan 8.290 nan 0.000 0.519 80 L N 1.558 122.776 121.223 -0.009 0.000 2.685 80 L HA 0.299 4.639 4.340 -0.000 0.000 0.235 80 L C 1.814 178.685 176.870 0.001 0.000 1.070 80 L CA 0.020 54.854 54.840 -0.009 0.000 0.888 80 L CB 0.043 42.096 42.059 -0.009 0.000 1.203 80 L HN 0.562 nan 8.230 nan 0.000 0.499 81 A N 1.428 124.251 122.820 0.005 0.000 2.425 81 A HA 0.282 4.602 4.320 -0.000 0.000 0.249 81 A C -1.358 176.228 177.584 0.003 0.000 1.084 81 A CA -0.956 51.086 52.037 0.008 0.000 0.781 81 A CB -0.181 18.825 19.000 0.010 0.000 1.019 81 A HN 0.018 nan 8.150 nan 0.000 0.490 82 P HA -0.148 nan 4.420 nan 0.000 0.220 82 P C 1.167 178.465 177.300 -0.003 0.000 1.148 82 P CA 1.932 65.032 63.100 0.000 0.000 0.803 82 P CB -0.239 31.463 31.700 0.003 0.000 0.782 83 T N -3.350 111.202 114.554 -0.003 0.000 3.148 83 T HA 0.133 4.482 4.350 -0.000 0.000 0.253 83 T C 0.826 175.519 174.700 -0.012 0.000 1.134 83 T CA -0.105 61.992 62.100 -0.007 0.000 1.051 83 T CB -0.758 68.107 68.868 -0.004 0.000 0.959 83 T HN -0.028 nan 8.240 nan 0.000 0.525 84 L N 1.474 122.689 121.223 -0.013 0.000 2.305 84 L HA 0.479 4.819 4.340 -0.000 0.000 0.281 84 L C 0.309 177.159 176.870 -0.034 0.000 1.085 84 L CA -0.597 54.231 54.840 -0.019 0.000 0.813 84 L CB 1.062 43.113 42.059 -0.013 0.000 1.157 84 L HN 0.066 nan 8.230 nan 0.000 0.436 85 K N 1.613 121.984 120.400 -0.050 0.000 2.238 85 K HA 0.474 4.794 4.320 -0.000 0.000 0.239 85 K C -0.875 175.658 176.600 -0.112 0.000 0.987 85 K CA -0.999 55.238 56.287 -0.084 0.000 0.857 85 K CB 2.288 34.734 32.500 -0.089 0.000 1.154 85 K HN 0.161 nan 8.250 nan 0.000 0.439 86 V N 1.932 121.731 119.914 -0.193 0.000 2.681 86 V HA -0.033 4.087 4.120 -0.000 0.000 0.306 86 V C 1.394 177.367 176.094 -0.201 0.000 1.077 86 V CA 2.188 64.329 62.300 -0.265 0.000 1.224 86 V CB 0.178 31.618 31.823 -0.639 0.000 0.879 86 V HN 1.143 nan 8.190 nan 0.000 0.494 87 G N 3.732 112.464 108.800 -0.113 0.000 2.268 87 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.240 87 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.240 87 G C 0.037 174.917 174.900 -0.034 0.000 1.010 87 G CA 0.125 45.189 45.100 -0.059 0.000 0.618 87 G HN 0.677 nan 8.290 nan 0.000 0.516 88 D N 0.913 121.289 120.400 -0.039 0.000 2.361 88 D HA 0.453 5.093 4.640 -0.000 0.000 0.239 88 D C 1.067 177.364 176.300 -0.005 0.000 1.200 88 D CA -0.062 53.925 54.000 -0.022 0.000 0.915 88 D CB 0.575 41.360 40.800 -0.025 0.000 1.170 88 D HN 0.160 nan 8.370 nan 0.000 0.444 89 I N 1.206 121.776 120.570 0.001 0.000 2.440 89 I HA 0.186 4.356 4.170 -0.000 0.000 0.294 89 I C 0.243 176.368 176.117 0.013 0.000 0.995 89 I CA -0.756 60.550 61.300 0.010 0.000 1.306 89 I CB 1.001 39.007 38.000 0.010 0.000 1.407 89 I HN 0.061 nan 8.210 nan 0.000 0.501 90 V N 4.588 124.515 119.914 0.022 0.000 2.555 90 V HA 0.728 4.848 4.120 -0.000 0.000 0.302 90 V C -0.406 175.705 176.094 0.029 0.000 1.038 90 V CA -0.699 61.616 62.300 0.024 0.000 0.887 90 V CB 1.851 33.691 31.823 0.028 0.000 0.991 90 V HN 0.377 nan 8.190 nan 0.000 0.434 91 V N 3.948 123.877 119.914 0.025 0.000 2.448 91 V HA 0.547 4.667 4.120 -0.000 0.000 0.295 91 V C 0.505 176.616 176.094 0.027 0.000 1.025 91 V CA -0.130 62.184 62.300 0.023 0.000 0.859 91 V CB 2.081 33.909 31.823 0.008 0.000 0.988 91 V HN 1.195 nan 8.190 nan 0.000 0.431 92 S N 1.651 117.376 115.700 0.042 0.000 2.505 92 S HA 0.160 4.630 4.470 -0.000 0.000 0.276 92 S C 0.584 175.189 174.600 0.008 0.000 1.274 92 S CA -0.196 58.038 58.200 0.057 0.000 1.053 92 S CB 0.971 64.256 63.200 0.143 0.000 0.919 92 S HN 0.879 nan 8.310 nan 0.000 0.490 93 D N 1.037 121.448 120.400 0.018 0.000 2.305 93 D HA 0.126 4.766 4.640 -0.000 0.000 0.206 93 D C 0.424 176.738 176.300 0.024 0.000 0.974 93 D CA 0.438 54.435 54.000 -0.004 0.000 0.871 93 D CB 0.083 40.884 40.800 0.002 0.000 0.947 93 D HN 0.797 nan 8.370 nan 0.000 0.516 94 E N -1.065 119.188 120.200 0.087 0.000 2.401 94 E HA 0.590 4.940 4.350 -0.000 0.000 0.280 94 E C -1.992 174.718 176.600 0.184 0.000 1.039 94 E CA -1.072 55.422 56.400 0.157 0.000 0.814 94 E CB 1.805 31.563 29.700 0.095 0.000 1.275 94 E HN 0.046 nan 8.360 nan 0.000 0.448 95 A N 2.798 125.756 122.820 0.231 0.000 2.393 95 A HA 0.830 5.150 4.320 -0.000 0.000 0.306 95 A C -1.060 176.546 177.584 0.035 0.000 1.050 95 A CA -0.580 51.524 52.037 0.112 0.000 0.724 95 A CB 1.359 20.406 19.000 0.078 0.000 1.248 95 A HN 0.557 nan 8.150 nan 0.000 0.424 96 R N 0.518 120.955 120.500 -0.105 0.000 2.725 96 R HA 0.440 4.780 4.340 -0.000 0.000 0.277 96 R C -1.624 174.522 176.300 -0.256 0.000 0.987 96 R CA -0.621 55.377 56.100 -0.170 0.000 0.901 96 R CB 1.847 32.088 30.300 -0.099 0.000 1.207 96 R HN 0.739 nan 8.270 nan 0.000 0.463 97 Y N 1.763 122.043 120.300 -0.034 0.000 2.402 97 Y HA -0.006 4.544 4.550 -0.000 0.000 0.333 97 Y C 1.629 177.461 175.900 -0.113 0.000 1.076 97 Y CA 0.027 58.063 58.100 -0.105 0.000 1.299 97 Y CB 0.593 39.020 38.460 -0.056 0.000 1.197 97 Y HN 0.773 nan 8.280 nan 0.000 0.517 98 H N -0.871 118.234 119.070 0.058 0.000 2.544 98 H HA -0.003 4.553 4.556 -0.000 0.000 0.269 98 H C 0.462 176.067 175.328 0.461 0.000 0.970 98 H CA 0.910 57.087 56.048 0.215 0.000 1.219 98 H CB 0.105 29.892 29.762 0.042 0.000 1.421 98 H HN 0.616 nan 8.280 nan 0.000 0.555 99 D N 0.339 120.755 120.400 0.027 0.000 2.462 99 D HA 0.269 4.909 4.640 -0.000 0.000 0.221 99 D C 0.206 176.496 176.300 -0.017 0.000 1.173 