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 2cj2_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 0.000 176.649 176.600 0.082 0.000 1.382 1 E CA 0.000 56.457 56.400 0.094 0.000 0.976 1 E CB 0.000 29.742 29.700 0.070 0.000 0.812 2 P HA -0.159 nan 4.420 nan 0.000 0.216 2 P C 1.159 178.484 177.300 0.042 0.000 1.150 2 P CA 1.555 64.699 63.100 0.074 0.000 0.843 2 P CB 0.199 31.943 31.700 0.073 0.000 0.787 3 G N 0.218 109.036 108.800 0.029 0.000 2.598 3 G HA2 -0.161 3.809 3.960 0.017 0.000 0.215 3 G HA3 -0.161 3.809 3.960 0.017 0.000 0.215 3 G C 1.702 176.600 174.900 -0.003 0.000 1.131 3 G CA 0.861 45.965 45.100 0.006 0.000 0.785 3 G HN 0.444 nan 8.290 nan 0.000 0.539 4 S N -0.077 115.632 115.700 0.015 0.000 2.423 4 S HA 0.190 4.670 4.470 0.017 0.000 0.231 4 S C 2.190 176.785 174.600 -0.008 0.000 1.014 4 S CA 1.274 59.483 58.200 0.015 0.000 0.965 4 S CB -0.493 62.733 63.200 0.043 0.000 0.785 4 S HN 1.488 nan 8.310 nan 0.000 0.495 5 G N 1.166 109.955 108.800 -0.018 0.000 2.168 5 G HA2 -0.298 3.673 3.960 0.017 0.000 0.263 5 G HA3 -0.298 3.673 3.960 0.017 0.000 0.263 5 G C 0.638 175.538 174.900 -0.001 0.000 0.977 5 G CA 0.515 45.597 45.100 -0.029 0.000 0.659 5 G HN 0.587 nan 8.290 nan 0.000 0.533 6 I N 0.743 121.283 120.570 -0.050 0.000 2.208 6 I HA -0.113 4.067 4.170 0.017 0.000 0.245 6 I C 2.833 178.739 176.117 -0.351 0.000 1.097 6 I CA 1.826 63.039 61.300 -0.145 0.000 1.363 6 I CB -0.297 37.612 38.000 -0.151 0.000 1.051 6 I HN 0.302 nan 8.210 nan 0.000 0.413 7 G N -0.854 107.729 108.800 -0.362 0.000 2.650 7 G HA2 -0.190 3.780 3.960 0.017 0.000 0.214 7 G HA3 -0.190 3.780 3.960 0.017 0.000 0.214 7 G C 0.529 175.462 174.900 0.055 0.000 1.136 7 G CA -0.204 44.747 45.100 -0.248 0.000 0.789 7 G HN 0.289 nan 8.290 nan 0.000 0.536 8 Y N 2.255 122.510 120.300 -0.076 0.000 2.497 8 Y HA 0.310 4.870 4.550 0.017 0.000 0.334 8 Y C -1.236 174.575 175.900 -0.149 0.000 1.199 8 Y CA -1.802 56.236 58.100 -0.103 0.000 1.425 8 Y CB 1.520 39.926 38.460 -0.091 0.000 1.291 8 Y HN -0.034 nan 8.280 nan 0.000 0.562 9 P HA 0.062 nan 4.420 nan 0.000 0.258 9 P C -0.209 176.592 177.300 -0.833 0.000 1.416 9 P CA 0.552 62.903 63.100 -1.249 0.000 0.927 9 P CB -0.012 30.854 31.700 -1.391 0.000 1.444 10 Y N 0.003 120.080 120.300 -0.371 0.000 2.347 10 Y HA 0.148 4.707 4.550 0.015 0.000 0.294 10 Y C 1.024 176.780 175.900 -0.239 0.000 1.117 10 Y CA 0.653 58.552 58.100 -0.334 0.000 1.184 10 Y CB 0.088 38.317 38.460 -0.386 0.000 1.047 10 Y HN -0.025 nan 8.280 nan 0.000 0.546 11 D N -0.657 119.739 120.400 -0.007 0.000 2.473 11 D HA 0.172 4.823 4.640 0.017 0.000 0.253 11 D C -0.590 175.717 176.300 0.012 0.000 1.233 11 D CA -0.219 53.767 54.000 -0.022 0.000 0.908 11 D CB 0.430 41.265 40.800 0.059 0.000 1.170 11 D HN -0.052 nan 8.370 nan 0.000 0.558 12 N N 2.665 121.360 118.700 -0.008 0.000 2.322 12 N HA 0.091 4.842 4.740 0.017 0.000 0.194 12 N C -0.688 174.868 175.510 0.078 0.000 1.126 12 N CA 0.088 53.173 53.050 0.057 0.000 0.845 12 N CB 0.053 38.560 38.487 0.033 0.000 0.976 12 N HN 0.380 nan 8.380 nan 0.000 0.475 13 N N -0.677 118.086 118.700 0.105 0.000 2.673 13 N HA 0.040 4.790 4.740 0.017 0.000 0.265 13 N C -0.954 174.717 175.510 0.267 0.000 1.709 13 N CA -0.271 52.875 53.050 0.160 0.000 0.792 13 N CB 0.996 39.569 38.487 0.143 0.000 1.286 13 N HN -0.010 nan 8.380 nan 0.000 0.506 14 T N -1.400 113.289 114.554 0.225 0.000 2.882 14 T HA 0.631 4.992 4.350 0.017 0.000 0.287 14 T C 0.047 174.919 174.700 0.286 0.000 1.014 14 T CA -0.443 61.839 62.100 0.304 0.000 1.049 14 T CB 1.203 70.204 68.868 0.223 0.000 1.001 14 T HN 0.054 nan 8.240 nan 0.000 0.525 15 L N 1.997 123.414 121.223 0.324 0.000 2.354 15 L HA 0.554 4.904 4.340 0.017 0.000 0.264 15 L C -2.247 174.743 176.870 0.199 0.000 1.008 15 L CA -2.855 52.074 54.840 0.149 0.000 0.819 15 L CB 2.729 44.772 42.059 -0.026 0.000 1.339 15 L HN 0.535 nan 8.230 nan 0.000 0.420 16 P HA -0.002 nan 4.420 nan 0.000 0.274 16 P C -1.189 176.049 177.300 -0.103 0.000 1.237 16 P CA -0.236 62.929 63.100 0.107 0.000 0.793 16 P CB 0.501 32.240 31.700 0.065 0.000 0.977 17 Y N 1.965 122.059 120.300 -0.343 0.000 2.526 17 Y HA 0.263 4.824 4.550 0.017 0.000 0.330 17 Y C -0.682 175.058 175.900 -0.267 0.000 1.156 17 Y CA 0.411 58.165 58.100 -0.576 0.000 1.419 17 Y CB 0.308 38.556 38.460 -0.353 0.000 1.250 17 Y HN 0.052 nan 8.280 nan 0.000 0.540 18 V N 6.705 126.105 119.914 -0.857 0.000 2.525 18 V HA 0.586 4.716 4.120 0.017 0.000 0.299 18 V C -0.095 175.419 176.094 -0.966 0.000 1.034 18 V CA -0.962 60.931 62.300 -0.678 0.000 0.863 18 V CB 1.137 32.681 31.823 -0.465 0.000 0.999 18 V HN 1.055 nan 8.190 nan 0.000 0.423 19 A N 7.677 130.044 122.820 -0.755 0.000 2.498 19 A HA 0.538 4.869 4.320 0.017 0.000 0.239 19 A C -2.049 175.245 177.584 -0.482 0.000 1.068 19 A CA -0.753 50.931 52.037 -0.588 0.000 0.766 19 A CB -0.190 18.528 19.000 -0.469 0.000 1.003 19 A HN 0.629 nan 8.150 nan 0.000 0.497 20 P HA 0.220 nan 4.420 nan 0.000 0.271 20 P C 0.337 177.461 177.300 -0.293 0.000 1.216 20 P CA 0.305 63.261 63.100 -0.240 0.000 0.776 20 P CB 0.882 32.518 31.700 -0.107 0.000 0.881 21 G N 2.816 111.488 108.800 -0.213 0.000 2.547 21 G HA2 0.347 4.317 3.960 0.017 0.000 0.291 21 G HA3 0.347 4.317 3.960 0.017 0.000 0.291 21 G C -1.770 173.079 174.900 -0.084 0.000 1.211 21 G CA -1.520 43.475 45.100 -0.175 0.000 0.950 21 G HN 0.241 nan 8.290 nan 0.000 0.504 22 P HA -0.069 nan 4.420 nan 0.000 0.221 22 P C 1.865 179.159 177.300 -0.010 0.000 1.145 22 P CA 1.911 65.007 63.100 -0.007 0.000 0.795 22 P CB 0.189 31.887 31.700 -0.002 0.000 0.775 23 T N -5.929 108.609 114.554 -0.025 0.000 3.060 23 T HA 0.071 4.432 4.350 0.017 0.000 0.249 23 T C 0.565 175.254 174.700 -0.019 0.000 1.079 23 T CA -0.216 61.873 62.100 -0.019 0.000 1.013 23 T CB -0.526 68.328 68.868 -0.023 0.000 0.975 23 T HN -0.100 nan 8.240 nan 0.000 0.518 24 D N 2.646 123.029 120.400 -0.028 0.000 2.414 24 D HA 0.233 4.883 4.640 0.017 0.000 0.242 24 D C -0.234 176.061 176.300 -0.008 0.000 1.129 24 D CA 0.251 54.236 54.000 -0.024 0.000 0.885 24 D CB 1.456 42.230 40.800 -0.042 0.000 1.198 24 D HN 0.256 nan 8.370 nan 0.000 0.437 25 S N 1.948 117.645 115.700 -0.005 0.000 2.475 25 S HA 0.351 4.831 4.470 0.017 0.000 0.281 25 S C -0.250 174.351 174.600 0.001 0.000 1.198 25 S CA -0.721 57.478 58.200 -0.001 0.000 1.063 25 S CB 0.379 63.577 63.200 -0.004 0.000 0.972 25 S HN 0.213 nan 8.310 nan 0.000 0.486 26 R N 1.863 122.368 120.500 0.010 0.000 2.892 26 R HA 0.766 5.116 4.340 0.017 0.000 0.265 26 R C -0.259 176.044 176.300 0.004 0.000 1.025 26 R CA -0.740 55.368 56.100 0.014 0.000 0.982 26 R CB 1.488 31.810 30.300 0.037 0.000 1.185 26 R HN 0.677 nan 8.270 nan 0.000 0.484 27 A N 1.570 124.389 122.820 -0.003 0.000 2.282 27 A HA 0.606 4.936 4.320 0.017 0.000 0.324 27 A C -1.941 175.618 177.584 -0.041 0.000 1.119 27 A CA -1.312 50.709 52.037 -0.026 0.000 0.880 27 A CB 0.736 19.721 19.000 -0.024 0.000 1.294 27 A HN 0.487 nan 8.150 nan 0.000 0.493 28 P HA 0.099 nan 4.420 nan 0.000 0.253 28 P C 0.032 177.261 177.300 -0.118 0.000 1.260 28 P CA 0.289 63.331 63.100 -0.097 0.000 0.800 28 P CB -0.330 31.302 31.700 -0.113 0.000 1.162 29 C N 3.065 122.314 119.300 -0.086 0.000 2.281 29 C HA 0.458 4.928 4.460 0.017 0.000 0.325 29 C C -1.005 173.952 174.990 -0.055 0.000 1.282 29 C CA -2.542 56.449 59.018 -0.044 0.000 1.640 29 C CB 1.023 28.787 27.740 0.040 0.000 2.288 29 C HN 0.119 nan 8.230 nan 0.000 0.507 30 P HA -0.044 nan 4.420 nan 0.000 0.221 30 P C 1.232 178.682 177.300 0.250 0.000 1.150 30 P CA 1.814 64.738 63.100 -0.293 0.000 0.800 30 P CB 0.127 31.116 31.700 -1.184 0.000 0.787 31 A N 0.510 123.628 122.820 0.497 0.000 1.854 31 A HA -0.083 4.247 4.320 0.017 0.000 0.214 31 A C 2.408 180.184 177.584 0.320 0.000 1.192 31 A CA 1.166 53.572 52.037 0.614 0.000 0.611 31 A CB -1.551 17.893 19.000 0.741 0.000 0.832 31 A HN 0.093 nan 8.150 nan 0.000 0.442 32 L N -0.052 121.337 121.223 0.277 0.000 2.079 32 L HA -0.226 4.124 4.340 0.017 0.000 0.210 32 L C 2.286 179.203 176.870 0.079 0.000 1.081 32 L CA 1.297 56.228 54.840 0.153 0.000 0.752 32 L CB -0.736 41.411 42.059 0.148 0.000 0.896 32 L HN 0.361 nan 8.230 nan 0.000 0.433 33 N N 0.369 119.115 118.700 0.076 0.000 2.120 33 N HA -0.140 4.611 4.740 0.017 0.000 0.188 33 N C 1.917 177.448 175.510 0.035 0.000 1.024 33 N CA 1.543 54.616 53.050 0.039 0.000 0.852 33 N CB -0.393 38.111 38.487 0.027 0.000 1.003 33 N HN 0.311 nan 8.380 nan 0.000 0.424 34 A N 1.306 124.162 122.820 0.059 0.000 1.908 34 A HA -0.081 4.250 4.320 0.017 0.000 0.218 34 A C 2.369 180.008 177.584 0.092 0.000 1.181 34 A CA 1.019 53.041 52.037 -0.024 0.000 0.627 34 A CB -0.821 18.011 19.000 -0.280 0.000 0.818 34 A HN 0.225 nan 8.150 nan 0.000 0.445 35 L N -0.919 120.387 121.223 0.137 0.000 2.046 35 L HA -0.216 4.135 4.340 0.017 0.000 0.208 35 L C 3.106 179.973 176.870 -0.006 0.000 1.077 35 L CA 1.165 56.102 54.840 0.161 0.000 0.747 35 L CB -0.564 41.492 42.059 -0.005 0.000 0.896 35 L HN 0.457 nan 8.230 nan 0.000 0.432 36 A N 0.040 122.830 122.820 -0.051 0.000 1.930 36 A HA -0.183 4.148 4.320 0.017 0.000 0.217 36 A C 1.979 179.412 177.584 -0.251 0.000 1.175 36 A CA 1.627 53.579 52.037 -0.143 0.000 0.627 36 A CB -0.528 18.430 19.000 -0.070 0.000 0.815 36 A HN 0.417 nan 8.150 nan 0.000 0.443 37 N N -0.131 118.460 118.700 -0.180 0.000 2.348 37 N HA -0.125 4.625 4.740 0.017 0.000 0.185 37 N C 1.157 176.392 175.510 -0.458 0.000 1.019 37 N CA 1.174 54.035 53.050 -0.314 0.000 0.880 37 N CB -0.456 37.837 38.487 -0.323 0.000 0.965 37 N HN 0.656 nan 8.380 nan 0.000 0.437 38 H N -1.156 117.654 119.070 -0.433 0.000 2.551 38 H HA 0.193 4.759 4.556 0.017 0.000 0.271 38 H C 0.989 175.760 175.328 -0.928 0.000 0.984 38 H CA 0.612 56.278 56.048 -0.638 0.000 1.164 38 H CB 0.534 29.752 29.762 -0.908 0.000 1.437 38 H HN 0.238 nan 8.280 nan 0.000 0.550 39 G N 1.171 109.370 108.800 -1.001 0.000 2.153 39 G HA2 -0.345 3.625 3.960 0.017 0.000 0.252 39 G HA3 -0.345 3.625 3.960 0.017 0.000 0.252 39 G C 0.418 175.089 174.900 -0.382 0.000 0.994 39 G CA 0.552 45.063 45.100 -0.980 0.000 0.698 39 G HN 0.389 nan 8.290 nan 0.000 0.521 40 Y N 0.001 120.182 120.300 -0.199 0.000 2.314 40 Y HA 