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 3nvz_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 0.000 177.322 177.300 0.036 0.000 1.155 224 P CA 0.000 63.025 63.100 -0.125 0.000 0.800 224 P CB 0.000 31.508 31.700 -0.320 0.000 0.726 225 K N -0.099 120.364 120.400 0.104 0.000 2.281 225 K HA 0.643 4.963 4.320 0.000 0.000 0.242 225 K C -0.309 176.429 176.600 0.230 0.000 0.971 225 K CA -1.089 55.280 56.287 0.135 0.000 0.834 225 K CB 2.170 34.717 32.500 0.078 0.000 1.181 225 K HN 0.490 nan 8.250 nan 0.000 0.435 226 Q N 1.976 121.863 119.800 0.145 0.000 2.315 226 Q HA 0.100 4.440 4.340 0.000 0.000 0.289 226 Q C -1.160 174.858 176.000 0.030 0.000 1.044 226 Q CA 0.024 55.882 55.803 0.093 0.000 0.920 226 Q CB 0.437 29.195 28.738 0.034 0.000 1.214 226 Q HN 0.554 nan 8.270 nan 0.000 0.392 227 L N 3.594 124.782 121.223 -0.059 0.000 2.341 227 L HA 0.641 4.981 4.340 0.000 0.000 0.267 227 L C -0.307 176.320 176.870 -0.405 0.000 1.009 227 L CA -0.900 53.783 54.840 -0.260 0.000 0.819 227 L CB 2.044 43.888 42.059 -0.360 0.000 1.323 227 L HN 0.614 nan 8.230 nan 0.000 0.425 228 R N 1.681 121.877 120.500 -0.507 0.000 2.439 228 R HA 0.610 4.950 4.340 0.000 0.000 0.310 228 R C -1.852 174.154 176.300 -0.489 0.000 0.955 228 R CA -0.394 55.494 56.100 -0.354 0.000 0.853 228 R CB 1.191 31.405 30.300 -0.144 0.000 1.171 228 R HN 0.437 nan 8.270 nan 0.000 0.449 229 F N 2.015 122.026 119.950 0.101 0.000 2.495 229 F HA 0.407 4.934 4.527 0.000 0.000 0.327 229 F C 0.011 175.847 175.800 0.059 0.000 1.103 229 F CA -0.828 57.196 58.000 0.040 0.000 0.949 229 F CB 2.330 41.295 39.000 -0.058 0.000 1.142 229 F HN 0.326 nan 8.300 nan 0.000 0.457 230 E N 1.317 121.645 120.200 0.214 0.000 2.216 230 E HA 0.496 4.846 4.350 0.000 0.000 0.260 230 E C -0.180 176.475 176.600 0.092 0.000 0.880 230 E CA -0.583 55.892 56.400 0.124 0.000 0.765 230 E CB 2.154 31.902 29.700 0.081 0.000 1.174 230 E HN 0.802 nan 8.360 nan 0.000 0.417 231 G N 1.504 110.351 108.800 0.079 0.000 2.938 231 G HA2 0.097 4.058 3.960 0.000 0.000 0.258 231 G HA3 0.097 4.058 3.960 0.000 0.000 0.258 231 G C 0.458 175.378 174.900 0.033 0.000 1.356 231 G CA -0.343 44.784 45.100 0.046 0.000 1.052 231 G HN 0.541 nan 8.290 nan 0.000 0.550 232 E N -0.956 119.255 120.200 0.020 0.000 2.110 232 E HA -0.045 4.305 4.350 0.000 0.000 0.193 232 E C 2.193 178.802 176.600 0.015 0.000 0.988 232 E CA 1.056 57.463 56.400 0.012 0.000 0.804 232 E CB 0.109 29.810 29.700 0.002 0.000 0.745 232 E HN 0.407 nan 8.360 nan 0.000 0.458 233 R N -1.401 119.112 120.500 0.021 0.000 2.568 233 R HA 0.239 4.579 4.340 0.000 0.000 0.254 233 R C -0.654 175.668 176.300 0.037 0.000 0.925 233 R CA -0.039 56.073 56.100 0.020 0.000 1.025 233 R CB 1.924 32.228 30.300 0.007 0.000 1.428 233 R HN -0.104 nan 8.270 nan 0.000 0.573 234 V N 1.206 121.156 119.914 0.060 0.000 2.789 234 V HA 0.372 4.492 4.120 0.000 0.000 0.311 234 V C -0.367 175.794 176.094 0.112 0.000 1.073 234 V CA -0.677 61.679 62.300 0.093 0.000 0.921 234 V CB 2.322 34.227 31.823 0.137 0.000 1.009 234 V HN -0.002 nan 8.190 nan 0.000 0.426 235 T N 4.124 118.739 114.554 0.101 0.000 2.797 235 T HA 0.396 4.746 4.350 0.000 0.000 0.279 235 T C -1.106 173.702 174.700 0.181 0.000 0.991 235 T CA -0.248 61.923 62.100 0.117 0.000 0.979 235 T CB 1.128 70.013 68.868 0.028 0.000 0.943 235 T HN 0.680 nan 8.240 nan 0.000 0.444 236 W N 5.782 127.104 121.300 0.036 0.000 2.471 236 W HA 0.571 5.231 4.660 0.000 0.000 0.318 236 W C -1.904 174.598 176.519 -0.028 0.000 1.034 236 W CA -1.401 55.969 57.345 0.042 0.000 1.224 236 W CB 0.555 30.107 29.460 0.153 0.000 1.335 236 W HN 0.507 nan 8.180 nan 0.000 0.452 237 I N 5.500 126.029 120.570 -0.068 0.000 2.362 237 I HA 0.063 4.233 4.170 0.000 0.000 0.289 237 I C -0.140 175.861 176.117 -0.194 0.000 0.994 237 I CA -0.770 60.478 61.300 -0.086 0.000 1.158 237 I CB 1.937 39.873 38.000 -0.107 0.000 1.315 237 I HN 0.305 nan 8.210 nan 0.000 0.451 238 Q N 5.448 125.201 119.800 -0.079 0.000 2.406 238 Q HA 0.477 4.817 4.340 0.000 0.000 0.242 238 Q C -0.418 175.462 176.000 -0.200 0.000 1.036 238 Q CA -0.325 55.354 55.803 -0.207 0.000 0.904 238 Q CB 1.210 29.766 28.738 -0.304 0.000 1.244 238 Q HN 0.745 nan 8.270 nan 0.000 0.478 239 A N 2.901 125.621 122.820 -0.168 0.000 2.409 239 A HA 0.347 4.667 4.320 0.000 0.000 0.262 239 A C 0.877 178.512 177.584 0.085 0.000 1.113 239 A CA 0.156 52.169 52.037 -0.041 0.000 0.790 239 A CB 0.407 19.376 19.000 -0.051 0.000 1.046 239 A HN 0.956 nan 8.150 nan 0.000 0.496 240 S N 1.422 117.224 115.700 0.170 0.000 2.458 240 S HA 0.140 4.610 4.470 0.000 0.000 0.223 240 S C 0.800 175.506 174.600 0.176 0.000 1.019 240 S CA 0.879 59.253 58.200 0.290 0.000 0.937 240 S CB -0.355 63.002 63.200 0.261 0.000 0.788 240 S HN 1.165 nan 8.310 nan 0.000 0.511 241 T N -1.339 113.277 114.554 0.103 0.000 2.812 241 T HA 0.594 4.944 4.350 0.000 0.000 0.294 241 T C 0.402 175.126 174.700 0.040 0.000 1.159 241 T CA -0.682 61.459 62.100 0.068 0.000 1.008 241 T CB 1.085 69.983 68.868 0.049 0.000 1.289 241 T HN -0.043 nan 8.240 nan 0.000 0.514 242 L N 1.068 122.308 121.223 0.028 0.000 2.042 242 L HA 0.086 4.426 4.340 0.000 0.000 0.210 242 L C 2.540 179.413 176.870 0.005 0.000 1.076 242 L CA 1.982 56.829 54.840 0.012 0.000 0.749 242 L CB -0.869 41.194 42.059 0.007 0.000 0.893 242 L HN 0.870 nan 8.230 nan 0.000 0.432 243 K N -0.387 120.018 120.400 0.007 0.000 2.009 243 K HA -0.248 4.072 4.320 0.000 0.000 0.210 243 K C 1.979 178.580 176.600 0.001 0.000 1.049 243 K CA 2.085 58.374 56.287 0.002 0.000 0.929 243 K CB -0.198 32.305 32.500 0.005 0.000 0.714 243 K HN 0.480 nan 8.250 nan 0.000 0.440 244 E N 0.565 120.770 120.200 0.008 0.000 2.070 244 E HA -0.239 4.111 4.350 0.000 0.000 0.197 244 E C 2.035 178.632 176.600 -0.005 0.000 1.004 244 E CA 1.446 57.849 56.400 0.006 0.000 0.805 244 E CB -0.200 29.509 29.700 0.015 0.000 0.744 244 E HN 0.213 nan 8.360 nan 0.000 0.451 245 L N 1.066 122.283 121.223 -0.010 0.000 1.990 245 L HA -0.220 4.120 4.340 0.000 0.000 0.213 245 L C 2.054 178.911 176.870 -0.022 0.000 1.072 245 L CA 1.732 56.557 54.840 -0.026 0.000 0.755 245 L CB -0.446 41.596 42.059 -0.029 0.000 0.889 245 L HN 0.145 nan 8.230 nan 0.000 0.432 246 L N -0.861 120.352 121.223 -0.017 0.000 2.046 246 L HA -0.192 4.148 4.340 0.000 0.000 0.208 246 L C 2.338 179.196 176.870 -0.019 0.000 1.077 246 L CA 1.296 56.125 54.840 -0.018 0.000 0.747 246 L CB -0.974 41.076 42.059 -0.016 0.000 0.896 246 L HN 0.300 nan 8.230 nan 0.000 0.432 247 D N 0.421 120.812 120.400 -0.016 0.000 2.104 247 D HA -0.173 4.467 4.640 0.000 0.000 0.194 247 D C 2.398 178.686 176.300 -0.020 0.000 0.994 247 D CA 1.268 55.256 54.000 -0.020 0.000 0.830 247 D CB -0.214 40.578 40.800 -0.013 0.000 0.959 247 D HN 0.237 nan 8.370 nan 0.000 0.452 248 L N 0.212 121.436 121.223 0.003 0.000 2.046 248 L HA -0.174 4.166 4.340 0.000 0.000 0.208 248 L C 2.313 179.212 176.870 0.047 0.000 1.077 248 L CA 0.971 55.841 54.840 0.050 0.000 0.747 248 L CB -0.208 41.876 42.059 0.041 0.000 0.896 248 L HN -0.065 nan 8.230 nan 0.000 0.432 249 K N 0.245 120.648 120.400 0.004 0.000 2.148 249 K HA -0.081 4.239 4.320 0.000 0.000 0.204 249 K C 1.943 178.532 176.600 -0.018 0.000 1.050 249 K CA 1.347 57.631 56.287 -0.004 0.000 0.942 249 K CB -0.219 32.267 32.500 -0.023 0.000 0.724 249 K HN 0.262 nan 8.250 nan 0.000 0.446 250 A N 0.178 122.977 122.820 -0.036 0.000 1.898 250 A HA -0.122 4.198 4.320 0.000 0.000 0.214 250 A C 1.969 179.492 177.584 -0.101 0.000 1.183 250 A CA 1.263 53.267 52.037 -0.055 0.000 0.622 250 A CB -0.383 18.587 19.000 -0.049 0.000 0.824 250 A HN 0.429 nan 8.150 nan 0.000 0.444 251 Q N -0.880 118.822 119.800 -0.163 0.000 2.230 251 Q HA -0.040 4.300 4.340 0.000 0.000 0.202 251 Q C -0.269 175.360 176.000 -0.619 0.000 0.963 251 Q CA 0.890 56.468 55.803 -0.377 0.000 0.866 251 Q CB 0.124 28.599 28.738 -0.438 0.000 0.931 251 Q HN 0.738 nan 8.270 nan 0.000 0.452 252 H N -1.436 117.621 119.070 -0.022 0.000 2.538 252 H HA 0.174 4.730 4.556 0.000 0.000 0.239 252 H C -2.166 173.146 175.328 -0.027 0.000 1.401 252 H CA -1.831 54.205 56.048 -0.021 0.000 1.499 252 H CB 1.215 30.963 29.762 -0.024 0.000 1.624 252 H HN 0.054 nan 8.280 nan 0.000 0.524 253 P HA -0.165 nan 4.420 nan 0.000 0.220 253 P C 1.729 179.041 177.300 0.020 0.000 1.148 253 P CA 1.034 64.144 63.100 0.017 0.000 0.803 253 P CB 0.495 32.196 31.700 0.001 0.000 0.782 254 E N 0.537 120.763 120.200 0.045 0.000 2.208 254 E HA -0.052 4.298 4.350 0.000 0.000 0.193 254 E C 0.793 177.403 176.600 0.018 0.000 0.988 254 E CA 0.347 56.771 56.400 0.040 0.000 0.828 254 E CB -1.226 28.513 29.700 0.065 0.000 0.763 254 E HN 0.042 nan 8.360 nan 0.000 0.478 255 A N 2.080 124.910 122.820 0.016 0.000 2.587 255 A HA 0.005 4.325 4.320 0.000 0.000 0.235 255 A C 0.230 177.749 177.584 -0.108 0.000 1.044 255 A CA 0.235 52.249 52.037 -0.039 0.000 0.754 255 A CB 0.154 19.134 19.000 -0.034 0.000 0.968 255 A HN 0.027 nan 8.150 nan 0.000 0.509 256 K N 2.470 122.767 120.400 -0.171 0.000 2.211 256 K HA 0.362 4.682 4.320 0.000 0.000 0.275 256 K C -0.254 176.189 176.600 -0.262 0.000 1.024 256 K CA -0.200 55.920 56.287 -0.278 0.000 0.887 256 K CB 1.146 33.361 32.500 -0.476 0.000 1.084 256 K HN 0.644 nan 8.250 nan 0.000 0.463 257 L N 2.921 124.005 121.223 -0.231 0.000 2.426 257 L HA 0.270 4.610 4.340 0.000 0.000 0.271 257 L C 0.138 176.861 176.870 -0.245 0.000 1.169 257 L CA -0.514 54.188 54.840 -0.229 0.000 0.836 257 L CB 0.681 42.645 42.059 -0.157 0.000 1.112 257 L HN 0.140 nan 8.230 nan 0.000 0.465 258 V N 3.997 123.734 119.914 -0.294 0.000 2.638 258 V HA 0.335 4.455 4.120 0.000 0.000 0.306 258 V C 0.421 176.428 176.094 -0.146 0.000 1.052 258 V CA -0.364 61.809 62.300 -0.212 0.000 0.885 258 V CB 2.258 33.931 31.823 -0.249 0.000 0.999 258 V HN 0.652 nan 8.190 nan 0.000 0.424 259 V N 3.266 123.154 119.914 -0.044 0.000 3.430 259 V HA 0.270 4.390 4.120 0.000 0.000 0.211 259 V C 2.052 178.185 176.094 0.064 0.000 1.173 259 V CA 1.242 63.546 62.300 0.007 0.000 1.310 259 V CB -0.295 31.531 31.823 0.004 0.000 1.361 259 V HN 0.858 nan 8.190 nan 0.000 0.512 260 G N -0.526 108.310 108.800 0.060 0.000 2.551 260 G HA2 -0.132 3.828 3.960 0.000 0.000 0.216 260 G HA3 -0.132 3.828 3.960 0.000 0.000 0.216 260 G C 0.811 175.768 174.900 0.095 0.000 1.137 260 G CA 0.887 46.035 45.100 0.079 0.000 0.798 260 G HN 0.625 nan 8.290 nan 0.000 0.536 261 N N -0.561 118.194 118.700 0.092 0.000 2.778 261 N HA -0.233 4.507 4.740 0.000 0.000 0.249 261 N C 1.454 177.027 175.510 0.105 0.000 1.069 261 N CA 1.896 55.011 53.050 0.109 0.000 0.831 261 N CB -1.651 36.926 38.487 0.150 0.000 1.142 261 N HN 0.424 nan 