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 1vhq_1_A DATA FIRST_RESID 5 DATA SEQUENCE KKIGVILSGC GVYDGSEIHE AVLTLLAISR SGAQAVCFAP DKQQVDVINH DATA SEQUENCE LTGEAXTETR NVLIEAARIT RGEIRPLAQA DAAELDALIV PGGFGAAKNL DATA SEQUENCE SNFASLGSEC TVDRELKALA QAXHQAGKPL GFXXIAPAXL PKIFDFPLRL DATA SEQUENCE TIGTDIDTAE VLEEXGAEHV PCPVDDIVVD EDNKIVTTPA YXLAQNIAEA DATA SEQUENCE ASGIDKLVSR VLVLAE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 K HA 0.000 nan 4.320 nan 0.000 0.191 5 K C 0.000 176.612 176.600 0.020 0.000 0.988 5 K CA 0.000 56.297 56.287 0.017 0.000 0.838 5 K CB 0.000 32.511 32.500 0.018 0.000 1.064 6 K N 2.625 123.042 120.400 0.029 0.000 2.281 6 K HA 0.443 4.765 4.320 0.002 0.000 0.272 6 K C -0.106 176.523 176.600 0.047 0.000 1.048 6 K CA -0.727 55.582 56.287 0.036 0.000 0.898 6 K CB 0.880 33.407 32.500 0.045 0.000 1.128 6 K HN 0.407 nan 8.250 nan 0.000 0.460 7 I N 2.428 123.022 120.570 0.039 0.000 2.312 7 I HA 0.194 4.366 4.170 0.002 0.000 0.290 7 I C 0.973 177.127 176.117 0.062 0.000 1.008 7 I CA -0.680 60.647 61.300 0.045 0.000 1.226 7 I CB 0.875 38.891 38.000 0.026 0.000 1.371 7 I HN 0.479 nan 8.210 nan 0.000 0.468 8 G N 5.990 114.852 108.800 0.103 0.000 2.370 8 G HA2 0.448 4.409 3.960 0.002 0.000 0.272 8 G HA3 0.448 4.409 3.960 0.002 0.000 0.272 8 G C -0.430 174.534 174.900 0.107 0.000 1.208 8 G CA -0.179 45.029 45.100 0.180 0.000 0.856 8 G HN 0.375 nan 8.290 nan 0.000 0.500 9 V N 4.515 124.489 119.914 0.099 0.000 2.409 9 V HA 0.303 4.424 4.120 0.002 0.000 0.291 9 V C -0.375 175.763 176.094 0.073 0.000 1.020 9 V CA -0.888 61.434 62.300 0.037 0.000 0.848 9 V CB 1.435 33.255 31.823 -0.005 0.000 0.990 9 V HN 0.534 nan 8.190 nan 0.000 0.430 10 I N 6.310 126.900 120.570 0.035 0.000 2.321 10 I HA 0.493 4.664 4.170 0.002 0.000 0.291 10 I C -0.074 176.054 176.117 0.019 0.000 0.998 10 I CA -0.310 61.024 61.300 0.056 0.000 1.227 10 I CB 1.243 39.248 38.000 0.009 0.000 1.368 10 I HN 0.399 nan 8.210 nan 0.000 0.466 11 L N 4.813 126.060 121.223 0.040 0.000 2.322 11 L HA 0.520 4.861 4.340 0.002 0.000 0.269 11 L C 0.867 177.759 176.870 0.036 0.000 1.012 11 L CA -0.379 54.476 54.840 0.025 0.000 0.815 11 L CB 1.967 44.035 42.059 0.014 0.000 1.295 11 L HN 0.698 nan 8.230 nan 0.000 0.438 12 S N -1.237 114.484 115.700 0.036 0.000 2.819 12 S HA 0.636 5.108 4.470 0.002 0.000 0.249 12 S C 0.210 174.836 174.600 0.045 0.000 1.030 12 S CA 0.055 58.283 58.200 0.047 0.000 1.052 12 S CB 0.720 63.957 63.200 0.062 0.000 1.017 12 S HN 1.117 nan 8.310 nan 0.000 0.576 13 G N 0.025 108.842 108.800 0.029 0.000 2.320 13 G HA2 0.239 4.201 3.960 0.002 0.000 0.274 13 G HA3 0.239 4.201 3.960 0.002 0.000 0.274 13 G C -1.379 173.519 174.900 -0.004 0.000 1.324 13 G CA -0.217 44.895 45.100 0.020 0.000 0.957 13 G HN 0.901 nan 8.290 nan 0.000 0.481 14 C N 1.204 120.488 119.300 -0.026 0.000 2.978 14 C HA 0.903 5.364 4.460 0.002 0.000 0.274 14 C C 0.393 175.301 174.990 -0.137 0.000 1.087 14 C CA 1.169 60.147 59.018 -0.066 0.000 1.453 14 C CB -0.537 27.164 27.740 -0.066 0.000 1.838 14 C HN 2.526 nan 8.230 nan 0.000 0.470 15 G N 3.134 111.854 108.800 -0.133 0.000 2.312 15 G HA2 0.213 4.174 3.960 0.002 0.000 0.322 15 G HA3 0.213 4.174 3.960 0.002 0.000 0.322 15 G C -0.008 174.855 174.900 -0.063 0.000 1.645 15 G CA 0.008 44.972 45.100 -0.226 0.000 0.919 15 G HN 1.322 nan 8.290 nan 0.000 0.699 16 V N 1.986 121.774 119.914 -0.209 0.000 2.317 16 V HA -0.225 3.897 4.120 0.002 0.000 0.251 16 V C 2.205 177.997 176.094 -0.504 0.000 1.065 16 V CA 2.794 64.854 62.300 -0.401 0.000 1.049 16 V CB -0.615 30.779 31.823 -0.716 0.000 0.651 16 V HN 0.785 nan 8.190 nan 0.000 0.450 17 Y N 1.227 121.341 120.300 -0.310 0.000 2.519 17 Y HA 0.152 4.703 4.550 0.001 0.000 0.287 17 Y C 1.621 177.464 175.900 -0.095 0.000 1.128 17 Y CA 0.584 58.338 58.100 -0.576 0.000 1.282 17 Y CB -0.186 37.831 38.460 -0.738 0.000 1.027 17 Y HN 0.736 nan 8.280 nan 0.000 0.551 18 D N -2.433 118.076 120.400 0.182 0.000 2.651 18 D HA 0.403 5.044 4.640 0.002 0.000 0.280 18 D C 0.686 177.067 176.300 0.134 0.000 1.496 18 D CA 0.378 54.487 54.000 0.183 0.000 0.792 18 D CB 0.082 40.995 40.800 0.188 0.000 1.144 18 D HN 0.167 nan 8.370 nan 0.000 0.470 19 G N -0.847 108.018 108.800 0.108 0.000 2.529 19 G HA2 0.421 4.382 3.960 0.002 0.000 0.238 19 G HA3 0.421 4.382 3.960 0.002 0.000 0.238 19 G C -1.317 173.614 174.900 0.052 0.000 1.207 19 G CA -0.667 44.474 45.100 0.068 0.000 0.928 19 G HN 0.007 nan 8.290 nan 0.000 0.495 20 S N 0.836 116.549 115.700 0.021 0.000 2.565 20 S HA 0.414 4.886 4.470 0.002 0.000 0.274 20 S C 0.023 174.610 174.600 -0.022 0.000 1.309 20 S CA -0.395 57.815 58.200 0.017 0.000 1.043 20 S CB 1.490 64.696 63.200 0.011 0.000 0.939 20 S HN 0.447 nan 8.310 nan 0.000 0.504 21 E N 2.382 122.573 120.200 -0.015 0.000 2.498 21 E HA 0.010 4.362 4.350 0.002 0.000 0.252 21 E C 0.866 177.441 176.600 -0.041 0.000 1.025 21 E CA 0.199 56.555 56.400 -0.074 0.000 0.938 21 E CB 0.133 29.828 29.700 -0.007 0.000 0.947 21 E HN 0.570 nan 8.360 nan 0.000 0.478 22 I N 4.467 124.986 120.570 -0.086 0.000 2.179 22 I HA -0.326 3.845 4.170 0.002 0.000 0.242 22 I C 1.955 178.151 176.117 0.132 0.000 1.088 22 I CA 1.018 62.318 61.300 0.001 0.000 1.357 22 I CB -0.265 37.720 38.000 -0.025 0.000 1.051 22 I HN 0.647 nan 8.210 nan 0.000 0.409 23 H N 0.351 119.416 119.070 -0.008 0.000 2.352 23 H HA -0.165 4.392 4.556 0.003 0.000 0.299 23 H C 2.147 177.537 175.328 0.103 0.000 1.097 23 H CA 1.220 57.312 56.048 0.072 0.000 1.311 23 H CB -0.018 29.862 29.762 0.196 0.000 1.377 23 H HN 0.432 nan 8.280 nan 0.000 0.504 24 E N 0.894 121.253 120.200 0.266 0.000 2.051 24 E HA -0.165 4.186 4.350 0.002 0.000 0.192 24 E C 2.577 179.235 176.600 0.095 0.000 0.991 24 E CA 0.723 57.227 56.400 0.173 0.000 0.799 24 E CB -0.086 29.712 29.700 0.164 0.000 0.748 24 E HN 0.442 nan 8.360 nan 0.000 0.449 25 A N 1.055 123.919 122.820 0.073 0.000 1.902 25 A HA -0.151 4.170 4.320 0.002 0.000 0.217 25 A C 2.525 180.127 177.584 0.030 0.000 1.181 25 A CA 1.303 53.362 52.037 0.036 0.000 0.623 25 A CB -0.670 18.341 19.000 0.019 0.000 0.818 25 A HN 0.118 nan 8.150 nan 0.000 0.443 26 V N 0.014 119.952 119.914 0.040 0.000 2.358 26 V HA -0.215 3.907 4.120 0.002 0.000 0.246 26 V C 2.525 178.629 176.094 0.017 0.000 1.047 26 V CA 1.796 64.109 62.300 0.021 0.000 1.035 26 V CB -0.725 31.108 31.823 0.017 0.000 0.658 26 V HN 0.559 nan 8.190 nan 0.000 0.452 27 L N -0.342 120.902 121.223 0.035 0.000 2.131 27 L HA -0.161 4.181 4.340 0.002 0.000 0.210 27 L C 2.577 179.456 176.870 0.016 0.000 1.092 27 L CA 1.688 56.541 54.840 0.023 0.000 0.759 27 L CB -0.890 41.192 42.059 0.038 0.000 0.903 27 L HN 0.354 nan 8.230 nan 0.000 0.435 28 T N 0.145 114.711 114.554 0.021 0.000 2.737 28 T HA -0.116 4.235 4.350 0.002 0.000 0.265 28 T C 1.973 176.675 174.700 0.003 0.000 1.038 28 