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 3eub_1_T DATA FIRST_RESID 224 DATA SEQUENCE PKQLRFEGER VTWIQASTLK ELLDLKAQHP EAKLVVGNTE IGIEMKFKNQ DATA SEQUENCE LFPMIICPAW IPELNAVEHG PEGISFGAAC ALSSVEKTLL EAVAKLPTQK DATA SEQUENCE TEVFRGVLEQ LRWFAGKQVK SVASLGGNII TASPISDLNP VFMASGTKLT DATA SEQUENCE IVSRGTRRTV PMDHTFFPSY RKTLLGPEEI LLSIEIPYSR EDEFFSAFKQ DATA SEQUENCE ASRREDDIAK VTCGMRVLFQ PGSMQVKELA LCYGGMADRT ISALKTTQKQ DATA SEQUENCE LSKFWNEKLL QDVCAGLAEE LSLSPDAPGG MIEFRRTLTL SFFFKFYLTV DATA SEQUENCE LKKLG 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 224 P HA 0.000 nan 4.420 nan 0.000 0.216 224 P C 0.000 177.332 177.300 0.054 0.000 1.155 224 P CA 0.000 63.057 63.100 -0.072 0.000 0.800 224 P CB 0.000 31.589 31.700 -0.185 0.000 0.726 225 K N 0.054 120.528 120.400 0.124 0.000 2.211 225 K HA 0.663 4.982 4.320 -0.000 0.000 0.237 225 K C -0.147 176.589 176.600 0.227 0.000 1.002 225 K CA -1.104 55.269 56.287 0.143 0.000 0.885 225 K CB 1.845 34.395 32.500 0.082 0.000 1.136 225 K HN 0.343 nan 8.250 nan 0.000 0.448 226 Q N 1.708 121.587 119.800 0.133 0.000 2.289 226 Q HA 0.134 4.474 4.340 -0.000 0.000 0.273 226 Q C -1.097 174.910 176.000 0.012 0.000 1.029 226 Q CA -0.200 55.650 55.803 0.079 0.000 0.896 226 Q CB 0.426 29.183 28.738 0.031 0.000 1.182 226 Q HN 0.523 nan 8.270 nan 0.000 0.385 227 L N 3.926 125.111 121.223 -0.063 0.000 2.334 227 L HA 0.645 4.985 4.340 -0.000 0.000 0.272 227 L C -0.120 176.519 176.870 -0.385 0.000 1.020 227 L CA -0.872 53.818 54.840 -0.251 0.000 0.812 227 L CB 1.801 43.675 42.059 -0.308 0.000 1.264 227 L HN 0.624 nan 8.230 nan 0.000 0.439 228 R N 1.887 122.059 120.500 -0.547 0.000 2.514 228 R HA 0.536 4.876 4.340 -0.000 0.000 0.296 228 R C -1.982 173.999 176.300 -0.532 0.000 1.012 228 R CA -0.407 55.462 56.100 -0.384 0.000 0.897 228 R CB 1.232 31.434 30.300 -0.164 0.000 1.184 228 R HN 0.424 nan 8.270 nan 0.000 0.440 229 F N 2.173 122.173 119.950 0.084 0.000 2.495 229 F HA 0.432 4.959 4.527 -0.000 0.000 0.327 229 F C 0.089 175.919 175.800 0.050 0.000 1.103 229 F CA -0.809 57.204 58.000 0.022 0.000 0.949 229 F CB 2.262 41.210 39.000 -0.087 0.000 1.142 229 F HN 0.349 nan 8.300 nan 0.000 0.457 230 E N 0.975 121.295 120.200 0.200 0.000 2.222 230 E HA 0.662 5.012 4.350 -0.000 0.000 0.267 230 E C -0.167 176.490 176.600 0.094 0.000 0.884 230 E CA -0.662 55.811 56.400 0.121 0.000 0.764 230 E CB 2.389 32.133 29.700 0.073 0.000 1.169 230 E HN 0.801 nan 8.360 nan 0.000 0.413 231 G N 1.093 109.938 108.800 0.075 0.000 3.243 231 G HA2 0.127 4.087 3.960 -0.000 0.000 0.248 231 G HA3 0.127 4.087 3.960 -0.000 0.000 0.248 231 G C 0.172 175.091 174.900 0.032 0.000 1.267 231 G CA -0.379 44.747 45.100 0.043 0.000 0.906 231 G HN 0.516 nan 8.290 nan 0.000 0.592 232 E N -0.531 119.680 120.200 0.019 0.000 2.106 232 E HA -0.027 4.322 4.350 -0.000 0.000 0.192 232 E C 2.017 178.625 176.600 0.014 0.000 0.984 232 E CA 0.865 57.272 56.400 0.011 0.000 0.806 232 E CB 0.115 29.816 29.700 0.001 0.000 0.750 232 E HN 0.334 nan 8.360 nan 0.000 0.458 233 R N -0.821 119.691 120.500 0.020 0.000 2.556 233 R HA 0.211 4.551 4.340 -0.000 0.000 0.276 233 R C -0.467 175.854 176.300 0.035 0.000 0.931 233 R CA -0.070 56.041 56.100 0.018 0.000 1.061 233 R CB 1.664 31.967 30.300 0.004 0.000 1.432 233 R HN -0.131 nan 8.270 nan 0.000 0.547 234 V N 1.316 121.266 119.914 0.059 0.000 2.628 234 V HA 0.389 4.509 4.120 -0.000 0.000 0.306 234 V C -0.142 176.019 176.094 0.111 0.000 1.045 234 V CA -0.659 61.698 62.300 0.094 0.000 0.905 234 V CB 2.151 34.058 31.823 0.141 0.000 0.997 234 V HN 0.017 nan 8.190 nan 0.000 0.436 235 T N 4.222 118.838 114.554 0.102 0.000 2.794 235 T HA 0.389 4.739 4.350 -0.000 0.000 0.280 235 T C -1.007 173.806 174.700 0.188 0.000 0.987 235 T CA -0.230 61.940 62.100 0.116 0.000 0.993 235 T CB 1.002 69.885 68.868 0.026 0.000 0.939 235 T HN 0.686 nan 8.240 nan 0.000 0.449 236 W N 5.278 126.601 121.300 0.039 0.000 2.656 236 W HA 0.620 5.279 4.660 -0.001 0.000 0.327 236 W C -2.063 174.450 176.519 -0.010 0.000 1.041 236 W CA -1.583 55.792 57.345 0.050 0.000 1.229 236 W CB 0.682 30.227 29.460 0.142 0.000 1.397 236 W HN 0.493 nan 8.180 nan 0.000 0.479 237 I N 5.383 125.954 120.570 0.002 0.000 2.410 237 I HA 0.041 4.211 4.170 -0.000 0.000 0.286 237 I C -0.315 175.724 176.117 -0.130 0.000 1.009 237 I CA -0.810 60.471 61.300 -0.033 0.000 1.111 237 I CB 2.119 40.061 38.000 -0.096 0.000 1.262 237 I HN 0.290 nan 8.210 nan 0.000 0.443 238 Q N 5.264 125.062 119.800 -0.003 0.000 2.361 238 Q HA 0.480 4.820 4.340 -0.000 0.000 0.250 238 Q C -0.318 175.574 176.000 -0.180 0.000 1.023 238 Q CA -0.256 55.455 55.803 -0.153 0.000 0.915 238 Q CB 1.237 29.806 28.738 -0.281 0.000 1.238 238 Q HN 0.726 nan 8.270 nan 0.000 0.451 239 A N 2.902 125.631 122.820 -0.152 0.000 2.409 239 A HA 0.359 4.678 4.320 -0.000 0.000 0.262 239 A C 0.768 178.392 177.584 0.066 0.000 1.113 239 A CA 0.206 52.218 52.037 -0.043 0.000 0.790 239 A CB 0.389 19.360 19.000 -0.048 0.000 1.046 239 A HN 0.942 nan 8.150 nan 0.000 0.496 240 S N 1.052 116.844 115.700 0.153 0.000 2.511 240 S HA 0.220 4.690 4.470 -0.000 0.000 0.214 240 S C 0.495 175.197 174.600 0.171 0.000 0.997 240 S CA 0.620 58.989 58.200 0.282 0.000 0.908 240 S CB 0.052 63.429 63.200 0.295 0.000 0.803 240 S HN 0.705 nan 8.310 nan 0.000 0.504 241 T N 2.007 116.621 114.554 0.100 0.000 2.916 241 T HA 0.446 4.795 4.350 -0.000 0.000 0.305 241 T C 0.359 175.083 174.700 0.041 0.000 1.119 241 T CA -0.676 61.463 62.100 0.064 0.000 1.008 241 T CB 1.770 70.665 68.868 0.045 0.000 1.129 241 T HN -0.019 nan 8.240 nan 0.000 0.480 242 L N 1.948 123.188 121.223 0.029 0.000 2.137 242 L HA -0.146 4.194 4.340 -0.000 0.000 0.213 242 L C 2.118 178.991 176.870 0.005 0.000 1.085 242 L CA 1.927 56.775 54.840 0.013 0.000 0.760 242 L CB -0.651 41.412 42.059 0.006 0.000 0.893 242 L HN 0.503 nan 8.230 nan 0.000 0.434 243 K N -0.385 120.020 120.400 0.008 0.000 2.031 243 K HA -0.119 4.201 4.320 -0.000 0.000 0.205 243 K C 1.987 178.588 176.600 0.002 0.000 1.049 243 K CA 1.507 57.795 56.287 0.002 0.000 0.939 243 K CB -0.727 31.775 32.500 0.003 0.000 0.717 243 K HN 0.428 nan 8.250 nan 0.000 0.438 244 E N 0.884 121.090 120.200 0.009 0.000 2.097 244 E HA -0.198 4.151 4.350 -0.000 0.000 0.196 244 E C 1.970 178.569 176.600 -0.001 0.000 1.000 244 E CA 1.080 57.485 56.400 0.008 0.000 0.804 244 E CB -0.182 29.529 29.700 0.019 0.000 0.740 244 E HN 0.084 nan 8.360 nan 0.000 0.454 245 L N 0.710 121.929 121.223 -0.006 0.000 2.017 245 L HA -0.157 4.183 4.340 -0.000 0.000 0.208 245 L C 2.010 178.868 176.870 -0.020 0.000 1.073 245 L CA 1.613 56.441 54.840 -0.021 0.000 0.745 245 L CB -0.300 41.745 42.059 -0.022 0.000 0.894 245 L HN 0.119 nan 8.230 nan 0.000 0.432 246 L N -0.734 120.479 121.223 -0.016 0.000 2.201 246 L HA -0.139 4.201 4.340 -0.000 0.000 0.212 246 L C 2.148 179.007 176.870 -0.019 0.000 1.105 246 L CA 0.791 55.620 54.840 -0.018 0.000 0.775 246 L CB -0.790 41.259 42.059 -0.016 0.000 0.913 246 L HN 0.307 nan 8.230 nan 0.000 0.440 247 D N 0.364 120.755 120.400 -0.015 0.000 2.091 247 D HA -0.109 4.530 4.640 -0.000 0.000 0.199 247 D C 2.409 178.698 176.300 -0.019 0.000 0.980 247 D CA 1.146 55.135 54.000 -0.018 0.000 0.831 247 D CB -0.159 40.634 40.800 -0.012 0.000 0.987 247 D HN 0.202 nan 8.370 nan 0.000 0.460 248 L N 0.588 121.813 121.223 0.004 0.000 2.012 248 L HA -0.207 4.133 4.340 -0.000 0.000 0.210 248 L C 2.413 179.306 176.870 0.039 0.000 1.073 248 L CA 1.130 56.000 54.840 0.050 0.000 0.748 248 L CB -0.374 41.714 42.059 0.048 0.000 0.891 248 L HN -0.051 nan 8.230 nan 0.000 0.431 249 K N 0.325 120.726 120.400 0.002 0.000 2.063 249 K HA -0.173 4.147 4.320 -0.000 0.000 0.208 249 K C 2.034 178.621 176.600 -0.021 0.000 1.048 249 K CA 1.601 57.883 56.287 -0.008 0.000 0.928 249 K CB -0.399 32.086 32.500 -0.025 0.000 0.713 249 K HN 0.294 nan 8.250 nan 0.000 0.442 250 A N 0.237 123.035 122.820 -0.037 0.000 1.930 250 A HA -0.185 4.135 4.320 -0.000 0.000 0.217 250 A C 1.997 179.521 177.584 -0.100 0.000 1.175 250 A CA 1.611 53.615 52.037 -0.055 0.000 0.627 250 A CB -0.440 18.531 19.000 -0.049 0.000 0.815 250 A HN 0.492 nan 8.150 nan 0.000 0.443 251 Q N -1.093 118.612 119.800 -0.157 0.000 2.245 251 Q HA -0.031 4.308 4.340 -0.000 0.000 0.201 251 Q C -0.166 175.490 176.000 -0.572 0.000 0.955 251 Q CA 0.856 56.439 55.803 -0.367 0.000 0.870 251 Q CB 0.129 28.586 28.738 -0.468 0.000 0.945 251 Q HN 0.745 nan 8.270 nan 0.000 0.461 252 H N -0.864 118.192 119.070 -0.023 0.000 2.448 252 H HA 0.176 4.732 4.556 -0.000 0.000 0.237 252 H C -2.059 173.253 175.328 -0.027 0.000 1.391 252 H CA -1.887 54.148 56.048 -0.021 0.000 1.477 252 H CB 1.163 30.910 29.762 -0.024 0.000 1.520 252 H HN 0.086 nan 8.280 nan 0.000 0.502 253 P HA -0.169 nan 4.420 nan 0.000 0.217 253 P C 1.742 179.053 177.300 0.017 0.000 1.150 253 P CA 1.031 64.141 63.100 0.016 0.000 0.832 253 P CB 0.468 32.167 31.700 -0.001 0.000 0.787 254 E N 1.052 121.275 120.200 0.039 0.000 2.209 254 E HA -0.139 4.211 4.350 -0.000 0.000 0.196 254 E C 0.777 177.390 176.600 0.021 0.000 0.993 254 E CA 0.668 57.093 56.400 0.041 0.000 0.819 254 E CB -1.374 28.365 29.700 0.065 0.000 0.745 254 E HN 0.096 nan 8.360 nan 0.000 0.477 255 A N 1.766 124.596 122.820 0.017 0.000 2.587 255 A HA 0.018 4.337 4.320 -0.000 0.000 0.233 255 A C 0.309 177.829 177.584 -0.107 0.000 1.049 255 A CA 0.249 52.264 52.037 -0.036 0.000 0.754 255 A CB 0.208 19.191 19.000 -0.029 0.000 0.977 255 A HN 0.050 nan 8.150 nan 0.000 0.509 256 K N 2.163 122.457 120.400 -0.176 0.000 2.185 256 K HA 0.393 4.713 4.320 -0.000 0.000 0.269 256 K C -0.360 176.071 176.600 -0.282 0.000 0.987 256 K CA -0.296 55.810 56.287 -0.302 0.000 0.865 256 K CB 1.164 33.348 32.500 -0.526 0.000 1.090 256 K HN 0.668 nan 8.250 nan 0.000 0.450 257 L N 3.004 124.078 121.223 -0.249 0.000 2.397 257 L HA 0.289 4.629 4.340 -0.000 0.000 0.271 257 L C 0.007 176.725 176.870 -0.254 0.000 1.148 257 L CA -0.456 54.244 54.840 -0.235 0.000 0.825 257 L CB 0.914 42.877 42.059 -0.159 0.000 1.117 257 L HN 0.168 nan 8.230 nan 0.000 0.456 258 V N 4.024 123.770 119.914 -0.280 0.000 2.623 258 V HA 0.294 4.414 4.120 -0.000 0.000 0.304 258 V C 0.347 176.360 176.094 -0.135 0.000 1.054 258 V CA -0.337 61.841 62.300 -0.204 0.000 0.882 258 V CB 2.254 33.930 31.823 -0.244 0.000 1.002 258 V HN 0.642 nan 8.190 nan 0.000 0.424 259 V N 3.444 123.335 119.914 -0.038 0.000 3.430 259 V HA 0.289 4.409 4.120 -0.000 0.000 0.211 259 V C 1.999 178.132 176.094 0.065 0.000 1.173 259 V CA 1.232 63.539 62.300 0.011 0.000 1.310 259 V CB -0.122 31.706 31.823 0.008 0.000 1.361 259 V HN 0.839 nan 8.190 nan 0.000 0.512 260 G N -0.793 108.044 108.800 0.062 0.000 2.838 260 G HA2 -0.039 3.921 3.960 -0.000 0.000 0.210 260 G HA3 -0.039 3.921 3.960 -0.000 0.000 