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 3d57_1_A DATA FIRST_RESID 210 DATA SEQUENCE HKPEPTDEEW ELIKTVTEAH VATNAQGSHW KQKRKFLPED IGQAPXXXXX DATA SEQUENCE XGGKVDLEAF SHFTKIITPA ITRVVDFAKK LPMFCELPCE DQIILLKGCC DATA SEQUENCE MEIMSLRAAV RYDPESETLT LNGEMAVTRG QLKNGGLGVV SDAIFRLGMS DATA SEQUENCE LSSFNLDDTE VALLQAVLLM SSDRPGLACV ERIEKYQDSF LLAFEHYINY DATA SEQUENCE RKHHVTHFWP KLLMKVTDLR MIGACHASRF LHMKVECPTE LFPPLFLEVF DATA SEQUENCE E 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 210 H HA 0.000 nan 4.556 nan 0.000 0.296 210 H C 0.000 175.304 175.328 -0.039 0.000 0.993 210 H CA 0.000 56.031 56.048 -0.028 0.000 1.023 210 H CB 0.000 29.748 29.762 -0.024 0.000 1.292 211 K N 1.796 122.284 120.400 0.146 0.000 2.276 211 K HA 0.147 4.469 4.320 0.003 0.000 0.259 211 K C -2.234 174.369 176.600 0.005 0.000 1.001 211 K CA -1.277 55.036 56.287 0.044 0.000 0.927 211 K CB 0.234 32.722 32.500 -0.019 0.000 0.969 211 K HN 0.389 nan 8.250 nan 0.000 0.490 212 P HA -0.068 nan 4.420 nan 0.000 0.262 212 P C -0.817 176.262 177.300 -0.368 0.000 1.199 212 P CA 0.667 63.603 63.100 -0.273 0.000 0.763 212 P CB 0.552 31.967 31.700 -0.475 0.000 0.790 213 E N 5.003 125.042 120.200 -0.268 0.000 2.292 213 E HA 0.332 4.684 4.350 0.003 0.000 0.258 213 E C -2.063 174.417 176.600 -0.200 0.000 1.115 213 E CA -2.259 54.035 56.400 -0.176 0.000 0.929 213 E CB 0.152 29.800 29.700 -0.086 0.000 1.161 213 E HN 0.432 nan 8.360 nan 0.000 0.453 214 P HA -0.051 nan 4.420 nan 0.000 0.268 214 P C -0.127 177.028 177.300 -0.242 0.000 1.204 214 P CA 0.073 62.951 63.100 -0.369 0.000 0.768 214 P CB 0.313 31.354 31.700 -1.098 0.000 0.842 215 T N -0.658 113.853 114.554 -0.071 0.000 2.813 215 T HA 0.066 4.417 4.350 0.003 0.000 0.297 215 T C 1.122 175.882 174.700 0.100 0.000 1.036 215 T CA -0.383 61.737 62.100 0.032 0.000 1.044 215 T CB 0.355 69.251 68.868 0.047 0.000 0.993 215 T HN 0.308 nan 8.240 nan 0.000 0.535 216 D N 1.251 121.755 120.400 0.174 0.000 2.133 216 D HA -0.151 4.491 4.640 0.003 0.000 0.192 216 D C 1.873 178.278 176.300 0.176 0.000 1.001 216 D CA 1.759 55.895 54.000 0.227 0.000 0.844 216 D CB -0.061 40.819 40.800 0.132 0.000 0.944 216 D HN 0.726 nan 8.370 nan 0.000 0.447 217 E N 0.991 121.246 120.200 0.092 0.000 2.110 217 E HA -0.133 4.218 4.350 0.003 0.000 0.193 217 E C 1.991 178.610 176.600 0.031 0.000 0.988 217 E CA 0.734 57.166 56.400 0.053 0.000 0.804 217 E CB -0.252 29.462 29.700 0.024 0.000 0.745 217 E HN 0.449 nan 8.360 nan 0.000 0.458 218 E N -0.649 119.546 120.200 -0.008 0.000 2.152 218 E HA -0.129 4.223 4.350 0.003 0.000 0.192 218 E C 1.588 178.146 176.600 -0.071 0.000 0.983 218 E CA 0.561 56.907 56.400 -0.091 0.000 0.818 218 E CB -0.214 29.390 29.700 -0.160 0.000 0.758 218 E HN 0.404 nan 8.360 nan 0.000 0.467 219 W N 1.466 122.762 121.300 -0.007 0.000 2.465 219 W HA -0.112 4.550 4.660 0.003 0.000 0.268 219 W C 2.219 178.723 176.519 -0.026 0.000 1.242 219 W CA 0.127 57.459 57.345 -0.023 0.000 1.248 219 W CB 0.344 29.784 29.460 -0.033 0.000 1.118 219 W HN 0.017 nan 8.180 nan 0.000 0.587 220 E N -0.127 120.190 120.200 0.195 0.000 2.051 220 E HA -0.166 4.186 4.350 0.003 0.000 0.189 220 E C 2.070 178.709 176.600 0.065 0.000 0.979 220 E CA 0.818 57.282 56.400 0.108 0.000 0.803 220 E CB -0.990 28.750 29.700 0.067 0.000 0.761 220 E HN 0.237 nan 8.360 nan 0.000 0.451 221 L N 1.231 122.468 121.223 0.023 0.000 2.046 221 L HA -0.091 4.251 4.340 0.003 0.000 0.208 221 L C 2.171 179.071 176.870 0.049 0.000 1.077 221 L CA 1.348 56.183 54.840 -0.008 0.000 0.747 221 L CB -0.471 41.519 42.059 -0.116 0.000 0.896 221 L HN 0.046 nan 8.230 nan 0.000 0.432 222 I N -0.575 120.016 120.570 0.034 0.000 2.286 222 I HA -0.304 3.868 4.170 0.003 0.000 0.248 222 I C 2.511 178.662 176.117 0.057 0.000 1.115 222 I CA 1.439 62.745 61.300 0.011 0.000 1.392 222 I CB -0.349 37.624 38.000 -0.046 0.000 1.065 222 I HN 0.325 nan 8.210 nan 0.000 0.418 223 K N 0.533 120.995 120.400 0.103 0.000 2.097 223 K HA -0.133 4.189 4.320 0.003 0.000 0.205 223 K C 2.021 178.658 176.600 0.062 0.000 1.050 223 K CA 1.581 57.920 56.287 0.086 0.000 0.938 223 K CB 0.031 32.580 32.500 0.083 0.000 0.718 223 K HN 0.185 nan 8.250 nan 0.000 0.442 224 T N 0.829 115.417 114.554 0.058 0.000 2.737 224 T HA -0.126 4.226 4.350 0.003 0.000 0.265 224 T C 1.847 176.576 174.700 0.048 0.000 1.038 224 T CA 1.602 63.728 62.100 0.042 0.000 1.144 224 T CB -0.228 68.660 68.868 0.033 0.000 0.866 224 T HN 0.291 nan 8.240 nan 0.000 0.434 225 V N 0.375 120.338 119.914 0.081 0.000 2.453 225 V HA -0.112 4.010 4.120 0.003 0.000 0.247 225 V C 2.320 178.509 176.094 0.158 0.000 1.048 225 V CA 1.990 64.348 62.300 0.097 0.000 1.049 225 V CB -1.601 30.292 31.823 0.116 0.000 0.672 225 V HN 0.366 nan 8.190 nan 0.000 0.457 226 T N 0.675 115.288 114.554 0.097 0.000 2.746 226 T HA -0.136 4.215 4.350 0.003 0.000 0.267 226 T C 1.818 176.597 174.700 0.132 0.000 1.039 226 T CA 2.142 64.308 62.100 0.109 0.000 1.142 226 T CB -0.331 68.569 68.868 0.053 0.000 0.866 226 T HN 0.717 nan 8.240 nan 0.000 0.444 227 E N 1.064 121.319 120.200 0.092 0.000 2.106 227 E HA -0.006 4.345 4.350 0.003 0.000 0.192 227 E C 2.578 179.227 176.600 0.083 0.000 0.984 227 E CA 0.846 57.287 56.400 0.068 0.000 0.806 227 E CB -0.193 29.533 29.700 0.042 0.000 0.750 227 E HN 0.466 nan 8.360 nan 0.000 0.458 228 A N 1.351 124.239 122.820 0.113 0.000 1.902 228 A HA -0.247 4.075 4.320 0.003 0.000 0.217 228 A C 2.004 179.781 177.584 0.322 0.000 1.181 228 A CA 2.017 54.137 52.037 0.138 0.000 0.623 228 A CB -0.724 18.266 19.000 -0.016 0.000 0.818 228 A HN 0.310 nan 8.150 nan 0.000 0.443 229 H N -0.217 119.034 119.070 0.303 0.000 2.326 229 H HA -0.058 4.500 4.556 0.003 0.000 0.301 229 H C 1.822 177.164 175.328 0.023 0.000 1.081 229 H CA 2.005 58.113 56.048 0.101 0.000 1.334 229 H CB -0.450 29.281 29.762 -0.051 0.000 1.385 229 H HN 0.092 nan 8.280 nan 0.000 0.504 230 V N 0.921 120.740 119.914 -0.158 0.000 2.332 230 V HA -0.269 3.853 4.120 0.003 0.000 0.248 230 V C 2.723 178.739 176.094 -0.129 0.000 1.055 230 V CA 1.867 64.048 62.300 -0.199 0.000 1.038 230 V CB -1.341 30.456 31.823 -0.044 0.000 0.651 230 V HN 0.699 nan 8.190 nan 0.000 0.450 231 A N 0.162 122.954 122.820 -0.047 0.000 2.121 231 A HA -0.117 4.205 4.320 0.003 0.000 0.218 231 A C 2.040 179.605 177.584 -0.031 0.000 1.154 231 A CA 1.863 53.885 52.037 -0.024 0.000 0.679 231 A CB -0.548 18.454 19.000 0.004 0.000 0.795 231 A HN 0.658 nan 8.150 nan 0.000 0.458 232 T N -4.976 109.549 114.554 -0.048 0.000 3.182 232 T HA 0.265 4.617 4.350 0.003 0.000 0.277 232 T C 0.649 175.281 174.700 -0.113 0.000 1.013 232 T CA 0.213 62.289 62.100 -0.041 0.000 0.900 232 T CB -0.337 68.558 68.868 0.046 0.000 1.098 232 T HN 0.473 nan 8.240 nan 0.000 0.543 233 N N 0.706 119.290 118.700 -0.192 0.000 2.273 233 N HA 0.347 5.089 4.740 0.003 0.000 0.192 233 N C 0.687 176.127 175.510 -0.116 0.000 1.132 233 N CA 0.419 53.338 53.050 -0.218 0.000 0.887 233 N CB 0.320 38.542 38.487 -0.441 0.000 1.048 233 N HN 0.442 nan 8.380 nan 0.000 0.490 234 A N 1.772 124.544 122.820 -0.080 0.000 2.416 234 A HA -0.223 4.099 4.320 0.003 0.000 0.293 234 A C 0.419 178.010 177.584 0.011 0.000 1.452 234 A CA 1.034 53.054 52.037 -0.028 0.000 0.738 234 A CB -2.018 16.969 19.000 -0.021 0.000 1.123 234 A HN 0.649 nan 8.150 nan 0.000 0.389 235 Q N -0.494 119.320 119.800 0.024 0.000 2.084 235 Q HA 0.328 4.670 4.340 0.003 0.000 0.230 235 Q C 1.419 177.487 176.000 0.114 0.000 0.806 235 Q CA 0.624 56.494 55.803 0.113 0.000 1.083 235 Q CB -0.034 28.793 28.738 0.148 0.000 1.208 235 Q HN 1.136 nan 8.270 nan 0.000 0.462 236 G N 0.719 109.553 108.800 0.058 0.000 2.807 236 G HA2 -0.080 3.882 3.960 0.003 0.000 0.207 236 G HA3 -0.080 3.882 3.960 0.003 0.000 0.207 236 G C 0.191 175.115 174.900 0.040 0.000 1.151 236 G CA 0.769 45.894 45.100 0.041 0.000 0.800 236 G HN 0.344 nan 8.290 nan 0.000 0.523 237 S N -0.934 114.809 115.700 0.072 0.000 2.614 237 S HA 0.275 4.747 4.470 0.003 0.000 0.259 237 S C -0.835 173.849 174.600 0.140 0.000 1.118 237 S CA -0.925 57.314 58.200 0.065 0.000 1.065 237 S CB 0.926 64.153 63.200 0.044 0.000 1.121 237 S HN 0.159 nan 8.310 nan 0.000 0.458 238 H N 3.483 122.549 119.070 -0.007 0.000 3.073 238 H HA 0.044 4.602 4.556 0.003 0.000 0.340 238 H C 1.366 176.661 175.328 -0.055 0.000 1.054 238 H CA 0.652 56.668 56.048 -0.053 0.000 1.372 238 H CB 0.423 30.070 29.762 -0.193 0.000 1.314 238 H HN 0.876 nan 8.280 nan 0.000 0.603 239 W N 3.753 125.043 121.300 -0.016 0.000 2.425 239 W HA -0.068 4.594 4.660 0.003 0.000 0.277 