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 3eub_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 LKKL 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 0.000 177.339 177.300 0.064 0.000 1.155 224 P CA 0.000 63.073 63.100 -0.044 0.000 0.800 224 P CB 0.000 31.625 31.700 -0.125 0.000 0.726 225 K N 0.070 120.531 120.400 0.102 0.000 2.090 225 K HA 0.582 4.893 4.320 -0.015 0.000 0.249 225 K C 0.158 176.882 176.600 0.205 0.000 0.995 225 K CA -1.008 55.354 56.287 0.124 0.000 0.914 225 K CB 1.678 34.222 32.500 0.073 0.000 1.057 225 K HN 0.378 nan 8.250 nan 0.000 0.462 226 Q N 1.884 121.760 119.800 0.126 0.000 2.330 226 Q HA 0.109 4.440 4.340 -0.015 0.000 0.279 226 Q C -1.114 174.891 176.000 0.008 0.000 1.024 226 Q CA -0.156 55.690 55.803 0.072 0.000 0.900 226 Q CB 0.475 29.223 28.738 0.017 0.000 1.221 226 Q HN 0.572 nan 8.270 nan 0.000 0.396 227 L N 3.414 124.586 121.223 -0.085 0.000 2.322 227 L HA 0.688 5.019 4.340 -0.015 0.000 0.269 227 L C -0.148 176.476 176.870 -0.409 0.000 1.012 227 L CA -1.028 53.653 54.840 -0.265 0.000 0.815 227 L CB 1.925 43.776 42.059 -0.346 0.000 1.295 227 L HN 0.691 nan 8.230 nan 0.000 0.438 228 R N 1.431 121.592 120.500 -0.566 0.000 2.564 228 R HA 0.582 4.912 4.340 -0.015 0.000 0.284 228 R C -2.121 173.890 176.300 -0.481 0.000 1.031 228 R CA -0.409 55.446 56.100 -0.408 0.000 0.904 228 R CB 1.634 31.837 30.300 -0.161 0.000 1.199 228 R HN 0.472 nan 8.270 nan 0.000 0.443 229 F N 2.548 122.556 119.950 0.096 0.000 2.551 229 F HA 0.410 4.929 4.527 -0.015 0.000 0.316 229 F C -0.093 175.741 175.800 0.058 0.000 1.089 229 F CA -0.849 57.177 58.000 0.043 0.000 0.915 229 F CB 2.278 41.258 39.000 -0.033 0.000 1.186 229 F HN 0.364 nan 8.300 nan 0.000 0.456 230 E N 1.333 121.660 120.200 0.213 0.000 2.272 230 E HA 0.748 5.088 4.350 -0.015 0.000 0.269 230 E C -0.585 176.068 176.600 0.088 0.000 0.877 230 E CA -1.086 55.390 56.400 0.126 0.000 0.755 230 E CB 2.663 32.412 29.700 0.081 0.000 1.192 230 E HN 0.743 nan 8.360 nan 0.000 0.422 231 G N 1.458 110.298 108.800 0.067 0.000 3.247 231 G HA2 0.147 4.098 3.960 -0.015 0.000 0.226 231 G HA3 0.147 4.098 3.960 -0.015 0.000 0.226 231 G C 0.235 175.150 174.900 0.026 0.000 1.220 231 G CA -0.449 44.671 45.100 0.034 0.000 0.875 231 G HN 0.520 nan 8.290 nan 0.000 0.606 232 E N -0.434 119.773 120.200 0.013 0.000 2.051 232 E HA -0.063 4.278 4.350 -0.015 0.000 0.192 232 E C 2.278 178.885 176.600 0.012 0.000 0.991 232 E CA 1.095 57.500 56.400 0.008 0.000 0.799 232 E CB 0.070 29.769 29.700 -0.002 0.000 0.748 232 E HN 0.331 nan 8.360 nan 0.000 0.449 233 R N -0.916 119.594 120.500 0.017 0.000 2.507 233 R HA 0.224 4.555 4.340 -0.015 0.000 0.230 233 R C -0.319 176.001 176.300 0.034 0.000 0.897 233 R CA -0.069 56.041 56.100 0.016 0.000 1.006 233 R CB 1.499 31.800 30.300 0.001 0.000 1.341 233 R HN -0.108 nan 8.270 nan 0.000 0.604 234 V N 1.445 121.393 119.914 0.057 0.000 2.628 234 V HA 0.360 4.471 4.120 -0.015 0.000 0.306 234 V C -0.169 175.993 176.094 0.112 0.000 1.045 234 V CA -0.557 61.799 62.300 0.093 0.000 0.905 234 V CB 2.134 34.039 31.823 0.136 0.000 0.997 234 V HN 0.039 nan 8.190 nan 0.000 0.436 235 T N 4.262 118.882 114.554 0.109 0.000 2.794 235 T HA 0.377 4.718 4.350 -0.015 0.000 0.280 235 T C -1.054 173.761 174.700 0.192 0.000 0.987 235 T CA -0.233 61.941 62.100 0.125 0.000 0.993 235 T CB 0.932 69.822 68.868 0.037 0.000 0.939 235 T HN 0.685 nan 8.240 nan 0.000 0.449 236 W N 5.440 126.766 121.300 0.042 0.000 2.538 236 W HA 0.618 5.268 4.660 -0.017 0.000 0.322 236 W C -2.133 174.372 176.519 -0.023 0.000 1.028 236 W CA -1.540 55.833 57.345 0.046 0.000 1.228 236 W CB 0.538 30.084 29.460 0.144 0.000 1.356 236 W HN 0.506 nan 8.180 nan 0.000 0.452 237 I N 5.192 125.700 120.570 -0.102 0.000 2.362 237 I HA 0.063 4.223 4.170 -0.015 0.000 0.289 237 I C -0.040 175.918 176.117 -0.266 0.000 0.994 237 I CA -0.579 60.642 61.300 -0.130 0.000 1.158 237 I CB 1.936 39.849 38.000 -0.145 0.000 1.315 237 I HN 0.286 nan 8.210 nan 0.000 0.451 238 Q N 5.908 125.620 119.800 -0.146 0.000 2.421 238 Q HA 0.564 4.895 4.340 -0.015 0.000 0.242 238 Q C -0.510 175.323 176.000 -0.280 0.000 1.024 238 Q CA -0.369 55.270 55.803 -0.274 0.000 0.891 238 Q CB 1.192 29.748 28.738 -0.303 0.000 1.222 238 Q HN 0.723 nan 8.270 nan 0.000 0.483 239 A N 2.677 125.359 122.820 -0.229 0.000 2.388 239 A HA 0.410 4.720 4.320 -0.015 0.000 0.257 239 A C 0.720 178.317 177.584 0.023 0.000 1.095 239 A CA 0.152 52.134 52.037 -0.092 0.000 0.791 239 A CB 0.526 19.476 19.000 -0.083 0.000 1.029 239 A HN 0.939 nan 8.150 nan 0.000 0.489 240 S N 0.547 116.324 115.700 0.128 0.000 2.505 240 S HA 0.202 4.662 4.470 -0.015 0.000 0.216 240 S C 0.503 175.193 174.600 0.150 0.000 1.018 240 S CA 0.518 58.873 58.200 0.258 0.000 0.911 240 S CB 0.116 63.486 63.200 0.283 0.000 0.818 240 S HN 0.659 nan 8.310 nan 0.000 0.497 241 T N 2.490 117.094 114.554 0.083 0.000 2.893 241 T HA 0.458 4.798 4.350 -0.015 0.000 0.293 241 T C 0.437 175.155 174.700 0.029 0.000 1.027 241 T CA -0.640 61.492 62.100 0.053 0.000 0.988 241 T CB 1.920 70.811 68.868 0.039 0.000 1.043 241 T HN 0.016 nan 8.240 nan 0.000 0.461 242 L N 2.615 123.851 121.223 0.022 0.000 2.197 242 L HA -0.156 4.175 4.340 -0.015 0.000 0.215 242 L C 2.136 179.005 176.870 -0.002 0.000 1.095 242 L CA 1.872 56.716 54.840 0.005 0.000 0.764 242 L CB -0.479 41.581 42.059 0.002 0.000 0.897 242 L HN 0.483 nan 8.230 nan 0.000 0.436 243 K N -0.440 119.961 120.400 0.002 0.000 2.031 243 K HA -0.102 4.209 4.320 -0.015 0.000 0.205 243 K C 1.937 178.534 176.600 -0.004 0.000 1.049 243 K CA 1.490 57.775 56.287 -0.002 0.000 0.939 243 K CB -0.715 31.785 32.500 0.000 0.000 0.717 243 K HN 0.409 nan 8.250 nan 0.000 0.438 244 E N 1.124 121.325 120.200 0.001 0.000 2.065 244 E HA -0.213 4.128 4.350 -0.015 0.000 0.201 244 E C 2.011 178.603 176.600 -0.014 0.000 1.016 244 E CA 1.297 57.696 56.400 -0.002 0.000 0.818 244 E CB -0.266 29.436 29.700 0.004 0.000 0.749 244 E HN 0.084 nan 8.360 nan 0.000 0.453 245 L N 0.954 122.165 121.223 -0.020 0.000 1.970 245 L HA -0.203 4.127 4.340 -0.015 0.000 0.212 245 L C 2.122 178.975 176.870 -0.029 0.000 1.071 245 L CA 1.706 56.525 54.840 -0.035 0.000 0.751 245 L CB -0.491 41.545 42.059 -0.038 0.000 0.889 245 L HN 0.160 nan 8.230 nan 0.000 0.432 246 L N -0.662 120.547 121.223 -0.023 0.000 2.127 246 L HA -0.231 4.100 4.340 -0.015 0.000 0.211 246 L C 2.264 179.121 176.870 -0.022 0.000 1.089 246 L CA 1.401 56.227 54.840 -0.023 0.000 0.757 246 L CB -0.828 41.219 42.059 -0.020 0.000 0.899 246 L HN 0.425 nan 8.230 nan 0.000 0.434 247 D N 0.006 120.396 120.400 -0.018 0.000 2.120 247 D HA -0.093 4.537 4.640 -0.015 0.000 0.202 247 D C 2.402 178.694 176.300 -0.013 0.000 0.972 247 D CA 1.021 55.010 54.000 -0.018 0.000 0.837 247 D CB 0.076 40.868 40.800 -0.013 0.000 0.989 247 D HN 0.280 nan 8.370 nan 0.000 0.469 248 L N 0.689 121.914 121.223 0.004 0.000 2.083 248 L HA -0.176 4.154 4.340 -0.015 0.000 0.209 248 L C 2.409 179.309 176.870 0.051 0.000 1.083 248 L CA 0.945 55.814 54.840 0.049 0.000 0.752 248 L CB -0.220 41.856 42.059 0.029 0.000 0.899 248 L HN -0.100 nan 8.230 nan 0.000 0.433 249 K N 0.274 120.676 120.400 0.003 0.000 2.097 249 K HA -0.071 4.240 4.320 -0.015 0.000 0.205 249 K C 2.046 178.635 176.600 -0.018 0.000 1.050 249 K CA 1.334 57.617 56.287 -0.006 0.000 0.938 249 K CB -0.325 32.159 32.500 -0.027 0.000 0.718 249 K HN 0.242 nan 8.250 nan 0.000 0.442 250 A N 0.613 123.412 122.820 -0.035 0.000 1.845 250 A HA -0.227 4.083 4.320 -0.015 0.000 0.215 250 A C 2.065 179.589 177.584 -0.099 0.000 1.195 250 A CA 1.795 53.800 52.037 -0.054 0.000 0.616 250 A CB -0.709 18.261 19.000 -0.050 0.000 0.832 250 A HN 0.463 nan 8.150 nan 0.000 0.443 251 Q N -1.077 118.633 119.800 -0.150 0.000 2.234 251 Q HA -0.137 4.193 4.340 -0.015 0.000 0.206 251 Q C -0.158 175.473 176.000 -0.614 0.000 0.980 251 Q CA 1.223 56.809 55.803 -0.362 0.000 0.869 251 Q CB -0.066 28.435 28.738 -0.395 0.000 0.912 251 Q HN 0.785 nan 8.270 nan 0.000 0.436 252 H N -1.936 117.119 119.070 -0.024 0.000 2.538 252 H HA 0.167 4.714 4.556 -0.015 0.000 0.239 252 H C -2.124 173.188 175.328 -0.028 0.000 1.401 252 H CA -1.767 54.268 56.048 -0.022 0.000 1.499 252 H CB 1.198 30.946 29.762 -0.024 0.000 1.624 252 H HN 0.069 nan 8.280 nan 0.000 0.524 253 P HA -0.186 nan 4.420 nan 0.000 0.218 253 P C 1.816 179.127 177.300 0.018 0.000 1.149 253 P CA 1.082 64.191 63.100 0.014 0.000 0.817 253 P CB 0.457 32.154 31.700 -0.004 0.000 0.785 254 E N 0.915 121.140 120.200 0.043 0.000 2.160 254 E HA -0.158 4.183 4.350 -0.015 0.000 0.195 254 E C 0.823 177.437 176.600 0.025 0.000 0.991 254 E CA 0.798 57.224 56.400 0.044 0.000 0.810 254 E CB -1.508 28.233 29.700 0.068 0.000 0.742 254 E HN 0.091 nan 8.360 nan 0.000 0.466 255 A N 2.219 125.051 122.820 0.020 0.000 2.600 255 A HA -0.062 4.248 4.320 -0.015 0.000 0.244 255 A C 0.259 177.784 177.584 -0.098 0.000 1.016 255 A CA 0.282 52.299 52.037 -0.033 0.000 0.778 255 A CB 0.036 19.014 19.000 -0.037 0.000 0.920 255 A HN 0.021 nan 8.150 nan 0.000 0.513 256 K N 2.738 123.049 120.400 -0.148 0.000 2.276 256 K HA 0.317 4.627 4.320 -0.015 0.000 0.285 256 K C -0.063 176.376 176.600 -0.268 0.000 1.062 256 K CA -0.025 56.096 56.287 -0.278 0.000 0.918 256 K CB 0.673 32.876 32.500 -0.495 0.000 1.055 256 K HN 0.664 nan 8.250 nan 0.000 0.477 257 L N 3.330 124.407 121.223 -0.243 0.000 2.380 257 L HA 0.240 4.571 4.340 -0.015 0.000 0.273 257 L C -0.056 176.671 176.870 -0.238 0.000 1.138 257 L CA -0.507 54.193 54.840 -0.233 0.000 0.832 257 L CB 0.844 42.804 42.059 -0.165 0.000 1.124 257 L HN 0.141 nan 8.230 nan 0.000 0.454 258 V N 4.523 124.273 119.914 -0.273 0.000 2.524 258 V HA 0.238 4.349 4.120 -0.015 0.000 0.297 258 V C 0.416 176.439 176.094 -0.118 0.000 1.035 258 V CA -0.386 61.801 62.300 -0.189 0.000 0.867 258 V CB 1.950 33.643 31.823 -0.217 0.000 1.004 258 V HN 0.629 nan 8.190 nan 0.000 0.426 259 V N 3.673 123.571 119.914 -0.028 0.000 3.149 259 V HA 0.251 4.362 4.120 -0.015 0.000 0.217 259 V C 2.129 178.272 176.094 0.081 0.000 1.152 259 V CA 1.352 63.666 62.300 0.023 0.000 1.286 259 V CB -0.424 31.410 31.823 0.018 0.000 1.179 259 V HN 0.835 nan 8.190 nan 0.000 0.509 260 G N -0.699 108.147 108.800 0.076 0.000 2.712 260 G HA2 -0.100 3.851 3.960 -0.015 0.000 0.212 260 G HA3 -0.100 3.851 3.960 -0.015 0.000 0.212 260 G C 0.824 175.789 174.900 0.108 0.000 1.142 260 G CA 0.817 45.974 45.100 0.094 0.000 0.789 260 G HN 0.626 nan 8.290 nan 0.000 0.535 261 N N -0.480 118.284 118.700 0.107 0.000 2.863 261 N HA -0.238 4.493 4.740 -0.015 0.000 0.245 261 N C 1.514 177.091 175.510 0.111 0.000 1.001 261 N CA 1.999 55.122 53.050 