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 3a9c_1_A DATA FIRST_RESID 3 DATA SEQUENCE VVKEVLEIAE KIKNMEIRGA GKIARSAAYA LQLQAEKSKA TNVDEFWKEM DATA SEQUENCE KQAAKILFET RPTAVSLPNA LRYVMHRGKI AYSSGADLEQ LRFVIINAAK DATA SEQUENCE EFIHNSEKAL ERIGEFGAKR IEDGDVIMTH CHSKAAISVM KTAWEQGKDI DATA SEQUENCE KVIVTETRPK WQGKITAKEL ASYGIPVIYV VDSAARHYMK MTDKVVMGAD DATA SEQUENCE SITVNGAVIN KIGTALIALT AKEHRVWTMI AAETYKFHPE TMLGQLVEIE DATA SEQUENCE MRDPTEVIPE DELKTWPKNI EVWNPAFDVT PPEYVDVIIT ERGIIPPYAA DATA SEQUENCE IDILREEFGW ALKYTEPWED 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 3 V HA 0.000 nan 4.120 nan 0.000 0.244 3 V C 0.000 176.079 176.094 -0.025 0.000 1.182 3 V CA 0.000 62.277 62.300 -0.039 0.000 1.235 3 V CB 0.000 31.787 31.823 -0.060 0.000 1.184 4 V N 1.375 121.274 119.914 -0.024 0.000 3.625 4 V HA 0.139 4.252 4.120 -0.012 0.000 0.302 4 V C 1.689 177.770 176.094 -0.022 0.000 1.112 4 V CA 0.836 63.126 62.300 -0.017 0.000 1.173 4 V CB 0.492 32.303 31.823 -0.019 0.000 1.096 4 V HN 1.143 nan 8.190 nan 0.000 0.486 5 K N 0.722 121.112 120.400 -0.016 0.000 2.044 5 K HA -0.053 4.260 4.320 -0.012 0.000 0.204 5 K C 1.928 178.518 176.600 -0.017 0.000 1.049 5 K CA 1.064 57.343 56.287 -0.014 0.000 0.945 5 K CB -0.376 32.120 32.500 -0.007 0.000 0.724 5 K HN 0.681 nan 8.250 nan 0.000 0.440 6 E N 0.998 121.185 120.200 -0.022 0.000 2.070 6 E HA -0.179 4.164 4.350 -0.012 0.000 0.197 6 E C 2.144 178.728 176.600 -0.028 0.000 1.004 6 E CA 1.228 57.614 56.400 -0.022 0.000 0.805 6 E CB -1.044 28.629 29.700 -0.044 0.000 0.744 6 E HN 0.037 nan 8.360 nan 0.000 0.451 7 V N 2.184 122.070 119.914 -0.047 0.000 2.231 7 V HA -0.303 3.810 4.120 -0.012 0.000 0.250 7 V C 2.697 178.767 176.094 -0.041 0.000 1.058 7 V CA 2.129 64.396 62.300 -0.054 0.000 1.022 7 V CB -0.798 30.984 31.823 -0.069 0.000 0.640 7 V HN 0.173 nan 8.190 nan 0.000 0.445 8 L N 0.479 121.681 121.223 -0.036 0.000 2.081 8 L HA -0.230 4.103 4.340 -0.012 0.000 0.212 8 L C 2.606 179.464 176.870 -0.020 0.000 1.080 8 L CA 2.229 57.051 54.840 -0.031 0.000 0.754 8 L CB -0.851 41.192 42.059 -0.027 0.000 0.893 8 L HN 0.605 nan 8.230 nan 0.000 0.433 9 E N 0.151 120.345 120.200 -0.011 0.000 2.482 9 E HA -0.107 4.236 4.350 -0.012 0.000 0.196 9 E C 1.866 178.470 176.600 0.005 0.000 1.047 9 E CA 0.765 57.164 56.400 -0.001 0.000 0.869 9 E CB 0.033 29.737 29.700 0.006 0.000 0.836 9 E HN 0.616 nan 8.360 nan 0.000 0.520 10 I N 0.715 121.287 120.570 0.004 0.000 3.172 10 I HA 0.081 4.244 4.170 -0.012 0.000 0.278 10 I C 2.473 178.586 176.117 -0.007 0.000 1.174 10 I CA 0.529 61.837 61.300 0.013 0.000 1.445 10 I CB 0.020 38.041 38.000 0.035 0.000 1.175 10 I HN 0.108 nan 8.210 nan 0.000 0.447 11 A N 0.607 123.413 122.820 -0.024 0.000 1.972 11 A HA -0.237 4.076 4.320 -0.012 0.000 0.219 11 A C 2.233 179.798 177.584 -0.033 0.000 1.169 11 A CA 1.808 53.822 52.037 -0.039 0.000 0.635 11 A CB -0.490 18.478 19.000 -0.054 0.000 0.810 11 A HN 0.457 nan 8.150 nan 0.000 0.446 12 E N -0.391 119.795 120.200 -0.025 0.000 2.230 12 E HA -0.043 4.300 4.350 -0.012 0.000 0.192 12 E C 1.482 178.073 176.600 -0.015 0.000 0.987 12 E CA 0.450 56.837 56.400 -0.022 0.000 0.841 12 E CB -0.017 29.672 29.700 -0.018 0.000 0.783 12 E HN 0.532 nan 8.360 nan 0.000 0.481 13 K N 0.102 120.496 120.400 -0.010 0.000 2.525 13 K HA 0.036 4.349 4.320 -0.012 0.000 0.192 13 K C 1.456 178.052 176.600 -0.006 0.000 1.029 13 K CA 0.264 56.548 56.287 -0.004 0.000 1.029 13 K CB 0.329 32.831 32.500 0.004 0.000 0.814 13 K HN 0.249 nan 8.250 nan 0.000 0.503 14 I N -0.549 120.013 120.570 -0.014 0.000 3.445 14 I HA -0.098 4.065 4.170 -0.012 0.000 0.288 14 I C 2.121 178.225 176.117 -0.022 0.000 1.198 14 I CA 0.238 61.529 61.300 -0.016 0.000 1.417 14 I CB 0.119 38.105 38.000 -0.024 0.000 1.205 14 I HN -0.028 nan 8.210 nan 0.000 0.448 15 K N 1.465 121.848 120.400 -0.029 0.000 2.217 15 K HA -0.084 4.228 4.320 -0.012 0.000 0.202 15 K C 0.926 177.511 176.600 -0.024 0.000 1.051 15 K CA 1.456 57.724 56.287 -0.033 0.000 0.952 15 K CB 0.080 32.557 32.500 -0.038 0.000 0.736 15 K HN 0.192 nan 8.250 nan 0.000 0.453 16 N N 0.443 119.132 118.700 -0.018 0.000 2.314 16 N HA 0.113 4.846 4.740 -0.012 0.000 0.200 16 N C -0.442 175.062 175.510 -0.010 0.000 1.135 16 N CA 0.103 53.145 53.050 -0.014 0.000 0.835 16 N CB 0.182 38.662 38.487 -0.012 0.000 0.989 16 N HN 0.084 nan 8.380 nan 0.000 0.478 17 M N -0.180 119.415 119.600 -0.009 0.000 2.642 17 M HA -0.267 4.206 4.480 -0.012 0.000 0.184 17 M C 0.490 176.790 176.300 0.001 0.000 0.572 17 M CA 0.609 55.908 55.300 -0.003 0.000 0.537 17 M CB -0.559 32.040 32.600 -0.002 0.000 1.960 17 M HN 0.163 nan 8.290 nan 0.000 0.659 18 E N -0.093 120.106 120.200 -0.001 0.000 2.265 18 E HA 0.049 4.392 4.350 -0.012 0.000 0.196 18 E C 0.585 177.188 176.600 0.005 0.000 0.996 18 E CA 0.971 57.372 56.400 0.001 0.000 0.832 18 E CB 0.097 29.798 29.700 0.000 0.000 0.756 18 E HN 0.649 nan 8.360 nan 0.000 0.491 19 I N 3.227 123.801 120.570 0.005 0.000 2.382 19 I HA 0.186 4.349 4.170 -0.012 0.000 0.285 19 I C -0.063 176.062 176.117 0.014 0.000 1.007 19 I CA -0.690 60.616 61.300 0.009 0.000 1.142 19 I CB 0.875 38.879 38.000 0.007 0.000 1.289 19 I HN -0.186 nan 8.210 nan 0.000 0.453 20 R N 5.034 125.546 120.500 0.020 0.000 2.711 20 R HA 0.932 5.265 4.340 -0.012 0.000 0.284 20 R C -0.393 175.931 176.300 0.040 0.000 0.968 20 R CA -0.987 55.130 56.100 0.029 0.000 0.924 20 R CB 2.030 32.347 30.300 0.028 0.000 1.162 20 R HN 0.715 nan 8.270 nan 0.000 0.465 21 G N -0.320 108.510 108.800 0.051 0.000 2.535 21 G HA2 0.215 4.167 3.960 -0.012 0.000 0.662 21 G HA3 0.215 4.167 3.960 -0.012 0.000 0.662 21 G C 0.145 175.097 174.900 0.087 0.000 1.417 21 G CA -0.265 44.876 45.100 0.068 0.000 0.866 21 G HN 0.679 nan 8.290 nan 0.000 0.647 22 A N 0.733 123.626 122.820 0.120 0.000 1.858 22 A HA 0.299 4.612 4.320 -0.012 0.000 0.216 22 A C 2.752 180.485 177.584 0.249 0.000 1.190 22 A CA 2.851 55.005 52.037 0.194 0.000 0.617 22 A CB -0.986 18.144 19.000 0.216 0.000 0.827 22 A HN 2.271 nan 8.150 nan 0.000 0.443 23 G N -0.395 108.559 108.800 0.256 0.000 2.414 23 G HA2 -0.206 3.747 3.960 -0.012 0.000 0.215 23 G HA3 -0.206 3.747 3.960 -0.012 0.000 0.215 23 G C 1.664 176.594 174.900 0.050 0.000 1.188 23 G CA 1.072 46.273 45.100 0.169 0.000 0.783 23 G HN 0.559 nan 8.290 nan 0.000 0.537 24 K N 0.056 120.489 120.400 0.056 0.000 2.020 24 K HA -0.094 4.219 4.320 -0.012 0.000 0.212 24 K C 2.446 179.058 176.600 0.019 0.000 1.050 24 K CA 1.390 57.694 56.287 0.029 0.000 0.929 24 K CB -0.374 32.143 32.500 0.029 0.000 0.714 24 K HN 0.325 nan 8.250 nan 0.000 0.443 25 I N 1.075 121.660 120.570 0.026 0.000 2.069 25 I HA -0.353 3.810 4.170 -0.012 0.000 0.237 25 I C 2.626 178.737 176.117 -0.010 0.000 1.053 25 I CA 1.386 62.693 61.300 0.012 0.000 1.311 25 I CB -0.622 37.391 38.000 0.023 0.000 1.030 25 I HN 0.225 nan 8.210 nan 0.000 0.398 26 A N 0.952 123.760 122.820 -0.020 0.000 1.859 26 A HA -0.304 4.009 4.320 -0.012 0.000 0.218 26 A C 2.374 179.935 177.584 -0.038 0.000 1.209 26 A CA 2.327 54.322 52.037 -0.070 0.000 0.639 26 A CB -0.951 17.976 19.000 -0.123 0.000 0.835 26 A HN 0.352 nan 8.150 nan 0.000 0.450 27 R N -0.503 120.040 120.500 0.072 0.000 2.119 27 R HA -0.136 4.197 4.340 -0.012 0.000 0.246 27 R C 2.592 178.929 176.300 0.062 0.000 1.146 27 R CA 1.712 57.877 56.100 0.109 0.000 0.962 27 R CB -0.468 29.869 30.300 0.062 0.000 0.863 27 R HN 0.569 nan 8.270 nan 0.000 0.442 28 S N 0.421 116.139 115.700 0.030 0.000 2.356 28 S HA -0.132 4.331 4.470 -0.012 0.000 0.223 28 S C 2.072 176.707 174.600 0.058 0.000 1.032 28 S CA 1.207 59.443 58.200 0.061 0.000 1.005 28 S CB -0.178 63.039 63.200 0.029 0.000 0.867 28 S HN 0.507 nan 8.310 nan 0.000 0.449 29 A N 1.451 124.256 122.820 -0.026 0.000 1.933 29 A HA 0.132 4.445 4.320 -0.012 0.000 0.218 29 A C 2.316 179.841 177.584 -0.099 0.000 1.175 29 A CA 1.657 53.646 52.037 -0.081 0.000 0.628 29 A CB -0.955 17.965 19.000 -0.132 0.000 0.814 29 A HN 0.509 nan 8.150 nan 0.000 0.444 30 A N -1.676 121.070 122.820 -0.124 0.000 1.930 30 A HA -0.046 4.267 4.320 -0.012 0.000 0.217 30 A C 2.121 179.737 177.584 0.052 0.000 1.175 30 A CA 1.553 53.524 52.037 -0.110 0.000 0.627 30 A CB -0.739 18.152 19.000 -0.182 0.000 0.815 30 A HN 0.633 nan 8.150 nan 0.000 0.443 31 Y N 0.750 121.029 120.300 -0.036 0.000 2.145 31 Y HA -0.111 4.431 4.550 -0.012 0.000 0.286 31 Y C 2.726 178.617 175.900 -0.015 0.000 1.145 31 Y CA 1.064 59.160 58.100 -0.006 0.000 1.148 31 Y CB -0.770 37.691 38.460 0.001 0.000 0.981 31 Y HN 0.314 nan 8.280 nan 0.000 0.507 32 A N 0.335 123.149 122.820 -0.009 0.000 1.892 32 A HA -0.227 4.085 4.320 -0.012 0.000 0.218 32 A C 2.376 179.880 177.584 -0.133 0.000 1.188 32 A CA 2.110 54.085 52.037 -0.103 0.000 0.631 32 A CB -1.289 17.679 19.000 -0.054 0.000 0.822 32 A HN 0.553 nan 8.150 nan 0.000 0.447 33 L N -0.923 120.242 121.223 -0.097 0.000 2.131 33 L HA -0.245 4.088 4.340 -0.012 0.000 0.210 33 L C 2.904 179.738 176.870 -0.060 0.000 1.092 33 L CA 1.769 56.561 54.840 -0.080 0.000 0.759 33 L CB -0.501 41.523 42.059 -0.058 0.000 0.903 33 L HN 0.651 nan 8.230 nan 0.000 0.435 34 Q N 0.492 120.241 119.800 -0.084 0.000 2.119 34 Q HA -0.191 4.142 4.340 -0.012 0.000 0.201 34 Q C 2.301 178.219 176.000 -0.137 0.000 0.972 34 Q CA 1.337 57.090 55.803 -0.083 0.000 0.847 34 Q CB 0.035 28.723 28.738 -0.083 0.000 0.903 34 Q HN 0.538 nan 8.270 nan 0.000 0.433 35 L N 0.355 121.425 121.223 -0.256 0.000 2.156 35 L HA -0.141 4.192 4.340 -0.012 0.000 0.208 35 L C 2.567 179.386 176.870 -0.085 0.000 1.095 35 L CA 0.825 55.535 54.840 -0.217 0.000 0.770 35 L CB -0.330 41.543 42.059 -0.310 0.000 0.914 35 L HN 0.287 nan 8.230 nan 0.000 0.439 36 Q N 0.783 120.546 119.800 -0.061 0.000 2.084 36 Q HA -0.155 4.178 4.340 -0.012 0.000 0.202 36 Q C 2.205 178.271 176.000 0.112 0.000 0.978 36 Q CA 2.180 57.981 55.803 -0.004 0.000 0.844 36 Q CB -0.203 28.507 28.738 -0.047 0.000 0.898 36 Q HN 0.406 nan 8.270 nan 0.000 0.426 37 A N -0.033 122.880 122.820 0.156 0.000 1.968 37 A HA -0.109 4.203 4.320 -0.012 0.000 0.217 37 A C 1.913 179.615 177.584 0.197 0.000 1.169 37 A CA 1.375 53.639 52.037 0.380 0.000 0.638 37 A CB -0.460 18.770 19.000 0.383 0.000 0.812 37 A HN 0.511 nan 8.150 nan 0.000 0.446 38 E N -0.678 119.569 120.200 0.078 0.000 2.358 38 E HA -0.027 4.316 4.350 -0.012 0.000 0.195 38 E C 0.703 177.314 176.600 0.017 0.000 1.010 38 E CA 0.648 57.061 56.400 0.022 0.000 0.856 38 E CB 0.100 29.784 29.700 -0.026 0.000 0.795 38 E HN 0.537 nan 8.360 nan 0.000 0.504 39 K N -0.373 120.048 120.400 0.034 0.000 2.533 39 K HA 0.142 4.454 4.320 -0.012 0.000 0.202 39 K C -0.121 176.509 176.600 0.050 0.000 1.096 39 K CA -0.117 56.185 56.287 0.025 0.000 1.056 39 K CB 1.417 33.918 32.500 0.002 0.000 0.890 39 K HN -0.164 nan 8.250 nan 0.000 0.552 40 S N 1.395 117.156 115.700 0.103 0.000 2.549 40 S HA 0.133 4.596 4.470 -0.012 0.000 0.279 40 S C 0.601 175.252 174.600 0.085 0.000 1.321 40 S CA -0.140 58.145 58.200 0.141 0.000 1.054 40 S CB 0.646 64.046 63.200 0.332 0.000 0.899 40 S HN 0.178 nan 8.310 nan 0.000 0.497 41 K N 2.903 123.348 120.400 0.074 0.000 2.410 41 K HA 0.278 4.591 4.320 -0.012 0.000 0.200 41 K C 0.514 177.146 176.600 0.054 0.000 1.023 41 K CA -0.148 