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 3nrz_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 0.000 177.337 177.300 0.062 0.000 1.155 224 P CA 0.000 63.052 63.100 -0.081 0.000 0.800 224 P CB 0.000 31.634 31.700 -0.110 0.000 0.726 225 K N 0.168 120.646 120.400 0.129 0.000 2.281 225 K HA 0.663 4.983 4.320 0.000 0.000 0.242 225 K C -0.274 176.462 176.600 0.226 0.000 0.971 225 K CA -1.115 55.260 56.287 0.145 0.000 0.834 225 K CB 2.340 34.891 32.500 0.085 0.000 1.181 225 K HN 0.306 nan 8.250 nan 0.000 0.435 226 Q N 2.260 122.141 119.800 0.135 0.000 2.286 226 Q HA 0.098 4.438 4.340 0.000 0.000 0.290 226 Q C -1.174 174.835 176.000 0.015 0.000 1.049 226 Q CA -0.023 55.827 55.803 0.078 0.000 0.923 226 Q CB 0.424 29.178 28.738 0.027 0.000 1.183 226 Q HN 0.554 nan 8.270 nan 0.000 0.383 227 L N 4.018 125.196 121.223 -0.074 0.000 2.334 227 L HA 0.630 4.970 4.340 0.000 0.000 0.276 227 L C -0.202 176.422 176.870 -0.411 0.000 1.014 227 L CA -0.855 53.820 54.840 -0.275 0.000 0.815 227 L CB 1.872 43.708 42.059 -0.371 0.000 1.268 227 L HN 0.626 nan 8.230 nan 0.000 0.428 228 R N 2.060 122.258 120.500 -0.504 0.000 2.480 228 R HA 0.628 4.968 4.340 0.000 0.000 0.306 228 R C -1.805 174.188 176.300 -0.513 0.000 0.958 228 R CA -0.412 55.469 56.100 -0.364 0.000 0.861 228 R CB 1.226 31.433 30.300 -0.154 0.000 1.171 228 R HN 0.438 nan 8.270 nan 0.000 0.445 229 F N 2.005 122.017 119.950 0.103 0.000 2.520 229 F HA 0.398 4.925 4.527 0.000 0.000 0.322 229 F C -0.067 175.769 175.800 0.061 0.000 1.103 229 F CA -0.821 57.206 58.000 0.045 0.000 0.926 229 F CB 2.342 41.316 39.000 -0.043 0.000 1.154 229 F HN 0.333 nan 8.300 nan 0.000 0.453 230 E N 1.426 121.753 120.200 0.212 0.000 2.216 230 E HA 0.488 4.838 4.350 0.000 0.000 0.260 230 E C -0.128 176.528 176.600 0.094 0.000 0.880 230 E CA -0.632 55.843 56.400 0.126 0.000 0.765 230 E CB 2.152 31.900 29.700 0.079 0.000 1.174 230 E HN 0.796 nan 8.360 nan 0.000 0.417 231 G N 1.283 110.132 108.800 0.082 0.000 2.671 231 G HA2 0.061 4.021 3.960 0.000 0.000 0.275 231 G HA3 0.061 4.021 3.960 0.000 0.000 0.275 231 G C 0.513 175.434 174.900 0.035 0.000 1.368 231 G CA -0.354 44.775 45.100 0.047 0.000 1.044 231 G HN 0.586 nan 8.290 nan 0.000 0.543 232 E N -0.913 119.299 120.200 0.020 0.000 2.153 232 E HA -0.065 4.285 4.350 0.000 0.000 0.194 232 E C 2.002 178.611 176.600 0.015 0.000 0.988 232 E CA 0.895 57.303 56.400 0.013 0.000 0.811 232 E CB 0.074 29.775 29.700 0.003 0.000 0.746 232 E HN 0.441 nan 8.360 nan 0.000 0.466 233 R N -1.250 119.263 120.500 0.022 0.000 2.568 233 R HA 0.237 4.577 4.340 0.000 0.000 0.254 233 R C -0.544 175.779 176.300 0.038 0.000 0.925 233 R CA -0.044 56.069 56.100 0.020 0.000 1.025 233 R CB 1.969 32.275 30.300 0.008 0.000 1.428 233 R HN -0.108 nan 8.270 nan 0.000 0.573 234 V N 1.340 121.290 119.914 0.060 0.000 2.709 234 V HA 0.352 4.472 4.120 0.000 0.000 0.308 234 V C -0.431 175.731 176.094 0.113 0.000 1.062 234 V CA -0.636 61.720 62.300 0.093 0.000 0.901 234 V CB 2.364 34.268 31.823 0.135 0.000 1.003 234 V HN 0.008 nan 8.190 nan 0.000 0.425 235 T N 4.462 119.076 114.554 0.101 0.000 2.794 235 T HA 0.393 4.743 4.350 0.000 0.000 0.280 235 T C -1.062 173.743 174.700 0.176 0.000 0.987 235 T CA -0.240 61.928 62.100 0.114 0.000 0.993 235 T CB 1.045 69.926 68.868 0.022 0.000 0.939 235 T HN 0.666 nan 8.240 nan 0.000 0.449 236 W N 5.602 126.925 121.300 0.037 0.000 2.532 236 W HA 0.625 5.285 4.660 0.000 0.000 0.321 236 W C -1.986 174.519 176.519 -0.023 0.000 1.037 236 W CA -1.353 56.020 57.345 0.047 0.000 1.220 236 W CB 0.587 30.147 29.460 0.167 0.000 1.361 236 W HN 0.519 nan 8.180 nan 0.000 0.468 237 I N 5.098 125.608 120.570 -0.100 0.000 2.406 237 I HA 0.060 4.231 4.170 0.000 0.000 0.290 237 I C -0.171 175.805 176.117 -0.234 0.000 0.999 237 I CA -0.787 60.449 61.300 -0.108 0.000 1.124 237 I CB 2.162 40.089 38.000 -0.122 0.000 1.289 237 I HN 0.273 nan 8.210 nan 0.000 0.441 238 Q N 5.426 125.161 119.800 -0.108 0.000 2.406 238 Q HA 0.490 4.830 4.340 0.000 0.000 0.242 238 Q C -0.400 175.473 176.000 -0.211 0.000 1.036 238 Q CA -0.357 55.306 55.803 -0.232 0.000 0.904 238 Q CB 1.185 29.713 28.738 -0.350 0.000 1.244 238 Q HN 0.720 nan 8.270 nan 0.000 0.478 239 A N 2.856 125.575 122.820 -0.170 0.000 2.454 239 A HA 0.304 4.624 4.320 0.000 0.000 0.260 239 A C 0.924 178.555 177.584 0.078 0.000 1.106 239 A CA 0.285 52.294 52.037 -0.046 0.000 0.780 239 A CB 0.271 19.238 19.000 -0.054 0.000 1.044 239 A HN 0.944 nan 8.150 nan 0.000 0.498 240 S N 1.649 117.447 115.700 0.164 0.000 2.470 240 S HA 0.136 4.606 4.470 0.000 0.000 0.222 240 S C 0.701 175.404 174.600 0.171 0.000 1.024 240 S CA 0.890 59.262 58.200 0.286 0.000 0.931 240 S CB -0.102 63.265 63.200 0.279 0.000 0.791 240 S HN 0.772 nan 8.310 nan 0.000 0.513 241 T N 1.173 115.788 114.554 0.101 0.000 2.883 241 T HA 0.525 4.875 4.350 0.000 0.000 0.296 241 T C 0.409 175.134 174.700 0.041 0.000 1.117 241 T CA -0.708 61.431 62.100 0.066 0.000 1.006 241 T CB 1.537 70.433 68.868 0.047 0.000 1.191 241 T HN -0.019 nan 8.240 nan 0.000 0.508 242 L N 1.217 122.458 121.223 0.029 0.000 2.079 242 L HA -0.084 4.256 4.340 0.000 0.000 0.210 242 L C 2.182 179.056 176.870 0.006 0.000 1.081 242 L CA 1.869 56.717 54.840 0.014 0.000 0.752 242 L CB -0.777 41.287 42.059 0.008 0.000 0.896 242 L HN 0.538 nan 8.230 nan 0.000 0.433 243 K N -0.085 120.320 120.400 0.008 0.000 2.002 243 K HA -0.161 4.159 4.320 0.000 0.000 0.209 243 K C 1.926 178.527 176.600 0.002 0.000 1.048 243 K CA 1.794 58.083 56.287 0.003 0.000 0.930 243 K CB -0.994 31.509 32.500 0.005 0.000 0.714 243 K HN 0.448 nan 8.250 nan 0.000 0.438 244 E N 0.914 121.119 120.200 0.009 0.000 2.049 244 E HA -0.195 4.155 4.350 0.000 0.000 0.198 244 E C 1.999 178.597 176.600 -0.003 0.000 1.007 244 E CA 1.165 57.570 56.400 0.007 0.000 0.809 244 E CB -0.304 29.405 29.700 0.016 0.000 0.749 244 E HN 0.105 nan 8.360 nan 0.000 0.450 245 L N 1.083 122.301 121.223 -0.008 0.000 2.013 245 L HA -0.223 4.117 4.340 0.000 0.000 0.212 245 L C 2.053 178.912 176.870 -0.019 0.000 1.073 245 L CA 1.747 56.574 54.840 -0.022 0.000 0.753 245 L CB -0.398 41.647 42.059 -0.024 0.000 0.890 245 L HN 0.144 nan 8.230 nan 0.000 0.432 246 L N -1.114 120.100 121.223 -0.015 0.000 2.109 246 L HA -0.137 4.203 4.340 0.000 0.000 0.207 246 L C 2.259 179.118 176.870 -0.018 0.000 1.086 246 L CA 0.965 55.795 54.840 -0.017 0.000 0.760 246 L CB -0.875 41.174 42.059 -0.015 0.000 0.910 246 L HN 0.276 nan 8.230 nan 0.000 0.437 247 D N 0.557 120.948 120.400 -0.015 0.000 2.097 247 D HA -0.149 4.491 4.640 0.000 0.000 0.195 247 D C 2.414 178.700 176.300 -0.022 0.000 0.989 247 D CA 1.243 55.231 54.000 -0.021 0.000 0.827 247 D CB -0.169 40.623 40.800 -0.014 0.000 0.966 247 D HN 0.242 nan 8.370 nan 0.000 0.456 248 L N 0.319 121.545 121.223 0.005 0.000 2.046 248 L HA -0.174 4.166 4.340 0.000 0.000 0.208 248 L C 2.343 179.247 176.870 0.056 0.000 1.077 248 L CA 1.005 55.882 54.840 0.062 0.000 0.747 248 L CB -0.260 41.835 42.059 0.060 0.000 0.896 248 L HN -0.061 nan 8.230 nan 0.000 0.432 249 K N 0.228 120.633 120.400 0.009 0.000 2.211 249 K HA -0.062 4.258 4.320 0.000 0.000 0.203 249 K C 1.953 178.541 176.600 -0.020 0.000 1.050 249 K CA 1.189 57.475 56.287 -0.002 0.000 0.945 249 K CB -0.105 32.383 32.500 -0.020 0.000 0.732 249 K HN 0.256 nan 8.250 nan 0.000 0.451 250 A N 0.123 122.919 122.820 -0.040 0.000 1.898 250 A HA -0.107 4.213 4.320 0.000 0.000 0.214 250 A C 1.962 179.482 177.584 -0.106 0.000 1.183 250 A CA 1.168 53.170 52.037 -0.058 0.000 0.622 250 A CB -0.353 18.616 19.000 -0.051 0.000 0.824 250 A HN 0.401 nan 8.150 nan 0.000 0.444 251 Q N -0.719 118.974 119.800 -0.178 0.000 2.172 251 Q HA -0.039 4.301 4.340 0.000 0.000 0.200 251 Q C -0.130 175.527 176.000 -0.572 0.000 0.964 251 Q CA 0.997 56.566 55.803 -0.390 0.000 0.855 251 Q CB 0.103 28.539 28.738 -0.502 0.000 0.918 251 Q HN 0.743 nan 8.270 nan 0.000 0.444 252 H N -1.228 117.829 119.070 -0.022 0.000 2.448 252 H HA 0.195 4.751 4.556 0.000 0.000 0.237 252 H C -2.126 173.188 175.328 -0.025 0.000 1.391 252 H CA -1.955 54.081 56.048 -0.020 0.000 1.477 252 H CB 1.065 30.813 29.762 -0.023 0.000 1.520 252 H HN 0.088 nan 8.280 nan 0.000 0.502 253 P HA -0.174 nan 4.420 nan 0.000 0.220 253 P C 1.735 179.049 177.300 0.023 0.000 1.148 253 P CA 1.066 64.176 63.100 0.017 0.000 0.803 253 P CB 0.466 32.167 31.700 0.001 0.000 0.782 254 E N 0.242 120.471 120.200 0.048 0.000 2.285 254 E HA -0.021 4.329 4.350 0.000 0.000 0.194 254 E C 0.773 177.392 176.600 0.031 0.000 0.997 254 E CA 0.232 56.660 56.400 0.047 0.000 0.845 254 E CB -1.082 28.659 29.700 0.069 0.000 0.782 254 E HN 0.029 nan 8.360 nan 0.000 0.491 255 A N 1.987 124.823 122.820 0.028 0.000 2.609 255 A HA 0.005 4.325 4.320 0.000 0.000 0.232 255 A C 0.235 177.762 177.584 -0.094 0.000 1.041 255 A CA 0.297 52.318 52.037 -0.027 0.000 0.753 255 A CB 0.181 19.166 19.000 -0.024 0.000 0.966 255 A HN 0.037 nan 8.150 nan 0.000 0.510 256 K N 2.131 122.436 120.400 -0.160 0.000 2.185 256 K HA 0.407 4.728 4.320 0.000 0.000 0.269 256 K C -0.418 176.028 176.600 -0.258 0.000 0.987 256 K CA -0.236 55.890 56.287 -0.268 0.000 0.865 256 K CB 1.301 33.516 32.500 -0.475 0.000 1.090 256 K HN 0.652 nan 8.250 nan 0.000 0.450 257 L N 2.802 123.889 121.223 -0.227 0.000 2.397 257 L HA 0.311 4.651 4.340 0.000 0.000 0.271 257 L C 0.017 176.746 176.870 -0.234 0.000 1.148 257 L CA -0.666 54.040 54.840 -0.223 0.000 0.825 257 L CB 0.886 42.855 42.059 -0.151 0.000 1.117 257 L HN 0.137 nan 8.230 nan 0.000 0.456 258 V N 3.999 123.749 119.914 -0.273 0.000 2.638 258 V HA 0.327 4.447 4.120 0.000 0.000 0.306 258 V C 0.383 176.404 176.094 -0.122 0.000 1.052 258 V CA -0.379 61.807 62.300 -0.190 0.000 0.885 258 V CB 2.175 33.865 31.823 -0.222 0.000 0.999 258 V HN 0.643 nan 8.190 nan 0.000 0.424 259 V N 3.214 123.111 119.914 -0.028 0.000 3.430 259 V HA 0.256 4.376 4.120 0.000 0.000 0.211 259 V C 2.079 178.218 176.094 0.076 0.000 1.173 259 V CA 1.303 63.617 62.300 0.023 0.000 1.310 259 V CB -0.299 31.536 31.823 0.020 0.000 1.361 259 V HN 0.865 nan 8.190 nan 0.000 0.512 260 G N -0.489 108.353 108.800 0.069 0.000 2.464 260 G HA2 -0.166 3.794 3.960 0.000 0.000 0.217 260 G HA3 -0.166 3.794 3.960 0.000 0.000 0.217 260 G C 0.832 175.791 174.900 0.100 0.000 1.138 260 G CA 0.975 46.126 45.100 0.085 0.000 0.793 260 G HN 0.629 nan 8.290 nan 0.000 0.539 261 N N -0.778 117.980 118.700 0.096 0.000 2.828 261 N HA -0.224 4.516 4.740 0.000 0.000 0.248 261 N C 1.394 176.967 175.510 0.105 0.000 1.044 261 N CA 1.906 55.022 53.050 0.110 0.000 0.851 261 N CB -1.715 36.861 38.487 0.150 0.000 1.136 261 N HN 0.432 nan 