0.268 4.829 4.550 0.018 0.000 0.293 40 Y C 2.128 177.988 175.900 -0.068 0.000 1.129 40 Y CA 0.611 58.633 58.100 -0.131 0.000 1.201 40 Y CB -0.161 38.206 38.460 -0.155 0.000 0.999 40 Y HN 0.694 nan 8.280 nan 0.000 0.541 41 I N -3.051 117.542 120.570 0.037 0.000 2.910 41 I HA 0.530 4.710 4.170 0.017 0.000 0.310 41 I C -2.774 173.302 176.117 -0.070 0.000 1.043 41 I CA -2.912 58.395 61.300 0.012 0.000 1.053 41 I CB 1.912 39.929 38.000 0.029 0.000 1.242 41 I HN -0.368 nan 8.210 nan 0.000 0.452 42 P HA -0.007 nan 4.420 nan 0.000 0.260 42 P C -0.137 177.125 177.300 -0.065 0.000 1.172 42 P CA 0.686 63.766 63.100 -0.032 0.000 0.760 42 P CB 0.163 31.871 31.700 0.014 0.000 0.773 43 H N 2.173 121.204 119.070 -0.064 0.000 2.394 43 H HA -0.223 4.345 4.556 0.020 0.000 0.297 43 H C 1.544 176.819 175.328 -0.089 0.000 1.113 43 H CA 2.216 58.201 56.048 -0.105 0.000 1.277 43 H CB 0.003 29.688 29.762 -0.127 0.000 1.370 43 H HN 0.556 nan 8.280 nan 0.000 0.506 44 D N -0.749 119.687 120.400 0.061 0.000 2.349 44 D HA 0.015 4.665 4.640 0.017 0.000 0.224 44 D C 1.522 177.824 176.300 0.004 0.000 1.029 44 D CA 0.767 54.777 54.000 0.017 0.000 0.879 44 D CB -0.470 40.335 40.800 0.010 0.000 0.906 44 D HN 0.434 nan 8.370 nan 0.000 0.528 45 G N 0.381 109.183 108.800 0.002 0.000 2.198 45 G HA2 -0.329 3.641 3.960 0.017 0.000 0.260 45 G HA3 -0.329 3.641 3.960 0.017 0.000 0.260 45 G C 0.023 174.925 174.900 0.004 0.000 1.025 45 G CA 0.200 45.299 45.100 -0.001 0.000 0.769 45 G HN 0.507 nan 8.290 nan 0.000 0.507 46 R N -0.888 119.619 120.500 0.011 0.000 2.803 46 R HA 0.693 5.043 4.340 0.017 0.000 0.276 46 R C 0.670 176.988 176.300 0.031 0.000 0.978 46 R CA -0.459 55.650 56.100 0.015 0.000 0.939 46 R CB 1.732 32.040 30.300 0.013 0.000 1.179 46 R HN 1.530 nan 8.270 nan 0.000 0.472 47 A N 2.091 124.933 122.820 0.038 0.000 2.475 47 A HA -0.164 4.166 4.320 0.017 0.000 0.295 47 A C -0.262 177.373 177.584 0.085 0.000 1.457 47 A CA 0.455 52.530 52.037 0.063 0.000 0.734 47 A CB -1.886 17.147 19.000 0.054 0.000 1.118 47 A HN 0.597 nan 8.150 nan 0.000 0.400 48 I N 1.650 122.281 120.570 0.103 0.000 2.339 48 I HA 0.442 4.622 4.170 0.017 0.000 0.290 48 I C 0.961 177.217 176.117 0.232 0.000 0.994 48 I CA 0.026 61.406 61.300 0.133 0.000 1.191 48 I CB 1.932 39.995 38.000 0.104 0.000 1.343 48 I HN 0.661 nan 8.210 nan 0.000 0.458 49 S N 5.494 121.319 115.700 0.208 0.000 2.652 49 S HA 0.395 4.875 4.470 0.017 0.000 0.270 49 S C 1.060 175.812 174.600 0.253 0.000 1.243 49 S CA -0.663 57.675 58.200 0.231 0.000 0.999 49 S CB 1.595 64.875 63.200 0.133 0.000 0.973 49 S HN 0.644 nan 8.310 nan 0.000 0.544 50 R N 0.725 121.351 120.500 0.210 0.000 2.083 50 R HA -0.136 4.214 4.340 0.017 0.000 0.237 50 R C 2.349 178.743 176.300 0.158 0.000 1.137 50 R CA 1.913 58.131 56.100 0.196 0.000 0.951 50 R CB -0.469 29.871 30.300 0.066 0.000 0.851 50 R HN 0.912 nan 8.270 nan 0.000 0.434 51 E N -0.008 120.258 120.200 0.109 0.000 2.110 51 E HA -0.153 4.207 4.350 0.017 0.000 0.193 51 E C 1.445 178.113 176.600 0.114 0.000 0.988 51 E CA 1.508 57.964 56.400 0.094 0.000 0.804 51 E CB 0.150 29.888 29.700 0.064 0.000 0.745 51 E HN 0.238 nan 8.360 nan 0.000 0.458 52 T N 1.259 115.889 114.554 0.126 0.000 2.684 52 T HA -0.155 4.205 4.350 0.017 0.000 0.267 52 T C 1.854 176.647 174.700 0.155 0.000 1.036 52 T CA 1.221 63.397 62.100 0.128 0.000 1.148 52 T CB -0.184 68.757 68.868 0.123 0.000 0.863 52 T HN 0.140 nan 8.240 nan 0.000 0.436 53 L N 0.611 121.957 121.223 0.204 0.000 2.017 53 L HA -0.155 4.195 4.340 0.017 0.000 0.208 53 L C 2.945 180.025 176.870 0.350 0.000 1.073 53 L CA 1.471 56.488 54.840 0.294 0.000 0.745 53 L CB -0.577 41.697 42.059 0.359 0.000 0.894 53 L HN 0.290 nan 8.230 nan 0.000 0.432 54 Q N -0.049 119.902 119.800 0.251 0.000 2.077 54 Q HA -0.249 4.101 4.340 0.017 0.000 0.206 54 Q C 1.986 178.082 176.000 0.159 0.000 0.989 54 Q CA 2.212 58.135 55.803 0.200 0.000 0.853 54 Q CB -0.343 28.470 28.738 0.124 0.000 0.907 54 Q HN 0.605 nan 8.270 nan 0.000 0.418 55 N N 0.129 118.895 118.700 0.110 0.000 2.142 55 N HA -0.132 4.618 4.740 0.017 0.000 0.186 55 N C 1.789 177.315 175.510 0.027 0.000 1.023 55 N CA 0.716 53.795 53.050 0.048 0.000 0.852 55 N CB -0.134 38.380 38.487 0.044 0.000 0.998 55 N HN 0.207 nan 8.380 nan 0.000 0.424 56 A N 0.925 123.795 122.820 0.083 0.000 1.877 56 A HA -0.135 4.195 4.320 0.017 0.000 0.216 56 A C 1.820 179.369 177.584 -0.059 0.000 1.186 56 A CA 1.238 53.308 52.037 0.055 0.000 0.620 56 A CB -0.887 18.128 19.000 0.024 0.000 0.822 56 A HN 0.193 nan 8.150 nan 0.000 0.443 57 F N -0.780 119.191 119.950 0.035 0.000 2.102 57 F HA -0.115 4.416 4.527 0.006 0.000 0.298 57 F C 2.101 177.852 175.800 -0.082 0.000 1.105 57 F CA 1.568 59.562 58.000 -0.010 0.000 1.239 57 F CB -0.516 38.485 39.000 0.002 0.000 0.991 57 F HN 0.266 nan 8.300 nan 0.000 0.474 58 L N 0.397 121.676 121.223 0.094 0.000 2.027 58 L HA -0.182 4.168 4.340 0.017 0.000 0.206 58 L C 1.629 178.408 176.870 -0.152 0.000 1.074 58 L CA 2.104 56.930 54.840 -0.023 0.000 0.745 58 L CB -0.989 41.058 42.059 -0.021 0.000 0.898 58 L HN 0.085 nan 8.230 nan 0.000 0.433 59 N N -2.277 116.259 118.700 -0.274 0.000 2.416 59 N HA -0.053 4.698 4.740 0.017 0.000 0.177 59 N C 0.916 175.977 175.510 -0.748 0.000 1.036 59 N CA 0.697 53.436 53.050 -0.518 0.000 0.901 59 N CB 0.071 38.169 38.487 -0.649 0.000 0.976 59 N HN 0.441 nan 8.380 nan 0.000 0.444 60 H N -1.235 117.625 119.070 -0.350 0.000 3.046 60 H HA 0.308 4.874 4.556 0.016 0.000 0.262 60 H C 0.825 175.880 175.328 -0.454 0.000 1.044 60 H CA 0.326 56.068 56.048 -0.509 0.000 1.209 60 H CB 0.784 29.948 29.762 -0.997 0.000 1.507 60 H HN 0.181 nan 8.280 nan 0.000 0.507 61 M N -0.829 118.641 119.600 -0.218 0.000 2.289 61 M HA 0.241 4.731 4.480 0.017 0.000 0.335 61 M C 0.797 177.039 176.300 -0.097 0.000 0.961 61 M CA 0.284 55.490 55.300 -0.156 0.000 1.018 61 M CB 2.000 34.571 32.600 -0.049 0.000 1.678 61 M HN 0.241 nan 8.290 nan 0.000 0.589 62 G N 2.354 111.074 108.800 -0.133 0.000 2.221 62 G HA2 -0.205 3.765 3.960 0.017 0.000 0.265 62 G HA3 -0.205 3.765 3.960 0.017 0.000 0.265 62 G C -0.305 174.550 174.900 -0.075 0.000 1.041 62 G CA -0.073 44.945 45.100 -0.137 0.000 0.807 62 G HN 0.394 nan 8.290 nan 0.000 0.502 63 I N 0.726 121.293 120.570 -0.006 0.000 2.382 63 I HA 0.617 4.797 4.170 0.017 0.000 0.286 63 I C 0.867 176.989 176.117 0.009 0.000 1.002 63 I CA -0.985 60.318 61.300 0.005 0.000 1.135 63 I CB 0.875 38.902 38.000 0.046 0.000 1.288 63 I HN 0.330 nan 8.210 nan 0.000 0.448 64 A N 5.623 128.435 122.820 -0.012 0.000 2.346 64 A HA 0.262 4.593 4.320 0.017 0.000 0.252 64 A C 1.188 178.775 177.584 0.005 0.000 1.089 64 A CA -0.185 51.852 52.037 -0.001 0.000 0.797 64 A CB 0.215 19.216 19.000 0.002 0.000 1.047 64 A HN 0.728 nan 8.150 nan 0.000 0.494 65 N N 0.795 119.506 118.700 0.019 0.000 2.149 65 N HA -0.187 4.564 4.740 0.017 0.000 0.188 65 N C 2.084 177.611 175.510 0.028 0.000 1.019 65 N CA 1.914 54.981 53.050 0.027 0.000 0.857 65 N CB -0.621 37.887 38.487 0.034 0.000 0.997 65 N HN 0.797 nan 8.380 nan 0.000 0.426 66 S N 0.112 115.834 115.700 0.035 0.000 2.402 66 S HA -0.111 4.369 4.470 0.017 0.000 0.233 66 S C 2.071 176.716 174.600 0.075 0.000 1.030 66 S CA 1.218 59.450 58.200 0.053 0.000 1.003 66 S CB -0.809 62.425 63.200 0.057 0.000 0.813 66 S HN 0.085 nan 8.310 nan 0.000 0.477 67 V N 2.643 122.593 119.914 0.061 0.000 2.515 67 V HA -0.027 4.103 4.120 0.017 0.000 0.250 67 V C 2.183 178.337 176.094 0.100 0.000 1.058 67 V CA 1.776 64.139 62.300 0.104 0.000 1.064 67 V CB -0.902 30.930 31.823 0.015 0.000 0.675 67 V HN 0.841 nan 8.190 nan 0.000 0.461 68 I N -2.839 117.726 120.570 -0.007 0.000 3.976 68 I HA 0.263 4.443 4.170 0.017 0.000 0.337 68 I C 1.830 178.002 176.117 0.092 0.000 1.359 68 I CA 0.375 61.671 61.300 -0.007 0.000 1.098 68 I CB -0.147 37.718 38.000 -0.225 0.000 1.027 68 I HN 0.187 nan 8.210 nan 0.000 0.394 69 E N 1.626 121.881 120.200 0.092 0.000 2.023 69 E HA -0.267 4.093 4.350 0.017 0.000 0.196 69 E C 2.075 178.740 176.600 0.108 0.000 1.003 69 E CA 1.932 58.386 56.400 0.091 0.000 0.809 69 E CB -0.012 29.730 29.700 0.070 0.000 0.755 69 E HN 0.542 nan 8.360 nan 0.000 0.449 70 L N 0.664 121.951 121.223 0.106 0.000 2.093 70 L HA -0.036 4.314 4.340 0.017 0.000 0.208 70 L C 2.218 179.147 176.870 0.099 0.000 1.085 70 L CA 2.071 56.956 54.840 0.074 0.000 0.755 70 L CB -0.755 41.329 42.059 0.042 0.000 0.904 70 L HN 0.210 nan 8.230 nan 0.000 0.435 71 A N -0.532 122.414 122.820 0.210 0.000 1.908 71 A HA -0.196 4.134 4.320 0.017 0.000 0.218 71 A C 2.274 180.093 177.584 0.391 0.000 1.181 71 A CA 2.077 54.347 52.037 0.388 0.000 0.627 71 A CB -0.864 18.430 19.000 0.491 0.000 0.818 71 A HN 0.498 nan 8.150 nan 0.000 0.445 72 L N -1.004 120.397 121.223 0.297 0.000 2.027 72 L HA -0.158 4.192 4.340 0.017 0.000 0.206 72 L C 2.844 179.953 176.870 0.398 0.000 1.074 72 L CA 1.763 56.822 54.840 0.365 0.000 0.745 72 L CB -0.939 41.293 42.059 0.289 0.000 0.898 72 L HN 0.346 nan 8.230 nan 0.000 0.433 73 T N -0.312 114.387 114.554 0.241 0.000 2.635 73 T HA -0.178 4.182 4.350 0.017 0.000 0.267 73 T C 1.708 176.533 174.700 0.208 0.000 1.040 73 T CA 1.687 63.902 62.100 0.191 0.000 1.156 73 T CB -0.268 68.654 68.868 0.090 0.000 0.863 73 T HN 0.280 nan 8.240 nan 0.000 0.430 74 N N 1.151 119.919 118.700 0.114 0.000 2.188 74 N HA 0.060 4.810 4.740 0.017 0.000 0.184 74 N C 2.084 177.767 175.510 0.288 0.000 1.018 74 N CA 1.118 54.188 53.050 0.033 0.000 0.858 74 N CB -0.604 37.580 38.487 -0.505 0.000 0.989 74 N HN 0.424 nan 8.380 nan 0.000 0.426 75 A N 0.302 123.376 122.820 0.423 0.000 1.883 75 A HA -0.110 4.220 4.320 0.017 0.000 0.217 75 A C 1.951 179.576 177.584 0.069 0.000 1.186 75 A CA 1.162 53.378 52.037 0.298 0.000 0.624 75 A CB -0.903 18.197 19.000 0.167 0.000 0.822 75 A HN 0.224 nan 8.150 nan 0.000 0.444 76 F N -0.689 119.379 119.950 0.198 0.000 2.293 76 F HA -0.050 4.493 4.527 0.027 0.000 0.297 76 F C 2.362 178.258 175.800 0.161 0.000 1.089 76 F CA 1.023 59.115 58.000 0.153 0.000 1.377 76 F CB -0.271 38.801 39.000 0.121 0.000 1.051 76 F HN 0.014 nan 8.300 nan 0.000 0.511 77 V N -0.610 119.497 119.914 0.322 0.000 2.295 77 V HA -0.270 3.860 4.120 0.017 0.000 0.246 