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 2j18_1_A DATA FIRST_RESID 1 DATA SEQUENCE EPGSGIGYPY DNNTLPYVAP GPTDSRAPCP ALNALANHGY IPHDGRAISR DATA SEQUENCE ETLQNAFLNH MGIANSVIEL ALTNAFVVcE YVTGSDcGDS LVNLTLLAEP DATA SEQUENCE HAFEHDHSFS RKDYKQGVAN SNDFIDNRNF DAETFQTSLD VVAGKTHFDY DATA SEQUENCE ADMNEIRLQR ESLSNELDFP GWFTESKPIQ NVESGFIFAL VSDFNLPDND DATA SEQUENCE ENPLVRIDWW KYWFTNESFP YHLGWHPPSP AREIEFVTSA SSAVLAASVT DATA SEQUENCE STPSSLPSGA IGPGAEAVPL SFASTMTPFL LATNAPYYAQ DPTLGPND 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 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.648 176.600 0.080 0.000 1.382 1 E CA 0.000 56.457 56.400 0.095 0.000 0.976 1 E CB 0.000 29.743 29.700 0.071 0.000 0.812 2 P HA -0.181 nan 4.420 nan 0.000 0.216 2 P C 1.221 178.544 177.300 0.038 0.000 1.153 2 P CA 1.803 64.945 63.100 0.069 0.000 0.858 2 P CB 0.138 31.878 31.700 0.067 0.000 0.789 3 G N -0.023 108.793 108.800 0.026 0.000 2.598 3 G HA2 -0.175 3.796 3.960 0.018 0.000 0.215 3 G HA3 -0.175 3.796 3.960 0.018 0.000 0.215 3 G C 1.695 176.592 174.900 -0.005 0.000 1.131 3 G CA 0.926 46.028 45.100 0.003 0.000 0.785 3 G HN 0.447 nan 8.290 nan 0.000 0.539 4 S N 0.021 115.729 115.700 0.013 0.000 2.419 4 S HA 0.178 4.658 4.470 0.018 0.000 0.233 4 S C 2.177 176.771 174.600 -0.009 0.000 1.016 4 S CA 1.237 59.445 58.200 0.014 0.000 0.974 4 S CB -0.561 62.664 63.200 0.042 0.000 0.786 4 S HN 1.486 nan 8.310 nan 0.000 0.492 5 G N 1.252 110.039 108.800 -0.021 0.000 2.180 5 G HA2 -0.300 3.670 3.960 0.018 0.000 0.263 5 G HA3 -0.300 3.670 3.960 0.018 0.000 0.263 5 G C 0.596 175.493 174.900 -0.006 0.000 0.989 5 G CA 0.596 45.677 45.100 -0.032 0.000 0.692 5 G HN 0.607 nan 8.290 nan 0.000 0.526 6 I N 0.426 120.965 120.570 -0.051 0.000 2.264 6 I HA -0.113 4.068 4.170 0.018 0.000 0.248 6 I C 2.781 178.699 176.117 -0.332 0.000 1.111 6 I CA 1.812 63.028 61.300 -0.140 0.000 1.382 6 I CB -0.228 37.684 38.000 -0.147 0.000 1.060 6 I HN 0.305 nan 8.210 nan 0.000 0.418 7 G N -0.966 107.633 108.800 -0.335 0.000 2.777 7 G HA2 -0.157 3.813 3.960 0.018 0.000 0.211 7 G HA3 -0.157 3.813 3.960 0.018 0.000 0.211 7 G C 0.490 175.425 174.900 0.059 0.000 1.149 7 G CA -0.247 44.713 45.100 -0.233 0.000 0.785 7 G HN 0.289 nan 8.290 nan 0.000 0.536 8 Y N 2.372 122.625 120.300 -0.079 0.000 2.511 8 Y HA 0.322 4.883 4.550 0.017 0.000 0.332 8 Y C -1.296 174.504 175.900 -0.167 0.000 1.177 8 Y CA -1.780 56.252 58.100 -0.113 0.000 1.422 8 Y CB 1.553 39.955 38.460 -0.097 0.000 1.271 8 Y HN -0.030 nan 8.280 nan 0.000 0.550 9 P HA 0.073 nan 4.420 nan 0.000 0.263 9 P C -0.223 176.587 177.300 -0.817 0.000 1.448 9 P CA 0.469 62.834 63.100 -1.226 0.000 0.983 9 P CB 0.005 30.854 31.700 -1.418 0.000 1.481 10 Y N 0.091 120.171 120.300 -0.367 0.000 2.347 10 Y HA 0.140 4.700 4.550 0.015 0.000 0.294 10 Y C 1.018 176.774 175.900 -0.239 0.000 1.117 10 Y CA 0.718 58.618 58.100 -0.334 0.000 1.184 10 Y CB 0.069 38.296 38.460 -0.388 0.000 1.047 10 Y HN -0.016 nan 8.280 nan 0.000 0.546 11 D N -0.699 119.695 120.400 -0.010 0.000 2.473 11 D HA 0.174 4.824 4.640 0.018 0.000 0.253 11 D C -0.621 175.683 176.300 0.007 0.000 1.233 11 D CA -0.230 53.753 54.000 -0.029 0.000 0.908 11 D CB 0.418 41.245 40.800 0.045 0.000 1.170 11 D HN -0.060 nan 8.370 nan 0.000 0.558 12 N N 2.689 121.383 118.700 -0.011 0.000 2.268 12 N HA 0.101 4.851 4.740 0.018 0.000 0.204 12 N C -0.679 174.874 175.510 0.072 0.000 1.124 12 N CA 0.071 53.154 53.050 0.055 0.000 0.838 12 N CB 0.058 38.566 38.487 0.035 0.000 0.994 12 N HN 0.376 nan 8.380 nan 0.000 0.489 13 N N -0.692 118.065 118.700 0.095 0.000 2.673 13 N HA 0.038 4.789 4.740 0.018 0.000 0.265 13 N C -0.915 174.748 175.510 0.256 0.000 1.709 13 N CA -0.254 52.886 53.050 0.150 0.000 0.792 13 N CB 0.987 39.554 38.487 0.134 0.000 1.286 13 N HN -0.002 nan 8.380 nan 0.000 0.506 14 T N -1.478 113.207 114.554 0.218 0.000 2.849 14 T HA 0.637 4.997 4.350 0.018 0.000 0.284 14 T C 0.055 174.927 174.700 0.288 0.000 1.004 14 T CA -0.442 61.839 62.100 0.302 0.000 1.021 14 T CB 1.205 70.201 68.868 0.214 0.000 1.013 14 T HN 0.039 nan 8.240 nan 0.000 0.527 15 L N 1.708 123.126 121.223 0.325 0.000 2.354 15 L HA 0.552 4.903 4.340 0.018 0.000 0.264 15 L C -2.273 174.727 176.870 0.217 0.000 1.008 15 L CA -2.837 52.097 54.840 0.158 0.000 0.819 15 L CB 2.769 44.819 42.059 -0.013 0.000 1.339 15 L HN 0.540 nan 8.230 nan 0.000 0.420 16 P HA -0.001 nan 4.420 nan 0.000 0.274 16 P C -1.150 176.111 177.300 -0.064 0.000 1.237 16 P CA -0.248 62.933 63.100 0.134 0.000 0.793 16 P CB 0.525 32.272 31.700 0.079 0.000 0.977 17 Y N 1.908 122.028 120.300 -0.300 0.000 2.526 17 Y HA 0.246 4.807 4.550 0.018 0.000 0.330 17 Y C -0.647 175.097 175.900 -0.259 0.000 1.156 17 Y CA 0.485 58.254 58.100 -0.551 0.000 1.419 17 Y CB 0.283 38.549 38.460 -0.323 0.000 1.250 17 Y HN 0.056 nan 8.280 nan 0.000 0.540 18 V N 6.643 126.049 119.914 -0.847 0.000 2.525 18 V HA 0.577 4.707 4.120 0.018 0.000 0.299 18 V C -0.104 175.418 176.094 -0.955 0.000 1.034 18 V CA -0.969 60.934 62.300 -0.663 0.000 0.863 18 V CB 1.116 32.660 31.823 -0.465 0.000 0.999 18 V HN 1.064 nan 8.190 nan 0.000 0.423 19 A N 7.671 130.054 122.820 -0.728 0.000 2.498 19 A HA 0.535 4.866 4.320 0.018 0.000 0.239 19 A C -2.053 175.235 177.584 -0.494 0.000 1.068 19 A CA -0.694 50.995 52.037 -0.580 0.000 0.766 19 A CB -0.202 18.503 19.000 -0.491 0.000 1.003 19 A HN 0.625 nan 8.150 nan 0.000 0.497 20 P HA 0.236 nan 4.420 nan 0.000 0.271 20 P C 0.323 177.437 177.300 -0.311 0.000 1.216 20 P CA 0.282 63.227 63.100 -0.257 0.000 0.776 20 P CB 0.872 32.500 31.700 -0.120 0.000 0.881 21 G N 2.563 111.232 108.800 -0.218 0.000 2.502 21 G HA2 0.352 4.323 3.960 0.018 0.000 0.305 21 G HA3 0.352 4.323 3.960 0.018 0.000 0.305 21 G C -1.776 173.070 174.900 -0.089 0.000 1.190 21 G CA -1.552 43.441 45.100 -0.178 0.000 0.933 21 G HN 0.238 nan 8.290 nan 0.000 0.503 22 P HA -0.089 nan 4.420 nan 0.000 0.219 22 P C 1.881 179.175 177.300 -0.011 0.000 1.146 22 P CA 1.990 65.084 63.100 -0.009 0.000 0.808 22 P CB 0.181 31.879 31.700 -0.005 0.000 0.779 23 T N -6.003 108.535 114.554 -0.027 0.000 3.060 23 T HA 0.074 4.435 4.350 0.018 0.000 0.249 23 T C 0.553 175.240 174.700 -0.021 0.000 1.079 23 T CA -0.222 61.866 62.100 -0.020 0.000 1.013 23 T CB -0.506 68.348 68.868 -0.024 0.000 0.975 23 T HN -0.102 nan 8.240 nan 0.000 0.518 24 D N 2.590 122.972 120.400 -0.030 0.000 2.382 24 D HA 0.249 4.899 4.640 0.018 0.000 0.245 24 D C -0.267 176.026 176.300 -0.011 0.000 1.120 24 D CA 0.218 54.202 54.000 -0.027 0.000 0.890 24 D CB 1.511 42.283 40.800 -0.046 0.000 1.201 24 D HN 0.241 nan 8.370 nan 0.000 0.433 25 S N 1.919 117.614 115.700 -0.008 0.000 2.475 25 S HA 0.351 4.832 4.470 0.018 0.000 0.281 25 S C -0.238 174.360 174.600 -0.002 0.000 1.198 25 S CA -0.697 57.501 58.200 -0.003 0.000 1.063 25 S CB 0.366 63.562 63.200 -0.007 0.000 0.972 25 S HN 0.215 nan 8.310 nan 0.000 0.486 26 R N 1.790 122.294 120.500 0.007 0.000 2.912 26 R HA 0.762 5.112 4.340 0.018 0.000 0.262 26 R C -0.311 175.990 176.300 0.002 0.000 1.057 26 R CA -0.750 55.356 56.100 0.011 0.000 0.981 26 R CB 1.476 31.796 30.300 0.034 0.000 1.201 26 R HN 0.668 nan 8.270 nan 0.000 0.484 27 A N 1.479 124.296 122.820 -0.005 0.000 2.282 27 A HA 0.600 4.930 4.320 0.018 0.000 0.324 27 A C -1.932 175.625 177.584 -0.043 0.000 1.119 27 A CA -1.326 50.694 52.037 -0.029 0.000 0.880 27 A CB 0.711 19.695 19.000 -0.026 0.000 1.294 27 A HN 0.478 nan 8.150 nan 0.000 0.493 28 P HA 0.088 nan 4.420 nan 0.000 0.253 28 P C 0.088 177.316 177.300 -0.121 0.000 1.260 28 P CA 0.311 63.351 63.100 -0.100 0.000 0.800 28 P CB -0.347 31.283 31.700 -0.117 0.000 1.162 29 C N 2.902 122.149 119.300 -0.089 0.000 2.281 29 C HA 0.473 4.944 4.460 0.018 0.000 0.325 29 C C -1.046 173.909 174.990 -0.057 0.000 1.282 29 C CA -2.549 56.440 59.018 -0.047 0.000 1.640 29 C CB 1.089 28.851 27.740 0.036 0.000 2.288 29 C HN 0.110 nan 8.230 nan 0.000 0.507 30 P HA -0.031 nan 4.420 nan 0.000 0.221 30 P C 1.236 178.688 177.300 0.253 0.000 1.150 30 P CA 1.812 64.742 63.100 -0.284 0.000 0.800 30 P CB 0.113 31.117 31.700 -1.159 0.000 0.787 31 A N 0.577 123.697 122.820 0.501 0.000 1.854 31 A HA -0.089 4.242 4.320 0.018 0.000 0.214 31 A C 2.404 180.180 177.584 0.320 0.000 1.192 31 A CA 1.204 53.608 52.037 0.612 0.000 0.611 31 A CB -1.572 17.872 19.000 0.741 0.000 0.832 31 A HN 0.090 nan 8.150 nan 0.000 0.442 32 L N -0.036 121.347 121.223 0.268 0.000 2.079 32 L HA -0.232 4.118 4.340 0.018 0.000 0.210 32 L C 2.276 179.187 176.870 0.069 0.000 1.081 32 L CA 1.319 56.241 54.840 0.137 0.000 0.752 32 L CB -0.744 41.395 42.059 0.132 0.000 0.896 32 L HN 0.366 nan 8.230 nan 0.000 0.433 33 N N 0.313 119.054 118.700 0.069 0.000 2.142 33 N HA -0.133 4.618 4.740 0.018 0.000 0.186 33 N C 1.908 177.433 175.510 0.025 0.000 1.023 33 N CA 1.524 54.592 53.050 0.031 0.000 0.852 33 N CB -0.349 38.152 38.487 0.023 0.000 0.998 33 N HN 0.317 nan 8.380 nan 0.000 0.424 34 A N 1.242 124.092 122.820 0.050 0.000 1.902 34 A HA -0.054 4.276 4.320 0.018 0.000 0.217 34 A C 2.367 180.002 177.584 0.084 0.000 1.181 34 A CA 0.926 52.945 52.037 -0.031 0.000 0.623 34 A CB -0.768 18.061 19.000 -0.286 0.000 0.818 34 A HN 0.211 nan 8.150 nan 0.000 0.443 35 L N -0.852 120.450 121.223 0.131 0.000 2.046 35 L HA -0.216 4.135 4.340 0.018 0.000 0.208 35 L C 3.104 179.961 176.870 -0.022 0.000 1.077 35 L CA 1.181 56.114 54.840 0.154 0.000 0.747 35 L CB -0.560 41.493 42.059 -0.010 0.000 0.896 35 L HN 0.452 nan 8.230 nan 0.000 0.432 36 A N 0.016 122.795 122.820 -0.069 0.000 1.930 36 A HA -0.182 4.148 4.320 0.018 0.000 0.217 36 A C 1.992 179.415 177.584 -0.268 0.000 1.175 36 A CA 1.629 53.570 52.037 -0.160 0.000 0.627 36 A CB -0.524 18.426 19.000 -0.083 0.000 0.815 36 A HN 0.417 nan 8.150 nan 0.000 0.443 37 N N -0.132 118.447 118.700 -0.203 0.000 2.289 37 N HA -0.126 4.625 4.740 0.018 0.000 0.184 37 N C 1.196 176.412 175.510 -0.491 0.000 1.016 37 N CA 1.207 54.051 53.050 -0.343 0.000 0.872 37 N CB -0.471 37.798 38.487 -0.364 0.000 0.973 37 N HN 0.649 nan 8.380 nan 0.000 0.433 38 H N -1.040 117.773 119.070 -0.429 0.000 2.539 38 H HA 0.184 4.750 4.556 0.017 0.000 0.269 38 H C 1.014 175.788 175.328 -0.923 0.000 0.980 38 H CA 0.655 56.320 56.048 -0.639 0.000 1.152 