56.166 56.287 0.045 0.000 1.149 41 K CB 0.277 32.797 32.500 0.035 0.000 0.859 41 K HN 0.676 nan 8.250 nan 0.000 0.514 42 A N 1.476 124.355 122.820 0.099 0.000 2.565 42 A HA -0.018 4.295 4.320 -0.012 0.000 0.237 42 A C 1.270 178.886 177.584 0.053 0.000 1.053 42 A CA 0.605 52.714 52.037 0.120 0.000 0.755 42 A CB 0.054 19.215 19.000 0.269 0.000 0.980 42 A HN 0.393 nan 8.150 nan 0.000 0.506 43 T N -0.397 114.190 114.554 0.056 0.000 2.990 43 T HA 0.117 4.460 4.350 -0.012 0.000 0.250 43 T C 0.517 175.242 174.700 0.041 0.000 1.041 43 T CA 0.264 62.382 62.100 0.029 0.000 1.010 43 T CB -0.122 68.763 68.868 0.028 0.000 1.003 43 T HN 0.615 nan 8.240 nan 0.000 0.499 44 N N 0.681 119.430 118.700 0.081 0.000 2.361 44 N HA 0.270 5.003 4.740 -0.012 0.000 0.302 44 N C 0.880 176.493 175.510 0.173 0.000 1.074 44 N CA -0.250 52.863 53.050 0.105 0.000 0.850 44 N CB 2.481 41.032 38.487 0.107 0.000 1.228 44 N HN -0.031 nan 8.380 nan 0.000 0.491 45 V N 2.957 122.976 119.914 0.176 0.000 2.358 45 V HA -0.156 3.957 4.120 -0.012 0.000 0.246 45 V C 1.328 177.666 176.094 0.407 0.000 1.047 45 V CA 1.852 64.320 62.300 0.281 0.000 1.035 45 V CB -0.268 31.679 31.823 0.206 0.000 0.658 45 V HN 0.662 nan 8.190 nan 0.000 0.452 46 D N -0.411 120.196 120.400 0.344 0.000 2.178 46 D HA -0.181 4.451 4.640 -0.012 0.000 0.202 46 D C 2.061 178.522 176.300 0.268 0.000 0.974 46 D CA 1.510 55.733 54.000 0.371 0.000 0.841 46 D CB -0.029 40.941 40.800 0.283 0.000 0.953 46 D HN 0.568 nan 8.370 nan 0.000 0.478 47 E N 0.236 120.573 120.200 0.228 0.000 2.107 47 E HA -0.132 4.211 4.350 -0.012 0.000 0.191 47 E C 1.757 178.489 176.600 0.220 0.000 0.982 47 E CA 0.375 56.880 56.400 0.176 0.000 0.809 47 E CB -0.363 29.425 29.700 0.146 0.000 0.756 47 E HN 0.168 nan 8.360 nan 0.000 0.459 48 F N -0.153 119.875 119.950 0.129 0.000 2.146 48 F HA -0.094 4.426 4.527 -0.012 0.000 0.298 48 F C 2.011 177.929 175.800 0.197 0.000 1.096 48 F CA 1.608 59.690 58.000 0.137 0.000 1.275 48 F CB -0.662 38.424 39.000 0.143 0.000 1.008 48 F HN 0.220 nan 8.300 nan 0.000 0.480 49 W N 1.782 122.981 121.300 -0.169 0.000 2.342 49 W HA -0.262 4.394 4.660 -0.006 0.000 0.297 49 W C 2.438 178.760 176.519 -0.329 0.000 1.213 49 W CA 1.441 58.540 57.345 -0.410 0.000 1.251 49 W CB -0.206 28.866 29.460 -0.646 0.000 1.136 49 W HN 0.052 nan 8.180 nan 0.000 0.526 50 K N 0.831 121.154 120.400 -0.129 0.000 2.057 50 K HA -0.229 4.084 4.320 -0.012 0.000 0.207 50 K C 1.715 178.182 176.600 -0.222 0.000 1.049 50 K CA 1.890 58.053 56.287 -0.206 0.000 0.931 50 K CB -0.393 32.066 32.500 -0.068 0.000 0.714 50 K HN 0.202 nan 8.250 nan 0.000 0.440 51 E N -0.078 120.025 120.200 -0.162 0.000 2.153 51 E HA -0.182 4.161 4.350 -0.012 0.000 0.194 51 E C 2.078 178.534 176.600 -0.241 0.000 0.988 51 E CA 0.966 57.276 56.400 -0.150 0.000 0.811 51 E CB 0.001 29.665 29.700 -0.061 0.000 0.746 51 E HN 0.326 nan 8.360 nan 0.000 0.466 52 M N 0.757 120.133 119.600 -0.374 0.000 2.098 52 M HA -0.094 4.379 4.480 -0.012 0.000 0.262 52 M C 2.005 178.066 176.300 -0.398 0.000 1.072 52 M CA 1.532 56.601 55.300 -0.386 0.000 1.133 52 M CB -0.703 31.655 32.600 -0.403 0.000 1.344 52 M HN -0.056 nan 8.290 nan 0.000 0.414 53 K N 0.016 120.081 120.400 -0.558 0.000 2.063 53 K HA -0.221 4.092 4.320 -0.012 0.000 0.208 53 K C 2.064 178.518 176.600 -0.243 0.000 1.048 53 K CA 1.521 57.548 56.287 -0.433 0.000 0.928 53 K CB -0.308 31.860 32.500 -0.555 0.000 0.713 53 K HN 0.387 nan 8.250 nan 0.000 0.442 54 Q N 0.438 120.102 119.800 -0.225 0.000 2.167 54 Q HA -0.098 4.235 4.340 -0.012 0.000 0.202 54 Q C 1.927 177.833 176.000 -0.157 0.000 0.970 54 Q CA 1.268 56.982 55.803 -0.149 0.000 0.855 54 Q CB 0.002 28.669 28.738 -0.119 0.000 0.911 54 Q HN 0.362 nan 8.270 nan 0.000 0.438 55 A N 0.248 122.956 122.820 -0.187 0.000 1.930 55 A HA 0.048 4.360 4.320 -0.012 0.000 0.215 55 A C 2.190 179.632 177.584 -0.236 0.000 1.176 55 A CA 1.231 53.162 52.037 -0.177 0.000 0.632 55 A CB -0.708 18.194 19.000 -0.164 0.000 0.819 55 A HN 0.508 nan 8.150 nan 0.000 0.445 56 A N 0.188 122.818 122.820 -0.317 0.000 1.872 56 A HA -0.110 4.203 4.320 -0.012 0.000 0.214 56 A C 2.117 179.276 177.584 -0.708 0.000 1.187 56 A CA 1.853 53.568 52.037 -0.537 0.000 0.614 56 A CB -0.451 18.220 19.000 -0.549 0.000 0.826 56 A HN 0.535 nan 8.150 nan 0.000 0.442 57 K N -0.133 119.975 120.400 -0.486 0.000 2.097 57 K HA -0.098 4.215 4.320 -0.012 0.000 0.206 57 K C 1.773 178.304 176.600 -0.116 0.000 1.049 57 K CA 1.552 57.705 56.287 -0.222 0.000 0.933 57 K CB -0.327 32.189 32.500 0.027 0.000 0.717 57 K HN 0.496 nan 8.250 nan 0.000 0.442 58 I N 1.096 121.580 120.570 -0.143 0.000 2.179 58 I HA -0.308 3.854 4.170 -0.012 0.000 0.242 58 I C 2.215 178.262 176.117 -0.117 0.000 1.088 58 I CA 1.167 62.403 61.300 -0.106 0.000 1.357 58 I CB -0.235 37.704 38.000 -0.100 0.000 1.051 58 I HN 0.183 nan 8.210 nan 0.000 0.409 59 L N -0.369 120.758 121.223 -0.160 0.000 2.017 59 L HA -0.248 4.085 4.340 -0.012 0.000 0.208 59 L C 2.593 179.401 176.870 -0.105 0.000 1.073 59 L CA 1.317 56.071 54.840 -0.143 0.000 0.745 59 L CB -0.793 41.153 42.059 -0.187 0.000 0.894 59 L HN 0.172 nan 8.230 nan 0.000 0.432 60 F N 1.522 121.262 119.950 -0.349 0.000 2.065 60 F HA -0.273 4.247 4.527 -0.012 0.000 0.298 60 F C 2.377 178.120 175.800 -0.096 0.000 1.112 60 F CA 1.926 59.769 58.000 -0.261 0.000 1.212 60 F CB -0.420 38.365 39.000 -0.359 0.000 0.975 60 F HN 0.125 nan 8.300 nan 0.000 0.476 61 E N -1.184 118.867 120.200 -0.247 0.000 2.418 61 E HA -0.154 4.189 4.350 -0.012 0.000 0.197 61 E C 2.118 178.596 176.600 -0.205 0.000 1.026 61 E CA 0.999 57.215 56.400 -0.306 0.000 0.862 61 E CB -0.360 29.252 29.700 -0.147 0.000 0.799 61 E HN 0.387 nan 8.360 nan 0.000 0.518 62 T N 0.384 114.849 114.554 -0.149 0.000 2.720 62 T HA -0.165 4.178 4.350 -0.012 0.000 0.268 62 T C 1.071 175.709 174.700 -0.103 0.000 1.037 62 T CA 1.147 63.184 62.100 -0.105 0.000 1.144 62 T CB 0.122 68.943 68.868 -0.079 0.000 0.864 62 T HN -0.015 nan 8.240 nan 0.000 0.444 63 R N -0.048 120.379 120.500 -0.122 0.000 3.107 63 R HA 0.165 4.498 4.340 -0.012 0.000 0.224 63 R C -2.727 173.509 176.300 -0.107 0.000 1.734 63 R CA -0.936 55.106 56.100 -0.097 0.000 1.303 63 R CB 0.868 31.136 30.300 -0.054 0.000 1.570 63 R HN 0.162 nan 8.270 nan 0.000 0.606 64 P HA -0.231 nan 4.420 nan 0.000 0.214 64 P C 1.378 178.659 177.300 -0.031 0.000 1.169 64 P CA 2.685 65.684 63.100 -0.167 0.000 0.908 64 P CB 0.148 31.713 31.700 -0.226 0.000 0.791 65 T N -1.547 112.984 114.554 -0.037 0.000 2.668 65 T HA -0.286 4.057 4.350 -0.012 0.000 0.265 65 T C 1.060 175.739 174.700 -0.035 0.000 1.041 65 T CA 1.261 63.346 62.100 -0.025 0.000 1.160 65 T CB -1.728 67.130 68.868 -0.017 0.000 0.857 65 T HN 0.264 nan 8.240 nan 0.000 0.455 66 A N 0.973 123.783 122.820 -0.016 0.000 2.540 66 A HA 0.452 4.764 4.320 -0.012 0.000 0.239 66 A C 1.501 179.083 177.584 -0.003 0.000 1.061 66 A CA -0.089 51.943 52.037 -0.008 0.000 0.758 66 A CB 0.312 19.319 19.000 0.011 0.000 0.991 66 A HN 0.335 nan 8.150 nan 0.000 0.502 67 V N 2.741 122.634 119.914 -0.035 0.000 2.685 67 V HA -0.126 3.986 4.120 -0.012 0.000 0.244 67 V C 2.613 178.748 176.094 0.068 0.000 1.054 67 V CA 1.931 64.214 62.300 -0.029 0.000 1.076 67 V CB -0.765 30.968 31.823 -0.150 0.000 0.725 67 V HN 1.089 nan 8.190 nan 0.000 0.467 68 S N 1.115 116.879 115.700 0.107 0.000 2.382 68 S HA -0.214 4.249 4.470 -0.012 0.000 0.228 68 S C 1.942 176.584 174.600 0.070 0.000 1.027 68 S CA 1.653 59.963 58.200 0.183 0.000 0.991 68 S CB -0.675 62.693 63.200 0.281 0.000 0.823 68 S HN 0.399 nan 8.310 nan 0.000 0.469 69 L N 3.822 125.075 121.223 0.049 0.000 1.941 69 L HA -0.056 4.277 4.340 -0.012 0.000 0.224 69 L C -0.751 176.133 176.870 0.024 0.000 1.081 69 L CA 2.486 57.336 54.840 0.016 0.000 0.784 69 L CB -1.417 40.667 42.059 0.041 0.000 0.894 69 L HN 0.172 nan 8.230 nan 0.000 0.436 70 P HA -0.174 nan 4.420 nan 0.000 0.218 70 P C 0.852 178.207 177.300 0.092 0.000 1.146 70 P CA 1.713 64.931 63.100 0.197 0.000 0.813 70 P CB -0.367 31.554 31.700 0.368 0.000 0.778 71 N N 0.021 118.686 118.700 -0.058 0.000 2.216 71 N HA -0.053 4.680 4.740 -0.012 0.000 0.183 71 N C 1.950 177.391 175.510 -0.116 0.000 1.017 71 N CA 1.354 54.201 53.050 -0.338 0.000 0.861 71 N CB -0.726 37.345 38.487 -0.693 0.000 0.986 71 N HN 0.104 nan 8.380 nan 0.000 0.428 72 A N 1.575 124.269 122.820 -0.209 0.000 1.877 72 A HA -0.076 4.237 4.320 -0.012 0.000 0.216 72 A C 2.085 179.495 177.584 -0.290 0.000 1.186 72 A CA 0.927 52.556 52.037 -0.681 0.000 0.620 72 A CB -0.536 18.006 19.000 -0.763 0.000 0.822 72 A HN 0.101 nan 8.150 nan 0.000 0.443 73 L N -0.229 120.905 121.223 -0.148 0.000 2.046 73 L HA -0.138 4.195 4.340 -0.012 0.000 0.208 73 L C 2.631 179.655 176.870 0.257 0.000 1.077 73 L CA 1.782 56.575 54.840 -0.078 0.000 0.747 73 L CB -1.516 40.293 42.059 -0.418 0.000 0.896 73 L HN 0.435 nan 8.230 nan 0.000 0.432 74 R N -1.482 119.254 120.500 0.394 0.000 2.073 74 R HA -0.232 4.101 4.340 -0.012 0.000 0.234 74 R C 2.258 178.853 176.300 0.492 0.000 1.134 74 R CA 1.555 57.942 56.100 0.478 0.000 0.952 74 R CB -0.682 29.849 30.300 0.386 0.000 0.850 74 R HN 0.238 nan 8.270 nan 0.000 0.433 75 Y N 1.520 122.091 120.300 0.451 0.000 2.069 75 Y HA -0.336 4.207 4.550 -0.013 0.000 0.278 75 Y C 2.226 178.322 175.900 0.326 0.000 1.175 75 Y CA 1.893 60.278 58.100 0.474 0.000 1.134 75 Y CB -0.371 38.431 38.460 0.569 0.000 0.965 75 Y HN -0.210 nan 8.280 nan 0.000 0.498 76 V N -0.215 119.924 119.914 0.374 0.000 2.244 76 V HA -0.342 3.771 4.120 -0.012 0.000 0.244 76 V C 2.374 178.610 176.094 0.237 0.000 1.042 76 V CA 2.087 64.539 62.300 0.254 0.000 1.006 76 V CB -0.690 31.238 31.823 0.174 0.000 0.641 76 V HN 0.405 nan 8.190 nan 0.000 0.446 77 M N -0.370 119.404 119.600 0.290 0.000 2.213 77 M HA -0.161 4.311 4.480 -0.012 0.000 0.263 77 M C 2.172 178.690 176.300 0.364 0.000 1.062 77 M CA 1.867 57.386 55.300 0.364 0.000 1.105 77 M CB -1.555 31.303 32.600 0.430 0.000 1.385 77 M HN 0.584 nan 8.290 nan 0.000 0.417 78 H N 0.517 119.719 119.070 0.221 0.000 2.293 78 H HA -0.051 4.497 4.556 -0.012 0.000 0.300 78 H C 2.078 177.470 175.328 0.107 0.000 1.082 78 H CA 2.127 58.268 56.048 0.154 0.000 1.308 78 H CB 0.016 29.849 29.762 0.118 0.000 1.375 78 H HN 0.268 nan 8.280 nan 0.000 0.495 79 R N -0.558 119.924 120.500 -0.031 0.000 2.148 79 R HA -0.025 4.308 4.340 -0.012 0.000 0.227 79 R C 2.539 178.809 176.300 -0.050 0.000 1.103 79 R CA 0.847 56.880 56.100 -0.112 0.000 0.983 79 R CB -0.245 30.015 30.300 -0.067 0.000 0.874 79 R HN 0.496 nan 8.270 nan 0.000 0.451 80 G N 1.111 109.950 108.800 0.064 0.000 2.404 80 G HA2 -0.281 3.672 3.960 -0.012 0.000 0.214 80 G HA3 -0.281 3.672 3.960 -0.012 0.000 0.214 80 G C 1.303 176.070 174.900 -0.221 0.000 1.189 80 G CA 0.485 45.610 45.100 0.041 0.000 0.789 80 G HN 0.228 nan 8.290 nan 0.000 0.533 81 K N 0.063 120.476 120.400 0.021 0.000 2.097 81 K HA 0.031 4.344 4.320 -0.012 0.000 0.206 81 K C 2.440 178.991 176.600 -0.082 0.000 1.049 81 K CA 0.818 57.112 56.287 0.012 0.000 0.933 81 K CB -0.253 32.464 32.500 0.361 0.000 0.717 81 K HN 0.355 nan 8.250 nan 0.000 0.442 82 I N 0.977 121.457 120.570 -0.150 0.000 2.127 82 I HA -0.310 3.853 4.170 -0.012 0.000 0.241 82 I C 2.500 178.538 