77 V C 2.258 178.551 176.094 0.333 0.000 1.049 77 V CA 1.648 64.127 62.300 0.299 0.000 1.024 77 V CB -0.651 31.331 31.823 0.265 0.000 0.648 77 V HN 0.144 nan 8.190 nan 0.000 0.447 78 V N -1.192 118.910 119.914 0.314 0.000 2.427 78 V HA -0.291 3.839 4.120 0.017 0.000 0.248 78 V C 2.524 178.687 176.094 0.114 0.000 1.051 78 V CA 2.027 64.473 62.300 0.243 0.000 1.048 78 V CB -0.695 31.286 31.823 0.264 0.000 0.666 78 V HN 0.765 nan 8.190 nan 0.000 0.456 79 c N 0.205 118.848 118.600 0.073 0.000 2.413 79 c HA -0.210 4.370 4.570 0.017 0.000 0.276 79 c C 2.845 176.973 174.090 0.063 0.000 1.236 79 c CA 1.933 58.270 56.329 0.013 0.000 1.735 79 c CB -0.734 41.740 42.510 -0.059 0.000 2.031 79 c HN 0.741 nan 8.230 nan 0.000 0.474 80 E N -1.419 118.866 120.200 0.142 0.000 2.072 80 E HA -0.254 4.106 4.350 0.017 0.000 0.191 80 E C 2.062 178.747 176.600 0.143 0.000 0.985 80 E CA 1.566 58.054 56.400 0.146 0.000 0.801 80 E CB -0.530 29.278 29.700 0.180 0.000 0.750 80 E HN 0.789 nan 8.360 nan 0.000 0.452 81 Y N 0.923 121.229 120.300 0.010 0.000 2.097 81 Y HA -0.215 4.344 4.550 0.015 0.000 0.282 81 Y C 1.995 177.826 175.900 -0.115 0.000 1.152 81 Y CA 1.582 59.633 58.100 -0.081 0.000 1.136 81 Y CB -0.691 37.597 38.460 -0.287 0.000 0.975 81 Y HN -0.066 nan 8.280 nan 0.000 0.498 82 V N 0.228 119.929 119.914 -0.354 0.000 2.307 82 V HA -0.280 3.850 4.120 0.017 0.000 0.245 82 V C 2.536 178.499 176.094 -0.218 0.000 1.045 82 V CA 2.666 64.716 62.300 -0.417 0.000 1.024 82 V CB -1.337 30.314 31.823 -0.287 0.000 0.651 82 V HN 0.685 nan 8.190 nan 0.000 0.449 83 T N -2.984 111.507 114.554 -0.105 0.000 3.054 83 T HA 0.250 4.610 4.350 0.017 0.000 0.259 83 T C 1.622 176.305 174.700 -0.029 0.000 1.092 83 T CA 1.170 63.237 62.100 -0.054 0.000 1.121 83 T CB 0.562 69.421 68.868 -0.016 0.000 0.912 83 T HN 1.002 nan 8.240 nan 0.000 0.489 84 G N 1.030 109.824 108.800 -0.010 0.000 2.175 84 G HA2 -0.184 3.786 3.960 0.017 0.000 0.244 84 G HA3 -0.184 3.786 3.960 0.017 0.000 0.244 84 G C 0.208 175.131 174.900 0.039 0.000 0.982 84 G CA 0.353 45.463 45.100 0.017 0.000 0.641 84 G HN 1.542 nan 8.290 nan 0.000 0.527 85 S N -0.827 114.901 115.700 0.046 0.000 2.588 85 S HA 0.609 5.090 4.470 0.017 0.000 0.275 85 S C -0.904 173.745 174.600 0.081 0.000 1.130 85 S CA -0.252 57.983 58.200 0.058 0.000 0.855 85 S CB 2.572 65.799 63.200 0.045 0.000 1.116 85 S HN 0.323 nan 8.310 nan 0.000 0.472 86 D N 0.003 120.455 120.400 0.086 0.000 2.493 86 D HA 0.051 4.702 4.640 0.017 0.000 0.240 86 D C 0.288 176.665 176.300 0.128 0.000 1.142 86 D CA 0.025 54.092 54.000 0.111 0.000 0.872 86 D CB 0.738 41.591 40.800 0.088 0.000 1.173 86 D HN 0.635 nan 8.370 nan 0.000 0.467 87 c N 3.514 122.232 118.600 0.197 0.000 2.754 87 c HA 0.326 4.907 4.570 0.017 0.000 0.276 87 c C 1.544 175.794 174.090 0.266 0.000 1.264 87 c CA 0.057 56.528 56.329 0.236 0.000 1.700 87 c CB -1.196 41.482 42.510 0.279 0.000 1.885 87 c HN 0.895 nan 8.230 nan 0.000 0.607 88 G N 1.872 110.771 108.800 0.165 0.000 2.629 88 G HA2 -0.354 3.616 3.960 0.017 0.000 0.313 88 G HA3 -0.354 3.616 3.960 0.017 0.000 0.313 88 G C 0.177 175.045 174.900 -0.053 0.000 1.217 88 G CA 1.029 46.163 45.100 0.056 0.000 0.994 88 G HN 0.445 nan 8.290 nan 0.000 0.549 89 D N 0.209 120.597 120.400 -0.020 0.000 2.788 89 D HA 0.492 5.142 4.640 0.017 0.000 0.289 89 D C -0.150 176.256 176.300 0.176 0.000 1.340 89 D CA 0.832 54.775 54.000 -0.095 0.000 0.831 89 D CB -0.071 40.663 40.800 -0.111 0.000 1.103 89 D HN 0.512 nan 8.370 nan 0.000 0.476 90 S N 0.917 116.825 115.700 0.345 0.000 2.652 90 S HA 0.315 4.795 4.470 0.017 0.000 0.252 90 S C -0.962 173.826 174.600 0.314 0.000 1.219 90 S CA -0.742 57.636 58.200 0.297 0.000 1.151 90 S CB 0.062 63.359 63.200 0.162 0.000 1.080 90 S HN 0.241 nan 8.310 nan 0.000 0.481 91 L N 6.750 128.118 121.223 0.242 0.000 2.534 91 L HA 0.259 4.609 4.340 0.017 0.000 0.271 91 L C 1.297 178.149 176.870 -0.030 0.000 1.178 91 L CA 0.658 55.420 54.840 -0.130 0.000 0.907 91 L CB 0.591 42.445 42.059 -0.340 0.000 1.164 91 L HN 0.560 nan 8.230 nan 0.000 0.482 92 V N 3.993 123.888 119.914 -0.033 0.000 2.287 92 V HA -0.176 3.954 4.120 0.017 0.000 0.248 92 V C 0.722 176.809 176.094 -0.012 0.000 1.053 92 V CA 2.069 64.368 62.300 -0.002 0.000 1.027 92 V CB -0.927 30.894 31.823 -0.003 0.000 0.646 92 V HN 1.081 nan 8.190 nan 0.000 0.447 93 N N -2.809 115.870 118.700 -0.036 0.000 3.106 93 N HA 0.277 5.028 4.740 0.017 0.000 0.253 93 N C -0.213 175.272 175.510 -0.042 0.000 1.506 93 N CA -0.748 52.286 53.050 -0.028 0.000 0.876 93 N CB 0.825 39.301 38.487 -0.018 0.000 1.452 93 N HN -0.087 nan 8.380 nan 0.000 0.542 94 L N -0.572 120.634 121.223 -0.027 0.000 2.270 94 L HA 0.059 4.409 4.340 0.017 0.000 0.210 94 L C 1.517 178.366 176.870 -0.035 0.000 1.104 94 L CA 1.089 55.912 54.840 -0.029 0.000 0.804 94 L CB -0.523 41.529 42.059 -0.011 0.000 0.937 94 L HN 0.680 nan 8.230 nan 0.000 0.450 95 T N 1.399 115.937 114.554 -0.027 0.000 2.788 95 T HA -0.145 4.216 4.350 0.017 0.000 0.268 95 T C 1.801 176.478 174.700 -0.038 0.000 1.044 95 T CA 1.555 63.642 62.100 -0.023 0.000 1.139 95 T CB -0.303 68.558 68.868 -0.011 0.000 0.867 95 T HN 0.310 nan 8.240 nan 0.000 0.454 96 L N 0.298 121.492 121.223 -0.049 0.000 2.349 96 L HA 0.101 4.451 4.340 0.017 0.000 0.220 96 L C 1.894 178.730 176.870 -0.057 0.000 1.130 96 L CA 1.431 56.232 54.840 -0.065 0.000 0.791 96 L CB -1.317 40.698 42.059 -0.074 0.000 0.918 96 L HN 0.164 nan 8.230 nan 0.000 0.444 97 L N 0.314 121.505 121.223 -0.054 0.000 2.456 97 L HA -0.000 4.350 4.340 0.017 0.000 0.224 97 L C 2.404 179.238 176.870 -0.060 0.000 1.148 97 L CA 0.673 55.481 54.840 -0.055 0.000 0.825 97 L CB -0.665 41.325 42.059 -0.115 0.000 0.937 97 L HN 0.482 nan 8.230 nan 0.000 0.450 98 A N -0.463 122.322 122.820 -0.059 0.000 2.337 98 A HA 0.017 4.348 4.320 0.017 0.000 0.227 98 A C 0.751 178.287 177.584 -0.079 0.000 1.259 98 A CA -0.238 51.764 52.037 -0.059 0.000 0.870 98 A CB -0.403 18.574 19.000 -0.038 0.000 0.927 98 A HN 0.250 nan 8.150 nan 0.000 0.497 99 E N 2.388 122.543 120.200 -0.075 0.000 2.493 99 E HA 0.124 4.484 4.350 0.017 0.000 0.255 99 E C -2.276 174.273 176.600 -0.085 0.000 0.999 99 E CA -1.799 54.535 56.400 -0.110 0.000 0.934 99 E CB 0.441 30.081 29.700 -0.100 0.000 0.940 99 E HN 0.299 nan 8.360 nan 0.000 0.473 100 P HA 0.043 nan 4.420 nan 0.000 0.274 100 P C -0.715 176.568 177.300 -0.028 0.000 1.246 100 P CA -0.032 62.910 63.100 -0.264 0.000 0.795 100 P CB 0.277 31.525 31.700 -0.754 0.000 1.006 101 H N -1.268 117.785 119.070 -0.028 0.000 2.626 101 H HA -0.179 4.387 4.556 0.016 0.000 0.317 101 H C 0.562 176.002 175.328 0.187 0.000 1.140 101 H CA 0.151 56.184 56.048 -0.025 0.000 1.134 101 H CB -1.378 28.273 29.762 -0.187 0.000 1.486 101 H HN 0.628 nan 8.280 nan 0.000 0.417 102 A N 0.011 123.042 122.820 0.352 0.000 2.497 102 A HA 0.368 4.698 4.320 0.017 0.000 0.186 102 A C 0.748 178.597 177.584 0.442 0.000 1.242 102 A CA 0.021 52.359 52.037 0.501 0.000 1.625 102 A CB -0.408 18.829 19.000 0.394 0.000 2.054 102 A HN 0.119 nan 8.150 nan 0.000 0.753 103 F N 1.263 121.366 119.950 0.256 0.000 2.118 103 F HA 0.208 4.743 4.527 0.013 0.000 0.293 103 F C 1.074 176.983 175.800 0.180 0.000 1.102 103 F CA 1.200 59.324 58.000 0.205 0.000 1.247 103 F CB -0.215 38.893 39.000 0.179 0.000 1.017 103 F HN 0.393 nan 8.300 nan 0.000 0.475 104 E N 1.199 121.573 120.200 0.291 0.000 2.413 104 E HA 0.023 4.384 4.350 0.017 0.000 0.263 104 E C -1.105 175.558 176.600 0.106 0.000 1.015 104 E CA 0.313 56.744 56.400 0.051 0.000 0.916 104 E CB 0.297 29.975 29.700 -0.036 0.000 0.947 104 E HN 0.570 nan 8.360 nan 0.000 0.440 105 H N 0.371 119.472 119.070 0.052 0.000 2.977 105 H HA 0.429 4.995 4.556 0.016 0.000 0.350 105 H C -0.730 174.550 175.328 -0.080 0.000 1.238 105 H CA -1.016 55.025 56.048 -0.012 0.000 1.124 105 H CB 0.483 30.193 29.762 -0.087 0.000 1.866 105 H HN 0.191 nan 8.280 nan 0.000 0.550 106 D N 0.013 120.440 120.400 0.045 0.000 2.384 106 D HA 0.076 4.726 4.640 0.017 0.000 0.244 106 D C 0.255 176.454 176.300 -0.169 0.000 1.251 106 D CA 1.021 55.049 54.000 0.047 0.000 0.961 106 D CB -0.110 40.739 40.800 0.081 0.000 1.116 106 D HN 1.068 nan 8.370 nan 0.000 0.484 107 H N -2.882 116.349 119.070 0.267 0.000 2.713 107 H HA -0.158 4.409 4.556 0.017 0.000 0.311 107 H C -0.595 174.788 175.328 0.092 0.000 1.175 107 H CA 0.580 56.762 56.048 0.224 0.000 1.143 107 H CB -2.360 27.582 29.762 0.301 0.000 1.434 107 H HN 0.032 nan 8.280 nan 0.000 0.418 108 S N -0.548 115.161 115.700 0.016 0.000 2.589 108 S HA 0.186 4.666 4.470 0.017 0.000 0.265 108 S C 1.129 175.750 174.600 0.035 0.000 1.342 108 S CA -0.070 58.105 58.200 -0.042 0.000 1.005 108 S CB 0.206 63.358 63.200 -0.080 0.000 0.909 108 S HN 0.359 nan 8.310 nan 0.000 0.555 109 F N 1.026 121.178 119.950 0.336 0.000 2.325 109 F HA 0.018 4.555 4.527 0.016 0.000 0.299 109 F C 2.279 178.296 175.800 0.362 0.000 1.090 109 F CA 0.906 59.154 58.000 0.414 0.000 1.392 109 F CB -0.128 39.259 39.000 0.644 0.000 1.053 109 F HN 0.632 nan 8.300 nan 0.000 0.521 110 S N -2.239 113.698 115.700 0.395 0.000 2.820 110 S HA 0.393 4.873 4.470 0.017 0.000 0.265 110 S C 0.181 174.704 174.600 -0.129 0.000 1.043 110 S CA -0.611 57.675 58.200 0.144 0.000 1.245 110 S CB 0.291 63.565 63.200 0.123 0.000 1.187 110 S HN -0.017 nan 8.310 nan 0.000 0.673 111 R N 1.920 122.386 120.500 -0.056 0.000 2.740 111 R HA 0.612 4.963 4.340 0.017 0.000 0.282 111 R C -0.668 175.602 176.300 -0.050 0.000 0.969 111 R CA -0.560 55.478 56.100 -0.103 0.000 0.918 111 R CB 1.035 31.280 30.300 -0.093 0.000 1.175 111 R HN 0.200 nan 8.270 nan 0.000 0.464 112 K N 0.947 121.310 120.400 -0.061 0.000 2.180 112 K HA 0.153 4.483 4.320 0.017 0.000 0.251 112 K C -0.444 176.171 176.600 0.025 0.000 1.014 112 K CA -0.422 55.855 56.287 -0.015 0.000 0.913 112 K CB 0.429 32.904 32.500 -0.042 0.000 1.008 112 K HN 0.435 nan 8.250 nan 0.000 0.490 113 D N 0.393 120.838 120.400 0.075 0.000 2.313 113 D HA -0.012 4.638 4.640 0.017 0.000 0.247 113 D C 0.736 177.059 176.300 0.038 0.000 1.094 113 D CA -0.080 54.004 54.000 0.140 0.000 0.925 113 D CB 0.445 41.419 40.800 0.289 0.000 1.188 113 D HN 0.428 nan 8.370 nan 0.000 0.430 114 Y N 