99 D CA -0.197 53.854 54.000 0.085 0.000 0.831 99 D CB -0.233 40.531 40.800 -0.060 0.000 1.001 99 D HN 0.453 nan 8.370 nan 0.000 0.499 100 A N 0.348 123.114 122.820 -0.090 0.000 2.290 100 A HA 0.529 4.849 4.320 -0.000 0.000 0.310 100 A C -0.868 176.500 177.584 -0.361 0.000 1.202 100 A CA -0.587 51.334 52.037 -0.193 0.000 0.837 100 A CB 0.954 19.860 19.000 -0.157 0.000 1.139 100 A HN 0.066 nan 8.150 nan 0.000 0.509 101 D N 2.527 122.793 120.400 -0.223 0.000 2.323 101 D HA 0.327 4.966 4.640 -0.000 0.000 0.242 101 D C -0.830 175.453 176.300 -0.029 0.000 1.347 101 D CA -0.182 53.703 54.000 -0.191 0.000 0.988 101 D CB 1.272 42.076 40.800 0.008 0.000 1.314 101 D HN 0.116 nan 8.370 nan 0.000 0.564 102 V N 3.445 123.362 119.914 0.005 0.000 2.940 102 V HA 0.062 4.181 4.120 -0.000 0.000 0.366 102 V C 2.090 178.358 176.094 0.290 0.000 1.353 102 V CA 0.497 62.883 62.300 0.144 0.000 1.232 102 V CB 0.054 31.868 31.823 -0.016 0.000 1.278 102 V HN 0.693 nan 8.190 nan 0.000 0.546 103 T N -1.548 113.115 114.554 0.181 0.000 2.929 103 T HA -0.139 4.210 4.350 -0.000 0.000 0.271 103 T C 1.937 176.696 174.700 0.097 0.000 1.085 103 T CA 1.426 63.625 62.100 0.165 0.000 1.125 103 T CB -0.087 68.878 68.868 0.162 0.000 0.874 103 T HN 0.502 nan 8.240 nan 0.000 0.494 104 A N 0.675 123.523 122.820 0.048 0.000 2.076 104 A HA 0.174 4.494 4.320 -0.000 0.000 0.220 104 A C 1.483 178.838 177.584 -0.382 0.000 1.160 104 A CA 0.786 52.718 52.037 -0.175 0.000 0.653 104 A CB -0.843 17.994 19.000 -0.272 0.000 0.801 104 A HN 0.623 nan 8.150 nan 0.000 0.455 105 F N -1.154 118.877 119.950 0.134 0.000 2.668 105 F HA 0.408 4.935 4.527 -0.000 0.000 0.301 105 F C 1.576 177.357 175.800 -0.033 0.000 1.106 105 F CA 0.398 58.465 58.000 0.110 0.000 1.289 105 F CB 0.389 39.548 39.000 0.265 0.000 1.006 105 F HN 0.288 nan 8.300 nan 0.000 0.535 106 G N -0.249 108.604 108.800 0.089 0.000 2.160 106 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.251 106 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.251 106 G C -0.029 174.795 174.900 -0.125 0.000 1.008 106 G CA -0.340 44.741 45.100 -0.031 0.000 0.724 106 G HN 0.349 nan 8.290 nan 0.000 0.514 107 Y N 0.193 120.541 120.300 0.081 0.000 2.314 107 Y HA 0.440 4.990 4.550 -0.000 0.000 0.334 107 Y C 1.143 177.065 175.900 0.037 0.000 1.266 107 Y CA -0.042 58.086 58.100 0.046 0.000 1.391 107 Y CB 0.529 39.011 38.460 0.036 0.000 1.306 107 Y HN 0.308 nan 8.280 nan 0.000 0.558 108 E N 0.988 121.290 120.200 0.170 0.000 2.398 108 E HA -0.045 4.305 4.350 -0.000 0.000 0.263 108 E C -1.159 175.520 176.600 0.132 0.000 1.046 108 E CA -0.439 56.035 56.400 0.124 0.000 0.908 108 E CB 0.400 30.156 29.700 0.093 0.000 0.963 108 E HN 0.598 nan 8.360 nan 0.000 0.431 109 Y N 2.944 123.286 120.300 0.070 0.000 2.712 109 Y HA 0.146 4.696 4.550 -0.000 0.000 0.333 109 Y C 1.230 177.240 175.900 0.184 0.000 1.225 109 Y CA 1.860 60.009 58.100 0.082 0.000 1.499 109 Y CB 0.572 39.013 38.460 -0.032 0.000 1.288 109 Y HN 0.752 nan 8.280 nan 0.000 0.575 110 G N 3.534 112.031 108.800 -0.506 0.000 2.241 110 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.244 110 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.244 110 G C 0.189 175.145 174.900 0.094 0.000 0.998 110 G CA 0.247 45.371 45.100 0.040 0.000 0.621 110 G HN 0.786 nan 8.290 nan 0.000 0.519 111 Q N 0.530 120.350 119.800 0.034 0.000 2.267 111 Q HA 0.666 5.006 4.340 -0.000 0.000 0.255 111 Q C -0.011 175.972 176.000 -0.028 0.000 0.923 111 Q CA -0.588 55.237 55.803 0.036 0.000 0.925 111 Q CB 0.539 29.322 28.738 0.074 0.000 1.195 111 Q HN 0.429 nan 8.270 nan 0.000 0.417 112 L N 6.064 127.269 121.223 -0.030 0.000 2.325 112 L HA 0.465 4.805 4.340 -0.000 0.000 0.279 112 L C -2.085 174.636 176.870 -0.248 0.000 1.054 112 L CA -2.426 52.324 54.840 -0.151 0.000 0.804 112 L CB 1.426 43.458 42.059 -0.045 0.000 1.200 112 L HN 0.607 nan 8.230 nan 0.000 0.436 113 P HA 0.030 nan 4.420 nan 0.000 0.264 113 P C 0.679 177.895 177.300 -0.140 0.000 1.183 113 P CA 0.714 63.536 63.100 -0.465 0.000 0.763 113 P CB 0.633 31.967 31.700 -0.610 0.000 0.807 114 G N 0.866 109.655 108.800 -0.018 0.000 2.175 114 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.244 114 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.244 114 G C 0.094 174.999 174.900 0.009 0.000 0.982 114 G CA -0.100 45.013 45.100 0.021 0.000 0.641 114 G HN 0.678 nan 8.290 nan 0.000 0.527 115 C N 2.072 121.334 119.300 -0.062 0.000 2.667 115 C HA 0.807 5.267 4.460 -0.000 0.000 0.323 115 C C -1.603 173.232 174.990 -0.258 0.000 1.214 115 C CA -1.266 57.631 59.018 -0.201 0.000 1.721 115 C CB 1.942 29.536 27.740 -0.244 0.000 2.275 115 C HN 0.400 nan 8.230 nan 0.000 0.491 116 P HA 0.134 nan 4.420 nan 0.000 0.271 116 P C 0.166 177.193 177.300 -0.455 0.000 1.233 116 P CA 0.247 63.110 63.100 -0.395 0.000 0.789 116 P CB 0.526 31.965 31.700 -0.436 0.000 0.951 117 A N 1.236 123.905 122.820 -0.251 0.000 2.019 117 A HA 0.200 4.520 4.320 -0.000 0.000 0.219 117 A C 1.198 178.635 177.584 -0.244 0.000 1.164 117 A CA 1.683 53.625 52.037 -0.158 0.000 0.644 117 A CB -0.997 17.983 19.000 -0.034 0.000 0.805 117 A HN 0.747 nan 8.150 nan 0.000 0.449 118 G N -2.520 106.046 108.800 -0.389 0.000 2.690 118 G HA2 0.534 4.494 3.960 -0.000 0.000 0.291 118 G HA3 0.534 4.494 3.960 -0.000 0.000 0.291 118 G C -1.296 173.261 174.900 -0.571 0.000 1.403 118 G CA -0.754 44.116 45.100 -0.383 