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 3nvv_1_K 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 0.000 177.315 177.300 0.025 0.000 1.155 224 P CA 0.000 63.028 63.100 -0.120 0.000 0.800 224 P CB 0.000 31.611 31.700 -0.148 0.000 0.726 225 K N 0.109 120.568 120.400 0.099 0.000 2.340 225 K HA 0.667 4.987 4.320 0.000 0.000 0.244 225 K C -0.361 176.392 176.600 0.254 0.000 0.973 225 K CA -1.122 55.252 56.287 0.145 0.000 0.828 225 K CB 2.337 34.887 32.500 0.083 0.000 1.226 225 K HN 0.302 nan 8.250 nan 0.000 0.437 226 Q N 2.120 122.013 119.800 0.155 0.000 2.300 226 Q HA 0.115 4.456 4.340 0.000 0.000 0.280 226 Q C -1.110 174.908 176.000 0.029 0.000 1.033 226 Q CA -0.053 55.807 55.803 0.096 0.000 0.903 226 Q CB 0.466 29.225 28.738 0.035 0.000 1.195 226 Q HN 0.535 nan 8.270 nan 0.000 0.386 227 L N 4.006 125.191 121.223 -0.062 0.000 2.342 227 L HA 0.623 4.964 4.340 0.000 0.000 0.271 227 L C -0.244 176.363 176.870 -0.439 0.000 1.008 227 L CA -0.855 53.828 54.840 -0.262 0.000 0.818 227 L CB 1.993 43.857 42.059 -0.325 0.000 1.296 227 L HN 0.629 nan 8.230 nan 0.000 0.427 228 R N 2.090 122.270 120.500 -0.533 0.000 2.480 228 R HA 0.607 4.947 4.340 0.000 0.000 0.306 228 R C -1.837 174.156 176.300 -0.512 0.000 0.958 228 R CA -0.401 55.466 56.100 -0.387 0.000 0.861 228 R CB 1.249 31.454 30.300 -0.157 0.000 1.171 228 R HN 0.419 nan 8.270 nan 0.000 0.445 229 F N 2.146 122.155 119.950 0.099 0.000 2.520 229 F HA 0.399 4.926 4.527 0.000 0.000 0.322 229 F C -0.057 175.779 175.800 0.060 0.000 1.103 229 F CA -0.862 57.160 58.000 0.037 0.000 0.926 229 F CB 2.323 41.284 39.000 -0.065 0.000 1.154 229 F HN 0.322 nan 8.300 nan 0.000 0.453 230 E N 1.433 121.760 120.200 0.211 0.000 2.191 230 E HA 0.539 4.889 4.350 0.000 0.000 0.263 230 E C -0.172 176.484 176.600 0.095 0.000 0.881 230 E CA -0.695 55.780 56.400 0.126 0.000 0.757 230 E CB 2.282 32.031 29.700 0.080 0.000 1.147 230 E HN 0.789 nan 8.360 nan 0.000 0.414 231 G N 1.516 110.365 108.800 0.082 0.000 2.938 231 G HA2 0.123 4.083 3.960 0.000 0.000 0.258 231 G HA3 0.123 4.083 3.960 0.000 0.000 0.258 231 G C 0.394 175.315 174.900 0.036 0.000 1.356 231 G CA -0.418 44.711 45.100 0.048 0.000 1.052 231 G HN 0.500 nan 8.290 nan 0.000 0.550 232 E N -0.539 119.674 120.200 0.022 0.000 2.106 232 E HA -0.062 4.288 4.350 0.000 0.000 0.192 232 E C 2.101 178.711 176.600 0.017 0.000 0.984 232 E CA 0.809 57.218 56.400 0.015 0.000 0.806 232 E CB 0.143 29.846 29.700 0.004 0.000 0.750 232 E HN 0.340 nan 8.360 nan 0.000 0.458 233 R N -0.337 120.177 120.500 0.024 0.000 2.453 233 R HA 0.214 4.554 4.340 0.000 0.000 0.233 233 R C -0.237 176.088 176.300 0.042 0.000 0.895 233 R CA 0.043 56.157 56.100 0.023 0.000 1.028 233 R CB 1.599 31.905 30.300 0.010 0.000 1.255 233 R HN -0.113 nan 8.270 nan 0.000 0.571 234 V N 1.230 121.183 119.914 0.065 0.000 2.735 234 V HA 0.355 4.475 4.120 0.000 0.000 0.310 234 V C -0.314 175.850 176.094 0.117 0.000 1.061 234 V CA -0.730 61.630 62.300 0.099 0.000 0.913 234 V CB 2.251 34.160 31.823 0.145 0.000 1.005 234 V HN -0.001 nan 8.190 nan 0.000 0.428 235 T N 4.232 118.849 114.554 0.105 0.000 2.794 235 T HA 0.411 4.761 4.350 0.000 0.000 0.280 235 T C -1.054 173.754 174.700 0.180 0.000 0.987 235 T CA -0.245 61.925 62.100 0.117 0.000 0.993 235 T CB 1.151 70.032 68.868 0.022 0.000 0.939 235 T HN 0.690 nan 8.240 nan 0.000 0.449 236 W N 5.183 126.499 121.300 0.028 0.000 2.532 236 W HA 0.641 5.301 4.660 0.000 0.000 0.321 236 W C -2.105 174.385 176.519 -0.048 0.000 1.037 236 W CA -1.450 55.915 57.345 0.034 0.000 1.220 236 W CB 0.628 30.183 29.460 0.159 0.000 1.361 236 W HN 0.515 nan 8.180 nan 0.000 0.468 237 I N 5.033 125.539 120.570 -0.106 0.000 2.418 237 I HA 0.058 4.228 4.170 0.000 0.000 0.287 237 I C -0.128 175.857 176.117 -0.220 0.000 1.008 237 I CA -0.729 60.507 61.300 -0.107 0.000 1.104 237 I CB 2.122 40.046 38.000 -0.126 0.000 1.264 237 I HN 0.275 nan 8.210 nan 0.000 0.438 238 Q N 5.446 125.186 119.800 -0.100 0.000 2.389 238 Q HA 0.511 4.851 4.340 0.000 0.000 0.244 238 Q C -0.339 175.531 176.000 -0.217 0.000 1.056 238 Q CA -0.317 55.346 55.803 -0.233 0.000 0.908 238 Q CB 1.117 29.636 28.738 -0.364 0.000 1.273 238 Q HN 0.724 nan 8.270 nan 0.000 0.471 239 A N 2.815 125.529 122.820 -0.176 0.000 2.450 239 A HA 0.318 4.638 4.320 0.000 0.000 0.255 239 A C 0.887 178.514 177.584 0.071 0.000 1.096 239 A CA 0.249 52.255 52.037 -0.051 0.000 0.778 239 A CB 0.369 19.333 19.000 -0.059 0.000 1.031 239 A HN 0.945 nan 8.150 nan 0.000 0.494 240 S N 1.184 116.982 115.700 0.164 0.000 2.470 240 S HA 0.143 4.613 4.470 0.000 0.000 0.222 240 S C 0.827 175.534 174.600 0.178 0.000 1.024 240 S CA 0.774 59.153 58.200 0.298 0.000 0.931 240 S CB -0.362 63.007 63.200 0.282 0.000 0.791 240 S HN 1.320 nan 8.310 nan 0.000 0.513 241 T N -1.448 113.167 114.554 0.102 0.000 2.901 241 T HA 0.625 4.975 4.350 0.000 0.000 0.293 241 T C 0.518 175.241 174.700 0.040 0.000 1.084 241 T CA -0.772 61.367 62.100 0.066 0.000 1.008 241 T CB 1.345 70.241 68.868 0.046 0.000 1.170 241 T HN -0.040 nan 8.240 nan 0.000 0.509 242 L N 1.248 122.488 121.223 0.028 0.000 2.042 242 L HA -0.014 4.326 4.340 0.000 0.000 0.210 242 L C 2.331 179.203 176.870 0.004 0.000 1.076 242 L CA 1.937 56.784 54.840 0.012 0.000 0.749 242 L CB -0.991 41.071 42.059 0.006 0.000 0.893 242 L HN 0.738 nan 8.230 nan 0.000 0.432 243 K N 0.035 120.440 120.400 0.007 0.000 2.009 243 K HA -0.199 4.122 4.320 0.000 0.000 0.210 243 K C 1.947 178.548 176.600 0.002 0.000 1.049 243 K CA 1.983 58.272 56.287 0.003 0.000 0.929 243 K CB -1.070 31.433 32.500 0.005 0.000 0.714 243 K HN 0.476 nan 8.250 nan 0.000 0.440 244 E N 0.801 121.006 120.200 0.008 0.000 2.058 244 E HA -0.186 4.164 4.350 0.000 0.000 0.194 244 E C 2.018 178.615 176.600 -0.004 0.000 0.997 244 E CA 1.095 57.498 56.400 0.006 0.000 0.801 244 E CB -0.278 29.431 29.700 0.015 0.000 0.746 244 E HN 0.129 nan 8.360 nan 0.000 0.450 245 L N 1.073 122.290 121.223 -0.010 0.000 1.990 245 L HA -0.217 4.123 4.340 0.000 0.000 0.213 245 L C 2.054 178.911 176.870 -0.022 0.000 1.072 245 L CA 1.729 56.554 54.840 -0.026 0.000 0.755 245 L CB -0.431 41.611 42.059 -0.028 0.000 0.889 245 L HN 0.131 nan 8.230 nan 0.000 0.432 246 L N -0.861 120.352 121.223 -0.017 0.000 2.056 246 L HA -0.182 4.158 4.340 0.000 0.000 0.207 246 L C 2.354 179.213 176.870 -0.018 0.000 1.078 246 L CA 1.230 56.059 54.840 -0.018 0.000 0.749 246 L CB -0.995 41.054 42.059 -0.016 0.000 0.901 246 L HN 0.299 nan 8.230 nan 0.000 0.433 247 D N 0.535 120.927 120.400 -0.014 0.000 2.092 247 D HA -0.189 4.451 4.640 0.000 0.000 0.193 247 D C 2.392 178.684 176.300 -0.014 0.000 0.994 247 D CA 1.379 55.369 54.000 -0.016 0.000 0.828 247 D CB -0.295 40.499 40.800 -0.009 0.000 0.963 247 D HN 0.245 nan 8.370 nan 0.000 0.450 248 L N 0.301 121.530 121.223 0.011 0.000 2.042 248 L HA -0.195 4.145 4.340 0.000 0.000 0.210 248 L C 2.360 179.263 176.870 0.055 0.000 1.076 248 L CA 1.061 55.941 54.840 0.066 0.000 0.749 248 L CB -0.299 41.788 42.059 0.047 0.000 0.893 248 L HN -0.048 nan 8.230 nan 0.000 0.432 249 K N 0.227 120.630 120.400 0.006 0.000 2.211 249 K HA -0.075 4.245 4.320 0.000 0.000 0.203 249 K C 1.909 178.497 176.600 -0.021 0.000 1.050 249 K CA 1.286 57.569 56.287 -0.007 0.000 0.945 249 K CB -0.160 32.324 32.500 -0.026 0.000 0.732 249 K HN 0.270 nan 8.250 nan 0.000 0.451 250 A N 0.095 122.893 122.820 -0.038 0.000 1.898 250 A HA -0.097 4.223 4.320 0.000 0.000 0.214 250 A C 1.992 179.514 177.584 -0.103 0.000 1.183 250 A CA 1.145 53.148 52.037 -0.056 0.000 0.622 250 A CB -0.376 18.594 19.000 -0.050 0.000 0.824 250 A HN 0.407 nan 8.150 nan 0.000 0.444 251 Q N -0.656 119.045 119.800 -0.165 0.000 2.172 251 Q HA -0.054 4.286 4.340 0.000 0.000 0.200 251 Q C -0.120 175.528 176.000 -0.586 0.000 0.964 251 Q CA 1.055 56.631 55.803 -0.378 0.000 0.855 251 Q CB 0.062 28.526 28.738 -0.456 0.000 0.918 251 Q HN 0.743 nan 8.270 nan 0.000 0.444 252 H N -1.220 117.835 119.070 -0.026 0.000 2.448 252 H HA 0.191 4.747 4.556 0.000 0.000 0.237 252 H C -2.108 173.201 175.328 -0.032 0.000 1.391 252 H CA -1.906 54.127 56.048 -0.025 0.000 1.477 252 H CB 1.132 30.877 29.762 -0.028 0.000 1.520 252 H HN 0.095 nan 8.280 nan 0.000 0.502 253 P HA -0.131 nan 4.420 nan 0.000 0.218 253 P C 1.515 178.820 177.300 0.010 0.000 1.149 253 P CA 0.997 64.102 63.100 0.007 0.000 0.817 253 P CB 0.604 32.299 31.700 -0.007 0.000 0.785 254 E N -0.149 120.070 120.200 0.032 0.000 2.347 254 E HA 0.021 4.371 4.350 0.000 0.000 0.196 254 E C 0.447 177.052 176.600 0.008 0.000 1.008 254 E CA -0.219 56.198 56.400 0.029 0.000 0.852 254 E CB -0.243 29.491 29.700 0.057 0.000 0.783 254 E HN 0.069 nan 8.360 nan 0.000 0.505 255 A N 1.667 124.491 122.820 0.006 0.000 2.561 255 A HA -0.016 4.304 4.320 0.000 0.000 0.234 255 A C 0.059 177.569 177.584 -0.123 0.000 1.055 255 A CA 0.393 52.403 52.037 -0.046 0.000 0.756 255 A CB 0.328 19.305 19.000 -0.040 0.000 0.986 255 A HN -0.014 nan 8.150 nan 0.000 0.505 256 K N 1.944 122.228 120.400 -0.193 0.000 2.183 256 K HA 0.349 4.670 4.320 0.000 0.000 0.274 256 K C -0.678 175.757 176.600 -0.274 0.000 1.009 256 K CA -0.207 55.898 56.287 -0.304 0.000 0.888 256 K CB 1.353 33.541 32.500 -0.520 0.000 1.078 256 K HN 0.621 nan 8.250 nan 0.000 0.459 257 L N 4.138 125.218 121.223 -0.239 0.000 2.302 257 L HA 0.210 4.550 4.340 0.000 0.000 0.285 257 L C -0.180 176.558 176.870 -0.220 0.000 1.090 257 L CA -0.738 53.967 54.840 -0.224 0.000 0.866 257 L CB 0.684 42.650 42.059 -0.154 0.000 1.244 257 L HN 0.120 nan 8.230 nan 0.000 0.435 258 V N 4.850 124.587 119.914 -0.294 0.000 2.432 258 V HA 0.173 4.293 4.120 0.000 0.000 0.275 258 V C 0.823 176.833 176.094 -0.141 0.000 1.043 258 V CA -0.117 62.057 62.300 -0.209 0.000 0.925 258 V CB 1.912 33.597 31.823 -0.230 0.000 0.985 258 V HN 0.543 nan 8.190 nan 0.000 0.466 259 V N 4.092 123.980 119.914 -0.044 0.000 3.204 259 V HA 0.236 4.356 4.120 0.000 0.000 0.218 259 V C 2.083 178.215 176.094 0.064 0.000 1.159 259 V CA 1.247 63.551 62.300 0.008 0.000 1.282 259 V CB -0.558 31.268 31.823 0.005 0.000 1.225 259 V HN 0.857 nan 8.190 nan 0.000 0.509 260 G N -0.647 108.190 108.800 0.061 0.000 2.623 260 G HA2 -0.121 3.839 3.960 0.000 0.000 0.214 260 G HA3 -0.121 3.839 3.960 0.000 0.000 0.214 260 G C 0.800 175.757 174.900 0.095 0.000 1.138 260 G CA 0.862 46.010 45.100 0.079 0.000 0.794 260 G HN 0.628 nan 8.290 nan 0.000 0.535 261 N N -0.643 118.113 118.700 0.093 0.000 2.828 261 N HA -0.235 4.505 4.740 0.000 0.000 0.248 261 N C 1.469 177.043 175.510 0.106 0.000 1.044 261 N CA 1.901 55.017 53.050 0.111 0.000 0.851 261 N CB -1.647 36.931 38.487 0.152 0.000 1.136 261 N HN 