T CA 1.103 63.210 62.100 0.012 0.000 1.144 28 T CB -0.172 68.702 68.868 0.011 0.000 0.866 28 T HN 0.187 nan 8.240 nan 0.000 0.434 29 L N 0.458 121.681 121.223 0.000 0.000 2.046 29 L HA -0.064 4.278 4.340 0.002 0.000 0.208 29 L C 2.454 179.319 176.870 -0.007 0.000 1.077 29 L CA 0.777 55.612 54.840 -0.008 0.000 0.747 29 L CB -0.576 41.476 42.059 -0.012 0.000 0.896 29 L HN 0.224 nan 8.230 nan 0.000 0.432 30 L N 0.305 121.525 121.223 -0.005 0.000 2.017 30 L HA -0.160 4.181 4.340 0.002 0.000 0.208 30 L C 2.632 179.499 176.870 -0.006 0.000 1.073 30 L CA 2.117 56.952 54.840 -0.008 0.000 0.745 30 L CB -0.738 41.315 42.059 -0.009 0.000 0.894 30 L HN 0.140 nan 8.230 nan 0.000 0.432 31 A N -0.447 122.371 122.820 -0.002 0.000 1.933 31 A HA -0.163 4.159 4.320 0.002 0.000 0.218 31 A C 2.269 179.853 177.584 -0.001 0.000 1.175 31 A CA 2.022 54.058 52.037 -0.001 0.000 0.628 31 A CB -0.869 18.132 19.000 0.002 0.000 0.814 31 A HN 0.531 nan 8.150 nan 0.000 0.444 32 I N -0.836 119.734 120.570 -0.001 0.000 2.142 32 I HA -0.228 3.944 4.170 0.002 0.000 0.240 32 I C 2.878 178.993 176.117 -0.003 0.000 1.078 32 I CA 1.608 62.908 61.300 -0.000 0.000 1.343 32 I CB -0.282 37.717 38.000 -0.002 0.000 1.046 32 I HN 0.415 nan 8.210 nan 0.000 0.405 33 S N 0.650 116.346 115.700 -0.006 0.000 2.368 33 S HA -0.188 4.283 4.470 0.002 0.000 0.225 33 S C 2.215 176.811 174.600 -0.006 0.000 1.030 33 S CA 1.375 59.570 58.200 -0.008 0.000 0.999 33 S CB -0.210 62.983 63.200 -0.011 0.000 0.844 33 S HN 0.287 nan 8.310 nan 0.000 0.459 34 R N 0.440 120.937 120.500 -0.006 0.000 2.120 34 R HA 0.065 4.407 4.340 0.002 0.000 0.234 34 R C 2.015 178.313 176.300 -0.003 0.000 1.123 34 R CA 1.472 57.569 56.100 -0.005 0.000 0.975 34 R CB -0.299 29.997 30.300 -0.005 0.000 0.866 34 R HN 0.334 nan 8.270 nan 0.000 0.446 35 S N -0.475 115.224 115.700 -0.002 0.000 2.650 35 S HA 0.110 4.582 4.470 0.002 0.000 0.219 35 S C 0.949 175.549 174.600 0.000 0.000 0.960 35 S CA 0.593 58.793 58.200 -0.000 0.000 0.925 35 S CB 0.858 64.059 63.200 0.002 0.000 0.775 35 S HN 0.645 nan 8.310 nan 0.000 0.525 36 G N 1.087 109.886 108.800 -0.001 0.000 2.160 36 G HA2 -0.115 3.846 3.960 0.002 0.000 0.244 36 G HA3 -0.115 3.846 3.960 0.002 0.000 0.244 36 G C 0.027 174.927 174.900 0.001 0.000 1.022 36 G CA 0.082 45.182 45.100 -0.001 0.000 0.741 36 G HN 0.849 nan 8.290 nan 0.000 0.508 37 A N -1.152 121.669 122.820 0.001 0.000 2.346 37 A HA 0.928 5.249 4.320 0.002 0.000 0.313 37 A C -0.101 177.482 177.584 -0.001 0.000 1.140 37 A CA -0.261 51.777 52.037 0.003 0.000 0.826 37 A CB 1.464 20.467 19.000 0.006 0.000 1.332 37 A HN 0.900 nan 8.150 nan 0.000 0.457 38 Q N 0.415 120.215 119.800 0.001 0.000 2.348 38 Q HA 0.625 4.967 4.340 0.002 0.000 0.265 38 Q C -0.490 175.506 176.000 -0.007 0.000 0.998 38 Q CA -0.105 55.694 55.803 -0.005 0.000 0.831 38 Q CB 1.363 30.099 28.738 -0.004 0.000 1.251 38 Q HN 1.060 nan 8.270 nan 0.000 0.456 39 A N 3.520 126.329 122.820 -0.019 0.000 2.409 39 A HA 0.572 4.894 4.320 0.002 0.000 0.262 39 A C -0.772 176.777 177.584 -0.059 0.000 1.113 39 A CA -0.425 51.595 52.037 -0.029 0.000 0.790 39 A CB 0.592 19.570 19.000 -0.035 0.000 1.046 39 A HN 0.575 nan 8.150 nan 0.000 0.496 40 V N 3.153 123.026 119.914 -0.068 0.000 2.349 40 V HA 0.217 4.339 4.120 0.002 0.000 0.284 40 V C -0.304 175.594 176.094 -0.326 0.000 1.014 40 V CA -0.629 61.570 62.300 -0.169 0.000 0.826 40 V CB 0.604 32.398 31.823 -0.048 0.000 1.009 40 V HN 0.999 nan 8.190 nan 0.000 0.431 41 C N 5.301 124.333 119.300 -0.446 0.000 2.365 41 C HA 0.827 5.289 4.460 0.002 0.000 0.351 41 C C -0.161 174.395 174.990 -0.723 0.000 1.240 41 C CA -0.610 58.163 59.018 -0.409 0.000 2.062 41 C CB 0.143 27.762 27.740 -0.201 0.000 2.387 41 C HN 0.700 nan 8.230 nan 0.000 0.537 42 F N 0.781 120.724 119.950 -0.011 0.000 2.629 42 F HA 0.768 5.296 4.527 0.002 0.000 0.316 42 F C 0.226 176.020 175.800 -0.009 0.000 1.081 42 F CA -0.544 57.451 58.000 -0.008 0.000 0.954 42 F CB 1.434 40.430 39.000 -0.007 0.000 1.337 42 F HN 0.726 nan 8.300 nan 0.000 0.474 43 A N 1.391 124.328 122.820 0.194 0.000 2.574 43 A HA 0.810 5.131 4.320 0.002 0.000 0.297 43 A C -3.138 174.504 177.584 0.096 0.000 1.062 43 A CA -1.753 50.349 52.037 0.109 0.000 0.686 43 A CB 1.850 20.888 19.000 0.062 0.000 1.285 43 A HN 0.322 nan 8.150 nan 0.000 0.403 44 P HA 0.143 nan 4.420 nan 0.000 0.271 44 P C -0.997 176.330 177.300 0.045 0.000 1.216 44 P CA 0.304 63.433 63.100 0.049 0.000 0.771 44 P CB 0.727 32.449 31.700 0.037 0.000 0.864 45 D N 3.720 124.144 120.400 0.040 0.000 2.494 45 D HA 0.163 4.805 4.640 0.002 0.000 0.217 45 D C -0.132 176.185 176.300 0.027 0.000 1.153 45 D CA -0.094 53.926 54.000 0.034 0.000 0.954 45 D CB -0.236 40.584 40.800 0.034 0.000 1.034 45 D HN 0.348 nan 8.370 nan 0.000 0.518 46 K N 1.482 121.899 120.400 0.027 0.000 2.579 46 K HA 0.319 4.640 4.320 0.002 0.000 0.284 46 K C -0.756 175.859 176.600 0.026 0.000 0.990 46 K CA -1.082 55.220 56.287 0.024 0.000 0.880 46 K CB 1.064 33.579 32.500 0.024 0.000 1.488 46 K HN 0.086 nan 8.250 nan 0.000 0.425 47 Q N 1.485 121.299 119.800 0.024 0.000 2.332 47 Q HA 0.064 4.406 4.340 0.002 0.000 0.263 47 Q C -0.580 175.439 176.000 0.031 0.000 0.979 47 Q CA -0.050 55.768 55.803 0.025 0.000 0.885 47 Q CB 0.916 29.667 28.738 0.022 0.000 1.218 47 Q HN 0.438 nan 8.270 nan 0.000 0.405 48 Q N 1.166 120.987 119.800 0.035 0.000 2.432 48 Q HA -0.030 4.312 4.340 0.002 0.000 0.264 48 Q C 1.203 177.229 176.000 0.044 0.000 1.035 48 Q CA 0.179 56.009 55.803 0.045 0.000 0.908 48 Q CB 0.885 29.654 28.738 0.051 0.000 1.280 48 Q HN 0.762 nan 8.270 nan 0.000 0.455 49 V N -1.718 118.226 119.914 0.050 0.000 2.626 49 V HA -0.102 4.020 4.120 0.002 0.000 0.252 49 V C 0.275 176.395 176.094 0.044 0.000 1.067 49 V CA 1.698 64.024 62.300 0.044 0.000 1.081 49 V CB -0.542 31.309 31.823 0.046 0.000 0.686 49 V HN 0.919 nan 8.190 nan 0.000 0.468 50 D N -1.799 118.635 120.400 0.057 0.000 2.643 50 D HA 0.538 5.179 4.640 0.002 0.000 0.283 50 D C -1.233 175.108 176.300 0.068 0.000 1.242 50 D CA -0.620 53.413 54.000 0.055 0.000 0.863 50 D CB 1.983 42.816 40.800 0.055 0.000 1.382 50 D HN -0.016 nan 8.370 nan 0.000 0.444 51 V N 0.592 120.544 119.914 0.064 0.000 2.483 51 V HA 0.475 4.596 4.120 0.002 0.000 0.297 51 V C -0.755 175.389 176.094 0.084 0.000 1.027 51 V CA -0.700 61.648 62.300 0.080 0.000 0.855 51 V CB 1.431 33.290 31.823 0.060 0.000 0.995 51 V HN 0.513 nan 8.190 nan 0.000 0.424 52 I N 3.941 124.590 120.570 0.131 0.000 2.433 52 I HA 0.381 4.552 4.170 0.002 0.000 0.292 52 I C 0.112 176.338 176.117 0.182 0.000 1.001 52 I CA -0.657 60.694 61.300 0.086 0.000 1.119 52 I CB 1.878 39.874 38.000 -0.008 0.000 1.289 52 I HN 0.604 nan 8.210 nan 0.000 0.438 53 N N 4.978 123.733 118.700 0.092 0.000 2.405 53 N HA -0.000 4.741 4.740 0.002 0.000 0.260 53 N C 0.625 176.220 175.510 