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 1elm_1_P DATA FIRST_RESID 1 DATA SEQUENCE ARSTNTFNYA TYHTLDEIYD FMDLLVAEHP QLVSKLQIGR SYEGRPIYVL DATA SEQUENCE KFSTGGSNRP AIWIDLGIHS REWITQATGV WFAKKFTEDY GQDPSFTAIL DATA SEQUENCE DSMDIFLEIV TNPDGFAFTH SQNRLWRKTR SVTSSSLcVG VDANRNWDAG DATA SEQUENCE FGKAGASSSP cSETYHGKYA NSEVEVKSIV DFVKDHGNFK AFLSIHSYSQ DATA SEQUENCE LLLYPYGYTT QSIPDKTELN QVAKSAVAAL KSLYGTSYKY GSIITTIYQA DATA SEQUENCE SGGSIDWSYN QGIKYSFTFE LRDTGRYGFL LPASQIIPTA QETWLGVLTI DATA SEQUENCE MEHTV 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.629 177.584 0.076 0.000 1.274 1 A CA 0.000 52.090 52.037 0.089 0.000 0.836 1 A CB 0.000 19.018 19.000 0.031 0.000 0.831 2 R N -0.067 120.466 120.500 0.056 0.000 2.265 2 R HA 0.363 4.655 4.340 -0.080 0.000 0.194 2 R C 0.354 176.670 176.300 0.027 0.000 0.931 2 R CA 1.086 57.205 56.100 0.032 0.000 1.032 2 R CB 0.704 31.017 30.300 0.021 0.000 0.980 2 R HN 0.431 nan 8.270 nan 0.000 0.497 3 S N -0.961 114.772 115.700 0.055 0.000 2.550 3 S HA 0.083 4.505 4.470 -0.080 0.000 0.270 3 S C 0.684 175.348 174.600 0.108 0.000 1.145 3 S CA -0.597 57.630 58.200 0.045 0.000 0.852 3 S CB 1.703 64.927 63.200 0.041 0.000 1.119 3 S HN 0.208 nan 8.310 nan 0.000 0.465 4 T N 1.192 115.798 114.554 0.087 0.000 3.051 4 T HA 0.010 4.313 4.350 -0.080 0.000 0.269 4 T C 1.033 175.929 174.700 0.325 0.000 1.127 4 T CA 0.987 63.210 62.100 0.205 0.000 1.107 4 T CB -0.456 68.485 68.868 0.121 0.000 0.898 4 T HN 0.498 nan 8.240 nan 0.000 0.517 5 N N 1.559 120.386 118.700 0.212 0.000 2.446 5 N HA 0.010 4.702 4.740 -0.080 0.000 0.179 5 N C 1.813 177.447 175.510 0.208 0.000 1.054 5 N CA 1.474 54.650 53.050 0.211 0.000 0.905 5 N CB 0.051 38.611 38.487 0.122 0.000 0.973 5 N HN 0.806 nan 8.380 nan 0.000 0.448 6 T N -3.152 111.509 114.554 0.178 0.000 3.054 6 T HA 0.173 4.476 4.350 -0.080 0.000 0.255 6 T C 0.411 175.179 174.700 0.113 0.000 1.035 6 T CA -0.550 61.626 62.100 0.127 0.000 0.941 6 T CB -0.461 68.454 68.868 0.079 0.000 1.026 6 T HN -0.019 nan 8.240 nan 0.000 0.533 7 F N 3.697 123.624 119.950 -0.039 0.000 2.538 7 F HA 0.383 4.864 4.527 -0.078 0.000 0.371 7 F C 0.414 176.016 175.800 -0.330 0.000 1.087 7 F CA -0.992 56.867 58.000 -0.236 0.000 1.250 7 F CB 0.432 39.214 39.000 -0.364 0.000 1.110 7 F HN -0.000 nan 8.300 nan 0.000 0.570 8 N N 5.739 124.060 118.700 -0.632 0.000 2.415 8 N HA -0.008 4.684 4.740 -0.080 0.000 0.250 8 N C 0.009 175.360 175.510 -0.266 0.000 1.127 8 N CA 0.163 53.028 53.050 -0.308 0.000 0.945 8 N CB 0.007 38.360 38.487 -0.224 0.000 1.196 8 N HN 0.623 nan 8.380 nan 0.000 0.499 9 Y N 1.419 121.824 120.300 0.175 0.000 2.544 9 Y HA 0.147 4.651 4.550 -0.077 0.000 0.286 9 Y C 1.791 177.740 175.900 0.083 0.000 1.141 9 Y CA 0.365 58.626 58.100 0.269 0.000 1.299 9 Y CB 0.264 38.944 38.460 0.366 0.000 1.030 9 Y HN 0.645 nan 8.280 nan 0.000 0.543 10 A N -0.604 122.274 122.820 0.097 0.000 2.532 10 A HA 0.345 4.617 4.320 -0.080 0.000 0.273 10 A C 0.593 178.057 177.584 -0.199 0.000 1.342 10 A CA 0.434 52.443 52.037 -0.045 0.000 0.929 10 A CB -0.289 18.700 19.000 -0.018 0.000 1.051 10 A HN 0.156 nan 8.150 nan 0.000 0.521 11 T N -1.751 112.624 114.554 -0.297 0.000 2.821 11 T HA 0.524 4.826 4.350 -0.080 0.000 0.306 11 T C -1.632 172.708 174.700 -0.600 0.000 1.313 11 T CA -0.420 61.409 62.100 -0.452 0.000 1.012 11 T CB 0.609 69.251 68.868 -0.377 0.000 1.298 11 T HN 0.122 nan 8.240 nan 0.000 0.502 12 Y N 2.796 122.960 120.300 -0.228 0.000 2.309 12 Y HA 0.458 4.959 4.550 -0.081 0.000 0.327 12 Y C 1.275 176.927 175.900 -0.413 0.000 1.172 12 Y CA -0.246 57.744 58.100 -0.183 0.000 1.280 12 Y CB 0.591 39.082 38.460 0.051 0.000 1.234 12 Y HN 0.485 nan 8.280 nan 0.000 0.512 13 H N -0.128 119.006 119.070 0.106 0.000 2.710 13 H HA 0.372 4.880 4.556 -0.080 0.000 0.361 13 H C -0.056 175.223 175.328 -0.081 0.000 1.175 13 H CA -0.620 55.431 56.048 0.005 0.000 1.206 13 H CB 1.876 31.663 29.762 0.041 0.000 1.750 13 H HN 0.657 nan 8.280 nan 0.000 0.553 14 T N -1.395 113.074 114.554 -0.142 0.000 2.824 14 T HA 0.113 4.415 4.350 -0.080 0.000 0.277 14 T C 1.413 176.044 174.700 -0.116 0.000 0.975 14 T CA -0.744 60.998 62.100 -0.597 0.000 0.966 14 T CB 0.918 69.463 68.868 -0.538 0.000 1.054 14 T HN 0.310 nan 8.240 nan 0.000 0.533 15 L N 0.543 121.669 121.223 -0.163 0.000 2.046 15 L HA -0.013 4.279 4.340 -0.080 0.000 0.208 15 L C 2.047 178.794 176.870 -0.205 0.000 1.077 15 L CA 1.949 56.758 54.840 -0.052 0.000 0.747 15 L CB -1.078 40.904 42.059 -0.128 0.000 0.896 15 L HN 0.689 nan 8.230 nan 0.000 0.432 16 D N -0.301 120.019 120.400 -0.134 0.000 2.117 16 D HA -0.200 4.392 4.640 -0.080 0.000 0.197 16 D C 2.048 178.392 176.300 0.073 0.000 0.987 16 D CA 1.573 55.557 54.000 -0.026 0.000 0.829 16 D CB -0.051 40.741 40.800 -0.013 0.000 0.961 16 D HN 0.544 nan 8.370 nan 0.000 0.460 17 E N 0.269 120.508 120.200 0.065 0.000 2.110 17 E HA -0.097 4.205 4.350 -0.080 0.000 0.193 17 E C 2.356 179.082 176.600 0.210 0.000 0.988 17 E CA 0.433 56.908 56.400 0.126 0.000 0.804 17 E CB 0.002 29.762 29.700 0.099 0.000 0.745 17 E HN 0.320 nan 8.360 nan 0.000 0.458 18 I N 0.235 120.925 120.570 0.201 0.000 2.315 18 I HA -0.241 3.881 4.170 -0.080 0.000 0.248 18 I C 1.964 178.320 176.117 0.398 0.000 1.117 18 I CA 0.839 62.283 61.300 0.240 0.000 1.404 18 I CB -0.136 37.980 38.000 0.192 0.000 1.071 18 I HN 0.115 nan 8.210 nan 0.000 0.419 19 Y N 0.992 121.378 120.300 0.143 0.000 2.263 19 Y HA -0.194 4.308 4.550 -0.080 0.000 0.292 19 Y C 2.344 178.266 175.900 0.037 0.000 1.130 19 Y CA 0.665 58.831 58.100 0.110 0.000 1.179 19 Y CB -0.816 37.743 38.460 0.164 0.000 0.998 19 Y HN 0.210 nan 8.280 nan 0.000 0.532 20 D N -0.705 119.833 120.400 0.230 0.000 2.144 20 D HA -0.181 4.411 4.640 -0.080 0.000 0.200 20 D C 2.111 178.444 176.300 0.054 0.000 0.978 20 D CA 0.851 54.918 54.000 0.111 0.000 0.833 20 D CB -0.725 40.144 40.800 0.115 0.000 0.961 20 D HN 0.292 nan 8.370 nan 0.000 0.470 21 F N 1.183 121.105 119.950 -0.047 0.000 2.126 21 F HA -0.207 4.270 4.527 -0.083 0.000 0.299 21 F C 2.252 177.946 175.800 -0.177 0.000 1.096 21 F CA 1.364 59.244 58.000 -0.200 0.000 1.255 21 F CB -0.262 38.463 39.000 -0.457 0.000 0.997 21 F HN -0.148 nan 8.300 nan 0.000 0.479 22 M N 0.140 119.638 119.600 -0.170 0.000 2.080 22 M HA -0.241 4.191 4.480 -0.080 0.000 0.260 22 M C 1.801 177.887 176.300 -0.357 0.000 1.068 22 M CA 1.981 57.102 55.300 -0.298 0.000 1.109 22 M CB -0.650 31.819 32.600 -0.218 0.000 1.342 22 M HN 0.085 nan 8.290 nan 0.000 0.405 23 D N 0.477 120.713 120.400 -0.274 0.000 2.144 23 D HA -0.085 4.507 4.640 -0.080 0.000 0.200 23 D C 2.094 178.256 176.300 -0.230 0.000 0.978 23 D CA 1.178 55.036 54.000 -0.235 0.000 0.833 23 D CB -0.285 40.416 40.800 -0.165 0.000 0.961 23 D HN 0.356 nan 8.370 nan 0.000 0.470 24 L N 0.145 121.213 121.223 -0.258 0.000 2.017 24 L HA -0.159 4.133 4.340 -0.080 0.000 0.208 24 L C 2.467 179.165 176.870 -0.287 0.000 1.073 24 L CA 0.515 55.211 54.840 -0.241 0.000 0.745 24 L CB -0.373 41.551 42.059 -0.226 0.000 0.894 24 L HN 0.055 nan 8.230 nan 0.000 0.432 25 L N -0.565 120.388 121.223 -0.450 0.000 2.042 25 L HA -0.175 4.117 4.340 -0.080 0.000 0.210 25 L C 2.337 179.101 176.870 -0.176 0.000 1.076 25 L CA 1.580 56.216 54.840 -0.341 0.000 0.749 25 L CB -0.290 41.436 42.059 -0.556 0.000 0.893 25 L HN -0.067 nan 8.230 nan 0.000 0.432 26 V N -0.313 119.462 119.914 -0.233 0.000 2.427 26 V HA -0.230 3.842 4.120 -0.080 0.000 0.248 26 V C 2.711 178.716 176.094 -0.148 0.000 1.051 26 V CA 1.461 63.649 62.300 -0.186 0.000 1.048 26 V CB -1.118 30.576 31.823 -0.216 0.000 0.666 26 V HN 0.588 nan 8.190 nan 0.000 0.456 27 A N -0.400 122.324 122.820 -0.161 0.000 1.969 27 A HA -0.202 4.070 4.320 -0.080 0.000 0.218 27 A C 2.131 179.616 177.584 -0.166 0.000 1.169 27 A CA 1.680 53.632 52.037 -0.141 0.000 0.635 27 A CB -0.346 18.576 19.000 -0.130 0.000 0.810 27 A HN 0.625 nan 8.150 nan 0.000 0.445 28 E N -1.204 118.865 120.200 -0.218 0.000 2.299 28 E HA -0.023 4.279 4.350 -0.080 0.000 0.193 28 E C -0.114 176.099 176.600 -0.645 0.000 0.998 28 E CA 0.540 56.702 56.400 -0.395 0.000 0.851 28 E CB 0.077 29.521 29.700 -0.428 0.000 0.795 28 E HN 0.692 nan 8.360 nan 0.000 0.492 29 H N -0.455 118.564 119.070 -0.086 0.000 2.616 29 H HA 0.121 4.631 4.556 -0.076 0.000 0.229 29 H C -1.958 173.318 175.328 -0.088 0.000 1.418 29 H CA -1.329 54.681 56.048 -0.063 0.000 1.248 29 H CB 0.728 30.467 29.762 -0.038 0.000 1.822 29 H HN 0.116 nan 8.280 nan 0.000 0.522 30 P HA -0.163 nan 4.420 nan 0.000 0.219 30 P C 0.977 178.251 177.300 -0.044 0.000 1.146 30 P CA 1.126 64.194 63.100 -0.054 0.000 0.808 30 P CB 0.560 32.224 31.700 -0.061 0.000 0.779 31 Q N -1.576 118.213 119.800 -0.018 0.000 2.403 31 Q HA 0.106 4.398 4.340 -0.080 0.000 0.203 31 Q C 1.636 177.606 176.000 -0.050 0.000 0.932 31 Q CA 0.416 56.204 55.803 -0.026 0.000 0.945 31 Q CB -0.213 28.523 28.738 -0.003 0.000 1.045 31 Q HN 0.220 nan 8.270 nan 0.000 0.511 32 L N -2.093 119.102 121.223 -0.047 0.000 2.694 32 L HA 0.303 4.595 4.340 -0.080 0.000 0.228 32 L C -0.410 176.368 176.870 -0.153 0.000 1.048 32 L CA 0.426 55.213 54.840 -0.087 0.000 0.887 32 L CB 1.067 43.104 42.059 -0.037 0.000 1.265 32 L HN -0.181 nan 8.230 nan 0.000 0.492 33 V N 0.787 120.588 119.914 -0.188 0.000 2.555 33 V HA 0.754 4.826 4.120 -0.080 0.000 0.302 33 V C -0.396 175.512 176.094 -0.310 0.000 1.038 33 V CA -0.146 61.909 62.300 -0.408 0.000 0.887 33 V CB 1.349 32.894 31.823 -0.464 0.000 0.991 33 V HN 0.360 nan 8.190 nan 0.000 0.434 34 S N 2.702 118.193 115.700 -0.349 0.000 2.549 34 S HA 0.681 5.103 4.470 -0.080 0.000 0.280 34 S C -1.035 173.424 174.600 -0.234 0.000 1.109 34 S CA -0.952 57.111 58.200 -0.229 0.000 0.905 34 S CB 2.114 65.227 63.200 -0.145 0.000 1.081 34 S HN 0.733 nan 8.310 nan 0.000 0.477 35 K N 2.453 122.738 120.400 -0.193 0.000 2.213 35 K HA 0.586 4.858 4.320 -0.080 0.000 0.270 35 K C -1.278 175.281 176.600 -0.069 0.000 1.002 35 K CA -0.706 55.468 56.287 -0.189 0.000 0.868 35 K CB 0.526 32.834 32.500 -0.319 0.000 1.093 35 K HN 0.737 nan 8.250 nan 0.000 0.454 36 L N 3.371 124.604 121.223 0.016 0.000 2.334 36 L HA 0.402 4.694 4.340 -0.080 0.000 0.273 36 L C -0.347 176.629 176.870 0.177 0.000 1.013 36 L CA -0.964 53.937 54.840 0.101 0.000 0.816 36 L CB 1.935 44.070 42.059 0.128 0.000 1.278 36 L HN 0.639 nan 8.230 nan 0.000 0.431 37 Q N 2.788 122.691 119.800 0.170 0.000 2.372 37 Q HA 0.338 4.630 4.340 -0.080 0.000 0.259 37 Q C 0.413 176.441 176.000 0.047 0.000 0.993 37 Q CA -0.372 55.497 55.803 0.110 0.000 0.854 37 Q CB 1.443 30.231 28.738 0.083 0.000 1.231 37 Q HN 0.782 nan 8.270 nan 0.000 0.462 38 I N 0.297 120.867 120.570 0.000 0.000 3.883 38 I HA 0.533 4.655 4.170 -0.080 0.000 0.326 38 I C 0.572 