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 2v86_1_B DATA FIRST_RESID 406 DATA SEQUENCE GPLGSPEFGY WITCCPTCDV DINTWVPFYS TELNKPAMIY CSHGDGHWVH DATA SEQUENCE AQCMDLEERT LIHLSEGSNK YYCNEHVQIA RA 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 406 G HA2 0.000 nan 3.960 nan 0.000 0.244 406 G HA3 0.000 3.930 3.960 -0.050 0.000 0.244 406 G C 0.000 174.901 174.900 0.001 0.000 0.946 406 G CA 0.000 45.104 45.100 0.006 0.000 0.502 407 P HA 0.548 nan 4.420 nan 0.000 0.273 407 P C 0.702 178.005 177.300 0.004 0.000 1.250 407 P CA -0.453 62.649 63.100 0.004 0.000 0.793 407 P CB 0.249 31.952 31.700 0.005 0.000 1.011 408 L N 0.756 121.982 121.223 0.004 0.000 2.540 408 L HA 0.412 4.722 4.340 -0.050 0.000 0.276 408 L C 1.639 178.514 176.870 0.008 0.000 1.212 408 L CA 0.564 55.407 54.840 0.005 0.000 0.893 408 L CB -1.461 40.602 42.059 0.006 0.000 1.138 408 L HN 0.877 nan 8.230 nan 0.000 0.491 409 G N 1.559 110.365 108.800 0.010 0.000 2.241 409 G HA2 -0.093 3.837 3.960 -0.050 0.000 0.244 409 G HA3 -0.093 3.837 3.960 -0.050 0.000 0.244 409 G C 0.685 175.598 174.900 0.021 0.000 0.998 409 G CA 0.740 45.849 45.100 0.014 0.000 0.621 409 G HN 2.487 nan 8.290 nan 0.000 0.519 410 S N 1.242 116.955 115.700 0.021 0.000 2.572 410 S HA 0.552 4.992 4.470 -0.050 0.000 0.279 410 S C -1.644 172.986 174.600 0.050 0.000 1.341 410 S CA -0.568 57.649 58.200 0.030 0.000 1.043 410 S CB 1.042 64.256 63.200 0.023 0.000 0.887 410 S HN 0.272 nan 8.310 nan 0.000 0.516 411 P HA 0.115 nan 4.420 nan 0.000 0.266 411 P C -0.347 177.042 177.300 0.148 0.000 1.193 411 P CA 0.041 63.208 63.100 0.112 0.000 0.770 411 P CB 0.187 31.951 31.700 0.106 0.000 0.836 412 E N 0.986 121.314 120.200 0.213 0.000 3.157 412 E HA 0.151 4.471 4.350 -0.050 0.000 0.203 412 E C -0.591 176.209 176.600 0.333 0.000 0.982 412 E CA -0.433 56.135 56.400 0.280 0.000 1.217 412 E CB -0.084 29.759 29.700 0.239 0.000 1.123 412 E HN 0.367 nan 8.360 nan 0.000 0.457 413 F N 1.126 121.154 119.950 0.130 0.000 2.578 413 F HA 0.214 4.710 4.527 -0.052 0.000 0.376 413 F C 1.580 177.352 175.800 -0.047 0.000 1.085 413 F CA 1.995 60.034 58.000 0.066 0.000 1.260 413 F CB 0.640 39.658 39.000 0.029 0.000 1.095 413 F HN 0.345 nan 8.300 nan 0.000 0.573 414 G N 3.924 112.349 108.800 -0.624 0.000 2.217 414 G HA2 -0.389 3.541 3.960 -0.050 0.000 0.246 414 G HA3 -0.389 3.541 3.960 -0.050 0.000 0.246 414 G C 0.768 175.385 174.900 -0.471 0.000 0.990 414 G CA 0.475 45.283 45.100 -0.487 0.000 0.627 414 G HN 0.709 nan 8.290 nan 0.000 0.522 415 Y N -0.887 119.161 120.300 -0.421 0.000 2.269 415 Y HA 0.255 4.777 4.550 -0.047 0.000 0.294 415 Y C 1.797 177.313 175.900 -0.639 0.000 1.120 415 Y CA 1.389 59.109 58.100 -0.634 0.000 1.159 415 Y CB 0.094 37.987 38.460 -0.945 0.000 1.024 415 Y HN 0.348 nan 8.280 nan 0.000 0.532 416 W N 2.118 123.456 121.300 0.062 0.000 2.220 416 W HA 0.365 