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 3etr_1_M 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 0.000 177.278 177.300 -0.037 0.000 1.155 224 P CA 0.000 62.961 63.100 -0.232 0.000 0.800 224 P CB 0.000 31.367 31.700 -0.555 0.000 0.726 225 K N 0.547 120.979 120.400 0.054 0.000 2.123 225 K HA 0.562 4.882 4.320 -0.000 0.000 0.248 225 K C 0.016 176.757 176.600 0.236 0.000 0.969 225 K CA -1.011 55.345 56.287 0.115 0.000 0.882 225 K CB 1.926 34.467 32.500 0.068 0.000 1.080 225 K HN 0.470 nan 8.250 nan 0.000 0.441 226 Q N 1.942 121.840 119.800 0.163 0.000 2.315 226 Q HA 0.065 4.404 4.340 -0.000 0.000 0.289 226 Q C -1.083 174.949 176.000 0.054 0.000 1.044 226 Q CA 0.069 55.948 55.803 0.126 0.000 0.920 226 Q CB 0.446 29.219 28.738 0.058 0.000 1.214 226 Q HN 0.526 nan 8.270 nan 0.000 0.392 227 L N 4.056 125.265 121.223 -0.024 0.000 2.342 227 L HA 0.619 4.959 4.340 -0.000 0.000 0.271 227 L C -0.217 176.427 176.870 -0.377 0.000 1.008 227 L CA -0.804 53.895 54.840 -0.235 0.000 0.818 227 L CB 1.993 43.873 42.059 -0.298 0.000 1.296 227 L HN 0.631 nan 8.230 nan 0.000 0.427 228 R N 2.198 122.403 120.500 -0.493 0.000 2.480 228 R HA 0.594 4.934 4.340 -0.000 0.000 0.306 228 R C -1.917 174.082 176.300 -0.501 0.000 0.958 228 R CA -0.426 55.461 56.100 -0.355 0.000 0.861 228 R CB 1.340 31.551 30.300 -0.150 0.000 1.171 228 R HN 0.418 nan 8.270 nan 0.000 0.445 229 F N 2.214 122.227 119.950 0.106 0.000 2.507 229 F HA 0.386 4.913 4.527 -0.000 0.000 0.325 229 F C 0.003 175.841 175.800 0.064 0.000 1.116 229 F CA -0.799 57.230 58.000 0.049 0.000 0.930 229 F CB 2.289 41.264 39.000 -0.041 0.000 1.146 229 F HN 0.332 nan 8.300 nan 0.000 0.447 230 E N 1.582 121.906 120.200 0.206 0.000 2.176 230 E HA 0.529 4.879 4.350 -0.000 0.000 0.267 230 E C -0.029 176.627 176.600 0.094 0.000 0.893 230 E CA -0.606 55.869 56.400 0.125 0.000 0.761 230 E CB 2.159 31.905 29.700 0.077 0.000 1.133 230 E HN 0.809 nan 8.360 nan 0.000 0.409 231 G N 1.599 110.446 108.800 0.079 0.000 2.795 231 G HA2 0.084 4.044 3.960 -0.000 0.000 0.267 231 G HA3 0.084 4.044 3.960 -0.000 0.000 0.267 231 G C 0.454 175.371 174.900 0.030 0.000 1.362 231 G CA -0.322 44.803 45.100 0.043 0.000 1.048 231 G HN 0.538 nan 8.290 nan 0.000 0.547 232 E N -0.617 119.592 120.200 0.015 0.000 2.110 232 E HA -0.088 4.262 4.350 -0.000 0.000 0.193 232 E C 2.106 178.713 176.600 0.012 0.000 0.988 232 E CA 0.964 57.369 56.400 0.009 0.000 0.804 232 E CB 0.073 29.771 29.700 -0.002 0.000 0.745 232 E HN 0.358 nan 8.360 nan 0.000 0.458 233 R N -0.853 119.657 120.500 0.018 0.000 2.521 233 R HA 0.229 4.569 4.340 -0.000 0.000 0.289 233 R C -0.555 175.766 176.300 0.035 0.000 0.936 233 R CA -0.033 56.077 56.100 0.017 0.000 1.089 233 R CB 1.806 32.107 30.300 0.001 0.000 1.348 233 R HN -0.128 nan 8.270 nan 0.000 0.536 234 V N 1.374 121.323 119.914 0.058 0.000 2.686 234 V HA 0.307 4.427 4.120 -0.000 0.000 0.306 234 V C -0.445 175.720 176.094 0.118 0.000 1.065 234 V CA -0.717 61.640 62.300 0.095 0.000 0.894 234 V CB 2.302 34.206 31.823 0.136 0.000 1.004 234 V HN 0.027 nan 8.190 nan 0.000 0.424 235 T N 4.701 119.317 114.554 0.103 0.000 2.795 235 T HA 0.356 4.706 4.350 -0.000 0.000 0.282 235 T C -0.860 173.949 174.700 0.182 0.000 0.980 235 T CA -0.212 61.958 62.100 0.118 0.000 1.012 235 T CB 0.987 69.870 68.868 0.025 0.000 0.936 235 T HN 0.677 nan 8.240 nan 0.000 0.457 236 W N 5.484 126.807 121.300 0.038 0.000 2.417 236 W HA 0.594 5.254 4.660 -0.000 0.000 0.315 236 W C -1.905 174.608 176.519 -0.009 0.000 1.045 236 W CA -1.399 55.975 57.345 0.049 0.000 1.221 236 W CB 0.501 30.055 29.460 0.156 0.000 1.309 236 W HN 0.518 nan 8.180 nan 0.000 0.453 237 I N 5.295 125.799 120.570 -0.111 0.000 2.362 237 I HA 0.032 4.202 4.170 -0.000 0.000 0.289 237 I C 0.040 176.055 176.117 -0.169 0.000 0.994 237 I CA -0.604 60.642 61.300 -0.090 0.000 1.158 237 I CB 1.837 39.770 38.000 -0.112 0.000 1.315 237 I HN 0.281 nan 8.210 nan 0.000 0.451 238 Q N 5.692 125.461 119.800 -0.052 0.000 2.337 238 Q HA 0.488 4.827 4.340 -0.000 0.000 0.255 238 Q C -0.464 175.452 176.000 -0.139 0.000 0.997 238 Q CA -0.309 55.393 55.803 -0.168 0.000 0.925 238 Q CB 1.209 29.765 28.738 -0.302 0.000 1.212 238 Q HN 0.697 nan 8.270 nan 0.000 0.436 239 A N 3.108 125.862 122.820 -0.110 0.000 2.362 239 A HA 0.354 4.674 4.320 -0.000 0.000 0.276 239 A C 0.852 178.530 177.584 0.157 0.000 1.153 239 A CA 0.078 52.120 52.037 0.010 0.000 0.813 239 A CB 0.378 19.366 19.000 -0.020 0.000 1.081 239 A HN 0.957 nan 8.150 nan 0.000 0.507 240 S N 1.425 117.263 115.700 0.230 0.000 2.470 240 S HA 0.112 4.582 4.470 -0.000 0.000 0.225 240 S C 0.842 175.545 174.600 0.170 0.000 1.006 240 S CA 0.829 59.213 58.200 0.306 0.000 0.934 240 S CB -0.398 62.952 63.200 0.250 0.000 0.778 240 S HN 1.361 nan 8.310 nan 0.000 0.517 241 T N -1.839 112.779 114.554 0.108 0.000 2.900 241 T HA 0.603 4.953 4.350 -0.000 0.000 0.303 241 T C 0.360 175.088 174.700 0.046 0.000 1.142 241 T CA -0.819 61.320 62.100 0.066 0.000 1.007 241 T CB 1.407 70.302 68.868 0.045 0.000 1.156 241 T HN -0.065 nan 8.240 nan 0.000 0.490 242 L N 1.434 122.676 121.223 0.032 0.000 2.079 242 L HA -0.028 4.312 4.340 -0.000 0.000 0.210 242 L C 2.310 179.187 176.870 0.010 0.000 1.081 242 L CA 1.907 56.757 54.840 0.017 0.000 0.752 242 L CB -0.740 41.325 42.059 0.010 0.000 0.896 242 L HN 0.717 nan 8.230 nan 0.000 0.433 243 K N -0.061 120.346 120.400 0.011 0.000 2.009 243 K HA -0.199 4.121 4.320 -0.000 0.000 0.210 243 K C 1.921 178.526 176.600 0.008 0.000 1.049 243 K CA 1.911 58.202 56.287 0.007 0.000 0.929 243 K CB -1.044 31.460 32.500 0.006 0.000 0.714 243 K HN 0.464 nan 8.250 nan 0.000 0.440 244 E N 0.726 120.935 120.200 0.016 0.000 2.049 244 E HA -0.204 4.146 4.350 -0.000 0.000 0.198 244 E C 1.980 178.586 176.600 0.010 0.000 1.007 244 E CA 1.195 57.605 56.400 0.017 0.000 0.809 244 E CB -0.292 29.425 29.700 0.029 0.000 0.749 244 E HN 0.096 nan 8.360 nan 0.000 0.450 245 L N 1.267 122.494 121.223 0.007 0.000 1.971 245 L HA -0.223 4.117 4.340 -0.000 0.000 0.215 245 L C 2.135 179.001 176.870 -0.007 0.000 1.072 245 L CA 1.743 56.579 54.840 -0.007 0.000 0.758 245 L CB -0.666 41.388 42.059 -0.009 0.000 0.889 245 L HN 0.159 nan 8.230 nan 0.000 0.433 246 L N -0.774 120.446 121.223 -0.005 0.000 2.127 246 L HA -0.204 4.136 4.340 -0.000 0.000 0.211 246 L C 2.200 179.064 176.870 -0.010 0.000 1.089 246 L CA 1.241 56.076 54.840 -0.009 0.000 0.757 246 L CB -0.941 41.113 42.059 -0.009 0.000 0.899 246 L HN 0.339 nan 8.230 nan 0.000 0.434 247 D N 0.223 120.620 120.400 -0.006 0.000 2.120 247 D HA -0.072 4.568 4.640 -0.000 0.000 0.202 247 D C 2.466 178.761 176.300 -0.008 0.000 0.972 247 D CA 0.896 54.890 54.000 -0.011 0.000 0.837 247 D CB -0.127 40.670 40.800 -0.005 0.000 0.989 247 D HN 0.219 nan 8.370 nan 0.000 0.469 248 L N 0.607 121.843 121.223 0.023 0.000 1.990 248 L HA -0.238 4.102 4.340 -0.000 0.000 0.213 248 L C 2.418 179.335 176.870 0.078 0.000 1.072 248 L CA 1.276 56.169 54.840 0.088 0.000 0.755 248 L CB -0.342 41.762 42.059 0.075 0.000 0.889 248 L HN -0.039 nan 8.230 nan 0.000 0.432 249 K N 0.042 120.457 120.400 0.025 0.000 2.097 249 K HA -0.112 4.208 4.320 -0.000 0.000 0.206 249 K C 2.002 178.593 176.600 -0.014 0.000 1.049 249 K CA 1.404 57.697 56.287 0.009 0.000 0.933 249 K CB -0.299 32.194 32.500 -0.010 0.000 0.717 249 K HN 0.283 nan 8.250 nan 0.000 0.442 250 A N 0.406 123.207 122.820 -0.032 0.000 1.898 250 A HA -0.190 4.130 4.320 -0.000 0.000 0.216 250 A C 2.014 179.537 177.584 -0.100 0.000 1.181 250 A CA 1.582 53.588 52.037 -0.051 0.000 0.620 250 A CB -0.485 18.489 19.000 -0.043 0.000 0.819 250 A HN 0.479 nan 8.150 nan 0.000 0.442 251 Q N -0.881 118.821 119.800 -0.163 0.000 2.119 251 Q HA -0.074 4.266 4.340 -0.000 0.000 0.201 251 Q C -0.056 175.605 176.000 -0.565 0.000 0.972 251 Q CA 1.032 56.610 55.803 -0.376 0.000 0.847 251 Q CB 0.002 28.456 28.738 -0.474 0.000 0.903 251 Q HN 0.763 nan 8.270 nan 0.000 0.433 252 H N -0.997 118.062 119.070 -0.019 0.000 2.423 252 H HA 0.193 4.749 4.556 -0.000 0.000 0.237 252 H C -2.053 173.262 175.328 -0.022 0.000 1.391 252 H CA -1.988 54.050 56.048 -0.017 0.000 1.453 252 H CB 1.095 30.844 29.762 -0.021 0.000 1.484 252 H HN 0.075 nan 8.280 nan 0.000 0.505 253 P HA -0.197 nan 4.420 nan 0.000 0.217 253 P C 1.686 179.000 177.300 0.023 0.000 1.148 253 P CA 1.258 64.368 63.100 0.017 0.000 0.828 253 P CB 0.475 32.177 31.700 0.003 0.000 0.783 254 E N -0.117 120.111 120.200 0.047 0.000 2.442 254 E HA 0.047 4.397 4.350 -0.000 0.000 0.195 254 E C 0.626 177.240 176.600 0.023 0.000 1.030 254 E CA 0.071 56.495 56.400 0.041 0.000 0.869 254 E CB -0.879 28.861 29.700 0.067 0.000 0.857 254 E HN 0.006 nan 8.360 nan 0.000 0.505 255 A N 2.205 125.039 122.820 0.024 0.000 2.565 255 A HA 0.067 4.387 4.320 -0.000 0.000 0.237 255 A C 0.178 177.705 177.584 -0.095 0.000 1.053 255 A CA 0.033 52.055 52.037 -0.025 0.000 0.755 255 A CB 0.182 19.169 19.000 -0.021 0.000 0.980 255 A HN -0.027 nan 8.150 nan 0.000 0.506 256 K N 2.096 122.402 120.400 -0.157 0.000 2.234 256 K HA 0.358 4.678 4.320 -0.000 0.000 0.282 256 K C -0.268 176.188 176.600 -0.240 0.000 1.039 256 K CA -0.114 56.015 56.287 -0.263 0.000 0.928 256 K CB 0.942 33.167 32.500 -0.458 0.000 1.039 256 K HN 0.626 nan 8.250 nan 0.000 0.470 257 L N 3.503 124.599 121.223 -0.212 0.000 2.290 257 L HA 0.321 4.661 4.340 -0.000 0.000 0.284 257 L C -0.030 176.713 176.870 -0.212 0.000 1.078 257 L CA -0.850 53.866 54.840 -0.208 0.000 0.815 257 L CB 0.966 42.941 42.059 -0.139 0.000 1.162 257 L HN 0.111 nan 8.230 nan 0.000 0.435 258 V N 4.555 124.308 119.914 -0.269 0.000 2.555 258 V HA 0.420 4.540 4.120 -0.000 0.000 0.302 258 V C 0.493 176.513 176.094 -0.123 0.000 1.038 258 V CA -0.366 61.822 62.300 -0.187 0.000 0.887 258 V CB 2.276 33.966 31.823 -0.220 0.000 0.991 258 V HN 0.654 nan 8.190 nan 0.000 0.434 259 V N 2.842 122.741 119.914 -0.025 0.000 3.927 259 V HA 0.292 4.412 4.120 -0.000 0.000 0.190 259 V C 1.981 178.116 176.094 0.068 0.000 1.201 259 V CA 1.119 63.429 62.300 0.017 0.000 1.324 259 V CB -0.377 31.455 31.823 0.014 0.000 1.545 259 V HN 0.853 nan 8.190 nan 0.000 0.534 260 G N -0.641 108.196 108.800 0.063 0.000 2.453 260 G HA2 -0.109 3.851 3.960 -0.000 0.000 0.215 260 G HA3 -0.109 3.851 3.960 -0.000 0.000 0.215 260 G C 0.811 175.766 174.900 0.092 0.000 1.147 260 G CA 1.026 46.172 45.100 0.077 0.000 0.802 260 G HN 0.634 nan 8.290 nan 0.000 0.535 261 N N -1.003 117.751 118.700 0.090 0.000 2.965 261 N HA -0.226 4.514 4.740 -0.000 0.000 0.232 261 N C 1.405 176.975 175.510 0.101 0.000 0.913 261 N CA 1.989 55.103 53.050 0.107 0.000 0.981 261 N CB -1.842 36.730 38.487 0.142 0.000 1.077 261 N HN 0.411 nan 8.380 nan 0.000 0.589 