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 2bzu_1_A DATA FIRST_RESID 229 DATA SEQUENCE SLTTIWSISP TPNCSIYETQ DANLFLCLTK NGAHVLGTIT IKGLKGALRE DATA SEQUENCE MHDNALSLKL PFDNQGNLLN CALESSTWRY QETNAVASNA LTFMPNSTVY DATA SEQUENCE PRNKTAHPGN MLIQISPNIT FSVVYNEINS GYAFTFKWSA EPGKPFHPPT DATA SEQUENCE AVFCYITEQ 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 229 S HA 0.000 nan 4.470 nan 0.000 0.327 229 S C 0.000 174.560 174.600 -0.067 0.000 1.055 229 S CA 0.000 58.162 58.200 -0.063 0.000 1.107 229 S CB 0.000 63.155 63.200 -0.075 0.000 0.593 230 L N 2.720 123.887 121.223 -0.095 0.000 2.462 230 L HA 0.374 4.713 4.340 -0.001 0.000 0.272 230 L C 0.991 177.924 176.870 0.104 0.000 1.166 230 L CA 0.307 55.087 54.840 -0.100 0.000 0.880 230 L CB 0.563 42.393 42.059 -0.382 0.000 1.142 230 L HN 0.693 nan 8.230 nan 0.000 0.473 231 T N -0.262 114.347 114.554 0.092 0.000 3.023 231 T HA 0.058 4.408 4.350 -0.001 0.000 0.249 231 T C 0.525 175.388 174.700 0.272 0.000 1.050 231 T CA 0.474 62.658 62.100 0.140 0.000 1.088 231 T CB 0.330 69.204 68.868 0.010 0.000 0.946 231 T HN 0.605 nan 8.240 nan 0.000 0.480 232 T N 2.113 116.745 114.554 0.131 0.000 2.848 232 T HA 0.661 5.010 4.350 -0.001 0.000 0.285 232 T C -0.776 173.803 174.700 -0.202 0.000 0.995 232 T CA -0.469 61.614 62.100 -0.028 0.000 0.970 232 T CB 1.707 70.437 68.868 -0.229 0.000 0.976 232 T HN 0.081 nan 8.240 nan 0.000 0.441 233 I N 3.848 124.221 120.570 -0.328 0.000 2.474 233 I HA 0.735 4.905 4.170 -0.001 0.000 0.294 233 I C -0.880 175.046 176.117 -0.319 0.000 1.005 233 I CA -0.822 60.113 61.300 -0.609 0.000 1.113 233 I CB 1.635 38.984 38.000 -1.084 0.000 1.289 233 I HN 0.688 nan 8.210 nan 0.000 0.436 234 W N 3.589 124.642 121.300 -0.411 0.000 3.042 234 W HA 0.570 5.230 4.660 -0.000 0.000 0.342 234 W C -0.654 175.923 176.519 0.098 0.000 1.240 234 W CA -2.261 55.036 57.345 -0.080 0.000 1.166 234 W CB 0.324 29.865 29.460 0.135 0.000 1.469 234 W HN 0.412 nan 8.180 nan 0.000 0.579 235 S N 0.820 116.841 115.700 0.535 0.000 2.581 235 S HA 0.323 4.792 4.470 -0.001 0.000 0.245 235 S C 0.001 174.691 174.600 0.151 0.000 1.115 235 S CA -0.431 58.022 58.200 0.421 0.000 1.093 235 S CB -0.425 63.085 63.200 0.516 0.000 0.853 235 S HN 0.486 nan 8.310 nan 0.000 0.479 236 I N 2.403 122.817 120.570 -0.260 0.000 2.710 236 I HA 0.256 4.425 4.170 -0.001 0.000 0.286 236 I C -0.111 175.792 176.117 -0.356 0.000 1.181 236 I CA 0.684 61.600 61.300 -0.639 0.000 1.430 236 I CB 0.913 38.043 38.000 -1.450 0.000 1.367 236 I HN 0.456 nan 8.210 nan 0.000 0.577 237 S N 7.650 123.162 115.700 -0.314 0.000 2.592 237 S HA 0.462 4.931 4.470 -0.001 0.000 0.275 237 S C -1.894 172.595 174.600 -0.185 0.000 1.169 237 S CA -1.012 57.080 58.200 -0.179 0.000 0.958 237 S CB 1.675 64.826 63.200 -0.081 0.000 1.095 237 S HN 0.530 nan 8.310 nan 0.000 0.471 238 P HA 0.063 nan 4.420 nan 0.000 0.219 238 P C 0.672 177.918 177.300 -0.091 0.000 1.150 238 P CA 0.860 63.883 63.100 -0.129 0.000 0.814 238 P CB -0.351 31.287 31.700 -0.102 0.000 0.787 239 T N -3.561 110.951 114.554 -0.069 0.000 2.944 239 T HA 0.518 4.867 4.350 -0.001 0.000 0.284 239 T C -2.897 171.780 174.700 -0.038 0.000 1.010 239 T CA -2.685 59.388 62.100 -0.045 0.000 1.025 239 T CB 0.717 69.567 68.868 -0.031 0.000 1.079 239 T HN -0.225 nan 8.240 nan 0.000 0.516 240 P HA 0.172 nan 4.420 nan 0.000 0.264 240 P C 0.056 177.350 177.300 -0.009 0.000 1.193 240 P CA -0.078 63.012 63.100 -0.017 0.000 0.763 240 P CB 0.177 31.870 31.700 -0.011 0.000 0.810 241 N N 1.280 119.978 118.700 -0.003 0.000 2.305 241 N HA 0.113 4.853 4.740 -0.001 0.000 0.248 241 N C -1.177 174.340 175.510 0.012 0.000 1.290 241 N CA -0.227 52.830 53.050 0.010 0.000 0.873 241 N CB -0.370 38.131 38.487 0.024 0.000 1.261 241 N HN 0.243 nan 8.380 nan 0.000 0.504 242 C N 0.210 119.509 119.300 -0.001 0.000 2.783 242 C HA 0.750 5.210 4.460 -0.001 0.000 0.312 242 C C -1.142 173.832 174.990 -0.025 0.000 1.182 242 C CA -0.181 58.831 59.018 -0.011 0.000 1.432 242 C CB 1.243 28.977 27.740 -0.010 0.000 1.933 242 C HN 0.348 nan 8.230 nan 0.000 0.473 243 S N 5.464 121.142 115.700 -0.036 0.000 2.718 243 S HA 0.438 4.908 4.470 -0.001 0.000 0.294 243 S C 0.696 175.247 174.600 -0.083 0.000 1.157 243 S CA -0.553 57.622 58.200 -0.043 0.000 1.121 243 S CB 0.715 63.902 63.200 -0.022 0.000 1.015 243 S HN 0.629 nan 8.310 nan 0.000 0.479 244 I N 1.254 121.732 120.570 -0.152 0.000 2.499 244 I HA 0.064 4.233 4.170 -0.001 0.000 0.243 244 I C 1.102 177.027 176.117 -0.319 0.000 1.085 244 I CA 1.352 62.457 61.300 -0.325 0.000 1.422 244 I CB -0.702 36.952 38.000 -0.578 0.000 1.165 244 I HN 0.551 nan 8.210 nan 0.000 0.440 245 Y N 1.141 121.420 120.300 -0.034 0.000 2.535 245 Y HA 0.209 4.758 4.550 -0.001 0.000 0.266 245 Y C 0.982 176.873 175.900 -0.015 0.000 1.088 245 Y CA -0.619 57.466 58.100 -0.025 0.000 1.285 245 Y CB 0.310 38.755 38.460 -0.025 0.000 1.166 245 Y HN 0.288 nan 8.280 nan 0.000 0.525 246 E N -1.679 118.592 120.200 0.119 0.000 2.458 246 E HA 0.346 4.695 4.350 -0.001 0.000 0.278 246 E C -1.088 175.532 176.600 0.032 0.000 1.004 246 E CA -1.021 55.420 56.400 0.068 0.000 0.823 246 E CB 1.153 30.895 29.700 0.070 0.000 1.396 246 E HN -0.225 nan 8.360 nan 0.000 0.463 247 T N 2.580 117.148 114.554 0.022 0.000 2.867 247 T HA -0.010 4.340 4.350 -0.001 0.000 0.297 247 T C -0.255 174.450 174.700 0.009 0.000 0.989 247 T CA 0.256 62.363 62.100 0.011 0.000 1.159 247 T CB 0.049 68.923 68.868 0.010 0.000 0.928 247 T HN 0.489 nan 8.240 nan 0.000 0.538 248 Q N 1.832 121.633 119.800 0.001 0.000 2.452 