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 2ef1_1_A DATA FIRST_RESID 45 DATA SEQUENCE RWRQTWSGPG TTKRFPETVL ARcVKYTEIH PEMRHVDcQS VWDAFKGAFI DATA SEQUENCE SKHPcNITEE DYQPLMKLGT QTVPcNKILL WSRIKDLAHQ FTQVQRDMFT DATA SEQUENCE LEDTLLGYLA DDLTWcGEFN TSKINYQScP DWRKDcSNNP VSVFWKTVSR DATA SEQUENCE RFAEAAcDVV HVMLNGSRSK IFDKNSTFGS VEVHNLQPEK VQTLEAWVIH DATA SEQUENCE GGREDSRDLc QDPTIKELES IISKRNIQFS cKNIYRPDKF LQCVKNP 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 0.000 176.044 176.300 -0.427 0.000 0.893 45 R CA 0.000 55.861 56.100 -0.399 0.000 0.921 45 R CB 0.000 29.925 30.300 -0.625 0.000 0.687 46 W N 2.065 123.396 121.300 0.052 0.000 2.599 46 W HA 0.400 5.061 4.660 0.001 0.000 0.396 46 W C -0.054 176.490 176.519 0.043 0.000 0.944 46 W CA -0.903 56.471 57.345 0.048 0.000 2.042 46 W CB 0.486 29.992 29.460 0.077 0.000 1.184 46 W HN 0.015 nan 8.180 nan 0.000 0.604 47 R N 2.565 123.173 120.500 0.181 0.000 2.458 47 R HA 0.061 4.402 4.340 0.002 0.000 0.303 47 R C 0.261 176.546 176.300 -0.025 0.000 1.013 47 R CA 0.585 56.751 56.100 0.109 0.000 1.026 47 R CB 0.562 30.913 30.300 0.085 0.000 0.948 47 R HN 0.144 nan 8.270 nan 0.000 0.417 48 Q N 1.885 121.581 119.800 -0.173 0.000 2.306 48 Q HA 0.145 4.486 4.340 0.002 0.000 0.241 48 Q C -0.122 175.516 176.000 -0.602 0.000 0.948 48 Q CA -0.343 55.201 55.803 -0.432 0.000 0.886 48 Q CB 1.538 29.819 28.738 -0.762 0.000 1.227 48 Q HN 0.680 nan 8.270 nan 0.000 0.457 49 T N -1.477 112.807 114.554 -0.450 0.000 2.806 49 T HA 0.413 4.764 4.350 0.002 0.000 0.290 49 T C -0.758 173.710 174.700 -0.386 0.000 0.966 49 T CA -0.676 61.237 62.100 -0.310 0.000 1.060 49 T CB 0.401 69.193 68.868 -0.127 0.000 0.927 49 T HN 0.460 nan 8.240 nan 0.000 0.485 50 W N 1.306 122.613 121.300 0.012 0.000 2.367 50 W HA 0.503 5.164 4.660 0.002 0.000 0.369 50 W C 1.481 177.992 176.519 -0.013 0.000 1.276 50 W CA -1.108 56.234 57.345 -0.005 0.000 1.415 50 W CB 1.027 30.475 29.460 -0.020 0.000 1.306 50 W HN 0.611 nan 8.180 nan 0.000 0.669 51 S N -0.069 115.788 115.700 0.262 0.000 2.503 51 S HA 0.141 4.612 4.470 0.002 0.000 0.217 51 S C 0.661 175.306 174.600 0.075 0.000 0.999 51 S CA 0.177 58.445 58.200 0.114 0.000 0.914 51 S CB -0.150 63.087 63.200 0.062 0.000 0.782 51 S HN 0.548 nan 8.310 nan 0.000 0.520 52 G N 2.740 111.591 108.800 0.086 0.000 2.502 52 G HA2 0.510 4.471 3.960 0.002 0.000 0.305 52 G HA3 0.510 4.471 3.960 0.002 0.000 0.305 52 G C -2.860 172.069 174.900 0.048 0.000 1.190 52 G CA -1.636 43.485 45.100 0.035 0.000 0.933 52 G HN 0.036 nan 8.290 nan 0.000 0.503 53 P HA 0.157 nan 4.420 nan 0.000 0.269 53 P C 0.636 177.955 177.300 0.031 0.000 1.209 53 P CA 0.055 63.178 63.100 0.038 0.000 0.776 53 P CB 0.925 32.645 31.700 0.032 0.000 0.876 54 G N 1.638 110.474 108.800 0.062 0.000 2.640 54 G HA2 0.201 4.162 3.960 0.002 0.000 0.269 54 G HA3 0.201 4.162 3.960 0.002 0.000 0.269 54 G C -0.315 174.596 174.900 0.019 0.000 1.267 54 G CA -0.329 44.806 45.100 0.059 0.000 0.979 54 G HN 0.457 nan 8.290 nan 0.000 0.513 55 T N 0.822 115.348 114.554 -0.047 0.000 2.946 55 T HA 0.214 4.565 4.350 0.002 0.000 0.311 55 T C 0.807 175.575 174.700 0.112 0.000 1.063 55 T CA 0.335 62.361 62.100 -0.122 0.000 1.139 55 T CB 0.301 68.926 68.868 -0.404 0.000 0.994 55 T HN 0.474 nan 8.240 nan 0.000 0.547 56 T N 4.868 119.487 114.554 0.107 0.000 2.871 56 T HA 0.080 4.431 4.350 0.002 0.000 0.296 56 T C 0.836 175.758 174.700 0.370 0.000 0.998 56 T CA -0.318 61.916 62.100 0.222 0.000 1.162 56 T CB 0.046 69.055 68.868 0.236 0.000 0.947 56 T HN 0.571 nan 8.240 nan 0.000 0.536 57 K N 3.520 124.092 120.400 0.286 0.000 2.527 57 K HA 0.014 4.335 4.320 0.002 0.000 0.278 57 K C 0.272 176.985 176.600 0.188 0.000 0.981 57 K CA -0.379 56.023 56.287 0.193 0.000 1.009 57 K CB 0.392 32.919 32.500 0.046 0.000 0.895 57 K HN 0.494 nan 8.250 nan 0.000 0.493 58 R N 0.604 121.185 120.500 0.136 0.000 3.770 58 R HA -0.223 4.118 4.340 0.002 0.000 0.305 58 R C 0.646 177.007 176.300 0.103 0.000 1.184 58 R CA 0.984 57.131 56.100 0.079 0.000 0.823 58 R CB -2.622 27.682 30.300 0.006 0.000 1.285 58 R HN 0.884 nan 8.270 nan 0.000 0.499 59 F N 2.033 122.039 119.950 0.092 0.000 2.065 59 F HA -0.112 4.416 4.527 0.002 0.000 0.298 59 F C -0.613 175.002 175.800 -0.307 0.000 1.112 59 F CA 1.969 59.944 58.000 -0.041 0.000 1.212 59 F CB -0.972 38.057 39.000 0.049 0.000 0.975 59 F HN 0.048 nan 8.300 nan 0.000 0.476 60 P HA -0.180 nan 4.420 nan 0.000 0.214 60 P C 1.358 178.094 177.300 -0.940 0.000 1.163 60 P CA 2.323 64.734 63.100 -1.149 0.000 0.883 60 P CB -0.060 31.330 31.700 -0.517 0.000 0.788 61 E N -1.174 118.739 120.200 -0.478 0.000 2.118 61 E HA -0.133 4.218 4.350 0.002 0.000 0.195 61 E C 1.941 178.346 176.600 -0.324 0.000 0.992 61 E CA 1.663 57.860 56.400 -0.339 0.000 0.804 61 E CB -1.249 28.342 29.700 -0.182 0.000 0.741 61 E HN 0.258 nan 8.360 nan 0.000 0.458 62 T N -0.082 114.275 114.554 -0.327 0.000 2.812 62 T HA -0.090 4.261 4.350 0.002 0.000 0.264 62 T C 2.015 176.516 174.700 -0.332 0.000 1.042 62 T CA 1.047 62.995 62.100 -0.253 0.000 1.140 62 T CB -0.262 68.512 68.868 -0.157 0.000 0.870 62 T HN -0.023 nan 8.240 nan 0.000 0.445 63 V N 1.582 121.134 119.914 -0.603 0.000 2.343 63 V HA -0.120 4.001 4.120 0.002 0.000 0.247 63 V C 2.484 178.385 176.094 -0.322 0.000 1.051 63 V CA 1.457 63.432 62.300 -0.542 0.000 1.036 63 V CB -0.703 30.577 31.823 -0.905 0.000 0.654 63 V HN 0.409 nan 8.190 nan 0.000 0.451 64 L N 0.056 121.029 121.223 -0.416 0.000 2.017 64 L HA -0.176 4.165 4.340 0.002 0.000 0.208 64 L C 2.754 179.558 176.870 -0.110 0.000 1.073 64 L CA 1.758 56.458 54.840 -0.234 0.000 0.745 64 L CB -0.847 41.039 42.059 -0.289 0.000 0.894 64 L HN 0.349 nan 8.230 nan 0.000 0.432 65 A N -0.012 122.737 122.820 -0.119 0.000 1.908 65 A HA -0.221 4.100 4.320 0.002 0.000 0.218 65 A C 2.387 179.996 177.584 0.042 0.000 1.181 65 A CA 1.648 53.662 52.037 -0.039 0.000 0.627 65 A CB -0.526 18.445 19.000 -0.050 0.000 0.818 65 A HN 0.331 nan 8.150 nan 0.000 0.445 66 R N -1.289 119.241 120.500 0.051 0.000 2.096 66 R HA -0.148 4.193 4.340 0.002 0.000 0.235 66 R C 2.370 178.851 176.300 0.302 0.000 1.127 66 R CA 1.387 57.624 56.100 0.229 0.000 0.968 66 R CB -0.869 29.509 30.300 0.130 0.000 0.861 66 R HN 0.689 nan 8.270 nan 0.000 0.440 67 c N 0.291 118.981 118.600 0.150 0.000 2.446 67 c HA -0.033 4.538 4.570 0.002 0.000 0.277 67 c C 2.625 176.794 174.090 0.133 0.000 1.275 67 c CA 0.488 56.898 56.329 0.136 0.000 1.727 67 c CB -0.713 41.843 42.510 0.077 0.000 2.010 67 c HN 0.267 nan 8.230 nan 0.000 0.486 68 V N 1.398 121.364 119.914 0.087 0.000 2.295 68 V HA -0.204 3.917 4.120 0.002 0.000 0.246 68 V C 2.587 178.727 176.094 0.077 0.000 1.049 68 V CA 2.514 64.851 62.300 0.063 0.000 1.024 68 V CB -0.808 31.034 31.823 0.031 0.000 0.648 68 V HN 0.639 nan 8.190 nan 0.000 0.447 69 K N -0.557 119.908 120.400 0.108 0.000 2.063 69 K HA -0.249 4.072 4.320 0.002 0.000 0.208 69 K C 2.122 178.752 176.600 0.050 0.000 1.048 69 K CA 1.954 58.299 56.287 0.097 0.000 0.928 69 K CB -0.622 31.981 32.500 0.172 0.000 0.713 69 K HN 0.484 nan 8.250 nan 0.000 0.442 70 Y N 1.404 121.671 120.300 -0.055 0.000 2.097 70 Y HA -0.259 4.291 4.550 0.001 0.000 0.282 70 Y C 2.329 178.216 175.900 -0.022 0.000 1.152 70 Y CA 2.698 60.691 58.100 -0.180 0.000 1.136 70 Y CB -0.737 37.558 38.460 -0.274 0.000 0.975 70 Y HN 0.373 nan 8.280 nan 0.000 0.498 71 T N -2.160 112.473 114.554 0.131 0.000 3.007 71 T HA -0.195 4.156 4.350 0.002 0.000 0.270 71 T C 1.655 176.349 174.700 -0.010 0.000 1.107 71 T CA 1.427 63.565 62.100 0.063 0.000 1.118 71 T CB -0.414 68.486 68.868 0.053 0.000 0.889 71 T HN 0.621 nan 8.240 nan 0.000 0.506 72 E N 0.845 121.029 120.200 -0.027 0.000 2.112 72 E HA 0.018 4.369 4.350 0.002 0.000 0.190 72 E C 1.955 178.492 176.600 -0.105 0.000 0.979 72 E CA 0.660 57.032 56.400 -0.046 0.000 0.814 72 E CB -0.154 29.531 29.700 -0.026 0.000 0.762 72 E HN 0.632 nan 8.360 nan 0.000 0.460 73 I N 0.224 120.685 120.570 -0.182 0.000 3.059 73 I HA -0.061 4.110 4.170 0.002 0.000 0.270 73 I C 0.550 176.367 176.117 -0.499 0.000 1.238 73 I CA 0.453 61.561 61.300 -0.319 0.000 1.478 73 I CB 0.068 37.838 38.000 -0.384 0.000 1.097 73 I HN 0.083 nan 8.210 nan 0.000 0.455 74 H N 2.203 121.087 119.070 -0.311 0.000 2.645 74 H HA 0.206 4.762 4.556 0.001 0.000 0.257 74 H C -1.665 173.598 175.328 -0.109 0.000 1.269 74 H CA -1.538 54.367 56.048 -0.238 0.000 1.409 74 H CB 0.965 30.498 29.762 -0.381 0.000 1.434 74 H HN 0.016 nan 8.280 nan 0.000 0.505 75 P HA -0.230 nan 4.420 nan 0.000 0.217 75 P C 1.400 178.744 177.300 0.074 0.000 1.148 75 P CA 1.193 64.308 63.100 0.024 0.000 0.828 