0.210 260 G C 0.775 175.729 174.900 0.091 0.000 1.153 260 G CA 0.770 45.917 45.100 0.079 0.000 0.778 260 G HN 0.573 nan 8.290 nan 0.000 0.539 261 N N -0.363 118.390 118.700 0.088 0.000 2.857 261 N HA -0.242 4.498 4.740 -0.000 0.000 0.242 261 N C 1.525 177.095 175.510 0.100 0.000 0.983 261 N CA 2.018 55.130 53.050 0.103 0.000 0.934 261 N CB -1.612 36.958 38.487 0.138 0.000 1.115 261 N HN 0.418 nan 8.380 nan 0.000 0.593 262 T N -3.801 110.808 114.554 0.091 0.000 3.160 262 T HA 0.083 4.432 4.350 -0.000 0.000 0.257 262 T C 1.287 176.043 174.700 0.093 0.000 1.147 262 T CA 1.395 63.552 62.100 0.094 0.000 1.064 262 T CB 0.258 69.181 68.868 0.092 0.000 0.949 262 T HN 0.358 nan 8.240 nan 0.000 0.526 263 E N 0.612 120.864 120.200 0.088 0.000 2.279 263 E HA 0.226 4.576 4.350 -0.000 0.000 0.199 263 E C 1.890 178.556 176.600 0.111 0.000 0.893 263 E CA -0.037 56.415 56.400 0.086 0.000 0.978 263 E CB -0.360 29.377 29.700 0.061 0.000 0.964 263 E HN 0.302 nan 8.360 nan 0.000 0.486 264 I N 1.462 122.091 120.570 0.098 0.000 2.226 264 I HA -0.105 4.065 4.170 -0.000 0.000 0.245 264 I C 2.319 178.552 176.117 0.193 0.000 1.100 264 I CA 1.693 63.079 61.300 0.144 0.000 1.374 264 I CB -1.607 36.434 38.000 0.069 0.000 1.057 264 I HN 0.322 nan 8.210 nan 0.000 0.413 265 G N 1.664 110.558 108.800 0.157 0.000 2.469 265 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.219 265 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.219 265 G C 1.583 176.587 174.900 0.173 0.000 1.150 265 G CA 0.558 45.746 45.100 0.146 0.000 0.763 265 G HN 0.207 nan 8.290 nan 0.000 0.561 266 I N 1.175 121.877 120.570 0.221 0.000 2.226 266 I HA -0.096 4.074 4.170 -0.000 0.000 0.245 266 I C 2.582 178.881 176.117 0.303 0.000 1.100 266 I CA 0.898 62.400 61.300 0.336 0.000 1.374 266 I CB -1.300 36.834 38.000 0.224 0.000 1.057 266 I HN 0.344 nan 8.210 nan 0.000 0.413 267 E N 0.100 120.432 120.200 0.220 0.000 2.072 267 E HA -0.173 4.176 4.350 -0.000 0.000 0.191 267 E C 2.349 179.025 176.600 0.126 0.000 0.985 267 E CA 1.172 57.690 56.400 0.197 0.000 0.801 267 E CB -0.115 29.745 29.700 0.266 0.000 0.750 267 E HN 0.433 nan 8.360 nan 0.000 0.452 268 M N 0.487 120.159 119.600 0.119 0.000 2.132 268 M HA -0.142 4.338 4.480 -0.000 0.000 0.263 268 M C 2.427 178.700 176.300 -0.046 0.000 1.065 268 M CA 1.371 56.681 55.300 0.017 0.000 1.122 268 M CB -0.222 32.410 32.600 0.054 0.000 1.365 268 M HN -0.064 nan 8.290 nan 0.000 0.411 269 K N 0.610 120.961 120.400 -0.081 0.000 2.021 269 K HA -0.048 4.272 4.320 -0.000 0.000 0.205 269 K C 1.422 177.801 176.600 -0.368 0.000 1.047 269 K CA 1.423 57.527 56.287 -0.306 0.000 0.943 269 K CB 0.012 32.191 32.500 -0.534 0.000 0.725 269 K HN 0.167 nan 8.250 nan 0.000 0.439 270 F N 0.103 120.066 119.950 0.022 0.000 2.714 270 F HA 0.205 4.732 4.527 -0.001 0.000 0.294 270 F C 1.662 177.473 175.800 0.018 0.000 1.120 270 F CA 0.158 58.169 58.000 0.019 0.000 1.398 270 F CB 0.523 39.538 39.000 0.024 0.000 1.120 270 F HN -0.017 nan 8.300 nan 0.000 0.589 271 K N 0.252 120.749 120.400 0.161 0.000 2.469 271 K HA 0.178 4.498 4.320 -0.000 0.000 0.204 271 K C 0.026 176.644 176.600 0.031 0.000 1.047 271 K CA 0.104 56.453 56.287 0.104 0.000 1.072 271 K CB -0.359 32.213 32.500 0.121 0.000 0.863 271 K HN -0.057 nan 8.250 nan 0.000 0.530 272 N N 1.932 120.629 118.700 -0.005 0.000 2.710 272 N HA -0.184 4.555 4.740 -0.000 0.000 0.249 272 N C -1.000 174.443 175.510 -0.112 0.000 1.059 272 N CA 0.748 53.765 53.050 -0.055 0.000 0.720 272 N CB -0.606 37.857 38.487 -0.040 0.000 0.983 272 N HN 0.433 nan 8.380 nan 0.000 0.544 273 Q N 0.521 120.226 119.800 -0.159 0.000 2.352 273 Q HA 0.355 4.695 4.340 -0.000 0.000 0.260 273 Q C 0.232 175.947 176.000 -0.476 0.000 0.976 273 Q CA -0.077 55.496 55.803 -0.383 0.000 0.881 273 Q CB 1.230 29.668 28.738 -0.499 0.000 1.235 273 Q HN 0.358 nan 8.270 nan 0.000 0.419 274 L N 3.164 124.046 121.223 -0.568 0.000 2.372 274 L HA 0.455 4.795 4.340 -0.000 0.000 0.274 274 L C -1.617 174.934 176.870 -0.531 0.000 0.988 274 L CA -0.235 54.350 54.840 -0.426 0.000 0.833 274 L CB 0.783 42.726 42.059 -0.193 0.000 1.236 274 L HN 0.439 nan 8.230 nan 0.000 0.410 275 F N 6.781 126.737 119.950 0.009 0.000 2.308 275 F HA 0.459 4.986 4.527 -0.000 0.000 0.370 275 F C -1.449 174.350 175.800 -0.000 0.000 1.100 275 F CA -1.507 56.492 58.000 -0.001 0.000 1.108 275 F CB 0.994 39.988 39.000 -0.010 0.000 1.293 275 F HN 0.462 nan 8.300 nan 0.000 0.478 276 P HA -0.092 nan 4.420 nan 0.000 0.226 276 P C 0.038 177.369 177.300 0.052 0.000 1.153 276 P CA 0.920 64.059 63.100 0.066 0.000 0.777 276 P CB 0.272 31.991 31.700 0.033 0.000 0.794 277 M N -0.005 119.623 119.600 0.046 0.000 2.134 277 M HA 0.403 4.883 4.480 -0.000 0.000 0.310 277 M C -1.590 174.681 176.300 -0.049 0.000 0.966 277 M CA -0.501 54.781 55.300 -0.030 0.000 0.922 277 M CB 1.146 33.686 32.600 -0.101 0.000 1.537 277 M HN -0.328 nan 8.290 nan 0.000 0.424 278 I N 6.310 126.817 120.570 -0.104 0.000 2.418 278 I HA 0.445 4.615 4.170 -0.000 0.000 0.287 278 I C -1.008 174.832 176.117 -0.462 0.000 1.008 278 I CA -0.598 60.534 61.300 -0.280 0.000 1.104 278 I CB 1.718 39.526 38.000 -0.319 0.000 1.264 278 I HN 0.698 nan 8.210 nan 0.000 0.438 279 I N 5.852 126.162 120.570 -0.433 0.000 2.336 279 I HA 0.266 4.436 4.170 -0.000 0.000 0.292 279 I C -0.273 175.515 176.117 -0.549 0.000 0.991 279 I CA -0.464 60.570 61.300 -0.442 0.000 1.227 279 I CB 1.664 39.515 38.000 -0.248 0.000 1.366 279 I HN 0.553 nan 8.210 nan 0.000 0.466 280 C N 9.311 128.233 119.300 -0.630 0.000 2.251 280 C HA 0.513 4.972 4.460 -0.000 0.000 0.323 280 C C -1.407 173.432 174.990 -0.252 0.000 1.241 280 C CA -1.549 57.198 59.018 -0.451 0.000 1.601 280 C CB 0.517 27.996 27.740 -0.436 0.000 2.251 280 C HN 0.638 nan 8.230 nan 0.000 0.488 281 P HA 0.133 nan 4.420 nan 0.000 0.261 281 P C 1.224 178.521 177.300 -0.005 0.000 1.268 281 P CA 0.609 63.664 63.100 -0.075 0.000 0.833 281 P CB 0.131 31.797 31.700 -0.058 0.000 1.231 282 A N -0.043 122.769 122.820 -0.014 0.000 2.023 282 A HA -0.187 4.133 4.320 -0.000 0.000 0.223 282 A C 1.730 179.465 177.584 0.252 0.000 1.180 282 A CA 1.569 53.660 52.037 0.090 0.000 0.659 282 A CB -1.755 17.301 19.000 0.093 0.000 0.817 282 A HN 0.231 nan 8.150 nan 0.000 0.466 283 W N -0.609 120.719 121.300 0.048 0.000 2.770 283 W HA 0.303 4.963 4.660 -0.000 0.000 0.256 283 W C 0.551 177.084 176.519 0.023 0.000 1.291 283 W CA -0.860 56.510 57.345 0.041 0.000 1.396 283 W CB -0.694 28.797 29.460 0.051 0.000 1.114 283 W HN 0.109 nan 8.180 nan 0.000 0.637 284 I N 3.569 124.277 120.570 0.230 0.000 2.587 284 I HA -0.016 4.154 4.170 -0.000 0.000 0.284 284 I C -1.806 174.366 176.117 0.092 0.000 1.134 284 I CA -1.400 59.980 61.300 0.134 0.000 1.410 284 I CB 0.291 38.339 38.000 0.080 0.000 1.392 284 I HN -0.464 nan 8.210 nan 0.000 0.545 285 P HA 0.226 nan 4.420 nan 0.000 0.275 285 P C -1.159 176.152 177.300 0.020 0.000 1.227 285 P CA -0.184 62.936 63.100 0.033 0.000 0.781 285 P CB 0.532 32.242 31.700 0.017 0.000 0.906 286 E N 1.332 121.536 120.200 0.006 0.000 7.592 286 E HA -0.143 4.207 4.350 -0.000 0.000 0.435 286 E C 0.115 176.719 176.600 0.007 0.000 0.467 286 E CA 0.032 56.429 56.400 -0.005 0.000 0.881 286 E CB -1.222 28.475 29.700 -0.006 0.000 0.959 286 E HN 0.445 nan 8.360 nan 0.000 0.262 287 L N -0.100 121.123 121.223 0.001 0.000 3.704 287 L HA -0.347 3.993 4.340 -0.000 0.000 0.396 287 L C 1.049 177.937 176.870 0.029 0.000 0.713 287 L CA 1.653 56.502 54.840 0.015 0.000 2.823 287 L CB -1.012 41.060 42.059 0.022 0.000 0.891 287 L HN 0.723 nan 8.230 nan 0.000 0.687 288 N N -0.141 118.575 118.700 0.027 0.000 2.171 288 N HA 0.331 5.071 4.740 -0.000 0.000 0.212 288 N C 0.541 176.057 175.510 0.011 0.000 1.184 288 N CA 0.722 53.793 53.050 0.034 0.000 0.888 288 N CB 0.902 39.417 38.487 0.048 0.000 1.038 288 N HN 0.345 nan 8.380 nan 0.000 0.517 289 A N 1.291 124.101 122.820 -0.018 0.000 2.409 289 A HA 0.431 4.751 4.320 -0.000 0.000 0.262 289 A C 0.214 177.724 177.584 -0.123 0.000 1.113 289 A CA -0.035 51.965 52.037 -0.061 0.000 0.790 289 A CB 0.455 19.414 19.000 -0.068 0.000 1.046 289 A HN -0.039 nan 8.150 nan 0.000 0.496 290 V N 3.782 123.589 119.914 -0.179 0.000 2.350 290 V HA 0.339 4.458 4.120 -0.000 0.000 0.285 290 V C -0.282 175.556 176.094 -0.426 0.000 1.014 290 V CA -0.384 61.691 62.300 -0.375 0.000 0.831 290 V CB 0.789 32.413 31.823 -0.331 0.000 1.000 290 V HN 0.971 nan 8.190 nan 0.000 0.433 291 E N 3.763 123.661 120.200 -0.503 0.000 2.187 291 E HA 0.477 4.827 4.350 -0.000 0.000 0.268 291 E C -1.023 175.273 176.600 -0.507 0.000 0.896 291 E CA -0.815 55.353 56.400 -0.388 0.000 0.766 291 E CB 1.739 31.306 29.700 -0.222 0.000 1.142 291 E HN 0.651 nan 8.360 nan 0.000 0.408 292 H N 2.197 121.182 119.070 -0.142 0.000 2.761 292 H HA 0.302 4.858 4.556 -0.000 0.000 0.284 292 H C 0.214 175.527 175.328 -0.025 0.000 1.105 292 H CA -0.278 55.720 56.048 -0.084 0.000 1.352 292 H CB 1.132 30.877 29.762 -0.030 0.000 1.423 292 H HN 0.673 nan 8.280 nan 0.000 0.464 293 G N 2.709 111.544 108.800 0.058 0.000 2.753 293 G HA2 0.223 4.183 3.960 -0.000 0.000 0.285 293 G HA3 0.223 4.183 3.960 -0.000 0.000 0.285 293 G C -1.531 173.460 174.900 0.151 0.000 1.344 293 G CA -1.262 43.876 45.100 0.062 0.000 1.050 293 G HN 0.293 nan 8.290 nan 0.000 0.532 294 P HA 0.112 nan 4.420 nan 0.000 0.241 294 P C 0.723 178.141 177.300 0.196 0.000 1.191 294 P CA 0.787 63.965 63.100 0.129 0.000 0.771 294 P CB 0.702 32.437 31.700 0.058 0.000 0.929 295 E N -0.510 119.790 120.200 0.165 0.000 2.256 295 E HA 0.252 4.602 4.350 -0.000 0.000 0.198 295 E C 1.308 177.961 176.600 0.088 0.000 0.908 295 E CA 0.854 57.332 56.400 0.130 0.000 0.915 295 E CB 0.512 30.228 29.700 0.026 0.000 0.890 295 E HN 0.242 nan 8.360 nan 0.000 0.484 296 G N 0.417 109.145 108.800 -0.120 0.000 2.588 296 G HA2 0.495 4.455 3.960 -0.000 0.000 0.281 296 G HA3 0.495 4.455 3.960 -0.000 0.000 0.281 296 G C -1.441 173.216 174.900 -0.405 0.000 1.223 296 G CA -0.771 43.999 45.100 -0.549 0.000 0.871 296 G HN -0.023 nan 8.290 nan 0.000 0.492 297 I N 1.277 121.629 120.570 -0.363 0.000 2.406 297 I HA 0.457 4.627 4.170 -0.000 0.000 0.290 297 I C -0.095 175.701 176.117 -0.536 0.000 0.999 297 I CA -0.580 60.444 61.300 -0.460 0.000 1.124 297 I CB 1.996 39.660 38.000 -0.561 0.000 1.289 297 I HN 0.308 nan 8.210 nan 0.000 0.441 298 S N 5.887 121.237 115.700 -0.584 0.000 2.480 298 S HA 0.633 5.102 4.470 -0.000 0.000 0.286 298 S C -0.819 173.372 174.600 -0.681 0.000 1.180 298 S CA -0.348 57.574 58.200 -0.463 0.000 1.075 298 S CB 0.252 63.278 63.200 -0.290 0.000 0.996 298 S HN 0.291 nan 8.310 nan 0.000 0.487 299 F N 2.073 121.906 119.950 -0.195 0.000 2.482 299 F HA 0.502 5.029 4.527 -0.000 0.000 0.331 299 F C 1.107 176.828 175.800 -0.133 0.000 1.115 299 F CA -0.867 