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 1hyh_1_D DATA FIRST_RESID 21 DATA SEQUENCE ARKIGIIGLG NVGAAVAHGL IAQGVADDYV FIDANEAKVK ADQIDFQDAM DATA SEQUENCE ANLEAHGNIV INDWAALADA DVVISTLGXX XXXXXXXXGD RFAELKFTSS DATA SEQUENCE MVQSVGTNLK ESGFHGVLVV ISNPVDVITA LFQHVTGFPA HKVIGTGTLL DATA SEQUENCE DTARMQRAVG EAFDLDPRSV SGYNLGEHGN SQFVAWSTVR VMGQPIVTLA DATA SEQUENCE DAXXIDLAAI EEEARKGGFT VLNGKGYTSY GVATSAIRIA KAVMADAHAE DATA SEQUENCE LVVSNRRDDM GMYLSYPAII GRDGVLAETT LDLTTDEQEK LLQSRDYIQQ DATA SEQUENCE RFDEIVDTL 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 21 A HA 0.000 nan 4.320 nan 0.000 0.244 21 A C 0.000 177.550 177.584 -0.056 0.000 1.274 21 A CA 0.000 52.014 52.037 -0.038 0.000 0.836 21 A CB 0.000 18.979 19.000 -0.036 0.000 0.831 22 R N 0.507 120.959 120.500 -0.080 0.000 2.294 22 R HA 0.590 4.933 4.340 0.005 0.000 0.319 22 R C -0.513 175.687 176.300 -0.167 0.000 0.984 22 R CA -0.495 55.541 56.100 -0.107 0.000 0.861 22 R CB 1.729 31.963 30.300 -0.110 0.000 1.104 22 R HN 0.631 nan 8.270 nan 0.000 0.451 23 K N 4.381 124.692 120.400 -0.149 0.000 2.443 23 K HA 0.437 4.760 4.320 0.005 0.000 0.252 23 K C -1.242 175.269 176.600 -0.149 0.000 0.933 23 K CA -0.492 55.687 56.287 -0.180 0.000 0.792 23 K CB 1.266 33.702 32.500 -0.107 0.000 1.185 23 K HN 0.506 nan 8.250 nan 0.000 0.425 24 I N 2.706 123.156 120.570 -0.200 0.000 2.498 24 I HA 0.380 4.553 4.170 0.005 0.000 0.290 24 I C 0.110 176.215 176.117 -0.020 0.000 1.032 24 I CA -0.994 60.253 61.300 -0.088 0.000 1.073 24 I CB 2.243 40.204 38.000 -0.065 0.000 1.251 24 I HN 0.780 nan 8.210 nan 0.000 0.426 25 G N 6.435 115.220 108.800 -0.025 0.000 2.388 25 G HA2 0.789 4.752 3.960 0.005 0.000 0.330 25 G HA3 0.789 4.752 3.960 0.005 0.000 0.330 25 G C -0.939 173.954 174.900 -0.012 0.000 1.142 25 G CA -0.428 44.657 45.100 -0.024 0.000 0.908 25 G HN 0.470 nan 8.290 nan 0.000 0.473 26 I N 1.637 122.230 120.570 0.039 0.000 2.447 26 I HA 0.328 4.501 4.170 0.005 0.000 0.287 26 I C -0.566 175.505 176.117 -0.076 0.000 1.023 26 I CA -0.559 60.726 61.300 -0.025 0.000 1.083 26 I CB 2.244 40.217 38.000 -0.046 0.000 1.245 26 I HN 0.217 nan 8.210 nan 0.000 0.434 27 I N 5.779 126.292 120.570 -0.094 0.000 2.307 27 I HA 0.552 4.725 4.170 0.005 0.000 0.289 27 I C 0.454 176.537 176.117 -0.056 0.000 1.021 27 I CA -0.309 60.943 61.300 -0.081 0.000 1.224 27 I CB 1.291 39.272 38.000 -0.032 0.000 1.376 27 I HN 0.843 nan 8.210 nan 0.000 0.470 28 G N 6.713 115.472 108.800 -0.068 0.000 3.055 28 G HA2 -0.123 3.840 3.960 0.005 0.000 0.654 28 G HA3 -0.123 3.840 3.960 0.005 0.000 0.654 28 G C -0.633 174.196 174.900 -0.119 0.000 1.134 28 G CA -0.971 44.090 45.100 -0.065 0.000 1.049 28 G HN 0.429 nan 8.290 nan 0.000 0.458 29 L N 2.807 123.943 121.223 -0.144 0.000 2.865 29 L HA 0.383 4.726 4.340 0.005 0.000 0.233 29 L C 1.465 178.240 176.870 -0.158 0.000 1.320 29 L CA 1.220 55.939 54.840 -0.202 0.000 1.225 29 L CB -0.398 41.517 42.059 -0.240 0.000 1.542 29 L HN 0.704 nan 8.230 nan 0.000 0.432 30 G N -0.078 108.634 108.800 -0.147 0.000 2.641 30 G HA2 0.123 4.086 3.960 0.005 0.000 0.239 30 G HA3 0.123 4.086 3.960 0.005 0.000 0.239 30 G C 1.008 175.788 174.900 -0.200 0.000 1.402 30 G CA -0.325 44.678 45.100 -0.160 0.000 1.046 30 G HN 0.289 nan 8.290 nan 0.000 0.565 31 N N -0.730 117.798 118.700 -0.287 0.000 2.036 31 N HA -0.164 4.579 4.740 0.005 0.000 0.195 31 N C 2.349 177.718 175.510 -0.234 0.000 1.037 31 N CA 1.485 54.307 53.050 -0.381 0.000 0.855 31 N CB -0.649 37.345 38.487 -0.822 0.000 1.033 31 N HN 0.159 nan 8.380 nan 0.000 0.423 32 V N 0.909 120.714 119.914 -0.182 0.000 2.270 32 V HA -0.111 4.012 4.120 0.005 0.000 0.245 32 V C 2.527 178.562 176.094 -0.099 0.000 1.043 32 V CA 2.035 64.269 62.300 -0.111 0.000 1.014 32 V CB -1.294 30.484 31.823 -0.075 0.000 0.645 32 V HN 0.360 nan 8.190 nan 0.000 0.447 33 G N -0.332 108.397 108.800 -0.119 0.000 2.440 33 G HA2 -0.228 3.735 3.960 0.005 0.000 0.218 33 G HA3 -0.228 3.735 3.960 0.005 0.000 0.218 33 G C 1.719 176.520 174.900 -0.165 0.000 1.154 33 G CA 1.123 46.136 45.100 -0.143 0.000 0.767 33 G HN 0.617 nan 8.290 nan 0.000 0.552 34 A N 0.878 123.613 122.820 -0.141 0.000 1.968 34 A HA 0.407 4.730 4.320 0.005 0.000 0.217 34 A C 2.754 180.376 177.584 0.062 0.000 1.169 34 A CA 1.913 53.910 52.037 -0.067 0.000 0.638 34 A CB -0.552 18.401 19.000 -0.079 0.000 0.812 34 A HN 0.707 nan 8.150 nan 0.000 0.446 35 A N -0.535 122.306 122.820 0.035 0.000 1.930 35 A HA 0.054 4.377 4.320 0.005 0.000 0.217 35 A C 2.188 179.840 177.584 0.115 0.000 1.175 35 A CA 1.608 53.717 52.037 0.120 0.000 0.627 35 A CB -0.769 18.239 19.000 0.014 0.000 0.815 35 A HN 0.325 nan 8.150 nan 0.000 0.443 36 V N -0.152 119.782 119.914 0.034 0.000 2.295 36 V HA -0.237 3.886 4.120 0.005 0.000 0.246 36 V C 3.058 179.161 176.094 0.015 0.000 1.049 36 V CA 1.949 64.261 62.300 0.019 0.000 1.024 36 V CB -1.133 30.679 31.823 -0.017 0.000 0.648 36 V HN 0.606 nan 8.190 nan 0.000 0.447 37 A N -1.222 121.575 122.820 -0.039 0.000 1.898 37 A HA -0.279 4.044 4.320 0.005 0.000 0.216 37 A C 2.199 179.706 177.584 -0.128 0.000 1.181 37 A CA 2.043 53.987 52.037 -0.155 0.000 0.620 37 A CB -0.931 17.860 19.000 -0.348 0.000 0.819 37 A HN 0.730 nan 8.150 nan 0.000 0.442 38 H N -0.857 118.241 119.070 0.047 0.000 2.353 38 H HA -0.098 4.466 4.556 0.014 0.000 0.300 38 H C 2.295 177.667 175.328 0.072 0.000 1.090 38 H CA 0.918 57.077 56.048 0.186 0.000 1.327 38 H CB -0.148 29.806 29.762 0.320 0.000 1.383 38 H HN 0.469 nan 8.280 nan 0.000 0.508 39 G N 0.756 109.580 108.800 0.041 0.000 2.442 39 G HA2 -0.232 3.731 3.960 0.005 0.000 0.219 39 G HA3 -0.232 3.731 3.960 0.005 0.000 0.219 39 G C 1.758 176.649 174.900 -0.015 0.000 1.141 39 G CA 0.854 45.932 45.100 -0.036 0.000 0.763 39 G HN 0.305 nan 8.290 nan 0.000 0.554 40 L N -0.207 121.027 121.223 0.018 0.000 2.095 40 L HA 0.141 4.484 4.340 0.005 0.000 0.204 40 L C 2.778 179.684 176.870 0.059 0.000 1.080 40 L CA 0.510 55.394 54.840 0.073 0.000 0.759 40 L CB -0.251 41.921 42.059 0.188 0.000 0.914 40 L HN 0.147 nan 8.230 nan 0.000 0.439 41 I N -0.136 120.389 120.570 -0.075 0.000 2.394 41 I HA -0.225 3.948 4.170 0.005 0.000 0.251 41 I C 2.694 178.816 176.117 0.008 0.000 1.136 41 I CA 0.954 62.182 61.300 -0.120 0.000 1.425 41 I CB -0.334 37.419 38.000 -0.412 0.000 1.079 41 I HN 0.185 nan 8.210 nan 0.000 0.425 42 A N 0.095 122.925 122.820 0.018 0.000 1.969 42 A HA -0.202 4.121 4.320 0.005 0.000 0.218 42 A C 2.106 179.691 177.584 0.002 0.000 1.169 42 A CA 1.365 53.403 52.037 0.002 0.000 0.635 42 A CB -0.355 18.562 19.000 -0.138 0.000 0.810 42 A HN 0.504 nan 8.150 nan 0.000 0.445 43 Q N -1.613 118.189 119.800 0.004 0.000 2.319 43 Q HA 0.314 4.657 4.340 0.005 0.000 0.202 43 Q C 0.891 176.913 176.000 0.037 0.000 0.896 43 Q CA 0.255 56.067 55.803 0.015 0.000 0.942 43 Q CB 0.375 29.119 28.738 0.011 0.000 1.083 43 Q HN 0.775 nan 8.270 nan 0.000 0.510 44 G N 0.954 109.789 108.800 0.058 0.000 2.273 44 G HA2 -0.271 3.692 3.960 0.005 0.000 0.280 44 G HA3 -0.271 3.692 3.960 0.005 0.000 0.280 44 G C 0.682 175.626 174.900 0.074 0.000 1.047 44 G CA 0.409 45.556 45.100 0.078 0.000 0.869 44 G HN 0.273 nan 8.290 nan 0.000 0.502 45 V N -0.547 119.420 119.914 0.087 0.000 2.358 45 V HA 0.271 4.394 4.120 0.005 0.000 0.246 45 V C 2.010 178.104 176.094 -0.000 0.000 1.047 45 V CA 2.428 64.756 62.300 0.047 0.000 1.035 45 V CB -0.575 31.279 31.823 0.052 0.000 0.658 45 V HN 1.301 nan 8.190 nan 0.000 0.452 46 A N -0.584 122.215 122.820 -0.035 0.000 2.322 46 A HA 0.479 4.802 4.320 0.005 0.000 0.327 46 A C 0.537 177.958 177.584 -0.272 0.000 1.134 46 A CA -0.385 51.488 52.037 -0.274 0.000 0.831 46 A CB 0.930 19.538 19.000 -0.654 0.000 1.288 46 A HN 0.244 nan 8.150 nan 0.000 0.472 47 D N -0.301 119.944 120.400 -0.259 0.000 2.262 47 D HA 0.056 4.699 4.640 0.005 0.000 0.212 47 D C -0.643 175.548 176.300 -0.182 0.000 0.964 47 D CA 1.022 54.944 54.000 -0.130 0.000 0.875 47 D CB 0.354 41.115 40.800 -0.065 0.000 0.996 47 D HN 0.526 nan 8.370 nan 0.000 0.497 48 D N -0.388 119.806 120.400 -0.343 0.000 2.646 48 D HA 0.307 4.950 4.640 0.005 0.000 0.245 48 D C -0.933 175.074 176.300 -0.488 0.000 1.099 48 D CA -0.387 53.449 54.000 -0.274 0.000 0.849 48 D CB 1.771 42.478 40.800 -0.154 0.000 1.448 48 D HN -0.063 nan 8.370 nan 0.000 0.489 49 Y N -0.193 119.999 120.300 -0.180 0.000 2.425 49 Y HA 0.462 5.009 4.550 -0.006 0.000 0.344 49 Y C -0.107 175.628 175.900 -0.275 0.000 0.969 49 Y CA -0.998 56.979 58.100 -0.205 0.000 1.052 49 Y CB 2.153 40.425 38.460 -0.313 0.000 1.215 49 Y HN -0.009 nan 8.280 nan 0.000 0.451 50 V N 4.649 124.560 119.914 -0.006 0.000 2.376 50 V HA 0.374 4.497 4.120 0.005 0.000 0.287 50 V C -0.994 175.181 176.094 0.135 0.000 1.015 50 V CA -0.847 61.423 62.300 -0.049 0.000 0.834 50 V CB 0.591 32.373 31.823 -0.069 0.000 1.001 50 V HN 0.445 nan 8.190 nan 0.000 0.428 51 F N 5.161 125.060 119.950 -0.086 0.000 2.415 51 F HA 0.641 5.168 4.527 0.000 0.000 0.348 51 F C 0.159 175.859 175.800 -0.168 0.000 1.119 51 F CA -1.842 56.098 58.000 -0.100 0.000 1.069 51 F CB 1.366 40.333 39.000 -0.055 0.000 1.124 51 F HN 0.248 nan 8.300 nan 0.000 0.472 52 I N 3.565 124.115 120.570 -0.033 0.000 2.447 52 I HA 0.317 4.490 4.170 0.005 0.000 0.287 52 I C -0.815 175.237 176.117 -0.108 0.000 1.023 52 I CA -0.307 60.876 61.300 -0.194 0.000 1.083 52 I CB 1.816 39.514 38.000 -0.502 0.000 1.245 52 I HN 0.455 nan 8.210 nan 0.000 0.434 53 D N 4.115 124.477 120.400 -0.064 0.000 2.859 53 D HA 0.386 5.029 4.640 0.005 0.000 0.223 53 D C 0.349 176.648 176.300 -0.002 0.000 1.218 53 D CA -0.380 53.602 54.000 -0.030 0.000 0.850 53 D CB 2.659 43.440 40.800 -0.033 0.000 1.656 53 D HN 0.527 nan 8.370 nan 0.000 0.484 54 A N 3.260 126.088 122.820 0.014 0.000 1.930 54 A HA -0.124 4.199 4.320 0.005 0.000 0.217 54 A C 1.133 178.724 177.584 0.012 0.000 1.175 54 A CA 0.863 52.916 52.037 0.027 0.000 0.627 54 A CB -0.243 18.772 19.000 0.026 0.000 0.815 54 A HN 0.484 nan 8.150 nan 0.000 0.443 55 N N 0.324 119.023 118.700 -0.002 0.000 2.439 55 N HA 0.119 4.862 4.740 0.005 0.000 0.243 55 N C 0.596 176.104 175.510 -0.003 0.000 1.088 55 N CA 0.086 53.131 53.050 -0.007 0.000 0.940 55 N CB 1.008 39.484 38.487 -0.019 0.000 1.180 55 N HN 0.381 nan 8.380 nan 0.000 0.505 56 E N 3.651 123.853 120.200 0.003 0.000 2.118 56 E HA -0.139 4.214 4.350 0.005 0.000 0.195 