75 P CB 0.381 32.084 31.700 0.006 0.000 0.783 76 E N -0.607 119.654 120.200 0.102 0.000 2.401 76 E HA -0.140 4.211 4.350 0.002 0.000 0.199 76 E C 1.191 177.918 176.600 0.211 0.000 1.023 76 E CA 0.969 57.454 56.400 0.142 0.000 0.859 76 E CB -0.552 29.228 29.700 0.133 0.000 0.780 76 E HN 0.237 nan 8.360 nan 0.000 0.523 77 M N 0.402 120.080 119.600 0.130 0.000 2.405 77 M HA 0.219 4.700 4.480 0.002 0.000 0.292 77 M C 1.254 177.436 176.300 -0.198 0.000 1.111 77 M CA -0.119 55.167 55.300 -0.023 0.000 0.979 77 M CB 0.226 32.861 32.600 0.059 0.000 1.426 77 M HN -0.007 nan 8.290 nan 0.000 0.509 78 R N 0.618 121.105 120.500 -0.022 0.000 2.200 78 R HA -0.134 4.207 4.340 0.002 0.000 0.234 78 R C 1.792 178.067 176.300 -0.040 0.000 1.127 78 R CA 1.168 57.258 56.100 -0.017 0.000 0.989 78 R CB -0.768 29.556 30.300 0.040 0.000 0.869 78 R HN 0.620 nan 8.270 nan 0.000 0.459 79 H N -0.577 118.519 119.070 0.043 0.000 2.518 79 H HA 0.045 4.602 4.556 0.003 0.000 0.289 79 H C 0.429 175.781 175.328 0.040 0.000 1.051 79 H CA 0.183 56.253 56.048 0.036 0.000 1.280 79 H CB -0.575 29.206 29.762 0.031 0.000 1.380 79 H HN -0.164 nan 8.280 nan 0.000 0.566 80 V N 2.616 122.302 119.914 -0.380 0.000 2.572 80 V HA -0.055 4.066 4.120 0.002 0.000 0.291 80 V C 0.064 176.133 176.094 -0.042 0.000 1.039 80 V CA 0.148 62.338 62.300 -0.183 0.000 1.055 80 V CB 1.044 32.743 31.823 -0.207 0.000 0.969 80 V HN 0.316 nan 8.190 nan 0.000 0.482 81 D N 3.407 123.812 120.400 0.009 0.000 2.443 81 D HA 0.248 4.889 4.640 0.002 0.000 0.221 81 D C 0.839 177.166 176.300 0.045 0.000 1.097 81 D CA -0.314 53.704 54.000 0.030 0.000 0.865 81 D CB 0.938 41.762 40.800 0.040 0.000 1.034 81 D HN 0.548 nan 8.370 nan 0.000 0.511 82 c N 2.821 121.449 118.600 0.047 0.000 2.410 82 c HA -0.131 4.440 4.570 0.002 0.000 0.281 82 c C 2.368 176.525 174.090 0.113 0.000 1.318 82 c CA 0.633 57.005 56.329 0.071 0.000 1.776 82 c CB -0.816 41.726 42.510 0.053 0.000 1.942 82 c HN 0.745 nan 8.230 nan 0.000 0.508 83 Q N 0.799 120.658 119.800 0.098 0.000 2.083 83 Q HA -0.143 4.198 4.340 0.002 0.000 0.198 83 Q C 2.229 178.308 176.000 0.132 0.000 0.969 83 Q CA 1.816 57.699 55.803 0.133 0.000 0.838 83 Q CB -0.077 28.716 28.738 0.092 0.000 0.900 83 Q HN 0.631 nan 8.270 nan 0.000 0.436 84 S N 0.100 115.851 115.700 0.085 0.000 2.359 84 S HA -0.146 4.325 4.470 0.002 0.000 0.224 84 S C 2.012 176.654 174.600 0.070 0.000 1.035 84 S CA 1.350 59.584 58.200 0.058 0.000 1.018 84 S CB -0.385 62.842 63.200 0.045 0.000 0.876 84 S HN 0.266 nan 8.310 nan 0.000 0.448 85 V N 1.571 121.546 119.914 0.102 0.000 2.231 85 V HA -0.255 3.866 4.120 0.002 0.000 0.248 85 V C 1.951 178.173 176.094 0.214 0.000 1.054 85 V CA 2.034 64.414 62.300 0.133 0.000 1.015 85 V CB -0.882 31.023 31.823 0.137 0.000 0.638 85 V HN 0.743 nan 8.190 nan 0.000 0.444 86 W N 0.960 122.287 121.300 0.046 0.000 2.338 86 W HA -0.261 4.400 4.660 0.001 0.000 0.304 86 W C 2.150 178.700 176.519 0.051 0.000 1.212 86 W CA 2.024 59.383 57.345 0.023 0.000 1.264 86 W CB -0.220 29.205 29.460 -0.059 0.000 1.142 86 W HN 0.370 nan 8.180 nan 0.000 0.512 87 D N 0.387 120.678 120.400 -0.181 0.000 2.097 87 D HA -0.153 4.488 4.640 0.002 0.000 0.195 87 D C 2.477 178.624 176.300 -0.255 0.000 0.989 87 D CA 2.427 56.245 54.000 -0.304 0.000 0.827 87 D CB -0.526 40.206 40.800 -0.115 0.000 0.966 87 D HN 0.115 nan 8.370 nan 0.000 0.456 88 A N -0.354 122.406 122.820 -0.100 0.000 1.930 88 A HA -0.142 4.179 4.320 0.002 0.000 0.217 88 A C 2.006 179.586 177.584 -0.005 0.000 1.175 88 A CA 0.811 52.818 52.037 -0.051 0.000 0.627 88 A CB -0.833 18.167 19.000 -0.001 0.000 0.815 88 A HN 0.271 nan 8.150 nan 0.000 0.443 89 F N 0.703 120.558 119.950 -0.158 0.000 2.075 89 F HA -0.101 4.427 4.527 0.002 0.000 0.297 89 F C 2.174 177.864 175.800 -0.183 0.000 1.113 89 F CA 1.870 59.821 58.000 -0.081 0.000 1.218 89 F CB -0.500 38.465 39.000 -0.058 0.000 0.984 89 F HN 0.237 nan 8.300 nan 0.000 0.472 90 K N -0.287 119.861 120.400 -0.421 0.000 2.063 90 K HA -0.124 4.197 4.320 0.002 0.000 0.208 90 K C 2.261 178.511 176.600 -0.584 0.000 1.048 90 K CA 1.414 57.242 56.287 -0.764 0.000 0.928 90 K CB -0.822 30.947 32.500 -1.219 0.000 0.713 90 K HN 0.376 nan 8.250 nan 0.000 0.442 91 G N -0.029 108.556 108.800 -0.358 0.000 2.470 91 G HA2 -0.211 3.750 3.960 0.002 0.000 0.220 91 G HA3 -0.211 3.750 3.960 0.002 0.000 0.220 91 G C 1.429 176.205 174.900 -0.207 0.000 1.121 91 G CA 0.767 45.709 45.100 -0.263 0.000 0.766 91 G HN 0.420 nan 8.290 nan 0.000 0.553 92 A N 0.495 123.225 122.820 -0.151 0.000 2.014 92 A HA 0.244 4.565 4.320 0.002 0.000 0.218 92 A C 1.917 179.450 177.584 -0.085 0.000 1.163 92 A CA 1.521 53.423 52.037 -0.224 0.000 0.652 92 A CB -0.300 18.346 19.000 -0.590 0.000 0.808 92 A HN 0.833 nan 8.150 nan 0.000 0.449 93 F N -3.113 116.789 119.950 -0.080 0.000 2.834 93 F HA 0.495 5.022 4.527 0.001 0.000 0.332 93 F C 0.090 175.909 175.800 0.033 0.000 1.056 93 F CA -1.143 56.865 58.000 0.014 0.000 1.178 93 F CB 0.239 39.338 39.000 0.165 0.000 1.037 93 F HN -0.186 nan 8.300 nan 0.000 0.580 94 I N 2.182 122.294 120.570 -0.764 0.000 2.692 94 I HA 0.020 4.191 4.170 0.002 0.000 0.284 94 I C 1.658 177.660 176.117 -0.192 0.000 1.159 94 I CA 0.703 61.704 61.300 -0.498 0.000 1.423 94 I CB 0.736 38.408 38.000 -0.547 0.000 1.380 94 I HN 0.546 nan 8.210 nan 0.000 0.580 95 S N 3.196 118.842 115.700 -0.091 0.000 3.380 95 S HA -0.187 4.284 4.470 0.002 0.000 0.300 95 S C 0.184 174.791 174.600 0.012 0.000 1.255 95 S CA 1.278 59.435 58.200 -0.072 0.000 0.963 95 S CB -0.803 62.321 63.200 -0.126 0.000 1.106 95 S HN 0.736 nan 8.310 nan 0.000 0.629 96 K N 0.500 120.973 120.400 0.123 0.000 2.318 96 K HA 0.419 4.740 4.320 0.002 0.000 0.249 96 K C -0.436 176.374 176.600 0.349 0.000 0.942 96 K CA -0.903 55.543 56.287 0.265 0.000 0.808 96 K CB 0.969 33.566 32.500 0.162 0.000 1.189 96 K HN 0.336 nan 8.250 nan 0.000 0.428 97 H N 4.222 123.490 119.070 0.330 0.000 2.975 97 H HA 0.028 4.585 4.556 0.002 0.000 0.303 97 H C -1.643 173.769 175.328 0.141 0.000 1.023 97 H CA -1.442 54.753 56.048 0.245 0.000 1.473 97 H CB 0.871 30.696 29.762 0.105 0.000 1.498 97 H HN 0.303 nan 8.280 nan 0.000 0.549 98 P HA -0.067 nan 4.420 nan 0.000 0.261 98 P C -0.045 176.998 177.300 -0.428 0.000 1.297 98 P CA 0.593 63.507 63.100 -0.310 0.000 0.757 98 P CB -0.247 31.210 31.700 -0.406 0.000 1.149 99 c N -1.225 117.178 118.600 -0.328 0.000 3.385 99 c HA 0.303 4.874 4.570 0.002 0.000 0.288 99 c C 1.084 175.199 174.090 0.042 0.000 1.429 99 c CA -0.239 56.001 56.329 -0.147 0.000 1.778 99 c CB -0.823 41.662 42.510 -0.042 0.000 2.503 99 c HN 0.267 nan 8.230 nan 0.000 0.646 100 N N 1.053 119.800 118.700 0.078 0.000 2.517 100 N HA 0.221 4.962 4.740 0.002 0.000 0.285 100 N C -0.615 174.940 175.510 0.074 0.000 1.528 100 N CA -0.057 53.047 53.050 0.091 0.000 0.892 100 N CB 0.696 39.256 38.487 0.121 0.000 1.356 100 N HN 0.287 nan 8.380 nan 0.000 0.495 101 I N 1.719 122.326 120.570 0.062 0.000 2.519 101 I HA 0.179 4.350 4.170 0.002 0.000 0.287 101 I C 1.349 177.517 176.117 0.085 0.000 1.047 101 I CA 0.058 61.403 61.300 0.076 0.000 1.381 101 I CB 0.847 38.915 38.000 0.113 0.000 1.417 101 I HN 0.041 nan 8.210 nan 0.000 0.540 102 T N 1.000 115.601 114.554 0.078 0.000 2.907 102 T HA 0.439 4.790 4.350 0.002 0.000 0.290 102 T C 0.772 175.548 174.700 0.127 0.000 1.066 102 T CA -0.632 61.518 62.100 0.084 0.000 1.012 102 T CB 1.911 70.809 68.868 0.050 0.000 1.184 102 T HN 0.443 nan 8.240 nan 0.000 0.522 103 E N 0.399 120.666 120.200 0.113 0.000 2.085 103 E HA -0.135 4.216 4.350 0.002 0.000 0.194 103 E C 2.011 178.683 176.600 0.121 0.000 0.994 103 E CA 1.361 57.840 56.400 0.132 0.000 0.801 103 E CB -0.114 29.623 29.700 0.061 0.000 0.743 103 E HN 0.615 nan 8.360 nan 0.000 0.453 104 E N 0.897 121.136 120.200 0.065 0.000 2.160 104 E HA -0.198 4.153 4.350 0.002 0.000 0.195 104 E C 1.524 178.136 176.600 0.019 0.000 0.991 104 E CA 0.944 57.367 56.400 0.038 0.000 0.810 104 E CB -0.275 29.437 29.700 0.021 0.000 0.742 104 E HN 0.360 nan 8.360 nan 0.000 0.466 105 D N -0.286 120.109 120.400 -0.009 0.000 2.182 105 D HA -0.162 4.479 4.640 0.002 0.000 0.201 105 D C 1.481 177.678 176.300 -0.172 0.000 0.986 105 D CA 0.969 54.901 54.000 -0.112 0.000 0.847 105 D CB -0.181 40.507 40.800 -0.186 0.000 0.942 105 D HN 0.378 nan 8.370 nan 0.000 0.467 106 Y N 0.156 120.484 120.300 0.047 0.000 2.482 106 Y HA -0.016 4.535 4.550 0.001 0.000 0.270 106 Y C 2.308 178.196 175.900 -0.020 0.000 1.152 106 Y CA -0.156 57.957 58.100 0.022 0.000 1.292 106 Y CB 0.255 38.728 38.460 0.023 0.000 1.070 106 Y HN -0.163 nan 8.280 nan 0.000 0.528 107 Q N 1.509 121.370 