239 W C 1.203 177.690 176.519 -0.052 0.000 1.231 239 W CA 0.358 57.672 57.345 -0.051 0.000 1.248 239 W CB -0.548 28.855 29.460 -0.096 0.000 1.117 239 W HN 0.471 nan 8.180 nan 0.000 0.568 240 K N 1.108 121.139 120.400 -0.614 0.000 2.063 240 K HA -0.197 4.125 4.320 0.003 0.000 0.208 240 K C 1.924 178.440 176.600 -0.140 0.000 1.048 240 K CA 2.093 58.093 56.287 -0.480 0.000 0.928 240 K CB -0.364 31.720 32.500 -0.692 0.000 0.713 240 K HN 0.290 nan 8.250 nan 0.000 0.442 241 Q N -0.103 119.655 119.800 -0.070 0.000 2.403 241 Q HA 0.030 4.372 4.340 0.003 0.000 0.203 241 Q C 0.755 176.770 176.000 0.025 0.000 0.932 241 Q CA 0.470 56.271 55.803 -0.005 0.000 0.945 241 Q CB 0.484 29.227 28.738 0.008 0.000 1.045 241 Q HN 0.178 nan 8.270 nan 0.000 0.511 242 K N 0.184 120.607 120.400 0.037 0.000 2.529 242 K HA 0.123 4.444 4.320 0.003 0.000 0.215 242 K C 0.074 176.710 176.600 0.060 0.000 1.286 242 K CA -0.232 56.087 56.287 0.053 0.000 0.997 242 K CB 0.940 33.475 32.500 0.059 0.000 1.063 242 K HN 0.103 nan 8.250 nan 0.000 0.590 243 R N 1.392 121.929 120.500 0.061 0.000 2.774 243 R HA 0.260 4.602 4.340 0.003 0.000 0.269 243 R C -0.595 175.723 176.300 0.029 0.000 1.068 243 R CA -0.218 55.900 56.100 0.031 0.000 1.180 243 R CB 0.285 30.587 30.300 0.003 0.000 1.077 243 R HN -0.346 nan 8.270 nan 0.000 0.513 244 K N 1.244 121.636 120.400 -0.013 0.000 2.427 244 K HA 0.354 4.676 4.320 0.003 0.000 0.252 244 K C -1.596 175.006 176.600 0.004 0.000 0.931 244 K CA -0.640 55.691 56.287 0.075 0.000 0.793 244 K CB 1.279 33.825 32.500 0.076 0.000 1.211 244 K HN 0.411 nan 8.250 nan 0.000 0.426 245 F N 2.730 122.707 119.950 0.046 0.000 2.410 245 F HA 0.309 4.838 4.527 0.003 0.000 0.348 245 F C 0.464 176.275 175.800 0.018 0.000 1.106 245 F CA -0.817 57.210 58.000 0.045 0.000 1.163 245 F CB 0.579 39.603 39.000 0.040 0.000 1.129 245 F HN 0.254 nan 8.300 nan 0.000 0.516 246 L N 7.139 128.438 121.223 0.127 0.000 2.500 246 L HA 0.307 4.649 4.340 0.003 0.000 0.272 246 L C -2.247 174.640 176.870 0.029 0.000 1.149 246 L CA -1.631 53.217 54.840 0.013 0.000 0.897 246 L CB -0.196 41.826 42.059 -0.061 0.000 1.178 246 L HN 0.315 nan 8.230 nan 0.000 0.473 247 P HA -0.082 nan 4.420 nan 0.000 0.258 247 P C 0.467 177.754 177.300 -0.021 0.000 1.172 247 P CA 0.319 63.415 63.100 -0.007 0.000 0.762 247 P CB 0.417 32.093 31.700 -0.040 0.000 0.764 248 E N 2.987 123.190 120.200 0.005 0.000 2.233 248 E HA -0.301 4.051 4.350 0.003 0.000 0.199 248 E C 0.664 177.258 176.600 -0.011 0.000 1.004 248 E CA 1.876 58.279 56.400 0.006 0.000 0.819 248 E CB -0.006 29.699 29.700 0.008 0.000 0.738 248 E HN 0.562 nan 8.360 nan 0.000 0.478 249 D N -0.404 119.984 120.400 -0.021 0.000 2.317 249 D HA -0.045 4.597 4.640 0.003 0.000 0.211 249 D C 0.662 176.940 176.300 -0.037 0.000 0.966 249 D CA 0.398 54.385 54.000 -0.022 0.000 0.876 249 D CB -0.079 40.711 40.800 -0.017 0.000 0.927 249 D HN 0.174 nan 8.370 nan 0.000 0.519 250 I N 0.751 121.278 120.570 -0.072 0.000 2.371 250 I HA 0.302 4.474 4.170 0.003 0.000 0.290 250 I C 1.329 177.398 176.117 -0.079 0.000 1.028 250 I CA -0.109 61.120 61.300 -0.118 0.000 1.345 250 I CB 1.060 38.892 38.000 -0.280 0.000 1.407 250 I HN 0.283 nan 8.210 nan 0.000 0.501 251 G N 4.354 113.130 108.800 -0.040 0.000 2.179 251 G HA2 -0.302 3.660 3.960 0.003 0.000 0.257 251 G HA3 -0.302 3.660 3.960 0.003 0.000 0.257 251 G C 0.231 175.143 174.900 0.019 0.000 1.010 251 G CA -0.015 45.092 45.100 0.012 0.000 0.736 251 G HN 0.689 nan 8.290 nan 0.000 0.513 252 Q N 0.006 119.808 119.800 0.003 0.000 2.373 252 Q HA 0.609 4.950 4.340 0.003 0.000 0.255 252 Q C 0.987 176.991 176.000 0.006 0.000 0.980 252 Q CA 0.004 55.810 55.803 0.005 0.000 0.882 252 Q CB 0.592 29.329 28.738 -0.002 0.000 1.249 252 Q HN 0.985 nan 8.270 nan 0.000 0.438 253 A N 4.539 127.361 122.820 0.003 0.000 2.540 253 A HA 0.306 4.628 4.320 0.003 0.000 0.239 253 A C -1.982 175.602 177.584 -0.000 0.000 1.061 253 A CA -0.697 51.340 52.037 0.001 0.000 0.758 253 A CB -0.360 18.638 19.000 -0.004 0.000 0.991 253 A HN 0.698 nan 8.150 nan 0.000 0.502 262 G N -0.643 108.103 108.800 -0.090 0.000 2.316 262 G HA2 0.554 4.516 3.960 0.003 0.000 0.296 262 G HA3 0.554 4.516 3.960 0.003 0.000 0.296 262 G C -1.930 172.931 174.900 -0.064 0.000 1.399 262 G CA -0.100 44.963 45.100 -0.061 0.000 0.833 262 G HN 0.930 nan 8.290 nan 0.000 0.565 263 K N 0.568 120.944 120.400 -0.041 0.000 2.182 263 K HA 0.665 4.987 4.320 0.003 0.000 0.262 263 K C -0.049 176.535 176.600 -0.026 0.000 0.957 263 K CA -0.773 55.492 56.287 -0.037 0.000 0.842 263 K CB 2.221 34.705 32.500 -0.027 0.000 1.099 263 K HN 0.424 nan 8.250 nan 0.000 0.438 264 V N 2.385 122.275 119.914 -0.039 0.000 2.585 264 V HA -0.068 4.054 4.120 0.003 0.000 0.296 264 V C 0.655 176.746 176.094 -0.005 0.000 1.035 264 V CA -0.084 62.200 62.300 -0.028 0.000 1.084 264 V CB 0.521 32.276 31.823 -0.113 0.000 0.953 264 V HN 0.787 nan 8.190 nan 0.000 0.483 265 D N 4.694 125.124 120.400 0.050 0.000 2.402 265 D HA 0.127 4.769 4.640 0.003 0.000 0.235 265 D C 1.178 177.538 176.300 0.100 0.000 1.226 265 D CA -0.137 53.901 54.000 0.063 0.000 0.918 265 D CB 0.849 41.693 40.800 0.073 0.000 1.043 265 D HN 0.503 nan 8.370 nan 0.000 0.506 266 L N 2.759 124.022 121.223 0.066 0.000 2.089 266 L HA -0.215 4.127 4.340 0.003 0.000 0.213 266 L C 2.362 179.330 176.870 0.164 0.000 1.079 266 L CA 1.293 56.197 54.840 0.106 0.000 0.758 266 L CB -0.406 41.690 42.059 0.062 0.000 0.891 266 L HN 0.499 nan 8.230 nan 0.000 0.433 267 E N 0.304 120.571 120.200 0.112 0.000 2.072 267 E HA -0.213 4.138 4.350 0.003 0.000 0.191 267 E C 2.271 178.943 176.600 0.121 0.000 0.985 267 E CA 1.112 57.581 56.400 0.114 0.000 0.801 267 E CB 0.023 29.767 29.700 0.074 0.000 0.750 267 E HN 0.457 nan 8.360 nan 0.000 0.452 268 A N 0.797 123.651 122.820 0.057 0.000 1.858 268 A HA -0.188 4.134 4.320 0.003 0.000 0.216 268 A C 2.026 179.580 177.584 -0.050 0.000 1.190 268 A CA 1.380 53.370 52.037 -0.077 0.000 0.617 268 A CB -1.012 18.012 19.000 0.040 0.000 0.827 268 A HN 0.506 nan 8.150 nan 0.000 0.443 269 F N 1.062 121.046 119.950 0.056 0.000 2.126 269 F HA -0.201 4.327 4.527 0.003 0.000 0.299 269 F C 2.741 178.560 175.800 0.033 0.000 1.096 269 F CA 1.906 59.991 58.000 0.141 0.000 1.255 269 F CB -0.457 38.592 39.000 0.082 0.000 0.997 269 F HN 0.251 nan 8.300 nan 0.000 0.479 270 S N -0.757 115.013 115.700 0.116 0.000 2.365 270 S HA -0.318 4.153 4.470 0.003 0.000 0.225 270 S C 1.983 176.476 174.600 -0.179 0.000 1.039 270 S CA 2.017 60.193 58.200 -0.041 0.000 1.033 270 S CB -0.702 62.513 63.200 0.026 0.000 0.887 270 S HN 0.657 nan 8.310 nan 0.000 0.447 271 H N -0.349 118.564 119.070 -0.261 0.000 2.353 271 H HA 0.037 4.595 4.556 0.003 0.000 0.300 271 H C 1.741 176.868 175.328 -0.335 0.000 1.090 271 H CA 2.327 58.178 56.048 -0.329 0.000 1.327 271 H CB -0.414 29.078 29.762 -0.450 0.000 1.383 271 H HN 0.528 nan 8.280 nan 0.000 0.508 272 F N -0.343 119.552 119.950 -0.091 0.000 2.113 272 F HA -0.177 4.352 4.527 0.003 0.000 0.297 272 F C 2.688 178.264 175.800 -0.373 0.000 1.103 272 F CA 1.191 59.066 58.000 -0.209 0.000 1.248 272 F CB -0.460 38.411 39.000 -0.215 0.000 0.999 272 F HN 0.209 nan 8.300 nan 0.000 0.475 273 T N -1.907 112.409 114.554 -0.397 0.000 3.113 273 T HA -0.133 4.219 4.350 0.003 0.000 0.263 273 T C 1.593 176.110 174.700 -0.305 0.000 1.143 273 T CA 0.774 62.545 62.100 -0.549 0.000 1.090 273 T CB -0.345 68.061 68.868 -0.771 0.000 0.922 273 T HN 0.221 nan 8.240 nan 0.000 0.521 274 K N 1.327 121.594 120.400 -0.222 0.000 2.296 274 K HA 0.178 4.499 4.320 0.003 0.000 0.200 274 K C 1.730 178.261 176.600 -0.116 0.000 1.048 274 K CA 0.861 57.053 56.287 -0.159 0.000 0.966 274 K CB -0.082 32.307 32.500 -0.184 0.000 0.754 274 K HN 0.737 nan 8.250 nan 0.000 0.466 275 I N -2.812 117.694 120.570 -0.107 0.000 4.147 275 I HA 0.185 4.357 4.170 0.003 0.000 0.329 275 I C 1.181 177.246 176.117 -0.087 0.000 1.424 275 I CA -0.268 60.989 61.300 -0.073 0.000 1.127 275 I CB 0.229 38.206 38.000 -0.038 0.000 1.128 275 I HN -0.073 nan 8.210 nan 0.000 0.417 276 I N 1.536 122.018 120.570 -0.147 0.000 2.617 276 I HA -0.157 4.015 4.170 0.003 0.000 0.256 276 I C 2.146 178.204 176.117 -0.099 0.000 1.167 276 I CA 1.346 62.541 61.300 -0.174 0.000 1.469 276 I CB 0.232 37.993 38.000 -0.398 0.000 1.098 276 I HN 0.226 nan 8.210 nan 0.000 0.436 277 T N 1.829 116.341 114.554 -0.070 0.000 2.708 277 T HA -0.073 4.279 4.350 0.003 0.000 0.266 277 T C -0.589 174.098 174.700 -0.022 0.000 1.037 277 T CA 1.526 63.617 62.100 -0.016 0.000 1.146 277 T