176.710 176.117 0.035 0.000 1.283 38 I CA 0.107 61.419 61.300 0.020 0.000 1.161 38 I CB 0.409 38.370 38.000 -0.065 0.000 1.012 38 I HN 0.575 nan 8.210 nan 0.000 0.421 39 G N 1.146 109.942 108.800 -0.007 0.000 2.333 39 G HA2 0.428 4.340 3.960 -0.080 0.000 0.288 39 G HA3 0.428 4.340 3.960 -0.080 0.000 0.288 39 G C -1.572 173.301 174.900 -0.046 0.000 1.286 39 G CA -1.117 43.978 45.100 -0.009 0.000 0.865 39 G HN 0.176 nan 8.290 nan 0.000 0.506 40 R N -0.128 120.357 120.500 -0.026 0.000 2.686 40 R HA 0.668 4.960 4.340 -0.080 0.000 0.283 40 R C 0.397 176.701 176.300 0.006 0.000 0.978 40 R CA -0.325 55.758 56.100 -0.029 0.000 0.897 40 R CB 2.095 32.377 30.300 -0.031 0.000 1.192 40 R HN 0.902 nan 8.270 nan 0.000 0.457 41 S N 0.875 116.593 115.700 0.030 0.000 2.617 41 S HA -0.030 4.392 4.470 -0.080 0.000 0.259 41 S C 1.061 175.712 174.600 0.086 0.000 1.301 41 S CA -0.417 57.831 58.200 0.081 0.000 0.984 41 S CB 0.372 63.638 63.200 0.111 0.000 0.954 41 S HN 0.715 nan 8.310 nan 0.000 0.572 42 Y N 1.231 121.541 120.300 0.017 0.000 2.151 42 Y HA -0.148 4.354 4.550 -0.080 0.000 0.284 42 Y C 1.978 177.884 175.900 0.010 0.000 1.166 42 Y CA 2.297 60.402 58.100 0.010 0.000 1.163 42 Y CB -0.321 38.145 38.460 0.010 0.000 0.974 42 Y HN 0.810 nan 8.280 nan 0.000 0.511 43 E N -0.715 119.534 120.200 0.081 0.000 2.359 43 E HA 0.178 4.480 4.350 -0.080 0.000 0.187 43 E C 1.280 177.869 176.600 -0.019 0.000 1.081 43 E CA 0.422 56.825 56.400 0.005 0.000 0.929 43 E CB -0.247 29.505 29.700 0.086 0.000 1.086 43 E HN 0.650 nan 8.360 nan 0.000 0.462 44 G N 2.267 111.046 108.800 -0.036 0.000 2.162 44 G HA2 -0.341 3.571 3.960 -0.080 0.000 0.260 44 G HA3 -0.341 3.571 3.960 -0.080 0.000 0.260 44 G C 0.252 175.156 174.900 0.007 0.000 0.976 44 G CA -0.120 44.965 45.100 -0.025 0.000 0.655 44 G HN 0.228 nan 8.290 nan 0.000 0.533 45 R N 1.393 121.916 120.500 0.038 0.000 2.438 45 R HA 0.361 4.653 4.340 -0.080 0.000 0.287 45 R C -2.139 174.170 176.300 0.015 0.000 1.077 45 R CA -1.294 54.847 56.100 0.067 0.000 1.034 45 R CB 0.656 31.026 30.300 0.116 0.000 0.993 45 R HN 0.190 nan 8.270 nan 0.000 0.459 46 P HA 0.044 nan 4.420 nan 0.000 0.271 46 P C -0.448 176.596 177.300 -0.427 0.000 1.216 46 P CA 0.315 63.209 63.100 -0.343 0.000 0.776 46 P CB 0.664 31.990 31.700 -0.624 0.000 0.881 47 I N 4.030 124.378 120.570 -0.370 0.000 2.307 47 I HA 0.226 4.348 4.170 -0.080 0.000 0.289 47 I C -0.038 175.924 176.117 -0.259 0.000 1.021 47 I CA -0.706 60.478 61.300 -0.194 0.000 1.224 47 I CB 0.203 38.181 38.000 -0.037 0.000 1.376 47 I HN 0.253 nan 8.210 nan 0.000 0.470 48 Y N 5.219 125.479 120.300 -0.066 0.000 2.387 48 Y HA 0.625 5.126 4.550 -0.081 0.000 0.330 48 Y C 0.130 175.994 175.900 -0.059 0.000 1.133 48 Y CA -0.986 57.042 58.100 -0.119 0.000 1.152 48 Y CB 1.667 39.961 38.460 -0.276 0.000 1.215 48 Y HN 0.135 nan 8.280 nan 0.000 0.466 49 V N 4.164 124.157 119.914 0.131 0.000 2.638 49 V HA 0.390 4.462 4.120 -0.080 0.000 0.306 49 V C -0.610 175.499 176.094 0.025 0.000 1.052 49 V CA -1.063 61.276 62.300 0.065 0.000 0.885 49 V CB 2.074 33.930 31.823 0.056 0.000 0.999 49 V HN 0.559 nan 8.190 nan 0.000 0.424 50 L N 4.392 125.616 121.223 0.002 0.000 2.289 50 L HA 0.564 4.856 4.340 -0.080 0.000 0.285 50 L C 0.079 176.816 176.870 -0.222 0.000 1.049 50 L CA -0.333 54.415 54.840 -0.153 0.000 0.804 50 L CB 1.347 43.323 42.059 -0.139 0.000 1.195 50 L HN 0.569 nan 8.230 nan 0.000 0.428 51 K N 3.856 124.004 120.400 -0.420 0.000 2.339 51 K HA 0.438 4.710 4.320 -0.080 0.000 0.264 51 K C -1.478 174.764 176.600 -0.597 0.000 0.986 51 K CA -0.498 55.453 56.287 -0.561 0.000 0.866 51 K CB 0.805 33.000 32.500 -0.509 0.000 1.103 51 K HN 0.241 nan 8.250 nan 0.000 0.441 52 F N 2.165 121.936 119.950 -0.297 0.000 2.404 52 F HA 0.357 4.839 4.527 -0.075 0.000 0.354 52 F C 0.460 176.101 175.800 -0.265 0.000 1.122 52 F CA -0.330 57.542 58.000 -0.213 0.000 1.080 52 F CB 1.948 40.860 39.000 -0.145 0.000 1.131 52 F HN 0.382 nan 8.300 nan 0.000 0.471 53 S N 0.657 116.283 115.700 -0.122 0.000 2.537 53 S HA 0.437 4.860 4.470 -0.080 0.000 0.270 53 S C 0.201 174.696 174.600 -0.175 0.000 1.142 53 S CA -0.319 57.795 58.200 -0.143 0.000 0.870 53 S CB 1.342 64.471 63.200 -0.119 0.000 1.112 53 S HN 0.710 nan 8.310 nan 0.000 0.466 54 T N 0.325 114.769 114.554 -0.184 0.000 3.092 54 T HA 0.631 4.933 4.350 -0.080 0.000 0.258 54 T C 1.003 175.649 174.700 -0.090 0.000 1.031 54 T CA 0.540 62.530 62.100 -0.182 0.000 0.925 54 T CB -0.127 68.606 68.868 -0.225 0.000 1.036 54 T HN 1.592 nan 8.240 nan 0.000 0.544 55 G N -0.430 108.329 108.800 -0.069 0.000 2.302 55 G HA2 0.475 4.387 3.960 -0.080 0.000 0.276 55 G HA3 0.475 4.387 3.960 -0.080 0.000 0.276 55 G C 0.016 174.903 174.900 -0.021 0.000 1.316 55 G CA -0.193 44.884 45.100 -0.037 0.000 0.988 55 G HN 1.616 nan 8.290 nan 0.000 0.479 56 G N -1.554 107.239 108.800 -0.012 0.000 2.828 56 G HA2 0.385 4.297 3.960 -0.080 0.000 0.463 56 G HA3 0.385 4.297 3.960 -0.080 0.000 0.463 56 G C 0.123 175.024 174.900 0.000 0.000 1.394 56 G CA 0.877 45.974 45.100 -0.005 0.000 0.862 56 G HN 2.268 nan 8.290 nan 0.000 0.540 57 S N -0.268 115.430 115.700 -0.003 0.000 2.596 57 S HA 0.526 4.948 4.470 -0.080 0.000 0.318 57 S C 0.572 175.158 174.600 -0.024 0.000 1.097 57 S CA 0.782 58.977 58.200 -0.009 0.000 1.080 57 S CB 0.684 63.875 63.200 -0.016 0.000 0.991 57 S HN 2.177 nan 8.310 nan 0.000 0.471 58 N N 2.864 121.543 118.700 -0.034 0.000 2.705 58 N HA -0.179 4.513 4.740 -0.080 0.000 0.255 58 N C -0.339 175.144 175.510 -0.045 0.000 1.008 58 N CA 0.694 53.677 53.050 -0.112 0.000 0.742 58 N CB -0.938 37.428 38.487 -0.203 0.000 0.906 58 N HN 0.717 nan 8.380 nan 0.000 0.541 59 R N 0.238 120.759 120.500 0.036 0.000 2.738 59 R HA 0.226 4.518 4.340 -0.080 0.000 0.268 59 R C -2.039 174.313 176.300 0.087 0.000 1.062 59 R CA -1.230 54.899 56.100 0.049 0.000 1.158 59 R CB 0.184 30.512 30.300 0.047 0.000 1.046 59 R HN 0.179 nan 8.270 nan 0.000 0.493 60 P HA -0.048 nan 4.420 nan 0.000 0.264 60 P C -1.262 176.089 177.300 0.084 0.000 1.183 60 P CA 0.578 63.725 63.100 0.079 0.000 0.763 60 P CB 0.813 32.559 31.700 0.075 0.000 0.807 61 A N 3.579 126.404 122.820 0.009 0.000 2.386 61 A HA 0.788 5.060 4.320 -0.080 0.000 0.308 61 A C -0.857 176.906 177.584 0.299 0.000 1.128 61 A CA -0.746 51.314 52.037 0.038 0.000 0.789 61 A CB 0.996 19.752 19.000 -0.407 0.000 1.325 61 A HN 0.443 nan 8.150 nan 0.000 0.437 62 I N 1.201 122.064 120.570 0.487 0.000 2.436 62 I HA 0.285 4.407 4.170 -0.080 0.000 0.289 62 I C -0.817 175.734 176.117 0.723 0.000 1.010 62 I CA -0.279 61.354 61.300 0.555 0.000 1.098 62 I CB 1.514 39.715 38.000 0.335 0.000 1.266 62 I HN 0.762 nan 8.210 nan 0.000 0.434 63 W N 8.609 130.182 121.300 0.454 0.000 2.433 63 W HA 0.680 5.289 4.660 -0.085 0.000 0.315 63 W C -1.798 174.745 176.519 0.041 0.000 1.087 63 W CA -0.690 56.754 57.345 0.165 0.000 1.205 63 W CB 1.331 30.574 29.460 -0.362 0.000 1.288 63 W HN 0.320 nan 8.180 nan 0.000 0.504 64 I N 5.858 126.023 120.570 -0.675 0.000 2.500 64 I HA 0.103 4.225 4.170 -0.080 0.000 0.286 64 I C -1.032 174.706 176.117 -0.632 0.000 1.063 64 I CA -0.561 60.507 61.300 -0.385 0.000 1.062 64 I CB 1.999 40.019 38.000 0.032 0.000 1.223 64 I HN 0.337 nan 8.210 nan 0.000 0.435 65 D N 6.741 126.933 120.400 -0.346 0.000 2.342 65 D HA 0.787 5.379 4.640 -0.080 0.000 0.243 65 D C -1.044 175.250 176.300 -0.011 0.000 1.019 65 D CA -0.462 53.457 54.000 -0.136 0.000 0.864 65 D CB 2.073 43.014 40.800 0.234 0.000 1.315 65 D HN 0.199 nan 8.370 nan 0.000 0.468 66 L N 0.556 121.764 121.223 -0.026 0.000 2.350 66 L HA 0.749 5.041 4.340 -0.080 0.000 0.260 66 L C 1.135 177.976 176.870 -0.048 0.000 1.015 66 L CA -0.665 54.148 54.840 -0.045 0.000 0.821 66 L CB 2.042 44.053 42.059 -0.079 0.000 1.370 66 L HN 0.817 nan 8.230 nan 0.000 0.416 67 G N 0.665 109.427 108.800 -0.063 0.000 2.225 67 G HA2 -0.305 3.607 3.960 -0.080 0.000 0.267 67 G HA3 -0.305 3.607 3.960 -0.080 0.000 0.267 67 G C 0.821 175.725 174.900 0.006 0.000 1.024 67 G CA 0.807 45.892 45.100 -0.025 0.000 0.784 67 G HN 0.744 nan 8.290 nan 0.000 0.507 68 I N -0.835 119.688 120.570 -0.080 0.000 2.454 68 I HA 0.010 4.132 4.170 -0.080 0.000 0.254 68 I C 1.096 177.218 176.117 0.009 0.000 1.156 68 I CA 0.875 62.157 61.300 -0.030 0.000 1.433 68 I CB 0.107 38.069 38.000 -0.063 0.000 1.082 68 I HN 0.446 nan 8.210 nan 0.000 0.432 69 H N -0.148 118.959 119.070 0.062 0.000 2.661 69 H HA 0.157 4.665 4.556 -0.079 0.000 0.290 69 H C 1.535 176.942 175.328 0.131 0.000 1.082 69 H CA -0.037 56.068 56.048 0.094 0.000 1.234 69 H CB 1.037 30.860 29.762 0.101 0.000 1.387 69 H HN 0.209 nan 8.280 nan 0.000 0.476 70 S N 3.521 119.420 115.700 0.331 0.000 2.380 70 S HA -0.350 4.072 4.470 -0.080 0.000 0.229 70 S C 1.979 176.870 174.600 0.485 0.000 1.043 70 S CA 1.586 60.045 58.200 0.431 0.000 1.038 70 S CB -0.194 63.320 63.200 0.523 0.000 0.872 70 S HN 0.772 nan 8.310 nan 0.000 0.456 71 R N 1.712 122.353 120.500 0.235 0.000 2.280 71 R HA 0.111 4.404 4.340 -0.080 0.000 0.207 71 R C 0.374 176.713 176.300 0.065 0.000 1.043 71 R CA 1.020 57.136 56.100 0.026 0.000 1.006 71 R CB -0.596 29.536 30.300 -0.280 0.000 0.885 71 R HN 0.451 nan 8.270 nan 0.000 0.467 72 E N 1.021 121.366 120.200 0.241 0.000 2.515 72 E HA -0.031 4.271 4.350 -0.080 0.000 0.315 72 E C -0.223 176.630 176.600 0.422 0.000 1.523 72 E CA -0.479 56.127 56.400 0.344 0.000 1.704 72 E CB -0.086 29.819 29.700 0.342 0.000 1.395 72 E HN 0.352 nan 8.360 nan 0.000 0.490 73 W N 0.374 121.736 121.300 0.105 0.000 2.313 73 W HA -0.226 4.386 4.660 -0.080 0.000 0.293 73 W C 1.820 178.448 176.519 0.181 0.000 1.216 73 W CA 0.415 57.802 57.345 0.071 0.000 1.223 73 W CB -0.575 28.710 29.460 -0.291 0.000 1.138 73 W HN 0.419 nan 8.180 nan 0.000 0.535 74 I N 1.063 121.888 120.570 0.426 0.000 2.567 74 I HA -0.262 3.861 4.170 -0.080 0.000 0.257 74 I C 2.500 178.753 176.117 0.227 0.000 1.184 74 I CA 2.316 63.848 61.300 0.387 0.000 1.451 74 I CB -0.837 37.346 38.000 0.305 0.000 1.089 74 I HN 0.039 nan 8.210 nan 0.000 0.441 75 T N -2.121 112.548 114.554 0.193 0.000 2.770 75 T HA -0.179 4.123 4.350 -0.080 0.000 0.263 75 T C 1.813 176.507 174.700 -0.010 0.000 1.039 75 T CA 1.302 63.443 62.100 0.068 0.000 1.142 75 T CB -0.568 68.343 68.868 0.071 0.000 0.868 75 T HN 0.352 nan 8.240 nan 0.000 0.435 76 Q N 1.577 121.379 119.800 0.002 0.000 2.124 76 Q HA 0.283 4.575 4.340 -0.080 0.000 0.202 76 Q C 2.646 178.635 176.000 -0.018 0.000 0.977 76 Q CA 1.570 57.315 55.803 -0.097 0.000 0.850 76 Q CB -0.734 27.814 28.738 -0.316 0.000 0.901 76 Q HN 0.738 nan 8.270 nan 0.000 0.429 77 A N -0.144 122.741 122.820 0.108 0.000 1.930 77 A HA -0.155 4.117 4.320 -0.080 0.000 0.217 77 A C 2.203 179.826 177.584 0.065 0.000 1.175 77 A