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 2ctb_1_A 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 QVAKSAVEAL KSLYGTSYKY GSIITTIYQA DATA SEQUENCE SGGSIDWSYN QGIKYSFTFE LRDTGRYGFL LPASQIIPTA QETWLGVLTI DATA SEQUENCE MEHTLNN 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 0.000 177.636 177.584 0.087 0.000 1.274 1 A CA 0.000 52.095 52.037 0.097 0.000 0.836 1 A CB 0.000 19.131 19.000 0.217 0.000 0.831 2 R N 0.544 121.081 120.500 0.063 0.000 2.312 2 R HA 0.302 4.685 4.340 0.073 0.000 0.205 2 R C 0.567 176.886 176.300 0.031 0.000 0.904 2 R CA 0.984 57.107 56.100 0.038 0.000 1.052 2 R CB 0.721 31.036 30.300 0.026 0.000 1.014 2 R HN 0.671 nan 8.270 nan 0.000 0.503 3 S N -1.084 114.651 115.700 0.059 0.000 2.570 3 S HA 0.098 4.612 4.470 0.073 0.000 0.270 3 S C 0.780 175.447 174.600 0.112 0.000 1.149 3 S CA -0.561 57.670 58.200 0.051 0.000 0.837 3 S CB 1.698 64.929 63.200 0.051 0.000 1.124 3 S HN 0.203 nan 8.310 nan 0.000 0.465 4 T N 0.729 115.336 114.554 0.089 0.000 3.007 4 T HA 0.006 4.400 4.350 0.073 0.000 0.270 4 T C 0.972 175.865 174.700 0.322 0.000 1.107 4 T CA 1.412 63.631 62.100 0.197 0.000 1.118 4 T CB -0.773 68.164 68.868 0.115 0.000 0.889 4 T HN 0.626 nan 8.240 nan 0.000 0.506 5 N N 1.081 119.904 118.700 0.205 0.000 2.463 5 N HA 0.026 4.810 4.740 0.073 0.000 0.181 5 N C 1.574 177.208 175.510 0.206 0.000 1.078 5 N CA 1.109 54.282 53.050 0.205 0.000 0.902 5 N CB 0.110 38.667 38.487 0.118 0.000 0.970 5 N HN 0.670 nan 8.380 nan 0.000 0.451 6 T N -2.679 111.986 114.554 0.185 0.000 3.054 6 T HA 0.136 4.530 4.350 0.073 0.000 0.255 6 T C 0.262 175.040 174.700 0.131 0.000 1.035 6 T CA -0.554 61.628 62.100 0.136 0.000 0.941 6 T CB -0.398 68.521 68.868 0.085 0.000 1.026 6 T HN 0.027 nan 8.240 nan 0.000 0.533 7 F N 3.561 123.500 119.950 -0.019 0.000 2.563 7 F HA 0.387 4.955 4.527 0.068 0.000 0.363 7 F C 0.429 176.064 175.800 -0.274 0.000 1.123 7 F CA -0.814 57.057 58.000 -0.213 0.000 1.307 7 F CB 0.473 39.267 39.000 -0.344 0.000 1.115 7 F HN -0.006 nan 8.300 nan 0.000 0.592 8 N N 5.381 123.683 118.700 -0.663 0.000 2.482 8 N HA 0.023 4.807 4.740 0.073 0.000 0.242 8 N C -0.041 175.300 175.510 -0.282 0.000 1.100 8 N CA 0.053 52.912 53.050 -0.319 0.000 0.946 8 N CB -0.100 38.253 38.487 -0.224 0.000 1.227 8 N HN 0.610 nan 8.380 nan 0.000 0.508 9 Y N 1.328 121.704 120.300 0.126 0.000 2.561 9 Y HA 0.105 4.700 4.550 0.075 0.000 0.291 9 Y C 1.835 177.776 175.900 0.069 0.000 1.141 9 Y CA 0.496 58.732 58.100 0.227 0.000 1.303 9 Y CB 0.249 38.909 38.460 0.333 0.000 1.015 9 Y HN 0.639 nan 8.280 nan 0.000 0.547 10 A N -0.850 122.026 122.820 0.093 0.000 2.462 10 A HA 0.289 4.653 4.320 0.073 0.000 0.261 10 A C 0.688 178.158 177.584 -0.190 0.000 1.323 10 A CA 0.392 52.403 52.037 -0.044 0.000 0.913 10 A CB -0.202 18.790 19.000 -0.014 0.000 1.028 10 A HN 0.164 nan 8.150 nan 0.000 0.511 11 T N -1.728 112.663 114.554 -0.271 0.000 2.864 11 T HA 0.555 4.948 4.350 0.073 0.000 0.299 11 T C -1.574 172.789 174.700 -0.562 0.000 1.166 11 T CA -0.398 61.450 62.100 -0.420 0.000 1.007 11 T CB 0.658 69.301 68.868 -0.375 0.000 1.219 11 T HN 0.127 nan 8.240 nan 0.000 0.506 12 Y N 2.577 122.732 120.300 -0.241 0.000 2.299 12 Y HA 0.459 5.051 4.550 0.071 0.000 0.326 12 Y C 1.217 176.858 175.900 -0.431 0.000 1.164 12 Y CA -0.311 57.682 58.100 -0.178 0.000 1.234 12 Y CB 0.675 39.154 38.460 0.032 0.000 1.219 12 Y HN 0.503 nan 8.280 nan 0.000 0.497 13 H N -0.124 119.001 119.070 0.093 0.000 2.710 13 H HA 0.372 4.971 4.556 0.072 0.000 0.361 13 H C -0.117 175.146 175.328 -0.107 0.000 1.175 13 H CA -0.615 55.430 56.048 -0.005 0.000 1.206 13 H CB 1.909 31.700 29.762 0.047 0.000 1.750 13 H HN 0.656 nan 8.280 nan 0.000 0.553 14 T N -1.322 113.142 114.554 -0.150 0.000 2.824 14 T HA 0.106 4.500 4.350 0.073 0.000 0.277 14 T C 1.443 176.063 174.700 -0.134 0.000 0.975 14 T CA -0.755 60.992 62.100 -0.588 0.000 0.966 14 T CB 0.967 69.537 68.868 -0.496 0.000 1.054 14 T HN 0.296 nan 8.240 nan 0.000 0.533 15 L N 0.640 121.752 121.223 -0.184 0.000 2.012 15 L HA -0.059 4.325 4.340 0.073 0.000 0.210 15 L C 2.077 178.838 176.870 -0.182 0.000 1.073 15 L CA 1.998 56.795 54.840 -0.070 0.000 0.748 15 L CB -1.099 40.872 42.059 -0.147 0.000 0.891 15 L HN 0.715 nan 8.230 nan 0.000 0.431 16 D N -0.475 119.856 120.400 -0.115 0.000 2.117 16 D HA -0.191 4.493 4.640 0.073 0.000 0.197 16 D C 2.073 178.421 176.300 0.081 0.000 0.987 16 D CA 1.443 55.440 54.000 -0.005 0.000 0.829 16 D CB -0.022 40.779 40.800 0.001 0.000 0.961 16 D HN 0.534 nan 8.370 nan 0.000 0.460 17 E N 0.218 120.461 120.200 0.072 0.000 2.110 17 E HA -0.115 4.279 4.350 0.073 0.000 0.193 17 E C 2.324 179.049 176.600 0.208 0.000 0.988 17 E CA 0.483 56.971 56.400 0.145 0.000 0.804 17 E CB 0.012 29.804 29.700 0.153 0.000 0.745 17 E HN 0.328 nan 8.360 nan 0.000 0.458 18 I N 0.123 120.805 120.570 0.186 0.000 2.286 18 I HA -0.237 3.976 4.170 0.073 0.000 0.245 18 I C 1.969 178.306 176.117 0.366 0.000 1.104 18 I CA 0.792 62.219 61.300 0.211 0.000 1.397 18 I CB -0.156 37.942 38.000 0.163 0.000 1.072 18 I HN 0.113 nan 8.210 nan 0.000 0.417 19 Y N 1.057 121.442 120.300 0.142 0.000 2.293 19 Y HA -0.214 4.358 4.550 0.036 0.000 0.291 19 Y C 2.347 178.277 175.900 0.050 0.000 1.137 19 Y CA 0.689 58.864 58.100 0.125 0.000 1.202 19 Y CB -0.874 37.697 38.460 0.185 0.000 0.990 19 Y HN 0.234 nan 8.280 nan 0.000 0.537 20 D N -0.770 119.764 120.400 0.222 0.000 2.144 20 D HA -0.173 4.511 4.640 0.073 0.000 0.200 20 D C 2.124 178.448 176.300 0.040 0.000 0.978 20 D CA 0.808 54.871 54.000 0.107 0.000 0.833 20 D CB -0.726 40.142 40.800 0.112 0.000 0.961 20 D HN 0.312 nan 8.370 nan 0.000 0.470 21 F N 1.302 121.206 119.950 -0.076 0.000 2.126 21 F HA -0.208 4.359 4.527 0.067 0.000 0.299 21 F C 2.235 177.918 175.800 -0.195 0.000 1.096 21 F CA 1.351 59.201 58.000 -0.250 0.000 1.255 21 F CB -0.254 38.387 39.000 -0.599 0.000 0.997 21 F HN -0.156 nan 8.300 nan 0.000 0.479 22 M N 0.159 119.661 119.600 -0.164 0.000 2.080 22 M HA -0.237 4.286 4.480 0.073 0.000 0.260 22 M C 1.748 177.834 176.300 -0.357 0.000 1.068 22 M CA 1.962 57.088 55.300 -0.290 0.000 1.109 22 M CB -0.688 31.795 32.600 -0.196 0.000 1.342 22 M HN 0.087 nan 8.290 nan 0.000 0.405 23 D N 0.534 120.774 120.400 -0.267 0.000 2.178 23 D HA -0.059 4.624 4.640 0.073 0.000 0.202 23 D C 2.116 178.278 176.300 -0.232 0.000 0.974 23 D CA 1.110 54.971 54.000 -0.231 0.000 0.841 23 D CB -0.260 40.444 40.800 -0.160 0.000 0.953 23 D HN 0.347 nan 8.370 nan 0.000 0.478 24 L N 0.111 121.175 121.223 -0.264 0.000 2.017 24 L HA -0.169 4.215 4.340 0.073 0.000 0.208 24 L C 2.430 179.129 176.870 -0.285 0.000 1.073 24 L CA 0.508 55.202 54.840 -0.244 0.000 0.745 24 L CB -0.354 41.567 42.059 -0.229 0.000 0.894 24 L HN 0.061 nan 8.230 nan 0.000 0.432 25 L N -0.583 120.364 121.223 -0.461 0.000 2.042 25 L HA -0.180 4.204 4.340 0.073 0.000 0.210 25 L C 2.373 179.140 176.870 -0.172 0.000 1.076 25 L CA 1.544 56.179 54.840 -0.342 0.000 0.749 25 L CB -0.315 41.410 42.059 -0.557 0.000 0.893 25 L HN -0.066 nan 8.230 nan 0.000 0.432 26 V N -0.415 119.365 119.914 -0.224 0.000 2.343 26 V HA -0.278 3.886 4.120 0.073 0.000 0.247 26 V C 2.717 178.728 176.094 -0.138 0.000 1.051 26 V CA 1.537 63.730 62.300 -0.178 0.000 1.036 26 V CB -1.196 30.501 31.823 -0.210 0.000 0.654 26 V HN 0.581 nan 8.190 nan 0.000 0.451 27 A N -0.214 122.516 122.820 -0.150 0.000 1.902 27 A HA -0.247 4.117 4.320 0.073 0.000 0.217 27 A C 2.145 179.638 177.584 -0.151 0.000 1.181 27 A CA 1.967 53.925 52.037 -0.132 0.000 0.623 27 A CB -0.415 18.512 19.000 -0.123 0.000 0.818 27 A HN 0.645 nan 8.150 nan 0.000 0.443 28 E N -1.322 118.765 120.200 -0.189 0.000 2.216 28 E HA -0.040 4.353 4.350 0.073 0.000 0.192 28 E C -0.037 176.216 176.600 -0.577 0.000 0.988 28 E CA 0.693 56.886 56.400 -0.346 0.000 0.834 28 E CB 0.037 29.528 29.700 -0.347 0.000 0.772 28 E HN 0.706 nan 8.360 nan 0.000 0.479 29 H N -0.464 118.554 119.070 -0.087 0.000 2.616 29 H HA 0.125 4.724 4.556 0.072 0.000 0.229 29 H C -1.972 173.301 175.328 -0.091 0.000 1.418 29 H CA -1.359 54.649 56.048 -0.066 0.000 1.248 29 H CB 0.799 30.536 29.762 -0.042 0.000 1.822 29 H HN 0.110 nan 8.280 nan 0.000 0.522 30 P HA -0.157 nan 4.420 nan 0.000 0.221 30 P C 1.209 178.480 177.300 -0.048 0.000 1.145 30 P CA 1.102 64.169 63.100 -0.055 0.000 0.795 30 P CB 0.542 32.203 31.700 -0.065 0.000 0.775 31 Q N -1.402 118.384 119.800 -0.024 0.000 2.424 31 Q HA 0.081 4.465 4.340 0.073 0.000 0.204 31 Q C 1.826 177.791 176.000 -0.059 0.000 0.933 31 Q CA 0.494 56.277 55.803 -0.033 0.000 0.929 31 Q CB -0.350 28.380 28.738 -0.013 0.000 1.037 31 Q HN 0.286 nan 8.270 nan 0.000 0.511 32 L N -1.061 120.132 121.223 -0.050 0.000 2.577 32 L HA 0.198 4.582 4.340 0.073 0.000 0.225 32 L C -0.054 176.723 176.870 -0.156 0.000 1.053 32 L CA 0.405 55.190 54.840 -0.092 0.000 0.866 32 L CB 1.067 43.107 42.059 -0.032 0.000 1.132 32 L HN -0.225 nan 8.230 nan 0.000 0.486 33 V N -0.241 119.561 119.914 -0.187 0.000 2.735 33 V HA 0.749 4.913 4.120 0.073 0.000 0.310 33 V C -0.518 175.397 176.094 -0.298 0.000 1.061 33 V CA -0.359 61.703 62.300 -0.396 0.000 0.913 33 V CB 1.509 33.044 31.823 -0.479 0.000 1.005 33 V HN 0.243 nan 8.190 nan 0.000 0.428 34 S N 2.104 117.604 115.700 -0.334 0.000 2.569 34 S HA 0.709 5.223 4.470 0.073 0.000 0.280 34 S C -1.011 173.457 174.600 -0.220 0.000 1.111 34 S CA -0.970 57.101 58.200 -0.215 0.000 0.887 34 S CB 2.243 65.367 63.200 -0.126 0.000 1.095 34 S HN 0.757 nan 8.310 nan 0.000 0.476 35 K N 2.192 122.483 120.400 -0.183 0.000 2.265 35 K HA 0.551 4.914 4.320 0.073 0.000 0.267 35 K C -1.311 175.247 176.600 -0.071 0.000 0.994 35 K CA -0.671 55.503 56.287 -0.189 0.000 0.860 35 K CB 0.488 32.785 32.500 -0.337 0.000 1.099 35 K HN 0.713 nan 8.250 nan 0.000 0.448 36 L N 3.564 124.804 121.223 0.028 0.000 2.325 36 L HA 0.387 4.771 4.340 0.073 0.000 0.278 36 L C -0.231 176.757 176.870 0.195 0.000 1.023 36 L CA -0.895 54.015 54.840 0.116 0.000 0.811 36 L CB 1.801 43.954 42.059 0.156 0.000 1.249 36 L HN 0.634 nan 8.230 nan 0.000 0.431 37 Q N 3.064 122.980 119.800 0.194 0.000 2.372 37 Q HA 0.336 4.720 4.340 0.073 0.000 0.259 37 Q C 0.311 176.351 176.000 0.066 0.000 0.993 37 Q CA -0.406 55.488 55.803 0.151 0.000 0.854 37 Q CB 1.388 30.206 28.738 0.134 0.000 1.231 37 Q HN 0.788 nan 8.270 nan 0.000 0.462 38 I N 0.447 121.025 120.570 0.014 0.000 3.883 38 I HA 0.570 4.784 4.170 0.073 0.000 0.326 38 I C 0.555 176.689 176.117 0.029 0.000 1.283 38 I CA 0.057 61.370 61.300 0.021 0.000 1.161 38 I CB 0.591 38.546 38.000 -0.075 0.000 1.012 38 I HN 0.562 nan 8.210 nan 0.000 0.421 39 G N 0.948 109.743 108.800 -0.009 0.000 2.325 39 G HA2 0.509 4.513 3.960 0.073 0.000 0.295 39 G HA3 0.509 4.513 3.960 0.073 0.000 