57.036 58.000 -0.162 0.000 0.955 299 F CB 1.264 40.173 39.000 -0.153 0.000 1.136 299 F HN 0.636 nan 8.300 nan 0.000 0.452 300 G N 0.870 109.700 108.800 0.050 0.000 2.432 300 G HA2 0.319 4.279 3.960 -0.000 0.000 0.239 300 G HA3 0.319 4.279 3.960 -0.000 0.000 0.239 300 G C 0.866 175.788 174.900 0.037 0.000 1.291 300 G CA -0.014 45.098 45.100 0.020 0.000 0.863 300 G HN 0.991 nan 8.290 nan 0.000 0.560 301 A N 1.986 124.810 122.820 0.007 0.000 2.131 301 A HA 0.116 4.435 4.320 -0.000 0.000 0.220 301 A C 2.447 180.040 177.584 0.014 0.000 1.158 301 A CA 2.228 54.266 52.037 0.002 0.000 0.665 301 A CB -0.167 18.828 19.000 -0.008 0.000 0.795 301 A HN 1.335 nan 8.150 nan 0.000 0.460 302 A N -1.637 121.197 122.820 0.024 0.000 2.275 302 A HA 0.292 4.611 4.320 -0.000 0.000 0.212 302 A C 0.854 178.461 177.584 0.039 0.000 1.201 302 A CA 0.033 52.089 52.037 0.031 0.000 0.843 302 A CB -0.774 18.249 19.000 0.038 0.000 0.873 302 A HN 0.457 nan 8.150 nan 0.000 0.492 303 C N 1.636 120.961 119.300 0.042 0.000 2.596 303 C HA 0.416 4.876 4.460 -0.000 0.000 0.414 303 C C 1.402 176.392 174.990 0.000 0.000 1.396 303 C CA -0.486 58.556 59.018 0.041 0.000 1.698 303 C CB -1.128 26.665 27.740 0.087 0.000 2.572 303 C HN 0.644 nan 8.230 nan 0.000 0.604 304 A N 4.000 126.821 122.820 0.002 0.000 2.386 304 A HA 0.364 4.684 4.320 -0.000 0.000 0.248 304 A C 1.139 178.680 177.584 -0.072 0.000 1.082 304 A CA -0.380 51.647 52.037 -0.016 0.000 0.789 304 A CB 0.137 19.141 19.000 0.006 0.000 1.025 304 A HN 0.961 nan 8.150 nan 0.000 0.490 305 L N 1.779 122.947 121.223 -0.092 0.000 2.187 305 L HA -0.201 4.139 4.340 -0.000 0.000 0.213 305 L C 2.653 179.420 176.870 -0.171 0.000 1.100 305 L CA 1.799 56.534 54.840 -0.176 0.000 0.765 305 L CB -0.445 41.471 42.059 -0.238 0.000 0.904 305 L HN 0.960 nan 8.230 nan 0.000 0.437 306 S N -2.234 113.405 115.700 -0.100 0.000 2.461 306 S HA -0.061 4.409 4.470 -0.000 0.000 0.228 306 S C 2.003 176.569 174.600 -0.056 0.000 1.005 306 S CA 0.820 58.977 58.200 -0.072 0.000 0.942 306 S CB 0.067 63.248 63.200 -0.033 0.000 0.776 306 S HN 0.271 nan 8.310 nan 0.000 0.514 307 S N 1.457 117.128 115.700 -0.049 0.000 2.371 307 S HA 0.037 4.507 4.470 -0.000 0.000 0.224 307 S C 1.930 176.503 174.600 -0.046 0.000 1.029 307 S CA 1.076 59.270 58.200 -0.009 0.000 0.978 307 S CB -0.436 62.787 63.200 0.037 0.000 0.833 307 S HN 0.443 nan 8.310 nan 0.000 0.466 308 V N 1.807 121.585 119.914 -0.227 0.000 2.295 308 V HA -0.186 3.934 4.120 -0.000 0.000 0.246 308 V C 2.415 178.335 176.094 -0.291 0.000 1.049 308 V CA 1.876 63.849 62.300 -0.544 0.000 1.024 308 V CB -0.630 30.730 31.823 -0.771 0.000 0.648 308 V HN 0.479 nan 8.190 nan 0.000 0.447 309 E N 0.315 120.390 120.200 -0.207 0.000 2.023 309 E HA -0.291 4.059 4.350 -0.000 0.000 0.196 309 E C 2.412 178.971 176.600 -0.069 0.000 1.003 309 E CA 1.739 58.058 56.400 -0.135 0.000 0.809 309 E CB -0.179 29.449 29.700 -0.121 0.000 0.755 309 E HN 0.452 nan 8.360 nan 0.000 0.449 310 K N -0.324 120.052 120.400 -0.040 0.000 2.044 310 K HA -0.167 4.152 4.320 -0.000 0.000 0.210 310 K C 2.136 178.747 176.600 0.019 0.000 1.049 310 K CA 1.904 58.189 56.287 -0.003 0.000 0.927 310 K CB -0.211 32.294 32.500 0.009 0.000 0.713 310 K HN 0.154 nan 8.250 nan 0.000 0.443 311 T N 1.711 116.294 114.554 0.050 0.000 2.777 311 T HA -0.114 4.236 4.350 -0.000 0.000 0.266 311 T C 1.690 176.413 174.700 0.038 0.000 1.040 311 T CA 0.907 63.066 62.100 0.099 0.000 1.141 311 T CB -0.067 68.949 68.868 0.247 0.000 0.868 311 T HN 0.055 nan 8.240 nan 0.000 0.444 312 L N 0.701 121.912 121.223 -0.020 0.000 2.141 312 L HA 0.115 4.455 4.340 -0.000 0.000 0.209 312 L C 2.211 179.067 176.870 -0.023 0.000 1.094 312 L CA 1.245 56.010 54.840 -0.126 0.000 0.763 312 L CB -0.958 41.008 42.059 -0.156 0.000 0.908 312 L HN 0.283 nan 8.230 nan 0.000 0.437 313 L N -1.251 119.972 121.223 0.001 0.000 2.093 313 L HA -0.192 4.148 4.340 -0.000 0.000 0.208 313 L C 2.410 179.301 176.870 0.034 0.000 1.085 313 L CA 0.916 55.771 54.840 0.025 0.000 0.755 313 L CB -0.334 41.735 42.059 0.016 0.000 0.904 313 L HN 0.311 nan 8.230 nan 0.000 0.435 314 E N 0.187 120.404 120.200 0.027 0.000 2.038 314 E HA -0.262 4.088 4.350 -0.000 0.000 0.195 314 E C 2.303 178.927 176.600 0.040 0.000 1.000 314 E CA 1.341 57.758 56.400 0.027 0.000 0.803 314 E CB -0.209 29.505 29.700 0.023 0.000 0.750 314 E HN 0.497 nan 8.360 nan 0.000 0.448 315 A N 0.879 123.729 122.820 0.050 0.000 1.883 315 A HA -0.194 4.125 4.320 -0.000 0.000 0.217 315 A C 2.521 180.218 177.584 0.188 0.000 1.186 315 A CA 1.562 53.671 52.037 0.120 0.000 0.624 315 A CB -0.895 18.157 19.000 0.088 0.000 0.822 315 A HN 0.152 nan 8.150 nan 0.000 0.444 316 V N -0.400 119.627 119.914 0.188 0.000 2.469 316 V HA -0.241 3.878 4.120 -0.000 0.000 0.251 316 V C 2.849 179.003 176.094 0.100 0.000 1.064 316 V CA 1.955 64.357 62.300 0.170 0.000 1.066 316 V CB -0.954 30.956 31.823 0.146 0.000 0.667 316 V HN 0.635 nan 8.190 nan 0.000 0.461 317 A N -1.334 121.530 122.820 0.073 0.000 2.169 317 A HA -0.002 4.318 4.320 -0.000 0.000 0.212 317 A C 2.106 179.711 177.584 0.036 0.000 1.153 317 A CA 1.073 53.138 52.037 0.046 0.000 0.756 317 A CB -0.097 18.924 19.000 0.034 0.000 0.813 317 A HN 0.459 nan 8.150 nan 0.000 0.471 318 K N -1.109 119.316 120.400 0.042 0.000 2.367 318 K HA 0.414 4.733 4.320 -0.000 0.000 0.198 318 K C 0.302 176.915 176.600 0.022 0.000 1.132 318 K CA 0.198 56.499 56.287 0.022 0.000 0.941 318 K CB 0.046 32.551 32.500 0.008 0.000 1.052 318 K HN 0.371 nan 8.250 nan 0.000 0.507 319 L N 2.412 123.665 121.223 0.049 0.000 2.456 319 L HA 0.313 4.653 4.340 -0.000 0.000 0.257 319 L C -2.033 174.847 176.870 0.016 0.000 1.162 319 L CA -2.197 52.661 54.840 0.030 0.000 0.808 319 L CB 0.256 42.357 42.059 0.071 0.000 1.136 319 L HN -0.012 nan 8.230 nan 0.000 0.466 320 P HA 0.079 nan 4.420 nan 0.000 0.271 320 P C 0.537 177.833 177.300 -0.007 0.000 1.216 320 P CA -0.211 62.879 63.100 -0.016 0.000 0.776 320 P CB 0.572 32.249 31.700 -0.039 0.000 0.881 321 T N 1.019 115.579 114.554 0.010 0.000 2.684 321 T HA -0.271 4.078 4.350 -0.000 0.000 0.267 321 T C 1.595 176.295 174.700 0.000 0.000 1.032 321 T CA 1.997 64.109 62.100 0.021 0.000 1.155 321 T CB -0.442 68.447 68.868 0.036 0.000 0.857 321 T HN 0.464 nan 8.240 nan 0.000 0.457 322 Q N 0.683 120.470 119.800 -0.021 0.000 2.364 322 Q HA 0.069 4.409 4.340 -0.000 0.000 0.207 322 Q C 1.852 177.785 176.000 -0.112 0.000 0.970 322 Q CA 1.363 57.130 55.803 -0.061 0.000 0.888 322 Q CB -0.090 28.609 28.738 -0.065 0.000 0.951 322 Q HN 0.419 nan 8.270 nan 0.000 0.469 323 K N -1.242 119.096 120.400 -0.103 0.000 2.393 323 K HA 0.063 4.383 4.320 -0.000 0.000 0.193 323 K C 0.712 177.216 176.600 -0.161 0.000 1.026 323 K CA 1.024 57.233 56.287 -0.129 0.000 1.064 323 K CB 0.604 32.986 32.500 -0.196 0.000 0.833 323 K HN 0.273 nan 8.250 nan 0.000 0.521 324 T N -2.288 112.179 114.554 -0.145 0.000 3.174 324 T HA 0.184 4.534 4.350 -0.000 0.000 0.269 324 T C 0.939 175.524 174.700 -0.193 0.000 1.017 324 T CA -0.389 61.581 62.100 -0.217 0.000 0.899 324 T CB 0.370 69.286 68.868 0.081 0.000 1.077 324 T HN -0.073 nan 8.240 nan 0.000 0.552 325 E N 1.621 121.724 120.200 -0.162 0.000 2.038 325 E HA -0.100 4.250 4.350 -0.000 0.000 0.195 325 E C 2.278 178.798 176.600 -0.133 0.000 1.000 325 E CA 1.141 57.517 56.400 -0.039 0.000 0.803 325 E CB -0.493 29.244 29.700 0.060 0.000 0.750 325 E HN 0.445 nan 8.360 nan 0.000 0.448 326 V N 1.511 121.181 119.914 -0.407 0.000 2.255 326 V HA -0.265 3.855 4.120 -0.000 0.000 0.247 326 V C 2.306 178.231 176.094 -0.282 0.000 1.051 326 V CA 1.925 63.810 62.300 -0.692 0.000 1.018 326 V CB -0.792 30.639 31.823 -0.654 0.000 0.641 326 V HN 0.077 nan 8.190 nan 0.000 0.445 327 F N 0.645 120.504 119.950 -0.152 0.000 2.120 327 F HA -0.173 4.353 4.527 -0.000 0.000 0.300 327 F C 2.573 178.333 175.800 -0.067 0.000 1.095 327 F CA 1.620 59.575 58.000 -0.075 0.000 1.249 327 F CB -1.333 37.666 39.000 -0.001 0.000 0.995 327 F HN 0.036 nan 8.300 nan 0.000 0.480 328 R N 0.339 120.911 120.500 0.121 0.000 2.091 328 R HA -0.094 4.246 4.340 -0.000 0.000 0.238 328 R C 2.578 178.893 176.300 0.024 0.000 1.136 328 R CA 1.443 57.583 56.100 0.066 0.000 0.959 328 R CB -1.173 29.161 30.300 0.056 0.000 0.856 328 R HN 0.364 nan 8.270 nan 0.000 0.437 329 G N -0.948 107.868 108.800 0.025 0.000 2.418 329 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.217 329 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.217 329 G C 1.361 176.241 174.900 -0.034 0.000 1.158 329 G CA 0.915 46.048 45.100 0.054 0.000 0.771 329 G HN 0.220 nan 8.290 nan 0.000 0.545 330 V N 0.955 120.830 119.914 -0.066 0.000 2.358 330 V HA -0.090 4.030 4.120 -0.000 0.000 0.246 330 V C 2.888 178.932 176.094 -0.084 0.000 1.047 330 V CA 1.302 63.544 62.300 -0.096 0.000 1.035 330 V CB -0.436 31.358 31.823 -0.049 0.000 0.658 330 V HN 0.329 nan 8.190 nan 0.000 0.452 331 L N -0.424 120.775 121.223 -0.039 0.000 2.083 331 L HA -0.139 4.201 4.340 -0.000 0.000 0.209 331 L C 2.752 179.600 176.870 -0.037 0.000 1.083 331 L CA 1.180 55.997 54.840 -0.038 0.000 0.752 331 L CB -0.634 41.424 42.059 -0.002 0.000 0.899 331 L HN 0.304 nan 8.230 nan 0.000 0.433 332 E N 0.034 120.205 120.200 -0.049 0.000 2.038 332 E HA -0.219 4.131 4.350 -0.000 0.000 0.195 332 E C 2.265 178.842 176.600 -0.037 0.000 1.000 332 E CA 1.111 57.468 56.400 -0.072 0.000 0.803 332 E CB -0.280 29.334 29.700 -0.143 0.000 0.750 332 E HN 0.451 nan 8.360 nan 0.000 0.448 333 Q N 0.033 119.809 119.800 -0.041 0.000 2.170 333 Q HA -0.039 4.301 4.340 -0.000 0.000 0.203 333 Q C 2.370 178.456 176.000 0.143 0.000 0.976 333 Q CA 0.736 56.560 55.803 0.034 0.000 0.858 333 Q CB -0.183 28.544 28.738 -0.018 0.000 0.907 333 Q HN 0.345 nan 8.270 nan 0.000 0.433 334 L N -0.256 120.958 121.223 -0.014 0.000 2.554 334 L HA 0.031 4.371 4.340 -0.000 0.000 0.226 334 L C 2.427 179.322 176.870 0.042 0.000 1.137 334 L CA 0.090 54.847 54.840 -0.138 0.000 0.863 334 L CB -0.164 41.730 42.059 -0.275 0.000 0.985 334 L HN 0.121 nan 8.230 nan 0.000 0.451 335 R N 0.168 120.739 120.500 0.119 0.000 2.082 335 R HA -0.169 4.171 4.340 -0.000 0.000 0.228 335 R C 0.548 177.095 176.300 0.411 0.000 1.140 335 R CA 1.588 57.814 56.100 0.209 0.000 0.920 335 R CB -0.046 30.344 30.300 0.151 0.000 0.828 335 R HN 0.206 nan 8.270 nan 0.000 0.430 336 W N 0.454 121.827 121.300 0.121 0.000 2.269 336 W HA 0.260 4.919 4.660 -0.000 0.000 0.402 336 W C -1.219 175.395 176.519 0.158 0.000 0.654 336 W CA -0.499 56.916 57.345 0.117 0.000 2.299 336 W CB -0.312 29.198 29.460 0.084 0.000 1.621 336 W HN 0.000 nan 8.180 nan 0.000 0.677 337 F N 0.810 120.842 119.950 0.136 0.000 2.518 337 F HA 0.619 5.146 4.527 -0.000 0.000 0.323 337 F C 1.043 176.858 175.800 0.026 0.000 1.129 337 F CA -0.260 57.785 58.000 0.075 