1.435 121.644 120.300 -0.153 0.000 2.193 114 Y HA -0.199 4.361 4.550 0.018 0.000 0.285 114 Y C 1.125 176.694 175.900 -0.552 0.000 1.166 114 Y CA 1.698 59.573 58.100 -0.376 0.000 1.181 114 Y CB 0.295 38.430 38.460 -0.542 0.000 0.976 114 Y HN 0.223 nan 8.280 nan 0.000 0.520 115 K N 0.745 120.674 120.400 -0.784 0.000 2.726 115 K HA 0.087 4.417 4.320 0.017 0.000 0.209 115 K C -0.294 176.188 176.600 -0.197 0.000 1.082 115 K CA -0.203 55.718 56.287 -0.611 0.000 1.081 115 K CB 0.469 32.492 32.500 -0.795 0.000 0.830 115 K HN 0.255 nan 8.250 nan 0.000 0.470 116 Q N 0.554 120.288 119.800 -0.110 0.000 2.286 116 Q HA 0.085 4.436 4.340 0.017 0.000 0.267 116 Q C 0.690 176.686 176.000 -0.007 0.000 1.028 116 Q CA 0.733 56.543 55.803 0.012 0.000 0.901 116 Q CB 0.436 29.192 28.738 0.031 0.000 1.183 116 Q HN 0.590 nan 8.270 nan 0.000 0.392 117 G N 2.658 111.481 108.800 0.038 0.000 2.168 117 G HA2 -0.277 3.693 3.960 0.017 0.000 0.257 117 G HA3 -0.277 3.693 3.960 0.017 0.000 0.257 117 G C 0.068 174.982 174.900 0.022 0.000 0.997 117 G CA 0.341 45.457 45.100 0.026 0.000 0.708 117 G HN 0.923 nan 8.290 nan 0.000 0.520 118 V N -2.626 117.312 119.914 0.041 0.000 2.583 118 V HA 0.804 4.934 4.120 0.017 0.000 0.287 118 V C 1.376 177.552 176.094 0.138 0.000 1.051 118 V CA 0.400 62.706 62.300 0.010 0.000 1.010 118 V CB 1.141 32.897 31.823 -0.111 0.000 0.988 118 V HN 1.195 nan 8.190 nan 0.000 0.478 119 A N 3.670 126.531 122.820 0.069 0.000 2.016 119 A HA 0.163 4.493 4.320 0.017 0.000 0.217 119 A C 0.939 178.632 177.584 0.182 0.000 1.162 119 A CA 0.858 52.967 52.037 0.118 0.000 0.662 119 A CB -0.702 18.324 19.000 0.043 0.000 0.812 119 A HN 0.919 nan 8.150 nan 0.000 0.450 120 N N -2.180 116.530 118.700 0.016 0.000 2.272 120 N HA 0.368 5.118 4.740 0.017 0.000 0.305 120 N C 0.579 175.772 175.510 -0.529 0.000 1.103 120 N CA 0.142 53.130 53.050 -0.104 0.000 0.791 120 N CB 1.826 40.264 38.487 -0.082 0.000 1.356 120 N HN -0.005 nan 8.380 nan 0.000 0.486 121 S N 1.109 116.360 115.700 -0.749 0.000 2.383 121 S HA -0.146 4.335 4.470 0.017 0.000 0.229 121 S C 0.972 175.259 174.600 -0.523 0.000 1.030 121 S CA 1.713 59.246 58.200 -1.111 0.000 1.002 121 S CB -0.364 62.553 63.200 -0.471 0.000 0.829 121 S HN 0.589 nan 8.310 nan 0.000 0.467 122 N N 0.467 119.006 118.700 -0.269 0.000 2.463 122 N HA 0.041 4.791 4.740 0.017 0.000 0.181 122 N C -0.475 174.976 175.510 -0.099 0.000 1.078 122 N CA 0.084 53.070 53.050 -0.106 0.000 0.902 122 N CB 0.114 38.578 38.487 -0.039 0.000 0.970 122 N HN 0.371 nan 8.380 nan 0.000 0.451 123 D N 0.494 120.756 120.400 -0.229 0.000 2.382 123 D HA 0.111 4.761 4.640 0.017 0.000 0.240 123 D C -0.270 175.844 176.300 -0.310 0.000 1.146 123 D CA 0.445 54.274 54.000 -0.285 0.000 0.897 123 D CB 0.556 41.185 40.800 -0.284 0.000 1.197 123 D HN 0.098 nan 8.370 nan 0.000 0.432 124 F N -0.713 118.934 119.950 -0.505 0.000 2.645 124 F HA 0.655 5.193 4.527 0.018 0.000 0.310 124 F C -0.829 174.638 175.800 -0.556 0.000 1.102 124 F CA -1.201 56.308 58.000 -0.818 0.000 0.952 124 F CB 0.837 38.924 39.000 -1.523 0.000 1.326 124 F HN 0.273 nan 8.300 nan 0.000 0.456 125 I N -1.845 118.506 120.570 -0.364 0.000 3.457 125 I HA 0.574 4.755 4.170 0.017 0.000 0.307 125 I C -1.045 175.035 176.117 -0.062 0.000 1.138 125 I CA -1.020 60.143 61.300 -0.228 0.000 0.974 125 I CB 1.743 39.626 38.000 -0.195 0.000 1.324 125 I HN 0.589 nan 8.210 nan 0.000 0.485 126 D N 2.803 123.176 120.400 -0.046 0.000 2.367 126 D HA 0.025 4.675 4.640 0.017 0.000 0.255 126 D C 0.153 176.454 176.300 0.002 0.000 1.300 126 D CA 0.080 54.083 54.000 0.005 0.000 0.959 126 D CB 0.048 40.836 40.800 -0.019 0.000 1.064 126 D HN 0.651 nan 8.370 nan 0.000 0.509 127 N N 3.230 121.963 118.700 0.056 0.000 2.276 127 N HA -0.011 4.739 4.740 0.017 0.000 0.212 127 N C 0.997 176.503 175.510 -0.006 0.000 1.127 127 N CA -0.146 52.926 53.050 0.037 0.000 0.834 127 N CB 0.355 38.910 38.487 0.112 0.000 1.014 127 N HN 0.401 nan 8.380 nan 0.000 0.491 128 R N -0.084 120.409 120.500 -0.011 0.000 2.197 128 R HA 0.223 4.573 4.340 0.017 0.000 0.188 128 R C -0.272 176.001 176.300 -0.044 0.000 1.015 128 R CA -0.164 55.920 56.100 -0.027 0.000 1.132 128 R CB 0.147 30.448 30.300 0.002 0.000 1.134 128 R HN 0.016 nan 8.270 nan 0.000 0.560 129 N N 1.249 119.931 118.700 -0.030 0.000 2.508 129 N HA -0.038 4.712 4.740 0.017 0.000 0.264 129 N C -0.738 174.681 175.510 -0.152 0.000 1.216 129 N CA -0.008 53.024 53.050 -0.031 0.000 0.943 129 N CB 0.390 38.899 38.487 0.036 0.000 1.113 129 N HN 0.033 nan 8.380 nan 0.000 0.447 130 F N 1.275 120.957 119.950 -0.447 0.000 2.623 130 F HA -0.114 4.423 4.527 0.017 0.000 0.386 130 F C 0.455 175.926 175.800 -0.548 0.000 1.068 130 F CA 0.213 57.829 58.000 -0.640 0.000 1.265 130 F CB 0.267 38.623 39.000 -1.072 0.000 1.026 130 F HN 0.406 nan 8.300 nan 0.000 0.568 131 D N 5.013 124.703 120.400 -1.183 0.000 2.505 131 D HA 0.485 5.135 4.640 0.017 0.000 0.250 131 D C 0.484 176.169 176.300 -1.025 0.000 1.164 131 D CA 0.054 53.569 54.000 -0.809 0.000 0.870 131 D CB 1.577 42.132 40.800 -0.408 0.000 1.160 131 D HN 0.647 nan 8.370 nan 0.000 0.549 132 A N 3.845 126.204 122.820 -0.769 0.000 1.908 132 A HA -0.204 4.126 4.320 0.017 0.000 0.218 132 A C 1.915 179.390 177.584 -0.181 0.000 1.181 132 A CA 1.234 53.052 52.037 -0.365 0.000 0.627 132 A CB -0.444 18.562 19.000 0.010 0.000 0.818 132 A HN 0.683 nan 8.150 nan 0.000 0.445 133 E N -0.262 119.841 120.200 -0.162 0.000 2.058 133 E HA -0.175 4.185 4.350 0.017 0.000 0.194 133 E C 2.045 178.593 176.600 -0.087 0.000 0.997 133 E CA 1.935 58.277 56.400 -0.098 0.000 0.801 133 E CB -0.396 29.255 29.700 -0.081 0.000 0.746 133 E HN 0.549 nan 8.360 nan 0.000 0.450 134 T N 0.999 115.483 114.554 -0.118 0.000 2.708 134 T HA -0.153 4.207 4.350 0.017 0.000 0.266 134 T C 1.514 176.234 174.700 0.032 0.000 1.037 134 T CA 1.318 63.389 62.100 -0.048 0.000 1.146 134 T CB -0.514 68.313 68.868 -0.069 0.000 0.865 134 T HN 0.174 nan 8.240 nan 0.000 0.435 135 F N 2.015 121.835 119.950 -0.216 0.000 2.171 135 F HA -0.065 4.473 4.527 0.018 0.000 0.300 135 F C 2.464 178.192 175.800 -0.120 0.000 1.090 135 F CA 1.035 58.947 58.000 -0.147 0.000 1.293 135 F CB -0.655 38.258 39.000 -0.146 0.000 1.013 135 F HN 0.029 nan 8.300 nan 0.000 0.486 136 Q N 0.064 119.786 119.800 -0.129 0.000 2.170 136 Q HA -0.154 4.197 4.340 0.017 0.000 0.203 136 Q C 2.338 178.246 176.000 -0.153 0.000 0.976 136 Q CA 2.323 58.011 55.803 -0.192 0.000 0.858 136 Q CB -0.680 27.997 28.738 -0.101 0.000 0.907 136 Q HN 0.545 nan 8.270 nan 0.000 0.433 137 T N -3.383 111.124 114.554 -0.078 0.000 2.867 137 T HA -0.055 4.305 4.350 0.017 0.000 0.268 137 T C 1.981 176.667 174.700 -0.022 0.000 1.057 137 T CA 1.415 63.494 62.100 -0.034 0.000 1.136 137 T CB -0.319 68.553 68.868 0.007 0.000 0.874 137 T HN 0.123 nan 8.240 nan 0.000 0.466 138 S N 1.511 117.196 115.700 -0.024 0.000 2.357 138 S HA 0.191 4.672 4.470 0.017 0.000 0.221 138 S C 1.957 176.462 174.600 -0.159 0.000 1.031 138 S CA 0.982 59.189 58.200 0.012 0.000 0.982 138 S CB -0.494 62.803 63.200 0.162 0.000 0.853 138 S HN 0.426 nan 8.310 nan 0.000 0.458 139 L N 1.432 122.420 121.223 -0.393 0.000 2.131 139 L HA -0.133 4.217 4.340 0.017 0.000 0.210 139 L C 1.861 178.622 176.870 -0.183 0.000 1.092 139 L CA 0.969 55.585 54.840 -0.373 0.000 0.759 139 L CB -0.602 41.138 42.059 -0.531 0.000 0.903 139 L HN 0.182 nan 8.230 nan 0.000 0.435 140 D N -0.472 119.842 120.400 -0.144 0.000 2.264 140 D HA -0.117 4.533 4.640 0.017 0.000 0.208 140 D C 2.286 178.550 176.300 -0.060 0.000 0.966 140 D CA 0.798 54.747 54.000 -0.085 0.000 0.864 140 D CB -0.021 40.739 40.800 -0.067 0.000 0.933 140 D HN 0.096 nan 8.370 nan 0.000 0.499 141 V N 0.657 120.533 119.914 -0.063 0.000 2.490 141 V HA -0.159 3.971 4.120 0.017 0.000 0.250 141 V C 1.942 178.001 176.094 -0.059 0.000 1.061 141 V CA 1.455 63.725 62.300 -0.050 0.000 1.064 141 V CB -0.352 31.445 31.823 -0.044 0.000 0.670 141 V HN 0.209 nan 8.190 nan 0.000 0.461 142 V N -2.197 117.670 119.914 -0.078 0.000 3.043 142 V HA 0.700 4.831 4.120 0.017 0.000 0.357 142 V C 0.643 176.734 176.094 -0.005 0.000 1.372 142 V CA -0.478 61.798 62.300 -0.040 0.000 1.214 142 V CB -0.411 31.369 31.823 -0.071 0.000 1.224 142 V HN 0.225 nan 8.190 nan 0.000 0.507 143 A N 0.742 123.549 122.820 -0.021 0.000 2.498 143 A HA 0.514 4.844 4.320 0.017 0.000 0.239 143 A C 1.709 179.296 177.584 0.005 0.000 1.068 143 A CA 0.900 52.928 52.037 -0.015 0.000 0.766 143 A CB -0.451 18.535 19.000 -0.024 0.000 1.003 143 A HN 2.084 nan 8.150 nan 0.000 0.497 144 G N 1.019 109.824 108.800 0.009 0.000 2.184 144 G HA2 -0.245 3.725 3.960 0.017 0.000 0.264 144 G HA3 -0.245 3.725 3.960 0.017 0.000 0.264 144 G C 0.228 175.148 174.900 0.032 0.000 0.975 144 G CA 1.012 46.123 45.100 0.018 0.000 0.642 144 G HN 0.885 nan 8.290 nan 0.000 0.536 145 K N -0.399 120.029 120.400 0.046 0.000 2.156 145 K HA 0.628 4.958 4.320 0.017 0.000 0.250 145 K C 1.506 178.151 176.600 0.076 0.000 0.955 145 K CA -0.053 56.278 56.287 0.074 0.000 0.855 145 K CB 1.373 33.935 32.500 0.105 0.000 1.101 145 K HN 0.186 nan 8.250 nan 0.000 0.434 146 T N -2.578 112.034 114.554 0.097 0.000 3.023 146 T HA 0.120 4.480 4.350 0.017 0.000 0.249 146 T C 0.243 174.897 174.700 -0.078 0.000 1.050 146 T CA 0.380 62.508 62.100 0.045 0.000 1.088 146 T CB -0.057 68.876 68.868 0.109 0.000 0.946 146 T HN 0.501 nan 8.240 nan 0.000 0.480 147 H N 0.379 119.429 119.070 -0.033 0.000 2.865 147 H HA 0.663 5.229 4.556 0.017 0.000 0.372 147 H C -1.175 174.181 175.328 0.046 0.000 1.173 147 H CA -1.409 54.580 56.048 -0.098 0.000 1.147 147 H CB 1.625 31.298 29.762 -0.148 0.000 1.805 147 H HN 0.359 nan 8.280 nan 0.000 0.553 148 F N -0.731 119.237 119.950 0.030 0.000 2.626 148 F HA 0.599 5.136 4.527 0.017 0.000 0.311 148 F C -1.160 174.676 175.800 0.060 0.000 1.088 148 F CA -1.126 56.888 58.000 0.024 0.000 0.949 148 F CB 1.248 40.245 39.000 -0.005 0.000 1.322 148 F HN 0.521 nan 8.300 nan 0.000 0.461 149 D N 0.302 120.927 120.400 0.375 0.000 2.616 149 D HA 0.263 4.913 4.640 0.017 0.000 0.260 149 D C 0.590 177.166 176.300 0.461 0.000 1.158 149 D CA -0.444 53.712 54.000 0.260 0.000 1.085 149 D CB 0.041 40.892 40.800 0.085 0.000 1.222 