56 E C 1.462 178.065 176.600 0.005 0.000 0.992 56 E CA 1.733 58.137 56.400 0.007 0.000 0.804 56 E CB -0.002 29.704 29.700 0.010 0.000 0.741 56 E HN 0.670 nan 8.360 nan 0.000 0.458 57 A N 0.322 123.141 122.820 -0.002 0.000 1.929 57 A HA -0.125 4.198 4.320 0.005 0.000 0.216 57 A C 2.084 179.662 177.584 -0.010 0.000 1.176 57 A CA 1.798 53.832 52.037 -0.006 0.000 0.628 57 A CB -0.488 18.505 19.000 -0.010 0.000 0.816 57 A HN 0.175 nan 8.150 nan 0.000 0.444 58 K N -0.048 120.342 120.400 -0.016 0.000 2.001 58 K HA -0.038 4.285 4.320 0.005 0.000 0.208 58 K C 1.735 178.329 176.600 -0.012 0.000 1.048 58 K CA 1.877 58.148 56.287 -0.027 0.000 0.932 58 K CB -1.052 31.424 32.500 -0.041 0.000 0.715 58 K HN 0.110 nan 8.250 nan 0.000 0.437 59 V N 0.842 120.760 119.914 0.007 0.000 2.490 59 V HA -0.202 3.921 4.120 0.005 0.000 0.250 59 V C 2.174 178.323 176.094 0.092 0.000 1.061 59 V CA 2.194 64.529 62.300 0.057 0.000 1.064 59 V CB -0.372 31.486 31.823 0.059 0.000 0.670 59 V HN 0.436 nan 8.190 nan 0.000 0.461 60 K N 0.580 121.008 120.400 0.047 0.000 2.103 60 K HA 0.086 4.409 4.320 0.005 0.000 0.204 60 K C 2.010 178.627 176.600 0.028 0.000 1.052 60 K CA 1.612 57.922 56.287 0.038 0.000 0.945 60 K CB -0.605 31.905 32.500 0.017 0.000 0.722 60 K HN 0.453 nan 8.250 nan 0.000 0.443 61 A N 1.023 123.847 122.820 0.007 0.000 1.877 61 A HA -0.160 4.163 4.320 0.005 0.000 0.216 61 A C 1.807 179.372 177.584 -0.033 0.000 1.186 61 A CA 1.980 54.005 52.037 -0.021 0.000 0.620 61 A CB -0.758 18.219 19.000 -0.039 0.000 0.822 61 A HN 0.376 nan 8.150 nan 0.000 0.443 62 D N -0.856 119.536 120.400 -0.012 0.000 2.097 62 D HA -0.181 4.462 4.640 0.005 0.000 0.195 62 D C 2.083 178.475 176.300 0.154 0.000 0.989 62 D CA 1.538 55.528 54.000 -0.016 0.000 0.827 62 D CB -0.411 40.425 40.800 0.060 0.000 0.966 62 D HN 0.655 nan 8.370 nan 0.000 0.456 63 Q N 0.197 120.140 119.800 0.239 0.000 2.061 63 Q HA -0.157 4.186 4.340 0.005 0.000 0.204 63 Q C 2.405 178.469 176.000 0.108 0.000 0.984 63 Q CA 1.113 57.040 55.803 0.207 0.000 0.846 63 Q CB -0.139 28.654 28.738 0.092 0.000 0.902 63 Q HN 0.303 nan 8.270 nan 0.000 0.421 64 I N 0.715 121.312 120.570 0.045 0.000 2.315 64 I HA -0.234 3.939 4.170 0.005 0.000 0.248 64 I C 2.056 178.165 176.117 -0.013 0.000 1.117 64 I CA 1.051 62.358 61.300 0.012 0.000 1.404 64 I CB -0.225 37.773 38.000 -0.004 0.000 1.071 64 I HN 0.247 nan 8.210 nan 0.000 0.419 65 D N 0.708 121.066 120.400 -0.069 0.000 2.097 65 D HA -0.183 4.460 4.640 0.005 0.000 0.195 65 D C 2.036 178.242 176.300 -0.158 0.000 0.989 65 D CA 1.617 55.519 54.000 -0.163 0.000 0.827 65 D CB -0.053 40.568 40.800 -0.298 0.000 0.966 65 D HN 0.155 nan 8.370 nan 0.000 0.456 66 F N 0.910 120.838 119.950 -0.038 0.000 2.234 66 F HA -0.002 4.528 4.527 0.005 0.000 0.299 66 F C 2.565 178.331 175.800 -0.056 0.000 1.087 66 F CA 0.805 58.775 58.000 -0.051 0.000 1.340 66 F CB -0.398 38.579 39.000 -0.038 0.000 1.031 66 F HN 0.042 nan 8.300 nan 0.000 0.500 67 Q N -0.401 119.474 119.800 0.124 0.000 2.230 67 Q HA -0.145 4.198 4.340 0.005 0.000 0.202 67 Q C 1.376 177.402 176.000 0.043 0.000 0.963 67 Q CA 1.134 56.971 55.803 0.056 0.000 0.866 67 Q CB -0.139 28.618 28.738 0.031 0.000 0.931 67 Q HN 0.293 nan 8.270 nan 0.000 0.452 68 D N 0.448 120.863 120.400 0.026 0.000 2.224 68 D HA -0.055 4.588 4.640 0.005 0.000 0.205 68 D C 1.593 177.906 176.300 0.022 0.000 0.965 68 D CA 0.964 54.971 54.000 0.012 0.000 0.852 68 D CB 0.058 40.849 40.800 -0.015 0.000 0.947 68 D HN 0.248 nan 8.370 nan 0.000 0.494 69 A N 0.500 123.343 122.820 0.038 0.000 1.970 69 A HA -0.069 4.254 4.320 0.005 0.000 0.216 69 A C 2.065 179.691 177.584 0.070 0.000 1.170 69 A CA 0.645 52.717 52.037 0.059 0.000 0.645 69 A CB -0.272 18.790 19.000 0.102 0.000 0.816 69 A HN 0.049 nan 8.150 nan 0.000 0.447 70 M N 0.001 119.642 119.600 0.068 0.000 2.144 70 M HA -0.200 4.283 4.480 0.005 0.000 0.260 70 M C 2.379 178.725 176.300 0.076 0.000 1.067 70 M CA 1.631 56.972 55.300 0.067 0.000 1.095 70 M CB -1.458 31.178 32.600 0.061 0.000 1.365 70 M HN 0.498 nan 8.290 nan 0.000 0.406 71 A N 0.125 122.982 122.820 0.062 0.000 2.070 71 A HA -0.117 4.206 4.320 0.005 0.000 0.220 71 A C 1.635 179.248 177.584 0.048 0.000 1.159 71 A CA 1.360 53.429 52.037 0.054 0.000 0.656 71 A CB -0.463 18.561 19.000 0.040 0.000 0.800 71 A HN 0.546 nan 8.150 nan 0.000 0.453 72 N N -0.753 117.976 118.700 0.048 0.000 2.204 72 N HA 0.290 5.033 4.740 0.005 0.000 0.219 72 N C -0.426 175.116 175.510 0.052 0.000 1.151 72 N CA 0.079 53.155 53.050 0.044 0.000 0.867 72 N CB 0.539 39.048 38.487 0.037 0.000 1.043 72 N HN 0.371 nan 8.380 nan 0.000 0.516 73 L N 0.295 121.556 121.223 0.062 0.000 2.352 73 L HA 0.274 4.617 4.340 0.005 0.000 0.269 73 L C 1.216 178.123 176.870 0.062 0.000 1.034 73 L CA -0.474 54.406 54.840 0.066 0.000 0.806 73 L CB 1.653 43.757 42.059 0.075 0.000 1.244 73 L HN -0.161 nan 8.230 nan 0.000 0.447 74 E N 0.899 121.132 120.200 0.056 0.000 2.170 74 E HA 0.105 4.458 4.350 0.005 0.000 0.191 74 E C -0.025 176.612 176.600 0.062 0.000 0.981 74 E CA 0.484 56.914 56.400 0.051 0.000 0.830 74 E CB 0.258 29.981 29.700 0.039 0.000 0.775 74 E HN 0.590 nan 8.360 nan 0.000 0.470 75 A N -0.103 122.760 122.820 0.070 0.000 2.356 75 A HA 0.545 4.868 4.320 0.005 0.000 0.323 75 A C -1.208 176.447 177.584 0.119 0.000 1.119 75 A CA -0.568 51.522 52.037 0.089 0.000 0.790 75 A CB 0.684 19.727 19.000 0.071 0.000 1.273 75 A HN 0.228 nan 8.150 nan 0.000 0.452 76 H N -0.124 118.972 119.070 0.042 0.000 2.472 76 H HA 0.626 5.183 4.556 0.002 0.000 0.335 76 H C 0.196 175.567 175.328 0.072 0.000 1.136 76 H CA 0.719 56.795 56.048 0.046 0.000 1.264 76 H CB 1.494 31.274 29.762 0.030 0.000 1.486 76 H HN 0.878 nan 8.280 nan 0.000 0.517 77 G N 3.536 112.008 108.800 -0.546 0.000 2.719 77 G HA2 0.205 4.168 3.960 0.005 0.000 0.298 77 G HA3 0.205 4.168 3.960 0.005 0.000 0.298 77 G C -1.440 173.231 174.900 -0.381 0.000 1.411 77 G CA -0.998 43.982 45.100 -0.200 0.000 0.991 77 G HN 0.719 nan 8.290 nan 0.000 0.509 78 N N 0.817 119.450 118.700 -0.111 0.000 2.456 78 N HA 0.487 5.230 4.740 0.005 0.000 0.288 78 N C -0.809 174.663 175.510 -0.063 0.000 1.059 78 N CA -0.209 52.797 53.050 -0.073 0.000 0.946 78 N CB 2.470 40.964 38.487 0.012 0.000 1.150 78 N HN 0.318 nan 8.380 nan 0.000 0.479 79 I N 1.605 122.083 120.570 -0.154 0.000 2.447 79 I HA 0.280 4.453 4.170 0.005 0.000 0.287 79 I C -0.107 175.857 176.117 -0.255 0.000 1.023 79 I CA -1.055 60.055 61.300 -0.317 0.000 1.083 79 I CB 1.883 39.578 38.000 -0.508 0.000 1.245 79 I HN 0.180 nan 8.210 nan 0.000 0.434 80 V N 5.476 125.237 119.914 -0.254 0.000 2.769 80 V HA 0.742 4.865 4.120 0.005 0.000 0.312 80 V C -0.362 175.631 176.094 -0.168 0.000 1.061 80 V CA -0.695 61.510 62.300 -0.159 0.000 0.931 80 V CB 1.897 33.662 31.823 -0.096 0.000 1.010 80 V HN 0.663 nan 8.190 nan 0.000 0.433 81 I N 0.189 120.701 120.570 -0.097 0.000 2.693 81 I HA 0.671 4.844 4.170 0.005 0.000 0.303 81 I C 0.202 176.275 176.117 -0.072 0.000 1.025 81 I CA -0.762 60.508 61.300 -0.050 0.000 1.086 81 I CB 1.875 39.880 38.000 0.009 0.000 1.268 81 I HN 0.676 nan 8.210 nan 0.000 0.440 82 N N 2.501 121.132 118.700 -0.115 0.000 2.702 82 N HA -0.238 4.505 4.740 0.005 0.000 0.255 82 N C -0.837 174.569 175.510 -0.173 0.000 0.983 82 N CA 1.193 54.133 53.050 -0.183 0.000 0.768 82 N CB -1.120 37.324 38.487 -0.071 0.000 0.918 82 N HN 0.839 nan 8.380 nan 0.000 0.540 83 D N -1.174 119.102 120.400 -0.208 0.000 2.420 83 D HA 0.229 4.872 4.640 0.005 0.000 0.255 83 D C 0.719 176.968 176.300 -0.085 0.000 1.185 83 D CA -0.591 53.362 54.000 -0.079 0.000 0.904 83 D CB -0.032 40.749 40.800 -0.032 0.000 1.102 83 D HN 0.164 nan 8.370 nan 0.000 0.534 84 W N 2.916 124.236 121.300 0.033 0.000 2.363 84 W HA -0.063 4.601 4.660 0.007 0.000 0.296 84 W C 2.329 178.877 176.519 0.049 0.000 1.212 84 W CA 0.994 58.362 57.345 0.039 0.000 1.260 84 W CB -0.031 29.455 29.460 0.043 0.000 1.131 84 W HN 0.587 nan 8.180 nan 0.000 0.530 85 A N 0.357 123.340 122.820 0.271 0.000 2.019 85 A HA -0.060 4.263 4.320 0.005 0.000 0.219 85 A C 2.032 179.700 177.584 0.139 0.000 1.164 85 A CA 1.885 54.034 52.037 0.187 0.000 0.644 85 A CB -1.092 17.989 19.000 0.136 0.000 0.805 85 A HN 0.196 nan 8.150 nan 0.000 0.449 86 A N -0.435 122.442 122.820 0.094 0.000 2.121 86 A HA 0.087 4.410 4.320 0.005 0.000 0.218 86 A C 1.890 179.511 177.584 0.062 0.000 1.154 86 A CA 1.071 53.139 52.037 0.051 0.000 0.679 86 A CB -0.474 18.526 19.000 -0.001 0.000 0.795 86 A HN 0.487 nan 8.150 nan 0.000 0.458 87 L N -1.103 120.180 121.223 0.099 0.000 2.552 87 L HA -0.047 4.296 4.340 0.005 0.000 0.227 87 L C 2.844 179.859 176.870 0.241 0.000 1.146 87 L CA 0.412 55.326 54.840 0.123 0.000 0.858 87 L CB -0.526 41.594 42.059 0.102 0.000 0.969 87 L HN 0.440 nan 8.230 nan 0.000 0.451 88 A N 1.422 124.376 122.820 0.223 0.000 1.884 88 A HA -0.255 4.068 4.320 0.005 0.000 0.219 88 A C 1.656 179.360 177.584 0.199 0.000 1.197 88 A CA 2.303 54.486 52.037 0.243 0.000 0.637 88 A CB -0.475 18.635 19.000 0.183 0.000 0.827 88 A HN 0.596 nan 8.150 nan 0.000 0.450 89 D N -0.769 119.704 120.400 0.121 0.000 2.463 89 D HA 0.466 5.109 4.640 0.005 0.000 0.224 89 D C 0.340 176.633 176.300 -0.011 0.000 1.174 89 D CA 0.298 54.319 54.000 0.035 0.000 0.829 89 D CB -0.663 40.168 40.800 0.052 0.000 0.993 89 D HN 0.409 nan 8.370 nan 0.000 0.497 90 A N 0.463 123.326 122.820 0.072 0.000 2.462 90 A HA 0.197 4.520 4.320 0.005 0.000 0.243 90 A C 0.570 178.180 177.584 0.043 0.000 1.076 90 A CA -0.202 51.880 52.037 0.076 0.000 0.773 90 A CB 0.377 19.458 19.000 0.136 0.000 1.010 90 A HN 0.024 nan 8.150 nan 0.000 0.493 91 D N -0.002 120.395 120.400 -0.006 0.000 2.137 91 D HA 0.144 4.787 4.640 0.005 0.000 0.202 91 D C 0.083 176.407 176.300 0.040 0.000 0.970 91 D CA 1.459 55.434 54.000 -0.042 0.000 0.837 91 D CB 0.103 40.872 40.800 -0.052 0.000 0.981 91 D HN 0.271 nan 8.370 nan 0.000 0.475 92 V N 0.301 120.272 119.914 0.096 0.000 2.925 92 V HA 0.443 4.566 4.120 0.005 0.000 0.311 92 V C -0.749 175.382 176.094 0.061 0.000 1.104 92 V CA -0.934 61.435 62.300 0.114 0.000 0.954 92 V CB 2.794 34.636 31.823 0.031 0.000 1.022 92 V HN -0.255 nan 8.190 nan 0.000 0.427 93 V N 4.712 124.615 119.914 -0.018 0.000 2.588 93 V HA 0.575 4.698 4.120 0.005 0.000 0.304 93 V C -0.646 175.365 176.094 -0.139 0.000 1.042 93 V CA -0.426 61.751 