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 3bwl_1_C DATA FIRST_RESID 395 DATA SEQUENCE LEETSSRLEA LFENSPDXID VLDADGTICE VNQRFCAELG YDESEVLGRS DATA SEQUENCE IWEFDLXFDA EDVQTQLSGF SVDERRKFEG LYERRDGSTX SVEVHLLRFN DATA SEQUENCE LEGEDRFLAI SRDI 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 395 L HA 0.000 nan 4.340 nan 0.000 0.249 395 L C 0.000 176.866 176.870 -0.006 0.000 1.165 395 L CA 0.000 54.836 54.840 -0.006 0.000 0.813 395 L CB 0.000 42.054 42.059 -0.008 0.000 0.961 396 E N 1.374 121.571 120.200 -0.005 0.000 2.153 396 E HA -0.231 4.152 4.350 0.055 0.000 0.194 396 E C 1.413 178.011 176.600 -0.003 0.000 0.988 396 E CA 1.881 58.278 56.400 -0.005 0.000 0.811 396 E CB 0.209 29.906 29.700 -0.004 0.000 0.746 396 E HN 0.757 nan 8.360 nan 0.000 0.466 397 E N -0.571 119.628 120.200 -0.001 0.000 2.077 397 E HA -0.151 4.231 4.350 0.055 0.000 0.193 397 E C 2.064 178.665 176.600 0.001 0.000 0.989 397 E CA 1.636 58.037 56.400 0.001 0.000 0.800 397 E CB -0.548 29.153 29.700 0.001 0.000 0.746 397 E HN -0.010 nan 8.360 nan 0.000 0.452 398 T N 0.754 115.307 114.554 -0.001 0.000 2.674 398 T HA -0.222 4.161 4.350 0.055 0.000 0.265 398 T C 2.105 176.804 174.700 -0.003 0.000 1.039 398 T CA 1.641 63.740 62.100 -0.001 0.000 1.150 398 T CB -0.456 68.409 68.868 -0.004 0.000 0.864 398 T HN 0.249 nan 8.240 nan 0.000 0.427 399 S N 0.483 116.179 115.700 -0.007 0.000 2.374 399 S HA -0.168 4.334 4.470 0.055 0.000 0.227 399 S C 2.363 176.961 174.600 -0.003 0.000 1.037 399 S CA 1.958 60.151 58.200 -0.012 0.000 1.024 399 S CB -0.646 62.544 63.200 -0.016 0.000 0.861 399 S HN 0.443 nan 8.310 nan 0.000 0.456 400 S N 0.577 116.278 115.700 0.002 0.000 2.368 400 S HA -0.076 4.426 4.470 0.055 0.000 0.225 400 S C 2.083 176.694 174.600 0.017 0.000 1.030 400 S CA 1.355 59.561 58.200 0.009 0.000 0.999 400 S CB -0.477 62.727 63.200 0.008 0.000 0.844 400 S HN 0.602 nan 8.310 nan 0.000 0.459 401 R N 0.218 120.727 120.500 0.015 0.000 2.070 401 R HA -0.031 4.342 4.340 0.055 0.000 0.233 401 R C 2.375 178.693 176.300 0.030 0.000 1.137 401 R CA 1.746 57.857 56.100 0.020 0.000 0.945 401 R CB -0.519 29.790 30.300 0.014 0.000 0.845 401 R HN 0.436 nan 8.270 nan 0.000 0.430 402 L N 0.416 121.653 121.223 0.024 0.000 2.046 402 L HA -0.181 4.192 4.340 0.055 0.000 0.208 402 L C 2.620 179.527 176.870 0.061 0.000 1.077 402 L CA 1.627 56.486 54.840 0.032 0.000 0.747 402 L CB -0.496 41.566 42.059 0.004 0.000 0.896 402 L HN 0.380 nan 8.230 nan 0.000 0.432 403 E N 0.225 120.452 120.200 0.045 0.000 2.085 403 E HA -0.276 4.107 4.350 0.055 0.000 0.194 403 E C 2.199 178.875 176.600 0.127 0.000 0.994 403 E CA 1.337 57.786 56.400 0.081 0.000 0.801 403 E CB -0.021 29.707 29.700 0.045 0.000 0.743 403 E HN 0.479 nan 8.360 nan 0.000 0.453 404 A N 0.682 123.550 122.820 0.079 0.000 1.930 404 A HA -0.121 4.232 4.320 0.055 0.000 0.217 404 A C 2.165 179.792 177.584 0.071 0.000 1.175 404 A CA 0.964 53.040 52.037 0.065 0.000 0.627 404 A CB -0.512 18.512 19.000 0.039 0.000 0.815 404 A HN 0.297 nan 8.150 nan 0.000 0.443 405 L N -2.203 119.070 121.223 0.083 0.000 2.093 405 L HA -0.112 4.260 4.340 0.055 0.000 0.208 405 L C 2.456 179.390 176.870 0.106 0.000 1.085 405 L CA 1.339 56.225 54.840 0.075 0.000 0.755 405 L CB -0.478 41.624 42.059 0.071 0.000 0.904 405 L HN 0.514 nan 8.230 nan 0.000 0.435 406 F N 1.163 121.110 119.950 -0.005 0.000 2.084 406 F HA -0.177 4.376 4.527 0.043 0.000 0.296 406 F C 2.609 178.407 175.800 -0.003 0.000 1.111 406 F CA 1.534 59.530 58.000 -0.007 0.000 1.224 406 F CB -0.046 38.949 39.000 -0.009 0.000 0.991 406 F HN -0.014 nan 8.300 nan 0.000 0.471 407 E N 0.178 120.425 120.200 0.078 0.000 2.106 407 E HA -0.172 4.211 4.350 0.055 0.000 0.192 407 E C 1.669 