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 3hrk_1_A DATA FIRST_RESID 49 DATA SEQUENCE VETEPVQGCR DFPPEAMRCR RHLFDVFHAT AKTFGFEEYD APVLESEELY DATA SEQUENCE IRKAGEEITE QMFNFITKGG HRVALRPEMT PSLARLLLGK GRSLLLPAKW DATA SEQUENCE YSIPQCWRYE AITRGRRREH YQWNMDIVGV KSVSAEVELV CAACWAMRSL DATA SEQUENCE GLSSKDVGIK VNSRKVLQTV VEQAGVTSDK FAPVCVIVDK MEKIPREEVE DATA SEQUENCE AQLAVLGLEP TVVDAITTTL SLKSIDEIAQ RVGEEHEAVK ELRQFFEQVE DATA SEQUENCE AYGYGDWVLF DASVVRGLAY YTGIVFEGFD REGKFRALCG GGRYDNLLTT DATA SEQUENCE YGSPTPIPCA GFGFGDCVIV ELLQEKRLLP DIPHVVDDVV IPFDESMRPH DATA SEQUENCE ALAVLRRLRD AGRSADIILD KKKVVQAFNY ADRVGAVRAV LVAPEEWERG DATA SEQUENCE EVQVKMLXXX XXXXXXXXXX XFAVPLDRLV 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 49 V HA 0.000 nan 4.120 nan 0.000 0.244 49 V C 0.000 176.099 176.094 0.008 0.000 1.182 49 V CA 0.000 62.304 62.300 0.007 0.000 1.235 49 V CB 0.000 31.826 31.823 0.005 0.000 1.184 50 E N 2.136 122.342 120.200 0.010 0.000 2.152 50 E HA 0.455 4.801 4.350 -0.006 0.000 0.285 50 E C 1.172 177.780 176.600 0.014 0.000 1.043 50 E CA 0.728 57.135 56.400 0.012 0.000 0.839 50 E CB 1.675 31.383 29.700 0.013 0.000 1.069 50 E HN 0.469 nan 8.360 nan 0.000 0.399 51 T N 1.167 115.729 114.554 0.013 0.000 3.039 51 T HA 0.147 4.493 4.350 -0.006 0.000 0.250 51 T C 0.488 175.197 174.700 0.015 0.000 1.052 51 T CA -0.125 61.983 62.100 0.013 0.000 1.125 51 T CB -0.080 68.793 68.868 0.009 0.000 0.908 51 T HN 0.312 nan 8.240 nan 0.000 0.473 52 E N 3.390 123.599 120.200 0.015 0.000 2.404 52 E HA 0.281 4.628 4.350 -0.006 0.000 0.261 52 E C -2.111 174.505 176.600 0.027 0.000 1.074 52 E CA -1.524 54.886 56.400 0.017 0.000 0.917 52 E CB 0.644 30.354 29.700 0.017 0.000 0.965 52 E HN 0.422 nan 8.360 nan 0.000 0.433 53 P HA 0.126 nan 4.420 nan 0.000 0.278 53 P C -0.344 176.998 177.300 0.070 0.000 1.266 53 P CA -0.526 62.604 63.100 0.050 0.000 0.807 53 P CB 0.569 32.295 31.700 0.044 0.000 1.094 54 V N 0.847 120.820 119.914 0.098 0.000 2.540 54 V HA 0.250 4.366 4.120 -0.006 0.000 0.297 54 V C 1.489 177.676 176.094 0.154 0.000 1.024 54 V CA 1.456 63.831 62.300 0.126 0.000 1.105 54 V CB -1.032 30.884 31.823 0.155 0.000 0.938 54 V HN 1.089 nan 8.190 nan 0.000 0.482 55 Q N 4.061 123.948 119.800 0.146 0.000 1.640 55 Q HA -0.283 4.054 4.340 -0.006 0.000 0.401 55 Q C 1.359 177.435 176.000 0.127 0.000 0.902 55 Q CA 1.699 57.599 55.803 0.162 0.000 0.738 55 Q CB -1.861 27.035 28.738 0.262 0.000 4.166 55 Q HN 1.982 nan 8.270 nan 0.000 0.686 56 G N -0.718 108.166 108.800 0.140 0.000 3.709 56 G HA2 0.442 4.399 3.960 -0.006 0.000 0.272 56 G HA3 0.442 4.399 3.960 -0.006 0.000 0.272 56 G C 0.297 175.235 174.900 0.062 0.000 1.259 56 G CA 0.590 45.742 45.100 0.087 0.000 1.512 56 G HN 1.078 nan 8.290 nan 0.000 0.625 57 C N -0.336 119.007 119.300 0.071 0.000 2.335 57 C HA 0.674 5.130 4.460 -0.006 0.000 0.363 57 C C 0.586 175.576 174.990 -0.001 0.000 1.198 57 C CA -1.007 58.033 59.018 0.038 0.000 2.279 57 C CB 1.125 28.932 27.740 0.113 0.000 2.334 57 C HN 0.542 nan 8.230 nan 0.000 0.559 58 R N 1.111 121.588 120.500 -0.037 0.000 2.460 58 R HA 0.413 4.750 4.340 -0.006 0.000 0.303 58 R C -0.944 175.229 176.300 -0.211 0.000 0.968 58 R CA -0.441 55.537 56.100 -0.204 0.000 0.889 58 R CB 0.802 30.855 30.300 -0.411 0.000 1.123 58 R HN 0.655 nan 8.270 nan 0.000 0.455 59 D N 1.564 121.831 120.400 -0.223 0.000 2.339 59 D HA 0.124 4.761 4.640 -0.006 0.000 0.245 59 D C -0.520 175.556 176.300 -0.373 0.000 1.115 59 D CA 0.391 54.306 54.000 -0.143 0.000 0.917 59 D CB 0.756 41.514 40.800 -0.070 0.000 1.192 59 D HN 0.346 nan 8.370 nan 0.000 0.428 60 F N 1.781 121.733 119.950 0.002 0.000 2.550 60 F HA 0.225 4.749 4.527 -0.007 0.000 0.348 60 F C -1.733 174.047 175.800 -0.034 0.000 1.219 60 F CA -1.493 56.489 58.000 -0.030 0.000 1.203 60 F CB 1.255 40.218 39.000 -0.061 0.000 1.436 60 F HN -0.023 nan 8.300 nan 0.000 0.541 61 P HA 0.174 nan 4.420 nan 0.000 0.272 61 P C -2.260 175.071 177.300 0.051 0.000 1.240 61 P CA -1.299 61.832 63.100 0.052 0.000 0.791 61 P CB 0.678 32.388 31.700 0.016 0.000 0.978 62 P HA -0.223 nan 4.420 nan 0.000 0.218 62 P C 1.564 178.864 177.300 0.001 0.000 1.154 62 P CA 1.662 64.764 63.100 0.002 0.000 0.872 62 P CB 0.002 31.704 31.700 0.004 0.000 0.790 63 E N -0.695 119.510 120.200 0.008 0.000 2.031 63 E HA -0.200 4.146 4.350 -0.006 0.000 0.193 63 E C 1.970 178.574 176.600 0.007 0.000 0.994 63 E CA 1.364 57.764 56.400 0.001 0.000 0.800 63 E CB -0.493 29.205 29.700 -0.003 0.000 0.752 63 E HN 0.094 nan 8.360 nan 0.000 0.447 64 A N 0.674 123.511 122.820 0.029 0.000 1.897 64 A HA -0.159 4.157 4.320 -0.006 0.000 0.215 64 A C 2.085 179.754 177.584 0.142 0.000 1.181 64 A CA 1.548 53.628 52.037 0.072 0.000 0.620 64 A CB -0.511 18.511 19.000 0.037 0.000 0.821 64 A HN 0.377 nan 8.150 nan 0.000 0.443 65 M N 0.160 119.838 119.600 0.130 0.000 2.202 65 M HA -0.131 4.345 4.480 -0.006 0.000 0.262 65 M C 1.959 178.195 176.300 -0.106 0.000 1.063 65 M CA 1.453 56.760 55.300 0.010 0.000 1.097 65 M CB -0.593 31.991 32.600 -0.026 0.000 1.382 65 M HN 0.397 nan 8.290 nan 0.000 0.413 66 R N -1.203 119.258 120.500 -0.065 0.000 2.073 66 R HA -0.192 4.144 4.340 -0.006 0.000 0.234 66 R C 2.600 178.858 176.300 -0.070 0.000 1.134 66 R CA 1.703 57.755 56.100 -0.081 0.000 0.952 66 R CB -1.391 28.872 30.300 -0.062 0.000 0.850 66 R HN 0.641 nan 8.270 nan 0.000 0.433 67 C N 0.917 120.192 119.300 -0.041 0.000 2.401 67 C HA -0.145 4.311 4.460 -0.006 0.000 0.276 67 C C 2.736 177.698 174.990 -0.047 0.000 1.233 67 C CA 1.065 60.075 59.018 -0.013 0.000 1.753 67 C CB -0.832 26.916 27.740 0.012 0.000 2.029 67 C HN 0.425 nan 8.230 nan 0.000 0.478 68 R N -0.040 120.360 120.500 -0.166 0.000 2.070 68 R HA -0.076 4.261 4.340 -0.006 0.000 0.233 68 R C 2.756 178.718 176.300 -0.563 0.000 1.137 68 R CA 1.377 57.201 56.100 -0.459 0.000 0.945 68 R CB -0.392 29.406 30.300 -0.836 0.000 0.845 68 R HN 0.467 nan 8.270 nan 0.000 0.430 69 R N -0.262 119.978 120.500 -0.433 0.000 2.096 69 R HA -0.219 4.117 4.340 -0.006 0.000 0.240 69 R C 2.239 178.455 176.300 -0.140 0.000 1.139 69 R CA 2.161 58.092 56.100 -0.281 0.000 0.952 69 R CB -1.145 29.043 30.300 -0.186 0.000 0.854 69 R HN 0.499 nan 8.270 nan 0.000 0.436 70 H N 0.662 119.623 119.070 -0.181 0.000 2.321 70 H HA -0.165 4.388 4.556 -0.006 0.000 0.295 70 H C 1.845 177.050 175.328 -0.206 0.000 1.102 70 H CA 2.039 57.991 56.048 -0.160 0.000 1.266 70 H CB -0.313 29.367 29.762 -0.136 0.000 1.363 70 H HN 0.100 nan 8.280 nan 0.000 0.492 71 L N -0.879 120.162 121.223 -0.302 0.000 2.201 71 L HA -0.052 4.284 4.340 -0.006 0.000 0.212 71 L C 1.498 177.998 176.870 -0.616 0.000 1.105 71 L CA 1.322 55.889 54.840 -0.455 0.000 0.775 71 L CB -0.643 41.323 42.059 -0.156 0.000 0.913 71 L HN 0.237 nan 8.230 nan 0.000 0.440 72 F N -0.260 119.333 119.950 -0.595 0.000 2.220 72 F HA -0.009 4.515 4.527 -0.005 0.000 0.290 72 F C 2.240 177.852 175.800 -0.314 0.000 1.080 72 F CA 0.606 58.336 58.000 -0.451 0.000 1.318 72 F CB -1.094 37.815 39.000 -0.153 0.000 1.063 72 F HN 0.086 nan 8.300 nan 0.000 0.498 73 D N 0.519 120.915 120.400 -0.007 0.000 2.242 73 D HA -0.206 4.431 4.640 -0.006 0.000 0.190 73 D C 2.440 178.621 176.300 -0.198 0.000 1.012 73 D CA 1.794 55.759 54.000 -0.058 0.000 0.875 73 D CB -0.877 39.851 40.800 -0.119 0.000 0.922 73 D HN 0.105 nan 8.370 nan 0.000 0.448 74 V N 0.645 120.291 119.914 -0.446 0.000 2.237 74 V HA -0.258 3.858 4.120 -0.006 0.000 0.245 74 V C 2.276 178.025 176.094 -0.576 0.000 1.046 74 V CA 1.578 63.553 62.300 -0.543 0.000 1.007 74 V CB -0.740 30.644 31.823 -0.731 0.000 0.638 74 V HN 0.017 nan 8.190 nan 0.000 0.445 75 F N 0.350 119.774 119.950 -0.878 0.000 2.065 75 F HA -0.182 4.341 4.527 -0.006 0.000 0.298 75 F C 2.611 177.834 175.800 -0.962 0.000 1.112 75 F CA 1.537 58.592 58.000 -1.575 0.000 1.212 75 F CB -1.550 36.163 39.000 -2.144 0.000 0.975 75 F HN 0.242 nan 8.300 nan 0.000 0.476 76 H N -0.281 118.591 119.070 -0.330 0.000 2.290 76 H HA -0.135 4.417 4.556 -0.006 0.000 0.298 76 H C 2.360 177.605 175.328 -0.139 0.000 1.087 76 H CA 1.650 57.596 56.048 -0.170 0.000 1.291 76 H CB -0.910 28.851 29.762 -0.002 0.000 1.369 76 H HN 0.254 nan 8.280 nan 0.000 0.492 77 A N 0.578 123.410 122.820 0.020 0.000 1.917 77 A HA -0.200 4.116 4.320 -0.006 0.000 0.219 77 A C 2.685 180.365 177.584 0.159 0.000 1.182 77 A CA 2.410 54.487 52.037 0.067 0.000 0.633 77 A CB -0.998 18.013 19.000 0.019 0.000 0.819 77 A HN 0.438 nan 8.150 nan 0.000 0.448 78 T N 0.114 114.738 114.554 0.116 0.000 2.737 78 T HA 0.021 4.367 4.350 -0.006 0.000 0.265 78 T C 2.262 177.171 174.700 0.348 0.000 1.038 78 T CA 1.588 63.913 62.100 0.374 0.000 1.144 78 T CB -0.546 68.466 68.868 0.240 0.000 0.866 78 T HN 0.633 nan 8.240 nan 0.000 0.434 79 A N 1.920 124.786 122.820 0.077 0.000 1.849 79 A HA -0.240 4.077 4.320 -0.006 0.000 0.217 79 A C 2.206 179.920 177.584 0.217 0.000 1.202 79 A CA 2.384 54.391 52.037 -0.051 0.000 0.629 79 A CB -0.766 17.725 19.000 -0.848 0.000 0.834 79 A HN 0.498 nan 8.150 nan 0.000 0.447 80 K N -1.248 119.247 120.400 0.157 0.000 2.020 80 K HA -0.180 4.136 4.320 -0.006 0.000 0.212 80 K C 2.057 178.799 176.600 0.237 0.000 1.050 80 K CA 2.097 58.511 56.287 0.211 0.000 0.929 80 K CB -0.494 32.106 32.500 0.167 0.000 0.714 80 K HN 0.492 nan 8.250 nan 0.000 0.443 81 T N 0.122 114.837 114.554 0.269 0.000 2.737 81 T HA -0.154 4.192 4.350 -0.006 0.000 0.269 81 T C 1.300 176.093 174.700 0.155 0.000 1.040 81 T CA 1.499 63.724 62.100 0.209 0.000 1.142 81 T CB -0.234 68.810 68.868 0.293 0.000 0.861 81 T HN 0.213 nan 8.240 nan 0.000 0.456 82 F N 0.417 120.485 119.950 0.197 0.000 2.727 82 F HA 0.370 4.894 4.527 -0.006 0.000 0.302 82 F C 1.693 177.694 175.800 0.334 0.000 1.097 82 F CA -0.072 58.084 58.000 0.260 0.000 1.330 82 F CB 0.311 39.512 39.000 0.335 0.000 1.084 82 F HN 0.274 nan 8.300 nan 0.000 0.578 83 G N 0.700 109.758 108.800 0.429 0.000 2.248 83 G HA2 -0.292 3.664 3.960 -0.006 0.000 0.263 83 G HA3 -0.292 3.664 3.960 -0.006 0.000 0.263 83 G C -0.279 174.800 174.900 0.298 0.000 1.082 83 G CA -0.541 44.729 45.100 0.283 0.000 0.863 83 G HN 0.142 nan 8.290 nan 0.000 0.495 84 F N 0.414 120.507 119.950 0.237 0.000 2.397 84 F HA 0.567 5.090 4.527 -0.006 0.000 0.331 84 F C 0.887 176.933 175.800 0.410 0.000 1.090 84 F CA -0.852 57.337 58.000 0.314 0.000 1.065 84 F CB 1.242 40.429 39.000 0.312 0.000 1.184 84 F HN 0.158 nan 8.300 nan 0.000 0.499 85 E N 1.077 121.589 120.200 0.519 0.000 2.231 85 E HA 0.195 4.541 4.350 -0.006 0.000 0.277 85 E C -0.709 176.032 176.600 0.235 0.000 0.999 85 E CA -0.732 55.855 56.400 0.312 0.000 0.827 85 E CB 1.398 31.116 29.700 0.029 0.000 1.101 85 E HN 0.512 nan 8.360 nan 0.000 0.393 86 E N 2.523 122.724 120.200 0.001 0.000 2.301 86 E HA 0.197 4.543 4.350 -0.006 0.000 0.275 86 E C -1.330 175.091 176.600 -0.298 0.000 1.030 86 E CA -0.302 55.787 56.400 -0.518 0.000 0.852 86 E CB 0.639 30.071 29.700 -0.447 0.000 1.060 86 E HN 0.446 nan 8.360 nan 0.000 0.401 87 Y N 0.690 120.716 120.300 -0.458 0.000 2.669 87 Y HA 0.699 5.246 4.550 -0.006 0.000 0.335 87 Y C -1.253 174.527 175.900 -0.200 0.000 1.116 87 Y CA -1.198 56.691 58.100 -0.352 0.000 1.081 87 Y CB 1.744 39.943 38.460 -0.434 0.000 1.297 87 Y HN 0.390 nan 8.280 nan 0.000 0.484 88 D N 0.237 120.559 120.400 -0.130 0.000 2.736 88 D HA 0.708 5.345 4.640 -0.006 0.000 0.223 88 D C -1.538 174.792 176.300 0.051 0.000 1.231 88 D CA -0.311 53.601 54.000 -0.147 0.000 0.818 88 D CB 2.355 43.084 40.800 -0.117 0.000 1.587 88 D HN 1.031 nan 8.370 nan 0.000 0.463 89 A N 2.072 124.927 122.820 0.058 0.000 2.387 89 A HA 0.898 5.215 4.320 -0.006 0.000 0.298 89 A C -2.589 175.024 177.584 0.048 0.000 1.165 89 A CA -1.389 50.696 52.037 0.080 0.000 0.814 89 A CB 0.874 19.943 19.000 0.115 0.000 1.357 89 A HN 0.477 nan 8.150 nan 0.000 0.443 90 P HA 0.200 nan 4.420 nan 0.000 0.275 90 P C 0.861 178.190 177.300 0.050 0.000 1.227 90 P CA -0.269 62.855 63.100 0.039 0.000 0.781 90 P CB 1.016 32.734 31.700 0.031 0.000 0.906 91 V N 3.387 123.329 119.914 0.047 0.000 2.515 91 V HA -0.095 4.021 4.120 -0.006 0.000 0.250 91 V C 0.831 176.952 176.094 0.046 0.000 1.058 91 V CA 1.299 63.634 62.300 0.058 0.000 1.064 91 V CB -0.518 31.344 31.823 0.065 0.000 0.675 91 V HN 0.328 nan 8.190 nan 0.000 0.461 92 L N 1.449 122.687 121.223 0.024 0.000 2.292 92 L HA 0.529 4.865 4.340 -0.006 0.000 0.284 92 L C -0.159 176.729 176.870 0.030 0.000 1.065 92 L CA 0.446 55.292 54.840 0.010 0.000 0.806 92 L CB 0.829 42.887 42.059 -0.003 0.000 1.175 92 L HN 0.214 nan 8.230 nan 0.000 0.431 93 E N 1.856 122.090 120.200 0.056 0.000 2.410 93 E HA 0.282 4.628 4.350 -0.006 0.000 0.269 93 E C -1.188 175.439 176.600 0.045 0.000 0.937 93 E CA -0.712 55.734 56.400 0.076 0.000 0.793 93 E CB 2.078 31.883 29.700 0.175 0.000 1.314 93 E HN 0.543 nan 8.360 nan 0.000 0.447 94 S N 0.216 115.924 115.700 0.013 0.000 2.562 94 S HA -0.036 4.430 4.470 -0.006 0.000 0.281 94 S C 1.145 175.771 174.600 0.043 0.000 1.333 94 S CA 0.224 58.415 58.200 -0.015 0.000 1.052 94 S CB 0.656 63.853 63.200 -0.004 0.000 0.884 94 S HN 0.574 nan 8.310 nan 0.000 0.506 95 E N 3.172 123.363 120.200 -0.016 0.000 2.058 95 E HA -0.179 4.168 4.350 -0.006 0.000 0.194 95 E C 2.339 179.000 176.600 0.102 0.000 0.997 95 E CA 1.670 58.103 56.400 0.055 0.000 0.801 95 E CB -0.441 29.220 29.700 -0.066 0.000 0.746 95 E HN 0.925 nan 8.360 nan 0.000 0.450 96 E N 0.772 120.993 120.200 0.035 0.000 2.169 96 E HA -0.270 4.076 4.350 -0.006 0.000 0.202 96 E C 1.852 178.477 176.600 0.042 0.000 1.016 96 E CA 1.659 58.093 56.400 0.055 0.000 0.817 96 E CB -1.178 28.567 29.700 0.076 0.000 0.736 96 E HN 0.297 nan 8.360 nan 0.000 0.462 97 L N -0.964 120.233 121.223 -0.043 0.000 2.127 97 L HA -0.095 4.241 4.340 -0.006 0.000 0.211 97 L C 1.436 178.170 176.870 -0.227 0.000 1.089 97 L CA 1.547 56.266 54.840 -0.202 0.000 0.757 97 L CB -0.198 41.546 42.059 -0.526 0.000 0.899 97 L HN 0.533 nan 8.230 nan 0.000 0.434 98 Y N -1.233 119.134 120.300 0.112 0.000 2.683 98 Y HA 0.321 4.867 4.550 -0.006 0.000 0.297 98 Y C 0.325 176.269 175.900 0.073 0.000 1.147 98 Y CA -0.656 57.510 58.100 0.110 0.000 1.274 98 Y CB -0.369 38.140 38.460 0.082 0.000 1.143 98 Y HN -0.045 nan 8.280 nan 0.000 0.527 99 I N 1.414 122.068 120.570 0.140 0.000 2.278 99 I HA 0.155 4.321 4.170 -0.006 0.000 0.296 99 I C 0.815 176.949 176.117 0.028 0.000 1.121 99 I CA 0.497 61.844 61.300 0.078 0.000 1.267 99 I CB 0.465 38.496 38.000 0.051 0.000 1.447 99 I HN 0.355 nan 8.210 nan 0.000 0.509 100 R N 3.281 123.802 120.500 0.035 0.000 2.493 100 R HA 0.249 