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 3dzf_1_D DATA FIRST_RESID 45 DATA SEQUENCE RWRQTWSGPG TTKRFPETVL ARcVKYTEIH PEMRHVDcQS VWDAFKGAFI DATA SEQUENCE SKHPcDITEE DYQPLMKLGT QTVPcNKILL WSRIKDLAHQ FTQVQRDMFT DATA SEQUENCE LEDTLLGYLA DDLTWcGEFD TSKINYQScP DWRKDcSNNP VSVFWKTVSR DATA SEQUENCE RFAEAAcDVV HVMLDGSRSK IFDKDSTFGS VEVHNLQPEK VQTLEAWVIH DATA SEQUENCE GGREDSRDLc QDPTIKELES IISKRNIQFS cKNIYRPDKF LQcVKNPEDS DATA SEQUENCE Sc 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 45 R HA 0.000 nan 4.340 nan 0.000 0.208 45 R C 0.000 176.253 176.300 -0.078 0.000 0.893 45 R CA 0.000 56.009 56.100 -0.151 0.000 0.921 45 R CB 0.000 30.072 30.300 -0.380 0.000 0.687 46 W N 4.098 125.395 121.300 -0.005 0.000 3.220 46 W HA 0.329 4.987 4.660 -0.002 0.000 0.328 46 W C 0.254 176.766 176.519 -0.011 0.000 1.205 46 W CA -0.428 56.914 57.345 -0.005 0.000 1.773 46 W CB 0.285 29.742 29.460 -0.005 0.000 1.086 46 W HN 0.278 nan 8.180 nan 0.000 0.622 47 R N 1.350 121.682 120.500 -0.281 0.000 2.711 47 R HA 0.580 4.919 4.340 -0.002 0.000 0.284 47 R C -0.686 175.523 176.300 -0.152 0.000 0.968 47 R CA -0.727 55.290 56.100 -0.138 0.000 0.924 47 R CB 1.417 31.613 30.300 -0.173 0.000 1.162 47 R HN 0.134 nan 8.270 nan 0.000 0.465 48 Q N 0.555 120.299 119.800 -0.094 0.000 2.266 48 Q HA 0.248 4.587 4.340 -0.002 0.000 0.261 48 Q C 0.212 176.089 176.000 -0.204 0.000 0.985 48 Q CA -0.685 55.055 55.803 -0.105 0.000 0.873 48 Q CB 2.410 31.135 28.738 -0.022 0.000 1.306 48 Q HN 0.676 nan 8.270 nan 0.000 0.447 49 T N 0.046 114.394 114.554 -0.344 0.000 2.904 49 T HA -0.048 4.301 4.350 -0.002 0.000 0.267 49 T C -0.131 174.079 174.700 -0.816 0.000 1.059 49 T CA 1.117 62.777 62.100 -0.734 0.000 1.137 49 T CB 0.042 68.220 68.868 -1.150 0.000 0.879 49 T HN 0.461 nan 8.240 nan 0.000 0.467 50 W N -0.720 120.568 121.300 -0.019 0.000 3.017 50 W HA 0.558 5.216 4.660 -0.002 0.000 0.341 50 W C 0.997 177.513 176.519 -0.006 0.000 1.180 50 W CA -0.952 56.384 57.345 -0.016 0.000 1.097 50 W CB 1.270 30.713 29.460 -0.029 0.000 1.468 50 W HN -0.360 nan 8.180 nan 0.000 0.584 51 S N -0.078 115.797 115.700 0.292 0.000 2.486 51 S HA 0.158 4.627 4.470 -0.002 0.000 0.220 51 S C 0.691 175.367 174.600 0.126 0.000 1.011 51 S CA 0.295 58.591 58.200 0.160 0.000 0.921 51 S CB -0.076 63.201 63.200 0.128 0.000 0.785 51 S HN 0.544 nan 8.310 nan 0.000 0.517 52 G N 2.020 110.895 108.800 0.125 0.000 2.547 52 G HA2 0.497 4.456 3.960 -0.002 0.000 0.291 52 G HA3 0.497 4.456 3.960 -0.002 0.000 0.291 52 G C -2.999 171.938 174.900 0.061 0.000 1.211 52 G CA -1.566 43.574 45.100 0.066 0.000 0.950 52 G HN 0.055 nan 8.290 nan 0.000 0.504 53 P HA 0.159 nan 4.420 nan 0.000 0.267 53 P C 0.670 177.979 177.300 0.014 0.000 1.201 53 P CA 0.271 63.390 63.100 0.032 0.000 0.775 53 P CB 0.746 32.458 31.700 0.020 0.000 0.854 54 G N 0.967 109.791 108.800 0.040 0.000 2.510 54 G HA2 0.260 4.218 3.960 -0.002 0.000 0.280 54 G HA3 0.260 4.218 3.960 -0.002 0.000 0.280 54 G C -0.603 174.286 174.900 -0.018 0.000 1.386 54 G CA -0.407 44.707 45.100 0.023 0.000 1.047 54 G HN 0.387 nan 8.290 nan 0.000 0.527 55 T N 1.437 115.952 114.554 -0.065 0.000 2.871 55 T HA 0.226 4.574 4.350 -0.002 0.000 0.296 55 T C 0.756 175.535 174.700 0.132 0.000 0.998 55 T CA 0.307 62.334 62.100 -0.121 0.000 1.162 55 T CB 0.083 68.728 68.868 -0.372 0.000 0.947 55 T HN 0.478 nan 8.240 nan 0.000 0.536 56 T N 4.709 119.325 114.554 0.105 0.000 2.923 56 T HA 0.031 4.379 4.350 -0.002 0.000 0.304 56 T C 0.883 175.786 174.700 0.340 0.000 1.044 56 T CA -0.087 62.143 62.100 0.215 0.000 1.141 56 T CB 0.096 69.117 68.868 0.255 0.000 1.023 56 T HN 0.638 nan 8.240 nan 0.000 0.533 57 K N 2.965 123.501 120.400 0.227 0.000 2.414 57 K HA 0.145 4.464 4.320 -0.002 0.000 0.272 57 K C 0.275 176.956 176.600 0.134 0.000 0.993 57 K CA -0.546 55.821 56.287 0.134 0.000 0.964 57 K CB 0.422 32.933 32.500 0.019 0.000 0.925 57 K HN 0.581 nan 8.250 nan 0.000 0.487 58 R N 0.658 121.192 120.500 0.057 0.000 3.627 58 R HA -0.241 4.098 4.340 -0.002 0.000 0.281 58 R C 0.506 176.845 176.300 0.064 0.000 1.140 58 R CA 0.818 56.937 56.100 0.030 0.000 0.761 58 R CB -2.431 27.847 30.300 -0.037 0.000 1.181 58 R HN 0.816 nan 8.270 nan 0.000 0.472 59 F N 1.922 121.919 119.950 0.079 0.000 2.091 59 F HA -0.102 4.423 4.527 -0.002 0.000 0.299 59 F C -0.626 174.973 175.800 -0.334 0.000 1.103 59 F CA 1.781 59.755 58.000 -0.043 0.000 1.228 59 F CB -0.795 38.250 39.000 0.075 0.000 0.984 59 F HN 0.023 nan 8.300 nan 0.000 0.477 60 P HA -0.190 nan 4.420 nan 0.000 0.213 60 P C 1.328 178.072 177.300 -0.927 0.000 1.170 60 P CA 2.253 64.629 63.100 -1.207 0.000 0.902 60 P CB -0.070 31.273 31.700 -0.594 0.000 0.789 61 E N -1.127 118.786 120.200 -0.479 0.000 2.171 61 E HA -0.143 4.206 4.350 -0.002 0.000 0.197 61 E C 1.942 178.356 176.600 -0.310 0.000 0.997 61 E CA 1.672 57.874 56.400 -0.329 0.000 0.810 61 E CB -1.426 28.164 29.700 -0.183 0.000 0.738 61 E HN 0.277 nan 8.360 nan 0.000 0.467 62 T N -0.309 114.042 114.554 -0.338 0.000 2.812 62 T HA -0.051 4.298 4.350 -0.002 0.000 0.264 62 T C 1.978 176.499 174.700 -0.299 0.000 1.042 62 T CA 0.990 62.937 62.100 -0.255 0.000 1.140 62 T CB -0.171 68.588 68.868 -0.182 0.000 0.870 62 T HN -0.018 nan 8.240 nan 0.000 0.445 63 V N 1.425 121.020 119.914 -0.532 0.000 2.379 63 V HA -0.053 4.066 4.120 -0.002 0.000 0.245 63 V C 2.388 178.350 176.094 -0.221 0.000 1.044 63 V CA 0.995 63.035 62.300 -0.433 0.000 1.036 63 V CB -0.592 30.800 31.823 -0.717 0.000 0.664 63 V HN 0.277 nan 8.190 nan 0.000 0.453 64 L N 0.897 121.931 121.223 -0.314 0.000 1.989 64 L HA -0.119 4.220 4.340 -0.002 0.000 0.211 64 L C 2.495 179.319 176.870 -0.076 0.000 1.071 64 L CA 2.488 57.231 54.840 -0.162 0.000 0.749 64 L CB -1.073 40.849 42.059 -0.228 0.000 0.890 64 L HN 0.260 nan 8.230 nan 0.000 0.431 65 A N -0.916 121.847 122.820 -0.095 0.000 1.930 65 A HA -0.183 4.136 4.320 -0.002 0.000 0.217 65 A C 2.379 179.993 177.584 0.051 0.000 1.175 65 A CA 1.466 53.487 52.037 -0.026 0.000 0.627 65 A CB -0.473 18.502 19.000 -0.042 0.000 0.815 65 A HN 0.472 nan 8.150 nan 0.000 0.443 66 R N -1.193 119.348 120.500 0.069 0.000 2.092 66 R HA -0.132 4.207 4.340 -0.002 0.000 0.231 66 R C 2.339 178.820 176.300 0.301 0.000 1.119 66 R CA 1.310 57.561 56.100 0.252 0.000 0.970 66 R CB -0.904 29.516 30.300 0.200 0.000 0.864 66 R HN 0.666 nan 8.270 nan 0.000 0.440 67 c N 0.490 119.187 118.600 0.163 0.000 2.432 67 c HA -0.073 4.496 4.570 -0.002 0.000 0.277 67 c C 2.642 176.815 174.090 0.138 0.000 1.249 67 c CA 0.686 57.102 56.329 0.146 0.000 1.725 67 c CB -0.739 41.826 42.510 0.092 0.000 2.028 67 c HN 0.278 nan 8.230 nan 0.000 0.477 68 V N 1.242 121.211 119.914 0.092 0.000 2.287 68 V HA -0.194 3.925 4.120 -0.002 0.000 0.248 68 V C 2.605 178.742 176.094 0.072 0.000 1.053 68 V CA 2.437 64.775 62.300 0.064 0.000 1.027 68 V CB -0.846 30.998 31.823 0.036 0.000 0.646 68 V HN 0.541 nan 8.190 nan 0.000 0.447 69 K N -0.350 120.112 120.400 0.104 0.000 2.032 69 K HA -0.246 4.073 4.320 -0.002 0.000 0.209 69 K C 2.085 178.709 176.600 0.040 0.000 1.048 69 K CA 1.924 58.271 56.287 0.099 0.000 0.927 69 K CB -0.711 31.911 32.500 0.203 0.000 0.712 69 K HN 0.538 nan 8.250 nan 0.000 0.441 70 Y N 0.860 121.123 120.300 -0.063 0.000 2.145 70 Y HA -0.238 4.311 4.550 -0.002 0.000 0.286 70 Y C 2.233 178.123 175.900 -0.018 0.000 1.145 70 Y CA 2.481 60.465 58.100 -0.193 0.000 1.148 70 Y CB -0.591 37.669 38.460 -0.334 0.000 0.981 70 Y HN 0.345 nan 8.280 nan 0.000 0.507 71 T N -2.677 111.941 114.554 0.106 0.000 2.995 71 T HA -0.117 4.231 4.350 -0.002 0.000 0.269 71 T C 1.518 176.198 174.700 -0.033 0.000 1.091 71 T CA 1.399 63.529 62.100 0.049 0.000 1.128 71 T CB -0.322 68.577 68.868 0.052 0.000 0.891 71 T HN 0.474 nan 8.240 nan 0.000 0.492 72 E N 0.983 121.149 120.200 -0.055 0.000 2.028 72 E HA 0.021 4.369 4.350 -0.002 0.000 0.191 72 E C 2.055 178.560 176.600 -0.158 0.000 0.988 72 E CA 1.336 57.688 56.400 -0.079 0.000 0.799 72 E CB -0.296 29.370 29.700 -0.057 0.000 0.755 72 E HN 0.549 nan 8.360 nan 0.000 0.447 73 I N 0.002 120.411 120.570 -0.269 0.000 2.454 73 I HA -0.198 3.971 4.170 -0.002 0.000 0.254 73 I C 0.478 176.167 176.117 -0.715 0.000 1.156 73 I CA 1.056 62.061 61.300 -0.492 0.000 1.433 73 I CB -0.133 37.449 38.000 -0.696 0.000 1.082 73 I HN 0.079 nan 8.210 nan 0.000 0.432 74 H N -0.019 118.861 119.070 -0.316 0.000 2.418 74 H HA 0.198 4.752 4.556 -0.002 0.000 0.238 74 H C -1.847 173.422 175.328 -0.098 0.000 1.403 74 H CA -1.645 54.253 56.048 -0.250 0.000 1.419 74 H CB 0.295 29.785 29.762 -0.452 0.000 1.463 74 H HN -0.063 nan 8.280 nan 0.000 0.515 75 P HA -0.288 nan 4.420 nan 0.000 0.218 75 P C 1.596 178.950 177.300 0.090 0.000 1.147 75 P CA 1.300 64.420 63.100 0.034 0.000 0.827 75 P CB 0.417 32.127 31.700 0.017 0.000 0.778 76 E N -1.153 119.120 120.200 0.120 0.000 2.268 76 E HA -0.137 4.211 4.350 -0.002 0.000 0.195 76 E C 1.246 177.991 176.600 0.242 0.000 0.995 76 E CA 1.122 57.616 56.400 0.157 0.000 0.836 76 E CB -0.716 29.067 29.700 0.137 0.000 0.763 76 E HN 0.231 nan 8.360 nan 0.000 0.491 77 M N 0.366 120.069 119.600 0.172 0.000 2.419 77 M HA 0.220 4.698 4.480 -0.002 0.000 0.252 77 M C 1.392 177.589 176.300 -0.172 0.000 1.143 77 M CA 0.041 55.369 55.300 0.047 0.000 0.985 77 M CB -0.017 32.680 32.600 0.163 0.000 1.489 77 M HN 0.011 nan 8.290 nan 0.000 0.484 78 R N -0.072 120.422 120.500 -0.010 0.000 2.276 78 R HA -0.065 4.273 4.340 -0.002 0.000 0.203 78 R C 2.049 178.326 176.300 -0.039 0.000 1.017 78 R CA 0.712 56.800 56.100 -0.022 0.000 1.010 78 R CB -0.169 30.149 30.300 0.031 0.000 0.900 78 R HN 0.507 nan 8.270 nan 0.000 0.469 79 H N -1.246 117.851 119.070 0.045 0.000 2.518 79 H HA -0.009 4.546 4.556 -0.002 0.000 0.289 79 H C 0.344 175.696 175.328 0.039 0.000 1.051 79 H CA 0.387 56.457 56.048 0.036 0.000 1.280 79 H CB -0.642 29.139 29.762 0.031 0.000 1.380 79 H HN -0.099 nan 8.280 nan 0.000 0.566 80 V N 3.101 122.758 119.914 -0.428 0.000 2.585 80 V HA -0.084 4.035 4.120 -0.002 0.000 0.296 80 V C 0.501 176.559 176.094 -0.060 0.000 1.035 80 V CA 0.147 62.309 62.300 -0.230 0.000 1.084 80 V CB 1.041 32.719 31.823 -0.241 0.000 0.953 80 V HN 0.326 nan 8.190 nan 0.000 0.483 81 D N 4.002 124.400 120.400 -0.004 0.000 2.411 81 D HA 0.162 4.801 4.640 -0.002 0.000 0.225 81 D C 0.843 177.165 176.300 0.036 0.000 1.156 81 D CA -0.243 53.770 54.000 0.022 0.000 0.874 81 D CB 1.149 41.969 40.800 0.034 0.000 1.034 81 D HN 0.586 nan 8.370 nan 0.000 0.502 82 c N 2.845 121.469 118.600 0.040 0.000 2.432 82 c HA -0.149 4.420 4.570 -0.002 0.000 0.277 82 c C 2.439 176.593 174.090 0.107 0.000 1.249 82 c CA 0.485 56.854 56.329 0.066 0.000 1.725 82 c CB -0.590 41.952 42.510 0.054 0.000 2.028 82 c HN 0.687 nan 8.230 nan 0.000 0.477 83 Q N 1.457 121.314 119.800 0.094 0.000 2.077 83 Q HA -0.175 4.164 4.340 -0.002 0.000 0.206 83 Q C 2.283 178.364 176.000 0.135 0.000 0.989 83 Q CA 2.416 58.298 55.803 0.130 0.000 0.853 83 Q CB -0.662 28.129 28.738 0.088 0.000 0.907 83 Q HN 0.602 nan 8.270 nan 0.000 0.418 84 S N -1.073 114.675 115.700 0.080 0.000 2.365 84 S HA -0.152 4.316 4.470 -0.002 0.000 0.225 84 S C 1.880 176.511 174.600 0.050 0.000 1.039 84 S CA 1.355 59.584 58.200 0.048 0.000 1.033 84 S CB -0.460 62.761 63.200 0.035 0.000 0.887 84 S HN 0.310 nan 8.310 nan 0.000 0.447 85 V N 1.309 121.273 119.914 0.083 0.000 2.287 85 V HA -0.205 3.913 4.120 -0.002 0.000 0.248 85 V C 1.913 178.108 176.094 0.169 0.000 1.053 85 V CA 1.784 64.145 62.300 0.101 0.000 1.027 85 V CB -0.742 31.141 31.823 0.100 0.000 0.646 85 V HN 0.743 nan 8.190 nan 0.000 0.447 86 W N 1.262 122.581 121.300 0.032 0.000 2.363 86 W HA -0.193 4.466 4.660 -0.002 0.000 0.296 86 W C 1.920 178.457 176.519 0.030 0.000 1.212 86 W CA 1.795 59.150 57.345 0.016 0.000 1.260 86 W CB -0.168 29.258 29.460 -0.056 0.000 1.131 86 W HN 0.353 nan 8.180 nan 0.000 0.530 87 D N 0.672 120.910 120.400 -0.271 0.000 2.178 87 D HA -0.102 4.536 4.640 -0.002 0.000 0.202 87 D C 2.322 178.410 176.300 -0.354 0.000 0.974 87 D CA 1.749 55.513 54.000 -0.393 0.000 0.841 87 D CB -0.616 40.095 40.800 -0.149 0.000 0.953 87 D HN 0.207 nan 8.370 nan 0.000 0.478 88 A N 0.037 122.740 122.820 -0.195 0.000 1.930 88 A HA -0.071 4.248 4.320 -0.002 0.000 0.215 88 A C 1.941 179.470 177.584 -0.092 0.000 1.176 88 A CA 0.379 52.341 52.037 -0.125 0.000 0.632 88 A CB -0.619 18.352 19.000 -0.048 0.000 0.819 88 A HN 0.115 nan 8.150 nan 0.000 0.445 89 F N 0.913 120.715 119.950 -0.246 0.000 2.031 89 F HA -0.110 4.415 4.527 -0.002 0.000 0.295 89 F C 2.192 177.773 175.800 -0.366 0.000 1.133 89 F CA 1.864 59.761 58.000 -0.171 0.000 1.188 89 F CB -0.595 38.323 39.000 -0.136 0.000 0.974 89 F HN 0.140 nan 8.300 nan 0.000 0.473 90 K N -0.205 119.750 120.400 -0.742 0.000 2.077 90 K HA -0.226 4.092 4.320 -0.002 0.000 0.213 90 K C 2.231 178.339 176.600 -0.821 0.000 1.051 90 K CA 1.660 57.283 56.287 -1.107 0.000 0.929 90 K CB -1.023 30.652 32.500 -1.375 0.000 0.715 90 K HN 0.464 nan 8.250 nan 0.000 0.451 91 G N 0.192 108.682 108.800 -0.517 0.000 2.432 91 G HA2 -0.239 3.720 3.960 -0.002 0.000 0.219 91 G HA3 -0.239 3.720 3.960 -0.002 0.000 0.219 91 G C 1.510 176.226 174.900 -0.307 0.000 1.135 91 G CA 0.942 45.827 45.100 -0.358 0.000 0.767 91 G HN 0.432 nan 8.290 nan 0.000 0.550 92 A N 0.449 123.105 122.820 -0.273 0.000 2.024 92 A HA 0.132 4.451 4.320 -0.002 0.000 0.220 92 A C 1.940 179.406 177.584 -0.197 0.000 1.164 92 A CA 1.783 53.631 52.037 -0.314 0.000 0.643 92 A CB -0.395 18.250 19.000 -0.592 0.000 0.806 92 A HN 0.911 nan 8.150 nan 0.000 0.451 93 F N -3.356 116.529 119.950 -0.108 0.000 2.876 93 F HA 0.482 5.007 4.527 -0.002 0.000 0.344 93 F C 0.089 175.898 175.800 0.016 0.000 1.029 93 F CA -1.344 56.656 58.000 0.000 0.000 1.154 93 F CB 0.116 39.226 39.000 0.184 0.000 1.040 93 F HN -0.171 nan 8.300 nan 0.000 0.576 94 I N 2.625 122.799 120.570 -0.661 0.000 2.710 94 I HA 0.000 4.169 4.170 -0.002 0.000 0.286 94 I C 1.212 177.236 176.117 -0.155 0.000 1.181 94 I CA 0.808 61.866 61.300 -0.402 0.000 1.430 94 I CB 0.206 37.911 38.000 -0.491 0.000 1.367 94 I HN 0.566 nan 8.210 nan 0.000 0.577 95 S N 2.682 118.337 115.700 -0.075 0.000 2.929 95 S HA -0.195 4.273 4.470 -0.002 0.000 0.271 95 S C 0.394 174.975 174.600 -0.031 0.000 1.295 95 S CA 1.065 59.212 58.200 -0.087 0.000 1.277 95 S CB -0.984 62.132 63.200 -0.140 0.000 1.557 95 S HN 0.698 nan 8.310 nan 0.000 0.666 96 K N 0.949 121.401 120.400 0.087 0.000 2.156 96 K HA 0.388 4.706 4.320 -0.002 0.000 0.250 96 K C -0.067 176.737 176.600 0.340 0.000 0.955 96 K CA -0.823 55.595 56.287 0.218 0.000 0.855 96 K CB 0.659 33.245 32.500 0.143 0.000 1.101 96 K HN 0.235 nan 8.250 nan 0.000 0.434 97 H N 4.237 123.540 119.070 0.389 0.000 2.899 97 H HA 0.060 4.615 4.556 -0.002 0.000 0.303 97 H C -1.885 173.533 175.328 0.150 0.000 1.042 97 H CA -1.641 54.579 56.048 0.287 0.000 1.479 97 H CB 1.138 30.950 29.762 0.084 0.000 1.493 97 H HN 0.323 nan 8.280 nan 0.000 0.534 98 P HA -0.006 nan 4.420 nan 0.000 0.242 98 P C 0.702 177.970 177.300 -0.052 0.000 1.197 98 P CA 0.399 63.470 63.100 -0.049 0.000 0.765 98 P CB -0.175 31.355 31.700 -0.283 0.000 0.936 99 c N -0.691 118.057 118.600 0.248 0.000 2.791 99 c HA 0.223 4.792 4.570 -0.002 0.000 0.270 99 c C 1.122 175.256 174.090 0.073 0.000 1.257 99 c CA 0.116 56.508 56.329 0.105 0.000 1.699 99 c CB -0.979 41.618 42.510 0.145 0.000 1.904 99 c HN 0.211 nan 8.230 nan 0.000 0.603 100 D N 0.340 120.812 120.400 0.120 0.000 2.535 100 D HA 0.217 4.856 4.640 -0.002 0.000 0.229 100 D C 0.313 176.663 176.300 0.083 0.000 1.238 100 D CA 0.016 54.055 54.000 0.064 0.000 0.824 100 D CB 0.298 41.126 40.800 0.047 0.000 1.045 100 D HN 0.237 nan 8.370 nan 0.000 0.500 101 I N 2.045 122.675 120.570 0.099 0.000 2.634 101 I HA 0.103 4.271 4.170 -0.002 0.000 0.284 101 I C 1.201 177.385 176.117 0.112 0.000 1.124 101 I CA 0.375 61.743 61.300 0.113 0.000 1.417 101 I CB 0.568 38.665 38.000 0.161 0.000 1.396 101 I HN -0.074 nan 8.210 nan 0.000 0.571 102 T N 0.929 115.548 114.554 0.108 0.000 2.906 102 T HA 0.384 4.732 4.350 -0.002 0.000 0.295 102 T C 0.839 175.634 174.700 0.159 0.000 1.075 102 T CA -0.813 61.353 62.100 0.110 0.000 1.005 102 T CB 2.095 71.003 68.868 0.066 0.000 1.136 102 T HN 0.569 nan 8.240 nan 0.000 0.498 103 E N 0.755 121.045 120.200 0.149 0.000 2.108 103 E HA -0.300 4.049 4.350 -0.002 0.000 0.203 103 E C 1.696 178.380 176.600 0.140 0.000 1.022 103 E CA 2.176 58.672 56.400 0.160 0.000 0.823 103 E CB -0.251 29.499 29.700 0.084 0.000 0.744 103 E HN 0.786 nan 8.360 nan 0.000 0.456 104 E N 1.124 121.372 120.200 0.081 0.000 2.147 104 E HA -0.214 4.135 4.350 -0.002 0.000 0.199 104 E C 1.710 178.330 176.600 0.034 0.000 1.005 104 E CA 1.413 57.842 56.400 0.049 0.000 0.810 104 E CB -0.213 29.504 29.700 0.029 0.000 0.736 104 E HN 0.269 nan 8.360 nan 0.000 0.460 105 D N -0.424 119.985 120.400 0.014 0.000 2.190 105 D HA -0.174 4.464 4.640 -0.002 0.000 0.200 105 D C 1.070 177.293 176.300 -0.129 0.000 0.992 105 D CA 1.138 55.080 54.000 -0.096 0.000 0.854 105 D CB -0.123 40.560 40.800 -0.194 0.000 0.936 105 D HN 0.387 nan 8.370 nan 0.000 0.462 106 Y N 0.485 120.808 120.300 0.038 0.000 2.468 106 Y HA 0.037 4.586 4.550 -0.002 0.000 0.268 106 Y C 2.126 178.008 175.900 -0.029 0.000 1.177 106 Y CA -0.312 57.795 58.100 0.011 0.000 1.265 106 Y CB 0.423 38.896 38.460 0.023 0.000 1.103 106 Y HN -0.213 nan 8.280 nan 0.000 0.522 107 Q N 0.542 120.400 119.800 0.095 0.000 2.061 107 Q HA -0.144 4.195 4.340 -0.002 0.000 0.204 107 Q C -0.532 175.483 176.000 0.024 0.000 0.984 107 Q CA 1.620 57.450 55.803 0.045 0.000 0.846 107 Q CB -1.801 26.953 28.738 0.026 0.000 0.902 107 Q HN 0.367 nan 8.270 nan 0.000 0.421 108 P HA -0.153 nan 4.420 nan 0.000 0.215 