178.226 176.600 -0.072 0.000 0.984 407 E CA 1.052 57.434 56.400 -0.031 0.000 0.806 407 E CB -0.691 29.051 29.700 0.070 0.000 0.750 407 E HN 0.533 nan 8.360 nan 0.000 0.458 408 N N 1.096 119.777 118.700 -0.032 0.000 2.412 408 N HA -0.050 4.723 4.740 0.055 0.000 0.184 408 N C 0.464 175.944 175.510 -0.050 0.000 1.101 408 N CA 0.043 53.074 53.050 -0.032 0.000 0.881 408 N CB 0.226 38.709 38.487 -0.006 0.000 0.969 408 N HN -0.054 nan 8.380 nan 0.000 0.459 409 S N 2.596 118.247 115.700 -0.082 0.000 2.702 409 S HA -0.024 4.479 4.470 0.055 0.000 0.314 409 S C -1.185 173.376 174.600 -0.065 0.000 1.244 409 S CA -0.974 57.179 58.200 -0.079 0.000 1.058 409 S CB 0.890 64.012 63.200 -0.131 0.000 0.783 409 S HN 0.130 nan 8.310 nan 0.000 0.503 410 P HA 0.026 nan 4.420 nan 0.000 0.222 410 P C -0.007 177.274 177.300 -0.032 0.000 1.147 410 P CA 0.918 63.999 63.100 -0.031 0.000 0.790 410 P CB 0.030 31.719 31.700 -0.019 0.000 0.780 414 D N 4.850 125.184 120.400 -0.111 0.000 2.645 414 D HA 0.758 5.431 4.640 0.055 0.000 0.228 414 D C -1.449 174.815 176.300 -0.060 0.000 1.148 414 D CA -0.711 53.140 54.000 -0.247 0.000 0.860 414 D CB 2.547 43.014 40.800 -0.554 0.000 1.548 414 D HN 0.154 nan 8.370 nan 0.000 0.460 415 V N 1.088 120.976 119.914 -0.044 0.000 2.604 415 V HA 0.508 4.660 4.120 0.055 0.000 0.305 415 V C -0.321 175.775 176.094 0.004 0.000 1.043 415 V CA -0.719 61.611 62.300 0.050 0.000 0.888 415 V CB 1.294 33.169 31.823 0.086 0.000 0.995 415 V HN 0.549 nan 8.190 nan 0.000 0.429 416 L N 3.322 124.592 121.223 0.078 0.000 2.319 416 L HA 0.667 5.040 4.340 0.055 0.000 0.267 416 L C -0.335 176.615 176.870 0.133 0.000 1.011 416 L CA -0.894 53.971 54.840 0.042 0.000 0.818 416 L CB 2.124 44.175 42.059 -0.013 0.000 1.316 416 L HN 0.765 nan 8.230 nan 0.000 0.432 417 D N 0.743 121.186 120.400 0.072 0.000 2.478 417 D HA 0.263 4.936 4.640 0.055 0.000 0.269 417 D C 0.828 177.227 176.300 0.164 0.000 1.232 417 D CA -0.334 53.737 54.000 0.119 0.000 1.059 417 D CB 0.942 41.771 40.800 0.048 0.000 1.104 417 D HN 0.524 nan 8.370 nan 0.000 0.566 418 A N -0.624 122.313 122.820 0.195 0.000 2.172 418 A HA -0.103 4.250 4.320 0.055 0.000 0.216 418 A C 1.108 178.732 177.584 0.066 0.000 1.154 418 A CA 1.061 53.226 52.037 0.214 0.000 0.701 418 A CB -0.474 18.663 19.000 0.229 0.000 0.789 418 A HN 0.511 nan 8.150 nan 0.000 0.465 419 D N -1.324 119.114 120.400 0.063 0.000 2.340 419 D HA 0.269 4.942 4.640 0.055 0.000 0.217 419 D C 1.285 177.658 176.300 0.121 0.000 1.081 419 D CA 0.925 54.985 54.000 0.100 0.000 0.842 419 D CB 0.260 41.128 40.800 0.114 0.000 0.934 419 D HN 0.534 nan 8.370 nan 0.000 0.511 420 G N 1.127 109.920 108.800 -0.013 0.000 2.159 420 G HA2 -0.264 3.729 3.960 0.055 0.000 0.256 420 G HA3 -0.264 3.729 3.960 0.055 0.000 0.256 420 G C 0.525 175.284 174.900 -0.234 0.000 0.977 420 G CA 0.257 45.295 45.100 -0.102 0.000 0.652 420 G HN 0.282 nan 8.290 nan 0.000 0.531 421 T N 1.167 115.625 114.554 -0.159 0.000 2.884 421 T HA 0.486 4.869 4.350 0.055 0.000 0.298 421 T C 0.997 175.610 174.700 -0.145 0.000 0.998 421 T CA 0.000 61.995 62.100 -0.175 0.000 1.124 421 T CB 1.260 70.068 68.868 -0.099 0.000 0.931 421 T HN 0.300 nan 8.240 nan 0.000 0.531 422 I N 2.832 123.298 120.570 -0.173 0.000 2.436 422 I HA 0.075 4.278 4.170 0.055 0.000 0.289 422 I C 0.980 177.009 176.117 -0.145 0.000 1.083 422 I CA -0.372 60.814 61.300 -0.189 0.000 1.372 422 I CB 0.445 38.279 38.000 -0.276 0.000 1.408 422 I HN 0.841 nan 8.210 nan 0.000 0.516 423 C N 4.146 123.378 119.300 -0.113 0.000 2.527 423 C HA 0.162 4.655 4.460 0.055 0.000 0.280 423 C C 1.010 175.949 174.990 -0.084 0.000 1.353 423 C CA 0.159 59.128 59.018 -0.081 0.000 1.749 423 C CB -0.704 27.006 27.740 -0.050 0.000 2.088 423 C