0.142 0.000 1.152 53 N CA 0.292 53.418 53.050 0.128 0.000 0.948 53 N CB 0.349 38.868 38.487 0.053 0.000 1.111 53 N HN 0.357 nan 8.380 nan 0.000 0.485 54 H N 2.419 121.550 119.070 0.103 0.000 2.555 54 H HA 0.037 4.592 4.556 -0.001 0.000 0.269 54 H C 1.302 176.705 175.328 0.125 0.000 0.988 54 H CA 0.391 56.552 56.048 0.189 0.000 1.178 54 H CB 0.429 30.218 29.762 0.045 0.000 1.373 54 H HN 0.466 nan 8.280 nan 0.000 0.588 55 L N 0.106 121.421 121.223 0.153 0.000 2.127 55 L HA -0.031 4.311 4.340 0.002 0.000 0.203 55 L C 2.183 179.079 176.870 0.044 0.000 1.080 55 L CA 1.828 56.719 54.840 0.084 0.000 0.768 55 L CB -0.333 41.760 42.059 0.057 0.000 0.924 55 L HN 0.371 nan 8.230 nan 0.000 0.444 56 T N -5.251 109.314 114.554 0.019 0.000 2.990 56 T HA 0.330 4.681 4.350 0.002 0.000 0.250 56 T C 1.474 176.123 174.700 -0.084 0.000 1.041 56 T CA 0.405 62.492 62.100 -0.023 0.000 1.010 56 T CB 0.344 69.202 68.868 -0.018 0.000 1.003 56 T HN 0.484 nan 8.240 nan 0.000 0.499 57 G N 1.457 110.170 108.800 -0.145 0.000 2.179 57 G HA2 -0.227 3.734 3.960 0.002 0.000 0.260 57 G HA3 -0.227 3.734 3.960 0.002 0.000 0.260 57 G C -0.200 174.565 174.900 -0.225 0.000 0.977 57 G CA 0.173 45.074 45.100 -0.332 0.000 0.641 57 G HN 0.676 nan 8.290 nan 0.000 0.533 58 E N 0.650 120.781 120.200 -0.116 0.000 2.343 58 E HA 0.581 4.932 4.350 0.002 0.000 0.269 58 E C 0.956 177.526 176.600 -0.050 0.000 1.047 58 E CA -0.056 56.300 56.400 -0.074 0.000 0.874 58 E CB 1.197 30.872 29.700 -0.041 0.000 1.033 58 E HN 0.564 nan 8.360 nan 0.000 0.409 62 E N -0.001 120.209 120.200 0.017 0.000 2.433 62 E HA 0.746 5.098 4.350 0.002 0.000 0.278 62 E C -1.113 175.499 176.600 0.020 0.000 0.976 62 E CA -1.248 55.162 56.400 0.017 0.000 0.793 62 E CB 1.695 31.405 29.700 0.017 0.000 1.311 62 E HN 0.317 nan 8.360 nan 0.000 0.460 63 T N -0.621 113.944 114.554 0.018 0.000 2.893 63 T HA 0.758 5.110 4.350 0.002 0.000 0.291 63 T C -0.379 174.333 174.700 0.020 0.000 1.028 63 T CA -0.972 61.140 62.100 0.021 0.000 0.995 63 T CB 1.737 70.615 68.868 0.017 0.000 1.051 63 T HN 0.546 nan 8.240 nan 0.000 0.470 64 R N 1.148 121.662 120.500 0.023 0.000 2.808 64 R HA 0.475 4.816 4.340 0.002 0.000 0.272 64 R C -0.883 175.430 176.300 0.022 0.000 0.995 64 R CA -0.976 55.136 56.100 0.020 0.000 0.917 64 R CB 1.848 32.162 30.300 0.022 0.000 1.217 64 R HN 0.747 nan 8.270 nan 0.000 0.471 65 N N 1.344 120.055 118.700 0.018 0.000 2.434 65 N HA 0.053 4.795 4.740 0.002 0.000 0.272 65 N C 0.852 176.374 175.510 0.021 0.000 1.040 65 N CA 0.013 53.075 53.050 0.020 0.000 0.956 65 N CB 1.739 40.236 38.487 0.016 0.000 1.108 65 N HN 0.289 nan 8.380 nan 0.000 0.481 66 V N 4.163 124.093 119.914 0.027 0.000 2.282 66 V HA -0.264 3.858 4.120 0.002 0.000 0.249 66 V C 2.323 178.432 176.094 0.025 0.000 1.057 66 V CA 1.598 63.916 62.300 0.030 0.000 1.032 66 V CB -0.550 31.295 31.823 0.037 0.000 0.645 66 V HN 0.648 nan 8.190 nan 0.000 0.447 67 L N -0.306 120.933 121.223 0.026 0.000 2.027 67 L HA -0.086 4.256 4.340 0.002 0.000 0.206 67 L C 2.156 179.033 176.870 0.012 0.000 1.074 67 L CA 1.805 56.660 54.840 0.024 0.000 0.745 67 L CB -0.477 41.601 42.059 0.031 0.000 0.898 67 L HN 0.226 nan 8.230 nan 0.000 0.433 68 I N -0.419 120.157 120.570 0.010 0.000 2.286 68 I HA -0.227 3.944 4.170 0.002 0.000 0.248 68 I C 2.278 178.393 176.117 -0.003 0.000 1.115 68 I CA 0.968 62.269 61.300 0.003 0.000 1.392 68 I CB -0.410 37.593 38.000 0.004 0.000 1.065 68 I HN 0.324 nan 8.210 nan 0.000 0.418 69 E N 0.908 121.107 120.200 -0.001 0.000 2.107 69 E HA -0.079 4.273 4.350 0.002 0.000 0.191 69 E C 2.288 178.879 176.600 -0.014 0.000 0.982 69 E CA 1.207 57.601 56.400 -0.009 0.000 0.809 69 E CB -0.265 29.431 29.700 -0.006 0.000 0.756 69 E HN 0.454 nan 8.360 nan 0.000 0.459 70 A N 1.251 124.067 122.820 -0.006 0.000 2.121 70 A HA 0.044 4.366 4.320 0.002 0.000 0.218 70 A C 2.271 179.844 177.584 -0.019 0.000 1.154 70 A CA 1.330 53.361 52.037 -0.010 0.000 0.679 70 A CB -0.321 18.681 19.000 0.003 0.000 0.795 70 A HN 0.211 nan 8.150 nan 0.000 0.458 71 A N -0.187 122.622 122.820 -0.018 0.000 2.121 71 A HA -0.067 4.255 4.320 0.002 0.000 0.218 71 A C 2.134 179.702 177.584 -0.027 0.000 1.154 71 A CA 1.137 53.160 52.037 -0.025 0.000 0.679 71 A CB -0.364 18.625 19.000 -0.020 0.000 0.795 71 A HN 0.556 nan 8.150 nan 0.000 0.458 72 R N -0.534 119.950 120.500 -0.026 0.000 2.075 72 R HA 0.030 4.371 4.340 0.002 0.000 0.232 72 R C 1.763 178.045 176.300 -0.030 0.000 1.126 72 R CA 1.514 57.596 56.100 -0.029 0.000 0.963 72 R CB -0.355 29.924 30.300 -0.035 0.000 0.858 72 R HN 0.549 nan 8.270 nan 0.000 0.435 73 I N 0.301 120.853 120.570 -0.030 0.000 2.394 73 I HA -0.182 3.989 4.170 0.002 0.000 0.251 73 I C 1.771 177.871 176.117 -0.029 0.000 1.136 73 I CA 1.378 62.662 61.300 -0.027 0.000 1.425 73 I CB -0.170 37.816 38.000 -0.024 0.000 1.079 73 I HN 0.279 nan 8.210 nan 0.000 0.425 74 T N -2.612 111.921 114.554 -0.035 0.000 3.145 74 T HA 0.242 4.593 4.350 0.002 0.000 0.255 74 T C 0.833 175.508 174.700 -0.041 0.000 1.039 74 T CA -0.479 61.596 62.100 -0.043 0.000 0.928 74 T CB -0.044 68.789 68.868 -0.059 0.000 1.029 74 T HN 0.243 nan 8.240 nan 0.000 0.554 75 R N 0.536 121.016 120.500 -0.033 0.000 3.516 75 R HA -0.192 4.149 4.340 0.002 0.000 0.271 75 R C 1.344 177.625 176.300 -0.032 0.000 1.098 75 R CA 0.479 56.561 56.100 -0.030 0.000 0.732 75 R CB -2.185 28.098 30.300 -0.028 0.000 1.152 75 R HN 0.897 nan 8.270 nan 0.000 0.455 76 G N -0.467 108.313 108.800 -0.034 0.000 2.205 76 G HA2 -0.351 3.611 3.960 0.002 0.000 0.261 76 G HA3 -0.351 3.611 3.960 0.002 0.000 0.261 76 G C -0.002 174.871 174.900 -0.045 0.000 0.980 76 G CA 0.467 45.547 45.100 -0.034 0.000 0.632 76 G HN 0.530 nan 8.290 nan 0.000 0.533 77 E N 0.297 120.463 120.200 -0.057 0.000 1.892 77 E HA 0.607 4.958 4.350 0.002 0.000 0.271 77 E C 0.012 176.542 176.600 -0.117 0.000 1.146 77 E CA 0.014 56.367 56.400 -0.078 0.000 1.096 77 E CB 0.429 30.086 29.700 -0.073 0.000 1.155 77 E HN 0.561 nan 8.360 nan 0.000 0.458 78 I N 0.467 120.966 120.570 -0.118 0.000 2.908 78 I HA 0.368 4.539 4.170 0.002 0.000 0.300 78 I C -1.411 174.635 176.117 -0.117 0.000 1.385 78 I CA -0.709 60.495 61.300 -0.160 0.000 1.004 78 I CB 1.776 39.718 38.000 -0.097 0.000 1.309 78 I HN 0.167 nan 8.210 nan 0.000 0.449 79 R N 4.759 125.179 120.500 -0.133 0.000 2.888 79 R HA 0.597 4.939 4.340 0.002 0.000 0.266 79 R C -2.727 173.681 176.300 0.179 0.000 1.020 79 R CA -1.797 54.326 56.100 0.037 0.000 0.963 79 R CB 1.894 32.256 30.300 0.103 0.000 1.197 79 R HN 0.276 nan 8.270 nan 0.000 0.481 80 P HA -0.056 nan 4.420 nan 0.000 0.267 80 P C 0.334 177.766 177.300 0.220 0.000 1.200 80 P CA -0.069 63.121 63.100 0.150 0.000 0.772 80 P CB 0.518 32.272 31.700 0.091 0.000 0.855 81 L N 3.850 125.156 121.223 0.137 0.000 2.191 81 L HA -0.141 4.201 4.340 0.002 0.000 0.212 81 