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 1nmo_1_C DATA FIRST_RESID 2 DATA SEQUENCE KNTELEQLIN EKLNSAAISD YAPNGLQVEG KETVQKIVTG VTASQALLDE DATA SEQUENCE AVRLGADAVI VHHGYFWKGE SPVIRGXKRN RLKTLLANDI NLYGWHLPLD DATA SEQUENCE AHPELGNNAQ LAALLGITVX GEIEPLVPWG ELTXPVPGLE LASWIEARLG DATA SEQUENCE RKPLWCGDTG PEVVQRVAWC TGGGQSFIDS AARFGVDAFI TGEVSEQTIH DATA SEQUENCE SAREQGLHFY AAGHHATERG GIRALSEWLN ENTDLDVTFI DIPNPA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.671 176.600 0.119 0.000 0.988 2 K CA 0.000 56.333 56.287 0.077 0.000 0.838 2 K CB 0.000 32.540 32.500 0.066 0.000 1.064 3 N N 0.124 118.913 118.700 0.148 0.000 2.120 3 N HA -0.182 4.558 4.740 -0.000 0.000 0.188 3 N C 1.267 176.953 175.510 0.294 0.000 1.024 3 N CA 2.490 55.696 53.050 0.260 0.000 0.852 3 N CB -1.001 37.605 38.487 0.198 0.000 1.003 3 N HN 0.734 nan 8.380 nan 0.000 0.424 4 T N -2.244 112.417 114.554 0.180 0.000 2.915 4 T HA 0.026 4.376 4.350 -0.000 0.000 0.269 4 T C 1.614 176.405 174.700 0.153 0.000 1.071 4 T CA 0.910 63.108 62.100 0.163 0.000 1.132 4 T CB -0.250 68.675 68.868 0.096 0.000 0.878 4 T HN 0.280 nan 8.240 nan 0.000 0.479 5 E N 0.454 120.729 120.200 0.125 0.000 2.072 5 E HA 0.035 4.385 4.350 -0.000 0.000 0.190 5 E C 1.983 178.643 176.600 0.100 0.000 0.982 5 E CA 0.571 57.028 56.400 0.094 0.000 0.803 5 E CB -0.197 29.543 29.700 0.067 0.000 0.755 5 E HN 0.251 nan 8.360 nan 0.000 0.453 6 L N 1.776 123.065 121.223 0.109 0.000 2.046 6 L HA -0.199 4.141 4.340 -0.000 0.000 0.208 6 L C 2.154 179.072 176.870 0.081 0.000 1.077 6 L CA 1.852 56.712 54.840 0.033 0.000 0.747 6 L CB -0.431 41.582 42.059 -0.078 0.000 0.896 6 L HN 0.102 nan 8.230 nan 0.000 0.432 7 E N -1.078 119.281 120.200 0.264 0.000 2.058 7 E HA -0.319 4.031 4.350 -0.000 0.000 0.194 7 E C 2.186 178.971 176.600 0.308 0.000 0.997 7 E CA 1.626 58.286 56.400 0.433 0.000 0.801 7 E CB -0.183 29.776 29.700 0.430 0.000 0.746 7 E HN 0.682 nan 8.360 nan 0.000 0.450 8 Q N 0.117 120.032 119.800 0.191 0.000 2.119 8 Q HA -0.169 4.171 4.340 -0.000 0.000 0.201 8 Q C 2.346 178.393 176.000 0.079 0.000 0.972 8 Q CA 0.929 56.809 55.803 0.129 0.000 0.847 8 Q CB -0.022 28.775 28.738 0.099 0.000 0.903 8 Q HN 0.300 nan 8.270 nan 0.000 0.433 9 L N 0.751 122.013 121.223 0.065 0.000 1.976 9 L HA -0.184 4.155 4.340 -0.000 0.000 0.209 9 L C 2.074 178.924 176.870 -0.034 0.000 1.071 9 L CA 1.773 56.647 54.840 0.056 0.000 0.746 9 L CB -0.441 41.667 42.059 0.082 0.000 0.890 9 L HN 0.292 nan 8.230 nan 0.000 0.432 10 I N -0.384 120.090 120.570 -0.160 0.000 2.286 10 I HA -0.273 3.897 4.170 -0.000 0.000 0.248 10 I C 2.142 177.976 176.117 -0.471 0.000 1.115 10 I CA 0.979 61.961 61.300 -0.531 0.000 1.392 10 I CB -0.631 36.741 38.000 -1.046 0.000 1.065 10 I HN 0.370 nan 8.210 nan 0.000 0.418 11 N N 1.113 119.756 118.700 -0.096 0.000 2.043 11 N HA -0.206 4.534 4.740 -0.000 0.000 0.193 11 N C 1.786 177.276 175.510 -0.033 0.000 1.037 11 N CA 1.512 54.602 53.050 0.067 0.000 0.851 11 N CB -0.304 38.315 38.487 0.220 0.000 1.027 11 N HN 0.405 nan 8.380 nan 0.000 0.422 12 E N 0.150 120.335 120.200 -0.026 0.000 2.153 12 E HA -0.179 4.171 4.350 -0.000 0.000 0.194 12 E C 1.717 178.265 176.600 -0.087 0.000 0.988 12 E CA 0.935 57.319 56.400 -0.027 0.000 0.811 12 E CB 0.044 29.749 29.700 0.008 0.000 0.746 12 E HN 0.150 nan 8.360 nan 0.000 0.466 13 K N 0.881 121.159 120.400 -0.203 0.000 2.155 13 K HA -0.055 4.265 4.320 -0.000 0.000 0.203 13 K C 1.501 177.933 176.600 -0.281 0.000 1.052 13 K CA 0.994 57.084 56.287 -0.327 0.000 0.948 13 K CB 0.038 32.087 32.500 -0.750 0.000 0.728 13 K HN 0.091 nan 8.250 nan 0.000 0.448 14 L N 0.456 121.499 121.223 -0.300 0.000 2.592 14 L HA 0.126 4.466 4.340 -0.000 0.000 0.227 14 L C -0.229 176.638 176.870 -0.005 0.000 1.127 14 L CA -0.129 54.629 54.840 -0.137 0.000 0.884 14 L CB -0.430 41.459 42.059 -0.284 0.000 1.065 14 L HN 0.203 nan 8.230 nan 0.000 0.457 15 N N -0.430 118.260 118.700 -0.016 0.000 2.735 15 N HA -0.225 4.514 4.740 -0.000 0.000 0.248 15 N C 1.310 176.844 175.510 0.040 0.000 1.083 15 N CA 1.016 54.072 53.050 0.010 0.000 0.703 15 N CB -1.483 37.003 38.487 -0.001 0.000 1.005 15 N HN 0.227 nan 8.380 nan 0.000 0.550 16 S N -0.702 115.041 115.700 0.072 0.000 2.383 16 S HA -0.076 4.394 4.470 -0.000 0.000 0.229 16 S C 1.972 176.643 174.600 0.119 0.000 1.030 16 S CA 1.491 59.780 58.200 0.148 0.000 1.002 16 S CB -0.019 63.360 63.200 0.299 0.000 0.829 16 S HN 0.644 nan 8.310 nan 0.000 0.467 17 A N 1.108 123.983 122.820 0.091 0.000 1.908 17 A HA 0.128 4.448 4.320 -0.000 0.000 0.218 17 A C 2.304 179.914 177.584 0.044 0.000 1.181 17 A CA 1.798 53.874 52.037 0.065 0.000 0.627 17 A CB -1.185 17.846 19.000 0.053 0.000 0.818 17 A HN 0.741 nan 8.150 nan 0.000 0.445 18 A N -1.151 121.690 122.820 0.035 0.000 2.239 18 A HA 0.291 4.611 4.320 -0.000 0.000 0.209 18 A C 0.540 178.134 177.584 0.018 0.000 1.171 18 A CA 0.325 52.374 52.037 0.021 0.000 0.768 18 A CB -0.303 18.704 19.000 0.012 0.000 0.790 18 A HN 0.313 nan 8.150 nan 0.000 0.478 19 I N 1.266 121.854 120.570 0.030 0.000 2.312 19 I HA 0.179 4.349 4.170 -0.000 0.000 0.290 19 I C 0.661 176.787 176.117 0.016 0.000 1.008 19 I CA -0.496 60.819 61.300 0.024 0.000 1.226 19 I CB 0.782 38.809 38.000 0.045 0.000 1.371 19 I HN 0.224 nan 8.210 nan 0.000 0.468 20 S N 5.472 121.167 115.700 -0.008 0.000 2.523 20 S HA 0.436 4.906 4.470 -0.000 0.000 0.275 20 S C -0.407 174.154 174.600 -0.065 0.000 1.281 20 S CA -0.467 57.716 58.200 -0.028 0.000 1.050 20 S CB 1.600 64.779 63.200 -0.035 0.000 0.937 20 S HN 0.594 nan 8.310 nan 0.000 0.492 21 D N 0.851 121.217 120.400 -0.056 0.000 2.523 21 D HA 0.314 4.954 4.640 -0.000 0.000 0.236 21 D C -0.158 176.109 176.300 -0.055 0.000 1.094 21 D CA -0.683 53.280 54.000 -0.061 0.000 0.942 21 D CB 1.104 41.962 40.800 0.096 0.000 1.447 21 D HN 0.580 nan 8.370 nan 0.000 0.479 22 Y N 0.049 120.506 120.300 0.261 0.000 2.632 22 Y HA 0.339 4.889 4.550 -0.000 0.000 0.301 22 Y C 0.899 176.869 175.900 0.118 0.000 1.172 22 Y CA 0.339 58.597 58.100 0.263 0.000 1.328 22 Y CB -0.032 38.706 38.460 0.463 0.000 1.016 22 Y HN 0.328 nan 8.280 nan 0.000 0.529 23 A N -0.554 122.291 122.820 0.041 0.000 2.586 23 A HA 0.584 4.904 4.320 -0.000 0.000 0.290 23 A C -2.887 174.576 177.584 -0.200 0.000 1.086 23 A CA -1.505 50.367 52.037 -0.276 0.000 0.665 23 A CB 0.663 19.022 19.000 -1.069 0.000 1.279 23 A HN -0.160 nan 8.150 nan 0.000 0.423 24 P HA 0.298 nan 4.420 nan 0.000 0.279 24 P C -1.200 175.968 177.300 -0.220 0.000 1.239 24 P CA -0.206 62.795 63.100 -0.166 0.000 0.789 24 P CB 0.705 32.315 31.700 -0.151 0.000 0.933 25 N N 1.011 119.594 118.700 -0.194 0.000 2.362 25 N HA 0.591 5.330 4.740 -0.000 0.000 0.298 25 N C 0.713 175.951 175.510 -0.453 0.000 1.048 25 N CA 0.177 53.019 53.050 -0.346 0.000 0.858 25 N CB 1.943 40.371 38.487 -0.098 0.000 1.218 25 N HN 0.794 nan 8.380 nan 0.000 0.488 26 G N 0.752 108.958 108.800 -0.991 0.000 2.395 26 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.201 26 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.201 26 G C -1.238 173.384 174.900 -0.464 0.000 1.206 26 G CA -0.834 43.864 45.100 -0.670 0.000 1.210 26 G HN 0.455 nan 8.290 nan 0.000 0.557 27 L N 2.018 123.120 121.223 -0.201 0.000 2.313 27 L HA 0.345 4.685 4.340 -0.000 0.000 0.282 27 L C 1.523 178.216 176.870 -0.295 0.000 1.092 27 L CA 0.002 54.599 54.840 -0.405 0.000 0.831 27 L CB 1.060 42.934 42.059 -0.309 0.000 1.159 27 L HN 0.809 nan 8.230 nan 0.000 0.442 28 Q N 3.073 122.702 119.800 -0.286 0.000 2.394 28 Q HA 0.175 4.514 4.340 -0.000 0.000 0.218 28 Q C -0.584 175.414 176.000 -0.003 0.000 0.907 28 Q CA 0.424 56.172 55.803 -0.091 0.000 0.919 28 Q CB 1.370 30.084 28.738 -0.041 0.000 1.051 28 Q HN 0.465 nan 8.270 nan 0.000 0.538 29 V N 1.577 121.436 119.914 -0.092 0.000 2.525 29 V HA 0.194 4.314 4.120 -0.000 0.000 0.299 29 V C -0.649 175.374 176.094 -0.118 0.000 1.034 29 V CA -0.835 61.448 62.300 -0.028 0.000 0.863 29 V CB 1.987 33.838 31.823 0.045 0.000 0.999 29 V HN 0.137 nan 8.190 nan 0.000 0.423 30 E N 2.638 122.784 120.200 -0.090 0.000 2.366 30 E HA 0.593 4.943 4.350 -0.000 0.000 0.266 30 E C 0.328 176.893 176.600 -0.058 0.000 1.051 30 E CA 0.330 56.672 56.400 -0.095 0.000 0.884 30 E CB 1.411 31.071 29.700 -0.066 0.000 1.006 30 E HN 0.853 nan 8.360 nan 