CA 1.759 53.885 52.037 0.148 0.000 0.627 77 A CB -0.797 18.344 19.000 0.235 0.000 0.815 77 A HN 0.340 nan 8.150 nan 0.000 0.443 78 T N -0.322 114.214 114.554 -0.030 0.000 2.867 78 T HA -0.007 4.295 4.350 -0.080 0.000 0.268 78 T C 1.910 176.406 174.700 -0.339 0.000 1.057 78 T CA 1.277 63.259 62.100 -0.196 0.000 1.136 78 T CB -0.427 68.233 68.868 -0.346 0.000 0.874 78 T HN 0.578 nan 8.240 nan 0.000 0.466 79 G N 0.895 109.534 108.800 -0.269 0.000 2.408 79 G HA2 -0.145 3.767 3.960 -0.080 0.000 0.217 79 G HA3 -0.145 3.767 3.960 -0.080 0.000 0.217 79 G C 1.664 176.514 174.900 -0.084 0.000 1.150 79 G CA 0.705 45.679 45.100 -0.211 0.000 0.776 79 G HN 0.434 nan 8.290 nan 0.000 0.542 80 V N -0.640 119.217 119.914 -0.095 0.000 2.358 80 V HA -0.124 3.948 4.120 -0.080 0.000 0.246 80 V C 2.238 178.277 176.094 -0.090 0.000 1.047 80 V CA 1.684 63.830 62.300 -0.256 0.000 1.035 80 V CB -0.554 31.007 31.823 -0.437 0.000 0.658 80 V HN 0.609 nan 8.190 nan 0.000 0.452 81 W N 0.033 121.267 121.300 -0.110 0.000 2.358 81 W HA -0.178 4.431 4.660 -0.085 0.000 0.303 81 W C 2.235 178.612 176.519 -0.236 0.000 1.208 81 W CA 1.442 58.696 57.345 -0.151 0.000 1.274 81 W CB -0.359 29.052 29.460 -0.081 0.000 1.138 81 W HN 0.212 nan 8.180 nan 0.000 0.515 82 F N 0.725 120.517 119.950 -0.264 0.000 2.091 82 F HA -0.229 4.258 4.527 -0.066 0.000 0.299 82 F C 2.552 177.502 175.800 -1.416 0.000 1.103 82 F CA 1.728 59.235 58.000 -0.821 0.000 1.228 82 F CB -1.667 37.004 39.000 -0.548 0.000 0.984 82 F HN -0.011 nan 8.300 nan 0.000 0.477 83 A N -0.404 122.087 122.820 -0.549 0.000 1.883 83 A HA -0.280 3.992 4.320 -0.080 0.000 0.217 83 A C 2.237 179.636 177.584 -0.308 0.000 1.186 83 A CA 2.243 54.103 52.037 -0.294 0.000 0.624 83 A CB -0.727 18.449 19.000 0.294 0.000 0.822 83 A HN 0.254 nan 8.150 nan 0.000 0.444 84 K N 0.127 120.362 120.400 -0.275 0.000 2.025 84 K HA -0.143 4.129 4.320 -0.080 0.000 0.207 84 K C 1.968 178.179 176.600 -0.648 0.000 1.049 84 K CA 1.992 58.081 56.287 -0.330 0.000 0.933 84 K CB -0.284 31.987 32.500 -0.382 0.000 0.714 84 K HN 0.247 nan 8.250 nan 0.000 0.438 85 K N -0.019 119.739 120.400 -1.070 0.000 2.074 85 K HA -0.119 4.153 4.320 -0.080 0.000 0.209 85 K C 1.804 177.846 176.600 -0.929 0.000 1.048 85 K CA 1.647 57.182 56.287 -1.253 0.000 0.926 85 K CB -0.586 30.816 32.500 -1.832 0.000 0.713 85 K HN 0.137 nan 8.250 nan 0.000 0.444 86 F N 0.808 120.204 119.950 -0.924 0.000 2.134 86 F HA -0.152 4.339 4.527 -0.059 0.000 0.299 86 F C 2.489 178.134 175.800 -0.257 0.000 1.097 86 F CA 1.717 59.278 58.000 -0.732 0.000 1.264 86 F CB -1.742 36.755 39.000 -0.838 0.000 1.001 86 F HN 0.279 nan 8.300 nan 0.000 0.479 87 T N -2.382 112.098 114.554 -0.123 0.000 2.951 87 T HA -0.116 4.186 4.350 -0.080 0.000 0.268 87 T C 1.588 176.183 174.700 -0.175 0.000 1.073 87 T CA 1.352 63.320 62.100 -0.221 0.000 1.134 87 T CB -0.401 68.076 68.868 -0.651 0.000 0.884 87 T HN 0.372 nan 8.240 nan 0.000 0.479 88 E N 0.869 120.941 120.200 -0.214 0.000 2.170 88 E HA -0.027 4.276 4.350 -0.080 0.000 0.191 88 E C 1.584 178.135 176.600 -0.082 0.000 0.981 88 E CA 0.911 57.218 56.400 -0.154 0.000 0.830 88 E CB -0.011 29.543 29.700 -0.243 0.000 0.775 88 E HN 0.450 nan 8.360 nan 0.000 0.470 89 D N -0.256 120.089 120.400 -0.092 0.000 2.289 89 D HA -0.062 4.531 4.640 -0.080 0.000 0.207 89 D C -0.092 176.377 176.300 0.282 0.000 0.966 89 D CA 0.251 54.275 54.000 0.040 0.000 0.868 89 D CB -0.006 40.738 40.800 -0.093 0.000 0.943 89 D HN 0.058 nan 8.370 nan 0.000 0.514 90 Y N 0.725 121.183 120.300 0.264 0.000 2.569 90 Y HA 0.315 4.807 4.550 -0.096 0.000 0.332 90 Y C 1.515 177.465 175.900 0.083 0.000 1.120 90 Y CA 0.790 59.008 58.100 0.197 0.000 1.416 90 Y CB 0.325 38.857 38.460 0.121 0.000 1.210 90 Y HN 0.176 nan 8.280 nan 0.000 0.528 91 G N 4.352 112.777 108.800 -0.626 0.000 2.176 91 G HA2 -0.256 3.657 3.960 -0.080 0.000 0.253 91 G HA3 -0.256 3.657 3.960 -0.080 0.000 0.253 91 G C 0.780 175.571 174.900 -0.182 0.000 0.979 91 G CA 0.565 45.384 45.100 -0.469 0.000 0.641 91 G HN 0.546 nan 8.290 nan 0.000 0.530 92 Q N -0.308 119.441 119.800 -0.084 0.000 2.580 92 Q HA 0.194 4.486 4.340 -0.080 0.000 0.239 92 Q C 0.391 176.392 176.000 0.003 0.000 0.873 92 Q CA 0.829 56.615 55.803 -0.029 0.000 0.951 92 Q CB 0.292 29.026 28.738 -0.007 0.000 1.172 92 Q HN 0.548 nan 8.270 nan 0.000 0.616 93 D N 1.956 122.391 120.400 0.058 0.000 2.317 93 D HA 0.169 4.761 4.640 -0.080 0.000 0.234 93 D C -1.868 174.477 176.300 0.074 0.000 1.112 93 D CA -2.000 52.056 54.000 0.094 0.000 0.840 93 D CB 1.905 42.816 40.800 0.185 0.000 1.078 93 D HN -0.199 nan 8.370 nan 0.000 0.486 94 P HA -0.193 nan 4.420 nan 0.000 0.215 94 P C 1.249 178.555 177.300 0.010 0.000 1.157 94 P CA 0.857 63.956 63.100 -0.002 0.000 0.874 94 P CB 0.214 31.908 31.700 -0.010 0.000 0.790 95 S N -1.982 113.741 115.700 0.038 0.000 2.345 95 S HA -0.157 4.265 4.470 -0.080 0.000 0.220 95 S C 1.787 176.435 174.600 0.079 0.000 1.031 95 S CA 0.835 59.054 58.200 0.032 0.000 0.996 95 S CB -1.080 62.129 63.200 0.015 0.000 0.882 95 S HN -0.006 nan 8.310 nan 0.000 0.445 96 F N 2.388 122.356 119.950 0.031 0.000 2.171 96 F HA -0.034 4.444 4.527 -0.081 0.000 0.300 96 F C 2.320 178.177 175.800 0.095 0.000 1.090 96 F CA 1.893 59.944 58.000 0.084 0.000 1.293 96 F CB -1.007 38.118 39.000 0.209 0.000 1.013 96 F HN 0.190 nan 8.300 nan 0.000 0.486 97 T N 0.412 114.952 114.554 -0.023 0.000 2.746 97 T HA -0.154 4.148 4.350 -0.080 0.000 0.267 97 T C 2.257 176.913 174.700 -0.073 0.000 1.039 97 T CA 1.393 63.440 62.100 -0.089 0.000 1.142 97 T CB -0.795 67.961 68.868 -0.187 0.000 0.866 97 T HN 0.342 nan 8.240 nan 0.000 0.444 98 A N 0.970 123.744 122.820 -0.075 0.000 1.930 98 A HA 0.018 4.290 4.320 -0.080 0.000 0.217 98 A C 2.280 179.807 177.584 -0.096 0.000 1.175 98 A CA 1.018 53.016 52.037 -0.064 0.000 0.627 98 A CB -0.708 18.261 19.000 -0.052 0.000 0.815 98 A HN 0.515 nan 8.150 nan 0.000 0.443 99 I N -0.632 119.845 120.570 -0.155 0.000 2.142 99 I HA -0.232 3.890 4.170 -0.080 0.000 0.240 99 I C 2.370 178.344 176.117 -0.237 0.000 1.078 99 I CA 1.182 62.374 61.300 -0.180 0.000 1.343 99 I CB -0.303 37.587 38.000 -0.184 0.000 1.046 99 I HN 0.276 nan 8.210 nan 0.000 0.405 100 L N 0.335 121.313 121.223 -0.409 0.000 2.275 100 L HA -0.206 4.086 4.340 -0.080 0.000 0.215 100 L C 1.659 178.413 176.870 -0.192 0.000 1.119 100 L CA 1.072 55.684 54.840 -0.380 0.000 0.790 100 L CB -0.443 41.260 42.059 -0.593 0.000 0.919 100 L HN 0.300 nan 8.230 nan 0.000 0.443 101 D N -1.237 119.119 120.400 -0.072 0.000 2.317 101 D HA -0.055 4.537 4.640 -0.080 0.000 0.211 101 D C 1.815 178.094 176.300 -0.035 0.000 0.966 101 D CA 0.753 54.746 54.000 -0.011 0.000 0.876 101 D CB 0.550 41.373 40.800 0.038 0.000 0.927 101 D HN 0.172 nan 8.370 nan 0.000 0.519 102 S N -1.129 114.539 115.700 -0.052 0.000 2.589 102 S HA 0.276 4.699 4.470 -0.080 0.000 0.235 102 S C 0.638 175.224 174.600 -0.024 0.000 1.051 102 S CA -0.202 57.978 58.200 -0.032 0.000 0.978 102 S CB 1.449 64.634 63.200 -0.025 0.000 0.929 102 S HN 0.054 nan 8.310 nan 0.000 0.523 103 M N 1.293 120.867 119.600 -0.044 0.000 2.593 103 M HA 0.459 4.892 4.480 -0.080 0.000 0.290 103 M C -1.849 174.438 176.300 -0.022 0.000 1.244 103 M CA -0.748 54.547 55.300 -0.008 0.000 0.857 103 M CB 1.984 34.590 32.600 0.009 0.000 1.738 103 M HN -0.156 nan 8.290 nan 0.000 0.461 104 D N 1.718 122.149 120.400 0.052 0.000 2.181 104 D HA 0.645 5.237 4.640 -0.080 0.000 0.248 104 D C -0.901 175.469 176.300 0.117 0.000 1.020 104 D CA -0.074 53.951 54.000 0.043 0.000 0.891 104 D CB 1.659 42.533 40.800 0.123 0.000 1.187 104 D HN 0.388 nan 8.370 nan 0.000 0.443 105 I N 1.439 122.028 120.570 0.032 0.000 2.436 105 I HA 0.305 4.427 4.170 -0.080 0.000 0.289 105 I C -0.827 175.388 176.117 0.164 0.000 1.010 105 I CA -0.777 60.613 61.300 0.150 0.000 1.098 105 I CB 1.127 39.077 38.000 -0.084 0.000 1.266 105 I HN 0.054 nan 8.210 nan 0.000 0.434 106 F N 6.701 126.842 119.950 0.319 0.000 2.426 106 F HA 0.489 4.963 4.527 -0.087 0.000 0.348 106 F C -0.309 175.473 175.800 -0.030 0.000 1.124 106 F CA -0.685 57.468 58.000 0.255 0.000 1.008 106 F CB 1.569 40.865 39.000 0.494 0.000 1.139 106 F HN 0.225 nan 8.300 nan 0.000 0.452 107 L N 3.864 125.184 121.223 0.162 0.000 2.325 107 L HA 0.473 4.765 4.340 -0.080 0.000 0.281 107 L C -0.565 176.257 176.870 -0.081 0.000 1.004 107 L CA -0.268 54.601 54.840 0.047 0.000 0.823 107 L CB 1.521 43.799 42.059 0.366 0.000 1.236 107 L HN 0.631 nan 8.230 nan 0.000 0.415 108 E N 4.883 124.927 120.200 -0.260 0.000 2.121 108 E HA 0.254 4.556 4.350 -0.080 0.000 0.255 108 E C 0.549 177.125 176.600 -0.039 0.000 0.906 108 E CA -0.187 56.140 56.400 -0.122 0.000 0.745 108 E CB 0.719 30.346 29.700 -0.121 0.000 1.155 108 E HN 0.806 nan 8.360 nan 0.000 0.424 109 I N 2.709 123.291 120.570 0.019 0.000 2.252 109 I HA -0.110 4.012 4.170 -0.080 0.000 0.245 109 I C 0.501 176.596 176.117 -0.037 0.000 1.102 109 I CA 0.703 62.002 61.300 -0.002 0.000 1.385 109 I CB 0.288 38.308 38.000 0.034 0.000 1.064 109 I HN 0.280 nan 8.210 nan 0.000 0.414 110 V N 1.165 121.095 119.914 0.027 0.000 2.276 110 V HA 0.121 4.193 4.120 -0.080 0.000 0.268 110 V C 0.859 177.004 176.094 0.086 0.000 1.032 110 V CA -0.143 62.149 62.300 -0.013 0.000 0.810 110 V CB 0.690 32.518 31.823 0.008 0.000 1.060 110 V HN 0.181 nan 8.190 nan 0.000 0.446 111 T N 1.561 116.164 114.554 0.081 0.000 2.995 111 T HA -0.065 4.237 4.350 -0.080 0.000 0.269 111 T C 1.071 175.862 174.700 0.152 0.000 1.091 111 T CA 1.344 63.530 62.100 0.143 0.000 1.128 111 T CB -0.158 68.813 68.868 0.171 0.000 0.891 111 T HN 0.519 nan 8.240 nan 0.000 0.492 112 N N 0.875 119.665 118.700 0.150 0.000 2.841 112 N HA 0.271 4.963 4.740 -0.080 0.000 0.257 112 N C -2.498 173.151 175.510 0.233 0.000 1.396 112 N CA -2.301 50.864 53.050 0.191 0.000 0.823 112 N CB 1.463 40.080 38.487 0.217 0.000 1.162 112 N HN -0.090 nan 8.380 nan 0.000 0.503 113 P HA -0.084 nan 4.420 nan 0.000 0.215 113 P C 0.546 178.001 177.300 0.259 0.000 1.157 113 P CA 1.154 64.398 63.100 0.241 0.000 0.868 113 P CB 0.453 32.279 31.700 0.209 0.000 0.788 114 D N -0.843 119.687 120.400 0.217 0.000 2.097 114 D HA -0.106 4.486 4.640 -0.080 0.000 0.195 114 D C 2.291 178.731 176.300 0.233 0.000 0.989 114 D CA 1.775 55.887 54.000 0.188 0.000 0.827 114 D CB -1.269 39.622 40.800 0.151 0.000 0.966 114 D HN 0.152 nan 8.370 nan 0.000 0.456 115 G N 0.076 109.061 108.800 0.309 0.000 2.418 115 G HA2 -0.280 3.632 3.960 -0.080 0.000 0.217 115 G HA3 -0.280 3.632 3.960 -0.080 0.000 0.217 115 G C 1.485 176.694 174.900 0.515 0.000 1.158 115 G CA 0.328 45.700 45.100 0.452 0.000 0.771 115 G HN 0.182 nan 8.290 nan 0.000 0.545 116 F N 2.559 122.687 119.950 0.297 0.000 2.069 116 F HA -0.020 