8.380 nan 0.000 0.572 262 T N -4.093 110.518 114.554 0.095 0.000 3.148 262 T HA 0.129 4.479 4.350 0.000 0.000 0.253 262 T C 1.284 176.044 174.700 0.099 0.000 1.134 262 T CA 1.240 63.400 62.100 0.100 0.000 1.051 262 T CB 0.321 69.249 68.868 0.100 0.000 0.959 262 T HN 0.379 nan 8.240 nan 0.000 0.525 263 E N 0.648 120.902 120.200 0.090 0.000 2.279 263 E HA 0.219 4.569 4.350 0.000 0.000 0.199 263 E C 1.876 178.545 176.600 0.115 0.000 0.893 263 E CA -0.053 56.400 56.400 0.089 0.000 0.978 263 E CB -0.309 29.426 29.700 0.058 0.000 0.964 263 E HN 0.251 nan 8.360 nan 0.000 0.486 264 I N 1.507 122.131 120.570 0.090 0.000 2.208 264 I HA -0.111 4.059 4.170 0.000 0.000 0.245 264 I C 2.315 178.555 176.117 0.205 0.000 1.097 264 I CA 1.769 63.145 61.300 0.126 0.000 1.363 264 I CB -1.599 36.415 38.000 0.024 0.000 1.051 264 I HN 0.342 nan 8.210 nan 0.000 0.413 265 G N 1.346 110.245 108.800 0.165 0.000 2.440 265 G HA2 -0.208 3.752 3.960 0.000 0.000 0.218 265 G HA3 -0.208 3.752 3.960 0.000 0.000 0.218 265 G C 1.604 176.608 174.900 0.173 0.000 1.154 265 G CA 0.390 45.583 45.100 0.155 0.000 0.767 265 G HN 0.214 nan 8.290 nan 0.000 0.552 266 I N 1.062 121.768 120.570 0.226 0.000 2.252 266 I HA -0.075 4.095 4.170 0.000 0.000 0.245 266 I C 2.557 178.860 176.117 0.310 0.000 1.102 266 I CA 0.897 62.405 61.300 0.347 0.000 1.385 266 I CB -1.332 36.828 38.000 0.267 0.000 1.064 266 I HN 0.328 nan 8.210 nan 0.000 0.414 267 E N 0.406 120.755 120.200 0.250 0.000 2.058 267 E HA -0.226 4.124 4.350 0.000 0.000 0.194 267 E C 2.338 179.033 176.600 0.158 0.000 0.997 267 E CA 1.399 57.947 56.400 0.246 0.000 0.801 267 E CB -0.132 29.794 29.700 0.376 0.000 0.746 267 E HN 0.437 nan 8.360 nan 0.000 0.450 268 M N 0.232 119.925 119.600 0.154 0.000 2.132 268 M HA -0.148 4.332 4.480 0.000 0.000 0.263 268 M C 2.379 178.648 176.300 -0.051 0.000 1.065 268 M CA 1.282 56.598 55.300 0.028 0.000 1.122 268 M CB -0.081 32.570 32.600 0.084 0.000 1.365 268 M HN -0.095 nan 8.290 nan 0.000 0.411 269 K N 0.383 120.726 120.400 -0.094 0.000 2.007 269 K HA -0.049 4.271 4.320 0.000 0.000 0.206 269 K C 1.230 177.574 176.600 -0.427 0.000 1.047 269 K CA 1.625 57.695 56.287 -0.362 0.000 0.937 269 K CB 0.022 32.145 32.500 -0.630 0.000 0.718 269 K HN 0.191 nan 8.250 nan 0.000 0.438 270 F N -0.700 119.268 119.950 0.031 0.000 2.717 270 F HA 0.275 4.802 4.527 0.000 0.000 0.297 270 F C 1.596 177.411 175.800 0.025 0.000 1.113 270 F CA -0.126 57.889 58.000 0.027 0.000 1.319 270 F CB 0.591 39.611 39.000 0.033 0.000 1.097 270 F HN -0.084 nan 8.300 nan 0.000 0.595 271 K N 0.280 120.785 120.400 0.175 0.000 2.374 271 K HA 0.169 4.489 4.320 0.000 0.000 0.202 271 K C 0.070 176.690 176.600 0.032 0.000 1.040 271 K CA 0.222 56.576 56.287 0.111 0.000 1.085 271 K CB -0.277 32.301 32.500 0.129 0.000 0.873 271 K HN -0.069 nan 8.250 nan 0.000 0.539 272 N N 1.903 120.600 118.700 -0.005 0.000 2.721 272 N HA -0.181 4.559 4.740 0.000 0.000 0.249 272 N C -1.053 174.385 175.510 -0.120 0.000 1.072 272 N CA 0.709 53.723 53.050 -0.060 0.000 0.710 272 N CB -0.704 37.758 38.487 -0.041 0.000 0.993 272 N HN 0.399 nan 8.380 nan 0.000 0.547 273 Q N 0.413 120.101 119.800 -0.186 0.000 2.299 273 Q HA 0.424 4.764 4.340 0.000 0.000 0.246 273 Q C 0.225 175.886 176.000 -0.566 0.000 0.935 273 Q CA -0.354 55.199 55.803 -0.417 0.000 0.887 273 Q CB 1.591 29.978 28.738 -0.585 0.000 1.223 273 Q HN 0.348 nan 8.270 nan 0.000 0.439 274 L N 2.586 123.456 121.223 -0.588 0.000 2.325 274 L HA 0.465 4.805 4.340 0.000 0.000 0.281 274 L C -1.541 175.021 176.870 -0.514 0.000 1.004 274 L CA -0.145 54.436 54.840 -0.432 0.000 0.823 274 L CB 0.697 42.641 42.059 -0.190 0.000 1.236 274 L HN 0.456 nan 8.230 nan 0.000 0.415 275 F N 6.894 126.853 119.950 0.015 0.000 2.359 275 F HA 0.429 4.956 4.527 0.000 0.000 0.370 275 F C -1.363 174.440 175.800 0.005 0.000 1.077 275 F CA -1.330 56.673 58.000 0.006 0.000 1.136 275 F CB 1.052 40.054 39.000 0.003 0.000 1.387 275 F HN 0.471 nan 8.300 nan 0.000 0.468 276 P HA -0.103 nan 4.420 nan 0.000 0.230 276 P C 0.115 177.446 177.300 0.052 0.000 1.158 276 P CA 0.892 64.035 63.100 0.070 0.000 0.769 276 P CB 0.340 32.062 31.700 0.038 0.000 0.807 277 M N 0.225 119.853 119.600 0.047 0.000 2.106 277 M HA 0.428 4.908 4.480 0.000 0.000 0.288 277 M C -1.636 174.630 176.300 -0.058 0.000 0.941 277 M CA -0.781 54.494 55.300 -0.042 0.000 0.934 277 M CB 1.166 33.697 32.600 -0.114 0.000 1.551 277 M HN -0.316 nan 8.290 nan 0.000 0.437 278 I N 5.817 126.325 120.570 -0.103 0.000 2.433 278 I HA 0.525 4.695 4.170 0.000 0.000 0.292 278 I C -1.003 174.851 176.117 -0.438 0.000 1.001 278 I CA -0.596 60.550 61.300 -0.257 0.000 1.119 278 I CB 1.893 39.744 38.000 -0.249 0.000 1.289 278 I HN 0.669 nan 8.210 nan 0.000 0.438 279 I N 5.725 126.026 120.570 -0.448 0.000 2.406 279 I HA 0.284 4.454 4.170 0.000 0.000 0.290 279 I C -0.500 175.279 176.117 -0.564 0.000 0.999 279 I CA -0.510 60.514 61.300 -0.460 0.000 1.124 279 I CB 1.738 39.588 38.000 -0.251 0.000 1.289 279 I HN 0.517 nan 8.210 nan 0.000 0.441 280 C N 9.202 128.089 119.300 -0.689 0.000 2.239 280 C HA 0.490 4.950 4.460 0.000 0.000 0.325 280 C C -1.362 173.460 174.990 -0.279 0.000 1.231 280 C CA -1.492 57.224 59.018 -0.503 0.000 1.652 280 C CB 0.294 27.758 27.740 -0.459 0.000 2.284 280 C HN 0.622 nan 8.230 nan 0.000 0.499 281 P HA 0.143 nan 4.420 nan 0.000 0.262 281 P C 0.984 178.283 177.300 -0.001 0.000 1.304 281 P CA 0.444 63.497 63.100 -0.079 0.000 0.859 281 P CB 0.092 31.754 31.700 -0.062 0.000 1.310 282 A N -0.739 122.077 122.820 -0.005 0.000 2.070 282 A HA -0.127 4.193 4.320 0.000 0.000 0.220 282 A C 1.624 179.377 177.584 0.281 0.000 1.159 282 A CA 0.934 53.035 52.037 0.107 0.000 0.656 282 A CB -1.435 17.632 19.000 0.113 0.000 0.800 282 A HN 0.173 nan 8.150 nan 0.000 0.453 283 W N -0.133 121.197 121.300 0.051 0.000 2.658 283 W HA 0.259 4.919 4.660 -0.000 0.000 0.263 283 W C 0.419 176.954 176.519 0.027 0.000 1.274 283 W CA -0.755 56.617 57.345 0.046 0.000 1.343 283 W CB -0.633 28.860 29.460 0.056 0.000 1.106 283 W HN 0.093 nan 8.180 nan 0.000 0.615 284 I N 3.435 124.147 120.570 0.236 0.000 2.587 284 I HA -0.000 4.170 4.170 0.000 0.000 0.284 284 I C -1.768 174.403 176.117 0.091 0.000 1.134 284 I CA -1.505 59.876 61.300 0.135 0.000 1.410 284 I CB 0.066 38.117 38.000 0.085 0.000 1.392 284 I HN -0.451 nan 8.210 nan 0.000 0.545 285 P HA 0.156 nan 4.420 nan 0.000 0.272 285 P C -1.059 176.257 177.300 0.027 0.000 1.230 285 P CA -0.242 62.881 63.100 0.038 0.000 0.788 285 P CB 0.387 32.100 31.700 0.022 0.000 0.949 286 E N 0.528 120.736 120.200 0.013 0.000 7.553 286 E HA -0.184 4.166 4.350 0.000 0.000 0.436 286 E C 0.129 176.738 176.600 0.014 0.000 0.418 286 E CA 0.242 56.644 56.400 0.004 0.000 0.779 286 E CB -1.308 28.393 29.700 0.002 0.000 0.959 286 E HN 0.475 nan 8.360 nan 0.000 0.263 287 L N -0.015 121.213 121.223 0.008 0.000 3.211 287 L HA -0.337 4.003 4.340 0.000 0.000 0.417 287 L C 1.120 178.011 176.870 0.036 0.000 0.707 287 L CA 1.673 56.525 54.840 0.019 0.000 2.938 287 L CB -0.965 41.109 42.059 0.024 0.000 0.825 287 L HN 0.745 nan 8.230 nan 0.000 0.704 288 N N -0.020 118.703 118.700 0.038 0.000 2.184 288 N HA 0.288 5.028 4.740 0.000 0.000 0.206 288 N C 0.545 176.073 175.510 0.030 0.000 1.151 288 N CA 0.749 53.827 53.050 0.047 0.000 0.878 288 N CB 0.811 39.333 38.487 0.058 0.000 1.014 288 N HN 0.348 nan 8.380 nan 0.000 0.512 289 A N 1.313 124.136 122.820 0.005 0.000 2.409 289 A HA 0.413 4.733 4.320 0.000 0.000 0.262 289 A C 0.172 177.707 177.584 -0.082 0.000 1.113 289 A CA -0.022 51.997 52.037 -0.030 0.000 0.790 289 A CB 0.513 19.490 19.000 -0.038 0.000 1.046 289 A HN -0.048 nan 8.150 nan 0.000 0.496 290 V N 3.680 123.523 119.914 -0.119 0.000 2.357 290 V HA 0.374 4.494 4.120 0.000 0.000 0.284 290 V C -0.172 175.760 176.094 -0.270 0.000 1.018 290 V CA -0.282 61.844 62.300 -0.290 0.000 0.841 290 V CB 1.076 32.750 31.823 -0.249 0.000 0.991 290 V HN 0.989 nan 8.190 nan 0.000 0.437 291 E N 3.504 123.469 120.200 -0.392 0.000 2.241 291 E HA 0.433 4.783 4.350 0.000 0.000 0.263 291 E C -1.088 175.321 176.600 -0.319 0.000 0.882 291 E CA -0.688 55.573 56.400 -0.232 0.000 0.769 291 E CB 1.622 31.230 29.700 -0.153 0.000 1.185 291 E HN 0.702 nan 8.360 nan 0.000 0.415 292 H N 2.237 121.227 119.070 -0.134 0.000 2.640 292 H HA 0.318 4.874 4.556 0.000 0.000 0.297 292 H C 0.194 175.523 175.328 0.002 0.000 1.073 292 H CA -0.413 55.598 56.048 -0.062 0.000 1.305 292 H CB 1.340 31.099 29.762 -0.005 0.000 1.404 292 H HN 0.622 nan 8.280 nan 0.000 0.459 293 G N 2.774 111.632 108.800 0.098 0.000 2.705 293 G HA2 0.193 4.153 3.960 0.000 0.000 0.299 293 G HA3 0.193 4.153 3.960 0.000 0.000 0.299 293 G C -1.432 173.594 174.900 0.209 0.000 1.315 293 G CA -1.269 43.890 45.100 0.099 0.000 1.045 293 G HN 0.301 nan 8.290 nan 0.000 0.517 294 P HA 0.026 nan 4.420 nan 0.000 0.225 294 P C 0.824 178.271 177.300 0.246 0.000 1.156 294 P CA 0.953 64.144 63.100 0.151 0.000 0.787 294 P CB 0.542 32.280 31.700 0.063 0.000 0.802 295 E N -0.395 119.927 120.200 0.203 0.000 2.364 295 E HA 0.266 4.616 4.350 0.000 0.000 0.196 295 E C 1.330 177.984 176.600 0.089 0.000 0.990 295 E CA 0.605 57.103 56.400 0.162 0.000 0.886 295 E CB 0.638 30.364 29.700 0.044 0.000 0.866 295 E HN 0.268 nan 8.360 nan 0.000 0.493 296 G N 0.491 109.231 108.800 -0.100 0.000 2.340 296 G HA2 0.403 4.363 3.960 0.000 0.000 0.299 296 G HA3 0.403 4.363 3.960 0.000 0.000 0.299 296 G C -1.574 173.077 174.900 -0.415 0.000 1.291 296 G CA -0.954 43.809 45.100 -0.561 0.000 0.841 296 G HN -0.022 nan 8.290 nan 0.000 0.500 297 I N 1.323 121.645 120.570 -0.414 0.000 2.354 297 I HA 0.487 4.657 4.170 0.000 0.000 0.292 297 I C 0.327 176.131 176.117 -0.523 0.000 0.989 297 I CA -0.649 60.331 61.300 -0.534 0.000 1.188 297 I CB 1.866 39.428 38.000 -0.730 0.000 1.342 297 I HN 0.371 nan 8.210 nan 0.000 0.457 298 S N 6.340 121.702 115.700 -0.563 0.000 2.480 298 S HA 0.649 5.119 4.470 0.000 0.000 0.286 298 S C -0.892 173.358 174.600 -0.583 0.000 1.180 298 S CA -0.349 57.614 58.200 -0.395 0.000 1.075 298 S CB 0.292 63.341 63.200 -0.252 0.000 0.996 298 S HN 0.316 nan 8.310 nan 0.000 0.487 299 F N 2.354 122.188 119.950 -0.193 0.000 2.482 299 F HA 0.531 5.058 4.527 0.000 0.000 0.331 299 F C 1.134 176.859 175.800 -0.125 0.000 1.115 299 F CA -0.766 57.138 58.000 -0.159 0.000 0.955 299 F CB 1.455 40.359 39.000 -0.161 0.000 1.136 299 F HN 0.712 nan 8.300 nan 0.000 0.452 300 G N 0.813 109.655 108.800 0.069 0.000 2.484 300 G HA2 0.312 4.272 3.960 0.000 0.000 0.235 300 G HA3 0.312 4.272 3.960 0.000 0.000 0.235 300 G C 0.817 175.743 174.900 0.043 0.000 1.282 300 G CA 0.045 