0.000 0.417 31 G N 2.690 111.460 108.800 -0.051 0.000 3.183 31 G HA2 0.228 4.188 3.960 -0.000 0.000 0.247 31 G HA3 0.228 4.188 3.960 -0.000 0.000 0.247 31 G C -1.077 173.826 174.900 0.005 0.000 1.211 31 G CA -0.781 44.310 45.100 -0.014 0.000 0.835 31 G HN 0.656 nan 8.290 nan 0.000 0.604 32 K N 0.236 120.648 120.400 0.021 0.000 2.414 32 K HA 0.153 4.473 4.320 -0.000 0.000 0.272 32 K C 0.696 177.319 176.600 0.039 0.000 0.993 32 K CA 0.307 56.611 56.287 0.028 0.000 0.964 32 K CB 1.849 34.369 32.500 0.033 0.000 0.925 32 K HN 0.601 nan 8.250 nan 0.000 0.487 33 E N 1.944 122.166 120.200 0.037 0.000 2.072 33 E HA -0.092 4.258 4.350 -0.000 0.000 0.191 33 E C -0.286 176.350 176.600 0.061 0.000 0.985 33 E CA 0.982 57.410 56.400 0.047 0.000 0.801 33 E CB 0.172 29.893 29.700 0.036 0.000 0.750 33 E HN 0.721 nan 8.360 nan 0.000 0.452 34 T N 1.803 116.387 114.554 0.052 0.000 2.723 34 T HA 0.286 4.636 4.350 -0.000 0.000 0.297 34 T C -0.548 174.189 174.700 0.063 0.000 0.925 34 T CA -0.325 61.806 62.100 0.053 0.000 1.030 34 T CB 1.474 70.365 68.868 0.038 0.000 0.905 34 T HN -0.135 nan 8.240 nan 0.000 0.502 35 V N 4.430 124.391 119.914 0.078 0.000 2.370 35 V HA 0.339 4.459 4.120 -0.000 0.000 0.283 35 V C 0.637 176.769 176.094 0.062 0.000 1.023 35 V CA -0.325 62.028 62.300 0.089 0.000 0.857 35 V CB 1.573 33.478 31.823 0.136 0.000 0.985 35 V HN 0.833 nan 8.190 nan 0.000 0.443 36 Q N 4.351 124.184 119.800 0.054 0.000 2.577 36 Q HA 0.262 4.602 4.340 -0.000 0.000 0.242 36 Q C 0.720 176.744 176.000 0.039 0.000 0.818 36 Q CA 0.604 56.429 55.803 0.037 0.000 0.962 36 Q CB 0.410 29.165 28.738 0.028 0.000 1.272 36 Q HN 0.595 nan 8.270 nan 0.000 0.593 37 K N 1.092 121.520 120.400 0.047 0.000 2.213 37 K HA 0.516 4.835 4.320 -0.000 0.000 0.270 37 K C -1.123 175.517 176.600 0.067 0.000 1.002 37 K CA -0.364 55.952 56.287 0.048 0.000 0.868 37 K CB 0.626 33.151 32.500 0.042 0.000 1.093 37 K HN 0.242 nan 8.250 nan 0.000 0.454 38 I N 3.933 124.545 120.570 0.070 0.000 2.509 38 I HA 0.319 4.489 4.170 -0.000 0.000 0.293 38 I C -0.795 175.378 176.117 0.093 0.000 1.020 38 I CA -1.327 60.029 61.300 0.093 0.000 1.088 38 I CB 2.171 40.226 38.000 0.092 0.000 1.267 38 I HN 0.260 nan 8.210 nan 0.000 0.430 39 V N 3.947 123.925 119.914 0.105 0.000 2.555 39 V HA 0.590 4.710 4.120 -0.000 0.000 0.302 39 V C 0.096 176.271 176.094 0.134 0.000 1.038 39 V CA -0.310 62.048 62.300 0.098 0.000 0.887 39 V CB 2.128 33.993 31.823 0.070 0.000 0.991 39 V HN 0.930 nan 8.190 nan 0.000 0.434 40 T N 1.224 115.876 114.554 0.163 0.000 2.916 40 T HA 0.970 5.319 4.350 -0.000 0.000 0.292 40 T C -0.206 174.638 174.700 0.240 0.000 1.064 40 T CA -0.329 61.915 62.100 0.239 0.000 1.011 40 T CB 2.244 71.290 68.868 0.297 0.000 1.152 40 T HN 1.222 nan 8.240 nan 0.000 0.510 41 G N -0.362 108.622 108.800 0.306 0.000 2.506 41 G HA2 0.477 4.437 3.960 -0.000 0.000 0.292 41 G HA3 0.477 4.437 3.960 -0.000 0.000 0.292 41 G C 0.194 175.327 174.900 0.389 0.000 1.425 41 G CA -0.165 45.084 45.100 0.248 0.000 0.788 41 G HN 0.717 nan 8.290 nan 0.000 0.490 42 V N -0.258 119.899 119.914 0.406 0.000 2.358 42 V HA 0.099 4.219 4.120 -0.000 0.000 0.246 42 V C 1.385 177.729 176.094 0.417 0.000 1.047 42 V CA 2.222 64.765 62.300 0.406 0.000 1.035 42 V CB -0.308 31.733 31.823 0.364 0.000 0.658 42 V HN 0.730 nan 8.190 nan 0.000 0.452 43 T N -0.783 113.983 114.554 0.353 0.000 2.909 43 T HA 0.626 4.976 4.350 -0.000 0.000 0.299 43 T C -0.169 174.656 174.700 0.208 0.000 1.073 43 T CA 0.094 62.380 62.100 0.311 0.000 0.999 43 T CB 1.733 70.767 68.868 0.276 0.000 1.098 43 T HN 0.234 nan 8.240 nan 0.000 0.477 44 A N 2.579 125.505 122.820 0.176 0.000 3.077 44 A HA 0.490 4.809 4.320 -0.000 0.000 0.255 44 A C 1.031 178.746 177.584 0.219 0.000 1.728 44 A CA -0.615 51.504 52.037 0.136 0.000 1.383 44 A CB -1.055 17.910 19.000 -0.058 0.000 1.097 44 A HN 0.783 nan 8.150 nan 0.000 0.634 45 S N -0.495 115.297 115.700 0.153 0.000 2.634 45 S HA 0.210 4.679 4.470 -0.000 0.000 0.261 45 S C 1.078 175.730 174.600 0.086 0.000 1.271 45 S CA 0.069 58.335 58.200 0.109 0.000 0.985 45 S CB 0.698 63.935 63.200 0.063 0.000 0.968 45 S HN 0.519 nan 8.310 nan 0.000 0.568 46 Q N 0.994 120.822 119.800 0.047 0.000 2.084 46 Q HA -0.013 4.327 4.340 -0.000 0.000 0.202 46 Q C 2.198 178.216 176.000 0.030 0.000 0.978 46 Q CA 2.183 58.006 55.803 0.033 0.000 0.844 46 Q CB -1.184 27.558 28.738 0.007 0.000 0.898 46 Q HN 0.906 nan 8.270 nan 0.000 0.426 47 A N 0.589 123.421 122.820 0.019 0.000 1.892 47 A HA -0.198 4.122 4.320 -0.000 0.000 0.218 47 A C 2.128 179.722 177.584 0.017 0.000 1.188 47 A CA 1.573 53.617 52.037 0.010 0.000 0.631 47 A CB -0.985 18.013 19.000 -0.005 0.000 0.822 47 A HN 0.516 nan 8.150 nan 0.000 0.447 48 L N -1.160 120.082 121.223 0.032 0.000 2.046 48 L HA -0.151 4.189 4.340 -0.000 0.000 0.208 48 L C 2.447 179.340 176.870 0.040 0.000 1.077 48 L CA 1.400 56.260 54.840 0.032 0.000 0.747 48 L CB -0.443 41.651 42.059 0.057 0.000 0.896 48 L HN 0.331 nan 8.230 nan 0.000 0.432 49 L N 0.155 121.412 121.223 0.055 0.000 2.043 49 L HA -0.283 4.056 4.340 -0.000 0.000 0.212 49 L C 2.207 179.101 176.870 0.039 0.000 1.075 49 L CA 1.794 56.669 54.840 0.058 0.000 0.752 49 L CB -0.986 41.117 42.059 0.074 0.000 0.891 49 L HN 0.290 nan 8.230 nan 0.000 0.432 50 D N -1.134 119.283 120.400 0.028 0.000 2.269 50 D HA -0.128 4.512 4.640 -0.000 0.000 0.208 50 D C 2.130 178.440 176.300 0.016 0.000 0.963 50 D CA 0.507 54.519 54.000 0.019 0.000 0.864 50 D CB 0.088 40.895 40.800 0.011 0.000 0.936 50 D HN 0.308 nan 8.370 nan 0.000 0.505 51 E N 0.718 120.926 120.200 0.014 0.000 2.076 51 E HA -0.002 4.348 4.350 -0.000 0.000 0.190 51 E C 2.084 178.694 176.600 0.017 0.000 0.979 51 E CA 0.542 56.946 56.400 0.008 0.000 0.807 51 E CB -0.141 29.556 29.700 -0.004 0.000 0.761 51 E HN 0.175 nan 8.360 nan 0.000 0.454 52 A N 0.894 123.731 122.820 0.027 0.000 1.883 52 A HA -0.157 4.163 4.320 -0.000 0.000 0.217 52 A C 2.587 180.192 177.584 0.034 0.000 1.186 52 A CA 1.632 53.691 52.037 0.038 0.000 0.624 52 A CB -0.760 18.271 19.000 0.051 0.000 0.822 52 A HN 0.142 nan 8.150 nan 0.000 0.444 53 V N 0.137 120.070 119.914 0.031 0.000 2.343 53 V HA -0.263 3.857 4.120 -0.000 0.000 0.247 53 V C 2.666 178.773 176.094 0.021 0.000 1.051 53 V CA 2.321 64.637 62.300 0.027 0.000 1.036 53 V CB -0.818 31.019 31.823 0.024 0.000 0.654 53 V HN 0.703 nan 8.190 nan 0.000 0.451 54 R N -0.175 120.336 120.500 0.018 0.000 2.120 54 R HA -0.072 4.268 4.340 -0.000 0.000 0.234 54 R C 1.873 178.182 176.300 0.015 0.000 1.123 54 R CA 1.390 57.498 56.100 0.013 0.000 0.975 54 R CB -0.117 30.189 30.300 0.009 0.000 0.866 54 R HN 0.475 nan 8.270 nan 0.000 0.446 55 L N -0.313 120.921 121.223 0.018 0.000 2.607 55 L HA 0.284 4.624 4.340 -0.000 0.000 0.228 55 L C 0.874 177.758 176.870 0.024 0.000 1.123 55 L CA 0.321 55.173 54.840 0.019 0.000 0.890 55 L CB 0.611 42.682 42.059 0.021 0.000 1.103 55 L HN 0.491 nan 8.230 nan 0.000 0.468 56 G N 1.059 109.874 108.800 0.025 0.000 2.221 56 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.265 56 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.265 56 G C 0.460 175.382 174.900 0.036 0.000 1.041 56 G CA 0.186 45.303 45.100 0.028 0.000 0.807 56 G HN 0.503 nan 8.290 nan 0.000 0.502 57 A N -0.783 122.062 122.820 0.042 0.000 2.448 57 A HA 0.537 4.857 4.320 -0.000 0.000 0.239 57 A C 1.187 178.808 177.584 0.061 0.000 1.080 57 A CA 0.863 52.933 52.037 0.055 0.000 0.779 57 A CB 0.391 19.429 19.000 0.063 0.000 1.026 57 A HN 0.238 nan 8.150 nan 0.000 0.499 58 D N -0.383 120.062 120.400 0.075 0.000 2.422 58 D HA 0.379 5.019 4.640 -0.000 0.000 0.218 58 D C 0.495 176.860 176.300 0.108 0.000 1.047 58 D CA 1.442 55.490 54.000 0.080 0.000 0.885 58 D CB 0.422 41.271 40.800 0.082 0.000 1.035 58 D HN 0.719 nan 8.370 nan 0.000 0.502 59 A N 0.087 122.991 122.820 0.141 0.000 2.556 59 A HA 0.658 4.978 4.320 -0.000 0.000 0.294 59 A C -1.289 176.407 177.584 0.187 0.000 1.091 59 A CA -0.516 51.645 52.037 0.207 0.000 0.704 59 A CB 1.907 21.134 19.000 0.378 0.000 1.300 59 A HN -0.112 nan 8.150 nan 0.000 0.406 60 V N 1.446 121.484 119.914 0.207 0.000 2.709 60 V HA 0.549 4.669 4.120 -0.000 0.000 0.308 60 V C -0.792 175.452 176.094 0.250 0.000 1.062 60 V CA -0.246 62.159 62.300 0.175 0.000 0.901 60 V CB 1.702 33.592 31.823 0.112 