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 2v85_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 3.946 3.960 -0.023 0.000 0.244 406 G C 0.000 174.894 174.900 -0.010 0.000 0.946 406 G CA 0.000 45.096 45.100 -0.006 0.000 0.502 407 P HA 0.471 nan 4.420 nan 0.000 0.275 407 P C 0.356 177.646 177.300 -0.017 0.000 1.227 407 P CA -0.511 62.579 63.100 -0.018 0.000 0.781 407 P CB 1.802 33.496 31.700 -0.011 0.000 0.906 408 L N 0.611 121.815 121.223 -0.032 0.000 2.316 408 L HA 0.206 4.532 4.340 -0.023 0.000 0.207 408 L C 1.586 178.441 176.870 -0.025 0.000 1.070 408 L CA 0.464 55.288 54.840 -0.026 0.000 0.820 408 L CB -0.688 41.350 42.059 -0.035 0.000 0.992 408 L HN 0.567 nan 8.230 nan 0.000 0.466 409 G N -0.294 108.468 108.800 -0.064 0.000 2.594 409 G HA2 0.166 4.112 3.960 -0.023 0.000 0.243 409 G HA3 0.166 4.112 3.960 -0.023 0.000 0.243 409 G C -0.028 174.909 174.900 0.061 0.000 1.229 409 G CA -0.164 44.901 45.100 -0.058 0.000 0.843 409 G HN 0.068 nan 8.290 nan 0.000 0.578 410 S N 0.874 116.681 115.700 0.178 0.000 2.614 410 S HA 0.296 4.753 4.470 -0.023 0.000 0.265 410 S C -0.858 173.878 174.600 0.227 0.000 1.303 410 S CA -0.969 57.345 58.200 0.191 0.000 1.000 410 S CB 1.128 64.455 63.200 0.212 0.000 0.935 410 S HN 0.291 nan 8.310 nan 0.000 0.551 411 P HA 0.075 nan 4.420 nan 0.000 0.215 411 P C 1.243 178.635 177.300 0.155 0.000 1.157 411 P CA 1.699 64.876 63.100 0.127 0.000 0.863 411 P CB -0.188 31.560 31.700 0.081 0.000 0.787 412 E N -1.089 119.221 120.200 0.183 0.000 2.520 412 E HA -0.137 4.199 4.350 -0.023 0.000 0.201 412 E C 1.377 178.053 176.600 0.127 0.000 1.122 412 E CA 0.204 56.743 56.400 0.231 0.000 0.896 412 E CB -2.004 27.838 29.700 0.236 0.000 0.891 412 E HN 0.209 nan 8.360 nan 0.000 0.533 413 F N 1.109 121.138 119.950 0.132 0.000 2.126 413 F HA 0.031 4.543 4.527 -0.024 0.000 0.299 413 F C 2.624 178.432 175.800 0.013 0.000 1.096 413 F CA 2.000 60.066 58.000 0.111 0.000 1.255 413 F CB -0.383 38.658 39.000 0.068 0.000 0.997 413 F HN 0.308 nan 8.300 nan 0.000 0.479 414 G N -1.765 106.966 108.800 -0.115 0.000 2.501 414 G HA2 -0.296 3.650 3.960 -0.023 0.000 0.220 414 G HA3 -0.296 3.650 3.960 -0.023 0.000 0.220 414 G C 1.252 175.843 174.900 -0.515 0.000 1.114 414 G CA 0.974 45.894 45.100 -0.300 0.000 0.757 414 G HN 0.463 nan 8.290 nan 0.000 0.559 415 Y N -1.511 118.482 120.300 -0.511 0.000 2.314 415 Y HA 0.118 4.655 4.550 -0.023 0.000 0.294 415 Y C 1.701 177.125 175.900 -0.794 0.000 1.119 415 Y CA 0.356 57.995 58.100 -0.769 0.000 1.179 415 Y CB 0.028 37.794 38.460 -1.157 0.000 1.025 415 Y HN 0.269 nan 8.280 nan 0.000 0.541 416 W N 1.827 123.044 121.300 -0.138 0.000 3.269 416 W HA 0.291 4.937 4.660 -0.023 0.000 0.413 416 W C 0.210 176.644 176.519 -0.142 0.000 1.057 416 W CA -0.623 56.629 