62.300 -0.205 0.000 0.877 93 V CB 2.022 33.516 31.823 -0.549 0.000 0.996 93 V HN 0.701 nan 8.190 nan 0.000 0.425 94 I N 3.187 123.689 120.570 -0.113 0.000 2.378 94 I HA 0.432 4.605 4.170 0.005 0.000 0.291 94 I C 0.057 176.106 176.117 -0.115 0.000 0.992 94 I CA -0.119 61.124 61.300 -0.094 0.000 1.154 94 I CB 1.981 39.950 38.000 -0.052 0.000 1.315 94 I HN 0.574 nan 8.210 nan 0.000 0.448 95 S N 3.201 118.818 115.700 -0.139 0.000 2.433 95 S HA 0.344 4.817 4.470 0.005 0.000 0.310 95 S C 0.560 175.132 174.600 -0.046 0.000 1.097 95 S CA -0.474 57.658 58.200 -0.113 0.000 1.103 95 S CB 0.666 63.720 63.200 -0.243 0.000 0.992 95 S HN 0.756 nan 8.310 nan 0.000 0.469 96 T N 3.610 118.151 114.554 -0.021 0.000 3.215 96 T HA 0.381 4.734 4.350 0.005 0.000 0.271 96 T C 0.274 174.986 174.700 0.021 0.000 1.012 96 T CA -0.377 61.716 62.100 -0.011 0.000 0.899 96 T CB -0.500 68.341 68.868 -0.045 0.000 1.089 96 T HN 0.481 nan 8.240 nan 0.000 0.552 97 L N 1.332 122.597 121.223 0.071 0.000 2.395 97 L HA 0.746 5.089 4.340 0.005 0.000 0.269 97 L C 0.919 177.848 176.870 0.098 0.000 1.133 97 L CA -0.301 54.594 54.840 0.092 0.000 0.812 97 L CB 1.006 43.158 42.059 0.155 0.000 1.125 97 L HN 0.531 nan 8.230 nan 0.000 0.452 110 D N 0.462 120.899 120.400 0.061 0.000 2.088 110 D HA -0.057 4.586 4.640 0.005 0.000 0.191 110 D C 2.352 178.682 176.300 0.051 0.000 0.992 110 D CA 1.798 55.836 54.000 0.062 0.000 0.831 110 D CB -0.062 40.768 40.800 0.050 0.000 0.973 110 D HN 0.275 nan 8.370 nan 0.000 0.447 111 R N -0.237 120.292 120.500 0.047 0.000 2.096 111 R HA -0.162 4.181 4.340 0.005 0.000 0.240 111 R C 2.146 178.450 176.300 0.007 0.000 1.139 111 R CA 1.364 57.480 56.100 0.027 0.000 0.952 111 R CB -1.027 29.294 30.300 0.035 0.000 0.854 111 R HN 0.268 nan 8.270 nan 0.000 0.436 112 F N 0.619 120.518 119.950 -0.085 0.000 2.113 112 F HA 0.003 4.534 4.527 0.006 0.000 0.297 112 F C 2.116 177.793 175.800 -0.205 0.000 1.103 112 F CA 1.595 59.521 58.000 -0.124 0.000 1.248 112 F CB -0.708 38.226 39.000 -0.111 0.000 0.999 112 F HN 0.182 nan 8.300 nan 0.000 0.475 113 A N 0.401 123.202 122.820 -0.032 0.000 1.873 113 A HA -0.268 4.055 4.320 0.005 0.000 0.218 113 A C 2.080 179.359 177.584 -0.509 0.000 1.193 113 A CA 2.176 54.015 52.037 -0.330 0.000 0.629 113 A CB -1.110 17.841 19.000 -0.081 0.000 0.826 113 A HN 0.571 nan 8.150 nan 0.000 0.447 114 E N -0.134 119.973 120.200 -0.155 0.000 2.058 114 E HA -0.177 4.176 4.350 0.005 0.000 0.194 114 E C 2.002 178.514 176.600 -0.147 0.000 0.997 114 E CA 1.256 57.634 56.400 -0.036 0.000 0.801 114 E CB -0.364 29.347 29.700 0.019 0.000 0.746 114 E HN 0.611 nan 8.360 nan 0.000 0.450 115 L N 0.772 121.846 121.223 -0.248 0.000 2.042 115 L HA -0.241 4.102 4.340 0.005 0.000 0.210 115 L C 2.577 179.224 176.870 -0.371 0.000 1.076 115 L CA 1.306 55.972 54.840 -0.290 0.000 0.749 115 L CB -0.358 41.483 42.059 -0.363 0.000 0.893 115 L HN 0.066 nan 8.230 nan 0.000 0.432 116 K N 0.038 120.088 120.400 -0.583 0.000 2.026 116 K HA -0.162 4.161 4.320 0.005 0.000 0.208 116 K C 1.878 178.287 176.600 -0.319 0.000 1.048 116 K CA 1.577 57.520 56.287 -0.573 0.000 0.929 116 K CB -0.198 31.826 32.500 -0.794 0.000 0.713 116 K HN -0.001 nan 8.250 nan 0.000 0.439 117 F N 0.705 120.574 119.950 -0.135 0.000 2.186 117 F HA -0.108 4.422 4.527 0.005 0.000 0.299 117 F C 2.341 178.087 175.800 -0.091 0.000 1.090 117 F CA 1.255 59.203 58.000 -0.087 0.000 1.307 117 F CB -1.178 37.788 39.000 -0.057 0.000 1.019 117 F HN 0.034 nan 8.300 nan 0.000 0.489 118 T N -0.329 114.259 114.554 0.057 0.000 2.737 118 T HA -0.167 4.186 4.350 0.005 0.000 0.265 118 T C 2.315 176.971 174.700 -0.074 0.000 1.038 118 T CA 1.824 63.918 62.100 -0.010 0.000 1.144 118 T CB -0.577 68.269 68.868 -0.036 0.000 0.866 118 T HN 0.392 nan 8.240 nan 0.000 0.434 119 S N 1.184 116.811 115.700 -0.122 0.000 2.383 119 S HA -0.084 4.389 4.470 0.005 0.000 0.227 119 S C 2.286 176.813 174.600 -0.122 0.000 1.026 119 S CA 1.353 59.462 58.200 -0.151 0.000 0.981 119 S CB -0.670 62.417 63.200 -0.188 0.000 0.818 119 S HN 0.372 nan 8.310 nan 0.000 0.472 120 S N 1.469 117.124 115.700 -0.075 0.000 2.356 120 S HA -0.093 4.380 4.470 0.005 0.000 0.223 120 S C 1.945 176.519 174.600 -0.043 0.000 1.032 120 S CA 1.483 59.660 58.200 -0.038 0.000 1.005 120 S CB -0.616 62.607 63.200 0.038 0.000 0.867 120 S HN 0.637 nan 8.310 nan 0.000 0.449 121 M N 0.916 120.501 119.600 -0.026 0.000 2.108 121 M HA -0.090 4.393 4.480 0.005 0.000 0.261 121 M C 1.893 178.139 176.300 -0.089 0.000 1.066 121 M CA 1.786 57.071 55.300 -0.025 0.000 1.107 121 M CB -0.378 32.224 32.600 0.005 0.000 1.356 121 M HN 0.300 nan 8.290 nan 0.000 0.406 122 V N 0.525 120.318 119.914 -0.201 0.000 2.490 122 V HA -0.282 3.841 4.120 0.005 0.000 0.250 122 V C 2.300 178.173 176.094 -0.368 0.000 1.061 122 V CA 2.163 64.182 62.300 -0.468 0.000 1.064 122 V CB -0.873 30.582 31.823 -0.612 0.000 0.670 122 V HN 0.626 nan 8.190 nan 0.000 0.461 123 Q N -0.299 119.376 119.800 -0.208 0.000 2.123 123 Q HA -0.144 4.199 4.340 0.005 0.000 0.199 123 Q C 2.354 178.287 176.000 -0.113 0.000 0.966 123 Q CA 1.796 57.512 55.803 -0.145 0.000 0.845 123 Q CB -0.015 28.662 28.738 -0.101 0.000 0.907 123 Q HN 0.648 nan 8.270 nan 0.000 0.439 124 S N -0.523 115.122 115.700 -0.091 0.000 2.355 124 S HA -0.108 4.365 4.470 0.005 0.000 0.222 124 S C 1.929 176.464 174.600 -0.108 0.000 1.031 124 S CA 1.209 59.356 58.200 -0.088 0.000 0.993 124 S CB -0.215 62.958 63.200 -0.045 0.000 0.859 124 S HN 0.220 nan 8.310 nan 0.000 0.453 125 V N 1.854 121.762 119.914 -0.009 0.000 2.307 125 V HA -0.122 4.001 4.120 0.005 0.000 0.245 125 V C 2.679 178.842 176.094 0.115 0.000 1.045 125 V CA 1.972 64.350 62.300 0.129 0.000 1.024 125 V CB -1.536 30.485 31.823 0.331 0.000 0.651 125 V HN 0.584 nan 8.190 nan 0.000 0.449 126 G N -0.580 108.300 108.800 0.132 0.000 2.440 126 G HA2 -0.272 3.691 3.960 0.005 0.000 0.218 126 G HA3 -0.272 3.691 3.960 0.005 0.000 0.218 126 G C 1.703 176.580 174.900 -0.038 0.000 1.154 126 G CA 1.693 46.877 45.100 0.139 0.000 0.767 126 G HN 0.471 nan 8.290 nan 0.000 0.552 127 T N 1.164 115.650 114.554 -0.113 0.000 2.737 127 T HA -0.103 4.250 4.350 0.005 0.000 0.265 127 T C 2.373 176.951 174.700 -0.204 0.000 1.038 127 T CA 1.163 63.174 62.100 -0.147 0.000 1.144 127 T CB -0.238 68.543 68.868 -0.144 0.000 0.866 127 T HN 0.206 nan 8.240 nan 0.000 0.434 128 N N 1.190 119.662 118.700 -0.380 0.000 2.166 128 N HA -0.027 4.716 4.740 0.005 0.000 0.186 128 N C 1.791 177.055 175.510 -0.409 0.000 1.019 128 N CA 0.671 53.307 53.050 -0.689 0.000 0.856 128 N CB -0.495 37.048 38.487 -1.573 0.000 0.993 128 N HN 0.198 nan 8.380 nan 0.000 0.426 129 L N 2.176 123.304 121.223 -0.158 0.000 2.017 129 L HA -0.114 4.229 4.340 0.005 0.000 0.208 129 L C 2.264 179.328 176.870 0.323 0.000 1.073 129 L CA 1.777 56.761 54.840 0.240 0.000 0.745 129 L CB -0.629 41.612 42.059 0.303 0.000 0.894 129 L HN 0.067 nan 8.230 nan 0.000 0.432 130 K N -0.866 119.638 120.400 0.173 0.000 2.057 130 K HA -0.184 4.139 4.320 0.005 0.000 0.207 130 K C 1.805 178.518 176.600 0.188 0.000 1.049 130 K CA 1.478 57.888 56.287 0.205 0.000 0.931 130 K CB -0.086 32.367 32.500 -0.078 0.000 0.714 130 K HN 0.342 nan 8.250 nan 0.000 0.440 131 E N 0.732 120.974 120.200 0.070 0.000 2.268 131 E HA -0.110 4.243 4.350 0.005 0.000 0.195 131 E C 1.985 178.650 176.600 0.108 0.000 0.995 131 E CA 1.217 57.648 56.400 0.052 0.000 0.836 131 E CB -0.066 29.613 29.700 -0.035 0.000 0.763 131 E HN 0.482 nan 8.360 nan 0.000 0.491 132 S N -0.508 115.296 115.700 0.175 0.000 2.419 132 S HA -0.056 4.417 4.470 0.005 0.000 0.233 132 S C 1.750 176.495 174.600 0.242 0.000 1.016 132 S CA 1.318 59.661 58.200 0.239 0.000 0.974 132 S CB -0.116 63.295 63.200 0.351 0.000 0.786 132 S HN 0.334 nan 8.310 nan 0.000 0.492 133 G N 0.204 109.165 108.800 0.269 0.000 2.184 133 G HA2 -0.228 3.735 3.960 0.005 0.000 0.206 133 G HA3 -0.228 3.735 3.960 0.005 0.000 0.206 133 G C -0.057 175.056 174.900 0.355 0.000 0.995 133 G CA -0.165 45.080 45.100 0.240 0.000 0.651 133 G HN 0.714 nan 8.290 nan 0.000 0.511 134 F N 3.775 123.864 119.950 0.231 0.000 2.629 134 F HA 0.383 4.912 4.527 0.003 0.000 0.377 134 F C 1.316 177.162 175.800 0.077 0.000 1.101 134 F CA 0.896 58.977 58.000 0.136 0.000 1.301 134 F CB 0.535 39.608 39.000 0.122 0.000 1.062 134 F HN 0.408 nan 8.300 nan 0.000 0.583 135 H N 3.606 122.050 119.070 -1.044 0.000 3.038 135 H HA 0.325 4.885 4.556 0.007 0.000 0.238 135 H C 0.404 175.132 175.328 -1.000 0.000 1.246 135 H CA -0.074 55.403 56.048 -0.952 0.000 0.966 135 H CB -0.875 28.631 29.762 -0.426 0.000 2.394 135 H HN 0.686 nan 8.280 nan 0.000 0.633 136 G N 0.763 108.547 108.800 -1.694 0.000 2.714 136 G HA2 0.450 4.413 3.960 0.005 0.000 0.197 136 G HA3 0.450 4.413 3.960 0.005 0.000 0.197 136 G C -0.655 173.904 174.900 -0.569 0.000 1.449 136 G CA -0.371 44.190 45.100 -0.898 0.000 1.065 136 G HN 0.094 nan 8.290 nan 0.000 0.575 137 V N 0.331 120.173 119.914 -0.120 0.000 2.483 137 V HA 0.452 4.575 4.120 0.005 0.000 0.295 137 V C -0.577 175.634 176.094 0.196 0.000 1.035 137 V CA -0.575 61.728 62.300 0.004 0.000 0.896 137 V CB 1.400 33.219 31.823 -0.006 0.000 0.986 137 V HN 0.530 nan 8.190 nan 0.000 0.447 138 L N 6.421 127.737 121.223 0.155 0.000 2.287 138 L HA 0.651 4.994 4.340 0.005 0.000 0.287 138 L C -0.471 176.400 176.870 0.003 0.000 1.022 138 L CA 0.161 55.055 54.840 0.090 0.000 0.814 138 L CB 1.543 43.674 42.059 0.120 0.000 1.217 138 L HN 0.443 nan 8.230 nan 0.000 0.420 139 V N 6.010 125.900 119.914 -0.040 0.000 2.398 139 V HA 0.512 4.635 4.120 0.005 0.000 0.286 139 V C -0.243 175.799 176.094 -0.088 0.000 1.026 139 V CA -0.662 61.613 62.300 -0.041 0.000 0.868 139 V CB 1.629 33.438 31.823 -0.024 0.000 0.982 139 V HN 0.535 nan 8.190 nan 0.000 0.443 140 V N 6.495 126.365 119.914 -0.073 0.000 2.417 140 V HA 0.519 4.642 4.120 0.005 0.000 0.291 140 V C -0.216 175.860 176.094 -0.029 0.000 1.024 140 V CA -0.413 61.840 62.300 -0.078 0.000 0.861 140 V CB 1.813 33.600 31.823 -0.060 0.000 0.985 140 V HN 0.688 nan 8.190 nan 0.000 0.436 141 I N 4.062 124.620 120.570 -0.020 0.000 2.355 141 I HA 0.666 4.839 4.170 0.005 0.000 0.288 141 I C 0.162 176.297 176.117 0.030 0.000 0.999 141 I CA 0.410 61.705 61.300 -0.009 0.000 1.163 141 I CB 1.690 39.677 38.000 -0.022 0.000 1.316 141 I HN 0.744 nan 8.210 nan 0.000 0.454 142 S