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 3i13_1_A DATA FIRST_RESID 7 DATA SEQUENCE TVIKNETGTI SISQLNKNVW VHTELXXXXX XXVPSNGLVL NTSKGLVLVD DATA SEQUENCE SSWDDKLTKE LIEMVEKKFQ KRVTDVIITH AHADRIGGIK TLKERGIKAH DATA SEQUENCE STALTAELAK KNGYEEPLGD LQTVTNLKFG NMKVETFYPG KGHTEDNIVV DATA SEQUENCE WLPQYNILVG GCLVKSTSAK DLGNVADAYV NEWSTSIENV LKRYRNINAV DATA SEQUENCE VPGHGEVGDK GLLLHTLDLL K 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 7 T HA 0.000 nan 4.350 nan 0.000 0.228 7 T C 0.000 174.737 174.700 0.062 0.000 1.109 7 T CA 0.000 62.093 62.100 -0.012 0.000 1.349 7 T CB 0.000 68.886 68.868 0.031 0.000 0.612 8 V N 4.243 124.228 119.914 0.118 0.000 2.577 8 V HA 0.646 4.763 4.120 -0.004 0.000 0.303 8 V C -0.637 175.546 176.094 0.148 0.000 1.042 8 V CA -0.696 61.694 62.300 0.150 0.000 0.872 8 V CB 1.726 33.600 31.823 0.084 0.000 0.998 8 V HN 0.799 nan 8.190 nan 0.000 0.423 9 I N 4.182 124.854 120.570 0.170 0.000 2.498 9 I HA 0.684 4.852 4.170 -0.004 0.000 0.290 9 I C 0.187 176.343 176.117 0.064 0.000 1.032 9 I CA -0.535 60.819 61.300 0.090 0.000 1.073 9 I CB 1.927 39.953 38.000 0.044 0.000 1.251 9 I HN 0.687 nan 8.210 nan 0.000 0.426 10 K N 4.230 124.653 120.400 0.038 0.000 2.221 10 K HA 0.539 4.856 4.320 -0.004 0.000 0.243 10 K C -0.434 176.173 176.600 0.012 0.000 0.968 10 K CA -0.763 55.544 56.287 0.034 0.000 0.846 10 K CB 1.012 33.532 32.500 0.035 0.000 1.141 10 K HN 0.865 nan 8.250 nan 0.000 0.434 11 N N -0.491 118.218 118.700 0.015 0.000 2.328 11 N HA 0.302 5.039 4.740 -0.004 0.000 0.277 11 N C 1.438 176.949 175.510 0.002 0.000 1.286 11 N CA 0.218 53.270 53.050 0.002 0.000 0.949 11 N CB 0.365 38.857 38.487 0.007 0.000 1.136 11 N HN 0.668 nan 8.380 nan 0.000 0.550 12 E N -0.971 119.228 120.200 -0.002 0.000 2.108 12 E HA -0.183 4.164 4.350 -0.004 0.000 0.203 12 E C 1.464 178.066 176.600 0.003 0.000 1.022 12 E CA 2.431 58.830 56.400 -0.002 0.000 0.823 12 E CB -1.941 nan 29.700 nan 0.000 0.744 12 E HN 0.916 nan 8.360 nan 0.000 0.456 13 T N -1.905 112.654 114.554 0.008 0.000 2.920 13 T HA 0.563 4.911 4.350 -0.004 0.000 0.292 13 T C 1.556 176.266 174.700 0.017 0.000 1.093 13 T CA 0.410 62.516 62.100 0.010 0.000 0.944 13 T CB 0.567 nan 68.868 nan 0.000 1.605 13 T HN 0.528 nan 8.240 nan 0.000 0.590 14 G N -0.685 108.127 108.800 0.021 0.000 3.141 14 G HA2 0.389 4.346 3.960 -0.004 0.000 0.218 14 G HA3 0.389 4.346 3.960 -0.004 0.000 0.218 14 G C 1.438 176.364 174.900 0.042 0.000 1.170 14 G CA 1.500 46.618 45.100 0.030 0.000 0.769 14 G HN 1.116 nan 8.290 nan 0.000 0.546 15 T N 0.813 115.390 114.554 0.039 0.000 2.680 15 T HA -0.005 4.343 4.350 -0.004 0.000 0.268 15 T C 0.951 175.700 174.700 0.081 0.000 1.033 15 T CA 1.016 63.148 62.100 0.053 0.000 1.152 15 T CB -0.353 68.541 68.868 0.042 0.000 0.859 15 T HN 0.245 nan 8.240 nan 0.000 0.452 16 I N 0.561 121.174 120.570 0.071 0.000 2.499 16 I HA 0.460 4.628 4.170 -0.004 0.000 0.288 16 I C -0.749 175.417 176.117 0.081 0.000 1.048 16 I CA -0.852 60.500 61.300 0.085 0.000 1.062 16 I CB 2.520 40.556 38.000 0.059 0.000 1.238 16 I HN 0.051 nan 8.210 nan 0.000 0.426 17 S N 7.057 122.822 115.700 0.109 0.000 2.521 17 S HA 0.758 5.226 4.470 -0.004 0.000 0.295 17 S C -0.727 173.967 174.600 0.156 0.000 1.098 17 S CA -0.625 57.643 58.200 0.113 0.000 0.999 17 S CB 1.207 64.471 63.200 0.106 0.000 1.034 17 S HN 0.533 nan 8.310 nan 0.000 0.483 18 I N 1.593 122.271 120.570 0.181 0.000 2.530 18 I HA 0.818 4.986 4.170 -0.004 0.000 0.297 18 I C -0.606 175.754 176.117 0.405 0.000 1.011 18 I CA -0.542 60.936 61.300 0.296 0.000 1.107 18 I CB 2.105 40.265 38.000 0.267 0.000 1.285 18 I HN 0.523 nan 8.210 nan 0.000 0.436 19 S N 4.470 120.414 115.700 0.406 0.000 2.647 19 S HA 0.280 4.748 4.470 -0.004 0.000 0.300 19 S C -0.749 173.836 174.600 -0.024 0.000 1.129 19 S CA -0.558 57.762 58.200 0.200 0.000 1.029 19 S CB 1.579 64.826 63.200 0.078 0.000 1.007 19 S HN 0.826 nan 8.310 nan 0.000 0.484 20 Q N 4.588 124.068 119.800 -0.534 0.000 2.286 20 Q HA 0.301 4.639 4.340 -0.004 0.000 0.267 20 Q C 0.467 176.123 176.000 -0.574 0.000 1.028 20 Q CA -0.121 54.977 55.803 -1.175 0.000 0.901 20 Q CB 0.662 28.423 28.738 -1.627 0.000 1.183 20 Q HN 0.857 nan 8.270 nan 0.000 0.392 21 L N 3.126 124.057 121.223 -0.487 0.000 2.168 21 L HA 0.071 4.409 4.340 -0.004 0.000 0.203 21 L C 0.402 177.072 176.870 -0.334 0.000 1.078 21 L CA 0.588 55.234 54.840 -0.323 0.000 0.780 21 L CB -0.052 41.853 42.059 -0.257 0.000 0.939 21 L HN 0.745 nan 8.230 nan 0.000 0.451 22 N N -3.508 114.943 118.700 -0.416 0.000 3.364 22 N HA 0.171 4.908 4.740 -0.004 0.000 0.294 22 N C 0.434 175.763 175.510 -0.301 0.000 1.562 22 N CA 0.058 52.913 53.050 -0.326 0.000 0.862 22 N CB 0.494 38.796 38.487 -0.308 0.000 1.691 22 N HN -0.274 nan 8.380 nan 0.000 0.572 23 K N -0.220 120.093 120.400 -0.145 0.000 2.127 23 K HA -0.137 4.180 4.320 -0.004 0.000 0.208 23 K C 1.042 177.662 176.600 0.034 0.000 1.047 23 K CA 2.332 58.605 56.287 -0.023 0.000 0.927 23 K CB -1.443 31.080 32.500 0.038 0.000 0.716 23 K HN 0.732 nan 8.250 nan 0.000 0.450 24 N N -1.312 117.350 118.700 -0.064 0.000 2.170 24 N HA 0.238 4.976 4.740 -0.004 0.000 0.222 24 N C -1.345 174.126 175.510 -0.065 0.000 1.218 24 N CA -0.177 52.864 53.050 -0.015 0.000 0.889 24 N CB 1.679 40.180 38.487 0.023 0.000 1.083 24 N HN 0.130 nan 8.380 nan 0.000 0.520 25 V N 1.221 121.037 119.914 -0.163 0.000 2.482 25 V HA 0.428 4.545 4.120 -0.004 0.000 0.295 25 V C -1.339 174.684 176.094 -0.119 0.000 1.026 25 V CA -0.700 61.507 62.300 -0.155 0.000 0.856 25 V CB 0.946 32.525 31.823 -0.406 0.000 1.001 25 V HN 0.150 nan 8.190 nan 0.000 0.424 26 W N 2.858 124.080 121.300 -0.131 0.000 2.761 26 W HA 0.744 5.409 4.660 0.008 0.000 0.340 26 W C -0.456 176.040 176.519 -0.040 0.000 1.072 26 W CA -0.988 56.330 57.345 -0.044 0.000 1.215 26 W CB 1.646 31.137 29.460 0.052 0.000 1.420 26 W HN 0.287 nan 8.180 nan 0.000 0.519 27 V N 2.694 122.717 119.914 0.181 0.000 2.432 27 V HA 0.190 4.308 4.120 -0.004 0.000 0.275 27 V C -0.017 176.185 176.094 0.179 0.000 1.043 27 V CA -0.771 61.581 62.300 0.087 0.000 0.925 27 V CB -0.008 31.823 31.823 0.014 0.000 0.985 27 V HN 0.585 nan 8.190 nan 0.000 0.466 28 H N 1.440 120.566 119.070 0.093 0.000 2.473 28 H HA 0.758 5.315 4.556 0.001 0.000 0.327 28 H C -0.501 174.860 175.328 0.055 0.000 1.105 28 H CA -0.569 55.526 56.048 0.078 0.000 1.280 28 H CB 1.231 31.022 29.762 0.048 0.000 1.450 28 H HN 0.514 nan 8.280 nan 0.000 0.492 29 T N 3.831 118.503 114.554 0.195 0.000 2.879 29 T HA 0.372 4.719 4.350 -0.004 0.000 0.290 29 T C -0.839 173.984 174.700 0.204 0.000 0.993 29 T CA -0.916 61.274 62.100 0.150 0.000 0.975 29 T CB 1.290 70.222 68.868 0.108 0.000 0.981 29 T HN 0.712 nan 8.240 nan 0.000 0.439 30 E N 1.270 121.621 120.200 0.252 0.000 2.266 30 E HA 0.778 5.125 4.350 -0.004 0.000 0.268 30 E C -0.009 176.823 176.600 0.386 0.000 0.879 30 E CA -0.729 55.848 56.400 0.294 0.000 0.762 30 E CB 1.213 31.110 29.700 0.329 0.000 1.199 30 E HN 0.593 nan 8.360 nan 0.000 0.422 40 P HA 0.673 nan 4.420 nan 0.000 0.276 40 P C -0.414 177.242 177.300 0.593 0.000 1.244 40 P CA -0.291 63.040 63.100 0.385 0.000 0.801 40 P CB 1.901 33.744 31.700 0.238 0.000 1.006 41 S N 1.198 117.142 115.700 0.408 0.000 2.546 41 S HA 0.470 4.937 4.470 -0.004 0.000 0.272 41 S C -1.091 173.468 174.600 -0.069 0.000 1.140 41 S CA -0.737 57.501 58.200 0.062 0.000 0.920 41 S CB 0.443 63.563 63.200 -0.132 0.000 1.083 41 S HN 0.328 nan 8.310 nan 0.000 