248 Q HA -0.159 4.180 4.340 -0.001 0.000 0.318 248 Q C 0.537 176.538 176.000 0.002 0.000 1.386 248 Q CA 1.039 56.842 55.803 -0.000 0.000 0.872 248 Q CB -1.556 27.182 28.738 0.001 0.000 1.151 248 Q HN 1.005 nan 8.270 nan 0.000 0.417 249 D N -2.165 118.235 120.400 0.000 0.000 2.349 249 D HA 0.392 5.031 4.640 -0.001 0.000 0.214 249 D C 0.435 176.736 176.300 0.001 0.000 1.063 249 D CA 0.647 54.653 54.000 0.010 0.000 0.847 249 D CB 0.415 41.234 40.800 0.031 0.000 0.933 249 D HN 0.387 nan 8.370 nan 0.000 0.513 250 A N -0.142 122.671 122.820 -0.012 0.000 2.594 250 A HA 0.538 4.857 4.320 -0.001 0.000 0.291 250 A C -1.400 176.176 177.584 -0.014 0.000 1.105 250 A CA -0.910 51.120 52.037 -0.012 0.000 0.694 250 A CB 1.517 20.499 19.000 -0.029 0.000 1.291 250 A HN 0.064 nan 8.150 nan 0.000 0.410 251 N N 0.835 119.525 118.700 -0.017 0.000 2.392 251 N HA 0.495 5.234 4.740 -0.001 0.000 0.283 251 N C -1.965 173.543 175.510 -0.003 0.000 1.003 251 N CA -0.311 52.729 53.050 -0.016 0.000 0.892 251 N CB 1.477 39.943 38.487 -0.035 0.000 1.193 251 N HN 0.602 nan 8.380 nan 0.000 0.487 252 L N 4.841 126.083 121.223 0.030 0.000 2.305 252 L HA 0.552 4.891 4.340 -0.001 0.000 0.284 252 L C -1.558 175.415 176.870 0.172 0.000 1.013 252 L CA -0.588 54.291 54.840 0.065 0.000 0.819 252 L CB 0.751 42.847 42.059 0.062 0.000 1.227 252 L HN 0.406 nan 8.230 nan 0.000 0.417 253 F N 7.131 127.067 119.950 -0.023 0.000 2.359 253 F HA 0.522 5.049 4.527 -0.001 0.000 0.370 253 F C -1.486 174.352 175.800 0.063 0.000 1.077 253 F CA -1.232 56.762 58.000 -0.010 0.000 1.136 253 F CB 1.136 40.093 39.000 -0.073 0.000 1.387 253 F HN 0.417 nan 8.300 nan 0.000 0.468 254 L N 6.864 128.108 121.223 0.035 0.000 2.307 254 L HA 0.636 4.976 4.340 -0.001 0.000 0.284 254 L C -1.305 175.583 176.870 0.031 0.000 1.023 254 L CA -0.371 54.483 54.840 0.023 0.000 0.810 254 L CB 1.290 43.490 42.059 0.235 0.000 1.231 254 L HN 0.701 nan 8.230 nan 0.000 0.423 255 C N 6.750 125.988 119.300 -0.103 0.000 2.397 255 C HA 0.670 5.130 4.460 -0.001 0.000 0.325 255 C C -0.885 174.130 174.990 0.042 0.000 1.201 255 C CA -0.869 58.152 59.018 0.004 0.000 1.377 255 C CB 0.175 27.844 27.740 -0.119 0.000 2.038 255 C HN 0.826 nan 8.230 nan 0.000 0.457 256 L N 6.162 127.455 121.223 0.116 0.000 2.333 256 L HA 0.641 4.981 4.340 -0.001 0.000 0.280 256 L C 0.287 177.265 176.870 0.180 0.000 1.004 256 L CA -0.053 54.889 54.840 0.171 0.000 0.820 256 L CB 2.158 44.450 42.059 0.388 0.000 1.247 256 L HN 0.815 nan 8.230 nan 0.000 0.416 257 T N -0.597 114.016 114.554 0.098 0.000 2.824 257 T HA 0.393 4.742 4.350 -0.001 0.000 0.282 257 T C -0.630 174.065 174.700 -0.008 0.000 0.993 257 T CA -0.930 61.224 62.100 0.089 0.000 0.967 257 T CB 2.180 71.050 68.868 0.003 0.000 0.960 257 T HN 0.496 nan 8.240 nan 0.000 0.441 258 K N 2.443 122.802 120.400 -0.068 0.000 2.211 258 K HA 0.384 4.704 4.320 -0.001 0.000 0.275 258 K C -0.824 175.666 176.600 -0.183 0.000 1.024 258 K CA -0.632 55.478 56.287 -0.294 0.000 0.887 258 K CB 0.525 32.590 32.500 -0.724 0.000 1.084 258 K HN 0.675 nan 8.250 nan 0.000 0.463 259 N N 3.566 122.174 118.700 -0.153 0.000 2.682 259 N HA 0.268 5.007 4.740 -0.001 0.000 0.252 259 N C -0.029 175.415 175.510 -0.110 0.000 1.081 259 N CA 0.711 53.701 53.050 -0.100 0.000 0.844 259 N CB 1.077 39.533 38.487 -0.051 0.000 1.167 259 N HN 0.913 nan 8.380 nan 0.000 0.523 260 G N 2.539 111.257 108.800 -0.136 0.000 2.611 260 G HA2 -0.329 3.631 3.960 -0.001 0.000 0.301 260 G HA3 -0.329 3.631 3.960 -0.001 0.000 0.301 260 G C 0.893 175.681 174.900 -0.186 0.000 1.233 260 G CA 0.418 45.430 45.100 -0.147 0.000 0.993 260 G HN 1.026 nan 8.290 nan 0.000 0.553 261 A N -0.299 122.394 122.820 -0.211 0.000 2.239 261 A HA 0.382 4.702 4.320 -0.001 0.000 0.209 261 A C 0.976 178.411 177.584 -0.249 0.000 1.171 261 A CA 1.605 53.502 52.037 -0.233 0.000 0.768 261 A CB -0.364 18.489 19.000 -0.245 0.000 0.790 261 A HN 0.713 nan 8.150 nan 0.000 0.478 262 H N -1.794 117.170 119.070 -0.177 0.000 2.463 262 H HA 0.543 5.099 4.556 -0.000 0.000 0.332 262 H C -0.945 174.182 175.328 -0.336 0.000 1.127 262 H CA -0.876 55.036 56.048 -0.226 0.000 1.238 262 H CB 1.937 31.604 29.762 -0.158 0.000 1.478 262 H HN 0.025 nan 8.280 nan 0.000 0.499 263 V N 3.806 123.484 119.914 -0.393 0.000 2.513 263 V HA 0.119 4.239 4.120 -0.001 0.000 0.299 263 V C -0.659 175.202 176.094 -0.388 0.000 1.035 263 V CA -0.740 61.284 62.300 -0.459 0.000 0.889 263 V CB 1.799 33.212 31.823 -0.684 0.000 0.988 263 V HN 0.407 nan 8.190 nan 0.000 0.440 264 L N 4.969 126.039 121.223 -0.255 0.000 2.265 264 L HA 0.831 5.170 4.340 -0.001 0.000 0.289 264 L C 0.378 177.058 176.870 -0.317 0.000 1.033 264 L CA 0.368 55.053 54.840 -0.258 0.000 0.814 264 L CB 0.860 42.817 42.059 -0.169 0.000 1.203 264 L HN 0.688 nan 8.230 nan 0.000 0.423 265 G N 2.511 110.937 108.800 -0.623 0.000 2.416 265 G HA2 0.629 4.589 3.960 -0.001 0.000 0.329 265 G HA3 0.629 4.589 3.960 -0.001 0.000 0.329 265 G C -0.907 173.627 174.900 -0.609 0.000 1.173 265 G CA -0.227 44.360 45.100 -0.854 0.000 0.929 265 G HN 0.695 nan 8.290 nan 0.000 0.475 266 T N -0.841 113.557 114.554 -0.261 0.000 2.876 266 T HA 0.726 5.076 4.350 -0.001 0.000 0.289 266 T C -0.620 174.046 174.700 -0.057 0.000 1.014 266 T CA -0.735 61.294 62.100 -0.120 0.000 0.986 266 T CB 1.975 70.758 68.868 -0.141 0.000 1.021 266 T HN 0.597 nan 8.240 nan 0.000 0.458 267 I N 1.725 122.287 120.570 -0.013 0.000 2.571 267 I HA 0.549 4.719 4.170 -0.001 0.000 0.289 267 I C -1.374 174.721 176.117 -0.036 0.000 1.115 267 I CA -0.425 60.848 61.300 -0.046 