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 1fiq_1_B 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 0.000 177.385 177.300 0.142 0.000 1.155 224 P CA 0.000 63.109 63.100 0.014 0.000 0.800 224 P CB 0.000 31.651 31.700 -0.081 0.000 0.726 225 K N 0.084 120.589 120.400 0.175 0.000 2.095 225 K HA 0.579 4.899 4.320 -0.000 0.000 0.252 225 K C -0.053 176.659 176.600 0.186 0.000 0.977 225 K CA -0.977 55.399 56.287 0.149 0.000 0.900 225 K CB 1.932 34.487 32.500 0.091 0.000 1.060 225 K HN 0.308 nan 8.250 nan 0.000 0.449 226 Q N 2.077 121.936 119.800 0.098 0.000 2.330 226 Q HA 0.085 4.425 4.340 -0.000 0.000 0.279 226 Q C -1.063 174.911 176.000 -0.042 0.000 1.024 226 Q CA 0.011 55.830 55.803 0.027 0.000 0.900 226 Q CB 0.479 29.216 28.738 -0.002 0.000 1.221 226 Q HN 0.543 nan 8.270 nan 0.000 0.396 227 L N 3.707 124.837 121.223 -0.156 0.000 2.333 227 L HA 0.657 4.997 4.340 -0.000 0.000 0.269 227 L C -0.270 176.327 176.870 -0.454 0.000 1.010 227 L CA -0.877 53.767 54.840 -0.326 0.000 0.818 227 L CB 2.032 43.825 42.059 -0.444 0.000 1.306 227 L HN 0.638 nan 8.230 nan 0.000 0.430 228 R N 1.753 121.910 120.500 -0.572 0.000 2.538 228 R HA 0.567 4.907 4.340 -0.000 0.000 0.292 228 R C -2.043 173.961 176.300 -0.494 0.000 1.008 228 R CA -0.410 55.446 56.100 -0.407 0.000 0.896 228 R CB 1.514 31.714 30.300 -0.167 0.000 1.187 228 R HN 0.436 nan 8.270 nan 0.000 0.440 229 F N 2.131 122.133 119.950 0.088 0.000 2.520 229 F HA 0.408 4.935 4.527 -0.000 0.000 0.322 229 F C -0.002 175.830 175.800 0.053 0.000 1.103 229 F CA -0.841 57.177 58.000 0.030 0.000 0.926 229 F CB 2.431 41.393 39.000 -0.064 0.000 1.154 229 F HN 0.310 nan 8.300 nan 0.000 0.453 230 E N 1.607 121.935 120.200 0.213 0.000 2.191 230 E HA 0.544 4.894 4.350 -0.000 0.000 0.263 230 E C -0.195 176.460 176.600 0.092 0.000 0.881 230 E CA -0.641 55.836 56.400 0.128 0.000 0.757 230 E CB 2.314 32.063 29.700 0.081 0.000 1.147 230 E HN 0.804 nan 8.360 nan 0.000 0.414 231 G N 1.408 110.255 108.800 0.079 0.000 3.075 231 G HA2 0.093 4.053 3.960 -0.000 0.000 0.253 231 G HA3 0.093 4.053 3.960 -0.000 0.000 0.253 231 G C 0.507 175.427 174.900 0.033 0.000 1.353 231 G CA -0.351 44.775 45.100 0.043 0.000 1.051 231 G HN 0.595 nan 8.290 nan 0.000 0.553 232 E N -0.569 119.642 120.200 0.018 0.000 2.021 232 E HA -0.163 4.187 4.350 -0.000 0.000 0.200 232 E C 2.246 178.855 176.600 0.016 0.000 1.015 232 E CA 1.427 57.834 56.400 0.012 0.000 0.824 232 E CB 0.017 29.718 29.700 0.002 0.000 0.762 232 E HN 0.447 nan 8.360 nan 0.000 0.454 233 R N -0.874 119.637 120.500 0.019 0.000 2.307 233 R HA 0.226 4.566 4.340 -0.000 0.000 0.200 233 R C -0.183 176.139 176.300 0.037 0.000 0.893 233 R CA -0.129 55.982 56.100 0.019 0.000 1.042 233 R CB 1.455 31.758 30.300 0.004 0.000 1.059 233 R HN -0.011 nan 8.270 nan 0.000 0.530 234 V N 0.733 120.683 119.914 0.061 0.000 2.815 234 V HA 0.377 4.497 4.120 -0.000 0.000 0.314 234 V C -0.139 176.026 176.094 0.119 0.000 1.064 234 V CA -0.700 61.658 62.300 0.096 0.000 0.952 234 V CB 2.234 34.142 31.823 0.142 0.000 1.020 234 V HN -0.003 nan 8.190 nan 0.000 0.439 235 T N 3.105 117.731 114.554 0.120 0.000 2.856 235 T HA 0.472 4.822 4.350 -0.000 0.000 0.283 235 T C -1.328 173.497 174.700 0.209 0.000 1.008 235 T CA -0.283 61.897 62.100 0.133 0.000 0.997 235 T CB 1.423 70.316 68.868 0.043 0.000 0.992 235 T HN 0.687 nan 8.240 nan 0.000 0.454 236 W N 4.473 125.793 121.300 0.034 0.000 2.819 236 W HA 0.689 5.349 4.660 -0.000 0.000 0.337 236 W C -2.257 174.227 176.519 -0.058 0.000 1.077 236 W CA -1.477 55.889 57.345 0.034 0.000 1.226 236 W CB 0.878 30.429 29.460 0.151 0.000 1.419 236 W HN 0.525 nan 8.180 nan 0.000 0.502 237 I N 4.741 125.264 120.570 -0.079 0.000 2.478 237 I HA 0.047 4.217 4.170 -0.000 0.000 0.287 237 I C -0.325 175.682 176.117 -0.183 0.000 1.042 237 I CA -0.816 60.423 61.300 -0.101 0.000 1.067 237 I CB 2.213 40.132 38.000 -0.136 0.000 1.233 237 I HN 0.224 nan 8.210 nan 0.000 0.431 238 Q N 5.307 125.031 119.800 -0.127 0.000 2.490 238 Q HA 0.469 4.809 4.340 -0.000 0.000 0.226 238 Q C -0.250 175.607 176.000 -0.239 0.000 1.132 238 Q CA -0.325 55.328 55.803 -0.250 0.000 0.928 238 Q CB 0.947 29.411 28.738 -0.455 0.000 1.299 238 Q HN 0.711 nan 8.270 nan 0.000 0.528 239 A N 2.461 125.184 122.820 -0.162 0.000 2.491 239 A HA 0.264 4.584 4.320 -0.000 0.000 0.261 239 A C 0.904 178.517 177.584 0.048 0.000 1.101 239 A CA 0.420 52.423 52.037 -0.056 0.000 0.772 239 A CB 0.138 19.107 19.000 -0.051 0.000 1.043 239 A HN 0.861 nan 8.150 nan 0.000 0.501 240 S N 1.470 117.245 115.700 0.125 0.000 2.556 240 S HA 0.256 4.726 4.470 -0.000 0.000 0.216 240 S C 0.457 175.152 174.600 0.158 0.000 0.970 240 S CA 0.511 58.865 58.200 0.256 0.000 0.912 240 S CB -0.011 63.363 63.200 0.290 0.000 0.790 240 S HN 0.685 nan 8.310 nan 0.000 0.504 241 T N 1.681 116.291 114.554 0.093 0.000 2.923 241 T HA 0.397 4.747 4.350 -0.000 0.000 0.311 241 T C 0.252 174.974 174.700 0.037 0.000 1.183 241 T CA -0.665 61.472 62.100 0.061 0.000 1.020 241 T CB 1.709 70.604 68.868 0.045 0.000 1.165 241 T HN 0.031 nan 8.240 nan 0.000 0.482 242 L N 2.137 123.377 121.223 0.029 0.000 2.191 242 L HA 0.001 4.341 4.340 -0.000 0.000 0.212 242 L C 2.022 178.895 176.870 0.005 0.000 1.103 242 L CA 1.788 56.637 54.840 0.014 0.000 0.769 242 L CB -0.526 41.538 42.059 0.010 0.000 0.908 242 L HN 0.418 nan 8.230 nan 0.000 0.438 243 K N 0.170 120.575 120.400 0.007 0.000 2.031 243 K HA -0.100 4.220 4.320 -0.000 0.000 0.205 243 K C 1.902 178.502 176.600 -0.001 0.000 1.049 243 K CA 1.747 58.035 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 0.505 nan 8.250 nan 0.000 0.438 244 E N 1.180 121.383 120.200 0.005 0.000 2.085 244 E HA -0.187 4.163 4.350 -0.000 0.000 0.194 244 E C 2.038 178.634 176.600 -0.008 0.000 0.994 244 E CA 0.924 57.324 56.400 0.001 0.000 0.801 244 E CB -0.322 29.383 29.700 0.008 0.000 0.743 244 E HN 0.071 nan 8.360 nan 0.000 0.453 245 L N 1.303 122.520 121.223 -0.010 0.000 2.017 245 L HA -0.162 4.178 4.340 -0.000 0.000 0.208 245 L C 2.099 178.956 176.870 -0.022 0.000 1.073 245 L CA 1.616 56.443 54.840 -0.022 0.000 0.745 245 L CB -0.480 41.567 42.059 -0.020 0.000 0.894 245 L HN 0.101 nan 8.230 nan 0.000 0.432 246 L N -0.566 120.647 121.223 -0.017 0.000 2.131 246 L HA -0.192 4.148 4.340 -0.000 0.000 0.210 246 L C 2.308 179.165 176.870 -0.022 0.000 1.092 246 L CA 1.212 56.040 54.840 -0.020 0.000 0.759 246 L CB -0.871 41.178 42.059 -0.017 0.000 0.903 246 L HN 0.359 nan 8.230 nan 0.000 0.435 247 D N 0.320 120.708 120.400 -0.019 0.000 2.077 247 D HA -0.136 4.504 4.640 -0.000 0.000 0.196 247 D C 2.400 178.687 176.300 -0.022 0.000 0.986 247 D CA 1.208 55.195 54.000 -0.023 0.000 0.829 247 D CB -0.156 40.635 40.800 -0.016 0.000 0.983 247 D HN 0.256 nan 8.370 nan 0.000 0.453 248 L N 0.539 121.761 121.223 -0.001 0.000 2.079 248 L HA -0.198 4.142 4.340 -0.000 0.000 0.210 248 L C 2.413 179.306 176.870 0.039 0.000 1.081 248 L CA 1.029 55.894 54.840 0.042 0.000 0.752 248 L CB -0.364 41.710 42.059 0.024 0.000 0.896 248 L HN -0.044 nan 8.230 nan 0.000 0.433 249 K N 0.394 120.792 120.400 -0.004 0.000 2.103 249 K HA -0.054 4.266 4.320 -0.000 0.000 0.204 249 K C 2.027 178.612 176.600 -0.025 0.000 1.052 249 K CA 1.306 57.585 56.287 -0.013 0.000 0.945 249 K CB -0.197 32.285 32.500 -0.031 0.000 0.722 249 K HN 0.229 nan 8.250 nan 0.000 0.443 250 A N 0.509 123.304 122.820 -0.041 0.000 1.872 250 A HA -0.158 4.162 4.320 -0.000 0.000 0.214 250 A C 2.021 179.542 177.584 -0.105 0.000 1.187 250 A CA 1.476 53.477 52.037 -0.060 0.000 0.614 250 A CB -0.528 18.440 19.000 -0.054 0.000 0.826 250 A HN 0.462 nan 8.150 nan 0.000 0.442 251 Q N -0.951 118.756 119.800 -0.155 0.000 2.170 251 Q HA -0.090 4.250 4.340 -0.000 0.000 0.203 251 Q C -0.129 175.514 176.000 -0.595 0.000 0.976 251 Q CA 1.022 56.614 55.803 -0.352 0.000 0.858 251 Q CB 0.000 28.514 28.738 -0.374 0.000 0.907 251 Q HN 0.737 nan 8.270 nan 0.000 0.433 252 H N -1.453 117.597 119.070 -0.033 0.000 2.488 252 H HA 0.188 4.744 4.556 -0.000 0.000 0.237 252 H C -2.084 173.218 175.328 -0.042 0.000 1.395 252 H CA -1.902 54.126 56.048 -0.034 0.000 1.491 252 H CB 1.279 31.020 29.762 -0.036 0.000 1.567 252 H HN 0.026 nan 8.280 nan 0.000 0.508 253 P HA -0.243 nan 4.420 nan 0.000 0.215 253 P C 1.889 179.189 177.300 -0.001 0.000 1.163 253 P CA 1.547 64.647 63.100 -0.000 0.000 0.894 253 P CB 0.418 32.110 31.700 -0.014 0.000 0.791 254 E N 0.705 120.917 120.200 0.020 0.000 2.219 254 E HA -0.164 4.186 4.350 -0.000 0.000 0.198 254 E C 0.814 177.401 176.600 -0.022 0.000 0.998 254 E CA 1.070 57.476 56.400 0.010 0.000 0.818 254 E CB -1.561 28.165 29.700 0.044 0.000 0.741 254 E HN 0.130 nan 8.360 nan 0.000 0.477 255 A N 1.474 124.287 122.820 -0.012 0.000 2.615 255 A HA 0.042 4.362 4.320 -0.000 0.000 0.230 255 A C 0.338 177.832 177.584 -0.149 0.000 1.062 255 A CA 0.341 52.337 52.037 -0.068 0.000 0.758 255 A CB 0.232 19.200 19.000 -0.052 0.000 0.995 255 A HN 0.067 nan 8.150 nan 0.000 0.511 256 K N 1.280 121.553 120.400 -0.212 0.000 2.274 256 K HA 0.482 4.802 4.320 -0.000 0.000 0.262 256 K C -0.735 175.698 176.600 -0.278 0.000 0.961 256 K CA -0.223 55.882 56.287 -0.305 0.000 0.833 256 K CB 1.392 33.608 32.500 -0.473 0.000 1.102 256 K HN 0.644 nan 8.250 nan 0.000 0.436 257 L N 2.488 123.569 121.223 -0.237 0.000 2.375 257 L HA 0.449 4.789 4.340 -0.000 0.000 0.271 257 L C -0.160 176.581 176.870 -0.215 0.000 1.107 257 L CA -0.853 53.853 54.840 -0.222 0.000 0.806 257 L CB 1.229 43.201 42.059 -0.145 0.000 1.146 257 L HN 0.134 nan 8.230 nan 0.000 0.447 258 V N 3.421 123.191 119.914 -0.241 0.000 2.668 258 V HA 0.277 4.397 4.120 -0.000 0.000 0.304 258 V C 0.247 176.309 176.094 -0.054 0.000 1.071 258 V CA -0.398 61.815 62.300 -0.145 0.000 0.894 258 V CB 2.097 33.800 31.823 -0.199 0.000 1.008 258 V HN 0.626 nan 8.190 nan 0.000 0.425 259 V N 3.196 123.128 119.914 0.029 0.000 3.240 259 V HA 0.299 4.419 4.120 -0.000 0.000 0.218 259 V C 1.961 178.126 176.094 0.118 0.000 1.190 259 V CA 1.269 63.613 62.300 0.073 0.000 1.280 259 V CB -0.152 31.708 31.823 0.061 0.000 1.244 259 V HN 0.847 nan 8.190 nan 0.000 0.512 260 G N -0.750 108.114 108.800 0.106 0.000 2.796 260 G HA2 -0.013 3.947 3.960 -0.000 0.000 0.210 260 G HA3 -0.013 3.947 3.960 -0.000 0.000 0.210 260 G C 0.760 175.736 174.900 0.126 0.000 1.146 260 G CA 0.763 45.932 45.100 0.115 0.000 0.779 260 G HN 0.585 nan 8.290 nan 0.000 0.535 261 N N -0.023 118.752 118.700 0.126 0.000 2.815 261 N HA -0.247 4.493 4.740 -0.000 0.000 0.247 261 N C 1.425 177.011 175.510 0.126 0.000 1.030 261 N CA 2.023 55.156 53.050 0.139 0.000 0.881 261 N CB -1.762 36.835 38.487 0.183 0.000 1.134 261 N HN 0.387 nan 8.380 nan 0.000 0.582 262 T N -3.875 