0.476 42 N N 1.559 120.121 118.700 -0.230 0.000 2.384 42 N HA 0.771 5.508 4.740 -0.004 0.000 0.301 42 N C -0.014 175.235 175.510 -0.436 0.000 1.133 42 N CA -0.430 52.462 53.050 -0.264 0.000 0.853 42 N CB 1.819 40.196 38.487 -0.184 0.000 1.241 42 N HN 0.799 nan 8.380 nan 0.000 0.502 43 G N -0.365 107.969 108.800 -0.778 0.000 2.788 43 G HA2 0.647 4.605 3.960 -0.004 0.000 0.293 43 G HA3 0.647 4.605 3.960 -0.004 0.000 0.293 43 G C -1.390 173.177 174.900 -0.555 0.000 1.392 43 G CA -0.533 44.091 45.100 -0.794 0.000 0.810 43 G HN 0.318 nan 8.290 nan 0.000 0.508 44 L N -0.272 120.837 121.223 -0.190 0.000 2.322 44 L HA 0.689 5.027 4.340 -0.004 0.000 0.269 44 L C -0.545 176.420 176.870 0.160 0.000 1.012 44 L CA -1.181 53.658 54.840 -0.001 0.000 0.815 44 L CB 2.177 44.223 42.059 -0.023 0.000 1.295 44 L HN 0.197 nan 8.230 nan 0.000 0.438 45 V N 3.307 123.304 119.914 0.139 0.000 2.409 45 V HA 0.412 4.530 4.120 -0.004 0.000 0.291 45 V C -0.185 175.876 176.094 -0.055 0.000 1.020 45 V CA -0.446 61.871 62.300 0.028 0.000 0.848 45 V CB 1.718 33.536 31.823 -0.008 0.000 0.990 45 V HN 0.461 nan 8.190 nan 0.000 0.430 46 L N 4.176 125.321 121.223 -0.130 0.000 2.280 46 L HA 0.532 4.870 4.340 -0.004 0.000 0.287 46 L C -0.011 176.729 176.870 -0.216 0.000 1.023 46 L CA -0.458 54.300 54.840 -0.136 0.000 0.819 46 L CB 1.424 43.420 42.059 -0.105 0.000 1.212 46 L HN 0.532 nan 8.230 nan 0.000 0.420 47 N N 2.605 121.162 118.700 -0.238 0.000 2.469 47 N HA 0.188 4.925 4.740 -0.004 0.000 0.239 47 N C -0.329 175.115 175.510 -0.110 0.000 1.053 47 N CA -0.121 52.749 53.050 -0.299 0.000 0.937 47 N CB 0.850 39.084 38.487 -0.421 0.000 1.163 47 N HN 0.721 nan 8.380 nan 0.000 0.509 48 T N -0.468 114.040 114.554 -0.077 0.000 2.938 48 T HA 0.338 4.686 4.350 -0.004 0.000 0.285 48 T C 1.303 176.013 174.700 0.016 0.000 1.028 48 T CA -0.289 61.813 62.100 0.004 0.000 1.005 48 T CB 0.772 69.671 68.868 0.051 0.000 1.157 48 T HN 0.286 nan 8.240 nan 0.000 0.550 49 S N -0.529 115.196 115.700 0.041 0.000 2.489 49 S HA 0.097 4.565 4.470 -0.004 0.000 0.228 49 S C 1.867 176.492 174.600 0.041 0.000 0.995 49 S CA 0.641 58.865 58.200 0.039 0.000 0.934 49 S CB -0.809 62.415 63.200 0.040 0.000 0.771 49 S HN 1.077 nan 8.310 nan 0.000 0.522 50 K N 0.859 121.292 120.400 0.055 0.000 2.374 50 K HA 0.604 4.921 4.320 -0.004 0.000 0.196 50 K C 0.868 177.496 176.600 0.046 0.000 1.023 50 K CA 0.277 56.601 56.287 0.062 0.000 1.103 50 K CB -0.524 32.036 32.500 0.100 0.000 0.848 50 K HN 1.072 nan 8.250 nan 0.000 0.528 51 G N -0.891 107.918 108.800 0.016 0.000 2.359 51 G HA2 0.231 4.188 3.960 -0.004 0.000 0.303 51 G HA3 0.231 4.188 3.960 -0.004 0.000 0.303 51 G C -1.562 173.297 174.900 -0.070 0.000 1.293 51 G CA -0.739 44.352 45.100 -0.015 0.000 0.964 51 G HN 0.324 nan 8.290 nan 0.000 0.531 52 L N -0.090 121.074 121.223 -0.098 0.000 2.334 52 L HA 0.692 5.029 4.340 -0.004 0.000 0.277 52 L C 0.152 176.905 176.870 -0.196 0.000 1.075 52 L CA -1.059 53.684 54.840 -0.162 0.000 0.804 52 L CB 1.601 43.571 42.059 -0.150 0.000 1.174 52 L HN 0.390 nan 8.230 nan 0.000 0.438 53 V N 4.342 124.104 119.914 -0.253 0.000 2.540 53 V HA 0.452 4.570 4.120 -0.004 0.000 0.302 53 V C -0.045 175.927 176.094 -0.202 0.000 1.035 53 V CA -0.526 61.572 62.300 -0.337 0.000 0.873 53 V CB 2.052 33.481 31.823 -0.657 0.000 0.992 53 V HN 0.500 nan 8.190 nan 0.000 0.428 54 L N 4.484 125.625 121.223 -0.137 0.000 2.325 54 L HA 0.614 4.951 4.340 -0.004 0.000 0.278 54 L C -0.502 176.361 176.870 -0.011 0.000 1.023 54 L CA -0.938 53.879 54.840 -0.039 0.000 0.811 54 L CB 1.960 44.003 42.059 -0.027 0.000 1.249 54 L HN 0.327 nan 8.230 nan 0.000 0.431 55 V N 2.430 122.362 119.914 0.030 0.000 2.348 55 V HA 0.278 4.395 4.120 -0.004 0.000 0.270 55 V C -0.522 175.605 176.094 0.055 0.000 1.037 55 V CA -0.324 61.991 62.300 0.025 0.000 0.872 55 V CB 0.464 32.288 31.823 0.002 0.000 1.002 55 V HN 0.813 nan 8.190 nan 0.000 0.464 56 D N 2.324 122.745 120.400 0.036 0.000 10.770 56 D HA -0.142 4.495 4.640 -0.004 0.000 0.340 56 D C 0.394 176.744 176.300 0.083 0.000 3.132 56 D CA 1.003 55.012 54.000 0.015 0.000 2.696 56 D CB 0.065 40.826 40.800 -0.065 0.000 1.209 56 D HN 0.787 nan 8.370 nan 0.000 0.941 57 S N 0.373 116.064 115.700 -0.014 0.000 2.232 57 S HA 0.703 5.170 4.470 -0.004 0.000 0.240 57 S C 0.519 175.103 174.600 -0.026 0.000 1.224 57 S CA 0.672 58.846 58.200 -0.043 0.000 1.019 57 S CB 1.775 64.935 63.200 -0.066 0.000 1.039 57 S HN 0.646 nan 8.310 nan 0.000 0.439 58 S N -2.180 113.488 115.700 -0.054 0.000 2.806 58 S HA 0.441 4.908 4.470 -0.004 0.000 0.306 58 S C 0.152 174.720 174.600 -0.054 0.000 1.167 58 S CA -0.643 57.524 58.200 -0.055 0.000 0.847 58 S CB -0.136 63.101 63.200 0.060 0.000 1.216 58 S HN 0.708 nan 8.310 nan 0.000 0.532 59 W N 1.953 123.279 121.300 0.044 0.000 2.305 59 W HA -0.089 4.568 4.660 -0.004 0.000 0.308 59 W C 0.858 177.406 176.519 0.048 0.000 1.226 59 W CA 1.756 59.129 57.345 0.048 0.000 1.253 59 W CB -0.202 29.294 29.460 0.059 0.000 1.146 59 W HN 0.781 nan 8.180 nan 0.000 0.507 60 D N -3.914 116.647 120.400 0.268 0.000 2.664 60 D HA 0.055 4.693 4.640 -0.004 0.000 0.292 60 D C 0.346 176.718 176.300 0.119 0.000 1.214 60 D CA -0.556 53.554 54.000 0.184 0.000 0.932 60 D CB 0.161 41.066 40.800 0.174 0.000 1.420 60 D HN -0.290 nan 8.370 nan 0.000 0.471 61 D N -0.698 119.760 120.400 0.096 0.000 2.144 61 D HA -0.102 4.535 4.640 -0.004 0.000 0.200 61 D C 2.013 178.342 176.300 0.050 0.000 0.978 61 D CA 2.272 56.310 54.000 0.063 0.000 0.833 61 D CB -0.095 40.739 40.800 0.056 0.000 0.961 61 D HN 0.584 nan 8.370 nan 0.000 0.470 62 K N 1.309 121.743 120.400 0.056 0.000 2.009 62 K HA -0.134 4.184 4.320 -0.004 0.000 0.210 62 K C 2.346 178.973 176.600 0.044 0.000 1.049 62 K CA 1.100 57.413 56.287 0.043 0.000 0.929 62 K CB -1.276 31.250 32.500 0.042 0.000 0.714 62 K HN 0.152 nan 8.250 nan 0.000 0.440 63 L N 0.690 121.956 121.223 0.072 0.000 2.056 63 L HA -0.134 4.204 4.340 -0.004 0.000 0.207 63 L C 2.965 179.859 176.870 0.039 0.000 1.078 63 L CA 1.727 56.614 54.840 0.078 0.000 0.749 63 L CB -0.519 41.634 42.059 0.157 0.000 0.901 63 L HN 0.431 nan 8.230 nan 0.000 0.433 64 T N -0.314 114.259 114.554 0.033 0.000 2.684 64 T HA -0.216 4.131 4.350 -0.004 0.000 0.267 64 T C 1.903 176.586 174.700 -0.028 0.000 1.036 64 T CA 1.367 63.459 62.100 -0.014 0.000 1.148 64 T CB -0.111 68.751 68.868 -0.009 0.000 0.863 64 T HN 0.264 nan 8.240 nan 0.000 0.436 65 K N 0.738 121.132 120.400 -0.009 0.000 2.032 65 K HA -0.156 4.161 4.320 -0.004 0.000 0.209 65 K C 2.444 179.031 176.600 -0.022 0.000 1.048 65 K CA 1.495 57.773 56.287 -0.014 0.000 0.927 65 K CB -0.163 32.336 32.500 -0.003 0.000 0.712 65 K HN 0.427 nan 8.250 nan 0.000 0.441 66 E N 0.707 120.899 120.200 -0.013 0.000 2.106 66 E HA -0.183 4.164 4.350 -0.004 0.000 0.192 66 E C 2.000 178.580 176.600 -0.034 0.000 0.984 66 E CA 0.562 56.953 56.400 -0.016 0.000 0.806 66 E CB 0.065 29.765 29.700 0.000 0.000 0.750 66 E HN 0.094 nan 8.360 nan 0.000 0.458 67 L N 0.971 122.165 121.223 -0.049 0.000 2.017 67 L HA -0.154 4.184 4.340 -0.004 0.000 0.208 67 L C 1.986 178.796 176.870 -0.099 0.000 1.073 67 L CA 1.596 56.379 54.840 -0.095 0.000 0.745 67 L CB -0.391 41.565 42.059 -0.173 0.000 0.894 67 L HN 0.189 nan 8.230 nan 0.000 0.432 68 I N -0.429 120.088 120.570 -0.087 0.000 2.179 68 I HA -0.297 3.870 4.170 -0.004 0.000 0.242 68 I C 2.411 178.496 176.117 -0.053 0.000 1.088 68 I CA 1.589 62.846 61.300 -0.073 0.000 