4.586 4.340 -0.006 0.000 0.177 100 R C 0.049 176.348 176.300 -0.001 0.000 0.861 100 R CA -0.459 55.639 56.100 -0.002 0.000 1.083 100 R CB 0.229 30.534 30.300 0.009 0.000 1.328 100 R HN 0.279 nan 8.270 nan 0.000 0.615 101 K N 0.642 121.048 120.400 0.009 0.000 3.244 101 K HA -0.157 4.159 4.320 -0.006 0.000 0.270 101 K C -0.398 176.194 176.600 -0.013 0.000 1.016 101 K CA 0.402 56.690 56.287 0.002 0.000 0.754 101 K CB -1.216 31.288 32.500 0.007 0.000 1.326 101 K HN 0.400 nan 8.250 nan 0.000 0.465 102 A N 0.635 123.439 122.820 -0.027 0.000 2.988 102 A HA 0.497 4.813 4.320 -0.006 0.000 0.288 102 A C 1.460 179.014 177.584 -0.049 0.000 1.385 102 A CA 0.593 52.605 52.037 -0.041 0.000 1.001 102 A CB -0.190 18.774 19.000 -0.060 0.000 1.071 102 A HN 1.030 nan 8.150 nan 0.000 0.608 103 G N -0.369 108.410 108.800 -0.034 0.000 2.153 103 G HA2 -0.259 3.697 3.960 -0.006 0.000 0.252 103 G HA3 -0.259 3.697 3.960 -0.006 0.000 0.252 103 G C 0.042 174.917 174.900 -0.041 0.000 0.994 103 G CA 0.591 45.670 45.100 -0.035 0.000 0.698 103 G HN 0.684 nan 8.290 nan 0.000 0.521 104 E N -0.504 119.670 120.200 -0.042 0.000 2.397 104 E HA 0.350 4.696 4.350 -0.006 0.000 0.254 104 E C 0.945 177.527 176.600 -0.030 0.000 1.231 104 E CA -0.227 56.144 56.400 -0.048 0.000 0.954 104 E CB 0.561 30.228 29.700 -0.055 0.000 1.024 104 E HN 0.426 nan 8.360 nan 0.000 0.481 105 E N 0.272 120.453 120.200 -0.030 0.000 2.452 105 E HA 0.019 4.365 4.350 -0.006 0.000 0.197 105 E C 1.631 178.230 176.600 -0.002 0.000 1.022 105 E CA -0.019 56.371 56.400 -0.017 0.000 0.890 105 E CB 0.253 29.940 29.700 -0.022 0.000 0.918 105 E HN 0.472 nan 8.360 nan 0.000 0.496 106 I N 0.924 121.492 120.570 -0.004 0.000 2.761 106 I HA -0.157 4.010 4.170 -0.006 0.000 0.261 106 I C 1.825 177.955 176.117 0.022 0.000 1.198 106 I CA 0.862 62.170 61.300 0.013 0.000 1.482 106 I CB 0.245 38.248 38.000 0.004 0.000 1.100 106 I HN 0.007 nan 8.210 nan 0.000 0.445 107 T N 0.511 115.079 114.554 0.022 0.000 2.821 107 T HA -0.139 4.207 4.350 -0.006 0.000 0.267 107 T C 1.511 176.231 174.700 0.033 0.000 1.046 107 T CA 1.439 63.559 62.100 0.032 0.000 1.139 107 T CB -0.031 68.856 68.868 0.031 0.000 0.871 107 T HN 0.322 nan 8.240 nan 0.000 0.454 108 E N 0.973 121.193 120.200 0.034 0.000 2.307 108 E HA 0.118 4.464 4.350 -0.006 0.000 0.195 108 E C 1.193 177.841 176.600 0.080 0.000 0.975 108 E CA 0.189 56.617 56.400 0.045 0.000 0.878 108 E CB -0.026 29.694 29.700 0.034 0.000 0.845 108 E HN 0.442 nan 8.360 nan 0.000 0.488 109 Q N 0.411 120.261 119.800 0.084 0.000 2.892 109 Q HA 0.111 4.447 4.340 -0.006 0.000 0.237 109 Q C -0.565 175.546 176.000 0.185 0.000 1.157 109 Q CA 0.097 55.987 55.803 0.145 0.000 0.939 109 Q CB -0.426 28.378 28.738 0.109 0.000 1.715 109 Q HN 0.121 nan 8.270 nan 0.000 0.451 110 M N 0.147 119.827 119.600 0.134 0.000 2.464 110 M HA 0.355 4.832 4.480 -0.006 0.000 0.308 110 M C -1.383 174.933 176.300 0.027 0.000 1.127 110 M CA -0.513 54.852 55.300 0.108 0.000 0.913 110 M CB 1.260 33.878 32.600 0.029 0.000 1.689 110 M HN 0.049 nan 8.290 nan 0.000 0.445 111 F N 4.793 124.735 119.950 -0.013 0.000 2.499 111 F HA 0.316 4.839 4.527 -0.006 0.000 0.353 111 F C 0.126 175.936 175.800 0.016 0.000 1.196 111 F CA -0.662 57.306 58.000 -0.053 0.000 1.244 111 F CB -0.430 38.538 39.000 -0.053 0.000 1.577 111 F HN 0.496 nan 8.300 nan 0.000 0.614 112 N N 3.127 121.885 118.700 0.097 0.000 2.417 112 N HA 0.678 5.414 4.740 -0.006 0.000 0.300 112 N C -0.755 174.867 175.510 0.187 0.000 1.102 112 N CA -0.524 52.569 53.050 0.072 0.000 0.886 112 N CB 2.114 40.598 38.487 -0.006 0.000 1.203 112 N HN 0.339 nan 8.380 nan 0.000 0.496 113 F N -2.023 117.892 119.950 -0.058 0.000 3.169 113 F HA 0.674 5.198 4.527 -0.006 0.000 0.325 113 F C -1.747 174.019 175.800 -0.056 0.000 1.175 113 F CA -1.380 56.584 58.000 -0.060 0.000 0.887 113 F CB 1.166 40.129 39.000 -0.061 0.000 1.457 113 F HN 0.241 nan 8.300 nan 0.000 0.496 114 I N 1.068 121.718 120.570 0.134 0.000 2.465 114 I HA 0.280 4.447 4.170 -0.006 0.000 0.291 114 I C 0.280 176.471 176.117 0.125 0.000 1.014 114 I CA -0.603 60.697 61.300 0.000 0.000 1.093 114 I CB 2.070 40.082 38.000 0.019 0.000 1.267 114 I HN 0.928 nan 8.210 nan 0.000 0.431 115 T N 2.669 117.235 114.554 0.021 0.000 3.067 115 T HA -0.033 4.314 4.350 -0.006 0.000 0.257 115 T C 1.381 176.120 174.700 0.065 0.000 1.105 115 T CA 1.377 63.528 62.100 0.086 0.000 1.104 115 T CB 0.035 68.923 68.868 0.033 0.000 0.925 115 T HN 0.689 nan 8.240 nan 0.000 0.498 116 K N -0.950 119.478 120.400 0.046 0.000 9.671 116 K HA -0.156 4.160 4.320 -0.006 0.000 0.509 116 K C 0.971 177.598 176.600 0.045 0.000 0.371 116 K CA 1.382 57.696 56.287 0.045 0.000 1.956 116 K CB -2.300 30.225 32.500 0.042 0.000 0.711 116 K HN 0.743 nan 8.250 nan 0.000 1.081 117 G N 0.633 109.456 108.800 0.039 0.000 2.439 117 G HA2 0.471 4.427 3.960 -0.006 0.000 0.298 117 G HA3 0.471 4.427 3.960 -0.006 0.000 0.298 117 G C 1.152 176.073 174.900 0.036 0.000 1.044 117 G CA 0.884 46.005 45.100 0.034 0.000 1.168 117 G HN 1.634 nan 8.290 nan 0.000 0.433 118 G N 1.428 110.255 108.800 0.045 0.000 2.541 118 G HA2 0.035 3.992 3.960 -0.006 0.000 0.201 118 G HA3 0.035 3.992 3.960 -0.006 0.000 0.201 118 G C 0.196 175.174 174.900 0.130 0.000 1.026 118 G CA 0.501 45.634 45.100 0.055 0.000 0.687 118 G HN 1.856 nan 8.290 nan 0.000 0.492 119 H N -0.605 118.449 119.070 -0.027 0.000 2.962 119 H HA 0.179 4.731 4.556 -0.006 0.000 0.205 119 H C 0.242 175.532 175.328 -0.063 0.000 1.192 119 H CA 0.506 56.533 56.048 -0.034 0.000 1.443 119 H CB -0.682 29.063 29.762 -0.029 0.000 1.760 119 H HN 0.854 nan 8.280 nan 0.000 0.375 120 R N 1.524 121.729 120.500 -0.493 0.000 2.707 120 R HA 0.643 4.979 4.340 -0.006 0.000 0.270 120 R C -0.229 175.830 176.300 -0.402 0.000 1.083 120 R CA 0.071 55.926 56.100 -0.409 0.000 1.182 120 R CB 1.058 31.132 30.300 -0.378 0.000 1.084 120 R HN 0.632 nan 8.270 nan 0.000 0.528 121 V N -4.074 115.589 119.914 -0.419 0.000 3.202 121 V HA 0.938 5.054 4.120 -0.006 0.000 0.306 121 V C -1.167 174.693 176.094 -0.390 0.000 1.283 121 V CA -0.646 61.413 62.300 -0.403 0.000 1.065 121 V CB 1.535 33.045 31.823 -0.521 0.000 1.079 121 V HN 1.216 nan 8.190 nan 0.000 0.448 122 A N 0.949 123.635 122.820 -0.223 0.000 2.589 122 A HA 0.783 5.099 4.320 -0.006 0.000 0.296 122 A C -1.303 176.269 177.584 -0.021 0.000 1.062 122 A CA -0.705 51.276 52.037 -0.093 0.000 0.686 122 A CB 1.521 20.504 19.000 -0.028 0.000 1.282 122 A HN 1.141 nan 8.150 nan 0.000 0.404 123 L N 2.848 124.082 121.223 0.018 0.000 2.360 123 L HA 0.338 4.674 4.340 -0.006 0.000 0.276 123 L C 1.256 178.133 176.870 0.011 0.000 1.121 123 L CA -0.597 54.220 54.840 -0.037 0.000 0.845 123 L CB 0.704 42.589 42.059 -0.290 0.000 1.143 123 L HN 0.921 nan 8.230 nan 0.000 0.452 124 R N 4.501 125.035 120.500 0.058 0.000 2.537 124 R HA 0.034 4.370 4.340 -0.006 0.000 0.281 124 R C -2.202 174.121 176.300 0.039 0.000 0.988 124 R CA -0.846 55.276 56.100 0.037 0.000 1.077 124 R CB 0.168 30.573 30.300 0.175 0.000 0.932 124 R HN 0.353 nan 8.270 nan 0.000 0.409 125 P HA 0.053 nan 4.420 nan 0.000 0.268 125 P C -0.989 176.356 177.300 0.076 0.000 1.248 125 P CA 0.468 63.587 63.100 0.031 0.000 0.851 125 P CB 0.483 32.175 31.700 -0.014 0.000 1.238 126 E N -2.289 117.969 120.200 0.096 0.000 2.392 126 E HA 0.407 4.753 4.350 -0.006 0.000 0.279 126 E C 0.098 176.802 176.600 0.172 0.000 0.964 126 E CA -0.865 55.617 56.400 0.137 0.000 0.777 126 E CB 0.657 30.452 29.700 0.158 0.000 1.249 126 E HN -0.352 nan 8.360 nan 0.000 0.449 127 M N 1.270 120.941 119.600 0.118 0.000 2.287 127 M HA 0.027 4.504 4.480 -0.006 0.000 0.266 127 M C 1.499 177.867 176.300 0.112 0.000 1.079 127 M CA 1.922 57.293 55.300 0.119 0.000 1.146 127 M CB -0.329 32.326 32.600 0.091 0.000 1.374 127 M HN 0.786 nan 8.290 nan 0.000 0.435 128 T N 1.382 115.974 114.554 0.062 0.000 2.624 128 T HA -0.146 4.200 4.350 -0.006 0.000 0.268 128 T C -0.797 173.841 174.700 -0.103 0.000 1.041 128 T CA 2.146 64.213 62.100 -0.055 0.000 1.159 128 T CB -1.729 66.996 68.868 -0.237 0.000 0.863 128 T HN 0.297 nan 8.240 nan 0.000 0.434 129 P HA -0.030 nan 4.420 nan 0.000 0.215 129 P C 1.748 178.871 177.300 -0.295 0.000 1.153 129 P CA 1.184 64.151 63.100 -0.221 0.000 0.853 129 P CB -0.184 31.421 31.700 -0.157 0.000 0.788 130 S N -0.597 115.036 115.700 -0.112 0.000 2.399 130 S HA -0.134 4.332 4.470 -0.006 0.000 0.231 130 S C 1.755 176.343 174.600 -0.019 0.000 1.022 130 S CA 0.868 59.034 58.200 -0.058 0.000 0.983 130 S CB -1.105 62.133 63.200 0.065 0.000 0.803 130 S HN 0.069 nan 8.310 nan 0.000 0.480 131 L N 2.344 123.573 121.223 0.010 0.000 2.005 131 L HA 0.050 4.386 4.340 -0.006 0.000 0.207 131 L C 2.402 179.179 176.870 -0.156 0.000 1.072 131 L CA 1.984 56.807 54.840 -0.028 0.000 0.744 131 L CB -1.276 40.775 42.059 -0.014 0.000 0.895 131 L HN 0.220 nan 8.230 nan 0.000 0.433 132 A N -0.266 122.424 122.820 -0.216 0.000 1.948 132 A HA -0.294 4.022 4.320 -0.006 0.000 0.220 132 A C 2.555 179.959 177.584 -0.300 0.000 1.177 132 A CA 2.081 53.952 52.037 -0.277 0.000 0.636 132 A CB -0.735 18.034 19.000 -0.384 0.000 0.815 132 A HN 0.562 nan 8.150 nan 0.000 0.449 133 R N -1.023 119.279 120.500 -0.330 0.000 2.070 133 R HA -0.126 4.210 4.340 -0.006 0.000 0.232 133 R C 1.979 178.204 176.300 -0.126 0.000 1.138 133 R CA 1.692 57.644 56.100 -0.247 0.000 0.936 133 R CB -0.452 29.712 30.300 -0.227 0.000 0.839 133 R HN 0.387 nan 8.270 nan 0.000 0.429 134 L N 1.039 122.221 121.223 -0.067 0.000 2.013 134 L HA -0.221 4.116 4.340 -0.006 0.000 0.212 134 L C 2.333 179.194 176.870 -0.015 0.000 1.073 134 L CA 1.627 56.478 54.840 0.018 0.000 0.753 134 L CB -0.692 41.450 42.059 0.138 0.000 0.890 134 L HN 0.273 nan 8.230 nan 0.000 0.432 135 L N -1.442 119.693 121.223 -0.147 0.000 1.956 135 L HA -0.300 4.036 4.340 -0.006 0.000 0.216 135 L C 2.514 179.294 176.870 -0.151 0.000 1.073 135 L CA 1.573 56.258 54.840 -0.259 0.000 0.762 135 L CB -0.707 41.135 42.059 -0.361 0.000 0.889 135 L HN 0.246 nan 8.230 nan 0.000 0.433 136 L N -0.369 120.775 121.223 -0.132 0.000 2.129 136 L HA -0.196 4.141 4.340 -0.006 0.000 0.212 136 L C 2.599 179.435 176.870 -0.057 0.000 1.087 136 L CA 1.329 56.117 54.840 -0.087 0.000 0.757 136 L CB -0.974 41.041 42.059 -0.075 0.000 0.896 136 L HN 0.390 nan 8.230 nan 0.000 0.434 137 G N -0.434 108.336 108.800 -0.050 0.000 2.440 137 G HA2 -0.315 3.641 3.960 -0.006 0.000 0.218 137 G HA3 -0.315 3.641 3.960 -0.006 0.000 0.218 137 G C 1.620 176.516 174.900 -0.006 0.000 1.154 137 G CA 0.730 45.817 45.100 -0.021 0.000 0.767 137 G HN 0.176 nan 8.290 nan 0.000 0.552 138 K N 0.248 120.649 120.400 0.002 0.000 2.152 138 K HA 0.130 4.447 4.320 -0.006 0.000 0.206 138 K C 1.830 178.428 176.600 -0.004 0.000 1.048 138 K CA 0.972 57.270 56.287 0.019 0.000 0.933 138 K CB -0.614 31.913 32.500 0.044 0.000 0.721 138 K HN 0.515 nan 8.250 nan 0.000 0.447 139 G N -1.654 107.131 108.800 -0.026 0.000 2.550 139 G HA2 -0.461 3.495 3.960 -0.006 0.000 0.277 139 G HA3 -0.461 3.495 3.960 -0.006 0.000 0.277 139 G C 1.015 175.899 174.900 -0.027 0.000 1.190 139 G CA 1.432 46.516 45.100 -0.026 0.000 0.971 139 G HN 0.422 nan 8.290 nan 0.000 0.559 140 R N -0.112 120.377 120.500 -0.020 0.000 2.120 140 R HA 0.160 4.497 4.340 -0.006 0.000 0.234 140 R C 3.184 179.476 176.300 -0.013 0.000 1.123 140 R CA 2.945 59.034 56.100 -0.018 0.000 0.975 140 R CB -1.473 28.819 30.300 -0.013 0.000 0.866 140 R HN 2.241 nan 8.270 nan 0.000 0.446 141 S N -0.069 115.628 115.700 -0.005 0.000 2.547 141 S HA 0.058 4.524 4.470 -0.006 0.000 0.235 141 S C 0.856 175.462 174.600 0.010 0.000 0.980 141 S CA 0.453 58.657 58.200 0.006 0.000 0.941 141 S CB -0.493 62.717 63.200 0.015 0.000 0.763 141 S HN 0.470 nan 8.310 nan 0.000 0.532 142 L N 2.737 123.956 121.223 -0.008 0.000 2.361 142 L HA 0.475 4.812 4.340 -0.006 0.000 0.278 142 L C -0.684 176.168 176.870 -0.030 0.000 1.113 142 L CA -0.379 54.448 54.840 -0.021 0.000 0.849 142 L CB 0.120 42.131 42.059 -0.081 0.000 1.155 142 L HN 0.279 nan 8.230 nan 0.000 0.452 143 L N 6.644 127.863 121.223 -0.006 0.000 2.289 143 L HA 0.511 4.847 4.340 -0.006 0.000 0.285 143 L C -0.379 176.468 176.870 -0.039 0.000 1.049 143 L CA -0.278 54.556 54.840 -0.011 0.000 0.804 143 L CB 1.055 43.125 42.059 0.018 0.000 1.195 143 L HN 0.535 nan 8.230 nan 0.000 0.428 144 L N 3.505 124.695 121.223 -0.054 0.000 2.354 144 L HA 0.630 4.967 4.340 -0.006 0.000 0.264 144 L C -1.911 174.923 176.870 -0.059 0.000 1.008 144 L CA -1.866 52.927 54.840 -0.079 0.000 0.819 144 L CB 1.789 43.788 42.059 -0.100 0.000 1.339 144 L HN 0.492 nan 8.230 nan 0.000 0.420 145 P HA 0.415 nan 4.420 nan 0.000 0.272 145 P C -1.208 176.030 177.300 -0.103 0.000 1.230 145 P CA -0.384 62.658 63.100 -0.097 0.000 0.788 145 P CB 1.226 32.875 31.700 -0.085 0.000 0.949 146 A N 1.455 124.176 122.820 -0.164 0.000 2.401 146 A HA 0.621 4.937 4.320 -0.006 0.000 0.310 146 A C -0.653 176.820 177.584 -0.186 0.000 1.075 146 A CA -0.757 51.187 52.037 -0.157 0.000 0.746 146 A CB 1.291 20.087 19.000 -0.340 0.000 1.277 146 A HN 0.507 nan 8.150 nan 0.000 0.425 147 K N 1.662 122.019 120.400 -0.071 0.000 2.575 147 K HA 0.331 4.647 4.320 -0.006 0.000 0.236 147 K C -1.975 174.739 176.600 0.190 0.000 0.976 147 K CA -0.048 56.044 56.287 -0.325 0.000 0.985 147 K CB 1.181 33.144 32.500 -0.896 0.000 1.198 147 K HN 0.628 nan 8.250 nan 0.000 0.464 148 W N 3.085 124.454 121.300 0.114 0.000 2.632 148 W HA 0.347 5.003 4.660 -0.006 0.000 0.328 148 W C -0.278 176.638 176.519 0.662 0.000 1.044 148 W CA -1.081 56.457 57.345 0.321 0.000 1.225 148 W CB 0.845 30.272 29.460 -0.056 0.000 1.396 148 W HN 0.405 nan 8.180 nan 0.000 0.499 149 Y N 0.125 120.855 120.300 0.717 0.000 2.609 149 Y HA 0.837 5.384 4.550 -0.006 0.000 0.342 149 Y C -0.765 175.188 175.900 0.088 0.000 1.058 149 Y CA -1.561 56.774 58.100 0.391 0.000 1.055 149 Y CB 2.079 40.679 38.460 0.234 0.000 1.292 149 Y HN 0.291 nan 8.280 nan 0.000 0.476 150 S N 1.437 117.017 115.700 -0.199 0.000 2.567 150 S HA 0.647 5.113 4.470 -0.006 0.000 0.270 150 S C -1.760 172.767 174.600 -0.122 0.000 1.152 150 S CA -0.834 57.066 58.200 -0.500 0.000 0.835 150 S CB 0.902 63.495 63.200 -1.011 0.000 1.115 150 S HN 0.721 nan 8.310 nan 0.000 0.459 151 I N 3.845 124.329 120.570 -0.142 0.000 2.778 151 I HA 0.326 4.492 4.170 -0.006 0.000 0.285 151 I C -2.361 173.767 176.117 0.018 0.000 1.236 151 I CA -1.574 59.673 61.300 -0.087 0.000 1.089 151 I CB 1.307 39.134 38.000 -0.289 0.000 1.601 151 I HN 0.330 nan 8.210 nan 0.000 0.573 152 P HA 0.184 nan 4.420 nan 0.000 0.286 152 P C -0.797 