0.000 1.045 267 I CB 2.068 40.016 38.000 -0.087 0.000 1.238 267 I HN 0.829 nan 8.210 nan 0.000 0.424 268 T N 8.083 122.619 114.554 -0.029 0.000 2.881 268 T HA 0.512 4.862 4.350 -0.001 0.000 0.291 268 T C -0.802 173.863 174.700 -0.059 0.000 0.990 268 T CA -0.304 61.780 62.100 -0.027 0.000 0.976 268 T CB 1.479 70.375 68.868 0.046 0.000 0.970 268 T HN 0.479 nan 8.240 nan 0.000 0.438 269 I N 2.830 123.268 120.570 -0.219 0.000 2.465 269 I HA 0.567 4.737 4.170 -0.001 0.000 0.291 269 I C -1.187 174.766 176.117 -0.273 0.000 1.014 269 I CA -0.825 60.318 61.300 -0.262 0.000 1.093 269 I CB 1.278 38.995 38.000 -0.472 0.000 1.267 269 I HN 0.434 nan 8.210 nan 0.000 0.431 270 K N 5.733 126.055 120.400 -0.130 0.000 2.413 270 K HA 0.488 4.808 4.320 -0.001 0.000 0.257 270 K C -0.338 176.263 176.600 0.002 0.000 0.946 270 K CA -0.676 55.566 56.287 -0.075 0.000 0.823 270 K CB 1.991 34.460 32.500 -0.051 0.000 1.109 270 K HN 0.741 nan 8.250 nan 0.000 0.427 271 G N 2.610 111.449 108.800 0.064 0.000 2.370 271 G HA2 0.314 4.273 3.960 -0.001 0.000 0.272 271 G HA3 0.314 4.273 3.960 -0.001 0.000 0.272 271 G C 0.405 175.343 174.900 0.064 0.000 1.208 271 G CA -0.355 44.810 45.100 0.108 0.000 0.856 271 G HN 0.601 nan 8.290 nan 0.000 0.500 272 L N 0.742 121.992 121.223 0.044 0.000 2.766 272 L HA 0.375 4.715 4.340 -0.001 0.000 0.241 272 L C 0.954 177.841 176.870 0.029 0.000 1.080 272 L CA 0.464 55.321 54.840 0.029 0.000 0.909 272 L CB 0.319 42.385 42.059 0.012 0.000 1.277 272 L HN 0.351 nan 8.230 nan 0.000 0.510 273 K N -0.535 119.888 120.400 0.037 0.000 2.512 273 K HA 0.594 4.913 4.320 -0.001 0.000 0.263 273 K C -0.001 176.632 176.600 0.054 0.000 0.966 273 K CA -0.160 56.148 56.287 0.036 0.000 0.851 273 K CB 2.623 35.142 32.500 0.031 0.000 1.395 273 K HN 0.017 nan 8.250 nan 0.000 0.440 274 G N 0.911 109.734 108.800 0.040 0.000 2.566 274 G HA2 -0.377 3.582 3.960 -0.001 0.000 0.280 274 G HA3 -0.377 3.582 3.960 -0.001 0.000 0.280 274 G C 0.791 175.704 174.900 0.021 0.000 1.225 274 G CA 0.313 45.437 45.100 0.040 0.000 0.966 274 G HN 0.732 nan 8.290 nan 0.000 0.560 275 A N -0.670 122.154 122.820 0.006 0.000 2.125 275 A HA 0.266 4.586 4.320 -0.001 0.000 0.219 275 A C 2.550 180.130 177.584 -0.005 0.000 1.156 275 A CA 2.031 54.008 52.037 -0.101 0.000 0.671 275 A CB -0.353 18.477 19.000 -0.283 0.000 0.794 275 A HN 0.971 nan 8.150 nan 0.000 0.459 276 L N -1.076 120.228 121.223 0.135 0.000 2.456 276 L HA -0.091 4.249 4.340 -0.001 0.000 0.224 276 L C 2.231 179.136 176.870 0.059 0.000 1.148 276 L CA 0.479 55.395 54.840 0.126 0.000 0.825 276 L CB -0.267 41.863 42.059 0.118 0.000 0.937 276 L HN 0.238 nan 8.230 nan 0.000 0.450 277 R N -0.049 120.460 120.500 0.015 0.000 2.280 277 R HA 0.154 4.493 4.340 -0.001 0.000 0.195 277 R C 0.208 176.477 176.300 -0.051 0.000 0.935 277 R CA 0.256 56.350 56.100 -0.010 0.000 1.033 277 R CB 0.093 30.393 30.300 0.000 0.000 0.964 277 R HN 0.281 nan 8.270 nan 0.000 0.489 278 E N 0.783 120.925 120.200 -0.097 0.000 2.829 278 E HA 0.141 4.491 4.350 -0.001 0.000 0.350 278 E C -0.683 175.732 176.600 -0.309 0.000 1.119 278 E CA -0.177 56.127 56.400 -0.160 0.000 0.764 278 E CB 0.519 30.131 29.700 -0.146 0.000 1.576 278 E HN -0.159 nan 8.360 nan 0.000 0.379 279 M N 2.595 122.074 119.600 -0.202 0.000 2.249 279 M HA 0.093 4.572 4.480 -0.001 0.000 0.340 279 M C 0.813 176.936 176.300 -0.296 0.000 1.166 279 M CA 0.527 55.706 55.300 -0.202 0.000 1.115 279 M CB 0.231 32.811 32.600 -0.032 0.000 1.606 279 M HN 0.601 nan 8.290 nan 0.000 0.448 280 H N 0.029 119.066 119.070 -0.054 0.000 2.393 280 H HA 0.173 4.728 4.556 -0.000 0.000 0.307 280 H C -0.189 175.121 175.328 -0.030 0.000 1.038 280 H CA 0.449 56.462 56.048 -0.058 0.000 1.351 280 H CB 0.287 29.984 29.762 -0.109 0.000 1.464 280 H HN 0.521 nan 8.280 nan 0.000 0.575 281 D N 1.523 121.980 120.400 0.096 0.000 2.358 281 D HA -0.014 4.626 4.640 -0.001 0.000 0.244 281 D C 1.153 177.493 176.300 0.066 0.000 1.163 281 D CA -0.095 53.949 54.000 0.072 0.000 0.945 281 D CB 0.645 41.493 40.800 0.080 0.000 1.152 281 D HN 0.368 nan 8.370 nan 0.000 0.451 282 N N -0.633 118.108 118.700 0.067 0.000 2.214 282 N HA 0.271 5.011 4.740 -0.001 0.000 0.214 282 N C -0.880 174.690 175.510 0.101 0.000 1.132 282 N CA -0.491 52.606 53.050 0.080 0.000 0.856 282 N CB 0.679 39.206 38.487 0.067 0.000 1.020 282 N HN 0.293 nan 8.380 nan 0.000 0.509 283 A N -0.090 122.784 122.820 0.090 0.000 2.605 283 A HA 0.692 5.011 4.320 -0.001 0.000 0.294 283 A C -2.110 175.513 177.584 0.065 0.000 1.062 283 A CA -0.800 51.303 52.037 0.110 0.000 0.682 283 A CB 1.087 20.142 19.000 0.090 0.000 1.278 283 A HN 0.231 nan 8.150 nan 0.000 0.410 284 L N 0.705 121.983 121.223 0.092 0.000 2.455 284 L HA 0.809 5.149 4.340 -0.001 0.000 0.264 284 L C -0.594 176.388 176.870 0.188 0.000 0.968 284 L CA -0.156 54.689 54.840 0.008 0.000 0.827 284 L CB 2.172 44.020 42.059 -0.352 0.000 1.317 284 L HN 0.780 nan 8.230 nan 0.000 0.407 285 S N 3.023 118.789 115.700 0.110 0.000 2.568 285 S HA 0.849 5.319 4.470 -0.001 0.000 0.302 285 S C -1.432 173.271 174.600 0.173 0.000 1.082 285 S CA -0.526 57.752 58.200 0.130 0.000 1.009 285 S CB 1.772 64.982 63.200 0.017 0.000 1.069 285 S HN 0.555 nan 8.310 nan 0.000 0.500 286 L N 3.459 124.823 121.223 0.235 0.000 2.439 286 L HA 0.635 4.975 4.340 -0.001 0.000 0.270 286 L C -1.026 175.945 176.870 0.169 0.000 0.972 286 L CA -0.231 54.757 54.840 0.247 0.000 0.836 286 L CB 1.596 43.934 42.059 0.466 0.000 1.255 286 L HN 0.615 nan 8.230 nan 0.000 0.404 287 K N 5.539 125.979 120.400 0.065 0.000 2.274 