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 2hct_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 VGVHNLQPEK 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 0.000 176.262 176.300 -0.063 0.000 0.893 45 R CA 0.000 55.968 56.100 -0.220 0.000 0.921 45 R CB 0.000 30.011 30.300 -0.482 0.000 0.687 46 W N 1.893 123.193 121.300 0.001 0.000 3.278 46 W HA 0.237 4.777 4.660 -0.200 0.000 0.308 46 W C 0.399 176.917 176.519 -0.001 0.000 1.253 46 W CA -0.434 56.912 57.345 0.003 0.000 1.759 46 W CB 0.379 29.840 29.460 0.001 0.000 1.093 46 W HN 0.217 nan 8.180 nan 0.000 0.648 47 R N 0.996 121.261 120.500 -0.392 0.000 2.514 47 R HA 0.370 4.589 4.340 -0.201 0.000 0.296 47 R C -0.385 175.768 176.300 -0.244 0.000 1.012 47 R CA -0.695 55.263 56.100 -0.236 0.000 0.897 47 R CB 1.365 31.538 30.300 -0.212 0.000 1.184 47 R HN -0.123 nan 8.270 nan 0.000 0.440 48 Q N 1.251 120.968 119.800 -0.138 0.000 2.222 48 Q HA 0.255 4.475 4.340 -0.201 0.000 0.211 48 Q C 0.694 176.579 176.000 -0.192 0.000 1.013 48 Q CA -0.369 55.354 55.803 -0.134 0.000 0.993 48 Q CB 1.125 29.836 28.738 -0.045 0.000 1.151 48 Q HN 0.671 nan 8.270 nan 0.000 0.544 49 T N -0.566 113.824 114.554 -0.273 0.000 2.851 49 T HA 0.004 4.234 4.350 -0.201 0.000 0.262 49 T C 0.026 174.369 174.700 -0.595 0.000 1.043 49 T CA 0.936 62.702 62.100 -0.557 0.000 1.140 49 T CB 0.013 68.391 68.868 -0.817 0.000 0.872 49 T HN 0.404 nan 8.240 nan 0.000 0.446 50 W N -0.315 120.965 121.300 -0.034 0.000 2.804 50 W HA 0.505 5.049 4.660 -0.193 0.000 0.352 50 W C 1.228 177.735 176.519 -0.019 0.000 1.153 50 W CA -0.923 56.406 57.345 -0.026 0.000 1.119 50 W CB 1.014 30.454 29.460 -0.032 0.000 1.448 50 W HN -0.298 nan 8.180 nan 0.000 0.600 51 S N -0.043 115.819 115.700 0.270 0.000 2.524 51 S HA 0.157 4.506 4.470 -0.201 0.000 0.216 51 S C 0.599 175.267 174.600 0.113 0.000 0.987 51 S CA 0.026 58.313 58.200 0.144 0.000 0.909 51 S CB -0.090 63.181 63.200 0.119 0.000 0.781 51 S HN 0.532 nan 8.310 nan 0.000 0.521 52 G N 3.002 111.874 108.800 0.119 0.000 2.451 52 G HA2 0.489 4.329 3.960 -0.201 0.000 0.303 52 G HA3 0.489 4.329 3.960 -0.201 0.000 0.303 52 G C -2.867 172.069 174.900 0.060 0.000 1.166 52 G CA -1.572 43.566 45.100 0.062 0.000 0.884 52 G HN 0.022 nan 8.290 nan 0.000 0.514 53 P HA 0.080 nan 4.420 nan 0.000 0.266 53 P C 0.752 178.067 177.300 0.026 0.000 1.193 53 P CA 0.103 63.227 63.100 0.040 0.000 0.770 53 P CB 0.703 32.424 31.700 0.034 0.000 0.836 54 G N 1.890 110.721 108.800 0.051 0.000 2.588 54 G HA2 0.235 4.074 3.960 -0.201 0.000 0.278 54 G HA3 0.235 4.074 3.960 -0.201 0.000 0.278 54 G C -0.401 174.504 174.900 0.009 0.000 1.307 54 G CA -0.360 44.765 45.100 0.042 0.000 1.016 54 G HN 0.435 nan 8.290 nan 0.000 0.503 55 T N 0.981 115.500 114.554 -0.057 0.000 2.928 55 T HA 0.247 4.476 4.350 -0.201 0.000 0.305 55 T C 0.773 175.547 174.700 0.123 0.000 1.035 55 T CA 0.263 62.277 62.100 -0.142 0.000 1.145 55 T CB 0.331 68.930 68.868 -0.448 0.000 0.963 55 T HN 0.487 nan 8.240 nan 0.000 0.545 56 T N 4.611 119.238 114.554 0.122 0.000 2.908 56 T HA 0.076 4.305 4.350 -0.201 0.000 0.301 56 T C 0.808 175.730 174.700 0.369 0.000 1.019 56 T CA -0.288 61.956 62.100 0.240 0.000 1.152 56 T CB 0.059 69.087 68.868 0.266 0.000 0.966 56 T HN 0.598 nan 8.240 nan 0.000 0.540 57 K N 3.008 123.564 120.400 0.261 0.000 2.485 57 K HA 0.086 4.285 4.320 -0.201 0.000 0.277 57 K C 0.214 176.906 176.600 0.154 0.000 0.990 57 K CA -0.380 56.002 56.287 0.158 0.000 0.994 57 K CB 0.366 32.875 32.500 0.015 0.000 0.906 57 K HN 0.593 nan 8.250 nan 0.000 0.488 58 R N 0.685 121.240 120.500 0.090 0.000 3.525 58 R HA -0.232 3.987 4.340 -0.201 0.000 0.276 58 R C 0.491 176.850 176.300 0.098 0.000 1.116 58 R CA 0.644 56.781 56.100 0.062 0.000 0.745 58 R CB -2.112 28.177 30.300 -0.018 0.000 1.185 58 R HN 0.775 nan 8.270 nan 0.000 0.454 59 F N 1.747 121.763 119.950 0.109 0.000 2.063 59 F HA -0.146 4.254 4.527 -0.211 0.000 0.298 59 F C -0.581 175.045 175.800 -0.290 0.000 1.109 59 F CA 1.964 59.957 58.000 -0.011 0.000 1.212 59 F CB -0.892 38.172 39.000 0.107 0.000 0.973 59 F HN 0.038 nan 8.300 nan 0.000 0.480 60 P HA -0.192 nan 4.420 nan 0.000 0.214 60 P C 1.316 178.001 177.300 -1.025 0.000 1.163 60 P CA 2.429 64.803 63.100 -1.209 0.000 0.889 60 P CB -0.067 31.299 31.700 -0.557 0.000 0.790 61 E N -1.352 118.531 120.200 -0.528 0.000 2.106 61 E HA -0.101 4.128 4.350 -0.201 0.000 0.192 61 E C 1.990 178.383 176.600 -0.345 0.000 0.984 61 E CA 1.484 57.659 56.400 -0.375 0.000 0.806 61 E CB -1.139 28.436 29.700 -0.209 0.000 0.750 61 E HN 0.218 nan 8.360 nan 0.000 0.458 62 T N 0.376 114.732 114.554 -0.331 0.000 2.708 62 T HA -0.129 4.101 4.350 -0.201 0.000 0.266 62 T C 2.058 176.547 174.700 -0.352 0.000 1.037 62 T CA 1.233 63.173 62.100 -0.267 0.000 1.146 62 T CB -0.347 68.412 68.868 -0.181 0.000 0.865 62 T HN -0.035 nan 8.240 nan 0.000 0.435 63 V N 1.389 120.939 119.914 -0.606 0.000 2.287 63 V HA -0.134 3.865 4.120 -0.201 0.000 0.248 63 V C 2.438 178.321 176.094 -0.353 0.000 1.053 63 V CA 1.428 63.382 62.300 -0.576 0.000 1.027 63 V CB -0.695 30.573 31.823 -0.925 0.000 0.646 63 V HN 0.292 nan 8.190 nan 0.000 0.447 64 L N 0.443 121.396 121.223 -0.450 0.000 2.012 64 L HA -0.138 4.082 4.340 -0.201 0.000 0.210 64 L C 2.480 179.267 176.870 -0.138 0.000 1.073 64 L CA 2.364 57.040 54.840 -0.274 0.000 0.748 64 L CB -0.810 41.026 42.059 -0.372 0.000 0.891 64 L HN 0.256 nan 8.230 nan 0.000 0.431 65 A N -0.807 121.926 122.820 -0.145 0.000 1.933 65 A HA -0.211 3.989 4.320 -0.201 0.000 0.218 65 A C 2.401 179.998 177.584 0.022 0.000 1.175 65 A CA 1.661 53.663 52.037 -0.059 0.000 0.628 65 A CB -0.533 18.427 19.000 -0.067 0.000 0.814 65 A HN 0.458 nan 8.150 nan 0.000 0.444 66 R N -1.246 119.263 120.500 0.016 0.000 2.081 66 R HA -0.165 4.054 4.340 -0.201 0.000 0.235 66 R C 2.372 178.850 176.300 0.298 0.000 1.131 66 R CA 1.445 57.653 56.100 0.181 0.000 0.960 66 R CB -0.890 29.421 30.300 0.018 0.000 0.856 66 R HN 0.667 nan 8.270 nan 0.000 0.436 67 c N 0.344 119.029 118.600 0.142 0.000 2.436 67 c HA -0.088 4.361 4.570 -0.201 0.000 0.277 67 c C 2.659 176.831 174.090 0.137 0.000 1.241 67 c CA 0.737 57.149 56.329 0.138 0.000 1.721 67 c CB -0.782 41.773 42.510 0.074 0.000 2.043 67 c HN 0.291 nan 8.230 nan 0.000 0.472 68 V N 1.500 121.465 119.914 0.084 0.000 2.231 68 V HA -0.292 3.707 4.120 -0.201 0.000 0.248 68 V C 2.520 178.668 176.094 0.089 0.000 1.054 68 V CA 2.648 64.988 62.300 0.067 0.000 1.015 68 V CB -0.969 30.872 31.823 0.030 0.000 0.638 68 V HN 0.664 nan 8.190 nan 0.000 0.444 69 K N -0.876 119.595 120.400 0.117 0.000 2.044 69 K HA -0.273 3.926 4.320 -0.201 0.000 0.210 69 K C 2.194 178.835 176.600 0.069 0.000 1.049 69 K CA 2.207 58.559 56.287 0.108 0.000 0.927 69 K CB -0.528 32.079 32.500 0.177 0.000 0.713 69 K HN 0.524 nan 8.250 nan 0.000 0.443 70 Y N 1.312 121.607 120.300 -0.009 0.000 2.145 70 Y HA -0.246 4.186 4.550 -0.197 0.000 0.286 70 Y C 2.401 178.324 175.900 0.038 0.000 1.145 70 Y CA 2.480 60.518 58.100 -0.104 0.000 1.148 70 Y CB -0.430 37.907 38.460 -0.205 0.000 0.981 70 Y HN 0.367 nan 8.280 nan 0.000 0.507 71 T N -2.723 111.960 114.554 0.215 0.000 2.995 71 T HA -0.111 4.118 4.350 -0.201 0.000 0.269 71 T C 1.513 176.238 174.700 0.042 0.000 1.091 71 T CA 1.419 63.603 62.100 0.140 0.000 1.128 71 T CB -0.298 68.629 68.868 0.098 0.000 0.891 71 T HN 0.440 nan 8.240 nan 0.000 0.492 72 E N 0.424 120.630 120.200 0.010 0.000 2.107 72 E HA 0.004 4.234 4.350 -0.201 0.000 0.191 72 E C 1.901 178.446 176.600 -0.091 0.000 0.982 72 E CA 0.690 57.073 56.400 -0.028 0.000 0.809 72 E CB -0.015 29.671 29.700 -0.023 0.000 0.756 72 E HN 0.378 nan 8.360 nan 0.000 0.459 73 I N 0.361 120.829 120.570 -0.169 0.000 2.333 73 I HA -0.082 3.967 4.170 -0.201 0.000 0.246 73 I C 0.535 176.376 176.117 -0.460 0.000 1.106 73 I CA 1.152 62.245 61.300 -0.345 0.000 1.411 73 I CB -0.839 36.875 38.000 -0.477 0.000 1.082 73 I HN 0.026 nan 8.210 nan 0.000 0.420 74 H N 2.223 121.112 119.070 -0.303 0.000 2.690 74 H HA 0.186 4.625 4.556 -0.194 0.000 0.289 74 H C -1.446 173.840 175.328 -0.069 0.000 1.089 74 H CA -1.585 54.325 56.048 -0.229 0.000 1.299 74 H CB 0.739 30.263 29.762 -0.396 0.000 1.405 74 H HN 0.013 nan 8.280 nan 0.000 0.463 75 P HA -0.199 nan 4.420 nan 0.000 0.219 75 P C 1.273 178.636 177.300 0.105 0.000 1.150 75 P CA 1.045 64.177 63.100 0.052 0.000 0.814 75 P CB 0.557 32.273 31.700 0.027 0.000 0.787 76 E N -0.018 120.264 120.200 0.137 0.000 2.204 76 E HA -0.140 4.089 4.350 -0.201 0.000 0.195 76 E C 1.188 177.918 176.600 0.217 0.000 0.990 76 E CA 1.124 57.622 56.400 0.163 0.000 0.821 76 E CB -0.699 29.095 29.700 0.156 0.000 0.750 76 E HN 0.188 nan 8.360 nan 0.000 0.477 77 M N 0.799 120.515 119.600 0.192 0.000 2.571 77 M HA 0.222 4.582 4.480 -0.201 0.000 0.235 77 M C 1.471 