57.345 -0.155 0.000 1.953 416 W CB -0.563 28.754 29.460 -0.238 0.000 1.053 416 W HN -0.131 nan 8.180 nan 0.000 0.753 417 I N -1.857 118.721 120.570 0.013 0.000 3.021 417 I HA 0.444 4.600 4.170 -0.023 0.000 0.303 417 I C 0.459 176.689 176.117 0.189 0.000 1.044 417 I CA -0.380 60.971 61.300 0.085 0.000 1.266 417 I CB 0.589 38.626 38.000 0.063 0.000 1.447 417 I HN -0.323 nan 8.210 nan 0.000 0.593 418 T N 2.663 117.319 114.554 0.170 0.000 2.811 418 T HA 0.160 4.496 4.350 -0.023 0.000 0.309 418 T C 0.971 175.754 174.700 0.138 0.000 1.005 418 T CA -0.495 61.709 62.100 0.174 0.000 0.955 418 T CB 0.289 69.239 68.868 0.137 0.000 0.970 418 T HN 0.851 nan 8.240 nan 0.000 0.496 419 C N 2.038 121.418 119.300 0.133 0.000 2.456 419 C HA 0.271 4.717 4.460 -0.023 0.000 0.279 419 C C 1.187 176.247 174.990 0.117 0.000 1.427 419 C CA -0.504 58.557 59.018 0.071 0.000 1.778 419 C CB -1.917 25.762 27.740 -0.101 0.000 1.842 419 C HN 0.948 nan 8.230 nan 0.000 0.531 420 C N -4.546 114.819 119.300 0.108 0.000 3.306 420 C HA 0.577 5.023 4.460 -0.023 0.000 0.335 420 C C -2.077 172.950 174.990 0.061 0.000 1.382 420 C CA -0.915 58.147 59.018 0.073 0.000 1.254 420 C CB 0.146 27.929 27.740 0.073 0.000 1.555 420 C HN 0.058 nan 8.230 nan 0.000 0.463 421 P HA -0.076 nan 4.420 nan 0.000 0.218 421 P C 1.228 178.551 177.300 0.038 0.000 1.146 421 P CA 2.756 65.873 63.100 0.029 0.000 0.813 421 P CB 0.012 31.717 31.700 0.008 0.000 0.778 422 T N -5.718 108.862 114.554 0.043 0.000 3.134 422 T HA 0.124 4.460 4.350 -0.023 0.000 0.260 422 T C 0.540 175.280 174.700 0.067 0.000 1.027 422 T CA -0.508 61.619 62.100 0.045 0.000 0.913 422 T CB -1.462 67.426 68.868 0.034 0.000 1.046 422 T HN 0.031 nan 8.240 nan 0.000 0.553 423 C N 4.183 123.539 119.300 0.093 0.000 2.590 423 C HA 0.228 4.674 4.460 -0.023 0.000 0.411 423 C C 1.270 176.325 174.990 0.108 0.000 1.420 423 C CA 0.188 59.287 59.018 0.135 0.000 1.643 423 C CB -0.871 26.981 27.740 0.187 0.000 2.528 423 C HN 0.731 nan 8.230 nan 0.000 0.606 424 D N 3.592 124.047 120.400 0.092 0.000 2.433 424 D HA 0.092 4.718 4.640 -0.023 0.000 0.211 424 D C 0.168 176.516 176.300 0.080 0.000 1.114 424 D CA -0.157 53.886 54.000 0.071 0.000 0.837 424 D CB -0.290 40.535 40.800 0.042 0.000 0.984 424 D HN 0.362 nan 8.370 nan 0.000 0.505 425 V N 1.543 121.494 119.914 0.061 0.000 2.479 425 V HA 0.264 4.371 4.120 -0.023 0.000 0.281 425 V C -0.288 175.895 176.094 0.149 0.000 1.031 425 V CA 0.151 62.477 62.300 0.044 0.000 1.038 425 V CB 0.774 32.354 31.823 -0.406 0.000 0.981 425 V HN 0.201 nan 8.190 nan 0.000 0.478 426 D N 3.781 124.314 120.400 0.222 0.000 2.863 426 D HA 0.226 4.852 4.640 -0.023 0.000 0.245 426 D C 0.630 177.017 176.300 0.145 0.000 1.211 426 D CA -0.662 53.446 54.000 0.180 0.000 0.888 426 D CB 1.729 42.591 