38 H CB 0.470 29.684 29.762 -0.914 0.000 1.407 38 H HN 0.251 nan 8.280 nan 0.000 0.564 39 G N 1.104 109.309 108.800 -0.992 0.000 2.153 39 G HA2 -0.344 3.626 3.960 0.018 0.000 0.252 39 G HA3 -0.344 3.626 3.960 0.018 0.000 0.252 39 G C 0.429 175.095 174.900 -0.390 0.000 0.994 39 G CA 0.549 45.063 45.100 -0.978 0.000 0.698 39 G HN 0.390 nan 8.290 nan 0.000 0.521 40 Y N -0.003 120.169 120.300 -0.213 0.000 2.373 40 Y HA 0.285 4.846 4.550 0.018 0.000 0.293 40 Y C 2.103 177.949 175.900 -0.089 0.000 1.129 40 Y CA 0.595 58.601 58.100 -0.156 0.000 1.226 40 Y CB -0.134 38.211 38.460 -0.192 0.000 1.000 40 Y HN 0.695 nan 8.280 nan 0.000 0.549 41 I N -3.182 117.397 120.570 0.014 0.000 2.910 41 I HA 0.540 4.720 4.170 0.018 0.000 0.310 41 I C -2.796 173.269 176.117 -0.086 0.000 1.043 41 I CA -2.929 58.367 61.300 -0.007 0.000 1.053 41 I CB 1.982 39.987 38.000 0.008 0.000 1.242 41 I HN -0.372 nan 8.210 nan 0.000 0.452 42 P HA -0.012 nan 4.420 nan 0.000 0.261 42 P C -0.187 177.066 177.300 -0.078 0.000 1.173 42 P CA 0.684 63.758 63.100 -0.044 0.000 0.760 42 P CB 0.171 31.874 31.700 0.005 0.000 0.783 43 H N 2.056 121.083 119.070 -0.071 0.000 2.390 43 H HA -0.206 4.362 4.556 0.020 0.000 0.298 43 H C 1.536 176.806 175.328 -0.096 0.000 1.106 43 H CA 2.150 58.131 56.048 -0.112 0.000 1.297 43 H CB 0.012 29.694 29.762 -0.134 0.000 1.375 43 H HN 0.552 nan 8.280 nan 0.000 0.509 44 D N -0.819 119.613 120.400 0.054 0.000 2.349 44 D HA 0.018 4.669 4.640 0.018 0.000 0.224 44 D C 1.537 177.837 176.300 -0.001 0.000 1.029 44 D CA 0.758 54.765 54.000 0.012 0.000 0.879 44 D CB -0.435 40.368 40.800 0.006 0.000 0.906 44 D HN 0.417 nan 8.370 nan 0.000 0.528 45 G N 0.349 109.146 108.800 -0.005 0.000 2.198 45 G HA2 -0.330 3.641 3.960 0.018 0.000 0.260 45 G HA3 -0.330 3.641 3.960 0.018 0.000 0.260 45 G C 0.043 174.943 174.900 -0.001 0.000 1.025 45 G CA 0.200 45.296 45.100 -0.007 0.000 0.769 45 G HN 0.508 nan 8.290 nan 0.000 0.507 46 R N -0.900 119.604 120.500 0.006 0.000 2.803 46 R HA 0.696 5.047 4.340 0.018 0.000 0.276 46 R C 0.672 176.987 176.300 0.026 0.000 0.978 46 R CA -0.438 55.668 56.100 0.011 0.000 0.939 46 R CB 1.728 32.034 30.300 0.009 0.000 1.179 46 R HN 1.531 nan 8.270 nan 0.000 0.472 47 A N 1.997 124.837 122.820 0.034 0.000 2.648 47 A HA -0.161 4.170 4.320 0.018 0.000 0.297 47 A C -0.295 177.337 177.584 0.079 0.000 1.467 47 A CA 0.419 52.491 52.037 0.058 0.000 0.731 47 A CB -1.916 17.114 19.000 0.049 0.000 1.085 47 A HN 0.595 nan 8.150 nan 0.000 0.437 48 I N 1.763 122.391 120.570 0.097 0.000 2.339 48 I HA 0.421 4.601 4.170 0.018 0.000 0.290 48 I C 0.983 177.232 176.117 0.221 0.000 0.994 48 I CA 0.054 61.429 61.300 0.125 0.000 1.191 48 I CB 1.871 39.929 38.000 0.097 0.000 1.343 48 I HN 0.654 nan 8.210 nan 0.000 0.458 49 S N 5.509 121.328 115.700 0.198 0.000 2.632 49 S HA 0.375 4.855 4.470 0.018 0.000 0.267 49 S C 1.083 175.828 174.600 0.241 0.000 1.276 49 S CA -0.596 57.736 58.200 0.220 0.000 0.998 49 S CB 1.523 64.799 63.200 0.127 0.000 0.953 49 S HN 0.639 nan 8.310 nan 0.000 0.547 50 R N 0.641 121.260 120.500 0.198 0.000 2.083 50 R HA -0.115 4.235 4.340 0.018 0.000 0.237 50 R C 2.393 178.784 176.300 0.151 0.000 1.137 50 R CA 1.887 58.098 56.100 0.185 0.000 0.951 50 R CB -0.443 29.892 30.300 0.058 0.000 0.851 50 R HN 0.911 nan 8.270 nan 0.000 0.434 51 E N -0.141 120.122 120.200 0.104 0.000 2.106 51 E HA -0.149 4.212 4.350 0.018 0.000 0.192 51 E C 1.439 178.104 176.600 0.108 0.000 0.984 51 E CA 1.511 57.966 56.400 0.091 0.000 0.806 51 E CB 0.166 29.903 29.700 0.062 0.000 0.750 51 E HN 0.240 nan 8.360 nan 0.000 0.458 52 T N 1.270 115.894 114.554 0.117 0.000 2.684 52 T HA -0.175 4.185 4.350 0.018 0.000 0.267 52 T C 1.849 176.632 174.700 0.140 0.000 1.036 52 T CA 1.292 63.463 62.100 0.117 0.000 1.148 52 T CB -0.222 68.713 68.868 0.112 0.000 0.863 52 T HN 0.143 nan 8.240 nan 0.000 0.436 53 L N 0.592 121.926 121.223 0.186 0.000 2.017 53 L HA -0.157 4.193 4.340 0.018 0.000 0.208 53 L C 2.962 180.028 176.870 0.326 0.000 1.073 53 L CA 1.471 56.468 54.840 0.263 0.000 0.745 53 L CB -0.559 41.705 42.059 0.342 0.000 0.894 53 L HN 0.298 nan 8.230 nan 0.000 0.432 54 Q N -0.128 119.819 119.800 0.246 0.000 2.061 54 Q HA -0.231 4.120 4.340 0.018 0.000 0.204 54 Q C 1.996 178.092 176.000 0.160 0.000 0.984 54 Q CA 2.095 58.020 55.803 0.205 0.000 0.846 54 Q CB -0.289 28.525 28.738 0.127 0.000 0.902 54 Q HN 0.609 nan 8.270 nan 0.000 0.421 55 N N 0.150 118.915 118.700 0.109 0.000 2.142 55 N HA -0.134 4.617 4.740 0.018 0.000 0.186 55 N C 1.776 177.307 175.510 0.034 0.000 1.023 55 N CA 0.732 53.812 53.050 0.051 0.000 0.852 55 N CB -0.115 38.401 38.487 0.048 0.000 0.998 55 N HN 0.195 nan 8.380 nan 0.000 0.424 56 A N 0.817 123.686 122.820 0.081 0.000 1.877 56 A HA -0.116 4.214 4.320 0.018 0.000 0.216 56 A C 1.792 179.346 177.584 -0.050 0.000 1.186 56 A CA 1.183 53.255 52.037 0.058 0.000 0.620 56 A CB -0.803 18.201 19.000 0.006 0.000 0.822 56 A HN 0.188 nan 8.150 nan 0.000 0.443 57 F N -0.802 119.174 119.950 0.042 0.000 2.146 57 F HA -0.085 4.446 4.527 0.006 0.000 0.298 57 F C 2.074 177.830 175.800 -0.074 0.000 1.096 57 F CA 1.463 59.462 58.000 -0.003 0.000 1.275 57 F CB -0.472 38.530 39.000 0.003 0.000 1.008 57 F HN 0.264 nan 8.300 nan 0.000 0.480 58 L N 0.326 121.612 121.223 0.106 0.000 2.027 58 L HA -0.160 4.190 4.340 0.018 0.000 0.206 58 L C 1.623 178.406 176.870 -0.145 0.000 1.074 58 L CA 2.080 56.912 54.840 -0.014 0.000 0.745 58 L CB -0.957 41.094 42.059 -0.014 0.000 0.898 58 L HN 0.072 nan 8.230 nan 0.000 0.433 59 N N -2.266 116.273 118.700 -0.267 0.000 2.416 59 N HA -0.052 4.698 4.740 0.018 0.000 0.177 59 N C 0.972 176.034 175.510 -0.746 0.000 1.036 59 N CA 0.703 53.441 53.050 -0.520 0.000 0.901 59 N CB 0.071 38.163 38.487 -0.659 0.000 0.976 59 N HN 0.432 nan 8.380 nan 0.000 0.444 60 H N -1.177 117.689 119.070 -0.339 0.000 3.046 60 H HA 0.308 4.873 4.556 0.016 0.000 0.262 60 H C 0.787 175.855 175.328 -0.433 0.000 1.044 60 H CA 0.381 56.130 56.048 -0.499 0.000 1.209 60 H CB 0.782 29.956 29.762 -0.980 0.000 1.507 60 H HN 0.183 nan 8.280 nan 0.000 0.507 61 M N -0.841 118.644 119.600 -0.191 0.000 2.268 61 M HA 0.246 4.736 4.480 0.018 0.000 0.355 61 M C 0.792 177.049 176.300 -0.070 0.000 0.938 61 M CA 0.225 55.451 55.300 -0.124 0.000 1.025 61 M CB 2.014 34.612 32.600 -0.003 0.000 1.773 61 M HN 0.220 nan 8.290 nan 0.000 0.613 62 G N 2.337 111.066 108.800 -0.118 0.000 2.273 62 G HA2 -0.208 3.763 3.960 0.018 0.000 0.280 62 G HA3 -0.208 3.763 3.960 0.018 0.000 0.280 62 G C -0.318 174.539 174.900 -0.072 0.000 1.047 62 G CA -0.043 44.980 45.100 -0.127 0.000 0.869 62 G HN 0.400 nan 8.290 nan 0.000 0.502 63 I N 0.715 121.281 120.570 -0.006 0.000 2.382 63 I HA 0.615 4.795 4.170 0.018 0.000 0.285 63 I C 0.855 176.972 176.117 -0.000 0.000 1.007 63 I CA -1.026 60.270 61.300 -0.007 0.000 1.142 63 I CB 0.831 38.836 38.000 0.008 0.000 1.289 63 I HN 0.333 nan 8.210 nan 0.000 0.453 64 A N 5.538 128.347 122.820 -0.019 0.000 2.346 64 A HA 0.273 4.604 4.320 0.018 0.000 0.252 64 A C 1.211 178.796 177.584 0.002 0.000 1.089 64 A CA -0.181 51.853 52.037 -0.004 0.000 0.797 64 A CB 0.213 19.212 19.000 -0.002 0.000 1.047 64 A HN 0.721 nan 8.150 nan 0.000 0.494 65 N N 0.790 119.501 118.700 0.019 0.000 2.094 65 N HA -0.196 4.555 4.740 0.018 0.000 0.191 65 N C 2.079 177.607 175.510 0.028 0.000 1.023 65 N CA 2.024 55.092 53.050 0.029 0.000 0.857 65 N CB -0.580 37.928 38.487 0.035 0.000 1.013 65 N HN 0.790 nan 8.380 nan 0.000 0.426 66 S N -0.045 115.675 115.700 0.034 0.000 2.400 66 S HA -0.090 4.391 4.470 0.018 0.000 0.232 66 S C 2.072 176.714 174.600 0.070 0.000 1.025 66 S CA 1.096 59.327 58.200 0.051 0.000 0.993 66 S CB -0.763 62.471 63.200 0.055 0.000 0.808 66 S HN 0.084 nan 8.310 nan 0.000 0.478 67 V N 2.688 122.634 119.914 0.053 0.000 2.490 67 V HA -0.055 4.075 4.120 0.018 0.000 0.250 67 V C 2.197 178.338 176.094 0.078 0.000 1.061 67 V CA 1.833 64.183 62.300 0.084 0.000 1.064 67 V CB -0.939 30.874 31.823 -0.016 0.000 0.670 67 V HN 0.845 nan 8.190 nan 0.000 0.461 68 I N -2.815 117.745 120.570 -0.017 0.000 3.941 68 I HA 0.264 4.445 4.170 0.018 0.000 0.335 68 I C 1.815 177.990 176.117 0.096 0.000 1.402 68 I CA 0.390 61.687 61.300 -0.007 0.000 1.112 68 I CB -0.151 37.728 38.000 -0.202 0.000 1.043 68 I HN 0.183 nan 8.210 nan 0.000 0.395 69 E N 1.540 121.797 120.200 0.095 0.000 2.038 69 E HA -0.259 4.102 4.350 0.018 0.000 0.195 69 E C 2.069 178.733 176.600 0.108 0.000 1.000 69 E CA 1.812 58.268 56.400 0.093 0.000 0.803 69 E CB -0.002 29.740 29.700 0.070 0.000 0.750 69 E HN 0.552 nan 8.360 nan 0.000 0.448 70 L N 0.768 122.054 121.223 0.105 0.000 2.046 70 L HA -0.071 4.280 4.340 0.018 0.000 0.208 70 L C 2.240 179.168 176.870 0.096 0.000 1.077 70 L CA 2.117 57.001 54.840 0.072 0.000 0.747 70 L CB -0.736 41.346 42.059 0.038 0.000 0.896 70 L HN 0.198 nan 8.230 nan 0.000 0.432 71 A N -0.572 122.372 122.820 0.205 0.000 1.908 71 A HA -0.187 4.144 4.320 0.018 0.000 0.218 71 A C 2.267 180.086 177.584 0.392 0.000 1.181 71 A CA 2.026 54.289 52.037 0.377 0.000 0.627 71 A CB -0.863 18.438 19.000 0.503 0.000 0.818 71 A HN 0.496 nan 8.150 nan 0.000 0.445 72 L N -0.950 120.456 121.223 0.304 0.000 2.017 72 L HA -0.171 4.179 4.340 0.018 0.000 0.208 72 L C 2.848 179.957 176.870 0.398 0.000 1.073 72 L CA 1.820 56.881 54.840 0.367 0.000 0.745 72 L CB -1.019 41.212 42.059 0.287 0.000 0.894 72 L HN 0.343 nan 8.230 nan 0.000 0.432 73 T N -0.329 114.371 114.554 0.244 0.000 2.665 73 T HA -0.181 4.180 4.350 0.018 0.000 0.268 73 T C 1.721 176.551 174.700 0.217 0.000 1.035 73 T CA 1.692 63.910 62.100 0.196 0.000 1.151 73 T CB -0.265 68.660 68.868 0.096 0.000 0.862 73 T HN 0.278 nan 8.240 nan 0.000 0.438 74 N N 1.049 119.828 118.700 0.132 0.000 2.270 74 N HA 0.077 4.827 4.740 0.018 0.000 0.181 74 N C 2.092 177.781 175.510 0.298 0.000 1.016 74 N CA 1.081 54.170 53.050 0.067 0.000 0.870 74 N CB -0.575 37.668 38.487 -0.406 0.000 0.979 74 N HN 0.418 nan 8.380 nan 0.000 0.431 75 A N 0.379 123.453 122.820 0.422 0.000 1.883 75 A HA -0.122 4.208 4.320 0.018 0.000 0.217 75 A C 1.976 179.600 177.584 0.066 0.000 1.186 75 A CA 1.182 53.394 52.037 0.292 0.000 0.624 75 A CB -0.937 18.167 19.000 0.174 0.000 0.822 75 A HN 0.220 nan 8.150 nan 0.000 