L C 2.072 178.890 176.870 -0.086 0.000 1.103 81 L CA 1.965 56.818 54.840 0.021 0.000 0.769 81 L CB -1.503 40.563 42.059 0.013 0.000 0.908 81 L HN 0.419 nan 8.230 nan 0.000 0.438 82 A N -1.175 121.634 122.820 -0.018 0.000 2.024 82 A HA -0.247 4.075 4.320 0.002 0.000 0.220 82 A C 2.125 179.681 177.584 -0.048 0.000 1.164 82 A CA 1.759 53.776 52.037 -0.034 0.000 0.643 82 A CB -0.491 18.508 19.000 -0.002 0.000 0.806 82 A HN 0.682 nan 8.150 nan 0.000 0.451 83 Q N -0.538 119.254 119.800 -0.013 0.000 2.444 83 Q HA 0.302 4.644 4.340 0.002 0.000 0.206 83 Q C 0.640 176.584 176.000 -0.092 0.000 0.948 83 Q CA 0.110 55.925 55.803 0.019 0.000 0.946 83 Q CB -0.083 28.740 28.738 0.142 0.000 1.027 83 Q HN 0.623 nan 8.270 nan 0.000 0.513 84 A N 1.695 124.239 122.820 -0.460 0.000 2.454 84 A HA 0.126 4.447 4.320 0.002 0.000 0.260 84 A C -0.590 176.786 177.584 -0.347 0.000 1.106 84 A CA -0.176 51.332 52.037 -0.882 0.000 0.780 84 A CB 0.300 18.364 19.000 -1.561 0.000 1.044 84 A HN 0.037 nan 8.150 nan 0.000 0.498 85 D N 2.324 122.609 120.400 -0.191 0.000 2.471 85 D HA 0.532 5.173 4.640 0.002 0.000 0.245 85 D C 0.947 177.222 176.300 -0.042 0.000 1.116 85 D CA 0.210 54.163 54.000 -0.077 0.000 0.853 85 D CB 1.462 42.252 40.800 -0.017 0.000 1.123 85 D HN 0.438 nan 8.370 nan 0.000 0.540 86 A N 3.779 126.577 122.820 -0.035 0.000 1.958 86 A HA -0.136 4.185 4.320 0.002 0.000 0.221 86 A C 2.053 179.649 177.584 0.019 0.000 1.178 86 A CA 2.102 54.139 52.037 0.000 0.000 0.642 86 A CB -0.644 18.365 19.000 0.016 0.000 0.816 86 A HN 0.668 nan 8.150 nan 0.000 0.453 87 A N -0.608 122.222 122.820 0.016 0.000 2.125 87 A HA -0.103 4.219 4.320 0.002 0.000 0.219 87 A C 1.662 179.263 177.584 0.028 0.000 1.156 87 A CA 1.421 53.470 52.037 0.021 0.000 0.671 87 A CB -0.352 18.658 19.000 0.017 0.000 0.794 87 A HN 0.674 nan 8.150 nan 0.000 0.459 88 E N -0.982 119.240 120.200 0.036 0.000 2.476 88 E HA 0.314 4.665 4.350 0.002 0.000 0.196 88 E C -0.622 176.017 176.600 0.065 0.000 1.029 88 E CA -0.177 56.254 56.400 0.051 0.000 0.896 88 E CB 0.236 29.976 29.700 0.067 0.000 1.012 88 E HN 0.500 nan 8.360 nan 0.000 0.475 89 L N 0.406 121.664 121.223 0.060 0.000 2.354 89 L HA 0.321 4.662 4.340 0.002 0.000 0.264 89 L C 0.416 177.319 176.870 0.055 0.000 1.008 89 L CA -0.641 54.241 54.840 0.070 0.000 0.819 89 L CB 1.990 44.099 42.059 0.083 0.000 1.339 89 L HN -0.100 nan 8.230 nan 0.000 0.420 90 D N 0.927 121.358 120.400 0.052 0.000 2.392 90 D HA 0.313 4.955 4.640 0.002 0.000 0.206 90 D C 0.178 176.507 176.300 0.049 0.000 1.046 90 D CA 0.488 54.514 54.000 0.043 0.000 0.865 90 D CB 1.630 42.451 40.800 0.034 0.000 0.969 90 D HN 0.530 nan 8.370 nan 0.000 0.509 91 A N 0.328 123.183 122.820 0.058 0.000 2.566 91 A HA 0.579 4.900 4.320 0.002 0.000 0.290 91 A C -2.251 175.373 177.584 0.067 0.000 1.071 91 A CA -0.613 51.462 52.037 0.063 0.000 0.658 91 A CB 1.350 20.381 19.000 0.052 0.000 1.285 91 A HN 0.035 nan 8.150 nan 0.000 0.427 92 L N 0.556 121.820 121.223 0.068 0.000 2.431 92 L HA 0.852 5.193 4.340 0.002 0.000 0.266 92 L C -1.568 175.293 176.870 -0.014 0.000 0.978 92 L CA -0.235 54.630 54.840 0.041 0.000 0.822 92 L CB 1.562 43.656 42.059 0.058 0.000 1.310 92 L HN 0.642 nan 8.230 nan 0.000 0.409 93 I N 5.060 125.594 120.570 -0.060 0.000 2.533 93 I HA 0.485 4.656 4.170 0.002 0.000 0.290 93 I C -1.063 174.929 176.117 -0.208 0.000 1.056 93 I CA -0.968 60.260 61.300 -0.121 0.000 1.057 93 I CB 2.307 40.279 38.000 -0.045 0.000 1.240 93 I HN 0.230 nan 8.210 nan 0.000 0.423 94 V N 7.245 126.931 119.914 -0.380 0.000 2.304 94 V HA 0.307 4.428 4.120 0.002 0.000 0.278 94 V C -2.189 173.805 176.094 -0.166 0.000 1.018 94 V CA -1.640 60.448 62.300 -0.354 0.000 0.814 94 V CB 1.113 32.508 31.823 -0.714 0.000 1.021 94 V HN 0.553 nan 8.190 nan 0.000 0.440 95 P HA 0.215 nan 4.420 nan 0.000 0.270 95 P C 0.629 177.946 177.300 0.029 0.000 1.223 95 P CA 0.331 63.431 63.100 0.000 0.000 0.785 95 P CB 0.763 32.471 31.700 0.014 0.000 0.923 96 G N -0.377 108.467 108.800 0.074 0.000 2.783 96 G HA2 0.565 4.526 3.960 0.002 0.000 0.182 96 G HA3 0.565 4.526 3.960 0.002 0.000 0.182 96 G C 0.048 175.016 174.900 0.113 0.000 1.516 96 G CA -0.247 44.917 45.100 0.107 0.000 1.079 96 G HN 0.854 nan 8.290 nan 0.000 0.573 97 G N -2.963 105.936 108.800 0.165 0.000 2.629 97 G HA2 0.045 4.007 3.960 0.002 0.000 0.686 97 G HA3 0.045 4.007 3.960 0.002 0.000 0.686 97 G C 0.123 175.224 174.900 0.336 0.000 1.232 97 G CA -0.045 45.157 45.100 0.171 0.000 0.803 97 G HN 0.516 nan 8.290 nan 0.000 0.638 98 F N 1.563 121.560 119.950 0.079 0.000 2.333 98 F HA 0.043 4.571 4.527 0.002 0.000 0.300 98 F C 2.783 178.641 175.800 0.097 0.000 1.083 98 F CA 1.610 59.674 58.000 0.106 0.000 1.395 98 F CB -1.079 37.998 39.000 0.130 0.000 1.056 98 F HN 0.729 nan 8.300 nan 0.000 0.529 99 G N -0.004 108.951 108.800 0.258 0.000 2.450 99 G HA2 -0.212 3.750 3.960 0.002 0.000 0.220 99 G HA3 -0.212 3.750 3.960 0.002 0.000 0.220 99 G C 1.953 176.939 174.900 0.143 0.000 1.130 99 G CA 0.943 46.143 45.100 0.166 0.000 0.760 99 G HN 0.437 nan 8.290 nan 0.000 0.557 100 A N 0.783 123.691 122.820 0.146 0.000 1.972 100 A HA 0.308 4.629 4.320 0.002 0.000 0.219 100 A C 2.571 180.233 177.584 0.130 0.000 1.169 100 A CA 2.120 54.230 52.037 0.122 0.000 0.635 100 A CB -0.401 18.669 19.000 0.116 0.000 0.810 100 A HN 0.840 nan 8.150 nan 0.000 0.446 101 A N -1.849 121.067 122.820 0.160 0.000 2.275 101 A HA 0.281 4.603 4.320 0.002 0.000 0.212 101 A C 1.772 179.448 177.584 0.153 0.000 1.201 101 A CA 0.930 53.081 52.037 0.190 0.000 0.843 101 A CB 0.051 19.183 19.000 0.221 0.000 0.873 101 A HN 0.480 nan 8.150 nan 0.000 0.492 102 K N -1.422 119.060 120.400 0.136 0.000 2.485 102 K HA 0.142 4.463 4.320 0.002 0.000 0.200 102 K C 0.729 177.382 176.600 0.089 0.000 1.352 102 K CA 0.313 56.665 56.287 0.108 0.000 0.953 102 K CB 0.307 32.884 32.500 0.130 0.000 1.387 102 K HN 0.224 nan 8.250 nan 0.000 0.512 103 N N 0.543 119.297 118.700 0.090 0.000 2.407 103 N HA 0.114 4.856 4.740 0.002 0.000 0.182 103 N C 1.516 177.064 175.510 0.063 0.000 1.079 103 N CA 0.572 53.665 53.050 0.071 0.000 0.882 103 N CB 0.630 39.158 38.487 0.069 0.000 1.106 103 N HN 0.042 nan 8.380 nan 0.000 0.461 104 L N 0.317 121.584 121.223 0.072 0.000 2.477 104 L HA 0.198 4.539 4.340 0.002 0.000 0.220 104 L C 0.609 177.517 176.870 0.064 0.000 1.106 104 L CA 0.165 55.043 54.840 0.064 0.000 0.851 104 L CB 0.023 42.124 42.059 0.069 0.000 0.994 104 L HN 0.075 nan 8.230 nan 0.000 0.462 105 S N -1.168 114.578 115.700 0.077 0.000 2.672 105 S HA 0.280 4.751 4.470 0.002 0.000 0.271 105 S C -0.706 173.950 174.600 0.093 0.000 1.171 105 S CA -0.694 57.556 58.200 0.082 0.000 0.817 105 S CB 1.242 64.504 63.200 0.103 0.000 1.150 105 S HN 0.158 nan 8.310 nan 0.000 0.478 106 N N -0.081 118.675 118.700 0.092 0.000 2.401 106 N HA 0.218 4.960 