0.414 nan 8.380 nan 0.000 0.572 262 T N -4.221 110.388 114.554 0.093 0.000 3.085 262 T HA 0.090 4.440 4.350 0.000 0.000 0.263 262 T C 1.337 176.091 174.700 0.090 0.000 1.127 262 T CA 1.298 63.454 62.100 0.093 0.000 1.103 262 T CB 0.254 69.176 68.868 0.091 0.000 0.921 262 T HN 0.364 nan 8.240 nan 0.000 0.510 263 E N 0.720 120.972 120.200 0.085 0.000 2.207 263 E HA 0.213 4.563 4.350 0.000 0.000 0.197 263 E C 1.910 178.581 176.600 0.119 0.000 0.914 263 E CA -0.001 56.450 56.400 0.085 0.000 0.914 263 E CB -0.295 29.439 29.700 0.056 0.000 0.893 263 E HN 0.258 nan 8.360 nan 0.000 0.479 264 I N 1.377 122.008 120.570 0.102 0.000 2.264 264 I HA -0.108 4.062 4.170 0.000 0.000 0.248 264 I C 2.270 178.522 176.117 0.225 0.000 1.111 264 I CA 1.733 63.125 61.300 0.154 0.000 1.382 264 I CB -1.568 36.464 38.000 0.055 0.000 1.060 264 I HN 0.318 nan 8.210 nan 0.000 0.418 265 G N 0.929 109.837 108.800 0.179 0.000 2.422 265 G HA2 -0.162 3.798 3.960 0.000 0.000 0.218 265 G HA3 -0.162 3.798 3.960 0.000 0.000 0.218 265 G C 1.613 176.633 174.900 0.200 0.000 1.140 265 G CA 0.222 45.425 45.100 0.171 0.000 0.775 265 G HN 0.210 nan 8.290 nan 0.000 0.545 266 I N 1.002 121.713 120.570 0.235 0.000 2.233 266 I HA -0.038 4.132 4.170 0.000 0.000 0.243 266 I C 2.540 178.841 176.117 0.307 0.000 1.093 266 I CA 0.852 62.354 61.300 0.337 0.000 1.380 266 I CB -1.249 36.882 38.000 0.219 0.000 1.067 266 I HN 0.317 nan 8.210 nan 0.000 0.413 267 E N 0.485 120.832 120.200 0.246 0.000 2.085 267 E HA -0.213 4.137 4.350 0.000 0.000 0.194 267 E C 2.298 178.986 176.600 0.148 0.000 0.994 267 E CA 1.313 57.854 56.400 0.236 0.000 0.801 267 E CB -0.126 29.783 29.700 0.349 0.000 0.743 267 E HN 0.442 nan 8.360 nan 0.000 0.453 268 M N 0.256 119.943 119.600 0.144 0.000 2.200 268 M HA -0.104 4.376 4.480 0.000 0.000 0.265 268 M C 2.387 178.661 176.300 -0.045 0.000 1.066 268 M CA 1.133 56.440 55.300 0.012 0.000 1.127 268 M CB -0.011 32.628 32.600 0.064 0.000 1.379 268 M HN -0.069 nan 8.290 nan 0.000 0.420 269 K N 0.203 120.568 120.400 -0.058 0.000 2.067 269 K HA -0.034 4.286 4.320 0.000 0.000 0.203 269 K C 1.301 177.668 176.600 -0.388 0.000 1.048 269 K CA 1.320 57.427 56.287 -0.301 0.000 0.954 269 K CB 0.174 32.370 32.500 -0.507 0.000 0.737 269 K HN 0.160 nan 8.250 nan 0.000 0.444 270 F N 0.315 120.280 119.950 0.024 0.000 2.678 270 F HA 0.229 4.756 4.527 0.000 0.000 0.291 270 F C 1.424 177.236 175.800 0.020 0.000 1.123 270 F CA 0.129 58.142 58.000 0.022 0.000 1.395 270 F CB 0.581 39.598 39.000 0.030 0.000 1.121 270 F HN -0.177 nan 8.300 nan 0.000 0.592 271 K N -0.187 120.318 120.400 0.175 0.000 2.358 271 K HA 0.115 4.435 4.320 0.000 0.000 0.200 271 K C -0.217 176.401 176.600 0.031 0.000 1.030 271 K CA -0.024 56.328 56.287 0.109 0.000 1.097 271 K CB 0.067 32.642 32.500 0.125 0.000 0.862 271 K HN -0.067 nan 8.250 nan 0.000 0.534 272 N N 2.791 121.486 118.700 -0.009 0.000 2.714 272 N HA -0.165 4.575 4.740 0.000 0.000 0.252 272 N C -0.857 174.583 175.510 -0.116 0.000 1.014 272 N CA 0.954 53.967 53.050 -0.062 0.000 0.735 272 N CB -0.785 37.677 38.487 -0.043 0.000 0.924 272 N HN 0.307 nan 8.380 nan 0.000 0.540 273 Q N -0.016 119.670 119.800 -0.189 0.000 2.230 273 Q HA 0.514 4.854 4.340 0.000 0.000 0.248 273 Q C 0.086 175.758 176.000 -0.545 0.000 0.915 273 Q CA -0.573 54.989 55.803 -0.403 0.000 0.900 273 Q CB 1.859 30.256 28.738 -0.568 0.000 1.229 273 Q HN 0.358 nan 8.270 nan 0.000 0.439 274 L N 2.403 123.281 121.223 -0.576 0.000 2.349 274 L HA 0.464 4.804 4.340 0.000 0.000 0.278 274 L C -1.636 174.950 176.870 -0.473 0.000 0.996 274 L CA -0.181 54.398 54.840 -0.434 0.000 0.825 274 L CB 0.728 42.674 42.059 -0.188 0.000 1.243 274 L HN 0.445 nan 8.230 nan 0.000 0.412 275 F N 6.805 126.766 119.950 0.018 0.000 2.311 275 F HA 0.444 4.971 4.527 0.000 0.000 0.371 275 F C -1.448 174.357 175.800 0.008 0.000 1.083 275 F CA -1.509 56.496 58.000 0.009 0.000 1.113 275 F CB 0.968 39.970 39.000 0.003 0.000 1.349 275 F HN 0.463 nan 8.300 nan 0.000 0.470 276 P HA -0.089 nan 4.420 nan 0.000 0.230 276 P C 0.038 177.373 177.300 0.059 0.000 1.158 276 P CA 0.875 64.022 63.100 0.077 0.000 0.769 276 P CB 0.231 31.959 31.700 0.046 0.000 0.807 277 M N -0.056 119.576 119.600 0.053 0.000 2.151 277 M HA 0.418 4.898 4.480 0.000 0.000 0.290 277 M C -1.688 174.578 176.300 -0.056 0.000 0.965 277 M CA -0.707 54.572 55.300 -0.036 0.000 0.930 277 M CB 1.160 33.698 32.600 -0.104 0.000 1.560 277 M HN -0.322 nan 8.290 nan 0.000 0.438 278 I N 5.740 126.246 120.570 -0.107 0.000 2.509 278 I HA 0.537 4.707 4.170 0.000 0.000 0.293 278 I C -1.041 174.810 176.117 -0.443 0.000 1.020 278 I CA -0.662 60.477 61.300 -0.269 0.000 1.088 278 I CB 2.031 39.854 38.000 -0.296 0.000 1.267 278 I HN 0.676 nan 8.210 nan 0.000 0.430 279 I N 5.496 125.788 120.570 -0.462 0.000 2.389 279 I HA 0.273 4.443 4.170 0.000 0.000 0.288 279 I C -0.541 175.232 176.117 -0.574 0.000 0.999 279 I CA -0.506 60.513 61.300 -0.468 0.000 1.129 279 I CB 1.787 39.631 38.000 -0.260 0.000 1.288 279 I HN 0.517 nan 8.210 nan 0.000 0.444 280 C N 9.250 128.127 119.300 -0.704 0.000 2.246 280 C HA 0.477 4.937 4.460 0.000 0.000 0.329 280 C C -1.379 173.433 174.990 -0.296 0.000 1.221 280 C CA -1.455 57.256 59.018 -0.511 0.000 1.697 280 C CB 0.171 27.651 27.740 -0.432 0.000 2.312 280 C HN 0.612 nan 8.230 nan 0.000 0.509 281 P HA 0.156 nan 4.420 nan 0.000 0.261 281 P C 0.926 178.207 177.300 -0.032 0.000 1.352 281 P CA 0.376 63.414 63.100 -0.103 0.000 0.891 281 P CB 0.115 31.768 31.700 -0.078 0.000 1.383 282 A N -0.641 122.150 122.820 -0.048 0.000 2.070 282 A HA -0.123 4.197 4.320 0.000 0.000 0.220 282 A C 1.605 179.322 177.584 0.222 0.000 1.159 282 A CA 0.946 53.019 52.037 0.059 0.000 0.656 282 A CB -1.385 17.653 19.000 0.064 0.000 0.800 282 A HN 0.185 nan 8.150 nan 0.000 0.453 283 W N -0.177 121.151 121.300 0.047 0.000 2.658 283 W HA 0.271 4.931 4.660 0.000 0.000 0.263 283 W C 0.397 176.930 176.519 0.023 0.000 1.274 283 W CA -0.837 56.533 57.345 0.041 0.000 1.343 283 W CB -0.705 28.786 29.460 0.050 0.000 1.106 283 W HN 0.091 nan 8.180 nan 0.000 0.615 284 I N 3.454 124.164 120.570 0.233 0.000 2.581 284 I HA -0.073 4.097 4.170 0.000 0.000 0.285 284 I C -1.070 175.101 176.117 0.091 0.000 1.129 284 I CA -1.034 60.345 61.300 0.132 0.000 1.397 284 I CB 0.591 38.638 38.000 0.078 0.000 1.399 284 I HN -0.338 nan 8.210 nan 0.000 0.537 285 P HA -0.174 nan 4.420 nan 0.000 0.216 285 P C 1.103 178.417 177.300 0.024 0.000 1.150 285 P CA 1.189 64.313 63.100 0.040 0.000 0.837 285 P CB 0.249 31.963 31.700 0.023 0.000 0.786 286 E N -0.726 119.485 120.200 0.018 0.000 2.153 286 E HA -0.108 4.242 4.350 0.000 0.000 0.194 286 E C 1.734 178.336 176.600 0.002 0.000 0.988 286 E CA 0.831 57.232 56.400 0.002 0.000 0.811 286 E CB -0.799 28.900 29.700 -0.001 0.000 0.746 286 E HN 0.234 nan 8.360 nan 0.000 0.466 287 L N 0.687 121.920 121.223 0.017 0.000 2.599 287 L HA 0.043 4.383 4.340 0.000 0.000 0.230 287 L C 1.072 177.960 176.870 0.030 0.000 1.141 287 L CA 0.384 55.234 54.840 0.018 0.000 0.877 287 L CB 0.029 42.100 42.059 0.020 0.000 1.009 287 L HN 0.177 nan 8.230 nan 0.000 0.447 288 N N -0.208 118.512 118.700 0.033 0.000 2.171 288 N HA 0.149 4.889 4.740 0.000 0.000 0.212 288 N C 0.438 175.962 175.510 0.023 0.000 1.184 288 N CA 0.012 53.087 53.050 0.041 0.000 0.888 288 N CB 1.086 39.605 38.487 0.054 0.000 1.038 288 N HN 0.054 nan 8.380 nan 0.000 0.517 289 A N 1.292 124.110 122.820 -0.004 0.000 2.409 289 A HA 0.417 4.737 4.320 0.000 0.000 0.262 289 A C 0.234 177.761 177.584 -0.096 0.000 1.113 289 A CA -0.057 51.956 52.037 -0.040 0.000 0.790 289 A CB 0.520 19.492 19.000 -0.048 0.000 1.046 289 A HN -0.045 nan 8.150 nan 0.000 0.496 290 V N 2.950 122.782 119.914 -0.138 0.000 2.347 290 V HA 0.448 4.569 4.120 0.000 0.000 0.280 290 V C -0.147 175.765 176.094 -0.304 0.000 1.021 290 V CA -0.315 61.790 62.300 -0.326 0.000 0.847 290 V CB 1.048 32.694 31.823 -0.294 0.000 0.990 290 V HN 0.993 nan 8.190 nan 0.000 0.444 291 E N 3.339 123.291 120.200 -0.413 0.000 2.218 291 E HA 0.372 4.722 4.350 0.000 0.000 0.263 291 E C -0.866 175.534 176.600 -0.334 0.000 0.879 291 E CA -0.486 55.763 56.400 -0.252 0.000 0.762 291 E CB 0.957 30.558 29.700 -0.164 0.000 1.166 291 E HN 0.717 nan 8.360 nan 0.000 0.415 292 H N 3.492 122.477 119.070 -0.142 0.000 2.705 292 H HA 0.418 4.974 4.556 0.000 0.000 0.291 292 H C 0.192 175.517 175.328 -0.004 0.000 1.085 292 H CA -0.225 55.779 56.048 -0.073 0.000 1.357 292 H CB 1.278 31.029 29.762 -0.020 0.000 1.419 292 H HN 0.632 nan 8.280 nan 0.000 0.462 293 G N 2.948 111.806 108.800 0.095 0.000 2.705 293 G HA2 0.191 4.151 3.960 0.000 0.000 0.299 293 G HA3 0.191 4.151 3.960 0.000 0.000 0.299 293 G C -1.314 173.707 174.900 0.201 0.000 1.315 293 G CA -1.272 43.885 45.100 0.096 0.000 1.045 293 G HN 0.281 nan 8.290 nan 0.000 0.517 294 P HA -0.110 nan 4.420 nan 0.000 0.216 294 P C 1.018 178.455 177.300 0.227 0.000 1.150 294 P CA 1.281 64.460 63.100 0.131 0.000 0.837 294 P CB 0.487 32.222 31.700 0.058 0.000 0.786 295 E N -0.213 120.098 120.200 0.184 0.000 2.389 295 E HA 0.207 4.557 4.350 0.000 0.000 0.199 295 E C 0.764 177.415 176.600 0.085 0.000 0.978 295 E CA 0.386 56.878 56.400 0.153 0.000 0.912 295 E CB 0.558 30.282 29.700 0.041 0.000 0.907 295 E HN 0.192 nan 8.360 nan 0.000 0.494 296 G N 0.178 108.935 108.800 -0.071 0.000 2.428 296 G HA2 0.328 4.288 3.960 0.000 0.000 0.304 296 G HA3 0.328 4.288 3.960 0.000 0.000 0.304 296 G C -1.579 173.083 174.900 -0.397 0.000 1.303 296 G CA -0.870 43.938 45.100 -0.488 0.000 0.825 296 G HN 0.040 nan 8.290 nan 0.000 0.484 297 I N 1.441 121.767 120.570 -0.406 0.000 2.362 297 I HA 0.457 4.627 4.170 0.000 0.000 0.289 297 I C 0.244 176.035 176.117 -0.543 0.000 0.994 297 I CA -0.625 60.343 61.300 -0.554 0.000 1.158 297 I CB 1.839 39.387 38.000 -0.755 0.000 1.315 297 I HN 0.358 nan 8.210 nan 0.000 0.451 298 S N 6.530 121.889 115.700 -0.569 0.000 2.457 298 S HA 0.616 5.087 4.470 0.000 0.000 0.289 298 S C -0.852 173.394 174.600 -0.588 0.000 1.163 298 S CA -0.343 57.610 58.200 -0.412 0.000 1.078 298 S CB 0.223 63.270 63.200 -0.256 0.000 0.987 298 S HN 0.317 nan 8.310 nan 0.000 0.482 299 F N 2.638 122.462 119.950 -0.210 0.000 2.482 299 F HA 0.515 5.042 4.527 0.000 0.000 0.331 299 F C 1.178 176.896 175.800 -0.137 0.000 1.115 299 F CA -0.745 57.150 58.000 -0.174 0.000 0.955 299 F CB 1.419 40.312 39.000 -0.178 0.000 1.136 299 F HN 0.703 nan 8.300 nan 0.000 0.452 300 G N 0.928 109.763 108.800 0.057 0.000 2.484 300 G HA2 0.305 4.265 3.960 0.000 0.000 0.235 300 G HA3 0.305 4.265 3.960 0.000 0.000 0.235 300 G C 0.814 175.734 174.900 0.034 0.000 1.282 300 G CA 