40.800 0.102 0.000 1.483 426 D HN 0.390 nan 8.370 nan 0.000 0.533 427 I N 3.375 123.888 120.570 -0.095 0.000 2.399 427 I HA -0.239 3.917 4.170 -0.023 0.000 0.254 427 I C 0.899 176.820 176.117 -0.326 0.000 1.146 427 I CA 1.020 61.889 61.300 -0.718 0.000 1.412 427 I CB 0.163 37.397 38.000 -1.276 0.000 1.076 427 I HN 0.327 nan 8.210 nan 0.000 0.432 428 N N 0.093 118.707 118.700 -0.144 0.000 2.446 428 N HA -0.055 4.671 4.740 -0.023 0.000 0.179 428 N C 1.432 176.937 175.510 -0.008 0.000 1.054 428 N CA 1.696 54.700 53.050 -0.077 0.000 0.905 428 N CB 0.135 38.590 38.487 -0.053 0.000 0.973 428 N HN 0.552 nan 8.380 nan 0.000 0.448 429 T N -4.963 109.620 114.554 0.049 0.000 3.016 429 T HA 0.071 4.407 4.350 -0.023 0.000 0.271 429 T C 0.163 174.933 174.700 0.118 0.000 0.968 429 T CA -0.603 61.535 62.100 0.064 0.000 0.891 429 T CB -0.095 68.802 68.868 0.047 0.000 1.149 429 T HN 0.145 nan 8.240 nan 0.000 0.524 430 W N 3.762 125.075 121.300 0.021 0.000 2.193 430 W HA 0.440 5.085 4.660 -0.025 0.000 0.338 430 W C -0.401 176.160 176.519 0.070 0.000 1.310 430 W CA 0.001 57.395 57.345 0.081 0.000 1.243 430 W CB 0.718 30.324 29.460 0.244 0.000 1.165 430 W HN 0.280 nan 8.180 nan 0.000 0.566 431 V N 3.722 123.036 119.914 -1.000 0.000 3.049 431 V HA 0.616 4.723 4.120 -0.023 0.000 0.309 431 V C -2.601 172.579 176.094 -1.523 0.000 1.148 431 V CA -3.091 58.604 62.300 -1.009 0.000 0.990 431 V CB 1.392 32.956 31.823 -0.432 0.000 1.039 431 V HN 0.525 nan 8.190 nan 0.000 0.430 432 P HA 0.219 nan 4.420 nan 0.000 0.265 432 P C -0.576 176.577 177.300 -0.245 0.000 1.187 432 P CA 0.440 63.210 63.100 -0.551 0.000 0.766 432 P CB 0.347 31.925 31.700 -0.203 0.000 0.820 433 F N 1.769 121.579 119.950 -0.232 0.000 2.496 433 F HA 0.303 4.818 4.527 -0.021 0.000 0.274 433 F C 0.057 175.698 175.800 -0.265 0.000 0.924 433 F CA 0.161 57.982 58.000 -0.298 0.000 1.147 433 F CB -0.057 38.688 39.000 -0.424 0.000 0.969 433 F HN 0.141 nan 8.300 nan 0.000 0.749 434 Y N 1.468 121.801 120.300 0.055 0.000 2.307 434 Y HA 0.219 4.754 4.550 -0.025 0.000 0.324 434 Y C 1.990 177.868 175.900 -0.036 0.000 1.238 434 Y CA 0.251 58.327 58.100 -0.040 0.000 1.280 434 Y CB 1.031 39.566 38.460 0.125 0.000 1.248 434 Y HN 0.111 nan 8.280 nan 0.000 0.508 435 S N -1.575 114.185 115.700 0.100 0.000 2.507 435 S HA -0.158 4.298 4.470 -0.023 0.000 0.235 435 S C 1.404 176.054 174.600 0.084 0.000 0.988 435 S CA 1.235 59.465 58.200 0.050 0.000 0.944 435 S CB -0.856 62.356 63.200 0.019 0.000 0.762 435 S HN 0.872 nan 8.310 nan 0.000 0.526 436 T N -1.313 113.320 114.554 0.132 0.000 3.081 436 T HA 0.255 4.592 4.350 -0.023 0.000 0.250 436 T C 0.303 175.084 174.700 0.134 0.000 1.100 436 T CA -0.332 61.831 62.100 0.106 0.000 1.038 436 T CB -0.262 68.651 68.868 0.075 0.000 0.962 436 T HN 