177.780 176.300 0.015 0.000 1.216 77 M CA 0.057 55.425 55.300 0.114 0.000 0.979 77 M CB -0.333 32.389 32.600 0.204 0.000 1.616 77 M HN 0.045 nan 8.290 nan 0.000 0.469 78 R N 0.211 120.767 120.500 0.093 0.000 2.148 78 R HA -0.122 4.098 4.340 -0.201 0.000 0.227 78 R C 2.163 178.495 176.300 0.052 0.000 1.103 78 R CA 1.181 57.322 56.100 0.068 0.000 0.983 78 R CB -0.162 30.192 30.300 0.090 0.000 0.874 78 R HN 0.571 nan 8.270 nan 0.000 0.451 79 H N -1.155 117.949 119.070 0.057 0.000 2.495 79 H HA 0.050 4.485 4.556 -0.201 0.000 0.287 79 H C 0.393 175.753 175.328 0.052 0.000 1.033 79 H CA 0.223 56.300 56.048 0.047 0.000 1.307 79 H CB -0.545 29.242 29.762 0.042 0.000 1.401 79 H HN -0.116 nan 8.280 nan 0.000 0.555 80 V N 3.660 123.295 119.914 -0.465 0.000 2.493 80 V HA -0.098 3.901 4.120 -0.201 0.000 0.292 80 V C 0.546 176.598 176.094 -0.070 0.000 1.016 80 V CA 0.211 62.334 62.300 -0.296 0.000 1.097 80 V CB 0.652 32.306 31.823 -0.282 0.000 0.947 80 V HN 0.360 nan 8.190 nan 0.000 0.479 81 D N 4.214 124.608 120.400 -0.010 0.000 2.325 81 D HA 0.094 4.613 4.640 -0.201 0.000 0.251 81 D C 0.788 177.112 176.300 0.039 0.000 1.196 81 D CA -0.174 53.842 54.000 0.026 0.000 0.866 81 D CB 1.406 42.232 40.800 0.043 0.000 1.101 81 D HN 0.615 nan 8.370 nan 0.000 0.476 82 c N 3.037 121.665 118.600 0.046 0.000 2.464 82 c HA -0.082 4.367 4.570 -0.201 0.000 0.278 82 c C 2.352 176.508 174.090 0.110 0.000 1.375 82 c CA 0.214 56.584 56.329 0.067 0.000 1.761 82 c CB -0.504 42.035 42.510 0.050 0.000 1.944 82 c HN 0.694 nan 8.230 nan 0.000 0.509 83 Q N 1.774 121.633 119.800 0.099 0.000 2.084 83 Q HA -0.123 4.096 4.340 -0.201 0.000 0.202 83 Q C 2.194 178.282 176.000 0.146 0.000 0.978 83 Q CA 2.349 58.236 55.803 0.141 0.000 0.844 83 Q CB -0.353 28.443 28.738 0.098 0.000 0.898 83 Q HN 0.633 nan 8.270 nan 0.000 0.426 84 S N -0.718 115.038 115.700 0.093 0.000 2.382 84 S HA -0.123 4.226 4.470 -0.201 0.000 0.228 84 S C 1.979 176.628 174.600 0.081 0.000 1.027 84 S CA 1.208 59.449 58.200 0.068 0.000 0.991 84 S CB -0.496 62.735 63.200 0.052 0.000 0.823 84 S HN 0.247 nan 8.310 nan 0.000 0.469 85 V N 1.390 121.371 119.914 0.112 0.000 2.295 85 V HA -0.193 3.807 4.120 -0.201 0.000 0.246 85 V C 1.979 178.207 176.094 0.224 0.000 1.049 85 V CA 1.700 64.085 62.300 0.142 0.000 1.024 85 V CB -0.738 31.167 31.823 0.136 0.000 0.648 85 V HN 0.726 nan 8.190 nan 0.000 0.447 86 W N 1.108 122.430 121.300 0.037 0.000 2.338 86 W HA -0.225 4.310 4.660 -0.208 0.000 0.304 86 W C 2.168 178.711 176.519 0.041 0.000 1.212 86 W CA 1.887 59.237 57.345 0.008 0.000 1.264 86 W CB -0.193 29.230 29.460 -0.062 0.000 1.142 86 W HN 0.344 nan 8.180 nan 0.000 0.512 87 D N 0.635 120.956 120.400 -0.133 0.000 2.116 87 D HA -0.186 4.333 4.640 -0.201 0.000 0.193 87 D C 2.332 178.487 176.300 -0.241 0.000 0.998 87 D CA 2.301 56.151 54.000 -0.251 0.000 0.836 87 D CB -0.852 39.897 40.800 -0.084 0.000 0.951 87 D HN 0.200 nan 8.370 nan 0.000 0.449 88 A N -0.048 122.715 122.820 -0.095 0.000 1.969 88 A HA -0.132 4.067 4.320 -0.201 0.000 0.218 88 A C 2.041 179.612 177.584 -0.021 0.000 1.169 88 A CA 0.675 52.680 52.037 -0.054 0.000 0.635 88 A CB -0.716 18.284 19.000 0.000 0.000 0.810 88 A HN 0.166 nan 8.150 nan 0.000 0.445 89 F N 0.750 120.603 119.950 -0.162 0.000 2.084 89 F HA -0.074 4.331 4.527 -0.204 0.000 0.296 89 F C 2.161 177.820 175.800 -0.235 0.000 1.111 89 F CA 1.676 59.625 58.000 -0.085 0.000 1.224 89 F CB -0.444 38.521 39.000 -0.058 0.000 0.991 89 F HN 0.114 nan 8.300 nan 0.000 0.471 90 K N -0.253 119.869 120.400 -0.463 0.000 2.034 90 K HA -0.218 3.982 4.320 -0.201 0.000 0.214 90 K C 2.268 178.516 176.600 -0.588 0.000 1.051 90 K CA 1.585 57.381 56.287 -0.819 0.000 0.931 90 K CB -1.149 30.745 32.500 -1.010 0.000 0.715 90 K HN 0.448 nan 8.250 nan 0.000 0.446 91 G N 0.615 109.199 108.800 -0.361 0.000 2.462 91 G HA2 -0.273 3.566 3.960 -0.201 0.000 0.220 91 G HA3 -0.273 3.566 3.960 -0.201 0.000 0.220 91 G C 1.516 176.287 174.900 -0.214 0.000 1.121 91 G CA 1.079 46.028 45.100 -0.252 0.000 0.758 91 G HN 0.409 nan 8.290 nan 0.000 0.559 92 A N 0.419 123.125 122.820 -0.190 0.000 1.969 92 A HA 0.197 4.396 4.320 -0.201 0.000 0.218 92 A C 1.955 179.465 177.584 -0.124 0.000 1.169 92 A CA 1.712 53.579 52.037 -0.283 0.000 0.635 92 A CB -0.317 18.256 19.000 -0.711 0.000 0.810 92 A HN 0.930 nan 8.150 nan 0.000 0.445 93 F N -3.187 116.711 119.950 -0.087 0.000 2.876 93 F HA 0.491 4.900 4.527 -0.196 0.000 0.344 93 F C 0.031 175.850 175.800 0.031 0.000 1.029 93 F CA -1.215 56.793 58.000 0.015 0.000 1.154 93 F CB 0.263 39.375 39.000 0.186 0.000 1.040 93 F HN -0.171 nan 8.300 nan 0.000 0.576 94 I N 2.539 122.746 120.570 -0.605 0.000 2.588 94 I HA 0.070 4.120 4.170 -0.201 0.000 0.283 94 I C 1.092 177.118 176.117 -0.152 0.000 1.119 94 I CA 0.466 61.528 61.300 -0.396 0.000 1.419 94 I CB 0.487 38.198 38.000 -0.482 0.000 1.394 94 I HN 0.487 nan 8.210 nan 0.000 0.562 95 S N 3.069 118.728 115.700 -0.068 0.000 3.380 95 S HA -0.198 4.151 4.470 -0.201 0.000 0.300 95 S C 0.215 174.839 174.600 0.040 0.000 1.255 95 S CA 0.986 59.155 58.200 -0.052 0.000 0.963 95 S CB -1.195 61.941 63.200 -0.106 0.000 1.106 95 S HN 0.683 nan 8.310 nan 0.000 0.629 96 K N 0.848 121.326 120.400 0.129 0.000 2.259 96 K HA 0.361 4.561 4.320 -0.201 0.000 0.249 96 K C -0.143 176.643 176.600 0.311 0.000 0.942 96 K CA -0.875 55.560 56.287 0.247 0.000 0.816 96 K CB 0.970 33.559 32.500 0.147 0.000 1.155 96 K HN 0.248 nan 8.250 nan 0.000 0.428 97 H N 4.797 124.037 119.070 0.283 0.000 2.929 97 H HA 0.024 4.459 4.556 -0.202 0.000 0.317 97 H C -1.771 173.605 175.328 0.080 0.000 1.031 97 H CA -1.144 55.008 56.048 0.173 0.000 1.466 97 H CB 1.057 30.809 29.762 -0.017 0.000 1.482 97 H HN 0.332 nan 8.280 nan 0.000 0.561 98 P HA -0.009 nan 4.420 nan 0.000 0.242 98 P C 0.551 177.768 177.300 -0.138 0.000 1.197 98 P CA 0.374 63.410 63.100 -0.108 0.000 0.765 98 P CB -0.072 31.456 31.700 -0.286 0.000 0.936 99 c N -0.814 117.877 118.600 0.152 0.000 2.974 99 c HA 0.266 4.716 4.570 -0.201 0.000 0.282 99 c C 1.103 175.222 174.090 0.048 0.000 1.292 99 c CA 0.077 56.436 56.329 0.049 0.000 1.710 99 c CB -1.296 41.243 42.510 0.049 0.000 2.036 99 c HN 0.159 nan 8.230 nan 0.000 0.629 100 D N 0.865 121.325 120.400 0.100 0.000 2.804 100 D HA 0.222 4.741 4.640 -0.201 0.000 0.308 100 D C -0.038 176.294 176.300 0.054 0.000 1.371 100 D CA 0.004 54.022 54.000 0.029 0.000 0.823 100 D CB -0.082 40.706 40.800 -0.020 0.000 1.126 100 D HN 0.100 nan 8.370 nan 0.000 0.467 101 I N 1.534 122.142 120.570 0.064 0.000 2.428 101 I HA 0.245 4.294 4.170 -0.201 0.000 0.289 101 I C 1.188 177.355 176.117 0.085 0.000 1.019 101 I CA -0.206 61.142 61.300 0.081 0.000 1.351 101 I CB 0.886 38.961 38.000 0.124 0.000 1.412 101 I HN 0.075 nan 8.210 nan 0.000 0.513 102 T N 1.455 116.053 114.554 0.073 0.000 2.930 102 T HA 0.404 4.633 4.350 -0.201 0.000 0.290 102 T C 0.798 175.574 174.700 0.128 0.000 1.052 102 T CA -0.716 61.433 62.100 0.082 0.000 1.017 102 T CB 2.085 70.980 68.868 0.046 0.000 1.137 102 T HN 0.572 nan 8.240 nan 0.000 0.511 103 E N 0.455 120.729 120.200 0.123 0.000 2.153 103 E HA -0.170 4.060 4.350 -0.201 0.000 0.194 103 E C 1.653 178.324 176.600 0.118 0.000 0.988 103 E CA 1.277 57.763 56.400 0.144 0.000 0.811 103 E CB -0.063 29.684 29.700 0.078 0.000 0.746 103 E HN 0.735 nan 8.360 nan 0.000 0.466 104 E N 1.126 121.365 120.200 0.065 0.000 2.160 104 E HA -0.179 4.051 4.350 -0.201 0.000 0.195 104 E C 1.650 178.261 176.600 0.018 0.000 0.991 104 E CA 1.057 57.478 56.400 0.036 0.000 0.810 104 E CB -0.054 29.657 29.700 0.019 0.000 0.742 104 E HN 0.187 nan 8.360 nan 0.000 0.466 105 D N -0.689 119.706 120.400 -0.010 0.000 2.221 105 D HA -0.155 4.364 4.640 -0.201 0.000 0.204 105 D C 0.922 177.111 176.300 -0.184 0.000 0.982 105 D CA 1.096 55.021 54.000 -0.125 0.000 0.857 105 D CB -0.009 40.663 40.800 -0.213 0.000 0.934 105 D HN 0.374 nan 8.370 nan 0.000 0.475 106 Y N 0.246 120.559 120.300 0.022 0.000 2.458 106 Y HA 0.068 4.515 4.550 -0.172 0.000 0.256 106 Y C 2.127 178.002 175.900 -0.042 0.000 1.159 106 Y CA -0.332 57.761 58.100 -0.011 0.000 1.261 106 Y CB 0.550 38.997 38.460 -0.022 0.000 1.119 106 Y HN -0.216 nan 8.280 nan 0.000 0.524 107 Q N 0.324 120.177 119.800 0.088 0.000 2.084 107 Q HA -0.104 4.115 4.340 -0.201 0.000 0.202 107 Q C -0.682 175.335 176.000 0.028 0.000 0.978 107 Q CA 1.330 57.160 55.803 0.044 0.000 0.844 107 Q CB -1.671 27.083 28.738 0.027 0.000 0.898 107 Q HN 0.390 nan 8.270 nan 0.000 0.426 108 P HA -0.153 nan 4.420 nan 0.000 0.215 108 P C 1.567 178.879 177.300 0.019 0.000 1.153 108 P CA 0.844 63.950 63.100 0.010 0.000 0.853 108 P CB -0.090 31.605 31.700 -0.008 0.000 0.788 109 L N -1.577 119.664 121.223 0.031 0.000 2.056 109 L HA -0.112 4.108 4.340 -0.201 0.000 0.207 109 L C 2.127 179.001 