0.444 76 F N -0.501 119.567 119.950 0.197 0.000 2.259 76 F HA -0.079 4.465 4.527 0.028 0.000 0.298 76 F C 2.397 178.293 175.800 0.160 0.000 1.088 76 F CA 1.168 59.260 58.000 0.153 0.000 1.358 76 F CB -0.360 38.713 39.000 0.122 0.000 1.040 76 F HN 0.015 nan 8.300 nan 0.000 0.505 77 V N -0.585 119.522 119.914 0.322 0.000 2.287 77 V HA -0.287 3.843 4.120 0.018 0.000 0.248 77 V C 2.252 178.538 176.094 0.321 0.000 1.053 77 V CA 1.702 64.181 62.300 0.298 0.000 1.027 77 V CB -0.746 31.239 31.823 0.269 0.000 0.646 77 V HN 0.158 nan 8.190 nan 0.000 0.447 78 V N -1.226 118.867 119.914 0.298 0.000 2.427 78 V HA -0.277 3.853 4.120 0.018 0.000 0.248 78 V C 2.523 178.681 176.094 0.108 0.000 1.051 78 V CA 1.981 64.417 62.300 0.228 0.000 1.048 78 V CB -0.660 31.317 31.823 0.255 0.000 0.666 78 V HN 0.764 nan 8.190 nan 0.000 0.456 79 c N 0.271 118.909 118.600 0.064 0.000 2.413 79 c HA -0.211 4.369 4.570 0.018 0.000 0.276 79 c C 2.846 176.967 174.090 0.052 0.000 1.236 79 c CA 1.948 58.277 56.329 0.000 0.000 1.735 79 c CB -0.735 41.724 42.510 -0.086 0.000 2.031 79 c HN 0.740 nan 8.230 nan 0.000 0.474 80 E N -1.482 118.797 120.200 0.131 0.000 2.072 80 E HA -0.246 4.115 4.350 0.018 0.000 0.191 80 E C 2.042 178.723 176.600 0.135 0.000 0.985 80 E CA 1.480 57.963 56.400 0.138 0.000 0.801 80 E CB -0.516 29.290 29.700 0.177 0.000 0.750 80 E HN 0.797 nan 8.360 nan 0.000 0.452 81 Y N 0.838 121.134 120.300 -0.006 0.000 2.114 81 Y HA -0.204 4.356 4.550 0.016 0.000 0.284 81 Y C 1.974 177.799 175.900 -0.124 0.000 1.143 81 Y CA 1.584 59.626 58.100 -0.098 0.000 1.135 81 Y CB -0.649 37.617 38.460 -0.323 0.000 0.980 81 Y HN -0.069 nan 8.280 nan 0.000 0.499 82 V N 0.240 119.944 119.914 -0.350 0.000 2.307 82 V HA -0.273 3.857 4.120 0.018 0.000 0.245 82 V C 2.533 178.494 176.094 -0.220 0.000 1.045 82 V CA 2.609 64.661 62.300 -0.413 0.000 1.024 82 V CB -1.351 30.303 31.823 -0.281 0.000 0.651 82 V HN 0.683 nan 8.190 nan 0.000 0.449 83 T N -2.778 111.710 114.554 -0.111 0.000 3.043 83 T HA 0.222 4.582 4.350 0.018 0.000 0.263 83 T C 1.636 176.314 174.700 -0.036 0.000 1.094 83 T CA 1.120 63.184 62.100 -0.059 0.000 1.127 83 T CB 0.436 69.292 68.868 -0.020 0.000 0.905 83 T HN 1.016 nan 8.240 nan 0.000 0.490 84 G N 1.045 109.832 108.800 -0.021 0.000 2.157 84 G HA2 -0.190 3.781 3.960 0.018 0.000 0.248 84 G HA3 -0.190 3.781 3.960 0.018 0.000 0.248 84 G C 0.200 175.121 174.900 0.034 0.000 0.979 84 G CA 0.432 45.538 45.100 0.010 0.000 0.650 84 G HN 1.561 nan 8.290 nan 0.000 0.529 85 S N -1.062 114.664 115.700 0.043 0.000 2.607 85 S HA 0.607 5.088 4.470 0.018 0.000 0.273 85 S C -0.891 173.757 174.600 0.079 0.000 1.148 85 S CA -0.238 57.996 58.200 0.056 0.000 0.833 85 S CB 2.469 65.695 63.200 0.044 0.000 1.130 85 S HN 0.329 nan 8.310 nan 0.000 0.470 86 D N -0.119 120.332 120.400 0.086 0.000 2.488 86 D HA 0.060 4.710 4.640 0.018 0.000 0.238 86 D C 0.319 176.696 176.300 0.128 0.000 1.138 86 D CA 0.026 54.093 54.000 0.111 0.000 0.873 86 D CB 0.793 41.647 40.800 0.090 0.000 1.183 86 D HN 0.627 nan 8.370 nan 0.000 0.458 87 c N 3.411 122.130 118.600 0.198 0.000 2.697 87 c HA 0.302 4.882 4.570 0.018 0.000 0.267 87 c C 1.556 175.810 174.090 0.273 0.000 1.278 87 c CA 0.120 56.593 56.329 0.240 0.000 1.708 87 c CB -1.189 41.488 42.510 0.279 0.000 1.860 87 c HN 0.900 nan 8.230 nan 0.000 0.589 88 G N 1.767 110.672 108.800 0.175 0.000 2.629 88 G HA2 -0.360 3.611 3.960 0.018 0.000 0.313 88 G HA3 -0.360 3.611 3.960 0.018 0.000 0.313 88 G C 0.207 175.084 174.900 -0.039 0.000 1.217 88 G CA 1.041 46.180 45.100 0.066 0.000 0.994 88 G HN 0.442 nan 8.290 nan 0.000 0.549 89 D N 0.224 120.617 120.400 -0.011 0.000 2.772 89 D HA 0.489 5.140 4.640 0.018 0.000 0.272 89 D C -0.083 176.325 176.300 0.181 0.000 1.314 89 D CA 0.822 54.771 54.000 -0.085 0.000 0.835 89 D CB -0.083 40.655 40.800 -0.104 0.000 1.080 89 D HN 0.482 nan 8.370 nan 0.000 0.482 90 S N 0.903 116.812 115.700 0.348 0.000 2.524 90 S HA 0.291 4.772 4.470 0.018 0.000 0.227 90 S C -0.855 173.924 174.600 0.299 0.000 1.304 90 S CA -0.728 57.645 58.200 0.289 0.000 1.185 90 S CB -0.058 63.237 63.200 0.159 0.000 1.104 90 S HN 0.255 nan 8.310 nan 0.000 0.475 91 L N 6.579 127.948 121.223 0.243 0.000 2.584 91 L HA 0.187 4.537 4.340 0.018 0.000 0.272 91 L C 1.328 178.175 176.870 -0.039 0.000 1.195 91 L CA 0.709 55.461 54.840 -0.146 0.000 0.920 91 L CB 0.454 42.310 42.059 -0.339 0.000 1.173 91 L HN 0.536 nan 8.230 nan 0.000 0.489 92 V N 3.939 123.828 119.914 -0.042 0.000 2.255 92 V HA -0.198 3.932 4.120 0.018 0.000 0.247 92 V C 0.753 176.837 176.094 -0.017 0.000 1.051 92 V CA 2.127 64.422 62.300 -0.009 0.000 1.018 92 V CB -0.979 30.838 31.823 -0.010 0.000 0.641 92 V HN 1.092 nan 8.190 nan 0.000 0.445 93 N N -2.921 115.755 118.700 -0.040 0.000 3.106 93 N HA 0.280 5.030 4.740 0.018 0.000 0.253 93 N C -0.242 175.242 175.510 -0.044 0.000 1.506 93 N CA -0.748 52.284 53.050 -0.031 0.000 0.876 93 N CB 0.859 39.334 38.487 -0.021 0.000 1.452 93 N HN -0.088 nan 8.380 nan 0.000 0.542 94 L N -0.592 120.613 121.223 -0.030 0.000 2.270 94 L HA 0.064 4.415 4.340 0.018 0.000 0.210 94 L C 1.544 178.392 176.870 -0.036 0.000 1.104 94 L CA 1.091 55.912 54.840 -0.031 0.000 0.804 94 L CB -0.480 41.570 42.059 -0.015 0.000 0.937 94 L HN 0.687 nan 8.230 nan 0.000 0.450 95 T N 1.308 115.846 114.554 -0.028 0.000 2.788 95 T HA -0.137 4.224 4.350 0.018 0.000 0.268 95 T C 1.787 176.465 174.700 -0.037 0.000 1.044 95 T CA 1.505 63.591 62.100 -0.023 0.000 1.139 95 T CB -0.270 68.591 68.868 -0.011 0.000 0.867 95 T HN 0.299 nan 8.240 nan 0.000 0.454 96 L N 0.207 121.402 121.223 -0.048 0.000 2.353 96 L HA 0.114 4.464 4.340 0.018 0.000 0.220 96 L C 1.880 178.717 176.870 -0.055 0.000 1.133 96 L CA 1.424 56.226 54.840 -0.063 0.000 0.798 96 L CB -1.304 40.711 42.059 -0.073 0.000 0.922 96 L HN 0.163 nan 8.230 nan 0.000 0.445 97 L N 0.314 121.505 121.223 -0.053 0.000 2.456 97 L HA 0.013 4.364 4.340 0.018 0.000 0.224 97 L C 2.409 179.242 176.870 -0.062 0.000 1.148 97 L CA 0.674 55.481 54.840 -0.055 0.000 0.825 97 L CB -0.638 41.351 42.059 -0.116 0.000 0.937 97 L HN 0.474 nan 8.230 nan 0.000 0.450 98 A N -0.465 122.320 122.820 -0.059 0.000 2.302 98 A HA 0.012 4.342 4.320 0.018 0.000 0.219 98 A C 0.749 178.288 177.584 -0.075 0.000 1.243 98 A CA -0.230 51.772 52.037 -0.058 0.000 0.856 98 A CB -0.434 18.543 19.000 -0.038 0.000 0.893 98 A HN 0.250 nan 8.150 nan 0.000 0.491 99 E N 2.393 122.552 120.200 -0.068 0.000 2.498 99 E HA 0.117 4.478 4.350 0.018 0.000 0.252 99 E C -2.243 174.310 176.600 -0.078 0.000 1.025 99 E CA -1.795 54.546 56.400 -0.098 0.000 0.938 99 E CB 0.431 30.084 29.700 -0.078 0.000 0.947 99 E HN 0.306 nan 8.360 nan 0.000 0.478 100 P HA 0.031 nan 4.420 nan 0.000 0.274 100 P C -0.707 176.579 177.300 -0.023 0.000 1.246 100 P CA -0.020 62.918 63.100 -0.269 0.000 0.795 100 P CB 0.260 31.494 31.700 -0.776 0.000 1.006 101 H N -1.310 117.752 119.070 -0.013 0.000 2.626 101 H HA -0.177 4.389 4.556 0.017 0.000 0.317 101 H C 0.582 176.025 175.328 0.192 0.000 1.140 101 H CA 0.163 56.204 56.048 -0.011 0.000 1.134 101 H CB -1.399 28.260 29.762 -0.171 0.000 1.486 101 H HN 0.629 nan 8.280 nan 0.000 0.417 102 A N -0.002 123.035 122.820 0.361 0.000 2.497 102 A HA 0.360 4.690 4.320 0.018 0.000 0.186 102 A C 0.712 178.564 177.584 0.446 0.000 1.242 102 A CA 0.039 52.382 52.037 0.511 0.000 1.625 102 A CB -0.391 18.861 19.000 0.420 0.000 2.054 102 A HN 0.124 nan 8.150 nan 0.000 0.753 103 F N 1.241 121.345 119.950 0.257 0.000 2.147 103 F HA 0.240 4.775 4.527 0.013 0.000 0.291 103 F C 1.052 176.961 175.800 0.182 0.000 1.093 103 F CA 1.126 59.251 58.000 0.208 0.000 1.263 103 F CB -0.238 38.871 39.000 0.182 0.000 1.036 103 F HN 0.387 nan 8.300 nan 0.000 0.481 104 E N 1.220 121.594 120.200 0.289 0.000 2.442 104 E HA 0.030 4.390 4.350 0.018 0.000 0.262 104 E C -1.113 175.556 176.600 0.116 0.000 1.004 104 E CA 0.361 56.791 56.400 0.051 0.000 0.928 104 E CB 0.293 29.974 29.700 -0.033 0.000 0.937 104 E HN 0.589 nan 8.360 nan 0.000 0.446 105 H N 0.174 119.279 119.070 0.059 0.000 2.990 105 H HA 0.423 4.989 4.556 0.017 0.000 0.343 105 H C -0.820 174.463 175.328 -0.076 0.000 1.270 105 H CA -1.002 55.046 56.048 -0.001 0.000 1.118 105 H CB 0.415 30.136 29.762 -0.068 0.000 1.861 105 H HN 0.191 nan 8.280 nan 0.000 0.544 106 D N 0.042 120.476 120.400 0.056 0.000 2.384 106 D HA 0.091 4.741 4.640 0.018 0.000 0.244 106 D C 0.216 176.389 176.300 -0.212 0.000 1.251 106 D CA 1.026 55.045 54.000 0.031 0.000 0.961 106 D CB -0.085 40.733 40.800 0.029 0.000 1.116 106 D HN 1.056 nan 8.370 nan 0.000 0.484 107 H N -2.775 116.455 119.070 0.268 0.000 2.713 107 H HA -0.157 4.410 4.556 0.018 0.000 0.311 107 H C -0.640 174.740 175.328 0.087 0.000 1.175 107 H CA 0.570 56.751 56.048 0.221 0.000 1.143 107 H CB -2.385 27.554 29.762 0.295 0.000 1.434 107 H HN 0.028 nan 8.280 nan 0.000 0.418 108 S N -0.504 115.206 115.700 0.017 0.000 2.584 108 S HA 0.201 4.681 4.470 0.018 0.000 0.270 108 S C 1.135 175.767 174.600 0.052 0.000 1.346 108 S CA -0.104 58.080 58.200 -0.027 0.000 1.018 108 S CB 0.217 63.376 63.200 -0.068 0.000 0.899 108 S HN 0.365 nan 8.310 nan 0.000 0.542 109 F N 1.105 121.260 119.950 0.341 0.000 2.259 109 F HA -0.002 4.534 4.527 0.016 0.000 0.298 109 F C 2.282 178.311 175.800 0.382 0.000 1.088 109 F CA 0.946 59.203 58.000 0.428 0.000 1.358 109 F CB -0.119 39.276 39.000 0.659 0.000 1.040 109 F HN 0.627 nan 8.300 nan 0.000 0.505 110 S N -2.227 113.718 115.700 0.409 0.000 2.893 110 S HA 0.412 4.893 4.470 0.018 0.000 0.258 110 S C 0.186 174.708 174.600 -0.129 0.000 1.034 110 S CA -0.620 57.669 58.200 0.148 0.000 1.167 110 S CB 0.310 63.564 63.200 0.089 0.000 1.137 110 S HN -0.015 nan 8.310 nan 0.000 0.650 111 R N 1.755 122.225 120.500 -0.050 0.000 2.740 111 R HA 0.602 4.952 4.340 0.018 0.000 0.282 111 R C -0.680 175.591 176.300 -0.047 0.000 0.969 111 R CA -0.559 55.480 56.100 -0.102 0.000 0.918 111 R CB 1.030 31.276 30.300 -0.090 0.000 1.175 111 R HN 0.161 nan 8.270 nan 0.000 0.464 112 K N 0.950 121.315 120.400 -0.059 0.000 2.180 112 K HA 0.138 4.469 4.320 0.018 0.000 0.251 112 K C -0.451 176.165 176.600 0.027 0.000 1.014 112 K CA -0.367 55.912 56.287 -0.013 0.000 0.913 112 K CB 0.447 32.923 32.500 -0.039 0.000 1.008 112 K HN 0.458 nan 