8.380 nan 0.000 0.573 262 T N -4.221 110.389 114.554 0.093 0.000 3.118 262 T HA 0.086 4.436 4.350 0.000 0.000 0.260 262 T C 1.316 176.073 174.700 0.095 0.000 1.139 262 T CA 1.300 63.458 62.100 0.096 0.000 1.085 262 T CB 0.260 69.184 68.868 0.095 0.000 0.934 262 T HN 0.390 nan 8.240 nan 0.000 0.518 263 E N 0.693 120.945 120.200 0.087 0.000 2.207 263 E HA 0.213 4.563 4.350 0.000 0.000 0.197 263 E C 1.910 178.579 176.600 0.115 0.000 0.914 263 E CA -0.031 56.420 56.400 0.086 0.000 0.914 263 E CB -0.314 29.419 29.700 0.055 0.000 0.893 263 E HN 0.256 nan 8.360 nan 0.000 0.479 264 I N 1.526 122.154 120.570 0.096 0.000 2.208 264 I HA -0.113 4.057 4.170 0.000 0.000 0.245 264 I C 2.320 178.560 176.117 0.205 0.000 1.097 264 I CA 1.740 63.126 61.300 0.143 0.000 1.363 264 I CB -1.614 36.419 38.000 0.055 0.000 1.051 264 I HN 0.341 nan 8.210 nan 0.000 0.413 265 G N 1.236 110.136 108.800 0.166 0.000 2.442 265 G HA2 -0.209 3.751 3.960 0.000 0.000 0.219 265 G HA3 -0.209 3.751 3.960 0.000 0.000 0.219 265 G C 1.610 176.619 174.900 0.181 0.000 1.141 265 G CA 0.379 45.573 45.100 0.156 0.000 0.763 265 G HN 0.209 nan 8.290 nan 0.000 0.554 266 I N 1.026 121.731 120.570 0.226 0.000 2.233 266 I HA -0.042 4.128 4.170 0.000 0.000 0.243 266 I C 2.575 178.873 176.117 0.303 0.000 1.093 266 I CA 0.825 62.329 61.300 0.339 0.000 1.380 266 I CB -1.344 36.803 38.000 0.244 0.000 1.067 266 I HN 0.323 nan 8.210 nan 0.000 0.413 267 E N 0.358 120.702 120.200 0.239 0.000 2.085 267 E HA -0.230 4.120 4.350 0.000 0.000 0.194 267 E C 2.310 178.999 176.600 0.149 0.000 0.994 267 E CA 1.383 57.922 56.400 0.231 0.000 0.801 267 E CB -0.142 29.758 29.700 0.334 0.000 0.743 267 E HN 0.438 nan 8.360 nan 0.000 0.453 268 M N 0.246 119.930 119.600 0.139 0.000 2.156 268 M HA -0.123 4.357 4.480 0.000 0.000 0.264 268 M C 2.436 178.704 176.300 -0.053 0.000 1.067 268 M CA 1.234 56.544 55.300 0.018 0.000 1.131 268 M CB -0.069 32.569 32.600 0.063 0.000 1.368 268 M HN -0.071 nan 8.290 nan 0.000 0.416 269 K N 0.103 120.447 120.400 -0.092 0.000 2.076 269 K HA -0.056 4.264 4.320 0.000 0.000 0.204 269 K C 1.343 177.687 176.600 -0.426 0.000 1.051 269 K CA 1.364 57.441 56.287 -0.349 0.000 0.949 269 K CB 0.161 32.300 32.500 -0.602 0.000 0.726 269 K HN 0.182 nan 8.250 nan 0.000 0.443 270 F N 0.169 120.135 119.950 0.027 0.000 2.622 270 F HA 0.221 4.748 4.527 0.000 0.000 0.288 270 F C 1.469 177.283 175.800 0.022 0.000 1.120 270 F CA 0.088 58.103 58.000 0.024 0.000 1.423 270 F CB 0.576 39.594 39.000 0.031 0.000 1.127 270 F HN -0.193 nan 8.300 nan 0.000 0.588 271 K N -0.016 120.490 120.400 0.176 0.000 2.358 271 K HA 0.123 4.443 4.320 0.000 0.000 0.197 271 K C -0.125 176.495 176.600 0.033 0.000 1.025 271 K CA 0.025 56.379 56.287 0.111 0.000 1.104 271 K CB 0.068 32.644 32.500 0.127 0.000 0.855 271 K HN 0.002 nan 8.250 nan 0.000 0.531 272 N N 2.405 121.102 118.700 -0.006 0.000 2.721 272 N HA -0.166 4.575 4.740 0.000 0.000 0.249 272 N C -0.794 174.645 175.510 -0.118 0.000 1.072 272 N CA 0.989 54.003 53.050 -0.059 0.000 0.710 272 N CB -0.740 37.724 38.487 -0.039 0.000 0.993 272 N HN 0.334 nan 8.380 nan 0.000 0.547 273 Q N 0.345 120.039 119.800 -0.178 0.000 2.293 273 Q HA 0.420 4.760 4.340 0.000 0.000 0.251 273 Q C 0.209 175.866 176.000 -0.571 0.000 0.930 273 Q CA -0.336 55.221 55.803 -0.409 0.000 0.893 273 Q CB 1.582 30.003 28.738 -0.528 0.000 1.215 273 Q HN 0.336 nan 8.270 nan 0.000 0.425 274 L N 2.946 123.796 121.223 -0.621 0.000 2.349 274 L HA 0.462 4.802 4.340 0.000 0.000 0.278 274 L C -1.603 174.952 176.870 -0.525 0.000 0.996 274 L CA -0.200 54.363 54.840 -0.463 0.000 0.825 274 L CB 0.733 42.669 42.059 -0.204 0.000 1.243 274 L HN 0.446 nan 8.230 nan 0.000 0.412 275 F N 6.982 126.940 119.950 0.013 0.000 2.311 275 F HA 0.451 4.978 4.527 0.000 0.000 0.371 275 F C -1.383 174.419 175.800 0.003 0.000 1.083 275 F CA -1.356 56.647 58.000 0.004 0.000 1.113 275 F CB 1.072 40.071 39.000 -0.001 0.000 1.349 275 F HN 0.463 nan 8.300 nan 0.000 0.470 276 P HA -0.037 nan 4.420 nan 0.000 0.241 276 P C -0.003 177.325 177.300 0.046 0.000 1.191 276 P CA 0.672 63.813 63.100 0.068 0.000 0.771 276 P CB 0.376 32.097 31.700 0.035 0.000 0.929 277 M N 0.355 119.978 119.600 0.038 0.000 2.151 277 M HA 0.449 4.929 4.480 0.000 0.000 0.290 277 M C -1.660 174.605 176.300 -0.058 0.000 0.965 277 M CA -0.815 54.456 55.300 -0.048 0.000 0.930 277 M CB 1.398 33.912 32.600 -0.143 0.000 1.560 277 M HN -0.315 nan 8.290 nan 0.000 0.438 278 I N 5.720 126.228 120.570 -0.102 0.000 2.509 278 I HA 0.535 4.705 4.170 0.000 0.000 0.293 278 I C -1.083 174.783 176.117 -0.418 0.000 1.020 278 I CA -0.563 60.586 61.300 -0.251 0.000 1.088 278 I CB 2.029 39.873 38.000 -0.261 0.000 1.267 278 I HN 0.666 nan 8.210 nan 0.000 0.430 279 I N 5.569 125.877 120.570 -0.437 0.000 2.406 279 I HA 0.294 4.464 4.170 0.000 0.000 0.290 279 I C -0.550 175.228 176.117 -0.565 0.000 0.999 279 I CA -0.504 60.527 61.300 -0.448 0.000 1.124 279 I CB 1.729 39.580 38.000 -0.247 0.000 1.289 279 I HN 0.504 nan 8.210 nan 0.000 0.441 280 C N 9.161 128.051 119.300 -0.684 0.000 2.223 280 C HA 0.491 4.951 4.460 0.000 0.000 0.324 280 C C -1.351 173.461 174.990 -0.296 0.000 1.196 280 C CA -1.495 57.215 59.018 -0.514 0.000 1.628 280 C CB 0.251 27.707 27.740 -0.473 0.000 2.229 280 C HN 0.630 nan 8.230 nan 0.000 0.486 281 P HA 0.138 nan 4.420 nan 0.000 0.262 281 P C 1.032 178.316 177.300 -0.026 0.000 1.304 281 P CA 0.439 63.481 63.100 -0.097 0.000 0.859 281 P CB 0.127 31.782 31.700 -0.075 0.000 1.310 282 A N -0.515 122.280 122.820 -0.041 0.000 2.076 282 A HA -0.142 4.178 4.320 0.000 0.000 0.220 282 A C 1.648 179.371 177.584 0.232 0.000 1.160 282 A CA 1.062 53.138 52.037 0.066 0.000 0.653 282 A CB -1.468 17.573 19.000 0.068 0.000 0.801 282 A HN 0.197 nan 8.150 nan 0.000 0.455 283 W N -0.263 121.065 121.300 0.047 0.000 2.770 283 W HA 0.281 4.941 4.660 0.000 0.000 0.256 283 W C 0.405 176.939 176.519 0.025 0.000 1.291 283 W CA -0.823 56.547 57.345 0.042 0.000 1.396 283 W CB -0.646 28.846 29.460 0.052 0.000 1.114 283 W HN 0.096 nan 8.180 nan 0.000 0.637 284 I N 3.364 124.072 120.570 0.231 0.000 2.581 284 I HA -0.055 4.115 4.170 0.000 0.000 0.285 284 I C -1.065 175.106 176.117 0.090 0.000 1.129 284 I CA -1.152 60.227 61.300 0.132 0.000 1.397 284 I CB 0.620 38.667 38.000 0.080 0.000 1.399 284 I HN -0.344 nan 8.210 nan 0.000 0.537 285 P HA -0.185 nan 4.420 nan 0.000 0.216 285 P C 1.104 178.420 177.300 0.027 0.000 1.150 285 P CA 1.244 64.369 63.100 0.042 0.000 0.843 285 P CB 0.242 31.957 31.700 0.025 0.000 0.787 286 E N -0.695 119.517 120.200 0.020 0.000 2.160 286 E HA -0.128 4.222 4.350 0.000 0.000 0.195 286 E C 1.707 178.310 176.600 0.006 0.000 0.991 286 E CA 0.899 57.303 56.400 0.005 0.000 0.810 286 E CB -0.883 28.817 29.700 0.000 0.000 0.742 286 E HN 0.249 nan 8.360 nan 0.000 0.466 287 L N 0.639 121.873 121.223 0.020 0.000 2.599 287 L HA 0.047 4.387 4.340 0.000 0.000 0.230 287 L C 1.152 178.042 176.870 0.034 0.000 1.141 287 L CA 0.341 55.194 54.840 0.021 0.000 0.877 287 L CB 0.054 42.127 42.059 0.022 0.000 1.009 287 L HN 0.148 nan 8.230 nan 0.000 0.447 288 N N -0.297 118.425 118.700 0.037 0.000 2.171 288 N HA 0.176 4.916 4.740 0.000 0.000 0.212 288 N C 0.444 175.973 175.510 0.033 0.000 1.184 288 N CA 0.017 53.095 53.050 0.047 0.000 0.888 288 N CB 1.041 39.563 38.487 0.058 0.000 1.038 288 N HN 0.078 nan 8.380 nan 0.000 0.517 289 A N 1.332 124.156 122.820 0.008 0.000 2.440 289 A HA 0.406 4.726 4.320 0.000 0.000 0.251 289 A C 0.226 177.769 177.584 -0.068 0.000 1.089 289 A CA 0.084 52.107 52.037 -0.024 0.000 0.779 289 A CB 0.477 19.455 19.000 -0.036 0.000 1.022 289 A HN -0.044 nan 8.150 nan 0.000 0.492 290 V N 2.980 122.834 119.914 -0.100 0.000 2.409 290 V HA 0.507 4.627 4.120 0.000 0.000 0.291 290 V C -0.044 175.910 176.094 -0.233 0.000 1.020 290 V CA -0.368 61.783 62.300 -0.249 0.000 0.848 290 V CB 1.263 32.970 31.823 -0.192 0.000 0.990 290 V HN 1.011 nan 8.190 nan 0.000 0.430 291 E N 3.525 123.509 120.200 -0.360 0.000 2.263 291 E HA 0.391 4.741 4.350 0.000 0.000 0.268 291 E C -1.148 175.273 176.600 -0.297 0.000 0.884 291 E CA -0.695 55.578 56.400 -0.210 0.000 0.766 291 E CB 1.231 30.845 29.700 -0.144 0.000 1.196 291 E HN 0.802 nan 8.360 nan 0.000 0.416 292 H N 3.261 122.248 119.070 -0.138 0.000 2.705 292 H HA 0.319 4.876 4.556 0.000 0.000 0.291 292 H C 0.211 175.533 175.328 -0.010 0.000 1.085 292 H CA -0.284 55.723 56.048 -0.069 0.000 1.357 292 H CB 1.470 31.227 29.762 -0.008 0.000 1.419 292 H HN 0.622 nan 8.280 nan 0.000 0.462 293 G N 2.839 111.684 108.800 0.075 0.000 2.613 293 G HA2 0.171 4.131 3.960 0.000 0.000 0.303 293 G HA3 0.171 4.131 3.960 0.000 0.000 0.303 293 G C -1.344 173.660 174.900 0.172 0.000 1.312 293 G CA -1.208 43.937 45.100 0.075 0.000 1.036 293 G HN 0.329 nan 8.290 nan 0.000 0.513 294 P HA 0.040 nan 4.420 nan 0.000 0.225 294 P C 0.663 178.084 177.300 0.200 0.000 1.156 294 P CA 0.976 64.150 63.100 0.123 0.000 0.787 294 P CB 0.554 32.285 31.700 0.051 0.000 0.802 295 E N -0.616 119.692 120.200 0.180 0.000 2.473 295 E HA 0.334 4.684 4.350 0.000 0.000 0.204 295 E C 1.206 177.859 176.600 0.087 0.000 0.994 295 E CA 0.383 56.877 56.400 0.156 0.000 0.945 295 E CB 1.162 30.886 29.700 0.039 0.000 0.990 295 E HN 0.249 nan 8.360 nan 0.000 0.493 296 G N 0.857 109.613 108.800 -0.074 0.000 2.317 296 G HA2 0.357 4.317 3.960 0.000 0.000 0.293 296 G HA3 0.357 4.317 3.960 0.000 0.000 0.293 296 G C -1.672 172.992 174.900 -0.393 0.000 1.287 296 G CA -0.992 43.795 45.100 -0.522 0.000 0.850 296 G HN -0.014 nan 8.290 nan 0.000 0.515 297 I N 1.236 121.543 120.570 -0.439 0.000 2.378 297 I HA 0.507 4.678 4.170 0.000 0.000 0.291 297 I C 0.324 176.087 176.117 -0.590 0.000 0.992 297 I CA -0.692 60.255 61.300 -0.587 0.000 1.154 297 I CB 1.936 39.453 38.000 -0.805 0.000 1.315 297 I HN 0.399 nan 8.210 nan 0.000 0.448 298 S N 6.355 121.691 115.700 -0.608 0.000 2.480 298 S HA 0.646 5.116 4.470 0.000 0.000 0.286 298 S C -0.893 173.318 174.600 -0.648 0.000 1.180 298 S CA -0.353 57.577 58.200 -0.450 0.000 1.075 298 S CB 0.305 63.341 63.200 -0.274 0.000 0.996 298 S HN 0.316 nan 8.310 nan 0.000 0.487 299 F N 2.410 122.237 119.950 -0.205 0.000 2.495 299 F HA 0.542 5.069 4.527 0.000 0.000 0.327 299 F C 1.165 176.886 175.800 -0.132 0.000 1.103 299 F CA -0.729 57.171 58.000 -0.167 0.000 0.949 299 F CB 1.492 40.388 39.000 -0.174 0.000 1.142 299 F HN 0.714 nan 8.300 nan 0.000 0.457 300 G N 0.756 109.600 108.800 0.073 0.000 2.491 300 G HA2 0.335 4.295 3.960 0.000 0.000 0.238 300 G HA3 0.335 4.295 3.960 0.000 0.000 0.238 300 G C 0.795 175.719 174.900 0.040 0.000 1.277 300 G CA -0.005 45.114 