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_B DATA FIRST_RESID 224 DATA SEQUENCE PKQLRFEGER VTWIQASTLK ELLDLKAQHP EAKLVVGNTE IGIEMKFKNQ DATA SEQUENCE LFPMIICPAW IPELNAVEHG PEGISFGAAC ALSSVEKTLL EAVAKLPTQK DATA SEQUENCE TEVFRGVLEQ LRWFAGKQVK SVASLGGNII TASPISDLNP VFMASGTKLT DATA SEQUENCE IVSRGTRRTV PMDHTFFPSY RKTLLGPEEI LLSIEIPYSR EDEFFSAFKQ DATA SEQUENCE ASRREDDIAK VTCGMRVLFQ PGSMQVKELA LCYGGMADRT ISALKTTQKQ DATA SEQUENCE LSKFWNEKLL QDVCAGLAEE LSLSPDAPGG MIEFRRTLTL SFFFKFYLTV DATA SEQUENCE LKKLG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 224 P HA 0.000 nan 4.420 nan 0.000 0.216 224 P C 0.000 177.327 177.300 0.045 0.000 1.155 224 P CA 0.000 63.043 63.100 -0.095 0.000 0.800 224 P CB 0.000 31.608 31.700 -0.154 0.000 0.726 225 K N 0.054 120.535 120.400 0.135 0.000 2.444 225 K HA 0.665 4.992 4.320 0.012 0.000 0.252 225 K C -0.480 176.267 176.600 0.245 0.000 0.993 225 K CA -1.201 55.178 56.287 0.154 0.000 0.847 225 K CB 2.164 34.718 32.500 0.090 0.000 1.340 225 K HN 0.339 nan 8.250 nan 0.000 0.446 226 Q N 1.744 121.630 119.800 0.143 0.000 2.286 226 Q HA 0.092 4.439 4.340 0.012 0.000 0.290 226 Q C -1.086 174.926 176.000 0.019 0.000 1.049 226 Q CA 0.083 55.933 55.803 0.079 0.000 0.923 226 Q CB 0.392 29.147 28.738 0.028 0.000 1.183 226 Q HN 0.499 nan 8.270 nan 0.000 0.383 227 L N 4.023 125.204 121.223 -0.070 0.000 2.342 227 L HA 0.626 4.974 4.340 0.012 0.000 0.271 227 L C -0.278 176.344 176.870 -0.414 0.000 1.008 227 L CA -0.858 53.829 54.840 -0.255 0.000 0.818 227 L CB 2.002 43.873 42.059 -0.313 0.000 1.296 227 L HN 0.606 nan 8.230 nan 0.000 0.427 228 R N 1.956 122.145 120.500 -0.518 0.000 2.480 228 R HA 0.612 4.959 4.340 0.012 0.000 0.306 228 R C -1.811 174.178 176.300 -0.518 0.000 0.958 228 R CA -0.387 55.489 56.100 -0.373 0.000 0.861 228 R CB 1.193 31.399 30.300 -0.157 0.000 1.171 228 R HN 0.413 nan 8.270 nan 0.000 0.445 229 F N 2.031 122.045 119.950 0.107 0.000 2.495 229 F HA 0.400 4.934 4.527 0.012 0.000 0.327 229 F C -0.016 175.824 175.800 0.067 0.000 1.103 229 F CA -0.834 57.196 58.000 0.049 0.000 0.949 229 F CB 2.324 41.298 39.000 -0.043 0.000 1.142 229 F HN 0.333 nan 8.300 nan 0.000 0.457 230 E N 1.318 121.649 120.200 0.218 0.000 2.191 230 E HA 0.512 4.869 4.350 0.012 0.000 0.263 230 E C -0.121 176.538 176.600 0.098 0.000 0.881 230 E CA -0.603 55.875 56.400 0.130 0.000 0.757 230 E CB 2.146 31.895 29.700 0.082 0.000 1.147 230 E HN 0.798 nan 8.360 nan 0.000 0.414 231 G N 1.109 109.960 108.800 0.086 0.000 2.753 231 G HA2 0.054 4.021 3.960 0.012 0.000 0.285 231 G HA3 0.054 4.021 3.960 0.012 0.000 0.285 231 G C 0.565 175.487 174.900 0.038 0.000 1.344 231 G CA -0.377 44.754 45.100 0.052 0.000 1.050 231 G HN 0.642 nan 8.290 nan 0.000 0.532 232 E N -0.957 119.257 120.200 0.023 0.000 2.208 232 E HA -0.029 4.329 4.350 0.012 0.000 0.193 232 E C 1.655 178.265 176.600 0.017 0.000 0.988 232 E CA 0.745 57.154 56.400 0.015 0.000 0.828 232 E CB 0.049 29.752 29.700 0.005 0.000 0.763 232 E HN 0.475 nan 8.360 nan 0.000 0.478 233 R N -0.487 120.028 120.500 0.024 0.000 2.568 233 R HA 0.267 4.614 4.340 0.012 0.000 0.254 233 R C -0.435 175.890 176.300 0.041 0.000 0.925 233 R CA -0.002 56.112 56.100 0.023 0.000 1.025 233 R CB 1.976 32.282 30.300 0.010 0.000 1.428 233 R HN -0.074 nan 8.270 nan 0.000 0.573 234 V N 1.251 121.204 119.914 0.066 0.000 2.709 234 V HA 0.359 4.486 4.120 0.012 0.000 0.308 234 V C -0.410 175.759 176.094 0.124 0.000 1.062 234 V CA -0.654 61.707 62.300 0.102 0.000 0.901 234 V CB 2.300 34.211 31.823 0.147 0.000 1.003 234 V HN 0.001 nan 8.190 nan 0.000 0.425 235 T N 4.421 119.043 114.554 0.113 0.000 2.797 235 T HA 0.393 4.750 4.350 0.012 0.000 0.279 235 T C -1.076 173.734 174.700 0.183 0.000 0.991 235 T CA -0.239 61.935 62.100 0.123 0.000 0.979 235 T CB 1.015 69.901 68.868 0.030 0.000 0.943 235 T HN 0.669 nan 8.240 nan 0.000 0.444 236 W N 5.703 127.026 121.300 0.038 0.000 2.532 236 W HA 0.609 5.277 4.660 0.012 0.000 0.321 236 W C -1.969 174.531 176.519 -0.033 0.000 1.037 236 W CA -1.407 55.965 57.345 0.045 0.000 1.220 236 W CB 0.611 30.171 29.460 0.167 0.000 1.361 236 W HN 0.522 nan 8.180 nan 0.000 0.468 237 I N 5.205 125.715 120.570 -0.099 0.000 2.378 237 I HA 0.072 4.249 4.170 0.012 0.000 0.291 237 I C -0.126 175.865 176.117 -0.210 0.000 0.992 237 I CA -0.800 60.435 61.300 -0.109 0.000 1.154 237 I CB 2.006 39.929 38.000 -0.129 0.000 1.315 237 I HN 0.259 nan 8.210 nan 0.000 0.448 238 Q N 5.320 125.057 119.800 -0.105 0.000 2.377 238 Q HA 0.514 4.861 4.340 0.012 0.000 0.249 238 Q C -0.461 175.398 176.000 -0.235 0.000 1.005 238 Q CA -0.322 55.333 55.803 -0.247 0.000 0.912 238 Q CB 1.263 29.763 28.738 -0.396 0.000 1.223 238 Q HN 0.736 nan 8.270 nan 0.000 0.459 239 A N 2.774 125.484 122.820 -0.184 0.000 2.409 239 A HA 0.381 4.709 4.320 0.012 0.000 0.262 239 A C 0.842 178.475 177.584 0.082 0.000 1.113 239 A CA 0.182 52.189 52.037 -0.050 0.000 0.790 239 A CB 0.454 19.421 19.000 -0.055 0.000 1.046 239 A HN 0.946 nan 8.150 nan 0.000 0.496 240 S N 1.391 117.189 115.700 0.164 0.000 2.456 240 S HA 0.137 4.615 4.470 0.012 0.000 0.224 240 S C 0.720 175.421 174.600 0.169 0.000 1.035 240 S CA 0.900 59.268 58.200 0.280 0.000 0.940 240 S CB -0.104 63.258 63.200 0.271 0.000 0.799 240 S HN 0.759 nan 8.310 nan 0.000 0.508 241 T N 1.410 116.023 114.554 0.099 0.000 2.901 241 T HA 0.539 4.896 4.350 0.012 0.000 0.293 241 T C 0.505 175.229 174.700 0.040 0.000 1.084 241 T CA -0.703 61.435 62.100 0.064 0.000 1.008 241 T CB 1.675 70.570 68.868 0.045 0.000 1.170 241 T HN -0.000 nan 8.240 nan 0.000 0.509 242 L N 1.183 122.423 121.223 0.028 0.000 2.079 242 L HA -0.076 4.272 4.340 0.012 0.000 0.210 242 L C 2.137 179.010 176.870 0.004 0.000 1.081 242 L CA 1.872 56.719 54.840 0.012 0.000 0.752 242 L CB -0.649 41.414 42.059 0.006 0.000 0.896 242 L HN 0.464 nan 8.230 nan 0.000 0.433 243 K N -0.132 120.272 120.400 0.007 0.000 2.057 243 K HA -0.162 4.165 4.320 0.012 0.000 0.207 243 K C 2.011 178.612 176.600 0.002 0.000 1.049 243 K CA 1.700 57.988 56.287 0.002 0.000 0.931 243 K CB -0.647 31.856 32.500 0.004 0.000 0.714 243 K HN 0.491 nan 8.250 nan 0.000 0.440 244 E N 0.786 120.992 120.200 0.009 0.000 2.085 244 E HA -0.177 4.181 4.350 0.012 0.000 0.194 244 E C 1.984 178.583 176.600 -0.003 0.000 0.994 244 E CA 0.840 57.244 56.400 0.007 0.000 0.801 244 E CB -0.186 29.524 29.700 0.018 0.000 0.743 244 E HN 0.063 nan 8.360 nan 0.000 0.453 245 L N 0.936 122.155 121.223 -0.007 0.000 2.017 245 L HA -0.183 4.165 4.340 0.012 0.000 0.208 245 L C 2.005 178.863 176.870 -0.020 0.000 1.073 245 L CA 1.634 56.461 54.840 -0.021 0.000 0.745 245 L CB -0.288 41.757 42.059 -0.025 0.000 0.894 245 L HN 0.121 nan 8.230 nan 0.000 0.432 246 L N -0.952 120.261 121.223 -0.016 0.000 2.093 246 L HA -0.146 4.201 4.340 0.012 0.000 0.208 246 L C 2.205 179.063 176.870 -0.021 0.000 1.085 246 L CA 0.953 55.781 54.840 -0.019 0.000 0.755 246 L CB -0.934 41.115 42.059 -0.017 0.000 0.904 246 L HN 0.259 nan 8.230 nan 0.000 0.435 247 D N 0.602 120.992 120.400 -0.017 0.000 2.084 247 D HA -0.146 4.501 4.640 0.012 0.000 0.194 247 D C 2.422 178.708 176.300 -0.024 0.000 0.990 247 D CA 1.199 55.186 54.000 -0.022 0.000 0.826 247 D CB -0.266 40.526 40.800 -0.014 0.000 0.971 247 D HN 0.205 nan 8.370 nan 0.000 0.453 248 L N 0.241 121.465 121.223 0.001 0.000 2.042 248 L HA -0.199 4.149 4.340 0.012 0.000 0.210 248 L C 2.328 179.226 176.870 0.047 0.000 1.076 248 L CA 1.102 55.972 54.840 0.049 0.000 0.749 248 L CB -0.298 41.786 42.059 0.043 0.000 0.893 248 L HN -0.055 nan 8.230 nan 0.000 0.432 249 K N 0.131 120.534 120.400 0.005 0.000 2.147 249 K HA -0.088 4.239 4.320 0.012 0.000 0.205 249 K C 1.989 178.574 176.600 -0.024 0.000 1.049 249 K CA 1.343 57.627 56.287 -0.006 0.000 0.936 249 K CB -0.252 32.234 32.500 -0.023 0.000 0.722 249 K HN 0.280 nan 8.250 nan 0.000 0.446 250 A N 0.040 122.833 122.820 -0.044 0.000 1.970 250 A HA -0.113 4.214 4.320 0.012 0.000 0.216 250 A C 1.967 179.481 177.584 -0.117 0.000 1.170 250 A CA 1.126 53.125 52.037 -0.063 0.000 0.645 250 A CB -0.320 18.648 19.000 -0.053 0.000 0.816 250 A HN 0.395 nan 8.150 nan 0.000 0.447 251 Q N -0.680 119.008 119.800 -0.186 0.000 2.123 251 Q HA -0.060 4.287 4.340 0.012 0.000 0.199 251 Q C -0.189 175.424 176.000 -0.644 0.000 0.966 251 Q CA 0.998 56.546 55.803 -0.426 0.000 0.845 251 Q CB 0.041 28.466 28.738 -0.521 0.000 0.907 251 Q HN 0.778 nan 8.270 nan 0.000 0.439 252 H N -1.318 117.738 119.070 -0.022 0.000 2.716 252 H HA 0.187 4.750 4.556 0.012 0.000 0.260 252 H C -2.173 173.140 175.328 -0.026 0.000 1.280 252 H CA -1.986 54.050 56.048 -0.020 0.000 1.506 252 H CB 1.330 31.079 29.762 -0.021 0.000 1.514 252 H HN 0.064 nan 8.280 nan 0.000 0.502 253 P HA -0.173 nan 4.420 nan 0.000 0.220 253 P C 1.641 178.954 177.300 0.023 0.000 1.148 253 P CA 1.100 64.210 63.100 0.016 0.000 0.803 253 P CB 0.481 32.181 31.700 0.001 0.000 0.782 254 E N 0.289 120.518 120.200 0.047 0.000 2.481 254 E HA 0.032 4.389 4.350 0.012 0.000 0.195 254 E C 0.510 177.130 176.600 0.032 0.000 1.047 254 E CA 0.020 56.446 56.400 0.044 0.000 0.867 254 E CB -0.993 28.744 29.700 0.061 0.000 0.858 254 E HN 0.014 nan 8.360 nan 0.000 0.513 255 A N 1.887 124.724 122.820 0.028 0.000 2.540 255 A HA 0.080 4.407 4.320 0.012 0.000 0.239 255 A C 0.296 177.826 177.584 -0.090 0.000 1.061 255 A CA 0.044 52.065 52.037 -0.026 0.000 0.758 255 A CB 0.227 19.215 19.000 -0.020 0.000 0.991 255 A HN 0.013 nan 8.150 nan 0.000 0.502 256 K N 2.751 123.062 120.400 -0.149 0.000 2.211 256 K HA 0.366 4.693 4.320 0.012 0.000 0.275 256 K C -0.479 175.949 176.600 -0.287 0.000 1.024 256 K CA -0.109 56.011 56.287 -0.278 0.000 0.887 256 K CB 0.854 33.066 32.500 -0.480 0.000 1.084 256 K HN 0.704 nan 8.250 nan 0.000 0.463 257 L N 3.307 124.376 121.223 -0.257 0.000 2.397 257 L HA 0.254 4.602 4.340 0.012 0.000 0.271 257 L C -0.141 176.573 176.870 -0.259 0.000 1.148 257 L CA -0.510 54.183 54.840 -0.245 0.000 0.825 257 L CB 0.981 42.940 42.059 -0.167 0.000 1.117 257 L HN 0.164 nan 8.230 nan 0.000 0.456 258 V N 4.290 124.033 119.914 -0.286 0.000 2.623 258 V HA 0.276 4.404 4.120 0.012 0.000 0.304 258 V C 0.311 176.326 176.094 -0.132 0.000 1.054 258 V CA -0.434 61.743 62.300 -0.205 0.000 0.882 258 V CB 1.982 33.658 31.823 -0.246 0.000 1.002 258 V HN 0.616 nan 8.190 nan 0.000 0.424 259 V N 3.420 123.311 119.914 -0.038 0.000 3.405 259 V HA 0.261 4.389 4.120 0.012 0.000 0.211 259 V C 2.082 178.219 176.094 0.071 0.000 1.151 259 V CA 1.331 63.639 62.300 0.013 0.000 1.323 259 V CB -0.283 31.548 31.823 0.013 0.000 1.357 259 V HN 0.865 nan 8.190 nan 0.000 0.506 260 G N -0.639 108.203 108.800 0.069 0.000 2.712 260 G HA2 -0.101 3.866 3.960 0.012 0.000 0.212 260 G HA3 -0.101 3.866 3.960 0.012 0.000 0.212 260 G C 0.797 175.758 174.900 0.102 0.000 1.142 260 G CA 0.807 45.960 45.100 0.088 0.000 0.789 260 G HN 0.628 nan 8.290 nan 0.000 0.535 261 N N -0.422 118.338 118.700 0.099 0.000 2.778 261 N HA -0.243 4.504 4.740 0.012 0.000 0.249 261 N C 1.519 177.095 175.510 0.110 0.000 1.069 261 N CA 1.940 55.059 53.050 0.116 0.000 0.831 261 N CB -1.644 36.938 38.487 0.159 0.000 1.142 261 N HN 0.411 nan 8.380 nan 0.000 0.573 262 T N -4.156 110.457 114.554 0.098 0.000 3.072 262 T HA 0.020 4.377 4.350 0.012 0.000 0.266 262 T C 1.348 176.107 174.700 0.098 0.000 1.127 262 T CA 1.437 63.597 62.100 0.099 0.000 1.107 262 T CB 0.160 69.087 68.868 0.098 0.000 0.910 262 T HN 0.398 nan 8.240 nan 0.000 0.513 263 E N 0.467 120.722 120.200 0.092 0.000 2.288 263 E HA 0.215 4.572 4.350 0.012 0.000 0.200 263 E C 1.893 178.564 176.600 0.119 0.000 0.880 263 E CA -0.045 56.410 56.400 0.091 0.000 0.971 263 E CB -0.308 29.430 29.700 0.064 0.000 0.954 263 E HN 0.279 nan 8.360 nan 0.000 0.489 264 I N 1.490 122.123 120.570 0.105 0.000 2.226 264 I HA -0.100 4.077 4.170 0.012 0.000 0.245 264 I C 2.298 178.539 176.117 0.207 0.000 1.100 264 I CA 1.713 63.103 61.300 0.150 0.000 1.374 264 I CB -1.622 36.418 38.000 0.067 0.000 1.057 264 I HN 0.328 nan 8.210 nan 0.000 0.413 265 G N 1.380 110.283 108.800 0.171 0.000 2.440 265 G HA2 -0.221 3.746 3.960 0.012 0.000 0.218 265 G HA3 -0.221 3.746 3.960 0.012 0.000 0.218 265 G C 1.596 176.610 174.900 0.191 0.000 1.154 265 G CA 0.457 45.655 45.100 0.163 0.000 0.767 265 G HN 0.224 nan 8.290 nan 0.000 0.552 266 I N 1.042 121.756 120.570 0.239 0.000 2.286 266 I HA -0.053 4.124 4.170 0.012 0.000 0.245 266 I C 2.562 178.878 176.117 0.333 0.000 1.104 266 I CA 0.827 62.350 61.300 0.372 0.000 1.397 266 I CB -1.330 36.819 38.000 0.247 0.000 1.072 266 I HN 0.332 nan 8.210 nan 0.000 0.417 267 E N 0.452 120.798 120.200 0.243 0.000 2.077 267 E HA -0.208 4.150 4.350 0.012 0.000 0.193 267 E C 2.326 179.016 176.600 0.151 0.000 0.989 267 E CA 1.327 57.860 56.400 0.222 0.000 0.800 267 E CB -0.124 29.755 29.700 0.298 0.000 0.746 267 E HN 0.454 nan 8.360 nan 0.000 0.452 268 M N 0.320 120.007 119.600 0.144 0.000 2.156 268 M HA -0.122 4.365 4.480 0.012 0.000 0.264 268 M C 2.382 178.662 176.300 -0.033 0.000 1.067 268 M CA 1.236 56.557 55.300 0.035 0.000 1.131 268 M CB -0.154 32.493 32.600 0.078 0.000 1.368 268 M HN -0.104 nan 8.290 nan 0.000 0.416 269 K N 0.547 120.909 120.400 -0.063 0.000 2.031 269 K HA -0.041 4.287 4.320 0.012 0.000 0.205 269 K C 1.268 177.624 176.600 -0.407 0.000 1.049 269 K CA 1.661 57.754 56.287 -0.323 0.000 0.939 269 K CB 0.023 32.191 32.500 -0.553 0.000 0.717 269 K HN 0.194 nan 8.250 nan 0.000 0.438 270 F N -0.708 119.258 119.950 0.027 0.000 2.653 270 F HA 0.274 4.809 4.527 0.013 0.000 0.288 270 F C 1.649 177.463 175.800 0.023 0.000 1.121 270 F CA -0.041 57.973 58.000 0.024 0.000 1.384 270 F CB 0.381 39.399 39.000 0.030 0.000 1.115 270 F HN -0.112 nan 8.300 nan 0.000 0.599 271 K N 0.552 121.072 120.400 0.199 0.000 2.358 271 K HA 0.136 4.463 4.320 0.012 0.000 0.197 271 K C 0.218 176.846 176.600 0.047 0.000 1.025 271 K CA 0.267 56.628 56.287 0.124 0.000 1.104 271 K CB -0.571 32.012 32.500 0.138 0.000 0.855 271 K HN -0.011 nan 8.250 nan 0.000 0.531 272 N N 1.876 120.584 118.700 0.014 0.000 2.666 272 N HA -0.220 4.527 4.740 0.012 0.000 0.248 272 N C -0.882 174.567 175.510 -0.102 0.000 1.118 272 N CA 0.822 53.844 53.050 -0.046 0.000 0.722 272 N CB -0.611 37.854 38.487 -0.037 0.000 1.050 272 N HN 0.499 nan 8.380 nan 0.000 0.550 273 Q N 0.271 119.984 119.800 -0.144 0.000 2.432 273 Q HA 0.280 4.627 4.340 0.012 0.000 0.264 273 Q C 0.277 175.965 176.000 -0.521 0.000 1.035 273 Q CA 0.149 55.740 55.803 -0.353 0.000 0.908 273 Q CB 1.151 29.628 28.738 -0.435 0.000 1.280 273 Q HN 0.332 nan 8.270 nan 0.000 0.455 274 L N 1.737 122.575 121.223 -0.640 0.000 2.385 274 L HA 0.475 4.822 4.340 0.012 0.000 0.273 274 L C -1.708 174.789 176.870 -0.622 0.000 0.990 274 L CA -0.278 54.263 54.840 -0.498 0.000 0.821 274 L CB 1.185 43.115 42.059 -0.216 0.000 1.279 274 L HN 0.460 nan 8.230 nan 0.000 0.412 275 F N 6.574 126.534 119.950 0.017 0.000 2.434 275 F HA 0.458 4.992 4.527 0.012 0.000 0.367 275 F C -1.451 174.353 175.800 0.007 0.000 1.093 275 F CA -1.314 56.690 58.000 0.006 0.000 1.085 275 F CB 1.142 40.141 39.000 -0.001 0.000 1.322 275 F HN 0.449 nan 8.300 nan 0.000 0.452 276 P HA -0.134 nan 4.420 nan 0.000 0.225 276 P C 0.142 177.476 177.300 0.056 0.000 1.148 276 P CA 1.054 64.195 63.100 0.069 0.000 0.779 276 P CB 0.389 32.111 31.700 0.036 0.000 0.780 277 M N -0.018 119.612 119.600 0.051 0.000 2.151 277 M HA 0.464 4.951 4.480 0.012 0.000 0.290 277 M C -1.641 174.633 176.300 -0.044 0.000 0.965 277 M CA -0.668 54.616 55.300 -0.027 0.000 0.930 277 M CB 1.538 34.075 32.600 -0.104 0.000 1.560 277 M HN -0.327 nan 8.290 nan 0.000 0.438 278 I N 5.949 126.461 120.570 -0.096 0.000 2.465 278 I HA 0.513 4.691 4.170 0.012 0.000 0.291 278 I C -1.090 174.763 176.117 -0.440 0.000 1.014 278 I CA -0.646 60.500 61.300 -0.257 0.000 1.093 278 I CB 2.055 39.896 38.000 -0.264 0.000 1.267 278 I HN 0.702 nan 8.210 nan 0.000 0.431 279 I N 5.468 125.764 120.570 -0.456 0.000 2.433 279 I HA 0.322 4.499 4.170 0.012 0.000 0.292 279 I C -0.569 175.201 176.117 -0.578 0.000 1.001 279 I CA -0.563 60.454 61.300 -0.471 0.000 1.119 279 I CB 1.925 39.770 38.000 -0.259 0.000 1.289 279 I HN 0.516 nan 8.210 nan 0.000 0.438 280 C N 8.805 127.717 119.300 -0.646 0.000 2.271 280 C HA 0.511 4.978 4.460 0.012 0.000 0.323 280 C C -1.544 173.284 174.990 -0.271 0.000 1.245 280 C CA -1.552 57.184 59.018 -0.470 0.000 1.548 280 C CB 0.533 28.028 27.740 -0.409 0.000 2.214 280 C HN 0.616 nan 8.230 nan 0.000 0.477 281 P HA 0.148 nan 4.420 nan 0.000 0.261 281 P C 0.958 178.254 177.300 -0.008 0.000 1.352 281 P CA 0.422 63.472 63.100 -0.083 0.000 0.891 281 P CB 0.144 31.805 31.700 -0.065 0.000 1.383 282 A N -0.594 122.217 122.820 -0.015 0.000 2.019 282 A HA -0.121 4.206 4.320 0.012 0.000 0.219 282 A C 1.632 179.373 177.584 0.262 0.000 1.164 282 A CA 0.906 53.000 52.037 0.095 0.000 0.644 282 A CB -1.451 17.610 19.000 0.101 0.000 0.805 282 A HN 0.172 nan 8.150 nan 0.000 0.449 283 W N -0.022 121.310 121.300 0.053 0.000 2.678 283 W HA 0.241 4.908 4.660 0.012 0.000 0.256 283 W C 0.402 176.938 176.519 0.027 0.000 1.280 283 W CA -0.770 56.603 57.345 0.046 0.000 1.345 283 W CB -0.724 28.769 29.460 0.055 0.000 1.118 283 W HN 0.105 nan 8.180 nan 0.000 0.629 284 I N 3.343 124.056 120.570 0.239 0.000 2.517 284 I HA 0.011 4.188 4.170 0.012 0.000 0.285 284 I C -1.663 174.510 176.117 0.093 0.000 1.106 284 I CA -1.581 59.800 61.300 0.136 0.000 1.402 284 I CB 0.145 38.195 38.000 0.083 0.000 1.399 284 I HN -0.468 nan 8.210 nan 0.000 0.535 285 P HA 0.115 nan 4.420 nan 0.000 0.271 285 P C -0.841 176.475 177.300 0.027 0.000 1.233 285 P CA -0.186 62.938 63.100 0.039 0.000 0.789 285 P CB 0.353 32.067 31.700 0.024 0.000 0.951 286 E N -0.824 119.384 120.200 0.012 0.000 8.367 286 E HA -0.232 4.126 4.350 0.012 0.000 0.467 286 E C 0.292 176.900 176.600 0.014 0.000 0.968 286 E CA 0.417 56.818 56.400 0.002 0.000 1.684 286 E CB -1.341 28.358 29.700 -0.001 0.000 0.997 286 E HN 0.432 nan 8.360 nan 0.000 0.275 287 L N -1.230 119.997 121.223 0.007 0.000 4.733 287 L HA -0.388 3.959 4.340 0.012 0.000 0.388 287 L C 1.192 178.083 176.870 0.036 0.000 0.773 287 L CA 1.937 56.788 54.840 0.018 0.000 2.353 287 L CB -0.919 41.153 42.059 0.022 0.000 1.139 287 L HN 0.727 nan 8.230 nan 0.000 0.635 288 N N -0.509 118.214 118.700 0.039 0.000 2.181 288 N HA 0.329 5.077 4.740 0.012 0.000 0.207 288 N C 0.556 176.087 175.510 0.035 0.000 1.182 288 N CA 0.723 53.803 53.050 0.050 0.000 0.893 288 N CB 0.713 39.236 38.487 0.060 0.000 1.032 288 N HN 0.365 nan 8.380 nan 0.000 0.513 289 A N 1.210 124.035 122.820 0.008 0.000 2.388 289 A HA 0.431 4.759 4.320 0.012 0.000 0.257 289 A C 0.176 177.717 177.584 -0.071 0.000 1.095 289 A CA -0.017 52.006 52.037 -0.025 0.000 0.791 289 A CB 0.622 19.600 19.000 -0.036 0.000 1.029 289 A HN -0.049 nan 8.150 nan 0.000 0.489 290 V N 3.589 123.436 119.914 -0.113 0.000 2.384 290 V HA 0.350 4.478 4.120 0.012 0.000 0.287 290 V C -0.281 175.657 176.094 -0.261 0.000 1.020 290 V CA -0.367 61.760 62.300 -0.289 0.000 0.850 290 V CB 1.140 32.812 31.823 -0.251 0.000 0.987 290 V HN 0.983 nan 8.190 nan 0.000 0.436 291 E N 4.176 124.153 120.200 -0.372 0.000 2.210 291 E HA 0.486 4.844 4.350 0.012 0.000 0.266 291 E C -1.137 175.263 176.600 -0.332 0.000 0.883 291 E CA -0.802 55.462 56.400 -0.227 0.000 0.761 291 E CB 2.043 31.646 29.700 -0.161 0.000 1.156 291 E HN 0.655 nan 8.360 nan 0.000 0.412 292 H N 1.889 120.868 119.070 -0.152 0.000 2.594 292 H HA 0.366 4.929 4.556 0.012 0.000 0.304 292 H C 0.040 175.347 175.328 -0.034 0.000 1.068 292 H CA -0.383 55.609 56.048 -0.093 0.000 1.308 292 H CB 1.655 31.396 29.762 -0.034 0.000 1.409 292 H HN 0.692 nan 8.280 nan 0.000 0.460 293 G N 2.722 111.550 108.800 0.047 0.000 2.932 293 G HA2 0.224 4.191 3.960 0.012 0.000 0.283 293 G HA3 0.224 4.191 3.960 0.012 0.000 0.283 293 G C -1.519 173.470 174.900 0.149 0.000 1.336 293 G CA -1.243 43.890 45.100 0.054 0.000 1.056 293 G HN 0.280 nan 8.290 nan 0.000 0.522 294 P HA -0.022 nan 4.420 nan 0.000 0.217 294 P C 0.946 178.372 177.300 0.209 0.000 1.150 294 P CA 1.077 64.256 63.100 0.131 0.000 0.832 294 P CB 0.422 32.157 31.700 0.059 0.000 0.787 295 E N -0.487 119.788 120.200 0.124 0.000 2.400 295 E HA 0.276 4.633 4.350 0.012 0.000 0.195 295 E C 1.389 177.984 176.600 -0.008 0.000 1.012 295 E CA 0.588 57.047 56.400 0.097 0.000 0.875 295 E CB 0.279 29.984 29.700 0.009 0.000 0.859 295 E HN 0.316 nan 8.360 nan 0.000 0.498 296 G N 0.200 108.873 108.800 -0.212 0.000 2.323 296 G HA2 0.341 4.309 3.960 0.012 0.000 0.291 296 G HA3 0.341 4.309 3.960 0.012 0.000 0.291 296 G C -1.528 173.067 174.900 -0.509 0.000 1.278 296 G CA -0.988 43.712 45.100 -0.667 0.000 0.860 296 G HN -0.012 nan 8.290 nan 0.000 0.504 297 I N 1.360 121.642 120.570 -0.480 0.000 2.336 297 I HA 0.512 4.690 4.170 0.012 0.000 0.292 297 I C 0.381 176.170 176.117 -0.547 0.000 0.991 297 I CA -0.609 60.321 61.300 -0.617 0.000 1.227 297 I CB 1.814 39.321 38.000 -0.822 0.000 1.366 297 I HN 0.380 nan 8.210 nan 0.000 0.466 298 S N 6.332 121.674 115.700 -0.596 0.000 2.489 298 S HA 0.666 5.143 4.470 0.012 0.000 0.291 298 S C -0.933 173.301 174.600 -0.610 0.000 1.151 298 S CA -0.373 57.574 58.200 -0.422 0.000 1.082 298 S CB 0.411 63.453 63.200 -0.263 0.000 1.019 298 S HN 0.329 nan 8.310 nan 0.000 0.492 299 F N 2.335 122.172 119.950 -0.188 0.000 2.507 299 F HA 0.524 5.059 4.527 0.012 0.000 0.325 299 F C 1.140 176.865 175.800 -0.124 0.000 1.116 299 F CA -0.701 57.207 58.000 -0.154 0.000 0.930 299 F CB 1.604 40.510 39.000 -0.157 0.000 1.146 299 F HN 0.742 nan 8.300 nan 0.000 0.447 300 G N 0.912 109.754 108.800 0.070 0.000 2.484 300 G HA2 0.304 4.271 3.960 0.012 0.000 0.235 300 G HA3 0.304 4.271 3.960 0.012 0.000 0.235 300 G C 0.811 175.736 174.900 0.041 0.000 1.282 300 G CA 0.050 45.170 45.100 0.033 0.000 0.857 300 G HN 0.954 nan 8.290 nan 0.000 0.571 301 A N 1.700 124.524 122.820 0.007 0.000 2.121 301 A HA 0.243 4.570 4.320 0.012 0.000 0.218 301 A C 2.449 180.037 177.584 0.006 0.000 1.154 301 A CA 1.998 54.031 52.037 -0.006 0.000 0.679 301 A CB -0.153 18.837 19.000 -0.017 0.000 0.795 301 A HN 1.284 nan 8.150 nan 0.000 0.458 302 A N -1.488 121.345 122.820 0.020 0.000 2.275 302 A HA 0.256 4.583 4.320 0.012 0.000 0.212 302 A C 0.862 178.468 177.584 0.037 0.000 1.201 302 A CA -0.020 52.034 52.037 0.029 0.000 0.843 302 A CB -0.864 18.160 19.000 0.039 0.000 0.873 302 A HN 0.439 nan 8.150 nan 0.000 0.492 303 C N 1.829 121.154 119.300 0.041 0.000 2.523 303 C HA 0.371 4.838 4.460 0.012 0.000 0.406 303 C C 1.466 176.454 174.990 -0.003 0.000 1.449 303 C CA -0.423 58.620 59.018 0.042 0.000 1.588 303 C CB -1.496 26.299 27.740 0.091 0.000 2.514 303 C HN 0.654 nan 8.230 nan 0.000 0.606 304 A N 4.438 127.261 122.820 0.005 0.000 2.483 304 A HA 0.262 4.590 4.320 0.012 0.000 0.238 304 A C 1.169 178.709 177.584 -0.073 0.000 1.070 304 A CA -0.217 51.812 52.037 -0.013 0.000 0.770 304 A CB 0.128 19.134 19.000 0.010 0.000 1.008 304 A HN 0.957 nan 8.150 nan 0.000 0.497 305 L N 2.001 123.168 121.223 -0.093 0.000 2.131 305 L HA -0.205 4.143 4.340 0.012 0.000 0.210 305 L C 2.847 179.616 176.870 -0.169 0.000 1.092 305 L CA 1.753 56.483 54.840 -0.182 0.000 0.759 305 L CB -0.481 41.431 42.059 -0.245 0.000 0.903 305 L HN 0.992 nan 8.230 nan 0.000 0.435 306 S N -1.501 114.143 115.700 -0.093 0.000 2.382 306 S HA -0.160 4.318 4.470 0.012 0.000 0.228 306 S C 2.061 176.628 174.600 -0.055 0.000 1.027 306 S CA 1.415 59.578 58.200 -0.062 0.000 0.991 306 S CB -0.335 62.854 63.200 -0.018 0.000 0.823 306 S HN 0.331 nan 8.310 nan 0.000 0.469 307 S N 1.308 116.980 115.700 -0.046 0.000 2.387 307 S HA 0.051 4.528 4.470 0.012 0.000 0.226 307 S C 1.978 176.563 174.600 -0.026 0.000 1.026 307 S CA 0.995 59.192 58.200 -0.005 0.000 0.972 307 S CB -0.514 62.706 63.200 0.032 0.000 0.814 307 S HN 0.429 nan 8.310 nan 0.000 0.477 308 V N 1.928 121.729 119.914 -0.189 0.000 2.287 308 V HA -0.223 3.905 4.120 0.012 0.000 0.248 308 V C 2.462 178.402 176.094 -0.256 0.000 1.053 308 V CA 2.074 64.095 62.300 -0.466 0.000 1.027 308 V CB -0.629 30.761 31.823 -0.722 0.000 0.646 308 V HN 0.511 nan 8.190 nan 0.000 0.447 309 E N 0.206 120.291 120.200 -0.190 0.000 2.058 309 E HA -0.279 4.078 4.350 0.012 0.000 0.194 309 E C 2.375 178.935 176.600 -0.067 0.000 0.997 309 E CA 1.633 57.954 56.400 -0.132 0.000 0.801 309 E CB -0.152 29.477 29.700 -0.119 0.000 0.746 309 E HN 0.508 nan 8.360 nan 0.000 0.450 310 K N -0.358 120.020 120.400 -0.037 0.000 2.009 310 K HA -0.160 4.167 4.320 0.012 0.000 0.210 310 K C 2.120 178.730 176.600 0.017 0.000 1.049 310 K CA 1.978 58.264 56.287 -0.002 0.000 0.929 310 K CB -0.200 32.307 32.500 0.012 0.000 0.714 310 K HN 0.153 nan 8.250 nan 0.000 0.440 311 T N 1.901 116.486 114.554 0.052 0.000 2.684 311 T HA -0.140 4.217 4.350 0.012 0.000 0.267 311 T C 1.712 176.423 174.700 0.018 0.000 1.036 311 T CA 1.040 63.195 62.100 0.091 0.000 1.148 311 T CB -0.105 68.909 68.868 0.243 0.000 0.863 311 T HN 0.058 nan 8.240 nan 0.000 0.436 312 L N 0.524 121.726 121.223 -0.035 0.000 2.093 312 L HA 0.141 4.488 4.340 0.012 0.000 0.208 312 L C 2.278 179.122 176.870 -0.043 0.000 1.085 312 L CA 1.200 55.958 54.840 -0.138 0.000 0.755 312 L CB -1.116 40.852 42.059 -0.151 0.000 0.904 312 L HN 0.273 nan 8.230 nan 0.000 0.435 313 L N -1.094 120.119 121.223 -0.017 0.000 2.093 313 L HA -0.213 4.134 4.340 0.012 0.000 0.208 313 L C 2.434 179.319 176.870 0.024 0.000 1.085 313 L CA 1.027 55.872 54.840 0.008 0.000 0.755 313 L CB -0.239 41.821 42.059 0.001 0.000 0.904 313 L HN 0.323 nan 8.230 nan 0.000 0.435 314 E N -0.163 120.050 120.200 0.023 0.000 2.047 314 E HA -0.216 4.141 4.350 0.012 0.000 0.191 314 E C 2.308 178.940 176.600 0.053 0.000 0.987 314 E CA 1.122 57.541 56.400 0.032 0.000 0.799 314 E CB -0.173 29.546 29.700 0.030 0.000 0.752 314 E HN 0.485 nan 8.360 nan 0.000 0.449 315 A N 0.831 123.687 122.820 0.061 0.000 1.892 315 A HA -0.204 4.123 4.320 0.012 0.000 0.218 315 A C 2.487 180.180 177.584 0.181 0.000 1.188 315 A CA 1.556 53.671 52.037 0.130 0.000 0.631 315 A CB -0.832 18.198 19.000 0.050 0.000 0.822 315 A HN 0.146 nan 8.150 nan 0.000 0.447 316 V N -0.342 119.669 119.914 0.160 0.000 2.343 316 V HA -0.228 3.899 4.120 0.012 0.000 0.247 316 V C 3.011 179.161 176.094 0.093 0.000 1.051 316 V CA 1.908 64.301 62.300 0.154 0.000 1.036 316 V CB -1.174 30.724 31.823 0.126 0.000 0.654 316 V HN 0.629 nan 8.190 nan 0.000 0.451 317 A N -0.654 122.205 122.820 0.066 0.000 2.015 317 A HA -0.156 4.171 4.320 0.012 0.000 0.219 317 A C 2.174 179.781 177.584 0.038 0.000 1.163 317 A CA 1.637 53.700 52.037 0.043 0.000 0.646 317 A CB -0.260 18.758 19.000 0.031 0.000 0.806 317 A HN 0.445 nan 8.150 nan 0.000 0.448 318 K N -0.975 119.454 120.400 0.048 0.000 2.244 318 K HA 0.385 4.712 4.320 0.012 0.000 0.200 318 K C 0.494 177.114 176.600 0.032 0.000 1.052 318 K CA 0.305 56.612 56.287 0.033 0.000 0.980 318 K CB -0.219 32.298 32.500 0.028 0.000 0.838 318 K HN 0.430 nan 8.250 nan 0.000 0.481 319 L N 1.726 122.985 121.223 0.060 0.000 2.387 319 L HA 0.364 4.711 4.340 0.012 0.000 0.266 319 L C -2.130 174.755 176.870 0.024 0.000 1.059 319 L CA -2.323 52.542 54.840 0.041 0.000 0.801 319 L CB 0.699 42.812 42.059 0.091 0.000 1.223 319 L HN -0.101 nan 8.230 nan 0.000 0.456 320 P HA 0.117 nan 4.420 nan 0.000 0.271 320 P C 0.430 177.728 177.300 -0.005 0.000 1.216 320 P CA -0.278 62.814 63.100 -0.013 0.000 0.776 320 P CB 0.650 32.328 31.700 -0.037 0.000 0.881 321 T N 0.595 115.153 114.554 0.008 0.000 2.714 321 T HA -0.247 4.110 4.350 0.012 0.000 0.268 321 T C 1.584 176.283 174.700 -0.001 0.000 1.036 321 T CA 1.679 63.789 62.100 0.018 0.000 1.148 321 T CB -0.408 68.477 68.868 0.028 0.000 0.856 321 T HN 0.442 nan 8.240 nan 0.000 0.462 322 Q N 0.790 120.578 119.800 -0.020 0.000 2.369 322 Q HA 0.056 4.403 4.340 0.012 0.000 0.206 322 Q C 1.772 177.709 176.000 -0.105 0.000 0.963 322 Q CA 1.244 57.014 55.803 -0.054 0.000 0.894 322 Q CB -0.071 28.632 28.738 -0.057 0.000 0.965 322 Q HN 0.435 nan 8.270 nan 0.000 0.475 323 K N -1.269 119.070 120.400 -0.102 0.000 2.367 323 K HA 0.087 4.414 4.320 0.012 0.000 0.194 323 K C 0.840 177.328 176.600 -0.186 0.000 1.027 323 K CA 1.027 57.231 56.287 -0.138 0.000 1.075 323 K CB 0.701 33.090 32.500 -0.184 0.000 0.845 323 K HN 0.243 nan 8.250 nan 0.000 0.529 324 T N -2.146 112.319 114.554 -0.148 0.000 3.174 324 T HA 0.183 4.540 4.350 0.012 0.000 0.269 324 T C 1.045 175.631 174.700 -0.190 0.000 1.017 324 T CA -0.352 61.627 62.100 -0.203 0.000 0.899 324 T CB 0.372 69.310 68.868 0.116 0.000 1.077 324 T HN -0.074 nan 8.240 nan 0.000 0.552 325 E N 1.488 121.585 120.200 -0.172 0.000 2.058 325 E HA -0.100 4.257 4.350 0.012 0.000 0.194 325 E C 2.176 178.677 176.600 -0.166 0.000 0.997 325 E CA 1.184 57.547 56.400 -0.063 0.000 0.801 325 E CB -0.308 29.406 29.700 0.024 0.000 0.746 325 E HN 0.458 nan 8.360 nan 0.000 0.450 326 V N 1.195 120.844 119.914 -0.441 0.000 2.358 326 V HA -0.221 3.906 4.120 0.012 0.000 0.246 326 V C 2.210 178.116 176.094 -0.313 0.000 1.047 326 V CA 1.472 63.335 62.300 -0.728 0.000 1.035 326 V CB -0.663 30.738 31.823 -0.703 0.000 0.658 326 V HN 0.074 nan 8.190 nan 0.000 0.452 327 F N 0.836 120.682 119.950 -0.173 0.000 2.095 327 F HA -0.163 4.371 4.527 0.012 0.000 0.298 327 F C 2.590 178.339 175.800 -0.085 0.000 1.104 327 F CA 1.642 59.586 58.000 -0.093 0.000 1.232 327 F CB -1.202 37.788 39.000 -0.017 0.000 0.987 327 F HN 0.045 nan 8.300 nan 0.000 0.475 328 R N 0.191 120.765 120.500 0.124 0.000 2.096 328 R HA -0.080 4.267 4.340 0.012 0.000 0.235 328 R C 2.548 178.857 176.300 0.015 0.000 1.127 328 R CA 1.319 57.455 56.100 0.059 0.000 0.968 328 R CB -1.003 29.327 30.300 0.050 0.000 0.861 328 R HN 0.355 nan 8.270 nan 0.000 0.440 329 G N -0.712 108.106 108.800 0.031 0.000 2.402 329 G HA2 -0.202 3.766 3.960 0.012 0.000 0.216 329 G HA3 -0.202 3.766 3.960 0.012 0.000 0.216 329 G C 1.377 176.264 174.900 -0.022 0.000 1.162 329 G CA 0.871 46.019 45.100 0.080 0.000 0.777 329 G HN 0.202 nan 8.290 nan 0.000 0.539 330 V N 1.074 120.948 119.914 -0.066 0.000 2.287 330 V HA -0.172 3.955 4.120 0.012 0.000 0.248 330 V C 2.939 178.967 176.094 -0.110 0.000 1.053 330 V CA 1.648 63.882 62.300 -0.109 0.000 1.027 330 V CB -0.522 31.260 31.823 -0.068 0.000 0.646 330 V HN 0.345 nan 8.190 nan 0.000 0.447 331 L N -0.507 120.673 121.223 -0.072 0.000 2.083 331 L HA -0.160 4.187 4.340 0.012 0.000 0.209 331 L C 2.754 179.566 176.870 -0.097 0.000 1.083 331 L CA 1.363 56.154 54.840 -0.081 0.000 0.752 331 L CB -0.690 41.343 42.059 -0.044 0.000 0.899 331 L HN 0.322 nan 8.230 nan 0.000 0.433 332 E N 0.015 120.153 120.200 -0.104 0.000 2.085 332 E HA -0.227 4.130 4.350 0.012 0.000 0.194 332 E C 2.243 178.768 176.600 -0.126 0.000 0.994 332 E CA 1.122 57.435 56.400 -0.145 0.000 0.801 332 E CB -0.151 29.438 29.700 -0.184 0.000 0.743 332 E HN 0.518 nan 8.360 nan 0.000 0.453 333 Q N -0.154 119.587 119.800 -0.099 0.000 2.230 333 Q HA 0.002 4.350 4.340 0.012 0.000 0.202 333 Q C 2.302 178.342 176.000 0.065 0.000 0.963 333 Q CA 0.511 56.299 55.803 -0.026 0.000 0.866 333 Q CB -0.016 28.690 28.738 -0.053 0.000 0.931 333 Q HN 0.344 nan 8.270 nan 0.000 0.452 334 L N 0.004 121.188 121.223 -0.065 0.000 2.554 334 L HA 0.023 4.371 4.340 0.012 0.000 0.226 334 L C 2.319 179.200 176.870 0.019 0.000 1.137 334 L CA 0.092 54.856 54.840 -0.127 0.000 0.863 334 L CB -0.106 41.794 42.059 -0.266 0.000 0.985 334 L HN 0.098 nan 8.230 nan 0.000 0.451 335 R N 0.127 120.624 120.500 -0.005 0.000 2.088 335 R HA -0.144 4.203 4.340 0.012 0.000 0.232 335 R C 0.169 176.568 176.300 0.165 0.000 1.136 335 R CA 1.286 57.360 56.100 -0.043 0.000 0.926 335 R CB -0.132 29.988 30.300 -0.299 0.000 0.837 335 R HN 0.263 nan 8.270 nan 0.000 0.429 336 W N 0.354 121.723 121.300 0.115 0.000 1.993 336 W HA 0.296 4.961 4.660 0.010 0.000 0.288 336 W C -1.089 175.519 176.519 0.149 0.000 0.844 336 W CA -1.359 56.052 57.345 0.110 0.000 2.039 336 W CB -0.516 28.990 29.460 0.076 0.000 2.270 336 W HN -0.051 nan 8.180 nan 0.000 0.389 337 F N 1.829 121.896 119.950 0.195 0.000 2.460 337 F HA 0.654 5.188 4.527 0.012 0.000 0.341 337 F C 0.804 176.658 175.800 