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 1g9s_1_B DATA FIRST_RESID 305 DATA SEQUENCE MKHTVEVMIP EAEIKARIAE LGRQITERYK DSGSDMVLVG LLRGSFMFMA DATA SEQUENCE DLCREVQVSH EVDFMTASSX XXXXXXXRDL KILKDLDEDI RGKDVLIVED DATA SEQUENCE IIDSGNTLSK VREILSLREP KSLAICTLLD KPSRREVNVP VEFIGFSIPD DATA SEQUENCE EFVVGYGIDY AQRYRHLPYI GKVILLD 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 305 M HA 0.000 nan 4.480 nan 0.000 0.227 305 M C 0.000 176.436 176.300 0.227 0.000 1.140 305 M CA 0.000 55.474 55.300 0.290 0.000 0.988 305 M CB 0.000 32.725 32.600 0.208 0.000 1.302 306 K N 1.415 121.882 120.400 0.112 0.000 2.339 306 K HA 0.570 4.890 4.320 -0.000 0.000 0.286 306 K C -0.733 175.896 176.600 0.047 0.000 1.050 306 K CA 0.717 56.993 56.287 -0.019 0.000 0.956 306 K CB -0.264 32.240 32.500 0.006 0.000 0.990 306 K HN 0.716 nan 8.250 nan 0.000 0.475 307 H N -2.134 116.996 119.070 0.099 0.000 2.917 307 H HA 0.751 5.307 4.556 -0.000 0.000 0.269 307 H C -0.394 174.964 175.328 0.049 0.000 1.488 307 H CA -0.188 55.906 56.048 0.076 0.000 1.173 307 H CB 0.766 30.593 29.762 0.108 0.000 1.868 307 H HN 0.783 nan 8.280 nan 0.000 0.600 308 T N -1.395 113.338 114.554 0.299 0.000 2.868 308 T HA 0.642 4.992 4.350 -0.000 0.000 0.306 308 T C -1.421 173.290 174.700 0.018 0.000 1.224 308 T CA -0.773 61.428 62.100 0.168 0.000 1.012 308 T CB 1.485 70.393 68.868 0.067 0.000 1.221 308 T HN 0.595 nan 8.240 nan 0.000 0.499 309 V N 2.027 121.908 119.914 -0.055 0.000 2.540 309 V HA 0.646 4.766 4.120 -0.000 0.000 0.302 309 V C -0.189 175.862 176.094 -0.071 0.000 1.035 309 V CA -0.785 61.406 62.300 -0.181 0.000 0.873 309 V CB 1.375 32.973 31.823 -0.376 0.000 0.992 309 V HN 1.108 nan 8.190 nan 0.000 0.428 310 E N 3.669 123.818 120.200 -0.085 0.000 2.256 310 E HA 0.672 5.022 4.350 -0.000 0.000 0.267 310 E C -1.199 175.344 176.600 -0.096 0.000 0.892 310 E CA -0.928 55.424 56.400 -0.081 0.000 0.775 310 E CB 2.190 31.841 29.700 -0.080 0.000 1.207 310 E HN 0.290 nan 8.360 nan 0.000 0.420 311 V N 4.313 124.095 119.914 -0.221 0.000 2.540 311 V HA -0.081 4.038 4.120 -0.000 0.000 0.297 311 V C 0.907 176.899 176.094 -0.170 0.000 1.024 311 V CA 0.567 62.665 62.300 -0.337 0.000 1.105 311 V CB 0.427 31.902 31.823 -0.580 0.000 0.938 311 V HN 0.921 nan 8.190 nan 0.000 0.482 312 M N 5.388 124.927 119.600 -0.101 0.000 2.738 312 M HA 0.376 4.856 4.480 -0.000 0.000 0.256 312 M C 0.315 176.536 176.300 -0.132 0.000 1.253 312 M CA 1.252 56.489 55.300 -0.104 0.000 1.223 312 M CB 0.638 33.181 32.600 -0.095 0.000 1.263 312 M HN 0.459 nan 8.290 nan 0.000 0.521 313 I N 2.170 122.647 120.570 -0.154 0.000 2.464 313 I HA 0.368 4.538 4.170 -0.000 0.000 0.277 313 I C -2.413 173.621 176.117 -0.138 0.000 1.040 313 I CA -2.168 58.994 61.300 -0.230 0.000 1.153 313 I CB 1.165 38.856 38.000 -0.515 0.000 1.274 313 I HN 0.001 nan 8.210 nan 0.000 0.469 314 P HA -0.077 nan 4.420 nan 0.000 0.265 314 P C 0.883 178.188 177.300 0.009 0.000 1.187 314 P CA 0.113 63.182 63.100 -0.052 0.000 0.766 314 P CB 0.576 32.242 31.700 -0.057 0.000 0.820 315 E N 3.312 123.566 120.200 0.090 0.000 2.160 315 E HA -0.270 4.080 4.350 -0.000 0.000 0.195 315 E C 1.516 178.165 176.600 0.081 0.000 0.991 315 E CA 1.532 57.998 56.400 0.109 0.000 0.810 315 E CB -0.552 29.257 29.700 0.182 0.000 0.742 315 E HN 0.417 nan 8.360 nan 0.000 0.466 316 A N 1.056 123.915 122.820 0.064 0.000 1.972 316 A HA -0.205 4.115 4.320 -0.000 0.000 0.219 316 A C 2.101 179.727 177.584 0.069 0.000 1.169 316 A CA 1.647 53.721 52.037 0.062 0.000 0.635 316 A CB -0.436 18.591 19.000 0.044 0.000 0.810 316 A HN 0.347 nan 8.150 nan 0.000 0.446 317 E N 0.380 120.618 120.200 0.065 0.000 2.076 317 E HA -0.055 4.295 4.350 -0.000 0.000 0.190 317 E C 1.702 178.416 176.600 0.191 0.000 0.979 317 E CA 1.079 57.548 56.400 0.115 0.000 0.807 317 E CB -0.414 29.351 29.700 0.107 0.000 0.761 317 E HN 0.611 nan 8.360 nan 0.000 0.454 318 I N 0.792 121.424 120.570 0.103 0.000 2.208 318 I HA -0.299 3.871 4.170 -0.000 0.000 0.245 318 I C 2.583 178.778 176.117 0.130 0.000 1.097 318 I CA 1.516 62.871 61.300 0.092 0.000 1.363 318 I CB -0.372 37.508 38.000 -0.201 0.000 1.051 318 I HN 0.148 nan 8.210 nan 0.000 0.413 319 K N 1.314 121.781 120.400 0.112 0.000 2.103 319 K HA -0.208 4.112 4.320 -0.000 0.000 0.207 319 K C 2.179 178.842 176.600 0.106 0.000 1.048 319 K CA 1.534 57.894 56.287 0.122 0.000 0.930 319 K CB -0.074 32.491 32.500 0.109 0.000 0.716 319 K HN 0.317 nan 8.250 nan 0.000 0.444 320 A N 1.208 124.086 122.820 0.097 0.000 1.873 320 A HA -0.149 4.171 4.320 -0.000 0.000 0.215 320 A C 2.110 179.727 177.584 0.055 0.000 1.186 320 A CA 1.496 53.575 52.037 0.071 0.000 0.616 320 A CB -0.510 18.529 19.000 0.064 0.000 0.823 320 A HN 0.274 nan 8.150 nan 0.000 0.442 321 R N 0.194 120.731 120.500 0.062 0.000 2.096 321 R HA 0.004 4.344 4.340 -0.000 0.000 0.235 321 R C 1.723 178.041 176.300 0.030 0.000 1.127 321 R CA 1.573 57.653 56.100 -0.033 0.000 0.968 321 R CB -0.693 29.472 30.300 -0.226 0.000 0.861 321 R HN 0.603 nan 8.270 nan 0.000 0.440 322 I N -0.182 120.455 120.570 0.113 0.000 2.252 322 I HA -0.189 3.981 4.170 -0.000 0.000 0.245 322 I C 2.220 178.387 176.117 0.083 0.000 1.102 322 I CA 1.157 62.550 61.300 0.155 0.000 1.385 322 I CB -0.434 37.701 38.000 0.225 0.000 1.064 322 I HN 0.249 nan 8.210 nan 0.000 0.414 323 A N 0.568 123.429 122.820 0.067 0.000 1.908 323 A HA -0.274 4.046 4.320 -0.000 0.000 0.218 323 A C 2.209 179.810 177.584 0.028 0.000 1.181 323 A CA 2.143 54.206 52.037 0.043 0.000 0.627 323 A CB -0.505 18.521 19.000 0.043 0.000 0.818 323 A HN 0.408 nan 8.150 nan 0.000 0.445 324 E N 0.302 120.518 120.200 0.026 0.000 2.072 324 E HA -0.098 4.252 4.350 -0.000 0.000 0.191 324 E C 1.840 178.459 176.600 0.031 0.000 0.985 324 E CA 1.207 57.619 56.400 0.020 0.000 0.801 324 E CB -0.478 29.223 29.700 0.002 0.000 0.750 324 E HN 0.582 nan 8.360 nan 0.000 0.452 325 L N -0.255 120.992 