110.746 114.554 0.112 0.000 3.163 262 T HA 0.052 4.402 4.350 -0.000 0.000 0.260 262 T C 1.199 175.956 174.700 0.095 0.000 1.156 262 T CA 1.387 63.549 62.100 0.103 0.000 1.072 262 T CB 0.211 69.140 68.868 0.102 0.000 0.937 262 T HN 0.421 nan 8.240 nan 0.000 0.528 263 E N 0.279 120.539 120.200 0.100 0.000 2.520 263 E HA 0.231 4.581 4.350 -0.000 0.000 0.201 263 E C 1.781 178.454 176.600 0.121 0.000 0.894 263 E CA -0.175 56.281 56.400 0.093 0.000 1.161 263 E CB -0.405 29.342 29.700 0.078 0.000 1.137 263 E HN 0.259 nan 8.360 nan 0.000 0.510 264 I N 1.714 122.359 120.570 0.125 0.000 2.127 264 I HA -0.101 4.069 4.170 -0.000 0.000 0.241 264 I C 2.372 178.614 176.117 0.208 0.000 1.075 264 I CA 1.891 63.297 61.300 0.177 0.000 1.334 264 I CB -1.679 36.410 38.000 0.149 0.000 1.040 264 I HN 0.359 nan 8.210 nan 0.000 0.405 265 G N 1.185 110.096 108.800 0.184 0.000 2.517 265 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.222 265 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.222 265 G C 1.618 176.650 174.900 0.220 0.000 1.109 265 G CA 0.528 45.738 45.100 0.183 0.000 0.746 265 G HN 0.261 nan 8.290 nan 0.000 0.576 266 I N 0.685 121.391 120.570 0.226 0.000 2.333 266 I HA -0.025 4.145 4.170 -0.000 0.000 0.246 266 I C 2.569 178.872 176.117 0.311 0.000 1.106 266 I CA 0.849 62.327 61.300 0.298 0.000 1.411 266 I CB -1.084 36.992 38.000 0.127 0.000 1.082 266 I HN 0.345 nan 8.210 nan 0.000 0.420 267 E N 0.633 120.969 120.200 0.227 0.000 2.077 267 E HA -0.210 4.140 4.350 -0.000 0.000 0.193 267 E C 2.303 178.994 176.600 0.153 0.000 0.989 267 E CA 1.330 57.854 56.400 0.208 0.000 0.800 267 E CB -0.126 29.733 29.700 0.266 0.000 0.746 267 E HN 0.443 nan 8.360 nan 0.000 0.452 268 M N 0.629 120.316 119.600 0.144 0.000 2.077 268 M HA -0.145 4.335 4.480 -0.000 0.000 0.261 268 M C 2.412 178.721 176.300 0.015 0.000 1.070 268 M CA 1.322 56.649 55.300 0.046 0.000 1.125 268 M CB -0.290 32.354 32.600 0.074 0.000 1.339 268 M HN -0.105 nan 8.290 nan 0.000 0.409 269 K N 0.943 121.367 120.400 0.039 0.000 1.984 269 K HA -0.082 4.238 4.320 -0.000 0.000 0.209 269 K C 1.370 177.818 176.600 -0.255 0.000 1.046 269 K CA 1.948 58.147 56.287 -0.146 0.000 0.934 269 K CB -0.325 32.046 32.500 -0.216 0.000 0.717 269 K HN 0.212 nan 8.250 nan 0.000 0.438 270 F N -0.322 119.642 119.950 0.023 0.000 2.619 270 F HA 0.273 4.800 4.527 -0.000 0.000 0.293 270 F C 1.596 177.407 175.800 0.018 0.000 1.119 270 F CA 0.289 58.301 58.000 0.020 0.000 1.445 270 F CB 0.097 39.113 39.000 0.027 0.000 1.119 270 F HN -0.048 nan 8.300 nan 0.000 0.573 271 K N 0.493 121.007 120.400 0.191 0.000 2.372 271 K HA 0.146 4.466 4.320 -0.000 0.000 0.200 271 K C -0.216 176.406 176.600 0.035 0.000 1.022 271 K CA 0.020 56.375 56.287 0.113 0.000 1.125 271 K CB -0.623 31.949 32.500 0.121 0.000 0.855 271 K HN -0.060 nan 8.250 nan 0.000 0.524 272 N N 2.531 121.233 118.700 0.003 0.000 2.650 272 N HA -0.192 4.548 4.740 -0.000 0.000 0.272 272 N C -1.177 174.273 175.510 -0.100 0.000 1.058 272 N CA 0.823 53.843 53.050 -0.049 0.000 0.765 272 N CB -0.462 38.003 38.487 -0.037 0.000 0.902 272 N HN 0.374 nan 8.380 nan 0.000 0.551 273 Q N 0.577 120.278 119.800 -0.166 0.000 2.333 273 Q HA 0.527 4.867 4.340 -0.000 0.000 0.267 273 Q C -0.239 175.416 176.000 -0.575 0.000 1.012 273 Q CA -0.718 54.851 55.803 -0.390 0.000 0.824 273 Q CB 2.456 30.938 28.738 -0.426 0.000 1.290 273 Q HN 0.372 nan 8.270 nan 0.000 0.449 274 L N 3.324 124.166 121.223 -0.636 0.000 2.319 274 L HA 0.530 4.870 4.340 -0.000 0.000 0.281 274 L C -1.645 174.917 176.870 -0.514 0.000 1.005 274 L CA -0.193 54.369 54.840 -0.463 0.000 0.828 274 L CB 0.600 42.536 42.059 -0.205 0.000 1.227 274 L HN 0.468 nan 8.230 nan 0.000 0.415 275 F N 7.080 127.040 119.950 0.017 0.000 2.443 275 F HA 0.428 4.955 4.527 -0.000 0.000 0.369 275 F C -1.317 174.486 175.800 0.005 0.000 1.090 275 F CA -1.347 56.655 58.000 0.004 0.000 1.129 275 F CB 1.131 40.129 39.000 -0.003 0.000 1.367 275 F HN 0.457 nan 8.300 nan 0.000 0.465 276 P HA -0.169 nan 4.420 nan 0.000 0.221 276 P C 0.310 177.642 177.300 0.053 0.000 1.145 276 P CA 1.061 64.206 63.100 0.075 0.000 0.795 276 P CB 0.363 32.085 31.700 0.038 0.000 0.775 277 M N 0.426 120.050 119.600 0.040 0.000 2.114 277 M HA 0.428 4.908 4.480 -0.000 0.000 0.332 277 M C -1.213 175.045 176.300 -0.070 0.000 1.014 277 M CA -0.635 54.633 55.300 -0.052 0.000 0.956 277 M CB 0.709 33.234 32.600 -0.124 0.000 1.551 277 M HN -0.274 nan 8.290 nan 0.000 0.427 278 I N 6.369 126.861 120.570 -0.131 0.000 2.533 278 I HA 0.484 4.654 4.170 -0.000 0.000 0.290 278 I C -1.181 174.625 176.117 -0.518 0.000 1.056 278 I CA -0.611 60.506 61.300 -0.305 0.000 1.057 278 I CB 1.996 39.809 38.000 -0.312 0.000 1.240 278 I HN 0.652 nan 8.210 nan 0.000 0.423 279 I N 5.333 125.594 120.570 -0.516 0.000 2.465 279 I HA 0.364 4.534 4.170 -0.000 0.000 0.291 279 I C -0.610 175.177 176.117 -0.550 0.000 1.014 279 I CA -0.624 60.383 61.300 -0.487 0.000 1.093 279 I CB 2.101 39.943 38.000 -0.263 0.000 1.267 279 I HN 0.519 nan 8.210 nan 0.000 0.431 280 C N 8.746 127.715 119.300 -0.552 0.000 2.293 280 C HA 0.531 4.991 4.460 -0.000 0.000 0.323 280 C C -1.491 173.386 174.990 -0.189 0.000 1.240 280 C CA -1.523 57.285 59.018 -0.351 0.000 1.497 280 C CB 0.936 28.549 27.740 -0.212 0.000 2.171 280 C HN 0.659 nan 8.230 nan 0.000 0.465 281 P HA 0.109 nan 4.420 nan 0.000 0.257 281 P C 1.250 178.594 177.300 0.073 0.000 1.241 281 P CA 0.695 63.783 63.100 -0.020 0.000 0.816 281 P CB 0.148 31.836 31.700 -0.020 0.000 1.150 282 A N -0.261 122.612 122.820 0.088 0.000 2.117 282 A HA -0.181 4.139 4.320 -0.000 0.000 0.224 282 A C 1.712 179.519 177.584 0.372 0.000 1.167 282 A CA 1.452 53.608 52.037 0.199 0.000 0.664 282 A CB -1.676 17.455 19.000 0.218 0.000 0.811 282 A HN 0.223 nan 8.150 nan 0.000 0.470 283 W N -0.479 120.854 121.300 0.055 0.000 2.640 283 W HA 0.297 4.957 4.660 0.000 0.000 0.268 283 W C 0.626 177.162 176.519 0.029 0.000 1.263 283 W CA -0.818 56.556 57.345 0.047 0.000 1.344 283 W CB -0.606 28.887 29.460 0.055 0.000 1.093 283 W HN 0.096 nan 8.180 nan 0.000 0.603 284 I N 3.306 124.024 120.570 0.246 0.000 2.664 284 I HA -0.029 4.141 4.170 -0.000 0.000 0.284 284 I C -1.822 174.347 176.117 0.087 0.000 1.154 284 I CA -1.365 60.016 61.300 0.136 0.000 1.402 284 I CB -0.069 37.985 38.000 0.089 0.000 1.395 284 I HN -0.484 nan 8.210 nan 0.000 0.545 285 P HA 0.113 nan 4.420 nan 0.000 0.269 285 P C -0.931 176.383 177.300 0.023 0.000 1.215 285 P CA 0.066 63.183 63.100 0.030 0.000 0.780 285 P CB 0.450 32.158 31.700 0.014 0.000 0.898 286 E N 0.244 120.450 120.200 0.009 0.000 8.364 286 E HA -0.173 4.177 4.350 -0.000 0.000 0.471 286 E C 0.016 176.626 176.600 0.017 0.000 1.001 286 E CA 0.034 56.434 56.400 0.001 0.000 1.790 286 E CB -1.225 28.474 29.700 -0.001 0.000 0.993 286 E HN 0.415 nan 8.360 nan 0.000 0.262 287 L N -0.652 120.580 121.223 0.014 0.000 5.174 287 L HA -0.340 4.000 4.340 -0.000 0.000 0.420 287 L C 0.805 177.703 176.870 0.045 0.000 0.973 287 L CA 1.489 56.346 54.840 0.029 0.000 1.381 287 L CB -0.823 41.257 42.059 0.034 0.000 1.819 287 L HN 0.726 nan 8.230 nan 0.000 0.645 288 N N -1.321 117.402 118.700 0.039 0.000 2.036 288 N HA 0.293 5.033 4.740 -0.000 0.000 0.228 288 N C 0.295 175.819 175.510 0.022 0.000 1.368 288 N CA 0.678 53.757 53.050 0.048 0.000 0.846 288 N CB 0.821 39.341 38.487 0.056 0.000 1.145 288 N HN 0.271 nan 8.380 nan 0.000 0.502 289 A N 1.136 123.951 122.820 -0.008 0.000 2.363 289 A HA 0.584 4.904 4.320 -0.000 0.000 0.270 289 A C 0.117 177.628 177.584 -0.121 0.000 1.121 289 A CA -0.130 51.873 52.037 -0.056 0.000 0.800 289 A CB 0.667 19.630 19.000 -0.062 0.000 1.052 289 A HN -0.072 nan 8.150 nan 0.000 0.493 290 V N 3.380 123.176 119.914 -0.197 0.000 2.350 290 V HA 0.339 4.459 4.120 -0.000 0.000 0.285 290 V C -0.201 175.588 176.094 -0.510 0.000 1.014 290 V CA -0.366 61.684 62.300 -0.417 0.000 0.831 290 V CB 0.830 32.407 31.823 -0.411 0.000 1.000 290 V HN 0.999 nan 8.190 nan 0.000 0.433 291 E N 3.216 123.082 120.200 -0.556 0.000 2.195 291 E HA 0.518 4.868 4.350 -0.000 0.000 0.271 291 E C -1.008 175.236 176.600 -0.593 0.000 0.923 291 E CA -0.830 55.286 56.400 -0.474 0.000 0.790 291 E CB 1.667 31.211 29.700 -0.261 0.000 1.155 291 E HN 0.639 nan 8.360 nan 0.000 0.402 292 H N 1.668 120.647 119.070 -0.151 0.000 2.700 292 H HA 0.313 4.869 4.556 0.000 0.000 0.269 292 H C 0.060 175.358 175.328 -0.049 0.000 1.222 292 H CA -0.409 55.576 56.048 -0.104 0.000 1.254 292 H CB 0.822 30.562 29.762 -0.036 0.000 1.413 292 H HN 0.634 nan 8.280 nan 0.000 0.507 293 G N 2.190 110.984 108.800 -0.010 0.000 2.511 293 G HA2 0.207 4.167 3.960 -0.000 0.000 0.316 293 G HA3 0.207 4.167 3.960 -0.000 0.000 0.316 293 G C -1.685 173.272 174.900 0.095 0.000 1.210 293 G CA -1.543 43.565 45.100 0.013 0.000 0.969 293 G HN 0.249 nan 8.290 nan 0.000 0.492 294 P HA 0.137 nan 4.420 nan 0.000 0.256 294 P C 0.045 177.448 177.300 0.172 0.000 1.335 294 P CA 0.562 63.762 63.100 0.167 0.000 0.808 294 P CB 0.694 32.447 31.700 0.089 0.000 1.305 295 E N -0.957 119.287 120.200 0.074 0.000 2.505 295 E HA 0.298 4.648 4.350 -0.000 0.000 0.212 295 E C 1.140 177.625 176.600 -0.191 0.000 0.825 295 E CA 0.503 56.911 56.400 0.013 0.000 1.333 295 E CB 1.399 31.079 29.700 -0.033 0.000 1.319 295 E HN 0.285 nan 8.360 nan 0.000 0.658 296 G N 0.641 109.117 108.800 -0.540 0.000 2.333 296 G HA2 0.296 4.256 3.960 -0.000 0.000 0.288 296 G HA3 0.296 4.256 3.960 -0.000 0.000 0.288 296 G C -1.590 172.968 174.900 -0.570 0.000 1.286 296 G CA -0.917 43.646 45.100 -0.894 0.000 0.865 296 G HN -0.041 nan 8.290 nan 0.000 0.506 297 I N 1.093 121.474 120.570 -0.315 0.000 2.377 297 I HA 0.542 4.712 4.170 -0.000 0.000 0.293 297 I C 0.263 176.150 176.117 -0.384 0.000 0.987 297 I CA -0.681 60.407 61.300 -0.353 0.000 1.185 297 I CB 1.879 39.654 38.000 -0.375 0.000 1.341 297 I HN 0.387 nan 8.210 nan 0.000 0.455 298 S N 5.769 121.173 115.700 -0.493 0.000 2.475 298 S HA 0.707 5.177 4.470 -0.000 0.000 0.298 298 S C -0.927 173.356 174.600 -0.528 0.000 1.119 298 S CA -0.372 57.615 58.200 -0.356 0.000 1.085 298 S CB 0.440 63.496 63.200 -0.239 0.000 1.028 298 S HN 0.311 nan 8.310 nan 0.000 0.489 299 F N 1.674 121.530 119.950 -0.157 0.000 2.532 299 F HA 0.564 5.091 4.527 -0.000 0.000 0.321 299 F C 1.049 176.789 175.800 -0.100 0.000 1.089 299 F CA -0.840 57.084 58.000 -0.127 0.000 0.926 299 F CB 1.432 40.366 39.000 -0.111 0.000 1.168 299 F HN 0.673 nan 8.300 nan 0.000 0.459 300 G N 0.468 109.332 108.800 0.107 0.000 2.441 300 G HA2 0.366 4.326 3.960 -0.000 0.000 0.243 300 G HA3 0.366 4.326 3.960 -0.000 0.000 0.243 300 G C 0.773 175.713 174.900 0.067 0.000 1.281 300 G CA -0.020 45.112 45.100 0.054 0.000 0.854 