45.165 45.100 0.034 0.000 0.857 300 G HN 0.969 nan 8.290 nan 0.000 0.571 301 A N 1.929 124.755 122.820 0.010 0.000 2.070 301 A HA 0.196 4.516 4.320 0.000 0.000 0.220 301 A C 2.511 180.102 177.584 0.010 0.000 1.159 301 A CA 2.092 54.129 52.037 -0.001 0.000 0.656 301 A CB -0.214 18.779 19.000 -0.011 0.000 0.800 301 A HN 1.303 nan 8.150 nan 0.000 0.453 302 A N -1.460 121.373 122.820 0.023 0.000 2.218 302 A HA 0.231 4.551 4.320 0.000 0.000 0.209 302 A C 0.915 178.523 177.584 0.039 0.000 1.168 302 A CA 0.067 52.123 52.037 0.031 0.000 0.804 302 A CB -0.902 18.123 19.000 0.042 0.000 0.834 302 A HN 0.457 nan 8.150 nan 0.000 0.482 303 C N 1.649 120.973 119.300 0.041 0.000 2.590 303 C HA 0.392 4.852 4.460 0.000 0.000 0.411 303 C C 1.410 176.400 174.990 -0.000 0.000 1.420 303 C CA -0.461 58.582 59.018 0.042 0.000 1.643 303 C CB -1.287 26.504 27.740 0.085 0.000 2.528 303 C HN 0.643 nan 8.230 nan 0.000 0.606 304 A N 4.439 127.263 122.820 0.006 0.000 2.445 304 A HA 0.325 4.645 4.320 0.000 0.000 0.242 304 A C 1.177 178.719 177.584 -0.069 0.000 1.075 304 A CA -0.329 51.702 52.037 -0.011 0.000 0.777 304 A CB 0.139 19.146 19.000 0.012 0.000 1.013 304 A HN 0.958 nan 8.150 nan 0.000 0.493 305 L N 2.085 123.251 121.223 -0.095 0.000 2.081 305 L HA -0.250 4.090 4.340 0.000 0.000 0.212 305 L C 2.829 179.597 176.870 -0.169 0.000 1.080 305 L CA 1.957 56.687 54.840 -0.184 0.000 0.754 305 L CB -0.583 41.321 42.059 -0.258 0.000 0.893 305 L HN 0.976 nan 8.230 nan 0.000 0.433 306 S N -1.556 114.087 115.700 -0.095 0.000 2.402 306 S HA -0.136 4.334 4.470 0.000 0.000 0.229 306 S C 2.036 176.607 174.600 -0.049 0.000 1.021 306 S CA 1.280 59.444 58.200 -0.061 0.000 0.974 306 S CB -0.297 62.892 63.200 -0.019 0.000 0.800 306 S HN 0.337 nan 8.310 nan 0.000 0.484 307 S N 1.358 117.035 115.700 -0.039 0.000 2.387 307 S HA 0.053 4.523 4.470 0.000 0.000 0.226 307 S C 1.944 176.535 174.600 -0.016 0.000 1.026 307 S CA 0.970 59.170 58.200 -0.000 0.000 0.972 307 S CB -0.476 62.745 63.200 0.034 0.000 0.814 307 S HN 0.422 nan 8.310 nan 0.000 0.477 308 V N 1.856 121.673 119.914 -0.162 0.000 2.295 308 V HA -0.190 3.930 4.120 0.000 0.000 0.246 308 V C 2.459 178.402 176.094 -0.253 0.000 1.049 308 V CA 1.867 63.914 62.300 -0.421 0.000 1.024 308 V CB -0.597 30.817 31.823 -0.681 0.000 0.648 308 V HN 0.489 nan 8.190 nan 0.000 0.447 309 E N 0.273 120.361 120.200 -0.186 0.000 2.038 309 E HA -0.310 4.040 4.350 0.000 0.000 0.195 309 E C 2.349 178.915 176.600 -0.057 0.000 1.000 309 E CA 1.926 58.253 56.400 -0.122 0.000 0.803 309 E CB -0.147 29.492 29.700 -0.102 0.000 0.750 309 E HN 0.533 nan 8.360 nan 0.000 0.448 310 K N -0.457 119.927 120.400 -0.027 0.000 2.057 310 K HA -0.137 4.183 4.320 0.000 0.000 0.207 310 K C 2.095 178.714 176.600 0.031 0.000 1.049 310 K CA 1.858 58.150 56.287 0.008 0.000 0.931 310 K CB -0.106 32.405 32.500 0.019 0.000 0.714 310 K HN 0.107 nan 8.250 nan 0.000 0.440 311 T N 1.720 116.311 114.554 0.062 0.000 2.684 311 T HA -0.137 4.213 4.350 0.000 0.000 0.267 311 T C 1.632 176.359 174.700 0.045 0.000 1.036 311 T CA 1.072 63.236 62.100 0.106 0.000 1.148 311 T CB -0.089 68.923 68.868 0.241 0.000 0.863 311 T HN 0.065 nan 8.240 nan 0.000 0.436 312 L N 0.418 121.627 121.223 -0.023 0.000 2.109 312 L HA 0.193 4.533 4.340 0.000 0.000 0.207 312 L C 2.242 179.100 176.870 -0.020 0.000 1.086 312 L CA 1.159 55.921 54.840 -0.130 0.000 0.760 312 L CB -1.055 40.886 42.059 -0.197 0.000 0.910 312 L HN 0.260 nan 8.230 nan 0.000 0.437 313 L N -0.977 120.247 121.223 0.003 0.000 2.083 313 L HA -0.217 4.123 4.340 0.000 0.000 0.209 313 L C 2.404 179.303 176.870 0.048 0.000 1.083 313 L CA 1.122 55.980 54.840 0.030 0.000 0.752 313 L CB -0.327 41.744 42.059 0.020 0.000 0.899 313 L HN 0.323 nan 8.230 nan 0.000 0.433 314 E N -0.155 120.073 120.200 0.047 0.000 2.047 314 E HA -0.198 4.152 4.350 0.000 0.000 0.191 314 E C 2.329 178.977 176.600 0.079 0.000 0.987 314 E CA 1.084 57.517 56.400 0.055 0.000 0.799 314 E CB -0.188 29.543 29.700 0.052 0.000 0.752 314 E HN 0.499 nan 8.360 nan 0.000 0.449 315 A N 0.959 123.843 122.820 0.107 0.000 1.933 315 A HA -0.141 4.179 4.320 0.000 0.000 0.218 315 A C 2.474 180.191 177.584 0.221 0.000 1.175 315 A CA 1.100 53.249 52.037 0.188 0.000 0.628 315 A CB -0.614 18.518 19.000 0.220 0.000 0.814 315 A HN 0.119 nan 8.150 nan 0.000 0.444 316 V N -0.291 119.740 119.914 0.196 0.000 2.490 316 V HA -0.219 3.901 4.120 0.000 0.000 0.250 316 V C 2.951 179.109 176.094 0.107 0.000 1.061 316 V CA 1.806 64.211 62.300 0.174 0.000 1.064 316 V CB -0.991 30.920 31.823 0.146 0.000 0.670 316 V HN 0.611 nan 8.190 nan 0.000 0.461 317 A N -0.734 122.135 122.820 0.083 0.000 2.014 317 A HA -0.110 4.210 4.320 0.000 0.000 0.218 317 A C 2.163 179.776 177.584 0.048 0.000 1.163 317 A CA 1.435 53.505 52.037 0.056 0.000 0.652 317 A CB -0.221 18.805 19.000 0.043 0.000 0.808 317 A HN 0.431 nan 8.150 nan 0.000 0.449 318 K N -1.028 119.407 120.400 0.059 0.000 2.308 318 K HA 0.397 4.717 4.320 0.000 0.000 0.197 318 K C 0.291 176.913 176.600 0.037 0.000 1.049 318 K CA 0.267 56.578 56.287 0.040 0.000 0.991 318 K CB -0.008 32.513 32.500 0.035 0.000 0.836 318 K HN 0.419 nan 8.250 nan 0.000 0.500 319 L N 1.565 122.826 121.223 0.063 0.000 2.352 319 L HA 0.390 4.730 4.340 0.000 0.000 0.269 319 L C -2.151 174.734 176.870 0.025 0.000 1.034 319 L CA -2.426 52.440 54.840 0.043 0.000 0.806 319 L CB 0.933 43.046 42.059 0.089 0.000 1.244 319 L HN -0.112 nan 8.230 nan 0.000 0.447 320 P HA 0.060 nan 4.420 nan 0.000 0.268 320 P C 0.509 177.809 177.300 -0.001 0.000 1.205 320 P CA -0.114 62.980 63.100 -0.010 0.000 0.771 320 P CB 0.530 32.210 31.700 -0.033 0.000 0.858 321 T N 0.760 115.321 114.554 0.012 0.000 2.760 321 T HA -0.233 4.117 4.350 0.000 0.000 0.269 321 T C 1.556 176.260 174.700 0.007 0.000 1.047 321 T CA 1.612 63.726 62.100 0.023 0.000 1.139 321 T CB -0.340 68.549 68.868 0.035 0.000 0.855 321 T HN 0.440 nan 8.240 nan 0.000 0.471 322 Q N 0.688 120.480 119.800 -0.013 0.000 2.436 322 Q HA 0.093 4.433 4.340 0.000 0.000 0.209 322 Q C 1.813 177.755 176.000 -0.096 0.000 0.965 322 Q CA 1.192 56.967 55.803 -0.047 0.000 0.910 322 Q CB -0.047 28.660 28.738 -0.053 0.000 0.980 322 Q HN 0.396 nan 8.270 nan 0.000 0.491 323 K N -1.319 119.026 120.400 -0.091 0.000 2.361 323 K HA 0.082 4.402 4.320 0.000 0.000 0.194 323 K C 0.692 177.170 176.600 -0.203 0.000 1.032 323 K CA 1.053 57.265 56.287 -0.125 0.000 1.048 323 K CB 0.737 33.156 32.500 -0.135 0.000 0.842 323 K HN 0.244 nan 8.250 nan 0.000 0.526 324 T N -2.066 112.391 114.554 -0.162 0.000 3.215 324 T HA 0.205 4.555 4.350 0.000 0.000 0.271 324 T C 0.944 175.548 174.700 -0.160 0.000 1.012 324 T CA -0.376 61.597 62.100 -0.211 0.000 0.899 324 T CB 0.410 69.321 68.868 0.072 0.000 1.089 324 T HN -0.078 nan 8.240 nan 0.000 0.552 325 E N 1.354 121.458 120.200 -0.160 0.000 2.077 325 E HA -0.064 4.286 4.350 0.000 0.000 0.193 325 E C 2.146 178.662 176.600 -0.139 0.000 0.989 325 E CA 0.972 57.346 56.400 -0.043 0.000 0.800 325 E CB -0.170 29.555 29.700 0.042 0.000 0.746 325 E HN 0.447 nan 8.360 nan 0.000 0.452 326 V N 1.191 120.871 119.914 -0.390 0.000 2.379 326 V HA -0.202 3.918 4.120 0.000 0.000 0.245 326 V C 2.174 178.114 176.094 -0.256 0.000 1.044 326 V CA 1.295 63.186 62.300 -0.683 0.000 1.036 326 V CB -0.599 30.848 31.823 -0.627 0.000 0.664 326 V HN 0.085 nan 8.190 nan 0.000 0.453 327 F N 0.837 120.676 119.950 -0.185 0.000 2.134 327 F HA -0.127 4.400 4.527 0.000 0.000 0.299 327 F C 2.573 178.321 175.800 -0.087 0.000 1.097 327 F CA 1.451 59.391 58.000 -0.101 0.000 1.264 327 F CB -1.146 37.842 39.000 -0.021 0.000 1.001 327 F HN 0.059 nan 8.300 nan 0.000 0.479 328 R N 0.157 120.732 120.500 0.124 0.000 2.096 328 R HA -0.077 4.263 4.340 0.000 0.000 0.235 328 R C 2.566 178.876 176.300 0.016 0.000 1.127 328 R CA 1.320 57.457 56.100 0.061 0.000 0.968 328 R CB -1.045 29.289 30.300 0.057 0.000 0.861 328 R HN 0.344 nan 8.270 nan 0.000 0.440 329 G N -0.636 108.173 108.800 0.016 0.000 2.421 329 G HA2 -0.209 3.751 3.960 0.000 0.000 0.216 329 G HA3 -0.209 3.751 3.960 0.000 0.000 0.216 329 G C 1.397 176.273 174.900 -0.040 0.000 1.171 329 G CA 0.921 46.052 45.100 0.052 0.000 0.775 329 G HN 0.196 nan 8.290 nan 0.000 0.543 330 V N 1.092 120.954 119.914 -0.086 0.000 2.282 330 V HA -0.190 3.930 4.120 0.000 0.000 0.249 330 V C 2.919 178.947 176.094 -0.110 0.000 1.057 330 V CA 1.645 63.871 62.300 -0.123 0.000 1.032 330 V CB -0.527 31.242 31.823 -0.090 0.000 0.645 330 V HN 0.336 nan 8.190 nan 0.000 0.447 331 L N -0.599 120.584 121.223 -0.066 0.000 2.131 331 L HA -0.129 4.211 4.340 0.000 0.000 0.210 331 L C 2.756 179.589 176.870 -0.062 0.000 1.092 331 L CA 1.195 55.998 54.840 -0.061 0.000 0.759 331 L CB -0.522 41.524 42.059 -0.022 0.000 0.903 331 L HN 0.328 nan 8.230 nan 0.000 0.435 332 E N -0.129 120.026 120.200 -0.075 0.000 2.072 332 E HA -0.185 4.165 4.350 0.000 0.000 0.191 332 E C 2.254 178.794 176.600 -0.099 0.000 0.985 332 E CA 0.929 57.263 56.400 -0.109 0.000 0.801 332 E CB -0.085 29.521 29.700 -0.157 0.000 0.750 332 E HN 0.456 nan 8.360 nan 0.000 0.452 333 Q N 0.107 119.856 119.800 -0.084 0.000 2.170 333 Q HA -0.051 4.289 4.340 0.000 0.000 0.203 333 Q C 2.360 178.411 176.000 0.085 0.000 0.976 333 Q CA 0.645 56.438 55.803 -0.016 0.000 0.858 333 Q CB -0.176 28.533 28.738 -0.047 0.000 0.907 333 Q HN 0.335 nan 8.270 nan 0.000 0.433 334 L N 0.105 121.306 121.223 -0.035 0.000 2.478 334 L HA -0.055 4.285 4.340 0.000 0.000 0.223 334 L C 2.471 179.385 176.870 0.072 0.000 1.140 334 L CA 0.238 55.019 54.840 -0.098 0.000 0.842 334 L CB -0.132 41.784 42.059 -0.239 0.000 0.953 334 L HN 0.150 nan 8.230 nan 0.000 0.452 335 R N -0.084 120.472 120.500 0.093 0.000 2.082 335 R HA -0.155 4.185 4.340 0.000 0.000 0.228 335 R C 0.323 176.861 176.300 0.397 0.000 1.140 335 R CA 1.356 57.553 56.100 0.161 0.000 0.920 335 R CB -0.212 30.100 30.300 0.020 0.000 0.828 335 R HN 0.253 nan 8.270 nan 0.000 0.430 336 W N 0.545 121.910 121.300 0.109 0.000 1.919 336 W HA 0.253 4.913 4.660 0.000 0.000 0.347 336 W C -0.889 175.711 176.519 0.134 0.000 0.698 336 W CA -1.109 56.297 57.345 0.102 0.000 2.240 336 W CB -0.814 28.689 29.460 0.071 0.000 2.021 336 W HN -0.013 nan 8.180 nan 0.000 0.527 337 F N 1.585 121.650 119.950 0.192 0.000 2.382 337 F HA 0.633 5.160 4.527 0.000 0.000 0.361 337 F C 0.913 176.760 175.800 0.078 0.000 1.109 337 F CA -0.183 57.880 58.000 0.107 0.000 1.031 337 F CB 0.495 39.531 39.000 0.061 0.000 1.234 337 F HN 0.230 nan 8.300 nan 0.000 0.445 338 A N 3.625 126.494 122.820 0.081 0.000 5.584 338 A HA 0.079 4.399 4.320 0.000 0.000 0.303 338 A C 0.539 178.202 177.584 0.133 0.000 1.923 