0.000 0.920 337 F CB 1.024 40.062 39.000 0.063 0.000 1.160 337 F HN 0.130 nan 8.300 nan 0.000 0.440 338 A N 3.789 126.654 122.820 0.075 0.000 5.273 338 A HA 0.082 4.402 4.320 -0.000 0.000 0.350 338 A C 0.726 178.378 177.584 0.114 0.000 1.652 338 A CA 1.527 53.628 52.037 0.108 0.000 0.709 338 A CB -1.977 17.164 19.000 0.235 0.000 1.486 338 A HN 2.113 nan 8.150 nan 0.000 0.411 339 G N -3.995 104.888 108.800 0.139 0.000 2.495 339 G HA2 0.507 4.467 3.960 -0.000 0.000 0.294 339 G HA3 0.507 4.467 3.960 -0.000 0.000 0.294 339 G C 0.022 174.965 174.900 0.071 0.000 1.397 339 G CA 0.467 45.611 45.100 0.074 0.000 0.790 339 G HN 0.608 nan 8.290 nan 0.000 0.486 340 K N -0.371 120.056 120.400 0.044 0.000 2.057 340 K HA -0.098 4.222 4.320 -0.000 0.000 0.207 340 K C 2.525 179.147 176.600 0.038 0.000 1.049 340 K CA 1.553 57.861 56.287 0.035 0.000 0.931 340 K CB -0.235 32.280 32.500 0.025 0.000 0.714 340 K HN 0.504 nan 8.250 nan 0.000 0.440 341 Q N 0.419 120.243 119.800 0.039 0.000 2.096 341 Q HA -0.108 4.231 4.340 -0.000 0.000 0.204 341 Q C 2.167 178.200 176.000 0.054 0.000 0.982 341 Q CA 1.329 57.156 55.803 0.041 0.000 0.850 341 Q CB -0.259 28.502 28.738 0.037 0.000 0.901 341 Q HN 0.048 nan 8.270 nan 0.000 0.422 342 V N 0.233 120.189 119.914 0.069 0.000 2.535 342 V HA -0.124 3.996 4.120 -0.000 0.000 0.246 342 V C 1.841 177.992 176.094 0.096 0.000 1.045 342 V CA 1.323 63.679 62.300 0.094 0.000 1.058 342 V CB -0.279 31.618 31.823 0.122 0.000 0.689 342 V HN 0.251 nan 8.190 nan 0.000 0.461 343 K N 0.240 120.687 120.400 0.078 0.000 2.211 343 K HA -0.051 4.269 4.320 -0.000 0.000 0.203 343 K C 2.174 178.778 176.600 0.008 0.000 1.050 343 K CA 1.295 57.596 56.287 0.023 0.000 0.945 343 K CB -0.108 32.378 32.500 -0.024 0.000 0.732 343 K HN 0.360 nan 8.250 nan 0.000 0.451 344 S N 0.442 116.157 115.700 0.025 0.000 2.527 344 S HA -0.051 4.419 4.470 -0.000 0.000 0.222 344 S C 1.683 176.304 174.600 0.035 0.000 0.985 344 S CA 0.915 59.130 58.200 0.024 0.000 0.921 344 S CB 0.321 63.538 63.200 0.028 0.000 0.772 344 S HN 0.302 nan 8.310 nan 0.000 0.529 345 V N -2.620 117.321 119.914 0.045 0.000 3.497 345 V HA 0.614 4.734 4.120 -0.000 0.000 0.272 345 V C 0.476 176.605 176.094 0.058 0.000 1.474 345 V CA -0.014 62.319 62.300 0.055 0.000 1.025 345 V CB -0.346 31.515 31.823 0.063 0.000 0.820 345 V HN 0.235 nan 8.190 nan 0.000 0.437 346 A N 2.399 125.255 122.820 0.059 0.000 2.409 346 A HA 0.669 4.989 4.320 -0.000 0.000 0.267 346 A C 0.664 178.273 177.584 0.041 0.000 1.127 346 A CA 0.615 52.693 52.037 0.067 0.000 0.795 346 A CB -0.017 19.045 19.000 0.104 0.000 1.061 346 A HN 1.074 nan 8.150 nan 0.000 0.502 347 S N 3.039 118.765 115.700 0.043 0.000 2.601 347 S HA 0.374 4.844 4.470 -0.000 0.000 0.271 347 S C 1.165 175.783 174.600 0.030 0.000 1.305 347 S CA -0.626 57.590 58.200 0.027 0.000 1.022 347 S CB 0.662 63.880 63.200 0.030 0.000 0.940 347 S HN 0.654 nan 8.310 nan 0.000 0.525 348 L N 2.343 123.568 121.223 0.004 0.000 1.963 348 L HA -0.138 4.202 4.340 -0.000 0.000 0.220 348 L C 2.802 179.714 176.870 0.069 0.000 1.076 348 L CA 2.161 57.016 54.840 0.026 0.000 0.772 348 L CB -1.342 40.694 42.059 -0.037 0.000 0.892 348 L HN 1.043 nan 8.230 nan 0.000 0.435 349 G N -1.217 107.606 108.800 0.037 0.000 2.469 349 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.219 349 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.219 349 G C 1.437 176.381 174.900 0.073 0.000 1.150 349 G CA 0.875 46.002 45.100 0.045 0.000 0.763 349 G HN 0.586 nan 8.290 nan 0.000 0.561 350 G N 0.851 109.687 108.800 0.062 0.000 2.459 350 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.217 350 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.217 350 G C 1.643 176.603 174.900 0.099 0.000 1.183 350 G CA 1.286 46.425 45.100 0.063 0.000 0.776 350 G HN 0.559 nan 8.290 nan 0.000 0.552 351 N N 0.266 119.044 118.700 0.130 0.000 2.025 351 N HA -0.096 4.644 4.740 -0.000 0.000 0.194 351 N C 2.257 177.889 175.510 0.203 0.000 1.044 351 N CA 1.605 54.756 53.050 0.169 0.000 0.851 351 N CB -0.233 38.377 38.487 0.205 0.000 1.036 351 N HN 0.407 nan 8.380 nan 0.000 0.422 352 I N 0.446 121.166 120.570 0.249 0.000 2.091 352 I HA -0.277 3.892 4.170 -0.000 0.000 0.239 352 I C 1.782 178.113 176.117 0.356 0.000 1.061 352 I CA 0.909 62.418 61.300 0.348 0.000 1.317 352 I CB -0.350 37.829 38.000 0.297 0.000 1.031 352 I HN 0.276 nan 8.210 nan 0.000 0.401 353 I N 0.374 121.084 120.570 0.233 0.000 2.493 353 I HA -0.194 3.976 4.170 -0.000 0.000 0.254 353 I C 2.551 178.743 176.117 0.125 0.000 1.160 353 I CA 1.450 62.853 61.300 0.173 0.000 1.445 353 I CB -1.649 36.401 38.000 0.084 0.000 1.086 353 I HN 0.283 nan 8.210 nan 0.000 0.433 354 T N 1.293 115.913 114.554 0.111 0.000 2.759 354 T HA -0.109 4.241 4.350 -0.000 0.000 0.269 354 T C 1.356 176.088 174.700 0.054 0.000 1.042 354 T CA 1.592 63.729 62.100 0.061 0.000 1.140 354 T CB -0.282 68.623 68.868 0.061 0.000 0.864 354 T HN 0.574 nan 8.240 nan 0.000 0.455 355 A N 1.113 124.004 122.820 0.118 0.000 2.930 355 A HA -0.145 4.174 4.320 -0.000 0.000 0.273 355 A C 0.886 178.436 177.584 -0.055 0.000 1.435 355 A CA 0.712 52.794 52.037 0.075 0.000 0.780 355 A CB -2.310 16.792 19.000 0.169 0.000 1.034 355 A HN 0.518 nan 8.150 nan 0.000 0.562 356 S N -0.228 115.455 115.700 -0.029 0.000 2.537 356 S HA 0.399 4.868 4.470 -0.000 0.000 0.286 356 S C -0.350 174.228 174.600 -0.036 0.000 1.299 356 S CA -0.515 57.678 58.200 -0.013 0.000 1.067 356 S CB 0.544 63.749 63.200 0.009 0.000 0.864 356 S HN 0.330 nan 8.310 nan 0.000 0.494 357 P HA -0.136 nan 4.420 nan 0.000 0.217 357 P C 0.793 178.091 177.300 -0.002 0.000 1.148 357 P CA 1.123 64.236 63.100 0.021 0.000 0.834 357 P CB -0.123 31.634 31.700 0.095 0.000 0.783 358 I N -5.404 115.172 120.570 0.009 0.000 3.928 358 I HA 0.219 4.389 4.170 -0.000 0.000 0.335 358 I C 0.567 176.677 176.117 -0.011 0.000 1.325 358 I CA -0.676 60.628 61.300 0.007 0.000 1.107 358 I CB -1.115 36.894 38.000 0.015 0.000 1.014 358 I HN -0.288 nan 8.210 nan 0.000 0.400 359 S N 1.962 117.650 115.700 -0.021 0.000 2.702 359 S HA -0.107 4.363 4.470 -0.000 0.000 0.314 359 S C 1.060 175.658 174.600 -0.003 0.000 1.244 359 S CA 0.242 58.439 58.200 -0.005 0.000 1.058 359 S CB -0.036 63.158 63.200 -0.009 0.000 0.783 359 S HN 0.446 nan 8.310 nan 0.000 0.503 360 D N 4.165 124.582 120.400 0.028 0.000 2.317 360 D HA 0.026 4.665 4.640 -0.000 0.000 0.211 360 D C 1.590 177.872 176.300 -0.029 0.000 0.966 360 D CA 0.815 54.837 54.000 0.036 0.000 0.876 360 D CB 0.137 41.012 40.800 0.124 0.000 0.927 360 D HN 0.548 nan 8.370 nan 0.000 0.519 361 L N 0.215 121.400 121.223 -0.063 0.000 2.316 361 L HA 0.046 4.386 4.340 -0.000 0.000 0.207 361 L C 1.979 178.561 176.870 -0.479 0.000 1.070 361 L CA 0.201 54.812 54.840 -0.381 0.000 0.820 361 L CB -0.278 41.574 42.059 -0.345 0.000 0.992 361 L HN -0.148 nan 8.230 nan 0.000 0.466 362 N N 0.820 119.467 118.700 -0.088 0.000 2.061 362 N HA -0.144 4.596 4.740 -0.000 0.000 0.193 362 N C -0.785 174.766 175.510 0.068 0.000 1.030 362 N CA 1.591 54.706 53.050 0.107 0.000 0.856 362 N CB -1.431 37.123 38.487 0.113 0.000 1.023 362 N HN 0.226 nan 8.380 nan 0.000 0.424 363 P HA -0.056 nan 4.420 nan 0.000 0.216 363 P C 1.791 179.109 177.300 0.029 0.000 1.153 363 P CA 0.662 63.765 63.100 0.006 0.000 0.848 363 P CB 0.044 31.709 31.700 -0.058 0.000 0.787 364 V N -0.871 119.016 119.914 -0.045 0.000 2.282 364 V HA -0.263 3.857 4.120 -0.000 0.000 0.249 364 V C 2.218 178.391 176.094 0.132 0.000 1.057 364 V CA 1.920 64.249 62.300 0.048 0.000 1.032 364 V CB -1.428 30.279 31.823 -0.193 0.000 0.645 364 V HN 0.067 nan 8.190 nan 0.000 0.447 365 F N -1.320 118.689 119.950 0.098 0.000 2.293 365 F HA -0.155 4.372 4.527 -0.000 0.000 0.300 365 F C 2.406 178.261 175.800 0.091 0.000 1.086 365 F CA 1.390 59.427 58.000 0.061 0.000 1.375 365 F CB -0.165 38.868 39.000 0.055 0.000 1.045 365 F HN 0.134 nan 8.300 nan 0.000 0.516 366 M N 0.213 120.006 119.600 0.321 0.000 2.193 366 M HA -0.039 4.440 4.480 -0.000 0.000 0.265 366 M C 2.301 178.732 176.300 0.218 0.000 1.071 366 M CA 1.539 56.998 55.300 0.266 0.000 1.140 366 M CB -0.116 32.668 32.600 0.306 0.000 1.369 366 M HN 0.086 nan 8.290 nan 0.000 0.423 367 A N -0.128 122.826 122.820 0.223 0.000 2.066 367 A HA -0.082 4.238 4.320 -0.000 0.000 0.218 367 A C 2.020 179.791 177.584 0.312 0.000 1.157 367 A CA 1.663 53.825 52.037 0.208 0.000 0.670 367 A CB -0.655 18.404 19.000 0.099 0.000 0.804 367 A HN 0.694 nan 8.150 nan 0.000 0.453 368 S N -1.967 113.929 115.700 0.326 0.000 2.535 368 S HA 0.393 4.863 4.470 -0.000 0.000 0.214 368 S C 1.230 175.891 174.600 0.103 0.000 0.980 368 S CA 0.760 59.082 58.200 0.204 0.000 0.907 368 S CB -0.347 62.825 63.200 -0.047 0.000 0.790 368 S HN 1.817 nan 8.310 nan 0.000 0.510 369 G N 1.823 110.692 108.800 0.114 0.000 2.350 369 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.298 369 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.298 369 G C 0.015 174.916 174.900 0.001 0.000 1.037 369 G CA 0.289 45.423 45.100 0.057 0.000 1.074 369 G HN 0.522 nan 8.290 nan 0.000 0.511 370 T N 0.614 115.168 114.554 0.001 0.000 2.928 370 T HA 0.264 4.613 4.350 -0.000 0.000 0.305 370 T C 0.956 175.560 174.700 -0.160 0.000 1.035 370 T CA 0.382 62.428 62.100 -0.089 0.000 1.145 370 T CB 0.583 69.362 68.868 -0.148 0.000 0.963 370 T HN 0.406 nan 8.240 nan 0.000 0.545 371 K N 3.579 123.881 120.400 -0.163 0.000 2.285 371 K HA 0.321 4.641 4.320 -0.000 0.000 0.286 371 K C -0.441 176.032 176.600 -0.211 0.000 1.072 371 K CA -0.309 55.879 56.287 -0.166 0.000 0.913 371 K CB 0.595 33.024 32.500 -0.120 0.000 1.067 371 K HN 0.454 nan 8.250 nan 0.000 0.479 372 L N 3.253 124.325 121.223 -0.251 0.000 2.255 372 L HA 0.233 4.572 4.340 -0.000 0.000 0.289 372 L C 0.093 176.858 176.870 -0.175 0.000 1.046 372 L CA -0.594 54.090 54.840 -0.260 0.000 0.816 372 L CB 1.056 42.874 42.059 -0.402 0.000 1.197 372 L HN 0.500 nan 8.230 nan 0.000 0.427 373 T N 4.974 119.448 114.554 -0.134 0.000 2.743 373 T HA 0.551 4.901 4.350 -0.000 0.000 0.293 373 T C 0.069 174.726 174.700 -0.072 0.000 0.945 373 T CA -0.017 62.028 62.100 -0.093 0.000 1.030 373 T CB 0.501 69.320 68.868 -0.081 0.000 0.912 373 T HN 0.289 nan 8.240 nan 0.000 0.483 374 I N 3.434 123.972 120.570 -0.053 0.000 2.465 374 I HA 0.574 4.743 4.170 -0.000 0.000 0.291 374 I C -0.481 175.621 176.117 -0.024 0.000 1.014 374 I CA -1.006 60.277 61.300 -0.028 0.000 1.093 374 I CB 1.986 39.983 38.000 -0.006 0.000 1.267 374 I HN 0.258 nan 8.210 nan 0.000 0.431 375 V N 4.231 124.133 119.914 -0.020 0.000 2.914 375 V HA 0.666 4.786 4.120 -0.000 0.000 0.314 375 V C -0.198 175.886 176.094 -0.018 0.000 1.084 375 V CA -0.392 61.895 62.300 -0.020 0.000 0.963 375 V CB 2.319 34.129 31.823 -0.022 0.000 1.025 375 V HN 0.915 nan 