121.223 0.040 0.000 2.042 325 L HA -0.120 4.220 4.340 -0.000 0.000 0.210 325 L C 2.481 179.337 176.870 -0.023 0.000 1.076 325 L CA 1.350 56.222 54.840 0.053 0.000 0.749 325 L CB -0.912 41.200 42.059 0.088 0.000 0.893 325 L HN 0.333 nan 8.230 nan 0.000 0.432 326 G N -0.068 108.715 108.800 -0.029 0.000 2.446 326 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.217 326 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.217 326 G C 1.719 176.596 174.900 -0.039 0.000 1.168 326 G CA 0.712 45.774 45.100 -0.062 0.000 0.771 326 G HN 0.301 nan 8.290 nan 0.000 0.551 327 R N -0.097 120.402 120.500 -0.002 0.000 2.081 327 R HA -0.053 4.287 4.340 -0.000 0.000 0.235 327 R C 2.847 179.165 176.300 0.030 0.000 1.131 327 R CA 1.608 57.717 56.100 0.014 0.000 0.960 327 R CB -0.356 29.957 30.300 0.021 0.000 0.856 327 R HN 0.430 nan 8.270 nan 0.000 0.436 328 Q N 0.296 120.129 119.800 0.054 0.000 2.084 328 Q HA -0.117 4.223 4.340 -0.000 0.000 0.202 328 Q C 2.162 178.241 176.000 0.132 0.000 0.978 328 Q CA 1.383 57.267 55.803 0.136 0.000 0.844 328 Q CB -0.055 28.832 28.738 0.249 0.000 0.898 328 Q HN 0.376 nan 8.270 nan 0.000 0.426 329 I N 0.050 120.575 120.570 -0.075 0.000 2.202 329 I HA -0.265 3.905 4.170 -0.000 0.000 0.242 329 I C 2.162 178.322 176.117 0.072 0.000 1.091 329 I CA 1.156 62.341 61.300 -0.192 0.000 1.368 329 I CB -0.441 37.290 38.000 -0.447 0.000 1.058 329 I HN 0.229 nan 8.210 nan 0.000 0.410 330 T N 0.014 114.574 114.554 0.010 0.000 2.652 330 T HA -0.254 4.096 4.350 -0.000 0.000 0.267 330 T C 1.795 176.537 174.700 0.071 0.000 1.039 330 T CA 1.887 64.012 62.100 0.041 0.000 1.153 330 T CB -0.288 68.587 68.868 0.013 0.000 0.863 330 T HN 0.294 nan 8.240 nan 0.000 0.428 331 E N 1.241 121.473 120.200 0.053 0.000 2.085 331 E HA -0.172 4.178 4.350 -0.000 0.000 0.194 331 E C 2.209 178.818 176.600 0.015 0.000 0.994 331 E CA 1.349 57.771 56.400 0.037 0.000 0.801 331 E CB -0.226 29.496 29.700 0.037 0.000 0.743 331 E HN 0.278 nan 8.360 nan 0.000 0.453 332 R N -1.339 119.170 120.500 0.014 0.000 2.148 332 R HA -0.088 4.252 4.340 -0.000 0.000 0.227 332 R C 1.279 177.361 176.300 -0.363 0.000 1.103 332 R CA 1.564 57.575 56.100 -0.149 0.000 0.983 332 R CB -0.299 29.937 30.300 -0.107 0.000 0.874 332 R HN 0.362 nan 8.270 nan 0.000 0.451 333 Y N -0.346 119.960 120.300 0.010 0.000 2.535 333 Y HA 0.157 4.707 4.550 -0.000 0.000 0.264 333 Y C 1.629 177.526 175.900 -0.005 0.000 1.087 333 Y CA 0.240 58.337 58.100 -0.004 0.000 1.285 333 Y CB 0.051 38.489 38.460 -0.036 0.000 1.200 333 Y HN 0.017 nan 8.280 nan 0.000 0.514 334 K N 0.098 120.574 120.400 0.126 0.000 2.207 334 K HA -0.256 4.064 4.320 -0.000 0.000 0.208 334 K C 0.257 176.890 176.600 0.056 0.000 1.046 334 K CA 2.339 58.672 56.287 0.076 0.000 0.929 334 K CB -0.297 32.233 32.500 0.049 0.000 0.720 334 K HN 0.229 nan 8.250 nan 0.000 0.463 335 D N 0.262 120.687 120.400 0.042 0.000 2.369 335 D HA 0.029 4.669 4.640 -0.000 0.000 0.211 335 D C 1.451 177.771 176.300 0.034 0.000 1.077 335 D CA 0.202 54.219 54.000 0.029 0.000 0.842 335 D CB 0.626 41.433 40.800 0.011 0.000 0.947 335 D HN 0.267 nan 8.370 nan 0.000 0.509 336 S N 0.154 115.889 115.700 0.058 0.000 2.359 336 S HA -0.114 4.356 4.470 -0.000 0.000 0.224 336 S C 1.879 176.510 174.600 0.051 0.000 1.035 336 S CA 2.400 60.639 58.200 0.064 0.000 1.018 336 S CB -0.157 63.119 63.200 0.126 0.000 0.876 336 S HN 0.443 nan 8.310 nan 0.000 0.448 337 G N -0.201 108.630 108.800 0.051 0.000 2.225 337 G HA2 -0.238 3.721 3.960 -0.000 0.000 0.254 337 G HA3 -0.238 3.721 3.960 -0.000 0.000 0.254 337 G C 0.318 175.238 174.900 0.034 0.000 0.988 337 G CA 0.554 45.676 45.100 0.036 0.000 0.625 337 G HN 0.731 nan 8.290 nan 0.000 0.527 338 S N 0.910 116.636 115.700 0.044 0.000 2.707 338 S HA 0.551 5.021 4.470 -0.000 0.000 0.276 338 S C -0.100 174.518 174.600 0.030 0.000 1.179 338 S CA -0.657 57.565 58.200 0.035 0.000 0.992 338 S CB 1.054 64.280 63.200 0.042 0.000 1.030 338 S HN 0.328 nan 8.310 nan 0.000 0.554 339 D N 1.234 121.645 120.400 0.018 0.000 2.372 339 D HA 0.228 4.868 4.640 -0.000 0.000 0.243 339 D C -0.273 176.025 176.300 -0.003 0.000 1.121 339 D CA 0.345 54.349 54.000 0.007 0.000 0.898 339 D CB 0.599 41.398 40.800 -0.000 0.000 1.202 339 D HN 0.322 nan 8.370 nan 0.000 0.428 340 M N 1.660 121.252 119.600 -0.014 0.000 2.535 340 M HA 0.476 4.956 4.480 -0.000 0.000 0.314 340 M C -1.652 174.624 176.300 -0.040 0.000 1.153 340 M CA -0.875 54.387 55.300 -0.063 0.000 0.924 340 M CB 2.242 34.770 32.600 -0.121 0.000 1.710 340 M HN 0.143 nan 8.290 nan 0.000 0.451 341 V N 5.947 125.807 119.914 -0.090 0.000 2.711 341 V HA 0.474 4.594 4.120 -0.000 0.000 0.304 341 V C -1.512 174.503 176.094 -0.131 0.000 1.097 341 V CA -0.634 61.624 62.300 -0.070 0.000 0.906 341 V CB 2.158 33.943 31.823 -0.063 0.000 1.015 341 V HN 0.852 nan 8.190 nan 0.000 0.427 342 L N 6.642 127.791 121.223 -0.123 0.000 2.305 342 L HA 0.582 4.921 4.340 -0.000 0.000 0.281 342 L C -0.505 176.232 176.870 -0.221 0.000 1.085 342 L CA -0.639 54.080 54.840 -0.202 0.000 0.813 342 L CB 1.715 43.639 42.059 -0.224 0.000 1.157 342 L HN 0.421 nan 8.230 nan 0.000 0.436 343 V N 2.805 122.608 119.914 -0.185 0.000 2.326 343 V HA 0.439 4.559 4.120 -0.000 0.000 0.281 343 V C 0.606 176.624 176.094 -0.126 0.000 1.015 343 V CA -0.498 61.701 62.300 -0.169 0.000 0.823 343 V CB 1.405 33.181 31.823 -0.078 0.000 1.009 343 V HN 0.890 nan 8.190 nan 0.000 0.436 344 G N 4.451 113.127 108.800 -0.206 0.000 2.367 344 G HA2 0.595 4.555 3.960 -0.000 0.000 0.314 344 G HA3 0.595 4.555 3.960 -0.000 0.000 0.314 344 G C -1.035 174.030 174.900 0.275 0.000 1.130 344 G CA -0.542 44.598 45.100 0.067 0.000 0.864 344 G HN 0.434 nan 8.290 nan 0.000 0.486 345 L N 1.713 123.088 121.223 0.254 0.000 2.276 345 L HA 0.396 4.736 4.340 -0.000 0.000 0.286 345 L C -0.068 176.948 176.870 0.244 0.000 1.061 345 L CA -0.609 54.363 54.840 0.220 0.000 0.807 345 L CB 1.313 