HN 0.805 nan 8.230 nan 0.000 0.508 424 E N -0.295 119.848 120.200 -0.096 0.000 2.375 424 E HA 0.533 4.915 4.350 0.055 0.000 0.280 424 E C -1.601 174.936 176.600 -0.106 0.000 0.972 424 E CA -0.260 56.103 56.400 -0.062 0.000 0.782 424 E CB 2.050 31.743 29.700 -0.011 0.000 1.229 424 E HN 0.107 nan 8.360 nan 0.000 0.439 425 V N 0.802 120.666 119.914 -0.082 0.000 3.049 425 V HA 0.648 4.800 4.120 0.055 0.000 0.309 425 V C -0.680 175.399 176.094 -0.025 0.000 1.148 425 V CA -1.110 61.053 62.300 -0.229 0.000 0.990 425 V CB 1.574 33.055 31.823 -0.571 0.000 1.039 425 V HN 0.811 nan 8.190 nan 0.000 0.430 426 N N 1.720 120.295 118.700 -0.207 0.000 2.458 426 N HA 0.248 5.021 4.740 0.055 0.000 0.271 426 N C 0.801 176.253 175.510 -0.096 0.000 1.210 426 N CA -0.035 52.828 53.050 -0.311 0.000 0.978 426 N CB 1.325 39.234 38.487 -0.963 0.000 1.206 426 N HN 0.938 nan 8.380 nan 0.000 0.536 427 Q N -0.302 119.457 119.800 -0.070 0.000 2.112 427 Q HA -0.235 4.138 4.340 0.055 0.000 0.206 427 Q C 1.758 177.749 176.000 -0.015 0.000 0.987 427 Q CA 1.798 57.592 55.803 -0.016 0.000 0.858 427 Q CB -0.009 28.722 28.738 -0.012 0.000 0.905 427 Q HN 0.612 nan 8.270 nan 0.000 0.420 428 R N -0.246 120.220 120.500 -0.055 0.000 2.073 428 R HA -0.156 4.217 4.340 0.055 0.000 0.234 428 R C 1.864 178.153 176.300 -0.019 0.000 1.134 428 R CA 1.840 57.913 56.100 -0.046 0.000 0.952 428 R CB -0.936 29.319 30.300 -0.074 0.000 0.850 428 R HN 0.425 nan 8.270 nan 0.000 0.433 429 F N -0.017 119.834 119.950 -0.165 0.000 2.065 429 F HA -0.337 4.223 4.527 0.055 0.000 0.298 429 F C 2.214 177.923 175.800 -0.152 0.000 1.112 429 F CA 2.070 59.955 58.000 -0.192 0.000 1.212 429 F CB -0.554 38.297 39.000 -0.248 0.000 0.975 429 F HN 0.099 nan 8.300 nan 0.000 0.476 430 C N 0.458 119.878 119.300 0.200 0.000 2.413 430 C HA -0.155 4.337 4.460 0.055 0.000 0.276 430 C C 3.136 178.153 174.990 0.046 0.000 1.236 430 C CA 1.106 60.211 59.018 0.144 0.000 1.735 430 C CB -1.905 25.908 27.740 0.122 0.000 2.031 430 C HN 0.666 nan 8.230 nan 0.000 0.474 431 A N 0.618 123.443 122.820 0.008 0.000 1.883 431 A HA -0.189 4.163 4.320 0.055 0.000 0.217 431 A C 2.129 179.684 177.584 -0.048 0.000 1.186 431 A CA 1.716 53.742 52.037 -0.017 0.000 0.624 431 A CB -0.533 18.455 19.000 -0.019 0.000 0.822 431 A HN 0.640 nan 8.150 nan 0.000 0.444 432 E N -0.235 119.916 120.200 -0.082 0.000 2.150 432 E HA -0.092 4.290 4.350 0.055 0.000 0.193 432 E C 1.773 178.308 176.600 -0.109 0.000 0.985 432 E CA 0.929 57.270 56.400 -0.099 0.000 0.814 432 E CB -0.202 29.421 29.700 -0.128 0.000 0.752 432 E HN 0.675 nan 8.360 nan 0.000 0.466 433 L N -0.842 120.299 121.223 -0.136 0.000 2.585 433 L HA 0.190 4.562 4.340 0.055 0.000 0.226 433 L C 1.280 178.095 176.870 -0.093 0.000 1.113 433 L CA 0.415 55.213 54.840 -0.071 0.000 0.876 433 L CB 0.181 42.201 42.059 -0.065 0.000 1.072 433 L HN 0.186 nan 8.230 nan 0.000 0.468 434 G N -0.439 108.305 108.800 -0.094 0.000 2.136 434 G HA2 -0.302 3.691 3.960 0.055 0.000 0.242 434 G HA3 -0.302 3.691 3.960 0.055 0.000 0.242 434 G C -0.214 174.548 174.900 -0.230 0.000 0.989 434 G CA -0.248 44.752 45.100 -0.166 0.000 0.682 434 G HN 0.262 nan 8.290 nan 0.000 0.522 435 Y N 0.045 120.354 120.300 0.015 0.000 2.457 435 Y HA 0.562 5.145 4.550 0.056 0.000 0.333 435 Y C 0.631 176.554 175.900 0.037 0.000 1.119 435 Y CA -0.771 57.359 58.100 0.050 0.000 1.143 435 Y CB 1.217 39.737 38.460 0.099 0.000 1.230 435 Y HN 0.180 nan 8.280 nan 0.000 0.469 436 D N 0.847 121.382 120.400 0.224 0.000 2.341 436 D HA 0.013 4.685 4.640 0.055 0.000 0.245 436 D C 1.140 177.516 176.300 0.127 0.000 1.106 436 D CA 0.047 54.129 54.000 0.136 0.000 0.905 436 D CB 0.879 41.740 40.800 0.101 0.000 1.202 436 D HN 0.732 nan 8.370 nan 0.000 