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 1fzw_1_H DATA FIRST_RESID 2 DATA SEQUENCE KRKGIILAGG SGTRLHPATL AISKQLLPVY DKPMIYYPLS TLMLAGIREI DATA SEQUENCE LIISTPQDTP RFQQLLGDGS NWGLDLQYAV QPSPDGLAQA FLIGESFIGN DATA SEQUENCE DLSALVLGDN LYYGHDFHEL LGSASQRQTG ASVFAYHVLD PERYGVVEFD DATA SEQUENCE QGGKAISLEE KPLEPKSNYA VTGLYFYDQQ VVDIARDLKP SPRGELEITD DATA SEQUENCE VNRAYLERGQ LSVEIMGRGY AWLDTGTHDS LLEAGQFIAT LENRQGLKVA DATA SEQUENCE CPEEIAYRQK WIDAAQLEKL AAPLAKNGYG QYLKRLLTET VY 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.610 176.600 0.016 0.000 0.988 2 K CA 0.000 56.291 56.287 0.008 0.000 0.838 2 K CB 0.000 32.491 32.500 -0.015 0.000 1.064 3 R N 1.612 122.135 120.500 0.038 0.000 2.637 3 R HA 0.397 4.737 4.340 0.000 0.000 0.291 3 R C -1.006 175.323 176.300 0.049 0.000 0.963 3 R CA -0.871 55.265 56.100 0.060 0.000 0.901 3 R CB 1.603 31.972 30.300 0.116 0.000 1.160 3 R HN 0.656 nan 8.270 nan 0.000 0.457 4 K N 1.144 121.568 120.400 0.039 0.000 2.110 4 K HA 0.390 4.710 4.320 0.000 0.000 0.263 4 K C -0.199 176.513 176.600 0.187 0.000 0.975 4 K CA -0.640 55.684 56.287 0.061 0.000 0.895 4 K CB 1.913 34.340 32.500 -0.121 0.000 1.060 4 K HN 0.720 nan 8.250 nan 0.000 0.448 5 G N 2.034 110.984 108.800 0.251 0.000 2.416 5 G HA2 0.621 4.582 3.960 0.000 0.000 0.329 5 G HA3 0.621 4.582 3.960 0.000 0.000 0.329 5 G C -0.652 174.324 174.900 0.127 0.000 1.173 5 G CA -0.695 44.495 45.100 0.150 0.000 0.929 5 G HN 0.468 nan 8.290 nan 0.000 0.475 6 I N 1.578 122.159 120.570 0.019 0.000 2.465 6 I HA 0.356 4.526 4.170 0.000 0.000 0.291 6 I C -0.489 175.567 176.117 -0.102 0.000 1.014 6 I CA -0.705 60.526 61.300 -0.116 0.000 1.093 6 I CB 2.290 40.192 38.000 -0.163 0.000 1.267 6 I HN 0.195 nan 8.210 nan 0.000 0.431 7 I N 6.513 126.999 120.570 -0.141 0.000 2.312 7 I HA 0.219 4.390 4.170 0.000 0.000 0.290 7 I C -0.562 175.475 176.117 -0.134 0.000 1.008 7 I CA -0.659 60.580 61.300 -0.103 0.000 1.226 7 I CB 1.462 39.401 38.000 -0.102 0.000 1.371 7 I HN 0.324 nan 8.210 nan 0.000 0.468 8 L N 7.522 128.699 121.223 -0.077 0.000 2.255 8 L HA 0.533 4.873 4.340 0.000 0.000 0.289 8 L C 0.386 177.225 176.870 -0.051 0.000 1.046 8 L CA 0.099 54.891 54.840 -0.081 0.000 0.816 8 L CB 0.918 42.945 42.059 -0.054 0.000 1.197 8 L HN 0.683 nan 8.230 nan 0.000 0.427 9 A N 4.309 127.067 122.820 -0.103 0.000 3.113 9 A HA 0.733 5.053 4.320 0.000 0.000 0.307 9 A C 0.449 178.047 177.584 0.024 0.000 1.025 9 A CA 0.133 52.127 52.037 -0.073 0.000 1.012 9 A CB -0.404 18.377 19.000 -0.366 0.000 1.085 9 A HN 0.788 nan 8.150 nan 0.000 0.519 10 G N -0.404 108.421 108.800 0.042 0.000 3.099 10 G HA2 0.740 4.700 3.960 0.000 0.000 0.151 10 G HA3 0.740 4.700 3.960 0.000 0.000 0.151 10 G C 0.590 175.535 174.900 0.075 0.000 1.265 10 G CA -0.225 44.916 45.100 0.068 0.000 0.981 10 G HN 1.832 nan 8.290 nan 0.000 0.601 11 G N -1.769 107.063 108.800 0.054 0.000 2.781 11 G HA2 0.169 4.129 3.960 0.000 0.000 0.683 11 G HA3 0.169 4.129 3.960 0.000 0.000 0.683 11 G C 0.965 175.889 174.900 0.040 0.000 1.390 11 G CA 0.715 45.839 45.100 0.040 0.000 0.850 11 G HN 1.752 nan 8.290 nan 0.000 0.557 12 S N -0.604 115.102 115.700 0.011 0.000 2.446 12 S HA 0.356 4.826 4.470 0.000 0.000 0.225 12 S C 2.435 177.021 174.600 -0.024 0.000 1.016 12 S CA 1.400 59.598 58.200 -0.003 0.000 0.943 12 S CB 0.012 63.187 63.200 -0.042 0.000 0.786 12 S HN 2.867 nan 8.310 nan 0.000 0.508 13 G N 1.409 110.187 108.800 -0.036 0.000 2.258 13 G HA2 -0.323 3.637 3.960 0.000 0.000 0.274 13 G HA3 -0.323 3.637 3.960 0.000 0.000 0.274 13 G C 0.668 175.454 174.900 -0.190 0.000 1.021 13 G CA 0.812 45.887 45.100 -0.041 0.000 0.798 13 G HN 0.597 nan 8.290 nan 0.000 0.507 14 T N 0.010 114.350 114.554 -0.357 0.000 2.746 14 T HA -0.102 4.248 4.350 0.000 0.000 0.267 14 T C 2.365 176.832 174.700 -0.388 0.000 1.039 14 T CA 1.380 63.067 62.100 -0.688 0.000 1.142 14 T CB -0.175 68.444 68.868 -0.414 0.000 0.866 14 T HN 0.596 nan 8.240 nan 0.000 0.444 15 R N 0.898 121.260 120.500 -0.231 0.000 2.159 15 R HA 0.028 4.368 4.340 0.000 0.000 0.237 15 R C 1.643 177.777 176.300 -0.276 0.000 1.131 15 R CA 0.867 56.841 56.100 -0.211 0.000 0.982 15 R CB -0.588 29.593 30.300 -0.199 0.000 0.868 15 R HN 0.409 nan 8.270 nan 0.000 0.453 16 L N 0.780 121.913 121.223 -0.150 0.000 2.685 16 L HA 0.121 4.461 4.340 0.000 0.000 0.233 16 L C -0.058 177.019 176.870 0.344 0.000 1.173 16 L CA -0.356 54.507 54.840 0.038 0.000 0.961 16 L CB -0.229 41.875 42.059 0.075 0.000 1.217 16 L HN 0.042 nan 8.230 nan 0.000 0.478 17 H N 0.724 119.864 119.070 0.117 0.000 2.690 17 H HA 0.145 4.702 4.556 0.000 0.000 0.365 17 H C -1.409 174.015 175.328 0.160 0.000 1.142 17 H CA -2.110 54.004 56.048 0.110 0.000 1.417 17 H CB 0.516 30.314 29.762 0.060 0.000 1.446 17 H HN -0.093 nan 8.280 nan 0.000 0.599 18 P HA 0.160 nan 4.420 nan 0.000 0.262 18 P C 0.845 178.162 177.300 0.028 0.000 1.304 18 P CA 0.312 63.419 63.100 0.012 0.000 0.859 18 P CB 0.127 31.806 31.700 -0.034 0.000 1.310 19 A N 1.175 124.056 122.820 0.102 0.000 1.917 19 A HA -0.174 4.146 4.320 0.000 0.000 0.219 19 A C 2.008 179.646 177.584 0.090 0.000 1.182 19 A CA 2.587 54.671 52.037 0.079 0.000 0.633 19 A CB -1.802 17.270 19.000 0.119 0.000 0.819 19 A HN 0.372 nan 8.150 nan 0.000 0.448 20 T N -2.507 112.140 114.554 0.156 0.000 3.144 20 T HA 0.334 4.684 4.350 0.000 0.000 0.249 20 T C 1.476 176.230 174.700 0.090 0.000 1.089 20 T CA 0.291 62.472 62.100 0.136 0.000 0.989 20 T CB -0.221 68.758 68.868 0.184 0.000 0.992 20 T HN 0.271 nan 8.240 nan 0.000 0.540 21 L N 0.591 121.802 121.223 -0.020 0.000 2.021 21 L HA -0.160 4.180 4.340 0.000 0.000 0.215 21 L C 2.805 179.638 176.870 -0.062 0.000 1.074 21 L CA 1.944 56.691 54.840 -0.154 0.000 0.760 21 L CB -0.444 41.490 42.059 -0.208 0.000 0.889 21 L HN 0.504 nan 8.230 nan 0.000 0.433 22 A N -2.071 120.729 122.820 -0.033 0.000 2.308 22 A HA 0.310 4.630 4.320 0.000 0.000 0.217 22 A C 0.350 177.927 177.584 -0.011 0.000 1.216 22 A CA 0.022 52.045 52.037 -0.023 0.000 0.864 22 A CB 0.257 19.240 19.000 -0.029 0.000 0.902 22 A HN 0.282 nan 8.150 nan 0.000 0.499 23 I N -1.909 118.664 120.570 0.006 0.000 2.828 23 I HA 0.273 4.443 4.170 0.000 0.000 0.295 23 I C -0.093 176.041 176.117 0.028 0.000 1.459 23 I CA -0.208 61.092 61.300 -0.000 0.000 1.015 23 I CB 1.970 39.956 38.000 -0.023 0.000 1.345 23 I HN -0.058 nan 8.210 nan 0.000 0.449 24 S N 5.055 120.766 115.700 0.019 0.000 2.558 24 S HA 0.077 4.547 4.470 0.000 0.000 0.288 24 S C 1.394 176.040 174.600 0.077 0.000 1.318 24 S CA 0.662 58.899 58.200 0.062 0.000 1.056 24 S CB 0.442 63.692 63.200 0.084 0.000 0.853 24 S HN 0.775 nan 8.310 nan 0.000 0.505 25 K N 2.841 123.302 120.400 0.101 0.000 2.052 25 K HA -0.250 4.070 4.320 0.000 0.000 0.215 25 K C 1.742 178.420 176.600 0.129 0.000 1.053 25 K CA 2.305 58.652 56.287 0.101 0.000 0.934 25 K CB -0.248 32.305 32.500 0.088 0.000 0.717 25 K HN 0.683 nan 8.250 nan 0.000 0.450 26 Q N 0.101 120.021 119.800 0.200 0.000 2.488 26 Q HA 0.066 4.406 4.340 0.000 0.000 0.211 26 Q C 1.542 177.709 176.000 0.279 0.000 0.967 26 Q CA 0.578 56.556 55.803 0.291 0.000 0.926 26 Q CB 0.258 29.266 28.738 0.450 0.000 0.992 26 Q HN 0.371 nan 8.270 nan 0.000 0.506 27 L N -0.619 120.676 121.223 0.120 0.000 2.477 27 L HA 0.160 4.500 4.340 0.000 0.000 0.220 27 L C 0.191 177.074 176.870 0.021 0.000 1.106 27 L CA -0.115 54.724 54.840 -0.002 0.000 0.851 27 L CB 0.144 42.117 42.059 -0.145 0.000 0.994 27 L HN 0.185 nan 8.230 nan 0.000 0.462 28 L N 1.456 122.710 121.223 0.051 0.000 2.485 28 L HA 0.092 4.432 4.340 0.000 0.000 0.275 28 L C -2.035 174.867 176.870 0.053 0.000 1.207 28 L CA -1.603 53.263 54.840 0.043 0.000 0.855 28 L CB -0.093 42.000 42.059 0.057 0.000 1.114 28 L HN -0.170 nan 8.230 nan 0.000 0.485 29 P HA 0.125 nan 4.420 nan 0.000 0.274 29 P C -0.903 176.449 177.300 0.087 0.000 1.231 29 P CA -0.295 62.833 63.100 0.047 0.000 0.790 29 P CB 0.981 32.679 31.700 -0.004 0.000 0.951 30 V N 5.018 125.026 119.914 0.157 0.000 2.313 30 V HA 0.162 4.282 4.120 0.000 0.000 0.278 30 V C 0.543 176.781 176.094 0.239 0.000 1.017 30 V CA 0.055 62.430 62.300 0.125 0.000 0.823 30 V CB -0.424 31.354 31.823 -0.074 0.000 1.010 30 V HN 0.701 nan 8.190 nan 0.000 0.443 31 Y N 4.716 125.053 120.300 0.063 0.000 2.740 31 Y HA -0.445 4.105 4.550 0.000 0.000 0.477 31 Y C 1.388 177.329 175.900 0.068 0.000 1.087 31 Y CA 2.652 60.789 58.100 0.061 0.000 2.923 31 Y CB -0.868 37.627 38.460 0.059 0.000 1.083 31 Y HN 0.752 nan 8.280 nan 0.000 0.601 32 D N 1.009 121.304 120.400 -0.174 0.000 2.500 32 D HA 0.215 4.855 4.640 0.000 0.000 0.217 32 D C -0.047 176.212 176.300 -0.068 0.000 1.159 32 D CA 0.528 54.363 54.000 -0.274 0.000 0.828 32 D CB 0.168 40.742 40.800 -0.378 0.000 1.039 32 D HN 0.710 nan 8.370 nan 0.000 0.512 33 K N -0.681 119.719 120.400 0.001 0.000 2.556 33 K HA 0.574 4.894 4.320 0.000 0.000 0.274 33 K C -3.419 173.069 176.600 -0.187 0.000 0.966 33 K CA -1.881 54.298 56.287 -0.180 0.000 0.865 33 K CB 1.809 34.250 32.500 -0.098 0.000 1.444 33 K HN -0.348 nan 8.250 nan 0.000 0.433 34 P HA 0.000 nan 4.420 nan 0.000 0.268 34 P C 0.623 177.988 177.300 0.107 0.000 1.205 34 P CA -0.289 62.702 63.100 -0.182 0.000 0.771 34 P CB 0.542 32.101 31.700 -0.235 0.000 0.858 35 M N 3.406 123.154 119.600 0.247 0.000 2.144 35 M HA -0.188 4.292 4.480 0.000 0.000 0.260 35 M C 1.668 178.249 176.300 0.470 0.000 1.067 35 M CA 1.868 57.396 55.300 0.380 0.000 1.095 35 M CB -0.426 32.313 32.600 0.231 0.000 1.365 35 M HN 0.313 nan 8.290 nan 0.000 0.406 36 I N -0.254 120.565 120.570 0.415 0.000 2.454 36 I HA -0.322 3.848 4.170 0.000 0.000 0.254 36 I C 1.518 177.928 176.117 0.489 0.000 1.156 36 I CA 1.085 62.643 61.300 0.431 0.000 1.433 36 I CB -0.193 38.086 38.000 0.464 0.000 1.082 36 I HN 0.293 nan 8.210 nan 0.000 0.432 37 Y N 0.152 120.583 120.300 0.219 0.000 2.241 37 Y HA -0.289 4.261 4.550 0.000 0.000 0.286 37 Y C 2.171 178.077 175.900 0.010 0.000 1.166 37 Y CA 1.293 59.438 58.100 0.074 0.000 1.203 37 Y CB -1.307 37.093 38.460 -0.100 0.000 0.977 37 Y HN 0.290 nan 8.280 nan 0.000 0.529 38 Y N -0.521 119.989 120.300 0.350 0.000 2.153 38 Y HA -0.088 4.462 4.550 0.000 0.000 0.289 