0.295 39 G C -1.617 173.256 174.900 -0.045 0.000 1.274 39 G CA -1.144 43.951 45.100 -0.009 0.000 0.857 39 G HN 0.149 nan 8.290 nan 0.000 0.499 40 R N -0.113 120.372 120.500 -0.025 0.000 2.686 40 R HA 0.665 5.049 4.340 0.073 0.000 0.283 40 R C 0.437 176.742 176.300 0.007 0.000 0.978 40 R CA -0.365 55.719 56.100 -0.028 0.000 0.897 40 R CB 2.108 32.392 30.300 -0.027 0.000 1.192 40 R HN 0.881 nan 8.270 nan 0.000 0.457 41 S N 0.891 116.610 115.700 0.032 0.000 2.617 41 S HA -0.035 4.479 4.470 0.073 0.000 0.259 41 S C 1.047 175.702 174.600 0.092 0.000 1.301 41 S CA -0.399 57.851 58.200 0.085 0.000 0.984 41 S CB 0.321 63.591 63.200 0.118 0.000 0.954 41 S HN 0.720 nan 8.310 nan 0.000 0.572 42 Y N 1.112 121.426 120.300 0.023 0.000 2.151 42 Y HA -0.137 4.458 4.550 0.075 0.000 0.284 42 Y C 2.030 177.940 175.900 0.017 0.000 1.166 42 Y CA 2.268 60.377 58.100 0.016 0.000 1.163 42 Y CB -0.307 38.164 38.460 0.018 0.000 0.974 42 Y HN 0.805 nan 8.280 nan 0.000 0.511 43 E N -0.665 119.591 120.200 0.094 0.000 2.403 43 E HA 0.164 4.558 4.350 0.073 0.000 0.187 43 E C 1.246 177.843 176.600 -0.006 0.000 1.073 43 E CA 0.419 56.832 56.400 0.021 0.000 0.888 43 E CB -0.201 29.562 29.700 0.104 0.000 1.035 43 E HN 0.658 nan 8.360 nan 0.000 0.471 44 G N 2.253 111.039 108.800 -0.023 0.000 2.159 44 G HA2 -0.339 3.665 3.960 0.073 0.000 0.256 44 G HA3 -0.339 3.665 3.960 0.073 0.000 0.256 44 G C 0.188 175.096 174.900 0.014 0.000 0.977 44 G CA -0.109 44.981 45.100 -0.017 0.000 0.652 44 G HN 0.218 nan 8.290 nan 0.000 0.531 45 R N 1.035 121.562 120.500 0.045 0.000 2.490 45 R HA 0.415 4.799 4.340 0.073 0.000 0.280 45 R C -2.284 174.024 176.300 0.013 0.000 1.077 45 R CA -1.557 54.588 56.100 0.075 0.000 1.065 45 R CB 0.555 30.933 30.300 0.129 0.000 1.003 45 R HN 0.129 nan 8.270 nan 0.000 0.470 46 P HA 0.039 nan 4.420 nan 0.000 0.268 46 P C -0.447 176.584 177.300 -0.448 0.000 1.205 46 P CA 0.309 63.184 63.100 -0.375 0.000 0.771 46 P CB 0.522 31.765 31.700 -0.762 0.000 0.858 47 I N 3.557 123.887 120.570 -0.401 0.000 2.328 47 I HA 0.256 4.470 4.170 0.073 0.000 0.287 47 I C -0.293 175.665 176.117 -0.265 0.000 1.012 47 I CA -0.649 60.526 61.300 -0.207 0.000 1.195 47 I CB 0.328 38.304 38.000 -0.039 0.000 1.350 47 I HN 0.235 nan 8.210 nan 0.000 0.464 48 Y N 5.163 125.427 120.300 -0.060 0.000 2.409 48 Y HA 0.615 5.197 4.550 0.053 0.000 0.339 48 Y C 0.034 175.908 175.900 -0.043 0.000 1.033 48 Y CA -1.102 56.933 58.100 -0.108 0.000 1.094 48 Y CB 1.931 40.233 38.460 -0.263 0.000 1.210 48 Y HN 0.134 nan 8.280 nan 0.000 0.456 49 V N 4.631 124.637 119.914 0.153 0.000 2.604 49 V HA 0.418 4.581 4.120 0.073 0.000 0.305 49 V C -0.452 175.678 176.094 0.059 0.000 1.043 49 V CA -1.056 61.299 62.300 0.092 0.000 0.888 49 V CB 2.001 33.873 31.823 0.082 0.000 0.995 49 V HN 0.562 nan 8.190 nan 0.000 0.429 50 L N 4.358 125.603 121.223 0.036 0.000 2.292 50 L HA 0.554 4.938 4.340 0.073 0.000 0.284 50 L C 0.100 176.873 176.870 -0.162 0.000 1.065 50 L CA -0.312 54.455 54.840 -0.120 0.000 0.806 50 L CB 1.266 43.251 42.059 -0.124 0.000 1.175 50 L HN 0.573 nan 8.230 nan 0.000 0.431 51 K N 3.456 123.646 120.400 -0.351 0.000 2.265 51 K HA 0.468 4.831 4.320 0.073 0.000 0.267 51 K C -1.514 174.738 176.600 -0.580 0.000 0.994 51 K CA -0.482 55.500 56.287 -0.507 0.000 0.860 51 K CB 0.894 33.150 32.500 -0.407 0.000 1.099 51 K HN 0.244 nan 8.250 nan 0.000 0.448 52 F N 2.106 121.873 119.950 -0.306 0.000 2.411 52 F HA 0.393 4.965 4.527 0.074 0.000 0.352 52 F C 0.342 175.978 175.800 -0.274 0.000 1.123 52 F CA -0.350 57.523 58.000 -0.212 0.000 1.044 52 F CB 2.067 40.986 39.000 -0.135 0.000 1.135 52 F HN 0.406 nan 8.300 nan 0.000 0.461 53 S N 0.543 116.169 115.700 -0.123 0.000 2.537 53 S HA 0.416 4.930 4.470 0.073 0.000 0.271 53 S C 0.156 174.651 174.600 -0.175 0.000 1.148 53 S CA -0.300 57.813 58.200 -0.146 0.000 0.868 53 S CB 1.309 64.436 63.200 -0.122 0.000 1.115 53 S HN 0.715 nan 8.310 nan 0.000 0.461 54 T N 0.288 114.734 114.554 -0.179 0.000 3.092 54 T HA 0.632 5.025 4.350 0.073 0.000 0.258 54 T C 1.027 175.673 174.700 -0.090 0.000 1.031 54 T CA 0.600 62.593 62.100 -0.179 0.000 0.925 54 T CB -0.110 68.629 68.868 -0.215 0.000 1.036 54 T HN 1.630 nan 8.240 nan 0.000 0.544 55 G N -0.348 108.411 108.800 -0.068 0.000 2.270 55 G HA2 0.463 4.467 3.960 0.073 0.000 0.268 55 G HA3 0.463 4.467 3.960 0.073 0.000 0.268 55 G C 0.078 174.966 174.900 -0.021 0.000 1.312 55 G CA -0.183 44.895 45.100 -0.037 0.000 1.050 55 G HN 1.601 nan 8.290 nan 0.000 0.474 56 G N -1.414 107.378 108.800 -0.013 0.000 2.741 56 G HA2 0.366 4.370 3.960 0.073 0.000 0.222 56 G HA3 0.366 4.370 3.960 0.073 0.000 0.222 56 G C 0.146 175.045 174.900 -0.002 0.000 1.364 56 G CA 0.900 45.996 45.100 -0.007 0.000 0.866 56 G HN 2.241 nan 8.290 nan 0.000 0.555 57 S N -0.398 115.299 115.700 -0.005 0.000 2.707 57 S HA 0.534 5.047 4.470 0.073 0.000 0.303 57 S C 0.348 174.932 174.600 -0.027 0.000 1.132 57 S CA 0.717 58.910 58.200 -0.011 0.000 1.046 57 S CB 0.757 63.947 63.200 -0.017 0.000 1.004 57 S HN 2.015 nan 8.310 nan 0.000 0.483 58 N N 2.723 121.399 118.700 -0.039 0.000 2.686 58 N HA -0.173 4.610 4.740 0.073 0.000 0.261 58 N C -0.312 175.176 175.510 -0.036 0.000 1.001 58 N CA 0.695 53.680 53.050 -0.108 0.000 0.764 58 N CB -0.822 37.528 38.487 -0.228 0.000 0.898 58 N HN 0.666 nan 8.380 nan 0.000 0.544 59 R N 0.534 121.057 120.500 0.037 0.000 2.738 59 R HA 0.233 4.617 4.340 0.073 0.000 0.268 59 R C -1.995 174.358 176.300 0.088 0.000 1.062 59 R CA -1.200 54.928 56.100 0.047 0.000 1.158 59 R CB 0.193 30.519 30.300 0.042 0.000 1.046 59 R HN 0.188 nan 8.270 nan 0.000 0.493 60 P HA 0.011 nan 4.420 nan 0.000 0.266 60 P C -1.285 176.056 177.300 0.069 0.000 1.195 60 P CA 0.334 63.479 63.100 0.074 0.000 0.768 60 P CB 0.897 32.638 31.700 0.069 0.000 0.838 61 A N 3.032 125.848 122.820 -0.007 0.000 2.485 61 A HA 0.796 5.160 4.320 0.073 0.000 0.292 61 A C -1.027 176.713 177.584 0.259 0.000 1.147 61 A CA -0.736 51.311 52.037 0.017 0.000 0.750 61 A CB 1.026 19.768 19.000 -0.429 0.000 1.331 61 A HN 0.419 nan 8.150 nan 0.000 0.419 62 I N 1.106 121.940 120.570 0.440 0.000 2.406 62 I HA 0.296 4.509 4.170 0.073 0.000 0.290 62 I C -0.707 175.867 176.117 0.763 0.000 0.999 62 I CA -0.207 61.424 61.300 0.550 0.000 1.124 62 I CB 1.486 39.681 38.000 0.325 0.000 1.289 62 I HN 0.751 nan 8.210 nan 0.000 0.441 63 W N 8.527 130.151 121.300 0.540 0.000 2.433 63 W HA 0.689 5.391 4.660 0.070 0.000 0.315 63 W C -1.755 174.820 176.519 0.094 0.000 1.087 63 W CA -0.689 56.804 57.345 0.247 0.000 1.205 63 W CB 1.273 30.561 29.460 -0.287 0.000 1.288 63 W HN 0.317 nan 8.180 nan 0.000 0.504 64 I N 5.563 125.722 120.570 -0.686 0.000 2.512 64 I HA 0.134 4.348 4.170 0.073 0.000 0.287 64 I C -1.047 174.675 176.117 -0.658 0.000 1.069 64 I CA -0.590 60.475 61.300 -0.392 0.000 1.056 64 I CB 2.094 40.119 38.000 0.043 0.000 1.229 64 I HN 0.346 nan 8.210 nan 0.000 0.429 65 D N 6.549 126.754 120.400 -0.325 0.000 2.481 65 D HA 0.789 5.473 4.640 0.073 0.000 0.244 65 D C -1.072 175.229 176.300 0.002 0.000 1.057 65 D CA -0.507 53.427 54.000 -0.109 0.000 0.848 65 D CB 2.091 43.044 40.800 0.254 0.000 1.388 65 D HN 0.228 nan 8.370 nan 0.000 0.475 66 L N 0.654 121.867 121.223 -0.015 0.000 2.350 66 L HA 0.753 5.136 4.340 0.073 0.000 0.260 66 L C 1.181 178.025 176.870 -0.044 0.000 1.015 66 L CA -0.667 54.148 54.840 -0.042 0.000 0.821 66 L CB 2.107 44.124 42.059 -0.070 0.000 1.370 66 L HN 0.827 nan 8.230 nan 0.000 0.416 67 G N 0.555 109.318 108.800 -0.062 0.000 2.153 67 G HA2 -0.307 3.697 3.960 0.073 0.000 0.252 67 G HA3 -0.307 3.697 3.960 0.073 0.000 0.252 67 G C 0.839 175.746 174.900 0.013 0.000 0.994 67 G CA 0.769 45.855 45.100 -0.023 0.000 0.698 67 G HN 0.702 nan 8.290 nan 0.000 0.521 68 I N -0.369 120.163 120.570 -0.064 0.000 2.361 68 I HA -0.017 4.197 4.170 0.073 0.000 0.251 68 I C 1.200 177.324 176.117 0.013 0.000 1.133 68 I CA 0.980 62.272 61.300 -0.014 0.000 1.413 68 I CB 0.081 38.072 38.000 -0.014 0.000 1.073 68 I HN 0.444 nan 8.210 nan 0.000 0.424 69 H N -0.287 118.841 119.070 0.096 0.000 2.690 69 H HA 0.132 4.731 4.556 0.072 0.000 0.289 69 H C 1.535 176.948 175.328 0.142 0.000 1.089 69 H CA -0.023 56.092 56.048 0.111 0.000 1.299 69 H CB 1.021 30.858 29.762 0.125 0.000 1.405 69 H HN 0.197 nan 8.280 nan 0.000 0.463 70 S N 3.616 119.511 115.700 0.326 0.000 2.387 70 S HA -0.292 4.222 4.470 0.073 0.000 0.230 70 S C 1.937 176.837 174.600 0.501 0.000 1.035 70 S CA 1.283 59.745 58.200 0.437 0.000 1.014 70 S CB -0.140 63.379 63.200 0.531 0.000 0.836 70 S HN 0.757 nan 8.310 nan 0.000 0.466 71 R N 1.657 122.298 120.500 0.234 0.000 2.316 71 R HA 0.137 4.521 4.340 0.073 0.000 0.202 71 R C 0.274 176.623 176.300 0.081 0.000 1.029 71 R CA 0.820 56.929 56.100 0.015 0.000 1.018 71 R CB -0.579 29.535 30.300 -0.310 0.000 0.888 71 R HN 0.437 nan 8.270 nan 0.000 0.471 72 E N 1.053 121.416 120.200 0.272 0.000 2.346 72 E HA -0.032 4.361 4.350 0.073 0.000 0.317 72 E C -0.256 176.618 176.600 0.457 0.000 1.404 72 E CA -0.509 56.129 56.400 0.396 0.000 1.534 72 E CB -0.045 29.888 29.700 0.388 0.000 1.309 72 E HN 0.352 nan 8.360 nan 0.000 0.499 73 W N 0.510 121.901 121.300 0.151 0.000 2.313 73 W HA -0.213 4.494 4.660 0.078 0.000 0.293 73 W C 1.839 178.505 176.519 0.246 0.000 1.216 73 W CA 0.344 57.764 57.345 0.126 0.000 1.223 73 W CB -0.542 28.781 29.460 -0.228 0.000 1.138 73 W HN 0.428 nan 8.180 nan 0.000 0.535 74 I N 1.092 121.947 120.570 0.475 0.000 2.423 74 I HA -0.284 3.930 4.170 0.073 0.000 0.254 74 I C 2.550 178.807 176.117 0.234 0.000 1.151 74 I CA 2.400 63.943 61.300 0.405 0.000 1.421 74 I CB -0.913 37.270 38.000 0.305 0.000 1.079 74 I HN 0.048 nan 8.210 nan 0.000 0.431 75 T N -2.143 112.533 114.554 0.203 0.000 2.770 75 T HA -0.191 4.203 4.350 0.073 0.000 0.263 75 T C 1.827 176.524 174.700 -0.006 0.000 1.039 75 T CA 1.356 63.497 62.100 0.068 0.000 1.142 75 T CB -0.568 68.341 68.868 0.068 0.000 0.868 75 T HN 0.369 nan 8.240 nan 0.000 0.435 76 Q N 1.553 121.358 119.800 0.008 0.000 2.124 76 Q HA 0.233 4.617 4.340 0.073 0.000 0.202 76 Q C 2.680 178.666 176.000 -0.024 0.000 0.977 76 Q CA 1.655 57.400 55.803 -0.098 0.000 0.850 76 Q CB -0.771 27.773 28.738 -0.324 0.000 0.901 76 Q HN 0.746 nan 8.270 nan 0.000 0.429 77 A N -0.078 122.801 122.820 0.098 0.000 1.902 77 A HA -0.188 4.176 4.320 0.073 0.000 0.217 77 A C 2.236 179.841 177.584 0.035 0.000 1.181 77 A CA 1.879 53.988 52.037 0.120 0.000 0.623 77 A CB -0.920 18.193 19.000 0.188 0.000 0.818 77 A HN 0.361 nan 8.150 nan 0.000 0.443 78 T N -0.287 114.227 114.554 -0.067 0.000 2.788 78 T HA -0.026 4.368 4.350 0.073 0.000 0.268 78 T C 1.943 176.399 174.700 -0.407 0.000 1.044 78 T CA 1.378 63.317 62.100 -0.269 0.000 1.139 78 T CB -0.544 68.084 