45.100 0.033 0.000 0.851 300 G HN 0.953 nan 8.290 nan 0.000 0.573 301 A N 1.712 124.537 122.820 0.009 0.000 2.070 301 A HA 0.199 4.519 4.320 0.000 0.000 0.220 301 A C 2.473 180.061 177.584 0.006 0.000 1.159 301 A CA 2.117 54.154 52.037 -0.001 0.000 0.656 301 A CB -0.207 18.788 19.000 -0.010 0.000 0.800 301 A HN 1.281 nan 8.150 nan 0.000 0.453 302 A N -1.523 121.307 122.820 0.017 0.000 2.275 302 A HA 0.262 4.582 4.320 0.000 0.000 0.212 302 A C 0.871 178.472 177.584 0.028 0.000 1.201 302 A CA 0.010 52.060 52.037 0.022 0.000 0.843 302 A CB -0.863 18.156 19.000 0.032 0.000 0.873 302 A HN 0.449 nan 8.150 nan 0.000 0.492 303 C N 1.724 121.041 119.300 0.029 0.000 2.590 303 C HA 0.386 4.847 4.460 0.000 0.000 0.411 303 C C 1.434 176.410 174.990 -0.024 0.000 1.420 303 C CA -0.443 58.589 59.018 0.023 0.000 1.643 303 C CB -1.332 26.445 27.740 0.062 0.000 2.528 303 C HN 0.649 nan 8.230 nan 0.000 0.606 304 A N 4.373 127.182 122.820 -0.018 0.000 2.445 304 A HA 0.302 4.622 4.320 0.000 0.000 0.242 304 A C 1.183 178.704 177.584 -0.104 0.000 1.075 304 A CA -0.292 51.723 52.037 -0.038 0.000 0.777 304 A CB 0.140 19.131 19.000 -0.014 0.000 1.013 304 A HN 0.963 nan 8.150 nan 0.000 0.493 305 L N 1.970 123.119 121.223 -0.124 0.000 2.127 305 L HA -0.216 4.125 4.340 0.000 0.000 0.211 305 L C 2.813 179.554 176.870 -0.215 0.000 1.089 305 L CA 1.879 56.589 54.840 -0.216 0.000 0.757 305 L CB -0.531 41.360 42.059 -0.280 0.000 0.899 305 L HN 0.990 nan 8.230 nan 0.000 0.434 306 S N -1.594 114.021 115.700 -0.141 0.000 2.402 306 S HA -0.134 4.336 4.470 0.000 0.000 0.229 306 S C 2.050 176.591 174.600 -0.099 0.000 1.021 306 S CA 1.255 59.387 58.200 -0.113 0.000 0.974 306 S CB -0.246 62.914 63.200 -0.066 0.000 0.800 306 S HN 0.319 nan 8.310 nan 0.000 0.484 307 S N 1.415 117.063 115.700 -0.088 0.000 2.371 307 S HA 0.030 4.500 4.470 0.000 0.000 0.224 307 S C 1.967 176.516 174.600 -0.084 0.000 1.029 307 S CA 1.066 59.238 58.200 -0.047 0.000 0.978 307 S CB -0.516 62.682 63.200 -0.003 0.000 0.833 307 S HN 0.434 nan 8.310 nan 0.000 0.466 308 V N 1.862 121.616 119.914 -0.265 0.000 2.295 308 V HA -0.201 3.919 4.120 0.000 0.000 0.246 308 V C 2.459 178.368 176.094 -0.308 0.000 1.049 308 V CA 1.998 63.965 62.300 -0.556 0.000 1.024 308 V CB -0.642 30.714 31.823 -0.778 0.000 0.648 308 V HN 0.504 nan 8.190 nan 0.000 0.447 309 E N 0.294 120.352 120.200 -0.237 0.000 2.058 309 E HA -0.296 4.055 4.350 0.000 0.000 0.194 309 E C 2.377 178.916 176.600 -0.101 0.000 0.997 309 E CA 1.785 58.083 56.400 -0.170 0.000 0.801 309 E CB -0.161 29.438 29.700 -0.168 0.000 0.746 309 E HN 0.498 nan 8.360 nan 0.000 0.450 310 K N -0.427 119.930 120.400 -0.072 0.000 2.026 310 K HA -0.142 4.178 4.320 0.000 0.000 0.208 310 K C 2.135 178.737 176.600 0.004 0.000 1.048 310 K CA 1.858 58.128 56.287 -0.028 0.000 0.929 310 K CB -0.169 32.322 32.500 -0.015 0.000 0.713 310 K HN 0.149 nan 8.250 nan 0.000 0.439 311 T N 1.890 116.467 114.554 0.038 0.000 2.746 311 T HA -0.133 4.217 4.350 0.000 0.000 0.267 311 T C 1.699 176.418 174.700 0.032 0.000 1.039 311 T CA 0.986 63.142 62.100 0.094 0.000 1.142 311 T CB -0.075 68.941 68.868 0.247 0.000 0.866 311 T HN 0.052 nan 8.240 nan 0.000 0.444 312 L N 0.559 121.757 121.223 -0.042 0.000 2.109 312 L HA 0.150 4.490 4.340 0.000 0.000 0.207 312 L C 2.293 179.146 176.870 -0.027 0.000 1.086 312 L CA 1.211 55.962 54.840 -0.147 0.000 0.760 312 L CB -1.161 40.772 42.059 -0.210 0.000 0.910 312 L HN 0.271 nan 8.230 nan 0.000 0.437 313 L N -0.879 120.336 121.223 -0.013 0.000 2.012 313 L HA -0.252 4.088 4.340 0.000 0.000 0.210 313 L C 2.463 179.355 176.870 0.037 0.000 1.073 313 L CA 1.303 56.151 54.840 0.014 0.000 0.748 313 L CB -0.463 41.592 42.059 -0.007 0.000 0.891 313 L HN 0.324 nan 8.230 nan 0.000 0.431 314 E N -0.029 120.193 120.200 0.036 0.000 2.058 314 E HA -0.258 4.092 4.350 0.000 0.000 0.194 314 E C 2.297 178.944 176.600 0.078 0.000 0.997 314 E CA 1.280 57.709 56.400 0.048 0.000 0.801 314 E CB -0.233 29.496 29.700 0.048 0.000 0.746 314 E HN 0.522 nan 8.360 nan 0.000 0.450 315 A N 0.876 123.763 122.820 0.111 0.000 1.902 315 A HA -0.151 4.169 4.320 0.000 0.000 0.217 315 A C 2.501 180.221 177.584 0.226 0.000 1.181 315 A CA 1.212 53.367 52.037 0.198 0.000 0.623 315 A CB -0.665 18.479 19.000 0.239 0.000 0.818 315 A HN 0.129 nan 8.150 nan 0.000 0.443 316 V N -0.226 119.811 119.914 0.205 0.000 2.407 316 V HA -0.240 3.880 4.120 0.000 0.000 0.248 316 V C 2.982 179.143 176.094 0.111 0.000 1.055 316 V CA 1.871 64.281 62.300 0.182 0.000 1.049 316 V CB -1.044 30.871 31.823 0.155 0.000 0.662 316 V HN 0.615 nan 8.190 nan 0.000 0.455 317 A N -0.719 122.150 122.820 0.083 0.000 2.015 317 A HA -0.162 4.158 4.320 0.000 0.000 0.219 317 A C 2.261 179.874 177.584 0.048 0.000 1.163 317 A CA 1.649 53.718 52.037 0.054 0.000 0.646 317 A CB -0.225 18.798 19.000 0.039 0.000 0.806 317 A HN 0.564 nan 8.150 nan 0.000 0.448 318 K N -1.263 119.172 120.400 0.059 0.000 2.276 318 K HA 0.325 4.645 4.320 0.000 0.000 0.198 318 K C -0.036 176.586 176.600 0.036 0.000 1.052 318 K CA -0.002 56.309 56.287 0.039 0.000 0.984 318 K CB 0.100 32.621 32.500 0.035 0.000 0.836 318 K HN 0.347 nan 8.250 nan 0.000 0.490 319 L N 2.089 123.350 121.223 0.063 0.000 2.399 319 L HA 0.305 4.645 4.340 0.000 0.000 0.265 319 L C -2.247 174.635 176.870 0.020 0.000 1.089 319 L CA -2.417 52.444 54.840 0.035 0.000 0.802 319 L CB 0.379 42.481 42.059 0.073 0.000 1.180 319 L HN -0.130 nan 8.230 nan 0.000 0.454 320 P HA 0.040 nan 4.420 nan 0.000 0.266 320 P C 0.546 177.844 177.300 -0.004 0.000 1.195 320 P CA -0.069 63.023 63.100 -0.013 0.000 0.768 320 P CB 0.503 32.181 31.700 -0.037 0.000 0.838 321 T N 0.889 115.450 114.554 0.013 0.000 2.721 321 T HA -0.242 4.108 4.350 0.000 0.000 0.268 321 T C 1.590 176.295 174.700 0.008 0.000 1.038 321 T CA 1.653 63.768 62.100 0.026 0.000 1.145 321 T CB -0.378 68.516 68.868 0.042 0.000 0.858 321 T HN 0.449 nan 8.240 nan 0.000 0.459 322 Q N 0.769 120.561 119.800 -0.013 0.000 2.364 322 Q HA 0.053 4.393 4.340 0.000 0.000 0.207 322 Q C 1.812 177.753 176.000 -0.099 0.000 0.970 322 Q CA 1.249 57.022 55.803 -0.048 0.000 0.888 322 Q CB -0.080 28.625 28.738 -0.056 0.000 0.951 322 Q HN 0.381 nan 8.270 nan 0.000 0.469 323 K N -1.224 119.118 120.400 -0.097 0.000 2.367 323 K HA 0.082 4.402 4.320 0.000 0.000 0.194 323 K C 0.684 177.163 176.600 -0.201 0.000 1.027 323 K CA 1.047 57.255 56.287 -0.132 0.000 1.075 323 K CB 0.742 33.145 32.500 -0.163 0.000 0.845 323 K HN 0.271 nan 8.250 nan 0.000 0.529 324 T N -2.502 111.949 114.554 -0.172 0.000 3.182 324 T HA 0.190 4.541 4.350 0.000 0.000 0.277 324 T C 0.974 175.576 174.700 -0.163 0.000 1.013 324 T CA -0.388 61.569 62.100 -0.239 0.000 0.900 324 T CB 0.432 69.330 68.868 0.050 0.000 1.098 324 T HN -0.086 nan 8.240 nan 0.000 0.543 325 E N 1.517 121.634 120.200 -0.139 0.000 2.058 325 E HA -0.093 4.257 4.350 0.000 0.000 0.194 325 E C 2.160 178.709 176.600 -0.086 0.000 0.997 325 E CA 1.164 57.556 56.400 -0.013 0.000 0.801 325 E CB -0.284 29.453 29.700 0.061 0.000 0.746 325 E HN 0.448 nan 8.360 nan 0.000 0.450 326 V N 1.216 120.918 119.914 -0.354 0.000 2.307 326 V HA -0.213 3.907 4.120 0.000 0.000 0.245 326 V C 2.223 178.198 176.094 -0.198 0.000 1.045 326 V CA 1.419 63.333 62.300 -0.644 0.000 1.024 326 V CB -0.648 30.787 31.823 -0.646 0.000 0.651 326 V HN 0.076 nan 8.190 nan 0.000 0.449 327 F N 0.864 120.721 119.950 -0.155 0.000 2.120 327 F HA -0.177 4.350 4.527 0.000 0.000 0.300 327 F C 2.590 178.358 175.800 -0.053 0.000 1.095 327 F CA 1.663 59.618 58.000 -0.075 0.000 1.249 327 F CB -1.207 37.786 39.000 -0.012 0.000 0.995 327 F HN 0.063 nan 8.300 nan 0.000 0.480 328 R N 0.172 120.770 120.500 0.165 0.000 2.096 328 R HA -0.079 4.261 4.340 0.000 0.000 0.235 328 R C 2.563 178.908 176.300 0.075 0.000 1.127 328 R CA 1.310 57.473 56.100 0.105 0.000 0.968 328 R CB -1.027 29.331 30.300 0.096 0.000 0.861 328 R HN 0.349 nan 8.270 nan 0.000 0.440 329 G N -0.635 108.222 108.800 0.095 0.000 2.421 329 G HA2 -0.215 3.745 3.960 0.000 0.000 0.216 329 G HA3 -0.215 3.745 3.960 0.000 0.000 0.216 329 G C 1.395 176.319 174.900 0.039 0.000 1.171 329 G CA 0.932 46.117 45.100 0.142 0.000 0.775 329 G HN 0.200 nan 8.290 nan 0.000 0.543 330 V N 1.155 121.066 119.914 -0.005 0.000 2.282 330 V HA -0.197 3.923 4.120 0.000 0.000 0.249 330 V C 2.940 178.995 176.094 -0.066 0.000 1.057 330 V CA 1.722 63.988 62.300 -0.057 0.000 1.032 330 V CB -0.555 31.258 31.823 -0.017 0.000 0.645 330 V HN 0.346 nan 8.190 nan 0.000 0.447 331 L N -0.563 120.642 121.223 -0.031 0.000 2.131 331 L HA -0.150 4.190 4.340 0.000 0.000 0.210 331 L C 2.745 179.592 176.870 -0.038 0.000 1.092 331 L CA 1.289 56.101 54.840 -0.048 0.000 0.759 331 L CB -0.599 41.451 42.059 -0.015 0.000 0.903 331 L HN 0.344 nan 8.230 nan 0.000 0.435 332 E N -0.105 120.086 120.200 -0.015 0.000 2.072 332 E HA -0.195 4.155 4.350 0.000 0.000 0.191 332 E C 2.266 178.877 176.600 0.019 0.000 0.985 332 E CA 0.977 57.377 56.400 -0.001 0.000 0.801 332 E CB -0.065 29.617 29.700 -0.029 0.000 0.750 332 E HN 0.486 nan 8.360 nan 0.000 0.452 333 Q N 0.116 119.914 119.800 -0.003 0.000 2.167 333 Q HA -0.038 4.303 4.340 0.000 0.000 0.202 333 Q C 2.385 178.455 176.000 0.118 0.000 0.970 333 Q CA 0.625 56.457 55.803 0.049 0.000 0.855 333 Q CB -0.173 28.563 28.738 -0.003 0.000 0.911 333 Q HN 0.339 nan 8.270 nan 0.000 0.438 334 L N 0.177 121.378 121.223 -0.037 0.000 2.478 334 L HA -0.044 4.296 4.340 0.000 0.000 0.223 334 L C 2.537 179.375 176.870 -0.053 0.000 1.140 334 L CA 0.250 54.987 54.840 -0.172 0.000 0.842 334 L CB -0.255 41.619 42.059 -0.309 0.000 0.953 334 L HN 0.167 nan 8.230 nan 0.000 0.452 335 R N 0.542 121.034 120.500 -0.013 0.000 2.109 335 R HA -0.180 4.160 4.340 0.000 0.000 0.227 335 R C 0.098 176.275 176.300 -0.205 0.000 1.132 335 R CA 1.773 57.799 56.100 -0.123 0.000 0.907 335 R CB -0.131 30.134 30.300 -0.060 0.000 0.825 335 R HN 0.232 nan 8.270 nan 0.000 0.432 336 W N 0.392 121.760 121.300 0.113 0.000 2.024 336 W HA 0.281 4.941 4.660 0.000 0.000 0.318 336 W C -1.117 175.494 176.519 0.153 0.000 0.817 336 W CA -0.643 56.769 57.345 0.112 0.000 1.745 336 W CB 0.295 29.802 29.460 0.078 0.000 1.940 336 W HN 0.078 nan 8.180 nan 0.000 0.346 337 F N 2.145 122.169 119.950 0.123 0.000 2.610 337 F HA 0.666 5.193 4.527 0.000 0.000 0.355 337 F C 0.759 176.590 175.800 0.051 0.000 1.140 337 F CA -0.562 57.482 58.000 0.073 0.000 1.037 337 F CB 0.311 39.321 39.000 0.017 0.000 1.287 337 F HN 0.319 nan 8.300 nan 0.000 0.457 338 A N 3.352 126.255 122.820 0.138 0.000 5.695 338 A HA 0.091 4.412 4.320 0.000 0.000 0.297 338 A C 0.581 178.270 177.584 0.175 0.000 