0.089 0.000 1.130 337 F CA -0.118 57.948 58.000 0.110 0.000 0.962 337 F CB 0.765 39.800 39.000 0.059 0.000 1.171 337 F HN 0.301 nan 8.300 nan 0.000 0.436 338 A N 3.522 126.398 122.820 0.093 0.000 5.813 338 A HA 0.102 4.429 4.320 0.012 0.000 0.291 338 A C 0.412 178.090 177.584 0.156 0.000 1.970 338 A CA 0.767 52.882 52.037 0.130 0.000 0.717 338 A CB -1.906 17.240 19.000 0.243 0.000 1.222 338 A HN 1.764 nan 8.150 nan 0.000 0.377 339 G N -3.241 105.646 108.800 0.144 0.000 2.730 339 G HA2 0.555 4.523 3.960 0.012 0.000 0.289 339 G HA3 0.555 4.523 3.960 0.012 0.000 0.289 339 G C 0.261 175.226 174.900 0.107 0.000 1.341 339 G CA 0.339 45.504 45.100 0.109 0.000 0.932 339 G HN 0.699 nan 8.290 nan 0.000 0.481 340 K N -0.276 120.172 120.400 0.081 0.000 2.103 340 K HA -0.122 4.206 4.320 0.012 0.000 0.207 340 K C 2.477 179.114 176.600 0.062 0.000 1.048 340 K CA 1.315 57.642 56.287 0.066 0.000 0.930 340 K CB -0.249 32.282 32.500 0.052 0.000 0.716 340 K HN 0.508 nan 8.250 nan 0.000 0.444 341 Q N 0.392 120.229 119.800 0.062 0.000 2.061 341 Q HA -0.105 4.242 4.340 0.012 0.000 0.204 341 Q C 2.242 178.285 176.000 0.071 0.000 0.984 341 Q CA 1.369 57.208 55.803 0.059 0.000 0.846 341 Q CB -0.413 28.357 28.738 0.054 0.000 0.902 341 Q HN 0.032 nan 8.270 nan 0.000 0.421 342 V N 0.668 120.636 119.914 0.089 0.000 2.379 342 V HA -0.191 3.937 4.120 0.012 0.000 0.245 342 V C 1.901 178.064 176.094 0.115 0.000 1.044 342 V CA 1.564 63.930 62.300 0.110 0.000 1.036 342 V CB -0.347 31.558 31.823 0.135 0.000 0.664 342 V HN 0.303 nan 8.190 nan 0.000 0.453 343 K N -0.040 120.425 120.400 0.108 0.000 2.283 343 K HA -0.061 4.267 4.320 0.012 0.000 0.202 343 K C 2.247 178.864 176.600 0.029 0.000 1.048 343 K CA 1.235 57.556 56.287 0.057 0.000 0.948 343 K CB -0.145 32.369 32.500 0.023 0.000 0.742 343 K HN 0.365 nan 8.250 nan 0.000 0.458 344 S N 0.612 116.338 115.700 0.043 0.000 2.453 344 S HA -0.068 4.409 4.470 0.012 0.000 0.231 344 S C 1.884 176.511 174.600 0.046 0.000 1.005 344 S CA 1.146 59.369 58.200 0.038 0.000 0.949 344 S CB 0.157 63.382 63.200 0.041 0.000 0.774 344 S HN 0.302 nan 8.310 nan 0.000 0.510 345 V N -2.298 117.650 119.914 0.057 0.000 3.484 345 V HA 0.583 4.710 4.120 0.012 0.000 0.252 345 V C 0.676 176.810 176.094 0.067 0.000 1.282 345 V CA 0.005 62.344 62.300 0.066 0.000 1.104 345 V CB -0.603 31.264 31.823 0.074 0.000 0.868 345 V HN 0.259 nan 8.190 nan 0.000 0.457 346 A N 2.565 125.428 122.820 0.072 0.000 2.492 346 A HA 0.602 4.930 4.320 0.012 0.000 0.254 346 A C 0.705 178.318 177.584 0.048 0.000 1.091 346 A CA 0.705 52.791 52.037 0.081 0.000 0.768 346 A CB -0.224 18.853 19.000 0.128 0.000 1.028 346 A HN 1.023 nan 8.150 nan 0.000 0.498 347 S N 2.852 118.580 115.700 0.047 0.000 2.646 347 S HA 0.425 4.902 4.470 0.012 0.000 0.276 347 S C 1.084 175.695 174.600 0.019 0.000 1.222 347 S CA -0.678 57.536 58.200 0.024 0.000 1.014 347 S CB 0.947 64.162 63.200 0.026 0.000 0.991 347 S HN 0.702 nan 8.310 nan 0.000 0.533 348 L N 1.629 122.842 121.223 -0.016 0.000 2.017 348 L HA 0.006 4.353 4.340 0.012 0.000 0.208 348 L C 2.515 179.402 176.870 0.028 0.000 1.073 348 L CA 2.018 56.849 54.840 -0.015 0.000 0.745 348 L CB -1.237 40.763 42.059 -0.098 0.000 0.894 348 L HN 1.024 nan 8.230 nan 0.000 0.432 349 G N -1.187 107.617 108.800 0.008 0.000 2.422 349 G HA2 -0.212 3.755 3.960 0.012 0.000 0.218 349 G HA3 -0.212 3.755 3.960 0.012 0.000 0.218 349 G C 1.457 176.389 174.900 0.054 0.000 1.146 349 G CA 0.627 45.738 45.100 0.019 0.000 0.769 349 G HN 0.550 nan 8.290 nan 0.000 0.547 350 G N 0.713 109.543 108.800 0.049 0.000 2.422 350 G HA2 -0.278 3.689 3.960 0.012 0.000 0.218 350 G HA3 -0.278 3.689 3.960 0.012 0.000 0.218 350 G C 1.609 176.564 174.900 0.092 0.000 1.146 350 G CA 1.176 46.310 45.100 0.056 0.000 0.769 350 G HN 0.562 nan 8.290 nan 0.000 0.547 351 N N 0.087 118.861 118.700 0.123 0.000 2.106 351 N HA -0.038 4.709 4.740 0.012 0.000 0.188 351 N C 2.219 177.845 175.510 0.194 0.000 1.029 351 N CA 1.058 54.206 53.050 0.164 0.000 0.848 351 N CB -0.192 38.419 38.487 0.206 0.000 1.007 351 N HN 0.372 nan 8.380 nan 0.000 0.423 352 I N 0.505 121.214 120.570 0.232 0.000 2.127 352 I HA -0.263 3.914 4.170 0.012 0.000 0.241 352 I C 1.663 177.984 176.117 0.340 0.000 1.075 352 I CA 0.835 62.329 61.300 0.324 0.000 1.334 352 I CB -0.257 37.891 38.000 0.248 0.000 1.040 352 I HN 0.275 nan 8.210 nan 0.000 0.405 353 I N 0.214 120.916 120.570 0.219 0.000 2.439 353 I HA -0.170 4.008 4.170 0.012 0.000 0.251 353 I C 2.573 178.758 176.117 0.112 0.000 1.139 353 I CA 1.360 62.762 61.300 0.169 0.000 1.438 353 I CB -1.685 36.367 38.000 0.086 0.000 1.085 353 I HN 0.239 nan 8.210 nan 0.000 0.427 354 T N 1.534 116.142 114.554 0.089 0.000 2.699 354 T HA -0.164 4.194 4.350 0.012 0.000 0.268 354 T C 1.331 176.045 174.700 0.025 0.000 1.036 354 T CA 1.636 63.761 62.100 0.042 0.000 1.147 354 T CB -0.366 68.529 68.868 0.046 0.000 0.862 354 T HN 0.569 nan 8.240 nan 0.000 0.446 355 A N 1.258 124.127 122.820 0.082 0.000 2.791 355 A HA -0.143 4.184 4.320 0.012 0.000 0.292 355 A C 0.893 178.409 177.584 -0.113 0.000 1.487 355 A CA 0.718 52.772 52.037 0.027 0.000 0.760 355 A CB -2.211 16.888 19.000 0.166 0.000 1.031 355 A HN 0.564 nan 8.150 nan 0.000 0.503 356 S N -0.274 115.378 115.700 -0.080 0.000 2.562 356 S HA 0.430 4.907 4.470 0.012 0.000 0.281 356 S C -0.392 174.158 174.600 -0.082 0.000 1.333 356 S CA -0.576 57.580 58.200 -0.074 0.000 1.052 356 S CB 0.571 63.755 63.200 -0.026 0.000 0.884 356 S HN 0.323 nan 8.310 nan 0.000 0.506 357 P HA -0.089 nan 4.420 nan 0.000 0.218 357 P C 0.651 177.950 177.300 -0.003 0.000 1.146 357 P CA 1.055 64.158 63.100 0.005 0.000 0.813 357 P CB -0.171 31.589 31.700 0.099 0.000 0.778 358 I N -5.585 114.988 120.570 0.005 0.000 3.914 358 I HA 0.263 4.440 4.170 0.012 0.000 0.333 358 I C 0.487 176.601 176.117 -0.004 0.000 1.449 358 I CA -0.832 60.475 61.300 0.012 0.000 1.135 358 I CB -0.802 37.212 38.000 0.024 0.000 1.073 358 I HN -0.293 nan 8.210 nan 0.000 0.401 359 S N 1.673 117.361 115.700 -0.019 0.000 2.626 359 S HA -0.059 4.418 4.470 0.012 0.000 0.303 359 S C 1.007 175.611 174.600 0.007 0.000 1.256 359 S CA 0.217 58.417 58.200 0.000 0.000 1.069 359 S CB 0.077 63.273 63.200 -0.006 0.000 0.807 359 S HN 0.456 nan 8.310 nan 0.000 0.500 360 D N 4.129 124.558 120.400 0.047 0.000 2.323 360 D HA 0.042 4.689 4.640 0.012 0.000 0.209 360 D C 1.535 177.809 176.300 -0.044 0.000 0.973 360 D CA 0.667 54.692 54.000 0.041 0.000 0.874 360 D CB 0.212 41.088 40.800 0.127 0.000 0.930 360 D HN 0.534 nan 8.370 nan 0.000 0.521 361 L N 0.384 121.563 121.223 -0.074 0.000 2.221 361 L HA 0.023 4.370 4.340 0.012 0.000 0.202 361 L C 2.034 178.609 176.870 -0.490 0.000 1.074 361 L CA 0.238 54.843 54.840 -0.390 0.000 0.795 361 L CB -0.301 41.584 42.059 -0.289 0.000 0.960 361 L HN -0.163 nan 8.230 nan 0.000 0.458 362 N N 0.699 119.348 118.700 -0.084 0.000 2.094 362 N HA -0.152 4.595 4.740 0.012 0.000 0.191 362 N C -0.836 174.719 175.510 0.074 0.000 1.023 362 N CA 1.579 54.701 53.050 0.119 0.000 0.857 362 N CB -1.497 37.029 38.487 0.066 0.000 1.013 362 N HN 0.230 nan 8.380 nan 0.000 0.426 363 P HA -0.056 nan 4.420 nan 0.000 0.216 363 P C 1.726 179.027 177.300 0.002 0.000 1.150 363 P CA 0.671 63.768 63.100 -0.005 0.000 0.837 363 P CB 0.081 31.747 31.700 -0.056 0.000 0.786 364 V N -1.237 118.631 119.914 -0.077 0.000 2.307 364 V HA -0.210 3.917 4.120 0.012 0.000 0.245 364 V C 2.200 178.350 176.094 0.094 0.000 1.045 364 V CA 1.714 64.038 62.300 0.040 0.000 1.024 364 V CB -1.364 30.359 31.823 -0.166 0.000 0.651 364 V HN 0.044 nan 8.190 nan 0.000 0.449 365 F N -0.919 119.082 119.950 0.085 0.000 2.171 365 F HA -0.222 4.312 4.527 0.013 0.000 0.300 365 F C 2.492 178.329 175.800 0.063 0.000 1.090 365 F CA 1.715 59.739 58.000 0.039 0.000 1.293 365 F CB -0.272 38.746 39.000 0.031 0.000 1.013 365 F HN 0.109 nan 8.300 nan 0.000 0.486 366 M N 0.498 120.276 119.600 0.297 0.000 2.099 366 M HA -0.143 4.344 4.480 0.012 0.000 0.262 366 M C 2.400 178.813 176.300 0.188 0.000 1.067 366 M CA 1.907 57.350 55.300 0.237 0.000 1.124 366 M CB -0.228 32.541 32.600 0.283 0.000 1.353 366 M HN 0.119 nan 8.290 nan 0.000 0.410 367 A N -0.236 122.696 122.820 0.187 0.000 2.019 367 A HA -0.127 4.200 4.320 0.012 0.000 0.219 367 A C 2.069 179.817 177.584 0.274 0.000 1.164 367 A CA 1.912 54.060 52.037 0.185 0.000 0.644 367 A CB -0.789 18.269 19.000 0.096 0.000 0.805 367 A HN 0.722 nan 8.150 nan 0.000 0.449 368 S N -2.212 113.645 115.700 0.262 0.000 2.535 368 S HA 0.387 4.864 4.470 0.012 0.000 0.214 368 S C 1.335 175.970 174.600 0.058 0.000 0.980 368 S CA 0.923 59.200 58.200 0.128 0.000 0.907 368 S CB -0.286 62.859 63.200 -0.091 0.000 0.790 368 S HN 1.851 nan 8.310 nan 0.000 0.510 369 G N 1.675 110.520 108.800 0.075 0.000 2.249 369 G HA2 -0.257 3.710 3.960 0.012 0.000 0.273 369 G HA3 -0.257 3.710 3.960 0.012 0.000 0.273 369 G C 0.104 174.990 174.900 -0.023 0.000 1.036 369 G CA 0.293 45.407 45.100 0.023 0.000 0.824 369 G HN 0.583 nan 8.290 nan 0.000 0.504 370 T N 0.746 115.295 114.554 -0.010 0.000 2.891 370 T HA 0.217 4.574 4.350 0.012 0.000 0.296 370 T C 0.914 175.518 174.700 -0.160 0.000 1.025 370 T CA 0.651 62.702 62.100 -0.081 0.000 1.149 370 T CB 0.551 69.371 68.868 -0.079 0.000 1.007 370 T HN 0.449 nan 8.240 nan 0.000 0.528 371 K N 3.172 123.472 120.400 -0.167 0.000 2.234 371 K HA 0.422 4.749 4.320 0.012 0.000 0.282 371 K C -0.392 176.075 176.600 -0.222 0.000 1.039 371 K CA -0.438 55.744 56.287 -0.176 0.000 0.928 371 K CB 0.886 33.308 32.500 -0.130 0.000 1.039 371 K HN 0.448 nan 8.250 nan 0.000 0.470 372 L N 2.518 123.591 121.223 -0.249 0.000 2.313 372 L HA 0.306 4.653 4.340 0.012 0.000 0.283 372 L C -0.150 176.624 176.870 -0.160 0.000 1.013 372 L CA -0.713 53.978 54.840 -0.249 0.000 0.816 372 L CB 1.820 43.653 42.059 -0.377 0.000 1.236 372 L HN 0.567 nan 8.230 nan 0.000 0.419 373 T N 4.638 119.119 114.554 -0.122 0.000 2.733 373 T HA 0.595 4.952 4.350 0.012 0.000 0.294 373 T C -0.109 174.556 174.700 -0.058 0.000 0.956 373 T CA -0.112 61.940 62.100 -0.081 0.000 0.987 373 T CB 0.553 69.377 68.868 -0.073 0.000 0.920 373 T HN 0.255 nan 8.240 nan 0.000 0.470 374 I N 3.431 123.978 120.570 -0.039 0.000 2.465 374 I HA 0.595 4.772 4.170 0.012 0.000 0.291 374 I C -0.538 175.569 176.117 -0.017 0.000 1.014 374 I CA -0.924 60.366 61.300 -0.016 0.000 1.093 374 I CB 1.967 39.974 38.000 0.012 0.000 1.267 374 I HN 0.271 nan 8.210 nan 0.000 0.431 375 V N 4.294 124.198 119.914 -0.016 0.000 2.876 375 V HA 0.734 4.861 4.120 0.012 0.000 0.312 375 V C -0.309 175.775 176.094 -0.018 0.000 1.085 375 V CA -0.431 61.858 62.300 -0.018 0.000 0.945 375 V CB 2.239 34.049 31.823 -0.020 0.000 1.017 375 V HN 0.895 nan 