4.461 4.527 -0.077 0.000 0.298 116 F C 2.830 178.821 175.800 0.318 0.000 1.113 116 F CA 1.181 59.357 58.000 0.292 0.000 1.214 116 F CB -0.611 38.497 39.000 0.181 0.000 0.978 116 F HN 0.234 nan 8.300 nan 0.000 0.474 117 A N -0.408 122.546 122.820 0.225 0.000 1.940 117 A HA -0.249 4.023 4.320 -0.080 0.000 0.219 117 A C 2.198 179.863 177.584 0.136 0.000 1.176 117 A CA 1.697 53.784 52.037 0.083 0.000 0.631 117 A CB -1.618 17.441 19.000 0.097 0.000 0.814 117 A HN 0.471 nan 8.150 nan 0.000 0.446 118 F N 1.761 121.726 119.950 0.026 0.000 2.134 118 F HA -0.169 4.310 4.527 -0.080 0.000 0.299 118 F C 2.813 178.628 175.800 0.025 0.000 1.097 118 F CA 2.257 60.234 58.000 -0.039 0.000 1.264 118 F CB -0.618 38.264 39.000 -0.196 0.000 1.001 118 F HN 0.367 nan 8.300 nan 0.000 0.479 119 T N -3.191 111.490 114.554 0.211 0.000 2.929 119 T HA -0.214 4.088 4.350 -0.080 0.000 0.271 119 T C 1.925 176.633 174.700 0.013 0.000 1.085 119 T CA 1.726 63.903 62.100 0.128 0.000 1.125 119 T CB -0.678 68.390 68.868 0.333 0.000 0.874 119 T HN 0.422 nan 8.240 nan 0.000 0.494 120 H N -0.191 118.885 119.070 0.010 0.000 2.465 120 H HA 0.283 4.790 4.556 -0.080 0.000 0.289 120 H C 2.578 177.850 175.328 -0.092 0.000 1.022 120 H CA 1.122 57.159 56.048 -0.019 0.000 1.340 120 H CB 0.236 29.877 29.762 -0.202 0.000 1.437 120 H HN 0.476 nan 8.280 nan 0.000 0.539 121 S N -0.436 115.235 115.700 -0.048 0.000 2.371 121 S HA -0.030 4.392 4.470 -0.080 0.000 0.219 121 S C 1.724 176.155 174.600 -0.282 0.000 1.040 121 S CA 0.751 58.866 58.200 -0.142 0.000 0.958 121 S CB 0.410 63.536 63.200 -0.123 0.000 0.860 121 S HN 0.309 nan 8.310 nan 0.000 0.487 122 Q N -0.210 119.240 119.800 -0.583 0.000 2.534 122 Q HA 0.352 4.644 4.340 -0.080 0.000 0.252 122 Q C -0.205 175.477 176.000 -0.529 0.000 0.850 122 Q CA 0.243 55.648 55.803 -0.664 0.000 0.974 122 Q CB 0.071 28.163 28.738 -1.076 0.000 1.205 122 Q HN 0.391 nan 8.270 nan 0.000 0.593 123 N N 0.768 119.115 118.700 -0.588 0.000 2.549 123 N HA 0.137 4.829 4.740 -0.080 0.000 0.281 123 N C 0.153 175.629 175.510 -0.055 0.000 1.084 123 N CA 0.005 52.951 53.050 -0.174 0.000 0.862 123 N CB 1.577 40.127 38.487 0.105 0.000 1.333 123 N HN -0.133 nan 8.380 nan 0.000 0.523 124 R N 3.312 123.738 120.500 -0.123 0.000 2.200 124 R HA 0.113 4.406 4.340 -0.080 0.000 0.234 124 R C 0.661 176.846 176.300 -0.192 0.000 1.127 124 R CA 1.553 57.518 56.100 -0.224 0.000 0.989 124 R CB -0.145 29.947 30.300 -0.347 0.000 0.869 124 R HN 0.677 nan 8.270 nan 0.000 0.459 125 L N -0.184 120.998 121.223 -0.068 0.000 2.700 125 L HA 0.192 4.484 4.340 -0.080 0.000 0.234 125 L C 0.267 177.132 176.870 -0.008 0.000 1.156 125 L CA -0.690 54.094 54.840 -0.093 0.000 0.946 125 L CB -0.166 41.846 42.059 -0.078 0.000 1.216 125 L HN 0.231 nan 8.230 nan 0.000 0.493 126 W N 3.161 124.467 121.300 0.011 0.000 2.210 126 W HA 0.031 4.643 4.660 -0.080 0.000 0.330 126 W C 0.980 177.528 176.519 0.048 0.000 1.334 126 W CA 0.224 57.629 57.345 0.100 0.000 1.227 126 W CB 0.776 30.448 29.460 0.353 0.000 1.178 126 W HN 0.319 nan 8.180 nan 0.000 0.560 127 R N 2.913 123.087 120.500 -0.543 0.000 2.342 127 R HA 0.191 4.483 4.340 -0.080 0.000 0.204 127 R C 0.271 176.466 176.300 -0.174 0.000 0.882 127 R CA -0.192 55.736 56.100 -0.286 0.000 1.041 127 R CB 0.195 30.244 30.300 -0.420 0.000 1.188 127 R HN 0.213 nan 8.270 nan 0.000 0.598 128 K N 1.733 121.813 120.400 -0.533 0.000 2.273 128 K HA 0.128 4.401 4.320 -0.080 0.000 0.240 128 K C 0.362 177.163 176.600 0.335 0.000 1.056 128 K CA 0.274 56.505 56.287 -0.093 0.000 0.910 128 K CB 0.585 32.955 32.500 -0.216 0.000 1.196 128 K HN 0.139 nan 8.250 nan 0.000 0.509 129 T N -1.101 113.617 114.554 0.274 0.000 2.833 129 T HA 0.214 4.516 4.350 -0.080 0.000 0.312 129 T C 0.782 175.639 174.700 0.261 0.000 1.085 129 T CA -0.533 61.714 62.100 0.244 0.000 0.955 129 T CB 0.502 69.432 68.868 0.104 0.000 1.353 129 T HN 0.349 nan 8.240 nan 0.000 0.544 130 R N 0.412 120.942 120.500 0.051 0.000 2.629 130 R HA 0.259 4.551 4.340 -0.080 0.000 0.386 130 R C 0.434 176.546 176.300 -0.313 0.000 1.071 130 R CA -0.235 55.795 56.100 -0.117 0.000 1.104 130 R CB -0.156 30.042 30.300 -0.171 0.000 1.370 130 R HN 0.844 nan 8.270 nan 0.000 0.574 131 S N 0.299 115.703 115.700 -0.493 0.000 2.562 131 S HA 0.268 4.691 4.470 -0.080 0.000 0.281 131 S C 0.752 175.004 174.600 -0.581 0.000 1.333 131 S CA -0.682 56.841 58.200 -1.128 0.000 1.052 131 S CB 1.391 64.166 63.200 -0.708 0.000 0.884 131 S HN 0.100 nan 8.310 nan 0.000 0.506 132 V N 0.068 119.662 119.914 -0.534 0.000 2.630 132 V HA 0.911 4.983 4.120 -0.080 0.000 0.305 132 V C -0.108 175.951 176.094 -0.057 0.000 1.046 132 V CA -0.633 61.577 62.300 -0.149 0.000 0.934 132 V CB 1.243 33.059 31.823 -0.012 0.000 1.003 132 V HN 1.087 nan 8.190 nan 0.000 0.451 133 T N 0.116 114.660 114.554 -0.017 0.000 2.848 133 T HA 0.426 4.728 4.350 -0.080 0.000 0.285 133 T C 0.944 175.654 174.700 0.016 0.000 0.995 133 T CA 0.099 62.209 62.100 0.017 0.000 0.970 133 T CB 1.333 70.219 68.868 0.029 0.000 0.976 133 T HN 1.197 nan 8.240 nan 0.000 0.441 134 S N 1.876 117.594 115.700 0.031 0.000 2.442 134 S HA -0.171 4.251 4.470 -0.080 0.000 0.236 134 S C 2.111 176.720 174.600 0.014 0.000 1.007 134 S CA 0.999 59.214 58.200 0.025 0.000 0.965 134 S CB -0.901 62.319 63.200 0.033 0.000 0.773 134 S HN 0.938 nan 8.310 nan 0.000 0.504 135 S N 0.394 116.102 115.700 0.014 0.000 2.442 135 S HA 0.090 4.513 4.470 -0.080 0.000 0.236 135 S C 0.799 175.385 174.600 -0.023 0.000 1.007 135 S CA 0.557 58.758 58.200 0.003 0.000 0.965 135 S CB -0.423 62.784 63.200 0.012 0.000 0.773 135 S HN 0.567 nan 8.310 nan 0.000 0.504 136 S N -1.378 114.302 115.700 -0.033 0.000 2.618 136 S HA 0.623 5.045 4.470 -0.080 0.000 0.277 136 S C 0.102 174.682 174.600 -0.035 0.000 1.138 136 S CA -0.847 57.323 58.200 -0.051 0.000 0.844 136 S CB 1.097 64.234 63.200 -0.105 0.000 1.127 136 S HN 0.248 nan 8.310 nan 0.000 0.474 137 L N 1.184 122.388 121.223 -0.032 0.000 2.418 137 L HA 0.232 4.524 4.340 -0.080 0.000 0.218 137 L C 0.562 177.424 176.870 -0.014 0.000 1.125 137 L CA 0.204 55.034 54.840 -0.017 0.000 0.835 137 L CB -0.005 42.048 42.059 -0.011 0.000 0.953 137 L HN 0.522 nan 8.230 nan 0.000 0.454 138 c N 0.081 118.664 118.600 -0.029 0.000 2.605 138 c HA 0.378 4.900 4.570 -0.080 0.000 0.404 138 c C 0.575 174.668 174.090 0.005 0.000 1.284 138 c CA -0.834 55.492 56.329 -0.006 0.000 2.199 138 c CB 1.131 43.613 42.510 -0.046 0.000 2.647 138 c HN -0.032 nan 8.230 nan 0.000 0.604 139 V N 2.393 122.357 119.914 0.082 0.000 2.715 139 V HA 0.910 4.982 4.120 -0.080 0.000 0.310 139 V C 0.463 176.705 176.094 0.247 0.000 1.054 139 V CA 0.588 62.935 62.300 0.077 0.000 0.928 139 V CB 1.101 32.886 31.823 -0.063 0.000 1.007 139 V HN 1.459 nan 8.190 nan 0.000 0.437 140 G N 2.651 111.540 108.800 0.149 0.000 2.690 140 G HA2 0.105 4.017 3.960 -0.080 0.000 0.686 140 G HA3 0.105 4.017 3.960 -0.080 0.000 0.686 140 G C -1.283 173.735 174.900 0.198 0.000 1.277 140 G CA -0.348 44.879 45.100 0.212 0.000 0.799 140 G HN 1.003 nan 8.290 nan 0.000 0.613 141 V N 1.003 120.995 119.914 0.130 0.000 2.876 141 V HA 0.579 4.651 4.120 -0.080 0.000 0.312 141 V C -0.359 175.776 176.094 0.069 0.000 1.085 141 V CA -0.528 61.819 62.300 0.080 0.000 0.945 141 V CB 2.015 33.810 31.823 -0.047 0.000 1.017 141 V HN 0.983 nan 8.190 nan 0.000 0.428 142 D N 2.755 123.194 120.400 0.065 0.000 2.374 142 D HA 0.295 4.887 4.640 -0.080 0.000 0.240 142 D C 1.039 177.462 176.300 0.205 0.000 1.229 142 D CA 0.309 54.398 54.000 0.148 0.000 0.895 142 D CB 1.669 42.551 40.800 0.136 0.000 1.046 142 D HN 0.660 nan 8.370 nan 0.000 0.498 143 A N 4.495 127.450 122.820 0.226 0.000 2.076 143 A HA -0.240 4.032 4.320 -0.080 0.000 0.220 143 A C 1.793 179.599 177.584 0.370 0.000 1.160 143 A CA 1.057 53.218 52.037 0.205 0.000 0.653 143 A CB -0.304 18.804 19.000 0.180 0.000 0.801 143 A HN 0.558 nan 8.150 nan 0.000 0.455 144 N N -0.785 118.144 118.700 0.381 0.000 2.322 144 N HA 0.100 4.792 4.740 -0.080 0.000 0.216 144 N C 0.882 176.622 175.510 0.384 0.000 1.144 144 N CA 0.175 53.471 53.050 0.410 0.000 0.830 144 N CB -0.131 38.507 38.487 0.251 0.000 1.034 144 N HN 0.452 nan 8.380 nan 0.000 0.484 145 R N -1.356 119.367 120.500 0.372 0.000 2.541 145 R HA 0.239 4.531 4.340 -0.080 0.000 0.332 145 R C 0.642 177.135 176.300 0.323 0.000 0.951 145 R CA -0.072 56.200 56.100 0.286 0.000 1.136 145 R CB 0.181 30.599 30.300 0.196 0.000 1.449 145 R HN 0.170 nan 8.270 nan 0.000 0.531 146 N N -0.023 118.884 118.700 0.346 0.000 2.280 146 N HA 0.011 4.703 4.740 -0.080 0.000 0.192 146 N C -0.547 175.003 175.510 0.066 0.000 1.109 146 N CA -0.029 53.150 53.050 0.215 0.000 0.855 146 N CB 0.426 38.891 38.487 -0.038 0.000 0.974 146 N HN 0.016 nan 8.380 nan 0.000 0.482 147 W N 1.028 122.362 121.300 0.057 0.000 2.215 147 W HA 0.190 4.803 4.660 -0.078 0.000 0.342 147 W C 0.597 177.118 176.519 0.004 0.000 1.237 147 W CA -0.543 56.753 57.345 -0.082 0.000 1.283 147 W CB 0.202 29.612 29.460 -0.084 0.000 1.131 147 W HN -0.058 nan 8.180 nan 0.000 0.606 148 D N 1.519 122.008 120.400 0.149 0.000 2.608 148 D HA 0.389 4.981 4.640 -0.080 0.000 0.224 148 D C -0.905 175.543 176.300 0.246 0.000 1.123 148 D CA 0.163 54.257 54.000 0.156 0.000 1.030 148 D CB -0.609 40.255 40.800 0.108 0.000 1.093 148 D HN 0.363 nan 8.370 nan 0.000 0.497 149 A N 1.204 124.087 122.820 0.105 0.000 2.684 149 A HA 0.575 4.847 4.320 -0.080 0.000 0.289 149 A C 0.883 178.069 177.584 -0.663 0.000 1.139 149 A CA -0.310 51.592 52.037 -0.225 0.000 0.793 149 A CB 0.529 19.537 19.000 0.014 0.000 1.334 149 A HN 0.485 nan 8.150 nan 0.000 0.408 150 G N 1.017 109.302 108.800 -0.858 0.000 2.249 150 G HA2 -0.224 3.688 3.960 -0.080 0.000 0.273 150 G HA3 -0.224 3.688 3.960 -0.080 0.000 0.273 150 G C 0.116 174.884 174.900 -0.220 0.000 1.036 150 G CA 0.503 45.211 45.100 -0.652 0.000 0.824 150 G HN 1.777 nan 8.290 nan 0.000 0.504 151 F N 0.768 120.580 119.950 -0.230 0.000 2.608 151 F HA 0.384 4.862 4.527 -0.081 0.000 0.380 151 F C 1.534 177.204 175.800 -0.216 0.000 1.083 151 F CA 1.388 59.279 58.000 -0.181 0.000 1.266 151 F CB 0.478 39.388 39.000 -0.149 0.000 1.076 151 F HN 1.082 nan 8.300 nan 0.000 0.574 152 G N 3.812 111.881 108.800 -1.218 0.000 2.179 152 G HA2 -0.296 3.616 3.960 -0.080 0.000 0.260 152 G HA3 -0.296 3.616 3.960 -0.080 0.000 0.260 152 G C 0.538 175.242 174.900 -0.327 0.000 0.977 152 G CA 0.296 44.815 45.100 -0.967 0.000 0.641 152 G HN 0.695 nan 8.290 nan 0.000 0.533 153 K N 0.388 120.666 120.400 -0.203 0.000 2.155 153 K HA 0.691 4.963 4.320 -0.080 0.000 0.237 153 K C 1.132 177.721 176.600 -0.017 0.000 1.040 153 K CA -0.223 56.027 56.287 -0.062 0.000 0.912 153 K CB 0.509 33.008 32.500 -0.003 0.000 1.137 153 K HN 0.567 nan 