119.800 0.101 0.000 2.112 107 Q HA -0.168 4.173 4.340 0.002 0.000 0.206 107 Q C -0.909 175.110 176.000 0.033 0.000 0.987 107 Q CA 2.141 57.974 55.803 0.051 0.000 0.858 107 Q CB -1.241 27.515 28.738 0.029 0.000 0.905 107 Q HN 0.223 nan 8.270 nan 0.000 0.420 108 P HA -0.138 nan 4.420 nan 0.000 0.216 108 P C 1.171 178.481 177.300 0.018 0.000 1.150 108 P CA 0.936 64.043 63.100 0.011 0.000 0.837 108 P CB -0.115 31.581 31.700 -0.007 0.000 0.786 109 L N -1.621 119.621 121.223 0.033 0.000 2.056 109 L HA -0.105 4.236 4.340 0.002 0.000 0.207 109 L C 2.093 178.964 176.870 0.002 0.000 1.078 109 L CA 1.978 56.829 54.840 0.019 0.000 0.749 109 L CB -1.167 40.899 42.059 0.013 0.000 0.901 109 L HN -0.119 nan 8.230 nan 0.000 0.433 110 M N -0.513 119.092 119.600 0.009 0.000 2.108 110 M HA -0.203 4.278 4.480 0.002 0.000 0.261 110 M C 2.240 178.538 176.300 -0.003 0.000 1.066 110 M CA 1.516 56.806 55.300 -0.017 0.000 1.107 110 M CB -1.238 31.353 32.600 -0.014 0.000 1.356 110 M HN 0.264 nan 8.290 nan 0.000 0.406 111 K N 1.123 121.529 120.400 0.009 0.000 2.001 111 K HA -0.044 4.277 4.320 0.002 0.000 0.208 111 K C 2.006 178.622 176.600 0.026 0.000 1.048 111 K CA 1.230 57.527 56.287 0.016 0.000 0.932 111 K CB -0.677 31.833 32.500 0.015 0.000 0.715 111 K HN 0.347 nan 8.250 nan 0.000 0.437 112 L N -0.014 121.226 121.223 0.027 0.000 2.261 112 L HA -0.130 4.211 4.340 0.002 0.000 0.216 112 L C 2.030 178.923 176.870 0.038 0.000 1.114 112 L CA 1.274 56.138 54.840 0.039 0.000 0.777 112 L CB -0.412 41.669 42.059 0.035 0.000 0.910 112 L HN 0.286 nan 8.230 nan 0.000 0.440 113 G N -1.267 107.543 108.800 0.017 0.000 3.284 113 G HA2 0.037 3.998 3.960 0.002 0.000 0.236 113 G HA3 0.037 3.998 3.960 0.002 0.000 0.236 113 G C 0.467 175.375 174.900 0.013 0.000 1.158 113 G CA -0.221 44.878 45.100 -0.001 0.000 0.774 113 G HN 0.137 nan 8.290 nan 0.000 0.545 114 T N 0.758 115.334 114.554 0.038 0.000 2.933 114 T HA 0.216 4.567 4.350 0.002 0.000 0.306 114 T C -0.101 174.636 174.700 0.062 0.000 1.045 114 T CA 0.715 62.840 62.100 0.041 0.000 1.143 114 T CB 1.028 69.921 68.868 0.042 0.000 1.003 114 T HN 0.422 nan 8.240 nan 0.000 0.540 115 Q N 1.381 121.207 119.800 0.044 0.000 2.320 115 Q HA 0.290 4.631 4.340 0.002 0.000 0.272 115 Q C -1.418 174.594 176.000 0.020 0.000 1.023 115 Q CA -0.602 55.228 55.803 0.044 0.000 0.855 115 Q CB 1.653 30.407 28.738 0.027 0.000 1.367 115 Q HN 0.591 nan 8.270 nan 0.000 0.406 116 T N 2.788 117.344 114.554 0.003 0.000 2.739 116 T HA 0.333 4.684 4.350 0.002 0.000 0.298 116 T C -0.515 174.133 174.700 -0.086 0.000 0.929 116 T CA -0.216 61.869 62.100 -0.026 0.000 1.014 116 T CB 0.401 69.258 68.868 -0.018 0.000 0.914 116 T HN 0.297 nan 8.240 nan 0.000 0.509 117 V N 6.989 126.845 119.914 -0.096 0.000 2.370 117 V HA 0.293 4.414 4.120 0.002 0.000 0.283 117 V C -2.087 173.927 176.094 -0.133 0.000 1.023 117 V CA -2.355 59.816 62.300 -0.214 0.000 0.857 117 V CB 1.159 32.924 31.823 -0.097 0.000 0.985 117 V HN 0.640 nan 8.190 nan 0.000 0.443 118 P HA -0.016 nan 4.420 nan 0.000 0.253 118 P C 1.123 178.440 177.300 0.028 0.000 1.170 118 P CA 0.033 63.139 63.100 0.010 0.000 0.806 118 P CB -0.009 31.757 31.700 0.110 0.000 0.775 119 c N 1.943 120.539 118.600 -0.007 0.000 2.401 119 c HA -0.131 4.440 4.570 0.002 0.000 0.286 119 c C 1.666 175.757 174.090 0.002 0.000 1.332 119 c CA 0.850 57.159 56.329 -0.033 0.000 1.795 119 c CB -1.537 40.945 42.510 -0.047 0.000 1.922 119 c HN 0.555 nan 8.230 nan 0.000 0.520 120 N N 0.211 118.941 118.700 0.050 0.000 2.322 120 N HA 0.009 4.750 4.740 0.002 0.000 0.194 120 N C 0.381 175.974 175.510 0.139 0.000 1.126 120 N CA 0.303 53.397 53.050 0.075 0.000 0.845 120 N CB -0.353 38.178 38.487 0.074 0.000 0.976 120 N HN 0.548 nan 8.380 nan 0.000 0.475 121 K N 0.977 121.485 120.400 0.180 0.000 2.896 121 K HA 0.365 4.686 4.320 0.002 0.000 0.210 121 K C -0.113 176.676 176.600 0.314 0.000 1.116 121 K CA -0.318 56.130 56.287 0.268 0.000 1.050 121 K CB 0.898 33.614 32.500 0.361 0.000 0.812 121 K HN 0.209 nan 8.250 nan 0.000 0.462 122 I N 1.600 122.292 120.570 0.203 0.000 2.396 122 I HA 0.210 4.381 4.170 0.002 0.000 0.292 122 I C -0.401 175.834 176.117 0.196 0.000 0.999 122 I CA -1.173 60.245 61.300 0.196 0.000 1.310 122 I CB 1.173 39.125 38.000 -0.079 0.000 1.404 122 I HN -0.074 nan 8.210 nan 0.000 0.496 123 L N 8.074 129.468 121.223 0.285 0.000 2.316 123 L HA 0.510 4.851 4.340 0.002 0.000 0.280 123 L C -0.855 176.188 176.870 0.288 0.000 1.006 123 L CA -0.103 54.838 54.840 0.168 0.000 0.836 123 L CB 0.895 43.030 42.059 0.127 0.000 1.221 123 L HN 0.418 nan 8.230 nan 0.000 0.418 124 L N 5.089 126.407 121.223 0.158 0.000 2.399 124 L HA 0.622 4.964 4.340 0.002 0.000 0.265 124 L C -0.674 176.237 176.870 0.068 0.000 1.089 124 L CA -0.575 54.356 54.840 0.152 0.000 0.802 124 L CB 1.257 43.395 42.059 0.131 0.000 1.180 124 L HN 0.699 nan 8.230 nan 0.000 0.454 125 W N 0.704 121.941 121.300 -0.106 0.000 3.213 125 W HA 0.598 5.259 4.660 0.001 0.000 0.318 125 W C -1.670 174.737 176.519 -0.188 0.000 1.248 125 W CA -0.964 56.265 57.345 -0.193 0.000 1.187 125 W CB 1.455 30.827 29.460 -0.146 0.000 1.403 125 W HN 0.419 nan 8.180 nan 0.000 0.556 126 S N 1.991 117.659 115.700 -0.053 0.000 2.733 126 S HA 0.460 4.931 4.470 0.002 0.000 0.294 126 S C 0.109 174.776 174.600 0.111 0.000 1.149 126 S CA -0.509 57.604 58.200 -0.145 0.000 1.034 126 S CB 0.463 63.545 63.200 -0.197 0.000 1.015 126 S HN 0.593 nan 8.310 nan 0.000 0.486 127 R N 1.872 122.490 120.500 0.197 0.000 3.322 127 R HA -0.194 4.147 4.340 0.002 0.000 0.253 127 R C -0.342 176.084 176.300 0.209 0.000 0.987 127 R CA 0.901 57.138 56.100 0.228 0.000 0.666 127 R CB -1.747 28.598 30.300 0.075 0.000 1.072 127 R HN 0.555 nan 8.270 nan 0.000 0.447 128 I N -1.146 119.602 120.570 0.298 0.000 2.841 128 I HA 0.065 4.236 4.170 0.002 0.000 0.324 128 I C 1.167 177.125 176.117 -0.264 0.000 1.483 128 I CA -0.314 61.016 61.300 0.049 0.000 0.835 128 I CB 0.265 38.306 38.000 0.068 0.000 1.771 128 I HN 0.125 nan 8.210 nan 0.000 0.590 129 K N 1.277 121.361 120.400 -0.527 0.000 2.000 129 K HA -0.260 4.061 4.320 0.002 0.000 0.218 129 K C 1.530 177.638 176.600 -0.821 0.000 1.053 129 K CA 2.781 58.312 56.287 -1.260 0.000 0.946 129 K CB -0.075 31.997 32.500 -0.714 0.000 0.723 129 K HN 0.655 nan 8.250 nan 0.000 0.446 130 D N 0.903 121.089 120.400 -0.357 0.000 2.106 130 D HA -0.242 4.399 4.640 0.002 0.000 0.191 130 D C 2.085 178.312 176.300 -0.121 0.000 0.997 130 D CA 1.294 55.192 54.000 -0.169 0.000 0.834 130 D CB -0.665 40.094 40.800 -0.068 0.000 0.956 130 D HN 0.279 nan 8.370 nan 0.000 0.448 131 L N 0.988 122.151 121.223 -0.100 0.000 2.093 131 L HA 0.092 4.433 4.340 0.002 0.000 0.208 131 L C 2.501 179.393 176.870 0.037 0.000 1.085 131 L CA 1.738 56.589 54.840 0.018 0.000 0.755 131 L CB -0.999 41.098 42.059 0.062 0.000 0.904 131 L HN 0.133 nan 8.230 nan 0.000 0.435 132 A N -1.253 121.461 122.820 -0.176 0.000 1.908 132 A HA -0.268 4.053 4.320 0.002 0.000 0.218 132 A C 2.134 179.708 177.584 -0.017 0.000 1.181 132 A CA 2.078 54.002 52.037 -0.188 0.000 0.627 132 A CB -1.019 17.585 19.000 -0.660 0.000 0.818 132 A HN 0.723 nan 8.150 nan 0.000 0.445 133 H N -1.361 117.639 119.070 -0.117 0.000 2.482 133 H HA 0.026 4.584 4.556 0.002 0.000 0.286 133 H C 2.220 177.573 175.328 0.043 0.000 1.017 133 H CA 0.781 56.812 56.048 -0.028 0.000 1.322 133 H CB 0.122 29.828 29.762 -0.095 0.000 1.426 133 H HN 0.592 nan 8.280 nan 0.000 0.546 134 Q N 0.077 119.973 119.800 0.160 0.000 2.167 134 Q HA -0.140 4.201 4.340 0.002 0.000 0.202 134 Q C 1.660 177.722 176.000 0.103 0.000 0.970 134 Q CA 1.052 56.919 55.803 0.105 0.000 0.855 134 Q CB -0.007 28.781 28.738 0.084 0.000 0.911 134 Q HN 0.423 nan 8.270 nan 0.000 0.438 135 F N 1.631 121.621 119.950 0.066 0.000 2.075 135 F HA -0.211 4.317 4.527 0.002 0.000 0.297 135 F C 2.475 178.298 175.800 0.038 0.000 1.113 135 F CA 1.923 59.965 58.000 0.070 0.000 1.218 135 F CB -0.421 38.702 39.000 0.204 0.000 0.984 135 F HN 0.047 nan 8.300 nan 0.000 0.472 136 T N -2.274 112.431 114.554 0.251 0.000 3.035 136 T HA -0.109 4.242 4.350 0.002 0.000 0.268 136 T C 1.666 176.331 174.700 -0.057 0.000 1.109 136 T CA 0.691 62.841 62.100 0.083 0.000 1.119 136 T CB -0.291 68.691 68.868 0.191 0.000 0.900 136 T HN 0.271 nan 8.240 nan 0.000 0.503 137 Q N 0.467 120.252 119.800 -0.026 0.000 2.297 137 Q HA 0.119 4.460 4.340 0.002 0.000 0.204 137 Q C 2.320 178.250 176.000 -0.117 0.000 0.962 137 Q CA 0.670 56.446 55.803 -0.045 0.000 0.879 137 Q CB -0.074 28.662 28.738 -0.004 0.000 0.947 137 Q HN 0.558 nan 8.270 nan 0.000 0.462 138 V N -0.364 119.429 119.914 -0.203 0.000 2.490 