0.000 0.864 118 G HN 0.036 nan 8.290 nan 0.000 0.480 119 F N 0.664 120.598 119.950 -0.025 0.000 2.426 119 F HA 0.495 5.022 4.527 -0.000 0.000 0.348 119 F C 0.661 176.610 175.800 0.248 0.000 1.124 119 F CA -0.719 57.328 58.000 0.078 0.000 1.008 119 F CB 2.340 41.344 39.000 0.006 0.000 1.139 119 F HN -0.002 nan 8.300 nan 0.000 0.452 120 K N 2.482 123.082 120.400 0.334 0.000 2.234 120 K HA 0.658 4.977 4.320 -0.000 0.000 0.282 120 K C 0.051 176.674 176.600 0.037 0.000 1.039 120 K CA -0.545 55.846 56.287 0.173 0.000 0.928 120 K CB 1.277 33.828 32.500 0.085 0.000 1.039 120 K HN 0.740 nan 8.250 nan 0.000 0.470 121 A N 2.512 125.184 122.820 -0.247 0.000 2.313 121 A HA 0.045 4.365 4.320 -0.000 0.000 0.261 121 A C -0.360 176.980 177.584 -0.407 0.000 1.090 121 A CA -0.350 51.183 52.037 -0.840 0.000 0.807 121 A CB 0.285 18.901 19.000 -0.639 0.000 1.055 121 A HN 0.823 nan 8.150 nan 0.000 0.492 122 D N -0.278 119.873 120.400 -0.415 0.000 2.348 122 D HA 0.201 4.841 4.640 -0.000 0.000 0.253 122 D C 0.280 176.501 176.300 -0.131 0.000 1.161 122 D CA -0.140 53.743 54.000 -0.196 0.000 0.876 122 D CB 0.640 41.350 40.800 -0.150 0.000 1.160 122 D HN 0.408 nan 8.370 nan 0.000 0.459 123 D N 3.037 123.388 120.400 -0.081 0.000 2.144 123 D HA -0.144 4.496 4.640 -0.000 0.000 0.199 123 D C 1.491 177.763 176.300 -0.047 0.000 0.984 123 D CA 1.123 55.090 54.000 -0.056 0.000 0.834 123 D CB 0.193 40.973 40.800 -0.034 0.000 0.955 123 D HN 0.493 nan 8.370 nan 0.000 0.465 124 K N 0.141 120.516 120.400 -0.042 0.000 2.057 124 K HA -0.012 4.308 4.320 -0.000 0.000 0.206 124 K C 2.319 178.896 176.600 -0.038 0.000 1.050 124 K CA 0.489 56.757 56.287 -0.033 0.000 0.935 124 K CB -0.069 32.415 32.500 -0.027 0.000 0.715 124 K HN 0.148 nan 8.250 nan 0.000 0.439 125 L N 0.817 122.008 121.223 -0.053 0.000 2.046 125 L HA -0.183 4.157 4.340 -0.000 0.000 0.208 125 L C 2.364 179.203 176.870 -0.051 0.000 1.077 125 L CA 1.135 55.943 54.840 -0.053 0.000 0.747 125 L CB -0.487 41.526 42.059 -0.075 0.000 0.896 125 L HN 0.173 nan 8.230 nan 0.000 0.432 126 I N 0.095 120.626 120.570 -0.065 0.000 2.179 126 I HA -0.293 3.877 4.170 -0.000 0.000 0.242 126 I C 2.854 178.952 176.117 -0.030 0.000 1.088 126 I CA 1.276 62.545 61.300 -0.051 0.000 1.357 126 I CB -0.477 37.488 38.000 -0.057 0.000 1.051 126 I HN 0.196 nan 8.210 nan 0.000 0.409 127 A N 0.714 123.517 122.820 -0.028 0.000 1.908 127 A HA -0.201 4.119 4.320 -0.000 0.000 0.218 127 A C 2.526 180.102 177.584 -0.013 0.000 1.181 127 A CA 2.014 54.040 52.037 -0.018 0.000 0.627 127 A CB -0.867 18.123 19.000 -0.016 0.000 0.818 127 A HN 0.457 nan 8.150 nan 0.000 0.445 128 A N -0.211 122.599 122.820 -0.016 0.000 1.898 128 A HA 0.180 4.500 4.320 -0.000 0.000 0.216 128 A C 2.520 180.100 177.584 -0.006 0.000 1.181 128 A CA 2.061 54.092 52.037 -0.010 0.000 0.620 128 A CB -1.045 17.948 19.000 -0.012 0.000 0.819 128 A HN 1.080 nan 8.150 nan 0.000 0.442 129 A N -0.055 122.760 122.820 -0.009 0.000 1.902 129 A HA -0.193 4.127 4.320 -0.000 0.000 0.217 129 A C 1.904 179.487 177.584 -0.002 0.000 1.181 129 A CA 1.687 53.722 52.037 -0.004 0.000 0.623 129 A CB -0.551 18.446 19.000 -0.005 0.000 0.818 129 A HN 0.650 nan 8.150 nan 0.000 0.443 130 E N -0.303 119.894 120.200 -0.005 0.000 2.150 130 E HA -0.046 4.304 4.350 -0.000 0.000 0.193 130 E C 2.261 178.861 176.600 -0.001 0.000 0.985 130 E CA 0.717 57.115 56.400 -0.003 0.000 0.814 130 E CB -0.255 29.442 29.700 -0.004 0.000 0.752 130 E HN 0.635 nan 8.360 nan 0.000 0.466 131 A N 0.946 123.766 122.820 -0.001 0.000 1.898 131 A HA -0.184 4.136 4.320 -0.000 0.000 0.216 131 A C 2.432 180.018 177.584 0.004 0.000 1.181 131 A CA 1.111 53.149 52.037 0.001 0.000 0.620 131 A CB -0.857 18.144 19.000 0.002 0.000 0.819 131 A HN 0.348 nan 8.150 nan 0.000 0.442 132 C N -0.662 118.641 119.300 0.005 0.000 2.413 132 C HA -0.119 4.341 4.460 -0.000 0.000 0.276 132 C C 2.549 177.543 174.990 0.006 0.000 1.236 132 C CA 1.020 60.042 59.018 0.007 0.000 1.735 132 C CB -1.426 26.319 27.740 0.009 0.000 2.031 132 C HN 0.630 nan 8.230 nan 0.000 0.474 133 I N 1.379 121.951 120.570 0.004 0.000 2.163 133 I HA -0.253 3.917 4.170 -0.000 0.000 0.243 133 I C 2.740 178.859 176.117 0.003 0.000 1.085 133 I CA 1.762 63.064 61.300 0.004 0.000 1.347 133 I CB -0.496 37.506 38.000 0.003 0.000 1.044 133 I HN 0.307 nan 8.210 nan 0.000 0.408 134 A N 0.209 123.031 122.820 0.002 0.000 1.902 134 A HA -0.228 4.092 4.320 -0.000 0.000 0.217 134 A C 2.194 179.779 177.584 0.002 0.000 1.181 134 A CA 1.721 53.759 52.037 0.002 0.000 0.623 134 A CB -0.591 18.410 19.000 0.002 0.000 0.818 134 A HN 0.452 nan 8.150 nan 0.000 0.443 135 E N -0.394 119.809 120.200 0.004 0.000 2.150 135 E HA -0.080 4.270 4.350 -0.000 0.000 0.193 135 E C 1.507 178.109 176.600 0.004 0.000 0.985 135 E CA 0.966 57.369 56.400 0.004 0.000 0.814 135 E CB -0.183 29.521 29.700 0.006 0.000 0.752 135 E HN 0.606 nan 8.360 nan 0.000 0.466 136 L N 0.387 121.612 121.223 0.004 0.000 2.592 136 L HA 0.090 4.429 4.340 -0.000 0.000 0.227 136 L C 0.340 177.211 176.870 0.002 0.000 1.127 136 L CA -0.237 54.605 54.840 0.004 0.000 0.884 136 L CB -0.152 41.910 42.059 0.005 0.000 1.065 136 L HN 0.146 nan 8.230 nan 0.000 0.457 137 N N 0.905 119.605 118.700 0.001 0.000 2.738 137 N HA -0.196 4.544 4.740 -0.000 0.000 0.249 137 N C -0.676 174.833 175.510 -0.002 0.000 1.047 137 N CA 0.469 53.519 53.050 -0.000 0.000 0.707 