338 A CA 0.884 52.984 52.037 0.106 0.000 0.717 338 A CB -1.940 17.173 19.000 0.188 0.000 1.281 338 A HN 1.735 nan 8.150 nan 0.000 0.379 339 G N -3.452 105.426 108.800 0.131 0.000 2.788 339 G HA2 0.550 4.510 3.960 0.000 0.000 0.293 339 G HA3 0.550 4.510 3.960 0.000 0.000 0.293 339 G C 0.213 175.169 174.900 0.094 0.000 1.392 339 G CA 0.403 45.559 45.100 0.093 0.000 0.810 339 G HN 0.705 nan 8.290 nan 0.000 0.508 340 K N -0.434 120.005 120.400 0.066 0.000 2.103 340 K HA -0.133 4.187 4.320 0.000 0.000 0.207 340 K C 2.481 179.114 176.600 0.055 0.000 1.048 340 K CA 1.481 57.800 56.287 0.055 0.000 0.930 340 K CB -0.168 32.356 32.500 0.041 0.000 0.716 340 K HN 0.472 nan 8.250 nan 0.000 0.444 341 Q N 0.450 120.283 119.800 0.055 0.000 2.050 341 Q HA -0.095 4.245 4.340 0.000 0.000 0.202 341 Q C 2.276 178.316 176.000 0.067 0.000 0.980 341 Q CA 1.248 57.083 55.803 0.054 0.000 0.840 341 Q CB -0.462 28.305 28.738 0.048 0.000 0.898 341 Q HN 0.023 nan 8.270 nan 0.000 0.424 342 V N 0.871 120.836 119.914 0.085 0.000 2.358 342 V HA -0.218 3.902 4.120 0.000 0.000 0.246 342 V C 1.935 178.097 176.094 0.113 0.000 1.047 342 V CA 1.646 64.011 62.300 0.108 0.000 1.035 342 V CB -0.389 31.515 31.823 0.136 0.000 0.658 342 V HN 0.317 nan 8.190 nan 0.000 0.452 343 K N -0.074 120.390 120.400 0.106 0.000 2.283 343 K HA -0.077 4.243 4.320 0.000 0.000 0.202 343 K C 2.250 178.864 176.600 0.024 0.000 1.048 343 K CA 1.321 57.640 56.287 0.053 0.000 0.948 343 K CB -0.164 32.350 32.500 0.023 0.000 0.742 343 K HN 0.375 nan 8.250 nan 0.000 0.458 344 S N 0.549 116.273 115.700 0.040 0.000 2.461 344 S HA -0.067 4.403 4.470 0.000 0.000 0.228 344 S C 1.874 176.501 174.600 0.044 0.000 1.005 344 S CA 1.117 59.339 58.200 0.035 0.000 0.942 344 S CB 0.185 63.408 63.200 0.039 0.000 0.776 344 S HN 0.316 nan 8.310 nan 0.000 0.514 345 V N -2.151 117.796 119.914 0.055 0.000 3.484 345 V HA 0.589 4.709 4.120 0.000 0.000 0.252 345 V C 0.667 176.800 176.094 0.065 0.000 1.282 345 V CA 0.047 62.386 62.300 0.064 0.000 1.104 345 V CB -0.594 31.273 31.823 0.073 0.000 0.868 345 V HN 0.256 nan 8.190 nan 0.000 0.457 346 A N 2.517 125.379 122.820 0.070 0.000 2.488 346 A HA 0.600 4.920 4.320 0.000 0.000 0.249 346 A C 0.697 178.308 177.584 0.044 0.000 1.083 346 A CA 0.723 52.806 52.037 0.077 0.000 0.768 346 A CB -0.189 18.885 19.000 0.122 0.000 1.017 346 A HN 1.089 nan 8.150 nan 0.000 0.496 347 S N 2.698 118.425 115.700 0.045 0.000 2.672 347 S HA 0.472 4.942 4.470 0.000 0.000 0.276 347 S C 1.049 175.662 174.600 0.022 0.000 1.207 347 S CA -0.736 57.479 58.200 0.025 0.000 1.002 347 S CB 0.943 64.160 63.200 0.028 0.000 0.998 347 S HN 0.660 nan 8.310 nan 0.000 0.542 348 L N 1.401 122.621 121.223 -0.006 0.000 2.005 348 L HA 0.027 4.367 4.340 0.000 0.000 0.207 348 L C 2.631 179.529 176.870 0.047 0.000 1.072 348 L CA 1.919 56.761 54.840 0.002 0.000 0.744 348 L CB -1.267 40.750 42.059 -0.070 0.000 0.895 348 L HN 1.037 nan 8.230 nan 0.000 0.433 349 G N -0.917 107.897 108.800 0.023 0.000 2.440 349 G HA2 -0.242 3.719 3.960 0.000 0.000 0.218 349 G HA3 -0.242 3.719 3.960 0.000 0.000 0.218 349 G C 1.481 176.420 174.900 0.064 0.000 1.154 349 G CA 0.724 45.845 45.100 0.035 0.000 0.767 349 G HN 0.540 nan 8.290 nan 0.000 0.552 350 G N 0.921 109.752 108.800 0.052 0.000 2.491 350 G HA2 -0.362 3.598 3.960 0.000 0.000 0.218 350 G HA3 -0.362 3.598 3.960 0.000 0.000 0.218 350 G C 1.666 176.622 174.900 0.093 0.000 1.180 350 G CA 1.339 46.473 45.100 0.057 0.000 0.774 350 G HN 0.553 nan 8.290 nan 0.000 0.562 351 N N 0.091 118.865 118.700 0.124 0.000 2.069 351 N HA -0.070 4.670 4.740 0.000 0.000 0.191 351 N C 2.240 177.868 175.510 0.196 0.000 1.031 351 N CA 1.361 54.509 53.050 0.163 0.000 0.852 351 N CB -0.188 38.418 38.487 0.199 0.000 1.018 351 N HN 0.441 nan 8.380 nan 0.000 0.423 352 I N 0.219 120.930 120.570 0.236 0.000 2.113 352 I HA -0.226 3.944 4.170 0.000 0.000 0.238 352 I C 1.610 177.930 176.117 0.339 0.000 1.070 352 I CA 0.758 62.259 61.300 0.335 0.000 1.332 352 I CB -0.246 37.922 38.000 0.280 0.000 1.044 352 I HN 0.224 nan 8.210 nan 0.000 0.402 353 I N 0.397 121.097 120.570 0.216 0.000 2.676 353 I HA -0.166 4.004 4.170 0.000 0.000 0.259 353 I C 2.542 178.719 176.117 0.100 0.000 1.194 353 I CA 1.345 62.739 61.300 0.156 0.000 1.473 353 I CB -1.666 36.380 38.000 0.077 0.000 1.096 353 I HN 0.246 nan 8.210 nan 0.000 0.443 354 T N 1.366 115.972 114.554 0.088 0.000 2.720 354 T HA -0.106 4.244 4.350 0.000 0.000 0.268 354 T C 1.368 176.082 174.700 0.023 0.000 1.037 354 T CA 1.586 63.708 62.100 0.037 0.000 1.144 354 T CB -0.295 68.599 68.868 0.042 0.000 0.864 354 T HN 0.550 nan 8.240 nan 0.000 0.444 355 A N 1.389 124.260 122.820 0.085 0.000 2.822 355 A HA -0.147 4.173 4.320 0.000 0.000 0.287 355 A C 0.937 178.459 177.584 -0.104 0.000 1.479 355 A CA 0.740 52.796 52.037 0.032 0.000 0.779 355 A CB -2.311 16.789 19.000 0.166 0.000 1.022 355 A HN 0.649 nan 8.150 nan 0.000 0.532 356 S N -0.310 115.348 115.700 -0.071 0.000 2.549 356 S HA 0.402 4.872 4.470 0.000 0.000 0.286 356 S C -0.470 174.089 174.600 -0.068 0.000 1.314 356 S CA -0.384 57.779 58.200 -0.061 0.000 1.062 356 S CB 0.589 63.780 63.200 -0.015 0.000 0.865 356 S HN 0.308 nan 8.310 nan 0.000 0.498 357 P HA -0.050 nan 4.420 nan 0.000 0.221 357 P C 0.820 178.120 177.300 0.000 0.000 1.145 357 P CA 1.070 64.174 63.100 0.007 0.000 0.795 357 P CB -0.208 31.552 31.700 0.101 0.000 0.775 358 I N -5.568 115.007 120.570 0.009 0.000 3.914 358 I HA 0.277 4.447 4.170 0.000 0.000 0.333 358 I C 0.466 176.581 176.117 -0.004 0.000 1.449 358 I CA -0.508 60.800 61.300 0.013 0.000 1.135 358 I CB -0.168 37.846 38.000 0.025 0.000 1.073 358 I HN -0.261 nan 8.210 nan 0.000 0.401 359 S N 1.916 117.604 115.700 -0.020 0.000 2.626 359 S HA -0.074 4.396 4.470 0.000 0.000 0.303 359 S C 0.977 175.577 174.600 0.000 0.000 1.256 359 S CA 0.190 58.388 58.200 -0.004 0.000 1.069 359 S CB 0.175 63.366 63.200 -0.015 0.000 0.807 359 S HN 0.422 nan 8.310 nan 0.000 0.500 360 D N 4.010 124.433 120.400 0.038 0.000 2.317 360 D HA 0.035 4.675 4.640 0.000 0.000 0.211 360 D C 1.505 177.778 176.300 -0.046 0.000 0.966 360 D CA 0.795 54.817 54.000 0.036 0.000 0.876 360 D CB 0.172 41.047 40.800 0.125 0.000 0.927 360 D HN 0.561 nan 8.370 nan 0.000 0.519 361 L N 0.180 121.351 121.223 -0.086 0.000 2.357 361 L HA 0.071 4.411 4.340 0.000 0.000 0.211 361 L C 1.947 178.523 176.870 -0.489 0.000 1.075 361 L CA 0.143 54.734 54.840 -0.414 0.000 0.830 361 L CB -0.145 41.669 42.059 -0.409 0.000 0.996 361 L HN -0.174 nan 8.230 nan 0.000 0.467 362 N N 0.704 119.347 118.700 -0.096 0.000 2.166 362 N HA -0.109 4.631 4.740 0.000 0.000 0.186 362 N C -0.846 174.714 175.510 0.083 0.000 1.019 362 N CA 1.340 54.456 53.050 0.111 0.000 0.856 362 N CB -1.225 37.296 38.487 0.056 0.000 0.993 362 N HN 0.220 nan 8.380 nan 0.000 0.426 363 P HA -0.055 nan 4.420 nan 0.000 0.217 363 P C 1.782 179.094 177.300 0.019 0.000 1.150 363 P CA 0.651 63.751 63.100 0.000 0.000 0.832 363 P CB 0.135 31.804 31.700 -0.051 0.000 0.787 364 V N -1.101 118.782 119.914 -0.052 0.000 2.307 364 V HA -0.226 3.894 4.120 0.000 0.000 0.245 364 V C 2.188 178.364 176.094 0.137 0.000 1.045 364 V CA 1.755 64.093 62.300 0.064 0.000 1.024 364 V CB -1.348 30.389 31.823 -0.144 0.000 0.651 364 V HN 0.053 nan 8.190 nan 0.000 0.449 365 F N -1.017 118.987 119.950 0.089 0.000 2.161 365 F HA -0.269 4.258 4.527 0.000 0.000 0.300 365 F C 2.499 178.350 175.800 0.086 0.000 1.089 365 F CA 1.777 59.811 58.000 0.057 0.000 1.282 365 F CB -0.259 38.773 39.000 0.053 0.000 1.010 365 F HN 0.132 nan 8.300 nan 0.000 0.485 366 M N 0.302 120.092 119.600 0.315 0.000 2.123 366 M HA -0.122 4.358 4.480 0.000 0.000 0.263 366 M C 2.437 178.857 176.300 0.199 0.000 1.069 366 M CA 1.752 57.205 55.300 0.255 0.000 1.133 366 M CB -0.206 32.565 32.600 0.285 0.000 1.356 366 M HN 0.124 nan 8.290 nan 0.000 0.415 367 A N -0.141 122.795 122.820 0.193 0.000 1.972 367 A HA -0.152 4.168 4.320 0.000 0.000 0.219 367 A C 2.120 179.868 177.584 0.272 0.000 1.169 367 A CA 2.084 54.230 52.037 0.182 0.000 0.635 367 A CB -0.848 18.203 19.000 0.085 0.000 0.810 367 A HN 0.708 nan 8.150 nan 0.000 0.446 368 S N -2.127 113.749 115.700 0.294 0.000 2.524 368 S HA 0.374 4.844 4.470 0.000 0.000 0.216 368 S C 1.365 176.017 174.600 0.088 0.000 0.987 368 S CA 0.992 59.296 58.200 0.175 0.000 0.909 368 S CB -0.338 62.851 63.200 -0.019 0.000 0.781 368 S HN 1.926 nan 8.310 nan 0.000 0.521 369 G N 1.516 110.374 108.800 0.097 0.000 2.246 369 G HA2 -0.237 3.723 3.960 0.000 0.000 0.273 369 G HA3 -0.237 3.723 3.960 0.000 0.000 0.273 369 G C 0.057 174.953 174.900 -0.006 0.000 1.055 369 G CA 0.200 45.326 45.100 0.042 0.000 0.851 369 G HN 0.571 nan 8.290 nan 0.000 0.500 370 T N 0.870 115.428 114.554 0.006 0.000 2.905 370 T HA 0.237 4.587 4.350 0.000 0.000 0.299 370 T C 0.870 175.476 174.700 -0.158 0.000 1.024 370 T CA 0.594 62.647 62.100 -0.078 0.000 1.151 370 T CB 0.567 69.375 68.868 -0.101 0.000 0.987 370 T HN 0.399 nan 8.240 nan 0.000 0.535 371 K N 3.396 123.696 120.400 -0.167 0.000 2.201 371 K HA 0.418 4.738 4.320 0.000 0.000 0.278 371 K C -0.420 176.048 176.600 -0.220 0.000 1.027 371 K CA -0.497 55.685 56.287 -0.174 0.000 0.909 371 K CB 1.059 33.485 32.500 -0.124 0.000 1.062 371 K HN 0.457 nan 8.250 nan 0.000 0.465 372 L N 2.659 123.732 121.223 -0.250 0.000 2.296 372 L HA 0.301 4.641 4.340 0.000 0.000 0.286 372 L C -0.064 176.703 176.870 -0.172 0.000 1.023 372 L CA -0.705 53.980 54.840 -0.258 0.000 0.812 372 L CB 1.676 43.497 42.059 -0.397 0.000 1.223 372 L HN 0.549 nan 8.230 nan 0.000 0.421 373 T N 4.706 119.181 114.554 -0.132 0.000 2.733 373 T HA 0.573 4.923 4.350 0.000 0.000 0.294 373 T C -0.044 174.614 174.700 -0.069 0.000 0.956 373 T CA -0.106 61.940 62.100 -0.090 0.000 0.987 373 T CB 0.546 69.368 68.868 -0.076 0.000 0.920 373 T HN 0.259 nan 8.240 nan 0.000 0.470 374 I N 3.248 123.787 120.570 -0.052 0.000 2.433 374 I HA 0.609 4.779 4.170 0.000 0.000 0.292 374 I C -0.499 175.604 176.117 -0.022 0.000 1.001 374 I CA -0.938 60.346 61.300 -0.027 0.000 1.119 374 I CB 1.983 39.981 38.000 -0.004 0.000 1.289 374 I HN 0.254 nan 8.210 nan 0.000 0.438 375 V N 4.607 124.510 119.914 -0.018 0.000 2.841 375 V HA 0.655 4.775 4.120 0.000 0.000 0.310 375 V C -0.409 175.675 176.094 -0.016 0.000 1.090 375 V CA -0.278 62.011 62.300 -0.019 0.000 0.930 375 V CB 2.450 34.260 31.823 -0.021 0.000 1.014 375 V HN 0.922 nan 8.190 nan 0.000 0.425 376 S N 4.211 119.901 115.700 -0.017 0.000 2.732 376 S HA 0.643 5.113 4.470 0.000 0.000 0.293 376 S C -0.417 174.172 174.600 -0.017 0.000 1.159 376 S CA -0.977 57.213 58.200 -0.017 0.000 0.847 376 S