108 P C 1.594 178.895 177.300 0.001 0.000 1.157 108 P CA 0.790 63.888 63.100 -0.004 0.000 0.868 108 P CB -0.182 31.503 31.700 -0.025 0.000 0.788 109 L N -0.998 120.233 121.223 0.012 0.000 1.971 109 L HA -0.199 4.140 4.340 -0.002 0.000 0.215 109 L C 2.218 179.077 176.870 -0.018 0.000 1.072 109 L CA 2.258 57.097 54.840 -0.001 0.000 0.758 109 L CB -1.477 40.585 42.059 0.005 0.000 0.889 109 L HN -0.125 nan 8.230 nan 0.000 0.433 110 M N -0.632 118.959 119.600 -0.014 0.000 2.144 110 M HA -0.265 4.214 4.480 -0.002 0.000 0.260 110 M C 2.298 178.588 176.300 -0.017 0.000 1.067 110 M CA 1.739 57.017 55.300 -0.037 0.000 1.095 110 M CB -1.311 31.268 32.600 -0.035 0.000 1.365 110 M HN 0.363 nan 8.290 nan 0.000 0.406 111 K N 0.678 121.076 120.400 -0.003 0.000 2.002 111 K HA -0.096 4.222 4.320 -0.002 0.000 0.209 111 K C 2.014 178.622 176.600 0.014 0.000 1.048 111 K CA 1.140 57.430 56.287 0.005 0.000 0.930 111 K CB -0.093 32.410 32.500 0.006 0.000 0.714 111 K HN 0.267 nan 8.250 nan 0.000 0.438 112 L N -0.605 120.625 121.223 0.011 0.000 2.201 112 L HA -0.059 4.280 4.340 -0.002 0.000 0.212 112 L C 1.925 178.809 176.870 0.023 0.000 1.105 112 L CA 1.096 55.950 54.840 0.023 0.000 0.775 112 L CB -0.139 41.930 42.059 0.016 0.000 0.913 112 L HN 0.365 nan 8.230 nan 0.000 0.440 113 G N -1.031 107.768 108.800 -0.002 0.000 3.502 113 G HA2 0.073 4.032 3.960 -0.002 0.000 0.267 113 G HA3 0.073 4.032 3.960 -0.002 0.000 0.267 113 G C 0.379 175.270 174.900 -0.013 0.000 1.090 113 G CA -0.201 44.885 45.100 -0.023 0.000 0.795 113 G HN 0.117 nan 8.290 nan 0.000 0.535 114 T N 0.583 115.146 114.554 0.015 0.000 2.933 114 T HA 0.261 4.610 4.350 -0.002 0.000 0.306 114 T C -0.123 174.598 174.700 0.035 0.000 1.045 114 T CA 0.573 62.684 62.100 0.018 0.000 1.143 114 T CB 1.172 70.055 68.868 0.024 0.000 1.003 114 T HN 0.428 nan 8.240 nan 0.000 0.540 115 Q N 1.155 120.966 119.800 0.019 0.000 2.327 115 Q HA 0.285 4.624 4.340 -0.002 0.000 0.265 115 Q C -1.589 174.411 176.000 -0.000 0.000 0.993 115 Q CA -0.522 55.292 55.803 0.017 0.000 0.885 115 Q CB 1.630 30.364 28.738 -0.006 0.000 1.379 115 Q HN 0.608 nan 8.270 nan 0.000 0.408 116 T N 3.249 117.795 114.554 -0.012 0.000 2.811 116 T HA 0.366 4.715 4.350 -0.002 0.000 0.309 116 T C -0.179 174.470 174.700 -0.084 0.000 1.005 116 T CA -0.352 61.730 62.100 -0.031 0.000 0.955 116 T CB 0.306 69.162 68.868 -0.019 0.000 0.970 116 T HN 0.428 nan 8.240 nan 0.000 0.496 117 V N 2.881 122.720 119.914 -0.125 0.000 2.567 117 V HA 0.579 4.698 4.120 -0.002 0.000 0.289 117 V C -2.481 173.537 176.094 -0.126 0.000 1.049 117 V CA -2.740 59.397 62.300 -0.272 0.000 0.969 117 V CB 0.431 31.969 31.823 -0.476 0.000 0.995 117 V HN 0.451 nan 8.190 nan 0.000 0.471 118 P HA 0.000 nan 4.420 nan 0.000 0.255 118 P C 1.181 178.504 177.300 0.039 0.000 1.151 118 P CA 0.525 63.652 63.100 0.045 0.000 0.767 118 P CB -0.096 31.702 31.700 0.164 0.000 0.736 119 c N 1.895 120.494 118.600 -0.002 0.000 2.419 119 c HA -0.105 4.463 4.570 -0.002 0.000 0.281 119 c C 1.732 175.815 174.090 -0.012 0.000 1.336 119 c CA 0.788 57.093 56.329 -0.040 0.000 1.770 119 c CB -1.463 41.017 42.510 -0.050 0.000 1.929 119 c HN 0.585 nan 8.230 nan 0.000 0.509 120 N N 0.218 118.943 118.700 0.041 0.000 2.336 120 N HA -0.005 4.734 4.740 -0.002 0.000 0.189 120 N C 0.562 176.144 175.510 0.120 0.000 1.113 120 N CA 0.358 53.443 53.050 0.058 0.000 0.858 120 N CB -0.430 38.093 38.487 0.061 0.000 0.970 120 N HN 0.533 nan 8.380 nan 0.000 0.471 121 K N 1.102 121.605 120.400 0.171 0.000 2.981 121 K HA 0.360 4.679 4.320 -0.002 0.000 0.213 121 K C -0.359 176.419 176.600 0.297 0.000 1.154 121 K CA -0.226 56.211 56.287 0.251 0.000 1.111 121 K CB 0.768 33.454 32.500 0.310 0.000 0.975 121 K HN 0.222 nan 8.250 nan 0.000 0.462 122 I N 1.588 122.275 120.570 0.194 0.000 2.412 122 I HA 0.257 4.426 4.170 -0.002 0.000 0.296 122 I C -0.689 175.525 176.117 0.162 0.000 0.987 122 I CA -1.210 60.190 61.300 0.167 0.000 1.180 122 I CB 1.532 39.476 38.000 -0.093 0.000 1.340 122 I HN -0.076 nan 8.210 nan 0.000 0.455 123 L N 7.969 129.333 121.223 0.236 0.000 2.372 123 L HA 0.533 4.872 4.340 -0.002 0.000 0.273 123 L C -0.818 176.189 176.870 0.229 0.000 0.989 123 L CA -0.115 54.809 54.840 0.141 0.000 0.841 123 L CB 1.036 43.180 42.059 0.142 0.000 1.225 123 L HN 0.422 nan 8.230 nan 0.000 0.414 124 L N 4.417 125.693 121.223 0.090 0.000 2.448 124 L HA 0.676 5.015 4.340 -0.002 0.000 0.258 124 L C -0.443 176.403 176.870 -0.041 0.000 1.104 124 L CA -0.663 54.188 54.840 0.018 0.000 0.800 124 L CB 1.185 43.245 42.059 0.002 0.000 1.241 124 L HN 0.675 nan 8.230 nan 0.000 0.472 125 W N -1.032 120.174 121.300 -0.157 0.000 2.988 125 W HA 0.614 5.273 4.660 -0.002 0.000 0.355 125 W C -1.550 174.799 176.519 -0.285 0.000 1.233 125 W CA -0.912 56.281 57.345 -0.254 0.000 1.176 125 W CB 1.542 30.888 29.460 -0.190 0.000 1.477 125 W HN 0.388 nan 8.180 nan 0.000 0.582 126 S N 1.198 116.987 115.700 0.148 0.000 2.737 126 S HA 0.467 4.936 4.470 -0.002 0.000 0.269 126 S C -0.116 174.623 174.600 0.230 0.000 1.150 126 S CA -0.365 57.885 58.200 0.084 0.000 1.077 126 S CB 0.444 63.577 63.200 -0.111 0.000 1.075 126 S HN 0.642 nan 8.310 nan 0.000 0.476 127 R N 1.569 122.293 120.500 0.372 0.000 3.963 127 R HA -0.135 4.204 4.340 -0.002 0.000 0.394 127 R C -0.109 176.199 176.300 0.014 0.000 1.131 127 R CA 1.396 57.586 56.100 0.149 0.000 1.059 127 R CB -2.206 28.119 30.300 0.042 0.000 1.614 127 R HN 0.705 nan 8.270 nan 0.000 0.546 128 I N -0.089 120.458 120.570 -0.038 0.000 2.857 128 I HA 0.126 4.295 4.170 -0.002 0.000 0.314 128 I C 1.130 176.909 176.117 -0.563 0.000 1.527 128 I CA -0.423 60.739 61.300 -0.229 0.000 0.786 128 I CB 0.144 38.083 38.000 -0.101 0.000 2.127 128 I HN 0.228 nan 8.210 nan 0.000 0.596 129 K N -0.120 119.613 120.400 -1.112 0.000 2.217 129 K HA -0.084 4.235 4.320 -0.002 0.000 0.202 129 K C 0.693 176.639 176.600 -1.090 0.000 1.051 129 K CA 1.216 56.395 56.287 -1.846 0.000 0.952 129 K CB 0.064 31.081 32.500 -2.471 0.000 0.736 129 K HN 0.321 nan 8.250 nan 0.000 0.453 130 D N 1.741 121.807 120.400 -0.556 0.000 2.092 130 D HA -0.170 4.469 4.640 -0.002 0.000 0.193 130 D C 1.951 178.160 176.300 -0.152 0.000 0.994 130 D CA 0.909 54.758 54.000 -0.252 0.000 0.828 130 D CB -0.173 40.544 40.800 -0.138 0.000 0.963 130 D HN 0.141 nan 8.370 nan 0.000 0.450 131 L N 0.947 122.088 121.223 -0.137 0.000 2.017 131 L HA -0.148 4.191 4.340 -0.002 0.000 0.208 131 L C 2.295 179.200 176.870 0.058 0.000 1.073 131 L CA 1.542 56.383 54.840 0.002 0.000 0.745 131 L CB -0.876 41.190 42.059 0.010 0.000 0.894 131 L HN -0.075 nan 8.230 nan 0.000 0.432 132 A N -0.596 122.156 122.820 -0.113 0.000 1.892 132 A HA -0.293 4.025 4.320 -0.002 0.000 0.218 132 A C 1.945 179.591 177.584 0.103 0.000 1.188 132 A CA 2.093 54.100 52.037 -0.050 0.000 0.631 132 A CB -1.083 17.745 19.000 -0.287 0.000 0.822 132 A HN 0.692 nan 8.150 nan 0.000 0.447 133 H N -0.964 118.121 119.070 0.025 0.000 2.389 133 H HA -0.084 4.471 4.556 -0.002 0.000 0.299 133 H C 2.403 177.802 175.328 0.118 0.000 1.081 133 H CA 1.202 57.299 56.048 0.083 0.000 1.345 133 H CB -0.030 29.744 29.762 0.020 0.000 1.393 133 H HN 0.627 nan 8.280 nan 0.000 0.520 134 Q N 0.106 120.031 119.800 0.209 0.000 2.096 134 Q HA -0.182 4.157 4.340 -0.002 0.000 0.204 134 Q C 1.909 178.020 176.000 0.186 0.000 0.982 134 Q CA 1.556 57.456 55.803 0.162 0.000 0.850 134 Q CB -0.184 28.631 28.738 0.127 0.000 0.901 134 Q HN 0.424 nan 8.270 nan 0.000 0.422 135 F N 1.831 121.850 119.950 0.115 0.000 2.051 135 F HA -0.243 4.283 4.527 -0.003 0.000 0.296 135 F C 2.615 178.467 175.800 0.086 0.000 1.122 135 F CA 2.013 60.083 58.000 0.117 0.000 1.201 135 F CB -0.648 38.496 39.000 0.240 0.000 0.978 135 F HN 0.101 nan 8.300 nan 0.000 0.472 136 T N -1.739 113.043 114.554 0.381 0.000 2.946 136 T HA -0.233 4.116 4.350 -0.002 0.000 0.271 136 T C 1.645 176.369 174.700 0.041 0.000 1.104 136 T CA 1.633 63.843 62.100 0.183 0.000 1.114 136 T CB -0.625 68.401 68.868 0.264 0.000 0.867 136 T HN 0.520 nan 8.240 nan 0.000 0.513 137 Q N 0.113 119.952 119.800 0.065 0.000 2.230 137 Q HA 0.069 4.407 4.340 -0.002 0.000 0.202 137 Q C 2.315 178.277 176.000 -0.063 0.000 0.963 137 Q CA 0.995 56.809 55.803 0.019 0.000 0.866 137 Q CB -0.016 28.752 28.738 0.050 0.000 0.931 137 Q HN 0.493 nan 8.270 nan 0.000 0.452 138 V N -0.211 119.619 119.914 -0.140 0.000 2.391 138 V HA -0.104 4.015 4.120 -0.002 0.000 0.237 138 V C 0.912 176.834 176.094 -0.287 0.000 1.046 138 V CA 0.623 62.795 62.300 -0.214 0.000 1.053 138 V CB -0.079 31.585 31.823 -0.265 0.000 0.704 138 V HN 0.208 nan 8.190 nan 0.000 0.475 139 Q N 0.878 120.385 119.800 -0.489 0.000 2.431 139 Q HA 0.095 4.434 4.340 -0.002 0.000 0.234 139 Q C 1.000 176.849 176.000 -0.252 0.000 1.203 139 Q CA 0.340 55.883 55.803 -0.433 0.000 0.902 139 Q CB 0.129 28.435 28.738 -0.720 0.000 1.455 