38 Y C -0.141 175.933 175.900 0.289 0.000 1.127 38 Y CA 1.083 59.358 58.100 0.293 0.000 1.131 38 Y CB -1.890 36.720 38.460 0.250 0.000 0.995 38 Y HN 0.048 nan 8.280 nan 0.000 0.505 39 P HA -0.138 nan 4.420 nan 0.000 0.219 39 P C 1.765 179.202 177.300 0.229 0.000 1.150 39 P CA 1.100 64.388 63.100 0.314 0.000 0.814 39 P CB -0.011 31.842 31.700 0.255 0.000 0.787 40 L N 0.801 122.156 121.223 0.220 0.000 2.083 40 L HA -0.147 4.193 4.340 0.000 0.000 0.209 40 L C 2.325 179.296 176.870 0.169 0.000 1.083 40 L CA 2.486 57.431 54.840 0.176 0.000 0.752 40 L CB -1.402 40.772 42.059 0.191 0.000 0.899 40 L HN 0.001 nan 8.230 nan 0.000 0.433 41 S N -2.976 112.825 115.700 0.169 0.000 2.414 41 S HA -0.133 4.337 4.470 0.000 0.000 0.227 41 S C 1.853 176.569 174.600 0.193 0.000 1.022 41 S CA 1.151 59.440 58.200 0.148 0.000 0.958 41 S CB -1.042 62.223 63.200 0.108 0.000 0.797 41 S HN 0.493 nan 8.310 nan 0.000 0.493 42 T N 3.251 117.950 114.554 0.242 0.000 2.720 42 T HA 0.063 4.413 4.350 0.000 0.000 0.268 42 T C 1.689 176.433 174.700 0.074 0.000 1.037 42 T CA 1.576 63.799 62.100 0.205 0.000 1.144 42 T CB -0.564 68.461 68.868 0.260 0.000 0.864 42 T HN 0.321 nan 8.240 nan 0.000 0.444 43 L N 0.181 121.465 121.223 0.103 0.000 2.017 43 L HA -0.075 4.265 4.340 0.000 0.000 0.208 43 L C 2.675 179.644 176.870 0.165 0.000 1.073 43 L CA 1.373 56.272 54.840 0.098 0.000 0.745 43 L CB -0.556 41.557 42.059 0.090 0.000 0.894 43 L HN 0.306 nan 8.230 nan 0.000 0.432 44 M N -0.642 119.089 119.600 0.218 0.000 2.213 44 M HA -0.208 4.272 4.480 0.000 0.000 0.263 44 M C 2.183 178.612 176.300 0.215 0.000 1.062 44 M CA 1.637 57.145 55.300 0.346 0.000 1.105 44 M CB -0.342 32.470 32.600 0.353 0.000 1.385 44 M HN 0.217 nan 8.290 nan 0.000 0.417 45 L N -0.348 120.949 121.223 0.123 0.000 2.217 45 L HA -0.041 4.299 4.340 0.000 0.000 0.211 45 L C 2.477 179.309 176.870 -0.063 0.000 1.107 45 L CA 0.554 55.449 54.840 0.092 0.000 0.783 45 L CB -0.590 41.511 42.059 0.070 0.000 0.919 45 L HN 0.254 nan 8.230 nan 0.000 0.442 46 A N -0.275 122.516 122.820 -0.048 0.000 2.252 46 A HA 0.273 4.593 4.320 0.000 0.000 0.207 46 A C 1.715 179.347 177.584 0.079 0.000 1.194 46 A CA 0.728 52.742 52.037 -0.038 0.000 0.809 46 A CB -0.698 18.376 19.000 0.124 0.000 0.814 46 A HN 0.523 nan 8.150 nan 0.000 0.482 47 G N -1.096 107.817 108.800 0.189 0.000 2.141 47 G HA2 -0.220 3.740 3.960 0.000 0.000 0.242 47 G HA3 -0.220 3.740 3.960 0.000 0.000 0.242 47 G C 0.044 175.162 174.900 0.364 0.000 0.982 47 G CA 0.241 45.542 45.100 0.335 0.000 0.662 47 G HN 0.484 nan 8.290 nan 0.000 0.527 48 I N 0.149 120.903 120.570 0.306 0.000 2.315 48 I HA 0.406 4.576 4.170 0.000 0.000 0.291 48 I C 1.481 177.632 176.117 0.057 0.000 1.006 48 I CA -0.637 60.756 61.300 0.155 0.000 1.265 48 I CB 1.284 39.364 38.000 0.134 0.000 1.387 48 I HN 0.060 nan 8.210 nan 0.000 0.475 49 R N 3.351 123.775 120.500 -0.126 0.000 2.344 49 R HA 0.144 4.484 4.340 0.000 0.000 0.209 49 R C 0.228 176.450 176.300 -0.129 0.000 0.886 49 R CA 0.053 55.968 56.100 -0.307 0.000 1.040 49 R CB 0.586 30.505 30.300 -0.635 0.000 1.114 49 R HN 0.555 nan 8.270 nan 0.000 0.547 50 E N 1.692 121.877 120.200 -0.026 0.000 2.141 50 E HA 0.341 4.691 4.350 0.000 0.000 0.259 50 E C -1.206 175.543 176.600 0.248 0.000 0.883 50 E CA -0.289 56.155 56.400 0.074 0.000 0.744 50 E CB 0.785 30.498 29.700 0.020 0.000 1.150 50 E HN 0.043 nan 8.360 nan 0.000 0.420 51 I N 4.578 125.250 120.570 0.171 0.000 2.533 51 I HA 0.284 4.455 4.170 0.000 0.000 0.290 51 I C -1.055 174.853 176.117 -0.347 0.000 1.056 51 I CA -1.154 60.170 61.300 0.040 0.000 1.057 51 I CB 1.907 39.887 38.000 -0.034 0.000 1.240 51 I HN 0.490 nan 8.210 nan 0.000 0.423 52 L N 7.628 128.377 121.223 -0.791 0.000 2.295 52 L HA 0.591 4.931 4.340 0.000 0.000 0.285 52 L C -0.826 175.699 176.870 -0.575 0.000 1.035 52 L CA 0.016 54.260 54.840 -0.992 0.000 0.806 52 L CB 1.004 42.140 42.059 -1.538 0.000 1.214 52 L HN 0.389 nan 8.230 nan 0.000 0.426 53 I N 6.564 126.814 120.570 -0.534 0.000 2.339 53 I HA 0.369 4.539 4.170 0.000 0.000 0.290 53 I C -0.489 175.477 176.117 -0.251 0.000 0.994 53 I CA -0.316 60.754 61.300 -0.383 0.000 1.191 53 I CB 1.131 38.888 38.000 -0.405 0.000 1.343 53 I HN 0.501 nan 8.210 nan 0.000 0.458 54 I N 5.454 125.892 120.570 -0.220 0.000 2.404 54 I HA 0.481 4.651 4.170 0.000 0.000 0.293 54 I C 0.129 176.186 176.117 -0.099 0.000 0.992 54 I CA -0.019 61.200 61.300 -0.134 0.000 1.149 54 I CB 1.869 39.783 38.000 -0.143 0.000 1.315 54 I HN 0.539 nan 8.210 nan 0.000 0.446 55 S N 2.557 118.250 115.700 -0.011 0.000 2.757 55 S HA 0.506 4.976 4.470 0.000 0.000 0.285 55 S C -0.503 174.147 174.600 0.083 0.000 1.196 55 S CA -0.496 57.739 58.200 0.058 0.000 0.856 55 S CB 1.586 64.892 63.200 0.177 0.000 1.212 55 S HN 0.732 nan 8.310 nan 0.000 0.516 56 T N 0.915 115.537 114.554 0.114 0.000 2.813 56 T HA 0.379 4.729 4.350 0.000 0.000 0.297 56 T C -2.101 172.645 174.700 0.077 0.000 1.036 56 T CA -0.975 61.174 62.100 0.082 0.000 1.044 56 T CB 0.252 69.168 68.868 0.080 0.000 0.993 56 T HN 0.314 nan 8.240 nan 0.000 0.535 57 P HA -0.183 nan 4.420 nan 0.000 0.216 57 P C 1.915 179.237 177.300 0.036 0.000 1.150 57 P CA 1.165 64.288 63.100 0.039 0.000 0.843 57 P CB -0.030 31.686 31.700 0.027 0.000 0.787 58 Q N -0.751 119.071 119.800 0.037 0.000 2.245 58 Q HA -0.106 4.234 4.340 0.000 0.000 0.201 58 Q C 0.915 176.929 176.000 0.023 0.000 0.955 58 Q CA 1.543 57.359 55.803 0.023 0.000 0.870 58 Q CB -0.999 27.749 28.738 0.017 0.000 0.945 58 Q HN 0.264 nan 8.270 nan 0.000 0.461 59 D N 0.651 121.092 120.400 0.067 0.000 2.354 59 D HA 0.045 4.685 4.640 0.000 0.000 0.209 59 D C 1.292 177.694 176.300 0.170 0.000 1.015 59 D CA 0.620 54.659 54.000 0.065 0.000 0.867 59 D CB 0.324 41.216 40.800 0.153 0.000 0.933 59 D HN 0.222 nan 8.370 nan 0.000 0.520 60 T N 1.663 116.334 114.554 0.194 0.000 2.708 60 T HA -0.091 4.259 4.350 0.000 0.000 0.266 60 T C -0.838 173.889 174.700 0.046 0.000 1.037 60 T CA 1.091 63.316 62.100 0.208 0.000 1.146 60 T CB -0.921 68.023 68.868 0.128 0.000 0.865 60 T HN 0.155 nan 8.240 nan 0.000 0.435 61 P HA -0.043 nan 4.420 nan 0.000 0.216 61 P C 1.436 178.669 177.300 -0.112 0.000 1.150 61 P CA 1.148 64.192 63.100 -0.094 0.000 0.837 61 P CB -0.047 31.615 31.700 -0.064 0.000 0.786 62 R N -1.724 118.714 120.500 -0.103 0.000 2.092 62 R HA -0.036 4.304 4.340 0.000 0.000 0.231 62 R C 2.273 178.466 176.300 -0.179 0.000 1.119 62 R CA 1.199 57.194 56.100 -0.175 0.000 0.970 62 R CB -0.937 29.212 30.300 -0.252 0.000 0.864 62 R HN 0.241 nan 8.270 nan 0.000 0.440 63 F N 1.305 121.250 119.950 -0.008 0.000 2.186 63 F HA -0.178 4.349 4.527 0.000 0.000 0.299 63 F C 2.901 178.694 175.800 -0.013 0.000 1.090 63 F CA 1.275 59.321 58.000 0.076 0.000 1.307 63 F CB -0.140 38.980 39.000 0.200 0.000 1.019 63 F HN 0.092 nan 8.300 nan 0.000 0.489 64 Q N 0.577 120.259 119.800 -0.196 0.000 2.119 64 Q HA -0.272 4.068 4.340 0.000 0.000 0.201 64 Q C 2.250 178.102 176.000 -0.245 0.000 0.972 64 Q CA 1.626 57.033 55.803 -0.660 0.000 0.847 64 Q CB -0.194 27.982 28.738 -0.937 0.000 0.903 64 Q HN 0.549 nan 8.270 nan 0.000 0.433 65 Q N 0.069 119.778 119.800 -0.152 0.000 2.020 65 Q HA -0.208 4.132 4.340 0.000 0.000 0.202 65 Q C 2.138 178.108 176.000 -0.049 0.000 0.982 65 Q CA 1.557 57.303 55.803 -0.095 0.000 0.838 65 Q CB -0.214 28.472 28.738 -0.087 0.000 0.899 65 Q HN 0.456 nan 8.270 nan 0.000 0.423 66 L N 0.087 121.305 121.223 -0.007 0.000 2.083 66 L HA -0.083 4.257 4.340 0.000 0.000 0.209 66 L C 1.790 178.691 176.870 0.052 0.000 1.083 66 L CA 1.662 56.532 54.840 0.052 0.000 0.752 66 L CB -0.054 42.073 42.059 0.113 0.000 0.899 66 L HN 0.351 nan 8.230 nan 0.000 0.433 67 L N -1.903 119.357 121.223 0.061 0.000 2.575 67 L HA 0.400 4.740 4.340 0.000 0.000 0.228 67 L C 1.435 178.230 176.870 -0.125 0.000 1.075 67 L CA 0.223 55.034 54.840 -0.049 0.000 0.867 67 L CB -0.430 41.717 42.059 0.146 0.000 1.097 67 L HN 0.451 nan 8.230 nan 0.000 0.485 68 G N 2.080 110.872 108.800 -0.013 0.000 2.552 68 G HA2 -0.389 3.572 3.960 0.000 0.000 0.265 68 G HA3 -0.389 3.572 3.960 0.000 0.000 0.265 68 G C 0.263 175.217 174.900 0.090 0.000 1.234 68 G CA 0.401 45.488 45.100 -0.022 0.000 0.944 68 G HN 0.461 nan 8.290 nan 0.000 0.568 69 D N 0.486 120.900 120.400 0.023 0.000 2.349 69 D HA 0.366 5.006 4.640 0.000 0.000 0.215 69 D C 1.883 178.172 176.300 -0.019 0.000 1.016 69 D CA 1.453 55.488 54.000 0.058 0.000 0.870 69 D CB -0.267 40.554 40.800 0.035 0.000 0.917 69 D HN 2.253 nan 8.370 nan 0.000 0.524 70 G N 0.306 109.043 108.800 -0.106 0.000 2.195 70 G HA2 -0.384 3.577 3.960 0.000 0.000 0.246 70 G HA3 -0.384 3.577 3.960 0.000 0.000 0.246 70 G C 1.308 176.160 174.900 -0.080 0.000 0.984 70 G CA 0.959 45.974 45.100 -0.142 0.000 0.633 70 G HN 0.669 nan 8.290 nan 0.000 0.525 71 S N 0.869 116.535 115.700 -0.057 0.000 2.402 71 S HA -0.185 4.285 4.470 0.000 0.000 0.233 71 S C 1.923 176.540 174.600 0.029 0.000 1.030 71 S CA 1.789 59.985 58.200 -0.007 0.000 1.003 71 S CB -0.365 62.832 63.200 -0.005 0.000 0.813 71 S HN 0.489 nan 8.310 nan 0.000 0.477 72 N N 0.435 119.116 118.700 -0.032 0.000 2.381 72 N HA -0.026 4.714 4.740 0.000 0.000 0.182 72 N C 0.258 175.961 175.510 0.321 0.000 1.025 72 N CA 0.990 54.078 53.050 0.062 0.000 0.888 72 N CB -0.329 38.128 38.487 -0.051 0.000 0.965 72 N HN 0.669 nan 8.380 nan 0.000 0.438 73 W N -0.286 121.061 121.300 0.079 0.000 2.991 73 W HA 0.479 5.139 4.660 0.000 0.000 0.391 73 W C 1.107 177.718 176.519 0.152 0.000 1.054 73 W CA -0.383 57.032 57.345 0.116 0.000 1.856 73 W CB -0.821 28.696 29.460 0.096 0.000 1.132 73 W HN 0.054 nan 8.180 nan 0.000 0.601 74 G N 0.927 109.890 108.800 0.272 0.000 2.148 74 G HA2 -0.292 3.669 3.960 0.000 0.000 0.254 74 G HA3 -0.292 3.669 3.960 0.000 0.000 0.254 74 G C 0.032 174.911 174.900 -0.034 0.000 0.981 74 G CA 0.229 45.419 45.100 0.149 0.000 0.670 74 G HN 0.188 nan 8.290 nan 0.000 0.528 75 L N -0.363 120.874 121.223 0.022 0.000 2.331 75 L HA 0.744 5.084 4.340 0.000 0.000 0.268 75 L C -0.279 176.560 176.870 -0.051 0.000 1.015 75 L CA -0.993 53.819 54.840 -0.048 0.000 0.807 75 L CB 1.550 43.645 42.059 0.060 0.000 1.293 75 L HN 0.127 nan 