CB 1.623 64.812 63.200 -0.017 0.000 1.169 376 S HN 0.669 nan 8.310 nan 0.000 0.501 377 R N 0.229 120.718 120.500 -0.018 0.000 2.473 377 R HA 0.363 4.703 4.340 0.000 0.000 0.315 377 R C 1.502 177.792 176.300 -0.017 0.000 0.972 377 R CA 1.683 57.772 56.100 -0.018 0.000 1.047 377 R CB -0.823 29.465 30.300 -0.021 0.000 0.932 377 R HN 1.270 nan 8.270 nan 0.000 0.411 378 G N 2.433 111.224 108.800 -0.015 0.000 2.579 378 G HA2 -0.353 3.607 3.960 0.000 0.000 0.222 378 G HA3 -0.353 3.607 3.960 0.000 0.000 0.222 378 G C 0.174 175.066 174.900 -0.014 0.000 1.201 378 G CA 0.395 45.486 45.100 -0.014 0.000 0.710 378 G HN 0.769 nan 8.290 nan 0.000 0.516 379 T N -1.788 112.757 114.554 -0.015 0.000 2.925 379 T HA 0.731 5.081 4.350 0.000 0.000 0.285 379 T C -0.374 174.316 174.700 -0.017 0.000 1.021 379 T CA 0.242 62.333 62.100 -0.015 0.000 1.042 379 T CB 2.474 71.333 68.868 -0.014 0.000 1.037 379 T HN 1.063 nan 8.240 nan 0.000 0.481 380 R N 1.334 121.824 120.500 -0.018 0.000 2.515 380 R HA 0.530 4.870 4.340 0.000 0.000 0.278 380 R C -1.162 175.123 176.300 -0.024 0.000 1.107 380 R CA -0.759 55.328 56.100 -0.021 0.000 0.945 380 R CB 1.268 31.555 30.300 -0.022 0.000 1.219 380 R HN 1.039 nan 8.270 nan 0.000 0.434 381 R N 1.326 121.809 120.500 -0.028 0.000 2.740 381 R HA 0.581 4.921 4.340 0.000 0.000 0.273 381 R C -1.584 174.689 176.300 -0.045 0.000 0.998 381 R CA -0.960 55.121 56.100 -0.032 0.000 0.900 381 R CB 2.337 32.622 30.300 -0.025 0.000 1.223 381 R HN 0.392 nan 8.270 nan 0.000 0.466 382 T N 1.668 116.192 114.554 -0.051 0.000 2.841 382 T HA 0.477 4.827 4.350 0.000 0.000 0.285 382 T C -0.759 173.895 174.700 -0.077 0.000 0.991 382 T CA -0.681 61.376 62.100 -0.071 0.000 0.966 382 T CB 1.533 70.360 68.868 -0.068 0.000 0.962 382 T HN 0.541 nan 8.240 nan 0.000 0.438 383 V N 1.560 121.408 119.914 -0.110 0.000 2.709 383 V HA 0.792 4.912 4.120 0.000 0.000 0.308 383 V C -2.883 173.116 176.094 -0.158 0.000 1.062 383 V CA -3.047 59.184 62.300 -0.115 0.000 0.901 383 V CB 1.883 33.644 31.823 -0.103 0.000 1.003 383 V HN 0.562 nan 8.190 nan 0.000 0.425 384 P HA 0.205 nan 4.420 nan 0.000 0.271 384 P C -0.338 176.868 177.300 -0.158 0.000 1.218 384 P CA -0.341 62.688 63.100 -0.119 0.000 0.780 384 P CB 0.891 32.557 31.700 -0.057 0.000 0.901 385 M N 3.471 122.962 119.600 -0.182 0.000 2.217 385 M HA 0.098 4.578 4.480 0.000 0.000 0.352 385 M C -0.201 176.098 176.300 -0.001 0.000 1.376 385 M CA 0.701 55.889 55.300 -0.186 0.000 1.107 385 M CB -0.007 32.504 32.600 -0.148 0.000 1.723 385 M HN 0.420 nan 8.290 nan 0.000 0.461 386 D N 2.596 123.017 120.400 0.034 0.000 2.798 386 D HA 0.153 4.793 4.640 0.000 0.000 0.308 386 D C 0.822 177.225 176.300 0.172 0.000 1.187 386 D CA -0.322 53.755 54.000 0.128 0.000 1.033 386 D CB -0.016 40.842 40.800 0.097 0.000 1.445 386 D HN 0.719 nan 8.370 nan 0.000 0.550 387 H N -1.107 118.066 119.070 0.172 0.000 2.422 387 H HA -0.131 4.425 4.556 0.000 0.000 0.298 387 H C 1.342 176.785 175.328 0.193 0.000 1.098 387 H CA 2.282 58.453 56.048 0.204 0.000 1.315 387 H CB -1.210 28.642 29.762 0.150 0.000 1.382 387 H HN 0.523 nan 8.280 nan 0.000 0.523 388 T N -2.179 112.120 114.554 -0.426 0.000 2.995 388 T HA -0.140 4.210 4.350 0.000 0.000 0.269 388 T C 1.824 176.475 174.700 -0.081 0.000 1.091 388 T CA 0.518 62.469 62.100 -0.249 0.000 1.128 388 T CB -0.915 67.772 68.868 -0.302 0.000 0.891 388 T HN 0.243 nan 8.240 nan 0.000 0.492 389 F N 1.703 121.501 119.950 -0.253 0.000 2.333 389 F HA 0.284 4.811 4.527 0.000 0.000 0.300 389 F C 0.006 175.459 175.800 -0.578 0.000 1.083 389 F CA -0.511 57.220 58.000 -0.449 0.000 1.395 389 F CB -0.202 38.423 39.000 -0.624 0.000 1.056 389 F HN 0.163 nan 8.300 nan 0.000 0.529 390 F N 1.144 121.090 119.950 -0.007 0.000 2.363 390 F HA 0.325 4.852 4.527 0.000 0.000 0.366 390 F C -1.718 174.069 175.800 -0.022 0.000 1.083 390 F CA -2.058 55.907 58.000 -0.058 0.000 1.176 390 F CB 0.457 39.487 39.000 0.049 0.000 1.432 390 F HN -0.193 nan 8.300 nan 0.000 0.482 391 P HA -0.033 nan 4.420 nan 0.000 0.215 391 P C 0.077 177.431 177.300 0.090 0.000 1.157 391 P CA 0.972 64.103 63.100 0.052 0.000 0.856 391 P CB 0.337 32.032 31.700 -0.008 0.000 0.786 392 S N -3.361 112.394 115.700 0.091 0.000 2.705 392 S HA 0.356 4.826 4.470 0.000 0.000 0.280 392 S C -1.060 173.626 174.600 0.144 0.000 1.174 392 S CA -0.936 57.335 58.200 0.118 0.000 0.823 392 S CB 0.078 63.337 63.200 0.099 0.000 1.162 392 S HN -0.002 nan 8.310 nan 0.000 0.487 393 Y N 3.000 123.327 120.300 0.044 0.000 2.852 393 Y HA 0.107 4.657 4.550 0.000 0.000 0.343 393 Y C 1.341 177.268 175.900 0.044 0.000 1.280 393 Y CA 1.039 59.162 58.100 0.039 0.000 1.604 393 Y CB -0.223 38.255 38.460 0.031 0.000 1.216 393 Y HN 0.805 nan 8.280 nan 0.000 0.541 394 R N 2.267 122.504 120.500 -0.439 0.000 3.951 394 R HA -0.253 4.087 4.340 0.000 0.000 0.352 394 R C -0.408 175.806 176.300 -0.143 0.000 1.178 394 R CA 1.175 57.037 56.100 -0.396 0.000 0.949 394 R CB -1.461 28.457 30.300 -0.636 0.000 1.452 394 R HN 0.716 nan 8.270 nan 0.000 0.540 395 K N 1.333 121.701 120.400 -0.052 0.000 2.259 395 K HA 0.411 4.731 4.320 0.000 0.000 0.252 395 K C 0.005 176.560 176.600 -0.075 0.000 0.936 395 K CA -0.070 56.187 56.287 -0.050 0.000 0.810 395 K CB 1.564 34.046 32.500 -0.030 0.000 1.143 395 K HN 0.117 nan 8.250 nan 0.000 0.427 396 T N -0.114 114.291 114.554 -0.248 0.000 2.907 396 T HA 0.337 4.687 4.350 0.000 0.000 0.290 396 T C -0.250 174.068 174.700 -0.636 0.000 1.066 396 T CA -0.884 60.804 62.100 -0.687 0.000 1.012 396 T CB 0.880 69.161 68.868 -0.979 0.000 1.184 396 T HN 0.342 nan 8.240 nan 0.000 0.522 397 L N 1.339 122.000 121.223 -0.937 0.000 2.672 397 L HA 0.438 4.778 4.340 0.000 0.000 0.238 397 L C -0.764 175.985 176.870 -0.202 0.000 1.392 397 L CA 0.000 54.595 54.840 -0.410 0.000 1.238 397 L CB -1.289 40.634 42.059 -0.227 0.000 1.548 397 L HN 0.484 nan 8.230 nan 0.000 0.423 398 L N 0.192 121.302 121.223 -0.188 0.000 2.341 398 L HA 0.538 4.878 4.340 0.000 0.000 0.278 398 L C 0.874 177.710 176.870 -0.058 0.000 1.005 398 L CA -0.695 54.104 54.840 -0.068 0.000 0.818 398 L CB 1.686 43.717 42.059 -0.047 0.000 1.259 398 L HN 0.352 nan 8.230 nan 0.000 0.418 399 G N 2.551 111.332 108.800 -0.032 0.000 2.544 399 G HA2 0.207 4.167 3.960 0.000 0.000 0.242 399 G HA3 0.207 4.167 3.960 0.000 0.000 0.242 399 G C -1.429 173.454 174.900 -0.028 0.000 1.247 399 G CA -0.801 44.282 45.100 -0.029 0.000 0.840 399 G HN 0.500 nan 8.290 nan 0.000 0.578 400 P HA -0.152 nan 4.420 nan 0.000 0.218 400 P C 0.915 178.203 177.300 -0.021 0.000 1.152 400 P CA 1.436 64.523 63.100 -0.021 0.000 0.857 400 P CB 0.322 32.013 31.700 -0.016 0.000 0.787 401 E N -1.170 119.017 120.200 -0.021 0.000 2.481 401 E HA 0.080 4.430 4.350 0.000 0.000 0.198 401 E C 0.333 176.920 176.600 -0.021 0.000 1.027 401 E CA -0.098 56.289 56.400 -0.022 0.000 0.900 401 E CB 0.117 29.803 29.700 -0.023 0.000 0.993 401 E HN 0.459 nan 8.360 nan 0.000 0.482 402 E N 0.928 121.116 120.200 -0.020 0.000 2.277 402 E HA 0.401 4.751 4.350 0.000 0.000 0.274 402 E C -0.336 176.254 176.600 -0.016 0.000 1.022 402 E CA -0.581 55.809 56.400 -0.016 0.000 0.853 402 E CB 1.478 31.173 29.700 -0.009 0.000 1.086 402 E HN 0.066 nan 8.360 nan 0.000 0.397 403 I N -0.932 119.629 120.570 -0.014 0.000 2.689 403 I HA 0.370 4.540 4.170 0.000 0.000 0.299 403 I C -1.045 175.068 176.117 -0.006 0.000 1.059 403 I CA -1.339 59.953 61.300 -0.014 0.000 1.055 403 I CB 1.156 39.141 38.000 -0.024 0.000 1.243 403 I HN 0.301 nan 8.210 nan 0.000 0.425 404 L N 4.683 125.907 121.223 0.002 0.000 2.360 404 L HA 0.305 4.645 4.340 0.000 0.000 0.276 404 L C 0.290 177.148 176.870 -0.021 0.000 1.121 404 L CA 0.217 55.053 54.840 -0.006 0.000 0.845 404 L CB 1.124 43.189 42.059 0.009 0.000 1.143 404 L HN 0.890 nan 8.230 nan 0.000 0.452 405 L N 3.873 125.076 121.223 -0.033 0.000 2.269 405 L HA 0.413 4.753 4.340 0.000 0.000 0.200 405 L C 0.546 177.394 176.870 -0.037 0.000 1.069 405 L CA 1.241 56.062 54.840 -0.031 0.000 0.804 405 L CB 0.076 42.116 42.059 -0.032 0.000 0.987 405 L HN 0.855 nan 8.230 nan 0.000 0.468 406 S N -1.592 114.073 115.700 -0.057 0.000 2.615 406 S HA 0.666 5.136 4.470 0.000 0.000 0.269 406 S C -1.017 173.520 174.600 -0.106 0.000 1.161 406 S CA -0.731 57.431 58.200 -0.064 0.000 0.817 406 S CB 1.530 64.692 63.200 -0.064 0.000 1.131 406 S HN -0.051 nan 8.310 nan 0.000 0.467 407 I N 1.013 121.520 120.570 -0.106 0.000 2.500 407 I HA 0.443 4.613 4.170 0.000 0.000 0.286 407 I C -0.555 175.488 176.117 -0.122 0.000 1.063 407 I CA -0.102 61.088 61.300 -0.183 0.000 1.062 407 I CB 1.979 39.810 38.000 -0.281 0.000 1.223 407 I HN 0.860 nan 8.210 nan 0.000 0.435 408 E N 7.134 127.242 120.200 -0.154 0.000 2.081 408 E HA 0.496 4.846 4.350 0.000 0.000 0.276 408 E C -1.017 175.518 176.600 -0.109 0.000 0.950 408 E CA -0.524 55.799 56.400 -0.128 0.000 0.776 408 E CB 0.876 30.498 29.700 -0.131 0.000 1.094 408 E HN 0.510 nan 8.360 nan 0.000 0.402 409 I N 7.735 128.285 120.570 -0.035 0.000 2.325 409 I HA 0.249 4.419 4.170 0.000 0.000 0.291 409 I C -1.923 174.228 176.117 0.057 0.000 1.019 409 I CA -2.126 59.206 61.300 0.053 0.000 1.302 409 I CB 0.945 39.056 38.000 0.185 0.000 1.401 409 I HN 0.396 nan 8.210 nan 0.000 0.485 410 P HA 0.106 nan 4.420 nan 0.000 0.277 410 P C -1.076 176.043 177.300 -0.301 0.000 1.240 410 P CA -0.191 62.824 63.100 -0.141 0.000 0.798 410 P CB 0.475 32.117 31.700 -0.097 0.000 0.979 411 Y N -0.241 119.954 120.300 -0.175 0.000 2.480 411 Y HA 0.091 4.641 4.550 0.000 0.000 0.338 411 Y C 1.881 177.592 175.900 -0.314 0.000 1.220 411 Y CA 0.225 58.099 58.100 -0.376 0.000 1.430 411 Y CB 0.368 38.713 38.460 -0.192 0.000 1.311 411 Y HN 0.292 nan 8.280 nan 0.000 0.575 412 S N 2.512 118.093 115.700 -0.198 0.000 2.565 412 S HA 0.349 4.819 4.470 0.000 0.000 0.276 412 S C -0.016 174.506 174.600 -0.130 0.000 1.326 412 S CA -0.716 57.379 58.200 -0.176 0.000 1.045 412 S CB 0.336 63.414 63.200 -0.203 0.000 0.918 412 S HN 0.609 nan 8.310 nan 0.000 0.505 413 R N 1.565 121.982 120.500 -0.138 0.000 2.608 413 R HA 0.366 4.706 4.340 0.000 0.000 0.255 413 R C -0.163 176.028 176.300 -0.181 0.000 1.086 413 R CA -0.955 55.068 56.100 -0.128 0.000 1.125 413 R CB 0.321 30.560 30.300 -0.101 0.000 1.193 413 R HN 0.604 nan 8.270 nan 0.000 0.553 414 E N 1.949 122.063 120.200 -0.143 0.000 2.413 414 E HA -0.071 4.279 4.350 0.000 0.000 0.263 414 E C -0.289 176.190 176.600 -0.201 0.000 1.015 414 E CA 0.584 56.893 56.400 -0.152 0.000 0.916 414 E CB 0.140 29.790 29.700 -0.083 0.000 0.947 414 E HN 0.521 nan 8.360 nan 0.000 0.440 415 D N 0.973 121.208 120.400 -0.275 0.000 2.983 415 D HA -0.233 4.407 4.640 0.000 0.000 