1.357 68 I CB -0.345 37.619 38.000 -0.060 0.000 1.051 68 I HN 0.331 nan 8.210 nan 0.000 0.409 69 E N 0.326 120.498 120.200 -0.047 0.000 2.077 69 E HA -0.276 4.071 4.350 -0.004 0.000 0.193 69 E C 2.192 178.759 176.600 -0.056 0.000 0.989 69 E CA 1.420 57.794 56.400 -0.043 0.000 0.800 69 E CB -0.167 29.512 29.700 -0.035 0.000 0.746 69 E HN 0.454 nan 8.360 nan 0.000 0.452 70 M N 1.000 120.562 119.600 -0.063 0.000 2.086 70 M HA -0.168 4.309 4.480 -0.004 0.000 0.261 70 M C 2.363 178.593 176.300 -0.116 0.000 1.067 70 M CA 1.718 56.966 55.300 -0.086 0.000 1.116 70 M CB -0.021 32.534 32.600 -0.075 0.000 1.348 70 M HN 0.173 nan 8.290 nan 0.000 0.407 71 V N -2.130 117.743 119.914 -0.069 0.000 2.548 71 V HA -0.128 3.989 4.120 -0.004 0.000 0.249 71 V C 1.713 177.838 176.094 0.052 0.000 1.055 71 V CA 1.780 64.090 62.300 0.017 0.000 1.065 71 V CB -1.207 30.675 31.823 0.099 0.000 0.681 71 V HN 0.521 nan 8.190 nan 0.000 0.462 72 E N 0.846 121.046 120.200 -0.001 0.000 2.077 72 E HA -0.234 4.114 4.350 -0.004 0.000 0.193 72 E C 2.219 178.801 176.600 -0.030 0.000 0.989 72 E CA 1.643 58.044 56.400 0.002 0.000 0.800 72 E CB -0.170 29.521 29.700 -0.015 0.000 0.746 72 E HN 0.702 nan 8.360 nan 0.000 0.452 73 K N 1.491 121.848 120.400 -0.071 0.000 2.026 73 K HA -0.194 4.123 4.320 -0.004 0.000 0.208 73 K C 2.219 178.726 176.600 -0.155 0.000 1.048 73 K CA 1.385 57.615 56.287 -0.094 0.000 0.929 73 K CB 0.037 32.479 32.500 -0.095 0.000 0.713 73 K HN -0.125 nan 8.250 nan 0.000 0.439 74 K N -0.405 119.829 120.400 -0.276 0.000 2.026 74 K HA -0.132 4.186 4.320 -0.004 0.000 0.208 74 K C 1.691 177.974 176.600 -0.528 0.000 1.048 74 K CA 1.605 57.593 56.287 -0.498 0.000 0.929 74 K CB -0.077 31.908 32.500 -0.858 0.000 0.713 74 K HN 0.108 nan 8.250 nan 0.000 0.439 75 F N 1.099 120.957 119.950 -0.153 0.000 2.743 75 F HA 0.139 4.656 4.527 -0.017 0.000 0.297 75 F C 0.382 176.138 175.800 -0.074 0.000 1.131 75 F CA 0.162 58.088 58.000 -0.124 0.000 1.426 75 F CB 0.200 39.105 39.000 -0.158 0.000 1.116 75 F HN 0.065 nan 8.300 nan 0.000 0.583 76 Q N 1.281 121.111 119.800 0.050 0.000 2.463 76 Q HA -0.226 4.111 4.340 -0.004 0.000 0.299 76 Q C -0.345 175.681 176.000 0.044 0.000 1.353 76 Q CA 0.951 56.770 55.803 0.026 0.000 0.828 76 Q CB -1.641 27.105 28.738 0.013 0.000 1.157 76 Q HN 0.705 nan 8.270 nan 0.000 0.436 77 K N -1.805 118.626 120.400 0.051 0.000 2.578 77 K HA 0.706 5.023 4.320 -0.004 0.000 0.287 77 K C -0.599 176.012 176.600 0.017 0.000 1.010 77 K CA -1.242 55.063 56.287 0.031 0.000 0.889 77 K CB 1.252 33.771 32.500 0.032 0.000 1.514 77 K HN -0.147 nan 8.250 nan 0.000 0.424 78 R N 0.580 121.082 120.500 0.003 0.000 2.500 78 R HA 0.359 4.697 4.340 -0.004 0.000 0.277 78 R C -0.294 175.991 176.300 -0.025 0.000 1.026 78 R CA -1.015 55.080 56.100 -0.008 0.000 1.058 78 R CB 0.705 31.002 30.300 -0.006 0.000 1.078 78 R HN 0.445 nan 8.270 nan 0.000 0.509 79 V N 2.324 122.217 119.914 -0.035 0.000 2.470 79 V HA 0.047 4.165 4.120 -0.004 0.000 0.276 79 V C 1.523 177.589 176.094 -0.046 0.000 1.040 79 V CA 0.438 62.704 62.300 -0.057 0.000 1.008 79 V CB 0.813 32.598 31.823 -0.064 0.000 0.990 79 V HN 1.000 nan 8.190 nan 0.000 0.477 80 T N 0.296 114.818 114.554 -0.054 0.000 3.018 80 T HA 0.246 4.594 4.350 -0.004 0.000 0.246 80 T C 0.151 174.845 174.700 -0.011 0.000 1.026 80 T CA 0.030 62.119 62.100 -0.018 0.000 1.081 80 T CB 0.307 69.184 68.868 0.014 0.000 0.970 80 T HN 0.607 nan 8.240 nan 0.000 0.475 81 D N -0.373 119.992 120.400 -0.058 0.000 2.661 81 D HA 0.669 5.306 4.640 -0.004 0.000 0.228 81 D C -1.705 174.564 176.300 -0.052 0.000 1.210 81 D CA -0.524 53.470 54.000 -0.009 0.000 0.826 81 D CB 2.829 43.651 40.800 0.036 0.000 1.542 81 D HN 0.084 nan 8.370 nan 0.000 0.447 82 V N 1.524 121.456 119.914 0.030 0.000 2.760 82 V HA 0.473 4.590 4.120 -0.004 0.000 0.309 82 V C -0.632 175.531 176.094 0.115 0.000 1.077 82 V CA -0.713 61.598 62.300 0.018 0.000 0.910 82 V CB 1.921 33.733 31.823 -0.019 0.000 1.008 82 V HN 0.484 nan 8.190 nan 0.000 0.424 83 I N 5.129 125.752 120.570 0.087 0.000 2.321 83 I HA 0.406 4.573 4.170 -0.004 0.000 0.291 83 I C -0.683 175.464 176.117 0.050 0.000 0.998 83 I CA -0.492 60.876 61.300 0.113 0.000 1.227 83 I CB 1.369 39.428 38.000 0.100 0.000 1.368 83 I HN 0.321 nan 8.210 nan 0.000 0.466 84 I N 5.939 126.532 120.570 0.038 0.000 2.315 84 I HA 0.112 4.279 4.170 -0.004 0.000 0.291 84 I C 1.455 177.565 176.117 -0.013 0.000 1.006 84 I CA -0.101 61.185 61.300 -0.022 0.000 1.265 84 I CB 1.221 39.191 38.000 -0.050 0.000 1.387 84 I HN 0.648 nan 8.210 nan 0.000 0.475 85 T N 2.494 117.030 114.554 -0.030 0.000 3.057 85 T HA 0.098 4.446 4.350 -0.004 0.000 0.254 85 T C 0.523 175.297 174.700 0.123 0.000 1.094 85 T CA 0.578 62.706 62.100 0.046 0.000 1.088 85 T CB -0.026 68.882 68.868 0.067 0.000 0.934 85 T HN 0.747 nan 8.240 nan 0.000 0.497 86 H N -2.200 116.835 119.070 -0.058 0.000 2.917 86 H HA 0.572 5.127 4.556 -0.002 0.000 0.299 86 H C -0.342 174.919 175.328 -0.111 0.000 1.418 86 H CA -0.423 55.571 56.048 -0.090 0.000 1.138 86 H CB 1.104 30.804 29.762 -0.103 0.000 1.830 86 H HN 0.001 nan 8.280 nan 0.000 0.514 87 A N 0.565 123.334 122.820 -0.084 0.000 2.337 87 A HA 0.126 4.444 4.320 -0.004 0.000 0.227 87 A C 0.242 177.771 177.584 -0.093 0.000 1.259 87 A CA -0.198 51.764 52.037 -0.125 0.000 0.870 87 A CB -1.116 17.855 19.000 -0.048 0.000 0.927 87 A HN 0.626 nan 8.150 nan 0.000 0.497 88 H N -2.166 116.829 119.070 -0.126 0.000 2.603 88 H HA 0.364 4.917 4.556 -0.005 0.000 0.370 88 H C 1.691 176.883 175.328 -0.226 0.000 1.225 88 H CA -0.305 55.703 56.048 -0.066 0.000 1.410 88 H CB 1.198 31.057 29.762 0.161 0.000 1.495 88 H HN 0.269 nan 8.280 nan 0.000 0.602 89 A N 1.537 124.371 122.820 0.023 0.000 1.908 89 A HA -0.248 4.069 4.320 -0.004 0.000 0.218 89 A C 1.891 179.415 177.584 -0.100 0.000 1.181 89 A CA 1.933 53.960 52.037 -0.016 0.000 0.627 89 A CB -0.520 18.609 19.000 0.215 0.000 0.818 89 A HN 0.935 nan 8.150 nan 0.000 0.445 90 D N -0.938 119.317 120.400 -0.243 0.000 2.265 90 D HA -0.186 4.452 4.640 -0.004 0.000 0.208 90 D C 1.637 177.611 176.300 -0.545 0.000 0.977 90 D CA 1.037 54.575 54.000 -0.771 0.000 0.871 90 D CB -0.299 39.762 40.800 -1.232 0.000 0.925 90 D HN 0.380 nan 8.370 nan 0.000 0.485 91 R N -0.098 120.159 120.500 -0.404 0.000 2.164 91 R HA 0.328 4.665 4.340 -0.004 0.000 0.198 91 R C 2.192 178.324 176.300 -0.280 0.000 1.028 91 R CA -0.064 55.815 56.100 -0.369 0.000 1.083 91 R CB -0.333 29.661 30.300 -0.510 0.000 1.026 91 R HN 0.247 nan 8.270 nan 0.000 0.514 92 I N 0.869 121.248 120.570 -0.318 0.000 3.956 92 I HA 0.125 4.293 4.170 -0.004 0.000 0.333 92 I C 1.401 177.347 176.117 -0.285 0.000 1.302 92 I CA 0.080 61.192 61.300 -0.313 0.000 1.122 92 I CB 0.271 38.025 38.000 -0.410 0.000 1.013 92 I HN 0.156 nan 8.210 nan 0.000 0.405 93 G N 0.356 109.036 108.800 -0.199 0.000 2.470 93 G HA2 -0.206 3.751 3.960 -0.004 0.000 0.220 93 G HA3 -0.206 3.751 3.960 -0.004 0.000 0.220 93 G C 1.406 176.348 174.900 0.070 0.000 1.121 93 G CA 0.683 45.782 45.100 -0.003 0.000 0.766 93 G HN 0.509 nan 8.290 nan 0.000 0.553 94 G N 0.144 108.950 108.800 0.010 0.000 3.314 94 G HA2 0.211 4.169 3.960 -0.004 0.000 0.238 94 G HA3 0.211 4.169 3.960 -0.004 0.000 0.238 94 G C 1.274 176.183 174.900 0.016 0.000 1.184 94 G CA 0.012 45.126 45.100 0.024 0.000 0.806 94 G HN 0.306 nan 8.290 nan 0.000 0.536 95 I N 0.692 121.275 120.570 0.021 0.000 2.264 95 I HA -0.099 4.069 4.170 -0.004 0.000 0.248 95 