176.870 0.007 0.000 1.078 109 L CA 2.010 56.865 54.840 0.026 0.000 0.749 109 L CB -1.200 40.874 42.059 0.025 0.000 0.901 109 L HN -0.120 nan 8.230 nan 0.000 0.433 110 M N -0.673 118.928 119.600 0.002 0.000 2.149 110 M HA -0.230 4.129 4.480 -0.201 0.000 0.261 110 M C 2.208 178.508 176.300 0.001 0.000 1.064 110 M CA 1.612 56.898 55.300 -0.023 0.000 1.102 110 M CB -1.063 31.523 32.600 -0.025 0.000 1.369 110 M HN 0.284 nan 8.290 nan 0.000 0.408 111 K N 0.349 120.758 120.400 0.015 0.000 2.001 111 K HA -0.054 4.145 4.320 -0.201 0.000 0.208 111 K C 2.045 178.670 176.600 0.041 0.000 1.048 111 K CA 1.052 57.354 56.287 0.026 0.000 0.932 111 K CB -0.273 32.242 32.500 0.025 0.000 0.715 111 K HN 0.279 nan 8.250 nan 0.000 0.437 112 L N -0.116 121.131 121.223 0.040 0.000 2.191 112 L HA -0.092 4.127 4.340 -0.201 0.000 0.212 112 L C 2.065 178.962 176.870 0.044 0.000 1.103 112 L CA 1.041 55.912 54.840 0.052 0.000 0.769 112 L CB -0.371 41.715 42.059 0.045 0.000 0.908 112 L HN 0.319 nan 8.230 nan 0.000 0.438 113 G N -1.186 107.629 108.800 0.024 0.000 3.284 113 G HA2 0.002 3.841 3.960 -0.201 0.000 0.236 113 G HA3 0.002 3.841 3.960 -0.201 0.000 0.236 113 G C 0.509 175.422 174.900 0.021 0.000 1.158 113 G CA -0.204 44.898 45.100 0.004 0.000 0.774 113 G HN 0.103 nan 8.290 nan 0.000 0.545 114 T N 1.077 115.659 114.554 0.047 0.000 2.800 114 T HA 0.135 4.364 4.350 -0.201 0.000 0.283 114 T C -0.088 174.661 174.700 0.083 0.000 0.999 114 T CA 1.000 63.135 62.100 0.059 0.000 1.176 114 T CB 0.505 69.412 68.868 0.066 0.000 0.973 114 T HN 0.424 nan 8.240 nan 0.000 0.519 115 Q N 2.457 122.301 119.800 0.074 0.000 2.268 115 Q HA 0.273 4.492 4.340 -0.201 0.000 0.266 115 Q C -1.158 174.886 176.000 0.073 0.000 1.006 115 Q CA -0.649 55.208 55.803 0.090 0.000 0.824 115 Q CB 1.444 30.238 28.738 0.093 0.000 1.306 115 Q HN 0.595 nan 8.270 nan 0.000 0.424 116 T N 2.499 117.086 114.554 0.056 0.000 2.761 116 T HA 0.387 4.616 4.350 -0.201 0.000 0.296 116 T C 0.013 174.697 174.700 -0.026 0.000 0.934 116 T CA -0.483 61.625 62.100 0.014 0.000 1.091 116 T CB 0.526 69.395 68.868 0.003 0.000 0.896 116 T HN 0.414 nan 8.240 nan 0.000 0.515 117 V N 1.479 121.353 119.914 -0.067 0.000 2.628 117 V HA 0.649 4.648 4.120 -0.201 0.000 0.306 117 V C -2.866 173.082 176.094 -0.244 0.000 1.045 117 V CA -3.113 59.057 62.300 -0.217 0.000 0.905 117 V CB 1.177 32.947 31.823 -0.087 0.000 0.997 117 V HN 0.501 nan 8.190 nan 0.000 0.436 118 P HA 0.139 nan 4.420 nan 0.000 0.256 118 P C 1.074 178.281 177.300 -0.155 0.000 1.189 118 P CA 0.129 63.102 63.100 -0.213 0.000 0.808 118 P CB 0.078 31.646 31.700 -0.219 0.000 0.793 119 c N 1.636 120.168 118.600 -0.113 0.000 2.432 119 c HA -0.069 4.380 4.570 -0.201 0.000 0.280 119 c C 1.704 175.746 174.090 -0.080 0.000 1.353 119 c CA 0.535 56.796 56.329 -0.113 0.000 1.766 119 c CB -1.384 41.072 42.510 -0.090 0.000 1.924 119 c HN 0.526 nan 8.230 nan 0.000 0.509 120 N N 0.875 119.550 118.700 -0.041 0.000 2.398 120 N HA -0.007 4.612 4.740 -0.201 0.000 0.188 120 N C 0.738 176.278 175.510 0.051 0.000 1.122 120 N CA 0.367 53.418 53.050 0.001 0.000 0.866 120 N CB -0.544 37.951 38.487 0.014 0.000 0.970 120 N HN 0.655 nan 8.380 nan 0.000 0.462 121 K N 0.450 120.878 120.400 0.046 0.000 2.564 121 K HA 0.357 4.556 4.320 -0.201 0.000 0.205 121 K C -0.289 176.424 176.600 0.188 0.000 1.053 121 K CA -0.274 56.092 56.287 0.132 0.000 1.072 121 K CB 0.878 33.459 32.500 0.136 0.000 0.822 121 K HN 0.107 nan 8.250 nan 0.000 0.497 122 I N 2.171 122.804 120.570 0.105 0.000 2.416 122 I HA 0.078 4.127 4.170 -0.201 0.000 0.288 122 I C -0.550 175.677 176.117 0.183 0.000 1.051 122 I CA -0.730 60.632 61.300 0.103 0.000 1.375 122 I CB 0.744 38.621 38.000 -0.204 0.000 1.407 122 I HN -0.036 nan 8.210 nan 0.000 0.516 123 L N 8.658 130.069 121.223 0.313 0.000 2.294 123 L HA 0.499 4.719 4.340 -0.201 0.000 0.283 123 L C -0.595 176.488 176.870 0.356 0.000 1.015 123 L CA -0.095 54.911 54.840 0.277 0.000 0.831 123 L CB 0.756 43.018 42.059 0.340 0.000 1.217 123 L HN 0.415 nan 8.230 nan 0.000 0.420 124 L N 4.894 126.234 121.223 0.195 0.000 2.454 124 L HA 0.599 4.818 4.340 -0.201 0.000 0.256 124 L C -0.435 176.489 176.870 0.089 0.000 1.136 124 L CA -0.593 54.320 54.840 0.121 0.000 0.804 124 L CB 1.023 43.108 42.059 0.043 0.000 1.181 124 L HN 0.701 nan 8.230 nan 0.000 0.469 125 W N -0.355 120.902 121.300 -0.072 0.000 3.005 125 W HA 0.611 5.296 4.660 0.042 0.000 0.343 125 W C -1.695 174.742 176.519 -0.137 0.000 1.243 125 W CA -0.870 56.387 57.345 -0.146 0.000 1.186 125 W CB 1.514 30.932 29.460 -0.069 0.000 1.453 125 W HN 0.400 nan 8.180 nan 0.000 0.575 126 S N 1.068 116.920 115.700 0.254 0.000 2.677 126 S HA 0.519 4.868 4.470 -0.201 0.000 0.283 126 S C 0.292 175.078 174.600 0.310 0.000 1.159 126 S CA -0.128 58.175 58.200 0.171 0.000 1.001 126 S CB 1.152 64.393 63.200 0.068 0.000 1.032 126 S HN 0.653 nan 8.310 nan 0.000 0.487 127 R N 1.581 122.306 120.500 0.374 0.000 3.986 127 R HA -0.221 3.998 4.340 -0.201 0.000 0.379 127 R C 0.352 176.708 176.300 0.092 0.000 0.669 127 R CA 1.923 58.149 56.100 0.211 0.000 1.661 127 R CB -1.662 28.687 30.300 0.082 0.000 2.089 127 R HN 0.635 nan 8.270 nan 0.000 0.432 128 I N 1.807 122.419 120.570 0.070 0.000 2.781 128 I HA 0.148 4.197 4.170 -0.201 0.000 0.303 128 I C 1.452 177.298 176.117 -0.451 0.000 1.161 128 I CA 0.071 61.297 61.300 -0.122 0.000 1.341 128 I CB 0.001 37.977 38.000 -0.039 0.000 1.585 128 I HN 0.187 nan 8.210 nan 0.000 0.567 129 K N 1.043 120.962 120.400 -0.801 0.000 2.020 129 K HA -0.229 3.971 4.320 -0.201 0.000 0.212 129 K C 1.288 177.279 176.600 -1.015 0.000 1.050 129 K CA 2.344 57.759 56.287 -1.454 0.000 0.929 129 K CB 0.084 31.942 32.500 -1.070 0.000 0.714 129 K HN 0.439 nan 8.250 nan 0.000 0.443 130 D N 0.616 120.691 120.400 -0.541 0.000 2.097 130 D HA -0.167 4.353 4.640 -0.201 0.000 0.195 130 D C 1.839 178.029 176.300 -0.184 0.000 0.989 130 D CA 0.761 54.571 54.000 -0.316 0.000 0.827 130 D CB -0.151 40.549 40.800 -0.167 0.000 0.966 130 D HN 0.193 nan 8.370 nan 0.000 0.456 131 L N 0.422 121.563 121.223 -0.137 0.000 2.046 131 L HA -0.181 4.039 4.340 -0.201 0.000 0.208 131 L C 2.179 179.098 176.870 0.082 0.000 1.077 131 L CA 1.308 56.155 54.840 0.012 0.000 0.747 131 L CB -0.344 41.730 42.059 0.025 0.000 0.896 131 L HN -0.014 nan 8.230 nan 0.000 0.432 132 A N -0.548 122.223 122.820 -0.082 0.000 1.873 132 A HA -0.294 3.905 4.320 -0.201 0.000 0.218 132 A C 1.912 179.636 177.584 0.233 0.000 1.193 132 A CA 2.034 54.096 52.037 0.042 0.000 0.629 132 A CB -1.077 17.758 19.000 -0.275 0.000 0.826 132 A HN 0.652 nan 8.150 nan 0.000 0.447 133 H N -1.075 117.979 119.070 -0.027 0.000 2.363 133 H HA -0.077 4.338 4.556 -0.236 0.000 0.301 133 H C 2.431 177.788 175.328 0.049 0.000 1.074 133 H CA 1.051 57.109 56.048 0.017 0.000 1.354 133 H CB -0.023 29.721 29.762 -0.030 0.000 1.397 133 H HN 0.614 nan 8.280 nan 0.000 0.516 134 Q N 0.394 120.300 119.800 0.178 0.000 2.096 134 Q HA -0.183 4.036 4.340 -0.201 0.000 0.204 134 Q C 2.060 178.155 176.000 0.158 0.000 0.982 134 Q CA 1.561 57.442 55.803 0.130 0.000 0.850 134 Q CB -0.231 28.570 28.738 0.104 0.000 0.901 134 Q HN 0.444 nan 8.270 nan 0.000 0.422 135 F N 1.888 121.900 119.950 0.103 0.000 2.043 135 F HA -0.293 4.107 4.527 -0.211 0.000 0.297 135 F C 2.612 178.471 175.800 0.097 0.000 1.121 135 F CA 1.992 60.069 58.000 0.128 0.000 1.199 135 F CB -0.395 38.777 39.000 0.288 0.000 0.968 135 F HN 0.125 nan 8.300 nan 0.000 0.478 136 T N -1.876 112.630 114.554 -0.081 0.000 2.881 136 T HA -0.185 4.044 4.350 -0.201 0.000 0.270 136 T C 1.699 176.279 174.700 -0.199 0.000 1.068 136 T CA 1.118 63.081 62.100 -0.227 0.000 1.131 136 T CB -0.453 68.393 68.868 -0.037 0.000 0.871 136 T HN 0.375 nan 8.240 nan 0.000 0.479 137 Q N 0.588 120.327 119.800 -0.102 0.000 2.224 137 Q HA 0.031 4.251 4.340 -0.201 0.000 0.203 137 Q C 2.525 178.458 176.000 -0.112 0.000 0.970 137 Q CA 0.966 56.717 55.803 -0.086 0.000 0.865 137 Q CB -0.317 28.406 28.738 -0.026 0.000 0.922 137 Q HN 0.589 nan 8.270 nan 0.000 0.445 138 V N -0.111 119.714 119.914 -0.148 0.000 2.403 138 V HA -0.077 3.922 4.120 -0.201 0.000 0.239 138 V C 1.289 177.251 176.094 -0.219 0.000 1.041 138 V CA 0.659 62.866 62.300 -0.155 0.000 1.051 138 V CB -0.284 31.455 31.823 -0.140 0.000 0.704 138 V HN 0.166 nan 8.190 nan 0.000 0.472 139 Q N 1.333 120.893 119.800 -0.400 0.000 3.223 139 Q HA 0.074 4.293 4.340 -0.201 0.000 0.299 139 Q C 1.303 177.118 176.000 -0.307 0.000 1.385 139 Q CA 0.225 55.764 55.803 -0.441 0.000 0.942 139 Q CB -0.775 27.391 28.738 -0.952 0.000 1.748 139 Q HN 0.368 nan 8.270 nan 0.000 0.523 140 R N 0.775 121.166 120.500 -0.182 0.000 2.395 140 R HA -0.140 4.079 4.340 -0.201 0.000 0.202 140 R C -0.038 176.239 176.300 -0.037 0.000 1.088 140 R CA 0.780 56.798 56.100 -0.138 0.000 1.090 140 R CB 0.302 30.541 30.300 -0.102 0.000 0.876 140 R HN 0.505 nan 8.270 nan 0.000 0.477 141 D N -0.152 120.246 120.400 -0.004 0.000 2.154 141 D HA 0.017 4.536 4.640 -0.201 0.000 0.211 141 D C 0.626 177.094 176.300 0.281 0.000 0.977 141 D CA 0.846 54.927 54.000 0.134 0.000 0.869 141 D CB 0.170 41.015 40.800 0.075 0.000 1.022 141 D HN 0.077 nan 8.370 nan 0.000 0.461 142 M N 0.293 119.997 119.600 0.173 0.000 2.245 142 M HA 0.142 4.501 4.480 -0.201 0.000 0.330 142 M C -0.689 175.831 176.300 0.367 0.000 1.098 142 M CA 0.546 56.033 55.300 0.312 0.000 1.172 142 M CB 0.592 33.389 32.600 0.328 0.000 1.467 142 M HN -0.050 nan 8.290 nan 0.000 0.454 143 F N 0.386 120.472 119.950 0.226 0.000 2.493 143 F HA 0.319 4.717 4.527 -0.216 0.000 0.329 143 F C 0.673 176.730 175.800 0.427 0.000 1.126 143 F CA -0.756 57.417 58.000 0.290 0.000 0.937 143 F CB 1.900 41.091 39.000 0.317 0.000 1.146 143 F HN 0.535 nan 8.300 nan 0.000 0.442 144 T N 0.478 115.301 114.554 0.447 0.000 2.862 144 T HA 0.219 4.449 4.350 -0.201 0.000 0.276 144 T C 0.912 175.699 174.700 0.146 0.000 0.974 144 T CA -0.776 61.608 62.100 0.473 0.000 0.966 144 T CB 1.209 70.404 68.868 0.544 0.000 1.072 144 T HN 0.536 nan 8.240 nan 0.000 0.538 145 L N 0.555 121.635 121.223 -0.237 0.000 2.129 145 L HA -0.013 4.206 4.340 -0.201 0.000 0.212 145 L C 2.105 178.917 176.870 -0.098 0.000 1.087 145 L CA 1.886 56.311 54.840 -0.691 0.000 0.757 145 L CB -1.179 40.595 42.059 -0.475 0.000 0.896 145 L HN 0.770 nan 8.230 nan 0.000 0.434 146 E N -0.694 119.589 120.200 0.139 0.000 2.482 146 E HA -0.071 4.158 4.350 -0.201 0.000 0.196 146 E C 1.354 178.033 176.600 0.132 0.000 1.047 146 E CA 0.558 57.065 56.400 0.177 0.000 0.869 146 E CB -0.191 29.597 29.700 0.147 0.000 0.836 146 E HN 0.512 nan 8.360 nan 0.000 0.520 147 D N 0.286 120.734 120.400 0.080 0.000 2.349 147 D HA -0.025 4.495 4.640 -0.201 0.000 0.215 147 D C 0.517 176.932 176.300 0.191 0.000 1.016 147 D CA 0.496 54.534 54.000 0.063 0.000 0.870 147 D CB 0.170 40.858 40.800 -0.188 0.000 0.917 147 D HN 0.227 nan 8.370 nan 0.000 0.524 148 T N -1.440 113.196 114.554 0.136 0.000 2.918 148 T HA 0.188 4.418 4.350 -0.201 0.000 0.283 148 T C 1.366 175.858 174.700 -0.347 0.000 1.001 148 T CA -0.821 61.304 62.100 0.042 0.000 1.041 148 T CB 2.022 70.900 68.868 0.018 0.000 1.028 148 T HN -0.185 nan 8.240 nan 0.000 0.511 149 L N 1.661 122.435 121.223 -0.749 0.000 1.971 149 L HA -0.054 4.166 4.340 -0.201 0.000 0.215 149 L C 2.349 179.005 176.870 -0.356 0.000 1.072 149 L CA 1.738 55.938 54.840 -1.067 0.000 0.758 149 L CB -1.161 40.514 42.059 -0.641 0.000 0.889 149 L HN 0.837 nan 8.230 nan 0.000 0.433 150 L N -0.826 120.299 121.223 -0.163 0.000 2.017 150 L HA -0.144 4.076 4.340 -0.201 0.000 0.208 150 L C 2.556 179.499 176.870 0.121 0.000 1.073 150 L CA 1.402 56.240 54.840 -0.004 0.000 0.745 150 L CB -1.491 40.535 42.059 -0.055 0.000 0.894 150 L HN 0.508 nan 8.230 nan 0.000 0.432 151 G N -1.234 107.633 108.800 0.113 0.000 2.418 151 G HA2 -0.341 3.498 3.960 -0.201 0.000 0.217 151 G HA3 -0.341 3.498 3.960 -0.201 0.000 0.217 151 G C 1.509 176.622 174.900 0.356 0.000 1.158 151 G CA 0.707 46.005 45.100 0.330 0.000 0.771 151 G HN 0.349 nan 8.290 nan 0.000 0.545 152 Y N 1.132 121.477 120.300 0.076 0.000 2.165 152 Y HA -0.102 4.321 4.550 -0.211 0.000 0.286 152 Y C 2.627 178.577 175.900 0.083 0.000 1.155 152 Y CA 1.421 59.569 58.100 0.081 0.000 1.164 152 Y CB -0.148 38.333 38.460 0.036 0.000 0.978 152 Y HN 0.105 nan 8.280 nan 0.000 0.513 153 L N -0.588 120.717 121.223 0.136 0.000 2.042 153 L HA -0.247 3.972 4.340 -0.201 0.000 0.210 153 L C 2.534 179.390 176.870 -0.022 0.000 1.076 153 L CA 1.451 56.312 54.840 0.035 0.000 0.749 153 L CB -0.790 41.327 42.059 0.097 0.000 0.893 153 L HN 0.362 nan 8.230 nan 0.000 0.432 154 A N -1.754 121.093 122.820 0.045 0.000 2.220 154 A HA -0.029 4.170 4.320 -0.201 0.000 0.211 154 A C 0.590 178.458 177.584 0.473 0.000 1.176 154 A CA -0.222 51.853 52.037 0.062 0.000 0.834 154 A CB -0.219 18.485 19.000 -0.494 0.000 0.868 154 A HN 0.258 nan 8.150 nan 0.000 0.488 155 D N 1.709 122.390 120.400 0.469 0.000 2.581 155 D HA 0.050 4.569 4.640 -0.201 0.000 0.238 155 D C -0.184 176.310 176.300 0.323 0.000 1.145 155 D CA 1.101 55.381 54.000 0.467 0.000 0.866 155 D CB -0.020 40.950 40.800 0.283 0.000 1.151 155 D HN 0.277 nan 8.370 nan 0.000 0.500 156 D N 1.558 122.153 120.400 0.325 0.000 3.059 156 D HA -0.208 4.311 4.640 -0.201 0.000 0.220 156 D C -0.174 176.281 176.300 0.259 0.000 1.169 156 D CA 0.637 54.773 54.000 0.226 0.000 0.902 156 D CB -1.205 39.680 40.800 0.142 0.000 1.116 156 D HN 0.409 nan 8.370 nan 0.000 0.417 157 L N -0.341 121.122 121.223 0.401 0.000 2.334 157 L HA 0.571 4.791 4.340 -0.201 0.000 0.270 157 L C 0.722 177.858 176.870 0.443 0.000 1.018 157 L CA -0.405 54.701 54.840 0.443 0.000 0.811 157 L CB 2.026 44.429 42.059 0.575 0.000 1.271 157 L HN -0.227 nan 8.230 nan 0.000 0.443 158 T N 0.189 114.899 114.554 0.260 0.000 2.876 158 T HA 0.651 4.880 4.350 -0.201 0.000 0.289 158 T C -1.507 173.077 174.700 -0.193 0.000 1.014 158 T CA -0.463 61.598 62.100 -0.064 0.000 0.986 158 T CB 1.433 70.245 68.868 -0.092 0.000 1.021 158 T HN 0.636 nan 8.240 nan 0.000 0.458 159 W N 0.932 121.867 121.300 -0.609 0.000 3.419 159 W HA 0.653 5.175 4.660 -0.230 0.000 0.298 159 W C -1.367 174.722 176.519 -0.717 0.000 1.260 159 W CA -1.274 55.502 57.345 -0.949 0.000 1.199 159 W CB 0.093 28.511 29.460 -1.736 0.000 1.349 159 W HN 1.009 nan 8.180 nan 0.000 0.557 160 c N 1.118 119.470 118.600 -0.414 0.000 3.292 160 c HA 0.999 5.449 4.570 -0.201 0.000 0.338 160 c C 0.348 174.543 174.090 0.175 0.000 1.323 160 c CA 0.042 56.250 56.329 -0.202 0.000 1.232 160 c CB 1.395 43.762 42.510 -0.238 0.000 1.517 160 c HN 1.572 nan 8.230 nan 0.000 0.470 161 G N 0.041 109.056 108.800 0.357 0.000 3.122 161 G HA2 0.842 4.681 3.960 -0.201 0.000 0.180 161 G HA3 0.842 4.681 3.960 -0.201 0.000 0.180 161 G C -1.247 173.750 174.900 0.162 0.000 1.279 161 G CA -0.523 44.741 45.100 0.274 0.000 0.987 161 G HN 0.969 nan 8.290 nan 0.000 0.589 162 E N -1.285 118.993 120.200 0.130 0.000 2.356 162 E HA 0.291 4.520 4.350 -0.201 0.000 0.275 162 E C -0.179 176.508 176.600 0.144 0.000 0.904 162 E CA -0.832 55.641 56.400 0.121 0.000 0.757 162 E CB 2.606 32.364 29.700 0.096 0.000 1.232 162 E HN 0.239 nan 8.360 nan 0.000 0.442 163 F N 2.468 122.426 119.950 0.012 0.000 2.146 163 F HA -0.113 4.293 4.527 -0.202 0.000 0.298 163 F C 1.155 176.982 175.800 0.045 0.000 1.096 163 F CA 2.012 60.048 58.000 0.060 0.000 1.275 163 F CB 0.116 39.202 39.000 0.142 0.000 1.008 163 F HN 0.485 nan 8.300 nan 0.000 0.480 164 D N -1.282 119.125 120.400 0.011 0.000 2.349 164 D HA 0.100 4.620 4.640 -0.201 0.000 0.224 164 D C 0.800 177.039 176.300 -0.103 0.000 1.029 164 D CA 0.610 54.551 54.000 -0.098 0.000 0.879 164 D CB 0.067 40.889 40.800 0.037 0.000 0.906 164 D HN 0.173 nan 8.370 nan 0.000 0.528 165 T N -1.418 113.091 114.554 -0.075 0.000 2.792 165 T HA 0.337 4.566 4.350 -0.201 0.000 0.303 165 T C -0.269 174.404 174.700 -0.044 0.000 1.310 165 T CA -0.567 61.504 62.100 -0.048 0.000 1.007 165 T CB 1.397 70.261 68.868 -0.006 0.000 1.335 165 T HN -0.104 nan 8.240 nan 0.000 0.504 166 S N 1.005 116.684 115.700 -0.037 0.000 2.622 166 S HA 0.352 4.702 4.470 -0.201 0.000 0.236 166 S C 0.352 174.952 174.600 -0.000 0.000 0.956 166 S CA -0.408 57.768 58.200 -0.039 0.000 0.971 166 S CB -0.401 62.770 63.200 -0.048 0.000 0.782 166 S HN 0.508 nan 8.310 nan 0.000 0.468 167 K N 1.315 121.732 120.400 0.028 0.000 2.270 167 K HA 0.368 4.567 4.320 -0.201 0.000 0.276 167 K C -0.182 176.463 176.600 0.076 0.000 1.023 167 K CA -0.360 55.968 56.287 0.068 0.000 0.955 167 K CB 0.793 33.338 32.500 0.075 0.000 0.975 167 K HN 0.350 nan 8.250 nan 0.000 0.471 168 I N 2.559 123.182 120.570 0.089 0.000 2.575 168 I HA -0.063 3.986 4.170 -0.201 0.000 0.285 168 I C 0.577 176.626 176.117 -0.114 0.000 1.085 168 I CA -0.155 61.147 61.300 0.003 0.000 1.403 168 I CB 0.482 38.423 38.000 -0.097 0.000 1.409 168 I HN 0.478 nan 8.210 nan 0.000 0.557 169 N N 5.737 124.360 118.700 -0.129 0.000 2.500 169 N HA 0.143 4.762 4.740 -0.201 0.000 0.236 169 N C -0.181 175.236 175.510 -0.155 0.000 1.022 169 N CA -0.055 52.962 53.050 -0.056 0.000 0.935 169 N CB 0.381 38.905 38.487 0.061 0.000 1.147 169 N HN 0.364 nan 8.380 nan 0.000 0.512 170 Y N 0.939 121.289 120.300 0.083 0.000 2.466 170 Y HA 0.152 4.582 4.550 -0.201 0.000 0.272 170 Y C 1.776 177.708 175.900 0.054 0.000 1.169 170 Y CA 0.057 58.197 58.100 0.066 0.000 1.285 170 Y CB 0.621 39.121 38.460 0.068 0.000 1.078 170 Y HN 0.465 nan 8.280 nan 0.000 0.523 171 Q N -0.142 119.757 119.800 0.165 0.000 2.304 171 Q HA 0.144 4.363 4.340 -0.201 0.000 0.204 171 Q C 0.607 176.664 176.000 0.096 0.000 0.936 171 