68.868 -0.399 0.000 0.867 78 T HN 0.589 nan 8.240 nan 0.000 0.454 79 G N 0.927 109.547 108.800 -0.299 0.000 2.418 79 G HA2 -0.168 3.835 3.960 0.073 0.000 0.217 79 G HA3 -0.168 3.835 3.960 0.073 0.000 0.217 79 G C 1.699 176.537 174.900 -0.104 0.000 1.158 79 G CA 0.776 45.747 45.100 -0.214 0.000 0.771 79 G HN 0.424 nan 8.290 nan 0.000 0.545 80 V N -0.551 119.293 119.914 -0.118 0.000 2.343 80 V HA -0.141 4.023 4.120 0.073 0.000 0.247 80 V C 2.241 178.282 176.094 -0.087 0.000 1.051 80 V CA 1.846 63.977 62.300 -0.282 0.000 1.036 80 V CB -0.525 31.016 31.823 -0.471 0.000 0.654 80 V HN 0.628 nan 8.190 nan 0.000 0.451 81 W N -0.108 121.123 121.300 -0.115 0.000 2.358 81 W HA -0.199 4.503 4.660 0.071 0.000 0.303 81 W C 2.241 178.627 176.519 -0.222 0.000 1.208 81 W CA 1.526 58.791 57.345 -0.132 0.000 1.274 81 W CB -0.298 29.108 29.460 -0.089 0.000 1.138 81 W HN 0.217 nan 8.180 nan 0.000 0.515 82 F N 0.726 120.563 119.950 -0.189 0.000 2.095 82 F HA -0.199 4.372 4.527 0.073 0.000 0.298 82 F C 2.549 177.541 175.800 -1.347 0.000 1.104 82 F CA 1.512 59.050 58.000 -0.771 0.000 1.232 82 F CB -1.730 36.929 39.000 -0.568 0.000 0.987 82 F HN 0.002 nan 8.300 nan 0.000 0.475 83 A N -0.308 122.187 122.820 -0.541 0.000 1.908 83 A HA -0.277 4.087 4.320 0.073 0.000 0.218 83 A C 2.245 179.656 177.584 -0.289 0.000 1.181 83 A CA 2.232 54.085 52.037 -0.307 0.000 0.627 83 A CB -0.700 18.465 19.000 0.275 0.000 0.818 83 A HN 0.249 nan 8.150 nan 0.000 0.445 84 K N 0.240 120.489 120.400 -0.251 0.000 2.057 84 K HA -0.138 4.226 4.320 0.073 0.000 0.206 84 K C 1.977 178.205 176.600 -0.620 0.000 1.050 84 K CA 2.015 58.117 56.287 -0.307 0.000 0.935 84 K CB -0.279 32.018 32.500 -0.338 0.000 0.715 84 K HN 0.288 nan 8.250 nan 0.000 0.439 85 K N -0.165 119.627 120.400 -1.013 0.000 2.063 85 K HA -0.105 4.259 4.320 0.073 0.000 0.208 85 K C 1.785 177.857 176.600 -0.879 0.000 1.048 85 K CA 1.577 57.160 56.287 -1.174 0.000 0.928 85 K CB -0.506 30.943 32.500 -1.753 0.000 0.713 85 K HN 0.106 nan 8.250 nan 0.000 0.442 86 F N 1.028 120.431 119.950 -0.911 0.000 2.126 86 F HA -0.174 4.397 4.527 0.073 0.000 0.299 86 F C 2.534 178.169 175.800 -0.276 0.000 1.096 86 F CA 1.751 59.300 58.000 -0.752 0.000 1.255 86 F CB -1.765 36.737 39.000 -0.831 0.000 0.997 86 F HN 0.305 nan 8.300 nan 0.000 0.479 87 T N -2.476 112.005 114.554 -0.123 0.000 2.915 87 T HA -0.121 4.273 4.350 0.073 0.000 0.269 87 T C 1.654 176.249 174.700 -0.175 0.000 1.071 87 T CA 1.404 63.368 62.100 -0.226 0.000 1.132 87 T CB -0.372 68.077 68.868 -0.699 0.000 0.878 87 T HN 0.364 nan 8.240 nan 0.000 0.479 88 E N 0.828 120.900 120.200 -0.213 0.000 2.086 88 E HA -0.045 4.349 4.350 0.073 0.000 0.190 88 E C 1.727 178.280 176.600 -0.079 0.000 0.975 88 E CA 1.026 57.331 56.400 -0.159 0.000 0.813 88 E CB 0.003 29.545 29.700 -0.263 0.000 0.768 88 E HN 0.443 nan 8.360 nan 0.000 0.457 89 D N -0.388 119.953 120.400 -0.099 0.000 2.289 89 D HA -0.072 4.612 4.640 0.073 0.000 0.207 89 D C -0.103 176.356 176.300 0.266 0.000 0.966 89 D CA 0.316 54.329 54.000 0.022 0.000 0.868 89 D CB -0.030 40.682 40.800 -0.147 0.000 0.943 89 D HN 0.078 nan 8.370 nan 0.000 0.514 90 Y N 0.607 121.058 120.300 0.252 0.000 2.569 90 Y HA 0.323 4.917 4.550 0.074 0.000 0.332 90 Y C 1.493 177.453 175.900 0.100 0.000 1.120 90 Y CA 0.841 59.075 58.100 0.224 0.000 1.416 90 Y CB 0.356 38.915 38.460 0.165 0.000 1.210 90 Y HN 0.166 nan 8.280 nan 0.000 0.528 91 G N 4.228 112.651 108.800 -0.629 0.000 2.175 91 G HA2 -0.257 3.746 3.960 0.073 0.000 0.244 91 G HA3 -0.257 3.746 3.960 0.073 0.000 0.244 91 G C 0.780 175.576 174.900 -0.173 0.000 0.982 91 G CA 0.515 45.347 45.100 -0.447 0.000 0.641 91 G HN 0.530 nan 8.290 nan 0.000 0.527 92 Q N -0.088 119.662 119.800 -0.082 0.000 2.499 92 Q HA 0.213 4.597 4.340 0.073 0.000 0.213 92 Q C 0.550 176.550 176.000 -0.001 0.000 0.929 92 Q CA 1.028 56.814 55.803 -0.027 0.000 0.904 92 Q CB 0.036 28.771 28.738 -0.004 0.000 1.052 92 Q HN 0.549 nan 8.270 nan 0.000 0.589 93 D N 1.887 122.316 120.400 0.048 0.000 2.359 93 D HA 0.161 4.845 4.640 0.073 0.000 0.230 93 D C -1.856 174.486 176.300 0.070 0.000 1.118 93 D CA -2.005 52.047 54.000 0.088 0.000 0.844 93 D CB 1.720 42.621 40.800 0.169 0.000 1.059 93 D HN -0.173 nan 8.370 nan 0.000 0.493 94 P HA -0.163 nan 4.420 nan 0.000 0.216 94 P C 1.270 178.576 177.300 0.011 0.000 1.150 94 P CA 0.744 63.842 63.100 -0.004 0.000 0.837 94 P CB 0.228 31.921 31.700 -0.010 0.000 0.786 95 S N -1.864 113.863 115.700 0.046 0.000 2.355 95 S HA -0.141 4.372 4.470 0.073 0.000 0.222 95 S C 1.782 176.432 174.600 0.083 0.000 1.031 95 S CA 0.697 58.924 58.200 0.044 0.000 0.993 95 S CB -1.059 62.162 63.200 0.033 0.000 0.859 95 S HN -0.024 nan 8.310 nan 0.000 0.453 96 F N 2.445 122.411 119.950 0.027 0.000 2.134 96 F HA -0.047 4.523 4.527 0.072 0.000 0.299 96 F C 2.366 178.213 175.800 0.079 0.000 1.097 96 F CA 2.001 60.047 58.000 0.077 0.000 1.264 96 F CB -1.051 38.061 39.000 0.187 0.000 1.001 96 F HN 0.190 nan 8.300 nan 0.000 0.479 97 T N 0.543 115.083 114.554 -0.023 0.000 2.720 97 T HA -0.189 4.204 4.350 0.073 0.000 0.268 97 T C 2.253 176.893 174.700 -0.101 0.000 1.037 97 T CA 1.438 63.453 62.100 -0.140 0.000 1.144 97 T CB -0.882 67.832 68.868 -0.257 0.000 0.864 97 T HN 0.355 nan 8.240 nan 0.000 0.444 98 A N 1.022 123.790 122.820 -0.087 0.000 1.908 98 A HA -0.051 4.313 4.320 0.073 0.000 0.218 98 A C 2.277 179.800 177.584 -0.101 0.000 1.181 98 A CA 1.288 53.283 52.037 -0.070 0.000 0.627 98 A CB -0.792 18.177 19.000 -0.052 0.000 0.818 98 A HN 0.524 nan 8.150 nan 0.000 0.445 99 I N -1.190 119.282 120.570 -0.164 0.000 2.142 99 I HA -0.223 3.991 4.170 0.073 0.000 0.240 99 I C 2.273 178.237 176.117 -0.254 0.000 1.078 99 I CA 1.057 62.238 61.300 -0.199 0.000 1.343 99 I CB -0.253 37.621 38.000 -0.210 0.000 1.046 99 I HN 0.275 nan 8.210 nan 0.000 0.405 100 L N 0.383 121.358 121.223 -0.413 0.000 2.275 100 L HA -0.178 4.206 4.340 0.073 0.000 0.215 100 L C 1.677 178.451 176.870 -0.161 0.000 1.119 100 L CA 1.751 56.383 54.840 -0.347 0.000 0.790 100 L CB -0.826 40.918 42.059 -0.525 0.000 0.919 100 L HN 0.195 nan 8.230 nan 0.000 0.443 101 D N -1.782 118.590 120.400 -0.046 0.000 2.312 101 D HA -0.026 4.658 4.640 0.073 0.000 0.211 101 D C 1.801 178.083 176.300 -0.031 0.000 0.964 101 D CA 0.809 54.812 54.000 0.005 0.000 0.877 101 D CB 0.464 41.290 40.800 0.044 0.000 0.924 101 D HN 0.252 nan 8.370 nan 0.000 0.515 102 S N -1.280 114.389 115.700 -0.052 0.000 2.649 102 S HA 0.279 4.793 4.470 0.073 0.000 0.246 102 S C 0.605 175.187 174.600 -0.031 0.000 1.057 102 S CA -0.229 57.950 58.200 -0.036 0.000 1.051 102 S CB 1.423 64.604 63.200 -0.032 0.000 1.018 102 S HN 0.056 nan 8.310 nan 0.000 0.569 103 M N 1.263 120.831 119.600 -0.053 0.000 2.593 103 M HA 0.468 4.991 4.480 0.073 0.000 0.290 103 M C -1.838 174.435 176.300 -0.044 0.000 1.244 103 M CA -0.762 54.524 55.300 -0.023 0.000 0.857 103 M CB 1.944 34.537 32.600 -0.012 0.000 1.738 103 M HN -0.145 nan 8.290 nan 0.000 0.461 104 D N 1.643 122.055 120.400 0.020 0.000 2.181 104 D HA 0.663 5.347 4.640 0.073 0.000 0.248 104 D C -0.914 175.410 176.300 0.039 0.000 1.020 104 D CA -0.113 53.881 54.000 -0.011 0.000 0.891 104 D CB 1.806 42.632 40.800 0.043 0.000 1.187 104 D HN 0.387 nan 8.370 nan 0.000 0.443 105 I N 1.263 121.801 120.570 -0.054 0.000 2.465 105 I HA 0.319 4.533 4.170 0.073 0.000 0.291 105 I C -0.812 175.343 176.117 0.063 0.000 1.014 105 I CA -0.775 60.574 61.300 0.080 0.000 1.093 105 I CB 1.237 39.166 38.000 -0.119 0.000 1.267 105 I HN 0.068 nan 8.210 nan 0.000 0.431 106 F N 6.657 126.807 119.950 0.332 0.000 2.426 106 F HA 0.489 5.058 4.527 0.070 0.000 0.348 106 F C -0.378 175.414 175.800 -0.013 0.000 1.124 106 F CA -0.662 57.505 58.000 0.279 0.000 1.008 106 F CB 1.608 40.939 39.000 0.553 0.000 1.139 106 F HN 0.213 nan 8.300 nan 0.000 0.452 107 L N 4.043 125.368 121.223 0.170 0.000 2.325 107 L HA 0.446 4.830 4.340 0.073 0.000 0.281 107 L C -0.556 176.274 176.870 -0.067 0.000 1.004 107 L CA -0.298 54.576 54.840 0.056 0.000 0.823 107 L CB 1.483 43.771 42.059 0.382 0.000 1.236 107 L HN 0.622 nan 8.230 nan 0.000 0.415 108 E N 4.862 124.908 120.200 -0.257 0.000 2.121 108 E HA 0.248 4.641 4.350 0.073 0.000 0.255 108 E C 0.512 177.099 176.600 -0.023 0.000 0.906 108 E CA -0.189 56.151 56.400 -0.101 0.000 0.745 108 E CB 0.719 30.361 29.700 -0.097 0.000 1.155 108 E HN 0.799 nan 8.360 nan 0.000 0.424 109 I N 2.891 123.480 120.570 0.033 0.000 2.252 109 I HA -0.111 4.103 4.170 0.073 0.000 0.245 109 I C 0.459 176.558 176.117 -0.029 0.000 1.102 109 I CA 0.700 62.006 61.300 0.009 0.000 1.385 109 I CB 0.338 38.364 38.000 0.042 0.000 1.064 109 I HN 0.299 nan 8.210 nan 0.000 0.414 110 V N 1.060 120.997 119.914 0.039 0.000 2.276 110 V HA 0.125 4.289 4.120 0.073 0.000 0.268 110 V C 0.819 176.965 176.094 0.088 0.000 1.032 110 V CA -0.154 62.139 62.300 -0.012 0.000 0.810 110 V CB 0.708 32.530 31.823 -0.001 0.000 1.060 110 V HN 0.180 nan 8.190 nan 0.000 0.446 111 T N 1.371 115.975 114.554 0.083 0.000 2.951 111 T HA -0.079 4.314 4.350 0.073 0.000 0.268 111 T C 0.979 175.771 174.700 0.152 0.000 1.073 111 T CA 1.320 63.507 62.100 0.146 0.000 1.134 111 T CB -0.132 68.841 68.868 0.174 0.000 0.884 111 T HN 0.662 nan 8.240 nan 0.000 0.479 112 N N 1.093 119.881 118.700 0.148 0.000 2.841 112 N HA 0.152 4.936 4.740 0.073 0.000 0.257 112 N C -2.302 173.347 175.510 0.232 0.000 1.396 112 N CA -1.955 51.208 53.050 0.190 0.000 0.823 112 N CB 1.485 40.099 38.487 0.210 0.000 1.162 112 N HN -0.032 nan 8.380 nan 0.000 0.503 113 P HA -0.089 nan 4.420 nan 0.000 0.217 113 P C 0.378 177.836 177.300 0.263 0.000 1.150 113 P CA 1.132 64.376 63.100 0.240 0.000 0.832 113 P CB 0.403 32.227 31.700 0.208 0.000 0.787 114 D N -0.197 120.340 120.400 0.228 0.000 2.117 114 D HA -0.077 4.607 4.640 0.073 0.000 0.198 114 D C 2.343 178.797 176.300 0.256 0.000 0.982 114 D CA 1.659 55.782 54.000 0.206 0.000 0.828 114 D CB -1.187 39.717 40.800 0.173 0.000 0.967 114 D HN 0.182 nan 8.370 nan 0.000 0.464 115 G N 0.080 109.080 108.800 0.333 0.000 2.422 115 G HA2 -0.265 3.739 3.960 0.073 0.000 0.218 115 G HA3 -0.265 3.739 3.960 0.073 0.000 0.218 115 G C 1.454 176.676 174.900 0.536 0.000 1.146 115 G CA 0.169 45.561 45.100 0.486 0.000 0.769 115 G HN 0.178 nan 8.290 nan 0.000 0.547 116 F N 2.510 122.647 119.950 0.311 0.000 2.102 116 F HA 0.027 4.593 4.527 0.064 0.000 0.298 116 F C 2.803 178.808 175.800 0.343 0.000 1.105 116 F CA 1.119 59.307 58.000 0.312 0.000 1.239 116 F CB -0.482 38.635 39.000 0.194 0.000 0.991 116 F HN 0.226 nan 8.300 nan 0.000 0.474 117 A N -0.443 122.530 122.820 0.254 0.000 1.940 117 A HA -0.251 4.113 4.320 0.073 0.000 0.219 117 A C 2.181 179.855 177.584 0.150 0.000 1.176 117 A CA 1.669 53.774 