176.405 177.300 -0.163 0.000 1.261 152 P CA -0.434 62.637 63.100 -0.049 0.000 0.821 152 P CB 1.377 33.028 31.700 -0.081 0.000 1.013 153 Q N 0.667 120.260 119.800 -0.345 0.000 2.394 153 Q HA 0.338 4.674 4.340 -0.006 0.000 0.248 153 Q C -1.131 174.619 176.000 -0.415 0.000 0.992 153 Q CA 0.103 55.463 55.803 -0.739 0.000 0.888 153 Q CB 0.482 28.769 28.738 -0.752 0.000 1.257 153 Q HN 0.509 nan 8.270 nan 0.000 0.462 154 C N 2.606 121.523 119.300 -0.638 0.000 2.888 154 C HA 0.503 4.959 4.460 -0.006 0.000 0.308 154 C C -1.707 172.997 174.990 -0.476 0.000 1.213 154 C CA -0.750 58.040 59.018 -0.381 0.000 1.461 154 C CB 0.853 28.343 27.740 -0.416 0.000 1.934 154 C HN 0.943 nan 8.230 nan 0.000 0.474 155 W N 2.422 123.658 121.300 -0.107 0.000 2.463 155 W HA 0.625 5.281 4.660 -0.007 0.000 0.316 155 W C 0.026 176.603 176.519 0.097 0.000 1.004 155 W CA -0.424 56.837 57.345 -0.139 0.000 1.309 155 W CB 0.757 29.956 29.460 -0.434 0.000 1.288 155 W HN 0.363 nan 8.180 nan 0.000 0.423 156 R N 2.530 123.249 120.500 0.365 0.000 2.393 156 R HA 0.221 4.557 4.340 -0.006 0.000 0.315 156 R C -0.839 175.815 176.300 0.589 0.000 0.952 156 R CA -1.309 55.029 56.100 0.396 0.000 0.842 156 R CB 1.827 32.253 30.300 0.211 0.000 1.163 156 R HN 0.310 nan 8.270 nan 0.000 0.450 157 Y N 3.204 123.744 120.300 0.400 0.000 2.758 157 Y HA 0.046 4.593 4.550 -0.006 0.000 0.351 157 Y C 0.423 176.386 175.900 0.104 0.000 1.214 157 Y CA 0.007 58.219 58.100 0.186 0.000 1.983 157 Y CB -0.565 37.790 38.460 -0.175 0.000 2.062 157 Y HN 0.609 nan 8.280 nan 0.000 0.416 158 E N 0.805 121.100 120.200 0.158 0.000 3.362 158 E HA 0.671 5.018 4.350 -0.006 0.000 0.253 158 E C -0.086 176.496 176.600 -0.029 0.000 0.962 158 E CA -0.216 56.205 56.400 0.035 0.000 1.399 158 E CB 1.026 30.758 29.700 0.054 0.000 1.668 158 E HN 0.305 nan 8.360 nan 0.000 0.563 159 A N 0.422 123.228 122.820 -0.022 0.000 2.708 159 A HA 0.277 4.594 4.320 -0.006 0.000 0.293 159 A C 0.448 178.025 177.584 -0.010 0.000 1.303 159 A CA -0.149 51.867 52.037 -0.035 0.000 0.949 159 A CB -0.715 18.262 19.000 -0.037 0.000 1.121 159 A HN 0.615 nan 8.150 nan 0.000 0.542 160 I N -0.849 119.728 120.570 0.012 0.000 4.895 160 I HA -0.351 3.815 4.170 -0.006 0.000 0.039 160 I C 1.337 177.464 176.117 0.015 0.000 0.635 160 I CA 2.441 63.756 61.300 0.024 0.000 0.271 160 I CB -1.776 36.239 38.000 0.026 0.000 0.354 160 I HN 0.590 nan 8.210 nan 0.000 0.150 161 T N 0.233 114.794 114.554 0.013 0.000 2.882 161 T HA 0.520 4.867 4.350 -0.006 0.000 0.287 161 T C 0.710 175.419 174.700 0.016 0.000 1.014 161 T CA 0.205 62.315 62.100 0.017 0.000 1.049 161 T CB 1.994 70.873 68.868 0.017 0.000 1.001 161 T HN 0.704 nan 8.240 nan 0.000 0.525 162 R N 1.310 121.826 120.500 0.028 0.000 2.040 162 R HA 0.231 4.567 4.340 -0.006 0.000 0.219 162 R C 1.817 178.147 176.300 0.049 0.000 1.216 162 R CA 0.909 57.037 56.100 0.047 0.000 0.952 162 R CB -0.694 29.650 30.300 0.074 0.000 0.833 162 R HN 0.774 nan 8.270 nan 0.000 0.456 163 G N 0.539 109.375 108.800 0.060 0.000 4.125 163 G HA2 0.192 4.148 3.960 -0.006 0.000 0.301 163 G HA3 0.192 4.148 3.960 -0.006 0.000 0.301 163 G C -0.480 174.426 174.900 0.010 0.000 1.273 163 G CA -0.420 44.706 45.100 0.044 0.000 1.095 163 G HN 0.096 nan 8.290 nan 0.000 0.582 164 R N 0.983 121.481 120.500 -0.004 0.000 2.653 164 R HA 0.229 4.565 4.340 -0.006 0.000 0.269 164 R C 0.128 176.414 176.300 -0.024 0.000 1.603 164 R CA -0.452 55.622 56.100 -0.043 0.000 1.671 164 R CB 0.622 30.897 30.300 -0.042 0.000 1.300 164 R HN 0.335 nan 8.270 nan 0.000 0.668 165 R N 0.100 120.593 120.500 -0.012 0.000 2.707 165 R HA 0.234 4.571 4.340 -0.006 0.000 0.270 165 R C 1.312 177.624 176.300 0.020 0.000 1.083 165 R CA -0.236 55.871 56.100 0.013 0.000 1.182 165 R CB 1.104 31.415 30.300 0.019 0.000 1.084 165 R HN 0.168 nan 8.270 nan 0.000 0.528 166 R N 0.693 121.230 120.500 0.062 0.000 2.285 166 R HA -0.086 4.251 4.340 -0.006 0.000 0.213 166 R C 0.489 176.760 176.300 -0.047 0.000 1.068 166 R CA 0.953 57.139 56.100 0.143 0.000 1.004 166 R CB 0.041 30.530 30.300 0.315 0.000 0.873 166 R HN 0.506 nan 8.270 nan 0.000 0.467 167 E N 0.685 120.735 120.200 -0.250 0.000 2.356 167 E HA 0.111 4.458 4.350 -0.006 0.000 0.275 167 E C -1.666 174.782 176.600 -0.252 0.000 0.904 167 E CA -0.716 55.275 56.400 -0.682 0.000 0.757 167 E CB 1.707 30.519 29.700 -1.480 0.000 1.232 167 E HN 0.220 nan 8.360 nan 0.000 0.442 168 H N 1.626 120.429 119.070 -0.446 0.000 3.079 168 H HA 0.319 4.872 4.556 -0.006 0.000 0.356 168 H C -1.799 173.424 175.328 -0.176 0.000 1.221 168 H CA -0.598 55.366 56.048 -0.139 0.000 1.185 168 H CB 0.010 29.756 29.762 -0.026 0.000 1.882 168 H HN 0.436 nan 8.280 nan 0.000 0.543 169 Y N 1.064 121.348 120.300 -0.027 0.000 2.301 169 Y HA 0.311 4.857 4.550 -0.006 0.000 0.325 169 Y C 0.754 176.650 175.900 -0.007 0.000 1.203 169 Y CA -0.044 58.036 58.100 -0.032 0.000 1.255 169 Y CB 1.488 40.081 38.460 0.221 0.000 1.232 169 Y HN 0.607 nan 8.280 nan 0.000 0.501 170 Q N 3.167 122.992 119.800 0.043 0.000 2.269 170 Q HA 0.170 4.506 4.340 -0.006 0.000 0.263 170 Q C -1.910 174.116 176.000 0.043 0.000 0.983 170 Q CA -0.830 55.025 55.803 0.087 0.000 0.777 170 Q CB 0.907 29.649 28.738 0.007 0.000 1.273 170 Q HN 0.765 nan 8.270 nan 0.000 0.440 171 W N 5.317 126.451 121.300 -0.278 0.000 2.485 171 W HA 0.338 4.994 4.660 -0.006 0.000 0.315 171 W C -1.241 175.117 176.519 -0.268 0.000 1.304 171 W CA -0.349 56.690 57.345 -0.510 0.000 1.345 171 W CB 0.323 28.984 29.460 -1.331 0.000 1.368 171 W HN 0.545 nan 8.180 nan 0.000 0.497 172 N N 6.168 124.669 118.700 -0.333 0.000 2.425 172 N HA 0.329 5.065 4.740 -0.006 0.000 0.268 172 N C -0.344 174.777 175.510 -0.648 0.000 0.991 172 N CA -0.278 52.502 53.050 -0.450 0.000 0.931 172 N CB 1.011 39.427 38.487 -0.119 0.000 1.130 172 N HN 0.134 nan 8.380 nan 0.000 0.493 173 M N 1.563 120.482 119.600 -1.135 0.000 2.227 173 M HA 0.409 4.885 4.480 -0.006 0.000 0.335 173 M C -1.064 175.009 176.300 -0.377 0.000 1.053 173 M CA -0.548 54.213 55.300 -0.899 0.000 0.973 173 M CB 1.256 32.865 32.600 -1.652 0.000 1.623 173 M HN 0.401 nan 8.290 nan 0.000 0.434 174 D N 2.777 123.277 120.400 0.167 0.000 2.896 174 D HA 0.594 5.231 4.640 -0.006 0.000 0.241 174 D C -0.853 175.590 176.300 0.239 0.000 1.188 174 D CA -0.276 53.843 54.000 0.198 0.000 0.879 174 D CB 2.315 43.214 40.800 0.164 0.000 1.553 174 D HN 0.428 nan 8.370 nan 0.000 0.515 175 I N 1.779 122.422 120.570 0.122 0.000 2.354 175 I HA 0.457 4.623 4.170 -0.006 0.000 0.292 175 I C -0.697 175.344 176.117 -0.126 0.000 0.989 175 I CA -0.921 60.368 61.300 -0.017 0.000 1.188 175 I CB 1.554 39.566 38.000 0.020 0.000 1.342 175 I HN 0.028 nan 8.210 nan 0.000 0.457 176 V N 4.904 124.696 119.914 -0.204 0.000 2.487 176 V HA 0.667 4.784 4.120 -0.006 0.000 0.298 176 V C 0.624 176.591 176.094 -0.213 0.000 1.028 176 V CA -0.257 61.888 62.300 -0.259 0.000 0.860 176 V CB 1.276 32.875 31.823 -0.373 0.000 0.991 176 V HN 1.049 nan 8.190 nan 0.000 0.427 177 G N 3.953 112.645 108.800 -0.180 0.000 2.131 177 G HA2 -0.138 3.818 3.960 -0.006 0.000 0.201 177 G HA3 -0.138 3.818 3.960 -0.006 0.000 0.201 177 G C -0.343 174.499 174.900 -0.098 0.000 1.000 177 G CA -0.009 45.010 45.100 -0.135 0.000 0.680 177 G HN 0.802 nan 8.290 nan 0.000 0.514 178 V N 0.492 120.350 119.914 -0.093 0.000 2.444 178 V HA 0.393 4.510 4.120 -0.006 0.000 0.294 178 V C 1.217 177.283 176.094 -0.047 0.000 1.022 178 V CA -0.315 61.950 62.300 -0.058 0.000 0.850 178 V CB 1.592 33.390 31.823 -0.042 0.000 0.992 178 V HN 0.309 nan 8.190 nan 0.000 0.426 179 K N 1.885 122.266 120.400 -0.031 0.000 2.044 179 K HA 0.015 4.331 4.320 -0.006 0.000 0.204 179 K C 1.182 177.781 176.600 -0.000 0.000 1.049 179 K CA 1.058 57.333 56.287 -0.020 0.000 0.945 179 K CB 0.049 32.540 32.500 -0.016 0.000 0.724 179 K HN 0.769 nan 8.250 nan 0.000 0.440 180 S N 0.413 116.118 115.700 0.009 0.000 2.634 180 S HA 0.050 4.517 4.470 -0.006 0.000 0.261 180 S C 1.462 176.089 174.600 0.044 0.000 1.271 180 S CA -0.479 57.738 58.200 0.029 0.000 0.985 180 S CB 1.286 64.505 63.200 0.032 0.000 0.968 180 S HN 0.081 nan 8.310 nan 0.000 0.568 181 V N -1.091 118.864 119.914 0.068 0.000 3.078 181 V HA -0.070 4.046 4.120 -0.006 0.000 0.265 181 V C 2.008 178.170 176.094 0.113 0.000 1.122 181 V CA 1.451 63.807 62.300 0.093 0.000 1.141 181 V CB -1.891 30.019 31.823 0.144 0.000 0.735 181 V HN 0.820 nan 8.190 nan 0.000 0.498 182 S N 1.705 117.457 115.700 0.086 0.000 2.389 182 S HA -0.302 4.164 4.470 -0.006 0.000 0.231 182 S C 2.234 176.881 174.600 0.079 0.000 1.052 182 S CA 2.121 60.366 58.200 0.074 0.000 1.053 182 S CB -0.791 62.438 63.200 0.049 0.000 0.886 182 S HN 1.011 nan 8.310 nan 0.000 0.456 183 A N 1.744 124.606 122.820 0.071 0.000 1.828 183 A HA -0.167 4.149 4.320 -0.006 0.000 0.215 183 A C 2.040 179.690 177.584 0.110 0.000 1.203 183 A CA 1.832 53.919 52.037 0.083 0.000 0.614 183 A CB -1.019 18.014 19.000 0.055 0.000 0.844 183 A HN 0.426 nan 8.150 nan 0.000 0.445 184 E N -0.312 119.943 120.200 0.092 0.000 2.108 184 E HA -0.203 4.143 4.350 -0.006 0.000 0.203 184 E C 1.910 178.538 176.600 0.047 0.000 1.022 184 E CA 1.615 58.040 56.400 0.040 0.000 0.823 184 E CB -0.703 28.940 29.700 -0.095 0.000 0.744 184 E HN 0.332 nan 8.360 nan 0.000 0.456 185 V N 0.699 120.726 119.914 0.187 0.000 2.219 185 V HA -0.361 3.756 4.120 -0.006 0.000 0.248 185 V C 2.347 178.463 176.094 0.036 0.000 1.053 185 V CA 2.319 64.729 62.300 0.183 0.000 1.009 185 V CB -0.655 31.230 31.823 0.104 0.000 0.636 185 V HN 0.299 nan 8.190 nan 0.000 0.445 186 E N 0.134 120.367 120.200 0.055 0.000 2.068 186 E HA -0.278 4.068 4.350 -0.006 0.000 0.207 186 E C 2.026 178.682 176.600 0.094 0.000 1.032 186 E CA 2.215 58.681 56.400 0.111 0.000 0.839 186 E CB -0.542 29.281 29.700 0.205 0.000 0.758 186 E HN 0.516 nan 8.360 nan 0.000 0.457 187 L N -0.525 120.775 121.223 0.128 0.000 2.013 187 L HA -0.229 4.107 4.340 -0.006 0.000 0.212 187 L C 2.551 179.435 176.870 0.022 0.000 1.073 187 L CA 1.368 56.317 54.840 0.182 0.000 0.753 187 L CB -0.453 41.811 42.059 0.341 0.000 0.890 187 L HN 0.147 nan 8.230 nan 0.000 0.432 188 V N -1.332 118.472 119.914 -0.182 0.000 2.358 188 V HA -0.311 3.805 4.120 -0.006 0.000 0.246 188 V C 2.518 178.520 176.094 -0.153 0.000 1.047 188 V CA 1.777 63.881 62.300 -0.327 0.000 1.035 188 V CB -0.485 31.125 31.823 -0.354 0.000 0.658 188 V HN 0.580 nan 8.190 nan 0.000 0.452 189 C N 0.331 119.588 119.300 -0.072 0.000 2.422 189 C HA -0.089 4.368 4.460 -0.006 0.000 0.279 189 C C 3.053 178.061 174.990 0.030 0.000 1.305 189 C CA 0.684 59.737 59.018 0.058 0.000 1.757 189 C CB -1.431 26.160 27.740 -0.247 0.000 1.962 189 C HN 0.633 nan 8.230 nan 0.000 0.499 190 A N 0.624 123.227 122.820 -0.361 0.000 1.898 190 A HA 0.088 4.404 4.320 -0.006 0.000 0.216 190 A C 2.383 179.907 177.584 -0.099 0.000 1.181 190 A CA 1.974 53.580 52.037 -0.719 0.000 0.620 190 A CB -0.845 17.654 19.000 -0.834 0.000 0.819 190 A HN 0.555 nan 8.150 nan 0.000 0.442 191 A N -0.758 121.991 122.820 -0.119 0.000 1.877 191 A HA -0.188 4.129 4.320 -0.006 0.000 0.216 191 A C 2.340 179.933 177.584 0.015 0.000 1.186 191 A CA 1.716 53.750 52.037 -0.004 0.000 0.620 191 A CB -1.376 17.476 19.000 -0.246 0.000 0.822 191 A HN 0.598 nan 8.150 nan 0.000 0.443 192 C N -2.115 117.060 119.300 -0.209 0.000 2.413 192 C HA -0.186 4.270 4.460 -0.006 0.000 0.278 192 C C 2.437 177.137 174.990 -0.482 0.000 1.224 192 C CA 0.783 59.355 59.018 -0.743 0.000 1.732 192 C CB -1.683 25.266 27.740 -1.319 0.000 2.050 192 C HN 0.806 nan 8.230 nan 0.000 0.463 193 W N 1.619 122.801 121.300 -0.197 0.000 2.302 193 W HA -0.274 4.383 4.660 -0.006 0.000 0.320 193 W C 2.502 179.019 176.519 -0.002 0.000 1.241 193 W CA 1.824 59.211 57.345 0.070 0.000 1.264 193 W CB -0.562 29.139 29.460 0.402 0.000 1.154 193 W HN 0.403 nan 8.180 nan 0.000 0.483 194 A N 0.919 123.733 122.820 -0.011 0.000 1.869 194 A HA -0.324 3.992 4.320 -0.006 0.000 0.218 194 A C 1.994 179.445 177.584 -0.221 0.000 1.203 194 A CA 2.809 54.731 52.037 -0.191 0.000 0.638 194 A CB -1.272 17.707 19.000 -0.035 0.000 0.831 194 A HN 0.465 nan 8.150 nan 0.000 0.450 195 M N -1.800 117.764 119.600 -0.059 0.000 2.080 195 M HA -0.180 4.296 4.480 -0.006 0.000 0.260 195 M C 2.349 178.657 176.300 0.014 0.000 1.068 195 M CA 2.113 57.447 55.300 0.057 0.000 1.109 195 M CB -0.319 32.436 32.600 0.259 0.000 1.342 195 M HN 0.464 nan 8.290 nan 0.000 0.405 196 R N 0.627 121.096 120.500 -0.052 0.000 2.103 196 R HA -0.112 4.224 4.340 -0.006 0.000 0.242 196 R C 1.909 178.087 176.300 -0.203 0.000 1.142 196 R CA 2.442 58.535 56.100 -0.012 0.000 0.960 196 R CB -0.992 29.311 30.300 0.006 0.000 0.858 196 R HN 0.256 nan 8.270 nan 0.000 0.439 197 S N 0.412 115.830 115.700 -0.471 0.000 2.383 197 S HA -0.070 4.396 4.470 -0.006 0.000 0.229 197 S C 1.708 176.130 174.600 -0.296 0.000 1.030 197 S CA 1.452 59.327 58.200 -0.541 0.000 1.002 197 S CB -0.253 62.501 63.200 -0.744 0.000 0.829 197 S HN 0.336 nan 8.310 nan 0.000 0.467 198 L N 0.485 121.570 121.223 -0.231 0.000 2.465 198 L HA 0.106 4.442 4.340 -0.006 0.000 0.224 198 L C 1.612 178.469 176.870 -0.021 0.000 1.145 198 L CA 0.580 55.341 54.840 -0.131 0.000 0.834 198 L CB -0.520 41.471 42.059 -0.113 0.000 0.944 198 L HN 0.543 nan 8.230 nan 0.000 0.451 199 G N -0.227 108.560 108.800 -0.022 0.000 2.135 199 G HA2 -0.183 3.774 3.960 -0.006 0.000 0.183 199 G HA3 -0.183 3.774 3.960 -0.006 0.000 0.183 199 G C -0.046 174.881 174.900 0.045 0.000 1.004 199 G CA -0.451 44.658 45.100 0.015 0.000 0.677 199 G HN 0.148 nan 8.290 nan 0.000 0.512 200 L N 0.366 121.640 121.223 0.084 0.000 2.376 200 L HA 0.890 5.226 4.340 -0.006 0.000 0.267 200 L C 0.956 177.921 176.870 0.160 0.000 1.035 200 L CA -0.286 54.619 54.840 0.110 0.000 0.800 200 L CB 1.784 43.934 42.059 0.152 0.000 1.290 200 L HN 0.497 nan 8.230 nan 0.000 0.462 201 S N -2.139 113.559 115.700 -0.003 0.000 2.685 201 S HA 0.233 4.700 4.470 -0.006 0.000 0.282 201 S C 0.568 174.672 174.600 -0.826 0.000 1.159 201 S CA 0.008 58.108 58.200 -0.167 0.000 0.833 201 S CB 1.349 64.486 63.200 -0.105 0.000 1.151 201 S HN 0.674 nan 8.310 nan 0.000 0.485 202 S N 0.976 115.953 115.700 -1.205 0.000 2.400 202 S HA -0.139 4.327 4.470 -0.006 0.000 0.232 202 S C 1.400 175.599 174.600 -0.669 0.000 1.025 202 S CA 1.278 58.643 58.200 -1.393 0.000 0.993 202 S CB -0.719 61.858 63.200 -1.037 0.000 0.808 202 S HN 0.685 nan 8.310 nan 0.000 0.478 203 K N 1.459 121.610 120.400 -0.417 0.000 2.288 203 K HA 0.087 4.404 4.320 -0.006 0.000 0.201 203 K C 1.487 177.949 176.600 -0.229 0.000 1.048 203 K CA 1.245 