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 2o3r_1_A 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 VDVHNLQPEK 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 0.000 176.297 176.300 -0.005 0.000 0.893 45 R CA 0.000 56.030 56.100 -0.117 0.000 0.921 45 R CB 0.000 29.983 30.300 -0.529 0.000 0.687 46 W N 1.478 122.782 121.300 0.005 0.000 3.256 46 W HA 0.362 4.870 4.660 -0.254 0.000 0.269 46 W C 0.180 176.701 176.519 0.002 0.000 1.310 46 W CA -0.220 57.128 57.345 0.006 0.000 1.673 46 W CB 0.327 29.789 29.460 0.004 0.000 1.115 46 W HN 0.516 nan 8.180 nan 0.000 0.686 47 R N 1.067 121.294 120.500 -0.455 0.000 2.512 47 R HA 0.309 4.496 4.340 -0.255 0.000 0.291 47 R C -0.671 175.468 176.300 -0.268 0.000 1.097 47 R CA -0.603 55.327 56.100 -0.283 0.000 0.940 47 R CB 1.249 31.375 30.300 -0.289 0.000 1.198 47 R HN -0.055 nan 8.270 nan 0.000 0.429 48 Q N 1.499 121.210 119.800 -0.149 0.000 2.180 48 Q HA 0.279 4.466 4.340 -0.255 0.000 0.241 48 Q C 0.698 176.580 176.000 -0.198 0.000 0.970 48 Q CA -0.512 55.204 55.803 -0.145 0.000 0.919 48 Q CB 1.613 30.322 28.738 -0.050 0.000 1.222 48 Q HN 0.652 nan 8.270 nan 0.000 0.482 49 T N -0.033 114.346 114.554 -0.292 0.000 2.652 49 T HA -0.125 4.072 4.350 -0.255 0.000 0.267 49 T C 0.220 174.558 174.700 -0.602 0.000 1.039 49 T CA 1.465 63.212 62.100 -0.589 0.000 1.153 49 T CB -0.088 68.287 68.868 -0.822 0.000 0.863 49 T HN 0.455 nan 8.240 nan 0.000 0.428 50 W N -0.485 120.794 121.300 -0.035 0.000 2.804 50 W HA 0.528 5.040 4.660 -0.247 0.000 0.352 50 W C 1.227 177.735 176.519 -0.018 0.000 1.153 50 W CA -0.930 56.400 57.345 -0.025 0.000 1.119 50 W CB 1.013 30.454 29.460 -0.031 0.000 1.448 50 W HN -0.277 nan 8.180 nan 0.000 0.600 51 S N -0.054 115.821 115.700 0.291 0.000 2.535 51 S HA 0.177 4.494 4.470 -0.255 0.000 0.214 51 S C 0.540 175.209 174.600 0.115 0.000 0.980 51 S CA -0.068 58.224 58.200 0.154 0.000 0.907 51 S CB -0.047 63.227 63.200 0.123 0.000 0.790 51 S HN 0.534 nan 8.310 nan 0.000 0.510 52 G N 2.419 111.287 108.800 0.114 0.000 2.451 52 G HA2 0.536 4.343 3.960 -0.255 0.000 0.303 52 G HA3 0.536 4.343 3.960 -0.255 0.000 0.303 52 G C -3.106 171.825 174.900 0.051 0.000 1.166 52 G CA -1.679 43.451 45.100 0.050 0.000 0.884 52 G HN 0.030 nan 8.290 nan 0.000 0.514 53 P HA 0.173 nan 4.420 nan 0.000 0.268 53 P C 0.788 178.101 177.300 0.021 0.000 1.208 53 P CA 0.078 63.199 63.100 0.035 0.000 0.777 53 P CB 0.709 32.427 31.700 0.030 0.000 0.875 54 G N 1.114 109.943 108.800 0.049 0.000 2.651 54 G HA2 0.191 3.998 3.960 -0.255 0.000 0.260 54 G HA3 0.191 3.998 3.960 -0.255 0.000 0.260 54 G C -0.402 174.505 174.900 0.013 0.000 1.216 54 G CA -0.309 44.819 45.100 0.047 0.000 0.913 54 G HN 0.396 nan 8.290 nan 0.000 0.535 55 T N 1.072 115.595 114.554 -0.052 0.000 2.933 55 T HA 0.173 4.370 4.350 -0.255 0.000 0.306 55 T C 0.927 175.707 174.700 0.132 0.000 1.045 55 T CA 0.404 62.428 62.100 -0.126 0.000 1.143 55 T CB 0.190 68.800 68.868 -0.430 0.000 1.003 55 T HN 0.496 nan 8.240 nan 0.000 0.540 56 T N 5.001 119.641 114.554 0.144 0.000 2.934 56 T HA 0.069 4.266 4.350 -0.255 0.000 0.306 56 T C 0.655 175.584 174.700 0.380 0.000 1.042 56 T CA -0.301 61.951 62.100 0.255 0.000 1.145 56 T CB 0.117 69.160 68.868 0.291 0.000 0.982 56 T HN 0.457 nan 8.240 nan 0.000 0.544 57 K N 3.454 124.015 120.400 0.268 0.000 2.527 57 K HA 0.068 4.235 4.320 -0.255 0.000 0.278 57 K C 0.915 177.614 176.600 0.164 0.000 0.981 57 K CA -0.434 55.956 56.287 0.171 0.000 1.009 57 K CB 0.092 32.620 32.500 0.047 0.000 0.895 57 K HN 0.710 nan 8.250 nan 0.000 0.493 58 R N 0.293 120.850 120.500 0.095 0.000 3.627 58 R HA -0.298 3.889 4.340 -0.255 0.000 0.281 58 R C 0.207 176.558 176.300 0.084 0.000 1.140 58 R CA 1.022 57.157 56.100 0.058 0.000 0.761 58 R CB -2.724 27.561 30.300 -0.025 0.000 1.181 58 R HN 0.736 nan 8.270 nan 0.000 0.472 59 F N 1.861 121.877 119.950 0.109 0.000 2.091 59 F HA -0.034 4.334 4.527 -0.265 0.000 0.299 59 F C -0.641 174.977 175.800 -0.304 0.000 1.103 59 F CA 1.711 59.696 58.000 -0.024 0.000 1.228 59 F CB -0.655 38.400 39.000 0.092 0.000 0.984 59 F HN 0.090 nan 8.300 nan 0.000 0.477 60 P HA -0.157 nan 4.420 nan 0.000 0.215 60 P C 1.206 177.874 177.300 -1.054 0.000 1.157 60 P CA 2.156 64.479 63.100 -1.295 0.000 0.863 60 P CB -0.020 31.288 31.700 -0.653 0.000 0.787 61 E N -1.280 118.593 120.200 -0.544 0.000 2.106 61 E HA -0.111 4.086 4.350 -0.255 0.000 0.192 61 E C 1.916 178.301 176.600 -0.360 0.000 0.984 61 E CA 1.472 57.645 56.400 -0.379 0.000 0.806 61 E CB -0.984 28.587 29.700 -0.216 0.000 0.750 61 E HN 0.212 nan 8.360 nan 0.000 0.458 62 T N 0.097 114.428 114.554 -0.371 0.000 2.737 62 T HA -0.102 4.095 4.350 -0.255 0.000 0.265 62 T C 2.017 176.494 174.700 -0.371 0.000 1.038 62 T CA 1.055 62.977 62.100 -0.296 0.000 1.144 62 T CB -0.214 68.524 68.868 -0.216 0.000 0.866 62 T HN -0.024 nan 8.240 nan 0.000 0.434 63 V N 1.303 120.839 119.914 -0.631 0.000 2.358 63 V HA -0.079 3.888 4.120 -0.255 0.000 0.246 63 V C 2.388 178.291 176.094 -0.319 0.000 1.047 63 V CA 1.178 63.144 62.300 -0.556 0.000 1.035 63 V CB -0.572 30.731 31.823 -0.866 0.000 0.658 63 V HN 0.298 nan 8.190 nan 0.000 0.452 64 L N 0.496 121.467 121.223 -0.420 0.000 2.056 64 L HA -0.067 4.120 4.340 -0.255 0.000 0.207 64 L C 2.434 179.233 176.870 -0.118 0.000 1.078 64 L CA 2.233 56.931 54.840 -0.237 0.000 0.749 64 L CB -0.726 41.139 42.059 -0.323 0.000 0.901 64 L HN 0.243 nan 8.230 nan 0.000 0.433 65 A N -0.821 121.920 122.820 -0.133 0.000 1.929 65 A HA -0.161 4.006 4.320 -0.255 0.000 0.216 65 A C 2.389 179.991 177.584 0.030 0.000 1.176 65 A CA 1.359 53.365 52.037 -0.051 0.000 0.628 65 A CB -0.456 18.505 19.000 -0.065 0.000 0.816 65 A HN 0.436 nan 8.150 nan 0.000 0.444 66 R N -1.257 119.257 120.500 0.023 0.000 2.092 66 R HA -0.134 4.053 4.340 -0.255 0.000 0.231 66 R C 2.329 178.801 176.300 0.286 0.000 1.119 66 R CA 1.392 57.607 56.100 0.193 0.000 0.970 66 R CB -0.760 29.569 30.300 0.048 0.000 0.864 66 R HN 0.660 nan 8.270 nan 0.000 0.440 67 c N 0.279 118.966 118.600 0.145 0.000 2.476 67 c HA -0.027 4.390 4.570 -0.255 0.000 0.278 67 c C 2.614 176.788 174.090 0.140 0.000 1.274 67 c CA 0.445 56.861 56.329 0.145 0.000 1.713 67 c CB -0.700 41.864 42.510 0.091 0.000 2.039 67 c HN 0.268 nan 8.230 nan 0.000 0.484 68 V N 1.732 121.700 119.914 0.090 0.000 2.252 68 V HA -0.291 3.676 4.120 -0.255 0.000 0.249 68 V C 2.607 178.756 176.094 0.092 0.000 1.056 68 V CA 2.607 64.950 62.300 0.072 0.000 1.022 68 V CB -0.973 30.872 31.823 0.036 0.000 0.641 68 V HN 0.665 nan 8.190 nan 0.000 0.445 69 K N -1.002 119.472 120.400 0.124 0.000 2.057 69 K HA -0.249 3.918 4.320 -0.255 0.000 0.207 69 K C 2.248 178.902 176.600 0.090 0.000 1.049 69 K CA 1.966 58.323 56.287 0.116 0.000 0.931 69 K CB -0.391 32.214 32.500 0.175 0.000 0.714 69 K HN 0.523 nan 8.250 nan 0.000 0.440 70 Y N 1.586 121.892 120.300 0.010 0.000 2.145 70 Y HA -0.231 4.170 4.550 -0.249 0.000 0.286 70 Y C 2.407 178.332 175.900 0.041 0.000 1.145 70 Y CA 2.437 60.492 58.100 -0.075 0.000 1.148 70 Y CB -0.349 38.008 38.460 -0.172 0.000 0.981 70 Y HN 0.317 nan 8.280 nan 0.000 0.507 71 T N -2.881 111.798 114.554 0.208 0.000 3.055 71 T HA -0.067 4.130 4.350 -0.255 0.000 0.265 71 T C 1.452 176.166 174.700 0.024 0.000 1.111 71 T CA 1.244 63.420 62.100 0.126 0.000 1.118 71 T CB -0.243 68.681 68.868 0.094 0.000 0.909 71 T HN 0.450 nan 8.240 nan 0.000 0.501 72 E N 0.666 120.867 120.200 0.001 0.000 2.112 72 E HA 0.097 4.294 4.350 -0.255 0.000 0.190 72 E C 1.928 178.471 176.600 -0.096 0.000 0.979 72 E CA 0.815 57.194 56.400 -0.035 0.000 0.814 72 E CB -0.145 29.541 29.700 -0.024 0.000 0.762 72 E HN 0.556 nan 8.360 nan 0.000 0.460 73 I N -0.082 120.387 120.570 -0.169 0.000 2.339 73 I HA -0.123 3.894 4.170 -0.255 0.000 0.245 73 I C 0.398 176.234 176.117 -0.469 0.000 1.096 73 I CA 0.642 61.739 61.300 -0.338 0.000 1.408 73 I CB 0.029 37.734 38.000 -0.492 0.000 1.092 73 I HN 0.002 nan 8.210 nan 0.000 0.423 74 H N 1.583 120.450 119.070 -0.337 0.000 2.640 74 H HA 0.152 4.560 4.556 -0.247 0.000 0.297 74 H C -1.733 173.528 175.328 -0.112 0.000 1.073 74 H CA -1.787 54.101 56.048 -0.267 0.000 1.305 74 H CB 0.512 29.995 29.762 -0.466 0.000 1.404 74 H HN -0.038 nan 8.280 nan 0.000 0.459 75 P HA -0.204 nan 4.420 nan 0.000 0.218 75 P C 1.404 178.747 177.300 0.073 0.000 1.149 75 P CA 1.054 64.166 63.100 0.020 0.000 0.817 75 P CB 0.452 32.155 31.700 0.005 0.000 0.785 76 E N -0.559 119.704 120.200 0.105 0.000 2.338 76 E HA -0.107 4.090 4.350 -0.255 0.000 0.197 76 E C 0.918 177.647 176.600 0.214 0.000 1.007 76 E CA 0.933 57.421 56.400 0.147 0.000 0.849 76 E CB -0.684 29.096 29.700 0.133 0.000 0.774 76 E HN 0.203 nan 8.360 nan 0.000 0.506 77 M N 1.109 120.801 119.600 0.153 0.000 2.719 77 M HA 0.219 4.546 4.480 -0.255 0.000 0.247 77 M C 1.083 