139 Q HN 0.277 nan 8.270 nan 0.000 0.515 140 R N 1.815 122.206 120.500 -0.182 0.000 2.323 140 R HA -0.043 4.295 4.340 -0.002 0.000 0.198 140 R C 0.169 176.339 176.300 -0.218 0.000 0.988 140 R CA 0.913 56.916 56.100 -0.161 0.000 1.041 140 R CB 0.450 30.692 30.300 -0.097 0.000 0.926 140 R HN 0.706 nan 8.270 nan 0.000 0.476 141 D N -0.961 119.330 120.400 -0.181 0.000 2.363 141 D HA -0.016 4.623 4.640 -0.002 0.000 0.214 141 D C 0.291 176.428 176.300 -0.271 0.000 1.093 141 D CA -0.088 53.811 54.000 -0.169 0.000 0.837 141 D CB 0.196 41.001 40.800 0.008 0.000 0.948 141 D HN -0.029 nan 8.370 nan 0.000 0.507 142 M N 0.300 119.726 119.600 -0.289 0.000 2.409 142 M HA 0.493 4.971 4.480 -0.002 0.000 0.329 142 M C -1.401 174.664 176.300 -0.393 0.000 1.180 142 M CA -0.431 54.798 55.300 -0.118 0.000 1.053 142 M CB 1.491 34.233 32.600 0.236 0.000 1.586 142 M HN -0.200 nan 8.290 nan 0.000 0.461 143 F N 0.510 120.647 119.950 0.313 0.000 2.556 143 F HA 0.592 5.118 4.527 -0.002 0.000 0.314 143 F C 0.334 176.408 175.800 0.457 0.000 1.106 143 F CA -0.814 57.403 58.000 0.363 0.000 0.911 143 F CB 1.857 41.076 39.000 0.365 0.000 1.190 143 F HN 0.598 nan 8.300 nan 0.000 0.448 144 T N -0.615 114.306 114.554 0.611 0.000 2.884 144 T HA 0.306 4.655 4.350 -0.002 0.000 0.277 144 T C 0.776 175.689 174.700 0.356 0.000 0.976 144 T CA -0.707 61.748 62.100 0.592 0.000 0.956 144 T CB 1.032 70.304 68.868 0.673 0.000 1.113 144 T HN 0.526 nan 8.240 nan 0.000 0.554 145 L N 0.423 121.638 121.223 -0.013 0.000 2.131 145 L HA 0.076 4.414 4.340 -0.002 0.000 0.210 145 L C 2.009 178.861 176.870 -0.029 0.000 1.092 145 L CA 1.817 56.283 54.840 -0.622 0.000 0.759 145 L CB -1.390 40.375 42.059 -0.490 0.000 0.903 145 L HN 0.759 nan 8.230 nan 0.000 0.435 146 E N -0.663 119.700 120.200 0.271 0.000 2.502 146 E HA -0.059 4.290 4.350 -0.002 0.000 0.194 146 E C 1.317 178.102 176.600 0.307 0.000 1.062 146 E CA 0.502 57.076 56.400 0.290 0.000 0.867 146 E CB -0.142 29.692 29.700 0.223 0.000 0.888 146 E HN 0.509 nan 8.360 nan 0.000 0.510 147 D N 0.379 120.984 120.400 0.343 0.000 2.349 147 D HA -0.034 4.604 4.640 -0.002 0.000 0.215 147 D C 0.617 177.140 176.300 0.372 0.000 1.016 147 D CA 0.579 54.849 54.000 0.449 0.000 0.870 147 D CB 0.170 41.321 40.800 0.585 0.000 0.917 147 D HN 0.227 nan 8.370 nan 0.000 0.524 148 T N -1.484 113.167 114.554 0.162 0.000 2.934 148 T HA 0.228 4.577 4.350 -0.002 0.000 0.283 148 T C 1.273 175.767 174.700 -0.344 0.000 1.005 148 T CA -0.844 61.227 62.100 -0.048 0.000 1.041 148 T CB 2.173 70.990 68.868 -0.084 0.000 1.042 148 T HN -0.175 nan 8.240 nan 0.000 0.505 149 L N 1.723 122.518 121.223 -0.713 0.000 1.989 149 L HA 0.024 4.362 4.340 -0.002 0.000 0.211 149 L C 2.315 178.965 176.870 -0.367 0.000 1.071 149 L CA 1.647 55.839 54.840 -1.081 0.000 0.749 149 L CB -1.068 40.555 42.059 -0.726 0.000 0.890 149 L HN 0.827 nan 8.230 nan 0.000 0.431 150 L N -0.733 120.375 121.223 -0.193 0.000 2.046 150 L HA -0.125 4.213 4.340 -0.002 0.000 0.208 150 L C 2.502 179.429 176.870 0.094 0.000 1.077 150 L CA 1.335 56.146 54.840 -0.047 0.000 0.747 150 L CB -1.334 40.663 42.059 -0.103 0.000 0.896 150 L HN 0.513 nan 8.230 nan 0.000 0.432 151 G N -1.411 107.437 108.800 0.081 0.000 2.403 151 G HA2 -0.324 3.634 3.960 -0.002 0.000 0.216 151 G HA3 -0.324 3.634 3.960 -0.002 0.000 0.216 151 G C 1.481 176.611 174.900 0.383 0.000 1.154 151 G CA 0.433 45.715 45.100 0.305 0.000 0.784 151 G HN 0.320 nan 8.290 nan 0.000 0.538 152 Y N 1.234 121.595 120.300 0.102 0.000 2.165 152 Y HA -0.078 4.471 4.550 -0.002 0.000 0.286 152 Y C 2.573 178.545 175.900 0.121 0.000 1.155 152 Y CA 1.327 59.494 58.100 0.112 0.000 1.164 152 Y CB -0.139 38.352 38.460 0.051 0.000 0.978 152 Y HN 0.106 nan 8.280 nan 0.000 0.513 153 L N -0.668 120.706 121.223 0.251 0.000 2.079 153 L HA -0.235 4.104 4.340 -0.002 0.000 0.210 153 L C 2.509 179.452 176.870 0.122 0.000 1.081 153 L CA 1.417 56.357 54.840 0.166 0.000 0.752 153 L CB -0.722 41.449 42.059 0.185 0.000 0.896 153 L HN 0.348 nan 8.230 nan 0.000 0.433 154 A N -1.852 121.084 122.820 0.193 0.000 2.197 154 A HA -0.009 4.310 4.320 -0.002 0.000 0.210 154 A C 0.602 178.539 177.584 0.588 0.000 1.180 154 A CA -0.232 51.946 52.037 0.236 0.000 0.846 154 A CB -0.140 18.695 19.000 -0.274 0.000 0.884 154 A HN 0.245 nan 8.150 nan 0.000 0.487 155 D N 1.046 121.772 120.400 0.544 0.000 2.531 155 D HA 0.158 4.797 4.640 -0.002 0.000 0.239 155 D C -0.077 176.431 176.300 0.347 0.000 1.144 155 D CA 1.135 55.449 54.000 0.522 0.000 0.869 155 D CB 0.162 41.117 40.800 0.259 0.000 1.160 155 D HN 0.220 nan 8.370 nan 0.000 0.484 156 D N 0.966 121.563 120.400 0.329 0.000 3.028 156 D HA -0.191 4.448 4.640 -0.002 0.000 0.207 156 D C -0.265 176.188 176.300 0.255 0.000 1.100 156 D CA 0.688 54.815 54.000 0.212 0.000 0.995 156 D CB -1.220 39.657 40.800 0.129 0.000 1.108 156 D HN 0.372 nan 8.370 nan 0.000 0.421 157 L N -0.586 120.879 121.223 0.404 0.000 2.365 157 L HA 0.659 4.998 4.340 -0.002 0.000 0.267 157 L C 0.786 177.868 176.870 0.353 0.000 1.033 157 L CA -0.404 54.687 54.840 0.418 0.000 0.802 157 L CB 1.817 44.245 42.059 0.615 0.000 1.267 157 L HN -0.222 nan 8.230 nan 0.000 0.457 158 T N -0.283 114.366 114.554 0.158 0.000 2.900 158 T HA 0.643 4.991 4.350 -0.002 0.000 0.295 158 T C -1.631 172.865 174.700 -0.339 0.000 1.044 158 T CA -0.442 61.557 62.100 -0.168 0.000 0.995 158 T CB 1.590 70.367 68.868 -0.152 0.000 1.072 158 T HN 0.646 nan 8.240 nan 0.000 0.473 159 W N 0.874 121.768 121.300 -0.677 0.000 3.248 159 W HA 0.685 5.343 4.660 -0.002 0.000 0.311 159 W C -1.401 174.657 176.519 -0.769 0.000 1.258 159 W CA -1.283 55.456 57.345 -1.010 0.000 1.191 159 W CB 0.099 28.448 29.460 -1.852 0.000 1.389 159 W HN 1.014 nan 8.180 nan 0.000 0.561 160 c N 0.855 119.166 118.600 -0.482 0.000 3.292 160 c HA 0.985 5.554 4.570 -0.002 0.000 0.338 160 c C 0.298 174.477 174.090 0.149 0.000 1.323 160 c CA -0.047 56.136 56.329 -0.244 0.000 1.232 160 c CB 1.342 43.695 42.510 -0.262 0.000 1.517 160 c HN 1.577 nan 8.230 nan 0.000 0.470 161 G N -0.057 108.957 108.800 0.356 0.000 2.990 161 G HA2 0.827 4.785 3.960 -0.002 0.000 0.208 161 G HA3 0.827 4.785 3.960 -0.002 0.000 0.208 161 G C -1.299 173.714 174.900 0.188 0.000 1.334 161 G CA -0.559 44.721 45.100 0.300 0.000 1.024 161 G HN 0.965 nan 8.290 nan 0.000 0.574 162 E N -1.030 119.258 120.200 0.146 0.000 2.314 162 E HA 0.300 4.649 4.350 -0.002 0.000 0.272 162 E C -1.635 175.050 176.600 0.140 0.000 0.884 162 E CA -0.776 55.709 56.400 0.141 0.000 0.753 162 E CB 2.834 32.592 29.700 0.097 0.000 1.213 162 E HN 0.269 nan 8.360 nan 0.000 0.432 163 F N 2.981 122.949 119.950 0.030 0.000 2.578 163 F HA -0.004 4.521 4.527 -0.002 0.000 0.381 163 F C 0.392 176.221 175.800 0.048 0.000 1.069 163 F CA 0.323 58.362 58.000 0.065 0.000 1.231 163 F CB 0.060 39.141 39.000 0.135 0.000 1.086 163 F HN 0.513 nan 8.300 nan 0.000 0.564 164 D N 3.048 123.059 120.400 -0.648 0.000 2.751 164 D HA -0.230 4.409 4.640 -0.002 0.000 0.233 164 D C -0.322 175.846 176.300 -0.221 0.000 1.149 164 D CA 1.277 54.927 54.000 -0.584 0.000 0.682 164 D CB -1.269 38.981 40.800 -0.916 0.000 1.068 164 D HN 0.563 nan 8.370 nan 0.000 0.429 165 T N -1.460 113.016 114.554 -0.129 0.000 2.900 165 T HA 0.463 4.812 4.350 -0.002 0.000 0.303 165 T C 0.707 175.375 174.700 -0.054 0.000 1.142 165 T CA -0.043 62.020 62.100 -0.062 0.000 1.007 165 T CB 1.443 70.303 68.868 -0.013 0.000 1.156 165 T HN -0.097 nan 8.240 nan 0.000 0.490 166 S N 1.554 117.230 115.700 -0.039 0.000 2.614 166 S HA 0.319 4.788 4.470 -0.002 0.000 0.230 166 S C 0.325 174.928 174.600 0.004 0.000 0.952 166 S CA -0.397 57.780 58.200 -0.039 0.000 0.949 166 S CB -0.313 62.862 63.200 -0.043 0.000 0.786 166 S HN 0.485 nan 8.310 nan 0.000 0.478 167 K N 1.095 121.514 120.400 0.031 0.000 2.118 167 K HA 0.478 4.796 4.320 -0.002 0.000 0.264 167 K C -0.348 176.298 176.600 0.077 0.000 1.000 167 K CA -0.567 55.763 56.287 0.071 0.000 0.929 167 K CB 0.991 33.539 32.500 0.081 0.000 1.021 167 K HN 0.241 nan 8.250 nan 0.000 0.463 168 I N 2.157 122.772 120.570 0.076 0.000 2.529 168 I HA -0.026 4.143 4.170 -0.002 0.000 0.284 168 I C 0.384 176.396 176.117 -0.175 0.000 1.082 168 I CA -0.319 60.955 61.300 -0.043 0.000 1.406 168 I CB 0.559 38.437 38.000 -0.204 0.000 1.405 168 I HN 0.508 nan 8.210 nan 0.000 0.548 169 N N 5.896 124.517 118.700 -0.133 0.000 2.469 169 N HA 0.113 4.852 4.740 -0.002 0.000 0.239 169 N C -0.083 175.351 175.510 -0.126 0.000 1.053 169 N CA 0.039 53.063 53.050 -0.043 0.000 0.937 169 N CB 0.371 38.902 38.487 0.073 0.000 1.163 169 N HN 0.393 nan 8.380 nan 0.000 0.509 170 Y N 1.218 121.572 120.300 0.090 0.000 2.490 170 Y HA 0.128 4.677 4.550 -0.002 0.000 0.281 170 Y C 2.007 177.942 175.900 0.059 0.000 1.174 170 Y CA 0.160 58.302 58.100 0.070 0.000 1.295 170 Y CB 0.577 39.080 38.460 0.071 0.000 1.062 170 Y HN 0.525 