0.225 415 D C 0.009 176.003 176.300 -0.510 0.000 1.174 415 D CA 1.141 54.980 54.000 -0.268 0.000 0.831 415 D CB -0.946 39.883 40.800 0.048 0.000 1.104 415 D HN 0.554 nan 8.370 nan 0.000 0.421 416 E N -0.378 119.362 120.200 -0.768 0.000 2.176 416 E HA 0.534 4.884 4.350 0.000 0.000 0.267 416 E C -0.886 175.265 176.600 -0.749 0.000 0.893 416 E CA -0.550 55.505 56.400 -0.576 0.000 0.761 416 E CB 0.974 30.506 29.700 -0.280 0.000 1.133 416 E HN -0.076 nan 8.360 nan 0.000 0.409 417 F N 3.513 123.456 119.950 -0.011 0.000 2.563 417 F HA 0.592 5.119 4.527 0.000 0.000 0.316 417 F C -0.707 175.228 175.800 0.224 0.000 1.076 417 F CA -0.955 57.078 58.000 0.055 0.000 0.921 417 F CB 1.636 40.603 39.000 -0.055 0.000 1.209 417 F HN 0.393 nan 8.300 nan 0.000 0.462 418 F N 0.544 120.663 119.950 0.281 0.000 2.591 418 F HA 0.723 5.250 4.527 0.000 0.000 0.309 418 F C -0.862 175.012 175.800 0.124 0.000 1.098 418 F CA -0.275 57.824 58.000 0.166 0.000 0.937 418 F CB 1.975 40.984 39.000 0.014 0.000 1.250 418 F HN 0.401 nan 8.300 nan 0.000 0.447 419 S N 2.401 117.857 115.700 -0.407 0.000 2.564 419 S HA 0.931 5.401 4.470 0.000 0.000 0.274 419 S C -1.477 172.663 174.600 -0.767 0.000 1.124 419 S CA -0.624 57.334 58.200 -0.404 0.000 0.869 419 S CB 1.881 64.946 63.200 -0.225 0.000 1.105 419 S HN 0.889 nan 8.310 nan 0.000 0.472 420 A N 1.661 124.026 122.820 -0.758 0.000 2.449 420 A HA 0.926 5.246 4.320 0.000 0.000 0.302 420 A C -1.614 175.358 177.584 -1.020 0.000 1.048 420 A CA -0.538 51.096 52.037 -0.672 0.000 0.708 420 A CB 0.747 19.601 19.000 -0.244 0.000 1.274 420 A HN 0.598 nan 8.150 nan 0.000 0.410 421 F N 0.635 120.309 119.950 -0.460 0.000 2.629 421 F HA 0.731 5.258 4.527 0.000 0.000 0.316 421 F C 0.191 175.629 175.800 -0.603 0.000 1.081 421 F CA -0.563 56.998 58.000 -0.732 0.000 0.954 421 F CB 2.664 40.736 39.000 -1.547 0.000 1.337 421 F HN 0.659 nan 8.300 nan 0.000 0.474 422 K N 0.463 120.714 120.400 -0.249 0.000 2.542 422 K HA 0.363 4.683 4.320 0.000 0.000 0.259 422 K C -1.572 175.194 176.600 0.276 0.000 0.932 422 K CA -1.116 55.200 56.287 0.049 0.000 0.820 422 K CB 2.229 34.756 32.500 0.045 0.000 1.345 422 K HN 0.679 nan 8.250 nan 0.000 0.432 423 Q N 0.983 121.013 119.800 0.382 0.000 2.315 423 Q HA 0.093 4.433 4.340 0.000 0.000 0.289 423 Q C -0.022 176.145 176.000 0.279 0.000 1.044 423 Q CA 0.459 56.463 55.803 0.334 0.000 0.920 423 Q CB 0.837 29.709 28.738 0.224 0.000 1.214 423 Q HN 0.790 nan 8.270 nan 0.000 0.392 424 A N 3.272 126.278 122.820 0.310 0.000 2.462 424 A HA 0.244 4.564 4.320 0.000 0.000 0.261 424 A C -0.496 177.229 177.584 0.234 0.000 1.323 424 A CA 0.290 52.501 52.037 0.289 0.000 0.913 424 A CB -0.050 19.146 19.000 0.326 0.000 1.028 424 A HN 0.609 nan 8.150 nan 0.000 0.511 425 S N -0.707 115.126 115.700 0.221 0.000 2.536 425 S HA 0.748 5.218 4.470 0.000 0.000 0.271 425 S C -0.823 173.858 174.600 0.134 0.000 1.134 425 S CA -0.817 57.478 58.200 0.157 0.000 0.897 425 S CB 1.771 65.055 63.200 0.140 0.000 1.094 425 S HN 0.458 nan 8.310 nan 0.000 0.473 426 R N 0.930 121.479 120.500 0.082 0.000 2.686 426 R HA 0.594 4.934 4.340 0.000 0.000 0.283 426 R C 0.246 176.567 176.300 0.035 0.000 0.978 426 R CA -0.766 55.369 56.100 0.058 0.000 0.897 426 R CB 1.685 32.005 30.300 0.033 0.000 1.192 426 R HN 0.909 nan 8.270 nan 0.000 0.457 427 R N 1.707 122.226 120.500 0.032 0.000 2.562 427 R HA 0.195 4.536 4.340 0.000 0.000 0.191 427 R C -0.594 175.711 176.300 0.008 0.000 0.835 427 R CA 0.106 56.217 56.100 0.019 0.000 1.036 427 R CB 0.664 30.980 30.300 0.027 0.000 1.437 427 R HN 0.619 nan 8.270 nan 0.000 0.654 428 E N 0.949 121.158 120.200 0.015 0.000 2.232 428 E HA 0.148 4.498 4.350 0.000 0.000 0.264 428 E C -0.323 176.281 176.600 0.006 0.000 0.973 428 E CA -0.596 55.810 56.400 0.009 0.000 0.849 428 E CB 1.316 31.025 29.700 0.015 0.000 1.198 428 E HN 0.035 nan 8.360 nan 0.000 0.407 429 D N 1.008 121.411 120.400 0.004 0.000 2.097 429 D HA -0.151 4.489 4.640 0.000 0.000 0.195 429 D C 0.846 177.157 176.300 0.019 0.000 0.989 429 D CA 1.668 55.668 54.000 -0.001 0.000 0.827 429 D CB 0.121 40.923 40.800 0.005 0.000 0.966 429 D HN 0.540 nan 8.370 nan 0.000 0.456 430 D N -0.563 119.865 120.400 0.047 0.000 2.740 430 D HA 0.068 4.708 4.640 0.000 0.000 0.305 430 D C 0.219 176.571 176.300 0.086 0.000 1.583 430 D CA -0.294 53.747 54.000 0.070 0.000 0.790 430 D CB -0.603 40.262 40.800 0.107 0.000 1.187 430 D HN 0.361 nan 8.370 nan 0.000 0.447 431 I N -4.682 115.925 120.570 0.061 0.000 2.969 431 I HA 0.789 4.959 4.170 0.000 0.000 0.307 431 I C 0.291 176.436 176.117 0.045 0.000 1.149 431 I CA -0.844 60.489 61.300 0.055 0.000 1.008 431 I CB 2.345 40.367 38.000 0.037 0.000 1.232 431 I HN -0.085 nan 8.210 nan 0.000 0.435 432 A N 1.884 124.730 122.820 0.043 0.000 2.925 432 A HA -0.191 4.129 4.320 0.000 0.000 0.265 432 A C 0.193 177.814 177.584 0.061 0.000 1.419 432 A CA 1.146 53.209 52.037 0.043 0.000 0.807 432 A CB -1.684 17.340 19.000 0.041 0.000 1.043 432 A HN 0.809 nan 8.150 nan 0.000 0.600 433 K N 0.892 121.330 120.400 0.064 0.000 2.367 433 K HA 0.534 4.854 4.320 0.000 0.000 0.263 433 K C -0.391 176.265 176.600 0.092 0.000 1.000 433 K CA -0.393 55.945 56.287 0.085 0.000 0.891 433 K CB 1.265 33.812 32.500 0.079 0.000 1.117 433 K HN 0.295 nan 8.250 nan 0.000 0.443 434 V N 3.625 123.596 119.914 0.095 0.000 2.521 434 V HA 0.159 4.279 4.120 0.000 0.000 0.286 434 V C 0.545 176.817 176.094 0.297 0.000 1.034 434 V CA 0.028 62.424 62.300 0.161 0.000 1.045 434 V CB 1.018 32.872 31.823 0.052 0.000 0.974 434 V HN 0.835 nan 8.190 nan 0.000 0.480 435 T N 4.700 119.416 114.554 0.271 0.000 2.933 435 T HA 0.638 4.989 4.350 0.000 0.000 0.305 435 T C -0.801 173.978 174.700 0.132 0.000 1.092 435 T CA -0.361 61.849 62.100 0.183 0.000 1.008 435 T CB 1.146 70.062 68.868 0.081 0.000 1.102 435 T HN 1.121 nan 8.240 nan 0.000 0.469 436 C N 1.736 121.029 119.300 -0.011 0.000 2.994 436 C HA 1.038 5.498 4.460 0.000 0.000 0.305 436 C C 0.225 175.050 174.990 -0.275 0.000 1.251 436 C CA -0.487 58.413 59.018 -0.197 0.000 1.478 436 C CB 0.883 28.440 27.740 -0.305 0.000 1.922 436 C HN 1.186 nan 8.230 nan 0.000 0.472 437 G N 2.030 110.627 108.800 -0.339 0.000 2.513 437 G HA2 0.737 4.697 3.960 0.000 0.000 0.317 437 G HA3 0.737 4.697 3.960 0.000 0.000 0.317 437 G C -1.202 173.317 174.900 -0.636 0.000 1.277 437 G CA -0.697 44.155 45.100 -0.413 0.000 0.955 437 G HN 0.877 nan 8.290 nan 0.000 0.484 438 M N 1.765 120.705 119.600 -1.100 0.000 2.326 438 M HA 0.492 4.972 4.480 0.000 0.000 0.292 438 M C -0.570 174.979 176.300 -1.252 0.000 1.081 438 M CA -0.699 53.911 55.300 -1.151 0.000 0.919 438 M CB 3.352 35.020 32.600 -1.553 0.000 1.634 438 M HN 0.534 nan 8.290 nan 0.000 0.451 439 R N 2.164 122.344 120.500 -0.532 0.000 2.574 439 R HA 0.817 5.157 4.340 0.000 0.000 0.288 439 R C -2.276 174.123 176.300 0.166 0.000 1.004 439 R CA -0.588 55.474 56.100 -0.063 0.000 0.895 439 R CB 2.595 32.969 30.300 0.124 0.000 1.191 439 R HN 0.625 nan 8.270 nan 0.000 0.444 440 V N 5.619 125.656 119.914 0.204 0.000 2.735 440 V HA 0.627 4.747 4.120 0.000 0.000 0.310 440 V C -1.692 174.229 176.094 -0.289 0.000 1.061 440 V CA -0.884 61.369 62.300 -0.080 0.000 0.913 440 V CB 1.947 33.558 31.823 -0.354 0.000 1.005 440 V HN 0.715 nan 8.190 nan 0.000 0.428 441 L N 6.722 127.737 121.223 -0.346 0.000 2.376 441 L HA 0.684 5.024 4.340 0.000 0.000 0.275 441 L C -1.192 175.473 176.870 -0.343 0.000 0.987 441 L CA 0.058 54.718 54.840 -0.301 0.000 0.828 441 L CB 1.441 43.422 42.059 -0.130 0.000 1.249 441 L HN 0.581 nan 8.230 nan 0.000 0.409 442 F N 2.675 122.606 119.950 -0.032 0.000 2.399 442 F HA 0.480 5.007 4.527 0.000 0.000 0.328 442 F C 0.713 176.498 175.800 -0.026 0.000 1.084 442 F CA -0.758 57.231 58.000 -0.018 0.000 1.053 442 F CB 0.956 39.957 39.000 0.002 0.000 1.209 442 F HN 0.395 nan 8.300 nan 0.000 0.502 443 Q N 1.986 121.903 119.800 0.195 0.000 2.349 443 Q HA 0.086 4.426 4.340 0.000 0.000 0.287 443 Q C -2.302 173.756 176.000 0.097 0.000 1.044 443 Q CA -1.535 54.327 55.803 0.099 0.000 0.918 443 Q CB -0.046 28.730 28.738 0.063 0.000 1.242 443 Q HN 0.192 nan 8.270 nan 0.000 0.405 444 P HA -0.084 nan 4.420 nan 0.000 0.256 444 P C 0.487 177.814 177.300 0.046 0.000 1.173 444 P CA 1.246 64.373 63.100 0.044 0.000 0.768 444 P CB 0.007 31.722 31.700 0.026 0.000 0.758 445 G N 2.300 111.127 108.800 0.044 0.000 2.203 445 G HA2 -0.235 3.725 3.960 0.000 0.000 0.263 445 G HA3 -0.235 3.725 3.960 0.000 0.000 0.263 445 G C 0.334 175.246 174.900 0.020 0.000 1.012 445 G CA 0.505 45.623 45.100 0.030 0.000 0.749 445 G HN 0.799 nan 8.290 nan 0.000 0.512 446 S N -1.824 113.890 115.700 0.023 0.000 2.806 446 S HA 0.805 5.275 4.470 0.000 0.000 0.315 446 S C 0.731 175.232 174.600 -0.165 0.000 1.127 446 S CA -0.483 57.724 58.200 0.012 0.000 0.918 446 S CB 1.604 64.859 63.200 0.091 0.000 1.240 446 S HN 0.199 nan 8.310 nan 0.000 0.552 447 M N 0.668 120.193 119.600 -0.126 0.000 2.560 447 M HA 0.294 4.774 4.480 0.000 0.000 0.297 447 M C 0.245 176.502 176.300 -0.072 0.000 1.201 447 M CA 0.002 55.050 55.300 -0.419 0.000 0.973 447 M CB 0.290 32.840 32.600 -0.085 0.000 1.401 447 M HN 0.694 nan 8.290 nan 0.000 0.497 448 Q N 1.795 121.572 119.800 -0.037 0.000 2.331 448 Q HA 0.330 4.670 4.340 0.000 0.000 0.257 448 Q C -0.773 175.349 176.000 0.204 0.000 0.957 448 Q CA -0.419 55.231 55.803 -0.254 0.000 0.923 448 Q CB 1.473 29.838 28.738 -0.622 0.000 1.212 448 Q HN 0.097 nan 8.270 nan 0.000 0.443 449 V N 5.472 125.536 119.914 0.250 0.000 2.493 449 V HA -0.082 4.038 4.120 0.000 0.000 0.292 449 V C 1.096 177.237 176.094 0.078 0.000 1.016 449 V CA 0.828 63.257 62.300 0.215 0.000 1.097 449 V CB 0.846 32.824 31.823 0.259 0.000 0.947 449 V HN 0.868 nan 8.190 nan 0.000 0.479 450 K N 3.539 123.957 120.400 0.029 0.000 2.262 450 K HA 0.237 4.557 4.320 0.000 0.000 0.200 450 K C 0.442 177.048 176.600 0.010 0.000 1.058 450 K CA 0.386 56.683 56.287 0.016 0.000 0.974 450 K CB 0.568 33.076 32.500 0.013 0.000 0.910 450 K HN 0.802 nan 8.250 nan 0.000 0.484 451 E N 0.473 120.664 120.200 -0.015 0.000 2.340 451 E HA 0.364 4.714 4.350 0.000 0.000 0.273 451 E C -1.903 174.710 176.600 0.022 0.000 0.891 451 E CA -0.831 55.575 56.400 0.009 0.000 0.757 451 E CB 2.443 32.145 29.700 0.003 0.000 1.231 451 E HN -0.043 nan 8.360 nan 0.000 0.439 452 L N 1.635 122.903 121.223 0.074 0.000 2.505 452 L HA 0.723 5.063 4.340 0.000 0.000 0.266 452 L C -1.922 175.016 176.870 0.112 0.000 0.954 452 L CA -0.300 54.623 54.840 0.138 0.000 0.852 452 L CB 1.924 44.117 42.059 0.225 0.000 1.282 452 L HN 0.651 nan 8.230 nan 0.000 0.403 453 A N 5.892 128.770 122.820 0.097 0.000 2.375 453 A