4.740 0.002 0.000 0.264 106 N C 0.252 175.810 175.510 0.079 0.000 1.238 106 N CA -0.716 52.376 53.050 0.069 0.000 0.889 106 N CB -0.460 38.045 38.487 0.031 0.000 1.196 106 N HN 0.489 nan 8.380 nan 0.000 0.511 107 F N 1.790 121.734 119.950 -0.011 0.000 2.154 107 F HA -0.114 4.414 4.527 0.002 0.000 0.301 107 F C 2.137 177.913 175.800 -0.040 0.000 1.087 107 F CA 1.494 59.479 58.000 -0.024 0.000 1.274 107 F CB -0.212 38.776 39.000 -0.020 0.000 1.009 107 F HN 0.237 nan 8.300 nan 0.000 0.485 108 A N -0.376 122.425 122.820 -0.031 0.000 1.908 108 A HA -0.230 4.092 4.320 0.002 0.000 0.218 108 A C 2.318 179.782 177.584 -0.200 0.000 1.181 108 A CA 2.477 54.431 52.037 -0.138 0.000 0.627 108 A CB -1.241 17.737 19.000 -0.036 0.000 0.818 108 A HN 0.514 nan 8.150 nan 0.000 0.445 109 S N -1.635 113.983 115.700 -0.136 0.000 2.492 109 S HA 0.289 4.761 4.470 0.002 0.000 0.218 109 S C 1.351 175.866 174.600 -0.141 0.000 1.016 109 S CA 0.605 58.734 58.200 -0.119 0.000 0.916 109 S CB -0.102 63.061 63.200 -0.061 0.000 0.791 109 S HN 0.384 nan 8.310 nan 0.000 0.513 110 L N 0.673 121.798 121.223 -0.163 0.000 2.781 110 L HA 0.386 4.727 4.340 0.002 0.000 0.245 110 L C 1.750 178.493 176.870 -0.211 0.000 1.118 110 L CA 0.190 54.945 54.840 -0.142 0.000 0.918 110 L CB -0.500 41.520 42.059 -0.066 0.000 1.246 110 L HN 0.534 nan 8.230 nan 0.000 0.526 111 G N 1.785 110.314 108.800 -0.452 0.000 2.651 111 G HA2 -0.473 3.489 3.960 0.002 0.000 0.315 111 G HA3 -0.473 3.489 3.960 0.002 0.000 0.315 111 G C 1.052 175.884 174.900 -0.113 0.000 1.258 111 G CA 0.991 45.726 45.100 -0.609 0.000 1.002 111 G HN 0.429 nan 8.290 nan 0.000 0.551 112 S N 0.073 115.761 115.700 -0.020 0.000 2.500 112 S HA 0.018 4.490 4.470 0.002 0.000 0.239 112 S C 1.458 176.077 174.600 0.031 0.000 0.989 112 S CA 2.142 60.378 58.200 0.060 0.000 0.951 112 S CB 0.041 63.262 63.200 0.035 0.000 0.759 112 S HN 0.562 nan 8.310 nan 0.000 0.523 113 E N 1.190 121.388 120.200 -0.003 0.000 2.465 113 E HA 0.195 4.547 4.350 0.002 0.000 0.195 113 E C 1.017 177.620 176.600 0.005 0.000 1.028 113 E CA -0.069 56.329 56.400 -0.004 0.000 0.899 113 E CB -0.399 29.290 29.700 -0.020 0.000 1.032 113 E HN 0.784 nan 8.360 nan 0.000 0.468 114 C N 0.943 120.262 119.300 0.032 0.000 2.705 114 C HA 0.635 5.096 4.460 0.002 0.000 0.365 114 C C 0.955 175.968 174.990 0.039 0.000 1.353 114 C CA -0.484 58.563 59.018 0.049 0.000 2.339 114 C CB 0.238 28.056 27.740 0.130 0.000 2.576 114 C HN 0.347 nan 8.230 nan 0.000 0.716 115 T N -0.518 114.055 114.554 0.033 0.000 2.907 115 T HA 0.658 5.010 4.350 0.002 0.000 0.292 115 T C -0.774 173.938 174.700 0.020 0.000 1.043 115 T CA -0.658 61.450 62.100 0.013 0.000 1.003 115 T CB 1.194 70.063 68.868 0.001 0.000 1.084 115 T HN 0.880 nan 8.240 nan 0.000 0.483 116 V N 2.264 122.176 119.914 -0.002 0.000 2.612 116 V HA 0.341 4.463 4.120 0.002 0.000 0.301 116 V C 0.640 176.733 176.094 -0.003 0.000 1.046 116 V CA -0.911 61.389 62.300 0.001 0.000 0.946 116 V CB 1.550 33.356 31.823 -0.028 0.000 1.003 116 V HN 1.111 nan 8.190 nan 0.000 0.459 117 D N 3.206 123.613 120.400 0.011 0.000 2.648 117 D HA -0.074 4.567 4.640 0.002 0.000 0.229 117 D C 1.237 177.531 176.300 -0.011 0.000 1.119 117 D CA 0.348 54.352 54.000 0.006 0.000 0.850 117 D CB 0.687 41.496 40.800 0.016 0.000 1.169 117 D HN 0.478 nan 8.370 nan 0.000 0.489 118 R N 2.862 123.354 120.500 -0.014 0.000 2.081 118 R HA -0.159 4.183 4.340 0.002 0.000 0.235 118 R C 2.016 178.298 176.300 -0.030 0.000 1.131 118 R CA 1.496 57.582 56.100 -0.024 0.000 0.960 118 R CB 0.044 30.333 30.300 -0.018 0.000 0.856 118 R HN 0.640 nan 8.270 nan 0.000 0.436 119 E N 0.519 120.703 120.200 -0.027 0.000 2.047 119 E HA -0.205 4.146 4.350 0.002 0.000 0.191 119 E C 1.973 178.545 176.600 -0.046 0.000 0.987 119 E CA 0.922 57.298 56.400 -0.038 0.000 0.799 119 E CB -0.160 29.517 29.700 -0.039 0.000 0.752 119 E HN 0.099 nan 8.360 nan 0.000 0.449 120 L N 1.990 123.195 121.223 -0.030 0.000 2.012 120 L HA -0.212 4.130 4.340 0.002 0.000 0.210 120 L C 2.298 179.151 176.870 -0.028 0.000 1.073 120 L CA 1.965 56.793 54.840 -0.020 0.000 0.748 120 L CB -0.396 41.668 42.059 0.010 0.000 0.891 120 L HN -0.072 nan 8.230 nan 0.000 0.431 121 K N -0.650 119.719 120.400 -0.051 0.000 2.032 121 K HA -0.190 4.131 4.320 0.002 0.000 0.209 121 K C 1.988 178.524 176.600 -0.106 0.000 1.048 121 K CA 1.597 57.818 56.287 -0.109 0.000 0.927 121 K CB -0.340 32.088 32.500 -0.120 0.000 0.712 121 K HN 0.441 nan 8.250 nan 0.000 0.441 122 A N 1.085 123.866 122.820 -0.066 0.000 1.902 122 A HA -0.143 4.179 4.320 0.002 0.000 0.217 122 A C 2.085 179.653 177.584 -0.027 0.000 1.181 122 A CA 1.493 53.502 52.037 -0.045 0.000 0.623 122 A CB -0.644 18.334 19.000 -0.036 0.000 0.818 122 A HN 0.420 nan 8.150 nan 0.000 0.443 123 L N -0.401 120.801 121.223 -0.034 0.000 2.056 123 L HA -0.005 4.336 4.340 0.002 0.000 0.207 123 L C 2.648 179.538 176.870 0.033 0.000 1.078 123 L CA 2.079 56.904 54.840 -0.024 0.000 0.749 123 L CB -0.658 41.357 42.059 -0.074 0.000 0.901 123 L HN 0.327 nan 8.230 nan 0.000 0.433 124 A N -1.081 121.763 122.820 0.040 0.000 1.877 124 A HA -0.255 4.066 4.320 0.002 0.000 0.216 124 A C 2.222 179.917 177.584 0.184 0.000 1.186 124 A CA 1.833 53.948 52.037 0.130 0.000 0.620 124 A CB -0.625 18.430 19.000 0.090 0.000 0.822 124 A HN 0.639 nan 8.150 nan 0.000 0.443 125 Q N -0.313 119.509 119.800 0.037 0.000 2.124 125 Q HA 0.015 4.356 4.340 0.002 0.000 0.202 125 Q C 1.443 177.582 176.000 0.233 0.000 0.977 125 Q CA 0.605 56.500 55.803 0.153 0.000 0.850 125 Q CB -0.455 28.291 28.738 0.015 0.000 0.901 125 Q HN 0.702 nan 8.270 nan 0.000 0.429 129 Q N 1.072 120.972 119.800 0.167 0.000 2.181 129 Q HA 0.049 4.391 4.340 0.002 0.000 0.205 129 Q C 1.816 177.806 176.000 -0.018 0.000 0.980 129 Q CA 1.397 57.234 55.803 0.058 0.000 0.862 129 Q CB -0.128 28.684 28.738 0.123 0.000 0.905 129 Q HN 0.496 nan 8.270 nan 0.000 0.429 130 A N -0.325 122.498 122.820 0.005 0.000 2.251 130 A HA 0.333 4.654 4.320 0.002 0.000 0.209 130 A C 1.335 178.900 177.584 -0.032 0.000 1.187 130 A CA 0.757 52.791 52.037 -0.006 0.000 0.823 130 A CB -0.158 18.855 19.000 0.021 0.000 0.846 130 A HN 0.391 nan 8.150 nan 0.000 0.486 131 G N -0.138 108.615 108.800 -0.079 0.000 2.198 131 G HA2 -0.265 3.697 3.960 0.002 0.000 0.257 131 G HA3 -0.265 3.697 3.960 0.002 0.000 0.257 131 G C -0.021 174.862 174.900 -0.027 0.000 1.042 131 G CA 0.627 45.673 45.100 -0.090 0.000 0.791 131 G HN 0.608 nan 8.290 nan 0.000 0.502 132 K N 1.057 121.465 120.400 0.013 0.000 2.138 132 K HA 0.535 4.857 4.320 0.002 0.000 0.263 132 K C -2.113 174.533 176.600 0.077 0.000 0.965 132 K CA -1.931 54.383 56.287 0.045 0.000 0.868 132 K CB 2.118 34.652 32.500 0.057 0.000 1.083 132 K HN 0.103 nan 8.250 nan 0.000 0.443 133 P HA 0.184 nan 4.420 nan 0.000 0.277 133 P C -0.923 176.457 177.300 