177.327 176.300 -0.093 0.000 1.287 77 M CA 0.100 55.417 55.300 0.029 0.000 1.004 77 M CB -0.322 32.376 32.600 0.165 0.000 1.514 77 M HN 0.059 nan 8.290 nan 0.000 0.462 78 R N -0.261 120.232 120.500 -0.012 0.000 2.240 78 R HA -0.008 4.179 4.340 -0.255 0.000 0.203 78 R C 1.877 178.163 176.300 -0.023 0.000 1.011 78 R CA 0.617 56.712 56.100 -0.009 0.000 1.007 78 R CB -0.148 30.176 30.300 0.040 0.000 0.911 78 R HN 0.576 nan 8.270 nan 0.000 0.468 79 H N -0.594 118.504 119.070 0.048 0.000 2.524 79 H HA 0.062 4.464 4.556 -0.256 0.000 0.282 79 H C 0.370 175.725 175.328 0.046 0.000 1.016 79 H CA 0.257 56.330 56.048 0.040 0.000 1.270 79 H CB -0.377 29.406 29.762 0.035 0.000 1.394 79 H HN -0.132 nan 8.280 nan 0.000 0.568 80 V N 3.067 122.711 119.914 -0.450 0.000 2.479 80 V HA -0.047 3.920 4.120 -0.255 0.000 0.281 80 V C 0.036 176.096 176.094 -0.057 0.000 1.031 80 V CA 0.040 62.195 62.300 -0.242 0.000 1.038 80 V CB 0.851 32.515 31.823 -0.264 0.000 0.981 80 V HN 0.357 nan 8.190 nan 0.000 0.478 81 D N 3.720 124.122 120.400 0.003 0.000 2.274 81 D HA 0.203 4.690 4.640 -0.255 0.000 0.239 81 D C 0.789 177.117 176.300 0.047 0.000 1.104 81 D CA -0.280 53.737 54.000 0.029 0.000 0.840 81 D CB 1.386 42.210 40.800 0.041 0.000 1.100 81 D HN 0.489 nan 8.370 nan 0.000 0.477 82 c N 2.837 121.468 118.600 0.052 0.000 2.435 82 c HA -0.069 4.348 4.570 -0.255 0.000 0.279 82 c C 2.266 176.427 174.090 0.118 0.000 1.321 82 c CA 0.395 56.769 56.329 0.076 0.000 1.752 82 c CB -0.752 41.792 42.510 0.057 0.000 1.959 82 c HN 0.771 nan 8.230 nan 0.000 0.500 83 Q N 1.516 121.378 119.800 0.104 0.000 2.050 83 Q HA -0.128 4.059 4.340 -0.255 0.000 0.202 83 Q C 2.244 178.330 176.000 0.143 0.000 0.980 83 Q CA 2.330 58.218 55.803 0.141 0.000 0.840 83 Q CB -0.493 28.303 28.738 0.097 0.000 0.898 83 Q HN 0.562 nan 8.270 nan 0.000 0.424 84 S N -0.734 115.022 115.700 0.092 0.000 2.374 84 S HA -0.157 4.160 4.470 -0.255 0.000 0.227 84 S C 1.897 176.544 174.600 0.078 0.000 1.037 84 S CA 1.349 59.589 58.200 0.067 0.000 1.024 84 S CB -0.473 62.758 63.200 0.053 0.000 0.861 84 S HN 0.282 nan 8.310 nan 0.000 0.456 85 V N 1.114 121.095 119.914 0.110 0.000 2.270 85 V HA -0.180 3.787 4.120 -0.255 0.000 0.245 85 V C 1.915 178.134 176.094 0.209 0.000 1.043 85 V CA 1.665 64.046 62.300 0.134 0.000 1.014 85 V CB -0.716 31.188 31.823 0.135 0.000 0.645 85 V HN 0.733 nan 8.190 nan 0.000 0.447 86 W N 1.272 122.604 121.300 0.054 0.000 2.335 86 W HA -0.231 4.271 4.660 -0.262 0.000 0.311 86 W C 2.111 178.667 176.519 0.061 0.000 1.213 86 W CA 1.949 59.317 57.345 0.038 0.000 1.274 86 W CB -0.212 29.225 29.460 -0.038 0.000 1.148 86 W HN 0.349 nan 8.180 nan 0.000 0.498 87 D N 0.660 120.972 120.400 -0.146 0.000 2.123 87 D HA -0.171 4.316 4.640 -0.255 0.000 0.196 87 D C 2.325 178.467 176.300 -0.263 0.000 0.992 87 D CA 2.138 55.967 54.000 -0.285 0.000 0.833 87 D CB -0.828 39.914 40.800 -0.097 0.000 0.954 87 D HN 0.215 nan 8.370 nan 0.000 0.455 88 A N 0.040 122.792 122.820 -0.113 0.000 1.968 88 A HA -0.118 4.049 4.320 -0.255 0.000 0.217 88 A C 2.011 179.565 177.584 -0.049 0.000 1.169 88 A CA 0.582 52.576 52.037 -0.072 0.000 0.638 88 A CB -0.702 18.292 19.000 -0.010 0.000 0.812 88 A HN 0.149 nan 8.150 nan 0.000 0.446 89 F N 0.875 120.709 119.950 -0.193 0.000 2.075 89 F HA -0.079 4.294 4.527 -0.256 0.000 0.297 89 F C 2.143 177.789 175.800 -0.257 0.000 1.113 89 F CA 1.703 59.632 58.000 -0.120 0.000 1.218 89 F CB -0.397 38.543 39.000 -0.101 0.000 0.984 89 F HN 0.127 nan 8.300 nan 0.000 0.472 90 K N -0.398 119.677 120.400 -0.542 0.000 2.063 90 K HA -0.144 4.023 4.320 -0.255 0.000 0.208 90 K C 2.285 178.516 176.600 -0.617 0.000 1.048 90 K CA 1.239 57.031 56.287 -0.825 0.000 0.928 90 K CB -0.990 30.907 32.500 -1.005 0.000 0.713 90 K HN 0.422 nan 8.250 nan 0.000 0.442 91 G N 0.955 109.522 108.800 -0.387 0.000 2.462 91 G HA2 -0.273 3.534 3.960 -0.255 0.000 0.220 91 G HA3 -0.273 3.534 3.960 -0.255 0.000 0.220 91 G C 1.520 176.285 174.900 -0.225 0.000 1.121 91 G CA 1.025 45.964 45.100 -0.268 0.000 0.758 91 G HN 0.371 nan 8.290 nan 0.000 0.559 92 A N 0.399 123.105 122.820 -0.190 0.000 1.969 92 A HA 0.236 4.403 4.320 -0.255 0.000 0.218 92 A C 1.933 179.449 177.584 -0.114 0.000 1.169 92 A CA 1.630 53.504 52.037 -0.271 0.000 0.635 92 A CB -0.291 18.287 19.000 -0.703 0.000 0.810 92 A HN 0.902 nan 8.150 nan 0.000 0.445 93 F N -3.126 116.767 119.950 -0.094 0.000 2.880 93 F HA 0.491 4.869 4.527 -0.248 0.000 0.346 93 F C 0.029 175.844 175.800 0.025 0.000 1.054 93 F CA -1.209 56.797 58.000 0.010 0.000 1.151 93 F CB 0.249 39.360 39.000 0.185 0.000 1.066 93 F HN -0.180 nan 8.300 nan 0.000 0.566 94 I N 2.420 122.526 120.570 -0.774 0.000 2.692 94 I HA 0.054 4.071 4.170 -0.255 0.000 0.284 94 I C 1.203 177.199 176.117 -0.201 0.000 1.159 94 I CA 0.500 61.504 61.300 -0.494 0.000 1.423 94 I CB 0.474 38.161 38.000 -0.520 0.000 1.380 94 I HN 0.488 nan 8.210 nan 0.000 0.580 95 S N 2.751 118.386 115.700 -0.107 0.000 3.270 95 S HA -0.203 4.114 4.470 -0.255 0.000 0.293 95 S C 0.277 174.904 174.600 0.044 0.000 1.278 95 S CA 1.083 59.241 58.200 -0.070 0.000 1.038 95 S CB -1.108 62.023 63.200 -0.115 0.000 1.218 95 S HN 0.682 nan 8.310 nan 0.000 0.659 96 K N 0.761 121.235 120.400 0.123 0.000 2.267 96 K HA 0.395 4.562 4.320 -0.255 0.000 0.246 96 K C -0.121 176.668 176.600 0.316 0.000 0.954 96 K CA -0.882 55.560 56.287 0.259 0.000 0.824 96 K CB 0.908 33.502 32.500 0.156 0.000 1.167 96 K HN 0.247 nan 8.250 nan 0.000 0.431 97 H N 4.241 123.467 119.070 0.259 0.000 2.803 97 H HA 0.063 4.465 4.556 -0.256 0.000 0.330 97 H C -1.859 173.524 175.328 0.091 0.000 1.057 97 H CA -1.500 54.654 56.048 0.177 0.000 1.458 97 H CB 1.224 30.973 29.762 -0.021 0.000 1.470 97 H HN 0.328 nan 8.280 nan 0.000 0.560 98 P HA 0.001 nan 4.420 nan 0.000 0.242 98 P C 0.486 177.745 177.300 -0.068 0.000 1.197 98 P CA 0.347 63.417 63.100 -0.050 0.000 0.765 98 P CB -0.108 31.437 31.700 -0.258 0.000 0.936 99 c N -0.297 118.450 118.600 0.247 0.000 2.668 99 c HA 0.276 4.694 4.570 -0.255 0.000 0.301 99 c C 1.029 175.133 174.090 0.025 0.000 1.351 99 c CA 0.096 56.461 56.329 0.060 0.000 1.757 99 c CB -1.685 40.861 42.510 0.060 0.000 2.179 99 c HN 0.172 nan 8.230 nan 0.000 0.586 100 D N 0.453 120.896 120.400 0.072 0.000 2.837 100 D HA 0.209 4.696 4.640 -0.255 0.000 0.340 100 D C 0.032 176.359 176.300 0.045 0.000 1.451 100 D CA -0.006 53.999 54.000 0.009 0.000 0.798 100 D CB 0.004 40.781 40.800 -0.039 0.000 1.169 100 D HN 0.079 nan 8.370 nan 0.000 0.449 101 I N 1.440 122.049 120.570 0.066 0.000 2.472 101 I HA 0.323 4.340 4.170 -0.255 0.000 0.290 101 I C 1.113 177.285 176.117 0.091 0.000 1.016 101 I CA -0.218 61.137 61.300 0.091 0.000 1.348 101 I CB 1.030 39.119 38.000 0.148 0.000 1.417 101 I HN 0.111 nan 8.210 nan 0.000 0.521 102 T N 0.959 115.564 114.554 0.086 0.000 2.907 102 T HA 0.379 4.576 4.350 -0.255 0.000 0.290 102 T C 0.806 175.591 174.700 0.142 0.000 1.066 102 T CA -0.731 61.424 62.100 0.092 0.000 1.012 102 T CB 2.207 71.105 68.868 0.050 0.000 1.184 102 T HN 0.524 nan 8.240 nan 0.000 0.522 103 E N 0.766 121.044 120.200 0.130 0.000 2.160 103 E HA -0.188 4.009 4.350 -0.255 0.000 0.195 103 E C 1.589 178.264 176.600 0.125 0.000 0.991 103 E CA 1.468 57.957 56.400 0.149 0.000 0.810 103 E CB -0.135 29.613 29.700 0.080 0.000 0.742 103 E HN 0.772 nan 8.360 nan 0.000 0.466 104 E N 1.064 121.306 120.200 0.070 0.000 2.204 104 E HA -0.141 4.056 4.350 -0.255 0.000 0.194 104 E C 1.668 178.280 176.600 0.020 0.000 0.989 104 E CA 0.828 57.252 56.400 0.040 0.000 0.824 104 E CB -0.049 29.663 29.700 0.021 0.000 0.756 104 E HN 0.194 nan 8.360 nan 0.000 0.477 105 D N -0.236 120.162 120.400 -0.003 0.000 2.149 105 D HA -0.169 4.318 4.640 -0.255 0.000 0.198 105 D C 1.086 177.272 176.300 -0.189 0.000 0.990 105 D CA 1.144 55.073 54.000 -0.118 0.000 0.839 105 D CB -0.088 40.600 40.800 -0.187 0.000 0.948 105 D HN 0.369 nan 8.370 nan 0.000 0.460 106 Y N 0.444 120.766 120.300 0.036 0.000 2.490 106 Y HA 0.026 4.441 4.550 -0.224 0.000 0.281 106 Y C 2.327 178.207 175.900 -0.033 0.000 1.174 106 Y CA -0.122 57.980 58.100 0.004 0.000 1.295 106 Y CB 0.386 38.845 38.460 -0.002 0.000 1.062 106 Y HN -0.178 nan 8.280 nan 0.000 0.522 107 Q N 0.546 120.400 119.800 0.090 0.000 2.084 107 Q HA -0.121 4.066 4.340 -0.255 0.000 0.202 107 Q C -0.627 175.390 176.000 0.028 0.000 0.978 107 Q CA 1.490 57.321 55.803 0.046 0.000 0.844 107 Q CB -1.520 27.235 28.738 0.028 0.000 0.898 107 Q HN 0.355 nan 8.270 nan 0.000 0.426 108 P HA -0.175 nan 4.420 nan 0.000 0.214 108 P C 1.595 178.904 177.300 0.016 0.000 1.163 108 P CA 0.952 64.056 63.100 0.006 0.000 0.889 108 P CB -0.194 31.497 31.700 -0.014 0.000 0.790 109 L N -1.205 120.033 121.223 0.025 0.000 2.017 109 L HA -0.155 4.032 4.340 -0.255 0.000 0.208 109 L C 2.255 179.129 