0.121 0.000 0.901 261 N CB -1.686 36.896 38.487 0.160 0.000 1.124 261 N HN 0.416 nan 8.380 nan 0.000 0.582 262 T N -3.989 110.624 114.554 0.098 0.000 3.113 262 T HA 0.043 4.384 4.350 -0.015 0.000 0.263 262 T C 1.307 176.062 174.700 0.092 0.000 1.143 262 T CA 1.448 63.606 62.100 0.097 0.000 1.090 262 T CB 0.218 69.144 68.868 0.096 0.000 0.922 262 T HN 0.402 nan 8.240 nan 0.000 0.521 263 E N 0.482 120.735 120.200 0.089 0.000 2.378 263 E HA 0.220 4.561 4.350 -0.015 0.000 0.200 263 E C 1.856 178.522 176.600 0.110 0.000 0.882 263 E CA -0.118 56.332 56.400 0.084 0.000 1.061 263 E CB -0.395 29.341 29.700 0.060 0.000 1.049 263 E HN 0.249 nan 8.360 nan 0.000 0.494 264 I N 1.719 122.348 120.570 0.098 0.000 2.208 264 I HA -0.122 4.039 4.170 -0.015 0.000 0.245 264 I C 2.330 178.571 176.117 0.206 0.000 1.097 264 I CA 1.805 63.190 61.300 0.143 0.000 1.363 264 I CB -1.696 36.351 38.000 0.080 0.000 1.051 264 I HN 0.347 nan 8.210 nan 0.000 0.413 265 G N 1.564 110.469 108.800 0.174 0.000 2.469 265 G HA2 -0.244 3.707 3.960 -0.015 0.000 0.219 265 G HA3 -0.244 3.707 3.960 -0.015 0.000 0.219 265 G C 1.591 176.622 174.900 0.217 0.000 1.150 265 G CA 0.645 45.850 45.100 0.175 0.000 0.763 265 G HN 0.231 nan 8.290 nan 0.000 0.561 266 I N 1.260 121.977 120.570 0.246 0.000 2.179 266 I HA -0.106 4.054 4.170 -0.015 0.000 0.242 266 I C 2.611 178.938 176.117 0.351 0.000 1.088 266 I CA 0.981 62.495 61.300 0.357 0.000 1.357 266 I CB -1.466 36.643 38.000 0.183 0.000 1.051 266 I HN 0.353 nan 8.210 nan 0.000 0.409 267 E N 0.260 120.611 120.200 0.251 0.000 2.085 267 E HA -0.222 4.118 4.350 -0.015 0.000 0.194 267 E C 2.290 178.992 176.600 0.171 0.000 0.994 267 E CA 1.313 57.853 56.400 0.234 0.000 0.801 267 E CB -0.182 29.699 29.700 0.303 0.000 0.743 267 E HN 0.441 nan 8.360 nan 0.000 0.453 268 M N 0.385 120.083 119.600 0.163 0.000 2.156 268 M HA -0.134 4.336 4.480 -0.015 0.000 0.264 268 M C 2.367 178.659 176.300 -0.012 0.000 1.067 268 M CA 1.321 56.651 55.300 0.050 0.000 1.131 268 M CB 0.041 32.690 32.600 0.080 0.000 1.368 268 M HN -0.114 nan 8.290 nan 0.000 0.416 269 K N 0.121 120.506 120.400 -0.024 0.000 2.021 269 K HA -0.050 4.261 4.320 -0.015 0.000 0.205 269 K C 1.251 177.637 176.600 -0.358 0.000 1.047 269 K CA 1.593 57.723 56.287 -0.262 0.000 0.943 269 K CB -0.008 32.224 32.500 -0.447 0.000 0.725 269 K HN 0.184 nan 8.250 nan 0.000 0.439 270 F N -0.135 119.832 119.950 0.028 0.000 2.656 270 F HA 0.273 4.792 4.527 -0.013 0.000 0.291 270 F C 1.769 177.584 175.800 0.024 0.000 1.122 270 F CA 0.169 58.183 58.000 0.025 0.000 1.427 270 F CB 0.388 39.405 39.000 0.030 0.000 1.125 270 F HN -0.027 nan 8.300 nan 0.000 0.583 271 K N -0.036 120.478 120.400 0.190 0.000 2.374 271 K HA 0.175 4.486 4.320 -0.015 0.000 0.202 271 K C -0.038 176.594 176.600 0.054 0.000 1.040 271 K CA 0.271 56.635 56.287 0.127 0.000 1.085 271 K CB -0.020 32.566 32.500 0.143 0.000 0.873 271 K HN -0.079 nan 8.250 nan 0.000 0.539 272 N N 2.098 120.808 118.700 0.016 0.000 2.758 272 N HA -0.151 4.580 4.740 -0.015 0.000 0.248 272 N C -1.291 174.156 175.510 -0.105 0.000 1.076 272 N CA 0.735 53.759 53.050 -0.044 0.000 0.696 272 N CB -0.812 37.656 38.487 -0.031 0.000 0.979 272 N HN 0.439 nan 8.380 nan 0.000 0.550 273 Q N 0.442 120.140 119.800 -0.170 0.000 2.241 273 Q HA 0.476 4.807 4.340 -0.015 0.000 0.254 273 Q C 0.045 175.704 176.000 -0.567 0.000 0.917 273 Q CA -0.558 54.996 55.803 -0.414 0.000 0.919 273 Q CB 2.129 30.544 28.738 -0.538 0.000 1.237 273 Q HN 0.285 nan 8.270 nan 0.000 0.434 274 L N 3.130 124.002 121.223 -0.584 0.000 2.305 274 L HA 0.477 4.808 4.340 -0.015 0.000 0.284 274 L C -1.555 174.972 176.870 -0.573 0.000 1.013 274 L CA -0.308 54.263 54.840 -0.448 0.000 0.819 274 L CB 0.587 42.522 42.059 -0.207 0.000 1.227 274 L HN 0.433 nan 8.230 nan 0.000 0.417 275 F N 6.674 126.636 119.950 0.020 0.000 2.325 275 F HA 0.443 4.960 4.527 -0.017 0.000 0.369 275 F C -1.445 174.361 175.800 0.011 0.000 1.095 275 F CA -1.524 56.482 58.000 0.010 0.000 1.082 275 F CB 1.036 40.039 39.000 0.004 0.000 1.289 275 F HN 0.465 nan 8.300 nan 0.000 0.462 276 P HA -0.092 nan 4.420 nan 0.000 0.230 276 P C -0.086 177.251 177.300 0.062 0.000 1.158 276 P CA 0.937 64.077 63.100 0.066 0.000 0.769 276 P CB 0.197 31.918 31.700 0.035 0.000 0.807 277 M N -0.460 119.183 119.600 0.071 0.000 2.183 277 M HA 0.431 4.902 4.480 -0.015 0.000 0.277 277 M C -1.937 174.346 176.300 -0.027 0.000 0.995 277 M CA -0.490 54.808 55.300 -0.004 0.000 0.969 277 M CB 1.436 33.992 32.600 -0.073 0.000 1.659 277 M HN -0.338 nan 8.290 nan 0.000 0.462 278 I N 5.786 126.309 120.570 -0.079 0.000 2.545 278 I HA 0.552 4.713 4.170 -0.015 0.000 0.292 278 I C -1.108 174.756 176.117 -0.422 0.000 1.040 278 I CA -0.756 60.409 61.300 -0.225 0.000 1.068 278 I CB 2.222 40.095 38.000 -0.211 0.000 1.251 278 I HN 0.723 nan 8.210 nan 0.000 0.424 279 I N 5.136 125.435 120.570 -0.450 0.000 2.433 279 I HA 0.348 4.509 4.170 -0.015 0.000 0.292 279 I C -0.625 175.131 176.117 -0.602 0.000 1.001 279 I CA -0.598 60.410 61.300 -0.485 0.000 1.119 279 I CB 1.972 39.807 38.000 -0.274 0.000 1.289 279 I HN 0.489 nan 8.210 nan 0.000 0.438 280 C N 8.594 127.482 119.300 -0.688 0.000 2.271 280 C HA 0.511 4.962 4.460 -0.015 0.000 0.323 280 C C -1.558 173.238 174.990 -0.323 0.000 1.245 280 C CA -1.481 57.213 59.018 -0.539 0.000 1.548 280 C CB 0.647 28.062 27.740 -0.542 0.000 2.214 280 C HN 0.625 nan 8.230 nan 0.000 0.477 281 P HA 0.144 nan 4.420 nan 0.000 0.262 281 P C 1.030 178.312 177.300 -0.030 0.000 1.304 281 P CA 0.420 63.455 63.100 -0.109 0.000 0.859 281 P CB 0.111 31.762 31.700 -0.083 0.000 1.310 282 A N -0.536 122.260 122.820 -0.040 0.000 2.032 282 A HA -0.153 4.158 4.320 -0.015 0.000 0.221 282 A C 1.661 179.403 177.584 0.264 0.000 1.165 282 A CA 1.184 53.273 52.037 0.086 0.000 0.645 282 A CB -1.472 17.589 19.000 0.101 0.000 0.807 282 A HN 0.196 nan 8.150 nan 0.000 0.453 283 W N -0.352 120.972 121.300 0.040 0.000 2.640 283 W HA 0.293 4.943 4.660 -0.016 0.000 0.268 283 W C 0.562 177.093 176.519 0.019 0.000 1.263 283 W CA -0.892 56.475 57.345 0.037 0.000 1.344 283 W CB -0.738 28.749 29.460 0.045 0.000 1.093 283 W HN 0.075 nan 8.180 nan 0.000 0.603 284 I N 4.513 125.221 120.570 0.229 0.000 2.742 284 I HA -0.076 4.085 4.170 -0.015 0.000 0.287 284 I C -1.569 174.601 176.117 0.087 0.000 1.186 284 I CA -1.078 60.298 61.300 0.127 0.000 1.417 284 I CB 0.074 38.116 38.000 0.070 0.000 1.377 284 I HN -0.425 nan 8.210 nan 0.000 0.556 285 P HA 0.245 nan 4.420 nan 0.000 0.277 285 P C -0.764 176.546 177.300 0.018 0.000 1.240 285 P CA -0.172 62.948 63.100 0.033 0.000 0.798 285 P CB 0.769 32.481 31.700 0.020 0.000 0.979 286 E N -0.375 119.827 120.200 0.003 0.000 8.710 286 E HA -0.207 4.134 4.350 -0.015 0.000 0.468 286 E C 0.454 177.057 176.600 0.005 0.000 1.162 286 E CA 0.239 56.635 56.400 -0.007 0.000 2.026 286 E CB -1.371 28.325 29.700 -0.006 0.000 1.008 286 E HN 0.437 nan 8.360 nan 0.000 0.263 287 L N -1.002 120.220 121.223 -0.002 0.000 5.359 287 L HA -0.405 3.926 4.340 -0.015 0.000 0.419 287 L C 1.144 178.030 176.870 0.026 0.000 0.881 287 L CA 2.007 56.853 54.840 0.010 0.000 1.682 287 L CB -0.676 41.393 42.059 0.015 0.000 1.375 287 L HN 0.699 nan 8.230 nan 0.000 0.618 288 N N -0.793 117.923 118.700 0.027 0.000 2.171 288 N HA 0.320 5.051 4.740 -0.015 0.000 0.212 288 N C 0.373 175.893 175.510 0.017 0.000 1.184 288 N CA 0.743 53.816 53.050 0.037 0.000 0.888 288 N CB 0.713 39.230 38.487 0.050 0.000 1.038 288 N HN 0.355 nan 8.380 nan 0.000 0.517 289 A N 0.889 123.702 122.820 -0.013 0.000 2.327 289 A HA 0.538 4.849 4.320 -0.015 0.000 0.283 289 A C 0.026 177.538 177.584 -0.120 0.000 1.127 289 A CA -0.218 51.787 52.037 -0.053 0.000 0.810 289 A CB 0.928 19.893 19.000 -0.058 0.000 1.066 289 A HN -0.055 nan 8.150 nan 0.000 0.492 290 V N 3.108 122.914 119.914 -0.179 0.000 2.326 290 V HA 0.329 4.439 4.120 -0.015 0.000 0.281 290 V C -0.206 175.645 176.094 -0.406 0.000 1.015 290 V CA -0.227 61.842 62.300 -0.385 0.000 0.823 290 V CB 0.835 32.466 31.823 -0.320 0.000 1.009 290 V HN 1.008 nan 8.190 nan 0.000 0.436 291 E N 2.991 122.899 120.200 -0.488 0.000 2.199 291 E HA 0.494 4.835 4.350 -0.015 0.000 0.269 291 E C -0.853 175.472 176.600 -0.459 0.000 0.899 291 E CA -0.719 55.477 56.400 -0.340 0.000 0.772 291 E CB 1.521 31.100 29.700 -0.202 0.000 1.155 291 E HN 0.646 nan 8.360 nan 0.000 0.408 292 H N 2.296 121.287 119.070 -0.132 0.000 2.572 292 H HA 0.245 4.791 4.556 -0.015 0.000 0.248 292 H C 0.253 175.580 175.328 -0.003 0.000 1.397 292 H CA -0.371 55.632 56.048 -0.074 0.000 1.319 292 H CB 0.635 30.380 29.762 -0.027 0.000 1.452 292 H HN 0.629 nan 8.280 nan 0.000 0.535 293 G N 1.964 110.798 108.800 0.056 0.000 2.553 293 G HA2 0.089 4.040 3.960 -0.015 0.000 0.278 293 G HA3 0.089 4.040 3.960 -0.015 0.000 0.278 293 G C -1.073 173.931 174.900 0.174 0.000 1.349 293 G CA -0.959 44.186 45.100 0.076 0.000 1.037 293 G HN 0.260 nan 8.290 nan 0.000 0.508 294 P HA 0.079 nan 4.420 nan 0.000 0.231 294 P C 0.922 178.356 177.300 0.222 0.000 1.168 294 P CA 0.715 63.904 63.100 0.147 0.000 0.779 294 P CB 0.545 32.283 31.700 0.064 0.000 0.844 295 E N -0.103 120.206 120.200 0.182 0.000 2.276 295 E HA 0.258 4.599 4.350 -0.015 0.000 0.193 295 E C 1.389 178.084 176.600 0.158 0.000 0.983 295 E CA 0.739 57.231 56.400 0.153 0.000 0.861 295 E CB 0.202 29.927 29.700 0.041 0.000 0.817 295 E HN 0.293 nan 8.360 nan 0.000 0.485 296 G N 0.179 108.981 108.800 0.004 0.000 2.333 296 G HA2 0.257 4.208 3.960 -0.015 0.000 0.288 296 G HA3 0.257 4.208 3.960 -0.015 0.000 0.288 296 G C -1.541 173.163 174.900 -0.326 0.000 1.286 296 G CA -0.946 43.863 45.100 -0.484 0.000 0.865 296 G HN -0.012 nan 8.290 nan 0.000 0.506 297 I N 1.473 121.856 120.570 -0.310 0.000 2.330 297 I HA 0.478 4.638 4.170 -0.015 0.000 0.289 297 I C 0.439 176.305 176.117 -0.418 0.000 1.001 297 I CA -0.573 60.474 61.300 -0.422 0.000 1.193 297 I CB 1.726 39.395 38.000 -0.552 0.000 1.345 297 I HN 0.364 nan 8.210 nan 0.000 0.461 298 S N 6.269 121.676 115.700 -0.489 0.000 2.499 298 S HA 0.626 5.086 4.470 -0.015 0.000 0.279 298 S C -0.854 173.391 174.600 -0.592 0.000 1.219 298 S CA -0.287 57.696 58.200 -0.362 0.000 1.062 298 S CB 0.288 63.342 63.200 -0.244 0.000 0.978 298 S HN 0.325 nan 8.310 nan 0.000 0.489 299 F N 2.457 122.300 119.950 -0.179 0.000 2.493 299 F HA 0.474 4.993 4.527 -0.013 0.000 0.329 299 F C 1.103 176.828 175.800 -0.126 0.000 1.126 299 F CA -0.741 57.167 58.000 -0.153 0.000 0.937 299 F CB 1.475 40.388 39.000 -0.146 0.000 1.146 299 F HN 0.722 nan 8.300 nan 0.000 0.442 300 G N 1.115 109.949 108.800 0.057 0.000 2.474 300 G HA2 0.256 4.207 3.960 -0.015 0.000 0.233 300 