0.482 nan 8.240 nan 0.000 0.516 437 E N 0.344 120.668 120.200 0.206 0.000 2.319 437 E HA 0.576 4.912 4.350 -0.023 0.000 0.268 437 E C 0.104 176.837 176.600 0.221 0.000 1.050 437 E CA -0.425 56.132 56.400 0.263 0.000 0.878 437 E CB 1.794 31.773 29.700 0.465 0.000 1.066 437 E HN 0.203 nan 8.360 nan 0.000 0.406 438 L N 1.000 122.364 121.223 0.235 0.000 3.327 438 L HA 0.128 4.455 4.340 -0.023 0.000 0.168 438 L C 1.276 178.333 176.870 0.312 0.000 1.196 438 L CA 0.183 55.138 54.840 0.192 0.000 0.848 438 L CB 0.102 42.220 42.059 0.099 0.000 1.459 438 L HN 0.588 nan 8.230 nan 0.000 0.574 439 N N -1.035 117.801 118.700 0.227 0.000 2.170 439 N HA 0.173 4.899 4.740 -0.023 0.000 0.222 439 N C -0.393 175.102 175.510 -0.025 0.000 1.218 439 N CA -0.248 52.963 53.050 0.268 0.000 0.889 439 N CB 0.951 39.525 38.487 0.144 0.000 1.083 439 N HN 0.142 nan 8.380 nan 0.000 0.520 440 K N 1.564 121.789 120.400 -0.292 0.000 2.464 440 K HA 0.422 4.728 4.320 -0.023 0.000 0.253 440 K C -2.919 173.238 176.600 -0.739 0.000 0.933 440 K CA -1.989 53.800 56.287 -0.829 0.000 0.801 440 K CB 2.630 34.505 32.500 -1.042 0.000 1.271 440 K HN -0.069 nan 8.250 nan 0.000 0.430 441 P HA 0.058 nan 4.420 nan 0.000 0.275 441 P C -0.814 176.526 177.300 0.066 0.000 1.227 441 P CA -0.297 62.647 63.100 -0.260 0.000 0.781 441 P CB 0.990 32.398 31.700 -0.488 0.000 0.906 442 A N 4.334 127.303 122.820 0.247 0.000 2.407 442 A HA 0.528 4.834 4.320 -0.023 0.000 0.248 442 A C 0.321 177.992 177.584 0.145 0.000 1.082 442 A CA 0.035 52.162 52.037 0.150 0.000 0.785 442 A CB -0.247 18.765 19.000 0.020 0.000 1.020 442 A HN 0.584 nan 8.150 nan 0.000 0.489 443 M N 1.821 121.481 119.600 0.099 0.000 2.631 443 M HA 0.551 5.017 4.480 -0.023 0.000 0.288 443 M C -1.029 175.381 176.300 0.183 0.000 1.260 443 M CA -0.503 54.873 55.300 0.126 0.000 0.842 443 M CB 2.198 34.839 32.600 0.069 0.000 1.743 443 M HN 0.593 nan 8.290 nan 0.000 0.461 444 I N 1.141 121.795 120.570 0.139 0.000 2.686 444 I HA 0.408 4.564 4.170 -0.023 0.000 0.295 444 I C -1.905 174.079 176.117 -0.222 0.000 1.114 444 I CA -0.634 60.630 61.300 -0.060 0.000 1.038 444 I CB 2.186 39.932 38.000 -0.423 0.000 1.238 444 I HN 0.734 nan 8.210 nan 0.000 0.420 445 Y N 7.048 126.900 120.300 -0.746 0.000 2.336 445 Y HA 0.300 4.840 4.550 -0.017 0.000 0.335 445 Y C -0.051 175.524 175.900 -0.542 0.000 1.046 445 Y CA -0.038 57.377 58.100 -1.140 0.000 1.198 445 Y CB 0.792 38.359 38.460 -1.488 0.000 1.182 445 Y HN 0.641 nan 8.280 nan 0.000 0.502 446 C N 5.424 124.064 119.300 -1.100 0.000 2.307 446 C HA 0.387 4.833 4.460 -0.023 0.000 0.340 446 C C 1.038 175.352 174.990 -1.127 0.000 1.275 446 C CA -0.305 58.219 59.018 -0.822 0.000 1.811 446 C CB -0.266 27.077 27.740 -0.663 0.000 2.372 446 C HN 0.999 nan 8.230 nan 0.000 0.531 447 S