0.134 0.000 1.240 133 P CA -0.246 62.910 63.100 0.094 0.000 0.798 133 P CB 0.863 32.603 31.700 0.067 0.000 0.979 134 L N 1.125 122.457 121.223 0.182 0.000 2.362 134 L HA 0.736 5.077 4.340 0.002 0.000 0.271 134 L C 0.593 177.625 176.870 0.270 0.000 1.002 134 L CA -0.739 54.260 54.840 0.265 0.000 0.818 134 L CB 2.425 44.761 42.059 0.462 0.000 1.298 134 L HN 0.476 nan 8.230 nan 0.000 0.420 135 G N 1.604 110.529 108.800 0.208 0.000 2.683 135 G HA2 0.702 4.664 3.960 0.002 0.000 0.299 135 G HA3 0.702 4.664 3.960 0.002 0.000 0.299 135 G C -1.472 173.504 174.900 0.127 0.000 1.432 135 G CA -0.113 45.098 45.100 0.185 0.000 0.978 135 G HN 0.224 nan 8.290 nan 0.000 0.513 140 A N 1.573 124.447 122.820 0.089 0.000 1.940 140 A HA 0.020 4.342 4.320 0.002 0.000 0.219 140 A C -0.358 177.332 177.584 0.177 0.000 1.176 140 A CA 2.141 54.284 52.037 0.176 0.000 0.631 140 A CB -1.791 17.360 19.000 0.252 0.000 0.814 140 A HN 0.408 nan 8.150 nan 0.000 0.446 141 P HA -0.002 nan 4.420 nan 0.000 0.223 141 P C 0.869 178.050 177.300 -0.198 0.000 1.144 141 P CA 1.175 64.229 63.100 -0.076 0.000 0.783 141 P CB -0.213 31.475 31.700 -0.020 0.000 0.771 145 P HA -0.115 nan 4.420 nan 0.000 0.221 145 P C 1.043 178.263 177.300 -0.134 0.000 1.145 145 P CA 1.374 64.396 63.100 -0.130 0.000 0.795 145 P CB 0.116 31.767 31.700 -0.080 0.000 0.775 146 K N -1.685 118.632 120.400 -0.137 0.000 2.404 146 K HA 0.119 4.441 4.320 0.002 0.000 0.194 146 K C 1.426 177.906 176.600 -0.200 0.000 1.023 146 K CA 0.276 56.489 56.287 -0.124 0.000 1.094 146 K CB -0.023 32.439 32.500 -0.062 0.000 0.841 146 K HN 0.010 nan 8.250 nan 0.000 0.523 147 I N -0.374 120.002 120.570 -0.324 0.000 2.729 147 I HA 0.089 4.261 4.170 0.002 0.000 0.256 147 I C 0.124 175.781 176.117 -0.767 0.000 1.115 147 I CA 0.627 61.587 61.300 -0.568 0.000 1.446 147 I CB -0.165 37.365 38.000 -0.783 0.000 1.176 147 I HN -0.133 nan 8.210 nan 0.000 0.446 148 F N 2.176 121.898 119.950 -0.379 0.000 2.443 148 F HA 0.251 4.779 4.527 0.003 0.000 0.335 148 F C 0.661 176.124 175.800 -0.562 0.000 1.104 148 F CA -1.495 56.130 58.000 -0.625 0.000 1.013 148 F CB 0.714 39.032 39.000 -1.137 0.000 1.136 148 F HN 0.029 nan 8.300 nan 0.000 0.470 149 D N 2.251 122.535 120.400 -0.193 0.000 2.881 149 D HA 0.157 4.799 4.640 0.002 0.000 0.240 149 D C -0.764 175.589 176.300 0.089 0.000 1.249 149 D CA -0.077 53.899 54.000 -0.041 0.000 0.839 149 D CB -0.885 39.950 40.800 0.059 0.000 1.042 149 D HN 0.211 nan 8.370 nan 0.000 0.475 150 F N -2.972 117.004 119.950 0.042 0.000 2.641 150 F HA 0.627 5.156 4.527 0.003 0.000 0.308 150 F C -2.987 172.812 175.800 -0.002 0.000 1.105 150 F CA -2.775 55.233 58.000 0.014 0.000 0.964 150 F CB 0.121 39.124 39.000 0.005 0.000 1.294 150 F HN -0.351 nan 8.300 nan 0.000 0.442 151 P HA 0.342 nan 4.420 nan 0.000 0.266 151 P C -1.038 176.322 177.300 0.101 0.000 1.195 151 P CA 0.070 63.219 63.100 0.082 0.000 0.768 151 P CB 1.155 32.901 31.700 0.077 0.000 0.838 152 L N 2.585 123.810 121.223 0.004 0.000 2.388 152 L HA 0.472 4.813 4.340 0.002 0.000 0.264 152 L C 0.670 177.526 176.870 -0.023 0.000 0.998 152 L CA -1.010 53.821 54.840 -0.015 0.000 0.817 152 L CB 2.398 44.396 42.059 -0.101 0.000 1.338 152 L HN 0.226 nan 8.230 nan 0.000 0.414 153 R N 2.716 123.202 120.500 -0.023 0.000 2.234 153 R HA 0.586 4.928 4.340 0.002 0.000 0.324 153 R C -1.103 175.160 176.300 -0.062 0.000 1.054 153 R CA -0.353 55.723 56.100 -0.040 0.000 0.912 153 R CB 0.638 30.917 30.300 -0.035 0.000 1.030 153 R HN 0.354 nan 8.270 nan 0.000 0.455 154 L N -1.000 120.171 121.223 -0.086 0.000 2.654 154 L HA 0.738 5.080 4.340 0.002 0.000 0.257 154 L C -0.555 176.213 176.870 -0.170 0.000 1.093 154 L CA -0.776 54.010 54.840 -0.089 0.000 0.903 154 L CB 1.914 43.933 42.059 -0.067 0.000 1.520 154 L HN 0.335 nan 8.230 nan 0.000 0.402 155 T N -0.417 114.074 114.554 -0.105 0.000 2.923 155 T HA 0.706 5.058 4.350 0.002 0.000 0.311 155 T C -0.577 174.198 174.700 0.126 0.000 1.183 155 T CA 0.037 62.065 62.100 -0.121 0.000 1.020 155 T CB 1.234 70.013 68.868 -0.148 0.000 1.165 155 T HN 0.960 nan 8.240 nan 0.000 0.482 156 I N 1.161 121.948 120.570 0.361 0.000 4.050 156 I HA 0.758 4.929 4.170 0.002 0.000 0.327 156 I C 1.063 177.288 176.117 0.180 0.000 1.473 156 I CA 0.251 61.669 61.300 0.196 0.000 1.124 156 I CB 0.283 38.343 38.000 0.100 0.000 1.129 156 I HN 1.010 nan 8.210 nan 0.000 0.428 157 G N 1.997 110.930 108.800 0.221 0.000 2.785 157 G HA2 -0.177 3.785 3.960 0.002 0.000 0.218 157 G HA3 -0.177 3.785 3.960 0.002 0.000 0.218 157 G C 0.601 175.618 174.900 0.194 0.000 1.251 157 G CA 0.588 45.776 45.100 0.146 0.000 1.129 157 G HN 0.709 nan 8.290 nan 0.000 0.573 158 T N -1.843 112.786 114.554 0.125 0.000 3.130 158 T HA 0.416 4.767 4.350 0.002 0.000 0.288 158 T C 0.185 174.907 174.700 0.037 0.000 0.936 158 T CA 1.130 63.293 62.100 0.105 0.000 0.897 158 T CB 0.667 69.579 68.868 0.073 0.000 1.178 158 T HN 0.673 nan 8.240 nan 0.000 0.543 159 D N 1.562 121.969 120.400 0.012 0.000 2.520 159 D HA 0.106 4.747 4.640 0.002 0.000 0.243 159 D C 1.260 177.526 176.300 -0.056 0.000 1.160 159 D CA 0.090 54.083 54.000 -0.012 0.000 0.877 159 D CB 0.169 40.967 40.800 -0.004 0.000 1.150 159 D HN 0.291 nan 8.370 nan 0.000 0.494 160 I N 2.974 123.525 120.570 -0.031 0.000 2.127 160 I HA -0.261 3.910 4.170 0.002 0.000 0.241 160 I C 1.709 177.795 176.117 -0.052 0.000 1.075 160 I CA 0.922 62.199 61.300 -0.040 0.000 1.334 160 I CB -0.194 37.797 38.000 -0.016 0.000 1.040 160 I HN 0.495 nan 8.210 nan 0.000 0.405 161 D N 0.643 121.023 120.400 -0.034 0.000 2.092 161 D HA -0.157 4.484 4.640 0.002 0.000 0.193 161 D C 2.224 178.507 176.300 -0.028 0.000 0.994 161 D CA 1.921 55.904 54.000 -0.028 0.000 0.828 161 D CB -0.424 40.364 40.800 -0.020 0.000 0.963 161 D HN 0.292 nan 8.370 nan 0.000 0.450 162 T N 0.746 115.283 114.554 -0.029 0.000 2.821 162 T HA -0.081 4.271 4.350 0.002 0.000 0.267 162 T C 2.014 176.656 174.700 -0.098 0.000 1.046 162 T CA 1.397 63.494 62.100 -0.004 0.000 1.139 162 T CB -0.289 68.585 68.868 0.009 0.000 0.871 162 T HN 0.194 nan 8.240 nan 0.000 0.454 163 A N 1.678 124.351 122.820 -0.246 0.000 1.908 163 A HA -0.169 4.152 4.320 0.002 0.000 0.218 163 A C 2.213 179.695 177.584 -0.171 0.000 1.181 163 A CA 1.713 53.480 52.037 -0.450 0.000 0.627 163 A CB -0.588 18.064 19.000 -0.581 0.000 0.818 163 A HN 0.558 nan 8.150 nan 0.000 0.445 164 E N -0.508 119.638 120.200 -0.090 0.000 2.110 164 E HA -0.116 4.235 4.350 0.002 0.000 0.193 164 E C 1.950 178.547 176.600 -0.005 0.000 0.988 164 E CA 1.210 57.591 56.400 -0.032 0.000 0.804 164 E CB -0.207 29.480 29.700 -0.022 0.000 0.745 164 E HN 0.419 nan 8.360 nan 0.000 0.458 165 V N 1.440 121.362 119.914 0.014 0.000 2.407 165 V HA -0.240 3.881 4.120 0.002 0.000 0.248 165 V C 2.242 178.379 176.094 0.070 0.000 1.055 165 V CA 1.128 63.466 62.300 0.064 