I C 2.508 178.645 176.117 0.034 0.000 1.111 95 I CA 1.524 62.835 61.300 0.019 0.000 1.382 95 I CB 0.014 38.029 38.000 0.026 0.000 1.060 95 I HN 0.194 nan 8.210 nan 0.000 0.418 96 K N -0.470 119.966 120.400 0.060 0.000 2.032 96 K HA -0.198 4.120 4.320 -0.004 0.000 0.209 96 K C 1.973 178.586 176.600 0.023 0.000 1.048 96 K CA 2.164 58.478 56.287 0.045 0.000 0.927 96 K CB -0.327 32.205 32.500 0.053 0.000 0.712 96 K HN 0.366 nan 8.250 nan 0.000 0.441 97 T N 2.208 116.775 114.554 0.021 0.000 2.684 97 T HA -0.141 4.206 4.350 -0.004 0.000 0.267 97 T C 1.822 176.519 174.700 -0.005 0.000 1.036 97 T CA 1.584 63.688 62.100 0.007 0.000 1.148 97 T CB -0.215 68.656 68.868 0.005 0.000 0.863 97 T HN 0.168 nan 8.240 nan 0.000 0.436 98 L N 0.580 121.797 121.223 -0.011 0.000 1.989 98 L HA -0.143 4.194 4.340 -0.004 0.000 0.211 98 L C 2.811 179.669 176.870 -0.021 0.000 1.071 98 L CA 1.423 56.249 54.840 -0.023 0.000 0.749 98 L CB -0.651 41.388 42.059 -0.033 0.000 0.890 98 L HN 0.166 nan 8.230 nan 0.000 0.431 99 K N 0.561 120.953 120.400 -0.013 0.000 2.057 99 K HA -0.203 4.115 4.320 -0.004 0.000 0.207 99 K C 1.914 178.509 176.600 -0.009 0.000 1.049 99 K CA 1.815 58.095 56.287 -0.012 0.000 0.931 99 K CB -0.249 32.249 32.500 -0.004 0.000 0.714 99 K HN 0.592 nan 8.250 nan 0.000 0.440 100 E N 0.697 120.895 120.200 -0.004 0.000 2.285 100 E HA -0.117 4.231 4.350 -0.004 0.000 0.194 100 E C 1.534 178.130 176.600 -0.006 0.000 0.997 100 E CA 0.560 56.959 56.400 -0.003 0.000 0.845 100 E CB -0.030 29.670 29.700 0.001 0.000 0.782 100 E HN 0.188 nan 8.360 nan 0.000 0.491 101 R N 0.095 120.589 120.500 -0.009 0.000 2.317 101 R HA 0.125 4.462 4.340 -0.004 0.000 0.208 101 R C 0.885 177.177 176.300 -0.013 0.000 0.914 101 R CA 0.466 56.559 56.100 -0.011 0.000 1.060 101 R CB 0.505 30.796 30.300 -0.015 0.000 1.015 101 R HN 0.365 nan 8.270 nan 0.000 0.498 102 G N 1.813 110.604 108.800 -0.014 0.000 2.147 102 G HA2 -0.266 3.691 3.960 -0.004 0.000 0.244 102 G HA3 -0.266 3.691 3.960 -0.004 0.000 0.244 102 G C 0.110 174.999 174.900 -0.019 0.000 1.005 102 G CA -0.185 44.906 45.100 -0.015 0.000 0.713 102 G HN 0.247 nan 8.290 nan 0.000 0.515 103 I N 0.832 121.385 120.570 -0.028 0.000 2.352 103 I HA 0.210 4.377 4.170 -0.004 0.000 0.290 103 I C 0.908 176.987 176.117 -0.063 0.000 1.036 103 I CA -0.331 60.947 61.300 -0.037 0.000 1.336 103 I CB 0.849 38.825 38.000 -0.040 0.000 1.407 103 I HN -0.017 nan 8.210 nan 0.000 0.497 104 K N 5.403 125.755 120.400 -0.081 0.000 2.368 104 K HA 0.467 4.784 4.320 -0.004 0.000 0.282 104 K C -0.133 176.309 176.600 -0.263 0.000 1.035 104 K CA -0.312 55.862 56.287 -0.188 0.000 0.973 104 K CB 0.989 33.358 32.500 -0.218 0.000 0.957 104 K HN 0.710 nan 8.250 nan 0.000 0.474 105 A N 4.819 127.476 122.820 -0.272 0.000 2.399 105 A HA 0.225 4.543 4.320 -0.004 0.000 0.327 105 A C -0.778 176.692 177.584 -0.190 0.000 1.367 105 A CA -0.817 51.117 52.037 -0.171 0.000 0.842 105 A CB 0.144 19.093 19.000 -0.085 0.000 1.142 105 A HN 0.679 nan 8.150 nan 0.000 0.495 106 H N 1.580 120.667 119.070 0.028 0.000 2.582 106 H HA 0.554 5.105 4.556 -0.008 0.000 0.345 106 H C 0.450 175.791 175.328 0.021 0.000 1.104 106 H CA 0.900 56.972 56.048 0.040 0.000 1.390 106 H CB 1.424 31.236 29.762 0.083 0.000 1.461 106 H HN 0.803 nan 8.280 nan 0.000 0.551 107 S N 0.737 116.515 115.700 0.129 0.000 2.611 107 S HA 0.255 4.722 4.470 -0.004 0.000 0.268 107 S C -0.154 174.469 174.600 0.037 0.000 1.156 107 S CA -0.885 57.351 58.200 0.061 0.000 0.817 107 S CB 1.196 64.403 63.200 0.012 0.000 1.122 107 S HN 0.688 nan 8.310 nan 0.000 0.466 108 T N -0.973 113.578 114.554 -0.005 0.000 2.813 108 T HA 0.612 4.960 4.350 -0.004 0.000 0.297 108 T C 1.699 176.367 174.700 -0.054 0.000 1.036 108 T CA -0.173 61.898 62.100 -0.048 0.000 1.044 108 T CB 0.356 69.144 68.868 -0.132 0.000 0.993 108 T HN 1.471 nan 8.240 nan 0.000 0.535 109 A N 0.807 123.589 122.820 -0.063 0.000 1.940 109 A HA -0.011 4.307 4.320 -0.004 0.000 0.219 109 A C 2.145 179.686 177.584 -0.072 0.000 1.176 109 A CA 1.626 53.630 52.037 -0.055 0.000 0.631 109 A CB -0.978 17.990 19.000 -0.053 0.000 0.814 109 A HN 0.832 nan 8.150 nan 0.000 0.446 110 L N -0.509 120.642 121.223 -0.119 0.000 2.056 110 L HA -0.061 4.276 4.340 -0.004 0.000 0.207 110 L C 2.405 179.219 176.870 -0.094 0.000 1.078 110 L CA 2.750 57.514 54.840 -0.128 0.000 0.749 110 L CB -1.094 40.835 42.059 -0.217 0.000 0.901 110 L HN 0.333 nan 8.230 nan 0.000 0.433 111 T N 0.028 114.525 114.554 -0.094 0.000 2.746 111 T HA -0.155 4.192 4.350 -0.004 0.000 0.267 111 T C 1.913 176.591 174.700 -0.037 0.000 1.039 111 T CA 1.346 63.410 62.100 -0.060 0.000 1.142 111 T CB -0.505 68.332 68.868 -0.050 0.000 0.866 111 T HN 0.531 nan 8.240 nan 0.000 0.444 112 A N 1.272 124.073 122.820 -0.031 0.000 1.902 112 A HA -0.147 4.170 4.320 -0.004 0.000 0.217 112 A C 2.207 179.791 177.584 -0.001 0.000 1.181 112 A CA 1.960 53.990 52.037 -0.013 0.000 0.623 112 A CB -0.608 18.385 19.000 -0.011 0.000 0.818 112 A HN 0.623 nan 8.150 nan 0.000 0.443 113 E N -0.158 120.035 120.200 -0.012 0.000 2.051 113 E HA -0.157 4.190 4.350 -0.004 0.000 0.192 113 E C 1.938 178.546 176.600 0.013 0.000 0.991 113 E CA 1.147 57.545 56.400 -0.003 0.000 0.799 113 E CB -0.218 29.471 29.700 -0.018 0.000 0.748 113 E HN 0.621 nan 8.360 nan 0.000 0.449 114 L N 0.470 121.697 121.223 0.006 0.000 2.046 114 L HA -0.153 4.184 4.340 -0.004 0.000 0.208 114 L C 2.703 179.612 176.870 0.066 0.000 1.077 114 L CA 0.994 55.851 54.840 0.028 0.000 0.747 114 L CB -0.530 41.534 42.059 0.008 0.000 0.896 114 L HN 0.218 nan 8.230 nan 0.000 0.432 115 A N 0.236 123.089 122.820 0.055 0.000 1.865 115 A HA -0.292 4.026 4.320 -0.004 0.000 0.217 115 A C 2.423 180.104 177.584 0.161 0.000 1.191 115 A CA 2.211 54.314 52.037 0.110 0.000 0.623 115 A CB -0.546 18.485 19.000 0.053 0.000 0.826 115 A HN 0.328 nan 8.150 nan 0.000 0.444 116 K N -0.394 120.061 120.400 0.091 0.000 2.057 116 K HA -0.176 4.141 4.320 -0.004 0.000 0.207 116 K C 2.199 178.837 176.600 0.063 0.000 1.049 116 K CA 1.661 57.990 56.287 0.070 0.000 0.931 116 K CB -0.180 32.343 32.500 0.039 0.000 0.714 116 K HN 0.427 nan 8.250 nan 0.000 0.440 117 K N 0.606 121.043 120.400 0.062 0.000 2.103 117 K HA -0.146 4.172 4.320 -0.004 0.000 0.207 117 K C 0.736 177.377 176.600 0.067 0.000 1.048 117 K CA 1.743 58.063 56.287 0.054 0.000 0.930 117 K CB -0.038 32.492 32.500 0.051 0.000 0.716 117 K HN 0.260 nan 8.250 nan 0.000 0.444 118 N N -1.157 117.612 118.700 0.115 0.000 2.268 118 N HA 0.085 4.822 4.740 -0.004 0.000 0.204 118 N C 0.226 175.760 175.510 0.040 0.000 1.124 118 N CA 0.406 53.539 53.050 0.140 0.000 0.838 118 N CB 1.194 39.839 38.487 0.264 0.000 0.994 118 N HN 0.324 nan 8.380 nan 0.000 0.489 119 G N -0.105 108.696 108.800 0.002 0.000 2.141 119 G HA2 -0.299 3.659 3.960 -0.004 0.000 0.242 119 G HA3 -0.299 3.659 3.960 -0.004 0.000 0.242 119 G C -0.418 174.359 174.900 -0.205 0.000 0.982 119 G CA -0.220 44.810 45.100 -0.117 0.000 0.662 119 G HN 0.312 nan 8.290 nan 0.000 0.527 120 Y N 0.709 121.020 120.300 0.018 0.000 2.403 120 Y HA 0.541 5.088 4.550 -0.005 0.000 0.323 120 Y C 1.161 177.065 175.900 0.006 0.000 1.226 120 Y CA -0.677 57.431 58.100 0.014 0.000 1.235 120 Y CB 0.716 39.185 38.460 0.016 0.000 1.248 120 Y HN 0.220 nan 8.280 nan 0.000 0.489 121 E N 0.977 121.283 120.200 0.178 0.000 2.404 121 E HA 0.012 4.359 4.350 -0.004 0.000 0.261 121 E C -0.856 175.796 176.600 0.087 0.000 1.074 121 E CA -0.140 56.317 