1.947 338 A CA 0.899 53.027 52.037 0.152 0.000 0.717 338 A CB -1.880 17.247 19.000 0.210 0.000 1.252 338 A HN 1.754 nan 8.150 nan 0.000 0.378 339 G N -3.482 105.402 108.800 0.141 0.000 3.022 339 G HA2 0.549 4.509 3.960 0.000 0.000 0.284 339 G HA3 0.549 4.509 3.960 0.000 0.000 0.284 339 G C 0.310 175.249 174.900 0.065 0.000 1.375 339 G CA 0.410 45.565 45.100 0.091 0.000 0.902 339 G HN 0.697 nan 8.290 nan 0.000 0.538 340 K N -0.440 119.979 120.400 0.031 0.000 2.097 340 K HA -0.115 4.205 4.320 0.000 0.000 0.206 340 K C 2.532 179.149 176.600 0.028 0.000 1.049 340 K CA 1.407 57.702 56.287 0.013 0.000 0.933 340 K CB -0.283 32.218 32.500 0.001 0.000 0.717 340 K HN 0.453 nan 8.250 nan 0.000 0.442 341 Q N 0.458 120.282 119.800 0.040 0.000 2.061 341 Q HA -0.110 4.230 4.340 0.000 0.000 0.204 341 Q C 2.253 178.287 176.000 0.056 0.000 0.984 341 Q CA 1.352 57.181 55.803 0.045 0.000 0.846 341 Q CB -0.445 28.321 28.738 0.048 0.000 0.902 341 Q HN 0.030 nan 8.270 nan 0.000 0.421 342 V N 0.646 120.606 119.914 0.076 0.000 2.379 342 V HA -0.202 3.918 4.120 0.000 0.000 0.245 342 V C 1.869 178.019 176.094 0.094 0.000 1.044 342 V CA 1.641 64.000 62.300 0.099 0.000 1.036 342 V CB -0.338 31.565 31.823 0.134 0.000 0.664 342 V HN 0.312 nan 8.190 nan 0.000 0.453 343 K N -0.057 120.389 120.400 0.076 0.000 2.283 343 K HA -0.063 4.257 4.320 0.000 0.000 0.202 343 K C 2.232 178.824 176.600 -0.012 0.000 1.048 343 K CA 1.274 57.566 56.287 0.008 0.000 0.948 343 K CB -0.163 32.306 32.500 -0.052 0.000 0.742 343 K HN 0.351 nan 8.250 nan 0.000 0.458 344 S N 0.607 116.312 115.700 0.009 0.000 2.481 344 S HA -0.071 4.399 4.470 0.000 0.000 0.231 344 S C 1.888 176.503 174.600 0.024 0.000 0.996 344 S CA 1.174 59.380 58.200 0.010 0.000 0.942 344 S CB 0.145 63.355 63.200 0.016 0.000 0.768 344 S HN 0.323 nan 8.310 nan 0.000 0.520 345 V N -2.192 117.745 119.914 0.038 0.000 3.484 345 V HA 0.585 4.706 4.120 0.000 0.000 0.252 345 V C 0.670 176.795 176.094 0.052 0.000 1.282 345 V CA 0.049 62.379 62.300 0.051 0.000 1.104 345 V CB -0.601 31.260 31.823 0.063 0.000 0.868 345 V HN 0.255 nan 8.190 nan 0.000 0.457 346 A N 2.621 125.474 122.820 0.055 0.000 2.492 346 A HA 0.578 4.898 4.320 0.000 0.000 0.254 346 A C 0.727 178.329 177.584 0.031 0.000 1.091 346 A CA 0.751 52.826 52.037 0.064 0.000 0.768 346 A CB -0.292 18.773 19.000 0.108 0.000 1.028 346 A HN 1.093 nan 8.150 nan 0.000 0.498 347 S N 2.832 118.553 115.700 0.035 0.000 2.632 347 S HA 0.442 4.912 4.470 0.000 0.000 0.271 347 S C 1.058 175.667 174.600 0.015 0.000 1.260 347 S CA -0.708 57.501 58.200 0.014 0.000 1.010 347 S CB 0.933 64.143 63.200 0.018 0.000 0.965 347 S HN 0.665 nan 8.310 nan 0.000 0.534 348 L N 1.623 122.837 121.223 -0.015 0.000 2.005 348 L HA 0.035 4.375 4.340 0.000 0.000 0.207 348 L C 2.633 179.533 176.870 0.049 0.000 1.072 348 L CA 1.859 56.699 54.840 -0.001 0.000 0.744 348 L CB -1.256 40.756 42.059 -0.079 0.000 0.895 348 L HN 1.034 nan 8.230 nan 0.000 0.433 349 G N -0.957 107.857 108.800 0.023 0.000 2.442 349 G HA2 -0.241 3.719 3.960 0.000 0.000 0.219 349 G HA3 -0.241 3.719 3.960 0.000 0.000 0.219 349 G C 1.463 176.400 174.900 0.062 0.000 1.141 349 G CA 0.726 45.847 45.100 0.037 0.000 0.763 349 G HN 0.547 nan 8.290 nan 0.000 0.554 350 G N 0.799 109.630 108.800 0.050 0.000 2.446 350 G HA2 -0.304 3.656 3.960 0.000 0.000 0.217 350 G HA3 -0.304 3.656 3.960 0.000 0.000 0.217 350 G C 1.645 176.597 174.900 0.086 0.000 1.168 350 G CA 1.211 46.342 45.100 0.052 0.000 0.771 350 G HN 0.557 nan 8.290 nan 0.000 0.551 351 N N 0.114 118.884 118.700 0.117 0.000 2.120 351 N HA -0.050 4.691 4.740 0.000 0.000 0.188 351 N C 2.234 177.855 175.510 0.185 0.000 1.024 351 N CA 1.161 54.302 53.050 0.153 0.000 0.852 351 N CB -0.185 38.417 38.487 0.191 0.000 1.003 351 N HN 0.406 nan 8.380 nan 0.000 0.424 352 I N 0.371 121.081 120.570 0.232 0.000 2.099 352 I HA -0.248 3.922 4.170 0.000 0.000 0.239 352 I C 1.619 177.940 176.117 0.340 0.000 1.066 352 I CA 0.838 62.337 61.300 0.332 0.000 1.324 352 I CB -0.318 37.858 38.000 0.293 0.000 1.037 352 I HN 0.240 nan 8.210 nan 0.000 0.401 353 I N 0.439 121.140 120.570 0.220 0.000 2.546 353 I HA -0.169 4.001 4.170 0.000 0.000 0.255 353 I C 2.568 178.744 176.117 0.097 0.000 1.163 353 I CA 1.396 62.791 61.300 0.159 0.000 1.457 353 I CB -1.710 36.338 38.000 0.079 0.000 1.092 353 I HN 0.241 nan 8.210 nan 0.000 0.434 354 T N 1.395 115.997 114.554 0.079 0.000 2.759 354 T HA -0.095 4.255 4.350 0.000 0.000 0.269 354 T C 1.338 176.043 174.700 0.010 0.000 1.042 354 T CA 1.383 63.499 62.100 0.027 0.000 1.140 354 T CB -0.322 68.565 68.868 0.031 0.000 0.864 354 T HN 0.551 nan 8.240 nan 0.000 0.455 355 A N 1.483 124.344 122.820 0.068 0.000 2.745 355 A HA -0.147 4.173 4.320 0.000 0.000 0.296 355 A C 0.918 178.426 177.584 -0.128 0.000 1.500 355 A CA 0.707 52.744 52.037 0.000 0.000 0.766 355 A CB -2.215 16.866 19.000 0.136 0.000 1.030 355 A HN 0.571 nan 8.150 nan 0.000 0.489 356 S N -0.299 115.346 115.700 -0.090 0.000 2.549 356 S HA 0.434 4.904 4.470 0.000 0.000 0.283 356 S C -0.472 174.080 174.600 -0.079 0.000 1.320 356 S CA -0.559 57.597 58.200 -0.073 0.000 1.058 356 S CB 0.602 63.785 63.200 -0.029 0.000 0.882 356 S HN 0.309 nan 8.310 nan 0.000 0.498 357 P HA -0.068 nan 4.420 nan 0.000 0.221 357 P C 0.770 178.064 177.300 -0.009 0.000 1.145 357 P CA 1.110 64.214 63.100 0.005 0.000 0.795 357 P CB -0.187 31.574 31.700 0.101 0.000 0.775 358 I N -5.618 114.950 120.570 -0.003 0.000 3.914 358 I HA 0.283 4.453 4.170 0.000 0.000 0.333 358 I C 0.467 176.572 176.117 -0.021 0.000 1.449 358 I CA -0.527 60.772 61.300 -0.001 0.000 1.135 358 I CB -0.099 37.907 38.000 0.009 0.000 1.073 358 I HN -0.255 nan 8.210 nan 0.000 0.401 359 S N 1.576 117.253 115.700 -0.037 0.000 2.546 359 S HA -0.026 4.444 4.470 0.000 0.000 0.290 359 S C 0.920 175.510 174.600 -0.016 0.000 1.290 359 S CA 0.115 58.301 58.200 -0.023 0.000 1.069 359 S CB 0.315 63.501 63.200 -0.023 0.000 0.846 359 S HN 0.415 nan 8.310 nan 0.000 0.495 360 D N 3.827 124.239 120.400 0.019 0.000 2.323 360 D HA 0.050 4.690 4.640 0.000 0.000 0.209 360 D C 1.545 177.814 176.300 -0.052 0.000 0.973 360 D CA 0.707 54.722 54.000 0.026 0.000 0.874 360 D CB 0.174 41.041 40.800 0.111 0.000 0.930 360 D HN 0.549 nan 8.370 nan 0.000 0.521 361 L N 0.286 121.449 121.223 -0.099 0.000 2.221 361 L HA 0.037 4.378 4.340 0.000 0.000 0.202 361 L C 2.013 178.577 176.870 -0.510 0.000 1.074 361 L CA 0.254 54.830 54.840 -0.439 0.000 0.795 361 L CB -0.308 41.501 42.059 -0.416 0.000 0.960 361 L HN -0.169 nan 8.230 nan 0.000 0.458 362 N N 0.650 119.278 118.700 -0.120 0.000 2.149 362 N HA -0.136 4.604 4.740 0.000 0.000 0.188 362 N C -0.823 174.734 175.510 0.079 0.000 1.019 362 N CA 1.481 54.588 53.050 0.094 0.000 0.857 362 N CB -1.347 37.180 38.487 0.067 0.000 0.997 362 N HN 0.226 nan 8.380 nan 0.000 0.426 363 P HA -0.049 nan 4.420 nan 0.000 0.218 363 P C 1.692 179.008 177.300 0.026 0.000 1.149 363 P CA 0.648 63.753 63.100 0.008 0.000 0.817 363 P CB 0.163 31.837 31.700 -0.044 0.000 0.785 364 V N -1.464 118.422 119.914 -0.047 0.000 2.407 364 V HA -0.168 3.952 4.120 0.000 0.000 0.245 364 V C 2.122 178.308 176.094 0.154 0.000 1.041 364 V CA 1.547 63.893 62.300 0.077 0.000 1.040 364 V CB -1.234 30.530 31.823 -0.097 0.000 0.671 364 V HN 0.053 nan 8.190 nan 0.000 0.455 365 F N -0.869 119.139 119.950 0.097 0.000 2.171 365 F HA -0.237 4.290 4.527 0.000 0.000 0.300 365 F C 2.478 178.325 175.800 0.077 0.000 1.090 365 F CA 1.685 59.717 58.000 0.053 0.000 1.293 365 F CB -0.239 38.788 39.000 0.045 0.000 1.013 365 F HN 0.124 nan 8.300 nan 0.000 0.486 366 M N 0.447 120.232 119.600 0.308 0.000 2.132 366 M HA -0.134 4.346 4.480 0.000 0.000 0.263 366 M C 2.429 178.847 176.300 0.197 0.000 1.065 366 M CA 1.783 57.232 55.300 0.248 0.000 1.122 366 M CB -0.209 32.562 32.600 0.286 0.000 1.365 366 M HN 0.127 nan 8.290 nan 0.000 0.411 367 A N -0.044 122.898 122.820 0.203 0.000 1.933 367 A HA -0.163 4.157 4.320 0.000 0.000 0.218 367 A C 2.126 179.876 177.584 0.277 0.000 1.175 367 A CA 2.157 54.317 52.037 0.205 0.000 0.628 367 A CB -0.909 18.185 19.000 0.156 0.000 0.814 367 A HN 0.716 nan 8.150 nan 0.000 0.444 368 S N -2.058 113.804 115.700 0.271 0.000 2.524 368 S HA 0.375 4.845 4.470 0.000 0.000 0.216 368 S C 1.360 175.995 174.600 0.060 0.000 0.987 368 S CA 0.972 59.246 58.200 0.122 0.000 0.909 368 S CB -0.352 62.793 63.200 -0.093 0.000 0.781 368 S HN 1.929 nan 8.310 nan 0.000 0.521 369 G N 1.558 110.407 108.800 0.080 0.000 2.221 369 G HA2 -0.251 3.709 3.960 0.000 0.000 0.265 369 G HA3 -0.251 3.709 3.960 0.000 0.000 0.265 369 G C 0.089 174.975 174.900 -0.024 0.000 1.041 369 G CA 0.257 45.374 45.100 0.028 0.000 0.807 369 G HN 0.573 nan 8.290 nan 0.000 0.502 370 T N 0.928 115.472 114.554 -0.017 0.000 2.891 370 T HA 0.201 4.551 4.350 0.000 0.000 0.296 370 T C 0.883 175.475 174.700 -0.179 0.000 1.025 370 T CA 0.619 62.654 62.100 -0.108 0.000 1.149 370 T CB 0.522 69.295 68.868 -0.159 0.000 1.007 370 T HN 0.384 nan 8.240 nan 0.000 0.528 371 K N 3.554 123.843 120.400 -0.185 0.000 2.201 371 K HA 0.397 4.717 4.320 0.000 0.000 0.278 371 K C -0.393 176.071 176.600 -0.227 0.000 1.027 371 K CA -0.464 55.712 56.287 -0.185 0.000 0.909 371 K CB 1.047 33.465 32.500 -0.136 0.000 1.062 371 K HN 0.466 nan 8.250 nan 0.000 0.465 372 L N 2.492 123.562 121.223 -0.255 0.000 2.296 372 L HA 0.320 4.660 4.340 0.000 0.000 0.286 372 L C -0.000 176.767 176.870 -0.170 0.000 1.023 372 L CA -0.707 53.978 54.840 -0.258 0.000 0.812 372 L CB 1.660 43.480 42.059 -0.400 0.000 1.223 372 L HN 0.512 nan 8.230 nan 0.000 0.421 373 T N 4.595 119.071 114.554 -0.129 0.000 2.743 373 T HA 0.606 4.956 4.350 0.000 0.000 0.292 373 T C -0.106 174.556 174.700 -0.062 0.000 0.972 373 T CA -0.139 61.909 62.100 -0.087 0.000 0.967 373 T CB 0.680 69.502 68.868 -0.077 0.000 0.926 373 T HN 0.270 nan 8.240 nan 0.000 0.459 374 I N 3.218 123.762 120.570 -0.044 0.000 2.465 374 I HA 0.614 4.784 4.170 0.000 0.000 0.291 374 I C -0.593 175.513 176.117 -0.018 0.000 1.014 374 I CA -0.961 60.327 61.300 -0.019 0.000 1.093 374 I CB 2.037 40.041 38.000 0.007 0.000 1.267 374 I HN 0.254 nan 8.210 nan 0.000 0.431 375 V N 4.668 124.573 119.914 -0.016 0.000 2.841 375 V HA 0.644 4.764 4.120 0.000 0.000 0.310 375 V C -0.372 175.712 176.094 -0.016 0.000 1.090 375 V CA -0.268 62.021 62.300 -0.018 0.000 0.930 375 V CB 2.472 34.283 31.823 -0.020 0.000 1.014 375 V HN 0.906 nan 8.190 nan 0.000 0.425 376 S N 4.584 120.274 115.700 -0.017 0.000 2.740 376 S HA 0.651 5.121 4.470 0.000 0.000 0.300 376 S C -0.377 174.212 174.600 -0.018 0.000 1.147 376 S CA -0.942 57.248 58.200 -0.018 0.000 