176.870 0.006 0.000 1.073 109 L CA 2.017 56.868 54.840 0.019 0.000 0.745 109 L CB -1.281 40.791 42.059 0.022 0.000 0.894 109 L HN -0.111 nan 8.230 nan 0.000 0.432 110 M N -1.037 118.568 119.600 0.009 0.000 2.108 110 M HA -0.242 4.085 4.480 -0.255 0.000 0.261 110 M C 2.274 178.577 176.300 0.004 0.000 1.066 110 M CA 1.689 56.980 55.300 -0.015 0.000 1.107 110 M CB -0.853 31.735 32.600 -0.019 0.000 1.356 110 M HN 0.241 nan 8.290 nan 0.000 0.406 111 K N 0.911 121.320 120.400 0.015 0.000 2.032 111 K HA -0.092 4.075 4.320 -0.255 0.000 0.209 111 K C 2.012 178.637 176.600 0.041 0.000 1.048 111 K CA 1.253 57.554 56.287 0.023 0.000 0.927 111 K CB -0.303 32.209 32.500 0.020 0.000 0.712 111 K HN 0.323 nan 8.250 nan 0.000 0.441 112 L N -0.352 120.896 121.223 0.042 0.000 2.131 112 L HA -0.110 4.078 4.340 -0.255 0.000 0.210 112 L C 2.187 179.099 176.870 0.071 0.000 1.092 112 L CA 1.174 56.052 54.840 0.063 0.000 0.759 112 L CB -0.382 41.708 42.059 0.051 0.000 0.903 112 L HN 0.314 nan 8.230 nan 0.000 0.435 113 G N -1.311 107.511 108.800 0.037 0.000 2.985 113 G HA2 -0.035 3.772 3.960 -0.255 0.000 0.209 113 G HA3 -0.035 3.772 3.960 -0.255 0.000 0.209 113 G C 0.576 175.497 174.900 0.035 0.000 1.165 113 G CA -0.181 44.929 45.100 0.016 0.000 0.776 113 G HN 0.152 nan 8.290 nan 0.000 0.541 114 T N 0.921 115.512 114.554 0.061 0.000 2.765 114 T HA 0.124 4.321 4.350 -0.255 0.000 0.275 114 T C -0.058 174.696 174.700 0.091 0.000 1.007 114 T CA 1.002 63.140 62.100 0.063 0.000 1.175 114 T CB 0.388 69.290 68.868 0.057 0.000 0.993 114 T HN 0.512 nan 8.240 nan 0.000 0.510 115 Q N 2.505 122.347 119.800 0.071 0.000 2.295 115 Q HA 0.303 4.490 4.340 -0.255 0.000 0.268 115 Q C -1.256 174.780 176.000 0.061 0.000 1.010 115 Q CA -0.707 55.148 55.803 0.085 0.000 0.856 115 Q CB 1.530 30.317 28.738 0.082 0.000 1.349 115 Q HN 0.572 nan 8.270 nan 0.000 0.412 116 T N 2.210 116.789 114.554 0.042 0.000 2.794 116 T HA 0.368 4.565 4.350 -0.255 0.000 0.296 116 T C -0.539 174.145 174.700 -0.026 0.000 0.949 116 T CA -0.380 61.724 62.100 0.005 0.000 1.101 116 T CB 1.178 70.040 68.868 -0.009 0.000 0.905 116 T HN 0.378 nan 8.240 nan 0.000 0.516 117 V N 5.217 125.101 119.914 -0.051 0.000 2.715 117 V HA 0.485 4.452 4.120 -0.255 0.000 0.310 117 V C -2.413 173.552 176.094 -0.214 0.000 1.054 117 V CA -2.703 59.495 62.300 -0.170 0.000 0.928 117 V CB 1.788 33.599 31.823 -0.020 0.000 1.007 117 V HN 0.663 nan 8.190 nan 0.000 0.437 118 P HA 0.076 nan 4.420 nan 0.000 0.261 118 P C 0.783 178.025 177.300 -0.096 0.000 1.203 118 P CA 0.082 63.071 63.100 -0.186 0.000 0.767 118 P CB 0.066 31.655 31.700 -0.186 0.000 0.785 119 c N 1.609 120.170 118.600 -0.065 0.000 2.437 119 c HA -0.042 4.376 4.570 -0.255 0.000 0.283 119 c C 1.496 175.566 174.090 -0.032 0.000 1.424 119 c CA 0.416 56.704 56.329 -0.067 0.000 1.782 119 c CB -1.410 41.066 42.510 -0.058 0.000 1.833 119 c HN 0.539 nan 8.230 nan 0.000 0.532 120 N N 0.559 119.268 118.700 0.016 0.000 2.270 120 N HA 0.044 4.631 4.740 -0.255 0.000 0.198 120 N C 0.465 176.047 175.510 0.120 0.000 1.117 120 N CA 0.085 53.165 53.050 0.051 0.000 0.845 120 N CB -0.450 38.071 38.487 0.056 0.000 0.980 120 N HN 0.641 nan 8.380 nan 0.000 0.486 121 K N 0.684 121.179 120.400 0.158 0.000 2.792 121 K HA 0.376 4.543 4.320 -0.255 0.000 0.207 121 K C -0.396 176.410 176.600 0.343 0.000 1.103 121 K CA -0.258 56.203 56.287 0.290 0.000 1.048 121 K CB 0.939 33.692 32.500 0.423 0.000 0.777 121 K HN 0.080 nan 8.250 nan 0.000 0.468 122 I N 1.998 122.681 120.570 0.189 0.000 2.395 122 I HA 0.123 4.140 4.170 -0.255 0.000 0.289 122 I C -0.579 175.655 176.117 0.195 0.000 1.023 122 I CA -0.912 60.477 61.300 0.147 0.000 1.350 122 I CB 0.894 38.773 38.000 -0.203 0.000 1.409 122 I HN 0.023 nan 8.210 nan 0.000 0.507 123 L N 8.418 129.831 121.223 0.316 0.000 2.294 123 L HA 0.482 4.669 4.340 -0.255 0.000 0.283 123 L C -0.614 176.471 176.870 0.358 0.000 1.015 123 L CA -0.113 54.883 54.840 0.260 0.000 0.831 123 L CB 0.767 43.003 42.059 0.296 0.000 1.217 123 L HN 0.412 nan 8.230 nan 0.000 0.420 124 L N 5.121 126.466 121.223 0.203 0.000 2.453 124 L HA 0.491 4.678 4.340 -0.255 0.000 0.261 124 L C -0.526 176.416 176.870 0.121 0.000 1.179 124 L CA -0.412 54.522 54.840 0.156 0.000 0.813 124 L CB 0.782 42.889 42.059 0.079 0.000 1.110 124 L HN 0.703 nan 8.230 nan 0.000 0.466 125 W N 0.522 121.783 121.300 -0.065 0.000 3.213 125 W HA 0.556 5.227 4.660 0.019 0.000 0.318 125 W C -1.672 174.749 176.519 -0.164 0.000 1.248 125 W CA -0.865 56.385 57.345 -0.159 0.000 1.187 125 W CB 1.386 30.788 29.460 -0.097 0.000 1.403 125 W HN 0.391 nan 8.180 nan 0.000 0.556 126 S N 2.068 117.834 115.700 0.109 0.000 2.647 126 S HA 0.526 4.843 4.470 -0.255 0.000 0.300 126 S C 0.185 174.913 174.600 0.213 0.000 1.129 126 S CA -0.346 57.874 58.200 0.034 0.000 1.029 126 S CB 0.733 63.905 63.200 -0.048 0.000 1.007 126 S HN 0.594 nan 8.310 nan 0.000 0.484 127 R N 1.324 121.991 120.500 0.277 0.000 3.953 127 R HA -0.172 4.015 4.340 -0.255 0.000 0.340 127 R C -0.397 175.987 176.300 0.141 0.000 1.195 127 R CA 1.102 57.313 56.100 0.185 0.000 0.929 127 R CB -2.267 28.067 30.300 0.057 0.000 1.402 127 R HN 0.608 nan 8.270 nan 0.000 0.540 128 I N -0.634 120.031 120.570 0.159 0.000 2.931 128 I HA 0.208 4.225 4.170 -0.255 0.000 0.322 128 I C 1.156 176.983 176.117 -0.484 0.000 1.446 128 I CA -0.416 60.827 61.300 -0.095 0.000 0.825 128 I CB 0.364 38.344 38.000 -0.033 0.000 2.195 128 I HN 0.141 nan 8.210 nan 0.000 0.608 129 K N 1.130 121.089 120.400 -0.736 0.000 2.032 129 K HA -0.172 3.995 4.320 -0.255 0.000 0.209 129 K C 1.023 177.017 176.600 -1.010 0.000 1.048 129 K CA 2.094 57.495 56.287 -1.476 0.000 0.927 129 K CB 0.151 32.123 32.500 -0.880 0.000 0.712 129 K HN 0.452 nan 8.250 nan 0.000 0.441 130 D N 1.048 121.153 120.400 -0.491 0.000 2.104 130 D HA -0.191 4.296 4.640 -0.255 0.000 0.194 130 D C 1.869 178.045 176.300 -0.208 0.000 0.994 130 D CA 0.824 54.660 54.000 -0.273 0.000 0.830 130 D CB -0.161 40.559 40.800 -0.133 0.000 0.959 130 D HN 0.221 nan 8.370 nan 0.000 0.452 131 L N 0.391 121.501 121.223 -0.188 0.000 2.093 131 L HA -0.104 4.084 4.340 -0.255 0.000 0.208 131 L C 2.185 179.047 176.870 -0.013 0.000 1.085 131 L CA 1.152 55.968 54.840 -0.040 0.000 0.755 131 L CB -0.286 41.773 42.059 0.000 0.000 0.904 131 L HN -0.046 nan 8.230 nan 0.000 0.435 132 A N -0.547 122.127 122.820 -0.243 0.000 1.908 132 A HA -0.283 3.884 4.320 -0.255 0.000 0.218 132 A C 1.876 179.490 177.584 0.050 0.000 1.181 132 A CA 1.916 53.853 52.037 -0.165 0.000 0.627 132 A CB -1.028 17.596 19.000 -0.627 0.000 0.818 132 A HN 0.669 nan 8.150 nan 0.000 0.445 133 H N -1.286 117.702 119.070 -0.137 0.000 2.395 133 H HA -0.062 4.322 4.556 -0.286 0.000 0.299 133 H C 2.365 177.704 175.328 0.018 0.000 1.070 133 H CA 1.090 57.121 56.048 -0.029 0.000 1.356 133 H CB 0.027 29.759 29.762 -0.051 0.000 1.401 133 H HN 0.597 nan 8.280 nan 0.000 0.524 134 Q N 0.267 120.154 119.800 0.144 0.000 2.124 134 Q HA -0.156 4.031 4.340 -0.255 0.000 0.202 134 Q C 1.936 178.004 176.000 0.113 0.000 0.977 134 Q CA 1.430 57.294 55.803 0.102 0.000 0.850 134 Q CB -0.103 28.684 28.738 0.081 0.000 0.901 134 Q HN 0.455 nan 8.270 nan 0.000 0.429 135 F N 1.232 121.214 119.950 0.053 0.000 2.075 135 F HA -0.259 4.110 4.527 -0.264 0.000 0.297 135 F C 2.470 178.287 175.800 0.029 0.000 1.113 135 F CA 1.799 59.836 58.000 0.062 0.000 1.218 135 F CB -0.319 38.809 39.000 0.213 0.000 0.984 135 F HN 0.093 nan 8.300 nan 0.000 0.472 136 T N -1.999 112.458 114.554 -0.162 0.000 2.995 136 T HA -0.143 4.055 4.350 -0.255 0.000 0.269 136 T C 1.617 176.159 174.700 -0.262 0.000 1.091 136 T CA 1.216 63.110 62.100 -0.345 0.000 1.128 136 T CB -0.539 68.262 68.868 -0.112 0.000 0.891 136 T HN 0.489 nan 8.240 nan 0.000 0.492 137 Q N 0.478 120.200 119.800 -0.129 0.000 2.291 137 Q HA 0.008 4.195 4.340 -0.255 0.000 0.206 137 Q C 2.357 178.276 176.000 -0.136 0.000 0.976 137 Q CA 0.925 56.669 55.803 -0.099 0.000 0.875 137 Q CB -0.309 28.412 28.738 -0.028 0.000 0.927 137 Q HN 0.469 nan 8.270 nan 0.000 0.450 138 V N 1.066 120.862 119.914 -0.196 0.000 2.323 138 V HA -0.223 3.744 4.120 -0.255 0.000 0.244 138 V C 1.660 177.655 176.094 -0.164 0.000 1.041 138 V CA 2.116 64.315 62.300 -0.169 0.000 1.025 138 V CB -0.234 31.471 31.823 -0.197 0.000 0.656 138 V HN 0.561 nan 8.190 nan 0.000 0.451 139 Q N -1.260 118.403 119.800 -0.228 0.000 1.950 139 Q HA 0.255 4.442 4.340 -0.255 0.000 0.207 139 Q C -0.038 175.840 176.000 -0.203 0.000 0.813 139 Q CA -0.403 55.296 55.803 -0.174 0.000 0.989 139 Q CB 0.308 28.963 28.738 -0.137 0.000 1.241 139 Q HN 0.524 nan 8.270 nan 0.000 0.418 140 R N 0.844 121.166 120.500 -0.297 0.000 3.332 140 R HA -0.155 4.032 4.340 -0.255 0.000 0.263 140 R C -0.312 175.761 176.300 -0.379 0.000 1.053 140 R CA 0.830 56.694 