G HA3 0.256 4.207 3.960 -0.015 0.000 0.233 300 G C 0.878 175.800 174.900 0.037 0.000 1.278 300 G CA 0.101 45.217 45.100 0.026 0.000 0.861 300 G HN 0.965 nan 8.290 nan 0.000 0.567 301 A N 1.779 124.600 122.820 0.002 0.000 2.121 301 A HA 0.218 4.529 4.320 -0.015 0.000 0.218 301 A C 2.500 180.087 177.584 0.005 0.000 1.154 301 A CA 2.121 54.153 52.037 -0.009 0.000 0.679 301 A CB -0.177 18.810 19.000 -0.022 0.000 0.795 301 A HN 1.313 nan 8.150 nan 0.000 0.458 302 A N -1.216 121.615 122.820 0.019 0.000 2.195 302 A HA 0.244 4.554 4.320 -0.015 0.000 0.210 302 A C 1.029 178.637 177.584 0.039 0.000 1.165 302 A CA 0.287 52.342 52.037 0.029 0.000 0.806 302 A CB -0.878 18.145 19.000 0.037 0.000 0.847 302 A HN 0.508 nan 8.150 nan 0.000 0.482 303 C N 1.243 120.571 119.300 0.047 0.000 2.597 303 C HA 0.403 4.854 4.460 -0.015 0.000 0.412 303 C C 1.347 176.340 174.990 0.006 0.000 1.348 303 C CA -0.675 58.373 59.018 0.051 0.000 1.769 303 C CB -1.190 26.617 27.740 0.113 0.000 2.641 303 C HN 0.639 nan 8.230 nan 0.000 0.612 304 A N 3.251 126.074 122.820 0.006 0.000 2.371 304 A HA 0.424 4.734 4.320 -0.015 0.000 0.257 304 A C 1.091 178.631 177.584 -0.074 0.000 1.089 304 A CA -0.488 51.541 52.037 -0.013 0.000 0.794 304 A CB 0.105 19.110 19.000 0.009 0.000 1.029 304 A HN 0.959 nan 8.150 nan 0.000 0.488 305 L N 1.868 123.036 121.223 -0.092 0.000 2.127 305 L HA -0.219 4.111 4.340 -0.015 0.000 0.211 305 L C 2.809 179.579 176.870 -0.167 0.000 1.089 305 L CA 1.837 56.571 54.840 -0.176 0.000 0.757 305 L CB -0.451 41.471 42.059 -0.230 0.000 0.899 305 L HN 0.976 nan 8.230 nan 0.000 0.434 306 S N -1.648 113.995 115.700 -0.095 0.000 2.402 306 S HA -0.131 4.330 4.470 -0.015 0.000 0.229 306 S C 2.049 176.614 174.600 -0.057 0.000 1.021 306 S CA 1.234 59.394 58.200 -0.067 0.000 0.974 306 S CB -0.208 62.977 63.200 -0.024 0.000 0.800 306 S HN 0.335 nan 8.310 nan 0.000 0.484 307 S N 1.474 117.145 115.700 -0.049 0.000 2.371 307 S HA 0.022 4.482 4.470 -0.015 0.000 0.224 307 S C 1.988 176.562 174.600 -0.043 0.000 1.029 307 S CA 1.061 59.258 58.200 -0.006 0.000 0.978 307 S CB -0.618 62.609 63.200 0.045 0.000 0.833 307 S HN 0.422 nan 8.310 nan 0.000 0.466 308 V N 2.020 121.788 119.914 -0.244 0.000 2.252 308 V HA -0.261 3.850 4.120 -0.015 0.000 0.249 308 V C 2.493 178.417 176.094 -0.283 0.000 1.056 308 V CA 2.204 64.162 62.300 -0.571 0.000 1.022 308 V CB -0.648 30.746 31.823 -0.715 0.000 0.641 308 V HN 0.529 nan 8.190 nan 0.000 0.445 309 E N -0.211 119.869 120.200 -0.201 0.000 2.118 309 E HA -0.270 4.071 4.350 -0.015 0.000 0.195 309 E C 2.374 178.934 176.600 -0.067 0.000 0.992 309 E CA 1.496 57.818 56.400 -0.130 0.000 0.804 309 E CB -0.089 29.542 29.700 -0.114 0.000 0.741 309 E HN 0.508 nan 8.360 nan 0.000 0.458 310 K N -0.273 120.104 120.400 -0.038 0.000 2.031 310 K HA -0.090 4.221 4.320 -0.015 0.000 0.205 310 K C 2.113 178.725 176.600 0.020 0.000 1.049 310 K CA 1.622 57.907 56.287 -0.002 0.000 0.939 310 K CB -0.150 32.356 32.500 0.010 0.000 0.717 310 K HN 0.090 nan 8.250 nan 0.000 0.438 311 T N 2.223 116.814 114.554 0.061 0.000 2.699 311 T HA -0.168 4.173 4.350 -0.015 0.000 0.268 311 T C 1.750 176.465 174.700 0.026 0.000 1.036 311 T CA 1.256 63.417 62.100 0.103 0.000 1.147 311 T CB -0.116 68.913 68.868 0.269 0.000 0.862 311 T HN 0.060 nan 8.240 nan 0.000 0.446 312 L N 0.370 121.576 121.223 -0.029 0.000 2.109 312 L HA 0.152 4.483 4.340 -0.015 0.000 0.207 312 L C 2.285 179.119 176.870 -0.060 0.000 1.086 312 L CA 1.181 55.934 54.840 -0.143 0.000 0.760 312 L CB -0.864 41.096 42.059 -0.165 0.000 0.910 312 L HN 0.270 nan 8.230 nan 0.000 0.437 313 L N -0.987 120.222 121.223 -0.024 0.000 2.042 313 L HA -0.262 4.069 4.340 -0.015 0.000 0.210 313 L C 2.438 179.318 176.870 0.016 0.000 1.076 313 L CA 1.341 56.184 54.840 0.004 0.000 0.749 313 L CB -0.438 41.623 42.059 0.003 0.000 0.893 313 L HN 0.338 nan 8.230 nan 0.000 0.432 314 E N -0.095 120.112 120.200 0.012 0.000 2.028 314 E HA -0.209 4.132 4.350 -0.015 0.000 0.191 314 E C 2.335 178.953 176.600 0.030 0.000 0.988 314 E CA 1.094 57.505 56.400 0.018 0.000 0.799 314 E CB -0.220 29.490 29.700 0.017 0.000 0.755 314 E HN 0.477 nan 8.360 nan 0.000 0.447 315 A N 0.949 123.783 122.820 0.024 0.000 1.903 315 A HA -0.240 4.071 4.320 -0.015 0.000 0.219 315 A C 2.514 180.192 177.584 0.157 0.000 1.191 315 A CA 1.735 53.819 52.037 0.080 0.000 0.638 315 A CB -1.028 17.945 19.000 -0.046 0.000 0.823 315 A HN 0.169 nan 8.150 nan 0.000 0.451 316 V N -0.533 119.466 119.914 0.142 0.000 2.332 316 V HA -0.243 3.868 4.120 -0.015 0.000 0.248 316 V C 2.952 179.103 176.094 0.094 0.000 1.055 316 V CA 2.099 64.488 62.300 0.148 0.000 1.038 316 V CB -0.937 30.958 31.823 0.119 0.000 0.651 316 V HN 0.653 nan 8.190 nan 0.000 0.450 317 A N -1.408 121.451 122.820 0.065 0.000 2.168 317 A HA -0.084 4.227 4.320 -0.015 0.000 0.215 317 A C 2.105 179.712 177.584 0.038 0.000 1.152 317 A CA 1.413 53.476 52.037 0.044 0.000 0.716 317 A CB -0.174 18.844 19.000 0.031 0.000 0.794 317 A HN 0.475 nan 8.150 nan 0.000 0.465 318 K N -0.939 119.489 120.400 0.046 0.000 2.286 318 K HA 0.386 4.697 4.320 -0.015 0.000 0.203 318 K C 0.416 177.035 176.600 0.033 0.000 1.078 318 K CA 0.265 56.570 56.287 0.029 0.000 0.957 318 K CB -0.246 32.264 32.500 0.016 0.000 1.018 318 K HN 0.399 nan 8.250 nan 0.000 0.484 319 L N 2.524 123.786 121.223 0.065 0.000 2.475 319 L HA 0.284 4.615 4.340 -0.015 0.000 0.253 319 L C -1.993 174.903 176.870 0.043 0.000 1.198 319 L CA -2.074 52.798 54.840 0.054 0.000 0.814 319 L CB -0.110 42.018 42.059 0.114 0.000 1.134 319 L HN 0.052 nan 8.230 nan 0.000 0.478 320 P HA 0.141 nan 4.420 nan 0.000 0.277 320 P C 0.344 177.659 177.300 0.024 0.000 1.240 320 P CA -0.429 62.678 63.100 0.011 0.000 0.798 320 P CB 0.669 32.361 31.700 -0.013 0.000 0.979 321 T N 0.212 114.785 114.554 0.032 0.000 2.685 321 T HA -0.229 4.112 4.350 -0.015 0.000 0.268 321 T C 1.599 176.319 174.700 0.033 0.000 1.034 321 T CA 1.826 63.952 62.100 0.044 0.000 1.149 321 T CB -0.495 68.403 68.868 0.051 0.000 0.860 321 T HN 0.433 nan 8.240 nan 0.000 0.449 322 Q N 0.795 120.603 119.800 0.015 0.000 2.437 322 Q HA 0.060 4.391 4.340 -0.015 0.000 0.210 322 Q C 1.695 177.654 176.000 -0.068 0.000 0.972 322 Q CA 1.309 57.103 55.803 -0.016 0.000 0.903 322 Q CB -0.125 28.598 28.738 -0.025 0.000 0.967 322 Q HN 0.413 nan 8.270 nan 0.000 0.486 323 K N -1.315 119.052 120.400 -0.055 0.000 2.358 323 K HA 0.096 4.407 4.320 -0.015 0.000 0.197 323 K C 0.456 177.003 176.600 -0.088 0.000 1.025 323 K CA 0.832 57.073 56.287 -0.077 0.000 1.104 323 K CB 0.780 33.208 32.500 -0.121 0.000 0.855 323 K HN 0.218 nan 8.250 nan 0.000 0.531 324 T N -2.672 111.836 114.554 -0.077 0.000 3.252 324 T HA 0.201 4.542 4.350 -0.015 0.000 0.286 324 T C 0.813 175.445 174.700 -0.113 0.000 1.013 324 T CA -0.433 61.610 62.100 -0.095 0.000 0.914 324 T CB 0.399 69.371 68.868 0.173 0.000 1.131 324 T HN -0.105 nan 8.240 nan 0.000 0.529 325 E N 1.569 121.689 120.200 -0.133 0.000 2.017 325 E HA -0.086 4.255 4.350 -0.015 0.000 0.193 325 E C 2.271 178.759 176.600 -0.187 0.000 0.997 325 E CA 1.189 57.563 56.400 -0.044 0.000 0.804 325 E CB -0.460 29.273 29.700 0.055 0.000 0.757 325 E HN 0.434 nan 8.360 nan 0.000 0.448 326 V N 1.630 121.259 119.914 -0.475 0.000 2.233 326 V HA -0.276 3.835 4.120 -0.015 0.000 0.247 326 V C 2.332 178.209 176.094 -0.362 0.000 1.050 326 V CA 1.998 63.821 62.300 -0.795 0.000 1.010 326 V CB -0.847 30.536 31.823 -0.733 0.000 0.637 326 V HN 0.069 nan 8.190 nan 0.000 0.444 327 F N 0.640 120.472 119.950 -0.197 0.000 2.085 327 F HA -0.234 4.283 4.527 -0.016 0.000 0.299 327 F C 2.621 178.356 175.800 -0.108 0.000 1.096 327 F CA 1.825 59.757 58.000 -0.113 0.000 1.227 327 F CB -1.204 37.776 39.000 -0.033 0.000 0.983 327 F HN 0.050 nan 8.300 nan 0.000 0.482 328 R N -0.132 120.428 120.500 0.100 0.000 2.115 328 R HA -0.067 4.264 4.340 -0.015 0.000 0.230 328 R C 2.584 178.878 176.300 -0.011 0.000 1.111 328 R CA 0.955 57.080 56.100 0.040 0.000 0.976 328 R CB -0.931 29.396 30.300 0.045 0.000 0.870 328 R HN 0.406 nan 8.270 nan 0.000 0.445 329 G N 0.097 108.882 108.800 -0.025 0.000 2.480 329 G HA2 -0.247 3.704 3.960 -0.015 0.000 0.216 329 G HA3 -0.247 3.704 3.960 -0.015 0.000 0.216 329 G C 1.389 176.244 174.900 -0.076 0.000 1.200 329 G CA 0.969 46.077 45.100 0.014 0.000 0.782 329 G HN 0.157 nan 8.290 nan 0.000 0.554 330 V N 1.088 120.928 119.914 -0.124 0.000 2.287 330 V HA -0.174 3.937 4.120 -0.015 0.000 0.248 330 V C 2.948 178.970 176.094 -0.121 0.000 1.053 330 V CA 1.688 63.899 62.300 -0.149 0.000 1.027 330 V CB -0.522 31.235 31.823 -0.111 0.000 0.646 330 V HN 0.346 nan 8.190 nan 0.000 0.447 331 L N -0.401 120.777 121.223 -0.075 0.000 2.131 331 L HA -0.151 4.180 4.340 -0.015 0.000 0.210 331 L C 2.722 179.551 176.870 -0.068 0.000 1.092 331 L CA 1.197 55.996 54.840 -0.067 0.000 0.759 331 L CB -0.610 41.432 42.059 -0.029 0.000 0.903 331 L HN 0.335 nan 8.230 nan 0.000 0.435 332 E N -0.120 120.031 120.200 -0.082 0.000 2.047 332 E HA -0.195 4.146 4.350 -0.015 0.000 0.191 332 E C 2.257 178.812 176.600 -0.075 0.000 0.987 332 E CA 0.949 57.286 56.400 -0.104 0.000 0.799 332 E CB -0.292 29.309 29.700 -0.166 0.000 0.752 332 E HN 0.464 nan 8.360 nan 0.000 0.449 333 Q N 0.334 120.092 119.800 -0.070 0.000 2.181 333 Q HA -0.060 4.271 4.340 -0.015 0.000 0.205 333 Q C 2.368 178.424 176.000 0.093 0.000 0.980 333 Q CA 0.709 56.520 55.803 0.012 0.000 0.862 333 Q CB -0.321 28.400 28.738 -0.028 0.000 0.905 333 Q HN 0.341 nan 8.270 nan 0.000 0.429 334 L N 0.117 121.308 121.223 -0.053 0.000 2.551 334 L HA -0.071 4.259 4.340 -0.015 0.000 0.228 334 L C 2.466 179.344 176.870 0.013 0.000 1.153 334 L CA 0.287 55.036 54.840 -0.151 0.000 0.851 334 L CB -0.118 41.808 42.059 -0.222 0.000 0.959 334 L HN 0.169 nan 8.230 nan 0.000 0.451 335 R N -0.223 120.331 120.500 0.090 0.000 2.065 335 R HA -0.116 4.215 4.340 -0.015 0.000 0.224 335 R C 0.143 176.682 176.300 0.398 0.000 1.161 335 R CA 1.137 57.337 56.100 0.168 0.000 0.923 335 R CB -0.137 30.190 30.300 0.045 0.000 0.822 335 R HN 0.187 nan 8.270 nan 0.000 0.437 336 W N 0.939 122.310 121.300 0.120 0.000 1.828 336 W HA 0.285 4.948 4.660 0.006 0.000 0.369 336 W C -1.026 175.602 176.519 0.181 0.000 0.764 336 W CA -0.734 56.685 57.345 0.124 0.000 1.660 336 W CB -0.635 28.880 29.460 0.093 0.000 1.843 336 W HN 0.010 nan 8.180 nan 0.000 0.286 337 F N 1.612 121.673 119.950 0.185 0.000 2.617 337 F HA 0.625 5.145 4.527 -0.012 0.000 0.325 337 F C 0.726 176.566 175.800 0.067 0.000 1.179 337 F CA -0.364 57.701 58.000 0.108 0.000 0.965 337 F CB 0.777 39.826 39.000 0.081 0.000 1.232 337 F HN 0.277 nan 8.300 nan 0.000 0.461 338 A N 3.473 