137 N CB -1.193 37.293 38.487 -0.001 0.000 0.937 137 N HN 0.246 nan 8.380 nan 0.000 0.545 138 L N -0.194 121.028 121.223 -0.001 0.000 2.375 138 L HA 0.460 4.800 4.340 -0.000 0.000 0.268 138 L C 0.674 177.542 176.870 -0.004 0.000 1.058 138 L CA -0.976 53.862 54.840 -0.003 0.000 0.803 138 L CB 0.820 42.879 42.059 -0.000 0.000 1.212 138 L HN 0.135 nan 8.230 nan 0.000 0.451 139 N N 1.410 120.106 118.700 -0.007 0.000 2.434 139 N HA 0.630 5.370 4.740 -0.000 0.000 0.272 139 N C -0.773 174.733 175.510 -0.005 0.000 1.040 139 N CA -0.109 52.936 53.050 -0.007 0.000 0.956 139 N CB 1.933 40.412 38.487 -0.013 0.000 1.108 139 N HN 0.685 nan 8.380 nan 0.000 0.481 140 A N 1.402 124.221 122.820 -0.002 0.000 2.587 140 A HA 0.719 5.038 4.320 -0.000 0.000 0.293 140 A C -1.162 176.424 177.584 0.003 0.000 1.087 140 A CA -0.562 51.476 52.037 0.001 0.000 0.692 140 A CB 1.343 20.345 19.000 0.003 0.000 1.291 140 A HN 0.310 nan 8.150 nan 0.000 0.407 141 V N 0.898 120.816 119.914 0.006 0.000 2.735 141 V HA 0.643 4.763 4.120 -0.000 0.000 0.310 141 V C -0.012 176.089 176.094 0.011 0.000 1.061 141 V CA -0.669 61.636 62.300 0.008 0.000 0.913 141 V CB 1.906 33.735 31.823 0.009 0.000 1.005 141 V HN 0.975 nan 8.190 nan 0.000 0.428 142 R N 1.853 122.360 120.500 0.011 0.000 2.460 142 R HA 0.796 5.135 4.340 -0.000 0.000 0.303 142 R C 0.020 176.331 176.300 0.018 0.000 0.968 142 R CA 0.426 56.533 56.100 0.012 0.000 0.889 142 R CB 1.717 32.021 30.300 0.006 0.000 1.123 142 R HN 1.064 nan 8.270 nan 0.000 0.455 143 G N 2.484 111.298 108.800 0.024 0.000 2.336 143 G HA2 0.132 4.092 3.960 -0.000 0.000 0.286 143 G HA3 0.132 4.092 3.960 -0.000 0.000 0.286 143 G C -2.049 172.876 174.900 0.042 0.000 1.269 143 G CA -0.847 44.272 45.100 0.032 0.000 0.873 143 G HN 0.565 nan 8.290 nan 0.000 0.494 144 L N 0.896 122.148 121.223 0.049 0.000 2.367 144 L HA 0.721 5.061 4.340 -0.000 0.000 0.275 144 L C -0.094 176.794 176.870 0.031 0.000 1.129 144 L CA -0.277 54.593 54.840 0.051 0.000 0.839 144 L CB 0.239 42.340 42.059 0.071 0.000 1.133 144 L HN 0.406 nan 8.230 nan 0.000 0.453 145 I N 5.938 126.525 120.570 0.028 0.000 2.404 145 I HA 0.408 4.577 4.170 -0.000 0.000 0.293 145 I C -0.520 175.572 176.117 -0.041 0.000 0.992 145 I CA -1.000 60.306 61.300 0.010 0.000 1.149 145 I CB 1.924 39.949 38.000 0.043 0.000 1.315 145 I HN 0.528 nan 8.210 nan 0.000 0.446 146 V N 2.185 122.059 119.914 -0.066 0.000 2.581 146 V HA 0.703 4.823 4.120 -0.000 0.000 0.303 146 V C -0.169 175.949 176.094 0.040 0.000 1.041 146 V CA -0.280 61.951 62.300 -0.115 0.000 0.907 146 V CB 1.592 33.252 31.823 -0.272 0.000 0.994 146 V HN 0.702 nan 8.190 nan 0.000 0.442 147 S N 1.952 117.651 115.700 -0.002 0.000 2.566 147 S HA 0.996 5.466 4.470 -0.000 0.000 0.298 147 S C 0.153 174.658 174.600 -0.159 0.000 1.083 147 S CA -0.055 58.158 58.200 0.021 0.000 0.978 147 S CB 1.789 64.991 63.200 0.003 0.000 1.073 147 S HN 1.548 nan 8.310 nan 0.000 0.491 148 G N 0.005 108.711 108.800 -0.158 0.000 2.663 148 G HA2 0.510 4.469 3.960 -0.000 0.000 0.299 148 G HA3 0.510 4.469 3.960 -0.000 0.000 0.299 148 G C -1.694 173.177 174.900 -0.048 0.000 1.372 148 G CA -0.575 44.331 45.100 -0.324 0.000 0.781 148 G HN 0.502 nan 8.290 nan 0.000 0.491 149 D N 0.703 121.082 120.400 -0.035 0.000 2.722 149 D HA 0.535 5.175 4.640 -0.000 0.000 0.239 149 D C 0.383 176.719 176.300 0.059 0.000 1.249 149 D CA 0.288 54.297 54.000 0.015 0.000 0.830 149 D CB 0.684 41.478 40.800 -0.010 0.000 1.025 149 D HN 0.629 nan 8.370 nan 0.000 0.486 150 A N 0.277 123.161 122.820 0.108 0.000 2.414 150 A HA 0.520 4.840 4.320 -0.000 0.000 0.306 150 A C -1.100 176.562 177.584 0.130 0.000 1.054 150 A CA -0.771 51.342 52.037 0.125 0.000 0.724 150 A CB 1.105 20.189 19.000 0.140 0.000 1.267 150 A HN 0.139 nan 8.150 nan 0.000 0.418 151 F N 3.065 123.006 119.950 -0.015 0.000 2.438 151 F HA 0.478 5.005 4.527 -0.000 0.000 0.360 151 F C 0.118 175.895 175.800 -0.037 0.000 1.118 151 F CA -0.587 57.379 58.000 -0.056 0.000 1.164 151 F CB 0.413 39.336 39.000 -0.129 0.000 1.131 151 F HN 0.498 nan 8.300 nan 0.000 0.527 152 I N 7.164 127.401 120.570 -0.555 0.000 2.496 152 I HA 0.138 4.308 4.170 -0.000 0.000 0.285 152 I C -0.200 175.685 176.117 -0.386 0.000 1.080 152 I CA 0.258 61.340 61.300 -0.364 0.000 1.404 152 I CB 0.257 38.072 38.000 -0.307 0.000 1.403 152 I HN 0.761 nan 8.210 nan 0.000 0.539 153 N N 5.710 124.332 118.700 -0.129 0.000 2.636 153 N HA 0.277 5.017 4.740 -0.000 0.000 0.287 153 N C 0.126 175.638 175.510 0.003 0.000 1.817 153 N CA 0.400 53.452 53.050 0.002 0.000 0.842 153 N CB 0.151 38.702 38.487 0.106 0.000 1.353 153 N HN 0.995 nan 8.380 nan 0.000 0.500 154 G N 1.126 109.907 108.800 -0.031 0.000 2.601 154 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.252 154 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.252 154 G C 0.090 174.972 174.900 -0.031 0.000 1.294 154 G CA 0.251 45.337 45.100 -0.022 0.000 0.912 154 G HN 1.052 nan 8.290 nan 0.000 0.574 155 S N -3.400 112.288 115.700 -0.020 0.000 3.762 155 S HA -0.283 4.187 4.470 -0.000 0.000 0.627 155 S C 1.759 176.334 174.600 -0.041 0.000 2.389 155 S CA 2.737 60.925 58.200 -0.020 0.000 3.978 155 S CB -1.356 61.840 63.200 -0.008 0.000 0.234 155 S HN 2.157 nan 8.310 nan 0.000 0.960 156 V N 2.234 122.128 119.914 -0.033 0.000 2.591 156 V HA 0.113 4.232 4.120 -0.000 0.000 0.249 156 V C 2.676 178.727 176.094 -0.071 0.000 1.053 