262 T N -3.809 110.800 114.554 0.091 0.000 3.113 262 T HA 0.089 4.439 4.350 -0.000 0.000 0.263 262 T C 1.313 176.067 174.700 0.090 0.000 1.143 262 T CA 1.407 63.562 62.100 0.093 0.000 1.090 262 T CB 0.254 69.178 68.868 0.093 0.000 0.922 262 T HN 0.349 nan 8.240 nan 0.000 0.521 263 E N 0.465 120.715 120.200 0.084 0.000 2.279 263 E HA 0.253 4.602 4.350 -0.000 0.000 0.199 263 E C 1.801 178.463 176.600 0.104 0.000 0.893 263 E CA -0.064 56.383 56.400 0.078 0.000 0.978 263 E CB -0.145 29.584 29.700 0.049 0.000 0.964 263 E HN 0.273 nan 8.360 nan 0.000 0.486 264 I N 1.160 121.784 120.570 0.090 0.000 2.394 264 I HA -0.030 4.139 4.170 -0.000 0.000 0.251 264 I C 2.223 178.455 176.117 0.192 0.000 1.136 264 I CA 1.495 62.875 61.300 0.133 0.000 1.425 264 I CB -1.603 36.433 38.000 0.059 0.000 1.079 264 I HN 0.251 nan 8.210 nan 0.000 0.425 265 G N 1.511 110.406 108.800 0.158 0.000 2.440 265 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.218 265 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.218 265 G C 1.594 176.601 174.900 0.177 0.000 1.154 265 G CA 0.402 45.590 45.100 0.148 0.000 0.767 265 G HN 0.206 nan 8.290 nan 0.000 0.552 266 I N 1.132 121.842 120.570 0.233 0.000 2.202 266 I HA -0.060 4.110 4.170 -0.000 0.000 0.242 266 I C 2.570 178.876 176.117 0.314 0.000 1.091 266 I CA 0.753 62.275 61.300 0.370 0.000 1.368 266 I CB -1.355 36.803 38.000 0.263 0.000 1.058 266 I HN 0.314 nan 8.210 nan 0.000 0.410 267 E N 0.397 120.741 120.200 0.240 0.000 2.085 267 E HA -0.216 4.134 4.350 -0.000 0.000 0.194 267 E C 2.311 179.008 176.600 0.162 0.000 0.994 267 E CA 1.336 57.878 56.400 0.236 0.000 0.801 267 E CB -0.133 29.768 29.700 0.336 0.000 0.743 267 E HN 0.471 nan 8.360 nan 0.000 0.453 268 M N 0.318 120.010 119.600 0.154 0.000 2.175 268 M HA -0.128 4.352 4.480 -0.000 0.000 0.264 268 M C 2.415 178.681 176.300 -0.056 0.000 1.063 268 M CA 1.257 56.576 55.300 0.032 0.000 1.119 268 M CB -0.218 32.427 32.600 0.075 0.000 1.377 268 M HN -0.052 nan 8.290 nan 0.000 0.415 269 K N 0.357 120.693 120.400 -0.107 0.000 2.044 269 K HA -0.037 4.283 4.320 -0.000 0.000 0.204 269 K C 1.360 177.695 176.600 -0.442 0.000 1.045 269 K CA 1.306 57.349 56.287 -0.407 0.000 0.951 269 K CB 0.165 32.206 32.500 -0.765 0.000 0.738 269 K HN 0.173 nan 8.250 nan 0.000 0.443 270 F N 0.065 120.030 119.950 0.025 0.000 2.717 270 F HA 0.229 4.756 4.527 -0.000 0.000 0.295 270 F C 1.894 177.707 175.800 0.022 0.000 1.117 270 F CA 0.064 58.076 58.000 0.021 0.000 1.361 270 F CB 0.486 39.502 39.000 0.025 0.000 1.112 270 F HN -0.073 nan 8.300 nan 0.000 0.594 271 K N 0.265 120.771 120.400 0.178 0.000 2.358 271 K HA 0.095 4.415 4.320 -0.000 0.000 0.200 271 K C -0.155 176.469 176.600 0.040 0.000 1.030 271 K CA 0.181 56.537 56.287 0.116 0.000 1.097 271 K CB 0.109 32.691 32.500 0.136 0.000 0.862 271 K HN -0.042 nan 8.250 nan 0.000 0.534 272 N N 2.744 121.444 118.700 -0.000 0.000 2.696 272 N HA -0.159 4.581 4.740 -0.000 0.000 0.256 272 N C -1.241 174.204 175.510 -0.108 0.000 1.031 272 N CA 0.931 53.947 53.050 -0.056 0.000 0.730 272 N CB -0.786 37.677 38.487 -0.039 0.000 0.894 272 N HN 0.464 nan 8.380 nan 0.000 0.544 273 Q N 0.350 120.045 119.800 -0.176 0.000 2.245 273 Q HA 0.517 4.857 4.340 -0.000 0.000 0.256 273 Q C 0.073 175.745 176.000 -0.547 0.000 0.942 273 Q CA -0.714 54.843 55.803 -0.409 0.000 0.896 273 Q CB 2.214 30.622 28.738 -0.550 0.000 1.272 273 Q HN 0.375 nan 8.270 nan 0.000 0.442 274 L N 2.758 123.637 121.223 -0.572 0.000 2.305 274 L HA 0.489 4.829 4.340 -0.000 0.000 0.284 274 L C -1.604 174.932 176.870 -0.556 0.000 1.013 274 L CA -0.230 54.348 54.840 -0.435 0.000 0.819 274 L CB 0.508 42.447 42.059 -0.198 0.000 1.227 274 L HN 0.416 nan 8.230 nan 0.000 0.417 275 F N 7.068 127.028 119.950 0.017 0.000 2.308 275 F HA 0.463 4.990 4.527 -0.000 0.000 0.370 275 F C -1.325 174.482 175.800 0.012 0.000 1.100 275 F CA -1.445 56.562 58.000 0.010 0.000 1.108 275 F CB 0.981 39.984 39.000 0.005 0.000 1.293 275 F HN 0.475 nan 8.300 nan 0.000 0.478 276 P HA -0.067 nan 4.420 nan 0.000 0.233 276 P C 0.011 177.345 177.300 0.057 0.000 1.167 276 P CA 0.827 63.969 63.100 0.071 0.000 0.770 276 P CB 0.327 32.051 31.700 0.041 0.000 0.837 277 M N 0.137 119.771 119.600 0.056 0.000 2.204 277 M HA 0.457 4.936 4.480 -0.000 0.000 0.293 277 M C -1.756 174.513 176.300 -0.051 0.000 0.994 277 M CA -0.718 54.563 55.300 -0.031 0.000 0.925 277 M CB 1.536 34.069 32.600 -0.113 0.000 1.577 277 M HN -0.318 nan 8.290 nan 0.000 0.439 278 I N 5.735 126.238 120.570 -0.112 0.000 2.545 278 I HA 0.512 4.682 4.170 -0.000 0.000 0.292 278 I C -1.177 174.684 176.117 -0.427 0.000 1.040 278 I CA -0.710 60.430 61.300 -0.267 0.000 1.068 278 I CB 2.216 40.037 38.000 -0.298 0.000 1.251 278 I HN 0.664 nan 8.210 nan 0.000 0.424 279 I N 5.450 125.768 120.570 -0.420 0.000 2.362 279 I HA 0.280 4.450 4.170 -0.000 0.000 0.289 279 I C -0.242 175.552 176.117 -0.537 0.000 0.994 279 I CA -0.422 60.622 61.300 -0.426 0.000 1.158 279 I CB 1.553 39.419 38.000 -0.223 0.000 1.315 279 I HN 0.522 nan 8.210 nan 0.000 0.451 280 C N 9.205 128.093 119.300 -0.687 0.000 2.347 280 C HA 0.532 4.992 4.460 -0.000 0.000 0.353 280 C C -1.462 173.373 174.990 -0.257 0.000 1.273 280 C CA -1.297 57.427 59.018 -0.489 0.000 1.861 280 C CB 0.469 27.934 27.740 -0.458 0.000 2.420 280 C HN 0.676 nan 8.230 nan 0.000 0.542 281 P HA 0.191 nan 4.420 nan 0.000 0.280 281 P C 0.845 178.154 177.300 0.015 0.000 1.431 281 P CA 0.302 63.368 63.100 -0.057 0.000 1.058 281 P CB 0.173 31.845 31.700 -0.047 0.000 1.521 282 A N -0.439 122.384 122.820 0.004 0.000 2.032 282 A HA -0.151 4.168 4.320 -0.000 0.000 0.221 282 A C 1.665 179.395 177.584 0.244 0.000 1.165 282 A CA 1.158 53.250 52.037 0.092 0.000 0.645 282 A CB -1.540 17.508 19.000 0.081 0.000 0.807 282 A HN 0.187 nan 8.150 nan 0.000 0.453 283 W N -0.084 121.245 121.300 0.049 0.000 2.584 283 W HA 0.243 4.903 4.660 -0.000 0.000 0.264 283 W C 0.475 177.010 176.519 0.027 0.000 1.264 283 W CA -0.614 56.758 57.345 0.045 0.000 1.306 283 W CB -0.515 28.978 29.460 0.055 0.000 1.110 283 W HN 0.105 nan 8.180 nan 0.000 0.606 284 I N 3.621 124.331 120.570 0.234 0.000 2.494 284 I HA 0.027 4.197 4.170 -0.000 0.000 0.289 284 I C -1.837 174.332 176.117 0.086 0.000 1.106 284 I CA -1.551 59.830 61.300 0.134 0.000 1.369 284 I CB 0.056 38.110 38.000 0.090 0.000 1.410 284 I HN -0.477 nan 8.210 nan 0.000 0.523 285 P HA 0.214 nan 4.420 nan 0.000 0.271 285 P C -0.577 176.738 177.300 0.025 0.000 1.218 285 P CA 0.007 63.128 63.100 0.035 0.000 0.780 285 P CB 0.588 32.298 31.700 0.017 0.000 0.901 286 E N -0.452 119.757 120.200 0.014 0.000 7.979 286 E HA -0.185 4.164 4.350 -0.000 0.000 0.506 286 E C 0.502 177.112 176.600 0.016 0.000 1.443 286 E CA -0.048 56.355 56.400 0.005 0.000 2.705 286 E CB -1.559 28.144 29.700 0.004 0.000 1.092 286 E HN 0.293 nan 8.360 nan 0.000 0.317 287 L N -1.407 119.822 121.223 0.010 0.000 5.179 287 L HA -0.419 3.921 4.340 -0.000 0.000 0.457 287 L C 1.202 178.093 176.870 0.034 0.000 1.005 287 L CA 2.154 57.005 54.840 0.020 0.000 0.835 287 L CB -1.018 41.057 42.059 0.026 0.000 1.456 287 L HN 0.541 nan 8.230 nan 0.000 0.888 288 N N -1.197 117.525 118.700 0.037 0.000 2.166 288 N HA 0.281 5.021 4.740 -0.000 0.000 0.213 288 N C 0.562 176.093 175.510 0.034 0.000 1.222 288 N CA 0.654 53.733 53.050 0.049 0.000 0.900 288 N CB 0.733 39.255 38.487 0.057 0.000 1.055 288 N HN 0.308 nan 8.380 nan 0.000 0.515 289 A N 1.272 124.096 122.820 0.007 0.000 2.425 289 A HA 0.424 4.744 4.320 -0.000 0.000 0.249 289 A C 0.204 177.745 177.584 -0.072 0.000 1.084 289 A CA 0.089 52.112 52.037 -0.024 0.000 0.781 289 A CB 0.479 19.459 19.000 -0.033 0.000 1.019 289 A HN -0.044 nan 8.150 nan 0.000 0.490 290 V N 3.548 123.397 119.914 -0.107 0.000 2.349 290 V HA 0.298 4.418 4.120 -0.000 0.000 0.284 290 V C -0.281 175.678 176.094 -0.226 0.000 1.014 290 V CA -0.368 61.771 62.300 -0.268 0.000 0.826 290 V CB 0.745 32.425 31.823 -0.239 0.000 1.009 290 V HN 0.975 nan 8.190 nan 0.000 0.431 291 E N 3.437 123.465 120.200 -0.287 0.000 2.166 291 E HA 0.450 4.800 4.350 -0.000 0.000 0.275 291 E C -0.747 175.696 176.600 -0.261 0.000 0.941 291 E CA -0.668 55.631 56.400 -0.168 0.000 0.784 291 E CB 1.436 31.062 29.700 -0.122 0.000 1.115 291 E HN 0.677 nan 8.360 nan 0.000 0.399 292 H N 2.390 121.375 119.070 -0.141 0.000 2.690 292 H HA 0.282 4.838 4.556 -0.000 0.000 0.289 292 H C 0.209 175.529 175.328 -0.015 0.000 1.089 292 H CA -0.530 55.468 56.048 -0.082 0.000 1.299 292 H CB 1.107 30.853 29.762 -0.025 0.000 1.405 292 H HN 0.627 nan 8.280 nan 0.000 0.463 293 G N 2.677 111.520 108.800 0.073 0.000 2.795 293 G HA2 0.197 4.157 3.960 -0.000 0.000 0.267 293 G HA3 0.197 4.157 3.960 -0.000 0.000 0.267 293 G C -1.434 173.558 174.900 0.155 0.000 1.362 293 G CA -1.236 43.909 45.100 0.075 0.000 1.048 293 G HN 0.271 nan 8.290 nan 0.000 0.547 294 P HA 0.022 nan 4.420 nan 0.000 0.218 294 P C 1.139 178.550 177.300 0.184 0.000 1.149 294 P CA 1.077 64.242 63.100 0.108 0.000 0.817 294 P CB 0.390 32.117 31.700 0.046 0.000 0.785 295 E N -1.327 118.970 120.200 0.162 0.000 2.372 295 E HA 0.322 4.672 4.350 -0.000 0.000 0.201 295 E C 1.270 177.936 176.600 0.111 0.000 0.938 295 E CA 0.603 57.088 56.400 0.142 0.000 0.944 295 E CB 0.585 30.304 29.700 0.031 0.000 0.937 295 E HN 0.219 nan 8.360 nan 0.000 0.495 296 G N 0.680 109.443 108.800 -0.061 0.000 2.490 296 G HA2 0.489 4.449 3.960 -0.000 0.000 0.308 296 G HA3 0.489 4.449 3.960 -0.000 0.000 0.308 296 G C -1.572 173.091 174.900 -0.395 0.000 1.286 296 G CA -0.914 43.911 45.100 -0.459 0.000 0.825 296 G HN -0.026 nan 8.290 nan 0.000 0.479 297 I N 1.382 121.707 120.570 -0.409 0.000 2.354 297 I HA 0.496 4.666 4.170 -0.000 0.000 0.292 297 I C 0.231 176.010 176.117 -0.562 0.000 0.989 297 I CA -0.656 60.304 61.300 -0.565 0.000 1.188 297 I CB 1.946 39.459 38.000 -0.812 0.000 1.342 297 I HN 0.380 nan 8.210 nan 0.000 0.457 298 S N 6.588 121.919 115.700 -0.614 0.000 2.462 298 S HA 0.658 5.128 4.470 -0.000 0.000 0.294 298 S C -0.983 173.232 174.600 -0.643 0.000 1.144 298 S CA -0.371 57.557 58.200 -0.452 0.000 1.088 298 S CB 0.349 63.385 63.200 -0.274 0.000 1.009 298 S HN 0.330 nan 8.310 nan 0.000 0.484 299 F N 2.627 122.458 119.950 -0.199 0.000 2.477 299 F HA 0.508 5.035 4.527 -0.000 0.000 0.335 299 F C 1.179 176.902 175.800 -0.129 0.000 1.130 299 F CA -0.746 57.157 58.000 -0.162 0.000 0.948 299 F CB 1.478 40.380 39.000 -0.164 0.000 1.154 299 F HN 0.773 nan 8.300 nan 0.000 0.439 300 G N 1.169 110.003 108.800 0.056 0.000 2.368 300 G HA2 0.221 4.181 3.960 -0.000 0.000 0.233 300 G HA3 0.221 4.181 3.960 -0.000 0.000 0.233 300 G C 0.889 175.814 174.900 0.042 0.000 1.267 300 G CA 0.126 45.245 45.100 0.031 0.000 