126.394 122.820 0.168 0.000 5.684 338 A HA 0.145 4.455 4.320 -0.015 0.000 0.306 338 A C 0.480 178.154 177.584 0.149 0.000 1.885 338 A CA 0.998 53.134 52.037 0.164 0.000 0.721 338 A CB -1.922 17.246 19.000 0.280 0.000 1.295 338 A HN 2.070 nan 8.150 nan 0.000 0.386 339 G N -3.561 105.322 108.800 0.138 0.000 2.682 339 G HA2 0.544 4.495 3.960 -0.015 0.000 0.290 339 G HA3 0.544 4.495 3.960 -0.015 0.000 0.290 339 G C 0.153 175.101 174.900 0.081 0.000 1.425 339 G CA 0.402 45.553 45.100 0.085 0.000 0.807 339 G HN 0.681 nan 8.290 nan 0.000 0.482 340 K N -0.284 120.149 120.400 0.056 0.000 2.113 340 K HA -0.158 4.153 4.320 -0.015 0.000 0.208 340 K C 2.519 179.147 176.600 0.046 0.000 1.047 340 K CA 1.663 57.977 56.287 0.045 0.000 0.928 340 K CB -0.251 32.269 32.500 0.034 0.000 0.716 340 K HN 0.543 nan 8.250 nan 0.000 0.446 341 Q N 0.333 120.162 119.800 0.048 0.000 2.030 341 Q HA -0.122 4.209 4.340 -0.015 0.000 0.204 341 Q C 2.291 178.329 176.000 0.063 0.000 0.986 341 Q CA 1.580 57.413 55.803 0.050 0.000 0.843 341 Q CB -0.555 28.210 28.738 0.045 0.000 0.904 341 Q HN 0.049 nan 8.270 nan 0.000 0.420 342 V N 0.903 120.865 119.914 0.081 0.000 2.307 342 V HA -0.217 3.894 4.120 -0.015 0.000 0.245 342 V C 2.004 178.163 176.094 0.109 0.000 1.045 342 V CA 1.715 64.078 62.300 0.106 0.000 1.024 342 V CB -0.498 31.407 31.823 0.136 0.000 0.651 342 V HN 0.312 nan 8.190 nan 0.000 0.449 343 K N -0.056 120.404 120.400 0.100 0.000 2.209 343 K HA -0.119 4.191 4.320 -0.015 0.000 0.204 343 K C 2.362 178.974 176.600 0.019 0.000 1.048 343 K CA 1.428 57.739 56.287 0.040 0.000 0.940 343 K CB -0.261 32.240 32.500 0.001 0.000 0.729 343 K HN 0.327 nan 8.250 nan 0.000 0.451 344 S N 0.479 116.200 115.700 0.035 0.000 2.453 344 S HA -0.064 4.397 4.470 -0.015 0.000 0.231 344 S C 1.761 176.386 174.600 0.042 0.000 1.005 344 S CA 1.118 59.337 58.200 0.032 0.000 0.949 344 S CB 0.200 63.422 63.200 0.036 0.000 0.774 344 S HN 0.329 nan 8.310 nan 0.000 0.510 345 V N -2.479 117.468 119.914 0.054 0.000 3.562 345 V HA 0.612 4.723 4.120 -0.015 0.000 0.270 345 V C 0.556 176.691 176.094 0.068 0.000 1.418 345 V CA 0.111 62.450 62.300 0.065 0.000 1.033 345 V CB -0.354 31.513 31.823 0.073 0.000 0.820 345 V HN 0.244 nan 8.190 nan 0.000 0.441 346 A N 2.703 125.567 122.820 0.072 0.000 2.491 346 A HA 0.586 4.897 4.320 -0.015 0.000 0.261 346 A C 0.799 178.413 177.584 0.051 0.000 1.101 346 A CA 0.746 52.832 52.037 0.082 0.000 0.772 346 A CB -0.375 18.701 19.000 0.127 0.000 1.043 346 A HN 1.086 nan 8.150 nan 0.000 0.501 347 S N 2.992 118.722 115.700 0.050 0.000 2.603 347 S HA 0.366 4.826 4.470 -0.015 0.000 0.268 347 S C 1.130 175.746 174.600 0.027 0.000 1.317 347 S CA -0.550 57.667 58.200 0.029 0.000 1.012 347 S CB 0.727 63.945 63.200 0.029 0.000 0.926 347 S HN 0.667 nan 8.310 nan 0.000 0.539 348 L N 1.694 122.914 121.223 -0.004 0.000 1.973 348 L HA 0.046 4.377 4.340 -0.015 0.000 0.208 348 L C 2.752 179.640 176.870 0.031 0.000 1.073 348 L CA 1.891 56.730 54.840 -0.003 0.000 0.746 348 L CB -1.394 40.621 42.059 -0.074 0.000 0.891 348 L HN 1.028 nan 8.230 nan 0.000 0.433 349 G N -0.811 107.989 108.800 0.001 0.000 2.505 349 G HA2 -0.309 3.642 3.960 -0.015 0.000 0.220 349 G HA3 -0.309 3.642 3.960 -0.015 0.000 0.220 349 G C 1.453 176.383 174.900 0.049 0.000 1.145 349 G CA 0.895 46.001 45.100 0.010 0.000 0.761 349 G HN 0.586 nan 8.290 nan 0.000 0.571 350 G N 0.990 109.817 108.800 0.045 0.000 2.529 350 G HA2 -0.385 3.566 3.960 -0.015 0.000 0.219 350 G HA3 -0.385 3.566 3.960 -0.015 0.000 0.219 350 G C 1.670 176.626 174.900 0.094 0.000 1.177 350 G CA 1.449 46.582 45.100 0.055 0.000 0.773 350 G HN 0.567 nan 8.290 nan 0.000 0.573 351 N N 0.436 119.214 118.700 0.129 0.000 2.025 351 N HA -0.098 4.633 4.740 -0.015 0.000 0.194 351 N C 2.275 177.911 175.510 0.211 0.000 1.044 351 N CA 1.683 54.840 53.050 0.178 0.000 0.851 351 N CB -0.267 38.358 38.487 0.230 0.000 1.036 351 N HN 0.425 nan 8.380 nan 0.000 0.422 352 I N 0.251 120.970 120.570 0.248 0.000 2.118 352 I HA -0.288 3.873 4.170 -0.015 0.000 0.241 352 I C 1.760 178.088 176.117 0.351 0.000 1.070 352 I CA 0.862 62.369 61.300 0.345 0.000 1.327 352 I CB -0.401 37.744 38.000 0.242 0.000 1.034 352 I HN 0.256 nan 8.210 nan 0.000 0.405 353 I N 0.567 121.265 120.570 0.213 0.000 2.315 353 I HA -0.204 3.957 4.170 -0.015 0.000 0.248 353 I C 2.632 178.823 176.117 0.124 0.000 1.117 353 I CA 1.593 62.985 61.300 0.155 0.000 1.404 353 I CB -1.849 36.191 38.000 0.067 0.000 1.071 353 I HN 0.251 nan 8.210 nan 0.000 0.419 354 T N 1.588 116.203 114.554 0.102 0.000 2.760 354 T HA -0.191 4.150 4.350 -0.015 0.000 0.269 354 T C 1.362 176.098 174.700 0.061 0.000 1.047 354 T CA 1.485 63.620 62.100 0.059 0.000 1.139 354 T CB -0.472 68.432 68.868 0.060 0.000 0.855 354 T HN 0.583 nan 8.240 nan 0.000 0.471 355 A N 1.188 124.098 122.820 0.150 0.000 2.783 355 A HA -0.168 4.143 4.320 -0.015 0.000 0.292 355 A C 0.964 178.536 177.584 -0.020 0.000 1.495 355 A CA 0.744 52.856 52.037 0.125 0.000 0.787 355 A CB -2.263 16.897 19.000 0.266 0.000 1.017 355 A HN 0.559 nan 8.150 nan 0.000 0.516 356 S N -0.353 115.343 115.700 -0.007 0.000 2.546 356 S HA 0.360 4.821 4.470 -0.015 0.000 0.290 356 S C -0.459 174.136 174.600 -0.008 0.000 1.290 356 S CA -0.419 57.785 58.200 0.006 0.000 1.069 356 S CB 0.526 63.738 63.200 0.020 0.000 0.846 356 S HN 0.350 nan 8.310 nan 0.000 0.495 357 P HA -0.055 nan 4.420 nan 0.000 0.221 357 P C 0.613 177.924 177.300 0.019 0.000 1.145 357 P CA 0.969 64.098 63.100 0.047 0.000 0.795 357 P CB -0.119 31.653 31.700 0.121 0.000 0.775 358 I N -6.324 114.261 120.570 0.025 0.000 4.009 358 I HA 0.298 4.459 4.170 -0.015 0.000 0.331 358 I C 0.427 176.547 176.117 0.005 0.000 1.462 358 I CA -0.561 60.754 61.300 0.024 0.000 1.117 358 I CB -0.241 37.779 38.000 0.034 0.000 1.091 358 I HN -0.315 nan 8.210 nan 0.000 0.410 359 S N 1.829 117.526 115.700 -0.004 0.000 2.626 359 S HA -0.072 4.388 4.470 -0.015 0.000 0.303 359 S C 0.990 175.600 174.600 0.018 0.000 1.256 359 S CA 0.275 58.484 58.200 0.015 0.000 1.069 359 S CB 0.026 63.239 63.200 0.021 0.000 0.807 359 S HN 0.453 nan 8.310 nan 0.000 0.500 360 D N 4.233 124.667 120.400 0.056 0.000 2.355 360 D HA 0.044 4.675 4.640 -0.015 0.000 0.218 360 D C 1.396 177.694 176.300 -0.002 0.000 1.004 360 D CA 0.623 54.658 54.000 0.057 0.000 0.880 360 D CB 0.231 41.116 40.800 0.142 0.000 0.911 360 D HN 0.532 nan 8.370 nan 0.000 0.528 361 L N 0.131 121.345 121.223 -0.015 0.000 2.362 361 L HA 0.054 4.385 4.340 -0.015 0.000 0.204 361 L C 2.014 178.672 176.870 -0.354 0.000 1.060 361 L CA 0.070 54.747 54.840 -0.271 0.000 0.827 361 L CB -0.173 41.791 42.059 -0.159 0.000 1.027 361 L HN -0.178 nan 8.230 nan 0.000 0.474 362 N N 0.854 119.554 118.700 0.001 0.000 2.094 362 N HA -0.157 4.574 4.740 -0.015 0.000 0.191 362 N C -0.853 174.694 175.510 0.062 0.000 1.023 362 N CA 1.586 54.732 53.050 0.160 0.000 0.857 362 N CB -1.415 37.114 38.487 0.069 0.000 1.013 362 N HN 0.217 nan 8.380 nan 0.000 0.426 363 P HA -0.079 nan 4.420 nan 0.000 0.216 363 P C 1.784 179.067 177.300 -0.027 0.000 1.150 363 P CA 0.714 63.793 63.100 -0.035 0.000 0.837 363 P CB 0.112 31.764 31.700 -0.080 0.000 0.786 364 V N -1.332 118.516 119.914 -0.109 0.000 2.270 364 V HA -0.218 3.892 4.120 -0.015 0.000 0.245 364 V C 2.117 178.212 176.094 0.003 0.000 1.043 364 V CA 1.777 64.047 62.300 -0.050 0.000 1.014 364 V CB -1.364 30.289 31.823 -0.283 0.000 0.645 364 V HN 0.043 nan 8.190 nan 0.000 0.447 365 F N -1.058 118.940 119.950 0.080 0.000 2.216 365 F HA -0.214 4.304 4.527 -0.015 0.000 0.300 365 F C 2.446 178.293 175.800 0.079 0.000 1.085 365 F CA 1.649 59.678 58.000 0.050 0.000 1.326 365 F CB -0.294 38.735 39.000 0.048 0.000 1.027 365 F HN 0.106 nan 8.300 nan 0.000 0.497 366 M N 0.229 120.000 119.600 0.285 0.000 2.098 366 M HA -0.122 4.349 4.480 -0.015 0.000 0.262 366 M C 2.446 178.856 176.300 0.183 0.000 1.072 366 M CA 1.804 57.249 55.300 0.242 0.000 1.133 366 M CB -0.211 32.545 32.600 0.259 0.000 1.344 366 M HN 0.132 nan 8.290 nan 0.000 0.414 367 A N -0.234 122.686 122.820 0.166 0.000 2.015 367 A HA -0.123 4.188 4.320 -0.015 0.000 0.219 367 A C 2.044 179.769 177.584 0.234 0.000 1.163 367 A CA 1.877 54.003 52.037 0.149 0.000 0.646 367 A CB -0.787 18.232 19.000 0.032 0.000 0.806 367 A HN 0.699 nan 8.150 nan 0.000 0.448 368 S N -1.605 114.250 115.700 0.259 0.000 2.548 368 S HA 0.369 4.829 4.470 -0.015 0.000 0.215 368 S C 1.273 175.920 174.600 0.078 0.000 0.976 368 S CA 0.757 59.046 58.200 0.149 0.000 0.908 368 S CB -0.556 62.621 63.200 -0.039 0.000 0.781 368 S HN 1.841 nan 8.310 nan 0.000 0.519 369 G N 1.901 110.759 108.800 0.096 0.000 2.371 369 G HA2 -0.234 3.717 3.960 -0.015 0.000 0.299 369 G HA3 -0.234 3.717 3.960 -0.015 0.000 0.299 369 G C -0.021 174.887 174.900 0.014 0.000 1.014 369 G CA 0.332 45.462 45.100 0.051 0.000 1.097 369 G HN 0.523 nan 8.290 nan 0.000 0.512 370 T N 1.358 115.935 114.554 0.038 0.000 2.853 370 T HA 0.261 4.601 4.350 -0.015 0.000 0.298 370 T C 1.004 175.639 174.700 -0.109 0.000 0.978 370 T CA 0.250 62.340 62.100 -0.016 0.000 1.152 370 T CB 0.671 69.560 68.868 0.035 0.000 0.914 370 T HN 0.432 nan 8.240 nan 0.000 0.539 371 K N 3.603 123.934 120.400 -0.114 0.000 2.322 371 K HA 0.317 4.628 4.320 -0.015 0.000 0.283 371 K C -0.404 176.082 176.600 -0.190 0.000 1.042 371 K CA -0.242 55.962 56.287 -0.138 0.000 0.958 371 K CB 0.677 33.117 32.500 -0.100 0.000 0.984 371 K HN 0.473 nan 8.250 nan 0.000 0.473 372 L N 2.603 123.688 121.223 -0.229 0.000 2.305 372 L HA 0.277 4.607 4.340 -0.015 0.000 0.284 372 L C -0.136 176.629 176.870 -0.175 0.000 1.013 372 L CA -0.696 53.991 54.840 -0.254 0.000 0.819 372 L CB 1.773 43.590 42.059 -0.404 0.000 1.227 372 L HN 0.540 nan 8.230 nan 0.000 0.417 373 T N 4.644 119.117 114.554 -0.135 0.000 2.743 373 T HA 0.595 4.936 4.350 -0.015 0.000 0.292 373 T C -0.084 174.571 174.700 -0.075 0.000 0.972 373 T CA -0.119 61.925 62.100 -0.094 0.000 0.967 373 T CB 0.596 69.416 68.868 -0.080 0.000 0.926 373 T HN 0.268 nan 8.240 nan 0.000 0.459 374 I N 3.341 123.876 120.570 -0.058 0.000 2.433 374 I HA 0.584 4.745 4.170 -0.015 0.000 0.292 374 I C -0.539 175.560 176.117 -0.029 0.000 1.001 374 I CA -0.977 60.303 61.300 -0.034 0.000 1.119 374 I CB 1.981 39.974 38.000 -0.012 0.000 1.289 374 I HN 0.265 nan 8.210 nan 0.000 0.438 375 V N 4.371 124.270 119.914 -0.026 0.000 2.876 375 V HA 0.676 4.787 4.120 -0.015 0.000 0.312 375 V C -0.307 175.773 176.094 -0.023 0.000 1.085 375 V CA -0.420 61.865 62.300 -0.025 0.000 0.945 375 V CB 2.307 34.114 31.823 -0.026 0.000 1.017 375 V HN 0.867 nan 8.190 nan 0.000 0.428 376 S N 3.419 119.106 115.700 -0.022 0.000 2.661 376 S HA 