8.190 nan 0.000 0.432 376 S N 2.848 118.537 115.700 -0.018 0.000 2.732 376 S HA 0.615 5.085 4.470 -0.000 0.000 0.293 376 S C -0.445 174.144 174.600 -0.019 0.000 1.159 376 S CA -0.925 57.264 58.200 -0.019 0.000 0.847 376 S CB 1.739 64.928 63.200 -0.019 0.000 1.169 376 S HN 0.753 nan 8.310 nan 0.000 0.501 377 R N 0.357 120.845 120.500 -0.020 0.000 2.399 377 R HA 0.427 4.767 4.340 -0.000 0.000 0.324 377 R C 1.188 177.477 176.300 -0.018 0.000 1.030 377 R CA 1.348 57.437 56.100 -0.019 0.000 0.984 377 R CB -0.906 29.382 30.300 -0.021 0.000 0.961 377 R HN 1.287 nan 8.270 nan 0.000 0.433 378 G N 2.644 111.435 108.800 -0.016 0.000 3.047 378 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.203 378 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.203 378 G C 0.065 174.956 174.900 -0.016 0.000 1.444 378 G CA 0.039 45.129 45.100 -0.016 0.000 1.020 378 G HN 0.785 nan 8.290 nan 0.000 0.563 379 T N -0.630 113.914 114.554 -0.016 0.000 2.889 379 T HA 0.641 4.991 4.350 -0.000 0.000 0.291 379 T C -0.070 174.619 174.700 -0.018 0.000 0.995 379 T CA 0.419 62.509 62.100 -0.016 0.000 1.092 379 T CB 2.057 70.915 68.868 -0.015 0.000 0.954 379 T HN 0.824 nan 8.240 nan 0.000 0.506 380 R N 2.234 122.722 120.500 -0.019 0.000 2.502 380 R HA 0.509 4.848 4.340 -0.000 0.000 0.300 380 R C -0.685 175.600 176.300 -0.024 0.000 0.984 380 R CA -0.879 55.208 56.100 -0.023 0.000 0.882 380 R CB 1.098 31.384 30.300 -0.024 0.000 1.180 380 R HN 0.981 nan 8.270 nan 0.000 0.444 381 R N 1.639 122.122 120.500 -0.028 0.000 2.686 381 R HA 0.506 4.846 4.340 -0.000 0.000 0.283 381 R C -1.454 174.820 176.300 -0.044 0.000 0.978 381 R CA -0.921 55.160 56.100 -0.031 0.000 0.897 381 R CB 2.222 32.508 30.300 -0.023 0.000 1.192 381 R HN 0.344 nan 8.270 nan 0.000 0.457 382 T N 2.135 116.659 114.554 -0.050 0.000 2.792 382 T HA 0.450 4.800 4.350 -0.000 0.000 0.280 382 T C -0.426 174.229 174.700 -0.074 0.000 0.990 382 T CA -0.685 61.373 62.100 -0.070 0.000 0.960 382 T CB 1.458 70.286 68.868 -0.066 0.000 0.939 382 T HN 0.540 nan 8.240 nan 0.000 0.439 383 V N 1.635 121.486 119.914 -0.106 0.000 2.789 383 V HA 0.813 4.933 4.120 -0.000 0.000 0.311 383 V C -3.099 172.908 176.094 -0.145 0.000 1.073 383 V CA -3.234 59.002 62.300 -0.106 0.000 0.921 383 V CB 1.804 33.571 31.823 -0.093 0.000 1.009 383 V HN 0.497 nan 8.190 nan 0.000 0.426 384 P HA 0.291 nan 4.420 nan 0.000 0.275 384 P C -0.315 176.904 177.300 -0.135 0.000 1.227 384 P CA -0.390 62.648 63.100 -0.103 0.000 0.781 384 P CB 0.575 32.248 31.700 -0.045 0.000 0.906 385 M N 3.691 123.193 119.600 -0.163 0.000 2.228 385 M HA 0.171 4.651 4.480 -0.000 0.000 0.351 385 M C -0.303 176.005 176.300 0.013 0.000 1.233 385 M CA 0.782 55.974 55.300 -0.180 0.000 1.129 385 M CB 0.196 32.685 32.600 -0.184 0.000 1.604 385 M HN 0.490 nan 8.290 nan 0.000 0.457 386 D N 2.706 123.146 120.400 0.067 0.000 2.768 386 D HA 0.068 4.708 4.640 -0.000 0.000 0.327 386 D C 0.500 176.927 176.300 0.213 0.000 1.302 386 D CA -0.378 53.719 54.000 0.162 0.000 0.897 386 D CB -0.016 40.850 40.800 0.110 0.000 1.420 386 D HN 0.805 nan 8.370 nan 0.000 0.494 387 H N -0.989 118.195 119.070 0.190 0.000 2.489 387 H HA -0.094 4.462 4.556 -0.000 0.000 0.293 387 H C 1.249 176.698 175.328 0.201 0.000 1.066 387 H CA 2.068 58.249 56.048 0.223 0.000 1.305 387 H CB -0.834 29.029 29.762 0.167 0.000 1.386 387 H HN 0.496 nan 8.280 nan 0.000 0.551 388 T N -2.305 112.003 114.554 -0.411 0.000 3.023 388 T HA -0.118 4.231 4.350 -0.000 0.000 0.266 388 T C 1.748 176.401 174.700 -0.078 0.000 1.093 388 T CA 0.328 62.270 62.100 -0.264 0.000 1.129 388 T CB -0.928 67.765 68.868 -0.292 0.000 0.899 388 T HN 0.266 nan 8.240 nan 0.000 0.491 389 F N 1.645 121.464 119.950 -0.219 0.000 2.546 389 F HA 0.316 4.843 4.527 -0.000 0.000 0.298 389 F C -0.206 175.248 175.800 -0.577 0.000 1.120 389 F CA -0.654 57.106 58.000 -0.400 0.000 1.456 389 F CB -0.201 38.496 39.000 -0.504 0.000 1.088 389 F HN 0.131 nan 8.300 nan 0.000 0.572 390 F N 1.069 120.995 119.950 -0.039 0.000 2.453 390 F HA 0.343 4.870 4.527 -0.000 0.000 0.358 390 F C -1.737 174.041 175.800 -0.035 0.000 1.129 390 F CA -2.132 55.819 58.000 -0.081 0.000 1.200 390 F CB 0.398 39.420 39.000 0.036 0.000 1.431 390 F HN -0.203 nan 8.300 nan 0.000 0.503 391 P HA -0.096 nan 4.420 nan 0.000 0.215 391 P C 0.325 177.676 177.300 0.085 0.000 1.157 391 P CA 1.242 64.364 63.100 0.036 0.000 0.863 391 P CB 0.306 31.994 31.700 -0.020 0.000 0.787 392 S N -3.752 112.004 115.700 0.093 0.000 2.752 392 S HA 0.332 4.802 4.470 -0.000 0.000 0.284 392 S C -1.193 173.497 174.600 0.150 0.000 1.189 392 S CA -0.932 57.339 58.200 0.119 0.000 0.835 392 S CB -0.025 63.230 63.200 0.093 0.000 1.192 392 S HN -0.036 nan 8.310 nan 0.000 0.506 393 Y N 2.937 123.263 120.300 0.044 0.000 2.745 393 Y HA 0.256 4.806 4.550 -0.000 0.000 0.335 393 Y C 1.339 177.265 175.900 0.043 0.000 1.212 393 Y CA 0.671 58.794 58.100 0.038 0.000 1.535 393 Y CB -0.258 38.220 38.460 0.029 0.000 1.220 393 Y HN 0.817 nan 8.280 nan 0.000 0.531 394 R N 2.503 122.785 120.500 -0.364 0.000 3.878 394 R HA -0.242 4.098 4.340 -0.000 0.000 0.330 394 R C -0.557 175.653 176.300 -0.150 0.000 1.186 394 R CA 1.065 56.940 56.100 -0.374 0.000 0.885 394 R CB -1.390 28.497 30.300 -0.687 0.000 1.377 394 R HN 0.720 nan 8.270 nan 0.000 0.523 395 K N 0.772 121.142 120.400 -0.049 0.000 2.318 395 K HA 0.427 4.747 4.320 -0.000 0.000 0.249 395 K C 0.134 176.689 176.600 -0.075 0.000 0.942 395 K CA -0.168 56.088 56.287 -0.053 0.000 0.808 395 K CB 1.661 34.135 32.500 -0.043 0.000 1.189 395 K HN 0.123 nan 8.250 nan 0.000 0.428 396 T N -0.728 113.685 114.554 -0.235 0.000 2.910 396 T HA 0.334 4.684 4.350 -0.000 0.000 0.287 396 T C -0.168 174.165 174.700 -0.613 0.000 1.050 396 T CA -0.860 60.855 62.100 -0.642 0.000 1.011 396 T CB 0.916 69.344 68.868 -0.732 0.000 1.195 396 T HN 0.292 nan 8.240 nan 0.000 0.540 397 L N 1.019 121.683 121.223 -0.931 0.000 2.968 397 L HA 0.449 4.789 4.340 -0.000 0.000 0.235 397 L C -0.574 176.187 176.870 -0.182 0.000 1.323 397 L CA -0.243 54.357 54.840 -0.400 0.000 1.159 397 L CB -1.408 40.508 42.059 -0.238 0.000 1.523 397 L HN 0.525 nan 8.230 nan 0.000 0.468 398 L N -0.016 121.099 121.223 -0.180 0.000 2.307 398 L HA 0.461 4.800 4.340 -0.000 0.000 0.282 398 L C 1.074 177.909 176.870 -0.059 0.000 1.051 398 L CA -0.525 54.278 54.840 -0.062 0.000 0.804 398 L CB 1.258 43.290 42.059 -0.045 0.000 1.197 398 L HN 0.343 nan 8.230 nan 0.000 0.431 399 G N 2.443 111.223 108.800 -0.034 0.000 2.594 399 G HA2 0.160 4.120 3.960 -0.000 0.000 0.243 399 G HA3 0.160 4.120 3.960 -0.000 0.000 0.243 399 G C -1.450 173.431 174.900 -0.032 0.000 1.229 399 G CA -0.787 44.294 45.100 -0.031 0.000 0.843 399 G HN 0.546 nan 8.290 nan 0.000 0.578 400 P HA -0.057 nan 4.420 nan 0.000 0.223 400 P C 0.730 178.014 177.300 -0.026 0.000 1.144 400 P CA 1.158 64.242 63.100 -0.027 0.000 0.783 400 P CB 0.428 32.117 31.700 -0.019 0.000 0.771 401 E N -0.916 119.269 120.200 -0.025 0.000 2.498 401 E HA 0.091 4.441 4.350 -0.000 0.000 0.203 401 E C 0.290 176.875 176.600 -0.025 0.000 1.013 401 E CA -0.103 56.282 56.400 -0.025 0.000 0.927 401 E CB 0.238 29.923 29.700 -0.025 0.000 1.012 401 E HN 0.433 nan 8.360 nan 0.000 0.482 402 E N 0.601 120.787 120.200 -0.023 0.000 2.283 402 E HA 0.440 4.789 4.350 -0.000 0.000 0.267 402 E C -0.362 176.226 176.600 -0.020 0.000 1.045 402 E CA -0.646 55.744 56.400 -0.018 0.000 0.884 402 E CB 1.435 31.129 29.700 -0.010 0.000 1.106 402 E HN 0.030 nan 8.360 nan 0.000 0.408 403 I N -1.591 118.969 120.570 -0.016 0.000 2.865 403 I HA 0.336 4.506 4.170 -0.000 0.000 0.302 403 I C -1.331 174.781 176.117 -0.009 0.000 1.140 403 I CA -1.294 59.996 61.300 -0.017 0.000 1.021 403 I CB 1.107 39.090 38.000 -0.028 0.000 1.233 403 I HN 0.297 nan 8.210 nan 0.000 0.427 404 L N 4.418 125.640 121.223 -0.002 0.000 2.369 404 L HA 0.340 4.680 4.340 -0.000 0.000 0.279 404 L C 0.437 177.295 176.870 -0.020 0.000 1.108 404 L CA 0.117 54.954 54.840 -0.005 0.000 0.852 404 L CB 0.869 42.936 42.059 0.013 0.000 1.169 404 L HN 0.889 nan 8.230 nan 0.000 0.452 405 L N 4.046 125.251 121.223 -0.031 0.000 2.168 405 L HA 0.330 4.670 4.340 -0.000 0.000 0.203 405 L C 0.582 177.429 176.870 -0.038 0.000 1.078 405 L CA 1.323 56.144 54.840 -0.031 0.000 0.780 405 L CB -0.015 42.024 42.059 -0.034 0.000 0.939 405 L HN 0.859 nan 8.230 nan 0.000 0.451 406 S N -1.815 113.851 115.700 -0.057 0.000 2.567 406 S HA 0.600 5.069 4.470 -0.000 0.000 0.270 406 S C -1.051 173.485 174.600 -0.106 0.000 1.152 406 S CA -0.854 57.306 58.200 -0.067 0.000 0.835 406 S CB 1.065 64.222 63.200 -0.072 0.000 1.115 406 S HN -0.049 nan 8.310 nan 0.000 0.459 407 I N 1.214 121.721 120.570 -0.105 0.000 2.498 407 I HA 0.505 4.675 4.170 -0.000 0.000 0.290 407 I C -0.357 175.687 176.117 -0.122 0.000 1.032 407 I CA -0.160 61.035 61.300 -0.175 0.000 1.073 407 I CB 1.999 39.833 38.000 -0.277 0.000 1.251 407 I HN 0.858 nan 8.210 nan 0.000 0.426 408 E N 6.733 126.837 120.200 -0.160 0.000 2.114 408 E HA 0.463 4.813 4.350 -0.000 0.000 0.266 408 E C -1.035 175.500 176.600 -0.108 0.000 0.896 408 E CA -0.560 55.758 56.400 -0.136 0.000 0.750 408 E CB 0.888 30.504 29.700 -0.140 0.000 1.121 408 E HN 0.497 nan 8.360 nan 0.000 0.413 409 I N 7.945 128.505 120.570 -0.016 0.000 2.347 409 I HA 0.178 4.348 4.170 -0.000 0.000 0.294 409 I C -1.889 174.277 176.117 0.081 0.000 1.090 409 I CA -1.885 59.463 61.300 0.080 0.000 1.314 409 I CB 0.564 38.710 38.000 0.243 0.000 1.423 409 I HN 0.350 nan 8.210 nan 0.000 0.503 410 P HA 0.022 nan 4.420 nan 0.000 0.272 410 P C -0.986 176.170 177.300 -0.239 0.000 1.223 410 P CA 0.016 63.043 63.100 -0.122 0.000 0.784 410 P CB 0.441 32.092 31.700 -0.083 0.000 0.923 411 Y N -0.362 119.869 120.300 -0.114 0.000 2.336 411 Y HA 0.099 4.649 4.550 -0.000 0.000 0.331 411 Y C 1.853 177.586 175.900 -0.278 0.000 1.211 411 Y CA 0.095 58.021 58.100 -0.290 0.000 1.346 411 Y CB 0.517 38.890 38.460 -0.146 0.000 1.271 411 Y HN 0.284 nan 8.280 nan 0.000 0.538 412 S N 2.465 118.066 115.700 -0.165 0.000 2.549 412 S HA 0.228 4.698 4.470 -0.000 0.000 0.283 412 S C 0.202 174.729 174.600 -0.122 0.000 1.320 412 S CA -0.507 57.596 58.200 -0.161 0.000 1.058 412 S CB 0.229 63.308 63.200 -0.201 0.000 0.882 412 S HN 0.578 nan 8.310 nan 0.000 0.498 413 R N 1.412 121.829 120.500 -0.138 0.000 2.603 413 R HA 0.371 4.711 4.340 -0.000 0.000 0.231 413 R C -0.219 175.966 176.300 -0.191 0.000 1.263 413 R CA -0.951 55.069 56.100 -0.132 0.000 1.102 413 R CB 0.232 30.473 30.300 -0.099 0.000 1.527 413 R HN 0.543 nan 8.270 nan 0.000 0.554 414 E N 1.972 122.083 120.200 -0.147 0.000 2.384 414 E HA -0.044 4.306 4.350 -0.000 0.000 0.266 414 E C -0.394 176.095 176.600 -0.186 0.000 1.012 414 E CA 0.679 56.990 56.400 -0.148 0.000 0.901 414 E CB 0.239 29.893 29.700 -0.076 