176.117 -0.131 0.000 1.075 82 I CA 1.352 62.557 61.300 -0.158 0.000 1.334 82 I CB -0.445 37.414 38.000 -0.236 0.000 1.040 82 I HN 0.311 nan 8.210 nan 0.000 0.405 83 A N 0.270 123.010 122.820 -0.134 0.000 1.851 83 A HA -0.324 3.989 4.320 -0.012 0.000 0.216 83 A C 2.291 179.776 177.584 -0.165 0.000 1.195 83 A CA 1.915 53.881 52.037 -0.117 0.000 0.622 83 A CB -1.368 17.588 19.000 -0.073 0.000 0.831 83 A HN 0.532 nan 8.150 nan 0.000 0.444 84 Y N 1.606 121.671 120.300 -0.393 0.000 2.139 84 Y HA -0.284 4.261 4.550 -0.009 0.000 0.282 84 Y C 2.613 178.325 175.900 -0.312 0.000 1.179 84 Y CA 2.029 59.830 58.100 -0.498 0.000 1.161 84 Y CB -0.480 37.307 38.460 -1.122 0.000 0.970 84 Y HN 0.289 nan 8.280 nan 0.000 0.511 85 S N -1.016 114.502 115.700 -0.303 0.000 2.453 85 S HA -0.115 4.348 4.470 -0.012 0.000 0.231 85 S C 1.785 176.238 174.600 -0.245 0.000 1.005 85 S CA 1.102 59.141 58.200 -0.269 0.000 0.949 85 S CB -0.248 62.901 63.200 -0.086 0.000 0.774 85 S HN 0.428 nan 8.310 nan 0.000 0.510 86 S N 0.518 116.094 115.700 -0.206 0.000 2.701 86 S HA 0.329 4.792 4.470 -0.012 0.000 0.220 86 S C 1.146 175.643 174.600 -0.172 0.000 0.954 86 S CA 0.372 58.479 58.200 -0.154 0.000 0.936 86 S CB -0.064 63.068 63.200 -0.113 0.000 0.777 86 S HN 0.723 nan 8.310 nan 0.000 0.518 87 G N 1.564 110.213 108.800 -0.252 0.000 2.291 87 G HA2 -0.108 3.845 3.960 -0.012 0.000 0.271 87 G HA3 -0.108 3.845 3.960 -0.012 0.000 0.271 87 G C 0.006 174.802 174.900 -0.173 0.000 1.099 87 G CA -0.093 44.870 45.100 -0.228 0.000 0.919 87 G HN 0.772 nan 8.290 nan 0.000 0.496 88 A N -0.368 122.342 122.820 -0.183 0.000 2.340 88 A HA 0.692 5.005 4.320 -0.012 0.000 0.268 88 A C 0.432 177.976 177.584 -0.066 0.000 1.100 88 A CA 0.176 52.151 52.037 -0.103 0.000 0.803 88 A CB 0.678 19.633 19.000 -0.075 0.000 1.043 88 A HN 0.441 nan 8.150 nan 0.000 0.488 89 D N -0.256 120.120 120.400 -0.040 0.000 2.411 89 D HA 0.279 4.912 4.640 -0.012 0.000 0.251 89 D C 1.480 177.783 176.300 0.006 0.000 1.201 89 D CA -0.330 53.658 54.000 -0.020 0.000 0.996 89 D CB 0.551 41.330 40.800 -0.035 0.000 1.101 89 D HN 0.328 nan 8.370 nan 0.000 0.504 90 L N 0.986 122.203 121.223 -0.011 0.000 1.990 90 L HA -0.174 4.159 4.340 -0.012 0.000 0.213 90 L C 1.728 178.497 176.870 -0.168 0.000 1.072 90 L CA 1.864 56.653 54.840 -0.085 0.000 0.755 90 L CB -0.434 41.553 42.059 -0.120 0.000 0.889 90 L HN 0.397 nan 8.230 nan 0.000 0.432 91 E N -0.592 119.547 120.200 -0.102 0.000 2.152 91 E HA -0.193 4.150 4.350 -0.012 0.000 0.192 91 E C 2.182 178.799 176.600 0.027 0.000 0.983 91 E CA 1.049 57.413 56.400 -0.061 0.000 0.818 91 E CB -0.213 29.465 29.700 -0.037 0.000 0.758 91 E HN 0.697 nan 8.360 nan 0.000 0.467 92 Q N 0.196 120.001 119.800 0.009 0.000 2.046 92 Q HA -0.133 4.200 4.340 -0.012 0.000 0.200 92 Q C 2.291 178.364 176.000 0.121 0.000 0.975 92 Q CA 0.925 56.742 55.803 0.023 0.000 0.836 92 Q CB -0.163 28.556 28.738 -0.032 0.000 0.896 92 Q HN 0.127 nan 8.270 nan 0.000 0.428 93 L N 1.135 122.430 121.223 0.121 0.000 2.027 93 L HA -0.178 4.154 4.340 -0.012 0.000 0.206 93 L C 2.420 179.489 176.870 0.332 0.000 1.074 93 L CA 1.792 56.756 54.840 0.207 0.000 0.745 93 L CB -0.518 41.702 42.059 0.269 0.000 0.898 93 L HN 0.072 nan 8.230 nan 0.000 0.433 94 R N -1.421 119.247 120.500 0.280 0.000 2.105 94 R HA -0.262 4.071 4.340 -0.012 0.000 0.239 94 R C 2.348 178.783 176.300 0.225 0.000 1.135 94 R CA 2.051 58.306 56.100 0.258 0.000 0.967 94 R CB -0.658 29.535 30.300 -0.178 0.000 0.861 94 R HN 0.426 nan 8.270 nan 0.000 0.442 95 F N 0.700 120.688 119.950 0.063 0.000 2.113 95 F HA -0.147 4.373 4.527 -0.011 0.000 0.297 95 F C 2.056 177.904 175.800 0.080 0.000 1.103 95 F CA 1.353 59.386 58.000 0.055 0.000 1.248 95 F CB -0.451 38.564 39.000 0.024 0.000 0.999 95 F HN -0.194 nan 8.300 nan 0.000 0.475 96 V N 0.779 120.927 119.914 0.391 0.000 2.332 96 V HA -0.331 3.782 4.120 -0.012 0.000 0.248 96 V C 2.416 178.612 176.094 0.169 0.000 1.055 96 V CA 2.233 64.695 62.300 0.269 0.000 1.038 96 V CB -0.531 31.402 31.823 0.182 0.000 0.651 96 V HN 0.366 nan 8.190 nan 0.000 0.450 97 I N -0.679 120.001 120.570 0.183 0.000 2.133 97 I HA -0.246 3.917 4.170 -0.012 0.000 0.238 97 I C 2.278 178.468 176.117 0.121 0.000 1.074 97 I CA 1.829 63.233 61.300 0.172 0.000 1.342 97 I CB -0.343 37.791 38.000 0.225 0.000 1.053 97 I HN 0.209 nan 8.210 nan 0.000 0.404 98 I N 0.675 121.291 120.570 0.077 0.000 2.145 98 I HA -0.392 3.771 4.170 -0.012 0.000 0.244 98 I C 2.455 178.567 176.117 -0.009 0.000 1.075 98 I CA 1.550 62.857 61.300 0.011 0.000 1.332 98 I CB -0.668 37.292 38.000 -0.067 0.000 1.033 98 I HN 0.391 nan 8.210 nan 0.000 0.410 99 N N 0.865 119.517 118.700 -0.079 0.000 2.069 99 N HA -0.191 4.542 4.740 -0.012 0.000 0.191 99 N C 1.898 177.476 175.510 0.114 0.000 1.031 99 N CA 1.844 54.864 53.050 -0.050 0.000 0.852 99 N CB -0.005 38.432 38.487 -0.084 0.000 1.018 99 N HN 0.380 nan 8.380 nan 0.000 0.423 100 A N 0.852 123.774 122.820 0.170 0.000 1.902 100 A HA 0.021 4.334 4.320 -0.012 0.000 0.217 100 A C 2.378 180.198 177.584 0.394 0.000 1.181 100 A CA 1.796 54.017 52.037 0.308 0.000 0.623 100 A CB -0.758 18.383 19.000 0.235 0.000 0.818 100 A HN 0.411 nan 8.150 nan 0.000 0.443 101 A N -0.101 122.872 122.820 0.255 0.000 1.902 101 A HA -0.171 4.142 4.320 -0.012 0.000 0.217 101 A C 2.121 179.851 177.584 0.244 0.000 1.181 101 A CA 1.840 54.012 52.037 0.225 0.000 0.623 101 A CB -0.431 18.650 19.000 0.136 0.000 0.818 101 A HN 0.537 nan 8.150 nan 0.000 0.443 102 K N -0.704 119.811 120.400 0.191 0.000 2.097 102 K HA -0.154 4.159 4.320 -0.012 0.000 0.205 102 K C 2.109 178.830 176.600 0.201 0.000 1.050 102 K CA 1.415 57.804 56.287 0.170 0.000 0.938 102 K CB -0.108 32.448 32.500 0.094 0.000 0.718 102 K HN 0.703 nan 8.250 nan 0.000 0.442 103 E N 0.213 120.551 120.200 0.230 0.000 2.150 103 E HA -0.188 4.155 4.350 -0.012 0.000 0.193 103 E C 1.751 178.459 176.600 0.181 0.000 0.985 103 E CA 0.777 57.322 56.400 0.241 0.000 0.814 103 E CB -0.014 29.870 29.700 0.306 0.000 0.752 103 E HN 0.241 nan 8.360 nan 0.000 0.466 104 F N 1.011 120.962 119.950 0.003 0.000 2.128 104 F HA -0.031 4.491 4.527 -0.009 0.000 0.295 104 F C 1.868 177.603 175.800 -0.109 0.000 1.100 104 F CA 1.122 58.969 58.000 -0.254 0.000 1.260 104 F CB -0.157 38.659 39.000 -0.306 0.000 1.009 104 F HN -0.035 nan 8.300 nan 0.000 0.476 105 I N -0.124 120.639 120.570 0.322 0.000 2.127 105 I HA -0.365 3.798 4.170 -0.012 0.000 0.241 105 I C 2.501 178.668 176.117 0.084 0.000 1.075 105 I CA 1.985 63.412 61.300 0.212 0.000 1.334 105 I CB -0.769 37.358 38.000 0.211 0.000 1.040 105 I HN 0.228 nan 8.210 nan 0.000 0.405 106 H N 1.098 120.179 119.070 0.019 0.000 2.353 106 H HA -0.168 4.381 4.556 -0.012 0.000 0.300 106 H C 1.964 177.267 175.328 -0.042 0.000 1.090 106 H CA 2.140 58.187 56.048 -0.003 0.000 1.327 106 H CB -0.195 29.578 29.762 0.018 0.000 1.383 106 H HN 0.221 nan 8.280 nan 0.000 0.508 107 N N -0.824 117.768 118.700 -0.180 0.000 2.188 107 N HA -0.143 4.590 4.740 -0.012 0.000 0.184 107 N C 2.022 177.387 175.510 -0.240 0.000 1.018 107 N CA 1.230 54.125 53.050 -0.258 0.000 0.858 107 N CB -0.252 38.094 38.487 -0.235 0.000 0.989 107 N HN 0.302 nan 8.380 nan 0.000 0.426 108 S N 0.198 115.724 115.700 -0.291 0.000 2.419 108 S HA -0.082 4.381 4.470 -0.012 0.000 0.233 108 S C 1.455 176.019 174.600 -0.061 0.000 1.016 108 S CA 1.030 59.130 58.200 -0.166 0.000 0.974 108 S CB -0.199 62.787 63.200 -0.356 0.000 0.786 108 S HN 0.339 nan 8.310 nan 0.000 0.492 109 E N -0.031 120.106 120.200 -0.104 0.000 2.208 109 E HA 0.001 4.344 4.350 -0.012 0.000 0.193 109 E C 1.421 177.964 176.600 -0.095 0.000 0.988 109 E CA 0.609 56.966 56.400 -0.072 0.000 0.828 109 E CB 0.094 29.765 29.700 -0.048 0.000 0.763 109 E HN 0.270 nan 8.360 nan 0.000 0.478 110 K N 0.069 120.369 120.400 -0.167 0.000 2.358 110 K HA 0.237 4.550 4.320 -0.012 0.000 0.197 110 K C 1.444 177.999 176.600 -0.076 0.000 1.025 110 K CA 0.171 56.373 56.287 -0.141 0.000 1.104 110 K CB 0.673 33.037 32.500 -0.227 0.000 0.855 110 K HN 0.021 nan 8.250 nan 0.000 0.531 111 A N 1.559 124.352 122.820 -0.045 0.000 1.851 111 A HA -0.153 4.160 4.320 -0.012 0.000 0.216 111 A C 2.141 179.723 177.584 -0.003 0.000 1.195 111 A CA 1.337 53.368 52.037 -0.011 0.000 0.622 111 A CB -0.669 18.349 19.000 0.030 0.000 0.831 111 A HN 0.223 nan 8.150 nan 0.000 0.444 112 L N -0.986 120.238 121.223 0.001 0.000 2.042 112 L HA -0.228 4.105 4.340 -0.012 0.000 0.210 112 L C 2.707 179.572 176.870 -0.008 0.000 1.076 112 L CA 1.893 56.733 54.840 -0.000 0.000 0.749 112 L CB -0.554 41.508 42.059 0.005 0.000 0.893 112 L HN 0.604 nan 8.230 nan 0.000 0.432 113 E N 0.331 120.518 120.200 -0.021 0.000 2.031 113 E HA -0.224 4.119 4.350 -0.012 0.000 0.193 113 E C 2.398 178.966 176.600 -0.053 0.000 0.994 113 E CA 1.164 57.541 56.400 -0.039 0.000 0.800 113 E CB 0.104 29.776 29.700 -0.048 0.000 0.752 113 E HN 0.369 nan 8.360 nan 0.000 0.447 114 R N 0.101 120.574 120.500 -0.045 0.000 2.081 114 R HA -0.094 4.239 4.340 -0.012 0.000 0.235 114 R C 2.519 178.842 176.300 0.039 0.000 1.131 114 R CA 1.234 57.298 56.100 -0.060 0.000 0.960 114 R CB -0.319 29.995 30.300 0.023 0.000 0.856 114 R HN 0.300 nan 8.270 nan 0.000 0.436 115 I N 0.289 120.916 120.570 0.095 0.000 2.179 115 I HA -0.203 3.960 4.170 -0.012 0.000 0.242 115 I C 2.570 178.740 176.117 0.088 0.000 1.088 115 I CA 1.502 62.883 61.300 0.137 0.000 1.357 115 I CB -0.715 37.325 38.000 0.066 0.000 1.051 115 I HN 0.323 nan 8.210 nan 0.000 0.409 116 G N 0.408 109.223 108.800 0.026 0.000 2.469 116 G HA2 -0.245 3.708 3.960 -0.012 0.000 0.220 116 G HA3 -0.245 3.708 3.960 -0.012 0.000 0.220 116 G C 1.519 176.415 174.900 -0.007 0.000 1.136 116 G CA 0.756 45.861 45.100 0.008 0.000 0.759 116 G HN 0.424 nan 8.290 nan 0.000 0.562 117 E N -0.114 120.044 120.200 -0.070 0.000 2.046 117 E HA -0.030 4.313 4.350 -0.012 0.000 0.190 117 E C 2.282 178.809 176.600 -0.122 0.000 0.982 117 E CA 0.554 56.864 56.400 -0.150 0.000 0.800 117 E CB -0.272 29.247 29.700 -0.301 0.000 0.756 117 E HN 0.460 nan 8.360 nan 0.000 0.449 118 F N 1.221 121.175 119.950 0.007 0.000 2.171 118 F HA -0.055 4.465 4.527 -0.012 0.000 0.300 118 F C 2.486 178.305 175.800 0.033 0.000 1.090 118 F CA 1.334 59.344 58.000 0.016 0.000 1.293 118 F CB -0.859 38.147 39.000 0.011 0.000 1.013 118 F HN 0.066 nan 8.300 nan 0.000 0.486 119 G N -0.731 108.193 108.800 0.207 0.000 2.394 119 G HA2 -0.108 3.845 3.960 -0.012 0.000 0.215 119 G HA3 -0.108 3.845 3.960 -0.012 0.000 0.215 119 G C 1.912 176.881 174.900 0.115 0.000 1.165 119 G CA 0.663 45.853 45.100 0.151 0.000 0.784 119 G HN 0.421 nan 8.290 nan 0.000 0.535 120 A N 0.894 123.760 122.820 0.076 0.000 2.024 120 A HA -0.037 4.276 4.320 -0.012 0.000 0.220 120 A C 2.216 179.833 177.584 0.055 0.000 1.164 120 A CA 1.862 53.933 52.037 0.057 0.000 0.643 120 A CB -0.333 18.683 19.000 0.026 0.000 0.806 120 A HN 0.399 nan 8.150 nan 0.000 0.451 121 K N -0.941 119.495 120.400 0.061 0.000 2.442 121 K HA -0.028 4.285 4.320 -0.012 0.000 0.198 121 K C 0.998 177.635 176.600 0.061 0.000 1.042 121 K CA 0.588 56.908 56.287 0.055 0.000 0.958 121 K CB 0.061 32.604 32.500 0.072 0.000 0.766 121 K HN 0.179 nan 8.250 nan 0.000 0.474 122 R N 0.438 120.991 120.500 0.089 0.000 