300 G HN 0.987 nan 8.290 nan 0.000 0.560 301 A N 1.971 124.812 122.820 0.035 0.000 2.131 301 A HA 0.144 4.464 4.320 -0.000 0.000 0.220 301 A C 2.463 180.072 177.584 0.040 0.000 1.158 301 A CA 2.134 54.189 52.037 0.030 0.000 0.665 301 A CB -0.169 18.843 19.000 0.020 0.000 0.795 301 A HN 1.256 nan 8.150 nan 0.000 0.460 302 A N -1.540 121.309 122.820 0.048 0.000 2.218 302 A HA 0.253 4.573 4.320 -0.000 0.000 0.209 302 A C 0.972 178.592 177.584 0.060 0.000 1.168 302 A CA 0.098 52.168 52.037 0.055 0.000 0.804 302 A CB -0.813 18.225 19.000 0.064 0.000 0.834 302 A HN 0.464 nan 8.150 nan 0.000 0.482 303 C N 1.246 120.583 119.300 0.061 0.000 2.634 303 C HA 0.387 4.847 4.460 -0.000 0.000 0.417 303 C C 1.365 176.366 174.990 0.018 0.000 1.334 303 C CA -0.356 58.697 59.018 0.058 0.000 1.829 303 C CB -0.825 26.975 27.740 0.100 0.000 2.665 303 C HN 0.643 nan 8.230 nan 0.000 0.614 304 A N 4.110 126.941 122.820 0.019 0.000 2.401 304 A HA 0.381 4.701 4.320 -0.000 0.000 0.259 304 A C 1.117 178.665 177.584 -0.060 0.000 1.103 304 A CA -0.412 51.625 52.037 0.000 0.000 0.789 304 A CB 0.117 19.129 19.000 0.020 0.000 1.035 304 A HN 0.961 nan 8.150 nan 0.000 0.491 305 L N 2.337 123.509 121.223 -0.085 0.000 2.129 305 L HA -0.256 4.084 4.340 -0.000 0.000 0.212 305 L C 2.732 179.500 176.870 -0.170 0.000 1.087 305 L CA 1.930 56.665 54.840 -0.174 0.000 0.757 305 L CB -0.628 41.285 42.059 -0.244 0.000 0.896 305 L HN 0.957 nan 8.230 nan 0.000 0.434 306 S N -1.617 114.023 115.700 -0.101 0.000 2.423 306 S HA -0.120 4.350 4.470 -0.000 0.000 0.231 306 S C 2.036 176.603 174.600 -0.055 0.000 1.014 306 S CA 1.164 59.322 58.200 -0.070 0.000 0.965 306 S CB -0.185 62.999 63.200 -0.027 0.000 0.785 306 S HN 0.338 nan 8.310 nan 0.000 0.495 307 S N 1.671 117.342 115.700 -0.048 0.000 2.345 307 S HA 0.006 4.476 4.470 -0.000 0.000 0.219 307 S C 2.028 176.606 174.600 -0.038 0.000 1.031 307 S CA 1.138 59.337 58.200 -0.002 0.000 0.984 307 S CB -0.654 62.570 63.200 0.039 0.000 0.874 307 S HN 0.415 nan 8.310 nan 0.000 0.451 308 V N 2.017 121.788 119.914 -0.240 0.000 2.324 308 V HA -0.244 3.876 4.120 -0.000 0.000 0.250 308 V C 2.469 178.410 176.094 -0.256 0.000 1.060 308 V CA 2.092 64.058 62.300 -0.556 0.000 1.042 308 V CB -0.664 30.742 31.823 -0.695 0.000 0.650 308 V HN 0.508 nan 8.190 nan 0.000 0.450 309 E N 0.124 120.217 120.200 -0.179 0.000 2.051 309 E HA -0.279 4.071 4.350 -0.000 0.000 0.192 309 E C 2.339 178.909 176.600 -0.049 0.000 0.991 309 E CA 1.719 58.052 56.400 -0.112 0.000 0.799 309 E CB -0.124 29.512 29.700 -0.106 0.000 0.748 309 E HN 0.565 nan 8.360 nan 0.000 0.449 310 K N -0.286 120.101 120.400 -0.022 0.000 1.978 310 K HA -0.160 4.160 4.320 -0.000 0.000 0.214 310 K C 2.130 178.752 176.600 0.037 0.000 1.049 310 K CA 2.120 58.414 56.287 0.013 0.000 0.939 310 K CB -0.334 32.182 32.500 0.026 0.000 0.721 310 K HN 0.076 nan 8.250 nan 0.000 0.441 311 T N 1.508 116.116 114.554 0.090 0.000 2.822 311 T HA -0.144 4.206 4.350 -0.000 0.000 0.270 311 T C 1.539 176.274 174.700 0.058 0.000 1.064 311 T CA 1.104 63.286 62.100 0.136 0.000 1.131 311 T CB -0.061 68.999 68.868 0.318 0.000 0.858 311 T HN 0.091 nan 8.240 nan 0.000 0.483 312 L N -0.014 121.210 121.223 0.001 0.000 2.270 312 L HA 0.274 4.614 4.340 -0.000 0.000 0.210 312 L C 2.088 178.944 176.870 -0.023 0.000 1.104 312 L CA 0.997 55.774 54.840 -0.105 0.000 0.804 312 L CB -0.569 41.412 42.059 -0.130 0.000 0.937 312 L HN 0.274 nan 8.230 nan 0.000 0.450 313 L N -1.084 120.139 121.223 0.001 0.000 2.093 313 L HA -0.167 4.173 4.340 -0.000 0.000 0.208 313 L C 2.329 179.215 176.870 0.025 0.000 1.085 313 L CA 1.004 55.855 54.840 0.019 0.000 0.755 313 L CB -0.359 41.709 42.059 0.014 0.000 0.904 313 L HN 0.327 nan 8.230 nan 0.000 0.435 314 E N 0.431 120.643 120.200 0.020 0.000 2.015 314 E HA -0.209 4.141 4.350 -0.000 0.000 0.191 314 E C 2.346 178.960 176.600 0.024 0.000 0.991 314 E CA 1.127 57.537 56.400 0.017 0.000 0.802 314 E CB -0.256 29.450 29.700 0.011 0.000 0.759 314 E HN 0.461 nan 8.360 nan 0.000 0.447 315 A N 1.450 124.287 122.820 0.028 0.000 1.884 315 A HA -0.231 4.089 4.320 -0.000 0.000 0.219 315 A C 2.598 180.259 177.584 0.129 0.000 1.197 315 A CA 1.877 53.964 52.037 0.083 0.000 0.637 315 A CB -1.143 17.903 19.000 0.076 0.000 0.827 315 A HN 0.148 nan 8.150 nan 0.000 0.450 316 V N -0.459 119.538 119.914 0.137 0.000 2.380 316 V HA -0.295 3.825 4.120 -0.000 0.000 0.251 316 V C 2.950 179.089 176.094 0.075 0.000 1.063 316 V CA 2.205 64.585 62.300 0.134 0.000 1.055 316 V CB -1.063 30.829 31.823 0.115 0.000 0.657 316 V HN 0.677 nan 8.190 nan 0.000 0.455 317 A N -0.970 121.881 122.820 0.051 0.000 2.016 317 A HA -0.075 4.245 4.320 -0.000 0.000 0.217 317 A C 2.170 179.766 177.584 0.019 0.000 1.162 317 A CA 1.382 53.437 52.037 0.029 0.000 0.662 317 A CB -0.183 18.830 19.000 0.021 0.000 0.812 317 A HN 0.489 nan 8.150 nan 0.000 0.450 318 K N -0.591 119.820 120.400 0.020 0.000 2.214 318 K HA 0.354 4.674 4.320 -0.000 0.000 0.201 318 K C 0.601 177.201 176.600 -0.001 0.000 1.049 318 K CA 0.211 56.499 56.287 0.003 0.000 0.978 318 K CB -0.248 32.245 32.500 -0.011 0.000 0.842 318 K HN 0.386 nan 8.250 nan 0.000 0.474 319 L N 1.987 123.219 121.223 0.016 0.000 2.475 319 L HA 0.233 4.573 4.340 -0.000 0.000 0.253 319 L C -2.000 174.864 176.870 -0.011 0.000 1.198 319 L CA -2.062 52.773 54.840 -0.008 0.000 0.814 319 L CB -0.049 42.016 42.059 0.009 0.000 1.134 319 L HN -0.081 nan 8.230 nan 0.000 0.478 320 P HA 0.108 nan 4.420 nan 0.000 0.275 320 P C 0.398 177.687 177.300 -0.018 0.000 1.227 320 P CA -0.201 62.879 63.100 -0.033 0.000 0.781 320 P CB 0.765 32.432 31.700 -0.054 0.000 0.906 321 T N 0.838 115.391 114.554 -0.003 0.000 2.737 321 T HA -0.222 4.128 4.350 -0.000 0.000 0.269 321 T C 1.620 176.329 174.700 0.014 0.000 1.040 321 T CA 1.552 63.659 62.100 0.011 0.000 1.142 321 T CB -0.366 68.504 68.868 0.004 0.000 0.861 321 T HN 0.449 nan 8.240 nan 0.000 0.456 322 Q N 0.771 120.575 119.800 0.007 0.000 2.364 322 Q HA 0.056 4.396 4.340 -0.000 0.000 0.207 322 Q C 1.979 177.964 176.000 -0.025 0.000 0.970 322 Q CA 1.369 57.186 55.803 0.023 0.000 0.888 322 Q CB -0.077 28.674 28.738 0.021 0.000 0.951 322 Q HN 0.380 nan 8.270 nan 0.000 0.469 323 K N -1.240 119.116 120.400 -0.073 0.000 2.284 323 K HA 0.047 4.367 4.320 -0.000 0.000 0.198 323 K C 0.820 177.311 176.600 -0.183 0.000 1.048 323 K CA 1.164 57.359 56.287 -0.153 0.000 0.987 323 K CB 0.534 32.873 32.500 -0.268 0.000 0.800 323 K HN 0.295 nan 8.250 nan 0.000 0.486 324 T N -1.045 113.459 114.554 -0.083 0.000 3.273 324 T HA 0.180 4.530 4.350 -0.000 0.000 0.254 324 T C 0.900 175.570 174.700 -0.050 0.000 1.002 324 T CA -0.288 61.784 62.100 -0.047 0.000 0.913 324 T CB 0.324 69.320 68.868 0.213 0.000 1.056 324 T HN -0.036 nan 8.240 nan 0.000 0.576 325 E N 1.456 121.603 120.200 -0.088 0.000 2.007 325 E HA -0.078 4.272 4.350 -0.000 0.000 0.194 325 E C 2.356 178.946 176.600 -0.017 0.000 0.999 325 E CA 1.061 57.478 56.400 0.029 0.000 0.811 325 E CB -0.514 29.256 29.700 0.117 0.000 0.762 325 E HN 0.437 nan 8.360 nan 0.000 0.450 326 V N 1.711 121.466 119.914 -0.264 0.000 2.324 326 V HA -0.265 3.855 4.120 -0.000 0.000 0.250 326 V C 2.331 178.352 176.094 -0.122 0.000 1.060 326 V CA 1.747 63.724 62.300 -0.539 0.000 1.042 326 V CB -0.750 30.705 31.823 -0.614 0.000 0.650 326 V HN 0.095 nan 8.190 nan 0.000 0.450 327 F N 0.601 120.524 119.950 -0.046 0.000 2.120 327 F HA -0.182 4.345 4.527 -0.000 0.000 0.300 327 F C 2.567 178.376 175.800 0.014 0.000 1.095 327 F CA 1.758 59.767 58.000 0.016 0.000 1.249 327 F CB -1.180 37.865 39.000 0.075 0.000 0.995 327 F HN 0.058 nan 8.300 nan 0.000 0.480 328 R N 0.335 120.968 120.500 0.222 0.000 2.083 328 R HA -0.111 4.229 4.340 -0.000 0.000 0.237 328 R C 2.578 178.937 176.300 0.098 0.000 1.137 328 R CA 1.558 57.738 56.100 0.134 0.000 0.951 328 R CB -1.273 29.091 30.300 0.108 0.000 0.851 328 R HN 0.339 nan 8.270 nan 0.000 0.434 329 G N -0.968 107.924 108.800 0.153 0.000 2.442 329 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.219 329 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.219 329 G C 1.394 176.339 174.900 0.074 0.000 1.141 329 G CA 0.970 46.178 45.100 0.180 0.000 0.763 329 G HN 0.254 nan 8.290 nan 0.000 0.554 330 V N 0.660 120.611 119.914 0.061 0.000 2.427 330 V HA -0.029 4.091 4.120 -0.000 0.000 0.248 330 V C 2.832 178.907 176.094 -0.031 0.000 1.051 330 V CA 1.151 63.449 62.300 -0.003 0.000 1.048 330 V CB -0.192 31.659 31.823 0.047 0.000 0.666 330 V HN 0.351 nan 8.190 nan 0.000 0.456 331 L N -0.640 120.585 121.223 0.002 0.000 2.217 331 L HA -0.077 4.263 4.340 -0.000 0.000 0.211 331 L C 2.623 179.478 176.870 -0.025 0.000 1.107 331 L CA 0.931 55.761 54.840 -0.017 0.000 0.783 331 L CB -0.454 41.613 42.059 0.013 0.000 0.919 331 L HN 0.310 nan 8.230 nan 0.000 0.442 332 E N -0.021 120.156 120.200 -0.039 0.000 2.072 332 E HA -0.171 4.179 4.350 -0.000 0.000 0.191 332 E C 2.237 178.801 176.600 -0.061 0.000 0.985 332 E CA 0.909 57.259 56.400 -0.084 0.000 0.801 332 E CB -0.043 29.562 29.700 -0.157 0.000 0.750 332 E HN 0.459 nan 8.360 nan 0.000 0.452 333 Q N 0.155 119.931 119.800 -0.039 0.000 2.167 333 Q HA -0.013 4.327 4.340 -0.000 0.000 0.202 333 Q C 2.356 178.448 176.000 0.154 0.000 0.970 333 Q CA 0.602 56.428 55.803 0.038 0.000 0.855 333 Q CB -0.129 28.613 28.738 0.007 0.000 0.911 333 Q HN 0.336 nan 8.270 nan 0.000 0.438 334 L N 0.007 121.230 121.223 -0.001 0.000 2.552 334 L HA -0.033 4.307 4.340 -0.000 0.000 0.227 334 L C 2.342 179.254 176.870 0.071 0.000 1.146 334 L CA 0.246 55.010 54.840 -0.127 0.000 0.858 334 L CB -0.199 41.707 42.059 -0.254 0.000 0.969 334 L HN 0.112 nan 8.230 nan 0.000 0.451 335 R N 0.105 120.689 120.500 0.141 0.000 2.104 335 R HA -0.112 4.228 4.340 -0.000 0.000 0.219 335 R C 0.469 177.026 176.300 0.428 0.000 1.150 335 R CA 1.165 57.406 56.100 0.235 0.000 0.900 335 R CB -0.411 29.998 30.300 0.183 0.000 0.804 335 R HN 0.219 nan 8.270 nan 0.000 0.448 336 W N 1.292 122.658 121.300 0.109 0.000 1.435 336 W HA 0.179 4.839 4.660 -0.000 0.000 0.471 336 W C -0.667 175.941 176.519 0.148 0.000 0.590 336 W CA -0.473 56.935 57.345 0.105 0.000 2.419 336 W CB -1.132 28.373 29.460 0.075 0.000 1.251 336 W HN 0.041 nan 8.180 nan 0.000 0.338 337 F N 0.858 120.916 119.950 0.180 0.000 2.493 337 F HA 0.630 5.157 4.527 -0.000 0.000 0.329 337 F C 1.141 176.978 175.800 0.061 0.000 1.126 337 F CA -0.432 57.628 58.000 0.100 0.000 0.937 337 F CB 1.014 40.057 39.000 0.071 0.000 1.146 337 F HN 0.160 nan 8.300 nan 0.000 0.442 338 A N 3.719 126.600 122.820 0.100 0.000 5.326 338 A HA 0.026 4.346 4.320 -0.000 0.000 0.379 338 A C 0.697 178.362 177.584 0.135 0.000 1.574 338 A CA 1.555 53.659 52.037 0.112 