8.230 nan 0.000 0.451 76 D N 1.648 122.013 120.400 -0.058 0.000 2.440 76 D HA 0.443 5.083 4.640 0.000 0.000 0.252 76 D C -1.209 175.075 176.300 -0.027 0.000 1.180 76 D CA -0.227 53.755 54.000 -0.029 0.000 0.894 76 D CB 0.708 41.495 40.800 -0.022 0.000 1.111 76 D HN 0.276 nan 8.370 nan 0.000 0.544 77 L N 2.467 123.649 121.223 -0.067 0.000 2.325 77 L HA 0.567 4.908 4.340 0.000 0.000 0.278 77 L C 0.408 177.138 176.870 -0.233 0.000 1.023 77 L CA -0.760 53.960 54.840 -0.200 0.000 0.811 77 L CB 1.795 43.699 42.059 -0.259 0.000 1.249 77 L HN 0.301 nan 8.230 nan 0.000 0.431 78 Q N 1.052 120.608 119.800 -0.407 0.000 2.587 78 Q HA 0.621 4.961 4.340 0.000 0.000 0.293 78 Q C -1.828 173.764 176.000 -0.680 0.000 1.083 78 Q CA -0.713 54.910 55.803 -0.300 0.000 0.792 78 Q CB 2.946 31.619 28.738 -0.109 0.000 1.484 78 Q HN 0.340 nan 8.270 nan 0.000 0.446 79 Y N -0.716 119.518 120.300 -0.111 0.000 2.553 79 Y HA 0.834 5.385 4.550 0.000 0.000 0.347 79 Y C -0.630 175.212 175.900 -0.096 0.000 1.019 79 Y CA -0.872 57.164 58.100 -0.106 0.000 1.032 79 Y CB 2.424 40.858 38.460 -0.043 0.000 1.284 79 Y HN 0.670 nan 8.280 nan 0.000 0.466 80 A N 0.946 123.791 122.820 0.042 0.000 2.606 80 A HA 0.801 5.122 4.320 0.000 0.000 0.293 80 A C -1.959 175.637 177.584 0.020 0.000 1.082 80 A CA -0.722 51.324 52.037 0.014 0.000 0.685 80 A CB 1.167 20.139 19.000 -0.046 0.000 1.284 80 A HN 0.455 nan 8.150 nan 0.000 0.408 81 V N 1.180 121.107 119.914 0.022 0.000 2.612 81 V HA 0.564 4.684 4.120 0.000 0.000 0.301 81 V C 0.123 176.222 176.094 0.007 0.000 1.046 81 V CA -0.327 61.987 62.300 0.025 0.000 0.946 81 V CB 1.623 33.464 31.823 0.030 0.000 1.003 81 V HN 0.914 nan 8.190 nan 0.000 0.459 82 Q N 5.517 125.323 119.800 0.009 0.000 2.357 82 Q HA 0.375 4.715 4.340 0.000 0.000 0.266 82 Q C -2.134 173.875 176.000 0.014 0.000 1.021 82 Q CA -1.656 54.149 55.803 0.003 0.000 0.784 82 Q CB 2.348 31.081 28.738 -0.007 0.000 1.243 82 Q HN 0.434 nan 8.270 nan 0.000 0.465 83 P HA -0.085 nan 4.420 nan 0.000 0.215 83 P C -0.078 177.232 177.300 0.017 0.000 1.157 83 P CA 0.761 63.870 63.100 0.016 0.000 0.863 83 P CB 0.329 32.036 31.700 0.013 0.000 0.787 84 S N -1.285 114.423 115.700 0.013 0.000 2.542 84 S HA 0.474 4.944 4.470 0.000 0.000 0.293 84 S C -2.731 171.876 174.600 0.012 0.000 1.089 84 S CA -2.194 56.014 58.200 0.014 0.000 0.961 84 S CB 1.025 64.231 63.200 0.011 0.000 1.062 84 S HN -0.163 nan 8.310 nan 0.000 0.483 85 P HA 0.251 nan 4.420 nan 0.000 0.241 85 P C -0.793 176.512 177.300 0.009 0.000 1.760 85 P CA -0.097 63.010 63.100 0.012 0.000 1.081 85 P CB -0.264 31.444 31.700 0.013 0.000 1.975 86 D N 1.317 121.721 120.400 0.006 0.000 2.325 86 D HA 0.289 4.929 4.640 0.000 0.000 0.225 86 D C 1.212 177.516 176.300 0.006 0.000 1.096 86 D CA 0.663 54.667 54.000 0.006 0.000 0.844 86 D CB 0.100 40.903 40.800 0.005 0.000 0.925 86 D HN 0.420 nan 8.370 nan 0.000 0.513 87 G N -0.006 108.798 108.800 0.006 0.000 2.697 87 G HA2 -0.153 3.807 3.960 0.000 0.000 0.684 87 G HA3 -0.153 3.807 3.960 0.000 0.000 0.684 87 G C 0.558 175.457 174.900 -0.001 0.000 1.274 87 G CA -0.789 44.316 45.100 0.008 0.000 0.806 87 G HN 0.132 nan 8.290 nan 0.000 0.644 88 L N 0.743 121.966 121.223 0.001 0.000 2.191 88 L HA 0.012 4.352 4.340 0.000 0.000 0.212 88 L C 3.050 179.894 176.870 -0.042 0.000 1.103 88 L CA 1.979 56.807 54.840 -0.021 0.000 0.769 88 L CB -0.593 41.461 42.059 -0.008 0.000 0.908 88 L HN 0.857 nan 8.230 nan 0.000 0.438 89 A N -0.539 122.284 122.820 0.005 0.000 2.119 89 A HA -0.121 4.199 4.320 0.000 0.000 0.217 89 A C 2.225 179.852 177.584 0.072 0.000 1.153 89 A CA 0.689 52.773 52.037 0.078 0.000 0.692 89 A CB -0.293 18.751 19.000 0.073 0.000 0.799 89 A HN 0.464 nan 8.150 nan 0.000 0.458 90 Q N -0.544 119.258 119.800 0.005 0.000 2.364 90 Q HA -0.110 4.230 4.340 0.000 0.000 0.209 90 Q C 2.262 178.222 176.000 -0.068 0.000 0.977 90 Q CA 0.844 56.642 55.803 -0.008 0.000 0.885 90 Q CB -0.350 28.379 28.738 -0.015 0.000 0.941 90 Q HN 0.725 nan 8.270 nan 0.000 0.464 91 A N 0.418 123.125 122.820 -0.187 0.000 1.986 91 A HA -0.195 4.125 4.320 0.000 0.000 0.220 91 A C 1.637 178.967 177.584 -0.423 0.000 1.171 91 A CA 1.279 53.100 52.037 -0.360 0.000 0.640 91 A CB -0.719 17.954 19.000 -0.544 0.000 0.811 91 A HN 0.354 nan 8.150 nan 0.000 0.451 92 F N -0.484 119.454 119.950 -0.020 0.000 2.293 92 F HA 0.030 4.557 4.527 0.000 0.000 0.297 92 F C 2.028 177.826 175.800 -0.004 0.000 1.089 92 F CA 0.776 58.766 58.000 -0.015 0.000 1.377 92 F CB -0.197 38.764 39.000 -0.066 0.000 1.051 92 F HN 0.103 nan 8.300 nan 0.000 0.511 93 L N -0.366 120.925 121.223 0.113 0.000 2.068 93 L HA -0.136 4.204 4.340 0.000 0.000 0.204 93 L C 2.275 179.170 176.870 0.040 0.000 1.076 93 L CA 1.133 56.014 54.840 0.069 0.000 0.753 93 L CB -0.660 41.426 42.059 0.045 0.000 0.910 93 L HN 0.078 nan 8.230 nan 0.000 0.439 94 I N 0.265 120.837 120.570 0.004 0.000 2.286 94 I HA -0.195 3.975 4.170 0.000 0.000 0.248 94 I C 2.091 178.211 176.117 0.005 0.000 1.115 94 I CA 1.544 62.838 61.300 -0.011 0.000 1.392 94 I CB -0.521 37.449 38.000 -0.049 0.000 1.065 94 I HN 0.289 nan 8.210 nan 0.000 0.418 95 G N -0.395 108.411 108.800 0.010 0.000 3.284 95 G HA2 -0.029 3.931 3.960 0.000 0.000 0.236 95 G HA3 -0.029 3.931 3.960 0.000 0.000 0.236 95 G C 1.210 176.219 174.900 0.181 0.000 1.158 95 G CA -0.136 45.016 45.100 0.086 0.000 0.774 95 G HN 0.384 nan 8.290 nan 0.000 0.545 96 E N 1.336 121.614 120.200 0.129 0.000 2.038 96 E HA -0.227 4.123 4.350 0.000 0.000 0.195 96 E C 2.630 179.294 176.600 0.106 0.000 1.000 96 E CA 1.829 58.302 56.400 0.121 0.000 0.803 96 E CB -0.099 29.651 29.700 0.084 0.000 0.750 96 E HN 0.441 nan 8.360 nan 0.000 0.448 97 S N -0.322 115.439 115.700 0.101 0.000 2.402 97 S HA -0.166 4.304 4.470 0.000 0.000 0.229 97 S C 1.930 176.591 174.600 0.102 0.000 1.021 97 S CA 0.839 59.088 58.200 0.082 0.000 0.974 97 S CB -0.602 62.640 63.200 0.069 0.000 0.800 97 S HN 0.477 nan 8.310 nan 0.000 0.484 98 F N 2.096 122.051 119.950 0.008 0.000 2.186 98 F HA 0.183 4.710 4.527 0.000 0.000 0.299 98 F C 1.792 177.600 175.800 0.012 0.000 1.090 98 F CA 1.046 59.046 58.000 -0.000 0.000 1.307 98 F CB -0.270 38.719 39.000 -0.019 0.000 1.019 98 F HN 0.177 nan 8.300 nan 0.000 0.489 99 I N -0.014 120.528 120.570 -0.047 0.000 2.406 99 I HA 0.012 4.182 4.170 0.000 0.000 0.249 99 I C 2.121 178.168 176.117 -0.116 0.000 1.122 99 I CA 0.777 62.006 61.300 -0.119 0.000 1.431 99 I CB -1.210 36.859 38.000 0.114 0.000 1.087 99 I HN 0.422 nan 8.210 nan 0.000 0.424 100 G N 1.626 110.398 108.800 -0.046 0.000 2.651 100 G HA2 -0.366 3.594 3.960 0.000 0.000 0.315 100 G HA3 -0.366 3.594 3.960 0.000 0.000 0.315 100 G C 0.462 175.349 174.900 -0.023 0.000 1.258 100 G CA 0.605 45.682 45.100 -0.037 0.000 1.002 100 G HN 0.377 nan 8.290 nan 0.000 0.551 101 N N 2.562 121.243 118.700 -0.032 0.000 2.320 101 N HA 0.206 4.946 4.740 0.000 0.000 0.237 101 N C -0.317 175.184 175.510 -0.015 0.000 1.129 101 N CA 0.310 53.350 53.050 -0.016 0.000 0.854 101 N CB 0.178 38.655 38.487 -0.016 0.000 1.083 101 N HN 0.482 nan 8.380 nan 0.000 0.504 102 D N 0.147 120.531 120.400 -0.025 0.000 2.385 102 D HA 0.302 4.942 4.640 0.000 0.000 0.254 102 D C 0.734 177.049 176.300 0.025 0.000 1.053 102 D CA -0.494 53.495 54.000 -0.018 0.000 0.992 102 D CB 2.097 42.859 40.800 -0.063 0.000 1.145 102 D HN -0.088 nan 8.370 nan 0.000 0.523 103 L N 0.666 121.913 121.223 0.040 0.000 2.467 103 L HA 0.122 4.462 4.340 0.000 0.000 0.270 103 L C 0.942 177.881 176.870 0.114 0.000 1.205 103 L CA 0.356 55.246 54.840 0.084 0.000 0.828 103 L CB 0.458 42.563 42.059 0.078 0.000 1.101 103 L HN 0.455 nan 8.230 nan 0.000 0.479 104 S N 0.613 116.421 115.700 0.180 0.000 2.685 104 S HA 0.933 5.403 4.470 0.000 0.000 0.282 104 S C -0.992 173.728 174.600 0.200 0.000 1.159 104 S CA -0.606 57.726 58.200 0.220 0.000 0.833 104 S CB 2.234 65.637 63.200 0.338 0.000 1.151 104 S HN 0.812 nan 8.310 nan 0.000 0.485 105 A N 0.280 123.178 122.820 0.129 0.000 2.488 105 A HA 0.762 5.082 4.320 0.000 0.000 0.298 105 A C -1.684 175.906 177.584 0.009 0.000 1.044 105 A CA -0.596 51.378 52.037 -0.106 0.000 0.693 105 A CB 1.489 20.178 19.000 -0.519 0.000 1.272 105 A HN 1.254 nan 8.150 nan 0.000 0.402 106 L N 2.638 123.907 121.223 0.075 0.000 2.341 106 L HA 0.836 5.177 4.340 0.000 0.000 0.278 106 L C -1.128 175.825 176.870 0.138 0.000 1.005 106 L CA -0.575 54.338 54.840 0.121 0.000 0.818 106 L CB 1.732 43.926 42.059 0.226 0.000 1.259 106 L HN 0.732 nan 8.230 nan 0.000 0.418 107 V N 6.122 126.087 119.914 0.085 0.000 2.680 107 V HA 0.525 4.645 4.120 0.000 0.000 0.309 107 V C -0.382 175.804 176.094 0.155 0.000 1.052 107 V CA -0.785 61.591 62.300 0.126 0.000 0.908 107 V CB 2.105 33.979 31.823 0.086 0.000 1.001 107 V HN 0.730 nan 8.190 nan 0.000 0.431 108 L N 5.586 126.940 121.223 0.218 0.000 2.380 108 L HA 0.347 4.688 4.340 0.000 0.000 0.273 108 L C 1.831 178.805 176.870 0.172 0.000 1.138 108 L CA 0.480 55.436 54.840 0.192 0.000 0.832 108 L CB 0.800 43.003 42.059 0.240 0.000 1.124 108 L HN 0.837 nan 8.230 nan 0.000 0.454 109 G N 1.267 110.141 108.800 0.124 0.000 2.501 109 G HA2 -0.224 3.736 3.960 0.000 0.000 0.220 109 G HA3 -0.224 3.736 3.960 0.000 0.000 0.220 109 G C 0.744 175.746 174.900 0.170 0.000 1.114 109 G CA 0.674 45.853 45.100 0.131 0.000 0.757 109 G HN 0.879 nan 8.290 nan 0.000 0.559 110 D N -0.795 119.697 120.400 0.152 0.000 2.462 110 D HA 0.049 4.689 4.640 0.000 0.000 0.221 110 D C 0.036 176.394 176.300 0.097 0.000 1.173 110 D CA -0.511 53.561 54.000 0.120 0.000 0.831 110 D CB -0.664 40.188 40.800 0.088 0.000 1.001 110 D HN 0.172 nan 8.370 nan 0.000 0.499 111 N N 0.650 119.444 118.700 0.158 0.000 2.430 111 N HA 0.431 5.171 4.740 0.000 0.000 0.292 111 N C -1.163 174.398 175.510 0.087 0.000 1.051 111 N CA -0.616 52.512 53.050 0.131 0.000 0.917 111 N CB 2.306 40.964 38.487 0.284 0.000 1.164 111 N HN 0.106 nan 8.380 nan 0.000 0.484 112 L N 3.031 124.181 121.223 -0.121 0.000 2.362 112 L HA 0.516 4.856 4.340 0.000 0.000 0.275 112 L C -1.673 175.053 176.870 -0.239 0.000 0.998 112 L CA -0.680 54.121 54.840 -0.064 0.000 0.820 112 L CB 1.030 42.948 42.059 -0.236 0.000 1.270 112 L