287 K HA 0.641 4.961 4.320 -0.001 0.000 0.262 287 K C -1.637 174.957 176.600 -0.010 0.000 0.961 287 K CA -0.583 55.702 56.287 -0.004 0.000 0.833 287 K CB 1.054 33.523 32.500 -0.052 0.000 1.102 287 K HN 0.745 nan 8.250 nan 0.000 0.436 288 L N 7.180 128.407 121.223 0.007 0.000 2.295 288 L HA 0.451 4.791 4.340 -0.001 0.000 0.281 288 L C -2.245 174.472 176.870 -0.254 0.000 1.018 288 L CA -2.055 52.709 54.840 -0.126 0.000 0.841 288 L CB 1.430 43.517 42.059 0.046 0.000 1.218 288 L HN 0.518 nan 8.230 nan 0.000 0.424 289 P HA 0.486 nan 4.420 nan 0.000 0.292 289 P C -1.238 175.738 177.300 -0.539 0.000 1.283 289 P CA -0.429 62.502 63.100 -0.283 0.000 0.835 289 P CB 1.401 33.001 31.700 -0.167 0.000 1.017 290 F N 0.568 120.533 119.950 0.025 0.000 2.577 290 F HA 0.320 4.847 4.527 -0.001 0.000 0.318 290 F C 0.894 176.763 175.800 0.115 0.000 1.065 290 F CA -0.488 57.567 58.000 0.091 0.000 0.929 290 F CB 1.241 40.330 39.000 0.149 0.000 1.237 290 F HN 0.262 nan 8.300 nan 0.000 0.468 291 D N -0.053 120.529 120.400 0.303 0.000 2.433 291 D HA 0.015 4.655 4.640 -0.001 0.000 0.255 291 D C 0.783 177.261 176.300 0.296 0.000 1.226 291 D CA -0.448 53.680 54.000 0.213 0.000 1.015 291 D CB 0.241 41.129 40.800 0.148 0.000 1.091 291 D HN 0.562 nan 8.370 nan 0.000 0.527 292 N N -0.575 118.243 118.700 0.196 0.000 2.550 292 N HA -0.189 4.551 4.740 -0.001 0.000 0.186 292 N C 0.670 176.366 175.510 0.309 0.000 1.110 292 N CA 0.696 53.889 53.050 0.237 0.000 0.912 292 N CB -0.042 38.502 38.487 0.097 0.000 0.968 292 N HN 0.360 nan 8.380 nan 0.000 0.448 293 Q N -0.448 119.498 119.800 0.243 0.000 2.356 293 Q HA 0.284 4.624 4.340 -0.001 0.000 0.205 293 Q C 0.756 176.874 176.000 0.197 0.000 0.901 293 Q CA 0.634 56.555 55.803 0.196 0.000 0.938 293 Q CB 0.404 29.235 28.738 0.155 0.000 1.081 293 Q HN 0.518 nan 8.270 nan 0.000 0.517 294 G N 0.630 109.578 108.800 0.247 0.000 2.130 294 G HA2 -0.206 3.754 3.960 -0.001 0.000 0.216 294 G HA3 -0.206 3.754 3.960 -0.001 0.000 0.216 294 G C -0.479 174.631 174.900 0.350 0.000 0.999 294 G CA -0.367 44.852 45.100 0.199 0.000 0.686 294 G HN 0.225 nan 8.290 nan 0.000 0.515 295 N N 0.028 118.955 118.700 0.377 0.000 2.456 295 N HA 0.452 5.192 4.740 -0.001 0.000 0.288 295 N C 0.098 175.843 175.510 0.391 0.000 1.059 295 N CA -0.578 52.691 53.050 0.366 0.000 0.946 295 N CB 2.030 40.650 38.487 0.223 0.000 1.150 295 N HN 0.261 nan 8.380 nan 0.000 0.479 296 L N 2.814 124.226 121.223 0.315 0.000 2.462 296 L HA 0.188 4.527 4.340 -0.001 0.000 0.272 296 L C -0.406 176.392 176.870 -0.120 0.000 1.166 296 L CA 0.304 55.050 54.840 -0.158 0.000 0.880 296 L CB 0.093 42.025 42.059 -0.212 0.000 1.142 296 L HN 0.367 nan 8.230 nan 0.000 0.473 297 L N 3.801 124.888 121.223 -0.226 0.000 2.400 297 L HA 0.392 4.731 4.340 -0.001 0.000 0.264 297 L C 0.494 177.282 176.870 -0.137 0.000 1.061 297 L CA -1.074 53.693 54.840 -0.122 0.000 0.799 297 L CB 0.694 42.696 42.059 -0.094 0.000 1.240 297 L HN 0.605 nan 8.230 nan 0.000 0.461 298 N N 0.524 119.177 118.700 -0.079 0.000 2.357 298 N HA 0.118 4.857 4.740 -0.001 0.000 0.257 298 N C -0.586 174.871 175.510 -0.089 0.000 1.250 298 N CA 0.102 53.112 53.050 -0.067 0.000 0.862 298 N CB 0.114 38.578 38.487 -0.039 0.000 1.066 298 N HN 0.742 nan 8.380 nan 0.000 0.468 299 C N -0.055 119.192 119.300 -0.089 0.000 3.263 299 C HA 0.712 5.171 4.460 -0.001 0.000 0.369 299 C C 1.471 176.421 174.990 -0.067 0.000 1.634 299 C CA -0.158 58.806 59.018 -0.090 0.000 1.143 299 C CB 0.651 28.308 27.740 -0.139 0.000 1.910 299 C HN 0.564 nan 8.230 nan 0.000 0.425 300 A N -0.115 122.670 122.820 -0.057 0.000 2.067 300 A HA 0.267 4.586 4.320 -0.001 0.000 0.219 300 A C 0.802 178.365 177.584 -0.034 0.000 1.158 300 A CA 1.455 53.468 52.037 -0.040 0.000 0.661 300 A CB -0.549 18.431 19.000 -0.034 0.000 0.801 300 A HN 1.193 nan 8.150 nan 0.000 0.452 301 L N 0.449 121.642 121.223 -0.049 0.000 2.290 301 L HA 0.293 4.633 4.340 -0.001 0.000 0.284 301 L C 0.330 177.188 176.870 -0.020 0.000 1.078 301 L CA -0.479 54.340 54.840 -0.035 0.000 0.815 301 L CB 0.582 42.594 42.059 -0.079 0.000 1.162 301 L HN 0.364 nan 8.230 nan 0.000 0.435 302 E N 2.289 122.498 120.200 0.015 0.000 2.491 302 E HA -0.053 4.296 4.350 -0.001 0.000 0.250 302 E C 0.957 177.597 176.600 0.066 0.000 1.061 302 E CA 0.508 56.927 56.400 0.032 0.000 0.942 302 E CB 0.645 30.368 29.700 0.038 0.000 0.957 302 E HN 0.867 nan 8.360 nan 0.000 0.480 303 S N 2.264 117.998 115.700 0.057 0.000 2.399 303 S HA -0.225 4.245 4.470 -0.001 0.000 0.231 303 S C 1.865 176.559 174.600 0.158 0.000 1.022 303 S CA 1.274 59.535 58.200 0.103 0.000 0.983 303 S CB -0.281 62.959 63.200 0.067 0.000 0.803 303 S HN 0.548 nan 8.310 nan 0.000 0.480 304 S N 1.878 117.645 115.700 0.112 0.000 2.469 304 S HA -0.098 4.371 4.470 -0.001 0.000 0.238 304 S C 1.807 176.484 174.600 0.128 0.000 0.998 304 S CA 1.210 59.474 58.200 0.107 0.000 0.957 304 S CB -1.288 61.956 63.200 0.073 0.000 0.764 304 S HN 0.842 nan 8.310 nan 0.000 0.514 305 T N -3.481 111.167 114.554 0.156 0.000 3.107 305 T HA 0.105 4.455 4.350 -0.001 0.000 0.249 305 T C 0.245 175.121 174.700 0.293 0.000 1.096 305 T CA -0.570 61.634 62.100 0.174 0.000 1.012 305 T CB -0.477 68.468 68.868 0.129 0.000 0.977 305 T HN 0.610 nan 8.240 nan 0.000 0.527 306 W N 3.183 124.530 121.300 0.079 0.000 2.360 306 W HA 0.477 5.137 4.660 -0.001 0.000 0.344 306 W C -0.971 175.569 176.519 0.035 0.000 1.025 306 W CA -0.992 56.406 57.345 0.089 0.000 1.480 306 W CB 0.260 29.771 29.460 0.085 0.000 1.350 306 W HN 0.131 nan 8.180 nan 0.000 0.382 307 R N 3.887 