0.873 300 G HN 0.992 nan 8.290 nan 0.000 0.539 301 A N 2.225 125.051 122.820 0.010 0.000 2.125 301 A HA 0.213 4.533 4.320 -0.000 0.000 0.219 301 A C 2.505 180.096 177.584 0.011 0.000 1.156 301 A CA 2.081 54.118 52.037 0.001 0.000 0.671 301 A CB -0.131 18.863 19.000 -0.009 0.000 0.794 301 A HN 1.360 nan 8.150 nan 0.000 0.459 302 A N -1.413 121.420 122.820 0.022 0.000 2.195 302 A HA 0.246 4.566 4.320 -0.000 0.000 0.210 302 A C 0.948 178.551 177.584 0.032 0.000 1.165 302 A CA 0.130 52.183 52.037 0.027 0.000 0.806 302 A CB -0.792 18.230 19.000 0.037 0.000 0.847 302 A HN 0.465 nan 8.150 nan 0.000 0.482 303 C N 1.501 120.822 119.300 0.035 0.000 2.611 303 C HA 0.413 4.873 4.460 -0.000 0.000 0.416 303 C C 1.360 176.338 174.990 -0.020 0.000 1.366 303 C CA -0.540 58.496 59.018 0.030 0.000 1.761 303 C CB -1.074 26.711 27.740 0.075 0.000 2.619 303 C HN 0.632 nan 8.230 nan 0.000 0.606 304 A N 3.937 126.746 122.820 -0.017 0.000 2.425 304 A HA 0.372 4.692 4.320 -0.000 0.000 0.249 304 A C 1.110 178.631 177.584 -0.104 0.000 1.084 304 A CA -0.413 51.602 52.037 -0.036 0.000 0.781 304 A CB 0.112 19.106 19.000 -0.009 0.000 1.019 304 A HN 0.967 nan 8.150 nan 0.000 0.490 305 L N 2.005 123.151 121.223 -0.129 0.000 2.261 305 L HA -0.220 4.120 4.340 -0.000 0.000 0.216 305 L C 2.601 179.350 176.870 -0.203 0.000 1.114 305 L CA 1.744 56.449 54.840 -0.224 0.000 0.777 305 L CB -0.463 41.410 42.059 -0.311 0.000 0.910 305 L HN 0.957 nan 8.230 nan 0.000 0.440 306 S N -2.245 113.382 115.700 -0.122 0.000 2.446 306 S HA -0.054 4.416 4.470 -0.000 0.000 0.225 306 S C 2.025 176.582 174.600 -0.072 0.000 1.016 306 S CA 0.764 58.913 58.200 -0.084 0.000 0.943 306 S CB 0.054 63.231 63.200 -0.038 0.000 0.786 306 S HN 0.287 nan 8.310 nan 0.000 0.508 307 S N 1.731 117.390 115.700 -0.069 0.000 2.362 307 S HA 0.039 4.509 4.470 -0.000 0.000 0.221 307 S C 2.010 176.566 174.600 -0.073 0.000 1.032 307 S CA 1.009 59.190 58.200 -0.031 0.000 0.973 307 S CB -0.600 62.608 63.200 0.013 0.000 0.849 307 S HN 0.393 nan 8.310 nan 0.000 0.465 308 V N 2.171 121.921 119.914 -0.273 0.000 2.231 308 V HA -0.290 3.830 4.120 -0.000 0.000 0.250 308 V C 2.502 178.409 176.094 -0.312 0.000 1.058 308 V CA 2.365 64.302 62.300 -0.605 0.000 1.022 308 V CB -0.771 30.578 31.823 -0.790 0.000 0.640 308 V HN 0.540 nan 8.190 nan 0.000 0.445 309 E N 0.309 120.373 120.200 -0.226 0.000 2.070 309 E HA -0.314 4.036 4.350 -0.000 0.000 0.197 309 E C 2.342 178.897 176.600 -0.074 0.000 1.004 309 E CA 2.107 58.423 56.400 -0.140 0.000 0.805 309 E CB -0.252 29.377 29.700 -0.118 0.000 0.744 309 E HN 0.595 nan 8.360 nan 0.000 0.451 310 K N -0.392 119.980 120.400 -0.046 0.000 2.103 310 K HA -0.103 4.217 4.320 -0.000 0.000 0.204 310 K C 2.030 178.641 176.600 0.019 0.000 1.052 310 K CA 1.689 57.973 56.287 -0.005 0.000 0.945 310 K CB -0.193 32.311 32.500 0.006 0.000 0.722 310 K HN 0.101 nan 8.250 nan 0.000 0.443 311 T N 2.227 116.808 114.554 0.046 0.000 2.652 311 T HA -0.148 4.202 4.350 -0.000 0.000 0.267 311 T C 1.811 176.526 174.700 0.025 0.000 1.039 311 T CA 1.395 63.550 62.100 0.092 0.000 1.153 311 T CB -0.157 68.857 68.868 0.242 0.000 0.863 311 T HN 0.069 nan 8.240 nan 0.000 0.428 312 L N 0.621 121.819 121.223 -0.042 0.000 2.056 312 L HA 0.084 4.424 4.340 -0.000 0.000 0.207 312 L C 2.352 179.207 176.870 -0.024 0.000 1.078 312 L CA 1.319 56.074 54.840 -0.141 0.000 0.749 312 L CB -1.001 40.950 42.059 -0.178 0.000 0.901 312 L HN 0.267 nan 8.230 nan 0.000 0.433 313 L N -1.081 120.142 121.223 0.000 0.000 2.187 313 L HA -0.252 4.087 4.340 -0.000 0.000 0.213 313 L C 2.400 179.298 176.870 0.047 0.000 1.100 313 L CA 1.074 55.932 54.840 0.030 0.000 0.765 313 L CB -0.343 41.728 42.059 0.020 0.000 0.904 313 L HN 0.356 nan 8.230 nan 0.000 0.437 314 E N -0.285 119.942 120.200 0.045 0.000 2.046 314 E HA -0.152 4.198 4.350 -0.000 0.000 0.190 314 E C 2.343 178.993 176.600 0.083 0.000 0.982 314 E CA 0.997 57.431 56.400 0.056 0.000 0.800 314 E CB -0.130 29.604 29.700 0.055 0.000 0.756 314 E HN 0.459 nan 8.360 nan 0.000 0.449 315 A N 0.643 123.526 122.820 0.105 0.000 1.908 315 A HA -0.179 4.140 4.320 -0.000 0.000 0.218 315 A C 2.418 180.132 177.584 0.217 0.000 1.181 315 A CA 1.337 53.489 52.037 0.192 0.000 0.627 315 A CB -0.707 18.426 19.000 0.223 0.000 0.818 315 A HN 0.158 nan 8.150 nan 0.000 0.445 316 V N -0.643 119.383 119.914 0.187 0.000 2.515 316 V HA -0.163 3.957 4.120 -0.000 0.000 0.250 316 V C 2.779 178.937 176.094 0.106 0.000 1.058 316 V CA 1.793 64.192 62.300 0.165 0.000 1.064 316 V CB -0.768 31.140 31.823 0.141 0.000 0.675 316 V HN 0.614 nan 8.190 nan 0.000 0.461 317 A N -1.196 121.675 122.820 0.084 0.000 2.178 317 A HA 0.056 4.375 4.320 -0.000 0.000 0.211 317 A C 2.010 179.625 177.584 0.051 0.000 1.157 317 A CA 0.809 52.881 52.037 0.058 0.000 0.780 317 A CB -0.051 18.977 19.000 0.046 0.000 0.828 317 A HN 0.429 nan 8.150 nan 0.000 0.476 318 K N -1.234 119.205 120.400 0.064 0.000 2.412 318 K HA 0.443 4.762 4.320 -0.000 0.000 0.202 318 K C -0.075 176.556 176.600 0.052 0.000 1.102 318 K CA 0.218 56.534 56.287 0.049 0.000 1.027 318 K CB 0.459 32.985 32.500 0.044 0.000 0.931 318 K HN 0.380 nan 8.250 nan 0.000 0.557 319 L N 1.880 123.151 121.223 0.080 0.000 2.322 319 L HA 0.515 4.854 4.340 -0.000 0.000 0.269 319 L C -2.173 174.720 176.870 0.038 0.000 1.012 319 L CA -2.414 52.465 54.840 0.065 0.000 0.815 319 L CB 1.097 43.234 42.059 0.130 0.000 1.295 319 L HN -0.071 nan 8.230 nan 0.000 0.438 320 P HA 0.068 nan 4.420 nan 0.000 0.271 320 P C 0.512 177.812 177.300 -0.001 0.000 1.216 320 P CA -0.140 62.955 63.100 -0.007 0.000 0.771 320 P CB 0.843 32.523 31.700 -0.033 0.000 0.864 321 T N 1.513 116.074 114.554 0.012 0.000 2.774 321 T HA -0.254 4.096 4.350 -0.000 0.000 0.264 321 T C 1.570 176.268 174.700 -0.004 0.000 1.037 321 T CA 2.097 64.209 62.100 0.020 0.000 1.152 321 T CB -0.312 68.575 68.868 0.032 0.000 0.842 321 T HN 0.471 nan 8.240 nan 0.000 0.483 322 Q N 0.472 120.253 119.800 -0.031 0.000 2.389 322 Q HA 0.124 4.464 4.340 -0.000 0.000 0.204 322 Q C 1.954 177.881 176.000 -0.121 0.000 0.944 322 Q CA 1.234 56.992 55.803 -0.075 0.000 0.908 322 Q CB 0.002 28.693 28.738 -0.078 0.000 1.002 322 Q HN 0.388 nan 8.270 nan 0.000 0.493 323 K N -0.982 119.355 120.400 -0.106 0.000 2.361 323 K HA 0.046 4.366 4.320 -0.000 0.000 0.196 323 K C 0.781 177.279 176.600 -0.170 0.000 1.039 323 K CA 1.246 57.457 56.287 -0.126 0.000 1.001 323 K CB 0.532 32.930 32.500 -0.171 0.000 0.795 323 K HN 0.279 nan 8.250 nan 0.000 0.495 324 T N -1.952 112.506 114.554 -0.159 0.000 3.215 324 T HA 0.201 4.551 4.350 -0.000 0.000 0.271 324 T C 0.907 175.501 174.700 -0.177 0.000 1.012 324 T CA -0.393 61.567 62.100 -0.234 0.000 0.899 324 T CB 0.409 69.322 68.868 0.075 0.000 1.089 324 T HN -0.073 nan 8.240 nan 0.000 0.552 325 E N 1.327 121.421 120.200 -0.178 0.000 2.051 325 E HA -0.075 4.275 4.350 -0.000 0.000 0.192 325 E C 2.184 178.721 176.600 -0.106 0.000 0.991 325 E CA 1.067 57.435 56.400 -0.054 0.000 0.799 325 E CB -0.220 29.479 29.700 -0.002 0.000 0.748 325 E HN 0.475 nan 8.360 nan 0.000 0.449 326 V N 1.248 120.938 119.914 -0.372 0.000 2.358 326 V HA -0.213 3.907 4.120 -0.000 0.000 0.246 326 V C 2.212 178.174 176.094 -0.220 0.000 1.047 326 V CA 1.395 63.309 62.300 -0.643 0.000 1.035 326 V CB -0.690 30.747 31.823 -0.644 0.000 0.658 326 V HN 0.079 nan 8.190 nan 0.000 0.452 327 F N 0.910 120.766 119.950 -0.156 0.000 2.161 327 F HA -0.130 4.397 4.527 -0.000 0.000 0.300 327 F C 2.541 178.305 175.800 -0.059 0.000 1.089 327 F CA 1.174 59.126 58.000 -0.081 0.000 1.282 327 F CB -1.073 37.916 39.000 -0.020 0.000 1.010 327 F HN 0.092 nan 8.300 nan 0.000 0.485 328 R N -0.278 120.306 120.500 0.139 0.000 2.153 328 R HA -0.003 4.336 4.340 -0.000 0.000 0.218 328 R C 2.562 178.895 176.300 0.056 0.000 1.072 328 R CA 0.826 56.980 56.100 0.089 0.000 0.990 328 R CB -0.821 29.527 30.300 0.080 0.000 0.889 328 R HN 0.364 nan 8.270 nan 0.000 0.452 329 G N 0.196 109.044 108.800 0.080 0.000 2.408 329 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.217 329 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.217 329 G C 1.389 176.298 174.900 0.014 0.000 1.150 329 G CA 0.522 45.697 45.100 0.125 0.000 0.776 329 G HN 0.106 nan 8.290 nan 0.000 0.542 330 V N 0.964 120.861 119.914 -0.028 0.000 2.343 330 V HA -0.106 4.014 4.120 -0.000 0.000 0.247 330 V C 2.884 178.938 176.094 -0.066 0.000 1.051 330 V CA 1.298 63.553 62.300 -0.075 0.000 1.036 330 V CB -0.439 31.362 31.823 -0.036 0.000 0.654 330 V HN 0.325 nan 8.190 nan 0.000 0.451 331 L N -0.522 120.686 121.223 -0.026 0.000 2.083 331 L HA -0.132 4.207 4.340 -0.000 0.000 0.209 331 L C 2.772 179.631 176.870 -0.018 0.000 1.083 331 L CA 1.215 56.040 54.840 -0.023 0.000 0.752 331 L CB -0.570 41.494 42.059 0.007 0.000 0.899 331 L HN 0.299 nan 8.230 nan 0.000 0.433 332 E N -0.040 120.144 120.200 -0.027 0.000 2.077 332 E HA -0.204 4.146 4.350 -0.000 0.000 0.193 332 E C 2.274 178.862 176.600 -0.020 0.000 0.989 332 E CA 1.044 57.416 56.400 -0.047 0.000 0.800 332 E CB -0.156 29.484 29.700 -0.100 0.000 0.746 332 E HN 0.435 nan 8.360 nan 0.000 0.452 333 Q N 0.031 119.819 119.800 -0.020 0.000 2.084 333 Q HA -0.057 4.283 4.340 -0.000 0.000 0.202 333 Q C 2.477 178.570 176.000 0.154 0.000 0.978 333 Q CA 0.773 56.605 55.803 0.047 0.000 0.844 333 Q CB -0.315 28.427 28.738 0.005 0.000 0.898 333 Q HN 0.347 nan 8.270 nan 0.000 0.426 334 L N 0.176 121.419 121.223 0.033 0.000 2.376 334 L HA -0.086 4.254 4.340 -0.000 0.000 0.219 334 L C 2.512 179.440 176.870 0.097 0.000 1.133 334 L CA 0.250 55.066 54.840 -0.039 0.000 0.816 334 L CB -0.264 41.678 42.059 -0.195 0.000 0.933 334 L HN 0.156 nan 8.230 nan 0.000 0.449 335 R N 0.223 120.798 120.500 0.125 0.000 2.196 335 R HA -0.229 4.111 4.340 -0.000 0.000 0.227 335 R C 0.820 177.352 176.300 0.387 0.000 1.108 335 R CA 1.897 58.117 56.100 0.199 0.000 0.884 335 R CB -0.645 29.726 30.300 0.117 0.000 0.839 335 R HN 0.309 nan 8.270 nan 0.000 0.431 336 W N 0.267 121.629 121.300 0.104 0.000 2.824 336 W HA 0.247 4.907 4.660 -0.000 0.000 0.435 336 W C -0.705 175.898 176.519 0.141 0.000 0.765 336 W CA -0.907 56.499 57.345 0.102 0.000 2.346 336 W CB -0.677 28.828 29.460 0.075 0.000 1.275 336 W HN -0.034 nan 8.180 nan 0.000 0.831 337 F N 1.207 121.249 119.950 0.153 0.000 2.404 337 F HA 0.579 5.106 4.527 -0.000 0.000 0.354 337 F C 1.092 176.912 175.800 0.032 0.000 1.122 337 F CA 0.039 58.084 58.000 0.075 0.000 1.080 337 F CB 0.627 39.658 39.000 0.051 0.000 1.131 337 F HN 0.139 nan 8.300 nan 0.000 0.471 338 A N 3.914 126.794 122.820 0.100 0.000 5.395 338 A HA 0.001 4.321 4.320 -0.000 0.000 0.324 338 A C 0.613 178.239 177.584 0.071 0.000 1.813 338 A CA 1.153 53.241 52.037 