8.250 nan 0.000 0.498 154 A N -0.044 122.784 122.820 0.013 0.000 2.561 154 A HA 0.342 4.614 4.320 -0.080 0.000 0.234 154 A C 0.913 178.525 177.584 0.047 0.000 1.055 154 A CA 1.052 53.109 52.037 0.033 0.000 0.756 154 A CB -0.772 18.240 19.000 0.019 0.000 0.986 154 A HN 0.861 nan 8.150 nan 0.000 0.505 155 G N -0.320 108.532 108.800 0.086 0.000 2.143 155 G HA2 0.413 4.325 3.960 -0.080 0.000 0.175 155 G HA3 0.413 4.325 3.960 -0.080 0.000 0.175 155 G C 0.058 175.019 174.900 0.101 0.000 1.004 155 G CA 0.335 45.504 45.100 0.115 0.000 0.671 155 G HN 2.532 nan 8.290 nan 0.000 0.512 156 A N -1.149 121.725 122.820 0.089 0.000 2.605 156 A HA 0.915 5.187 4.320 -0.080 0.000 0.294 156 A C -0.304 177.326 177.584 0.077 0.000 1.062 156 A CA 0.536 52.630 52.037 0.095 0.000 0.682 156 A CB 1.174 20.249 19.000 0.125 0.000 1.278 156 A HN 1.708 nan 8.150 nan 0.000 0.410 157 S N -0.092 115.609 115.700 0.002 0.000 2.525 157 S HA 0.540 4.962 4.470 -0.080 0.000 0.290 157 S C 1.056 175.513 174.600 -0.237 0.000 1.152 157 S CA 0.275 58.445 58.200 -0.050 0.000 1.072 157 S CB 1.003 64.191 63.200 -0.021 0.000 1.027 157 S HN 1.770 nan 8.310 nan 0.000 0.500 158 S N 2.417 118.030 115.700 -0.145 0.000 2.577 158 S HA 0.182 4.604 4.470 -0.080 0.000 0.219 158 S C 0.529 175.117 174.600 -0.020 0.000 0.962 158 S CA -0.306 57.811 58.200 -0.137 0.000 0.921 158 S CB -0.036 63.199 63.200 0.057 0.000 0.789 158 S HN 0.547 nan 8.310 nan 0.000 0.497 159 S N 2.445 118.090 115.700 -0.091 0.000 2.438 159 S HA 0.448 4.870 4.470 -0.080 0.000 0.293 159 S C -1.928 172.321 174.600 -0.586 0.000 1.141 159 S CA -1.626 56.429 58.200 -0.241 0.000 1.080 159 S CB 1.054 64.167 63.200 -0.144 0.000 0.978 159 S HN 0.024 nan 8.310 nan 0.000 0.479 160 P HA -0.045 nan 4.420 nan 0.000 0.217 160 P C 0.854 177.829 177.300 -0.542 0.000 1.148 160 P CA 1.009 63.302 63.100 -1.346 0.000 0.828 160 P CB 0.030 31.264 31.700 -0.776 0.000 0.783 161 c N -2.016 116.393 118.600 -0.319 0.000 2.539 161 c HA 0.153 4.676 4.570 -0.080 0.000 0.268 161 c C 1.562 175.579 174.090 -0.121 0.000 1.395 161 c CA -0.100 56.135 56.329 -0.156 0.000 1.757 161 c CB -1.548 40.896 42.510 -0.109 0.000 1.851 161 c HN 0.221 nan 8.230 nan 0.000 0.545 162 S N 0.918 116.540 115.700 -0.131 0.000 2.576 162 S HA 0.057 4.479 4.470 -0.080 0.000 0.276 162 S C 1.201 175.755 174.600 -0.077 0.000 1.339 162 S CA -0.086 58.067 58.200 -0.079 0.000 1.039 162 S CB 0.505 63.676 63.200 -0.049 0.000 0.902 162 S HN 0.427 nan 8.310 nan 0.000 0.516 163 E N 1.872 122.009 120.200 -0.105 0.000 2.347 163 E HA -0.062 4.240 4.350 -0.080 0.000 0.196 163 E C 1.301 177.832 176.600 -0.115 0.000 1.008 163 E CA 1.194 57.494 56.400 -0.166 0.000 0.852 163 E CB -0.150 29.447 29.700 -0.173 0.000 0.783 163 E HN 0.837 nan 8.360 nan 0.000 0.505 164 T N -2.206 112.322 114.554 -0.043 0.000 3.266 164 T HA 0.052 4.354 4.350 -0.080 0.000 0.278 164 T C 0.217 174.941 174.700 0.040 0.000 1.010 164 T CA -0.676 61.425 62.100 0.002 0.000 0.909 164 T CB -0.618 68.256 68.868 0.010 0.000 1.122 164 T HN -0.067 nan 8.240 nan 0.000 0.536 165 Y N 4.483 124.715 120.300 -0.114 0.000 2.721 165 Y HA 0.127 4.629 4.550 -0.079 0.000 0.329 165 Y C 1.310 177.154 175.900 -0.093 0.000 1.211 165 Y CA -0.679 57.315 58.100 -0.176 0.000 1.512 165 Y CB 0.442 38.814 38.460 -0.147 0.000 1.249 165 Y HN 0.502 nan 8.280 nan 0.000 0.549 166 H N 3.354 122.193 119.070 -0.384 0.000 2.551 166 H HA 0.446 4.954 4.556 -0.080 0.000 0.266 166 H C 0.947 176.000 175.328 -0.459 0.000 0.964 166 H CA -0.309 55.523 56.048 -0.360 0.000 1.180 166 H CB -0.329 29.206 29.762 -0.377 0.000 1.408 166 H HN 0.888 nan 8.280 nan 0.000 0.563 167 G N 0.818 109.008 108.800 -1.017 0.000 2.612 167 G HA2 -0.223 3.689 3.960 -0.080 0.000 0.686 167 G HA3 -0.223 3.689 3.960 -0.080 0.000 0.686 167 G C 0.624 175.484 174.900 -0.068 0.000 1.274 167 G CA -0.321 44.393 45.100 -0.644 0.000 0.849 167 G HN 0.458 nan 8.290 nan 0.000 0.595 168 K N -0.626 119.735 120.400 -0.065 0.000 2.148 168 K HA 0.046 4.318 4.320 -0.080 0.000 0.204 168 K C 0.895 177.612 176.600 0.195 0.000 1.050 168 K CA 2.037 58.384 56.287 0.099 0.000 0.942 168 K CB 0.046 32.572 32.500 0.043 0.000 0.724 168 K HN 1.424 nan 8.250 nan 0.000 0.446 169 Y N -2.589 117.735 120.300 0.040 0.000 2.641 169 Y HA 0.585 5.087 4.550 -0.080 0.000 0.333 169 Y C -1.045 174.337 175.900 -0.864 0.000 1.174 169 Y CA -1.818 56.094 58.100 -0.314 0.000 1.057 169 Y CB 0.624 38.958 38.460 -0.210 0.000 1.322 169 Y HN 0.033 nan 8.280 nan 0.000 0.457 170 A N 2.471 124.428 122.820 -1.437 0.000 2.567 170 A HA 0.246 4.518 4.320 -0.080 0.000 0.240 170 A C 0.596 177.900 177.584 -0.467 0.000 1.053 170 A CA 0.659 51.982 52.037 -1.190 0.000 0.755 170 A CB -0.699 17.780 19.000 -0.868 0.000 0.978 170 A HN 1.022 nan 8.150 nan 0.000 0.507 171 N N 0.550 118.979 118.700 -0.453 0.000 2.741 171 N HA -0.220 4.472 4.740 -0.080 0.000 0.250 171 N C 1.150 176.496 175.510 -0.272 0.000 1.115 171 N CA 1.379 54.193 53.050 -0.394 0.000 0.724 171 N CB -1.782 36.503 38.487 -0.337 0.000 1.090 171 N HN 1.103 nan 8.380 nan 0.000 0.558 172 S N -1.191 114.278 115.700 -0.386 0.000 2.402 172 S HA -0.086 4.336 4.470 -0.080 0.000 0.229 172 S C 0.604 175.043 174.600 -0.268 0.000 1.021 172 S CA 0.550 58.446 58.200 -0.506 0.000 0.974 172 S CB 0.254 62.863 63.200 -0.985 0.000 0.800 172 S HN 0.209 nan 8.310 nan 0.000 0.484 173 E N 1.567 121.620 120.200 -0.245 0.000 2.259 173 E HA 0.199 4.501 4.350 -0.080 0.000 0.281 173 E C 0.954 177.475 176.600 -0.130 0.000 1.037 173 E CA -0.141 56.169 56.400 -0.151 0.000 0.854 173 E CB 1.628 31.246 29.700 -0.138 0.000 1.051 173 E HN 0.112 nan 8.360 nan 0.000 0.409 174 V N 3.738 123.628 119.914 -0.040 0.000 2.594 174 V HA -0.289 3.783 4.120 -0.080 0.000 0.253 174 V C 1.320 177.386 176.094 -0.048 0.000 1.069 174 V CA 2.035 64.317 62.300 -0.030 0.000 1.082 174 V CB -0.045 31.795 31.823 0.028 0.000 0.680 174 V HN 0.542 nan 8.190 nan 0.000 0.469 175 E N -0.372 119.812 120.200 -0.027 0.000 2.204 175 E HA -0.114 4.188 4.350 -0.080 0.000 0.194 175 E C 1.983 178.533 176.600 -0.084 0.000 0.989 175 E CA 1.397 57.793 56.400 -0.005 0.000 0.824 175 E CB -0.156 29.576 29.700 0.054 0.000 0.756 175 E HN 0.567 nan 8.360 nan 0.000 0.477 176 V N 0.348 120.116 119.914 -0.243 0.000 2.426 176 V HA -0.097 3.976 4.120 -0.080 0.000 0.242 176 V C 2.054 177.787 176.094 -0.602 0.000 1.036 176 V CA 1.083 63.033 62.300 -0.582 0.000 1.044 176 V CB -0.236 31.044 31.823 -0.905 0.000 0.688 176 V HN 0.073 nan 8.190 nan 0.000 0.462 177 K N 1.129 121.283 120.400 -0.411 0.000 2.152 177 K HA -0.125 4.147 4.320 -0.080 0.000 0.206 177 K C 2.235 178.723 176.600 -0.187 0.000 1.048 177 K CA 1.809 57.911 56.287 -0.307 0.000 0.933 177 K CB -0.696 31.692 32.500 -0.186 0.000 0.721 177 K HN 0.409 nan 8.250 nan 0.000 0.447 178 S N 0.291 115.920 115.700 -0.118 0.000 2.382 178 S HA -0.058 4.365 4.470 -0.080 0.000 0.228 178 S C 1.852 176.461 174.600 0.015 0.000 1.027 178 S CA 1.367 59.555 58.200 -0.019 0.000 0.991 178 S CB -0.259 62.945 63.200 0.008 0.000 0.823 178 S HN 0.290 nan 8.310 nan 0.000 0.469 179 I N 0.756 121.290 120.570 -0.059 0.000 2.333 179 I HA -0.096 4.027 4.170 -0.080 0.000 0.246 179 I C 2.170 178.224 176.117 -0.105 0.000 1.106 179 I CA 0.678 61.941 61.300 -0.062 0.000 1.411 179 I CB -0.530 37.479 38.000 0.014 0.000 1.082 179 I HN 0.132 nan 8.210 nan 0.000 0.420 180 V N 1.233 120.985 119.914 -0.271 0.000 2.252 180 V HA -0.332 3.740 4.120 -0.080 0.000 0.249 180 V C 2.145 178.242 176.094 0.005 0.000 1.056 180 V CA 2.196 64.328 62.300 -0.280 0.000 1.022 180 V CB -0.698 30.830 31.823 -0.491 0.000 0.641 180 V HN 0.409 nan 8.190 nan 0.000 0.445 181 D N -0.734 119.667 120.400 0.002 0.000 2.123 181 D HA -0.185 4.407 4.640 -0.080 0.000 0.196 181 D C 1.891 178.262 176.300 0.119 0.000 0.992 181 D CA 1.376 55.415 54.000 0.066 0.000 0.833 181 D CB -0.370 40.465 40.800 0.060 0.000 0.954 181 D HN 0.456 nan 8.370 nan 0.000 0.455 182 F N 1.390 121.356 119.950 0.027 0.000 2.102 182 F HA -0.200 4.277 4.527 -0.084 0.000 0.298 182 F C 2.240 178.111 175.800 0.117 0.000 1.105 182 F CA 1.028 59.073 58.000 0.075 0.000 1.239 182 F CB -0.274 38.766 39.000 0.067 0.000 0.991 182 F HN -0.219 nan 8.300 nan 0.000 0.474 183 V N 0.563 120.507 119.914 0.051 0.000 2.358 183 V HA -0.278 3.794 4.120 -0.080 0.000 0.246 183 V C 2.316 178.505 176.094 0.160 0.000 1.047 183 V CA 2.096 64.412 62.300 0.026 0.000 1.035 183 V CB -0.624 31.177 31.823 -0.037 0.000 0.658 183 V HN 0.273 nan 8.190 nan 0.000 0.452 184 K N -0.310 120.189 120.400 0.165 0.000 2.097 184 K HA -0.167 4.105 4.320 -0.080 0.000 0.205 184 K C 1.908 178.551 176.600 0.072 0.000 1.050 184 K CA 1.587 57.956 56.287 0.138 0.000 0.938 184 K CB -0.275 32.318 32.500 0.154 0.000 0.718 184 K HN 0.402 nan 8.250 nan 0.000 0.442 185 D N -0.038 120.377 120.400 0.024 0.000 2.117 185 D HA -0.174 4.418 4.640 -0.080 0.000 0.197 185 D C 1.854 178.122 176.300 -0.054 0.000 0.987 185 D CA 1.044 55.029 54.000 -0.025 0.000 0.829 185 D CB -0.247 40.521 40.800 -0.053 0.000 0.961 185 D HN 0.252 nan 8.370 nan 0.000 0.460 186 H N 0.296 119.248 119.070 -0.197 0.000 2.321 186 H HA -0.120 4.387 4.556 -0.082 0.000 0.300 186 H C 1.542 176.816 175.328 -0.091 0.000 1.087 186 H CA 2.234 58.161 56.048 -0.203 0.000 1.319 186 H CB -0.185 29.433 29.762 -0.240 0.000 1.379 186 H HN 0.264 nan 8.280 nan 0.000 0.501 187 G N 0.686 109.614 108.800 0.214 0.000 2.196 187 G HA2 -0.339 3.573 3.960 -0.080 0.000 0.268 187 G HA3 -0.339 3.573 3.960 -0.080 0.000 0.268 187 G C 0.638 175.637 174.900 0.166 0.000 0.975 187 G CA 0.890 46.076 45.100 0.142 0.000 0.648 187 G HN 0.571 nan 8.290 nan 0.000 0.538 188 N N -0.553 118.346 118.700 0.332 0.000 2.497 188 N HA 0.406 5.098 4.740 -0.080 0.000 0.284 188 N C -0.513 175.051 175.510 0.090 0.000 1.459 188 N CA -0.572 52.584 53.050 0.178 0.000 0.899 188 N CB 0.021 38.547 38.487 0.065 0.000 1.316 188 N HN 0.145 nan 8.380 nan 0.000 0.500 189 F N 0.675 120.721 119.950 0.160 0.000 2.396 189 F HA 0.352 4.829 4.527 -0.083 0.000 0.343 189 F C 1.644 177.545 175.800 0.168 0.000 1.104 189 F CA -0.259 57.812 58.000 0.119 0.000 1.161 189 F CB 1.427 40.488 39.000 0.103 0.000 1.146 189 F HN -0.117 nan 8.300 nan 0.000 0.522 190 K N 2.050 122.680 120.400 0.382 0.000 2.370 190 K HA 0.423 4.696 4.320 -0.080 0.000 0.194 190 K C -0.031 176.850 176.600 0.468 0.000 1.070 190 K CA 0.291 56.791 56.287 0.354 0.000 0.998 190 K CB 0.691 33.372 32.500 0.302 0.000 0.911 190 K HN 0.517 nan 8.250 nan 0.000 0.533 191 A N 0.791 123.926 122.820 0.525 0.000 2.515 191 A HA 0.708 4.980 4.320 -0.080 0.000 0.298 191 A C -1.829 176.137 177.584 0.635 0.000 1.059 191 A CA -0.573 51.808 52.037 0.573 0.000 0.698 191 A CB 1.228 20.532 19.000 0.507 0.000 