56.100 -0.394 0.000 0.705 140 R CB -1.656 28.487 30.300 -0.262 0.000 1.166 140 R HN 0.364 nan 8.270 nan 0.000 0.427 141 D N -0.077 120.094 120.400 -0.382 0.000 2.224 141 D HA 0.007 4.494 4.640 -0.255 0.000 0.205 141 D C 0.895 177.119 176.300 -0.127 0.000 0.965 141 D CA 1.417 55.296 54.000 -0.202 0.000 0.852 141 D CB 0.237 40.914 40.800 -0.206 0.000 0.947 141 D HN 0.394 nan 8.370 nan 0.000 0.494 142 M N -1.348 118.073 119.600 -0.298 0.000 2.755 142 M HA 0.374 4.701 4.480 -0.255 0.000 0.273 142 M C -1.489 174.522 176.300 -0.481 0.000 1.278 142 M CA -0.714 54.526 55.300 -0.101 0.000 0.819 142 M CB 2.558 35.297 32.600 0.231 0.000 1.694 142 M HN -0.350 nan 8.290 nan 0.000 0.460 143 F N 0.093 120.193 119.950 0.250 0.000 2.547 143 F HA 0.588 4.954 4.527 -0.269 0.000 0.316 143 F C 0.391 176.469 175.800 0.465 0.000 1.121 143 F CA -0.640 57.545 58.000 0.309 0.000 0.911 143 F CB 2.104 41.290 39.000 0.311 0.000 1.179 143 F HN 0.536 nan 8.300 nan 0.000 0.443 144 T N -0.494 114.373 114.554 0.522 0.000 2.922 144 T HA 0.343 4.540 4.350 -0.255 0.000 0.281 144 T C 0.637 175.431 174.700 0.157 0.000 1.005 144 T CA -0.722 61.698 62.100 0.533 0.000 0.982 144 T CB 1.220 70.470 68.868 0.637 0.000 1.158 144 T HN 0.479 nan 8.240 nan 0.000 0.566 145 L N 0.447 121.581 121.223 -0.148 0.000 2.191 145 L HA 0.121 4.308 4.340 -0.255 0.000 0.212 145 L C 2.063 178.899 176.870 -0.057 0.000 1.103 145 L CA 1.775 56.246 54.840 -0.615 0.000 0.769 145 L CB -1.388 40.437 42.059 -0.389 0.000 0.908 145 L HN 0.747 nan 8.230 nan 0.000 0.438 146 E N -0.625 119.702 120.200 0.212 0.000 2.511 146 E HA -0.086 4.111 4.350 -0.255 0.000 0.196 146 E C 1.280 178.019 176.600 0.233 0.000 1.066 146 E CA 0.495 57.048 56.400 0.254 0.000 0.871 146 E CB -0.200 29.630 29.700 0.216 0.000 0.863 146 E HN 0.457 nan 8.360 nan 0.000 0.520 147 D N 0.031 120.559 120.400 0.214 0.000 2.349 147 D HA -0.019 4.468 4.640 -0.255 0.000 0.215 147 D C 0.480 176.936 176.300 0.259 0.000 1.016 147 D CA 0.485 54.649 54.000 0.273 0.000 0.870 147 D CB 0.142 41.154 40.800 0.353 0.000 0.917 147 D HN 0.222 nan 8.370 nan 0.000 0.524 148 T N -1.553 113.066 114.554 0.108 0.000 2.918 148 T HA 0.212 4.409 4.350 -0.255 0.000 0.283 148 T C 1.292 175.762 174.700 -0.383 0.000 1.001 148 T CA -0.811 61.271 62.100 -0.030 0.000 1.041 148 T CB 1.970 70.806 68.868 -0.054 0.000 1.028 148 T HN -0.179 nan 8.240 nan 0.000 0.511 149 L N 1.452 122.238 121.223 -0.728 0.000 2.012 149 L HA 0.054 4.241 4.340 -0.255 0.000 0.210 149 L C 2.213 178.853 176.870 -0.384 0.000 1.073 149 L CA 1.621 55.792 54.840 -1.115 0.000 0.748 149 L CB -1.072 40.593 42.059 -0.656 0.000 0.891 149 L HN 0.822 nan 8.230 nan 0.000 0.431 150 L N -0.951 120.163 121.223 -0.182 0.000 2.072 150 L HA -0.035 4.152 4.340 -0.255 0.000 0.205 150 L C 2.544 179.479 176.870 0.108 0.000 1.079 150 L CA 1.033 55.859 54.840 -0.024 0.000 0.752 150 L CB -1.364 40.658 42.059 -0.063 0.000 0.906 150 L HN 0.455 nan 8.230 nan 0.000 0.436 151 G N -0.839 108.022 108.800 0.103 0.000 2.440 151 G HA2 -0.352 3.455 3.960 -0.255 0.000 0.218 151 G HA3 -0.352 3.455 3.960 -0.255 0.000 0.218 151 G C 1.523 176.646 174.900 0.372 0.000 1.154 151 G CA 0.764 46.065 45.100 0.335 0.000 0.767 151 G HN 0.346 nan 8.290 nan 0.000 0.552 152 Y N 1.104 121.447 120.300 0.071 0.000 2.181 152 Y HA -0.029 4.362 4.550 -0.266 0.000 0.288 152 Y C 2.647 178.599 175.900 0.088 0.000 1.146 152 Y CA 1.231 59.382 58.100 0.086 0.000 1.164 152 Y CB -0.120 38.349 38.460 0.014 0.000 0.982 152 Y HN 0.104 nan 8.280 nan 0.000 0.515 153 L N -0.430 120.886 121.223 0.155 0.000 2.042 153 L HA -0.262 3.925 4.340 -0.255 0.000 0.210 153 L C 2.542 179.409 176.870 -0.004 0.000 1.076 153 L CA 1.527 56.398 54.840 0.052 0.000 0.749 153 L CB -0.833 41.295 42.059 0.114 0.000 0.893 153 L HN 0.346 nan 8.230 nan 0.000 0.432 154 A N -1.754 121.106 122.820 0.067 0.000 2.220 154 A HA -0.023 4.144 4.320 -0.255 0.000 0.211 154 A C 0.603 178.495 177.584 0.513 0.000 1.176 154 A CA -0.202 51.900 52.037 0.108 0.000 0.834 154 A CB -0.240 18.490 19.000 -0.450 0.000 0.868 154 A HN 0.262 nan 8.150 nan 0.000 0.488 155 D N 1.183 121.877 120.400 0.490 0.000 2.487 155 D HA 0.146 4.633 4.640 -0.255 0.000 0.243 155 D C -0.121 176.377 176.300 0.330 0.000 1.154 155 D CA 1.081 55.377 54.000 0.492 0.000 0.876 155 D CB 0.141 41.126 40.800 0.310 0.000 1.161 155 D HN 0.244 nan 8.370 nan 0.000 0.478 156 D N 1.261 121.859 120.400 0.329 0.000 3.070 156 D HA -0.179 4.308 4.640 -0.255 0.000 0.210 156 D C -0.251 176.199 176.300 0.250 0.000 1.103 156 D CA 0.544 54.677 54.000 0.221 0.000 0.980 156 D CB -1.217 39.673 40.800 0.150 0.000 1.100 156 D HN 0.381 nan 8.370 nan 0.000 0.423 157 L N -0.265 121.188 121.223 0.383 0.000 2.332 157 L HA 0.626 4.813 4.340 -0.255 0.000 0.269 157 L C 0.688 177.788 176.870 0.384 0.000 1.016 157 L CA -0.349 54.746 54.840 0.426 0.000 0.809 157 L CB 2.057 44.461 42.059 0.575 0.000 1.280 157 L HN -0.217 nan 8.230 nan 0.000 0.447 158 T N 0.226 114.919 114.554 0.232 0.000 2.893 158 T HA 0.623 4.820 4.350 -0.255 0.000 0.293 158 T C -1.678 172.888 174.700 -0.223 0.000 1.027 158 T CA -0.406 61.634 62.100 -0.099 0.000 0.988 158 T CB 1.448 70.258 68.868 -0.096 0.000 1.043 158 T HN 0.602 nan 8.240 nan 0.000 0.461 159 W N 1.556 122.493 121.300 -0.604 0.000 3.296 159 W HA 0.689 5.178 4.660 -0.285 0.000 0.314 159 W C -1.197 174.881 176.519 -0.734 0.000 1.238 159 W CA -1.229 55.514 57.345 -1.004 0.000 1.193 159 W CB 0.062 28.369 29.460 -1.922 0.000 1.383 159 W HN 0.955 nan 8.180 nan 0.000 0.545 160 c N 1.190 119.552 118.600 -0.397 0.000 3.311 160 c HA 1.029 5.446 4.570 -0.255 0.000 0.325 160 c C 0.320 174.549 174.090 0.232 0.000 1.352 160 c CA 0.068 56.302 56.329 -0.159 0.000 1.308 160 c CB 1.492 43.866 42.510 -0.226 0.000 1.619 160 c HN 1.505 nan 8.230 nan 0.000 0.469 161 G N -0.084 108.945 108.800 0.381 0.000 3.217 161 G HA2 0.840 4.648 3.960 -0.255 0.000 0.213 161 G HA3 0.840 4.648 3.960 -0.255 0.000 0.213 161 G C -1.371 173.624 174.900 0.158 0.000 1.294 161 G CA -0.520 44.738 45.100 0.264 0.000 0.987 161 G HN 0.960 nan 8.290 nan 0.000 0.584 162 E N -1.248 119.020 120.200 0.115 0.000 2.383 162 E HA 0.302 4.499 4.350 -0.255 0.000 0.275 162 E C -0.231 176.442 176.600 0.123 0.000 0.918 162 E CA -0.852 55.613 56.400 0.108 0.000 0.764 162 E CB 2.572 32.317 29.700 0.074 0.000 1.252 162 E HN 0.245 nan 8.360 nan 0.000 0.449 163 F N 2.478 122.428 119.950 0.000 0.000 2.206 163 F HA -0.084 4.289 4.527 -0.256 0.000 0.298 163 F C 1.380 177.199 175.800 0.033 0.000 1.090 163 F CA 1.646 59.672 58.000 0.043 0.000 1.323 163 F CB 0.210 39.277 39.000 0.112 0.000 1.028 163 F HN 0.425 nan 8.300 nan 0.000 0.492 164 D N -1.173 119.180 120.400 -0.078 0.000 2.347 164 D HA 0.065 4.552 4.640 -0.255 0.000 0.215 164 D C 1.071 177.268 176.300 -0.171 0.000 0.976 164 D CA 0.683 54.570 54.000 -0.189 0.000 0.884 164 D CB -0.352 40.428 40.800 -0.033 0.000 0.915 164 D HN 0.249 nan 8.370 nan 0.000 0.526 165 T N -1.227 113.256 114.554 -0.118 0.000 2.762 165 T HA 0.331 4.528 4.350 -0.255 0.000 0.301 165 T C -0.458 174.202 174.700 -0.068 0.000 1.299 165 T CA -0.368 61.686 62.100 -0.077 0.000 1.005 165 T CB 1.452 70.301 68.868 -0.030 0.000 1.377 165 T HN -0.105 nan 8.240 nan 0.000 0.504 166 S N 0.597 116.267 115.700 -0.051 0.000 2.622 166 S HA 0.383 4.700 4.470 -0.255 0.000 0.236 166 S C 0.262 174.853 174.600 -0.016 0.000 0.956 166 S CA -0.466 57.701 58.200 -0.055 0.000 0.971 166 S CB -0.449 62.718 63.200 -0.056 0.000 0.782 166 S HN 0.506 nan 8.310 nan 0.000 0.468 167 K N 1.065 121.473 120.400 0.014 0.000 2.118 167 K HA 0.475 4.643 4.320 -0.255 0.000 0.264 167 K C -0.320 176.316 176.600 0.059 0.000 1.000 167 K CA -0.540 55.783 56.287 0.060 0.000 0.929 167 K CB 0.935 33.481 32.500 0.077 0.000 1.021 167 K HN 0.251 nan 8.250 nan 0.000 0.463 168 I N 2.064 122.676 120.570 0.071 0.000 2.519 168 I HA -0.010 4.007 4.170 -0.255 0.000 0.287 168 I C 0.369 176.402 176.117 -0.141 0.000 1.047 168 I CA -0.433 60.843 61.300 -0.041 0.000 1.381 168 I CB 0.750 38.640 38.000 -0.184 0.000 1.417 168 I HN 0.509 nan 8.210 nan 0.000 0.540 169 N N 5.645 124.279 118.700 -0.111 0.000 2.439 169 N HA 0.080 4.667 4.740 -0.255 0.000 0.243 169 N C -0.037 175.388 175.510 -0.141 0.000 1.088 169 N CA 0.189 53.215 53.050 -0.041 0.000 0.940 169 N CB 0.340 38.867 38.487 0.067 0.000 1.180 169 N HN 0.382 nan 8.380 nan 0.000 0.505 170 Y N 1.094 121.445 120.300 0.085 0.000 2.490 170 Y HA 0.099 4.496 4.550 -0.254 0.000 0.281 170 Y C 1.812 177.746 175.900 0.056 0.000 1.174 170 Y CA 0.052 58.194 58.100 0.069 0.000 1.295 170 Y CB 0.569 39.071 38.460 0.069 0.000 1.062 170 Y HN 0.465 nan 8.280 nan 0.000 0.522 171 Q N 0.120 120.020 119.800 0.166 0.000 2.165 171 Q HA 0.085 4.272 4.340 -0.255 0.000 0.197 171 Q C 0.698 176.758 176.000 0.100 