HN 0.510 nan 8.230 nan 0.000 0.415 113 Y N 3.956 124.287 120.300 0.052 0.000 2.446 113 Y HA 0.537 5.087 4.550 0.000 0.000 0.345 113 Y C -1.023 174.756 175.900 -0.202 0.000 0.984 113 Y CA -0.523 57.447 58.100 -0.217 0.000 1.058 113 Y CB 1.942 40.014 38.460 -0.646 0.000 1.220 113 Y HN 0.499 nan 8.280 nan 0.000 0.455 114 Y N 0.923 121.146 120.300 -0.128 0.000 2.504 114 Y HA 0.832 5.382 4.550 0.000 0.000 0.344 114 Y C -0.419 175.552 175.900 0.118 0.000 1.023 114 Y CA -0.681 57.431 58.100 0.020 0.000 1.020 114 Y CB 2.223 40.817 38.460 0.223 0.000 1.282 114 Y HN 0.810 nan 8.280 nan 0.000 0.454 115 G N 2.508 110.824 108.800 -0.807 0.000 2.353 115 G HA2 0.167 4.127 3.960 0.000 0.000 0.308 115 G HA3 0.167 4.127 3.960 0.000 0.000 0.308 115 G C -2.279 172.528 174.900 -0.154 0.000 1.418 115 G CA -1.159 43.621 45.100 -0.534 0.000 0.966 115 G HN 1.022 nan 8.290 nan 0.000 0.638 116 H N 0.468 119.374 119.070 -0.274 0.000 2.764 116 H HA 0.474 5.030 4.556 0.000 0.000 0.341 116 H C 0.805 176.187 175.328 0.090 0.000 1.072 116 H CA 1.514 57.510 56.048 -0.086 0.000 1.444 116 H CB 0.798 30.485 29.762 -0.126 0.000 1.458 116 H HN 0.628 nan 8.280 nan 0.000 0.572 117 D N 2.919 123.017 120.400 -0.504 0.000 3.012 117 D HA -0.271 4.369 4.640 0.000 0.000 0.222 117 D C 0.803 177.188 176.300 0.141 0.000 1.167 117 D CA 0.971 54.831 54.000 -0.233 0.000 0.854 117 D CB -1.703 38.914 40.800 -0.305 0.000 1.107 117 D HN 0.505 nan 8.370 nan 0.000 0.421 118 F N 0.591 120.591 119.950 0.082 0.000 2.216 118 F HA -0.172 4.355 4.527 0.000 0.000 0.300 118 F C 2.260 178.001 175.800 -0.098 0.000 1.085 118 F CA 2.064 60.051 58.000 -0.021 0.000 1.326 118 F CB -0.221 38.778 39.000 -0.002 0.000 1.027 118 F HN 0.320 nan 8.300 nan 0.000 0.497 119 H N 0.183 119.242 119.070 -0.018 0.000 2.290 119 H HA -0.171 4.385 4.556 0.000 0.000 0.298 119 H C 1.828 177.051 175.328 -0.175 0.000 1.087 119 H CA 2.322 58.285 56.048 -0.140 0.000 1.291 119 H CB 0.065 29.784 29.762 -0.072 0.000 1.369 119 H HN 0.265 nan 8.280 nan 0.000 0.492 120 E N 0.384 120.487 120.200 -0.160 0.000 2.150 120 E HA -0.095 4.256 4.350 0.000 0.000 0.193 120 E C 2.237 178.724 176.600 -0.188 0.000 0.985 120 E CA 0.530 56.837 56.400 -0.154 0.000 0.814 120 E CB -0.189 29.481 29.700 -0.050 0.000 0.752 120 E HN 0.294 nan 8.360 nan 0.000 0.466 121 L N 0.189 121.300 121.223 -0.188 0.000 2.027 121 L HA -0.113 4.227 4.340 0.000 0.000 0.206 121 L C 1.838 178.540 176.870 -0.280 0.000 1.074 121 L CA 1.477 56.207 54.840 -0.184 0.000 0.745 121 L CB -0.226 41.709 42.059 -0.206 0.000 0.898 121 L HN 0.140 nan 8.230 nan 0.000 0.433 122 L N -0.820 120.092 121.223 -0.518 0.000 1.994 122 L HA -0.142 4.198 4.340 0.000 0.000 0.208 122 L C 2.583 179.193 176.870 -0.433 0.000 1.071 122 L CA 1.456 55.990 54.840 -0.510 0.000 0.745 122 L CB -1.634 40.020 42.059 -0.675 0.000 0.892 122 L HN 0.444 nan 8.230 nan 0.000 0.431 123 G N -0.799 107.744 108.800 -0.429 0.000 2.442 123 G HA2 -0.252 3.708 3.960 0.000 0.000 0.219 123 G HA3 -0.252 3.708 3.960 0.000 0.000 0.219 123 G C 1.729 176.468 174.900 -0.268 0.000 1.141 123 G CA 1.031 45.935 45.100 -0.327 0.000 0.763 123 G HN 0.358 nan 8.290 nan 0.000 0.554 124 S N 1.060 116.609 115.700 -0.250 0.000 2.359 124 S HA -0.056 4.414 4.470 0.000 0.000 0.224 124 S C 2.821 177.244 174.600 -0.294 0.000 1.035 124 S CA 1.326 59.399 58.200 -0.212 0.000 1.018 124 S CB -0.471 62.639 63.200 -0.150 0.000 0.876 124 S HN 0.608 nan 8.310 nan 0.000 0.448 125 A N 0.793 123.355 122.820 -0.430 0.000 1.877 125 A HA -0.083 4.237 4.320 0.000 0.000 0.216 125 A C 2.302 179.415 177.584 -0.786 0.000 1.186 125 A CA 1.954 53.573 52.037 -0.696 0.000 0.620 125 A CB -1.049 17.336 19.000 -1.024 0.000 0.822 125 A HN 0.449 nan 8.150 nan 0.000 0.443 126 S N -1.177 114.066 115.700 -0.762 0.000 2.402 126 S HA -0.152 4.318 4.470 0.000 0.000 0.229 126 S C 2.038 176.537 174.600 -0.169 0.000 1.021 126 S CA 1.504 59.475 58.200 -0.381 0.000 0.974 126 S CB -0.248 62.877 63.200 -0.126 0.000 0.800 126 S HN 0.675 nan 8.310 nan 0.000 0.484 127 Q N 0.024 119.712 119.800 -0.186 0.000 2.424 127 Q HA 0.177 4.517 4.340 0.000 0.000 0.204 127 Q C 0.280 176.222 176.000 -0.097 0.000 0.933 127 Q CA 0.060 55.798 55.803 -0.108 0.000 0.929 127 Q CB 0.268 28.945 28.738 -0.103 0.000 1.037 127 Q HN 0.368 nan 8.270 nan 0.000 0.511 128 R N 0.898 121.316 120.500 -0.135 0.000 2.585 128 R HA -0.045 4.295 4.340 0.000 0.000 0.275 128 R C 0.380 176.644 176.300 -0.060 0.000 1.018 128 R CA 0.593 56.629 56.100 -0.106 0.000 1.072 128 R CB 0.328 30.541 30.300 -0.146 0.000 0.953 128 R HN 0.261 nan 8.270 nan 0.000 0.419 129 Q N 0.463 120.242 119.800 -0.035 0.000 2.188 129 Q HA 0.098 4.439 4.340 0.000 0.000 0.212 129 Q C -0.169 175.835 176.000 0.006 0.000 0.846 129 Q CA 0.086 55.883 55.803 -0.010 0.000 0.989 129 Q CB 1.333 30.067 28.738 -0.007 0.000 1.114 129 Q HN 0.477 nan 8.270 nan 0.000 0.488 130 T N -1.306 113.250 114.554 0.002 0.000 2.840 130 T HA 0.540 4.890 4.350 0.000 0.000 0.317 130 T C -0.150 174.566 174.700 0.027 0.000 1.401 130 T CA 0.340 62.457 62.100 0.029 0.000 1.028 130 T CB 1.272 70.154 68.868 0.022 0.000 1.317 130 T HN 0.457 nan 8.240 nan 0.000 0.495 131 G N 1.615 110.478 108.800 0.105 0.000 2.598 131 G HA2 0.304 4.264 3.960 0.000 0.000 0.269 131 G HA3 0.304 4.264 3.960 0.000 0.000 0.269 131 G C 0.026 174.830 174.900 -0.161 0.000 1.289 131 G CA 0.000 45.177 45.100 0.127 0.000 0.926 131 G HN 1.671 nan 8.290 nan 0.000 0.567 132 A N -1.236 121.337 122.820 -0.412 0.000 2.380 132 A HA 0.913 5.233 4.320 0.000 0.000 0.315 132 A C -0.045 177.320 177.584 -0.365 0.000 1.101 132 A CA 0.643 52.321 52.037 -0.599 0.000 0.771 132 A CB 1.849 20.220 19.000 -1.048 0.000 1.287 132 A HN 1.874 nan 8.150 nan 0.000 0.436 133 S N -0.253 115.230 115.700 -0.361 0.000 2.538 133 S HA 0.711 5.181 4.470 0.000 0.000 0.288 133 S C -0.486 173.909 174.600 -0.342 0.000 1.108 133 S CA -0.361 57.630 58.200 -0.348 0.000 0.971 133 S CB 1.476 64.428 63.200 -0.413 0.000 1.041 133 S HN 1.804 nan 8.310 nan 0.000 0.483 134 V N -0.160 119.506 119.914 -0.415 0.000 3.130 134 V HA 0.850 4.970 4.120 0.000 0.000 0.310 134 V C -1.763 173.978 176.094 -0.589 0.000 1.158 134 V CA -1.057 61.017 62.300 -0.376 0.000 1.029 134 V CB 1.494 33.242 31.823 -0.126 0.000 1.057 134 V HN 0.682 nan 8.190 nan 0.000 0.436 135 F N 1.286 121.156 119.950 -0.134 0.000 2.508 135 F HA 0.900 5.427 4.527 0.000 0.000 0.325 135 F C 0.602 176.375 175.800 -0.045 0.000 1.090 135 F CA -0.225 57.723 58.000 -0.087 0.000 0.945 135 F CB 2.112 41.030 39.000 -0.137 0.000 1.156 135 F HN 0.920 nan 8.300 nan 0.000 0.463 136 A N 2.839 125.811 122.820 0.253 0.000 2.317 136 A HA 0.715 5.035 4.320 0.000 0.000 0.327 136 A C -2.076 175.802 177.584 0.490 0.000 1.178 136 A CA -0.565 51.672 52.037 0.333 0.000 0.817 136 A CB 0.728 19.980 19.000 0.421 0.000 1.189 136 A HN 0.740 nan 8.150 nan 0.000 0.489 137 Y N 2.010 122.514 120.300 0.341 0.000 2.396 137 Y HA 0.304 4.854 4.550 0.000 0.000 0.332 137 Y C -0.134 175.893 175.900 0.212 0.000 1.034 137 Y CA -0.637 57.663 58.100 0.334 0.000 1.057 137 Y CB 1.223 39.827 38.460 0.240 0.000 1.220 137 Y HN 0.837 nan 8.280 nan 0.000 0.440 138 H N 5.678 124.566 119.070 -0.303 0.000 3.004 138 H HA 0.440 4.996 4.556 0.000 0.000 0.316 138 H C -0.752 174.391 175.328 -0.309 0.000 1.014 138 H CA 1.113 56.799 56.048 -0.604 0.000 1.454 138 H CB 0.396 29.787 29.762 -0.619 0.000 1.472 138 H HN 0.613 nan 8.280 nan 0.000 0.571 139 V N 3.256 122.967 119.914 -0.338 0.000 3.102 139 V HA 0.181 4.301 4.120 0.000 0.000 0.312 139 V C 0.821 176.846 176.094 -0.114 0.000 1.135 139 V CA -1.012 61.253 62.300 -0.058 0.000 1.022 139 V CB 1.705 33.585 31.823 0.095 0.000 1.056 139 V HN 0.597 nan 8.190 nan 0.000 0.436 140 L N 1.375 122.598 121.223 0.001 0.000 2.093 140 L HA 0.176 4.516 4.340 0.000 0.000 0.208 140 L C 0.937 177.813 176.870 0.011 0.000 1.085 140 L CA 2.231 57.077 54.840 0.010 0.000 0.755 140 L CB -0.456 41.616 42.059 0.022 0.000 0.904 140 L HN 1.063 nan 8.230 nan 0.000 0.435 141 D N -1.892 118.538 120.400 0.051 0.000 2.502 141 D HA 0.215 4.855 4.640 0.000 0.000 0.301 141 D C -2.072 174.305 176.300 0.129 0.000 1.202 141 D CA -2.120 51.915 54.000 0.059 0.000 0.878 141 D CB 0.195 41.018 40.800 0.037 0.000 1.062 141 D HN 0.171 nan 8.370 nan 0.000 0.499 142 P HA -0.190 nan 4.420 nan 0.000 0.220 142 P C 1.319 178.711 177.300 0.152 0.000 1.148 142 P CA 1.062 64.275 63.100 0.187 0.000 0.803 142 P CB 0.314 32.065 31.700 0.084 0.000 0.782 143 E N 1.319 121.557 120.200 0.064 0.000 2.333 143 E HA -0.200 4.150 4.350 0.000 0.000 0.200 143 E C 1.521 178.102 176.600 -0.033 0.000 1.010 143 E CA 1.036 57.450 56.400 0.023 0.000 0.841 143 E CB -0.852 28.849 29.700 0.003 0.000 0.757 143 E HN 0.330 nan 8.360 nan 0.000 0.508 144 R N -0.823 119.606 120.500 -0.119 0.000 2.310 144 R HA 0.185 4.525 4.340 0.000 0.000 0.202 144 R C 0.086 176.054 176.300 -0.553 0.000 0.933 144 R CA 0.269 56.145 56.100 -0.374 0.000 1.054 144 R CB 0.172 30.123 30.300 -0.582 0.000 0.985 144 R HN 0.190 nan 8.270 nan 0.000 0.489 145 Y N -1.570 118.793 120.300 0.106 0.000 2.698 145 Y HA 0.431 4.981 4.550 0.000 0.000 0.332 145 Y C 0.866 176.846 175.900 0.135 0.000 1.119 145 Y CA -1.519 56.675 58.100 0.158 0.000 1.109 145 Y CB 0.831 39.433 38.460 0.237 0.000 1.308 145 Y HN -0.126 nan 8.280 nan 0.000 0.499 146 G N 0.777 109.788 108.800 0.352 0.000 2.313 146 G HA2 0.401 4.361 3.960 0.000 0.000 0.250 146 G HA3 0.401 4.361 3.960 0.000 0.000 0.250 146 G C -1.142 173.892 174.900 0.223 0.000 1.281 146 G CA -0.115 45.130 45.100 0.241 0.000 0.917 146 G HN 0.303 nan 8.290 nan 0.000 0.501 147 V N 3.467 123.475 119.914 0.156 0.000 2.417 147 V HA 0.408 4.528 4.120 0.000 0.000 0.291 147 V C 0.064 176.193 176.094 0.058 0.000 1.024 147 V CA -0.850 61.528 62.300 0.130 0.000 0.861 147 V CB 1.564 33.455 31.823 0.115 0.000 0.985 147 V HN 0.569 nan 8.190 nan 0.000 0.436 148 V N 5.115 125.047 119.914 0.029 0.000 2.435 148 V HA 0.561 4.681 4.120 0.000 0.000 0.290 148 V C -0.171 175.757 176.094 -0.276 0.000 1.030 148 V CA -0.172 62.032 62.300 -0.160 0.000 0.881 148 V CB 1.621 33.301 31.823 -0.240 0.000 0.983 148 V HN 1.028 nan 