156 V CA 2.318 64.591 62.300 -0.045 0.000 1.068 156 V CB -1.433 30.382 31.823 -0.014 0.000 0.689 156 V HN 0.974 nan 8.190 nan 0.000 0.462 157 G N 0.192 108.961 108.800 -0.053 0.000 2.440 157 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.218 157 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.218 157 G C 1.564 176.390 174.900 -0.124 0.000 1.154 157 G CA 1.234 46.296 45.100 -0.063 0.000 0.767 157 G HN 0.444 nan 8.290 nan 0.000 0.552 158 L N 1.278 122.426 121.223 -0.126 0.000 2.072 158 L HA 0.274 4.614 4.340 -0.000 0.000 0.205 158 L C 3.042 179.799 176.870 -0.189 0.000 1.079 158 L CA 1.956 56.707 54.840 -0.148 0.000 0.752 158 L CB -0.807 41.186 42.059 -0.109 0.000 0.906 158 L HN 0.225 nan 8.230 nan 0.000 0.436 159 A N -0.380 122.307 122.820 -0.223 0.000 1.908 159 A HA -0.238 4.082 4.320 -0.000 0.000 0.218 159 A C 2.306 179.431 177.584 -0.765 0.000 1.181 159 A CA 1.990 53.776 52.037 -0.418 0.000 0.627 159 A CB -0.530 18.276 19.000 -0.323 0.000 0.818 159 A HN 0.504 nan 8.150 nan 0.000 0.445 160 K N -0.574 119.552 120.400 -0.455 0.000 2.057 160 K HA -0.085 4.235 4.320 -0.000 0.000 0.207 160 K C 1.871 178.369 176.600 -0.170 0.000 1.049 160 K CA 1.512 57.613 56.287 -0.310 0.000 0.931 160 K CB -0.422 32.020 32.500 -0.098 0.000 0.714 160 K HN 0.562 nan 8.250 nan 0.000 0.440 161 I N 0.982 121.482 120.570 -0.117 0.000 2.179 161 I HA -0.288 3.882 4.170 -0.000 0.000 0.242 161 I C 2.486 178.640 176.117 0.061 0.000 1.088 161 I CA 1.323 62.637 61.300 0.024 0.000 1.357 161 I CB -0.217 37.696 38.000 -0.144 0.000 1.051 161 I HN 0.139 nan 8.210 nan 0.000 0.409 162 R N -0.307 120.155 120.500 -0.063 0.000 2.092 162 R HA -0.133 4.206 4.340 -0.000 0.000 0.231 162 R C 2.201 178.538 176.300 0.062 0.000 1.119 162 R CA 1.327 57.424 56.100 -0.005 0.000 0.970 162 R CB -0.590 29.691 30.300 -0.032 0.000 0.864 162 R HN 0.576 nan 8.270 nan 0.000 0.440 163 H N 0.109 119.149 119.070 -0.051 0.000 2.293 163 H HA -0.027 4.529 4.556 -0.000 0.000 0.300 163 H C 1.810 177.028 175.328 -0.183 0.000 1.082 163 H CA 0.892 56.877 56.048 -0.104 0.000 1.308 163 H CB 0.082 29.768 29.762 -0.126 0.000 1.375 163 H HN 0.180 nan 8.280 nan 0.000 0.495 164 N N 0.358 118.979 118.700 -0.131 0.000 2.270 164 N HA -0.066 4.674 4.740 -0.000 0.000 0.181 164 N C -0.305 174.762 175.510 -0.738 0.000 1.016 164 N CA 0.916 53.642 53.050 -0.541 0.000 0.870 164 N CB 0.295 38.278 38.487 -0.840 0.000 0.979 164 N HN 0.195 nan 8.380 nan 0.000 0.431 165 F N 0.354 120.326 119.950 0.037 0.000 2.584 165 F HA 0.349 4.876 4.527 -0.000 0.000 0.328 165 F C -1.717 174.102 175.800 0.031 0.000 1.407 165 F CA -1.665 56.367 58.000 0.053 0.000 1.145 165 F CB 1.715 40.765 39.000 0.083 0.000 1.440 165 F HN -0.133 nan 8.300 nan 0.000 0.580 166 P HA -0.217 nan 4.420 nan 0.000 0.222 166 P C 1.261 178.617 177.300 0.093 0.000 1.147 166 P CA 1.303 64.455 63.100 0.087 0.000 0.790 166 P CB 0.274 32.003 31.700 0.049 0.000 0.780 167 Q N -0.121 119.750 119.800 0.118 0.000 2.425 167 Q HA 0.112 4.452 4.340 -0.000 0.000 0.204 167 Q C 0.702 176.763 176.000 0.102 0.000 0.933 167 Q CA 0.163 56.025 55.803 0.100 0.000 0.939 167 Q CB -0.743 28.053 28.738 0.098 0.000 1.044 167 Q HN 0.036 nan 8.270 nan 0.000 0.513 168 A N 2.194 125.095 122.820 0.133 0.000 2.520 168 A HA 0.274 4.594 4.320 -0.000 0.000 0.245 168 A C 1.200 178.813 177.584 0.048 0.000 1.072 168 A CA -0.055 52.033 52.037 0.085 0.000 0.761 168 A CB -0.200 18.842 19.000 0.071 0.000 1.004 168 A HN 0.580 nan 8.150 nan 0.000 0.499 169 I N -0.573 120.017 120.570 0.033 0.000 3.645 169 I HA 0.565 4.735 4.170 -0.000 0.000 0.300 169 I C 0.665 176.790 176.117 0.012 0.000 1.260 169 I CA 0.688 62.002 61.300 0.023 0.000 1.365 169 I CB 0.101 38.116 38.000 0.024 0.000 1.077 169 I HN 0.629 nan 8.210 nan 0.000 0.439 170 A N 0.376 123.200 122.820 0.008 0.000 2.601 170 A HA 0.735 5.055 4.320 -0.000 0.000 0.291 170 A C -1.506 176.073 177.584 -0.008 0.000 1.075 170 A CA -0.400 51.637 52.037 0.001 0.000 0.671 170 A CB 1.744 20.754 19.000 0.016 0.000 1.277 170 A HN 0.080 nan 8.150 nan 0.000 0.417 171 V N 0.735 120.638 119.914 -0.018 0.000 2.876 171 V HA 0.909 5.029 4.120 -0.000 0.000 0.312 171 V C -0.842 175.256 176.094 0.007 0.000 1.085 171 V CA 0.129 62.421 62.300 -0.013 0.000 0.945 171 V CB 1.885 33.661 31.823 -0.077 0.000 1.017 171 V HN 1.559 nan 8.190 nan 0.000 0.428 172 E N 5.003 125.232 120.200 0.048 0.000 2.269 172 E HA 0.494 4.844 4.350 -0.000 0.000 0.243 172 E C -0.607 176.041 176.600 0.080 0.000 1.114 172 E CA -0.570 55.866 56.400 0.059 0.000 0.896 172 E CB 1.072 30.814 29.700 0.070 0.000 1.811 172 E HN 0.421 nan 8.360 nan 0.000 0.472 173 M N -0.601 119.043 119.600 0.074 0.000 2.300 173 M HA 0.382 4.861 4.480 -0.000 0.000 0.313 173 M C -0.078 176.250 176.300 0.046 0.000 0.988 173 M CA 0.271 55.610 55.300 0.066 0.000 1.012 173 M CB 0.670 33.316 32.600 0.077 0.000 1.586 173 M HN 0.499 nan 8.290 nan 0.000 0.562 174 E N 0.093 120.313 120.200 0.034 0.000 2.505 174 E HA 0.303 4.653 4.350 -0.000 0.000 0.212 174 E C 1.814 178.392 176.600 -0.036 0.000 0.825 174 E CA 0.546 56.952 56.400 0.010 0.000 1.333 174 E CB 0.085 29.794 29.700 0.015 0.000 1.319 174 E HN 0.286 nan 8.360 nan 0.000 0.658 175 A N 0.713 123.511 122.820 -0.037 0.000 1.917 175 A HA -0.230 4.089 4.320 -0.000 0.000 0.219 175 A C 2.169 179.616 177.584 -0.228 0.000 1.182 175 A CA 2.347 54.331 52.037 -0.088 0.000 0.633 