149 D HN 0.481 nan 8.370 nan 0.000 0.626 150 Y N -0.199 120.227 120.300 0.210 0.000 2.165 150 Y HA -0.021 4.539 4.550 0.016 0.000 0.286 150 Y C 2.664 178.653 175.900 0.147 0.000 1.155 150 Y CA 1.602 59.745 58.100 0.072 0.000 1.164 150 Y CB -1.239 37.133 38.460 -0.147 0.000 0.978 150 Y HN 0.546 nan 8.280 nan 0.000 0.513 151 A N 0.126 123.113 122.820 0.279 0.000 1.902 151 A HA -0.193 4.137 4.320 0.017 0.000 0.217 151 A C 2.011 179.699 177.584 0.174 0.000 1.181 151 A CA 2.007 54.153 52.037 0.182 0.000 0.623 151 A CB -0.709 18.368 19.000 0.128 0.000 0.818 151 A HN 0.387 nan 8.150 nan 0.000 0.443 152 D N -0.826 119.699 120.400 0.208 0.000 2.097 152 D HA -0.165 4.485 4.640 0.017 0.000 0.195 152 D C 1.834 178.174 176.300 0.066 0.000 0.989 152 D CA 1.806 55.880 54.000 0.123 0.000 0.827 152 D CB -0.422 40.471 40.800 0.154 0.000 0.966 152 D HN 0.428 nan 8.370 nan 0.000 0.456 153 M N 1.310 121.058 119.600 0.246 0.000 2.149 153 M HA -0.175 4.315 4.480 0.017 0.000 0.261 153 M C 1.535 177.977 176.300 0.237 0.000 1.064 153 M CA 1.348 56.790 55.300 0.238 0.000 1.102 153 M CB -0.471 32.496 32.600 0.612 0.000 1.369 153 M HN -0.160 nan 8.290 nan 0.000 0.408 154 N N 0.148 118.980 118.700 0.219 0.000 2.104 154 N HA -0.170 4.581 4.740 0.017 0.000 0.190 154 N C 1.515 177.100 175.510 0.125 0.000 1.024 154 N CA 1.634 54.781 53.050 0.162 0.000 0.853 154 N CB -0.168 38.390 38.487 0.118 0.000 1.008 154 N HN 0.458 nan 8.380 nan 0.000 0.424 155 E N 0.121 120.380 120.200 0.097 0.000 2.106 155 E HA -0.101 4.259 4.350 0.017 0.000 0.192 155 E C 2.156 178.802 176.600 0.077 0.000 0.984 155 E CA 0.612 57.051 56.400 0.065 0.000 0.806 155 E CB -0.134 29.589 29.700 0.040 0.000 0.750 155 E HN 0.522 nan 8.360 nan 0.000 0.458 156 I N 1.357 121.982 120.570 0.092 0.000 2.142 156 I HA -0.312 3.869 4.170 0.017 0.000 0.240 156 I C 2.618 178.897 176.117 0.270 0.000 1.078 156 I CA 1.625 63.021 61.300 0.161 0.000 1.343 156 I CB -0.316 37.774 38.000 0.150 0.000 1.046 156 I HN 0.069 nan 8.210 nan 0.000 0.405 157 R N 1.752 122.451 120.500 0.333 0.000 2.120 157 R HA -0.113 4.238 4.340 0.017 0.000 0.234 157 R C 1.933 178.298 176.300 0.108 0.000 1.123 157 R CA 1.506 57.755 56.100 0.249 0.000 0.975 157 R CB -1.264 29.192 30.300 0.260 0.000 0.866 157 R HN 0.299 nan 8.270 nan 0.000 0.446 158 L N 0.233 121.508 121.223 0.086 0.000 2.046 158 L HA -0.123 4.227 4.340 0.017 0.000 0.208 158 L C 2.822 179.707 176.870 0.025 0.000 1.077 158 L CA 1.657 56.515 54.840 0.030 0.000 0.747 158 L CB -0.537 41.538 42.059 0.027 0.000 0.896 158 L HN 0.300 nan 8.230 nan 0.000 0.432 159 Q N -0.083 119.748 119.800 0.052 0.000 2.084 159 Q HA -0.188 4.162 4.340 0.017 0.000 0.202 159 Q C 2.346 178.380 176.000 0.056 0.000 0.978 159 Q CA 1.527 57.356 55.803 0.044 0.000 0.844 159 Q CB 0.065 28.834 28.738 0.053 0.000 0.898 159 Q HN 0.189 nan 8.270 nan 0.000 0.426 160 R N 0.252 120.811 120.500 0.099 0.000 2.090 160 R HA -0.053 4.297 4.340 0.017 0.000 0.228 160 R C 2.087 178.469 176.300 0.136 0.000 1.110 160 R CA 1.401 57.580 56.100 0.132 0.000 0.973 160 R CB -0.369 30.029 30.300 0.163 0.000 0.869 160 R HN 0.522 nan 8.270 nan 0.000 0.440 161 E N 0.415 120.650 120.200 0.058 0.000 2.051 161 E HA -0.153 4.207 4.350 0.017 0.000 0.192 161 E C 1.953 178.477 176.600 -0.127 0.000 0.991 161 E CA 1.449 57.845 56.400 -0.007 0.000 0.799 161 E CB -0.117 29.499 29.700 -0.140 0.000 0.748 161 E HN 0.168 nan 8.360 nan 0.000 0.449 162 S N 0.851 116.492 115.700 -0.097 0.000 2.353 162 S HA -0.151 4.329 4.470 0.017 0.000 0.222 162 S C 2.101 176.628 174.600 -0.122 0.000 1.035 162 S CA 0.920 59.042 58.200 -0.129 0.000 1.025 162 S CB -0.260 62.899 63.200 -0.069 0.000 0.902 162 S HN 0.162 nan 8.310 nan 0.000 0.440 163 L N 1.016 122.212 121.223 -0.044 0.000 2.012 163 L HA -0.101 4.249 4.340 0.017 0.000 0.210 163 L C 2.854 179.722 176.870 -0.004 0.000 1.073 163 L CA 1.615 56.447 54.840 -0.014 0.000 0.748 163 L CB -0.583 41.491 42.059 0.025 0.000 0.891 163 L HN 0.331 nan 8.230 nan 0.000 0.431 164 S N -0.387 115.341 115.700 0.046 0.000 2.368 164 S HA -0.178 4.302 4.470 0.017 0.000 0.224 164 S C 1.746 176.332 174.600 -0.024 0.000 1.029 164 S CA 1.456 59.752 58.200 0.160 0.000 0.988 164 S CB -0.400 63.080 63.200 0.466 0.000 0.838 164 S HN 0.416 nan 8.310 nan 0.000 0.462 165 N N 1.324 119.699 118.700 -0.541 0.000 2.244 165 N HA -0.088 4.662 4.740 0.017 0.000 0.183 165 N C 1.519 176.868 175.510 -0.267 0.000 1.016 165 N CA 1.143 53.709 53.050 -0.807 0.000 0.866 165 N CB -0.099 37.730 38.487 -1.097 0.000 0.980 165 N HN 0.511 nan 8.380 nan 0.000 0.430 166 E N -0.641 119.457 120.200 -0.170 0.000 2.122 166 E HA 0.003 4.363 4.350 0.017 0.000 0.190 166 E C 1.600 178.182 176.600 -0.030 0.000 0.977 166 E CA 0.547 56.896 56.400 -0.086 0.000 0.820 166 E CB 0.143 29.799 29.700 -0.072 0.000 0.770 166 E HN 0.380 nan 8.360 nan 0.000 0.462 167 L N 0.825 122.052 121.223 0.006 0.000 2.354 167 L HA 0.064 4.414 4.340 0.017 0.000 0.212 167 L C 0.329 177.252 176.870 0.089 0.000 1.091 167 L CA -0.049 54.814 54.840 0.038 0.000 0.828 167 L CB 0.169 42.252 42.059 0.041 0.000 0.973 167 L HN -0.062 nan 8.230 nan 0.000 0.461 168 D N 0.250 120.746 120.400 0.159 0.000 2.362 168 D HA 0.043 4.693 4.640 0.017 0.000 0.242 168 D C -0.261 176.191 176.300 0.254 0.000 1.132 168 D CA -0.199 53.961 54.000 0.267 0.000 0.907 168 D CB 0.646 41.746 40.800 0.500 0.000 1.195 168 D HN -0.198 nan 8.370 nan 0.000 0.429 169 F N 2.205 122.240 119.950 0.141 0.000 2.629 169 F HA 0.091 4.629 4.527 0.017 0.000 0.377 169 F C -1.757 174.171 175.800 0.213 0.000 1.101 169 F CA -1.241 56.837 58.000 0.131 0.000 1.301 169 F CB 0.285 39.333 39.000 0.080 0.000 1.062 169 F HN 0.151 nan 8.300 nan 0.000 0.583 170 P HA 0.130 nan 4.420 nan 0.000 0.261 170 P C 0.418 177.817 177.300 0.165 0.000 1.183 170 P CA 1.648 64.667 63.100 -0.136 0.000 0.761 170 P CB 0.373 31.878 31.700 -0.326 0.000 0.785 171 G N 2.496 111.436 108.800 0.233 0.000 2.234 171 G HA2 -0.263 3.708 3.960 0.017 0.000 0.235 171 G HA3 -0.263 3.708 3.960 0.017 0.000 0.235 171 G C 0.995 176.113 174.900 0.364 0.000 0.997 171 G CA 0.116 45.380 45.100 0.274 0.000 0.623 171 G HN 0.567 nan 8.290 nan 0.000 0.514 172 W N 1.023 122.514 121.300 0.318 0.000 2.408 172 W HA 0.314 4.984 4.660 0.016 0.000 0.311 172 W C 1.091 177.832 176.519 0.371 0.000 1.190 172 W CA 0.856 58.412 57.345 0.351 0.000 1.321 172 W CB -0.318 29.335 29.460 0.322 0.000 1.143 172 W HN 0.239 nan 8.180 nan 0.000 0.501 173 F N 3.482 123.578 119.950 0.243 0.000 2.612 173 F HA 0.035 4.572 4.527 0.018 0.000 0.389 173 F C -0.432 175.339 175.800 -0.049 0.000 1.055 173 F CA 1.458 59.540 58.000 0.137 0.000 1.232 173 F CB 0.643 39.751 39.000 0.179 0.000 1.044 173 F HN -0.360 nan 8.300 nan 0.000 0.560 174 T N 6.488 120.485 114.554 -0.928 0.000 2.949 174 T HA 0.126 4.486 4.350 0.017 0.000 0.300 174 T C -0.726 173.471 174.700 -0.838 0.000 0.988 174 T CA -0.722 60.903 62.100 -0.792 0.000 0.993 174 T CB 1.088 69.398 68.868 -0.930 0.000 0.984 174 T HN 0.656 nan 8.240 nan 0.000 0.442 175 E N 1.725 121.579 120.200 -0.577 0.000 2.392 175 E HA 0.247 4.607 4.350 0.017 0.000 0.264 175 E C -0.495 176.068 176.600 -0.062 0.000 1.024 175 E CA -0.007 56.263 56.400 -0.217 0.000 0.903 175 E CB 0.451 30.128 29.700 -0.039 0.000 0.963 175 E HN 0.526 nan 8.360 nan 0.000 0.432 176 S N 4.037 119.854 115.700 0.196 0.000 2.300 176 S HA 0.144 4.624 4.470 0.017 0.000 0.172 176 S C 0.396 174.965 174.600 -0.051 0.000 1.484 176 S CA -0.606 57.554 58.200 -0.065 0.000 1.265 176 S CB 0.666 63.705 63.200 -0.269 0.000 1.313 176 S HN 0.463 nan 8.310 nan 0.000 0.387 177 K N 1.963 122.366 120.400 0.005 0.000 2.026 177 K HA -0.070 4.260 4.320 0.017 0.000 0.208 177 K C -1.061 175.512 176.600 -0.046 0.000 1.048 177 K CA 1.456 57.742 56.287 -0.001 0.000 0.929 177 K CB -0.792 31.701 32.500 -0.011 0.000 0.713 177 K HN 0.306 nan 8.250 nan 0.000 0.439 178 P HA -0.161 nan 4.420 nan 0.000 0.215 178 P C 1.187 178.436 177.300 -0.086 0.000 1.157 178 P CA 1.309 64.365 63.100 -0.073 0.000 0.868 178 P CB 0.056 31.709 31.700 -0.079 0.000 0.788 179 I N -0.982 119.514 120.570 -0.125 0.000 2.233 179 I HA -0.236 3.944 4.170 0.017 0.000 0.243 179 I C 2.767 178.819 176.117 -0.109 0.000 1.093 179 I CA 1.329 62.573 61.300 -0.093 0.000 1.380 179 I CB -0.652 37.329 38.000 -0.033 0.000 1.067 179 I HN -0.040 nan 8.210 nan 0.000 0.413 180 Q N 1.177 120.795 119.800 -0.304 0.000 2.096 180 Q HA -0.220 4.130 4.340 0.017 0.000 0.204 180 Q C 1.740 177.802 176.000 0.105 0.000 0.982 180 Q CA 1.768 57.499 55.803 -0.119 0.000 0.850 180 Q CB 0.026 28.686 28.738 -0.131 0.000 0.901 180 Q HN 0.481 nan 8.270 nan 0.000 0.422 181 N N -0.515 118.216 118.700 0.053 0.000 2.422 181 N HA -0.044 4.706 4.740 0.017 0.000 0.181 181 N C 1.591 177.125 175.510 0.039 0.000 1.080 181 N CA 0.566 53.679 53.050 0.107 0.000 0.893 181 N CB 0.393 38.929 38.487 0.081 0.000 0.973 181 N HN 0.110 nan 8.380 nan 0.000 0.456 182 V N 1.898 121.773 119.914 -0.065 0.000 2.295 182 V HA -0.224 3.906 4.120 0.017 0.000 0.246 182 V C 1.993 177.823 176.094 -0.441 0.000 1.049 182 V CA 1.700 63.849 62.300 -0.251 0.000 1.024 182 V CB -0.372 31.263 31.823 -0.313 0.000 0.648 182 V HN 0.264 nan 8.190 nan 0.000 0.447 183 E N -0.073 120.011 120.200 -0.193 0.000 2.110 183 E HA -0.169 4.191 4.350 0.017 0.000 0.193 183 E C 2.374 179.223 176.600 0.415 0.000 0.988 183 E CA 1.472 57.952 56.400 0.133 0.000 0.804 183 E CB -0.222 29.740 29.700 0.436 0.000 0.745 183 E HN 0.525 nan 8.360 nan 0.000 0.458 184 S N 0.295 116.251 115.700 0.427 0.000 2.359 184 S HA -0.172 4.308 4.470 0.017 0.000 0.224 184 S C 2.113 177.021 174.600 0.514 0.000 1.035 184 S CA 1.181 59.662 58.200 0.468 0.000 1.018 184 S CB -0.699 62.783 63.200 0.471 0.000 0.876 184 S HN 0.520 nan 8.310 nan 0.000 0.448 185 G N 1.081 110.107 108.800 0.377 0.000 2.442 185 G HA2 -0.176 3.794 3.960 0.017 0.000 0.219 185 G HA3 -0.176 3.794 3.960 0.017 0.000 0.219 185 G C 1.097 176.385 174.900 0.647 0.000 1.141 185 G CA 0.657 46.018 45.100 0.434 0.000 0.763 185 G HN 0.402 nan 8.290 nan 0.000 0.554 186 F N 1.048 121.257 119.950 0.432 0.000 2.126 186 F HA 0.034 4.572 4.527 0.019 0.000 0.299 186 F C 2.682 178.754 175.800 0.454 