0.000 1.003 60 V HN 0.724 nan 8.190 nan 0.000 0.425 61 I N 5.103 125.826 120.570 0.254 0.000 2.498 61 I HA 0.725 4.895 4.170 -0.000 0.000 0.290 61 I C -0.569 175.709 176.117 0.269 0.000 1.032 61 I CA -0.819 60.673 61.300 0.321 0.000 1.073 61 I CB 2.094 40.295 38.000 0.336 0.000 1.251 61 I HN 0.523 nan 8.210 nan 0.000 0.426 62 V N 1.277 121.336 119.914 0.242 0.000 3.160 62 V HA 0.446 4.566 4.120 -0.000 0.000 0.310 62 V C 0.264 176.522 176.094 0.273 0.000 1.181 62 V CA -0.525 61.919 62.300 0.240 0.000 1.047 62 V CB 1.880 33.807 31.823 0.173 0.000 1.068 62 V HN 0.784 nan 8.190 nan 0.000 0.441 63 H N 0.142 119.303 119.070 0.151 0.000 2.448 63 H HA 0.296 4.852 4.556 -0.000 0.000 0.292 63 H C 0.341 175.656 175.328 -0.022 0.000 1.035 63 H CA 1.493 57.578 56.048 0.061 0.000 1.349 63 H CB -0.068 29.667 29.762 -0.045 0.000 1.425 63 H HN 0.824 nan 8.280 nan 0.000 0.539 64 H N -0.232 118.952 119.070 0.190 0.000 2.685 64 H HA 0.489 5.045 4.556 -0.000 0.000 0.307 64 H C 0.495 175.930 175.328 0.178 0.000 1.017 64 H CA -0.070 56.109 56.048 0.219 0.000 1.237 64 H CB 1.602 31.459 29.762 0.157 0.000 1.409 64 H HN 0.433 nan 8.280 nan 0.000 0.488 65 G N 1.435 110.334 108.800 0.164 0.000 2.782 65 G HA2 0.241 4.201 3.960 -0.000 0.000 0.201 65 G HA3 0.241 4.201 3.960 -0.000 0.000 0.201 65 G C -0.943 173.874 174.900 -0.137 0.000 1.374 65 G CA -0.262 44.681 45.100 -0.262 0.000 1.039 65 G HN 0.336 nan 8.290 nan 0.000 0.576 66 Y N -1.987 118.056 120.300 -0.429 0.000 2.719 66 Y HA 0.580 5.130 4.550 -0.000 0.000 0.335 66 Y C 0.255 175.606 175.900 -0.916 0.000 1.198 66 Y CA -2.063 55.605 58.100 -0.719 0.000 1.274 66 Y CB -0.262 37.442 38.460 -1.260 0.000 1.500 66 Y HN 0.336 nan 8.280 nan 0.000 0.616 67 F N -2.376 117.532 119.950 -0.071 0.000 2.905 67 F HA -0.224 4.303 4.527 -0.000 0.000 0.311 67 F C -0.938 174.644 175.800 -0.364 0.000 1.005 67 F CA -0.749 57.143 58.000 -0.180 0.000 1.029 67 F CB -2.472 36.419 39.000 -0.183 0.000 1.151 67 F HN 0.301 nan 8.300 nan 0.000 0.805 68 W N 0.887 122.273 121.300 0.144 0.000 2.215 68 W HA 0.501 5.160 4.660 -0.000 0.000 0.342 68 W C 0.997 177.582 176.519 0.111 0.000 1.237 68 W CA -0.791 56.613 57.345 0.099 0.000 1.283 68 W CB 0.416 29.895 29.460 0.031 0.000 1.131 68 W HN -0.070 nan 8.180 nan 0.000 0.606 69 K N 0.957 121.548 120.400 0.318 0.000 2.436 69 K HA 0.212 4.532 4.320 -0.000 0.000 0.275 69 K C 1.062 177.782 176.600 0.201 0.000 0.999 69 K CA 1.289 57.712 56.287 0.228 0.000 0.980 69 K CB 0.299 32.948 32.500 0.249 0.000 0.919 69 K HN 0.811 nan 8.250 nan 0.000 0.484 70 G N 2.031 110.916 108.800 0.141 0.000 2.284 70 G HA2 -0.360 3.599 3.960 -0.000 0.000 0.261 70 G HA3 -0.360 3.599 3.960 -0.000 0.000 0.261 70 G C 0.073 175.035 174.900 0.103 0.000 0.997 70 G CA 0.827 45.992 45.100 0.108 0.000 0.621 70 G HN 0.770 nan 8.290 nan 0.000 0.534 71 E N 0.998 121.283 120.200 0.142 0.000 2.398 71 E HA 0.500 4.849 4.350 -0.000 0.000 0.263 71 E C 0.480 177.138 176.600 0.096 0.000 1.046 71 E CA 0.168 56.642 56.400 0.122 0.000 0.908 71 E CB 0.884 30.690 29.700 0.177 0.000 0.963 71 E HN 0.356 nan 8.360 nan 0.000 0.431 72 S N 2.828 118.568 115.700 0.067 0.000 2.549 72 S HA 0.097 4.567 4.470 -0.000 0.000 0.283 72 S C -1.613 173.026 174.600 0.066 0.000 1.320 72 S CA -1.207 57.025 58.200 0.053 0.000 1.058 72 S CB 0.647 63.866 63.200 0.032 0.000 0.882 72 S HN 0.505 nan 8.310 nan 0.000 0.498 73 P HA 0.074 nan 4.420 nan 0.000 0.225 73 P C -0.053 177.281 177.300 0.056 0.000 1.156 73 P CA 0.048 63.191 63.100 0.071 0.000 0.787 73 P CB 0.013 31.738 31.700 0.042 0.000 0.802 74 V N 1.775 121.710 119.914 0.035 0.000 2.694 74 V HA -0.109 4.010 4.120 -0.000 0.000 0.306 74 V C 0.839 176.943 176.094 0.017 0.000 1.054 74 V CA 0.371 62.684 62.300 0.021 0.000 1.161 74 V CB 0.089 31.919 31.823 0.012 0.000 0.916 74 V HN 0.070 nan 8.190 nan 0.000 0.490 75 I N 7.264 127.841 120.570 0.012 0.000 2.307 75 I HA 0.521 4.691 4.170 -0.000 0.000 0.287 75 I C 0.095 176.203 176.117 -0.014 0.000 1.054 75 I CA -0.157 61.142 61.300 -0.001 0.000 1.218 75 I CB -0.143 37.864 38.000 0.012 0.000 1.398 75 I HN 0.650 nan 8.210 nan 0.000 0.475 76 R N 4.334 124.818 120.500 -0.026 0.000 2.707 76 R HA 0.681 5.020 4.340 -0.000 0.000 0.272 76 R C -0.200 176.076 176.300 -0.039 0.000 1.011 76 R CA -0.274 55.810 56.100 -0.027 0.000 0.893 76 R CB 1.926 32.215 30.300 -0.019 0.000 1.233 76 R HN 0.838 nan 8.270 nan 0.000 0.464 80 R N 1.846 122.296 120.500 -0.083 0.000 2.066 80 R HA -0.018 4.322 4.340 -0.000 0.000 0.232 80 R C 1.307 177.580 176.300 -0.045 0.000 1.131 80 R CA 2.057 58.128 56.100 -0.048 0.000 0.955 80 R CB -0.137 30.145 30.300 -0.031 0.000 0.851 80 R HN 0.090 nan 8.270 nan 0.000 0.432 81 N N 0.741 119.412 118.700 -0.048 0.000 2.223 81 N HA -0.139 4.601 4.740 -0.000 0.000 0.185 81 N C 1.813 177.305 175.510 -0.030 0.000 1.016 81 N CA 1.195 54.226 53.050 -0.032 0.000 0.863 81 N CB -0.269 38.200 38.487 -0.029 0.000 0.983 81 N HN 0.337 nan 8.380 nan 0.000 0.429 82 R N 0.642 121.102 120.500 -0.066 0.000 2.062 82 R HA 0.078 4.418 4.340 -0.000 0.000 0.231 82 R C 2.353 178.658 176.300 0.008 0.000 1.136 82 R CA 0.829 56.901 56.100 -0.047 0.000 0.948 82 R CB -0.394 29.790 30.300 -0.194 0.000 0.845 82 R HN 0.164 nan 8.270 nan 0.000 0.430 83 L N 0.816 122.022 121.223 -0.027 0.000 2.093 83 L HA -0.169 4.171 4.340 -0.000 0.000 0.208 83 L C 2.636 179.530 176.870 0.039 0.000 1.085 83 L CA 1.272 56.137 54.840 0.042 0.000 0.755 83 L CB -0.407 41.672 42.059 0.033 0.000 0.904 83 L HN 0.204 nan 8.230 nan 0.000 0.435 84 K N 0.031 120.440 120.400 0.015 0.000 2.026 84 K HA -0.173 4.147 4.320 -0.000 0.000 0.208 84 K C 2.022 178.637 176.600 0.025 0.000 1.048 84 K CA 1.929 58.227 56.287 0.017 0.000 0.929 84 K CB -0.110 32.394 32.500 0.007 0.000 0.713 84 K HN 0.141 nan 8.250 nan 0.000 0.439 85 T N 1.846 116.416 114.554 0.026 0.000 2.737 85 T HA -0.162 4.187 4.350 -0.000 0.000 0.269 85 T C 1.769 176.494 174.700 0.042 0.000 1.040 85 T CA 1.558 63.677 62.100 0.032 0.000 1.142 85 T CB -0.129 68.761 68.868 0.036 0.000 0.861 85 T HN 0.164 nan 8.240 nan 0.000 0.456 86 L N -0.093 121.165 121.223 0.057 0.000 2.023 86 L HA 0.059 4.399 4.340 -0.000 0.000 0.205 86 L C 2.444 179.340 176.870 0.043 0.000 1.073 86 L CA 1.034 55.909 54.840 0.058 0.000 0.745 86 L CB -0.442 41.668 42.059 0.084 0.000 0.900 86 L HN 0.210 nan 8.230 nan 0.000 0.435 87 L N -0.441 120.808 121.223 0.043 0.000 2.141 87 L HA -0.128 4.212 4.340 -0.000 0.000 0.209 87 L C 2.652 179.536 176.870 0.024 0.000 1.094 87 L CA 0.923 55.782 54.840 0.032 0.000 0.763 87 L CB -0.584 41.494 42.059 0.033 0.000 0.908 87 L HN 0.226 nan 8.230 nan 0.000 0.437 88 A N -0.668 122.166 122.820 0.024 0.000 2.067 88 A HA -0.054 4.265 4.320 -0.000 0.000 0.217 88 A C 1.696 179.292 177.584 0.019 0.000 1.156 88 A CA 0.937 52.985 52.037 0.019 0.000 0.683 88 A CB -0.213 18.797 19.000 0.016 0.000 0.808 88 A HN 0.399 nan 8.150 nan 0.000 0.455 89 N N 0.367 119.081 118.700 0.023 0.000 2.214 89 N HA 0.038 4.778 4.740 -0.000 0.000 0.214 89 N C -0.833 174.692 175.510 0.025 0.000 1.132 89 N CA 0.306 53.371 53.050 0.024 0.000 0.856 89 N CB 0.337 38.840 38.487 0.027 0.000 1.020 89 N HN 0.283 nan 8.380 nan 0.000 0.509 90 D N 0.751 121.165 120.400 0.023 0.000 2.811 90 D HA -0.195 4.445 4.640 -0.000 0.000 0.231 90 D C 0.012 176.327 176.300 0.025 0.000 1.157 90 D CA 0.745 54.757 54.000 0.021 0.000 0.716 90 D CB -1.416 39.397 40.800 0.021 0.000 1.077 90 D HN 0.430 nan 8.370 nan 0.000 0.428 91 I N 0.903 121.490 120.570 0.029 0.000 2.428 91 I HA 0.063 4.233 4.170 -0.000 0.000 0.289 91 I C 1.098 177.224 176.117 0.016 0.000 1.019 91 I CA -0.337 60.985 61.300 0.037 0.000 1.351 91 I CB 0.735 38.763 38.000 0.045 0.000 1.412 91 I HN -0.160 nan 8.210 nan 0.000 0.513 92 N N 5.846 124.554 118.700 0.013 0.000 2.518 92 N HA 0.374 5.114 4.740 -0.000 0.000 0.283 92 N C -1.008 174.441 175.510 -0.103 0.000 1.119 92 N CA -0.574 52.422 53.050 -0.090 0.000 0.983 92 N CB 2.314 40.732 38.487 -0.114 0.000 1.139 92 N HN 0.244 nan 8.380 nan 0.000 0.465 93 L N 2.932 124.022 121.223 -0.222 0.000 2.333 93 L HA 0.471 4.811 4.340 -0.000 0.000 0.280 93 L C -1.646 175.029 176.870 -0.324 0.000 1.004 93 L CA -0.541 54.198 54.840 -0.168 0.000 0.820 93 L CB 0.671 42.628 42.059 -0.170 0.000 1.247 93 L HN 0.384 nan 8.230 nan 0.000 