57.383 56.287 -0.249 0.000 0.956 203 K CB -0.144 32.265 32.500 -0.151 0.000 0.746 203 K HN 0.522 nan 8.250 nan 0.000 0.461 204 D N -0.942 119.299 120.400 -0.265 0.000 2.262 204 D HA 0.014 4.650 4.640 -0.006 0.000 0.212 204 D C -0.059 176.091 176.300 -0.250 0.000 0.964 204 D CA 0.489 54.377 54.000 -0.187 0.000 0.875 204 D CB 0.502 41.232 40.800 -0.116 0.000 0.996 204 D HN -0.155 nan 8.370 nan 0.000 0.497 205 V N 0.046 119.737 119.914 -0.372 0.000 2.760 205 V HA 0.671 4.787 4.120 -0.006 0.000 0.309 205 V C 0.101 175.885 176.094 -0.517 0.000 1.077 205 V CA -0.765 61.299 62.300 -0.393 0.000 0.910 205 V CB 2.202 33.946 31.823 -0.132 0.000 1.008 205 V HN 0.154 nan 8.190 nan 0.000 0.424 206 G N 3.460 111.808 108.800 -0.753 0.000 2.630 206 G HA2 0.823 4.779 3.960 -0.006 0.000 0.296 206 G HA3 0.823 4.779 3.960 -0.006 0.000 0.296 206 G C -1.455 173.502 174.900 0.094 0.000 1.285 206 G CA -0.639 44.229 45.100 -0.387 0.000 0.958 206 G HN 0.581 nan 8.290 nan 0.000 0.479 207 I N 0.817 121.614 120.570 0.379 0.000 2.439 207 I HA 0.275 4.441 4.170 -0.006 0.000 0.285 207 I C -0.285 176.075 176.117 0.404 0.000 1.021 207 I CA -0.620 60.920 61.300 0.400 0.000 1.091 207 I CB 2.129 40.291 38.000 0.270 0.000 1.242 207 I HN 0.229 nan 8.210 nan 0.000 0.439 208 K N 5.125 125.727 120.400 0.336 0.000 2.174 208 K HA 0.685 5.001 4.320 -0.006 0.000 0.275 208 K C -0.890 175.819 176.600 0.182 0.000 1.015 208 K CA -0.559 55.834 56.287 0.176 0.000 0.933 208 K CB 2.072 34.528 32.500 -0.074 0.000 1.025 208 K HN 0.263 nan 8.250 nan 0.000 0.463 209 V N 2.243 122.283 119.914 0.210 0.000 2.876 209 V HA 0.481 4.597 4.120 -0.006 0.000 0.312 209 V C -0.479 175.735 176.094 0.201 0.000 1.085 209 V CA -0.934 61.502 62.300 0.227 0.000 0.945 209 V CB 1.983 33.998 31.823 0.320 0.000 1.017 209 V HN 0.854 nan 8.190 nan 0.000 0.428 210 N N 0.867 119.660 118.700 0.154 0.000 3.046 210 N HA 0.405 5.141 4.740 -0.006 0.000 0.243 210 N C -1.767 173.839 175.510 0.159 0.000 1.452 210 N CA -0.332 52.836 53.050 0.196 0.000 0.882 210 N CB 2.414 40.911 38.487 0.017 0.000 1.425 210 N HN 0.649 nan 8.380 nan 0.000 0.517 211 S N 0.157 115.977 115.700 0.200 0.000 2.561 211 S HA 0.450 4.917 4.470 -0.006 0.000 0.303 211 S C 0.730 175.426 174.600 0.160 0.000 1.110 211 S CA -0.480 57.815 58.200 0.157 0.000 1.034 211 S CB 0.857 64.162 63.200 0.175 0.000 1.010 211 S HN 0.522 nan 8.310 nan 0.000 0.482 212 R N 2.725 123.322 120.500 0.162 0.000 2.237 212 R HA -0.013 4.324 4.340 -0.006 0.000 0.219 212 R C 1.616 178.053 176.300 0.227 0.000 1.080 212 R CA 0.952 57.187 56.100 0.226 0.000 0.995 212 R CB -0.023 30.452 30.300 0.291 0.000 0.875 212 R HN 0.612 nan 8.270 nan 0.000 0.462 213 K N 0.141 120.647 120.400 0.177 0.000 2.057 213 K HA -0.106 4.211 4.320 -0.006 0.000 0.207 213 K C 1.995 178.678 176.600 0.138 0.000 1.049 213 K CA 1.217 57.592 56.287 0.147 0.000 0.931 213 K CB -0.154 32.455 32.500 0.181 0.000 0.714 213 K HN -0.040 nan 8.250 nan 0.000 0.440 214 V N 2.005 121.997 119.914 0.130 0.000 2.278 214 V HA -0.296 3.821 4.120 -0.006 0.000 0.251 214 V C 2.205 178.333 176.094 0.055 0.000 1.062 214 V CA 1.678 64.009 62.300 0.052 0.000 1.038 214 V CB -0.439 31.432 31.823 0.080 0.000 0.646 214 V HN 0.353 nan 8.190 nan 0.000 0.447 215 L N -0.174 121.115 121.223 0.110 0.000 1.988 215 L HA -0.180 4.156 4.340 -0.006 0.000 0.207 215 L C 2.474 179.376 176.870 0.053 0.000 1.071 215 L CA 2.359 57.280 54.840 0.136 0.000 0.744 215 L CB -1.529 40.682 42.059 0.253 0.000 0.893 215 L HN 0.478 nan 8.230 nan 0.000 0.433 216 Q N -1.008 118.754 119.800 -0.064 0.000 2.197 216 Q HA -0.252 4.085 4.340 -0.006 0.000 0.211 216 Q C 1.807 177.655 176.000 -0.253 0.000 0.993 216 Q CA 2.779 58.277 55.803 -0.508 0.000 0.883 216 Q CB 0.048 28.492 28.738 -0.490 0.000 0.916 216 Q HN 0.563 nan 8.270 nan 0.000 0.418 217 T N 0.066 114.579 114.554 -0.069 0.000 2.614 217 T HA -0.138 4.208 4.350 -0.006 0.000 0.263 217 T C 1.877 176.567 174.700 -0.018 0.000 1.055 217 T CA 1.645 63.745 62.100 -0.001 0.000 1.162 217 T CB -0.471 68.449 68.868 0.087 0.000 0.863 217 T HN 0.150 nan 8.240 nan 0.000 0.414 218 V N 1.360 121.272 119.914 -0.004 0.000 2.278 218 V HA -0.211 3.905 4.120 -0.006 0.000 0.251 218 V C 2.652 178.750 176.094 0.007 0.000 1.062 218 V CA 1.692 63.997 62.300 0.008 0.000 1.038 218 V CB -0.908 30.930 31.823 0.025 0.000 0.646 218 V HN 0.304 nan 8.190 nan 0.000 0.447 219 V N -0.438 119.478 119.914 0.003 0.000 2.237 219 V HA -0.317 3.799 4.120 -0.006 0.000 0.245 219 V C 2.462 178.546 176.094 -0.017 0.000 1.046 219 V CA 2.408 64.715 62.300 0.012 0.000 1.007 219 V CB -0.663 31.186 31.823 0.043 0.000 0.638 219 V HN 0.642 nan 8.190 nan 0.000 0.445 220 E N -0.610 119.551 120.200 -0.066 0.000 2.171 220 E HA -0.315 4.031 4.350 -0.006 0.000 0.197 220 E C 2.286 178.873 176.600 -0.022 0.000 0.997 220 E CA 1.644 58.012 56.400 -0.055 0.000 0.810 220 E CB -0.044 29.607 29.700 -0.082 0.000 0.738 220 E HN 0.651 nan 8.360 nan 0.000 0.467 221 Q N -0.234 119.559 119.800 -0.012 0.000 2.083 221 Q HA 0.006 4.342 4.340 -0.006 0.000 0.198 221 Q C 0.648 176.650 176.000 0.003 0.000 0.969 221 Q CA 0.697 56.500 55.803 -0.000 0.000 0.838 221 Q CB 0.089 28.830 28.738 0.005 0.000 0.900 221 Q HN 0.187 nan 8.270 nan 0.000 0.436 222 A N -0.035 122.788 122.820 0.006 0.000 2.313 222 A HA 0.435 4.751 4.320 -0.006 0.000 0.261 222 A C 0.639 178.228 177.584 0.009 0.000 1.090 222 A CA 0.183 52.226 52.037 0.010 0.000 0.807 222 A CB 0.330 19.340 19.000 0.016 0.000 1.055 222 A HN 0.349 nan 8.150 nan 0.000 0.492 223 G N 0.135 108.941 108.800 0.011 0.000 3.316 223 G HA2 0.459 4.416 3.960 -0.006 0.000 0.255 223 G HA3 0.459 4.416 3.960 -0.006 0.000 0.255 223 G C -0.229 174.680 174.900 0.015 0.000 0.880 223 G CA 0.292 45.398 45.100 0.010 0.000 1.956 223 G HN 1.250 nan 8.290 nan 0.000 0.634 224 V N -0.385 119.540 119.914 0.018 0.000 2.409 224 V HA 0.483 4.599 4.120 -0.006 0.000 0.290 224 V C 0.499 176.609 176.094 0.027 0.000 1.017 224 V CA -1.028 61.289 62.300 0.027 0.000 0.841 224 V CB 0.178 32.026 31.823 0.041 0.000 1.003 224 V HN 0.503 nan 8.190 nan 0.000 0.426 225 T N 1.339 115.907 114.554 0.024 0.000 2.704 225 T HA -0.134 4.213 4.350 -0.006 0.000 0.251 225 T C 1.557 176.284 174.700 0.045 0.000 1.019 225 T CA 0.697 62.812 62.100 0.026 0.000 1.146 225 T CB 0.060 68.945 68.868 0.028 0.000 1.043 225 T HN 1.587 nan 8.240 nan 0.000 0.466 226 S N 1.129 116.851 115.700 0.037 0.000 2.419 226 S HA -0.248 4.218 4.470 -0.006 0.000 0.235 226 S C 1.502 176.184 174.600 0.136 0.000 1.019 226 S CA 1.343 59.589 58.200 0.076 0.000 0.982 226 S CB -0.749 62.473 63.200 0.037 0.000 0.789 226 S HN 0.926 nan 8.310 nan 0.000 0.490 227 D N 3.026 123.476 120.400 0.084 0.000 2.968 227 D HA -0.300 4.336 4.640 -0.006 0.000 0.215 227 D C 1.888 178.238 176.300 0.084 0.000 1.086 227 D CA 3.395 57.437 54.000 0.070 0.000 0.891 227 D CB -0.920 39.908 40.800 0.046 0.000 1.019 227 D HN 0.670 nan 8.370 nan 0.000 0.494 228 K N -1.097 119.358 120.400 0.093 0.000 2.444 228 K HA 0.112 4.428 4.320 -0.006 0.000 0.193 228 K C 1.793 178.465 176.600 0.120 0.000 1.024 228 K CA 0.823 57.159 56.287 0.081 0.000 1.077 228 K CB -0.948 31.590 32.500 0.063 0.000 0.833 228 K HN 0.399 nan 8.250 nan 0.000 0.517 229 F N 1.620 121.577 119.950 0.011 0.000 2.060 229 F HA 0.056 4.580 4.527 -0.006 0.000 0.295 229 F C 2.532 178.341 175.800 0.014 0.000 1.120 229 F CA 1.240 59.249 58.000 0.016 0.000 1.205 229 F CB -0.649 38.365 39.000 0.023 0.000 0.986 229 F HN 0.215 nan 8.300 nan 0.000 0.470 230 A N 0.974 123.599 122.820 -0.325 0.000 1.903 230 A HA -0.186 4.130 4.320 -0.006 0.000 0.219 230 A C -0.017 177.390 177.584 -0.295 0.000 1.191 230 A CA 2.254 54.035 52.037 -0.426 0.000 0.638 230 A CB -2.327 16.573 19.000 -0.167 0.000 0.823 230 A HN 0.401 nan 8.150 nan 0.000 0.451 231 P HA -0.134 nan 4.420 nan 0.000 0.216 231 P C 1.618 178.851 177.300 -0.112 0.000 1.153 231 P CA 1.591 64.628 63.100 -0.105 0.000 0.858 231 P CB -0.205 31.466 31.700 -0.049 0.000 0.789 232 V N -0.782 119.063 119.914 -0.115 0.000 2.343 232 V HA -0.281 3.835 4.120 -0.006 0.000 0.247 232 V C 2.529 178.542 176.094 -0.136 0.000 1.051 232 V CA 1.963 64.215 62.300 -0.081 0.000 1.036 232 V CB -1.618 30.211 31.823 0.010 0.000 0.654 232 V HN 0.205 nan 8.190 nan 0.000 0.451 233 C N -0.810 118.318 119.300 -0.286 0.000 2.425 233 C HA -0.099 4.357 4.460 -0.006 0.000 0.277 233 C C 2.788 177.684 174.990 -0.157 0.000 1.280 233 C CA 0.692 59.558 59.018 -0.254 0.000 1.744 233 C CB -0.881 26.618 27.740 -0.402 0.000 1.989 233 C HN 0.437 nan 8.230 nan 0.000 0.491 234 V N 0.845 120.668 119.914 -0.152 0.000 2.307 234 V HA -0.195 3.922 4.120 -0.006 0.000 0.245 234 V C 2.210 178.257 176.094 -0.078 0.000 1.045 234 V CA 2.010 64.246 62.300 -0.107 0.000 1.024 234 V CB -0.408 31.357 31.823 -0.098 0.000 0.651 234 V HN 0.514 nan 8.190 nan 0.000 0.449 235 I N -0.506 120.021 120.570 -0.071 0.000 2.113 235 I HA -0.224 3.942 4.170 -0.006 0.000 0.238 235 I C 2.367 178.456 176.117 -0.046 0.000 1.070 235 I CA 1.510 62.780 61.300 -0.049 0.000 1.332 235 I CB -0.523 37.454 38.000 -0.038 0.000 1.044 235 I HN 0.132 nan 8.210 nan 0.000 0.402 236 V N 0.932 120.817 119.914 -0.047 0.000 2.568 236 V HA -0.329 3.787 4.120 -0.006 0.000 0.253 236 V C 2.053 178.120 176.094 -0.045 0.000 1.072 236 V CA 2.257 64.535 62.300 -0.037 0.000 1.084 236 V CB -0.827 30.981 31.823 -0.025 0.000 0.676 236 V HN 0.502 nan 8.190 nan 0.000 0.469 237 D N 0.103 120.469 120.400 -0.056 0.000 2.218 237 D HA -0.179 4.457 4.640 -0.006 0.000 0.204 237 D C 2.060 178.328 176.300 -0.053 0.000 0.976 237 D CA 0.991 54.956 54.000 -0.058 0.000 0.853 237 D CB -0.061 40.702 40.800 -0.063 0.000 0.939 237 D HN 0.415 nan 8.370 nan 0.000 0.481 238 K N -0.327 120.045 120.400 -0.047 0.000 2.504 238 K HA -0.028 4.289 4.320 -0.006 0.000 0.195 238 K C 1.808 178.384 176.600 -0.040 0.000 1.036 238 K CA 0.193 56.455 56.287 -0.042 0.000 0.984 238 K CB 0.062 32.540 32.500 -0.037 0.000 0.788 238 K HN 0.298 nan 8.250 nan 0.000 0.488 239 M N 0.926 120.501 119.600 -0.042 0.000 2.108 239 M HA -0.209 4.268 4.480 -0.006 0.000 0.261 239 M C 2.621 178.895 176.300 -0.045 0.000 1.066 239 M CA 2.208 57.484 55.300 -0.040 0.000 1.107 239 M CB -0.992 31.585 32.600 -0.039 0.000 1.356 239 M HN 0.385 nan 8.290 nan 0.000 0.406 240 E N 1.071 121.239 120.200 -0.054 0.000 2.023 240 E HA -0.225 4.122 4.350 -0.006 0.000 0.196 240 E C 2.233 178.806 176.600 -0.046 0.000 1.003 240 E CA 2.649 59.014 56.400 -0.058 0.000 0.809 240 E CB -1.222 28.437 29.700 -0.069 0.000 0.755 240 E HN 0.660 nan 8.360 nan 0.000 0.449 241 K N 0.438 120.813 120.400 -0.042 0.000 2.147 241 K HA 0.331 4.648 4.320 -0.006 0.000 0.205 241 K C 1.449 178.030 176.600 -0.031 0.000 1.049 241 K CA 1.400 57.666 56.287 -0.035 0.000 0.936 241 K CB -0.725 31.755 32.500 -0.033 0.000 0.722 241 K HN 1.086 nan 8.250 nan 0.000 0.446 242 I N -4.104 116.447 120.570 -0.031 0.000 3.279 242 I HA 0.591 4.757 4.170 -0.006 0.000 0.315 242 I C -3.105 172.997 176.117 -0.025 0.000 1.187 242 I CA -2.916 58.368 61.300 -0.027 0.000 0.953 242 I CB 2.445 40.430 38.000 -0.025 0.000 1.279 242 I HN -0.125 nan 8.210 nan 0.000 0.465 243 P HA 0.305 nan 4.420 nan 0.000 0.276 243 P C 0.462 177.751 177.300 -0.018 0.000 1.244 243 P CA -0.156 62.932 63.100 -0.020 0.000 0.801 243 P CB 0.935 32.624 31.700 -0.017 0.000 1.006 244 R N 1.480 121.970 120.500 -0.016 0.000 2.096 244 R HA -0.171 4.165 4.340 -0.006 0.000 0.235 244 R C 1.909 178.202 176.300 -0.012 0.000 1.127 244 R CA 2.030 58.122 56.100 -0.014 0.000 0.968 244 R CB -1.928 28.365 30.300 -0.012 0.000 0.861 244 R HN 0.539 nan 8.270 nan 0.000 0.440 245 E N -0.019 120.175 120.200 -0.011 0.000 2.150 245 E HA -0.113 4.233 4.350 -0.006 0.000 0.193 245 E C 1.871 178.465 176.600 -0.009 0.000 0.985 245 E CA 1.439 57.834 56.400 -0.009 0.000 0.814 245 E CB -0.048 29.647 29.700 -0.008 0.000 0.752 245 E HN 0.821 nan 8.360 nan 0.000 0.466 246 E N -0.333 119.860 120.200 -0.012 0.000 2.158 246 E HA -0.087 4.259 4.350 -0.006 0.000 0.191 246 E C 1.715 178.307 176.600 -0.013 0.000 0.982 246 E CA 0.543 56.935 56.400 -0.013 0.000 0.823 246 E CB 0.304 29.996 29.700 -0.015 0.000 0.766 246 E HN 0.054 nan 8.360 nan 0.000 0.468 247 V N 1.373 121.278 119.914 -0.015 0.000 2.237 247 V HA -0.259 3.857 4.120 -0.006 0.000 0.245 247 V C 2.001 178.089 176.094 -0.010 0.000 1.046 247 V CA 2.153 64.444 62.300 -0.015 0.000 1.007 247 V CB -0.608 31.205 31.823 -0.017 0.000 0.638 247 V HN 0.273 nan 8.190 nan 0.000 0.445 248 E N 0.341 120.537 120.200 -0.007 0.000 2.219 248 E HA -0.242 4.104 4.350 -0.006 0.000 0.198 248 E C 2.227 178.826 176.600 -0.003 0.000 0.998 248 E CA 1.315 57.713 56.400 -0.003 0.000 0.818 248 E CB -0.321 29.378 29.700 -0.003 0.000 0.741 248 E HN 0.629 nan 8.360 nan 0.000 0.477 249 A N 1.040 123.857 122.820 -0.005 0.000 1.872 249 A HA -0.211 4.106 4.320 -0.006 0.000 0.214 249 A C 2.025 179.606 177.584 -0.005 0.000 1.187 249 A CA 1.159 53.193 52.037 -0.005 0.000 0.614 249 A CB -0.308 18.688 19.000 -0.006 0.000 0.826 249 A HN 0.151 nan 8.150 nan 0.000 0.442 250 Q N -0.509 119.286 119.800 -0.007 0.000 2.224 250 Q HA -0.017 4.320 4.340 -0.006 0.000 0.203 250 Q C 1.944 177.941 176.000 -0.005 0.000 0.970 250 Q CA 1.048 56.846 55.803 -0.008 0.000 0.865 250 Q CB -0.242 28.488 28.738 -0.013 0.000 0.922 250 Q HN 0.676 nan 8.270 nan 0.000 0.445 251 L N -0.360 120.861 121.223 -0.003 0.000 2.131 251 L HA -0.063 4.273 4.340 -0.006 0.000 0.206 251 L C 2.446 179.319 176.870 0.006 0.000 1.087 251 L CA 0.695 55.537 54.840 0.003 0.000 0.767 251 L CB -0.487 41.576 42.059 0.007 0.000 0.917 251 L HN 0.165 nan 8.230 nan 0.000 0.441 252 A N -0.306 122.517 122.820 0.004 0.000 1.972 252 A HA -0.136 4.180 4.320 -0.006 0.000 0.219 252 A C 2.334 179.920 177.584 0.004 0.000 1.169 252 A CA 1.526 53.566 52.037 0.005 0.000 0.635 252 A CB -0.700 18.302 19.000 0.003 0.000 0.810 252 A HN 0.192 nan 8.150 nan 0.000 0.446 253 V N -0.584 119.331 119.914 0.001 0.000 2.515 253 V HA -0.158 3.959 4.120 -0.006 0.000 0.250 253 V C 2.236 178.332 176.094 0.002 0.000 1.058 253 V CA 1.629 63.929 62.300 0.000 0.000 1.064 253 V CB -0.491 31.331 31.823 -0.003 0.000 0.675 253 V HN 0.550 nan 8.190 nan 0.000 0.461 254 L N 0.675 121.900 121.223 0.003 0.000 2.622 254 L HA 0.221 4.558 4.340 -0.006 0.000 0.233 254 L C 1.573 178.449 176.870 0.011 0.000 1.156 254 L CA 1.530 56.374 54.840 0.006 0.000 0.866 254 L CB -0.413 41.650 42.059 0.007 0.000 0.980 254 L HN 0.436 nan 8.230 nan 0.000 0.448 255 G N -1.897 106.909 108.800 0.010 0.000 2.259 255 G HA2 -0.228 3.728 3.960 -0.006 0.000 0.217 255 G HA3 -0.228 3.728 3.960 -0.006 0.000 0.217 255 G C 0.164 175.072 174.900 0.013 0.000 1.001 255 G CA 0.022 45.129 45.100 0.011 0.000 0.627 255 G HN 0.189 nan 8.290 nan 0.000 0.501 256 L N 1.712 122.945 121.223 0.016 0.000 2.483 256 L HA 0.524 4.861 4.340 -0.006 0.000 0.275 256 L C 1.013 177.892 176.870 0.014 0.000 1.220 256 L CA 0.236 55.087 54.840 0.019 0.000 0.833 256 L CB 0.378 42.451 42.059 0.024 0.000 1.102 256 L HN 0.262 nan 8.230 nan 0.000 0.490 257 E N 3.193 123.401 120.200 0.015 0.000 2.391 257 E HA 0.109 4.455 4.350 -0.006 0.000 0.255 257 E C -1.601 175.006 176.600 0.011 0.000 1.187 257 E CA -1.108 55.299 56.400 0.012 0.000 0.941 257 E CB 0.185 29.892 29.700 0.011 0.000 1.010 257 E HN 0.318 nan 8.360 nan 0.000 0.458 258 P HA -0.122 nan 4.420 nan 0.000 0.216 258 P C 1.068 178.373 177.300 0.009 0.000 1.153 258 P CA 1.682 64.787 63.100 0.008 0.000 0.844 258 P CB -0.008 31.695 31.700 0.006 0.000 0.787 259 T N -2.859 111.701 114.554 0.009 0.000 2.867 259 T HA -0.101 4.245 4.350 -0.006 0.000 0.268 259 T C 1.872 176.579 174.700 0.012 0.000 1.057 259 T CA 1.096 63.201 62.100 0.009 0.000 1.136 259 T CB -1.378 67.495 68.868 0.008 0.000 0.874 259 T HN -0.045 nan 8.240 nan 0.000 0.466 260 V N 0.859 120.782 119.914 0.015 0.000 2.488 260 V HA -0.022 4.095 4.120 -0.006 0.000 0.246 260 V C 2.596 178.703 176.094 0.022 0.000 1.046 260 V CA 1.284 63.596 62.300 0.020 0.000 1.053 260 V CB -0.482 31.354 31.823 0.023 0.000 0.679 260 V HN 0.450 nan 8.190 nan 0.000 0.458 261 V N 0.644 120.570 119.914 0.019 0.000 2.287 261 V HA -0.246 3.870 4.120 -0.006 0.000 0.248 261 V C 2.421 178.524 176.094 0.015 0.000 1.053 261 V CA 2.512 64.823 62.300 0.017 0.000 1.027 261 V CB -0.835 30.995 31.823 0.012 0.000 0.646 261 V HN 0.590 nan 8.190 nan 0.000 0.447 262 D N 0.399 120.806 120.400 0.013 0.000 2.106 262 D HA -0.192 4.444 4.640 -0.006 0.000 0.191 262 D C 2.268 178.576 176.300 0.014 0.000 0.997 262 D CA 1.896 55.903 54.000 0.011 0.000 0.834 262 D CB -0.514 40.291 40.800 0.009 0.000 0.956 262 D HN 0.424 nan 8.370 nan 0.000 0.448 263 A N 0.728 123.558 122.820 0.016 0.000 1.903 263 A HA -0.225 4.092 4.320 -0.006 0.000 0.219 263 A C 2.460 180.058 177.584 0.024 0.000 1.191 263 A CA 1.459 53.507 52.037 0.019 0.000 0.638 263 A CB -0.890 18.122 19.000 0.020 0.000 0.823 263 A HN 0.260 nan 8.150 nan 0.000 0.451 264 I N -1.066 119.521 120.570 0.029 0.000 2.142 264 I HA -0.242 3.925 4.170 -0.006 0.000 0.240 264 I C 2.686 178.818 176.117 0.026 0.000 1.078 264 I CA 1.811 63.133 61.300 0.035 0.000 1.343 264 I CB -0.831 37.193 38.000 0.039 0.000 1.046 264 I HN 0.269 nan 8.210 nan 0.000 0.405 265 T N 0.457 115.021 114.554 0.017 0.000 2.620 265 T HA -0.255 4.091 4.350 -0.006 0.000 0.267 265 T C 1.854 176.561 174.700 0.013 0.000 1.044 265 T CA 2.472 64.578 62.100 0.010 0.000 1.161 265 T CB -0.494 68.377 68.868 0.006 0.000 0.862 265 T HN 0.443 nan 8.240 nan 0.000 0.438 266 T N 1.873 116.436 114.554 0.016 0.000 2.652 266 T HA -0.174 4.172 4.350 -0.006 0.000 0.267 266 T C 2.429 177.145 174.700 0.027 0.000 1.039 266 T CA 2.115 64.226 62.100 0.018 0.000 1.153 266 T CB -1.065 67.812 68.868 0.016 0.000 0.863 266 T HN 0.747 nan 8.240 nan 0.000 0.428 267 T N 1.847 116.420 114.554 0.032 0.000 2.635 267 T HA -0.126 4.221 4.350 -0.006 0.000 0.267 267 T C 1.927 176.660 174.700 0.054 0.000 1.040 267 T CA 1.052 63.180 62.100 0.047 0.000 1.156 267 T CB -0.897 68.001 68.868 0.050 0.000 0.863 267 T HN 0.091 nan 8.240 nan 0.000 0.430 268 L N 2.446 123.689 121.223 0.033 0.000 2.129 268 L HA -0.057 4.279 4.340 -0.006 0.000 0.212 268 L C 2.946 179.817 176.870 0.001 0.000 1.087 268 L CA 2.033 56.879 54.840 0.010 0.000 0.757 268 L CB -0.897 41.160 42.059 -0.005 0.000 0.896 268 L HN 0.665 nan 8.230 nan 0.000 0.434 269 S N -2.002 113.707 115.700 0.014 0.000 2.593 269 S HA 0.123 4.589 4.470 -0.006 0.000 0.217 269 S C 0.761 175.388 174.600 0.044 0.000 0.966 269 S CA -0.403 57.805 58.200 0.013 0.000 0.914 269 S CB -0.662 62.542 63.200 0.008 0.000 0.776 269 S HN 0.217 nan 8.310 nan 0.000 0.523 270 L N 2.216 123.487 121.223 0.079 0.000 2.559 270 L HA 0.102 4.439 4.340 -0.006 0.000 0.274 270 L C 1.569 178.562 176.870 0.206 0.000 1.205 270 L CA -0.450 54.466 54.840 0.127 0.000 0.907 270 L CB 0.355 42.506 42.059 0.154 0.000 1.153 270 L HN 0.111 nan 8.230 nan 0.000 0.490 271 K N 1.327 121.817 120.400 0.150 0.000 2.044 271 K HA 0.066 4.382 4.320 -0.006 0.000 0.204 271 K C 0.797 177.547 176.600 0.250 0.000 1.049 271 K CA 0.701 57.080 56.287 0.153 0.000 0.945 271 K CB 0.119 32.663 32.500 0.074 0.000 0.724 271 K HN 0.614 nan 8.250 nan 0.000 0.440 272 S N -1.641 114.128 115.700 0.116 0.000 2.794 272 S HA 0.345 4.811 4.470 -0.006 0.000 0.299 272 S C 0.961 175.289 174.600 -0.454 0.000 1.179 272 S CA -0.645 57.504 58.200 -0.085 0.000 0.838 272 S CB 0.601 63.757 63.200 -0.074 0.000 1.206 272 S HN -0.055 nan 8.310 nan 0.000 0.523 273 I N 2.084 122.280 120.570 -0.624 0.000 2.142 273 I HA -0.100 4.066 4.170 -0.006 0.000 0.240 273 I C 2.117 178.067 176.117 -0.277 0.000 1.078 273 I CA 1.409 62.378 61.300 -0.552 0.000 1.343 273 I CB -0.568 37.175 38.000 -0.428 0.000 1.046 273 I HN 0.620 nan 8.210 nan 0.000 0.405 274 D N 0.729 121.012 120.400 -0.196 0.000 2.157 274 D HA -0.301 4.335 4.640 -0.006 0.000 0.191 274 D C 2.055 178.296 176.300 -0.099 0.000 1.004 274 D CA 1.998 55.929 54.000 -0.116 0.000 0.854 274 D CB -0.194 40.554 40.800 -0.085 0.000 0.936 274 D HN 0.551 nan 8.370 nan 0.000 0.446 275 E N -0.027 120.111 120.200 -0.103 0.000 2.150 275 E HA -0.123 4.224 4.350 -0.006 0.000 0.193 275 E C 2.364 178.921 176.600 -0.071 0.000 0.985 275 E CA 0.154 56.516 56.400 -0.064 0.000 0.814 275 E CB 0.181 29.864 29.700 -0.029 0.000 0.752 275 E HN 0.174 nan 8.360 nan 0.000 0.466 276 I N 1.157 121.652 120.570 -0.125 0.000 2.127 276 I HA -0.288 3.879 4.170 -0.006 0.000 0.241 276 I C 2.573 178.629 176.117 -0.102 0.000 1.075 276 I CA 1.347 62.578 61.300 -0.115 0.000 1.334 276 I CB -1.469 36.426 38.000 -0.175 0.000 1.040 276 I HN 0.131 nan 8.210 nan 0.000 0.405 277 A N 0.396 123.158 122.820 -0.098 0.000 1.971 277 A HA -0.293 4.024 4.320 -0.006 0.000 0.222 277 A C 2.196 179.750 177.584 -0.050 0.000 1.182 277 A CA 2.086 54.084 52.037 -0.065 0.000 0.649 277 A CB -0.808 18.162 19.000 -0.051 0.000 0.818 277 A HN 0.613 nan 8.150 nan 0.000 0.458 278 Q N -1.953 117.819 119.800 -0.046 0.000 2.311 278 Q HA -0.005 4.331 4.340 -0.006 0.000 0.203 278 Q C 2.339 178.322 176.000 -0.028 0.000 0.954 278 Q CA 1.165 56.949 55.803 -0.030 0.000 0.885 278 Q CB -0.127 28.596 28.738 -0.025 0.000 0.963 278 Q HN 0.735 nan 8.270 nan 0.000 0.471 279 R N 0.459 120.936 120.500 -0.039 0.000 2.290 279 R HA 0.139 4.475 4.340 -0.006 0.000 0.197 279 R C 1.559 177.827 176.300 -0.053 0.000 0.913 279 R CA 1.160 57.238 56.100 -0.036 0.000 1.040 279 R CB -0.051 30.232 30.300 -0.029 0.000 0.992 279 R HN 0.251 nan 8.270 nan 0.000 0.500 280 V N -5.068 114.797 119.914 -0.083 0.000 3.432 280 V HA 0.578 4.694 4.120 -0.006 0.000 0.290 280 V C 0.702 176.764 176.094 -0.053 0.000 1.591 280 V CA -0.136 62.093 62.300 -0.119 0.000 1.069 280 V CB -0.227 31.389 31.823 -0.344 0.000 0.892 280 V HN 1.288 nan 8.190 nan 0.000 0.436 281 G N 1.488 110.273 108.800 -0.025 0.000 2.767 281 G HA2 -0.153 3.803 3.960 -0.006 0.000 0.686 281 G HA3 -0.153 3.803 3.960 -0.006 0.000 0.686 281 G C 0.069 174.987 174.900 0.031 0.000 1.213 281 G CA 0.349 45.458 45.100 0.016 0.000 0.803 281 G HN 0.581 nan 8.290 nan 0.000 0.603 282 E N 0.419 120.633 120.200 0.024 0.000 2.153 282 E HA -0.064 4.283 4.350 -0.006 0.000 0.194 282 E C 1.258 177.895 176.600 0.061 0.000 0.988 282 E CA 1.588 58.005 56.400 0.029 0.000 0.811 282 E CB 0.105 29.813 29.700 0.014 0.000 0.746 282 E HN 0.556 nan 8.360 nan 0.000 0.466 283 E N 1.320 121.559 120.200 0.065 0.000 1.865 283 E HA 0.085 4.431 4.350 -0.006 0.000 0.269 283 E C -0.447 176.231 176.600 0.130 0.000 1.177 283 E CA 0.221 56.663 56.400 0.070 0.000 0.932 283 E CB 0.031 29.756 29.700 0.043 0.000 1.066 283 E HN 0.265 nan 8.360 nan 0.000 0.405 284 H N 1.427 120.504 119.070 0.011 0.000 3.114 284 H HA -0.012 4.540 4.556 -0.006 0.000 0.325 284 H C 0.672 176.013 175.328 0.022 0.000 1.206 284 H CA -0.159 55.897 56.048 0.013 0.000 1.316 284 H CB 1.106 30.875 29.762 0.011 0.000 1.981 284 H HN 0.370 nan 8.280 nan 0.000 0.527 285 E N 3.104 123.162 120.200 -0.237 0.000 2.023 285 E HA -0.143 4.203 4.350 -0.006 0.000 0.196 285 E C 1.830 178.532 176.600 0.169 0.000 1.003 285 E CA 1.144 57.524 56.400 -0.033 0.000 0.809 285 E CB -0.206 29.430 29.700 -0.107 0.000 0.755 285 E HN 0.502 nan 8.360 nan 0.000 0.449 286 A N 1.618 124.652 122.820 0.357 0.000 1.927 286 A HA -0.211 4.105 4.320 -0.006 0.000 0.220 286 A C 2.604 180.316 177.584 0.214 0.000 1.185 286 A CA 2.130 54.345 52.037 0.297 0.000 0.639 286 A CB -1.100 18.076 19.000 0.294 0.000 0.820 286 A HN 0.210 nan 8.150 nan 0.000 0.451 287 V N 0.836 120.881 119.914 0.219 0.000 2.244 287 V HA -0.282 3.835 4.120 -0.006 0.000 0.244 287 V C 2.637 178.796 176.094 0.108 0.000 1.042 287 V CA 2.529 64.890 62.300 0.100 0.000 1.006 287 V CB -0.677 31.184 31.823 0.063 0.000 0.641 287 V HN 0.892 nan 8.190 nan 0.000 0.446 288 K N 0.153 120.623 120.400 0.116 0.000 2.217 288 K HA -0.154 4.163 4.320 -0.006 0.000 0.202 288 K C 1.795 178.468 176.600 0.121 0.000 1.051 288 K CA 1.776 58.122 56.287 0.099 0.000 0.952 288 K CB -0.265 32.280 32.500 0.076 0.000 0.736 288 K HN 0.503 nan 8.250 nan 0.000 0.453 289 E N 0.986 121.267 120.200 0.135 0.000 2.072 289 E HA -0.128 4.218 4.350 -0.006 0.000 0.191 289 E C 2.018 178.749 176.600 0.218 0.000 0.985 289 E CA 1.229 57.719 56.400 0.149 0.000 0.801 289 E CB -0.097 29.680 29.700 0.129 0.000 0.750 289 E HN 0.294 nan 8.360 nan 0.000 0.452 290 L N 0.555 121.926 121.223 0.247 0.000 2.056 290 L HA -0.156 4.181 4.340 -0.006 0.000 0.207 290 L C 2.534 179.691 176.870 0.478 0.000 1.078 290 L CA 1.095 56.178 54.840 0.406 0.000 0.749 290 L CB -0.248 42.031 42.059 0.368 0.000 0.901 290 L HN 0.026 nan 8.230 nan 0.000 0.433 291 R N -0.384 120.280 120.500 0.274 0.000 2.096 291 R HA -0.197 4.140 4.340 -0.006 0.000 0.235 291 R C 2.255 178.684 176.300 0.216 0.000 1.127 291 R CA 1.425 57.652 56.100 0.213 0.000 0.968 291 R CB -0.428 29.935 30.300 0.105 0.000 0.861 291 R HN 0.513 nan 8.270 nan 0.000 0.440 292 Q N -0.123 119.793 119.800 0.193 0.000 2.016 292 Q HA -0.169 4.168 4.340 -0.006 0.000 0.200 292 Q C 1.927 178.030 176.000 0.173 0.000 0.978 292 Q CA 1.579 57.475 55.803 0.155 0.000 0.833 292 Q CB -0.264 28.553 28.738 0.132 0.000 0.895 292 Q HN 0.228 nan 8.270 nan 0.000 0.427 293 F N 0.541 120.539 119.950 0.079 0.000 2.063 293 F HA -0.282 4.241 4.527 -0.006 0.000 0.298 293 F C 1.613 177.383 175.800 -0.051 0.000 1.109 293 F CA 1.575 59.564 58.000 -0.019 0.000 1.212 293 F CB -0.486 38.463 39.000 -0.086 0.000 0.973 293 F HN -0.004 nan 8.300 nan 0.000 0.480 294 F N 1.191 121.024 119.950 -0.195 0.000 2.186 294 F HA -0.120 4.403 4.527 -0.006 0.000 0.299 294 F C 2.644 178.343 175.800 -0.168 0.000 1.090 294 F CA 1.651 59.478 58.000 -0.289 0.000 1.307 294 F CB -0.890 38.089 39.000 -0.035 0.000 1.019 294 F HN 0.248 nan 8.300 nan 0.000 0.489 295 E N -0.137 120.123 120.200 0.100 0.000 2.150 295 E HA -0.224 4.122 4.350 -0.006 0.000 0.193 295 E C 1.836 178.445 176.600 0.014 0.000 0.985 295 E CA 1.217 57.654 56.400 0.063 0.000 0.814 295 E CB -0.579 29.162 29.700 0.067 0.000 0.752 295 E HN 0.519 nan 8.360 nan 0.000 0.466 296 Q N 0.682 120.465 119.800 -0.028 0.000 2.096 296 Q HA -0.048 4.288 4.340 -0.006 0.000 0.197 296 Q C 2.426 178.399 176.000 -0.045 0.000 0.964 296 Q CA 1.324 57.113 55.803 -0.023 0.000 0.838 296 Q CB 0.180 28.914 28.738 -0.006 0.000 0.906 296 Q HN 0.186 nan 8.270 nan 0.000 0.444 297 V N 1.345 121.153 119.914 -0.176 0.000 2.427 297 V HA -0.251 3.865 4.120 -0.006 0.000 0.248 297 V C 1.813 177.927 176.094 0.033 0.000 1.051 297 V CA 1.854 64.078 62.300 -0.127 0.000 1.048 297 V CB -0.423 31.184 31.823 -0.361 0.000 0.666 297 V HN 0.345 nan 8.190 nan 0.000 0.456 298 E N 0.251 120.467 120.200 0.027 0.000 2.085 298 E HA -0.216 4.130 4.350 -0.006 0.000 0.194 298 E C 2.317 178.954 176.600 0.062 0.000 0.994 298 E CA 1.397 57.845 56.400 0.081 0.000 0.801 298 E CB -0.359 29.390 29.700 0.081 0.000 0.743 298 E HN 0.618 nan 8.360 nan 0.000 0.453 299 A N 0.584 123.430 122.820 0.043 0.000 1.877 299 A HA -0.220 4.096 4.320 -0.006 0.000 0.216 299 A C 2.031 179.621 177.584 0.011 0.000 1.186 299 A CA 1.402 53.454 52.037 0.026 0.000 0.620 299 A CB -0.875 18.142 19.000 0.027 0.000 0.822 299 A HN 0.437 nan 8.150 nan 0.000 0.443 300 Y N 0.045 120.283 120.300 -0.104 0.000 2.333 300 Y HA 0.112 4.658 4.550 -0.006 0.000 0.290 300 Y C 1.520 177.267 175.900 -0.256 0.000 1.144 300 Y CA 1.432 59.419 58.100 -0.188 0.000 1.228 300 Y CB -0.071 38.264 38.460 -0.209 0.000 0.985 300 Y HN 0.545 nan 8.280 nan 0.000 0.542 301 G N -1.604 107.164 108.800 -0.053 0.000 2.145 301 G HA2 -0.256 3.700 3.960 -0.006 0.000 0.176 301 G HA3 -0.256 3.700 3.960 -0.006 0.000 0.176 301 G C -0.467 174.560 174.900 0.210 0.000 1.013 301 G CA -0.034 45.050 45.100 -0.027 0.000 0.689 301 G HN 0.274 nan 8.290 nan 0.000 0.506 302 Y N 1.089 121.521 120.300 0.220 0.000 2.685 302 Y HA 0.481 5.028 4.550 -0.006 0.000 0.339 302 Y C 1.883 177.962 175.900 0.298 0.000 0.961 302 Y CA -0.919 57.352 58.100 0.284 0.000 1.330 302 Y CB 0.294 38.841 38.460 0.145 0.000 1.269 302 Y HN 0.169 nan 8.280 nan 0.000 0.566 303 G N 0.384 109.415 108.800 0.386 0.000 2.433 303 G HA2 -0.262 3.695 3.960 -0.006 0.000 0.216 303 G HA3 -0.262 3.695 3.960 -0.006 0.000 0.216 303 G C 1.023 176.093 174.900 0.284 0.000 1.186 303 G CA 1.056 46.321 45.100 0.275 0.000 0.779 303 G HN 0.365 nan 8.290 nan 0.000 0.543 304 D N -0.416 120.145 120.400 0.267 0.000 2.310 304 D HA -0.053 4.583 4.640 -0.006 0.000 0.212 304 D C 1.742 178.103 176.300 0.103 0.000 0.965 304 D CA 0.367 54.451 54.000 0.140 0.000 0.879 304 D CB -0.125 40.697 40.800 0.036 0.000 0.921 304 D HN 0.565 nan 8.370 nan 0.000 0.510 305 W N 1.093 122.452 121.300 0.099 0.000 2.436 305 W HA 0.066 4.722 4.660 -0.006 0.000 0.284 305 W C 0.958 177.542 176.519 0.108 0.000 1.225 305 W CA 0.433 57.809 57.345 0.051 0.000 1.271 305 W CB -0.103 29.342 29.460 -0.025 0.000 1.114 305 W HN -0.170 nan 8.180 nan 0.000 0.559 306 V N -0.042 120.097 119.914 0.375 0.000 2.975 306 V HA 0.887 5.003 4.120 -0.006 0.000 0.318 306 V C -0.542 175.824 176.094 0.453 0.000 1.077 306 V CA -1.401 61.122 62.300 0.373 0.000 1.000 306 