138 V HA -0.032 4.089 4.120 0.002 0.000 0.238 138 V C 1.040 176.947 176.094 -0.311 0.000 1.056 138 V CA 0.474 62.622 62.300 -0.253 0.000 1.075 138 V CB -0.098 31.537 31.823 -0.313 0.000 0.746 138 V HN 0.139 nan 8.190 nan 0.000 0.479 139 Q N 0.975 120.481 119.800 -0.491 0.000 3.026 139 Q HA 0.163 4.504 4.340 0.002 0.000 0.258 139 Q C 1.155 176.973 176.000 -0.304 0.000 1.388 139 Q CA 0.283 55.821 55.803 -0.442 0.000 1.000 139 Q CB -0.267 28.029 28.738 -0.736 0.000 1.634 139 Q HN 0.314 nan 8.270 nan 0.000 0.571 140 R N 0.851 121.208 120.500 -0.237 0.000 2.377 140 R HA -0.103 4.238 4.340 0.002 0.000 0.207 140 R C 0.291 176.386 176.300 -0.341 0.000 1.075 140 R CA 1.152 57.105 56.100 -0.245 0.000 1.035 140 R CB 0.201 30.415 30.300 -0.144 0.000 0.857 140 R HN 0.600 nan 8.270 nan 0.000 0.475 141 D N -0.869 119.383 120.400 -0.246 0.000 2.342 141 D HA 0.006 4.647 4.640 0.002 0.000 0.221 141 D C 0.286 176.473 176.300 -0.189 0.000 1.101 141 D CA 0.121 54.038 54.000 -0.138 0.000 0.837 141 D CB 0.346 41.163 40.800 0.028 0.000 0.938 141 D HN -0.072 nan 8.370 nan 0.000 0.508 142 M N 0.442 119.792 119.600 -0.417 0.000 2.528 142 M HA 0.466 4.947 4.480 0.002 0.000 0.321 142 M C -1.236 174.783 176.300 -0.469 0.000 1.153 142 M CA -0.656 54.565 55.300 -0.133 0.000 0.951 142 M CB 1.927 34.665 32.600 0.230 0.000 1.705 142 M HN -0.179 nan 8.290 nan 0.000 0.451 143 F N -0.203 119.933 119.950 0.310 0.000 2.569 143 F HA 0.555 5.083 4.527 0.002 0.000 0.312 143 F C 0.512 176.591 175.800 0.465 0.000 1.109 143 F CA -0.762 57.454 58.000 0.360 0.000 0.919 143 F CB 2.033 41.251 39.000 0.363 0.000 1.211 143 F HN 0.573 nan 8.300 nan 0.000 0.446 144 T N -0.584 114.320 114.554 0.584 0.000 2.948 144 T HA 0.394 4.745 4.350 0.002 0.000 0.285 144 T C 0.677 175.512 174.700 0.225 0.000 1.019 144 T CA -0.753 61.676 62.100 0.549 0.000 1.013 144 T CB 1.523 70.757 68.868 0.609 0.000 1.117 144 T HN 0.569 nan 8.240 nan 0.000 0.533 145 L N 0.967 122.139 121.223 -0.085 0.000 1.990 145 L HA -0.025 4.316 4.340 0.002 0.000 0.213 145 L C 2.156 179.003 176.870 -0.038 0.000 1.072 145 L CA 2.012 56.513 54.840 -0.564 0.000 0.755 145 L CB -1.303 40.590 42.059 -0.275 0.000 0.889 145 L HN 0.800 nan 8.230 nan 0.000 0.432 146 E N -0.124 120.230 120.200 0.257 0.000 2.510 146 E HA -0.137 4.214 4.350 0.002 0.000 0.202 146 E C 1.340 178.072 176.600 0.220 0.000 1.072 146 E CA 0.830 57.387 56.400 0.261 0.000 0.883 146 E CB -0.363 29.470 29.700 0.222 0.000 0.818 146 E HN 0.571 nan 8.360 nan 0.000 0.548 147 D N -0.218 120.319 120.400 0.229 0.000 2.354 147 D HA -0.016 4.625 4.640 0.002 0.000 0.209 147 D C 0.537 177.029 176.300 0.321 0.000 1.015 147 D CA 0.491 54.694 54.000 0.338 0.000 0.867 147 D CB 0.156 41.210 40.800 0.423 0.000 0.933 147 D HN 0.235 nan 8.370 nan 0.000 0.520 148 T N -1.228 113.403 114.554 0.129 0.000 2.899 148 T HA 0.185 4.536 4.350 0.002 0.000 0.284 148 T C 1.418 175.929 174.700 -0.316 0.000 1.004 148 T CA -0.793 61.294 62.100 -0.022 0.000 1.043 148 T CB 1.879 70.707 68.868 -0.066 0.000 1.013 148 T HN -0.168 nan 8.240 nan 0.000 0.518 149 L N 1.934 122.757 121.223 -0.665 0.000 1.978 149 L HA -0.078 4.263 4.340 0.002 0.000 0.218 149 L C 2.368 179.006 176.870 -0.388 0.000 1.075 149 L CA 1.778 55.988 54.840 -1.050 0.000 0.767 149 L CB -1.237 40.449 42.059 -0.622 0.000 0.890 149 L HN 0.844 nan 8.230 nan 0.000 0.434 150 L N -0.549 120.563 121.223 -0.186 0.000 2.013 150 L HA -0.179 4.162 4.340 0.002 0.000 0.212 150 L C 2.577 179.500 176.870 0.088 0.000 1.073 150 L CA 1.488 56.305 54.840 -0.039 0.000 0.753 150 L CB -1.614 40.408 42.059 -0.062 0.000 0.890 150 L HN 0.535 nan 8.230 nan 0.000 0.432 151 G N -1.426 107.426 108.800 0.086 0.000 2.432 151 G HA2 -0.321 3.640 3.960 0.002 0.000 0.219 151 G HA3 -0.321 3.640 3.960 0.002 0.000 0.219 151 G C 1.499 176.605 174.900 0.343 0.000 1.135 151 G CA 0.546 45.822 45.100 0.292 0.000 0.767 151 G HN 0.366 nan 8.290 nan 0.000 0.550 152 Y N 0.833 121.162 120.300 0.048 0.000 2.263 152 Y HA 0.101 4.653 4.550 0.003 0.000 0.292 152 Y C 2.526 178.475 175.900 0.081 0.000 1.130 152 Y CA 0.962 59.099 58.100 0.061 0.000 1.179 152 Y CB -0.002 38.435 38.460 -0.038 0.000 0.998 152 Y HN 0.091 nan 8.280 nan 0.000 0.532 153 L N -0.721 120.609 121.223 0.178 0.000 2.056 153 L HA -0.163 4.178 4.340 0.002 0.000 0.207 153 L C 2.488 179.409 176.870 0.084 0.000 1.078 153 L CA 1.285 56.192 54.840 0.111 0.000 0.749 153 L CB -0.664 41.477 42.059 0.137 0.000 0.901 153 L HN 0.301 nan 8.230 nan 0.000 0.433 154 A N -1.756 121.148 122.820 0.139 0.000 2.195 154 A HA -0.037 4.284 4.320 0.002 0.000 0.210 154 A C 0.583 178.508 177.584 0.568 0.000 1.165 154 A CA -0.200 51.957 52.037 0.201 0.000 0.806 154 A CB -0.230 18.589 19.000 -0.300 0.000 0.847 154 A HN 0.234 nan 8.150 nan 0.000 0.482 155 D N 1.838 122.546 120.400 0.514 0.000 2.570 155 D HA 0.025 4.666 4.640 0.002 0.000 0.243 155 D C -0.231 176.259 176.300 0.316 0.000 1.171 155 D CA 1.083 55.356 54.000 0.454 0.000 0.879 155 D CB -0.073 40.868 40.800 0.236 0.000 1.143 155 D HN 0.285 nan 8.370 nan 0.000 0.511 156 D N 1.748 122.339 120.400 0.317 0.000 2.945 156 D HA -0.212 4.429 4.640 0.002 0.000 0.225 156 D C -0.237 176.215 176.300 0.253 0.000 1.158 156 D CA 0.623 54.757 54.000 0.223 0.000 0.805 156 D CB -1.147 39.738 40.800 0.142 0.000 1.098 156 D HN 0.411 nan 8.370 nan 0.000 0.426 157 L N -0.483 120.973 121.223 0.389 0.000 2.322 157 L HA 0.563 4.904 4.340 0.002 0.000 0.269 157 L C 0.733 177.824 176.870 0.369 0.000 1.012 157 L CA -0.446 54.640 54.840 0.410 0.000 0.815 157 L CB 2.166 44.565 42.059 0.566 0.000 1.295 157 L HN -0.231 nan 8.230 nan 0.000 0.438 158 T N 0.196 114.857 114.554 0.178 0.000 2.893 158 T HA 0.681 5.032 4.350 0.002 0.000 0.291 158 T C -1.576 172.977 174.700 -0.246 0.000 1.028 158 T CA -0.403 61.631 62.100 -0.109 0.000 0.995 158 T CB 1.524 70.334 68.868 -0.096 0.000 1.051 158 T HN 0.629 nan 8.240 nan 0.000 0.470 159 W N 0.904 121.853 121.300 -0.585 0.000 3.298 159 W HA 0.626 5.288 4.660 0.002 0.000 0.302 159 W C -1.541 174.570 176.519 -0.680 0.000 1.255 159 W CA -1.355 55.461 57.345 -0.882 0.000 1.196 159 W CB 0.015 28.457 29.460 -1.696 0.000 1.364 159 W HN 1.026 nan 8.180 nan 0.000 0.566 160 c N 1.069 119.456 118.600 -0.355 0.000 3.253 160 c HA 0.978 5.549 4.570 0.002 0.000 0.342 160 c C 0.256 174.520 174.090 0.289 0.000 1.306 160 c CA -0.003 56.247 56.329 -0.131 0.000 1.207 160 c CB 1.291 43.672 42.510 -0.214 0.000 1.479 160 c HN 1.714 nan 8.230 nan 0.000 0.469 161 G N -0.232 108.839 108.800 0.452 0.000 3.119 161 G HA2 0.790 4.751 3.960 0.002 0.000 0.206 161 G HA3 0.790 4.751 3.960 0.002 0.000 0.206 161 G C -1.424 173.618 174.900 0.238 0.000 1.313 161 G CA -0.275 45.030 45.100 0.342 0.000 1.010 161 G HN 1.170 nan 8.290 nan 0.000 0.578 162 E N -1.283 119.043 120.200 0.210 0.000 2.331 162 E HA 0.430 4.781 4.350 0.002 0.000 0.275 162 E C -1.572 175.189 176.600 0.268 0.000 0.895 162 E CA -0.851 55.706 56.400 0.262 0.000 0.753 162 E CB 2.254 32.092 29.700 0.229 0.000 1.216 162 E HN 0.226 nan 8.360 nan 0.000 0.434 163 F N 4.225 124.313 119.950 0.230 0.000 2.578 163 F HA 0.109 4.637 4.527 0.002 0.000 0.376 163 F C 0.915 176.807 175.800 0.152 0.000 1.085 163 F CA 0.784 58.901 58.000 0.194 0.000 1.260 163 F CB 0.044 39.181 39.000 0.229 0.000 1.095 163 F HN 0.827 nan 8.300 nan 0.000 0.573 164 N N 2.471 120.663 118.700 -0.846 0.000 2.721 164 N HA -0.232 4.509 4.740 0.002 0.000 0.249 164 N C -1.359 174.025 175.510 -0.210 0.000 1.072 164 N CA 1.369 54.027 53.050 -0.652 0.000 0.710 164 N CB -1.020 36.961 38.487 -0.843 0.000 0.993 164 N HN 0.736 nan 8.380 nan 0.000 0.547 165 T N -1.417 113.073 114.554 -0.107 0.000 2.894 165 T HA 0.445 4.796 4.350 0.002 0.000 0.309 165 T C 0.716 175.399 174.700 -0.028 0.000 1.208 165 T CA -0.117 61.970 62.100 -0.021 0.000 1.016 165 T CB 1.476 70.375 68.868 0.051 0.000 1.192 165 T HN 0.198 nan 8.240 nan 0.000 0.491 166 S N 0.470 116.161 115.700 -0.014 0.000 2.577 166 S HA 0.253 4.724 4.470 0.002 0.000 0.219 166 S C 0.312 174.922 174.600 0.017 0.000 0.962 166 S CA -0.372 57.814 58.200 -0.024 0.000 0.921 166 S CB -0.238 62.949 63.200 -0.020 0.000 0.789 166 S HN 0.466 nan 8.310 nan 0.000 0.497 167 K N 1.320 121.751 120.400 0.051 0.000 2.205 167 K HA 0.435 4.756 4.320 0.002 0.000 0.279 167 K C -0.557 176.109 176.600 0.110 0.000 1.027 167 K CA -0.425 55.922 56.287 0.099 0.000 0.932 167 K CB 1.136 33.704 32.500 0.113 0.000 1.032 167 K HN 0.282 nan 8.250 nan 0.000 0.466 168 I N 2.716 123.366 120.570 0.134 0.000 2.395 168 I HA -0.025 4.146 4.170 0.002 0.000 0.289 168 I C 0.484 176.569 176.117 -0.053 0.000 1.023 168 I CA -0.427 60.907 61.300 0.057 0.000 1.350 168 I CB 0.649 38.640 38.000 -0.015 0.000 1.409 168 I HN 0.515 nan 8.210 nan 0.000 0.507 169 N N 6.471 125.157 118.700 -0.023 0.000 2.415 169 N HA 0.036 4.777 4.740 0.002 0.000 0.250 169 N C 0.027 175.488 175.510 -0.080 0.000 1.127 169 N CA 0.311 53.380 53.050 0.031 0.000 0.945 169 N CB 0.326 38.892 38.487 0.131 0.000 1.196 169 N HN 0.392 nan 8.380 nan 0.000 0.499 170 Y N 1.595 121.969 120.300 0.123 0.000 2.500 170 Y HA 0.063 4.614 4.550 0.002 0.000 0.270 170 Y C 1.951 177.902 175.900 0.085 0.000 1.134 170 Y CA 0.002 58.160 58.100 0.098 0.000 1.293 170 Y CB 0.509 39.023 38.460 0.091 0.000 1.063 170 Y HN 0.467 nan 8.280 nan 0.000 0.534 171 Q N 0.780 120.706 119.800 0.209 0.000 2.016 171 Q HA -0.034 4.307 4.340 0.002 0.000 0.200 171 Q C 0.386 176.468 176.000 0.136 0.000 0.978 171 Q CA 1.349 57.244 55.803 0.152 0.000 0.833 171 Q CB 0.194 29.006 28.738 0.123 0.000 0.895 171 Q HN 0.351 nan 8.270 nan 0.000 0.427 172 S N -2.883 112.914 115.700 0.161 0.000 2.567 172 S HA 0.654 5.125 4.470 0.002 0.000 0.270 172 S C -1.165 173.588 174.600 0.255 0.000 1.152 172 S CA -1.215 57.097 58.200 0.186 0.000 0.835 172 S CB 1.070 64.390 63.200 0.200 0.000 1.115 172 S HN 0.152 nan 8.310 nan 0.000 0.459 173 c N 1.507 120.197 118.600 0.150 0.000 2.889 173 c HA 0.774 5.345 4.570 0.002 0.000 0.307 173 c C -2.737 171.255 174.090 -0.163 0.000 1.251 173 c CA -1.390 54.897 56.329 -0.069 0.000 1.593 173 c CB 1.656 44.057 42.510 -0.182 0.000 2.104 173 c HN 0.770 nan 8.230 nan 0.000 0.476 174 P HA 0.060 nan 4.420 nan 0.000 0.264 174 P C -0.787 176.395 177.300 -0.197 0.000 1.193 174 P CA 0.510 63.309 63.100 -0.502 0.000 0.763 174 P CB 0.387 31.568 31.700 -0.865 0.000 0.810 175 D N 3.945 124.298 120.400 -0.078 0.000 2.225 175 D HA 0.006 4.647 4.640 0.002 0.000 0.248 175 D C 1.145 177.404 176.300 -0.068 0.000 1.096 175 D CA -0.575 53.382 54.000 -0.070 0.000 0.863 175 D CB 0.648 41.388 40.800 -0.101 0.000 1.156 175 D HN 0.472 nan 8.370 nan 0.000 0.450 176 W N 5.830 127.081 121.300 -0.082 0.000 2.342 176 W HA -0.194 4.467 4.660 0.002 0.000 0.297 176 W C 1.126 177.620 176.519 -0.041 0.000 1.213 176 W CA 0.328 57.630 57.345 -0.071 0.000 1.251 176 W CB -0.576 28.847 29.460 -0.062 0.000 1.136 176 W HN 0.397 nan 8.180 nan 0.000 0.526 177 R N 1.061 120.967 120.500 -0.989 0.000 2.056 177 R HA -0.018 4.323 4.340 0.002 0.000 0.227 177 R C 2.403 178.473 176.300 -0.384 0.000 1.149 177 R CA 1.510 57.029 56.100 -0.969 0.000 0.937 177 R CB -0.635 28.931 30.300 -1.223 0.000 0.835 177 R HN 0.123 nan 8.270 nan 0.000 0.430 178 K N 0.153 120.374 120.400 -0.298 0.000 2.217 178 K HA -0.038 4.283 4.320 0.002 0.000 0.202 178 K C 1.104 177.687 176.600 -0.028 0.000 1.051 178 K CA 1.059 57.266 56.287 -0.132 0.000 0.952 178 K CB 0.161 32.601 32.500 -0.100 0.000 0.736 178 K HN 0.226 nan 8.250 nan 0.000 0.453 179 D N -0.459 119.936 120.400 -0.009 0.000 3.032 179 D HA 0.060 4.701 4.640 0.002 0.000 0.280 179 D C 0.697 177.028 176.300 0.051 0.000 1.381 179 D CA 0.732 54.784 54.000 0.088 0.000 1.068 179 D CB 0.384 41.267 40.800 0.139 0.000 1.148 179 D HN 0.266 nan 8.370 nan 0.000 0.401 180 c N -0.238 118.357 118.600 -0.008 0.000 3.181 180 c HA 0.500 5.071 4.570 0.002 0.000 0.362 180 c C 1.407 175.521 174.090 0.041 0.000 1.125 180 c CA -0.408 55.927 56.329 0.011 0.000 1.265 180 c CB 1.013 43.508 42.510 -0.026 0.000 1.632 180 c HN 0.284 nan 8.230 nan 0.000 0.525 181 S N 0.603 116.360 115.700 0.094 0.000 2.461 181 S HA -0.041 4.431 4.470 0.002 0.000 0.228 181 S C 0.558 175.188 174.600 0.050 0.000 1.005 181 S CA 0.870 59.147 58.200 0.129 0.000 0.942 181 S CB -0.484 62.797 63.200 0.136 0.000 0.776 181 S HN 0.821 nan 8.310 nan 0.000 0.514 182 N N 3.941 122.654 118.700 0.021 0.000 3.052 182 N HA 0.167 4.908 4.740 0.002 0.000 0.302 182 N C -0.517 174.980 175.510 -0.022 0.000 1.332 182 N CA -0.067 52.991 53.050 0.014 0.000 1.129 182 N CB -0.216 38.288 38.487 0.028 0.000 1.436 182 N HN 0.719 nan 8.380 nan 0.000 0.536 183 N N -0.730 117.934 118.700 -0.061 0.000 2.476 183 N HA 0.297 5.038 4.740 0.002 0.000 0.275 183 N C -2.178 173.285 175.510 -0.080 0.000 1.190 183 N CA -1.311 51.651 53.050 -0.147 0.000 0.977 183 N CB 1.329 39.669 38.487 -0.244 0.000 1.200 183 N HN -0.219 nan 8.380 nan 0.000 0.515 184 P HA -0.168 nan 4.420 nan 0.000 0.216 184 P C 1.670 178.889 177.300 -0.136 0.000 1.157 184 P CA 1.034 64.132 63.100 -0.003 0.000 0.880 184 P CB 0.192 31.764 31.700 -0.213 0.000 0.791 185 V N -0.405 119.130 119.914 -0.631 0.000 2.244 185 V HA -0.232 3.889 4.120 0.002 0.000 0.244 185 V C 2.406 178.457 176.094 -0.072 0.000 1.042 185 V CA 2.471 64.356 62.300 -0.692 0.000 1.006 185 V CB -1.472 29.903 31.823 -0.747 0.000 0.641 185 V HN 0.143 nan 8.190 nan 0.000 0.446 186 S N 0.036 115.720 115.700 -0.027 0.000 2.353 186 S HA -0.205 4.266 4.470 0.002 0.000 0.222 186 S C 2.030 176.670 174.600 0.067 0.000 1.035 186 S CA 1.684 59.913 58.200 0.049 0.000 1.025 186 S CB -0.446 62.746 63.200 -0.014 0.000 0.902 186 S HN 0.353 nan 8.310 nan 0.000 0.440 187 V N 1.552 121.509 119.914 0.072 0.000 2.392 187 V HA -0.205 3.916 4.120 0.002 0.000 0.249 187 V C 1.888 177.981 176.094 -0.001 0.000 1.059 187 V CA 2.035 64.397 62.300 0.103 0.000 1.051 187 V CB -0.819 31.146 31.823 0.237 0.000 0.658 187 V HN 0.518 nan 8.190 nan 0.000 0.455 188 F N -0.254 119.531 119.950 -0.276 0.000 2.075 188 F HA -0.203 4.324 4.527 0.001 0.000 0.297 188 F C 2.050 177.537 175.800 -0.521 0.000 1.113 188 F CA 1.736 59.255 58.000 -0.802 0.000 1.218 188 F CB -0.452 38.077 39.000 -0.785 0.000 0.984 188 F HN 0.153 nan 8.300 nan 0.000 0.472 189 W N 1.595 122.814 121.300 -0.135 0.000 2.381 189 W HA -0.147 4.514 4.660 0.002 0.000 0.301 189 W C 2.599 178.966 176.519 -0.254 0.000 1.205 189 W CA 1.523 58.744 57.345 -0.208 0.000 1.285 189 W CB -0.441 29.012 29.460 -0.011 0.000 1.133 189 W HN 0.040 nan 8.180 nan 0.000 0.521 190 K N -0.665 119.751 120.400 0.027 0.000 2.283 190 K HA -0.062 4.259 4.320 0.002 0.000 0.202 190 K C 1.535 178.084 176.600 -0.085 0.000 1.048 190 K CA 1.785 58.055 56.287 -0.029 0.000 0.948 190 K CB -0.725 31.753 32.500 -0.036 0.000 0.742 190 K HN -0.013 nan 8.250 nan 0.000 0.458 191 T N 1.599 116.044 114.554 -0.180 0.000 2.770 191 T HA -0.067 4.284 4.350 0.002 0.000 0.258 191 T C 2.060 176.615 174.700 -0.242 0.000 1.039 191 T CA 1.556 63.537 62.100 -0.198 0.000 1.143 191 T CB -0.198 68.530 68.868 -0.233 0.000 0.866 191 T HN 0.280 nan 8.240 nan 0.000 0.428 192 V N 0.588 120.232 119.914 -0.450 0.000 2.515 192 V HA -0.101 4.020 4.120 0.002 0.000 0.250 192 V C 2.385 178.417 176.094 -0.105 0.000 1.058 192 V CA 1.753 63.827 62.300 -0.377 0.000 1.064 192 V CB -1.242 30.156 31.823 -0.708 0.000 0.675 192 V HN 0.305 nan 8.190 nan 0.000 0.461 193 S N 0.590 116.265 115.700 -0.041 0.000 2.356 193 S HA -0.182 4.289 4.470 0.002 0.000 0.223 193 S C 2.101 176.754 174.600 0.089 0.000 1.032 193 S CA 2.013 60.261 58.200 0.080 0.000 1.005 193 S CB -0.519 62.718 63.200 0.062 0.000 0.867 193 S HN 0.723 nan 8.310 nan 0.000 0.449 194 R N 1.271 121.782 120.500 0.018 0.000 2.105 194 R HA -0.047 4.294 4.340 0.002 0.000 0.239 194 R C 2.302 178.618 176.300 0.026 0.000 1.135 194 R CA 1.311 57.417 56.100 0.011 0.000 0.967 194 R CB -0.086 30.204 30.300 -0.016 0.000 0.861 194 R HN 0.302 nan 8.270 nan 0.000 0.442 195 R N -0.930 119.586 120.500 0.027 0.000 2.090 195 R HA -0.097 4.244 4.340 0.002 0.000 0.228 195 R C 2.125 178.487 176.300 0.103 0.000 1.110 195 R CA 1.290 57.412 56.100 0.037 0.000 0.973 195 R CB -0.400 29.905 30.300 0.009 0.000 0.869 195 R HN 0.198 nan 8.270 nan 0.000 0.440 196 F N 1.653 121.590 119.950 -0.023 0.000 2.113 196 F HA -0.089 4.438 4.527 0.001 0.000 0.297 196 F C 2.313 178.123 175.800 0.017 0.000 1.103 196 F CA 1.176 59.181 58.000 0.010 0.000 1.248 196 F CB -0.496 38.530 39.000 0.042 0.000 0.999 196 F HN -0.022 nan 8.300 nan 0.000 0.475 197 A N 0.058 122.915 122.820 0.062 0.000 1.877 197 A HA -0.213 4.108 4.320 0.002 0.000 0.216 197 A C 2.113 179.649 177.584 -0.080 0.000 1.186 197 A CA 1.847 53.860 52.037 -0.040 0.000 0.620 197 A CB -0.952 18.053 19.000 0.008 0.000 0.822 197 A HN 0.528 nan 8.150 nan 0.000 0.443 198 E N -0.329 119.845 120.200 -0.044 0.000 2.160 198 E HA -0.134 4.217 4.350 0.002 0.000 0.195 198 E C 2.016 178.577 176.600 -0.066 0.000 0.991 198 E CA 0.919 57.292 56.400 -0.045 0.000 0.810 198 E CB -0.252 29.433 29.700 -0.025 0.000 0.742 198 E HN 0.638 nan 8.360 nan 0.000 0.466 199 A N 1.182 123.945 122.820 -0.095 0.000 2.169 199 A HA 0.265 4.586 4.320 0.002 0.000 0.212 199 A C 1.254 178.750 177.584 -0.146 0.000 1.153 199 A CA 