124.276 120.500 -0.185 0.000 2.744 307 R HA 0.253 4.592 4.340 -0.001 0.000 0.279 307 R C -1.345 174.735 176.300 -0.366 0.000 0.977 307 R CA -1.144 54.837 56.100 -0.199 0.000 0.906 307 R CB 1.862 32.209 30.300 0.078 0.000 1.197 307 R HN 0.192 nan 8.270 nan 0.000 0.463 308 Y N 2.524 122.680 120.300 -0.239 0.000 2.569 308 Y HA -0.110 4.440 4.550 -0.001 0.000 0.332 308 Y C 1.830 177.569 175.900 -0.268 0.000 1.120 308 Y CA 0.335 58.260 58.100 -0.291 0.000 1.416 308 Y CB 0.423 38.757 38.460 -0.211 0.000 1.210 308 Y HN 0.548 nan 8.280 nan 0.000 0.528 309 Q N 2.588 122.187 119.800 -0.336 0.000 2.124 309 Q HA -0.214 4.126 4.340 -0.001 0.000 0.202 309 Q C 0.963 176.807 176.000 -0.260 0.000 0.977 309 Q CA 2.042 57.498 55.803 -0.577 0.000 0.850 309 Q CB 0.248 28.173 28.738 -1.355 0.000 0.901 309 Q HN 0.875 nan 8.270 nan 0.000 0.429 310 E N -0.372 119.716 120.200 -0.185 0.000 2.106 310 E HA -0.102 4.247 4.350 -0.001 0.000 0.192 310 E C 1.856 178.421 176.600 -0.059 0.000 0.984 310 E CA 1.944 58.273 56.400 -0.119 0.000 0.806 310 E CB 0.018 29.650 29.700 -0.114 0.000 0.750 310 E HN 0.617 nan 8.360 nan 0.000 0.458 311 T N -2.989 111.549 114.554 -0.026 0.000 3.014 311 T HA 0.102 4.452 4.350 -0.001 0.000 0.250 311 T C 0.852 175.577 174.700 0.041 0.000 1.060 311 T CA 0.280 62.382 62.100 0.004 0.000 1.040 311 T CB 0.112 68.979 68.868 -0.001 0.000 0.971 311 T HN 0.013 nan 8.240 nan 0.000 0.497 312 N N 1.233 119.970 118.700 0.061 0.000 2.741 312 N HA -0.152 4.588 4.740 -0.001 0.000 0.251 312 N C -0.042 175.523 175.510 0.093 0.000 1.112 312 N CA 0.663 53.769 53.050 0.093 0.000 0.750 312 N CB -1.531 37.013 38.487 0.095 0.000 1.119 312 N HN 0.955 nan 8.380 nan 0.000 0.561 313 A N -0.491 122.394 122.820 0.109 0.000 2.302 313 A HA 0.589 4.909 4.320 -0.001 0.000 0.285 313 A C 0.927 178.568 177.584 0.094 0.000 1.105 313 A CA -0.084 52.024 52.037 0.119 0.000 0.816 313 A CB 0.717 19.808 19.000 0.151 0.000 1.067 313 A HN 0.805 nan 8.150 nan 0.000 0.489 314 V N -0.549 119.406 119.914 0.068 0.000 2.901 314 V HA 0.381 4.501 4.120 -0.001 0.000 0.307 314 V C 0.856 176.877 176.094 -0.122 0.000 1.084 314 V CA 0.034 62.339 62.300 0.009 0.000 1.184 314 V CB 0.074 31.938 31.823 0.068 0.000 0.941 314 V HN 1.480 nan 8.190 nan 0.000 0.493 315 A N 4.320 126.906 122.820 -0.390 0.000 3.048 315 A HA 0.512 4.832 4.320 -0.001 0.000 0.264 315 A C 0.936 178.347 177.584 -0.288 0.000 1.796 315 A CA 0.273 51.742 52.037 -0.948 0.000 1.445 315 A CB -1.473 16.743 19.000 -1.307 0.000 1.074 315 A HN 1.480 nan 8.150 nan 0.000 0.621 316 S N 0.581 116.284 115.700 0.005 0.000 2.610 316 S HA 0.369 4.839 4.470 -0.001 0.000 0.273 316 S C 0.388 175.120 174.600 0.220 0.000 1.274 316 S CA -0.327 57.965 58.200 0.153 0.000 1.023 316 S CB 0.096 63.391 63.200 0.159 0.000 0.962 316 S HN 0.700 nan 8.310 nan 0.000 0.523 317 N N -0.340 118.481 118.700 0.203 0.000 2.727 317 N HA -0.182 4.557 4.740 -0.001 0.000 0.249 317 N C 0.009 175.652 175.510 0.221 0.000 1.048 317 N CA 0.493 53.659 53.050 0.195 0.000 0.714 317 N CB -1.347 37.238 38.487 0.163 0.000 0.959 317 N HN 0.915 nan 8.380 nan 0.000 0.544 318 A N 0.156 123.111 122.820 0.224 0.000 3.117 318 A HA 0.243 4.563 4.320 -0.001 0.000 0.255 318 A C 1.476 179.186 177.584 0.211 0.000 1.583 318 A CA -0.280 51.915 52.037 0.264 0.000 1.234 318 A CB -0.139 18.923 19.000 0.103 0.000 1.076 318 A HN 0.387 nan 8.150 nan 0.000 0.653 319 L N 0.896 122.203 121.223 0.139 0.000 2.079 319 L HA -0.140 4.199 4.340 -0.001 0.000 0.210 319 L C 2.562 179.424 176.870 -0.013 0.000 1.081 319 L CA 2.936 57.785 54.840 0.014 0.000 0.752 319 L CB -0.651 41.437 42.059 0.047 0.000 0.896 319 L HN 0.612 nan 8.230 nan 0.000 0.433 320 T N -4.449 110.153 114.554 0.080 0.000 3.160 320 T HA -0.025 4.325 4.350 -0.001 0.000 0.257 320 T C 1.255 175.895 174.700 -0.099 0.000 1.147 320 T CA 0.478 62.565 62.100 -0.022 0.000 1.064 320 T CB -0.761 68.070 68.868 -0.062 0.000 0.949 320 T HN 0.284 nan 8.240 nan 0.000 0.526 321 F N 0.506 120.457 119.950 0.002 0.000 2.721 321 F HA 0.470 4.996 4.527 -0.001 0.000 0.301 321 F C 1.142 177.001 175.800 0.098 0.000 1.096 321 F CA -0.702 57.351 58.000 0.087 0.000 1.308 321 F CB 0.088 39.170 39.000 0.137 0.000 1.086 321 F HN 0.103 nan 8.300 nan 0.000 0.587 322 M N 1.665 121.246 119.600 -0.031 0.000 2.242 322 M HA 0.224 4.703 4.480 -0.001 0.000 0.344 322 M C -2.393 173.822 176.300 -0.142 0.000 1.140 322 M CA -2.464 52.607 55.300 -0.382 0.000 1.160 322 M CB -0.191 31.736 32.600 -1.122 0.000 1.491 322 M HN -0.279 nan 8.290 nan 0.000 0.459 323 P HA 0.006 nan 4.420 nan 0.000 0.267 323 P C -0.170 177.270 177.300 0.233 0.000 1.209 323 P CA -0.087 62.990 63.100 -0.039 0.000 0.763 323 P CB 0.075 31.505 31.700 -0.451 0.000 0.816 324 N N 2.505 121.411 118.700 0.344 0.000 2.411 324 N HA -0.065 4.674 4.740 -0.001 0.000 0.261 324 N C 1.013 176.676 175.510 0.256 0.000 1.248 324 N CA 0.532 53.717 53.050 0.225 0.000 0.885 324 N CB 0.571 39.112 38.487 0.090 0.000 1.062 324 N HN 0.322 nan 8.380 nan 0.000 0.471 325 S N 1.788 117.641 115.700 0.254 0.000 2.522 325 S HA -0.039 4.431 4.470 -0.001 0.000 0.227 325 S C 1.447 176.093 174.600 0.077 0.000 0.986 325 S CA 0.622 58.931 58.200 0.183 0.000 0.929 325 S CB 0.085 63.369 63.200 0.141 0.000 0.769 325 S HN 0.583 nan 8.310 nan 0.000 0.529 326 T N 2.025 116.601 114.554 0.036 0.000 2.894 326 T HA 0.108 4.457 4.350 -0.001 0.000 0.258 326 T C 1.850 176.502 174.700 -0.080 0.000 1.043 326 T CA 1.062 63.153 62.100 -0.016 0.000 1.141 326 T CB -0.294 68.562 68.868 -0.020 0.000 0.873 326 T HN 0.287 nan 8.240 