4.997 4.660 -0.047 0.000 0.380 416 W C -0.325 176.197 176.519 0.004 0.000 0.682 416 W CA -0.628 56.741 57.345 0.040 0.000 2.400 416 W CB -0.458 28.991 29.460 -0.018 0.000 1.825 416 W HN -0.175 nan 8.180 nan 0.000 0.687 417 I N -2.456 118.185 120.570 0.119 0.000 3.076 417 I HA 0.661 4.801 4.170 -0.050 0.000 0.313 417 I C 0.298 176.500 176.117 0.143 0.000 1.053 417 I CA -0.972 60.359 61.300 0.053 0.000 1.048 417 I CB 1.283 39.243 38.000 -0.066 0.000 1.264 417 I HN -0.332 nan 8.210 nan 0.000 0.498 418 T N 2.297 116.912 114.554 0.102 0.000 2.875 418 T HA 0.138 4.458 4.350 -0.050 0.000 0.307 418 T C 1.044 175.792 174.700 0.080 0.000 1.013 418 T CA -0.478 61.696 62.100 0.122 0.000 0.970 418 T CB 0.116 69.038 68.868 0.090 0.000 0.986 418 T HN 0.837 nan 8.240 nan 0.000 0.536 419 C N 1.999 121.340 119.300 0.069 0.000 2.432 419 C HA 0.208 4.638 4.460 -0.050 0.000 0.282 419 C C 1.256 176.291 174.990 0.076 0.000 1.388 419 C CA -0.449 58.574 59.018 0.008 0.000 1.777 419 C CB -1.857 25.784 27.740 -0.165 0.000 1.882 419 C HN 0.938 nan 8.230 nan 0.000 0.520 420 C N -4.484 114.863 119.300 0.079 0.000 3.306 420 C HA 0.595 5.025 4.460 -0.050 0.000 0.335 420 C C -2.045 172.972 174.990 0.044 0.000 1.382 420 C CA -1.000 58.050 59.018 0.054 0.000 1.254 420 C CB 0.174 27.946 27.740 0.054 0.000 1.555 420 C HN 0.058 nan 8.230 nan 0.000 0.463 421 P HA -0.082 nan 4.420 nan 0.000 0.218 421 P C 1.096 178.413 177.300 0.027 0.000 1.146 421 P CA 2.755 65.864 63.100 0.016 0.000 0.820 421 P CB 0.013 31.710 31.700 -0.005 0.000 0.778 422 T N -5.979 108.596 114.554 0.035 0.000 3.228 422 T HA 0.166 4.486 4.350 -0.050 0.000 0.278 422 T C 0.362 175.100 174.700 0.063 0.000 1.014 422 T CA -0.607 61.517 62.100 0.040 0.000 0.904 422 T CB -1.524 67.361 68.868 0.028 0.000 1.110 422 T HN 0.007 nan 8.240 nan 0.000 0.541 423 C N 2.122 121.475 119.300 0.089 0.000 2.378 423 C HA 0.004 4.434 4.460 -0.050 0.000 0.395 423 C C 1.612 176.670 174.990 0.113 0.000 1.476 423 C CA 0.492 59.592 59.018 0.137 0.000 1.541 423 C CB -0.830 27.014 27.740 0.174 0.000 2.524 423 C HN 0.655 nan 8.230 nan 0.000 0.595 424 D N 2.253 122.722 120.400 0.116 0.000 2.355 424 D HA 0.079 4.689 4.640 -0.050 0.000 0.206 424 D C 0.207 176.564 176.300 0.096 0.000 1.010 424 D CA 0.663 54.710 54.000 0.079 0.000 0.875 424 D CB 0.549 41.382 40.800 0.055 0.000 0.966 424 D HN 0.442 nan 8.370 nan 0.000 0.512 425 V N 2.088 122.057 119.914 0.093 0.000 2.406 425 V HA 0.168 4.258 4.120 -0.050 0.000 0.272 425 V C -0.252 175.965 176.094 0.206 0.000 1.043 425 V CA -0.352 62.008 62.300 0.100 0.000 0.915 425 V CB 1.579 33.173 31.823 -0.382 0.000 0.988 425 V HN -0.011 nan 8.190 nan 0.000 0.466 426 D N 3.699 124.271 120.400 0.286 0.000 2.629 426 D HA 0.272 4.882 4.640 -0.050 0.000 0.250 426 D C 0.714 177.128 176.300 0.191 0.000 1.126 426 D CA -0.582 53.555 54.000 0.228 0.000 0.852 426 