0.000 1.096 186 F CA -0.017 58.240 58.000 0.429 0.000 1.255 186 F CB -0.865 38.410 39.000 0.458 0.000 0.997 186 F HN 0.103 nan 8.300 nan 0.000 0.479 187 I N -1.283 119.662 120.570 0.625 0.000 2.179 187 I HA -0.340 3.840 4.170 0.017 0.000 0.242 187 I C 2.378 178.583 176.117 0.147 0.000 1.088 187 I CA 1.408 62.914 61.300 0.343 0.000 1.357 187 I CB -0.680 37.230 38.000 -0.149 0.000 1.051 187 I HN -0.057 nan 8.210 nan 0.000 0.409 188 F N 0.923 121.020 119.950 0.246 0.000 2.161 188 F HA -0.237 4.299 4.527 0.016 0.000 0.300 188 F C 2.601 178.643 175.800 0.404 0.000 1.089 188 F CA 1.440 59.610 58.000 0.283 0.000 1.282 188 F CB -0.722 38.495 39.000 0.361 0.000 1.010 188 F HN 0.015 nan 8.300 nan 0.000 0.485 189 A N -0.470 122.735 122.820 0.642 0.000 1.902 189 A HA -0.145 4.185 4.320 0.017 0.000 0.217 189 A C 2.073 179.721 177.584 0.107 0.000 1.181 189 A CA 1.628 53.810 52.037 0.242 0.000 0.623 189 A CB -0.889 18.302 19.000 0.318 0.000 0.818 189 A HN 0.345 nan 8.150 nan 0.000 0.443 190 L N -0.426 120.900 121.223 0.172 0.000 2.102 190 L HA 0.054 4.404 4.340 0.017 0.000 0.202 190 L C 1.683 178.703 176.870 0.250 0.000 1.076 190 L CA 2.021 56.923 54.840 0.102 0.000 0.761 190 L CB 0.300 42.234 42.059 -0.207 0.000 0.921 190 L HN 0.381 nan 8.230 nan 0.000 0.444 191 V N -3.140 116.901 119.914 0.211 0.000 3.070 191 V HA 0.402 4.532 4.120 0.017 0.000 0.345 191 V C 0.530 176.746 176.094 0.205 0.000 1.403 191 V CA -0.019 62.482 62.300 0.334 0.000 1.155 191 V CB -0.812 31.212 31.823 0.334 0.000 1.140 191 V HN 0.334 nan 8.190 nan 0.000 0.505 192 S N -0.026 115.741 115.700 0.113 0.000 2.593 192 S HA 0.296 4.776 4.470 0.017 0.000 0.269 192 S C -0.003 174.585 174.600 -0.020 0.000 1.334 192 S CA -0.062 58.149 58.200 0.018 0.000 1.015 192 S CB 1.238 64.557 63.200 0.197 0.000 0.912 192 S HN 0.469 nan 8.310 nan 0.000 0.541 193 D N 1.779 122.086 120.400 -0.155 0.000 2.435 193 D HA 0.165 4.815 4.640 0.017 0.000 0.230 193 D C 0.609 176.806 176.300 -0.172 0.000 1.215 193 D CA -0.895 52.907 54.000 -0.330 0.000 0.947 193 D CB -0.431 40.228 40.800 -0.234 0.000 1.048 193 D HN 0.536 nan 8.370 nan 0.000 0.512 194 F N 1.787 121.806 119.950 0.115 0.000 2.771 194 F HA 0.137 4.674 4.527 0.018 0.000 0.299 194 F C 1.175 177.004 175.800 0.049 0.000 1.177 194 F CA -0.160 57.866 58.000 0.043 0.000 1.450 194 F CB -1.142 37.831 39.000 -0.045 0.000 1.114 194 F HN 0.190 nan 8.300 nan 0.000 0.587 195 N N 0.305 119.123 118.700 0.197 0.000 2.467 195 N HA 0.144 4.894 4.740 0.017 0.000 0.184 195 N C 0.034 175.599 175.510 0.092 0.000 1.106 195 N CA -0.079 53.087 53.050 0.194 0.000 0.892 195 N CB 0.140 38.721 38.487 0.156 0.000 0.969 195 N HN 0.251 nan 8.380 nan 0.000 0.454 196 L N 1.443 122.696 121.223 0.049 0.000 2.350 196 L HA 0.260 4.610 4.340 0.017 0.000 0.275 196 L C -1.102 175.797 176.870 0.047 0.000 1.099 196 L CA -1.681 53.169 54.840 0.017 0.000 0.808 196 L CB 0.815 42.854 42.059 -0.033 0.000 1.149 196 L HN -0.092 nan 8.230 nan 0.000 0.442 197 P HA -0.147 nan 4.420 nan 0.000 0.220 197 P C 0.223 177.552 177.300 0.047 0.000 1.148 197 P CA 1.109 64.234 63.100 0.042 0.000 0.803 197 P CB 0.068 31.783 31.700 0.026 0.000 0.782 198 D N -1.423 119.001 120.400 0.039 0.000 2.643 198 D HA -0.023 4.627 4.640 0.017 0.000 0.244 198 D C 1.120 177.459 176.300 0.066 0.000 1.257 198 D CA -0.541 53.486 54.000 0.045 0.000 0.831 198 D CB -1.320 39.494 40.800 0.023 0.000 1.043 198 D HN 0.093 nan 8.370 nan 0.000 0.488 199 N N 1.358 120.114 118.700 0.092 0.000 2.069 199 N HA -0.195 4.555 4.740 0.017 0.000 0.191 199 N C 0.575 176.211 175.510 0.210 0.000 1.031 199 N CA 1.235 54.366 53.050 0.135 0.000 0.852 199 N CB 0.162 38.748 38.487 0.164 0.000 1.018 199 N HN -0.003 nan 8.380 nan 0.000 0.423 200 D N 0.666 121.192 120.400 0.209 0.000 2.117 200 D HA -0.138 4.513 4.640 0.017 0.000 0.197 200 D C 1.704 178.148 176.300 0.240 0.000 0.987 200 D CA 1.203 55.379 54.000 0.294 0.000 0.829 200 D CB -0.216 40.707 40.800 0.205 0.000 0.961 200 D HN 0.583 nan 8.370 nan 0.000 0.460 201 E N -0.311 119.970 120.200 0.135 0.000 2.122 201 E HA -0.044 4.316 4.350 0.017 0.000 0.190 201 E C 0.703 177.335 176.600 0.054 0.000 0.977 201 E CA 0.548 56.997 56.400 0.081 0.000 0.820 201 E CB 0.102 29.835 29.700 0.056 0.000 0.770 201 E HN 0.011 nan 8.360 nan 0.000 0.462 202 N N 0.602 119.322 118.700 0.033 0.000 2.703 202 N HA 0.117 4.867 4.740 0.017 0.000 0.283 202 N C -2.837 172.614 175.510 -0.099 0.000 1.851 202 N CA -1.934 51.085 53.050 -0.053 0.000 0.826 202 N CB 0.719 39.187 38.487 -0.031 0.000 1.239 202 N HN -0.146 nan 8.380 nan 0.000 0.495 203 P HA 0.149 nan 4.420 nan 0.000 0.271 203 P C -0.715 176.598 177.300 0.022 0.000 1.216 203 P CA -0.011 63.126 63.100 0.061 0.000 0.771 203 P CB 1.264 33.162 31.700 0.331 0.000 0.864 204 L N 3.219 124.459 121.223 0.028 0.000 2.325 204 L HA 0.350 4.700 4.340 0.017 0.000 0.281 204 L C 0.258 176.992 176.870 -0.226 0.000 1.004 204 L CA -1.348 53.464 54.840 -0.047 0.000 0.823 204 L CB 2.052 44.109 42.059 -0.003 0.000 1.236 204 L HN 0.091 nan 8.230 nan 0.000 0.415 205 V N 3.796 123.301 119.914 -0.682 0.000 2.572 205 V HA 0.119 4.249 4.120 0.017 0.000 0.291 205 V C 0.751 176.391 176.094 -0.756 0.000 1.039 205 V CA -0.194 61.542 62.300 -0.939 0.000 1.055 205 V CB 0.798 31.490 31.823 -1.885 0.000 0.969 205 V HN 0.667 nan 8.190 nan 0.000 0.482 206 R N 4.225 124.337 120.500 -0.647 0.000 2.296 206 R HA 0.285 4.635 4.340 0.017 0.000 0.323 206 R C 1.014 177.116 176.300 -0.330 0.000 1.067 206 R CA -0.216 55.395 56.100 -0.816 0.000 0.946 206 R CB 0.473 29.977 30.300 -1.327 0.000 0.991 206 R HN 0.668 nan 8.270 nan 0.000 0.448 207 I N 2.462 122.908 120.570 -0.207 0.000 2.286 207 I HA -0.330 3.850 4.170 0.017 0.000 0.248 207 I C 1.845 178.067 176.117 0.175 0.000 1.115 207 I CA 1.333 62.722 61.300 0.149 0.000 1.392 207 I CB -0.209 37.895 38.000 0.175 0.000 1.065 207 I HN 0.668 nan 8.210 nan 0.000 0.418 208 D N 0.298 120.725 120.400 0.045 0.000 2.117 208 D HA -0.248 4.402 4.640 0.017 0.000 0.197 208 D C 1.874 178.392 176.300 0.363 0.000 0.987 208 D CA 1.198 55.295 54.000 0.162 0.000 0.829 208 D CB -0.832 40.033 40.800 0.109 0.000 0.961 208 D HN 0.318 nan 8.370 nan 0.000 0.460 209 W N 0.501 121.860 121.300 0.099 0.000 2.335 209 W HA -0.054 4.618 4.660 0.019 0.000 0.311 209 W C 2.237 178.922 176.519 0.277 0.000 1.213 209 W CA -0.173 57.230 57.345 0.097 0.000 1.274 209 W CB -1.601 27.856 29.460 -0.006 0.000 1.148 209 W HN 0.145 nan 8.180 nan 0.000 0.498 210 W N 1.449 122.941 121.300 0.321 0.000 2.355 210 W HA -0.184 4.486 4.660 0.016 0.000 0.309 210 W C 2.420 179.106 176.519 0.278 0.000 1.206 210 W CA 2.194 59.696 57.345 0.262 0.000 1.284 210 W CB -0.848 28.674 29.460 0.103 0.000 1.145 210 W HN -0.104 nan 8.180 nan 0.000 0.502 211 K N -1.291 119.314 120.400 0.342 0.000 2.097 211 K HA -0.272 4.059 4.320 0.017 0.000 0.206 211 K C 2.248 178.986 176.600 0.230 0.000 1.049 211 K CA 1.697 58.149 56.287 0.275 0.000 0.933 211 K CB -0.847 31.772 32.500 0.199 0.000 0.717 211 K HN 0.150 nan 8.250 nan 0.000 0.442 212 Y N 0.088 120.491 120.300 0.172 0.000 2.114 212 Y HA -0.272 4.288 4.550 0.016 0.000 0.284 212 Y C 2.072 178.027 175.900 0.092 0.000 1.143 212 Y CA 2.007 60.170 58.100 0.106 0.000 1.135 212 Y CB -0.627 37.903 38.460 0.117 0.000 0.980 212 Y HN 0.306 nan 8.280 nan 0.000 0.499 213 W N 0.184 121.630 121.300 0.243 0.000 2.335 213 W HA -0.280 4.390 4.660 0.017 0.000 0.311 213 W C 1.784 178.347 176.519 0.073 0.000 1.213 213 W CA 2.040 59.459 57.345 0.123 0.000 1.274 213 W CB -1.341 28.219 29.460 0.167 0.000 1.148 213 W HN 0.109 nan 8.180 nan 0.000 0.498 214 F N 0.773 120.455 119.950 -0.447 0.000 2.128 214 F HA -0.119 4.418 4.527 0.017 0.000 0.295 214 F C 2.661 177.781 175.800 -1.134 0.000 1.100 214 F CA 2.254 59.701 58.000 -0.922 0.000 1.260 214 F CB -1.222 36.969 39.000 -1.349 0.000 1.009 214 F HN -0.239 nan 8.300 nan 0.000 0.476 215 T N -0.294 113.803 114.554 -0.760 0.000 2.777 215 T HA -0.126 4.234 4.350 0.017 0.000 0.266 215 T C 1.648 176.030 174.700 -0.530 0.000 1.040 215 T CA 1.466 62.981 62.100 -0.975 0.000 1.141 215 T CB -0.192 68.467 68.868 -0.348 0.000 0.868 215 T HN 0.096 nan 8.240 nan 0.000 0.444 216 N N 0.597 119.080 118.700 -0.362 0.000 2.392 216 N HA 0.053 4.803 4.740 0.017 0.000 0.177 216 N C 0.072 175.511 175.510 -0.119 0.000 1.066 216 N CA 0.144 53.021 53.050 -0.287 0.000 0.895 216 N CB 0.071 38.248 38.487 -0.516 0.000 0.988 216 N HN 0.488 nan 8.380 nan 0.000 0.457 217 E N 0.157 120.303 120.200 -0.090 0.000 2.269 217 E HA -0.186 4.174 4.350 0.017 0.000 0.223 217 E C -0.644 175.970 176.600 0.023 0.000 1.244 217 E CA 0.346 56.746 56.400 0.000 0.000 0.713 217 E CB -1.204 28.517 29.700 0.035 0.000 1.178 217 E HN 0.135 nan 8.360 nan 0.000 0.370 218 S N -1.035 114.638 115.700 -0.044 0.000 2.752 218 S HA 0.725 5.206 4.470 0.017 0.000 0.284 218 S C -1.477 172.925 174.600 -0.330 0.000 1.189 218 S CA -0.873 57.229 58.200 -0.164 0.000 0.835 218 S CB 0.918 64.194 63.200 0.127 0.000 1.192 218 S HN 0.159 nan 8.310 nan 0.000 0.506 219 F N 2.430 122.424 119.950 0.072 0.000 2.420 219 F HA 0.450 4.987 4.527 0.017 0.000 0.342 219 F C -1.684 173.721 175.800 -0.659 0.000 1.113 219 F CA -2.176 55.545 58.000 -0.464 0.000 1.059 219 F CB 1.078 39.746 39.000 -0.553 0.000 1.128 219 F HN 0.275 nan 8.300 nan 0.000 0.475 220 P HA -0.028 nan 4.420 nan 0.000 0.261 220 P C 0.561 177.537 177.300 -0.540 0.000 1.650 220 P CA 0.379 62.813 63.100 -1.109 0.000 0.846 220 P CB -0.577 30.650 31.700 -0.789 0.000 1.758 221 Y N 0.398 120.551 120.300 -0.246 0.000 2.193 221 Y HA -0.234 4.325 4.550 0.015 0.000 0.285 221 Y C 2.517 178.445 175.900 0.047 0.000 1.166 221 Y CA 1.669 59.769 58.100 -0.000 0.000 1.181 221 Y CB -1.065 37.431 38.460 0.059 0.000 0.976 221 Y HN 0.286 nan 8.280 nan 0.000 0.520 222 H N -0.879 118.264 119.070 0.120 0.000 2.489 222 H HA -0.024 4.543 4.556 0.018 0.000 0.293 222 H C 1.708 177.131 175.328 0.159 0.000 1.066 222 H CA 0.993 57.126 56.048 0.142 0.000 1.305 222 H CB -0.403 29.449 29.762 0.149 0.000 1.386 222 H HN 0.345 nan 8.280 nan 0.000 0.551 223 L N -0.715 120.652 121.223 0.240 0.000 2.653 223 L HA 0.221 4.571 4.340 0.017 0.000 0.231 223 L C 1.342 178.511 