nan 8.280 nan 0.000 0.522 171 Q N -0.067 119.839 119.800 0.178 0.000 2.134 171 Q HA 0.054 4.392 4.340 -0.002 0.000 0.195 171 Q C 0.443 176.512 176.000 0.114 0.000 0.958 171 Q CA 1.141 57.022 55.803 0.129 0.000 0.840 171 Q CB 0.423 29.215 28.738 0.089 0.000 0.918 171 Q HN 0.379 nan 8.270 nan 0.000 0.467 172 S N -1.661 114.121 115.700 0.137 0.000 2.567 172 S HA 0.574 5.043 4.470 -0.002 0.000 0.270 172 S C -1.044 173.702 174.600 0.244 0.000 1.152 172 S CA -1.039 57.267 58.200 0.176 0.000 0.835 172 S CB 1.801 65.126 63.200 0.208 0.000 1.115 172 S HN 0.196 nan 8.310 nan 0.000 0.459 173 c N 1.221 119.897 118.600 0.126 0.000 3.090 173 c HA 0.733 5.302 4.570 -0.002 0.000 0.305 173 c C -2.803 171.130 174.090 -0.262 0.000 1.292 173 c CA -1.290 54.943 56.329 -0.159 0.000 1.482 173 c CB 1.784 44.146 42.510 -0.247 0.000 1.897 173 c HN 0.760 nan 8.230 nan 0.000 0.469 174 P HA 0.082 nan 4.420 nan 0.000 0.264 174 P C -0.929 176.264 177.300 -0.177 0.000 1.193 174 P CA 0.592 63.377 63.100 -0.524 0.000 0.763 174 P CB 0.281 31.522 31.700 -0.765 0.000 0.810 175 D N 2.348 122.738 120.400 -0.017 0.000 2.312 175 D HA 0.020 4.658 4.640 -0.002 0.000 0.252 175 D C 0.808 177.152 176.300 0.073 0.000 1.150 175 D CA -0.319 53.713 54.000 0.053 0.000 0.870 175 D CB 0.349 41.201 40.800 0.086 0.000 1.153 175 D HN 0.361 nan 8.370 nan 0.000 0.457 176 W N 4.652 125.913 121.300 -0.065 0.000 2.331 176 W HA -0.185 4.473 4.660 -0.002 0.000 0.291 176 W C 1.788 178.289 176.519 -0.031 0.000 1.214 176 W CA 1.134 58.445 57.345 -0.056 0.000 1.228 176 W CB 0.122 29.555 29.460 -0.045 0.000 1.135 176 W HN 0.488 nan 8.180 nan 0.000 0.537 177 R N -0.324 120.198 120.500 0.036 0.000 2.123 177 R HA 0.056 4.395 4.340 -0.002 0.000 0.209 177 R C 2.176 178.403 176.300 -0.123 0.000 1.078 177 R CA 1.149 57.160 56.100 -0.148 0.000 1.028 177 R CB -0.223 30.173 30.300 0.160 0.000 0.939 177 R HN -0.010 nan 8.270 nan 0.000 0.463 178 K N -0.518 119.871 120.400 -0.019 0.000 2.284 178 K HA 0.020 4.338 4.320 -0.002 0.000 0.198 178 K C 0.595 177.203 176.600 0.015 0.000 1.048 178 K CA 1.105 57.395 56.287 0.006 0.000 0.987 178 K CB 0.494 33.026 32.500 0.052 0.000 0.800 178 K HN 0.098 nan 8.250 nan 0.000 0.486 179 D N -0.849 119.556 120.400 0.009 0.000 3.032 179 D HA 0.119 4.758 4.640 -0.002 0.000 0.280 179 D C 0.259 176.542 176.300 -0.029 0.000 1.381 179 D CA 0.765 54.808 54.000 0.072 0.000 1.068 179 D CB 0.503 41.392 40.800 0.149 0.000 1.148 179 D HN 0.330 nan 8.370 nan 0.000 0.401 180 c N -0.414 118.104 118.600 -0.136 0.000 3.283 180 c HA 0.496 5.065 4.570 -0.002 0.000 0.359 180 c C 1.178 175.126 174.090 -0.237 0.000 1.160 180 c CA -0.462 55.759 56.329 -0.181 0.000 1.232 180 c CB 0.980 43.425 42.510 -0.108 0.000 1.571 180 c HN 0.287 nan 8.230 nan 0.000 0.522 181 S N 0.251 115.770 115.700 -0.301 0.000 2.501 181 S HA 0.013 4.482 4.470 -0.002 0.000 0.220 181 S C 0.466 175.082 174.600 0.028 0.000 0.997 181 S CA 0.503 58.544 58.200 -0.265 0.000 0.919 181 S CB -0.470 62.447 63.200 -0.471 0.000 0.778 181 S HN 0.806 nan 8.310 nan 0.000 0.523 182 N N 4.270 122.961 118.700 -0.015 0.000 3.259 182 N HA 0.161 4.899 4.740 -0.002 0.000 0.308 182 N C -0.442 175.082 175.510 0.024 0.000 1.334 182 N CA -0.022 53.051 53.050 0.038 0.000 1.202 182 N CB -0.313 38.190 38.487 0.027 0.000 1.485 182 N HN 0.727 nan 8.380 nan 0.000 0.549 183 N N -1.006 117.698 118.700 0.007 0.000 2.485 183 N HA 0.361 5.099 4.740 -0.002 0.000 0.280 183 N C -2.264 173.233 175.510 -0.022 0.000 1.205 183 N CA -1.439 51.564 53.050 -0.079 0.000 0.959 183 N CB 1.529 39.896 38.487 -0.200 0.000 1.206 183 N HN -0.232 nan 8.380 nan 0.000 0.545 184 P HA -0.092 nan 4.420 nan 0.000 0.216 184 P C 1.622 178.901 177.300 -0.036 0.000 1.150 184 P CA 0.773 63.911 63.100 0.062 0.000 0.837 184 P CB 0.252 31.876 31.700 -0.127 0.000 0.786 185 V N -0.463 119.133 119.914 -0.531 0.000 2.283 185 V HA -0.184 3.935 4.120 -0.002 0.000 0.243 185 V C 2.356 178.461 176.094 0.019 0.000 1.039 185 V CA 2.285 64.201 62.300 -0.640 0.000 1.016 185 V CB -1.399 29.957 31.823 -0.778 0.000 0.650 185 V HN 0.126 nan 8.190 nan 0.000 0.449 186 S N 0.004 115.742 115.700 0.064 0.000 2.383 186 S HA -0.170 4.299 4.470 -0.002 0.000 0.229 186 S C 1.964 176.681 174.600 0.194 0.000 1.030 186 S CA 1.496 59.807 58.200 0.185 0.000 1.002 186 S CB -0.243 63.095 63.200 0.231 0.000 0.829 186 S HN 0.371 nan 8.310 nan 0.000 0.467 187 V N 1.231 121.258 119.914 0.189 0.000 2.548 187 V HA -0.109 4.010 4.120 -0.002 0.000 0.249 187 V C 1.809 177.950 176.094 0.079 0.000 1.055 187 V CA 1.496 63.913 62.300 0.195 0.000 1.065 187 V CB -0.732 31.274 31.823 0.304 0.000 0.681 187 V HN 0.510 nan 8.190 nan 0.000 0.462 188 F N 0.198 120.035 119.950 -0.188 0.000 2.075 188 F HA -0.202 4.324 4.527 -0.002 0.000 0.297 188 F C 2.017 177.553 175.800 -0.439 0.000 1.113 188 F CA 1.773 59.360 58.000 -0.690 0.000 1.218 188 F CB -0.466 38.203 39.000 -0.553 0.000 0.984 188 F HN 0.164 nan 8.300 nan 0.000 0.472 189 W N 0.919 122.194 121.300 -0.042 0.000 2.388 189 W HA -0.107 4.552 4.660 -0.002 0.000 0.294 189 W C 2.637 179.041 176.519 -0.192 0.000 1.212 189 W CA 1.394 58.650 57.345 -0.149 0.000 1.271 189 W CB -0.497 28.981 29.460 0.030 0.000 1.126 189 W HN -0.023 nan 8.180 nan 0.000 0.535 190 K N 0.006 120.448 120.400 0.071 0.000 2.032 190 K HA -0.172 4.147 4.320 -0.002 0.000 0.209 190 K C 1.860 178.431 176.600 -0.048 0.000 1.048 190 K CA 2.215 58.521 56.287 0.031 0.000 0.927 190 K CB -0.411 32.127 32.500 0.063 0.000 0.712 190 K HN -0.035 nan 8.250 nan 0.000 0.441 191 T N 0.791 115.264 114.554 -0.134 0.000 2.737 191 T HA -0.120 4.229 4.350 -0.002 0.000 0.265 191 T C 1.892 176.462 174.700 -0.217 0.000 1.038 191 T CA 1.561 63.568 62.100 -0.155 0.000 1.144 191 T CB -0.347 68.416 68.868 -0.175 0.000 0.866 191 T HN 0.262 nan 8.240 nan 0.000 0.434 192 V N 0.398 120.060 119.914 -0.419 0.000 2.307 192 V HA -0.124 3.995 4.120 -0.002 0.000 0.245 192 V C 2.485 178.513 176.094 -0.109 0.000 1.045 192 V CA 1.793 63.869 62.300 -0.373 0.000 1.024 192 V CB -1.430 29.959 31.823 -0.724 0.000 0.651 192 V HN 0.319 nan 8.190 nan 0.000 0.449 193 S N 0.189 115.864 115.700 -0.041 0.000 2.389 193 S HA -0.340 4.129 4.470 -0.002 0.000 0.229 193 S C 2.150 176.808 174.600 0.097 0.000 1.048 193 S CA 2.757 60.999 58.200 0.070 0.000 1.117 193 S CB -0.583 62.647 63.200 0.050 0.000 1.020 193 S HN 0.707 nan 8.310 nan 0.000 0.430 194 R N 0.545 121.066 120.500 0.034 0.000 2.080 194 R HA -0.085 4.254 4.340 -0.002 0.000 0.236 194 R C 2.531 178.854 176.300 0.038 0.000 1.137 194 R CA 1.694 57.811 56.100 0.028 0.000 0.943 194 R CB -0.187 30.116 30.300 0.006 0.000 0.846 194 R HN 0.287 nan 8.270 nan 0.000 0.431 195 R N -0.729 119.790 120.500 0.031 0.000 2.096 195 R HA -0.146 4.193 4.340 -0.002 0.000 0.235 195 R C 2.170 178.527 176.300 0.094 0.000 1.127 195 R CA 1.653 57.775 56.100 0.037 0.000 0.968 195 R CB -0.475 29.830 30.300 0.008 0.000 0.861 195 R HN 0.216 nan 8.270 nan 0.000 0.440 196 F N 1.254 121.181 119.950 -0.039 0.000 2.069 196 F HA -0.191 4.334 4.527 -0.002 0.000 0.298 196 F C 2.260 178.057 175.800 -0.005 0.000 1.113 196 F CA 1.529 59.520 58.000 -0.016 0.000 1.214 196 F CB -0.618 38.384 39.000 0.003 0.000 0.978 196 F HN 0.012 nan 8.300 nan 0.000 0.474 197 A N -0.261 122.583 122.820 0.040 0.000 1.933 197 A HA -0.206 4.113 4.320 -0.002 0.000 0.218 197 A C 2.108 179.643 177.584 -0.082 0.000 1.175 197 A CA 1.827 53.827 52.037 -0.062 0.000 0.628 197 A CB -0.900 18.104 19.000 0.006 0.000 0.814 197 A HN 0.556 nan 8.150 nan 0.000 0.444 198 E N -0.355 119.820 120.200 -0.042 0.000 2.110 198 E HA -0.101 4.248 4.350 -0.002 0.000 0.193 198 E C 2.118 178.679 176.600 -0.065 0.000 0.988 198 E CA 0.931 57.306 56.400 -0.043 0.000 0.804 198 E CB -0.244 29.444 29.700 -0.021 0.000 0.745 198 E HN 0.633 nan 8.360 nan 0.000 0.458 199 A N 1.086 123.853 122.820 -0.089 0.000 2.119 199 A HA 0.171 4.490 4.320 -0.002 0.000 0.217 199 A C 1.246 178.743 177.584 -0.145 0.000 1.153 199 A CA 0.658 52.632 52.037 -0.105 0.000 0.692 199 A CB -0.171 18.769 19.000 -0.101 0.000 0.799 199 A HN 0.231 nan 8.150 nan 0.000 0.458 200 A N -0.844 121.864 122.820 -0.188 0.000 2.351 200 A HA 0.526 4.845 4.320 -0.002 0.000 0.257 200 A C 0.332 177.849 177.584 -0.110 0.000 1.087 200 A CA 0.233 52.156 52.037 -0.190 0.000 0.798 200 A CB -0.227 18.631 19.000 -0.238 0.000 1.033 200 A HN 1.540 nan 8.150 nan 0.000 0.488 201 c N 0.177 118.724 118.600 -0.089 0.000 3.320 201 c HA 0.800 5.369 4.570 -0.002 0.000 0.335 201 c C 0.004 174.065 174.090 -0.049 0.000 1.430 201 c CA 0.130 56.424 56.329 -0.059 0.000 1.271 201 c CB 0.376 42.861 42.510 -0.041 0.000 1.609 201 c HN 1.134 nan 8.230 nan 0.000 0.457 202 D N 0.124 120.502 120.400 -0.038 0.000 4.100 202 D HA -0.206 4.433 4.640 -0.002 0.000 0.138 202 D C -0.297 175.964 176.300 -0.065 0.000 0.819 202 D CA 1.957 55.938 