HA 0.841 5.161 4.320 0.000 0.000 0.295 453 A C -1.756 175.819 177.584 -0.015 0.000 1.066 453 A CA -0.375 51.694 52.037 0.053 0.000 0.722 453 A CB 1.075 20.109 19.000 0.057 0.000 1.206 453 A HN 0.619 nan 8.150 nan 0.000 0.435 454 L N 2.233 123.455 121.223 -0.002 0.000 2.372 454 L HA 0.456 4.796 4.340 0.000 0.000 0.273 454 L C -1.025 175.793 176.870 -0.087 0.000 0.989 454 L CA -0.427 54.359 54.840 -0.090 0.000 0.841 454 L CB 1.627 43.724 42.059 0.064 0.000 1.225 454 L HN 0.695 nan 8.230 nan 0.000 0.414 455 C N 2.269 121.432 119.300 -0.229 0.000 2.417 455 C HA 0.684 5.144 4.460 0.000 0.000 0.324 455 C C -0.502 174.333 174.990 -0.259 0.000 1.240 455 C CA -0.922 58.038 59.018 -0.097 0.000 1.632 455 C CB 0.844 28.586 27.740 0.004 0.000 2.241 455 C HN 0.527 nan 8.230 nan 0.000 0.499 456 Y N 0.610 120.938 120.300 0.047 0.000 2.425 456 Y HA 0.624 5.174 4.550 0.000 0.000 0.344 456 Y C 0.718 176.635 175.900 0.028 0.000 0.969 456 Y CA -0.115 58.015 58.100 0.050 0.000 1.052 456 Y CB 1.772 40.263 38.460 0.052 0.000 1.215 456 Y HN 0.865 nan 8.280 nan 0.000 0.451 457 G N -0.179 108.724 108.800 0.172 0.000 2.491 457 G HA2 0.459 4.419 3.960 0.000 0.000 0.327 457 G HA3 0.459 4.419 3.960 0.000 0.000 0.327 457 G C 0.596 175.570 174.900 0.123 0.000 1.189 457 G CA -0.484 44.676 45.100 0.100 0.000 0.956 457 G HN 1.271 nan 8.290 nan 0.000 0.491 458 G N -0.565 108.280 108.800 0.075 0.000 2.143 458 G HA2 -0.217 3.743 3.960 0.000 0.000 0.248 458 G HA3 -0.217 3.743 3.960 0.000 0.000 0.248 458 G C 0.849 175.769 174.900 0.034 0.000 0.991 458 G CA 0.848 45.984 45.100 0.060 0.000 0.689 458 G HN 0.490 nan 8.290 nan 0.000 0.522 459 M N -0.827 118.793 119.600 0.033 0.000 2.279 459 M HA 0.632 5.112 4.480 0.000 0.000 0.306 459 M C 0.891 177.191 176.300 0.000 0.000 0.965 459 M CA 0.758 56.052 55.300 -0.010 0.000 1.038 459 M CB 0.308 32.878 32.600 -0.050 0.000 1.636 459 M HN 1.105 nan 8.290 nan 0.000 0.574 460 A N 0.439 123.275 122.820 0.027 0.000 2.506 460 A HA 0.477 4.797 4.320 0.000 0.000 0.305 460 A C -0.426 177.192 177.584 0.057 0.000 1.166 460 A CA -0.182 51.876 52.037 0.034 0.000 0.638 460 A CB 0.083 19.110 19.000 0.045 0.000 1.336 460 A HN 0.282 nan 8.150 nan 0.000 0.493 461 D N -0.037 120.409 120.400 0.077 0.000 2.336 461 D HA 0.073 4.713 4.640 0.000 0.000 0.229 461 D C 0.411 176.830 176.300 0.199 0.000 1.061 461 D CA 0.342 54.432 54.000 0.150 0.000 0.875 461 D CB 0.022 40.895 40.800 0.121 0.000 0.904 461 D HN 0.666 nan 8.370 nan 0.000 0.525 462 R N -1.707 118.854 120.500 0.102 0.000 2.733 462 R HA 0.324 4.664 4.340 0.000 0.000 0.272 462 R C -1.229 175.062 176.300 -0.016 0.000 1.029 462 R CA -0.750 55.369 56.100 0.032 0.000 0.888 462 R CB -0.115 30.238 30.300 0.087 0.000 1.251 462 R HN -0.251 nan 8.270 nan 0.000 0.464 463 T N 2.689 117.146 114.554 -0.161 0.000 2.902 463 T HA 0.327 4.677 4.350 0.000 0.000 0.301 463 T C 0.543 175.289 174.700 0.076 0.000 1.012 463 T CA -0.000 62.040 62.100 -0.099 0.000 1.151 463 T CB -0.184 68.509 68.868 -0.291 0.000 0.946 463 T HN 0.442 nan 8.240 nan 0.000 0.542 464 I N -0.885 119.764 120.570 0.132 0.000 2.934 464 I HA 0.823 4.993 4.170 0.000 0.000 0.306 464 I C -0.388 175.844 176.117 0.193 0.000 1.110 464 I CA -1.025 60.379 61.300 0.174 0.000 1.019 464 I CB 2.477 40.558 38.000 0.135 0.000 1.227 464 I HN 0.455 nan 8.210 nan 0.000 0.434 465 S N 2.417 118.221 115.700 0.173 0.000 2.472 465 S HA 0.735 5.205 4.470 0.000 0.000 0.303 465 S C 0.051 174.709 174.600 0.097 0.000 1.099 465 S CA -0.482 57.801 58.200 0.139 0.000 1.077 465 S CB 1.561 64.830 63.200 0.116 0.000 1.031 465 S HN 0.910 nan 8.310 nan 0.000 0.487 466 A N 5.745 128.640 122.820 0.125 0.000 3.077 466 A HA 0.342 4.662 4.320 0.000 0.000 0.255 466 A C 1.107 178.705 177.584 0.023 0.000 1.728 466 A CA -0.240 51.843 52.037 0.077 0.000 1.383 466 A CB -0.881 18.192 19.000 0.121 0.000 1.097 466 A HN 0.932 nan 8.150 nan 0.000 0.634 467 L N 0.257 121.467 121.223 -0.021 0.000 2.093 467 L HA -0.179 4.161 4.340 0.000 0.000 0.208 467 L C 2.691 179.540 176.870 -0.034 0.000 1.085 467 L CA 1.851 56.660 54.840 -0.051 0.000 0.755 467 L CB -0.188 41.779 42.059 -0.154 0.000 0.904 467 L HN 0.780 nan 8.230 nan 0.000 0.435 468 K N -0.332 120.047 120.400 -0.034 0.000 2.032 468 K HA -0.192 4.128 4.320 0.000 0.000 0.209 468 K C 1.889 178.476 176.600 -0.022 0.000 1.048 468 K CA 2.092 58.363 56.287 -0.026 0.000 0.927 468 K CB -0.238 32.245 32.500 -0.027 0.000 0.712 468 K HN 0.165 nan 8.250 nan 0.000 0.441 469 T N 0.579 115.116 114.554 -0.027 0.000 2.737 469 T HA -0.132 4.218 4.350 0.000 0.000 0.265 469 T C 1.985 176.671 174.700 -0.024 0.000 1.038 469 T CA 2.044 64.120 62.100 -0.040 0.000 1.144 469 T CB -0.538 68.291 68.868 -0.065 0.000 0.866 469 T HN 0.638 nan 8.240 nan 0.000 0.434 470 T N 0.209 114.764 114.554 0.002 0.000 2.904 470 T HA -0.063 4.287 4.350 0.000 0.000 0.267 470 T C 2.005 176.729 174.700 0.041 0.000 1.059 470 T CA 0.986 63.108 62.100 0.037 0.000 1.137 470 T CB -0.359 68.546 68.868 0.063 0.000 0.879 470 T HN 0.144 nan 8.240 nan 0.000 0.467 471 Q N 1.470 121.283 119.800 0.022 0.000 2.152 471 Q HA -0.031 4.309 4.340 0.000 0.000 0.206 471 Q C 2.240 178.255 176.000 0.026 0.000 0.985 471 Q CA 1.603 57.420 55.803 0.022 0.000 0.863 471 Q CB -0.359 28.384 28.738 0.009 0.000 0.904 471 Q HN 0.567 nan 8.270 nan 0.000 0.422 472 K N -0.886 119.524 120.400 0.018 0.000 2.288 472 K HA -0.086 4.234 4.320 0.000 0.000 0.201 472 K C 1.395 178.016 176.600 0.034 0.000 1.048 472 K CA 0.791 57.088 56.287 0.018 0.000 0.956 472 K CB 0.309 32.809 32.500 -0.000 0.000 0.746 472 K HN 0.198 nan 8.250 nan 0.000 0.461 473 Q N 0.226 120.056 119.800 0.050 0.000 2.392 473 Q HA 0.116 4.456 4.340 0.000 0.000 0.203 473 Q C 0.245 176.305 176.000 0.100 0.000 0.917 473 Q CA 0.210 56.065 55.803 0.085 0.000 0.939 473 Q CB 0.135 28.945 28.738 0.120 0.000 1.063 473 Q HN 0.283 nan 8.270 nan 0.000 0.516 474 L N 1.881 123.148 121.223 0.074 0.000 2.490 474 L HA -0.036 4.304 4.340 0.000 0.000 0.274 474 L C 0.924 177.819 176.870 0.042 0.000 1.201 474 L CA 0.463 55.339 54.840 0.060 0.000 0.869 474 L CB -0.006 42.080 42.059 0.046 0.000 1.123 474 L HN 0.305 nan 8.230 nan 0.000 0.484 475 S N 0.260 115.971 115.700 0.018 0.000 3.445 475 S HA -0.220 4.250 4.470 0.000 0.000 0.319 475 S C -0.016 174.540 174.600 -0.074 0.000 1.209 475 S CA 1.137 59.313 58.200 -0.039 0.000 0.934 475 S CB -1.558 61.635 63.200 -0.012 0.000 0.999 475 S HN 0.719 nan 8.310 nan 0.000 0.582 476 K N 0.306 120.701 120.400 -0.009 0.000 2.106 476 K HA 0.842 5.162 4.320 0.000 0.000 0.246 476 K C 0.073 176.680 176.600 0.011 0.000 0.987 476 K CA -0.638 55.682 56.287 0.055 0.000 0.904 476 K CB 0.358 32.943 32.500 0.142 0.000 1.071 476 K HN 0.201 nan 8.250 nan 0.000 0.453 477 F N 0.143 120.227 119.950 0.224 0.000 2.408 477 F HA 0.271 4.798 4.527 0.000 0.000 0.325 477 F C 0.280 176.298 175.800 0.363 0.000 1.082 477 F CA -0.407 57.755 58.000 0.269 0.000 1.032 477 F CB 0.758 39.856 39.000 0.164 0.000 1.259 477 F HN 0.348 nan 8.300 nan 0.000 0.503 478 W N 5.323 126.836 121.300 0.356 0.000 2.247 478 W HA 0.172 4.832 4.660 0.000 0.000 0.394 478 W C -0.993 175.707 176.519 0.302 0.000 0.939 478 W CA -0.296 57.245 57.345 0.326 0.000 1.548 478 W CB -0.095 29.481 29.460 0.193 0.000 1.610 478 W HN 0.717 nan 8.180 nan 0.000 0.336 479 N N 0.312 119.180 118.700 0.281 0.000 3.157 479 N HA 0.114 4.854 4.740 0.000 0.000 0.291 479 N C 0.493 176.100 175.510 0.162 0.000 1.515 479 N CA -0.581 52.622 53.050 0.256 0.000 0.807 479 N CB 0.337 38.933 38.487 0.181 0.000 1.672 479 N HN 0.007 nan 8.380 nan 0.000 0.592 480 E N 0.093 120.365 120.200 0.121 0.000 2.171 480 E HA -0.244 4.106 4.350 0.000 0.000 0.197 480 E C 1.357 177.919 176.600 -0.063 0.000 0.997 480 E CA 1.704 58.096 56.400 -0.013 0.000 0.810 480 E CB -0.006 29.710 29.700 0.028 0.000 0.738 480 E HN 0.567 nan 8.360 nan 0.000 0.467 481 K N 0.196 120.591 120.400 -0.008 0.000 2.026 481 K HA -0.095 4.225 4.320 0.000 0.000 0.208 481 K C 2.141 178.720 176.600 -0.035 0.000 1.048 481 K CA 1.458 57.738 56.287 -0.011 0.000 0.929 481 K CB -0.662 31.855 32.500 0.030 0.000 0.713 481 K HN 0.315 nan 8.250 nan 0.000 0.439 482 L N 0.221 121.430 121.223 -0.023 0.000 1.994 482 L HA -0.125 4.215 4.340 0.000 0.000 0.208 482 L C 2.183 178.969 176.870 -0.139 0.000 1.071 482 L CA 1.414 56.222 54.840 -0.053 0.000 0.745 482 L CB -0.551 41.490 42.059 -0.030 0.000 0.892 482 L HN 0.336 nan 8.230 nan 0.000 0.431 483 L N -0.275 120.791 121.223 -0.261 0.000 1.978 483 L HA -0.307 4.033 4.340 0.000 0.000 0.218 483 L C 2.560 179.323 176.870 -0.178 0.000 1.075 483 L CA 1.972 56.632 54.840 -0.300 0.000 0.767 483 L CB -0.869 40.750 42.059 -0.733 0.000 0.890 483 L HN 0.385 nan 8.230 nan 0.000 0.434 484 Q N -0.558 119.143 119.800 -0.166 0.000 2.167 484 Q HA -0.172 4.168 4.340 0.000 0.000 0.202 484 Q C 1.999 177.928 176.000 -0.118 0.000 0.970 484 Q CA 1.561 57.286 55.803 -0.130 0.000 0.855 484 Q CB -0.439 28.236 28.738 -0.106 0.000 0.911 484 Q HN 0.625 nan 8.270 nan 0.000 0.438 485 D N -0.307 120.027 120.400 -0.110 0.000 2.117 485 D HA -0.095 4.545 4.640 0.000 0.000 0.198 485 D C 2.041 178.253 176.300 -0.147 0.000 0.982 485 D CA 0.681 54.621 54.000 -0.100 0.000 0.828 485 D CB -0.033 40.728 40.800 -0.065 0.000 0.967 485 D HN 0.022 nan 8.370 nan 0.000 0.464 486 V N 0.463 120.241 119.914 -0.226 0.000 2.358 486 V HA -0.245 3.875 4.120 0.000 0.000 0.246 486 V C 2.661 178.561 176.094 -0.323 0.000 1.047 486 V CA 1.192 63.265 62.300 -0.378 0.000 1.035 486 V CB -0.416 30.899 31.823 -0.845 0.000 0.658 486 V HN 0.289 nan 8.190 nan 0.000 0.452 487 C N 0.186 119.337 119.300 -0.249 0.000 2.413 487 C HA -0.119 4.341 4.460 0.000 0.000 0.276 487 C C 3.094 178.002 174.990 -0.137 0.000 1.248 487 C CA 0.843 59.764 59.018 -0.161 0.000 1.742 487 C CB -1.341 26.331 27.740 -0.113 0.000 2.017 487 C HN 0.638 nan 8.230 nan 0.000 0.481 488 A N 0.774 123.519 122.820 -0.125 0.000 1.877 488 A HA 0.030 4.350 4.320 0.000 0.000 0.216 488 A C 2.413 179.937 177.584 -0.100 0.000 1.186 488 A CA 2.198 54.175 52.037 -0.101 0.000 0.620 488 A CB -1.314 17.636 19.000 -0.085 0.000 0.822 488 A HN 0.550 nan 8.150 nan 0.000 0.443 489 G N -0.181 108.551 108.800 -0.113 0.000 2.421 489 G HA2 -0.175 3.785 3.960 0.000 0.000 0.216 489 G HA3 -0.175 3.785 3.960 0.000 0.000 0.216 489 G C 1.567 176.402 174.900 -0.108 0.000 1.171 489 G CA 1.074 46.113 45.100 -0.102 0.000 0.775 489 G HN 0.433 nan 8.290 nan 0.000 0.543 490 L N 0.729 121.870 121.223 -0.137 0.000 2.046 490 L HA -0.057 4.283 4.340 0.000 0.000 0.208 490 L C 3.416 180.200 176.870 -0.144 0.000 1.077 490 L CA 0.960 55.713 54.840 -0.145 