176.870 0.499 0.000 1.153 223 L CA 0.417 55.474 54.840 0.362 0.000 0.933 223 L CB 0.340 42.670 42.059 0.451 0.000 1.175 223 L HN 0.368 nan 8.230 nan 0.000 0.473 224 G N -0.684 108.326 108.800 0.349 0.000 2.176 224 G HA2 -0.323 3.647 3.960 0.017 0.000 0.253 224 G HA3 -0.323 3.647 3.960 0.017 0.000 0.253 224 G C 0.022 175.058 174.900 0.227 0.000 0.979 224 G CA -0.106 45.212 45.100 0.364 0.000 0.641 224 G HN 0.394 nan 8.290 nan 0.000 0.530 225 W N 2.541 123.565 121.300 -0.460 0.000 2.137 225 W HA 0.538 5.207 4.660 0.013 0.000 0.344 225 W C 0.738 176.932 176.519 -0.541 0.000 1.286 225 W CA 1.181 57.854 57.345 -1.120 0.000 1.240 225 W CB 0.381 28.817 29.460 -1.706 0.000 1.141 225 W HN 0.620 nan 8.180 nan 0.000 0.579 226 H N 1.462 119.648 119.070 -1.473 0.000 3.017 226 H HA 0.553 5.119 4.556 0.016 0.000 0.346 226 H C -2.855 170.981 175.328 -2.486 0.000 1.286 226 H CA -2.831 52.183 56.048 -1.724 0.000 1.120 226 H CB 0.681 29.776 29.762 -1.113 0.000 1.860 226 H HN 0.062 nan 8.280 nan 0.000 0.542 227 P HA 0.074 nan 4.420 nan 0.000 0.262 227 P C -2.472 174.382 177.300 -0.743 0.000 1.182 227 P CA -0.529 61.969 63.100 -1.003 0.000 0.761 227 P CB -0.131 31.270 31.700 -0.498 0.000 0.795 228 P HA -0.016 nan 4.420 nan 0.000 0.264 228 P C -0.275 176.821 177.300 -0.339 0.000 1.183 228 P CA 0.795 63.614 63.100 -0.468 0.000 0.763 228 P CB 0.402 31.945 31.700 -0.261 0.000 0.807 229 S N 2.852 118.368 115.700 -0.307 0.000 2.672 229 S HA 0.555 5.035 4.470 0.017 0.000 0.291 229 S C -2.443 172.079 174.600 -0.129 0.000 1.145 229 S CA -1.313 56.788 58.200 -0.165 0.000 1.013 229 S CB 0.222 63.389 63.200 -0.056 0.000 1.017 229 S HN 0.234 nan 8.310 nan 0.000 0.487 230 P HA 0.400 nan 4.420 nan 0.000 0.272 230 P C -0.304 176.930 177.300 -0.111 0.000 1.240 230 P CA -0.544 62.501 63.100 -0.092 0.000 0.791 230 P CB 0.239 31.901 31.700 -0.062 0.000 0.978 231 A N 2.307 125.068 122.820 -0.099 0.000 2.565 231 A HA 0.050 4.381 4.320 0.017 0.000 0.237 231 A C 0.778 178.311 177.584 -0.085 0.000 1.053 231 A CA -0.111 51.867 52.037 -0.098 0.000 0.755 231 A CB -0.208 18.749 19.000 -0.072 0.000 0.980 231 A HN 0.408 nan 8.150 nan 0.000 0.506 232 R N 1.826 122.262 120.500 -0.106 0.000 2.679 232 R HA 0.188 4.538 4.340 0.017 0.000 0.268 232 R C -0.002 176.295 176.300 -0.005 0.000 1.044 232 R CA 0.189 56.226 56.100 -0.104 0.000 1.105 232 R CB 0.265 30.467 30.300 -0.163 0.000 0.989 232 R HN 0.768 nan 8.270 nan 0.000 0.447 233 E N 1.135 121.372 120.200 0.061 0.000 2.299 233 E HA 0.116 4.476 4.350 0.017 0.000 0.260 233 E C 1.103 177.809 176.600 0.178 0.000 0.944 233 E CA -0.936 55.524 56.400 0.100 0.000 0.815 233 E CB 1.359 31.110 29.700 0.085 0.000 1.252 233 E HN 0.278 nan 8.360 nan 0.000 0.418 234 I N 1.488 122.150 120.570 0.153 0.000 2.335 234 I HA -0.257 3.924 4.170 0.017 0.000 0.251 234 I C 1.597 177.820 176.117 0.178 0.000 1.129 234 I CA 1.696 63.104 61.300 0.180 0.000 1.402 234 I CB -0.118 37.962 38.000 0.134 0.000 1.069 234 I HN 0.448 nan 8.210 nan 0.000 0.424 235 E N -0.123 120.167 120.200 0.150 0.000 2.085 235 E HA -0.280 4.080 4.350 0.017 0.000 0.194 235 E C 2.023 178.711 176.600 0.148 0.000 0.994 235 E CA 1.788 58.260 56.400 0.120 0.000 0.801 235 E CB -0.668 29.093 29.700 0.101 0.000 0.743 235 E HN 0.593 nan 8.360 nan 0.000 0.453 236 F N 0.358 120.357 119.950 0.083 0.000 2.134 236 F HA -0.204 4.334 4.527 0.017 0.000 0.299 236 F C 1.983 177.858 175.800 0.126 0.000 1.097 236 F CA 1.038 59.100 58.000 0.104 0.000 1.264 236 F CB -0.258 38.816 39.000 0.122 0.000 1.001 236 F HN -0.136 nan 8.300 nan 0.000 0.479 237 V N 0.319 120.482 119.914 0.415 0.000 2.295 237 V HA -0.314 3.817 4.120 0.017 0.000 0.246 237 V C 2.614 178.775 176.094 0.112 0.000 1.049 237 V CA 2.450 64.961 62.300 0.351 0.000 1.024 237 V CB -1.324 30.767 31.823 0.448 0.000 0.648 237 V HN 0.628 nan 8.190 nan 0.000 0.447 238 T N -3.180 111.414 114.554 0.067 0.000 2.985 238 T HA -0.143 4.217 4.350 0.017 0.000 0.266 238 T C 2.036 176.684 174.700 -0.086 0.000 1.076 238 T CA 1.484 63.579 62.100 -0.008 0.000 1.135 238 T CB -0.270 68.600 68.868 0.004 0.000 0.890 238 T HN 0.366 nan 8.240 nan 0.000 0.480 239 S N 1.521 117.151 115.700 -0.116 0.000 2.356 239 S HA 0.009 4.489 4.470 0.017 0.000 0.223 239 S C 2.484 176.867 174.600 -0.361 0.000 1.032 239 S CA 1.316 59.391 58.200 -0.209 0.000 1.005 239 S CB -0.983 62.098 63.200 -0.198 0.000 0.867 239 S HN 0.737 nan 8.310 nan 0.000 0.449 240 A N 0.635 123.216 122.820 -0.397 0.000 1.902 240 A HA -0.068 4.262 4.320 0.017 0.000 0.217 240 A C 2.432 179.756 177.584 -0.434 0.000 1.181 240 A CA 2.231 53.960 52.037 -0.513 0.000 0.623 240 A CB -1.522 17.329 19.000 -0.248 0.000 0.818 240 A HN 0.629 nan 8.150 nan 0.000 0.443 241 S N -0.436 115.151 115.700 -0.188 0.000 2.359 241 S HA -0.180 4.300 4.470 0.017 0.000 0.223 241 S C 2.281 176.779 174.600 -0.170 0.000 1.039 241 S CA 2.143 60.278 58.200 -0.108 0.000 1.042 241 S CB -0.526 62.640 63.200 -0.056 0.000 0.915 241 S HN 0.567 nan 8.310 nan 0.000 0.439 242 S N 1.319 116.898 115.700 -0.202 0.000 2.359 242 S HA -0.087 4.393 4.470 0.017 0.000 0.223 242 S C 2.242 176.676 174.600 -0.275 0.000 1.039 242 S CA 1.340 59.422 58.200 -0.196 0.000 1.042 242 S CB -0.859 62.233 63.200 -0.180 0.000 0.915 242 S HN 0.754 nan 8.310 nan 0.000 0.439 243 A N 0.827 123.353 122.820 -0.489 0.000 1.933 243 A HA -0.042 4.288 4.320 0.017 0.000 0.218 243 A C 2.323 179.601 177.584 -0.510 0.000 1.175 243 A CA 1.432 53.067 52.037 -0.669 0.000 0.628 243 A CB -0.834 17.333 19.000 -1.389 0.000 0.814 243 A HN 0.348 nan 8.150 nan 0.000 0.444 244 V N 0.073 119.723 119.914 -0.440 0.000 2.295 244 V HA -0.253 3.877 4.120 0.017 0.000 0.246 244 V C 2.466 178.536 176.094 -0.040 0.000 1.049 244 V CA 2.054 64.293 62.300 -0.101 0.000 1.024 244 V CB -0.653 31.199 31.823 0.047 0.000 0.648 244 V HN 0.588 nan 8.190 nan 0.000 0.447 245 L N -0.254 120.928 121.223 -0.068 0.000 2.395 245 L HA 0.044 4.394 4.340 0.017 0.000 0.218 245 L C 2.431 179.274 176.870 -0.045 0.000 1.130 245 L CA 0.938 55.757 54.840 -0.034 0.000 0.826 245 L CB -0.554 41.484 42.059 -0.036 0.000 0.941 245 L HN 0.345 nan 8.230 nan 0.000 0.451 246 A N 0.263 123.036 122.820 -0.079 0.000 2.123 246 A HA 0.296 4.626 4.320 0.017 0.000 0.214 246 A C 1.384 178.946 177.584 -0.037 0.000 1.152 246 A CA 0.472 52.469 52.037 -0.066 0.000 0.728 246 A CB -0.271 18.672 19.000 -0.095 0.000 0.814 246 A HN 0.262 nan 8.150 nan 0.000 0.464 247 A N 0.147 122.954 122.820 -0.022 0.000 2.462 247 A HA 0.451 4.781 4.320 0.017 0.000 0.243 247 A C 0.688 178.287 177.584 0.024 0.000 1.076 247 A CA 0.228 52.276 52.037 0.019 0.000 0.773 247 A CB -0.060 18.980 19.000 0.066 0.000 1.010 247 A HN 0.382 nan 8.150 nan 0.000 0.493 248 S N 1.131 116.847 115.700 0.027 0.000 2.533 248 S HA 0.319 4.800 4.470 0.017 0.000 0.282 248 S C -0.006 174.611 174.600 0.029 0.000 1.304 248 S CA -0.495 57.718 58.200 0.022 0.000 1.063 248 S CB -0.162 63.049 63.200 0.019 0.000 0.881 248 S HN 0.627 nan 8.310 nan 0.000 0.493 249 V N 5.942 125.869 119.914 0.022 0.000 2.432 249 V HA 0.245 4.376 4.120 0.017 0.000 0.271 249 V C 1.356 177.461 176.094 0.018 0.000 1.046 249 V CA 0.081 62.395 62.300 0.023 0.000 0.945 249 V CB 0.806 32.639 31.823 0.017 0.000 0.992 249 V HN 1.082 nan 8.190 nan 0.000 0.471 250 T N -0.437 114.129 114.554 0.021 0.000 3.044 250 T HA 0.193 4.553 4.350 0.017 0.000 0.260 250 T C 0.584 175.292 174.700 0.013 0.000 1.019 250 T CA 0.179 62.289 62.100 0.017 0.000 0.921 250 T CB 0.407 69.287 68.868 0.020 0.000 1.053 250 T HN 0.531 nan 8.240 nan 0.000 0.533 251 S N 1.114 116.822 115.700 0.013 0.000 2.776 251 S HA 0.504 4.984 4.470 0.017 0.000 0.284 251 S C -1.104 173.500 174.600 0.007 0.000 1.160 251 S CA -0.449 57.756 58.200 0.009 0.000 1.051 251 S CB 1.246 64.451 63.200 0.009 0.000 1.037 251 S HN 0.280 nan 8.310 nan 0.000 0.485 252 T N 6.783 121.338 114.554 0.001 0.000 2.753 252 T HA 0.520 4.880 4.350 0.017 0.000 0.297 252 T C -2.445 172.250 174.700 -0.008 0.000 0.981 252 T CA -0.864 61.234 62.100 -0.003 0.000 0.956 252 T CB 1.004 69.869 68.868 -0.005 0.000 0.936 252 T HN 0.459 nan 8.240 nan 0.000 0.463 253 P HA 0.343 nan 4.420 nan 0.000 0.272 253 P C -0.218 177.065 177.300 -0.028 0.000 1.223 253 P CA -0.465 62.623 63.100 -0.019 0.000 0.784 253 P CB 0.539 32.227 31.700 -0.020 0.000 0.923 254 S N 0.152 115.832 115.700 -0.033 0.000 2.645 254 S HA 0.257 4.737 4.470 0.017 0.000 0.266 254 S C 0.374 174.938 174.600 -0.060 0.000 1.258 254 S CA -0.110 58.066 58.200 -0.040 0.000 0.990 254 S CB 0.153 63.332 63.200 -0.035 0.000 0.967 254 S HN 0.548 nan 8.310 nan 0.000 0.556 255 S N -0.732 114.929 115.700 -0.066 0.000 3.586 255 S HA -0.144 4.336 4.470 0.017 0.000 0.309 255 S C 0.043 174.562 174.600 -0.134 0.000 1.195 255 S CA 0.239 58.382 58.200 -0.096 0.000 0.895 255 S CB -1.999 61.136 63.200 -0.109 0.000 0.983 255 S HN 0.564 nan 8.310 nan 0.000 0.563 256 L N 2.565 123.729 121.223 -0.098 0.000 2.456 256 L HA 0.292 4.642 4.340 0.017 0.000 0.272 256 L C -1.045 175.780 176.870 -0.075 0.000 1.189 256 L CA -1.530 53.252 54.840 -0.096 0.000 0.846 256 L CB 0.028 42.054 42.059 -0.054 0.000 1.111 256 L HN 0.070 nan 8.230 nan 0.000 0.475 257 P HA -0.000 nan 4.420 nan 0.000 0.272 257 P C -0.462 176.854 177.300 0.027 0.000 1.240 257 P CA -0.476 62.648 63.100 0.041 0.000 0.791 257 P CB 0.790 32.628 31.700 0.230 0.000 0.978 258 S N 0.345 116.063 115.700 0.029 0.000 2.575 258 S HA 0.250 4.730 4.470 0.017 0.000 0.295 258 S C 1.411 176.016 174.600 0.008 0.000 1.267 258 S CA 0.909 59.116 58.200 0.012 0.000 1.074 258 S CB -1.591 61.616 63.200 0.012 0.000 0.829 258 S HN 0.939 nan 8.310 nan 0.000 0.497 259 G N 3.442 112.242 108.800 -0.001 0.000 2.148 259 G HA2 -0.259 3.711 3.960 0.017 0.000 0.254 259 G HA3 -0.259 3.711 3.960 0.017 0.000 0.254 259 G C 1.000 175.895 174.900 -0.008 0.000 0.981 259 G CA 0.574 45.670 45.100 -0.007 0.000 0.670 259 G HN 1.472 nan 8.290 nan 0.000 0.528 260 A N -0.429 122.387 122.820 -0.006 0.000 1.892 260 A HA 0.190 4.520 4.320 0.017 0.000 0.218 260 A C 1.425 179.002 177.584 -0.012 0.000 1.188 260 A CA 1.476 53.506 52.037 -0.012 0.000 0.631 260 A CB -0.158 18.831 19.000 -0.017 0.000 0.822 260 A HN 0.922 nan 