0.871 376 S CB 1.627 64.817 63.200 -0.018 0.000 1.173 376 S HN 0.676 nan 8.310 nan 0.000 0.510 377 R N 0.129 120.618 120.500 -0.019 0.000 2.480 377 R HA 0.369 4.709 4.340 0.000 0.000 0.303 377 R C 1.535 177.825 176.300 -0.017 0.000 0.985 377 R CA 1.743 57.833 56.100 -0.018 0.000 1.051 377 R CB -0.722 29.566 30.300 -0.021 0.000 0.935 377 R HN 1.274 nan 8.270 nan 0.000 0.410 378 G N 2.383 111.173 108.800 -0.015 0.000 2.900 378 G HA2 -0.359 3.601 3.960 0.000 0.000 0.223 378 G HA3 -0.359 3.601 3.960 0.000 0.000 0.223 378 G C 0.178 175.069 174.900 -0.015 0.000 1.293 378 G CA 0.376 45.467 45.100 -0.015 0.000 0.792 378 G HN 0.773 nan 8.290 nan 0.000 0.527 379 T N -1.617 112.927 114.554 -0.015 0.000 2.929 379 T HA 0.716 5.066 4.350 0.000 0.000 0.284 379 T C -0.276 174.414 174.700 -0.017 0.000 1.014 379 T CA 0.245 62.336 62.100 -0.015 0.000 1.051 379 T CB 2.421 71.280 68.868 -0.015 0.000 1.028 379 T HN 0.969 nan 8.240 nan 0.000 0.485 380 R N 1.389 121.878 120.500 -0.018 0.000 2.515 380 R HA 0.483 4.823 4.340 0.000 0.000 0.278 380 R C -1.210 175.077 176.300 -0.023 0.000 1.107 380 R CA -0.757 55.330 56.100 -0.021 0.000 0.945 380 R CB 1.255 31.541 30.300 -0.022 0.000 1.219 380 R HN 1.046 nan 8.270 nan 0.000 0.434 381 R N 1.321 121.806 120.500 -0.026 0.000 2.707 381 R HA 0.541 4.882 4.340 0.000 0.000 0.272 381 R C -1.621 174.653 176.300 -0.042 0.000 1.011 381 R CA -0.922 55.160 56.100 -0.030 0.000 0.893 381 R CB 2.328 32.614 30.300 -0.022 0.000 1.233 381 R HN 0.359 nan 8.270 nan 0.000 0.464 382 T N 1.942 116.467 114.554 -0.049 0.000 2.840 382 T HA 0.442 4.792 4.350 0.000 0.000 0.287 382 T C -0.685 173.970 174.700 -0.075 0.000 0.991 382 T CA -0.663 61.395 62.100 -0.070 0.000 0.964 382 T CB 1.417 70.244 68.868 -0.068 0.000 0.954 382 T HN 0.532 nan 8.240 nan 0.000 0.438 383 V N 1.886 121.737 119.914 -0.104 0.000 2.656 383 V HA 0.805 4.925 4.120 0.000 0.000 0.307 383 V C -2.863 173.137 176.094 -0.158 0.000 1.051 383 V CA -3.114 59.120 62.300 -0.110 0.000 0.893 383 V CB 1.847 33.614 31.823 -0.093 0.000 0.999 383 V HN 0.532 nan 8.190 nan 0.000 0.426 384 P HA 0.177 nan 4.420 nan 0.000 0.271 384 P C -0.274 176.924 177.300 -0.170 0.000 1.216 384 P CA -0.279 62.744 63.100 -0.127 0.000 0.776 384 P CB 0.824 32.485 31.700 -0.066 0.000 0.881 385 M N 3.524 122.998 119.600 -0.209 0.000 2.219 385 M HA 0.080 4.560 4.480 0.000 0.000 0.353 385 M C -0.181 176.099 176.300 -0.033 0.000 1.304 385 M CA 0.793 55.956 55.300 -0.228 0.000 1.115 385 M CB 0.018 32.495 32.600 -0.204 0.000 1.664 385 M HN 0.422 nan 8.290 nan 0.000 0.459 386 D N 2.370 122.774 120.400 0.007 0.000 2.867 386 D HA 0.159 4.799 4.640 0.000 0.000 0.308 386 D C 0.840 177.229 176.300 0.147 0.000 1.202 386 D CA -0.287 53.774 54.000 0.102 0.000 1.035 386 D CB -0.028 40.813 40.800 0.068 0.000 1.427 386 D HN 0.709 nan 8.370 nan 0.000 0.570 387 H N -1.174 117.988 119.070 0.154 0.000 2.422 387 H HA -0.120 4.436 4.556 0.000 0.000 0.298 387 H C 1.334 176.770 175.328 0.179 0.000 1.098 387 H CA 2.216 58.377 56.048 0.189 0.000 1.315 387 H CB -1.115 28.733 29.762 0.143 0.000 1.382 387 H HN 0.518 nan 8.280 nan 0.000 0.523 388 T N -2.377 111.949 114.554 -0.381 0.000 3.072 388 T HA -0.114 4.236 4.350 0.000 0.000 0.266 388 T C 1.756 176.408 174.700 -0.081 0.000 1.127 388 T CA 0.300 62.262 62.100 -0.231 0.000 1.107 388 T CB -0.876 67.815 68.868 -0.295 0.000 0.910 388 T HN 0.236 nan 8.240 nan 0.000 0.513 389 F N 1.728 121.524 119.950 -0.258 0.000 2.293 389 F HA 0.307 4.834 4.527 0.000 0.000 0.300 389 F C -0.065 175.398 175.800 -0.561 0.000 1.086 389 F CA -0.567 57.159 58.000 -0.456 0.000 1.375 389 F CB -0.106 38.503 39.000 -0.651 0.000 1.045 389 F HN 0.168 nan 8.300 nan 0.000 0.516 390 F N 1.789 121.735 119.950 -0.007 0.000 2.359 390 F HA 0.335 4.862 4.527 0.000 0.000 0.370 390 F C -1.604 174.185 175.800 -0.019 0.000 1.077 390 F CA -2.021 55.944 58.000 -0.058 0.000 1.136 390 F CB 0.467 39.495 39.000 0.046 0.000 1.387 390 F HN -0.203 nan 8.300 nan 0.000 0.468 391 P HA 0.007 nan 4.420 nan 0.000 0.221 391 P C 0.062 177.416 177.300 0.090 0.000 1.155 391 P CA 0.782 63.918 63.100 0.060 0.000 0.812 391 P CB 0.625 32.323 31.700 -0.003 0.000 0.801 392 S N -2.650 113.108 115.700 0.095 0.000 2.688 392 S HA 0.315 4.785 4.470 0.000 0.000 0.275 392 S C -1.026 173.660 174.600 0.145 0.000 1.175 392 S CA -0.940 57.332 58.200 0.119 0.000 0.818 392 S CB 0.256 63.516 63.200 0.100 0.000 1.157 392 S HN -0.023 nan 8.310 nan 0.000 0.482 393 Y N 2.845 123.169 120.300 0.041 0.000 2.865 393 Y HA 0.119 4.669 4.550 0.000 0.000 0.338 393 Y C 1.330 177.254 175.900 0.039 0.000 1.269 393 Y CA 1.065 59.185 58.100 0.034 0.000 1.585 393 Y CB 0.021 38.497 38.460 0.026 0.000 1.224 393 Y HN 0.799 nan 8.280 nan 0.000 0.554 394 R N 2.003 122.216 120.500 -0.479 0.000 4.000 394 R HA -0.264 4.076 4.340 0.000 0.000 0.362 394 R C -0.407 175.800 176.300 -0.155 0.000 1.183 394 R CA 1.244 57.089 56.100 -0.425 0.000 1.011 394 R CB -1.590 28.311 30.300 -0.666 0.000 1.501 394 R HN 0.745 nan 8.270 nan 0.000 0.553 395 K N 1.114 121.479 120.400 -0.059 0.000 2.203 395 K HA 0.412 4.732 4.320 0.000 0.000 0.251 395 K C 0.077 176.648 176.600 -0.048 0.000 0.944 395 K CA 0.005 56.266 56.287 -0.044 0.000 0.829 395 K CB 1.512 33.995 32.500 -0.028 0.000 1.125 395 K HN 0.125 nan 8.250 nan 0.000 0.430 396 T N -0.289 114.143 114.554 -0.204 0.000 2.907 396 T HA 0.330 4.680 4.350 0.000 0.000 0.290 396 T C -0.380 173.968 174.700 -0.587 0.000 1.066 396 T CA -0.889 60.859 62.100 -0.586 0.000 1.012 396 T CB 0.922 69.322 68.868 -0.780 0.000 1.184 396 T HN 0.303 nan 8.240 nan 0.000 0.522 397 L N 1.662 122.351 121.223 -0.889 0.000 2.533 397 L HA 0.463 4.803 4.340 0.000 0.000 0.239 397 L C -0.824 175.896 176.870 -0.249 0.000 1.376 397 L CA -0.088 54.495 54.840 -0.428 0.000 1.240 397 L CB -1.506 40.387 42.059 -0.277 0.000 1.487 397 L HN 0.520 nan 8.230 nan 0.000 0.419 398 L N 0.458 121.558 121.223 -0.206 0.000 2.365 398 L HA 0.571 4.912 4.340 0.000 0.000 0.273 398 L C 0.836 177.666 176.870 -0.067 0.000 1.000 398 L CA -0.794 53.994 54.840 -0.087 0.000 0.819 398 L CB 1.831 43.850 42.059 -0.067 0.000 1.284 398 L HN 0.401 nan 8.230 nan 0.000 0.418 399 G N 2.148 110.924 108.800 -0.039 0.000 2.594 399 G HA2 0.224 4.184 3.960 0.000 0.000 0.243 399 G HA3 0.224 4.184 3.960 0.000 0.000 0.243 399 G C -1.475 173.406 174.900 -0.031 0.000 1.229 399 G CA -0.814 44.266 45.100 -0.033 0.000 0.843 399 G HN 0.502 nan 8.290 nan 0.000 0.578 400 P HA -0.135 nan 4.420 nan 0.000 0.217 400 P C 0.923 178.209 177.300 -0.023 0.000 1.148 400 P CA 1.357 64.443 63.100 -0.024 0.000 0.834 400 P CB 0.339 32.028 31.700 -0.017 0.000 0.783 401 E N -0.787 119.399 120.200 -0.023 0.000 2.474 401 E HA 0.076 4.426 4.350 0.000 0.000 0.195 401 E C 0.345 176.931 176.600 -0.023 0.000 1.039 401 E CA -0.081 56.304 56.400 -0.023 0.000 0.881 401 E CB 0.178 29.863 29.700 -0.024 0.000 0.970 401 E HN 0.485 nan 8.360 nan 0.000 0.486 402 E N 1.136 121.323 120.200 -0.022 0.000 2.277 402 E HA 0.399 4.750 4.350 0.000 0.000 0.274 402 E C -0.358 176.231 176.600 -0.019 0.000 1.022 402 E CA -0.557 55.832 56.400 -0.018 0.000 0.853 402 E CB 1.526 31.219 29.700 -0.011 0.000 1.086 402 E HN 0.039 nan 8.360 nan 0.000 0.397 403 I N -1.022 119.539 120.570 -0.015 0.000 2.828 403 I HA 0.372 4.542 4.170 0.000 0.000 0.302 403 I C -1.089 175.026 176.117 -0.005 0.000 1.101 403 I CA -1.334 59.956 61.300 -0.015 0.000 1.031 403 I CB 1.076 39.060 38.000 -0.027 0.000 1.231 403 I HN 0.274 nan 8.210 nan 0.000 0.427 404 L N 4.163 125.388 121.223 0.004 0.000 2.361 404 L HA 0.314 4.654 4.340 0.000 0.000 0.278 404 L C 0.337 177.196 176.870 -0.017 0.000 1.113 404 L CA 0.171 55.011 54.840 0.000 0.000 0.849 404 L CB 1.045 43.115 42.059 0.018 0.000 1.155 404 L HN 0.871 nan 8.230 nan 0.000 0.452 405 L N 3.831 125.037 121.223 -0.029 0.000 2.200 405 L HA 0.369 4.709 4.340 0.000 0.000 0.200 405 L C 0.587 177.436 176.870 -0.035 0.000 1.072 405 L CA 1.267 56.089 54.840 -0.029 0.000 0.787 405 L CB 0.047 42.087 42.059 -0.031 0.000 0.957 405 L HN 0.843 nan 8.230 nan 0.000 0.459 406 S N -1.684 113.983 115.700 -0.055 0.000 2.596 406 S HA 0.677 5.147 4.470 0.000 0.000 0.270 406 S C -0.969 173.568 174.600 -0.105 0.000 1.155 406 S CA -0.752 57.409 58.200 -0.064 0.000 0.827 406 S CB 1.589 64.748 63.200 -0.069 0.000 1.130 406 S HN -0.041 nan 8.310 nan 0.000 0.467 407 I N 0.957 121.461 120.570 -0.110 0.000 2.478 407 I HA 0.458 4.628 4.170 0.000 0.000 0.287 407 I C -0.518 175.506 176.117 -0.155 0.000 1.042 407 I CA -0.153 61.033 61.300 -0.190 0.000 1.067 407 I CB 2.022 39.854 38.000 -0.281 0.000 1.233 407 I HN 0.825 nan 8.210 nan 0.000 0.431 408 E N 7.078 127.165 120.200 -0.188 0.000 2.092 408 E HA 0.481 4.831 4.350 0.000 0.000 0.271 408 E C -1.010 175.497 176.600 -0.155 0.000 0.919 408 E CA -0.578 55.722 56.400 -0.167 0.000 0.760 408 E CB 0.960 30.565 29.700 -0.158 0.000 1.106 408 E HN 0.520 nan 8.360 nan 0.000 0.408 409 I N 7.495 128.008 120.570 -0.095 0.000 2.352 409 I HA 0.219 4.389 4.170 0.000 0.000 0.290 409 I C -1.914 174.220 176.117 0.029 0.000 1.036 409 I CA -1.991 59.309 61.300 -0.000 0.000 1.336 409 I CB 0.820 38.893 38.000 0.122 0.000 1.407 409 I HN 0.341 nan 8.210 nan 0.000 0.497 410 P HA 0.098 nan 4.420 nan 0.000 0.278 410 P C -1.057 176.055 177.300 -0.313 0.000 1.238 410 P CA -0.171 62.837 63.100 -0.153 0.000 0.794 410 P CB 0.460 32.091 31.700 -0.115 0.000 0.955 411 Y N 0.199 120.386 120.300 -0.188 0.000 2.480 411 Y HA 0.078 4.628 4.550 0.000 0.000 0.338 411 Y C 1.756 177.466 175.900 -0.317 0.000 1.220 411 Y CA 0.038 57.901 58.100 -0.395 0.000 1.430 411 Y CB 0.278 38.611 38.460 -0.211 0.000 1.311 411 Y HN 0.340 nan 8.280 nan 0.000 0.575 412 S N 3.011 118.594 115.700 -0.196 0.000 2.584 412 S HA 0.549 5.019 4.470 0.000 0.000 0.273 412 S C -0.264 174.258 174.600 -0.130 0.000 1.311 412 S CA -1.120 56.980 58.200 -0.167 0.000 1.034 412 S CB 1.176 64.262 63.200 -0.189 0.000 0.939 412 S HN 0.634 nan 8.310 nan 0.000 0.513 413 R N 0.529 120.948 120.500 -0.135 0.000 2.549 413 R HA 0.369 4.709 4.340 0.000 0.000 0.259 413 R C -0.049 176.146 176.300 -0.176 0.000 1.095 413 R CA -0.912 55.113 56.100 -0.125 0.000 1.148 413 R CB 0.345 30.587 30.300 -0.096 0.000 1.181 413 R HN 0.637 nan 8.270 nan 0.000 0.571 414 E N 1.908 122.024 120.200 -0.140 0.000 2.437 414 E HA -0.097 4.253 4.350 0.000 0.000 0.263 414 E C -0.169 176.316 176.600 -0.192 0.000 1.030 414 E CA 0.628 56.939 56.400 -0.148 0.000 0.934 414 E CB 0.091 29.741 29.700 -0.082 0.000 0.943 414 E HN 0.567 nan 8.360 nan 0.000 0.444 415 D N 0.561 120.810 120.400 -0.252 0.000 3.059 415 D HA -0.223 4.417 4.640 