0.428 52.400 52.037 -0.109 0.000 0.756 199 A CB -0.037 18.901 19.000 -0.104 0.000 0.813 199 A HN 0.216 nan 8.150 nan 0.000 0.471 200 A N -0.530 122.178 122.820 -0.186 0.000 2.425 200 A HA 0.457 4.778 4.320 0.002 0.000 0.242 200 A C 0.495 178.023 177.584 -0.093 0.000 1.077 200 A CA 0.378 52.315 52.037 -0.167 0.000 0.781 200 A CB -0.479 18.415 19.000 -0.178 0.000 1.020 200 A HN 1.458 nan 8.150 nan 0.000 0.494 201 c N 0.197 118.757 118.600 -0.066 0.000 3.291 201 c HA 0.834 5.405 4.570 0.002 0.000 0.316 201 c C 0.127 174.201 174.090 -0.027 0.000 1.391 201 c CA 0.289 56.594 56.329 -0.041 0.000 1.394 201 c CB 0.804 43.298 42.510 -0.027 0.000 1.744 201 c HN 1.307 nan 8.230 nan 0.000 0.461 202 D N 0.033 120.420 120.400 -0.021 0.000 4.134 202 D HA -0.237 4.404 4.640 0.002 0.000 0.141 202 D C -0.360 175.917 176.300 -0.037 0.000 0.779 202 D CA 2.210 56.201 54.000 -0.014 0.000 1.126 202 D CB -1.123 39.683 40.800 0.010 0.000 0.523 202 D HN 1.148 nan 8.370 nan 0.000 0.513 203 V N 0.784 120.677 119.914 -0.036 0.000 2.347 203 V HA 0.565 4.686 4.120 0.002 0.000 0.280 203 V C -0.001 175.994 176.094 -0.165 0.000 1.021 203 V CA -0.690 61.536 62.300 -0.122 0.000 0.847 203 V CB 1.402 33.161 31.823 -0.108 0.000 0.990 203 V HN 0.396 nan 8.190 nan 0.000 0.444 204 V N 5.054 124.827 119.914 -0.235 0.000 2.435 204 V HA 0.485 4.606 4.120 0.002 0.000 0.290 204 V C -0.490 175.375 176.094 -0.381 0.000 1.030 204 V CA -0.712 61.480 62.300 -0.181 0.000 0.881 204 V CB 1.592 33.356 31.823 -0.097 0.000 0.983 204 V HN 0.913 nan 8.190 nan 0.000 0.445 205 H N 1.934 120.860 119.070 -0.239 0.000 2.499 205 H HA 0.743 5.300 4.556 0.002 0.000 0.340 205 H C -0.546 174.520 175.328 -0.436 0.000 1.148 205 H CA -0.567 55.184 56.048 -0.494 0.000 1.215 205 H CB 2.003 31.211 29.762 -0.924 0.000 1.529 205 H HN 0.470 nan 8.280 nan 0.000 0.510 206 V N 4.068 123.747 119.914 -0.393 0.000 2.577 206 V HA 0.322 4.443 4.120 0.002 0.000 0.303 206 V C -0.747 175.139 176.094 -0.346 0.000 1.042 206 V CA -0.760 61.331 62.300 -0.347 0.000 0.872 206 V CB 1.363 32.922 31.823 -0.439 0.000 0.998 206 V HN 0.799 nan 8.190 nan 0.000 0.423 207 M N 7.237 126.708 119.600 -0.214 0.000 2.144 207 M HA 0.570 5.051 4.480 0.002 0.000 0.356 207 M C -1.511 174.757 176.300 -0.054 0.000 1.217 207 M CA -0.185 55.080 55.300 -0.059 0.000 1.087 207 M CB 0.770 33.396 32.600 0.043 0.000 1.609 207 M HN 0.617 nan 8.290 nan 0.000 0.467 208 L N 3.628 124.834 121.223 -0.028 0.000 2.341 208 L HA 0.501 4.842 4.340 0.002 0.000 0.267 208 L C -0.317 176.554 176.870 0.002 0.000 1.009 208 L CA -1.093 53.730 54.840 -0.029 0.000 0.819 208 L CB 1.963 44.007 42.059 -0.024 0.000 1.323 208 L HN 0.623 nan 8.230 nan 0.000 0.425 209 N N 0.744 119.448 118.700 0.007 0.000 2.462 209 N HA 0.174 4.915 4.740 0.002 0.000 0.242 209 N C 0.760 176.253 175.510 -0.029 0.000 1.010 209 N CA -0.019 53.030 53.050 -0.001 0.000 0.939 209 N CB 1.884 40.381 38.487 0.017 0.000 1.127 209 N HN 0.787 nan 8.380 nan 0.000 0.509 210 G N 1.661 110.417 108.800 -0.073 0.000 2.471 210 G HA2 -0.161 3.800 3.960 0.002 0.000 0.219 210 G HA3 -0.161 3.800 3.960 0.002 0.000 0.219 210 G C 1.121 175.960 174.900 -0.101 0.000 1.125 210 G CA 0.382 45.398 45.100 -0.139 0.000 0.775 210 G HN 0.564 nan 8.290 nan 0.000 0.548 211 S N 0.316 115.982 115.700 -0.057 0.000 2.555 211 S HA 0.110 4.581 4.470 0.002 0.000 0.230 211 S C 1.171 175.761 174.600 -0.016 0.000 0.978 211 S CA 0.051 58.233 58.200 -0.028 0.000 0.934 211 S CB 0.064 63.259 63.200 -0.007 0.000 0.766 211 S HN 0.278 nan 8.310 nan 0.000 0.533 212 R N 1.658 122.148 120.500 -0.016 0.000 2.490 212 R HA 0.215 4.556 4.340 0.002 0.000 0.278 212 R C 1.558 177.854 176.300 -0.007 0.000 1.069 212 R CA 0.216 56.312 56.100 -0.007 0.000 1.080 212 R CB 0.419 30.716 30.300 -0.005 0.000 1.030 212 R HN 0.335 nan 8.270 nan 0.000 0.491 213 S N 1.695 117.393 115.700 -0.004 0.000 2.387 213 S HA -0.164 4.307 4.470 0.002 0.000 0.230 213 S C 0.407 175.006 174.600 -0.002 0.000 1.035 213 S CA 1.178 59.377 58.200 -0.002 0.000 1.014 213 S CB -0.002 63.197 63.200 -0.002 0.000 0.836 213 S HN 0.513 nan 8.310 nan 0.000 0.466 214 K N 0.645 121.040 120.400 -0.009 0.000 2.579 214 K HA 0.454 4.775 4.320 0.002 0.000 0.225 214 K C 0.173 176.773 176.600 -0.000 0.000 0.992 214 K CA -0.230 56.051 56.287 -0.009 0.000 1.018 214 K CB 1.095 33.568 32.500 -0.044 0.000 1.249 214 K HN 0.178 nan 8.250 nan 0.000 0.489 215 I N 1.118 121.706 120.570 0.031 0.000 2.194 215 I HA -0.241 3.930 4.170 0.002 0.000 0.246 215 I C 0.793 176.977 176.117 0.111 0.000 1.093 215 I CA 1.573 62.903 61.300 0.049 0.000 1.355 215 I CB -0.059 37.969 38.000 0.046 0.000 1.046 215 I HN 0.388 nan 8.210 nan 0.000 0.413 216 F N 1.995 121.951 119.950 0.010 0.000 2.403 216 F HA 0.396 4.924 4.527 0.002 0.000 0.355 216 F C -0.566 175.256 175.800 0.037 0.000 1.119 216 F CA -1.363 56.662 58.000 0.041 0.000 1.007 216 F CB 0.538 39.568 39.000 0.050 0.000 1.194 216 F HN -0.172 nan 8.300 nan 0.000 0.443 217 D N 6.050 126.029 120.400 -0.701 0.000 2.349 217 D HA 0.206 4.847 4.640 0.002 0.000 0.232 217 D C 0.759 176.578 176.300 -0.802 0.000 1.071 217 D CA -0.158 53.486 54.000 -0.593 0.000 0.832 217 D CB 1.521 42.159 40.800 -0.271 0.000 1.086 217 D HN 0.688 nan 8.370 nan 0.000 0.504 218 K N 2.331 122.319 120.400 -0.687 0.000 2.074 218 K HA -0.200 4.121 4.320 0.002 0.000 0.209 218 K C 0.550 177.006 176.600 -0.241 0.000 1.048 218 K CA 0.864 56.909 56.287 -0.402 0.000 0.926 218 K CB -0.047 32.366 32.500 -0.145 0.000 0.713 218 K HN 0.254 nan 8.250 nan 0.000 0.444 219 N N 1.264 119.845 118.700 -0.199 0.000 2.739 219 N HA 0.005 4.746 4.740 0.002 0.000 0.266 219 N C -1.628 173.780 175.510 -0.169 0.000 1.168 219 N CA -0.196 52.769 53.050 -0.142 0.000 1.055 219 N CB 0.316 38.762 38.487 -0.068 0.000 1.393 219 N HN 0.157 nan 8.380 nan 0.000 0.514 220 S N -0.935 114.652 115.700 -0.187 0.000 2.578 220 S HA 0.221 4.692 4.470 0.002 0.000 0.272 220 S C 0.796 175.297 174.600 -0.166 0.000 1.145 220 S CA -0.794 57.297 58.200 -0.182 0.000 0.835 220 S CB 0.663 63.775 63.200 -0.146 0.000 1.104 220 S HN 0.136 nan 8.310 nan 0.000 0.458 221 T N 1.261 115.705 114.554 -0.183 0.000 2.699 221 T HA -0.071 4.280 4.350 0.002 0.000 0.268 221 T C 1.329 175.975 174.700 -0.091 0.000 1.036 221 T CA 2.187 64.194 62.100 -0.156 0.000 1.147 221 T CB -0.678 68.073 68.868 -0.196 0.000 0.862 221 T HN 0.570 nan 8.240 nan 0.000 0.446 222 F N 2.111 121.944 119.950 -0.196 0.000 2.046 222 F HA 0.010 4.538 4.527 0.001 0.000 0.297 222 F C 2.450 178.223 175.800 -0.045 0.000 1.123 222 F CA 1.519 59.445 58.000 -0.124 0.000 1.199 222 F CB -0.939 37.998 39.000 -0.106 0.000 0.972 222 F HN 0.170 nan 8.300 nan 0.000 0.474 223 G N -1.648 107.053 108.800 -0.164 0.000 2.484 223 G HA2 -0.119 3.842 3.960 0.002 0.000 0.218 223 G HA3 -0.119 3.842 3.960 0.002 0.000 0.218 223 G C 1.595 176.435 174.900 -0.099 0.000 1.130 223 G CA 0.862 45.858 45.100 -0.175 0.000 0.784 223 G HN 0.440 nan 8.290 nan 0.000 0.543 224 S N -1.464 114.195 115.700 -0.068 0.000 2.502 224 S HA 0.200 4.671 4.470 0.002 0.000 0.215 224 S C 1.669 176.329 174.600 0.099 0.000 1.009 224 S CA 0.566 58.793 58.200 0.045 0.000 0.908 224 S CB 0.858 64.023 63.200 -0.058 0.000 0.801 224 S HN 0.282 nan 8.310 nan 0.000 0.505 225 V N 0.139 120.048 119.914 -0.008 0.000 3.161 225 V HA 0.267 4.388 4.120 0.002 0.000 0.228 225 V C 1.254 177.312 176.094 -0.060 0.000 1.415 225 V CA 0.199 62.496 62.300 -0.004 0.000 1.285 225 V CB -0.070 31.734 31.823 -0.032 0.000 1.100 225 V HN 0.203 nan 8.190 nan 0.000 0.478 226 E N 0.391 120.507 120.200 -0.140 0.000 2.046 226 E HA -0.125 4.226 4.350 0.002 0.000 0.190 226 E C 2.133 178.574 176.600 -0.264 0.000 0.982 226 E CA 1.569 57.886 56.400 -0.138 0.000 0.800 226 E CB -0.073 29.606 29.700 -0.035 0.000 0.756 226 E HN 0.477 nan 8.360 nan 0.000 0.449 227 V N 1.678 121.246 119.914 -0.577 0.000 2.626 227 V HA -0.188 3.933 4.120 0.002 0.000 0.252 227 V C 1.573 177.395 176.094 -0.453 0.000 1.067 227 V CA 1.649 63.569 62.300 -0.634 0.000 1.081 227 V CB -0.408 30.833 31.823 -0.971 0.000 0.686 227 V HN 0.340 nan 8.190 nan 0.000 0.468 228 H N -0.453 118.507 119.070 -0.184 0.000 2.539 228 H HA 0.217 4.774 4.556 0.002 0.000 0.267 228 H C 1.195 176.467 175.328 -0.093 0.000 0.982 228 H CA 0.498 56.473 56.048 -0.122 0.000 1.146 228 H CB 0.120 29.818 29.762 -0.106 0.000 1.382 228 H HN 0.507 nan 8.280 nan 0.000 0.577 229 N N 0.459 119.150 118.700 -0.015 0.000 2.177 229 N HA 0.091 4.832 4.740 0.002 0.000 0.218 229 N C -0.062 175.426 175.510 -0.037 0.000 1.182 229 N CA -0.011 53.029 53.050 -0.016 0.000 0.882 229 N CB 1.553 40.033 38.487 -0.011 