0.000 0.834 338 A CB -1.858 17.263 19.000 0.203 0.000 1.524 338 A HN 1.785 nan 8.150 nan 0.000 0.448 339 G N -4.096 104.792 108.800 0.147 0.000 2.687 339 G HA2 0.516 4.476 3.960 -0.000 0.000 0.291 339 G HA3 0.516 4.476 3.960 -0.000 0.000 0.291 339 G C 0.151 175.108 174.900 0.095 0.000 1.420 339 G CA 0.424 45.582 45.100 0.096 0.000 0.796 339 G HN 0.542 nan 8.290 nan 0.000 0.485 340 K N -0.355 120.083 120.400 0.063 0.000 2.074 340 K HA -0.146 4.174 4.320 -0.000 0.000 0.209 340 K C 2.553 179.185 176.600 0.054 0.000 1.048 340 K CA 1.684 58.001 56.287 0.050 0.000 0.926 340 K CB -0.312 32.210 32.500 0.036 0.000 0.713 340 K HN 0.507 nan 8.250 nan 0.000 0.444 341 Q N 0.323 120.156 119.800 0.055 0.000 2.061 341 Q HA -0.110 4.230 4.340 -0.000 0.000 0.204 341 Q C 2.258 178.301 176.000 0.072 0.000 0.984 341 Q CA 1.375 57.212 55.803 0.056 0.000 0.846 341 Q CB -0.492 28.276 28.738 0.051 0.000 0.902 341 Q HN 0.047 nan 8.270 nan 0.000 0.421 342 V N 0.831 120.801 119.914 0.093 0.000 2.307 342 V HA -0.225 3.895 4.120 -0.000 0.000 0.245 342 V C 1.936 178.108 176.094 0.130 0.000 1.045 342 V CA 1.743 64.117 62.300 0.123 0.000 1.024 342 V CB -0.448 31.471 31.823 0.160 0.000 0.651 342 V HN 0.319 nan 8.190 nan 0.000 0.449 343 K N 0.108 120.579 120.400 0.117 0.000 2.280 343 K HA -0.090 4.230 4.320 -0.000 0.000 0.202 343 K C 2.192 178.803 176.600 0.018 0.000 1.047 343 K CA 1.412 57.721 56.287 0.038 0.000 0.942 343 K CB -0.195 32.287 32.500 -0.030 0.000 0.739 343 K HN 0.363 nan 8.250 nan 0.000 0.457 344 S N 0.449 116.172 115.700 0.039 0.000 2.527 344 S HA -0.045 4.425 4.470 -0.000 0.000 0.222 344 S C 1.734 176.364 174.600 0.050 0.000 0.985 344 S CA 0.919 59.140 58.200 0.036 0.000 0.921 344 S CB 0.279 63.502 63.200 0.038 0.000 0.772 344 S HN 0.307 nan 8.310 nan 0.000 0.529 345 V N -2.600 117.352 119.914 0.064 0.000 3.539 345 V HA 0.591 4.711 4.120 -0.000 0.000 0.262 345 V C 0.597 176.741 176.094 0.083 0.000 1.381 345 V CA -0.002 62.344 62.300 0.077 0.000 1.060 345 V CB -0.480 31.394 31.823 0.085 0.000 0.842 345 V HN 0.230 nan 8.190 nan 0.000 0.445 346 A N 2.733 125.606 122.820 0.088 0.000 2.484 346 A HA 0.593 4.913 4.320 -0.000 0.000 0.268 346 A C 0.744 178.371 177.584 0.071 0.000 1.114 346 A CA 0.747 52.845 52.037 0.101 0.000 0.780 346 A CB -0.421 18.670 19.000 0.152 0.000 1.061 346 A HN 1.067 nan 8.150 nan 0.000 0.505 347 S N 3.107 118.852 115.700 0.074 0.000 2.601 347 S HA 0.358 4.828 4.470 -0.000 0.000 0.271 347 S C 1.112 175.748 174.600 0.060 0.000 1.305 347 S CA -0.617 57.617 58.200 0.056 0.000 1.022 347 S CB 0.905 64.141 63.200 0.060 0.000 0.940 347 S HN 0.727 nan 8.310 nan 0.000 0.525 348 L N 2.193 123.436 121.223 0.034 0.000 1.994 348 L HA 0.009 4.349 4.340 -0.000 0.000 0.208 348 L C 2.498 179.429 176.870 0.101 0.000 1.071 348 L CA 2.075 56.947 54.840 0.053 0.000 0.745 348 L CB -1.330 40.719 42.059 -0.018 0.000 0.892 348 L HN 1.018 nan 8.230 nan 0.000 0.431 349 G N -0.962 107.880 108.800 0.070 0.000 2.442 349 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.219 349 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.219 349 G C 1.461 176.424 174.900 0.105 0.000 1.141 349 G CA 0.709 45.857 45.100 0.080 0.000 0.763 349 G HN 0.568 nan 8.290 nan 0.000 0.554 350 G N 0.988 109.843 108.800 0.091 0.000 2.491 350 G HA2 -0.370 3.590 3.960 -0.000 0.000 0.218 350 G HA3 -0.370 3.590 3.960 -0.000 0.000 0.218 350 G C 1.668 176.644 174.900 0.127 0.000 1.180 350 G CA 1.356 46.511 45.100 0.093 0.000 0.774 350 G HN 0.562 nan 8.290 nan 0.000 0.562 351 N N 0.185 118.979 118.700 0.158 0.000 2.120 351 N HA -0.059 4.681 4.740 -0.000 0.000 0.188 351 N C 2.252 177.900 175.510 0.230 0.000 1.024 351 N CA 1.287 54.451 53.050 0.190 0.000 0.852 351 N CB -0.200 38.418 38.487 0.218 0.000 1.003 351 N HN 0.442 nan 8.380 nan 0.000 0.424 352 I N 0.429 121.168 120.570 0.282 0.000 2.099 352 I HA -0.268 3.902 4.170 -0.000 0.000 0.239 352 I C 1.704 178.066 176.117 0.408 0.000 1.066 352 I CA 0.863 62.397 61.300 0.390 0.000 1.324 352 I CB -0.391 37.821 38.000 0.354 0.000 1.037 352 I HN 0.227 nan 8.210 nan 0.000 0.401 353 I N 0.523 121.258 120.570 0.276 0.000 2.394 353 I HA -0.204 3.966 4.170 -0.000 0.000 0.251 353 I C 2.573 178.781 176.117 0.152 0.000 1.136 353 I CA 1.550 62.969 61.300 0.197 0.000 1.425 353 I CB -1.888 36.172 38.000 0.100 0.000 1.079 353 I HN 0.262 nan 8.210 nan 0.000 0.425 354 T N 1.444 116.080 114.554 0.137 0.000 2.822 354 T HA -0.098 4.252 4.350 -0.000 0.000 0.270 354 T C 1.374 176.137 174.700 0.106 0.000 1.064 354 T CA 1.298 63.453 62.100 0.091 0.000 1.131 354 T CB -0.360 68.561 68.868 0.088 0.000 0.858 354 T HN 0.580 nan 8.240 nan 0.000 0.483 355 A N 1.412 124.349 122.820 0.196 0.000 2.783 355 A HA -0.165 4.155 4.320 -0.000 0.000 0.292 355 A C 1.003 178.631 177.584 0.072 0.000 1.495 355 A CA 0.742 52.901 52.037 0.204 0.000 0.787 355 A CB -2.278 16.917 19.000 0.326 0.000 1.017 355 A HN 0.594 nan 8.150 nan 0.000 0.516 356 S N -0.556 115.182 115.700 0.063 0.000 2.560 356 S HA 0.394 4.864 4.470 -0.000 0.000 0.284 356 S C -0.551 174.073 174.600 0.040 0.000 1.327 356 S CA -0.390 57.856 58.200 0.077 0.000 1.055 356 S CB 0.612 63.848 63.200 0.060 0.000 0.868 356 S HN 0.288 nan 8.310 nan 0.000 0.506 357 P HA -0.009 nan 4.420 nan 0.000 0.222 357 P C 0.549 177.854 177.300 0.009 0.000 1.147 357 P CA 0.826 63.949 63.100 0.039 0.000 0.790 357 P CB -0.092 31.638 31.700 0.050 0.000 0.780 358 I N -5.338 115.243 120.570 0.019 0.000 3.889 358 I HA 0.266 4.436 4.170 -0.000 0.000 0.332 358 I C 0.452 176.569 176.117 0.000 0.000 1.493 358 I CA -0.931 60.378 61.300 0.015 0.000 1.158 358 I CB -0.819 37.192 38.000 0.019 0.000 1.117 358 I HN -0.300 nan 8.210 nan 0.000 0.411 359 S N 1.169 116.863 115.700 -0.009 0.000 2.560 359 S HA 0.051 4.521 4.470 -0.000 0.000 0.284 359 S C 0.931 175.527 174.600 -0.006 0.000 1.327 359 S CA 0.033 58.231 58.200 -0.002 0.000 1.055 359 S CB 0.346 63.547 63.200 0.002 0.000 0.868 359 S HN 0.441 nan 8.310 nan 0.000 0.506 360 D N 3.651 124.062 120.400 0.018 0.000 2.346 360 D HA 0.089 4.729 4.640 -0.000 0.000 0.206 360 D C 1.604 177.875 176.300 -0.049 0.000 1.001 360 D CA 0.550 54.560 54.000 0.018 0.000 0.871 360 D CB 0.180 41.029 40.800 0.081 0.000 0.943 360 D HN 0.498 nan 8.370 nan 0.000 0.518 361 L N 0.509 121.677 121.223 -0.092 0.000 2.168 361 L HA 0.008 4.348 4.340 -0.000 0.000 0.203 361 L C 2.041 178.614 176.870 -0.496 0.000 1.078 361 L CA 0.419 55.020 54.840 -0.400 0.000 0.780 361 L CB -0.305 41.506 42.059 -0.413 0.000 0.939 361 L HN -0.138 nan 8.230 nan 0.000 0.451 362 N N 0.499 119.117 118.700 -0.136 0.000 2.149 362 N HA -0.142 4.598 4.740 -0.000 0.000 0.188 362 N C -0.820 174.723 175.510 0.055 0.000 1.019 362 N CA 1.457 54.552 53.050 0.074 0.000 0.857 362 N CB -1.361 37.149 38.487 0.038 0.000 0.997 362 N HN 0.239 nan 8.380 nan 0.000 0.426 363 P HA -0.034 nan 4.420 nan 0.000 0.220 363 P C 1.515 178.843 177.300 0.047 0.000 1.148 363 P CA 0.615 63.720 63.100 0.007 0.000 0.803 363 P CB 0.221 31.902 31.700 -0.031 0.000 0.782 364 V N -2.153 117.762 119.914 0.002 0.000 2.878 364 V HA -0.034 4.086 4.120 -0.000 0.000 0.250 364 V C 1.881 178.099 176.094 0.207 0.000 1.075 364 V CA 1.123 63.505 62.300 0.137 0.000 1.096 364 V CB -0.930 30.882 31.823 -0.017 0.000 0.724 364 V HN 0.083 nan 8.190 nan 0.000 0.467 365 F N -1.017 118.999 119.950 0.109 0.000 2.293 365 F HA -0.099 4.428 4.527 -0.000 0.000 0.297 365 F C 2.315 178.164 175.800 0.081 0.000 1.089 365 F CA 1.176 59.215 58.000 0.065 0.000 1.377 365 F CB 0.042 39.082 39.000 0.067 0.000 1.051 365 F HN 0.131 nan 8.300 nan 0.000 0.511 366 M N 0.314 120.108 119.600 0.324 0.000 2.134 366 M HA -0.059 4.421 4.480 -0.000 0.000 0.262 366 M C 2.480 178.907 176.300 0.210 0.000 1.076 366 M CA 1.604 57.058 55.300 0.257 0.000 1.143 366 M CB -0.215 32.557 32.600 0.287 0.000 1.346 366 M HN 0.077 nan 8.290 nan 0.000 0.421 367 A N 0.143 123.096 122.820 0.221 0.000 2.032 367 A HA -0.180 4.140 4.320 -0.000 0.000 0.221 367 A C 1.977 179.737 177.584 0.294 0.000 1.165 367 A CA 2.210 54.387 52.037 0.233 0.000 0.645 367 A CB -0.924 18.219 19.000 0.239 0.000 0.807 367 A HN 0.724 nan 8.150 nan 0.000 0.453 368 S N -1.996 113.851 115.700 0.244 0.000 2.568 368 S HA 0.425 4.895 4.470 -0.000 0.000 0.232 368 S C 1.076 175.711 174.600 0.059 0.000 0.975 368 S CA 0.742 59.004 58.200 0.105 0.000 0.949 368 S CB -0.443 62.684 63.200 -0.121 0.000 0.829 368 S HN 1.873 nan 8.310 nan 0.000 0.479 369 G N 2.057 110.909 108.800 0.086 0.000 2.393 369 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.299 369 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.299 369 G C 0.076 174.970 174.900 -0.011 0.000 0.990 369 G CA 0.450 45.575 45.100 0.041 0.000 1.118 369 G HN 0.556 nan 8.290 nan 0.000 0.513 370 T N 0.489 115.033 114.554 -0.017 0.000 2.932 370 T HA 0.270 4.620 4.350 -0.000 0.000 0.312 370 T C 0.955 175.559 174.700 -0.160 0.000 1.071 370 T CA 0.226 62.265 62.100 -0.102 0.000 1.128 370 T CB 0.803 69.564 68.868 -0.179 0.000 0.984 370 T HN 0.412 nan 8.240 nan 0.000 0.549 371 K N 2.870 123.173 120.400 -0.163 0.000 2.285 371 K HA 0.304 4.624 4.320 -0.000 0.000 0.286 371 K C -0.496 175.987 176.600 -0.195 0.000 1.072 371 K CA -0.216 55.977 56.287 -0.157 0.000 0.913 371 K CB 0.441 32.871 32.500 -0.116 0.000 1.067 371 K HN 0.433 nan 8.250 nan 0.000 0.479 372 L N 3.536 124.630 121.223 -0.214 0.000 2.283 372 L HA 0.202 4.542 4.340 -0.000 0.000 0.281 372 L C -0.014 176.778 176.870 -0.130 0.000 1.033 372 L CA -0.569 54.141 54.840 -0.216 0.000 0.848 372 L CB 1.143 42.992 42.059 -0.351 0.000 1.226 372 L HN 0.520 nan 8.230 nan 0.000 0.429 373 T N 4.725 119.221 114.554 -0.097 0.000 2.855 373 T HA 0.406 4.756 4.350 -0.000 0.000 0.290 373 T C 0.427 175.103 174.700 -0.040 0.000 0.941 373 T CA -0.001 62.061 62.100 -0.063 0.000 1.030 373 T CB -0.191 68.641 68.868 -0.059 0.000 0.935 373 T HN 0.264 nan 8.240 nan 0.000 0.564 374 I N 3.061 123.617 120.570 -0.024 0.000 2.677 374 I HA 0.573 4.743 4.170 -0.000 0.000 0.305 374 I C 0.091 176.204 176.117 -0.007 0.000 0.988 374 I CA -0.647 60.653 61.300 -0.001 0.000 1.260 374 I CB 1.364 39.382 38.000 0.029 0.000 1.410 374 I HN 0.230 nan 8.210 nan 0.000 0.523 375 V N 2.368 122.278 119.914 -0.006 0.000 3.206 375 V HA 0.682 4.802 4.120 -0.000 0.000 0.305 375 V C -1.042 175.044 176.094 -0.014 0.000 1.257 375 V CA -0.568 61.725 62.300 -0.012 0.000 1.057 375 V CB 2.389 34.203 31.823 -0.014 0.000 1.075 375 V HN 0.888 nan 8.190 nan 0.000 0.443 376 S N 1.129 116.819 115.700 -0.016 0.000 2.596 376 S HA 0.401 4.871 4.470 -0.000 0.000 0.305 376 S C -0.837 173.752 174.600 -0.019 0.000 1.086 376 S CA -0.833 57.355 58.200 -0.020 0.000 0.909 376 S CB 1.118 64.305 