0.000 1.049 165 V CB -0.333 31.580 31.823 0.151 0.000 0.662 165 V HN 0.333 nan 8.190 nan 0.000 0.455 166 L N -0.055 121.190 121.223 0.037 0.000 2.056 166 L HA -0.149 4.192 4.340 0.002 0.000 0.207 166 L C 2.552 179.441 176.870 0.031 0.000 1.078 166 L CA 2.009 56.863 54.840 0.024 0.000 0.749 166 L CB -1.124 40.947 42.059 0.020 0.000 0.901 166 L HN 0.472 nan 8.230 nan 0.000 0.433 167 E N -0.397 119.822 120.200 0.031 0.000 2.106 167 E HA -0.161 4.190 4.350 0.002 0.000 0.192 167 E C 1.092 177.707 176.600 0.025 0.000 0.984 167 E CA 0.216 56.637 56.400 0.035 0.000 0.806 167 E CB 0.067 29.790 29.700 0.037 0.000 0.750 167 E HN 0.465 nan 8.360 nan 0.000 0.458 171 A N 0.430 123.255 122.820 0.008 0.000 2.332 171 A HA 0.673 4.995 4.320 0.002 0.000 0.258 171 A C 0.163 177.766 177.584 0.031 0.000 1.087 171 A CA -0.142 51.900 52.037 0.008 0.000 0.802 171 A CB 0.594 19.597 19.000 0.004 0.000 1.042 171 A HN 0.251 nan 8.150 nan 0.000 0.489 172 E N 1.187 121.400 120.200 0.021 0.000 2.014 172 E HA 0.089 4.441 4.350 0.002 0.000 0.275 172 E C -0.601 176.010 176.600 0.018 0.000 0.997 172 E CA -0.364 56.050 56.400 0.024 0.000 0.804 172 E CB 0.115 29.817 29.700 0.005 0.000 1.090 172 E HN 0.748 nan 8.360 nan 0.000 0.401 173 H N 4.636 123.701 119.070 -0.008 0.000 2.819 173 H HA 0.164 4.722 4.556 0.003 0.000 0.303 173 H C -1.080 174.247 175.328 -0.003 0.000 1.058 173 H CA -0.236 55.807 56.048 -0.008 0.000 1.471 173 H CB 0.809 30.568 29.762 -0.005 0.000 1.480 173 H HN 0.235 nan 8.280 nan 0.000 0.517 174 V N 9.144 128.660 119.914 -0.664 0.000 2.311 174 V HA 0.175 4.297 4.120 0.002 0.000 0.275 174 V C -2.079 173.758 176.094 -0.429 0.000 1.022 174 V CA -1.801 60.273 62.300 -0.377 0.000 0.830 174 V CB 0.898 32.588 31.823 -0.221 0.000 1.012 174 V HN 0.764 nan 8.190 nan 0.000 0.452 175 P HA 0.059 nan 4.420 nan 0.000 0.262 175 P C -0.436 176.850 177.300 -0.024 0.000 1.182 175 P CA 0.227 63.342 63.100 0.024 0.000 0.761 175 P CB 0.366 32.111 31.700 0.075 0.000 0.795 176 C N 5.839 125.144 119.300 0.009 0.000 2.891 176 C HA 0.613 5.074 4.460 0.002 0.000 0.342 176 C C -2.623 172.379 174.990 0.020 0.000 1.126 176 C CA -2.091 56.925 59.018 -0.003 0.000 1.322 176 C CB 1.472 29.195 27.740 -0.027 0.000 1.763 176 C HN 0.480 nan 8.230 nan 0.000 0.491 177 P HA 0.149 nan 4.420 nan 0.000 0.277 177 P C 0.766 178.069 177.300 0.006 0.000 1.271 177 P CA 0.035 63.143 63.100 0.013 0.000 0.795 177 P CB 0.858 32.563 31.700 0.008 0.000 1.101 178 V N -0.012 119.901 119.914 -0.001 0.000 2.594 178 V HA -0.176 3.945 4.120 0.002 0.000 0.253 178 V C 1.425 177.505 176.094 -0.023 0.000 1.069 178 V CA 2.351 64.640 62.300 -0.018 0.000 1.082 178 V CB -1.205 30.596 31.823 -0.037 0.000 0.680 178 V HN 0.520 nan 8.190 nan 0.000 0.469 179 D N -0.640 119.750 120.400 -0.016 0.000 2.325 179 D HA 0.120 4.761 4.640 0.002 0.000 0.225 179 D C 0.246 176.540 176.300 -0.009 0.000 1.096 179 D CA 0.108 54.099 54.000 -0.015 0.000 0.844 179 D CB 0.015 40.807 40.800 -0.013 0.000 0.925 179 D HN 0.511 nan 8.370 nan 0.000 0.513 180 D N -0.559 119.837 120.400 -0.007 0.000 2.566 180 D HA 0.387 5.029 4.640 0.002 0.000 0.254 180 D C -0.332 175.967 176.300 -0.003 0.000 1.090 180 D CA -0.679 53.318 54.000 -0.005 0.000 1.034 180 D CB 1.974 42.770 40.800 -0.006 0.000 1.434 180 D HN 0.079 nan 8.370 nan 0.000 0.509 181 I N -2.316 118.252 120.570 -0.003 0.000 3.108 181 I HA 0.710 4.881 4.170 0.002 0.000 0.312 181 I C -1.119 174.992 176.117 -0.010 0.000 1.095 181 I CA -0.922 60.379 61.300 0.000 0.000 1.000 181 I CB 2.160 40.165 38.000 0.008 0.000 1.229 181 I HN 0.002 nan 8.210 nan 0.000 0.454 182 V N 3.445 123.351 119.914 -0.012 0.000 2.540 182 V HA 0.539 4.661 4.120 0.002 0.000 0.302 182 V C -0.303 175.783 176.094 -0.013 0.000 1.035 182 V CA -0.572 61.712 62.300 -0.028 0.000 0.873 182 V CB 1.892 33.678 31.823 -0.062 0.000 0.992 182 V HN 0.561 nan 8.190 nan 0.000 0.428 183 V N 3.281 123.187 119.914 -0.013 0.000 2.540 183 V HA 0.432 4.553 4.120 0.002 0.000 0.302 183 V C -0.400 175.689 176.094 -0.009 0.000 1.035 183 V CA -0.637 61.661 62.300 -0.003 0.000 0.873 183 V CB 2.072 33.897 31.823 0.003 0.000 0.992 183 V HN 0.897 nan 8.190 nan 0.000 0.428 184 D N 3.763 124.159 120.400 -0.007 0.000 2.428 184 D HA 0.169 4.811 4.640 0.002 0.000 0.221 184 D C 0.858 177.159 176.300 0.001 0.000 1.123 184 D CA -0.261 53.735 54.000 -0.007 0.000 0.869 184 D CB 1.305 42.098 40.800 -0.011 0.000 1.032 184 D HN 0.560 nan 8.370 nan 0.000 0.506 185 E N 2.575 122.774 120.200 -0.003 0.000 2.106 185 E HA -0.146 4.206 4.350 0.002 0.000 0.192 185 E C 0.903 177.498 176.600 -0.008 0.000 0.984 185 E CA 0.851 57.248 56.400 -0.004 0.000 0.806 185 E CB 0.250 29.945 29.700 -0.008 0.000 0.750 185 E HN 0.561 nan 8.360 nan 0.000 0.458 186 D N 0.727 121.120 120.400 -0.011 0.000 2.178 186 D HA -0.076 4.565 4.640 0.002 0.000 0.201 186 D C 1.181 177.471 176.300 -0.015 0.000 0.980 186 D CA 0.727 54.712 54.000 -0.024 0.000 0.842 186 D CB -0.101 40.679 40.800 -0.033 0.000 0.948 186 D HN 0.129 nan 8.370 nan 0.000 0.472 187 N N 0.238 118.952 118.700 0.024 0.000 2.205 187 N HA 0.031 4.773 4.740 0.002 0.000 0.201 187 N C -0.347 175.206 175.510 0.072 0.000 1.128 187 N CA 0.014 53.117 53.050 0.089 0.000 0.867 187 N CB 0.817 39.384 38.487 0.133 0.000 0.996 187 N HN 0.114 nan 8.380 nan 0.000 0.503 188 K N 1.004 121.423 120.400 0.032 0.000 3.244 188 K HA -0.140 4.182 4.320 0.002 0.000 0.270 188 K C -0.871 175.766 176.600 0.062 0.000 1.016 188 K CA 0.557 56.866 56.287 0.037 0.000 0.754 188 K CB -1.060 31.459 32.500 0.032 0.000 1.326 188 K HN 0.150 nan 8.250 nan 0.000 0.465 189 I N 1.332 121.927 120.570 0.042 0.000 2.378 189 I HA 0.288 4.460 4.170 0.002 0.000 0.291 189 I C 0.384 176.534 176.117 0.054 0.000 0.992 189 I CA -0.875 60.458 61.300 0.054 0.000 1.154 189 I CB 1.671 39.657 38.000 -0.023 0.000 1.315 189 I HN -0.164 nan 8.210 nan 0.000 0.448 190 V N 5.630 125.603 119.914 0.099 0.000 2.448 190 V HA 0.630 4.751 4.120 0.002 0.000 0.295 190 V C 0.220 176.379 176.094 0.107 0.000 1.025 190 V CA -0.477 61.871 62.300 0.079 0.000 0.859 190 V CB 1.886 33.752 31.823 0.072 0.000 0.988 190 V HN 0.911 nan 8.190 nan 0.000 0.431 191 T N 0.422 115.017 114.554 0.067 0.000 2.907 191 T HA 0.814 5.166 4.350 0.002 0.000 0.292 191 T C -0.487 174.244 174.700 0.051 0.000 1.043 191 T CA -0.765 61.383 62.100 0.080 0.000 1.003 191 T CB 2.202 71.103 68.868 0.055 0.000 1.084 191 T HN 0.660 nan 8.240 nan 0.000 0.483 192 T N 0.745 115.335 114.554 0.061 0.000 2.889 192 T HA 0.582 4.933 4.350 0.002 0.000 0.315 192 T C -2.246 172.484 174.700 0.050 0.000 1.291 192 T CA -1.393 60.731 62.100 0.040 0.000 1.028 192 T CB 1.625 70.511 68.868 0.030 0.000 1.235 192 T HN 0.391 nan 8.240 nan 0.000 0.491 193 P HA 0.249 nan 4.420 nan 0.000 0.224 193 P C 1.045 178.375 177.300 0.050 0.000 1.157 193 P CA 1.171 64.304 