0.426 437 E N 1.031 121.275 120.200 0.074 0.000 2.130 437 E HA -0.225 4.157 4.350 0.055 0.000 0.196 437 E C 1.251 177.862 176.600 0.018 0.000 0.998 437 E CA 1.128 57.547 56.400 0.031 0.000 0.806 437 E CB 0.101 29.811 29.700 0.018 0.000 0.738 437 E HN 0.426 nan 8.360 nan 0.000 0.459 438 S N 0.453 116.175 115.700 0.037 0.000 2.474 438 S HA -0.102 4.401 4.470 0.055 0.000 0.235 438 S C 1.194 175.821 174.600 0.044 0.000 0.997 438 S CA 0.950 59.168 58.200 0.030 0.000 0.949 438 S CB -0.094 63.126 63.200 0.033 0.000 0.766 438 S HN 0.351 nan 8.310 nan 0.000 0.517 439 E N 0.155 120.404 120.200 0.082 0.000 2.479 439 E HA 0.093 4.476 4.350 0.055 0.000 0.193 439 E C 1.026 177.663 176.600 0.061 0.000 1.049 439 E CA 0.108 56.575 56.400 0.111 0.000 0.870 439 E CB 0.352 30.206 29.700 0.257 0.000 0.944 439 E HN 0.304 nan 8.360 nan 0.000 0.492 440 V N 0.345 120.256 119.914 -0.005 0.000 2.948 440 V HA 0.055 4.208 4.120 0.055 0.000 0.234 440 V C 0.912 176.941 176.094 -0.108 0.000 1.205 440 V CA -0.019 62.220 62.300 -0.102 0.000 1.234 440 V CB 0.167 31.813 31.823 -0.295 0.000 1.020 440 V HN 0.156 nan 8.190 nan 0.000 0.491 441 L N 1.828 122.988 121.223 -0.105 0.000 2.525 441 L HA 0.338 4.711 4.340 0.055 0.000 0.278 441 L C 1.534 178.364 176.870 -0.067 0.000 1.218 441 L CA 1.392 56.171 54.840 -0.102 0.000 0.878 441 L CB -0.193 41.820 42.059 -0.076 0.000 1.127 441 L HN 0.578 nan 8.230 nan 0.000 0.492 442 G N 2.460 111.213 108.800 -0.080 0.000 2.253 442 G HA2 -0.259 3.733 3.960 0.055 0.000 0.251 442 G HA3 -0.259 3.733 3.960 0.055 0.000 0.251 442 G C 0.582 175.439 174.900 -0.073 0.000 0.998 442 G CA -0.029 45.033 45.100 -0.063 0.000 0.621 442 G HN 0.580 nan 8.290 nan 0.000 0.524 443 R N 0.514 120.977 120.500 -0.062 0.000 2.580 443 R HA 0.632 5.005 4.340 0.055 0.000 0.267 443 R C 0.155 176.344 176.300 -0.185 0.000 1.125 443 R CA 0.110 56.166 56.100 -0.074 0.000 1.188 443 R CB 0.568 30.895 30.300 0.044 0.000 1.155 443 R HN 0.224 nan 8.270 nan 0.000 0.586 444 S N 0.520 115.983 115.700 -0.395 0.000 2.608 444 S HA 0.160 4.663 4.470 0.055 0.000 0.291 444 S C 0.894 175.126 174.600 -0.614 0.000 1.146 444 S CA -0.639 57.060 58.200 -0.834 0.000 1.043 444 S CB 1.493 63.538 63.200 -1.926 0.000 1.037 444 S HN 0.517 nan 8.310 nan 0.000 0.520 445 I N 1.750 122.039 120.570 -0.468 0.000 2.493 445 I HA -0.066 4.137 4.170 0.055 0.000 0.254 445 I C 1.626 177.833 176.117 0.150 0.000 1.160 445 I CA 0.904 62.196 61.300 -0.013 0.000 1.445 445 I CB -0.289 37.722 38.000 0.019 0.000 1.086 445 I HN 0.906 nan 8.210 nan 0.000 0.433 446 W N 0.608 122.004 121.300 0.161 0.000 2.611 446 W HA -0.016 4.674 4.660 0.052 0.000 0.251 446 W C 1.673 178.252 176.519 0.100 0.000 1.265 446 W CA 0.727 58.162 57.345 0.149 0.000 1.295 446 W CB -1.515 28.008 29.460 0.105 0.000 1.129 446 W HN 0.141 nan 8.180 nan 0.000 0.630 447 E N -0.313 119.856 120.200 -0.052 0.000 2.347 447 E HA -0.077 4.306 4.350 0.055 0.000 0.196 447 E C 1.175 177.545 176.600 -0.384 0.000 1.008 447 E CA 0.943 57.211 56.400 -0.221 0.000 0.852 447 E CB -0.337 29.057 29.700 -0.511 0.000 0.783 447 E HN 0.425 nan 8.360 nan 0.000 0.505 448 F N -0.012 120.008 119.950 0.116 0.000 2.680 448 F HA 0.146 4.707 4.527 0.056 0.000 0.290 448 F C 0.912 176.927 175.800 0.358 0.000 1.114 448 F CA -0.288 57.821 58.000 0.181 0.000 1.333 448 F CB 0.732 39.795 39.000 0.105 0.000 1.091 448 F HN -0.206 nan 8.300 nan 0.000 0.606 449 D N 1.603 122.322 120.400 0.532 0.000 2.373 449 D HA 0.278 4.950 4.640 0.055 0.000 0.227 449 D C 0.010 176.524 176.300 0.356 0.000 1.091 449 D CA 0.059 54.328 54.000 0.449 0.000 0.840 449 D CB 0.739 41.783 40.800 0.405 0.000 1.060 449 D HN -0.002 nan 8.370 nan 0.000 0.502 453 D N 1.968 122.451 120.400 0.139 0.000 