0.086 0.000 0.714 338 A CB -2.005 17.110 19.000 0.191 0.000 1.374 338 A HN 1.720 nan 8.150 nan 0.000 0.390 339 G N -3.534 105.318 108.800 0.087 0.000 2.870 339 G HA2 0.553 4.513 3.960 -0.000 0.000 0.299 339 G HA3 0.553 4.513 3.960 -0.000 0.000 0.299 339 G C 0.224 175.161 174.900 0.061 0.000 1.324 339 G CA 0.395 45.526 45.100 0.051 0.000 0.808 339 G HN 0.722 nan 8.290 nan 0.000 0.535 340 K N -0.498 119.925 120.400 0.039 0.000 2.148 340 K HA -0.110 4.210 4.320 -0.000 0.000 0.204 340 K C 2.540 179.161 176.600 0.035 0.000 1.050 340 K CA 1.377 57.684 56.287 0.033 0.000 0.942 340 K CB -0.051 32.464 32.500 0.025 0.000 0.724 340 K HN 0.371 nan 8.250 nan 0.000 0.446 341 Q N 0.608 120.429 119.800 0.036 0.000 2.061 341 Q HA -0.121 4.219 4.340 -0.000 0.000 0.204 341 Q C 2.192 178.222 176.000 0.050 0.000 0.984 341 Q CA 1.346 57.172 55.803 0.037 0.000 0.846 341 Q CB -0.492 28.265 28.738 0.032 0.000 0.902 341 Q HN 0.044 nan 8.270 nan 0.000 0.421 342 V N 0.728 120.682 119.914 0.067 0.000 2.453 342 V HA -0.211 3.909 4.120 -0.000 0.000 0.247 342 V C 1.928 178.080 176.094 0.096 0.000 1.048 342 V CA 1.668 64.025 62.300 0.094 0.000 1.049 342 V CB -0.382 31.517 31.823 0.126 0.000 0.672 342 V HN 0.312 nan 8.190 nan 0.000 0.457 343 K N -0.028 120.417 120.400 0.075 0.000 2.155 343 K HA -0.062 4.257 4.320 -0.000 0.000 0.203 343 K C 2.323 178.921 176.600 -0.003 0.000 1.052 343 K CA 1.331 57.625 56.287 0.012 0.000 0.948 343 K CB -0.203 32.278 32.500 -0.031 0.000 0.728 343 K HN 0.353 nan 8.250 nan 0.000 0.448 344 S N 0.697 116.408 115.700 0.017 0.000 2.442 344 S HA -0.097 4.373 4.470 -0.000 0.000 0.236 344 S C 1.908 176.525 174.600 0.028 0.000 1.007 344 S CA 1.378 59.589 58.200 0.018 0.000 0.965 344 S CB 0.029 63.244 63.200 0.024 0.000 0.773 344 S HN 0.348 nan 8.310 nan 0.000 0.504 345 V N -2.082 117.855 119.914 0.038 0.000 3.484 345 V HA 0.591 4.711 4.120 -0.000 0.000 0.252 345 V C 0.636 176.761 176.094 0.052 0.000 1.282 345 V CA 0.153 62.483 62.300 0.049 0.000 1.104 345 V CB -0.538 31.320 31.823 0.059 0.000 0.868 345 V HN 0.261 nan 8.190 nan 0.000 0.457 346 A N 2.702 125.557 122.820 0.058 0.000 2.524 346 A HA 0.565 4.885 4.320 -0.000 0.000 0.250 346 A C 0.754 178.358 177.584 0.033 0.000 1.078 346 A CA 0.755 52.833 52.037 0.068 0.000 0.761 346 A CB -0.336 18.735 19.000 0.118 0.000 1.012 346 A HN 1.164 nan 8.150 nan 0.000 0.500 347 S N 2.909 118.631 115.700 0.037 0.000 2.617 347 S HA 0.404 4.874 4.470 -0.000 0.000 0.269 347 S C 1.174 175.784 174.600 0.017 0.000 1.292 347 S CA -0.599 57.611 58.200 0.017 0.000 1.010 347 S CB 0.675 63.888 63.200 0.022 0.000 0.944 347 S HN 0.631 nan 8.310 nan 0.000 0.536 348 L N 1.769 122.984 121.223 -0.013 0.000 1.978 348 L HA -0.114 4.226 4.340 -0.000 0.000 0.218 348 L C 2.766 179.673 176.870 0.062 0.000 1.075 348 L CA 2.100 56.945 54.840 0.009 0.000 0.767 348 L CB -1.254 40.774 42.059 -0.052 0.000 0.890 348 L HN 1.025 nan 8.230 nan 0.000 0.434 349 G N -1.425 107.397 108.800 0.037 0.000 2.422 349 G HA2 -0.175 3.784 3.960 -0.000 0.000 0.218 349 G HA3 -0.175 3.784 3.960 -0.000 0.000 0.218 349 G C 1.465 176.407 174.900 0.070 0.000 1.140 349 G CA 0.667 45.797 45.100 0.050 0.000 0.775 349 G HN 0.555 nan 8.290 nan 0.000 0.545 350 G N 0.840 109.674 108.800 0.056 0.000 2.421 350 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.216 350 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.216 350 G C 1.612 176.565 174.900 0.088 0.000 1.171 350 G CA 1.186 46.319 45.100 0.055 0.000 0.775 350 G HN 0.552 nan 8.290 nan 0.000 0.543 351 N N 0.108 118.882 118.700 0.122 0.000 2.058 351 N HA -0.070 4.669 4.740 -0.000 0.000 0.191 351 N C 2.251 177.873 175.510 0.187 0.000 1.037 351 N CA 1.313 54.460 53.050 0.162 0.000 0.848 351 N CB -0.205 38.410 38.487 0.213 0.000 1.021 351 N HN 0.388 nan 8.380 nan 0.000 0.422 352 I N 0.470 121.179 120.570 0.232 0.000 2.127 352 I HA -0.253 3.917 4.170 -0.000 0.000 0.241 352 I C 1.637 177.962 176.117 0.347 0.000 1.075 352 I CA 0.841 62.338 61.300 0.329 0.000 1.334 352 I CB -0.231 37.947 38.000 0.297 0.000 1.040 352 I HN 0.284 nan 8.210 nan 0.000 0.405 353 I N 0.157 120.865 120.570 0.230 0.000 2.716 353 I HA -0.136 4.034 4.170 -0.000 0.000 0.259 353 I C 2.525 178.696 176.117 0.089 0.000 1.172 353 I CA 1.161 62.565 61.300 0.174 0.000 1.478 353 I CB -1.596 36.465 38.000 0.101 0.000 1.104 353 I HN 0.243 nan 8.210 nan 0.000 0.439 354 T N 1.720 116.313 114.554 0.064 0.000 2.653 354 T HA -0.179 4.171 4.350 -0.000 0.000 0.268 354 T C 1.391 176.085 174.700 -0.010 0.000 1.035 354 T CA 1.738 63.845 62.100 0.011 0.000 1.154 354 T CB -0.398 68.482 68.868 0.020 0.000 0.862 354 T HN 0.557 nan 8.240 nan 0.000 0.441 355 A N 1.207 124.048 122.820 0.036 0.000 2.846 355 A HA -0.140 4.180 4.320 -0.000 0.000 0.287 355 A C 0.907 178.408 177.584 -0.137 0.000 1.469 355 A CA 0.718 52.735 52.037 -0.033 0.000 0.757 355 A CB -2.279 16.777 19.000 0.093 0.000 1.033 355 A HN 0.623 nan 8.150 nan 0.000 0.516 356 S N -0.350 115.294 115.700 -0.093 0.000 2.552 356 S HA 0.370 4.840 4.470 -0.000 0.000 0.289 356 S C -0.422 174.135 174.600 -0.072 0.000 1.304 356 S CA -0.339 57.818 58.200 -0.073 0.000 1.063 356 S CB 0.529 63.710 63.200 -0.031 0.000 0.848 356 S HN 0.333 nan 8.310 nan 0.000 0.499 357 P HA -0.058 nan 4.420 nan 0.000 0.221 357 P C 0.677 177.977 177.300 -0.000 0.000 1.145 357 P CA 1.082 64.192 63.100 0.017 0.000 0.795 357 P CB -0.186 31.577 31.700 0.106 0.000 0.775 358 I N -5.674 114.897 120.570 0.002 0.000 3.816 358 I HA 0.307 4.477 4.170 -0.000 0.000 0.334 358 I C 0.337 176.441 176.117 -0.021 0.000 1.551 358 I CA -0.571 60.730 61.300 0.002 0.000 1.153 358 I CB 0.006 38.016 38.000 0.016 0.000 1.197 358 I HN -0.273 nan 8.210 nan 0.000 0.439 359 S N 1.486 117.165 115.700 -0.036 0.000 2.537 359 S HA 0.026 4.496 4.470 -0.000 0.000 0.286 359 S C 0.977 175.570 174.600 -0.012 0.000 1.299 359 S CA -0.031 58.156 58.200 -0.021 0.000 1.067 359 S CB 0.367 63.556 63.200 -0.019 0.000 0.864 359 S HN 0.422 nan 8.310 nan 0.000 0.494 360 D N 4.091 124.502 120.400 0.018 0.000 2.317 360 D HA 0.019 4.659 4.640 -0.000 0.000 0.211 360 D C 1.513 177.788 176.300 -0.040 0.000 0.966 360 D CA 0.808 54.824 54.000 0.027 0.000 0.876 360 D CB 0.189 41.054 40.800 0.109 0.000 0.927 360 D HN 0.537 nan 8.370 nan 0.000 0.519 361 L N 0.274 121.457 121.223 -0.067 0.000 2.286 361 L HA 0.040 4.380 4.340 -0.000 0.000 0.203 361 L C 1.984 178.588 176.870 -0.443 0.000 1.068 361 L CA 0.177 54.793 54.840 -0.375 0.000 0.811 361 L CB -0.281 41.586 42.059 -0.321 0.000 0.989 361 L HN -0.176 nan 8.230 nan 0.000 0.467 362 N N 0.718 119.375 118.700 -0.072 0.000 2.094 362 N HA -0.146 4.593 4.740 -0.000 0.000 0.191 362 N C -0.863 174.710 175.510 0.105 0.000 1.023 362 N CA 1.538 54.663 53.050 0.125 0.000 0.857 362 N CB -1.446 37.087 38.487 0.077 0.000 1.013 362 N HN 0.248 nan 8.380 nan 0.000 0.426 363 P HA -0.036 nan 4.420 nan 0.000 0.217 363 P C 1.733 179.055 177.300 0.036 0.000 1.150 363 P CA 0.631 63.743 63.100 0.020 0.000 0.832 363 P CB 0.076 31.753 31.700 -0.038 0.000 0.787 364 V N -0.917 118.975 119.914 -0.037 0.000 2.295 364 V HA -0.231 3.889 4.120 -0.000 0.000 0.246 364 V C 2.199 178.366 176.094 0.120 0.000 1.049 364 V CA 1.806 64.145 62.300 0.065 0.000 1.024 364 V CB -1.497 30.227 31.823 -0.164 0.000 0.648 364 V HN 0.062 nan 8.190 nan 0.000 0.447 365 F N -1.291 118.712 119.950 0.088 0.000 2.365 365 F HA -0.137 4.390 4.527 -0.000 0.000 0.300 365 F C 2.395 178.244 175.800 0.082 0.000 1.090 365 F CA 1.211 59.242 58.000 0.051 0.000 1.408 365 F CB -0.135 38.898 39.000 0.053 0.000 1.060 365 F HN 0.131 nan 8.300 nan 0.000 0.534 366 M N -0.199 119.586 119.600 0.309 0.000 2.287 366 M HA -0.015 4.465 4.480 -0.000 0.000 0.266 366 M C 2.397 178.818 176.300 0.203 0.000 1.079 366 M CA 1.184 56.637 55.300 0.256 0.000 1.146 366 M CB -0.067 32.711 32.600 0.297 0.000 1.374 366 M HN 0.118 nan 8.290 nan 0.000 0.435 367 A N -0.087 122.860 122.820 0.211 0.000 1.930 367 A HA -0.128 4.192 4.320 -0.000 0.000 0.217 367 A C 2.078 179.836 177.584 0.291 0.000 1.175 367 A CA 1.962 54.129 52.037 0.217 0.000 0.627 367 A CB -0.749 18.357 19.000 0.176 0.000 0.815 367 A HN 0.651 nan 8.150 nan 0.000 0.443 368 S N -1.820 114.042 115.700 0.270 0.000 2.548 368 S HA 0.371 4.841 4.470 -0.000 0.000 0.215 368 S C 1.335 175.969 174.600 0.056 0.000 0.976 368 S CA 0.952 59.213 58.200 0.101 0.000 0.908 368 S CB -0.411 62.693 63.200 -0.160 0.000 0.781 368 S HN 1.887 nan 8.310 nan 0.000 0.519 369 G N 1.635 110.487 108.800 0.086 0.000 2.273 369 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.280 369 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.280 369 G C 0.117 175.008 174.900 -0.015 0.000 1.047 369 G CA 0.318 45.441 45.100 0.039 0.000 0.869 369 G HN 0.591 nan 8.290 nan 0.000 0.502 370 T N 0.605 115.153 114.554 -0.009 0.000 2.923 370 T HA 0.201 4.551 4.350 -0.000 0.000 0.304 370 T C 0.914 175.515 174.700 -0.165 0.000 1.044 370 T CA 0.659 62.697 62.100 -0.103 0.000 1.141 370 T CB 0.548 69.303 68.868 -0.187 0.000 1.023 370 T HN 0.450 nan 8.240 nan 0.000 0.533 371 K N 3.043 123.338 120.400 -0.175 0.000 2.201 371 K HA 0.455 4.775 4.320 -0.000 0.000 0.278 371 K C -0.455 176.012 176.600 -0.222 0.000 1.027 371 K CA -0.511 55.670 56.287 -0.176 0.000 0.909 371 K CB 1.000 33.423 32.500 -0.128 0.000 1.062 371 K HN 0.449 nan 8.250 nan 0.000 0.465 372 L N 2.615 123.691 121.223 -0.246 0.000 2.325 372 L HA 0.335 4.675 4.340 -0.000 0.000 0.281 372 L C -0.240 176.519 176.870 -0.186 0.000 1.004 372 L CA -0.854 53.828 54.840 -0.264 0.000 0.823 372 L CB 1.630 43.444 42.059 -0.408 0.000 1.236 372 L HN 0.544 nan 8.230 nan 0.000 0.415 373 T N 4.582 119.051 114.554 -0.142 0.000 2.771 373 T HA 0.637 4.987 4.350 -0.000 0.000 0.291 373 T C -0.013 174.641 174.700 -0.076 0.000 0.954 373 T CA -0.084 61.957 62.100 -0.098 0.000 1.045 373 T CB 0.988 69.807 68.868 -0.083 0.000 0.917 373 T HN 0.304 nan 8.240 nan 0.000 0.484 374 I N 2.840 123.376 120.570 -0.057 0.000 2.545 374 I HA 0.658 4.828 4.170 -0.000 0.000 0.292 374 I C -0.719 175.383 176.117 -0.024 0.000 1.040 374 I CA -1.084 60.198 61.300 -0.031 0.000 1.068 374 I CB 2.212 40.204 38.000 -0.014 0.000 1.251 374 I HN 0.268 nan 8.210 nan 0.000 0.424 375 V N 3.852 123.755 119.914 -0.018 0.000 2.888 375 V HA 0.625 4.745 4.120 -0.000 0.000 0.309 375 V C -0.835 175.251 176.094 -0.014 0.000 1.114 375 V CA -0.306 61.984 62.300 -0.018 0.000 0.940 375 V CB 2.559 34.370 31.823 -0.020 0.000 1.021 375 V HN 0.806 nan 8.190 nan 0.000 0.426 376 S N 4.068 119.759 115.700 -0.014 0.000 2.564 376 S HA 0.547 5.017 4.470 -0.000 0.000 0.274 376 S C -0.620 173.972 174.600 -0.014 0.000 1.124 376 S CA -0.804 57.388 58.200 -0.014 0.000 0.869 