54.000 -0.031 0.000 1.117 202 D CB -1.173 39.625 40.800 -0.004 0.000 0.537 202 D HN 1.018 nan 8.370 nan 0.000 0.539 203 V N 0.904 120.769 119.914 -0.081 0.000 2.407 203 V HA 0.503 4.622 4.120 -0.002 0.000 0.278 203 V C 0.121 176.039 176.094 -0.293 0.000 1.037 203 V CA -0.627 61.550 62.300 -0.205 0.000 0.900 203 V CB 1.524 33.209 31.823 -0.230 0.000 0.983 203 V HN 0.320 nan 8.190 nan 0.000 0.459 204 V N 5.099 124.812 119.914 -0.335 0.000 2.427 204 V HA 0.423 4.542 4.120 -0.002 0.000 0.286 204 V C -0.401 175.391 176.094 -0.503 0.000 1.034 204 V CA -0.692 61.434 62.300 -0.290 0.000 0.893 204 V CB 1.317 33.049 31.823 -0.151 0.000 0.982 204 V HN 0.919 nan 8.190 nan 0.000 0.452 205 H N 2.210 121.120 119.070 -0.268 0.000 2.463 205 H HA 0.714 5.269 4.556 -0.002 0.000 0.332 205 H C -0.443 174.609 175.328 -0.460 0.000 1.127 205 H CA -0.511 55.217 56.048 -0.533 0.000 1.238 205 H CB 1.971 31.166 29.762 -0.946 0.000 1.478 205 H HN 0.476 nan 8.280 nan 0.000 0.499 206 V N 4.395 124.074 119.914 -0.392 0.000 2.588 206 V HA 0.334 4.453 4.120 -0.002 0.000 0.304 206 V C -0.732 175.167 176.094 -0.325 0.000 1.042 206 V CA -0.755 61.337 62.300 -0.346 0.000 0.877 206 V CB 1.460 33.034 31.823 -0.415 0.000 0.996 206 V HN 0.765 nan 8.190 nan 0.000 0.425 207 M N 6.952 126.433 119.600 -0.200 0.000 2.146 207 M HA 0.498 4.977 4.480 -0.002 0.000 0.357 207 M C -1.038 175.221 176.300 -0.068 0.000 1.261 207 M CA -0.128 55.131 55.300 -0.069 0.000 1.106 207 M CB 1.084 33.690 32.600 0.009 0.000 1.612 207 M HN 0.492 nan 8.290 nan 0.000 0.470 208 L N 2.125 123.320 121.223 -0.046 0.000 2.334 208 L HA 0.391 4.730 4.340 -0.002 0.000 0.276 208 L C -0.306 176.550 176.870 -0.024 0.000 1.014 208 L CA -0.922 53.899 54.840 -0.032 0.000 0.815 208 L CB 1.768 43.824 42.059 -0.005 0.000 1.268 208 L HN 0.510 nan 8.230 nan 0.000 0.428 209 D N 1.501 121.888 120.400 -0.022 0.000 2.402 209 D HA 0.142 4.781 4.640 -0.002 0.000 0.235 209 D C 1.127 177.392 176.300 -0.060 0.000 1.226 209 D CA -0.059 53.916 54.000 -0.041 0.000 0.918 209 D CB 1.396 42.173 40.800 -0.038 0.000 1.043 209 D HN 0.642 nan 8.370 nan 0.000 0.506 210 G N 2.170 110.908 108.800 -0.104 0.000 2.807 210 G HA2 -0.156 3.802 3.960 -0.002 0.000 0.207 210 G HA3 -0.156 3.802 3.960 -0.002 0.000 0.207 210 G C 1.282 176.080 174.900 -0.170 0.000 1.151 210 G CA 0.710 45.709 45.100 -0.168 0.000 0.800 210 G HN 0.491 nan 8.290 nan 0.000 0.523 211 S N -0.503 115.131 115.700 -0.110 0.000 2.486 211 S HA 0.238 4.706 4.470 -0.002 0.000 0.220 211 S C 1.211 175.780 174.600 -0.051 0.000 1.011 211 S CA -0.458 57.694 58.200 -0.079 0.000 0.921 211 S CB 0.356 63.523 63.200 -0.054 0.000 0.785 211 S HN 0.096 nan 8.310 nan 0.000 0.517 212 R N 2.025 122.498 120.500 -0.045 0.000 2.756 212 R HA 0.196 4.535 4.340 -0.002 0.000 0.264 212 R C 1.603 177.887 176.300 -0.027 0.000 1.026 212 R CA 0.322 56.403 56.100 -0.031 0.000 1.121 212 R CB -0.109 30.174 30.300 -0.028 0.000 0.999 212 R HN 0.384 nan 8.270 nan 0.000 0.449 213 S N 1.199 116.887 115.700 -0.019 0.000 2.355 213 S HA -0.079 4.389 4.470 -0.002 0.000 0.222 213 S C 0.033 174.629 174.600 -0.007 0.000 1.031 213 S CA 1.249 59.442 58.200 -0.012 0.000 0.993 213 S CB 0.211 63.406 63.200 -0.009 0.000 0.859 213 S HN 0.415 nan 8.310 nan 0.000 0.453 214 K N 1.072 121.465 120.400 -0.012 0.000 2.268 214 K HA 0.380 4.699 4.320 -0.002 0.000 0.276 214 K C 0.394 176.995 176.600 0.002 0.000 1.080 214 K CA -0.134 56.150 56.287 -0.006 0.000 0.910 214 K CB 1.085 33.562 32.500 -0.038 0.000 1.163 214 K HN 0.248 nan 8.250 nan 0.000 0.465 215 I N 1.885 122.477 120.570 0.037 0.000 2.286 215 I HA -0.132 4.036 4.170 -0.002 0.000 0.245 215 I C 0.616 176.813 176.117 0.133 0.000 1.104 215 I CA 0.868 62.201 61.300 0.054 0.000 1.397 215 I CB 0.156 38.184 38.000 0.047 0.000 1.072 215 I HN 0.446 nan 8.210 nan 0.000 0.417 216 F N 1.799 121.767 119.950 0.030 0.000 2.361 216 F HA 0.344 4.870 4.527 -0.002 0.000 0.364 216 F C -0.366 175.464 175.800 0.050 0.000 1.120 216 F CA -1.218 56.821 58.000 0.064 0.000 1.102 216 F CB 0.434 39.479 39.000 0.075 0.000 1.183 216 F HN -0.151 nan 8.300 nan 0.000 0.476 217 D N 5.366 125.351 120.400 -0.692 0.000 2.412 217 D HA 0.207 4.846 4.640 -0.002 0.000 0.224 217 D C 0.497 176.250 176.300 -0.912 0.000 1.093 217 D CA -0.381 53.262 54.000 -0.594 0.000 0.850 217 D CB 1.160 41.793 40.800 -0.279 0.000 1.046 217 D HN 0.639 nan 8.370 nan 0.000 0.507 218 K N 1.736 121.645 120.400 -0.817 0.000 2.442 218 K HA -0.032 4.287 4.320 -0.002 0.000 0.198 218 K C 0.236 176.713 176.600 -0.204 0.000 1.044 218 K CA 0.735 56.741 56.287 -0.469 0.000 0.948 218 K CB 0.384 32.841 32.500 -0.072 0.000 0.762 218 K HN 0.342 nan 8.250 nan 0.000 0.472 219 D N 1.006 121.288 120.400 -0.196 0.000 2.402 219 D HA 0.016 4.654 4.640 -0.002 0.000 0.216 219 D C 0.036 176.242 176.300 -0.157 0.000 1.128 219 D CA 0.155 54.103 54.000 -0.086 0.000 0.833 219 D CB 0.536 41.333 40.800 -0.004 0.000 0.971 219 D HN 0.210 nan 8.370 nan 0.000 0.503 220 S N -0.826 114.750 115.700 -0.207 0.000 2.693 220 S HA 0.209 4.677 4.470 -0.002 0.000 0.276 220 S C 1.502 176.005 174.600 -0.162 0.000 1.192 220 S CA -0.405 57.669 58.200 -0.209 0.000 0.994 220 S CB 1.683 64.791 63.200 -0.152 0.000 1.012 220 S HN -0.093 nan 8.310 nan 0.000 0.550 221 T N 0.724 115.173 114.554 -0.175 0.000 2.833 221 T HA -0.079 4.270 4.350 -0.002 0.000 0.269 221 T C 1.203 175.870 174.700 -0.055 0.000 1.054 221 T CA 1.560 63.585 62.100 -0.124 0.000 1.135 221 T CB -0.609 68.169 68.868 -0.150 0.000 0.869 221 T HN 0.600 nan 8.240 nan 0.000 0.466 222 F N 2.304 122.151 119.950 -0.173 0.000 2.084 222 F HA 0.106 4.632 4.527 -0.002 0.000 0.296 222 F C 2.444 178.248 175.800 0.005 0.000 1.111 222 F CA 1.342 59.278 58.000 -0.106 0.000 1.224 222 F CB -0.895 38.040 39.000 -0.109 0.000 0.991 222 F HN 0.153 nan 8.300 nan 0.000 0.471 223 G N -0.839 107.892 108.800 -0.115 0.000 2.432 223 G HA2 -0.238 3.721 3.960 -0.002 0.000 0.219 223 G HA3 -0.238 3.721 3.960 -0.002 0.000 0.219 223 G C 1.603 176.503 174.900 -0.001 0.000 1.135 223 G CA 1.119 46.144 45.100 -0.125 0.000 0.767 223 G HN 0.529 nan 8.290 nan 0.000 0.550 224 S N -1.010 114.692 115.700 0.004 0.000 2.483 224 S HA 0.220 4.689 4.470 -0.002 0.000 0.221 224 S C 1.851 176.548 174.600 0.161 0.000 1.030 224 S CA 0.794 59.060 58.200 0.111 0.000 0.925 224 S CB 0.392 63.617 63.200 0.042 0.000 0.795 224 S HN 0.103 nan 8.310 nan 0.000 0.511 225 V N 1.941 121.883 119.914 0.047 0.000 3.050 225 V HA 0.143 4.262 4.120 -0.002 0.000 0.223 225 V C 2.367 178.450 176.094 -0.019 0.000 1.162 225 V CA 0.734 63.053 62.300 0.032 0.000 1.247 225 V CB -0.714 31.116 31.823 0.012 0.000 1.125 225 V HN 0.328 nan 8.190 nan 0.000 0.508 226 E N 0.634 120.786 120.200 -0.081 0.000 2.077 226 E HA -0.203 4.145 4.350 -0.002 0.000 0.193 226 E C 2.136 178.621 176.600 -0.192 0.000 0.989 226 E CA 1.541 57.901 56.400 -0.068 0.000 0.800 226 E CB -0.306 29.422 29.700 0.047 0.000 0.746 226 E HN 0.361 nan 8.360 nan 0.000 0.452 227 V N 1.702 121.316 119.914 -0.500 0.000 2.759 227 V HA -0.168 3.951 4.120 -0.002 0.000 0.256 227 V C 1.315 177.111 176.094 -0.497 0.000 1.080 227 V CA 1.525 63.449 62.300 -0.626 0.000 1.101 227 V CB -0.457 30.738 31.823 -1.046 0.000 0.698 227 V HN 0.332 nan 8.190 nan 0.000 0.477 228 H N -0.209 118.755 119.070 -0.177 0.000 2.517 228 H HA 0.284 4.839 4.556 -0.002 0.000 0.282 228 H C 0.851 176.131 175.328 -0.080 0.000 1.023 228 H CA 0.242 56.223 56.048 -0.112 0.000 1.169 228 H CB 0.157 29.866 29.762 -0.089 0.000 1.454 228 H HN 0.542 nan 8.280 nan 0.000 0.556 229 N N 0.654 119.348 118.700 -0.010 0.000 2.170 229 N HA 0.094 4.833 4.740 -0.002 0.000 0.222 229 N C -0.095 175.392 175.510 -0.038 0.000 1.218 229 N CA -0.021 53.022 53.050 -0.012 0.000 0.889 229 N CB 1.646 40.132 38.487 -0.003 0.000 1.083 229 N HN 0.171 nan 8.380 nan 0.000 0.520 230 L N 2.264 123.450 121.223 -0.062 0.000 2.477 230 L HA 0.079 4.417 4.340 -0.002 0.000 0.272 230 L C 0.333 177.173 176.870 -0.050 0.000 1.157 230 L CA 0.214 55.015 54.840 -0.064 0.000 0.889 230 L CB 0.414 42.427 42.059 -0.076 0.000 1.158 230 L HN -0.153 nan 8.230 nan 0.000 0.473 231 Q N 5.930 125.704 119.800 -0.044 0.000 2.360 231 Q HA 0.216 4.554 4.340 -0.002 0.000 0.254 231 Q C -1.611 174.369 176.000 -0.034 0.000 0.975 231 Q CA -1.996 53.787 55.803 -0.034 0.000 0.912 231 Q CB 1.393 30.112 28.738 -0.031 0.000 1.212 231 Q HN 0.370 nan 8.270 nan 0.000 0.452 232 P HA -0.151 nan 4.420 nan 0.000 0.229 232 P C 0.166 177.453 177.300 -0.022 0.000 1.150 232 P CA 1.043 64.127 63.100 -0.026 0.000 0.765 232 P CB 0.533 32.220 31.700 -0.022 0.000 0.783 233 E N -0.266 119.921 120.200 -0.022 0.000 2.435 233 E HA -0.038 4.311 4.350 -0.002 0.000 0.195 233 E C 1.608 178.195 176.600 -0.020 0.000 1.029 233 E CA 0.847 57.236 56.400 -0.018 0.000 0.865 233 E CB -0.147 29.544 29.700 -0.016 0.000 0.833 