0.000 0.000 0.220 415 D C 0.029 176.057 176.300 -0.454 0.000 1.169 415 D CA 1.183 55.056 54.000 -0.211 0.000 0.902 415 D CB -0.761 40.061 40.800 0.036 0.000 1.116 415 D HN 0.565 nan 8.370 nan 0.000 0.417 416 E N -0.386 119.373 120.200 -0.735 0.000 2.176 416 E HA 0.549 4.899 4.350 0.000 0.000 0.267 416 E C -0.931 175.207 176.600 -0.770 0.000 0.893 416 E CA -0.518 55.540 56.400 -0.569 0.000 0.761 416 E CB 1.073 30.607 29.700 -0.276 0.000 1.133 416 E HN -0.088 nan 8.360 nan 0.000 0.409 417 F N 3.260 123.219 119.950 0.015 0.000 2.588 417 F HA 0.612 5.139 4.527 0.000 0.000 0.314 417 F C -0.762 175.201 175.800 0.271 0.000 1.069 417 F CA -0.951 57.104 58.000 0.091 0.000 0.931 417 F CB 1.643 40.638 39.000 -0.008 0.000 1.260 417 F HN 0.391 nan 8.300 nan 0.000 0.465 418 F N 0.374 120.515 119.950 0.319 0.000 2.608 418 F HA 0.713 5.240 4.527 0.000 0.000 0.309 418 F C -0.902 174.975 175.800 0.129 0.000 1.103 418 F CA -0.281 57.824 58.000 0.174 0.000 0.954 418 F CB 2.009 41.023 39.000 0.024 0.000 1.267 418 F HN 0.404 nan 8.300 nan 0.000 0.444 419 S N 2.322 117.728 115.700 -0.491 0.000 2.588 419 S HA 0.946 5.416 4.470 0.000 0.000 0.275 419 S C -1.471 172.630 174.600 -0.833 0.000 1.130 419 S CA -0.601 57.324 58.200 -0.459 0.000 0.855 419 S CB 1.903 64.942 63.200 -0.268 0.000 1.116 419 S HN 0.894 nan 8.310 nan 0.000 0.472 420 A N 1.577 123.905 122.820 -0.820 0.000 2.449 420 A HA 0.922 5.242 4.320 0.000 0.000 0.302 420 A C -1.634 175.341 177.584 -1.016 0.000 1.048 420 A CA -0.545 51.069 52.037 -0.704 0.000 0.708 420 A CB 0.758 19.613 19.000 -0.241 0.000 1.274 420 A HN 0.609 nan 8.150 nan 0.000 0.410 421 F N 0.717 120.433 119.950 -0.390 0.000 2.613 421 F HA 0.703 5.230 4.527 0.000 0.000 0.314 421 F C 0.156 175.628 175.800 -0.546 0.000 1.075 421 F CA -0.598 57.018 58.000 -0.640 0.000 0.945 421 F CB 2.710 40.868 39.000 -1.404 0.000 1.310 421 F HN 0.649 nan 8.300 nan 0.000 0.467 422 K N 0.783 121.070 120.400 -0.187 0.000 2.542 422 K HA 0.369 4.689 4.320 0.000 0.000 0.259 422 K C -1.528 175.227 176.600 0.259 0.000 0.932 422 K CA -1.101 55.220 56.287 0.058 0.000 0.820 422 K CB 2.370 34.916 32.500 0.076 0.000 1.345 422 K HN 0.697 nan 8.250 nan 0.000 0.432 423 Q N 0.923 120.938 119.800 0.359 0.000 2.349 423 Q HA 0.079 4.419 4.340 0.000 0.000 0.287 423 Q C -0.026 176.105 176.000 0.218 0.000 1.044 423 Q CA 0.480 56.464 55.803 0.301 0.000 0.918 423 Q CB 0.817 29.664 28.738 0.181 0.000 1.242 423 Q HN 0.803 nan 8.270 nan 0.000 0.405 424 A N 3.057 126.009 122.820 0.220 0.000 2.507 424 A HA 0.245 4.565 4.320 0.000 0.000 0.270 424 A C -0.453 177.195 177.584 0.106 0.000 1.318 424 A CA 0.212 52.328 52.037 0.133 0.000 0.924 424 A CB 0.061 19.118 19.000 0.095 0.000 1.061 424 A HN 0.610 nan 8.150 nan 0.000 0.516 425 S N -0.670 115.117 115.700 0.145 0.000 2.549 425 S HA 0.788 5.258 4.470 0.000 0.000 0.280 425 S C -0.727 173.931 174.600 0.096 0.000 1.109 425 S CA -0.824 57.439 58.200 0.104 0.000 0.905 425 S CB 1.928 65.194 63.200 0.110 0.000 1.081 425 S HN 0.412 nan 8.310 nan 0.000 0.477 426 R N 0.620 121.152 120.500 0.053 0.000 2.574 426 R HA 0.528 4.868 4.340 0.000 0.000 0.288 426 R C 0.256 176.569 176.300 0.022 0.000 1.004 426 R CA -0.665 55.458 56.100 0.038 0.000 0.895 426 R CB 1.593 31.901 30.300 0.013 0.000 1.191 426 R HN 0.899 nan 8.270 nan 0.000 0.444 427 R N 1.791 122.306 120.500 0.025 0.000 2.383 427 R HA 0.209 4.549 4.340 0.000 0.000 0.205 427 R C -0.495 175.807 176.300 0.004 0.000 0.875 427 R CA 0.248 56.356 56.100 0.013 0.000 1.039 427 R CB 0.706 31.019 30.300 0.022 0.000 1.267 427 R HN 0.558 nan 8.270 nan 0.000 0.635 428 E N 0.626 120.831 120.200 0.009 0.000 2.249 428 E HA 0.137 4.487 4.350 0.000 0.000 0.263 428 E C -0.302 176.297 176.600 -0.001 0.000 0.950 428 E CA -0.572 55.830 56.400 0.003 0.000 0.827 428 E CB 1.468 31.174 29.700 0.009 0.000 1.220 428 E HN 0.030 nan 8.360 nan 0.000 0.411 429 D N 0.885 121.284 120.400 -0.002 0.000 2.097 429 D HA -0.149 4.491 4.640 0.000 0.000 0.195 429 D C 0.819 177.125 176.300 0.011 0.000 0.989 429 D CA 1.588 55.583 54.000 -0.007 0.000 0.827 429 D CB 0.209 41.008 40.800 -0.003 0.000 0.966 429 D HN 0.501 nan 8.370 nan 0.000 0.456 430 D N -0.430 119.993 120.400 0.039 0.000 2.672 430 D HA 0.076 4.716 4.640 0.000 0.000 0.287 430 D C 0.276 176.621 176.300 0.074 0.000 1.559 430 D CA -0.304 53.732 54.000 0.061 0.000 0.796 430 D CB -0.522 40.339 40.800 0.101 0.000 1.181 430 D HN 0.351 nan 8.370 nan 0.000 0.458 431 I N -4.780 115.818 120.570 0.047 0.000 3.095 431 I HA 0.783 4.953 4.170 0.000 0.000 0.310 431 I C 0.195 176.331 176.117 0.031 0.000 1.196 431 I CA -0.889 60.435 61.300 0.041 0.000 0.985 431 I CB 2.302 40.316 38.000 0.023 0.000 1.250 431 I HN -0.090 nan 8.210 nan 0.000 0.446 432 A N 1.893 124.730 122.820 0.028 0.000 2.869 432 A HA -0.194 4.126 4.320 0.000 0.000 0.280 432 A C 0.167 177.775 177.584 0.039 0.000 1.458 432 A CA 1.106 53.158 52.037 0.026 0.000 0.776 432 A CB -1.651 17.364 19.000 0.025 0.000 1.028 432 A HN 0.774 nan 8.150 nan 0.000 0.547 433 K N 0.904 121.329 120.400 0.043 0.000 2.449 433 K HA 0.509 4.829 4.320 0.000 0.000 0.257 433 K C -0.290 176.353 176.600 0.073 0.000 0.989 433 K CA -0.404 55.918 56.287 0.058 0.000 0.916 433 K CB 1.145 33.678 32.500 0.054 0.000 1.136 433 K HN 0.300 nan 8.250 nan 0.000 0.439 434 V N 3.550 123.506 119.914 0.071 0.000 2.529 434 V HA 0.127 4.247 4.120 0.000 0.000 0.292 434 V C 0.596 176.868 176.094 0.295 0.000 1.028 434 V CA 0.140 62.533 62.300 0.156 0.000 1.074 434 V CB 0.916 32.778 31.823 0.064 0.000 0.958 434 V HN 0.821 nan 8.190 nan 0.000 0.481 435 T N 4.599 119.318 114.554 0.275 0.000 2.956 435 T HA 0.646 4.996 4.350 0.000 0.000 0.312 435 T C -0.845 173.932 174.700 0.129 0.000 1.151 435 T CA -0.267 61.940 62.100 0.178 0.000 1.024 435 T CB 1.202 70.120 68.868 0.083 0.000 1.140 435 T HN 1.165 nan 8.240 nan 0.000 0.473 436 C N 1.497 120.788 119.300 -0.015 0.000 3.173 436 C HA 1.038 5.498 4.460 0.000 0.000 0.310 436 C C 0.191 175.022 174.990 -0.266 0.000 1.306 436 C CA -0.453 58.454 59.018 -0.186 0.000 1.426 436 C CB 0.920 28.472 27.740 -0.313 0.000 1.800 436 C HN 1.222 nan 8.230 nan 0.000 0.470 437 G N 1.570 110.174 108.800 -0.326 0.000 2.542 437 G HA2 0.761 4.721 3.960 0.000 0.000 0.311 437 G HA3 0.761 4.721 3.960 0.000 0.000 0.311 437 G C -1.247 173.269 174.900 -0.640 0.000 1.298 437 G CA -0.744 44.097 45.100 -0.432 0.000 0.973 437 G HN 0.883 nan 8.290 nan 0.000 0.487 438 M N 1.642 120.568 119.600 -1.122 0.000 2.271 438 M HA 0.462 4.942 4.480 0.000 0.000 0.285 438 M C -0.624 174.935 176.300 -1.235 0.000 1.059 438 M CA -0.659 53.975 55.300 -1.110 0.000 0.940 438 M CB 3.313 35.056 32.600 -1.428 0.000 1.636 438 M HN 0.529 nan 8.290 nan 0.000 0.460 439 R N 2.059 122.258 120.500 -0.503 0.000 2.628 439 R HA 0.837 5.177 4.340 0.000 0.000 0.288 439 R C -2.175 174.232 176.300 0.178 0.000 0.980 439 R CA -0.617 55.470 56.100 -0.021 0.000 0.891 439 R CB 2.631 33.054 30.300 0.205 0.000 1.188 439 R HN 0.614 nan 8.270 nan 0.000 0.450 440 V N 5.718 125.766 119.914 0.224 0.000 2.656 440 V HA 0.595 4.715 4.120 0.000 0.000 0.307 440 V C -1.668 174.257 176.094 -0.281 0.000 1.051 440 V CA -0.878 61.368 62.300 -0.091 0.000 0.893 440 V CB 1.914 33.473 31.823 -0.440 0.000 0.999 440 V HN 0.709 nan 8.190 nan 0.000 0.426 441 L N 6.955 127.975 121.223 -0.339 0.000 2.349 441 L HA 0.694 5.034 4.340 0.000 0.000 0.278 441 L C -1.131 175.532 176.870 -0.344 0.000 0.996 441 L CA 0.105 54.767 54.840 -0.296 0.000 0.825 441 L CB 1.407 43.388 42.059 -0.130 0.000 1.243 441 L HN 0.579 nan 8.230 nan 0.000 0.412 442 F N 2.322 122.249 119.950 -0.038 0.000 2.408 442 F HA 0.491 5.018 4.527 0.000 0.000 0.325 442 F C 0.692 176.469 175.800 -0.037 0.000 1.082 442 F CA -0.724 57.256 58.000 -0.032 0.000 1.032 442 F CB 0.841 39.830 39.000 -0.019 0.000 1.259 442 F HN 0.388 nan 8.300 nan 0.000 0.503 443 Q N 1.643 121.553 119.800 0.183 0.000 2.364 443 Q HA 0.148 4.488 4.340 0.000 0.000 0.267 443 Q C -2.323 173.728 176.000 0.085 0.000 0.999 443 Q CA -1.689 54.166 55.803 0.086 0.000 0.886 443 Q CB 0.071 28.835 28.738 0.044 0.000 1.243 443 Q HN 0.157 nan 8.270 nan 0.000 0.415 444 P HA -0.103 nan 4.420 nan 0.000 0.259 444 P C 0.567 177.891 177.300 0.040 0.000 1.163 444 P CA 1.281 64.404 63.100 0.039 0.000 0.760 444 P CB 0.111 31.825 31.700 0.023 0.000 0.762 445 G N 2.071 110.893 108.800 0.037 0.000 2.212 445 G HA2 -0.247 3.713 3.960 0.000 0.000 0.267 445 G HA3 -0.247 3.713 3.960 0.000 0.000 0.267 445 G C 0.324 175.233 174.900 0.015 0.000 1.002 445 G CA 0.590 45.705 45.100 0.026 0.000 0.729 445 G HN 0.844 nan 8.290 nan 0.000 0.517 446 S N -1.754 113.951 115.700 0.008 0.000 2.715 446 S HA 0.798 5.268 4.470 0.000 0.000 0.307 446 S C 0.677 175.148 174.600 -0.214 0.000 1.119 446 S CA -0.477 57.714 58.200 -0.014 0.000 0.937 446 S CB 1.633 64.858 63.200 0.042 0.000 1.150 446 S HN 0.216 nan 8.310 nan 0.000 0.521 447 M N 0.773 120.259 119.600 -0.190 0.000 2.560 447 M HA 0.293 4.773 4.480 0.000 0.000 0.297 447 M C 0.274 176.441 176.300 -0.221 0.000 1.201 447 M CA -0.017 54.994 55.300 -0.482 0.000 0.973 447 M CB 0.204 32.753 32.600 -0.086 0.000 1.401 447 M HN 0.697 nan 8.290 nan 0.000 0.497 448 Q N 1.857 121.509 119.800 -0.248 0.000 2.331 448 Q HA 0.341 4.681 4.340 0.000 0.000 0.257 448 Q C -0.792 175.310 176.000 0.170 0.000 0.957 448 Q CA -0.421 55.132 55.803 -0.417 0.000 0.923 448 Q CB 1.499 29.770 28.738 -0.777 0.000 1.212 448 Q HN 0.113 nan 8.270 nan 0.000 0.443 449 V N 5.424 125.490 119.914 0.252 0.000 2.540 449 V HA -0.074 4.046 4.120 0.000 0.000 0.297 449 V C 1.106 177.246 176.094 0.076 0.000 1.024 449 V CA 0.783 63.207 62.300 0.208 0.000 1.105 449 V CB 0.917 32.897 31.823 0.261 0.000 0.938 449 V HN 0.869 nan 8.190 nan 0.000 0.482 450 K N 3.548 123.961 120.400 0.021 0.000 2.262 450 K HA 0.232 4.552 4.320 0.000 0.000 0.200 450 K C 0.402 177.007 176.600 0.008 0.000 1.058 450 K CA 0.407 56.702 56.287 0.014 0.000 0.974 450 K CB 0.566 33.071 32.500 0.009 0.000 0.910 450 K HN 0.809 nan 8.250 nan 0.000 0.484 451 E N 0.495 120.682 120.200 -0.021 0.000 2.340 451 E HA 0.367 4.717 4.350 0.000 0.000 0.273 451 E C -1.916 174.693 176.600 0.014 0.000 0.891 451 E CA -0.822 55.581 56.400 0.005 0.000 0.757 451 E CB 2.452 32.152 29.700 0.001 0.000 1.231 451 E HN -0.035 nan 8.360 nan 0.000 0.439 452 L N 1.594 122.860 121.223 0.072 0.000 2.464 452 L HA 0.759 5.099 4.340 0.000 0.000 0.266 452 L C -1.924 175.013 176.870 0.113 0.000 0.965 452 L CA -0.330 54.592 54.840 0.136 0.000 0.833 452 L CB 2.012 44.206 42.059 0.226 0.000 1.296 452 L HN 0.667 nan 8.230 nan 0.000 0.405 453 A N 5.756 128.637 122.820 0.101 0.000 