CB -1.199 67.671 68.868 0.005 0.000 0.865 277 T HN 0.300 nan 8.240 nan 0.000 0.435 278 P HA 0.013 nan 4.420 nan 0.000 0.217 278 P C 1.501 178.778 177.300 -0.037 0.000 1.150 278 P CA 1.158 64.240 63.100 -0.030 0.000 0.832 278 P CB -0.187 31.494 31.700 -0.032 0.000 0.787 279 A N -0.493 122.299 122.820 -0.048 0.000 1.877 279 A HA -0.190 4.132 4.320 0.003 0.000 0.216 279 A C 2.214 179.768 177.584 -0.050 0.000 1.186 279 A CA 1.544 53.548 52.037 -0.056 0.000 0.620 279 A CB -1.655 17.306 19.000 -0.066 0.000 0.822 279 A HN 0.093 nan 8.150 nan 0.000 0.443 280 I N -0.734 119.811 120.570 -0.041 0.000 2.163 280 I HA -0.252 3.920 4.170 0.003 0.000 0.243 280 I C 2.645 178.735 176.117 -0.045 0.000 1.085 280 I CA 1.825 63.095 61.300 -0.050 0.000 1.347 280 I CB -0.714 37.259 38.000 -0.045 0.000 1.044 280 I HN 0.253 nan 8.210 nan 0.000 0.408 281 T N 0.327 114.862 114.554 -0.031 0.000 2.720 281 T HA -0.184 4.168 4.350 0.003 0.000 0.268 281 T C 2.022 176.710 174.700 -0.020 0.000 1.037 281 T CA 1.405 63.492 62.100 -0.022 0.000 1.144 281 T CB -0.189 68.670 68.868 -0.015 0.000 0.864 281 T HN 0.288 nan 8.240 nan 0.000 0.444 282 R N 0.154 120.640 120.500 -0.023 0.000 2.115 282 R HA -0.002 4.340 4.340 0.003 0.000 0.230 282 R C 2.410 178.715 176.300 0.008 0.000 1.111 282 R CA 0.723 56.815 56.100 -0.013 0.000 0.976 282 R CB -0.385 29.895 30.300 -0.032 0.000 0.870 282 R HN 0.252 nan 8.270 nan 0.000 0.445 283 V N 0.216 120.120 119.914 -0.017 0.000 2.358 283 V HA -0.199 3.923 4.120 0.003 0.000 0.246 283 V C 2.233 178.331 176.094 0.007 0.000 1.047 283 V CA 1.504 63.801 62.300 -0.005 0.000 1.035 283 V CB -0.209 31.585 31.823 -0.050 0.000 0.658 283 V HN 0.115 nan 8.190 nan 0.000 0.452 284 V N -0.138 119.756 119.914 -0.034 0.000 2.407 284 V HA -0.250 3.871 4.120 0.003 0.000 0.248 284 V C 2.264 178.313 176.094 -0.075 0.000 1.055 284 V CA 2.137 64.399 62.300 -0.063 0.000 1.049 284 V CB -0.589 31.215 31.823 -0.033 0.000 0.662 284 V HN 0.579 nan 8.190 nan 0.000 0.455 285 D N -0.903 119.481 120.400 -0.026 0.000 2.224 285 D HA -0.125 4.517 4.640 0.003 0.000 0.205 285 D C 1.907 178.187 176.300 -0.033 0.000 0.965 285 D CA 0.871 54.856 54.000 -0.025 0.000 0.852 285 D CB 0.083 40.883 40.800 -0.001 0.000 0.947 285 D HN 0.465 nan 8.370 nan 0.000 0.494 286 F N 1.984 121.848 119.950 -0.143 0.000 2.084 286 F HA -0.117 4.411 4.527 0.003 0.000 0.296 286 F C 2.175 177.829 175.800 -0.243 0.000 1.111 286 F CA 1.636 59.544 58.000 -0.153 0.000 1.224 286 F CB -0.500 38.416 39.000 -0.139 0.000 0.991 286 F HN -0.092 nan 8.300 nan 0.000 0.471 287 A N 0.694 123.178 122.820 -0.560 0.000 1.877 287 A HA -0.177 4.145 4.320 0.003 0.000 0.216 287 A C 2.138 179.262 177.584 -0.767 0.000 1.186 287 A CA 1.636 53.063 52.037 -1.017 0.000 0.620 287 A CB -0.667 17.456 19.000 -1.460 0.000 0.822 287 A HN 0.316 nan 8.150 nan 0.000 0.443 288 K N 0.213 120.382 120.400 -0.385 0.000 2.442 288 K HA -0.046 4.275 4.320 0.003 0.000 0.198 288 K C 1.290 177.837 176.600 -0.090 0.000 1.044 288 K CA 0.994 57.237 56.287 -0.074 0.000 0.948 288 K CB -0.172 32.321 32.500 -0.013 0.000 0.762 288 K HN 0.550 nan 8.250 nan 0.000 0.472 289 K N 0.367 120.646 120.400 -0.202 0.000 2.444 289 K HA 0.151 4.473 4.320 0.003 0.000 0.193 289 K C 0.293 176.790 176.600 -0.172 0.000 1.024 289 K CA 0.059 56.251 56.287 -0.158 0.000 1.077 289 K CB 0.273 32.681 32.500 -0.153 0.000 0.833 289 K HN 0.027 nan 8.250 nan 0.000 0.517 290 L N 1.795 122.884 121.223 -0.222 0.000 2.257 290 L HA 0.199 4.541 4.340 0.003 0.000 0.290 290 L C -1.904 174.939 176.870 -0.045 0.000 1.044 290 L CA -1.998 52.751 54.840 -0.151 0.000 0.810 290 L CB 1.128 43.047 42.059 -0.234 0.000 1.193 290 L HN -0.216 nan 8.230 nan 0.000 0.425 291 P HA -0.180 nan 4.420 nan 0.000 0.216 291 P C 1.647 178.893 177.300 -0.090 0.000 1.153 291 P CA 1.618 64.693 63.100 -0.043 0.000 0.858 291 P CB 0.216 31.893 31.700 -0.038 0.000 0.789 292 M N -2.863 116.623 119.600 -0.190 0.000 2.117 292 M HA -0.151 4.331 4.480 0.003 0.000 0.262 292 M C 2.059 178.101 176.300 -0.429 0.000 1.065 292 M CA 1.760 56.731 55.300 -0.548 0.000 1.114 292 M CB -0.986 31.036 32.600 -0.963 0.000 1.361 292 M HN -0.116 nan 8.290 nan 0.000 0.408 293 F N 0.582 120.337 119.950 -0.325 0.000 2.171 293 F HA -0.222 4.307 4.527 0.003 0.000 0.300 293 F C 2.221 177.960 175.800 -0.102 0.000 1.090 293 F CA 1.330 59.220 58.000 -0.182 0.000 1.293 293 F CB -0.255 38.646 39.000 -0.166 0.000 1.013 293 F HN 0.118 nan 8.300 nan 0.000 0.486 294 C N 0.666 119.980 119.300 0.023 0.000 2.437 294 C HA -0.068 4.394 4.460 0.003 0.000 0.283 294 C C 2.340 177.282 174.990 -0.079 0.000 1.424 294 C CA 0.516 59.517 59.018 -0.027 0.000 1.782 294 C CB -1.135 26.621 27.740 0.028 0.000 1.833 294 C HN 0.413 nan 8.230 nan 0.000 0.532 295 E N 0.635 120.795 120.200 -0.068 0.000 2.481 295 E HA 0.150 4.502 4.350 0.003 0.000 0.195 295 E C 0.647 177.234 176.600 -0.021 0.000 1.047 295 E CA 0.275 56.669 56.400 -0.011 0.000 0.867 295 E CB 0.014 29.757 29.700 0.072 0.000 0.858 295 E HN 0.646 nan 8.360 nan 0.000 0.513 296 L N 1.754 122.913 121.223 -0.108 0.000 2.439 296 L HA 0.237 4.579 4.340 0.003 0.000 0.261 296 L C -2.071 174.708 176.870 -0.152 0.000 1.153 296 L CA -1.978 52.787 54.840 -0.126 0.000 0.808 296 L CB 0.002 41.922 42.059 -0.232 0.000 1.126 296 L HN -0.233 nan 8.230 nan 0.000 0.460 297 P HA 0.021 nan 4.420 nan 0.000 0.271 297 P C 0.450 177.684 177.300 -0.110 0.000 1.216 297 P CA -0.362 62.686 63.100 -0.086 0.000 0.771 297 P CB 0.721 32.387 31.700 -0.055 0.000 0.864 298 C N 3.321 122.571 119.300 -0.084 0.000 2.385 298 C HA -0.230 4.232 4.460 0.003 0.000 0.275 298 C C 2.361 177.317 174.990 -0.056 0.000 1.199 298 C CA 1.684 60.660 59.018 -0.069 0.000 1.782 298 C CB -1.556 26.162 27.740 -0.037 0.000 2.068 298 C HN 0.762 nan 8.230 nan 0.000 0.471 299 E N -0.036 120.138 120.200 -0.044 0.000 2.110 299 E HA -0.189 4.162 4.350 0.003 0.000 0.193 299 E C 1.704 178.287 176.600 -0.029 0.000 0.988 299 E CA 1.812 58.195 56.400 -0.028 0.000 0.804 299 E CB -0.122 29.566 29.700 -0.021 0.000 0.745 299 E HN 0.656 nan 8.360 nan 0.000 0.458 300 D N 0.009 120.378 120.400 -0.051 0.000 2.144 300 D HA -0.130 4.512 4.640 0.003 0.000 0.200 300 D C 1.884 178.150 176.300 -0.056 0.000 0.978 300 D CA 0.809 54.781 54.000 -0.046 0.000 0.833 300 D CB -0.124 40.639 40.800 -0.062 0.000 0.961 300 D HN 0.283 nan 8.370 nan 0.000 0.470 301 Q N 0.080 119.795 119.800 -0.143 0.000 2.096 301 Q HA -0.108 4.234 4.340 0.003 0.000 0.204 301 Q C 2.426 178.491 176.000 0.108 0.000 0.982 301 Q CA 0.834 56.556 55.803 -0.134 0.000 0.850 301 Q CB -0.022 28.561 28.738 -0.259 0.000 0.901 301 Q HN 0.360 nan 8.270 nan 0.000 0.422 302 I N 0.477 121.075 120.570 0.045 0.000 2.179 302 I HA -0.299 3.873 4.170 0.003 0.000 0.242 302 I C 2.257 178.404 176.117 0.049 0.000 1.088 302 I CA 1.174 62.503 61.300 0.050 0.000 1.357 302 I CB -0.287 37.724 38.000 0.018 0.000 1.051 302 I HN 0.214 nan 8.210 nan 0.000 0.409 303 I N 0.549 121.142 120.570 0.037 0.000 2.163 303 I HA -0.316 3.856 4.170 0.003 0.000 0.243 303 I C 2.462 178.616 176.117 0.061 0.000 1.085 303 I CA 1.518 62.841 61.300 0.037 0.000 1.347 303 I CB -0.271 37.745 38.000 0.026 0.000 1.044 303 I HN 0.216 nan 8.210 nan 0.000 0.408 304 L N 0.017 121.300 121.223 0.100 0.000 2.131 304 L HA -0.208 4.134 4.340 0.003 0.000 0.210 304 L C 2.484 179.428 176.870 0.125 0.000 1.092 304 L CA 1.175 56.099 54.840 0.141 0.000 0.759 304 L CB -0.445 41.764 42.059 0.249 0.000 0.903 304 L HN 0.307 nan 8.230 nan 0.000 0.435 305 L N -0.422 120.878 121.223 0.129 0.000 2.072 305 L HA -0.174 4.168 4.340 0.003 0.000 0.205 305 L C 2.566 179.437 176.870 0.001 0.000 1.079 305 L CA 1.253 56.127 54.840 0.057 0.000 0.752 305 L CB -0.369 41.727 42.059 0.062 0.000 0.906 305 L HN 0.191 nan 8.230 nan 0.000 0.436 306 K N -0.119 120.281 120.400 -0.000 0.000 2.211 306 K HA -0.074 4.248 4.320 0.003 0.000 0.203 306 K C 2.015 178.627 176.600 0.021 0.000 1.050 306 K CA 1.091 57.361 56.287 -0.028 0.000 0.945 306 K CB -0.229 32.259 32.500 -0.021 0.000 0.732 306 K HN 0.382 nan 8.250 nan 0.000 0.451 307 G N 0.866 109.688 108.800 0.037 0.000 2.453 307 G HA2 -0.195 3.767 3.960 0.003 0.000 0.215 307 G HA3 -0.195 3.767 3.960 0.003 0.000 0.215 307 G C 1.677 176.605 174.900 0.046 0.000 1.147 307 G CA 0.870 45.999 45.100 0.048 0.000 0.802 307 G HN 0.501 nan 8.290 nan 0.000 0.535 308 C N -2.105 117.214 119.300 0.033 0.000 3.065 308 C HA 0.318 4.780 4.460 0.003 0.000 0.285 308 C C 2.533 177.523 174.990 0.000 0.000 1.257 308 C CA -0.172 58.854 59.018 0.014 0.000 