1.289 191 A HN 0.099 nan 8.150 nan 0.000 0.404 192 F N 2.446 122.663 119.950 0.445 0.000 2.659 192 F HA 0.634 5.112 4.527 -0.082 0.000 0.342 192 F C -1.895 174.195 175.800 0.483 0.000 1.168 192 F CA -0.781 57.495 58.000 0.459 0.000 1.003 192 F CB 1.327 40.491 39.000 0.274 0.000 1.267 192 F HN 0.345 nan 8.300 nan 0.000 0.463 193 L N 4.381 125.864 121.223 0.434 0.000 2.313 193 L HA 0.556 4.849 4.340 -0.080 0.000 0.283 193 L C -0.177 176.904 176.870 0.353 0.000 1.013 193 L CA -0.657 54.477 54.840 0.489 0.000 0.816 193 L CB 1.668 44.014 42.059 0.477 0.000 1.236 193 L HN 0.522 nan 8.230 nan 0.000 0.419 194 S N 4.174 120.160 115.700 0.476 0.000 2.498 194 S HA 0.739 5.161 4.470 -0.080 0.000 0.317 194 S C -0.593 174.309 174.600 0.502 0.000 1.090 194 S CA -0.619 57.836 58.200 0.424 0.000 1.089 194 S CB 0.433 63.936 63.200 0.506 0.000 0.997 194 S HN 0.341 nan 8.310 nan 0.000 0.470 195 I N 6.019 126.784 120.570 0.324 0.000 2.353 195 I HA 0.478 4.600 4.170 -0.080 0.000 0.293 195 I C 0.675 176.919 176.117 0.212 0.000 0.992 195 I CA -0.268 61.224 61.300 0.320 0.000 1.268 195 I CB 0.621 38.691 38.000 0.116 0.000 1.387 195 I HN 0.733 nan 8.210 nan 0.000 0.478 196 H N 3.121 122.355 119.070 0.272 0.000 2.960 196 H HA 0.701 5.208 4.556 -0.081 0.000 0.303 196 H C -0.547 174.957 175.328 0.294 0.000 1.412 196 H CA -0.725 55.486 56.048 0.273 0.000 1.227 196 H CB 2.539 32.465 29.762 0.274 0.000 1.912 196 H HN 0.618 nan 8.280 nan 0.000 0.583 197 S N -0.025 115.961 115.700 0.478 0.000 2.547 197 S HA 0.462 4.884 4.470 -0.080 0.000 0.270 197 S C -1.680 173.198 174.600 0.464 0.000 1.150 197 S CA -0.905 57.549 58.200 0.422 0.000 0.850 197 S CB 1.557 65.012 63.200 0.425 0.000 1.118 197 S HN 0.629 nan 8.310 nan 0.000 0.461 198 Y N -0.727 119.666 120.300 0.155 0.000 2.659 198 Y HA 0.941 5.442 4.550 -0.080 0.000 0.333 198 Y C 0.850 176.742 175.900 -0.014 0.000 1.064 198 Y CA -0.755 57.367 58.100 0.036 0.000 1.141 198 Y CB 1.328 39.731 38.460 -0.095 0.000 1.316 198 Y HN 0.821 nan 8.280 nan 0.000 0.509 199 S N -1.617 114.083 115.700 -0.000 0.000 4.424 199 S HA -0.120 4.302 4.470 -0.080 0.000 0.062 199 S C -0.667 173.828 174.600 -0.175 0.000 0.840 199 S CA 0.154 58.283 58.200 -0.117 0.000 1.089 199 S CB -0.911 62.167 63.200 -0.203 0.000 0.540 199 S HN 0.816 nan 8.310 nan 0.000 0.778 200 Q N 0.520 120.137 119.800 -0.305 0.000 2.455 200 Q HA -0.162 4.130 4.340 -0.080 0.000 0.343 200 Q C -1.096 174.386 176.000 -0.865 0.000 1.458 200 Q CA 1.008 56.226 55.803 -0.974 0.000 0.923 200 Q CB -1.434 26.884 28.738 -0.700 0.000 1.149 200 Q HN 0.631 nan 8.270 nan 0.000 0.357 201 L N 0.725 121.702 121.223 -0.410 0.000 2.424 201 L HA 0.730 5.022 4.340 -0.080 0.000 0.258 201 L C -0.989 176.038 176.870 0.262 0.000 0.995 201 L CA -1.216 53.639 54.840 0.025 0.000 0.821 201 L CB 1.618 43.669 42.059 -0.013 0.000 1.383 201 L HN 0.167 nan 8.230 nan 0.000 0.410 202 L N 3.199 124.557 121.223 0.224 0.000 2.372 202 L HA 0.655 4.947 4.340 -0.080 0.000 0.273 202 L C -1.491 175.449 176.870 0.116 0.000 0.989 202 L CA -0.261 54.583 54.840 0.007 0.000 0.841 202 L CB 1.251 43.229 42.059 -0.136 0.000 1.225 202 L HN 0.286 nan 8.230 nan 0.000 0.414 203 L N 5.586 126.868 121.223 0.098 0.000 2.333 203 L HA 0.647 4.939 4.340 -0.080 0.000 0.269 203 L C -0.439 176.529 176.870 0.162 0.000 1.010 203 L CA -0.632 54.235 54.840 0.046 0.000 0.818 203 L CB 1.557 43.589 42.059 -0.045 0.000 1.306 203 L HN 0.632 nan 8.230 nan 0.000 0.430 204 Y N -0.723 119.593 120.300 0.025 0.000 2.633 204 Y HA 0.843 5.346 4.550 -0.077 0.000 0.339 204 Y C -2.717 173.033 175.900 -0.249 0.000 1.045 204 Y CA -3.449 54.535 58.100 -0.194 0.000 1.098 204 Y CB 0.127 38.393 38.460 -0.323 0.000 1.296 204 Y HN 0.388 nan 8.280 nan 0.000 0.494 205 P HA 0.059 nan 4.420 nan 0.000 0.268 205 P C -1.345 175.703 177.300 -0.421 0.000 1.208 205 P CA 0.567 63.417 63.100 -0.416 0.000 0.777 205 P CB 0.278 31.446 31.700 -0.887 0.000 0.875 206 Y N -0.603 119.565 120.300 -0.221 0.000 2.631 206 Y HA 0.576 5.080 4.550 -0.077 0.000 0.328 206 Y C 1.691 177.484 175.900 -0.178 0.000 1.118 206 Y CA -0.081 57.894 58.100 -0.209 0.000 1.206 206 Y CB 0.907 39.152 38.460 -0.359 0.000 1.337 206 Y HN 0.410 nan 8.280 nan 0.000 0.515 207 G N -0.949 107.921 108.800 0.116 0.000 2.747 207 G HA2 -0.110 3.802 3.960 -0.080 0.000 0.202 207 G HA3 -0.110 3.802 3.960 -0.080 0.000 0.202 207 G C 0.919 175.844 174.900 0.040 0.000 1.090 207 G CA 0.247 45.377 45.100 0.050 0.000 0.779 207 G HN 0.726 nan 8.290 nan 0.000 0.535 208 Y N 0.710 121.008 120.300 -0.004 0.000 2.544 208 Y HA 0.453 4.954 4.550 -0.081 0.000 0.286 208 Y C 0.696 176.537 175.900 -0.099 0.000 1.141 208 Y CA 0.431 58.498 58.100 -0.056 0.000 1.299 208 Y CB -0.155 38.274 38.460 -0.052 0.000 1.030 208 Y HN 0.034 nan 8.280 nan 0.000 0.543 209 T N -0.232 113.935 114.554 -0.644 0.000 2.903 209 T HA 0.294 4.597 4.350 -0.080 0.000 0.299 209 T C 0.793 175.323 174.700 -0.283 0.000 1.093 209 T CA -0.039 61.753 62.100 -0.513 0.000 1.002 209 T CB 1.531 69.908 68.868 -0.818 0.000 1.127 209 T HN 0.268 nan 8.240 nan 0.000 0.488 210 T N 0.510 114.952 114.554 -0.187 0.000 3.088 210 T HA 0.129 4.431 4.350 -0.080 0.000 0.259 210 T C 0.895 175.549 174.700 -0.076 0.000 1.122 210 T CA 0.188 62.217 62.100 -0.118 0.000 1.095 210 T CB -0.171 68.639 68.868 -0.096 0.000 0.930 210 T HN 0.655 nan 8.240 nan 0.000 0.508 211 Q N 1.759 121.507 119.800 -0.086 0.000 2.315 211 Q HA 0.144 4.437 4.340 -0.080 0.000 0.289 211 Q C -0.815 175.224 176.000 0.066 0.000 1.044 211 Q CA 0.044 55.838 55.803 -0.015 0.000 0.920 211 Q CB 0.390 29.109 28.738 -0.032 0.000 1.214 211 Q HN 0.304 nan 8.270 nan 0.000 0.392 212 S N 4.073 119.795 115.700 0.036 0.000 2.562 212 S HA 0.333 4.756 4.470 -0.080 0.000 0.275 212 S C 0.222 174.817 174.600 -0.008 0.000 1.281 212 S CA -0.759 57.445 58.200 0.007 0.000 1.045 212 S CB 0.399 63.599 63.200 -0.001 0.000 0.962 212 S HN 0.598 nan 8.310 nan 0.000 0.503 213 I N 1.423 121.903 120.570 -0.151 0.000 2.696 213 I HA 0.282 4.404 4.170 -0.080 0.000 0.284 213 I C -1.484 174.589 176.117 -0.074 0.000 1.129 213 I CA -1.766 59.402 61.300 -0.221 0.000 1.410 213 I CB 0.253 37.846 38.000 -0.678 0.000 1.399 213 I HN 0.398 nan 8.210 nan 0.000 0.579 214 P HA -0.078 nan 4.420 nan 0.000 0.230 214 P C 0.262 177.558 177.300 -0.007 0.000 1.158 214 P CA 1.035 64.147 63.100 0.020 0.000 0.769 214 P CB 0.101 31.829 31.700 0.046 0.000 0.807 215 D N -0.245 120.141 120.400 -0.022 0.000 2.424 215 D HA 0.042 4.634 4.640 -0.080 0.000 0.220 215 D C 1.634 177.843 176.300 -0.153 0.000 1.150 215 D CA -0.104 53.856 54.000 -0.066 0.000 0.831 215 D CB 0.330 41.104 40.800 -0.043 0.000 0.981 215 D HN 0.214 nan 8.370 nan 0.000 0.500 216 K N 0.784 121.090 120.400 -0.156 0.000 2.044 216 K HA -0.161 4.111 4.320 -0.080 0.000 0.210 216 K C 1.687 178.181 176.600 -0.177 0.000 1.049 216 K CA 1.470 57.639 56.287 -0.197 0.000 0.927 216 K CB 0.145 32.603 32.500 -0.070 0.000 0.713 216 K HN -0.099 nan 8.250 nan 0.000 0.443 217 T N 0.685 115.186 114.554 -0.088 0.000 2.652 217 T HA -0.215 4.087 4.350 -0.080 0.000 0.267 217 T C 1.670 176.329 174.700 -0.069 0.000 1.039 217 T CA 1.863 63.931 62.100 -0.054 0.000 1.153 217 T CB -0.259 68.596 68.868 -0.022 0.000 0.863 217 T HN 0.473 nan 8.240 nan 0.000 0.428 218 E N 0.600 120.761 120.200 -0.066 0.000 2.031 218 E HA -0.095 4.208 4.350 -0.080 0.000 0.193 218 E C 2.225 178.789 176.600 -0.059 0.000 0.994 218 E CA 0.910 57.289 56.400 -0.035 0.000 0.800 218 E CB -0.230 29.478 29.700 0.014 0.000 0.752 218 E HN 0.414 nan 8.360 nan 0.000 0.447 219 L N 1.237 122.379 121.223 -0.136 0.000 2.131 219 L HA -0.173 4.119 4.340 -0.080 0.000 0.210 219 L C 2.695 179.423 176.870 -0.237 0.000 1.092 219 L CA 1.028 55.797 54.840 -0.119 0.000 0.759 219 L CB -0.743 41.033 42.059 -0.472 0.000 0.903 219 L HN 0.363 nan 8.230 nan 0.000 0.435 220 N N 0.193 118.675 118.700 -0.363 0.000 2.188 220 N HA -0.240 4.452 4.740 -0.080 0.000 0.184 220 N C 1.954 177.432 175.510 -0.053 0.000 1.018 220 N CA 1.246 54.222 53.050 -0.124 0.000 0.858 220 N CB 0.209 38.706 38.487 0.017 0.000 0.989 220 N HN 0.280 nan 8.380 nan 0.000 0.426 221 Q N 0.847 120.593 119.800 -0.089 0.000 2.083 221 Q HA 0.007 4.300 4.340 -0.080 0.000 0.198 221 Q C 2.003 177.870 176.000 -0.222 0.000 0.969 221 Q CA 1.158 56.894 55.803 -0.112 0.000 0.838 221 Q CB -0.316 28.378 28.738 -0.073 0.000 0.900 221 Q HN 0.142 nan 8.270 nan 0.000 0.436 222 V N 0.941 120.696 119.914 -0.264 0.000 2.343 222 V HA -0.268 3.804 4.120 -0.080 0.000 0.247 222 V C 2.322 178.174 176.094 -0.404 0.000 1.051 222 V CA 1.790 63.842 62.300 -0.414 0.000 1.036 222 V CB -1.347 30.275 31.823 -0.335 0.000 0.654 222 V HN 0.515 nan 8.190 nan 0.000 0.451 223 A N -0.131 122.476 122.820 -0.355 0.000 1.883 223 A HA -0.301 3.971 4.320 -0.080 0.000 0.217 223 A C 2.350 179.514 177.584 -0.700 0.000 1.186 223 A CA 2.344 54.116 52.037 -0.442 0.000 0.624 223 A CB -0.545 18.403 19.000 -0.086 0.000 0.822 223 A HN 0.541 nan 8.150 nan 0.000 0.444 224 K N -0.230 119.674 120.400 -0.827 0.000 2.063 224 K HA -0.138 4.134 4.320 -0.080 0.000 0.208 224 K C 2.189 178.561 176.600 -0.381 0.000 1.048 224 K CA 1.740 57.546 56.287 -0.802 0.000 0.928 224 K CB -0.204 32.068 32.500 -0.381 0.000 0.713 224 K HN 0.438 nan 8.250 nan 0.000 0.442 225 S N 0.494 116.025 115.700 -0.282 0.000 2.368 225 S HA -0.108 4.314 4.470 -0.080 0.000 0.224 225 S C 2.026 176.523 174.600 -0.172 0.000 1.029 225 S CA 1.076 59.174 58.200 -0.170 0.000 0.988 225 S CB -0.239 62.895 63.200 -0.109 0.000 0.838 225 S HN 0.529 nan 8.310 nan 0.000 0.462 226 A N 1.168 123.848 122.820 -0.232 0.000 1.902 226 A HA -0.053 4.219 4.320 -0.080 0.000 0.217 226 A C 2.337 179.817 177.584 -0.172 0.000 1.181 226 A CA 1.490 53.411 52.037 -0.193 0.000 0.623 226 A CB -0.937 17.920 19.000 -0.239 0.000 0.818 226 A HN 0.337 nan 8.150 nan 0.000 0.443 227 V N -0.230 119.557 119.914 -0.211 0.000 2.343 227 V HA -0.244 3.828 4.120 -0.080 0.000 0.247 227 V C 3.040 179.088 176.094 -0.076 0.000 1.051 227 V CA 1.915 64.131 62.300 -0.139 0.000 1.036 227 V CB -1.103 30.680 31.823 -0.067 0.000 0.654 227 V HN 0.630 nan 8.190 nan 0.000 0.451 228 A N -0.107 122.665 122.820 -0.081 0.000 1.877 228 A HA -0.106 4.166 4.320 -0.080 0.000 0.216 228 A C 2.436 179.991 177.584 -0.049 0.000 1.186 228 A CA 2.060 54.072 52.037 -0.042 0.000 0.620 228 A CB -0.814 18.160 19.000 -0.044 0.000 0.822 228 A HN 0.559 nan 8.150 nan 0.000 0.443 229 A N -0.266 122.509 122.820 -0.075 0.000 1.877 229 A HA -0.102 4.170 4.320 -0.080 0.000 0.216 229 A C 2.242 179.782 177.584 -0.073 0.000 1.186 229 A CA 1.578 53.567 52.037 -0.079 0.000 0.620 229 A CB -0.746 18.191 19.000 -0.104 0.000 0.822 229 A HN 0.668 nan 8.150 nan 0.000 0.443 230 L N -0.541 120.632 121.223 -0.083 0.000 2.042 230 L HA -0.206 4.086 4.340 -0.080 0.000 0.210 230 L C 2.492 179.350 176.870 -0.021 0.000 1.076 230 L CA 2.357 57.154 54.840 -0.072 0.000 0.749 230 L CB -0.259 41.699 42.059 -0.170 0.000 0.893 230 L HN 0.478 nan 8.230 nan 0.000 0.432 231 K N -0.420 119.977 120.400 -0.005 0.000 2.283 231 K HA -0.155 4.117 4.320 -0.080 0.000 0.202 231 K C 2.137 178.745 176.600 0.013 0.000 1.048 231 K CA 1.198 57.512 56.287 0.045 0.000 0.948 231 K CB -0.046 32.492 32.500 0.062 0.000 0.742 231 K HN 0.553 nan 8.250 nan 0.000 0.458 232 S N 0.323 116.008 115.700 -0.025 0.000 2.469 232 S HA -0.117 4.305 4.470 -0.080 0.000 0.238 232 S C 1.808 176.343 174.600 -0.108 0.000 0.998 232 S CA 0.713 58.882 58.200 -0.051 0.000 0.957 232 S CB -0.242 62.925 63.200 -0.055 0.000 0.764 232 S HN 0.306 nan 8.310 nan 0.000 0.514 233 L N -1.445 119.677 121.223 -0.169 0.000 2.121 233 L HA 0.177 4.469 4.340 -0.080 0.000 0.200 233 L C 1.513 178.032 176.870 -0.586 0.000 1.077 233 L CA 1.100 55.675 54.840 -0.441 0.000 0.766 233 L CB -0.187 41.514 42.059 -0.598 0.000 0.931 233 L HN 0.343 nan 8.230 nan 0.000 0.452 234 Y N -1.153 119.168 120.300 0.036 0.000 2.588 234 Y HA 0.361 4.863 4.550 -0.079 0.000 0.247 234 Y C 1.339 177.269 175.900 0.050 0.000 1.157 234 Y CA 0.121 58.245 58.100 0.040 0.000 1.215 234 Y CB 0.642 39.127 38.460 0.040 0.000 1.245 234 Y HN 0.224 nan 8.280 nan 0.000 0.534 235 G N 0.474 109.359 108.800 0.141 0.000 2.143 235 G HA2 -0.289 3.623 3.960 -0.080 0.000 0.249 235 G HA3 -0.289 3.623 3.960 -0.080 0.000 0.249 235 G C 0.169 175.159 174.900 0.150 0.000 0.981 235 G CA 0.345 45.517 45.100 0.121 0.000 0.665 235 G HN 0.236 nan 8.290 nan 0.000 0.528 236 T N 1.874 116.547 114.554 0.197 0.000 2.817 236 T HA 0.435 4.738 4.350 -0.080 0.000 0.295 236 T C 0.667 175.530 174.700 0.272 0.000 0.958 236 T CA 0.805 63.047 62.100 0.237 0.000 1.157 236 T CB 1.065 70.116 68.868 0.306 0.000 0.898 236 T HN 0.323 nan 8.240 nan 0.000 0.536 237 S N 3.089 118.930 115.700 0.235 0.000 2.475 237 S HA 0.464 4.886 4.470 -0.080 0.000 0.281 237 S C -0.767 174.012 174.600 0.298 0.000 1.198 237 S CA -0.626 57.715 58.200 0.236 0.000 1.063 237 S CB 0.264 63.548 63.200 0.139 0.000 0.972 237 S HN 0.524 nan 8.310 nan 0.000 0.486 238 Y N 1.611 121.979 120.300 0.115 0.000 2.549 238 Y HA 0.508 5.013 4.550 -0.074 0.000 0.339 238 Y C 0.472 176.457 175.900 0.142 0.000 1.053 238 Y CA -0.950 57.226 58.100 0.126 0.000 1.105 238 Y CB 1.378 39.922 38.460 0.139 0.000 1.258 238 Y HN 0.462 nan 8.280 nan 0.000 0.478 239 K N 1.696 122.233 120.400 0.228 0.000 2.267 239 K HA 0.542 4.814 4.320 -0.080 0.000 0.246 239 K C -1.773 174.959 176.600 0.219 0.000 0.954 239 K CA -0.904 55.464 56.287 0.136 0.000 0.824 239 K CB 2.256 34.755 32.500 -0.002 0.000 1.167 239 K HN 0.584 nan 8.250 nan 0.000 0.431 240 Y N -2.138 118.201 120.300 0.064 0.000 2.588 240 Y HA 0.823 5.329 4.550 -0.073 0.000 0.343 240 Y C -0.216 175.697 175.900 0.021 0.000 1.065 240 Y CA -1.027 57.110 58.100 0.062 0.000 1.038 240 Y CB 1.914 40.445 38.460 0.118 0.000 1.297 240 Y HN 0.725 nan 8.280 nan 0.000 0.467 241 G N 0.267 109.066 108.800 -0.001 0.000 2.324 241 G HA2 0.432 4.344 3.960 -0.080 0.000 0.293 241 G HA3 0.432 4.344 3.960 -0.080 0.000 0.293 241 G C -1.330 173.021 174.900 -0.915 0.000 1.297 241 G CA -0.569 44.346 45.100 -0.307 0.000 0.853 241 G HN 1.274 nan 8.290 nan 0.000 0.535 242 S N -0.891 114.259 115.700 -0.916 0.000 2.593 242 S HA 0.431 4.854 4.470 -0.080 0.000 0.269 242 S C 1.621 175.979 174.600 -0.404 0.000 1.334 242 S CA 0.027 57.742 58.200 -0.807 0.000 1.015 242 S CB 0.919 63.874 63.200 -0.408 0.000 0.912 242 S HN 0.641 nan 8.310 nan 0.000 0.541 243 I N 1.028 121.432 120.570 -0.277 0.000 2.179 243 I HA -0.153 3.969 4.170 -0.080 0.000 0.242 243 I C 2.378 178.428 176.117 -0.111 0.000 1.088 243 I CA 1.516 62.728 61.300 -0.146 0.000 1.357 243 I CB -0.327 37.629 38.000 -0.073 0.000 1.051 243 I HN 0.716 nan 8.210 nan 0.000 0.409 244 I N 0.589 121.089 120.570 -0.117 0.000 2.394 244 I HA -0.280 3.842 4.170 -0.080 0.000 0.251 244 I C 2.568 178.617 176.117 -0.113 0.000 1.136 244 I CA 1.848 63.076 61.300 -0.120 0.000 1.425 244 I CB -0.026 37.890 38.000 -0.140 0.000 1.079 244 I HN 0.389 nan 8.210 nan 0.000 0.425 245 T N -3.919 110.563 114.554 -0.121 0.000 3.043 245 T HA -0.004 4.298 4.350 -0.080 0.000 0.263 245 T C 1.550 176.197 174.700 -0.088 0.000 1.094 245 T CA 1.202 63.242 62.100 -0.099 0.000 1.127 245 T CB -0.268 68.538 68.868 -0.104 0.000 0.905 245 T HN 0.207 nan 8.240 nan 0.000 0.490 246 T N 1.001 115.491 114.554 -0.106 0.000 3.010 246 T HA 0.420 4.722 4.350 -0.080 0.000 0.252 246 T C 1.472 176.144 174.700 -0.048 0.000 1.047 246 T CA 0.395 62.440 62.100 -0.092 0.000 1.140 246 T CB 0.042 68.835 68.868 -0.124 0.000 0.885 246 T HN 0.348 nan 8.240 nan 0.000 0.464 247 I N -2.295 118.260 120.570 -0.024 0.000 4.716 247 I HA 0.401 4.523 4.170 -0.080 0.000 0.240 247 I C -0.261 175.940 176.117 0.139 0.000 1.006 247 I CA -0.501 60.816 61.300 0.028 0.000 1.875 247 I CB 0.651 38.662 38.000 0.018 0.000 1.537 247 I HN 0.073 nan 8.210 nan 0.000 0.461 248 Y N 0.166 120.438 120.300 -0.047 0.000 2.779 248 Y HA 0.241 4.743 4.550 -0.080 0.000 0.340 248 Y C -0.861 175.025 175.900 -0.023 0.000 1.252 248 Y CA -1.079 57.001 58.100 -0.034 0.000 1.072 248 Y CB 0.971 39.415 38.460 -0.027 0.000 1.343 248 Y HN 0.160 nan 8.280 nan 0.000 0.450 249 Q N 2.263 121.720 119.800 -0.572 0.000 2.330 249 Q HA 0.576 4.868 4.340 -0.080 0.000 0.279 249 Q C -1.436 174.557 176.000 -0.010 0.000 1.024 249 Q CA 0.462 56.086 55.803 -0.298 0.000 0.900 249 Q CB 0.495 28.978 28.738 -0.426 0.000 1.221 249 Q HN 0.741 nan 8.270 nan 0.000 0.396 250 A N 3.198 126.041 122.820 0.038 0.000 2.429 250 A HA 0.502 4.774 4.320 -0.080 0.000 0.289 250 A C -0.874 176.785 177.584 0.125 0.000 1.043 250 A CA -0.533 51.563 52.037 0.098 0.000 0.722 250 A CB 1.435 20.495 19.000 0.100 0.000 1.243 250 A HN 0.806 nan 8.150 nan 0.000 0.415 251 S N 1.117 116.885 115.700 0.113 0.000 2.654 251 S HA 0.705 5.128 4.470 -0.080 0.000 0.283 251 S C 0.959 175.619 174.600 0.101 0.000 1.180 251 S CA 0.151 58.414 58.200 0.104 0.000 1.021 251 S CB 1.361 64.571 63.200 0.016 0.000 1.018 251 S HN 2.601 nan 8.310 nan 0.000 0.532 252 G N 0.364 109.220 108.800 0.093 0.000 2.249 252 G HA2 -0.061 3.852 3.960 -0.080 0.000 0.273 252 G HA3 -0.061 3.852 3.960 -0.080 0.000 0.273 252 G C 0.454 175.525 174.900 0.284 0.000 1.036 252 G CA -0.090 45.141 45.100 0.219 0.000 0.824 252 G HN 1.328 nan 8.290 nan 0.000 0.504 253 G N -0.497 108.408 108.800 0.175 0.000 2.476 253 G HA2 0.595 4.507 3.960 -0.080 0.000 0.269 253 G HA3 0.595 4.507 3.960 -0.080 0.000 0.269 253 G C 1.222 176.002 174.900 -0.201 0.000 1.195 253 G CA 0.786 45.917 45.100 0.051 0.000 0.843 253 G HN 1.285 nan 8.290 nan 0.000 0.545 254 S N 1.506 116.830 115.700 -0.627 0.000 2.356 254 S HA -0.208 4.214 4.470 -0.080 0.000 0.223 254 S C 2.330 176.616 174.600 -0.523 0.000 1.032 254 S CA 1.515 58.993 58.200 -1.203 0.000 1.005 254 S CB -0.573 61.907 63.200 -1.200 0.000 0.867 254 S HN 0.861 nan 8.310 nan 0.000 0.449 255 I N -0.299 120.165 120.570 -0.177 0.000 2.676 255 I HA -0.013 4.109 4.170 -0.080 0.000 0.259 255 I C 1.468 177.579 176.117 -0.010 0.000 1.194 255 I CA 1.555 62.808 61.300 -0.078 0.000 1.473 255 I CB -0.515 37.536 38.000 0.085 0.000 1.096 255 I HN 0.002 nan 8.210 nan 0.000 0.443 256 D N 0.909 121.369 120.400 0.100 0.000 2.144 256 D HA -0.180 4.412 4.640 -0.080 0.000 0.200 256 D C 1.611 178.080 176.300 0.281 0.000 0.978 256 D CA 1.353 55.550 54.000 0.327 0.000 0.833 256 D CB -0.316 40.773 40.800 0.482 0.000 0.961 256 D HN 0.667 nan 8.370 nan 0.000 0.470 257 W N 1.954 123.242 121.300 -0.021 0.000 2.378 257 W HA -0.210 4.402 4.660 -0.081 0.000 0.313 257 W C 2.602 179.043 176.519 -0.129 0.000 1.197 257 W CA 2.688 60.012 57.345 -0.035 0.000 1.304 257 W CB -0.513 28.959 29.460 0.020 0.000 1.148 257 W HN -0.002 nan 8.180 nan 0.000 0.494 258 S N -0.793 114.655 115.700 -0.419 0.000 2.368 258 S HA -0.349 4.073 4.470 -0.080 0.000 0.225 258 S C 1.900 176.218 174.600 -0.470 0.000 1.030 258 S CA 1.414 59.150 58.200 -0.773 0.000 0.999 258 S CB -1.619 60.958 63.200 -1.038 0.000 0.844 258 S HN 0.487 nan 8.310 nan 0.000 0.459 259 Y N 3.258 123.363 120.300 -0.326 0.000 2.181 259 Y HA -0.052 4.448 4.550 -0.084 0.000 0.288 259 Y C 1.997 177.778 175.900 -0.198 0.000 1.146 259 Y CA 1.792 59.753 58.100 -0.231 0.000 1.164 259 Y CB -0.584 37.753 38.460 -0.205 0.000 0.982 259 Y HN 0.228 nan 8.280 nan 0.000 0.515 260 N N -0.059 118.582 118.700 -0.098 0.000 2.512 260 N HA -0.110 4.583 4.740 -0.080 0.000 0.183 260 N C 1.083 176.388 175.510 -0.341 0.000 1.073 260 N CA 0.741 53.711 53.050 -0.132 0.000 0.911 260 N CB -0.121 38.367 38.487 0.002 0.000 0.964 260 N HN 0.485 nan 8.380 nan 0.000 0.447 261 Q N -0.803 118.676 119.800 -0.535 0.000 2.360 261 Q HA 0.216 4.508 4.340 -0.080 0.000 0.202 261 Q C 1.038 176.826 176.000 -0.353 0.000 0.915 261 Q CA 0.266 55.755 55.803 -0.523 0.000 0.943 261 Q CB 0.315 28.565 28.738 -0.814 0.000 1.064 261 Q HN 0.392 nan 8.270 nan 0.000 0.511 262 G N 0.889 109.456 108.800 -0.388 0.000 2.163 262 G HA2 -0.211 3.701 3.960 -0.080 0.000 0.213 262 G HA3 -0.211 3.701 3.960 -0.080 0.000 0.213 262 G C 0.140 174.867 174.900 -0.287 0.000 0.991 262 G CA -0.296 44.602 45.100 -0.336 0.000 0.653 262 G HN 0.319 nan 8.290 nan 0.000 0.518 263 I N 1.844 122.249 120.570 -0.275 0.000 2.260 263 I HA 0.152 4.274 4.170 -0.080 0.000 0.297 263 I C 1.686 177.714 176.117 -0.150 0.000 1.143 263 I CA -0.081 61.159 61.300 -0.100 0.000 1.271 263 I CB 1.039 39.046 38.000 0.012 0.000 1.461 263 I HN 0.201 nan 8.210 nan 0.000 0.530 264 K N 5.361 125.626 120.400 -0.225 0.000 2.044 264 K HA -0.187 4.085 4.320 -0.080 0.000 0.210 264 K C 0.192 176.631 176.600 -0.268 0.000 1.049 264 K CA 1.685 57.772 56.287 -0.333 0.000 0.927 264 K CB 0.015 32.178 32.500 -0.562 0.000 0.713 264 K HN 0.429 nan 8.250 nan 0.000 0.443 265 Y N 1.575 121.963 120.300 0.148 0.000 2.667 265 Y HA 0.167 4.699 4.550 -0.029 0.000 0.340 265 Y C -0.453 175.568 175.900 0.202 0.000 1.303 265 Y CA -0.348 57.876 58.100 0.207 0.000 1.769 265 Y CB 0.342 39.029 38.460 0.379 0.000 1.804 265 Y HN -0.121 nan 8.280 nan 0.000 0.451 266 S N 3.157 118.848 115.700 -0.015 0.000 2.448 266 S HA 0.620 5.042 4.470 -0.080 0.000 0.320 266 S C -0.826 173.648 174.600 -0.211 0.000 1.071 266 S CA -0.519 57.733 58.200 0.086 0.000 1.113 266 S CB 0.125 63.372 63.200 0.078 0.000 0.972 266 S HN 0.291 nan 8.310 nan 0.000 0.465 267 F N 0.747 120.907 119.950 0.349 0.000 2.588 267 F HA 0.522 4.999 4.527 -0.083 0.000 0.314 267 F C 0.459 176.447 175.800 0.314 0.000 1.069 267 F CA -0.711 57.450 58.000 