2.468 122 R HA 0.214 4.547 4.340 -0.012 0.000 0.280 122 R C -0.061 176.283 176.300 0.074 0.000 0.963 122 R CA 0.047 56.197 56.100 0.083 0.000 1.083 122 R CB 0.389 30.796 30.300 0.179 0.000 1.200 122 R HN 0.044 nan 8.270 nan 0.000 0.541 123 I N 1.337 121.948 120.570 0.068 0.000 2.404 123 I HA 0.307 4.470 4.170 -0.012 0.000 0.293 123 I C 0.273 176.415 176.117 0.042 0.000 0.992 123 I CA -0.751 60.590 61.300 0.069 0.000 1.149 123 I CB 1.840 39.891 38.000 0.085 0.000 1.315 123 I HN -0.078 nan 8.210 nan 0.000 0.446 124 E N 2.648 122.869 120.200 0.034 0.000 2.222 124 E HA 0.234 4.577 4.350 -0.012 0.000 0.267 124 E C -1.010 175.612 176.600 0.036 0.000 0.963 124 E CA -0.822 55.590 56.400 0.020 0.000 0.837 124 E CB 1.531 31.232 29.700 0.001 0.000 1.183 124 E HN 0.418 nan 8.360 nan 0.000 0.403 125 D N -0.257 120.159 120.400 0.026 0.000 2.450 125 D HA 0.219 4.852 4.640 -0.012 0.000 0.247 125 D C 0.796 177.121 176.300 0.042 0.000 1.162 125 D CA 1.829 55.850 54.000 0.035 0.000 0.879 125 D CB 0.376 41.185 40.800 0.014 0.000 1.163 125 D HN 0.587 nan 8.370 nan 0.000 0.472 126 G N 3.140 111.979 108.800 0.064 0.000 2.194 126 G HA2 -0.245 3.708 3.960 -0.012 0.000 0.236 126 G HA3 -0.245 3.708 3.960 -0.012 0.000 0.236 126 G C 0.036 174.972 174.900 0.059 0.000 0.987 126 G CA -0.052 45.084 45.100 0.060 0.000 0.635 126 G HN 0.613 nan 8.290 nan 0.000 0.520 127 D N 0.616 121.054 120.400 0.064 0.000 2.458 127 D HA 0.397 5.030 4.640 -0.012 0.000 0.243 127 D C 0.569 176.907 176.300 0.063 0.000 1.146 127 D CA 0.268 54.305 54.000 0.062 0.000 0.877 127 D CB 1.603 42.445 40.800 0.069 0.000 1.176 127 D HN 0.156 nan 8.370 nan 0.000 0.461 128 V N 4.449 124.394 119.914 0.052 0.000 2.407 128 V HA 0.345 4.458 4.120 -0.012 0.000 0.278 128 V C 0.481 176.602 176.094 0.046 0.000 1.037 128 V CA -0.528 61.796 62.300 0.039 0.000 0.900 128 V CB 1.042 32.881 31.823 0.027 0.000 0.983 128 V HN 0.327 nan 8.190 nan 0.000 0.459 129 I N 5.542 126.136 120.570 0.041 0.000 2.465 129 I HA 0.492 4.655 4.170 -0.012 0.000 0.291 129 I C -0.186 175.951 176.117 0.034 0.000 1.014 129 I CA -0.306 61.023 61.300 0.048 0.000 1.093 129 I CB 1.807 39.841 38.000 0.057 0.000 1.267 129 I HN 0.523 nan 8.210 nan 0.000 0.431 130 M N 5.542 125.164 119.600 0.036 0.000 2.336 130 M HA 0.476 4.949 4.480 -0.012 0.000 0.342 130 M C -0.484 175.841 176.300 0.042 0.000 1.128 130 M CA 0.088 55.406 55.300 0.031 0.000 1.016 130 M CB 1.760 34.374 32.600 0.024 0.000 1.665 130 M HN 0.722 nan 8.290 nan 0.000 0.445 131 T N 1.419 116.005 114.554 0.053 0.000 2.742 131 T HA 0.589 4.932 4.350 -0.012 0.000 0.282 131 T C -1.944 172.841 174.700 0.141 0.000 1.025 131 T CA -0.342 61.804 62.100 0.077 0.000 1.020 131 T CB 1.336 70.240 68.868 0.060 0.000 1.317 131 T HN 0.838 nan 8.240 nan 0.000 0.538 132 H N -0.969 118.107 119.070 0.010 0.000 3.046 132 H HA 0.554 5.103 4.556 -0.012 0.000 0.363 132 H C 0.147 175.495 175.328 0.034 0.000 1.203 132 H CA 0.224 56.280 56.048 0.013 0.000 1.169 132 H CB 1.106 30.873 29.762 0.009 0.000 1.851 132 H HN 1.040 nan 8.280 nan 0.000 0.546 133 C N 1.990 121.049 119.300 -0.401 0.000 0.168 133 C HA -0.210 4.242 4.460 -0.012 0.000 0.017 133 C C -0.232 174.770 174.990 0.019 0.000 0.171 133 C CA 0.966 59.852 59.018 -0.219 0.000 0.499 133 C CB -1.414 26.232 27.740 -0.156 0.000 3.212 133 C HN 1.009 nan 8.230 nan 0.000 1.118 134 H N 0.942 119.993 119.070 -0.033 0.000 2.448 134 H HA 0.482 5.031 4.556 -0.012 0.000 0.237 134 H C -0.375 174.966 175.328 0.021 0.000 1.391 134 H CA 0.736 56.789 56.048 0.008 0.000 1.477 134 H CB 0.450 30.223 29.762 0.019 0.000 1.520 134 H HN 0.756 nan 8.280 nan 0.000 0.502 135 S N 3.430 119.007 115.700 -0.205 0.000 2.452 135 S HA 0.158 4.621 4.470 -0.012 0.000 0.284 135 S C 1.160 175.617 174.600 -0.239 0.000 1.171 135 S CA -0.574 57.526 58.200 -0.167 0.000 1.064 135 S CB 0.888 64.047 63.200 -0.069 0.000 0.967 135 S HN 0.734 nan 8.310 nan 0.000 0.484 136 K N 3.605 123.891 120.400 -0.190 0.000 2.057 136 K HA -0.106 4.207 4.320 -0.012 0.000 0.207 136 K C 2.257 178.816 176.600 -0.067 0.000 1.049 136 K CA 1.511 57.722 56.287 -0.127 0.000 0.931 136 K CB -0.295 32.180 32.500 -0.041 0.000 0.714 136 K HN 0.740 nan 8.250 nan 0.000 0.440 137 A N 1.452 124.242 122.820 -0.050 0.000 1.873 137 A HA -0.091 4.222 4.320 -0.012 0.000 0.215 137 A C 2.377 179.950 177.584 -0.019 0.000 1.186 137 A CA 1.766 53.787 52.037 -0.027 0.000 0.616 137 A CB -0.705 18.279 19.000 -0.027 0.000 0.823 137 A HN 0.325 nan 8.150 nan 0.000 0.442 138 A N -0.034 122.769 122.820 -0.029 0.000 1.877 138 A HA -0.101 4.212 4.320 -0.012 0.000 0.216 138 A C 2.114 179.696 177.584 -0.004 0.000 1.186 138 A CA 1.595 53.626 52.037 -0.010 0.000 0.620 138 A CB -0.640 18.353 19.000 -0.012 0.000 0.822 138 A HN 0.495 nan 8.150 nan 0.000 0.443 139 I N -0.685 119.868 120.570 -0.029 0.000 2.394 139 I HA -0.197 3.966 4.170 -0.012 0.000 0.251 139 I C 2.783 178.907 176.117 0.011 0.000 1.136 139 I CA 1.344 62.643 61.300 -0.001 0.000 1.425 139 I CB -0.199 37.788 38.000 -0.022 0.000 1.079 139 I HN 0.408 nan 8.210 nan 0.000 0.425 140 S N 0.488 116.186 115.700 -0.004 0.000 2.382 140 S HA -0.143 4.320 4.470 -0.012 0.000 0.228 140 S C 2.104 176.706 174.600 0.004 0.000 1.027 140 S CA 1.366 59.562 58.200 -0.007 0.000 0.991 140 S CB -0.198 62.998 63.200 -0.008 0.000 0.823 140 S HN 0.244 nan 8.310 nan 0.000 0.469 141 V N 2.057 121.984 119.914 0.021 0.000 2.343 141 V HA -0.190 3.923 4.120 -0.012 0.000 0.247 141 V C 2.434 178.559 176.094 0.052 0.000 1.051 141 V CA 2.180 64.504 62.300 0.041 0.000 1.036 141 V CB -0.617 31.238 31.823 0.055 0.000 0.654 141 V HN 0.542 nan 8.190 nan 0.000 0.451 142 M N -0.751 118.881 119.600 0.052 0.000 2.156 142 M HA -0.150 4.323 4.480 -0.012 0.000 0.264 142 M C 2.279 178.634 176.300 0.091 0.000 1.067 142 M CA 1.776 57.120 55.300 0.072 0.000 1.131 142 M CB -0.475 32.160 32.600 0.058 0.000 1.368 142 M HN 0.196 nan 8.290 nan 0.000 0.416 143 K N -0.243 120.179 120.400 0.038 0.000 2.057 143 K HA -0.070 4.243 4.320 -0.012 0.000 0.206 143 K C 1.982 178.612 176.600 0.049 0.000 1.050 143 K CA 1.660 57.943 56.287 -0.008 0.000 0.935 143 K CB -0.331 32.039 32.500 -0.217 0.000 0.715 143 K HN 0.278 nan 8.250 nan 0.000 0.439 144 T N 1.142 115.707 114.554 0.017 0.000 2.746 144 T HA -0.163 4.180 4.350 -0.012 0.000 0.267 144 T C 1.993 176.715 174.700 0.037 0.000 1.039 144 T CA 1.441 63.546 62.100 0.007 0.000 1.142 144 T CB -0.238 68.623 68.868 -0.011 0.000 0.866 144 T HN 0.329 nan 8.240 nan 0.000 0.444 145 A N 1.093 123.960 122.820 0.078 0.000 1.898 145 A HA -0.072 4.241 4.320 -0.012 0.000 0.216 145 A C 2.151 179.812 177.584 0.129 0.000 1.181 145 A CA 1.124 53.214 52.037 0.090 0.000 0.620 145 A CB -1.076 17.991 19.000 0.111 0.000 0.819 145 A HN 0.757 nan 8.150 nan 0.000 0.442 146 W N 1.088 122.378 121.300 -0.016 0.000 2.335 146 W HA -0.193 4.460 4.660 -0.012 0.000 0.311 146 W C 1.526 178.032 176.519 -0.022 0.000 1.213 146 W CA 1.911 59.250 57.345 -0.010 0.000 1.274 146 W CB -0.149 29.310 29.460 -0.002 0.000 1.148 146 W HN 0.515 nan 8.180 nan 0.000 0.498 147 E N 0.017 120.201 120.200 -0.026 0.000 2.409 147 E HA -0.205 4.138 4.350 -0.012 0.000 0.198 147 E C 1.875 178.386 176.600 -0.148 0.000 1.024 147 E CA 0.738 57.053 56.400 -0.141 0.000 0.861 147 E CB -0.221 29.447 29.700 -0.053 0.000 0.788 147 E HN 0.523 nan 8.360 nan 0.000 0.521 148 Q N -0.640 119.094 119.800 -0.110 0.000 2.403 148 Q HA 0.077 4.410 4.340 -0.012 0.000 0.203 148 Q C 1.008 176.930 176.000 -0.131 0.000 0.932 148 Q CA 0.434 56.180 55.803 -0.095 0.000 0.945 148 Q CB 0.820 29.526 28.738 -0.052 0.000 1.045 148 Q HN 0.383 nan 8.270 nan 0.000 0.511 149 G N 1.399 110.065 108.800 -0.223 0.000 2.176 149 G HA2 -0.266 3.687 3.960 -0.012 0.000 0.232 149 G HA3 -0.266 3.687 3.960 -0.012 0.000 0.232 149 G C -0.055 174.713 174.900 -0.220 0.000 0.986 149 G CA -0.307 44.634 45.100 -0.265 0.000 0.643 149 G HN 0.191 nan 8.290 nan 0.000 0.522 150 K N 0.870 121.191 120.400 -0.131 0.000 2.368 150 K HA 0.378 4.690 4.320 -0.012 0.000 0.282 150 K C -0.398 176.231 176.600 0.048 0.000 1.035 150 K CA -0.121 56.155 56.287 -0.019 0.000 0.973 150 K CB 0.637 33.166 32.500 0.049 0.000 0.957 150 K HN 0.191 nan 8.250 nan 0.000 0.474 151 D N 4.503 124.955 120.400 0.087 0.000 2.411 151 D HA 0.164 4.797 4.640 -0.012 0.000 0.225 151 D C -0.625 175.834 176.300 0.264 0.000 1.156 151 D CA -0.369 53.764 54.000 0.223 0.000 0.874 151 D CB 0.109 40.983 40.800 0.124 0.000 1.034 151 D HN 0.383 nan 8.370 nan 0.000 0.502 152 I N -0.325 120.479 120.570 0.391 0.000 2.797 152 I HA 0.599 4.762 4.170 -0.012 0.000 0.307 152 I C -0.826 175.351 176.117 0.100 0.000 1.033 152 I CA -1.098 60.327 61.300 0.209 0.000 1.071 152 I CB 2.180 40.297 38.000 0.195 0.000 1.255 152 I HN 0.010 nan 8.210 nan 0.000 0.445 153 K N 3.972 124.401 120.400 0.048 0.000 2.471 153 K HA 0.620 4.933 4.320 -0.012 0.000 0.252 153 K C -1.838 174.756 176.600 -0.010 0.000 0.938 153 K CA -0.603 55.681 56.287 -0.005 0.000 0.796 153 K CB 2.382 34.886 32.500 0.006 0.000 1.161 153 K HN 0.645 nan 8.250 nan 0.000 0.425 154 V N 5.957 125.851 119.914 -0.033 0.000 2.370 154 V HA 0.374 4.487 4.120 -0.012 0.000 0.283 154 V C 0.205 176.287 176.094 -0.020 0.000 1.023 154 V CA -0.812 61.479 62.300 -0.016 0.000 0.857 154 V CB 1.278 33.094 31.823 -0.011 0.000 0.985 154 V HN 0.706 nan 8.190 nan 0.000 0.443 155 I N 5.184 125.742 120.570 -0.020 0.000 2.337 155 I HA 0.242 4.405 4.170 -0.012 0.000 0.291 155 I C -0.282 175.827 176.117 -0.013 0.000 1.046 155 I CA -0.217 61.058 61.300 -0.042 0.000 1.324 155 I CB 1.334 39.303 38.000 -0.051 0.000 1.409 155 I HN 0.300 nan 8.210 nan 0.000 0.494 156 V N 5.844 125.751 119.914 -0.012 0.000 2.350 156 V HA 0.187 4.300 4.120 -0.012 0.000 0.276 156 V C 0.497 176.524 176.094 -0.111 0.000 1.028 156 V CA -0.613 61.687 62.300 0.001 0.000 0.860 156 V CB 1.577 33.451 31.823 0.086 0.000 0.990 156 V HN 0.811 nan 8.190 nan 0.000 0.453 157 T N 0.760 115.287 114.554 -0.045 0.000 2.884 157 T HA 0.195 4.538 4.350 -0.012 0.000 0.298 157 T C 1.074 175.683 174.700 -0.151 0.000 0.998 157 T CA -0.299 61.760 62.100 -0.068 0.000 1.124 157 T CB 1.351 70.309 68.868 0.149 0.000 0.931 157 T HN 0.780 nan 8.240 nan 0.000 0.531 158 E N 2.410 122.414 120.200 -0.325 0.000 2.114 158 E HA -0.219 4.124 4.350 -0.012 0.000 0.199 158 E C 0.023 176.611 176.600 -0.020 0.000 1.008 158 E CA 1.619 57.891 56.400 -0.213 0.000 0.810 158 E CB -0.491 29.148 29.700 -0.101 0.000 0.739 158 E HN 0.958 nan 8.360 nan 0.000 0.456 159 T N 0.936 115.459 114.554 -0.051 0.000 3.860 159 T HA -0.186 4.157 4.350 -0.012 0.000 0.378 159 T C -0.126 174.460 174.700 -0.191 0.000 0.761 159 T CA 0.632 62.647 62.100 -0.142 0.000 2.004 159 T CB -1.271 67.401 68.868 -0.326 0.000 1.778 159 T HN 0.290 nan 8.240 nan 0.000 0.801 160 R N 1.420 121.774 120.500 -0.244 0.000 2.774 160 R HA 0.148 4.481 4.340 -0.012 0.000 0.269 160 R C -0.878 175.247 176.300 -0.290 0.000 1.068 160 R CA -1.039 54.784 56.100 -0.461 0.000 1.180 160 R CB 0.222 30.245 30.300 -0.461 0.000 1.077 160 R HN 0.245 nan 8.270 nan 0.000 0.513 161 P HA -0.008 nan 4.420 nan 0.000 0.226 161 P C 0.203 177.118 177.300 -0.643 0.000 1.161 161 P CA 0.931 63.745 63.100 -0.476 0.000 0.804 161 P CB 0.342 