8.190 nan 0.000 0.445 149 E N 5.392 125.396 120.200 -0.326 0.000 2.179 149 E HA 0.499 4.849 4.350 0.000 0.000 0.275 149 E C -1.744 174.597 176.600 -0.432 0.000 0.945 149 E CA -0.592 55.658 56.400 -0.250 0.000 0.792 149 E CB 1.477 31.133 29.700 -0.072 0.000 1.125 149 E HN 0.621 nan 8.360 nan 0.000 0.397 150 F N 2.462 122.429 119.950 0.029 0.000 2.508 150 F HA 0.207 4.734 4.527 0.000 0.000 0.325 150 F C 0.576 176.383 175.800 0.011 0.000 1.090 150 F CA -0.959 57.041 58.000 -0.000 0.000 0.945 150 F CB 1.141 40.115 39.000 -0.043 0.000 1.156 150 F HN 0.467 nan 8.300 nan 0.000 0.463 151 D N 0.551 121.055 120.400 0.173 0.000 2.380 151 D HA 0.044 4.685 4.640 0.000 0.000 0.254 151 D C 0.897 177.262 176.300 0.108 0.000 1.288 151 D CA -0.227 53.839 54.000 0.110 0.000 1.008 151 D CB 0.422 41.264 40.800 0.071 0.000 1.099 151 D HN 0.437 nan 8.370 nan 0.000 0.537 152 Q N -1.155 118.687 119.800 0.069 0.000 2.291 152 Q HA 0.132 4.472 4.340 0.000 0.000 0.205 152 Q C 1.796 177.816 176.000 0.033 0.000 0.970 152 Q CA 1.614 57.447 55.803 0.050 0.000 0.876 152 Q CB -0.455 28.305 28.738 0.037 0.000 0.935 152 Q HN 0.703 nan 8.270 nan 0.000 0.455 153 G N -1.952 106.869 108.800 0.035 0.000 3.233 153 G HA2 0.344 4.304 3.960 0.000 0.000 0.227 153 G HA3 0.344 4.304 3.960 0.000 0.000 0.227 153 G C 0.723 175.627 174.900 0.007 0.000 1.175 153 G CA 0.135 45.245 45.100 0.017 0.000 0.781 153 G HN 0.460 nan 8.290 nan 0.000 0.542 154 G N -0.093 108.717 108.800 0.018 0.000 2.143 154 G HA2 -0.274 3.686 3.960 0.000 0.000 0.249 154 G HA3 -0.274 3.686 3.960 0.000 0.000 0.249 154 G C 0.342 175.302 174.900 0.099 0.000 0.981 154 G CA 0.387 45.466 45.100 -0.035 0.000 0.665 154 G HN 0.650 nan 8.290 nan 0.000 0.528 155 K N 0.898 121.392 120.400 0.156 0.000 2.227 155 K HA 0.667 4.987 4.320 0.000 0.000 0.280 155 K C 0.764 177.486 176.600 0.205 0.000 1.041 155 K CA 0.023 56.407 56.287 0.162 0.000 0.905 155 K CB 0.729 33.276 32.500 0.079 0.000 1.068 155 K HN 0.566 nan 8.250 nan 0.000 0.470 156 A N 5.647 128.567 122.820 0.166 0.000 2.522 156 A HA 0.127 4.447 4.320 0.000 0.000 0.256 156 A C 0.990 178.533 177.584 -0.068 0.000 1.086 156 A CA -0.100 51.881 52.037 -0.093 0.000 0.763 156 A CB -0.525 18.392 19.000 -0.139 0.000 1.024 156 A HN 0.909 nan 8.150 nan 0.000 0.502 157 I N 0.698 121.209 120.570 -0.099 0.000 4.187 157 I HA 0.275 4.445 4.170 0.000 0.000 0.326 157 I C 0.568 176.652 176.117 -0.055 0.000 1.302 157 I CA 0.487 61.757 61.300 -0.049 0.000 1.196 157 I CB 0.148 38.140 38.000 -0.013 0.000 1.095 157 I HN 0.547 nan 8.210 nan 0.000 0.411 158 S N 0.877 116.522 115.700 -0.092 0.000 2.565 158 S HA 0.743 5.213 4.470 0.000 0.000 0.269 158 S C -1.273 173.288 174.600 -0.064 0.000 1.153 158 S CA -0.754 57.413 58.200 -0.055 0.000 0.835 158 S CB 2.123 65.305 63.200 -0.031 0.000 1.122 158 S HN 0.217 nan 8.310 nan 0.000 0.462 159 L N 1.267 122.477 121.223 -0.022 0.000 2.408 159 L HA 0.667 5.007 4.340 0.000 0.000 0.268 159 L C -0.693 176.191 176.870 0.023 0.000 0.986 159 L CA -0.514 54.326 54.840 -0.000 0.000 0.820 159 L CB 2.249 44.321 42.059 0.023 0.000 1.303 159 L HN 0.794 nan 8.230 nan 0.000 0.411 160 E N 1.385 121.608 120.200 0.038 0.000 2.266 160 E HA 0.336 4.686 4.350 0.000 0.000 0.268 160 E C -1.361 175.279 176.600 0.067 0.000 0.879 160 E CA -0.924 55.503 56.400 0.045 0.000 0.762 160 E CB 3.016 32.739 29.700 0.038 0.000 1.199 160 E HN 0.344 nan 8.360 nan 0.000 0.422 161 E N 2.572 122.809 120.200 0.061 0.000 2.152 161 E HA 0.073 4.424 4.350 0.000 0.000 0.285 161 E C -0.994 175.639 176.600 0.056 0.000 1.043 161 E CA -0.261 56.181 56.400 0.071 0.000 0.839 161 E CB 0.230 29.967 29.700 0.062 0.000 1.069 161 E HN 0.392 nan 8.360 nan 0.000 0.399 162 K N 3.955 124.393 120.400 0.064 0.000 3.490 162 K HA -0.156 4.164 4.320 0.000 0.000 0.273 162 K C -2.138 174.477 176.600 0.026 0.000 0.916 162 K CA 0.593 56.899 56.287 0.032 0.000 0.718 162 K CB -1.359 31.143 32.500 0.003 0.000 1.477 162 K HN 0.551 nan 8.250 nan 0.000 0.452 163 P HA -0.046 nan 4.420 nan 0.000 0.271 163 P C 0.870 178.183 177.300 0.021 0.000 1.216 163 P CA 0.056 63.173 63.100 0.029 0.000 0.776 163 P CB 0.723 32.445 31.700 0.036 0.000 0.881 164 L N 1.344 122.575 121.223 0.014 0.000 2.201 164 L HA -0.063 4.277 4.340 0.000 0.000 0.212 164 L C 1.156 178.035 176.870 0.014 0.000 1.105 164 L CA 1.527 56.373 54.840 0.010 0.000 0.775 164 L CB -0.472 41.591 42.059 0.007 0.000 0.913 164 L HN 0.433 nan 8.230 nan 0.000 0.440 165 E N 0.175 120.387 120.200 0.019 0.000 2.916 165 E HA 0.243 4.593 4.350 0.000 0.000 0.217 165 E C -2.303 174.315 176.600 0.029 0.000 1.100 165 E CA -1.912 54.502 56.400 0.022 0.000 0.891 165 E CB 0.829 30.541 29.700 0.020 0.000 1.311 165 E HN 0.027 nan 8.360 nan 0.000 0.421 166 P HA -0.042 nan 4.420 nan 0.000 0.264 166 P C 0.201 177.530 177.300 0.048 0.000 1.183 166 P CA 0.149 63.276 63.100 0.045 0.000 0.763 166 P CB 0.755 32.485 31.700 0.049 0.000 0.807 167 K N 0.633 121.064 120.400 0.052 0.000 2.486 167 K HA 0.062 4.383 4.320 0.000 0.000 0.194 167 K C 0.817 177.469 176.600 0.087 0.000 1.033 167 K CA 0.486 56.807 56.287 0.057 0.000 1.004 167 K CB 0.069 32.595 32.500 0.044 0.000 0.798 167 K HN 0.661 nan 8.250 nan 0.000 0.495 168 S N -1.498 114.261 115.700 0.099 0.000 2.661 168 S HA 0.247 4.717 4.470 0.000 0.000 0.268 168 S C -0.688 173.953 174.600 0.068 0.000 1.162 168 S CA -1.054 57.234 58.200 0.148 0.000 0.817 168 S CB 0.757 64.123 63.200 0.277 0.000 1.141 168 S HN -0.056 nan 8.310 nan 0.000 0.477 169 N N -0.075 118.605 118.700 -0.033 0.000 2.251 169 N HA 0.234 4.974 4.740 0.000 0.000 0.217 169 N C -1.425 173.830 175.510 -0.424 0.000 1.124 169 N CA 0.185 53.043 53.050 -0.321 0.000 0.843 169 N CB -0.096 37.987 38.487 -0.673 0.000 1.024 169 N HN 0.555 nan 8.380 nan 0.000 0.501 170 Y N 0.988 121.313 120.300 0.043 0.000 2.434 170 Y HA 0.453 5.003 4.550 0.000 0.000 0.341 170 Y C 0.502 176.488 175.900 0.143 0.000 0.965 170 Y CA -0.846 57.338 58.100 0.140 0.000 1.205 170 Y CB 0.830 39.502 38.460 0.353 0.000 1.121 170 Y HN -0.061 nan 8.280 nan 0.000 0.507 171 A N 3.111 126.069 122.820 0.230 0.000 2.354 171 A HA 0.548 4.868 4.320 0.000 0.000 0.269 171 A C -0.455 177.206 177.584 0.128 0.000 1.109 171 A CA -0.625 51.539 52.037 0.212 0.000 0.800 171 A CB 0.382 19.490 19.000 0.180 0.000 1.045 171 A HN 0.519 nan 8.150 nan 0.000 0.489 172 V N 3.233 123.206 119.914 0.098 0.000 2.439 172 V HA 0.262 4.382 4.120 0.000 0.000 0.271 172 V C 1.253 177.222 176.094 -0.208 0.000 1.040 172 V CA 0.278 62.583 62.300 0.008 0.000 1.002 172 V CB 0.356 32.252 31.823 0.121 0.000 1.000 172 V HN 1.105 nan 8.190 nan 0.000 0.477 173 T N 2.112 116.366 114.554 -0.499 0.000 2.788 173 T HA 0.295 4.645 4.350 0.000 0.000 0.287 173 T C 1.132 175.510 174.700 -0.536 0.000 1.007 173 T CA 0.030 61.520 62.100 -1.016 0.000 1.005 173 T CB 1.207 69.236 68.868 -1.398 0.000 1.012 173 T HN 0.815 nan 8.240 nan 0.000 0.530 174 G N 0.460 109.094 108.800 -0.275 0.000 3.397 174 G HA2 0.415 4.375 3.960 0.000 0.000 0.248 174 G HA3 0.415 4.375 3.960 0.000 0.000 0.248 174 G C -0.428 174.363 174.900 -0.182 0.000 1.284 174 G CA -0.265 44.809 45.100 -0.044 0.000 1.570 174 G HN 0.664 nan 8.290 nan 0.000 0.587 175 L N 0.190 121.052 121.223 -0.602 0.000 2.438 175 L HA 0.706 5.046 4.340 0.000 0.000 0.270 175 L C -1.876 174.636 176.870 -0.597 0.000 0.972 175 L CA -1.740 52.866 54.840 -0.391 0.000 0.831 175 L CB 1.441 43.370 42.059 -0.217 0.000 1.273 175 L HN 0.144 nan 8.230 nan 0.000 0.405 176 Y N 4.549 124.732 120.300 -0.195 0.000 2.421 176 Y HA 0.631 5.181 4.550 0.000 0.000 0.339 176 Y C -0.997 174.551 175.900 -0.587 0.000 0.996 176 Y CA -0.609 57.315 58.100 -0.293 0.000 1.046 176 Y CB 1.916 40.309 38.460 -0.112 0.000 1.226 176 Y HN 0.387 nan 8.280 nan 0.000 0.445 177 F N 2.601 122.299 119.950 -0.421 0.000 2.469 177 F HA 0.623 5.150 4.527 0.000 0.000 0.332 177 F C -0.784 174.579 175.800 -0.727 0.000 1.103 177 F CA -1.186 56.584 58.000 -0.383 0.000 0.979 177 F CB 1.159 40.006 39.000 -0.256 0.000 1.137 177 F HN 0.352 nan 8.300 nan 0.000 0.463 178 Y N 0.702 121.035 120.300 0.055 0.000 2.545 178 Y HA 0.335 4.885 4.550 0.000 0.000 0.348 178 Y C -0.125 175.774 175.900 -0.003 0.000 1.002 178 Y CA -1.409 56.639 58.100 -0.088 0.000 1.039 178 Y CB 1.488 39.859 38.460 -0.149 0.000 1.271 178 Y HN 0.594 nan 8.280 nan 0.000 0.467 179 D N -0.430 120.076 120.400 0.177 0.000 2.469 179 D HA 0.051 4.691 4.640 0.000 0.000 0.278 179 D C 0.345 176.734 176.300 0.148 0.000 1.231 179 D CA -0.296 53.794 54.000 0.151 0.000 1.075 179 D CB 0.414 41.300 40.800 0.143 0.000 1.121 179 D HN 0.634 nan 8.370 nan 0.000 0.571 180 Q N -1.270 118.588 119.800 0.097 0.000 2.515 180 Q HA -0.076 4.264 4.340 0.000 0.000 0.212 180 Q C 1.620 177.637 176.000 0.029 0.000 0.970 180 Q CA 0.580 56.416 55.803 0.054 0.000 0.941 180 Q CB -0.118 28.637 28.738 0.029 0.000 0.998 180 Q HN 0.491 nan 8.270 nan 0.000 0.518 181 Q N -0.373 119.462 119.800 0.059 0.000 2.436 181 Q HA -0.061 4.279 4.340 0.000 0.000 0.209 181 Q C 2.016 177.952 176.000 -0.107 0.000 0.965 181 Q CA 0.553 56.338 55.803 -0.030 0.000 0.910 181 Q CB 0.181 28.852 28.738 -0.110 0.000 0.980 181 Q HN 0.206 nan 8.270 nan 0.000 0.491 182 V N -0.281 119.571 119.914 -0.103 0.000 2.407 182 V HA -0.174 3.946 4.120 0.000 0.000 0.245 182 V C 2.004 177.880 176.094 -0.363 0.000 1.041 182 V CA 1.084 63.165 62.300 -0.366 0.000 1.040 182 V CB 0.029 31.325 31.823 -0.878 0.000 0.671 182 V HN 0.158 nan 8.190 nan 0.000 0.455 183 V N 0.651 120.443 119.914 -0.203 0.000 2.255 183 V HA -0.268 3.852 4.120 0.000 0.000 0.247 183 V C 2.379 178.431 176.094 -0.070 0.000 1.051 183 V CA 2.633 64.894 62.300 -0.065 0.000 1.018 183 V CB -0.797 31.040 31.823 0.023 0.000 0.641 183 V HN 0.600 nan 8.190 nan 0.000 0.445 184 D N -0.320 120.032 120.400 -0.080 0.000 2.149 184 D HA -0.127 4.513 4.640 0.000 0.000 0.198 184 D C 2.007 178.246 176.300 -0.102 0.000 0.990 184 D CA 1.269 55.223 54.000 -0.077 0.000 0.839 184 D CB -0.209 40.548 40.800 -0.071 0.000 0.948 184 D HN 0.429 nan 8.370 nan 0.000 0.460 185 I N 0.936 121.413 120.570 -0.154 0.000 2.252 185 I HA -0.240 3.930 4.170 0.000 0.000 0.245 185 I C 2.457 