376 S CB 1.810 65.002 63.200 -0.013 0.000 1.105 376 S HN 0.817 nan 8.310 nan 0.000 0.472 377 R N 1.853 122.344 120.500 -0.015 0.000 2.483 377 R HA 0.358 4.698 4.340 -0.000 0.000 0.329 377 R C 1.237 177.528 176.300 -0.014 0.000 0.961 377 R CA 1.727 57.818 56.100 -0.014 0.000 1.041 377 R CB -0.870 29.420 30.300 -0.016 0.000 0.930 377 R HN 1.192 nan 8.270 nan 0.000 0.413 378 G N 2.459 111.251 108.800 -0.013 0.000 3.211 378 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.206 378 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.206 378 G C 0.166 175.058 174.900 -0.013 0.000 1.418 378 G CA 0.171 45.263 45.100 -0.013 0.000 0.958 378 G HN 0.771 nan 8.290 nan 0.000 0.567 379 T N 0.190 114.736 114.554 -0.014 0.000 2.922 379 T HA 0.666 5.015 4.350 -0.000 0.000 0.285 379 T C -0.094 174.596 174.700 -0.016 0.000 1.005 379 T CA 0.507 62.598 62.100 -0.014 0.000 1.061 379 T CB 1.757 70.617 68.868 -0.014 0.000 1.007 379 T HN 0.890 nan 8.240 nan 0.000 0.502 380 R N 1.806 122.295 120.500 -0.018 0.000 2.621 380 R HA 0.665 5.005 4.340 -0.000 0.000 0.284 380 R C -0.972 175.313 176.300 -0.025 0.000 0.998 380 R CA -0.880 55.207 56.100 -0.022 0.000 0.895 380 R CB 1.216 31.502 30.300 -0.023 0.000 1.195 380 R HN 0.966 nan 8.270 nan 0.000 0.450 381 R N 1.144 121.626 120.500 -0.030 0.000 2.680 381 R HA 0.540 4.879 4.340 -0.000 0.000 0.269 381 R C -1.646 174.624 176.300 -0.049 0.000 1.026 381 R CA -0.911 55.169 56.100 -0.034 0.000 0.889 381 R CB 2.196 32.479 30.300 -0.028 0.000 1.241 381 R HN 0.477 nan 8.270 nan 0.000 0.463 382 T N 1.404 115.925 114.554 -0.056 0.000 2.876 382 T HA 0.607 4.957 4.350 -0.000 0.000 0.289 382 T C -0.898 173.754 174.700 -0.080 0.000 1.014 382 T CA -0.575 61.479 62.100 -0.076 0.000 0.986 382 T CB 1.767 70.592 68.868 -0.072 0.000 1.021 382 T HN 0.608 nan 8.240 nan 0.000 0.458 383 V N 0.671 120.517 119.914 -0.113 0.000 3.012 383 V HA 0.769 4.889 4.120 -0.000 0.000 0.307 383 V C -3.232 172.774 176.094 -0.147 0.000 1.166 383 V CA -3.045 59.187 62.300 -0.112 0.000 0.974 383 V CB 1.794 33.553 31.823 -0.106 0.000 1.040 383 V HN 0.555 nan 8.190 nan 0.000 0.428 384 P HA 0.321 nan 4.420 nan 0.000 0.275 384 P C -0.325 176.890 177.300 -0.141 0.000 1.228 384 P CA -0.417 62.618 63.100 -0.109 0.000 0.786 384 P CB 0.529 32.198 31.700 -0.052 0.000 0.927 385 M N 3.538 123.043 119.600 -0.158 0.000 2.219 385 M HA 0.148 4.628 4.480 -0.000 0.000 0.353 385 M C -0.178 176.124 176.300 0.003 0.000 1.304 385 M CA 0.855 56.062 55.300 -0.157 0.000 1.115 385 M CB 0.052 32.590 32.600 -0.103 0.000 1.664 385 M HN 0.460 nan 8.290 nan 0.000 0.459 386 D N 2.867 123.285 120.400 0.031 0.000 2.752 386 D HA 0.087 4.727 4.640 -0.000 0.000 0.313 386 D C 0.658 177.051 176.300 0.155 0.000 1.225 386 D CA -0.323 53.747 54.000 0.117 0.000 0.976 386 D CB -0.017 40.837 40.800 0.090 0.000 1.443 386 D HN 0.784 nan 8.370 nan 0.000 0.515 387 H N -1.077 118.084 119.070 0.151 0.000 2.489 387 H HA -0.105 4.451 4.556 -0.000 0.000 0.295 387 H C 1.139 176.565 175.328 0.163 0.000 1.082 387 H CA 2.152 58.310 56.048 0.184 0.000 1.295 387 H CB -0.743 29.104 29.762 0.142 0.000 1.380 387 H HN 0.489 nan 8.280 nan 0.000 0.548 388 T N -2.621 111.716 114.554 -0.361 0.000 3.067 388 T HA -0.077 4.273 4.350 -0.000 0.000 0.257 388 T C 1.754 176.378 174.700 -0.127 0.000 1.105 388 T CA 0.128 62.071 62.100 -0.262 0.000 1.104 388 T CB -0.842 67.829 68.868 -0.329 0.000 0.925 388 T HN 0.248 nan 8.240 nan 0.000 0.498 389 F N 2.001 121.764 119.950 -0.311 0.000 2.333 389 F HA 0.285 4.812 4.527 -0.000 0.000 0.300 389 F C -0.108 175.316 175.800 -0.625 0.000 1.083 389 F CA -0.565 57.134 58.000 -0.502 0.000 1.395 389 F CB -0.291 38.306 39.000 -0.671 0.000 1.056 389 F HN 0.157 nan 8.300 nan 0.000 0.529 390 F N 2.075 121.985 119.950 -0.066 0.000 2.363 390 F HA 0.325 4.852 4.527 -0.000 0.000 0.366 390 F C -1.515 174.256 175.800 -0.048 0.000 1.083 390 F CA -2.058 55.879 58.000 -0.105 0.000 1.176 390 F CB 0.341 39.352 39.000 0.018 0.000 1.432 390 F HN -0.194 nan 8.300 nan 0.000 0.482 391 P HA -0.060 nan 4.420 nan 0.000 0.217 391 P C 0.230 177.578 177.300 0.080 0.000 1.151 391 P CA 1.027 64.148 63.100 0.036 0.000 0.828 391 P CB 0.517 32.205 31.700 -0.019 0.000 0.788 392 S N -2.819 112.933 115.700 0.087 0.000 2.752 392 S HA 0.289 4.759 4.470 -0.000 0.000 0.284 392 S C -1.100 173.583 174.600 0.138 0.000 1.189 392 S CA -0.925 57.341 58.200 0.110 0.000 0.835 392 S CB 0.160 63.413 63.200 0.088 0.000 1.192 392 S HN -0.032 nan 8.310 nan 0.000 0.506 393 Y N 2.535 122.855 120.300 0.034 0.000 2.770 393 Y HA 0.277 4.827 4.550 -0.000 0.000 0.342 393 Y C 1.369 177.286 175.900 0.029 0.000 1.221 393 Y CA 0.838 58.954 58.100 0.027 0.000 1.560 393 Y CB -0.403 38.071 38.460 0.023 0.000 1.213 393 Y HN 0.871 nan 8.280 nan 0.000 0.525 394 R N 2.130 122.401 120.500 -0.382 0.000 3.953 394 R HA -0.250 4.090 4.340 -0.000 0.000 0.340 394 R C -0.504 175.693 176.300 -0.172 0.000 1.195 394 R CA 1.274 57.135 56.100 -0.399 0.000 0.929 394 R CB -0.982 28.881 30.300 -0.730 0.000 1.402 394 R HN 0.615 nan 8.270 nan 0.000 0.540 395 K N 0.633 120.987 120.400 -0.076 0.000 2.156 395 K HA 0.366 4.686 4.320 -0.000 0.000 0.254 395 K C 0.374 176.921 176.600 -0.088 0.000 0.950 395 K CA -0.110 56.138 56.287 -0.065 0.000 0.849 395 K CB 1.813 34.288 32.500 -0.041 0.000 1.100 395 K HN 0.119 nan 8.250 nan 0.000 0.434 396 T N -1.372 113.042 114.554 -0.234 0.000 2.916 396 T HA 0.288 4.638 4.350 -0.000 0.000 0.292 396 T C 0.156 174.526 174.700 -0.551 0.000 1.064 396 T CA -0.881 60.835 62.100 -0.639 0.000 1.011 396 T CB 0.835 69.187 68.868 -0.861 0.000 1.152 396 T HN 0.245 nan 8.240 nan 0.000 0.510 397 L N 1.095 121.862 121.223 -0.759 0.000 2.873 397 L HA 0.371 4.711 4.340 -0.000 0.000 0.252 397 L C -0.244 176.558 176.870 -0.114 0.000 1.266 397 L CA 0.159 54.819 54.840 -0.301 0.000 1.111 397 L CB -1.406 40.562 42.059 -0.153 0.000 1.440 397 L HN 0.515 nan 8.230 nan 0.000 0.427 398 L N -0.263 120.889 121.223 -0.118 0.000 2.292 398 L HA 0.409 4.749 4.340 -0.000 0.000 0.284 398 L C 1.139 177.989 176.870 -0.033 0.000 1.065 398 L CA -0.451 54.378 54.840 -0.019 0.000 0.806 398 L CB 1.001 43.063 42.059 0.004 0.000 1.175 398 L HN 0.281 nan 8.230 nan 0.000 0.431 399 G N 2.663 111.454 108.800 -0.016 0.000 2.636 399 G HA2 0.190 4.149 3.960 -0.000 0.000 0.246 399 G HA3 0.190 4.149 3.960 -0.000 0.000 0.246 399 G C -1.377 173.512 174.900 -0.018 0.000 1.216 399 G CA -0.778 44.311 45.100 -0.018 0.000 0.854 399 G HN 0.551 nan 8.290 nan 0.000 0.572 400 P HA -0.050 nan 4.420 nan 0.000 0.222 400 P C 0.820 178.111 177.300 -0.016 0.000 1.147 400 P CA 1.160 64.250 63.100 -0.016 0.000 0.790 400 P CB 0.447 32.140 31.700 -0.012 0.000 0.780 401 E N -0.623 119.567 120.200 -0.016 0.000 2.472 401 E HA 0.070 4.420 4.350 -0.000 0.000 0.196 401 E C 0.302 176.893 176.600 -0.015 0.000 1.033 401 E CA -0.077 56.313 56.400 -0.017 0.000 0.886 401 E CB 0.218 29.906 29.700 -0.019 0.000 0.944 401 E HN 0.458 nan 8.360 nan 0.000 0.492 402 E N 1.020 121.213 120.200 -0.012 0.000 2.313 402 E HA 0.365 4.715 4.350 -0.000 0.000 0.272 402 E C -0.250 176.345 176.600 -0.008 0.000 1.038 402 E CA -0.438 55.957 56.400 -0.008 0.000 0.863 402 E CB 1.550 31.251 29.700 0.000 0.000 1.060 402 E HN 0.109 nan 8.360 nan 0.000 0.402 403 I N -0.712 119.854 120.570 -0.007 0.000 2.740 403 I HA 0.432 4.602 4.170 -0.000 0.000 0.303 403 I C -1.017 175.100 176.117 0.000 0.000 1.044 403 I CA -1.362 59.934 61.300 -0.006 0.000 1.064 403 I CB 1.233 39.224 38.000 -0.016 0.000 1.249 403 I HN 0.349 nan 8.210 nan 0.000 0.433 404 L N 4.453 125.681 121.223 0.008 0.000 2.360 404 L HA 0.260 4.600 4.340 -0.000 0.000 0.276 404 L C 0.239 177.097 176.870 -0.020 0.000 1.121 404 L CA 0.096 54.934 54.840 -0.004 0.000 0.845 404 L CB 1.308 43.375 42.059 0.013 0.000 1.143 404 L HN 0.856 nan 8.230 nan 0.000 0.452 405 L N 3.733 124.936 121.223 -0.034 0.000 2.262 405 L HA 0.434 4.774 4.340 -0.000 0.000 0.197 405 L C 0.481 177.328 176.870 -0.039 0.000 1.073 405 L CA 1.301 56.122 54.840 -0.032 0.000 0.800 405 L CB 0.039 42.077 42.059 -0.035 0.000 0.987 405 L HN 0.833 nan 8.230 nan 0.000 0.470 406 S N -1.408 114.255 115.700 -0.062 0.000 2.570 406 S HA 0.668 5.138 4.470 -0.000 0.000 0.270 406 S C -0.989 173.543 174.600 -0.114 0.000 1.149 406 S CA -0.673 57.484 58.200 -0.071 0.000 0.837 406 S CB 1.611 64.765 63.200 -0.075 0.000 1.124 406 S HN -0.034 nan 8.310 nan 0.000 0.465 407 I N 1.134 121.632 120.570 -0.120 0.000 2.439 407 I HA 0.417 4.587 4.170 -0.000 0.000 0.285 407 I C -0.330 175.689 176.117 -0.164 0.000 1.021 407 I CA -0.109 61.068 61.300 -0.205 0.000 1.091 407 I CB 1.894 39.700 38.000 -0.324 0.000 1.242 407 I HN 0.813 nan 8.210 nan 0.000 0.439 408 E N 6.727 126.816 120.200 -0.185 0.000 2.089 408 E HA 0.443 4.793 4.350 -0.000 0.000 0.284 408 E C -0.804 175.709 176.600 -0.145 0.000 1.023 408 E CA -0.496 55.806 56.400 -0.163 0.000 0.819 408 E CB 0.761 30.371 29.700 -0.151 0.000 1.076 408 E HN 0.466 nan 8.360 nan 0.000 0.396 409 I N 7.260 127.785 120.570 -0.076 0.000 2.352 409 I HA 0.219 4.389 4.170 -0.000 0.000 0.290 409 I C -2.108 174.046 176.117 0.062 0.000 1.036 409 I CA -2.119 59.197 61.300 0.027 0.000 1.336 409 I CB 0.766 38.872 38.000 0.176 0.000 1.407 409 I HN 0.335 nan 8.210 nan 0.000 0.497 410 P HA 0.200 nan 4.420 nan 0.000 0.282 410 P C -1.123 175.987 177.300 -0.318 0.000 1.249 410 P CA -0.433 62.581 63.100 -0.142 0.000 0.806 410 P CB 0.397 32.032 31.700 -0.108 0.000 0.984 411 Y N 0.001 120.182 120.300 -0.198 0.000 2.497 411 Y HA 0.066 4.616 4.550 -0.000 0.000 0.334 411 Y C 1.551 177.266 175.900 -0.308 0.000 1.199 411 Y CA 0.242 58.127 58.100 -0.358 0.000 1.425 411 Y CB 0.313 38.665 38.460 -0.181 0.000 1.291 411 Y HN 0.285 nan 8.280 nan 0.000 0.562 412 S N 3.342 118.933 115.700 -0.183 0.000 2.564 412 S HA 0.233 4.703 4.470 -0.000 0.000 0.278 412 S C 0.258 174.776 174.600 -0.136 0.000 1.333 412 S CA -0.678 57.417 58.200 -0.175 0.000 1.048 412 S CB 0.397 63.470 63.200 -0.211 0.000 0.900 412 S HN 0.519 nan 8.310 nan 0.000 0.505 413 R N 1.164 121.578 120.500 -0.142 0.000 2.531 413 R HA 0.304 4.644 4.340 -0.000 0.000 0.260 413 R C 0.189 176.379 176.300 -0.184 0.000 1.144 413 R CA -0.830 55.192 56.100 -0.130 0.000 1.171 413 R CB 0.376 30.618 30.300 -0.096 0.000 1.199 413 R HN 0.570 nan 8.270 nan 0.000 0.594 414 E N 1.813 121.928 120.200 -0.143 0.000 2.404 414 E HA -0.067 4.283 4.350 -0.000 0.000 0.261 414 E C -0.322 176.176 176.600 -0.170 0.000 1.074 414 E CA 0.488 56.799 56.400 -0.147 0.000 0.917 414 E CB 0.347 30.000 29.700 -0.079 0.000 0.965 414 E HN 0.583 nan 8.360 nan 0.000 0.433 415 D N 0.484 120.766 120.400 -0.197 0.000 3.059 415 D HA -0.235 4.405 4.640 -0.000 0.000 