0.000 1.052 229 N HN 0.167 nan 8.380 nan 0.000 0.519 230 L N 1.908 123.097 121.223 -0.058 0.000 2.410 230 L HA 0.138 4.479 4.340 0.002 0.000 0.273 230 L C 0.634 177.477 176.870 -0.044 0.000 1.152 230 L CA 0.094 54.900 54.840 -0.057 0.000 0.855 230 L CB 0.659 42.679 42.059 -0.066 0.000 1.129 230 L HN -0.132 nan 8.230 nan 0.000 0.463 231 Q N 5.023 124.798 119.800 -0.041 0.000 2.279 231 Q HA 0.148 4.489 4.340 0.002 0.000 0.256 231 Q C -1.597 174.385 176.000 -0.030 0.000 0.937 231 Q CA -1.727 54.057 55.803 -0.032 0.000 0.933 231 Q CB 1.454 30.174 28.738 -0.030 0.000 1.189 231 Q HN 0.357 nan 8.270 nan 0.000 0.417 232 P HA -0.202 nan 4.420 nan 0.000 0.220 232 P C 0.484 177.773 177.300 -0.019 0.000 1.148 232 P CA 1.136 64.223 63.100 -0.021 0.000 0.803 232 P CB 0.360 32.050 31.700 -0.018 0.000 0.782 233 E N 0.343 120.532 120.200 -0.019 0.000 2.106 233 E HA -0.140 4.211 4.350 0.002 0.000 0.192 233 E C 1.521 178.111 176.600 -0.017 0.000 0.984 233 E CA 1.265 57.655 56.400 -0.016 0.000 0.806 233 E CB -0.442 29.249 29.700 -0.015 0.000 0.750 233 E HN 0.444 nan 8.360 nan 0.000 0.458 234 K N 0.435 120.822 120.400 -0.022 0.000 2.214 234 K HA 0.162 4.483 4.320 0.002 0.000 0.201 234 K C 0.722 177.305 176.600 -0.027 0.000 1.049 234 K CA 0.162 56.434 56.287 -0.025 0.000 0.978 234 K CB 0.708 33.190 32.500 -0.031 0.000 0.842 234 K HN -0.143 nan 8.250 nan 0.000 0.474 235 V N 3.242 123.137 119.914 -0.032 0.000 2.407 235 V HA 0.037 4.158 4.120 0.002 0.000 0.278 235 V C 0.819 176.894 176.094 -0.032 0.000 1.037 235 V CA -0.298 61.980 62.300 -0.038 0.000 0.900 235 V CB 1.325 33.120 31.823 -0.047 0.000 0.983 235 V HN 0.323 nan 8.190 nan 0.000 0.459 236 Q N 3.240 123.021 119.800 -0.032 0.000 2.394 236 Q HA 0.218 4.559 4.340 0.002 0.000 0.218 236 Q C 0.317 176.297 176.000 -0.032 0.000 0.907 236 Q CA 0.409 56.196 55.803 -0.026 0.000 0.919 236 Q CB 0.678 29.404 28.738 -0.019 0.000 1.051 236 Q HN 0.626 nan 8.270 nan 0.000 0.538 237 T N 1.098 115.619 114.554 -0.055 0.000 2.912 237 T HA 0.533 4.885 4.350 0.002 0.000 0.299 237 T C -1.780 172.849 174.700 -0.119 0.000 1.052 237 T CA -0.715 61.339 62.100 -0.077 0.000 0.996 237 T CB 1.909 70.718 68.868 -0.098 0.000 1.070 237 T HN 0.220 nan 8.240 nan 0.000 0.465 238 L N 2.704 123.874 121.223 -0.088 0.000 2.294 238 L HA 0.582 4.923 4.340 0.002 0.000 0.283 238 L C -0.239 176.499 176.870 -0.220 0.000 1.015 238 L CA -0.295 54.492 54.840 -0.088 0.000 0.831 238 L CB 0.989 43.103 42.059 0.092 0.000 1.217 238 L HN 0.705 nan 8.230 nan 0.000 0.420 239 E N 4.286 124.267 120.200 -0.366 0.000 2.113 239 E HA 0.682 5.033 4.350 0.002 0.000 0.273 239 E C -1.065 175.321 176.600 -0.356 0.000 0.924 239 E CA -0.724 55.432 56.400 -0.407 0.000 0.764 239 E CB 1.356 30.845 29.700 -0.351 0.000 1.104 239 E HN 0.825 nan 8.360 nan 0.000 0.406 240 A N 4.550 127.190 122.820 -0.301 0.000 2.304 240 A HA 0.472 4.793 4.320 0.002 0.000 0.301 240 A C -1.373 176.256 177.584 0.076 0.000 1.132 240 A CA -0.569 51.389 52.037 -0.131 0.000 0.819 240 A CB 0.518 19.546 19.000 0.046 0.000 1.094 240 A HN 0.622 nan 8.150 nan 0.000 0.492 241 W N 2.274 123.501 121.300 -0.122 0.000 2.393 241 W HA 0.476 5.137 4.660 0.002 0.000 0.315 241 W C -1.000 175.423 176.519 -0.161 0.000 1.009 241 W CA -1.121 56.121 57.345 -0.172 0.000 1.313 241 W CB 1.089 30.405 29.460 -0.240 0.000 1.269 241 W HN 0.363 nan 8.180 nan 0.000 0.420 242 V N 6.171 126.120 119.914 0.057 0.000 2.406 242 V HA 0.246 4.367 4.120 0.002 0.000 0.272 242 V C 0.409 176.484 176.094 -0.031 0.000 1.043 242 V CA -0.628 61.667 62.300 -0.009 0.000 0.915 242 V CB 0.860 32.656 31.823 -0.046 0.000 0.988 242 V HN 0.123 nan 8.190 nan 0.000 0.466 243 I N 5.048 125.598 120.570 -0.033 0.000 2.337 243 I HA 0.285 4.456 4.170 0.002 0.000 0.291 243 I C 0.815 176.932 176.117 0.000 0.000 1.046 243 I CA -0.144 61.146 61.300 -0.016 0.000 1.324 243 I CB -0.127 37.863 38.000 -0.017 0.000 1.409 243 I HN 0.602 nan 8.210 nan 0.000 0.494 244 H N 4.482 123.503 119.070 -0.082 0.000 2.690 244 H HA 0.344 4.901 4.556 0.002 0.000 0.365 244 H C 0.735 176.065 175.328 0.003 0.000 1.142 244 H CA 0.040 56.072 56.048 -0.027 0.000 1.417 244 H CB 1.389 31.155 29.762 0.007 0.000 1.446 244 H HN 0.822 nan 8.280 nan 0.000 0.599 245 G N -0.241 108.616 108.800 0.096 0.000 5.542 245 G HA2 0.303 4.264 3.960 0.002 0.000 0.207 245 G HA3 0.303 4.264 3.960 0.002 0.000 0.207 245 G C 0.795 175.728 174.900 0.056 0.000 0.764 245 G CA 0.241 45.383 45.100 0.069 0.000 0.692 245 G HN 0.959 nan 8.290 nan 0.000 0.330 246 G N 0.538 109.380 108.800 0.071 0.000 2.217 246 G HA2 -0.326 3.635 3.960 0.002 0.000 0.246 246 G HA3 -0.326 3.635 3.960 0.002 0.000 0.246 246 G C 1.474 176.398 174.900 0.040 0.000 0.990 246 G CA 0.867 45.999 45.100 0.054 0.000 0.627 246 G HN 0.560 nan 8.290 nan 0.000 0.522 247 R N 1.107 121.624 120.500 0.029 0.000 2.119 247 R HA -0.080 4.261 4.340 0.002 0.000 0.246 247 R C 0.994 177.308 176.300 0.023 0.000 1.146 247 R CA 2.477 58.587 56.100 0.016 0.000 0.962 247 R CB -0.159 30.138 30.300 -0.004 0.000 0.863 247 R HN 0.709 nan 8.270 nan 0.000 0.442 248 E N -1.578 118.644 120.200 0.036 0.000 2.310 248 E HA 0.188 4.539 4.350 0.002 0.000 0.243 248 E C -1.355 175.283 176.600 0.062 0.000 1.027 248 E CA -0.875 55.550 56.400 0.042 0.000 0.887 248 E CB 0.570 30.292 29.700 0.037 0.000 1.828 248 E HN -0.044 nan 8.360 nan 0.000 0.456 249 D N 0.969 121.404 120.400 0.060 0.000 2.341 249 D HA 0.118 4.760 4.640 0.002 0.000 0.245 249 D C -0.405 175.957 176.300 0.103 0.000 1.106 249 D CA 0.092 54.131 54.000 0.065 0.000 0.905 249 D CB 1.289 42.117 40.800 0.046 0.000 1.202 249 D HN 0.145 nan 8.370 nan 0.000 0.426 250 S N 1.168 116.936 115.700 0.115 0.000 2.525 250 S HA 0.231 4.702 4.470 0.002 0.000 0.285 250 S C 0.048 174.750 174.600 0.171 0.000 1.283 250 S CA -0.126 58.183 58.200 0.183 0.000 1.072 250 S CB 0.038 63.288 63.200 0.082 0.000 0.867 250 S HN 0.521 nan 8.310 nan 0.000 0.492 251 R N 2.599 123.270 120.500 0.285 0.000 2.747 251 R HA 0.410 4.751 4.340 0.002 0.000 0.272 251 R C -1.789 174.711 176.300 0.333 0.000 1.032 251 R CA -1.032 55.205 56.100 0.229 0.000 0.896 251 R CB 0.262 30.644 30.300 0.136 0.000 1.253 251 R HN 0.398 nan 8.270 nan 0.000 0.461 252 D N 1.450 121.988 120.400 0.230 0.000 2.359 252 D HA 0.134 4.775 4.640 0.002 0.000 0.250 252 D C 0.734 177.111 176.300 0.128 0.000 1.264 252 D CA -0.125 53.999 54.000 0.207 0.000 0.911 252 D CB 0.772 41.662 40.800 0.150 0.000 1.056 252 D HN 0.549 nan 8.370 nan 0.000 0.499 253 L N 2.592 123.875 121.223 0.099 0.000 2.478 253 L HA -0.049 4.292 4.340 0.002 0.000 0.223 253 L C 2.089 178.978 176.870 0.031 0.000 1.140 253 L CA 0.104 54.947 54.840 0.005 0.000 0.842 253 L CB 0.062 42.025 42.059 -0.159 0.000 0.953 253 L HN 0.486 nan 8.230 nan 0.000 0.452 254 c N -0.081 118.554 118.600 0.058 0.000 2.539 254 c HA -0.020 4.551 4.570 0.002 0.000 0.271 254 c C 2.166 176.312 174.090 0.093 0.000 1.412 254 c CA 0.181 56.561 56.329 0.085 0.000 1.729 254 c CB -0.729 41.827 42.510 0.076 0.000 1.739 254 c HN 0.516 nan 8.230 nan 0.000 0.570 255 Q N 0.162 120.006 119.800 0.073 0.000 2.247 255 Q HA 0.141 4.482 4.340 0.002 0.000 0.211 255 Q C 0.388 176.418 176.000 0.050 0.000 0.861 255 Q CA 0.135 55.975 55.803 0.063 0.000 0.949 255 Q CB -0.258 28.515 28.738 0.059 0.000 1.115 255 Q HN 0.691 nan 8.270 nan 0.000 0.507 256 D N 1.739 122.168 120.400 0.048 0.000 2.472 256 D HA -0.035 4.606 4.640 0.002 0.000 0.237 256 D C -1.640 174.684 176.300 0.041 0.000 1.141 256 D CA -1.443 52.581 54.000 0.041 0.000 0.875 256 D CB 1.772 42.595 40.800 0.037 0.000 1.192 256 D HN -0.099 nan 8.370 nan 0.000 0.450 257 P HA -0.181 nan 4.420 nan 0.000 0.217 257 P C 1.406 178.736 177.300 0.051 0.000 1.151 257 P CA 2.052 65.172 63.100 0.035 0.000 0.849 257 P CB 0.005 31.724 31.700 0.032 0.000 0.787 258 T N -3.545 111.060 114.554 0.085 0.000 2.904 258 T HA -0.083 4.268 4.350 0.002 0.000 0.267 258 T C 1.780 176.568 174.700 0.148 0.000 1.059 258 T CA 0.852 63.057 62.100 0.175 0.000 1.137 258 T CB -0.941 68.052 68.868 0.208 0.000 0.879 258 T HN -0.129 nan 8.240 nan 0.000 0.467 259 I N 1.376 121.986 120.570 0.066 0.000 2.252 259 I HA -0.020 4.151 4.170 0.002 0.000 0.245 259 I C 2.593 178.607 176.117 -0.173 0.000 1.102 259 I CA 1.124 62.409 61.300 -0.025 0.000 1.385 259 I CB -0.884 37.162 38.000 0.077 0.000 1.064 259 I HN 0.245 nan 8.210 nan 0.000 0.414 260 K N 0.681 121.032 120.400 -0.082 0.000 2.097 260 K HA -0.216 4.105 4.320 0.002 0.000 0.206 260 K C 1.928 178.421 176.600 -0.179 0.000 1.049 260 K CA 1.119 57.341 56.287 -0.109 0.000 0.933 260 K CB -0.231 32.248 32.500 -0.035 0.000 0.717 260 K HN 