2.375 453 A HA 0.812 5.132 4.320 0.000 0.000 0.295 453 A C -1.796 175.783 177.584 -0.008 0.000 1.066 453 A CA -0.356 51.716 52.037 0.058 0.000 0.722 453 A CB 1.048 20.087 19.000 0.066 0.000 1.206 453 A HN 0.609 nan 8.150 nan 0.000 0.435 454 L N 2.319 123.542 121.223 0.000 0.000 2.377 454 L HA 0.446 4.786 4.340 0.000 0.000 0.270 454 L C -0.986 175.828 176.870 -0.094 0.000 0.991 454 L CA -0.424 54.362 54.840 -0.090 0.000 0.851 454 L CB 1.503 43.590 42.059 0.047 0.000 1.218 454 L HN 0.697 nan 8.230 nan 0.000 0.420 455 C N 2.287 121.449 119.300 -0.230 0.000 2.417 455 C HA 0.690 5.150 4.460 0.000 0.000 0.324 455 C C -0.490 174.351 174.990 -0.248 0.000 1.240 455 C CA -0.921 58.041 59.018 -0.093 0.000 1.632 455 C CB 0.795 28.544 27.740 0.015 0.000 2.241 455 C HN 0.528 nan 8.230 nan 0.000 0.499 456 Y N 0.546 120.879 120.300 0.055 0.000 2.425 456 Y HA 0.621 5.171 4.550 0.000 0.000 0.344 456 Y C 0.691 176.610 175.900 0.031 0.000 0.969 456 Y CA -0.148 57.985 58.100 0.055 0.000 1.052 456 Y CB 1.807 40.303 38.460 0.060 0.000 1.215 456 Y HN 0.867 nan 8.280 nan 0.000 0.451 457 G N -0.169 108.738 108.800 0.178 0.000 2.491 457 G HA2 0.457 4.417 3.960 0.000 0.000 0.327 457 G HA3 0.457 4.417 3.960 0.000 0.000 0.327 457 G C 0.638 175.607 174.900 0.116 0.000 1.189 457 G CA -0.488 44.671 45.100 0.098 0.000 0.956 457 G HN 1.283 nan 8.290 nan 0.000 0.491 458 G N -0.659 108.181 108.800 0.066 0.000 2.155 458 G HA2 -0.231 3.729 3.960 0.000 0.000 0.257 458 G HA3 -0.231 3.729 3.960 0.000 0.000 0.257 458 G C 0.869 175.784 174.900 0.025 0.000 0.983 458 G CA 0.889 46.018 45.100 0.049 0.000 0.676 458 G HN 0.493 nan 8.290 nan 0.000 0.528 459 M N -0.678 118.937 119.600 0.026 0.000 2.300 459 M HA 0.634 5.115 4.480 0.000 0.000 0.313 459 M C 0.790 177.087 176.300 -0.005 0.000 0.988 459 M CA 0.780 56.070 55.300 -0.017 0.000 1.012 459 M CB 0.243 32.806 32.600 -0.061 0.000 1.586 459 M HN 1.155 nan 8.290 nan 0.000 0.562 460 A N 0.585 123.417 122.820 0.020 0.000 2.467 460 A HA 0.474 4.794 4.320 0.000 0.000 0.301 460 A C -0.638 176.975 177.584 0.049 0.000 1.126 460 A CA -0.272 51.781 52.037 0.028 0.000 0.632 460 A CB 0.101 19.125 19.000 0.040 0.000 1.331 460 A HN 0.238 nan 8.150 nan 0.000 0.482 461 D N 0.029 120.469 120.400 0.066 0.000 2.336 461 D HA 0.109 4.749 4.640 0.000 0.000 0.229 461 D C 0.504 176.921 176.300 0.196 0.000 1.061 461 D CA 0.483 54.564 54.000 0.135 0.000 0.875 461 D CB -0.152 40.704 40.800 0.094 0.000 0.904 461 D HN 0.725 nan 8.370 nan 0.000 0.525 462 R N -2.287 118.272 120.500 0.098 0.000 2.733 462 R HA 0.376 4.716 4.340 0.000 0.000 0.272 462 R C -1.264 175.025 176.300 -0.018 0.000 1.029 462 R CA -0.789 55.325 56.100 0.025 0.000 0.888 462 R CB -0.186 30.163 30.300 0.081 0.000 1.251 462 R HN -0.203 nan 8.270 nan 0.000 0.464 463 T N 2.789 117.246 114.554 -0.162 0.000 2.867 463 T HA 0.314 4.664 4.350 0.000 0.000 0.297 463 T C 0.582 175.339 174.700 0.096 0.000 0.989 463 T CA -0.025 62.025 62.100 -0.085 0.000 1.159 463 T CB -0.243 68.466 68.868 -0.264 0.000 0.928 463 T HN 0.440 nan 8.240 nan 0.000 0.538 464 I N -0.796 119.860 120.570 0.143 0.000 2.892 464 I HA 0.828 4.998 4.170 0.000 0.000 0.306 464 I C -0.312 175.924 176.117 0.200 0.000 1.078 464 I CA -1.034 60.375 61.300 0.182 0.000 1.032 464 I CB 2.437 40.521 38.000 0.140 0.000 1.229 464 I HN 0.441 nan 8.210 nan 0.000 0.435 465 S N 2.273 118.080 115.700 0.178 0.000 2.472 465 S HA 0.719 5.189 4.470 0.000 0.000 0.303 465 S C 0.110 174.772 174.600 0.103 0.000 1.099 465 S CA -0.503 57.784 58.200 0.144 0.000 1.077 465 S CB 1.523 64.796 63.200 0.121 0.000 1.031 465 S HN 0.895 nan 8.310 nan 0.000 0.487 466 A N 5.746 128.644 122.820 0.131 0.000 3.077 466 A HA 0.327 4.647 4.320 0.000 0.000 0.255 466 A C 1.161 178.762 177.584 0.029 0.000 1.728 466 A CA -0.223 51.866 52.037 0.086 0.000 1.383 466 A CB -0.954 18.128 19.000 0.135 0.000 1.097 466 A HN 0.922 nan 8.150 nan 0.000 0.634 467 L N -0.279 120.936 121.223 -0.013 0.000 2.046 467 L HA -0.218 4.122 4.340 0.000 0.000 0.208 467 L C 2.533 179.386 176.870 -0.029 0.000 1.077 467 L CA 1.603 56.414 54.840 -0.048 0.000 0.747 467 L CB -0.352 41.615 42.059 -0.153 0.000 0.896 467 L HN 0.504 nan 8.230 nan 0.000 0.432 468 K N -0.628 119.755 120.400 -0.028 0.000 2.026 468 K HA -0.126 4.194 4.320 0.000 0.000 0.208 468 K C 2.139 178.731 176.600 -0.014 0.000 1.048 468 K CA 1.852 58.127 56.287 -0.020 0.000 0.929 468 K CB -0.358 32.129 32.500 -0.021 0.000 0.713 468 K HN 0.267 nan 8.250 nan 0.000 0.439 469 T N 0.744 115.287 114.554 -0.019 0.000 2.708 469 T HA -0.155 4.195 4.350 0.000 0.000 0.266 469 T C 2.129 176.821 174.700 -0.014 0.000 1.037 469 T CA 2.107 64.189 62.100 -0.030 0.000 1.146 469 T CB -0.486 68.350 68.868 -0.053 0.000 0.865 469 T HN 0.509 nan 8.240 nan 0.000 0.435 470 T N 0.083 114.642 114.554 0.008 0.000 2.904 470 T HA -0.060 4.291 4.350 0.000 0.000 0.267 470 T C 1.986 176.715 174.700 0.049 0.000 1.059 470 T CA 1.029 63.155 62.100 0.043 0.000 1.137 470 T CB -0.320 68.588 68.868 0.065 0.000 0.879 470 T HN 0.154 nan 8.240 nan 0.000 0.467 471 Q N 1.690 121.508 119.800 0.030 0.000 2.170 471 Q HA 0.023 4.363 4.340 0.000 0.000 0.203 471 Q C 2.154 178.174 176.000 0.034 0.000 0.976 471 Q CA 1.569 57.390 55.803 0.030 0.000 0.858 471 Q CB -0.389 28.359 28.738 0.016 0.000 0.907 471 Q HN 0.668 nan 8.270 nan 0.000 0.433 472 K N -1.000 119.417 120.400 0.027 0.000 2.365 472 K HA -0.074 4.246 4.320 0.000 0.000 0.199 472 K C 1.181 177.810 176.600 0.048 0.000 1.045 472 K CA 0.784 57.089 56.287 0.029 0.000 0.962 472 K CB 0.309 32.816 32.500 0.012 0.000 0.759 472 K HN 0.129 nan 8.250 nan 0.000 0.469 473 Q N 0.308 120.147 119.800 0.065 0.000 2.360 473 Q HA 0.141 4.481 4.340 0.000 0.000 0.202 473 Q C -0.011 176.063 176.000 0.123 0.000 0.915 473 Q CA 0.154 56.019 55.803 0.104 0.000 0.943 473 Q CB 0.283 29.102 28.738 0.135 0.000 1.064 473 Q HN 0.303 nan 8.270 nan 0.000 0.511 474 L N 1.641 122.919 121.223 0.091 0.000 2.456 474 L HA -0.006 4.335 4.340 0.000 0.000 0.272 474 L C 1.048 177.958 176.870 0.067 0.000 1.189 474 L CA 0.409 55.297 54.840 0.079 0.000 0.846 474 L CB 0.219 42.313 42.059 0.059 0.000 1.111 474 L HN 0.309 nan 8.230 nan 0.000 0.475 475 S N 0.025 115.754 115.700 0.048 0.000 3.257 475 S HA -0.241 4.229 4.470 0.000 0.000 0.300 475 S C 0.118 174.719 174.600 0.002 0.000 1.275 475 S CA 1.210 59.415 58.200 0.007 0.000 1.023 475 S CB -1.582 61.632 63.200 0.023 0.000 1.180 475 S HN 0.708 nan 8.310 nan 0.000 0.660 476 K N 0.550 120.991 120.400 0.068 0.000 2.098 476 K HA 0.775 5.095 4.320 0.000 0.000 0.257 476 K C 0.057 176.729 176.600 0.120 0.000 0.999 476 K CA -0.504 55.869 56.287 0.142 0.000 0.924 476 K CB 0.244 32.853 32.500 0.181 0.000 1.028 476 K HN 0.224 nan 8.250 nan 0.000 0.466 477 F N 0.618 120.702 119.950 0.223 0.000 2.377 477 F HA 0.206 4.733 4.527 0.000 0.000 0.328 477 F C 0.358 176.366 175.800 0.345 0.000 1.094 477 F CA -0.314 57.842 58.000 0.259 0.000 1.093 477 F CB 0.777 39.871 39.000 0.157 0.000 1.214 477 F HN 0.391 nan 8.300 nan 0.000 0.518 478 W N 6.393 127.894 121.300 0.335 0.000 2.110 478 W HA 0.099 4.759 4.660 0.000 0.000 0.450 478 W C -0.830 175.847 176.519 0.264 0.000 0.893 478 W CA -0.194 57.327 57.345 0.293 0.000 1.688 478 W CB -0.356 29.196 29.460 0.154 0.000 1.779 478 W HN 0.705 nan 8.180 nan 0.000 0.300 479 N N -0.022 118.830 118.700 0.254 0.000 3.102 479 N HA 0.154 4.894 4.740 0.000 0.000 0.299 479 N C 0.415 176.045 175.510 0.199 0.000 1.482 479 N CA -0.638 52.558 53.050 0.242 0.000 0.785 479 N CB 0.515 39.109 38.487 0.177 0.000 1.680 479 N HN 0.128 nan 8.380 nan 0.000 0.594 480 E N -0.773 119.509 120.200 0.138 0.000 2.153 480 E HA -0.214 4.136 4.350 0.000 0.000 0.194 480 E C 0.886 177.456 176.600 -0.051 0.000 0.988 480 E CA 1.119 57.519 56.400 -0.001 0.000 0.811 480 E CB -0.014 29.700 29.700 0.023 0.000 0.746 480 E HN 0.488 nan 8.360 nan 0.000 0.466 481 K N 1.451 121.854 120.400 0.005 0.000 2.097 481 K HA -0.141 4.179 4.320 0.000 0.000 0.206 481 K C 1.922 178.514 176.600 -0.013 0.000 1.049 481 K CA 0.888 57.176 56.287 0.001 0.000 0.933 481 K CB -0.403 32.117 32.500 0.034 0.000 0.717 481 K HN 0.134 nan 8.250 nan 0.000 0.442 482 L N 0.081 121.306 121.223 0.004 0.000 2.017 482 L HA -0.104 4.236 4.340 0.000 0.000 0.208 482 L C 2.141 178.964 176.870 -0.079 0.000 1.073 482 L CA 1.240 56.072 54.840 -0.013 0.000 0.745 482 L CB -0.486 41.578 42.059 0.007 0.000 0.894 482 L HN 0.300 nan 8.230 nan 0.000 0.432 483 L N -0.071 121.033 121.223 -0.199 0.000 1.997 483 L HA -0.327 4.013 4.340 0.000 0.000 0.216 483 L C 2.536 179.333 176.870 -0.120 0.000 1.074 483 L CA 2.038 56.727 54.840 -0.252 0.000 0.763 483 L CB -0.794 40.848 42.059 -0.695 0.000 0.890 483 L HN 0.415 nan 8.230 nan 0.000 0.434 484 Q N -0.827 118.897 119.800 -0.126 0.000 2.061 484 Q HA -0.224 4.116 4.340 0.000 0.000 0.204 484 Q C 1.918 177.868 176.000 -0.083 0.000 0.984 484 Q CA 1.863 57.608 55.803 -0.096 0.000 0.846 484 Q CB -0.345 28.347 28.738 -0.078 0.000 0.902 484 Q HN 0.608 nan 8.270 nan 0.000 0.421 485 D N 0.049 120.406 120.400 -0.072 0.000 2.144 485 D HA -0.113 4.527 4.640 0.000 0.000 0.199 485 D C 2.035 178.274 176.300 -0.103 0.000 0.984 485 D CA 0.832 54.794 54.000 -0.065 0.000 0.834 485 D CB -0.159 40.620 40.800 -0.034 0.000 0.955 485 D HN 0.045 nan 8.370 nan 0.000 0.465 486 V N 0.641 120.460 119.914 -0.158 0.000 2.307 486 V HA -0.247 3.873 4.120 0.000 0.000 0.245 486 V C 2.738 178.678 176.094 -0.255 0.000 1.045 486 V CA 1.238 63.358 62.300 -0.300 0.000 1.024 486 V CB -0.557 30.849 31.823 -0.695 0.000 0.651 486 V HN 0.278 nan 8.190 nan 0.000 0.449 487 C N 0.352 119.548 119.300 -0.175 0.000 2.401 487 C HA -0.165 4.295 4.460 0.000 0.000 0.276 487 C C 3.111 178.041 174.990 -0.100 0.000 1.233 487 C CA 0.947 59.904 59.018 -0.103 0.000 1.753 487 C CB -1.395 26.307 27.740 -0.062 0.000 2.029 487 C HN 0.644 nan 8.230 nan 0.000 0.478 488 A N 0.690 123.454 122.820 -0.094 0.000 1.877 488 A HA 0.035 4.355 4.320 0.000 0.000 0.216 488 A C 2.429 179.965 177.584 -0.079 0.000 1.186 488 A CA 2.181 54.171 52.037 -0.078 0.000 0.620 488 A CB -1.315 17.646 19.000 -0.065 0.000 0.822 488 A HN 0.555 nan 8.150 nan 0.000 0.443 489 G N -0.211 108.536 108.800 -0.089 0.000 2.440 489 G HA2 -0.176 3.784 3.960 0.000 0.000 0.218 489 G HA3 -0.176 3.784 3.960 0.000 0.000 0.218 489 G C 1.561 176.408 174.900 -0.088 0.000 1.154 489 G CA 1.095 46.146 45.100 -0.082 0.000 0.767 489 G HN 0.437 nan 8.290 nan 0.000 0.552 490 L N 0.617 121.774 121.223 -0.111 0.000 2.093 490 L HA -0.003 4.338 4.340 0.000 0.000 0.208 490 L C 3.389 180.185 176.870 -0.124 0.000 1.085 490 L CA 0.897 55.665 54.840 -0.120 