0.024 45.138 45.100 0.023 0.000 0.857 300 G HN 0.960 nan 8.290 nan 0.000 0.571 301 A N 1.841 124.664 122.820 0.005 0.000 2.121 301 A HA 0.235 4.555 4.320 0.000 0.000 0.218 301 A C 2.426 180.013 177.584 0.004 0.000 1.154 301 A CA 1.991 54.025 52.037 -0.005 0.000 0.679 301 A CB -0.129 18.863 19.000 -0.014 0.000 0.795 301 A HN 1.297 nan 8.150 nan 0.000 0.458 302 A N -1.592 121.238 122.820 0.015 0.000 2.275 302 A HA 0.281 4.601 4.320 0.000 0.000 0.212 302 A C 0.790 178.392 177.584 0.029 0.000 1.201 302 A CA -0.076 51.974 52.037 0.022 0.000 0.843 302 A CB -0.822 18.197 19.000 0.031 0.000 0.873 302 A HN 0.429 nan 8.150 nan 0.000 0.492 303 C N 1.764 121.082 119.300 0.031 0.000 2.633 303 C HA 0.419 4.879 4.460 0.000 0.000 0.415 303 C C 1.427 176.409 174.990 -0.014 0.000 1.393 303 C CA -0.420 58.617 59.018 0.031 0.000 1.700 303 C CB -1.163 26.625 27.740 0.079 0.000 2.541 303 C HN 0.652 nan 8.230 nan 0.000 0.603 304 A N 4.353 127.169 122.820 -0.008 0.000 2.425 304 A HA 0.327 4.647 4.320 0.000 0.000 0.242 304 A C 1.146 178.677 177.584 -0.089 0.000 1.077 304 A CA -0.288 51.733 52.037 -0.027 0.000 0.781 304 A CB 0.156 19.153 19.000 -0.005 0.000 1.020 304 A HN 0.956 nan 8.150 nan 0.000 0.494 305 L N 1.786 122.942 121.223 -0.112 0.000 2.131 305 L HA -0.203 4.137 4.340 0.000 0.000 0.210 305 L C 2.783 179.534 176.870 -0.198 0.000 1.092 305 L CA 1.792 56.509 54.840 -0.205 0.000 0.759 305 L CB -0.480 41.413 42.059 -0.276 0.000 0.903 305 L HN 0.968 nan 8.230 nan 0.000 0.435 306 S N -1.635 113.990 115.700 -0.125 0.000 2.402 306 S HA -0.119 4.351 4.470 0.000 0.000 0.229 306 S C 2.038 176.587 174.600 -0.085 0.000 1.021 306 S CA 1.173 59.312 58.200 -0.100 0.000 0.974 306 S CB -0.234 62.931 63.200 -0.058 0.000 0.800 306 S HN 0.323 nan 8.310 nan 0.000 0.484 307 S N 1.476 117.135 115.700 -0.068 0.000 2.387 307 S HA 0.042 4.512 4.470 0.000 0.000 0.226 307 S C 1.956 176.530 174.600 -0.042 0.000 1.026 307 S CA 1.004 59.191 58.200 -0.023 0.000 0.972 307 S CB -0.502 62.710 63.200 0.020 0.000 0.814 307 S HN 0.429 nan 8.310 nan 0.000 0.477 308 V N 1.945 121.733 119.914 -0.210 0.000 2.295 308 V HA -0.208 3.912 4.120 0.000 0.000 0.246 308 V C 2.481 178.396 176.094 -0.299 0.000 1.049 308 V CA 2.042 64.035 62.300 -0.511 0.000 1.024 308 V CB -0.659 30.715 31.823 -0.747 0.000 0.648 308 V HN 0.506 nan 8.190 nan 0.000 0.447 309 E N 0.365 120.429 120.200 -0.227 0.000 2.038 309 E HA -0.301 4.049 4.350 0.000 0.000 0.195 309 E C 2.371 178.916 176.600 -0.093 0.000 1.000 309 E CA 1.864 58.166 56.400 -0.163 0.000 0.803 309 E CB -0.185 29.419 29.700 -0.159 0.000 0.750 309 E HN 0.507 nan 8.360 nan 0.000 0.448 310 K N -0.495 119.868 120.400 -0.062 0.000 2.057 310 K HA -0.130 4.190 4.320 0.000 0.000 0.207 310 K C 2.072 178.679 176.600 0.010 0.000 1.049 310 K CA 1.787 58.061 56.287 -0.022 0.000 0.931 310 K CB -0.105 32.388 32.500 -0.011 0.000 0.714 310 K HN 0.151 nan 8.250 nan 0.000 0.440 311 T N 1.745 116.329 114.554 0.049 0.000 2.788 311 T HA -0.108 4.242 4.350 0.000 0.000 0.268 311 T C 1.639 176.362 174.700 0.040 0.000 1.044 311 T CA 0.809 62.971 62.100 0.104 0.000 1.139 311 T CB -0.009 69.016 68.868 0.262 0.000 0.867 311 T HN 0.051 nan 8.240 nan 0.000 0.454 312 L N 0.540 121.746 121.223 -0.028 0.000 2.095 312 L HA 0.210 4.550 4.340 0.000 0.000 0.204 312 L C 2.273 179.127 176.870 -0.026 0.000 1.080 312 L CA 1.179 55.941 54.840 -0.131 0.000 0.759 312 L CB -1.185 40.766 42.059 -0.179 0.000 0.914 312 L HN 0.261 nan 8.230 nan 0.000 0.439 313 L N -0.796 120.419 121.223 -0.013 0.000 2.079 313 L HA -0.244 4.096 4.340 0.000 0.000 0.210 313 L C 2.423 179.310 176.870 0.029 0.000 1.081 313 L CA 1.247 56.093 54.840 0.011 0.000 0.752 313 L CB -0.371 41.683 42.059 -0.008 0.000 0.896 313 L HN 0.341 nan 8.230 nan 0.000 0.433 314 E N -0.211 120.005 120.200 0.027 0.000 2.072 314 E HA -0.181 4.169 4.350 0.000 0.000 0.191 314 E C 2.322 178.956 176.600 0.057 0.000 0.985 314 E CA 1.021 57.441 56.400 0.035 0.000 0.801 314 E CB -0.152 29.566 29.700 0.031 0.000 0.750 314 E HN 0.499 nan 8.360 nan 0.000 0.452 315 A N 0.880 123.750 122.820 0.082 0.000 1.902 315 A HA -0.136 4.184 4.320 0.000 0.000 0.217 315 A C 2.463 180.168 177.584 0.201 0.000 1.181 315 A CA 1.054 53.186 52.037 0.159 0.000 0.623 315 A CB -0.609 18.487 19.000 0.160 0.000 0.818 315 A HN 0.122 nan 8.150 nan 0.000 0.443 316 V N -0.282 119.741 119.914 0.181 0.000 2.407 316 V HA -0.214 3.906 4.120 0.000 0.000 0.248 316 V C 2.943 179.099 176.094 0.103 0.000 1.055 316 V CA 1.818 64.220 62.300 0.169 0.000 1.049 316 V CB -0.908 31.002 31.823 0.143 0.000 0.662 316 V HN 0.609 nan 8.190 nan 0.000 0.455 317 A N -1.033 121.831 122.820 0.074 0.000 2.066 317 A HA -0.115 4.205 4.320 0.000 0.000 0.218 317 A C 2.268 179.877 177.584 0.041 0.000 1.157 317 A CA 1.309 53.375 52.037 0.048 0.000 0.670 317 A CB -0.200 18.820 19.000 0.032 0.000 0.804 317 A HN 0.523 nan 8.150 nan 0.000 0.453 318 K N -1.225 119.206 120.400 0.050 0.000 2.276 318 K HA 0.306 4.626 4.320 0.000 0.000 0.198 318 K C -0.077 176.541 176.600 0.030 0.000 1.052 318 K CA 0.062 56.367 56.287 0.031 0.000 0.984 318 K CB 0.105 32.618 32.500 0.022 0.000 0.836 318 K HN 0.358 nan 8.250 nan 0.000 0.490 319 L N 1.898 123.156 121.223 0.058 0.000 2.375 319 L HA 0.318 4.658 4.340 0.000 0.000 0.268 319 L C -2.277 174.607 176.870 0.024 0.000 1.058 319 L CA -2.415 52.447 54.840 0.037 0.000 0.803 319 L CB 0.672 42.780 42.059 0.082 0.000 1.212 319 L HN -0.142 nan 8.230 nan 0.000 0.451 320 P HA 0.019 nan 4.420 nan 0.000 0.266 320 P C 0.532 177.834 177.300 0.004 0.000 1.195 320 P CA 0.033 63.129 63.100 -0.008 0.000 0.768 320 P CB 0.512 32.192 31.700 -0.033 0.000 0.838 321 T N 1.000 115.565 114.554 0.019 0.000 2.737 321 T HA -0.226 4.124 4.350 0.000 0.000 0.269 321 T C 1.600 176.308 174.700 0.014 0.000 1.040 321 T CA 1.571 63.691 62.100 0.032 0.000 1.142 321 T CB -0.359 68.538 68.868 0.049 0.000 0.861 321 T HN 0.449 nan 8.240 nan 0.000 0.456 322 Q N 0.784 120.580 119.800 -0.007 0.000 2.437 322 Q HA 0.051 4.391 4.340 0.000 0.000 0.210 322 Q C 1.758 177.698 176.000 -0.099 0.000 0.972 322 Q CA 1.309 57.083 55.803 -0.049 0.000 0.903 322 Q CB -0.082 28.623 28.738 -0.054 0.000 0.967 322 Q HN 0.404 nan 8.270 nan 0.000 0.486 323 K N -1.461 118.888 120.400 -0.085 0.000 2.367 323 K HA 0.087 4.407 4.320 0.000 0.000 0.194 323 K C 0.699 177.196 176.600 -0.171 0.000 1.027 323 K CA 0.985 57.204 56.287 -0.113 0.000 1.075 323 K CB 0.743 33.166 32.500 -0.128 0.000 0.845 323 K HN 0.238 nan 8.250 nan 0.000 0.529 324 T N -2.212 112.262 114.554 -0.135 0.000 3.182 324 T HA 0.201 4.551 4.350 0.000 0.000 0.277 324 T C 0.952 175.565 174.700 -0.144 0.000 1.013 324 T CA -0.390 61.607 62.100 -0.172 0.000 0.900 324 T CB 0.397 69.320 68.868 0.092 0.000 1.098 324 T HN -0.092 nan 8.240 nan 0.000 0.543 325 E N 1.443 121.557 120.200 -0.143 0.000 2.051 325 E HA -0.077 4.273 4.350 0.000 0.000 0.192 325 E C 2.164 178.680 176.600 -0.139 0.000 0.991 325 E CA 1.032 57.411 56.400 -0.034 0.000 0.799 325 E CB -0.238 29.489 29.700 0.046 0.000 0.748 325 E HN 0.444 nan 8.360 nan 0.000 0.449 326 V N 1.177 120.853 119.914 -0.397 0.000 2.323 326 V HA -0.212 3.908 4.120 0.000 0.000 0.244 326 V C 2.204 178.119 176.094 -0.300 0.000 1.041 326 V CA 1.413 63.286 62.300 -0.710 0.000 1.025 326 V CB -0.651 30.762 31.823 -0.683 0.000 0.656 326 V HN 0.081 nan 8.190 nan 0.000 0.451 327 F N 0.819 120.660 119.950 -0.183 0.000 2.120 327 F HA -0.185 4.342 4.527 0.000 0.000 0.300 327 F C 2.568 178.318 175.800 -0.084 0.000 1.095 327 F CA 1.625 59.565 58.000 -0.099 0.000 1.249 327 F CB -1.147 37.840 39.000 -0.020 0.000 0.995 327 F HN 0.063 nan 8.300 nan 0.000 0.480 328 R N 0.150 120.719 120.500 0.115 0.000 2.096 328 R HA -0.048 4.292 4.340 0.000 0.000 0.235 328 R C 2.578 178.896 176.300 0.030 0.000 1.127 328 R CA 1.280 57.423 56.100 0.071 0.000 0.968 328 R CB -1.066 29.276 30.300 0.069 0.000 0.861 328 R HN 0.335 nan 8.270 nan 0.000 0.440 329 G N -0.683 108.127 108.800 0.017 0.000 2.404 329 G HA2 -0.194 3.766 3.960 0.000 0.000 0.215 329 G HA3 -0.194 3.766 3.960 0.000 0.000 0.215 329 G C 1.396 176.279 174.900 -0.029 0.000 1.174 329 G CA 0.864 45.994 45.100 0.051 0.000 0.780 329 G HN 0.190 nan 8.290 nan 0.000 0.537 330 V N 1.164 121.032 119.914 -0.077 0.000 2.282 330 V HA -0.207 3.913 4.120 0.000 0.000 0.249 330 V C 2.933 178.970 176.094 -0.095 0.000 1.057 330 V CA 1.739 63.977 62.300 -0.103 0.000 1.032 330 V CB -0.555 31.239 31.823 -0.049 0.000 0.645 330 V HN 0.345 nan 8.190 nan 0.000 0.447 331 L N -0.554 120.638 121.223 -0.053 0.000 2.083 331 L HA -0.140 4.200 4.340 0.000 0.000 0.209 331 L C 2.749 179.595 176.870 -0.039 0.000 1.083 331 L CA 1.269 56.075 54.840 -0.056 0.000 0.752 331 L CB -0.615 41.432 42.059 -0.021 0.000 0.899 331 L HN 0.340 nan 8.230 nan 0.000 0.433 332 E N -0.072 120.115 120.200 -0.021 0.000 2.077 332 E HA -0.202 4.148 4.350 0.000 0.000 0.193 332 E C 2.260 178.875 176.600 0.024 0.000 0.989 332 E CA 0.992 57.393 56.400 0.001 0.000 0.800 332 E CB -0.123 29.552 29.700 -0.041 0.000 0.746 332 E HN 0.499 nan 8.360 nan 0.000 0.452 333 Q N 0.168 119.961 119.800 -0.012 0.000 2.119 333 Q HA -0.039 4.301 4.340 0.000 0.000 0.201 333 Q C 2.399 178.459 176.000 0.099 0.000 0.972 333 Q CA 0.653 56.478 55.803 0.037 0.000 0.847 333 Q CB -0.204 28.520 28.738 -0.023 0.000 0.903 333 Q HN 0.336 nan 8.270 nan 0.000 0.433 334 L N 0.175 121.368 121.223 -0.050 0.000 2.552 334 L HA -0.057 4.284 4.340 0.000 0.000 0.227 334 L C 2.493 179.337 176.870 -0.043 0.000 1.146 334 L CA 0.246 54.984 54.840 -0.170 0.000 0.858 334 L CB -0.153 41.725 42.059 -0.301 0.000 0.969 334 L HN 0.134 nan 8.230 nan 0.000 0.451 335 R N -0.025 120.482 120.500 0.012 0.000 2.075 335 R HA -0.139 4.201 4.340 0.000 0.000 0.230 335 R C 0.144 176.319 176.300 -0.208 0.000 1.140 335 R CA 1.510 57.554 56.100 -0.093 0.000 0.928 335 R CB -0.206 30.097 30.300 0.005 0.000 0.834 335 R HN 0.262 nan 8.270 nan 0.000 0.429 336 W N 0.390 121.754 121.300 0.106 0.000 1.906 336 W HA 0.267 4.927 4.660 0.000 0.000 0.311 336 W C -0.902 175.705 176.519 0.146 0.000 0.785 336 W CA -0.611 56.797 57.345 0.106 0.000 1.899 336 W CB -0.016 29.488 29.460 0.074 0.000 2.111 336 W HN -0.000 nan 8.180 nan 0.000 0.352 337 F N 2.169 122.180 119.950 0.101 0.000 2.552 337 F HA 0.683 5.210 4.527 0.000 0.000 0.369 337 F C 0.714 176.534 175.800 0.033 0.000 1.112 337 F CA -0.661 57.375 58.000 0.060 0.000 1.129 337 F CB 0.075 39.082 39.000 0.012 0.000 1.360 337 F HN 0.279 nan 8.300 nan 0.000 0.473 338 A N 2.673 125.564 122.820 0.119 0.000 6.359 338 A HA 0.084 4.404 4.320 0.000 0.000 0.256 338 A C 0.564 178.228 177.584 0.133 