0.416 94 Y N 2.836 123.071 120.300 -0.109 0.000 2.468 94 Y HA 0.842 5.392 4.550 -0.000 0.000 0.342 94 Y C 0.628 176.341 175.900 -0.312 0.000 1.021 94 Y CA -0.592 57.348 58.100 -0.265 0.000 1.079 94 Y CB 2.547 40.918 38.460 -0.148 0.000 1.226 94 Y HN 0.707 nan 8.280 nan 0.000 0.460 95 G N 1.479 110.026 108.800 -0.422 0.000 2.701 95 G HA2 0.463 4.423 3.960 -0.000 0.000 0.300 95 G HA3 0.463 4.423 3.960 -0.000 0.000 0.300 95 G C -2.248 172.364 174.900 -0.480 0.000 1.410 95 G CA -0.594 44.343 45.100 -0.271 0.000 1.014 95 G HN 0.451 nan 8.290 nan 0.000 0.509 96 W N 2.725 124.101 121.300 0.126 0.000 2.715 96 W HA 0.377 5.037 4.660 -0.000 0.000 0.331 96 W C -0.103 176.577 176.519 0.269 0.000 1.031 96 W CA -0.593 56.842 57.345 0.149 0.000 1.237 96 W CB 1.905 31.428 29.460 0.106 0.000 1.378 96 W HN 0.790 nan 8.180 nan 0.000 0.454 97 H N 1.958 121.183 119.070 0.260 0.000 3.451 97 H HA 0.137 4.693 4.556 -0.000 0.000 0.250 97 H C 1.833 177.403 175.328 0.404 0.000 1.398 97 H CA 0.249 56.450 56.048 0.255 0.000 1.896 97 H CB 0.214 30.105 29.762 0.215 0.000 1.575 97 H HN 0.287 nan 8.280 nan 0.000 0.539 98 L N 0.512 121.778 121.223 0.072 0.000 2.081 98 L HA -0.148 4.192 4.340 -0.000 0.000 0.212 98 L C -0.652 176.283 176.870 0.108 0.000 1.080 98 L CA 1.232 56.081 54.840 0.015 0.000 0.754 98 L CB -1.567 40.503 42.059 0.018 0.000 0.893 98 L HN 0.395 nan 8.230 nan 0.000 0.433 99 P HA -0.192 nan 4.420 nan 0.000 0.216 99 P C 1.662 179.026 177.300 0.106 0.000 1.150 99 P CA 1.133 64.320 63.100 0.145 0.000 0.837 99 P CB 0.064 31.899 31.700 0.225 0.000 0.786 100 L N -1.327 119.996 121.223 0.168 0.000 2.599 100 L HA 0.038 4.378 4.340 -0.000 0.000 0.230 100 L C 1.332 178.170 176.870 -0.053 0.000 1.141 100 L CA 1.665 56.538 54.840 0.054 0.000 0.877 100 L CB -0.837 41.308 42.059 0.142 0.000 1.009 100 L HN -0.158 nan 8.230 nan 0.000 0.447 101 D N -0.569 119.829 120.400 -0.004 0.000 2.201 101 D HA 0.093 4.733 4.640 -0.000 0.000 0.209 101 D C 1.921 178.207 176.300 -0.023 0.000 0.961 101 D CA 1.186 55.160 54.000 -0.042 0.000 0.861 101 D CB 0.465 41.275 40.800 0.015 0.000 0.997 101 D HN 0.420 nan 8.370 nan 0.000 0.486 102 A N 0.116 122.931 122.820 -0.009 0.000 2.081 102 A HA -0.064 4.256 4.320 -0.000 0.000 0.214 102 A C 1.067 178.625 177.584 -0.043 0.000 1.158 102 A CA -0.000 52.015 52.037 -0.037 0.000 0.724 102 A CB -0.502 18.471 19.000 -0.046 0.000 0.826 102 A HN 0.231 nan 8.150 nan 0.000 0.463 103 H N 1.122 120.133 119.070 -0.098 0.000 3.214 103 H HA -0.022 4.534 4.556 -0.000 0.000 0.291 103 H C -1.659 173.604 175.328 -0.109 0.000 0.926 103 H CA -0.489 55.484 56.048 -0.124 0.000 1.409 103 H CB 0.815 30.471 29.762 -0.178 0.000 1.406 103 H HN 0.082 nan 8.280 nan 0.000 0.561 104 P HA -0.149 nan 4.420 nan 0.000 0.220 104 P C 1.112 178.359 177.300 -0.089 0.000 1.144 104 P CA 1.407 64.367 63.100 -0.234 0.000 0.800 104 P CB 0.269 31.803 31.700 -0.275 0.000 0.772 105 E N -1.302 118.928 120.200 0.050 0.000 2.207 105 E HA -0.010 4.340 4.350 -0.000 0.000 0.197 105 E C 1.401 178.056 176.600 0.092 0.000 0.914 105 E CA 0.207 56.674 56.400 0.111 0.000 0.914 105 E CB -0.243 29.543 29.700 0.144 0.000 0.893 105 E HN -0.056 nan 8.360 nan 0.000 0.479 106 L N 1.409 122.719 121.223 0.144 0.000 2.446 106 L HA 0.257 4.597 4.340 -0.000 0.000 0.219 106 L C 1.326 178.141 176.870 -0.092 0.000 1.116 106 L CA 0.899 55.671 54.840 -0.113 0.000 0.844 106 L CB -0.615 41.178 42.059 -0.444 0.000 0.970 106 L HN 0.078 nan 8.230 nan 0.000 0.457 107 G N -0.759 108.040 108.800 -0.001 0.000 2.544 107 G HA2 0.045 4.005 3.960 -0.000 0.000 0.242 107 G HA3 0.045 4.005 3.960 -0.000 0.000 0.242 107 G C 0.920 175.784 174.900 -0.059 0.000 1.247 107 G CA -0.373 44.705 45.100 -0.037 0.000 0.840 107 G HN 0.156 nan 8.290 nan 0.000 0.578 108 N N 1.109 119.745 118.700 -0.107 0.000 2.060 108 N HA -0.171 4.569 4.740 -0.000 0.000 0.195 108 N C 1.991 177.508 175.510 0.011 0.000 1.028 108 N CA 1.416 54.408 53.050 -0.097 0.000 0.861 108 N CB -0.189 38.211 38.487 -0.145 0.000 1.029 108 N HN 0.495 nan 8.380 nan 0.000 0.428 109 N N 0.801 119.544 118.700 0.071 0.000 2.120 109 N HA -0.042 4.697 4.740 -0.000 0.000 0.188 109 N C 1.623 177.344 175.510 0.353 0.000 1.024 109 N CA 1.256 54.468 53.050 0.269 0.000 0.852 109 N CB -0.447 38.115 38.487 0.126 0.000 1.003 109 N HN 0.284 nan 8.380 nan 0.000 0.424 110 A N 0.846 123.760 122.820 0.157 0.000 1.969 110 A HA -0.086 4.234 4.320 -0.000 0.000 0.218 110 A C 2.017 179.619 177.584 0.030 0.000 1.169 110 A CA 0.975 53.080 52.037 0.113 0.000 0.635 110 A CB -0.228 18.796 19.000 0.039 0.000 0.810 110 A HN 0.190 nan 8.150 nan 0.000 0.445 111 Q N -0.586 119.206 119.800 -0.014 0.000 2.297 111 Q HA 0.028 4.368 4.340 -0.000 0.000 0.204 111 Q C 2.006 177.933 176.000 -0.121 0.000 0.962 111 Q CA 0.548 56.306 55.803 -0.074 0.000 0.879 111 Q CB -0.263 28.415 28.738 -0.101 0.000 0.947 111 Q HN 0.676 nan 8.270 nan 0.000 0.462 112 L N 0.003 121.148 121.223 -0.130 0.000 2.095 112 L HA -0.079 4.261 4.340 -0.000 0.000 0.204 112 L C 2.162 178.800 176.870 -0.387 0.000 1.080 112 L CA 1.057 55.745 54.840 -0.254 0.000 0.759 112 L CB -0.461 41.431 42.059 -0.277 0.000 0.914 112 L HN 0.114 nan 8.230 nan 0.000 0.439 113 A N 0.173 122.735 122.820 -0.429 0.000 1.873 113 A HA -0.266 4.053 4.320 -0.000 0.000 0.218 113 A C 2.462 179.891 177.584 -0.259 0.000 1.193 113 A CA 2.102 53.832 52.037 -0.512 0.000 0.629 113 A CB -0.934 17.919 19.000 -0.246 0.000 0.826 113 A HN 0.516 nan 8.150 nan 0.000 0.447 114 A N -0.602 122.126 122.820 -0.154 0.000 1.883 114 A HA -0.114 4.206 4.320 -0.000 0.000 0.217 114 A C 2.191 179.703 177.584 -0.122 0.000 1.186 114 A CA 1.930 53.902 52.037 -0.108 0.000 0.624 114 A CB -0.762 18.191 19.000 -0.079 0.000 0.822 114 A HN 0.890 nan 8.150 nan 0.000 0.444 115 L N -0.494 120.628 121.223 -0.168 0.000 2.079 115 L HA -0.083 4.257 4.340 -0.000 0.000 0.210 115 L C 1.969 178.688 176.870 -0.252 0.000 1.081 115 L CA 1.774 56.489 54.840 -0.208 0.000 0.752 115 L CB -0.252 41.664 42.059 -0.238 0.000 0.896 115 L HN 0.398 nan 8.230 nan 0.000 0.433 116 L N -0.625 120.459 121.223 -0.233 0.000 2.592 116 L HA 0.269 4.609 4.340 -0.000 0.000 0.227 116 L C 1.270 178.281 176.870 0.236 0.000 1.127 116 L CA 0.464 55.230 54.840 -0.123 0.000 0.884 116 L CB -0.645 41.280 42.059 -0.222 0.000 1.065 116 L HN 0.541 nan 8.230 nan 0.000 0.457 117 G N 1.620 110.466 108.800 0.077 0.000 2.212 117 G HA2 -0.263 3.696 3.960 -0.000 0.000 0.255 117 G HA3 -0.263 3.696 3.960 -0.000 0.000 0.255 117 G C -0.132 174.761 174.900 -0.011 0.000 1.062 117 G CA -0.177 44.978 45.100 0.092 0.000 0.815 117 G HN 0.289 nan 8.290 nan 0.000 0.497 118 I N 0.818 121.328 120.570 -0.101 0.000 2.377 118 I HA 0.349 4.519 4.170 -0.000 0.000 0.293 118 I C 0.651 176.725 176.117 -0.073 0.000 0.987 118 I CA -0.695 60.533 61.300 -0.119 0.000 1.185 118 I CB 1.850 39.673 38.000 -0.296 0.000 1.341 118 I HN 0.036 nan 8.210 nan 0.000 0.455 119 T N 5.610 120.147 114.554 -0.028 0.000 2.761 119 T HA 0.277 4.627 4.350 -0.000 0.000 0.296 119 T C 0.432 175.121 174.700 -0.019 0.000 0.934 119 T CA -0.353 61.730 62.100 -0.027 0.000 1.091 119 T CB 0.888 69.738 68.868 -0.030 0.000 0.896 119 T HN 0.185 nan 8.240 nan 0.000 0.515 123 E N -0.833 119.334 120.200 -0.055 0.000 2.308 123 E HA 0.507 4.857 4.350 -0.000 0.000 0.275 123 E C 0.023 176.549 176.600 -0.123 0.000 0.890 123 E CA -0.796 55.534 56.400 -0.117 0.000 0.754 123 E CB 2.135 31.741 29.700 -0.157 0.000 1.207 123 E HN 0.322 nan 8.360 nan 0.000 0.426 124 I N 1.902 122.302 120.570 -0.282 0.000 2.494 124 I HA 0.129 4.299 4.170 -0.000 0.000 0.250 124 I C 0.660 176.637 176.117 -0.234 0.000 1.112 124 I CA 0.681 61.729 61.300 -0.419 0.000 1.438 124 I CB 0.275 37.951 38.000 -0.540 0.000 1.111 124 I HN 0.516 nan 8.210 nan 0.000 0.431 125 E N -1.112 118.937 120.200 -0.252 0.000 2.412 125 E HA 0.206 4.556 4.350 -0.000 0.000 0.279 125 E C -2.039 174.415 176.600 -0.244 0.000 0.984 125 E CA -1.648 54.628 56.400 -0.207 0.000 0.788 125 E CB 2.399 31.952 29.700 -0.244 0.000 1.277 125 E HN -0.307 nan 8.360 nan 0.000 0.455 126 P HA -0.218 nan 4.420 nan 0.000 0.222 126 P C 0.483 177.662 177.300 -0.202 0.000 1.155 126 P CA 1.661 64.672 63.100 -0.148 0.000 0.890 126 P CB 0.159 31.814 31.700 -0.076 0.000 0.790 127 L N -2.683 118.362 121.223 -0.297 