63.200 -0.022 0.000 1.106 376 S HN 0.954 nan 8.310 nan 0.000 0.450 377 R N 1.647 122.135 120.500 -0.020 0.000 3.097 377 R HA 0.166 4.506 4.340 -0.000 0.000 0.253 377 R C 1.598 177.887 176.300 -0.019 0.000 0.766 377 R CA 2.467 58.555 56.100 -0.019 0.000 1.062 377 R CB -0.967 29.320 30.300 -0.022 0.000 0.935 377 R HN 1.977 nan 8.270 nan 0.000 0.388 378 G N 2.153 110.944 108.800 -0.016 0.000 4.165 378 G HA2 -0.371 3.589 3.960 -0.000 0.000 0.211 378 G HA3 -0.371 3.589 3.960 -0.000 0.000 0.211 378 G C 0.188 175.080 174.900 -0.015 0.000 1.469 378 G CA 0.217 45.308 45.100 -0.015 0.000 0.964 378 G HN 0.935 nan 8.290 nan 0.000 0.613 379 T N -1.110 113.435 114.554 -0.016 0.000 2.788 379 T HA 0.598 4.948 4.350 -0.000 0.000 0.287 379 T C 0.100 174.792 174.700 -0.015 0.000 1.007 379 T CA 0.920 63.011 62.100 -0.015 0.000 1.005 379 T CB 1.946 70.805 68.868 -0.015 0.000 1.012 379 T HN 1.311 nan 8.240 nan 0.000 0.530 380 R N 0.665 121.156 120.500 -0.014 0.000 2.868 380 R HA 0.401 4.741 4.340 -0.000 0.000 0.262 380 R C -1.429 174.862 176.300 -0.016 0.000 1.163 380 R CA -0.770 55.321 56.100 -0.015 0.000 1.105 380 R CB 1.029 31.319 30.300 -0.017 0.000 1.270 380 R HN 1.079 nan 8.270 nan 0.000 0.437 381 R N 1.249 121.739 120.500 -0.016 0.000 2.707 381 R HA 0.612 4.952 4.340 -0.000 0.000 0.272 381 R C -1.552 174.734 176.300 -0.024 0.000 1.011 381 R CA -0.991 55.099 56.100 -0.017 0.000 0.893 381 R CB 2.344 32.637 30.300 -0.011 0.000 1.233 381 R HN 0.352 nan 8.270 nan 0.000 0.464 382 T N 1.579 116.115 114.554 -0.030 0.000 2.824 382 T HA 0.592 4.942 4.350 -0.000 0.000 0.282 382 T C -0.777 173.895 174.700 -0.047 0.000 0.993 382 T CA -0.632 61.441 62.100 -0.046 0.000 0.967 382 T CB 1.625 70.463 68.868 -0.050 0.000 0.960 382 T HN 0.635 nan 8.240 nan 0.000 0.441 383 V N 0.866 120.739 119.914 -0.069 0.000 3.087 383 V HA 0.870 4.990 4.120 -0.000 0.000 0.306 383 V C -3.107 172.922 176.094 -0.109 0.000 1.187 383 V CA -2.841 59.419 62.300 -0.066 0.000 0.999 383 V CB 2.455 34.255 31.823 -0.039 0.000 1.049 383 V HN 0.629 nan 8.190 nan 0.000 0.431 384 P HA 0.306 nan 4.420 nan 0.000 0.286 384 P C -0.282 176.957 177.300 -0.102 0.000 1.269 384 P CA -0.451 62.597 63.100 -0.086 0.000 0.787 384 P CB 1.376 33.056 31.700 -0.033 0.000 0.920 385 M N 3.802 123.310 119.600 -0.153 0.000 2.252 385 M HA 0.075 4.555 4.480 -0.000 0.000 0.333 385 M C 0.017 176.350 176.300 0.056 0.000 1.111 385 M CA 1.295 56.502 55.300 -0.154 0.000 1.140 385 M CB 0.136 32.663 32.600 -0.121 0.000 1.538 385 M HN 0.512 nan 8.290 nan 0.000 0.448 386 D N 2.106 122.599 120.400 0.155 0.000 2.851 386 D HA 0.042 4.682 4.640 -0.000 0.000 0.339 386 D C 0.322 176.853 176.300 0.386 0.000 1.347 386 D CA -0.387 53.782 54.000 0.282 0.000 0.888 386 D CB -0.139 40.833 40.800 0.288 0.000 1.431 386 D HN 0.821 nan 8.370 nan 0.000 0.509 387 H N -0.921 118.271 119.070 0.204 0.000 2.489 387 H HA -0.060 4.496 4.556 -0.000 0.000 0.293 387 H C 1.393 176.849 175.328 0.214 0.000 1.066 387 H CA 2.025 58.210 56.048 0.228 0.000 1.305 387 H CB -1.172 28.684 29.762 0.156 0.000 1.386 387 H HN 0.492 nan 8.280 nan 0.000 0.551 388 T N -3.292 111.094 114.554 -0.279 0.000 3.113 388 T HA -0.047 4.303 4.350 -0.000 0.000 0.256 388 T C 1.618 176.282 174.700 -0.060 0.000 1.131 388 T CA -0.066 61.890 62.100 -0.240 0.000 1.074 388 T CB -0.760 67.942 68.868 -0.277 0.000 0.944 388 T HN 0.192 nan 8.240 nan 0.000 0.516 389 F N 1.560 121.395 119.950 -0.191 0.000 2.456 389 F HA 0.373 4.900 4.527 0.000 0.000 0.298 389 F C -0.040 175.390 175.800 -0.617 0.000 1.104 389 F CA -0.821 56.924 58.000 -0.424 0.000 1.435 389 F CB 0.022 38.676 39.000 -0.577 0.000 1.078 389 F HN 0.148 nan 8.300 nan 0.000 0.546 390 F N 0.958 120.937 119.950 0.048 0.000 2.371 390 F HA 0.347 4.874 4.527 -0.000 0.000 0.343 390 F C -1.670 174.126 175.800 -0.007 0.000 1.150 390 F CA -2.239 55.757 58.000 -0.007 0.000 1.220 390 F CB 0.072 39.131 39.000 0.099 0.000 1.475 390 F HN -0.184 nan 8.300 nan 0.000 0.521 391 P HA -0.175 nan 4.420 nan 0.000 0.215 391 P C 0.281 177.623 177.300 0.070 0.000 1.163 391 P CA 1.675 64.785 63.100 0.017 0.000 0.894 391 P CB 0.244 31.916 31.700 -0.046 0.000 0.791 392 S N -4.734 111.019 115.700 0.089 0.000 2.752 392 S HA 0.327 4.797 4.470 -0.000 0.000 0.284 392 S C -1.164 173.539 174.600 0.172 0.000 1.189 392 S CA -0.988 57.285 58.200 0.121 0.000 0.835 392 S CB 0.058 63.311 63.200 0.089 0.000 1.192 392 S HN -0.023 nan 8.310 nan 0.000 0.506 393 Y N 2.884 123.216 120.300 0.053 0.000 2.802 393 Y HA 0.199 4.749 4.550 -0.000 0.000 0.333 393 Y C 1.509 177.442 175.900 0.055 0.000 1.244 393 Y CA 0.666 58.796 58.100 0.050 0.000 1.558 393 Y CB -0.185 38.297 38.460 0.037 0.000 1.233 393 Y HN 0.843 nan 8.280 nan 0.000 0.547 394 R N 1.561 121.921 120.500 -0.232 0.000 3.943 394 R HA -0.280 4.060 4.340 -0.000 0.000 0.459 394 R C 0.115 176.347 176.300 -0.113 0.000 0.939 394 R CA 1.550 57.468 56.100 -0.303 0.000 1.515 394 R CB -1.348 28.562 30.300 -0.650 0.000 2.164 394 R HN 0.757 nan 8.270 nan 0.000 0.516 395 K N 1.748 122.116 120.400 -0.052 0.000 2.098 395 K HA 0.328 4.648 4.320 -0.000 0.000 0.261 395 K C 0.293 176.857 176.600 -0.061 0.000 0.987 395 K CA 0.402 56.655 56.287 -0.057 0.000 0.916 395 K CB 1.120 33.591 32.500 -0.048 0.000 1.039 395 K HN 0.174 nan 8.250 nan 0.000 0.455 396 T N -0.135 114.294 114.554 -0.208 0.000 2.831 396 T HA 0.291 4.641 4.350 -0.000 0.000 0.287 396 T C -0.388 173.972 174.700 -0.566 0.000 1.070 396 T CA -0.907 60.884 62.100 -0.514 0.000 1.010 396 T CB 0.750 69.203 68.868 -0.690 0.000 1.264 396 T HN 0.392 nan 8.240 nan 0.000 0.532 397 L N 1.015 121.678 121.223 -0.934 0.000 2.934 397 L HA 0.522 4.862 4.340 -0.000 0.000 0.233 397 L C -0.893 175.748 176.870 -0.382 0.000 1.358 397 L CA -0.191 54.325 54.840 -0.541 0.000 1.233 397 L CB -1.253 40.568 42.059 -0.398 0.000 1.594 397 L HN 0.497 nan 8.230 nan 0.000 0.439 398 L N 0.171 121.202 121.223 -0.321 0.000 2.329 398 L HA 0.575 4.915 4.340 -0.000 0.000 0.279 398 L C 0.860 177.664 176.870 -0.109 0.000 1.014 398 L CA -0.832 53.910 54.840 -0.162 0.000 0.814 398 L CB 1.690 43.664 42.059 -0.142 0.000 1.257 398 L HN 0.354 nan 8.230 nan 0.000 0.424 399 G N 2.513 111.272 108.800 -0.067 0.000 2.491 399 G HA2 0.129 4.089 3.960 -0.000 0.000 0.238 399 G HA3 0.129 4.089 3.960 -0.000 0.000 0.238 399 G C -1.392 173.474 174.900 -0.056 0.000 1.277 399 G CA -0.720 44.347 45.100 -0.055 0.000 0.851 399 G HN 0.554 nan 8.290 nan 0.000 0.573 400 P HA -0.090 nan 4.420 nan 0.000 0.221 400 P C 0.595 177.869 177.300 -0.043 0.000 1.145 400 P CA 1.297 64.368 63.100 -0.047 0.000 0.795 400 P CB 0.398 32.075 31.700 -0.038 0.000 0.775 401 E N -1.094 119.082 120.200 -0.040 0.000 2.583 401 E HA 0.142 4.492 4.350 -0.000 0.000 0.213 401 E C 0.210 176.789 176.600 -0.035 0.000 0.989 401 E CA -0.213 56.165 56.400 -0.037 0.000 0.991 401 E CB 0.389 30.068 29.700 -0.035 0.000 1.040 401 E HN 0.390 nan 8.360 nan 0.000 0.481 402 E N 1.270 121.449 120.200 -0.036 0.000 2.313 402 E HA 0.394 4.744 4.350 -0.000 0.000 0.272 402 E C -0.486 176.098 176.600 -0.027 0.000 1.038 402 E CA -0.611 55.772 56.400 -0.028 0.000 0.863 402 E CB 1.306 30.992 29.700 -0.024 0.000 1.060 402 E HN 0.050 nan 8.360 nan 0.000 0.402 403 I N -0.399 120.161 120.570 -0.018 0.000 2.582 403 I HA 0.303 4.473 4.170 -0.000 0.000 0.292 403 I C -1.188 174.930 176.117 0.002 0.000 1.066 403 I CA -1.239 60.052 61.300 -0.014 0.000 1.053 403 I CB 1.102 39.088 38.000 -0.023 0.000 1.241 403 I HN 0.268 nan 8.210 nan 0.000 0.421 404 L N 5.533 126.765 121.223 0.016 0.000 2.418 404 L HA 0.293 4.633 4.340 -0.000 0.000 0.274 404 L C 0.431 177.303 176.870 0.004 0.000 1.135 404 L CA 0.174 55.028 54.840 0.022 0.000 0.870 404 L CB 0.942 43.030 42.059 0.048 0.000 1.154 404 L HN 0.920 nan 8.230 nan 0.000 0.462 405 L N 4.004 125.222 121.223 -0.007 0.000 2.253 405 L HA 0.363 4.703 4.340 -0.000 0.000 0.205 405 L C 0.469 177.331 176.870 -0.013 0.000 1.078 405 L CA 1.215 56.049 54.840 -0.010 0.000 0.805 405 L CB 0.006 42.056 42.059 -0.016 0.000 0.963 405 L HN 0.869 nan 8.230 nan 0.000 0.459 406 S N -1.601 114.081 115.700 -0.029 0.000 2.578 406 S HA 0.626 5.096 4.470 -0.000 0.000 0.272 406 S C -1.055 173.505 174.600 -0.068 0.000 1.145 406 S CA -0.877 57.302 58.200 -0.034 0.000 0.835 406 S CB 1.147 64.322 63.200 -0.042 0.000 1.104 406 S HN -0.058 nan 8.310 nan 0.000 0.458 407 I N 1.108 121.639 120.570 -0.065 0.000 2.608 407 I HA 0.580 4.750 4.170 -0.000 0.000 0.295 407 I C -0.325 175.743 176.117 -0.082 0.000 1.049 407 I CA -0.341 60.878 61.300 -0.135 0.000 1.063 407 I CB 1.990 39.843 38.000 -0.245 0.000 1.248 407 I HN 0.884 nan 8.210 nan 0.000 0.424 408 E N 6.150 126.273 120.200 -0.128 0.000 2.186 408 E HA 0.473 4.823 4.350 -0.000 0.000 0.255 408 E C -1.164 175.390 176.600 -0.076 0.000 0.881 408 E CA -0.503 55.840 56.400 -0.096 0.000 0.752 408 E CB 0.971 30.598 29.700 -0.121 0.000 1.176 408 E HN 0.519 nan 8.360 nan 0.000 0.421 409 I N 7.078 127.671 120.570 0.037 0.000 2.452 409 I HA 0.159 4.329 4.170 -0.000 0.000 0.287 409 I C -1.821 174.388 176.117 0.155 0.000 1.079 409 I CA -1.869 59.512 61.300 0.135 0.000 1.387 409 I CB 0.565 38.766 38.000 0.335 0.000 1.404 409 I HN 0.335 nan 8.210 nan 0.000 0.522 410 P HA -0.048 nan 4.420 nan 0.000 0.267 410 P C -0.759 176.412 177.300 -0.215 0.000 1.205 410 P CA 0.302 63.343 63.100 -0.098 0.000 0.765 410 P CB 0.352 31.997 31.700 -0.092 0.000 0.828 411 Y N 1.005 121.193 120.300 -0.187 0.000 2.457 411 Y HA 0.009 4.559 4.550 0.000 0.000 0.341 411 Y C 1.787 177.506 175.900 -0.301 0.000 1.240 411 Y CA -0.223 57.683 58.100 -0.323 0.000 1.437 411 Y CB 0.698 39.091 38.460 -0.112 0.000 1.328 411 Y HN 0.345 nan 8.280 nan 0.000 0.588 412 S N 3.108 118.723 115.700 -0.142 0.000 2.537 412 S HA 0.358 4.828 4.470 -0.000 0.000 0.275 412 S C -0.305 174.258 174.600 -0.062 0.000 1.272 412 S CA -0.737 57.393 58.200 -0.116 0.000 1.050 412 S CB 0.331 63.461 63.200 -0.118 0.000 0.961 412 S HN 0.544 nan 8.310 nan 0.000 0.496 413 R N 2.106 122.575 120.500 -0.052 0.000 2.573 413 R HA 0.340 4.680 4.340 -0.000 0.000 0.272 413 R C -0.118 176.143 176.300 -0.065 0.000 1.009 413 R CA -0.915 55.156 56.100 -0.049 0.000 1.059 413 R CB 0.474 30.748 30.300 -0.043 0.000 1.112 413 R HN 0.616 nan 8.270 nan 0.000 0.517 414 E N 1.935 122.103 120.200 -0.054 0.000 2.442 414 E HA -0.103 4.247 4.350 -0.000 0.000 0.262 414 E C -0.215 176.319 176.600 -0.111 0.000 1.004 414 E CA 0.823 57.192 56.400 -0.052 0.000 0.928 414 E CB 0.231 29.913 29.700 -0.031 0.000 0.937 414 E HN 0.571 nan 8.360 nan 0.000 0.446 415 D N 1.205 121.499 120.400 -0.177 0.000 3.077 415 D HA -0.196 4.444 4.640 -0.000 0.000 0.212 415 D C -0.082 175.852 176.300 -0.610 