D CB 1.953 42.830 40.800 0.128 0.000 1.335 426 D HN 0.427 nan 8.370 nan 0.000 0.518 427 I N 3.379 123.953 120.570 0.005 0.000 2.657 427 I HA -0.210 3.930 4.170 -0.050 0.000 0.261 427 I C 0.854 176.752 176.117 -0.366 0.000 1.212 427 I CA 0.843 61.762 61.300 -0.636 0.000 1.453 427 I CB 0.181 37.671 38.000 -0.851 0.000 1.092 427 I HN 0.295 nan 8.210 nan 0.000 0.452 428 N N -0.190 118.429 118.700 -0.136 0.000 2.336 428 N HA 0.003 4.713 4.740 -0.050 0.000 0.189 428 N C 1.256 176.752 175.510 -0.022 0.000 1.113 428 N CA 1.324 54.324 53.050 -0.084 0.000 0.858 428 N CB 0.422 38.879 38.487 -0.050 0.000 0.970 428 N HN 0.531 nan 8.380 nan 0.000 0.471 429 T N -5.535 109.040 114.554 0.036 0.000 3.073 429 T HA 0.034 4.354 4.350 -0.050 0.000 0.264 429 T C 0.139 174.911 174.700 0.119 0.000 0.893 429 T CA -0.557 61.578 62.100 0.057 0.000 0.863 429 T CB -0.155 68.739 68.868 0.042 0.000 1.247 429 T HN 0.142 nan 8.240 nan 0.000 0.546 430 W N 4.049 125.365 121.300 0.027 0.000 2.293 430 W HA 0.393 5.023 4.660 -0.050 0.000 0.342 430 W C -0.235 176.335 176.519 0.084 0.000 1.274 430 W CA 0.551 57.958 57.345 0.103 0.000 1.290 430 W CB 0.595 30.242 29.460 0.312 0.000 1.176 430 W HN 0.361 nan 8.180 nan 0.000 0.570 431 V N 4.525 123.842 119.914 -0.995 0.000 3.078 431 V HA 0.647 4.738 4.120 -0.050 0.000 0.311 431 V C -2.330 172.690 176.094 -1.791 0.000 1.138 431 V CA -2.838 58.847 62.300 -1.024 0.000 1.007 431 V CB 1.569 33.123 31.823 -0.448 0.000 1.045 431 V HN 0.576 nan 8.190 nan 0.000 0.432 432 P HA 0.163 nan 4.420 nan 0.000 0.269 432 P C -0.557 176.580 177.300 -0.272 0.000 1.209 432 P CA 0.386 63.121 63.100 -0.609 0.000 0.776 432 P CB 1.135 32.752 31.700 -0.139 0.000 0.876 433 F N 1.803 121.611 119.950 -0.237 0.000 2.268 433 F HA 0.279 4.775 4.527 -0.051 0.000 0.262 433 F C 0.373 176.035 175.800 -0.230 0.000 0.910 433 F CA 0.054 57.875 58.000 -0.298 0.000 1.142 433 F CB -0.378 38.347 39.000 -0.458 0.000 1.229 433 F HN 0.092 nan 8.300 nan 0.000 0.781 434 Y N 1.961 122.175 120.300 -0.143 0.000 2.379 434 Y HA 0.164 4.685 4.550 -0.049 0.000 0.337 434 Y C 2.123 177.942 175.900 -0.136 0.000 1.238 434 Y CA 0.475 58.438 58.100 -0.228 0.000 1.405 434 Y CB 0.589 39.051 38.460 0.004 0.000 1.310 434 Y HN 0.196 nan 8.280 nan 0.000 0.569 435 S N -1.425 114.287 115.700 0.020 0.000 2.469 435 S HA -0.173 4.268 4.470 -0.050 0.000 0.238 435 S C 1.411 176.043 174.600 0.053 0.000 0.998 435 S CA 1.252 59.454 58.200 0.003 0.000 0.957 435 S CB -0.901 62.289 63.200 -0.016 0.000 0.764 435 S HN 0.872 nan 8.310 nan 0.000 0.514 436 T N -1.298 113.316 114.554 0.100 0.000 3.107 436 T HA 0.282 4.603 4.350 -0.050 0.000 0.249 436 T C 0.197 174.973 174.700 0.128 0.000 1.096 436 T CA -0.395 61.758 62.100 0.088 0.000 1.012 436 T CB -0.233 68.670 68.868 0.058 0.000 0.977 436 T HN 0.491 nan 8.240 nan 0.000 0.527 437 E N 0.153 120.468 120.200 0.192 