V CB 1.450 33.429 31.823 0.260 0.000 1.066 306 V HN 0.054 nan 8.190 nan 0.000 0.452 307 L N -0.068 121.478 121.223 0.538 0.000 2.710 307 L HA 0.720 5.056 4.340 -0.006 0.000 0.260 307 L C -1.010 176.205 176.870 0.576 0.000 0.993 307 L CA -0.704 54.450 54.840 0.523 0.000 0.877 307 L CB 1.691 43.937 42.059 0.311 0.000 1.461 307 L HN 0.839 nan 8.230 nan 0.000 0.413 308 F N 1.716 121.834 119.950 0.280 0.000 2.412 308 F HA 0.648 5.172 4.527 -0.006 0.000 0.348 308 F C -0.329 175.548 175.800 0.128 0.000 1.102 308 F CA 0.437 58.582 58.000 0.243 0.000 1.196 308 F CB 0.823 39.829 39.000 0.009 0.000 1.144 308 F HN 0.728 nan 8.300 nan 0.000 0.541 309 D N 4.502 124.386 120.400 -0.860 0.000 2.479 309 D HA 0.321 4.957 4.640 -0.006 0.000 0.246 309 D C 0.389 176.121 176.300 -0.947 0.000 1.336 309 D CA -0.071 53.487 54.000 -0.738 0.000 0.967 309 D CB 1.752 42.342 40.800 -0.350 0.000 1.275 309 D HN 0.699 nan 8.370 nan 0.000 0.577 310 A N 2.451 124.713 122.820 -0.931 0.000 2.076 310 A HA -0.152 4.164 4.320 -0.006 0.000 0.220 310 A C 1.993 179.451 177.584 -0.210 0.000 1.160 310 A CA 2.002 53.780 52.037 -0.432 0.000 0.653 310 A CB -0.312 18.678 19.000 -0.017 0.000 0.801 310 A HN 0.555 nan 8.150 nan 0.000 0.455 311 S N -0.737 114.835 115.700 -0.213 0.000 2.453 311 S HA 0.047 4.513 4.470 -0.006 0.000 0.231 311 S C 0.634 175.158 174.600 -0.126 0.000 1.005 311 S CA 0.563 58.681 58.200 -0.136 0.000 0.949 311 S CB -0.783 62.336 63.200 -0.136 0.000 0.774 311 S HN 0.171 nan 8.310 nan 0.000 0.510 312 V N 3.034 122.853 119.914 -0.159 0.000 2.521 312 V HA 0.278 4.394 4.120 -0.006 0.000 0.286 312 V C 1.192 177.231 176.094 -0.092 0.000 1.034 312 V CA 0.346 62.569 62.300 -0.128 0.000 1.045 312 V CB 1.007 32.752 31.823 -0.129 0.000 0.974 312 V HN 0.515 nan 8.190 nan 0.000 0.480 313 V N 2.177 122.039 119.914 -0.087 0.000 3.294 313 V HA 0.516 4.632 4.120 -0.006 0.000 0.255 313 V C 0.293 176.339 176.094 -0.080 0.000 1.528 313 V CA -0.341 61.920 62.300 -0.065 0.000 1.086 313 V CB 0.147 31.944 31.823 -0.044 0.000 0.906 313 V HN 0.862 nan 8.190 nan 0.000 0.433 314 R N 0.142 120.587 120.500 -0.091 0.000 1.344 314 R HA -0.091 4.245 4.340 -0.006 0.000 0.438 314 R C 0.596 176.880 176.300 -0.026 0.000 1.330 314 R CA 0.789 56.852 56.100 -0.062 0.000 1.237 314 R CB -1.783 28.473 30.300 -0.073 0.000 3.375 314 R HN 0.888 nan 8.270 nan 0.000 0.516 315 G N 0.883 109.667 108.800 -0.026 0.000 3.434 315 G HA2 0.422 4.379 3.960 -0.006 0.000 0.258 315 G HA3 0.422 4.379 3.960 -0.006 0.000 0.258 315 G C 0.213 175.045 174.900 -0.113 0.000 1.128 315 G CA -0.143 44.919 45.100 -0.064 0.000 0.792 315 G HN 0.199 nan 8.290 nan 0.000 0.539 316 L N 0.649 121.781 121.223 -0.151 0.000 2.333 316 L HA 0.512 4.848 4.340 -0.006 0.000 0.280 316 L C 1.054 177.614 176.870 -0.516 0.000 1.004 316 L CA -0.953 53.632 54.840 -0.425 0.000 0.820 316 L CB 2.284 43.915 42.059 -0.714 0.000 1.247 316 L HN 0.037 nan 8.230 nan 0.000 0.416 317 A N 2.407 124.949 122.820 -0.462 0.000 2.259 317 A HA -0.039 4.277 4.320 -0.006 0.000 0.208 317 A C 0.977 178.448 177.584 -0.189 0.000 1.201 317 A CA 0.351 52.224 52.037 -0.274 0.000 0.824 317 A CB -0.459 18.433 19.000 -0.180 0.000 0.838 317 A HN 0.788 nan 8.150 nan 0.000 0.485 318 Y N -3.866 116.312 120.300 -0.204 0.000 2.458 318 Y HA 0.437 4.983 4.550 -0.006 0.000 0.256 318 Y C 0.034 175.888 175.900 -0.076 0.000 1.159 318 Y CA -2.214 55.795 58.100 -0.152 0.000 1.261 318 Y CB -1.552 36.795 38.460 -0.188 0.000 1.119 318 Y HN 0.223 nan 8.280 nan 0.000 0.524 319 Y N 1.891 122.340 120.300 0.250 0.000 2.425 319 Y HA 0.189 4.735 4.550 -0.006 0.000 0.331 319 Y C 1.801 177.834 175.900 0.223 0.000 1.157 319 Y CA 0.598 58.854 58.100 0.260 0.000 1.372 319 Y CB 1.252 39.780 38.460 0.113 0.000 1.253 319 Y HN 0.252 nan 8.280 nan 0.000 0.536 320 T N -1.769 113.025 114.554 0.401 0.000 2.999 320 T HA 0.354 4.701 4.350 -0.006 0.000 0.247 320 T C 0.983 175.826 174.700 0.238 0.000 1.012 320 T CA 0.500 62.770 62.100 0.285 0.000 1.048 320 T CB 0.113 69.106 68.868 0.210 0.000 1.020 320 T HN 0.745 nan 8.240 nan 0.000 0.478 321 G N 1.210 110.140 108.800 0.217 0.000 3.088 321 G HA2 0.582 4.538 3.960 -0.006 0.000 0.197 321 G HA3 0.582 4.538 3.960 -0.006 0.000 0.197 321 G C -0.566 174.407 174.900 0.121 0.000 1.611 321 G CA -0.837 44.356 45.100 0.155 0.000 0.771 321 G HN 0.393 nan 8.290 nan 0.000 0.789 322 I N 1.602 122.223 120.570 0.084 0.000 2.692 322 I HA 0.352 4.518 4.170 -0.006 0.000 0.284 322 I C 0.096 176.219 176.117 0.010 0.000 1.159 322 I CA -0.015 61.305 61.300 0.033 0.000 1.423 322 I CB 1.180 39.145 38.000 -0.058 0.000 1.380 322 I HN 0.244 nan 8.210 nan 0.000 0.580 323 V N 4.320 124.219 119.914 -0.025 0.000 2.971 323 V HA 0.733 4.850 4.120 -0.006 0.000 0.309 323 V C -0.989 175.089 176.094 -0.027 0.000 1.130 323 V CA -0.817 61.356 62.300 -0.211 0.000 0.964 323 V CB 1.817 33.426 31.823 -0.357 0.000 1.029 323 V HN 0.690 nan 8.190 nan 0.000 0.427 324 F N -0.612 119.209 119.950 -0.215 0.000 2.686 324 F HA 0.929 5.452 4.527 -0.006 0.000 0.311 324 F C -0.750 174.986 175.800 -0.107 0.000 1.128 324 F CA -0.802 57.119 58.000 -0.132 0.000 0.946 324 F CB 2.089 41.022 39.000 -0.112 0.000 1.336 324 F HN 0.690 nan 8.300 nan 0.000 0.457 325 E N 0.190 120.476 120.200 0.144 0.000 2.291 325 E HA 0.491 4.838 4.350 -0.006 0.000 0.276 325 E C -0.939 175.765 176.600 0.174 0.000 0.896 325 E CA -0.934 55.498 56.400 0.054 0.000 0.774 325 E CB 2.280 31.968 29.700 -0.020 0.000 1.227 325 E HN 1.105 nan 8.360 nan 0.000 0.413 326 G N 3.066 111.935 108.800 0.114 0.000 2.353 326 G HA2 0.529 4.486 3.960 -0.006 0.000 0.284 326 G HA3 0.529 4.486 3.960 -0.006 0.000 0.284 326 G C -0.735 174.299 174.900 0.224 0.000 1.172 326 G CA -0.225 44.962 45.100 0.146 0.000 0.854 326 G HN 0.382 nan 8.290 nan 0.000 0.485 327 F N 0.941 120.911 119.950 0.034 0.000 2.613 327 F HA 0.549 5.072 4.527 -0.006 0.000 0.310 327 F C -0.556 175.285 175.800 0.068 0.000 1.085 327 F CA -1.625 56.402 58.000 0.045 0.000 0.945 327 F CB 1.807 40.826 39.000 0.031 0.000 1.298 327 F HN 0.492 nan 8.300 nan 0.000 0.455 328 D N 2.735 123.125 120.400 -0.018 0.000 2.264 328 D HA 0.191 4.827 4.640 -0.006 0.000 0.250 328 D C 0.517 176.723 176.300 -0.158 0.000 1.113 328 D CA -0.520 53.414 54.000 -0.110 0.000 0.871 328 D CB 1.709 42.619 40.800 0.182 0.000 1.167 328 D HN 0.636 nan 8.370 nan 0.000 0.447 329 R N 2.462 122.780 120.500 -0.303 0.000 2.127 329 R HA -0.157 4.180 4.340 -0.006 0.000 0.238 329 R C 1.523 177.856 176.300 0.055 0.000 1.134 329 R CA 1.184 57.204 56.100 -0.134 0.000 0.975 329 R CB -0.287 29.922 30.300 -0.150 0.000 0.865 329 R HN 0.684 nan 8.270 nan 0.000 0.447 330 E N -0.393 119.812 120.200 0.008 0.000 2.268 330 E HA -0.040 4.306 4.350 -0.006 0.000 0.195 330 E C 0.725 177.323 176.600 -0.004 0.000 0.995 330 E CA 0.568 56.966 56.400 -0.004 0.000 0.836 330 E CB -0.009 29.669 29.700 -0.037 0.000 0.763 330 E HN 0.517 nan 8.360 nan 0.000 0.491 331 G N 1.646 110.472 108.800 0.043 0.000 2.289 331 G HA2 -0.305 3.651 3.960 -0.006 0.000 0.280 331 G HA3 -0.305 3.651 3.960 -0.006 0.000 0.280 331 G C 0.503 175.334 174.900 -0.115 0.000 1.089 331 G CA 0.584 45.707 45.100 0.039 0.000 0.939 331 G HN 0.204 nan 8.290 nan 0.000 0.499 332 K N -1.381 118.838 120.400 -0.302 0.000 2.214 332 K HA 0.284 4.600 4.320 -0.006 0.000 0.201 332 K C 0.630 176.799 176.600 -0.718 0.000 1.049 332 K CA 0.794 56.660 56.287 -0.702 0.000 0.978 332 K CB 0.352 32.061 32.500 -1.318 0.000 0.842 332 K HN 0.447 nan 8.250 nan 0.000 0.474 333 F N 0.724 120.696 119.950 0.036 0.000 2.598 333 F HA 0.413 4.936 4.527 -0.006 0.000 0.327 333 F C 0.911 176.728 175.800 0.029 0.000 1.057 333 F CA -1.490 56.527 58.000 0.028 0.000 0.957 333 F CB 0.572 39.589 39.000 0.028 0.000 1.278 333 F HN -0.349 nan 8.300 nan 0.000 0.484 334 R N 0.629 121.257 120.500 0.213 0.000 2.980 334 R HA 0.306 4.642 4.340 -0.006 0.000 0.285 334 R C -0.156 176.211 176.300 0.112 0.000 1.072 334 R CA -0.004 56.162 56.100 0.111 0.000 1.203 334 R CB 0.087 30.423 30.300 0.059 0.000 1.163 334 R HN 0.811 nan 8.270 nan 0.000 0.545 335 A N 1.251 124.102 122.820 0.052 0.000 2.524 335 A HA 0.074 4.391 4.320 -0.006 0.000 0.250 335 A C 1.727 179.298 177.584 -0.021 0.000 1.078 335 A CA -0.132 51.925 52.037 0.034 0.000 0.761 335 A CB -0.047 18.949 19.000 -0.006 0.000 1.012 335 A HN 0.678 nan 8.150 nan 0.000 0.500 336 L N 1.866 123.059 121.223 -0.050 0.000 2.013 336 L HA -0.171 4.165 4.340 -0.006 0.000 0.212 336 L C 1.148 177.745 176.870 -0.454 0.000 1.073 336 L CA 1.916 56.623 54.840 -0.222 0.000 0.753 336 L CB -0.643 41.267 42.059 -0.249 0.000 0.890 336 L HN 1.000 nan 8.230 nan 0.000 0.432 337 C N -3.375 115.697 119.300 -0.380 0.000 3.311 337 C HA 0.874 5.330 4.460 -0.006 0.000 0.325 337 C C -0.182 174.715 174.990 -0.156 0.000 1.352 337 C CA -0.362 58.441 59.018 -0.357 0.000 1.308 337 C CB 0.925 28.271 27.740 -0.656 0.000 1.619 337 C HN 0.309 nan 8.230 nan 0.000 0.469 338 G N -0.577 108.166 108.800 -0.095 0.000 2.703 338 G HA2 0.925 4.881 3.960 -0.006 0.000 0.294 338 G HA3 0.925 4.881 3.960 -0.006 0.000 0.294 338 G C -0.649 174.102 174.900 -0.249 0.000 1.451 338 G CA 0.238 45.223 45.100 -0.191 0.000 0.869 338 G HN 2.186 nan 8.290 nan 0.000 0.516 339 G N -1.474 106.865 108.800 -0.767 0.000 2.570 339 G HA2 1.058 5.014 3.960 -0.006 0.000 0.310 339 G HA3 1.058 5.014 3.960 -0.006 0.000 0.310 339 G C -0.167 174.013 174.900 -1.199 0.000 1.266 339 G CA 0.384 45.065 45.100 -0.697 0.000 0.825 339 G HN 2.249 nan 8.290 nan 0.000 0.483 340 G N -1.329 107.163 108.800 -0.513 0.000 2.359 340 G HA2 0.504 4.460 3.960 -0.006 0.000 0.293 340 G HA3 0.504 4.460 3.960 -0.006 0.000 0.293 340 G C -1.238 173.879 174.900 0.363 0.000 1.300 340 G CA -0.236 44.742 45.100 -0.204 0.000 0.888 340 G HN 0.752 nan 8.290 nan 0.000 0.541 341 R N -0.483 120.210 120.500 0.321 0.000 2.357 341 R HA 0.616 4.953 4.340 -0.006 0.000 0.296 341 R C -0.692 175.889 176.300 0.469 0.000 1.052 341 R CA -0.691 55.590 56.100 0.302 0.000 0.988 341 R CB 0.430 30.820 30.300 0.150 0.000 1.025 341 R HN 0.893 nan 8.270 nan 0.000 0.469 342 Y N 2.077 122.498 120.300 0.203 0.000 2.592 342 Y HA 0.353 4.899 4.550 -0.006 0.000 0.354 342 Y C -0.531 175.397 175.900 0.048 0.000 1.063 342 Y CA -1.052 57.135 58.100 0.144 0.000 1.205 342 Y CB 0.851 39.342 38.460 0.051 0.000 1.106 342 Y HN 0.534 nan 8.280 nan 0.000 0.649 343 D N 0.981 121.413 120.400 0.053 0.000 2.183 343 D HA -0.130 4.506 4.640 -0.006 0.000 0.203 343 D C 0.908 177.213 176.300 0.008 0.000 0.969 343 D CA 1.302 55.288 54.000 -0.023 0.000 0.842 343 D CB 0.204 41.003 40.800 -0.001 0.000 0.957 343 D HN 0.568 nan 8.370 nan 0.000 0.484 344 N N 0.232 118.971 118.700 0.065 0.000 2.424 344 N HA -0.017 4.720 4.740 -0.006 0.000 0.178 344 N C 1.708 177.247 175.510 0.048 0.000 1.060 344 N CA -0.061 53.020 53.050 0.051 0.000 0.901 344 N CB -0.031 38.494 38.487 0.063 0.000 0.979 344 N HN 0.112 nan 8.380 nan 0.000 0.451 345 L N 0.535 121.810 121.223 0.086 0.000 2.042 345 L HA -0.088 4.249 4.340 -0.006 0.000 0.210 345 L C 1.590 178.523 176.870 0.105 0.000 1.076 345 L CA 1.370 56.252 54.840 0.071 0.000 0.749 345 L CB -0.496 41.609 42.059 0.076 0.000 0.893 345 L HN 0.018 nan 8.230 nan 0.000 0.432 346 L N -0.868 120.413 121.223 0.098 0.000 2.201 346 L HA -0.137 4.199 4.340 -0.006 0.000 0.212 346 L C 2.428 179.336 176.870 0.064 0.000 1.105 346 L CA 2.040 56.936 54.840 0.094 0.000 0.775 346 L CB -1.339 40.721 42.059 0.002 0.000 0.913 346 L HN 0.380 nan 8.230 nan 0.000 0.440 347 T N -2.675 111.894 114.554 0.025 0.000 2.812 347 T HA -0.140 4.207 4.350 -0.006 0.000 0.264 347 T C 1.796 176.490 174.700 -0.009 0.000 1.042 347 T CA 1.604 63.708 62.100 0.006 0.000 1.140 347 T CB -0.568 68.299 68.868 -0.002 0.000 0.870 347 T HN 0.277 nan 8.240 nan 0.000 0.445 348 T N 1.253 115.780 114.554 -0.046 0.000 2.759 348 T HA -0.107 4.239 4.350 -0.006 0.000 0.269 348 T C 1.418 175.988 174.700 -0.217 0.000 1.042 348 T CA 1.222 63.230 62.100 -0.154 0.000 1.140 348 T CB -0.505 68.207 68.868 -0.260 0.000 0.864 348 T HN 0.474 nan 8.240 nan 0.000 0.455 349 Y N 0.714 120.994 120.300 -0.033 0.000 2.546 349 Y HA 0.356 4.902 4.550 -0.006 0.000 0.287 349 Y C 1.853 177.730 175.900 -0.038 0.000 1.158 349 Y CA 0.061 58.136 58.100 -0.043 0.000 1.307 349 Y CB 0.089 38.511 38.460 -0.063 0.000 1.036 349 Y HN 0.357 nan 8.280 nan 0.000 0.532 350 G N -0.137 108.712 108.800 0.082 0.000 2.186 350 G HA2 -0.212 3.744 3.960 -0.006 0.000 0.130 350 G HA3 -0.212 3.744 3.960 -0.006 0.000 0.130 350 G C -0.168 174.746 174.900 0.024 0.000 1.031 350 G CA -0.010 45.113 45.100 0.038 0.000 0.697 350 G HN 0.231 nan 8.290 nan 0.000 0.494 351 S N 1.160 116.873 115.700 0.021 0.000 2.488 351 S HA 0.499 4.966 4.470 -0.006 0.000 0.278 351 S C 0.170 174.765 174.600 -0.008 0.000 1.259 351 S CA -0.417 57.782 58.200 -0.002 0.000 1.061 351 S CB 1.029 64.221 63.200 -0.013 0.000 0.910 351 S HN 0.218 nan 8.310 nan 0.000 0.491 352 P HA 0.017 nan 4.420 nan 0.000 0.231 352 P C 0.259 177.550 177.300 -0.016 0.000 1.158 352 P CA 0.757 63.850 63.100 -0.013 0.000 0.763 352 P CB -0.136 31.556 31.700 -0.013 0.000 0.805 353 T N -0.599 113.943 114.554 -0.021 0.000 3.172 353 T HA 0.391 4.737 4.350 -0.006 0.000 0.320 353 T C -3.258 171.425 174.700 -0.029 0.000 1.085 353 T CA -2.111 59.975 62.100 -0.024 0.000 1.052 353 T CB 1.938 70.790 68.868 -0.027 0.000 1.107 353 T HN -0.249 nan 8.240 nan 0.000 0.458 354 P HA 0.343 nan 4.420 nan 0.000 0.268 354 P C -0.717 176.555 177.300 -0.047 0.000 1.205 354 P CA -0.189 62.893 63.100 -0.029 0.000 0.771 354 P CB 0.511 32.199 31.700 -0.021 0.000 0.858 355 I N 4.690 125.222 120.570 -0.062 0.000 2.448 355 I HA 0.244 4.410 4.170 -0.006 0.000 0.281 355 I C -2.147 173.893 176.117 -0.128 0.000 1.027 355 I CA -2.830 58.413 61.300 -0.095 0.000 1.111 355 I CB 2.137 40.068 38.000 -0.115 0.000 1.236 355 I HN 0.116 nan 8.210 nan 0.000 0.452 356 P HA 0.071 nan 4.420 nan 0.000 0.266 356 P C -0.731 176.417 177.300 -0.253 0.000 1.195 356 P CA 0.026 63.034 63.100 -0.154 0.000 0.768 356 P CB 0.984 32.621 31.700 -0.104 0.000 0.838 357 C N 2.341 121.398 119.300 -0.405 0.000 2.888 357 C HA 0.858 5.314 4.460 -0.006 0.000 0.308 357 C C -0.102 174.497 174.990 -0.652 0.000 1.213 357 C CA -0.088 58.543 59.018 -0.645 0.000 1.461 357 C CB 1.777 28.817 27.740 -1.166 0.000 1.934 357 C HN 0.748 nan 8.230 nan 0.000 0.474 358 A N 1.370 123.986 122.820 -0.339 0.000 2.572 358 A HA 1.046 5.362 4.320 -0.006 0.000 0.295 358 A C -0.538 177.175 177.584 0.215 0.000 1.072 358 A CA 0.219 52.263 52.037 0.012 0.000 0.691 