0.000 0.952 171 Q CA 1.029 56.899 55.803 0.113 0.000 0.848 171 Q CB 0.205 28.985 28.738 0.071 0.000 0.931 171 Q HN 0.403 nan 8.270 nan 0.000 0.470 172 S N -1.836 113.939 115.700 0.125 0.000 2.578 172 S HA 0.568 4.885 4.470 -0.255 0.000 0.272 172 S C -1.095 173.636 174.600 0.218 0.000 1.145 172 S CA -1.018 57.278 58.200 0.159 0.000 0.835 172 S CB 1.332 64.636 63.200 0.173 0.000 1.104 172 S HN 0.156 nan 8.310 nan 0.000 0.458 173 c N 1.494 120.162 118.600 0.113 0.000 2.994 173 c HA 0.764 5.181 4.570 -0.255 0.000 0.305 173 c C -2.762 171.173 174.090 -0.260 0.000 1.251 173 c CA -1.255 54.991 56.329 -0.137 0.000 1.478 173 c CB 1.791 44.167 42.510 -0.223 0.000 1.922 173 c HN 0.796 nan 8.230 nan 0.000 0.472 174 P HA 0.099 nan 4.420 nan 0.000 0.265 174 P C -0.954 176.221 177.300 -0.208 0.000 1.193 174 P CA 0.476 63.234 63.100 -0.569 0.000 0.765 174 P CB 0.345 31.568 31.700 -0.796 0.000 0.823 175 D N 1.918 122.288 120.400 -0.050 0.000 2.304 175 D HA 0.035 4.522 4.640 -0.255 0.000 0.250 175 D C 0.722 177.057 176.300 0.059 0.000 1.107 175 D CA -0.261 53.757 54.000 0.029 0.000 0.885 175 D CB 0.405 41.247 40.800 0.069 0.000 1.192 175 D HN 0.356 nan 8.370 nan 0.000 0.436 176 W N 4.637 125.892 121.300 -0.075 0.000 2.342 176 W HA -0.156 4.368 4.660 -0.228 0.000 0.297 176 W C 2.043 178.539 176.519 -0.040 0.000 1.213 176 W CA 1.250 58.557 57.345 -0.064 0.000 1.251 176 W CB 0.091 29.520 29.460 -0.052 0.000 1.136 176 W HN 0.504 nan 8.180 nan 0.000 0.526 177 R N 0.299 120.885 120.500 0.144 0.000 2.075 177 R HA -0.047 4.140 4.340 -0.255 0.000 0.220 177 R C 2.217 178.470 176.300 -0.078 0.000 1.118 177 R CA 1.625 57.709 56.100 -0.028 0.000 0.986 177 R CB -0.264 30.142 30.300 0.176 0.000 0.884 177 R HN 0.106 nan 8.270 nan 0.000 0.439 178 K N -0.314 120.085 120.400 -0.001 0.000 2.137 178 K HA 0.026 4.193 4.320 -0.255 0.000 0.202 178 K C 1.025 177.630 176.600 0.008 0.000 1.052 178 K CA 1.054 57.346 56.287 0.008 0.000 0.961 178 K CB 0.188 32.718 32.500 0.050 0.000 0.741 178 K HN 0.206 nan 8.250 nan 0.000 0.452 179 D N 0.466 120.871 120.400 0.008 0.000 2.584 179 D HA 0.049 4.536 4.640 -0.255 0.000 0.254 179 D C 1.001 177.264 176.300 -0.062 0.000 1.085 179 D CA 0.849 54.876 54.000 0.045 0.000 0.971 179 D CB 0.291 41.147 40.800 0.094 0.000 1.103 179 D HN 0.319 nan 8.370 nan 0.000 0.453 180 c N -0.879 117.625 118.600 -0.160 0.000 3.303 180 c HA 0.500 4.917 4.570 -0.255 0.000 0.340 180 c C 1.247 175.172 174.090 -0.274 0.000 1.274 180 c CA -0.468 55.735 56.329 -0.210 0.000 1.234 180 c CB 1.145 43.562 42.510 -0.156 0.000 1.532 180 c HN 0.233 nan 8.230 nan 0.000 0.483 181 S N 0.119 115.615 115.700 -0.340 0.000 2.478 181 S HA 0.015 4.332 4.470 -0.255 0.000 0.222 181 S C 0.446 175.037 174.600 -0.016 0.000 1.008 181 S CA 0.608 58.613 58.200 -0.326 0.000 0.928 181 S CB -0.502 62.439 63.200 -0.431 0.000 0.781 181 S HN 0.799 nan 8.310 nan 0.000 0.518 182 N N 4.051 122.723 118.700 -0.047 0.000 3.250 182 N HA 0.195 4.782 4.740 -0.255 0.000 0.307 182 N C -0.514 175.003 175.510 0.012 0.000 1.355 182 N CA -0.136 52.925 53.050 0.019 0.000 1.192 182 N CB -0.275 38.213 38.487 0.002 0.000 1.478 182 N HN 0.698 nan 8.380 nan 0.000 0.543 183 N N -1.136 117.565 118.700 0.002 0.000 2.477 183 N HA 0.357 4.944 4.740 -0.255 0.000 0.284 183 N C -2.252 173.250 175.510 -0.013 0.000 1.182 183 N CA -1.423 51.583 53.050 -0.073 0.000 0.949 183 N CB 1.799 40.178 38.487 -0.180 0.000 1.204 183 N HN -0.222 nan 8.380 nan 0.000 0.526 184 P HA -0.099 nan 4.420 nan 0.000 0.215 184 P C 1.600 178.850 177.300 -0.083 0.000 1.153 184 P CA 0.838 63.976 63.100 0.063 0.000 0.853 184 P CB 0.273 31.865 31.700 -0.181 0.000 0.788 185 V N -0.675 118.904 119.914 -0.558 0.000 2.323 185 V HA -0.170 3.797 4.120 -0.255 0.000 0.244 185 V C 2.343 178.431 176.094 -0.010 0.000 1.041 185 V CA 2.195 64.103 62.300 -0.653 0.000 1.025 185 V CB -1.326 30.026 31.823 -0.786 0.000 0.656 185 V HN 0.129 nan 8.190 nan 0.000 0.451 186 S N -0.030 115.700 115.700 0.051 0.000 2.383 186 S HA -0.145 4.172 4.470 -0.255 0.000 0.227 186 S C 1.989 176.702 174.600 0.188 0.000 1.026 186 S CA 1.415 59.723 58.200 0.180 0.000 0.981 186 S CB -0.134 63.235 63.200 0.283 0.000 0.818 186 S HN 0.376 nan 8.310 nan 0.000 0.472 187 V N 1.287 121.309 119.914 0.180 0.000 2.427 187 V HA -0.116 3.851 4.120 -0.255 0.000 0.248 187 V C 1.836 177.956 176.094 0.043 0.000 1.051 187 V CA 1.535 63.943 62.300 0.180 0.000 1.048 187 V CB -0.741 31.250 31.823 0.280 0.000 0.666 187 V HN 0.507 nan 8.190 nan 0.000 0.456 188 F N 0.028 119.820 119.950 -0.263 0.000 2.095 188 F HA -0.210 4.159 4.527 -0.264 0.000 0.298 188 F C 2.000 177.531 175.800 -0.449 0.000 1.104 188 F CA 1.764 59.296 58.000 -0.780 0.000 1.232 188 F CB -0.373 38.214 39.000 -0.688 0.000 0.987 188 F HN 0.161 nan 8.300 nan 0.000 0.475 189 W N 0.816 122.089 121.300 -0.046 0.000 2.436 189 W HA -0.039 4.455 4.660 -0.276 0.000 0.284 189 W C 2.603 178.997 176.519 -0.208 0.000 1.225 189 W CA 0.975 58.224 57.345 -0.159 0.000 1.271 189 W CB -0.328 29.135 29.460 0.006 0.000 1.114 189 W HN -0.057 nan 8.180 nan 0.000 0.559 190 K N 0.082 120.528 120.400 0.077 0.000 2.032 190 K HA -0.177 3.990 4.320 -0.255 0.000 0.209 190 K C 1.818 178.388 176.600 -0.050 0.000 1.048 190 K CA 2.160 58.464 56.287 0.027 0.000 0.927 190 K CB -0.426 32.110 32.500 0.060 0.000 0.712 190 K HN -0.060 nan 8.250 nan 0.000 0.441 191 T N 0.877 115.342 114.554 -0.149 0.000 2.708 191 T HA -0.128 4.070 4.350 -0.255 0.000 0.266 191 T C 1.846 176.412 174.700 -0.223 0.000 1.037 191 T CA 1.630 63.627 62.100 -0.171 0.000 1.146 191 T CB -0.274 68.456 68.868 -0.231 0.000 0.865 191 T HN 0.318 nan 8.240 nan 0.000 0.435 192 V N -0.142 119.525 119.914 -0.412 0.000 2.548 192 V HA -0.030 3.937 4.120 -0.255 0.000 0.249 192 V C 2.358 178.400 176.094 -0.088 0.000 1.055 192 V CA 1.614 63.705 62.300 -0.348 0.000 1.065 192 V CB -0.977 30.451 31.823 -0.657 0.000 0.681 192 V HN 0.295 nan 8.190 nan 0.000 0.462 193 S N 0.069 115.753 115.700 -0.026 0.000 2.371 193 S HA -0.083 4.234 4.470 -0.255 0.000 0.224 193 S C 2.062 176.727 174.600 0.107 0.000 1.029 193 S CA 1.679 59.933 58.200 0.090 0.000 0.978 193 S CB -0.460 62.781 63.200 0.068 0.000 0.833 193 S HN 0.668 nan 8.310 nan 0.000 0.466 194 R N 1.150 121.675 120.500 0.043 0.000 2.094 194 R HA -0.077 4.110 4.340 -0.255 0.000 0.239 194 R C 2.421 178.751 176.300 0.051 0.000 1.137 194 R CA 1.516 57.638 56.100 0.038 0.000 0.943 194 R CB -0.129 30.179 30.300 0.013 0.000 0.850 194 R HN 0.285 nan 8.270 nan 0.000 0.433 195 R N -0.963 119.563 120.500 0.044 0.000 2.092 195 R HA -0.127 4.060 4.340 -0.255 0.000 0.231 195 R C 2.179 178.557 176.300 0.129 0.000 1.119 195 R CA 1.320 57.454 56.100 0.057 0.000 0.970 195 R CB -0.353 29.964 30.300 0.028 0.000 0.864 195 R HN 0.220 nan 8.270 nan 0.000 0.440 196 F N 1.412 121.355 119.950 -0.012 0.000 2.146 196 F HA -0.090 4.334 4.527 -0.172 0.000 0.298 196 F C 2.268 178.084 175.800 0.026 0.000 1.096 196 F CA 1.167 59.178 58.000 0.018 0.000 1.275 196 F CB -0.439 38.584 39.000 0.039 0.000 1.008 196 F HN -0.032 nan 8.300 nan 0.000 0.480 197 A N -0.068 122.807 122.820 0.092 0.000 1.933 197 A HA -0.198 3.969 4.320 -0.255 0.000 0.218 197 A C 2.082 179.636 177.584 -0.050 0.000 1.175 197 A CA 1.789 53.817 52.037 -0.015 0.000 0.628 197 A CB -0.849 18.170 19.000 0.033 0.000 0.814 197 A HN 0.535 nan 8.150 nan 0.000 0.444 198 E N -0.397 119.792 120.200 -0.017 0.000 2.268 198 E HA -0.035 4.162 4.350 -0.255 0.000 0.195 198 E C 1.920 178.494 176.600 -0.043 0.000 0.995 198 E CA 0.704 57.090 56.400 -0.022 0.000 0.836 198 E CB -0.180 29.518 29.700 -0.003 0.000 0.763 198 E HN 0.639 nan 8.360 nan 0.000 0.491 199 A N 1.133 123.911 122.820 -0.070 0.000 2.178 199 A HA 0.325 4.493 4.320 -0.255 0.000 0.211 199 A C 1.234 178.743 177.584 -0.125 0.000 1.157 199 A CA 0.280 52.266 52.037 -0.084 0.000 0.780 199 A CB 0.117 19.064 19.000 -0.088 0.000 0.828 199 A HN 0.202 nan 8.150 nan 0.000 0.476 200 A N -0.453 122.271 122.820 -0.160 0.000 2.386 200 A HA 0.489 4.656 4.320 -0.255 0.000 0.248 200 A C 0.462 177.995 177.584 -0.086 0.000 1.082 200 A CA 0.314 52.260 52.037 -0.153 0.000 0.789 200 A CB -0.417 18.481 19.000 -0.170 0.000 1.025 200 A HN 1.411 nan 8.150 nan 0.000 0.490 201 c N 0.043 118.603 118.600 -0.065 0.000 3.323 201 c HA 0.851 5.268 4.570 -0.255 0.000 0.324 201 c C 0.030 174.102 174.090 -0.030 0.000 1.428 201 c CA -0.052 56.253 56.329 -0.041 0.000 1.368 201 c CB 0.769 43.260 42.510 -0.031 0.000 1.731 201 c HN 1.068 nan 8.230 nan 0.000 0.455 202 D N 0.243 120.629 120.400 -0.022 0.000 3.845 202 D HA -0.211 4.276 4.640 -0.255 0.000 0.144 202 D C -0.204 176.075 176.300 -0.035 0.000 0.889 202 D CA 1.685 55.676 54.000 -0.015 0.000 1.096 202 D CB -1.415 39.390 40.800 0.007 0.000 0.515 202 D HN 0.953 nan 8.370 