175 A CB -1.031 17.956 19.000 -0.022 0.000 0.819 175 A HN 0.242 nan 8.150 nan 0.000 0.448 176 T N -0.143 114.273 114.554 -0.231 0.000 2.904 176 T HA 0.148 4.498 4.350 -0.000 0.000 0.267 176 T C 2.197 176.622 174.700 -0.459 0.000 1.059 176 T CA 1.138 62.974 62.100 -0.440 0.000 1.137 176 T CB -0.335 68.149 68.868 -0.640 0.000 0.879 176 T HN 0.601 nan 8.240 nan 0.000 0.467 177 A N 1.486 124.221 122.820 -0.142 0.000 1.877 177 A HA -0.033 4.287 4.320 -0.000 0.000 0.216 177 A C 2.244 179.703 177.584 -0.208 0.000 1.186 177 A CA 1.227 53.231 52.037 -0.054 0.000 0.620 177 A CB -0.799 18.211 19.000 0.017 0.000 0.822 177 A HN 0.501 nan 8.150 nan 0.000 0.443 178 I N -0.212 120.218 120.570 -0.233 0.000 2.179 178 I HA -0.298 3.872 4.170 -0.000 0.000 0.242 178 I C 2.986 178.835 176.117 -0.447 0.000 1.088 178 I CA 1.084 62.229 61.300 -0.257 0.000 1.357 178 I CB -0.355 37.527 38.000 -0.197 0.000 1.051 178 I HN 0.361 nan 8.210 nan 0.000 0.409 179 A N -0.152 122.199 122.820 -0.782 0.000 1.908 179 A HA -0.321 3.998 4.320 -0.000 0.000 0.218 179 A C 2.226 179.258 177.584 -0.919 0.000 1.181 179 A CA 2.180 53.462 52.037 -1.258 0.000 0.627 179 A CB -1.211 16.902 19.000 -1.478 0.000 0.818 179 A HN 0.596 nan 8.150 nan 0.000 0.445 180 H N -1.044 117.305 119.070 -1.202 0.000 2.326 180 H HA -0.078 4.478 4.556 -0.000 0.000 0.301 180 H C 1.974 177.123 175.328 -0.299 0.000 1.081 180 H CA 1.399 56.804 56.048 -1.073 0.000 1.334 180 H CB 0.084 29.427 29.762 -0.698 0.000 1.385 180 H HN 0.200 nan 8.280 nan 0.000 0.504 181 V N 0.092 119.965 119.914 -0.068 0.000 2.343 181 V HA -0.338 3.782 4.120 -0.000 0.000 0.247 181 V C 2.798 179.019 176.094 0.213 0.000 1.051 181 V CA 1.665 64.016 62.300 0.086 0.000 1.036 181 V CB -0.596 31.242 31.823 0.025 0.000 0.654 181 V HN 0.692 nan 8.190 nan 0.000 0.451 182 C N -0.524 118.815 119.300 0.065 0.000 2.413 182 C HA -0.207 4.253 4.460 -0.000 0.000 0.276 182 C C 2.737 177.861 174.990 0.224 0.000 1.248 182 C CA 1.519 60.624 59.018 0.144 0.000 1.742 182 C CB -1.266 26.537 27.740 0.104 0.000 2.017 182 C HN 0.802 nan 8.230 nan 0.000 0.481 183 H N 1.497 120.628 119.070 0.100 0.000 2.319 183 H HA -0.117 4.439 4.556 -0.000 0.000 0.299 183 H C 1.859 177.276 175.328 0.148 0.000 1.092 183 H CA 2.252 58.405 56.048 0.176 0.000 1.302 183 H CB -0.251 29.665 29.762 0.258 0.000 1.373 183 H HN 0.365 nan 8.280 nan 0.000 0.497 184 N N -0.555 118.251 118.700 0.176 0.000 2.381 184 N HA -0.084 4.656 4.740 -0.000 0.000 0.182 184 N C 0.524 175.906 175.510 -0.213 0.000 1.025 184 N CA 0.897 53.934 53.050 -0.021 0.000 0.888 184 N CB -0.079 38.399 38.487 -0.015 0.000 0.965 184 N HN 0.390 nan 8.380 nan 0.000 0.438 185 F N -0.260 119.695 119.950 0.009 0.000 2.695 185 F HA 0.236 4.763 4.527 -0.000 0.000 0.303 185 F C 0.691 176.488 175.800 -0.006 0.000 1.091 185 F CA -0.442 57.558 58.000 -0.000 0.000 1.300 185 F CB -0.107 38.897 39.000 0.007 0.000 1.071 185 F HN -0.116 nan 8.300 nan 0.000 0.578 186 N N 0.894 119.658 118.700 0.107 0.000 2.740 186 N HA -0.185 4.555 4.740 -0.000 0.000 0.248 186 N C -1.240 174.337 175.510 0.113 0.000 1.062 186 N CA 0.286 53.377 53.050 0.069 0.000 0.704 186 N CB -1.247 37.260 38.487 0.032 0.000 0.968 186 N HN 0.002 nan 8.380 nan 0.000 0.547 187 V N 1.097 121.104 119.914 0.156 0.000 2.398 187 V HA 0.512 4.631 4.120 -0.000 0.000 0.286 187 V C -1.834 174.363 176.094 0.172 0.000 1.026 187 V CA -1.395 60.987 62.300 0.135 0.000 0.868 187 V CB 1.769 33.660 31.823 0.114 0.000 0.982 187 V HN 0.091 nan 8.190 nan 0.000 0.443 188 P HA 0.322 nan 4.420 nan 0.000 0.271 188 P C -0.952 176.442 177.300 0.157 0.000 1.216 188 P CA 0.044 63.209 63.100 0.108 0.000 0.776 188 P CB 0.341 32.058 31.700 0.028 0.000 0.881 189 F N 1.579 121.553 119.950 0.039 0.000 2.620 189 F HA 0.865 5.391 4.527 -0.000 0.000 0.320 189 F C -1.539 174.277 175.800 0.027 0.000 1.069 189 F CA -1.447 56.569 58.000 0.026 0.000 0.953 189 F CB 1.125 40.137 39.000 0.020 0.000 1.322 189 F HN 0.230 nan 8.300 nan 0.000 0.479 190 V N 1.636 121.545 119.914 -0.008 0.000 3.120 190 V HA 0.699 4.819 4.120 -0.000 0.000 0.303 190 V C -1.784 174.416 176.094 0.178 0.000 1.238 190 V CA -0.766 61.481 62.300 -0.089 0.000 1.008 190 V CB 2.466 34.230 31.823 -0.099 0.000 1.064 190 V HN 0.883 nan 8.190 nan 0.000 0.434 191 V N 5.553 125.572 119.914 0.175 0.000 2.398 191 V HA 0.595 4.715 4.120 -0.000 0.000 0.286 191 V C -0.456 175.689 176.094 0.084 0.000 1.026 191 V CA -0.416 61.978 62.300 0.156 0.000 0.868 191 V CB 1.647 33.577 31.823 0.179 0.000 0.982 191 V HN 0.632 nan 8.190 nan 0.000 0.443 192 V N 6.351 126.307 119.914 0.070 0.000 2.443 192 V HA 0.492 4.612 4.120 -0.000 0.000 0.272 192 V C 0.045 176.170 176.094 0.051 0.000 1.002 192 V CA -0.531 61.798 62.300 0.049 0.000 0.840 192 V CB 1.003 32.849 31.823 0.037 0.000 1.042 192 V HN 0.854 nan 8.190 nan 0.000 0.446 193 R N 1.940 122.472 120.500 0.052 0.000 2.923 193 R HA 0.963 5.303 4.340 -0.000 0.000 0.252 193 R C -0.494 175.834 176.300 0.047 0.000 1.130 193 R CA -0.567 55.567 56.100 0.056 0.000 1.043 193 R CB 2.326 32.666 30.300 0.068 0.000 1.205 193 R HN 0.675 nan 8.270 nan 0.000 0.495 194 A N 0.911 123.762 122.820 0.051 0.000 2.469 194 A HA 0.553 4.873 4.320 -0.000 0.000 0.299 194 A C -1.092 176.522 177.584 0.050 0.000 1.098 194 A CA -0.721 51.339 52.037 0.039 0.000 0.737 194 A CB 1.148 20.165 19.000 0.028 0.000 1.312 194 A HN 0.402 nan 8.150 