0.000 2.214 437 E HA 0.646 4.966 4.350 -0.050 0.000 0.274 437 E C 0.005 176.748 176.600 0.238 0.000 0.977 437 E CA -0.581 55.981 56.400 0.270 0.000 0.827 437 E CB 2.216 32.203 29.700 0.478 0.000 1.130 437 E HN 0.152 nan 8.360 nan 0.000 0.394 438 L N 1.020 122.408 121.223 0.274 0.000 2.932 438 L HA 0.179 4.489 4.340 -0.050 0.000 0.168 438 L C 0.935 178.027 176.870 0.370 0.000 1.125 438 L CA -0.046 54.931 54.840 0.228 0.000 0.868 438 L CB 0.330 42.463 42.059 0.123 0.000 1.496 438 L HN 0.406 nan 8.230 nan 0.000 0.519 439 N N -0.074 118.786 118.700 0.267 0.000 2.159 439 N HA 0.204 4.915 4.740 -0.050 0.000 0.217 439 N C -0.600 174.871 175.510 -0.065 0.000 1.223 439 N CA 0.164 53.373 53.050 0.266 0.000 0.896 439 N CB 1.509 40.075 38.487 0.132 0.000 1.064 439 N HN 0.210 nan 8.380 nan 0.000 0.518 440 K N 1.212 121.397 120.400 -0.359 0.000 2.498 440 K HA 0.386 4.676 4.320 -0.050 0.000 0.254 440 K C -2.801 173.309 176.600 -0.816 0.000 0.933 440 K CA -1.607 54.172 56.287 -0.846 0.000 0.806 440 K CB 2.978 34.905 32.500 -0.955 0.000 1.301 440 K HN -0.149 nan 8.250 nan 0.000 0.432 441 P HA 0.042 nan 4.420 nan 0.000 0.271 441 P C -0.840 176.491 177.300 0.051 0.000 1.216 441 P CA -0.238 62.636 63.100 -0.376 0.000 0.771 441 P CB 0.963 32.276 31.700 -0.646 0.000 0.864 442 A N 4.984 127.942 122.820 0.230 0.000 2.462 442 A HA 0.481 4.771 4.320 -0.050 0.000 0.243 442 A C 0.359 178.025 177.584 0.137 0.000 1.076 442 A CA 0.068 52.197 52.037 0.153 0.000 0.773 442 A CB -0.287 18.750 19.000 0.062 0.000 1.010 442 A HN 0.580 nan 8.150 nan 0.000 0.493 443 M N 1.321 120.967 119.600 0.076 0.000 2.593 443 M HA 0.576 5.026 4.480 -0.050 0.000 0.290 443 M C -1.171 175.212 176.300 0.139 0.000 1.244 443 M CA -0.196 55.158 55.300 0.090 0.000 0.857 443 M CB 2.269 34.876 32.600 0.011 0.000 1.738 443 M HN 0.541 nan 8.290 nan 0.000 0.461 444 I N 0.446 121.071 120.570 0.092 0.000 2.647 444 I HA 0.343 4.483 4.170 -0.050 0.000 0.295 444 I C -1.422 174.583 176.117 -0.187 0.000 1.078 444 I CA -0.831 60.417 61.300 -0.086 0.000 1.048 444 I CB 2.182 39.886 38.000 -0.492 0.000 1.239 444 I HN 0.537 nan 8.210 nan 0.000 0.421 445 Y N 5.607 125.545 120.300 -0.604 0.000 2.365 445 Y HA 0.330 4.850 4.550 -0.049 0.000 0.340 445 Y C -0.001 175.607 175.900 -0.488 0.000 1.016 445 Y CA -0.473 57.019 58.100 -1.014 0.000 1.196 445 Y CB 0.935 38.627 38.460 -1.279 0.000 1.167 445 Y HN 0.661 nan 8.280 nan 0.000 0.509 446 C N 5.274 123.994 119.300 -0.966 0.000 2.369 446 C HA 0.370 4.800 4.460 -0.050 0.000 0.358 446 C C 1.016 175.483 174.990 -0.872 0.000 1.274 446 C CA -0.299 58.340 59.018 -0.631 0.000 1.935 446 C CB -0.263 27.161 27.740 -0.527 0.000 2.431 446 C HN 0.989 nan 8.230 nan 0.000 0.545 447 S N 2.531 117.809 115.700 -0.704 0.000 2.671 447 S HA 0.015 4.455 4.470 -0.050 0.000 0.220 447 S C 0.234 174.746 174.600 -0.147 0.000 0.951 447 S CA 0.066 