233 E HN 0.407 nan 8.360 nan 0.000 0.510 234 K N -0.654 119.730 120.400 -0.027 0.000 2.443 234 K HA 0.233 4.552 4.320 -0.002 0.000 0.200 234 K C -0.074 176.504 176.600 -0.036 0.000 1.278 234 K CA 0.114 56.383 56.287 -0.030 0.000 0.925 234 K CB 1.291 33.768 32.500 -0.037 0.000 1.225 234 K HN -0.153 nan 8.250 nan 0.000 0.514 235 V N 3.181 123.070 119.914 -0.041 0.000 2.370 235 V HA 0.143 4.261 4.120 -0.002 0.000 0.279 235 V C 0.868 176.939 176.094 -0.038 0.000 1.029 235 V CA -0.347 61.924 62.300 -0.048 0.000 0.870 235 V CB 1.455 33.243 31.823 -0.058 0.000 0.984 235 V HN 0.249 nan 8.190 nan 0.000 0.451 236 Q N 2.717 122.494 119.800 -0.037 0.000 2.339 236 Q HA 0.092 4.431 4.340 -0.002 0.000 0.205 236 Q C 0.061 176.043 176.000 -0.030 0.000 0.925 236 Q CA 0.835 56.622 55.803 -0.027 0.000 0.898 236 Q CB 0.767 29.493 28.738 -0.020 0.000 1.013 236 Q HN 0.771 nan 8.270 nan 0.000 0.504 237 T N 1.062 115.584 114.554 -0.053 0.000 2.921 237 T HA 0.413 4.761 4.350 -0.002 0.000 0.297 237 T C -1.558 173.075 174.700 -0.111 0.000 1.013 237 T CA -0.554 61.504 62.100 -0.070 0.000 0.990 237 T CB 1.734 70.551 68.868 -0.086 0.000 1.023 237 T HN 0.113 nan 8.240 nan 0.000 0.447 238 L N 3.116 124.303 121.223 -0.060 0.000 2.280 238 L HA 0.583 4.922 4.340 -0.002 0.000 0.287 238 L C -0.138 176.631 176.870 -0.169 0.000 1.023 238 L CA -0.296 54.503 54.840 -0.068 0.000 0.819 238 L CB 1.035 43.150 42.059 0.092 0.000 1.212 238 L HN 0.675 nan 8.230 nan 0.000 0.420 239 E N 4.092 124.116 120.200 -0.294 0.000 2.129 239 E HA 0.664 5.013 4.350 -0.002 0.000 0.268 239 E C -1.087 175.331 176.600 -0.302 0.000 0.900 239 E CA -0.729 55.490 56.400 -0.300 0.000 0.755 239 E CB 1.284 30.880 29.700 -0.174 0.000 1.117 239 E HN 0.793 nan 8.360 nan 0.000 0.410 240 A N 4.839 127.505 122.820 -0.257 0.000 2.301 240 A HA 0.370 4.689 4.320 -0.002 0.000 0.298 240 A C -1.268 176.349 177.584 0.054 0.000 1.185 240 A CA -0.551 51.408 52.037 -0.129 0.000 0.830 240 A CB 0.375 19.389 19.000 0.025 0.000 1.112 240 A HN 0.595 nan 8.150 nan 0.000 0.508 241 W N 2.998 124.227 121.300 -0.118 0.000 2.278 241 W HA 0.439 5.098 4.660 -0.001 0.000 0.317 241 W C -0.719 175.699 176.519 -0.168 0.000 1.030 241 W CA -1.183 56.056 57.345 -0.177 0.000 1.334 241 W CB 0.949 30.251 29.460 -0.263 0.000 1.215 241 W HN 0.351 nan 8.180 nan 0.000 0.405 242 V N 6.642 126.595 119.914 0.064 0.000 2.352 242 V HA 0.043 4.162 4.120 -0.002 0.000 0.253 242 V C 0.684 176.768 176.094 -0.017 0.000 1.083 242 V CA -0.632 61.669 62.300 0.003 0.000 0.993 242 V CB -0.519 31.299 31.823 -0.008 0.000 1.111 242 V HN 0.121 nan 8.190 nan 0.000 0.490 243 I N 4.387 124.933 120.570 -0.041 0.000 2.668 243 I HA 0.043 4.211 4.170 -0.002 0.000 0.285 243 I C 1.012 177.124 176.117 -0.008 0.000 1.168 243 I CA 0.328 61.603 61.300 -0.040 0.000 1.424 243 I CB -0.546 37.419 38.000 -0.058 0.000 1.377 243 I HN 0.572 nan 8.210 nan 0.000 0.560 244 H N 5.534 124.527 119.070 -0.129 0.000 2.982 244 H HA 0.175 4.730 4.556 -0.002 0.000 0.261 244 H C 0.976 176.286 175.328 -0.031 0.000 1.603 244 H CA -0.170 55.833 56.048 -0.074 0.000 1.398 244 H CB 0.411 30.136 29.762 -0.061 0.000 1.693 244 H HN 0.820 nan 8.280 nan 0.000 0.535 245 G N 2.564 111.371 108.800 0.013 0.000 3.581 245 G HA2 0.315 4.273 3.960 -0.002 0.000 0.255 245 G HA3 0.315 4.273 3.960 -0.002 0.000 0.255 245 G C 0.472 175.379 174.900 0.011 0.000 1.121 245 G CA -0.099 45.008 45.100 0.012 0.000 1.739 245 G HN 0.596 nan 8.290 nan 0.000 0.646 246 G N -0.410 108.417 108.800 0.045 0.000 2.708 246 G HA2 0.517 4.476 3.960 -0.002 0.000 0.289 246 G HA3 0.517 4.476 3.960 -0.002 0.000 0.289 246 G C -0.471 174.476 174.900 0.078 0.000 1.416 246 G CA -1.102 44.023 45.100 0.041 0.000 0.829 246 G HN 0.176 nan 8.290 nan 0.000 0.480 247 R N 0.664 121.202 120.500 0.063 0.000 2.538 247 R HA 0.084 4.423 4.340 -0.002 0.000 0.282 247 R C 0.018 176.372 176.300 0.091 0.000 1.009 247 R CA 0.025 56.162 56.100 0.063 0.000 1.063 247 R CB 0.539 30.866 30.300 0.045 0.000 0.945 247 R HN 0.710 nan 8.270 nan 0.000 0.414 248 E N 1.769 122.015 120.200 0.076 0.000 2.392 248 E HA 0.070 4.418 4.350 -0.002 0.000 0.264 248 E C -0.300 176.334 176.600 0.057 0.000 1.024 248 E CA -0.296 56.151 56.400 0.078 0.000 0.903 248 E CB 0.321 30.048 29.700 0.045 0.000 0.963 248 E HN 0.422 nan 8.360 nan 0.000 0.432 249 D N 0.118 120.550 120.400 0.054 0.000 3.129 249 D HA -0.116 4.523 4.640 -0.002 0.000 0.212 249 D C -0.785 175.576 176.300 0.100 0.000 1.080 249 D CA 0.806 54.831 54.000 0.041 0.000 0.914 249 D CB -1.617 39.196 40.800 0.022 0.000 1.083 249 D HN 0.360 nan 8.370 nan 0.000 0.439 250 S N -0.579 115.238 115.700 0.194 0.000 2.661 250 S HA 0.668 5.137 4.470 -0.002 0.000 0.265 250 S C 1.091 175.872 174.600 0.302 0.000 1.225 250 S CA -0.572 57.782 58.200 0.256 0.000 0.986 250 S CB 1.241 64.671 63.200 0.383 0.000 1.008 250 S HN 0.146 nan 8.310 nan 0.000 0.565 251 R N 0.805 121.473 120.500 0.281 0.000 2.601 251 R HA 0.390 4.728 4.340 -0.002 0.000 0.220 251 R C -0.485 175.991 176.300 0.294 0.000 1.329 251 R CA -0.679 55.556 56.100 0.224 0.000 1.043 251 R CB 0.062 30.437 30.300 0.126 0.000 1.807 251 R HN 0.454 nan 8.270 nan 0.000 0.537 252 D N 0.846 121.360 120.400 0.189 0.000 2.517 252 D HA 0.085 4.724 4.640 -0.002 0.000 0.220 252 D C 0.456 176.823 176.300 0.111 0.000 1.158 252 D CA 0.103 54.199 54.000 0.161 0.000 0.992 252 D CB 0.060 40.932 40.800 0.120 0.000 1.058 252 D HN 0.382 nan 8.370 nan 0.000 0.516 253 L N 1.798 123.084 121.223 0.104 0.000 2.549 253 L HA -0.103 4.235 4.340 -0.002 0.000 0.229 253 L C 1.941 178.838 176.870 0.046 0.000 1.158 253 L CA 0.177 55.034 54.840 0.028 0.000 0.842 253 L CB -0.207 41.792 42.059 -0.099 0.000 0.952 253 L HN 0.492 nan 8.230 nan 0.000 0.452 254 c N -0.103 118.536 118.600 0.065 0.000 2.449 254 c HA -0.098 4.471 4.570 -0.002 0.000 0.283 254 c C 2.182 176.328 174.090 0.092 0.000 1.453 254 c CA 0.390 56.770 56.329 0.085 0.000 1.779 254 c CB -0.729 41.823 42.510 0.070 0.000 1.779 254 c HN 0.526 nan 8.230 nan 0.000 0.546 255 Q N 0.380 120.224 119.800 0.074 0.000 2.204 255 Q HA 0.149 4.488 4.340 -0.002 0.000 0.209 255 Q C -0.351 175.682 176.000 0.055 0.000 0.861 255 Q CA 0.171 56.013 55.803 0.065 0.000 0.971 255 Q CB 0.011 28.785 28.738 0.059 0.000 1.095 255 Q HN 0.634 nan 8.270 nan 0.000 0.486 256 D N 1.187 121.621 120.400 0.056 0.000 2.382 256 D HA 0.057 4.696 4.640 -0.002 0.000 0.245 256 D C -1.570 174.762 176.300 0.052 0.000 1.120 256 D CA -1.808 52.221 54.000 0.049 0.000 0.890 256 D CB 1.511 42.340 40.800 0.049 0.000 1.201 256 D HN -0.157 nan 8.370 nan 0.000 0.433 257 P HA -0.187 nan 4.420 nan 0.000 0.215 257 P C 1.181 178.519 177.300 0.063 0.000 1.157 257 P CA 2.068 65.195 63.100 0.044 0.000 0.874 257 P CB -0.122 31.601 31.700 0.039 0.000 0.790 258 T N -3.269 111.340 114.554 0.092 0.000 2.849 258 T HA -0.149 4.200 4.350 -0.002 0.000 0.270 258 T C 1.691 176.502 174.700 0.185 0.000 1.066 258 T CA 1.095 63.300 62.100 0.175 0.000 1.130 258 T CB -0.906 68.070 68.868 0.181 0.000 0.864 258 T HN -0.081 nan 8.240 nan 0.000 0.481 259 I N 1.156 121.782 120.570 0.094 0.000 2.339 259 I HA 0.031 4.200 4.170 -0.002 0.000 0.245 259 I C 2.549 178.610 176.117 -0.094 0.000 1.096 259 I CA 0.878 62.201 61.300 0.038 0.000 1.408 259 I CB -0.805 37.265 38.000 0.117 0.000 1.092 259 I HN 0.216 nan 8.210 nan 0.000 0.423 260 K N 0.949 121.329 120.400 -0.033 0.000 2.059 260 K HA -0.255 4.063 4.320 -0.002 0.000 0.212 260 K C 1.872 178.380 176.600 -0.153 0.000 1.050 260 K CA 1.443 57.686 56.287 -0.073 0.000 0.927 260 K CB -0.556 31.936 32.500 -0.015 0.000 0.714 260 K HN 0.419 nan 8.250 nan 0.000 0.447 261 E N 0.918 121.064 120.200 -0.091 0.000 2.033 261 E HA -0.228 4.121 4.350 -0.002 0.000 0.199 261 E C 2.132 178.548 176.600 -0.307 0.000 1.011 261 E CA 1.305 57.652 56.400 -0.088 0.000 0.815 261 E CB -0.158 29.591 29.700 0.082 0.000 0.755 261 E HN 0.115 nan 8.360 nan 0.000 0.451 262 L N 1.739 122.614 121.223 -0.580 0.000 2.089 262 L HA -0.262 4.076 4.340 -0.002 0.000 0.213 262 L C 2.283 178.597 176.870 -0.927 0.000 1.079 262 L CA 2.281 56.476 54.840 -1.075 0.000 0.758 262 L CB -0.481 40.868 42.059 -1.184 0.000 0.891 262 L HN 0.236 nan 8.230 nan 0.000 0.433 263 E N -1.086 118.582 120.200 -0.888 0.000 2.051 263 E HA -0.239 4.110 4.350 -0.002 0.000 0.192 263 E C 2.222 178.561 176.600 -0.435 0.000 0.991 263 E CA 1.494 57.374 56.400 -0.867 0.000 0.799 263 E CB -0.129 29.292 29.700 -0.465 0.000 0.748 263 E HN 0.753 nan 8.360 nan 0.000 0.449 264 S N 0.496 116.019 115.700 -0.295 0.000 2.355 264 S HA -0.151 4.317 4.470 -0.002 0.000 0.222 264 S C 2.115 176.609 174.600 -0.178 0.000 1.031 264 S CA 0.996 59.091 58.200 -0.174 0.000 0.993 264 S CB -0.692 62.443 63.200 -0.109 0.000 0.859 264 S HN 0.319 nan 8.310 nan 0.000 0.453 265 I N 2.455 122.893 120.570 -0.220 0.000 2.074 265 I HA -0.274 3.895 