0.000 2.122 338 A CA 0.459 52.568 52.037 0.119 0.000 0.707 338 A CB -1.755 17.335 19.000 0.150 0.000 1.048 338 A HN 1.519 nan 8.150 nan 0.000 0.373 339 G N -2.565 106.293 108.800 0.097 0.000 2.705 339 G HA2 0.536 4.496 3.960 0.000 0.000 0.299 339 G HA3 0.536 4.496 3.960 0.000 0.000 0.299 339 G C 0.589 175.516 174.900 0.045 0.000 1.315 339 G CA 0.237 45.370 45.100 0.056 0.000 1.045 339 G HN 0.802 nan 8.290 nan 0.000 0.517 340 K N -0.523 119.886 120.400 0.014 0.000 2.103 340 K HA -0.125 4.195 4.320 0.000 0.000 0.207 340 K C 2.542 179.154 176.600 0.021 0.000 1.048 340 K CA 1.304 57.594 56.287 0.004 0.000 0.930 340 K CB -0.252 32.243 32.500 -0.008 0.000 0.716 340 K HN 0.461 nan 8.250 nan 0.000 0.444 341 Q N 0.501 120.320 119.800 0.032 0.000 2.030 341 Q HA -0.110 4.230 4.340 0.000 0.000 0.204 341 Q C 2.280 178.312 176.000 0.052 0.000 0.986 341 Q CA 1.401 57.227 55.803 0.039 0.000 0.843 341 Q CB -0.501 28.261 28.738 0.040 0.000 0.904 341 Q HN 0.026 nan 8.270 nan 0.000 0.420 342 V N 0.888 120.844 119.914 0.070 0.000 2.358 342 V HA -0.229 3.891 4.120 0.000 0.000 0.246 342 V C 1.877 178.029 176.094 0.096 0.000 1.047 342 V CA 1.752 64.109 62.300 0.095 0.000 1.035 342 V CB -0.403 31.494 31.823 0.123 0.000 0.658 342 V HN 0.323 nan 8.190 nan 0.000 0.452 343 K N -0.069 120.379 120.400 0.081 0.000 2.365 343 K HA -0.044 4.276 4.320 0.000 0.000 0.199 343 K C 2.205 178.802 176.600 -0.004 0.000 1.045 343 K CA 1.178 57.479 56.287 0.023 0.000 0.962 343 K CB -0.129 32.355 32.500 -0.026 0.000 0.759 343 K HN 0.364 nan 8.250 nan 0.000 0.469 344 S N 0.550 116.258 115.700 0.015 0.000 2.489 344 S HA -0.059 4.411 4.470 0.000 0.000 0.228 344 S C 1.889 176.506 174.600 0.028 0.000 0.995 344 S CA 1.021 59.230 58.200 0.013 0.000 0.934 344 S CB 0.218 63.428 63.200 0.018 0.000 0.771 344 S HN 0.299 nan 8.310 nan 0.000 0.522 345 V N -2.028 117.911 119.914 0.041 0.000 3.484 345 V HA 0.577 4.697 4.120 0.000 0.000 0.252 345 V C 0.724 176.850 176.094 0.055 0.000 1.282 345 V CA 0.018 62.350 62.300 0.053 0.000 1.104 345 V CB -0.684 31.177 31.823 0.064 0.000 0.868 345 V HN 0.260 nan 8.190 nan 0.000 0.457 346 A N 2.637 125.492 122.820 0.059 0.000 2.492 346 A HA 0.574 4.894 4.320 0.000 0.000 0.254 346 A C 0.739 178.344 177.584 0.036 0.000 1.091 346 A CA 0.730 52.808 52.037 0.070 0.000 0.768 346 A CB -0.294 18.776 19.000 0.117 0.000 1.028 346 A HN 1.034 nan 8.150 nan 0.000 0.498 347 S N 2.833 118.556 115.700 0.038 0.000 2.632 347 S HA 0.440 4.910 4.470 0.000 0.000 0.271 347 S C 1.075 175.684 174.600 0.014 0.000 1.260 347 S CA -0.715 57.495 58.200 0.017 0.000 1.010 347 S CB 0.930 64.142 63.200 0.019 0.000 0.965 347 S HN 0.673 nan 8.310 nan 0.000 0.534 348 L N 1.416 122.630 121.223 -0.015 0.000 2.005 348 L HA 0.036 4.376 4.340 0.000 0.000 0.207 348 L C 2.597 179.494 176.870 0.045 0.000 1.072 348 L CA 1.898 56.733 54.840 -0.008 0.000 0.744 348 L CB -1.308 40.699 42.059 -0.087 0.000 0.895 348 L HN 1.034 nan 8.230 nan 0.000 0.433 349 G N -0.844 107.968 108.800 0.021 0.000 2.440 349 G HA2 -0.257 3.703 3.960 0.000 0.000 0.218 349 G HA3 -0.257 3.703 3.960 0.000 0.000 0.218 349 G C 1.472 176.409 174.900 0.063 0.000 1.154 349 G CA 0.746 45.867 45.100 0.035 0.000 0.767 349 G HN 0.546 nan 8.290 nan 0.000 0.552 350 G N 0.884 109.714 108.800 0.050 0.000 2.491 350 G HA2 -0.346 3.614 3.960 0.000 0.000 0.218 350 G HA3 -0.346 3.614 3.960 0.000 0.000 0.218 350 G C 1.667 176.620 174.900 0.088 0.000 1.180 350 G CA 1.306 46.438 45.100 0.052 0.000 0.774 350 G HN 0.556 nan 8.290 nan 0.000 0.562 351 N N 0.100 118.873 118.700 0.121 0.000 2.104 351 N HA -0.061 4.680 4.740 0.000 0.000 0.190 351 N C 2.231 177.858 175.510 0.195 0.000 1.024 351 N CA 1.275 54.421 53.050 0.160 0.000 0.853 351 N CB -0.190 38.415 38.487 0.196 0.000 1.008 351 N HN 0.431 nan 8.380 nan 0.000 0.424 352 I N 0.159 120.872 120.570 0.239 0.000 2.142 352 I HA -0.223 3.948 4.170 0.000 0.000 0.240 352 I C 1.605 177.928 176.117 0.342 0.000 1.078 352 I CA 0.709 62.216 61.300 0.345 0.000 1.343 352 I CB -0.214 37.969 38.000 0.306 0.000 1.046 352 I HN 0.225 nan 8.210 nan 0.000 0.405 353 I N 0.366 121.063 120.570 0.211 0.000 2.439 353 I HA -0.171 3.999 4.170 0.000 0.000 0.251 353 I C 2.574 178.744 176.117 0.088 0.000 1.139 353 I CA 1.395 62.779 61.300 0.140 0.000 1.438 353 I CB -1.697 36.343 38.000 0.067 0.000 1.085 353 I HN 0.233 nan 8.210 nan 0.000 0.427 354 T N 1.439 116.040 114.554 0.079 0.000 2.699 354 T HA -0.133 4.217 4.350 0.000 0.000 0.268 354 T C 1.301 176.016 174.700 0.026 0.000 1.036 354 T CA 1.620 63.740 62.100 0.034 0.000 1.147 354 T CB -0.362 68.529 68.868 0.039 0.000 0.862 354 T HN 0.558 nan 8.240 nan 0.000 0.446 355 A N 1.359 124.236 122.820 0.096 0.000 2.739 355 A HA -0.131 4.189 4.320 0.000 0.000 0.296 355 A C 0.854 178.391 177.584 -0.078 0.000 1.488 355 A CA 0.687 52.767 52.037 0.071 0.000 0.746 355 A CB -2.168 16.958 19.000 0.210 0.000 1.047 355 A HN 0.558 nan 8.150 nan 0.000 0.477 356 S N -0.196 115.467 115.700 -0.062 0.000 2.562 356 S HA 0.461 4.931 4.470 0.000 0.000 0.281 356 S C -0.447 174.111 174.600 -0.070 0.000 1.333 356 S CA -0.640 57.522 58.200 -0.063 0.000 1.052 356 S CB 0.601 63.788 63.200 -0.021 0.000 0.884 356 S HN 0.317 nan 8.310 nan 0.000 0.506 357 P HA -0.068 nan 4.420 nan 0.000 0.219 357 P C 0.764 178.059 177.300 -0.008 0.000 1.146 357 P CA 1.138 64.239 63.100 0.002 0.000 0.808 357 P CB -0.198 31.559 31.700 0.095 0.000 0.779 358 I N -5.608 114.962 120.570 0.001 0.000 3.914 358 I HA 0.279 4.449 4.170 0.000 0.000 0.333 358 I C 0.501 176.610 176.117 -0.015 0.000 1.449 358 I CA -0.522 60.780 61.300 0.004 0.000 1.135 358 I CB -0.165 37.845 38.000 0.015 0.000 1.073 358 I HN -0.259 nan 8.210 nan 0.000 0.401 359 S N 1.692 117.374 115.700 -0.029 0.000 2.563 359 S HA -0.052 4.418 4.470 0.000 0.000 0.294 359 S C 0.928 175.523 174.600 -0.007 0.000 1.279 359 S CA 0.177 58.371 58.200 -0.010 0.000 1.069 359 S CB 0.234 63.426 63.200 -0.012 0.000 0.828 359 S HN 0.424 nan 8.310 nan 0.000 0.497 360 D N 3.879 124.303 120.400 0.040 0.000 2.348 360 D HA 0.071 4.711 4.640 0.000 0.000 0.211 360 D C 1.484 177.751 176.300 -0.054 0.000 0.998 360 D CA 0.612 54.633 54.000 0.035 0.000 0.873 360 D CB 0.206 41.086 40.800 0.134 0.000 0.925 360 D HN 0.541 nan 8.370 nan 0.000 0.524 361 L N 0.217 121.377 121.223 -0.106 0.000 2.286 361 L HA 0.053 4.393 4.340 0.000 0.000 0.203 361 L C 1.987 178.525 176.870 -0.553 0.000 1.068 361 L CA 0.189 54.757 54.840 -0.452 0.000 0.811 361 L CB -0.248 41.568 42.059 -0.405 0.000 0.989 361 L HN -0.176 nan 8.230 nan 0.000 0.467 362 N N 0.695 119.308 118.700 -0.145 0.000 2.149 362 N HA -0.135 4.605 4.740 0.000 0.000 0.188 362 N C -0.864 174.667 175.510 0.034 0.000 1.019 362 N CA 1.465 54.552 53.050 0.062 0.000 0.857 362 N CB -1.295 37.199 38.487 0.012 0.000 0.997 362 N HN 0.240 nan 8.380 nan 0.000 0.426 363 P HA -0.036 nan 4.420 nan 0.000 0.218 363 P C 1.695 179.001 177.300 0.009 0.000 1.149 363 P CA 0.615 63.703 63.100 -0.020 0.000 0.817 363 P CB 0.161 31.821 31.700 -0.067 0.000 0.785 364 V N -1.385 118.490 119.914 -0.066 0.000 2.379 364 V HA -0.176 3.944 4.120 0.000 0.000 0.245 364 V C 2.131 178.311 176.094 0.144 0.000 1.044 364 V CA 1.571 63.912 62.300 0.069 0.000 1.036 364 V CB -1.269 30.481 31.823 -0.121 0.000 0.664 364 V HN 0.054 nan 8.190 nan 0.000 0.453 365 F N -0.910 119.095 119.950 0.092 0.000 2.134 365 F HA -0.239 4.288 4.527 0.000 0.000 0.299 365 F C 2.505 178.360 175.800 0.092 0.000 1.097 365 F CA 1.686 59.721 58.000 0.058 0.000 1.264 365 F CB -0.263 38.769 39.000 0.053 0.000 1.001 365 F HN 0.111 nan 8.300 nan 0.000 0.479 366 M N 0.436 120.228 119.600 0.320 0.000 2.099 366 M HA -0.163 4.317 4.480 0.000 0.000 0.262 366 M C 2.409 178.835 176.300 0.210 0.000 1.067 366 M CA 1.861 57.319 55.300 0.264 0.000 1.124 366 M CB -0.219 32.556 32.600 0.291 0.000 1.353 366 M HN 0.143 nan 8.290 nan 0.000 0.410 367 A N -0.301 122.644 122.820 0.208 0.000 1.972 367 A HA -0.137 4.183 4.320 0.000 0.000 0.219 367 A C 2.090 179.850 177.584 0.292 0.000 1.169 367 A CA 1.988 54.142 52.037 0.196 0.000 0.635 367 A CB -0.762 18.288 19.000 0.083 0.000 0.810 367 A HN 0.705 nan 8.150 nan 0.000 0.446 368 S N -2.189 113.698 115.700 0.312 0.000 2.517 368 S HA 0.387 4.857 4.470 0.000 0.000 0.214 368 S C 1.321 175.979 174.600 0.097 0.000 0.991 368 S CA 0.932 59.245 58.200 0.190 0.000 0.906 368 S CB -0.289 62.906 63.200 -0.008 0.000 0.789 368 S HN 1.885 nan 8.310 nan 0.000 0.513 369 G N 1.649 110.514 108.800 0.109 0.000 2.246 369 G HA2 -0.244 3.716 3.960 0.000 0.000 0.273 369 G HA3 -0.244 3.716 3.960 0.000 0.000 0.273 369 G C 0.065 174.964 174.900 -0.000 0.000 1.055 369 G CA 0.255 45.387 45.100 0.053 0.000 0.851 369 G HN 0.559 nan 8.290 nan 0.000 0.500 370 T N 0.624 115.185 114.554 0.012 0.000 2.905 370 T HA 0.218 4.569 4.350 0.000 0.000 0.299 370 T C 0.900 175.505 174.700 -0.158 0.000 1.024 370 T CA 0.602 62.655 62.100 -0.079 0.000 1.151 370 T CB 0.537 69.336 68.868 -0.114 0.000 0.987 370 T HN 0.403 nan 8.240 nan 0.000 0.535 371 K N 3.464 123.763 120.400 -0.169 0.000 2.227 371 K HA 0.387 4.707 4.320 0.000 0.000 0.280 371 K C -0.423 176.046 176.600 -0.218 0.000 1.041 371 K CA -0.414 55.768 56.287 -0.174 0.000 0.905 371 K CB 0.804 33.229 32.500 -0.125 0.000 1.068 371 K HN 0.459 nan 8.250 nan 0.000 0.470 372 L N 2.846 123.919 121.223 -0.250 0.000 2.287 372 L HA 0.301 4.641 4.340 0.000 0.000 0.287 372 L C -0.035 176.734 176.870 -0.170 0.000 1.022 372 L CA -0.709 53.979 54.840 -0.253 0.000 0.814 372 L CB 1.567 43.392 42.059 -0.390 0.000 1.217 372 L HN 0.525 nan 8.230 nan 0.000 0.420 373 T N 4.752 119.228 114.554 -0.129 0.000 2.733 373 T HA 0.597 4.947 4.350 0.000 0.000 0.294 373 T C -0.057 174.603 174.700 -0.067 0.000 0.956 373 T CA -0.074 61.972 62.100 -0.089 0.000 0.987 373 T CB 0.586 69.408 68.868 -0.077 0.000 0.920 373 T HN 0.274 nan 8.240 nan 0.000 0.470 374 I N 3.190 123.730 120.570 -0.050 0.000 2.465 374 I HA 0.613 4.783 4.170 0.000 0.000 0.291 374 I C -0.592 175.511 176.117 -0.022 0.000 1.014 374 I CA -0.967 60.318 61.300 -0.026 0.000 1.093 374 I CB 2.104 40.103 38.000 -0.002 0.000 1.267 374 I HN 0.263 nan 8.210 nan 0.000 0.431 375 V N 4.624 124.526 119.914 -0.019 0.000 2.841 375 V HA 0.687 4.808 4.120 0.000 0.000 0.310 375 V C -0.419 175.664 176.094 -0.019 0.000 1.090 375 V CA -0.198 62.090 62.300 -0.020 0.000 0.930 375 V CB 2.520 34.330 31.823 -0.023 0.000 1.014 375 V HN 0.913 nan 8.190 nan 0.000 0.425 376 S N 4.692 120.381 115.700 -0.019 0.000 2.806 376 S HA 0.599 5.069 4.470 0.000 0.000 0.306 376 S C -0.382 174.207 174.600 -0.019 0.000 1.167 376 S CA -0.908 57.280 58.200 -0.019 0.000 