0.000 1.125 415 D CA 1.055 54.854 54.000 -0.334 0.000 0.970 415 D CB -0.788 39.949 40.800 -0.106 0.000 1.110 415 D HN 0.532 nan 8.370 nan 0.000 0.419 416 E N -0.285 119.570 120.200 -0.575 0.000 2.165 416 E HA 0.518 4.868 4.350 -0.000 0.000 0.266 416 E C -0.743 175.672 176.600 -0.308 0.000 0.889 416 E CA -0.392 55.756 56.400 -0.420 0.000 0.756 416 E CB 0.949 30.563 29.700 -0.144 0.000 1.131 416 E HN -0.041 nan 8.360 nan 0.000 0.411 417 F N 3.467 123.495 119.950 0.130 0.000 2.532 417 F HA 0.553 5.080 4.527 0.000 0.000 0.321 417 F C -0.423 175.578 175.800 0.335 0.000 1.089 417 F CA -1.185 56.902 58.000 0.146 0.000 0.926 417 F CB 1.455 40.464 39.000 0.015 0.000 1.168 417 F HN 0.382 nan 8.300 nan 0.000 0.459 418 F N 0.709 120.866 119.950 0.345 0.000 2.577 418 F HA 0.722 5.249 4.527 -0.000 0.000 0.318 418 F C -0.565 175.377 175.800 0.238 0.000 1.065 418 F CA -0.445 57.720 58.000 0.275 0.000 0.929 418 F CB 2.168 41.232 39.000 0.108 0.000 1.237 418 F HN 0.351 nan 8.300 nan 0.000 0.468 419 S N 1.731 117.175 115.700 -0.428 0.000 2.537 419 S HA 0.880 5.350 4.470 -0.000 0.000 0.270 419 S C -1.659 172.482 174.600 -0.766 0.000 1.142 419 S CA -0.532 57.439 58.200 -0.381 0.000 0.870 419 S CB 1.775 65.025 63.200 0.083 0.000 1.112 419 S HN 0.906 nan 8.310 nan 0.000 0.466 420 A N 2.294 124.606 122.820 -0.847 0.000 2.427 420 A HA 0.910 5.230 4.320 -0.000 0.000 0.298 420 A C -1.630 175.294 177.584 -1.099 0.000 1.036 420 A CA -0.479 51.133 52.037 -0.708 0.000 0.701 420 A CB 0.654 19.483 19.000 -0.284 0.000 1.250 420 A HN 0.555 nan 8.150 nan 0.000 0.412 421 F N 0.729 120.388 119.950 -0.485 0.000 2.650 421 F HA 0.808 5.335 4.527 -0.000 0.000 0.320 421 F C 0.156 175.587 175.800 -0.615 0.000 1.091 421 F CA -0.583 56.959 58.000 -0.764 0.000 0.962 421 F CB 2.403 40.442 39.000 -1.602 0.000 1.363 421 F HN 0.669 nan 8.300 nan 0.000 0.482 422 K N 0.236 120.459 120.400 -0.295 0.000 2.572 422 K HA 0.292 4.612 4.320 -0.000 0.000 0.263 422 K C -1.587 175.203 176.600 0.316 0.000 0.932 422 K CA -1.029 55.312 56.287 0.090 0.000 0.838 422 K CB 1.949 34.488 32.500 0.064 0.000 1.366 422 K HN 0.710 nan 8.250 nan 0.000 0.425 423 Q N 1.241 121.303 119.800 0.438 0.000 2.310 423 Q HA 0.002 4.342 4.340 -0.000 0.000 0.315 423 Q C -0.025 176.172 176.000 0.328 0.000 1.081 423 Q CA 0.777 56.804 55.803 0.374 0.000 0.981 423 Q CB 0.628 29.515 28.738 0.249 0.000 1.184 423 Q HN 0.737 nan 8.270 nan 0.000 0.389 424 A N 3.606 126.643 122.820 0.361 0.000 2.840 424 A HA 0.319 4.639 4.320 -0.000 0.000 0.269 424 A C -0.598 177.162 177.584 0.293 0.000 1.439 424 A CA 0.543 52.802 52.037 0.370 0.000 1.083 424 A CB -0.561 18.676 19.000 0.395 0.000 1.019 424 A HN 0.692 nan 8.150 nan 0.000 0.607 425 S N -0.981 114.868 115.700 0.248 0.000 2.633 425 S HA 0.672 5.142 4.470 -0.000 0.000 0.271 425 S C -0.968 173.717 174.600 0.142 0.000 1.112 425 S CA -0.962 57.340 58.200 0.170 0.000 0.828 425 S CB 1.075 64.366 63.200 0.151 0.000 1.086 425 S HN 0.682 nan 8.310 nan 0.000 0.461 426 R N 0.434 120.987 120.500 0.088 0.000 2.515 426 R HA 0.521 4.861 4.340 -0.000 0.000 0.278 426 R C -0.281 176.041 176.300 0.036 0.000 1.107 426 R CA -0.622 55.514 56.100 0.062 0.000 0.945 426 R CB 1.629 31.949 30.300 0.035 0.000 1.219 426 R HN 0.854 nan 8.270 nan 0.000 0.434 427 R N 1.993 122.514 120.500 0.035 0.000 2.469 427 R HA 0.213 4.553 4.340 -0.000 0.000 0.250 427 R C -0.644 175.661 176.300 0.008 0.000 0.909 427 R CA 0.239 56.350 56.100 0.018 0.000 1.050 427 R CB 0.829 31.142 30.300 0.021 0.000 1.256 427 R HN 0.567 nan 8.270 nan 0.000 0.550 428 E N 0.242 120.447 120.200 0.009 0.000 2.320 428 E HA 0.142 4.492 4.350 -0.000 0.000 0.264 428 E C -0.306 176.290 176.600 -0.007 0.000 0.923 428 E CA -0.614 55.787 56.400 0.000 0.000 0.796 428 E CB 1.499 31.200 29.700 0.001 0.000 1.262 428 E HN -0.093 nan 8.360 nan 0.000 0.428 429 D N 0.860 121.255 120.400 -0.009 0.000 2.123 429 D HA -0.149 4.491 4.640 -0.000 0.000 0.196 429 D C 0.557 176.858 176.300 0.002 0.000 0.992 429 D CA 1.647 55.639 54.000 -0.013 0.000 0.833 429 D CB 0.198 40.997 40.800 -0.002 0.000 0.954 429 D HN 0.475 nan 8.370 nan 0.000 0.455 430 D N -0.845 119.565 120.400 0.016 0.000 3.120 430 D HA 0.090 4.730 4.640 -0.000 0.000 0.331 430 D C 0.103 176.414 176.300 0.018 0.000 1.595 430 D CA -0.324 53.697 54.000 0.034 0.000 0.771 430 D CB -0.982 39.871 40.800 0.089 0.000 1.274 430 D HN 0.393 nan 8.370 nan 0.000 0.503 431 I N -5.289 115.280 120.570 -0.002 0.000 3.066 431 I HA 0.761 4.931 4.170 -0.000 0.000 0.307 431 I C -0.034 176.083 176.117 -0.000 0.000 1.366 431 I CA -0.790 60.500 61.300 -0.017 0.000 0.972 431 I CB 2.096 40.061 38.000 -0.059 0.000 1.307 431 I HN 0.007 nan 8.210 nan 0.000 0.470 432 A N 1.742 124.562 122.820 0.000 0.000 2.925 432 A HA -0.177 4.143 4.320 -0.000 0.000 0.265 432 A C 0.093 177.704 177.584 0.046 0.000 1.419 432 A CA 1.185 53.232 52.037 0.017 0.000 0.807 432 A CB -1.573 17.439 19.000 0.020 0.000 1.043 432 A HN 0.752 nan 8.150 nan 0.000 0.600 433 K N 0.816 121.245 120.400 0.049 0.000 2.621 433 K HA 0.477 4.797 4.320 -0.000 0.000 0.233 433 K C -0.314 176.340 176.600 0.090 0.000 0.972 433 K CA -0.390 55.944 56.287 0.079 0.000 0.988 433 K CB 1.205 33.749 32.500 0.073 0.000 1.187 433 K HN 0.322 nan 8.250 nan 0.000 0.471 434 V N 3.199 123.162 119.914 0.082 0.000 2.493 434 V HA 0.054 4.174 4.120 -0.000 0.000 0.292 434 V C 0.640 176.913 176.094 0.299 0.000 1.016 434 V CA 0.445 62.833 62.300 0.146 0.000 1.097 434 V CB 0.813 32.647 31.823 0.017 0.000 0.947 434 V HN 0.736 nan 8.190 nan 0.000 0.479 435 T N 4.900 119.622 114.554 0.281 0.000 2.933 435 T HA 0.658 5.008 4.350 -0.000 0.000 0.305 435 T C -0.722 174.069 174.700 0.152 0.000 1.092 435 T CA -0.256 61.971 62.100 0.212 0.000 1.008 435 T CB 1.034 69.964 68.868 0.104 0.000 1.102 435 T HN 1.116 nan 8.240 nan 0.000 0.469 436 C N 1.451 120.765 119.300 0.024 0.000 3.241 436 C HA 1.046 5.506 4.460 -0.000 0.000 0.312 436 C C 0.086 174.938 174.990 -0.231 0.000 1.350 436 C CA -0.615 58.295 59.018 -0.179 0.000 1.415 436 C CB 0.981 28.449 27.740 -0.453 0.000 1.770 436 C HN 1.195 nan 8.230 nan 0.000 0.466 437 G N 1.573 110.192 108.800 -0.302 0.000 2.723 437 G HA2 0.670 4.630 3.960 -0.000 0.000 0.295 437 G HA3 0.670 4.630 3.960 -0.000 0.000 0.295 437 G C -1.122 173.446 174.900 -0.553 0.000 1.464 437 G CA -0.617 44.281 45.100 -0.336 0.000 1.012 437 G HN 0.860 nan 8.290 nan 0.000 0.522 438 M N 2.184 121.174 119.600 -1.017 0.000 2.321 438 M HA 0.599 5.079 4.480 -0.000 0.000 0.315 438 M C -0.321 175.309 176.300 -1.117 0.000 1.052 438 M CA -0.879 53.779 55.300 -1.071 0.000 0.936 438 M CB 3.153 34.839 32.600 -1.524 0.000 1.639 438 M HN 0.530 nan 8.290 nan 0.000 0.433 439 R N 1.889 122.185 120.500 -0.340 0.000 2.686 439 R HA 0.857 5.197 4.340 -0.000 0.000 0.283 439 R C -2.285 174.205 176.300 0.317 0.000 0.978 439 R CA -0.686 55.536 56.100 0.204 0.000 0.897 439 R CB 2.560 33.122 30.300 0.437 0.000 1.192 439 R HN 0.679 nan 8.270 nan 0.000 0.457 440 V N 5.374 125.485 119.914 0.328 0.000 2.841 440 V HA 0.616 4.736 4.120 -0.000 0.000 0.310 440 V C -1.914 174.043 176.094 -0.228 0.000 1.090 440 V CA -0.864 61.453 62.300 0.028 0.000 0.930 440 V CB 2.000 33.746 31.823 -0.129 0.000 1.014 440 V HN 0.746 nan 8.190 nan 0.000 0.425 441 L N 6.792 127.811 121.223 -0.339 0.000 2.404 441 L HA 0.714 5.054 4.340 -0.000 0.000 0.272 441 L C -1.206 175.449 176.870 -0.359 0.000 0.980 441 L CA 0.087 54.749 54.840 -0.296 0.000 0.836 441 L CB 1.388 43.362 42.059 -0.141 0.000 1.238 441 L HN 0.571 nan 8.230 nan 0.000 0.408 442 F N 2.075 121.899 119.950 -0.210 0.000 2.408 442 F HA 0.534 5.061 4.527 0.000 0.000 0.325 442 F C 0.777 176.528 175.800 -0.081 0.000 1.082 442 F CA -0.501 57.429 58.000 -0.116 0.000 1.032 442 F CB 0.677 39.605 39.000 -0.121 0.000 1.259 442 F HN 0.376 nan 8.300 nan 0.000 0.503 443 Q N 1.306 121.219 119.800 0.189 0.000 2.421 443 Q HA 0.191 4.531 4.340 -0.000 0.000 0.255 443 Q C -2.338 173.718 176.000 0.093 0.000 1.013 443 Q CA -1.724 54.140 55.803 0.102 0.000 0.895 443 Q CB 0.168 28.964 28.738 0.097 0.000 1.271 443 Q HN 0.175 nan 8.270 nan 0.000 0.460 444 P HA -0.010 nan 4.420 nan 0.000 0.264 444 P C 0.438 177.762 177.300 0.040 0.000 1.193 444 P CA 0.887 64.007 63.100 0.034 0.000 0.763 444 P CB 0.289 32.002 31.700 0.021 0.000 0.810 445 G N 2.013 110.828 108.800 0.025 0.000 2.187 445 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.261 445 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.261 445 G C 0.270 175.192 174.900 0.036 0.000 1.000 445 G CA 0.577 45.690 45.100 0.021 0.000 0.718 445 G HN 0.849 nan 8.290 nan 0.000 0.519 446 S N -1.930 113.807 115.700 0.062 0.000 2.697 446 S HA 0.789 5.259 4.470 -0.000 0.000 0.289 446 S C 0.323 174.990 174.600 0.112 0.000 1.149 446 S CA -0.527 57.743 58.200 0.116 0.000 0.850 446 S CB 1.552 64.873 63.200 0.202 0.000 1.151 446 S HN 0.254 nan 8.310 nan 0.000 0.491 447 M N 1.119 120.857 119.600 0.229 0.000 2.756 447 M HA 0.303 4.783 4.480 -0.000 0.000 0.320 447 M C 0.131 176.815 176.300 0.641 0.000 1.245 447 M CA -0.058 55.386 55.300 0.241 0.000 0.972 447 M CB 0.244 32.955 32.600 0.186 0.000 1.327 447 M HN 0.703 nan 8.290 nan 0.000 0.505 448 Q N 1.505 121.614 119.800 0.514 0.000 2.271 448 Q HA 0.396 4.736 4.340 -0.000 0.000 0.258 448 Q C -0.852 175.308 176.000 0.267 0.000 0.936 448 Q CA -0.482 55.445 55.803 0.206 0.000 0.909 448 Q CB 1.815 30.502 28.738 -0.086 0.000 1.253 448 Q HN 0.151 nan 8.270 nan 0.000 0.440 449 V N 5.120 125.111 119.914 0.128 0.000 2.521 449 V HA 0.002 4.122 4.120 -0.000 0.000 0.286 449 V C 1.002 177.056 176.094 -0.066 0.000 1.034 449 V CA 0.437 62.701 62.300 -0.059 0.000 1.045 449 V CB 1.076 32.911 31.823 0.021 0.000 0.974 449 V HN 0.891 nan 8.190 nan 0.000 0.480 450 K N 3.206 123.543 120.400 -0.106 0.000 2.287 450 K HA 0.244 4.564 4.320 -0.000 0.000 0.199 450 K C 0.333 176.899 176.600 -0.056 0.000 1.061 450 K CA 0.422 56.673 56.287 -0.060 0.000 0.976 450 K CB 0.594 33.067 32.500 -0.045 0.000 0.898 450 K HN 0.833 nan 8.250 nan 0.000 0.492 451 E N 0.387 120.537 120.200 -0.083 0.000 2.356 451 E HA 0.359 4.709 4.350 -0.000 0.000 0.275 451 E C -1.920 174.666 176.600 -0.023 0.000 0.904 451 E CA -0.832 55.544 56.400 -0.039 0.000 0.757 451 E CB 2.481 32.165 29.700 -0.026 0.000 1.232 451 E HN -0.042 nan 8.360 nan 0.000 0.442 452 L N 1.493 122.737 121.223 0.035 0.000 2.505 452 L HA 0.707 5.047 4.340 -0.000 0.000 0.266 452 L C -1.913 175.010 176.870 0.088 0.000 0.954 452 L CA -0.249 54.654 54.840 0.105 0.000 0.852 452 L CB 1.955 44.106 42.059 0.154 0.000 1.282 452 L HN 0.696 nan 8.230 nan 0.000 0.403 453 A N 5.964 128.843 122.820 0.098 0.000 2.357 453 A HA 0.775 5.095 4.320 -0.000 0.000 