52.037 0.112 0.000 0.631 117 A CB -1.620 17.445 19.000 0.108 0.000 0.814 117 A HN 0.480 nan 8.150 nan 0.000 0.446 118 F N 1.783 121.758 119.950 0.042 0.000 2.186 118 F HA -0.159 4.408 4.527 0.067 0.000 0.299 118 F C 2.746 178.559 175.800 0.022 0.000 1.090 118 F CA 2.182 60.160 58.000 -0.036 0.000 1.307 118 F CB -0.427 38.446 39.000 -0.212 0.000 1.019 118 F HN 0.367 nan 8.300 nan 0.000 0.489 119 T N -3.295 111.385 114.554 0.210 0.000 2.915 119 T HA -0.198 4.196 4.350 0.073 0.000 0.269 119 T C 1.915 176.607 174.700 -0.012 0.000 1.071 119 T CA 1.646 63.824 62.100 0.129 0.000 1.132 119 T CB -0.683 68.383 68.868 0.330 0.000 0.878 119 T HN 0.408 nan 8.240 nan 0.000 0.479 120 H N 0.055 119.133 119.070 0.014 0.000 2.448 120 H HA 0.243 4.846 4.556 0.079 0.000 0.292 120 H C 2.623 177.894 175.328 -0.094 0.000 1.035 120 H CA 1.231 57.266 56.048 -0.022 0.000 1.349 120 H CB 0.108 29.761 29.762 -0.182 0.000 1.425 120 H HN 0.467 nan 8.280 nan 0.000 0.539 121 S N -0.422 115.246 115.700 -0.054 0.000 2.387 121 S HA -0.037 4.477 4.470 0.073 0.000 0.221 121 S C 1.707 176.139 174.600 -0.279 0.000 1.041 121 S CA 0.792 58.905 58.200 -0.145 0.000 0.959 121 S CB 0.396 63.508 63.200 -0.147 0.000 0.843 121 S HN 0.326 nan 8.310 nan 0.000 0.488 122 Q N -0.329 119.138 119.800 -0.555 0.000 2.459 122 Q HA 0.348 4.731 4.340 0.073 0.000 0.260 122 Q C -0.322 175.369 176.000 -0.516 0.000 0.828 122 Q CA 0.211 55.628 55.803 -0.643 0.000 0.987 122 Q CB 0.184 28.189 28.738 -1.221 0.000 1.216 122 Q HN 0.444 nan 8.270 nan 0.000 0.558 123 N N 0.662 119.039 118.700 -0.537 0.000 2.571 123 N HA 0.131 4.915 4.740 0.073 0.000 0.286 123 N C 0.021 175.509 175.510 -0.037 0.000 1.138 123 N CA -0.000 52.958 53.050 -0.153 0.000 0.859 123 N CB 1.478 40.011 38.487 0.076 0.000 1.414 123 N HN -0.182 nan 8.380 nan 0.000 0.529 124 R N 3.210 123.637 120.500 -0.121 0.000 2.159 124 R HA 0.119 4.502 4.340 0.073 0.000 0.237 124 R C 0.642 176.824 176.300 -0.197 0.000 1.131 124 R CA 1.583 57.543 56.100 -0.234 0.000 0.982 124 R CB -0.283 29.811 30.300 -0.344 0.000 0.868 124 R HN 0.713 nan 8.270 nan 0.000 0.453 125 L N -0.225 120.957 121.223 -0.068 0.000 2.653 125 L HA 0.173 4.557 4.340 0.073 0.000 0.231 125 L C 0.370 177.235 176.870 -0.009 0.000 1.153 125 L CA -0.684 54.103 54.840 -0.088 0.000 0.933 125 L CB -0.173 41.845 42.059 -0.069 0.000 1.175 125 L HN 0.231 nan 8.230 nan 0.000 0.473 126 W N 3.089 124.390 121.300 0.000 0.000 2.264 126 W HA -0.000 4.705 4.660 0.076 0.000 0.331 126 W C 1.000 177.538 176.519 0.031 0.000 1.364 126 W CA 0.219 57.617 57.345 0.087 0.000 1.253 126 W CB 0.694 30.347 29.460 0.321 0.000 1.215 126 W HN 0.320 nan 8.180 nan 0.000 0.561 127 R N 2.921 123.053 120.500 -0.614 0.000 2.369 127 R HA 0.190 4.574 4.340 0.073 0.000 0.210 127 R C 0.171 176.327 176.300 -0.239 0.000 0.881 127 R CA -0.221 55.686 56.100 -0.321 0.000 1.031 127 R CB 0.236 30.297 30.300 -0.400 0.000 1.184 127 R HN 0.227 nan 8.270 nan 0.000 0.581 128 K N 1.733 121.747 120.400 -0.642 0.000 2.318 128 K HA 0.149 4.513 4.320 0.073 0.000 0.243 128 K C 0.356 177.112 176.600 0.261 0.000 1.047 128 K CA 0.184 56.371 56.287 -0.165 0.000 0.937 128 K CB 0.666 33.000 32.500 -0.277 0.000 1.225 128 K HN 0.110 nan 8.250 nan 0.000 0.506 129 T N -0.991 113.705 114.554 0.237 0.000 2.753 129 T HA 0.187 4.580 4.350 0.073 0.000 0.309 129 T C 0.782 175.651 174.700 0.283 0.000 1.043 129 T CA -0.470 61.773 62.100 0.237 0.000 0.964 129 T CB 0.462 69.392 68.868 0.102 0.000 1.206 129 T HN 0.344 nan 8.240 nan 0.000 0.528 130 R N 0.538 121.082 120.500 0.073 0.000 2.662 130 R HA 0.263 4.647 4.340 0.073 0.000 0.396 130 R C 0.435 176.537 176.300 -0.331 0.000 1.096 130 R CA -0.249 55.793 56.100 -0.097 0.000 1.081 130 R CB -0.192 30.028 30.300 -0.133 0.000 1.382 130 R HN 0.852 nan 8.270 nan 0.000 0.580 131 S N -0.540 114.848 115.700 -0.521 0.000 2.572 131 S HA 0.270 4.784 4.470 0.073 0.000 0.279 131 S C 0.563 174.818 174.600 -0.574 0.000 1.341 131 S CA -0.527 56.988 58.200 -1.141 0.000 1.043 131 S CB 1.818 64.574 63.200 -0.741 0.000 0.887 131 S HN -0.075 nan 8.310 nan 0.000 0.516 132 V N 3.332 122.925 119.914 -0.535 0.000 2.383 132 V HA 0.306 4.469 4.120 0.073 0.000 0.275 132 V C 0.414 176.478 176.094 -0.051 0.000 1.036 132 V CA -0.532 61.688 62.300 -0.134 0.000 0.889 132 V CB 1.288 33.127 31.823 0.027 0.000 0.985 132 V HN 1.078 nan 8.190 nan 0.000 0.459 133 T N 3.927 118.465 114.554 -0.027 0.000 2.832 133 T HA 0.147 4.541 4.350 0.073 0.000 0.296 133 T C 1.434 176.142 174.700 0.013 0.000 0.968 133 T CA 0.273 62.377 62.100 0.007 0.000 1.107 133 T CB 1.368 70.230 68.868 -0.011 0.000 0.916 133 T HN 0.965 nan 8.240 nan 0.000 0.517 134 S N 3.047 118.767 115.700 0.034 0.000 2.414 134 S HA -0.158 4.356 4.470 0.073 0.000 0.225 134 S C 1.579 176.191 174.600 0.021 0.000 1.041 134 S CA 1.222 59.444 58.200 0.037 0.000 1.114 134 S CB -0.610 62.620 63.200 0.051 0.000 1.064 134 S HN 0.490 nan 8.310 nan 0.000 0.420 135 S N 1.315 117.024 115.700 0.015 0.000 2.596 135 S HA 0.615 5.129 4.470 0.073 0.000 0.248 135 S C -0.201 174.387 174.600 -0.021 0.000 1.162 135 S CA -0.323 57.879 58.200 0.003 0.000 1.185 135 S CB -0.317 62.889 63.200 0.011 0.000 0.833 135 S HN 0.562 nan 8.310 nan 0.000 0.472 136 S N 0.013 115.697 115.700 -0.026 0.000 2.547 136 S HA 0.508 5.022 4.470 0.073 0.000 0.270 136 S C 0.186 174.766 174.600 -0.033 0.000 1.150 136 S CA -0.613 57.558 58.200 -0.049 0.000 0.850 136 S CB 0.880 64.022 63.200 -0.096 0.000 1.118 136 S HN 0.298 nan 8.310 nan 0.000 0.461 137 L N 1.235 122.438 121.223 -0.034 0.000 2.477 137 L HA 0.258 4.641 4.340 0.073 0.000 0.220 137 L C 0.271 177.129 176.870 -0.020 0.000 1.106 137 L CA 0.375 55.203 54.840 -0.021 0.000 0.851 137 L CB 0.249 42.298 42.059 -0.015 0.000 0.994 137 L HN 0.578 nan 8.230 nan 0.000 0.462 138 c N 0.346 118.924 118.600 -0.037 0.000 2.536 138 c HA 0.395 5.009 4.570 0.073 0.000 0.396 138 c C 0.622 174.706 174.090 -0.010 0.000 1.279 138 c CA -0.713 55.603 56.329 -0.020 0.000 2.148 138 c CB 1.362 43.831 42.510 -0.068 0.000 2.584 138 c HN -0.044 nan 8.230 nan 0.000 0.579 139 V N 2.940 122.891 119.914 0.062 0.000 2.667 139 V HA 0.900 5.064 4.120 0.073 0.000 0.308 139 V C 0.532 176.755 176.094 0.215 0.000 1.048 139 V CA 0.611 62.945 62.300 0.058 0.000 0.928 139 V CB 1.123 32.913 31.823 -0.056 0.000 1.004 139 V HN 1.433 nan 8.190 nan 0.000 0.444 140 G N 2.714 111.589 108.800 0.124 0.000 2.758 140 G HA2 0.054 4.058 3.960 0.073 0.000 0.686 140 G HA3 0.054 4.058 3.960 0.073 0.000 0.686 140 G C -1.137 173.879 174.900 0.193 0.000 1.389 140 G CA -0.327 44.879 45.100 0.176 0.000 0.845 140 G HN 0.990 nan 8.290 nan 0.000 0.572 141 V N 0.926 120.913 119.914 0.121 0.000 2.914 141 V HA 0.580 4.743 4.120 0.073 0.000 0.314 141 V C -0.224 175.904 176.094 0.057 0.000 1.084 141 V CA -0.442 61.904 62.300 0.077 0.000 0.963 141 V CB 1.990 33.780 31.823 -0.054 0.000 1.025 141 V HN 0.983 nan 8.190 nan 0.000 0.432 142 D N 2.618 123.051 120.400 0.055 0.000 2.352 142 D HA 0.294 4.977 4.640 0.073 0.000 0.245 142 D C 0.949 177.358 176.300 0.181 0.000 1.224 142 D CA 0.222 54.303 54.000 0.135 0.000 0.879 142 D CB 1.686 42.563 40.800 0.128 0.000 1.057 142 D HN 0.654 nan 8.370 nan 0.000 0.491 143 A N 4.380 127.321 122.820 0.201 0.000 2.125 143 A HA -0.198 4.165 4.320 0.073 0.000 0.219 143 A C 1.755 179.555 177.584 0.359 0.000 1.156 143 A CA 0.771 52.918 52.037 0.184 0.000 0.671 143 A CB -0.271 18.817 19.000 0.147 0.000 0.794 143 A HN 0.545 nan 8.150 nan 0.000 0.459 144 N N -0.625 118.295 118.700 0.366 0.000 2.314 144 N HA 0.096 4.880 4.740 0.073 0.000 0.200 144 N C 0.965 176.697 175.510 0.370 0.000 1.135 144 N CA 0.187 53.478 53.050 0.402 0.000 0.835 144 N CB -0.082 38.558 38.487 0.256 0.000 0.989 144 N HN 0.440 nan 8.380 nan 0.000 0.478 145 R N -1.226 119.482 120.500 0.347 0.000 2.549 145 R HA 0.258 4.642 4.340 0.073 0.000 0.344 145 R C 0.683 177.164 176.300 0.302 0.000 0.979 145 R CA -0.076 56.184 56.100 0.268 0.000 1.140 145 R CB 0.208 30.612 30.300 0.173 0.000 1.377 145 R HN 0.169 nan 8.270 nan 0.000 0.541 146 N N -0.043 118.854 118.700 0.329 0.000 2.280 146 N HA 0.009 4.793 4.740 0.073 0.000 0.192 146 N C -0.556 174.994 175.510 0.067 0.000 1.109 146 N CA -0.041 53.132 53.050 0.204 0.000 0.855 146 N CB 0.429 38.882 38.487 -0.057 0.000 0.974 146 N HN 0.022 nan 8.380 nan 0.000 0.482 147 W N 1.035 122.377 121.300 0.071 0.000 2.215 147 W HA 0.189 4.893 4.660 0.073 0.000 0.342 147 W C 0.597 177.142 176.519 0.043 0.000 1.237 147 W CA -0.522 56.788 57.345 -0.058 0.000 1.283 147 W CB 0.239 29.666 29.460 -0.055 0.000 1.131 147 W HN -0.072 nan 8.180 nan 0.000 0.606 148 D N 1.644 122.160 120.400 0.193 0.000 2.608 148 D HA 0.383 5.067 4.640 0.073 0.000 0.224 148 D C -0.884 175.584 176.300 0.280 0.000 1.123 148 D CA 0.174 54.291 54.000 0.196 0.000 1.030 148 D CB -0.558 40.330 40.800 0.145 0.000 1.093 148 D HN 0.362 nan 8.370 nan 0.000 0.497 149 A N 1.191 124.097 122.820 0.143 0.000 2.768 149 A HA 0.572 4.936 4.320 0.073 0.000 0.298 149 A C 0.908 178.133 177.584 -0.598 0.000 1.159 149 A CA -0.280 51.663 52.037 -0.155 0.000 0.783 149 A CB 0.486 19.559 19.000 0.121 0.000 1.333 149 A HN 0.447 nan 8.150 nan 0.000 0.412 150 G N 0.928 109.194 108.800 -0.890 0.000 2.225 150 G HA2 -0.231 3.773 3.960 0.073 0.000 0.267 150 G HA3 -0.231 3.773 3.960 0.073 0.000 0.267 150 G C 0.139 174.900 174.900 -0.231 0.000 1.024 150 G CA 0.455 45.133 45.100 -0.704 0.000 0.784 150 G HN 1.771 nan 8.290 nan 0.000 0.507 151 F N 0.790 120.606 119.950 -0.224 0.000 2.623 151 F HA 0.363 4.933 4.527 0.073 0.000 0.383 151 F C 1.568 177.237 175.800 -0.218 0.000 1.077 151 F CA 1.562 59.457 58.000 -0.174 0.000 1.268 151 F CB 0.417 39.332 39.000 -0.142 0.000 1.053 151 F HN 1.112 nan 8.300 nan 0.000 0.571 152 G N 3.867 111.910 108.800 -1.262 0.000 2.179 152 G HA2 -0.303 3.701 3.960 0.073 0.000 0.260 152 G HA3 -0.303 3.701 3.960 0.073 0.000 0.260 152 G C 0.573 175.265 174.900 -0.346 0.000 0.977 152 G CA 0.294 44.777 45.100 -1.027 0.000 0.641 152 G HN 0.703 nan 8.290 nan 0.000 0.533 153 K N 0.572 120.838 120.400 -0.223 0.000 2.140 153 K HA 0.637 5.001 4.320 0.073 0.000 0.237 153 K C 1.141 177.725 176.600 -0.026 0.000 1.045 153 K CA -0.162 56.081 56.287 -0.073 0.000 0.896 153 K CB 0.410 32.900 32.500 -0.017 0.000 1.122 153 K HN 0.596 nan 8.250 nan 0.000 0.503 154 A N 0.059 122.883 122.820 0.007 0.000 2.531 154 A HA 0.348 4.711 4.320 0.073 0.000 0.236 154 A C 0.944 178.554 177.584 0.044 0.000 1.062 154 A CA 0.931 52.986 52.037 0.031 0.000 0.760 154 A CB -0.725 18.288 19.000 0.021 0.000 0.995 154 A HN 0.870 nan 8.150 nan 0.000 0.501 155 G N -0.392 108.458 108.800 0.083 0.000 2.145 155 G HA2 0.402 4.406 3.960 0.073 0.000 0.176 155 G HA3 0.402 