0.589 5.050 4.470 -0.015 0.000 0.285 376 S C -0.427 174.160 174.600 -0.022 0.000 1.138 376 S CA -0.920 57.267 58.200 -0.023 0.000 0.855 376 S CB 1.814 65.000 63.200 -0.022 0.000 1.136 376 S HN 0.727 nan 8.310 nan 0.000 0.484 377 R N 0.650 121.137 120.500 -0.023 0.000 2.586 377 R HA 0.362 4.693 4.340 -0.015 0.000 0.346 377 R C 1.291 177.579 176.300 -0.020 0.000 1.044 377 R CA 1.543 57.631 56.100 -0.021 0.000 1.004 377 R CB -1.199 29.087 30.300 -0.023 0.000 0.968 377 R HN 1.246 nan 8.270 nan 0.000 0.438 378 G N 2.161 110.950 108.800 -0.018 0.000 3.047 378 G HA2 -0.314 3.636 3.960 -0.015 0.000 0.203 378 G HA3 -0.314 3.636 3.960 -0.015 0.000 0.203 378 G C 0.176 175.066 174.900 -0.017 0.000 1.444 378 G CA -0.028 45.062 45.100 -0.017 0.000 1.020 378 G HN 0.739 nan 8.290 nan 0.000 0.563 379 T N -0.810 113.734 114.554 -0.018 0.000 2.860 379 T HA 0.573 4.914 4.350 -0.015 0.000 0.299 379 T C 0.068 174.756 174.700 -0.020 0.000 1.045 379 T CA 0.851 62.940 62.100 -0.018 0.000 1.071 379 T CB 1.851 70.709 68.868 -0.018 0.000 0.985 379 T HN 1.001 nan 8.240 nan 0.000 0.537 380 R N 1.691 122.179 120.500 -0.021 0.000 2.518 380 R HA 0.382 4.712 4.340 -0.015 0.000 0.287 380 R C -0.750 175.535 176.300 -0.026 0.000 1.135 380 R CA -0.805 55.281 56.100 -0.024 0.000 0.967 380 R CB 1.066 31.351 30.300 -0.025 0.000 1.212 380 R HN 1.003 nan 8.270 nan 0.000 0.422 381 R N 1.832 122.315 120.500 -0.028 0.000 2.807 381 R HA 0.573 4.904 4.340 -0.015 0.000 0.276 381 R C -1.388 174.885 176.300 -0.045 0.000 0.979 381 R CA -0.777 55.304 56.100 -0.032 0.000 0.928 381 R CB 2.295 32.579 30.300 -0.026 0.000 1.191 381 R HN 0.328 nan 8.270 nan 0.000 0.471 382 T N 2.030 116.553 114.554 -0.051 0.000 2.807 382 T HA 0.458 4.798 4.350 -0.015 0.000 0.279 382 T C -0.669 173.985 174.700 -0.076 0.000 0.993 382 T CA -0.638 61.420 62.100 -0.070 0.000 0.970 382 T CB 1.425 70.255 68.868 -0.065 0.000 0.950 382 T HN 0.555 nan 8.240 nan 0.000 0.441 383 V N 1.586 121.435 119.914 -0.110 0.000 2.733 383 V HA 0.744 4.855 4.120 -0.015 0.000 0.306 383 V C -2.996 173.005 176.094 -0.154 0.000 1.084 383 V CA -2.986 59.247 62.300 -0.112 0.000 0.905 383 V CB 2.042 33.807 31.823 -0.097 0.000 1.010 383 V HN 0.570 nan 8.190 nan 0.000 0.424 384 P HA 0.152 nan 4.420 nan 0.000 0.268 384 P C -0.173 177.041 177.300 -0.144 0.000 1.204 384 P CA -0.142 62.893 63.100 -0.109 0.000 0.768 384 P CB 0.737 32.406 31.700 -0.052 0.000 0.842 385 M N 3.912 123.406 119.600 -0.177 0.000 2.246 385 M HA 0.066 4.537 4.480 -0.015 0.000 0.350 385 M C -0.213 176.090 176.300 0.005 0.000 1.406 385 M CA 0.761 55.944 55.300 -0.195 0.000 1.089 385 M CB -0.015 32.476 32.600 -0.181 0.000 1.782 385 M HN 0.416 nan 8.290 nan 0.000 0.457 386 D N 2.916 123.344 120.400 0.046 0.000 2.744 386 D HA 0.155 4.786 4.640 -0.015 0.000 0.304 386 D C 0.843 177.246 176.300 0.171 0.000 1.179 386 D CA -0.362 53.711 54.000 0.123 0.000 1.024 386 D CB 0.001 40.834 40.800 0.055 0.000 1.453 386 D HN 0.729 nan 8.370 nan 0.000 0.529 387 H N -1.068 118.118 119.070 0.193 0.000 2.422 387 H HA -0.138 4.409 4.556 -0.016 0.000 0.298 387 H C 1.251 176.704 175.328 0.209 0.000 1.098 387 H CA 2.206 58.387 56.048 0.221 0.000 1.315 387 H CB -1.143 28.715 29.762 0.159 0.000 1.382 387 H HN 0.513 nan 8.280 nan 0.000 0.523 388 T N -2.294 112.029 114.554 -0.384 0.000 3.051 388 T HA -0.130 4.211 4.350 -0.015 0.000 0.269 388 T C 1.742 176.415 174.700 -0.045 0.000 1.127 388 T CA 0.461 62.453 62.100 -0.181 0.000 1.107 388 T CB -0.881 67.845 68.868 -0.237 0.000 0.898 388 T HN 0.259 nan 8.240 nan 0.000 0.517 389 F N 1.516 121.356 119.950 -0.184 0.000 2.407 389 F HA 0.335 4.853 4.527 -0.016 0.000 0.299 389 F C -0.121 175.357 175.800 -0.537 0.000 1.097 389 F CA -0.777 57.002 58.000 -0.368 0.000 1.422 389 F CB -0.062 38.646 39.000 -0.487 0.000 1.067 389 F HN 0.132 nan 8.300 nan 0.000 0.539 390 F N 1.039 120.976 119.950 -0.021 0.000 2.359 390 F HA 0.350 4.868 4.527 -0.014 0.000 0.370 390 F C -1.875 173.913 175.800 -0.019 0.000 1.077 390 F CA -2.031 55.930 58.000 -0.065 0.000 1.136 390 F CB 0.645 39.675 39.000 0.051 0.000 1.387 390 F HN -0.200 nan 8.300 nan 0.000 0.468 391 P HA 0.008 nan 4.420 nan 0.000 0.219 391 P C 0.092 177.442 177.300 0.084 0.000 1.154 391 P CA 0.765 63.893 63.100 0.047 0.000 0.826 391 P CB 0.476 32.164 31.700 -0.020 0.000 0.795 392 S N -3.054 112.701 115.700 0.091 0.000 2.656 392 S HA 0.354 4.815 4.470 -0.015 0.000 0.273 392 S C -1.205 173.489 174.600 0.156 0.000 1.168 392 S CA -0.911 57.359 58.200 0.117 0.000 0.817 392 S CB 0.075 63.328 63.200 0.088 0.000 1.146 392 S HN -0.056 nan 8.310 nan 0.000 0.475 393 Y N 2.788 123.118 120.300 0.049 0.000 2.881 393 Y HA 0.183 4.722 4.550 -0.017 0.000 0.335 393 Y C 1.536 177.468 175.900 0.052 0.000 1.263 393 Y CA 1.080 59.209 58.100 0.048 0.000 1.572 393 Y CB 0.083 38.565 38.460 0.037 0.000 1.237 393 Y HN 0.863 nan 8.280 nan 0.000 0.568 394 R N 1.526 121.803 120.500 -0.373 0.000 3.997 394 R HA -0.286 4.045 4.340 -0.015 0.000 0.431 394 R C -0.111 176.114 176.300 -0.126 0.000 1.066 394 R CA 1.456 57.343 56.100 -0.355 0.000 1.382 394 R CB -1.424 28.519 30.300 -0.596 0.000 1.978 394 R HN 0.718 nan 8.270 nan 0.000 0.550 395 K N 1.585 121.951 120.400 -0.057 0.000 2.174 395 K HA 0.245 4.556 4.320 -0.015 0.000 0.275 395 K C 0.531 177.079 176.600 -0.087 0.000 1.015 395 K CA 0.326 56.576 56.287 -0.061 0.000 0.933 395 K CB 0.970 33.444 32.500 -0.044 0.000 1.025 395 K HN 0.200 nan 8.250 nan 0.000 0.463 396 T N -0.263 114.152 114.554 -0.231 0.000 2.927 396 T HA 0.330 4.670 4.350 -0.015 0.000 0.286 396 T C -0.077 174.265 174.700 -0.597 0.000 1.040 396 T CA -0.927 60.810 62.100 -0.604 0.000 1.010 396 T CB 0.870 69.325 68.868 -0.689 0.000 1.177 396 T HN 0.403 nan 8.240 nan 0.000 0.546 397 L N 1.227 121.891 121.223 -0.931 0.000 2.796 397 L HA 0.464 4.795 4.340 -0.015 0.000 0.235 397 L C -0.961 175.761 176.870 -0.245 0.000 1.344 397 L CA -0.361 54.207 54.840 -0.452 0.000 1.245 397 L CB -0.947 40.917 42.059 -0.325 0.000 1.556 397 L HN 0.487 nan 8.230 nan 0.000 0.423 398 L N 0.475 121.574 121.223 -0.207 0.000 2.325 398 L HA 0.595 4.926 4.340 -0.015 0.000 0.278 398 L C 1.000 177.828 176.870 -0.070 0.000 1.023 398 L CA -0.673 54.119 54.840 -0.080 0.000 0.811 398 L CB 1.480 43.504 42.059 -0.058 0.000 1.249 398 L HN 0.372 nan 8.230 nan 0.000 0.431 399 G N 1.469 110.244 108.800 -0.042 0.000 2.599 399 G HA2 0.310 4.261 3.960 -0.015 0.000 0.264 399 G HA3 0.310 4.261 3.960 -0.015 0.000 0.264 399 G C -1.977 172.901 174.900 -0.037 0.000 1.200 399 G CA -0.876 44.202 45.100 -0.037 0.000 0.896 399 G HN 0.488 nan 8.290 nan 0.000 0.536 400 P HA 0.085 nan 4.420 nan 0.000 0.233 400 P C 0.889 178.171 177.300 -0.029 0.000 1.167 400 P CA 0.857 63.939 63.100 -0.030 0.000 0.770 400 P CB 0.468 32.155 31.700 -0.022 0.000 0.837 401 E N -0.829 119.354 120.200 -0.028 0.000 2.476 401 E HA 0.058 4.399 4.350 -0.015 0.000 0.199 401 E C 0.271 176.854 176.600 -0.029 0.000 1.021 401 E CA 0.029 56.412 56.400 -0.028 0.000 0.907 401 E CB 0.143 29.826 29.700 -0.028 0.000 0.974 401 E HN 0.403 nan 8.360 nan 0.000 0.489 402 E N 0.777 120.960 120.200 -0.029 0.000 2.319 402 E HA 0.364 4.705 4.350 -0.015 0.000 0.268 402 E C -0.343 176.240 176.600 -0.028 0.000 1.050 402 E CA -0.539 55.846 56.400 -0.025 0.000 0.878 402 E CB 1.453 31.142 29.700 -0.018 0.000 1.066 402 E HN 0.036 nan 8.360 nan 0.000 0.406 403 I N -1.171 119.384 120.570 -0.026 0.000 2.785 403 I HA 0.348 4.509 4.170 -0.015 0.000 0.302 403 I C -1.014 175.091 176.117 -0.019 0.000 1.069 403 I CA -1.314 59.970 61.300 -0.028 0.000 1.045 403 I CB 1.066 39.044 38.000 -0.038 0.000 1.236 403 I HN 0.298 nan 8.210 nan 0.000 0.429 404 L N 4.588 125.802 121.223 -0.014 0.000 2.325 404 L HA 0.327 4.658 4.340 -0.015 0.000 0.284 404 L C 0.454 177.304 176.870 -0.032 0.000 1.089 404 L CA 0.074 54.903 54.840 -0.018 0.000 0.836 404 L CB 0.802 42.858 42.059 -0.004 0.000 1.184 404 L HN 0.875 nan 8.230 nan 0.000 0.444 405 L N 4.033 125.232 121.223 -0.040 0.000 2.102 405 L HA 0.266 4.596 4.340 -0.015 0.000 0.202 405 L C 0.800 177.643 176.870 -0.045 0.000 1.076 405 L CA 1.557 56.373 54.840 -0.039 0.000 0.761 405 L CB -0.112 41.924 42.059 -0.039 0.000 0.921 405 L HN 0.884 nan 8.230 nan 0.000 0.444 406 S N -2.113 113.548 115.700 -0.065 0.000 2.643 406 S HA 0.658 5.119 4.470 -0.015 0.000 0.270 406 S C -1.028 173.507 174.600 -0.108 0.000 1.166 406 S CA -0.814 57.344 58.200 -0.070 0.000 0.815 406 S CB 1.448 64.608 63.200 -0.067 0.000 1.139 406 S HN -0.055 nan 8.310 nan 0.000 0.472 407 I N 0.869 121.377 120.570 -0.103 0.000 2.534 407 I HA 0.440 4.600 4.170 -0.015 0.000 0.286 407 I C -0.686 175.373 176.117 -0.096 0.000 1.094 407 I CA -0.086 61.114 61.300 -0.167 0.000 1.055 407 I CB 2.034 39.865 38.000 -0.282 0.000 1.225 407 I HN 0.857 nan 8.210 nan 0.000 0.435 408 E N 7.032 127.161 120.200 -0.118 0.000 2.055 408 E HA 0.480 4.820 4.350 -0.015 0.000 0.274 408 E C -0.871 175.703 176.600 -0.043 0.000 0.949 408 E CA -0.541 55.808 56.400 -0.085 0.000 0.775 408 E CB 0.822 30.461 29.700 -0.101 0.000 1.097 408 E HN 0.514 nan 8.360 nan 0.000 0.404 409 I N 7.353 127.957 120.570 0.056 0.000 2.471 409 I HA 0.178 4.339 4.170 -0.015 0.000 0.286 409 I C -1.891 174.281 176.117 0.091 0.000 1.079 409 I CA -1.926 59.463 61.300 0.147 0.000 1.398 409 I CB 0.667 38.865 38.000 0.329 0.000 1.403 409 I HN 0.391 nan 8.210 nan 0.000 0.530 410 P HA 0.100 nan 4.420 nan 0.000 0.278 410 P C -1.114 175.976 177.300 -0.351 0.000 1.238 410 P CA -0.210 62.801 63.100 -0.148 0.000 0.794 410 P CB 0.415 32.052 31.700 -0.105 0.000 0.955 411 Y N 0.122 120.293 120.300 -0.214 0.000 2.511 411 Y HA 0.043 4.584 4.550 -0.015 0.000 0.332 411 Y C 1.812 177.523 175.900 -0.315 0.000 1.177 411 Y CA 0.123 58.015 58.100 -0.347 0.000 1.422 411 Y CB 0.517 38.894 38.460 -0.140 0.000 1.271 411 Y HN 0.293 nan 8.280 nan 0.000 0.550 412 S N 4.295 119.883 115.700 -0.187 0.000 2.516 412 S HA 0.199 4.659 4.470 -0.015 0.000 0.282 412 S C 0.185 174.704 174.600 -0.136 0.000 1.286 412 S CA -0.632 57.459 58.200 -0.182 0.000 1.066 412 S CB 0.093 63.170 63.200 -0.205 0.000 0.884 412 S HN 0.585 nan 8.310 nan 0.000 0.491 413 R N 2.245 122.658 120.500 -0.145 0.000 2.580 413 R HA 0.280 4.611 4.340 -0.015 0.000 0.267 413 R C 0.202 176.390 176.300 -0.188 0.000 1.125 413 R CA -0.807 55.210 56.100 -0.138 0.000 1.188 413 R CB 0.282 30.515 30.300 -0.112 0.000 1.155 413 R HN 0.597 nan 8.270 nan 0.000 0.586 414 E N 1.836 121.947 120.200 -0.148 0.000 2.413 414 E HA -0.088 4.253 4.350 -0.015 0.000 0.263 414 E C -0.308 176.168 176.600 -0.207 0.000 1.015 414 E CA 0.693 57.001 56.400 -0.153 0.000 0.916 414 E CB 0.238 29.886 