0.000 2.965 127 L HA 0.157 4.497 4.340 -0.000 0.000 0.254 127 L C -0.103 176.492 176.870 -0.458 0.000 1.220 127 L CA -0.220 54.447 54.840 -0.288 0.000 1.023 127 L CB 0.627 42.605 42.059 -0.135 0.000 1.355 127 L HN -0.283 nan 8.230 nan 0.000 0.545 128 V N 1.538 121.137 119.914 -0.525 0.000 2.313 128 V HA 0.296 4.416 4.120 -0.000 0.000 0.262 128 V C -2.144 173.651 176.094 -0.500 0.000 1.011 128 V CA -1.247 60.741 62.300 -0.520 0.000 0.858 128 V CB 0.702 32.210 31.823 -0.525 0.000 1.104 128 V HN 0.028 nan 8.190 nan 0.000 0.456 129 P HA 0.284 nan 4.420 nan 0.000 0.276 129 P C -0.746 176.110 177.300 -0.740 0.000 1.261 129 P CA -0.223 62.444 63.100 -0.721 0.000 0.800 129 P CB 1.522 32.703 31.700 -0.866 0.000 1.066 130 W N -0.841 120.133 121.300 -0.544 0.000 3.083 130 W HA 0.740 5.400 4.660 -0.000 0.000 0.333 130 W C -1.190 175.404 176.519 0.125 0.000 1.217 130 W CA -0.912 56.332 57.345 -0.169 0.000 1.170 130 W CB 1.261 30.634 29.460 -0.146 0.000 1.437 130 W HN 0.744 nan 8.180 nan 0.000 0.557 131 G N 0.622 109.723 108.800 0.501 0.000 2.500 131 G HA2 0.479 4.439 3.960 -0.000 0.000 0.299 131 G HA3 0.479 4.439 3.960 -0.000 0.000 0.299 131 G C -2.013 173.097 174.900 0.349 0.000 1.242 131 G CA -0.864 44.351 45.100 0.192 0.000 0.859 131 G HN 0.485 nan 8.290 nan 0.000 0.481 132 E N -0.349 119.961 120.200 0.184 0.000 2.292 132 E HA 0.432 4.782 4.350 -0.000 0.000 0.272 132 E C -0.802 175.839 176.600 0.068 0.000 0.881 132 E CA -0.738 55.762 56.400 0.168 0.000 0.754 132 E CB 2.905 32.697 29.700 0.154 0.000 1.201 132 E HN 0.342 nan 8.360 nan 0.000 0.425 133 L N 2.549 123.796 121.223 0.040 0.000 2.490 133 L HA 0.065 4.405 4.340 -0.000 0.000 0.274 133 L C 1.147 177.992 176.870 -0.041 0.000 1.201 133 L CA 0.212 55.032 54.840 -0.033 0.000 0.869 133 L CB 0.148 42.160 42.059 -0.079 0.000 1.123 133 L HN 0.700 nan 8.230 nan 0.000 0.484 137 V N -1.166 118.664 119.914 -0.139 0.000 3.159 137 V HA 0.879 4.999 4.120 -0.000 0.000 0.308 137 V C -2.996 173.023 176.094 -0.126 0.000 1.190 137 V CA -2.614 59.597 62.300 -0.149 0.000 1.037 137 V CB 2.086 33.778 31.823 -0.218 0.000 1.060 137 V HN 0.286 nan 8.190 nan 0.000 0.437 138 P HA 0.279 nan 4.420 nan 0.000 0.272 138 P C 1.054 178.225 177.300 -0.215 0.000 1.240 138 P CA 0.653 63.696 63.100 -0.096 0.000 0.791 138 P CB 0.770 32.445 31.700 -0.042 0.000 0.978 139 G N 0.715 109.331 108.800 -0.306 0.000 2.442 139 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.219 139 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.219 139 G C 1.282 175.768 174.900 -0.690 0.000 1.141 139 G CA 0.567 45.350 45.100 -0.530 0.000 0.763 139 G HN 0.465 nan 8.290 nan 0.000 0.554 140 L N 0.368 121.248 121.223 -0.573 0.000 2.046 140 L HA 0.064 4.404 4.340 -0.000 0.000 0.208 140 L C 2.524 179.149 176.870 -0.409 0.000 1.077 140 L CA 2.466 56.909 54.840 -0.661 0.000 0.747 140 L CB -0.419 41.492 42.059 -0.248 0.000 0.896 140 L HN 0.384 nan 8.230 nan 0.000 0.432 141 E N -1.069 118.966 120.200 -0.275 0.000 2.152 141 E HA -0.202 4.148 4.350 -0.000 0.000 0.192 141 E C 2.112 178.595 176.600 -0.196 0.000 0.983 141 E CA 0.806 57.089 56.400 -0.195 0.000 0.818 141 E CB -0.112 29.486 29.700 -0.170 0.000 0.758 141 E HN 0.418 nan 8.360 nan 0.000 0.467 142 L N 0.719 121.785 121.223 -0.262 0.000 2.131 142 L HA -0.064 4.276 4.340 -0.000 0.000 0.210 142 L C 2.082 178.777 176.870 -0.293 0.000 1.092 142 L CA 2.042 56.719 54.840 -0.272 0.000 0.759 142 L CB -0.709 41.144 42.059 -0.344 0.000 0.903 142 L HN 0.124 nan 8.230 nan 0.000 0.435 143 A N -1.556 121.093 122.820 -0.284 0.000 1.930 143 A HA -0.139 4.180 4.320 -0.000 0.000 0.217 143 A C 2.356 179.884 177.584 -0.092 0.000 1.175 143 A CA 1.765 53.710 52.037 -0.154 0.000 0.627 143 A CB -0.788 18.096 19.000 -0.194 0.000 0.815 143 A HN 0.520 nan 8.150 nan 0.000 0.443 144 S N -1.490 114.161 115.700 -0.081 0.000 2.383 144 S HA -0.147 4.323 4.470 -0.000 0.000 0.227 144 S C 1.608 176.240 174.600 0.053 0.000 1.026 144 S CA 0.848 59.039 58.200 -0.015 0.000 0.981 144 S CB -0.456 62.736 63.200 -0.013 0.000 0.818 144 S HN 0.801 nan 8.310 nan 0.000 0.472 145 W N 2.221 123.414 121.300 -0.179 0.000 2.379 145 W HA -0.072 4.588 4.660 -0.000 0.000 0.307 145 W C 1.572 177.980 176.519 -0.185 0.000 1.200 145 W CA 0.837 58.078 57.345 -0.174 0.000 1.297 145 W CB -0.311 29.029 29.460 -0.199 0.000 1.140 145 W HN 0.226 nan 8.180 nan 0.000 0.507 146 I N 1.024 121.518 120.570 -0.127 0.000 2.264 146 I HA -0.338 3.831 4.170 -0.000 0.000 0.248 146 I C 2.503 178.487 176.117 -0.220 0.000 1.111 146 I CA 2.031 63.162 61.300 -0.282 0.000 1.382 146 I CB -0.719 37.120 38.000 -0.269 0.000 1.060 146 I HN 0.095 nan 8.210 nan 0.000 0.418 147 E N 1.445 121.570 120.200 -0.126 0.000 2.106 147 E HA -0.207 4.143 4.350 -0.000 0.000 0.192 147 E C 2.220 178.753 176.600 -0.113 0.000 0.984 147 E CA 1.230 57.578 56.400 -0.087 0.000 0.806 147 E CB 0.003 29.683 29.700 -0.033 0.000 0.750 147 E HN 0.469 nan 8.360 nan 0.000 0.458 148 A N 0.944 123.683 122.820 -0.136 0.000 1.970 148 A HA -0.044 4.276 4.320 -0.000 0.000 0.216 148 A C 2.094 179.525 177.584 -0.255 0.000 1.170 148 A CA 0.665 52.614 52.037 -0.147 0.000 0.645 148 A CB -0.163 18.782 19.000 -0.090 0.000 0.816 148 A HN 0.088 nan 8.150 nan 0.000 0.447 149 R N -0.357 119.887 120.500 -0.427 0.000 2.119 149 R HA 0.172 4.512 4.340 -0.000 0.000 0.222 149 R C 1.563 177.683 176.300 -0.300 0.000 1.088 149 R CA 0.752 56.561 56.100 -0.486 0.000 0.984 149 R CB -0.687 29.127 30.300 -0.811 0.000 0.884 149 R HN 0.536 nan 8.270 nan 0.000 0.447 150 L N -0.538 120.543 121.223 -0.238 0.000 2.554 150 L HA 0.229 4.568 4.340 -0.000 0.000 0.225 150 L C 0.941 177.764 176.870 -0.079 0.000 1.104 150 L CA 0.448 55.202 54.840 -0.143 0.000 0.866 150 L CB -0.020 41.964 42.059 -0.124 0.000 1.047 150 L HN 0.330 nan 8.230 nan 0.000 0.468 151 G N 1.546 110.295 108.800 -0.085 0.000 2.179 151 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.257 151 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.257 151 G C 0.276 175.166 174.900 -0.016 0.000 1.010 151 G CA 0.521 45.595 45.100 -0.042 0.000 0.736 151 G HN 0.426 nan 8.290 nan 0.000 0.513 152 R N -0.386 120.102 120.500 -0.020 0.000 2.564 152 R HA 0.489 4.829 4.340 -0.000 0.000 0.284 152 R C -0.171 176.131 176.300 0.003 0.000 1.031 152 R CA -0.905 55.199 56.100 0.005 0.000 0.904 152 R CB 0.942 31.258 30.300 0.027 0.000 1.199 152 R HN 0.136 nan 8.270 nan 0.000 0.443 153 K N 5.618 126.030 120.400 0.021 0.000 2.412 153 K HA 0.199 4.519 4.320 -0.000 0.000 0.284 153 K C -2.008 174.625 176.600 0.055 0.000 1.046 153 K CA -1.156 55.152 56.287 0.035 0.000 0.999 153 K CB 0.715 33.243 32.500 0.047 0.000 0.941 153 K HN 0.366 nan 8.250 nan 0.000 0.474 154 P HA 0.091 nan 4.420 nan 0.000 0.281 154 P C -1.073 176.314 177.300 0.145 0.000 1.264 154 P CA -0.778 62.381 63.100 0.098 0.000 0.824 154 P CB 0.806 32.572 31.700 0.110 0.000 1.092 155 L N 2.338 123.636 121.223 0.126 0.000 2.331 155 L HA 0.487 4.827 4.340 -0.000 0.000 0.278 155 L C -0.927 176.050 176.870 0.179 0.000 1.106 155 L CA -0.117 54.813 54.840 0.150 0.000 0.824 155 L CB 0.025 42.170 42.059 0.142 0.000 1.142 155 L HN 0.430 nan 8.230 nan 0.000 0.443 156 W N 6.870 128.159 121.300 -0.018 0.000 2.656 156 W HA 0.554 5.214 4.660 -0.000 0.000 0.327 156 W C -1.609 174.865 176.519 -0.074 0.000 1.041 156 W CA -1.497 55.755 57.345 -0.155 0.000 1.229 156 W CB 1.400 30.815 29.460 -0.075 0.000 1.397 156 W HN 0.788 nan 8.180 nan 0.000 0.479 157 C N 6.188 125.264 119.300 -0.373 0.000 2.316 157 C HA 0.792 5.252 4.460 -0.000 0.000 0.324 157 C C 0.641 175.227 174.990 -0.674 0.000 1.226 157 C CA 0.127 58.857 59.018 -0.479 0.000 1.450 157 C CB -0.140 27.559 27.740 -0.068 0.000 2.123 157 C HN 1.017 nan 8.230 nan 0.000 0.454 158 G N 4.249 112.429 108.800 -1.034 0.000 4.658 158 G HA2 0.139 4.099 3.960 -0.000 0.000 0.279 158 G HA3 0.139 4.099 3.960 -0.000 0.000 0.279 158 G C 0.504 175.175 174.900 -0.382 0.000 0.997 158 G CA -0.042 44.742 45.100 -0.528 0.000 0.765 158 G HN 0.740 nan 8.290 nan 0.000 0.442 159 D N 1.022 121.206 120.400 -0.360 0.000 2.228 159 D HA -0.128 4.512 4.640 -0.000 0.000 0.203 159 D C 2.114 178.335 176.300 -0.132 0.000 0.988 159 D CA 1.932 55.805 54.000 -0.211 0.000 0.864 159 D CB 0.054 40.753 40.800 -0.168 0.000 0.928 159 D HN 0.498 nan 