8.250 nan 0.000 0.490 113 D N 0.484 120.930 120.400 0.077 0.000 2.339 113 D HA -0.024 4.627 4.640 0.018 0.000 0.245 113 D C 0.792 177.113 176.300 0.034 0.000 1.115 113 D CA -0.027 54.055 54.000 0.137 0.000 0.917 113 D CB 0.413 41.388 40.800 0.292 0.000 1.192 113 D HN 0.427 nan 8.370 nan 0.000 0.428 114 Y N 1.299 121.505 120.300 -0.156 0.000 2.151 114 Y HA -0.216 4.345 4.550 0.018 0.000 0.284 114 Y C 1.195 176.751 175.900 -0.573 0.000 1.166 114 Y CA 1.735 59.601 58.100 -0.390 0.000 1.163 114 Y CB 0.281 38.403 38.460 -0.562 0.000 0.974 114 Y HN 0.225 nan 8.280 nan 0.000 0.511 115 K N 0.665 120.581 120.400 -0.806 0.000 2.726 115 K HA 0.088 4.419 4.320 0.018 0.000 0.209 115 K C -0.302 176.186 176.600 -0.187 0.000 1.082 115 K CA -0.199 55.721 56.287 -0.612 0.000 1.081 115 K CB 0.451 32.480 32.500 -0.786 0.000 0.830 115 K HN 0.244 nan 8.250 nan 0.000 0.470 116 Q N 0.506 120.244 119.800 -0.103 0.000 2.286 116 Q HA 0.076 4.427 4.340 0.018 0.000 0.267 116 Q C 0.675 176.673 176.000 -0.002 0.000 1.028 116 Q CA 0.718 56.532 55.803 0.019 0.000 0.901 116 Q CB 0.455 29.214 28.738 0.036 0.000 1.183 116 Q HN 0.596 nan 8.270 nan 0.000 0.392 117 G N 2.660 111.485 108.800 0.042 0.000 2.179 117 G HA2 -0.276 3.694 3.960 0.018 0.000 0.257 117 G HA3 -0.276 3.694 3.960 0.018 0.000 0.257 117 G C 0.078 174.993 174.900 0.026 0.000 1.010 117 G CA 0.358 45.475 45.100 0.029 0.000 0.736 117 G HN 0.895 nan 8.290 nan 0.000 0.513 118 V N -2.731 117.211 119.914 0.048 0.000 2.649 118 V HA 0.812 4.942 4.120 0.018 0.000 0.292 118 V C 1.352 177.530 176.094 0.140 0.000 1.055 118 V CA 0.415 62.724 62.300 0.016 0.000 1.023 118 V CB 1.183 32.944 31.823 -0.104 0.000 0.992 118 V HN 1.192 nan 8.190 nan 0.000 0.480 119 A N 3.696 126.557 122.820 0.068 0.000 1.970 119 A HA 0.177 4.507 4.320 0.018 0.000 0.216 119 A C 0.958 178.649 177.584 0.178 0.000 1.170 119 A CA 0.801 52.908 52.037 0.116 0.000 0.645 119 A CB -0.713 18.312 19.000 0.042 0.000 0.816 119 A HN 0.931 nan 8.150 nan 0.000 0.447 120 N N -1.379 117.332 118.700 0.019 0.000 2.314 120 N HA 0.329 5.079 4.740 0.018 0.000 0.304 120 N C 0.908 176.123 175.510 -0.491 0.000 1.073 120 N CA 0.311 53.307 53.050 -0.090 0.000 0.822 120 N CB 1.842 40.283 38.487 -0.077 0.000 1.280 120 N HN 0.151 nan 8.380 nan 0.000 0.489 121 S N 1.379 116.638 115.700 -0.735 0.000 2.400 121 S HA -0.201 4.280 4.470 0.018 0.000 0.232 121 S C 0.999 175.283 174.600 -0.527 0.000 1.025 121 S CA 1.279 58.774 58.200 -1.175 0.000 0.993 121 S CB -0.409 62.458 63.200 -0.556 0.000 0.808 121 S HN 0.602 nan 8.310 nan 0.000 0.478 122 N N 1.459 119.998 118.700 -0.269 0.000 2.494 122 N HA 0.063 4.813 4.740 0.018 0.000 0.182 122 N C -0.531 174.925 175.510 -0.091 0.000 1.076 122 N CA 0.291 53.278 53.050 -0.107 0.000 0.908 122 N CB 0.009 38.474 38.487 -0.037 0.000 0.967 122 N HN 0.426 nan 8.380 nan 0.000 0.449 123 D N 0.353 120.626 120.400 -0.213 0.000 2.382 123 D HA 0.118 4.769 4.640 0.018 0.000 0.240 123 D C -0.262 175.872 176.300 -0.278 0.000 1.146 123 D CA 0.442 54.289 54.000 -0.256 0.000 0.897 123 D CB 0.588 41.227 40.800 -0.268 0.000 1.197 123 D HN 0.090 nan 8.370 nan 0.000 0.432 124 F N -0.959 118.692 119.950 -0.498 0.000 2.662 124 F HA 0.645 5.183 4.527 0.018 0.000 0.312 124 F C -0.802 174.671 175.800 -0.546 0.000 1.113 124 F CA -1.192 56.327 58.000 -0.802 0.000 0.951 124 F CB 0.839 38.945 39.000 -1.490 0.000 1.344 124 F HN 0.273 nan 8.300 nan 0.000 0.462 125 I N -1.807 118.541 120.570 -0.369 0.000 3.445 125 I HA 0.590 4.771 4.170 0.018 0.000 0.303 125 I C -1.099 174.979 176.117 -0.065 0.000 1.129 125 I CA -0.991 60.169 61.300 -0.233 0.000 0.989 125 I CB 1.751 39.634 38.000 -0.195 0.000 1.314 125 I HN 0.595 nan 8.210 nan 0.000 0.488 126 D N 2.655 123.025 120.400 -0.050 0.000 2.348 126 D HA 0.052 4.702 4.640 0.018 0.000 0.259 126 D C 0.111 176.412 176.300 0.002 0.000 1.296 126 D CA 0.004 54.007 54.000 0.004 0.000 0.931 126 D CB 0.102 40.891 40.800 -0.019 0.000 1.067 126 D HN 0.655 nan 8.370 nan 0.000 0.503 127 N N 3.348 122.081 118.700 0.056 0.000 2.276 127 N HA -0.012 4.739 4.740 0.018 0.000 0.212 127 N C 1.001 176.508 175.510 -0.005 0.000 1.127 127 N CA -0.142 52.931 53.050 0.038 0.000 0.834 127 N CB 0.340 38.893 38.487 0.111 0.000 1.014 127 N HN 0.412 nan 8.380 nan 0.000 0.491 128 R N -0.080 120.415 120.500 -0.008 0.000 2.197 128 R HA 0.220 4.570 4.340 0.018 0.000 0.188 128 R C -0.264 176.010 176.300 -0.044 0.000 1.015 128 R CA -0.160 55.924 56.100 -0.026 0.000 1.132 128 R CB 0.144 30.445 30.300 0.002 0.000 1.134 128 R HN 0.012 nan 8.270 nan 0.000 0.560 129 N N 1.180 119.863 118.700 -0.028 0.000 2.508 129 N HA -0.039 4.712 4.740 0.018 0.000 0.264 129 N C -0.754 174.667 175.510 -0.149 0.000 1.216 129 N CA -0.029 53.003 53.050 -0.030 0.000 0.943 129 N CB 0.379 38.892 38.487 0.043 0.000 1.113 129 N HN 0.032 nan 8.380 nan 0.000 0.447 130 F N 1.191 120.871 119.950 -0.450 0.000 2.623 130 F HA -0.095 4.442 4.527 0.017 0.000 0.383 130 F C 0.449 175.929 175.800 -0.533 0.000 1.077 130 F CA 0.117 57.733 58.000 -0.639 0.000 1.268 130 F CB 0.245 38.594 39.000 -1.085 0.000 1.053 130 F HN 0.397 nan 8.300 nan 0.000 0.571 131 D N 5.079 124.792 120.400 -1.145 0.000 2.471 131 D HA 0.479 5.130 4.640 0.018 0.000 0.245 131 D C 0.532 176.236 176.300 -0.994 0.000 1.116 131 D CA 0.033 53.563 54.000 -0.784 0.000 0.853 131 D CB 1.589 42.153 40.800 -0.394 0.000 1.123 131 D HN 0.648 nan 8.370 nan 0.000 0.540 132 A N 3.911 126.302 122.820 -0.715 0.000 1.908 132 A HA -0.206 4.124 4.320 0.018 0.000 0.218 132 A C 1.916 179.400 177.584 -0.167 0.000 1.181 132 A CA 1.228 53.066 52.037 -0.332 0.000 0.627 132 A CB -0.443 18.566 19.000 0.016 0.000 0.818 132 A HN 0.681 nan 8.150 nan 0.000 0.445 133 E N -0.271 119.838 120.200 -0.153 0.000 2.077 133 E HA -0.159 4.201 4.350 0.018 0.000 0.193 133 E C 2.023 178.575 176.600 -0.080 0.000 0.989 133 E CA 1.859 58.205 56.400 -0.091 0.000 0.800 133 E CB -0.392 29.263 29.700 -0.075 0.000 0.746 133 E HN 0.538 nan 8.360 nan 0.000 0.452 134 T N 0.984 115.472 114.554 -0.110 0.000 2.708 134 T HA -0.141 4.219 4.350 0.018 0.000 0.266 134 T C 1.490 176.215 174.700 0.042 0.000 1.037 134 T CA 1.238 63.315 62.100 -0.039 0.000 1.146 134 T CB -0.484 68.351 68.868 -0.056 0.000 0.865 134 T HN 0.164 nan 8.240 nan 0.000 0.435 135 F N 2.017 121.840 119.950 -0.211 0.000 2.216 135 F HA -0.045 4.493 4.527 0.019 0.000 0.300 135 F C 2.437 178.170 175.800 -0.112 0.000 1.085 135 F CA 0.947 58.865 58.000 -0.138 0.000 1.326 135 F CB -0.611 38.306 39.000 -0.138 0.000 1.027 135 F HN 0.035 nan 8.300 nan 0.000 0.497 136 Q N 0.069 119.798 119.800 -0.118 0.000 2.170 136 Q HA -0.146 4.204 4.340 0.018 0.000 0.203 136 Q C 2.322 178.232 176.000 -0.150 0.000 0.976 136 Q CA 2.270 57.961 55.803 -0.186 0.000 0.858 136 Q CB -0.662 28.018 28.738 -0.096 0.000 0.907 136 Q HN 0.524 nan 8.270 nan 0.000 0.433 137 T N -3.311 111.198 114.554 -0.074 0.000 2.867 137 T HA -0.048 4.312 4.350 0.018 0.000 0.268 137 T C 1.974 176.661 174.700 -0.021 0.000 1.057 137 T CA 1.414 63.496 62.100 -0.031 0.000 1.136 137 T CB -0.312 68.562 68.868 0.010 0.000 0.874 137 T HN 0.127 nan 8.240 nan 0.000 0.466 138 S N 1.454 117.139 115.700 -0.025 0.000 2.357 138 S HA 0.206 4.687 4.470 0.018 0.000 0.221 138 S C 1.953 176.463 174.600 -0.149 0.000 1.031 138 S CA 0.946 59.157 58.200 0.019 0.000 0.982 138 S CB -0.485 62.825 63.200 0.183 0.000 0.853 138 S HN 0.423 nan 8.310 nan 0.000 0.458 139 L N 1.458 122.445 121.223 -0.394 0.000 2.131 139 L HA -0.136 4.214 4.340 0.018 0.000 0.210 139 L C 1.917 178.678 176.870 -0.183 0.000 1.092 139 L CA 0.963 55.578 54.840 -0.374 0.000 0.759 139 L CB -0.607 41.126 42.059 -0.543 0.000 0.903 139 L HN 0.180 nan 8.230 nan 0.000 0.435 140 D N -0.409 119.904 120.400 -0.145 0.000 2.218 140 D HA -0.129 4.521 4.640 0.018 0.000 0.204 140 D C 2.266 178.531 176.300 -0.059 0.000 0.976 140 D CA 0.863 54.813 54.000 -0.085 0.000 0.853 140 D CB -0.014 40.747 40.800 -0.066 0.000 0.939 140 D HN 0.099 nan 8.370 nan 0.000 0.481 141 V N 0.506 120.384 119.914 -0.061 0.000 2.594 141 V HA -0.147 3.983 4.120 0.018 0.000 0.253 141 V C 1.881 177.942 176.094 -0.056 0.000 1.069 141 V CA 1.390 63.662 62.300 -0.048 0.000 1.082 141 V CB -0.261 31.538 31.823 -0.041 0.000 0.680 141 V HN 0.198 nan 8.190 nan 0.000 0.469 142 V N -2.225 117.646 119.914 -0.072 0.000 2.940 142 V HA 0.697 4.827 4.120 0.018 0.000 0.366 142 V C 0.638 176.732 176.094 -0.001 0.000 1.353 142 V CA -0.528 61.753 62.300 -0.031 0.000 1.232 142 V CB -0.353 31.442 31.823 -0.047 0.000 1.278 142 V HN 0.214 nan 8.190 nan 0.000 0.546 143 A N 0.822 123.630 122.820 -0.019 0.000 2.531 143 A HA 0.482 4.813 4.320 0.018 0.000 0.236 143 A C 1.714 179.301 177.584 0.005 0.000 1.062 143 A CA 0.998 53.026 52.037 -0.016 0.000 0.760 143 A CB -0.566 18.420 19.000 -0.023 0.000 0.995 143 A HN 2.146 nan 8.150 nan 0.000 0.501 144 G N 1.193 109.998 108.800 0.008 0.000 2.162 144 G HA2 -0.238 3.732 3.960 0.018 0.000 0.260 144 G HA3 -0.238 3.732 3.960 0.018 0.000 0.260 144 G C 0.176 175.095 174.900 0.031 0.000 0.976 144 G CA 0.983 46.093 45.100 0.017 0.000 0.655 144 G HN 0.896 nan 8.290 nan 0.000 0.533 145 K N -0.556 119.871 120.400 0.045 0.000 2.208 145 K HA 0.633 4.963 4.320 0.018 0.000 0.247 145 K C 1.482 178.126 176.600 0.073 0.000 0.953 145 K CA -0.104 56.226 56.287 0.072 0.000 0.837 145 K CB 1.446 34.009 32.500 0.105 0.000 1.131 145 K HN 0.171 nan 8.250 nan 0.000 0.431 146 T N -2.513 112.095 114.554 0.091 0.000 3.040 146 T HA 0.112 4.473 4.350 0.018 0.000 0.252 146 T C 0.280 174.922 174.700 -0.097 0.000 1.064 146 T CA 0.478 62.598 62.100 0.033 0.000 1.110 146 T CB -0.074 68.855 68.868 0.101 0.000 0.921 146 T HN 0.501 nan 8.240 nan 0.000 0.480 147 H N 0.353 119.402 119.070 -0.036 0.000 2.865 147 H HA 0.661 5.227 4.556 0.017 0.000 0.372 147 H C -1.172 174.183 175.328 0.044 0.000 1.173 147 H CA -1.414 54.573 56.048 -0.102 0.000 1.147 147 H CB 1.619 31.291 29.762 -0.151 0.000 1.805 147 H HN 0.357 nan 8.280 nan 0.000 0.553 148 F N -0.792 119.176 119.950 0.031 0.000 2.613 148 F HA 0.575 5.112 4.527 0.017 0.000 0.310 148 F C -1.123 174.713 175.800 0.060 0.000 1.085 148 F CA -1.159 56.857 58.000 0.028 0.000 0.945 148 F CB 1.168 40.172 39.000 0.006 0.000 1.298 148 F HN 0.519 nan 8.300 