Q CA 0.906 56.778 55.803 0.114 0.000 0.878 171 Q CB 0.598 29.381 28.738 0.074 0.000 0.983 171 Q HN 0.388 nan 8.270 nan 0.000 0.516 172 S N -1.613 114.158 115.700 0.118 0.000 2.567 172 S HA 0.581 4.931 4.470 -0.201 0.000 0.270 172 S C -1.038 173.700 174.600 0.231 0.000 1.152 172 S CA -0.956 57.339 58.200 0.158 0.000 0.835 172 S CB 1.540 64.843 63.200 0.171 0.000 1.115 172 S HN 0.149 nan 8.310 nan 0.000 0.459 173 c N 1.561 120.249 118.600 0.147 0.000 2.898 173 c HA 0.748 5.197 4.570 -0.201 0.000 0.304 173 c C -2.769 171.216 174.090 -0.175 0.000 1.237 173 c CA -1.283 54.999 56.329 -0.078 0.000 1.529 173 c CB 1.720 44.116 42.510 -0.190 0.000 2.021 173 c HN 0.788 nan 8.230 nan 0.000 0.474 174 P HA 0.070 nan 4.420 nan 0.000 0.262 174 P C -0.879 176.326 177.300 -0.157 0.000 1.182 174 P CA 0.529 63.346 63.100 -0.473 0.000 0.761 174 P CB 0.314 31.567 31.700 -0.746 0.000 0.795 175 D N 2.064 122.453 120.400 -0.019 0.000 2.351 175 D HA 0.025 4.544 4.640 -0.201 0.000 0.251 175 D C 0.775 177.113 176.300 0.064 0.000 1.137 175 D CA -0.259 53.768 54.000 0.045 0.000 0.879 175 D CB 0.359 41.205 40.800 0.077 0.000 1.181 175 D HN 0.364 nan 8.370 nan 0.000 0.448 176 W N 4.873 126.130 121.300 -0.073 0.000 2.325 176 W HA -0.182 4.375 4.660 -0.171 0.000 0.299 176 W C 1.813 178.308 176.519 -0.039 0.000 1.215 176 W CA 1.224 58.532 57.345 -0.063 0.000 1.244 176 W CB 0.122 29.552 29.460 -0.051 0.000 1.140 176 W HN 0.442 nan 8.180 nan 0.000 0.523 177 R N 0.019 120.552 120.500 0.055 0.000 2.064 177 R HA -0.025 4.194 4.340 -0.201 0.000 0.221 177 R C 2.281 178.501 176.300 -0.132 0.000 1.136 177 R CA 1.373 57.395 56.100 -0.131 0.000 0.980 177 R CB -0.196 30.187 30.300 0.139 0.000 0.876 177 R HN 0.147 nan 8.270 nan 0.000 0.437 178 K N -0.189 120.196 120.400 -0.026 0.000 2.167 178 K HA -0.011 4.188 4.320 -0.201 0.000 0.203 178 K C 0.981 177.580 176.600 -0.001 0.000 1.052 178 K CA 0.965 57.248 56.287 -0.006 0.000 0.956 178 K CB 0.196 32.720 32.500 0.040 0.000 0.735 178 K HN 0.169 nan 8.250 nan 0.000 0.451 179 D N 0.126 120.524 120.400 -0.005 0.000 2.805 179 D HA 0.059 4.578 4.640 -0.201 0.000 0.271 179 D C 0.891 177.158 176.300 -0.056 0.000 1.166 179 D CA 0.830 54.855 54.000 0.041 0.000 1.004 179 D CB 0.385 41.237 40.800 0.087 0.000 1.136 179 D HN 0.299 nan 8.370 nan 0.000 0.444 180 c N -0.887 117.622 118.600 -0.151 0.000 3.289 180 c HA 0.508 4.957 4.570 -0.201 0.000 0.354 180 c C 1.009 174.966 174.090 -0.222 0.000 1.201 180 c CA -0.428 55.789 56.329 -0.187 0.000 1.199 180 c CB 1.016 43.438 42.510 -0.147 0.000 1.511 180 c HN 0.234 nan 8.230 nan 0.000 0.506 181 S N -0.406 115.145 115.700 -0.248 0.000 2.517 181 S HA 0.074 4.423 4.470 -0.201 0.000 0.214 181 S C 0.426 175.060 174.600 0.057 0.000 0.991 181 S CA 0.488 58.602 58.200 -0.144 0.000 0.906 181 S CB -0.527 62.493 63.200 -0.300 0.000 0.789 181 S HN 0.770 nan 8.310 nan 0.000 0.513 182 N N 4.262 122.955 118.700 -0.010 0.000 2.843 182 N HA 0.179 4.799 4.740 -0.201 0.000 0.284 182 N C -0.410 175.107 175.510 0.010 0.000 1.274 182 N CA -0.151 52.915 53.050 0.026 0.000 1.045 182 N CB -0.316 38.174 38.487 0.005 0.000 1.370 182 N HN 0.715 nan 8.380 nan 0.000 0.525 183 N N -1.385 117.313 118.700 -0.004 0.000 2.482 183 N HA 0.314 4.933 4.740 -0.201 0.000 0.279 183 N C -2.203 173.287 175.510 -0.032 0.000 1.182 183 N CA -1.423 51.576 53.050 -0.085 0.000 0.969 183 N CB 1.728 40.101 38.487 -0.189 0.000 1.201 183 N HN -0.208 nan 8.380 nan 0.000 0.523 184 P HA -0.131 nan 4.420 nan 0.000 0.216 184 P C 1.589 178.811 177.300 -0.129 0.000 1.153 184 P CA 0.861 63.973 63.100 0.019 0.000 0.858 184 P CB 0.238 31.814 31.700 -0.207 0.000 0.789 185 V N -0.615 118.954 119.914 -0.576 0.000 2.323 185 V HA -0.171 3.828 4.120 -0.201 0.000 0.244 185 V C 2.362 178.446 176.094 -0.016 0.000 1.041 185 V CA 2.257 64.171 62.300 -0.643 0.000 1.025 185 V CB -1.368 30.002 31.823 -0.755 0.000 0.656 185 V HN 0.132 nan 8.190 nan 0.000 0.451 186 S N -0.051 115.672 115.700 0.038 0.000 2.383 186 S HA -0.138 4.211 4.470 -0.201 0.000 0.227 186 S C 1.983 176.684 174.600 0.168 0.000 1.026 186 S CA 1.368 59.656 58.200 0.146 0.000 0.981 186 S CB -0.121 63.207 63.200 0.213 0.000 0.818 186 S HN 0.370 nan 8.310 nan 0.000 0.472 187 V N 1.299 121.313 119.914 0.167 0.000 2.453 187 V HA -0.107 3.892 4.120 -0.201 0.000 0.247 187 V C 1.806 177.928 176.094 0.047 0.000 1.048 187 V CA 1.503 63.910 62.300 0.178 0.000 1.049 187 V CB -0.725 31.268 31.823 0.284 0.000 0.672 187 V HN 0.509 nan 8.190 nan 0.000 0.457 188 F N 0.073 119.868 119.950 -0.258 0.000 2.069 188 F HA -0.237 4.153 4.527 -0.229 0.000 0.298 188 F C 2.048 177.590 175.800 -0.431 0.000 1.113 188 F CA 1.973 59.516 58.000 -0.762 0.000 1.214 188 F CB -0.376 38.183 39.000 -0.734 0.000 0.978 188 F HN 0.154 nan 8.300 nan 0.000 0.474 189 W N 0.906 122.225 121.300 0.033 0.000 2.402 189 W HA -0.100 4.430 4.660 -0.217 0.000 0.286 189 W C 2.628 179.045 176.519 -0.170 0.000 1.221 189 W CA 1.249 58.555 57.345 -0.066 0.000 1.257 189 W CB -0.371 29.121 29.460 0.054 0.000 1.120 189 W HN -0.028 nan 8.180 nan 0.000 0.551 190 K N 0.004 120.453 120.400 0.082 0.000 2.026 190 K HA -0.171 4.028 4.320 -0.201 0.000 0.208 190 K C 1.849 178.421 176.600 -0.047 0.000 1.048 190 K CA 2.163 58.465 56.287 0.027 0.000 0.929 190 K CB -0.426 32.105 32.500 0.051 0.000 0.713 190 K HN -0.040 nan 8.250 nan 0.000 0.439 191 T N 0.984 115.455 114.554 -0.139 0.000 2.674 191 T HA -0.139 4.090 4.350 -0.201 0.000 0.265 191 T C 1.888 176.451 174.700 -0.228 0.000 1.039 191 T CA 1.751 63.748 62.100 -0.173 0.000 1.150 191 T CB -0.383 68.346 68.868 -0.232 0.000 0.864 191 T HN 0.303 nan 8.240 nan 0.000 0.427 192 V N 0.217 119.876 119.914 -0.425 0.000 2.453 192 V HA -0.064 3.935 4.120 -0.201 0.000 0.247 192 V C 2.358 178.405 176.094 -0.077 0.000 1.048 192 V CA 1.744 63.833 62.300 -0.352 0.000 1.049 192 V CB -1.095 30.321 31.823 -0.680 0.000 0.672 192 V HN 0.321 nan 8.190 nan 0.000 0.457 193 S N 0.303 116.001 115.700 -0.003 0.000 2.383 193 S HA -0.116 4.233 4.470 -0.201 0.000 0.227 193 S C 2.039 176.708 174.600 0.116 0.000 1.026 193 S CA 1.810 60.072 58.200 0.104 0.000 0.981 193 S CB -0.466 62.783 63.200 0.081 0.000 0.818 193 S HN 0.727 nan 8.310 nan 0.000 0.472 194 R N 1.458 121.988 120.500 0.048 0.000 2.080 194 R HA -0.055 4.164 4.340 -0.201 0.000 0.236 194 R C 2.478 178.809 176.300 0.052 0.000 1.137 194 R CA 1.576 57.701 56.100 0.042 0.000 0.943 194 R CB -0.225 30.084 30.300 0.015 0.000 0.846 194 R HN 0.241 nan 8.270 nan 0.000 0.431 195 R N -0.704 119.822 120.500 0.043 0.000 2.091 195 R HA -0.186 4.033 4.340 -0.201 0.000 0.238 195 R C 2.142 178.515 176.300 0.120 0.000 1.136 195 R CA 1.864 57.996 56.100 0.054 0.000 0.959 195 R CB -0.453 29.862 30.300 0.024 0.000 0.856 195 R HN 0.274 nan 8.270 nan 0.000 0.437 196 F N 0.951 120.896 119.950 -0.009 0.000 2.095 196 F HA -0.136 4.318 4.527 -0.121 0.000 0.298 196 F C 2.162 177.977 175.800 0.025 0.000 1.104 196 F CA 1.519 59.531 58.000 0.020 0.000 1.232 196 F CB -0.674 38.353 39.000 0.046 0.000 0.987 196 F HN 0.131 nan 8.300 nan 0.000 0.475 197 A N -0.171 122.698 122.820 0.082 0.000 1.940 197 A HA -0.227 3.973 4.320 -0.201 0.000 0.219 197 A C 2.083 179.629 177.584 -0.063 0.000 1.176 197 A CA 1.917 53.940 52.037 -0.023 0.000 0.631 197 A CB -0.884 18.137 19.000 0.036 0.000 0.814 197 A HN 0.561 nan 8.150 nan 0.000 0.446 198 E N -0.585 119.597 120.200 -0.030 0.000 2.347 198 E HA 0.030 4.259 4.350 -0.201 0.000 0.196 198 E C 1.862 178.427 176.600 -0.059 0.000 1.008 198 E CA 0.576 56.956 56.400 -0.034 0.000 0.852 198 E CB -0.144 29.549 29.700 -0.011 0.000 0.783 198 E HN 0.639 nan 8.360 nan 0.000 0.505 199 A N 1.062 123.825 122.820 -0.095 0.000 2.178 199 A HA 0.339 4.539 4.320 -0.201 0.000 0.211 199 A C 1.193 178.687 177.584 -0.149 0.000 1.157 199 A CA 0.216 52.189 52.037 -0.108 0.000 0.780 199 A CB 0.145 19.085 19.000 -0.100 0.000 0.828 199 A HN 0.197 nan 8.150 nan 0.000 0.476 200 A N -0.411 122.299 122.820 -0.184 0.000 2.386 200 A HA 0.497 4.697 4.320 -0.201 0.000 0.248 200 A C 0.429 177.952 177.584 -0.102 0.000 1.082 200 A CA 0.317 52.251 52.037 -0.172 0.000 0.789 200 A CB -0.402 18.484 19.000 -0.190 0.000 1.025 200 A HN 1.424 nan 8.150 nan 0.000 0.490 201 c N 0.158 118.708 118.600 -0.084 0.000 3.291 201 c HA 0.858 5.307 4.570 -0.201 0.000 0.316 201 c C -0.072 173.990 174.090 -0.046 0.000 1.391 201 c CA -0.085 56.210 56.329 -0.057 0.000 1.394 201 c CB 0.815 43.296 42.510 -0.048 0.000 1.744 201 c HN 1.084 nan 8.230 nan 0.000 0.461 202 D N 0.201 120.579 120.400 -0.036 0.000 4.089 202 D HA -0.200 4.319 4.640 -0.201 0.000 0.141 202 D C -0.245 176.028 176.300 -0.046 0.000 0.858 202 D CA 1.619 55.602 54.000 -0.028 0.000 1.094 202 D CB -1.430 39.364 40.800 -0.009 0.000 0.550 202 D HN 0.996 nan 8.370 nan 0.000 