29.700 -0.087 0.000 0.947 414 E HN 0.526 nan 8.360 nan 0.000 0.440 415 D N 1.443 121.676 120.400 -0.279 0.000 3.041 415 D HA -0.205 4.426 4.640 -0.015 0.000 0.220 415 D C -0.102 175.861 176.300 -0.562 0.000 1.157 415 D CA 1.021 54.862 54.000 -0.266 0.000 0.876 415 D CB -0.703 40.088 40.800 -0.015 0.000 1.107 415 D HN 0.529 nan 8.370 nan 0.000 0.422 416 E N -0.229 119.444 120.200 -0.877 0.000 2.191 416 E HA 0.538 4.879 4.350 -0.015 0.000 0.263 416 E C -0.961 175.096 176.600 -0.904 0.000 0.881 416 E CA -0.497 55.493 56.400 -0.683 0.000 0.757 416 E CB 1.101 30.597 29.700 -0.340 0.000 1.147 416 E HN -0.081 nan 8.360 nan 0.000 0.414 417 F N 3.383 123.289 119.950 -0.073 0.000 2.577 417 F HA 0.614 5.131 4.527 -0.016 0.000 0.318 417 F C -0.680 175.240 175.800 0.200 0.000 1.065 417 F CA -0.972 57.035 58.000 0.013 0.000 0.929 417 F CB 1.666 40.606 39.000 -0.099 0.000 1.237 417 F HN 0.388 nan 8.300 nan 0.000 0.468 418 F N 0.353 120.465 119.950 0.270 0.000 2.619 418 F HA 0.713 5.231 4.527 -0.016 0.000 0.308 418 F C -0.728 175.136 175.800 0.106 0.000 1.097 418 F CA -0.250 57.842 58.000 0.154 0.000 0.953 418 F CB 2.054 41.044 39.000 -0.017 0.000 1.287 418 F HN 0.419 nan 8.300 nan 0.000 0.446 419 S N 1.906 117.360 115.700 -0.411 0.000 2.618 419 S HA 0.933 5.393 4.470 -0.015 0.000 0.277 419 S C -1.661 172.497 174.600 -0.735 0.000 1.138 419 S CA -0.464 57.496 58.200 -0.400 0.000 0.844 419 S CB 1.941 65.025 63.200 -0.193 0.000 1.127 419 S HN 0.938 nan 8.310 nan 0.000 0.474 420 A N 1.825 124.145 122.820 -0.834 0.000 2.437 420 A HA 0.817 5.128 4.320 -0.015 0.000 0.293 420 A C -1.653 175.339 177.584 -0.986 0.000 1.038 420 A CA -0.441 51.179 52.037 -0.694 0.000 0.708 420 A CB 0.506 19.338 19.000 -0.281 0.000 1.251 420 A HN 0.567 nan 8.150 nan 0.000 0.409 421 F N 1.404 121.046 119.950 -0.514 0.000 2.577 421 F HA 0.733 5.249 4.527 -0.017 0.000 0.318 421 F C 0.379 175.743 175.800 -0.726 0.000 1.065 421 F CA -0.532 56.991 58.000 -0.795 0.000 0.929 421 F CB 2.698 40.769 39.000 -1.548 0.000 1.237 421 F HN 0.639 nan 8.300 nan 0.000 0.468 422 K N 0.966 121.210 120.400 -0.261 0.000 2.527 422 K HA 0.360 4.671 4.320 -0.015 0.000 0.260 422 K C -1.415 175.398 176.600 0.356 0.000 0.937 422 K CA -1.096 55.219 56.287 0.047 0.000 0.826 422 K CB 2.213 34.751 32.500 0.063 0.000 1.359 422 K HN 0.688 nan 8.250 nan 0.000 0.434 423 Q N 1.246 121.320 119.800 0.456 0.000 2.286 423 Q HA 0.069 4.400 4.340 -0.015 0.000 0.290 423 Q C -0.656 175.536 176.000 0.320 0.000 1.049 423 Q CA 0.139 56.176 55.803 0.391 0.000 0.923 423 Q CB 0.630 29.530 28.738 0.270 0.000 1.183 423 Q HN 0.690 nan 8.270 nan 0.000 0.383 424 A N 4.290 127.313 122.820 0.339 0.000 2.807 424 A HA 0.488 4.799 4.320 -0.015 0.000 0.307 424 A C -0.536 177.203 177.584 0.259 0.000 1.532 424 A CA 0.571 52.803 52.037 0.325 0.000 1.215 424 A CB -0.593 18.622 19.000 0.359 0.000 1.127 424 A HN 0.955 nan 8.150 nan 0.000 0.543 425 S N 0.852 116.677 115.700 0.208 0.000 2.438 425 S HA 0.343 4.804 4.470 -0.015 0.000 0.287 425 S C -0.885 173.790 174.600 0.125 0.000 0.789 425 S CA -0.377 57.908 58.200 0.141 0.000 1.342 425 S CB -0.070 63.207 63.200 0.129 0.000 1.659 425 S HN 1.947 nan 8.310 nan 0.000 0.428 426 R N 0.576 121.127 120.500 0.084 0.000 3.329 426 R HA 0.525 4.855 4.340 -0.015 0.000 0.251 426 R C -0.672 175.649 176.300 0.036 0.000 1.023 426 R CA -0.373 55.765 56.100 0.063 0.000 1.009 426 R CB 0.905 31.227 30.300 0.037 0.000 1.250 426 R HN 0.909 nan 8.270 nan 0.000 0.518 427 R N 1.524 122.044 120.500 0.033 0.000 2.637 427 R HA 0.223 4.554 4.340 -0.015 0.000 0.262 427 R C -0.835 175.471 176.300 0.010 0.000 0.959 427 R CA 0.306 56.417 56.100 0.019 0.000 1.061 427 R CB 0.930 31.245 30.300 0.025 0.000 1.610 427 R HN 0.699 nan 8.270 nan 0.000 0.548 428 E N 0.424 120.632 120.200 0.014 0.000 2.312 428 E HA 0.167 4.508 4.350 -0.015 0.000 0.267 428 E C -0.599 176.004 176.600 0.005 0.000 0.894 428 E CA -0.707 55.697 56.400 0.007 0.000 0.773 428 E CB 1.865 31.571 29.700 0.009 0.000 1.241 428 E HN -0.108 nan 8.360 nan 0.000 0.432 429 D N 1.430 121.830 120.400 0.000 0.000 2.127 429 D HA -0.189 4.442 4.640 -0.015 0.000 0.190 429 D C 0.769 177.078 176.300 0.015 0.000 1.000 429 D CA 1.875 55.873 54.000 -0.003 0.000 0.839 429 D CB 0.074 40.874 40.800 0.001 0.000 0.955 429 D HN 0.529 nan 8.370 nan 0.000 0.446 430 D N -0.848 119.579 120.400 0.046 0.000 2.760 430 D HA 0.119 4.750 4.640 -0.015 0.000 0.314 430 D C 0.126 176.473 176.300 0.078 0.000 1.464 430 D CA -0.361 53.681 54.000 0.070 0.000 0.797 430 D CB -0.853 40.014 40.800 0.112 0.000 1.149 430 D HN 0.391 nan 8.370 nan 0.000 0.455 431 I N -4.930 115.668 120.570 0.045 0.000 2.969 431 I HA 0.803 4.964 4.170 -0.015 0.000 0.307 431 I C 0.272 176.410 176.117 0.034 0.000 1.149 431 I CA -1.126 60.194 61.300 0.033 0.000 1.008 431 I CB 2.393 40.392 38.000 -0.001 0.000 1.232 431 I HN -0.079 nan 8.210 nan 0.000 0.435 432 A N 1.996 124.837 122.820 0.034 0.000 2.925 432 A HA -0.187 4.124 4.320 -0.015 0.000 0.265 432 A C 0.150 177.774 177.584 0.067 0.000 1.419 432 A CA 0.960 53.022 52.037 0.042 0.000 0.807 432 A CB -1.674 17.349 19.000 0.038 0.000 1.043 432 A HN 0.763 nan 8.150 nan 0.000 0.600 433 K N 0.882 121.325 120.400 0.072 0.000 2.449 433 K HA 0.515 4.826 4.320 -0.015 0.000 0.257 433 K C -0.234 176.434 176.600 0.114 0.000 0.989 433 K CA -0.400 55.947 56.287 0.099 0.000 0.916 433 K CB 1.219 33.773 32.500 0.089 0.000 1.136 433 K HN 0.300 nan 8.250 nan 0.000 0.439 434 V N 3.257 123.244 119.914 0.121 0.000 2.572 434 V HA 0.155 4.265 4.120 -0.015 0.000 0.291 434 V C 0.580 176.864 176.094 0.318 0.000 1.039 434 V CA 0.073 62.490 62.300 0.194 0.000 1.055 434 V CB 1.064 32.959 31.823 0.119 0.000 0.969 434 V HN 0.804 nan 8.190 nan 0.000 0.482 435 T N 4.426 119.150 114.554 0.282 0.000 2.982 435 T HA 0.611 4.952 4.350 -0.015 0.000 0.321 435 T C -0.877 173.874 174.700 0.084 0.000 1.229 435 T CA -0.325 61.873 62.100 0.164 0.000 1.044 435 T CB 1.014 69.930 68.868 0.079 0.000 1.184 435 T HN 1.166 nan 8.240 nan 0.000 0.477 436 C N 1.741 120.986 119.300 -0.092 0.000 3.086 436 C HA 1.038 5.489 4.460 -0.015 0.000 0.311 436 C C 0.242 175.021 174.990 -0.351 0.000 1.260 436 C CA -0.557 58.290 59.018 -0.284 0.000 1.426 436 C CB 0.908 28.373 27.740 -0.457 0.000 1.826 436 C HN 1.178 nan 8.230 nan 0.000 0.474 437 G N 1.889 110.454 108.800 -0.391 0.000 2.513 437 G HA2 0.749 4.700 3.960 -0.015 0.000 0.317 437 G HA3 0.749 4.700 3.960 -0.015 0.000 0.317 437 G C -1.228 173.240 174.900 -0.721 0.000 1.277 437 G CA -0.719 44.103 45.100 -0.464 0.000 0.955 437 G HN 0.874 nan 8.290 nan 0.000 0.484 438 M N 1.467 120.316 119.600 -1.252 0.000 2.386 438 M HA 0.533 5.003 4.480 -0.015 0.000 0.293 438 M C -0.537 174.920 176.300 -1.404 0.000 1.120 438 M CA -0.728 53.814 55.300 -1.264 0.000 0.909 438 M CB 3.486 35.102 32.600 -1.640 0.000 1.661 438 M HN 0.509 nan 8.290 nan 0.000 0.452 439 R N 1.948 122.100 120.500 -0.579 0.000 2.564 439 R HA 0.786 5.117 4.340 -0.015 0.000 0.284 439 R C -2.328 174.079 176.300 0.179 0.000 1.031 439 R CA -0.577 55.485 56.100 -0.063 0.000 0.904 439 R CB 2.504 32.864 30.300 0.099 0.000 1.199 439 R HN 0.641 nan 8.270 nan 0.000 0.443 440 V N 6.044 126.066 119.914 0.179 0.000 2.656 440 V HA 0.591 4.702 4.120 -0.015 0.000 0.307 440 V C -1.588 174.281 176.094 -0.375 0.000 1.051 440 V CA -0.860 61.346 62.300 -0.157 0.000 0.893 440 V CB 1.835 33.339 31.823 -0.531 0.000 0.999 440 V HN 0.727 nan 8.190 nan 0.000 0.426 441 L N 7.327 128.332 121.223 -0.364 0.000 2.325 441 L HA 0.676 5.007 4.340 -0.015 0.000 0.281 441 L C -1.005 175.656 176.870 -0.348 0.000 1.004 441 L CA 0.113 54.742 54.840 -0.352 0.000 0.823 441 L CB 1.256 43.216 42.059 -0.165 0.000 1.236 441 L HN 0.600 nan 8.230 nan 0.000 0.415 442 F N 2.519 122.421 119.950 -0.081 0.000 2.378 442 F HA 0.429 4.947 4.527 -0.015 0.000 0.325 442 F C 0.768 176.532 175.800 -0.061 0.000 1.097 442 F CA -0.802 57.160 58.000 -0.064 0.000 1.079 442 F CB 0.716 39.683 39.000 -0.055 0.000 1.240 442 F HN 0.399 nan 8.300 nan 0.000 0.519 443 Q N 2.555 122.453 119.800 0.164 0.000 2.349 443 Q HA 0.074 4.405 4.340 -0.015 0.000 0.287 443 Q C -2.247 173.793 176.000 0.067 0.000 1.044 443 Q CA -1.667 54.178 55.803 0.069 0.000 0.918 443 Q CB -0.061 28.692 28.738 0.024 0.000 1.242 443 Q HN 0.153 nan 8.270 nan 0.000 0.405 444 P HA -0.127 nan 4.420 nan 0.000 0.253 444 P C 0.678 177.992 177.300 0.023 0.000 1.159 444 P CA 1.402 64.516 63.100 0.024 0.000 0.779 444 P CB -0.145 31.562 31.700 0.011 0.000 0.745 445 G N 2.391 111.207 108.800 0.026 0.000 2.189 445 G HA2 -0.273 3.678 3.960 -0.015 0.000 0.267 445 G HA3 -0.273 3.678 3.960 -0.015 0.000 0.267 445 G C 0.402 175.298 174.900 -0.007 0.000 0.975 445 G CA 0.586 45.694 45.100 0.014 0.000 0.644 445 G HN 0.840 nan 8.290 nan 0.000 0.537 446 S N -1.359 114.330 115.700 -0.017 0.000 2.767 446 S HA 0.789 5.249 4.470 -0.015 0.000 0.300 446 S C 0.978 175.424 174.600 -0.256 0.000 1.123 446 S CA -0.266 57.895 58.200 -0.065 0.000 0.992 446 S CB 1.536 64.717 63.200 -0.032 0.000 1.138 446 S HN 0.191 nan 8.310 nan 0.000 0.550 447 M N 0.535 119.960 119.600 -0.292 0.000 2.475 447 M HA 0.266 4.737 4.480 -0.015 0.000 0.283 447 M C 0.406 176.474 176.300 -0.386 0.000 1.165 447 M CA 0.006 54.938 55.300 -0.613 0.000 0.976 447 M CB 0.255 32.733 32.600 -0.204 0.000 1.428 447 M HN 0.674 nan 8.290 nan 0.000 0.495 448 Q N 1.686 121.335 119.800 -0.252 0.000 2.278 448 Q HA 0.343 4.674 4.340 -0.015 0.000 0.257 448 Q C -0.881 175.235 176.000 0.193 0.000 0.928 448 Q CA -0.346 55.283 55.803 -0.290 0.000 0.932 448 Q CB 1.859 30.235 28.738 -0.604 0.000 1.221 448 Q HN 0.058 nan 8.270 nan 0.000 0.434 449 V N 5.044 125.111 119.914 0.255 0.000 2.572 449 V HA -0.008 4.102 4.120 -0.015 0.000 0.291 449 V C 1.018 177.178 176.094 0.109 0.000 1.039 449 V CA 0.644 63.106 62.300 0.271 0.000 1.055 449 V CB 1.236 33.241 31.823 0.302 0.000 0.969 449 V HN 0.858 nan 8.190 nan 0.000 0.482 450 K N 3.176 123.608 120.400 0.052 0.000 2.325 450 K HA 0.276 4.587 4.320 -0.015 0.000 0.203 450 K C 0.327 176.936 176.600 0.016 0.000 1.128 450 K CA 0.267 56.569 56.287 0.025 0.000 0.931 450 K CB 0.607 33.114 32.500 0.011 0.000 1.125 450 K HN 0.791 nan 8.250 nan 0.000 0.487 451 E N 0.595 120.786 120.200 -0.014 0.000 2.314 451 E HA 0.368 4.709 4.350 -0.015 0.000 0.272 451 E C -1.917 174.695 176.600 0.019 0.000 0.884 451 E CA -0.792 55.613 56.400 0.009 0.000 0.753 451 E CB 2.523 32.223 29.700 -0.001 0.000 1.213 451 E HN -0.020 nan 8.360 nan 0.000 0.432 452 L N 1.882 123.150 121.223 0.075 0.000 2.505 452 L HA 0.724 5.054 4.340 -0.015 0.000 0.266 452 L C -1.933 175.009 176.870 0.120 0.000 0.954 452 L