0.220 415 D C 0.100 176.177 176.300 -0.371 0.000 1.169 415 D CA 1.098 55.039 54.000 -0.097 0.000 0.902 415 D CB -1.090 39.783 40.800 0.122 0.000 1.116 415 D HN 0.531 nan 8.370 nan 0.000 0.417 416 E N -0.487 119.271 120.200 -0.737 0.000 2.166 416 E HA 0.556 4.905 4.350 -0.000 0.000 0.275 416 E C -0.953 175.120 176.600 -0.880 0.000 0.941 416 E CA -0.576 55.476 56.400 -0.580 0.000 0.784 416 E CB 0.938 30.463 29.700 -0.292 0.000 1.115 416 E HN -0.061 nan 8.360 nan 0.000 0.399 417 F N 3.542 123.495 119.950 0.006 0.000 2.565 417 F HA 0.550 5.077 4.527 -0.000 0.000 0.313 417 F C -0.836 175.117 175.800 0.254 0.000 1.091 417 F CA -0.863 57.182 58.000 0.075 0.000 0.915 417 F CB 1.500 40.479 39.000 -0.035 0.000 1.208 417 F HN 0.384 nan 8.300 nan 0.000 0.453 418 F N 0.877 120.985 119.950 0.263 0.000 2.578 418 F HA 0.711 5.238 4.527 -0.000 0.000 0.311 418 F C -0.673 175.184 175.800 0.095 0.000 1.094 418 F CA -0.331 57.752 58.000 0.137 0.000 0.923 418 F CB 2.005 40.999 39.000 -0.009 0.000 1.230 418 F HN 0.351 nan 8.300 nan 0.000 0.450 419 S N 2.892 118.299 115.700 -0.488 0.000 2.548 419 S HA 0.887 5.357 4.470 -0.000 0.000 0.276 419 S C -1.308 172.738 174.600 -0.923 0.000 1.129 419 S CA -0.522 57.379 58.200 -0.499 0.000 0.931 419 S CB 1.681 64.770 63.200 -0.185 0.000 1.068 419 S HN 0.879 nan 8.310 nan 0.000 0.480 420 A N 2.645 124.957 122.820 -0.847 0.000 2.380 420 A HA 0.983 5.303 4.320 -0.000 0.000 0.315 420 A C -1.485 175.424 177.584 -1.125 0.000 1.101 420 A CA -0.531 51.040 52.037 -0.778 0.000 0.771 420 A CB 0.780 19.623 19.000 -0.262 0.000 1.287 420 A HN 0.661 nan 8.150 nan 0.000 0.436 421 F N 0.209 119.917 119.950 -0.403 0.000 2.626 421 F HA 0.665 5.192 4.527 -0.000 0.000 0.311 421 F C 0.049 175.485 175.800 -0.605 0.000 1.088 421 F CA -0.608 56.990 58.000 -0.670 0.000 0.949 421 F CB 2.624 40.808 39.000 -1.359 0.000 1.322 421 F HN 0.694 nan 8.300 nan 0.000 0.461 422 K N 0.767 120.995 120.400 -0.287 0.000 2.546 422 K HA 0.380 4.700 4.320 -0.000 0.000 0.264 422 K C -1.613 175.135 176.600 0.247 0.000 0.937 422 K CA -1.083 55.203 56.287 -0.002 0.000 0.833 422 K CB 2.376 34.906 32.500 0.050 0.000 1.378 422 K HN 0.714 nan 8.250 nan 0.000 0.432 423 Q N 1.274 121.304 119.800 0.382 0.000 2.330 423 Q HA 0.083 4.422 4.340 -0.000 0.000 0.279 423 Q C 0.621 176.800 176.000 0.300 0.000 1.024 423 Q CA 0.642 56.666 55.803 0.368 0.000 0.900 423 Q CB 1.080 29.967 28.738 0.248 0.000 1.221 423 Q HN 0.820 nan 8.270 nan 0.000 0.396 424 A N 3.239 126.258 122.820 0.332 0.000 2.172 424 A HA -0.004 4.316 4.320 -0.000 0.000 0.216 424 A C 0.292 178.023 177.584 0.245 0.000 1.154 424 A CA 0.977 53.195 52.037 0.303 0.000 0.701 424 A CB -0.005 19.172 19.000 0.295 0.000 0.789 424 A HN 0.686 nan 8.150 nan 0.000 0.465 425 S N -0.629 115.212 115.700 0.235 0.000 2.594 425 S HA 0.681 5.151 4.470 -0.000 0.000 0.296 425 S C -0.690 173.990 174.600 0.133 0.000 1.124 425 S CA -0.863 57.436 58.200 0.165 0.000 1.011 425 S CB 1.951 65.240 63.200 0.147 0.000 1.016 425 S HN 0.295 nan 8.310 nan 0.000 0.485 426 R N 1.602 122.149 120.500 0.079 0.000 2.514 426 R HA 0.514 4.854 4.340 -0.000 0.000 0.301 426 R C 0.138 176.456 176.300 0.030 0.000 0.962 426 R CA -0.553 55.575 56.100 0.048 0.000 0.882 426 R CB 1.474 31.782 30.300 0.013 0.000 1.143 426 R HN 1.004 nan 8.270 nan 0.000 0.452 427 R N 1.847 122.363 120.500 0.027 0.000 2.688 427 R HA 0.187 4.527 4.340 -0.000 0.000 0.236 427 R C -0.724 175.581 176.300 0.008 0.000 0.981 427 R CA 0.128 56.238 56.100 0.018 0.000 1.139 427 R CB 0.960 31.279 30.300 0.032 0.000 1.677 427 R HN 0.671 nan 8.270 nan 0.000 0.554 428 E N 0.300 120.507 120.200 0.012 0.000 2.369 428 E HA 0.186 4.536 4.350 -0.000 0.000 0.270 428 E C -0.658 175.944 176.600 0.003 0.000 0.909 428 E CA -0.764 55.639 56.400 0.005 0.000 0.775 428 E CB 1.920 31.626 29.700 0.010 0.000 1.270 428 E HN -0.063 nan 8.360 nan 0.000 0.445 429 D N 1.379 121.780 120.400 0.000 0.000 2.157 429 D HA -0.198 4.442 4.640 -0.000 0.000 0.191 429 D C 0.744 177.053 176.300 0.015 0.000 1.004 429 D CA 1.890 55.889 54.000 -0.001 0.000 0.854 429 D CB 0.049 40.856 40.800 0.013 0.000 0.936 429 D HN 0.559 nan 8.370 nan 0.000 0.446 430 D N -1.195 119.230 120.400 0.041 0.000 2.848 430 D HA 0.043 4.682 4.640 -0.000 0.000 0.303 430 D C 0.223 176.565 176.300 0.070 0.000 1.665 430 D CA -0.309 53.725 54.000 0.056 0.000 0.807 430 D CB -0.986 39.861 40.800 0.078 0.000 1.288 430 D HN 0.359 nan 8.370 nan 0.000 0.441 431 I N -3.876 116.723 120.570 0.049 0.000 2.910 431 I HA 0.827 4.997 4.170 -0.000 0.000 0.310 431 I C 0.531 176.671 176.117 0.038 0.000 1.043 431 I CA -0.838 60.487 61.300 0.042 0.000 1.053 431 I CB 2.236 40.248 38.000 0.020 0.000 1.242 431 I HN -0.015 nan 8.210 nan 0.000 0.452 432 A N 2.043 124.885 122.820 0.037 0.000 2.930 432 A HA -0.175 4.145 4.320 -0.000 0.000 0.273 432 A C 0.138 177.756 177.584 0.056 0.000 1.435 432 A CA 0.814 52.874 52.037 0.038 0.000 0.780 432 A CB -1.721 17.302 19.000 0.038 0.000 1.034 432 A HN 0.749 nan 8.150 nan 0.000 0.562 433 K N 0.809 121.245 120.400 0.059 0.000 2.572 433 K HA 0.491 4.811 4.320 -0.000 0.000 0.244 433 K C -0.352 176.307 176.600 0.098 0.000 0.965 433 K CA -0.416 55.919 56.287 0.080 0.000 0.943 433 K CB 1.315 33.858 32.500 0.072 0.000 1.154 433 K HN 0.314 nan 8.250 nan 0.000 0.447 434 V N 3.455 123.431 119.914 0.104 0.000 2.485 434 V HA 0.082 4.201 4.120 -0.000 0.000 0.287 434 V C 0.596 176.876 176.094 0.309 0.000 1.022 434 V CA 0.297 62.712 62.300 0.190 0.000 1.067 434 V CB 0.856 32.746 31.823 0.113 0.000 0.967 434 V HN 0.717 nan 8.190 nan 0.000 0.479 435 T N 5.168 119.877 114.554 0.259 0.000 2.916 435 T HA 0.639 4.988 4.350 -0.000 0.000 0.298 435 T C -0.733 174.030 174.700 0.105 0.000 1.031 435 T CA -0.367 61.828 62.100 0.158 0.000 0.993 435 T CB 0.893 69.807 68.868 0.078 0.000 1.045 435 T HN 1.077 nan 8.240 nan 0.000 0.454 436 C N 1.948 121.231 119.300 -0.029 0.000 3.173 436 C HA 1.037 5.497 4.460 -0.000 0.000 0.310 436 C C 0.166 174.988 174.990 -0.281 0.000 1.306 436 C CA -0.631 58.261 59.018 -0.210 0.000 1.426 436 C CB 0.931 28.439 27.740 -0.385 0.000 1.800 436 C HN 1.137 nan 8.230 nan 0.000 0.470 437 G N 1.779 110.380 108.800 -0.332 0.000 2.566 437 G HA2 0.725 4.685 3.960 -0.000 0.000 0.311 437 G HA3 0.725 4.685 3.960 -0.000 0.000 0.311 437 G C -1.252 173.250 174.900 -0.663 0.000 1.322 437 G CA -0.722 44.118 45.100 -0.432 0.000 0.969 437 G HN 0.863 nan 8.290 nan 0.000 0.490 438 M N 1.948 120.844 119.600 -1.174 0.000 2.263 438 M HA 0.478 4.958 4.480 -0.000 0.000 0.295 438 M C -0.386 175.129 176.300 -1.309 0.000 1.028 438 M CA -0.659 53.919 55.300 -1.203 0.000 0.921 438 M CB 3.072 34.761 32.600 -1.519 0.000 1.601 438 M HN 0.468 nan 8.290 nan 0.000 0.440 439 R N 2.434 122.609 120.500 -0.541 0.000 2.561 439 R HA 0.789 5.129 4.340 -0.000 0.000 0.297 439 R C -2.173 174.230 176.300 0.172 0.000 0.969 439 R CA -0.550 55.536 56.100 -0.023 0.000 0.879 439 R CB 2.312 32.745 30.300 0.221 0.000 1.178 439 R HN 0.630 nan 8.270 nan 0.000 0.445 440 V N 6.115 126.188 119.914 0.264 0.000 2.540 440 V HA 0.500 4.620 4.120 -0.000 0.000 0.302 440 V C -1.363 174.583 176.094 -0.246 0.000 1.035 440 V CA -0.928 61.355 62.300 -0.027 0.000 0.873 440 V CB 1.851 33.484 31.823 -0.317 0.000 0.992 440 V HN 0.698 nan 8.190 nan 0.000 0.428 441 L N 7.362 128.404 121.223 -0.301 0.000 2.305 441 L HA 0.657 4.997 4.340 -0.000 0.000 0.284 441 L C -0.848 175.789 176.870 -0.389 0.000 1.013 441 L CA 0.158 54.823 54.840 -0.292 0.000 0.819 441 L CB 1.155 43.139 42.059 -0.125 0.000 1.227 441 L HN 0.552 nan 8.230 nan 0.000 0.417 442 F N 2.834 122.793 119.950 0.016 0.000 2.371 442 F HA 0.400 4.927 4.527 -0.000 0.000 0.329 442 F C 0.892 176.685 175.800 -0.012 0.000 1.107 442 F CA -0.585 57.418 58.000 0.004 0.000 1.137 442 F CB 0.614 39.633 39.000 0.031 0.000 1.214 442 F HN 0.414 nan 8.300 nan 0.000 0.536 443 Q N 2.069 121.973 119.800 0.174 0.000 2.395 443 Q HA 0.115 4.455 4.340 -0.000 0.000 0.271 443 Q C -2.287 173.774 176.000 0.101 0.000 1.026 443 Q CA -1.625 54.231 55.803 0.089 0.000 0.900 443 Q CB 0.005 28.772 28.738 0.049 0.000 1.266 443 Q HN 0.205 nan 8.270 nan 0.000 0.430 444 P HA -0.081 nan 4.420 nan 0.000 0.260 444 P C 0.695 178.030 177.300 0.057 0.000 1.172 444 P CA 1.323 64.455 63.100 0.054 0.000 0.760 444 P CB 0.194 31.913 31.700 0.031 0.000 0.773 445 G N 2.141 110.976 108.800 0.059 0.000 2.228 445 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.270 445 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.270 445 G C 0.671 175.584 174.900 0.021 0.000 0.976 445 G CA 0.820 45.943 45.100 0.039 0.000 0.636 445 G HN 0.747 nan 8.290 nan 0.000 0.542 446 S N -1.085 114.636 115.700 0.036 0.000 2.552 446 S HA 0.766 5.236 4.470 -0.000 0.000 0.271 446 S C 1.158 175.669 174.600 -0.148 0.000 1.168 446 S CA 0.230 58.439 58.200 0.016 0.000 1.026 446 S CB 0.928 64.161 63.200 0.054 0.000 1.120 446 S HN 0.245 nan 8.310 nan 0.000 0.514 447 M N -0.148 119.373 119.600 -0.132 0.000 2.314 447 M HA 0.273 4.752 4.480 -0.000 0.000 0.383 447 M C 0.050 176.303 176.300 -0.078 0.000 0.984 447 M CA -0.010 55.074 55.300 -0.360 0.000 0.982 447 M CB 0.683 33.292 32.600 0.015 0.000 1.745 447 M HN 0.703 nan 8.290 nan 0.000 0.600 448 Q N 1.898 121.647 119.800 -0.085 0.000 2.243 448 Q HA 0.412 4.752 4.340 -0.000 0.000 0.252 448 Q C -0.901 175.203 176.000 0.174 0.000 0.909 448 Q CA -0.255 55.347 55.803 -0.335 0.000 0.922 448 Q CB 2.162 30.479 28.738 -0.702 0.000 1.215 448 Q HN 0.045 nan 8.270 nan 0.000 0.427 449 V N 4.901 124.890 119.914 0.125 0.000 2.488 449 V HA 0.059 4.179 4.120 -0.000 0.000 0.277 449 V C 0.939 177.050 176.094 0.030 0.000 1.046 449 V CA 0.281 62.652 62.300 0.117 0.000 0.986 449 V CB 1.283 33.221 31.823 0.192 0.000 0.989 449 V HN 0.862 nan 8.190 nan 0.000 0.475 450 K N 3.101 123.494 120.400 -0.011 0.000 2.287 450 K HA 0.267 4.587 4.320 -0.000 0.000 0.199 450 K C 0.320 176.920 176.600 0.000 0.000 1.061 450 K CA 0.472 56.758 56.287 -0.003 0.000 0.976 450 K CB 0.583 33.080 32.500 -0.005 0.000 0.898 450 K HN 0.803 nan 8.250 nan 0.000 0.492 451 E N 0.314 120.502 120.200 -0.020 0.000 2.343 451 E HA 0.331 4.681 4.350 -0.000 0.000 0.278 451 E C -2.063 174.552 176.600 0.025 0.000 0.910 451 E CA -0.735 55.672 56.400 0.011 0.000 0.757 451 E CB 2.432 32.136 29.700 0.006 0.000 1.218 451 E HN -0.034 nan 8.360 nan 0.000 0.435 452 L N 1.766 123.037 121.223 0.080 0.000 2.470 452 L HA 0.780 5.120 4.340 -0.000 0.000 0.268 452 L C -1.897 175.046 176.870 0.123 0.000 0.964 452 L CA -0.309 54.619 54.840 0.147 0.000 0.839 452 L CB 1.885 44.088 42.059 0.239 0.000 1.276 452 L HN 0.636 nan 8.230 nan 0.000 0.403 453 A N 6.104 128.987 122.820 0.106 0.000 2.357 453 