1.691 308 C CB -1.122 26.622 27.740 0.007 0.000 2.089 308 C HN 0.393 nan 8.230 nan 0.000 0.630 309 C N 2.004 121.303 119.300 -0.001 0.000 2.336 309 C HA -0.238 4.224 4.460 0.003 0.000 0.275 309 C C 2.807 177.812 174.990 0.024 0.000 1.175 309 C CA 2.599 61.602 59.018 -0.025 0.000 1.771 309 C CB -1.201 26.466 27.740 -0.122 0.000 2.030 309 C HN 0.709 nan 8.230 nan 0.000 0.442 310 M N 0.932 120.616 119.600 0.141 0.000 2.296 310 M HA -0.058 4.424 4.480 0.003 0.000 0.265 310 M C 1.867 178.135 176.300 -0.053 0.000 1.064 310 M CA 1.749 57.077 55.300 0.047 0.000 1.109 310 M CB -0.840 31.724 32.600 -0.060 0.000 1.396 310 M HN 0.517 nan 8.290 nan 0.000 0.430 311 E N -0.089 120.093 120.200 -0.030 0.000 2.028 311 E HA -0.174 4.178 4.350 0.003 0.000 0.191 311 E C 2.051 178.591 176.600 -0.100 0.000 0.988 311 E CA 1.758 58.120 56.400 -0.062 0.000 0.799 311 E CB -0.313 29.361 29.700 -0.044 0.000 0.755 311 E HN 0.553 nan 8.360 nan 0.000 0.447 312 I N 0.837 121.345 120.570 -0.103 0.000 2.252 312 I HA -0.283 3.889 4.170 0.003 0.000 0.245 312 I C 2.501 178.522 176.117 -0.160 0.000 1.102 312 I CA 1.048 62.255 61.300 -0.155 0.000 1.385 312 I CB -0.175 37.722 38.000 -0.172 0.000 1.064 312 I HN 0.168 nan 8.210 nan 0.000 0.414 313 M N -0.316 119.209 119.600 -0.126 0.000 2.117 313 M HA -0.188 4.294 4.480 0.003 0.000 0.262 313 M C 2.507 178.713 176.300 -0.157 0.000 1.065 313 M CA 1.621 56.842 55.300 -0.131 0.000 1.114 313 M CB -0.588 31.956 32.600 -0.095 0.000 1.361 313 M HN 0.113 nan 8.290 nan 0.000 0.408 314 S N 1.127 116.734 115.700 -0.154 0.000 2.382 314 S HA -0.126 4.346 4.470 0.003 0.000 0.228 314 S C 1.796 176.288 174.600 -0.180 0.000 1.027 314 S CA 1.206 59.305 58.200 -0.167 0.000 0.991 314 S CB -0.395 62.718 63.200 -0.146 0.000 0.823 314 S HN 0.352 nan 8.310 nan 0.000 0.469 315 L N 1.854 122.973 121.223 -0.174 0.000 2.093 315 L HA 0.039 4.381 4.340 0.003 0.000 0.208 315 L C 2.105 178.858 176.870 -0.196 0.000 1.085 315 L CA 1.642 56.372 54.840 -0.184 0.000 0.755 315 L CB -0.392 41.556 42.059 -0.185 0.000 0.904 315 L HN 0.089 nan 8.230 nan 0.000 0.435 316 R N -0.638 119.743 120.500 -0.198 0.000 2.092 316 R HA -0.010 4.332 4.340 0.003 0.000 0.231 316 R C 2.227 178.375 176.300 -0.253 0.000 1.119 316 R CA 1.087 57.066 56.100 -0.200 0.000 0.970 316 R CB -0.481 29.716 30.300 -0.171 0.000 0.864 316 R HN 0.521 nan 8.270 nan 0.000 0.440 317 A N 1.030 123.701 122.820 -0.248 0.000 1.929 317 A HA -0.004 4.318 4.320 0.003 0.000 0.216 317 A C 2.304 179.702 177.584 -0.309 0.000 1.176 317 A CA 1.367 53.230 52.037 -0.289 0.000 0.628 317 A CB -0.437 18.409 19.000 -0.256 0.000 0.816 317 A HN 0.357 nan 8.150 nan 0.000 0.444 318 A N 0.070 122.733 122.820 -0.263 0.000 1.969 318 A HA 0.012 4.334 4.320 0.003 0.000 0.218 318 A C 2.156 179.640 177.584 -0.167 0.000 1.169 318 A CA 1.855 53.750 52.037 -0.237 0.000 0.635 318 A CB -1.052 17.817 19.000 -0.219 0.000 0.810 318 A HN 1.132 nan 8.150 nan 0.000 0.445 319 V N -3.291 116.516 119.914 -0.178 0.000 3.217 319 V HA 0.090 4.212 4.120 0.003 0.000 0.264 319 V C 1.360 177.343 176.094 -0.184 0.000 1.135 319 V CA 1.140 63.375 62.300 -0.108 0.000 1.142 319 V CB -0.769 31.009 31.823 -0.075 0.000 0.754 319 V HN 0.456 nan 8.190 nan 0.000 0.484 320 R N -0.038 120.201 120.500 -0.436 0.000 2.702 320 R HA 0.272 4.613 4.340 0.003 0.000 0.314 320 R C -0.256 175.751 176.300 -0.488 0.000 1.152 320 R CA -0.456 55.054 56.100 -0.983 0.000 1.097 320 R CB 0.059 29.424 30.300 -1.557 0.000 1.343 320 R HN 0.650 nan 8.270 nan 0.000 0.575 321 Y N 1.312 121.466 120.300 -0.243 0.000 2.319 321 Y HA 0.126 4.678 4.550 0.003 0.000 0.328 321 Y C -0.434 175.529 175.900 0.104 0.000 1.133 321 Y CA -1.096 56.925 58.100 -0.131 0.000 1.265 321 Y CB 0.785 39.157 38.460 -0.147 0.000 1.218 321 Y HN -0.035 nan 8.280 nan 0.000 0.508 322 D N 8.098 128.184 120.400 -0.522 0.000 2.462 322 D HA 0.353 4.995 4.640 0.003 0.000 0.245 322 D C -2.282 173.632 176.300 -0.643 0.000 1.122 322 D CA -2.666 51.109 54.000 -0.375 0.000 0.864 322 D CB 1.984 42.800 40.800 0.026 0.000 1.098 322 D HN 0.308 nan 8.370 nan 0.000 0.541 323 P HA -0.157 nan 4.420 nan 0.000 0.216 323 P C 0.865 178.131 177.300 -0.058 0.000 1.153 323 P CA 1.276 64.202 63.100 -0.290 0.000 0.858 323 P CB 0.384 32.039 31.700 -0.074 0.000 0.789 324 E N -0.299 119.877 120.200 -0.040 0.000 2.038 324 E HA -0.146 4.206 4.350 0.003 0.000 0.195 324 E C 1.977 178.609 176.600 0.052 0.000 1.000 324 E CA 1.900 58.309 56.400 0.016 0.000 0.803 324 E CB -0.613 29.095 29.700 0.013 0.000 0.750 324 E HN 0.345 nan 8.360 nan 0.000 0.448 325 S N -0.011 115.744 115.700 0.091 0.000 2.548 325 S HA 0.005 4.477 4.470 0.003 0.000 0.215 325 S C 0.261 174.987 174.600 0.210 0.000 0.976 325 S CA -0.069 58.235 58.200 0.174 0.000 0.908 325 S CB 0.038 63.455 63.200 0.362 0.000 0.781 325 S HN 0.181 nan 8.310 nan 0.000 0.519 326 E N 1.685 121.990 120.200 0.176 0.000 2.252 326 E HA -0.156 4.196 4.350 0.003 0.000 0.218 326 E C -0.161 176.736 176.600 0.495 0.000 1.253 326 E CA 0.921 57.512 56.400 0.318 0.000 0.705 326 E CB -2.442 27.405 29.700 0.245 0.000 1.172 326 E HN 0.883 nan 8.360 nan 0.000 0.369 327 T N -2.664 112.158 114.554 0.446 0.000 2.812 327 T HA 0.767 5.119 4.350 0.003 0.000 0.294 327 T C -0.249 174.574 174.700 0.206 0.000 1.159 327 T CA -1.030 61.354 62.100 0.473 0.000 1.008 327 T CB 2.068 71.110 68.868 0.290 0.000 1.289 327 T HN 0.120 nan 8.240 nan 0.000 0.514 328 L N 1.128 122.378 121.223 0.045 0.000 2.341 328 L HA 0.538 4.880 4.340 0.003 0.000 0.278 328 L C -0.275 176.518 176.870 -0.129 0.000 1.005 328 L CA -0.883 53.842 54.840 -0.192 0.000 0.818 328 L CB 2.336 44.143 42.059 -0.421 0.000 1.259 328 L HN 0.823 nan 8.230 nan 0.000 0.418 329 T N 4.630 119.055 114.554 -0.215 0.000 2.811 329 T HA 0.403 4.755 4.350 0.003 0.000 0.309 329 T C 0.194 174.767 174.700 -0.212 0.000 1.005 329 T CA -0.429 61.567 62.100 -0.172 0.000 0.955 329 T CB -0.048 68.790 68.868 -0.050 0.000 0.970 329 T HN 0.266 nan 8.240 nan 0.000 0.496 330 L N 4.042 125.193 121.223 -0.120 0.000 2.410 330 L HA 0.192 4.534 4.340 0.003 0.000 0.273 330 L C 0.822 177.636 176.870 -0.093 0.000 1.144 330 L CA -0.455 54.320 54.840 -0.108 0.000 0.863 330 L CB -0.070 41.974 42.059 -0.025 0.000 1.140 330 L HN 0.630 nan 8.230 nan 0.000 0.463 331 N N 2.161 120.789 118.700 -0.121 0.000 2.778 331 N HA -0.209 4.532 4.740 0.003 0.000 0.249 331 N C 0.993 176.458 175.510 -0.075 0.000 1.069 331 N CA 1.348 54.342 53.050 -0.093 0.000 0.831 331 N CB -1.226 37.227 38.487 -0.056 0.000 1.142 331 N HN 1.100 nan 8.380 nan 0.000 0.573 332 G N -0.014 108.721 108.800 -0.108 0.000 2.179 332 G HA2 -0.348 3.614 3.960 0.003 0.000 0.257 332 G HA3 -0.348 3.614 3.960 0.003 0.000 0.257 332 G C 0.549 175.492 174.900 0.072 0.000 1.010 332 G CA 1.582 46.682 45.100 0.000 0.000 0.736 332 G HN 0.833 nan 8.290 nan 0.000 0.513 333 E N -2.170 118.039 120.200 0.015 0.000 2.555 333 E HA 0.356 4.708 4.350 0.003 0.000 0.209 333 E C 1.006 177.600 176.600 -0.009 0.000 0.847 333 E CA -0.258 56.153 56.400 0.019 0.000 1.438 333 E CB 0.301 30.009 29.700 0.015 0.000 1.420 333 E HN 0.480 nan 8.360 nan 0.000 0.755 334 M N 2.337 121.923 119.600 -0.024 0.000 2.046 334 M HA 0.599 5.081 4.480 0.003 0.000 0.309 334 M C -1.434 174.825 176.300 -0.069 0.000 0.935 334 M CA -0.623 54.659 55.300 -0.030 0.000 0.915 334 M CB 1.589 34.206 32.600 0.028 0.000 1.474 334 M HN 0.186 nan 8.290 nan 0.000 0.415 335 A N 4.851 127.544 122.820 -0.212 0.000 2.354 335 A HA 0.606 4.928 4.320 0.003 0.000 0.281 335 A C -0.418 177.136 177.584 -0.049 0.000 1.174 335 A CA -0.498 51.367 52.037 -0.287 0.000 0.828 335 A CB 0.133 18.538 19.000 -0.992 0.000 1.099 335 A HN 0.865 nan 8.150 nan 0.000 0.516 336 V N 0.857 120.835 119.914 0.107 0.000 3.001 336 V HA 0.909 5.030 4.120 0.003 0.000 0.314 336 V C 0.129 176.430 176.094 0.344 0.000 1.099 336 V CA -0.125 62.318 62.300 0.239 0.000 0.989 336 V CB 1.375 33.411 31.823 0.355 0.000 1.040 336 V HN 1.084 nan 8.190 nan 0.000 0.434 337 T N -0.191 114.532 114.554 0.282 0.000 2.881 337 T HA 0.422 4.774 4.350 0.003 0.000 0.278 337 T C 0.929 175.632 174.700 0.004 0.000 0.982 337 T CA 0.022 62.239 62.100 0.194 0.000 0.989 337 T CB 1.418 70.337 68.868 0.084 0.000 1.058 337 T HN 0.910 nan 8.240 nan 0.000 0.529 338 R N 0.279 120.410 120.500 -0.614 0.000 2.127 338 R HA -0.055 4.287 4.340 0.003 0.000 0.238 338 R C 2.351 178.493 176.300 -0.263 0.000 1.134 338 R CA 1.795 57.340 56.100 -0.926 0.000 0.975 338 R CB -1.043 28.582 30.300 -1.125 0.000 0.865 338 R HN 0.887 nan 8.270 nan 