31.889 31.700 -0.255 0.000 0.829 162 K N -0.642 119.555 120.400 -0.339 0.000 2.551 162 K HA -0.044 4.269 4.320 -0.012 0.000 0.192 162 K C -0.109 176.533 176.600 0.071 0.000 1.027 162 K CA 0.091 56.313 56.287 -0.109 0.000 1.059 162 K CB -0.717 31.768 32.500 -0.025 0.000 0.831 162 K HN 0.246 nan 8.250 nan 0.000 0.508 163 W N 0.643 121.949 121.300 0.009 0.000 5.770 163 W HA -0.256 4.396 4.660 -0.012 0.000 0.389 163 W C 0.682 177.219 176.519 0.031 0.000 1.469 163 W CA 0.031 57.399 57.345 0.039 0.000 0.975 163 W CB -2.766 26.721 29.460 0.046 0.000 2.622 163 W HN 0.191 nan 8.180 nan 0.000 1.500 164 Q N 0.491 120.370 119.800 0.132 0.000 2.226 164 Q HA -0.035 4.298 4.340 -0.012 0.000 0.204 164 Q C 2.462 178.545 176.000 0.138 0.000 0.975 164 Q CA 1.964 57.825 55.803 0.097 0.000 0.866 164 Q CB -0.695 28.075 28.738 0.054 0.000 0.915 164 Q HN 0.551 nan 8.270 nan 0.000 0.440 165 G N 0.696 109.597 108.800 0.168 0.000 2.475 165 G HA2 -0.308 3.645 3.960 -0.012 0.000 0.220 165 G HA3 -0.308 3.645 3.960 -0.012 0.000 0.220 165 G C 1.176 176.300 174.900 0.372 0.000 1.125 165 G CA 0.828 46.066 45.100 0.231 0.000 0.755 165 G HN 0.293 nan 8.290 nan 0.000 0.565 166 K N -0.241 120.369 120.400 0.351 0.000 2.097 166 K HA 0.056 4.369 4.320 -0.012 0.000 0.206 166 K C 2.395 179.023 176.600 0.046 0.000 1.049 166 K CA 0.845 57.222 56.287 0.150 0.000 0.933 166 K CB -0.174 32.369 32.500 0.072 0.000 0.717 166 K HN 0.358 nan 8.250 nan 0.000 0.442 167 I N 0.577 121.166 120.570 0.031 0.000 2.233 167 I HA -0.234 3.929 4.170 -0.012 0.000 0.243 167 I C 2.146 178.277 176.117 0.023 0.000 1.093 167 I CA 1.212 62.469 61.300 -0.073 0.000 1.380 167 I CB -0.456 37.372 38.000 -0.287 0.000 1.067 167 I HN 0.135 nan 8.210 nan 0.000 0.413 168 T N 0.911 115.562 114.554 0.162 0.000 2.746 168 T HA -0.136 4.206 4.350 -0.012 0.000 0.267 168 T C 2.078 176.843 174.700 0.108 0.000 1.039 168 T CA 1.414 63.647 62.100 0.221 0.000 1.142 168 T CB -0.323 68.673 68.868 0.213 0.000 0.866 168 T HN 0.456 nan 8.240 nan 0.000 0.444 169 A N 1.936 124.825 122.820 0.114 0.000 1.865 169 A HA -0.156 4.157 4.320 -0.012 0.000 0.217 169 A C 2.280 179.849 177.584 -0.024 0.000 1.191 169 A CA 1.703 53.786 52.037 0.075 0.000 0.623 169 A CB -0.493 18.592 19.000 0.141 0.000 0.826 169 A HN 0.443 nan 8.150 nan 0.000 0.444 170 K N -0.742 119.628 120.400 -0.051 0.000 2.032 170 K HA -0.197 4.116 4.320 -0.012 0.000 0.209 170 K C 2.208 178.709 176.600 -0.165 0.000 1.048 170 K CA 1.622 57.846 56.287 -0.106 0.000 0.927 170 K CB -0.179 32.258 32.500 -0.106 0.000 0.712 170 K HN 0.708 nan 8.250 nan 0.000 0.441 171 E N 1.077 121.187 120.200 -0.148 0.000 2.051 171 E HA -0.185 4.158 4.350 -0.012 0.000 0.192 171 E C 2.035 178.341 176.600 -0.490 0.000 0.991 171 E CA 0.949 57.179 56.400 -0.282 0.000 0.799 171 E CB 0.031 29.700 29.700 -0.052 0.000 0.748 171 E HN 0.208 nan 8.360 nan 0.000 0.449 172 L N 0.235 121.353 121.223 -0.175 0.000 2.093 172 L HA -0.112 4.221 4.340 -0.012 0.000 0.208 172 L C 2.647 179.408 176.870 -0.182 0.000 1.085 172 L CA 0.925 55.721 54.840 -0.073 0.000 0.755 172 L CB -0.392 41.660 42.059 -0.012 0.000 0.904 172 L HN 0.221 nan 8.230 nan 0.000 0.435 173 A N 0.199 122.908 122.820 -0.185 0.000 1.898 173 A HA -0.208 4.105 4.320 -0.012 0.000 0.216 173 A C 2.514 179.993 177.584 -0.176 0.000 1.181 173 A CA 1.820 53.755 52.037 -0.170 0.000 0.620 173 A CB -0.718 18.209 19.000 -0.123 0.000 0.819 173 A HN 0.509 nan 8.150 nan 0.000 0.442 174 S N -1.087 114.466 115.700 -0.245 0.000 2.419 174 S HA -0.199 4.263 4.470 -0.012 0.000 0.235 174 S C 1.613 176.135 174.600 -0.130 0.000 1.019 174 S CA 1.478 59.549 58.200 -0.214 0.000 0.982 174 S CB -0.793 62.239 63.200 -0.281 0.000 0.789 174 S HN 0.557 nan 8.310 nan 0.000 0.490 175 Y N 2.029 122.302 120.300 -0.045 0.000 2.583 175 Y HA 0.376 4.918 4.550 -0.012 0.000 0.293 175 Y C 2.186 178.098 175.900 0.020 0.000 1.157 175 Y CA -0.467 57.635 58.100 0.002 0.000 1.315 175 Y CB -0.721 37.721 38.460 -0.029 0.000 1.021 175 Y HN 0.470 nan 8.280 nan 0.000 0.536 176 G N -0.090 108.721 108.800 0.018 0.000 2.179 176 G HA2 -0.247 3.706 3.960 -0.012 0.000 0.220 176 G HA3 -0.247 3.706 3.960 -0.012 0.000 0.220 176 G C 0.117 174.786 174.900 -0.385 0.000 0.990 176 G CA -0.205 44.902 45.100 0.011 0.000 0.646 176 G HN 0.236 nan 8.290 nan 0.000 0.517 177 I N 3.796 123.922 120.570 -0.740 0.000 2.452 177 I HA 0.228 4.391 4.170 -0.012 0.000 0.287 177 I C -1.398 174.461 176.117 -0.429 0.000 1.079 177 I CA -1.819 58.893 61.300 -0.980 0.000 1.387 177 I CB 0.819 38.340 38.000 -0.798 0.000 1.404 177 I HN -0.041 nan 8.210 nan 0.000 0.522 178 P HA 0.068 nan 4.420 nan 0.000 0.267 178 P C -0.688 176.542 177.300 -0.115 0.000 1.205 178 P CA 0.096 63.112 63.100 -0.140 0.000 0.765 178 P CB 1.131 32.791 31.700 -0.067 0.000 0.828 179 V N 5.444 125.312 119.914 -0.078 0.000 2.656 179 V HA 0.425 4.538 4.120 -0.012 0.000 0.307 179 V C 0.384 176.466 176.094 -0.019 0.000 1.051 179 V CA -0.715 61.558 62.300 -0.044 0.000 0.893 179 V CB 2.136 33.942 31.823 -0.028 0.000 0.999 179 V HN 0.397 nan 8.190 nan 0.000 0.426 180 I N 4.277 124.836 120.570 -0.019 0.000 2.389 180 I HA 0.395 4.558 4.170 -0.012 0.000 0.288 180 I C -1.302 174.830 176.117 0.026 0.000 0.999 180 I CA -0.647 60.632 61.300 -0.034 0.000 1.129 180 I CB 1.545 39.463 38.000 -0.138 0.000 1.288 180 I HN 0.629 nan 8.210 nan 0.000 0.444 181 Y N 8.002 128.267 120.300 -0.059 0.000 2.341 181 Y HA 0.655 5.197 4.550 -0.012 0.000 0.337 181 Y C -0.548 175.353 175.900 0.002 0.000 1.014 181 Y CA -0.549 57.543 58.100 -0.014 0.000 1.111 181 Y CB 1.262 39.724 38.460 0.003 0.000 1.194 181 Y HN 0.321 nan 8.280 nan 0.000 0.462 182 V N 3.938 123.660 119.914 -0.320 0.000 3.078 182 V HA 0.620 4.733 4.120 -0.012 0.000 0.311 182 V C -1.103 174.850 176.094 -0.235 0.000 1.138 182 V CA -1.196 61.023 62.300 -0.134 0.000 1.007 182 V CB 1.071 32.915 31.823 0.036 0.000 1.045 182 V HN 0.609 nan 8.190 nan 0.000 0.432 183 V N 1.765 121.659 119.914 -0.034 0.000 2.811 183 V HA 0.170 4.283 4.120 -0.012 0.000 0.302 183 V C 1.394 177.483 176.094 -0.008 0.000 1.063 183 V CA 0.549 62.844 62.300 -0.008 0.000 1.088 183 V CB 1.102 32.963 31.823 0.063 0.000 0.982 183 V HN 1.090 nan 8.190 nan 0.000 0.485 184 D N 2.440 122.835 120.400 -0.009 0.000 2.172 184 D HA -0.146 4.487 4.640 -0.012 0.000 0.196 184 D C 2.082 178.384 176.300 0.003 0.000 0.999 184 D CA 1.881 55.887 54.000 0.009 0.000 0.856 184 D CB 0.088 40.905 40.800 0.027 0.000 0.934 184 D HN 0.609 nan 8.370 nan 0.000 0.453 185 S N 0.020 115.723 115.700 0.004 0.000 2.500 185 S HA -0.073 4.390 4.470 -0.012 0.000 0.239 185 S C 1.801 176.399 174.600 -0.003 0.000 0.989 185 S CA 0.756 58.953 58.200 -0.004 0.000 0.951 185 S CB 0.053 63.248 63.200 -0.008 0.000 0.759 185 S HN 0.361 nan 8.310 nan 0.000 0.523 186 A N 0.493 123.332 122.820 0.030 0.000 2.275 186 A HA 0.603 4.916 4.320 -0.012 0.000 0.212 186 A C 2.051 179.690 177.584 0.092 0.000 1.201 186 A CA 0.738 52.809 52.037 0.057 0.000 0.843 186 A CB -0.450 18.661 19.000 0.184 0.000 0.873 186 A HN 0.420 nan 8.150 nan 0.000 0.492 187 A N 0.924 123.776 122.820 0.054 0.000 1.917 187 A HA -0.245 4.067 4.320 -0.012 0.000 0.219 187 A C 2.194 179.770 177.584 -0.014 0.000 1.182 187 A CA 1.944 53.998 52.037 0.029 0.000 0.633 187 A CB -0.466 18.518 19.000 -0.026 0.000 0.819 187 A HN 0.590 nan 8.150 nan 0.000 0.448 188 R N -1.712 118.771 120.500 -0.027 0.000 2.066 188 R HA -0.191 4.142 4.340 -0.012 0.000 0.232 188 R C 2.210 178.446 176.300 -0.106 0.000 1.131 188 R CA 1.810 57.878 56.100 -0.054 0.000 0.955 188 R CB -0.547 29.755 30.300 0.004 0.000 0.851 188 R HN 0.676 nan 8.270 nan 0.000 0.432 189 H N -0.812 118.127 119.070 -0.219 0.000 2.390 189 H HA -0.194 4.355 4.556 -0.012 0.000 0.298 189 H C 0.719 175.763 175.328 -0.473 0.000 1.106 189 H CA 2.300 58.123 56.048 -0.374 0.000 1.297 189 H CB -0.042 29.401 29.762 -0.530 0.000 1.375 189 H HN 0.322 nan 8.280 nan 0.000 0.509 190 Y N -1.705 118.549 120.300 -0.078 0.000 2.457 190 Y HA 0.104 4.647 4.550 -0.012 0.000 0.263 190 Y C 1.888 177.686 175.900 -0.171 0.000 1.164 190 Y CA 0.182 58.203 58.100 -0.132 0.000 1.274 190 Y CB 0.006 38.441 38.460 -0.041 0.000 1.097 190 Y HN 0.257 nan 8.280 nan 0.000 0.523 191 M N 0.690 120.188 119.600 -0.170 0.000 2.296 191 M HA -0.119 4.354 4.480 -0.012 0.000 0.265 191 M C 1.563 177.659 176.300 -0.339 0.000 1.064 191 M CA 1.629 56.760 55.300 -0.283 0.000 1.109 191 M CB -0.252 32.057 32.600 -0.485 0.000 1.396 191 M HN -0.001 nan 8.290 nan 0.000 0.430 192 K N -0.103 120.085 120.400 -0.353 0.000 2.280 192 K HA -0.091 4.222 4.320 -0.012 0.000 0.202 192 K C 1.405 177.978 176.600 -0.045 0.000 1.047 192 K CA 1.571 57.764 56.287 -0.155 0.000 0.942 192 K CB -0.435 31.998 32.500 -0.112 0.000 0.739 192 K HN 0.593 nan 8.250 nan 0.000 0.457 193 M N -1.227 118.357 119.600 -0.025 0.000 2.496 193 M HA 0.239 4.712 4.480 -0.012 0.000 0.330 193 M C -0.617 175.696 176.300 0.022 0.000 1.133 193 M CA -0.171 55.140 55.300 0.018 0.000 0.964 193 M CB 0.890 33.520 32.600 0.050 0.000 1.401 193 M HN -0.330 nan 8.290 nan 0.000 0.520 194 T N 1.055 115.615 114.554 0.009 0.000 2.829 194 T HA 0.297 4.640 4.350 -0.012 0.000 0.282 194 T C 0.188 174.913 174.700 0.042 0.000 0.990 194 T CA -0.575 61.538 62.100 0.022 0.000 1.028 194 T CB 1.731 70.605 68.868 0.010 0.000 0.951 194 T HN 0.206 nan 8.240 nan 0.000 0.460 195 D N 1.705 122.138 120.400 0.057 0.000 2.324 195 D HA 0.147 4.780 4.640 -0.012 0.000 0.212 195 D C 0.361 176.731 176.300 0.116 0.000 0.984 195 D CA 0.734 54.780 54.000 0.075 0.000 0.885 195 D CB 0.640 41.477 40.800 0.063 0.000 0.996 195 D HN 0.304 nan 8.370 nan 0.000 0.505 196 K N -0.374 120.093 120.400 0.112 0.000 2.536 196 K HA 0.509 4.822 4.320 -0.012 0.000 0.269 196 K C -1.451 175.208 176.600 0.097 0.000 0.965 196 K CA -0.573 55.804 56.287 0.149 0.000 0.860 196 K CB 3.616 36.221 32.500 0.175 0.000 1.423 196 K HN -0.316 nan 8.250 nan 0.000 0.438 197 V N 2.208 122.173 119.914 0.084 0.000 2.443 197 V HA 0.485 4.598 4.120 -0.012 0.000 0.293 197 V C -1.220 174.894 176.094 0.033 0.000 1.021 197 V CA -0.815 61.510 62.300 0.042 0.000 0.848 197 V CB 1.726 33.556 31.823 0.012 0.000 0.998 197 V HN 0.456 nan 8.190 nan 0.000 0.424 198 V N 6.579 126.517 119.914 0.040 0.000 2.443 198 V HA 0.594 4.707 4.120 -0.012 0.000 0.293 198 V C -0.142 175.970 176.094 0.030 0.000 1.021 198 V CA -0.250 62.070 62.300 0.034 0.000 0.848 198 V CB 1.526 33.379 31.823 0.050 0.000 0.998 198 V HN 0.846 nan 8.190 nan 0.000 0.424 199 M N 2.322 121.931 119.600 0.016 0.000 2.691 199 M HA 0.725 5.198 4.480 -0.012 0.000 0.293 199 M C 0.656 176.956 176.300 -0.001 0.000 1.259 199 M CA -0.457 54.858 55.300 0.025 0.000 0.827 199 M CB 2.511 35.137 32.600 0.044 0.000 1.753 199 M HN 0.705 nan 8.290 nan 0.000 0.465 200 G N 0.250 109.049 108.800 -0.002 0.000 2.641 200 G HA2 0.877 4.830 3.960 -0.012 0.000 0.239 200 G HA3 0.877 4.830 3.960 -0.012 0.000 0.239 200 G C -1.573 173.296 174.900 -0.053 0.000 1.402 200 G CA -0.524 44.558 45.100 -0.030 0.000 1.046 200 G HN 0.856 nan 8.290 nan 0.000 0.565 201 A N -1.596 121.174 122.820 -0.083 0.000 2.566 201 A HA 0.567 4.880 4.320 -0.012 0.000 0.297 201 A C -0.141 177.342 177.584 -0.168 0.000 1.059 201 A CA 0.081 52.034 