CA -0.264 54.660 54.840 0.139 0.000 0.852 452 L CB 1.875 44.065 42.059 0.219 0.000 1.282 452 L HN 0.652 nan 8.230 nan 0.000 0.403 453 A N 5.905 128.787 122.820 0.103 0.000 2.375 453 A HA 0.837 5.148 4.320 -0.015 0.000 0.295 453 A C -1.762 175.814 177.584 -0.013 0.000 1.066 453 A CA -0.360 51.711 52.037 0.055 0.000 0.722 453 A CB 1.116 20.147 19.000 0.052 0.000 1.206 453 A HN 0.615 nan 8.150 nan 0.000 0.435 454 L N 2.310 123.534 121.223 0.002 0.000 2.377 454 L HA 0.439 4.770 4.340 -0.015 0.000 0.270 454 L C -0.963 175.844 176.870 -0.105 0.000 0.991 454 L CA -0.406 54.380 54.840 -0.089 0.000 0.851 454 L CB 1.523 43.627 42.059 0.074 0.000 1.218 454 L HN 0.688 nan 8.230 nan 0.000 0.420 455 C N 2.133 121.275 119.300 -0.264 0.000 2.382 455 C HA 0.703 5.153 4.460 -0.015 0.000 0.327 455 C C -0.450 174.362 174.990 -0.297 0.000 1.250 455 C CA -0.883 58.057 59.018 -0.131 0.000 1.707 455 C CB 0.809 28.531 27.740 -0.029 0.000 2.272 455 C HN 0.532 nan 8.230 nan 0.000 0.506 456 Y N 0.381 120.699 120.300 0.030 0.000 2.477 456 Y HA 0.626 5.166 4.550 -0.017 0.000 0.347 456 Y C 0.667 176.576 175.900 0.015 0.000 0.981 456 Y CA -0.176 57.945 58.100 0.034 0.000 1.033 456 Y CB 1.851 40.340 38.460 0.047 0.000 1.245 456 Y HN 0.861 nan 8.280 nan 0.000 0.455 457 G N -0.304 108.597 108.800 0.169 0.000 2.461 457 G HA2 0.469 4.420 3.960 -0.015 0.000 0.329 457 G HA3 0.469 4.420 3.960 -0.015 0.000 0.329 457 G C 0.570 175.546 174.900 0.127 0.000 1.170 457 G CA -0.474 44.684 45.100 0.097 0.000 0.935 457 G HN 1.286 nan 8.290 nan 0.000 0.492 458 G N -0.390 108.457 108.800 0.078 0.000 2.159 458 G HA2 -0.225 3.726 3.960 -0.015 0.000 0.256 458 G HA3 -0.225 3.726 3.960 -0.015 0.000 0.256 458 G C 0.895 175.816 174.900 0.035 0.000 0.977 458 G CA 0.830 45.969 45.100 0.065 0.000 0.652 458 G HN 0.512 nan 8.290 nan 0.000 0.531 459 M N -0.604 119.014 119.600 0.030 0.000 2.300 459 M HA 0.634 5.105 4.480 -0.015 0.000 0.313 459 M C 0.898 177.194 176.300 -0.007 0.000 0.988 459 M CA 0.889 56.181 55.300 -0.013 0.000 1.012 459 M CB 0.392 32.959 32.600 -0.054 0.000 1.586 459 M HN 1.051 nan 8.290 nan 0.000 0.562 460 A N 0.750 123.579 122.820 0.015 0.000 2.594 460 A HA 0.508 4.819 4.320 -0.015 0.000 0.307 460 A C -0.941 176.659 177.584 0.027 0.000 1.203 460 A CA -0.325 51.722 52.037 0.016 0.000 0.644 460 A CB 0.042 19.062 19.000 0.033 0.000 1.349 460 A HN 0.265 nan 8.150 nan 0.000 0.510 461 D N -0.176 120.246 120.400 0.037 0.000 2.325 461 D HA 0.293 4.923 4.640 -0.015 0.000 0.234 461 D C 0.402 176.813 176.300 0.185 0.000 1.122 461 D CA 0.240 54.290 54.000 0.082 0.000 0.850 461 D CB -0.137 40.672 40.800 0.016 0.000 0.921 461 D HN 0.678 nan 8.370 nan 0.000 0.513 462 R N -2.439 118.123 120.500 0.103 0.000 2.739 462 R HA 0.250 4.581 4.340 -0.015 0.000 0.266 462 R C -1.402 174.895 176.300 -0.005 0.000 1.044 462 R CA -0.852 55.277 56.100 0.048 0.000 0.885 462 R CB -0.227 30.138 30.300 0.108 0.000 1.260 462 R HN -0.147 nan 8.270 nan 0.000 0.477 463 T N 3.360 117.824 114.554 -0.151 0.000 2.765 463 T HA 0.133 4.474 4.350 -0.015 0.000 0.275 463 T C 0.673 175.406 174.700 0.055 0.000 1.007 463 T CA 0.593 62.624 62.100 -0.115 0.000 1.175 463 T CB -0.668 67.984 68.868 -0.361 0.000 0.993 463 T HN 0.415 nan 8.240 nan 0.000 0.510 464 I N -0.514 120.125 120.570 0.115 0.000 3.067 464 I HA 0.856 5.017 4.170 -0.015 0.000 0.312 464 I C -0.106 176.115 176.117 0.175 0.000 1.073 464 I CA -1.110 60.284 61.300 0.156 0.000 1.016 464 I CB 2.406 40.479 38.000 0.122 0.000 1.227 464 I HN 0.434 nan 8.210 nan 0.000 0.456 465 S N 1.526 117.318 115.700 0.153 0.000 2.513 465 S HA 0.740 5.200 4.470 -0.015 0.000 0.299 465 S C -0.048 174.600 174.600 0.080 0.000 1.087 465 S CA -0.518 57.758 58.200 0.126 0.000 1.012 465 S CB 1.662 64.934 63.200 0.121 0.000 1.044 465 S HN 0.919 nan 8.310 nan 0.000 0.485 466 A N 5.662 128.547 122.820 0.109 0.000 3.074 466 A HA 0.334 4.644 4.320 -0.015 0.000 0.251 466 A C 1.294 178.893 177.584 0.025 0.000 1.695 466 A CA -0.258 51.825 52.037 0.078 0.000 1.343 466 A CB -0.944 18.136 19.000 0.134 0.000 1.078 466 A HN 0.916 nan 8.150 nan 0.000 0.644 467 L N -0.263 120.949 121.223 -0.018 0.000 2.012 467 L HA -0.234 4.097 4.340 -0.015 0.000 0.210 467 L C 2.652 179.511 176.870 -0.020 0.000 1.073 467 L CA 2.135 56.950 54.840 -0.042 0.000 0.748 467 L CB -0.346 41.630 42.059 -0.138 0.000 0.891 467 L HN 0.720 nan 8.230 nan 0.000 0.431 468 K N -0.366 120.019 120.400 -0.024 0.000 2.032 468 K HA -0.186 4.125 4.320 -0.015 0.000 0.209 468 K C 1.980 178.576 176.600 -0.008 0.000 1.048 468 K CA 2.080 58.358 56.287 -0.015 0.000 0.927 468 K CB -0.095 32.393 32.500 -0.019 0.000 0.712 468 K HN 0.206 nan 8.250 nan 0.000 0.441 469 T N 0.202 114.748 114.554 -0.013 0.000 2.652 469 T HA -0.177 4.164 4.350 -0.015 0.000 0.267 469 T C 1.952 176.651 174.700 -0.001 0.000 1.039 469 T CA 2.192 64.278 62.100 -0.023 0.000 1.153 469 T CB -0.677 68.163 68.868 -0.046 0.000 0.863 469 T HN 0.626 nan 8.240 nan 0.000 0.428 470 T N -0.207 114.362 114.554 0.024 0.000 2.985 470 T HA -0.031 4.310 4.350 -0.015 0.000 0.266 470 T C 1.987 176.726 174.700 0.064 0.000 1.076 470 T CA 0.910 63.047 62.100 0.062 0.000 1.135 470 T CB -0.241 68.677 68.868 0.084 0.000 0.890 470 T HN 0.109 nan 8.240 nan 0.000 0.480 471 Q N 1.770 121.595 119.800 0.042 0.000 2.084 471 Q HA 0.011 4.342 4.340 -0.015 0.000 0.202 471 Q C 2.233 178.260 176.000 0.046 0.000 0.978 471 Q CA 1.512 57.340 55.803 0.042 0.000 0.844 471 Q CB -0.439 28.315 28.738 0.027 0.000 0.898 471 Q HN 0.581 nan 8.270 nan 0.000 0.426 472 K N -0.555 119.867 120.400 0.036 0.000 2.442 472 K HA -0.127 4.184 4.320 -0.015 0.000 0.198 472 K C 0.605 177.238 176.600 0.055 0.000 1.044 472 K CA 0.848 57.157 56.287 0.035 0.000 0.948 472 K CB 0.318 32.828 32.500 0.017 0.000 0.762 472 K HN 0.200 nan 8.250 nan 0.000 0.472 473 Q N 0.260 120.105 119.800 0.075 0.000 2.247 473 Q HA 0.190 4.521 4.340 -0.015 0.000 0.211 473 Q C 0.084 176.161 176.000 0.128 0.000 0.861 473 Q CA -0.065 55.804 55.803 0.111 0.000 0.949 473 Q CB 0.477 29.301 28.738 0.143 0.000 1.115 473 Q HN 0.270 nan 8.270 nan 0.000 0.507 474 L N 2.031 123.313 121.223 0.098 0.000 2.499 474 L HA -0.058 4.273 4.340 -0.015 0.000 0.273 474 L C 1.109 178.024 176.870 0.074 0.000 1.195 474 L CA 0.684 55.576 54.840 0.086 0.000 0.882 474 L CB 0.067 42.165 42.059 0.065 0.000 1.133 474 L HN 0.379 nan 8.230 nan 0.000 0.483 475 S N 0.540 116.274 115.700 0.055 0.000 3.257 475 S HA -0.236 4.225 4.470 -0.015 0.000 0.300 475 S C 0.216 174.808 174.600 -0.014 0.000 1.275 475 S CA 1.299 59.498 58.200 -0.001 0.000 1.023 475 S CB -1.353 61.855 63.200 0.013 0.000 1.180 475 S HN 0.714 nan 8.310 nan 0.000 0.660 476 K N 0.686 121.133 120.400 0.078 0.000 2.168 476 K HA 0.718 5.029 4.320 -0.015 0.000 0.258 476 K C 0.012 176.698 176.600 0.142 0.000 1.010 476 K CA -0.377 56.009 56.287 0.166 0.000 0.929 476 K CB 0.119 32.736 32.500 0.195 0.000 0.998 476 K HN 0.264 nan 8.250 nan 0.000 0.479 477 F N 1.239 121.306 119.950 0.195 0.000 2.385 477 F HA 0.183 4.701 4.527 -0.015 0.000 0.336 477 F C 0.375 176.356 175.800 0.302 0.000 1.100 477 F CA -0.370 57.762 58.000 0.221 0.000 1.116 477 F CB 0.741 39.819 39.000 0.132 0.000 1.166 477 F HN 0.399 nan 8.300 nan 0.000 0.511 478 W N 7.091 128.557 121.300 0.277 0.000 2.351 478 W HA 0.104 4.754 4.660 -0.016 0.000 0.421 478 W C -0.822 175.850 176.519 0.256 0.000 1.000 478 W CA -0.089 57.419 57.345 0.272 0.000 1.610 478 W CB -0.365 29.180 29.460 0.143 0.000 1.700 478 W HN 0.777 nan 8.180 nan 0.000 0.351 479 N N 0.243 119.082 118.700 0.233 0.000 3.316 479 N HA 0.092 4.823 4.740 -0.015 0.000 0.300 479 N C 0.573 176.197 175.510 0.191 0.000 1.567 479 N CA -0.502 52.691 53.050 0.238 0.000 0.821 479 N CB 0.330 38.923 38.487 0.176 0.000 1.748 479 N HN -0.014 nan 8.380 nan 0.000 0.603 480 E N 0.247 120.531 120.200 0.140 0.000 2.086 480 E HA -0.303 4.038 4.350 -0.015 0.000 0.200 480 E C 1.455 178.023 176.600 -0.053 0.000 1.012 480 E CA 2.274 58.688 56.400 0.024 0.000 0.812 480 E CB -0.093 29.631 29.700 0.040 0.000 0.743 480 E HN 0.598 nan 8.360 nan 0.000 0.453 481 K N 0.211 120.608 120.400 -0.005 0.000 2.057 481 K HA -0.132 4.178 4.320 -0.015 0.000 0.207 481 K C 2.244 178.824 176.600 -0.033 0.000 1.049 481 K CA 1.585 57.865 56.287 -0.012 0.000 0.931 481 K CB -0.624 31.890 32.500 0.023 0.000 0.714 481 K HN 0.326 nan 8.250 nan 0.000 0.440 482 L N 0.331 121.542 121.223 -0.020 0.000 2.083 482 L HA -0.092 4.239 4.340 -0.015 0.000 0.209 482 L C 2.135 178.932 176.870 -0.121 0.000 1.083 482 L CA 1.197 56.015 54.840 -0.037 0.000 0.752 482 L CB -0.427 41.633 42.059 0.002 0.000 0.899 482 L HN 0.354 nan 8.230 nan 0.000 0.433 483 L N -0.171 120.903 121.223 -0.248 0.000 1.989 483 L HA -0.257 4.073 4.340 -0.015 0.000 0.211 483 L C 2.584 179.363 176.870 -0.153 0.000 1.071 483 L CA 1.882 56.551 54.840 -0.284 0.000 0.749 483 L CB -0.982 40.686 42.059 -0.652 0.000 0.890 483 L HN 0.358 nan 8.230 nan 0.000 0.431 484 Q N -0.088 119.627 119.800 -0.143 0.000 2.077 484 Q HA -0.224 4.107 4.340 -0.015 0.000 0.206 484 Q C 1.981 177.923 176.000 -0.096 0.000 0.989 484 Q CA 2.213 57.952 55.803 -0.106 0.000 0.853 484 Q CB -0.553 28.137 28.738 -0.081 0.000 0.907 484 Q HN 0.635 nan 8.270 nan 0.000 0.418 485 D N -1.015 119.333 120.400 -0.087 0.000 2.097 485 D HA -0.097 4.534 4.640 -0.015 0.000 0.197 485 D C 1.994 178.222 176.300 -0.120 0.000 0.984 485 D CA 0.904 54.857 54.000 -0.078 0.000 0.826 485 D CB -0.268 40.506 40.800 -0.043 0.000 0.973 485 D HN 0.062 nan 8.370 nan 0.000 0.460 486 V N 0.342 120.145 119.914 -0.184 0.000 2.407 486 V HA -0.265 3.846 4.120 -0.015 0.000 0.248 486 V C 2.461 178.376 176.094 -0.298 0.000 1.055 486 V CA 1.264 63.366 62.300 -0.329 0.000 1.049 486 V CB -0.311 31.070 31.823 -0.738 0.000 0.662 486 V HN 0.332 nan 8.190 nan 0.000 0.455 487 C N -0.342 118.831 119.300 -0.211 0.000 2.486 487 C HA 0.069 4.520 4.460 -0.015 0.000 0.279 487 C C 3.045 177.965 174.990 -0.117 0.000 1.302 487 C CA 0.450 59.384 59.018 -0.140 0.000 1.720 487 C CB -1.145 26.543 27.740 -0.087 0.000 2.030 487 C HN 0.626 nan 8.230 nan 0.000 0.490 488 A N 1.054 123.811 122.820 -0.105 0.000 1.908 488 A HA 0.025 4.335 4.320 -0.015 0.000 0.218 488 A C 2.367 179.900 177.584 -0.085 0.000 1.181 488 A CA 2.182 54.169 52.037 -0.085 0.000 0.627 488 A CB -1.267 17.691 19.000 -0.071 0.000 0.818 488 A HN 0.543 nan 8.150 nan 0.000 0.445 489 G N -0.129 108.613 108.800 -0.097 0.000 2.433 489 G HA2 -0.180 3.771 3.960 -0.015 0.000 0.216 489 G HA3 -0.180 3.771 3.960 -0.015 0.000 0.216 489 G C 1.559 176.402 174.900 -0.095 0.000 1.186 489 G CA 1.064 46.110 45.100 -0.089 0.000 0.779 489 G HN 0.435 nan 