4.406 3.960 0.073 0.000 0.176 155 G C 0.049 175.006 174.900 0.095 0.000 1.013 155 G CA 0.336 45.507 45.100 0.118 0.000 0.689 155 G HN 2.497 nan 8.290 nan 0.000 0.506 156 A N -1.196 121.674 122.820 0.083 0.000 2.604 156 A HA 0.930 5.294 4.320 0.073 0.000 0.295 156 A C -0.279 177.345 177.584 0.066 0.000 1.067 156 A CA 0.473 52.561 52.037 0.085 0.000 0.683 156 A CB 1.303 20.372 19.000 0.115 0.000 1.281 156 A HN 1.710 nan 8.150 nan 0.000 0.407 157 S N -0.155 115.536 115.700 -0.015 0.000 2.509 157 S HA 0.527 5.040 4.470 0.073 0.000 0.297 157 S C 1.014 175.443 174.600 -0.285 0.000 1.118 157 S CA 0.257 58.416 58.200 -0.068 0.000 1.074 157 S CB 1.040 64.225 63.200 -0.026 0.000 1.038 157 S HN 1.752 nan 8.310 nan 0.000 0.498 158 S N 2.608 118.202 115.700 -0.178 0.000 2.575 158 S HA 0.170 4.684 4.470 0.073 0.000 0.215 158 S C 0.581 175.165 174.600 -0.025 0.000 0.966 158 S CA -0.261 57.839 58.200 -0.166 0.000 0.911 158 S CB -0.047 63.195 63.200 0.070 0.000 0.780 158 S HN 0.564 nan 8.310 nan 0.000 0.514 159 S N 2.445 118.085 115.700 -0.100 0.000 2.452 159 S HA 0.446 4.959 4.470 0.073 0.000 0.284 159 S C -1.875 172.363 174.600 -0.603 0.000 1.171 159 S CA -1.617 56.436 58.200 -0.245 0.000 1.064 159 S CB 1.050 64.162 63.200 -0.147 0.000 0.967 159 S HN 0.028 nan 8.310 nan 0.000 0.484 160 P HA -0.043 nan 4.420 nan 0.000 0.217 160 P C 0.928 177.878 177.300 -0.584 0.000 1.148 160 P CA 1.022 63.313 63.100 -1.347 0.000 0.828 160 P CB -0.007 31.253 31.700 -0.734 0.000 0.783 161 c N -1.794 116.609 118.600 -0.328 0.000 2.522 161 c HA 0.141 4.755 4.570 0.073 0.000 0.271 161 c C 1.572 175.587 174.090 -0.126 0.000 1.425 161 c CA -0.083 56.149 56.329 -0.163 0.000 1.751 161 c CB -1.662 40.782 42.510 -0.110 0.000 1.775 161 c HN 0.223 nan 8.230 nan 0.000 0.557 162 S N 0.943 116.559 115.700 -0.140 0.000 2.572 162 S HA 0.039 4.552 4.470 0.073 0.000 0.279 162 S C 1.209 175.764 174.600 -0.075 0.000 1.341 162 S CA -0.057 58.094 58.200 -0.082 0.000 1.043 162 S CB 0.484 63.653 63.200 -0.052 0.000 0.887 162 S HN 0.413 nan 8.310 nan 0.000 0.516 163 E N 1.984 122.123 120.200 -0.102 0.000 2.347 163 E HA -0.050 4.343 4.350 0.073 0.000 0.196 163 E C 1.388 177.923 176.600 -0.108 0.000 1.008 163 E CA 1.063 57.367 56.400 -0.161 0.000 0.852 163 E CB -0.169 29.422 29.700 -0.182 0.000 0.783 163 E HN 0.826 nan 8.360 nan 0.000 0.505 164 T N -2.105 112.424 114.554 -0.042 0.000 3.248 164 T HA 0.062 4.456 4.350 0.073 0.000 0.271 164 T C 0.254 174.977 174.700 0.039 0.000 1.005 164 T CA -0.686 61.413 62.100 -0.001 0.000 0.902 164 T CB -0.609 68.260 68.868 0.001 0.000 1.102 164 T HN -0.084 nan 8.240 nan 0.000 0.548 165 Y N 4.442 124.673 120.300 -0.116 0.000 2.717 165 Y HA 0.143 4.736 4.550 0.072 0.000 0.330 165 Y C 1.356 177.201 175.900 -0.091 0.000 1.217 165 Y CA -0.776 57.220 58.100 -0.174 0.000 1.506 165 Y CB 0.489 38.862 38.460 -0.145 0.000 1.268 165 Y HN 0.496 nan 8.280 nan 0.000 0.561 166 H N 3.347 122.188 119.070 -0.382 0.000 2.548 166 H HA 0.412 5.011 4.556 0.072 0.000 0.268 166 H C 1.001 176.044 175.328 -0.475 0.000 0.975 166 H CA -0.261 55.566 56.048 -0.368 0.000 1.195 166 H CB -0.418 29.096 29.762 -0.414 0.000 1.397 166 H HN 0.891 nan 8.280 nan 0.000 0.572 167 G N 0.289 108.425 108.800 -1.106 0.000 2.661 167 G HA2 -0.283 3.721 3.960 0.073 0.000 0.685 167 G HA3 -0.283 3.721 3.960 0.073 0.000 0.685 167 G C 0.524 175.370 174.900 -0.090 0.000 1.298 167 G CA -0.141 44.548 45.100 -0.684 0.000 0.855 167 G HN 0.488 nan 8.290 nan 0.000 0.560 168 K N -0.698 119.629 120.400 -0.121 0.000 2.057 168 K HA 0.079 4.443 4.320 0.073 0.000 0.206 168 K C 0.879 177.526 176.600 0.078 0.000 1.050 168 K CA 2.073 58.368 56.287 0.013 0.000 0.935 168 K CB -0.152 32.302 32.500 -0.078 0.000 0.715 168 K HN 1.059 nan 8.250 nan 0.000 0.439 169 Y N -3.406 116.858 120.300 -0.061 0.000 2.656 169 Y HA 0.570 5.164 4.550 0.073 0.000 0.334 169 Y C -1.012 174.309 175.900 -0.964 0.000 1.179 169 Y CA -1.642 56.187 58.100 -0.452 0.000 1.050 169 Y CB 0.573 38.865 38.460 -0.279 0.000 1.308 169 Y HN -0.063 nan 8.280 nan 0.000 0.456 170 A N 1.560 123.569 122.820 -1.353 0.000 2.567 170 A HA 0.222 4.586 4.320 0.073 0.000 0.240 170 A C 0.435 177.772 177.584 -0.411 0.000 1.053 170 A CA 0.687 52.098 52.037 -1.044 0.000 0.755 170 A CB -1.249 17.338 19.000 -0.689 0.000 0.978 170 A HN 1.081 nan 8.150 nan 0.000 0.507 171 N N 0.423 118.875 118.700 -0.414 0.000 2.741 171 N HA -0.270 4.514 4.740 0.073 0.000 0.251 171 N C 1.060 176.424 175.510 -0.243 0.000 1.112 171 N CA 0.785 53.618 53.050 -0.363 0.000 0.750 171 N CB -1.482 36.816 38.487 -0.316 0.000 1.119 171 N HN 0.978 nan 8.380 nan 0.000 0.561 172 S N -0.837 114.636 115.700 -0.378 0.000 2.399 172 S HA -0.122 4.391 4.470 0.073 0.000 0.231 172 S C 0.685 175.135 174.600 -0.251 0.000 1.022 172 S CA 0.752 58.654 58.200 -0.497 0.000 0.983 172 S CB 0.208 62.818 63.200 -0.982 0.000 0.803 172 S HN 0.209 nan 8.310 nan 0.000 0.480 173 E N 1.518 121.576 120.200 -0.237 0.000 2.259 173 E HA 0.213 4.606 4.350 0.073 0.000 0.281 173 E C 0.947 177.470 176.600 -0.129 0.000 1.037 173 E CA -0.160 56.152 56.400 -0.147 0.000 0.854 173 E CB 1.574 31.190 29.700 -0.140 0.000 1.051 173 E HN 0.107 nan 8.360 nan 0.000 0.409 174 V N 3.809 123.701 119.914 -0.036 0.000 2.490 174 V HA -0.289 3.875 4.120 0.073 0.000 0.250 174 V C 1.320 177.385 176.094 -0.048 0.000 1.061 174 V CA 2.024 64.308 62.300 -0.027 0.000 1.064 174 V CB -0.019 31.823 31.823 0.032 0.000 0.670 174 V HN 0.542 nan 8.190 nan 0.000 0.461 175 E N -0.237 119.946 120.200 -0.028 0.000 2.153 175 E HA -0.137 4.257 4.350 0.073 0.000 0.194 175 E C 2.016 178.560 176.600 -0.094 0.000 0.988 175 E CA 1.559 57.953 56.400 -0.010 0.000 0.811 175 E CB -0.244 29.485 29.700 0.049 0.000 0.746 175 E HN 0.571 nan 8.360 nan 0.000 0.466 176 V N 0.390 120.150 119.914 -0.258 0.000 2.426 176 V HA -0.106 4.058 4.120 0.073 0.000 0.242 176 V C 2.077 177.804 176.094 -0.613 0.000 1.036 176 V CA 1.155 63.084 62.300 -0.618 0.000 1.044 176 V CB -0.295 30.966 31.823 -0.936 0.000 0.688 176 V HN 0.081 nan 8.190 nan 0.000 0.462 177 K N 1.146 121.299 120.400 -0.412 0.000 2.152 177 K HA -0.126 4.238 4.320 0.073 0.000 0.206 177 K C 2.258 178.745 176.600 -0.188 0.000 1.048 177 K CA 1.810 57.917 56.287 -0.301 0.000 0.933 177 K CB -0.735 31.655 32.500 -0.183 0.000 0.721 177 K HN 0.410 nan 8.250 nan 0.000 0.447 178 S N 0.326 115.952 115.700 -0.123 0.000 2.383 178 S HA -0.081 4.433 4.470 0.073 0.000 0.229 178 S C 1.878 176.476 174.600 -0.003 0.000 1.030 178 S CA 1.458 59.641 58.200 -0.028 0.000 1.002 178 S CB -0.287 62.914 63.200 0.001 0.000 0.829 178 S HN 0.295 nan 8.310 nan 0.000 0.467 179 I N 0.763 121.287 120.570 -0.075 0.000 2.233 179 I HA -0.107 4.107 4.170 0.073 0.000 0.243 179 I C 2.198 178.244 176.117 -0.118 0.000 1.093 179 I CA 0.685 61.931 61.300 -0.089 0.000 1.380 179 I CB -0.563 37.424 38.000 -0.022 0.000 1.067 179 I HN 0.119 nan 8.210 nan 0.000 0.413 180 V N 1.250 120.994 119.914 -0.283 0.000 2.252 180 V HA -0.349 3.815 4.120 0.073 0.000 0.249 180 V C 2.134 178.236 176.094 0.013 0.000 1.056 180 V CA 2.250 64.383 62.300 -0.277 0.000 1.022 180 V CB -0.700 30.818 31.823 -0.508 0.000 0.641 180 V HN 0.423 nan 8.190 nan 0.000 0.445 181 D N -0.871 119.534 120.400 0.008 0.000 2.117 181 D HA -0.174 4.510 4.640 0.073 0.000 0.197 181 D C 1.874 178.254 176.300 0.133 0.000 0.987 181 D CA 1.323 55.367 54.000 0.074 0.000 0.829 181 D CB -0.361 40.477 40.800 0.063 0.000 0.961 181 D HN 0.471 nan 8.370 nan 0.000 0.460 182 F N 1.367 121.329 119.950 0.021 0.000 2.102 182 F HA -0.198 4.375 4.527 0.078 0.000 0.298 182 F C 2.212 178.077 175.800 0.108 0.000 1.105 182 F CA 1.038 59.077 58.000 0.066 0.000 1.239 182 F CB -0.246 38.785 39.000 0.053 0.000 0.991 182 F HN -0.220 nan 8.300 nan 0.000 0.474 183 V N 0.596 120.551 119.914 0.067 0.000 2.358 183 V HA -0.281 3.883 4.120 0.073 0.000 0.246 183 V C 2.382 178.569 176.094 0.155 0.000 1.047 183 V CA 2.075 64.379 62.300 0.008 0.000 1.035 183 V CB -0.628 31.142 31.823 -0.089 0.000 0.658 183 V HN 0.270 nan 8.190 nan 0.000 0.452 184 K N -0.338 120.164 120.400 0.169 0.000 2.057 184 K HA -0.172 4.192 4.320 0.073 0.000 0.206 184 K C 1.927 178.576 176.600 0.082 0.000 1.050 184 K CA 1.618 57.990 56.287 0.142 0.000 0.935 184 K CB -0.276 32.316 32.500 0.153 0.000 0.715 184 K HN 0.427 nan 8.250 nan 0.000 0.439 185 D N -0.187 120.237 120.400 0.039 0.000 2.117 185 D HA -0.174 4.509 4.640 0.073 0.000 0.197 185 D C 1.858 178.138 176.300 -0.033 0.000 0.987 185 D CA 1.055 55.050 54.000 -0.007 0.000 0.829 185 D CB -0.237 40.548 40.800 -0.025 0.000 0.961 185 D HN 0.267 nan 8.370 nan 0.000 0.460 186 H N 0.412 119.377 119.070 -0.174 0.000 2.326 186 H HA -0.090 4.509 4.556 0.072 0.000 0.301 186 H C 1.481 176.772 175.328 -0.063 0.000 1.081 186 H CA 2.106 58.046 56.048 -0.179 0.000 1.334 186 H CB -0.165 29.452 29.762 -0.240 0.000 1.385 186 H HN 0.244 nan 8.280 nan 0.000 0.504 187 G N 0.837 109.784 108.800 0.246 0.000 2.186 187 G HA2 -0.334 3.669 3.960 0.073 0.000 0.266 187 G HA3 -0.334 3.669 3.960 0.073 0.000 0.266 187 G C 0.635 175.656 174.900 0.201 0.000 0.982 187 G CA 0.898 46.102 45.100 0.173 0.000 0.670 187 G HN 0.559 nan 8.290 nan 0.000 0.533 188 N N -0.689 118.245 118.700 0.389 0.000 2.433 188 N HA 0.353 5.136 4.740 0.073 0.000 0.270 188 N C -0.349 175.216 175.510 0.091 0.000 1.354 188 N CA -0.605 52.571 53.050 0.209 0.000 0.889 188 N CB 0.065 38.618 38.487 0.109 0.000 1.285 188 N HN 0.165 nan 8.380 nan 0.000 0.503 189 F N 0.825 120.869 119.950 0.157 0.000 2.412 189 F HA 0.300 4.870 4.527 0.072 0.000 0.348 189 F C 1.706 177.613 175.800 0.179 0.000 1.102 189 F CA -0.081 57.998 58.000 0.131 0.000 1.196 189 F CB 1.297 40.381 39.000 0.139 0.000 1.144 189 F HN -0.142 nan 8.300 nan 0.000 0.541 190 K N 2.083 122.712 120.400 0.382 0.000 2.399 190 K HA 0.415 4.779 4.320 0.073 0.000 0.196 190 K C 0.002 176.884 176.600 0.471 0.000 1.103 190 K CA 0.273 56.771 56.287 0.352 0.000 0.986 190 K CB 0.711 33.389 32.500 0.298 0.000 0.952 190 K HN 0.501 nan 8.250 nan 0.000 0.541 191 A N 0.965 124.106 122.820 0.536 0.000 2.475 191 A HA 0.717 5.080 4.320 0.073 0.000 0.301 191 A C -1.798 176.186 177.584 0.667 0.000 1.059 191 A CA -0.565 51.824 52.037 0.587 0.000 0.710 191 A CB 1.247 20.563 19.000 0.527 0.000 1.288 191 A HN 0.111 nan 8.150 nan 0.000 0.408 192 F N 2.377 122.605 119.950 0.464 0.000 2.612 192 F HA 0.639 5.210 4.527 0.073 0.000 0.332 192 F C -1.489 174.613 175.800 0.504 0.000 1.167 192 F CA -0.674 57.618 58.000 0.486 0.000 0.970 192 F CB 1.230 40.412 39.000 0.304 0.000 1.234 192 F HN 0.463 nan 8.300 nan 0.000 0.453 193 L N 5.115 126.606 121.223 0.445 0.000 2.333 193 L HA 0.609 4.993 4.340 0.073 0.000 0.280 193 L C -0.509 176.578 176.870 