8.370 nan 0.000 0.469 160 T N -3.294 111.170 114.554 -0.151 0.000 3.231 160 T HA 0.404 4.754 4.350 -0.000 0.000 0.292 160 T C 0.798 175.416 174.700 -0.137 0.000 1.001 160 T CA -0.397 61.643 62.100 -0.100 0.000 0.920 160 T CB 0.567 69.395 68.868 -0.068 0.000 1.140 160 T HN 0.066 nan 8.240 nan 0.000 0.525 161 G N 3.344 111.960 108.800 -0.307 0.000 2.503 161 G HA2 0.553 4.512 3.960 -0.000 0.000 0.257 161 G HA3 0.553 4.512 3.960 -0.000 0.000 0.257 161 G C -2.168 172.690 174.900 -0.070 0.000 1.214 161 G CA -1.303 43.491 45.100 -0.509 0.000 0.839 161 G HN 0.223 nan 8.290 nan 0.000 0.559 162 P HA 0.031 nan 4.420 nan 0.000 0.270 162 P C 0.424 177.913 177.300 0.316 0.000 1.227 162 P CA 0.015 63.245 63.100 0.215 0.000 0.788 162 P CB 1.419 33.240 31.700 0.201 0.000 0.926 163 E N 0.125 120.441 120.200 0.192 0.000 2.058 163 E HA -0.097 4.253 4.350 -0.000 0.000 0.194 163 E C 0.168 176.854 176.600 0.143 0.000 0.997 163 E CA 1.326 57.825 56.400 0.165 0.000 0.801 163 E CB -0.040 29.721 29.700 0.101 0.000 0.746 163 E HN 0.225 nan 8.360 nan 0.000 0.450 164 V N 0.715 120.701 119.914 0.119 0.000 2.604 164 V HA 0.261 4.381 4.120 -0.000 0.000 0.305 164 V C -0.466 175.683 176.094 0.093 0.000 1.043 164 V CA -0.908 61.432 62.300 0.067 0.000 0.888 164 V CB 1.971 33.817 31.823 0.038 0.000 0.995 164 V HN -0.140 nan 8.190 nan 0.000 0.429 165 V N 4.315 124.254 119.914 0.042 0.000 2.465 165 V HA 0.356 4.476 4.120 -0.000 0.000 0.279 165 V C 0.463 176.595 176.094 0.063 0.000 1.045 165 V CA 0.338 62.690 62.300 0.087 0.000 0.938 165 V CB 1.213 33.059 31.823 0.039 0.000 0.986 165 V HN 1.071 nan 8.190 nan 0.000 0.467 166 Q N 3.541 123.408 119.800 0.111 0.000 2.477 166 Q HA 0.285 4.625 4.340 -0.000 0.000 0.197 166 Q C 1.018 177.118 176.000 0.166 0.000 0.706 166 Q CA -0.442 55.421 55.803 0.100 0.000 0.900 166 Q CB 0.619 29.411 28.738 0.091 0.000 1.285 166 Q HN 0.654 nan 8.270 nan 0.000 0.504 167 R N 1.288 121.916 120.500 0.214 0.000 2.347 167 R HA 0.391 4.730 4.340 -0.000 0.000 0.304 167 R C -1.357 175.148 176.300 0.342 0.000 1.072 167 R CA 0.002 56.289 56.100 0.311 0.000 0.980 167 R CB 0.900 31.365 30.300 0.275 0.000 0.986 167 R HN 0.042 nan 8.270 nan 0.000 0.448 168 V N 3.072 123.240 119.914 0.423 0.000 2.876 168 V HA 0.746 4.865 4.120 -0.000 0.000 0.312 168 V C -0.564 175.896 176.094 0.611 0.000 1.085 168 V CA -0.807 61.763 62.300 0.450 0.000 0.945 168 V CB 1.913 33.938 31.823 0.337 0.000 1.017 168 V HN 0.959 nan 8.190 nan 0.000 0.428 169 A N 3.060 126.241 122.820 0.600 0.000 2.423 169 A HA 1.071 5.391 4.320 -0.000 0.000 0.304 169 A C -1.449 176.495 177.584 0.601 0.000 1.104 169 A CA -0.594 51.774 52.037 0.552 0.000 0.757 169 A CB 1.754 21.039 19.000 0.475 0.000 1.313 169 A HN 1.511 nan 8.150 nan 0.000 0.423 170 W N -1.499 119.895 121.300 0.157 0.000 3.059 170 W HA 0.598 5.258 4.660 -0.000 0.000 0.329 170 W C -1.676 174.875 176.519 0.053 0.000 1.246 170 W CA -0.936 56.361 57.345 -0.080 0.000 1.190 170 W CB 0.839 30.224 29.460 -0.124 0.000 1.423 170 W HN 1.072 nan 8.180 nan 0.000 0.571 171 C N 3.939 123.349 119.300 0.183 0.000 2.887 171 C HA 0.528 4.988 4.460 -0.000 0.000 0.379 171 C C 0.686 175.804 174.990 0.212 0.000 1.064 171 C CA 0.377 59.505 59.018 0.184 0.000 1.282 171 C CB -0.255 27.694 27.740 0.348 0.000 1.749 171 C HN 1.032 nan 8.230 nan 0.000 0.489 172 T N 3.260 117.926 114.554 0.188 0.000 2.649 172 T HA 0.481 4.831 4.350 -0.000 0.000 0.337 172 T C 1.195 175.919 174.700 0.039 0.000 1.070 172 T CA 1.428 63.586 62.100 0.097 0.000 1.052 172 T CB 0.284 69.189 68.868 0.062 0.000 0.994 172 T HN 2.642 nan 8.240 nan 0.000 0.544 173 G N 0.658 109.384 108.800 -0.123 0.000 2.566 173 G HA2 -0.013 3.946 3.960 -0.000 0.000 0.280 173 G HA3 -0.013 3.946 3.960 -0.000 0.000 0.280 173 G C 0.438 175.130 174.900 -0.346 0.000 1.225 173 G CA 0.139 44.901 45.100 -0.563 0.000 0.966 173 G HN 1.894 nan 8.290 nan 0.000 0.560 174 G N 0.399 109.071 108.800 -0.213 0.000 3.209 174 G HA2 0.585 4.545 3.960 -0.000 0.000 0.274 174 G HA3 0.585 4.545 3.960 -0.000 0.000 0.274 174 G C 0.714 175.702 174.900 0.147 0.000 0.850 174 G CA 0.917 46.066 45.100 0.083 0.000 1.907 174 G HN 1.695 nan 8.290 nan 0.000 0.591 175 G N 0.639 109.580 108.800 0.235 0.000 3.575 175 G HA2 0.200 4.160 3.960 -0.000 0.000 0.273 175 G HA3 0.200 4.160 3.960 -0.000 0.000 0.273 175 G C 1.131 176.292 174.900 0.435 0.000 1.053 175 G CA -0.212 45.117 45.100 0.382 0.000 0.803 175 G HN 0.489 nan 8.290 nan 0.000 0.528 176 Q N 1.199 121.201 119.800 0.337 0.000 2.197 176 Q HA -0.151 4.189 4.340 -0.000 0.000 0.207 176 Q C 2.564 178.621 176.000 0.094 0.000 0.984 176 Q CA 1.692 57.704 55.803 0.348 0.000 0.869 176 Q CB -0.477 28.362 28.738 0.169 0.000 0.906 176 Q HN 0.533 nan 8.270 nan 0.000 0.426 177 S N -0.632 115.028 115.700 -0.067 0.000 2.500 177 S HA -0.074 4.396 4.470 -0.000 0.000 0.239 177 S C 1.118 175.562 174.600 -0.260 0.000 0.989 177 S CA 0.459 58.533 58.200 -0.211 0.000 0.951 177 S CB -0.338 62.675 63.200 -0.312 0.000 0.759 177 S HN 0.289 nan 8.310 nan 0.000 0.523 178 F N 1.143 121.047 119.950 -0.076 0.000 2.797 178 F HA 0.431 4.958 4.527 -0.000 0.000 0.302 178 F C 1.593 177.067 175.800 -0.543 0.000 1.130 178 F CA -1.109 56.772 58.000 -0.199 0.000 1.387 178 F CB -0.487 38.472 39.000 -0.069 0.000 1.107 178 F HN 0.258 nan 8.300 nan 0.000 0.577 179 I N -0.290 119.982 120.570 -0.496 0.000 2.493 179 I HA -0.266 3.904 4.170 -0.000 0.000 0.254 179 I C 1.690 177.618 176.117 -0.315 0.000 1.160 179 I CA 1.501 62.370 61.300 -0.718 0.000 1.445 179 I CB -0.034 37.739 38.000 -0.379 0.000 1.086 179 I HN -0.079 nan 8.210 nan 0.000 0.433 180 D N -0.038 120.259 120.400 -0.172 0.000 2.149 180 D HA -0.165 4.475 4.640 -0.000 0.000 0.201 180 D C 2.312 178.587 176.300 -0.042 0.000 0.972 180 D CA 1.296 55.247 54.000 -0.082 0.000 0.835 180 D CB -0.087 40.681 40.800 -0.054 0.000 0.966 180 D HN 0.264 nan 8.370 nan 0.000 0.476 181 S N -0.136 115.548 115.700 -0.027 0.000 2.368 181 S HA -0.154 4.316 4.470 -0.000 0.000 0.225 181 S C 2.006 176.614 174.600 0.014 0.000 1.030 181 S CA 1.482 59.692 58.200 0.016 0.000 0.999 181 S CB -0.162 63.079 63.200 0.068 0.000 0.844 181 S HN 0.243 nan 8.310 nan 0.000 0.459 182 A N 1.112 123.900 122.820 -0.053 0.000 1.930 182 A HA 0.260 4.580 4.320 -0.000 0.000 0.217 182 A C 2.434 180.080 177.584 0.103 0.000 1.175 182 A CA 1.707 53.761 52.037 0.029 0.000 0.627 182 A CB -1.254 17.753 19.000 0.012 0.000 0.815 182 A HN 0.736 nan 8.150 nan 0.000 0.443 183 A N -0.305 122.540 122.820 0.042 0.000 1.902 183 A HA -0.138 4.182 4.320 -0.000 0.000 0.217 183 A C 2.214 179.826 177.584 0.046 0.000 1.181 183 A CA 1.731 53.801 52.037 0.056 0.000 0.623 183 A CB -0.400 18.614 19.000 0.024 0.000 0.818 183 A HN 0.484 nan 8.150 nan 0.000 0.443 184 R N -1.842 118.683 120.500 0.042 0.000 2.081 184 R HA -0.070 4.269 4.340 -0.000 0.000 0.235 184 R C 1.885 178.207 176.300 0.038 0.000 1.131 184 R CA 1.602 57.719 56.100 0.028 0.000 0.960 184 R CB -0.524 29.797 30.300 0.035 0.000 0.856 184 R HN 0.581 nan 8.270 nan 0.000 0.436 185 F N 0.009 119.913 119.950 -0.078 0.000 2.102 185 F HA 0.009 4.536 4.527 -0.000 0.000 0.298 185 F C 0.782 176.491 175.800 -0.152 0.000 1.105 185 F CA 1.892 59.812 58.000 -0.133 0.000 1.239 185 F CB 0.102 38.999 39.000 -0.172 0.000 0.991 185 F HN 0.147 nan 8.300 nan 0.000 0.474 186 G N 0.826 109.644 108.800 0.030 0.000 2.992 186 G HA2 0.286 4.245 3.960 -0.000 0.000 0.677 186 G HA3 0.286 4.245 3.960 -0.000 0.000 0.677 186 G C -1.210 173.722 174.900 0.054 0.000 1.191 186 G CA -0.488 44.574 45.100 -0.064 0.000 1.178 186 G HN 1.073 nan 8.290 nan 0.000 0.506 187 V N -1.204 118.799 119.914 0.147 0.000 3.181 187 V HA 0.865 4.985 4.120 -0.000 0.000 0.308 187 V C 0.332 176.562 176.094 0.227 0.000 1.214 187 V CA -0.316 62.120 62.300 0.226 0.000 1.053 187 V CB 2.127 34.148 31.823 0.330 0.000 1.069 187 V HN 0.276 nan 8.190 nan 0.000 0.441 188 D N 0.899 121.459 120.400 0.267 0.000 2.277 188 D HA 0.484 5.124 4.640 -0.000 0.000 0.209 188 D C 0.660 177.198 176.300 0.397 0.000 0.970 188 D CA 1.684 55.860 54.000 0.292 0.000 0.874 188 D CB 1.043 42.008 40.800 0.275 0.000 0.982 188 D HN 1.025 nan 8.370 nan 0.000 0.504 189 A N -0.087 122.987 122.820 0.423 0.000 2.556 189 A HA 0.583 4.903 4.320 -0.000 0.000 0.294 189 A C -1.880 176.034 177.584 