52.037 -0.139 0.000 0.691 201 A CB 1.601 20.492 19.000 -0.183 0.000 1.282 201 A HN 0.583 nan 8.150 nan 0.000 0.401 202 D N 0.606 120.847 120.400 -0.265 0.000 2.240 202 D HA 0.184 4.817 4.640 -0.012 0.000 0.206 202 D C 0.653 176.770 176.300 -0.304 0.000 0.963 202 D CA 1.750 55.556 54.000 -0.325 0.000 0.863 202 D CB 0.271 40.647 40.800 -0.706 0.000 0.973 202 D HN 0.849 nan 8.370 nan 0.000 0.501 203 S N -0.882 114.618 115.700 -0.333 0.000 2.567 203 S HA 0.488 4.951 4.470 -0.012 0.000 0.270 203 S C -1.328 173.083 174.600 -0.315 0.000 1.152 203 S CA -1.110 56.912 58.200 -0.296 0.000 0.835 203 S CB 1.351 64.356 63.200 -0.325 0.000 1.115 203 S HN -0.001 nan 8.310 nan 0.000 0.459 204 I N 2.663 123.017 120.570 -0.361 0.000 2.465 204 I HA 0.451 4.614 4.170 -0.012 0.000 0.291 204 I C 0.952 176.891 176.117 -0.296 0.000 1.014 204 I CA -0.186 60.834 61.300 -0.465 0.000 1.093 204 I CB 1.749 39.136 38.000 -1.021 0.000 1.267 204 I HN 1.069 nan 8.210 nan 0.000 0.431 205 T N 1.891 116.324 114.554 -0.201 0.000 2.816 205 T HA 0.210 4.552 4.350 -0.012 0.000 0.282 205 T C 1.306 175.947 174.700 -0.099 0.000 0.993 205 T CA -0.427 61.610 62.100 -0.106 0.000 0.994 205 T CB 1.657 70.477 68.868 -0.080 0.000 1.025 205 T HN 0.330 nan 8.240 nan 0.000 0.529 206 V N 1.385 121.236 119.914 -0.105 0.000 2.546 206 V HA -0.148 3.965 4.120 -0.012 0.000 0.254 206 V C 1.675 177.759 176.094 -0.018 0.000 1.076 206 V CA 2.040 64.280 62.300 -0.099 0.000 1.087 206 V CB -0.941 30.770 31.823 -0.187 0.000 0.674 206 V HN 0.836 nan 8.190 nan 0.000 0.470 207 N N -0.497 118.188 118.700 -0.025 0.000 2.236 207 N HA 0.188 4.921 4.740 -0.012 0.000 0.196 207 N C 1.310 176.819 175.510 -0.001 0.000 1.114 207 N CA 0.951 54.005 53.050 0.007 0.000 0.859 207 N CB 1.111 39.596 38.487 -0.004 0.000 0.982 207 N HN 0.616 nan 8.380 nan 0.000 0.493 208 G N 0.357 109.126 108.800 -0.052 0.000 2.159 208 G HA2 -0.220 3.733 3.960 -0.012 0.000 0.227 208 G HA3 -0.220 3.733 3.960 -0.012 0.000 0.227 208 G C 0.223 175.049 174.900 -0.124 0.000 0.986 208 G CA 0.042 45.088 45.100 -0.091 0.000 0.651 208 G HN 0.549 nan 8.290 nan 0.000 0.523 209 A N -0.194 122.556 122.820 -0.117 0.000 2.425 209 A HA 0.667 4.980 4.320 -0.012 0.000 0.249 209 A C 0.419 177.910 177.584 -0.154 0.000 1.084 209 A CA 0.349 52.313 52.037 -0.122 0.000 0.781 209 A CB 1.027 19.966 19.000 -0.101 0.000 1.019 209 A HN 1.148 nan 8.150 nan 0.000 0.490 210 V N 4.229 124.058 119.914 -0.141 0.000 2.347 210 V HA 0.273 4.386 4.120 -0.012 0.000 0.280 210 V C -0.088 175.923 176.094 -0.138 0.000 1.021 210 V CA -0.097 62.107 62.300 -0.159 0.000 0.847 210 V CB 1.041 32.784 31.823 -0.135 0.000 0.990 210 V HN 0.700 nan 8.190 nan 0.000 0.444 211 I N 5.347 125.801 120.570 -0.194 0.000 2.304 211 I HA 0.452 4.615 4.170 -0.012 0.000 0.291 211 I C 0.012 175.956 176.117 -0.287 0.000 1.018 211 I CA 0.170 61.336 61.300 -0.223 0.000 1.260 211 I CB 1.114 38.929 38.000 -0.310 0.000 1.390 211 I HN 0.674 nan 8.210 nan 0.000 0.475 212 N N 4.216 122.840 118.700 -0.126 0.000 2.825 212 N HA 0.255 4.988 4.740 -0.012 0.000 0.253 212 N C -0.997 174.690 175.510 0.296 0.000 1.426 212 N CA -0.874 52.167 53.050 -0.015 0.000 0.851 212 N CB 1.175 39.666 38.487 0.007 0.000 1.470 212 N HN 0.230 nan 8.380 nan 0.000 0.517 213 K N 1.305 121.924 120.400 0.366 0.000 2.511 213 K HA 0.002 4.315 4.320 -0.012 0.000 0.277 213 K C -0.169 176.602 176.600 0.286 0.000 1.025 213 K CA -0.007 56.477 56.287 0.329 0.000 1.112 213 K CB -0.422 32.165 32.500 0.146 0.000 0.859 213 K HN 0.520 nan 8.250 nan 0.000 0.485 214 I N 4.463 125.148 120.570 0.191 0.000 2.989 214 I HA 0.020 4.183 4.170 -0.012 0.000 0.311 214 I C 1.416 177.666 176.117 0.223 0.000 1.221 214 I CA 2.371 63.758 61.300 0.146 0.000 1.449 214 I CB -0.076 37.956 38.000 0.053 0.000 1.325 214 I HN 0.876 nan 8.210 nan 0.000 0.557 215 G N 3.581 112.434 108.800 0.088 0.000 2.284 215 G HA2 -0.309 3.644 3.960 -0.012 0.000 0.216 215 G HA3 -0.309 3.644 3.960 -0.012 0.000 0.216 215 G C 0.983 175.715 174.900 -0.279 0.000 1.009 215 G CA 0.347 45.400 45.100 -0.079 0.000 0.625 215 G HN 0.659 nan 8.290 nan 0.000 0.501 216 T N 1.593 116.059 114.554 -0.147 0.000 2.684 216 T HA 0.057 4.400 4.350 -0.012 0.000 0.267 216 T C 2.762 177.426 174.700 -0.059 0.000 1.036 216 T CA 2.899 64.936 62.100 -0.106 0.000 1.148 216 T CB -0.556 68.348 68.868 0.061 0.000 0.863 216 T HN 1.267 nan 8.240 nan 0.000 0.436 217 A N 1.037 123.856 122.820 -0.001 0.000 1.908 217 A HA -0.010 4.303 4.320 -0.012 0.000 0.218 217 A C 2.355 179.961 177.584 0.036 0.000 1.181 217 A CA 1.216 53.283 52.037 0.050 0.000 0.627 217 A CB -0.925 18.113 19.000 0.065 0.000 0.818 217 A HN 0.470 nan 8.150 nan 0.000 0.445 218 L N -0.635 120.578 121.223 -0.017 0.000 2.012 218 L HA -0.216 4.116 4.340 -0.012 0.000 0.210 218 L C 2.537 179.368 176.870 -0.065 0.000 1.073 218 L CA 1.597 56.416 54.840 -0.035 0.000 0.748 218 L CB -0.408 41.618 42.059 -0.055 0.000 0.891 218 L HN 0.431 nan 8.230 nan 0.000 0.431 219 I N -0.551 119.954 120.570 -0.108 0.000 2.179 219 I HA -0.284 3.879 4.170 -0.012 0.000 0.242 219 I C 2.735 178.808 176.117 -0.074 0.000 1.088 219 I CA 1.189 62.426 61.300 -0.105 0.000 1.357 219 I CB -0.455 37.453 38.000 -0.153 0.000 1.051 219 I HN 0.214 nan 8.210 nan 0.000 0.409 220 A N 0.679 123.471 122.820 -0.048 0.000 1.972 220 A HA -0.182 4.131 4.320 -0.012 0.000 0.219 220 A C 2.390 179.884 177.584 -0.151 0.000 1.169 220 A CA 1.229 53.248 52.037 -0.030 0.000 0.635 220 A CB -0.754 18.290 19.000 0.073 0.000 0.810 220 A HN 0.442 nan 8.150 nan 0.000 0.446 221 L N -0.866 120.252 121.223 -0.176 0.000 1.989 221 L HA -0.169 4.163 4.340 -0.012 0.000 0.211 221 L C 2.705 179.403 176.870 -0.287 0.000 1.071 221 L CA 2.415 57.008 54.840 -0.412 0.000 0.749 221 L CB -0.625 41.336 42.059 -0.164 0.000 0.890 221 L HN 0.451 nan 8.230 nan 0.000 0.431 222 T N -0.857 113.626 114.554 -0.118 0.000 2.915 222 T HA -0.054 4.289 4.350 -0.012 0.000 0.269 222 T C 1.714 176.453 174.700 0.064 0.000 1.071 222 T CA 1.066 63.165 62.100 -0.001 0.000 1.132 222 T CB -0.006 68.870 68.868 0.014 0.000 0.878 222 T HN 0.530 nan 8.240 nan 0.000 0.479 223 A N 1.360 124.164 122.820 -0.027 0.000 1.898 223 A HA 0.002 4.315 4.320 -0.012 0.000 0.216 223 A C 2.376 179.961 177.584 0.001 0.000 1.181 223 A CA 1.231 53.271 52.037 0.004 0.000 0.620 223 A CB -0.459 18.527 19.000 -0.023 0.000 0.819 223 A HN 0.287 nan 8.150 nan 0.000 0.442 224 K N -0.045 120.286 120.400 -0.114 0.000 2.032 224 K HA -0.188 4.125 4.320 -0.012 0.000 0.209 224 K C 2.009 178.555 176.600 -0.090 0.000 1.048 224 K CA 1.767 57.971 56.287 -0.139 0.000 0.927 224 K CB -0.388 31.880 32.500 -0.387 0.000 0.712 224 K HN 0.725 nan 8.250 nan 0.000 0.441 225 E N -0.243 119.892 120.200 -0.109 0.000 2.130 225 E HA -0.222 4.121 4.350 -0.012 0.000 0.196 225 E C 1.011 177.504 176.600 -0.179 0.000 0.998 225 E CA 1.442 57.766 56.400 -0.127 0.000 0.806 225 E CB -0.013 29.618 29.700 -0.114 0.000 0.738 225 E HN 0.432 nan 8.360 nan 0.000 0.459 226 H N -0.610 118.434 119.070 -0.044 0.000 2.551 226 H HA 0.311 4.860 4.556 -0.012 0.000 0.271 226 H C -0.142 175.191 175.328 0.009 0.000 0.984 226 H CA 0.275 56.314 56.048 -0.016 0.000 1.164 226 H CB 0.388 30.142 29.762 -0.013 0.000 1.437 226 H HN 0.063 nan 8.280 nan 0.000 0.550 227 R N -0.174 120.382 120.500 0.093 0.000 3.261 227 R HA -0.110 4.223 4.340 -0.012 0.000 0.257 227 R C -1.196 175.191 176.300 0.145 0.000 1.014 227 R CA 0.204 56.365 56.100 0.102 0.000 0.681 227 R CB -2.339 28.012 30.300 0.084 0.000 1.155 227 R HN 0.042 nan 8.270 nan 0.000 0.424 228 V N 1.334 121.332 119.914 0.140 0.000 2.347 228 V HA 0.167 4.280 4.120 -0.012 0.000 0.280 228 V C 0.829 177.037 176.094 0.191 0.000 1.021 228 V CA -0.729 61.666 62.300 0.158 0.000 0.847 228 V CB 1.303 33.189 31.823 0.105 0.000 0.990 228 V HN 0.336 nan 8.190 nan 0.000 0.444 229 W N 4.890 126.209 121.300 0.032 0.000 2.611 229 W HA -0.013 4.640 4.660 -0.011 0.000 0.346 229 W C -0.315 176.223 176.519 0.030 0.000 1.365 229 W CA 0.535 57.900 57.345 0.032 0.000 1.313 229 W CB 0.464 29.942 29.460 0.031 0.000 1.351 229 W HN 0.511 nan 8.180 nan 0.000 0.576 230 T N 8.323 122.676 114.554 -0.336 0.000 2.771 230 T HA 0.475 4.818 4.350 -0.012 0.000 0.281 230 T C 0.140 174.608 174.700 -0.386 0.000 0.982 230 T CA -0.513 61.435 62.100 -0.253 0.000 0.978 230 T CB 1.111 69.882 68.868 -0.161 0.000 0.930 230 T HN 0.269 nan 8.240 nan 0.000 0.447 231 M N 3.990 123.468 119.600 -0.203 0.000 2.395 231 M HA 0.535 5.008 4.480 -0.012 0.000 0.307 231 M C -1.169 175.081 176.300 -0.084 0.000 1.091 231 M CA -1.060 54.144 55.300 -0.159 0.000 0.919 231 M CB 2.236 34.809 32.600 -0.045 0.000 1.662 231 M HN 0.242 nan 8.290 nan 0.000 0.440 232 I N 2.316 122.834 120.570 -0.086 0.000 2.362 232 I HA 0.489 4.652 4.170 -0.012 0.000 0.289 232 I C 0.034 176.126 176.117 -0.042 0.000 0.994 232 I CA -0.679 60.581 61.300 -0.067 0.000 1.158 232 I CB 1.378 39.318 38.000 -0.099 0.000 1.315 232 I HN 0.775 nan 8.210 nan 0.000 0.451 233 A N 5.846 128.650 122.820 -0.027 0.000 2.276 233 A HA 0.863 5.176 4.320 -0.012 0.000 0.300 233 A C -0.067 177.499 177.584 -0.030 0.000 1.235 233 A CA -0.248 51.783 52.037 -0.009 0.000 0.867 233 A CB 0.533 19.535 19.000 0.002 0.000 1.137 233 A HN 0.951 nan 8.150 nan 0.000 0.527 234 A N 3.209 126.020 122.820 -0.016 0.000 2.565 234 A HA 0.605 4.918 4.320 -0.012 0.000 0.298 234 A C -0.781 176.801 177.584 -0.004 0.000 1.062 234 A CA -0.771 51.244 52.037 -0.036 0.000 0.723 234 A CB 0.531 19.483 19.000 -0.080 0.000 1.282 234 A HN 0.759 nan 8.150 nan 0.000 0.400 235 E N 0.570 120.685 120.200 -0.141 0.000 2.404 235 E HA 0.335 4.678 4.350 -0.012 0.000 0.261 235 E C 1.563 178.070 176.600 -0.154 0.000 1.074 235 E CA 0.557 56.763 56.400 -0.324 0.000 0.917 235 E CB 0.479 29.632 29.700 -0.912 0.000 0.965 235 E HN 0.754 nan 8.360 nan 0.000 0.433 236 T N -0.996 113.459 114.554 -0.164 0.000 2.833 236 T HA -0.251 4.092 4.350 -0.012 0.000 0.269 236 T C 1.457 176.396 174.700 0.399 0.000 1.054 236 T CA 1.444 63.533 62.100 -0.020 0.000 1.135 236 T CB -0.558 68.243 68.868 -0.110 0.000 0.869 236 T HN 0.604 nan 8.240 nan 0.000 0.466 237 Y N 0.716 121.268 120.300 0.420 0.000 2.553 237 Y HA 0.496 5.039 4.550 -0.010 0.000 0.303 237 Y C 1.854 177.845 175.900 0.152 0.000 1.194 237 Y CA -0.805 57.453 58.100 0.264 0.000 1.305 237 Y CB -0.557 38.077 38.460 0.291 0.000 1.045 237 Y HN 0.116 nan 8.280 nan 0.000 0.514 238 K N -0.138 120.377 120.400 0.192 0.000 2.358 238 K HA 0.151 4.463 4.320 -0.012 0.000 0.197 238 K C -0.754 175.900 176.600 0.091 0.000 1.025 238 K CA -0.296 56.041 56.287 0.083 0.000 1.104 238 K CB 0.186 32.655 32.500 -0.051 0.000 0.855 238 K HN 0.104 nan 8.250 nan 0.000 0.531 239 F N 1.066 121.030 119.950 0.024 0.000 2.467 239 F HA 0.124 4.643 4.527 -0.013 0.000 0.362 239 F C 0.675 176.500 175.800 0.041 0.000 1.090 239 F CA -0.467 57.556 58.000 0.039 0.000 1.202 239 F CB 0.272 39.333 39.000 0.103 0.000 1.113 239 F HN -0.000 nan 8.300 nan 0.000 0.541 240 H N 4.860 123.909 119.070 -0.036 0.000 2.499 240 H HA 0.384 4.932 4.556 -0.013 0.000 0.340 240 H C -1.996 173.193 175.328 -0.233 0.000 1.148 240 H CA -2.484 53.491 56.048 -0.122 0.000 1.215 240 H CB 1.934 31.622 29.762 -0.125 0.000 1.529 240 