N 2.394 117.517 115.700 -0.961 0.000 2.603 447 S HA -0.011 4.446 4.470 -0.023 0.000 0.220 447 S C 0.362 174.727 174.600 -0.392 0.000 0.967 447 S CA 0.144 57.898 58.200 -0.745 0.000 0.920 447 S CB -0.762 62.007 63.200 -0.719 0.000 0.773 447 S HN 0.928 nan 8.310 nan 0.000 0.529 448 H N 1.551 120.435 119.070 -0.310 0.000 2.964 448 H HA 0.418 4.969 4.556 -0.009 0.000 0.328 448 H C 1.346 176.587 175.328 -0.146 0.000 1.030 448 H CA 1.027 57.032 56.048 -0.071 0.000 1.445 448 H CB -0.229 29.420 29.762 -0.189 0.000 1.449 448 H HN 0.207 nan 8.280 nan 0.000 0.581 449 G N 4.764 113.099 108.800 -0.775 0.000 2.629 449 G HA2 -0.409 3.537 3.960 -0.023 0.000 0.313 449 G HA3 -0.409 3.537 3.960 -0.023 0.000 0.313 449 G C 0.845 175.602 174.900 -0.239 0.000 1.217 449 G CA 0.656 45.425 45.100 -0.551 0.000 0.994 449 G HN 0.724 nan 8.290 nan 0.000 0.549 450 D N 3.128 123.432 120.400 -0.160 0.000 2.340 450 D HA 0.400 5.026 4.640 -0.023 0.000 0.220 450 D C 1.428 177.731 176.300 0.005 0.000 1.039 450 D CA 1.733 55.702 54.000 -0.051 0.000 0.866 450 D CB -0.063 40.724 40.800 -0.021 0.000 0.913 450 D HN 1.650 nan 8.370 nan 0.000 0.523 451 G N 1.364 110.127 108.800 -0.061 0.000 2.712 451 G HA2 -0.067 3.880 3.960 -0.023 0.000 0.686 451 G HA3 -0.067 3.880 3.960 -0.023 0.000 0.686 451 G C -0.623 174.297 174.900 0.034 0.000 1.321 451 G CA -0.308 44.700 45.100 -0.154 0.000 0.813 451 G HN 0.598 nan 8.290 nan 0.000 0.599 452 H N -2.829 116.025 119.070 -0.359 0.000 2.969 452 H HA 0.623 5.164 4.556 -0.025 0.000 0.304 452 H C -1.444 173.755 175.328 -0.216 0.000 1.400 452 H CA -1.472 54.526 56.048 -0.085 0.000 1.182 452 H CB 0.348 30.120 29.762 0.017 0.000 1.865 452 H HN 0.810 nan 8.280 nan 0.000 0.512 453 W N 2.004 123.271 121.300 -0.056 0.000 2.551 453 W HA 0.578 5.225 4.660 -0.022 0.000 0.330 453 W C -0.599 175.806 176.519 -0.190 0.000 1.063 453 W CA -0.620 56.635 57.345 -0.151 0.000 1.222 453 W CB 2.171 31.557 29.460 -0.123 0.000 1.349 453 W HN 0.641 nan 8.180 nan 0.000 0.536 454 V N -0.958 118.959 119.914 0.005 0.000 2.962 454 V HA 0.542 4.648 4.120 -0.023 0.000 0.313 454 V C -0.712 175.345 176.094 -0.061 0.000 1.099 454 V CA -1.542 60.724 62.300 -0.057 0.000 0.971 454 V CB 1.329 33.167 31.823 0.025 0.000 1.028 454 V HN 0.593 nan 8.190 nan 0.000 0.430 455 H N 2.217 121.338 119.070 0.085 0.000 2.803 455 H HA 0.577 5.118 4.556 -0.024 0.000 0.330 455 H C 1.336 176.725 175.328 0.103 0.000 1.057 455 H CA 0.347 56.445 56.048 0.084 0.000 1.458 455 H CB 1.825 31.640 29.762 0.088 0.000 1.470 455 H HN 1.000 nan 8.280 nan 0.000 0.560 456 A N 2.956 125.910 122.820 0.224 0.000 1.940 456 A HA -0.232 4.074 4.320 -0.023 0.000 0.219 456 A C 2.114 179.877 177.584 0.299 0.000 1.176 456 A CA 1.489 53.624 52.037 0.163 0.000 0.631 456 A CB -0.333 18.660 19.000 -0.012 0.000 0.814 456 A HN 0.861 nan 8.150 nan 0.000 0.446 457 Q N -1.183 118.843 119.800 0.376 0.000 2.167 457 Q HA -0.165 4.161 4.340 -0.023 0.000 0.202 457 Q C 2.094 178.149 176.000 0.092 0.000 0.970 457 Q CA 1.536 57.437 55.803 0.163 0.000 0.855 457 Q CB -0.314 28.422 28.738 -0.004 0.000 0.911 457 Q HN 0.772 nan 8.270 nan 0.000 0.438 458 C N 0.047 119.445 119.300 0.163 0.000 2.448 458 C HA -0.004 4.442 4.460 -0.023 0.000 0.280 458 C C 2.081 177.142 174.990 0.118 0.000 1.398 458 C CA 0.287 59.388 59.018 0.139 0.000 1.774 458 C CB -0.449 27.418 27.740 0.211 0.000 1.888 458 C HN 0.509 nan 8.230 nan 0.000 0.519 459 M N 0.023 119.706 119.600 0.138 0.000 2.495 459 M HA 0.091 4.557 4.480 -0.023 0.000 0.237 459 M C 0.202 176.579 176.300 0.128 0.000 1.131 459 M CA 0.816 56.200 55.300 0.141 0.000 1.032 459 M CB -0.981 31.730 32.600 0.186 0.000 1.513 459 M HN 0.267 nan 8.290 nan 0.000 0.488 460 D N 1.627 122.093 120.400 0.109 0.000 2.746 460 D HA -0.162 4.464 4.640 -0.023 0.000 0.236 460 D C -0.477 175.912 176.300 0.148 0.000 1.129 460 D CA 0.527 54.583 54.000 0.094 0.000 0.691 460 D CB -1.365 39.476 40.800 0.068 0.000 1.077 460 D HN 0.344 nan 8.370 nan 0.000 0.432 461 L N 0.949 122.296 121.223 0.206 0.000 2.290 461 L HA 0.133 4.460 4.340 -0.023 0.000 0.284 461 L C 1.319 178.399 176.870 0.351 0.000 1.078 461 L CA -0.337 54.639 54.840 0.227 0.000 0.815 461 L CB 0.821 42.973 42.059 0.155 0.000 1.162 461 L HN -0.147 nan 8.230 nan 0.000 0.435 462 E N 2.471 122.834 120.200 0.271 0.000 2.390 462 E HA -0.067 4.269 4.350 -0.023 0.000 0.261 462 E C 0.674 177.479 176.600 0.341 0.000 1.076 462 E CA -0.042 56.534 56.400 0.293 0.000 0.905 462 E CB 1.041 30.845 29.700 0.173 0.000 0.984 462 E HN 0.576 nan 8.360 nan 0.000 0.427 463 E N 2.832 123.258 120.200 0.377 0.000 2.070 463 E HA -0.276 4.060 4.350 -0.023 0.000 0.197 463 E C 1.937 178.628 176.600 0.152 0.000 1.004 463 E CA 1.909 58.508 56.400 0.331 0.000 0.805 463 E CB 0.050 29.909 29.700 0.265 0.000 0.744 463 E HN 0.506 nan 8.360 nan 0.000 0.451 464 R N -0.282 120.289 120.500 0.119 0.000 2.105 464 R HA -0.104 4.223 4.340 -0.023 0.000 0.239 464 R C 2.160 178.520 176.300 0.100 0.000 1.135 464 R CA 1.888 58.039 56.100 0.085 0.000 0.967 464 R CB -0.897 29.436 30.300 0.057 0.000 0.861 464 R HN 0.047 nan 8.270 nan 0.000 0.442 465 T N 1.708 116.328 114.554 0.110 0.000 2.777 465 T HA -0.085 4.251 4.350 -0.023 0.000 0.266 465 T C 1.762 176.520 174.700 0.097 0.000 1.040 465 T CA 1.264 63.436 62.100 0.120 0.000 1.141 465 T CB -0.211 68.730 68.868 0.121 0.000 0.868 465 T HN 0.139 nan 8.240 nan 0.000 0.444 466 L N 1.175 122.422 121.223 0.040 0.000 1.994 466 L HA -0.041 4.286 4.340 -0.023 0.000 0.208 466 L C 2.099 178.938 176.870 -0.051 0.000 1.071 466 L CA 1.557 56.354 54.840 -0.072 0.000 0.745 466 L CB -0.621 41.301 42.059 -0.228 0.000 0.892 466 L HN 0.153 nan 8.230 nan 0.000 0.431 467 I N -0.672 119.894 120.570 -0.007 0.000 2.208 467 I HA -0.309 3.847 4.170 -0.023 0.000 0.245 467 I C 2.561 178.704 176.117 0.043 0.000 1.097 467 I CA 1.700 63.007 61.300 0.011 0.000 1.363 467 I CB -1.653 36.369 38.000 0.037 0.000 1.051 467 I HN 0.484 nan 8.210 nan 0.000 0.413 468 H N 1.401 120.468 119.070 -0.005 0.000 2.293 468 H HA -0.120 4.421 4.556 -0.024 0.000 0.300 468 H C 2.230 177.558 175.328 0.001 0.000 1.082 468 H CA 1.771 57.822 56.048 0.006 0.000 1.308 468 H CB -0.332 29.441 29.762 0.019 0.000 1.375 468 H HN 0.201 nan 8.280 nan 0.000 0.495 469 L N 0.018 121.196 121.223 -0.076 0.000 2.042 469 L HA -0.193 4.133 4.340 -0.023 0.000 0.210 469 L C 2.767 179.557 176.870 -0.133 0.000 1.076 469 L CA 1.576 56.339 54.840 -0.129 0.000 0.749 469 L CB -0.644 41.370 42.059 -0.076 0.000 0.893 469 L HN 0.472 nan 8.230 nan 0.000 0.432 470 S N -0.792 114.848 115.700 -0.100 0.000 2.423 470 S HA -0.171 4.285 4.470 -0.023 0.000 0.231 470 S C 1.627 176.185 174.600 -0.070 0.000 1.014 470 S CA 0.982 59.137 58.200 -0.074 0.000 0.965 470 S CB -0.290 62.877 63.200 -0.055 0.000 0.785 470 S HN 0.508 nan 8.310 nan 0.000 0.495 471 E N 1.274 121.421 120.200 -0.089 0.000 2.371 471 E HA 0.192 4.528 4.350 -0.023 0.000 0.194 471 E C 1.146 177.684 176.600 -0.104 0.000 1.012 471 E CA 0.249 56.604 56.400 -0.075 0.000 0.860 471 E CB -0.034 29.638 29.700 -0.046 0.000 0.811 471 E HN 0.659 nan 8.360 nan 0.000 0.502 472 G N 0.599 109.300 108.800 -0.165 0.000 2.522 472 G HA2 0.166 4.112 3.960 -0.023 0.000 0.304 472 G HA3 0.166 4.112 3.960 -0.023 0.000 0.304 472 G C 0.572 175.423 174.900 -0.081 0.000 1.210 472 G CA -0.236 44.776 45.100 -0.148 0.000 0.960 472 G HN 0.124 nan 8.290 nan 0.000 0.497 473 S N -1.272 114.396 115.700 -0.054 0.000 2.540 473 S HA 0.109 4.565 4.470 -0.023 0.000 0.218 473 S C 0.569 175.158 174.600 -0.017 0.000 0.977 473 S CA -0.512 57.670 58.200 -0.030 0.000 0.918 473 S CB -0.353 62.836 63.200 -0.018 0.000 0.806 473 S HN 0.558 nan 8.310 nan 0.000 0.496 474 N N 1.969 120.659 118.700 -0.018 0.000 2.441 474 N HA 0.120 4.846 4.740 -0.023 0.000 0.251 474 N C -0.322 175.199 175.510 0.020 0.000 1.242 474 N CA 0.165 53.222 53.050 0.012 0.000 0.898 474 N CB 0.498 38.999 38.487 0.024 0.000 1.100 474 N HN 0.305 nan 8.380 nan 0.000 0.443 475 K N 1.311 121.731 120.400 0.032 0.000 2.090 475 K HA 0.193 4.499 4.320 -0.023 0.000 0.250 475 K C -0.996 175.617 176.600 0.022 0.000 1.004 475 K CA -0.287 55.993 56.287 -0.011 0.000 0.919 475 K CB 0.903 33.368 32.500 -0.058 0.000 1.045 475 K HN 0.476 nan 8.250 nan 0.000 0.471 476 Y N 0.742 120.892 120.300 -0.250 0.000 2.462 476 Y HA 0.335 4.875 4.550 -0.018 0.000 0.346 476 Y