0.363 0.000 1.004 193 L CA -0.711 54.425 54.840 0.494 0.000 0.820 193 L CB 2.019 44.361 42.059 0.473 0.000 1.247 193 L HN 0.466 nan 8.230 nan 0.000 0.416 194 S N 4.191 120.175 115.700 0.475 0.000 2.498 194 S HA 0.614 5.128 4.470 0.073 0.000 0.317 194 S C -0.373 174.520 174.600 0.488 0.000 1.090 194 S CA -0.571 57.882 58.200 0.422 0.000 1.089 194 S CB 1.570 65.070 63.200 0.500 0.000 0.997 194 S HN 0.275 nan 8.310 nan 0.000 0.470 195 I N 4.174 124.928 120.570 0.305 0.000 2.336 195 I HA 0.475 4.689 4.170 0.073 0.000 0.292 195 I C 0.488 176.670 176.117 0.108 0.000 0.991 195 I CA -0.245 61.228 61.300 0.289 0.000 1.227 195 I CB 0.542 38.617 38.000 0.125 0.000 1.366 195 I HN 0.648 nan 8.210 nan 0.000 0.466 196 H N 3.092 122.330 119.070 0.280 0.000 2.960 196 H HA 0.693 5.294 4.556 0.075 0.000 0.303 196 H C -0.524 174.986 175.328 0.304 0.000 1.412 196 H CA -0.585 55.635 56.048 0.287 0.000 1.227 196 H CB 2.525 32.463 29.762 0.294 0.000 1.912 196 H HN 0.634 nan 8.280 nan 0.000 0.583 197 S N -0.133 115.856 115.700 0.483 0.000 2.570 197 S HA 0.529 5.043 4.470 0.073 0.000 0.270 197 S C -1.558 173.302 174.600 0.433 0.000 1.149 197 S CA -0.884 57.566 58.200 0.415 0.000 0.837 197 S CB 1.874 65.317 63.200 0.404 0.000 1.124 197 S HN 0.622 nan 8.310 nan 0.000 0.465 198 Y N -0.740 119.635 120.300 0.124 0.000 2.659 198 Y HA 0.899 5.493 4.550 0.072 0.000 0.333 198 Y C 0.757 176.641 175.900 -0.027 0.000 1.064 198 Y CA -0.493 57.610 58.100 0.006 0.000 1.141 198 Y CB 1.467 39.834 38.460 -0.155 0.000 1.316 198 Y HN 1.503 nan 8.280 nan 0.000 0.509 199 S N -2.048 113.673 115.700 0.035 0.000 4.596 199 S HA -0.148 4.366 4.470 0.073 0.000 0.057 199 S C -0.335 174.173 174.600 -0.154 0.000 0.865 199 S CA 0.005 58.168 58.200 -0.062 0.000 0.941 199 S CB -1.763 61.325 63.200 -0.185 0.000 0.424 199 S HN 0.935 nan 8.310 nan 0.000 0.794 200 Q N 1.019 120.644 119.800 -0.292 0.000 2.457 200 Q HA -0.101 4.283 4.340 0.073 0.000 0.333 200 Q C -0.932 174.600 176.000 -0.780 0.000 1.448 200 Q CA 1.249 56.491 55.803 -0.936 0.000 0.891 200 Q CB -1.740 26.573 28.738 -0.709 0.000 1.142 200 Q HN 0.795 nan 8.270 nan 0.000 0.375 201 L N 0.681 121.690 121.223 -0.357 0.000 2.388 201 L HA 0.757 5.141 4.340 0.073 0.000 0.264 201 L C -0.820 176.203 176.870 0.255 0.000 0.998 201 L CA -1.244 53.611 54.840 0.025 0.000 0.817 201 L CB 1.611 43.669 42.059 -0.002 0.000 1.338 201 L HN 0.166 nan 8.230 nan 0.000 0.414 202 L N 3.533 124.889 121.223 0.221 0.000 2.372 202 L HA 0.640 5.024 4.340 0.073 0.000 0.273 202 L C -1.347 175.580 176.870 0.095 0.000 0.989 202 L CA -0.009 54.831 54.840 -0.000 0.000 0.841 202 L CB 1.280 43.215 42.059 -0.207 0.000 1.225 202 L HN 0.405 nan 8.230 nan 0.000 0.414 203 L N 5.247 126.522 121.223 0.087 0.000 2.342 203 L HA 0.654 5.037 4.340 0.073 0.000 0.271 203 L C -0.919 176.035 176.870 0.140 0.000 1.008 203 L CA -0.927 53.926 54.840 0.022 0.000 0.818 203 L CB 1.773 43.805 42.059 -0.044 0.000 1.296 203 L HN 0.620 nan 8.230 nan 0.000 0.427 204 Y N 0.077 120.392 120.300 0.024 0.000 2.630 204 Y HA 0.817 5.411 4.550 0.073 0.000 0.337 204 Y C -2.865 172.884 175.900 -0.251 0.000 1.051 204 Y CA -3.704 54.275 58.100 -0.201 0.000 1.121 204 Y CB -0.010 38.266 38.460 -0.307 0.000 1.299 204 Y HN 0.261 nan 8.280 nan 0.000 0.498 205 P HA 0.137 nan 4.420 nan 0.000 0.272 205 P C -1.419 175.640 177.300 -0.401 0.000 1.230 205 P CA 0.322 63.188 63.100 -0.390 0.000 0.788 205 P CB 0.387 31.622 31.700 -0.775 0.000 0.949 206 Y N -0.875 119.299 120.300 -0.209 0.000 2.621 206 Y HA 0.569 5.163 4.550 0.072 0.000 0.334 206 Y C 1.691 177.481 175.900 -0.183 0.000 1.074 206 Y CA -0.178 57.793 58.100 -0.215 0.000 1.149 206 Y CB 1.072 39.305 38.460 -0.378 0.000 1.302 206 Y HN 0.424 nan 8.280 nan 0.000 0.501 207 G N -0.859 107.999 108.800 0.097 0.000 2.784 207 G HA2 -0.104 3.900 3.960 0.073 0.000 0.208 207 G HA3 -0.104 3.900 3.960 0.073 0.000 0.208 207 G C 0.879 175.795 174.900 0.026 0.000 1.120 207 G CA 0.244 45.366 45.100 0.037 0.000 0.774 207 G HN 0.732 nan 8.290 nan 0.000 0.528 208 Y N 0.267 120.568 120.300 0.003 0.000 2.517 208 Y HA 0.463 5.057 4.550 0.073 0.000 0.281 208 Y C 0.674 176.512 175.900 -0.104 0.000 1.125 208 Y CA 0.335 58.399 58.100 -0.059 0.000 1.283 208 Y CB -0.043 38.383 38.460 -0.058 0.000 1.042 208 Y HN 0.003 nan 8.280 nan 0.000 0.547 209 T N -0.052 114.144 114.554 -0.597 0.000 2.903 209 T HA 0.283 4.676 4.350 0.073 0.000 0.299 209 T C 0.822 175.365 174.700 -0.261 0.000 1.093 209 T CA -0.015 61.810 62.100 -0.459 0.000 1.002 209 T CB 1.525 69.938 68.868 -0.758 0.000 1.127 209 T HN 0.290 nan 8.240 nan 0.000 0.488 210 T N 0.720 115.175 114.554 -0.166 0.000 3.085 210 T HA 0.076 4.470 4.350 0.073 0.000 0.263 210 T C 0.929 175.589 174.700 -0.066 0.000 1.127 210 T CA 0.298 62.336 62.100 -0.104 0.000 1.103 210 T CB -0.196 68.622 68.868 -0.083 0.000 0.921 210 T HN 0.675 nan 8.240 nan 0.000 0.510 211 Q N 1.805 121.561 119.800 -0.074 0.000 2.315 211 Q HA 0.113 4.497 4.340 0.073 0.000 0.289 211 Q C -0.834 175.207 176.000 0.068 0.000 1.044 211 Q CA 0.044 55.842 55.803 -0.007 0.000 0.920 211 Q CB 0.368 29.094 28.738 -0.020 0.000 1.214 211 Q HN 0.290 nan 8.270 nan 0.000 0.392 212 S N 4.354 120.079 115.700 0.040 0.000 2.545 212 S HA 0.282 4.795 4.470 0.073 0.000 0.275 212 S C 0.308 174.910 174.600 0.003 0.000 1.299 212 S CA -0.701 57.508 58.200 0.015 0.000 1.048 212 S CB 0.248 63.451 63.200 0.005 0.000 0.938 212 S HN 0.591 nan 8.310 nan 0.000 0.496 213 I N 1.229 121.718 120.570 -0.135 0.000 2.779 213 I HA 0.288 4.502 4.170 0.073 0.000 0.285 213 I C -1.863 174.217 176.117 -0.061 0.000 1.134 213 I CA -1.905 59.281 61.300 -0.191 0.000 1.398 213 I CB 0.097 37.701 38.000 -0.660 0.000 1.404 213 I HN 0.349 nan 8.210 nan 0.000 0.587 214 P HA -0.113 nan 4.420 nan 0.000 0.219 214 P C 0.344 177.647 177.300 0.004 0.000 1.146 214 P CA 1.268 64.388 63.100 0.034 0.000 0.808 214 P CB -0.003 31.733 31.700 0.061 0.000 0.779 215 D N -0.951 119.447 120.400 -0.004 0.000 2.460 215 D HA 0.016 4.700 4.640 0.073 0.000 0.229 215 D C 1.524 177.733 176.300 -0.152 0.000 1.170 215 D CA -0.018 53.950 54.000 -0.052 0.000 0.827 215 D CB 0.082 40.873 40.800 -0.016 0.000 0.973 215 D HN 0.243 nan 8.370 nan 0.000 0.496 216 K N 0.676 120.983 120.400 -0.156 0.000 2.063 216 K HA -0.139 4.224 4.320 0.073 0.000 0.208 216 K C 1.543 178.030 176.600 -0.188 0.000 1.048 216 K CA 1.220 57.379 56.287 -0.214 0.000 0.928 216 K CB 0.199 32.647 32.500 -0.087 0.000 0.713 216 K HN -0.082 nan 8.250 nan 0.000 0.442 217 T N 0.924 115.425 114.554 -0.088 0.000 2.684 217 T HA -0.190 4.203 4.350 0.073 0.000 0.267 217 T C 1.678 176.341 174.700 -0.062 0.000 1.036 217 T CA 1.752 63.822 62.100 -0.050 0.000 1.148 217 T CB -0.188 68.672 68.868 -0.013 0.000 0.863 217 T HN 0.454 nan 8.240 nan 0.000 0.436 218 E N 0.601 120.769 120.200 -0.053 0.000 2.028 218 E HA -0.085 4.308 4.350 0.073 0.000 0.191 218 E C 2.210 178.765 176.600 -0.075 0.000 0.988 218 E CA 0.835 57.225 56.400 -0.016 0.000 0.799 218 E CB -0.168 29.574 29.700 0.069 0.000 0.755 218 E HN 0.402 nan 8.360 nan 0.000 0.447 219 L N 1.201 122.323 121.223 -0.169 0.000 2.131 219 L HA -0.171 4.212 4.340 0.073 0.000 0.210 219 L C 2.650 179.357 176.870 -0.270 0.000 1.092 219 L CA 0.996 55.717 54.840 -0.199 0.000 0.759 219 L CB -0.829 40.911 42.059 -0.531 0.000 0.903 219 L HN 0.352 nan 8.230 nan 0.000 0.435 220 N N 0.228 118.699 118.700 -0.381 0.000 2.120 220 N HA -0.251 4.533 4.740 0.073 0.000 0.188 220 N C 1.960 177.460 175.510 -0.017 0.000 1.024 220 N CA 1.346 54.346 53.050 -0.084 0.000 0.852 220 N CB 0.180 38.680 38.487 0.022 0.000 1.003 220 N HN 0.256 nan 8.380 nan 0.000 0.424 221 Q N 0.879 120.642 119.800 -0.063 0.000 2.119 221 Q HA -0.010 4.373 4.340 0.073 0.000 0.201 221 Q C 2.016 177.915 176.000 -0.168 0.000 0.972 221 Q CA 1.104 56.858 55.803 -0.082 0.000 0.847 221 Q CB -0.304 28.406 28.738 -0.047 0.000 0.903 221 Q HN 0.174 nan 8.270 nan 0.000 0.433 222 V N 0.713 120.506 119.914 -0.201 0.000 2.343 222 V HA -0.273 3.891 4.120 0.073 0.000 0.247 222 V C 2.283 178.176 176.094 -0.335 0.000 1.051 222 V CA 1.795 63.917 62.300 -0.296 0.000 1.036 222 V CB -1.314 30.324 31.823 -0.308 0.000 0.654 222 V HN 0.498 nan 8.190 nan 0.000 0.451 223 A N -0.176 122.477 122.820 -0.277 0.000 1.902 223 A HA -0.284 4.080 4.320 0.073 0.000 0.217 223 A C 2.354 179.527 177.584 -0.686 0.000 1.181 223 A CA 2.270 54.081 52.037 -0.377 0.000 0.623 223 A CB -0.518 18.496 19.000 0.023 0.000 0.818 223 A HN 0.537 nan 8.150 nan 0.000 0.443 224 K N -0.246 119.672 120.400 -0.802 0.000 2.057 224 K HA -0.125 4.239 4.320 0.073 0.000 0.207 224 K C 2.183 178.548 176.600 -0.393 0.000 1.049 224 K CA 1.688 57.488 56.287 -0.812 0.000 0.931 224 K CB -0.207 32.059 32.500 -0.391 0.000 0.714 224 K HN 0.420 nan 8.250 nan 0.000 0.440 225 S N 0.440 115.967 115.700 -0.288 0.000 2.383 225 S HA -0.106 4.408 4.470 0.073 0.000 0.227 225 S C 1.981 176.455 174.600 -0.210 0.000 1.026 225 S CA 1.099 59.180 58.200 -0.199 0.000 0.981 225 S CB -0.189 62.913 63.200 -0.162 0.000 0.818 225 S HN 0.528 nan 8.310 nan 0.000 0.472 226 A N 1.467 124.126 122.820 -0.269 0.000 1.898 226 A HA -0.049 4.315 4.320 0.073 0.000 0.216 226 A C 2.434 179.896 177.584 -0.204 0.000 1.181 226 A CA 1.632 53.530 52.037 -0.232 0.000 0.620 226 A CB -1.001 17.834 19.000 -0.275 0.000 0.819 226 A HN 0.540 nan 8.150 nan 0.000 0.442 227 V N -1.951 117.817 119.914 -0.244 0.000 2.515 227 V HA -0.206 3.958 4.120 0.073 0.000 0.250 227 V C 1.830 177.865 176.094 -0.097 0.000 1.058 227 V CA 2.327 64.528 62.300 -0.165 0.000 1.064 227 V CB -0.944 30.848 31.823 -0.052 0.000 0.675 227 V HN 0.599 nan 8.190 nan 0.000 0.461 228 E N 1.206 121.342 120.200 -0.106 0.000 2.072 228 E HA -0.072 4.322 4.350 0.073 0.000 0.191 228 E C 2.430 178.989 176.600 -0.068 0.000 0.985 228 E CA 1.332 57.695 56.400 -0.062 0.000 0.801 228 E CB -0.381 29.281 29.700 -0.062 0.000 0.750 228 E HN 0.731 nan 8.360 nan 0.000 0.452 229 A N 1.506 124.267 122.820 -0.098 0.000 1.877 229 A HA -0.163 4.201 4.320 0.073 0.000 0.216 229 A C 2.195 179.722 177.584 -0.095 0.000 1.186 229 A CA 1.002 52.978 52.037 -0.101 0.000 0.620 229 A CB -0.693 18.230 19.000 -0.128 0.000 0.822 229 A HN 0.273 nan 8.150 nan 0.000 0.443 230 L N -0.510 120.650 121.223 -0.105 0.000 2.017 230 L HA -0.190 4.193 4.340 0.073 0.000 0.208 230 L C 2.503 179.348 176.870 -0.042 0.000 1.073 230 L CA 2.347 57.131 54.840 -0.094 0.000 0.745 230 L CB -0.279 41.666 42.059 -0.191 0.000 0.894 230 L HN 0.463 nan 8.230 nan 0.000 0.432 231 K N -0.382 120.005 120.400 -0.021 0.000 2.209 231 K HA -0.189 4.175 4.320 0.073 0.000 0.204 231 K C 2.186 178.786 176.600 0.001 0.000 1.048 231 K CA 1.324 57.631 56.287 0.033 0.000 0.940 231 K CB -0.107 32.420 