8.190 nan 0.000 0.428 376 S N 2.624 118.313 115.700 -0.018 0.000 2.720 376 S HA 0.637 5.114 4.470 0.012 0.000 0.287 376 S C -0.459 174.129 174.600 -0.019 0.000 1.168 376 S CA -1.008 57.180 58.200 -0.020 0.000 0.832 376 S CB 1.599 64.787 63.200 -0.021 0.000 1.166 376 S HN 0.815 nan 8.310 nan 0.000 0.493 377 R N 0.412 120.899 120.500 -0.021 0.000 2.561 377 R HA 0.400 4.747 4.340 0.012 0.000 0.347 377 R C 1.334 177.622 176.300 -0.019 0.000 0.916 377 R CA 1.554 57.642 56.100 -0.020 0.000 1.063 377 R CB -1.113 29.173 30.300 -0.024 0.000 0.916 377 R HN 1.470 nan 8.270 nan 0.000 0.410 378 G N 2.421 111.211 108.800 -0.017 0.000 2.611 378 G HA2 -0.326 3.641 3.960 0.012 0.000 0.208 378 G HA3 -0.326 3.641 3.960 0.012 0.000 0.208 378 G C 0.121 175.011 174.900 -0.015 0.000 1.201 378 G CA 0.073 45.164 45.100 -0.016 0.000 0.739 378 G HN 0.863 nan 8.290 nan 0.000 0.528 379 T N -1.242 113.302 114.554 -0.016 0.000 2.909 379 T HA 0.674 5.031 4.350 0.012 0.000 0.289 379 T C -0.164 174.526 174.700 -0.017 0.000 1.005 379 T CA 0.450 62.541 62.100 -0.016 0.000 1.084 379 T CB 2.199 71.058 68.868 -0.016 0.000 0.975 379 T HN 1.038 nan 8.240 nan 0.000 0.509 380 R N 1.702 122.191 120.500 -0.018 0.000 2.515 380 R HA 0.505 4.852 4.340 0.012 0.000 0.278 380 R C -1.134 175.153 176.300 -0.022 0.000 1.107 380 R CA -0.810 55.278 56.100 -0.020 0.000 0.945 380 R CB 1.239 31.526 30.300 -0.022 0.000 1.219 380 R HN 1.022 nan 8.270 nan 0.000 0.434 381 R N 1.570 122.056 120.500 -0.024 0.000 2.651 381 R HA 0.496 4.843 4.340 0.012 0.000 0.278 381 R C -1.573 174.704 176.300 -0.038 0.000 1.010 381 R CA -0.944 55.140 56.100 -0.026 0.000 0.896 381 R CB 2.251 32.539 30.300 -0.019 0.000 1.211 381 R HN 0.390 nan 8.270 nan 0.000 0.456 382 T N 2.423 116.950 114.554 -0.045 0.000 2.770 382 T HA 0.405 4.762 4.350 0.012 0.000 0.283 382 T C -0.318 174.341 174.700 -0.068 0.000 0.988 382 T CA -0.635 61.426 62.100 -0.064 0.000 0.957 382 T CB 1.286 70.115 68.868 -0.065 0.000 0.930 382 T HN 0.497 nan 8.240 nan 0.000 0.443 383 V N 2.230 122.087 119.914 -0.095 0.000 2.604 383 V HA 0.729 4.856 4.120 0.012 0.000 0.305 383 V C -2.992 173.010 176.094 -0.153 0.000 1.043 383 V CA -3.295 58.943 62.300 -0.103 0.000 0.888 383 V CB 1.423 33.198 31.823 -0.079 0.000 0.995 383 V HN 0.468 nan 8.190 nan 0.000 0.429 384 P HA 0.208 nan 4.420 nan 0.000 0.271 384 P C -0.249 176.945 177.300 -0.175 0.000 1.216 384 P CA -0.199 62.825 63.100 -0.127 0.000 0.771 384 P CB 0.458 32.116 31.700 -0.069 0.000 0.864 385 M N 3.988 123.458 119.600 -0.216 0.000 2.217 385 M HA 0.146 4.633 4.480 0.012 0.000 0.352 385 M C -0.409 175.856 176.300 -0.058 0.000 1.376 385 M CA 0.672 55.818 55.300 -0.258 0.000 1.107 385 M CB -0.001 32.444 32.600 -0.258 0.000 1.723 385 M HN 0.415 nan 8.290 nan 0.000 0.461 386 D N 2.512 122.896 120.400 -0.027 0.000 2.812 386 D HA 0.166 4.813 4.640 0.012 0.000 0.318 386 D C 0.853 177.207 176.300 0.090 0.000 1.234 386 D CA -0.334 53.696 54.000 0.050 0.000 0.989 386 D CB 0.065 40.852 40.800 -0.021 0.000 1.442 386 D HN 0.703 nan 8.370 nan 0.000 0.537 387 H N -1.115 118.049 119.070 0.156 0.000 2.387 387 H HA -0.148 4.416 4.556 0.012 0.000 0.299 387 H C 1.358 176.792 175.328 0.178 0.000 1.099 387 H CA 2.316 58.477 56.048 0.189 0.000 1.315 387 H CB -1.229 28.618 29.762 0.143 0.000 1.380 387 H HN 0.539 nan 8.280 nan 0.000 0.513 388 T N -1.965 112.396 114.554 -0.321 0.000 2.962 388 T HA -0.155 4.202 4.350 0.012 0.000 0.270 388 T C 1.842 176.511 174.700 -0.052 0.000 1.088 388 T CA 0.653 62.664 62.100 -0.148 0.000 1.127 388 T CB -0.931 67.803 68.868 -0.223 0.000 0.883 388 T HN 0.272 nan 8.240 nan 0.000 0.493 389 F N 1.538 121.342 119.950 -0.242 0.000 2.365 389 F HA 0.296 4.830 4.527 0.012 0.000 0.300 389 F C 0.026 175.495 175.800 -0.552 0.000 1.090 389 F CA -0.346 57.393 58.000 -0.435 0.000 1.408 389 F CB -0.090 38.545 39.000 -0.607 0.000 1.060 389 F HN 0.150 nan 8.300 nan 0.000 0.534 390 F N 1.034 121.009 119.950 0.042 0.000 2.363 390 F HA 0.329 4.864 4.527 0.013 0.000 0.366 390 F C -1.815 173.990 175.800 0.008 0.000 1.083 390 F CA -2.024 55.969 58.000 -0.012 0.000 1.176 390 F CB 0.551 39.605 39.000 0.089 0.000 1.432 390 F HN -0.195 nan 8.300 nan 0.000 0.482 391 P HA -0.024 nan 4.420 nan 0.000 0.218 391 P C 0.103 177.462 177.300 0.099 0.000 1.152 391 P CA 0.896 64.037 63.100 0.069 0.000 0.826 391 P CB 0.402 32.102 31.700 0.001 0.000 0.790 392 S N -3.427 112.337 115.700 0.107 0.000 2.688 392 S HA 0.330 4.808 4.470 0.012 0.000 0.275 392 S C -1.165 173.528 174.600 0.155 0.000 1.175 392 S CA -0.931 57.345 58.200 0.127 0.000 0.818 392 S CB 0.014 63.276 63.200 0.104 0.000 1.157 392 S HN -0.060 nan 8.310 nan 0.000 0.482 393 Y N 3.006 123.335 120.300 0.048 0.000 2.852 393 Y HA 0.143 4.700 4.550 0.012 0.000 0.343 393 Y C 1.391 177.319 175.900 0.048 0.000 1.280 393 Y CA 1.012 59.137 58.100 0.041 0.000 1.604 393 Y CB -0.109 38.370 38.460 0.032 0.000 1.216 393 Y HN 0.801 nan 8.280 nan 0.000 0.541 394 R N 2.282 122.538 120.500 -0.406 0.000 3.863 394 R HA -0.265 4.083 4.340 0.012 0.000 0.313 394 R C -0.369 175.858 176.300 -0.122 0.000 1.202 394 R CA 1.191 57.068 56.100 -0.370 0.000 0.852 394 R CB -1.392 28.538 30.300 -0.617 0.000 1.292 394 R HN 0.713 nan 8.270 nan 0.000 0.519 395 K N 1.270 121.654 120.400 -0.027 0.000 2.203 395 K HA 0.383 4.710 4.320 0.012 0.000 0.251 395 K C 0.058 176.641 176.600 -0.027 0.000 0.944 395 K CA -0.083 56.191 56.287 -0.021 0.000 0.829 395 K CB 1.473 33.967 32.500 -0.010 0.000 1.125 395 K HN 0.107 nan 8.250 nan 0.000 0.430 396 T N -0.213 114.233 114.554 -0.179 0.000 2.926 396 T HA 0.333 4.691 4.350 0.012 0.000 0.289 396 T C -0.049 174.299 174.700 -0.587 0.000 1.054 396 T CA -0.885 60.890 62.100 -0.543 0.000 1.015 396 T CB 1.020 69.518 68.868 -0.616 0.000 1.167 396 T HN 0.355 nan 8.240 nan 0.000 0.526 397 L N 1.347 121.991 121.223 -0.965 0.000 2.873 397 L HA 0.430 4.778 4.340 0.012 0.000 0.236 397 L C -0.782 175.900 176.870 -0.312 0.000 1.375 397 L CA -0.076 54.459 54.840 -0.508 0.000 1.239 397 L CB -1.293 40.544 42.059 -0.371 0.000 1.603 397 L HN 0.498 nan 8.230 nan 0.000 0.430 398 L N -0.057 121.015 121.223 -0.252 0.000 2.334 398 L HA 0.563 4.911 4.340 0.012 0.000 0.276 398 L C 0.954 177.777 176.870 -0.079 0.000 1.014 398 L CA -0.790 53.986 54.840 -0.107 0.000 0.815 398 L CB 1.564 43.577 42.059 -0.076 0.000 1.268 398 L HN 0.335 nan 8.230 nan 0.000 0.428 399 G N 1.724 110.495 108.800 -0.047 0.000 2.544 399 G HA2 0.204 4.172 3.960 0.012 0.000 0.242 399 G HA3 0.204 4.172 3.960 0.012 0.000 0.242 399 G C -1.467 173.411 174.900 -0.036 0.000 1.247 399 G CA -0.802 44.275 45.100 -0.038 0.000 0.840 399 G HN 0.522 nan 8.290 nan 0.000 0.578 400 P HA -0.083 nan 4.420 nan 0.000 0.221 400 P C 0.815 178.100 177.300 -0.025 0.000 1.145 400 P CA 1.218 64.303 63.100 -0.025 0.000 0.795 400 P CB 0.437 32.127 31.700 -0.016 0.000 0.775 401 E N -0.820 119.365 120.200 -0.025 0.000 2.498 401 E HA 0.082 4.439 4.350 0.012 0.000 0.203 401 E C 0.269 176.854 176.600 -0.026 0.000 1.013 401 E CA -0.143 56.242 56.400 -0.025 0.000 0.927 401 E CB 0.284 29.969 29.700 -0.025 0.000 1.012 401 E HN 0.454 nan 8.360 nan 0.000 0.482 402 E N 1.049 121.234 120.200 -0.026 0.000 2.319 402 E HA 0.357 4.714 4.350 0.012 0.000 0.268 402 E C -0.318 176.269 176.600 -0.023 0.000 1.050 402 E CA -0.483 55.904 56.400 -0.021 0.000 0.878 402 E CB 1.451 31.142 29.700 -0.015 0.000 1.066 402 E HN 0.038 nan 8.360 nan 0.000 0.406 403 I N -1.016 119.543 120.570 -0.019 0.000 2.828 403 I HA 0.374 4.552 4.170 0.012 0.000 0.302 403 I C -1.212 174.899 176.117 -0.010 0.000 1.101 403 I CA -1.287 60.001 61.300 -0.020 0.000 1.031 403 I CB 1.184 39.166 38.000 -0.031 0.000 1.231 403 I HN 0.291 nan 8.210 nan 0.000 0.427 404 L N 4.881 126.101 121.223 -0.004 0.000 2.281 404 L HA 0.407 4.754 4.340 0.012 0.000 0.285 404 L C 0.213 177.070 176.870 -0.022 0.000 1.074 404 L CA 0.028 54.864 54.840 -0.006 0.000 0.817 404 L CB 1.160 43.225 42.059 0.010 0.000 1.168 404 L HN 0.893 nan 8.230 nan 0.000 0.434 405 L N 3.879 125.083 121.223 -0.031 0.000 2.200 405 L HA 0.412 4.760 4.340 0.012 0.000 0.200 405 L C 0.558 177.406 176.870 -0.037 0.000 1.072 405 L CA 1.303 56.124 54.840 -0.031 0.000 0.787 405 L CB 0.014 42.054 42.059 -0.031 0.000 0.957 405 L HN 0.851 nan 8.230 nan 0.000 0.459 406 S N -1.639 114.026 115.700 -0.058 0.000 2.588 406 S HA 0.654 5.132 4.470 0.012 0.000 0.269 406 S C -0.993 173.543 174.600 -0.108 0.000 1.157 406 S CA -0.743 57.417 58.200 -0.066 0.000 0.824 406 S CB 1.432 64.591 63.200 -0.068 0.000 1.126 406 S HN -0.040 nan 8.310 nan 0.000 0.464 407 I N 1.134 121.638 120.570 -0.110 0.000 2.478 407 I HA 0.445 4.623 4.170 0.012 0.000 0.287 407 I C -0.498 175.540 176.117 -0.132 0.000 1.042 407 I CA -0.100 61.090 61.300 -0.184 0.000 1.067 407 I CB 1.981 39.813 38.000 -0.279 0.000 1.233 407 I HN 0.840 nan 8.210 nan 0.000 0.431 408 E N 7.297 127.400 120.200 -0.162 0.000 2.092 408 E HA 0.461 4.819 4.350 0.012 0.000 0.271 408 E C -0.979 175.553 176.600 -0.113 0.000 0.919 408 E CA -0.562 55.756 56.400 -0.138 0.000 0.760 408 E CB 0.945 30.558 29.700 -0.144 0.000 1.106 408 E HN 0.515 nan 8.360 nan 0.000 0.408 409 I N 7.593 128.141 120.570 -0.036 0.000 2.337 409 I HA 0.215 4.393 4.170 0.012 0.000 0.291 409 I C -1.916 174.215 176.117 0.025 0.000 1.046 409 I CA -2.058 59.275 61.300 0.056 0.000 1.324 409 I CB 0.829 38.967 38.000 0.230 0.000 1.409 409 I HN 0.354 nan 8.210 nan 0.000 0.494 410 P HA 0.076 nan 4.420 nan 0.000 0.275 410 P C -0.942 176.178 177.300 -0.300 0.000 1.228 410 P CA -0.081 62.923 63.100 -0.161 0.000 0.786 410 P CB 0.442 32.068 31.700 -0.123 0.000 0.927 411 Y N 0.002 120.197 120.300 -0.175 0.000 2.550 411 Y HA 0.047 4.604 4.550 0.012 0.000 0.343 411 Y C 1.868 177.580 175.900 -0.313 0.000 1.245 411 Y CA 0.213 58.110 58.100 -0.338 0.000 1.462 411 Y CB 0.391 38.758 38.460 -0.154 0.000 1.340 411 Y HN 0.303 nan 8.280 nan 0.000 0.604 412 S N 2.307 117.901 115.700 -0.177 0.000 2.565 412 S HA 0.384 4.861 4.470 0.012 0.000 0.274 412 S C -0.068 174.452 174.600 -0.134 0.000 1.309 412 S CA -0.764 57.328 58.200 -0.179 0.000 1.043 412 S CB 0.369 63.441 63.200 -0.213 0.000 0.939 412 S HN 0.545 nan 8.310 nan 0.000 0.504 413 R N 1.594 122.008 120.500 -0.143 0.000 2.549 413 R HA 0.369 4.717 4.340 0.012 0.000 0.259 413 R C -0.088 176.103 176.300 -0.181 0.000 1.095 413 R CA -0.939 55.082 56.100 -0.132 0.000 1.148 413 R CB 0.308 30.545 30.300 -0.104 0.000 1.181 413 R HN 0.581 nan 8.270 nan 0.000 0.571 414 E N 1.757 121.870 120.200 -0.145 0.000 2.415 414 E HA -0.074 4.283 4.350 0.012 0.000 0.262 414 E C -0.235 176.242 176.600 -0.205 0.000 1.038 414 E CA 0.556 56.863 56.400 -0.155 0.000 0.921 414 E CB 0.203 29.850 29.700 -0.088 0.000 0.950 414 E HN 0.542 nan 8.360 nan 0.000 0.438 415 D N 0.778 121.015 120.400 -0.272 0.000 3.059 415 D HA -0.212 4.436 4.640 0.012 0.000 0.220 415 D C -0.022 175.952 176.300 -0.544 0.000 1.169 415 D CA 1.199 55.045 54.000 -0.255 0.000 0.902 415 D CB -0.764 40.042 40.800 0.010 0.000 1.116 415 D HN 0.544 nan 8.370 nan 0.000 0.417 416 E N -0.507 119.205 120.200 -0.813 0.000 2.187 416 E HA 0.574 4.932 4.350 0.012 0.000 0.268 416 E C -0.895 175.175 176.600 -0.882 0.000 0.896 416 E CA -0.531 55.477 56.400 -0.653 0.000 0.766 416 E CB 1.098 30.608 29.700 -0.317 0.000 1.142 416 E HN -0.079 nan 8.360 nan 0.000 0.408 417 F N 3.221 123.158 119.950 -0.021 0.000 2.588 417 F HA 0.585 5.120 4.527 0.014 0.000 0.314 417 F C -0.829 175.108 175.800 0.229 0.000 1.069 417 F CA -0.952 57.078 58.000 0.050 0.000 0.931 417 F CB 1.619 40.584 39.000 -0.060 0.000 1.260 417 F HN 0.388 nan 8.300 nan 0.000 0.465 418 F N 0.619 120.725 119.950 0.260 0.000 2.591 418 F HA 0.722 5.256 4.527 0.013 0.000 0.309 418 F C -0.816 175.039 175.800 0.092 0.000 1.098 418 F CA -0.276 57.801 58.000 0.129 0.000 0.937 418 F CB 1.973 40.960 39.000 -0.022 0.000 1.250 418 F HN 0.397 nan 8.300 nan 0.000 0.447 419 S N 2.469 117.864 115.700 -0.507 0.000 2.595 419 S HA 0.946 5.424 4.470 0.012 0.000 0.281 419 S C -1.436 172.634 174.600 -0.884 0.000 1.117 419 S CA -0.625 57.273 58.200 -0.503 0.000 0.873 419 S CB 1.907 64.943 63.200 -0.272 0.000 1.108 419 S HN 0.882 nan 8.310 nan 0.000 0.477 420 A N 1.627 123.925 122.820 -0.869 0.000 2.422 420 A HA 0.906 5.234 4.320 0.012 0.000 0.302 420 A C -1.618 175.328 177.584 -1.063 0.000 1.041 420 A CA -0.520 51.080 52.037 -0.728 0.000 0.708 420 A CB 0.704 19.528 19.000 -0.294 0.000 1.257 420 A HN 0.601 nan 8.150 nan 0.000 0.414 421 F N 0.762 120.438 119.950 -0.456 0.000 2.629 421 F HA 0.716 5.251 4.527 0.013 0.000 0.316 421 F C 0.191 175.654 175.800 -0.560 0.000 1.081 421 F CA -0.566 57.016 58.000 -0.698 0.000 0.954 421 F CB 2.681 40.794 39.000 -1.478 0.000 1.337 421 F HN 0.642 nan 8.300 nan 0.000 0.474 422 K N 0.659 120.950 120.400 -0.183 0.000 2.542 422 K HA 0.363 4.690 4.320 0.012 0.000 0.259 422 K C -1.442 175.349 176.600 0.318 0.000 0.932 422 K CA -1.112 55.234 56.287 0.097 0.000 0.820 422 K CB 2.299 34.854 32.500 0.090 0.000 1.345 422 K HN 0.699 nan 8.250 nan 0.000 0.432 423 Q N 1.094 121.155 119.800 0.435 0.000 2.304 423 Q HA 0.010 4.358 4.340 0.012 0.000 0.301 423 Q C -0.203 175.973 176.000 0.293 0.000 1.063 423 Q CA 0.593 56.612 55.803 0.360 0.000 0.947 423 Q CB 0.662 29.538 28.738 0.230 0.000 1.201 423 Q HN 0.780 nan 8.270 nan 0.000 0.389 424 A N 3.494 126.501 122.820 0.312 0.000 2.684 424 A HA 0.318 4.645 4.320 0.012 0.000 0.288 424 A C -0.657 177.046 177.584 0.198 0.000 1.337 424 A CA 0.291 52.486 52.037 0.265 0.000 0.946 424 A CB -0.166 19.008 19.000 0.289 0.000 1.093 424 A HN 0.628 nan 8.150 nan 0.000 0.543 425 S N -0.607 115.211 115.700 0.197 0.000 2.537 425 S HA 0.755 5.233 4.470 0.012 0.000 0.270 425 S C -0.881 173.793 174.600 0.123 0.000 1.142 425 S CA -0.835 57.450 58.200 0.140 0.000 0.870 425 S CB 1.643 64.927 63.200 0.139 0.000 1.112 425 S HN 0.535 nan 8.310 nan 0.000 0.466 426 R N 0.979 121.522 120.500 0.072 0.000 2.564 426 R HA 0.579 4.926 4.340 0.012 0.000 0.284 426 R C 0.004 176.323 176.300 0.030 0.000 1.031 426 R CA -0.685 55.446 56.100 0.052 0.000 0.904 426 R CB 1.587 31.902 30.300 0.025 0.000 1.199 426 R HN 0.909 nan 8.270 nan 0.000 0.443 427 R N 2.327 122.845 120.500 0.031 0.000 2.568 427 R HA 0.244 4.592 4.340 0.012 0.000 0.254 427 R C -0.822 175.483 176.300 0.009 0.000 0.925 427 R CA 0.093 56.203 56.100 0.018 0.000 1.025 427 R CB 0.907 31.224 30.300 0.027 0.000 1.428 427 R HN 0.589 nan 8.270 nan 0.000 0.573 428 E N 0.727 120.934 120.200 0.012 0.000 2.312 428 E HA 0.168 4.525 4.350 0.012 0.000 0.267 428 E C -0.508 176.094 176.600 0.003 0.000 0.894 428 E CA -0.618 55.786 56.400 0.007 0.000 0.773 428 E CB 1.963 31.673 29.700 0.016 0.000 1.241 428 E HN 0.045 nan 8.360 nan 0.000 0.432 429 D N 1.037 121.436 120.400 -0.002 0.000 2.123 429 D HA -0.167 4.480 4.640 0.012 0.000 0.196 429 D C 0.617 176.923 176.300 0.011 0.000 0.992 429 D CA 1.567 55.560 54.000 -0.010 0.000 0.833 429 D CB 0.256 41.049 40.800 -0.013 0.000 0.954 429 D HN 0.479 nan 8.370 nan 0.000 0.455 430 D N -0.326 120.100 120.400 0.043 0.000 2.881 430 D HA 0.101 4.748 4.640 0.012 0.000 0.325 430 D C 0.213 176.564 176.300 0.085 0.000 1.621 430 D CA -0.312 53.726 54.000 0.063 0.000 0.785 430 D CB -0.719 40.135 40.800 0.090 0.000 1.233 430 D HN 0.330 nan 8.370 nan 0.000 0.447 431 I N -4.806 115.799 120.570 0.059 0.000 3.074 431 I HA 0.817 4.994 4.170 0.012 0.000 0.310 431 I C 0.309 176.451 176.117 0.042 0.000 1.153 431 I CA -0.934 60.398 61.300 0.053 0.000 0.993 431 I CB 2.335 40.356 38.000 0.036 0.000 1.237 431 I HN -0.063 nan 8.210 nan 0.000 0.443 432 A N 1.650 124.493 122.820 0.039 0.000 2.925 432 A HA -0.182 4.145 4.320 0.012 0.000 0.265 432 A C 0.131 177.748 177.584 0.054 0.000 1.419 432 A CA 1.062 53.122 52.037 0.038 0.000 0.807 432 A CB -1.672 17.350 19.000 0.037 0.000 1.043 432 A HN 0.778 nan 8.150 nan 0.000 0.600 433 K N 0.785 121.219 120.400 0.058 0.000 2.483 433 K HA 0.531 4.858 4.320 0.012 0.000 0.256 433 K C -0.390 176.264 176.600 0.090 0.000 0.961 433 K CA -0.407 55.926 56.287 0.077 0.000 0.873 433 K CB 1.424 33.969 32.500 0.074 0.000 1.107 433 K HN 0.303 nan 8.250 nan 0.000 0.432 434 V N 3.259 123.228 119.914 0.091 0.000 2.572 434 V HA 0.209 4.336 4.120 0.012 0.000 0.291 434 V C 0.554 176.825 176.094 0.295 0.000 1.039 434 V CA 0.010 62.407 62.300 0.162 0.000 1.055 434 V CB 1.122 32.981 31.823 0.059 0.000 0.969 434 V HN 0.824 nan 8.190 nan 0.000 0.482 435 T N 4.234 118.955 114.554 0.279 0.000 2.923 435 T HA 0.637 4.994 4.350 0.012 0.000 0.311 435 T C -0.923 173.848 174.700 0.119 0.000 1.183 435 T CA -0.319 61.895 62.100 0.191 0.000 1.020 435 T CB 1.172 70.094 68.868 0.089 0.000 1.165 435 T HN 1.159 nan 8.240 nan 0.000 0.482 436 C N 1.432 120.714 119.300 -0.030 0.000 3.086 436 C HA 1.018 5.485 4.460 0.012 0.000 0.311 436 C C 0.206 175.014 174.990 -0.304 0.000 1.260 436 C CA -0.577 58.297 59.018 -0.239 0.000 1.426 436 C CB 0.865 28.361 27.740 -0.407 0.000 1.826 436 C HN 1.171 nan 8.230 nan 0.000 0.474 437 G N 2.105 110.692 108.800 -0.356 0.000 2.470 437 G HA2 0.710 4.677 3.960 0.012 0.000 0.320 437 G HA3 0.710 4.677 3.960 0.012 0.000 0.320 437 G C -1.121 173.388 174.900 -0.652 0.000 1.245 437 G CA -0.662 44.172 45.100 -0.444 0.000 0.935 437 G HN 0.859 nan 8.290 nan 0.000 0.476 438 M N 1.997 120.924 119.600 -1.122 0.000 2.263 438 M HA 0.477 4.964 4.480 0.012 0.000 0.295 438 M C -0.416 175.165 176.300 -1.197 0.000 1.028 438 M CA -0.629 53.995 55.300 -1.127 0.000 0.921 438 M CB 3.187 34.870 32.600 -1.528 0.000 1.601 438 M HN 0.448 nan 8.290 nan 0.000 0.440 439 R N 1.956 122.180 120.500 -0.460 0.000 2.628 439 R HA 0.834 5.181 4.340 0.012 0.000 0.288 439 R C -2.079 174.332 176.300 0.185 0.000 0.980 439 R CA -0.626 55.469 56.100 -0.008 0.000 0.891 439 R CB 2.648 33.054 30.300 0.176 0.000 1.188 439 R HN 0.600 nan 8.270 nan 0.000 0.450 440 V N 5.613 125.644 119.914 0.196 0.000 2.709 440 V HA 0.571 4.698 4.120 0.012 0.000 0.308 440 V C -1.655 174.245 176.094 -0.322 0.000 1.062 440 V CA -0.866 61.372 62.300 -0.104 0.000 0.901 440 V CB 1.977 33.565 31.823 -0.392 0.000 1.003 440 V HN 0.677 nan 8.190 nan 0.000 0.425 441 L N 6.796 127.801 121.223 -0.364 0.000 2.333 441 L HA 0.702 5.049 4.340 0.012 0.000 0.280 441 L C -1.123 175.511 176.870 -0.393 0.000 1.004 441 L CA 0.085 54.725 54.840 -0.333 0.000 0.820 441 L CB 1.487 43.454 42.059 -0.153 0.000 1.247 441 L HN 0.580 nan 8.230 nan 0.000 0.416 442 F N 2.537 122.453 119.950 -0.058 0.000 2.403 442 F HA 0.466 5.000 4.527 0.012 0.000 0.326 442 F C 0.708 176.476 175.800 -0.053 0.000 1.081 442 F CA -0.698 57.273 58.000 -0.049 0.000 1.041 442 F CB 0.873 39.852 39.000 -0.035 0.000 1.234 442 F HN 0.400 nan 8.300 nan 0.000 0.503 443 Q N 1.941 121.834 119.800 0.156 0.000 2.361 443 Q HA 0.094 4.441 4.340 0.012 0.000 0.276 443 Q C -2.282 173.760 176.000 0.070 0.000 1.022 443 Q CA -1.570 54.276 55.803 0.071 0.000 0.898 443 Q CB 0.033 28.792 28.738 0.035 0.000 1.246 443 Q HN 0.172 nan 8.270 nan 0.000 0.410 444 P HA -0.094 nan 4.420 nan 0.000 0.255 444 P C 0.474 177.792 177.300 0.029 0.000 1.161 444 P CA 1.338 64.455 63.100 0.029 0.000 0.768 444 P CB -0.054 31.656 31.700 0.017 0.000 0.746 445 G N 2.240 111.057 108.800 0.028 0.000 2.160 445 G HA2 -0.215 3.753 3.960 0.012 0.000 0.251 445 G HA3 -0.215 3.753 3.960 0.012 0.000 0.251 445 G C 0.301 175.199 174.900 -0.002 0.000 1.008 445 G CA 0.392 45.501 45.100 0.015 0.000 0.724 445 G HN 0.775 nan 8.290 nan 0.000 0.514 446 S N -1.876 113.812 115.700 -0.020 0.000 2.810 446 S HA 0.817 5.294 4.470 0.012 0.000 0.315 446 S C 0.579 174.999 174.600 -0.300 0.000 1.138 446 S CA -0.501 57.654 58.200 -0.075 0.000 0.889 446 S CB 1.583 64.764 63.200 -0.031 0.000 1.236 446 S HN 0.203 nan 8.310 nan 0.000 0.548 447 M N 0.627 120.016 119.600 -0.352 0.000 2.576 447 M HA 0.310 4.797 4.480 0.012 0.000 0.322 447 M C 0.181 176.225 176.300 -0.427 0.000 1.184 447 M CA -0.007 54.885 55.300 -0.680 0.000 0.967 447 M CB 0.464 32.908 32.600 -0.259 0.000 1.372 447 M HN 0.670 nan 8.290 nan 0.000 0.509 448 Q N 1.805 121.348 119.800 -0.430 0.000 2.303 448 Q HA 0.343 4.690 4.340 0.012 0.000 0.257 448 Q C -0.792 175.295 176.000 0.144 0.000 0.941 448 Q CA -0.386 55.110 55.803 -0.510 0.000 0.931 448 Q CB 1.564 29.835 28.738 -0.779 0.000 1.215 448 Q HN 0.103 nan 8.270 nan 0.000 0.437 449 V N 5.390 125.431 119.914 0.211 0.000 2.529 449 V HA -0.044 4.083 4.120 0.012 0.000 0.292 449 V C 1.084 177.229 176.094 0.084 0.000 1.028 449 V CA 0.631 63.052 62.300 0.201 0.000 1.074 449 V CB 0.997 32.977 31.823 0.262 0.000 0.958 449 V HN 0.865 nan 8.190 nan 0.000 0.481 450 K N 3.588 124.005 120.400 0.029 0.000 2.262 450 K HA 0.233 4.561 4.320 0.012 0.000 0.200 450 K C 0.392 177.001 176.600 0.015 0.000 1.058 450 K CA 0.438 56.737 56.287 0.020 0.000 0.974 450 K CB 0.565 33.071 32.500 0.009 0.000 0.910 450 K HN 0.814 nan 8.250 nan 0.000 0.484 451 E N 0.422 120.614 120.200 -0.015 0.000 2.356 451 E HA 0.363 4.721 4.350 0.012 0.000 0.275 451 E C -1.948 174.667 176.600 0.026 0.000 0.904 451 E CA -0.849 55.558 56.400 0.011 0.000 0.757 451 E CB 2.450 32.151 29.700 0.002 0.000 1.232 451 E HN -0.021 nan 8.360 nan 0.000 0.442 452 L N 1.487 122.760 121.223 0.084 0.000 2.464 452 L HA 0.777 5.124 4.340 0.012 0.000 0.266 452 L C -1.927 175.020 176.870 0.128 0.000 0.965 452 L CA -0.336 54.594 54.840 0.149 0.000 0.833 452 L CB 2.016 44.222 42.059 0.245 0.000 1.296 452 L