nan 0.000 0.449 327 V N 0.036 119.840 119.914 -0.182 0.000 2.379 327 V HA -0.035 4.084 4.120 -0.001 0.000 0.245 327 V C 0.357 176.147 176.094 -0.507 0.000 1.044 327 V CA 1.155 63.195 62.300 -0.433 0.000 1.036 327 V CB -0.525 30.870 31.823 -0.713 0.000 0.664 327 V HN 0.527 nan 8.190 nan 0.000 0.453 328 Y N -0.009 120.324 120.300 0.056 0.000 2.837 328 Y HA 0.501 5.051 4.550 -0.000 0.000 0.356 328 Y C -2.627 173.306 175.900 0.055 0.000 1.035 328 Y CA -3.694 54.450 58.100 0.074 0.000 1.165 328 Y CB -0.180 38.339 38.460 0.099 0.000 1.147 328 Y HN 0.179 nan 8.280 nan 0.000 0.628 329 P HA 0.072 nan 4.420 nan 0.000 0.269 329 P C 0.044 177.380 177.300 0.061 0.000 1.209 329 P CA -0.233 62.908 63.100 0.068 0.000 0.776 329 P CB 0.713 32.434 31.700 0.035 0.000 0.876 330 R N 3.158 123.667 120.500 0.016 0.000 2.538 330 R HA -0.025 4.315 4.340 -0.001 0.000 0.282 330 R C 0.606 176.903 176.300 -0.005 0.000 1.009 330 R CA 0.472 56.566 56.100 -0.010 0.000 1.063 330 R CB -0.520 29.747 30.300 -0.054 0.000 0.945 330 R HN 0.540 nan 8.270 nan 0.000 0.414 331 N N 0.627 119.322 118.700 -0.008 0.000 2.800 331 N HA -0.203 4.537 4.740 -0.001 0.000 0.250 331 N C -0.496 175.013 175.510 -0.002 0.000 1.078 331 N CA 1.097 54.138 53.050 -0.014 0.000 0.804 331 N CB -0.616 37.858 38.487 -0.022 0.000 1.135 331 N HN 0.587 nan 8.380 nan 0.000 0.565 332 K N 1.554 121.967 120.400 0.021 0.000 2.368 332 K HA 0.148 4.467 4.320 -0.001 0.000 0.282 332 K C -0.245 176.369 176.600 0.025 0.000 1.035 332 K CA 0.126 56.431 56.287 0.030 0.000 0.973 332 K CB 0.502 33.039 32.500 0.062 0.000 0.957 332 K HN -0.036 nan 8.250 nan 0.000 0.474 333 T N 2.862 117.421 114.554 0.008 0.000 2.867 333 T HA 0.096 4.446 4.350 -0.001 0.000 0.297 333 T C 0.087 174.797 174.700 0.017 0.000 0.989 333 T CA -0.204 61.893 62.100 -0.006 0.000 1.159 333 T CB 0.846 69.700 68.868 -0.022 0.000 0.928 333 T HN 0.649 nan 8.240 nan 0.000 0.538 334 A N 2.976 125.803 122.820 0.011 0.000 2.322 334 A HA 0.362 4.681 4.320 -0.001 0.000 0.269 334 A C 0.139 177.758 177.584 0.057 0.000 1.094 334 A CA -0.576 51.494 52.037 0.054 0.000 0.807 334 A CB -0.145 18.857 19.000 0.003 0.000 1.047 334 A HN 0.946 nan 8.150 nan 0.000 0.487 335 H N 1.696 120.788 119.070 0.037 0.000 3.167 335 H HA 0.126 4.681 4.556 -0.001 0.000 0.306 335 H C -1.709 173.621 175.328 0.005 0.000 0.965 335 H CA 0.116 56.181 56.048 0.029 0.000 1.408 335 H CB 0.410 30.202 29.762 0.050 0.000 1.406 335 H HN 0.367 nan 8.280 nan 0.000 0.576 336 P HA 0.180 nan 4.420 nan 0.000 0.256 336 P C -0.288 177.044 177.300 0.053 0.000 1.688 336 P CA 0.164 63.256 63.100 -0.013 0.000 1.162 336 P CB 0.258 31.921 31.700 -0.062 0.000 1.870 337 G N 2.048 110.882 108.800 0.057 0.000 2.495 337 G HA2 0.485 4.445 3.960 -0.001 0.000 0.294 337 G HA3 0.485 4.445 3.960 -0.001 0.000 0.294 337 G C -1.562 173.345 174.900 0.012 0.000 1.397 337 G CA -0.809 44.321 45.100 0.051 0.000 0.790 337 G HN 0.534 nan 8.290 nan 0.000 0.486 338 N N -2.200 116.509 118.700 0.014 0.000 3.344 338 N HA 0.604 5.343 4.740 -0.001 0.000 0.296 338 N C -1.200 174.337 175.510 0.046 0.000 1.571 338 N CA -0.934 52.112 53.050 -0.007 0.000 0.844 338 N CB 1.540 40.001 38.487 -0.044 0.000 1.718 338 N HN 0.416 nan 8.380 nan 0.000 0.589 339 M N 1.304 120.953 119.600 0.082 0.000 2.311 339 M HA 0.390 4.870 4.480 -0.001 0.000 0.325 339 M C -0.834 175.553 176.300 0.144 0.000 1.061 339 M CA -0.757 54.624 55.300 0.135 0.000 0.957 339 M CB 1.387 34.118 32.600 0.219 0.000 1.646 339 M HN 0.475 nan 8.290 nan 0.000 0.434 340 L N 5.016 126.306 121.223 0.112 0.000 2.315 340 L HA 0.277 4.617 4.340 -0.001 0.000 0.283 340 L C 1.191 178.124 176.870 0.105 0.000 1.089 340 L CA 0.374 55.276 54.840 0.105 0.000 0.833 340 L CB 0.328 42.433 42.059 0.077 0.000 1.170 340 L HN 0.823 nan 8.230 nan 0.000 0.442 341 I N 0.297 120.937 120.570 0.118 0.000 3.956 341 I HA 0.284 4.454 4.170 -0.001 0.000 0.333 341 I C 0.428 176.583 176.117 0.064 0.000 1.302 341 I CA -0.009 61.342 61.300 0.085 0.000 1.122 341 I CB 0.451 38.500 38.000 0.082 0.000 1.013 341 I HN 0.631 nan 8.210 nan 0.000 0.405 342 Q N 2.133 121.975 119.800 0.070 0.000 2.527 342 Q HA 0.605 4.945 4.340 -0.001 0.000 0.280 342 Q C -1.710 174.322 176.000 0.053 0.000 0.977 342 Q CA -0.835 55.000 55.803 0.053 0.000 0.837 342 Q CB 3.070 31.838 28.738 0.050 0.000 1.454 342 Q HN 0.441 nan 8.270 nan 0.000 0.387 343 I N -1.535 119.060 120.570 0.042 0.000 2.892 343 I HA 0.671 4.841 4.170 -0.001 0.000 0.306 343 I C -0.551 175.585 176.117 0.033 0.000 1.078 343 I CA -0.894 60.430 61.300 0.039 0.000 1.032 343 I CB 2.385 40.406 38.000 0.035 0.000 1.229 343 I HN 0.646 nan 8.210 nan 0.000 0.435 344 S N 1.925 117.644 115.700 0.032 0.000 3.527 344 S HA -0.092 4.377 4.470 -0.001 0.000 0.409 344 S C -1.872 172.745 174.600 0.028 0.000 0.900 344 S CA 0.022 58.238 58.200 0.028 0.000 1.320 344 S CB -2.078 61.136 63.200 0.023 0.000 0.915 344 S HN 0.829 nan 8.310 nan 0.000 0.575 345 P HA 0.482 nan 4.420 nan 0.000 0.282 345 P C -0.304 177.024 177.300 0.046 0.000 1.259 345 P CA -0.761 62.362 63.100 0.038 0.000 0.826 345 P CB 0.600 32.323 31.700 0.038 0.000 1.064 346 N N 0.660 119.390 118.700 0.050 0.000 2.513 346 N HA 0.274 5.013 4.740 -0.001 0.000 0.268 346 N C -0.269 175.289 175.510 0.079 0.000 1.180 346 N CA 0.234 53.320 53.050 0.061 0.000 0.948 346 N CB -0.053 38.468 38.487 0.058 0.000 1.083 346 N HN 0.331 nan 8.380 nan 0.000 0.455 347 I N 0.608 121.235 120.570 0.095 0.000 2.499 347 I HA 0.288 4.457 4.170 -0.001 0.000 0.288 347 I C 0.074 176.287 176.117 0.160 0.000 1.048 347 I