32.500 0.046 0.000 0.729 231 K HN 0.564 nan 8.250 nan 0.000 0.451 232 S N 0.295 115.971 115.700 -0.039 0.000 2.419 232 S HA -0.168 4.346 4.470 0.073 0.000 0.235 232 S C 1.798 176.328 174.600 -0.117 0.000 1.019 232 S CA 0.929 59.091 58.200 -0.063 0.000 0.982 232 S CB -0.198 62.963 63.200 -0.065 0.000 0.789 232 S HN 0.269 nan 8.310 nan 0.000 0.490 233 L N -0.549 120.556 121.223 -0.196 0.000 2.084 233 L HA 0.323 4.707 4.340 0.073 0.000 0.202 233 L C 1.411 177.933 176.870 -0.580 0.000 1.074 233 L CA 1.558 56.116 54.840 -0.469 0.000 0.757 233 L CB -0.427 41.228 42.059 -0.673 0.000 0.918 233 L HN 0.378 nan 8.230 nan 0.000 0.444 234 Y N -1.466 118.852 120.300 0.031 0.000 2.527 234 Y HA 0.490 5.084 4.550 0.073 0.000 0.247 234 Y C 1.532 177.459 175.900 0.046 0.000 1.138 234 Y CA -0.125 57.996 58.100 0.036 0.000 1.228 234 Y CB 0.202 38.684 38.460 0.037 0.000 1.252 234 Y HN 0.132 nan 8.280 nan 0.000 0.531 235 G N 0.613 109.498 108.800 0.141 0.000 2.136 235 G HA2 -0.281 3.723 3.960 0.073 0.000 0.242 235 G HA3 -0.281 3.723 3.960 0.073 0.000 0.242 235 G C 0.125 175.115 174.900 0.149 0.000 0.989 235 G CA 0.312 45.483 45.100 0.119 0.000 0.682 235 G HN 0.225 nan 8.290 nan 0.000 0.522 236 T N 1.630 116.302 114.554 0.197 0.000 2.817 236 T HA 0.433 4.827 4.350 0.073 0.000 0.295 236 T C 0.623 175.489 174.700 0.278 0.000 0.958 236 T CA 0.777 63.021 62.100 0.240 0.000 1.157 236 T CB 1.212 70.264 68.868 0.308 0.000 0.898 236 T HN 0.269 nan 8.240 nan 0.000 0.536 237 S N 3.009 118.853 115.700 0.240 0.000 2.438 237 S HA 0.443 4.957 4.470 0.073 0.000 0.293 237 S C -0.800 173.975 174.600 0.291 0.000 1.141 237 S CA -0.593 57.751 58.200 0.241 0.000 1.080 237 S CB 0.112 63.395 63.200 0.137 0.000 0.978 237 S HN 0.496 nan 8.310 nan 0.000 0.479 238 Y N 2.065 122.433 120.300 0.114 0.000 2.487 238 Y HA 0.519 5.112 4.550 0.072 0.000 0.337 238 Y C 0.279 176.265 175.900 0.143 0.000 1.076 238 Y CA -1.177 56.998 58.100 0.125 0.000 1.115 238 Y CB 1.157 39.699 38.460 0.138 0.000 1.235 238 Y HN 0.419 nan 8.280 nan 0.000 0.468 239 K N 1.968 122.498 120.400 0.217 0.000 2.166 239 K HA 0.593 4.956 4.320 0.073 0.000 0.245 239 K C -1.595 175.138 176.600 0.222 0.000 0.967 239 K CA -0.682 55.683 56.287 0.130 0.000 0.863 239 K CB 1.310 33.804 32.500 -0.009 0.000 1.107 239 K HN 0.519 nan 8.250 nan 0.000 0.436 240 Y N -2.346 117.984 120.300 0.051 0.000 2.588 240 Y HA 0.862 5.456 4.550 0.073 0.000 0.343 240 Y C -0.058 175.830 175.900 -0.021 0.000 1.065 240 Y CA -1.232 56.891 58.100 0.038 0.000 1.038 240 Y CB 1.749 40.266 38.460 0.094 0.000 1.297 240 Y HN 0.745 nan 8.280 nan 0.000 0.467 241 G N 0.285 109.039 108.800 -0.076 0.000 2.341 241 G HA2 0.429 4.433 3.960 0.073 0.000 0.293 241 G HA3 0.429 4.433 3.960 0.073 0.000 0.293 241 G C -1.321 172.995 174.900 -0.973 0.000 1.298 241 G CA -0.576 44.279 45.100 -0.409 0.000 0.868 241 G HN 1.311 nan 8.290 nan 0.000 0.540 242 S N -0.854 114.293 115.700 -0.921 0.000 2.593 242 S HA 0.446 4.960 4.470 0.073 0.000 0.269 242 S C 1.670 176.052 174.600 -0.365 0.000 1.334 242 S CA 0.061 57.824 58.200 -0.729 0.000 1.015 242 S CB 0.911 63.894 63.200 -0.362 0.000 0.912 242 S HN 0.686 nan 8.310 nan 0.000 0.541 243 I N 1.358 121.777 120.570 -0.251 0.000 2.163 243 I HA -0.175 4.039 4.170 0.073 0.000 0.243 243 I C 2.383 178.441 176.117 -0.099 0.000 1.085 243 I CA 1.601 62.823 61.300 -0.131 0.000 1.347 243 I CB -0.357 37.605 38.000 -0.064 0.000 1.044 243 I HN 0.727 nan 8.210 nan 0.000 0.408 244 I N 0.611 121.117 120.570 -0.106 0.000 2.315 244 I HA -0.291 3.923 4.170 0.073 0.000 0.248 244 I C 2.619 178.674 176.117 -0.103 0.000 1.117 244 I CA 1.931 63.164 61.300 -0.110 0.000 1.404 244 I CB -0.059 37.863 38.000 -0.130 0.000 1.071 244 I HN 0.403 nan 8.210 nan 0.000 0.419 245 T N -3.601 110.886 114.554 -0.111 0.000 3.043 245 T HA -0.034 4.360 4.350 0.073 0.000 0.263 245 T C 1.596 176.248 174.700 -0.081 0.000 1.094 245 T CA 1.327 63.372 62.100 -0.091 0.000 1.127 245 T CB -0.418 68.392 68.868 -0.097 0.000 0.905 245 T HN 0.236 nan 8.240 nan 0.000 0.490 246 T N 1.329 115.823 114.554 -0.099 0.000 2.939 246 T HA 0.367 4.761 4.350 0.073 0.000 0.254 246 T C 1.566 176.241 174.700 -0.042 0.000 1.041 246 T CA 0.598 62.646 62.100 -0.087 0.000 1.142 246 T CB -0.035 68.760 68.868 -0.123 0.000 0.874 246 T HN 0.354 nan 8.240 nan 0.000 0.452 247 I N -2.223 118.336 120.570 -0.019 0.000 5.513 247 I HA 0.392 4.606 4.170 0.073 0.000 0.233 247 I C -0.079 176.125 176.117 0.144 0.000 0.920 247 I CA -0.490 60.830 61.300 0.034 0.000 1.843 247 I CB 0.432 38.446 38.000 0.023 0.000 1.466 247 I HN 0.087 nan 8.210 nan 0.000 0.469 248 Y N -0.029 120.243 120.300 -0.047 0.000 2.750 248 Y HA 0.247 4.840 4.550 0.073 0.000 0.335 248 Y C -0.768 175.119 175.900 -0.023 0.000 1.252 248 Y CA -1.095 56.984 58.100 -0.034 0.000 1.064 248 Y CB 0.980 39.423 38.460 -0.028 0.000 1.321 248 Y HN 0.174 nan 8.280 nan 0.000 0.451 249 Q N 2.098 121.556 119.800 -0.570 0.000 2.315 249 Q HA 0.532 4.916 4.340 0.073 0.000 0.289 249 Q C -1.391 174.609 176.000 0.001 0.000 1.044 249 Q CA 0.654 56.281 55.803 -0.294 0.000 0.920 249 Q CB 0.359 28.843 28.738 -0.423 0.000 1.214 249 Q HN 0.707 nan 8.270 nan 0.000 0.392 250 A N 3.217 126.061 122.820 0.041 0.000 2.465 250 A HA 0.532 4.896 4.320 0.073 0.000 0.292 250 A C -0.946 176.710 177.584 0.119 0.000 1.041 250 A CA -0.497 51.597 52.037 0.097 0.000 0.718 250 A CB 1.488 20.546 19.000 0.098 0.000 1.266 250 A HN 0.785 nan 8.150 nan 0.000 0.403 251 S N 1.019 116.785 115.700 0.111 0.000 2.638 251 S HA 0.736 5.250 4.470 0.073 0.000 0.298 251 S C 0.906 175.571 174.600 0.108 0.000 1.111 251 S CA 0.136 58.402 58.200 0.109 0.000 1.027 251 S CB 1.412 64.623 63.200 0.018 0.000 1.064 251 S HN 2.631 nan 8.310 nan 0.000 0.525 252 G N 0.272 109.140 108.800 0.114 0.000 2.198 252 G HA2 -0.054 3.949 3.960 0.073 0.000 0.260 252 G HA3 -0.054 3.949 3.960 0.073 0.000 0.260 252 G C 0.453 175.543 174.900 0.317 0.000 1.025 252 G CA -0.085 45.156 45.100 0.236 0.000 0.769 252 G HN 1.337 nan 8.290 nan 0.000 0.507 253 G N -0.544 108.379 108.800 0.205 0.000 2.448 253 G HA2 0.611 4.614 3.960 0.073 0.000 0.285 253 G HA3 0.611 4.614 3.960 0.073 0.000 0.285 253 G C 1.201 175.997 174.900 -0.173 0.000 1.176 253 G CA 0.777 45.919 45.100 0.069 0.000 0.852 253 G HN 1.256 nan 8.290 nan 0.000 0.530 254 S N 1.212 116.540 115.700 -0.620 0.000 2.382 254 S HA -0.199 4.315 4.470 0.073 0.000 0.228 254 S C 2.285 176.602 174.600 -0.472 0.000 1.027 254 S CA 1.473 58.974 58.200 -1.165 0.000 0.991 254 S CB -0.538 61.883 63.200 -1.299 0.000 0.823 254 S HN 0.848 nan 8.310 nan 0.000 0.469 255 I N -0.517 119.970 120.570 -0.138 0.000 2.676 255 I HA 0.040 4.253 4.170 0.073 0.000 0.259 255 I C 1.337 177.466 176.117 0.019 0.000 1.194 255 I CA 1.303 62.583 61.300 -0.033 0.000 1.473 255 I CB -0.416 37.645 38.000 0.101 0.000 1.096 255 I HN -0.033 nan 8.210 nan 0.000 0.443 256 D N 0.886 121.363 120.400 0.128 0.000 2.149 256 D HA -0.167 4.516 4.640 0.073 0.000 0.201 256 D C 1.597 178.087 176.300 0.316 0.000 0.972 256 D CA 1.290 55.508 54.000 0.365 0.000 0.835 256 D CB -0.326 40.792 40.800 0.530 0.000 0.966 256 D HN 0.655 nan 8.370 nan 0.000 0.476 257 W N 2.024 123.334 121.300 0.016 0.000 2.354 257 W HA -0.223 4.482 4.660 0.076 0.000 0.315 257 W C 2.596 179.048 176.519 -0.111 0.000 1.206 257 W CA 2.740 60.080 57.345 -0.008 0.000 1.290 257 W CB -0.473 29.021 29.460 0.057 0.000 1.152 257 W HN 0.004 nan 8.180 nan 0.000 0.489 258 S N -0.905 114.562 115.700 -0.389 0.000 2.368 258 S HA -0.342 4.172 4.470 0.073 0.000 0.225 258 S C 1.895 176.234 174.600 -0.434 0.000 1.030 258 S CA 1.395 59.155 58.200 -0.734 0.000 0.999 258 S CB -1.582 60.995 63.200 -1.039 0.000 0.844 258 S HN 0.489 nan 8.310 nan 0.000 0.459 259 Y N 3.173 123.288 120.300 -0.307 0.000 2.181 259 Y HA -0.045 4.548 4.550 0.072 0.000 0.288 259 Y C 2.037 177.822 175.900 -0.191 0.000 1.146 259 Y CA 1.799 59.767 58.100 -0.221 0.000 1.164 259 Y CB -0.578 37.759 38.460 -0.204 0.000 0.982 259 Y HN 0.226 nan 8.280 nan 0.000 0.515 260 N N -0.073 118.575 118.700 -0.088 0.000 2.453 260 N HA -0.115 4.669 4.740 0.073 0.000 0.183 260 N C 1.105 176.419 175.510 -0.326 0.000 1.041 260 N CA 0.830 53.806 53.050 -0.124 0.000 0.900 260 N CB -0.173 38.322 38.487 0.013 0.000 0.961 260 N HN 0.477 nan 8.380 nan 0.000 0.443 261 Q N -0.710 118.780 119.800 -0.517 0.000 2.403 261 Q HA 0.216 4.600 4.340 0.073 0.000 0.203 261 Q C 1.036 176.827 176.000 -0.348 0.000 0.932 261 Q CA 0.334 55.831 55.803 -0.509 0.000 0.945 261 Q CB 0.082 28.347 28.738 -0.788 0.000 1.045 261 Q HN 0.374 nan 8.270 nan 0.000 0.511 262 G N 1.080 109.651 108.800 -0.380 0.000 2.157 262 G HA2 -0.241 3.762 3.960 0.073 0.000 0.239 262 G HA3 -0.241 3.762 3.960 0.073 0.000 0.239 262 G C 0.124 174.855 174.900 -0.282 0.000 0.982 262 G CA -0.203 44.696 45.100 -0.335 0.000 0.650 262 G HN 0.352 nan 8.290 nan 0.000 0.527 263 I N 1.412 121.825 120.570 -0.261 0.000 2.269 263 I HA 0.200 4.414 4.170 0.073 0.000 0.293 263 I C 1.585 177.628 176.117 -0.123 0.000 1.106 263 I CA -0.168 61.084 61.300 -0.080 0.000 1.248 263 I CB 1.161 39.178 38.000 0.028 0.000 1.444 263 I HN 0.181 nan 8.210 nan 0.000 0.497 264 K N 5.253 125.534 120.400 -0.199 0.000 2.032 264 K HA -0.155 4.209 4.320 0.073 0.000 0.209 264 K C 0.121 176.574 176.600 -0.244 0.000 1.048 264 K CA 1.547 57.642 56.287 -0.319 0.000 0.927 264 K CB 0.074 32.232 32.500 -0.571 0.000 0.712 264 K HN 0.434 nan 8.250 nan 0.000 0.441 265 Y N 1.338 121.745 120.300 0.180 0.000 2.636 265 Y HA 0.207 4.800 4.550 0.072 0.000 0.334 265 Y C -0.587 175.446 175.900 0.222 0.000 1.286 265 Y CA -0.428 57.812 58.100 0.233 0.000 1.688 265 Y CB 0.563 39.266 38.460 0.405 0.000 1.662 265 Y HN -0.138 nan 8.280 nan 0.000 0.465 266 S N 3.485 119.174 115.700 -0.018 0.000 2.474 266 S HA 0.670 5.183 4.470 0.073 0.000 0.321 266 S C -0.935 173.516 174.600 -0.249 0.000 1.080 266 S CA -0.564 57.683 58.200 0.079 0.000 1.106 266 S CB 0.274 63.522 63.200 0.081 0.000 0.984 266 S HN 0.305 nan 8.310 nan 0.000 0.464 267 F N 0.698 120.851 119.950 0.339 0.000 2.588 267 F HA 0.552 5.122 4.527 0.072 0.000 0.310 267 F C 0.432 176.416 175.800 0.306 0.000 1.082 267 F CA -0.742 57.414 58.000 0.261 0.000 0.929 267 F CB 2.138 41.261 39.000 0.205 0.000 1.254 267 F HN 0.335 nan 8.300 nan 0.000 0.455 268 T N 2.263 117.057 114.554 0.400 0.000 2.829 268 T HA 0.669 5.063 4.350 0.073 0.000 0.280 268 T C -1.281 173.620 174.700 0.335 0.000 0.999 268 T CA -0.329 62.006 62.100 0.393 0.000 0.983 268 T CB 0.333 69.354 68.868 0.255 0.000 0.968 268 T HN 0.285 nan 8.240 nan 0.000 0.446 269 F N 2.841 123.005 119.950 0.357 0.000 2.443 269 F HA 0.490 5.061 4.527 0.074 0.000 0.335 269 F C 0.790 176.800 175.800 0.350 0.000 1.104 269 F