0.550 0.000 1.091 189 A CA -0.618 51.736 52.037 0.527 0.000 0.704 189 A CB 1.746 21.083 19.000 0.562 0.000 1.300 189 A HN -0.009 nan 8.150 nan 0.000 0.406 190 F N 1.189 121.416 119.950 0.462 0.000 2.529 190 F HA 0.780 5.307 4.527 -0.000 0.000 0.320 190 F C -1.193 174.888 175.800 0.468 0.000 1.118 190 F CA -1.148 57.122 58.000 0.449 0.000 0.915 190 F CB 1.314 40.576 39.000 0.437 0.000 1.161 190 F HN 0.435 nan 8.300 nan 0.000 0.445 191 I N 5.623 125.874 120.570 -0.530 0.000 2.436 191 I HA 0.489 4.659 4.170 -0.000 0.000 0.289 191 I C -0.122 175.687 176.117 -0.512 0.000 1.010 191 I CA -0.344 60.727 61.300 -0.381 0.000 1.098 191 I CB 2.072 39.982 38.000 -0.150 0.000 1.266 191 I HN 0.667 nan 8.210 nan 0.000 0.434 192 T N 2.398 116.779 114.554 -0.289 0.000 2.654 192 T HA 0.519 4.869 4.350 -0.000 0.000 0.289 192 T C 0.758 175.465 174.700 0.012 0.000 1.062 192 T CA 0.155 62.224 62.100 -0.051 0.000 1.041 192 T CB 1.519 70.518 68.868 0.218 0.000 1.417 192 T HN 0.675 nan 8.240 nan 0.000 0.510 193 G N -0.205 108.633 108.800 0.063 0.000 2.524 193 G HA2 0.264 4.224 3.960 -0.000 0.000 0.210 193 G HA3 0.264 4.224 3.960 -0.000 0.000 0.210 193 G C 0.267 175.243 174.900 0.126 0.000 1.187 193 G CA 0.238 45.367 45.100 0.048 0.000 0.825 193 G HN 0.669 nan 8.290 nan 0.000 0.558 194 E N -1.094 119.212 120.200 0.177 0.000 2.254 194 E HA 0.591 4.940 4.350 -0.000 0.000 0.258 194 E C -1.376 175.417 176.600 0.322 0.000 1.033 194 E CA -0.705 55.830 56.400 0.225 0.000 0.893 194 E CB 2.823 32.649 29.700 0.211 0.000 1.204 194 E HN 0.009 nan 8.360 nan 0.000 0.425 195 V N 0.409 120.480 119.914 0.262 0.000 2.876 195 V HA 0.483 4.603 4.120 -0.000 0.000 0.312 195 V C -1.162 174.994 176.094 0.104 0.000 1.085 195 V CA -0.240 62.212 62.300 0.254 0.000 0.945 195 V CB 2.262 34.280 31.823 0.326 0.000 1.017 195 V HN 0.691 nan 8.190 nan 0.000 0.428 196 S N 2.700 118.411 115.700 0.019 0.000 2.671 196 S HA 0.410 4.880 4.470 -0.000 0.000 0.299 196 S C 0.664 175.229 174.600 -0.058 0.000 1.116 196 S CA -0.440 57.753 58.200 -0.012 0.000 0.912 196 S CB 1.826 65.014 63.200 -0.020 0.000 1.130 196 S HN 0.900 nan 8.310 nan 0.000 0.501 197 E N 1.131 121.304 120.200 -0.044 0.000 2.070 197 E HA -0.250 4.100 4.350 -0.000 0.000 0.197 197 E C 1.700 178.233 176.600 -0.112 0.000 1.004 197 E CA 1.569 57.929 56.400 -0.066 0.000 0.805 197 E CB -0.099 29.597 29.700 -0.006 0.000 0.744 197 E HN 0.674 nan 8.360 nan 0.000 0.451 198 Q N -0.346 119.431 119.800 -0.038 0.000 2.170 198 Q HA -0.112 4.228 4.340 -0.000 0.000 0.203 198 Q C 1.929 177.870 176.000 -0.099 0.000 0.976 198 Q CA 1.854 57.663 55.803 0.011 0.000 0.858 198 Q CB 0.001 28.738 28.738 -0.000 0.000 0.907 198 Q HN 0.285 nan 8.270 nan 0.000 0.433 199 T N 1.320 115.758 114.554 -0.193 0.000 2.803 199 T HA -0.130 4.220 4.350 -0.000 0.000 0.269 199 T C 1.742 176.201 174.700 -0.402 0.000 1.052 199 T CA 0.925 62.818 62.100 -0.345 0.000 1.136 199 T CB -0.008 68.539 68.868 -0.535 0.000 0.864 199 T HN 0.262 nan 8.240 nan 0.000 0.467 200 I N 0.730 121.081 120.570 -0.366 0.000 2.333 200 I HA -0.090 4.080 4.170 -0.000 0.000 0.246 200 I C 2.452 178.409 176.117 -0.267 0.000 1.106 200 I CA 1.300 62.394 61.300 -0.344 0.000 1.411 200 I CB -0.941 36.841 38.000 -0.362 0.000 1.082 200 I HN 0.321 nan 8.210 nan 0.000 0.420 201 H N 0.468 119.473 119.070 -0.108 0.000 2.387 201 H HA -0.049 4.507 4.556 -0.000 0.000 0.299 201 H C 2.511 177.786 175.328 -0.087 0.000 1.090 201 H CA 1.320 57.318 56.048 -0.084 0.000 1.332 201 H CB -0.296 29.424 29.762 -0.070 0.000 1.386 201 H HN 0.216 nan 8.280 nan 0.000 0.516 202 S N 0.494 116.193 115.700 -0.002 0.000 2.368 202 S HA -0.116 4.353 4.470 -0.000 0.000 0.225 202 S C 2.461 177.036 174.600 -0.041 0.000 1.030 202 S CA 0.949 59.127 58.200 -0.037 0.000 0.999 202 S CB -0.211 62.937 63.200 -0.087 0.000 0.844 202 S HN 0.565 nan 8.310 nan 0.000 0.459 203 A N 1.698 124.474 122.820 -0.074 0.000 1.898 203 A HA -0.081 4.239 4.320 -0.000 0.000 0.216 203 A C 2.148 179.713 177.584 -0.032 0.000 1.181 203 A CA 1.224 53.246 52.037 -0.025 0.000 0.620 203 A CB -0.391 18.602 19.000 -0.011 0.000 0.819 203 A HN 0.427 nan 8.150 nan 0.000 0.442 204 R N -0.474 119.998 120.500 -0.046 0.000 2.073 204 R HA -0.049 4.291 4.340 -0.000 0.000 0.229 204 R C 1.919 178.205 176.300 -0.023 0.000 1.120 204 R CA 1.465 57.538 56.100 -0.044 0.000 0.967 204 R CB -0.227 30.053 30.300 -0.032 0.000 0.862 204 R HN 0.624 nan 8.270 nan 0.000 0.436 205 E N 0.287 120.484 120.200 -0.005 0.000 2.371 205 E HA -0.111 4.239 4.350 -0.000 0.000 0.194 205 E C 1.362 177.958 176.600 -0.008 0.000 1.012 205 E CA 0.583 56.979 56.400 -0.005 0.000 0.860 205 E CB 0.321 30.021 29.700 -0.001 0.000 0.811 205 E HN 0.343 nan 8.360 nan 0.000 0.502 206 Q N -0.719 119.078 119.800 -0.005 0.000 2.282 206 Q HA 0.140 4.480 4.340 -0.000 0.000 0.206 206 Q C 0.490 176.494 176.000 0.008 0.000 0.878 206 Q CA 0.283 56.087 55.803 0.002 0.000 0.944 206 Q CB 1.303 30.046 28.738 0.008 0.000 1.100 206 Q HN 0.294 nan 8.270 nan 0.000 0.509 207 G N 1.451 110.247 108.800 -0.006 0.000 2.212 207 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.255 207 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.255 207 G C -0.255 174.641 174.900 -0.008 0.000 1.062 207 G CA 0.507 45.599 45.100 -0.014 0.000 0.815 207 G HN 0.307 nan 8.290 nan 0.000 0.497 208 L N -3.880 117.342 121.223 -0.001 0.000 2.359 208 L HA 0.799 5.139 4.340 -0.000 0.000 0.256 208 L C 0.041 176.919 176.870 0.013 0.000 1.026 208 L CA -1.729 53.141 54.840 0.049 0.000 0.828 208 L CB 1.238 43.412 42.059 0.192 0.000 1.406 208 L HN 0.053 nan 8.230 nan 0.000 0.413 209 H N 1.010 120.238 119.070 0.263 0.000 2.646 209 H HA 0.377 4.933 4.556 -0.000 0.000 0.325 209 H C -1.404 174.092 175.328 0.279 0.000 1.075 209 H CA 0.162 56.373 56.048 0.273 0.000 1.421 209 H CB 1.721 31.744 29.762 0.435 0.000 1.461 209 H HN 0.546 nan 8.280 nan 0.000 0.525 210 F N 3.743 123.712 119.950 0.031 0.000 2.522 210 F HA 0.394 4.921 4.527 -0.000 0.000 0.324 210 F C -1.715 173.989 175.800 -0.160 0.000 1.077 210 F CA -1.016 57.030 58.000 0.077 0.000 0.944 210 F CB 1.053 40.109 39.000 0.094 0.000 1.175 210 F HN 0.323 nan 8.300 nan 0.000 0.468 211 Y N 3.341 123.078 120.300 -0.939 0.000 2.433 211 Y HA 0.665 5.214 4.550 -0.000 0.000 0.337 211 Y C -0.551 174.684 175.900 -1.108 0.000 1.026 211 Y CA -1.156 56.525 58.100 -0.698 0.000 1.037 211 Y CB 2.015 40.315 38.460 -0.267 0.000 1.245 211 Y HN 0.816 nan 8.280 nan 0.000 0.443 212 A N 1.604 124.087 122.820 -0.560 0.000 2.277 212 A HA 0.725 5.045 4.320 -0.000 0.000 0.318 212 A C 0.367 177.925 177.584 -0.043 0.000 1.339 212 A CA -0.121 51.781 52.037 -0.225 0.000 0.875 212 A CB 0.282 19.330 19.000 0.081 0.000 1.158 212 A HN 0.953 nan 8.150 nan 0.000 0.514 213 A N 2.096 124.896 122.820 -0.034 0.000 2.379 213 A HA 0.566 4.886 4.320 -0.000 0.000 0.236 213 A C 1.071 178.671 177.584 0.028 0.000 1.272 213 A CA 0.446 52.477 52.037 -0.010 0.000 0.886 213 A CB -0.654 18.308 19.000 -0.063 0.000 0.962 213 A HN 2.590 nan 8.150 nan 0.000 0.504 214 G N -1.402 107.440 108.800 0.070 0.000 3.355 214 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.686 214 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.686 214 G C 0.021 175.019 174.900 0.164 0.000 1.097 214 G CA 0.195 45.369 45.100 0.124 0.000 0.881 214 G HN 0.656 nan 8.290 nan 0.000 0.550 215 H N 1.354 120.504 119.070 0.133 0.000 2.256 215 H HA -0.162 4.394 4.556 -0.000 0.000 0.299 215 H C 2.280 177.723 175.328 0.191 0.000 1.071 215 H CA 2.687 58.829 56.048 0.157 0.000 1.280 215 H CB 0.063 29.904 29.762 0.131 0.000 1.370 215 H HN 0.865 nan 8.280 nan 0.000 0.490 216 H N -0.222 119.056 119.070 0.346 0.000 2.289 216 H HA -0.137 4.419 4.556 -0.000 0.000 0.296 216 H C 2.167 177.611 175.328 0.193 0.000 1.091 216 H CA 2.059 58.265 56.048 0.263 0.000 1.274 216 H CB -0.523 29.338 29.762 0.165 0.000 1.364 216 H HN 0.466 nan 8.280 nan 0.000 0.490 217 A N -0.576 122.369 122.820 0.209 0.000 2.019 217 A HA -0.158 4.162 4.320 -0.000 0.000 0.219 217 A C 2.330 179.914 177.584 -0.000 0.000 1.164 217 A CA 1.977 54.068 52.037 0.089 0.000 0.644 217 A CB -0.895 18.164 19.000 0.097 0.000 0.805 217 A HN 0.710 nan 8.150 nan 0.000 0.449 218 T N -2.744 111.823 114.554 0.021 0.000 3.129 218 T HA 0.172 4.522 4.350 -0.000 0.000 0.251 