H HN 0.203 nan 8.280 nan 0.000 0.510 241 P HA -0.033 nan 4.420 nan 0.000 0.220 241 P C -0.364 176.569 177.300 -0.612 0.000 1.152 241 P CA 0.592 63.127 63.100 -0.942 0.000 0.812 241 P CB 0.407 31.349 31.700 -1.264 0.000 0.792 242 E N -0.567 119.309 120.200 -0.540 0.000 2.459 242 E HA 0.104 4.446 4.350 -0.012 0.000 0.264 242 E C 0.535 177.065 176.600 -0.118 0.000 1.055 242 E CA 0.719 56.983 56.400 -0.227 0.000 0.957 242 E CB 0.004 29.660 29.700 -0.073 0.000 0.952 242 E HN -0.080 nan 8.360 nan 0.000 0.448 243 T N 0.864 115.383 114.554 -0.058 0.000 2.937 243 T HA 0.423 4.766 4.350 -0.012 0.000 0.283 243 T C 0.220 174.909 174.700 -0.019 0.000 1.012 243 T CA -0.601 61.478 62.100 -0.036 0.000 0.997 243 T CB 0.673 69.532 68.868 -0.016 0.000 1.136 243 T HN 0.367 nan 8.240 nan 0.000 0.551 244 M N 1.661 121.248 119.600 -0.022 0.000 2.289 244 M HA 0.492 4.965 4.480 -0.012 0.000 0.335 244 M C 0.771 177.060 176.300 -0.018 0.000 0.961 244 M CA 0.452 55.740 55.300 -0.020 0.000 1.018 244 M CB 0.220 32.799 32.600 -0.034 0.000 1.678 244 M HN 0.531 nan 8.290 nan 0.000 0.589 245 L N -1.313 119.901 121.223 -0.015 0.000 2.567 245 L HA 0.334 4.667 4.340 -0.012 0.000 0.225 245 L C 1.458 178.326 176.870 -0.004 0.000 1.119 245 L CA 0.146 54.979 54.840 -0.012 0.000 0.871 245 L CB -0.657 41.395 42.059 -0.011 0.000 1.036 245 L HN 0.361 nan 8.230 nan 0.000 0.459 246 G N -0.700 108.100 108.800 0.000 0.000 3.329 246 G HA2 0.151 4.104 3.960 -0.012 0.000 0.180 246 G HA3 0.151 4.104 3.960 -0.012 0.000 0.180 246 G C -0.078 174.825 174.900 0.005 0.000 1.640 246 G CA -0.422 44.681 45.100 0.006 0.000 1.018 246 G HN 0.091 nan 8.290 nan 0.000 0.581 247 Q N -0.113 119.691 119.800 0.008 0.000 2.386 247 Q HA 0.161 4.494 4.340 -0.012 0.000 0.282 247 Q C -0.799 175.204 176.000 0.005 0.000 1.050 247 Q CA -0.206 55.601 55.803 0.007 0.000 0.918 247 Q CB 0.886 29.630 28.738 0.010 0.000 1.266 247 Q HN 0.133 nan 8.270 nan 0.000 0.423 248 L N 2.280 123.505 121.223 0.004 0.000 2.407 248 L HA 0.104 4.437 4.340 -0.012 0.000 0.282 248 L C -0.093 176.777 176.870 0.001 0.000 1.110 248 L CA 0.336 55.177 54.840 0.002 0.000 0.863 248 L CB 0.230 42.290 42.059 0.003 0.000 1.207 248 L HN 0.326 nan 8.230 nan 0.000 0.454 249 V N 3.928 123.843 119.914 0.003 0.000 2.304 249 V HA 0.353 4.465 4.120 -0.012 0.000 0.269 249 V C 0.244 176.341 176.094 0.004 0.000 1.036 249 V CA -0.643 61.660 62.300 0.004 0.000 0.840 249 V CB 1.174 33.005 31.823 0.013 0.000 1.036 249 V HN 0.847 nan 8.190 nan 0.000 0.466 250 E N 6.698 126.893 120.200 -0.009 0.000 2.360 250 E HA 0.265 4.608 4.350 -0.012 0.000 0.269 250 E C 0.059 176.658 176.600 -0.001 0.000 1.022 250 E CA -0.276 56.114 56.400 -0.017 0.000 0.887 250 E CB 0.646 30.311 29.700 -0.059 0.000 0.990 250 E HN 0.632 nan 8.360 nan 0.000 0.426 251 I N 2.262 122.851 120.570 0.032 0.000 3.562 251 I HA 0.130 4.293 4.170 -0.012 0.000 0.285 251 I C 0.933 177.056 176.117 0.010 0.000 1.211 251 I CA -0.572 60.778 61.300 0.083 0.000 0.887 251 I CB -0.319 37.845 38.000 0.274 0.000 1.581 251 I HN 0.751 nan 8.210 nan 0.000 0.735 252 E N 1.767 121.976 120.200 0.016 0.000 2.481 252 E HA 0.015 4.358 4.350 -0.012 0.000 0.263 252 E C -1.151 175.356 176.600 -0.156 0.000 0.992 252 E CA -0.066 56.289 56.400 -0.075 0.000 0.938 252 E CB 0.584 30.246 29.700 -0.064 0.000 0.933 252 E HN 0.268 nan 8.360 nan 0.000 0.453 253 M N 2.969 122.480 119.600 -0.148 0.000 2.268 253 M HA 0.363 4.836 4.480 -0.012 0.000 0.344 253 M C 0.016 176.230 176.300 -0.145 0.000 1.106 253 M CA -0.342 54.857 55.300 -0.167 0.000 1.010 253 M CB 1.421 33.908 32.600 -0.189 0.000 1.649 253 M HN 0.592 nan 8.290 nan 0.000 0.443 254 R N 0.342 120.756 120.500 -0.143 0.000 2.782 254 R HA 0.338 4.671 4.340 -0.012 0.000 0.258 254 R C -0.726 175.524 176.300 -0.084 0.000 1.055 254 R CA -0.913 55.116 56.100 -0.118 0.000 1.065 254 R CB 0.978 31.194 30.300 -0.139 0.000 1.172 254 R HN 0.556 nan 8.270 nan 0.000 0.510 255 D N 1.217 121.576 120.400 -0.069 0.000 2.531 255 D HA -0.026 4.607 4.640 -0.012 0.000 0.239 255 D C -1.602 174.668 176.300 -0.050 0.000 1.144 255 D CA -0.910 53.059 54.000 -0.053 0.000 0.869 255 D CB 0.985 41.757 40.800 -0.047 0.000 1.160 255 D HN 0.127 nan 8.370 nan 0.000 0.484 256 P HA -0.164 nan 4.420 nan 0.000 0.216 256 P C 1.087 178.345 177.300 -0.070 0.000 1.150 256 P CA 1.457 64.534 63.100 -0.040 0.000 0.837 256 P CB -0.080 31.605 31.700 -0.025 0.000 0.786 257 T N -3.393 111.119 114.554 -0.070 0.000 3.077 257 T HA -0.109 4.234 4.350 -0.012 0.000 0.269 257 T C 1.478 176.147 174.700 -0.053 0.000 1.146 257 T CA 0.905 62.959 62.100 -0.076 0.000 1.091 257 T CB -0.807 68.024 68.868 -0.061 0.000 0.892 257 T HN 0.254 nan 8.240 nan 0.000 0.533 258 E N 0.345 120.515 120.200 -0.050 0.000 2.216 258 E HA -0.000 4.343 4.350 -0.012 0.000 0.192 258 E C 1.980 178.550 176.600 -0.052 0.000 0.988 258 E CA 0.662 57.038 56.400 -0.040 0.000 0.834 258 E CB 0.059 29.724 29.700 -0.058 0.000 0.772 258 E HN 0.469 nan 8.360 nan 0.000 0.479 259 V N 0.903 120.776 119.914 -0.068 0.000 2.403 259 V HA -0.008 4.105 4.120 -0.012 0.000 0.239 259 V C 0.914 176.968 176.094 -0.067 0.000 1.041 259 V CA 0.729 62.985 62.300 -0.074 0.000 1.051 259 V CB 0.338 32.125 31.823 -0.060 0.000 0.704 259 V HN 0.128 nan 8.190 nan 0.000 0.472 260 I N 1.387 121.876 120.570 -0.135 0.000 2.410 260 I HA 0.434 4.597 4.170 -0.012 0.000 0.286 260 I C -2.764 173.237 176.117 -0.193 0.000 1.009 260 I CA -2.747 58.422 61.300 -0.217 0.000 1.111 260 I CB 1.070 38.742 38.000 -0.547 0.000 1.262 260 I HN 0.103 nan 8.210 nan 0.000 0.443 261 P HA -0.026 nan 4.420 nan 0.000 0.267 261 P C 0.954 178.179 177.300 -0.124 0.000 1.201 261 P CA 0.215 63.264 63.100 -0.084 0.000 0.775 261 P CB 1.095 32.773 31.700 -0.037 0.000 0.854 262 E N 1.925 122.072 120.200 -0.089 0.000 2.086 262 E HA -0.288 4.055 4.350 -0.012 0.000 0.200 262 E C 1.171 177.721 176.600 -0.084 0.000 1.012 262 E CA 2.122 58.471 56.400 -0.085 0.000 0.812 262 E CB -0.706 28.963 29.700 -0.053 0.000 0.743 262 E HN 0.393 nan 8.360 nan 0.000 0.453 263 D N 0.058 120.422 120.400 -0.059 0.000 2.103 263 D HA -0.196 4.437 4.640 -0.012 0.000 0.190 263 D C 1.892 178.163 176.300 -0.047 0.000 0.997 263 D CA 1.593 55.570 54.000 -0.038 0.000 0.833 263 D CB -0.400 40.388 40.800 -0.020 0.000 0.961 263 D HN 0.371 nan 8.370 nan 0.000 0.447 264 E N -0.466 119.691 120.200 -0.072 0.000 2.077 264 E HA -0.161 4.182 4.350 -0.012 0.000 0.193 264 E C 2.027 178.470 176.600 -0.262 0.000 0.989 264 E CA 0.325 56.675 56.400 -0.082 0.000 0.800 264 E CB -0.085 29.568 29.700 -0.080 0.000 0.746 264 E HN 0.043 nan 8.360 nan 0.000 0.452 265 L N 1.403 122.398 121.223 -0.379 0.000 2.187 265 L HA -0.149 4.184 4.340 -0.012 0.000 0.213 265 L C 1.541 178.286 176.870 -0.208 0.000 1.100 265 L CA 1.685 56.221 54.840 -0.506 0.000 0.765 265 L CB -0.136 41.702 42.059 -0.368 0.000 0.904 265 L HN -0.041 nan 8.230 nan 0.000 0.437 266 K N -1.635 118.713 120.400 -0.087 0.000 2.476 266 K HA 0.102 4.415 4.320 -0.012 0.000 0.196 266 K C 0.786 177.428 176.600 0.070 0.000 1.025 266 K CA 0.363 56.651 56.287 0.001 0.000 1.138 266 K CB 0.113 32.610 32.500 -0.004 0.000 0.860 266 K HN 0.222 nan 8.250 nan 0.000 0.515 267 T N 0.009 114.646 114.554 0.138 0.000 3.085 267 T HA 0.091 4.434 4.350 -0.012 0.000 0.264 267 T C -0.667 174.277 174.700 0.405 0.000 1.019 267 T CA -0.187 62.051 62.100 0.231 0.000 0.910 267 T CB 0.146 69.158 68.868 0.239 0.000 1.059 267 T HN 0.119 nan 8.240 nan 0.000 0.542 268 W N 2.359 123.660 121.300 0.002 0.000 2.578 268 W HA 0.545 5.198 4.660 -0.011 0.000 0.346 268 W C -2.543 173.975 176.519 -0.003 0.000 1.075 268 W CA -3.030 54.315 57.345 -0.001 0.000 1.233 268 W CB -0.446 29.013 29.460 -0.001 0.000 1.358 268 W HN -0.119 nan 8.180 nan 0.000 0.574 269 P HA 0.017 nan 4.420 nan 0.000 0.266 269 P C 0.923 178.292 177.300 0.115 0.000 1.195 269 P CA 0.001 63.156 63.100 0.092 0.000 0.768 269 P CB 0.716 32.428 31.700 0.020 0.000 0.838 270 K N 2.223 122.669 120.400 0.077 0.000 2.280 270 K HA -0.174 4.139 4.320 -0.012 0.000 0.202 270 K C 0.612 177.249 176.600 0.062 0.000 1.047 270 K CA 1.823 58.151 56.287 0.069 0.000 0.942 270 K CB -0.638 31.890 32.500 0.047 0.000 0.739 270 K HN 0.553 nan 8.250 nan 0.000 0.457 271 N N 0.894 119.622 118.700 0.046 0.000 2.362 271 N HA 0.130 4.863 4.740 -0.012 0.000 0.211 271 N C -0.353 175.173 175.510 0.026 0.000 1.170 271 N CA -0.330 52.738 53.050 0.029 0.000 0.828 271 N CB 0.087 38.578 38.487 0.008 0.000 1.034 271 N HN 0.121 nan 8.380 nan 0.000 0.475 272 I N 1.173 121.785 120.570 0.070 0.000 2.355 272 I HA 0.200 4.363 4.170 -0.012 0.000 0.288 272 I C -0.438 175.744 176.117 0.108 0.000 0.999 272 I CA -0.712 60.642 61.300 0.090 0.000 1.163 272 I CB 1.484 39.604 38.000 0.200 0.000 1.316 272 I HN 0.133 nan 8.210 nan 0.000 0.454 273 E N 5.745 125.960 120.200 0.026 0.000 2.166 273 E HA 0.414 4.757 4.350 -0.012 0.000 0.275 273 E C -1.062 175.551 176.600 0.021 0.000 0.941 273 E CA -0.778 55.649 56.400 0.044 0.000 0.784 273 E CB 2.973 32.698 29.700 0.043 0.000 1.115 273 E HN 0.237 nan 8.360 nan 0.000 0.399 274 V N 3.774 123.761 119.914 0.122 0.000 2.364 274 V HA 0.158 4.271 4.120 -0.012 0.000 0.272 274 V C -0.724 175.559 176.094 0.314 0.000 1.036 274 V CA -0.650 61.728 62.300 0.130 0.000 0.880 274 V CB 0.057 31.901 31.823 0.035 0.000 0.991 274 V HN 0.578 nan 8.190 nan 0.000 0.460 275 W N 3.662 124.961 121.300 -0.002 0.000 2.417 275 W HA 0.480 5.133 4.660 -0.010 0.000 0.317 275 W C 0.421 176.918 176.519 -0.037 0.000 1.121 275 W CA -1.172 56.162 57.345 -0.019 0.000 1.208 275 W CB 0.876 30.331 29.460 -0.009 0.000 1.253 275 W HN 0.547 nan 8.180 nan 0.000 0.533 276 N N 4.234 123.002 118.700 0.112 0.000 2.752 276 N HA 0.255 4.988 4.740 -0.012 0.000 0.260 276 N C -2.875 172.595 175.510 -0.067 0.000 1.562 276 N CA -1.715 51.341 53.050 0.010 0.000 0.788 276 N CB 1.069 39.540 38.487 -0.026 0.000 1.192 276 N HN -0.060 nan 8.380 nan 0.000 0.503 277 P HA 0.139 nan 4.420 nan 0.000 0.271 277 P C 0.253 177.441 177.300 -0.187 0.000 1.216 277 P CA -0.126 62.905 63.100 -0.116 0.000 0.776 277 P CB 1.652 33.322 31.700 -0.050 0.000 0.881 278 A N 3.192 125.797 122.820 -0.359 0.000 1.874 278 A HA 0.129 4.442 4.320 -0.012 0.000 0.214 278 A C 0.585 177.794 177.584 -0.624 0.000 1.189 278 A CA 1.185 52.819 52.037 -0.671 0.000 0.615 278 A CB -0.600 17.657 19.000 -1.238 0.000 0.830 278 A HN 0.525 nan 8.150 nan 0.000 0.443 279 F N -0.630 119.310 119.950 -0.016 0.000 2.654 279 F HA 0.581 5.100 4.527 -0.013 0.000 0.334 279 F C -0.450 175.346 175.800 -0.006 0.000 1.078 279 F CA -1.705 56.290 58.000 -0.008 0.000 0.986 279 F CB 1.068 40.054 39.000 -0.024 0.000 1.362 279 F HN 0.248 nan 8.300 nan 0.000 0.498 280 D N -1.336 119.197 120.400 0.222 0.000 2.592 280 D HA 0.610 5.243 4.640 -0.012 0.000 0.263 280 D C -1.585 174.762 176.300 0.078 0.000 1.132 280 D CA -0.687 53.382 54.000 0.115 0.000 0.996 280 D CB 1.542 42.391 40.800 0.081 0.000 1.442 280 D HN 0.255 nan 8.370 nan 0.000 0.486 281 V N 0.085 120.021 119.914 0.037 0.000 2.417 281 V HA 0.513 4.626 4.120 -0.012 0.000 0.291 281 V C -0.095 175.990 176.094 -0.015 0.000 1.024 281 V CA -0.542 61.756 62.300 -0.005 0.000 0.861 281 V CB 1.574 33.385 31.823 -0.020 0.000 0.985 281 V