0.000 0.447 339 G N -0.217 108.497 108.800 -0.143 0.000 2.395 339 G HA2 -0.231 3.731 3.960 0.003 0.000 0.214 339 G HA3 -0.231 3.731 3.960 0.003 0.000 0.214 339 G C 1.146 176.075 174.900 0.048 0.000 1.177 339 G CA 0.282 45.359 45.100 -0.039 0.000 0.794 339 G HN 0.370 nan 8.290 nan 0.000 0.532 340 Q N -0.501 119.359 119.800 0.100 0.000 2.096 340 Q HA -0.063 4.279 4.340 0.003 0.000 0.204 340 Q C 2.448 178.658 176.000 0.350 0.000 0.982 340 Q CA 1.096 57.014 55.803 0.191 0.000 0.850 340 Q CB -0.270 28.587 28.738 0.199 0.000 0.901 340 Q HN 0.396 nan 8.270 nan 0.000 0.422 341 L N 1.086 122.484 121.223 0.291 0.000 2.093 341 L HA -0.151 4.191 4.340 0.003 0.000 0.208 341 L C 2.162 179.078 176.870 0.077 0.000 1.085 341 L CA 1.796 56.713 54.840 0.129 0.000 0.755 341 L CB -0.294 41.824 42.059 0.098 0.000 0.904 341 L HN 0.022 nan 8.230 nan 0.000 0.435 342 K N -0.806 119.644 120.400 0.083 0.000 2.007 342 K HA -0.119 4.203 4.320 0.003 0.000 0.206 342 K C 1.776 178.425 176.600 0.082 0.000 1.047 342 K CA 1.449 57.768 56.287 0.055 0.000 0.937 342 K CB -0.054 32.454 32.500 0.014 0.000 0.718 342 K HN 0.321 nan 8.250 nan 0.000 0.438 343 N N 0.260 119.019 118.700 0.098 0.000 2.453 343 N HA -0.074 4.668 4.740 0.003 0.000 0.183 343 N C 1.582 177.197 175.510 0.175 0.000 1.041 343 N CA 1.105 54.215 53.050 0.100 0.000 0.900 343 N CB -0.252 38.281 38.487 0.077 0.000 0.961 343 N HN 0.384 nan 8.380 nan 0.000 0.443 344 G N -0.488 108.489 108.800 0.296 0.000 2.625 344 G HA2 0.158 4.120 3.960 0.003 0.000 0.214 344 G HA3 0.158 4.120 3.960 0.003 0.000 0.214 344 G C 1.042 176.215 174.900 0.455 0.000 1.132 344 G CA 0.954 46.363 45.100 0.515 0.000 0.782 344 G HN 0.491 nan 8.290 nan 0.000 0.538 345 G N -0.548 108.406 108.800 0.257 0.000 2.624 345 G HA2 -0.220 3.742 3.960 0.003 0.000 0.190 345 G HA3 -0.220 3.742 3.960 0.003 0.000 0.190 345 G C 1.166 176.153 174.900 0.146 0.000 1.008 345 G CA 0.126 45.356 45.100 0.217 0.000 0.731 345 G HN 0.274 nan 8.290 nan 0.000 0.478 346 L N 1.614 122.900 121.223 0.106 0.000 2.478 346 L HA 0.314 4.656 4.340 0.003 0.000 0.223 346 L C 2.319 179.219 176.870 0.050 0.000 1.140 346 L CA 0.964 55.850 54.840 0.077 0.000 0.842 346 L CB -0.811 41.267 42.059 0.031 0.000 0.953 346 L HN 0.833 nan 8.230 nan 0.000 0.452 347 G N 1.083 109.906 108.800 0.037 0.000 2.611 347 G HA2 -0.431 3.531 3.960 0.003 0.000 0.301 347 G HA3 -0.431 3.531 3.960 0.003 0.000 0.301 347 G C 0.894 175.799 174.900 0.009 0.000 1.233 347 G CA 1.181 46.287 45.100 0.009 0.000 0.993 347 G HN 0.255 nan 8.290 nan 0.000 0.553 348 V N -0.906 119.008 119.914 0.000 0.000 2.970 348 V HA 0.074 4.195 4.120 0.003 0.000 0.260 348 V C 2.770 178.872 176.094 0.014 0.000 1.100 348 V CA 2.333 64.634 62.300 0.001 0.000 1.122 348 V CB -0.475 31.345 31.823 -0.005 0.000 0.721 348 V HN 0.970 nan 8.190 nan 0.000 0.483 349 V N 0.845 120.773 119.914 0.023 0.000 2.594 349 V HA -0.225 3.897 4.120 0.003 0.000 0.253 349 V C 2.894 179.007 176.094 0.032 0.000 1.069 349 V CA 2.321 64.638 62.300 0.027 0.000 1.082 349 V CB -0.739 31.113 31.823 0.048 0.000 0.680 349 V HN 0.737 nan 8.190 nan 0.000 0.469 350 S N -0.221 115.506 115.700 0.046 0.000 2.368 350 S HA -0.239 4.233 4.470 0.003 0.000 0.225 350 S C 1.783 176.473 174.600 0.150 0.000 1.030 350 S CA 1.853 60.113 58.200 0.100 0.000 0.999 350 S CB -0.373 62.872 63.200 0.076 0.000 0.844 350 S HN 0.660 nan 8.310 nan 0.000 0.459 351 D N 1.353 121.792 120.400 0.064 0.000 2.097 351 D HA -0.019 4.623 4.640 0.003 0.000 0.195 351 D C 2.319 178.652 176.300 0.055 0.000 0.989 351 D CA 1.313 55.343 54.000 0.049 0.000 0.827 351 D CB -0.682 40.120 40.800 0.003 0.000 0.966 351 D HN 0.508 nan 8.370 nan 0.000 0.456 352 A N 1.126 123.960 122.820 0.024 0.000 1.883 352 A HA -0.180 4.142 4.320 0.003 0.000 0.217 352 A C 2.402 179.971 177.584 -0.026 0.000 1.186 352 A CA 1.177 53.209 52.037 -0.007 0.000 0.624 352 A CB -0.802 18.189 19.000 -0.015 0.000 0.822 352 A HN 0.208 nan 8.150 nan 0.000 0.444 353 I N -2.349 118.210 120.570 -0.017 0.000 2.252 353 I HA -0.210 3.962 4.170 0.003 0.000 0.245 353 I C 2.311 178.341 176.117 -0.146 0.000 1.102 353 I CA 1.278 62.524 61.300 -0.090 0.000 1.385 353 I CB -0.431 37.506 38.000 -0.105 0.000 1.064 353 I HN 0.276 nan 8.210 nan 0.000 0.414 354 F N 1.120 120.982 119.950 -0.146 0.000 2.134 354 F HA -0.174 4.355 4.527 0.003 0.000 0.299 354 F C 2.774 178.395 175.800 -0.299 0.000 1.097 354 F CA 1.483 59.353 58.000 -0.215 0.000 1.264 354 F CB -0.365 38.556 39.000 -0.133 0.000 1.001 354 F HN -0.118 nan 8.300 nan 0.000 0.479 355 R N -0.126 120.363 120.500 -0.019 0.000 2.080 355 R HA -0.218 4.124 4.340 0.003 0.000 0.236 355 R C 2.217 178.431 176.300 -0.143 0.000 1.137 355 R CA 1.785 57.840 56.100 -0.076 0.000 0.943 355 R CB -1.098 29.178 30.300 -0.041 0.000 0.846 355 R HN 0.275 nan 8.270 nan 0.000 0.431 356 L N 0.342 121.474 121.223 -0.152 0.000 2.079 356 L HA -0.063 4.279 4.340 0.003 0.000 0.210 356 L C 2.096 178.835 176.870 -0.218 0.000 1.081 356 L CA 2.202 56.936 54.840 -0.177 0.000 0.752 356 L CB -0.865 41.091 42.059 -0.172 0.000 0.896 356 L HN 0.211 nan 8.230 nan 0.000 0.433 357 G N -0.923 107.697 108.800 -0.301 0.000 2.408 357 G HA2 -0.250 3.712 3.960 0.003 0.000 0.217 357 G HA3 -0.250 3.712 3.960 0.003 0.000 0.217 357 G C 1.531 176.216 174.900 -0.358 0.000 1.150 357 G CA 0.963 45.861 45.100 -0.336 0.000 0.776 357 G HN 0.416 nan 8.290 nan 0.000 0.542 358 M N 1.435 120.736 119.600 -0.499 0.000 2.132 358 M HA -0.057 4.425 4.480 0.003 0.000 0.263 358 M C 2.933 179.232 176.300 -0.000 0.000 1.065 358 M CA 1.661 56.804 55.300 -0.261 0.000 1.122 358 M CB -0.097 32.382 32.600 -0.200 0.000 1.365 358 M HN 0.388 nan 8.290 nan 0.000 0.411 359 S N 0.161 115.843 115.700 -0.031 0.000 2.481 359 S HA 0.007 4.479 4.470 0.003 0.000 0.231 359 S C 1.673 176.338 174.600 0.108 0.000 0.996 359 S CA 0.577 58.812 58.200 0.058 0.000 0.942 359 S CB -0.565 62.632 63.200 -0.004 0.000 0.768 359 S HN 0.479 nan 8.310 nan 0.000 0.520 360 L N 0.939 122.159 121.223 -0.006 0.000 2.418 360 L HA 0.090 4.432 4.340 0.003 0.000 0.218 360 L C 2.799 179.834 176.870 0.275 0.000 1.125 360 L CA 0.469 55.296 54.840 -0.021 0.000 0.835 360 L CB -0.590 41.401 42.059 -0.115 0.000 0.953 360 L HN 0.362 nan 8.230 nan 0.000 0.454 361 S N 0.339 116.204 115.700 0.275 0.000 2.372 361 S HA -0.225 4.247 4.470 0.003 0.000 0.227 361 S C 2.165 176.953 174.600 0.312 0.000 1.044 361 S CA 2.070 60.448 58.200 0.296 0.000 1.050 361 S CB -0.102 63.271 63.200 0.288 0.000 0.901 361 S HN 0.648 nan 8.310 nan 0.000 0.447 362 S N -0.064 115.835 115.700 0.331 0.000 2.515 362 S HA 0.048 4.520 4.470 0.003 0.000 0.231 362 S C 1.345 176.071 174.600 0.210 0.000 0.987 362 S CA 0.518 58.847 58.200 0.215 0.000 0.936 362 S CB -0.619 62.633 63.200 0.087 0.000 0.766 362 S HN 0.478 nan 8.310 nan 0.000 0.528 363 F N 2.086 122.157 119.950 0.202 0.000 2.558 363 F HA 0.266 4.795 4.527 0.003 0.000 0.298 363 F C 1.032 177.029 175.800 0.329 0.000 1.119 363 F CA -0.400 57.768 58.000 0.280 0.000 1.451 363 F CB -1.396 37.708 39.000 0.173 0.000 1.091 363 F HN 0.161 nan 8.300 nan 0.000 0.563 364 N N 0.569 119.541 118.700 0.452 0.000 2.696 364 N HA -0.227 4.515 4.740 0.003 0.000 0.249 364 N C -0.658 175.106 175.510 0.424 0.000 1.090 364 N CA -0.110 53.174 53.050 0.389 0.000 0.716 364 N CB -1.526 37.160 38.487 0.332 0.000 1.020 364 N HN 0.210 nan 8.380 nan 0.000 0.548 365 L N 0.622 122.093 121.223 0.413 0.000 2.559 365 L HA -0.011 4.331 4.340 0.003 0.000 0.282 365 L C 1.077 178.146 176.870 0.331 0.000 1.232 365 L CA 0.175 55.259 54.840 0.406 0.000 0.885 365 L CB 0.055 42.298 42.059 0.306 0.000 1.131 365 L HN 0.249 nan 8.230 nan 0.000 0.498 366 D N 0.439 121.051 120.400 0.354 0.000 2.506 366 D HA 0.092 4.734 4.640 0.003 0.000 0.272 366 D C 0.485 176.923 176.300 0.229 0.000 1.214 366 D CA -0.645 53.528 54.000 0.288 0.000 1.067 366 D CB 0.555 41.542 40.800 0.312 0.000 1.117 366 D HN 0.339 nan 8.370 nan 0.000 0.578 367 D N -0.745 119.783 120.400 0.214 0.000 2.133 367 D HA -0.146 4.496 4.640 0.003 0.000 0.195 367 D C 1.849 178.220 176.300 0.117 0.000 0.997 367 D CA 1.700 55.830 54.000 0.217 0.000 0.840 367 D CB -0.490 40.441 40.800 0.219 0.000 0.947 367 D HN 0.481 nan 8.370 nan 0.000 0.452 368 T N 0.893 115.485 114.554 0.063 0.000 2.746 368 T HA -0.138 4.214 4.350 0.003 0.000 0.267 368 T C 1.813 176.382 174.700 -0.219 0.000 1.039 368 T CA 1.226 63.245 62.100 -0.135 0.000 1.142 368 T CB -0.141 68.493 68.868 -0.390 0.000 0.866 368 T HN 0.316 nan 8.240 nan 0.000 0.444 369 E N 0.324 120.518 120.200 -0.010 0.000 2.106 369 E HA -0.055 4.296 4.350 0.003 0.000 0.192 369 E C 2.345 178.870 176.600 -0.124 0.000 0.984 369 E CA 0.746 57.149 56.400 0.005 0.000 0.806 369 E CB -0.146 29.844 29.700 0.483 0.000 0.750 369 E HN 0.237 nan 8.360 nan 0.000 0.458 370 V N 1.423 121.273 119.914 -0.108 0.000 2.427 370 V HA -0.246 3.875 4.120 0.003 0.000 0.248 370 V C 2.308 178.099 176.094 -0.505 0.000 1.051 370 V CA 1.707 63.849 62.300 -0.262 0.000 1.048 370 V CB -0.675 30.973 31.823 -0.292 0.000 0.666 370 V HN 0.310 nan 8.190 nan 0.000 0.456 371 A N 0.033 122.535 122.820 -0.531 0.000 1.865 371 A HA -0.191 4.131 4.320 0.003 0.000 0.217 371 A C 2.219 179.605 177.584 -0.331 0.000 1.191 371 A CA 1.959 53.718 52.037 -0.463 0.000 0.623 371 A CB -0.612 18.298 19.000 -0.150 0.000 0.826 371 A HN 0.489 nan 8.150 nan 0.000 0.444 372 L N -0.860 120.106 121.223 -0.428 0.000 2.083 372 L HA -0.162 4.180 4.340 0.003 0.000 0.209 372 L C 2.632 179.281 176.870 -0.368 0.000 1.083 372 L CA 0.930 55.467 54.840 -0.504 0.000 0.752 372 L CB -0.478 40.982 42.059 -0.999 0.000 0.899 372 L HN 0.418 nan 8.230 nan 0.000 0.433 373 L N -0.514 120.528 121.223 -0.301 0.000 2.012 373 L HA -0.293 4.049 4.340 0.003 0.000 0.210 373 L C 2.787 179.588 176.870 -0.115 0.000 1.073 373 L CA 1.551 56.389 54.840 -0.002 0.000 0.748 373 L CB -0.246 41.826 42.059 0.021 0.000 0.891 373 L HN 0.381 nan 8.230 nan 0.000 0.431 374 Q N -0.830 118.823 119.800 -0.245 0.000 2.096 374 Q HA -0.246 4.096 4.340 0.003 0.000 0.204 374 Q C 2.285 178.221 176.000 -0.108 0.000 0.982 374 Q CA 1.724 57.376 55.803 -0.253 0.000 0.850 374 Q CB -0.302 28.077 28.738 -0.599 0.000 0.901 374 Q HN 0.621 nan 8.270 nan 0.000 0.422 375 A N 0.387 123.100 122.820 -0.179 0.000 1.908 375 A HA -0.172 4.150 4.320 0.003 0.000 0.218 375 A C 2.343 179.728 177.584 -0.333 0.000 1.181 375 A CA 1.576 53.317 52.037 -0.493 0.000 0.627 375 A CB -0.756 17.422 19.000 -1.371 0.000 0.818 375 A HN 0.225 nan 8.150 nan 0.000 0.445 376 V N 0.021 119.846 119.914 -0.148 0.000 2.295 376 V HA -0.259 3.862 4.120 0.003 0.000 0.246 376 V C 2.569 178.674 176.094 0.017 0.000 1.049 376 V CA 1.975 64.289 62.300 0.024 0.000 1.024 376 V CB -0.831 31.066 31.823 0.123 0.000 0.648 376 V HN 0.576 nan 8.190 nan 0.000 0.447 377 L N -0.727 120.487 121.223 -0.016 0.000 2.042 377 L HA -0.212 4.130 4.340 0.003 0.000 0.210 377 L C 2.480 179.355 176.870 0.009 0.000 1.076 377 L CA 1.417 56.249 54.840 -0.013 0.000 0.749 377 L CB -0.670 41.362 42.059 -0.045 0.000 0.893 377 L HN 0.346 nan 8.230 nan 0.000 0.432 378 L N -0.359 120.865 121.223 0.001 0.000 1.989 378 L HA -0.169 4.173 4.340 0.003 0.000 0.211 378 L C 1.743 178.670 176.870 0.095 0.000 1.071 378 L CA 1.783 56.642 54.840 0.033 0.000 0.749 378 L CB -0.334 41.719 42.059 -0.010 0.000 0.890 378 L HN 0.166 nan 8.230 nan 0.000 0.431 379 M N 0.823 120.484 119.600 0.102 0.000 3.742 379 M HA 0.126 4.608 4.480 0.003 0.000 0.197 379 M C 0.162 176.546 176.300 0.140 0.000 1.417 379 M CA 0.365 55.771 55.300 0.178 0.000 1.653 379 M CB -1.395 31.367 32.600 0.271 0.000 1.079 379 M HN 0.141 nan 8.290 nan 0.000 0.558 380 S N 0.948 116.710 115.700 0.104 0.000 2.409 380 S HA 0.153 4.625 4.470 0.003 0.000 0.308 380 S C 1.260 175.903 174.600 0.071 0.000 1.080 380 S CA -0.473 57.772 58.200 0.075 0.000 1.081 380 S CB 0.567 63.798 63.200 0.051 0.000 1.009 380 S HN 0.653 nan 8.310 nan 0.000 0.502 381 S N 1.332 117.072 115.700 0.067 0.000 2.603 381 S HA -0.083 4.389 4.470 0.003 0.000 0.229 381 S C 0.827 175.446 174.600 0.033 0.000 0.972 381 S CA 0.304 58.534 58.200 0.050 0.000 0.935 381 S CB -0.280 62.944 63.200 0.041 0.000 0.769 381 S HN 0.748 nan 8.310 nan 0.000 0.536 382 D N 0.279 120.697 120.400 0.031 0.000 2.340 382 D HA 0.055 4.697 4.640 0.003 0.000 0.217 382 D C 0.333 176.646 176.300 0.021 0.000 1.081 382 D CA -0.373 53.640 54.000 0.021 0.000 0.842 382 D CB -0.175 40.635 40.800 0.016 0.000 0.934 382 D HN 0.122 nan 8.370 nan 0.000 0.511 383 R N 1.515 122.031 120.500 0.028 0.000 2.491 383 R HA 0.281 4.623 4.340 0.003 0.000 0.283 383 R C -2.330 173.982 176.300 0.020 0.000 1.072 383 R CA -1.608 54.508 56.100 0.027 0.000 1.048 383 R CB -0.548 29.773 30.300 0.036 0.000 0.983 383 R HN 0.082 nan 8.270 nan 0.000 0.450 384 P HA 0.049 nan 4.420 nan 0.000 0.267 384 P C 0.687 177.994 177.300 0.011 0.000 1.205 384 P CA 0.764 63.871 63.100 0.012 0.000 0.765 384 P CB 0.590 32.297 31.700 0.011 0.000 0.828 385 G N 2.001 110.805 108.800 0.007 0.000 2.195 385 G HA2 -0.232 3.730 3.960 0.003 0.000 0.246 385 G HA3 -0.232 3.730 3.960 0.003 0.000 0.246 385 G C 0.046 174.948 174.900 0.003 0.000 0.984 385 G CA -0.467 44.636 45.100 0.004 0.000 0.633 385 G HN 0.451 nan 8.290 nan 0.000 0.525 386 L N 0.540 121.767 121.223 0.006 0.000 2.456 386 L HA 0.463 4.805 4.340 0.003 0.000 0.272 386 L C 1.859 178.728 176.870 -0.002 0.000 1.189 386 L CA 0.336 55.179 54.840 0.005 0.000 0.846 386 L CB 0.995 43.062 42.059 0.014 0.000 1.111 386 L HN 0.267 nan 8.230 nan 0.000 0.475 387 A N 1.900 124.715 122.820 -0.008 0.000 1.887 387 A HA 0.001 4.323 4.320 0.003 0.000 0.210 387 A C 1.155 178.730 177.584 -0.015 0.000 1.221 387 A CA 0.335 52.365 52.037 -0.012 0.000 0.635 387 A CB -0.234 18.756 19.000 -0.016 0.000 0.881 387 A HN 0.765 nan 8.150 nan 0.000 0.456 388 C N 1.450 120.740 119.300 -0.018 0.000 3.057 388 C HA 0.362 4.824 4.460 0.003 0.000 0.563 388 C C 1.918 176.892 174.990 -0.026 0.000 1.129 388 C CA -0.661 58.341 59.018 -0.027 0.000 1.284 388 C CB -1.856 25.866 27.740 -0.029 0.000 1.532 388 C HN 0.388 nan 8.230 nan 0.000 0.631 389 V N 1.386 121.288 119.914 -0.019 0.000 2.332 389 V HA -0.237 3.885 4.120 0.003 0.000 0.248 389 V C 2.629 178.705 176.094 -0.029 0.000 1.055 389 V CA 2.425 64.718 62.300 -0.012 0.000 1.038 389 V CB -0.413 31.406 31.823 -0.007 0.000 0.651 389 V HN 0.737 nan 8.190 nan 0.000 0.450 390 E N 0.426 120.598 120.200 -0.047 0.000 2.031 390 E HA -0.223 4.129 4.350 0.003 0.000 0.193 390 E C 2.353 178.878 176.600 -0.126 0.000 0.994 390 E CA 1.577 57.936 56.400 -0.068 0.000 0.800 390 E CB -0.212 29.449 29.700 -0.065 0.000 0.752 390 E HN 0.491 nan 8.360 nan 0.000 0.447 391 R N 0.016 120.411 120.500 -0.176 0.000 2.094 391 R HA -0.145 4.197 4.340 0.003 0.000 0.239 391 R C 2.572 178.580 176.300 -0.487 0.000 1.137 391 R CA 1.901 57.774 56.100 -0.378 0.000 0.943 391 R CB -0.589 29.516 30.300 -0.325 0.000 0.850 391 R HN 0.297 nan 8.270 nan 0.000 0.433 392 I N 0.578 121.056 120.570 -0.154 0.000 2.179 392 I HA -0.265 3.907 4.170 0.003 0.000 0.242 392 I C 2.660 178.825 176.117 0.080 0.000 1.088 392 I CA 1.152 62.503 61.300 0.085 0.000 1.357 392 I CB -0.365 37.709 38.000 0.123 0.000 1.051 392 I HN 0.217 nan 8.210 nan 0.000 0.409 393 E N 1.322 121.532 120.200 0.017 0.000 2.097 393 E HA -0.301 4.051 4.350 0.003 0.000 0.196 393 E C 2.110 178.729 176.600 0.030 0.000 1.000 393 E CA 1.551 57.971 56.400 0.034 0.000 0.804 393 E CB -0.160 29.544 29.700 0.005 0.000 0.740 393 E HN 0.416 nan 8.360 nan 0.000 0.454 394 K N -0.475 119.890 120.400 -0.057 0.000 2.026 394 K HA -0.181 4.141 4.320 0.003 0.000 0.208 394 K C 2.161 178.773 176.600 0.021 0.000 1.048 394 K CA 1.242 57.485 56.287 -0.072 0.000 0.929 394 K CB -0.272 32.113 32.500 -0.191 0.000 0.713 394 K HN 0.050 nan 8.250 nan 0.000 0.439 395 Y N 1.697 122.029 120.300 0.054 0.000 2.128 395 Y HA -0.235 4.317 4.550 0.003 0.000 0.284 395 Y C 2.662 178.679 175.900 0.195 0.000 1.154 395 Y CA 1.536 59.684 58.100 0.080 0.000 1.149 395 Y CB -0.935 37.628 38.460 0.171 0.000 0.976 395 Y HN 0.308 nan 8.280 nan 0.000 0.505 396 Q N 0.147 120.183 119.800 0.394 0.000 2.061 396 Q HA -0.218 4.123 4.340 0.003 0.000 0.204 396 Q C 1.761 177.934 176.000 0.288 0.000 0.984 396 Q CA 1.881 57.904 55.803 0.367 0.000 0.846 396 Q CB -0.169 28.707 28.738 0.231 0.000 0.902 396 Q HN 0.472 nan 8.270 nan 0.000 0.421 397 D N -0.500 120.006 120.400 0.176 0.000 2.149 397 D HA -0.113 4.529 4.640 0.003 0.000 0.198 397 D C 1.989 178.340 176.300 0.085 0.000 0.990 397 D CA 1.079 55.154 54.000 0.124 0.000 0.839 397 D CB 0.057 40.901 40.800 0.073 0.000 0.948 397 D HN 0.177 nan 8.370 nan 0.000 0.460 398 S N -0.012 115.705 115.700 0.028 0.000 2.370 398 S HA -0.136 4.336 4.470 0.003 0.000 0.226 398 S C 1.804 176.325 174.600 -0.132 0.000 1.033 398 S CA 0.817 58.954 58.200 -0.106 0.000 1.011 398 S CB -0.304 62.764 63.200 -0.220 0.000 0.852 398 S HN 0.257 nan 8.310 nan 0.000 0.457 399 F N 1.277 121.275 119.950 0.081 0.000 2.146 399 F HA -0.004 4.525 4.527 0.003 0.000 0.298 399 F C 2.109 178.006 175.800 0.161 0.000 1.096 