CA -0.824 60.557 61.300 0.135 0.000 1.062 347 I CB 1.988 40.068 38.000 0.134 0.000 1.238 347 I HN 0.447 nan 8.210 nan 0.000 0.426 348 T N 2.128 116.793 114.554 0.184 0.000 2.945 348 T HA 0.744 5.093 4.350 -0.001 0.000 0.286 348 T C -0.860 173.990 174.700 0.248 0.000 1.025 348 T CA -0.706 61.500 62.100 0.178 0.000 1.039 348 T CB 2.365 71.298 68.868 0.109 0.000 1.068 348 T HN 0.376 nan 8.240 nan 0.000 0.497 349 F N 1.204 121.156 119.950 0.002 0.000 2.591 349 F HA 0.657 5.184 4.527 -0.000 0.000 0.309 349 F C -0.961 174.743 175.800 -0.159 0.000 1.098 349 F CA -0.339 57.580 58.000 -0.136 0.000 0.937 349 F CB 2.022 40.958 39.000 -0.106 0.000 1.250 349 F HN 1.037 nan 8.300 nan 0.000 0.447 350 S N 4.332 119.313 115.700 -1.198 0.000 2.564 350 S HA 0.817 5.287 4.470 -0.001 0.000 0.274 350 S C -2.074 171.706 174.600 -1.367 0.000 1.124 350 S CA -0.821 56.765 58.200 -1.022 0.000 0.869 350 S CB 1.510 64.407 63.200 -0.505 0.000 1.105 350 S HN 1.133 nan 8.310 nan 0.000 0.472 351 V N 2.107 121.436 119.914 -0.975 0.000 2.588 351 V HA 0.827 4.946 4.120 -0.001 0.000 0.304 351 V C -0.711 174.844 176.094 -0.898 0.000 1.042 351 V CA -0.370 61.339 62.300 -0.985 0.000 0.877 351 V CB 1.468 32.686 31.823 -1.008 0.000 0.996 351 V HN 1.456 nan 8.190 nan 0.000 0.425 352 V N 5.330 124.724 119.914 -0.867 0.000 2.555 352 V HA 0.711 4.831 4.120 -0.001 0.000 0.302 352 V C -1.389 174.252 176.094 -0.755 0.000 1.038 352 V CA -0.589 61.310 62.300 -0.667 0.000 0.887 352 V CB 1.585 33.185 31.823 -0.372 0.000 0.991 352 V HN 0.761 nan 8.190 nan 0.000 0.434 353 Y N 3.791 123.915 120.300 -0.293 0.000 2.342 353 Y HA 0.564 5.113 4.550 -0.001 0.000 0.334 353 Y C 1.034 176.824 175.900 -0.184 0.000 1.067 353 Y CA -0.698 57.199 58.100 -0.340 0.000 1.128 353 Y CB 1.124 39.221 38.460 -0.605 0.000 1.200 353 Y HN 0.857 nan 8.280 nan 0.000 0.464 354 N N 0.840 119.525 118.700 -0.025 0.000 2.735 354 N HA -0.251 4.489 4.740 -0.001 0.000 0.248 354 N C -0.318 175.173 175.510 -0.031 0.000 1.083 354 N CA 0.942 53.990 53.050 -0.003 0.000 0.703 354 N CB -0.998 37.531 38.487 0.070 0.000 1.005 354 N HN 0.850 nan 8.380 nan 0.000 0.550 355 E N 0.641 120.799 120.200 -0.070 0.000 1.852 355 E HA 0.402 4.752 4.350 -0.001 0.000 0.276 355 E C -0.193 176.367 176.600 -0.067 0.000 1.163 355 E CA -0.016 56.340 56.400 -0.072 0.000 1.117 355 E CB -0.026 29.612 29.700 -0.102 0.000 1.124 355 E HN 0.433 nan 8.360 nan 0.000 0.458 356 I N 2.083 122.619 120.570 -0.057 0.000 2.800 356 I HA 0.100 4.269 4.170 -0.001 0.000 0.294 356 I C -0.172 175.909 176.117 -0.059 0.000 1.538 356 I CA -0.690 60.576 61.300 -0.056 0.000 1.010 356 I CB 1.798 39.766 38.000 -0.053 0.000 1.381 356 I HN 0.166 nan 8.210 nan 0.000 0.462 357 N N 2.233 120.901 118.700 -0.053 0.000 2.416 357 N HA 0.112 4.851 4.740 -0.001 0.000 0.177 357 N C -0.508 174.963 175.510 -0.065 0.000 1.036 357 N CA 0.475 53.493 53.050 -0.052 0.000 0.901 357 N CB 0.285 38.748 38.487 -0.040 0.000 0.976 357 N HN 0.443 nan 8.380 nan 0.000 0.444 358 S N -1.617 114.038 115.700 -0.075 0.000 2.546 358 S HA 0.645 5.115 4.470 -0.001 0.000 0.274 358 S C 0.477 175.000 174.600 -0.128 0.000 1.121 358 S CA -0.334 57.809 58.200 -0.094 0.000 0.887 358 S CB 2.349 65.516 63.200 -0.054 0.000 1.094 358 S HN 0.474 nan 8.310 nan 0.000 0.474 359 G N 1.446 110.113 108.800 -0.222 0.000 2.527 359 G HA2 -0.214 3.746 3.960 -0.001 0.000 0.268 359 G HA3 -0.214 3.746 3.960 -0.001 0.000 0.268 359 G C -1.227 173.322 174.900 -0.584 0.000 1.175 359 G CA 0.365 45.279 45.100 -0.311 0.000 0.962 359 G HN 0.731 nan 8.290 nan 0.000 0.560 360 Y N -0.018 120.323 120.300 0.068 0.000 2.609 360 Y HA 0.746 5.295 4.550 -0.001 0.000 0.342 360 Y C 0.601 176.535 175.900 0.057 0.000 1.058 360 Y CA -0.074 58.036 58.100 0.016 0.000 1.055 360 Y CB 2.075 40.502 38.460 -0.056 0.000 1.292 360 Y HN 1.558 nan 8.280 nan 0.000 0.476 361 A N 0.726 123.593 122.820 0.078 0.000 2.608 361 A HA 0.805 5.125 4.320 -0.001 0.000 0.292 361 A C -2.339 175.067 177.584 -0.296 0.000 1.066 361 A CA -0.737 51.294 52.037 -0.012 0.000 0.676 361 A CB 0.824 19.800 19.000 -0.040 0.000 1.277 361 A HN 0.471 nan 8.150 nan 0.000 0.413 362 F N 0.543 120.468 119.950 -0.041 0.000 2.469 362 F HA 0.661 5.188 4.527 -0.000 0.000 0.332 362 F C 0.508 175.947 175.800 -0.601 0.000 1.103 362 F CA -0.259 57.465 58.000 -0.459 0.000 0.979 362 F CB 2.713 41.350 39.000 -0.605 0.000 1.137 362 F HN 0.372 nan 8.300 nan 0.000 0.463 363 T N 4.089 118.287 114.554 -0.592 0.000 2.833 363 T HA 0.515 4.865 4.350 -0.001 0.000 0.297 363 T C -0.897 173.361 174.700 -0.737 0.000 1.015 363 T CA -0.461 61.337 62.100 -0.503 0.000 0.963 363 T CB 0.140 68.814 68.868 -0.324 0.000 0.955 363 T HN 0.126 nan 8.240 nan 0.000 0.449 364 F N 2.375 122.102 119.950 -0.371 0.000 2.422 364 F HA 0.638 5.165 4.527 -0.000 0.000 0.333 364 F C 0.619 176.011 175.800 -0.681 0.000 1.095 364 F CA -0.973 56.609 58.000 -0.696 0.000 1.038 364 F CB 1.380 39.961 39.000 -0.699 0.000 1.156 364 F HN 0.235 nan 8.300 nan 0.000 0.483 365 K N 3.539 123.510 120.400 -0.714 0.000 2.482 365 K HA 0.370 4.689 4.320 -0.001 0.000 0.251 365 K C -1.890 174.476 176.600 -0.391 0.000 0.936 365 K CA -0.571 55.488 56.287 -0.380 0.000 0.791 365 K CB 1.631 33.976 32.500 -0.257 0.000 1.213 365 K HN 0.653 nan 8.250 nan 0.000 0.428 366 W N 2.159 123.560 121.300 0.168 0.000 2.761 366 W HA 0.240 4.900 4.660 -0.000 0.000 0.340 366 W C 0.278 176.925 176.519 0.212 0.000 1.072 366 W CA -0.860 56.646 57.345 0.267 0.000 1.215 366 W CB 1.977 31.707 29.460 0.451 0.000 1.420 366 W HN 0.689 nan 8.180 nan 