N 4.776 120.508 115.700 0.053 0.000 2.714 142 S HA 0.552 5.025 4.470 0.005 0.000 0.280 142 S C -1.940 172.724 174.600 0.106 0.000 1.200 142 S CA -0.671 57.578 58.200 0.082 0.000 0.900 142 S CB 1.654 64.919 63.200 0.108 0.000 1.235 142 S HN 0.667 nan 8.310 nan 0.000 0.512 143 N N 1.410 120.171 118.700 0.101 0.000 2.777 143 N HA 0.421 5.164 4.740 0.005 0.000 0.260 143 N C -3.221 172.337 175.510 0.080 0.000 1.113 143 N CA -0.886 52.229 53.050 0.109 0.000 0.996 143 N CB 1.635 40.187 38.487 0.108 0.000 1.584 143 N HN 0.390 nan 8.380 nan 0.000 0.573 144 P HA 0.121 nan 4.420 nan 0.000 0.282 144 P C 0.871 178.240 177.300 0.114 0.000 1.274 144 P CA -0.409 62.752 63.100 0.103 0.000 0.770 144 P CB 1.688 33.444 31.700 0.093 0.000 0.867 145 V N 3.275 123.275 119.914 0.143 0.000 2.392 145 V HA -0.222 3.901 4.120 0.005 0.000 0.249 145 V C 1.618 177.761 176.094 0.082 0.000 1.059 145 V CA 2.153 64.518 62.300 0.110 0.000 1.051 145 V CB -0.489 31.394 31.823 0.099 0.000 0.658 145 V HN 0.491 nan 8.190 nan 0.000 0.455 146 D N -0.480 119.981 120.400 0.102 0.000 2.123 146 D HA -0.119 4.524 4.640 0.005 0.000 0.200 146 D C 2.188 178.506 176.300 0.029 0.000 0.976 146 D CA 1.616 55.665 54.000 0.082 0.000 0.831 146 D CB -0.102 40.777 40.800 0.132 0.000 0.974 146 D HN 0.456 nan 8.370 nan 0.000 0.469 147 V N 2.169 122.133 119.914 0.085 0.000 2.295 147 V HA -0.203 3.920 4.120 0.005 0.000 0.246 147 V C 2.530 178.697 176.094 0.121 0.000 1.049 147 V CA 1.038 63.420 62.300 0.136 0.000 1.024 147 V CB -0.262 31.653 31.823 0.152 0.000 0.648 147 V HN 0.173 nan 8.190 nan 0.000 0.447 148 I N 0.231 120.854 120.570 0.087 0.000 2.315 148 I HA -0.176 3.997 4.170 0.005 0.000 0.248 148 I C 2.514 178.709 176.117 0.130 0.000 1.117 148 I CA 1.708 63.067 61.300 0.098 0.000 1.404 148 I CB -1.698 36.377 38.000 0.126 0.000 1.071 148 I HN 0.347 nan 8.210 nan 0.000 0.419 149 T N 1.474 116.034 114.554 0.010 0.000 2.708 149 T HA -0.116 4.237 4.350 0.005 0.000 0.266 149 T C 2.077 176.553 174.700 -0.373 0.000 1.037 149 T CA 1.652 63.661 62.100 -0.152 0.000 1.146 149 T CB -0.266 68.402 68.868 -0.332 0.000 0.865 149 T HN 0.452 nan 8.240 nan 0.000 0.435 150 A N 0.998 123.513 122.820 -0.509 0.000 1.930 150 A HA 0.020 4.343 4.320 0.005 0.000 0.217 150 A C 2.221 179.835 177.584 0.051 0.000 1.175 150 A CA 1.066 52.835 52.037 -0.448 0.000 0.627 150 A CB -0.735 17.937 19.000 -0.547 0.000 0.815 150 A HN 0.378 nan 8.150 nan 0.000 0.443 151 L N -1.730 119.624 121.223 0.219 0.000 2.017 151 L HA -0.043 4.300 4.340 0.005 0.000 0.208 151 L C 2.154 179.099 176.870 0.124 0.000 1.073 151 L CA 1.801 56.781 54.840 0.234 0.000 0.745 151 L CB -0.797 41.300 42.059 0.063 0.000 0.894 151 L HN 0.359 nan 8.230 nan 0.000 0.432 152 F N -0.446 119.531 119.950 0.046 0.000 2.171 152 F HA -0.222 4.309 4.527 0.007 0.000 0.300 152 F C 2.716 178.524 175.800 0.013 0.000 1.090 152 F CA 1.715 59.725 58.000 0.017 0.000 1.293 152 F CB -0.521 38.483 39.000 0.006 0.000 1.013 152 F HN 0.248 nan 8.300 nan 0.000 0.486 153 Q N -0.425 119.512 119.800 0.227 0.000 2.084 153 Q HA -0.265 4.078 4.340 0.005 0.000 0.202 153 Q C 2.189 178.286 176.000 0.163 0.000 0.978 153 Q CA 1.972 57.889 55.803 0.190 0.000 0.844 153 Q CB -0.562 28.297 28.738 0.201 0.000 0.898 153 Q HN 0.530 nan 8.270 nan 0.000 0.426 154 H N -0.290 118.848 119.070 0.113 0.000 2.319 154 H HA -0.088 4.471 4.556 0.005 0.000 0.299 154 H C 1.982 177.326 175.328 0.026 0.000 1.092 154 H CA 2.264 58.377 56.048 0.109 0.000 1.302 154 H CB -0.002 29.882 29.762 0.204 0.000 1.373 154 H HN 0.056 nan 8.280 nan 0.000 0.497 155 V N 0.048 119.983 119.914 0.034 0.000 2.379 155 V HA -0.213 3.910 4.120 0.005 0.000 0.245 155 V C 2.637 178.638 176.094 -0.155 0.000 1.044 155 V CA 2.008 64.263 62.300 -0.075 0.000 1.036 155 V CB -0.755 31.030 31.823 -0.064 0.000 0.664 155 V HN 0.793 nan 8.190 nan 0.000 0.453 156 T N -2.210 112.224 114.554 -0.200 0.000 2.857 156 T HA 0.118 4.471 4.350 0.005 0.000 0.266 156 T C 1.734 176.162 174.700 -0.453 0.000 1.048 156 T CA 1.251 63.048 62.100 -0.505 0.000 1.139 156 T CB -0.113 68.102 68.868 -1.088 0.000 0.874 156 T HN 1.022 nan 8.240 nan 0.000 0.455 157 G N 0.958 109.621 108.800 -0.229 0.000 2.159 157 G HA2 -0.192 3.771 3.960 0.005 0.000 0.256 157 G HA3 -0.192 3.771 3.960 0.005 0.000 0.256 157 G C -0.092 174.850 174.900 0.070 0.000 0.977 157 G CA -0.128 44.924 45.100 -0.080 0.000 0.652 157 G HN 0.493 nan 8.290 nan 0.000 0.531 158 F N 1.480 121.463 119.950 0.055 0.000 2.506 158 F HA 0.420 4.951 4.527 0.006 0.000 0.351 158 F C -1.268 174.530 175.800 -0.004 0.000 1.136 158 F CA -2.579 55.437 58.000 0.025 0.000 1.298 158 F CB -0.137 38.893 39.000 0.050 0.000 1.145 158 F HN -0.119 nan 8.300 nan 0.000 0.593 159 P HA 0.021 nan 4.420 nan 0.000 0.264 159 P C 0.142 177.431 177.300 -0.019 0.000 1.183 159 P CA 0.317 63.417 63.100 -0.001 0.000 0.763 159 P CB 0.477 32.069 31.700 -0.180 0.000 0.807 160 A N 3.791 126.666 122.820 0.091 0.000 1.948 160 A HA -0.253 4.070 4.320 0.005 0.000 0.220 160 A C 1.780 179.432 177.584 0.114 0.000 1.177 160 A CA 2.191 54.322 52.037 0.157 0.000 0.636 160 A CB -1.751 17.313 19.000 0.106 0.000 0.815 160 A HN 0.823 nan 8.150 nan 0.000 0.449 161 H N -1.647 117.459 119.070 0.059 0.000 2.545 161 H HA 0.133 4.692 4.556 0.004 0.000 0.282 161 H C 1.407 176.760 175.328 0.042 0.000 1.020 161 H CA 1.520 57.584 56.048 0.025 0.000 1.243 161 H CB -0.128 29.627 29.762 -0.012 0.000 1.377 161 H HN 0.422 nan 8.280 nan 0.000 0.581 162 K N 0.646 120.861 120.400 -0.309 0.000 2.358 162 K HA 0.227 4.550 4.320 0.005 0.000 0.197 162 K C -0.760 175.839 176.600 -0.001 0.000 1.025 162 K CA -0.005 56.164 56.287 -0.196 0.000 1.104 162 K CB 1.278 33.567 32.500 -0.352 0.000 0.855 162 K HN 0.114 nan 8.250 nan 0.000 0.531 163 V N 3.639 123.616 119.914 0.104 0.000 2.409 163 V HA 0.405 4.528 4.120 0.005 0.000 0.290 163 V C -0.354 175.867 176.094 0.212 0.000 1.017 163 V CA -0.881 61.520 62.300 0.168 0.000 0.841 163 V CB 1.185 33.144 31.823 0.226 0.000 1.003 163 V HN 0.134 nan 8.190 nan 0.000 0.426 164 I N 1.525 122.173 120.570 0.131 0.000 2.934 164 I HA 1.035 5.208 4.170 0.005 0.000 0.306 164 I C 0.127 176.285 176.117 0.069 0.000 1.110 164 I CA -0.761 60.632 61.300 0.155 0.000 1.019 164 I CB 2.602 40.671 38.000 0.115 0.000 1.227 164 I HN 0.576 nan 8.210 nan 0.000 0.434 165 G N 0.970 109.818 108.800 0.079 0.000 2.489 165 G HA2 0.454 4.417 3.960 0.005 0.000 0.327 165 G HA3 0.454 4.417 3.960 0.005 0.000 0.327 165 G C 0.659 175.565 174.900 0.011 0.000 1.189 165 G CA 0.022 45.138 45.100 0.026 0.000 0.962 165 G HN 0.862 nan 8.290 nan 0.000 0.486 166 T N -1.548 112.989 114.554 -0.028 0.000 2.915 166 T HA 0.223 4.576 4.350 0.005 0.000 0.269 166 T C 1.996 176.646 174.700 -0.084 0.000 1.071 166 T CA 1.375 63.440 62.100 -0.059 0.000 1.132 166 T CB -0.692 68.124 68.868 -0.087 0.000 0.878 166 T HN 2.153 nan 8.240 nan 0.000 0.479 167 G N 1.807 110.553 108.800 -0.090 0.000 2.634 167 G HA2 -0.390 3.573 3.960 0.005 0.000 0.309 167 G HA3 -0.390 3.573 3.960 0.005 0.000 0.309 167 G C 0.938 175.740 174.900 -0.162 0.000 1.265 167 G CA 1.704 46.765 45.100 -0.065 0.000 0.998 167 G HN 1.234 nan 8.290 nan 0.000 0.551 168 T N -0.807 113.717 114.554 -0.049 0.000 3.235 168 T HA 0.428 4.781 4.350 0.005 0.000 0.251 168 T C 2.091 176.761 174.700 -0.051 0.000 1.060 168 T CA 1.107 63.190 62.100 -0.028 0.000 0.949 168 T CB 0.414 69.278 68.868 -0.007 0.000 1.020 168 T HN 0.813 nan 8.240 nan 0.000 0.564 169 L N 0.788 121.971 121.223 -0.067 0.000 2.083 169 L HA 0.157 4.500 4.340 0.005 0.000 0.209 169 L C 2.016 178.855 176.870 -0.051 0.000 1.083 169 L CA 1.391 56.205 54.840 -0.043 0.000 0.752 169 L CB -0.812 41.224 42.059 -0.038 0.000 0.899 169 L HN 0.424 nan 8.230 nan 0.000 0.433 170 L N -1.107 120.061 121.223 -0.091 0.000 2.179 170 L HA -0.091 4.252 4.340 0.005 0.000 0.208 170 L C 1.952 178.813 176.870 -0.015 0.000 1.096 170 L CA 1.668 56.472 54.840 -0.059 0.000 0.779 170 L CB -0.812 41.193 42.059 -0.090 0.000 0.922 170 L HN 0.302 nan 8.230 nan 0.000 0.443 171 D N -1.073 119.330 120.400 0.005 0.000 2.183 171 D HA -0.126 4.517 4.640 0.005 0.000 0.203 171 D C 1.823 178.110 176.300 -0.023 0.000 0.969 171 D CA 1.636 55.652 54.000 0.027 0.000 0.842 171 D CB 0.047 40.886 40.800 0.065 0.000 0.957 171 D HN 0.396 nan 8.370 nan 0.000 0.484 172 T N 1.354 115.887 114.554 -0.036 0.000 2.708 172 T HA -0.120 4.233 4.350 0.005 0.000 0.266 172 T C 2.169 176.842 174.700 -0.045 0.000 1.037 172 T CA 1.403 63.469 62.100 -0.056 0.000 1.146 172 T CB -0.223 68.628 68.868 -0.030 0.000 0.865 172 T HN 0.175 nan 8.240 nan 0.000 0.435 173 A N 1.634 124.439 122.820 -0.026 0.000 1.972 173 A HA -0.116 4.207 4.320 0.005 0.000 0.219 173 A C 2.382 179.964 177.584 -0.003 0.000 1.169 173 A CA 1.337 53.366 52.037 -0.014 0.000 0.635 173 A CB -0.444 18.552 19.000 -0.007 0.000 0.810 173 A HN 0.420 nan 8.150 nan 0.000 0.446 174 R N -1.449 119.050 120.500 -0.001 0.000 2.093 174 R HA 0.006 4.349 4.340 0.005 0.000 0.224 174 R C 2.300 178.612 176.300 0.020 0.000 1.101 174 R CA 1.212 57.319 56.100 0.012 0.000 0.979 174 R CB -0.339 29.969 30.300 0.012 0.000 0.877 174 R HN 0.570 nan 8.270 nan 0.000 0.441 175 M N 1.244 120.842 119.600 -0.004 0.000 2.132 175 M HA -0.190 4.293 4.480 0.005 0.000 0.263 175 M C 1.683 178.004 176.300 0.035 0.000 1.065 175 M CA 1.879 57.179 55.300 0.001 0.000 1.122 175 M CB -0.272 32.267 32.600 -0.102 0.000 1.365 175 M HN 0.134 nan 8.290 nan 0.000 0.411 176 Q N -0.429 119.373 119.800 0.003 0.000 2.124 176 Q HA -0.209 4.134 4.340 0.005 0.000 0.202 176 Q C 2.232 178.257 176.000 0.041 0.000 0.977 176 Q CA 1.823 57.634 55.803 0.013 0.000 0.850 176 Q CB -0.303 28.424 28.738 -0.018 0.000 0.901 176 Q HN 0.550 nan 8.270 nan 0.000 0.429 177 R N 0.350 120.874 120.500 0.039 0.000 2.073 177 R HA -0.148 4.195 4.340 0.005 0.000 0.234 177 R C 2.154 178.496 176.300 0.070 0.000 1.134 177 R CA 1.330 57.458 56.100 0.046 0.000 0.952 177 R CB -0.240 30.082 30.300 0.037 0.000 0.850 177 R HN 0.238 nan 8.270 nan 0.000 0.433 178 A N 0.260 123.130 122.820 0.084 0.000 1.873 178 A HA -0.088 4.235 4.320 0.005 0.000 0.215 178 A C 2.278 179.951 177.584 0.148 0.000 1.186 178 A CA 1.540 53.641 52.037 0.108 0.000 0.616 178 A CB -0.582 18.491 19.000 0.122 0.000 0.823 178 A HN 0.233 nan 8.150 nan 0.000 0.442 179 V N 0.014 120.043 119.914 0.192 0.000 