56.400 0.095 0.000 0.917 121 E CB 0.436 30.175 29.700 0.066 0.000 0.965 121 E HN 0.505 nan 8.360 nan 0.000 0.433 122 E N 3.217 123.445 120.200 0.047 0.000 2.194 122 E HA 0.128 4.475 4.350 -0.004 0.000 0.284 122 E C -2.006 174.597 176.600 0.005 0.000 1.035 122 E CA -1.924 54.493 56.400 0.028 0.000 0.836 122 E CB 0.832 30.543 29.700 0.018 0.000 1.070 122 E HN 0.286 nan 8.360 nan 0.000 0.401 123 P HA -0.014 nan 4.420 nan 0.000 0.282 123 P C 0.606 177.893 177.300 -0.022 0.000 1.286 123 P CA -0.103 62.982 63.100 -0.025 0.000 0.777 123 P CB 0.869 32.553 31.700 -0.027 0.000 1.184 124 L N -1.639 119.565 121.223 -0.032 0.000 2.240 124 L HA 0.070 4.408 4.340 -0.004 0.000 0.211 124 L C 1.741 178.614 176.870 0.006 0.000 1.106 124 L CA 1.283 56.111 54.840 -0.020 0.000 0.793 124 L CB -1.167 40.868 42.059 -0.040 0.000 0.927 124 L HN 0.723 nan 8.230 nan 0.000 0.446 125 G N 0.702 109.510 108.800 0.013 0.000 2.198 125 G HA2 -0.296 3.661 3.960 -0.004 0.000 0.260 125 G HA3 -0.296 3.661 3.960 -0.004 0.000 0.260 125 G C 0.444 175.358 174.900 0.023 0.000 1.025 125 G CA 0.649 45.754 45.100 0.008 0.000 0.769 125 G HN 0.578 nan 8.290 nan 0.000 0.507 126 D N -0.658 119.777 120.400 0.058 0.000 2.346 126 D HA 0.083 4.721 4.640 -0.004 0.000 0.206 126 D C 1.380 177.721 176.300 0.068 0.000 1.001 126 D CA -0.036 54.008 54.000 0.074 0.000 0.871 126 D CB -0.028 40.852 40.800 0.133 0.000 0.943 126 D HN 0.500 nan 8.370 nan 0.000 0.518 127 L N 1.203 122.467 121.223 0.068 0.000 2.349 127 L HA 0.174 4.512 4.340 -0.004 0.000 0.275 127 L C 0.898 177.787 176.870 0.032 0.000 1.115 127 L CA -0.429 54.447 54.840 0.058 0.000 0.820 127 L CB 0.919 43.021 42.059 0.071 0.000 1.135 127 L HN -0.119 nan 8.230 nan 0.000 0.445 128 Q N 1.003 120.830 119.800 0.045 0.000 2.547 128 Q HA 0.311 4.648 4.340 -0.004 0.000 0.181 128 Q C 1.139 177.184 176.000 0.075 0.000 1.005 128 Q CA -0.462 55.364 55.803 0.040 0.000 1.005 128 Q CB 0.311 29.076 28.738 0.045 0.000 1.574 128 Q HN 0.575 nan 8.270 nan 0.000 0.499 129 T N -0.155 114.461 114.554 0.102 0.000 2.737 129 T HA 0.022 4.370 4.350 -0.004 0.000 0.265 129 T C 0.548 175.419 174.700 0.285 0.000 1.038 129 T CA 0.849 63.063 62.100 0.190 0.000 1.144 129 T CB 0.132 69.115 68.868 0.192 0.000 0.866 129 T HN 0.182 nan 8.240 nan 0.000 0.434 130 V N 1.730 121.775 119.914 0.219 0.000 2.444 130 V HA 0.471 4.589 4.120 -0.004 0.000 0.294 130 V C -0.444 175.725 176.094 0.126 0.000 1.022 130 V CA -0.685 61.738 62.300 0.206 0.000 0.850 130 V CB 1.864 33.760 31.823 0.122 0.000 0.992 130 V HN 0.158 nan 8.190 nan 0.000 0.426 131 T N 4.401 119.031 114.554 0.127 0.000 2.881 131 T HA 0.429 4.777 4.350 -0.004 0.000 0.290 131 T C -0.529 174.211 174.700 0.066 0.000 1.000 131 T CA -0.606 61.538 62.100 0.075 0.000 0.978 131 T CB 1.125 70.029 68.868 0.060 0.000 0.997 131 T HN 0.559 nan 8.240 nan 0.000 0.443 132 N N 3.523 122.239 118.700 0.027 0.000 2.446 132 N HA 0.500 5.237 4.740 -0.004 0.000 0.265 132 N C -0.986 174.484 175.510 -0.066 0.000 0.975 132 N CA -0.344 52.712 53.050 0.009 0.000 0.928 132 N CB 1.607 40.105 38.487 0.018 0.000 1.160 132 N HN 0.465 nan 8.380 nan 0.000 0.495 133 L N 1.281 122.436 121.223 -0.113 0.000 2.319 133 L HA 0.575 4.913 4.340 -0.004 0.000 0.267 133 L C 0.090 176.749 176.870 -0.352 0.000 1.011 133 L CA -0.776 53.876 54.840 -0.312 0.000 0.818 133 L CB 2.025 43.835 42.059 -0.416 0.000 1.316 133 L HN 0.246 nan 8.230 nan 0.000 0.432 134 K N 1.553 121.629 120.400 -0.540 0.000 2.541 134 K HA 0.514 4.831 4.320 -0.004 0.000 0.250 134 K C -1.886 174.411 176.600 -0.504 0.000 0.950 134 K CA -0.421 55.646 56.287 -0.366 0.000 0.805 134 K CB 1.286 33.679 32.500 -0.179 0.000 1.166 134 K HN 0.297 nan 8.250 nan 0.000 0.430 135 F N 3.627 123.570 119.950 -0.011 0.000 2.382 135 F HA 0.364 4.891 4.527 0.000 0.000 0.361 135 F C 1.154 176.953 175.800 -0.001 0.000 1.109 135 F CA 0.182 58.180 58.000 -0.004 0.000 1.031 135 F CB 1.470 40.467 39.000 -0.005 0.000 1.234 135 F HN 0.924 nan 8.300 nan 0.000 0.445 136 G N 2.298 111.175 108.800 0.127 0.000 2.634 136 G HA2 -0.481 3.476 3.960 -0.004 0.000 0.318 136 G HA3 -0.481 3.476 3.960 -0.004 0.000 0.318 136 G C 1.084 176.012 174.900 0.047 0.000 1.207 136 G CA 0.719 45.863 45.100 0.074 0.000 0.987 136 G HN 0.896 nan 8.290 nan 0.000 0.547 137 N N -0.587 118.144 118.700 0.051 0.000 2.353 137 N HA 0.513 5.251 4.740 -0.004 0.000 0.185 137 N C 1.224 176.755 175.510 0.035 0.000 1.098 137 N CA 1.651 54.719 53.050 0.030 0.000 0.872 137 N CB 0.109 38.611 38.487 0.025 0.000 0.970 137 N HN 0.939 nan 8.380 nan 0.000 0.467 138 M N 1.905 121.554 119.600 0.083 0.000 2.105 138 M HA 0.302 4.780 4.480 -0.004 0.000 0.350 138 M C -0.741 175.620 176.300 0.103 0.000 1.308 138 M CA -0.558 54.810 55.300 0.114 0.000 1.108 138 M CB 0.465 33.164 32.600 0.166 0.000 1.622 138 M HN 0.084 nan 8.290 nan 0.000 0.468 139 K N 3.886 124.311 120.400 0.041 0.000 2.172 139 K HA 0.672 4.990 4.320 -0.004 0.000 0.276 139 K C -1.281 175.352 176.600 0.054 0.000 1.013 139 K CA -0.768 55.528 56.287 0.015 0.000 0.913 139 K CB 1.496 33.981 32.500 -0.025 0.000 1.055 139 K HN 0.522 nan 8.250 nan 0.000 0.461 140 V N 2.342 122.301 119.914 0.075 0.000 2.569 140 V HA 0.198 4.315 4.120 -0.004 0.000 0.301 140 V C -0.741 175.427 176.094 0.123 0.000 1.044 140 V CA -0.827 61.548 62.300 0.125 0.000 0.874 140 V CB 1.731 33.698 31.823 0.240 0.000 1.002 140 V HN 0.796 nan 8.190 nan 0.000 0.424 141 E N 2.822 123.133 120.200 0.185 0.000 2.183 141 E HA 0.672 5.020 4.350 -0.004 0.000 0.271 141 E C -0.492 176.265 176.600 0.262 0.000 0.919 141 E CA -0.446 56.094 56.400 0.232 0.000 0.781 141 E CB 1.845 31.748 29.700 0.338 0.000 1.140 141 E HN 0.819 nan 8.360 nan 0.000 0.402 142 T N 1.296 115.991 114.554 0.234 0.000 2.855 142 T HA 0.584 4.932 4.350 -0.004 0.000 0.281 142 T C -0.848 174.067 174.700 0.359 0.000 1.007 142 T CA -0.744 61.510 62.100 0.257 0.000 1.009 142 T CB 0.867 69.840 68.868 0.176 0.000 0.983 142 T HN 0.338 nan 8.240 nan 0.000 0.455 143 F N 3.555 123.611 119.950 0.177 0.000 2.573 143 F HA 0.513 5.037 4.527 -0.006 0.000 0.316 143 F C -1.874 174.028 175.800 0.169 0.000 1.148 143 F CA -2.219 55.877 58.000 0.160 0.000 0.940 143 F CB 1.602 40.708 39.000 0.176 0.000 1.214 143 F HN 0.788 nan 8.300 nan 0.000 0.448 144 Y N 9.568 129.671 120.300 -0.328 0.000 2.477 144 Y HA 0.452 5.000 4.550 -0.004 0.000 0.349 144 Y C -1.896 173.426 175.900 -0.964 0.000 0.977 144 Y CA -2.684 55.121 58.100 -0.491 0.000 1.214 144 Y CB 1.033 39.352 38.460 -0.235 0.000 1.124 144 Y HN 0.445 nan 8.280 nan 0.000 0.521 145 P HA 0.259 nan 4.420 nan 0.000 0.251 145 P C 0.189 176.940 177.300 -0.916 0.000 1.223 145 P CA 1.123 63.487 63.100 -1.227 0.000 0.796 145 P CB 0.699 31.969 31.700 -0.717 0.000 1.068 146 G N 0.268 108.203 108.800 -1.441 0.000 2.384 146 G HA2 -0.093 3.865 3.960 -0.004 0.000 0.668 146 G HA3 -0.093 3.865 3.960 -0.004 0.000 0.668 146 G C -1.333 173.174 174.900 -0.656 0.000 1.280 146 G CA -0.992 43.506 45.100 -1.003 0.000 0.992 146 G HN 0.098 nan 8.290 nan 0.000 0.512 147 K N -0.055 120.127 120.400 -0.364 0.000 2.202 147 K HA 0.594 4.911 4.320 -0.004 0.000 0.264 147 K C 1.043 177.484 176.600 -0.264 0.000 1.010 147 K CA 0.395 56.491 56.287 -0.318 0.000 0.940 147 K CB 1.362 33.537 32.500 -0.543 0.000 0.983 147 K HN 1.178 nan 8.250 nan 0.000 0.475 148 G N 0.059 108.641 108.800 -0.364 0.000 3.431 148 G HA2 -0.141 3.816 3.960 -0.004 0.000 0.152 148 G HA3 -0.141 3.816 3.960 -0.004 0.000 0.152 