nan 0.000 0.455 149 D N 0.436 121.058 120.400 0.370 0.000 2.588 149 D HA 0.254 4.905 4.640 0.018 0.000 0.268 149 D C 0.652 177.236 176.300 0.472 0.000 1.176 149 D CA -0.379 53.783 54.000 0.269 0.000 1.080 149 D CB 0.056 40.911 40.800 0.093 0.000 1.186 149 D HN 0.486 nan 8.370 nan 0.000 0.619 150 Y N -0.245 120.187 120.300 0.219 0.000 2.128 150 Y HA -0.035 4.525 4.550 0.017 0.000 0.284 150 Y C 2.679 178.666 175.900 0.144 0.000 1.154 150 Y CA 1.645 59.788 58.100 0.072 0.000 1.149 150 Y CB -1.244 37.130 38.460 -0.143 0.000 0.976 150 Y HN 0.542 nan 8.280 nan 0.000 0.505 151 A N 0.079 123.066 122.820 0.279 0.000 1.933 151 A HA -0.191 4.139 4.320 0.018 0.000 0.218 151 A C 2.009 179.696 177.584 0.171 0.000 1.175 151 A CA 1.979 54.124 52.037 0.179 0.000 0.628 151 A CB -0.709 18.367 19.000 0.127 0.000 0.814 151 A HN 0.390 nan 8.150 nan 0.000 0.444 152 D N -0.820 119.705 120.400 0.208 0.000 2.097 152 D HA -0.169 4.482 4.640 0.018 0.000 0.195 152 D C 1.830 178.164 176.300 0.056 0.000 0.989 152 D CA 1.827 55.900 54.000 0.123 0.000 0.827 152 D CB -0.399 40.499 40.800 0.163 0.000 0.966 152 D HN 0.432 nan 8.370 nan 0.000 0.456 153 M N 1.243 120.983 119.600 0.233 0.000 2.149 153 M HA -0.160 4.331 4.480 0.018 0.000 0.261 153 M C 1.517 177.955 176.300 0.231 0.000 1.064 153 M CA 1.299 56.734 55.300 0.226 0.000 1.102 153 M CB -0.441 32.525 32.600 0.610 0.000 1.369 153 M HN -0.163 nan 8.290 nan 0.000 0.408 154 N N 0.184 119.010 118.700 0.210 0.000 2.120 154 N HA -0.171 4.580 4.740 0.018 0.000 0.188 154 N C 1.517 177.098 175.510 0.118 0.000 1.024 154 N CA 1.662 54.803 53.050 0.153 0.000 0.852 154 N CB -0.174 38.380 38.487 0.111 0.000 1.003 154 N HN 0.435 nan 8.380 nan 0.000 0.424 155 E N 0.262 120.517 120.200 0.091 0.000 2.077 155 E HA -0.118 4.242 4.350 0.018 0.000 0.193 155 E C 2.192 178.835 176.600 0.073 0.000 0.989 155 E CA 0.635 57.071 56.400 0.061 0.000 0.800 155 E CB -0.217 29.505 29.700 0.036 0.000 0.746 155 E HN 0.518 nan 8.360 nan 0.000 0.452 156 I N 1.319 121.941 120.570 0.086 0.000 2.127 156 I HA -0.331 3.850 4.170 0.018 0.000 0.241 156 I C 2.654 178.928 176.117 0.261 0.000 1.075 156 I CA 1.795 63.191 61.300 0.160 0.000 1.334 156 I CB -0.342 37.754 38.000 0.160 0.000 1.040 156 I HN 0.085 nan 8.210 nan 0.000 0.405 157 R N 1.692 122.384 120.500 0.320 0.000 2.120 157 R HA -0.121 4.230 4.340 0.018 0.000 0.234 157 R C 1.965 178.317 176.300 0.088 0.000 1.123 157 R CA 1.507 57.739 56.100 0.220 0.000 0.975 157 R CB -1.198 29.243 30.300 0.236 0.000 0.866 157 R HN 0.300 nan 8.270 nan 0.000 0.446 158 L N 0.261 121.528 121.223 0.074 0.000 2.046 158 L HA -0.134 4.217 4.340 0.018 0.000 0.208 158 L C 2.845 179.726 176.870 0.017 0.000 1.077 158 L CA 1.658 56.510 54.840 0.021 0.000 0.747 158 L CB -0.542 41.529 42.059 0.020 0.000 0.896 158 L HN 0.302 nan 8.230 nan 0.000 0.432 159 Q N -0.040 119.787 119.800 0.045 0.000 2.096 159 Q HA -0.196 4.154 4.340 0.018 0.000 0.204 159 Q C 2.351 178.381 176.000 0.050 0.000 0.982 159 Q CA 1.571 57.398 55.803 0.039 0.000 0.850 159 Q CB 0.041 28.809 28.738 0.049 0.000 0.901 159 Q HN 0.186 nan 8.270 nan 0.000 0.422 160 R N 0.335 120.890 120.500 0.090 0.000 2.092 160 R HA -0.082 4.269 4.340 0.018 0.000 0.231 160 R C 2.111 178.492 176.300 0.135 0.000 1.119 160 R CA 1.529 57.702 56.100 0.122 0.000 0.970 160 R CB -0.445 29.939 30.300 0.139 0.000 0.864 160 R HN 0.536 nan 8.270 nan 0.000 0.440 161 E N 0.390 120.622 120.200 0.052 0.000 2.077 161 E HA -0.150 4.211 4.350 0.018 0.000 0.193 161 E C 1.966 178.492 176.600 -0.122 0.000 0.989 161 E CA 1.474 57.872 56.400 -0.004 0.000 0.800 161 E CB -0.107 29.502 29.700 -0.152 0.000 0.746 161 E HN 0.190 nan 8.360 nan 0.000 0.452 162 S N 0.776 116.417 115.700 -0.098 0.000 2.348 162 S HA -0.128 4.352 4.470 0.018 0.000 0.221 162 S C 2.091 176.618 174.600 -0.123 0.000 1.033 162 S CA 0.790 58.910 58.200 -0.133 0.000 1.010 162 S CB -0.234 62.922 63.200 -0.073 0.000 0.891 162 S HN 0.160 nan 8.310 nan 0.000 0.442 163 L N 1.070 122.266 121.223 -0.046 0.000 2.012 163 L HA -0.101 4.250 4.340 0.018 0.000 0.210 163 L C 2.880 179.746 176.870 -0.007 0.000 1.073 163 L CA 1.607 56.437 54.840 -0.016 0.000 0.748 163 L CB -0.635 41.437 42.059 0.023 0.000 0.891 163 L HN 0.332 nan 8.230 nan 0.000 0.431 164 S N -0.346 115.380 115.700 0.044 0.000 2.368 164 S HA -0.183 4.298 4.470 0.018 0.000 0.225 164 S C 1.756 176.330 174.600 -0.042 0.000 1.030 164 S CA 1.484 59.779 58.200 0.157 0.000 0.999 164 S CB -0.397 63.089 63.200 0.476 0.000 0.844 164 S HN 0.412 nan 8.310 nan 0.000 0.459 165 N N 1.292 119.641 118.700 -0.585 0.000 2.223 165 N HA -0.100 4.651 4.740 0.018 0.000 0.185 165 N C 1.535 176.877 175.510 -0.281 0.000 1.016 165 N CA 1.249 53.793 53.050 -0.844 0.000 0.863 165 N CB -0.127 37.715 38.487 -1.076 0.000 0.983 165 N HN 0.515 nan 8.380 nan 0.000 0.429 166 E N -0.639 119.453 120.200 -0.180 0.000 2.112 166 E HA -0.009 4.352 4.350 0.018 0.000 0.190 166 E C 1.650 178.230 176.600 -0.034 0.000 0.979 166 E CA 0.637 56.982 56.400 -0.091 0.000 0.814 166 E CB 0.089 29.744 29.700 -0.075 0.000 0.762 166 E HN 0.365 nan 8.360 nan 0.000 0.460 167 L N 0.782 122.007 121.223 0.002 0.000 2.416 167 L HA 0.063 4.414 4.340 0.018 0.000 0.216 167 L C 0.270 177.194 176.870 0.089 0.000 1.098 167 L CA -0.088 54.774 54.840 0.037 0.000 0.840 167 L CB 0.157 42.240 42.059 0.040 0.000 0.981 167 L HN -0.050 nan 8.230 nan 0.000 0.462 168 D N 0.284 120.780 120.400 0.160 0.000 2.372 168 D HA 0.051 4.701 4.640 0.018 0.000 0.243 168 D C -0.250 176.205 176.300 0.258 0.000 1.121 168 D CA -0.223 53.941 54.000 0.275 0.000 0.898 168 D CB 0.656 41.763 40.800 0.512 0.000 1.202 168 D HN -0.195 nan 8.370 nan 0.000 0.428 169 F N 2.444 122.483 119.950 0.149 0.000 2.623 169 F HA 0.072 4.609 4.527 0.017 0.000 0.386 169 F C -1.742 174.190 175.800 0.219 0.000 1.068 169 F CA -1.145 56.938 58.000 0.140 0.000 1.265 169 F CB 0.277 39.332 39.000 0.091 0.000 1.026 169 F HN 0.166 nan 8.300 nan 0.000 0.568 170 P HA 0.140 nan 4.420 nan 0.000 0.262 170 P C 0.438 177.856 177.300 0.197 0.000 1.182 170 P CA 1.588 64.625 63.100 -0.105 0.000 0.761 170 P CB 0.456 31.986 31.700 -0.284 0.000 0.795 171 G N 2.451 111.398 108.800 0.245 0.000 2.234 171 G HA2 -0.265 3.706 3.960 0.018 0.000 0.235 171 G HA3 -0.265 3.706 3.960 0.018 0.000 0.235 171 G C 1.029 176.144 174.900 0.358 0.000 0.997 171 G CA 0.130 45.397 45.100 0.278 0.000 0.623 171 G HN 0.567 nan 8.290 nan 0.000 0.514 172 W N 1.120 122.616 121.300 0.326 0.000 2.407 172 W HA 0.298 4.968 4.660 0.017 0.000 0.305 172 W C 1.091 177.836 176.519 0.377 0.000 1.196 172 W CA 0.918 58.478 57.345 0.357 0.000 1.311 172 W CB -0.329 29.328 29.460 0.328 0.000 1.135 172 W HN 0.236 nan 8.180 nan 0.000 0.514 173 F N 3.372 123.454 119.950 0.221 0.000 2.612 173 F HA 0.057 4.595 4.527 0.018 0.000 0.389 173 F C -0.418 175.345 175.800 -0.063 0.000 1.055 173 F CA 1.425 59.498 58.000 0.122 0.000 1.232 173 F CB 0.679 39.785 39.000 0.177 0.000 1.044 173 F HN -0.361 nan 8.300 nan 0.000 0.560 174 T N 6.410 120.417 114.554 -0.913 0.000 2.949 174 T HA 0.122 4.482 4.350 0.018 0.000 0.300 174 T C -0.741 173.463 174.700 -0.827 0.000 0.988 174 T CA -0.720 60.914 62.100 -0.777 0.000 0.993 174 T CB 1.066 69.382 68.868 -0.920 0.000 0.984 174 T HN 0.662 nan 8.240 nan 0.000 0.442 175 E N 1.771 121.636 120.200 -0.559 0.000 2.384 175 E HA 0.250 4.610 4.350 0.018 0.000 0.266 175 E C -0.517 176.046 176.600 -0.063 0.000 1.012 175 E CA 0.002 56.278 56.400 -0.207 0.000 0.901 175 E CB 0.456 30.140 29.700 -0.028 0.000 0.967 175 E HN 0.493 nan 8.360 nan 0.000 0.435 176 S N 3.960 119.772 115.700 0.186 0.000 2.235 176 S HA 0.145 4.625 4.470 0.018 0.000 0.152 176 S C 0.357 174.925 174.600 -0.054 0.000 1.649 176 S CA -0.585 57.569 58.200 -0.076 0.000 1.277 176 S CB 0.635 63.653 63.200 -0.303 0.000 1.299 176 S HN 0.458 nan 8.310 nan 0.000 0.388 177 K N 1.817 122.213 120.400 -0.007 0.000 2.057 177 K HA -0.055 4.276 4.320 0.018 0.000 0.207 177 K C -1.099 175.471 176.600 -0.050 0.000 1.049 177 K CA 1.352 57.634 56.287 -0.010 0.000 0.931 177 K CB -0.754 31.735 32.500 -0.020 0.000 0.714 177 K HN 0.315 nan 8.250 nan 0.000 0.440 178 P HA -0.134 nan 4.420 nan 0.000 0.215 178 P C 1.189 178.438 177.300 -0.086 0.000 1.157 178 P CA 1.207 64.262 63.100 -0.075 0.000 0.863 178 P CB 0.069 31.721 31.700 -0.080 0.000 0.787 179 I N -0.840 119.658 120.570 -0.120 0.000 2.202 179 I HA -0.249 3.931 4.170 0.018 0.000 0.242 179 I C 2.755 178.823 176.117 -0.082 0.000 1.091 179 I CA 1.377 62.629 61.300 -0.079 0.000 1.368 179 I CB -0.717 37.277 38.000 -0.009 0.000 1.058 179 I HN -0.040 nan 8.210 nan 0.000 0.410 180 Q N 1.244 120.882 119.800 -0.271 0.000 2.112 180 Q HA -0.236 4.115 4.340 0.018 0.000 0.206 180 Q C 1.761 177.836 176.000 0.124 0.000 0.987 180 Q CA 1.875 57.633 55.803 -0.075 0.000 0.858 180 Q CB 0.001 28.679 28.738 -0.099 0.000 0.905 180 Q HN 0.483 nan 8.270 nan 0.000 0.420 181 N N -0.582 118.153 118.700 0.059 0.000 2.422 181 N HA -0.043 4.707 4.740 0.018 0.000 0.181 181 N C 1.585 177.113 175.510 0.029 0.000 1.080 181 N CA 0.612 53.723 53.050 0.102 0.000 0.893 181 N CB 0.389 38.920 38.487 0.073 0.000 0.973 181 N HN 0.116 nan 8.380 nan 0.000 0.456 182 V N 1.829 121.698 119.914 -0.074 0.000 2.295 182 V HA -0.214 3.917 4.120 0.018 0.000 0.246 182 V C 1.981 177.788 176.094 -0.478 0.000 1.049 182 V CA 1.673 63.810 62.300 -0.271 0.000 1.024 182 V CB -0.377 31.250 31.823 -0.328 0.000 0.648 182 V HN 0.258 nan 8.190 nan 0.000 0.447 183 E N 0.028 120.098 120.200 -0.218 0.000 2.110 183 E HA -0.158 4.203 4.350 0.018 0.000 0.193 183 E C 2.373 179.201 176.600 0.379 0.000 0.988 183 E CA 1.432 57.892 56.400 0.099 0.000 0.804 183 E CB -0.223 29.732 29.700 0.426 0.000 0.745 183 E HN 0.529 nan 8.360 nan 0.000 0.458 184 S N 0.388 116.329 115.700 0.402 0.000 2.365 184 S HA -0.184 4.297 4.470 0.018 0.000 0.225 184 S C 2.124 177.019 174.600 0.490 0.000 1.039 184 S CA 1.226 59.688 58.200 0.437 0.000 1.033 184 S CB -0.728 62.740 63.200 0.445 0.000 0.887 184 S HN 0.519 nan 8.310 nan 0.000 0.447 185 G N 1.008 110.019 108.800 0.353 0.000 2.422 185 G HA2 -0.161 3.810 3.960 0.018 0.000 0.218 185 G HA3 -0.161 3.810 3.960 0.018 0.000 0.218 185 G C 1.086 176.369 174.900 0.638 0.000 1.146 185 G CA 0.598 45.949 45.100 