2.343 179 V HA -0.167 3.956 4.120 0.005 0.000 0.247 179 V C 2.799 179.067 176.094 0.289 0.000 1.051 179 V CA 1.887 64.357 62.300 0.284 0.000 1.036 179 V CB -1.435 30.549 31.823 0.268 0.000 0.654 179 V HN 0.621 nan 8.190 nan 0.000 0.451 180 G N -0.503 108.400 108.800 0.171 0.000 2.459 180 G HA2 -0.247 3.716 3.960 0.005 0.000 0.217 180 G HA3 -0.247 3.716 3.960 0.005 0.000 0.217 180 G C 1.467 176.446 174.900 0.132 0.000 1.183 180 G CA 0.898 46.079 45.100 0.136 0.000 0.776 180 G HN 0.556 nan 8.290 nan 0.000 0.552 181 E N 0.497 120.755 120.200 0.098 0.000 2.110 181 E HA -0.047 4.306 4.350 0.005 0.000 0.193 181 E C 2.924 179.555 176.600 0.051 0.000 0.988 181 E CA 0.661 57.099 56.400 0.064 0.000 0.804 181 E CB -0.171 29.557 29.700 0.046 0.000 0.745 181 E HN 0.415 nan 8.360 nan 0.000 0.458 182 A N 0.655 123.512 122.820 0.061 0.000 1.877 182 A HA -0.149 4.174 4.320 0.005 0.000 0.216 182 A C 1.562 179.032 177.584 -0.190 0.000 1.186 182 A CA 1.250 53.242 52.037 -0.075 0.000 0.620 182 A CB -0.498 18.445 19.000 -0.095 0.000 0.822 182 A HN 0.215 nan 8.150 nan 0.000 0.443 183 F N -0.551 119.406 119.950 0.011 0.000 2.641 183 F HA 0.208 4.738 4.527 0.005 0.000 0.302 183 F C 0.427 176.230 175.800 0.005 0.000 1.098 183 F CA -0.041 57.962 58.000 0.006 0.000 1.318 183 F CB 0.109 39.114 39.000 0.007 0.000 1.035 183 F HN 0.221 nan 8.300 nan 0.000 0.551 184 D N 1.902 122.383 120.400 0.135 0.000 2.735 184 D HA -0.215 4.428 4.640 0.005 0.000 0.235 184 D C -0.561 175.792 176.300 0.089 0.000 1.175 184 D CA 0.654 54.704 54.000 0.083 0.000 0.683 184 D CB -0.924 39.907 40.800 0.052 0.000 1.008 184 D HN 0.238 nan 8.370 nan 0.000 0.416 185 L N -0.029 121.254 121.223 0.100 0.000 2.279 185 L HA 0.431 4.774 4.340 0.005 0.000 0.262 185 L C 0.439 177.335 176.870 0.043 0.000 1.019 185 L CA -1.191 53.688 54.840 0.066 0.000 0.823 185 L CB 1.369 43.465 42.059 0.062 0.000 1.358 185 L HN -0.066 nan 8.230 nan 0.000 0.432 186 D N 1.600 122.013 120.400 0.022 0.000 2.343 186 D HA 0.112 4.755 4.640 0.005 0.000 0.255 186 D C -1.710 174.595 176.300 0.008 0.000 1.187 186 D CA -1.882 52.125 54.000 0.012 0.000 0.875 186 D CB 1.456 42.257 40.800 0.002 0.000 1.136 186 D HN 0.124 nan 8.370 nan 0.000 0.469 187 P HA -0.178 nan 4.420 nan 0.000 0.216 187 P C 0.976 178.269 177.300 -0.012 0.000 1.150 187 P CA 1.132 64.236 63.100 0.006 0.000 0.843 187 P CB 0.175 31.881 31.700 0.010 0.000 0.787 188 R N -0.475 120.016 120.500 -0.015 0.000 2.241 188 R HA 0.022 4.365 4.340 0.005 0.000 0.224 188 R C 2.118 178.398 176.300 -0.034 0.000 1.101 188 R CA 1.017 57.103 56.100 -0.024 0.000 0.995 188 R CB -0.625 29.665 30.300 -0.017 0.000 0.870 188 R HN 0.184 nan 8.270 nan 0.000 0.463 189 S N 0.151 115.832 115.700 -0.032 0.000 2.558 189 S HA 0.074 4.547 4.470 0.005 0.000 0.217 189 S C 0.442 175.003 174.600 -0.066 0.000 0.975 189 S CA 0.023 58.196 58.200 -0.044 0.000 0.912 189 S CB 0.516 63.695 63.200 -0.035 0.000 0.776 189 S HN -0.048 nan 8.310 nan 0.000 0.526 190 V N 3.435 123.310 119.914 -0.065 0.000 2.385 190 V HA 0.352 4.475 4.120 0.005 0.000 0.269 190 V C 0.487 176.514 176.094 -0.113 0.000 1.043 190 V CA -0.595 61.655 62.300 -0.083 0.000 0.906 190 V CB 0.910 32.704 31.823 -0.049 0.000 0.995 190 V HN 0.416 nan 8.190 nan 0.000 0.467 191 S N 3.977 119.594 115.700 -0.138 0.000 2.730 191 S HA 0.977 5.450 4.470 0.005 0.000 0.284 191 S C 0.174 174.605 174.600 -0.282 0.000 1.153 191 S CA 0.083 58.157 58.200 -0.210 0.000 0.995 191 S CB 1.806 64.898 63.200 -0.180 0.000 1.058 191 S HN 2.065 nan 8.310 nan 0.000 0.552 192 G N -0.495 107.989 108.800 -0.527 0.000 2.479 192 G HA2 0.261 4.224 3.960 0.005 0.000 0.686 192 G HA3 0.261 4.224 3.960 0.005 0.000 0.686 192 G C -1.701 172.676 174.900 -0.871 0.000 1.295 192 G CA -0.660 44.063 45.100 -0.629 0.000 0.922 192 G HN 1.072 nan 8.290 nan 0.000 0.582 193 Y N -0.862 119.322 120.300 -0.194 0.000 2.625 193 Y HA 0.688 5.240 4.550 0.004 0.000 0.338 193 Y C -0.012 175.683 175.900 -0.341 0.000 1.123 193 Y CA -1.298 56.658 58.100 -0.240 0.000 1.046 193 Y CB 1.710 40.013 38.460 -0.261 0.000 1.299 193 Y HN 0.576 nan 8.280 nan 0.000 0.464 194 N N 1.133 119.757 118.700 -0.125 0.000 2.424 194 N HA 0.649 5.392 4.740 0.005 0.000 0.271 194 N C -1.383 173.935 175.510 -0.321 0.000 0.985 194 N CA -0.378 52.503 53.050 -0.282 0.000 0.921 194 N CB 0.956 39.331 38.487 -0.186 0.000 1.149 194 N HN 0.472 nan 8.380 nan 0.000 0.492 195 L N 0.736 121.584 121.223 -0.624 0.000 2.286 195 L HA 0.857 5.200 4.340 0.005 0.000 0.265 195 L C 1.201 177.874 176.870 -0.329 0.000 1.012 195 L CA -0.778 53.765 54.840 -0.495 0.000 0.818 195 L CB 1.418 43.134 42.059 -0.571 0.000 1.337 195 L HN 0.688 nan 8.230 nan 0.000 0.438 196 G N 0.682 109.456 108.800 -0.044 0.000 2.475 196 G HA2 -0.200 3.763 3.960 0.005 0.000 0.223 196 G HA3 -0.200 3.763 3.960 0.005 0.000 0.223 196 G C -0.615 174.348 174.900 0.104 0.000 1.201 196 G CA -0.305 44.855 45.100 0.101 0.000 0.962 196 G HN 0.700 nan 8.290 nan 0.000 0.586 197 E N 0.799 121.077 120.200 0.129 0.000 2.089 197 E HA 0.403 4.756 4.350 0.005 0.000 0.284 197 E C -0.124 176.563 176.600 0.145 0.000 1.023 197 E CA -0.529 55.956 56.400 0.142 0.000 0.819 197 E CB 0.243 30.035 29.700 0.153 0.000 1.076 197 E HN 0.603 nan 8.360 nan 0.000 0.396 198 H N 3.433 122.541 119.070 0.063 0.000 3.004 198 H HA 0.175 4.735 4.556 0.006 0.000 0.316 198 H C 1.001 176.365 175.328 0.060 0.000 1.014 198 H CA 1.880 57.955 56.048 0.046 0.000 1.454 198 H CB 0.592 30.373 29.762 0.033 0.000 1.472 198 H HN 0.807 nan 8.280 nan 0.000 0.571 199 G N 1.782 110.274 108.800 -0.514 0.000 2.259 199 G HA2 -0.304 3.659 3.960 0.005 0.000 0.217 199 G HA3 -0.304 3.659 3.960 0.005 0.000 0.217 199 G C 0.617 175.463 174.900 -0.090 0.000 1.001 199 G CA 0.759 45.652 45.100 -0.346 0.000 0.627 199 G HN 1.066 nan 8.290 nan 0.000 0.501 200 N N -0.549 118.155 118.700 0.006 0.000 2.996 200 N HA 0.386 5.129 4.740 0.005 0.000 0.319 200 N C 1.651 177.242 175.510 0.136 0.000 1.045 200 N CA 1.257 54.359 53.050 0.086 0.000 1.512 200 N CB -0.644 37.914 38.487 0.118 0.000 0.896 200 N HN 1.293 nan 8.380 nan 0.000 1.366 201 S N 1.376 117.191 115.700 0.193 0.000 2.851 201 S HA 0.194 4.667 4.470 0.005 0.000 0.227 201 S C 0.413 175.127 174.600 0.190 0.000 0.958 201 S CA 0.455 58.762 58.200 0.178 0.000 0.990 201 S CB -1.152 62.115 63.200 0.111 0.000 0.790 201 S HN 0.855 nan 8.310 nan 0.000 0.509 202 Q N 1.184 121.083 119.800 0.165 0.000 2.306 202 Q HA 0.627 4.970 4.340 0.005 0.000 0.241 202 Q C -0.362 175.761 176.000 0.205 0.000 0.948 202 Q CA -0.863 55.035 55.803 0.159 0.000 0.886 202 Q CB 0.115 28.891 28.738 0.062 0.000 1.227 202 Q HN 0.510 nan 8.270 nan 0.000 0.457 203 F N -2.127 117.810 119.950 -0.022 0.000 2.613 203 F HA 0.711 5.242 4.527 0.007 0.000 0.314 203 F C -1.253 174.457 175.800 -0.150 0.000 1.075 203 F CA -1.901 56.063 58.000 -0.060 0.000 0.945 203 F CB 0.807 39.786 39.000 -0.035 0.000 1.310 203 F HN 0.321 nan 8.300 nan 0.000 0.467 204 V N 2.447 122.217 119.914 -0.239 0.000 2.470 204 V HA 0.475 4.598 4.120 0.005 0.000 0.276 204 V C 0.622 176.426 176.094 -0.484 0.000 1.040 204 V CA -0.226 61.700 62.300 -0.624 0.000 1.008 204 V CB 0.561 31.614 31.823 -1.282 0.000 0.990 204 V HN 1.029 nan 8.190 nan 0.000 0.477 205 A N 5.363 127.941 122.820 -0.405 0.000 2.915 205 A HA 0.199 4.522 4.320 0.005 0.000 0.292 205 A C 0.781 178.339 177.584 -0.043 0.000 1.632 205 A CA -0.373 51.619 52.037 -0.076 0.000 1.337 205 A CB -0.613 18.353 19.000 -0.055 0.000 1.111 205 A HN 1.021 nan 8.150 nan 0.000 0.569 206 W N 1.307 122.672 121.300 0.108 0.000 2.331 206 W HA -0.276 4.387 4.660 0.005 0.000 0.291 206 W C 2.510 179.058 176.519 0.048 0.000 1.214 206 W CA 1.400 58.784 57.345 0.065 0.000 1.228 206 W CB 0.006 29.511 29.460 0.074 0.000 1.135 206 W HN 0.781 nan 8.180 nan 0.000 0.537 207 S N -0.381 115.483 115.700 0.274 0.000 2.537 207 S HA -0.160 4.313 4.470 0.005 0.000 0.240 207 S C 1.507 176.179 174.600 0.120 0.000 0.981 207 S CA 1.490 59.795 58.200 0.175 0.000 0.948 207 S CB -0.865 62.423 63.200 0.146 0.000 0.759 207 S HN 0.330 nan 8.310 nan 0.000 0.531 208 T N -1.670 112.940 114.554 0.094 0.000 3.001 208 T HA 0.352 4.705 4.350 0.005 0.000 0.251 208 T C 0.335 175.011 174.700 -0.040 0.000 1.040 208 T CA -0.163 61.955 62.100 0.031 0.000 0.985 208 T CB -0.186 68.716 68.868 0.057 0.000 1.011 208 T HN 0.152 nan 8.240 nan 0.000 0.509 209 V N 2.714 122.643 119.914 0.024 0.000 2.455 209 V HA 0.450 4.573 4.120 0.005 0.000 0.273 209 V C 0.129 176.231 176.094 0.013 0.000 1.045 209 V CA -0.568 61.743 62.300 0.018 0.000 0.976 209 V CB 0.270 32.207 31.823 0.190 0.000 0.993 209 V HN 0.389 nan 8.190 nan 0.000 0.475 210 R N 3.414 123.879 120.500 -0.058 0.000 2.621 210 R HA 0.798 5.141 4.340 0.005 0.000 0.292 210 R C -1.322 174.895 176.300 -0.138 0.000 0.969 210 R CA -0.756 55.295 56.100 -0.082 0.000 0.887 210 R CB 2.444 32.700 30.300 -0.074 0.000 1.180 210 R HN 0.619 nan 8.270 nan 0.000 0.450 211 V N 0.230 120.021 119.914 -0.205 0.000 2.577 211 V HA 0.407 4.530 4.120 0.005 0.000 0.303 211 V C 0.408 176.351 176.094 -0.252 0.000 1.042 211 V CA -1.167 60.946 62.300 -0.312 0.000 0.872 211 V CB 1.564 32.967 31.823 -0.701 0.000 0.998 211 V HN 0.920 nan 8.190 nan 0.000 0.423 212 M N 3.257 122.753 119.600 -0.174 0.000 2.302 212 M HA -0.213 4.270 4.480 0.005 0.000 0.200 212 M C 1.328 177.582 176.300 -0.077 0.000 0.366 212 M CA 1.225 56.462 55.300 -0.107 0.000 0.440 212 M CB -1.448 31.091 32.600 -0.102 0.000 1.475 212 M HN 1.891 nan 8.290 nan 0.000 0.905 213 G N -1.203 107.554 108.800 -0.072 0.000 2.212 213 G HA2 -0.256 3.707 3.960 0.005 0.000 0.266 213 G HA3 -0.256 3.707 3.960 0.005 0.000 0.266 213 G C -0.067 174.805 174.900 -0.047 0.000 0.978 213 G CA 0.639 45.709 45.100 -0.050 0.000 0.632 213 G HN 0.537 nan 8.290 nan 0.000 0.537 214 Q N 0.384 120.146 119.800 -0.062 0.000 2.312 214 Q HA 0.458 4.801 4.340 0.005 0.000 0.263 214 Q C -2.738 173.228 176.000 -0.057 0.000 0.995 214 Q CA -2.091 53.682 55.803 -0.049 0.000 0.853 214 Q CB 2.149 30.861 28.738 -0.043 0.000 1.300 214 Q HN 0.154 nan 8.270 nan 0.000 0.448 215 P HA 0.084 nan 4.420 nan 0.000 0.267 215 P C 0.714 178.008 177.300 -0.011 0.000 1.209 215 P CA 0.180 63.274 63.100 -0.010 0.000 0.763 215 P CB 0.458 32.164 31.700 0.011 0.000 0.816 216 I N 4.291 124.858 120.570 -0.005 0.000 2.530 216 I HA -0.238 