57.955 58.200 -0.517 0.000 0.932 447 S CB -0.840 62.019 63.200 -0.569 0.000 0.777 447 S HN 0.916 nan 8.310 nan 0.000 0.508 448 H N 1.705 120.717 119.070 -0.097 0.000 2.929 448 H HA 0.437 4.955 4.556 -0.063 0.000 0.317 448 H C 1.290 176.543 175.328 -0.124 0.000 1.031 448 H CA 0.999 57.027 56.048 -0.034 0.000 1.466 448 H CB -0.281 29.273 29.762 -0.347 0.000 1.482 448 H HN 0.260 nan 8.280 nan 0.000 0.561 449 G N 4.793 113.280 108.800 -0.522 0.000 2.634 449 G HA2 -0.403 3.527 3.960 -0.050 0.000 0.309 449 G HA3 -0.403 3.527 3.960 -0.050 0.000 0.309 449 G C 0.816 175.626 174.900 -0.151 0.000 1.265 449 G CA 0.543 45.422 45.100 -0.369 0.000 0.998 449 G HN 0.721 nan 8.290 nan 0.000 0.551 450 D N 2.898 123.243 120.400 -0.093 0.000 2.363 450 D HA 0.373 4.983 4.640 -0.050 0.000 0.226 450 D C 1.497 177.823 176.300 0.044 0.000 1.020 450 D CA 2.025 56.022 54.000 -0.004 0.000 0.892 450 D CB -0.334 40.476 40.800 0.017 0.000 0.900 450 D HN 1.737 nan 8.370 nan 0.000 0.531 451 G N 0.991 109.764 108.800 -0.045 0.000 2.712 451 G HA2 -0.048 3.882 3.960 -0.050 0.000 0.686 451 G HA3 -0.048 3.882 3.960 -0.050 0.000 0.686 451 G C -0.657 174.202 174.900 -0.067 0.000 1.321 451 G CA -0.346 44.617 45.100 -0.229 0.000 0.813 451 G HN 0.594 nan 8.290 nan 0.000 0.599 452 H N -2.751 116.018 119.070 -0.502 0.000 3.003 452 H HA 0.688 5.208 4.556 -0.059 0.000 0.327 452 H C -1.412 173.707 175.328 -0.349 0.000 1.353 452 H CA -1.556 54.373 56.048 -0.197 0.000 1.142 452 H CB 0.642 30.388 29.762 -0.028 0.000 1.864 452 H HN 0.772 nan 8.280 nan 0.000 0.529 453 W N 1.914 123.116 121.300 -0.162 0.000 2.551 453 W HA 0.559 5.201 4.660 -0.030 0.000 0.330 453 W C -0.689 175.660 176.519 -0.283 0.000 1.063 453 W CA -0.737 56.463 57.345 -0.241 0.000 1.222 453 W CB 2.117 31.471 29.460 -0.176 0.000 1.349 453 W HN 0.629 nan 8.180 nan 0.000 0.536 454 V N -0.909 118.963 119.914 -0.071 0.000 2.914 454 V HA 0.538 4.628 4.120 -0.050 0.000 0.314 454 V C -0.616 175.431 176.094 -0.079 0.000 1.084 454 V CA -1.551 60.687 62.300 -0.104 0.000 0.963 454 V CB 1.289 33.099 31.823 -0.022 0.000 1.025 454 V HN 0.593 nan 8.190 nan 0.000 0.432 455 H N 2.181 121.285 119.070 0.057 0.000 2.722 455 H HA 0.549 5.076 4.556 -0.048 0.000 0.328 455 H C 1.339 176.724 175.328 0.094 0.000 1.067 455 H CA 0.294 56.382 56.048 0.066 0.000 1.447 455 H CB 1.867 31.678 29.762 0.082 0.000 1.469 455 H HN 0.997 nan 8.280 nan 0.000 0.544 456 A N 3.168 126.120 122.820 0.220 0.000 1.908 456 A HA -0.271 4.019 4.320 -0.050 0.000 0.218 456 A C 2.205 179.978 177.584 0.314 0.000 1.181 456 A CA 1.839 53.970 52.037 0.157 0.000 0.627 456 A CB -0.508 18.471 19.000 -0.035 0.000 0.818 456 A HN 0.897 nan 8.150 nan 0.000 0.445 457 Q N -0.720 119.338 119.800 0.429 0.000 2.096 457 Q HA -0.214 4.096 4.340 -0.050 0.000 0.204 457 Q C 1.968 178.055 176.000 0.146 0.000 0.982 457 Q CA 2.082 58.047 