A HA 0.794 5.114 4.320 -0.000 0.000 0.295 453 A C -1.592 175.988 177.584 -0.007 0.000 1.121 453 A CA -0.336 51.739 52.037 0.063 0.000 0.742 453 A CB 0.845 19.888 19.000 0.072 0.000 1.181 453 A HN 0.642 nan 8.150 nan 0.000 0.454 454 L N 2.683 123.917 121.223 0.017 0.000 2.353 454 L HA 0.400 4.740 4.340 -0.000 0.000 0.270 454 L C -0.977 175.863 176.870 -0.050 0.000 1.003 454 L CA -0.391 54.420 54.840 -0.048 0.000 0.862 454 L CB 1.326 43.457 42.059 0.120 0.000 1.221 454 L HN 0.701 nan 8.230 nan 0.000 0.430 455 C N 2.286 121.462 119.300 -0.207 0.000 2.382 455 C HA 0.659 5.119 4.460 -0.000 0.000 0.327 455 C C -0.485 174.350 174.990 -0.257 0.000 1.250 455 C CA -0.958 58.011 59.018 -0.082 0.000 1.707 455 C CB 0.596 28.350 27.740 0.023 0.000 2.272 455 C HN 0.504 nan 8.230 nan 0.000 0.506 456 Y N 0.723 121.062 120.300 0.064 0.000 2.391 456 Y HA 0.598 5.148 4.550 -0.000 0.000 0.341 456 Y C 0.699 176.624 175.900 0.041 0.000 0.965 456 Y CA -0.110 58.028 58.100 0.064 0.000 1.067 456 Y CB 1.710 40.210 38.460 0.068 0.000 1.199 456 Y HN 0.879 nan 8.280 nan 0.000 0.450 457 G N 0.082 108.986 108.800 0.173 0.000 2.462 457 G HA2 0.455 4.415 3.960 -0.000 0.000 0.319 457 G HA3 0.455 4.415 3.960 -0.000 0.000 0.319 457 G C 0.676 175.652 174.900 0.127 0.000 1.171 457 G CA -0.402 44.760 45.100 0.102 0.000 0.920 457 G HN 1.262 nan 8.290 nan 0.000 0.499 458 G N -0.244 108.603 108.800 0.078 0.000 2.155 458 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.257 458 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.257 458 G C 0.917 175.842 174.900 0.042 0.000 0.983 458 G CA 0.840 45.978 45.100 0.064 0.000 0.676 458 G HN 0.487 nan 8.290 nan 0.000 0.528 459 M N -0.588 119.038 119.600 0.043 0.000 2.306 459 M HA 0.630 5.110 4.480 -0.000 0.000 0.292 459 M C 0.894 177.195 176.300 0.003 0.000 1.018 459 M CA 0.850 56.148 55.300 -0.003 0.000 1.007 459 M CB 0.207 32.781 32.600 -0.044 0.000 1.510 459 M HN 1.115 nan 8.290 nan 0.000 0.537 460 A N 0.559 123.395 122.820 0.027 0.000 2.467 460 A HA 0.480 4.800 4.320 -0.000 0.000 0.301 460 A C -0.802 176.811 177.584 0.049 0.000 1.126 460 A CA -0.331 51.725 52.037 0.032 0.000 0.632 460 A CB 0.119 19.147 19.000 0.047 0.000 1.331 460 A HN 0.237 nan 8.150 nan 0.000 0.482 461 D N 0.025 120.463 120.400 0.064 0.000 2.344 461 D HA 0.204 4.844 4.640 -0.000 0.000 0.242 461 D C 0.442 176.849 176.300 0.180 0.000 1.159 461 D CA 0.361 54.436 54.000 0.125 0.000 0.859 461 D CB -0.324 40.527 40.800 0.084 0.000 0.925 461 D HN 0.768 nan 8.370 nan 0.000 0.510 462 R N -2.915 117.640 120.500 0.092 0.000 2.780 462 R HA 0.308 4.648 4.340 -0.000 0.000 0.280 462 R C -1.449 174.840 176.300 -0.019 0.000 1.016 462 R CA -0.855 55.257 56.100 0.020 0.000 0.854 462 R CB -0.357 29.984 30.300 0.069 0.000 1.293 462 R HN -0.164 nan 8.270 nan 0.000 0.483 463 T N 2.559 117.017 114.554 -0.161 0.000 2.834 463 T HA 0.380 4.730 4.350 -0.000 0.000 0.298 463 T C 0.544 175.307 174.700 0.105 0.000 0.966 463 T CA -0.157 61.895 62.100 -0.081 0.000 1.141 463 T CB -0.244 68.471 68.868 -0.255 0.000 0.905 463 T HN 0.402 nan 8.240 nan 0.000 0.535 464 I N -0.581 120.079 120.570 0.150 0.000 2.957 464 I HA 0.845 5.015 4.170 -0.000 0.000 0.310 464 I C -0.172 176.069 176.117 0.207 0.000 1.063 464 I CA -1.082 60.332 61.300 0.190 0.000 1.033 464 I CB 2.346 40.434 38.000 0.147 0.000 1.230 464 I HN 0.473 nan 8.210 nan 0.000 0.447 465 S N 2.252 118.064 115.700 0.186 0.000 2.503 465 S HA 0.771 5.241 4.470 -0.000 0.000 0.301 465 S C -0.238 174.427 174.600 0.109 0.000 1.087 465 S CA -0.509 57.782 58.200 0.152 0.000 1.042 465 S CB 1.560 64.842 63.200 0.136 0.000 1.043 465 S HN 0.942 nan 8.310 nan 0.000 0.489 466 A N 5.464 128.361 122.820 0.127 0.000 3.016 466 A HA 0.465 4.785 4.320 -0.000 0.000 0.303 466 A C 0.752 178.357 177.584 0.035 0.000 1.507 466 A CA -0.469 51.620 52.037 0.087 0.000 1.196 466 A CB -0.722 18.361 19.000 0.138 0.000 1.169 466 A HN 0.894 nan 8.150 nan 0.000 0.544 467 L N 0.862 122.079 121.223 -0.010 0.000 2.127 467 L HA -0.014 4.326 4.340 -0.000 0.000 0.203 467 L C 2.494 179.351 176.870 -0.023 0.000 1.080 467 L CA 1.079 55.897 54.840 -0.036 0.000 0.768 467 L CB -0.339 41.645 42.059 -0.124 0.000 0.924 467 L HN 0.624 nan 8.230 nan 0.000 0.444 468 K N -0.131 120.253 120.400 -0.027 0.000 2.063 468 K HA -0.170 4.150 4.320 -0.000 0.000 0.208 468 K C 2.046 178.638 176.600 -0.014 0.000 1.048 468 K CA 1.917 58.192 56.287 -0.019 0.000 0.928 468 K CB -0.064 32.423 32.500 -0.022 0.000 0.713 468 K HN 0.271 nan 8.250 nan 0.000 0.442 469 T N 0.005 114.548 114.554 -0.018 0.000 2.737 469 T HA -0.114 4.236 4.350 -0.000 0.000 0.265 469 T C 1.865 176.557 174.700 -0.013 0.000 1.038 469 T CA 1.956 64.038 62.100 -0.030 0.000 1.144 469 T CB -0.346 68.493 68.868 -0.049 0.000 0.866 469 T HN 0.518 nan 8.240 nan 0.000 0.434 470 T N -0.007 114.555 114.554 0.014 0.000 3.014 470 T HA 0.016 4.365 4.350 -0.000 0.000 0.263 470 T C 1.969 176.702 174.700 0.055 0.000 1.078 470 T CA 0.716 62.846 62.100 0.051 0.000 1.135 470 T CB -0.221 68.693 68.868 0.077 0.000 0.895 470 T HN 0.146 nan 8.240 nan 0.000 0.480 471 Q N 1.512 121.332 119.800 0.034 0.000 2.167 471 Q HA 0.101 4.441 4.340 -0.000 0.000 0.202 471 Q C 2.027 178.049 176.000 0.036 0.000 0.970 471 Q CA 1.297 57.120 55.803 0.033 0.000 0.855 471 Q CB -0.295 28.455 28.738 0.019 0.000 0.911 471 Q HN 0.525 nan 8.270 nan 0.000 0.438 472 K N -0.533 119.883 120.400 0.027 0.000 2.515 472 K HA -0.065 4.255 4.320 -0.000 0.000 0.196 472 K C 1.110 177.737 176.600 0.045 0.000 1.038 472 K CA 0.614 56.917 56.287 0.027 0.000 0.967 472 K CB 0.321 32.827 32.500 0.010 0.000 0.780 472 K HN 0.168 nan 8.250 nan 0.000 0.483 473 Q N 0.106 119.943 119.800 0.063 0.000 2.247 473 Q HA 0.165 4.505 4.340 -0.000 0.000 0.211 473 Q C 0.013 176.080 176.000 0.111 0.000 0.861 473 Q CA 0.080 55.941 55.803 0.098 0.000 0.949 473 Q CB 0.499 29.315 28.738 0.130 0.000 1.115 473 Q HN 0.290 nan 8.270 nan 0.000 0.507 474 L N 2.011 123.284 121.223 0.082 0.000 2.499 474 L HA -0.034 4.305 4.340 -0.000 0.000 0.273 474 L C 1.174 178.078 176.870 0.056 0.000 1.195 474 L CA 0.727 55.608 54.840 0.068 0.000 0.882 474 L CB 0.071 42.161 42.059 0.051 0.000 1.133 474 L HN 0.364 nan 8.230 nan 0.000 0.483 475 S N 0.555 116.274 115.700 0.033 0.000 2.769 475 S HA -0.235 4.235 4.470 -0.000 0.000 0.264 475 S C 0.382 174.964 174.600 -0.031 0.000 1.288 475 S CA 1.352 59.545 58.200 -0.012 0.000 1.378 475 S CB -1.168 62.044 63.200 0.019 0.000 1.702 475 S HN 0.719 nan 8.310 nan 0.000 0.656 476 K N 0.869 121.305 120.400 0.060 0.000 2.132 476 K HA 0.710 5.030 4.320 -0.000 0.000 0.240 476 K C 0.106 176.768 176.600 0.103 0.000 1.036 476 K CA 0.077 56.459 56.287 0.158 0.000 0.888 476 K CB 0.062 32.676 32.500 0.191 0.000 1.071 476 K HN 0.271 nan 8.250 nan 0.000 0.502 477 F N -0.078 120.003 119.950 0.217 0.000 2.470 477 F HA 0.248 4.775 4.527 -0.000 0.000 0.329 477 F C -0.034 175.973 175.800 0.346 0.000 1.072 477 F CA -0.626 57.535 58.000 0.268 0.000 0.989 477 F CB 0.886 39.986 39.000 0.166 0.000 1.193 477 F HN 0.377 nan 8.300 nan 0.000 0.481 478 W N 5.471 126.976 121.300 0.341 0.000 2.290 478 W HA 0.174 4.834 4.660 -0.000 0.000 0.408 478 W C -0.967 175.712 176.519 0.266 0.000 0.966 478 W CA -0.113 57.411 57.345 0.299 0.000 1.579 478 W CB -0.068 29.505 29.460 0.189 0.000 1.662 478 W HN 0.763 nan 8.180 nan 0.000 0.341 479 N N 0.200 119.065 118.700 0.275 0.000 2.902 479 N HA 0.124 4.864 4.740 -0.000 0.000 0.268 479 N C 0.339 175.953 175.510 0.173 0.000 1.450 479 N CA -0.612 52.586 53.050 0.247 0.000 0.819 479 N CB 0.563 39.154 38.487 0.174 0.000 1.540 479 N HN -0.043 nan 8.380 nan 0.000 0.545 480 E N -0.404 119.865 120.200 0.115 0.000 2.267 480 E HA -0.182 4.168 4.350 -0.000 0.000 0.197 480 E C 1.289 177.849 176.600 -0.067 0.000 0.998 480 E CA 1.401 57.789 56.400 -0.020 0.000 0.830 480 E CB 0.056 29.769 29.700 0.021 0.000 0.751 480 E HN 0.559 nan 8.360 nan 0.000 0.491 481 K N -0.051 120.341 120.400 -0.013 0.000 2.076 481 K HA -0.003 4.317 4.320 -0.000 0.000 0.204 481 K C 2.027 178.608 176.600 -0.031 0.000 1.051 481 K CA 0.981 57.259 56.287 -0.016 0.000 0.949 481 K CB -0.530 31.981 32.500 0.019 0.000 0.726 481 K HN 0.266 nan 8.250 nan 0.000 0.443 482 L N 0.471 121.687 121.223 -0.011 0.000 2.013 482 L HA -0.170 4.170 4.340 -0.000 0.000 0.212 482 L C 2.138 178.931 176.870 -0.129 0.000 1.073 482 L CA 1.461 56.276 54.840 -0.041 0.000 0.753 482 L CB -0.499 41.548 42.059 -0.020 0.000 0.890 482 L HN 0.347 nan 8.230 nan 0.000 0.432 483 L N -0.490 120.590 121.223 -0.239 0.000 1.970 483 L HA -0.274 4.066 4.340 -0.000 0.000 0.212 483 L C 2.526 179.303 176.870 -0.155 0.000 1.071 483 L CA 1.918 56.590 54.840 -0.280 0.000 0.751 483 L CB -0.929 40.719 42.059 -0.686 0.000 0.889 483 L HN 0.355 nan 8.230 nan 0.000 0.432 484 Q N -0.603 119.106 119.800 -0.152 0.000 2.291 484 Q HA -0.172 4.168 4.340 -0.000 0.000 0.205 484 Q C 1.836 177.771 176.000 -0.108 0.000 0.970 484 Q CA 1.417 57.147 55.803 -0.121 0.000 0.876 484 Q CB -0.197 28.478 28.738 -0.105 0.000 0.935 484 Q HN 0.631 nan 8.270 nan 0.000 0.455 485 D N -0.535 119.804 120.400 -0.103 0.000 2.120 485 D HA -0.085 4.555 4.640 -0.000 0.000 0.202 485 D C 2.059 178.281 176.300 -0.131 0.000 0.972 485 D CA 0.631 54.576 54.000 -0.092 0.000 0.837 485 D CB -0.018 40.746 40.800 -0.059 0.000 0.989 485 D HN 0.001 nan 8.370 nan 0.000 0.469 486 V N 0.799 120.593 119.914 -0.199 0.000 2.287 486 V HA -0.307 3.813 4.120 -0.000 0.000 0.248 486 V C 2.730 178.640 176.094 -0.306 0.000 1.053 486 V CA 1.401 63.496 62.300 -0.342 0.000 1.027 486 V CB -0.685 30.697 31.823 -0.735 0.000 0.646 486 V HN 0.281 nan 8.190 nan 0.000 0.447 487 C N 0.223 119.381 119.300 -0.237 0.000 2.413 487 C HA -0.169 4.291 4.460 -0.000 0.000 0.278 487 C C 3.147 178.061 174.990 -0.126 0.000 1.224 487 C CA 0.934 59.864 59.018 -0.146 0.000 1.732 487 C CB -1.480 26.204 27.740 -0.094 0.000 2.050 487 C HN 0.653 nan 8.230 nan 0.000 0.463 488 A N 0.729 123.482 122.820 -0.111 0.000 1.927 488 A HA -0.105 4.215 4.320 -0.000 0.000 0.220 488 A C 2.351 179.881 177.584 -0.089 0.000 1.185 488 A CA 2.541 54.524 52.037 -0.090 0.000 0.639 488 A CB -1.394 17.561 19.000 -0.075 0.000 0.820 488 A HN 0.616 nan 8.150 nan 0.000 0.451 489 G N -0.353 108.386 108.800 -0.102 0.000 2.453 489 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.215 489 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.215 489 G C 1.568 176.409 174.900 -0.098 0.000 1.201 489 G CA 1.038 46.083 45.100 -0.092 0.000 0.784 489 G HN 0.445 nan 8.290 nan 0.000 0.545 490 L N 0.872 122.020 121.223 -0.125 0.000 1.997 490 L HA -0.211 4.129 4.340 -0.000 0.000 0.216 490 L C 3.473 180.261 176.870 -0.136 0.000 1.074 490 L