8.290 nan 0.000 0.543 490 L N 0.712 121.861 121.223 -0.122 0.000 2.083 490 L HA -0.068 4.263 4.340 -0.015 0.000 0.209 490 L C 3.383 180.172 176.870 -0.134 0.000 1.083 490 L CA 1.025 55.787 54.840 -0.130 0.000 0.752 490 L CB -0.377 41.598 42.059 -0.141 0.000 0.899 490 L HN 0.317 nan 8.230 nan 0.000 0.433 491 A N -0.671 122.080 122.820 -0.115 0.000 1.969 491 A HA -0.210 4.100 4.320 -0.015 0.000 0.218 491 A C 2.296 179.828 177.584 -0.087 0.000 1.169 491 A CA 1.566 53.541 52.037 -0.104 0.000 0.635 491 A CB -0.338 18.608 19.000 -0.090 0.000 0.810 491 A HN 0.458 nan 8.150 nan 0.000 0.445 492 E N -0.475 119.679 120.200 -0.077 0.000 2.021 492 E HA -0.185 4.156 4.350 -0.015 0.000 0.189 492 E C 2.049 178.613 176.600 -0.060 0.000 0.980 492 E CA 1.125 57.488 56.400 -0.062 0.000 0.803 492 E CB -0.157 29.512 29.700 -0.052 0.000 0.766 492 E HN 0.731 nan 8.360 nan 0.000 0.449 493 E N 0.142 120.304 120.200 -0.064 0.000 2.152 493 E HA -0.105 4.235 4.350 -0.015 0.000 0.192 493 E C 1.655 178.216 176.600 -0.064 0.000 0.983 493 E CA 0.566 56.934 56.400 -0.054 0.000 0.818 493 E CB 0.145 29.817 29.700 -0.046 0.000 0.758 493 E HN 0.266 nan 8.360 nan 0.000 0.467 494 L N 1.674 122.837 121.223 -0.099 0.000 2.741 494 L HA 0.183 4.513 4.340 -0.015 0.000 0.237 494 L C 0.717 177.518 176.870 -0.115 0.000 1.178 494 L CA -0.466 54.298 54.840 -0.125 0.000 0.973 494 L CB 0.210 42.130 42.059 -0.232 0.000 1.255 494 L HN 0.020 nan 8.230 nan 0.000 0.498 495 S N 0.996 116.642 115.700 -0.089 0.000 2.563 495 S HA 0.280 4.741 4.470 -0.015 0.000 0.284 495 S C -0.246 174.316 174.600 -0.063 0.000 1.331 495 S CA -0.225 57.929 58.200 -0.076 0.000 1.047 495 S CB 0.668 63.832 63.200 -0.060 0.000 0.859 495 S HN 0.217 nan 8.310 nan 0.000 0.514 496 L N 2.957 124.145 121.223 -0.059 0.000 2.329 496 L HA 0.446 4.776 4.340 -0.015 0.000 0.279 496 L C 0.684 177.533 176.870 -0.035 0.000 1.014 496 L CA -0.790 54.022 54.840 -0.046 0.000 0.814 496 L CB 2.004 44.035 42.059 -0.047 0.000 1.257 496 L HN 0.970 nan 8.230 nan 0.000 0.424 497 S N 1.589 117.272 115.700 -0.029 0.000 2.585 497 S HA 0.274 4.735 4.470 -0.015 0.000 0.273 497 S C -2.161 172.426 174.600 -0.021 0.000 1.339 497 S CA -1.085 57.101 58.200 -0.024 0.000 1.028 497 S CB 0.650 63.838 63.200 -0.021 0.000 0.906 497 S HN 0.450 nan 8.310 nan 0.000 0.528 498 P HA 0.188 nan 4.420 nan 0.000 0.259 498 P C -0.161 177.131 177.300 -0.013 0.000 1.480 498 P CA 0.325 63.416 63.100 -0.015 0.000 0.842 498 P CB -0.360 31.331 31.700 -0.014 0.000 1.513 499 D N -2.721 117.670 120.400 -0.015 0.000 2.583 499 D HA 0.074 4.705 4.640 -0.015 0.000 0.282 499 D C 0.227 176.517 176.300 -0.018 0.000 1.485 499 D CA -0.369 53.622 54.000 -0.015 0.000 0.834 499 D CB -0.492 40.299 40.800 -0.014 0.000 1.258 499 D HN -0.057 nan 8.370 nan 0.000 0.470 500 A N 1.820 124.628 122.820 -0.020 0.000 2.586 500 A HA 0.364 4.675 4.320 -0.015 0.000 0.231 500 A C -2.192 175.378 177.584 -0.023 0.000 1.055 500 A CA -0.262 51.761 52.037 -0.024 0.000 0.756 500 A CB -0.409 18.577 19.000 -0.024 0.000 0.988 500 A HN 0.101 nan 8.150 nan 0.000 0.509 501 P HA 0.399 nan 4.420 nan 0.000 0.271 501 P C 0.944 178.231 177.300 -0.021 0.000 1.220 501 P CA 1.197 64.277 63.100 -0.034 0.000 0.768 501 P CB 0.972 32.636 31.700 -0.059 0.000 0.848 502 G N 1.633 110.427 108.800 -0.010 0.000 2.278 502 G HA2 0.045 3.996 3.960 -0.015 0.000 0.210 502 G HA3 0.045 3.996 3.960 -0.015 0.000 0.210 502 G C 0.629 175.538 174.900 0.016 0.000 1.000 502 G CA 0.275 45.378 45.100 0.005 0.000 0.635 502 G HN 0.939 nan 8.290 nan 0.000 0.495 503 G N 0.061 108.866 108.800 0.009 0.000 2.574 503 G HA2 -0.031 3.920 3.960 -0.015 0.000 0.282 503 G HA3 -0.031 3.920 3.960 -0.015 0.000 0.282 503 G C 0.824 175.745 174.900 0.036 0.000 1.257 503 G CA 1.119 46.229 45.100 0.015 0.000 0.956 503 G HN 1.761 nan 8.290 nan 0.000 0.560 504 M N -1.082 118.548 119.600 0.049 0.000 2.576 504 M HA -0.212 4.258 4.480 -0.015 0.000 0.200 504 M C 1.510 177.866 176.300 0.095 0.000 0.487 504 M CA 0.603 55.964 55.300 0.102 0.000 0.553 504 M CB -1.224 31.482 32.600 0.177 0.000 2.042 504 M HN 0.540 nan 8.290 nan 0.000 0.758 505 I N 0.262 120.857 120.570 0.042 0.000 2.087 505 I HA -0.305 3.856 4.170 -0.015 0.000 0.240 505 I C 2.315 178.439 176.117 0.012 0.000 1.054 505 I CA 2.569 63.876 61.300 0.012 0.000 1.311 505 I CB -1.124 36.874 38.000 -0.003 0.000 1.024 505 I HN 0.560 nan 8.210 nan 0.000 0.402 506 E N 0.226 120.447 120.200 0.035 0.000 2.047 506 E HA -0.261 4.080 4.350 -0.015 0.000 0.191 506 E C 2.387 179.025 176.600 0.062 0.000 0.987 506 E CA 1.053 57.471 56.400 0.029 0.000 0.799 506 E CB -0.275 29.442 29.700 0.029 0.000 0.752 506 E HN 0.298 nan 8.360 nan 0.000 0.449 507 F N 2.117 122.032 119.950 -0.059 0.000 2.120 507 F HA -0.205 4.313 4.527 -0.015 0.000 0.300 507 F C 2.296 178.042 175.800 -0.092 0.000 1.095 507 F CA 1.676 59.634 58.000 -0.070 0.000 1.249 507 F CB -0.210 38.760 39.000 -0.049 0.000 0.995 507 F HN -0.073 nan 8.300 nan 0.000 0.480 508 R N -0.176 120.235 120.500 -0.148 0.000 2.070 508 R HA -0.167 4.164 4.340 -0.015 0.000 0.233 508 R C 2.383 178.515 176.300 -0.280 0.000 1.137 508 R CA 1.630 57.563 56.100 -0.279 0.000 0.945 508 R CB -0.522 29.703 30.300 -0.126 0.000 0.845 508 R HN 0.207 nan 8.270 nan 0.000 0.430 509 R N -0.208 120.180 120.500 -0.186 0.000 2.133 509 R HA -0.174 4.157 4.340 -0.015 0.000 0.245 509 R C 2.299 178.475 176.300 -0.208 0.000 1.137 509 R CA 2.533 58.526 56.100 -0.178 0.000 0.947 509 R CB -0.555 29.675 30.300 -0.117 0.000 0.865 509 R HN 0.227 nan 8.270 nan 0.000 0.437 510 T N 0.894 115.327 114.554 -0.203 0.000 2.788 510 T HA -0.077 4.264 4.350 -0.015 0.000 0.268 510 T C 1.707 176.216 174.700 -0.318 0.000 1.044 510 T CA 1.078 63.060 62.100 -0.197 0.000 1.139 510 T CB -0.079 68.722 68.868 -0.112 0.000 0.867 510 T HN 0.145 nan 8.240 nan 0.000 0.454 511 L N 1.268 122.172 121.223 -0.532 0.000 2.093 511 L HA -0.107 4.224 4.340 -0.015 0.000 0.208 511 L C 3.112 179.620 176.870 -0.604 0.000 1.085 511 L CA 1.613 55.953 54.840 -0.833 0.000 0.755 511 L CB -1.280 40.105 42.059 -1.124 0.000 0.904 511 L HN 0.460 nan 8.230 nan 0.000 0.435 512 T N -1.159 113.205 114.554 -0.317 0.000 2.684 512 T HA -0.200 4.140 4.350 -0.015 0.000 0.267 512 T C 1.813 176.563 174.700 0.083 0.000 1.036 512 T CA 1.320 63.358 62.100 -0.103 0.000 1.148 512 T CB -0.686 67.942 68.868 -0.399 0.000 0.863 512 T HN 0.255 nan 8.240 nan 0.000 0.436 513 L N 0.897 122.109 121.223 -0.020 0.000 2.072 513 L HA 0.015 4.346 4.340 -0.015 0.000 0.205 513 L C 3.148 180.117 176.870 0.164 0.000 1.079 513 L CA 1.283 56.175 54.840 0.087 0.000 0.752 513 L CB -1.036 41.017 42.059 -0.009 0.000 0.906 513 L HN 0.276 nan 8.230 nan 0.000 0.436 514 S N 0.172 115.878 115.700 0.011 0.000 2.368 514 S HA -0.121 4.340 4.470 -0.015 0.000 0.225 514 S C 1.912 176.599 174.600 0.145 0.000 1.030 514 S CA 1.374 59.602 58.200 0.046 0.000 0.999 514 S CB -0.476 62.658 63.200 -0.109 0.000 0.844 514 S HN 0.271 nan 8.310 nan 0.000 0.459 515 F N 0.452 120.411 119.950 0.016 0.000 2.095 515 F HA -0.188 4.328 4.527 -0.018 0.000 0.298 515 F C 2.229 178.070 175.800 0.069 0.000 1.104 515 F CA 1.171 59.098 58.000 -0.121 0.000 1.232 515 F CB -0.388 38.657 39.000 0.075 0.000 0.987 515 F HN 0.198 nan 8.300 nan 0.000 0.475 516 F N 0.332 120.507 119.950 0.375 0.000 2.171 516 F HA -0.280 4.238 4.527 -0.016 0.000 0.300 516 F C 2.109 178.172 175.800 0.439 0.000 1.090 516 F CA 1.171 59.425 58.000 0.423 0.000 1.293 516 F CB -0.781 38.433 39.000 0.358 0.000 1.013 516 F HN -0.030 nan 8.300 nan 0.000 0.486 517 F N 1.454 121.483 119.950 0.132 0.000 2.171 517 F HA -0.139 4.378 4.527 -0.016 0.000 0.300 517 F C 2.225 178.039 175.800 0.024 0.000 1.090 517 F CA 1.771 59.787 58.000 0.026 0.000 1.293 517 F CB -0.665 38.365 39.000 0.050 0.000 1.013 517 F HN -0.120 nan 8.300 nan 0.000 0.486 518 K N -0.673 119.686 120.400 -0.069 0.000 2.026 518 K HA -0.210 4.101 4.320 -0.015 0.000 0.208 518 K C 2.121 178.733 176.600 0.020 0.000 1.048 518 K CA 1.719 57.901 56.287 -0.176 0.000 0.929 518 K CB -0.826 31.430 32.500 -0.406 0.000 0.713 518 K HN 0.281 nan 8.250 nan 0.000 0.439 519 F N 1.385 121.335 119.950 -0.001 0.000 2.043 519 F HA -0.329 4.189 4.527 -0.015 0.000 0.297 519 F C 2.276 178.075 175.800 -0.001 0.000 1.121 519 F CA 1.578 59.618 58.000 0.066 0.000 1.199 519 F CB -1.047 37.994 39.000 0.069 0.000 0.968 519 F HN 0.083 nan 8.300 nan 0.000 0.478 520 Y N 0.575 120.638 120.300 -0.395 0.000 2.069 520 Y HA -0.309 4.231 4.550 -0.016 0.000 0.278 520 Y C 2.347 178.182 175.900 -0.110 0.000 1.175 520 Y CA 2.370 60.307 58.100 -0.272 0.000 1.134 520 Y CB -0.737 37.384 38.460 -0.564 0.000 0.965 520 Y HN 0.164 nan 8.280 nan 0.000 0.498 521 L N -0.957 120.110 121.223 -0.260 0.000 2.046 521 L HA -0.234 4.097 4.340 -0.015 0.000 0.208 521 L C 2.262 178.979 176.870 -0.254 0.000 1.077 521 L CA 1.995 56.639 54.840 -0.327 0.000 0.747 521 L CB -0.864 40.929 42.059 -0.443 0.000 0.896 521 L HN 0.317 nan 8.230 nan 0.000 0.432 522 T N -0.857 113.585 114.554 -0.186 0.000 2.812 522 T HA -0.116 4.224 4.350 -0.015 0.000 0.264 522 T C 2.019 176.550 174.700 -0.282 0.000 1.042 522 T CA 0.962 62.972 62.100 -0.149 0.000 1.140 522 T CB -0.254 68.612 68.868 -0.004 0.000 0.870 522 T HN 0.032 nan 8.240 nan 0.000 0.445 523 V N 1.957 121.630 119.914 -0.401 0.000 2.233 523 V HA -0.185 3.926 4.120 -0.015 0.000 0.247 523 V C 2.576 178.339 176.094 -0.550 0.000 1.050 523 V CA 1.613 63.538 62.300 -0.625 0.000 1.010 523 V CB -0.880 30.402 31.823 -0.903 0.000 0.637 523 V HN 0.431 nan 8.190 nan 0.000 0.444 524 L N -0.192 120.813 121.223 -0.363 0.000 2.085 524 L HA -0.340 3.991 4.340 -0.015 0.000 0.218 524 L C 2.693 179.404 176.870 -0.265 0.000 1.080 524 L CA 2.326 56.999 54.840 -0.280 0.000 0.776 524 L CB -0.669 41.231 42.059 -0.264 0.000 0.891 524 L HN 0.395 nan 8.230 nan 0.000 0.437 525 K N 0.493 120.741 120.400 -0.254 0.000 2.057 525 K HA -0.196 4.115 4.320 -0.015 0.000 0.206 525 K C 2.105 178.555 176.600 -0.251 0.000 1.050 525 K CA 1.419 57.584 56.287 -0.203 0.000 0.935 525 K CB 0.074 32.481 32.500 -0.155 0.000 0.715 525 K HN 0.281 nan 8.250 nan 0.000 0.439 526 K N 0.464 120.631 120.400 -0.389 0.000 2.097 526 K HA -0.016 4.294 4.320 -0.015 0.000 0.205 526 K C 1.259 177.560 176.600 -0.498 0.000 1.050 526 K CA 0.531 56.516 56.287 -0.504 0.000 0.938 526 K CB -0.081 31.900 32.500 -0.864 0.000 0.718 526 K HN 0.080 nan 8.250 nan 0.000 0.442 527 L N 0.000 120.897 121.223 -0.544 0.000 2.949 527 L HA 0.000 4.331 4.340 -0.015 0.000 0.249 527 L CA 0.000 54.648 54.840 -0.321 0.000 0.813 527 L CB 0.000 41.849 42.059 -0.351 0.000 0.961 527 L HN 0.000 nan 8.230 nan 0.000 0.502