HN 0.672 nan 8.190 nan 0.000 0.436 282 T N 7.677 122.211 114.554 -0.034 0.000 2.749 282 T HA 0.374 4.717 4.350 -0.012 0.000 0.287 282 T C -2.542 172.089 174.700 -0.115 0.000 0.970 282 T CA -1.114 60.967 62.100 -0.031 0.000 0.980 282 T CB 1.444 70.311 68.868 -0.001 0.000 0.924 282 T HN 0.420 nan 8.240 nan 0.000 0.456 283 P HA 0.089 nan 4.420 nan 0.000 0.267 283 P C -1.709 175.433 177.300 -0.263 0.000 1.200 283 P CA -1.283 61.614 63.100 -0.340 0.000 0.772 283 P CB 0.235 31.515 31.700 -0.700 0.000 0.855 284 P HA -0.140 nan 4.420 nan 0.000 0.230 284 P C 0.679 177.943 177.300 -0.061 0.000 1.158 284 P CA 1.261 64.305 63.100 -0.093 0.000 0.769 284 P CB 0.034 31.707 31.700 -0.045 0.000 0.807 285 E N -1.408 118.717 120.200 -0.125 0.000 2.502 285 E HA -0.096 4.247 4.350 -0.012 0.000 0.194 285 E C 0.429 177.147 176.600 0.196 0.000 1.062 285 E CA 0.596 56.991 56.400 -0.008 0.000 0.867 285 E CB -0.568 29.116 29.700 -0.028 0.000 0.888 285 E HN 0.358 nan 8.360 nan 0.000 0.510 286 Y N 0.444 120.720 120.300 -0.039 0.000 2.636 286 Y HA 0.318 4.861 4.550 -0.012 0.000 0.260 286 Y C 0.283 176.126 175.900 -0.095 0.000 1.177 286 Y CA -1.188 56.880 58.100 -0.053 0.000 1.209 286 Y CB 0.595 39.030 38.460 -0.042 0.000 1.166 286 Y HN -0.235 nan 8.280 nan 0.000 0.531 287 V N 0.723 120.649 119.914 0.020 0.000 2.483 287 V HA 0.244 4.357 4.120 -0.012 0.000 0.297 287 V C 0.375 176.354 176.094 -0.192 0.000 1.027 287 V CA -0.908 61.331 62.300 -0.102 0.000 0.855 287 V CB 2.205 33.968 31.823 -0.099 0.000 0.995 287 V HN 0.119 nan 8.190 nan 0.000 0.424 288 D N 2.391 122.552 120.400 -0.399 0.000 2.120 288 D HA 0.013 4.646 4.640 -0.012 0.000 0.202 288 D C 0.548 176.578 176.300 -0.450 0.000 0.972 288 D CA 1.661 55.290 54.000 -0.618 0.000 0.837 288 D CB 0.883 40.727 40.800 -1.594 0.000 0.989 288 D HN 0.536 nan 8.370 nan 0.000 0.469 289 V N -1.809 117.864 119.914 -0.401 0.000 3.178 289 V HA 0.509 4.622 4.120 -0.012 0.000 0.302 289 V C -0.974 175.038 176.094 -0.138 0.000 1.262 289 V CA -1.135 61.049 62.300 -0.194 0.000 1.030 289 V CB 2.485 34.275 31.823 -0.055 0.000 1.074 289 V HN -0.144 nan 8.190 nan 0.000 0.438 290 I N 2.625 123.149 120.570 -0.077 0.000 2.378 290 I HA 0.511 4.674 4.170 -0.012 0.000 0.291 290 I C -0.646 175.471 176.117 -0.000 0.000 0.992 290 I CA -0.594 60.685 61.300 -0.034 0.000 1.154 290 I CB 1.968 39.976 38.000 0.014 0.000 1.315 290 I HN 0.533 nan 8.210 nan 0.000 0.448 291 I N 5.936 126.514 120.570 0.013 0.000 2.287 291 I HA 0.173 4.336 4.170 -0.012 0.000 0.290 291 I C 0.670 176.805 176.117 0.031 0.000 1.069 291 I CA -0.162 61.156 61.300 0.030 0.000 1.237 291 I CB 0.694 38.737 38.000 0.071 0.000 1.418 291 I HN 0.598 nan 8.210 nan 0.000 0.481 292 T N 1.219 115.762 114.554 -0.018 0.000 2.944 292 T HA 0.209 4.552 4.350 -0.012 0.000 0.284 292 T C 1.188 175.883 174.700 -0.008 0.000 1.010 292 T CA -0.748 61.337 62.100 -0.025 0.000 1.025 292 T CB 1.723 70.534 68.868 -0.094 0.000 1.079 292 T HN 0.642 nan 8.240 nan 0.000 0.516 293 E N 1.291 121.496 120.200 0.009 0.000 2.265 293 E HA -0.193 4.150 4.350 -0.012 0.000 0.196 293 E C 1.406 178.092 176.600 0.144 0.000 0.996 293 E CA 0.973 57.435 56.400 0.103 0.000 0.832 293 E CB -0.168 29.543 29.700 0.018 0.000 0.756 293 E HN 0.741 nan 8.360 nan 0.000 0.491 294 R N 0.628 121.089 120.500 -0.064 0.000 2.317 294 R HA 0.270 4.603 4.340 -0.012 0.000 0.208 294 R C 0.617 176.627 176.300 -0.482 0.000 0.914 294 R CA 0.517 56.534 56.100 -0.138 0.000 1.060 294 R CB 0.699 30.912 30.300 -0.145 0.000 1.015 294 R HN 0.305 nan 8.270 nan 0.000 0.498 295 G N 0.799 109.076 108.800 -0.872 0.000 2.347 295 G HA2 -0.044 3.909 3.960 -0.012 0.000 0.341 295 G HA3 -0.044 3.909 3.960 -0.012 0.000 0.341 295 G C -1.121 173.421 174.900 -0.596 0.000 1.287 295 G CA -1.070 43.251 45.100 -1.298 0.000 0.984 295 G HN 0.009 nan 8.290 nan 0.000 0.526 296 I N 1.076 121.393 120.570 -0.421 0.000 2.385 296 I HA 0.639 4.802 4.170 -0.012 0.000 0.294 296 I C 0.588 176.628 176.117 -0.129 0.000 0.988 296 I CA -0.704 60.496 61.300 -0.167 0.000 1.265 296 I CB 1.215 39.189 38.000 -0.044 0.000 1.388 296 I HN 0.678 nan 8.210 nan 0.000 0.480 297 I N 4.766 125.278 120.570 -0.097 0.000 2.894 297 I HA 0.622 4.785 4.170 -0.012 0.000 0.302 297 I C -2.895 173.129 176.117 -0.154 0.000 1.188 297 I CA -2.352 58.877 61.300 -0.120 0.000 1.014 297 I CB 2.454 40.381 38.000 -0.122 0.000 1.242 297 I HN 0.191 nan 8.210 nan 0.000 0.430 298 P HA 0.304 nan 4.420 nan 0.000 0.274 298 P C -2.373 174.645 177.300 -0.470 0.000 1.231 298 P CA -1.474 61.365 63.100 -0.436 0.000 0.790 298 P CB 0.531 31.780 31.700 -0.752 0.000 0.951 299 P HA -0.189 nan 4.420 nan 0.000 0.217 299 P C 1.265 178.512 177.300 -0.088 0.000 1.151 299 P CA 1.800 64.815 63.100 -0.143 0.000 0.849 299 P CB -0.738 30.923 31.700 -0.065 0.000 0.787 300 Y N -2.267 118.042 120.300 0.014 0.000 2.632 300 Y HA 0.333 4.875 4.550 -0.012 0.000 0.301 300 Y C 1.850 177.775 175.900 0.042 0.000 1.172 300 Y CA 0.260 58.373 58.100 0.022 0.000 1.328 300 Y CB -1.524 36.943 38.460 0.012 0.000 1.016 300 Y HN -0.143 nan 8.280 nan 0.000 0.529 301 A N 0.483 123.219 122.820 -0.140 0.000 2.345 301 A HA 0.546 4.859 4.320 -0.012 0.000 0.225 301 A C 2.174 179.783 177.584 0.042 0.000 1.243 301 A CA 0.458 52.469 52.037 -0.043 0.000 0.875 301 A CB -0.743 18.168 19.000 -0.148 0.000 0.929 301 A HN 0.515 nan 8.150 nan 0.000 0.502 302 A N 0.398 123.298 122.820 0.132 0.000 1.908 302 A HA -0.151 4.162 4.320 -0.012 0.000 0.218 302 A C 1.969 179.684 177.584 0.220 0.000 1.181 302 A CA 1.573 53.808 52.037 0.330 0.000 0.627 302 A CB -0.498 18.686 19.000 0.306 0.000 0.818 302 A HN 0.618 nan 8.150 nan 0.000 0.445 303 I N -0.500 120.159 120.570 0.147 0.000 2.614 303 I HA -0.192 3.971 4.170 -0.012 0.000 0.258 303 I C 1.100 177.295 176.117 0.129 0.000 1.189 303 I CA 1.438 62.824 61.300 0.143 0.000 1.462 303 I CB -0.149 37.945 38.000 0.157 0.000 1.092 303 I HN 0.256 nan 8.210 nan 0.000 0.442 304 D N 0.690 121.133 120.400 0.072 0.000 2.224 304 D HA -0.097 4.536 4.640 -0.012 0.000 0.205 304 D C 2.217 178.497 176.300 -0.032 0.000 0.965 304 D CA 1.151 55.166 54.000 0.025 0.000 0.852 304 D CB 0.040 40.842 40.800 0.003 0.000 0.947 304 D HN 0.424 nan 8.370 nan 0.000 0.494 305 I N 0.512 121.032 120.570 -0.083 0.000 2.286 305 I HA -0.177 3.986 4.170 -0.012 0.000 0.245 305 I C 2.323 178.378 176.117 -0.103 0.000 1.104 305 I CA 0.512 61.680 61.300 -0.221 0.000 1.397 305 I CB -0.006 37.657 38.000 -0.561 0.000 1.072 305 I HN -0.053 nan 8.210 nan 0.000 0.417 306 L N 0.181 121.455 121.223 0.086 0.000 2.131 306 L HA -0.204 4.129 4.340 -0.012 0.000 0.210 306 L C 2.706 179.728 176.870 0.254 0.000 1.092 306 L CA 1.343 56.352 54.840 0.281 0.000 0.759 306 L CB -0.426 41.764 42.059 0.218 0.000 0.903 306 L HN 0.186 nan 8.230 nan 0.000 0.435 307 R N -0.117 120.476 120.500 0.154 0.000 2.056 307 R HA -0.120 4.213 4.340 -0.012 0.000 0.227 307 R C 2.240 178.502 176.300 -0.063 0.000 1.149 307 R CA 1.383 57.516 56.100 0.056 0.000 0.937 307 R CB -0.221 30.101 30.300 0.037 0.000 0.835 307 R HN 0.227 nan 8.270 nan 0.000 0.430 308 E N 0.178 120.335 120.200 -0.072 0.000 2.110 308 E HA -0.162 4.181 4.350 -0.012 0.000 0.193 308 E C 1.990 178.503 176.600 -0.146 0.000 0.988 308 E CA 0.998 57.344 56.400 -0.091 0.000 0.804 308 E CB 0.154 29.807 29.700 -0.077 0.000 0.745 308 E HN 0.213 nan 8.360 nan 0.000 0.458 309 E N -0.267 119.777 120.200 -0.260 0.000 2.021 309 E HA -0.063 4.280 4.350 -0.012 0.000 0.189 309 E C 1.322 177.633 176.600 -0.482 0.000 0.980 309 E CA 0.971 57.083 56.400 -0.481 0.000 0.803 309 E CB -0.037 29.074 29.700 -0.982 0.000 0.766 309 E HN 0.273 nan 8.360 nan 0.000 0.449 310 F N -0.519 119.502 119.950 0.119 0.000 2.639 310 F HA 0.343 4.864 4.527 -0.011 0.000 0.302 310 F C 1.519 177.227 175.800 -0.152 0.000 1.097 310 F CA 0.311 58.380 58.000 0.115 0.000 1.294 310 F CB 0.252 39.381 39.000 0.215 0.000 1.027 310 F HN 0.101 nan 8.300 nan 0.000 0.550 311 G N 0.051 108.640 108.800 -0.351 0.000 2.186 311 G HA2 -0.384 3.569 3.960 -0.012 0.000 0.266 311 G HA3 -0.384 3.569 3.960 -0.012 0.000 0.266 311 G C 0.468 175.176 174.900 -0.319 0.000 0.982 311 G CA 0.316 44.871 45.100 -0.908 0.000 0.670 311 G HN 0.486 nan 8.290 nan 0.000 0.533 312 W N 0.839 122.046 121.300 -0.155 0.000 2.253 312 W HA 0.418 5.070 4.660 -0.013 0.000 0.348 312 W C 0.214 176.656 176.519 -0.129 0.000 1.267 312 W CA 0.956 58.252 57.345 -0.082 0.000 1.298 312 W CB 0.428 29.887 29.460 -0.000 0.000 1.181 312 W HN 0.995 nan 8.180 nan 0.000 0.585 313 A N 6.092 127.980 122.820 -1.552 0.000 2.532 313 A HA 0.337 4.650 4.320 -0.012 0.000 0.296 313 A C -0.183 176.426 177.584 -1.625 0.000 1.058 313 A CA -0.460 50.688 52.037 -1.482 0.000 0.729 313 A CB 0.905 19.295 19.000 -1.016 0.000 1.285 313 A HN 1.057 nan 8.150 nan 0.000 0.396 314 L N 2.380 122.766 121.223 -1.394 0.000 1.963 314 L HA -0.156 4.177 4.340 -0.012 0.000 0.220 314 L C 2.009 178.705 176.870 -0.290 0.000 1.076 314 L CA 2.687 57.167 54.840 -0.598 0.000 0.772 314 L CB -0.463 41.460 42.059 -0.228 0.000 0.892 314 L HN 0.803 nan 8.230 nan 0.000 0.435 315 K N -1.362 118.914 120.400 -0.207 0.000 2.280 315 K HA -0.053 4.260 4.320 -0.012 0.000 0.202 315 K C 0.316 177.033 176.600 0.196 0.000 1.047 315 K CA 0.836 57.134 56.287 0.020 0.000 0.942 315 K CB -0.311 32.248 32.500 0.099 0.000 0.739 315 K HN 0.459 nan 8.250 nan 0.000 0.457 316 Y N -0.194 119.950 120.300 -0.260 0.000 2.392 316 Y HA 0.164 4.707 4.550 -0.012 0.000 0.323 316 Y C 0.952 176.732 175.900 -0.200 0.000 1.291 316 Y CA -1.415 56.560 58.100 -0.209 0.000 1.345 316 Y CB 1.058 39.393 38.460 -0.208 0.000 1.320 316 Y HN -0.192 nan 8.280 nan 0.000 0.518 317 T N 0.358 114.904 114.554 -0.014 0.000 2.881 317 T HA 0.098 4.441 4.350 -0.012 0.000 0.278 317 T C -0.428 174.171 174.700 -0.169 0.000 0.982 317 T CA -0.837 61.203 62.100 -0.099 0.000 0.989 317 T CB 0.992 69.787 68.868 -0.121 0.000 1.058 317 T HN 0.401 nan 8.240 nan 0.000 0.529 318 E N 2.472 122.480 120.200 -0.320 0.000 2.398 318 E HA 0.104 4.447 4.350 -0.012 0.000 0.263 318 E C -1.312 174.924 176.600 -0.607 0.000 1.046 318 E CA -1.785 54.233 56.400 -0.636 0.000 0.908 318 E CB 0.601 29.658 29.700 -1.073 0.000 0.963 318 E HN 0.205 nan 8.360 nan 0.000 0.431 319 P HA -0.134 nan 4.420 nan 0.000 0.219 319 P C 0.336 177.559 177.300 -0.128 0.000 1.146 319 P CA 1.370 64.380 63.100 -0.151 0.000 0.808 319 P CB -0.138 31.623 31.700 0.102 0.000 0.779 320 W N -0.815 120.399 121.300 -0.143 0.000 3.316 320 W HA 0.439 5.096 4.660 -0.006 0.000 0.327 320 W C 0.171 176.552 176.519 -0.230 0.000 1.232 320 W CA -0.595 56.585 57.345 -0.276 0.000 1.805 320 W CB -0.555 28.747 29.460 -0.264 0.000 1.090 320 W HN -0.277 nan 8.180 nan 0.000 0.654 321 E N 1.724 121.744 120.200 -0.301 0.000 2.250 321 E HA 0.222 4.565 4.350 -0.012 0.000 0.265 321 E C 0.079 176.608 176.600 -0.118 0.000 1.033 321 E CA -0.084 56.213 56.400 -0.172 0.000 0.888 321 E CB 0.704 30.271 29.700 -0.222 0.000 1.151 321 E HN -0.045 nan 8.360 nan 0.000 0.412 322 D N 0.000 120.357 120.400 -0.071 0.000 6.856 322 D HA 0.000 4.633 4.640 -0.012 0.000 0.175 322 D CA 0.000 53.973 54.000 -0.045 0.000 0.868 322 D CB 0.000 40.781 40.800 -0.032 0.000 0.688 322 D HN 0.000 nan 8.370 nan 0.000 0.683