2.478 453 D HA 0.561 5.234 4.640 0.055 0.000 0.269 453 D C 1.119 177.333 176.300 -0.144 0.000 1.232 453 D CA -0.068 53.938 54.000 0.010 0.000 1.059 453 D CB 0.671 41.425 40.800 -0.077 0.000 1.104 453 D HN 0.500 nan 8.370 nan 0.000 0.566 454 A N -0.188 122.258 122.820 -0.624 0.000 1.908 454 A HA -0.212 4.141 4.320 0.055 0.000 0.218 454 A C 1.930 179.185 177.584 -0.548 0.000 1.181 454 A CA 1.784 53.089 52.037 -1.220 0.000 0.627 454 A CB -0.940 16.980 19.000 -1.801 0.000 0.818 454 A HN 0.604 nan 8.150 nan 0.000 0.445 455 E N 0.590 120.589 120.200 -0.335 0.000 2.110 455 E HA -0.133 4.250 4.350 0.055 0.000 0.193 455 E C 1.581 178.138 176.600 -0.073 0.000 0.988 455 E CA 1.310 57.606 56.400 -0.174 0.000 0.804 455 E CB -0.247 29.372 29.700 -0.135 0.000 0.745 455 E HN 0.582 nan 8.360 nan 0.000 0.458 456 D N -0.207 120.177 120.400 -0.027 0.000 2.097 456 D HA -0.118 4.555 4.640 0.055 0.000 0.195 456 D C 2.005 178.410 176.300 0.176 0.000 0.989 456 D CA 0.933 54.984 54.000 0.084 0.000 0.827 456 D CB -0.244 40.626 40.800 0.118 0.000 0.966 456 D HN 0.050 nan 8.370 nan 0.000 0.456 457 V N 0.843 120.865 119.914 0.180 0.000 2.295 457 V HA -0.258 3.895 4.120 0.055 0.000 0.246 457 V C 2.537 178.662 176.094 0.052 0.000 1.049 457 V CA 1.657 64.043 62.300 0.143 0.000 1.024 457 V CB -0.553 31.470 31.823 0.333 0.000 0.648 457 V HN 0.138 nan 8.190 nan 0.000 0.447 458 Q N -0.437 119.384 119.800 0.035 0.000 2.124 458 Q HA -0.180 4.192 4.340 0.055 0.000 0.202 458 Q C 2.358 178.370 176.000 0.020 0.000 0.977 458 Q CA 2.199 58.012 55.803 0.017 0.000 0.850 458 Q CB -0.360 28.376 28.738 -0.003 0.000 0.901 458 Q HN 0.667 nan 8.270 nan 0.000 0.429 459 T N 0.380 114.949 114.554 0.025 0.000 2.684 459 T HA -0.258 4.125 4.350 0.055 0.000 0.267 459 T C 1.695 176.440 174.700 0.075 0.000 1.036 459 T CA 1.616 63.742 62.100 0.043 0.000 1.148 459 T CB -0.281 68.606 68.868 0.031 0.000 0.863 459 T HN 0.260 nan 8.240 nan 0.000 0.436 460 Q N 0.858 120.700 119.800 0.070 0.000 2.030 460 Q HA -0.048 4.325 4.340 0.055 0.000 0.204 460 Q C 2.149 178.252 176.000 0.172 0.000 0.986 460 Q CA 1.618 57.480 55.803 0.099 0.000 0.843 460 Q CB -0.624 28.099 28.738 -0.025 0.000 0.904 460 Q HN 0.529 nan 8.270 nan 0.000 0.420 461 L N 0.171 121.369 121.223 -0.042 0.000 2.056 461 L HA -0.132 4.240 4.340 0.055 0.000 0.207 461 L C 2.531 179.514 176.870 0.188 0.000 1.078 461 L CA 1.326 56.038 54.840 -0.215 0.000 0.749 461 L CB -0.801 40.893 42.059 -0.609 0.000 0.901 461 L HN 0.357 nan 8.230 nan 0.000 0.433 462 S N -0.141 115.651 115.700 0.153 0.000 2.442 462 S HA -0.099 4.404 4.470 0.055 0.000 0.236 462 S C 1.916 176.653 174.600 0.228 0.000 1.007 462 S CA 0.917 59.227 58.200 0.184 0.000 0.965 462 S CB -0.744 62.522 63.200 0.110 0.000 0.773 462 S HN 0.453 nan 8.310 nan 0.000 0.504 463 G N -0.068 108.892 108.800 0.267 0.000 2.712 463 G HA2 0.208 4.201 3.960 0.055 0.000 0.212 463 G HA3 0.208 4.201 3.960 0.055 0.000 0.212 463 G C 0.090 175.133 174.900 0.239 0.000 1.142 463 G CA -0.415 44.811 45.100 0.210 0.000 0.789 463 G HN 0.438 nan 8.290 nan 0.000 0.535 464 F N 1.838 121.902 119.950 0.190 0.000 2.484 464 F HA 0.384 4.915 4.527 0.007 0.000 0.360 464 F C 0.995 176.872 175.800 0.128 0.000 1.101 464 F CA -0.277 57.842 58.000 0.198 0.000 1.251 464 F CB 1.222 40.431 39.000 0.348 0.000 1.132 464 F HN -0.168 nan 8.300 nan 0.000 0.570 465 S N 1.701 117.518 115.700 0.196 0.000 2.652 465 S HA 0.419 4.922 4.470 0.055 0.000 0.270 465 S C -0.423 174.259 174.600 0.136 0.000 1.243 465 S CA -0.948 57.331 58.200 0.132 0.000 0.999 465 S CB 1.390 64.630 63.200 0.068 0.000 0.973 465 S HN 0.290 nan 8.310 nan 0.000 0.544 466 V N 3.004 122.964 119.914 0.077 0.000 2.694 466 V HA 0.036 4.189 4.120 0.055 0.000 0.306 