0.466 nan 8.250 nan 0.000 0.442 261 E N 0.955 121.076 120.200 -0.132 0.000 2.072 261 E HA -0.123 4.228 4.350 0.002 0.000 0.191 261 E C 2.123 178.536 176.600 -0.313 0.000 0.985 261 E CA 0.434 56.766 56.400 -0.114 0.000 0.801 261 E CB 0.019 29.753 29.700 0.056 0.000 0.750 261 E HN 0.173 nan 8.360 nan 0.000 0.452 262 L N 1.109 121.967 121.223 -0.608 0.000 1.994 262 L HA -0.215 4.126 4.340 0.002 0.000 0.208 262 L C 2.597 178.941 176.870 -0.876 0.000 1.071 262 L CA 1.984 56.187 54.840 -1.061 0.000 0.745 262 L CB -0.387 40.916 42.059 -1.261 0.000 0.892 262 L HN 0.308 nan 8.230 nan 0.000 0.431 263 E N -0.872 118.704 120.200 -1.040 0.000 2.118 263 E HA -0.279 4.072 4.350 0.002 0.000 0.195 263 E C 2.197 178.547 176.600 -0.415 0.000 0.992 263 E CA 1.500 57.331 56.400 -0.949 0.000 0.804 263 E CB -0.007 29.277 29.700 -0.693 0.000 0.741 263 E HN 0.485 nan 8.360 nan 0.000 0.458 264 S N 0.040 115.553 115.700 -0.311 0.000 2.348 264 S HA -0.145 4.326 4.470 0.002 0.000 0.221 264 S C 2.009 176.515 174.600 -0.157 0.000 1.033 264 S CA 1.281 59.377 58.200 -0.173 0.000 1.010 264 S CB -0.313 62.815 63.200 -0.120 0.000 0.891 264 S HN 0.361 nan 8.310 nan 0.000 0.442 265 I N 1.340 121.795 120.570 -0.192 0.000 2.163 265 I HA -0.181 3.990 4.170 0.002 0.000 0.243 265 I C 2.330 178.356 176.117 -0.151 0.000 1.085 265 I CA 1.070 62.285 61.300 -0.142 0.000 1.347 265 I CB -0.352 37.545 38.000 -0.171 0.000 1.044 265 I HN 0.354 nan 8.210 nan 0.000 0.408 266 I N 0.157 120.592 120.570 -0.226 0.000 2.142 266 I HA -0.292 3.879 4.170 0.002 0.000 0.240 266 I C 2.824 178.892 176.117 -0.082 0.000 1.078 266 I CA 1.584 62.791 61.300 -0.154 0.000 1.343 266 I CB -1.045 36.870 38.000 -0.142 0.000 1.046 266 I HN 0.229 nan 8.210 nan 0.000 0.405 267 S N 0.478 116.128 115.700 -0.082 0.000 2.374 267 S HA -0.281 4.190 4.470 0.002 0.000 0.227 267 S C 2.073 176.652 174.600 -0.035 0.000 1.037 267 S CA 2.002 60.179 58.200 -0.038 0.000 1.024 267 S CB -0.166 63.011 63.200 -0.039 0.000 0.861 267 S HN 0.249 nan 8.310 nan 0.000 0.456 268 K N 1.129 121.501 120.400 -0.046 0.000 2.152 268 K HA 0.028 4.349 4.320 0.002 0.000 0.206 268 K C 1.776 178.362 176.600 -0.023 0.000 1.048 268 K CA 1.252 57.520 56.287 -0.031 0.000 0.933 268 K CB -0.152 32.330 32.500 -0.030 0.000 0.721 268 K HN 0.377 nan 8.250 nan 0.000 0.447 269 R N 0.410 120.895 120.500 -0.027 0.000 2.363 269 R HA 0.128 4.469 4.340 0.002 0.000 0.236 269 R C -0.396 175.893 176.300 -0.019 0.000 0.966 269 R CA 0.316 56.405 56.100 -0.019 0.000 1.100 269 R CB -0.367 29.920 30.300 -0.021 0.000 1.125 269 R HN 0.257 nan 8.270 nan 0.000 0.514 270 N N 0.617 119.307 118.700 -0.017 0.000 2.758 270 N HA -0.168 4.573 4.740 0.002 0.000 0.248 270 N C -1.239 174.265 175.510 -0.011 0.000 1.076 270 N CA 0.789 53.832 53.050 -0.012 0.000 0.696 270 N CB -1.034 37.446 38.487 -0.011 0.000 0.979 270 N HN 0.301 nan 8.380 nan 0.000 0.550 271 I N 0.218 120.783 120.570 -0.009 0.000 2.498 271 I HA 0.188 4.359 4.170 0.002 0.000 0.290 271 I C 0.396 176.525 176.117 0.021 0.000 1.032 271 I CA -0.818 60.480 61.300 -0.003 0.000 1.073 271 I CB 1.810 39.804 38.000 -0.011 0.000 1.251 271 I HN 0.037 nan 8.210 nan 0.000 0.426 272 Q N 3.788 123.601 119.800 0.021 0.000 2.394 272 Q HA 0.322 4.663 4.340 0.002 0.000 0.248 272 Q C -1.165 174.892 176.000 0.095 0.000 0.992 272 Q CA 0.067 55.896 55.803 0.044 0.000 0.888 272 Q CB 1.289 30.034 28.738 0.011 0.000 1.257 272 Q HN 0.411 nan 8.270 nan 0.000 0.462 273 F N 0.311 120.229 119.950 -0.053 0.000 2.522 273 F HA 0.559 5.087 4.527 0.002 0.000 0.324 273 F C -0.688 175.087 175.800 -0.041 0.000 1.077 273 F CA -0.551 57.412 58.000 -0.060 0.000 0.944 273 F CB 2.079 41.037 39.000 -0.069 0.000 1.175 273 F HN 0.431 nan 8.300 nan 0.000 0.468 274 S N 4.417 119.513 115.700 -1.007 0.000 2.540 274 S HA 0.687 5.158 4.470 0.002 0.000 0.275 274 S C -1.761 172.264 174.600 -0.958 0.000 1.123 274 S CA -0.506 57.281 58.200 -0.688 0.000 0.907 274 S CB 1.089 64.096 63.200 -0.321 0.000 1.081 274 S HN 0.966 nan 8.310 nan 0.000 0.476 275 c N 4.331 122.626 118.600 -0.508 0.000 2.626 275 c HA 0.811 5.382 4.570 0.002 0.000 0.310 275 c C -1.493 172.552 174.090 -0.076 0.000 1.191 275 c CA -0.423 55.739 56.329 -0.277 0.000 1.517 275 c CB 0.671 43.127 42.510 -0.091 0.000 2.102 275 c HN 0.990 nan 8.230 nan 0.000 0.479 276 K N 4.103 124.502 120.400 -0.001 0.000 2.468 276 K HA 0.408 4.729 4.320 0.002 0.000 0.252 276 K C -1.021 175.525 176.600 -0.091 0.000 0.932 276 K CA -0.513 55.758 56.287 -0.027 0.000 0.794 276 K CB 1.519 34.012 32.500 -0.012 0.000 1.241 276 K HN 0.656 nan 8.250 nan 0.000 0.428 277 N N 2.802 121.387 118.700 -0.191 0.000 2.458 277 N HA 0.233 4.974 4.740 0.002 0.000 0.270 277 N C -0.568 174.630 175.510 -0.520 0.000 1.102 277 N CA 0.060 52.877 53.050 -0.388 0.000 0.967 277 N CB 0.963 38.959 38.487 -0.819 0.000 1.078 277 N HN 0.439 nan 8.380 nan 0.000 0.471 278 I N 3.838 124.167 120.570 -0.401 0.000 2.442 278 I HA 0.095 4.266 4.170 0.002 0.000 0.279 278 I C 0.464 176.386 176.117 -0.324 0.000 1.081 278 I CA -0.488 60.569 61.300 -0.407 0.000 1.197 278 I CB 0.194 37.868 38.000 -0.543 0.000 1.394 278 I HN 0.485 nan 8.210 nan 0.000 0.488 279 Y N 3.788 123.886 120.300 -0.337 0.000 2.181 279 Y HA -0.051 4.500 4.550 0.002 0.000 0.288 279 Y C 1.160 176.951 175.900 -0.181 0.000 1.146 279 Y CA 1.080 58.901 58.100 -0.466 0.000 1.164 279 Y CB 0.013 38.236 38.460 -0.394 0.000 0.982 279 Y HN 0.324 nan 8.280 nan 0.000 0.515 280 R N 0.101 120.635 120.500 0.056 0.000 2.335 280 R HA 0.246 4.587 4.340 0.002 0.000 0.302 280 R C -2.371 173.981 176.300 0.086 0.000 1.147 280 R CA -2.106 54.033 56.100 0.065 0.000 1.111 280 R CB 0.376 30.712 30.300 0.059 0.000 1.122 280 R HN 0.128 nan 8.270 nan 0.000 0.557 281 P HA -0.217 nan 4.420 nan 0.000 0.215 281 P C 0.691 178.103 177.300 0.187 0.000 1.157 281 P CA 1.518 64.700 63.100 0.137 0.000 0.874 281 P CB 0.310 32.069 31.700 0.098 0.000 0.790 282 D N -0.136 120.332 120.400 0.115 0.000 2.149 282 D HA -0.209 4.432 4.640 0.002 0.000 0.198 282 D C 1.744 178.091 176.300 0.078 0.000 0.990 282 D CA 1.409 55.460 54.000 0.085 0.000 0.839 282 D CB -1.091 39.741 40.800 0.054 0.000 0.948 282 D HN 0.195 nan 8.370 nan 0.000 0.460 283 K N -1.090 119.363 120.400 0.088 0.000 2.296 283 K HA -0.078 4.243 4.320 0.002 0.000 0.200 283 K C 1.757 178.417 176.600 0.101 0.000 1.048 283 K CA 0.149 56.477 56.287 0.068 0.000 0.966 283 K CB -0.216 32.319 32.500 0.059 0.000 0.754 283 K HN 0.116 nan 8.250 nan 0.000 0.466 284 F N 1.939 121.877 119.950 -0.020 0.000 2.031 284 F HA -0.169 4.359 4.527 0.002 0.000 0.295 284 F C 1.740 177.534 175.800 -0.010 0.000 1.133 284 F CA 1.370 59.350 58.000 -0.033 0.000 1.188 284 F CB -0.630 38.346 39.000 -0.041 0.000 0.974 284 F HN -0.097 nan 8.300 nan 0.000 0.473 285 L N 0.222 121.364 121.223 -0.136 0.000 1.990 285 L HA -0.316 4.025 4.340 0.002 0.000 0.213 285 L C 2.707 179.446 176.870 -0.219 0.000 1.072 285 L CA 2.094 56.782 54.840 -0.254 0.000 0.755 285 L CB -0.988 41.036 42.059 -0.059 0.000 0.889 285 L HN 0.372 nan 8.230 nan 0.000 0.432 286 Q N -0.673 119.061 119.800 -0.110 0.000 2.133 286 Q HA -0.294 4.047 4.340 0.002 0.000 0.208 286 Q C 2.301 178.233 176.000 -0.114 0.000 0.991 286 Q CA 2.380 58.130 55.803 -0.089 0.000 0.867 286 Q CB -0.206 28.507 28.738 -0.042 0.000 0.911 286 Q HN 0.579 nan 8.270 nan 0.000 0.417 287 C N -0.582 118.641 119.300 -0.127 0.000 2.500 287 C HA 0.071 4.532 4.460 0.002 0.000 0.273 287 C C 2.310 177.193 174.990 -0.178 0.000 1.428 287 C CA 0.137 59.083 59.018 -0.120 0.000 1.766 287 C CB -0.385 27.311 27.740 -0.075 0.000 1.817 287 C HN 0.452 nan 8.230 nan 0.000 0.543 288 V N 0.137 119.880 119.914 -0.286 0.000 2.992 288 V HA -0.033 4.088 4.120 0.002 0.000 0.250 288 V C 2.316 178.249 176.094 -0.268 0.000 1.090 288 V CA 1.316 63.416 62.300 -0.334 0.000 1.101 288 V CB -0.415 31.070 31.823 -0.563 0.000 0.743 288 V HN 0.478 nan 8.190 nan 0.000 0.468 289 K N 0.564 120.827 120.400 -0.228 0.000 2.243 289 K HA 0.023 4.344 4.320 0.002 0.000 0.201 289 K C 0.144 176.670 176.600 -0.124 0.000 1.051 289 K CA 0.947 57.131 56.287 -0.173 0.000 0.970 289 K CB 0.184 32.597 32.500 -0.145 0.000 0.755 289 K HN 0.450 nan 8.250 nan 0.000 0.465 290 N N 1.184 119.818 118.700 -0.109 0.000 2.664 290 N HA 0.208 4.949 4.740 0.002 0.000 0.287 290 N C -2.684 172.784 175.510 -0.070 0.000 1.869 290 N CA -0.856 52.147 53.050 -0.079 0.000 0.832 290 N CB 1.380 39.829 38.487 -0.063 0.000 1.293 290 N HN 0.059 nan 8.380 nan 0.000 0.498 291 P HA 0.000 nan 4.420 nan 0.000 0.216 291 P CA 0.000 63.064 63.100 -0.060 0.000 0.800 291 P CB 0.000 31.662 31.700 -0.063 0.000 0.726