nan 0.000 0.525 203 V N 1.356 121.250 119.914 -0.033 0.000 2.383 203 V HA 0.469 4.436 4.120 -0.255 0.000 0.275 203 V C 0.382 176.384 176.094 -0.153 0.000 1.036 203 V CA -0.589 61.641 62.300 -0.118 0.000 0.889 203 V CB 1.480 33.239 31.823 -0.106 0.000 0.985 203 V HN 0.311 nan 8.190 nan 0.000 0.459 204 V N 4.887 124.673 119.914 -0.214 0.000 2.483 204 V HA 0.477 4.444 4.120 -0.255 0.000 0.295 204 V C -0.470 175.411 176.094 -0.355 0.000 1.035 204 V CA -0.722 61.478 62.300 -0.166 0.000 0.896 204 V CB 1.671 33.437 31.823 -0.095 0.000 0.986 204 V HN 0.904 nan 8.190 nan 0.000 0.447 205 H N 1.664 120.607 119.070 -0.211 0.000 2.499 205 H HA 0.748 5.148 4.556 -0.260 0.000 0.340 205 H C -0.594 174.512 175.328 -0.370 0.000 1.148 205 H CA -0.484 55.297 56.048 -0.445 0.000 1.215 205 H CB 1.995 31.284 29.762 -0.789 0.000 1.529 205 H HN 0.462 nan 8.280 nan 0.000 0.510 206 V N 4.271 123.976 119.914 -0.347 0.000 2.577 206 V HA 0.344 4.311 4.120 -0.255 0.000 0.303 206 V C -0.920 174.996 176.094 -0.297 0.000 1.042 206 V CA -0.653 61.455 62.300 -0.320 0.000 0.872 206 V CB 1.308 32.841 31.823 -0.483 0.000 0.998 206 V HN 0.739 nan 8.190 nan 0.000 0.423 207 M N 7.140 126.648 119.600 -0.154 0.000 2.188 207 M HA 0.530 4.857 4.480 -0.255 0.000 0.357 207 M C -1.089 175.189 176.300 -0.037 0.000 1.204 207 M CA -0.214 55.065 55.300 -0.035 0.000 1.095 207 M CB 1.321 33.950 32.600 0.048 0.000 1.604 207 M HN 0.466 nan 8.290 nan 0.000 0.464 208 L N 2.010 123.219 121.223 -0.024 0.000 2.362 208 L HA 0.402 4.589 4.340 -0.255 0.000 0.271 208 L C -0.359 176.513 176.870 0.004 0.000 1.002 208 L CA -0.929 53.903 54.840 -0.013 0.000 0.818 208 L CB 2.020 44.085 42.059 0.010 0.000 1.298 208 L HN 0.526 nan 8.230 nan 0.000 0.420 209 D N 1.755 122.163 120.400 0.013 0.000 2.352 209 D HA 0.127 4.614 4.640 -0.255 0.000 0.245 209 D C 0.960 177.246 176.300 -0.024 0.000 1.224 209 D CA 0.012 54.009 54.000 -0.006 0.000 0.879 209 D CB 1.756 42.557 40.800 0.003 0.000 1.057 209 D HN 0.690 nan 8.370 nan 0.000 0.491 210 G N 2.088 110.850 108.800 -0.063 0.000 2.956 210 G HA2 -0.114 3.693 3.960 -0.255 0.000 0.207 210 G HA3 -0.114 3.693 3.960 -0.255 0.000 0.207 210 G C 1.183 176.010 174.900 -0.122 0.000 1.162 210 G CA 0.511 45.536 45.100 -0.124 0.000 0.796 210 G HN 0.474 nan 8.290 nan 0.000 0.527 211 S N -0.409 115.250 115.700 -0.068 0.000 2.524 211 S HA 0.258 4.575 4.470 -0.255 0.000 0.215 211 S C 1.082 175.665 174.600 -0.028 0.000 0.986 211 S CA -0.648 57.524 58.200 -0.046 0.000 0.911 211 S CB 0.363 63.547 63.200 -0.027 0.000 0.805 211 S HN 0.261 nan 8.310 nan 0.000 0.501 212 R N 1.970 122.456 120.500 -0.022 0.000 2.738 212 R HA 0.228 4.415 4.340 -0.255 0.000 0.268 212 R C 1.277 177.569 176.300 -0.013 0.000 1.062 212 R CA 0.614 56.706 56.100 -0.014 0.000 1.158 212 R CB 0.147 30.441 30.300 -0.010 0.000 1.046 212 R HN 0.509 nan 8.270 nan 0.000 0.493 213 S N 0.370 116.064 115.700 -0.010 0.000 2.496 213 S HA -0.002 4.315 4.470 -0.255 0.000 0.224 213 S C 0.511 175.108 174.600 -0.004 0.000 0.996 213 S CA 0.510 58.706 58.200 -0.006 0.000 0.927 213 S CB 0.225 63.423 63.200 -0.004 0.000 0.774 213 S HN 0.440 nan 8.310 nan 0.000 0.524 214 K N 1.186 121.581 120.400 -0.009 0.000 2.484 214 K HA 0.433 4.600 4.320 -0.255 0.000 0.226 214 K C 0.204 176.810 176.600 0.011 0.000 1.031 214 K CA -0.234 56.048 56.287 -0.010 0.000 1.026 214 K CB 0.741 33.212 32.500 -0.049 0.000 1.412 214 K HN 0.226 nan 8.250 nan 0.000 0.492 215 I N 0.992 121.589 120.570 0.045 0.000 2.113 215 I HA -0.264 3.753 4.170 -0.255 0.000 0.242 215 I C 0.961 177.179 176.117 0.169 0.000 1.064 215 I CA 1.595 62.941 61.300 0.076 0.000 1.320 215 I CB -0.106 37.932 38.000 0.064 0.000 1.028 215 I HN 0.343 nan 8.210 nan 0.000 0.406 216 F N 2.123 122.100 119.950 0.045 0.000 2.404 216 F HA 0.360 4.729 4.527 -0.265 0.000 0.354 216 F C -0.381 175.457 175.800 0.063 0.000 1.122 216 F CA -1.390 56.663 58.000 0.089 0.000 1.080 216 F CB 0.484 39.538 39.000 0.090 0.000 1.131 216 F HN -0.118 nan 8.300 nan 0.000 0.471 217 D N 6.019 126.072 120.400 -0.579 0.000 2.441 217 D HA 0.205 4.692 4.640 -0.255 0.000 0.231 217 D C 0.512 176.310 176.300 -0.836 0.000 1.073 217 D CA -0.246 53.424 54.000 -0.551 0.000 0.850 217 D CB 1.289 41.941 40.800 -0.247 0.000 1.062 217 D HN 0.689 nan 8.370 nan 0.000 0.524 218 K N 1.765 121.667 120.400 -0.831 0.000 2.280 218 K HA -0.101 4.066 4.320 -0.255 0.000 0.202 218 K C 0.376 176.827 176.600 -0.249 0.000 1.047 218 K CA 0.884 56.841 56.287 -0.551 0.000 0.942 218 K CB 0.413 32.769 32.500 -0.241 0.000 0.739 218 K HN 0.333 nan 8.250 nan 0.000 0.457 219 D N 0.508 120.789 120.400 -0.199 0.000 2.348 219 D HA -0.043 4.444 4.640 -0.255 0.000 0.211 219 D C 0.714 176.928 176.300 -0.143 0.000 0.998 219 D CA 0.307 54.251 54.000 -0.092 0.000 0.873 219 D CB 0.056 40.845 40.800 -0.019 0.000 0.925 219 D HN 0.129 nan 8.370 nan 0.000 0.524 220 S N -0.777 114.810 115.700 -0.188 0.000 2.596 220 S HA 0.070 4.387 4.470 -0.255 0.000 0.260 220 S C 1.485 176.006 174.600 -0.131 0.000 1.336 220 S CA -0.294 57.800 58.200 -0.176 0.000 0.993 220 S CB 1.115 64.253 63.200 -0.102 0.000 0.923 220 S HN -0.031 nan 8.310 nan 0.000 0.567 221 T N 0.786 115.255 114.554 -0.141 0.000 2.788 221 T HA -0.076 4.121 4.350 -0.255 0.000 0.268 221 T C 1.200 175.893 174.700 -0.012 0.000 1.044 221 T CA 1.534 63.583 62.100 -0.086 0.000 1.139 221 T CB -0.610 68.193 68.868 -0.109 0.000 0.867 221 T HN 0.589 nan 8.240 nan 0.000 0.454 222 F N 2.102 121.990 119.950 -0.102 0.000 2.095 222 F HA 0.013 4.369 4.527 -0.285 0.000 0.298 222 F C 2.352 178.191 175.800 0.064 0.000 1.104 222 F CA 1.349 59.336 58.000 -0.021 0.000 1.232 222 F CB -0.883 38.123 39.000 0.011 0.000 0.987 222 F HN 0.161 nan 8.300 nan 0.000 0.475 223 G N -1.331 107.394 108.800 -0.125 0.000 2.421 223 G HA2 -0.170 3.637 3.960 -0.255 0.000 0.217 223 G HA3 -0.170 3.637 3.960 -0.255 0.000 0.217 223 G C 1.611 176.464 174.900 -0.077 0.000 1.143 223 G CA 0.940 45.954 45.100 -0.142 0.000 0.784 223 G HN 0.517 nan 8.290 nan 0.000 0.541 224 S N -1.115 114.563 115.700 -0.037 0.000 2.497 224 S HA 0.244 4.561 4.470 -0.255 0.000 0.218 224 S C 1.724 176.400 174.600 0.127 0.000 1.023 224 S CA 0.760 59.009 58.200 0.082 0.000 0.913 224 S CB 0.543 63.773 63.200 0.049 0.000 0.800 224 S HN 0.068 nan 8.310 nan 0.000 0.505 225 V N 1.466 121.396 119.914 0.027 0.000 3.001 225 V HA 0.124 4.091 4.120 -0.255 0.000 0.228 225 V C 1.831 177.903 176.094 -0.036 0.000 1.204 225 V CA 0.893 63.211 62.300 0.030 0.000 1.247 225 V CB -0.514 31.322 31.823 0.022 0.000 1.093 225 V HN 0.247 nan 8.190 nan 0.000 0.504 226 D N 0.998 121.338 120.400 -0.100 0.000 2.097 226 D HA -0.147 4.340 4.640 -0.255 0.000 0.195 226 D C 2.053 178.207 176.300 -0.242 0.000 0.989 226 D CA 1.406 55.346 54.000 -0.100 0.000 0.827 226 D CB -0.405 40.423 40.800 0.048 0.000 0.966 226 D HN 0.224 nan 8.370 nan 0.000 0.456 227 V N 0.961 120.555 119.914 -0.533 0.000 2.594 227 V HA -0.186 3.781 4.120 -0.255 0.000 0.253 227 V C 1.728 177.517 176.094 -0.509 0.000 1.069 227 V CA 1.439 63.374 62.300 -0.608 0.000 1.082 227 V CB -0.447 30.872 31.823 -0.840 0.000 0.680 227 V HN 0.347 nan 8.190 nan 0.000 0.469 228 H N -0.818 118.181 119.070 -0.118 0.000 2.553 228 H HA 0.210 4.613 4.556 -0.255 0.000 0.265 228 H C 1.450 176.747 175.328 -0.052 0.000 0.964 228 H CA 0.333 56.338 56.048 -0.072 0.000 1.156 228 H CB 0.203 29.931 29.762 -0.056 0.000 1.411 228 H HN 0.475 nan 8.280 nan 0.000 0.558 229 N N 0.436 119.139 118.700 0.005 0.000 2.184 229 N HA 0.072 4.659 4.740 -0.255 0.000 0.206 229 N C 0.190 175.690 175.510 -0.016 0.000 1.151 229 N CA -0.039 53.016 53.050 0.008 0.000 0.878 229 N CB 1.598 40.096 38.487 0.018 0.000 1.014 229 N HN 0.161 nan 8.380 nan 0.000 0.512 230 L N 2.182 123.381 121.223 -0.040 0.000 2.525 230 L HA -0.007 4.180 4.340 -0.255 0.000 0.278 230 L C 0.540 177.393 176.870 -0.029 0.000 1.218 230 L CA 0.348 55.163 54.840 -0.040 0.000 0.878 230 L CB 0.370 42.398 42.059 -0.052 0.000 1.127 230 L HN -0.110 nan 8.230 nan 0.000 0.492 231 Q N 4.666 124.449 119.800 -0.027 0.000 2.349 231 Q HA 0.203 4.390 4.340 -0.255 0.000 0.254 231 Q C -1.715 174.274 176.000 -0.019 0.000 0.980 231 Q CA -1.875 53.917 55.803 -0.019 0.000 0.924 231 Q CB 1.346 30.072 28.738 -0.020 0.000 1.209 231 Q HN 0.350 nan 8.270 nan 0.000 0.445 232 P HA -0.170 nan 4.420 nan 0.000 0.219 232 P C 0.548 177.841 177.300 -0.012 0.000 1.146 232 P CA 1.135 64.227 63.100 -0.014 0.000 0.808 232 P CB 0.513 32.208 31.700 -0.009 0.000 0.779 233 E N -0.489 119.704 120.200 -0.011 0.000 2.204 233 E HA -0.157 4.040 4.350 -0.255 0.000 0.195 233 E C 1.728 178.321 176.600 -0.012 0.000 0.990 233 E CA 1.289 57.683 56.400 -0.010 0.000 0.821 233 E CB -0.329 29.366 29.700 -0.009 0.000 0.750 233 E HN 0.306 nan 8.360 nan 0.000 0.477 234 K N -0.737 