55.803 0.269 0.000 0.850 457 Q CB -0.364 28.483 28.738 0.182 0.000 0.901 457 Q HN 0.705 nan 8.270 nan 0.000 0.422 458 C N 0.378 119.790 119.300 0.187 0.000 2.437 458 C HA 0.012 4.442 4.460 -0.050 0.000 0.283 458 C C 2.061 177.125 174.990 0.122 0.000 1.424 458 C CA 0.153 59.259 59.018 0.147 0.000 1.782 458 C CB -0.636 27.226 27.740 0.204 0.000 1.833 458 C HN 0.568 nan 8.230 nan 0.000 0.532 459 M N 0.097 119.783 119.600 0.143 0.000 2.495 459 M HA 0.086 4.536 4.480 -0.050 0.000 0.237 459 M C 0.207 176.579 176.300 0.120 0.000 1.131 459 M CA 0.840 56.222 55.300 0.137 0.000 1.032 459 M CB -0.942 31.764 32.600 0.177 0.000 1.513 459 M HN 0.232 nan 8.290 nan 0.000 0.488 460 D N 1.497 121.961 120.400 0.106 0.000 2.800 460 D HA -0.154 4.456 4.640 -0.050 0.000 0.232 460 D C -0.521 175.852 176.300 0.121 0.000 1.137 460 D CA 0.568 54.617 54.000 0.081 0.000 0.718 460 D CB -1.540 39.291 40.800 0.053 0.000 1.084 460 D HN 0.342 nan 8.370 nan 0.000 0.432 461 L N 0.669 122.002 121.223 0.183 0.000 2.292 461 L HA 0.283 4.593 4.340 -0.050 0.000 0.284 461 L C 1.294 178.350 176.870 0.310 0.000 1.065 461 L CA -0.516 54.442 54.840 0.197 0.000 0.806 461 L CB 1.078 43.224 42.059 0.146 0.000 1.175 461 L HN -0.120 nan 8.230 nan 0.000 0.431 462 E N 1.506 121.845 120.200 0.232 0.000 2.374 462 E HA -0.024 4.296 4.350 -0.050 0.000 0.260 462 E C 0.566 177.339 176.600 0.288 0.000 1.101 462 E CA -0.260 56.306 56.400 0.278 0.000 0.907 462 E CB 1.176 30.964 29.700 0.147 0.000 1.014 462 E HN 0.592 nan 8.360 nan 0.000 0.427 463 E N 2.237 122.635 120.200 0.330 0.000 2.097 463 E HA -0.305 4.015 4.350 -0.050 0.000 0.196 463 E C 2.075 178.659 176.600 -0.027 0.000 1.000 463 E CA 1.529 58.059 56.400 0.216 0.000 0.804 463 E CB 0.074 29.883 29.700 0.180 0.000 0.740 463 E HN 0.477 nan 8.360 nan 0.000 0.454 464 R N -0.267 120.186 120.500 -0.078 0.000 2.113 464 R HA -0.174 4.136 4.340 -0.050 0.000 0.244 464 R C 2.105 178.065 176.300 -0.568 0.000 1.142 464 R CA 2.334 58.260 56.100 -0.291 0.000 0.953 464 R CB -0.573 29.611 30.300 -0.192 0.000 0.860 464 R HN 0.210 nan 8.270 nan 0.000 0.438 465 T N 1.732 116.121 114.554 -0.275 0.000 2.777 465 T HA -0.141 4.179 4.350 -0.050 0.000 0.266 465 T C 1.705 176.327 174.700 -0.131 0.000 1.040 465 T CA 1.226 63.222 62.100 -0.174 0.000 1.141 465 T CB -0.275 68.589 68.868 -0.007 0.000 0.868 465 T HN 0.209 nan 8.240 nan 0.000 0.444 466 L N 1.258 122.398 121.223 -0.138 0.000 2.046 466 L HA -0.042 4.268 4.340 -0.050 0.000 0.208 466 L C 2.055 178.838 176.870 -0.145 0.000 1.077 466 L CA 1.588 56.313 54.840 -0.192 0.000 0.747 466 L CB -0.709 41.120 42.059 -0.383 0.000 0.896 466 L HN 0.142 nan 8.230 nan 0.000 0.432 467 I N -0.505 119.985 120.570 -0.134 0.000 2.179 467 I HA -0.305 3.835 4.170 -0.050 0.000 0.242 467 I C 2.550 178.712 176.117 0.074 0.000 1.088 467 I CA 1.647 62.922 61.300 -0.042 0.000 1.357 467 I