nan 0.000 0.414 195 I N 2.317 122.905 120.570 0.030 0.000 2.371 195 I HA 0.181 4.351 4.170 -0.000 0.000 0.290 195 I C 1.342 177.489 176.117 0.050 0.000 1.028 195 I CA 0.356 61.678 61.300 0.037 0.000 1.345 195 I CB 0.828 38.829 38.000 0.001 0.000 1.407 195 I HN 0.779 nan 8.210 nan 0.000 0.501 196 S N 3.595 119.372 115.700 0.128 0.000 2.502 196 S HA 0.199 4.668 4.470 -0.000 0.000 0.215 196 S C 0.079 174.828 174.600 0.248 0.000 1.009 196 S CA -0.226 58.087 58.200 0.189 0.000 0.908 196 S CB 0.016 63.364 63.200 0.247 0.000 0.801 196 S HN 0.772 nan 8.310 nan 0.000 0.505 197 D N -0.852 119.664 120.400 0.195 0.000 2.725 197 D HA 0.327 4.967 4.640 -0.000 0.000 0.292 197 D C -0.289 176.061 176.300 0.084 0.000 1.288 197 D CA -0.495 53.615 54.000 0.183 0.000 0.784 197 D CB 1.261 42.243 40.800 0.303 0.000 1.308 197 D HN 0.217 nan 8.370 nan 0.000 0.429 198 V N -2.828 117.121 119.914 0.058 0.000 3.043 198 V HA 0.720 4.840 4.120 -0.000 0.000 0.357 198 V C 1.204 177.289 176.094 -0.016 0.000 1.372 198 V CA 0.319 62.627 62.300 0.013 0.000 1.214 198 V CB -0.407 31.421 31.823 0.009 0.000 1.224 198 V HN 1.590 nan 8.190 nan 0.000 0.507 199 A N 0.719 123.513 122.820 -0.043 0.000 2.861 199 A HA -0.236 4.084 4.320 -0.000 0.000 0.261 199 A C 0.520 178.060 177.584 -0.075 0.000 1.351 199 A CA 1.550 53.506 52.037 -0.134 0.000 0.904 199 A CB -2.546 16.360 19.000 -0.157 0.000 1.076 199 A HN 1.145 nan 8.150 nan 0.000 0.729 200 D N -1.424 118.973 120.400 -0.005 0.000 2.507 200 D HA 0.354 4.994 4.640 -0.000 0.000 0.280 200 D C 1.086 177.430 176.300 0.072 0.000 1.219 200 D CA 0.202 54.215 54.000 0.021 0.000 1.085 200 D CB -0.198 40.620 40.800 0.029 0.000 1.134 200 D HN 0.329 nan 8.370 nan 0.000 0.583 201 Q N -1.338 118.510 119.800 0.080 0.000 2.364 201 Q HA -0.165 4.174 4.340 -0.000 0.000 0.209 201 Q C 1.221 177.361 176.000 0.234 0.000 0.977 201 Q CA 1.178 57.054 55.803 0.123 0.000 0.885 201 Q CB -0.173 28.616 28.738 0.085 0.000 0.941 201 Q HN 0.631 nan 8.270 nan 0.000 0.464 202 Q N -0.665 119.252 119.800 0.194 0.000 2.188 202 Q HA 0.132 4.472 4.340 -0.000 0.000 0.212 202 Q C 1.255 177.366 176.000 0.185 0.000 0.846 202 Q CA 0.374 56.278 55.803 0.168 0.000 0.989 202 Q CB 0.457 29.239 28.738 0.072 0.000 1.114 202 Q HN 0.140 nan 8.270 nan 0.000 0.488 203 S N 1.387 117.272 115.700 0.307 0.000 2.400 203 S HA -0.271 4.199 4.470 -0.000 0.000 0.232 203 S C 1.888 176.805 174.600 0.529 0.000 1.025 203 S CA 1.377 59.780 58.200 0.338 0.000 0.993 203 S CB -0.830 62.491 63.200 0.202 0.000 0.808 203 S HN 0.749 nan 8.310 nan 0.000 0.478 204 H N 2.405 121.701 119.070 0.377 0.000 2.353 204 H HA 0.079 4.635 4.556 -0.000 0.000 0.300 204 H C 2.093 177.544 175.328 0.205 0.000 1.090 204 H CA 1.412 57.595 56.048 0.225 0.000 1.327 204 H CB -1.098 28.704 29.762 0.068 0.000 1.383 204 H HN 0.437 nan 8.280 nan 0.000 0.508 205 L N 0.437 121.428 121.223 -0.387 0.000 2.056 205 L HA -0.134 4.206 4.340 -0.000 0.000 0.207 205 L C 3.005 179.878 176.870 0.005 0.000 1.078 205 L CA 1.313 56.018 54.840 -0.224 0.000 0.749 205 L CB -0.578 41.303 42.059 -0.298 0.000 0.901 205 L HN 0.285 nan 8.230 nan 0.000 0.433 206 S N -0.095 115.681 115.700 0.126 0.000 2.370 206 S HA -0.240 4.230 4.470 -0.000 0.000 0.226 206 S C 2.003 176.801 174.600 0.330 0.000 1.033 206 S CA 1.325 59.700 58.200 0.292 0.000 1.011 206 S CB -0.373 63.028 63.200 0.333 0.000 0.852 206 S HN 0.392 nan 8.310 nan 0.000 0.457 207 F N 2.250 122.320 119.950 0.200 0.000 2.134 207 F HA -0.097 4.430 4.527 -0.000 0.000 0.299 207 F C 1.996 177.827 175.800 0.052 0.000 1.097 207 F CA 1.922 60.033 58.000 0.185 0.000 1.264 207 F CB -0.411 38.739 39.000 0.249 0.000 1.001 207 F HN 0.202 nan 8.300 nan 0.000 0.479 208 D N 0.214 120.712 120.400 0.164 0.000 2.158 208 D HA -0.243 4.397 4.640 -0.000 0.000 0.197 208 D C 2.078 178.271 176.300 -0.178 0.000 0.995 208 D CA 1.738 55.735 54.000 -0.006 0.000 0.846 208 D CB -0.294 40.496 40.800 -0.016 0.000 0.941 208 D HN 0.556 nan 8.370 nan 0.000 0.456 209 E N -1.444 118.596 120.200 -0.268 0.000 2.190 209 E HA -0.037 4.313 4.350 -0.000 0.000 0.191 209 E C 0.855 177.003 176.600 -0.753 0.000 0.978 209 E CA 0.384 56.418 56.400 -0.609 0.000 0.839 209 E CB 0.206 29.335 29.700 -0.952 0.000 0.787 209 E HN 0.148 nan 8.360 nan 0.000 0.473 210 F N -0.294 119.595 119.950 -0.102 0.000 2.746 210 F HA 0.166 4.693 4.527 -0.000 0.000 0.320 210 F C 1.210 176.896 175.800 -0.190 0.000 1.097 210 F CA -0.411 57.525 58.000 -0.106 0.000 1.195 210 F CB 0.255 39.229 39.000 -0.043 0.000 1.056 210 F HN 0.038 nan 8.300 nan 0.000 0.562 211 L N 1.719 122.779 121.223 -0.272 0.000 2.021 211 L HA -0.233 4.107 4.340 -0.000 0.000 0.215 211 L C 2.361 179.119 176.870 -0.187 0.000 1.074 211 L CA 2.437 56.999 54.840 -0.463 0.000 0.760 211 L CB -0.991 40.545 42.059 -0.872 0.000 0.889 211 L HN 0.114 nan 8.230 nan 0.000 0.433 212 A N -1.350 121.386 122.820 -0.140 0.000 1.933 212 A HA -0.125 4.195 4.320 -0.000 0.000 0.218 212 A C 2.281 179.858 177.584 -0.011 0.000 1.175 212 A CA 1.874 53.870 52.037 -0.069 0.000 0.628 212 A CB -1.092 17.870 19.000 -0.064 0.000 0.814 212 A HN 0.357 nan 8.150 nan 0.000 0.444 213 V N -0.240 119.697 119.914 0.039 0.000 2.343 213 V HA -0.250 3.870 4.120 -0.000 0.000 0.247 213 V C 3.039 179.158 176.094 0.042 0.000 1.051 213 V CA 1.976 64.319 62.300 0.072 0.000 1.036 213 V CB -1.116 30.814 31.823 0.179 0.000 0.654 213 V HN 0.618 