0.419 0.000 0.769 185 G HN 0.399 nan 8.290 nan 0.000 0.547 186 F N 1.064 121.267 119.950 0.422 0.000 2.126 186 F HA 0.026 4.564 4.527 0.020 0.000 0.299 186 F C 2.667 178.735 175.800 0.446 0.000 1.096 186 F CA 0.013 58.264 58.000 0.418 0.000 1.255 186 F CB -0.879 38.387 39.000 0.444 0.000 0.997 186 F HN 0.103 nan 8.300 nan 0.000 0.479 187 I N -1.332 119.608 120.570 0.615 0.000 2.179 187 I HA -0.332 3.849 4.170 0.018 0.000 0.242 187 I C 2.368 178.578 176.117 0.155 0.000 1.088 187 I CA 1.345 62.851 61.300 0.343 0.000 1.357 187 I CB -0.659 37.243 38.000 -0.163 0.000 1.051 187 I HN -0.058 nan 8.210 nan 0.000 0.409 188 F N 0.902 121.003 119.950 0.251 0.000 2.161 188 F HA -0.235 4.301 4.527 0.016 0.000 0.300 188 F C 2.589 178.639 175.800 0.416 0.000 1.089 188 F CA 1.442 59.620 58.000 0.297 0.000 1.282 188 F CB -0.661 38.560 39.000 0.369 0.000 1.010 188 F HN 0.014 nan 8.300 nan 0.000 0.485 189 A N -0.570 122.630 122.820 0.634 0.000 1.930 189 A HA -0.118 4.212 4.320 0.018 0.000 0.217 189 A C 2.051 179.694 177.584 0.099 0.000 1.175 189 A CA 1.497 53.663 52.037 0.214 0.000 0.627 189 A CB -0.824 18.353 19.000 0.295 0.000 0.815 189 A HN 0.350 nan 8.150 nan 0.000 0.443 190 L N -0.420 120.905 121.223 0.171 0.000 2.145 190 L HA 0.062 4.412 4.340 0.018 0.000 0.201 190 L C 1.685 178.699 176.870 0.241 0.000 1.075 190 L CA 1.921 56.819 54.840 0.097 0.000 0.773 190 L CB 0.352 42.285 42.059 -0.210 0.000 0.936 190 L HN 0.356 nan 8.230 nan 0.000 0.451 191 V N -3.213 116.828 119.914 0.212 0.000 3.159 191 V HA 0.400 4.530 4.120 0.018 0.000 0.333 191 V C 0.562 176.780 176.094 0.206 0.000 1.424 191 V CA -0.001 62.502 62.300 0.339 0.000 1.125 191 V CB -0.814 31.221 31.823 0.353 0.000 1.075 191 V HN 0.332 nan 8.190 nan 0.000 0.482 192 S N -0.028 115.737 115.700 0.109 0.000 2.593 192 S HA 0.315 4.795 4.470 0.018 0.000 0.269 192 S C -0.023 174.565 174.600 -0.020 0.000 1.334 192 S CA -0.079 58.124 58.200 0.005 0.000 1.015 192 S CB 1.264 64.574 63.200 0.183 0.000 0.912 192 S HN 0.448 nan 8.310 nan 0.000 0.541 193 D N 1.596 121.903 120.400 -0.155 0.000 2.453 193 D HA 0.181 4.831 4.640 0.018 0.000 0.223 193 D C 0.635 176.832 176.300 -0.171 0.000 1.183 193 D CA -0.912 52.892 54.000 -0.327 0.000 0.933 193 D CB -0.423 40.233 40.800 -0.240 0.000 1.038 193 D HN 0.527 nan 8.370 nan 0.000 0.513 194 F N 1.824 121.841 119.950 0.111 0.000 2.699 194 F HA 0.111 4.649 4.527 0.018 0.000 0.298 194 F C 1.179 177.009 175.800 0.050 0.000 1.154 194 F CA -0.077 57.949 58.000 0.043 0.000 1.457 194 F CB -1.163 37.809 39.000 -0.046 0.000 1.106 194 F HN 0.193 nan 8.300 nan 0.000 0.585 195 N N 0.318 119.133 118.700 0.192 0.000 2.467 195 N HA 0.137 4.887 4.740 0.018 0.000 0.184 195 N C 0.028 175.593 175.510 0.091 0.000 1.106 195 N CA -0.066 53.100 53.050 0.193 0.000 0.892 195 N CB 0.124 38.704 38.487 0.155 0.000 0.969 195 N HN 0.254 nan 8.380 nan 0.000 0.454 196 L N 1.417 122.668 121.223 0.048 0.000 2.350 196 L HA 0.259 4.609 4.340 0.018 0.000 0.275 196 L C -1.093 175.805 176.870 0.047 0.000 1.099 196 L CA -1.728 53.122 54.840 0.015 0.000 0.808 196 L CB 0.868 42.907 42.059 -0.033 0.000 1.149 196 L HN -0.098 nan 8.230 nan 0.000 0.442 197 P HA -0.164 nan 4.420 nan 0.000 0.218 197 P C 0.294 177.623 177.300 0.049 0.000 1.148 197 P CA 1.192 64.318 63.100 0.043 0.000 0.822 197 P CB 0.041 31.757 31.700 0.027 0.000 0.784 198 D N -1.397 119.027 120.400 0.040 0.000 2.525 198 D HA -0.032 4.619 4.640 0.018 0.000 0.229 198 D C 1.209 177.550 176.300 0.068 0.000 1.202 198 D CA -0.496 53.532 54.000 0.046 0.000 0.828 198 D CB -1.388 39.427 40.800 0.024 0.000 1.008 198 D HN 0.131 nan 8.370 nan 0.000 0.493 199 N N 1.327 120.083 118.700 0.092 0.000 2.069 199 N HA -0.204 4.547 4.740 0.018 0.000 0.191 199 N C 0.607 176.243 175.510 0.210 0.000 1.031 199 N CA 1.274 54.405 53.050 0.135 0.000 0.852 199 N CB 0.152 38.736 38.487 0.161 0.000 1.018 199 N HN 0.013 nan 8.380 nan 0.000 0.423 200 D N 0.595 121.119 120.400 0.208 0.000 2.117 200 D HA -0.179 4.471 4.640 0.018 0.000 0.197 200 D C 1.857 178.311 176.300 0.256 0.000 0.987 200 D CA 1.353 55.532 54.000 0.300 0.000 0.829 200 D CB -0.216 40.712 40.800 0.213 0.000 0.961 200 D HN 0.719 nan 8.370 nan 0.000 0.460 201 E N -0.266 120.020 120.200 0.144 0.000 2.230 201 E HA -0.082 4.278 4.350 0.018 0.000 0.192 201 E C 0.693 177.330 176.600 0.061 0.000 0.987 201 E CA 0.538 56.992 56.400 0.090 0.000 0.841 201 E CB -0.015 29.723 29.700 0.063 0.000 0.783 201 E HN -0.014 nan 8.360 nan 0.000 0.481 202 N N 1.214 119.938 118.700 0.040 0.000 2.687 202 N HA 0.179 4.929 4.740 0.018 0.000 0.275 202 N C -2.804 172.649 175.510 -0.094 0.000 1.789 202 N CA -2.099 50.923 53.050 -0.047 0.000 0.806 202 N CB 0.971 39.441 38.487 -0.027 0.000 1.256 202 N HN -0.064 nan 8.380 nan 0.000 0.500 203 P HA 0.140 nan 4.420 nan 0.000 0.271 203 P C -0.723 176.600 177.300 0.038 0.000 1.216 203 P CA 0.018 63.166 63.100 0.081 0.000 0.776 203 P CB 1.264 33.182 31.700 0.364 0.000 0.881 204 L N 3.008 124.247 121.223 0.027 0.000 2.349 204 L HA 0.340 4.690 4.340 0.018 0.000 0.278 204 L C 0.194 176.911 176.870 -0.256 0.000 0.996 204 L CA -1.376 53.428 54.840 -0.061 0.000 0.825 204 L CB 2.120 44.172 42.059 -0.011 0.000 1.243 204 L HN 0.088 nan 8.230 nan 0.000 0.412 205 V N 3.663 123.137 119.914 -0.733 0.000 2.529 205 V HA 0.095 4.226 4.120 0.018 0.000 0.292 205 V C 0.765 176.399 176.094 -0.768 0.000 1.028 205 V CA -0.128 61.588 62.300 -0.973 0.000 1.074 205 V CB 0.698 31.387 31.823 -1.889 0.000 0.958 205 V HN 0.666 nan 8.190 nan 0.000 0.481 206 R N 4.074 124.182 120.500 -0.654 0.000 2.242 206 R HA 0.298 4.648 4.340 0.018 0.000 0.334 206 R C 1.011 177.099 176.300 -0.353 0.000 1.071 206 R CA -0.233 55.369 56.100 -0.830 0.000 0.922 206 R CB 0.464 29.973 30.300 -1.318 0.000 1.023 206 R HN 0.675 nan 8.270 nan 0.000 0.458 207 I N 2.525 122.956 120.570 -0.232 0.000 2.286 207 I HA -0.333 3.848 4.170 0.018 0.000 0.248 207 I C 1.829 178.040 176.117 0.155 0.000 1.115 207 I CA 1.354 62.731 61.300 0.129 0.000 1.392 207 I CB -0.189 37.908 38.000 0.162 0.000 1.065 207 I HN 0.672 nan 8.210 nan 0.000 0.418 208 D N 0.247 120.664 120.400 0.029 0.000 2.144 208 D HA -0.249 4.402 4.640 0.018 0.000 0.199 208 D C 1.864 178.378 176.300 0.355 0.000 0.984 208 D CA 1.206 55.297 54.000 0.151 0.000 0.834 208 D CB -0.819 40.043 40.800 0.103 0.000 0.955 208 D HN 0.323 nan 8.370 nan 0.000 0.465 209 W N 0.471 121.831 121.300 0.099 0.000 2.335 209 W HA -0.037 4.635 4.660 0.020 0.000 0.311 209 W C 2.223 178.911 176.519 0.283 0.000 1.213 209 W CA -0.238 57.169 57.345 0.103 0.000 1.274 209 W CB -1.619 27.845 29.460 0.006 0.000 1.148 209 W HN 0.138 nan 8.180 nan 0.000 0.498 210 W N 1.514 123.009 121.300 0.326 0.000 2.355 210 W HA -0.195 4.475 4.660 0.017 0.000 0.309 210 W C 2.414 179.099 176.519 0.276 0.000 1.206 210 W CA 2.207 59.713 57.345 0.269 0.000 1.284 210 W CB -0.870 28.648 29.460 0.097 0.000 1.145 210 W HN -0.110 nan 8.180 nan 0.000 0.502 211 K N -1.254 119.327 120.400 0.301 0.000 2.057 211 K HA -0.282 4.049 4.320 0.018 0.000 0.207 211 K C 2.249 178.982 176.600 0.223 0.000 1.049 211 K CA 1.788 58.220 56.287 0.242 0.000 0.931 211 K CB -0.865 31.738 32.500 0.172 0.000 0.714 211 K HN 0.173 nan 8.250 nan 0.000 0.440 212 Y N 0.038 120.440 120.300 0.169 0.000 2.114 212 Y HA -0.273 4.288 4.550 0.017 0.000 0.284 212 Y C 2.078 178.039 175.900 0.101 0.000 1.143 212 Y CA 2.013 60.178 58.100 0.109 0.000 1.135 212 Y CB -0.606 37.928 38.460 0.123 0.000 0.980 212 Y HN 0.307 nan 8.280 nan 0.000 0.499 213 W N 0.174 121.629 121.300 0.259 0.000 2.335 213 W HA -0.277 4.393 4.660 0.018 0.000 0.311 213 W C 1.741 178.303 176.519 0.071 0.000 1.213 213 W CA 2.018 59.445 57.345 0.135 0.000 1.274 213 W CB -1.332 28.231 29.460 0.172 0.000 1.148 213 W HN 0.106 nan 8.180 nan 0.000 0.498 214 F N 0.720 120.412 119.950 -0.430 0.000 2.163 214 F HA -0.109 4.428 4.527 0.017 0.000 0.297 214 F C 2.660 177.784 175.800 -1.126 0.000 1.094 214 F CA 2.233 59.690 58.000 -0.904 0.000 1.290 214 F CB -1.197 37.015 39.000 -1.313 0.000 1.017 214 F HN -0.241 nan 8.300 nan 0.000 0.483 215 T N -0.382 113.730 114.554 -0.736 0.000 2.812 215 T HA -0.110 4.251 4.350 0.018 0.000 0.264 215 T C 1.640 176.034 174.700 -0.510 0.000 1.042 215 T CA 1.366 62.898 62.100 -0.947 0.000 1.140 215 T CB -0.168 68.490 68.868 -0.351 0.000 0.870 215 T HN 0.092 nan 8.240 nan 0.000 0.445 216 N N 0.652 119.140 118.700 -0.353 0.000 2.392 216 N HA 0.055 4.806 4.740 0.018 0.000 0.177 216 N C 0.099 175.545 175.510 -0.107 0.000 1.066 216 N CA 0.143 53.025 53.050 -0.280 0.000 0.895 216 N CB 0.095 38.268 38.487 -0.524 0.000 0.988 216 N HN 0.482 nan 8.380 nan 0.000 0.457 217 E N 0.157 120.308 120.200 -0.082 0.000 2.269 217 E HA -0.188 4.172 4.350 0.018 0.000 0.223 217 E C -0.631 175.986 176.600 0.028 0.000 1.244 217 E CA 0.368 56.773 56.400 0.007 0.000 0.713 217 E CB -1.170 28.555 29.700 0.043 0.000 1.178 217 E HN 0.130 nan 8.360 nan 0.000 0.370 218 S N -1.121 114.559 115.700 -0.032 0.000 2.776 218 S HA 0.720 5.201 4.470 0.018 0.000 0.292 218 S C -1.402 173.037 174.600 -0.267 0.000 1.187 218 S CA -0.870 57.253 58.200 -0.127 0.000 0.834 218 S CB 0.918 64.221 63.200 0.172 0.000 1.199 218 S HN 0.154 nan 8.310 nan 0.000 0.514 219 F N 2.464 122.476 119.950 0.103 0.000 2.404 219 F HA 0.453 4.990 4.527 0.017 0.000 0.339 219 F C -1.654 173.776 175.800 -0.617 0.000 1.105 219 F CA -2.126 55.618 58.000 -0.427 0.000 1.087 219 F CB 1.120 39.817 39.000 -0.505 0.000 1.143 219 F HN 0.279 nan 8.300 nan 0.000 0.491 220 P HA 0.007 nan 4.420 nan 0.000 0.246 220 P C 0.531 177.516 177.300 -0.526 0.000 1.686 220 P CA 0.246 62.678 63.100 -1.114 0.000 0.867 220 P CB -0.534 30.679 31.700 -0.812 0.000 1.733 221 Y N 0.522 120.694 120.300 -0.213 0.000 2.193 221 Y HA -0.240 4.320 4.550 0.016 0.000 0.285 221 Y C 2.489 178.424 175.900 0.057 0.000 1.166 221 Y CA 1.716 59.824 58.100 0.013 0.000 1.181 221 Y CB -1.080 37.419 38.460 0.064 0.000 0.976 221 Y HN 0.301 nan 8.280 nan 0.000 0.520 222 H N -1.011 118.141 119.070 0.138 0.000 2.521 222 H HA 0.010 4.577 4.556 0.018 0.000 0.286 222 H C 1.707 177.131 175.328 0.161 0.000 1.034 222 H CA 0.922 57.061 56.048 0.152 0.000 1.278 222 H CB -0.369 29.487 29.762 0.157 0.000 1.386 222 H HN 0.346 nan 8.280 nan 