0.562 203 V N 1.406 121.294 119.914 -0.043 0.000 2.383 203 V HA 0.480 4.480 4.120 -0.201 0.000 0.275 203 V C 0.429 176.445 176.094 -0.131 0.000 1.036 203 V CA -0.574 61.656 62.300 -0.117 0.000 0.889 203 V CB 1.436 33.189 31.823 -0.117 0.000 0.985 203 V HN 0.318 nan 8.190 nan 0.000 0.459 204 V N 4.802 124.598 119.914 -0.196 0.000 2.547 204 V HA 0.494 4.494 4.120 -0.201 0.000 0.299 204 V C -0.514 175.381 176.094 -0.331 0.000 1.040 204 V CA -0.715 61.495 62.300 -0.150 0.000 0.913 204 V CB 1.703 33.473 31.823 -0.088 0.000 0.992 204 V HN 0.916 nan 8.190 nan 0.000 0.449 205 H N 1.487 120.428 119.070 -0.214 0.000 2.529 205 H HA 0.779 5.211 4.556 -0.206 0.000 0.348 205 H C -0.691 174.405 175.328 -0.387 0.000 1.152 205 H CA -0.509 55.268 56.048 -0.451 0.000 1.202 205 H CB 2.065 31.365 29.762 -0.770 0.000 1.562 205 H HN 0.485 nan 8.280 nan 0.000 0.515 206 V N 3.954 123.645 119.914 -0.372 0.000 2.686 206 V HA 0.357 4.357 4.120 -0.201 0.000 0.306 206 V C -0.998 174.916 176.094 -0.300 0.000 1.065 206 V CA -0.679 61.407 62.300 -0.356 0.000 0.894 206 V CB 1.509 32.971 31.823 -0.602 0.000 1.004 206 V HN 0.742 nan 8.190 nan 0.000 0.424 207 M N 7.114 126.627 119.600 -0.144 0.000 2.144 207 M HA 0.536 4.895 4.480 -0.201 0.000 0.356 207 M C -1.114 175.178 176.300 -0.013 0.000 1.217 207 M CA -0.204 55.088 55.300 -0.013 0.000 1.087 207 M CB 1.220 33.864 32.600 0.074 0.000 1.609 207 M HN 0.486 nan 8.290 nan 0.000 0.467 208 L N 1.790 123.012 121.223 -0.000 0.000 2.342 208 L HA 0.441 4.661 4.340 -0.201 0.000 0.271 208 L C -0.250 176.634 176.870 0.023 0.000 1.008 208 L CA -0.987 53.865 54.840 0.019 0.000 0.818 208 L CB 1.770 43.856 42.059 0.044 0.000 1.296 208 L HN 0.493 nan 8.230 nan 0.000 0.427 209 D N 1.326 121.742 120.400 0.028 0.000 2.402 209 D HA 0.147 4.667 4.640 -0.201 0.000 0.235 209 D C 1.055 177.346 176.300 -0.015 0.000 1.226 209 D CA -0.129 53.874 54.000 0.004 0.000 0.918 209 D CB 1.522 42.328 40.800 0.010 0.000 1.043 209 D HN 0.654 nan 8.370 nan 0.000 0.506 210 G N 2.121 110.890 108.800 -0.051 0.000 2.882 210 G HA2 -0.124 3.715 3.960 -0.201 0.000 0.206 210 G HA3 -0.124 3.715 3.960 -0.201 0.000 0.206 210 G C 1.110 175.943 174.900 -0.111 0.000 1.155 210 G CA 0.559 45.592 45.100 -0.112 0.000 0.800 210 G HN 0.475 nan 8.290 nan 0.000 0.524 211 S N -0.982 114.682 115.700 -0.059 0.000 2.540 211 S HA 0.333 4.682 4.470 -0.201 0.000 0.218 211 S C 0.950 175.536 174.600 -0.023 0.000 0.977 211 S CA -0.573 57.603 58.200 -0.040 0.000 0.918 211 S CB 0.592 63.779 63.200 -0.022 0.000 0.806 211 S HN 0.195 nan 8.310 nan 0.000 0.496 212 R N 2.418 122.907 120.500 -0.018 0.000 2.582 212 R HA 0.369 4.588 4.340 -0.201 0.000 0.271 212 R C 1.400 177.695 176.300 -0.009 0.000 1.078 212 R CA 0.625 56.719 56.100 -0.010 0.000 1.127 212 R CB 0.550 30.848 30.300 -0.004 0.000 1.038 212 R HN 0.274 nan 8.270 nan 0.000 0.500 213 S N 1.475 117.171 115.700 -0.006 0.000 2.453 213 S HA 0.002 4.351 4.470 -0.201 0.000 0.231 213 S C 0.227 174.827 174.600 0.000 0.000 1.005 213 S CA 0.728 58.926 58.200 -0.003 0.000 0.949 213 S CB 0.031 63.230 63.200 -0.001 0.000 0.774 213 S HN 0.488 nan 8.310 nan 0.000 0.510 214 K N 0.972 121.369 120.400 -0.005 0.000 2.533 214 K HA 0.450 4.649 4.320 -0.201 0.000 0.207 214 K C 0.237 176.845 176.600 0.012 0.000 1.052 214 K CA -0.217 56.065 56.287 -0.008 0.000 1.030 214 K CB 0.440 32.911 32.500 -0.048 0.000 1.522 214 K HN 0.239 nan 8.250 nan 0.000 0.543 215 I N 0.890 121.488 120.570 0.047 0.000 2.151 215 I HA -0.243 3.806 4.170 -0.201 0.000 0.243 215 I C 0.890 177.106 176.117 0.165 0.000 1.080 215 I CA 1.450 62.796 61.300 0.076 0.000 1.339 215 I CB -0.059 37.981 38.000 0.066 0.000 1.039 215 I HN 0.329 nan 8.210 nan 0.000 0.409 216 F N 1.847 121.828 119.950 0.052 0.000 2.427 216 F HA 0.408 4.809 4.527 -0.210 0.000 0.346 216 F C -0.545 175.293 175.800 0.063 0.000 1.120 216 F CA -1.195 56.859 58.000 0.090 0.000 1.033 216 F CB 0.730 39.788 39.000 0.097 0.000 1.126 216 F HN -0.163 nan 8.300 nan 0.000 0.462 217 D N 5.624 125.581 120.400 -0.738 0.000 2.471 217 D HA 0.236 4.755 4.640 -0.201 0.000 0.245 217 D C 0.471 176.268 176.300 -0.839 0.000 1.116 217 D CA -0.362 53.264 54.000 -0.622 0.000 0.853 217 D CB 1.454 42.098 40.800 -0.259 0.000 1.123 217 D HN 0.671 nan 8.370 nan 0.000 0.540 218 K N 1.618 121.543 120.400 -0.793 0.000 2.286 218 K HA -0.119 4.080 4.320 -0.201 0.000 0.203 218 K C 0.374 176.848 176.600 -0.211 0.000 1.045 218 K CA 0.954 56.973 56.287 -0.446 0.000 0.935 218 K CB 0.326 32.714 32.500 -0.187 0.000 0.737 218 K HN 0.427 nan 8.250 nan 0.000 0.460 219 D N 0.395 120.682 120.400 -0.188 0.000 2.339 219 D HA -0.017 4.503 4.640 -0.201 0.000 0.217 219 D C 0.520 176.726 176.300 -0.157 0.000 1.050 219 D CA 0.245 54.186 54.000 -0.098 0.000 0.856 219 D CB 0.280 41.065 40.800 -0.026 0.000 0.922 219 D HN 0.150 nan 8.370 nan 0.000 0.518 220 S N -0.756 114.839 115.700 -0.175 0.000 2.600 220 S HA 0.105 4.454 4.470 -0.201 0.000 0.265 220 S C 1.544 176.065 174.600 -0.132 0.000 1.325 220 S CA -0.333 57.770 58.200 -0.162 0.000 1.002 220 S CB 1.459 64.610 63.200 -0.082 0.000 0.921 220 S HN -0.082 nan 8.310 nan 0.000 0.554 221 T N 1.018 115.480 114.554 -0.154 0.000 2.665 221 T HA -0.128 4.101 4.350 -0.201 0.000 0.268 221 T C 1.238 175.922 174.700 -0.025 0.000 1.035 221 T CA 1.910 63.944 62.100 -0.110 0.000 1.151 221 T CB -0.683 68.088 68.868 -0.162 0.000 0.862 221 T HN 0.612 nan 8.240 nan 0.000 0.438 222 F N 2.063 121.934 119.950 -0.133 0.000 2.095 222 F HA -0.038 4.350 4.527 -0.231 0.000 0.298 222 F C 2.383 178.211 175.800 0.047 0.000 1.104 222 F CA 1.506 59.477 58.000 -0.049 0.000 1.232 222 F CB -0.940 38.046 39.000 -0.024 0.000 0.987 222 F HN 0.163 nan 8.300 nan 0.000 0.475 223 G N -1.263 107.444 108.800 -0.154 0.000 2.421 223 G HA2 -0.166 3.673 3.960 -0.201 0.000 0.217 223 G HA3 -0.166 3.673 3.960 -0.201 0.000 0.217 223 G C 1.618 176.481 174.900 -0.061 0.000 1.143 223 G CA 0.948 45.954 45.100 -0.157 0.000 0.784 223 G HN 0.536 nan 8.290 nan 0.000 0.541 224 S N -0.920 114.764 115.700 -0.027 0.000 2.483 224 S HA 0.187 4.536 4.470 -0.201 0.000 0.221 224 S C 1.869 176.532 174.600 0.106 0.000 1.030 224 S CA 0.859 59.104 58.200 0.075 0.000 0.925 224 S CB 0.433 63.648 63.200 0.026 0.000 0.795 224 S HN 0.070 nan 8.310 nan 0.000 0.511 225 V N 1.133 121.059 119.914 0.021 0.000 2.854 225 V HA 0.343 4.343 4.120 -0.201 0.000 0.236 225 V C 2.717 178.801 176.094 -0.016 0.000 1.157 225 V CA 0.962 63.276 62.300 0.024 0.000 1.187 225 V CB -1.072 30.762 31.823 0.017 0.000 0.949 225 V HN 0.513 nan 8.190 nan 0.000 0.488 226 G N 0.299 109.057 108.800 -0.070 0.000 2.414 226 G HA2 -0.182 3.658 3.960 -0.201 0.000 0.215 226 G HA3 -0.182 3.658 3.960 -0.201 0.000 0.215 226 G C 1.669 176.446 174.900 -0.204 0.000 1.188 226 G CA 1.323 46.390 45.100 -0.055 0.000 0.783 226 G HN 0.270 nan 8.290 nan 0.000 0.537 227 V N 0.749 120.354 119.914 -0.516 0.000 2.392 227 V HA -0.173 3.826 4.120 -0.201 0.000 0.249 227 V C 2.308 178.088 176.094 -0.522 0.000 1.059 227 V CA 1.755 63.680 62.300 -0.624 0.000 1.051 227 V CB -0.548 30.741 31.823 -0.888 0.000 0.658 227 V HN 0.490 nan 8.190 nan 0.000 0.455 228 H N -0.863 118.129 119.070 -0.130 0.000 2.539 228 H HA 0.187 4.621 4.556 -0.203 0.000 0.269 228 H C 1.394 176.688 175.328 -0.056 0.000 0.980 228 H CA 0.357 56.357 56.048 -0.080 0.000 1.152 228 H CB 0.183 29.906 29.762 -0.065 0.000 1.407 228 H HN 0.478 nan 8.280 nan 0.000 0.564 229 N N 0.377 119.076 118.700 -0.001 0.000 2.171 229 N HA 0.079 4.699 4.740 -0.201 0.000 0.212 229 N C 0.199 175.698 175.510 -0.019 0.000 1.184 229 N CA -0.030 53.023 53.050 0.005 0.000 0.888 229 N CB 1.625 40.121 38.487 0.016 0.000 1.038 229 N HN 0.167 nan 8.380 nan 0.000 0.517 230 L N 1.926 123.124 121.223 -0.042 0.000 2.485 230 L HA 0.043 4.263 4.340 -0.201 0.000 0.275 230 L C 0.509 177.357 176.870 -0.036 0.000 1.207 230 L CA 0.287 55.100 54.840 -0.045 0.000 0.855 230 L CB 0.456 42.483 42.059 -0.053 0.000 1.114 230 L HN -0.122 nan 8.230 nan 0.000 0.485 231 Q N 4.050 123.829 119.800 -0.035 0.000 2.368 231 Q HA 0.228 4.447 4.340 -0.201 0.000 0.256 231 Q C -1.824 174.160 176.000 -0.026 0.000 0.980 231 Q CA -1.837 53.950 55.803 -0.027 0.000 0.887 231 Q CB 1.573 30.295 28.738 -0.027 0.000 1.221 231 Q HN 0.343 nan 8.270 nan 0.000 0.458 232 P HA -0.156 nan 4.420 nan 0.000 0.221 232 P C 0.494 177.783 177.300 -0.018 0.000 1.145 232 P CA 1.086 64.174 63.100 -0.020 0.000 0.795 232 P CB 0.528 32.219 31.700 -0.015 0.000 0.775 233 E N -0.610 119.580 120.200 -0.017 0.000 2.265 233 E HA -0.136 4.093 4.350 -0.201 0.000 0.196 233 E C 1.672 178.261 176.600 -0.018 0.000 0.996 233 E CA 1.207 57.598 56.400 -0.015 0.000 0.832 233 E CB -0.294 29.398 29.700 -0.014 0.000 0.756 233 E HN 0.287 nan 8.360 nan 0.000 0.491 234 K N -0.805 119.581 