0.000 0.967 414 E HN 0.541 nan 8.360 nan 0.000 0.435 415 D N 1.272 121.525 120.400 -0.245 0.000 3.077 415 D HA -0.212 4.428 4.640 -0.000 0.000 0.212 415 D C -0.008 176.042 176.300 -0.418 0.000 1.125 415 D CA 0.922 54.834 54.000 -0.147 0.000 0.970 415 D CB -0.664 40.170 40.800 0.056 0.000 1.110 415 D HN 0.517 nan 8.370 nan 0.000 0.419 416 E N -0.381 119.376 120.200 -0.739 0.000 2.171 416 E HA 0.555 4.904 4.350 -0.000 0.000 0.271 416 E C -0.978 175.103 176.600 -0.866 0.000 0.916 416 E CA -0.458 55.586 56.400 -0.593 0.000 0.774 416 E CB 1.002 30.523 29.700 -0.298 0.000 1.128 416 E HN -0.080 nan 8.360 nan 0.000 0.403 417 F N 3.455 123.376 119.950 -0.048 0.000 2.565 417 F HA 0.526 5.053 4.527 -0.000 0.000 0.313 417 F C -0.820 175.109 175.800 0.215 0.000 1.091 417 F CA -0.878 57.141 58.000 0.032 0.000 0.915 417 F CB 1.522 40.471 39.000 -0.086 0.000 1.208 417 F HN 0.376 nan 8.300 nan 0.000 0.453 418 F N 1.090 121.193 119.950 0.254 0.000 2.569 418 F HA 0.703 5.229 4.527 -0.000 0.000 0.312 418 F C -0.546 175.309 175.800 0.092 0.000 1.109 418 F CA -0.269 57.817 58.000 0.143 0.000 0.919 418 F CB 1.893 40.890 39.000 -0.004 0.000 1.211 418 F HN 0.373 nan 8.300 nan 0.000 0.446 419 S N 2.668 118.156 115.700 -0.352 0.000 2.569 419 S HA 0.930 5.400 4.470 -0.000 0.000 0.280 419 S C -1.387 172.795 174.600 -0.697 0.000 1.111 419 S CA -0.593 57.381 58.200 -0.377 0.000 0.887 419 S CB 1.875 64.971 63.200 -0.173 0.000 1.095 419 S HN 0.853 nan 8.310 nan 0.000 0.476 420 A N 2.052 124.409 122.820 -0.771 0.000 2.422 420 A HA 0.913 5.232 4.320 -0.000 0.000 0.302 420 A C -1.623 175.315 177.584 -1.076 0.000 1.041 420 A CA -0.490 51.133 52.037 -0.689 0.000 0.708 420 A CB 0.691 19.538 19.000 -0.256 0.000 1.257 420 A HN 0.620 nan 8.150 nan 0.000 0.414 421 F N 0.693 120.356 119.950 -0.479 0.000 2.613 421 F HA 0.698 5.225 4.527 -0.000 0.000 0.314 421 F C 0.143 175.541 175.800 -0.669 0.000 1.075 421 F CA -0.554 56.997 58.000 -0.749 0.000 0.945 421 F CB 2.717 40.801 39.000 -1.526 0.000 1.310 421 F HN 0.662 nan 8.300 nan 0.000 0.467 422 K N 0.583 120.828 120.400 -0.257 0.000 2.523 422 K HA 0.379 4.699 4.320 -0.000 0.000 0.257 422 K C -1.538 175.252 176.600 0.316 0.000 0.932 422 K CA -1.107 55.204 56.287 0.039 0.000 0.812 422 K CB 2.319 34.857 32.500 0.063 0.000 1.326 422 K HN 0.674 nan 8.250 nan 0.000 0.433 423 Q N 1.520 121.563 119.800 0.406 0.000 2.255 423 Q HA 0.120 4.460 4.340 -0.000 0.000 0.280 423 Q C -0.357 175.825 176.000 0.302 0.000 1.068 423 Q CA 0.048 56.072 55.803 0.369 0.000 0.911 423 Q CB 0.728 29.606 28.738 0.233 0.000 1.157 423 Q HN 0.740 nan 8.270 nan 0.000 0.380 424 A N 4.234 127.251 122.820 0.329 0.000 3.074 424 A HA 0.331 4.651 4.320 -0.000 0.000 0.251 424 A C -0.185 177.561 177.584 0.271 0.000 1.695 424 A CA 0.545 52.781 52.037 0.331 0.000 1.343 424 A CB -0.670 18.547 19.000 0.362 0.000 1.078 424 A HN 0.794 nan 8.150 nan 0.000 0.644 425 S N -0.537 115.295 115.700 0.222 0.000 2.715 425 S HA 0.787 5.257 4.470 -0.000 0.000 0.284 425 S C -0.688 173.984 174.600 0.119 0.000 1.216 425 S CA -0.600 57.692 58.200 0.153 0.000 0.970 425 S CB 0.942 64.228 63.200 0.143 0.000 1.273 425 S HN 1.108 nan 8.310 nan 0.000 0.509 426 R N -0.315 120.238 120.500 0.087 0.000 4.498 426 R HA 0.367 4.707 4.340 -0.000 0.000 0.244 426 R C -1.050 175.271 176.300 0.036 0.000 0.975 426 R CA -0.390 55.745 56.100 0.058 0.000 1.233 426 R CB 0.756 31.072 30.300 0.026 0.000 1.221 426 R HN 0.795 nan 8.270 nan 0.000 0.619 427 R N 1.329 121.849 120.500 0.034 0.000 2.612 427 R HA 0.235 4.575 4.340 -0.000 0.000 0.260 427 R C -0.704 175.602 176.300 0.010 0.000 0.943 427 R CA 0.240 56.353 56.100 0.022 0.000 1.036 427 R CB 0.959 31.282 30.300 0.037 0.000 1.520 427 R HN 0.628 nan 8.270 nan 0.000 0.563 428 E N 0.189 120.396 120.200 0.011 0.000 2.336 428 E HA 0.145 4.495 4.350 -0.000 0.000 0.267 428 E C -0.536 176.064 176.600 -0.001 0.000 0.906 428 E CA -0.649 55.753 56.400 0.003 0.000 0.781 428 E CB 1.896 31.601 29.700 0.008 0.000 1.261 428 E HN -0.104 nan 8.360 nan 0.000 0.436 429 D N 1.425 121.822 120.400 -0.004 0.000 2.205 429 D HA -0.196 4.444 4.640 -0.000 0.000 0.190 429 D C 0.704 177.009 176.300 0.008 0.000 1.002 429 D CA 1.909 55.905 54.000 -0.007 0.000 0.848 429 D CB 0.086 40.890 40.800 0.007 0.000 0.975 429 D HN 0.509 nan 8.370 nan 0.000 0.449 430 D N -0.767 119.654 120.400 0.035 0.000 2.837 430 D HA 0.144 4.784 4.640 -0.000 0.000 0.340 430 D C 0.206 176.540 176.300 0.056 0.000 1.451 430 D CA -0.353 53.676 54.000 0.048 0.000 0.798 430 D CB -0.852 39.993 40.800 0.075 0.000 1.169 430 D HN 0.413 nan 8.370 nan 0.000 0.449 431 I N -4.923 115.667 120.570 0.034 0.000 3.074 431 I HA 0.811 4.981 4.170 -0.000 0.000 0.310 431 I C 0.038 176.170 176.117 0.025 0.000 1.153 431 I CA -1.259 60.056 61.300 0.025 0.000 0.993 431 I CB 2.383 40.384 38.000 0.001 0.000 1.237 431 I HN -0.056 nan 8.210 nan 0.000 0.443 432 A N 2.172 125.005 122.820 0.022 0.000 2.667 432 A HA -0.180 4.140 4.320 -0.000 0.000 0.298 432 A C 0.032 177.641 177.584 0.042 0.000 1.483 432 A CA 1.023 53.075 52.037 0.025 0.000 0.738 432 A CB -1.418 17.596 19.000 0.024 0.000 1.067 432 A HN 0.769 nan 8.150 nan 0.000 0.451 433 K N 0.852 121.281 120.400 0.048 0.000 2.656 433 K HA 0.471 4.791 4.320 -0.000 0.000 0.241 433 K C -0.500 176.152 176.600 0.087 0.000 0.967 433 K CA -0.447 55.882 56.287 0.069 0.000 0.946 433 K CB 1.401 33.942 32.500 0.068 0.000 1.164 433 K HN 0.362 nan 8.250 nan 0.000 0.459 434 V N 3.334 123.300 119.914 0.087 0.000 2.485 434 V HA 0.123 4.242 4.120 -0.000 0.000 0.287 434 V C 0.580 176.848 176.094 0.290 0.000 1.022 434 V CA 0.204 62.612 62.300 0.180 0.000 1.067 434 V CB 0.901 32.803 31.823 0.132 0.000 0.967 434 V HN 0.752 nan 8.190 nan 0.000 0.479 435 T N 5.010 119.700 114.554 0.226 0.000 2.916 435 T HA 0.654 5.004 4.350 -0.000 0.000 0.298 435 T C -0.646 174.070 174.700 0.026 0.000 1.031 435 T CA -0.358 61.814 62.100 0.120 0.000 0.993 435 T CB 1.005 69.906 68.868 0.054 0.000 1.045 435 T HN 1.075 nan 8.240 nan 0.000 0.454 436 C N 1.729 120.954 119.300 -0.126 0.000 3.171 436 C HA 1.063 5.523 4.460 -0.000 0.000 0.308 436 C C 0.246 175.048 174.990 -0.312 0.000 1.334 436 C CA -0.635 58.193 59.018 -0.317 0.000 1.473 436 C CB 0.949 28.311 27.740 -0.629 0.000 1.866 436 C HN 1.155 nan 8.230 nan 0.000 0.465 437 G N 1.031 109.619 108.800 -0.353 0.000 2.591 437 G HA2 0.755 4.714 3.960 -0.000 0.000 0.306 437 G HA3 0.755 4.714 3.960 -0.000 0.000 0.306 437 G C -1.347 173.182 174.900 -0.619 0.000 1.334 437 G CA -0.729 44.144 45.100 -0.379 0.000 0.981 437 G HN 0.865 nan 8.290 nan 0.000 0.491 438 M N 1.614 120.519 119.600 -1.158 0.000 2.271 438 M HA 0.461 4.941 4.480 -0.000 0.000 0.285 438 M C -0.605 174.870 176.300 -1.374 0.000 1.059 438 M CA -0.666 53.900 55.300 -1.224 0.000 0.940 438 M CB 3.343 34.955 32.600 -1.647 0.000 1.636 438 M HN 0.532 nan 8.290 nan 0.000 0.460 439 R N 2.060 122.251 120.500 -0.515 0.000 2.621 439 R HA 0.841 5.181 4.340 -0.000 0.000 0.292 439 R C -2.162 174.276 176.300 0.229 0.000 0.969 439 R CA -0.637 55.444 56.100 -0.030 0.000 0.887 439 R CB 2.465 32.862 30.300 0.161 0.000 1.180 439 R HN 0.613 nan 8.270 nan 0.000 0.450 440 V N 6.299 126.340 119.914 0.211 0.000 2.525 440 V HA 0.462 4.581 4.120 -0.000 0.000 0.299 440 V C -1.526 174.359 176.094 -0.348 0.000 1.034 440 V CA -0.853 61.380 62.300 -0.110 0.000 0.863 440 V CB 1.799 33.385 31.823 -0.396 0.000 0.999 440 V HN 0.728 nan 8.190 nan 0.000 0.423 441 L N 7.679 128.712 121.223 -0.317 0.000 2.287 441 L HA 0.678 5.018 4.340 -0.000 0.000 0.287 441 L C -0.818 175.862 176.870 -0.317 0.000 1.022 441 L CA 0.263 54.924 54.840 -0.299 0.000 0.814 441 L CB 1.048 43.033 42.059 -0.124 0.000 1.217 441 L HN 0.563 nan 8.230 nan 0.000 0.420 442 F N 2.289 122.227 119.950 -0.020 0.000 2.380 442 F HA 0.422 4.949 4.527 -0.000 0.000 0.321 442 F C 0.753 176.539 175.800 -0.023 0.000 1.103 442 F CA -0.831 57.157 58.000 -0.019 0.000 1.067 442 F CB 0.589 39.585 39.000 -0.007 0.000 1.265 442 F HN 0.390 nan 8.300 nan 0.000 0.517 443 Q N 1.543 121.458 119.800 0.191 0.000 2.361 443 Q HA 0.117 4.456 4.340 -0.000 0.000 0.276 443 Q C -2.295 173.762 176.000 0.095 0.000 1.022 443 Q CA -1.813 54.046 55.803 0.093 0.000 0.898 443 Q CB -0.005 28.760 28.738 0.045 0.000 1.246 443 Q HN 0.136 nan 8.270 nan 0.000 0.410 444 P HA -0.049 nan 4.420 nan 0.000 0.258 444 P C 0.619 177.949 177.300 0.050 0.000 1.187 444 P CA 1.307 64.436 63.100 0.048 0.000 0.767 444 P CB 0.132 31.849 31.700 0.029 0.000 0.770 445 G N 2.303 111.136 108.800 0.055 0.000 2.212 445 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.266 445 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.266 445 G C 0.458 175.376 174.900 0.029 0.000 0.978 445 G CA 0.503 45.627 45.100 0.041 0.000 0.632 445 G HN 0.795 nan 8.290 nan 0.000 0.537 446 S N -0.996 114.723 115.700 0.032 0.000 2.758 446 S HA 0.785 5.254 4.470 -0.000 0.000 0.292 446 S C 0.877 175.392 174.600 -0.143 0.000 1.131 446 S CA -0.250 57.956 58.200 0.010 0.000 0.997 446 S CB 1.508 64.737 63.200 0.049 0.000 1.111 446 S HN 0.244 nan 8.310 nan 0.000 0.552 447 M N 0.713 120.218 119.600 -0.159 0.000 2.655 447 M HA 0.279 4.759 4.480 -0.000 0.000 0.311 447 M C 0.252 176.378 176.300 -0.290 0.000 1.229 447 M CA -0.005 55.016 55.300 -0.466 0.000 0.972 447 M CB 0.172 32.687 32.600 -0.141 0.000 1.366 447 M HN 0.692 nan 8.290 nan 0.000 0.500 448 Q N 1.741 121.413 119.800 -0.214 0.000 2.290 448 Q HA 0.366 4.706 4.340 -0.000 0.000 0.259 448 Q C -0.776 175.353 176.000 0.216 0.000 0.941 448 Q CA -0.455 55.166 55.803 -0.304 0.000 0.912 448 Q CB 1.844 30.169 28.738 -0.689 0.000 1.244 448 Q HN 0.112 nan 8.270 nan 0.000 0.441 449 V N 5.081 125.174 119.914 0.298 0.000 2.599 449 V HA -0.073 4.046 4.120 -0.000 0.000 0.300 449 V C 1.065 177.231 176.094 0.120 0.000 1.034 449 V CA 0.787 63.264 62.300 0.294 0.000 1.115 449 V CB 0.940 32.950 31.823 0.313 0.000 0.934 449 V HN 0.881 nan 8.190 nan 0.000 0.485 450 K N 3.208 123.648 120.400 0.067 0.000 2.306 450 K HA 0.248 4.568 4.320 -0.000 0.000 0.200 450 K C 0.351 176.971 176.600 0.033 0.000 1.083 450 K CA 0.290 56.601 56.287 0.039 0.000 0.959 450 K CB 0.610 33.127 32.500 0.028 0.000 0.994 450 K HN 0.827 nan 8.250 nan 0.000 0.492 451 E N 0.541 120.748 120.200 0.012 0.000 2.314 451 E HA 0.370 4.720 4.350 -0.000 0.000 0.272 451 E C -1.929 174.702 176.600 0.051 0.000 0.884 451 E CA -0.836 55.585 56.400 0.035 0.000 0.753 451 E CB 2.602 32.319 29.700 0.028 0.000 1.213 451 E HN -0.001 nan 8.360 nan 0.000 0.432 452 L N 1.580 122.867 121.223 0.106 0.000 2.464 452 L HA 0.787 5.126 4.340 -0.000 0.000 0.266 452 L C -1.901 175.060 176.870 0.152 0.000 0.965 452 L CA -0.336 54.611 54.840 0.178 0.000 0.833 452 L CB 1.933 44.148 42.059 0.259 0.000 1.296 452 L HN 0.670 nan 