466 V C 0.473 176.610 176.094 0.072 0.000 1.054 466 V CA 0.772 63.102 62.300 0.051 0.000 1.161 466 V CB -0.114 31.722 31.823 0.021 0.000 0.916 466 V HN 1.020 nan 8.190 nan 0.000 0.490 467 D N 0.910 121.365 120.400 0.091 0.000 2.911 467 D HA -0.177 4.496 4.640 0.055 0.000 0.199 467 D C 0.605 176.965 176.300 0.099 0.000 1.041 467 D CA 1.528 55.581 54.000 0.089 0.000 1.013 467 D CB -0.720 40.118 40.800 0.064 0.000 1.093 467 D HN 0.907 nan 8.370 nan 0.000 0.431 468 E N 0.652 120.938 120.200 0.144 0.000 2.373 468 E HA 0.289 4.672 4.350 0.055 0.000 0.267 468 E C -0.045 176.708 176.600 0.254 0.000 1.032 468 E CA 0.005 56.482 56.400 0.129 0.000 0.889 468 E CB 0.694 30.413 29.700 0.031 0.000 0.984 468 E HN 0.101 nan 8.360 nan 0.000 0.425 469 R N 3.063 123.672 120.500 0.181 0.000 2.686 469 R HA 0.555 4.928 4.340 0.055 0.000 0.286 469 R C -0.574 175.895 176.300 0.281 0.000 0.969 469 R CA -0.788 55.499 56.100 0.313 0.000 0.898 469 R CB 1.986 32.439 30.300 0.256 0.000 1.183 469 R HN 0.507 nan 8.270 nan 0.000 0.456 470 R N 1.266 122.044 120.500 0.464 0.000 2.740 470 R HA 0.422 4.795 4.340 0.055 0.000 0.273 470 R C -1.023 175.517 176.300 0.400 0.000 0.998 470 R CA -1.026 55.290 56.100 0.359 0.000 0.900 470 R CB 2.696 33.202 30.300 0.344 0.000 1.223 470 R HN 0.337 nan 8.270 nan 0.000 0.466 471 K N 2.045 122.570 120.400 0.208 0.000 2.259 471 K HA 0.577 4.929 4.320 0.055 0.000 0.252 471 K C -1.104 175.627 176.600 0.218 0.000 0.936 471 K CA -0.575 55.740 56.287 0.047 0.000 0.810 471 K CB 1.552 33.964 32.500 -0.147 0.000 1.143 471 K HN 0.422 nan 8.250 nan 0.000 0.427 472 F N -1.648 118.357 119.950 0.091 0.000 2.741 472 F HA 0.414 4.967 4.527 0.043 0.000 0.313 472 F C -0.956 174.904 175.800 0.101 0.000 1.153 472 F CA -1.287 56.784 58.000 0.118 0.000 0.931 472 F CB 1.124 40.249 39.000 0.208 0.000 1.335 472 F HN 0.368 nan 8.300 nan 0.000 0.460 473 E N 0.488 120.899 120.200 0.351 0.000 2.249 473 E HA 0.635 5.018 4.350 0.055 0.000 0.280 473 E C -0.434 176.386 176.600 0.368 0.000 1.016 473 E CA -0.640 55.880 56.400 0.199 0.000 0.830 473 E CB 1.573 31.350 29.700 0.129 0.000 1.081 473 E HN 0.996 nan 8.360 nan 0.000 0.395 474 G N 2.385 111.273 108.800 0.148 0.000 2.816 474 G HA2 0.575 4.567 3.960 0.055 0.000 0.288 474 G HA3 0.575 4.567 3.960 0.055 0.000 0.288 474 G C -1.753 173.124 174.900 -0.038 0.000 1.334 474 G CA -0.709 44.482 45.100 0.152 0.000 0.978 474 G HN 0.442 nan 8.290 nan 0.000 0.493 475 L N 0.218 121.424 121.223 -0.028 0.000 2.457 475 L HA 0.565 4.938 4.340 0.055 0.000 0.266 475 L C -1.681 175.222 176.870 0.053 0.000 0.979 475 L CA -0.836 53.998 54.840 -0.011 0.000 0.857 475 L CB 1.006 43.099 42.059 0.057 0.000 1.213 475 L HN 0.440 nan 8.230 nan 0.000 0.418 476 Y N 2.282 122.648 120.300 0.110 0.000 2.309 476 Y HA 0.378 4.958 4.550 0.050 0.000 0.327 476 Y C 0.574 176.544 175.900 0.117 0.000 1.172 476 Y CA -0.411 57.761 58.100 0.119 0.000 1.280 476 Y CB 0.990 39.470 38.460 0.033 0.000 1.234 476 Y HN 0.541 nan 8.280 nan 0.000 0.512 477 E N 4.045 124.459 120.200 0.357 0.000 2.146 477 E HA 0.280 4.663 4.350 0.055 0.000 0.282 477 E C -0.455 176.313 176.600 0.281 0.000 0.989 477 E CA -0.655 55.892 56.400 0.246 0.000 0.799 477 E CB 0.603 30.420 29.700 0.195 0.000 1.088 477 E HN 0.609 nan 8.360 nan 0.000 0.397 478 R N 2.609 123.209 120.500 0.167 0.000 2.726 478 R HA 0.142 4.515 4.340 0.055 0.000 0.272 478 R C 1.437 177.721 176.300 -0.027 0.000 1.097 478 R CA -0.354 55.796 56.100 0.082 0.000 1.198 478 R CB 0.511 30.807 30.300 -0.007 0.000 1.114 478 R HN 0.592 nan 8.270 nan 0.000 0.550 479 R N 1.126 121.384 120.500 -0.403 0.000 2.105 479 R HA -0.166 4.207 4.340 0.055 0.000 0.239 479 R C 0.842 177.026 176.300 -0.192 0.000 1.135 479 R CA 2.246 