120.400 -0.023 0.000 2.367 234 K HA 0.194 4.394 4.320 -0.201 0.000 0.198 234 K C -0.246 176.336 176.600 -0.031 0.000 1.132 234 K CA 0.026 56.296 56.287 -0.027 0.000 0.941 234 K CB 1.127 33.607 32.500 -0.033 0.000 1.052 234 K HN -0.161 nan 8.250 nan 0.000 0.507 235 V N 3.049 122.942 119.914 -0.034 0.000 2.408 235 V HA 0.024 4.023 4.120 -0.201 0.000 0.267 235 V C 0.948 177.022 176.094 -0.034 0.000 1.047 235 V CA 0.010 62.286 62.300 -0.040 0.000 0.937 235 V CB 1.185 32.982 31.823 -0.044 0.000 0.999 235 V HN 0.252 nan 8.190 nan 0.000 0.472 236 Q N 4.822 124.600 119.800 -0.036 0.000 2.089 236 Q HA 0.026 4.245 4.340 -0.201 0.000 0.195 236 Q C 0.514 176.492 176.000 -0.036 0.000 0.963 236 Q CA 1.385 57.170 55.803 -0.030 0.000 0.834 236 Q CB 0.393 29.115 28.738 -0.027 0.000 0.906 236 Q HN 0.711 nan 8.270 nan 0.000 0.452 237 T N 0.625 115.144 114.554 -0.059 0.000 2.952 237 T HA 0.475 4.705 4.350 -0.201 0.000 0.305 237 T C -1.772 172.859 174.700 -0.115 0.000 1.064 237 T CA -0.690 61.362 62.100 -0.079 0.000 1.008 237 T CB 1.555 70.359 68.868 -0.107 0.000 1.078 237 T HN 0.243 nan 8.240 nan 0.000 0.459 238 L N 2.792 123.968 121.223 -0.078 0.000 2.272 238 L HA 0.605 4.824 4.340 -0.201 0.000 0.289 238 L C -0.075 176.641 176.870 -0.257 0.000 1.032 238 L CA -0.221 54.559 54.840 -0.100 0.000 0.810 238 L CB 0.916 43.022 42.059 0.079 0.000 1.205 238 L HN 0.711 nan 8.230 nan 0.000 0.422 239 E N 4.346 124.302 120.200 -0.408 0.000 2.129 239 E HA 0.662 4.892 4.350 -0.201 0.000 0.268 239 E C -1.168 175.177 176.600 -0.425 0.000 0.900 239 E CA -0.795 55.318 56.400 -0.479 0.000 0.755 239 E CB 1.344 30.756 29.700 -0.481 0.000 1.117 239 E HN 0.812 nan 8.360 nan 0.000 0.410 240 A N 4.918 127.529 122.820 -0.350 0.000 2.301 240 A HA 0.392 4.591 4.320 -0.201 0.000 0.298 240 A C -1.290 176.316 177.584 0.037 0.000 1.185 240 A CA -0.568 51.380 52.037 -0.147 0.000 0.830 240 A CB 0.369 19.413 19.000 0.074 0.000 1.112 240 A HN 0.594 nan 8.150 nan 0.000 0.508 241 W N 2.797 124.025 121.300 -0.121 0.000 2.294 241 W HA 0.466 5.011 4.660 -0.191 0.000 0.314 241 W C -0.810 175.617 176.519 -0.154 0.000 1.044 241 W CA -1.153 56.087 57.345 -0.176 0.000 1.284 241 W CB 1.115 30.415 29.460 -0.268 0.000 1.231 241 W HN 0.340 nan 8.180 nan 0.000 0.419 242 V N 6.524 126.483 119.914 0.077 0.000 2.353 242 V HA 0.162 4.161 4.120 -0.201 0.000 0.264 242 V C 0.423 176.522 176.094 0.008 0.000 1.049 242 V CA -0.618 61.697 62.300 0.024 0.000 0.896 242 V CB 0.381 32.210 31.823 0.010 0.000 1.025 242 V HN 0.143 nan 8.190 nan 0.000 0.475 243 I N 5.066 125.632 120.570 -0.006 0.000 2.363 243 I HA 0.247 4.297 4.170 -0.201 0.000 0.292 243 I C 0.569 176.706 176.117 0.034 0.000 1.075 243 I CA -0.247 61.048 61.300 -0.008 0.000 1.333 243 I CB -0.111 37.871 38.000 -0.031 0.000 1.415 243 I HN 0.567 nan 8.210 nan 0.000 0.502 244 H N 3.758 122.768 119.070 -0.099 0.000 2.732 244 H HA 0.220 4.655 4.556 -0.202 0.000 0.351 244 H C 1.346 176.668 175.328 -0.010 0.000 1.090 244 H CA 0.150 56.175 56.048 -0.039 0.000 1.431 244 H CB 0.748 30.507 29.762 -0.005 0.000 1.447 244 H HN 0.724 nan 8.280 nan 0.000 0.582 245 G N 2.004 110.850 108.800 0.076 0.000 3.414 245 G HA2 0.376 4.215 3.960 -0.201 0.000 0.258 245 G HA3 0.376 4.215 3.960 -0.201 0.000 0.258 245 G C 0.994 175.934 174.900 0.065 0.000 1.348 245 G CA 0.353 45.481 45.100 0.046 0.000 1.319 245 G HN 1.015 nan 8.290 nan 0.000 0.555 246 G N -0.089 108.769 108.800 0.097 0.000 2.531 246 G HA2 0.161 4.000 3.960 -0.201 0.000 0.274 246 G HA3 0.161 4.000 3.960 -0.201 0.000 0.274 246 G C 1.028 175.988 174.900 0.101 0.000 1.159 246 G CA 2.309 47.460 45.100 0.084 0.000 0.969 246 G HN 1.951 nan 8.290 nan 0.000 0.554 247 R N -1.779 118.763 120.500 0.069 0.000 1.305 247 R HA 0.484 4.703 4.340 -0.201 0.000 0.021 247 R C 1.153 177.488 176.300 0.057 0.000 0.959 247 R CA 3.849 59.989 56.100 0.066 0.000 1.968 247 R CB -2.381 nan 30.300 nan 0.000 0.170 247 R HN 3.770 nan 8.270 nan 0.000 0.730 248 E N -0.038 120.206 120.200 0.073 0.000 7.040 248 E HA 0.592 4.822 4.350 -0.201 0.000 0.446 248 E C 0.289 176.897 176.600 0.014 0.000 0.656 248 E CA 1.740 58.160 56.400 0.034 0.000 2.103 248 E CB -2.641 nan 29.700 nan 0.000 0.882 248 E HN 2.992 nan 8.360 nan 0.000 0.262 249 D N -1.474 118.900 120.400 -0.043 0.000 3.017 249 D HA 0.138 4.657 4.640 -0.201 0.000 0.220 249 D C 0.954 177.226 176.300 -0.047 0.000 1.141 249 D CA 2.535 56.485 54.000 -0.084 0.000 0.848 249 D CB -2.372 nan 40.800 nan 0.000 1.102 249 D HN 2.224 nan 8.370 nan 0.000 0.427 250 S N -1.870 113.847 115.700 0.028 0.000 2.677 250 S HA 0.758 5.107 4.470 -0.201 0.000 0.290 250 S C 0.540 175.287 174.600 0.245 0.000 1.124 250 S CA -0.359 57.939 58.200 0.165 0.000 1.017 250 S CB 1.049 64.406 63.200 0.262 0.000 1.215 250 S HN 0.767 nan 8.310 nan 0.000 0.524 251 R N 0.648 121.308 120.500 0.266 0.000 2.784 251 R HA 0.235 4.455 4.340 -0.201 0.000 0.266 251 R C -0.582 175.927 176.300 0.347 0.000 1.044 251 R CA -0.177 56.058 56.100 0.226 0.000 1.151 251 R CB -0.073 30.306 30.300 0.133 0.000 1.037 251 R HN 0.615 nan 8.270 nan 0.000 0.478 252 D N 2.306 122.848 120.400 0.237 0.000 2.402 252 D HA 0.024 4.544 4.640 -0.201 0.000 0.235 252 D C 0.491 176.874 176.300 0.138 0.000 1.226 252 D CA 0.081 54.211 54.000 0.217 0.000 0.918 252 D CB 0.394 41.289 40.800 0.158 0.000 1.043 252 D HN 0.441 nan 8.370 nan 0.000 0.506 253 L N 2.408 123.701 121.223 0.116 0.000 2.552 253 L HA -0.029 4.191 4.340 -0.201 0.000 0.227 253 L C 2.096 178.996 176.870 0.050 0.000 1.146 253 L CA -0.019 54.836 54.840 0.025 0.000 0.858 253 L CB -0.046 41.935 42.059 -0.131 0.000 0.969 253 L HN 0.481 nan 8.230 nan 0.000 0.451 254 c N 0.060 118.705 118.600 0.075 0.000 2.449 254 c HA -0.082 4.367 4.570 -0.201 0.000 0.283 254 c C 2.366 176.518 174.090 0.104 0.000 1.453 254 c CA 0.368 56.758 56.329 0.102 0.000 1.779 254 c CB -0.733 41.832 42.510 0.092 0.000 1.779 254 c HN 0.551 nan 8.230 nan 0.000 0.546 255 Q N 0.358 120.207 119.800 0.081 0.000 2.319 255 Q HA 0.113 4.332 4.340 -0.201 0.000 0.202 255 Q C 0.250 176.283 176.000 0.055 0.000 0.896 255 Q CA 0.203 56.046 55.803 0.068 0.000 0.942 255 Q CB -0.371 28.404 28.738 0.062 0.000 1.083 255 Q HN 0.737 nan 8.270 nan 0.000 0.510 256 D N 1.581 122.014 120.400 0.055 0.000 2.488 256 D HA -0.041 4.478 4.640 -0.201 0.000 0.238 256 D C -1.503 174.827 176.300 0.049 0.000 1.138 256 D CA -1.159 52.869 54.000 0.047 0.000 0.873 256 D CB 1.254 42.080 40.800 0.043 0.000 1.183 256 D HN -0.145 nan 8.370 nan 0.000 0.458 257 P HA -0.203 nan 4.420 nan 0.000 0.217 257 P C 1.174 178.509 177.300 0.057 0.000 1.151 257 P CA 1.831 64.956 63.100 0.040 0.000 0.849 257 P CB -0.110 31.611 31.700 0.036 0.000 0.787 258 T N -4.002 110.606 114.554 0.090 0.000 3.023 258 T HA -0.036 4.194 4.350 -0.201 0.000 0.266 258 T C 1.722 176.529 174.700 0.179 0.000 1.093 258 T CA 0.653 62.858 62.100 0.175 0.000 1.129 258 T CB -0.811 68.176 68.868 0.198 0.000 0.899 258 T HN -0.112 nan 8.240 nan 0.000 0.491 259 I N 1.300 121.923 120.570 0.089 0.000 2.353 259 I HA 0.019 4.069 4.170 -0.201 0.000 0.248 259 I C 2.450 178.485 176.117 -0.138 0.000 1.119 259 I CA 0.958 62.262 61.300 0.006 0.000 1.417 259 I CB -0.782 37.279 38.000 0.102 0.000 1.078 259 I HN 0.246 nan 8.210 nan 0.000 0.421 260 K N 0.788 121.152 120.400 -0.060 0.000 2.097 260 K HA -0.195 4.004 4.320 -0.201 0.000 0.206 260 K C 1.890 178.399 176.600 -0.152 0.000 1.049 260 K CA 0.994 57.225 56.287 -0.094 0.000 0.933 260 K CB -0.249 32.236 32.500 -0.025 0.000 0.717 260 K HN 0.438 nan 8.250 nan 0.000 0.442 261 E N 0.855 121.000 120.200 -0.091 0.000 2.031 261 E HA -0.188 4.042 4.350 -0.201 0.000 0.193 261 E C 2.029 178.470 176.600 -0.265 0.000 0.994 261 E CA 0.780 57.139 56.400 -0.068 0.000 0.800 261 E CB -0.042 29.724 29.700 0.111 0.000 0.752 261 E HN 0.064 nan 8.360 nan 0.000 0.447 262 L N 1.787 122.694 121.223 -0.527 0.000 2.042 262 L HA -0.220 3.999 4.340 -0.201 0.000 0.210 262 L C 2.239 178.567 176.870 -0.902 0.000 1.076 262 L CA 2.284 56.516 54.840 -1.013 0.000 0.749 262 L CB -0.594 40.705 42.059 -1.267 0.000 0.893 262 L HN 0.238 nan 8.230 nan 0.000 0.432 263 E N -1.384 118.228 120.200 -0.981 0.000 2.077 263 E HA -0.244 3.985 4.350 -0.201 0.000 0.193 263 E C 2.225 178.566 176.600 -0.430 0.000 0.989 263 E CA 1.272 57.078 56.400 -0.990 0.000 0.800 263 E CB -0.199 29.105 29.700 -0.660 0.000 0.746 263 E HN 0.592 nan 8.360 nan 0.000 0.452 264 S N 0.029 115.547 115.700 -0.302 0.000 2.368 264 S HA -0.111 4.238 4.470 -0.201 0.000 0.224 264 S C 2.028 176.539 174.600 -0.149 0.000 1.029 264 S CA 1.078 59.178 58.200 -0.165 0.000 0.988 264 S CB -0.306 62.829 63.200 -0.109 0.000 0.838 264 S HN 0.371 nan 8.310 nan 0.000 0.462 265 I N 1.409 121.867 120.570 -0.188 0.000 2.179 265 I HA -0.148 3.901 4.170 -0.201 0.000 