0.000 0.755 490 L CB -0.391 41.590 42.059 -0.129 0.000 0.904 490 L HN 0.297 nan 8.230 nan 0.000 0.435 491 A N -0.344 122.413 122.820 -0.106 0.000 1.972 491 A HA -0.249 4.071 4.320 0.000 0.000 0.219 491 A C 2.274 179.809 177.584 -0.081 0.000 1.169 491 A CA 2.005 53.985 52.037 -0.095 0.000 0.635 491 A CB -0.349 18.602 19.000 -0.082 0.000 0.810 491 A HN 0.512 nan 8.150 nan 0.000 0.446 492 E N -0.756 119.401 120.200 -0.072 0.000 2.079 492 E HA -0.111 4.239 4.350 0.000 0.000 0.191 492 E C 2.006 178.572 176.600 -0.056 0.000 0.961 492 E CA 0.725 57.091 56.400 -0.057 0.000 0.823 492 E CB -0.162 29.509 29.700 -0.047 0.000 0.789 492 E HN 0.673 nan 8.360 nan 0.000 0.459 493 E N 0.281 120.445 120.200 -0.059 0.000 2.110 493 E HA -0.139 4.211 4.350 0.000 0.000 0.193 493 E C 1.486 178.050 176.600 -0.059 0.000 0.988 493 E CA 0.970 57.340 56.400 -0.050 0.000 0.804 493 E CB 0.120 29.794 29.700 -0.043 0.000 0.745 493 E HN 0.305 nan 8.360 nan 0.000 0.458 494 L N 1.332 122.499 121.223 -0.092 0.000 2.769 494 L HA 0.207 4.547 4.340 0.000 0.000 0.240 494 L C 0.395 177.201 176.870 -0.107 0.000 1.163 494 L CA -0.455 54.315 54.840 -0.117 0.000 0.962 494 L CB 0.345 42.276 42.059 -0.214 0.000 1.258 494 L HN 0.019 nan 8.230 nan 0.000 0.513 495 S N 1.137 116.788 115.700 -0.082 0.000 2.552 495 S HA 0.292 4.763 4.470 0.000 0.000 0.289 495 S C -0.185 174.379 174.600 -0.059 0.000 1.304 495 S CA -0.262 57.895 58.200 -0.071 0.000 1.063 495 S CB 0.632 63.799 63.200 -0.056 0.000 0.848 495 S HN 0.191 nan 8.310 nan 0.000 0.499 496 L N 3.164 124.352 121.223 -0.058 0.000 2.309 496 L HA 0.401 4.741 4.340 0.000 0.000 0.282 496 L C 0.819 177.668 176.870 -0.036 0.000 1.036 496 L CA -0.739 54.073 54.840 -0.046 0.000 0.806 496 L CB 1.604 43.634 42.059 -0.049 0.000 1.220 496 L HN 0.949 nan 8.230 nan 0.000 0.429 497 S N 1.851 117.534 115.700 -0.029 0.000 2.572 497 S HA 0.174 4.644 4.470 0.000 0.000 0.279 497 S C -1.857 172.730 174.600 -0.022 0.000 1.341 497 S CA -1.002 57.184 58.200 -0.024 0.000 1.043 497 S CB 0.732 63.919 63.200 -0.021 0.000 0.887 497 S HN 0.447 nan 8.310 nan 0.000 0.516 498 P HA -0.048 nan 4.420 nan 0.000 0.220 498 P C 0.145 177.436 177.300 -0.016 0.000 1.144 498 P CA 1.116 64.205 63.100 -0.018 0.000 0.800 498 P CB 0.000 31.690 31.700 -0.016 0.000 0.772 499 D N -1.275 119.115 120.400 -0.017 0.000 2.463 499 D HA 0.208 4.848 4.640 0.000 0.000 0.224 499 D C 0.395 176.684 176.300 -0.019 0.000 1.174 499 D CA -0.142 53.848 54.000 -0.017 0.000 0.829 499 D CB -0.042 40.748 40.800 -0.017 0.000 0.993 499 D HN 0.044 nan 8.370 nan 0.000 0.497 500 A N 1.959 124.767 122.820 -0.020 0.000 2.520 500 A HA 0.285 4.605 4.320 0.000 0.000 0.245 500 A C -2.064 175.507 177.584 -0.021 0.000 1.072 500 A CA -0.711 51.313 52.037 -0.022 0.000 0.761 500 A CB -0.131 18.855 19.000 -0.024 0.000 1.004 500 A HN -0.063 nan 8.150 nan 0.000 0.499 501 P HA 0.239 nan 4.420 nan 0.000 0.262 501 P C 1.105 178.395 177.300 -0.016 0.000 1.182 501 P CA 1.837 64.920 63.100 -0.029 0.000 0.761 501 P CB 0.561 32.233 31.700 -0.047 0.000 0.795 502 G N 1.905 110.699 108.800 -0.009 0.000 2.213 502 G HA2 -0.025 3.935 3.960 0.000 0.000 0.236 502 G HA3 -0.025 3.935 3.960 0.000 0.000 0.236 502 G C 0.713 175.621 174.900 0.013 0.000 0.991 502 G CA 0.134 45.236 45.100 0.004 0.000 0.629 502 G HN 0.984 nan 8.290 nan 0.000 0.517 503 G N 0.174 108.978 108.800 0.007 0.000 2.574 503 G HA2 -0.066 3.894 3.960 0.000 0.000 0.282 503 G HA3 -0.066 3.894 3.960 0.000 0.000 0.282 503 G C 0.862 175.782 174.900 0.033 0.000 1.257 503 G CA 1.097 46.205 45.100 0.013 0.000 0.956 503 G HN 1.775 nan 8.290 nan 0.000 0.560 504 M N -0.919 118.710 119.600 0.049 0.000 2.333 504 M HA -0.213 4.267 4.480 0.000 0.000 0.199 504 M C 1.475 177.829 176.300 0.090 0.000 0.376 504 M CA 0.606 55.969 55.300 0.104 0.000 0.440 504 M CB -1.428 31.288 32.600 0.194 0.000 1.506 504 M HN 0.511 nan 8.290 nan 0.000 0.889 505 I N 0.280 120.872 120.570 0.038 0.000 2.151 505 I HA -0.255 3.915 4.170 0.000 0.000 0.243 505 I C 2.233 178.352 176.117 0.003 0.000 1.080 505 I CA 2.219 63.522 61.300 0.006 0.000 1.339 505 I CB -0.863 37.133 38.000 -0.007 0.000 1.039 505 I HN 0.495 nan 8.210 nan 0.000 0.409 506 E N -0.134 120.083 120.200 0.028 0.000 2.047 506 E HA -0.225 4.125 4.350 0.000 0.000 0.191 506 E C 2.156 178.795 176.600 0.065 0.000 0.987 506 E CA 0.963 57.379 56.400 0.026 0.000 0.799 506 E CB -0.306 29.410 29.700 0.026 0.000 0.752 506 E HN 0.314 nan 8.360 nan 0.000 0.449 507 F N 2.243 122.152 119.950 -0.067 0.000 2.095 507 F HA -0.190 4.337 4.527 0.000 0.000 0.298 507 F C 2.089 177.827 175.800 -0.103 0.000 1.104 507 F CA 1.629 59.582 58.000 -0.078 0.000 1.232 507 F CB -0.127 38.838 39.000 -0.058 0.000 0.987 507 F HN -0.180 nan 8.300 nan 0.000 0.475 508 R N -0.244 120.144 120.500 -0.186 0.000 2.081 508 R HA -0.155 4.185 4.340 0.000 0.000 0.235 508 R C 2.496 178.623 176.300 -0.289 0.000 1.131 508 R CA 1.437 57.344 56.100 -0.321 0.000 0.960 508 R CB -0.558 29.639 30.300 -0.171 0.000 0.856 508 R HN 0.294 nan 8.270 nan 0.000 0.436 509 R N 0.468 120.856 120.500 -0.187 0.000 2.073 509 R HA -0.121 4.219 4.340 0.000 0.000 0.234 509 R C 1.858 178.042 176.300 -0.192 0.000 1.134 509 R CA 1.990 57.984 56.100 -0.176 0.000 0.952 509 R CB -0.273 29.957 30.300 -0.115 0.000 0.850 509 R HN 0.126 nan 8.270 nan 0.000 0.433 510 T N 1.739 116.191 114.554 -0.169 0.000 2.746 510 T HA -0.113 4.237 4.350 0.000 0.000 0.267 510 T C 1.820 176.358 174.700 -0.270 0.000 1.039 510 T CA 1.331 63.336 62.100 -0.157 0.000 1.142 510 T CB -0.123 68.704 68.868 -0.068 0.000 0.866 510 T HN 0.189 nan 8.240 nan 0.000 0.444 511 L N 1.205 122.151 121.223 -0.463 0.000 2.046 511 L HA -0.148 4.192 4.340 0.000 0.000 0.208 511 L C 3.123 179.592 176.870 -0.669 0.000 1.077 511 L CA 1.783 56.145 54.840 -0.796 0.000 0.747 511 L CB -1.241 40.182 42.059 -1.060 0.000 0.896 511 L HN 0.487 nan 8.230 nan 0.000 0.432 512 T N -1.794 112.543 114.554 -0.362 0.000 2.720 512 T HA -0.186 4.164 4.350 0.000 0.000 0.268 512 T C 1.803 176.535 174.700 0.054 0.000 1.037 512 T CA 1.146 63.157 62.100 -0.147 0.000 1.144 512 T CB -0.511 68.081 68.868 -0.461 0.000 0.864 512 T HN 0.258 nan 8.240 nan 0.000 0.444 513 L N 0.704 121.906 121.223 -0.035 0.000 2.131 513 L HA 0.041 4.381 4.340 0.000 0.000 0.206 513 L C 3.136 180.095 176.870 0.149 0.000 1.087 513 L CA 1.073 55.959 54.840 0.076 0.000 0.767 513 L CB -0.692 41.358 42.059 -0.014 0.000 0.917 513 L HN 0.302 nan 8.230 nan 0.000 0.441 514 S N -0.158 115.544 115.700 0.004 0.000 2.383 514 S HA -0.054 4.416 4.470 0.000 0.000 0.227 514 S C 1.886 176.571 174.600 0.142 0.000 1.026 514 S CA 1.103 59.334 58.200 0.051 0.000 0.981 514 S CB -0.293 62.854 63.200 -0.088 0.000 0.818 514 S HN 0.283 nan 8.310 nan 0.000 0.472 515 F N 0.321 120.258 119.950 -0.021 0.000 2.134 515 F HA -0.143 4.384 4.527 0.000 0.000 0.299 515 F C 2.188 178.003 175.800 0.025 0.000 1.097 515 F CA 0.854 58.718 58.000 -0.227 0.000 1.264 515 F CB -0.322 38.675 39.000 -0.005 0.000 1.001 515 F HN 0.201 nan 8.300 nan 0.000 0.479 516 F N 0.377 120.541 119.950 0.357 0.000 2.134 516 F HA -0.259 4.268 4.527 0.000 0.000 0.299 516 F C 2.152 178.219 175.800 0.444 0.000 1.097 516 F CA 1.091 59.342 58.000 0.419 0.000 1.264 516 F CB -0.778 38.433 39.000 0.352 0.000 1.001 516 F HN -0.062 nan 8.300 nan 0.000 0.479 517 F N 1.590 121.599 119.950 0.098 0.000 2.126 517 F HA -0.183 4.344 4.527 0.000 0.000 0.299 517 F C 2.250 178.070 175.800 0.033 0.000 1.096 517 F CA 1.866 59.868 58.000 0.003 0.000 1.255 517 F CB -0.741 38.275 39.000 0.027 0.000 0.997 517 F HN -0.101 nan 8.300 nan 0.000 0.479 518 K N -0.907 119.453 120.400 -0.068 0.000 2.057 518 K HA -0.219 4.102 4.320 0.000 0.000 0.207 518 K C 2.139 178.780 176.600 0.068 0.000 1.049 518 K CA 1.715 57.908 56.287 -0.158 0.000 0.931 518 K CB -0.789 31.520 32.500 -0.319 0.000 0.714 518 K HN 0.289 nan 8.250 nan 0.000 0.440 519 F N 1.241 121.226 119.950 0.058 0.000 2.069 519 F HA -0.294 4.233 4.527 0.000 0.000 0.298 519 F C 2.256 178.085 175.800 0.048 0.000 1.113 519 F CA 1.377 59.458 58.000 0.136 0.000 1.214 519 F CB -0.902 38.199 39.000 0.169 0.000 0.978 519 F HN 0.059 nan 8.300 nan 0.000 0.474 520 Y N 0.681 120.771 120.300 -0.351 0.000 2.069 520 Y HA -0.299 4.251 4.550 0.000 0.000 0.278 520 Y C 2.216 178.064 175.900 -0.087 0.000 1.175 520 Y CA 2.415 60.354 58.100 -0.269 0.000 1.134 520 Y CB -0.720 37.441 38.460 -0.499 0.000 0.965 520 Y HN 0.140 nan 8.280 nan 0.000 0.498 521 L N -1.072 120.028 121.223 -0.206 0.000 2.056 521 L HA -0.226 4.114 4.340 0.000 0.000 0.207 521 L C 2.355 179.086 176.870 -0.232 0.000 1.078 521 L CA 1.787 56.463 54.840 -0.274 0.000 0.749 521 L CB -0.953 40.883 42.059 -0.371 0.000 0.901 521 L HN 0.241 nan 8.230 nan 0.000 0.433 522 T N -0.431 114.018 114.554 -0.176 0.000 2.708 522 T HA -0.152 4.198 4.350 0.000 0.000 0.266 522 T C 2.037 176.559 174.700 -0.296 0.000 1.037 522 T CA 1.282 63.295 62.100 -0.145 0.000 1.146 522 T CB -0.219 68.654 68.868 0.009 0.000 0.865 522 T HN 0.045 nan 8.240 nan 0.000 0.435 523 V N 1.603 121.246 119.914 -0.451 0.000 2.287 523 V HA -0.157 3.963 4.120 0.000 0.000 0.248 523 V C 2.513 178.235 176.094 -0.619 0.000 1.053 523 V CA 1.530 63.401 62.300 -0.715 0.000 1.027 523 V CB -0.719 30.498 31.823 -1.011 0.000 0.646 523 V HN 0.439 nan 8.190 nan 0.000 0.447 524 L N -0.508 120.478 121.223 -0.395 0.000 2.042 524 L HA -0.202 4.138 4.340 0.000 0.000 0.210 524 L C 2.728 179.436 176.870 -0.270 0.000 1.076 524 L CA 1.553 56.216 54.840 -0.295 0.000 0.749 524 L CB -0.583 41.328 42.059 -0.246 0.000 0.893 524 L HN 0.257 nan 8.230 nan 0.000 0.432 525 K N 0.656 120.906 120.400 -0.251 0.000 2.097 525 K HA -0.146 4.175 4.320 0.000 0.000 0.205 525 K C 2.003 178.474 176.600 -0.214 0.000 1.050 525 K CA 1.357 57.532 56.287 -0.186 0.000 0.938 525 K CB 0.029 32.446 32.500 -0.138 0.000 0.718 525 K HN 0.279 nan 8.250 nan 0.000 0.442 526 K N 0.347 120.544 120.400 -0.338 0.000 2.365 526 K HA -0.001 4.319 4.320 0.000 0.000 0.199 526 K C 1.894 178.259 176.600 -0.393 0.000 1.045 526 K CA 0.527 56.582 56.287 -0.387 0.000 0.962 526 K CB 0.108 32.213 32.500 -0.658 0.000 0.759 526 K HN 0.087 nan 8.250 nan 0.000 0.469 527 L N 0.037 121.004 121.223 -0.425 0.000 2.529 527 L HA 0.079 4.419 4.340 0.000 0.000 0.223 527 L C 1.403 178.180 176.870 -0.155 0.000 1.113 527 L CA -0.379 54.294 54.840 -0.279 0.000 0.861 527 L CB -0.206 41.637 42.059 -0.360 0.000 1.012 527 L HN 0.123 nan 8.230 nan 0.000 0.461 528 G N 0.000 108.714 108.800 -0.143 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 45.046 45.100 -0.091 0.000 0.502 528 G HN 0.000 nan 8.290 nan 0.000 0.925