0.847 376 S CB 1.632 64.820 63.200 -0.020 0.000 1.216 376 S HN 0.682 nan 8.310 nan 0.000 0.532 377 R N 0.444 120.932 120.500 -0.020 0.000 2.474 377 R HA 0.382 4.722 4.340 0.000 0.000 0.339 377 R C 1.383 177.673 176.300 -0.017 0.000 1.033 377 R CA 1.488 57.577 56.100 -0.018 0.000 0.997 377 R CB -0.993 29.295 30.300 -0.021 0.000 0.963 377 R HN 1.239 nan 8.270 nan 0.000 0.438 378 G N 2.104 110.895 108.800 -0.016 0.000 2.490 378 G HA2 -0.304 3.656 3.960 0.000 0.000 0.214 378 G HA3 -0.304 3.656 3.960 0.000 0.000 0.214 378 G C 0.257 175.148 174.900 -0.015 0.000 1.151 378 G CA 0.240 45.331 45.100 -0.015 0.000 0.684 378 G HN 0.664 nan 8.290 nan 0.000 0.518 379 T N 0.247 114.792 114.554 -0.016 0.000 2.928 379 T HA 0.667 5.017 4.350 0.000 0.000 0.284 379 T C -0.233 174.456 174.700 -0.018 0.000 1.008 379 T CA 0.353 62.443 62.100 -0.016 0.000 1.057 379 T CB 1.423 70.281 68.868 -0.015 0.000 1.018 379 T HN 0.858 nan 8.240 nan 0.000 0.493 380 R N 2.391 122.880 120.500 -0.019 0.000 2.515 380 R HA 0.516 4.856 4.340 0.000 0.000 0.278 380 R C -1.229 175.057 176.300 -0.024 0.000 1.107 380 R CA -0.784 55.302 56.100 -0.022 0.000 0.945 380 R CB 0.982 31.268 30.300 -0.023 0.000 1.219 380 R HN 0.913 nan 8.270 nan 0.000 0.434 381 R N 1.325 121.808 120.500 -0.028 0.000 2.740 381 R HA 0.553 4.893 4.340 0.000 0.000 0.273 381 R C -1.598 174.675 176.300 -0.046 0.000 0.998 381 R CA -0.958 55.123 56.100 -0.032 0.000 0.900 381 R CB 2.310 32.595 30.300 -0.025 0.000 1.223 381 R HN 0.382 nan 8.270 nan 0.000 0.466 382 T N 1.857 116.380 114.554 -0.051 0.000 2.840 382 T HA 0.435 4.785 4.350 0.000 0.000 0.287 382 T C -0.620 174.034 174.700 -0.076 0.000 0.991 382 T CA -0.698 61.360 62.100 -0.071 0.000 0.964 382 T CB 1.407 70.234 68.868 -0.067 0.000 0.954 382 T HN 0.535 nan 8.240 nan 0.000 0.438 383 V N 1.720 121.570 119.914 -0.108 0.000 2.588 383 V HA 0.791 4.911 4.120 0.000 0.000 0.304 383 V C -2.883 173.118 176.094 -0.155 0.000 1.042 383 V CA -3.129 59.103 62.300 -0.113 0.000 0.877 383 V CB 1.809 33.566 31.823 -0.109 0.000 0.996 383 V HN 0.526 nan 8.190 nan 0.000 0.425 384 P HA 0.184 nan 4.420 nan 0.000 0.271 384 P C -0.277 176.936 177.300 -0.145 0.000 1.216 384 P CA -0.295 62.738 63.100 -0.111 0.000 0.776 384 P CB 0.834 32.504 31.700 -0.050 0.000 0.881 385 M N 3.564 123.061 119.600 -0.171 0.000 2.217 385 M HA 0.086 4.566 4.480 0.000 0.000 0.352 385 M C -0.231 176.079 176.300 0.017 0.000 1.376 385 M CA 0.672 55.866 55.300 -0.177 0.000 1.107 385 M CB -0.004 32.509 32.600 -0.145 0.000 1.723 385 M HN 0.400 nan 8.290 nan 0.000 0.461 386 D N 2.603 123.036 120.400 0.055 0.000 2.837 386 D HA 0.188 4.828 4.640 0.000 0.000 0.294 386 D C 0.914 177.343 176.300 0.214 0.000 1.158 386 D CA -0.254 53.840 54.000 0.157 0.000 1.073 386 D CB -0.009 40.867 40.800 0.125 0.000 1.419 386 D HN 0.697 nan 8.370 nan 0.000 0.584 387 H N -1.181 118.002 119.070 0.189 0.000 2.422 387 H HA -0.110 4.446 4.556 0.000 0.000 0.298 387 H C 1.373 176.829 175.328 0.214 0.000 1.098 387 H CA 2.198 58.378 56.048 0.221 0.000 1.315 387 H CB -1.308 28.549 29.762 0.158 0.000 1.382 387 H HN 0.519 nan 8.280 nan 0.000 0.523 388 T N -2.357 111.974 114.554 -0.372 0.000 3.072 388 T HA -0.115 4.235 4.350 0.000 0.000 0.266 388 T C 1.734 176.395 174.700 -0.066 0.000 1.127 388 T CA 0.352 62.322 62.100 -0.215 0.000 1.107 388 T CB -0.866 67.829 68.868 -0.288 0.000 0.910 388 T HN 0.236 nan 8.240 nan 0.000 0.513 389 F N 1.661 121.473 119.950 -0.230 0.000 2.407 389 F HA 0.328 4.855 4.527 0.000 0.000 0.299 389 F C -0.088 175.352 175.800 -0.600 0.000 1.097 389 F CA -0.782 56.953 58.000 -0.443 0.000 1.422 389 F CB -0.082 38.553 39.000 -0.608 0.000 1.067 389 F HN 0.151 nan 8.300 nan 0.000 0.539 390 F N 1.210 121.148 119.950 -0.020 0.000 2.363 390 F HA 0.350 4.877 4.527 0.000 0.000 0.366 390 F C -1.809 173.974 175.800 -0.027 0.000 1.083 390 F CA -2.146 55.810 58.000 -0.073 0.000 1.176 390 F CB 0.439 39.459 39.000 0.033 0.000 1.432 390 F HN -0.197 nan 8.300 nan 0.000 0.482 391 P HA -0.030 nan 4.420 nan 0.000 0.217 391 P C 0.027 177.377 177.300 0.084 0.000 1.154 391 P CA 0.988 64.115 63.100 0.046 0.000 0.841 391 P CB 0.359 32.050 31.700 -0.014 0.000 0.788 392 S N -3.429 112.323 115.700 0.087 0.000 2.776 392 S HA 0.338 4.808 4.470 0.000 0.000 0.292 392 S C -1.090 173.596 174.600 0.144 0.000 1.187 392 S CA -0.916 57.353 58.200 0.116 0.000 0.834 392 S CB 0.031 63.288 63.200 0.095 0.000 1.199 392 S HN -0.043 nan 8.310 nan 0.000 0.514 393 Y N 2.479 122.807 120.300 0.045 0.000 2.846 393 Y HA 0.131 4.682 4.550 0.000 0.000 0.352 393 Y C 1.333 177.261 175.900 0.047 0.000 1.298 393 Y CA 0.975 59.100 58.100 0.042 0.000 1.634 393 Y CB -0.422 38.058 38.460 0.033 0.000 1.214 393 Y HN 0.862 nan 8.280 nan 0.000 0.529 394 R N 1.993 122.246 120.500 -0.411 0.000 3.946 394 R HA -0.280 4.060 4.340 0.000 0.000 0.329 394 R C -0.182 176.034 176.300 -0.140 0.000 1.209 394 R CA 1.397 57.278 56.100 -0.364 0.000 0.909 394 R CB -0.968 28.954 30.300 -0.629 0.000 1.355 394 R HN 0.657 nan 8.270 nan 0.000 0.539 395 K N 0.974 121.339 120.400 -0.058 0.000 2.156 395 K HA 0.444 4.764 4.320 0.000 0.000 0.250 395 K C -0.072 176.459 176.600 -0.115 0.000 0.955 395 K CA -0.000 56.246 56.287 -0.068 0.000 0.855 395 K CB 1.365 33.838 32.500 -0.046 0.000 1.101 395 K HN 0.105 nan 8.250 nan 0.000 0.434 396 T N -0.542 113.839 114.554 -0.288 0.000 2.887 396 T HA 0.329 4.679 4.350 0.000 0.000 0.292 396 T C -0.250 174.073 174.700 -0.627 0.000 1.087 396 T CA -0.880 60.785 62.100 -0.724 0.000 1.009 396 T CB 0.915 69.178 68.868 -1.008 0.000 1.203 396 T HN 0.390 nan 8.240 nan 0.000 0.518 397 L N 1.364 122.071 121.223 -0.860 0.000 2.727 397 L HA 0.418 4.758 4.340 0.000 0.000 0.237 397 L C -0.805 175.958 176.870 -0.178 0.000 1.370 397 L CA -0.135 54.488 54.840 -0.361 0.000 1.248 397 L CB -0.944 41.000 42.059 -0.191 0.000 1.556 397 L HN 0.447 nan 8.230 nan 0.000 0.420 398 L N 0.021 121.138 121.223 -0.176 0.000 2.334 398 L HA 0.570 4.910 4.340 0.000 0.000 0.276 398 L C 0.965 177.799 176.870 -0.060 0.000 1.014 398 L CA -0.710 54.091 54.840 -0.066 0.000 0.815 398 L CB 1.464 43.496 42.059 -0.046 0.000 1.268 398 L HN 0.311 nan 8.230 nan 0.000 0.428 399 G N 1.796 110.574 108.800 -0.036 0.000 2.636 399 G HA2 0.243 4.203 3.960 0.000 0.000 0.246 399 G HA3 0.243 4.203 3.960 0.000 0.000 0.246 399 G C -1.803 173.078 174.900 -0.033 0.000 1.216 399 G CA -0.805 44.275 45.100 -0.032 0.000 0.854 399 G HN 0.490 nan 8.290 nan 0.000 0.572 400 P HA -0.032 nan 4.420 nan 0.000 0.220 400 P C 1.206 178.490 177.300 -0.027 0.000 1.148 400 P CA 1.145 64.229 63.100 -0.027 0.000 0.803 400 P CB 0.319 32.006 31.700 -0.021 0.000 0.782 401 E N -0.777 119.407 120.200 -0.026 0.000 2.474 401 E HA 0.041 4.392 4.350 0.000 0.000 0.194 401 E C 0.266 176.851 176.600 -0.026 0.000 1.041 401 E CA 0.051 56.435 56.400 -0.026 0.000 0.874 401 E CB 0.121 29.805 29.700 -0.026 0.000 0.914 401 E HN 0.480 nan 8.360 nan 0.000 0.498 402 E N 1.321 121.506 120.200 -0.025 0.000 2.343 402 E HA 0.305 4.655 4.350 0.000 0.000 0.269 402 E C -0.217 176.369 176.600 -0.022 0.000 1.047 402 E CA -0.337 56.051 56.400 -0.020 0.000 0.874 402 E CB 1.225 30.916 29.700 -0.014 0.000 1.033 402 E HN 0.047 nan 8.360 nan 0.000 0.409 403 I N -0.888 119.671 120.570 -0.019 0.000 2.846 403 I HA 0.394 4.564 4.170 0.000 0.000 0.307 403 I C -1.020 175.091 176.117 -0.009 0.000 1.053 403 I CA -1.332 59.957 61.300 -0.019 0.000 1.050 403 I CB 0.981 38.964 38.000 -0.029 0.000 1.239 403 I HN 0.277 nan 8.210 nan 0.000 0.439 404 L N 3.708 124.929 121.223 -0.003 0.000 2.290 404 L HA 0.380 4.720 4.340 0.000 0.000 0.284 404 L C 0.190 177.047 176.870 -0.022 0.000 1.078 404 L CA 0.105 54.941 54.840 -0.005 0.000 0.815 404 L CB 1.133 43.201 42.059 0.015 0.000 1.162 404 L HN 0.869 nan 8.230 nan 0.000 0.435 405 L N 3.691 124.894 121.223 -0.034 0.000 2.269 405 L HA 0.431 4.771 4.340 0.000 0.000 0.200 405 L C 0.451 177.297 176.870 -0.040 0.000 1.069 405 L CA 1.156 55.976 54.840 -0.033 0.000 0.804 405 L CB 0.118 42.156 42.059 -0.035 0.000 0.987 405 L HN 0.834 nan 8.230 nan 0.000 0.468 406 S N -1.452 114.212 115.700 -0.059 0.000 2.570 406 S HA 0.671 5.141 4.470 0.000 0.000 0.270 406 S C -0.977 173.559 174.600 -0.107 0.000 1.149 406 S CA -0.697 57.462 58.200 -0.068 0.000 0.837 406 S CB 1.672 64.829 63.200 -0.072 0.000 1.124 406 S HN -0.049 nan 8.310 nan 0.000 0.465 407 I N 1.130 121.634 120.570 -0.110 0.000 2.478 407 I HA 0.453 4.623 4.170 0.000 0.000 0.287 407 I C -0.413 175.618 176.117 -0.144 0.000 1.042 407 I CA -0.131 61.054 61.300 -0.192 0.000 1.067 407 I CB 1.953 39.779 38.000 -0.290 0.000 1.233 407 I HN 0.833 nan 8.210 nan 0.000 0.431 408 E N 7.073 127.169 120.200 -0.174 0.000 2.113 408 E HA 0.501 4.851 4.350 0.000 0.000 0.273 408 E C -1.066 175.458 176.600 -0.127 0.000 0.924 408 E CA -0.562 55.752 56.400 -0.143 0.000 0.764 408 E CB 0.994 30.609 29.700 -0.142 0.000 1.104 408 E HN 0.506 nan 8.360 nan 0.000 0.406 409 I N 7.536 128.075 120.570 -0.051 0.000 2.325 409 I HA 0.265 4.435 4.170 0.000 0.000 0.291 409 I C -1.970 174.189 176.117 0.069 0.000 1.019 409 I CA -2.085 59.242 61.300 0.045 0.000 1.302 409 I CB 1.095 39.203 38.000 0.181 0.000 1.401 409 I HN 0.361 nan 8.210 nan 0.000 0.485 410 P HA 0.142 nan 4.420 nan 0.000 0.281 410 P C -1.160 175.925 177.300 -0.359 0.000 1.249 410 P CA -0.305 62.697 63.100 -0.163 0.000 0.810 410 P CB 0.528 32.161 31.700 -0.112 0.000 1.008 411 Y N 0.111 120.286 120.300 -0.208 0.000 2.480 411 Y HA 0.092 4.642 4.550 0.000 0.000 0.338 411 Y C 1.775 177.481 175.900 -0.323 0.000 1.220 411 Y CA 0.041 57.898 58.100 -0.406 0.000 1.430 411 Y CB 0.239 38.579 38.460 -0.200 0.000 1.311 411 Y HN 0.334 nan 8.280 nan 0.000 0.575 412 S N 3.221 118.794 115.700 -0.213 0.000 2.580 412 S HA 0.535 5.005 4.470 0.000 0.000 0.274 412 S C -0.258 174.261 174.600 -0.136 0.000 1.329 412 S CA -1.079 57.017 58.200 -0.174 0.000 1.036 412 S CB 1.095 64.176 63.200 -0.198 0.000 0.919 412 S HN 0.651 nan 8.310 nan 0.000 0.515 413 R N 0.613 121.027 120.500 -0.144 0.000 2.607 413 R HA 0.363 4.703 4.340 0.000 0.000 0.261 413 R C -0.052 176.135 176.300 -0.188 0.000 1.051 413 R CA -0.800 55.222 56.100 -0.131 0.000 1.110 413 R CB 0.575 30.816 30.300 -0.098 0.000 1.158 413 R HN 0.717 nan 8.270 nan 0.000 0.543 414 E N 1.685 121.797 120.200 -0.145 0.000 2.534 414 E HA -0.155 4.195 4.350 0.000 0.000 0.264 414 E C -0.486 175.995 176.600 -0.197 0.000 0.981 414 E CA 0.797 57.106 56.400 -0.151 0.000 0.948 414 E CB 0.150 29.802 29.700 -0.080 0.000 0.934 414 E HN 0.512 nan 8.360 nan 0.000 0.459 415 D N 1.393 121.639 120.400 -0.257 0.000 3.012 415 D HA -0.224 4.416 4.640 