0.000 0.747 490 L CB -0.460 41.503 42.059 -0.161 0.000 0.896 490 L HN 0.304 nan 8.230 nan 0.000 0.432 491 A N -0.557 122.187 122.820 -0.127 0.000 1.978 491 A HA -0.256 4.064 4.320 0.000 0.000 0.220 491 A C 2.310 179.837 177.584 -0.096 0.000 1.170 491 A CA 2.041 54.010 52.037 -0.112 0.000 0.636 491 A CB -0.374 18.568 19.000 -0.097 0.000 0.810 491 A HN 0.508 nan 8.150 nan 0.000 0.448 492 E N -0.953 119.195 120.200 -0.086 0.000 2.099 492 E HA -0.103 4.247 4.350 0.000 0.000 0.191 492 E C 2.039 178.599 176.600 -0.066 0.000 0.962 492 E CA 0.696 57.055 56.400 -0.068 0.000 0.826 492 E CB -0.106 29.560 29.700 -0.058 0.000 0.788 492 E HN 0.716 nan 8.360 nan 0.000 0.461 493 E N 0.412 120.569 120.200 -0.071 0.000 2.110 493 E HA -0.135 4.215 4.350 0.000 0.000 0.193 493 E C 1.544 178.103 176.600 -0.068 0.000 0.988 493 E CA 0.894 57.258 56.400 -0.060 0.000 0.804 493 E CB 0.115 29.783 29.700 -0.055 0.000 0.745 493 E HN 0.254 nan 8.360 nan 0.000 0.458 494 L N 1.594 122.755 121.223 -0.104 0.000 2.741 494 L HA 0.200 4.540 4.340 0.000 0.000 0.237 494 L C 0.371 177.173 176.870 -0.114 0.000 1.178 494 L CA -0.488 54.276 54.840 -0.127 0.000 0.973 494 L CB 0.214 42.135 42.059 -0.231 0.000 1.255 494 L HN 0.018 nan 8.230 nan 0.000 0.498 495 S N 1.152 116.800 115.700 -0.088 0.000 2.546 495 S HA 0.331 4.801 4.470 0.000 0.000 0.290 495 S C -0.208 174.355 174.600 -0.061 0.000 1.290 495 S CA -0.292 57.863 58.200 -0.075 0.000 1.069 495 S CB 0.633 63.797 63.200 -0.060 0.000 0.846 495 S HN 0.205 nan 8.310 nan 0.000 0.495 496 L N 3.287 124.474 121.223 -0.060 0.000 2.295 496 L HA 0.413 4.753 4.340 0.000 0.000 0.285 496 L C 0.807 177.656 176.870 -0.035 0.000 1.035 496 L CA -0.734 54.079 54.840 -0.046 0.000 0.806 496 L CB 1.636 43.666 42.059 -0.048 0.000 1.214 496 L HN 0.938 nan 8.230 nan 0.000 0.426 497 S N 1.983 117.666 115.700 -0.028 0.000 2.572 497 S HA 0.186 4.656 4.470 0.000 0.000 0.279 497 S C -1.867 172.720 174.600 -0.021 0.000 1.341 497 S CA -0.971 57.215 58.200 -0.023 0.000 1.043 497 S CB 0.726 63.914 63.200 -0.020 0.000 0.887 497 S HN 0.453 nan 8.310 nan 0.000 0.516 498 P HA -0.057 nan 4.420 nan 0.000 0.225 498 P C 0.572 177.864 177.300 -0.013 0.000 1.148 498 P CA 1.113 64.204 63.100 -0.015 0.000 0.779 498 P CB -0.122 31.569 31.700 -0.014 0.000 0.780 499 D N -1.513 118.878 120.400 -0.014 0.000 2.427 499 D HA 0.150 4.790 4.640 0.000 0.000 0.224 499 D C 0.190 176.480 176.300 -0.016 0.000 1.157 499 D CA -0.447 53.545 54.000 -0.014 0.000 0.828 499 D CB -0.074 40.717 40.800 -0.014 0.000 0.974 499 D HN -0.045 nan 8.370 nan 0.000 0.498 500 A N 1.869 124.679 122.820 -0.016 0.000 2.511 500 A HA 0.330 4.650 4.320 0.000 0.000 0.242 500 A C -2.199 175.375 177.584 -0.016 0.000 1.069 500 A CA -0.813 51.214 52.037 -0.018 0.000 0.763 500 A CB -0.193 18.796 19.000 -0.019 0.000 1.001 500 A HN 0.073 nan 8.150 nan 0.000 0.498 501 P HA 0.312 nan 4.420 nan 0.000 0.264 501 P C 1.056 178.352 177.300 -0.007 0.000 1.193 501 P CA 1.587 64.674 63.100 -0.021 0.000 0.763 501 P CB 0.746 32.424 31.700 -0.038 0.000 0.810 502 G N 1.805 110.604 108.800 -0.001 0.000 2.232 502 G HA2 -0.010 3.950 3.960 0.000 0.000 0.226 502 G HA3 -0.010 3.950 3.960 0.000 0.000 0.226 502 G C 0.689 175.601 174.900 0.021 0.000 0.996 502 G CA 0.151 45.258 45.100 0.013 0.000 0.626 502 G HN 0.982 nan 8.290 nan 0.000 0.509 503 G N 0.159 108.968 108.800 0.014 0.000 2.564 503 G HA2 -0.039 3.921 3.960 0.000 0.000 0.273 503 G HA3 -0.039 3.921 3.960 0.000 0.000 0.273 503 G C 0.816 175.740 174.900 0.040 0.000 1.242 503 G CA 1.090 46.202 45.100 0.019 0.000 0.951 503 G HN 1.804 nan 8.290 nan 0.000 0.564 504 M N -0.848 118.785 119.600 0.054 0.000 2.253 504 M HA -0.207 4.273 4.480 0.000 0.000 0.199 504 M C 1.427 177.786 176.300 0.097 0.000 0.342 504 M CA 0.627 55.990 55.300 0.106 0.000 0.417 504 M CB -1.445 31.275 32.600 0.199 0.000 1.338 504 M HN 0.512 nan 8.290 nan 0.000 0.920 505 I N 0.040 120.636 120.570 0.044 0.000 2.208 505 I HA -0.247 3.923 4.170 0.000 0.000 0.245 505 I C 2.327 178.449 176.117 0.008 0.000 1.097 505 I CA 2.319 63.626 61.300 0.012 0.000 1.363 505 I CB -0.936 37.062 38.000 -0.004 0.000 1.051 505 I HN 0.566 nan 8.210 nan 0.000 0.413 506 E N 0.423 120.642 120.200 0.033 0.000 2.047 506 E HA -0.253 4.097 4.350 0.000 0.000 0.191 506 E C 2.311 178.951 176.600 0.068 0.000 0.987 506 E CA 0.995 57.413 56.400 0.031 0.000 0.799 506 E CB -0.183 29.538 29.700 0.034 0.000 0.752 506 E HN 0.292 nan 8.360 nan 0.000 0.449 507 F N 1.957 121.872 119.950 -0.059 0.000 2.102 507 F HA -0.138 4.389 4.527 0.000 0.000 0.298 507 F C 2.217 177.959 175.800 -0.097 0.000 1.105 507 F CA 1.608 59.568 58.000 -0.067 0.000 1.239 507 F CB -0.254 38.719 39.000 -0.045 0.000 0.991 507 F HN -0.099 nan 8.300 nan 0.000 0.474 508 R N -0.039 120.341 120.500 -0.199 0.000 2.073 508 R HA -0.146 4.194 4.340 0.000 0.000 0.234 508 R C 2.439 178.560 176.300 -0.298 0.000 1.134 508 R CA 1.589 57.498 56.100 -0.318 0.000 0.952 508 R CB -0.526 29.684 30.300 -0.150 0.000 0.850 508 R HN 0.292 nan 8.270 nan 0.000 0.433 509 R N -0.136 120.247 120.500 -0.195 0.000 2.083 509 R HA -0.115 4.225 4.340 0.000 0.000 0.237 509 R C 2.277 178.451 176.300 -0.211 0.000 1.137 509 R CA 2.020 58.008 56.100 -0.187 0.000 0.951 509 R CB -0.428 29.798 30.300 -0.123 0.000 0.851 509 R HN 0.244 nan 8.270 nan 0.000 0.434 510 T N 1.538 115.976 114.554 -0.194 0.000 2.788 510 T HA -0.081 4.269 4.350 0.000 0.000 0.268 510 T C 1.850 176.373 174.700 -0.295 0.000 1.044 510 T CA 0.923 62.915 62.100 -0.180 0.000 1.139 510 T CB -0.084 68.731 68.868 -0.088 0.000 0.867 510 T HN 0.152 nan 8.240 nan 0.000 0.454 511 L N 1.277 122.200 121.223 -0.500 0.000 2.093 511 L HA -0.110 4.230 4.340 0.000 0.000 0.208 511 L C 3.095 179.534 176.870 -0.718 0.000 1.085 511 L CA 1.617 55.961 54.840 -0.826 0.000 0.755 511 L CB -1.076 40.307 42.059 -1.126 0.000 0.904 511 L HN 0.475 nan 8.230 nan 0.000 0.435 512 T N -2.077 112.236 114.554 -0.402 0.000 2.788 512 T HA -0.147 4.203 4.350 0.000 0.000 0.268 512 T C 1.796 176.507 174.700 0.018 0.000 1.044 512 T CA 0.938 62.931 62.100 -0.179 0.000 1.139 512 T CB -0.411 68.161 68.868 -0.493 0.000 0.867 512 T HN 0.245 nan 8.240 nan 0.000 0.454 513 L N 0.628 121.812 121.223 -0.065 0.000 2.131 513 L HA 0.064 4.404 4.340 0.000 0.000 0.206 513 L C 3.102 180.048 176.870 0.126 0.000 1.087 513 L CA 0.938 55.805 54.840 0.044 0.000 0.767 513 L CB -0.690 41.343 42.059 -0.043 0.000 0.917 513 L HN 0.287 nan 8.230 nan 0.000 0.441 514 S N -0.216 115.478 115.700 -0.011 0.000 2.383 514 S HA -0.043 4.427 4.470 0.000 0.000 0.227 514 S C 1.886 176.566 174.600 0.135 0.000 1.026 514 S CA 1.115 59.340 58.200 0.042 0.000 0.981 514 S CB -0.228 62.912 63.200 -0.101 0.000 0.818 514 S HN 0.287 nan 8.310 nan 0.000 0.472 515 F N 0.121 120.036 119.950 -0.058 0.000 2.134 515 F HA -0.115 4.412 4.527 0.000 0.000 0.299 515 F C 2.154 177.938 175.800 -0.027 0.000 1.097 515 F CA 0.745 58.574 58.000 -0.284 0.000 1.264 515 F CB -0.315 38.642 39.000 -0.072 0.000 1.001 515 F HN 0.205 nan 8.300 nan 0.000 0.479 516 F N 0.444 120.589 119.950 0.324 0.000 2.134 516 F HA -0.280 4.247 4.527 0.000 0.000 0.299 516 F C 2.184 178.241 175.800 0.429 0.000 1.097 516 F CA 1.213 59.447 58.000 0.390 0.000 1.264 516 F CB -0.738 38.454 39.000 0.321 0.000 1.001 516 F HN -0.064 nan 8.300 nan 0.000 0.479 517 F N 1.510 121.545 119.950 0.142 0.000 2.126 517 F HA -0.187 4.340 4.527 0.000 0.000 0.299 517 F C 2.259 178.097 175.800 0.062 0.000 1.096 517 F CA 1.843 59.879 58.000 0.060 0.000 1.255 517 F CB -0.716 38.321 39.000 0.062 0.000 0.997 517 F HN -0.101 nan 8.300 nan 0.000 0.479 518 K N -0.985 119.378 120.400 -0.063 0.000 2.057 518 K HA -0.204 4.116 4.320 0.000 0.000 0.207 518 K C 2.145 178.768 176.600 0.040 0.000 1.049 518 K CA 1.636 57.822 56.287 -0.167 0.000 0.931 518 K CB -0.720 31.578 32.500 -0.337 0.000 0.714 518 K HN 0.301 nan 8.250 nan 0.000 0.440 519 F N 1.089 121.044 119.950 0.008 0.000 2.102 519 F HA -0.279 4.248 4.527 0.000 0.000 0.298 519 F C 2.224 178.038 175.800 0.023 0.000 1.105 519 F CA 1.347 59.399 58.000 0.087 0.000 1.239 519 F CB -0.814 38.240 39.000 0.090 0.000 0.991 519 F HN 0.059 nan 8.300 nan 0.000 0.474 520 Y N 0.784 120.865 120.300 -0.364 0.000 2.081 520 Y HA -0.279 4.271 4.550 0.000 0.000 0.280 520 Y C 2.133 177.994 175.900 -0.064 0.000 1.163 520 Y CA 2.373 60.335 58.100 -0.229 0.000 1.135 520 Y CB -0.719 37.490 38.460 -0.419 0.000 0.970 520 Y HN 0.136 nan 8.280 nan 0.000 0.498 521 L N -0.989 120.084 121.223 -0.250 0.000 2.083 521 L HA -0.225 4.115 4.340 0.000 0.000 0.209 521 L C 2.353 179.063 176.870 -0.266 0.000 1.083 521 L CA 1.767 56.413 54.840 -0.324 0.000 0.752 521 L CB -1.000 40.825 42.059 -0.390 0.000 0.899 521 L HN 0.225 nan 8.230 nan 0.000 0.433 522 T N -0.471 113.959 114.554 -0.206 0.000 2.746 522 T HA -0.140 4.210 4.350 0.000 0.000 0.267 522 T C 2.035 176.538 174.700 -0.329 0.000 1.039 522 T CA 1.227 63.220 62.100 -0.178 0.000 1.142 522 T CB -0.176 68.675 68.868 -0.028 0.000 0.866 522 T HN 0.050 nan 8.240 nan 0.000 0.444 523 V N 1.453 121.082 119.914 -0.476 0.000 2.407 523 V HA -0.115 4.005 4.120 0.000 0.000 0.248 523 V C 2.456 178.148 176.094 -0.670 0.000 1.055 523 V CA 1.406 63.264 62.300 -0.738 0.000 1.049 523 V CB -0.633 30.582 31.823 -1.013 0.000 0.662 523 V HN 0.436 nan 8.190 nan 0.000 0.455 524 L N -0.387 120.568 121.223 -0.447 0.000 2.046 524 L HA -0.187 4.153 4.340 0.000 0.000 0.208 524 L C 2.643 179.331 176.870 -0.303 0.000 1.077 524 L CA 1.703 56.336 54.840 -0.345 0.000 0.747 524 L CB -0.583 41.304 42.059 -0.288 0.000 0.896 524 L HN 0.270 nan 8.230 nan 0.000 0.432 525 K N 0.602 120.837 120.400 -0.274 0.000 2.097 525 K HA -0.194 4.126 4.320 0.000 0.000 0.206 525 K C 2.061 178.517 176.600 -0.240 0.000 1.049 525 K CA 1.366 57.528 56.287 -0.208 0.000 0.933 525 K CB 0.102 32.508 32.500 -0.157 0.000 0.717 525 K HN 0.246 nan 8.250 nan 0.000 0.442 526 K N 0.364 120.542 120.400 -0.369 0.000 2.211 526 K HA -0.039 4.281 4.320 0.000 0.000 0.203 526 K C 1.912 178.236 176.600 -0.460 0.000 1.050 526 K CA 0.716 56.732 56.287 -0.451 0.000 0.945 526 K CB 0.054 32.086 32.500 -0.781 0.000 0.732 526 K HN 0.131 nan 8.250 nan 0.000 0.451 527 L N 0.464 121.384 121.223 -0.505 0.000 2.552 527 L HA 0.016 4.356 4.340 0.000 0.000 0.227 527 L C 1.324 178.082 176.870 -0.186 0.000 1.146 527 L CA -0.293 54.349 54.840 -0.331 0.000 0.858 527 L CB -0.256 41.561 42.059 -0.403 0.000 0.969 527 L HN 0.148 nan 8.230 nan 0.000 0.451 528 G N 0.000 108.698 108.800 -0.170 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 45.035 45.100 -0.108 0.000 0.502 528 G HN 0.000 nan 8.290 nan 0.000 0.925