399 F CA 0.739 58.787 58.000 0.081 0.000 1.275 399 F CB -0.373 38.679 39.000 0.086 0.000 1.008 399 F HN 0.117 nan 8.300 nan 0.000 0.480 400 L N -0.624 120.830 121.223 0.385 0.000 2.012 400 L HA -0.252 4.090 4.340 0.003 0.000 0.210 400 L C 2.438 179.466 176.870 0.263 0.000 1.073 400 L CA 0.876 55.967 54.840 0.419 0.000 0.748 400 L CB -0.615 41.644 42.059 0.333 0.000 0.891 400 L HN 0.178 nan 8.230 nan 0.000 0.431 401 L N -0.037 121.223 121.223 0.061 0.000 2.017 401 L HA -0.180 4.161 4.340 0.003 0.000 0.208 401 L C 2.610 179.191 176.870 -0.480 0.000 1.073 401 L CA 2.086 56.795 54.840 -0.217 0.000 0.745 401 L CB -0.699 41.235 42.059 -0.208 0.000 0.894 401 L HN 0.176 nan 8.230 nan 0.000 0.432 402 A N -1.556 121.127 122.820 -0.229 0.000 1.969 402 A HA -0.209 4.113 4.320 0.003 0.000 0.218 402 A C 2.196 179.789 177.584 0.014 0.000 1.169 402 A CA 1.357 53.280 52.037 -0.191 0.000 0.635 402 A CB -0.901 18.029 19.000 -0.117 0.000 0.810 402 A HN 0.464 nan 8.150 nan 0.000 0.445 403 F N 0.785 120.721 119.950 -0.022 0.000 2.060 403 F HA -0.097 4.432 4.527 0.004 0.000 0.295 403 F C 2.152 177.919 175.800 -0.055 0.000 1.120 403 F CA 1.675 59.742 58.000 0.111 0.000 1.205 403 F CB -0.929 38.251 39.000 0.301 0.000 0.986 403 F HN 0.454 nan 8.300 nan 0.000 0.470 404 E N -0.815 119.276 120.200 -0.181 0.000 2.086 404 E HA -0.286 4.066 4.350 0.003 0.000 0.200 404 E C 2.229 178.711 176.600 -0.197 0.000 1.012 404 E CA 1.987 57.967 56.400 -0.699 0.000 0.812 404 E CB -0.328 29.015 29.700 -0.595 0.000 0.743 404 E HN 0.637 nan 8.360 nan 0.000 0.453 405 H N -2.027 116.951 119.070 -0.152 0.000 2.389 405 H HA -0.135 4.423 4.556 0.003 0.000 0.299 405 H C 1.964 177.242 175.328 -0.084 0.000 1.081 405 H CA 0.947 56.916 56.048 -0.132 0.000 1.345 405 H CB -0.094 29.577 29.762 -0.151 0.000 1.393 405 H HN 0.254 nan 8.280 nan 0.000 0.520 406 Y N 1.615 121.911 120.300 -0.007 0.000 2.224 406 Y HA -0.218 4.334 4.550 0.004 0.000 0.289 406 Y C 2.174 178.178 175.900 0.172 0.000 1.146 406 Y CA 0.790 58.896 58.100 0.010 0.000 1.182 406 Y CB -0.244 38.240 38.460 0.040 0.000 0.983 406 Y HN 0.098 nan 8.280 nan 0.000 0.524 407 I N 0.677 121.323 120.570 0.127 0.000 2.142 407 I HA -0.331 3.841 4.170 0.003 0.000 0.240 407 I C 1.819 177.865 176.117 -0.118 0.000 1.078 407 I CA 1.413 62.725 61.300 0.019 0.000 1.343 407 I CB -1.515 36.493 38.000 0.013 0.000 1.046 407 I HN 0.320 nan 8.210 nan 0.000 0.405 408 N N 0.242 118.879 118.700 -0.105 0.000 2.348 408 N HA -0.250 4.492 4.740 0.003 0.000 0.185 408 N C 1.844 177.277 175.510 -0.128 0.000 1.019 408 N CA 1.091 54.070 53.050 -0.118 0.000 0.880 408 N CB -0.575 37.850 38.487 -0.104 0.000 0.965 408 N HN 0.491 nan 8.380 nan 0.000 0.437 409 Y N 1.568 121.721 120.300 -0.245 0.000 2.314 409 Y HA 0.076 4.628 4.550 0.003 0.000 0.294 409 Y C 2.212 177.936 175.900 -0.293 0.000 1.119 409 Y CA 1.014 58.972 58.100 -0.237 0.000 1.179 409 Y CB 0.124 38.476 38.460 -0.179 0.000 1.025 409 Y HN -0.136 nan 8.280 nan 0.000 0.541 410 R N 0.952 121.169 120.500 -0.471 0.000 2.057 410 R HA -0.050 4.292 4.340 0.003 0.000 0.229 410 R C 0.360 176.320 176.300 -0.567 0.000 1.136 410 R CA 1.543 57.294 56.100 -0.582 0.000 0.952 410 R CB -0.382 29.601 30.300 -0.528 0.000 0.848 410 R HN 0.317 nan 8.270 nan 0.000 0.430 411 K N 0.661 120.771 120.400 -0.483 0.000 3.235 411 K HA -0.109 4.213 4.320 0.003 0.000 0.273 411 K C -0.694 175.551 176.600 -0.592 0.000 1.183 411 K CA 0.279 56.290 56.287 -0.460 0.000 0.807 411 K CB -2.110 30.154 32.500 -0.395 0.000 1.297 411 K HN 0.486 nan 8.250 nan 0.000 0.508 412 H N 0.603 119.361 119.070 -0.520 0.000 3.119 412 H HA -0.067 4.490 4.556 0.003 0.000 0.334 412 H C 0.890 175.953 175.328 -0.442 0.000 1.042 412 H CA 1.018 56.785 56.048 -0.469 0.000 1.354 412 H CB 0.280 29.688 29.762 -0.590 0.000 1.285 412 H HN 0.271 nan 8.280 nan 0.000 0.601 413 H N 0.368 119.448 119.070 0.017 0.000 2.550 413 H HA 0.238 4.795 4.556 0.003 0.000 0.304 413 H C 0.041 175.371 175.328 0.003 0.000 1.086 413 H CA -0.223 55.822 56.048 -0.004 0.000 1.089 413 H CB 0.409 30.161 29.762 -0.016 0.000 1.528 413 H HN 0.190 nan 8.280 nan 0.000 0.539 414 V N 1.148 121.115 119.914 0.088 0.000 2.417 414 V HA 0.274 4.395 4.120 0.003 0.000 0.291 414 V C 0.110 176.219 176.094 0.025 0.000 1.024 414 V CA -0.612 61.698 62.300 0.017 0.000 0.861 414 V CB 1.411 33.155 31.823 -0.132 0.000 0.985 414 V HN 0.279 nan 8.190 nan 0.000 0.436 415 T N 6.699 121.236 114.554 -0.030 0.000 2.908 415 T HA 0.162 4.513 4.350 0.003 0.000 0.301 415 T C 0.359 175.035 174.700 -0.039 0.000 1.019 415 T CA 0.676 62.704 62.100 -0.121 0.000 1.152 415 T CB -0.325 68.426 68.868 -0.194 0.000 0.966 415 T HN 0.979 nan 8.240 nan 0.000 0.540 416 H N 0.380 119.507 119.070 0.096 0.000 2.770 416 H HA -0.174 4.383 4.556 0.002 0.000 0.309 416 H C 0.825 176.226 175.328 0.122 0.000 1.206 416 H CA 0.556 56.669 56.048 0.108 0.000 1.147 416 H CB -2.028 27.770 29.762 0.060 0.000 1.422 416 H HN 0.766 nan 8.280 nan 0.000 0.420 417 F N -0.569 119.449 119.950 0.114 0.000 2.065 417 F HA -0.253 4.275 4.527 0.002 0.000 0.298 417 F C 2.495 178.445 175.800 0.250 0.000 1.112 417 F CA 2.473 60.520 58.000 0.079 0.000 1.212 417 F CB -0.317 38.698 39.000 0.025 0.000 0.975 417 F HN 0.485 nan 8.300 nan 0.000 0.476 418 W N 1.952 123.363 121.300 0.184 0.000 2.333 418 W HA -0.204 4.457 4.660 0.002 0.000 0.316 418 W C -0.811 175.656 176.519 -0.086 0.000 1.215 418 W CA 1.515 58.882 57.345 0.037 0.000 1.278 418 W CB -1.600 27.930 29.460 0.115 0.000 1.154 418 W HN 0.056 nan 8.180 nan 0.000 0.486 419 P HA -0.172 nan 4.420 nan 0.000 0.217 419 P C 1.132 178.310 177.300 -0.204 0.000 1.150 419 P CA 2.419 65.404 63.100 -0.191 0.000 0.832 419 P CB -0.267 31.398 31.700 -0.058 0.000 0.787 420 K N -0.829 119.514 120.400 -0.094 0.000 2.155 420 K HA -0.028 4.294 4.320 0.003 0.000 0.203 420 K C 2.106 178.607 176.600 -0.165 0.000 1.052 420 K CA 0.791 57.055 56.287 -0.039 0.000 0.948 420 K CB -0.666 31.928 32.500 0.157 0.000 0.728 420 K HN 0.138 nan 8.250 nan 0.000 0.448 421 L N 1.063 122.112 121.223 -0.290 0.000 2.056 421 L HA -0.146 4.196 4.340 0.003 0.000 0.207 421 L C 2.119 178.706 176.870 -0.471 0.000 1.078 421 L CA 1.067 55.616 54.840 -0.486 0.000 0.749 421 L CB -0.105 41.605 42.059 -0.581 0.000 0.901 421 L HN 0.219 nan 8.230 nan 0.000 0.433 422 L N -1.191 119.688 121.223 -0.573 0.000 2.131 422 L HA -0.271 4.071 4.340 0.003 0.000 0.210 422 L C 2.496 179.168 176.870 -0.329 0.000 1.092 422 L CA 0.971 55.492 54.840 -0.532 0.000 0.759 422 L CB -0.278 41.387 42.059 -0.657 0.000 0.903 422 L HN 0.345 nan 8.230 nan 0.000 0.435 423 M N -0.554 118.877 119.600 -0.280 0.000 2.374 423 M HA -0.129 4.353 4.480 0.003 0.000 0.264 423 M C 1.958 178.142 176.300 -0.192 0.000 1.067 423 M CA 1.517 56.699 55.300 -0.197 0.000 1.103 423 M CB -0.195 32.313 32.600 -0.152 0.000 1.402 423 M HN -0.090 nan 8.290 nan 0.000 0.444 424 K N -0.810 119.442 120.400 -0.246 0.000 2.217 424 K HA 0.071 4.393 4.320 0.003 0.000 0.202 424 K C 1.953 178.439 176.600 -0.190 0.000 1.051 424 K CA 0.927 57.069 56.287 -0.240 0.000 0.952 424 K CB -0.982 31.313 32.500 -0.341 0.000 0.736 424 K HN 0.269 nan 8.250 nan 0.000 0.453 425 V N 1.282 121.085 119.914 -0.186 0.000 2.343 425 V HA -0.236 3.886 4.120 0.003 0.000 0.247 425 V C 2.224 178.251 176.094 -0.112 0.000 1.051 425 V CA 2.105 64.323 62.300 -0.137 0.000 1.036 425 V CB -0.874 30.870 31.823 -0.132 0.000 0.654 425 V HN 0.310 nan 8.190 nan 0.000 0.451 426 T N -0.122 114.361 114.554 -0.119 0.000 2.665 426 T HA -0.227 4.125 4.350 0.003 0.000 0.268 426 T C 1.681 176.332 174.700 -0.082 0.000 1.035 426 T CA 1.910 63.954 62.100 -0.092 0.000 1.151 426 T CB -0.443 68.368 68.868 -0.095 0.000 0.862 426 T HN 0.532 nan 8.240 nan 0.000 0.438 427 D N 0.955 121.296 120.400 -0.098 0.000 2.123 427 D HA -0.039 4.603 4.640 0.003 0.000 0.196 427 D C 2.179 178.430 176.300 -0.081 0.000 0.992 427 D CA 0.805 54.752 54.000 -0.089 0.000 0.833 427 D CB -0.393 40.343 40.800 -0.108 0.000 0.954 427 D HN 0.328 nan 8.370 nan 0.000 0.455 428 L N 0.547 121.714 121.223 -0.093 0.000 2.046 428 L HA -0.131 4.211 4.340 0.003 0.000 0.208 428 L C 2.654 179.491 176.870 -0.056 0.000 1.077 428 L CA 1.046 55.836 54.840 -0.084 0.000 0.747 428 L CB -0.174 41.827 42.059 -0.097 0.000 0.896 428 L HN -0.053 nan 8.230 nan 0.000 0.432 429 R N -0.731 119.739 120.500 -0.050 0.000 2.096 429 R HA -0.179 4.163 4.340 0.003 0.000 0.235 429 R C 2.235 178.523 176.300 -0.019 0.000 1.127 429 R CA 1.290 57.373 56.100 -0.029 0.000 0.968 429 R CB -0.361 29.922 30.300 -0.028 0.000 0.861 429 R HN 0.356 nan 8.270 nan 0.000 0.440 430 M N 0.951 120.535 119.600 -0.028 0.000 2.132 430 M HA -0.107 4.375 4.480 0.003 0.000 0.263 430 M C 1.963 178.256 176.300 -0.011 0.000 1.065 430 M CA 1.670 56.959 55.300 -0.019 0.000 1.122 430 M CB -0.203 32.380 32.600 -0.028 0.000 1.365 430 M HN 0.099 nan 8.290 nan 0.000 0.411 431 I N 0.217 120.773 120.570 -0.023 0.000 2.286 431 I HA -0.194 3.978 4.170 0.003 0.000 0.248 431 I C 2.512 178.634 176.117 0.009 0.000 1.115 431 I CA 1.283 62.574 61.300 -0.016 0.000 1.392 431 I CB -0.874 37.099 38.000 -0.045 0.000 1.065 431 I HN 0.410 nan 8.210 nan 0.000 0.418 432 G N 0.304 109.106 108.800 0.003 0.000 2.418 432 G HA2 -0.232 3.730 3.960 0.003 0.000 0.217 432 G HA3 -0.232 3.730 3.960 0.003 0.000 0.217 432 G C 1.834 176.771 174.900 0.061 0.000 1.158 432 G CA 0.795 45.914 45.100 0.032 0.000 0.771 432 G HN 0.489 nan 8.290 nan 0.000 0.545 433 A N -0.109 122.734 122.820 0.037 0.000 1.930 433 A HA -0.022 4.300 4.320 0.003 0.000 0.217 433 A C 2.526 180.131 177.584 0.034 0.000 1.175 433 A CA 1.687 53.744 52.037 0.034 0.000 0.627 433 A CB -0.845 18.166 19.000 0.019 0.000 0.815 433 A HN 0.418 nan 8.150 nan 0.000 0.443 434 C N -1.363 117.958 119.300 0.036 0.000 2.435 434 C HA -0.057 4.405 4.460 0.003 0.000 0.279 434 C C 2.561 177.578 174.990 0.045 0.000 1.321 434 C CA 0.947 59.988 59.018 0.037 0.000 1.752 434 C CB -1.488 26.271 27.740 0.032 0.000 1.959 434 C HN 0.753 nan 8.230 nan 0.000 0.500 435 H N 1.284 120.326 119.070 -0.045 0.000 2.389 435 H HA -0.092 4.466 4.556 0.003 0.000 0.299 435 H C 2.252 177.528 175.328 -0.088 0.000 1.081 435 H CA 1.730 57.722 56.048 -0.093 0.000 1.345 435 H CB -0.073 29.570 29.762 -0.198 0.000 1.393 435 H HN 0.411 nan 8.280 nan 0.000 0.520 436 A N 0.675 123.439 122.820 -0.094 0.000 1.908 436 A HA -0.184 4.137 4.320 0.003 0.000 0.218 436 A C 2.718 180.280 177.584 -0.037 0.000 1.181 436 A CA 2.132 54.118 52.037 -0.084 0.000 0.627 436 A CB -0.793 18.213 19.000 0.010 0.000 0.818 436 A HN 0.642 nan 8.150 nan 0.000 0.445 437 S N -1.336 114.351 115.700 -0.020 0.000 2.489 437 S HA -0.011 4.461 4.470 0.003 0.000 0.228 437 S C 1.824 176.436 174.600 0.020 0.000 0.995 437 S CA 0.987 59.179 58.200 -0.013 0.000 0.934 437 S CB -0.154 63.057 63.200 0.017 0.000 0.771 437 S HN 0.445 nan 8.310 nan 0.000 0.522 438 R N 0.458 120.967 120.500 0.015 0.000 2.127 438 R HA 0.298 4.640 4.340 0.003 0.000 0.217 438 R C 1.699 178.021 176.300 0.037 0.000 1.074 438 R CA 0.778 56.922 56.100 0.073 0.000 0.991 438 R CB -1.029 29.271 30.300 -0.001 0.000 0.895 438 R HN 0.463 nan 8.270 nan 0.000 0.450 439 F N 0.587 120.378 119.950 -0.265 0.000 2.134 439 F HA -0.108 4.421 4.527 0.003 0.000 0.299 439 F C 1.479 177.230 175.800 -0.081 0.000 1.097 439 F CA 1.425 59.305 58.000 -0.200 0.000 1.264 439 F CB -0.160 38.649 39.000 -0.319 0.000 1.001 439 F HN -0.028 nan 8.300 nan 0.000 0.479 440 L N -0.807 120.369 121.223 -0.079 0.000 2.079 440 L HA -0.277 4.065 4.340 0.003 0.000 0.210 440 L C 2.580 179.285 176.870 -0.276 0.000 1.081 440 L CA 1.318 56.028 54.840 -0.217 0.000 0.752 440 L CB -1.118 40.792 42.059 -0.249 0.000 0.896 440 L HN 0.234 nan 8.230 nan 0.000 0.433 441 H N -0.622 118.395 119.070 -0.088 0.000 2.428 441 H HA -0.061 4.497 4.556 0.003 0.000 0.296 441 H C 2.366 177.626 175.328 -0.113 0.000 1.062 441 H CA 1.264 57.262 56.048 -0.084 0.000 1.350 441 H CB -0.041 29.686 29.762 -0.058 0.000 1.403 441 H HN 0.379 nan 8.280 nan 0.000 0.533 442 M N 0.542 120.125 119.600 -0.029 0.000 2.117 442 M HA -0.144 4.338 4.480 0.003 0.000 0.262 442 M C 2.161 178.448 176.300 -0.021 0.000 1.065 442 M CA 1.455 56.711 55.300 -0.074 0.000 1.114 442 M CB -0.119 32.473 32.600 -0.014 0.000 1.361 442 M HN 0.092 nan 8.290 nan 0.000 0.408 443 K N -0.276 119.994 120.400 -0.217 0.000 2.209 443 K HA -0.088 4.234 4.320 0.003 0.000 0.204 443 K C 1.762 178.252 176.600 -0.183 0.000 1.048 443 K CA 0.995 57.081 56.287 -0.334 0.000 0.940 443 K CB -0.118 32.100 32.500 -0.470 0.000 0.729 443 K HN 0.229 nan 8.250 nan 0.000 0.451 444 V N 1.130 120.973 119.914 -0.119 0.000 2.725 444 V HA -0.097 4.025 4.120 0.003 0.000 0.247 444 V C 1.391 177.459 176.094 -0.043 0.000 1.058 444 V CA 1.417 63.674 62.300 -0.072 0.000 1.080 444 V CB -0.080 31.716 31.823 -0.044 0.000 0.713 444 V HN 0.277 nan 8.190 nan 0.000 0.465 445 E N -1.490 118.682 120.200 -0.046 0.000 2.489 445 E HA 0.133 4.485 4.350 0.003 0.000 0.204 445 E C 0.137 176.686 176.600 -0.084 0.000 1.006 445 E CA -0.044 56.321 56.400 -0.058 0.000 0.936 445 E CB 0.581 30.241 29.700 -0.067 0.000 1.002 445 E HN 0.460 nan 8.360 nan 0.000 0.488 446 C N 3.374 122.636 119.300 -0.065 0.000 2.345 446 C HA 0.379 4.841 4.460 0.003 0.000 0.323 446 C C -2.230 172.876 174.990 0.193 0.000 1.276 446 C CA -2.037 56.947 59.018 -0.057 0.000 1.543 446 C CB 0.869 28.332 27.740 -0.461 0.000 2.211 446 C HN 0.183 nan 8.230 nan 0.000 0.493 447 P HA 0.032 nan 4.420 nan 0.000 0.264 447 P C 0.837 178.328 177.300 0.319 0.000 1.183 447 P CA 0.654 63.856 63.100 0.171 0.000 0.763 447 P CB 0.456 32.230 31.700 0.123 0.000 0.807 448 T N 2.326 117.009 114.554 0.216 0.000 2.685 448 T HA -0.218 4.134 4.350 0.003 0.000 0.268 448 T C 1.402 176.311 174.700 0.348 0.000 1.034 448 T CA 2.049 64.282 62.100 0.223 0.000 1.149 448 T CB -0.442 68.464 68.868 0.064 0.000 0.860 448 T HN 0.519 nan 8.240 nan 0.000 0.449 449 E N 1.106 121.451 120.200 0.242 0.000 2.171 449 E HA -0.059 4.293 4.350 0.003 0.000 0.197 449 E C 1.780 178.529 176.600 0.247 0.000 0.997 449 E CA 0.749 57.272 56.400 0.204 0.000 0.810 449 E CB -0.515 29.267 29.700 0.135 0.000 0.738 449 E HN 0.476 nan 8.360 nan 0.000 0.467 450 L N 0.032 121.441 121.223 0.310 0.000 2.650 450 L HA 0.080 4.422 4.340 0.003 0.000 0.235 450 L C -0.195 176.799 176.870 0.207 0.000 1.149 450 L CA -0.169 54.822 54.840 0.252 0.000 0.887 450 L CB -0.130 42.131 42.059 0.336 0.000 1.021 450 L HN 0.008 nan 8.230 nan 0.000 0.441 451 F N 0.450 120.586 119.950 0.310 0.000 2.375 451 F HA 0.402 4.931 4.527 0.003 0.000 0.361 451 F C -2.030 173.954 175.800 0.306 0.000 1.117 451 F CA -2.606 55.637 58.000 0.405 0.000 1.037 451 F CB 0.804 40.012 39.000 0.346 0.000 1.192 451 F HN -0.234 nan 8.300 nan 0.000 0.452 452 P HA 0.099 nan 4.420 nan 0.000 0.275 452 P C -1.781 175.720 177.300 0.335 0.000 1.227 452 P CA -1.129 62.145 63.100 0.289 0.000 0.781 452 P CB 0.555 32.366 31.700 0.185 0.000 0.906 453 P HA -0.202 nan 4.420 nan 0.000 0.216 453 P C 1.209 178.607 177.300 0.165 0.000 1.157 453 P CA 1.523 64.727 63.100 0.173 0.000 0.880 453 P CB 0.006 31.773 31.700 0.111 0.000 0.791 454 L N -2.112 119.201 121.223 0.150 0.000 2.275 454 L HA -0.041 4.301 4.340 0.003 0.000 0.215 454 L C 2.489 179.455 176.870 0.159 0.000 1.119 454 L CA 1.208 56.112 54.840 0.107 0.000 0.790 454 L CB -1.926 40.175 42.059 0.069 0.000 0.919 454 L HN -0.096 nan 8.230 nan 0.000 0.443 455 F N -0.607 119.402 119.950 0.099 0.000 2.259 455 F HA -0.104 4.425 4.527 0.003 0.000 0.298 455 F C 2.054 178.025 175.800 0.284 0.000 1.088 455 F CA 1.194 59.300 58.000 0.177 0.000 1.358 455 F CB -0.187 38.983 39.000 0.284 0.000 1.040 455 F HN -0.013 nan 8.300 nan 0.000 0.505 456 L N -0.234 121.127 121.223 0.229 0.000 2.044 456 L HA -0.132 4.210 4.340 0.003 0.000 0.205 456 L C 2.477 179.367 176.870 0.034 0.000 1.075 456 L CA 1.542 56.490 54.840 0.179 0.000 0.747 456 L CB -0.695 41.474 42.059 0.184 0.000 0.903 456 L HN 0.052 nan 8.230 nan 0.000 0.435 457 E N 0.271 120.478 120.200 0.012 0.000 2.077 457 E HA -0.163 4.189 4.350 0.003 0.000 0.193 457 E C 2.080 178.607 176.600 -0.121 0.000 0.989 457 E CA 1.351 57.731 56.400 -0.034 0.000 0.800 457 E CB -0.269 29.422 29.700 -0.014 0.000 0.746 457 E HN 0.174 nan 8.360 nan 0.000 0.452 458 V N -0.016 119.761 119.914 -0.227 0.000 2.255 458 V HA -0.215 3.907 4.120 0.003 0.000 0.247 458 V C 1.717 177.514 176.094 -0.494 0.000 1.051 458 V CA 1.918 63.965 62.300 -0.421 0.000 1.018 458 V CB -0.547 30.864 31.823 -0.688 0.000 0.641 458 V HN 0.274 nan 8.190 nan 0.000 0.445 459 F N 0.433 120.163 119.950 -0.367 0.000 2.663 459 F HA 0.220 4.749 4.527 0.003 0.000 0.299 459 F C 1.266 176.739 175.800 -0.545 0.000 1.143 459 F CA -0.770 56.844 58.000 -0.643 0.000 1.387 459 F CB -0.446 37.749 39.000 -1.342 0.000 1.019 459 F HN 0.296 nan 8.300 nan 0.000 0.523 460 E N 0.000 120.129 120.200 -0.118 0.000 2.725 460 E HA 0.000 4.352 4.350 0.003 0.000 0.291 460 E CA 0.000 56.403 56.400 0.005 0.000 0.976 460 E CB 0.000 29.699 29.700 -0.001 0.000 0.812 460 E HN 0.000 nan 8.360 nan 0.000 0.440