178.498 176.117 -0.126 0.000 1.102 185 I CA 0.927 62.125 61.300 -0.170 0.000 1.385 185 I CB -0.165 37.680 38.000 -0.258 0.000 1.064 185 I HN -0.073 nan 8.210 nan 0.000 0.414 186 A N 0.882 123.624 122.820 -0.129 0.000 1.883 186 A HA -0.216 4.104 4.320 0.000 0.000 0.217 186 A C 2.387 179.959 177.584 -0.020 0.000 1.186 186 A CA 1.463 53.467 52.037 -0.056 0.000 0.624 186 A CB -0.620 18.388 19.000 0.013 0.000 0.822 186 A HN 0.287 nan 8.150 nan 0.000 0.444 187 R N -0.397 120.091 120.500 -0.020 0.000 2.139 187 R HA -0.156 4.184 4.340 0.000 0.000 0.243 187 R C 0.834 177.121 176.300 -0.020 0.000 1.145 187 R CA 1.597 57.690 56.100 -0.012 0.000 0.976 187 R CB -0.434 29.858 30.300 -0.013 0.000 0.866 187 R HN 0.488 nan 8.270 nan 0.000 0.449 188 D N 0.194 120.573 120.400 -0.035 0.000 2.349 188 D HA 0.076 4.716 4.640 0.000 0.000 0.215 188 D C 0.557 176.840 176.300 -0.029 0.000 1.016 188 D CA 0.208 54.188 54.000 -0.033 0.000 0.870 188 D CB 0.123 40.896 40.800 -0.045 0.000 0.917 188 D HN 0.084 nan 8.370 nan 0.000 0.524 189 L N 1.196 122.402 121.223 -0.027 0.000 2.483 189 L HA 0.040 4.380 4.340 0.000 0.000 0.276 189 L C 0.798 177.662 176.870 -0.010 0.000 1.213 189 L CA 0.350 55.179 54.840 -0.019 0.000 0.843 189 L CB 0.467 42.517 42.059 -0.014 0.000 1.107 189 L HN -0.307 nan 8.230 nan 0.000 0.487 190 K N 2.650 123.046 120.400 -0.007 0.000 2.259 190 K HA 0.500 4.820 4.320 0.000 0.000 0.249 190 K C -2.360 174.240 176.600 -0.000 0.000 0.942 190 K CA -2.081 54.204 56.287 -0.004 0.000 0.816 190 K CB 1.365 33.862 32.500 -0.005 0.000 1.155 190 K HN 0.191 nan 8.250 nan 0.000 0.428 191 P HA -0.003 nan 4.420 nan 0.000 0.266 191 P C -0.063 177.240 177.300 0.004 0.000 1.195 191 P CA 0.068 63.171 63.100 0.004 0.000 0.768 191 P CB 0.469 32.171 31.700 0.004 0.000 0.838 192 S N 3.356 119.060 115.700 0.006 0.000 2.655 192 S HA 0.345 4.815 4.470 0.000 0.000 0.265 192 S C -1.571 173.032 174.600 0.006 0.000 1.240 192 S CA -0.978 57.226 58.200 0.007 0.000 0.986 192 S CB 0.016 63.222 63.200 0.011 0.000 0.985 192 S HN 0.202 nan 8.310 nan 0.000 0.562 193 P HA -0.088 nan 4.420 nan 0.000 0.215 193 P C 1.493 178.796 177.300 0.004 0.000 1.157 193 P CA 1.263 64.366 63.100 0.005 0.000 0.874 193 P CB -0.050 31.653 31.700 0.005 0.000 0.790 194 R N -1.638 118.865 120.500 0.005 0.000 2.185 194 R HA -0.109 4.231 4.340 0.000 0.000 0.247 194 R C 1.463 177.765 176.300 0.004 0.000 1.159 194 R CA 1.516 57.618 56.100 0.004 0.000 0.988 194 R CB -0.882 29.423 30.300 0.007 0.000 0.871 194 R HN 0.336 nan 8.270 nan 0.000 0.458 195 G N -0.031 108.772 108.800 0.005 0.000 2.148 195 G HA2 -0.183 3.777 3.960 0.000 0.000 0.203 195 G HA3 -0.183 3.777 3.960 0.000 0.000 0.203 195 G C -0.366 174.538 174.900 0.006 0.000 0.993 195 G CA -0.139 44.964 45.100 0.005 0.000 0.661 195 G HN 0.323 nan 8.290 nan 0.000 0.518 196 E N -0.402 119.803 120.200 0.008 0.000 2.336 196 E HA 0.531 4.881 4.350 0.000 0.000 0.267 196 E C -0.041 176.565 176.600 0.010 0.000 0.906 196 E CA -1.052 55.354 56.400 0.010 0.000 0.781 196 E CB 1.802 31.510 29.700 0.013 0.000 1.261 196 E HN 0.167 nan 8.360 nan 0.000 0.436 197 L N 2.366 123.595 121.223 0.011 0.000 2.385 197 L HA 0.143 4.483 4.340 0.000 0.000 0.281 197 L C 0.367 177.246 176.870 0.015 0.000 1.106 197 L CA -0.072 54.775 54.840 0.012 0.000 0.856 197 L CB -0.028 42.041 42.059 0.015 0.000 1.186 197 L HN 0.224 nan 8.230 nan 0.000 0.453 198 E N 2.877 123.086 120.200 0.015 0.000 2.227 198 E HA 0.052 4.402 4.350 0.000 0.000 0.282 198 E C 0.774 177.381 176.600 0.012 0.000 1.015 198 E CA -0.363 56.048 56.400 0.019 0.000 0.823 198 E CB 2.538 32.253 29.700 0.026 0.000 1.081 198 E HN 0.477 nan 8.360 nan 0.000 0.396 199 I N 3.028 123.596 120.570 -0.003 0.000 2.286 199 I HA -0.248 3.922 4.170 0.000 0.000 0.248 199 I C 1.848 177.968 176.117 0.005 0.000 1.115 199 I CA 1.722 62.989 61.300 -0.057 0.000 1.392 199 I CB -0.101 37.758 38.000 -0.235 0.000 1.065 199 I HN 0.442 nan 8.210 nan 0.000 0.418 200 T N 0.462 115.046 114.554 0.050 0.000 2.849 200 T HA -0.165 4.185 4.350 0.000 0.000 0.270 200 T C 1.483 176.222 174.700 0.065 0.000 1.066 200 T CA 1.655 63.804 62.100 0.083 0.000 1.130 200 T CB -0.361 68.560 68.868 0.089 0.000 0.864 200 T HN 0.391 nan 8.240 nan 0.000 0.481 201 D N 0.481 120.905 120.400 0.040 0.000 2.183 201 D HA -0.011 4.629 4.640 0.000 0.000 0.203 201 D C 2.217 178.533 176.300 0.026 0.000 0.969 201 D CA 0.439 54.455 54.000 0.027 0.000 0.842 201 D CB -0.369 40.436 40.800 0.009 0.000 0.957 201 D HN 0.211 nan 8.370 nan 0.000 0.484 202 V N 1.799 121.726 119.914 0.022 0.000 2.237 202 V HA -0.254 3.866 4.120 0.000 0.000 0.245 202 V C 2.093 178.290 176.094 0.171 0.000 1.046 202 V CA 1.563 63.873 62.300 0.017 0.000 1.007 202 V CB -0.531 31.246 31.823 -0.078 0.000 0.638 202 V HN 0.164 nan 8.190 nan 0.000 0.445 203 N N 0.338 119.161 118.700 0.205 0.000 2.060 203 N HA -0.256 4.484 4.740 0.000 0.000 0.195 203 N C 1.959 177.584 175.510 0.191 0.000 1.028 203 N CA 1.956 55.156 53.050 0.251 0.000 0.861 203 N CB -0.575 38.037 38.487 0.209 0.000 1.029 203 N HN 0.450 nan 8.380 nan 0.000 0.428 204 R N 0.798 121.366 120.500 0.113 0.000 2.120 204 R HA -0.021 4.319 4.340 0.000 0.000 0.234 204 R C 1.998 178.333 176.300 0.058 0.000 1.123 204 R CA 1.273 57.415 56.100 0.070 0.000 0.975 204 R CB -0.149 30.176 30.300 0.041 0.000 0.866 204 R HN 0.237 nan 8.270 nan 0.000 0.446 205 A N -0.219 122.627 122.820 0.044 0.000 1.930 205 A HA -0.162 4.158 4.320 0.000 0.000 0.217 205 A C 1.784 179.335 177.584 -0.056 0.000 1.175 205 A CA 1.049 53.064 52.037 -0.036 0.000 0.627 205 A CB -0.625 18.308 19.000 -0.111 0.000 0.815 205 A HN 0.459 nan 8.150 nan 0.000 0.443 206 Y N -0.959 119.345 120.300 0.007 0.000 2.200 206 Y HA -0.128 4.422 4.550 0.000 0.000 0.290 206 Y C 2.242 178.147 175.900 0.008 0.000 1.137 206 Y CA 1.410 59.520 58.100 0.017 0.000 1.163 206 Y CB -0.287 38.208 38.460 0.058 0.000 0.988 206 Y HN 0.352 nan 8.280 nan 0.000 0.518 207 L N 0.529 121.846 121.223 0.156 0.000 2.046 207 L HA -0.205 4.135 4.340 0.000 0.000 0.208 207 L C 1.869 178.766 176.870 0.044 0.000 1.077 207 L CA 1.894 56.783 54.840 0.082 0.000 0.747 207 L CB -0.556 41.533 42.059 0.051 0.000 0.896 207 L HN 0.174 nan 8.230 nan 0.000 0.432 208 E N -0.803 119.413 120.200 0.027 0.000 2.268 208 E HA -0.151 4.199 4.350 0.000 0.000 0.195 208 E C 1.824 178.422 176.600 -0.003 0.000 0.995 208 E CA 0.610 57.012 56.400 0.004 0.000 0.836 208 E CB 0.023 29.717 29.700 -0.010 0.000 0.763 208 E HN 0.460 nan 8.360 nan 0.000 0.491 209 R N -0.721 119.778 120.500 -0.002 0.000 2.359 209 R HA 0.099 4.439 4.340 0.000 0.000 0.231 209 R C 0.798 177.108 176.300 0.017 0.000 0.913 209 R CA 0.443 56.537 56.100 -0.009 0.000 1.075 209 R CB 0.692 30.968 30.300 -0.041 0.000 1.087 209 R HN 0.170 nan 8.270 nan 0.000 0.515 210 G N 1.436 110.254 108.800 0.030 0.000 2.198 210 G HA2 -0.319 3.641 3.960 0.000 0.000 0.260 210 G HA3 -0.319 3.641 3.960 0.000 0.000 0.260 210 G C 0.320 175.251 174.900 0.051 0.000 1.025 210 G CA 0.284 45.404 45.100 0.033 0.000 0.769 210 G HN 0.447 nan 8.290 nan 0.000 0.507 211 Q N -1.434 118.424 119.800 0.097 0.000 2.135 211 Q HA 0.438 4.778 4.340 0.000 0.000 0.231 211 Q C 0.106 176.196 176.000 0.149 0.000 0.817 211 Q CA -0.438 55.447 55.803 0.137 0.000 1.073 211 Q CB 1.038 29.902 28.738 0.209 0.000 1.176 211 Q HN 0.397 nan 8.270 nan 0.000 0.478 212 L N 1.011 122.292 121.223 0.097 0.000 2.265 212 L HA 0.411 4.751 4.340 0.000 0.000 0.289 212 L C -0.541 176.310 176.870 -0.031 0.000 1.033 212 L CA -0.089 54.763 54.840 0.020 0.000 0.814 212 L CB 1.763 43.854 42.059 0.053 0.000 1.203 212 L HN -0.132 nan 8.230 nan 0.000 0.423 213 S N 4.404 120.048 115.700 -0.094 0.000 2.438 213 S HA 0.616 5.086 4.470 0.000 0.000 0.293 213 S C -0.700 173.807 174.600 -0.155 0.000 1.141 213 S CA -0.580 57.551 58.200 -0.115 0.000 1.080 213 S CB 0.566 63.669 63.200 -0.161 0.000 0.978 213 S HN 0.435 nan 8.310 nan 0.000 0.479 214 V N 6.393 126.253 119.914 -0.090 0.000 2.334 214 V HA 0.459 4.579 4.120 0.000 0.000 0.281 214 V C -0.280 175.783 176.094 -0.052 0.000 1.016 214 V CA -0.723 61.536 62.300 -0.067 0.000 0.832 214 V CB 1.342 33.200 31.823 0.058 0.000 0.999 214 V HN 0.783 nan 8.190 nan 0.000 0.439 215 E N 4.021 124.120 120.200 -0.168 0.000 2.204 215 E HA 0.448 4.798 4.350 0.000 0.000 0.276 215 E C -0.552 176.099 176.600 0.085 0.000 0.974 215 E CA -0.911 55.445 56.400 -0.074 0.000 0.815 215 E CB 2.480 32.100 29.700 -0.133 0.000 1.119 215 E HN 0.311 nan 8.360 nan 0.000 0.393 216 I N 2.624 123.243 120.570 0.082 0.000 2.517 216 I HA 0.077 4.247 4.170 0.000 0.000 0.285 216 I C 0.675 176.945 176.117 0.254 0.000 1.106 216 I CA -0.008 61.367 61.300 0.126 0.000 1.402 216 I CB -0.143 37.846 38.000 -0.018 0.000 1.399 216 I HN 0.442 nan 8.210 nan 0.000 0.535 217 M N 6.454 126.260 119.600 0.343 0.000 2.063 217 M HA 0.462 4.942 4.480 0.000 0.000 0.348 217 M C 0.594 177.185 176.300 0.485 0.000 1.180 217 M CA -0.341 55.165 55.300 0.343 0.000 1.059 217 M CB 0.615 33.346 32.600 0.218 0.000 1.544 217 M HN 0.696 nan 8.290 nan 0.000 0.447 218 G N 4.079 113.175 108.800 0.493 0.000 2.732 218 G HA2 0.045 4.005 3.960 0.000 0.000 0.244 218 G HA3 0.045 4.005 3.960 0.000 0.000 0.244 218 G C 0.693 175.795 174.900 0.337 0.000 1.226 218 G CA -0.571 44.742 45.100 0.355 0.000 0.860 218 G HN 0.991 nan 8.290 nan 0.000 0.583 219 R N -0.106 120.473 120.500 0.131 0.000 2.235 219 R HA 0.013 4.353 4.340 0.000 0.000 0.213 219 R C 1.961 178.335 176.300 0.123 0.000 1.059 219 R CA 1.063 57.199 56.100 0.060 0.000 0.997 219 R CB -0.410 29.867 30.300 -0.037 0.000 0.884 219 R HN 0.492 nan 8.270 nan 0.000 0.462 220 G N 0.372 109.209 108.800 0.061 0.000 2.625 220 G HA2 -0.131 3.829 3.960 0.000 0.000 0.214 220 G HA3 -0.131 3.829 3.960 0.000 0.000 0.214 220 G C -0.266 174.553 174.900 -0.135 0.000 1.132 220 G CA 0.115 45.184 45.100 -0.052 0.000 0.782 220 G HN 0.268 nan 8.290 nan 0.000 0.538 221 Y N -0.362 120.069 120.300 0.219 0.000 2.387 221 Y HA 0.587 5.137 4.550 0.000 0.000 0.330 221 Y C 0.413 176.495 175.900 0.302 0.000 1.133 221 Y CA -1.078 57.141 58.100 0.199 0.000 1.152 221 Y CB 1.789 40.341 38.460 0.153 0.000 1.215 221 