CB -1.679 36.309 38.000 -0.022 0.000 1.051 467 I HN 0.471 nan 8.210 nan 0.000 0.409 468 H N 0.379 119.442 119.070 -0.012 0.000 2.352 468 H HA -0.137 4.388 4.556 -0.052 0.000 0.299 468 H C 2.461 177.785 175.328 -0.006 0.000 1.097 468 H CA 0.817 56.865 56.048 0.000 0.000 1.311 468 H CB 0.019 29.790 29.762 0.016 0.000 1.377 468 H HN 0.228 nan 8.280 nan 0.000 0.504 469 L N 0.598 121.881 121.223 0.100 0.000 2.083 469 L HA -0.192 4.118 4.340 -0.050 0.000 0.209 469 L C 2.766 179.638 176.870 0.002 0.000 1.083 469 L CA 1.390 56.246 54.840 0.027 0.000 0.752 469 L CB -0.354 41.661 42.059 -0.072 0.000 0.899 469 L HN 0.377 nan 8.230 nan 0.000 0.433 470 S N -1.146 114.550 115.700 -0.007 0.000 2.453 470 S HA -0.138 4.302 4.470 -0.050 0.000 0.231 470 S C 1.629 176.238 174.600 0.015 0.000 1.005 470 S CA 0.820 59.017 58.200 -0.006 0.000 0.949 470 S CB -0.177 63.014 63.200 -0.016 0.000 0.774 470 S HN 0.494 nan 8.310 nan 0.000 0.510 471 E N 1.325 121.546 120.200 0.034 0.000 2.190 471 E HA 0.189 4.509 4.350 -0.050 0.000 0.191 471 E C 1.344 177.956 176.600 0.021 0.000 0.978 471 E CA 0.249 56.667 56.400 0.030 0.000 0.839 471 E CB -0.241 29.484 29.700 0.041 0.000 0.787 471 E HN 0.640 nan 8.360 nan 0.000 0.473 472 G N 0.127 108.944 108.800 0.029 0.000 2.651 472 G HA2 0.090 4.021 3.960 -0.050 0.000 0.260 472 G HA3 0.090 4.021 3.960 -0.050 0.000 0.260 472 G C 0.388 175.298 174.900 0.017 0.000 1.216 472 G CA -0.355 44.760 45.100 0.024 0.000 0.913 472 G HN 0.022 nan 8.290 nan 0.000 0.535 473 S N -1.280 114.430 115.700 0.016 0.000 2.632 473 S HA 0.074 4.514 4.470 -0.050 0.000 0.237 473 S C 0.852 175.461 174.600 0.015 0.000 1.037 473 S CA -0.299 57.907 58.200 0.011 0.000 1.009 473 S CB -0.131 63.072 63.200 0.006 0.000 0.974 473 S HN 0.875 nan 8.310 nan 0.000 0.544 474 N N 1.258 119.974 118.700 0.027 0.000 2.379 474 N HA 0.222 4.932 4.740 -0.050 0.000 0.260 474 N C -0.649 174.878 175.510 0.028 0.000 1.254 474 N CA -0.638 52.432 53.050 0.033 0.000 0.958 474 N CB 0.519 39.035 38.487 0.048 0.000 1.208 474 N HN -0.102 nan 8.380 nan 0.000 0.532 475 K N 0.375 120.783 120.400 0.013 0.000 2.350 475 K HA 0.032 4.322 4.320 -0.050 0.000 0.279 475 K C -1.188 175.349 176.600 -0.106 0.000 1.027 475 K CA -0.186 56.051 56.287 -0.083 0.000 0.969 475 K CB 0.541 32.945 32.500 -0.160 0.000 0.954 475 K HN 0.475 nan 8.250 nan 0.000 0.474 476 Y N 2.568 122.673 120.300 -0.326 0.000 2.387 476 Y HA 0.316 4.845 4.550 -0.035 0.000 0.336 476 Y C -1.419 174.186 175.900 -0.490 0.000 1.067 476 Y CA -0.778 57.168 58.100 -0.257 0.000 1.114 476 Y CB 0.863 39.225 38.460 -0.163 0.000 1.208 476 Y HN 0.447 nan 8.280 nan 0.000 0.458 477 Y N 5.123 124.899 120.300 -0.873 0.000 2.361 477 Y HA 0.396 4.932 4.550 -0.023 0.000 0.337 477 Y C 0.396 175.743 175.900 -0.922 0.000 0.965 477 Y CA -1.144 56.599 58.100 -0.595 0.000 1.091 477 Y CB 0.911 39.215 38.460 -0.260 0.000 1.182 477 Y HN 0.978 nan 8.280 nan 0.000 0.450 478 C N 0.919 120.027 119.300 -0.319 0.000 2.758 478 C HA 0.082 4.512 4.460 -0.050 0.000 0.371 478 C C 1.651 176.586 174.990 -0.092 0.000 1.342 478 C CA -0.322 58.641 59.018 -0.092 0.000 2.257 478 C CB 0.039 27.848 27.740 0.115 0.000 2.621 478 C HN 1.051 nan 8.230 nan 0.000 0.730 479 N N -0.011 118.675 118.700 -0.024 0.000 2.348 479 N HA -0.144 4.566 4.740 -0.050 0.000 0.185 479 N C 1.644 177.084 175.510 -0.117 0.000 1.019 479 N CA 1.584 54.606 53.050 -0.047 0.000 0.880 479 N CB -0.115 38.372 38.487 0.000 0.000 0.965 479 N HN 0.769 nan 8.380 nan 0.000 0.437 480 E N -0.591 119.478 120.200 -0.218 0.000 2.299 480 E HA -0.043 4.277 4.350 -0.050 0.000 0.193 480 E C 0.619 176.902 176.600 -0.528 0.000 0.998 480 E CA 0.685 56.836 56.400 -0.414 0.000 0.851 480 E CB 0.236 29.561 29.700 -0.625 0.000 0.795 480 E HN 0.609 nan 8.360 nan 0.000 0.492 481 H N -1.702 117.292 119.070 -0.127 0.000 3.058 481 H HA 0.105 4.634 4.556 -0.044 0.000 0.266 481 H C 1.648 176.898 175.328 -0.131 0.000 1.135 481 H CA -0.172 55.763 56.048 -0.187 0.000 1.174 481 H CB 0.967 30.576 29.762 -0.255 0.000 1.581 481 H HN -0.072 nan 8.280 nan 0.000 0.553 482 V N 0.935 120.834 119.914 -0.025 0.000 2.407 482 V HA -0.237 3.853 4.120 -0.050 0.000 0.248 482 V C 2.372 178.390 176.094 -0.128 0.000 1.055 482 V CA 1.933 64.178 62.300 -0.091 0.000 1.049 482 V CB 0.011 31.784 31.823 -0.083 0.000 0.662 482 V HN 0.445 nan 8.190 nan 0.000 0.455 483 Q N 0.015 119.762 119.800 -0.089 0.000 2.096 483 Q HA -0.195 4.115 4.340 -0.050 0.000 0.204 483 Q C 2.136 178.083 176.000 -0.088 0.000 0.982 483 Q CA 2.618 58.374 55.803 -0.078 0.000 0.850 483 Q CB -0.356 28.348 28.738 -0.058 0.000 0.901 483 Q HN 0.761 nan 8.270 nan 0.000 0.422 484 I N 0.530 121.052 120.570 -0.079 0.000 2.179 484 I HA -0.276 3.865 4.170 -0.050 0.000 0.242 484 I C 2.447 178.481 176.117 -0.138 0.000 1.088 484 I CA 1.133 62.394 61.300 -0.065 0.000 1.357 484 I CB -0.488 37.516 38.000 0.006 0.000 1.051 484 I HN 0.134 nan 8.210 nan 0.000 0.409 485 A N 0.552 123.206 122.820 -0.277 0.000 1.933 485 A HA -0.155 4.135 4.320 -0.050 0.000 0.218 485 A C 2.269 179.669 177.584 -0.307 0.000 1.175 485 A CA 1.317 53.060 52.037 -0.489 0.000 0.628 485 A CB -0.367 17.865 19.000 -1.280 0.000 0.814 485 A HN 0.248 nan 8.150 nan 0.000 0.444 486 R N -0.068 120.300 120.500 -0.220 0.000 2.276 486 R HA 0.225 4.535 4.340 -0.050 0.000 0.203 486 R C 1.218 177.464 176.300 -0.089 0.000 1.017 486 R CA 0.666 56.689 56.100 -0.129 0.000 1.010 486 R CB -1.189 29.055 30.300 -0.094 0.000 0.900 486 R HN 0.523 nan 8.270 nan 0.000 0.469 487 A N 0.000 122.767 122.820 -0.089 0.000 2.254 487 A HA 0.000 4.290 4.320 -0.050 0.000 0.244 487 A CA 0.000 52.001 52.037 -0.060 0.000 0.836 487 A CB 0.000 18.968 19.000 -0.053 0.000 0.831 487 A HN 0.000 nan 8.150 nan 0.000 0.486