CA 1.387 56.145 54.840 -0.137 0.000 0.763 490 L CB -0.578 41.390 42.059 -0.152 0.000 0.890 490 L HN 0.330 nan 8.230 nan 0.000 0.434 491 A N -0.507 122.242 122.820 -0.119 0.000 1.917 491 A HA -0.289 4.031 4.320 -0.000 0.000 0.219 491 A C 2.301 179.833 177.584 -0.088 0.000 1.182 491 A CA 2.225 54.199 52.037 -0.104 0.000 0.633 491 A CB -0.537 18.409 19.000 -0.090 0.000 0.819 491 A HN 0.563 nan 8.150 nan 0.000 0.448 492 E N -0.713 119.441 120.200 -0.077 0.000 2.042 492 E HA -0.172 4.177 4.350 -0.000 0.000 0.189 492 E C 2.076 178.641 176.600 -0.058 0.000 0.974 492 E CA 0.961 57.324 56.400 -0.061 0.000 0.806 492 E CB -0.234 29.435 29.700 -0.051 0.000 0.769 492 E HN 0.713 nan 8.360 nan 0.000 0.451 493 E N 0.301 120.464 120.200 -0.062 0.000 2.110 493 E HA -0.134 4.216 4.350 -0.000 0.000 0.193 493 E C 1.724 178.290 176.600 -0.057 0.000 0.988 493 E CA 0.815 57.185 56.400 -0.051 0.000 0.804 493 E CB 0.080 29.753 29.700 -0.044 0.000 0.745 493 E HN 0.319 nan 8.360 nan 0.000 0.458 494 L N 1.062 122.232 121.223 -0.089 0.000 2.653 494 L HA 0.205 4.545 4.340 -0.000 0.000 0.231 494 L C 0.518 177.331 176.870 -0.095 0.000 1.153 494 L CA -0.583 54.193 54.840 -0.108 0.000 0.933 494 L CB 0.406 42.346 42.059 -0.197 0.000 1.175 494 L HN -0.107 nan 8.230 nan 0.000 0.473 495 S N 1.545 117.201 115.700 -0.074 0.000 2.642 495 S HA 0.101 4.571 4.470 -0.000 0.000 0.308 495 S C 0.133 174.700 174.600 -0.055 0.000 1.255 495 S CA 0.201 58.363 58.200 -0.064 0.000 1.057 495 S CB 0.179 63.350 63.200 -0.049 0.000 0.785 495 S HN 0.174 nan 8.310 nan 0.000 0.500 496 L N 3.408 124.598 121.223 -0.055 0.000 2.295 496 L HA 0.384 4.724 4.340 -0.000 0.000 0.285 496 L C 0.726 177.576 176.870 -0.033 0.000 1.035 496 L CA -0.593 54.221 54.840 -0.043 0.000 0.806 496 L CB 1.559 43.589 42.059 -0.047 0.000 1.214 496 L HN 0.701 nan 8.230 nan 0.000 0.426 497 S N 2.487 118.171 115.700 -0.026 0.000 2.593 497 S HA 0.297 4.767 4.470 -0.000 0.000 0.269 497 S C -1.825 172.764 174.600 -0.019 0.000 1.334 497 S CA -0.992 57.195 58.200 -0.021 0.000 1.015 497 S CB 1.084 64.273 63.200 -0.018 0.000 0.912 497 S HN 0.424 nan 8.310 nan 0.000 0.541 498 P HA -0.084 nan 4.420 nan 0.000 0.216 498 P C 0.493 177.786 177.300 -0.012 0.000 1.150 498 P CA 1.383 64.475 63.100 -0.014 0.000 0.837 498 P CB -0.188 31.504 31.700 -0.013 0.000 0.786 499 D N -1.212 119.180 120.400 -0.013 0.000 2.370 499 D HA 0.181 4.821 4.640 -0.000 0.000 0.230 499 D C 0.222 176.513 176.300 -0.015 0.000 1.143 499 D CA -0.589 53.403 54.000 -0.013 0.000 0.834 499 D CB -0.951 39.842 40.800 -0.013 0.000 0.944 499 D HN 0.009 nan 8.370 nan 0.000 0.504 500 A N 1.455 124.265 122.820 -0.016 0.000 2.540 500 A HA 0.332 4.652 4.320 -0.000 0.000 0.239 500 A C -2.077 175.497 177.584 -0.017 0.000 1.061 500 A CA -0.865 51.161 52.037 -0.018 0.000 0.758 500 A CB -0.283 18.706 19.000 -0.019 0.000 0.991 500 A HN 0.114 nan 8.150 nan 0.000 0.502 501 P HA 0.289 nan 4.420 nan 0.000 0.263 501 P C 1.018 178.311 177.300 -0.012 0.000 1.195 501 P CA 1.580 64.665 63.100 -0.025 0.000 0.762 501 P CB 0.623 32.296 31.700 -0.045 0.000 0.799 502 G N 1.981 110.779 108.800 -0.004 0.000 2.278 502 G HA2 0.069 4.029 3.960 -0.000 0.000 0.210 502 G HA3 0.069 4.029 3.960 -0.000 0.000 0.210 502 G C 0.601 175.513 174.900 0.020 0.000 1.000 502 G CA 0.189 45.295 45.100 0.010 0.000 0.635 502 G HN 0.945 nan 8.290 nan 0.000 0.495 503 G N -0.011 108.798 108.800 0.014 0.000 2.575 503 G HA2 0.006 3.966 3.960 -0.000 0.000 0.267 503 G HA3 0.006 3.966 3.960 -0.000 0.000 0.267 503 G C 0.770 175.695 174.900 0.042 0.000 1.264 503 G CA 0.897 46.009 45.100 0.020 0.000 0.935 503 G HN 1.742 nan 8.290 nan 0.000 0.568 504 M N -1.050 118.586 119.600 0.059 0.000 2.393 504 M HA -0.201 4.279 4.480 -0.000 0.000 0.201 504 M C 1.449 177.812 176.300 0.104 0.000 0.403 504 M CA 0.574 55.945 55.300 0.118 0.000 0.471 504 M CB -1.229 31.493 32.600 0.204 0.000 1.669 504 M HN 0.525 nan 8.290 nan 0.000 0.864 505 I N -0.049 120.550 120.570 0.049 0.000 2.163 505 I HA -0.250 3.920 4.170 -0.000 0.000 0.243 505 I C 2.344 178.465 176.117 0.007 0.000 1.085 505 I CA 1.905 63.213 61.300 0.013 0.000 1.347 505 I CB -0.871 37.129 38.000 0.001 0.000 1.044 505 I HN 0.509 nan 8.210 nan 0.000 0.408 506 E N 0.132 120.353 120.200 0.034 0.000 2.051 506 E HA -0.248 4.102 4.350 -0.000 0.000 0.192 506 E C 2.229 178.865 176.600 0.060 0.000 0.991 506 E CA 1.251 57.670 56.400 0.031 0.000 0.799 506 E CB -0.180 29.544 29.700 0.040 0.000 0.748 506 E HN 0.352 nan 8.360 nan 0.000 0.449 507 F N 1.898 121.813 119.950 -0.058 0.000 2.113 507 F HA -0.103 4.424 4.527 -0.000 0.000 0.297 507 F C 2.290 178.035 175.800 -0.093 0.000 1.103 507 F CA 1.402 59.361 58.000 -0.067 0.000 1.248 507 F CB -0.239 38.734 39.000 -0.044 0.000 0.999 507 F HN -0.146 nan 8.300 nan 0.000 0.475 508 R N 0.142 120.497 120.500 -0.242 0.000 2.083 508 R HA -0.183 4.156 4.340 -0.000 0.000 0.237 508 R C 2.362 178.480 176.300 -0.304 0.000 1.137 508 R CA 1.833 57.726 56.100 -0.345 0.000 0.951 508 R CB -0.526 29.673 30.300 -0.168 0.000 0.851 508 R HN 0.268 nan 8.270 nan 0.000 0.434 509 R N -0.149 120.234 120.500 -0.195 0.000 2.115 509 R HA -0.152 4.188 4.340 -0.000 0.000 0.239 509 R C 2.424 178.601 176.300 -0.205 0.000 1.133 509 R CA 2.410 58.402 56.100 -0.180 0.000 0.935 509 R CB -0.723 29.508 30.300 -0.115 0.000 0.853 509 R HN 0.236 nan 8.270 nan 0.000 0.433 510 T N 1.420 115.866 114.554 -0.180 0.000 2.699 510 T HA -0.149 4.201 4.350 -0.000 0.000 0.268 510 T C 1.795 176.324 174.700 -0.285 0.000 1.036 510 T CA 1.330 63.327 62.100 -0.170 0.000 1.147 510 T CB -0.196 68.629 68.868 -0.072 0.000 0.862 510 T HN 0.147 nan 8.240 nan 0.000 0.446 511 L N 1.171 122.094 121.223 -0.499 0.000 2.093 511 L HA -0.114 4.226 4.340 -0.000 0.000 0.208 511 L C 3.155 179.629 176.870 -0.659 0.000 1.085 511 L CA 1.678 56.011 54.840 -0.845 0.000 0.755 511 L CB -1.382 39.991 42.059 -1.143 0.000 0.904 511 L HN 0.469 nan 8.230 nan 0.000 0.435 512 T N -1.296 113.043 114.554 -0.359 0.000 2.720 512 T HA -0.193 4.156 4.350 -0.000 0.000 0.268 512 T C 1.804 176.538 174.700 0.057 0.000 1.037 512 T CA 1.279 63.285 62.100 -0.158 0.000 1.144 512 T CB -0.541 68.012 68.868 -0.526 0.000 0.864 512 T HN 0.265 nan 8.240 nan 0.000 0.444 513 L N 0.691 121.894 121.223 -0.033 0.000 2.095 513 L HA 0.031 4.370 4.340 -0.000 0.000 0.204 513 L C 3.218 180.183 176.870 0.159 0.000 1.080 513 L CA 1.191 56.079 54.840 0.080 0.000 0.759 513 L CB -0.886 41.162 42.059 -0.019 0.000 0.914 513 L HN 0.286 nan 8.230 nan 0.000 0.439 514 S N 0.098 115.802 115.700 0.006 0.000 2.356 514 S HA -0.123 4.347 4.470 -0.000 0.000 0.223 514 S C 1.910 176.591 174.600 0.134 0.000 1.032 514 S CA 1.417 59.641 58.200 0.040 0.000 1.005 514 S CB -0.421 62.709 63.200 -0.117 0.000 0.867 514 S HN 0.276 nan 8.310 nan 0.000 0.449 515 F N 0.269 120.198 119.950 -0.036 0.000 2.102 515 F HA -0.148 4.378 4.527 -0.000 0.000 0.298 515 F C 2.228 178.000 175.800 -0.046 0.000 1.105 515 F CA 0.950 58.782 58.000 -0.280 0.000 1.239 515 F CB -0.387 38.593 39.000 -0.034 0.000 0.991 515 F HN 0.191 nan 8.300 nan 0.000 0.474 516 F N 0.456 120.614 119.950 0.347 0.000 2.161 516 F HA -0.288 4.239 4.527 -0.000 0.000 0.300 516 F C 2.146 178.208 175.800 0.437 0.000 1.089 516 F CA 1.209 59.457 58.000 0.414 0.000 1.282 516 F CB -0.748 38.467 39.000 0.358 0.000 1.010 516 F HN -0.053 nan 8.300 nan 0.000 0.485 517 F N 1.545 121.540 119.950 0.075 0.000 2.134 517 F HA -0.158 4.368 4.527 -0.000 0.000 0.299 517 F C 2.237 178.038 175.800 0.003 0.000 1.097 517 F CA 1.852 59.844 58.000 -0.014 0.000 1.264 517 F CB -0.709 38.308 39.000 0.029 0.000 1.001 517 F HN -0.112 nan 8.300 nan 0.000 0.479 518 K N -0.912 119.428 120.400 -0.099 0.000 2.097 518 K HA -0.209 4.111 4.320 -0.000 0.000 0.206 518 K C 2.127 178.734 176.600 0.011 0.000 1.049 518 K CA 1.675 57.840 56.287 -0.202 0.000 0.933 518 K CB -0.721 31.567 32.500 -0.353 0.000 0.717 518 K HN 0.329 nan 8.250 nan 0.000 0.442 519 F N 1.043 120.984 119.950 -0.015 0.000 2.102 519 F HA -0.254 4.273 4.527 -0.000 0.000 0.298 519 F C 2.220 178.036 175.800 0.026 0.000 1.105 519 F CA 1.194 59.257 58.000 0.106 0.000 1.239 519 F CB -0.729 38.370 39.000 0.164 0.000 0.991 519 F HN 0.036 nan 8.300 nan 0.000 0.474 520 Y N 0.834 120.907 120.300 -0.379 0.000 2.081 520 Y HA -0.261 4.289 4.550 -0.000 0.000 0.280 520 Y C 2.056 177.885 175.900 -0.118 0.000 1.163 520 Y CA 2.397 60.347 58.100 -0.249 0.000 1.135 520 Y CB -0.640 37.482 38.460 -0.563 0.000 0.970 520 Y HN 0.119 nan 8.280 nan 0.000 0.498 521 L N -0.774 120.277 121.223 -0.288 0.000 2.201 521 L HA -0.169 4.171 4.340 -0.000 0.000 0.212 521 L C 2.210 178.919 176.870 -0.269 0.000 1.105 521 L CA 1.475 56.106 54.840 -0.347 0.000 0.775 521 L CB -0.737 41.059 42.059 -0.439 0.000 0.913 521 L HN 0.253 nan 8.230 nan 0.000 0.440 522 T N -0.813 113.615 114.554 -0.210 0.000 2.812 522 T HA -0.103 4.246 4.350 -0.000 0.000 0.264 522 T C 2.057 176.581 174.700 -0.293 0.000 1.042 522 T CA 0.992 62.995 62.100 -0.161 0.000 1.140 522 T CB -0.168 68.692 68.868 -0.013 0.000 0.870 522 T HN 0.035 nan 8.240 nan 0.000 0.445 523 V N 1.837 121.484 119.914 -0.444 0.000 2.261 523 V HA -0.140 3.980 4.120 -0.000 0.000 0.246 523 V C 2.566 178.264 176.094 -0.661 0.000 1.047 523 V CA 1.502 63.372 62.300 -0.717 0.000 1.015 523 V CB -0.795 30.412 31.823 -1.027 0.000 0.642 523 V HN 0.424 nan 8.190 nan 0.000 0.446 524 L N -0.182 120.763 121.223 -0.463 0.000 2.051 524 L HA -0.310 4.030 4.340 -0.000 0.000 0.214 524 L C 2.623 179.314 176.870 -0.299 0.000 1.076 524 L CA 2.334 56.963 54.840 -0.352 0.000 0.758 524 L CB -0.628 41.245 42.059 -0.310 0.000 0.890 524 L HN 0.375 nan 8.230 nan 0.000 0.433 525 K N 0.400 120.641 120.400 -0.266 0.000 2.057 525 K HA -0.208 4.112 4.320 -0.000 0.000 0.207 525 K C 2.128 178.606 176.600 -0.204 0.000 1.049 525 K CA 1.476 57.648 56.287 -0.192 0.000 0.931 525 K CB 0.074 32.486 32.500 -0.146 0.000 0.714 525 K HN 0.185 nan 8.250 nan 0.000 0.440 526 K N 0.193 120.416 120.400 -0.296 0.000 2.103 526 K HA -0.044 4.276 4.320 -0.000 0.000 0.204 526 K C 2.093 178.500 176.600 -0.322 0.000 1.052 526 K CA 0.977 57.092 56.287 -0.286 0.000 0.945 526 K CB 0.023 32.289 32.500 -0.390 0.000 0.722 526 K HN 0.110 nan 8.250 nan 0.000 0.443 527 L N 0.514 121.441 121.223 -0.493 0.000 1.993 527 L HA -0.035 4.305 4.340 -0.000 0.000 0.206 527 L C 1.705 178.450 176.870 -0.209 0.000 1.074 527 L CA 0.828 55.451 54.840 -0.362 0.000 0.746 527 L CB -0.933 40.828 42.059 -0.496 0.000 0.896 527 L HN 0.201 nan 8.230 nan 0.000 0.435 528 G N 0.000 108.677 108.800 -0.204 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 45.020 45.100 -0.133 0.000 0.502 528 G HN 0.000 nan 8.290 nan 0.000 0.925