0.000 0.000 0.222 415 D C -0.245 175.792 176.300 -0.439 0.000 1.167 415 D CA 1.124 55.003 54.000 -0.202 0.000 0.854 415 D CB -0.911 39.920 40.800 0.052 0.000 1.107 415 D HN 0.545 nan 8.370 nan 0.000 0.421 416 E N -0.222 119.509 120.200 -0.781 0.000 2.191 416 E HA 0.521 4.871 4.350 0.000 0.000 0.263 416 E C -1.028 175.094 176.600 -0.797 0.000 0.881 416 E CA -0.570 55.474 56.400 -0.593 0.000 0.757 416 E CB 1.080 30.605 29.700 -0.292 0.000 1.147 416 E HN -0.087 nan 8.360 nan 0.000 0.414 417 F N 3.419 123.359 119.950 -0.017 0.000 2.577 417 F HA 0.606 5.133 4.527 0.000 0.000 0.318 417 F C -0.712 175.229 175.800 0.235 0.000 1.065 417 F CA -0.945 57.096 58.000 0.069 0.000 0.929 417 F CB 1.617 40.608 39.000 -0.015 0.000 1.237 417 F HN 0.384 nan 8.300 nan 0.000 0.468 418 F N 0.452 120.570 119.950 0.280 0.000 2.591 418 F HA 0.710 5.237 4.527 0.000 0.000 0.309 418 F C -0.780 175.068 175.800 0.080 0.000 1.098 418 F CA -0.264 57.812 58.000 0.125 0.000 0.937 418 F CB 1.946 40.939 39.000 -0.012 0.000 1.250 418 F HN 0.409 nan 8.300 nan 0.000 0.447 419 S N 2.486 117.946 115.700 -0.400 0.000 2.569 419 S HA 0.940 5.410 4.470 0.000 0.000 0.280 419 S C -1.411 172.763 174.600 -0.710 0.000 1.111 419 S CA -0.625 57.335 58.200 -0.399 0.000 0.887 419 S CB 1.906 64.951 63.200 -0.259 0.000 1.095 419 S HN 0.869 nan 8.310 nan 0.000 0.476 420 A N 1.709 124.094 122.820 -0.726 0.000 2.422 420 A HA 0.909 5.230 4.320 0.000 0.000 0.302 420 A C -1.605 175.386 177.584 -0.988 0.000 1.041 420 A CA -0.520 51.138 52.037 -0.632 0.000 0.708 420 A CB 0.699 19.572 19.000 -0.211 0.000 1.257 420 A HN 0.605 nan 8.150 nan 0.000 0.414 421 F N 0.712 120.405 119.950 -0.429 0.000 2.613 421 F HA 0.734 5.261 4.527 0.000 0.000 0.314 421 F C 0.167 175.605 175.800 -0.603 0.000 1.075 421 F CA -0.548 57.045 58.000 -0.677 0.000 0.945 421 F CB 2.684 40.799 39.000 -1.476 0.000 1.310 421 F HN 0.663 nan 8.300 nan 0.000 0.467 422 K N 0.727 121.001 120.400 -0.210 0.000 2.542 422 K HA 0.349 4.669 4.320 0.000 0.000 0.259 422 K C -1.613 175.140 176.600 0.255 0.000 0.932 422 K CA -1.055 55.254 56.287 0.037 0.000 0.820 422 K CB 2.222 34.757 32.500 0.058 0.000 1.345 422 K HN 0.701 nan 8.250 nan 0.000 0.432 423 Q N 1.333 121.347 119.800 0.356 0.000 2.330 423 Q HA 0.142 4.482 4.340 0.000 0.000 0.279 423 Q C -0.516 175.614 176.000 0.217 0.000 1.024 423 Q CA 0.290 56.279 55.803 0.309 0.000 0.900 423 Q CB 0.776 29.634 28.738 0.200 0.000 1.221 423 Q HN 0.733 nan 8.270 nan 0.000 0.396 424 A N 3.717 126.664 122.820 0.211 0.000 3.290 424 A HA 0.385 4.705 4.320 0.000 0.000 0.297 424 A C -0.924 176.728 177.584 0.115 0.000 1.285 424 A CA 0.031 52.144 52.037 0.127 0.000 1.060 424 A CB -0.205 18.837 19.000 0.070 0.000 1.114 424 A HN 0.597 nan 8.150 nan 0.000 0.601 425 S N -0.310 115.472 115.700 0.136 0.000 2.592 425 S HA 0.638 5.108 4.470 0.000 0.000 0.275 425 S C -0.905 173.751 174.600 0.093 0.000 1.169 425 S CA -0.835 57.425 58.200 0.100 0.000 0.958 425 S CB 1.164 64.424 63.200 0.100 0.000 1.095 425 S HN 0.658 nan 8.310 nan 0.000 0.471 426 R N 1.779 122.310 120.500 0.051 0.000 2.445 426 R HA 0.661 5.001 4.340 0.000 0.000 0.308 426 R C 0.573 176.887 176.300 0.023 0.000 0.961 426 R CA -0.723 55.399 56.100 0.036 0.000 0.862 426 R CB 1.423 31.728 30.300 0.009 0.000 1.144 426 R HN 0.849 nan 8.270 nan 0.000 0.447 427 R N 2.040 122.556 120.500 0.026 0.000 2.428 427 R HA 0.215 4.555 4.340 0.000 0.000 0.193 427 R C -0.480 175.824 176.300 0.007 0.000 0.852 427 R CA 0.120 56.230 56.100 0.016 0.000 1.055 427 R CB 0.562 30.877 30.300 0.025 0.000 1.343 427 R HN 0.665 nan 8.270 nan 0.000 0.655 428 E N 0.728 120.936 120.200 0.013 0.000 2.239 428 E HA 0.133 4.484 4.350 0.000 0.000 0.261 428 E C -0.245 176.358 176.600 0.006 0.000 1.016 428 E CA -0.570 55.836 56.400 0.009 0.000 0.882 428 E CB 1.184 30.894 29.700 0.016 0.000 1.190 428 E HN 0.077 nan 8.360 nan 0.000 0.415 429 D N 0.886 121.290 120.400 0.007 0.000 2.084 429 D HA -0.127 4.513 4.640 0.000 0.000 0.196 429 D C 0.741 177.051 176.300 0.018 0.000 0.985 429 D CA 1.505 55.505 54.000 0.001 0.000 0.826 429 D CB 0.142 40.945 40.800 0.005 0.000 0.978 429 D HN 0.481 nan 8.370 nan 0.000 0.456 430 D N -0.142 120.287 120.400 0.049 0.000 2.785 430 D HA 0.108 4.748 4.640 0.000 0.000 0.324 430 D C 0.281 176.632 176.300 0.085 0.000 1.523 430 D CA -0.327 53.713 54.000 0.066 0.000 0.789 430 D CB -0.530 40.325 40.800 0.093 0.000 1.171 430 D HN 0.338 nan 8.370 nan 0.000 0.447 431 I N -5.182 115.424 120.570 0.060 0.000 3.095 431 I HA 0.780 4.950 4.170 0.000 0.000 0.310 431 I C 0.229 176.372 176.117 0.043 0.000 1.196 431 I CA -0.991 60.342 61.300 0.055 0.000 0.985 431 I CB 2.283 40.308 38.000 0.042 0.000 1.250 431 I HN -0.092 nan 8.210 nan 0.000 0.446 432 A N 1.742 124.587 122.820 0.041 0.000 2.905 432 A HA -0.180 4.140 4.320 0.000 0.000 0.260 432 A C 0.160 177.777 177.584 0.054 0.000 1.398 432 A CA 0.987 53.048 52.037 0.040 0.000 0.840 432 A CB -1.743 17.280 19.000 0.039 0.000 1.059 432 A HN 0.742 nan 8.150 nan 0.000 0.647 433 K N 0.873 121.307 120.400 0.056 0.000 2.449 433 K HA 0.513 4.833 4.320 0.000 0.000 0.257 433 K C -0.278 176.374 176.600 0.087 0.000 0.989 433 K CA -0.390 55.941 56.287 0.073 0.000 0.916 433 K CB 1.263 33.802 32.500 0.064 0.000 1.136 433 K HN 0.271 nan 8.250 nan 0.000 0.439 434 V N 3.370 123.339 119.914 0.093 0.000 2.521 434 V HA 0.145 4.265 4.120 0.000 0.000 0.286 434 V C 0.596 176.866 176.094 0.294 0.000 1.034 434 V CA 0.142 62.550 62.300 0.180 0.000 1.045 434 V CB 1.044 32.935 31.823 0.114 0.000 0.974 434 V HN 0.798 nan 8.190 nan 0.000 0.480 435 T N 4.606 119.315 114.554 0.258 0.000 2.956 435 T HA 0.626 4.976 4.350 0.000 0.000 0.312 435 T C -0.865 173.873 174.700 0.064 0.000 1.151 435 T CA -0.310 61.873 62.100 0.137 0.000 1.024 435 T CB 1.090 69.997 68.868 0.064 0.000 1.140 435 T HN 1.146 nan 8.240 nan 0.000 0.473 436 C N 1.622 120.868 119.300 -0.090 0.000 3.173 436 C HA 1.035 5.495 4.460 0.000 0.000 0.310 436 C C 0.258 175.072 174.990 -0.293 0.000 1.306 436 C CA -0.526 58.338 59.018 -0.256 0.000 1.426 436 C CB 0.916 28.374 27.740 -0.470 0.000 1.800 436 C HN 1.200 nan 8.230 nan 0.000 0.470 437 G N 1.678 110.280 108.800 -0.329 0.000 2.495 437 G HA2 0.737 4.697 3.960 0.000 0.000 0.318 437 G HA3 0.737 4.697 3.960 0.000 0.000 0.318 437 G C -1.165 173.348 174.900 -0.645 0.000 1.257 437 G CA -0.710 44.150 45.100 -0.400 0.000 0.962 437 G HN 0.864 nan 8.290 nan 0.000 0.483 438 M N 1.987 120.894 119.600 -1.155 0.000 2.213 438 M HA 0.437 4.917 4.480 0.000 0.000 0.286 438 M C -0.572 174.902 176.300 -1.376 0.000 1.008 438 M CA -0.629 53.959 55.300 -1.186 0.000 0.937 438 M CB 3.125 34.832 32.600 -1.488 0.000 1.600 438 M HN 0.495 nan 8.290 nan 0.000 0.450 439 R N 2.282 122.429 120.500 -0.589 0.000 2.628 439 R HA 0.834 5.174 4.340 0.000 0.000 0.288 439 R C -2.155 174.234 176.300 0.149 0.000 0.980 439 R CA -0.585 55.445 56.100 -0.117 0.000 0.891 439 R CB 2.613 32.965 30.300 0.086 0.000 1.188 439 R HN 0.608 nan 8.270 nan 0.000 0.450 440 V N 5.738 125.756 119.914 0.174 0.000 2.709 440 V HA 0.571 4.691 4.120 0.000 0.000 0.308 440 V C -1.684 174.223 176.094 -0.312 0.000 1.062 440 V CA -0.883 61.342 62.300 -0.125 0.000 0.901 440 V CB 1.960 33.499 31.823 -0.473 0.000 1.003 440 V HN 0.703 nan 8.190 nan 0.000 0.425 441 L N 7.052 128.065 121.223 -0.350 0.000 2.343 441 L HA 0.680 5.020 4.340 0.000 0.000 0.278 441 L C -1.149 175.524 176.870 -0.330 0.000 0.996 441 L CA 0.092 54.753 54.840 -0.298 0.000 0.831 441 L CB 1.289 43.270 42.059 -0.130 0.000 1.232 441 L HN 0.569 nan 8.230 nan 0.000 0.413 442 F N 2.714 122.642 119.950 -0.038 0.000 2.377 442 F HA 0.452 4.979 4.527 0.000 0.000 0.328 442 F C 0.850 176.626 175.800 -0.041 0.000 1.094 442 F CA -0.695 57.282 58.000 -0.039 0.000 1.093 442 F CB 0.844 39.827 39.000 -0.029 0.000 1.214 442 F HN 0.398 nan 8.300 nan 0.000 0.518 443 Q N 2.252 122.151 119.800 0.165 0.000 2.386 443 Q HA 0.079 4.420 4.340 0.000 0.000 0.282 443 Q C -2.260 173.787 176.000 0.079 0.000 1.050 443 Q CA -1.477 54.372 55.803 0.077 0.000 0.918 443 Q CB 0.078 28.839 28.738 0.037 0.000 1.266 443 Q HN 0.194 nan 8.270 nan 0.000 0.423 444 P HA -0.109 nan 4.420 nan 0.000 0.257 444 P C 0.442 177.768 177.300 0.043 0.000 1.162 444 P CA 1.290 64.413 63.100 0.039 0.000 0.762 444 P CB 0.022 31.737 31.700 0.024 0.000 0.753 445 G N 2.224 111.052 108.800 0.046 0.000 2.258 445 G HA2 -0.224 3.736 3.960 0.000 0.000 0.274 445 G HA3 -0.224 3.736 3.960 0.000 0.000 0.274 445 G C 0.286 175.199 174.900 0.022 0.000 1.021 445 G CA 0.501 45.622 45.100 0.035 0.000 0.798 445 G HN 0.826 nan 8.290 nan 0.000 0.507 446 S N -1.844 113.865 115.700 0.014 0.000 2.745 446 S HA 0.802 5.272 4.470 0.000 0.000 0.306 446 S C 0.607 175.078 174.600 -0.215 0.000 1.137 446 S CA -0.538 57.648 58.200 -0.024 0.000 0.900 446 S CB 1.618 64.828 63.200 0.017 0.000 1.176 446 S HN 0.232 nan 8.310 nan 0.000 0.520 447 M N 0.782 120.237 119.600 -0.243 0.000 2.655 447 M HA 0.310 4.790 4.480 0.000 0.000 0.311 447 M C 0.229 176.320 176.300 -0.349 0.000 1.229 447 M CA 0.002 54.951 55.300 -0.586 0.000 0.972 447 M CB 0.262 32.735 32.600 -0.211 0.000 1.366 447 M HN 0.650 nan 8.290 nan 0.000 0.500 448 Q N 1.688 121.301 119.800 -0.311 0.000 2.314 448 Q HA 0.354 4.694 4.340 0.000 0.000 0.259 448 Q C -0.813 175.265 176.000 0.131 0.000 0.951 448 Q CA -0.422 55.103 55.803 -0.463 0.000 0.909 448 Q CB 1.843 30.070 28.738 -0.852 0.000 1.236 448 Q HN 0.105 nan 8.270 nan 0.000 0.444 449 V N 5.411 125.462 119.914 0.228 0.000 2.485 449 V HA -0.063 4.058 4.120 0.000 0.000 0.287 449 V C 1.145 177.290 176.094 0.085 0.000 1.022 449 V CA 0.752 63.186 62.300 0.223 0.000 1.067 449 V CB 0.888 32.880 31.823 0.281 0.000 0.967 449 V HN 0.834 nan 8.190 nan 0.000 0.479 450 K N 3.778 124.200 120.400 0.037 0.000 2.214 450 K HA 0.203 4.523 4.320 0.000 0.000 0.201 450 K C 0.474 177.084 176.600 0.018 0.000 1.049 450 K CA 0.542 56.842 56.287 0.022 0.000 0.978 450 K CB 0.502 33.010 32.500 0.013 0.000 0.842 450 K HN 0.791 nan 8.250 nan 0.000 0.474 451 E N 0.348 120.544 120.200 -0.007 0.000 2.340 451 E HA 0.373 4.723 4.350 0.000 0.000 0.273 451 E C -1.913 174.702 176.600 0.025 0.000 0.891 451 E CA -0.824 55.584 56.400 0.014 0.000 0.757 451 E CB 2.389 32.093 29.700 0.007 0.000 1.231 451 E HN -0.035 nan 8.360 nan 0.000 0.439 452 L N 1.659 122.930 121.223 0.080 0.000 2.505 452 L HA 0.706 5.046 4.340 0.000 0.000 0.266 452 L C -1.921 175.025 176.870 0.127 0.000 0.954 452 L CA -0.292 54.635 54.840 0.145 0.000 0.852 452 L CB 1.919 44.120 42.059 0.237 0.000 1.282 452 L HN 0.640 nan 8.230 nan 0.000 0.403 453 A N 5.971 128.860 122.820 0.115 0.000 