0.242 265 I C 2.233 178.256 176.117 -0.156 0.000 1.088 265 I CA 0.967 62.184 61.300 -0.139 0.000 1.357 265 I CB -0.322 37.582 38.000 -0.160 0.000 1.051 265 I HN 0.336 nan 8.210 nan 0.000 0.409 266 I N 0.434 120.866 120.570 -0.230 0.000 2.226 266 I HA -0.228 3.821 4.170 -0.201 0.000 0.245 266 I C 2.653 178.723 176.117 -0.078 0.000 1.100 266 I CA 1.552 62.759 61.300 -0.155 0.000 1.374 266 I CB -1.056 36.869 38.000 -0.124 0.000 1.057 266 I HN 0.184 nan 8.210 nan 0.000 0.413 267 S N 0.955 116.609 115.700 -0.076 0.000 2.382 267 S HA -0.193 4.156 4.470 -0.201 0.000 0.228 267 S C 1.855 176.438 174.600 -0.030 0.000 1.027 267 S CA 1.466 59.647 58.200 -0.031 0.000 0.991 267 S CB -0.224 62.960 63.200 -0.028 0.000 0.823 267 S HN 0.388 nan 8.310 nan 0.000 0.469 268 K N 1.949 122.324 120.400 -0.041 0.000 2.432 268 K HA 0.092 4.291 4.320 -0.201 0.000 0.196 268 K C 1.510 178.099 176.600 -0.018 0.000 1.038 268 K CA 0.854 57.126 56.287 -0.025 0.000 0.986 268 K CB -0.122 32.364 32.500 -0.022 0.000 0.782 268 K HN 0.147 nan 8.250 nan 0.000 0.485 269 R N 0.613 121.098 120.500 -0.025 0.000 2.310 269 R HA 0.158 4.377 4.340 -0.201 0.000 0.202 269 R C -0.304 175.987 176.300 -0.016 0.000 0.933 269 R CA 0.592 56.681 56.100 -0.018 0.000 1.054 269 R CB -0.492 29.790 30.300 -0.030 0.000 0.985 269 R HN 0.403 nan 8.270 nan 0.000 0.489 270 N N 0.280 118.972 118.700 -0.014 0.000 2.815 270 N HA -0.145 4.474 4.740 -0.201 0.000 0.248 270 N C -1.237 174.268 175.510 -0.009 0.000 1.110 270 N CA 0.211 53.255 53.050 -0.009 0.000 0.699 270 N CB -0.855 37.627 38.487 -0.008 0.000 1.040 270 N HN 0.175 nan 8.380 nan 0.000 0.555 271 I N 0.722 121.287 120.570 -0.008 0.000 2.545 271 I HA 0.208 4.257 4.170 -0.201 0.000 0.292 271 I C 0.332 176.461 176.117 0.020 0.000 1.040 271 I CA -0.712 60.587 61.300 -0.003 0.000 1.068 271 I CB 1.816 39.809 38.000 -0.012 0.000 1.251 271 I HN 0.031 nan 8.210 nan 0.000 0.424 272 Q N 3.718 123.530 119.800 0.019 0.000 2.340 272 Q HA 0.344 4.563 4.340 -0.201 0.000 0.249 272 Q C -1.228 174.826 176.000 0.090 0.000 0.957 272 Q CA -0.115 55.712 55.803 0.040 0.000 0.882 272 Q CB 1.555 30.296 28.738 0.006 0.000 1.235 272 Q HN 0.403 nan 8.270 nan 0.000 0.439 273 F N 0.730 120.648 119.950 -0.054 0.000 2.495 273 F HA 0.499 4.902 4.527 -0.207 0.000 0.327 273 F C -0.554 175.220 175.800 -0.043 0.000 1.103 273 F CA -0.436 57.527 58.000 -0.061 0.000 0.949 273 F CB 1.857 40.816 39.000 -0.069 0.000 1.142 273 F HN 0.417 nan 8.300 nan 0.000 0.457 274 S N 4.934 120.078 115.700 -0.927 0.000 2.548 274 S HA 0.763 5.112 4.470 -0.201 0.000 0.286 274 S C -1.638 172.377 174.600 -0.975 0.000 1.098 274 S CA -0.482 57.314 58.200 -0.674 0.000 0.930 274 S CB 1.265 64.263 63.200 -0.336 0.000 1.070 274 S HN 0.953 nan 8.310 nan 0.000 0.480 275 c N 4.330 122.641 118.600 -0.482 0.000 2.698 275 c HA 0.858 5.307 4.570 -0.201 0.000 0.309 275 c C -1.859 172.194 174.090 -0.063 0.000 1.186 275 c CA -0.549 55.622 56.329 -0.264 0.000 1.474 275 c CB 1.175 43.637 42.510 -0.080 0.000 2.020 275 c HN 0.899 nan 8.230 nan 0.000 0.474 276 K N 4.187 124.598 120.400 0.018 0.000 2.468 276 K HA 0.404 4.604 4.320 -0.201 0.000 0.252 276 K C -1.092 175.448 176.600 -0.099 0.000 0.932 276 K CA -0.497 55.771 56.287 -0.032 0.000 0.794 276 K CB 1.649 34.112 32.500 -0.061 0.000 1.241 276 K HN 0.728 nan 8.250 nan 0.000 0.428 277 N N 2.278 120.850 118.700 -0.214 0.000 2.520 277 N HA 0.262 4.881 4.740 -0.201 0.000 0.273 277 N C -0.255 174.915 175.510 -0.567 0.000 1.155 277 N CA 0.025 52.830 53.050 -0.409 0.000 0.967 277 N CB 1.119 39.073 38.487 -0.888 0.000 1.092 277 N HN 0.415 nan 8.380 nan 0.000 0.457 278 I N 3.446 123.734 120.570 -0.469 0.000 2.388 278 I HA 0.102 4.151 4.170 -0.201 0.000 0.281 278 I C 0.359 176.216 176.117 -0.433 0.000 1.046 278 I CA -0.508 60.504 61.300 -0.481 0.000 1.187 278 I CB 0.362 38.031 38.000 -0.551 0.000 1.351 278 I HN 0.492 nan 8.210 nan 0.000 0.472 279 Y N 4.110 124.178 120.300 -0.387 0.000 2.200 279 Y HA -0.112 4.320 4.550 -0.198 0.000 0.290 279 Y C 1.990 177.784 175.900 -0.177 0.000 1.137 279 Y CA 0.920 58.727 58.100 -0.489 0.000 1.163 279 Y CB -0.028 38.188 38.460 -0.407 0.000 0.988 279 Y HN 0.572 nan 8.280 nan 0.000 0.518 280 R N 1.128 121.656 120.500 0.046 0.000 2.443 280 R HA 0.320 4.539 4.340 -0.201 0.000 0.287 280 R C -2.488 173.851 176.300 0.065 0.000 1.425 280 R CA -1.730 54.404 56.100 0.056 0.000 1.300 280 R CB -0.903 nan 30.300 nan 0.000 1.129 280 R HN 0.034 nan 8.270 nan 0.000 0.577 281 P HA -0.224 nan 4.420 nan 0.000 0.220 281 P C 0.492 177.880 177.300 0.147 0.000 1.148 281 P CA 1.417 64.579 63.100 0.104 0.000 0.803 281 P CB 0.338 32.071 31.700 0.055 0.000 0.782 282 D N 0.664 121.118 120.400 0.089 0.000 2.117 282 D HA -0.200 4.319 4.640 -0.201 0.000 0.198 282 D C 1.900 178.236 176.300 0.060 0.000 0.982 282 D CA 1.090 55.130 54.000 0.066 0.000 0.828 282 D CB -0.515 40.310 40.800 0.042 0.000 0.967 282 D HN 0.203 nan 8.370 nan 0.000 0.464 283 K N -0.409 120.031 120.400 0.066 0.000 2.103 283 K HA -0.111 4.089 4.320 -0.201 0.000 0.204 283 K C 2.181 178.822 176.600 0.068 0.000 1.052 283 K CA 0.339 56.657 56.287 0.051 0.000 0.945 283 K CB -0.281 32.245 32.500 0.044 0.000 0.722 283 K HN 0.035 nan 8.250 nan 0.000 0.443 284 F N 1.872 121.793 119.950 -0.049 0.000 2.046 284 F HA -0.238 4.167 4.527 -0.204 0.000 0.297 284 F C 1.700 177.485 175.800 -0.025 0.000 1.123 284 F CA 1.521 59.474 58.000 -0.079 0.000 1.199 284 F CB -0.511 38.405 39.000 -0.140 0.000 0.972 284 F HN -0.040 nan 8.300 nan 0.000 0.474 285 L N -0.042 121.100 121.223 -0.134 0.000 2.079 285 L HA -0.264 3.955 4.340 -0.201 0.000 0.210 285 L C 2.556 179.331 176.870 -0.158 0.000 1.081 285 L CA 1.864 56.594 54.840 -0.182 0.000 0.752 285 L CB -0.697 41.367 42.059 0.009 0.000 0.896 285 L HN 0.317 nan 8.230 nan 0.000 0.433 286 Q N -0.416 119.332 119.800 -0.088 0.000 2.084 286 Q HA -0.186 4.033 4.340 -0.201 0.000 0.202 286 Q C 2.293 178.238 176.000 -0.093 0.000 0.978 286 Q CA 2.125 57.888 55.803 -0.068 0.000 0.844 286 Q CB -0.561 28.159 28.738 -0.031 0.000 0.898 286 Q HN 0.519 nan 8.270 nan 0.000 0.426 287 c N -1.038 117.491 118.600 -0.117 0.000 2.425 287 c HA -0.048 4.401 4.570 -0.201 0.000 0.277 287 c C 2.604 176.597 174.090 -0.161 0.000 1.280 287 c CA 0.721 56.978 56.329 -0.119 0.000 1.744 287 c CB -1.004 41.450 42.510 -0.094 0.000 1.989 287 c HN 0.374 nan 8.230 nan 0.000 0.491 288 V N 1.144 120.892 119.914 -0.277 0.000 2.343 288 V HA -0.239 3.760 4.120 -0.201 0.000 0.247 288 V C 2.369 178.384 176.094 -0.133 0.000 1.051 288 V CA 1.903 64.068 62.300 -0.226 0.000 1.036 288 V CB -0.576 31.073 31.823 -0.290 0.000 0.654 288 V HN 0.597 nan 8.190 nan 0.000 0.451 289 K N 0.605 120.934 120.400 -0.118 0.000 2.228 289 K HA 0.030 4.229 4.320 -0.201 0.000 0.202 289 K C 1.097 177.660 176.600 -0.063 0.000 1.051 289 K CA 1.206 57.445 56.287 -0.081 0.000 0.960 289 K CB -0.222 32.239 32.500 -0.065 0.000 0.743 289 K HN 0.631 nan 8.250 nan 0.000 0.458 290 N N 0.892 119.554 118.700 -0.063 0.000 2.733 290 N HA 0.236 4.855 4.740 -0.201 0.000 0.271 290 N C -2.453 173.031 175.510 -0.044 0.000 1.720 290 N CA -0.955 52.068 53.050 -0.045 0.000 0.803 290 N CB 0.545 39.010 38.487 -0.038 0.000 1.208 290 N HN -0.042 nan 8.380 nan 0.000 0.498 291 P HA 0.465 nan 4.420 nan 0.000 0.260 291 P C 0.524 177.810 177.300 -0.023 0.000 1.172 291 P CA 1.904 64.985 63.100 -0.033 0.000 0.760 291 P CB -0.747 nan 31.700 nan 0.000 0.773 292 E N -0.323 119.866 120.200 -0.020 0.000 9.216 292 E HA 0.331 4.561 4.350 -0.201 0.000 0.459 292 E C 0.405 176.996 176.600 -0.015 0.000 1.406 292 E CA 1.375 57.766 56.400 -0.014 0.000 2.442 292 E CB -2.362 nan 29.700 nan 0.000 1.033 292 E HN 2.496 nan 8.360 nan 0.000 0.376 293 D N -0.666 119.727 120.400 -0.012 0.000 5.791 293 D HA 0.613 5.133 4.640 -0.201 0.000 0.232 293 D C 0.861 177.153 176.300 -0.013 0.000 1.696 293 D CA 1.819 55.812 54.000 -0.012 0.000 1.436 293 D CB -2.055 nan 40.800 nan 0.000 0.597 293 D HN 3.173 nan 8.370 nan 0.000 0.322 294 S N -0.957 114.736 115.700 -0.011 0.000 4.080 294 S HA 0.386 4.736 4.470 -0.201 0.000 0.627 294 S C 2.070 176.664 174.600 -0.010 0.000 1.977 294 S CA 2.180 60.374 58.200 -0.010 0.000 4.141 294 S CB -1.644 nan 63.200 nan 0.000 0.213 294 S HN 2.657 nan 8.310 nan 0.000 0.596 295 S N -0.173 115.521 115.700 -0.010 0.000 2.573 295 S HA 0.557 4.907 4.470 -0.201 0.000 0.244 295 S C 0.574 175.170 174.600 -0.007 0.000 0.984 295 S CA 0.729 58.923 58.200 -0.009 0.000 1.001 295 S CB -0.629 nan 63.200 nan 0.000 0.788 295 S HN 1.270 nan 8.310 nan 0.000 0.456 296 c N 0.000 118.595 118.600 -0.009 0.000 2.653 296 c HA 0.000 4.449 4.570 -0.201 0.000 0.325 296 c CA 0.000 56.324 56.329 -0.008 0.000 1.963 296 c CB 0.000 42.500 42.510 -0.016 0.000 2.134 296 c HN 0.000 nan 8.230 nan 0.000 0.568