43.467 42.059 0.158 0.000 1.177 345 L HN 0.223 nan 8.230 nan 0.000 0.429 346 L N 3.677 125.020 121.223 0.201 0.000 2.357 346 L HA 0.378 4.718 4.340 -0.000 0.000 0.273 346 L C 1.395 178.329 176.870 0.106 0.000 1.080 346 L CA 0.114 55.033 54.840 0.132 0.000 0.803 346 L CB 1.009 43.097 42.059 0.048 0.000 1.174 346 L HN 0.488 nan 8.230 nan 0.000 0.443 347 R N 1.074 121.635 120.500 0.102 0.000 2.127 347 R HA 0.073 4.413 4.340 -0.000 0.000 0.217 347 R C 1.944 178.402 176.300 0.264 0.000 1.074 347 R CA 0.922 57.098 56.100 0.126 0.000 0.991 347 R CB -0.510 29.840 30.300 0.084 0.000 0.895 347 R HN 0.963 nan 8.270 nan 0.000 0.450 348 G N 0.201 109.126 108.800 0.209 0.000 2.597 348 G HA2 -0.379 3.581 3.960 -0.000 0.000 0.222 348 G HA3 -0.379 3.581 3.960 -0.000 0.000 0.222 348 G C 1.318 176.326 174.900 0.181 0.000 1.135 348 G CA 1.660 46.877 45.100 0.194 0.000 0.759 348 G HN 0.506 nan 8.290 nan 0.000 0.595 349 S N 0.685 116.530 115.700 0.241 0.000 2.593 349 S HA 0.122 4.592 4.470 -0.000 0.000 0.217 349 S C 1.944 176.690 174.600 0.243 0.000 0.966 349 S CA 0.769 59.133 58.200 0.274 0.000 0.914 349 S CB -0.492 62.904 63.200 0.326 0.000 0.776 349 S HN 0.642 nan 8.310 nan 0.000 0.523 350 F N 1.688 121.719 119.950 0.136 0.000 2.091 350 F HA -0.083 4.444 4.527 -0.000 0.000 0.299 350 F C 2.229 178.065 175.800 0.061 0.000 1.103 350 F CA 1.576 59.609 58.000 0.055 0.000 1.228 350 F CB -0.658 38.265 39.000 -0.128 0.000 0.984 350 F HN 0.285 nan 8.300 nan 0.000 0.477 351 M N -0.717 118.187 119.600 -1.160 0.000 2.099 351 M HA -0.091 4.389 4.480 -0.000 0.000 0.262 351 M C 2.238 178.347 176.300 -0.319 0.000 1.067 351 M CA 1.753 56.532 55.300 -0.867 0.000 1.124 351 M CB -0.463 31.310 32.600 -1.378 0.000 1.353 351 M HN 0.311 nan 8.290 nan 0.000 0.410 352 F N 1.135 120.922 119.950 -0.273 0.000 2.126 352 F HA -0.264 4.263 4.527 -0.000 0.000 0.299 352 F C 2.163 178.026 175.800 0.106 0.000 1.096 352 F CA 1.999 60.099 58.000 0.168 0.000 1.255 352 F CB -0.745 38.403 39.000 0.246 0.000 0.997 352 F HN 0.249 nan 8.300 nan 0.000 0.479 353 M N 0.937 120.539 119.600 0.003 0.000 2.080 353 M HA -0.078 4.402 4.480 -0.000 0.000 0.260 353 M C 2.263 178.554 176.300 -0.015 0.000 1.068 353 M CA 2.182 57.439 55.300 -0.072 0.000 1.109 353 M CB -1.203 31.495 32.600 0.163 0.000 1.342 353 M HN 0.158 nan 8.290 nan 0.000 0.405 354 A N 0.147 123.010 122.820 0.071 0.000 1.859 354 A HA -0.232 4.088 4.320 -0.000 0.000 0.217 354 A C 1.927 179.540 177.584 0.048 0.000 1.198 354 A CA 2.409 54.492 52.037 0.077 0.000 0.629 354 A CB -1.363 17.684 19.000 0.079 0.000 0.830 354 A HN 0.609 nan 8.150 nan 0.000 0.446 355 D N -0.617 119.822 120.400 0.065 0.000 2.084 355 D HA -0.101 4.539 4.640 -0.000 0.000 0.196 355 D C 1.891 178.209 176.300 0.030 0.000 0.985 355 D CA 1.270 55.327 54.000 0.096 0.000 0.826 355 D CB -0.660 40.277 40.800 0.227 0.000 0.978 355 D HN 0.298 nan 8.370 nan 0.000 0.456 356 L N 1.404 122.581 121.223 -0.075 0.000 1.990 356 L HA -0.223 4.116 4.340 -0.000 0.000 0.213 356 L C 2.618 179.401 176.870 -0.144 0.000 1.072 356 L CA 2.004 56.723 54.840 -0.202 0.000 0.755 356 L CB -0.803 40.906 42.059 -0.583 0.000 0.889 356 L HN 0.347 nan 8.230 nan 0.000 0.432 357 C N -0.991 118.245 119.300 -0.108 0.000 2.410 357 C HA -0.124 4.336 4.460 -0.000 0.000 0.281 357 C C 2.636 177.673 174.990 0.078 0.000 1.318 357 C CA 0.841 59.870 59.018 0.019 0.000 1.776 357 C CB -1.651 26.179 27.740 0.150 0.000 1.942 357 C HN 0.530 nan 8.230 nan 0.000 0.508 358 R N 0.777 121.299 120.500 0.036 0.000 2.189 358 R HA 0.028 4.368 4.340 -0.000 0.000 0.218 358 R C 2.108 178.426 176.300 0.031 0.000 1.074 358 R CA 1.062 57.186 56.100 0.040 0.000 0.991 358 R CB -0.210 30.113 30.300 0.038 0.000 0.883 358 R HN 0.572 nan 8.270 nan 0.000 0.457 359 E N -0.060 120.144 120.200 0.007 0.000 2.474 359 E HA 0.040 4.390 4.350 -0.000 0.000 0.194 359 E C -0.258 176.326 176.600 -0.026 0.000 1.041 359 E CA 0.246 56.644 56.400 -0.003 0.000 0.874 359 E CB 0.532 30.230 29.700 -0.004 0.000 0.914 359 E HN -0.008 nan 8.360 nan 0.000 0.498 360 V N 3.270 123.156 119.914 -0.046 0.000 2.389 360 V HA 0.022 4.142 4.120 -0.000 0.000 0.264 360 V C 0.921 177.017 176.094 0.004 0.000 1.049 360 V CA -0.042 62.203 62.300 -0.093 0.000 0.932 360 V CB 1.224 32.865 31.823 -0.304 0.000 1.011 360 V HN 0.014 nan 8.190 nan 0.000 0.475 361 Q N 3.132 122.934 119.800 0.003 0.000 2.291 361 Q HA 0.106 4.446 4.340 -0.000 0.000 0.211 361 Q C 0.104 176.130 176.000 0.043 0.000 0.925 361 Q CA 0.147 55.968 55.803 0.029 0.000 0.949 361 Q CB 0.346 29.096 28.738 0.021 0.000 1.015 361 Q HN 0.752 nan 8.270 nan 0.000 0.477 362 V N -3.345 116.604 119.914 0.060 0.000 2.680 362 V HA 0.572 4.692 4.120 -0.000 0.000 0.309 362 V C 0.131 176.314 176.094 0.149 0.000 1.052 362 V CA -1.081 61.262 62.300 0.072 0.000 0.908 362 V CB 2.190 34.041 31.823 0.046 0.000 1.001 362 V HN 0.001 nan 8.190 nan 0.000 0.431 363 S N 4.413 120.163 115.700 0.083 0.000 2.544 363 S HA 0.309 4.779 4.470 -0.000 0.000 0.290 363 S C -0.185 174.469 174.600 0.088 0.000 1.276 363 S CA 0.122 58.349 58.200 0.045 0.000 1.075 363 S CB -0.782 62.422 63.200 0.007 0.000 0.849 363 S HN 1.382 nan 8.310 nan 0.000 0.494 364 H N 2.050 121.075 119.070 -0.074 0.000 3.017 364 H HA 0.519 5.075 4.556 -0.000 0.000 0.346 364 H C -1.231 174.040 175.328 -0.094 0.000 1.286 364 H CA -1.062 54.926 56.048 -0.099 0.000 1.120 364 H CB 0.510 30.184 29.762 -0.146 0.000 1.860 364 H HN 0.519 nan 8.280 nan 0.000 0.542 365 E N 0.541 120.718 120.200 -0.038 0.000 2.250 365 E HA 0.527 4.877 4.350 -0.000 0.000 0.269 365 E C -0.766 175.798 176.600 -0.060 0.000 1.018 365 E CA -1.286 55.059 56.400 -0.092 0.000 0.873 365 E CB 2.682 32.346 29.700 -0.059 0.000 1.134 365 E HN 0.257 nan 8.360 nan 0.000 0.403 366 V N 2.081 121.926 119.914 -0.115 0.000 2.409 366 V HA 0.257 4.377 4.120 -0.000 0.000 0.290 366 V C -0.788 175.158 176.094 -0.248 0.000 1.017 366 