0.295 453 A C -1.476 176.105 177.584 -0.005 0.000 1.121 453 A CA -0.332 51.739 52.037 0.055 0.000 0.742 453 A CB 0.864 19.911 19.000 0.078 0.000 1.181 453 A HN 0.621 nan 8.150 nan 0.000 0.454 454 L N 2.873 124.095 121.223 -0.003 0.000 2.408 454 L HA 0.292 4.632 4.340 -0.000 0.000 0.257 454 L C -0.921 175.931 176.870 -0.029 0.000 1.053 454 L CA -0.401 54.402 54.840 -0.063 0.000 0.922 454 L CB 0.914 43.006 42.059 0.056 0.000 1.261 454 L HN 0.684 nan 8.230 nan 0.000 0.458 455 C N 1.649 120.884 119.300 -0.108 0.000 2.307 455 C HA 0.575 5.035 4.460 -0.000 0.000 0.340 455 C C 0.015 174.933 174.990 -0.119 0.000 1.275 455 C CA -0.663 58.350 59.018 -0.008 0.000 1.811 455 C CB -0.308 27.462 27.740 0.049 0.000 2.372 455 C HN 0.449 nan 8.230 nan 0.000 0.531 456 Y N 0.609 120.931 120.300 0.036 0.000 2.549 456 Y HA 0.715 5.265 4.550 0.000 0.000 0.339 456 Y C 0.758 176.669 175.900 0.019 0.000 1.053 456 Y CA -0.080 58.044 58.100 0.039 0.000 1.105 456 Y CB 1.766 40.247 38.460 0.035 0.000 1.258 456 Y HN 0.830 nan 8.280 nan 0.000 0.478 457 G N -1.030 107.894 108.800 0.207 0.000 2.714 457 G HA2 0.460 4.420 3.960 -0.000 0.000 0.292 457 G HA3 0.460 4.420 3.960 -0.000 0.000 0.292 457 G C 0.399 175.364 174.900 0.108 0.000 1.308 457 G CA -0.637 44.522 45.100 0.100 0.000 0.964 457 G HN 1.217 nan 8.290 nan 0.000 0.484 458 G N -0.599 108.235 108.800 0.056 0.000 2.180 458 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.263 458 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.263 458 G C 0.925 175.834 174.900 0.014 0.000 0.989 458 G CA 1.132 46.255 45.100 0.039 0.000 0.692 458 G HN 0.510 nan 8.290 nan 0.000 0.526 459 M N -0.665 118.942 119.600 0.012 0.000 2.306 459 M HA 0.631 5.111 4.480 -0.000 0.000 0.292 459 M C 0.859 177.142 176.300 -0.028 0.000 1.018 459 M CA 0.737 56.019 55.300 -0.030 0.000 1.007 459 M CB 0.168 32.728 32.600 -0.066 0.000 1.510 459 M HN 1.077 nan 8.290 nan 0.000 0.537 460 A N 0.513 123.326 122.820 -0.013 0.000 2.467 460 A HA 0.462 4.782 4.320 -0.000 0.000 0.301 460 A C -0.778 176.791 177.584 -0.024 0.000 1.126 460 A CA -0.377 51.651 52.037 -0.016 0.000 0.632 460 A CB 0.024 19.029 19.000 0.009 0.000 1.331 460 A HN 0.293 nan 8.150 nan 0.000 0.482 461 D N -0.446 119.936 120.400 -0.032 0.000 2.358 461 D HA 0.270 4.910 4.640 -0.000 0.000 0.241 461 D C 0.481 176.836 176.300 0.091 0.000 1.094 461 D CA 0.784 54.748 54.000 -0.060 0.000 0.907 461 D CB -0.320 40.422 40.800 -0.097 0.000 0.893 461 D HN 0.727 nan 8.370 nan 0.000 0.528 462 R N -3.510 117.027 120.500 0.062 0.000 2.789 462 R HA 0.351 4.691 4.340 -0.000 0.000 0.279 462 R C -1.412 174.881 176.300 -0.011 0.000 1.010 462 R CA -1.070 55.059 56.100 0.048 0.000 0.855 462 R CB -0.120 30.250 30.300 0.116 0.000 1.312 462 R HN -0.207 nan 8.270 nan 0.000 0.479 463 T N 2.472 116.944 114.554 -0.137 0.000 2.751 463 T HA 0.358 4.708 4.350 -0.000 0.000 0.290 463 T C 0.478 175.215 174.700 0.062 0.000 0.919 463 T CA -0.257 61.778 62.100 -0.108 0.000 1.136 463 T CB -0.458 68.202 68.868 -0.347 0.000 0.875 463 T HN 0.392 nan 8.240 nan 0.000 0.532 464 I N -0.224 120.411 120.570 0.109 0.000 2.982 464 I HA 0.878 5.048 4.170 -0.000 0.000 0.312 464 I C -0.099 176.120 176.117 0.170 0.000 1.041 464 I CA -1.054 60.337 61.300 0.152 0.000 1.053 464 I CB 2.238 40.307 38.000 0.116 0.000 1.248 464 I HN 0.436 nan 8.210 nan 0.000 0.471 465 S N 1.565 117.356 115.700 0.151 0.000 2.521 465 S HA 0.693 5.163 4.470 -0.000 0.000 0.295 465 S C 0.041 174.687 174.600 0.076 0.000 1.098 465 S CA -0.451 57.821 58.200 0.119 0.000 0.999 465 S CB 1.677 64.922 63.200 0.075 0.000 1.034 465 S HN 0.925 nan 8.310 nan 0.000 0.483 466 A N 5.652 128.530 122.820 0.096 0.000 2.810 466 A HA 0.289 4.609 4.320 -0.000 0.000 0.247 466 A C 1.485 179.065 177.584 -0.006 0.000 1.576 466 A CA -0.168 51.893 52.037 0.039 0.000 1.294 466 A CB -1.051 17.981 19.000 0.054 0.000 0.976 466 A HN 0.945 nan 8.150 nan 0.000 0.631 467 L N -0.328 120.877 121.223 -0.031 0.000 2.034 467 L HA -0.316 4.024 4.340 -0.000 0.000 0.217 467 L C 2.733 179.574 176.870 -0.049 0.000 1.077 467 L CA 2.314 57.114 54.840 -0.066 0.000 0.769 467 L CB -0.315 41.655 42.059 -0.148 0.000 0.890 467 L HN 0.723 nan 8.230 nan 0.000 0.435 468 K N -0.548 119.827 120.400 -0.041 0.000 2.020 468 K HA -0.213 4.107 4.320 -0.000 0.000 0.212 468 K C 1.938 178.514 176.600 -0.040 0.000 1.050 468 K CA 2.217 58.483 56.287 -0.035 0.000 0.929 468 K CB -0.177 32.305 32.500 -0.031 0.000 0.714 468 K HN 0.251 nan 8.250 nan 0.000 0.443 469 T N 0.529 115.053 114.554 -0.049 0.000 2.708 469 T HA -0.128 4.222 4.350 -0.000 0.000 0.266 469 T C 1.857 176.521 174.700 -0.060 0.000 1.037 469 T CA 2.089 64.149 62.100 -0.068 0.000 1.146 469 T CB -0.569 68.239 68.868 -0.099 0.000 0.865 469 T HN 0.615 nan 8.240 nan 0.000 0.435 470 T N -0.051 114.479 114.554 -0.040 0.000 3.051 470 T HA -0.052 4.298 4.350 -0.000 0.000 0.269 470 T C 1.889 176.586 174.700 -0.004 0.000 1.127 470 T CA 0.834 62.928 62.100 -0.011 0.000 1.107 470 T CB -0.172 68.706 68.868 0.015 0.000 0.898 470 T HN 0.133 nan 8.240 nan 0.000 0.517 471 Q N 1.750 121.540 119.800 -0.018 0.000 2.062 471 Q HA 0.158 4.498 4.340 -0.000 0.000 0.196 471 Q C 2.106 178.097 176.000 -0.014 0.000 0.967 471 Q CA 1.231 57.025 55.803 -0.015 0.000 0.832 471 Q CB -0.294 28.432 28.738 -0.020 0.000 0.899 471 Q HN 0.593 nan 8.270 nan 0.000 0.442 472 K N -0.361 120.026 120.400 -0.021 0.000 2.585 472 K HA -0.116 4.204 4.320 -0.000 0.000 0.194 472 K C 0.391 176.981 176.600 -0.016 0.000 1.037 472 K CA 0.674 56.948 56.287 -0.022 0.000 0.964 472 K CB 0.282 32.763 32.500 -0.031 0.000 0.787 472 K HN 0.156 nan 8.250 nan 0.000 0.488 473 Q N -0.038 119.758 119.800 -0.007 0.000 2.164 473 Q HA 0.185 4.525 4.340 -0.000 0.000 0.226 473 Q C 0.073 176.084 176.000 0.019 0.000 0.813 473 Q CA -0.088 55.723 55.803 0.013 0.000 0.978 473 Q CB 0.640 29.396 28.738 0.031 0.000 1.149 473 Q HN 0.258 nan 8.270 nan 0.000 0.489 474 L N 2.012 123.236 121.223 0.000 0.000 2.483 474 L HA -0.010 4.330 4.340 -0.000 0.000 0.276 474 L C 1.144 177.990 176.870 -0.040 0.000 1.213 474 L CA 0.676 55.508 54.840 -0.013 0.000 0.843 474 L CB 0.176 42.226 42.059 -0.015 0.000 1.107 474 L HN 0.383 nan 8.230 nan 0.000 0.487 475 S N -0.192 115.470 115.700 -0.063 0.000 3.402 475 S HA -0.239 4.231 4.470 -0.000 0.000 0.329 475 S C -0.051 174.413 174.600 -0.228 0.000 1.194 475 S CA 1.413 59.538 58.200 -0.125 0.000 0.951 475 S CB -1.313 61.831 63.200 -0.095 0.000 0.975 475 S HN 0.749 nan 8.310 nan 0.000 0.574 476 K N 0.121 120.431 120.400 -0.149 0.000 2.106 476 K HA 0.795 5.115 4.320 -0.000 0.000 0.246 476 K C -0.271 176.249 176.600 -0.133 0.000 0.987 476 K CA -0.785 55.418 56.287 -0.140 0.000 0.904 476 K CB 0.454 32.962 32.500 0.013 0.000 1.071 476 K HN 0.276 nan 8.250 nan 0.000 0.453 477 F N 1.481 121.554 119.950 0.206 0.000 2.408 477 F HA 0.210 4.737 4.527 -0.000 0.000 0.344 477 F C 0.128 176.138 175.800 0.351 0.000 1.112 477 F CA -0.595 57.570 58.000 0.275 0.000 1.096 477 F CB 0.846 39.960 39.000 0.190 0.000 1.129 477 F HN 0.352 nan 8.300 nan 0.000 0.486 478 W N 7.538 129.133 121.300 0.492 0.000 2.688 478 W HA 0.063 4.723 4.660 0.000 0.000 0.402 478 W C -0.846 175.903 176.519 0.383 0.000 1.188 478 W CA 0.087 57.708 57.345 0.460 0.000 1.561 478 W CB -0.270 29.503 29.460 0.521 0.000 1.653 478 W HN 0.776 nan 8.180 nan 0.000 0.442 479 N N 0.769 119.651 118.700 0.303 0.000 3.106 479 N HA 0.067 4.807 4.740 -0.000 0.000 0.253 479 N C 0.466 176.091 175.510 0.191 0.000 1.506 479 N CA -0.519 52.710 53.050 0.298 0.000 0.876 479 N CB 0.347 38.967 38.487 0.222 0.000 1.452 479 N HN -0.007 nan 8.380 nan 0.000 0.542 480 E N 0.244 120.552 120.200 0.180 0.000 2.169 480 E HA -0.319 4.031 4.350 -0.000 0.000 0.202 480 E C 1.318 177.891 176.600 -0.045 0.000 1.016 480 E CA 2.082 58.508 56.400 0.045 0.000 0.817 480 E CB -0.042 29.700 29.700 0.070 0.000 0.736 480 E HN 0.566 nan 8.360 nan 0.000 0.462 481 K N 0.285 120.687 120.400 0.003 0.000 1.973 481 K HA -0.083 4.237 4.320 -0.000 0.000 0.212 481 K C 2.280 178.848 176.600 -0.053 0.000 1.047 481 K CA 1.652 57.932 56.287 -0.011 0.000 0.937 481 K CB -0.970 31.550 32.500 0.035 0.000 0.721 481 K HN 0.308 nan 8.250 nan 0.000 0.440 482 L N 0.545 121.742 121.223 -0.043 0.000 2.089 482 L HA -0.182 4.158 4.340 -0.000 0.000 0.213 482 L C 2.161 178.930 176.870 -0.167 0.000 1.079 482 L CA 1.433 56.220 54.840 -0.088 0.000 0.758 482 L CB -0.436 41.575 42.059 -0.080 0.000 0.891 482 L HN 0.382 nan 8.230 nan 0.000 0.433 483 L N -0.388 120.651 121.223 -0.306 0.000 1.970 483 L HA -0.262 4.078 4.340 -0.000 0.000 0.212 483 L C 2.529 179.311 176.870 -0.147 0.000 1.071 483 L CA 1.887 56.511 54.840 -0.361 0.000 0.751 483 L CB -0.888 40.678 42.059 -0.821 0.000 0.889 483 L HN 0.336 nan 8.230 nan 0.000 0.432 484 Q N -0.430 119.278 119.800 -0.154 0.000 2.224 484 Q HA -0.192 4.148 4.340 -0.000 0.000 0.203 484 Q C 1.957 177.898 176.000 -0.099 0.000 0.970 484 Q CA 1.725 57.461 55.803 -0.111 0.000 0.865 484 Q CB -0.304 28.377 28.738 -0.095 0.000 0.922 484 Q HN 0.634 nan 8.270 nan 0.000 0.445 485 D N -0.812 119.529 120.400 -0.098 0.000 2.149 485 D HA -0.083 4.557 4.640 -0.000 0.000 0.201 485 D C 1.881 178.104 176.300 -0.127 0.000 0.972 485 D CA 0.529 54.475 54.000 -0.091 0.000 0.835 485 D CB 0.226 40.985 40.800 -0.068 0.000 0.966 485 D HN -0.008 nan 8.370 nan 0.000 0.476 486 V N -0.224 119.582 119.914 -0.179 0.000 2.548 486 V HA -0.204 3.916 4.120 -0.000 0.000 0.249 486 V C 2.367 178.295 176.094 -0.277 0.000 1.055 486 V CA 0.959 63.072 62.300 -0.311 0.000 1.065 486 V CB -0.147 31.288 31.823 -0.646 0.000 0.681 486 V HN 0.378 nan 8.190 nan 0.000 0.462 487 C N 0.085 119.281 119.300 -0.173 0.000 2.453 487 C HA -0.086 4.374 4.460 -0.000 0.000 0.277 487 C C 3.094 178.013 174.990 -0.118 0.000 1.262 487 C CA 0.927 59.877 59.018 -0.114 0.000 1.718 487 C CB -1.180 26.517 27.740 -0.072 0.000 2.031 487 C HN 0.625 nan 8.230 nan 0.000 0.480 488 A N 0.601 123.356 122.820 -0.108 0.000 1.908 488 A HA -0.005 4.315 4.320 -0.000 0.000 0.218 488 A C 2.383 179.908 177.584 -0.099 0.000 1.181 488 A CA 2.171 54.152 52.037 -0.093 0.000 0.627 488 A CB -1.249 17.704 19.000 -0.079 0.000 0.818 488 A HN 0.582 nan 8.150 nan 0.000 0.445 489 G N -0.403 108.328 108.800 -0.115 0.000 2.422 489 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.218 489 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.218 489 G C 1.540 176.367 174.900 -0.122 0.000 1.146 489 G CA 1.051 46.083 45.100 -0.112 0.000 0.769 489 G HN 0.446 nan 8.290 nan 0.000 0.547 490 L N 0.434 121.568 121.223 -0.148 0.000 2.068 490 L HA 0.079 4.419 4.340 -0.000 0.000 0.204 490 L C 3.367 180.144 176.870 -0.156 0.000 1.076 490 L CA 