Y HN 0.054 nan 8.280 nan 0.000 0.466 222 A N 2.507 125.560 122.820 0.388 0.000 2.260 222 A HA 0.413 4.733 4.320 0.000 0.000 0.314 222 A C -1.805 175.753 177.584 -0.044 0.000 1.257 222 A CA -0.432 51.710 52.037 0.175 0.000 0.871 222 A CB -0.051 18.990 19.000 0.070 0.000 1.166 222 A HN 0.755 nan 8.150 nan 0.000 0.522 223 W N 4.953 125.920 121.300 -0.556 0.000 2.318 223 W HA 0.631 5.291 4.660 0.000 0.000 0.315 223 W C -1.844 174.329 176.519 -0.577 0.000 1.033 223 W CA -1.151 55.716 57.345 -0.797 0.000 1.275 223 W CB 0.710 29.440 29.460 -1.216 0.000 1.250 223 W HN 0.513 nan 8.180 nan 0.000 0.421 224 L N 6.564 127.312 121.223 -0.793 0.000 2.346 224 L HA 0.420 4.760 4.340 0.000 0.000 0.274 224 L C -0.144 176.266 176.870 -0.766 0.000 1.007 224 L CA -0.929 53.444 54.840 -0.777 0.000 0.818 224 L CB 1.849 43.590 42.059 -0.531 0.000 1.284 224 L HN 0.400 nan 8.230 nan 0.000 0.424 225 D N -0.092 119.908 120.400 -0.666 0.000 2.342 225 D HA 0.279 4.919 4.640 0.000 0.000 0.243 225 D C -0.081 176.083 176.300 -0.227 0.000 1.019 225 D CA -0.535 53.246 54.000 -0.364 0.000 0.864 225 D CB 2.127 42.769 40.800 -0.264 0.000 1.315 225 D HN 0.490 nan 8.370 nan 0.000 0.468 226 T N -0.171 114.302 114.554 -0.135 0.000 3.242 226 T HA 0.416 4.766 4.350 0.000 0.000 0.253 226 T C 1.317 175.979 174.700 -0.063 0.000 0.946 226 T CA -0.270 61.772 62.100 -0.096 0.000 0.944 226 T CB 0.093 68.916 68.868 -0.074 0.000 1.122 226 T HN 0.455 nan 8.240 nan 0.000 0.546 227 G N 1.730 110.484 108.800 -0.077 0.000 2.623 227 G HA2 0.198 4.159 3.960 0.000 0.000 0.214 227 G HA3 0.198 4.159 3.960 0.000 0.000 0.214 227 G C 0.755 175.583 174.900 -0.120 0.000 1.138 227 G CA 0.593 45.648 45.100 -0.075 0.000 0.794 227 G HN 0.711 nan 8.290 nan 0.000 0.535 228 T N -4.192 110.284 114.554 -0.130 0.000 2.926 228 T HA 0.420 4.770 4.350 0.000 0.000 0.289 228 T C 0.956 175.573 174.700 -0.139 0.000 1.054 228 T CA -0.694 61.291 62.100 -0.191 0.000 1.015 228 T CB 1.603 70.385 68.868 -0.143 0.000 1.167 228 T HN 0.058 nan 8.240 nan 0.000 0.526 229 H N 0.753 119.812 119.070 -0.018 0.000 2.319 229 H HA -0.067 4.489 4.556 0.000 0.000 0.299 229 H C 1.602 176.918 175.328 -0.021 0.000 1.092 229 H CA 1.954 57.995 56.048 -0.012 0.000 1.302 229 H CB -0.302 29.458 29.762 -0.004 0.000 1.373 229 H HN 0.665 nan 8.280 nan 0.000 0.497 230 D N 0.345 120.795 120.400 0.082 0.000 2.104 230 D HA -0.133 4.508 4.640 0.000 0.000 0.194 230 D C 2.376 178.670 176.300 -0.010 0.000 0.994 230 D CA 1.850 55.868 54.000 0.029 0.000 0.830 230 D CB -0.363 40.442 40.800 0.007 0.000 0.959 230 D HN 0.426 nan 8.370 nan 0.000 0.452 231 S N 0.497 116.171 115.700 -0.044 0.000 2.399 231 S HA -0.138 4.332 4.470 0.000 0.000 0.231 231 S C 2.036 176.592 174.600 -0.075 0.000 1.022 231 S CA 0.581 58.732 58.200 -0.081 0.000 0.983 231 S CB -0.473 62.656 63.200 -0.120 0.000 0.803 231 S HN 0.200 nan 8.310 nan 0.000 0.480 232 L N 0.847 122.047 121.223 -0.038 0.000 2.056 232 L HA 0.154 4.494 4.340 0.000 0.000 0.207 232 L C 2.230 179.096 176.870 -0.007 0.000 1.078 232 L CA 1.432 56.259 54.840 -0.022 0.000 0.749 232 L CB -0.966 41.104 42.059 0.018 0.000 0.901 232 L HN 0.378 nan 8.230 nan 0.000 0.433 233 L N 0.009 121.239 121.223 0.011 0.000 2.012 233 L HA -0.209 4.131 4.340 0.000 0.000 0.210 233 L C 2.419 179.289 176.870 0.001 0.000 1.073 233 L CA 1.921 56.770 54.840 0.015 0.000 0.748 233 L CB -0.972 41.098 42.059 0.019 0.000 0.891 233 L HN 0.436 nan 8.230 nan 0.000 0.431 234 E N -0.591 119.598 120.200 -0.018 0.000 2.085 234 E HA -0.227 4.123 4.350 0.000 0.000 0.194 234 E C 2.120 178.708 176.600 -0.021 0.000 0.994 234 E CA 1.197 57.583 56.400 -0.023 0.000 0.801 234 E CB -0.283 29.384 29.700 -0.054 0.000 0.743 234 E HN 0.657 nan 8.360 nan 0.000 0.453 235 A N 1.126 123.906 122.820 -0.068 0.000 1.898 235 A HA -0.068 4.252 4.320 0.000 0.000 0.216 235 A C 2.442 180.022 177.584 -0.007 0.000 1.181 235 A CA 1.609 53.594 52.037 -0.086 0.000 0.620 235 A CB -1.059 17.839 19.000 -0.169 0.000 0.819 235 A HN 0.357 nan 8.150 nan 0.000 0.442 236 G N -0.763 108.039 108.800 0.002 0.000 2.418 236 G HA2 -0.229 3.731 3.960 0.000 0.000 0.217 236 G HA3 -0.229 3.731 3.960 0.000 0.000 0.217 236 G C 1.586 176.478 174.900 -0.013 0.000 1.158 236 G CA 1.012 46.145 45.100 0.054 0.000 0.771 236 G HN 0.633 nan 8.290 nan 0.000 0.545 237 Q N -0.822 118.969 119.800 -0.016 0.000 2.096 237 Q HA -0.113 4.227 4.340 0.000 0.000 0.204 237 Q C 2.193 178.141 176.000 -0.086 0.000 0.982 237 Q CA 1.320 57.084 55.803 -0.065 0.000 0.850 237 Q CB -0.308 28.416 28.738 -0.023 0.000 0.901 237 Q HN 0.522 nan 8.270 nan 0.000 0.422 238 F N 1.162 121.017 119.950 -0.159 0.000 2.069 238 F HA -0.263 4.264 4.527 -0.000 0.000 0.298 238 F C 1.884 177.552 175.800 -0.220 0.000 1.113 238 F CA 1.168 59.062 58.000 -0.176 0.000 1.214 238 F CB -0.075 38.832 39.000 -0.155 0.000 0.978 238 F HN 0.006 nan 8.300 nan 0.000 0.474 239 I N 0.756 121.285 120.570 -0.068 0.000 2.264 239 I HA -0.279 3.891 4.170 0.000 0.000 0.248 239 I C 2.718 178.647 176.117 -0.313 0.000 1.111 239 I CA 1.485 62.715 61.300 -0.117 0.000 1.382 239 I CB -2.242 35.822 38.000 0.106 0.000 1.060 239 I HN 0.260 nan 8.210 nan 0.000 0.418 240 A N 0.101 122.587 122.820 -0.556 0.000 1.898 240 A HA -0.175 4.145 4.320 0.000 0.000 0.216 240 A C 2.453 179.746 177.584 -0.486 0.000 1.181 240 A CA 2.247 53.725 52.037 -0.931 0.000 0.620 240 A CB -1.034 17.233 19.000 -1.221 0.000 0.819 240 A HN 0.386 nan 8.150 nan 0.000 0.442 241 T N 0.579 114.899 114.554 -0.391 0.000 2.674 241 T HA -0.107 4.243 4.350 0.000 0.000 0.265 241 T C 1.839 176.354 174.700 -0.308 0.000 1.039 241 T CA 1.567 63.480 62.100 -0.312 0.000 1.150 241 T CB -0.440 68.246 68.868 -0.302 0.000 0.864 241 T HN 0.370 nan 8.240 nan 0.000 0.427 242 L N 0.638 121.615 121.223 -0.410 0.000 1.989 242 L HA -0.142 4.198 4.340 0.000 0.000 0.211 242 L C 2.776 179.525 176.870 -0.202 0.000 1.071 242 L CA 1.607 56.237 54.840 -0.349 0.000 0.749 242 L CB -0.577 41.189 42.059 -0.488 0.000 0.890 242 L HN 0.335 nan 8.230 nan 0.000 0.431 243 E N -0.180 119.907 120.200 -0.189 0.000 2.072 243 E HA -0.164 4.186 4.350 0.000 0.000 0.191 243 E C 1.949 178.502 176.600 -0.078 0.000 0.985 243 E CA 0.920 57.256 56.400 -0.105 0.000 0.801 243 E CB -0.097 29.577 29.700 -0.043 0.000 0.750 243 E HN 0.487 nan 8.360 nan 0.000 0.452 244 N N 0.868 119.507 118.700 -0.101 0.000 2.244 244 N HA -0.132 4.608 4.740 0.000 0.000 0.183 244 N C 1.839 177.314 175.510 -0.058 0.000 1.016 244 N CA 0.743 53.754 53.050 -0.065 0.000 0.866 244 N CB -0.135 38.308 38.487 -0.074 0.000 0.980 244 N HN 0.009 nan 8.380 nan 0.000 0.430 245 R N 1.618 122.068 120.500 -0.083 0.000 2.066 245 R HA 0.021 4.361 4.340 0.000 0.000 0.232 245 R C 1.934 178.214 176.300 -0.034 0.000 1.131 245 R CA 1.527 57.590 56.100 -0.062 0.000 0.955 245 R CB -0.390 29.860 30.300 -0.084 0.000 0.851 245 R HN 0.296 nan 8.270 nan 0.000 0.432 246 Q N -1.199 118.581 119.800 -0.033 0.000 2.245 246 Q HA 0.146 4.486 4.340 0.000 0.000 0.201 246 Q C 0.870 176.882 176.000 0.021 0.000 0.955 246 Q CA 0.790 56.593 55.803 0.000 0.000 0.870 246 Q CB 0.275 29.021 28.738 0.013 0.000 0.945 246 Q HN 0.616 nan 8.270 nan 0.000 0.461 247 G N 0.983 109.790 108.800 0.012 0.000 2.203 247 G HA2 -0.275 3.685 3.960 0.000 0.000 0.263 247 G HA3 -0.275 3.685 3.960 0.000 0.000 0.263 247 G C -0.170 174.778 174.900 0.080 0.000 1.012 247 G CA 0.368 45.489 45.100 0.037 0.000 0.749 247 G HN 0.194 nan 8.290 nan 0.000 0.512 248 L N -1.473 119.773 121.223 0.039 0.000 2.301 248 L HA 0.675 5.015 4.340 0.000 0.000 0.264 248 L C 0.405 177.176 176.870 -0.166 0.000 1.016 248 L CA -1.210 53.672 54.840 0.071 0.000 0.821 248 L CB 1.818 43.951 42.059 0.124 0.000 1.346 248 L HN -0.059 nan 8.230 nan 0.000 0.429 249 K N 0.436 120.651 120.400 -0.308 0.000 2.156 249 K HA 0.554 4.874 4.320 0.000 0.000 0.254 249 K C -1.226 175.353 176.600 -0.035 0.000 0.950 249 K CA -0.768 55.324 56.287 -0.324 0.000 0.849 249 K CB 2.436 34.497 32.500 -0.731 0.000 1.100 249 K HN 0.197 nan 8.250 nan 0.000 0.434 250 V N 2.150 122.094 119.914 0.051 0.000 2.432 250 V HA 0.213 4.333 4.120 0.000 0.000 0.275 250 V C 0.409 176.587 176.094 0.139 0.000 1.043 250 V CA -0.082 62.323 62.300 0.175 0.000 0.925 250 V CB 0.658 32.643 31.823 0.269 0.000 0.985 250 V HN 1.039 nan 8.190 nan 0.000 0.466 251 A N 3.423 126.323 122.820 0.133 0.000 2.739 251 A HA -0.211 4.109 4.320 0.000 0.000 0.296 251 A C 0.513 178.058 177.584 -0.064 0.000 1.488 251 A CA 0.600 52.655 52.037 0.030 0.000 0.746 251 A CB -1.878 17.093 19.000 -0.049 0.000 1.047 251 A HN 1.387 nan 8.150 nan 0.000 0.477 252 C N 0.915 120.204 119.300 -0.018 0.000 2.256 252 C HA 0.597 5.057 4.460 0.000 0.000 0.333 252 C C -0.100 174.801 174.990 -0.148 0.000 1.183 252 C CA -1.318 57.684 59.018 -0.027 0.000 1.692 252 C CB -0.226 27.507 27.740 -0.012 0.000 2.274 252 C HN 0.534 nan 8.230 nan 0.000 0.509 253 P HA -0.096 nan 4.420 nan 0.000 0.216 253 P C 1.227 178.196 177.300 -0.552 0.000 1.153 253 P CA 1.492 64.272 63.100 -0.534 0.000 0.848 253 P CB 0.217 31.263 31.700 -1.091 0.000 0.787 254 E N -0.097 119.714 120.200 -0.649 0.000 2.070 254 E HA -0.237 4.113 4.350 0.000 0.000 0.197 254 E C 2.084 178.593 176.600 -0.152 0.000 1.004 254 E CA 1.420 57.576 56.400 -0.406 0.000 0.805 254 E CB -0.688 28.882 29.700 -0.216 0.000 0.744 254 E HN 0.420 nan 8.360 nan 0.000 0.451 255 E N 0.460 120.598 120.200 -0.103 0.000 2.058 255 E HA -0.220 4.131 4.350 0.000 0.000 0.194 255 E C 2.012 178.599 176.600 -0.022 0.000 0.997 255 E CA 1.277 57.662 56.400 -0.025 0.000 0.801 255 E CB -0.128 29.588 29.700 0.027 0.000 0.746 255 E HN 0.258 nan 8.360 nan 0.000 0.450 256 I N 1.006 121.534 120.570 -0.069 0.000 2.179 256 I HA -0.263 3.907 4.170 0.000 0.000 0.242 256 I C 2.662 178.680 176.117 -0.165 0.000 1.088 256 I CA 1.052 62.286 61.300 -0.110 0.000 1.357 256 I CB -0.443 37.511 38.000 -0.077 0.000 1.051 256 I HN 0.209 nan 8.210 nan 0.000 0.409 257 A N 0.187 122.975 122.820 -0.053 0.000 1.917 257 A HA -0.307 4.013 4.320 0.000 0.000 0.219 257 A C 2.321 179.929 177.584 0.041 0.000 1.182 257 A CA 1.864 53.946 52.037 0.075 0.000 0.633 257 A CB -1.108 18.067 19.000 