2.353 453 A HA 0.836 5.156 4.320 0.000 0.000 0.299 453 A C -1.692 175.903 177.584 0.017 0.000 1.089 453 A CA -0.388 51.691 52.037 0.070 0.000 0.736 453 A CB 0.956 19.994 19.000 0.063 0.000 1.195 453 A HN 0.623 nan 8.150 nan 0.000 0.447 454 L N 2.018 123.268 121.223 0.045 0.000 2.343 454 L HA 0.531 4.871 4.340 0.000 0.000 0.278 454 L C -1.001 175.869 176.870 -0.000 0.000 0.996 454 L CA -0.464 54.367 54.840 -0.014 0.000 0.831 454 L CB 1.712 43.864 42.059 0.156 0.000 1.232 454 L HN 0.684 nan 8.230 nan 0.000 0.413 455 C N 2.545 121.747 119.300 -0.162 0.000 2.441 455 C HA 0.669 5.130 4.460 0.000 0.000 0.318 455 C C -0.656 174.227 174.990 -0.178 0.000 1.222 455 C CA -0.974 58.023 59.018 -0.034 0.000 1.474 455 C CB 0.899 28.654 27.740 0.025 0.000 2.125 455 C HN 0.545 nan 8.230 nan 0.000 0.479 456 Y N 0.800 121.126 120.300 0.043 0.000 2.425 456 Y HA 0.645 5.195 4.550 0.000 0.000 0.344 456 Y C 0.702 176.613 175.900 0.019 0.000 0.969 456 Y CA -0.105 58.023 58.100 0.046 0.000 1.052 456 Y CB 1.830 40.326 38.460 0.059 0.000 1.215 456 Y HN 0.854 nan 8.280 nan 0.000 0.451 457 G N -0.194 108.702 108.800 0.160 0.000 2.521 457 G HA2 0.460 4.420 3.960 0.000 0.000 0.323 457 G HA3 0.460 4.420 3.960 0.000 0.000 0.323 457 G C 0.633 175.602 174.900 0.116 0.000 1.211 457 G CA -0.518 44.634 45.100 0.087 0.000 0.979 457 G HN 1.277 nan 8.290 nan 0.000 0.490 458 G N -0.804 108.039 108.800 0.070 0.000 2.155 458 G HA2 -0.231 3.730 3.960 0.000 0.000 0.257 458 G HA3 -0.231 3.730 3.960 0.000 0.000 0.257 458 G C 0.901 175.824 174.900 0.039 0.000 0.983 458 G CA 0.943 46.079 45.100 0.060 0.000 0.676 458 G HN 0.482 nan 8.290 nan 0.000 0.528 459 M N -0.683 118.940 119.600 0.039 0.000 2.300 459 M HA 0.641 5.121 4.480 0.000 0.000 0.313 459 M C 0.880 177.181 176.300 0.003 0.000 0.988 459 M CA 0.750 56.048 55.300 -0.004 0.000 1.012 459 M CB 0.266 32.839 32.600 -0.045 0.000 1.586 459 M HN 1.112 nan 8.290 nan 0.000 0.562 460 A N 0.534 123.371 122.820 0.029 0.000 2.506 460 A HA 0.508 4.828 4.320 0.000 0.000 0.305 460 A C -0.774 176.847 177.584 0.063 0.000 1.166 460 A CA -0.297 51.761 52.037 0.036 0.000 0.638 460 A CB 0.129 19.156 19.000 0.045 0.000 1.336 460 A HN 0.238 nan 8.150 nan 0.000 0.493 461 D N 0.128 120.579 120.400 0.086 0.000 2.323 461 D HA 0.163 4.803 4.640 0.000 0.000 0.239 461 D C 0.430 176.860 176.300 0.215 0.000 1.129 461 D CA 0.274 54.378 54.000 0.174 0.000 0.865 461 D CB -0.295 40.594 40.800 0.149 0.000 0.913 461 D HN 0.722 nan 8.370 nan 0.000 0.517 462 R N -2.755 117.808 120.500 0.105 0.000 2.728 462 R HA 0.315 4.655 4.340 0.000 0.000 0.274 462 R C -1.368 174.917 176.300 -0.024 0.000 1.032 462 R CA -0.795 55.322 56.100 0.028 0.000 0.866 462 R CB -0.347 30.006 30.300 0.088 0.000 1.263 462 R HN -0.189 nan 8.270 nan 0.000 0.475 463 T N 2.905 117.350 114.554 -0.183 0.000 2.853 463 T HA 0.331 4.681 4.350 0.000 0.000 0.298 463 T C 0.582 175.310 174.700 0.046 0.000 0.978 463 T CA -0.010 62.006 62.100 -0.140 0.000 1.152 463 T CB -0.221 68.414 68.868 -0.389 0.000 0.914 463 T HN 0.426 nan 8.240 nan 0.000 0.539 464 I N -0.785 119.854 120.570 0.114 0.000 2.892 464 I HA 0.825 4.995 4.170 0.000 0.000 0.306 464 I C -0.368 175.863 176.117 0.191 0.000 1.078 464 I CA -1.035 60.365 61.300 0.166 0.000 1.032 464 I CB 2.460 40.537 38.000 0.129 0.000 1.229 464 I HN 0.449 nan 8.210 nan 0.000 0.435 465 S N 2.433 118.240 115.700 0.178 0.000 2.473 465 S HA 0.705 5.175 4.470 0.000 0.000 0.307 465 S C 0.100 174.762 174.600 0.104 0.000 1.094 465 S CA -0.504 57.786 58.200 0.150 0.000 1.070 465 S CB 1.487 64.764 63.200 0.129 0.000 1.019 465 S HN 0.904 nan 8.310 nan 0.000 0.480 466 A N 6.022 128.925 122.820 0.137 0.000 3.048 466 A HA 0.300 4.620 4.320 0.000 0.000 0.264 466 A C 1.203 178.804 177.584 0.029 0.000 1.796 466 A CA -0.171 51.915 52.037 0.082 0.000 1.445 466 A CB -0.959 18.112 19.000 0.119 0.000 1.074 466 A HN 0.946 nan 8.150 nan 0.000 0.621 467 L N 0.375 121.590 121.223 -0.013 0.000 2.046 467 L HA -0.228 4.112 4.340 0.000 0.000 0.208 467 L C 2.745 179.597 176.870 -0.030 0.000 1.077 467 L CA 2.067 56.876 54.840 -0.051 0.000 0.747 467 L CB -0.267 41.698 42.059 -0.156 0.000 0.896 467 L HN 0.818 nan 8.230 nan 0.000 0.432 468 K N -0.624 119.760 120.400 -0.028 0.000 2.062 468 K HA -0.115 4.205 4.320 0.000 0.000 0.205 468 K C 1.865 178.456 176.600 -0.015 0.000 1.051 468 K CA 1.775 58.050 56.287 -0.020 0.000 0.941 468 K CB -0.459 32.028 32.500 -0.021 0.000 0.719 468 K HN 0.048 nan 8.250 nan 0.000 0.440 469 T N 1.005 115.547 114.554 -0.021 0.000 2.708 469 T HA -0.155 4.195 4.350 0.000 0.000 0.266 469 T C 2.024 176.714 174.700 -0.017 0.000 1.037 469 T CA 2.144 64.223 62.100 -0.035 0.000 1.146 469 T CB -0.567 68.265 68.868 -0.061 0.000 0.865 469 T HN 0.664 nan 8.240 nan 0.000 0.435 470 T N 0.081 114.642 114.554 0.011 0.000 2.896 470 T HA -0.055 4.295 4.350 0.000 0.000 0.263 470 T C 2.002 176.733 174.700 0.052 0.000 1.050 470 T CA 0.964 63.094 62.100 0.049 0.000 1.140 470 T CB -0.349 68.566 68.868 0.077 0.000 0.877 470 T HN 0.120 nan 8.240 nan 0.000 0.457 471 Q N 1.745 121.564 119.800 0.032 0.000 2.112 471 Q HA -0.063 4.277 4.340 0.000 0.000 0.206 471 Q C 2.190 178.212 176.000 0.036 0.000 0.987 471 Q CA 1.714 57.535 55.803 0.031 0.000 0.858 471 Q CB -0.430 28.317 28.738 0.016 0.000 0.905 471 Q HN 0.580 nan 8.270 nan 0.000 0.420 472 K N -0.618 119.798 120.400 0.027 0.000 2.280 472 K HA -0.119 4.201 4.320 0.000 0.000 0.202 472 K C 1.525 178.154 176.600 0.048 0.000 1.047 472 K CA 0.945 57.249 56.287 0.028 0.000 0.942 472 K CB 0.186 32.691 32.500 0.008 0.000 0.739 472 K HN 0.225 nan 8.250 nan 0.000 0.457 473 Q N 0.208 120.048 119.800 0.066 0.000 2.319 473 Q HA 0.156 4.496 4.340 0.000 0.000 0.202 473 Q C 0.308 176.384 176.000 0.126 0.000 0.896 473 Q CA 0.154 56.020 55.803 0.105 0.000 0.942 473 Q CB 0.257 29.075 28.738 0.134 0.000 1.083 473 Q HN 0.296 nan 8.270 nan 0.000 0.510 474 L N 1.892 123.173 121.223 0.096 0.000 2.455 474 L HA -0.033 4.307 4.340 0.000 0.000 0.272 474 L C 0.989 177.905 176.870 0.077 0.000 1.174 474 L CA 0.529 55.421 54.840 0.086 0.000 0.869 474 L CB 0.170 42.268 42.059 0.065 0.000 1.130 474 L HN 0.346 nan 8.230 nan 0.000 0.474 475 S N 0.465 116.201 115.700 0.060 0.000 3.270 475 S HA -0.254 4.216 4.470 0.000 0.000 0.293 475 S C 0.111 174.729 174.600 0.030 0.000 1.278 475 S CA 1.355 59.568 58.200 0.021 0.000 1.038 475 S CB -1.408 61.816 63.200 0.040 0.000 1.218 475 S HN 0.741 nan 8.310 nan 0.000 0.659 476 K N 0.373 120.828 120.400 0.092 0.000 2.098 476 K HA 0.765 5.085 4.320 0.000 0.000 0.244 476 K C -0.123 176.571 176.600 0.156 0.000 1.014 476 K CA -0.532 55.864 56.287 0.182 0.000 0.917 476 K CB 0.238 32.850 32.500 0.187 0.000 1.072 476 K HN 0.192 nan 8.250 nan 0.000 0.477 477 F N 0.777 120.848 119.950 0.201 0.000 2.399 477 F HA 0.247 4.774 4.527 0.000 0.000 0.328 477 F C 0.015 176.003 175.800 0.313 0.000 1.084 477 F CA -0.359 57.783 58.000 0.236 0.000 1.053 477 F CB 0.866 39.951 39.000 0.142 0.000 1.209 477 F HN 0.404 nan 8.300 nan 0.000 0.502 478 W N 6.190 127.662 121.300 0.286 0.000 2.351 478 W HA 0.132 4.792 4.660 0.000 0.000 0.421 478 W C -0.915 175.755 176.519 0.250 0.000 1.000 478 W CA -0.105 57.399 57.345 0.266 0.000 1.610 478 W CB -0.224 29.302 29.460 0.110 0.000 1.700 478 W HN 0.744 nan 8.180 nan 0.000 0.351 479 N N 0.285 119.128 118.700 0.238 0.000 3.204 479 N HA 0.113 4.853 4.740 0.000 0.000 0.285 479 N C 0.462 176.081 175.510 0.183 0.000 1.536 479 N CA -0.573 52.617 53.050 0.233 0.000 0.832 479 N CB 0.388 38.980 38.487 0.174 0.000 1.645 479 N HN 0.004 nan 8.380 nan 0.000 0.586 480 E N -0.060 120.219 120.200 0.131 0.000 2.160 480 E HA -0.219 4.131 4.350 0.000 0.000 0.195 480 E C 1.372 177.939 176.600 -0.056 0.000 0.991 480 E CA 1.621 58.026 56.400 0.008 0.000 0.810 480 E CB 0.018 29.738 29.700 0.034 0.000 0.742 480 E HN 0.533 nan 8.360 nan 0.000 0.466 481 K N 0.303 120.699 120.400 -0.006 0.000 2.057 481 K HA -0.070 4.250 4.320 0.000 0.000 0.206 481 K C 2.128 178.708 176.600 -0.034 0.000 1.050 481 K CA 1.371 57.650 56.287 -0.014 0.000 0.935 481 K CB -0.660 31.853 32.500 0.022 0.000 0.715 481 K HN 0.317 nan 8.250 nan 0.000 0.439 482 L N 0.263 121.475 121.223 -0.018 0.000 2.042 482 L HA -0.132 4.208 4.340 0.000 0.000 0.210 482 L C 2.113 178.908 176.870 -0.125 0.000 1.076 482 L CA 1.313 56.127 54.840 -0.044 0.000 0.749 482 L CB -0.498 41.547 42.059 -0.023 0.000 0.893 482 L HN 0.313 nan 8.230 nan 0.000 0.432 483 L N -0.260 120.822 121.223 -0.235 0.000 1.971 483 L HA -0.285 4.055 4.340 0.000 0.000 0.215 483 L C 2.558 179.332 176.870 -0.160 0.000 1.072 483 L CA 1.935 56.604 54.840 -0.285 0.000 0.758 483 L CB -0.947 40.710 42.059 -0.671 0.000 0.889 483 L HN 0.382 nan 8.230 nan 0.000 0.433 484 Q N -0.509 119.200 119.800 -0.152 0.000 2.119 484 Q HA -0.165 4.175 4.340 0.000 0.000 0.201 484 Q C 2.002 177.937 176.000 -0.109 0.000 0.972 484 Q CA 1.584 57.314 55.803 -0.120 0.000 0.847 484 Q CB -0.438 28.240 28.738 -0.100 0.000 0.903 484 Q HN 0.606 nan 8.270 nan 0.000 0.433 485 D N -0.233 120.108 120.400 -0.099 0.000 2.117 485 D HA -0.107 4.533 4.640 0.000 0.000 0.197 485 D C 2.049 178.270 176.300 -0.132 0.000 0.987 485 D CA 0.777 54.724 54.000 -0.088 0.000 0.829 485 D CB -0.092 40.675 40.800 -0.055 0.000 0.961 485 D HN 0.035 nan 8.370 nan 0.000 0.460 486 V N 0.505 120.297 119.914 -0.203 0.000 2.307 486 V HA -0.241 3.879 4.120 0.000 0.000 0.245 486 V C 2.686 178.600 176.094 -0.300 0.000 1.045 486 V CA 1.183 63.273 62.300 -0.350 0.000 1.024 486 V CB -0.474 30.883 31.823 -0.776 0.000 0.651 486 V HN 0.286 nan 8.190 nan 0.000 0.449 487 C N 0.340 119.508 119.300 -0.220 0.000 2.413 487 C HA -0.145 4.315 4.460 0.000 0.000 0.276 487 C C 3.126 178.043 174.990 -0.122 0.000 1.236 487 C CA 0.918 59.854 59.018 -0.137 0.000 1.735 487 C CB -1.379 26.305 27.740 -0.093 0.000 2.031 487 C HN 0.634 nan 8.230 nan 0.000 0.474 488 A N 0.677 123.430 122.820 -0.112 0.000 1.908 488 A HA -0.011 4.309 4.320 0.000 0.000 0.218 488 A C 2.386 179.915 177.584 -0.092 0.000 1.181 488 A CA 2.270 54.252 52.037 -0.091 0.000 0.627 488 A CB -1.241 17.713 19.000 -0.077 0.000 0.818 488 A HN 0.584 nan 8.150 nan 0.000 0.445 489 G N -0.368 108.369 108.800 -0.106 0.000 2.402 489 G HA2 -0.109 3.851 3.960 0.000 0.000 0.216 489 G HA3 -0.109 3.851 3.960 0.000 0.000 0.216 489 G C 1.558 176.396 174.900 -0.103 0.000 1.162 489 G CA 0.962 46.004 45.100 -0.097 0.000 0.777 489 G HN 0.434 nan 8.290 nan 0.000 0.539 490 L N 0.742 121.886 121.223 -0.130 0.000 2.046 490 L HA -0.042 4.298 4.340 0.000 0.000 0.208 490 L C 3.364 180.152 176.870 -0.138 0.000 1.077 490 L CA 1.041 55.798 54.840 -0.139 