58.010 56.100 -0.560 0.000 0.967 479 R CB -0.170 29.591 30.300 -0.898 0.000 0.861 479 R HN 0.681 nan 8.270 nan 0.000 0.442 480 D N -1.750 118.568 120.400 -0.137 0.000 2.336 480 D HA 0.052 4.724 4.640 0.055 0.000 0.229 480 D C 1.059 177.344 176.300 -0.026 0.000 1.061 480 D CA 0.834 54.793 54.000 -0.069 0.000 0.875 480 D CB 0.257 41.020 40.800 -0.062 0.000 0.904 480 D HN 0.388 nan 8.370 nan 0.000 0.525 481 G N 0.118 108.915 108.800 -0.006 0.000 2.199 481 G HA2 -0.306 3.687 3.960 0.055 0.000 0.254 481 G HA3 -0.306 3.687 3.960 0.055 0.000 0.254 481 G C 0.489 175.407 174.900 0.029 0.000 0.982 481 G CA 0.461 45.574 45.100 0.022 0.000 0.632 481 G HN 0.849 nan 8.290 nan 0.000 0.529 482 S N 0.172 115.884 115.700 0.019 0.000 2.600 482 S HA 0.689 5.191 4.470 0.055 0.000 0.265 482 S C 0.476 175.106 174.600 0.051 0.000 1.325 482 S CA 0.972 59.188 58.200 0.026 0.000 1.002 482 S CB 1.661 64.868 63.200 0.011 0.000 0.921 482 S HN 1.693 nan 8.310 nan 0.000 0.554 486 V N 1.537 121.397 119.914 -0.090 0.000 3.007 486 V HA 0.825 4.978 4.120 0.055 0.000 0.311 486 V C -0.563 175.465 176.094 -0.110 0.000 1.120 486 V CA -0.813 61.425 62.300 -0.104 0.000 0.980 486 V CB 1.827 33.548 31.823 -0.171 0.000 1.033 486 V HN 0.958 nan 8.190 nan 0.000 0.429 487 E N 1.610 121.750 120.200 -0.099 0.000 2.151 487 E HA 0.636 5.018 4.350 0.055 0.000 0.275 487 E C -1.480 175.002 176.600 -0.197 0.000 0.936 487 E CA -0.688 55.630 56.400 -0.137 0.000 0.777 487 E CB 2.062 31.706 29.700 -0.093 0.000 1.108 487 E HN 0.718 nan 8.360 nan 0.000 0.401 488 V N 4.733 124.405 119.914 -0.404 0.000 2.394 488 V HA 0.187 4.340 4.120 0.055 0.000 0.282 488 V C -0.240 175.630 176.094 -0.372 0.000 1.031 488 V CA -0.551 61.469 62.300 -0.467 0.000 0.881 488 V CB 1.141 32.427 31.823 -0.896 0.000 0.982 488 V HN 0.697 nan 8.190 nan 0.000 0.451 489 H N 4.693 123.634 119.070 -0.215 0.000 2.581 489 H HA 0.582 5.191 4.556 0.089 0.000 0.308 489 H C -1.122 174.193 175.328 -0.023 0.000 1.040 489 H CA -0.885 55.109 56.048 -0.091 0.000 1.231 489 H CB 1.354 31.089 29.762 -0.044 0.000 1.396 489 H HN 0.520 nan 8.280 nan 0.000 0.467 490 L N 6.377 127.770 121.223 0.282 0.000 2.322 490 L HA 0.385 4.758 4.340 0.055 0.000 0.281 490 L C -1.729 175.318 176.870 0.295 0.000 1.014 490 L CA -0.779 54.206 54.840 0.242 0.000 0.815 490 L CB 1.452 43.737 42.059 0.376 0.000 1.247 490 L HN 0.602 nan 8.230 nan 0.000 0.421 491 L N 4.710 125.999 121.223 0.109 0.000 2.365 491 L HA 0.621 4.994 4.340 0.055 0.000 0.273 491 L C -0.744 176.117 176.870 -0.014 0.000 1.000 491 L CA -0.391 54.497 54.840 0.081 0.000 0.819 491 L CB 1.520 43.474 42.059 -0.174 0.000 1.284 491 L HN 0.735 nan 8.230 nan 0.000 0.418 492 R N 5.087 125.581 120.500 -0.009 0.000 2.297 492 R HA 0.666 5.038 4.340 0.055 0.000 0.308 492 R C -1.441 174.859 176.300 -0.001 0.000 1.029 492 R CA -0.312 55.536 56.100 -0.419 0.000 0.929 492 R CB 0.611 30.652 30.300 -0.432 0.000 1.046 492 R HN 0.774 nan 8.270 nan 0.000 0.461 493 F N 1.016 120.767 119.950 -0.332 0.000 2.745 493 F HA 0.401 4.895 4.527 -0.055 0.000 0.316 493 F C -1.528 174.176 175.800 -0.159 0.000 1.155 493 F CA -1.587 56.307 58.000 -0.177 0.000 0.937 493 F CB 1.240 40.173 39.000 -0.112 0.000 1.361 493 F HN 0.323 nan 8.300 nan 0.000 0.472 494 N N 2.063 120.570 118.700 -0.322 0.000 2.420 494 N HA 0.348 5.121 4.740 0.055 0.000 0.249 494 N C -1.718 173.378 175.510 -0.691 0.000 1.033 494 N CA -0.367 52.423 53.050 -0.433 0.000 0.944 494 N CB 1.375 39.744 38.487 -0.196 0.000 1.113 494 N HN 0.786 nan 8.380 nan 0.000 0.502 495 L N 3.973 124.721 121.223 -0.791 0.000 2.283 495 L HA 0.434 4.807 4.340 0.055 0.000 0.281 495 L C -0.315 176.362 176.870 -0.322 0.000 1.033 495 L CA 0.137 54.573 54.840 -0.674 0.000 