0.293 0.000 0.819 257 A HN 0.537 nan 8.150 nan 0.000 0.448 258 Y N 0.563 120.816 120.300 -0.078 0.000 2.181 258 Y HA -0.169 4.381 4.550 0.000 0.000 0.288 258 Y C 2.487 178.306 175.900 -0.135 0.000 1.146 258 Y CA 1.917 59.970 58.100 -0.078 0.000 1.164 258 Y CB -0.337 38.075 38.460 -0.079 0.000 0.982 258 Y HN 0.284 nan 8.280 nan 0.000 0.515 259 R N -0.333 120.036 120.500 -0.218 0.000 2.096 259 R HA -0.145 4.195 4.340 0.000 0.000 0.235 259 R C 1.887 177.949 176.300 -0.395 0.000 1.127 259 R CA 1.473 57.376 56.100 -0.329 0.000 0.968 259 R CB -0.271 29.891 30.300 -0.230 0.000 0.861 259 R HN 0.455 nan 8.270 nan 0.000 0.440 260 Q N 0.635 120.136 119.800 -0.497 0.000 2.444 260 Q HA 0.023 4.363 4.340 0.000 0.000 0.206 260 Q C -0.067 175.626 176.000 -0.513 0.000 0.948 260 Q CA 0.243 55.641 55.803 -0.676 0.000 0.946 260 Q CB 0.560 28.443 28.738 -1.425 0.000 1.027 260 Q HN 0.142 nan 8.270 nan 0.000 0.513 261 K N -1.219 118.985 120.400 -0.326 0.000 3.230 261 K HA -0.176 4.145 4.320 0.000 0.000 0.285 261 K C 0.090 176.774 176.600 0.139 0.000 1.196 261 K CA 0.653 56.868 56.287 -0.120 0.000 0.838 261 K CB -1.859 30.592 32.500 -0.082 0.000 1.262 261 K HN 0.379 nan 8.250 nan 0.000 0.492 262 W N 0.681 121.997 121.300 0.026 0.000 2.863 262 W HA 0.283 4.943 4.660 0.000 0.000 0.258 262 W C 1.365 177.940 176.519 0.093 0.000 1.298 262 W CA 0.181 57.562 57.345 0.060 0.000 1.451 262 W CB -0.055 29.450 29.460 0.074 0.000 1.107 262 W HN 0.283 nan 8.180 nan 0.000 0.641 263 I N -1.428 119.333 120.570 0.318 0.000 2.994 263 I HA 0.478 4.648 4.170 0.000 0.000 0.306 263 I C -0.584 175.702 176.117 0.281 0.000 1.195 263 I CA -1.219 60.243 61.300 0.269 0.000 1.001 263 I CB 2.069 40.232 38.000 0.272 0.000 1.244 263 I HN -0.279 nan 8.210 nan 0.000 0.437 264 D N 3.273 123.814 120.400 0.236 0.000 2.549 264 D HA 0.591 5.232 4.640 0.000 0.000 0.270 264 D C 1.137 177.592 176.300 0.259 0.000 1.181 264 D CA -0.266 53.890 54.000 0.261 0.000 1.070 264 D CB 1.142 42.035 40.800 0.154 0.000 1.154 264 D HN 0.699 nan 8.370 nan 0.000 0.602 265 A N -0.017 122.959 122.820 0.260 0.000 1.892 265 A HA -0.065 4.255 4.320 0.000 0.000 0.218 265 A C 2.161 179.744 177.584 -0.003 0.000 1.188 265 A CA 2.851 54.938 52.037 0.083 0.000 0.631 265 A CB -1.529 17.534 19.000 0.105 0.000 0.822 265 A HN 0.690 nan 8.150 nan 0.000 0.447 266 A N -1.117 121.726 122.820 0.038 0.000 1.898 266 A HA -0.183 4.138 4.320 0.000 0.000 0.216 266 A C 2.135 179.734 177.584 0.026 0.000 1.181 266 A CA 1.612 53.663 52.037 0.024 0.000 0.620 266 A CB -0.565 18.457 19.000 0.036 0.000 0.819 266 A HN 0.653 nan 8.150 nan 0.000 0.442 267 Q N -1.161 118.672 119.800 0.054 0.000 2.084 267 Q HA -0.168 4.172 4.340 0.000 0.000 0.202 267 Q C 2.094 178.121 176.000 0.046 0.000 0.978 267 Q CA 1.510 57.356 55.803 0.071 0.000 0.844 267 Q CB -0.307 28.500 28.738 0.115 0.000 0.898 267 Q HN 0.582 nan 8.270 nan 0.000 0.426 268 L N 1.076 122.289 121.223 -0.018 0.000 2.056 268 L HA -0.174 4.167 4.340 0.000 0.000 0.207 268 L C 2.115 178.939 176.870 -0.077 0.000 1.078 268 L CA 1.829 56.611 54.840 -0.096 0.000 0.749 268 L CB -0.400 41.447 42.059 -0.352 0.000 0.901 268 L HN 0.183 nan 8.230 nan 0.000 0.433 269 E N -0.532 119.619 120.200 -0.081 0.000 2.130 269 E HA -0.273 4.078 4.350 0.000 0.000 0.196 269 E C 1.983 178.580 176.600 -0.004 0.000 0.998 269 E CA 1.414 57.785 56.400 -0.050 0.000 0.806 269 E CB 0.032 29.707 29.700 -0.041 0.000 0.738 269 E HN 0.527 nan 8.360 nan 0.000 0.459 270 K N -0.191 120.219 120.400 0.017 0.000 2.217 270 K HA -0.058 4.262 4.320 0.000 0.000 0.202 270 K C 2.072 178.708 176.600 0.061 0.000 1.051 270 K CA 0.629 56.939 56.287 0.038 0.000 0.952 270 K CB 0.099 32.627 32.500 0.045 0.000 0.736 270 K HN 0.221 nan 8.250 nan 0.000 0.453 271 L N 0.130 121.400 121.223 0.079 0.000 2.270 271 L HA 0.008 4.348 4.340 0.000 0.000 0.210 271 L C 2.467 179.409 176.870 0.119 0.000 1.104 271 L CA 0.464 55.382 54.840 0.129 0.000 0.804 271 L CB -0.381 41.792 42.059 0.189 0.000 0.937 271 L HN 0.102 nan 8.230 nan 0.000 0.450 272 A N 0.474 123.339 122.820 0.074 0.000 1.897 272 A HA -0.086 4.234 4.320 0.000 0.000 0.215 272 A C 2.598 180.225 177.584 0.070 0.000 1.181 272 A CA 1.442 53.523 52.037 0.073 0.000 0.620 272 A CB -0.665 18.346 19.000 0.017 0.000 0.821 272 A HN 0.328 nan 8.150 nan 0.000 0.443 273 A N 0.686 123.536 122.820 0.049 0.000 1.881 273 A HA -0.167 4.153 4.320 0.000 0.000 0.219 273 A C 0.264 177.877 177.584 0.047 0.000 1.215 273 A CA 2.243 54.304 52.037 0.041 0.000 0.648 273 A CB -2.025 16.995 19.000 0.032 0.000 0.832 273 A HN 0.452 nan 8.150 nan 0.000 0.455 274 P HA -0.088 nan 4.420 nan 0.000 0.221 274 P C 0.989 178.322 177.300 0.054 0.000 1.145 274 P CA 0.932 64.061 63.100 0.049 0.000 0.795 274 P CB -0.073 31.660 31.700 0.055 0.000 0.775 275 L N -2.173 119.095 121.223 0.076 0.000 2.607 275 L HA 0.240 4.580 4.340 0.000 0.000 0.228 275 L C 2.200 179.122 176.870 0.086 0.000 1.123 275 L CA 0.129 55.023 54.840 0.090 0.000 0.890 275 L CB -0.613 41.534 42.059 0.147 0.000 1.103 275 L HN -0.125 nan 8.230 nan 0.000 0.468 276 A N 0.468 123.328 122.820 0.066 0.000 1.997 276 A HA -0.269 4.051 4.320 0.000 0.000 0.221 276 A C 2.246 179.859 177.584 0.048 0.000 1.172 276 A CA 1.767 53.837 52.037 0.053 0.000 0.645 276 A CB -0.310 18.712 19.000 0.037 0.000 0.813 276 A HN 0.345 nan 8.150 nan 0.000 0.454 277 K N -0.285 120.141 120.400 0.043 0.000 2.365 277 K HA -0.083 4.237 4.320 0.000 0.000 0.199 277 K C 0.174 176.799 176.600 0.041 0.000 1.045 277 K CA 0.875 57.183 56.287 0.035 0.000 0.962 277 K CB -0.135 32.381 32.500 0.027 0.000 0.759 277 K HN 0.900 nan 8.250 nan 0.000 0.469 278 N N -2.843 115.893 118.700 0.059 0.000 2.531 278 N HA 0.183 4.923 4.740 0.000 0.000 0.290 278 N C 0.903 176.469 175.510 0.092 0.000 1.257 278 N CA -0.572 52.517 53.050 0.066 0.000 0.863 278 N CB 0.616 39.140 38.487 0.061 0.000 1.320 278 N HN -0.173 nan 8.380 nan 0.000 0.538 279 G N -1.073 107.780 108.800 0.089 0.000 2.432 279 G HA2 -0.284 3.676 3.960 0.000 0.000 0.219 279 G HA3 -0.284 3.676 3.960 0.000 0.000 0.219 279 G C 0.880 175.868 174.900 0.146 0.000 1.135 279 G CA 0.608 45.764 45.100 0.094 0.000 0.767 279 G HN 0.621 nan 8.290 nan 0.000 0.550 280 Y N 1.420 121.753 120.300 0.055 0.000 2.220 280 Y HA 0.058 4.608 4.550 0.000 0.000 0.291 280 Y C 2.842 178.820 175.900 0.130 0.000 1.129 280 Y CA 1.409 59.565 58.100 0.093 0.000 1.161 280 Y CB -0.178 38.322 38.460 0.065 0.000 0.997 280 Y HN 0.160 nan 8.280 nan 0.000 0.522 281 G N -0.719 108.266 108.800 0.309 0.000 2.408 281 G HA2 -0.240 3.720 3.960 0.000 0.000 0.217 281 G HA3 -0.240 3.720 3.960 0.000 0.000 0.217 281 G C 1.363 176.331 174.900 0.114 0.000 1.150 281 G CA 0.840 46.061 45.100 0.201 0.000 0.776 281 G HN 0.432 nan 8.290 nan 0.000 0.542 282 Q N -1.099 118.766 119.800 0.108 0.000 2.119 282 Q HA -0.067 4.273 4.340 0.000 0.000 0.201 282 Q C 2.151 178.182 176.000 0.052 0.000 0.972 282 Q CA 1.132 56.974 55.803 0.064 0.000 0.847 282 Q CB -0.286 28.490 28.738 0.064 0.000 0.903 282 Q HN 0.642 nan 8.270 nan 0.000 0.433 283 Y N 0.973 121.241 120.300 -0.053 0.000 2.200 283 Y HA -0.177 4.373 4.550 0.000 0.000 0.290 283 Y C 1.615 177.445 175.900 -0.117 0.000 1.137 283 Y CA 1.273 59.310 58.100 -0.105 0.000 1.163 283 Y CB -0.063 38.285 38.460 -0.186 0.000 0.988 283 Y HN 0.009 nan 8.280 nan 0.000 0.518 284 L N 0.041 121.178 121.223 -0.145 0.000 2.083 284 L HA -0.221 4.119 4.340 0.000 0.000 0.209 284 L C 2.470 179.206 176.870 -0.223 0.000 1.083 284 L CA 1.534 56.243 54.840 -0.218 0.000 0.752 284 L CB -0.556 41.475 42.059 -0.046 0.000 0.899 284 L HN 0.154 nan 8.230 nan 0.000 0.433 285 K N 0.041 120.361 120.400 -0.133 0.000 2.026 285 K HA -0.222 4.098 4.320 0.000 0.000 0.208 285 K C 2.230 178.742 176.600 -0.147 0.000 1.048 285 K CA 1.365 57.581 56.287 -0.118 0.000 0.929 285 K CB -0.201 32.266 32.500 -0.056 0.000 0.713 285 K HN 0.168 nan 8.250 nan 0.000 0.439 286 R N 1.490 121.896 120.500 -0.155 0.000 2.091 286 R HA -0.124 4.216 4.340 0.000 0.000 0.238 286 R C 2.205 178.377 176.300 -0.213 0.000 1.136 286 R CA 1.207 57.212 56.100 -0.159 0.000 0.959 286 R CB -0.411 29.812 30.300 -0.129 0.000 0.856 286 R HN 0.102 nan 8.270 nan 0.000 0.437 287 L N 0.796 121.819 121.223 -0.334 0.000 2.357 287 L HA -0.223 4.117 4.340 0.000 0.000 0.220 287 L C 2.123 178.888 176.870 -0.176 0.000 1.123 287 L CA 0.957 55.626 54.840 -0.285 0.000 0.782 287 L CB -0.371 41.472 42.059 -0.361 0.000 0.910 287 L HN 0.313 nan 8.230 nan 0.000 0.442 288 L N -0.865 120.241 121.223 -0.194 0.000 2.179 288 L HA -0.079 4.261 4.340 0.000 0.000 0.208 288 L C 1.843 178.677 176.870 -0.061 0.000 1.096 288 L CA 1.469 56.223 54.840 -0.143 0.000 0.779 288 L CB -0.451 41.517 42.059 -0.152 0.000 0.922 288 L HN 0.390 nan 8.230 nan 0.000 0.443 289 T N -4.342 110.170 114.554 -0.070 0.000 3.296 289 T HA 0.233 4.583 4.350 0.000 0.000 0.285 289 T C 0.052 174.720 174.700 -0.053 0.000 1.014 289 T CA -0.417 61.655 62.100 -0.047 0.000 0.920 289 T CB 0.216 69.058 68.868 -0.043 0.000 1.143 289 T HN 0.127 nan 8.240 nan 0.000 0.522 290 E N 1.159 121.317 120.200 -0.070 0.000 2.246 290 E HA 0.378 4.728 4.350 0.000 0.000 0.266 290 E C -1.156 175.375 176.600 -0.114 0.000 0.880 290 E CA -0.492 55.857 56.400 -0.085 0.000 0.762 290 E CB 1.775 31.419 29.700 -0.093 0.000 1.180 290 E HN 0.127 nan 8.360 nan 0.000 0.416 291 T N 2.612 117.073 114.554 -0.154 0.000 2.817 291 T HA 0.288 4.638 4.350 0.000 0.000 0.293 291 T C -0.500 173.962 174.700 -0.396 0.000 0.964 291 T CA -0.293 61.647 62.100 -0.267 0.000 1.085 291 T CB 0.868 69.551 68.868 -0.309 0.000 0.921 291 T HN 0.171 nan 8.240 nan 0.000 0.502 292 V N 5.043 124.734 119.914 -0.372 0.000 2.407 292 V HA 0.374 4.494 4.120 0.000 0.000 0.291 292 V C -0.699 175.218 176.094 -0.296 0.000 1.018 292 V CA -1.020 61.101 62.300 -0.299 0.000 0.842 292 V CB 0.534 32.286 31.823 -0.118 0.000 0.996 292 V HN 0.811 nan 8.190 nan 0.000 0.426 293 Y N 0.000 120.302 120.300 0.004 0.000 2.660 293 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 293 Y CA 0.000 58.101 58.100 0.002 0.000 1.940 293 Y CB 0.000 38.463 38.460 0.005 0.000 1.050 293 Y HN 0.000 nan 8.280 nan 0.000 0.758