0.000 0.747 490 L CB -0.378 41.594 42.059 -0.145 0.000 0.896 490 L HN 0.293 nan 8.230 nan 0.000 0.432 491 A N -0.589 122.160 122.820 -0.118 0.000 2.019 491 A HA -0.227 4.093 4.320 0.000 0.000 0.219 491 A C 2.250 179.781 177.584 -0.088 0.000 1.164 491 A CA 1.827 53.801 52.037 -0.105 0.000 0.644 491 A CB -0.333 18.612 19.000 -0.091 0.000 0.805 491 A HN 0.518 nan 8.150 nan 0.000 0.449 492 E N -0.575 119.577 120.200 -0.080 0.000 2.045 492 E HA -0.115 4.235 4.350 0.000 0.000 0.190 492 E C 1.997 178.560 176.600 -0.062 0.000 0.968 492 E CA 0.727 57.089 56.400 -0.063 0.000 0.813 492 E CB -0.193 29.475 29.700 -0.053 0.000 0.780 492 E HN 0.653 nan 8.360 nan 0.000 0.455 493 E N 0.313 120.473 120.200 -0.067 0.000 2.085 493 E HA -0.158 4.192 4.350 0.000 0.000 0.194 493 E C 1.328 177.888 176.600 -0.067 0.000 0.994 493 E CA 1.158 57.523 56.400 -0.058 0.000 0.801 493 E CB 0.054 29.722 29.700 -0.054 0.000 0.743 493 E HN 0.301 nan 8.360 nan 0.000 0.453 494 L N 1.596 122.758 121.223 -0.103 0.000 2.848 494 L HA 0.219 4.559 4.340 0.000 0.000 0.240 494 L C 0.311 177.114 176.870 -0.112 0.000 1.232 494 L CA -0.606 54.158 54.840 -0.125 0.000 1.031 494 L CB 0.296 42.219 42.059 -0.228 0.000 1.338 494 L HN 0.010 nan 8.230 nan 0.000 0.509 495 S N 0.780 116.430 115.700 -0.084 0.000 2.562 495 S HA 0.457 4.927 4.470 0.000 0.000 0.281 495 S C -0.246 174.319 174.600 -0.059 0.000 1.333 495 S CA -0.390 57.766 58.200 -0.072 0.000 1.052 495 S CB 0.990 64.156 63.200 -0.058 0.000 0.884 495 S HN 0.217 nan 8.310 nan 0.000 0.506 496 L N 2.839 124.029 121.223 -0.056 0.000 2.329 496 L HA 0.446 4.786 4.340 0.000 0.000 0.279 496 L C 0.679 177.529 176.870 -0.033 0.000 1.014 496 L CA -0.771 54.043 54.840 -0.043 0.000 0.814 496 L CB 1.913 43.944 42.059 -0.045 0.000 1.257 496 L HN 0.948 nan 8.230 nan 0.000 0.424 497 S N 2.145 117.830 115.700 -0.026 0.000 2.579 497 S HA 0.208 4.678 4.470 0.000 0.000 0.275 497 S C -1.598 172.990 174.600 -0.020 0.000 1.345 497 S CA -0.983 57.204 58.200 -0.022 0.000 1.031 497 S CB 0.610 63.798 63.200 -0.019 0.000 0.892 497 S HN 0.543 nan 8.310 nan 0.000 0.529 498 P HA -0.056 nan 4.420 nan 0.000 0.228 498 P C 0.264 177.557 177.300 -0.013 0.000 1.151 498 P CA 1.081 64.172 63.100 -0.015 0.000 0.770 498 P CB -0.229 31.462 31.700 -0.014 0.000 0.786 499 D N -1.121 119.271 120.400 -0.014 0.000 2.559 499 D HA 0.217 4.857 4.640 0.000 0.000 0.234 499 D C 0.106 176.397 176.300 -0.015 0.000 1.226 499 D CA -0.787 53.205 54.000 -0.014 0.000 0.830 499 D CB -0.282 40.510 40.800 -0.014 0.000 1.028 499 D HN -0.064 nan 8.370 nan 0.000 0.492 500 A N 1.403 124.214 122.820 -0.015 0.000 2.440 500 A HA 0.467 4.787 4.320 0.000 0.000 0.251 500 A C -2.210 175.365 177.584 -0.014 0.000 1.089 500 A CA -0.993 51.034 52.037 -0.017 0.000 0.779 500 A CB -0.125 18.864 19.000 -0.018 0.000 1.022 500 A HN 0.069 nan 8.150 nan 0.000 0.492 501 P HA 0.225 nan 4.420 nan 0.000 0.263 501 P C 1.121 178.418 177.300 -0.006 0.000 1.175 501 P CA 1.894 64.983 63.100 -0.019 0.000 0.761 501 P CB 0.556 32.235 31.700 -0.035 0.000 0.794 502 G N 1.814 110.614 108.800 0.000 0.000 2.241 502 G HA2 -0.055 3.905 3.960 0.000 0.000 0.244 502 G HA3 -0.055 3.905 3.960 0.000 0.000 0.244 502 G C 0.740 175.652 174.900 0.020 0.000 0.998 502 G CA 0.160 45.267 45.100 0.013 0.000 0.621 502 G HN 1.006 nan 8.290 nan 0.000 0.519 503 G N 0.030 108.838 108.800 0.014 0.000 2.566 503 G HA2 -0.073 3.887 3.960 0.000 0.000 0.280 503 G HA3 -0.073 3.887 3.960 0.000 0.000 0.280 503 G C 0.860 175.783 174.900 0.038 0.000 1.225 503 G CA 1.123 46.234 45.100 0.018 0.000 0.966 503 G HN 1.768 nan 8.290 nan 0.000 0.560 504 M N -0.592 119.040 119.600 0.053 0.000 2.436 504 M HA -0.221 4.259 4.480 0.000 0.000 0.197 504 M C 1.565 177.922 176.300 0.096 0.000 0.442 504 M CA 0.735 56.099 55.300 0.106 0.000 0.473 504 M CB -1.466 31.250 32.600 0.194 0.000 1.685 504 M HN 0.525 nan 8.290 nan 0.000 0.835 505 I N 0.055 120.650 120.570 0.043 0.000 2.118 505 I HA -0.276 3.895 4.170 0.000 0.000 0.241 505 I C 2.194 178.316 176.117 0.008 0.000 1.070 505 I CA 2.288 63.594 61.300 0.011 0.000 1.327 505 I CB -0.953 37.045 38.000 -0.003 0.000 1.034 505 I HN 0.512 nan 8.210 nan 0.000 0.405 506 E N 0.240 120.459 120.200 0.031 0.000 2.031 506 E HA -0.240 4.110 4.350 0.000 0.000 0.193 506 E C 2.166 178.804 176.600 0.063 0.000 0.994 506 E CA 1.220 57.638 56.400 0.029 0.000 0.800 506 E CB -0.351 29.367 29.700 0.030 0.000 0.752 506 E HN 0.340 nan 8.360 nan 0.000 0.447 507 F N 2.129 122.042 119.950 -0.062 0.000 2.091 507 F HA -0.213 4.314 4.527 0.000 0.000 0.299 507 F C 2.132 177.875 175.800 -0.094 0.000 1.103 507 F CA 1.653 59.609 58.000 -0.073 0.000 1.228 507 F CB -0.113 38.855 39.000 -0.054 0.000 0.984 507 F HN -0.171 nan 8.300 nan 0.000 0.477 508 R N -0.216 120.170 120.500 -0.189 0.000 2.073 508 R HA -0.164 4.176 4.340 0.000 0.000 0.234 508 R C 2.519 178.655 176.300 -0.275 0.000 1.134 508 R CA 1.491 57.406 56.100 -0.308 0.000 0.952 508 R CB -0.574 29.638 30.300 -0.148 0.000 0.850 508 R HN 0.295 nan 8.270 nan 0.000 0.433 509 R N 0.399 120.792 120.500 -0.179 0.000 2.083 509 R HA -0.125 4.215 4.340 0.000 0.000 0.237 509 R C 1.843 178.031 176.300 -0.187 0.000 1.137 509 R CA 1.998 57.997 56.100 -0.168 0.000 0.951 509 R CB -0.277 29.956 30.300 -0.111 0.000 0.851 509 R HN 0.139 nan 8.270 nan 0.000 0.434 510 T N 1.652 116.102 114.554 -0.174 0.000 2.788 510 T HA -0.096 4.254 4.350 0.000 0.000 0.268 510 T C 1.802 176.337 174.700 -0.274 0.000 1.044 510 T CA 1.185 63.186 62.100 -0.165 0.000 1.139 510 T CB -0.074 68.746 68.868 -0.079 0.000 0.867 510 T HN 0.188 nan 8.240 nan 0.000 0.454 511 L N 1.198 122.141 121.223 -0.466 0.000 2.056 511 L HA -0.120 4.220 4.340 0.000 0.000 0.207 511 L C 3.137 179.628 176.870 -0.631 0.000 1.078 511 L CA 1.766 56.131 54.840 -0.791 0.000 0.749 511 L CB -1.203 40.230 42.059 -1.044 0.000 0.901 511 L HN 0.479 nan 8.230 nan 0.000 0.433 512 T N -1.777 112.591 114.554 -0.309 0.000 2.759 512 T HA -0.199 4.151 4.350 0.000 0.000 0.269 512 T C 1.823 176.584 174.700 0.100 0.000 1.042 512 T CA 1.131 63.198 62.100 -0.054 0.000 1.140 512 T CB -0.495 68.131 68.868 -0.405 0.000 0.864 512 T HN 0.239 nan 8.240 nan 0.000 0.455 513 L N 0.622 121.834 121.223 -0.018 0.000 2.109 513 L HA 0.026 4.366 4.340 0.000 0.000 0.207 513 L C 3.156 180.111 176.870 0.142 0.000 1.086 513 L CA 1.168 56.052 54.840 0.073 0.000 0.760 513 L CB -0.667 41.376 42.059 -0.026 0.000 0.910 513 L HN 0.308 nan 8.230 nan 0.000 0.437 514 S N -0.358 115.336 115.700 -0.009 0.000 2.387 514 S HA -0.043 4.427 4.470 0.000 0.000 0.226 514 S C 1.864 176.531 174.600 0.113 0.000 1.026 514 S CA 1.046 59.269 58.200 0.038 0.000 0.972 514 S CB -0.232 62.904 63.200 -0.106 0.000 0.814 514 S HN 0.274 nan 8.310 nan 0.000 0.477 515 F N 0.268 120.189 119.950 -0.048 0.000 2.102 515 F HA -0.119 4.408 4.527 0.000 0.000 0.298 515 F C 2.166 177.943 175.800 -0.039 0.000 1.105 515 F CA 0.838 58.660 58.000 -0.296 0.000 1.239 515 F CB -0.330 38.624 39.000 -0.077 0.000 0.991 515 F HN 0.199 nan 8.300 nan 0.000 0.474 516 F N 0.412 120.567 119.950 0.343 0.000 2.134 516 F HA -0.284 4.243 4.527 0.000 0.000 0.299 516 F C 2.173 178.229 175.800 0.427 0.000 1.097 516 F CA 1.192 59.437 58.000 0.408 0.000 1.264 516 F CB -0.756 38.453 39.000 0.348 0.000 1.001 516 F HN -0.053 nan 8.300 nan 0.000 0.479 517 F N 1.597 121.630 119.950 0.139 0.000 2.126 517 F HA -0.203 4.324 4.527 0.000 0.000 0.299 517 F C 2.264 178.100 175.800 0.060 0.000 1.096 517 F CA 1.926 59.955 58.000 0.048 0.000 1.255 517 F CB -0.731 38.298 39.000 0.050 0.000 0.997 517 F HN -0.103 nan 8.300 nan 0.000 0.479 518 K N -0.903 119.449 120.400 -0.080 0.000 2.057 518 K HA -0.222 4.098 4.320 0.000 0.000 0.207 518 K C 2.137 178.782 176.600 0.075 0.000 1.049 518 K CA 1.721 57.920 56.287 -0.146 0.000 0.931 518 K CB -0.814 31.509 32.500 -0.294 0.000 0.714 518 K HN 0.294 nan 8.250 nan 0.000 0.440 519 F N 1.349 121.314 119.950 0.024 0.000 2.069 519 F HA -0.285 4.242 4.527 0.000 0.000 0.298 519 F C 2.253 178.071 175.800 0.031 0.000 1.113 519 F CA 1.277 59.336 58.000 0.097 0.000 1.214 519 F CB -0.946 38.103 39.000 0.081 0.000 0.978 519 F HN 0.058 nan 8.300 nan 0.000 0.474 520 Y N 0.834 120.914 120.300 -0.367 0.000 2.014 520 Y HA -0.307 4.243 4.550 0.000 0.000 0.272 520 Y C 2.263 178.119 175.900 -0.074 0.000 1.164 520 Y CA 2.535 60.487 58.100 -0.246 0.000 1.114 520 Y CB -0.862 37.339 38.460 -0.432 0.000 0.961 520 Y HN 0.125 nan 8.280 nan 0.000 0.489 521 L N -0.763 120.320 121.223 -0.233 0.000 2.079 521 L HA -0.273 4.067 4.340 0.000 0.000 0.210 521 L C 2.336 179.065 176.870 -0.234 0.000 1.081 521 L CA 1.921 56.582 54.840 -0.298 0.000 0.752 521 L CB -1.059 40.786 42.059 -0.356 0.000 0.896 521 L HN 0.300 nan 8.230 nan 0.000 0.433 522 T N -0.625 113.831 114.554 -0.164 0.000 2.777 522 T HA -0.123 4.227 4.350 0.000 0.000 0.266 522 T C 2.053 176.597 174.700 -0.260 0.000 1.040 522 T CA 1.156 63.183 62.100 -0.121 0.000 1.141 522 T CB -0.203 68.690 68.868 0.041 0.000 0.868 522 T HN 0.050 nan 8.240 nan 0.000 0.444 523 V N 1.661 121.336 119.914 -0.398 0.000 2.332 523 V HA -0.154 3.966 4.120 0.000 0.000 0.248 523 V C 2.479 178.215 176.094 -0.596 0.000 1.055 523 V CA 1.502 63.411 62.300 -0.652 0.000 1.038 523 V CB -0.687 30.575 31.823 -0.935 0.000 0.651 523 V HN 0.439 nan 8.190 nan 0.000 0.450 524 L N -0.378 120.608 121.223 -0.394 0.000 2.046 524 L HA -0.194 4.146 4.340 0.000 0.000 0.208 524 L C 2.652 179.357 176.870 -0.275 0.000 1.077 524 L CA 1.810 56.462 54.840 -0.313 0.000 0.747 524 L CB -0.600 41.294 42.059 -0.276 0.000 0.896 524 L HN 0.302 nan 8.230 nan 0.000 0.432 525 K N 0.816 121.071 120.400 -0.241 0.000 2.057 525 K HA -0.199 4.121 4.320 0.000 0.000 0.207 525 K C 1.999 178.472 176.600 -0.211 0.000 1.049 525 K CA 1.402 57.581 56.287 -0.180 0.000 0.931 525 K CB 0.064 32.488 32.500 -0.126 0.000 0.714 525 K HN 0.227 nan 8.250 nan 0.000 0.440 526 K N 0.324 120.530 120.400 -0.324 0.000 2.360 526 K HA -0.065 4.255 4.320 0.000 0.000 0.201 526 K C 1.924 178.262 176.600 -0.436 0.000 1.046 526 K CA 0.743 56.790 56.287 -0.400 0.000 0.945 526 K CB 0.127 32.222 32.500 -0.675 0.000 0.750 526 K HN 0.183 nan 8.250 nan 0.000 0.464 527 L N -0.851 120.113 121.223 -0.432 0.000 2.356 527 L HA 0.142 4.482 4.340 0.000 0.000 0.193 527 L C 1.532 178.299 176.870 -0.173 0.000 1.087 527 L CA 0.057 54.717 54.840 -0.300 0.000 0.817 527 L CB -0.406 41.423 42.059 -0.384 0.000 1.035 527 L HN 0.099 nan 8.230 nan 0.000 0.482 528 G N 0.000 108.700 108.800 -0.167 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 45.036 45.100 -0.106 0.000 0.502 528 G HN 0.000 nan 8.290 nan 0.000 0.925