0.848 495 L CB -0.107 41.508 42.059 -0.740 0.000 1.226 495 L HN 0.602 nan 8.230 nan 0.000 0.429 496 E N 3.949 124.021 120.200 -0.213 0.000 2.389 496 E HA -0.252 4.130 4.350 0.055 0.000 0.243 496 E C 1.037 177.560 176.600 -0.128 0.000 1.154 496 E CA 1.019 57.338 56.400 -0.135 0.000 0.723 496 E CB -1.746 27.886 29.700 -0.114 0.000 1.261 496 E HN 1.167 nan 8.360 nan 0.000 0.390 497 G N -0.948 107.768 108.800 -0.139 0.000 2.199 497 G HA2 -0.301 3.692 3.960 0.055 0.000 0.254 497 G HA3 -0.301 3.692 3.960 0.055 0.000 0.254 497 G C 0.012 174.837 174.900 -0.124 0.000 0.982 497 G CA 0.473 45.506 45.100 -0.112 0.000 0.632 497 G HN 0.225 nan 8.290 nan 0.000 0.529 498 E N 0.825 120.924 120.200 -0.167 0.000 2.204 498 E HA 0.436 4.819 4.350 0.055 0.000 0.276 498 E C -0.746 175.728 176.600 -0.211 0.000 0.974 498 E CA -0.774 55.532 56.400 -0.157 0.000 0.815 498 E CB 1.449 31.064 29.700 -0.141 0.000 1.119 498 E HN 0.220 nan 8.360 nan 0.000 0.393 499 D N 2.523 122.837 120.400 -0.144 0.000 2.344 499 D HA 0.069 4.742 4.640 0.055 0.000 0.253 499 D C -0.606 175.609 176.300 -0.141 0.000 1.255 499 D CA -0.016 53.894 54.000 -0.151 0.000 0.894 499 D CB 0.208 40.972 40.800 -0.061 0.000 1.067 499 D HN 0.037 nan 8.370 nan 0.000 0.492 500 R N 2.923 123.265 120.500 -0.262 0.000 2.867 500 R HA 0.513 4.886 4.340 0.055 0.000 0.268 500 R C -0.877 175.339 176.300 -0.140 0.000 1.014 500 R CA -0.789 55.242 56.100 -0.116 0.000 0.946 500 R CB 0.994 31.195 30.300 -0.165 0.000 1.208 500 R HN 0.330 nan 8.270 nan 0.000 0.477 501 F N 1.021 121.034 119.950 0.104 0.000 2.482 501 F HA 0.412 5.024 4.527 0.141 0.000 0.331 501 F C -0.074 175.791 175.800 0.109 0.000 1.115 501 F CA -1.040 57.007 58.000 0.079 0.000 0.955 501 F CB 1.621 40.569 39.000 -0.086 0.000 1.136 501 F HN 0.100 nan 8.300 nan 0.000 0.452 502 L N 3.930 125.260 121.223 0.179 0.000 2.305 502 L HA 0.843 5.216 4.340 0.055 0.000 0.284 502 L C -0.747 176.129 176.870 0.009 0.000 1.013 502 L CA -0.577 54.286 54.840 0.039 0.000 0.819 502 L CB 0.919 42.816 42.059 -0.271 0.000 1.227 502 L HN 0.634 nan 8.230 nan 0.000 0.417 503 A N 6.409 129.251 122.820 0.036 0.000 2.318 503 A HA 0.772 5.125 4.320 0.055 0.000 0.317 503 A C -1.009 176.593 177.584 0.029 0.000 1.159 503 A CA -0.541 51.519 52.037 0.038 0.000 0.799 503 A CB 0.630 19.674 19.000 0.073 0.000 1.194 503 A HN 0.526 nan 8.150 nan 0.000 0.479 504 I N 2.391 122.971 120.570 0.017 0.000 2.330 504 I HA 0.342 4.545 4.170 0.055 0.000 0.289 504 I C 0.074 176.218 176.117 0.046 0.000 1.001 504 I CA -0.192 61.123 61.300 0.025 0.000 1.193 504 I CB 0.765 38.769 38.000 0.006 0.000 1.345 504 I HN 0.470 nan 8.210 nan 0.000 0.461 505 S N 6.912 122.659 115.700 0.079 0.000 2.451 505 S HA 0.576 5.079 4.470 0.055 0.000 0.301 505 S C 0.008 174.640 174.600 0.054 0.000 1.116 505 S CA -0.730 57.519 58.200 0.082 0.000 1.093 505 S CB 2.043 65.397 63.200 0.257 0.000 1.017 505 S HN 0.529 nan 8.310 nan 0.000 0.482 506 R N 1.947 122.455 120.500 0.012 0.000 2.437 506 R HA 0.240 4.612 4.340 0.055 0.000 0.310 506 R C -1.125 175.174 176.300 -0.002 0.000 0.955 506 R CA -0.635 55.468 56.100 0.004 0.000 0.851 506 R CB 0.787 31.083 30.300 -0.006 0.000 1.161 506 R HN 0.530 nan 8.270 nan 0.000 0.446 507 D N 4.988 125.392 120.400 0.005 0.000 2.450 507 D HA 0.048 4.721 4.640 0.055 0.000 0.247 507 D C 0.265 176.562 176.300 -0.005 0.000 1.162 507 D CA 0.176 54.178 54.000 0.004 0.000 0.879 507 D CB 0.495 41.298 40.800 0.005 0.000 1.163 507 D HN 0.497 nan 8.370 nan 0.000 0.472 508 I N 0.000 120.565 120.570 -0.008 0.000 2.984 508 I HA 0.000 4.203 4.170 0.055 0.000 0.288 508 I CA 0.000 61.295 61.300 -0.009 0.000 1.566 508 I CB 0.000 37.992 38.000 -0.014 0.000 1.214 508 I HN 0.000 nan 8.210 nan 0.000 0.494