V CA -0.671 61.516 62.300 -0.189 0.000 0.841 366 V CB 1.564 33.284 31.823 -0.170 0.000 1.003 366 V HN 0.619 nan 8.190 nan 0.000 0.426 367 D N 2.651 122.850 120.400 -0.336 0.000 2.490 367 D HA 0.652 5.292 4.640 -0.000 0.000 0.232 367 D C -1.210 174.818 176.300 -0.452 0.000 1.053 367 D CA -0.209 53.646 54.000 -0.241 0.000 0.914 367 D CB 2.430 43.170 40.800 -0.100 0.000 1.431 367 D HN 0.208 nan 8.370 nan 0.000 0.483 368 F N 0.611 120.573 119.950 0.020 0.000 2.618 368 F HA 0.614 5.141 4.527 -0.000 0.000 0.332 368 F C 0.313 176.129 175.800 0.027 0.000 1.061 368 F CA -0.875 57.143 58.000 0.030 0.000 0.974 368 F CB 1.975 40.998 39.000 0.038 0.000 1.310 368 F HN 0.117 nan 8.300 nan 0.000 0.491 369 M N 1.199 120.953 119.600 0.256 0.000 2.534 369 M HA 0.473 4.953 4.480 -0.000 0.000 0.280 369 M C -1.817 174.566 176.300 0.138 0.000 1.217 369 M CA -0.273 55.115 55.300 0.147 0.000 0.893 369 M CB 2.450 35.107 32.600 0.095 0.000 1.730 369 M HN 0.610 nan 8.290 nan 0.000 0.483 370 T N 2.360 116.971 114.554 0.095 0.000 2.937 370 T HA 0.869 5.219 4.350 -0.000 0.000 0.297 370 T C -1.122 173.614 174.700 0.061 0.000 0.991 370 T CA -0.165 61.983 62.100 0.080 0.000 0.990 370 T CB 1.074 69.979 68.868 0.062 0.000 0.991 370 T HN 0.904 nan 8.240 nan 0.000 0.440 371 A N 3.145 126.001 122.820 0.061 0.000 2.282 371 A HA 0.840 5.160 4.320 -0.000 0.000 0.324 371 A C 0.484 178.095 177.584 0.044 0.000 1.119 371 A CA -0.661 51.405 52.037 0.049 0.000 0.880 371 A CB 1.012 20.042 19.000 0.050 0.000 1.294 371 A HN 1.379 nan 8.150 nan 0.000 0.493 372 S N 0.634 116.356 115.700 0.037 0.000 2.592 372 S HA 0.449 4.919 4.470 -0.000 0.000 0.305 372 S C 0.255 174.875 174.600 0.033 0.000 1.118 372 S CA 0.042 58.262 58.200 0.033 0.000 1.075 372 S CB 0.223 63.439 63.200 0.026 0.000 1.107 372 S HN 0.987 nan 8.310 nan 0.000 0.503 383 D N 2.601 123.009 120.400 0.013 0.000 2.350 383 D HA 0.168 4.808 4.640 -0.000 0.000 0.249 383 D C -0.071 176.240 176.300 0.017 0.000 1.119 383 D CA -0.078 53.930 54.000 0.014 0.000 0.886 383 D CB 1.044 41.852 40.800 0.013 0.000 1.195 383 D HN -0.001 nan 8.370 nan 0.000 0.437 384 L N 2.780 124.014 121.223 0.019 0.000 2.325 384 L HA 0.205 4.545 4.340 -0.000 0.000 0.284 384 L C -0.162 176.721 176.870 0.023 0.000 1.089 384 L CA -0.115 54.738 54.840 0.023 0.000 0.836 384 L CB -0.056 42.018 42.059 0.025 0.000 1.184 384 L HN 0.178 nan 8.230 nan 0.000 0.444 385 K N 5.310 125.724 120.400 0.023 0.000 2.185 385 K HA 0.558 4.878 4.320 -0.000 0.000 0.240 385 K C -0.899 175.717 176.600 0.026 0.000 0.983 385 K CA -0.824 55.476 56.287 0.023 0.000 0.873 385 K CB 2.220 34.732 32.500 0.019 0.000 1.118 385 K HN 0.521 nan 8.250 nan 0.000 0.441 386 I N 3.369 123.954 120.570 0.026 0.000 2.307 386 I HA 0.077 4.247 4.170 -0.000 0.000 0.287 386 I C 0.964 177.098 176.117 0.027 0.000 1.054 386 I CA -0.199 61.118 61.300 0.029 0.000 1.218 386 I CB 0.599 38.616 38.000 0.029 0.000 1.398 386 I HN 0.470 nan 8.210 nan 0.000 0.475 387 L N 4.253 125.493 121.223 0.029 0.000 2.131 387 L HA 0.029 4.369 4.340 -0.000 0.000 0.206 387 L C 0.796 177.681 176.870 0.026 0.000 1.087 387 L CA 1.081 55.935 54.840 0.025 0.000 0.767 387 L CB -0.355 41.718 42.059 0.024 0.000 0.917 387 L HN 0.452 nan 8.230 nan 0.000 0.441 388 K N 0.207 120.628 120.400 0.034 0.000 2.615 388 K HA 0.251 4.571 4.320 -0.000 0.000 0.249 388 K C -1.236 175.393 176.600 0.048 0.000 0.977 388 K CA -0.376 55.934 56.287 0.038 0.000 0.833 388 K CB 1.242 33.766 32.500 0.040 0.000 1.208 388 K HN -0.196 nan 8.250 nan 0.000 0.443 389 D N 2.391 122.816 120.400 0.041 0.000 2.423 389 D HA 0.227 4.866 4.640 -0.000 0.000 0.255 389 D C -0.119 176.209 176.300 0.046 0.000 1.174 389 D CA -0.423 53.601 54.000 0.041 0.000 1.008 389 D CB 0.826 41.644 40.800 0.030 0.000 1.101 389 D HN 0.399 nan 8.370 nan 0.000 0.516 390 L N 1.724 122.971 121.223 0.040 0.000 2.506 390 L HA -0.026 4.314 4.340 -0.000 0.000 0.281 390 L C 1.591 178.480 176.870 0.030 0.000 1.228 390 L CA 0.730 55.591 54.840 0.035 0.000 0.850 390 L CB 0.129 42.198 42.059 0.016 0.000 1.110 390 L HN 0.363 nan 8.230 nan 0.000 0.496 391 D N 0.096 120.514 120.400 0.032 0.000 2.271 391 D HA 0.007 4.647 4.640 -0.000 0.000 0.206 391 D C 0.318 176.626 176.300 0.014 0.000 0.967 391 D CA 0.682 54.697 54.000 0.026 0.000 0.867 391 D CB 0.640 41.460 40.800 0.033 0.000 0.960 391 D HN 0.472 nan 8.370 nan 0.000 0.509 392 E N 0.935 121.138 120.200 0.006 0.000 2.264 392 E HA 0.249 4.599 4.350 -0.000 0.000 0.260 392 E C -0.386 176.213 176.600 -0.002 0.000 0.961 392 E CA -0.575 55.825 56.400 -0.001 0.000 0.834 392 E CB 1.396 31.090 29.700 -0.010 0.000 1.230 392 E HN -0.067 nan 8.360 nan 0.000 0.412 393 D N 0.890 121.289 120.400 -0.002 0.000 2.283 393 D HA 0.231 4.870 4.640 -0.000 0.000 0.248 393 D C 1.158 177.456 176.300 -0.005 0.000 1.072 393 D CA -0.181 53.818 54.000 -0.001 0.000 0.929 393 D CB 1.141 41.942 40.800 0.001 0.000 1.182 393 D HN 0.423 nan 8.370 nan 0.000 0.433 394 I N -2.294 118.274 120.570 -0.002 0.000 4.327 394 I HA 0.220 4.390 4.170 -0.000 0.000 0.331 394 I C 0.823 176.942 176.117 0.002 0.000 1.348 394 I CA -0.491 60.806 61.300 -0.004 0.000 1.152 394 I CB 0.466 38.463 38.000 -0.005 0.000 1.151 394 I HN 0.009 nan 8.210 nan 0.000 0.410 395 R N 2.776 123.279 120.500 0.005 0.000 2.494 395 R HA 0.113 4.453 4.340 -0.000 0.000 0.291 395 R C 1.243 177.548 176.300 0.009 0.000 0.953 395 R CA 1.606 57.711 56.100 0.008 0.000 1.098 395 R CB 0.053 30.358 30.300 0.008 0.000 0.911 395 R HN 0.639 nan 8.270 nan 0.000 0.407 396 G N 2.994 111.802 108.800 0.013 0.000 2.168 396 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.263 396 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.263 396 G C -0.215 174.695 174.900 0.018 0.000 0.977 396 G CA 0.783 45.893 45.100 0.016 0.000 0.659 396 G HN 0.582 nan 8.290 nan 0.000 0.533 397 K N -0.031 120.379 120.400 0.015 0.000 2.258 397 K HA 0.502 4.822 4.320 -0.000 0.000 0.236 397 K C -0.960 175.653 176.600 0.021 0.000 1.008 397 K CA -1.000 55.295 56.287 0.013 0.000 0.869 397 K CB 1.084 33.582 32.500 -0.003 0.000 1.171 397 K HN 0.009 nan 8.250 nan 0.000 0.447 398 D N 1.678 122.088 120.400 0.017 0.000 2.313 398 D HA 0.183 4.823 4.640 -0.000 0.000 0.239 398 D C -0.830 175.433 176.300 -0.061 0.000 1.142 398 D CA -0.143 53.875 54.000 0.030 0.000 0.847 398 D CB 1.493 42.342 40.800 0.082 0.000 1.082 398 D HN 0.031 nan 8.370 nan 0.000 0.480 399 V N 3.904 123.803 119.914 -0.026 0.000 2.417 399 V HA 0.302 4.422 4.120 -0.000 0.000 0.291 399 V C 0.206 176.265 176.094 -0.060 0.000 1.024 399 V CA -0.797 61.467 62.300 -0.060 0.000 0.861 399 V CB 2.247 34.058 31.823 -0.020 0.000 0.985 399 V HN 0.390 nan 8.190 nan 0.000 0.436 400 L N 6.448 127.591 121.223 -0.134 0.000 2.324 400 L HA 0.562 4.902 4.340 -0.000 0.000 0.274 400 L C -0.383 176.442 176.870 -0.075 0.000 1.012 400 L CA -0.467 54.310 54.840 -0.105 0.000 0.859 400 L CB 1.037 42.940 42.059 -0.261 0.000 1.224 400 L HN 0.583 nan 8.230 nan 0.000 0.429 401 I N 4.793 125.363 120.570 -0.001 0.000 2.618 401 I HA 0.070 4.240 4.170 -0.000 0.000 0.284 401 I C -0.108 176.031 176.117 0.037 0.000 1.146 401 I CA -0.034 61.275 61.300 0.016 0.000 1.425 401 I CB 1.187 39.218 38.000 0.051 0.000 1.383 401 I HN 0.252 nan 8.210 nan 0.000 0.562 402 V N 5.938 125.869 119.914 0.028 0.000 2.409 402 V HA 0.406 4.526 4.120 -0.000 0.000 0.291 402 V C -0.213 175.994 176.094 0.187 0.000 1.020 402 V CA -0.491 61.854 62.300 0.075 0.000 0.848 402 V CB 1.583 33.364 31.823 -0.070 0.000 0.990 402 V HN 0.696 nan 8.190 nan 0.000 0.430 403 E N 2.672 123.043 120.200 0.286 0.000 2.369 403 E HA 0.400 4.750 4.350 -0.000 0.000 0.270 403 E C 0.336 177.130 176.600 0.323 0.000 0.909 403 E CA -0.541 56.019 56.400 0.267 0.000 0.775 403 E CB 1.878 31.683 29.700 0.175 0.000 1.270 403 E HN 0.634 nan 8.360 nan 0.000 0.445 404 D N 2.890 123.421 120.400 0.218 0.000 2.162 404 D HA 0.019 4.659 4.640 -0.000 0.000 0.203 404 D C 0.778 177.071 176.300 -0.012 0.000 0.967 404 D CA 0.677 54.729 54.000 0.086 0.000 0.840 404 D CB 0.523 41.384 40.800 0.101 0.000 0.972 404 D HN 0.360 nan 8.370 nan 0.000 0.482 405 I N -1.132 119.465 120.570 0.045 0.000 2.828 405 I HA 0.378 4.548 4.170 -0.000 0.000 0.295 405 I C -2.093 174.053 176.117 0.048 0.000 1.459 405 I CA -1.143 60.173 61.300 0.026 0.000 1.015 405 I CB 2.532 40.539 38.000 0.012 0.000 1.345 405 I HN -0.081 nan 8.210 nan 0.000 0.449 406 I N 6.228 126.822 120.570 0.041 0.000 2.465 406 I HA 0.467 4.637 4.170 -0.000 0.000 0.291 406 I C -1.017 175.117 176.117 0.028 0.000 1.014 406 I CA -0.130 61.195 61.300 0.043 0.000 1.093 406 I CB 1.461 39.491 38.000 0.050 0.000 1.267 406 I HN 0.807 nan 8.210 nan 0.000 0.431 407 D N 3.385 123.799 120.400 0.023 0.000 3.000 407 D HA -0.006 4.634 4.640 -0.000 0.000 0.190 407 D C 1.591 177.898 176.300 0.011 0.000 1.503 407 D CA 0.976 54.984 54.000 0.013 0.000 1.496 407 D CB -0.485 40.318 40.800 0.005 0.000 1.163 407 D HN 0.407 nan 8.370 nan 0.000 0.231 408 S N -0.171 115.535 115.700 0.010 0.000 2.382 408 S HA 0.141 4.611 4.470 -0.000 0.000 0.228 408 S C 2.093 176.702 174.600 0.014 0.000 1.027 408 S CA 1.910 60.116 58.200 0.009 0.000 0.991 408 S CB -0.969 62.236 63.200 0.008 0.000 0.823 408 S HN 1.189 nan 8.310 nan 0.000 0.469 409 G N 1.464 110.276 108.800 0.021 0.000 2.176 409 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.253 409 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.253 409 G C 0.772 175.688 174.900 0.026 0.000 0.979 409 G CA 0.421 45.537 45.100 0.026 0.000 0.641 409 G HN 0.499 nan 8.290 nan 0.000 0.530 410 N N 0.647 119.361 118.700 0.023 0.000 2.028 410 N HA -0.109 4.631 4.740 -0.000 0.000 0.194 410 N C 2.264 177.791 175.510 0.029 0.000 1.050 410 N CA 2.126 55.190 53.050 0.023 0.000 0.848 410 N CB -0.831 37.668 38.487 0.019 0.000 1.038 410 N HN 0.444 nan 8.380 nan 0.000 0.423 411 T N 2.511 117.085 114.554 0.033 0.000 2.652 411 T HA -0.112 4.238 4.350 -0.000 0.000 0.267 411 T C 2.066 176.792 174.700 0.044 0.000 1.039 411 T CA 0.729 62.852 62.100 0.039 0.000 1.153 411 T CB -0.448 68.448 68.868 0.046 0.000 0.863 411 T HN 0.001 nan 8.240 nan 0.000 0.428 412 L N 1.229 122.481 121.223 0.048 0.000 2.013 412 L HA -0.121 4.219 4.340 -0.000 0.000 0.212 412 L C 2.777 179.674 176.870 0.044 0.000 1.073 412 L CA 1.780 56.651 54.840 0.053 0.000 0.753 412 L CB -1.258 40.835 42.059 0.057 0.000 0.890 412 L HN 0.274 nan 8.230 nan 0.000 0.432 413 S N -1.322 114.400 115.700 0.037 0.000 2.359 413 S HA -0.213 4.256 4.470 -0.000 0.000 0.224 413 S C 2.170 176.788 174.600 0.029 0.000 1.035 413 S CA 1.281 59.499 58.200 0.031 0.000 1.018 413 S CB -0.115 63.100 63.200 0.025 0.000 0.876 413 S HN 0.310 nan 8.310 nan 0.000 0.448 414 K N 0.787 121.204 120.400 0.029 0.000 2.057 414 K HA 0.048 4.368 4.320 -0.000 0.000 0.206 414 K C 2.207 178.825 176.600 0.030 0.000 1.050 414 K CA 1.125 57.428 56.287 0.027 0.000 0.935 414 K CB -1.155 31.361 32.500 0.026 0.000 0.715 414 K HN 0.367 nan 8.250 nan 0.000 0.439 415 V N 1.278 121.213 119.914 0.036 0.000 2.332 415 V HA -0.238 3.882 4.120 -0.000 0.000 0.248 415 V C 2.607 178.722 176.094 0.035 0.000 1.055 415 V CA 1.807 64.130 62.300 0.038 0.000 1.038 415 V CB -0.468 31.383 31.823 0.047 0.000 0.651 415 V HN 0.324 nan 8.190 nan 0.000 0.450 416 R N -0.127 120.395 120.500 0.037 0.000 2.081 416 R HA -0.199 4.141 4.340 -0.000 0.000 0.235 416 R C 2.302 178.619 176.300 0.029 0.000 1.131 416 R CA 1.906 58.027 56.100 0.035 0.000 0.960 416 R CB -0.167 30.155 30.300 0.038 0.000 0.856 416 R HN 0.630 nan 8.270 nan 0.000 0.436 417 E N 0.121 120.337 120.200 0.027 0.000 2.031 417 E HA -0.206 4.144 4.350 -0.000 0.000 0.193 417 E C 2.023 178.636 176.600 0.021 0.000 0.994 417 E CA 1.673 58.086 56.400 0.022 0.000 0.800 417 E CB -0.139 29.573 29.700 0.020 0.000 0.752 417 E HN 0.355 nan 8.360 nan 0.000 0.447 