63.100 0.056 0.000 0.799 193 P CB -0.130 31.601 31.700 0.051 0.000 0.809 194 A N -1.628 121.196 122.820 0.007 0.000 5.481 194 A HA -0.305 4.016 4.320 0.002 0.000 0.318 194 A C 0.449 177.997 177.584 -0.060 0.000 1.837 194 A CA 1.239 53.249 52.037 -0.044 0.000 0.717 194 A CB -2.349 16.673 19.000 0.035 0.000 1.349 194 A HN 0.155 nan 8.150 nan 0.000 0.388 198 A N 0.747 123.537 122.820 -0.049 0.000 2.540 198 A HA 0.185 4.506 4.320 0.002 0.000 0.239 198 A C 0.946 178.541 177.584 0.018 0.000 1.061 198 A CA 0.407 52.358 52.037 -0.143 0.000 0.758 198 A CB 0.367 19.020 19.000 -0.578 0.000 0.991 198 A HN 0.302 nan 8.150 nan 0.000 0.502 199 Q N 0.486 120.304 119.800 0.031 0.000 2.396 199 Q HA 0.074 4.416 4.340 0.002 0.000 0.209 199 Q C -0.261 175.821 176.000 0.136 0.000 0.906 199 Q CA 0.944 56.805 55.803 0.097 0.000 0.927 199 Q CB 0.035 28.808 28.738 0.059 0.000 1.069 199 Q HN 1.005 nan 8.270 nan 0.000 0.523 200 N N -2.081 116.683 118.700 0.106 0.000 3.020 200 N HA 0.166 4.907 4.740 0.002 0.000 0.248 200 N C 0.040 175.619 175.510 0.115 0.000 1.480 200 N CA -0.636 52.506 53.050 0.154 0.000 0.874 200 N CB 0.216 38.759 38.487 0.094 0.000 1.433 200 N HN -0.121 nan 8.380 nan 0.000 0.530 201 I N -0.447 120.234 120.570 0.185 0.000 2.394 201 I HA -0.073 4.099 4.170 0.002 0.000 0.251 201 I C 1.905 178.028 176.117 0.011 0.000 1.136 201 I CA 1.418 62.806 61.300 0.147 0.000 1.425 201 I CB -0.279 37.765 38.000 0.075 0.000 1.079 201 I HN 0.765 nan 8.210 nan 0.000 0.425 202 A N 0.465 123.286 122.820 0.002 0.000 1.933 202 A HA -0.237 4.084 4.320 0.002 0.000 0.218 202 A C 2.137 179.698 177.584 -0.039 0.000 1.175 202 A CA 1.808 53.834 52.037 -0.018 0.000 0.628 202 A CB -0.607 18.387 19.000 -0.009 0.000 0.814 202 A HN 0.559 nan 8.150 nan 0.000 0.444 203 E N -0.260 119.908 120.200 -0.054 0.000 2.077 203 E HA -0.116 4.236 4.350 0.002 0.000 0.193 203 E C 2.354 178.878 176.600 -0.128 0.000 0.989 203 E CA 0.920 57.274 56.400 -0.078 0.000 0.800 203 E CB -0.306 29.347 29.700 -0.079 0.000 0.746 203 E HN 0.616 nan 8.360 nan 0.000 0.452 204 A N 1.629 124.314 122.820 -0.224 0.000 1.902 204 A HA -0.141 4.181 4.320 0.002 0.000 0.217 204 A C 2.410 179.927 177.584 -0.111 0.000 1.181 204 A CA 1.747 53.621 52.037 -0.271 0.000 0.623 204 A CB -0.622 18.069 19.000 -0.515 0.000 0.818 204 A HN 0.293 nan 8.150 nan 0.000 0.443 205 A N -0.888 121.892 122.820 -0.066 0.000 1.933 205 A HA -0.093 4.228 4.320 0.002 0.000 0.218 205 A C 2.457 180.024 177.584 -0.029 0.000 1.175 205 A CA 2.116 54.134 52.037 -0.031 0.000 0.628 205 A CB -0.912 18.074 19.000 -0.023 0.000 0.814 205 A HN 0.561 nan 8.150 nan 0.000 0.444 206 S N -0.605 115.073 115.700 -0.037 0.000 2.356 206 S HA -0.054 4.417 4.470 0.002 0.000 0.223 206 S C 2.046 176.633 174.600 -0.023 0.000 1.032 206 S CA 1.865 60.049 58.200 -0.027 0.000 1.005 206 S CB -0.665 62.519 63.200 -0.027 0.000 0.867 206 S HN 0.684 nan 8.310 nan 0.000 0.449 207 G N 1.175 109.956 108.800 -0.032 0.000 2.402 207 G HA2 -0.062 3.899 3.960 0.002 0.000 0.216 207 G HA3 -0.062 3.899 3.960 0.002 0.000 0.216 207 G C 1.429 176.324 174.900 -0.009 0.000 1.162 207 G CA 0.793 45.880 45.100 -0.020 0.000 0.777 207 G HN 0.566 nan 8.290 nan 0.000 0.539 208 I N 0.997 121.560 120.570 -0.012 0.000 2.226 208 I HA -0.128 4.044 4.170 0.002 0.000 0.245 208 I C 2.220 178.339 176.117 0.004 0.000 1.100 208 I CA 1.083 62.384 61.300 0.003 0.000 1.374 208 I CB -0.180 37.825 38.000 0.007 0.000 1.057 208 I HN 0.038 nan 8.210 nan 0.000 0.413 209 D N 1.142 121.541 120.400 -0.002 0.000 2.123 209 D HA -0.167 4.474 4.640 0.002 0.000 0.196 209 D C 2.168 178.470 176.300 0.002 0.000 0.992 209 D CA 1.206 55.206 54.000 -0.000 0.000 0.833 209 D CB -0.170 40.628 40.800 -0.004 0.000 0.954 209 D HN 0.312 nan 8.370 nan 0.000 0.455 210 K N 0.263 120.664 120.400 0.001 0.000 2.097 210 K HA -0.081 4.241 4.320 0.002 0.000 0.206 210 K C 2.275 178.881 176.600 0.010 0.000 1.049 210 K CA 0.346 56.635 56.287 0.004 0.000 0.933 210 K CB -0.210 32.291 32.500 0.001 0.000 0.717 210 K HN 0.149 nan 8.250 nan 0.000 0.442 211 L N 0.954 122.185 121.223 0.014 0.000 2.027 211 L HA -0.173 4.169 4.340 0.002 0.000 0.206 211 L C 2.103 178.987 176.870 0.024 0.000 1.074 211 L CA 1.076 55.930 54.840 0.024 0.000 0.745 211 L CB -0.117 41.961 42.059 0.031 0.000 0.898 211 L HN -0.106 nan 8.230 nan 0.000 0.433 212 V N -0.655 119.270 119.914 0.018 0.000 2.343 212 V HA -0.257 3.865 4.120 0.002 0.000 0.247 212 V C 2.631 178.734 176.094 0.015 0.000 1.051 212 V CA 1.933 64.242 62.300 0.016 0.000 1.036 212 V CB -0.515 31.314 31.823 0.011 0.000 0.654 212 V HN 0.462 nan 8.190 nan 0.000 0.451 213 S N -0.373 115.334 115.700 0.011 0.000 2.359 213 S HA -0.248 4.224 4.470 0.002 0.000 0.224 213 S C 2.159 176.766 174.600 0.012 0.000 1.035 213 S CA 1.931 60.137 58.200 0.010 0.000 1.018 213 S CB -0.368 62.836 63.200 0.006 0.000 0.876 213 S HN 0.480 nan 8.310 nan 0.000 0.448 214 R N 1.366 121.875 120.500 0.015 0.000 2.081 214 R HA 0.007 4.349 4.340 0.002 0.000 0.235 214 R C 1.968 178.281 176.300 0.022 0.000 1.131 214 R CA 1.313 57.423 56.100 0.017 0.000 0.960 214 R CB -1.053 29.257 30.300 0.017 0.000 0.856 214 R HN 0.265 nan 8.270 nan 0.000 0.436 215 V N 0.734 120.665 119.914 0.029 0.000 2.343 215 V HA -0.240 3.881 4.120 0.002 0.000 0.247 215 V C 2.302 178.413 176.094 0.028 0.000 1.051 215 V CA 1.882 64.203 62.300 0.035 0.000 1.036 215 V CB -0.436 31.411 31.823 0.040 0.000 0.654 215 V HN 0.310 nan 8.190 nan 0.000 0.451 216 L N -0.753 120.483 121.223 0.022 0.000 2.056 216 L HA -0.133 4.208 4.340 0.002 0.000 0.207 216 L C 2.472 179.351 176.870 0.015 0.000 1.078 216 L CA 1.066 55.917 54.840 0.018 0.000 0.749 216 L CB -0.587 41.480 42.059 0.013 0.000 0.901 216 L HN 0.203 nan 8.230 nan 0.000 0.433 217 V N 0.298 120.220 119.914 0.013 0.000 2.295 217 V HA -0.300 3.822 4.120 0.002 0.000 0.246 217 V C 2.423 178.524 176.094 0.011 0.000 1.049 217 V CA 1.696 64.002 62.300 0.010 0.000 1.024 217 V CB -0.403 31.424 31.823 0.008 0.000 0.648 217 V HN 0.348 nan 8.190 nan 0.000 0.447 218 L N 0.070 121.301 121.223 0.014 0.000 2.127 218 L HA -0.186 4.156 4.340 0.002 0.000 0.211 218 L C 2.608 179.488 176.870 0.016 0.000 1.089 218 L CA 1.569 56.418 54.840 0.015 0.000 0.757 218 L CB -0.724 41.347 42.059 0.021 0.000 0.899 218 L HN 0.383 nan 8.230 nan 0.000 0.434 219 A N -1.193 121.639 122.820 0.019 0.000 1.970 219 A HA -0.068 4.254 4.320 0.002 0.000 0.216 219 A C 1.442 179.034 177.584 0.014 0.000 1.170 219 A CA 0.435 52.483 52.037 0.020 0.000 0.645 219 A CB -0.183 18.832 19.000 0.025 0.000 0.816 219 A HN 0.331 nan 8.150 nan 0.000 0.447 220 E N 0.000 120.207 120.200 0.011 0.000 2.725 220 E HA 0.000 4.351 4.350 0.002 0.000 0.291 220 E CA 0.000 56.405 56.400 0.008 0.000 0.976 220 E CB 0.000 29.704 29.700 0.007 0.000 0.812 220 E HN 0.000 nan 8.360 nan 0.000 0.440