358 A CB 1.739 20.802 19.000 0.105 0.000 1.291 358 A HN 2.044 nan 8.150 nan 0.000 0.404 359 G N -0.601 108.451 108.800 0.420 0.000 2.355 359 G HA2 0.663 4.619 3.960 -0.006 0.000 0.296 359 G HA3 0.663 4.619 3.960 -0.006 0.000 0.296 359 G C -1.238 173.844 174.900 0.304 0.000 1.507 359 G CA 0.033 45.312 45.100 0.299 0.000 0.823 359 G HN 1.984 nan 8.290 nan 0.000 0.569 360 F N -0.884 119.131 119.950 0.109 0.000 2.629 360 F HA 0.938 5.461 4.527 -0.006 0.000 0.316 360 F C 0.147 175.922 175.800 -0.041 0.000 1.081 360 F CA -1.174 56.833 58.000 0.011 0.000 0.954 360 F CB 1.567 40.606 39.000 0.064 0.000 1.337 360 F HN 0.886 nan 8.300 nan 0.000 0.474 361 G N 0.481 109.466 108.800 0.308 0.000 2.420 361 G HA2 0.606 4.562 3.960 -0.006 0.000 0.331 361 G HA3 0.606 4.562 3.960 -0.006 0.000 0.331 361 G C -2.407 172.723 174.900 0.384 0.000 1.168 361 G CA -0.794 44.445 45.100 0.232 0.000 0.936 361 G HN 0.834 nan 8.290 nan 0.000 0.479 362 F N 2.131 122.192 119.950 0.185 0.000 2.716 362 F HA 0.518 5.041 4.527 -0.006 0.000 0.354 362 F C 0.699 176.610 175.800 0.185 0.000 1.168 362 F CA -0.867 57.255 58.000 0.204 0.000 1.045 362 F CB 1.311 40.485 39.000 0.289 0.000 1.311 362 F HN 0.757 nan 8.300 nan 0.000 0.477 363 G N 3.012 112.054 108.800 0.404 0.000 2.594 363 G HA2 0.085 4.041 3.960 -0.006 0.000 0.243 363 G HA3 0.085 4.041 3.960 -0.006 0.000 0.243 363 G C 0.334 175.560 174.900 0.543 0.000 1.229 363 G CA -0.109 45.253 45.100 0.438 0.000 0.843 363 G HN 0.754 nan 8.290 nan 0.000 0.578 364 D N -0.892 119.807 120.400 0.498 0.000 2.369 364 D HA 0.031 4.667 4.640 -0.006 0.000 0.211 364 D C 1.441 177.949 176.300 0.346 0.000 1.077 364 D CA -0.097 54.199 54.000 0.493 0.000 0.842 364 D CB -0.122 41.012 40.800 0.557 0.000 0.947 364 D HN 0.205 nan 8.370 nan 0.000 0.509 365 C N -0.477 118.981 119.300 0.263 0.000 2.742 365 C HA 0.142 4.598 4.460 -0.006 0.000 0.284 365 C C 2.727 177.756 174.990 0.065 0.000 1.481 365 C CA 0.085 59.196 59.018 0.154 0.000 1.809 365 C CB -0.451 27.359 27.740 0.116 0.000 1.991 365 C HN 0.156 nan 8.230 nan 0.000 0.660 366 V N 1.862 121.794 119.914 0.030 0.000 2.250 366 V HA -0.264 3.853 4.120 -0.006 0.000 0.250 366 V C 2.260 178.273 176.094 -0.134 0.000 1.060 366 V CA 2.540 64.793 62.300 -0.079 0.000 1.030 366 V CB -0.769 31.035 31.823 -0.033 0.000 0.643 366 V HN 0.572 nan 8.190 nan 0.000 0.445 367 I N -0.167 120.423 120.570 0.033 0.000 2.185 367 I HA -0.223 3.943 4.170 -0.006 0.000 0.246 367 I C 2.187 178.316 176.117 0.021 0.000 1.088 367 I CA 1.743 63.104 61.300 0.102 0.000 1.347 367 I CB -0.362 37.878 38.000 0.399 0.000 1.041 367 I HN 0.110 nan 8.210 nan 0.000 0.415 368 V N 0.590 120.524 119.914 0.034 0.000 2.379 368 V HA -0.235 3.881 4.120 -0.006 0.000 0.245 368 V C 2.409 178.452 176.094 -0.084 0.000 1.044 368 V CA 1.941 64.246 62.300 0.009 0.000 1.036 368 V CB -0.822 31.035 31.823 0.057 0.000 0.664 368 V HN 0.453 nan 8.190 nan 0.000 0.453 369 E N -0.140 119.950 120.200 -0.184 0.000 2.097 369 E HA -0.296 4.051 4.350 -0.006 0.000 0.196 369 E C 2.118 178.474 176.600 -0.406 0.000 1.000 369 E CA 1.662 57.875 56.400 -0.313 0.000 0.804 369 E CB -0.225 29.167 29.700 -0.513 0.000 0.740 369 E HN 0.412 nan 8.360 nan 0.000 0.454 370 L N 0.677 121.601 121.223 -0.499 0.000 2.072 370 L HA -0.089 4.248 4.340 -0.006 0.000 0.205 370 L C 2.049 178.876 176.870 -0.072 0.000 1.079 370 L CA 1.355 56.012 54.840 -0.304 0.000 0.752 370 L CB -0.281 41.643 42.059 -0.224 0.000 0.906 370 L HN 0.077 nan 8.230 nan 0.000 0.436 371 L N -0.970 120.222 121.223 -0.051 0.000 2.046 371 L HA -0.223 4.114 4.340 -0.006 0.000 0.208 371 L C 2.596 179.463 176.870 -0.005 0.000 1.077 371 L CA 1.343 56.181 54.840 -0.003 0.000 0.747 371 L CB -0.536 41.535 42.059 0.019 0.000 0.896 371 L HN 0.353 nan 8.230 nan 0.000 0.432 372 Q N -0.544 119.245 119.800 -0.018 0.000 2.167 372 Q HA -0.220 4.116 4.340 -0.006 0.000 0.202 372 Q C 2.156 178.166 176.000 0.015 0.000 0.970 372 Q CA 1.182 56.981 55.803 -0.006 0.000 0.855 372 Q CB 0.059 28.791 28.738 -0.009 0.000 0.911 372 Q HN 0.406 nan 8.270 nan 0.000 0.438 373 E N 0.113 120.333 120.200 0.034 0.000 2.216 373 E HA -0.119 4.228 4.350 -0.006 0.000 0.192 373 E C 0.773 177.409 176.600 0.060 0.000 0.988 373 E CA 0.634 57.083 56.400 0.082 0.000 0.834 373 E CB 0.385 30.199 29.700 0.190 0.000 0.772 373 E HN 0.057 nan 8.360 nan 0.000 0.479 374 K N 0.590 121.016 120.400 0.042 0.000 2.410 374 K HA 0.128 4.444 4.320 -0.006 0.000 0.200 374 K C -0.125 176.483 176.600 0.014 0.000 1.023 374 K CA -0.164 56.140 56.287 0.029 0.000 1.149 374 K CB 0.293 32.810 32.500 0.028 0.000 0.859 374 K HN 0.090 nan 8.250 nan 0.000 0.514 375 R N 0.768 121.273 120.500 0.010 0.000 3.322 375 R HA -0.171 4.165 4.340 -0.006 0.000 0.253 375 R C 0.319 176.613 176.300 -0.011 0.000 0.987 375 R CA 0.300 56.398 56.100 -0.003 0.000 0.666 375 R CB -1.953 28.346 30.300 -0.003 0.000 1.072 375 R HN 0.213 nan 8.270 nan 0.000 0.447 376 L N -0.116 121.102 121.223 -0.010 0.000 2.808 376 L HA 0.205 4.542 4.340 -0.006 0.000 0.246 376 L C 0.754 177.600 176.870 -0.040 0.000 1.153 376 L CA 0.062 54.894 54.840 -0.014 0.000 0.956 376 L CB 0.441 42.507 42.059 0.011 0.000 1.270 376 L HN 0.210 nan 8.230 nan 0.000 0.528 377 L N 2.435 123.626 121.223 -0.053 0.000 2.935 377 L HA 0.300 4.636 4.340 -0.006 0.000 0.243 377 L C -1.933 174.875 176.870 -0.103 0.000 1.313 377 L CA -1.289 53.495 54.840 -0.093 0.000 0.969 377 L CB 0.690 42.722 42.059 -0.045 0.000 1.320 377 L HN 0.002 nan 8.230 nan 0.000 0.511 378 P HA 0.006 nan 4.420 nan 0.000 0.271 378 P C -0.409 176.824 177.300 -0.112 0.000 1.226 378 P CA -0.192 62.852 63.100 -0.094 0.000 0.765 378 P CB 0.858 32.506 31.700 -0.086 0.000 0.835 379 D N 3.308 123.660 120.400 -0.080 0.000 2.472 379 D HA 0.026 4.662 4.640 -0.006 0.000 0.248 379 D C -0.221 176.035 176.300 -0.073 0.000 1.174 379 D CA 0.288 54.244 54.000 -0.073 0.000 0.883 379 D CB 0.354 41.126 40.800 -0.047 0.000 1.149 379 D HN 0.283 nan 8.370 nan 0.000 0.488 380 I N 6.915 127.435 120.570 -0.083 0.000 2.328 380 I HA 0.188 4.354 4.170 -0.006 0.000 0.287 380 I C -1.801 174.294 176.117 -0.036 0.000 1.012 380 I CA -1.801 59.461 61.300 -0.064 0.000 1.195 380 I CB 1.681 39.635 38.000 -0.078 0.000 1.350 380 I HN 0.204 nan 8.210 nan 0.000 0.464 381 P HA 0.032 nan 4.420 nan 0.000 0.274 381 P C -0.399 176.935 177.300 0.057 0.000 1.237 381 P CA -0.104 63.001 63.100 0.008 0.000 0.793 381 P CB 0.505 32.200 31.700 -0.008 0.000 0.977 382 H N 0.452 119.492 119.070 -0.050 0.000 3.064 382 H HA 0.228 4.780 4.556 -0.006 0.000 0.329 382 H C -0.171 175.127 175.328 -0.049 0.000 1.020 382 H CA -0.557 55.462 56.048 -0.048 0.000 1.402 382 H CB 0.408 30.140 29.762 -0.051 0.000 1.379 382 H HN 0.257 nan 8.280 nan 0.000 0.594 383 V N 2.956 123.113 119.914 0.406 0.000 3.040 383 V HA 0.698 4.814 4.120 -0.006 0.000 0.312 383 V C -0.964 175.251 176.094 0.201 0.000 1.115 383 V CA -0.851 61.532 62.300 0.138 0.000 0.998 383 V CB 1.558 33.417 31.823 0.059 0.000 1.042 383 V HN 0.563 nan 8.190 nan 0.000 0.433 384 V N 1.134 121.069 119.914 0.035 0.000 2.925 384 V HA 0.501 4.617 4.120 -0.006 0.000 0.311 384 V C 0.473 176.588 176.094 0.034 0.000 1.104 384 V CA -0.181 62.163 62.300 0.073 0.000 0.954 384 V CB 2.183 34.046 31.823 0.066 0.000 1.022 384 V HN 1.029 nan 8.190 nan 0.000 0.427 385 D N 2.187 122.612 120.400 0.043 0.000 2.092 385 D HA -0.018 4.618 4.640 -0.006 0.000 0.193 385 D C -0.002 176.316 176.300 0.031 0.000 0.994 385 D CA 1.800 55.819 54.000 0.032 0.000 0.828 385 D CB 0.269 41.088 40.800 0.032 0.000 0.963 385 D HN 0.719 nan 8.370 nan 0.000 0.450 386 D N -0.736 119.687 120.400 0.037 0.000 2.732 386 D HA 0.344 4.980 4.640 -0.006 0.000 0.229 386 D C -0.772 175.556 176.300 0.047 0.000 1.152 386 D CA -0.516 53.508 54.000 0.041 0.000 0.854 386 D CB 3.127 43.952 40.800 0.042 0.000 1.590 386 D HN -0.276 nan 8.370 nan 0.000 0.468 387 V N 1.451 121.395 119.914 0.050 0.000 2.409 387 V HA 0.283 4.399 4.120 -0.006 0.000 0.291 387 V C -0.010 176.097 176.094 0.021 0.000 1.020 387 V CA -0.811 61.522 62.300 0.055 0.000 0.848 387 V CB 1.891 33.766 31.823 0.087 0.000 0.990 387 V HN 0.314 nan 8.190 nan 0.000 0.430 388 V N 6.751 126.667 119.914 0.003 0.000 2.348 388 V HA 0.404 4.520 4.120 -0.006 0.000 0.270 388 V C 0.092 176.149 176.094 -0.062 0.000 1.037 388 V CA -0.185 62.105 62.300 -0.016 0.000 0.872 388 V CB 1.060 32.879 31.823 -0.008 0.000 1.002 388 V HN 0.657 nan 8.190 nan 0.000 0.464 389 I N 8.488 129.010 120.570 -0.079 0.000 2.297 389 I HA 0.317 4.483 4.170 -0.006 0.000 0.291 389 I C -2.124 173.948 176.117 -0.075 0.000 1.033 389 I CA -1.956 59.266 61.300 -0.131 0.000 1.253 389 I CB 1.763 39.620 38.000 -0.239 0.000 1.396 389 I HN 0.392 nan 8.210 nan 0.000 0.476 390 P HA -0.003 nan 4.420 nan 0.000 0.276 390 P C 0.471 177.771 177.300 -0.000 0.000 1.235 390 P CA -0.090 62.986 63.100 -0.040 0.000 0.772 390 P CB 0.949 32.604 31.700 -0.075 0.000 0.871 391 F N 3.718 123.624 119.950 -0.074 0.000 2.075 391 F HA -0.192 4.333 4.527 -0.004 0.000 0.297 391 F C 0.638 176.409 175.800 -0.049 0.000 1.113 391 F CA 1.984 59.956 58.000 -0.047 0.000 1.218 391 F CB 0.043 39.035 39.000 -0.014 0.000 0.984 391 F HN 0.331 nan 8.300 nan 0.000 0.472 392 D N -2.060 118.451 120.400 0.184 0.000 2.714 392 D HA 0.177 4.814 4.640 -0.006 0.000 0.278 392 D C 0.587 176.893 176.300 0.010 0.000 1.102 392 D CA -0.488 53.533 54.000 0.034 0.000 1.108 392 D CB 0.065 40.945 40.800 0.133 0.000 1.444 392 D HN -0.102 nan 8.370 nan 0.000 0.568 393 E N -0.327 119.859 120.200 -0.023 0.000 2.274 393 E HA -0.117 4.230 4.350 -0.006 0.000 0.194 393 E C 1.813 178.380 176.600 -0.055 0.000 0.996 393 E CA 1.061 57.431 56.400 -0.049 0.000 0.840 393 E CB -0.284 29.384 29.700 -0.054 0.000 0.772 393 E HN 0.547 nan 8.360 nan 0.000 0.491 394 S N 0.425 116.110 115.700 -0.026 0.000 2.419 394 S HA -0.116 4.350 4.470 -0.006 0.000 0.233 394 S C 1.826 176.365 174.600 -0.102 0.000 1.016 394 S CA 0.743 58.914 58.200 -0.048 0.000 0.974 394 S CB -0.078 63.120 63.200 -0.004 0.000 0.786 394 S HN 0.077 nan 8.310 nan 0.000 0.492 395 M N 1.116 120.674 119.600 -0.071 0.000 2.562 395 M HA 0.192 4.668 4.480 -0.006 0.000 0.257 395 M C 2.141 178.310 176.300 -0.217 0.000 1.099 395 M CA 0.604 55.822 55.300 -0.137 0.000 1.099 395 M CB -1.197 31.372 32.600 -0.051 0.000 1.427 395 M HN 0.504 nan 8.290 nan 0.000 0.489 396 R N 1.325 121.723 120.500 -0.171 0.000 2.113 396 R HA -0.183 4.154 4.340 -0.006 0.000 0.244 396 R C -0.928 175.249 176.300 -0.206 0.000 1.142 396 R CA 2.036 58.039 56.100 -0.161 0.000 0.953 396 R CB -1.200 29.023 30.300 -0.127 0.000 0.860 396 R HN 0.183 nan 8.270 nan 0.000 0.438 397 P HA -0.115 nan 4.420 nan 0.000 0.218 397 P C 0.534 177.644 177.300 -0.316 0.000 1.149 397 P CA 1.235 64.159 63.100 -0.294 0.000 0.817 397 P CB -0.066 31.416 31.700 -0.364 0.000 0.785 398 H N -0.363 118.490 119.070 -0.361 0.000 2.363 398 H HA 0.075 4.628 4.556 -0.005 0.000 0.301 398 H C 2.025 177.081 175.328 -0.452 0.000 1.074 398 H CA 1.391 57.050 56.048 -0.648 0.000 1.354 398 H CB -1.142 27.688 29.762 -1.554 0.000 1.397 398 H HN 0.032 nan 8.280 nan 0.000 0.516 399 A N 1.573 124.254 122.820 -0.231 0.000 1.884 399 A HA -0.185 4.131 4.320 -0.006 0.000 0.219 399 A C 2.730 180.274 177.584 -0.068 0.000 1.197 399 A CA 1.693 53.655 52.037 -0.125 0.000 0.637 399 A CB -1.117 17.819 19.000 -0.108 0.000 0.827 399 A HN 0.294 nan 8.150 nan 0.000 0.450 400 L N -0.881 120.297 121.223 -0.076 0.000 1.990 400 L HA -0.270 4.066 4.340 -0.006 0.000 0.213 400 L C 3.149 180.020 176.870 0.002 0.000 1.072 400 L CA 1.312 56.129 54.840 -0.039 0.000 0.755 400 L CB -0.727 41.301 42.059 -0.051 0.000 0.889 400 L HN 0.468 nan 8.230 nan 0.000 0.432 401 A N -0.199 122.633 122.820 0.020 0.000 1.915 401 A HA -0.231 4.085 4.320 -0.006 0.000 0.220 401 A C 2.296 179.944 177.584 0.106 0.000 1.198 401 A CA 2.508 54.600 52.037 0.091 0.000 0.647 401 A CB -1.081 18.032 19.000 0.187 0.000 0.825 401 A HN 0.256 nan 8.150 nan 0.000 0.456 402 V N -0.600 119.375 119.914 0.101 0.000 2.358 402 V HA -0.195 3.921 4.120 -0.006 0.000 0.246 402 V C 2.446 178.583 176.094 0.072 0.000 1.047 402 V CA 1.765 64.135 62.300 0.116 0.000 1.035 402 V CB -0.863 31.032 31.823 0.120 0.000 0.658 402 V HN 0.571 nan 8.190 nan 0.000 0.452 403 L N 0.708 121.957 121.223 0.043 0.000 2.017 403 L HA -0.143 4.194 4.340 -0.006 0.000 0.208 403 L C 2.588 179.479 176.870 0.035 0.000 1.073 403 L CA 2.171 57.030 54.840 0.031 0.000 0.745 403 L CB -0.744 41.322 42.059 0.012 0.000 0.894 403 L HN 0.252 nan 8.230 nan 0.000 0.432 404 R N 0.011 120.533 120.500 0.036 0.000 2.096 404 R HA -0.230 4.106 4.340 -0.006 0.000 0.240 404 R C 2.524 178.848 176.300 0.041 0.000 1.139 404 R CA 2.150 58.271 56.100 0.036 0.000 0.952 404 R CB -0.632 29.691 30.300 0.038 0.000 0.854 404 R HN 0.413 nan 8.270 nan 0.000 0.436 405 R N -0.245 120.287 120.500 0.054 0.000 2.105 405 R HA -0.088 4.248 4.340 -0.006 0.000 0.239 405 R C 2.104 178.431 176.300 0.045 0.000 1.135 405 R CA 1.789 57.922 56.100 0.054 0.000 0.967 405 R CB -0.237 30.107 30.300 0.072 0.000 0.861 405 R HN 0.320 nan 8.270 nan 0.000 0.442 406 L N -0.632 120.618 121.223 0.046 0.000 2.068 406 L HA -0.048 4.289 4.340 -0.006 0.000 0.204 406 L C 2.564 179.454 176.870 0.033 0.000 1.076 406 L CA 1.105 55.969 54.840 0.040 0.000 0.753 406 L CB -0.370 41.715 42.059 0.042 0.000 0.910 406 L HN 0.138 nan 8.230 nan 0.000 0.439 407 R N 0.129 120.648 120.500 0.032 0.000 2.120 407 R HA -0.164 4.172 4.340 -0.006 0.000 0.234 407 R C 1.827 178.141 176.300 0.024 0.000 1.123 407 R CA 1.451 57.567 56.100 0.027 0.000 0.975 407 R CB -0.278 30.037 30.300 0.025 0.000 0.866 407 R HN 0.340 nan 8.270 nan 0.000 0.446 408 D N 0.583 120.999 120.400 0.026 0.000 2.097 408 D HA -0.101 4.536 4.640 -0.006 0.000 0.197 408 D C 1.400 177.713 176.300 0.022 0.000 0.984 408 D CA 1.465 55.479 54.000 0.023 0.000 0.826 408 D CB -0.215 40.600 40.800 0.026 0.000 0.973 408 D HN 0.217 nan 8.370 nan 0.000 0.460 409 A N -0.320 122.515 122.820 0.024 0.000 2.263 409 A HA 0.359 4.675 4.320 -0.006 0.000 0.205 409 A C 1.650 179.246 177.584 0.020 0.000 1.226 409 A CA 1.108 53.159 52.037 0.022 0.000 0.810 409 A CB -0.783 18.233 19.000 0.025 0.000 0.784 409 A HN 0.293 nan 8.150 nan 0.000 0.486 410 G N -0.903 107.909 108.800 0.020 0.000 2.136 410 G HA2 -0.263 3.694 3.960 -0.006 0.000 0.242 410 G HA3 -0.263 3.694 3.960 -0.006 0.000 0.242 410 G C 0.312 175.224 174.900 0.019 0.000 0.989 410 G CA 0.325 45.435 45.100 0.017 0.000 0.682 410 G HN 0.674 nan 8.290 nan 0.000 0.522 411 R N 0.248 120.762 