nan 8.190 nan 0.000 0.451 214 A N -0.190 122.653 122.820 0.039 0.000 1.898 214 A HA -0.044 4.276 4.320 -0.000 0.000 0.216 214 A C 2.416 180.015 177.584 0.024 0.000 1.181 214 A CA 1.857 53.913 52.037 0.031 0.000 0.620 214 A CB -0.726 18.302 19.000 0.047 0.000 0.819 214 A HN 0.553 nan 8.150 nan 0.000 0.442 215 A N -0.040 122.785 122.820 0.008 0.000 1.902 215 A HA -0.179 4.141 4.320 -0.000 0.000 0.217 215 A C 2.127 179.718 177.584 0.012 0.000 1.181 215 A CA 2.063 54.107 52.037 0.012 0.000 0.623 215 A CB -0.453 18.545 19.000 -0.004 0.000 0.818 215 A HN 0.571 nan 8.150 nan 0.000 0.443 216 K N -1.000 119.405 120.400 0.008 0.000 2.026 216 K HA -0.189 4.130 4.320 -0.000 0.000 0.208 216 K C 2.241 178.848 176.600 0.012 0.000 1.048 216 K CA 1.533 57.825 56.287 0.008 0.000 0.929 216 K CB -0.171 32.334 32.500 0.008 0.000 0.713 216 K HN 0.373 nan 8.250 nan 0.000 0.439 217 Q N 0.327 120.136 119.800 0.015 0.000 2.084 217 Q HA -0.128 4.212 4.340 -0.000 0.000 0.202 217 Q C 2.283 178.294 176.000 0.017 0.000 0.978 217 Q CA 1.560 57.371 55.803 0.013 0.000 0.844 217 Q CB -0.530 28.214 28.738 0.010 0.000 0.898 217 Q HN 0.320 nan 8.270 nan 0.000 0.426 218 S N 0.295 116.009 115.700 0.023 0.000 2.356 218 S HA -0.125 4.345 4.470 -0.000 0.000 0.223 218 S C 2.142 176.758 174.600 0.027 0.000 1.032 218 S CA 1.536 59.753 58.200 0.029 0.000 1.005 218 S CB -0.040 63.184 63.200 0.040 0.000 0.867 218 S HN 0.338 nan 8.310 nan 0.000 0.449 219 S N 1.425 117.139 115.700 0.024 0.000 2.370 219 S HA -0.076 4.394 4.470 -0.000 0.000 0.226 219 S C 1.717 176.328 174.600 0.017 0.000 1.033 219 S CA 1.353 59.565 58.200 0.020 0.000 1.011 219 S CB -0.597 62.612 63.200 0.014 0.000 0.852 219 S HN 0.472 nan 8.310 nan 0.000 0.457 220 L N 1.400 122.632 121.223 0.014 0.000 2.017 220 L HA 0.020 4.360 4.340 -0.000 0.000 0.208 220 L C 2.203 179.082 176.870 0.015 0.000 1.073 220 L CA 1.696 56.544 54.840 0.013 0.000 0.745 220 L CB -0.584 41.481 42.059 0.010 0.000 0.894 220 L HN 0.219 nan 8.230 nan 0.000 0.432 221 M N -1.294 118.316 119.600 0.016 0.000 2.108 221 M HA -0.185 4.295 4.480 -0.000 0.000 0.261 221 M C 2.264 178.576 176.300 0.020 0.000 1.066 221 M CA 1.560 56.870 55.300 0.017 0.000 1.107 221 M CB -0.898 31.713 32.600 0.018 0.000 1.356 221 M HN 0.178 nan 8.290 nan 0.000 0.406 222 V N 0.175 120.103 119.914 0.024 0.000 2.343 222 V HA -0.271 3.849 4.120 -0.000 0.000 0.247 222 V C 2.138 178.248 176.094 0.026 0.000 1.051 222 V CA 1.818 64.134 62.300 0.027 0.000 1.036 222 V CB -0.786 31.056 31.823 0.032 0.000 0.654 222 V HN 0.482 nan 8.190 nan 0.000 0.451 223 E N -0.097 120.117 120.200 0.024 0.000 2.058 223 E HA -0.235 4.115 4.350 -0.000 0.000 0.194 223 E C 2.437 179.054 176.600 0.029 0.000 0.997 223 E CA 1.653 58.068 56.400 0.026 0.000 0.801 223 E CB -0.321 29.392 29.700 0.020 0.000 0.746 223 E HN 0.499 nan 8.360 nan 0.000 0.450 224 S N 0.406 116.120 115.700 0.024 0.000 2.368 224 S HA -0.151 4.318 4.470 -0.000 0.000 0.225 224 S C 1.928 176.543 174.600 0.025 0.000 1.030 224 S CA 0.935 59.150 58.200 0.024 0.000 0.999 224 S CB -0.145 63.065 63.200 0.018 0.000 0.844 224 S HN 0.190 nan 8.310 nan 0.000 0.459 225 L N 1.605 122.841 121.223 0.021 0.000 2.056 225 L HA 0.069 4.409 4.340 -0.000 0.000 0.207 225 L C 2.244 179.123 176.870 0.014 0.000 1.078 225 L CA 1.523 56.372 54.840 0.015 0.000 0.749 225 L CB -0.871 41.196 42.059 0.013 0.000 0.901 225 L HN 0.191 nan 8.230 nan 0.000 0.433 226 V N -0.133 119.793 119.914 0.020 0.000 2.252 226 V HA -0.363 3.757 4.120 -0.000 0.000 0.249 226 V C 2.677 178.786 176.094 0.025 0.000 1.056 226 V CA 2.088 64.398 62.300 0.018 0.000 1.022 226 V CB -0.753 31.088 31.823 0.030 0.000 0.641 226 V HN 0.607 nan 8.190 nan 0.000 0.445 227 Q N 0.556 120.394 119.800 0.063 0.000 2.084 227 Q HA -0.237 4.103 4.340 -0.000 0.000 0.202 227 Q C 2.208 178.262 176.000 0.091 0.000 0.978 227 Q CA 2.270 58.152 55.803 0.131 0.000 0.844 227 Q CB -0.432 28.370 28.738 0.105 0.000 0.898 227 Q HN 0.619 nan 8.270 nan 0.000 0.426 228 K N -0.602 119.825 120.400 0.045 0.000 2.057 228 K HA -0.108 4.212 4.320 -0.000 0.000 0.207 228 K C 2.013 178.609 176.600 -0.006 0.000 1.049 228 K CA 1.311 57.614 56.287 0.026 0.000 0.931 228 K CB -0.175 32.335 32.500 0.017 0.000 0.714 228 K HN 0.291 nan 8.250 nan 0.000 0.440 229 L N 0.163 121.370 121.223 -0.027 0.000 2.056 229 L HA -0.133 4.207 4.340 -0.000 0.000 0.207 229 L C 2.556 179.358 176.870 -0.113 0.000 1.078 229 L CA 1.325 56.133 54.840 -0.053 0.000 0.749 229 L CB -0.416 41.616 42.059 -0.045 0.000 0.901 229 L HN 0.282 nan 8.230 nan 0.000 0.433 230 A N -1.524 121.172 122.820 -0.207 0.000 1.970 230 A HA -0.110 4.210 4.320 -0.000 0.000 0.216 230 A C 1.711 178.922 177.584 -0.621 0.000 1.170 230 A CA 1.027 52.783 52.037 -0.468 0.000 0.645 230 A CB -0.306 18.295 19.000 -0.665 0.000 0.816 230 A HN 0.499 nan 8.150 nan 0.000 0.447 231 H N -1.707 117.366 119.070 0.004 0.000 3.233 231 H HA 0.352 4.908 4.556 -0.000 0.000 0.263 231 H C 1.152 176.482 175.328 0.003 0.000 1.168 231 H CA 0.325 56.375 56.048 0.003 0.000 1.159 231 H CB 0.100 29.864 29.762 0.003 0.000 1.593 231 H HN 0.630 nan 8.280 nan 0.000 0.580 232 G N 0.000 108.835 108.800 0.058 0.000 5.446 232 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 232 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 232 G CA 0.000 45.123 45.100 0.039 0.000 0.502 232 G HN 0.000 nan 8.290 nan 0.000 0.925