218 T C 0.758 175.442 174.700 -0.026 0.000 1.117 218 T CA 0.778 62.865 62.100 -0.022 0.000 1.034 218 T CB 0.044 68.903 68.868 -0.015 0.000 0.968 218 T HN 0.593 nan 8.240 nan 0.000 0.526 219 E N 0.634 120.833 120.200 -0.002 0.000 2.651 219 E HA 0.226 4.576 4.350 -0.000 0.000 0.208 219 E C 1.305 177.866 176.600 -0.065 0.000 0.997 219 E CA -0.289 56.108 56.400 -0.007 0.000 1.020 219 E CB 0.448 30.261 29.700 0.189 0.000 1.052 219 E HN 0.451 nan 8.360 nan 0.000 0.465 220 R N 0.209 120.636 120.500 -0.122 0.000 2.240 220 R HA 0.052 4.392 4.340 -0.000 0.000 0.203 220 R C 2.223 178.345 176.300 -0.296 0.000 1.011 220 R CA 0.749 56.763 56.100 -0.143 0.000 1.007 220 R CB -0.018 30.264 30.300 -0.031 0.000 0.911 220 R HN 0.086 nan 8.270 nan 0.000 0.468 221 G N 0.988 109.658 108.800 -0.217 0.000 2.446 221 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.217 221 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.217 221 G C 1.453 176.213 174.900 -0.233 0.000 1.168 221 G CA 0.949 45.915 45.100 -0.223 0.000 0.771 221 G HN 0.421 nan 8.290 nan 0.000 0.551 222 G N 0.855 109.528 108.800 -0.212 0.000 2.453 222 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.215 222 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.215 222 G C 1.753 176.534 174.900 -0.198 0.000 1.201 222 G CA 0.989 45.968 45.100 -0.202 0.000 0.784 222 G HN 0.352 nan 8.290 nan 0.000 0.545 223 I N 0.812 121.278 120.570 -0.173 0.000 2.264 223 I HA -0.070 4.100 4.170 -0.000 0.000 0.248 223 I C 2.625 178.600 176.117 -0.237 0.000 1.111 223 I CA 1.314 62.554 61.300 -0.099 0.000 1.382 223 I CB -0.362 37.685 38.000 0.078 0.000 1.060 223 I HN 0.189 nan 8.210 nan 0.000 0.418 224 R N 0.316 120.499 120.500 -0.528 0.000 2.075 224 R HA -0.117 4.223 4.340 -0.000 0.000 0.232 224 R C 2.282 178.427 176.300 -0.258 0.000 1.126 224 R CA 1.477 57.217 56.100 -0.601 0.000 0.963 224 R CB -0.430 29.386 30.300 -0.808 0.000 0.858 224 R HN 0.423 nan 8.270 nan 0.000 0.435 225 A N 0.982 123.673 122.820 -0.216 0.000 1.933 225 A HA -0.159 4.161 4.320 -0.000 0.000 0.218 225 A C 2.012 179.551 177.584 -0.076 0.000 1.175 225 A CA 1.297 53.259 52.037 -0.125 0.000 0.628 225 A CB -0.584 18.337 19.000 -0.131 0.000 0.814 225 A HN 0.408 nan 8.150 nan 0.000 0.444 226 L N -0.162 120.989 121.223 -0.120 0.000 2.201 226 L HA -0.038 4.301 4.340 -0.000 0.000 0.212 226 L C 2.264 179.152 176.870 0.030 0.000 1.105 226 L CA 2.320 57.101 54.840 -0.099 0.000 0.775 226 L CB -0.516 41.434 42.059 -0.182 0.000 0.913 226 L HN 0.264 nan 8.230 nan 0.000 0.440 227 S N -0.572 115.135 115.700 0.012 0.000 2.362 227 S HA -0.174 4.296 4.470 -0.000 0.000 0.221 227 S C 1.790 176.424 174.600 0.056 0.000 1.032 227 S CA 1.151 59.383 58.200 0.055 0.000 0.973 227 S CB -0.243 63.002 63.200 0.075 0.000 0.849 227 S HN 0.649 nan 8.310 nan 0.000 0.465 228 E N 0.208 120.428 120.200 0.034 0.000 2.085 228 E HA -0.239 4.111 4.350 -0.000 0.000 0.194 228 E C 1.826 178.462 176.600 0.059 0.000 0.994 228 E CA 1.306 57.722 56.400 0.027 0.000 0.801 228 E CB -0.286 29.418 29.700 0.007 0.000 0.743 228 E HN 0.663 nan 8.360 nan 0.000 0.453 229 W N 1.015 122.253 121.300 -0.103 0.000 2.374 229 W HA -0.129 4.531 4.660 -0.000 0.000 0.288 229 W C 1.668 178.125 176.519 -0.104 0.000 1.218 229 W CA 1.303 58.581 57.345 -0.111 0.000 1.245 229 W CB -0.028 29.340 29.460 -0.154 0.000 1.126 229 W HN 0.099 nan 8.180 nan 0.000 0.545 230 L N 0.372 121.654 121.223 0.098 0.000 2.131 230 L HA -0.160 4.180 4.340 -0.000 0.000 0.206 230 L C 2.254 179.038 176.870 -0.144 0.000 1.087 230 L CA 0.842 55.647 54.840 -0.059 0.000 0.767 230 L CB -0.852 41.242 42.059 0.058 0.000 0.917 230 L HN -0.031 nan 8.230 nan 0.000 0.441 231 N N 0.332 118.982 118.700 -0.083 0.000 2.188 231 N HA -0.167 4.573 4.740 -0.000 0.000 0.184 231 N C 1.629 177.055 175.510 -0.138 0.000 1.018 231 N CA 1.212 54.212 53.050 -0.083 0.000 0.858 231 N CB 0.002 38.467 38.487 -0.038 0.000 0.989 231 N HN 0.450 nan 8.380 nan 0.000 0.426 232 E N 0.119 120.206 120.200 -0.190 0.000 2.216 232 E HA 0.054 4.404 4.350 -0.000 0.000 0.192 232 E C 0.595 177.001 176.600 -0.324 0.000 0.988 232 E CA 0.475 56.742 56.400 -0.222 0.000 0.834 232 E CB 0.087 29.663 29.700 -0.206 0.000 0.772 232 E HN 0.325 nan 8.360 nan 0.000 0.479 233 N N 0.669 119.070 118.700 -0.499 0.000 2.203 233 N HA 0.024 4.764 4.740 -0.000 0.000 0.207 233 N C 0.017 175.290 175.510 -0.395 0.000 1.130 233 N CA 0.468 53.173 53.050 -0.574 0.000 0.861 233 N CB 1.260 39.061 38.487 -1.143 0.000 1.005 233 N HN 0.149 nan 8.380 nan 0.000 0.507 234 T N -3.335 111.055 114.554 -0.273 0.000 2.711 234 T HA 0.264 4.614 4.350 -0.000 0.000 0.302 234 T C -0.819 173.809 174.700 -0.120 0.000 1.373 234 T CA -0.636 61.360 62.100 -0.174 0.000 1.000 234 T CB 1.626 70.405 68.868 -0.148 0.000 1.483 234 T HN -0.287 nan 8.240 nan 0.000 0.499 235 D N 0.617 120.970 120.400 -0.079 0.000 2.342 235 D HA 0.275 4.915 4.640 -0.000 0.000 0.221 235 D C 0.545 176.823 176.300 -0.037 0.000 1.101 235 D CA -0.045 53.922 54.000 -0.054 0.000 0.837 235 D CB -0.056 40.719 40.800 -0.041 0.000 0.938 235 D HN 0.442 nan 8.370 nan 0.000 0.508 236 L N 0.758 121.958 121.223 -0.038 0.000 2.452 236 L HA 0.126 4.466 4.340 -0.000 0.000 0.267 236 L C 0.647 177.512 176.870 -0.009 0.000 1.188 236 L CA -0.196 54.635 54.840 -0.014 0.000 0.821 236 L CB 0.411 42.464 42.059 -0.010 0.000 1.102 236 L HN -0.215 nan 8.230 nan 0.000 0.470 237 D N 1.930 122.334 120.400 0.008 0.000 2.456 237 D HA 0.331 4.971 4.640 -0.000 0.000 0.219 237 D C -0.871 175.446 176.300 0.029 0.000 1.126 237 D CA -0.251 53.757 54.000 0.013 0.000 0.890 237 D CB 0.878 41.687 40.800 0.016 0.000 1.025 237 D HN 0.084 nan 8.370 nan 0.000 0.511 238 V N 3.572 123.505 119.914 0.032 0.000 2.394 238 V HA 0.515 4.635 4.120 -0.000 0.000 0.282 238 V C 0.383 176.522 176.094 0.076 0.000 1.031 238 V CA -0.544 61.791 62.300 0.057 0.000 0.881 238 V CB 1.712 33.569 31.823 0.056 0.000 0.982 238 V HN 0.541 nan 8.190 nan 0.000 0.451 239 T N 5.302 119.913 114.554 0.095 0.000 2.840 239 T HA 0.436 4.786 4.350 -0.000 0.000 0.287 239 T C -0.724 174.073 174.700 0.162 0.000 0.991 239 T CA -0.264 61.902 62.100 0.110 0.000 0.964 239 T CB 1.108 70.017 68.868 0.067 0.000 0.954 239 T HN 0.433 nan 8.240 nan 0.000 0.438 240 F N 5.268 125.241 119.950 0.039 0.000 2.438 240 F HA 0.526 5.052 4.527 -0.000 0.000 0.356 240 F C -0.649 175.181 175.800 0.050 0.000 1.099 240 F CA -1.415 56.613 58.000 0.047 0.000 1.185 240 F CB 0.278 39.300 39.000 0.036 0.000 1.115 240 F HN 0.327 nan 8.300 nan 0.000 0.526 241 I N 5.789 125.945 120.570 -0.691 0.000 2.378 241 I HA 0.152 4.322 4.170 -0.000 0.000 0.291 241 I C -0.536 174.993 176.117 -0.981 0.000 0.992 241 I CA -0.685 60.264 61.300 -0.585 0.000 1.154 241 I CB 1.253 39.096 38.000 -0.261 0.000 1.315 241 I HN 0.468 nan 8.210 nan 0.000 0.448 242 D N 7.822 127.798 120.400 -0.707 0.000 2.380 242 D HA 0.246 4.886 4.640 -0.000 0.000 0.230 242 D C -0.381 175.866 176.300 -0.089 0.000 1.154 242 D CA -0.273 53.508 54.000 -0.365 0.000 0.859 242 D CB 0.685 41.489 40.800 0.007 0.000 1.045 242 D HN 0.197 nan 8.370 nan 0.000 0.495 243 I N 5.674 126.240 120.570 -0.006 0.000 2.297 243 I HA 0.235 4.405 4.170 -0.000 0.000 0.291 243 I C -2.003 174.057 176.117 -0.095 0.000 1.033 243 I CA -2.095 59.186 61.300 -0.032 0.000 1.253 243 I CB 0.949 38.932 38.000 -0.028 0.000 1.396 243 I HN 0.144 nan 8.210 nan 0.000 0.476 244 P HA 0.063 nan 4.420 nan 0.000 0.266 244 P C -0.415 176.666 177.300 -0.365 0.000 1.195 244 P CA 0.163 63.132 63.100 -0.218 0.000 0.768 244 P CB 0.509 32.165 31.700 -0.074 0.000 0.838 245 N N 2.728 121.116 118.700 -0.521 0.000 2.503 245 N HA 0.195 4.935 4.740 -0.000 0.000 0.287 245 N C -2.272 173.147 175.510 -0.152 0.000 1.096 245 N CA -2.015 50.822 53.050 -0.355 0.000 0.936 245 N CB 1.412 39.621 38.487 -0.463 0.000 1.570 245 N HN 0.087 nan 8.380 nan 0.000 0.504 246 P HA 0.107 nan 4.420 nan 0.000 0.227 246 P C 0.381 177.711 177.300 0.049 0.000 1.161 246 P CA 0.338 63.442 63.100 0.008 0.000 0.788 246 P CB 0.402 32.102 31.700 0.001 0.000 0.822 247 A N 0.000 122.845 122.820 0.042 0.000 2.254 247 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 247 A CA 0.000 52.087 52.037 0.083 0.000 0.836 247 A CB 0.000 19.021 19.000 0.035 0.000 0.831 247 A HN 0.000 nan 8.150 nan 0.000 0.486