119.653 120.400 -0.016 0.000 2.329 234 K HA 0.187 4.354 4.320 -0.255 0.000 0.198 234 K C -0.230 176.356 176.600 -0.022 0.000 1.085 234 K CA 0.040 56.316 56.287 -0.019 0.000 0.961 234 K CB 1.100 33.586 32.500 -0.024 0.000 0.971 234 K HN -0.146 nan 8.250 nan 0.000 0.502 235 V N 2.733 122.631 119.914 -0.026 0.000 2.406 235 V HA 0.043 4.010 4.120 -0.255 0.000 0.272 235 V C 0.906 176.984 176.094 -0.027 0.000 1.043 235 V CA -0.018 62.263 62.300 -0.032 0.000 0.915 235 V CB 1.267 33.067 31.823 -0.038 0.000 0.988 235 V HN 0.230 nan 8.190 nan 0.000 0.466 236 Q N 4.365 124.148 119.800 -0.029 0.000 2.165 236 Q HA 0.068 4.255 4.340 -0.255 0.000 0.197 236 Q C 0.461 176.443 176.000 -0.030 0.000 0.952 236 Q CA 1.214 57.003 55.803 -0.024 0.000 0.848 236 Q CB 0.553 29.279 28.738 -0.019 0.000 0.931 236 Q HN 0.755 nan 8.270 nan 0.000 0.470 237 T N 0.476 114.998 114.554 -0.055 0.000 2.993 237 T HA 0.452 4.649 4.350 -0.255 0.000 0.312 237 T C -1.925 172.707 174.700 -0.114 0.000 1.115 237 T CA -0.683 61.373 62.100 -0.072 0.000 1.027 237 T CB 1.534 70.341 68.868 -0.102 0.000 1.116 237 T HN 0.207 nan 8.240 nan 0.000 0.464 238 L N 2.775 123.951 121.223 -0.078 0.000 2.287 238 L HA 0.662 4.849 4.340 -0.255 0.000 0.287 238 L C -0.168 176.551 176.870 -0.250 0.000 1.022 238 L CA -0.271 54.507 54.840 -0.102 0.000 0.814 238 L CB 1.100 43.205 42.059 0.076 0.000 1.217 238 L HN 0.732 nan 8.230 nan 0.000 0.420 239 E N 4.382 124.345 120.200 -0.395 0.000 2.129 239 E HA 0.680 4.878 4.350 -0.255 0.000 0.268 239 E C -1.230 175.130 176.600 -0.400 0.000 0.900 239 E CA -0.766 55.363 56.400 -0.450 0.000 0.755 239 E CB 1.347 30.799 29.700 -0.413 0.000 1.117 239 E HN 0.831 nan 8.360 nan 0.000 0.410 240 A N 4.780 127.392 122.820 -0.347 0.000 2.309 240 A HA 0.418 4.585 4.320 -0.255 0.000 0.298 240 A C -1.266 176.356 177.584 0.064 0.000 1.165 240 A CA -0.580 51.368 52.037 -0.148 0.000 0.821 240 A CB 0.398 19.417 19.000 0.033 0.000 1.102 240 A HN 0.608 nan 8.150 nan 0.000 0.500 241 W N 2.754 123.971 121.300 -0.138 0.000 2.294 241 W HA 0.480 4.994 4.660 -0.243 0.000 0.314 241 W C -0.835 175.580 176.519 -0.173 0.000 1.044 241 W CA -1.126 56.102 57.345 -0.195 0.000 1.284 241 W CB 1.062 30.350 29.460 -0.286 0.000 1.231 241 W HN 0.336 nan 8.180 nan 0.000 0.419 242 V N 6.442 126.391 119.914 0.057 0.000 2.364 242 V HA 0.231 4.198 4.120 -0.255 0.000 0.272 242 V C 0.327 176.414 176.094 -0.012 0.000 1.036 242 V CA -0.690 61.615 62.300 0.009 0.000 0.880 242 V CB 0.809 32.628 31.823 -0.007 0.000 0.991 242 V HN 0.129 nan 8.190 nan 0.000 0.460 243 I N 4.997 125.553 120.570 -0.024 0.000 2.337 243 I HA 0.298 4.315 4.170 -0.255 0.000 0.291 243 I C 0.763 176.884 176.117 0.007 0.000 1.046 243 I CA -0.200 61.086 61.300 -0.023 0.000 1.324 243 I CB -0.010 37.965 38.000 -0.041 0.000 1.409 243 I HN 0.573 nan 8.210 nan 0.000 0.494 244 H N 4.181 123.192 119.070 -0.098 0.000 2.615 244 H HA 0.203 4.605 4.556 -0.255 0.000 0.363 244 H C 0.870 176.188 175.328 -0.015 0.000 1.148 244 H CA 0.127 56.149 56.048 -0.044 0.000 1.401 244 H CB 1.518 31.269 29.762 -0.019 0.000 1.461 244 H HN 0.795 nan 8.280 nan 0.000 0.588 245 G N 0.958 109.806 108.800 0.080 0.000 3.192 245 G HA2 0.397 4.204 3.960 -0.255 0.000 0.239 245 G HA3 0.397 4.204 3.960 -0.255 0.000 0.239 245 G C 0.418 175.352 174.900 0.057 0.000 1.084 245 G CA 0.465 45.593 45.100 0.046 0.000 0.784 245 G HN 0.881 nan 8.290 nan 0.000 0.540 246 G N -2.939 105.914 108.800 0.089 0.000 2.313 246 G HA2 0.550 4.357 3.960 -0.255 0.000 0.296 246 G HA3 0.550 4.357 3.960 -0.255 0.000 0.296 246 G C 0.308 175.262 174.900 0.091 0.000 1.356 246 G CA 1.041 46.184 45.100 0.071 0.000 0.833 246 G HN 1.299 nan 8.290 nan 0.000 0.552 247 R N -1.910 118.628 120.500 0.063 0.000 1.619 247 R HA 0.254 4.442 4.340 -0.255 0.000 0.059 247 R C 2.078 178.410 176.300 0.053 0.000 0.951 247 R CA 4.569 60.703 56.100 0.057 0.000 1.904 247 R CB -2.120 nan 30.300 nan 0.000 0.286 247 R HN 3.172 nan 8.270 nan 0.000 0.719 248 E N -3.106 117.144 120.200 0.084 0.000 2.126 248 E HA 0.381 4.578 4.350 -0.255 0.000 0.272 248 E C 0.984 177.640 176.600 0.093 0.000 1.433 248 E CA 1.270 57.708 56.400 0.064 0.000 2.140 248 E CB -1.211 nan 29.700 nan 0.000 1.987 248 E HN 2.318 nan 8.360 nan 0.000 1.151 249 D N 1.250 121.623 120.400 -0.045 0.000 2.781 249 D HA 0.609 5.096 4.640 -0.255 0.000 0.254 249 D C 0.820 177.065 176.300 -0.091 0.000 1.213 249 D CA 0.761 54.585 54.000 -0.293 0.000 0.994 249 D CB -0.194 nan 40.800 nan 0.000 1.019 249 D HN 0.584 nan 8.370 nan 0.000 0.514 250 S N 0.089 115.917 115.700 0.213 0.000 2.184 250 S HA 0.337 4.654 4.470 -0.255 0.000 0.159 250 S C 1.028 175.782 174.600 0.256 0.000 1.364 250 S CA -0.293 58.024 58.200 0.195 0.000 2.236 250 S CB 0.014 63.339 63.200 0.209 0.000 0.365 250 S HN 0.559 nan 8.310 nan 0.000 0.359 251 R N 1.846 122.502 120.500 0.260 0.000 2.707 251 R HA 0.282 4.469 4.340 -0.255 0.000 0.270 251 R C -0.410 176.083 176.300 0.321 0.000 1.083 251 R CA -0.221 56.007 56.100 0.212 0.000 1.182 251 R CB 0.078 30.450 30.300 0.120 0.000 1.084 251 R HN 0.407 nan 8.270 nan 0.000 0.528 252 D N 1.707 122.241 120.400 0.223 0.000 2.435 252 D HA 0.027 4.515 4.640 -0.255 0.000 0.230 252 D C 0.443 176.818 176.300 0.126 0.000 1.215 252 D CA 0.107 54.231 54.000 0.206 0.000 0.947 252 D CB 0.304 41.197 40.800 0.155 0.000 1.048 252 D HN 0.419 nan 8.370 nan 0.000 0.512 253 L N 2.338 123.623 121.223 0.103 0.000 2.552 253 L HA -0.035 4.153 4.340 -0.255 0.000 0.227 253 L C 2.070 178.965 176.870 0.042 0.000 1.146 253 L CA -0.006 54.843 54.840 0.014 0.000 0.858 253 L CB -0.124 41.852 42.059 -0.139 0.000 0.969 253 L HN 0.470 nan 8.230 nan 0.000 0.451 254 c N 0.057 118.695 118.600 0.064 0.000 2.466 254 c HA -0.068 4.349 4.570 -0.255 0.000 0.283 254 c C 2.226 176.374 174.090 0.097 0.000 1.472 254 c CA 0.340 56.723 56.329 0.091 0.000 1.765 254 c CB -0.775 41.782 42.510 0.078 0.000 1.724 254 c HN 0.540 nan 8.230 nan 0.000 0.560 255 Q N 0.250 120.095 119.800 0.075 0.000 2.247 255 Q HA 0.155 4.342 4.340 -0.255 0.000 0.204 255 Q C 0.015 176.046 176.000 0.052 0.000 0.872 255 Q CA 0.177 56.018 55.803 0.064 0.000 0.951 255 Q CB -0.236 28.537 28.738 0.059 0.000 1.099 255 Q HN 0.698 nan 8.270 nan 0.000 0.501 256 D N 1.132 121.563 120.400 0.052 0.000 2.424 256 D HA 0.020 4.507 4.640 -0.255 0.000 0.244 256 D C -1.478 174.849 176.300 0.045 0.000 1.134 256 D CA -1.525 52.501 54.000 0.043 0.000 0.881 256 D CB 1.412 42.236 40.800 0.041 0.000 1.191 256 D HN -0.155 nan 8.370 nan 0.000 0.445 257 P HA -0.231 nan 4.420 nan 0.000 0.216 257 P C 1.239 178.573 177.300 0.056 0.000 1.154 257 P CA 1.940 65.063 63.100 0.039 0.000 0.865 257 P CB -0.189 31.532 31.700 0.035 0.000 0.789 258 T N -3.405 111.202 114.554 0.088 0.000 2.867 258 T HA -0.101 4.096 4.350 -0.255 0.000 0.268 258 T C 1.767 176.568 174.700 0.168 0.000 1.057 258 T CA 0.922 63.126 62.100 0.173 0.000 1.136 258 T CB -0.968 68.014 68.868 0.190 0.000 0.874 258 T HN -0.109 nan 8.240 nan 0.000 0.466 259 I N 1.188 121.811 120.570 0.088 0.000 2.315 259 I HA -0.002 4.015 4.170 -0.255 0.000 0.248 259 I C 2.492 178.531 176.117 -0.130 0.000 1.117 259 I CA 1.075 62.380 61.300 0.008 0.000 1.404 259 I CB -0.848 37.213 38.000 0.101 0.000 1.071 259 I HN 0.233 nan 8.210 nan 0.000 0.419 260 K N 0.710 121.078 120.400 -0.053 0.000 2.148 260 K HA -0.181 3.986 4.320 -0.255 0.000 0.204 260 K C 1.933 178.451 176.600 -0.137 0.000 1.050 260 K CA 0.905 57.140 56.287 -0.086 0.000 0.942 260 K CB -0.176 32.311 32.500 -0.022 0.000 0.724 260 K HN 0.358 nan 8.250 nan 0.000 0.446 261 E N 1.104 121.257 120.200 -0.078 0.000 2.028 261 E HA -0.169 4.029 4.350 -0.255 0.000 0.191 261 E C 1.939 178.405 176.600 -0.224 0.000 0.988 261 E CA 0.802 57.170 56.400 -0.053 0.000 0.799 261 E CB -0.212 29.555 29.700 0.111 0.000 0.755 261 E HN 0.072 nan 8.360 nan 0.000 0.447 262 L N 1.532 122.486 121.223 -0.447 0.000 2.012 262 L HA -0.208 3.979 4.340 -0.255 0.000 0.210 262 L C 2.258 178.595 176.870 -0.888 0.000 1.073 262 L CA 2.534 56.820 54.840 -0.925 0.000 0.748 262 L CB -0.775 40.565 42.059 -1.198 0.000 0.891 262 L HN 0.361 nan 8.230 nan 0.000 0.431 263 E N -0.836 118.757 120.200 -1.010 0.000 2.077 263 E HA -0.225 3.972 4.350 -0.255 0.000 0.193 263 E C 2.063 178.407 176.600 -0.427 0.000 0.989 263 E CA 1.553 57.345 56.400 -1.013 0.000 0.800 263 E CB -0.137 29.191 29.700 -0.620 0.000 0.746 263 E HN 0.748 nan 8.360 nan 0.000 0.452 264 S N 0.305 115.829 115.700 -0.293 0.000 2.387 264 S HA -0.107 4.210 4.470 -0.255 0.000 0.226 264 S C 2.061 176.578 174.600 -0.138 0.000 1.026 264 S CA 0.868 58.975 58.200 -0.154 0.000 0.972 264 S CB -0.441 62.702 63.200 -0.095 0.000 0.814 264 S HN 0.288 nan 8.310 nan 0.000 0.477 265 I N 1.311 121.776 120.570 -0.176 0.000 2.202 265 I HA -0.125 3.892 4.170 -0.255 0.000 