HN 0.678 nan 8.230 nan 0.000 0.405 453 A N 5.713 128.606 122.820 0.122 0.000 2.381 453 A HA 0.836 5.163 4.320 0.012 0.000 0.299 453 A C -1.809 175.791 177.584 0.026 0.000 1.049 453 A CA -0.388 51.698 52.037 0.081 0.000 0.715 453 A CB 1.096 20.143 19.000 0.078 0.000 1.222 453 A HN 0.623 nan 8.150 nan 0.000 0.428 454 L N 2.022 123.269 121.223 0.040 0.000 2.372 454 L HA 0.511 4.858 4.340 0.012 0.000 0.274 454 L C -0.973 175.882 176.870 -0.024 0.000 0.988 454 L CA -0.454 54.366 54.840 -0.034 0.000 0.833 454 L CB 1.709 43.841 42.059 0.122 0.000 1.236 454 L HN 0.692 nan 8.230 nan 0.000 0.410 455 C N 2.225 121.416 119.300 -0.182 0.000 2.507 455 C HA 0.711 5.178 4.460 0.012 0.000 0.319 455 C C -0.651 174.213 174.990 -0.210 0.000 1.208 455 C CA -0.923 58.064 59.018 -0.050 0.000 1.619 455 C CB 1.150 28.903 27.740 0.021 0.000 2.230 455 C HN 0.552 nan 8.230 nan 0.000 0.492 456 Y N 0.500 120.832 120.300 0.054 0.000 2.442 456 Y HA 0.606 5.163 4.550 0.011 0.000 0.344 456 Y C 0.643 176.564 175.900 0.034 0.000 0.976 456 Y CA -0.140 57.993 58.100 0.055 0.000 1.040 456 Y CB 1.832 40.325 38.460 0.056 0.000 1.228 456 Y HN 0.871 nan 8.280 nan 0.000 0.451 457 G N -0.049 108.856 108.800 0.176 0.000 2.462 457 G HA2 0.461 4.428 3.960 0.012 0.000 0.319 457 G HA3 0.461 4.428 3.960 0.012 0.000 0.319 457 G C 0.623 175.596 174.900 0.122 0.000 1.171 457 G CA -0.419 44.742 45.100 0.101 0.000 0.920 457 G HN 1.295 nan 8.290 nan 0.000 0.499 458 G N -0.203 108.643 108.800 0.076 0.000 2.143 458 G HA2 -0.221 3.746 3.960 0.012 0.000 0.248 458 G HA3 -0.221 3.746 3.960 0.012 0.000 0.248 458 G C 0.849 175.770 174.900 0.036 0.000 0.991 458 G CA 0.788 45.924 45.100 0.060 0.000 0.689 458 G HN 0.500 nan 8.290 nan 0.000 0.522 459 M N -0.627 118.994 119.600 0.035 0.000 2.306 459 M HA 0.654 5.142 4.480 0.012 0.000 0.292 459 M C 0.860 177.158 176.300 -0.002 0.000 1.018 459 M CA 0.641 55.934 55.300 -0.011 0.000 1.007 459 M CB 0.118 32.687 32.600 -0.052 0.000 1.510 459 M HN 1.199 nan 8.290 nan 0.000 0.537 460 A N 0.399 123.233 122.820 0.024 0.000 2.457 460 A HA 0.435 4.762 4.320 0.012 0.000 0.305 460 A C -0.487 177.129 177.584 0.055 0.000 1.110 460 A CA -0.162 51.893 52.037 0.031 0.000 0.616 460 A CB -0.076 18.948 19.000 0.041 0.000 1.371 460 A HN 0.267 nan 8.150 nan 0.000 0.525 461 D N -0.022 120.421 120.400 0.072 0.000 2.336 461 D HA 0.097 4.744 4.640 0.012 0.000 0.229 461 D C 0.451 176.869 176.300 0.196 0.000 1.061 461 D CA 0.554 54.638 54.000 0.139 0.000 0.875 461 D CB -0.077 40.790 40.800 0.112 0.000 0.904 461 D HN 0.721 nan 8.370 nan 0.000 0.525 462 R N -2.136 118.426 120.500 0.104 0.000 2.728 462 R HA 0.329 4.676 4.340 0.012 0.000 0.274 462 R C -1.242 175.055 176.300 -0.005 0.000 1.030 462 R CA -0.814 55.306 56.100 0.034 0.000 0.876 462 R CB -0.221 30.133 30.300 0.089 0.000 1.259 462 R HN -0.251 nan 8.270 nan 0.000 0.468 463 T N 2.551 117.020 114.554 -0.142 0.000 2.867 463 T HA 0.312 4.669 4.350 0.012 0.000 0.297 463 T C 0.503 175.259 174.700 0.094 0.000 0.989 463 T CA 0.065 62.117 62.100 -0.079 0.000 1.159 463 T CB -0.272 68.433 68.868 -0.272 0.000 0.928 463 T HN 0.430 nan 8.240 nan 0.000 0.538 464 I N -0.749 119.907 120.570 0.143 0.000 2.892 464 I HA 0.818 4.995 4.170 0.012 0.000 0.306 464 I C -0.313 175.924 176.117 0.201 0.000 1.078 464 I CA -1.019 60.389 61.300 0.180 0.000 1.032 464 I CB 2.457 40.538 38.000 0.136 0.000 1.229 464 I HN 0.444 nan 8.210 nan 0.000 0.435 465 S N 2.567 118.378 115.700 0.185 0.000 2.472 465 S HA 0.735 5.212 4.470 0.012 0.000 0.303 465 S C 0.128 174.794 174.600 0.110 0.000 1.099 465 S CA -0.468 57.827 58.200 0.158 0.000 1.077 465 S CB 1.534 64.827 63.200 0.154 0.000 1.031 465 S HN 0.911 nan 8.310 nan 0.000 0.487 466 A N 5.883 128.783 122.820 0.134 0.000 3.118 466 A HA 0.343 4.670 4.320 0.012 0.000 0.256 466 A C 1.193 178.798 177.584 0.035 0.000 1.667 466 A CA -0.278 51.808 52.037 0.083 0.000 1.338 466 A CB -0.873 18.201 19.000 0.124 0.000 1.127 466 A HN 0.930 nan 8.150 nan 0.000 0.634 467 L N 0.062 121.283 121.223 -0.004 0.000 2.046 467 L HA -0.196 4.152 4.340 0.012 0.000 0.208 467 L C 2.693 179.551 176.870 -0.021 0.000 1.077 467 L CA 1.875 56.696 54.840 -0.030 0.000 0.747 467 L CB -0.311 41.672 42.059 -0.126 0.000 0.896 467 L HN 0.762 nan 8.230 nan 0.000 0.432 468 K N -0.013 120.370 120.400 -0.029 0.000 2.020 468 K HA -0.223 4.104 4.320 0.012 0.000 0.212 468 K C 1.941 178.532 176.600 -0.015 0.000 1.050 468 K CA 2.308 58.583 56.287 -0.021 0.000 0.929 468 K CB -0.229 32.256 32.500 -0.025 0.000 0.714 468 K HN 0.213 nan 8.250 nan 0.000 0.443 469 T N 0.492 115.033 114.554 -0.021 0.000 2.708 469 T HA -0.152 4.206 4.350 0.012 0.000 0.266 469 T C 1.985 176.677 174.700 -0.013 0.000 1.037 469 T CA 2.190 64.270 62.100 -0.033 0.000 1.146 469 T CB -0.619 68.213 68.868 -0.061 0.000 0.865 469 T HN 0.646 nan 8.240 nan 0.000 0.435 470 T N 0.225 114.787 114.554 0.014 0.000 2.857 470 T HA -0.086 4.272 4.350 0.012 0.000 0.266 470 T C 2.016 176.750 174.700 0.057 0.000 1.048 470 T CA 1.116 63.247 62.100 0.052 0.000 1.139 470 T CB -0.388 68.529 68.868 0.081 0.000 0.874 470 T HN 0.146 nan 8.240 nan 0.000 0.455 471 Q N 2.377 122.200 119.800 0.038 0.000 2.152 471 Q HA -0.131 4.216 4.340 0.012 0.000 0.206 471 Q C 2.147 178.172 176.000 0.041 0.000 0.985 471 Q CA 2.162 57.987 55.803 0.038 0.000 0.863 471 Q CB -0.496 28.255 28.738 0.022 0.000 0.904 471 Q HN 0.788 nan 8.270 nan 0.000 0.422 472 K N -0.962 119.457 120.400 0.031 0.000 2.362 472 K HA -0.124 4.204 4.320 0.012 0.000 0.200 472 K C 1.412 178.044 176.600 0.052 0.000 1.046 472 K CA 1.158 57.464 56.287 0.032 0.000 0.952 472 K CB 0.112 32.620 32.500 0.013 0.000 0.753 472 K HN 0.081 nan 8.250 nan 0.000 0.466 473 Q N 0.597 120.438 119.800 0.069 0.000 2.392 473 Q HA 0.174 4.522 4.340 0.012 0.000 0.203 473 Q C 0.024 176.101 176.000 0.130 0.000 0.917 473 Q CA 0.215 56.081 55.803 0.106 0.000 0.939 473 Q CB 0.141 28.960 28.738 0.135 0.000 1.063 473 Q HN 0.367 nan 8.270 nan 0.000 0.516 474 L N 1.734 123.019 121.223 0.102 0.000 2.490 474 L HA -0.043 4.305 4.340 0.012 0.000 0.274 474 L C 1.116 178.043 176.870 0.095 0.000 1.201 474 L CA 0.591 55.488 54.840 0.095 0.000 0.869 474 L CB 0.121 42.224 42.059 0.073 0.000 1.123 474 L HN 0.336 nan 8.230 nan 0.000 0.484 475 S N 0.428 116.180 115.700 0.086 0.000 3.146 475 S HA -0.226 4.251 4.470 0.012 0.000 0.285 475 S C 0.151 174.819 174.600 0.112 0.000 1.293 475 S CA 1.276 59.521 58.200 0.074 0.000 1.137 475 S CB -1.360 61.890 63.200 0.084 0.000 1.357 475 S HN 0.712 nan 8.310 nan 0.000 0.678 476 K N 0.611 121.102 120.400 0.152 0.000 2.098 476 K HA 0.763 5.090 4.320 0.012 0.000 0.257 476 K C -0.051 176.693 176.600 0.239 0.000 0.999 476 K CA -0.457 55.977 56.287 0.245 0.000 0.924 476 K CB 0.185 32.813 32.500 0.213 0.000 1.028 476 K HN 0.231 nan 8.250 nan 0.000 0.466 477 F N 0.933 121.008 119.950 0.209 0.000 2.379 477 F HA 0.194 4.728 4.527 0.012 0.000 0.332 477 F C 0.334 176.328 175.800 0.322 0.000 1.096 477 F CA -0.439 57.709 58.000 0.247 0.000 1.105 477 F CB 0.780 39.870 39.000 0.150 0.000 1.189 477 F HN 0.405 nan 8.300 nan 0.000 0.515 478 W N 7.022 128.494 121.300 0.285 0.000 2.160 478 W HA 0.064 4.730 4.660 0.011 0.000 0.464 478 W C -0.729 175.962 176.519 0.287 0.000 0.914 478 W CA -0.015 57.504 57.345 0.290 0.000 1.742 478 W CB -0.499 29.067 29.460 0.177 0.000 1.780 478 W HN 0.717 nan 8.180 nan 0.000 0.307 479 N N 0.069 118.914 118.700 0.242 0.000 3.278 479 N HA 0.089 4.836 4.740 0.012 0.000 0.307 479 N C 0.561 176.151 175.510 0.134 0.000 1.551 479 N CA -0.526 52.666 53.050 0.236 0.000 0.794 479 N CB 0.196 38.793 38.487 0.183 0.000 1.770 479 N HN -0.022 nan 8.380 nan 0.000 0.612 480 E N 0.010 120.272 120.200 0.105 0.000 2.171 480 E HA -0.220 4.138 4.350 0.012 0.000 0.197 480 E C 1.316 177.876 176.600 -0.067 0.000 0.997 480 E CA 1.708 58.100 56.400 -0.012 0.000 0.810 480 E CB -0.001 29.714 29.700 0.025 0.000 0.738 480 E HN 0.524 nan 8.360 nan 0.000 0.467 481 K N 0.123 120.514 120.400 -0.015 0.000 2.097 481 K HA -0.026 4.301 4.320 0.012 0.000 0.205 481 K C 2.130 178.706 176.600 -0.039 0.000 1.050 481 K CA 1.223 57.500 56.287 -0.018 0.000 0.938 481 K CB -0.554 31.957 32.500 0.018 0.000 0.718 481 K HN 0.326 nan 8.250 nan 0.000 0.442 482 L N 0.128 121.330 121.223 -0.036 0.000 2.017 482 L HA -0.108 4.240 4.340 0.012 0.000 0.208 482 L C 2.089 178.873 176.870 -0.143 0.000 1.073 482 L CA 1.191 55.991 54.840 -0.065 0.000 0.745 482 L CB -0.435 41.589 42.059 -0.058 0.000 0.894 482 L HN 0.268 nan 8.230 nan 0.000 0.432 483 L N -0.013 121.051 121.223 -0.266 0.000 1.990 483 L HA -0.308 4.039 4.340 0.012 0.000 0.213 483 L C 2.547 179.322 176.870 -0.159 0.000 1.072 483 L CA 1.971 56.634 54.840 -0.294 0.000 0.755 483 L CB -0.780 40.852 42.059 -0.711 0.000 0.889 483 L HN 0.403 nan 8.230 nan 0.000 0.432 484 Q N -0.727 118.983 119.800 -0.149 0.000 2.061 484 Q HA -0.229 4.118 4.340 0.012 0.000 0.204 484 Q C 1.881 177.820 176.000 -0.102 0.000 0.984 484 Q CA 1.938 57.674 55.803 -0.111 0.000 0.846 484 Q CB -0.312 28.374 28.738 -0.086 0.000 0.902 484 Q HN 0.607 nan 8.270 nan 0.000 0.421 485 D N -0.012 120.332 120.400 -0.093 0.000 2.117 485 D HA -0.104 4.543 4.640 0.012 0.000 0.198 485 D C 2.031 178.256 176.300 -0.125 0.000 0.982 485 D CA 0.741 54.690 54.000 -0.084 0.000 0.828 485 D CB -0.231 40.537 40.800 -0.053 0.000 0.967 485 D HN 0.017 nan 8.370 nan 0.000 0.464 486 V N 0.489 120.291 119.914 -0.188 0.000 2.295 486 V HA -0.266 3.861 4.120 0.012 0.000 0.246 486 V C 2.659 178.578 176.094 -0.291 0.000 1.049 486 V CA 1.279 63.380 62.300 -0.332 0.000 1.024 486 V CB -0.490 30.899 31.823 -0.723 0.000 0.648 486 V HN 0.303 nan 8.190 nan 0.000 0.447 487 C N 0.189 119.362 119.300 -0.211 0.000 2.413 487 C HA -0.140 4.327 4.460 0.012 0.000 0.276 487 C C 3.107 178.025 174.990 -0.121 0.000 1.236 487 C CA 0.887 59.824 59.018 -0.135 0.000 1.735 487 C CB -1.361 26.328 27.740 -0.085 0.000 2.031 487 C HN 0.643 nan 8.230 nan 0.000 0.474 488 A N 0.572 123.326 122.820 -0.109 0.000 1.940 488 A HA 0.011 4.339 4.320 0.012 0.000 0.219 488 A C 2.374 179.904 177.584 -0.091 0.000 1.176 488 A CA 2.198 54.182 52.037 -0.089 0.000 0.631 488 A CB -1.174 17.781 19.000 -0.074 0.000 0.814 488 A HN 0.575 nan 8.150 nan 0.000 0.446 489 G N -0.309 108.428 108.800 -0.104 0.000 2.404 489 G HA2 -0.110 3.857 3.960 0.012 0.000 0.215 489 G HA3 -0.110 3.857 3.960 0.012 0.000 0.215 489 G C 1.562 176.399 174.900 -0.105 0.000 1.174 489 G CA 0.957 46.000 45.100 -0.096 0.000 0.780 489 G HN 0.426 nan 8.290 nan 0.000 0.537 490 L N 0.743 121.886 121.223 -0.134 0.000 2.046 490 L HA -0.044 4.303 4.340 0.012 0.000 0.208 490 L C 3.430 180.212 176.870 -0.147 0.000 1.077 490 L CA 0.994 55.745 54.840 -0.149 0.000 0.747 490 L CB -0.468 41.494 42.059 -0.162 0.000 0.896 490 L HN 0.298 nan 8.230 nan 0.000 0.432 491 A N -0.319 122.427 122.820 -0.124 0.000 1.908 491 A HA -0.276 4.051 4.320 0.012 0.000 0.218 491 A C 2.271 179.798 177.584 -0.095 0.000 1.181 491 A CA 2.099 54.070 52.037 -0.110 0.000 0.627 491 A CB -0.480 18.465 19.000 -0.092 0.000 0.818 491 A HN 0.498 nan 8.150 nan 0.000 0.445 492 E N -0.746 119.403 120.200 -0.085 0.000 2.021 492 E HA -0.194 4.163 4.350 0.012 0.000 0.189 492 E C 2.096 178.654 176.600 -0.069 0.000 0.980 492 E CA 1.062 57.421 56.400 -0.069 0.000 0.803 492 E CB -0.185 29.480 29.700 -0.058 0.000 0.766 492 E HN 0.712 nan 8.360 nan 0.000 0.449 493 E N 0.167 120.323 120.200 -0.074 0.000 2.118 493 E HA -0.161 4.197 4.350 0.012 0.000 0.195 493 E C 1.710 178.264 176.600 -0.077 0.000 0.992 493 E CA 1.034 57.395 56.400 -0.065 0.000 0.804 493 E CB 0.060 29.724 29.700 -0.059 0.000 0.741 493 E HN 0.290 nan 8.360 nan 0.000 0.458 494 L N 1.308 122.462 121.223 -0.115 0.000 2.628 494 L HA 0.181 4.528 4.340 0.012 0.000 0.229 494 L C 0.612 177.410 176.870 -0.119 0.000 1.137 494 L CA -0.369 54.386 54.840 -0.142 0.000 0.909 494 L CB 0.031 41.935 42.059 -0.258 0.000 1.137 494 L HN 0.030 nan 8.230 nan 0.000 0.470 495 S N 1.211 116.856 115.700 -0.093 0.000 2.552 495 S HA 0.298 4.775 4.470 0.012 0.000 0.289 495 S C -0.271 174.291 174.600 -0.063 0.000 1.304 495 S CA -0.224 57.930 58.200 -0.077 0.000 1.063 495 S CB 0.636 63.799 63.200 -0.061 0.000 0.848 495 S HN 0.192 nan 8.310 nan 0.000 0.499 496 L N 2.850 124.038 121.223 -0.058 0.000 2.334 496 L HA 0.457 4.805 4.340 0.012 0.000 0.276 496 L C 0.587 177.436 176.870 -0.034 0.000 1.014 496 L CA -0.798 54.016 54.840 -0.045 0.000 0.815 496 L CB 1.991 44.023 42.059 -0.045 0.000 1.268 496 L HN 0.920 nan 8.230 nan 0.000 0.428 497 S N 1.179 116.862 115.700 -0.028 0.000 2.585 497 S HA 0.232 4.710 4.470 0.012 0.000 0.273 497 S C -1.963 172.625 174.600 -0.020 0.000 1.339 497 S CA -1.102 57.084 58.200 -0.023 0.000 1.028 497 S CB 0.777 63.965 63.200 -0.020 0.000 0.906 497 S HN 0.429 nan 8.310 nan 0.000 0.528 498 P HA -0.163 nan 4.420 nan 0.000 0.217 498 P C 0.771 178.064 177.300 -0.012 0.000 1.148 498 P CA 1.456 64.548 63.100 -0.014 0.000 0.834 498 P CB -0.101 31.591 31.700 -0.013 0.000 0.783 499 D N -1.752 118.640 120.400 -0.014 0.000 2.342 499 D HA 0.123 4.770 4.640 0.012 0.000 0.221 499 D C 0.373 176.664 176.300 -0.016 0.000 1.101 499 D CA -0.255 53.736 54.000 -0.014 0.000 0.837 499 D CB -0.281 40.511 40.800 -0.014 0.000 0.938 499 D HN 0.001 nan 8.370 nan 0.000 0.508 500 A N 1.936 124.746 122.820 -0.016 0.000 2.531 500 A HA 0.289 4.617 4.320 0.012 0.000 0.236 500 A C -2.179 175.395 177.584 -0.017 0.000 1.062 500 A CA -0.773 51.253 52.037 -0.019 0.000 0.760 500 A CB -0.274 18.715 19.000 -0.020 0.000 0.995 500 A HN 0.055 nan 8.150 nan 0.000 0.501 501 P HA 0.317 nan 4.420 nan 0.000 0.264 501 P C 1.030 178.324 177.300 -0.010 0.000 1.193 501 P CA 1.538 64.624 63.100 -0.023 0.000 0.763 501 P CB 0.737 32.412 31.700 -0.042 0.000 0.810 502 G N 1.945 110.743 108.800 -0.003 0.000 2.232 502 G HA2 -0.034 3.933 3.960 0.012 0.000 0.226 502 G HA3 -0.034 3.933 3.960 0.012 0.000 0.226 502 G C 0.717 175.630 174.900 0.020 0.000 0.996 502 G CA 0.182 45.288 45.100 0.011 0.000 0.626 502 G HN 0.960 nan 8.290 nan 0.000 0.509 503 G N 0.267 109.075 108.800 0.013 0.000 2.582 503 G HA2 -0.098 3.869 3.960 0.012 0.000 0.288 503 G HA3 -0.098 3.869 3.960 0.012 0.000 0.288 503 G C 0.860 175.784 174.900 0.040 0.000 1.247 503 G CA 1.168 46.279 45.100 0.019 0.000 0.972 503 G HN 1.765 nan 8.290 nan 0.000 0.557 504 M N -0.667 118.968 119.600 0.058 0.000 2.253 504 M HA -0.205 4.282 4.480 0.012 0.000 0.199 504 M C 1.425 177.787 176.300 0.104 0.000 0.342 504 M CA 0.566 55.938 55.300 0.119 0.000 0.417 504 M CB -1.245 31.480 32.600 0.208 0.000 1.338 504 M HN 0.496 nan 8.290 nan 0.000 0.920 505 I N 0.057 120.657 120.570 0.049 0.000 2.142 505 I HA -0.246 3.932 4.170 0.012 0.000 0.240 505 I C 2.327 178.450 176.117 0.009 0.000 1.078 505 I CA 2.429 63.737 61.300 0.013 0.000 1.343 505 I CB -1.004 36.996 38.000 -0.001 0.000 1.046 505 I HN 0.590 nan 8.210 nan 0.000 0.405 506 E N 0.840 121.059 120.200 0.033 0.000 2.031 506 E HA -0.289 4.068 4.350 0.012 0.000 0.193 506 E C 2.417 179.059 176.600 0.070 0.000 0.994 506 E CA 1.335 57.754 56.400 0.032 0.000 0.800 506 E CB -0.367 29.353 29.700 0.033 0.000 0.752 506 E HN 0.256 nan 8.360 nan 0.000 0.447 507 F N 1.998 121.915 119.950 -0.055 0.000 2.065 507 F HA -0.195 4.338 4.527 0.011 0.000 0.298 507 F C 2.317 178.064 175.800 -0.089 0.000 1.112 507 F CA 1.918 59.880 58.000 -0.062 0.000 1.212 507 F CB -0.357 38.618 39.000 -0.042 0.000 0.975 507 F HN -0.056 nan 8.300 nan 0.000 0.476 508 R N -0.121 120.251 120.500 -0.213 0.000 2.073 508 R HA -0.132 4.216 4.340 0.012 0.000 0.234 508 R C 2.346 178.469 176.300 -0.296 0.000 1.134 508 R CA 1.654 57.551 56.100 -0.338 0.000 0.952 508 R CB -0.427 29.770 30.300 -0.171 0.000 0.850 508 R HN 0.290 nan 8.270 nan 0.000 0.433 509 R N -0.225 120.160 120.500 -0.192 0.000 2.096 509 R HA -0.112 4.235 4.340 0.012 0.000 0.240 509 R C 2.350 178.533 176.300 -0.195 0.000 1.139 509 R CA 2.053 58.045 56.100 -0.180 0.000 0.952 509 R CB -0.593 29.637 30.300 -0.117 0.000 0.854 509 R HN 0.195 nan 8.270 nan 0.000 0.436 510 T N 1.474 115.925 114.554 -0.172 0.000 2.720 510 T HA -0.097 4.260 4.350 0.012 0.000 0.268 510 T C 1.838 176.380 174.700 -0.263 0.000 1.037 510 T CA 1.084 63.091 62.100 -0.155 0.000 1.144 510 T CB -0.139 68.693 68.868 -0.061 0.000 0.864 510 T HN 0.128 nan 8.240 nan 0.000 0.444 511 L N 1.183 122.130 121.223 -0.460 0.000 2.046 511 L HA -0.133 4.214 4.340 0.012 0.000 0.208 511 L C 3.142 179.620 176.870 -0.652 0.000 1.077 511 L CA 1.767 56.141 54.840 -0.776 0.000 0.747 511 L CB -1.321 40.104 42.059 -1.057 0.000 0.896 511 L HN 0.474 nan 8.230 nan 0.000 0.432 512 T N -1.520 112.814 114.554 -0.367 0.000 2.699 512 T HA -0.216 4.142 4.350 0.012 0.000 0.268 512 T C 1.807 176.539 174.700 0.053 0.000 1.036 512 T CA 1.291 63.309 62.100 -0.137 0.000 1.147 512 T CB -0.566 68.032 68.868 -0.449 0.000 0.862 512 T HN 0.245 nan 8.240 nan 0.000 0.446 513 L N 0.671 121.869 121.223 -0.041 0.000 2.072 513 L HA 0.018 4.365 4.340 0.012 0.000 0.205 513 L C 3.186 180.145 176.870 0.148 0.000 1.079 513 L CA 1.276 56.154 54.840 0.063 0.000 0.752 513 L CB -0.802 41.240 42.059 -0.028 0.000 0.906 513 L HN 0.305 nan 8.230 nan 0.000 0.436 514 S N -0.160 115.553 115.700 0.021 0.000 2.383 514 S HA -0.077 4.401 4.470 0.012 0.000 0.227 514 S C 1.885 176.605 174.600 0.201 0.000 1.026 514 S CA 1.190 59.447 58.200 0.096 0.000 0.981 514 S CB -0.310 62.875 63.200 -0.026 0.000 0.818 514 S HN 0.278 nan 8.310 nan 0.000 0.472 515 F N 0.243 120.194 119.950 0.002 0.000 2.102 515 F HA -0.129 4.404 4.527 0.011 0.000 0.298 515 F C 2.197 178.027 175.800 0.049 0.000 1.105 515 F CA 0.833 58.722 58.000 -0.185 0.000 1.239 515 F CB -0.350 38.652 39.000 0.003 0.000 0.991 515 F HN 0.195 nan 8.300 nan 0.000 0.474 516 F N 0.437 120.613 119.950 0.377 0.000 2.161 516 F HA -0.281 4.254 4.527 0.013 0.000 0.300 516 F C 2.160 178.232 175.800 0.453 0.000 1.089 516 F CA 1.157 59.415 58.000 0.429 0.000 1.282 516 F CB -0.733 38.480 39.000 0.356 0.000 1.010 516 F HN -0.064 nan 8.300 nan 0.000 0.485 517 F N 1.544 121.595 119.950 0.169 0.000 2.095 517 F HA -0.189 4.343 4.527 0.008 0.000 0.298 517 F C 2.259 178.106 175.800 0.078 0.000 1.104 517 F CA 1.910 59.959 58.000 0.082 0.000 1.232 517 F CB -0.748 38.299 39.000 0.079 0.000 0.987 517 F HN -0.113 nan 8.300 nan 0.000 0.475 518 K N -0.890 119.486 120.400 -0.041 0.000 2.063 518 K HA -0.228 4.099 4.320 0.012 0.000 0.208 518 K C 2.137 178.763 176.600 0.043 0.000 1.048 518 K CA 1.794 57.981 56.287 -0.166 0.000 0.928 518 K CB -0.814 31.450 32.500 -0.394 0.000 0.713 518 K HN 0.302 nan 8.250 nan 0.000 0.442 519 F N 1.248 121.209 119.950 0.018 0.000 2.095 519 F HA -0.282 4.252 4.527 0.012 0.000 0.298 519 F C 2.276 178.081 175.800 0.008 0.000 1.104 519 F CA 1.313 59.366 58.000 0.088 0.000 1.232 519 F CB -0.851 38.208 39.000 0.098 0.000 0.987 519 F HN 0.061 nan 8.300 nan 0.000 0.475 520 Y N 0.758 120.842 120.300 -0.360 0.000 2.081 520 Y HA -0.279 4.278 4.550 0.010 0.000 0.280 520 Y C 2.106 177.952 175.900 -0.090 0.000 1.163 520 Y CA 2.370 60.322 58.100 -0.247 0.000 1.135 520 Y CB -0.752 37.460 38.460 -0.414 0.000 0.970 520 Y HN 0.149 nan 8.280 nan 0.000 0.498 521 L N -1.047 119.964 121.223 -0.353 0.000 2.093 521 L HA -0.190 4.157 4.340 0.012 0.000 0.208 521 L C 2.339 179.026 176.870 -0.305 0.000 1.085 521 L CA 1.617 56.212 54.840 -0.408 0.000 0.755 521 L CB -0.922 40.881 42.059 -0.428 0.000 0.904 521 L HN 0.215 nan 8.230 nan 0.000 0.435 522 T N -0.385 114.035 114.554 -0.224 0.000 2.708 522 T HA -0.161 4.197 4.350 0.012 0.000 0.266 522 T C 2.034 176.535 174.700 -0.331 0.000 1.037 522 T CA 1.340 63.331 62.100 -0.181 0.000 1.146 522 T CB -0.247 68.609 68.868 -0.021 0.000 0.865 522 T HN 0.045 nan 8.240 nan 0.000 0.435 523 V N 1.530 121.153 119.914 -0.484 0.000 2.343 523 V HA -0.132 3.995 4.120 0.012 0.000 0.247 523 V C 2.495 178.176 176.094 -0.688 0.000 1.051 523 V CA 1.437 63.282 62.300 -0.759 0.000 1.036 523 V CB -0.695 30.498 31.823 -1.049 0.000 0.654 523 V HN 0.440 nan 8.190 nan 0.000 0.451 524 L N -0.348 120.598 121.223 -0.462 0.000 2.042 524 L HA -0.231 4.117 4.340 0.012 0.000 0.210 524 L C 2.624 179.308 176.870 -0.309 0.000 1.076 524 L CA 1.903 56.531 54.840 -0.354 0.000 0.749 524 L CB -0.615 41.249 42.059 -0.326 0.000 0.893 524 L HN 0.298 nan 8.230 nan 0.000 0.432 525 K N 0.546 120.777 120.400 -0.283 0.000 2.097 525 K HA -0.191 4.136 4.320 0.012 0.000 0.206 525 K C 2.089 178.550 176.600 -0.233 0.000 1.049 525 K CA 1.374 57.535 56.287 -0.210 0.000 0.933 525 K CB 0.116 32.520 32.500 -0.159 0.000 0.717 525 K HN 0.241 nan 8.250 nan 0.000 0.442 526 K N 0.355 120.545 120.400 -0.350 0.000 2.155 526 K HA -0.051 4.276 4.320 0.012 0.000 0.203 526 K C 2.082 178.438 176.600 -0.406 0.000 1.052 526 K CA 0.792 56.849 56.287 -0.383 0.000 0.948 526 K CB 0.040 32.192 32.500 -0.579 0.000 0.728 526 K HN 0.105 nan 8.250 nan 0.000 0.448 527 L N 0.240 121.149 121.223 -0.523 0.000 2.072 527 L HA -0.043 4.304 4.340 0.012 0.000 0.205 527 L C 1.461 178.216 176.870 -0.191 0.000 1.079 527 L CA 0.729 55.359 54.840 -0.350 0.000 0.752 527 L CB -0.304 41.496 42.059 -0.432 0.000 0.906 527 L HN 0.181 nan 8.230 nan 0.000 0.436 528 G N 0.000 108.690 108.800 -0.183 0.000 5.446 528 G HA2 0.000 3.967 3.960 0.012 0.000 0.244 528 G HA3 0.000 3.967 3.960 0.012 0.000 0.244 528 G CA 0.000 45.030 45.100 -0.116 0.000 0.502 528 G HN 0.000 nan 8.290 nan 0.000 0.925