8.150 nan 0.000 0.447 261 I N -0.354 120.211 120.570 -0.009 0.000 2.441 261 I HA 0.490 4.670 4.170 0.017 0.000 0.287 261 I C 0.806 176.918 176.117 -0.010 0.000 1.049 261 I CA 0.753 62.049 61.300 -0.006 0.000 1.381 261 I CB 0.658 38.655 38.000 -0.005 0.000 1.409 261 I HN 0.568 nan 8.210 nan 0.000 0.523 262 G N 7.037 115.830 108.800 -0.011 0.000 2.371 262 G HA2 -0.031 3.939 3.960 0.017 0.000 0.663 262 G HA3 -0.031 3.939 3.960 0.017 0.000 0.663 262 G C -3.143 171.743 174.900 -0.022 0.000 1.311 262 G CA -1.195 43.895 45.100 -0.017 0.000 0.985 262 G HN 0.405 nan 8.290 nan 0.000 0.566 263 P HA 0.446 nan 4.420 nan 0.000 0.269 263 P C 0.526 177.805 177.300 -0.034 0.000 1.217 263 P CA 0.783 63.861 63.100 -0.036 0.000 0.783 263 P CB 0.809 32.486 31.700 -0.039 0.000 0.898 264 G N -0.401 108.376 108.800 -0.038 0.000 2.473 264 G HA2 0.580 4.550 3.960 0.017 0.000 0.321 264 G HA3 0.580 4.550 3.960 0.017 0.000 0.321 264 G C -0.724 174.150 174.900 -0.043 0.000 1.200 264 G CA -0.608 44.470 45.100 -0.038 0.000 0.963 264 G HN 0.614 nan 8.290 nan 0.000 0.483 265 A N 0.344 123.136 122.820 -0.046 0.000 2.466 265 A HA 0.426 4.756 4.320 0.017 0.000 0.238 265 A C 0.619 178.172 177.584 -0.052 0.000 1.074 265 A CA -0.100 51.907 52.037 -0.049 0.000 0.774 265 A CB 0.185 19.153 19.000 -0.054 0.000 1.015 265 A HN 0.756 nan 8.150 nan 0.000 0.498 266 E N 0.850 121.020 120.200 -0.049 0.000 2.415 266 E HA 0.352 4.712 4.350 0.017 0.000 0.263 266 E C 0.391 176.956 176.600 -0.057 0.000 0.995 266 E CA 0.008 56.379 56.400 -0.048 0.000 0.915 266 E CB 0.439 30.114 29.700 -0.041 0.000 0.951 266 E HN 0.790 nan 8.360 nan 0.000 0.449 267 A N 3.795 126.580 122.820 -0.059 0.000 2.477 267 A HA 0.360 4.690 4.320 0.017 0.000 0.246 267 A C -0.100 177.441 177.584 -0.071 0.000 1.078 267 A CA -0.103 51.891 52.037 -0.072 0.000 0.770 267 A CB 0.215 19.171 19.000 -0.072 0.000 1.011 267 A HN 0.555 nan 8.150 nan 0.000 0.494 268 V N -0.421 119.438 119.914 -0.092 0.000 3.141 268 V HA 0.747 4.878 4.120 0.017 0.000 0.312 268 V C -2.998 173.027 176.094 -0.115 0.000 1.157 268 V CA -2.717 59.530 62.300 -0.089 0.000 1.041 268 V CB 1.196 32.968 31.823 -0.084 0.000 1.071 268 V HN 0.659 nan 8.190 nan 0.000 0.441 269 P HA 0.225 nan 4.420 nan 0.000 0.262 269 P C -0.332 176.875 177.300 -0.156 0.000 1.182 269 P CA 0.284 63.320 63.100 -0.106 0.000 0.761 269 P CB 0.153 31.812 31.700 -0.068 0.000 0.795 270 L N 1.897 123.011 121.223 -0.182 0.000 2.464 270 L HA 0.393 4.744 4.340 0.017 0.000 0.264 270 L C 0.891 177.539 176.870 -0.371 0.000 1.199 270 L CA 0.417 55.073 54.840 -0.307 0.000 0.818 270 L CB 0.477 42.401 42.059 -0.225 0.000 1.102 270 L HN 0.372 nan 8.230 nan 0.000 0.473 271 S N 0.730 116.017 115.700 -0.688 0.000 2.536 271 S HA 0.730 5.210 4.470 0.017 0.000 0.271 271 S C -1.340 172.684 174.600 -0.960 0.000 1.134 271 S CA -0.522 57.338 58.200 -0.566 0.000 0.897 271 S CB 0.839 63.863 63.200 -0.293 0.000 1.094 271 S HN 0.302 nan 8.310 nan 0.000 0.473 272 F N 2.045 121.879 119.950 -0.194 0.000 2.556 272 F HA 0.699 5.235 4.527 0.015 0.000 0.314 272 F C 0.558 176.255 175.800 -0.172 0.000 1.106 272 F CA -0.830 56.983 58.000 -0.312 0.000 0.911 272 F CB 1.694 40.242 39.000 -0.752 0.000 1.190 272 F HN 0.707 nan 8.300 nan 0.000 0.448 273 A N 1.426 124.259 122.820 0.021 0.000 2.498 273 A HA 0.297 4.627 4.320 0.017 0.000 0.239 273 A C 1.111 178.738 177.584 0.071 0.000 1.068 273 A CA 0.030 52.085 52.037 0.029 0.000 0.766 273 A CB 0.121 19.131 19.000 0.016 0.000 1.003 273 A HN 0.879 nan 8.150 nan 0.000 0.497 274 S N 0.610 116.349 115.700 0.064 0.000 2.419 274 S HA -0.147 4.333 4.470 0.017 0.000 0.233 274 S C 2.170 176.810 174.600 0.066 0.000 1.016 274 S CA 1.813 60.059 58.200 0.075 0.000 0.974 274 S CB -0.400 62.833 63.200 0.056 0.000 0.786 274 S HN 1.070 nan 8.310 nan 0.000 0.492 275 T N -0.451 114.132 114.554 0.049 0.000 2.915 275 T HA 0.072 4.433 4.350 0.017 0.000 0.269 275 T C 0.705 175.432 174.700 0.044 0.000 1.071 275 T CA 0.396 62.518 62.100 0.037 0.000 1.132 275 T CB -0.401 68.482 68.868 0.025 0.000 0.878 275 T HN 0.306 nan 8.240 nan 0.000 0.479 276 M N 4.218 123.860 119.600 0.070 0.000 2.194 276 M HA 0.239 4.729 4.480 0.017 0.000 0.347 276 M C -0.175 176.208 176.300 0.139 0.000 1.439 276 M CA -0.371 54.981 55.300 0.087 0.000 1.131 276 M CB 0.564 33.225 32.600 0.101 0.000 1.733 276 M HN 0.358 nan 8.290 nan 0.000 0.467 277 T N 4.341 118.912 114.554 0.028 0.000 2.897 277 T HA 0.565 4.925 4.350 0.017 0.000 0.294 277 T C -2.441 172.179 174.700 -0.132 0.000 1.004 277 T CA -1.467 60.609 62.100 -0.041 0.000 1.106 277 T CB 0.438 69.254 68.868 -0.086 0.000 0.949 277 T HN 0.505 nan 8.240 nan 0.000 0.520 278 P HA 0.260 nan 4.420 nan 0.000 0.274 278 P C -0.529 176.562 177.300 -0.348 0.000 1.231 278 P CA -0.667 62.127 63.100 -0.510 0.000 0.790 278 P CB 0.337 31.548 31.700 -0.814 0.000 0.951 279 F N 0.533 120.362 119.950 -0.202 0.000 2.563 279 F HA 0.069 4.606 4.527 0.016 0.000 0.363 279 F C 1.426 177.052 175.800 -0.291 0.000 1.123 279 F CA 0.038 57.907 58.000 -0.219 0.000 1.307 279 F CB -0.232 38.570 39.000 -0.330 0.000 1.115 279 F HN 0.099 nan 8.300 nan 0.000 0.592 280 L N 3.856 125.022 121.223 -0.096 0.000 2.525 280 L HA -0.007 4.343 4.340 0.017 0.000 0.278 280 L C -0.085 176.641 176.870 -0.239 0.000 1.218 280 L CA 0.036 54.769 54.840 -0.178 0.000 0.878 280 L CB 0.065 42.028 42.059 -0.160 0.000 1.127 280 L HN 0.419 nan 8.230 nan 0.000 0.492 281 L N 3.435 124.599 121.223 -0.099 0.000 2.349 281 L HA 0.341 4.692 4.340 0.017 0.000 0.275 281 L C 0.728 177.677 176.870 0.132 0.000 1.115 281 L CA -0.391 54.438 54.840 -0.019 0.000 0.820 281 L CB 1.009 43.054 42.059 -0.022 0.000 1.135 281 L HN 0.721 nan 8.230 nan 0.000 0.445 282 A N 1.606 124.569 122.820 0.239 0.000 2.540 282 A HA 0.216 4.547 4.320 0.017 0.000 0.239 282 A C 1.022 178.701 177.584 0.160 0.000 1.061 282 A CA 0.335 52.557 52.037 0.309 0.000 0.758 282 A CB 0.007 19.148 19.000 0.236 0.000 0.991 282 A HN 0.878 nan 8.150 nan 0.000 0.502 283 T N 0.138 114.771 114.554 0.132 0.000 3.069 283 T HA 0.104 4.464 4.350 0.017 0.000 0.252 283 T C 0.436 175.163 174.700 0.046 0.000 1.053 283 T CA -0.309 61.836 62.100 0.075 0.000 0.964 283 T CB -0.515 68.391 68.868 0.064 0.000 1.005 283 T HN 0.644 nan 8.240 nan 0.000 0.532 284 N N 2.422 121.148 118.700 0.044 0.000 2.407 284 N HA 0.300 5.050 4.740 0.017 0.000 0.250 284 N C 0.446 175.983 175.510 0.044 0.000 1.236 284 N CA 0.117 53.187 53.050 0.034 0.000 0.879 284 N CB 0.621 39.126 38.487 0.030 0.000 1.088 284 N HN 0.515 nan 8.380 nan 0.000 0.450 285 A N 3.379 126.226 122.820 0.046 0.000 2.507 285 A HA 0.136 4.467 4.320 0.017 0.000 0.235 285 A C -1.832 175.805 177.584 0.088 0.000 1.070 285 A CA -0.799 51.273 52.037 0.059 0.000 0.768 285 A CB -0.362 18.675 19.000 0.063 0.000 1.011 285 A HN 0.469 nan 8.150 nan 0.000 0.502 286 P HA 0.042 nan 4.420 nan 0.000 0.267 286 P C -0.672 176.752 177.300 0.207 0.000 1.205 286 P CA 0.292 63.469 63.100 0.128 0.000 0.765 286 P CB 0.173 31.923 31.700 0.082 0.000 0.828 287 Y N 5.730 126.084 120.300 0.091 0.000 2.597 287 Y HA 0.193 4.753 4.550 0.016 0.000 0.336 287 Y C -0.461 175.544 175.900 0.175 0.000 1.216 287 Y CA 0.262 58.410 58.100 0.081 0.000 1.463 287 Y CB 0.191 38.690 38.460 0.065 0.000 1.303 287 Y HN 0.457 nan 8.280 nan 0.000 0.576 288 Y N 2.782 122.558 120.300 -0.873 0.000 2.544 288 Y HA 0.783 5.343 4.550 0.017 0.000 0.342 288 Y C -0.970 174.344 175.900 -0.976 0.000 1.062 288 Y CA -1.797 55.817 58.100 -0.810 0.000 1.023 288 Y CB 0.371 38.661 38.460 -0.283 0.000 1.308 288 Y HN 0.858 nan 8.280 nan 0.000 0.457 289 A N 2.429 124.896 122.820 -0.588 0.000 2.520 289 A HA 0.330 4.660 4.320 0.017 0.000 0.245 289 A C 0.165 177.594 177.584 -0.259 0.000 1.072 289 A CA -0.087 51.718 52.037 -0.387 0.000 0.761 289 A CB 0.160 19.024 19.000 -0.226 0.000 1.004 289 A HN 0.946 nan 8.150 nan 0.000 0.499 290 Q N 0.094 119.752 119.800 -0.237 0.000 2.113 290 Q HA 0.105 4.455 4.340 0.017 0.000 0.225 290 Q C -0.822 175.129 176.000 -0.082 0.000 0.786 290 Q CA -0.001 55.702 55.803 -0.167 0.000 0.989 290 Q CB 0.918 29.495 28.738 -0.268 0.000 1.174 290 Q HN 0.791 nan 8.270 nan 0.000 0.470 291 D N 1.954 122.315 120.400 -0.065 0.000 2.613 291 D HA 0.176 4.827 4.640 0.017 0.000 0.312 291 D C -2.193 174.086 176.300 -0.036 0.000 1.202 291 D CA -1.314 52.665 54.000 -0.034 0.000 0.825 291 D CB 0.883 41.675 40.800 -0.012 0.000 1.113 291 D HN 0.064 nan 8.370 nan 0.000 0.502 292 P HA 0.342 nan 4.420 nan 0.000 0.280 292 P C -0.047 177.216 177.300 -0.061 0.000 1.272 292 P CA -0.443 62.632 63.100 -0.041 0.000 0.819 292 P CB 0.671 32.354 31.700 -0.028 0.000 1.122 293 T N -1.033 113.504 114.554 -0.029 0.000 2.903 293 T HA 0.295 4.655 4.350 0.017 0.000 0.314 293 T C 0.527 175.198 174.700 -0.048 0.000 1.078 293 T CA -0.557 61.542 62.100 -0.001 0.000 1.114 293 T CB 0.017 68.925 68.868 0.067 0.000 0.987 293 T HN 0.255 nan 8.240 nan 0.000 0.548 294 L N 1.867 123.027 121.223 -0.104 0.000 2.325 294 L HA 0.613 4.963 4.340 0.017 0.000 0.279 294 L C 1.269 178.096 176.870 -0.072 0.000 1.054 294 L CA -1.151 53.549 54.840 -0.233 0.000 0.804 294 L CB 1.038 42.631 42.059 -0.777 0.000 1.200 294 L HN 0.976 nan 8.230 nan 0.000 0.436 295 G N 1.188 109.979 108.800 -0.016 0.000 2.580 295 G HA2 0.315 4.285 3.960 0.017 0.000 0.278 295 G HA3 0.315 4.285 3.960 0.017 0.000 0.278 295 G C -1.643 173.330 174.900 0.122 0.000 1.212 295 G CA -0.927 44.213 45.100 0.066 0.000 0.939 295 G HN 0.494 nan 8.290 nan 0.000 0.513 296 P HA -0.109 nan 4.420 nan 0.000 0.219 296 P C 0.729 178.141 177.300 0.186 0.000 1.146 296 P CA 1.184 64.376 63.100 0.152 0.000 0.808 296 P CB 0.166 31.922 31.700 0.093 0.000 0.779 297 N N -0.878 117.937 118.700 0.191 0.000 2.270 297 N HA 0.043 4.793 4.740 0.017 0.000 0.198 297 N C 0.074 175.766 175.510 0.304 0.000 1.117 297 N CA -0.273 52.925 53.050 0.247 0.000 0.845 297 N CB 0.140 38.768 38.487 0.234 0.000 0.980 297 N HN 0.126 nan 8.380 nan 0.000 0.486 298 D N 0.000 120.539 120.400 0.232 0.000 6.856 298 D HA 0.000 4.650 4.640 0.017 0.000 0.175 298 D CA 0.000 54.113 54.000 0.188 0.000 0.868 298 D CB 0.000 40.870 40.800 0.116 0.000 0.688 298 D HN 0.000 nan 8.370 nan 0.000 0.683