418 I N 1.043 121.627 120.570 0.023 0.000 2.151 418 I HA -0.320 3.850 4.170 -0.000 0.000 0.243 418 I C 2.312 178.441 176.117 0.021 0.000 1.080 418 I CA 1.182 62.495 61.300 0.021 0.000 1.339 418 I CB -0.230 37.785 38.000 0.024 0.000 1.039 418 I HN 0.131 nan 8.210 nan 0.000 0.409 419 L N -0.503 120.734 121.223 0.022 0.000 2.141 419 L HA -0.169 4.171 4.340 -0.000 0.000 0.209 419 L C 2.703 179.585 176.870 0.020 0.000 1.094 419 L CA 1.033 55.885 54.840 0.020 0.000 0.763 419 L CB -0.577 41.494 42.059 0.021 0.000 0.908 419 L HN 0.269 nan 8.230 nan 0.000 0.437 420 S N 0.629 116.342 115.700 0.021 0.000 2.370 420 S HA -0.186 4.284 4.470 -0.000 0.000 0.226 420 S C 2.018 176.629 174.600 0.018 0.000 1.033 420 S CA 1.258 59.470 58.200 0.021 0.000 1.011 420 S CB -0.252 62.961 63.200 0.021 0.000 0.852 420 S HN 0.344 nan 8.310 nan 0.000 0.457 421 L N 0.741 121.974 121.223 0.016 0.000 2.189 421 L HA -0.082 4.258 4.340 -0.000 0.000 0.214 421 L C 2.445 179.323 176.870 0.013 0.000 1.097 421 L CA 1.256 56.104 54.840 0.014 0.000 0.764 421 L CB -0.447 41.620 42.059 0.014 0.000 0.900 421 L HN 0.291 nan 8.230 nan 0.000 0.436 422 R N 0.191 120.699 120.500 0.014 0.000 2.319 422 R HA 0.027 4.367 4.340 -0.000 0.000 0.204 422 R C -0.174 176.133 176.300 0.012 0.000 0.954 422 R CA -0.040 56.068 56.100 0.012 0.000 1.066 422 R CB -0.144 30.163 30.300 0.011 0.000 0.991 422 R HN 0.275 nan 8.270 nan 0.000 0.486 423 E N 0.720 120.928 120.200 0.014 0.000 2.230 423 E HA -0.145 4.205 4.350 -0.000 0.000 0.206 423 E C -2.369 174.241 176.600 0.017 0.000 1.309 423 E CA -0.157 56.252 56.400 0.015 0.000 0.697 423 E CB -0.693 29.015 29.700 0.013 0.000 1.146 423 E HN 0.330 nan 8.360 nan 0.000 0.363 424 P HA -0.032 nan 4.420 nan 0.000 0.276 424 P C 0.460 177.778 177.300 0.029 0.000 1.244 424 P CA -0.217 62.896 63.100 0.022 0.000 0.801 424 P CB 1.061 32.773 31.700 0.021 0.000 1.006 425 K N 0.934 121.354 120.400 0.033 0.000 2.113 425 K HA -0.085 4.235 4.320 -0.000 0.000 0.208 425 K C 0.564 177.196 176.600 0.054 0.000 1.047 425 K CA 1.497 57.808 56.287 0.041 0.000 0.928 425 K CB -0.043 32.486 32.500 0.049 0.000 0.716 425 K HN 0.702 nan 8.250 nan 0.000 0.446 426 S N -1.438 114.303 115.700 0.069 0.000 2.587 426 S HA 0.502 4.972 4.470 -0.000 0.000 0.269 426 S C -1.197 173.457 174.600 0.090 0.000 1.154 426 S CA -1.237 57.015 58.200 0.086 0.000 0.824 426 S CB 1.531 64.807 63.200 0.126 0.000 1.118 426 S HN 0.066 nan 8.310 nan 0.000 0.462 427 L N 0.980 122.259 121.223 0.093 0.000 2.436 427 L HA 0.873 5.213 4.340 -0.000 0.000 0.268 427 L C -0.493 176.447 176.870 0.118 0.000 0.974 427 L CA -0.569 54.324 54.840 0.088 0.000 0.826 427 L CB 1.874 43.969 42.059 0.059 0.000 1.291 427 L HN 1.187 nan 8.230 nan 0.000 0.406 428 A N 4.453 127.360 122.820 0.144 0.000 2.566 428 A HA 0.868 5.188 4.320 -0.000 0.000 0.292 428 A C -1.472 176.216 177.584 0.173 0.000 1.112 428 A CA -0.490 51.663 52.037 0.194 0.000 0.707 428 A CB 1.903 21.120 19.000 0.361 0.000 1.302 428 A HN 0.580 nan 8.150 nan 0.000 0.409 429 I N 0.090 120.780 120.570 0.200 0.000 2.545 429 I HA 0.498 4.668 4.170 -0.000 0.000 0.292 429 I C -0.904 175.379 176.117 0.277 0.000 1.040 429 I CA -0.525 60.884 61.300 0.182 0.000 1.068 429 I CB 2.024 40.102 38.000 0.130 0.000 1.251 429 I HN 0.661 nan 8.210 nan 0.000 0.424 430 C N 4.815 124.263 119.300 0.246 0.000 2.381 430 C HA 0.686 5.145 4.460 -0.000 0.000 0.328 430 C C -0.083 175.127 174.990 0.367 0.000 1.190 430 C CA -0.074 59.133 59.018 0.315 0.000 1.369 430 C CB 0.736 28.587 27.740 0.185 0.000 2.029 430 C HN 0.871 nan 8.230 nan 0.000 0.448 431 T N 4.086 118.839 114.554 0.332 0.000 2.885 431 T HA 0.418 4.768 4.350 -0.000 0.000 0.285 431 T C 0.651 175.398 174.700 0.077 0.000 1.019 431 T CA -0.494 61.761 62.100 0.258 0.000 1.010 431 T CB 1.316 70.264 68.868 0.133 0.000 1.022 431 T HN 0.759 nan 8.240 nan 0.000 0.466 432 L N 4.686 125.670 121.223 -0.399 0.000 2.109 432 L HA 0.470 4.810 4.340 -0.000 0.000 0.207 432 L C -0.003 176.770 176.870 -0.162 0.000 1.086 432 L CA 1.592 56.010 54.840 -0.704 0.000 0.760 432 L CB -0.150 41.136 42.059 -1.288 0.000 0.910 432 L HN 0.553 nan 8.230 nan 0.000 0.437 433 L N -0.618 120.541 121.223 -0.106 0.000 2.341 433 L HA 0.456 4.796 4.340 -0.000 0.000 0.267 433 L C -1.376 175.505 176.870 0.019 0.000 1.009 433 L CA -0.894 53.943 54.840 -0.006 0.000 0.819 433 L CB 1.856 43.889 42.059 -0.044 0.000 1.323 433 L HN -0.099 nan 8.230 nan 0.000 0.425 434 D N 1.164 121.586 120.400 0.037 0.000 2.863 434 D HA 0.280 4.919 4.640 -0.000 0.000 0.245 434 D C -1.095 175.219 176.300 0.024 0.000 1.211 434 D CA -0.487 53.532 54.000 0.031 0.000 0.888 434 D CB 1.855 42.674 40.800 0.032 0.000 1.483 434 D HN 0.289 nan 8.370 nan 0.000 0.533 435 K N 4.929 125.339 120.400 0.016 0.000 2.499 435 K HA 0.278 4.598 4.320 -0.000 0.000 0.215 435 K C -1.922 174.683 176.600 0.007 0.000 1.041 435 K CA -1.766 54.526 56.287 0.009 0.000 1.031 435 K CB 1.701 34.203 32.500 0.004 0.000 1.479 435 K HN 0.202 nan 8.250 nan 0.000 0.518 436 P HA -0.303 nan 4.420 nan 0.000 0.216 436 P C 1.448 178.749 177.300 0.001 0.000 1.157 436 P CA 1.542 64.645 63.100 0.004 0.000 0.880 436 P CB 0.218 31.919 31.700 0.003 0.000 0.791 437 S N -0.486 115.214 115.700 -0.001 0.000 2.402 437 S HA -0.200 4.270 4.470 -0.000 0.000 0.233 437 S C 1.866 176.462 174.600 -0.006 0.000 1.030 437 S CA 1.151 59.348 58.200 -0.004 0.000 1.003 437 S CB -1.005 62.191 63.200 -0.006 0.000 0.813 437 S HN 0.142 nan 8.310 nan 0.000 0.477 438 R N 0.330 120.827 120.500 -0.005 0.000 2.310 438 R HA 0.268 4.608 4.340 -0.000 0.000 0.202 438 R C 0.437 176.736 176.300 -0.003 0.000 0.933 438 R CA -0.223 55.873 56.100 -0.007 0.000 1.054 438 R CB -0.059 30.235 30.300 -0.010 0.000 0.985 438 R HN 0.208 nan 8.270 nan 0.000 0.489 439 R N 1.816 122.317 120.500 0.001 0.000 2.583 439 R HA -0.103 4.237 4.340 -0.000 0.000 0.274 439 R C 0.466 176.767 176.300 0.002 0.000 