148 G C 0.618 174.854 174.900 -1.107 0.000 1.206 148 G CA -0.058 44.593 45.100 -0.748 0.000 1.462 148 G HN 0.739 nan 8.290 nan 0.000 0.729 149 H N 1.411 119.410 119.070 -1.785 0.000 2.352 149 H HA 0.109 4.662 4.556 -0.004 0.000 0.299 149 H C 1.255 176.281 175.328 -0.502 0.000 1.097 149 H CA 2.725 58.048 56.048 -1.208 0.000 1.311 149 H CB -0.078 29.213 29.762 -0.784 0.000 1.377 149 H HN 0.606 nan 8.280 nan 0.000 0.504 150 T N -2.967 111.246 114.554 -0.569 0.000 2.841 150 T HA 0.163 4.510 4.350 -0.004 0.000 0.296 150 T C 0.920 175.513 174.700 -0.177 0.000 1.166 150 T CA -0.344 61.539 62.100 -0.362 0.000 1.007 150 T CB 1.681 70.245 68.868 -0.508 0.000 1.253 150 T HN 0.484 nan 8.240 nan 0.000 0.511 151 E N 0.635 120.787 120.200 -0.079 0.000 2.204 151 E HA -0.150 4.197 4.350 -0.004 0.000 0.194 151 E C 0.745 177.273 176.600 -0.119 0.000 0.989 151 E CA 1.536 57.778 56.400 -0.264 0.000 0.824 151 E CB -0.241 29.318 29.700 -0.234 0.000 0.756 151 E HN 0.774 nan 8.360 nan 0.000 0.477 152 D N 1.424 121.769 120.400 -0.092 0.000 2.407 152 D HA -0.089 4.549 4.640 -0.004 0.000 0.208 152 D C 0.053 176.372 176.300 0.033 0.000 1.083 152 D CA -0.395 53.556 54.000 -0.081 0.000 0.844 152 D CB -0.840 39.892 40.800 -0.113 0.000 0.967 152 D HN 0.316 nan 8.370 nan 0.000 0.506 153 N N 1.772 120.477 118.700 0.009 0.000 2.357 153 N HA 0.043 4.781 4.740 -0.004 0.000 0.257 153 N C 0.451 176.021 175.510 0.100 0.000 1.250 153 N CA -0.050 53.003 53.050 0.005 0.000 0.862 153 N CB 0.778 39.165 38.487 -0.167 0.000 1.066 153 N HN 0.304 nan 8.380 nan 0.000 0.468 154 I N -1.651 118.980 120.570 0.102 0.000 2.957 154 I HA 0.656 4.823 4.170 -0.004 0.000 0.310 154 I C -0.071 176.101 176.117 0.092 0.000 1.063 154 I CA -1.384 59.979 61.300 0.106 0.000 1.033 154 I CB 1.860 39.939 38.000 0.131 0.000 1.230 154 I HN 0.413 nan 8.210 nan 0.000 0.447 155 V N 2.076 122.064 119.914 0.123 0.000 2.994 155 V HA 0.792 4.910 4.120 -0.004 0.000 0.318 155 V C -0.460 175.765 176.094 0.220 0.000 1.085 155 V CA -0.660 61.743 62.300 0.172 0.000 0.998 155 V CB 1.690 33.642 31.823 0.215 0.000 1.063 155 V HN 0.651 nan 8.190 nan 0.000 0.447 156 V N 2.577 122.604 119.914 0.188 0.000 2.531 156 V HA 0.461 4.579 4.120 -0.004 0.000 0.301 156 V C -0.854 175.363 176.094 0.204 0.000 1.034 156 V CA -0.362 62.051 62.300 0.189 0.000 0.865 156 V CB 1.746 33.643 31.823 0.123 0.000 0.995 156 V HN 1.065 nan 8.190 nan 0.000 0.424 157 W N 6.374 127.636 121.300 -0.063 0.000 2.587 157 W HA 0.638 5.296 4.660 -0.003 0.000 0.324 157 W C -1.736 174.741 176.519 -0.070 0.000 1.040 157 W CA -0.983 56.235 57.345 -0.212 0.000 1.222 157 W CB 1.831 31.005 29.460 -0.477 0.000 1.381 157 W HN 0.445 nan 8.180 nan 0.000 0.483 158 L N 9.046 129.938 121.223 -0.552 0.000 2.321 158 L HA 0.230 4.567 4.340 -0.004 0.000 0.272 158 L C -1.189 175.170 176.870 -0.853 0.000 1.050 158 L CA -1.646 52.927 54.840 -0.445 0.000 0.893 158 L CB 1.145 43.121 42.059 -0.138 0.000 1.272 158 L HN 0.254 nan 8.230 nan 0.000 0.435 159 P HA -0.155 nan 4.420 nan 0.000 0.225 159 P C 0.863 177.938 177.300 -0.375 0.000 1.148 159 P CA 1.076 63.861 63.100 -0.526 0.000 0.779 159 P CB 0.442 32.116 31.700 -0.043 0.000 0.780 160 Q N -1.886 117.656 119.800 -0.431 0.000 2.432 160 Q HA -0.035 4.303 4.340 -0.004 0.000 0.205 160 Q C 0.814 176.346 176.000 -0.780 0.000 0.945 160 Q CA 0.932 56.383 55.803 -0.586 0.000 0.924 160 Q CB -0.125 28.167 28.738 -0.743 0.000 1.016 160 Q HN 0.415 nan 8.270 nan 0.000 0.503 161 Y N -1.420 118.711 120.300 -0.282 0.000 2.499 161 Y HA 0.223 4.770 4.550 -0.006 0.000 0.253 161 Y C -0.085 175.620 175.900 -0.324 0.000 1.105 161 Y CA -0.786 57.162 58.100 -0.253 0.000 1.240 161 Y CB 0.569 38.889 38.460 -0.234 0.000 1.289 161 Y HN -0.066 nan 8.280 nan 0.000 0.534 162 N N 1.248 119.676 118.700 -0.454 0.000 2.714 162 N HA -0.200 4.538 4.740 -0.004 0.000 0.253 162 N C -1.061 174.126 175.510 -0.537 0.000 1.024 162 N CA 0.766 53.405 53.050 -0.684 0.000 0.726 162 N CB -1.448 37.001 38.487 -0.063 0.000 0.908 162 N HN 0.385 nan 8.380 nan 0.000 0.542 163 I N 0.366 120.548 120.570 -0.647 0.000 2.378 163 I HA 0.325 4.493 4.170 -0.004 0.000 0.291 163 I C 0.026 176.029 176.117 -0.191 0.000 0.992 163 I CA -1.003 60.138 61.300 -0.265 0.000 1.154 163 I CB 1.536 39.431 38.000 -0.176 0.000 1.315 163 I HN -0.007 nan 8.210 nan 0.000 0.448 164 L N 8.191 129.473 121.223 0.099 0.000 2.287 164 L HA 0.466 4.803 4.340 -0.004 0.000 0.287 164 L C -0.632 176.297 176.870 0.098 0.000 1.022 164 L CA -0.372 54.595 54.840 0.212 0.000 0.814 164 L CB 1.581 43.805 42.059 0.275 0.000 1.217 164 L HN 0.290 nan 8.230 nan 0.000 0.420 165 V N 6.283 126.246 119.914 0.082 0.000 2.356 165 V HA 0.288 4.406 4.120 -0.004 0.000 0.258 165 V C 1.303 177.442 176.094 0.075 0.000 1.065 165 V CA 0.381 62.710 62.300 0.049 0.000 0.935 165 V CB 0.457 32.295 31.823 0.026 0.000 1.061 165 V HN 0.989 nan 8.190 nan 0.000 0.484 166 G N 3.176 112.018 108.800 0.070 0.000 2.551 166 G HA2 0.362 4.319 3.960 -0.004 0.000 0.216 166 G HA3 0.362 4.319 3.960 -0.004 0.000 0.216 166 G C 0.982 175.921 174.900 0.064 0.000 1.137 166 G CA 0.670 45.823 45.100 0.089 0.000 0.798 166 G HN 1.226 nan 8.290 nan 0.000 0.536 167 G N -0.650 108.166 108.800 0.026 0.000 2.578 167 G HA2 -0.351 3.607 3.960 -0.004 0.000 0.275 167 G HA3 -0.351 3.607 3.960 -0.004 0.000 0.275 167 G C 1.066 175.962 174.900 -0.006 0.000 1.271 167 G CA 0.333 45.435 45.100 0.003 0.000 0.941 167 G HN 0.645 nan 8.290 nan 0.000 0.564 168 C N -0.176 119.102 119.300 -0.036 0.000 2.522 168 C HA 0.211 4.668 4.460 -0.004 0.000 0.271 168 C C 2.851 177.758 174.990 -0.138 0.000 1.425 168 C CA 0.978 59.880 59.018 -0.194 0.000 1.751 168 C CB -1.378 26.106 27.740 -0.427 0.000 1.775 168 C HN 0.619 nan 8.230 nan 0.000 0.557 169 L N 0.914 122.124 121.223 -0.022 0.000 2.201 169 L HA 0.060 4.397 4.340 -0.004 0.000 0.212 169 L C 0.647 177.769 176.870 0.419 0.000 1.105 169 L CA 1.755 56.670 54.840 0.125 0.000 0.775 169 L CB 0.013 42.091 42.059 0.031 0.000 0.913 169 L HN 0.151 nan 8.230 nan 0.000 0.440 170 V N 1.297 121.359 119.914 0.245 0.000 2.448 170 V HA 0.374 4.492 4.120 -0.004 0.000 0.295 170 V C -0.304 175.909 176.094 0.198 0.000 1.025 170 V CA -1.086 61.348 62.300 0.225 0.000 0.859 170 V CB 1.430 33.349 31.823 0.161 0.000 0.988 170 V HN -0.038 nan 8.190 nan 0.000 0.431 171 K N 2.643 123.163 120.400 0.200 0.000 2.143 171 K HA 0.479 4.797 4.320 -0.004 0.000 0.272 171 K C 0.431 177.174 176.600 0.238 0.000 1.001 171 K CA -0.206 56.204 56.287 0.206 0.000 0.915 171 K CB 1.684 34.273 32.500 0.148 0.000 1.047 171 K HN 0.828 nan 8.250 nan 0.000 0.458 172 S N 0.464 116.277 115.700 0.188 0.000 2.603 172 S HA 0.066 4.533 4.470 -0.004 0.000 0.268 172 S C 1.102 175.725 174.600 0.038 0.000 1.317 172 S CA -0.244 58.023 58.200 0.113 0.000 1.012 172 S CB 0.698 63.953 63.200 0.092 0.000 0.926 172 S HN 0.498 nan 8.310 nan 0.000 0.539 173 T N 2.215 116.687 114.554 -0.137 0.000 2.685 173 T HA -0.179 4.169 4.350 -0.004 0.000 0.268 173 T C 2.124 176.695 174.700 -0.215 0.000 1.034 173 T CA 2.149 64.018 62.100 -0.385 0.000 1.149 173 T CB -0.921 67.814 68.868 -0.220 0.000 0.860 173 T HN 0.939 nan 8.240 nan 0.000 0.449 174 S N 1.477 117.146 115.700 -0.053 0.000 2.447 174 S HA 0.250 4.718 4.470 -0.004 0.000 0.233 174 S C 1.174 175.812 174.600 0.064 0.000 1.006 174 S CA 0.286 58.490 58.200 0.006 0.000 0.957 174 S CB -0.395 62.819 63.200 0.023 0.000 0.773 174 S HN 0.566 nan 8.310 nan 0.000 0.507 175 