0.000 0.519 367 S N 1.417 117.364 115.700 0.411 0.000 2.600 367 S HA 0.765 5.234 4.470 -0.001 0.000 0.265 367 S C -0.258 174.563 174.600 0.367 0.000 1.325 367 S CA -0.451 57.926 58.200 0.295 0.000 1.002 367 S CB 1.783 65.101 63.200 0.198 0.000 0.921 367 S HN 0.599 nan 8.310 nan 0.000 0.554 368 A N 0.473 123.451 122.820 0.263 0.000 2.539 368 A HA 0.665 4.985 4.320 -0.001 0.000 0.296 368 A C -0.820 176.851 177.584 0.145 0.000 1.073 368 A CA -0.787 51.408 52.037 0.263 0.000 0.700 368 A CB 1.322 20.485 19.000 0.271 0.000 1.296 368 A HN 0.899 nan 8.150 nan 0.000 0.405 369 E N 1.796 122.059 120.200 0.106 0.000 2.081 369 E HA 0.425 4.775 4.350 -0.001 0.000 0.276 369 E C -2.510 174.111 176.600 0.034 0.000 0.950 369 E CA -2.094 54.341 56.400 0.058 0.000 0.776 369 E CB 0.792 30.513 29.700 0.035 0.000 1.094 369 E HN 0.315 nan 8.360 nan 0.000 0.402 370 P HA 0.027 nan 4.420 nan 0.000 0.264 370 P C 0.462 177.758 177.300 -0.007 0.000 1.183 370 P CA 0.892 64.000 63.100 0.013 0.000 0.763 370 P CB 0.719 32.440 31.700 0.035 0.000 0.807 371 G N 1.269 110.041 108.800 -0.047 0.000 2.199 371 G HA2 -0.215 3.745 3.960 -0.001 0.000 0.254 371 G HA3 -0.215 3.745 3.960 -0.001 0.000 0.254 371 G C 0.078 174.947 174.900 -0.053 0.000 0.982 371 G CA -0.077 44.993 45.100 -0.050 0.000 0.632 371 G HN 0.547 nan 8.290 nan 0.000 0.529 372 K N 0.733 121.101 120.400 -0.053 0.000 2.281 372 K HA 0.538 4.858 4.320 -0.001 0.000 0.242 372 K C -2.782 173.761 176.600 -0.095 0.000 0.971 372 K CA -2.063 54.187 56.287 -0.062 0.000 0.834 372 K CB 2.538 35.007 32.500 -0.052 0.000 1.181 372 K HN -0.039 nan 8.250 nan 0.000 0.435 373 P HA 0.004 nan 4.420 nan 0.000 0.269 373 P C -0.710 176.384 177.300 -0.344 0.000 1.209 373 P CA -0.104 62.874 63.100 -0.202 0.000 0.776 373 P CB 0.239 31.824 31.700 -0.192 0.000 0.876 374 F N 4.521 124.277 119.950 -0.324 0.000 2.413 374 F HA 0.274 4.801 4.527 -0.000 0.000 0.359 374 F C 0.073 175.696 175.800 -0.294 0.000 1.122 374 F CA -0.146 57.678 58.000 -0.293 0.000 1.160 374 F CB -0.250 38.648 39.000 -0.170 0.000 1.146 374 F HN 0.372 nan 8.300 nan 0.000 0.514 375 H N 4.645 123.369 119.070 -0.577 0.000 2.733 375 H HA 0.391 4.946 4.556 -0.001 0.000 0.230 375 H C -3.101 171.919 175.328 -0.514 0.000 1.402 375 H CA -2.510 53.211 56.048 -0.546 0.000 1.464 375 H CB -0.830 28.773 29.762 -0.266 0.000 1.877 375 H HN 0.269 nan 8.280 nan 0.000 0.593 376 P HA 0.214 nan 4.420 nan 0.000 0.272 376 P C -2.421 174.775 177.300 -0.173 0.000 1.230 376 P CA -1.246 61.655 63.100 -0.332 0.000 0.788 376 P CB 0.467 31.930 31.700 -0.396 0.000 0.949 377 P HA 0.079 nan 4.420 nan 0.000 0.270 377 P C -0.219 177.049 177.300 -0.053 0.000 1.223 377 P CA 0.104 63.175 63.100 -0.049 0.000 0.785 377 P CB -0.103 31.588 31.700 -0.014 0.000 0.923 378 T N 1.044 115.564 114.554 -0.057 0.000 2.946 378 T HA 0.332 4.681 4.350 -0.001 0.000 0.311 378 T C 0.307 174.943 174.700 -0.107 0.000 1.063 378 T CA 0.362 62.422 62.100 -0.065 0.000 1.139 378 T CB -0.033 68.809 68.868 -0.042 0.000 0.994 378 T HN 0.485 nan 8.240 nan 0.000 0.547 379 A N 2.940 125.640 122.820 -0.200 0.000 2.350 379 A HA 0.719 5.039 4.320 -0.001 0.000 0.324 379 A C -0.510 176.999 177.584 -0.125 0.000 1.118 379 A CA -0.706 51.121 52.037 -0.350 0.000 0.783 379 A CB 1.160 19.431 19.000 -1.214 0.000 1.236 379 A HN 0.665 nan 8.150 nan 0.000 0.457 380 V N 2.300 122.204 119.914 -0.017 0.000 2.513 380 V HA 0.750 4.870 4.120 -0.001 0.000 0.299 380 V C -0.488 175.765 176.094 0.264 0.000 1.035 380 V CA -0.282 62.057 62.300 0.064 0.000 0.889 380 V CB 0.712 32.535 31.823 0.001 0.000 0.988 380 V HN 0.925 nan 8.190 nan 0.000 0.440 381 F N 2.405 122.427 119.950 0.120 0.000 2.715 381 F HA 0.941 5.468 4.527 -0.001 0.000 0.318 381 F C -0.521 175.406 175.800 0.211 0.000 1.141 381 F CA -1.136 57.000 58.000 0.228 0.000 0.950 381 F CB 1.605 40.837 39.000 0.387 0.000 1.374 381 F HN 0.729 nan 8.300 nan 0.000 0.477 382 C N 0.912 120.452 119.300 0.399 0.000 3.241 382 C HA 0.876 5.336 4.460 -0.001 0.000 0.348 382 C C -1.652 173.548 174.990 0.349 0.000 1.180 382 C CA -0.929 58.201 59.018 0.188 0.000 1.273 382 C CB 0.710 28.396 27.740 -0.089 0.000 1.620 382 C HN 1.494 nan 8.230 nan 0.000 0.510 383 Y N 0.874 121.274 120.300 0.166 0.000 2.655 383 Y HA 0.872 5.421 4.550 -0.001 0.000 0.336 383 Y C -1.021 175.020 175.900 0.235 0.000 1.154 383 Y CA -1.847 56.336 58.100 0.139 0.000 1.055 383 Y CB 0.729 38.995 38.460 -0.323 0.000 1.295 383 Y HN 0.710 nan 8.280 nan 0.000 0.465 384 I N 2.867 123.705 120.570 0.446 0.000 2.365 384 I HA 0.260 4.430 4.170 -0.001 0.000 0.291 384 I C 0.436 176.725 176.117 0.287 0.000 1.004 384 I CA -0.303 61.141 61.300 0.240 0.000 1.311 384 I CB 1.608 39.680 38.000 0.120 0.000 1.401 384 I HN 0.911 nan 8.210 nan 0.000 0.491 385 T N 2.866 117.468 114.554 0.079 0.000 2.902 385 T HA 0.335 4.685 4.350 -0.001 0.000 0.280 385 T C 0.248 174.969 174.700 0.035 0.000 0.992 385 T CA -0.815 61.336 62.100 0.086 0.000 1.015 385 T CB 1.668 70.502 68.868 -0.057 0.000 1.044 385 T HN 0.373 nan 8.240 nan 0.000 0.520 386 E N 1.622 121.828 120.200 0.011 0.000 2.437 386 E HA 0.125 4.475 4.350 -0.001 0.000 0.263 386 E C 0.202 176.784 176.600 -0.029 0.000 1.030 386 E CA 0.004 56.400 56.400 -0.007 0.000 0.934 386 E CB 0.558 30.220 29.700 -0.063 0.000 0.943 386 E HN 0.573 nan 8.360 nan 0.000 0.444 387 Q N 0.000 119.791 119.800 -0.015 0.000 2.315 387 Q HA 0.000 4.340 4.340 -0.001 0.000 0.214 387 Q CA 0.000 55.787 55.803 -0.027 0.000 1.022 387 Q CB 0.000 28.724 28.738 -0.024 0.000 1.108 387 Q HN 0.000 nan 8.270 nan 0.000 0.481