120.500 0.023 0.000 2.577 411 R HA 0.559 4.895 4.340 -0.006 0.000 0.269 411 R C 0.667 176.984 176.300 0.029 0.000 1.084 411 R CA 0.304 56.420 56.100 0.026 0.000 1.163 411 R CB 0.875 31.193 30.300 0.030 0.000 1.100 411 R HN 0.530 nan 8.270 nan 0.000 0.547 412 S N 0.160 115.880 115.700 0.034 0.000 2.429 412 S HA 0.705 5.172 4.470 -0.006 0.000 0.302 412 S C -0.618 174.013 174.600 0.050 0.000 1.115 412 S CA -0.680 57.545 58.200 0.042 0.000 1.095 412 S CB 1.680 64.909 63.200 0.049 0.000 0.987 412 S HN 0.706 nan 8.310 nan 0.000 0.474 413 A N 2.409 125.260 122.820 0.051 0.000 2.594 413 A HA 0.842 5.158 4.320 -0.006 0.000 0.291 413 A C -1.380 176.239 177.584 0.058 0.000 1.105 413 A CA -0.670 51.398 52.037 0.053 0.000 0.694 413 A CB 1.786 20.811 19.000 0.043 0.000 1.291 413 A HN 0.774 nan 8.150 nan 0.000 0.410 414 D N -0.265 120.173 120.400 0.063 0.000 2.552 414 D HA 0.703 5.339 4.640 -0.006 0.000 0.239 414 D C -1.572 174.751 176.300 0.038 0.000 1.139 414 D CA -0.094 53.952 54.000 0.076 0.000 0.914 414 D CB 2.286 43.173 40.800 0.146 0.000 1.461 414 D HN 0.687 nan 8.370 nan 0.000 0.462 415 I N 1.168 121.735 120.570 -0.005 0.000 2.752 415 I HA 0.279 4.446 4.170 -0.006 0.000 0.295 415 I C -1.157 174.859 176.117 -0.169 0.000 1.219 415 I CA -0.826 60.433 61.300 -0.068 0.000 1.030 415 I CB 1.611 39.577 38.000 -0.057 0.000 1.259 415 I HN 0.204 nan 8.210 nan 0.000 0.423 416 I N 7.704 128.141 120.570 -0.222 0.000 2.587 416 I HA 0.041 4.207 4.170 -0.006 0.000 0.284 416 I C 0.882 176.865 176.117 -0.224 0.000 1.134 416 I CA 0.396 61.503 61.300 -0.322 0.000 1.410 416 I CB 0.500 38.327 38.000 -0.288 0.000 1.392 416 I HN 0.712 nan 8.210 nan 0.000 0.545 417 L N 3.627 124.714 121.223 -0.227 0.000 2.221 417 L HA 0.134 4.470 4.340 -0.006 0.000 0.202 417 L C 0.586 177.380 176.870 -0.126 0.000 1.074 417 L CA 0.459 55.211 54.840 -0.147 0.000 0.795 417 L CB -0.142 41.844 42.059 -0.122 0.000 0.960 417 L HN 0.462 nan 8.230 nan 0.000 0.458 418 D N 0.942 121.260 120.400 -0.137 0.000 2.312 418 D HA 0.102 4.739 4.640 -0.006 0.000 0.248 418 D C -0.080 176.151 176.300 -0.114 0.000 1.086 418 D CA -0.272 53.664 54.000 -0.108 0.000 0.948 418 D CB 1.003 41.748 40.800 -0.092 0.000 1.162 418 D HN -0.123 nan 8.370 nan 0.000 0.446 419 K N 1.573 121.917 120.400 -0.092 0.000 2.419 419 K HA 0.051 4.368 4.320 -0.006 0.000 0.282 419 K C -0.466 176.076 176.600 -0.096 0.000 1.056 419 K CA 0.172 56.404 56.287 -0.092 0.000 1.035 419 K CB 0.025 32.482 32.500 -0.072 0.000 0.921 419 K HN 0.406 nan 8.250 nan 0.000 0.472 420 K N 3.013 123.344 120.400 -0.115 0.000 2.551 420 K HA 0.357 4.673 4.320 -0.006 0.000 0.269 420 K C -0.980 175.545 176.600 -0.126 0.000 0.949 420 K CA -1.323 54.899 56.287 -0.107 0.000 0.849 420 K CB 1.008 33.447 32.500 -0.101 0.000 1.411 420 K HN 0.133 nan 8.250 nan 0.000 0.432 421 K N 0.823 121.161 120.400 -0.103 0.000 2.234 421 K HA 0.046 4.362 4.320 -0.006 0.000 0.251 421 K C 1.376 177.903 176.600 -0.121 0.000 1.011 421 K CA -0.015 56.203 56.287 -0.114 0.000 0.889 421 K CB 0.727 33.184 32.500 -0.071 0.000 1.011 421 K HN 0.543 nan 8.250 nan 0.000 0.505 422 V N 0.996 120.836 119.914 -0.124 0.000 2.307 422 V HA -0.204 3.912 4.120 -0.006 0.000 0.245 422 V C 2.414 178.526 176.094 0.030 0.000 1.045 422 V CA 1.367 63.600 62.300 -0.112 0.000 1.024 422 V CB -0.559 31.241 31.823 -0.037 0.000 0.651 422 V HN 0.471 nan 8.190 nan 0.000 0.449 423 V N -0.153 119.834 119.914 0.122 0.000 2.233 423 V HA -0.385 3.732 4.120 -0.006 0.000 0.247 423 V C 2.603 178.778 176.094 0.136 0.000 1.050 423 V CA 2.466 64.887 62.300 0.202 0.000 1.010 423 V CB -0.864 31.024 31.823 0.108 0.000 0.637 423 V HN 0.544 nan 8.190 nan 0.000 0.444 424 Q N -0.439 119.388 119.800 0.044 0.000 2.118 424 Q HA -0.310 4.026 4.340 -0.006 0.000 0.211 424 Q C 2.380 178.394 176.000 0.024 0.000 0.998 424 Q CA 2.208 58.028 55.803 0.029 0.000 0.872 424 Q CB -0.535 28.196 28.738 -0.011 0.000 0.925 424 Q HN 0.709 nan 8.270 nan 0.000 0.414 425 A N 0.444 123.218 122.820 -0.077 0.000 1.873 425 A HA -0.220 4.096 4.320 -0.006 0.000 0.218 425 A C 1.802 179.333 177.584 -0.089 0.000 1.193 425 A CA 1.742 53.682 52.037 -0.161 0.000 0.629 425 A CB -1.014 17.765 19.000 -0.368 0.000 0.826 425 A HN 0.367 nan 8.150 nan 0.000 0.447 426 F N 0.558 120.530 119.950 0.037 0.000 2.171 426 F HA -0.177 4.347 4.527 -0.005 0.000 0.300 426 F C 2.172 177.991 175.800 0.033 0.000 1.090 426 F CA 1.653 59.672 58.000 0.033 0.000 1.293 426 F CB -0.890 38.119 39.000 0.014 0.000 1.013 426 F HN 0.258 nan 8.300 nan 0.000 0.486 427 N N -0.884 117.943 118.700 0.210 0.000 2.084 427 N HA -0.250 4.487 4.740 -0.006 0.000 0.190 427 N C 1.742 177.310 175.510 0.097 0.000 1.030 427 N CA 1.419 54.543 53.050 0.124 0.000 0.849 427 N CB -0.811 37.732 38.487 0.094 0.000 1.012 427 N HN 0.274 nan 8.380 nan 0.000 0.423 428 Y N 1.397 121.693 120.300 -0.006 0.000 2.128 428 Y HA -0.234 4.313 4.550 -0.005 0.000 0.284 428 Y C 2.294 178.174 175.900 -0.034 0.000 1.154 428 Y CA 1.747 59.828 58.100 -0.032 0.000 1.149 428 Y CB -0.632 37.795 38.460 -0.055 0.000 0.976 428 Y HN 0.097 nan 8.280 nan 0.000 0.505 429 A N 0.279 123.167 122.820 0.113 0.000 1.903 429 A HA -0.280 4.036 4.320 -0.006 0.000 0.219 429 A C 2.045 179.596 177.584 -0.055 0.000 1.191 429 A CA 2.281 54.342 52.037 0.039 0.000 0.638 429 A CB -1.043 18.028 19.000 0.119 0.000 0.823 429 A HN 0.611 nan 8.150 nan 0.000 0.451 430 D N -0.788 119.602 120.400 -0.016 0.000 2.117 430 D HA -0.141 4.495 4.640 -0.006 0.000 0.197 430 D C 2.183 178.410 176.300 -0.122 0.000 0.987 430 D CA 1.139 55.111 54.000 -0.047 0.000 0.829 430 D CB -0.267 40.527 40.800 -0.010 0.000 0.961 430 D HN 0.238 nan 8.370 nan 0.000 0.460 431 R N 0.882 121.274 120.500 -0.180 0.000 2.070 431 R HA -0.090 4.246 4.340 -0.006 0.000 0.232 431 R C 2.558 178.672 176.300 -0.311 0.000 1.138 431 R CA 0.825 56.788 56.100 -0.228 0.000 0.936 431 R CB -1.705 28.436 30.300 -0.265 0.000 0.839 431 R HN 0.300 nan 8.270 nan 0.000 0.429 432 V N -1.417 118.204 119.914 -0.487 0.000 3.444 432 V HA 0.240 4.356 4.120 -0.006 0.000 0.271 432 V C 0.948 176.772 176.094 -0.450 0.000 1.188 432 V CA 0.676 62.638 62.300 -0.564 0.000 1.168 432 V CB -1.184 30.240 31.823 -0.664 0.000 0.810 432 V HN 0.493 nan 8.190 nan 0.000 0.500 433 G N 0.172 108.812 108.800 -0.267 0.000 2.351 433 G HA2 0.020 3.976 3.960 -0.006 0.000 0.297 433 G HA3 0.020 3.976 3.960 -0.006 0.000 0.297 433 G C 0.143 174.970 174.900 -0.122 0.000 1.054 433 G CA 0.205 45.208 45.100 -0.162 0.000 1.123 433 G HN 1.735 nan 8.290 nan 0.000 0.512 434 A N -0.262 122.503 122.820 -0.093 0.000 2.354 434 A HA 0.731 5.047 4.320 -0.006 0.000 0.269 434 A C 1.419 178.996 177.584 -0.012 0.000 1.109 434 A CA 0.280 52.293 52.037 -0.040 0.000 0.800 434 A CB 1.269 20.263 19.000 -0.010 0.000 1.045 434 A HN 1.094 nan 8.150 nan 0.000 0.489 435 V N 1.858 121.772 119.914 -0.000 0.000 2.871 435 V HA 0.072 4.188 4.120 -0.006 0.000 0.256 435 V C 1.202 177.305 176.094 0.015 0.000 1.082 435 V CA 1.880 64.183 62.300 0.005 0.000 1.105 435 V CB -0.702 31.125 31.823 0.008 0.000 0.713 435 V HN 0.838 nan 8.190 nan 0.000 0.473 436 R N -0.448 120.069 120.500 0.028 0.000 2.566 436 R HA 0.607 4.944 4.340 -0.006 0.000 0.271 436 R C -1.534 174.805 176.300 0.064 0.000 1.071 436 R CA -0.171 55.954 56.100 0.042 0.000 0.915 436 R CB 1.797 32.118 30.300 0.035 0.000 1.228 436 R HN 0.118 nan 8.270 nan 0.000 0.449 437 A N 3.673 126.552 122.820 0.097 0.000 2.267 437 A HA 0.475 4.792 4.320 -0.006 0.000 0.315 437 A C -0.808 176.841 177.584 0.108 0.000 1.297 437 A CA -0.573 51.534 52.037 0.117 0.000 0.865 437 A CB 1.255 20.398 19.000 0.239 0.000 1.165 437 A HN 0.363 nan 8.150 nan 0.000 0.513 438 V N 4.538 124.493 119.914 0.069 0.000 2.288 438 V HA 0.188 4.304 4.120 -0.006 0.000 0.266 438 V C -0.129 176.000 176.094 0.059 0.000 1.048 438 V CA -0.442 61.903 62.300 0.075 0.000 0.842 438 V CB 0.434 32.298 31.823 0.068 0.000 1.064 438 V HN 0.775 nan 8.190 nan 0.000 0.472 439 L N 6.794 128.069 121.223 0.087 0.000 2.319 439 L HA 0.437 4.774 4.340 -0.006 0.000 0.280 439 L C 0.059 177.000 176.870 0.118 0.000 1.099 439 L CA 0.378 55.267 54.840 0.080 0.000 0.828 439 L CB 1.452 43.592 42.059 0.135 0.000 1.150 439 L HN 0.380 nan 8.230 nan 0.000 0.442 440 V N 6.810 126.782 119.914 0.098 0.000 2.240 440 V HA 0.644 4.760 4.120 -0.006 0.000 0.265 440 V C 0.612 176.772 176.094 0.111 0.000 1.073 440 V CA -0.154 62.204 62.300 0.097 0.000 0.857 440 V CB 0.050 31.875 31.823 0.004 0.000 1.114 440 V HN 0.988 nan 8.190 nan 0.000 0.469 441 A N 6.947 129.836 122.820 0.116 0.000 2.269 441 A HA 0.883 5.199 4.320 -0.006 0.000 0.319 441 A C -1.625 175.935 177.584 -0.039 0.000 1.110 441 A CA -1.574 50.447 52.037 -0.027 0.000 0.847 441 A CB 1.208 20.141 19.000 -0.111 0.000 1.161 441 A HN 0.521 nan 8.150 nan 0.000 0.497 442 P HA -0.034 nan 4.420 nan 0.000 0.216 442 P C 1.186 178.491 177.300 0.008 0.000 1.156 442 P CA 1.099 64.177 63.100 -0.036 0.000 0.855 442 P CB 0.116 31.747 31.700 -0.116 0.000 0.786 443 E N 0.005 120.152 120.200 -0.087 0.000 2.086 443 E HA -0.268 4.079 4.350 -0.006 0.000 0.200 443 E C 1.822 178.419 176.600 -0.004 0.000 1.012 443 E CA 1.529 57.901 56.400 -0.047 0.000 0.812 443 E CB -0.131 29.525 29.700 -0.072 0.000 0.743 443 E HN 0.093 nan 8.360 nan 0.000 0.453 444 E N 0.262 120.472 120.200 0.017 0.000 2.047 444 E HA -0.167 4.179 4.350 -0.006 0.000 0.191 444 E C 1.459 178.099 176.600 0.067 0.000 0.987 444 E CA 1.105 57.532 56.400 0.044 0.000 0.799 444 E CB -0.628 29.117 29.700 0.076 0.000 0.752 444 E HN 0.485 nan 8.360 nan 0.000 0.449 445 W N 1.709 122.966 121.300 -0.072 0.000 2.325 445 W HA -0.229 4.429 4.660 -0.003 0.000 0.299 445 W C 1.693 178.143 176.519 -0.114 0.000 1.215 445 W CA 1.540 58.825 57.345 -0.100 0.000 1.244 445 W CB 0.096 29.480 29.460 -0.126 0.000 1.140 445 W HN 0.117 nan 8.180 nan 0.000 0.523 446 E N 0.860 121.048 120.200 -0.020 0.000 2.077 446 E HA -0.195 4.151 4.350 -0.006 0.000 0.193 446 E C 1.899 178.391 176.600 -0.179 0.000 0.989 446 E CA 1.217 57.548 56.400 -0.114 0.000 0.800 446 E CB -0.324 29.366 29.700 -0.016 0.000 0.746 446 E HN 0.376 nan 8.360 nan 0.000 0.452 447 R N -0.447 119.975 120.500 -0.130 0.000 2.328 447 R HA 0.070 4.406 4.340 -0.006 0.000 0.206 447 R C 0.944 177.132 176.300 -0.186 0.000 0.990 447 R CA 0.509 56.532 56.100 -0.128 0.000 1.085 447 R CB -0.253 30.003 30.300 -0.074 0.000 0.998 447 R HN 0.165 nan 8.270 nan 0.000 0.484 448 G N 1.763 110.366 108.800 -0.329 0.000 2.333 448 G HA2 -0.294 3.662 3.960 -0.006 0.000 0.296 448 G HA3 -0.294 3.662 3.960 -0.006 0.000 0.296 448 G C -0.476 174.277 174.900 -0.245 0.000 1.059 448 G CA 0.364 45.213 45.100 -0.418 0.000 1.050 448 G HN 0.458 nan 8.290 nan 0.000 0.508 449 E N -2.105 118.008 120.200 -0.145 0.000 2.449 449 E HA 0.727 5.074 4.350 -0.006 0.000 0.278 449 E C -0.110 176.557 176.600 0.111 0.000 0.992 449 E CA -0.666 55.728 56.400 -0.010 0.000 0.807 449 E CB 2.715 32.416 29.700 0.002 0.000 1.350 449 E HN 0.857 nan 8.360 nan 0.000 0.462 450 V N -2.230 117.759 119.914 0.126 0.000 3.160 450 V HA 0.536 4.652 4.120 -0.006 0.000 0.310 450 V C -1.142 175.032 176.094 0.132 0.000 1.181 450 V CA -0.951 61.446 62.300 0.162 0.000 1.047 450 V CB 1.851 33.784 31.823 0.184 0.000 1.068 450 V HN 0.628 nan 8.190 nan 0.000 0.441 451 Q N 0.441 120.327 119.800 0.143 0.000 2.214 451 Q HA 0.809 5.145 4.340 -0.006 0.000 0.251 451 Q C -1.362 174.721 176.000 0.138 0.000 0.936 451 Q CA -0.803 55.090 55.803 0.150 0.000 0.894 451 Q CB 2.353 31.197 28.738 0.177 0.000 1.252 451 Q HN 0.665 nan 8.270 nan 0.000 0.448 452 V N 2.059 122.048 119.914 0.124 0.000 2.569 452 V HA 0.355 4.472 4.120 -0.006 0.000 0.301 452 V C -0.803 175.324 176.094 0.055 0.000 1.044 452 V CA -0.708 61.646 62.300 0.091 0.000 0.874 452 V CB 2.013 33.874 31.823 0.063 0.000 1.002 452 V HN 0.600 nan 8.190 nan 0.000 0.424 453 K N 4.884 125.331 120.400 0.077 0.000 2.259 453 K HA 0.742 5.058 4.320 -0.006 0.000 0.252 453 K C -1.113 175.495 176.600 0.013 0.000 0.936 453 K CA -0.830 55.471 56.287 0.022 0.000 0.810 453 K CB 1.573 34.113 32.500 0.067 0.000 1.143 453 K HN 0.508 nan 8.250 nan 0.000 0.427 454 M N 4.993 124.569 119.600 -0.041 0.000 2.436 454 M HA 0.469 4.945 4.480 -0.006 0.000 0.331 454 M C -0.558 175.721 176.300 -0.034 0.000 1.135 454 M CA -0.646 54.635 55.300 -0.033 0.000 0.987 454 M CB 1.143 33.709 32.600 -0.056 0.000 1.687 454 M HN 0.538 nan 8.290 nan 0.000 0.445 471 A N 1.469 124.422 122.820 0.222 0.000 2.492 471 A HA 0.588 4.904 4.320 -0.006 0.000 0.254 471 A C -0.706 176.943 177.584 0.109 0.000 1.091 471 A CA -0.114 52.001 52.037 0.129 0.000 0.768 471 A CB 0.160 19.203 19.000 0.071 0.000 1.028 471 A HN 0.550 nan 8.150 nan 0.000 0.498 472 V N 6.372 126.342 119.914 0.093 0.000 2.588 472 V HA 0.447 4.563 4.120 -0.006 0.000 0.304 472 V C -2.117 174.005 176.094 0.046 0.000 1.042 472 V CA -1.459 60.883 62.300 0.069 0.000 0.877 472 V CB 2.178 34.044 31.823 0.073 0.000 0.996 472 V HN 0.877 nan 8.190 nan 0.000 0.425 473 P HA 0.275 nan 4.420 nan 0.000 0.276 473 P C 0.527 177.829 177.300 0.003 0.000 1.252 473 P CA -0.372 62.723 63.100 -0.007 0.000 0.802 473 P CB 1.267 32.952 31.700 -0.025 0.000 1.035 474 L N 1.062 122.275 121.223 -0.017 0.000 2.027 474 L HA -0.190 4.146 4.340 -0.006 0.000 0.206 474 L C 2.206 179.082 176.870 0.009 0.000 1.074 474 L CA 2.493 57.337 54.840 0.008 0.000 0.745 474 L CB -1.782 40.273 42.059 -0.008 0.000 0.898 474 L HN 0.394 nan 8.230 nan 0.000 0.433 475 D N -0.245 120.150 120.400 -0.008 0.000 2.190 475 D HA -0.240 4.396 4.640 -0.006 0.000 0.200 475 D C 1.955 178.260 176.300 0.008 0.000 0.992 475 D CA 1.248 55.247 54.000 -0.002 0.000 0.854 475 D CB -0.298 40.496 40.800 -0.010 0.000 0.936 475 D HN 0.212 nan 8.370 nan 0.000 0.462 476 R N -0.643 119.864 120.500 0.010 0.000 2.320 476 R HA 0.169 4.505 4.340 -0.006 0.000 0.211 476 R C 1.237 177.553 176.300 0.026 0.000 0.931 476 R CA -0.144 55.966 56.100 0.018 0.000 1.071 476 R CB 0.051 30.363 30.300 0.019 0.000 1.025 476 R HN 0.263 nan 8.270 nan 0.000 0.495 477 L N -0.087 121.154 121.223 0.031 0.000 2.145 477 L HA 0.052 4.388 4.340 -0.006 0.000 0.201 477 L C 0.675 177.565 176.870 0.035 0.000 1.075 477 L CA 1.255 56.119 54.840 0.039 0.000 0.773 477 L CB 0.393 42.482 42.059 0.051 0.000 0.936 477 L HN -0.085 nan 8.230 nan 0.000 0.451 478 V N 0.000 119.933 119.914 0.031 0.000 2.409 478 V HA 0.000 4.116 4.120 -0.006 0.000 0.244 478 V CA 0.000 62.317 62.300 0.028 0.000 1.235 478 V CB 0.000 31.843 31.823 0.033 0.000 1.184 478 V HN 0.000 nan 8.190 nan 0.000 0.556