0.998 439 R CA 1.042 57.144 56.100 0.004 0.000 1.081 439 R CB 0.267 30.570 30.300 0.004 0.000 0.940 439 R HN 0.210 nan 8.270 nan 0.000 0.413 440 E N 1.546 121.748 120.200 0.004 0.000 2.500 440 E HA 0.135 4.485 4.350 -0.000 0.000 0.217 440 E C -0.569 176.034 176.600 0.005 0.000 0.848 440 E CA 0.065 56.467 56.400 0.003 0.000 1.217 440 E CB 0.968 30.670 29.700 0.003 0.000 1.217 440 E HN 0.220 nan 8.360 nan 0.000 0.573 441 V N 2.461 122.380 119.914 0.008 0.000 2.482 441 V HA 0.187 4.307 4.120 -0.000 0.000 0.295 441 V C -0.677 175.423 176.094 0.010 0.000 1.026 441 V CA -1.073 61.233 62.300 0.009 0.000 0.856 441 V CB 1.416 33.246 31.823 0.012 0.000 1.001 441 V HN 0.102 nan 8.190 nan 0.000 0.424 442 N N 3.222 121.927 118.700 0.007 0.000 2.468 442 N HA 0.357 5.097 4.740 -0.000 0.000 0.265 442 N C -0.838 174.678 175.510 0.010 0.000 1.199 442 N CA 0.363 53.417 53.050 0.007 0.000 0.928 442 N CB 1.176 39.665 38.487 0.003 0.000 1.059 442 N HN 0.564 nan 8.380 nan 0.000 0.467 443 V N 4.853 124.774 119.914 0.012 0.000 2.888 443 V HA 0.584 4.704 4.120 -0.000 0.000 0.309 443 V C -2.467 173.636 176.094 0.015 0.000 1.114 443 V CA -1.869 60.441 62.300 0.017 0.000 0.940 443 V CB 1.881 33.718 31.823 0.025 0.000 1.021 443 V HN 0.694 nan 8.190 nan 0.000 0.426 444 P HA 0.353 nan 4.420 nan 0.000 0.268 444 P C -1.298 176.014 177.300 0.019 0.000 1.205 444 P CA -0.005 63.098 63.100 0.006 0.000 0.771 444 P CB 0.756 32.459 31.700 0.005 0.000 0.858 445 V N 3.020 122.937 119.914 0.005 0.000 2.516 445 V HA 0.078 4.198 4.120 -0.000 0.000 0.271 445 V C 0.732 176.809 176.094 -0.029 0.000 0.992 445 V CA -0.344 61.972 62.300 0.027 0.000 0.857 445 V CB 1.072 32.918 31.823 0.039 0.000 1.047 445 V HN 0.397 nan 8.190 nan 0.000 0.455 446 E N 2.605 122.769 120.200 -0.061 0.000 2.110 446 E HA -0.016 4.334 4.350 -0.000 0.000 0.193 446 E C -0.203 176.010 176.600 -0.645 0.000 0.988 446 E CA 1.668 57.844 56.400 -0.374 0.000 0.804 446 E CB 0.031 29.480 29.700 -0.418 0.000 0.745 446 E HN 0.636 nan 8.360 nan 0.000 0.458 447 F N -0.370 119.613 119.950 0.054 0.000 2.539 447 F HA 0.492 5.019 4.527 -0.000 0.000 0.318 447 F C -0.303 175.538 175.800 0.068 0.000 1.135 447 F CA -0.829 57.204 58.000 0.056 0.000 0.915 447 F CB 1.390 40.434 39.000 0.075 0.000 1.176 447 F HN -0.275 nan 8.300 nan 0.000 0.440 448 I N 1.518 122.191 120.570 0.172 0.000 2.545 448 I HA 0.424 4.593 4.170 -0.000 0.000 0.292 448 I C 0.834 176.966 176.117 0.025 0.000 1.040 448 I CA -0.596 60.763 61.300 0.099 0.000 1.068 448 I CB 2.289 40.312 38.000 0.038 0.000 1.251 448 I HN 0.821 nan 8.210 nan 0.000 0.424 449 G N 5.210 114.009 108.800 -0.001 0.000 2.408 449 G HA2 0.136 4.096 3.960 -0.000 0.000 0.213 449 G HA3 0.136 4.096 3.960 -0.000 0.000 0.213 449 G C 0.096 174.650 174.900 -0.577 0.000 1.177 449 G CA 0.655 45.639 45.100 -0.194 0.000 0.802 449 G HN 0.392 nan 8.290 nan 0.000 0.533 450 F N -0.550 119.361 119.950 -0.064 0.000 2.591 450 F HA 0.586 5.113 4.527 -0.000 0.000 0.309 450 F C -0.339 175.434 175.800 -0.046 0.000 1.098 450 F CA -0.861 57.105 58.000 -0.058 0.000 0.937 450 F CB 2.469 41.418 39.000 -0.084 0.000 1.250 450 F HN -0.228 nan 8.300 nan 0.000 0.447 451 S N 3.439 119.218 115.700 0.131 0.000 2.433 451 S HA 0.802 5.272 4.470 -0.000 0.000 0.310 451 S C -0.651 173.993 174.600 0.074 0.000 1.097 451 S CA -0.570 57.672 58.200 0.070 0.000 1.103 451 S CB 0.517 63.736 63.200 0.031 0.000 0.992 451 S HN 0.515 nan 8.310 nan 0.000 0.469 452 I N 1.539 122.138 120.570 0.048 0.000 2.934 452 I HA 0.766 4.936 4.170 -0.000 0.000 0.306 452 I C -2.691 173.433 176.117 0.012 0.000 1.110 452 I CA -2.830 58.486 61.300 0.027 0.000 1.019 452 I CB 2.063 40.069 38.000 0.010 0.000 1.227 452 I HN 0.336 nan 8.210 nan 0.000 0.434 453 P HA 0.071 nan 4.420 nan 0.000 0.277 453 P C -0.754 176.544 177.300 -0.003 0.000 1.276 453 P CA -0.081 63.020 63.100 0.000 0.000 0.788 453 P CB 0.481 32.180 31.700 -0.002 0.000 1.114 454 D N 0.628 121.024 120.400 -0.007 0.000 2.662 454 D HA 0.021 4.661 4.640 -0.000 0.000 0.228 454 D C -0.159 176.135 176.300 -0.009 0.000 1.093 454 D CA 0.290 54.282 54.000 -0.013 0.000 1.075 454 D CB -0.489 40.297 40.800 -0.023 0.000 1.122 454 D HN 0.082 nan 8.370 nan 0.000 0.475 455 E N 0.774 120.976 120.200 0.003 0.000 2.283 455 E HA 0.092 4.442 4.350 -0.000 0.000 0.271 455 E C -0.213 176.434 176.600 0.078 0.000 1.031 455 E CA -0.651 55.764 56.400 0.025 0.000 0.868 455 E CB 1.180 30.884 29.700 0.006 0.000 1.094 455 E HN 0.367 nan 8.360 nan 0.000 0.401 456 F N 3.804 123.687 119.950 -0.112 0.000 2.566 456 F HA 0.097 4.624 4.527 -0.000 0.000 0.349 456 F C 0.159 175.861 175.800 -0.163 0.000 1.245 456 F CA -0.812 57.093 58.000 -0.158 0.000 1.169 456 F CB 0.056 38.934 39.000 -0.204 0.000 1.470 456 F HN 0.101 nan 8.300 nan 0.000 0.634 457 V N 4.646 124.651 119.914 0.152 0.000 2.834 457 V HA 0.839 4.959 4.120 -0.000 0.000 0.313 457 V C -0.457 175.615 176.094 -0.036 0.000 1.060 457 V CA -0.492 61.796 62.300 -0.021 0.000 0.989 457 V CB 1.248 33.056 31.823 -0.026 0.000 1.041 457 V HN 0.457 nan 8.190 nan 0.000 0.459 458 V N -1.192 118.656 119.914 -0.110 0.000 3.232 458 V HA 1.099 5.219 4.120 -0.000 0.000 0.303 458 V C 0.152 176.193 176.094 -0.089 0.000 1.311 458 V CA -0.161 62.096 62.300 -0.071 0.000 1.061 458 V CB 0.861 32.609 31.823 -0.124 0.000 1.085 458 V HN 2.695 nan 8.190 nan 0.000 0.447 459 G N -0.441 108.330 108.800 -0.049 0.000 2.661 459 G HA2 0.210 4.170 3.960 -0.000 0.000 0.685 459 G HA3 0.210 4.170 3.960 -0.000 0.000 0.685 459 G C -0.520 174.381 174.900 0.002 0.000 1.298 459 G CA 0.363 45.398 45.100 -0.108 0.000 0.855 459 G HN 2.517 nan 8.290 nan 0.000 0.560 460 Y N -0.294 119.896 120.300 -0.185 0.000 3.108 460 Y HA -0.081 4.469 4.550 -0.000 0.000 0.208 460 Y C 2.095 177.883 175.900 -0.186 0.000 1.245 460 Y CA 3.333 61.327 58.100 -0.177 0.000 1.171 460 Y CB -0.996 37.368 38.460 -0.160 0.000 1.331 460 Y HN 2.764 nan 