3.935 4.170 0.005 0.000 0.257 216 I C 1.661 177.772 176.117 -0.010 0.000 1.179 216 I CA 1.267 62.561 61.300 -0.009 0.000 1.440 216 I CB 0.151 38.166 38.000 0.025 0.000 1.087 216 I HN 0.136 nan 8.210 nan 0.000 0.440 217 V N -1.093 118.825 119.914 0.007 0.000 2.287 217 V HA -0.285 3.838 4.120 0.005 0.000 0.248 217 V C 2.577 178.661 176.094 -0.016 0.000 1.053 217 V CA 2.300 64.589 62.300 -0.019 0.000 1.027 217 V CB -2.412 29.427 31.823 0.026 0.000 0.646 217 V HN 0.615 nan 8.190 nan 0.000 0.447 218 T N 0.019 114.574 114.554 0.001 0.000 2.720 218 T HA -0.158 4.195 4.350 0.005 0.000 0.268 218 T C 1.939 176.643 174.700 0.005 0.000 1.037 218 T CA 2.046 64.147 62.100 0.003 0.000 1.144 218 T CB -0.886 67.985 68.868 0.006 0.000 0.864 218 T HN 0.481 nan 8.240 nan 0.000 0.444 219 L N 0.916 122.149 121.223 0.017 0.000 2.191 219 L HA 0.047 4.390 4.340 0.005 0.000 0.212 219 L C 3.267 180.154 176.870 0.029 0.000 1.103 219 L CA 1.097 55.967 54.840 0.049 0.000 0.769 219 L CB -0.909 41.224 42.059 0.124 0.000 0.908 219 L HN 0.412 nan 8.230 nan 0.000 0.438 220 A N -0.075 122.739 122.820 -0.011 0.000 1.930 220 A HA -0.150 4.173 4.320 0.005 0.000 0.215 220 A C 1.909 179.469 177.584 -0.041 0.000 1.176 220 A CA 1.287 53.292 52.037 -0.053 0.000 0.632 220 A CB -0.290 18.637 19.000 -0.122 0.000 0.819 220 A HN 0.310 nan 8.150 nan 0.000 0.445 221 D N 0.799 121.183 120.400 -0.027 0.000 2.149 221 D HA 0.016 4.659 4.640 0.005 0.000 0.198 221 D C 1.400 177.692 176.300 -0.013 0.000 0.990 221 D CA 1.204 55.193 54.000 -0.018 0.000 0.839 221 D CB -0.529 40.266 40.800 -0.009 0.000 0.948 221 D HN 0.463 nan 8.370 nan 0.000 0.460 226 D N 7.131 127.464 120.400 -0.113 0.000 2.467 226 D HA 0.381 5.024 4.640 0.005 0.000 0.220 226 D C 1.079 177.293 176.300 -0.143 0.000 1.103 226 D CA -0.178 53.756 54.000 -0.109 0.000 0.886 226 D CB 0.730 41.490 40.800 -0.067 0.000 1.025 226 D HN 0.558 nan 8.370 nan 0.000 0.514 227 L N 2.506 123.565 121.223 -0.274 0.000 2.043 227 L HA -0.208 4.135 4.340 0.005 0.000 0.212 227 L C 2.358 179.142 176.870 -0.142 0.000 1.075 227 L CA 1.402 55.945 54.840 -0.495 0.000 0.752 227 L CB -0.507 40.922 42.059 -1.050 0.000 0.891 227 L HN 0.426 nan 8.230 nan 0.000 0.432 228 A N 0.194 122.983 122.820 -0.052 0.000 1.908 228 A HA -0.220 4.103 4.320 0.005 0.000 0.218 228 A C 2.560 180.202 177.584 0.097 0.000 1.181 228 A CA 1.990 54.074 52.037 0.078 0.000 0.627 228 A CB -0.716 18.311 19.000 0.045 0.000 0.818 228 A HN 0.429 nan 8.150 nan 0.000 0.445 229 A N -0.244 122.603 122.820 0.046 0.000 1.902 229 A HA -0.074 4.249 4.320 0.005 0.000 0.217 229 A C 2.137 179.775 177.584 0.090 0.000 1.181 229 A CA 1.527 53.595 52.037 0.052 0.000 0.623 229 A CB -0.606 18.402 19.000 0.013 0.000 0.818 229 A HN 0.501 nan 8.150 nan 0.000 0.443 230 I N -0.788 119.843 120.570 0.102 0.000 2.142 230 I HA -0.279 3.894 4.170 0.005 0.000 0.240 230 I C 2.559 178.838 176.117 0.269 0.000 1.078 230 I CA 1.883 63.292 61.300 0.182 0.000 1.343 230 I CB -0.350 37.786 38.000 0.226 0.000 1.046 230 I HN 0.479 nan 8.210 nan 0.000 0.405 231 E N 0.786 121.214 120.200 0.380 0.000 2.097 231 E HA -0.302 4.051 4.350 0.005 0.000 0.196 231 E C 2.286 179.010 176.600 0.206 0.000 1.000 231 E CA 2.021 58.631 56.400 0.349 0.000 0.804 231 E CB -0.010 29.945 29.700 0.425 0.000 0.740 231 E HN 0.554 nan 8.360 nan 0.000 0.454 232 E N 0.823 121.127 120.200 0.173 0.000 2.072 232 E HA -0.242 4.111 4.350 0.005 0.000 0.191 232 E C 1.730 178.406 176.600 0.126 0.000 0.985 232 E CA 1.526 58.008 56.400 0.137 0.000 0.801 232 E CB -0.761 nan 29.700 nan 0.000 0.750 232 E HN 0.342 nan 8.360 nan 0.000 0.452 233 E N 0.725 120.995 120.200 0.117 0.000 2.058 233 E HA -0.072 4.281 4.350 0.005 0.000 0.194 233 E C 2.191 178.850 176.600 0.098 0.000 0.997 233 E CA 2.013 58.473 56.400 0.099 0.000 0.801 233 E CB -0.635 29.118 29.700 0.089 0.000 0.746 233 E HN 0.485 nan 8.360 nan 0.000 0.450 234 A N 0.367 123.252 122.820 0.107 0.000 1.873 234 A HA -0.253 4.070 4.320 0.005 0.000 0.218 234 A C 2.499 180.123 177.584 0.067 0.000 1.193 234 A CA 2.281 54.367 52.037 0.082 0.000 0.629 234 A CB -0.833 18.216 19.000 0.080 0.000 0.826 234 A HN 0.233 nan 8.150 nan 0.000 0.447 235 R N -0.518 120.038 120.500 0.094 0.000 2.073 235 R HA -0.087 4.256 4.340 0.005 0.000 0.234 235 R C 2.440 178.838 176.300 0.164 0.000 1.134 235 R CA 1.636 57.801 56.100 0.107 0.000 0.952 235 R CB -1.102 29.305 30.300 0.178 0.000 0.850 235 R HN 0.815 nan 8.270 nan 0.000 0.433 236 K N -0.078 120.440 120.400 0.196 0.000 2.074 236 K HA -0.165 4.158 4.320 0.005 0.000 0.209 236 K C 2.336 179.032 176.600 0.161 0.000 1.048 236 K CA 1.819 58.239 56.287 0.223 0.000 0.926 236 K CB -0.768 31.817 32.500 0.140 0.000 0.713 236 K HN 0.416 nan 8.250 nan 0.000 0.444 237 G N 0.054 108.904 108.800 0.084 0.000 2.476 237 G HA2 -0.270 3.693 3.960 0.005 0.000 0.218 237 G HA3 -0.270 3.693 3.960 0.005 0.000 0.218 237 G C 1.540 176.438 174.900 -0.002 0.000 1.164 237 G CA 1.110 46.237 45.100 0.044 0.000 0.768 237 G HN 0.509 nan 8.290 nan 0.000 0.560 238 G N 0.245 108.996 108.800 -0.081 0.000 2.440 238 G HA2 -0.163 3.800 3.960 0.005 0.000 0.218 238 G HA3 -0.163 3.800 3.960 0.005 0.000 0.218 238 G C 1.588 176.317 174.900 -0.285 0.000 1.154 238 G CA 0.845 45.812 45.100 -0.222 0.000 0.767 238 G HN 0.345 nan 8.290 nan 0.000 0.552 239 F N 1.378 121.338 119.950 0.018 0.000 2.325 239 F HA 0.044 4.575 4.527 0.007 0.000 0.299 239 F C 2.999 178.801 175.800 0.004 0.000 1.090 239 F CA 1.396 59.402 58.000 0.011 0.000 1.392 239 F CB -0.653 38.356 39.000 0.015 0.000 1.053 239 F HN 0.034 nan 8.300 nan 0.000 0.521 240 T N -0.576 114.064 114.554 0.143 0.000 2.821 240 T HA -0.108 4.245 4.350 0.005 0.000 0.267 240 T C 2.292 177.011 174.700 0.031 0.000 1.046 240 T CA 1.277 63.426 62.100 0.082 0.000 1.139 240 T CB -0.507 68.397 68.868 0.060 0.000 0.871 240 T HN 0.030 nan 8.240 nan 0.000 0.454 241 V N 1.546 121.458 119.914 -0.003 0.000 2.307 241 V HA -0.088 4.035 4.120 0.005 0.000 0.245 241 V C 2.499 178.547 176.094 -0.076 0.000 1.045 241 V CA 1.399 63.669 62.300 -0.051 0.000 1.024 241 V CB -0.712 31.072 31.823 -0.065 0.000 0.651 241 V HN 0.416 nan 8.190 nan 0.000 0.449 242 L N 0.593 121.792 121.223 -0.040 0.000 2.042 242 L HA -0.222 4.121 4.340 0.005 0.000 0.210 242 L C 2.431 179.310 176.870 0.015 0.000 1.076 242 L CA 2.344 57.177 54.840 -0.011 0.000 0.749 242 L CB -0.758 41.335 42.059 0.057 0.000 0.893 242 L HN 0.525 nan 8.230 nan 0.000 0.432 243 N N 0.055 118.787 118.700 0.052 0.000 2.270 243 N HA -0.116 4.627 4.740 0.005 0.000 0.181 243 N C 1.760 177.275 175.510 0.008 0.000 1.016 243 N CA 1.273 54.350 53.050 0.045 0.000 0.870 243 N CB -0.060 38.466 38.487 0.065 0.000 0.979 243 N HN 0.182 nan 8.380 nan 0.000 0.431 244 G N -0.504 108.287 108.800 -0.015 0.000 2.551 244 G HA2 -0.095 3.868 3.960 0.005 0.000 0.216 244 G HA3 -0.095 3.868 3.960 0.005 0.000 0.216 244 G C 1.422 176.283 174.900 -0.065 0.000 1.137 244 G CA 0.260 45.343 45.100 -0.028 0.000 0.798 244 G HN 0.343 nan 8.290 nan 0.000 0.536 245 K N -1.098 119.220 120.400 -0.137 0.000 2.474 245 K HA 0.284 4.607 4.320 0.005 0.000 0.202 245 K C 1.498 177.957 176.600 -0.235 0.000 1.248 245 K CA 0.872 57.002 56.287 -0.262 0.000 0.946 245 K CB 0.433 32.636 32.500 -0.495 0.000 1.102 245 K HN 0.287 nan 8.250 nan 0.000 0.541 246 G N 0.663 109.382 108.800 -0.135 0.000 2.175 246 G HA2 -0.263 3.700 3.960 0.005 0.000 0.244 246 G HA3 -0.263 3.700 3.960 0.005 0.000 0.244 246 G C -0.265 174.710 174.900 0.126 0.000 0.982 246 G CA 0.687 45.809 45.100 0.037 0.000 0.641 246 G HN 0.447 nan 8.290 nan 0.000 0.527 247 Y N -2.260 118.034 120.300 -0.011 0.000 2.814 247 Y HA 0.666 5.218 4.550 0.003 0.000 0.348 247 Y C -0.368 175.502 175.900 -0.050 0.000 1.245 247 Y CA -0.772 57.310 58.100 -0.030 0.000 1.086 247 Y CB 0.371 38.805 38.460 -0.044 0.000 1.373 247 Y HN 0.811 nan 8.280 nan 0.000 0.451 248 T N -1.191 113.426 114.554 0.106 0.000 2.856 248 T HA 0.669 5.022 4.350 0.005 0.000 0.283 248 T C -0.026 174.730 174.700 0.093 0.000 1.008 248 T CA 0.092 62.195 62.100 0.005 0.000 0.997 248 T CB 1.684 70.546 68.868 -0.010 0.000 0.992 248 T HN 1.344 nan 8.240 nan 0.000 0.454 249 S N 1.561 117.224 115.700 -0.061 0.000 3.472 249 S HA 0.100 4.573 4.470 0.005 0.000 0.247 249 S C 1.271 175.759 174.600 -0.186 0.000 1.084 249 S CA -0.309 57.796 58.200 -0.158 0.000 0.795 249 S CB -0.729 62.298 63.200 -0.288 0.000 0.892 249 S HN 0.619 nan 8.310 nan 0.000 0.513 250 Y N 3.273 123.614 120.300 0.069 0.000 2.165 250 Y HA 0.139 4.693 4.550 0.006 0.000 0.286 250 Y C 2.901 178.812 175.900 0.018 0.000 1.155 250 Y CA 0.827 58.950 58.100 0.037 0.000 1.164 250 Y CB -1.365 37.111 38.460 0.028 0.000 0.978 250 Y HN 0.461 nan 8.280 nan 0.000 0.513 251 G N -0.602 108.283 108.800 0.141 0.000 2.459 251 G HA2 -0.247 3.716 3.960 0.005 0.000 0.217 251 G HA3 -0.247 3.716 3.960 0.005 0.000 0.217 251 G C 1.898 176.819 174.900 0.035 0.000 1.183 251 G CA 1.393 46.538 45.100 0.074 0.000 0.776 251 G HN 0.365 nan 8.290 nan 0.000 0.552 252 V N 0.841 120.763 119.914 0.014 0.000 2.788 252 V HA 0.244 4.367 4.120 0.005 0.000 0.251 252 V C 3.048 179.137 176.094 -0.007 0.000 1.068 252 V CA 1.874 64.166 62.300 -0.014 0.000 1.090 252 V CB -0.250 31.557 31.823 -0.027 0.000 0.710 252 V HN 0.434 nan 8.190 nan 0.000 0.467 253 A N -0.433 122.394 122.820 0.012 0.000 1.873 253 A HA -0.179 4.144 4.320 0.005 0.000 0.215 253 A C 2.312 179.914 177.584 0.030 0.000 1.186 253 A CA 2.476 54.524 52.037 0.019 0.000 0.616 253 A CB -1.094 17.929 19.000 0.039 0.000 0.823 253 A HN 0.517 nan 8.150 nan 0.000 0.442 254 T N 0.292 114.875 114.554 0.049 0.000 2.833 254 T HA -0.099 4.254 4.350 0.005 0.000 0.269 254 T C 2.194 176.904 174.700 0.017 0.000 1.054 254 T CA 1.565 63.688 62.100 0.037 0.000 1.135 254 T CB -0.291 68.604 68.868 0.047 0.000 0.869 254 T HN 0.493 nan 8.240 nan 0.000 0.466 255 S N 1.549 117.252 115.700 0.005 0.000 2.368 255 S HA -0.052 4.421 4.470 0.005 0.000 0.225 255 S C 2.597 177.192 174.600 -0.009 0.000 1.030 255 S CA 0.991 59.186 58.200 -0.009 0.000 0.999 255 S CB -0.537 62.644 63.200 -0.031 0.000 0.844 255 S HN 0.618 nan 8.310 nan 0.000 0.459 256 A N 1.376 124.191 122.820 -0.009 0.000 1.898 256 A HA 0.008 4.331 4.320 0.005 0.000 0.216 256 A C 2.084 179.669 177.584 0.002 0.000 1.181 256 A CA 1.050 53.082 52.037 -0.009 0.000 0.620 256 A