0.242 265 I C 2.308 178.344 176.117 -0.135 0.000 1.091 265 I CA 1.034 62.263 61.300 -0.119 0.000 1.368 265 I CB -0.290 37.637 38.000 -0.122 0.000 1.058 265 I HN 0.257 nan 8.210 nan 0.000 0.410 266 I N 0.136 120.580 120.570 -0.211 0.000 2.202 266 I HA -0.215 3.802 4.170 -0.255 0.000 0.242 266 I C 2.641 178.716 176.117 -0.069 0.000 1.091 266 I CA 1.464 62.678 61.300 -0.143 0.000 1.368 266 I CB -1.037 36.889 38.000 -0.124 0.000 1.058 266 I HN 0.151 nan 8.210 nan 0.000 0.410 267 S N 0.720 116.377 115.700 -0.072 0.000 2.382 267 S HA -0.158 4.159 4.470 -0.255 0.000 0.228 267 S C 1.804 176.389 174.600 -0.024 0.000 1.027 267 S CA 1.156 59.340 58.200 -0.026 0.000 0.991 267 S CB -0.156 63.025 63.200 -0.031 0.000 0.823 267 S HN 0.424 nan 8.310 nan 0.000 0.469 268 K N 0.586 120.965 120.400 -0.036 0.000 2.439 268 K HA 0.101 4.268 4.320 -0.255 0.000 0.197 268 K C 1.517 178.110 176.600 -0.012 0.000 1.041 268 K CA 0.439 56.714 56.287 -0.020 0.000 0.970 268 K CB 0.069 32.558 32.500 -0.018 0.000 0.773 268 K HN 0.096 nan 8.250 nan 0.000 0.479 269 R N 0.764 121.255 120.500 -0.016 0.000 2.334 269 R HA 0.054 4.241 4.340 -0.255 0.000 0.220 269 R C 0.167 176.462 176.300 -0.008 0.000 0.917 269 R CA 0.026 56.121 56.100 -0.008 0.000 1.073 269 R CB -0.179 30.113 30.300 -0.013 0.000 1.056 269 R HN 0.232 nan 8.270 nan 0.000 0.506 270 N N 0.801 119.496 118.700 -0.008 0.000 2.776 270 N HA -0.182 4.406 4.740 -0.255 0.000 0.249 270 N C -0.992 174.516 175.510 -0.003 0.000 1.111 270 N CA 0.626 53.674 53.050 -0.004 0.000 0.711 270 N CB -1.016 37.469 38.487 -0.004 0.000 1.065 270 N HN 0.253 nan 8.380 nan 0.000 0.556 271 I N 1.217 121.786 120.570 -0.002 0.000 2.569 271 I HA 0.210 4.228 4.170 -0.255 0.000 0.296 271 I C 0.586 176.718 176.117 0.025 0.000 1.028 271 I CA -0.697 60.605 61.300 0.003 0.000 1.082 271 I CB 1.913 39.910 38.000 -0.006 0.000 1.264 271 I HN -0.036 nan 8.210 nan 0.000 0.429 272 Q N 3.888 123.703 119.800 0.025 0.000 2.340 272 Q HA 0.350 4.537 4.340 -0.255 0.000 0.249 272 Q C -1.205 174.852 176.000 0.096 0.000 0.957 272 Q CA -0.183 55.648 55.803 0.047 0.000 0.882 272 Q CB 1.694 30.440 28.738 0.013 0.000 1.235 272 Q HN 0.410 nan 8.270 nan 0.000 0.439 273 F N 0.819 120.738 119.950 -0.052 0.000 2.469 273 F HA 0.507 4.877 4.527 -0.260 0.000 0.332 273 F C -0.512 175.263 175.800 -0.041 0.000 1.103 273 F CA -0.403 57.562 58.000 -0.059 0.000 0.979 273 F CB 1.819 40.778 39.000 -0.070 0.000 1.137 273 F HN 0.434 nan 8.300 nan 0.000 0.463 274 S N 4.897 120.047 115.700 -0.916 0.000 2.570 274 S HA 0.793 5.110 4.470 -0.255 0.000 0.286 274 S C -1.632 172.411 174.600 -0.927 0.000 1.099 274 S CA -0.471 57.365 58.200 -0.606 0.000 0.913 274 S CB 1.339 64.351 63.200 -0.313 0.000 1.085 274 S HN 0.991 nan 8.310 nan 0.000 0.480 275 c N 3.545 121.877 118.600 -0.446 0.000 2.880 275 c HA 0.770 5.187 4.570 -0.255 0.000 0.320 275 c C -1.761 172.284 174.090 -0.075 0.000 1.176 275 c CA -0.478 55.687 56.329 -0.272 0.000 1.390 275 c CB 1.038 43.491 42.510 -0.095 0.000 1.846 275 c HN 0.984 nan 8.230 nan 0.000 0.478 276 K N 3.752 124.151 120.400 -0.002 0.000 2.464 276 K HA 0.408 4.575 4.320 -0.255 0.000 0.253 276 K C -1.067 175.459 176.600 -0.123 0.000 0.933 276 K CA -0.604 55.651 56.287 -0.053 0.000 0.801 276 K CB 1.813 34.267 32.500 -0.077 0.000 1.271 276 K HN 0.686 nan 8.250 nan 0.000 0.430 277 N N 2.383 120.939 118.700 -0.240 0.000 2.499 277 N HA 0.286 4.873 4.740 -0.255 0.000 0.281 277 N C -0.493 174.677 175.510 -0.567 0.000 1.098 277 N CA 0.016 52.797 53.050 -0.448 0.000 0.979 277 N CB 1.025 38.899 38.487 -1.022 0.000 1.121 277 N HN 0.414 nan 8.380 nan 0.000 0.466 278 I N 3.629 123.916 120.570 -0.472 0.000 2.412 278 I HA 0.110 4.127 4.170 -0.255 0.000 0.279 278 I C 0.414 176.301 176.117 -0.384 0.000 1.063 278 I CA -0.515 60.506 61.300 -0.465 0.000 1.193 278 I CB 0.306 37.962 38.000 -0.573 0.000 1.370 278 I HN 0.491 nan 8.210 nan 0.000 0.479 279 Y N 3.848 123.919 120.300 -0.381 0.000 2.224 279 Y HA -0.154 4.245 4.550 -0.252 0.000 0.289 279 Y C 1.931 177.720 175.900 -0.184 0.000 1.146 279 Y CA 0.990 58.792 58.100 -0.497 0.000 1.182 279 Y CB -0.059 38.155 38.460 -0.410 0.000 0.983 279 Y HN 0.582 nan 8.280 nan 0.000 0.524 280 R N 0.187 120.711 120.500 0.040 0.000 2.487 280 R HA 0.362 4.549 4.340 -0.255 0.000 0.288 280 R C -2.606 173.733 176.300 0.065 0.000 1.394 280 R CA -1.640 54.492 56.100 0.053 0.000 1.155 280 R CB -0.513 nan 30.300 nan 0.000 1.156 280 R HN -0.021 nan 8.270 nan 0.000 0.553 281 P HA -0.165 nan 4.420 nan 0.000 0.218 281 P C 0.702 178.100 177.300 0.163 0.000 1.149 281 P CA 1.371 64.536 63.100 0.107 0.000 0.817 281 P CB 0.429 32.166 31.700 0.063 0.000 0.785 282 D N 0.601 121.056 120.400 0.093 0.000 2.117 282 D HA -0.218 4.269 4.640 -0.255 0.000 0.197 282 D C 1.815 178.152 176.300 0.062 0.000 0.987 282 D CA 1.419 55.459 54.000 0.067 0.000 0.829 282 D CB -0.774 40.050 40.800 0.040 0.000 0.961 282 D HN 0.220 nan 8.370 nan 0.000 0.460 283 K N -0.447 119.995 120.400 0.070 0.000 2.103 283 K HA -0.124 4.043 4.320 -0.255 0.000 0.204 283 K C 2.201 178.840 176.600 0.064 0.000 1.052 283 K CA 0.416 56.731 56.287 0.048 0.000 0.945 283 K CB -0.362 32.165 32.500 0.045 0.000 0.722 283 K HN 0.062 nan 8.250 nan 0.000 0.443 284 F N 1.912 121.830 119.950 -0.052 0.000 2.095 284 F HA -0.234 4.138 4.527 -0.259 0.000 0.298 284 F C 1.792 177.572 175.800 -0.032 0.000 1.104 284 F CA 1.395 59.346 58.000 -0.081 0.000 1.232 284 F CB -0.425 38.495 39.000 -0.134 0.000 0.987 284 F HN 0.000 nan 8.300 nan 0.000 0.475 285 L N 0.132 121.268 121.223 -0.144 0.000 2.083 285 L HA -0.218 3.969 4.340 -0.255 0.000 0.209 285 L C 2.414 179.169 176.870 -0.191 0.000 1.083 285 L CA 1.917 56.618 54.840 -0.232 0.000 0.752 285 L CB -0.711 41.336 42.059 -0.020 0.000 0.899 285 L HN 0.321 nan 8.230 nan 0.000 0.433 286 Q N -0.489 119.249 119.800 -0.104 0.000 2.124 286 Q HA -0.190 3.997 4.340 -0.255 0.000 0.202 286 Q C 2.303 178.237 176.000 -0.110 0.000 0.977 286 Q CA 2.120 57.873 55.803 -0.083 0.000 0.850 286 Q CB -0.571 28.142 28.738 -0.042 0.000 0.901 286 Q HN 0.527 nan 8.270 nan 0.000 0.429 287 c N -1.077 117.443 118.600 -0.135 0.000 2.425 287 c HA -0.057 4.360 4.570 -0.255 0.000 0.277 287 c C 2.563 176.553 174.090 -0.166 0.000 1.280 287 c CA 0.759 57.011 56.329 -0.128 0.000 1.744 287 c CB -0.940 41.510 42.510 -0.100 0.000 1.989 287 c HN 0.390 nan 8.230 nan 0.000 0.491 288 V N 0.956 120.705 119.914 -0.275 0.000 2.358 288 V HA -0.215 3.752 4.120 -0.255 0.000 0.246 288 V C 2.402 178.405 176.094 -0.152 0.000 1.047 288 V CA 1.817 63.976 62.300 -0.236 0.000 1.035 288 V CB -0.546 31.086 31.823 -0.320 0.000 0.658 288 V HN 0.582 nan 8.190 nan 0.000 0.452 289 K N 0.784 121.100 120.400 -0.140 0.000 2.097 289 K HA -0.053 4.115 4.320 -0.255 0.000 0.205 289 K C 1.217 177.772 176.600 -0.076 0.000 1.050 289 K CA 1.402 57.630 56.287 -0.099 0.000 0.938 289 K CB -0.355 32.095 32.500 -0.082 0.000 0.718 289 K HN 0.622 nan 8.250 nan 0.000 0.442 290 N N 1.296 119.952 118.700 -0.073 0.000 3.012 290 N HA 0.256 4.843 4.740 -0.255 0.000 0.270 290 N C -2.371 173.109 175.510 -0.050 0.000 1.469 290 N CA -1.118 51.901 53.050 -0.053 0.000 0.928 290 N CB 0.378 38.838 38.487 -0.045 0.000 1.219 290 N HN 0.021 nan 8.380 nan 0.000 0.492 291 P HA 0.467 nan 4.420 nan 0.000 0.268 291 P C 0.613 177.897 177.300 -0.026 0.000 1.204 291 P CA 1.398 64.477 63.100 -0.036 0.000 0.768 291 P CB -0.357 nan 31.700 nan 0.000 0.842 292 E N 0.047 120.235 120.200 -0.020 0.000 2.269 292 E HA -0.207 3.990 4.350 -0.255 0.000 0.223 292 E C 0.449 177.038 176.600 -0.019 0.000 1.244 292 E CA 1.712 58.102 56.400 -0.016 0.000 0.713 292 E CB -2.677 nan 29.700 nan 0.000 1.178 292 E HN 1.045 nan 8.360 nan 0.000 0.370 293 D N -0.976 119.410 120.400 -0.024 0.000 2.538 293 D HA 0.722 5.209 4.640 -0.255 0.000 0.234 293 D C 1.455 177.742 176.300 -0.022 0.000 1.191 293 D CA 1.360 55.344 54.000 -0.026 0.000 0.828 293 D CB -1.282 nan 40.800 nan 0.000 0.981 293 D HN 2.246 nan 8.370 nan 0.000 0.490 294 S N -1.842 113.848 115.700 -0.017 0.000 3.380 294 S HA 0.170 4.487 4.470 -0.255 0.000 0.300 294 S C 1.259 175.851 174.600 -0.015 0.000 1.255 294 S CA 1.787 59.978 58.200 -0.015 0.000 0.963 294 S CB -2.234 nan 63.200 nan 0.000 1.106 294 S HN 2.107 nan 8.310 nan 0.000 0.629 295 S N -2.327 113.364 115.700 -0.016 0.000 4.264 295 S HA 0.479 4.796 4.470 -0.255 0.000 0.079 295 S C 0.127 174.719 174.600 -0.014 0.000 0.855 295 S CA 0.538 58.729 58.200 -0.014 0.000 0.881 295 S CB -0.536 nan 63.200 nan 0.000 0.809 295 S HN 1.774 nan 8.310 nan 0.000 0.753 296 c N 0.000 118.590 118.600 -0.016 0.000 2.653 296 c HA 0.000 4.417 4.570 -0.255 0.000 0.325 296 c CA 0.000 56.316 56.329 -0.021 0.000 1.963 296 c CB 0.000 42.488 42.510 -0.037 0.000 2.134 296 c HN 0.000 nan 8.230 nan 0.000 0.568