8.280 nan 0.000 0.534 461 G N -0.608 108.105 108.800 -0.144 0.000 2.254 461 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.225 461 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.225 461 G C 0.232 175.181 174.900 0.082 0.000 1.003 461 G CA -0.127 44.935 45.100 -0.062 0.000 0.622 461 G HN 0.505 nan 8.290 nan 0.000 0.507 462 I N 3.230 123.840 120.570 0.066 0.000 2.371 462 I HA 0.381 4.551 4.170 -0.000 0.000 0.290 462 I C 0.235 176.420 176.117 0.113 0.000 1.028 462 I CA -0.531 60.823 61.300 0.089 0.000 1.345 462 I CB 0.977 39.017 38.000 0.066 0.000 1.407 462 I HN 0.400 nan 8.210 nan 0.000 0.501 463 D N 6.436 126.927 120.400 0.151 0.000 2.494 463 D HA 0.269 4.909 4.640 -0.000 0.000 0.259 463 D C -1.251 175.240 176.300 0.318 0.000 1.109 463 D CA -0.483 53.633 54.000 0.193 0.000 1.040 463 D CB 2.305 43.191 40.800 0.142 0.000 1.175 463 D HN 0.589 nan 8.370 nan 0.000 0.584 464 Y N -0.650 119.756 120.300 0.178 0.000 2.294 464 Y HA 0.380 4.929 4.550 -0.000 0.000 0.329 464 Y C -0.509 175.491 175.900 0.167 0.000 1.135 464 Y CA -0.232 57.998 58.100 0.217 0.000 1.213 464 Y CB 0.540 39.133 38.460 0.221 0.000 1.141 464 Y HN 0.853 nan 8.280 nan 0.000 0.446 465 A N 3.232 126.076 122.820 0.041 0.000 2.800 465 A HA -0.050 4.270 4.320 -0.000 0.000 0.292 465 A C 0.697 178.227 177.584 -0.090 0.000 1.474 465 A CA 1.829 53.790 52.037 -0.126 0.000 0.744 465 A CB -2.579 16.184 19.000 -0.396 0.000 1.044 465 A HN 2.306 nan 8.150 nan 0.000 0.489 466 Q N -2.186 117.607 119.800 -0.012 0.000 2.439 466 Q HA -0.152 4.188 4.340 -0.000 0.000 0.325 466 Q C 0.088 176.040 176.000 -0.080 0.000 1.372 466 Q CA 2.934 58.723 55.803 -0.022 0.000 0.909 466 Q CB -2.158 26.563 28.738 -0.028 0.000 1.167 466 Q HN 1.961 nan 8.270 nan 0.000 0.418 467 R N -2.393 118.042 120.500 -0.110 0.000 2.734 467 R HA 0.650 4.990 4.340 -0.000 0.000 0.271 467 R C -0.018 176.106 176.300 -0.294 0.000 1.021 467 R CA -0.574 55.321 56.100 -0.341 0.000 0.893 467 R CB 0.841 30.733 30.300 -0.681 0.000 1.244 467 R HN 0.698 nan 8.270 nan 0.000 0.464 468 Y N -1.583 118.603 120.300 -0.191 0.000 4.916 468 Y HA -0.333 4.217 4.550 -0.000 0.000 0.247 468 Y C 1.552 177.228 175.900 -0.374 0.000 0.962 468 Y CA 1.015 58.898 58.100 -0.362 0.000 1.933 468 Y CB -1.605 36.745 38.460 -0.182 0.000 1.451 468 Y HN 0.678 nan 8.280 nan 0.000 0.539 469 R N 0.840 121.258 120.500 -0.136 0.000 2.152 469 R HA -0.179 4.161 4.340 -0.000 0.000 0.232 469 R C 1.657 177.972 176.300 0.024 0.000 1.117 469 R CA 1.997 58.106 56.100 0.016 0.000 0.981 469 R CB -0.253 30.127 30.300 0.133 0.000 0.870 469 R HN 0.827 nan 8.270 nan 0.000 0.451 470 H N -2.286 116.830 119.070 0.075 0.000 2.539 470 H HA 0.170 4.726 4.556 -0.000 0.000 0.269 470 H C -0.154 175.164 175.328 -0.017 0.000 0.980 470 H CA -0.651 55.432 56.048 0.059 0.000 1.152 470 H CB -0.020 29.770 29.762 0.047 0.000 1.407 470 H HN -0.059 nan 8.280 nan 0.000 0.564 471 L N 3.840 124.899 121.223 -0.273 0.000 2.490 471 L HA 0.068 4.407 4.340 -0.000 0.000 0.274 471 L C -1.131 175.615 176.870 -0.206 0.000 1.201 471 L CA -1.893 52.763 54.840 -0.306 0.000 0.869 471 L CB 0.740 42.446 42.059 -0.589 0.000 1.123 471 L HN 0.237 nan 8.230 nan 0.000 0.484 472 P HA -0.038 nan 4.420 nan 0.000 0.245 472 P C -0.894 176.528 177.300 0.203 0.000 1.212 472 P CA 0.628 63.791 63.100 0.104 0.000 0.774 472 P CB 0.039 31.837 31.700 0.164 0.000 0.999 473 Y N -2.111 118.259 120.300 0.116 0.000 2.609 473 Y HA 0.607 5.157 4.550 -0.000 0.000 0.342 473 Y C -0.384 175.495 175.900 -0.036 0.000 1.058 473 Y CA -2.386 55.721 58.100 0.012 0.000 1.055 473 Y CB 0.462 38.907 38.460 -0.026 0.000 1.292 473 Y HN -0.381 nan 8.280 nan 0.000 0.476 474 I N 2.671 123.288 120.570 0.078 0.000 2.325 474 I HA 0.485 4.654 4.170 -0.000 0.000 0.291 474 I C 0.546 176.732 176.117 0.115 0.000 1.019 474 I CA -0.081 61.200 61.300 -0.031 0.000 1.302 474 I CB 0.446 38.329 38.000 -0.196 0.000 1.401 474 I HN 0.932 nan 8.210 nan 0.000 0.485 475 G N 6.133 114.972 108.800 0.065 0.000 2.568 475 G HA2 0.647 4.607 3.960 -0.000 0.000 0.313 475 G HA3 0.647 4.607 3.960 -0.000 0.000 0.313 475 G C -0.815 174.022 174.900 -0.105 0.000 1.227 475 G CA -0.697 44.447 45.100 0.073 0.000 0.979 475 G HN 0.617 nan 8.290 nan 0.000 0.486 476 K N -0.441 119.878 120.400 -0.136 0.000 2.244 476 K HA 0.600 4.920 4.320 -0.000 0.000 0.260 476 K C -0.961 175.449 176.600 -0.317 0.000 0.951 476 K CA -0.726 55.444 56.287 -0.196 0.000 0.826 476 K CB 2.256 34.686 32.500 -0.116 0.000 1.108 476 K HN 0.162 nan 8.250 nan 0.000 0.433 477 V N 5.105 124.678 119.914 -0.569 0.000 2.397 477 V HA 0.090 4.210 4.120 -0.000 0.000 0.262 477 V C 0.241 176.090 176.094 -0.408 0.000 1.047 477 V CA -0.532 61.309 62.300 -0.765 0.000 1.003 477 V CB -0.017 30.744 31.823 -1.771 0.000 1.037 477 V HN 0.721 nan 8.190 nan 0.000 0.480 478 I N 6.260 126.707 120.570 -0.204 0.000 2.379 478 I HA 0.154 4.324 4.170 -0.000 0.000 0.290 478 I C 0.139 176.270 176.117 0.024 0.000 1.063 478 I CA -0.495 60.769 61.300 -0.060 0.000 1.351 478 I CB 1.080 39.064 38.000 -0.026 0.000 1.410 478 I HN 0.405 nan 8.210 nan 0.000 0.505 479 L N 7.676 128.938 121.223 0.065 0.000 2.387 479 L HA 0.238 4.578 4.340 -0.000 0.000 0.267 479 L C 0.711 177.651 176.870 0.118 0.000 1.197 479 L CA 0.204 55.130 54.840 0.144 0.000 1.070 479 L CB -0.006 42.150 42.059 0.162 0.000 1.349 479 L HN 0.497 nan 8.230 nan 0.000 0.422 480 L N 1.407 122.701 121.223 0.119 0.000 2.506 480 L HA 0.444 4.784 4.340 -0.000 0.000 0.281 480 L C 0.781 177.694 176.870 0.071 0.000 1.228 480 L CA 0.661 55.546 54.840 0.076 0.000 0.850 480 L CB -1.213 40.882 42.059 0.059 0.000 1.110 480 L HN 0.713 nan 8.230 nan 0.000 0.496 481 D N 0.000 120.430 120.400 0.050 0.000 6.856 481 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 481 D CA 0.000 54.027 54.000 0.045 0.000 0.868 481 D CB 0.000 40.821 40.800 0.035 0.000 0.688 481 D HN 0.000 nan 8.370 nan 0.000 0.683