CA -0.855 57.361 58.000 0.360 0.000 1.013 269 F CB 1.658 40.866 39.000 0.347 0.000 1.136 269 F HN 0.405 nan 8.300 nan 0.000 0.470 270 E N 4.990 125.465 120.200 0.459 0.000 2.102 270 E HA 0.322 4.716 4.350 0.073 0.000 0.263 270 E C -0.246 176.538 176.600 0.307 0.000 0.894 270 E CA -0.261 56.332 56.400 0.322 0.000 0.746 270 E CB 1.525 31.309 29.700 0.140 0.000 1.129 270 E HN 0.539 nan 8.360 nan 0.000 0.416 271 L N 1.526 122.965 121.223 0.360 0.000 2.475 271 L HA 0.326 4.710 4.340 0.073 0.000 0.212 271 L C 1.338 178.338 176.870 0.217 0.000 1.204 271 L CA -0.604 54.444 54.840 0.347 0.000 0.843 271 L CB 0.130 42.375 42.059 0.310 0.000 1.360 271 L HN 0.254 nan 8.230 nan 0.000 0.527 272 R N 0.310 120.937 120.500 0.211 0.000 2.811 272 R HA 0.005 4.389 4.340 0.073 0.000 0.265 272 R C -0.583 175.804 176.300 0.145 0.000 1.026 272 R CA -0.251 55.935 56.100 0.144 0.000 1.142 272 R CB 0.199 30.578 30.300 0.133 0.000 1.027 272 R HN 0.638 nan 8.270 nan 0.000 0.465 273 D N -0.839 119.598 120.400 0.062 0.000 2.415 273 D HA 0.025 4.709 4.640 0.073 0.000 0.265 273 D C 0.761 177.106 176.300 0.076 0.000 1.206 273 D CA -0.260 53.762 54.000 0.036 0.000 1.113 273 D CB -0.328 40.472 40.800 0.001 0.000 1.192 273 D HN 0.502 nan 8.370 nan 0.000 0.586 274 T N -5.475 109.090 114.554 0.018 0.000 3.129 274 T HA 0.547 4.940 4.350 0.073 0.000 0.267 274 T C 1.150 175.880 174.700 0.049 0.000 1.018 274 T CA 0.252 62.399 62.100 0.079 0.000 0.903 274 T CB -0.058 68.821 68.868 0.018 0.000 1.067 274 T HN 0.875 nan 8.240 nan 0.000 0.549 275 G N 1.794 110.470 108.800 -0.207 0.000 2.551 275 G HA2 -0.212 3.791 3.960 0.073 0.000 0.186 275 G HA3 -0.212 3.791 3.960 0.073 0.000 0.186 275 G C 0.929 175.612 174.900 -0.361 0.000 1.002 275 G CA 0.250 45.157 45.100 -0.321 0.000 0.723 275 G HN 0.436 nan 8.290 nan 0.000 0.481 276 R N 0.358 120.659 120.500 -0.332 0.000 2.096 276 R HA -0.004 4.379 4.340 0.073 0.000 0.240 276 R C 1.916 177.800 176.300 -0.692 0.000 1.139 276 R CA 2.573 58.383 56.100 -0.484 0.000 0.952 276 R CB -0.643 29.366 30.300 -0.484 0.000 0.854 276 R HN 0.545 nan 8.270 nan 0.000 0.436 277 Y N -1.657 118.489 120.300 -0.258 0.000 2.483 277 Y HA 0.376 4.970 4.550 0.073 0.000 0.258 277 Y C 1.622 177.273 175.900 -0.414 0.000 1.083 277 Y CA 0.339 58.288 58.100 -0.253 0.000 1.283 277 Y CB 0.087 38.450 38.460 -0.162 0.000 1.178 277 Y HN 0.342 nan 8.280 nan 0.000 0.515 278 G N 1.213 109.637 108.800 -0.627 0.000 2.596 278 G HA2 -0.401 3.603 3.960 0.073 0.000 0.304 278 G HA3 -0.401 3.603 3.960 0.073 0.000 0.304 278 G C 0.798 175.257 174.900 -0.735 0.000 1.189 278 G CA 0.884 45.152 45.100 -1.387 0.000 0.986 278 G HN 0.209 nan 8.290 nan 0.000 0.548 279 F N 1.023 120.886 119.950 -0.145 0.000 2.407 279 F HA 0.290 4.862 4.527 0.074 0.000 0.299 279 F C 2.062 177.782 175.800 -0.133 0.000 1.097 279 F CA 0.964 58.946 58.000 -0.030 0.000 1.422 279 F CB -0.110 38.872 39.000 -0.031 0.000 1.067 279 F HN 0.143 nan 8.300 nan 0.000 0.539 280 L N 1.334 122.547 121.223 -0.018 0.000 2.990 280 L HA 0.223 4.607 4.340 0.073 0.000 0.231 280 L C -0.244 176.603 176.870 -0.037 0.000 1.341 280 L CA -0.577 54.213 54.840 -0.084 0.000 1.208 280 L CB -0.366 41.650 42.059 -0.071 0.000 1.571 280 L HN -0.006 nan 8.230 nan 0.000 0.453 281 L N 2.456 123.683 121.223 0.007 0.000 2.455 281 L HA 0.251 4.635 4.340 0.073 0.000 0.272 281 L C -1.930 174.952 176.870 0.020 0.000 1.174 281 L CA -0.907 53.941 54.840 0.013 0.000 0.869 281 L CB 0.257 42.381 42.059 0.109 0.000 1.130 281 L HN 0.031 nan 8.230 nan 0.000 0.474 282 P HA 0.027 nan 4.420 nan 0.000 0.267 282 P C -0.049 177.253 177.300 0.003 0.000 1.200 282 P CA 0.213 63.219 63.100 -0.156 0.000 0.772 282 P CB 0.720 32.193 31.700 -0.378 0.000 0.855 283 A N 2.769 125.608 122.820 0.032 0.000 2.024 283 A HA -0.201 4.163 4.320 0.073 0.000 0.220 283 A C 2.076 179.557 177.584 -0.172 0.000 1.164 283 A CA 2.167 54.103 52.037 -0.167 0.000 0.643 283 A CB -1.619 17.275 19.000 -0.178 0.000 0.806 283 A HN 0.620 nan 8.150 nan 0.000 0.451 284 S N -0.737 114.890 115.700 -0.122 0.000 2.469 284 S HA -0.183 4.330 4.470 0.073 0.000 0.238 284 S C 1.558 176.081 174.600 -0.128 0.000 0.998 284 S CA 1.330 59.460 58.200 -0.116 0.000 0.957 284 S CB -0.354 62.784 63.200 -0.103 0.000 0.764 284 S HN 0.725 nan 8.310 nan 0.000 0.514 285 Q N -0.038 119.689 119.800 -0.121 0.000 2.319 285 Q HA 0.345 4.729 4.340 0.073 0.000 0.202 285 Q C 1.576 177.508 176.000 -0.114 0.000 0.896 285 Q CA -0.058 55.676 55.803 -0.115 0.000 0.942 285 Q CB -0.123 28.573 28.738 -0.071 0.000 1.083 285 Q HN 0.607 nan 8.270 nan 0.000 0.510 286 I N 0.580 121.068 120.570 -0.136 0.000 2.099 286 I HA -0.345 3.869 4.170 0.073 0.000 0.239 286 I C 2.117 178.105 176.117 -0.214 0.000 1.066 286 I CA 1.568 62.776 61.300 -0.154 0.000 1.324 286 I CB -0.250 37.616 38.000 -0.224 0.000 1.037 286 I HN 0.203 nan 8.210 nan 0.000 0.401 287 I N 0.398 120.840 120.570 -0.214 0.000 2.179 287 I HA -0.181 4.033 4.170 0.073 0.000 0.242 287 I C -0.437 175.481 176.117 -0.332 0.000 1.088 287 I CA 1.512 62.618 61.300 -0.323 0.000 1.357 287 I CB -1.607 36.315 38.000 -0.130 0.000 1.051 287 I HN 0.176 nan 8.210 nan 0.000 0.409 288 P HA -0.135 nan 4.420 nan 0.000 0.215 288 P C 1.650 178.895 177.300 -0.092 0.000 1.153 288 P CA 1.638 64.592 63.100 -0.243 0.000 0.853 288 P CB -0.214 31.104 31.700 -0.637 0.000 0.788 289 T N -0.348 114.128 114.554 -0.131 0.000 2.708 289 T HA -0.142 4.252 4.350 0.073 0.000 0.266 289 T C 1.936 176.579 174.700 -0.095 0.000 1.037 289 T CA 1.783 63.860 62.100 -0.039 0.000 1.146 289 T CB -0.990 67.872 68.868 -0.011 0.000 0.865 289 T HN 0.061 nan 8.240 nan 0.000 0.435 290 A N 1.366 124.000 122.820 -0.311 0.000 1.883 290 A HA -0.199 4.165 4.320 0.073 0.000 0.217 290 A C 2.299 179.591 177.584 -0.487 0.000 1.186 290 A CA 1.729 53.471 52.037 -0.492 0.000 0.624 290 A CB -0.739 17.679 19.000 -0.971 0.000 0.822 290 A HN 0.555 nan 8.150 nan 0.000 0.444 291 Q N -0.471 118.946 119.800 -0.638 0.000 2.061 291 Q HA -0.244 4.140 4.340 0.073 0.000 0.204 291 Q C 2.187 178.231 176.000 0.073 0.000 0.984 291 Q CA 1.857 57.505 55.803 -0.260 0.000 0.846 291 Q CB -0.288 28.424 28.738 -0.044 0.000 0.902 291 Q HN 0.965 nan 8.270 nan 0.000 0.421 292 E N -0.121 120.142 120.200 0.104 0.000 2.106 292 E HA -0.136 4.258 4.350 0.073 0.000 0.192 292 E C 1.703 178.350 176.600 0.078 0.000 0.984 292 E CA 1.538 57.996 56.400 0.097 0.000 0.806 292 E CB -0.260 29.543 29.700 0.172 0.000 0.750 292 E HN 0.123 nan 8.360 nan 0.000 0.458 293 T N 1.079 115.702 114.554 0.115 0.000 2.788 293 T HA -0.197 4.196 4.350 0.073 0.000 0.268 293 T C 1.219 176.026 174.700 0.178 0.000 1.044 293 T CA 1.287 63.451 62.100 0.106 0.000 1.139 293 T CB -0.581 68.355 68.868 0.113 0.000 0.867 293 T HN 0.442 nan 8.240 nan 0.000 0.454 294 W N 2.005 123.377 121.300 0.120 0.000 2.338 294 W HA -0.159 4.546 4.660 0.074 0.000 0.304 294 W C 1.496 177.966 176.519 -0.080 0.000 1.212 294 W CA 0.899 58.204 57.345 -0.066 0.000 1.264 294 W CB -0.396 29.111 29.460 0.078 0.000 1.142 294 W HN 0.255 nan 8.180 nan 0.000 0.512 295 L N 0.746 121.851 121.223 -0.197 0.000 2.083 295 L HA -0.128 4.256 4.340 0.073 0.000 0.209 295 L C 2.838 179.533 176.870 -0.292 0.000 1.083 295 L CA 1.532 56.177 54.840 -0.324 0.000 0.752 295 L CB -1.617 40.350 42.059 -0.153 0.000 0.899 295 L HN 0.066 nan 8.230 nan 0.000 0.433 296 G N -0.313 108.388 108.800 -0.166 0.000 2.402 296 G HA2 -0.163 3.840 3.960 0.073 0.000 0.216 296 G HA3 -0.163 3.840 3.960 0.073 0.000 0.216 296 G C 1.609 176.465 174.900 -0.072 0.000 1.162 296 G CA 0.773 45.832 45.100 -0.067 0.000 0.777 296 G HN 0.168 nan 8.290 nan 0.000 0.539 297 V N 0.704 120.510 119.914 -0.180 0.000 2.343 297 V HA -0.114 4.050 4.120 0.073 0.000 0.247 297 V C 2.671 178.564 176.094 -0.335 0.000 1.051 297 V CA 1.564 63.754 62.300 -0.183 0.000 1.036 297 V CB -0.378 31.343 31.823 -0.171 0.000 0.654 297 V HN 0.350 nan 8.190 nan 0.000 0.451 298 L N 0.018 120.828 121.223 -0.689 0.000 2.083 298 L HA -0.142 4.242 4.340 0.073 0.000 0.209 298 L C 2.407 179.077 176.870 -0.333 0.000 1.083 298 L CA 2.358 56.791 54.840 -0.678 0.000 0.752 298 L CB -1.008 40.403 42.059 -1.081 0.000 0.899 298 L HN 0.340 nan 8.230 nan 0.000 0.433 299 T N -0.052 114.331 114.554 -0.284 0.000 2.708 299 T HA -0.169 4.225 4.350 0.073 0.000 0.266 299 T C 1.955 176.566 174.700 -0.148 0.000 1.037 299 T CA 2.124 64.111 62.100 -0.188 0.000 1.146 299 T CB -0.316 68.442 68.868 -0.184 0.000 0.865 299 T HN 0.346 nan 8.240 nan 0.000 0.435 300 I N 0.634 121.113 120.570 -0.152 0.000 2.252 300 I HA -0.149 4.064 4.170 0.073 0.000 0.245 300 I C 2.485 178.563 176.117 -0.064 0.000 1.102 300 I CA 1.230 62.459 61.300 -0.118 0.000 1.385 300 I CB -0.366 37.579 38.000 -0.091 0.000 1.064 300 I HN 0.254 nan 8.210 nan 0.000 0.414 301 M N -0.024 119.540 119.600 -0.061 0.000 2.159 301 M HA -0.211 4.313 4.480 0.073 0.000 0.263 301 M C 2.092 178.354 176.300 -0.063 0.000 1.063 301 M CA 1.778 57.057 55.300 -0.034 0.000 1.110 301 M CB -0.478 32.109 32.600 -0.021 0.000 1.374 301 M HN 0.181 nan 8.290 nan 0.000 0.411 302 E N -0.701 119.452 120.200 -0.077 0.000 2.110 302 E HA -0.242 4.151 4.350 0.073 0.000 0.193 302 E C 1.847 178.399 176.600 -0.079 0.000 0.988 302 E CA 1.317 57.675 56.400 -0.071 0.000 0.804 302 E CB -0.245 29.414 29.700 -0.069 0.000 0.745 302 E HN 0.565 nan 8.360 nan 0.000 0.458 303 H N 0.105 119.065 119.070 -0.183 0.000 2.389 303 H HA -0.053 4.546 4.556 0.073 0.000 0.299 303 H C 1.953 177.092 175.328 -0.314 0.000 1.081 303 H CA 1.943 57.857 56.048 -0.223 0.000 1.345 303 H CB 0.053 29.667 29.762 -0.247 0.000 1.393 303 H HN -0.018 nan 8.280 nan 0.000 0.520 304 T N 0.691 115.056 114.554 -0.315 0.000 2.746 304 T HA -0.155 4.239 4.350 0.073 0.000 0.267 304 T C 1.978 176.598 174.700 -0.132 0.000 1.039 304 T CA 1.302 63.206 62.100 -0.327 0.000 1.142 304 T CB -0.398 68.392 68.868 -0.130 0.000 0.866 304 T HN 0.228 nan 8.240 nan 0.000 0.444 305 L N 1.525 122.684 121.223 -0.105 0.000 2.093 305 L HA 0.001 4.385 4.340 0.073 0.000 0.208 305 L C 1.916 178.736 176.870 -0.084 0.000 1.085 305 L CA 1.559 56.358 54.840 -0.067 0.000 0.755 305 L CB -0.442 41.578 42.059 -0.065 0.000 0.904 305 L HN 0.118 nan 8.230 nan 0.000 0.435 306 N N -0.513 118.102 118.700 -0.142 0.000 2.376 306 N HA 0.013 4.797 4.740 0.073 0.000 0.177 306 N C 0.183 175.599 175.510 -0.157 0.000 1.024 306 N CA 0.395 53.355 53.050 -0.151 0.000 0.893 306 N CB -0.065 38.299 38.487 -0.204 0.000 0.980 306 N HN 0.496 nan 8.380 nan 0.000 0.439 307 N N 0.000 118.579 118.700 -0.201 0.000 1.763 307 N HA 0.000 4.784 4.740 0.073 0.000 0.220 307 N CA 0.000 52.995 53.050 -0.091 0.000 0.885 307 N CB 0.000 38.348 38.487 -0.231 0.000 1.341 307 N HN 0.000 nan 8.380 nan 0.000 0.667