8.230 nan 0.000 0.405 453 A N 5.959 128.869 122.820 0.150 0.000 2.375 453 A HA 0.796 5.115 4.320 -0.000 0.000 0.295 453 A C -1.736 175.886 177.584 0.064 0.000 1.066 453 A CA -0.349 51.752 52.037 0.107 0.000 0.722 453 A CB 0.976 20.036 19.000 0.100 0.000 1.206 453 A HN 0.633 nan 8.150 nan 0.000 0.435 454 L N 2.366 123.642 121.223 0.088 0.000 2.342 454 L HA 0.470 4.810 4.340 -0.000 0.000 0.276 454 L C -0.872 176.049 176.870 0.085 0.000 0.997 454 L CA -0.427 54.447 54.840 0.057 0.000 0.838 454 L CB 1.488 43.674 42.059 0.211 0.000 1.224 454 L HN 0.696 nan 8.230 nan 0.000 0.416 455 C N 2.248 121.502 119.300 -0.076 0.000 2.456 455 C HA 0.724 5.184 4.460 -0.000 0.000 0.325 455 C C -0.569 174.334 174.990 -0.145 0.000 1.217 455 C CA -0.911 58.123 59.018 0.027 0.000 1.687 455 C CB 1.068 28.847 27.740 0.065 0.000 2.270 455 C HN 0.529 nan 8.230 nan 0.000 0.499 456 Y N 0.292 120.623 120.300 0.052 0.000 2.492 456 Y HA 0.623 5.172 4.550 -0.000 0.000 0.346 456 Y C 0.616 176.532 175.900 0.027 0.000 0.997 456 Y CA -0.151 57.979 58.100 0.049 0.000 1.025 456 Y CB 1.811 40.303 38.460 0.054 0.000 1.263 456 Y HN 0.873 nan 8.280 nan 0.000 0.454 457 G N -0.260 108.640 108.800 0.166 0.000 2.491 457 G HA2 0.466 4.426 3.960 -0.000 0.000 0.327 457 G HA3 0.466 4.426 3.960 -0.000 0.000 0.327 457 G C 0.556 175.531 174.900 0.125 0.000 1.189 457 G CA -0.516 44.643 45.100 0.097 0.000 0.956 457 G HN 1.337 nan 8.290 nan 0.000 0.491 458 G N -0.577 108.267 108.800 0.072 0.000 2.147 458 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.244 458 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.244 458 G C 0.770 175.690 174.900 0.033 0.000 1.005 458 G CA 0.860 45.994 45.100 0.056 0.000 0.713 458 G HN 0.521 nan 8.290 nan 0.000 0.515 459 M N -1.331 118.287 119.600 0.030 0.000 2.231 459 M HA 0.592 5.072 4.480 -0.000 0.000 0.347 459 M C 0.755 177.050 176.300 -0.008 0.000 0.901 459 M CA 0.920 56.214 55.300 -0.009 0.000 1.064 459 M CB 0.485 33.063 32.600 -0.037 0.000 1.861 459 M HN 1.172 nan 8.290 nan 0.000 0.638 460 A N 0.754 123.581 122.820 0.012 0.000 2.493 460 A HA 0.517 4.837 4.320 -0.000 0.000 0.300 460 A C -0.919 176.681 177.584 0.026 0.000 1.152 460 A CA -0.296 51.749 52.037 0.014 0.000 0.643 460 A CB 0.120 19.138 19.000 0.029 0.000 1.316 460 A HN 0.249 nan 8.150 nan 0.000 0.469 461 D N -0.161 120.260 120.400 0.035 0.000 2.338 461 D HA 0.194 4.834 4.640 -0.000 0.000 0.239 461 D C 0.525 176.926 176.300 0.168 0.000 1.095 461 D CA 0.490 54.537 54.000 0.077 0.000 0.888 461 D CB -0.166 40.643 40.800 0.015 0.000 0.899 461 D HN 0.682 nan 8.370 nan 0.000 0.525 462 R N -2.524 118.026 120.500 0.083 0.000 2.712 462 R HA 0.408 4.748 4.340 -0.000 0.000 0.272 462 R C -1.239 175.039 176.300 -0.037 0.000 1.032 462 R CA -0.906 55.202 56.100 0.013 0.000 0.874 462 R CB -0.044 30.304 30.300 0.081 0.000 1.256 462 R HN -0.158 nan 8.270 nan 0.000 0.468 463 T N 2.405 116.838 114.554 -0.201 0.000 2.928 463 T HA 0.349 4.699 4.350 -0.000 0.000 0.305 463 T C 0.580 175.327 174.700 0.078 0.000 1.035 463 T CA 0.045 62.078 62.100 -0.111 0.000 1.145 463 T CB -0.183 68.514 68.868 -0.286 0.000 0.963 463 T HN 0.461 nan 8.240 nan 0.000 0.545 464 I N -1.281 119.374 120.570 0.141 0.000 2.994 464 I HA 0.796 4.965 4.170 -0.000 0.000 0.306 464 I C -0.425 175.814 176.117 0.204 0.000 1.195 464 I CA -1.130 60.280 61.300 0.183 0.000 1.001 464 I CB 2.476 40.555 38.000 0.132 0.000 1.244 464 I HN 0.514 nan 8.210 nan 0.000 0.437 465 S N 2.362 118.169 115.700 0.178 0.000 2.501 465 S HA 0.759 5.229 4.470 -0.000 0.000 0.301 465 S C 0.129 174.785 174.600 0.094 0.000 1.096 465 S CA -0.358 57.933 58.200 0.152 0.000 1.063 465 S CB 1.685 64.963 63.200 0.130 0.000 1.042 465 S HN 0.984 nan 8.310 nan 0.000 0.494 466 A N 5.676 128.571 122.820 0.125 0.000 3.077 466 A HA 0.326 4.646 4.320 -0.000 0.000 0.255 466 A C 1.271 178.866 177.584 0.017 0.000 1.728 466 A CA -0.298 51.776 52.037 0.062 0.000 1.383 466 A CB -1.031 18.025 19.000 0.092 0.000 1.097 466 A HN 0.938 nan 8.150 nan 0.000 0.634 467 L N 0.073 121.281 121.223 -0.026 0.000 1.970 467 L HA -0.222 4.118 4.340 -0.000 0.000 0.212 467 L C 2.731 179.582 176.870 -0.031 0.000 1.071 467 L CA 2.032 56.840 54.840 -0.054 0.000 0.751 467 L CB -0.293 41.669 42.059 -0.162 0.000 0.889 467 L HN 0.707 nan 8.230 nan 0.000 0.432 468 K N -0.647 119.731 120.400 -0.037 0.000 2.063 468 K HA -0.191 4.129 4.320 -0.000 0.000 0.208 468 K C 1.972 178.560 176.600 -0.021 0.000 1.048 468 K CA 1.992 58.263 56.287 -0.026 0.000 0.928 468 K CB -0.063 32.420 32.500 -0.028 0.000 0.713 468 K HN 0.266 nan 8.250 nan 0.000 0.442 469 T N 0.481 115.018 114.554 -0.028 0.000 2.643 469 T HA -0.146 4.204 4.350 -0.000 0.000 0.264 469 T C 1.919 176.609 174.700 -0.018 0.000 1.045 469 T CA 2.309 64.386 62.100 -0.039 0.000 1.155 469 T CB -0.575 68.254 68.868 -0.065 0.000 0.863 469 T HN 0.613 nan 8.240 nan 0.000 0.420 470 T N 0.379 114.940 114.554 0.011 0.000 2.788 470 T HA -0.177 4.173 4.350 -0.000 0.000 0.268 470 T C 1.999 176.733 174.700 0.057 0.000 1.044 470 T CA 1.344 63.475 62.100 0.053 0.000 1.139 470 T CB -0.455 68.463 68.868 0.084 0.000 0.867 470 T HN 0.121 nan 8.240 nan 0.000 0.454 471 Q N 1.646 121.468 119.800 0.036 0.000 2.077 471 Q HA -0.046 4.294 4.340 -0.000 0.000 0.206 471 Q C 2.186 178.207 176.000 0.035 0.000 0.989 471 Q CA 1.756 57.580 55.803 0.035 0.000 0.853 471 Q CB -0.469 28.281 28.738 0.019 0.000 0.907 471 Q HN 0.633 nan 8.270 nan 0.000 0.418 472 K N -0.679 119.735 120.400 0.023 0.000 2.574 472 K HA -0.099 4.221 4.320 -0.000 0.000 0.193 472 K C 0.722 177.343 176.600 0.034 0.000 1.035 472 K CA 0.584 56.883 56.287 0.020 0.000 0.982 472 K CB 0.318 32.819 32.500 0.002 0.000 0.795 472 K HN 0.160 nan 8.250 nan 0.000 0.491 473 Q N -0.023 119.809 119.800 0.053 0.000 2.247 473 Q HA 0.168 4.508 4.340 -0.000 0.000 0.211 473 Q C -0.008 176.057 176.000 0.108 0.000 0.861 473 Q CA -0.009 55.844 55.803 0.084 0.000 0.949 473 Q CB 0.535 29.337 28.738 0.106 0.000 1.115 473 Q HN 0.258 nan 8.270 nan 0.000 0.507 474 L N 2.465 123.739 121.223 0.085 0.000 2.559 474 L HA -0.065 4.275 4.340 -0.000 0.000 0.274 474 L C 0.849 177.754 176.870 0.058 0.000 1.205 474 L CA 0.724 55.609 54.840 0.076 0.000 0.907 474 L CB -0.125 41.969 42.059 0.058 0.000 1.153 474 L HN 0.395 nan 8.230 nan 0.000 0.490 475 S N 1.062 116.786 115.700 0.040 0.000 3.561 475 S HA -0.216 4.254 4.470 -0.000 0.000 0.318 475 S C 0.097 174.670 174.600 -0.045 0.000 1.181 475 S CA 1.173 59.353 58.200 -0.032 0.000 0.916 475 S CB -1.371 61.818 63.200 -0.018 0.000 0.966 475 S HN 0.729 nan 8.310 nan 0.000 0.550 476 K N 0.262 120.685 120.400 0.038 0.000 2.107 476 K HA 0.769 5.089 4.320 -0.000 0.000 0.251 476 K C 0.091 176.732 176.600 0.069 0.000 1.012 476 K CA -0.368 55.989 56.287 0.116 0.000 0.920 476 K CB 0.206 32.799 32.500 0.154 0.000 1.033 476 K HN 0.264 nan 8.250 nan 0.000 0.478 477 F N 0.545 120.604 119.950 0.181 0.000 2.397 477 F HA 0.233 4.759 4.527 -0.000 0.000 0.331 477 F C 0.157 176.129 175.800 0.286 0.000 1.090 477 F CA -0.460 57.666 58.000 0.211 0.000 1.065 477 F CB 0.804 39.878 39.000 0.123 0.000 1.184 477 F HN 0.358 nan 8.300 nan 0.000 0.499 478 W N 6.304 127.768 121.300 0.274 0.000 2.585 478 W HA 0.145 4.805 4.660 -0.000 0.000 0.337 478 W C -0.842 175.849 176.519 0.287 0.000 1.226 478 W CA 0.006 57.520 57.345 0.282 0.000 1.463 478 W CB -0.032 29.506 29.460 0.130 0.000 1.458 478 W HN 0.775 nan 8.180 nan 0.000 0.458 479 N N 1.108 119.971 118.700 0.272 0.000 3.179 479 N HA 0.034 4.774 4.740 -0.000 0.000 0.250 479 N C 0.473 176.077 175.510 0.156 0.000 1.507 479 N CA -0.515 52.697 53.050 0.271 0.000 0.883 479 N CB 0.330 38.928 38.487 0.185 0.000 1.435 479 N HN 0.066 nan 8.380 nan 0.000 0.532 480 E N 0.610 120.896 120.200 0.143 0.000 2.113 480 E HA -0.352 3.997 4.350 -0.000 0.000 0.210 480 E C 1.383 177.935 176.600 -0.081 0.000 1.040 480 E CA 2.623 59.032 56.400 0.014 0.000 0.847 480 E CB -0.145 29.581 29.700 0.043 0.000 0.755 480 E HN 0.632 nan 8.360 nan 0.000 0.459 481 K N 0.052 120.433 120.400 -0.031 0.000 2.026 481 K HA -0.124 4.196 4.320 -0.000 0.000 0.208 481 K C 2.298 178.850 176.600 -0.080 0.000 1.048 481 K CA 1.602 57.864 56.287 -0.041 0.000 0.929 481 K CB -0.829 31.673 32.500 0.003 0.000 0.713 481 K HN 0.308 nan 8.250 nan 0.000 0.439 482 L N 0.303 121.478 121.223 -0.081 0.000 2.012 482 L HA -0.145 4.195 4.340 -0.000 0.000 0.210 482 L C 2.221 178.950 176.870 -0.234 0.000 1.073 482 L CA 1.590 56.355 54.840 -0.126 0.000 0.748 482 L CB -0.620 41.363 42.059 -0.126 0.000 0.891 482 L HN 0.373 nan 8.230 nan 0.000 0.431 483 L N -0.430 120.552 121.223 -0.403 0.000 1.990 483 L HA -0.290 4.050 4.340 -0.000 0.000 0.213 483 L C 2.523 179.256 176.870 -0.230 0.000 1.072 483 L CA 1.925 56.508 54.840 -0.429 0.000 0.755 483 L CB -0.877 40.698 42.059 -0.807 0.000 0.889 483 L HN 0.408 nan 8.230 nan 0.000 0.432 484 Q N -0.647 119.034 119.800 -0.198 0.000 2.291 484 Q HA -0.162 4.177 4.340 -0.000 0.000 0.205 484 Q C 1.761 177.682 176.000 -0.131 0.000 0.970 484 Q CA 1.528 57.243 55.803 -0.146 0.000 0.876 484 Q CB -0.180 28.489 28.738 -0.116 0.000 0.935 484 Q HN 0.647 nan 8.270 nan 0.000 0.455 485 D N -0.623 119.697 120.400 -0.133 0.000 2.162 485 D HA -0.065 4.575 4.640 -0.000 0.000 0.205 485 D C 2.073 178.280 176.300 -0.155 0.000 0.964 485 D CA 0.452 54.383 54.000 -0.116 0.000 0.847 485 D CB -0.177 40.575 40.800 -0.080 0.000 0.988 485 D HN -0.041 nan 8.370 nan 0.000 0.480 486 V N 0.847 120.624 119.914 -0.228 0.000 2.282 486 V HA -0.321 3.799 4.120 -0.000 0.000 0.249 486 V C 2.590 178.501 176.094 -0.305 0.000 1.057 486 V CA 1.484 63.571 62.300 -0.355 0.000 1.032 486 V CB -0.608 30.765 31.823 -0.751 0.000 0.645 486 V HN 0.313 nan 8.190 nan 0.000 0.447 487 C N 0.145 119.301 119.300 -0.240 0.000 2.413 487 C HA -0.129 4.330 4.460 -0.000 0.000 0.276 487 C C 3.111 178.020 174.990 -0.135 0.000 1.236 487 C CA 0.828 59.753 59.018 -0.156 0.000 1.735 487 C CB -1.463 26.209 27.740 -0.112 0.000 2.031 487 C HN 0.647 nan 8.230 nan 0.000 0.474 488 A N 0.763 123.509 122.820 -0.124 0.000 1.940 488 A HA 0.036 4.356 4.320 -0.000 0.000 0.219 488 A C 2.369 179.893 177.584 -0.100 0.000 1.176 488 A CA 2.190 54.168 52.037 -0.100 0.000 0.631 488 A CB -1.240 17.709 19.000 -0.086 0.000 0.814 488 A HN 0.577 nan 8.150 nan 0.000 0.446 489 G N -0.081 108.650 108.800 -0.115 0.000 2.433 489 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.216 489 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.216 489 G C 1.563 176.393 174.900 -0.117 0.000 1.186 489 G CA 1.062 46.097 45.100 -0.108 0.000 0.779 489 G HN 0.428 nan 8.290 nan 0.000 0.543 490 L N 0.704 121.839 121.223 -0.146 0.000 2.017 490 L HA -0.078 4.262 4.340 -0.000 0.000 0.208 490 L C 3.442 180.219 176.870 -0.154 0.000 1.073 490 L CA 1.112 