CB -0.690 18.302 19.000 -0.014 0.000 0.819 256 A HN 0.466 nan 8.150 nan 0.000 0.442 257 I N -0.990 119.586 120.570 0.010 0.000 2.208 257 I HA -0.274 3.899 4.170 0.005 0.000 0.245 257 I C 2.732 178.857 176.117 0.013 0.000 1.097 257 I CA 1.762 63.072 61.300 0.016 0.000 1.363 257 I CB -0.293 37.720 38.000 0.023 0.000 1.051 257 I HN 0.374 nan 8.210 nan 0.000 0.413 258 R N 1.295 121.801 120.500 0.010 0.000 2.081 258 R HA -0.167 4.176 4.340 0.005 0.000 0.235 258 R C 2.321 178.626 176.300 0.009 0.000 1.131 258 R CA 1.600 57.706 56.100 0.009 0.000 0.960 258 R CB -0.212 30.093 30.300 0.007 0.000 0.856 258 R HN 0.300 nan 8.270 nan 0.000 0.436 259 I N 0.622 121.195 120.570 0.007 0.000 2.226 259 I HA -0.244 3.929 4.170 0.005 0.000 0.245 259 I C 2.582 178.704 176.117 0.008 0.000 1.100 259 I CA 1.258 62.562 61.300 0.007 0.000 1.374 259 I CB -0.434 37.568 38.000 0.004 0.000 1.057 259 I HN 0.297 nan 8.210 nan 0.000 0.413 260 A N 0.928 123.752 122.820 0.007 0.000 1.908 260 A HA -0.244 4.079 4.320 0.005 0.000 0.218 260 A C 2.324 179.911 177.584 0.005 0.000 1.181 260 A CA 1.795 53.836 52.037 0.006 0.000 0.627 260 A CB -0.479 18.526 19.000 0.008 0.000 0.818 260 A HN 0.325 nan 8.150 nan 0.000 0.445 261 K N -0.423 119.981 120.400 0.007 0.000 2.057 261 K HA -0.038 4.285 4.320 0.005 0.000 0.207 261 K C 2.281 178.888 176.600 0.010 0.000 1.049 261 K CA 1.093 57.384 56.287 0.007 0.000 0.931 261 K CB -0.325 32.181 32.500 0.009 0.000 0.714 261 K HN 0.443 nan 8.250 nan 0.000 0.440 262 A N 0.881 123.710 122.820 0.014 0.000 1.972 262 A HA -0.125 4.198 4.320 0.005 0.000 0.219 262 A C 2.320 179.916 177.584 0.020 0.000 1.169 262 A CA 1.385 53.435 52.037 0.022 0.000 0.635 262 A CB -0.549 18.464 19.000 0.022 0.000 0.810 262 A HN 0.073 nan 8.150 nan 0.000 0.446 263 V N -0.057 119.863 119.914 0.010 0.000 2.283 263 V HA -0.290 3.833 4.120 0.005 0.000 0.243 263 V C 2.645 178.740 176.094 0.000 0.000 1.039 263 V CA 2.219 64.520 62.300 0.002 0.000 1.016 263 V CB -0.686 31.136 31.823 -0.003 0.000 0.650 263 V HN 0.586 nan 8.190 nan 0.000 0.449 264 M N 0.104 119.702 119.600 -0.004 0.000 2.213 264 M HA -0.102 4.381 4.480 0.005 0.000 0.263 264 M C 2.121 178.421 176.300 -0.001 0.000 1.062 264 M CA 1.991 57.285 55.300 -0.011 0.000 1.105 264 M CB -0.523 32.065 32.600 -0.020 0.000 1.385 264 M HN 0.375 nan 8.290 nan 0.000 0.417 265 A N -0.696 122.130 122.820 0.010 0.000 2.208 265 A HA -0.048 4.275 4.320 0.005 0.000 0.209 265 A C 0.638 178.245 177.584 0.038 0.000 1.161 265 A CA 0.561 52.608 52.037 0.017 0.000 0.782 265 A CB -0.300 18.710 19.000 0.016 0.000 0.816 265 A HN 0.545 nan 8.150 nan 0.000 0.477 266 D N -2.125 118.308 120.400 0.054 0.000 2.689 266 D HA -0.208 4.435 4.640 0.005 0.000 0.237 266 D C 0.940 177.360 176.300 0.200 0.000 1.148 266 D CA 0.887 54.955 54.000 0.113 0.000 0.656 266 D CB -1.328 39.537 40.800 0.109 0.000 1.050 266 D HN 0.502 nan 8.370 nan 0.000 0.426 267 A N 0.538 123.441 122.820 0.138 0.000 1.969 267 A HA -0.099 4.224 4.320 0.005 0.000 0.218 267 A C 1.153 178.867 177.584 0.217 0.000 1.169 267 A CA 1.787 53.898 52.037 0.124 0.000 0.635 267 A CB -0.338 18.704 19.000 0.069 0.000 0.810 267 A HN 0.796 nan 8.150 nan 0.000 0.445 268 H N -2.134 116.935 119.070 -0.001 0.000 2.826 268 H HA -0.163 4.395 4.556 0.004 0.000 0.306 268 H C 0.403 175.733 175.328 0.003 0.000 1.235 268 H CA -0.104 55.944 56.048 -0.000 0.000 1.150 268 H CB -1.854 27.906 29.762 -0.003 0.000 1.409 268 H HN 0.733 nan 8.280 nan 0.000 0.420 269 A N 1.530 124.411 122.820 0.101 0.000 2.331 269 A HA 0.293 4.616 4.320 0.005 0.000 0.283 269 A C 0.597 178.208 177.584 0.045 0.000 1.142 269 A CA -0.429 51.645 52.037 0.063 0.000 0.812 269 A CB 0.629 19.657 19.000 0.046 0.000 1.074 269 A HN 0.474 nan 8.150 nan 0.000 0.497 270 E N 2.539 122.766 120.200 0.046 0.000 2.129 270 E HA 0.471 4.824 4.350 0.005 0.000 0.283 270 E C -1.356 175.273 176.600 0.048 0.000 1.080 270 E CA -0.031 56.394 56.400 0.041 0.000 0.867 270 E CB 0.234 29.966 29.700 0.054 0.000 1.056 270 E HN 0.585 nan 8.360 nan 0.000 0.404 271 L N 4.025 125.264 121.223 0.026 0.000 2.409 271 L HA 0.397 4.740 4.340 0.005 0.000 0.262 271 L C -0.643 176.223 176.870 -0.007 0.000 0.992 271 L CA -1.156 53.701 54.840 0.028 0.000 0.817 271 L CB 2.115 44.185 42.059 0.020 0.000 1.350 271 L HN 0.319 nan 8.230 nan 0.000 0.411 272 V N 4.642 124.557 119.914 0.001 0.000 2.368 272 V HA 0.560 4.683 4.120 0.005 0.000 0.266 272 V C -0.303 175.777 176.094 -0.024 0.000 1.045 272 V CA -0.121 62.143 62.300 -0.060 0.000 0.899 272 V CB 1.175 32.964 31.823 -0.057 0.000 1.006 272 V HN 0.502 nan 8.190 nan 0.000 0.470 273 V N 3.420 123.327 119.914 -0.012 0.000 3.102 273 V HA 0.679 4.802 4.120 0.005 0.000 0.312 273 V C -0.010 176.112 176.094 0.046 0.000 1.135 273 V CA -0.655 61.654 62.300 0.014 0.000 1.022 273 V CB 1.822 33.661 31.823 0.027 0.000 1.056 273 V HN 0.729 nan 8.190 nan 0.000 0.436 274 S N 2.544 118.291 115.700 0.078 0.000 2.414 274 S HA 0.427 4.900 4.470 0.005 0.000 0.290 274 S C -0.109 174.635 174.600 0.240 0.000 1.160 274 S CA 0.035 58.328 58.200 0.155 0.000 1.069 274 S CB -1.405 61.891 63.200 0.160 0.000 1.012 274 S HN 1.159 nan 8.310 nan 0.000 0.510 275 N N 2.888 121.662 118.700 0.124 0.000 2.455 275 N HA 0.439 5.182 4.740 0.005 0.000 0.278 275 N C -1.095 174.163 175.510 -0.419 0.000 1.291 275 N CA -1.246 51.773 53.050 -0.052 0.000 0.780 275 N CB 1.062 39.526 38.487 -0.039 0.000 1.520 275 N HN 0.394 nan 8.380 nan 0.000 0.486 276 R N 1.204 121.250 120.500 -0.756 0.000 2.215 276 R HA 0.310 4.653 4.340 0.005 0.000 0.337 276 R C -0.625 175.467 176.300 -0.346 0.000 1.010 276 R CA -0.568 55.101 56.100 -0.718 0.000 0.871 276 R CB 0.489 30.216 30.300 -0.955 0.000 1.134 276 R HN 0.592 nan 8.270 nan 0.000 0.477 277 R N 2.371 122.709 120.500 -0.269 0.000 2.459 277 R HA 0.082 4.425 4.340 0.005 0.000 0.281 277 R C 0.417 176.614 176.300 -0.171 0.000 1.050 277 R CA -0.747 55.225 56.100 -0.212 0.000 1.055 277 R CB 0.900 31.041 30.300 -0.265 0.000 1.045 277 R HN 0.616 nan 8.270 nan 0.000 0.495 278 D N 1.820 122.139 120.400 -0.134 0.000 2.097 278 D HA -0.187 4.456 4.640 0.005 0.000 0.195 278 D C 1.199 177.441 176.300 -0.097 0.000 0.989 278 D CA 1.604 55.544 54.000 -0.099 0.000 0.827 278 D CB -0.054 40.701 40.800 -0.076 0.000 0.966 278 D HN 0.650 nan 8.370 nan 0.000 0.456 279 D N 0.037 120.368 120.400 -0.115 0.000 2.263 279 D HA -0.156 4.487 4.640 0.005 0.000 0.208 279 D C 1.725 177.959 176.300 -0.109 0.000 0.971 279 D CA 0.698 54.634 54.000 -0.107 0.000 0.867 279 D CB -0.113 40.611 40.800 -0.126 0.000 0.929 279 D HN 0.199 nan 8.370 nan 0.000 0.492 280 M N -0.519 119.002 119.600 -0.132 0.000 2.534 280 M HA 0.173 4.656 4.480 0.005 0.000 0.263 280 M C 1.783 178.032 176.300 -0.085 0.000 1.152 280 M CA 0.991 56.225 55.300 -0.110 0.000 1.145 280 M CB -0.444 32.076 32.600 -0.132 0.000 1.333 280 M HN 0.273 nan 8.290 nan 0.000 0.477 281 G N 2.231 110.973 108.800 -0.097 0.000 2.187 281 G HA2 -0.271 3.692 3.960 0.005 0.000 0.261 281 G HA3 -0.271 3.692 3.960 0.005 0.000 0.261 281 G C 0.042 174.893 174.900 -0.082 0.000 1.000 281 G CA 1.135 46.189 45.100 -0.077 0.000 0.718 281 G HN 0.452 nan 8.290 nan 0.000 0.519 282 M N -1.686 117.850 119.600 -0.107 0.000 2.534 282 M HA 0.683 5.166 4.480 0.005 0.000 0.280 282 M C -0.954 175.288 176.300 -0.096 0.000 1.217 282 M CA -1.751 53.495 55.300 -0.089 0.000 0.893 282 M CB 0.761 33.333 32.600 -0.046 0.000 1.730 282 M HN 0.094 nan 8.290 nan 0.000 0.483 283 Y N 3.849 124.079 120.300 -0.116 0.000 2.497 283 Y HA 0.501 5.053 4.550 0.004 0.000 0.334 283 Y C -0.124 175.761 175.900 -0.026 0.000 1.199 283 Y CA 0.581 58.644 58.100 -0.063 0.000 1.425 283 Y CB 0.414 38.839 38.460 -0.059 0.000 1.291 283 Y HN 0.686 nan 8.280 nan 0.000 0.562 284 L N -1.350 119.948 121.223 0.126 0.000 3.020 284 L HA 0.496 4.839 4.340 0.005 0.000 0.273 284 L C -0.908 176.022 176.870 0.101 0.000 1.018 284 L CA -1.263 53.644 54.840 0.111 0.000 0.950 284 L CB 1.253 43.361 42.059 0.081 0.000 1.510 284 L HN 0.214 nan 8.230 nan 0.000 0.404 285 S N 0.638 116.393 115.700 0.092 0.000 2.465 285 S HA 0.719 5.192 4.470 0.005 0.000 0.279 285 S C -1.390 173.254 174.600 0.073 0.000 1.201 285 S CA 0.011 58.246 58.200 0.058 0.000 1.053 285 S CB -0.200 63.011 63.200 0.018 0.000 0.953 285 S HN 0.650 nan 8.310 nan 0.000 0.488 286 Y N 4.344 124.571 120.300 -0.122 0.000 2.424 286 Y HA 0.314 4.867 4.550 0.005 0.000 0.323 286 Y C -2.667 173.103 175.900 -0.217 0.000 1.174 286 Y CA -1.839 56.147 58.100 -0.190 0.000 1.060 286 Y CB 1.529 39.905 38.460 -0.139 0.000 1.314 286 Y HN 0.433 nan 8.280 nan 0.000 0.439 287 P HA 0.294 nan 4.420 nan 0.000 0.266 287 P C -1.094 176.168 177.300 -0.065 0.000 1.186 287 P CA 0.560 63.471 63.100 -0.314 0.000 0.767 287 P CB 0.849 32.177 31.700 -0.621 0.000 0.820 288 A N 2.757 125.555 122.820 -0.037 0.000 2.609 288 A HA 0.596 4.919 4.320 0.005 0.000 0.291 288 A C -1.183 176.396 177.584 -0.008 0.000 1.096 288 A CA -0.616 51.419 52.037 -0.004 0.000 0.684 288 A CB 1.043 20.045 19.000 0.004 0.000 1.282 288 A HN 0.315 nan 8.150 nan 0.000 0.412 289 I N 2.210 122.772 120.570 -0.013 0.000 2.312 289 I HA 0.288 4.461 4.170 0.005 0.000 0.291 289 I C -0.508 175.578 176.117 -0.052 0.000 1.031 289 I CA -0.457 60.831 61.300 -0.020 0.000 1.293 289 I CB 0.258 38.245 38.000 -0.022 0.000 1.403 289 I HN 0.274 nan 8.210 nan 0.000 0.484 290 I N 5.676 126.226 120.570 -0.034 0.000 2.359 290 I HA 0.676 4.849 4.170 0.005 0.000 0.294 290 I C 0.754 176.834 176.117 -0.062 0.000 0.987 290 I CA -0.156 61.121 61.300 -0.038 0.000 1.225 290 I CB 1.021 39.019 38.000 -0.004 0.000 1.366 290 I HN 0.655 nan 8.210 nan 0.000 0.466 291 G N 4.979 113.723 108.800 -0.093 0.000 2.975 291 G HA2 0.381 4.344 3.960 0.005 0.000 0.291 291 G HA3 0.381 4.344 3.960 0.005 0.000 0.291 291 G C 0.478 175.355 174.900 -0.039 0.000 1.334 291 G CA -0.552 44.493 45.100 -0.091 0.000 0.843 291 G HN 0.476 nan 8.290 nan 0.000 0.548 292 R N -0.720 119.770 120.500 -0.017 0.000 2.120 292 R HA -0.040 4.303 4.340 0.005 0.000 0.234 292 R C 0.663 176.948 176.300 -0.025 0.000 1.123 292 R CA 1.524 57.615 56.100 -0.014 0.000 0.975 292 R CB 0.037 30.337 30.300 0.000 0.000 0.866 292 R HN 0.373 nan 8.270 nan 0.000 0.446 293 D N -0.402 119.989 120.400 -0.015 0.000 2.325 293 D HA 0.166 4.809 4.640 0.005 0.000 0.225 293 D C 0.766 177.127 