4.170 -0.002 0.000 0.238 265 I C 2.664 178.658 176.117 -0.204 0.000 1.037 265 I CA 2.295 63.480 61.300 -0.192 0.000 1.301 265 I CB -0.743 37.098 38.000 -0.265 0.000 1.016 265 I HN 0.455 nan 8.210 nan 0.000 0.400 266 I N -1.322 119.076 120.570 -0.286 0.000 2.394 266 I HA -0.156 4.013 4.170 -0.002 0.000 0.251 266 I C 2.383 178.432 176.117 -0.114 0.000 1.136 266 I CA 1.553 62.733 61.300 -0.200 0.000 1.425 266 I CB -0.640 37.252 38.000 -0.181 0.000 1.079 266 I HN -0.006 nan 8.210 nan 0.000 0.425 267 S N 0.704 116.334 115.700 -0.116 0.000 2.383 267 S HA -0.108 4.360 4.470 -0.002 0.000 0.227 267 S C 1.933 176.503 174.600 -0.050 0.000 1.026 267 S CA 1.205 59.369 58.200 -0.060 0.000 0.981 267 S CB -0.328 62.841 63.200 -0.053 0.000 0.818 267 S HN 0.489 nan 8.310 nan 0.000 0.472 268 K N 1.048 121.411 120.400 -0.062 0.000 2.074 268 K HA -0.045 4.274 4.320 -0.002 0.000 0.209 268 K C 1.954 178.534 176.600 -0.032 0.000 1.048 268 K CA 1.049 57.312 56.287 -0.040 0.000 0.926 268 K CB -0.100 32.379 32.500 -0.034 0.000 0.713 268 K HN 0.225 nan 8.250 nan 0.000 0.444 269 R N 0.823 121.296 120.500 -0.044 0.000 2.357 269 R HA -0.001 4.337 4.340 -0.002 0.000 0.202 269 R C 0.037 176.320 176.300 -0.029 0.000 1.047 269 R CA 0.433 56.512 56.100 -0.036 0.000 1.034 269 R CB -0.449 29.819 30.300 -0.055 0.000 0.875 269 R HN 0.360 nan 8.270 nan 0.000 0.473 270 N N 0.434 119.118 118.700 -0.027 0.000 2.747 270 N HA -0.188 4.551 4.740 -0.002 0.000 0.249 270 N C -0.542 174.959 175.510 -0.016 0.000 1.107 270 N CA 0.912 53.952 53.050 -0.018 0.000 0.707 270 N CB -1.147 37.331 38.487 -0.015 0.000 1.054 270 N HN 0.291 nan 8.380 nan 0.000 0.555 271 I N 0.706 121.266 120.570 -0.018 0.000 2.707 271 I HA 0.162 4.331 4.170 -0.002 0.000 0.309 271 I C 0.940 177.067 176.117 0.017 0.000 1.001 271 I CA -0.663 60.632 61.300 -0.009 0.000 1.129 271 I CB 1.384 39.373 38.000 -0.018 0.000 1.308 271 I HN -0.122 nan 8.210 nan 0.000 0.466 272 Q N 2.880 122.692 119.800 0.020 0.000 2.296 272 Q HA 0.226 4.565 4.340 -0.002 0.000 0.262 272 Q C -1.104 174.954 176.000 0.098 0.000 0.981 272 Q CA -0.150 55.678 55.803 0.043 0.000 0.905 272 Q CB 1.249 29.992 28.738 0.009 0.000 1.186 272 Q HN 0.330 nan 8.270 nan 0.000 0.399 273 F N 1.771 121.691 119.950 -0.051 0.000 2.394 273 F HA 0.309 4.835 4.527 -0.002 0.000 0.340 273 F C -0.187 175.594 175.800 -0.031 0.000 1.105 273 F CA -0.437 57.530 58.000 -0.055 0.000 1.124 273 F CB 1.441 40.403 39.000 -0.063 0.000 1.145 273 F HN 0.310 nan 8.300 nan 0.000 0.505 274 S N 5.852 121.057 115.700 -0.825 0.000 2.571 274 S HA 0.592 5.060 4.470 -0.002 0.000 0.284 274 S C -1.428 172.643 174.600 -0.881 0.000 1.128 274 S CA -0.578 57.242 58.200 -0.633 0.000 0.970 274 S CB 0.803 63.846 63.200 -0.262 0.000 1.039 274 S HN 0.929 nan 8.310 nan 0.000 0.485 275 c N 5.867 124.113 118.600 -0.590 0.000 2.455 275 c HA 0.833 5.401 4.570 -0.002 0.000 0.320 275 c C -1.363 172.675 174.090 -0.087 0.000 1.226 275 c CA -0.488 55.632 56.329 -0.348 0.000 1.569 275 c CB 0.615 43.012 42.510 -0.188 0.000 2.200 275 c HN 0.883 nan 8.230 nan 0.000 0.491 276 K N 4.708 125.124 120.400 0.026 0.000 2.443 276 K HA 0.344 4.663 4.320 -0.002 0.000 0.252 276 K C -1.041 175.536 176.600 -0.039 0.000 0.933 276 K CA -0.454 55.849 56.287 0.027 0.000 0.792 276 K CB 1.689 34.237 32.500 0.081 0.000 1.185 276 K HN 0.723 nan 8.250 nan 0.000 0.425 277 N N 2.688 121.310 118.700 -0.129 0.000 2.475 277 N HA 0.193 4.932 4.740 -0.002 0.000 0.267 277 N C -0.310 174.931 175.510 -0.449 0.000 1.169 277 N CA 0.173 53.036 53.050 -0.312 0.000 0.947 277 N CB 0.791 38.910 38.487 -0.614 0.000 1.061 277 N HN 0.428 nan 8.380 nan 0.000 0.466 278 I N 4.075 124.405 120.570 -0.401 0.000 2.412 278 I HA 0.104 4.272 4.170 -0.002 0.000 0.279 278 I C 0.476 176.361 176.117 -0.387 0.000 1.063 278 I CA -0.511 60.533 61.300 -0.426 0.000 1.193 278 I CB 0.299 37.964 38.000 -0.558 0.000 1.370 278 I HN 0.508 nan 8.210 nan 0.000 0.479 279 Y N 3.814 123.912 120.300 -0.337 0.000 2.133 279 Y HA -0.020 4.530 4.550 -0.001 0.000 0.287 279 Y C 1.345 177.165 175.900 -0.134 0.000 1.134 279 Y CA 1.045 58.909 58.100 -0.393 0.000 1.133 279 Y CB -0.045 38.208 38.460 -0.345 0.000 0.987 279 Y HN 0.351 nan 8.280 nan 0.000 0.502 280 R N 1.307 121.860 120.500 0.089 0.000 2.423 280 R HA 0.182 4.520 4.340 -0.002 0.000 0.293 280 R C -2.068 174.287 176.300 0.091 0.000 1.196 280 R CA -1.616 54.532 56.100 0.079 0.000 1.262 280 R CB 0.573 30.917 30.300 0.072 0.000 1.116 280 R HN 0.086 nan 8.270 nan 0.000 0.566 281 P HA -0.231 nan 4.420 nan 0.000 0.219 281 P C 0.267 177.676 177.300 0.182 0.000 1.146 281 P CA 1.265 64.433 63.100 0.112 0.000 0.808 281 P CB 0.293 32.024 31.700 0.053 0.000 0.779 282 D N 1.023 121.491 120.400 0.113 0.000 2.087 282 D HA -0.218 4.421 4.640 -0.002 0.000 0.192 282 D C 1.947 178.299 176.300 0.086 0.000 0.993 282 D CA 1.285 55.338 54.000 0.088 0.000 0.828 282 D CB -0.790 40.044 40.800 0.057 0.000 0.968 282 D HN 0.201 nan 8.370 nan 0.000 0.448 283 K N -0.243 120.209 120.400 0.087 0.000 2.057 283 K HA -0.143 4.176 4.320 -0.002 0.000 0.206 283 K C 2.291 178.944 176.600 0.088 0.000 1.050 283 K CA 0.705 57.032 56.287 0.067 0.000 0.935 283 K CB -0.365 32.169 32.500 0.057 0.000 0.715 283 K HN 0.085 nan 8.250 nan 0.000 0.439 284 F N 1.709 121.648 119.950 -0.018 0.000 2.043 284 F HA -0.294 4.232 4.527 -0.003 0.000 0.297 284 F C 1.803 177.602 175.800 -0.001 0.000 1.121 284 F CA 1.505 59.487 58.000 -0.031 0.000 1.199 284 F CB -0.450 38.518 39.000 -0.054 0.000 0.968 284 F HN -0.014 nan 8.300 nan 0.000 0.478 285 L N 0.195 121.431 121.223 0.022 0.000 2.189 285 L HA -0.251 4.088 4.340 -0.002 0.000 0.214 285 L C 2.367 179.150 176.870 -0.145 0.000 1.097 285 L CA 1.948 56.733 54.840 -0.092 0.000 0.764 285 L CB -0.983 41.118 42.059 0.070 0.000 0.900 285 L HN 0.398 nan 8.230 nan 0.000 0.436 286 Q N -0.577 119.170 119.800 -0.088 0.000 2.049 286 Q HA -0.128 4.210 4.340 -0.002 0.000 0.198 286 Q C 2.398 178.325 176.000 -0.122 0.000 0.971 286 Q CA 1.888 57.642 55.803 -0.083 0.000 0.833 286 Q CB -0.406 28.310 28.738 -0.037 0.000 0.896 286 Q HN 0.522 nan 8.270 nan 0.000 0.434 287 c N -0.792 117.722 118.600 -0.143 0.000 2.422 287 c HA -0.036 4.533 4.570 -0.002 0.000 0.279 287 c C 2.582 176.541 174.090 -0.218 0.000 1.305 287 c CA 0.627 56.864 56.329 -0.154 0.000 1.757 287 c CB -1.069 41.363 42.510 -0.130 0.000 1.962 287 c HN 0.325 nan 8.230 nan 0.000 0.499 288 V N 1.080 120.788 119.914 -0.343 0.000 2.343 288 V HA -0.236 3.883 4.120 -0.002 0.000 0.247 288 V C 2.454 178.387 176.094 -0.269 0.000 1.051 288 V CA 1.834 63.909 62.300 -0.375 0.000 1.036 288 V CB -0.606 30.868 31.823 -0.582 0.000 0.654 288 V HN 0.577 nan 8.190 nan 0.000 0.451 289 K N 0.270 120.539 120.400 -0.219 0.000 1.969 289 K HA -0.066 4.253 4.320 -0.002 0.000 0.220 289 K C 0.931 177.459 176.600 -0.120 0.000 1.040 289 K CA 1.113 57.309 56.287 -0.152 0.000 0.981 289 K CB -0.204 32.228 32.500 -0.114 0.000 0.746 289 K HN 0.374 nan 8.250 nan 0.000 0.444 290 N N 2.338 120.978 118.700 -0.101 0.000 2.645 290 N HA 0.157 4.896 4.740 -0.002 0.000 0.233 290 N C -2.463 173.000 175.510 -0.080 0.000 1.058 290 N CA -1.050 51.954 53.050 -0.078 0.000 0.942 290 N CB 1.182 39.634 38.487 -0.059 0.000 1.210 290 N HN 0.155 nan 8.380 nan 0.000 0.512 291 P HA 0.076 nan 4.420 nan 0.000 0.302 291 P C 0.585 177.854 177.300 -0.052 0.000 1.301 291 P CA 0.159 63.215 63.100 -0.074 0.000 0.745 291 P CB 0.780 32.437 31.700 -0.073 0.000 1.331 292 E N -2.128 118.047 120.200 -0.043 0.000 5.171 292 E HA -0.252 4.097 4.350 -0.002 0.000 0.184 292 E C -0.690 175.893 176.600 -0.028 0.000 1.101 292 E CA 2.346 58.727 56.400 -0.031 0.000 2.026 292 E CB -1.752 27.930 29.700 -0.028 0.000 1.810 292 E HN 0.525 nan 8.360 nan 0.000 0.414 293 D N -1.623 118.759 120.400 -0.031 0.000 2.732 293 D HA 0.690 5.329 4.640 -0.002 0.000 0.229 293 D C -0.308 175.976 176.300 -0.027 0.000 1.152 293 D CA 0.801 54.785 54.000 -0.026 0.000 0.854 293 D CB 1.708 42.493 40.800 -0.024 0.000 1.590 293 D HN 0.436 nan 8.370 nan 0.000 0.468 294 S N 0.628 116.315 115.700 -0.022 0.000 4.137 294 S HA -0.172 4.296 4.470 -0.002 0.000 0.630 294 S C 0.838 175.427 174.600 -0.019 0.000 1.836 294 S CA 0.409 58.597 58.200 -0.020 0.000 3.892 294 S CB -1.667 61.520 63.200 -0.021 0.000 0.232 294 S HN 0.706 nan 8.310 nan 0.000 0.577 295 S N 1.180 116.869 115.700 -0.018 0.000 2.503 295 S HA 0.387 4.856 4.470 -0.002 0.000 0.215 295 S C 1.490 176.081 174.600 -0.016 0.000 1.003 295 S CA 0.475 58.664 58.200 -0.017 0.000 0.910 295 S CB -1.068 62.122 63.200 -0.017 0.000 0.790 295 S HN 1.242 nan 8.310 nan 0.000 0.514 296 c N 0.000 118.590 118.600 -0.017 0.000 2.653 296 c HA 0.000 4.569 4.570 -0.002 0.000 0.325 296 c CA 0.000 56.320 56.329 -0.016 0.000 1.963 296 c CB 0.000 42.493 42.510 -0.028 0.000 2.134 296 c HN 0.000 nan 8.230 nan 0.000 0.568