55.855 54.840 -0.162 0.000 0.745 490 L CB -0.536 41.416 42.059 -0.179 0.000 0.894 490 L HN 0.322 nan 8.230 nan 0.000 0.432 491 A N -0.503 122.239 122.820 -0.130 0.000 1.933 491 A HA -0.245 4.074 4.320 -0.000 0.000 0.218 491 A C 2.269 179.794 177.584 -0.099 0.000 1.175 491 A CA 1.886 53.855 52.037 -0.114 0.000 0.628 491 A CB -0.407 18.535 19.000 -0.096 0.000 0.814 491 A HN 0.496 nan 8.150 nan 0.000 0.444 492 E N -0.612 119.534 120.200 -0.091 0.000 2.014 492 E HA -0.177 4.173 4.350 -0.000 0.000 0.190 492 E C 2.084 178.639 176.600 -0.074 0.000 0.980 492 E CA 0.949 57.305 56.400 -0.074 0.000 0.807 492 E CB -0.215 29.447 29.700 -0.064 0.000 0.770 492 E HN 0.697 nan 8.360 nan 0.000 0.451 493 E N 0.281 120.433 120.200 -0.080 0.000 2.085 493 E HA -0.161 4.189 4.350 -0.000 0.000 0.194 493 E C 1.596 178.145 176.600 -0.084 0.000 0.994 493 E CA 0.936 57.292 56.400 -0.073 0.000 0.801 493 E CB 0.032 29.691 29.700 -0.070 0.000 0.743 493 E HN 0.281 nan 8.360 nan 0.000 0.453 494 L N 1.681 122.831 121.223 -0.122 0.000 2.728 494 L HA 0.153 4.493 4.340 -0.000 0.000 0.235 494 L C 0.697 177.494 176.870 -0.122 0.000 1.197 494 L CA -0.518 54.234 54.840 -0.146 0.000 0.992 494 L CB 0.044 41.946 42.059 -0.261 0.000 1.263 494 L HN 0.044 nan 8.230 nan 0.000 0.484 495 S N 0.532 116.176 115.700 -0.093 0.000 2.593 495 S HA 0.519 4.988 4.470 -0.000 0.000 0.269 495 S C -0.370 174.192 174.600 -0.064 0.000 1.334 495 S CA -0.439 57.713 58.200 -0.079 0.000 1.015 495 S CB 1.255 64.416 63.200 -0.065 0.000 0.912 495 S HN 0.199 nan 8.310 nan 0.000 0.541 496 L N 2.296 123.485 121.223 -0.058 0.000 2.362 496 L HA 0.493 4.833 4.340 -0.000 0.000 0.271 496 L C 0.433 177.281 176.870 -0.036 0.000 1.002 496 L CA -0.792 54.021 54.840 -0.046 0.000 0.818 496 L CB 2.349 44.380 42.059 -0.048 0.000 1.298 496 L HN 0.973 nan 8.230 nan 0.000 0.420 497 S N 1.116 116.799 115.700 -0.030 0.000 2.592 497 S HA 0.350 4.820 4.470 -0.000 0.000 0.271 497 S C -2.134 172.454 174.600 -0.021 0.000 1.326 497 S CA -1.115 57.071 58.200 -0.024 0.000 1.024 497 S CB 0.811 63.998 63.200 -0.022 0.000 0.921 497 S HN 0.468 nan 8.310 nan 0.000 0.527 498 P HA 0.164 nan 4.420 nan 0.000 0.258 498 P C -0.068 177.224 177.300 -0.013 0.000 1.403 498 P CA 0.347 63.438 63.100 -0.015 0.000 0.826 498 P CB -0.391 31.301 31.700 -0.013 0.000 1.414 499 D N -2.371 118.020 120.400 -0.015 0.000 2.538 499 D HA 0.086 4.726 4.640 -0.000 0.000 0.241 499 D C 0.255 176.544 176.300 -0.019 0.000 1.297 499 D CA -0.379 53.612 54.000 -0.015 0.000 0.804 499 D CB -0.227 40.564 40.800 -0.015 0.000 1.122 499 D HN -0.071 nan 8.370 nan 0.000 0.519 500 A N 2.079 124.887 122.820 -0.020 0.000 2.567 500 A HA 0.332 4.652 4.320 -0.000 0.000 0.240 500 A C -2.180 175.390 177.584 -0.023 0.000 1.053 500 A CA -0.427 51.596 52.037 -0.024 0.000 0.755 500 A CB -0.395 18.590 19.000 -0.025 0.000 0.978 500 A HN 0.057 nan 8.150 nan 0.000 0.507 501 P HA 0.296 nan 4.420 nan 0.000 0.264 501 P C 1.124 178.411 177.300 -0.021 0.000 1.193 501 P CA 1.563 64.643 63.100 -0.033 0.000 0.763 501 P CB 0.719 32.385 31.700 -0.057 0.000 0.810 502 G N 1.732 110.526 108.800 -0.010 0.000 2.313 502 G HA2 0.031 3.990 3.960 -0.000 0.000 0.215 502 G HA3 0.031 3.990 3.960 -0.000 0.000 0.215 502 G C 0.647 175.557 174.900 0.017 0.000 1.023 502 G CA 0.161 45.264 45.100 0.005 0.000 0.626 502 G HN 0.973 nan 8.290 nan 0.000 0.503 503 G N 0.110 108.917 108.800 0.011 0.000 2.552 503 G HA2 -0.009 3.951 3.960 -0.000 0.000 0.265 503 G HA3 -0.009 3.951 3.960 -0.000 0.000 0.265 503 G C 0.811 175.736 174.900 0.042 0.000 1.234 503 G CA 1.033 46.145 45.100 0.020 0.000 0.944 503 G HN 1.789 nan 8.290 nan 0.000 0.568 504 M N -0.850 118.789 119.600 0.065 0.000 2.393 504 M HA -0.217 4.262 4.480 -0.000 0.000 0.201 504 M C 1.514 177.873 176.300 0.099 0.000 0.403 504 M CA 0.669 56.046 55.300 0.128 0.000 0.471 504 M CB -1.360 31.375 32.600 0.224 0.000 1.669 504 M HN 0.535 nan 8.290 nan 0.000 0.864 505 I N 0.139 120.737 120.570 0.046 0.000 2.151 505 I HA -0.278 3.892 4.170 -0.000 0.000 0.243 505 I C 2.333 178.454 176.117 0.008 0.000 1.080 505 I CA 2.570 63.876 61.300 0.011 0.000 1.339 505 I CB -1.083 36.917 38.000 -0.000 0.000 1.039 505 I HN 0.584 nan 8.210 nan 0.000 0.409 506 E N 0.458 120.681 120.200 0.038 0.000 2.028 506 E HA -0.251 4.099 4.350 -0.000 0.000 0.190 506 E C 2.378 179.023 176.600 0.074 0.000 0.984 506 E CA 0.874 57.295 56.400 0.036 0.000 0.800 506 E CB -0.288 29.433 29.700 0.036 0.000 0.758 506 E HN 0.262 nan 8.360 nan 0.000 0.448 507 F N 2.137 122.058 119.950 -0.048 0.000 2.120 507 F HA -0.169 4.358 4.527 -0.000 0.000 0.300 507 F C 2.197 177.952 175.800 -0.074 0.000 1.095 507 F CA 1.631 59.597 58.000 -0.056 0.000 1.249 507 F CB -0.218 38.759 39.000 -0.038 0.000 0.995 507 F HN -0.064 nan 8.300 nan 0.000 0.480 508 R N -0.202 120.177 120.500 -0.202 0.000 2.066 508 R HA -0.116 4.224 4.340 -0.000 0.000 0.232 508 R C 2.371 178.509 176.300 -0.269 0.000 1.131 508 R CA 1.426 57.329 56.100 -0.328 0.000 0.955 508 R CB -0.388 29.806 30.300 -0.177 0.000 0.851 508 R HN 0.219 nan 8.270 nan 0.000 0.432 509 R N -0.179 120.219 120.500 -0.169 0.000 2.112 509 R HA -0.141 4.199 4.340 -0.000 0.000 0.242 509 R C 2.350 178.544 176.300 -0.176 0.000 1.137 509 R CA 2.392 58.398 56.100 -0.157 0.000 0.944 509 R CB -0.647 29.590 30.300 -0.106 0.000 0.857 509 R HN 0.207 nan 8.270 nan 0.000 0.435 510 T N 1.268 115.729 114.554 -0.155 0.000 2.720 510 T HA -0.137 4.213 4.350 -0.000 0.000 0.268 510 T C 1.768 176.322 174.700 -0.243 0.000 1.037 510 T CA 1.259 63.275 62.100 -0.139 0.000 1.144 510 T CB -0.191 68.648 68.868 -0.049 0.000 0.864 510 T HN 0.143 nan 8.240 nan 0.000 0.444 511 L N 1.251 122.217 121.223 -0.429 0.000 2.131 511 L HA -0.131 4.208 4.340 -0.000 0.000 0.210 511 L C 3.090 179.651 176.870 -0.515 0.000 1.092 511 L CA 1.627 56.037 54.840 -0.717 0.000 0.759 511 L CB -1.239 40.223 42.059 -0.995 0.000 0.903 511 L HN 0.497 nan 8.230 nan 0.000 0.435 512 T N -1.714 112.697 114.554 -0.239 0.000 2.708 512 T HA -0.155 4.194 4.350 -0.000 0.000 0.266 512 T C 1.836 176.604 174.700 0.114 0.000 1.037 512 T CA 1.016 63.102 62.100 -0.023 0.000 1.146 512 T CB -0.557 68.118 68.868 -0.321 0.000 0.865 512 T HN 0.217 nan 8.240 nan 0.000 0.435 513 L N 0.951 122.178 121.223 0.007 0.000 2.005 513 L HA -0.035 4.305 4.340 -0.000 0.000 0.207 513 L C 3.194 180.169 176.870 0.176 0.000 1.072 513 L CA 1.474 56.371 54.840 0.095 0.000 0.744 513 L CB -1.226 40.829 42.059 -0.006 0.000 0.895 513 L HN 0.295 nan 8.230 nan 0.000 0.433 514 S N 0.110 115.828 115.700 0.031 0.000 2.365 514 S HA -0.179 4.290 4.470 -0.000 0.000 0.225 514 S C 1.904 176.573 174.600 0.115 0.000 1.039 514 S CA 1.586 59.819 58.200 0.055 0.000 1.033 514 S CB -0.516 62.623 63.200 -0.102 0.000 0.887 514 S HN 0.269 nan 8.310 nan 0.000 0.447 515 F N 0.211 120.129 119.950 -0.053 0.000 2.095 515 F HA -0.186 4.341 4.527 -0.000 0.000 0.298 515 F C 2.239 177.972 175.800 -0.111 0.000 1.104 515 F CA 1.102 58.913 58.000 -0.314 0.000 1.232 515 F CB -0.408 38.524 39.000 -0.113 0.000 0.987 515 F HN 0.185 nan 8.300 nan 0.000 0.475 516 F N 0.579 120.714 119.950 0.308 0.000 2.091 516 F HA -0.327 4.200 4.527 -0.000 0.000 0.299 516 F C 2.203 178.249 175.800 0.410 0.000 1.103 516 F CA 1.436 59.662 58.000 0.376 0.000 1.228 516 F CB -0.940 38.256 39.000 0.327 0.000 0.984 516 F HN -0.031 nan 8.300 nan 0.000 0.477 517 F N 1.580 121.578 119.950 0.080 0.000 2.154 517 F HA -0.210 4.317 4.527 -0.000 0.000 0.301 517 F C 2.188 177.998 175.800 0.017 0.000 1.087 517 F CA 1.956 59.972 58.000 0.028 0.000 1.274 517 F CB -0.760 38.277 39.000 0.062 0.000 1.009 517 F HN -0.040 nan 8.300 nan 0.000 0.485 518 K N -0.891 119.431 120.400 -0.129 0.000 2.026 518 K HA -0.213 4.107 4.320 -0.000 0.000 0.208 518 K C 2.101 178.714 176.600 0.021 0.000 1.048 518 K CA 1.698 57.868 56.287 -0.194 0.000 0.929 518 K CB -0.842 31.475 32.500 -0.305 0.000 0.713 518 K HN 0.266 nan 8.250 nan 0.000 0.439 519 F N 1.492 121.408 119.950 -0.057 0.000 2.043 519 F HA -0.310 4.216 4.527 -0.000 0.000 0.297 519 F C 2.290 178.077 175.800 -0.021 0.000 1.121 519 F CA 1.360 59.373 58.000 0.021 0.000 1.199 519 F CB -0.954 38.042 39.000 -0.006 0.000 0.968 519 F HN 0.049 nan 8.300 nan 0.000 0.478 520 Y N 0.663 120.734 120.300 -0.382 0.000 2.040 520 Y HA -0.301 4.248 4.550 -0.000 0.000 0.275 520 Y C 2.340 178.201 175.900 -0.065 0.000 1.171 520 Y CA 2.427 60.411 58.100 -0.195 0.000 1.123 520 Y CB -0.856 37.395 38.460 -0.349 0.000 0.963 520 Y HN 0.140 nan 8.280 nan 0.000 0.493 521 L N -0.964 120.102 121.223 -0.262 0.000 2.042 521 L HA -0.283 4.056 4.340 -0.000 0.000 0.210 521 L C 2.363 179.076 176.870 -0.261 0.000 1.076 521 L CA 1.997 56.632 54.840 -0.342 0.000 0.749 521 L CB -0.986 40.808 42.059 -0.442 0.000 0.893 521 L HN 0.260 nan 8.230 nan 0.000 0.432 522 T N -0.747 113.697 114.554 -0.184 0.000 2.788 522 T HA -0.136 4.214 4.350 -0.000 0.000 0.268 522 T C 1.987 176.532 174.700 -0.257 0.000 1.044 522 T CA 1.134 63.151 62.100 -0.138 0.000 1.139 522 T CB -0.099 68.776 68.868 0.011 0.000 0.867 522 T HN 0.054 nan 8.240 nan 0.000 0.454 523 V N 1.494 121.191 119.914 -0.362 0.000 2.270 523 V HA -0.096 4.024 4.120 -0.000 0.000 0.245 523 V C 2.516 178.278 176.094 -0.554 0.000 1.043 523 V CA 1.351 63.297 62.300 -0.589 0.000 1.014 523 V CB -0.656 30.671 31.823 -0.826 0.000 0.645 523 V HN 0.444 nan 8.190 nan 0.000 0.447 524 L N -0.051 120.943 121.223 -0.383 0.000 2.051 524 L HA -0.295 4.045 4.340 -0.000 0.000 0.214 524 L C 2.671 179.378 176.870 -0.272 0.000 1.076 524 L CA 2.036 56.694 54.840 -0.303 0.000 0.758 524 L CB -0.635 41.253 42.059 -0.285 0.000 0.890 524 L HN 0.347 nan 8.230 nan 0.000 0.433 525 K N 0.545 120.793 120.400 -0.253 0.000 2.155 525 K HA -0.157 4.163 4.320 -0.000 0.000 0.203 525 K C 1.913 178.382 176.600 -0.217 0.000 1.052 525 K CA 1.159 57.330 56.287 -0.192 0.000 0.948 525 K CB 0.150 32.562 32.500 -0.146 0.000 0.728 525 K HN 0.307 nan 8.250 nan 0.000 0.448 526 K N 0.177 120.374 120.400 -0.338 0.000 2.365 526 K HA 0.045 4.365 4.320 -0.000 0.000 0.197 526 K C 1.944 178.283 176.600 -0.435 0.000 1.042 526 K CA 0.295 56.347 56.287 -0.391 0.000 0.987 526 K CB 0.272 32.416 32.500 -0.593 0.000 0.779 526 K HN 0.104 nan 8.250 nan 0.000 0.484 527 L N -0.124 120.826 121.223 -0.455 0.000 2.189 527 L HA 0.095 4.434 4.340 -0.000 0.000 0.199 527 L C 1.516 178.280 176.870 -0.177 0.000 1.074 527 L CA 0.213 54.865 54.840 -0.312 0.000 0.783 527 L CB -0.344 41.480 42.059 -0.391 0.000 0.955 527 L HN 0.134 nan 8.230 nan 0.000 0.460 528 G N 0.000 108.698 108.800 -0.169 0.000 5.446 528 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 528 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 528 G CA 0.000 45.034 45.100 -0.109 0.000 0.502 528 G HN 0.000 nan 8.290 nan 0.000 0.925