0.852 55.593 54.840 -0.166 0.000 0.753 490 L CB -0.489 41.456 42.059 -0.189 0.000 0.910 490 L HN 0.263 nan 8.230 nan 0.000 0.439 491 A N -0.320 122.419 122.820 -0.135 0.000 2.032 491 A HA -0.264 4.056 4.320 -0.000 0.000 0.221 491 A C 2.241 179.764 177.584 -0.100 0.000 1.165 491 A CA 2.152 54.117 52.037 -0.119 0.000 0.645 491 A CB -0.424 18.515 19.000 -0.101 0.000 0.807 491 A HN 0.569 nan 8.150 nan 0.000 0.453 492 E N -0.745 119.400 120.200 -0.092 0.000 2.094 492 E HA -0.106 4.244 4.350 -0.000 0.000 0.193 492 E C 2.032 178.588 176.600 -0.074 0.000 0.950 492 E CA 0.621 56.976 56.400 -0.074 0.000 0.842 492 E CB -0.306 29.356 29.700 -0.064 0.000 0.816 492 E HN 0.643 nan 8.360 nan 0.000 0.465 493 E N 0.531 120.684 120.200 -0.078 0.000 2.085 493 E HA -0.164 4.186 4.350 -0.000 0.000 0.194 493 E C 1.386 177.940 176.600 -0.078 0.000 0.994 493 E CA 1.064 57.423 56.400 -0.069 0.000 0.801 493 E CB 0.017 29.677 29.700 -0.068 0.000 0.743 493 E HN 0.312 nan 8.360 nan 0.000 0.453 494 L N 2.028 123.182 121.223 -0.115 0.000 2.912 494 L HA 0.190 4.530 4.340 -0.000 0.000 0.240 494 L C 0.359 177.154 176.870 -0.126 0.000 1.262 494 L CA -0.607 54.151 54.840 -0.137 0.000 1.058 494 L CB 0.237 42.155 42.059 -0.235 0.000 1.383 494 L HN 0.044 nan 8.230 nan 0.000 0.512 495 S N 0.658 116.301 115.700 -0.095 0.000 2.563 495 S HA 0.370 4.840 4.470 -0.000 0.000 0.284 495 S C -0.267 174.290 174.600 -0.071 0.000 1.331 495 S CA -0.217 57.934 58.200 -0.082 0.000 1.047 495 S CB 1.019 64.182 63.200 -0.063 0.000 0.859 495 S HN 0.256 nan 8.310 nan 0.000 0.514 496 L N 2.584 123.767 121.223 -0.067 0.000 2.381 496 L HA 0.405 4.745 4.340 -0.000 0.000 0.274 496 L C 0.529 177.374 176.870 -0.042 0.000 0.988 496 L CA -0.761 54.046 54.840 -0.055 0.000 0.824 496 L CB 2.160 44.183 42.059 -0.060 0.000 1.263 496 L HN 0.987 nan 8.230 nan 0.000 0.410 497 S N 2.005 117.684 115.700 -0.035 0.000 2.589 497 S HA 0.226 4.696 4.470 -0.000 0.000 0.265 497 S C -1.959 172.627 174.600 -0.025 0.000 1.342 497 S CA -0.911 57.273 58.200 -0.028 0.000 1.005 497 S CB 0.506 63.691 63.200 -0.024 0.000 0.909 497 S HN 0.450 nan 8.310 nan 0.000 0.555 498 P HA 0.003 nan 4.420 nan 0.000 0.226 498 P C 0.402 177.693 177.300 -0.016 0.000 1.153 498 P CA 0.996 64.085 63.100 -0.017 0.000 0.777 498 P CB -0.089 31.602 31.700 -0.016 0.000 0.794 499 D N -1.450 118.940 120.400 -0.017 0.000 2.559 499 D HA 0.155 4.795 4.640 -0.000 0.000 0.234 499 D C 0.010 176.298 176.300 -0.020 0.000 1.226 499 D CA -0.587 53.403 54.000 -0.016 0.000 0.830 499 D CB -0.163 40.629 40.800 -0.015 0.000 1.028 499 D HN -0.093 nan 8.370 nan 0.000 0.492 500 A N 1.599 124.406 122.820 -0.022 0.000 2.520 500 A HA 0.374 4.694 4.320 -0.000 0.000 0.245 500 A C -2.238 175.330 177.584 -0.027 0.000 1.072 500 A CA -0.836 51.185 52.037 -0.027 0.000 0.761 500 A CB -0.136 18.846 19.000 -0.030 0.000 1.004 500 A HN 0.092 nan 8.150 nan 0.000 0.499 501 P HA 0.346 nan 4.420 nan 0.000 0.265 501 P C 0.950 178.229 177.300 -0.034 0.000 1.222 501 P CA 1.512 64.588 63.100 -0.039 0.000 0.767 501 P CB 0.717 32.381 31.700 -0.061 0.000 0.801 502 G N 2.412 111.199 108.800 -0.021 0.000 2.380 502 G HA2 0.104 4.064 3.960 -0.000 0.000 0.197 502 G HA3 0.104 4.064 3.960 -0.000 0.000 0.197 502 G C 0.581 175.484 174.900 0.005 0.000 1.001 502 G CA 0.269 45.364 45.100 -0.009 0.000 0.668 502 G HN 0.901 nan 8.290 nan 0.000 0.483 503 G N 0.255 109.056 108.800 0.001 0.000 2.601 503 G HA2 0.019 3.979 3.960 -0.000 0.000 0.261 503 G HA3 0.019 3.979 3.960 -0.000 0.000 0.261 503 G C 0.773 175.692 174.900 0.030 0.000 1.289 503 G CA 0.796 45.901 45.100 0.010 0.000 0.920 503 G HN 1.724 nan 8.290 nan 0.000 0.571 504 M N -1.121 118.505 119.600 0.045 0.000 2.302 504 M HA -0.204 4.276 4.480 -0.000 0.000 0.200 504 M C 1.380 177.736 176.300 0.093 0.000 0.366 504 M CA 0.572 55.931 55.300 0.098 0.000 0.440 504 M CB -1.423 31.279 32.600 0.170 0.000 1.475 504 M HN 0.522 nan 8.290 nan 0.000 0.905 505 I N 0.107 120.702 120.570 0.041 0.000 2.142 505 I HA -0.230 3.940 4.170 -0.000 0.000 0.240 505 I C 2.326 178.450 176.117 0.012 0.000 1.078 505 I CA 2.340 63.646 61.300 0.009 0.000 1.343 505 I CB -1.014 36.982 38.000 -0.007 0.000 1.046 505 I HN 0.565 nan 8.210 nan 0.000 0.405 506 E N 0.437 120.657 120.200 0.034 0.000 2.085 506 E HA -0.287 4.063 4.350 -0.000 0.000 0.194 506 E C 2.300 178.950 176.600 0.083 0.000 0.994 506 E CA 1.420 57.843 56.400 0.037 0.000 0.801 506 E CB -0.210 29.514 29.700 0.039 0.000 0.743 506 E HN 0.339 nan 8.360 nan 0.000 0.453 507 F N 1.303 121.218 119.950 -0.059 0.000 2.163 507 F HA 0.043 4.570 4.527 -0.000 0.000 0.297 507 F C 2.214 177.955 175.800 -0.097 0.000 1.094 507 F CA 1.172 59.131 58.000 -0.068 0.000 1.290 507 F CB -0.098 38.874 39.000 -0.047 0.000 1.017 507 F HN -0.132 nan 8.300 nan 0.000 0.483 508 R N -0.108 120.301 120.500 -0.151 0.000 2.115 508 R HA -0.090 4.250 4.340 -0.000 0.000 0.230 508 R C 2.354 178.481 176.300 -0.288 0.000 1.111 508 R CA 1.204 57.133 56.100 -0.286 0.000 0.976 508 R CB -0.224 29.994 30.300 -0.138 0.000 0.870 508 R HN 0.287 nan 8.270 nan 0.000 0.445 509 R N -0.471 119.910 120.500 -0.199 0.000 2.062 509 R HA -0.046 4.294 4.340 -0.000 0.000 0.231 509 R C 2.270 178.434 176.300 -0.227 0.000 1.136 509 R CA 1.782 57.766 56.100 -0.194 0.000 0.948 509 R CB -0.420 29.803 30.300 -0.129 0.000 0.845 509 R HN 0.108 nan 8.270 nan 0.000 0.430 510 T N 1.672 116.104 114.554 -0.203 0.000 2.737 510 T HA -0.134 4.216 4.350 -0.000 0.000 0.269 510 T C 1.776 176.279 174.700 -0.329 0.000 1.040 510 T CA 1.114 63.092 62.100 -0.203 0.000 1.142 510 T CB -0.127 68.672 68.868 -0.114 0.000 0.861 510 T HN 0.129 nan 8.240 nan 0.000 0.456 511 L N 1.017 121.915 121.223 -0.541 0.000 2.056 511 L HA -0.107 4.233 4.340 -0.000 0.000 0.207 511 L C 3.138 179.593 176.870 -0.693 0.000 1.078 511 L CA 1.716 56.054 54.840 -0.837 0.000 0.749 511 L CB -1.273 40.117 42.059 -1.114 0.000 0.901 511 L HN 0.464 nan 8.230 nan 0.000 0.433 512 T N -1.345 112.957 114.554 -0.421 0.000 2.665 512 T HA -0.226 4.124 4.350 -0.000 0.000 0.268 512 T C 1.849 176.534 174.700 -0.025 0.000 1.035 512 T CA 1.285 63.245 62.100 -0.233 0.000 1.151 512 T CB -0.663 67.891 68.868 -0.524 0.000 0.862 512 T HN 0.216 nan 8.240 nan 0.000 0.438 513 L N 0.785 121.949 121.223 -0.097 0.000 2.027 513 L HA -0.028 4.312 4.340 -0.000 0.000 0.206 513 L C 3.234 180.167 176.870 0.104 0.000 1.074 513 L CA 1.407 56.257 54.840 0.016 0.000 0.745 513 L CB -0.821 41.200 42.059 -0.063 0.000 0.898 513 L HN 0.308 nan 8.230 nan 0.000 0.433 514 S N -0.355 115.331 115.700 -0.022 0.000 2.382 514 S HA -0.105 4.365 4.470 -0.000 0.000 0.228 514 S C 1.867 176.554 174.600 0.146 0.000 1.027 514 S CA 1.278 59.508 58.200 0.050 0.000 0.991 514 S CB -0.305 62.852 63.200 -0.071 0.000 0.823 514 S HN 0.288 nan 8.310 nan 0.000 0.469 515 F N 0.047 119.952 119.950 -0.076 0.000 2.146 515 F HA -0.094 4.433 4.527 0.000 0.000 0.298 515 F C 2.169 177.802 175.800 -0.279 0.000 1.096 515 F CA 0.682 58.435 58.000 -0.411 0.000 1.275 515 F CB -0.274 38.579 39.000 -0.246 0.000 1.008 515 F HN 0.213 nan 8.300 nan 0.000 0.480 516 F N 0.599 120.672 119.950 0.205 0.000 2.134 516 F HA -0.278 4.249 4.527 0.000 0.000 0.299 516 F C 2.154 178.179 175.800 0.375 0.000 1.097 516 F CA 1.075 59.256 58.000 0.302 0.000 1.264 516 F CB -0.907 38.266 39.000 0.289 0.000 1.001 516 F HN -0.041 nan 8.300 nan 0.000 0.479 517 F N 1.757 121.719 119.950 0.021 0.000 2.120 517 F HA -0.235 4.292 4.527 0.000 0.000 0.300 517 F C 2.220 178.021 175.800 0.000 0.000 1.095 517 F CA 2.052 60.036 58.000 -0.026 0.000 1.249 517 F CB -0.762 38.254 39.000 0.027 0.000 0.995 517 F HN -0.053 nan 8.300 nan 0.000 0.480 518 K N -1.055 119.254 120.400 -0.151 0.000 2.097 518 K HA -0.190 4.130 4.320 -0.000 0.000 0.205 518 K C 2.128 178.729 176.600 0.001 0.000 1.050 518 K CA 1.507 57.670 56.287 -0.208 0.000 0.938 518 K CB -0.749 31.600 32.500 -0.252 0.000 0.718 518 K HN 0.296 nan 8.250 nan 0.000 0.442 519 F N 1.421 121.317 119.950 -0.090 0.000 2.069 519 F HA -0.292 4.235 4.527 -0.000 0.000 0.298 519 F C 2.259 178.084 175.800 0.043 0.000 1.113 519 F CA 1.279 59.317 58.000 0.064 0.000 1.214 519 F CB -0.812 38.237 39.000 0.081 0.000 0.978 519 F HN 0.033 nan 8.300 nan 0.000 0.474 520 Y N 0.824 120.961 120.300 -0.273 0.000 2.014 520 Y HA -0.310 4.240 4.550 0.000 0.000 0.272 520 Y C 2.320 178.216 175.900 -0.007 0.000 1.164 520 Y CA 2.416 60.446 58.100 -0.117 0.000 1.114 520 Y CB -1.003 37.240 38.460 -0.362 0.000 0.961 520 Y HN 0.130 nan 8.280 nan 0.000 0.489 521 L N -0.746 120.326 121.223 -0.251 0.000 2.013 521 L HA -0.331 4.009 4.340 -0.000 0.000 0.212 521 L C 2.342 179.042 176.870 -0.284 0.000 1.073 521 L CA 2.190 56.826 54.840 -0.340 0.000 0.753 521 L CB -1.107 40.716 42.059 -0.393 0.000 0.890 521 L HN 0.290 nan 8.230 nan 0.000 0.432 522 T N -0.869 113.554 114.554 -0.217 0.000 2.833 522 T HA -0.131 4.219 4.350 -0.000 0.000 0.269 522 T C 1.934 176.428 174.700 -0.344 0.000 1.054 522 T CA 1.167 63.142 62.100 -0.209 0.000 1.135 522 T CB -0.128 68.690 68.868 -0.084 0.000 0.869 522 T HN 0.089 nan 8.240 nan 0.000 0.466 523 V N 1.266 120.927 119.914 -0.422 0.000 2.379 523 V HA -0.039 4.081 4.120 -0.000 0.000 0.245 523 V C 2.448 178.205 176.094 -0.562 0.000 1.044 523 V CA 1.174 63.120 62.300 -0.590 0.000 1.036 523 V CB -0.605 30.733 31.823 -0.809 0.000 0.664 523 V HN 0.441 nan 8.190 nan 0.000 0.453 524 L N 0.004 120.983 121.223 -0.406 0.000 2.079 524 L HA -0.244 4.096 4.340 -0.000 0.000 0.210 524 L C 2.597 179.279 176.870 -0.313 0.000 1.081 524 L CA 1.940 56.590 54.840 -0.317 0.000 0.752 524 L CB -0.579 41.313 42.059 -0.279 0.000 0.896 524 L HN 0.350 nan 8.230 nan 0.000 0.433 525 K N 0.746 120.955 120.400 -0.318 0.000 1.984 525 K HA -0.199 4.121 4.320 -0.000 0.000 0.209 525 K C 2.120 178.506 176.600 -0.358 0.000 1.046 525 K CA 1.455 57.574 56.287 -0.279 0.000 0.934 525 K CB 0.019 32.375 32.500 -0.240 0.000 0.717 525 K HN 0.174 nan 8.250 nan 0.000 0.438 526 K N 0.648 120.728 120.400 -0.533 0.000 2.152 526 K HA -0.136 4.184 4.320 -0.000 0.000 0.206 526 K C 2.180 178.363 176.600 -0.696 0.000 1.048 526 K CA 1.229 57.049 56.287 -0.777 0.000 0.933 526 K CB -0.105 31.527 32.500 -1.447 0.000 0.721 526 K HN 0.210 nan 8.250 nan 0.000 0.447 527 L N 0.573 121.449 121.223 -0.578 0.000 2.023 527 L HA -0.057 4.283 4.340 -0.000 0.000 0.205 527 L C 1.720 178.445 176.870 -0.243 0.000 1.073 527 L CA 0.677 55.297 54.840 -0.368 0.000 0.745 527 L CB -0.879 40.908 42.059 -0.454 0.000 0.900 527 L HN 0.218 nan 8.230 nan 0.000 0.435 528 G N 0.000 108.663 108.800 -0.229 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 45.007 45.100 -0.156 0.000 0.502 528 G HN 0.000 nan 8.290 nan 0.000 0.925