A N 1.859 124.754 122.820 0.125 0.000 2.491 175 A HA 0.415 4.732 4.320 -0.004 0.000 0.261 175 A C 0.935 178.645 177.584 0.209 0.000 1.101 175 A CA -0.495 51.640 52.037 0.164 0.000 0.772 175 A CB 0.243 19.351 19.000 0.180 0.000 1.043 175 A HN 0.217 nan 8.150 nan 0.000 0.501 176 K N 1.452 121.918 120.400 0.111 0.000 2.358 176 K HA 0.155 4.473 4.320 -0.004 0.000 0.197 176 K C -0.501 176.114 176.600 0.024 0.000 1.025 176 K CA 0.685 57.022 56.287 0.083 0.000 1.104 176 K CB 0.076 32.610 32.500 0.057 0.000 0.855 176 K HN 0.966 nan 8.250 nan 0.000 0.531 177 D N -2.642 117.765 120.400 0.011 0.000 2.677 177 D HA 0.158 4.796 4.640 -0.004 0.000 0.298 177 D C 0.513 176.799 176.300 -0.023 0.000 1.250 177 D CA -0.785 53.200 54.000 -0.025 0.000 0.888 177 D CB 0.300 41.098 40.800 -0.002 0.000 1.397 177 D HN -0.215 nan 8.370 nan 0.000 0.461 178 L N 0.144 121.348 121.223 -0.031 0.000 2.478 178 L HA 0.317 4.654 4.340 -0.004 0.000 0.223 178 L C 1.593 178.563 176.870 0.167 0.000 1.140 178 L CA 0.933 55.781 54.840 0.012 0.000 0.842 178 L CB -1.145 40.885 42.059 -0.048 0.000 0.953 178 L HN 0.845 nan 8.230 nan 0.000 0.452 179 G N 0.622 109.491 108.800 0.115 0.000 2.509 179 G HA2 -0.374 3.583 3.960 -0.004 0.000 0.259 179 G HA3 -0.374 3.583 3.960 -0.004 0.000 0.259 179 G C -0.018 174.974 174.900 0.154 0.000 1.169 179 G CA 0.084 45.261 45.100 0.128 0.000 0.953 179 G HN 0.352 nan 8.290 nan 0.000 0.563 180 N N 1.035 119.850 118.700 0.192 0.000 2.399 180 N HA 0.333 5.070 4.740 -0.004 0.000 0.259 180 N C 1.169 176.784 175.510 0.175 0.000 1.160 180 N CA 0.703 53.849 53.050 0.160 0.000 0.946 180 N CB 1.025 39.601 38.487 0.149 0.000 1.156 180 N HN 1.458 nan 8.380 nan 0.000 0.489 181 V N 1.561 121.548 119.914 0.122 0.000 3.271 181 V HA 0.438 4.556 4.120 -0.004 0.000 0.327 181 V C 1.486 177.590 176.094 0.016 0.000 1.389 181 V CA 0.414 62.777 62.300 0.105 0.000 1.156 181 V CB -0.374 31.527 31.823 0.131 0.000 1.103 181 V HN 0.506 nan 8.190 nan 0.000 0.453 182 A N 0.530 123.357 122.820 0.011 0.000 1.969 182 A HA -0.068 4.249 4.320 -0.004 0.000 0.218 182 A C 1.633 179.190 177.584 -0.045 0.000 1.169 182 A CA 1.820 53.849 52.037 -0.013 0.000 0.635 182 A CB -0.307 18.697 19.000 0.006 0.000 0.810 182 A HN 0.561 nan 8.150 nan 0.000 0.445 183 D N -0.545 119.836 120.400 -0.033 0.000 2.368 183 D HA 0.417 5.055 4.640 -0.004 0.000 0.218 183 D C 0.499 176.703 176.300 -0.160 0.000 1.112 183 D CA 0.575 54.541 54.000 -0.056 0.000 0.834 183 D CB 0.320 41.175 40.800 0.091 0.000 0.953 183 D HN 0.415 nan 8.370 nan 0.000 0.505 184 A N 0.109 122.805 122.820 -0.207 0.000 2.256 184 A HA 0.568 4.886 4.320 -0.004 0.000 0.318 184 A C -1.057 176.316 177.584 -0.351 0.000 1.103 184 A CA -0.397 51.543 52.037 -0.162 0.000 0.860 184 A CB 0.661 19.678 19.000 0.028 0.000 1.182 184 A HN 0.071 nan 8.150 nan 0.000 0.501 185 Y N 0.790 121.088 120.300 -0.003 0.000 2.681 185 Y HA 0.321 4.869 4.550 -0.004 0.000 0.347 185 Y C 1.088 177.089 175.900 0.169 0.000 1.029 185 Y CA -0.553 57.574 58.100 0.044 0.000 1.279 185 Y CB 1.402 39.851 38.460 -0.019 0.000 1.096 185 Y HN 0.468 nan 8.280 nan 0.000 0.580 186 V N -1.518 118.541 119.914 0.242 0.000 3.041 186 V HA -0.120 3.998 4.120 -0.004 0.000 0.260 186 V C 1.563 177.773 176.094 0.193 0.000 1.105 186 V CA 1.763 64.229 62.300 0.277 0.000 1.125 186 V CB -0.012 31.907 31.823 0.159 0.000 0.730 186 V HN 0.775 nan 8.190 nan 0.000 0.479 187 N N 0.831 119.625 118.700 0.157 0.000 2.171 187 N HA -0.148 4.590 4.740 -0.004 0.000 0.184 187 N C 1.779 177.369 175.510 0.134 0.000 1.021 187 N CA 1.620 54.739 53.050 0.116 0.000 0.854 187 N CB 0.140 38.681 38.487 0.089 0.000 0.994 187 N HN 0.596 nan 8.380 nan 0.000 0.426 188 E N -0.282 120.022 120.200 0.173 0.000 2.299 188 E HA -0.095 4.252 4.350 -0.004 0.000 0.193 188 E C 1.355 178.059 176.600 0.174 0.000 0.998 188 E CA 0.125 56.600 56.400 0.126 0.000 0.851 188 E CB -0.169 29.573 29.700 0.071 0.000 0.795 188 E HN 0.426 nan 8.360 nan 0.000 0.492 189 W N 1.488 122.804 121.300 0.027 0.000 2.338 189 W HA -0.166 4.492 4.660 -0.003 0.000 0.304 189 W C 1.904 178.417 176.519 -0.010 0.000 1.212 189 W CA 1.619 58.971 57.345 0.011 0.000 1.264 189 W CB -0.654 28.828 29.460 0.036 0.000 1.142 189 W HN 0.014 nan 8.180 nan 0.000 0.512 190 S N -0.193 115.635 115.700 0.214 0.000 2.356 190 S HA -0.196 4.272 4.470 -0.004 0.000 0.223 190 S C 1.766 176.413 174.600 0.077 0.000 1.032 190 S CA 2.258 60.509 58.200 0.085 0.000 1.005 190 S CB -0.811 62.404 63.200 0.023 0.000 0.867 190 S HN 0.249 nan 8.310 nan 0.000 0.449 191 T N 2.151 116.743 114.554 0.064 0.000 2.720 191 T HA -0.072 4.276 4.350 -0.004 0.000 0.268 191 T C 2.143 176.850 174.700 0.011 0.000 1.037 191 T CA 1.500 63.616 62.100 0.026 0.000 1.144 191 T CB -0.404 68.469 68.868 0.008 0.000 0.864 191 T HN 0.348 nan 8.240 nan 0.000 0.444 192 S N 1.125 116.834 115.700 0.014 0.000 2.368 192 S HA -0.001 4.467 4.470 -0.004 0.000 0.225 192 S C 2.040 176.652 174.600 0.020 0.000 1.030 192 S CA 0.889 59.058 58.200 -0.051 0.000 0.999 192 S CB -0.409 62.719 63.200 -0.121 0.000 0.844 192 S HN 0.409 nan 8.310 nan 0.000 0.459 193 I N 1.681 122.320 120.570 0.116 0.000 2.226 193 I HA -0.160 4.008 4.170 -0.004 0.000 0.245 193 I C 2.548 178.712 176.117 0.079 0.000 1.100 193 I CA 1.084 62.459 61.300 0.125 0.000 1.374 193 I CB -0.291 37.795 38.000 0.144 0.000 1.057 193 I HN 0.189 nan 8.210 nan 0.000 0.413 194 E N 0.732 120.964 120.200 0.053 0.000 2.160 194 E HA -0.199 4.149 4.350 -0.004 0.000 0.195 194 E C 1.814 178.429 176.600 0.026 0.000 0.991 194 E CA 1.033 57.451 56.400 0.030 0.000 0.810 194 E CB -0.428 29.282 29.700 0.016 0.000 0.742 194 E HN 0.516 nan 8.360 nan 0.000 0.466 195 N N 0.372 119.094 118.700 0.036 0.000 2.188 195 N HA -0.099 4.639 4.740 -0.004 0.000 0.184 195 N C 2.027 177.614 175.510 0.127 0.000 1.018 195 N CA 0.630 53.721 53.050 0.069 0.000 0.858 195 N CB -0.322 38.203 38.487 0.064 0.000 0.989 195 N HN 0.004 nan 8.380 nan 0.000 0.426 196 V N 1.604 121.617 119.914 0.164 0.000 2.261 196 V HA -0.167 3.951 4.120 -0.004 0.000 0.246 196 V C 2.366 178.493 176.094 0.055 0.000 1.047 196 V CA 1.216 63.637 62.300 0.202 0.000 1.015 196 V CB -0.596 31.372 31.823 0.241 0.000 0.642 196 V HN 0.212 nan 8.190 nan 0.000 0.446 197 L N -0.544 120.708 121.223 0.048 0.000 2.127 197 L HA -0.216 4.122 4.340 -0.004 0.000 0.211 197 L C 2.557 179.395 176.870 -0.053 0.000 1.089 197 L CA 1.686 56.535 54.840 0.015 0.000 0.757 197 L CB -0.569 41.506 42.059 0.028 0.000 0.899 197 L HN 0.305 nan 8.230 nan 0.000 0.434 198 K N -0.489 119.862 120.400 -0.081 0.000 2.103 198 K HA -0.157 4.160 4.320 -0.004 0.000 0.204 198 K C 2.272 178.718 176.600 -0.258 0.000 1.052 198 K CA 0.967 57.177 56.287 -0.129 0.000 0.945 198 K CB -0.087 32.353 32.500 -0.099 0.000 0.722 198 K HN 0.162 nan 8.250 nan 0.000 0.443 199 R N 0.045 120.286 120.500 -0.432 0.000 2.090 199 R HA -0.061 4.277 4.340 -0.004 0.000 0.228 199 R C -0.078 175.658 176.300 -0.940 0.000 1.110 199 R CA 1.087 56.688 56.100 -0.832 0.000 0.973 199 R CB 0.275 29.733 30.300 -1.405 0.000 0.869 199 R HN 0.066 nan 8.270 nan 0.000 0.440 200 Y N 0.212 120.265 120.300 -0.411 0.000 2.805 200 Y HA 0.374 4.922 4.550 -0.003 0.000 0.339 200 Y C 0.350 176.100 175.900 -0.249 0.000 1.012 200 Y CA -0.995 56.782 58.100 -0.538 0.000 1.262 200 Y CB 1.288 39.190 38.460 -0.930 0.000 1.100 200 Y HN -0.169 nan 8.280 nan 0.000 0.559 201 R N 1.050 121.527 120.500 -0.038 0.000 2.275 201 R HA 0.024 4.361 4.340 -0.004 0.000 0.199 201 R C -0.059 176.279 176.300 0.063 0.000 0.989 201 R CA 0.282 56.384 56.100 0.004 0.000 1.016 201 R CB 0.217 30.506 30.300 -0.019 0.000 0.918 201 R HN 0.566 nan 8.270 nan 0.000 0.473 202 N N 0.725 119.499 118.700 0.123 0.000 2.617 202 N HA 0.229 4.966 4.740 -0.004 0.000 0.263 202 N C -1.265 174.407 175.510 0.271 0.000 1.074 202 N CA -0.189 52.957 53.050 0.159 0.000 0.841 202 N CB 0.760 39.334 38.487 0.144 0.000 1.221 202 N HN -0.103 nan 8.380 nan 0.000 0.529 203 I N 2.579 123.288 120.570 0.232 0.000 2.354 203 I HA 0.220 4.387 4.170 -0.004 0.000 0.292 203 I C 0.831 177.048 176.117 0.167 0.000 0.989 203 I CA -0.821 60.655 61.300 0.293 0.000 1.188 203 I CB 1.683 39.841 38.000 0.263 0.000 1.342 203 I HN 0.476 nan 8.210 nan 0.000 0.457 204 N N 4.013 122.788 118.700 0.126 0.000 2.220 204 N HA 0.144 4.881 4.740 -0.004 0.000 0.182 204 N C 0.196 175.730 175.510 0.039 0.000 1.023 204 N CA 0.596 53.681 53.050 0.058 0.000 0.856 204 N CB 0.318 38.818 38.487 0.022 0.000 0.997 204 N HN 0.694 nan 8.380 nan 0.000 0.429 205 A N 0.115 122.955 122.820 0.033 0.000 2.449 205 A HA 0.654 4.972 4.320 -0.004 0.000 0.302 205 A C -1.138 176.475 177.584 0.049 0.000 1.048 205 A CA -0.501 51.548 52.037 0.021 0.000 0.708 205 A CB 1.742 20.730 19.000 -0.021 0.000 1.274 205 A HN -0.120 nan 8.150 nan 0.000 0.410 206 V N 2.122 122.067 119.914 0.051 0.000 2.409 206 V HA 0.413 4.530 4.120 -0.004 0.000 0.291 206 V C -0.411 175.705 176.094 0.037 0.000 1.020 206 V CA -0.559 61.780 62.300 0.066 0.000 0.848 206 V CB 1.570 33.445 31.823 0.087 0.000 0.990 206 V HN 0.649 nan 8.190 nan 0.000 0.430 207 V N 8.228 128.158 119.914 0.027 0.000 2.348 207 V HA 0.339 4.457 4.120 -0.004 0.000 0.270 207 V C -1.860 174.241 176.094 0.011 0.000 1.037 207 V CA -1.533 60.768 62.300 0.001 0.000 0.872 207 V CB 1.356 33.161 31.823 -0.030 0.000 1.002 207 V HN 0.719 nan 8.190 nan 0.000 0.464 208 P HA 0.182 nan 4.420 nan 0.000 0.276 208 P C 1.063 178.349 177.300 -0.023 0.000 1.252 208 P CA -0.103 63.020 63.100 0.039 0.000 0.802 208 P CB 1.319 33.065 31.700 0.077 0.000 1.035 209 G N 0.107 108.881 108.800 -0.043 0.000 2.442 209 G HA2 -0.117 3.841 3.960 -0.004 0.000 0.219 209 G HA3 -0.117 3.841 3.960 -0.004 0.000 0.219 209 G C 0.446 175.078 174.900 -0.447 0.000 1.141 209 G CA 0.805 45.767 45.100 -0.229 0.000 0.763 209 G HN 0.643 nan 8.290 nan 0.000 0.554 210 H N -1.089 118.000 119.070 0.032 0.000 2.865 210 H HA 0.506 5.061 4.556 -0.003 0.000 0.362 210 H C 0.537 175.902 175.328 0.061 0.000 1.114 210 H CA -0.132 55.953 56.048 0.062 0.000 1.208 210 H CB 1.632 31.452 29.762 0.097 0.000 1.727 210 H HN 0.540 nan 8.280 nan 0.000 0.534 211 G N 2.227 111.121 108.800 0.158 0.000 2.466 211 G HA2 -0.170 3.787 3.960 -0.004 0.000 0.316 211 G HA3 -0.170 3.787 3.960 -0.004 0.000 0.316 211 G C -0.844 174.093 174.900 0.062 0.000 1.270 211 G CA -0.915 44.249 45.100 0.106 0.000 0.982 211 G HN 0.493 nan 8.290 nan 0.000 0.506 212 E N -0.427 119.799 120.200 0.044 0.000 2.366 212 E HA 0.422 4.770 4.350 -0.004 0.000 0.266 212 E C 0.734 177.343 176.600 0.016 0.000 1.051 212 E CA -0.480 55.934 56.400 0.024 0.000 0.884 212 E CB 1.664 31.372 29.700 0.013 0.000 1.006 212 E HN 0.549 nan 8.360 nan 0.000 0.417 213 V N 2.237 122.154 119.914 0.005 0.000 2.673 213 V HA 0.250 4.368 4.120 -0.004 0.000 0.303 213 V C 0.970 177.065 176.094 0.002 0.000 1.046 213 V CA 0.861 63.161 62.300 -0.000 0.000 1.126 213 V CB 0.809 32.622 31.823 -0.016 0.000 0.934 213 V HN 0.827 nan 8.190 nan 0.000 0.487 214 G N 3.531 112.337 108.800 0.011 0.000 3.247 214 G HA2 0.704 4.661 3.960 -0.004 0.000 0.199 214 G HA3 0.704 4.661 3.960 -0.004 0.000 0.199 214 G C -1.034 173.881 174.900 0.025 0.000 1.172 214 G CA 0.091 45.198 45.100 0.013 0.000 0.844 214 G HN 0.719 nan 8.290 nan 0.000 0.619 215 D N -1.731 118.690 120.400 0.034 0.000 2.898 215 D HA 0.212 4.849 4.640 -0.004 0.000 0.266 215 D C 1.242 177.581 176.300 0.067 0.000 1.173 215 D CA -0.576 53.455 54.000 0.051 0.000 1.078 215 D CB 0.603 41.428 40.800 0.043 0.000 1.326 215 D HN 0.437 nan 8.370 nan 0.000 0.622 216 K N -0.265 120.180 120.400 0.075 0.000 2.286 216 K HA -0.106 4.212 4.320 -0.004 0.000 0.203 216 K C 1.782 178.424 176.600 0.071 0.000 1.045 216 K CA 1.610 57.945 56.287 0.080 0.000 0.935 216 K CB -0.950 31.596 32.500 0.077 0.000 0.737 216 K HN 0.490 nan 8.250 nan 0.000 0.460 217 G N 1.734 110.568 108.800 0.057 0.000 2.475 217 G HA2 -0.241 3.717 3.960 -0.004 0.000 0.220 217 G HA3 -0.241 3.717 3.960 -0.004 0.000 0.220 217 G C 1.454 176.403 174.900 0.082 0.000 1.125 217 G CA 0.811 45.944 45.100 0.055 0.000 0.755 217 G HN 0.260 nan 8.290 nan 0.000 0.565 218 L N -0.350 120.924 121.223 0.084 0.000 2.093 218 L HA -0.001 4.336 4.340 -0.004 0.000 0.208 218 L C 2.867 179.823 176.870 0.144 0.000 1.085 218 L CA 0.541 55.455 54.840 0.124 0.000 0.755 218 L CB -0.389 41.733 42.059 0.104 0.000 0.904 218 L HN 0.225 nan 8.230 nan 0.000 0.435 219 L N -0.594 120.696 121.223 0.112 0.000 2.056 219 L HA -0.194 4.143 4.340 -0.004 0.000 0.207 219 L C 2.498 179.409 176.870 0.069 0.000 1.078 219 L CA 0.993 55.893 54.840 0.099 0.000 0.749 219 L CB -0.477 41.641 42.059 0.099 0.000 0.901 219 L HN 0.235 nan 8.230 nan 0.000 0.433 220 L N -0.886 120.380 121.223 0.072 0.000 2.046 220 L HA -0.245 4.093 4.340 -0.004 0.000 0.208 220 L C 2.721 179.629 176.870 0.064 0.000 1.077 220 L CA 1.336 56.208 54.840 0.054 0.000 0.747 220 L CB -0.879 41.212 42.059 0.054 0.000 0.896 220 L HN 0.324 nan 8.230 nan 0.000 0.432 221 H N 0.325 119.390 119.070 -0.008 0.000 2.352 221 H HA -0.157 4.396 4.556 -0.004 0.000 0.299 221 H C 2.173 177.469 175.328 -0.053 0.000 1.097 221 H CA 2.239 58.274 56.048 -0.022 0.000 1.311 221 H CB -0.152 29.607 29.762 -0.006 0.000 1.377 221 H HN 0.129 nan 8.280 nan 0.000 0.504 222 T N 1.113 115.590 114.554 -0.128 0.000 2.746 222 T HA -0.121 4.226 4.350 -0.004 0.000 0.267 222 T C 2.303 176.816 174.700 -0.311 0.000 1.039 222 T CA 1.404 63.346 62.100 -0.264 0.000 1.142 222 T CB -0.395 68.411 68.868 -0.103 0.000 0.866 222 T HN 0.245 nan 8.240 nan 0.000 0.444 223 L N 0.907 122.025 121.223 -0.175 0.000 2.081 223 L HA -0.187 4.151 4.340 -0.004 0.000 0.212 223 L C 2.535 179.307 176.870 -0.163 0.000 1.080 223 L CA 1.556 56.305 54.840 -0.151 0.000 0.754 223 L CB -0.577 41.443 42.059 -0.065 0.000 0.893 223 L HN 0.251 nan 8.230 nan 0.000 0.433 224 D N 0.039 120.346 120.400 -0.156 0.000 2.149 224 D HA -0.140 4.497 4.640 -0.004 0.000 0.201 224 D C 2.272 178.458 176.300 -0.189 0.000 0.972 224 D CA 0.867 54.787 54.000 -0.133 0.000 0.835 224 D CB 0.036 40.789 40.800 -0.079 0.000 0.966 224 D HN 0.195 nan 8.370 nan 0.000 0.476 225 L N -0.112 120.927 121.223 -0.307 0.000 2.275 225 L HA -0.062 4.275 4.340 -0.004 0.000 0.215 225 L C 1.953 178.654 176.870 -0.283 0.000 1.119 225 L CA 0.443 55.094 54.840 -0.315 0.000 0.790 225 L CB -0.129 41.669 42.059 -0.434 0.000 0.919 225 L HN 0.171 nan 8.230 nan 0.000 0.443 226 L N -0.957 120.084 121.223 -0.305 0.000 2.591 226 L HA 0.001 4.339 4.340 -0.004 0.000 0.228 226 L C 1.089 177.871 176.870 -0.146 0.000 1.133 226 L CA 0.170 54.850 54.840 -0.266 0.000 0.880 226 L CB -0.104 41.763 42.059 -0.320 0.000 1.033 226 L HN 0.110 nan 8.230 nan 0.000 0.450 227 K N 0.000 120.327 120.400 -0.122 0.000 2.780 227 K HA 0.000 4.318 4.320 -0.004 0.000 0.191 227 K CA 0.000 56.241 56.287 -0.076 0.000 0.838 227 K CB 0.000 32.462 32.500 -0.063 0.000 1.064 227 K HN 0.000 nan 8.250 nan 0.000 0.543