0.000 0.567 223 L N -0.660 120.705 121.223 0.237 0.000 2.653 223 L HA 0.223 4.574 4.340 0.018 0.000 0.231 223 L C 1.337 178.503 176.870 0.494 0.000 1.153 223 L CA 0.424 55.477 54.840 0.356 0.000 0.933 223 L CB 0.367 42.692 42.059 0.443 0.000 1.175 223 L HN 0.374 nan 8.230 nan 0.000 0.473 224 G N -0.784 108.225 108.800 0.349 0.000 2.175 224 G HA2 -0.322 3.649 3.960 0.018 0.000 0.244 224 G HA3 -0.322 3.649 3.960 0.018 0.000 0.244 224 G C 0.013 175.044 174.900 0.218 0.000 0.982 224 G CA -0.172 45.148 45.100 0.367 0.000 0.641 224 G HN 0.381 nan 8.290 nan 0.000 0.527 225 W N 2.836 123.853 121.300 -0.472 0.000 2.170 225 W HA 0.538 5.206 4.660 0.014 0.000 0.342 225 W C 0.733 176.908 176.519 -0.575 0.000 1.294 225 W CA 1.124 57.786 57.345 -1.139 0.000 1.246 225 W CB 0.349 28.773 29.460 -1.727 0.000 1.156 225 W HN 0.590 nan 8.180 nan 0.000 0.572 226 H N 2.088 120.245 119.070 -1.521 0.000 3.008 226 H HA 0.583 5.149 4.556 0.016 0.000 0.354 226 H C -2.827 170.986 175.328 -2.525 0.000 1.252 226 H CA -2.911 52.042 56.048 -1.824 0.000 1.117 226 H CB 0.718 29.766 29.762 -1.190 0.000 1.857 226 H HN 0.067 nan 8.280 nan 0.000 0.547 227 P HA 0.071 nan 4.420 nan 0.000 0.262 227 P C -2.478 174.383 177.300 -0.731 0.000 1.182 227 P CA -0.591 61.915 63.100 -0.990 0.000 0.761 227 P CB -0.148 31.257 31.700 -0.492 0.000 0.795 228 P HA -0.017 nan 4.420 nan 0.000 0.262 228 P C -0.267 176.838 177.300 -0.325 0.000 1.182 228 P CA 0.792 63.631 63.100 -0.435 0.000 0.761 228 P CB 0.382 31.938 31.700 -0.241 0.000 0.795 229 S N 2.989 118.510 115.700 -0.299 0.000 2.647 229 S HA 0.570 5.050 4.470 0.018 0.000 0.300 229 S C -2.394 172.130 174.600 -0.126 0.000 1.129 229 S CA -1.368 56.733 58.200 -0.166 0.000 1.029 229 S CB 0.213 63.371 63.200 -0.070 0.000 1.007 229 S HN 0.239 nan 8.310 nan 0.000 0.484 230 P HA 0.375 nan 4.420 nan 0.000 0.272 230 P C -0.360 176.875 177.300 -0.108 0.000 1.240 230 P CA -0.536 62.511 63.100 -0.090 0.000 0.791 230 P CB 0.202 31.866 31.700 -0.060 0.000 0.978 231 A N 2.312 125.074 122.820 -0.097 0.000 2.565 231 A HA 0.049 4.379 4.320 0.018 0.000 0.237 231 A C 0.757 178.290 177.584 -0.085 0.000 1.053 231 A CA -0.102 51.877 52.037 -0.096 0.000 0.755 231 A CB -0.208 18.749 19.000 -0.072 0.000 0.980 231 A HN 0.402 nan 8.150 nan 0.000 0.506 232 R N 1.873 122.308 120.500 -0.108 0.000 2.623 232 R HA 0.179 4.529 4.340 0.018 0.000 0.271 232 R C 0.066 176.359 176.300 -0.012 0.000 1.043 232 R CA 0.204 56.237 56.100 -0.112 0.000 1.083 232 R CB 0.272 30.470 30.300 -0.170 0.000 0.974 232 R HN 0.776 nan 8.270 nan 0.000 0.436 233 E N 1.259 121.491 120.200 0.054 0.000 2.264 233 E HA 0.112 4.472 4.350 0.018 0.000 0.260 233 E C 1.137 177.841 176.600 0.173 0.000 0.961 233 E CA -0.914 55.543 56.400 0.095 0.000 0.834 233 E CB 1.302 31.050 29.700 0.081 0.000 1.230 233 E HN 0.273 nan 8.360 nan 0.000 0.412 234 I N 1.465 122.125 120.570 0.150 0.000 2.286 234 I HA -0.244 3.936 4.170 0.018 0.000 0.248 234 I C 2.076 178.298 176.117 0.175 0.000 1.115 234 I CA 1.612 63.018 61.300 0.177 0.000 1.392 234 I CB -0.163 37.917 38.000 0.132 0.000 1.065 234 I HN 0.538 nan 8.210 nan 0.000 0.418 235 E N 0.175 120.463 120.200 0.145 0.000 2.097 235 E HA -0.325 4.036 4.350 0.018 0.000 0.196 235 E C 2.268 178.956 176.600 0.147 0.000 1.000 235 E CA 1.739 58.209 56.400 0.117 0.000 0.804 235 E CB -0.595 29.162 29.700 0.095 0.000 0.740 235 E HN 0.536 nan 8.360 nan 0.000 0.454 236 F N 1.036 121.034 119.950 0.080 0.000 2.095 236 F HA -0.229 4.309 4.527 0.018 0.000 0.298 236 F C 2.297 178.170 175.800 0.122 0.000 1.104 236 F CA 1.573 59.633 58.000 0.101 0.000 1.232 236 F CB -0.430 38.642 39.000 0.121 0.000 0.987 236 F HN -0.132 nan 8.300 nan 0.000 0.475 237 V N 0.337 120.508 119.914 0.428 0.000 2.261 237 V HA -0.327 3.804 4.120 0.018 0.000 0.246 237 V C 2.640 178.801 176.094 0.111 0.000 1.047 237 V CA 2.502 65.017 62.300 0.359 0.000 1.015 237 V CB -1.347 30.747 31.823 0.452 0.000 0.642 237 V HN 0.642 nan 8.190 nan 0.000 0.446 238 T N -3.115 111.481 114.554 0.069 0.000 2.904 238 T HA -0.159 4.201 4.350 0.018 0.000 0.267 238 T C 2.048 176.695 174.700 -0.089 0.000 1.059 238 T CA 1.561 63.656 62.100 -0.009 0.000 1.137 238 T CB -0.334 68.537 68.868 0.004 0.000 0.879 238 T HN 0.363 nan 8.240 nan 0.000 0.467 239 S N 1.523 117.153 115.700 -0.116 0.000 2.359 239 S HA -0.023 4.457 4.470 0.018 0.000 0.224 239 S C 2.483 176.865 174.600 -0.362 0.000 1.035 239 S CA 1.406 59.482 58.200 -0.207 0.000 1.018 239 S CB -1.016 62.069 63.200 -0.192 0.000 0.876 239 S HN 0.755 nan 8.310 nan 0.000 0.448 240 A N 0.529 123.105 122.820 -0.407 0.000 1.902 240 A HA -0.065 4.265 4.320 0.018 0.000 0.217 240 A C 2.427 179.743 177.584 -0.447 0.000 1.181 240 A CA 2.215 53.932 52.037 -0.534 0.000 0.623 240 A CB -1.462 17.367 19.000 -0.286 0.000 0.818 240 A HN 0.628 nan 8.150 nan 0.000 0.443 241 S N -0.623 114.954 115.700 -0.205 0.000 2.353 241 S HA -0.185 4.295 4.470 0.018 0.000 0.222 241 S C 2.361 176.852 174.600 -0.180 0.000 1.035 241 S CA 2.175 60.303 58.200 -0.120 0.000 1.025 241 S CB -0.538 62.623 63.200 -0.065 0.000 0.902 241 S HN 0.647 nan 8.310 nan 0.000 0.440 242 S N 0.589 116.162 115.700 -0.211 0.000 2.368 242 S HA -0.007 4.473 4.470 0.018 0.000 0.225 242 S C 2.088 176.520 174.600 -0.279 0.000 1.030 242 S CA 1.474 59.555 58.200 -0.199 0.000 0.999 242 S CB -0.827 62.273 63.200 -0.168 0.000 0.844 242 S HN 0.713 nan 8.310 nan 0.000 0.459 243 A N 0.799 123.325 122.820 -0.489 0.000 1.902 243 A HA 0.010 4.341 4.320 0.018 0.000 0.217 243 A C 2.332 179.601 177.584 -0.525 0.000 1.181 243 A CA 1.692 53.326 52.037 -0.671 0.000 0.623 243 A CB -1.055 17.115 19.000 -1.384 0.000 0.818 243 A HN 0.446 nan 8.150 nan 0.000 0.443 244 V N 0.204 119.835 119.914 -0.472 0.000 2.255 244 V HA -0.284 3.847 4.120 0.018 0.000 0.247 244 V C 2.508 178.571 176.094 -0.051 0.000 1.051 244 V CA 2.164 64.391 62.300 -0.122 0.000 1.018 244 V CB -0.722 31.119 31.823 0.031 0.000 0.641 244 V HN 0.592 nan 8.190 nan 0.000 0.445 245 L N -0.219 120.959 121.223 -0.075 0.000 2.291 245 L HA -0.005 4.346 4.340 0.018 0.000 0.214 245 L C 2.446 179.285 176.870 -0.051 0.000 1.120 245 L CA 1.008 55.824 54.840 -0.041 0.000 0.799 245 L CB -0.596 41.438 42.059 -0.042 0.000 0.925 245 L HN 0.358 nan 8.230 nan 0.000 0.446 246 A N 0.201 122.970 122.820 -0.086 0.000 2.123 246 A HA 0.291 4.621 4.320 0.018 0.000 0.214 246 A C 1.359 178.918 177.584 -0.042 0.000 1.152 246 A CA 0.492 52.486 52.037 -0.071 0.000 0.728 246 A CB -0.284 18.655 19.000 -0.101 0.000 0.814 246 A HN 0.263 nan 8.150 nan 0.000 0.464 247 A N 0.214 123.018 122.820 -0.027 0.000 2.440 247 A HA 0.476 4.806 4.320 0.018 0.000 0.251 247 A C 0.674 178.270 177.584 0.021 0.000 1.089 247 A CA 0.149 52.195 52.037 0.015 0.000 0.779 247 A CB -0.036 19.000 19.000 0.061 0.000 1.022 247 A HN 0.373 nan 8.150 nan 0.000 0.492 248 S N 1.333 117.048 115.700 0.024 0.000 2.549 248 S HA 0.294 4.774 4.470 0.018 0.000 0.283 248 S C 0.045 174.661 174.600 0.027 0.000 1.320 248 S CA -0.432 57.779 58.200 0.019 0.000 1.058 248 S CB -0.085 63.125 63.200 0.016 0.000 0.882 248 S HN 0.646 nan 8.310 nan 0.000 0.498 249 V N 5.808 125.734 119.914 0.020 0.000 2.406 249 V HA 0.252 4.383 4.120 0.018 0.000 0.272 249 V C 1.337 177.441 176.094 0.017 0.000 1.043 249 V CA 0.098 62.411 62.300 0.021 0.000 0.915 249 V CB 0.824 32.655 31.823 0.014 0.000 0.988 249 V HN 1.100 nan 8.190 nan 0.000 0.466 250 T N -0.369 114.197 114.554 0.020 0.000 3.001 250 T HA 0.174 4.534 4.350 0.018 0.000 0.251 250 T C 0.651 175.358 174.700 0.012 0.000 1.040 250 T CA 0.220 62.330 62.100 0.016 0.000 0.985 250 T CB 0.435 69.315 68.868 0.020 0.000 1.011 250 T HN 0.532 nan 8.240 nan 0.000 0.509 251 S N 1.145 116.852 115.700 0.012 0.000 2.736 251 S HA 0.523 5.004 4.470 0.018 0.000 0.285 251 S C -1.115 173.488 174.600 0.005 0.000 1.163 251 S CA -0.463 57.741 58.200 0.007 0.000 1.025 251 S CB 1.297 64.502 63.200 0.008 0.000 1.030 251 S HN 0.275 nan 8.310 nan 0.000 0.486 252 T N 6.834 121.388 114.554 -0.000 0.000 2.756 252 T HA 0.546 4.907 4.350 0.018 0.000 0.290 252 T C -2.458 172.236 174.700 -0.010 0.000 0.985 252 T CA -0.869 61.228 62.100 -0.005 0.000 0.955 252 T CB 1.077 69.941 68.868 -0.007 0.000 0.930 252 T HN 0.482 nan 8.240 nan 0.000 0.451 253 P HA 0.391 nan 4.420 nan 0.000 0.274 253 P C -0.258 177.024 177.300 -0.031 0.000 1.237 253 P CA -0.550 62.538 63.100 -0.021 0.000 0.793 253 P CB 0.561 32.247 31.700 -0.023 0.000 0.977 254 S N 0.036 115.716 115.700 -0.035 0.000 2.624 254 S HA 0.253 4.733 4.470 0.018 0.000 0.263 254 S C 0.349 174.912 174.600 -0.062 0.000 1.287 254 S CA -0.117 58.059 58.200 -0.042 0.000 0.990 254 S CB 0.061 63.239 63.200 -0.036 0.000 0.950 254 S HN 0.544 nan 8.310 nan 0.000 0.561 255 S N -0.676 114.983 115.700 -0.068 0.000 3.586 255 S HA -0.139 4.342 4.470 0.018 0.000 0.309 255 S C 0.001 174.519 174.600 -0.135 0.000 1.195 255 S CA 0.215 58.356 58.200 -0.099 0.000 0.895 255 S CB -1.971 61.161 63.200 -0.115 0.000 0.983 255 S HN 0.557 nan 8.310 nan 0.000 0.563 256 L N 2.406 123.571 121.223 -0.097 0.000 2.439 256 L HA 0.331 4.682 4.340 0.018 0.000 0.269 256 L C -1.000 175.828 176.870 -0.071 0.000 1.179 256 L CA -1.641 53.142 54.840 -0.094 0.000 0.828 256 L CB 0.041 42.067 42.059 -0.055 0.000 1.106 256 L HN 0.069 nan 8.230 nan 0.000 0.467 257 P HA 0.008 nan 4.420 nan 0.000 0.273 257 P C -0.527 176.787 177.300 0.024 0.000 1.250 257 P CA -0.519 62.607 63.100 0.042 0.000 0.793 257 P CB 0.729 32.559 31.700 0.217 0.000 1.011 258 S N -0.223 115.493 115.700 0.026 0.000 2.525 258 S HA 0.319 4.800 4.470 0.018 0.000 0.285 258 S C 1.343 175.945 174.600 0.003 0.000 1.283 258 S CA 0.770 58.975 58.200 0.008 0.000 1.072 258 S CB -1.602 61.602 63.200 0.007 0.000 0.867 258 S HN 0.929 nan 8.310 nan 0.000 0.492 259 G N 3.470 112.267 108.800 -0.005 0.000 2.148 259 G HA2 -0.261 3.710 3.960 0.018 0.000 0.254 259 G HA3 -0.261 3.710 3.960 0.018 0.000 0.254 259 G C 1.008 175.901 174.900 -0.012 0.000 0.981 259 G CA 0.499 45.593 45.100 -0.010 0.000 0.670 259 G HN 1.457 nan 8.290 nan 0.000 0.528 260 A N -0.377 122.437 122.820 -0.010 0.000 1.903 260 A HA 0.161 4.492 4.320 0.018 0.000 0.219 260 A C 1.418 178.992 177.584 -0.017 0.000 1.191 260 A CA 1.489 53.516 52.037 -0.017 0.000 0.638 260 