0.268 0.000 0.931 267 F CB 2.187 41.316 39.000 0.215 0.000 1.260 267 F HN 0.197 nan 8.300 nan 0.000 0.465 268 T N 2.455 117.250 114.554 0.401 0.000 2.824 268 T HA 0.545 4.847 4.350 -0.080 0.000 0.282 268 T C -1.159 173.723 174.700 0.303 0.000 0.993 268 T CA -0.453 61.872 62.100 0.374 0.000 0.967 268 T CB 0.599 69.587 68.868 0.199 0.000 0.960 268 T HN 0.169 nan 8.240 nan 0.000 0.441 269 F N 2.146 122.303 119.950 0.345 0.000 2.421 269 F HA 0.430 4.904 4.527 -0.088 0.000 0.337 269 F C 0.878 176.880 175.800 0.338 0.000 1.105 269 F CA -0.842 57.369 58.000 0.351 0.000 1.049 269 F CB 1.356 40.559 39.000 0.338 0.000 1.139 269 F HN 0.311 nan 8.300 nan 0.000 0.479 270 E N 5.002 125.477 120.200 0.459 0.000 2.141 270 E HA 0.325 4.627 4.350 -0.080 0.000 0.259 270 E C -0.233 176.551 176.600 0.307 0.000 0.883 270 E CA -0.242 56.345 56.400 0.312 0.000 0.744 270 E CB 1.477 31.250 29.700 0.121 0.000 1.150 270 E HN 0.541 nan 8.360 nan 0.000 0.420 271 L N 1.451 122.893 121.223 0.365 0.000 2.598 271 L HA 0.349 4.641 4.340 -0.080 0.000 0.202 271 L C 1.284 178.293 176.870 0.231 0.000 1.190 271 L CA -0.640 54.416 54.840 0.359 0.000 0.869 271 L CB 0.119 42.371 42.059 0.322 0.000 1.529 271 L HN 0.243 nan 8.230 nan 0.000 0.520 272 R N 0.342 120.979 120.500 0.228 0.000 2.734 272 R HA 0.026 4.318 4.340 -0.080 0.000 0.266 272 R C -0.693 175.713 176.300 0.177 0.000 1.044 272 R CA -0.251 55.949 56.100 0.167 0.000 1.128 272 R CB 0.231 30.620 30.300 0.148 0.000 1.010 272 R HN 0.621 nan 8.270 nan 0.000 0.461 273 D N -0.772 119.688 120.400 0.100 0.000 2.489 273 D HA 0.048 4.640 4.640 -0.080 0.000 0.232 273 D C 0.668 177.045 176.300 0.129 0.000 1.230 273 D CA -0.368 53.676 54.000 0.072 0.000 1.101 273 D CB -0.297 40.519 40.800 0.028 0.000 1.198 273 D HN 0.479 nan 8.370 nan 0.000 0.611 274 T N -5.161 109.428 114.554 0.059 0.000 3.134 274 T HA 0.550 4.853 4.350 -0.080 0.000 0.260 274 T C 1.158 175.917 174.700 0.099 0.000 1.027 274 T CA 0.230 62.396 62.100 0.111 0.000 0.913 274 T CB -0.029 68.855 68.868 0.027 0.000 1.046 274 T HN 0.885 nan 8.240 nan 0.000 0.553 275 G N 1.368 110.094 108.800 -0.124 0.000 2.624 275 G HA2 -0.201 3.711 3.960 -0.080 0.000 0.190 275 G HA3 -0.201 3.711 3.960 -0.080 0.000 0.190 275 G C 1.102 175.798 174.900 -0.341 0.000 1.008 275 G CA 0.078 45.027 45.100 -0.252 0.000 0.731 275 G HN 0.272 nan 8.290 nan 0.000 0.478 276 R N 0.147 120.449 120.500 -0.330 0.000 2.094 276 R HA -0.049 4.243 4.340 -0.080 0.000 0.239 276 R C 1.847 177.745 176.300 -0.670 0.000 1.137 276 R CA 2.436 58.234 56.100 -0.504 0.000 0.943 276 R CB -0.564 29.384 30.300 -0.587 0.000 0.850 276 R HN 0.553 nan 8.270 nan 0.000 0.433 277 Y N -1.897 118.252 120.300 -0.252 0.000 2.483 277 Y HA 0.268 4.770 4.550 -0.080 0.000 0.258 277 Y C 1.656 177.304 175.900 -0.420 0.000 1.083 277 Y CA 0.387 58.337 58.100 -0.250 0.000 1.283 277 Y CB -0.125 38.239 38.460 -0.160 0.000 1.178 277 Y HN 0.357 nan 8.280 nan 0.000 0.515 278 G N 1.219 109.641 108.800 -0.630 0.000 2.596 278 G HA2 -0.396 3.516 3.960 -0.080 0.000 0.304 278 G HA3 -0.396 3.516 3.960 -0.080 0.000 0.304 278 G C 0.785 175.251 174.900 -0.722 0.000 1.189 278 G CA 0.810 45.048 45.100 -1.436 0.000 0.986 278 G HN 0.187 nan 8.290 nan 0.000 0.548 279 F N 0.366 120.191 119.950 -0.208 0.000 2.365 279 F HA 0.253 4.732 4.527 -0.081 0.000 0.300 279 F C 2.110 177.819 175.800 -0.151 0.000 1.090 279 F CA 0.923 58.891 58.000 -0.053 0.000 1.408 279 F CB -0.289 38.695 39.000 -0.026 0.000 1.060 279 F HN 0.100 nan 8.300 nan 0.000 0.534 280 L N 0.751 121.961 121.223 -0.020 0.000 3.035 280 L HA 0.194 4.486 4.340 -0.080 0.000 0.232 280 L C -0.051 176.792 176.870 -0.044 0.000 1.341 280 L CA -0.141 54.645 54.840 -0.090 0.000 1.177 280 L CB -0.775 41.236 42.059 -0.080 0.000 1.555 280 L HN -0.028 nan 8.230 nan 0.000 0.473 281 L N 1.970 123.197 121.223 0.008 0.000 2.540 281 L HA 0.176 4.468 4.340 -0.080 0.000 0.276 281 L C -1.850 175.041 176.870 0.035 0.000 1.212 281 L CA -0.862 53.993 54.840 0.025 0.000 0.893 281 L CB 0.048 42.181 42.059 0.123 0.000 1.138 281 L HN 0.100 nan 8.230 nan 0.000 0.491 282 P HA 0.002 nan 4.420 nan 0.000 0.265 282 P C -0.060 177.235 177.300 -0.007 0.000 1.187 282 P CA 0.339 63.343 63.100 -0.161 0.000 0.766 282 P CB 0.718 32.181 31.700 -0.395 0.000 0.820 283 A N 2.898 125.720 122.820 0.004 0.000 2.024 283 A HA -0.178 4.094 4.320 -0.080 0.000 0.220 283 A C 2.026 179.495 177.584 -0.192 0.000 1.164 283 A CA 2.040 53.949 52.037 -0.215 0.000 0.643 283 A CB -1.479 17.381 19.000 -0.233 0.000 0.806 283 A HN 0.605 nan 8.150 nan 0.000 0.451 284 S N -0.889 114.731 115.700 -0.134 0.000 2.507 284 S HA -0.119 4.303 4.470 -0.080 0.000 0.235 284 S C 1.437 175.959 174.600 -0.131 0.000 0.988 284 S CA 1.124 59.251 58.200 -0.122 0.000 0.944 284 S CB -0.277 62.860 63.200 -0.104 0.000 0.762 284 S HN 0.706 nan 8.310 nan 0.000 0.526 285 Q N -0.126 119.599 119.800 -0.124 0.000 2.282 285 Q HA 0.369 4.662 4.340 -0.080 0.000 0.206 285 Q C 1.413 177.347 176.000 -0.110 0.000 0.878 285 Q CA -0.146 55.588 55.803 -0.116 0.000 0.944 285 Q CB -0.006 28.690 28.738 -0.070 0.000 1.100 285 Q HN 0.600 nan 8.270 nan 0.000 0.509 286 I N 0.498 120.988 120.570 -0.133 0.000 2.113 286 I HA -0.315 3.807 4.170 -0.080 0.000 0.238 286 I C 2.126 178.118 176.117 -0.210 0.000 1.070 286 I CA 1.466 62.682 61.300 -0.141 0.000 1.332 286 I CB -0.193 37.687 38.000 -0.201 0.000 1.044 286 I HN 0.224 nan 8.210 nan 0.000 0.402 287 I N 1.071 121.505 120.570 -0.226 0.000 2.179 287 I HA -0.192 3.930 4.170 -0.080 0.000 0.242 287 I C -0.320 175.575 176.117 -0.370 0.000 1.088 287 I CA 1.490 62.575 61.300 -0.358 0.000 1.357 287 I CB -1.803 36.096 38.000 -0.169 0.000 1.051 287 I HN 0.210 nan 8.210 nan 0.000 0.409 288 P HA -0.131 nan 4.420 nan 0.000 0.218 288 P C 1.571 178.795 177.300 -0.126 0.000 1.149 288 P CA 1.631 64.571 63.100 -0.268 0.000 0.817 288 P CB -0.209 31.097 31.700 -0.656 0.000 0.785 289 T N 0.221 114.691 114.554 -0.139 0.000 2.777 289 T HA -0.053 4.249 4.350 -0.080 0.000 0.266 289 T C 2.098 176.757 174.700 -0.068 0.000 1.040 289 T CA 1.723 63.805 62.100 -0.031 0.000 1.141 289 T CB -0.787 68.084 68.868 0.005 0.000 0.868 289 T HN 0.083 nan 8.240 nan 0.000 0.444 290 A N 1.403 124.065 122.820 -0.264 0.000 1.902 290 A HA -0.163 4.109 4.320 -0.080 0.000 0.217 290 A C 2.286 179.632 177.584 -0.397 0.000 1.181 290 A CA 1.517 53.330 52.037 -0.373 0.000 0.623 290 A CB -0.651 17.865 19.000 -0.806 0.000 0.818 290 A HN 0.547 nan 8.150 nan 0.000 0.443 291 Q N -0.232 119.213 119.800 -0.591 0.000 2.061 291 Q HA -0.244 4.049 4.340 -0.080 0.000 0.204 291 Q C 2.127 178.189 176.000 0.105 0.000 0.984 291 Q CA 1.819 57.478 55.803 -0.239 0.000 0.846 291 Q CB -0.321 28.381 28.738 -0.059 0.000 0.902 291 Q HN 0.963 nan 8.270 nan 0.000 0.421 292 E N 0.109 120.387 120.200 0.130 0.000 2.072 292 E HA -0.142 4.160 4.350 -0.080 0.000 0.191 292 E C 1.801 178.468 176.600 0.113 0.000 0.985 292 E CA 1.582 58.061 56.400 0.131 0.000 0.801 292 E CB -0.395 29.419 29.700 0.191 0.000 0.750 292 E HN 0.110 nan 8.360 nan 0.000 0.452 293 T N 1.001 115.647 114.554 0.154 0.000 2.788 293 T HA -0.206 4.096 4.350 -0.080 0.000 0.268 293 T C 1.199 176.045 174.700 0.243 0.000 1.044 293 T CA 1.316 63.512 62.100 0.161 0.000 1.139 293 T CB -0.555 68.417 68.868 0.174 0.000 0.867 293 T HN 0.443 nan 8.240 nan 0.000 0.454 294 W N 1.502 122.882 121.300 0.134 0.000 2.335 294 W HA -0.200 4.419 4.660 -0.068 0.000 0.311 294 W C 1.481 177.958 176.519 -0.069 0.000 1.213 294 W CA 0.442 57.749 57.345 -0.062 0.000 1.274 294 W CB -0.351 29.131 29.460 0.036 0.000 1.148 294 W HN 0.147 nan 8.180 nan 0.000 0.498 295 L N 1.614 122.730 121.223 -0.178 0.000 2.081 295 L HA -0.139 4.153 4.340 -0.080 0.000 0.212 295 L C 2.875 179.583 176.870 -0.270 0.000 1.080 295 L CA 2.414 57.069 54.840 -0.308 0.000 0.754 295 L CB -1.771 40.214 42.059 -0.123 0.000 0.893 295 L HN 0.134 nan 8.230 nan 0.000 0.433 296 G N -1.705 107.014 108.800 -0.135 0.000 2.394 296 G HA2 -0.122 3.790 3.960 -0.080 0.000 0.215 296 G HA3 -0.122 3.790 3.960 -0.080 0.000 0.215 296 G C 1.672 176.556 174.900 -0.026 0.000 1.165 296 G CA 0.788 45.867 45.100 -0.036 0.000 0.784 296 G HN 0.250 nan 8.290 nan 0.000 0.535 297 V N 0.813 120.656 119.914 -0.119 0.000 2.295 297 V HA -0.127 3.945 4.120 -0.080 0.000 0.246 297 V C 2.685 178.627 176.094 -0.253 0.000 1.049 297 V CA 1.642 63.876 62.300 -0.111 0.000 1.024 297 V CB -0.403 31.380 31.823 -0.067 0.000 0.648 297 V HN 0.355 nan 8.190 nan 0.000 0.447 298 L N 0.007 120.858 121.223 -0.620 0.000 2.083 298 L HA -0.154 4.138 4.340 -0.080 0.000 0.209 298 L C 2.417 179.100 176.870 -0.312 0.000 1.083 298 L CA 2.454 56.905 54.840 -0.649 0.000 0.752 298 L CB -1.100 40.314 42.059 -1.076 0.000 0.899 298 L HN 0.345 nan 8.230 nan 0.000 0.433 299 T N 0.100 114.502 114.554 -0.254 0.000 2.684 299 T HA -0.196 4.106 4.350 -0.080 0.000 0.267 299 T C 1.962 176.632 174.700 -0.051 0.000 1.036 299 T CA 2.205 64.228 62.100 -0.128 0.000 1.148 299 T CB -0.361 68.439 68.868 -0.114 0.000 0.863 299 T HN 0.366 nan 8.240 nan 0.000 0.436 300 I N 0.622 121.142 120.570 -0.084 0.000 2.286 300 I HA -0.171 3.951 4.170 -0.080 0.000 0.248 300 I C 2.504 178.588 176.117 -0.054 0.000 1.115 300 I CA 1.255 62.509 61.300 -0.077 0.000 1.392 300 I CB -0.373 37.595 38.000 -0.054 0.000 1.065 300 I HN 0.272 nan 8.210 nan 0.000 0.418 301 M N -0.042 119.528 119.600 -0.049 0.000 2.159 301 M HA -0.206 4.226 4.480 -0.080 0.000 0.263 301 M C 2.093 178.347 176.300 -0.076 0.000 1.063 301 M CA 1.763 57.040 55.300 -0.038 0.000 1.110 301 M CB -0.505 32.082 32.600 -0.021 0.000 1.374 301 M HN 0.193 nan 8.290 nan 0.000 0.411 302 E N -0.582 119.558 120.200 -0.100 0.000 2.153 302 E HA -0.194 4.108 4.350 -0.080 0.000 0.194 302 E C 1.887 178.367 176.600 -0.200 0.000 0.988 302 E CA 0.861 57.176 56.400 -0.142 0.000 0.811 302 E CB -0.162 29.437 29.700 -0.168 0.000 0.746 302 E HN 0.584 nan 8.360 nan 0.000 0.466 303 H N -0.357 118.599 119.070 -0.190 0.000 2.502 303 H HA 0.030 4.551 4.556 -0.058 0.000 0.283 303 H C 1.796 176.906 175.328 -0.365 0.000 1.015 303 H CA 1.211 57.118 56.048 -0.236 0.000 1.298 303 H CB 0.440 30.047 29.762 -0.259 0.000 1.411 303 H HN 0.124 nan 8.280 nan 0.000 0.556 304 T N 0.237 114.613 114.554 -0.297 0.000 2.978 304 T HA 0.004 4.306 4.350 -0.080 0.000 0.262 304 T C 1.295 175.966 174.700 -0.049 0.000 1.063 304 T CA 0.152 62.084 62.100 -0.279 0.000 1.140 304 T CB 0.109 68.887 68.868 -0.150 0.000 0.886 304 T HN -0.008 nan 8.240 nan 0.000 0.470 305 V N 0.000 119.880 119.914 -0.056 0.000 2.409 305 V HA 0.000 4.072 4.120 -0.080 0.000 0.244 305 V CA 0.000 62.283 62.300 -0.028 0.000 1.235 305 V CB 0.000 31.794 31.823 -0.048 0.000 1.184 305 V HN 0.000 nan 8.190 nan 0.000 0.556