176.300 0.103 0.000 1.096 293 D CA 0.867 54.888 54.000 0.034 0.000 0.844 293 D CB 0.711 41.540 40.800 0.048 0.000 0.925 293 D HN 0.470 nan 8.370 nan 0.000 0.513 294 G N 0.089 108.914 108.800 0.042 0.000 2.503 294 G HA2 -0.280 3.683 3.960 0.005 0.000 0.235 294 G HA3 -0.280 3.683 3.960 0.005 0.000 0.235 294 G C -0.236 174.693 174.900 0.047 0.000 1.179 294 G CA -0.289 44.850 45.100 0.064 0.000 0.944 294 G HN 0.135 nan 8.290 nan 0.000 0.580 295 V N 2.464 122.432 119.914 0.091 0.000 2.446 295 V HA 0.343 4.466 4.120 0.005 0.000 0.276 295 V C 1.678 177.747 176.094 -0.042 0.000 1.030 295 V CA 0.783 63.098 62.300 0.025 0.000 1.033 295 V CB 0.782 32.630 31.823 0.041 0.000 0.993 295 V HN 0.605 nan 8.190 nan 0.000 0.477 296 L N 4.019 125.178 121.223 -0.107 0.000 2.408 296 L HA 0.549 4.892 4.340 0.005 0.000 0.215 296 L C 0.877 177.673 176.870 -0.123 0.000 1.081 296 L CA 0.747 55.486 54.840 -0.169 0.000 0.840 296 L CB -0.000 41.884 42.059 -0.291 0.000 1.002 296 L HN 0.745 nan 8.230 nan 0.000 0.468 297 A N -0.286 122.484 122.820 -0.083 0.000 2.597 297 A HA 0.574 4.897 4.320 0.005 0.000 0.292 297 A C -1.308 176.257 177.584 -0.032 0.000 1.057 297 A CA -0.672 51.333 52.037 -0.054 0.000 0.674 297 A CB 1.107 20.086 19.000 -0.035 0.000 1.278 297 A HN 0.054 nan 8.150 nan 0.000 0.416 298 E N 0.133 120.319 120.200 -0.023 0.000 2.250 298 E HA 0.624 4.977 4.350 0.005 0.000 0.265 298 E C 0.024 176.643 176.600 0.032 0.000 1.033 298 E CA -0.433 55.966 56.400 -0.001 0.000 0.888 298 E CB 1.588 31.269 29.700 -0.032 0.000 1.151 298 E HN 0.774 nan 8.360 nan 0.000 0.412 299 T N -1.948 112.660 114.554 0.089 0.000 2.950 299 T HA 0.503 4.856 4.350 0.005 0.000 0.288 299 T C -0.283 174.522 174.700 0.175 0.000 1.035 299 T CA -0.826 61.325 62.100 0.085 0.000 1.028 299 T CB 1.563 70.440 68.868 0.015 0.000 1.109 299 T HN 0.252 nan 8.240 nan 0.000 0.514 300 T N 2.606 117.233 114.554 0.121 0.000 2.934 300 T HA 0.463 4.816 4.350 0.005 0.000 0.328 300 T C -0.124 174.642 174.700 0.111 0.000 1.068 300 T CA -0.636 61.549 62.100 0.142 0.000 1.018 300 T CB 0.096 69.010 68.868 0.076 0.000 1.009 300 T HN 0.500 nan 8.240 nan 0.000 0.471 301 L N 2.215 123.518 121.223 0.134 0.000 2.399 301 L HA 0.472 4.815 4.340 0.005 0.000 0.266 301 L C 0.096 177.024 176.870 0.096 0.000 1.114 301 L CA -0.875 53.997 54.840 0.054 0.000 0.804 301 L CB 0.717 42.733 42.059 -0.072 0.000 1.146 301 L HN 0.501 nan 8.230 nan 0.000 0.451 302 D N 3.788 124.234 120.400 0.077 0.000 2.524 302 D HA 0.347 4.990 4.640 0.005 0.000 0.222 302 D C 0.076 176.428 176.300 0.087 0.000 1.142 302 D CA -0.061 53.984 54.000 0.076 0.000 0.973 302 D CB 0.674 41.510 40.800 0.060 0.000 1.025 302 D HN 0.253 nan 8.370 nan 0.000 0.519 303 L N 0.732 122.019 121.223 0.107 0.000 2.466 303 L HA 0.213 4.556 4.340 0.005 0.000 0.257 303 L C 1.656 178.585 176.870 0.099 0.000 1.189 303 L CA -0.424 54.489 54.840 0.121 0.000 0.813 303 L CB 0.451 42.609 42.059 0.166 0.000 1.118 303 L HN 0.202 nan 8.230 nan 0.000 0.471 304 T N -3.659 110.956 114.554 0.102 0.000 2.788 304 T HA 0.100 4.453 4.350 0.005 0.000 0.280 304 T C 1.255 175.988 174.700 0.055 0.000 0.984 304 T CA -0.097 62.048 62.100 0.075 0.000 0.972 304 T CB 1.012 69.928 68.868 0.081 0.000 1.039 304 T HN 0.807 nan 8.240 nan 0.000 0.530 305 T N -1.317 113.259 114.554 0.036 0.000 2.788 305 T HA -0.129 4.224 4.350 0.005 0.000 0.268 305 T C 1.221 175.918 174.700 -0.006 0.000 1.044 305 T CA 1.510 63.620 62.100 0.016 0.000 1.139 305 T CB -0.788 68.086 68.868 0.011 0.000 0.867 305 T HN 0.626 nan 8.240 nan 0.000 0.454 306 D N 1.485 121.881 120.400 -0.007 0.000 2.117 306 D HA -0.036 4.607 4.640 0.005 0.000 0.197 306 D C 2.288 178.512 176.300 -0.127 0.000 0.987 306 D CA 1.136 55.106 54.000 -0.050 0.000 0.829 306 D CB -0.278 40.508 40.800 -0.023 0.000 0.961 306 D HN 0.610 nan 8.370 nan 0.000 0.460 307 E N 0.299 120.459 120.200 -0.066 0.000 2.077 307 E HA -0.200 4.153 4.350 0.005 0.000 0.193 307 E C 2.122 178.685 176.600 -0.062 0.000 0.989 307 E CA 0.858 57.215 56.400 -0.073 0.000 0.800 307 E CB -0.083 29.739 29.700 0.203 0.000 0.746 307 E HN 0.392 nan 8.360 nan 0.000 0.452 308 Q N -0.066 119.741 119.800 0.012 0.000 2.119 308 Q HA -0.175 4.168 4.340 0.005 0.000 0.201 308 Q C 2.419 178.396 176.000 -0.039 0.000 0.972 308 Q CA 1.702 57.523 55.803 0.030 0.000 0.847 308 Q CB -0.135 28.624 28.738 0.035 0.000 0.903 308 Q HN 0.397 nan 8.270 nan 0.000 0.433 309 E N 2.048 122.196 120.200 -0.087 0.000 2.028 309 E HA -0.199 4.154 4.350 0.005 0.000 0.191 309 E C 1.677 178.169 176.600 -0.179 0.000 0.988 309 E CA 1.476 57.811 56.400 -0.107 0.000 0.799 309 E CB -0.499 29.144 29.700 -0.095 0.000 0.755 309 E HN 0.346 nan 8.360 nan 0.000 0.447 310 K N -0.595 119.607 120.400 -0.331 0.000 2.209 310 K HA 0.014 4.337 4.320 0.005 0.000 0.204 310 K C 2.220 178.637 176.600 -0.305 0.000 1.048 310 K CA 1.063 57.070 56.287 -0.467 0.000 0.940 310 K CB -0.142 31.784 32.500 -0.957 0.000 0.729 310 K HN 0.279 nan 8.250 nan 0.000 0.451 311 L N 1.143 122.286 121.223 -0.134 0.000 2.027 311 L HA -0.114 4.229 4.340 0.005 0.000 0.206 311 L C 1.832 178.719 176.870 0.028 0.000 1.074 311 L CA 1.488 56.422 54.840 0.155 0.000 0.745 311 L CB -0.190 42.024 42.059 0.259 0.000 0.898 311 L HN 0.102 nan 8.230 nan 0.000 0.433 312 L N -0.956 120.247 121.223 -0.033 0.000 2.141 312 L HA -0.192 4.151 4.340 0.005 0.000 0.209 312 L C 2.600 179.408 176.870 -0.104 0.000 1.094 312 L CA 1.350 56.160 54.840 -0.051 0.000 0.763 312 L CB -0.470 41.563 42.059 -0.042 0.000 0.908 312 L HN 0.471 nan 8.230 nan 0.000 0.437 313 Q N -0.479 119.217 119.800 -0.173 0.000 2.079 313 Q HA -0.205 4.138 4.340 0.005 0.000 0.200 313 Q C 2.352 178.018 176.000 -0.558 0.000 0.974 313 Q CA 1.874 57.479 55.803 -0.330 0.000 0.840 313 Q CB 0.034 28.575 28.738 -0.328 0.000 0.898 313 Q HN 0.315 nan 8.270 nan 0.000 0.430 314 S N 0.206 115.693 115.700 -0.356 0.000 2.365 314 S HA -0.226 4.247 4.470 0.005 0.000 0.225 314 S C 1.855 176.401 174.600 -0.091 0.000 1.039 314 S CA 1.644 59.713 58.200 -0.219 0.000 1.033 314 S CB -0.317 62.899 63.200 0.027 0.000 0.887 314 S HN 0.445 nan 8.310 nan 0.000 0.447 315 R N 0.707 121.179 120.500 -0.047 0.000 2.096 315 R HA -0.111 4.232 4.340 0.005 0.000 0.235 315 R C 1.405 177.727 176.300 0.037 0.000 1.127 315 R CA 1.869 57.973 56.100 0.008 0.000 0.968 315 R CB -0.317 29.980 30.300 -0.005 0.000 0.861 315 R HN 0.257 nan 8.270 nan 0.000 0.440 316 D N -0.314 120.093 120.400 0.013 0.000 2.144 316 D HA -0.162 4.481 4.640 0.005 0.000 0.200 316 D C 1.665 178.116 176.300 0.252 0.000 0.978 316 D CA 1.095 55.155 54.000 0.100 0.000 0.833 316 D CB -0.266 40.587 40.800 0.088 0.000 0.961 316 D HN 0.283 nan 8.370 nan 0.000 0.470 317 Y N 0.805 121.138 120.300 0.055 0.000 2.200 317 Y HA -0.017 4.536 4.550 0.005 0.000 0.290 317 Y C 2.461 178.405 175.900 0.074 0.000 1.137 317 Y CA -0.056 58.079 58.100 0.059 0.000 1.163 317 Y CB -0.937 37.558 38.460 0.059 0.000 0.988 317 Y HN 0.015 nan 8.280 nan 0.000 0.518 318 I N -0.329 120.391 120.570 0.250 0.000 2.226 318 I HA -0.308 3.865 4.170 0.005 0.000 0.245 318 I C 2.540 178.769 176.117 0.186 0.000 1.100 318 I CA 1.519 62.930 61.300 0.185 0.000 1.374 318 I CB -0.342 37.741 38.000 0.138 0.000 1.057 318 I HN 0.125 nan 8.210 nan 0.000 0.413 319 Q N 1.171 121.068 119.800 0.162 0.000 2.061 319 Q HA -0.271 4.072 4.340 0.005 0.000 0.204 319 Q C 2.310 178.437 176.000 0.211 0.000 0.984 319 Q CA 3.005 58.913 55.803 0.176 0.000 0.846 319 Q CB -0.600 28.212 28.738 0.123 0.000 0.902 319 Q HN 0.558 nan 8.270 nan 0.000 0.421 320 Q N -0.354 119.546 119.800 0.166 0.000 2.046 320 Q HA -0.130 4.213 4.340 0.005 0.000 0.200 320 Q C 2.314 178.374 176.000 0.100 0.000 0.975 320 Q CA 1.899 57.773 55.803 0.119 0.000 0.836 320 Q CB -0.960 27.835 28.738 0.094 0.000 0.896 320 Q HN 0.353 nan 8.270 nan 0.000 0.428 321 R N -0.765 119.804 120.500 0.116 0.000 2.148 321 R HA 0.040 4.383 4.340 0.005 0.000 0.227 321 R C 2.029 178.388 176.300 0.098 0.000 1.103 321 R CA 1.136 57.286 56.100 0.083 0.000 0.983 321 R CB -1.197 29.157 30.300 0.090 0.000 0.874 321 R HN 0.830 nan 8.270 nan 0.000 0.451 322 F N 1.819 121.770 119.950 0.002 0.000 2.163 322 F HA -0.066 4.464 4.527 0.005 0.000 0.297 322 F C 1.760 177.529 175.800 -0.053 0.000 1.094 322 F CA 1.438 59.423 58.000 -0.025 0.000 1.290 322 F CB -0.362 38.637 39.000 -0.003 0.000 1.017 322 F HN 0.061 nan 8.300 nan 0.000 0.483 323 D N 0.499 120.882 120.400 -0.029 0.000 2.104 323 D HA -0.223 4.420 4.640 0.005 0.000 0.194 323 D C 2.199 178.382 176.300 -0.195 0.000 0.994 323 D CA 1.571 55.481 54.000 -0.150 0.000 0.830 323 D CB -0.458 40.345 40.800 0.004 0.000 0.959 323 D HN 0.545 nan 8.370 nan 0.000 0.452 324 E N 0.264 120.393 120.200 -0.117 0.000 2.038 324 E HA -0.174 4.179 4.350 0.005 0.000 0.195 324 E C 2.292 178.788 176.600 -0.173 0.000 1.000 324 E CA 0.751 57.089 56.400 -0.104 0.000 0.803 324 E CB -0.209 29.458 29.700 -0.056 0.000 0.750 324 E HN 0.269 nan 8.360 nan 0.000 0.448 325 I N 0.244 120.684 120.570 -0.217 0.000 2.546 325 I HA -0.148 4.025 4.170 0.005 0.000 0.255 325 I C 2.263 178.175 176.117 -0.342 0.000 1.163 325 I CA 0.458 61.603 61.300 -0.257 0.000 1.457 325 I CB 0.201 38.081 38.000 -0.199 0.000 1.092 325 I HN 0.099 nan 8.210 nan 0.000 0.434 326 V N 0.755 120.364 119.914 -0.509 0.000 2.809 326 V HA -0.221 3.902 4.120 0.005 0.000 0.256 326 V C 1.735 177.631 176.094 -0.331 0.000 1.080 326 V CA 2.056 64.023 62.300 -0.555 0.000 1.102 326 V CB -0.612 30.624 31.823 -0.979 0.000 0.705 326 V HN 0.427 nan 8.190 nan 0.000 0.475 327 D N 0.246 120.494 120.400 -0.254 0.000 2.219 327 D HA -0.104 4.539 4.640 0.005 0.000 0.205 327 D C 2.181 178.412 176.300 -0.115 0.000 0.970 327 D CA 1.805 55.718 54.000 -0.144 0.000 0.851 327 D CB -0.150 40.601 40.800 -0.082 0.000 0.943 327 D HN 0.698 nan 8.370 nan 0.000 0.488 328 T N -1.759 112.685 114.554 -0.182 0.000 3.148 328 T HA 0.105 4.458 4.350 0.005 0.000 0.253 328 T C 1.283 175.872 174.700 -0.185 0.000 1.134 328 T CA -0.200 61.765 62.100 -0.226 0.000 1.051 328 T CB -0.058 68.540 68.868 -0.451 0.000 0.959 328 T HN -0.021 nan 8.240 nan 0.000 0.525 329 L N 0.000 121.130 121.223 -0.155 0.000 2.949 329 L HA 0.000 4.343 4.340 0.005 0.000 0.249 329 L CA 0.000 54.772 54.840 -0.113 0.000 0.813 329 L CB 0.000 42.005 42.059 -0.089 0.000 0.961 329 L HN 0.000 nan 8.230 nan 0.000 0.502