A CB -0.186 18.801 19.000 -0.022 0.000 0.823 260 A HN 0.941 nan 8.150 nan 0.000 0.451 261 I N -0.157 120.405 120.570 -0.014 0.000 2.352 261 I HA 0.497 4.678 4.170 0.018 0.000 0.290 261 I C 0.755 176.864 176.117 -0.014 0.000 1.036 261 I CA 0.594 61.888 61.300 -0.011 0.000 1.336 261 I CB 0.440 38.435 38.000 -0.008 0.000 1.407 261 I HN 0.513 nan 8.210 nan 0.000 0.497 262 G N 6.678 115.469 108.800 -0.015 0.000 2.353 262 G HA2 0.017 3.988 3.960 0.018 0.000 0.424 262 G HA3 0.017 3.988 3.960 0.018 0.000 0.424 262 G C -3.224 171.660 174.900 -0.026 0.000 1.320 262 G CA -1.196 43.892 45.100 -0.021 0.000 0.995 262 G HN 0.326 nan 8.290 nan 0.000 0.580 263 P HA 0.429 nan 4.420 nan 0.000 0.267 263 P C 0.592 177.869 177.300 -0.038 0.000 1.201 263 P CA 0.839 63.915 63.100 -0.040 0.000 0.775 263 P CB 0.734 32.410 31.700 -0.041 0.000 0.854 264 G N 0.214 108.988 108.800 -0.042 0.000 2.454 264 G HA2 0.591 4.561 3.960 0.018 0.000 0.329 264 G HA3 0.591 4.561 3.960 0.018 0.000 0.329 264 G C -0.813 174.059 174.900 -0.047 0.000 1.177 264 G CA -0.582 44.493 45.100 -0.042 0.000 0.951 264 G HN 0.599 nan 8.290 nan 0.000 0.485 265 A N 0.318 123.108 122.820 -0.049 0.000 2.448 265 A HA 0.419 4.749 4.320 0.018 0.000 0.239 265 A C 0.631 178.183 177.584 -0.054 0.000 1.080 265 A CA -0.135 51.871 52.037 -0.052 0.000 0.779 265 A CB 0.201 19.167 19.000 -0.057 0.000 1.026 265 A HN 0.741 nan 8.150 nan 0.000 0.499 266 E N 0.756 120.925 120.200 -0.051 0.000 2.414 266 E HA 0.355 4.716 4.350 0.018 0.000 0.263 266 E C 0.377 176.942 176.600 -0.058 0.000 1.000 266 E CA -0.031 56.339 56.400 -0.050 0.000 0.914 266 E CB 0.478 30.153 29.700 -0.042 0.000 0.948 266 E HN 0.782 nan 8.360 nan 0.000 0.444 267 A N 3.735 126.519 122.820 -0.060 0.000 2.511 267 A HA 0.345 4.675 4.320 0.018 0.000 0.242 267 A C -0.059 177.481 177.584 -0.073 0.000 1.069 267 A CA -0.110 51.883 52.037 -0.074 0.000 0.763 267 A CB 0.198 19.154 19.000 -0.074 0.000 1.001 267 A HN 0.530 nan 8.150 nan 0.000 0.498 268 V N -0.364 119.495 119.914 -0.093 0.000 3.141 268 V HA 0.767 4.898 4.120 0.018 0.000 0.312 268 V C -3.005 173.022 176.094 -0.112 0.000 1.157 268 V CA -2.688 59.559 62.300 -0.088 0.000 1.041 268 V CB 1.206 32.978 31.823 -0.084 0.000 1.071 268 V HN 0.656 nan 8.190 nan 0.000 0.441 269 P HA 0.295 nan 4.420 nan 0.000 0.265 269 P C -0.424 176.787 177.300 -0.149 0.000 1.193 269 P CA 0.143 63.182 63.100 -0.102 0.000 0.765 269 P CB 0.217 31.880 31.700 -0.062 0.000 0.823 270 L N 1.754 122.875 121.223 -0.170 0.000 2.453 270 L HA 0.418 4.768 4.340 0.018 0.000 0.261 270 L C 0.860 177.523 176.870 -0.345 0.000 1.179 270 L CA 0.368 55.032 54.840 -0.293 0.000 0.813 270 L CB 0.509 42.443 42.059 -0.209 0.000 1.110 270 L HN 0.366 nan 8.230 nan 0.000 0.466 271 S N 0.801 116.110 115.700 -0.651 0.000 2.536 271 S HA 0.724 5.205 4.470 0.018 0.000 0.271 271 S C -1.322 172.726 174.600 -0.920 0.000 1.134 271 S CA -0.519 57.368 58.200 -0.522 0.000 0.897 271 S CB 0.781 63.812 63.200 -0.281 0.000 1.094 271 S HN 0.301 nan 8.310 nan 0.000 0.473 272 F N 2.207 122.041 119.950 -0.193 0.000 2.547 272 F HA 0.684 5.220 4.527 0.015 0.000 0.316 272 F C 0.583 176.286 175.800 -0.161 0.000 1.121 272 F CA -0.840 56.977 58.000 -0.305 0.000 0.911 272 F CB 1.679 40.233 39.000 -0.743 0.000 1.179 272 F HN 0.709 nan 8.300 nan 0.000 0.443 273 A N 1.618 124.453 122.820 0.026 0.000 2.540 273 A HA 0.242 4.572 4.320 0.018 0.000 0.239 273 A C 1.202 178.835 177.584 0.081 0.000 1.061 273 A CA 0.111 52.170 52.037 0.036 0.000 0.758 273 A CB 0.120 19.133 19.000 0.020 0.000 0.991 273 A HN 0.886 nan 8.150 nan 0.000 0.502 274 S N 0.659 116.401 115.700 0.070 0.000 2.419 274 S HA -0.145 4.335 4.470 0.018 0.000 0.233 274 S C 2.141 176.783 174.600 0.071 0.000 1.016 274 S CA 1.891 60.139 58.200 0.081 0.000 0.974 274 S CB -0.373 62.862 63.200 0.059 0.000 0.786 274 S HN 1.076 nan 8.310 nan 0.000 0.492 275 T N -0.854 113.732 114.554 0.053 0.000 3.072 275 T HA 0.134 4.495 4.350 0.018 0.000 0.266 275 T C 0.583 175.311 174.700 0.047 0.000 1.127 275 T CA 0.297 62.421 62.100 0.041 0.000 1.107 275 T CB -0.305 68.579 68.868 0.027 0.000 0.910 275 T HN 0.259 nan 8.240 nan 0.000 0.513 276 M N 4.148 123.795 119.600 0.079 0.000 2.105 276 M HA 0.264 4.755 4.480 0.018 0.000 0.350 276 M C -0.158 176.224 176.300 0.137 0.000 1.308 276 M CA -0.460 54.898 55.300 0.097 0.000 1.108 276 M CB 0.839 33.513 32.600 0.123 0.000 1.622 276 M HN 0.331 nan 8.290 nan 0.000 0.468 277 T N 4.190 118.756 114.554 0.019 0.000 2.869 277 T HA 0.556 4.916 4.350 0.018 0.000 0.295 277 T C -2.427 172.176 174.700 -0.160 0.000 0.987 277 T CA -1.448 60.616 62.100 -0.060 0.000 1.109 277 T CB 0.457 69.267 68.868 -0.096 0.000 0.932 277 T HN 0.485 nan 8.240 nan 0.000 0.518 278 P HA 0.247 nan 4.420 nan 0.000 0.272 278 P C -0.506 176.586 177.300 -0.346 0.000 1.223 278 P CA -0.630 62.146 63.100 -0.539 0.000 0.784 278 P CB 0.328 31.523 31.700 -0.842 0.000 0.923 279 F N 0.478 120.303 119.950 -0.209 0.000 2.506 279 F HA 0.084 4.621 4.527 0.017 0.000 0.351 279 F C 1.390 177.017 175.800 -0.289 0.000 1.136 279 F CA -0.011 57.858 58.000 -0.218 0.000 1.298 279 F CB -0.163 38.643 39.000 -0.325 0.000 1.145 279 F HN 0.089 nan 8.300 nan 0.000 0.593 280 L N 3.944 125.109 121.223 -0.097 0.000 2.490 280 L HA 0.004 4.355 4.340 0.018 0.000 0.274 280 L C -0.073 176.662 176.870 -0.226 0.000 1.201 280 L CA -0.009 54.726 54.840 -0.176 0.000 0.869 280 L CB 0.040 41.999 42.059 -0.166 0.000 1.123 280 L HN 0.412 nan 8.230 nan 0.000 0.484 281 L N 3.443 124.616 121.223 -0.084 0.000 2.380 281 L HA 0.311 4.662 4.340 0.018 0.000 0.273 281 L C 0.773 177.739 176.870 0.160 0.000 1.138 281 L CA -0.391 54.447 54.840 -0.002 0.000 0.832 281 L CB 0.932 42.984 42.059 -0.013 0.000 1.124 281 L HN 0.723 nan 8.230 nan 0.000 0.454 282 A N 1.612 124.590 122.820 0.264 0.000 2.540 282 A HA 0.206 4.537 4.320 0.018 0.000 0.239 282 A C 1.040 178.721 177.584 0.162 0.000 1.061 282 A CA 0.280 52.507 52.037 0.318 0.000 0.758 282 A CB 0.004 19.147 19.000 0.239 0.000 0.991 282 A HN 0.877 nan 8.150 nan 0.000 0.502 283 T N 0.330 114.962 114.554 0.130 0.000 3.105 283 T HA 0.093 4.453 4.350 0.018 0.000 0.253 283 T C 0.459 175.185 174.700 0.044 0.000 1.047 283 T CA -0.290 61.853 62.100 0.072 0.000 0.944 283 T CB -0.563 68.341 68.868 0.060 0.000 1.016 283 T HN 0.649 nan 8.240 nan 0.000 0.544 284 N N 2.358 121.083 118.700 0.042 0.000 2.407 284 N HA 0.282 5.032 4.740 0.018 0.000 0.250 284 N C 0.437 175.973 175.510 0.043 0.000 1.236 284 N CA 0.134 53.203 53.050 0.032 0.000 0.879 284 N CB 0.569 39.074 38.487 0.029 0.000 1.088 284 N HN 0.517 nan 8.380 nan 0.000 0.450 285 A N 3.344 126.191 122.820 0.044 0.000 2.507 285 A HA 0.149 4.479 4.320 0.018 0.000 0.235 285 A C -1.840 175.796 177.584 0.087 0.000 1.070 285 A CA -0.831 51.240 52.037 0.057 0.000 0.768 285 A CB -0.338 18.698 19.000 0.060 0.000 1.011 285 A HN 0.463 nan 8.150 nan 0.000 0.502 286 P HA 0.032 nan 4.420 nan 0.000 0.268 286 P C -0.678 176.746 177.300 0.206 0.000 1.204 286 P CA 0.321 63.498 63.100 0.128 0.000 0.768 286 P CB 0.170 31.919 31.700 0.082 0.000 0.842 287 Y N 5.509 125.865 120.300 0.093 0.000 2.497 287 Y HA 0.224 4.784 4.550 0.016 0.000 0.334 287 Y C -0.432 175.578 175.900 0.183 0.000 1.199 287 Y CA 0.230 58.381 58.100 0.086 0.000 1.425 287 Y CB 0.222 38.722 38.460 0.067 0.000 1.291 287 Y HN 0.458 nan 8.280 nan 0.000 0.562 288 Y N 2.642 122.402 120.300 -0.900 0.000 2.571 288 Y HA 0.790 5.350 4.550 0.017 0.000 0.341 288 Y C -1.022 174.275 175.900 -1.004 0.000 1.076 288 Y CA -1.848 55.753 58.100 -0.832 0.000 1.029 288 Y CB 0.401 38.691 38.460 -0.284 0.000 1.308 288 Y HN 0.850 nan 8.280 nan 0.000 0.461 289 A N 2.226 124.707 122.820 -0.565 0.000 2.488 289 A HA 0.358 4.689 4.320 0.018 0.000 0.249 289 A C 0.080 177.507 177.584 -0.261 0.000 1.083 289 A CA -0.128 51.687 52.037 -0.371 0.000 0.768 289 A CB 0.091 18.963 19.000 -0.214 0.000 1.017 289 A HN 0.925 nan 8.150 nan 0.000 0.496 290 Q N 0.281 119.934 119.800 -0.246 0.000 2.113 290 Q HA 0.119 4.469 4.340 0.018 0.000 0.225 290 Q C -0.923 175.024 176.000 -0.088 0.000 0.786 290 Q CA 0.004 55.702 55.803 -0.174 0.000 0.989 290 Q CB 0.905 29.473 28.738 -0.284 0.000 1.174 290 Q HN 0.792 nan 8.270 nan 0.000 0.470 291 D N 2.032 122.391 120.400 -0.069 0.000 2.656 291 D HA 0.175 4.825 4.640 0.018 0.000 0.303 291 D C -2.201 174.078 176.300 -0.035 0.000 1.199 291 D CA -1.269 52.709 54.000 -0.036 0.000 0.797 291 D CB 0.907 41.698 40.800 -0.015 0.000 1.170 291 D HN 0.059 nan 8.370 nan 0.000 0.509 292 P HA 0.350 nan 4.420 nan 0.000 0.280 292 P C -0.041 177.222 177.300 -0.062 0.000 1.272 292 P CA -0.479 62.596 63.100 -0.041 0.000 0.819 292 P CB 0.768 32.452 31.700 -0.027 0.000 1.122 293 T N -1.077 113.458 114.554 -0.032 0.000 2.903 293 T HA 0.321 4.681 4.350 0.018 0.000 0.314 293 T C 0.482 175.150 174.700 -0.054 0.000 1.078 293 T CA -0.559 61.537 62.100 -0.006 0.000 1.114 293 T CB 0.014 68.918 68.868 0.060 0.000 0.987 293 T HN 0.263 nan 8.240 nan 0.000 0.548 294 L N 1.835 122.990 121.223 -0.114 0.000 2.322 294 L HA 0.628 4.978 4.340 0.018 0.000 0.279 294 L C 1.251 178.066 176.870 -0.091 0.000 1.036 294 L CA -1.174 53.517 54.840 -0.248 0.000 0.807 294 L CB 1.110 42.697 42.059 -0.787 0.000 1.226 294 L HN 0.975 nan 8.230 nan 0.000 0.433 295 G N 1.156 109.940 108.800 -0.027 0.000 2.588 295 G HA2 0.334 4.305 3.960 0.018 0.000 0.281 295 G HA3 0.334 4.305 3.960 0.018 0.000 0.281 295 G C -1.695 173.273 174.900 0.115 0.000 1.236 295 G CA -0.922 44.214 45.100 0.060 0.000 0.969 295 G HN 0.493 nan 8.290 nan 0.000 0.504 296 P HA -0.087 nan 4.420 nan 0.000 0.220 296 P C 0.718 178.137 177.300 0.199 0.000 1.148 296 P CA 1.077 64.274 63.100 0.162 0.000 0.803 296 P CB 0.183 31.944 31.700 0.102 0.000 0.782 297 N N -0.698 118.122 118.700 0.199 0.000 2.270 297 N HA 0.040 4.791 4.740 0.018 0.000 0.198 297 N C 0.081 175.779 175.510 0.313 0.000 1.117 297 N CA -0.234 52.970 53.050 0.257 0.000 0.845 297 N CB 0.097 38.731 38.487 0.245 0.000 0.980 297 N HN 0.131 nan 8.380 nan 0.000 0.486 298 D N 0.000 120.544 120.400 0.240 0.000 6.856 298 D HA 0.000 4.651 4.640 0.018 0.000 0.175 298 D CA 0.000 54.115 54.000 0.192 0.000 0.868 298 D CB 0.000 40.866 40.800 0.110 0.000 0.688 298 D HN 0.000 nan 8.370 nan 0.000 0.683