C -1.678 173.972 175.900 -0.416 0.000 0.976 476 Y CA -0.877 57.100 58.100 -0.205 0.000 1.044 476 Y CB 1.192 39.551 38.460 -0.169 0.000 1.230 476 Y HN 0.430 nan 8.280 nan 0.000 0.455 477 Y N 4.990 124.789 120.300 -0.835 0.000 2.350 477 Y HA 0.430 4.966 4.550 -0.024 0.000 0.338 477 Y C 0.419 175.730 175.900 -0.981 0.000 0.961 477 Y CA -1.072 56.656 58.100 -0.620 0.000 1.100 477 Y CB 1.035 39.319 38.460 -0.292 0.000 1.179 477 Y HN 0.970 nan 8.280 nan 0.000 0.454 478 C N 1.040 120.081 119.300 -0.431 0.000 2.705 478 C HA 0.144 4.591 4.460 -0.023 0.000 0.365 478 C C 1.655 176.571 174.990 -0.124 0.000 1.353 478 C CA -0.385 58.513 59.018 -0.200 0.000 2.339 478 C CB 0.077 27.854 27.740 0.062 0.000 2.576 478 C HN 1.044 nan 8.230 nan 0.000 0.716 479 N N 0.059 118.737 118.700 -0.037 0.000 2.272 479 N HA -0.190 4.536 4.740 -0.023 0.000 0.185 479 N C 1.810 177.256 175.510 -0.107 0.000 1.014 479 N CA 1.625 54.648 53.050 -0.044 0.000 0.870 479 N CB -0.182 38.307 38.487 0.004 0.000 0.975 479 N HN 0.887 nan 8.380 nan 0.000 0.433 480 E N 0.112 120.197 120.200 -0.192 0.000 2.216 480 E HA -0.107 4.229 4.350 -0.023 0.000 0.192 480 E C 0.879 177.191 176.600 -0.480 0.000 0.988 480 E CA 0.879 57.059 56.400 -0.366 0.000 0.834 480 E CB 0.214 29.601 29.700 -0.522 0.000 0.772 480 E HN 0.585 nan 8.360 nan 0.000 0.479 481 H N -1.657 117.334 119.070 -0.132 0.000 3.058 481 H HA 0.110 4.654 4.556 -0.019 0.000 0.258 481 H C 1.758 176.999 175.328 -0.144 0.000 1.015 481 H CA 0.287 56.192 56.048 -0.238 0.000 1.210 481 H CB 0.961 30.500 29.762 -0.372 0.000 1.481 481 H HN -0.008 nan 8.280 nan 0.000 0.492 482 V N 1.150 121.058 119.914 -0.011 0.000 2.568 482 V HA -0.260 3.846 4.120 -0.023 0.000 0.253 482 V C 1.382 177.402 176.094 -0.123 0.000 1.072 482 V CA 1.977 64.226 62.300 -0.085 0.000 1.084 482 V CB -0.180 31.589 31.823 -0.091 0.000 0.676 482 V HN 0.516 nan 8.190 nan 0.000 0.469 483 Q N -0.534 119.214 119.800 -0.087 0.000 2.403 483 Q HA 0.188 4.514 4.340 -0.023 0.000 0.203 483 Q C -0.036 175.923 176.000 -0.069 0.000 0.932 483 Q CA -0.095 55.662 55.803 -0.077 0.000 0.945 483 Q CB 0.333 29.036 28.738 -0.059 0.000 1.045 483 Q HN 0.461 nan 8.270 nan 0.000 0.511 484 I N 1.384 121.913 120.570 -0.068 0.000 2.395 484 I HA 0.184 4.340 4.170 -0.023 0.000 0.289 484 I C 0.534 176.618 176.117 -0.056 0.000 1.023 484 I CA -0.717 60.561 61.300 -0.037 0.000 1.350 484 I CB 0.609 38.613 38.000 0.006 0.000 1.409 484 I HN -0.005 nan 8.210 nan 0.000 0.507 485 A N 8.185 130.980 122.820 -0.042 0.000 2.565 485 A HA 0.101 4.407 4.320 -0.023 0.000 0.237 485 A C 0.515 178.068 177.584 -0.052 0.000 1.053 485 A CA 0.068 52.074 52.037 -0.052 0.000 0.755 485 A CB -0.029 18.951 19.000 -0.033 0.000 0.980 485 A HN 0.700 nan 8.150 nan 0.000 0.506 486 R N 1.643 122.095 120.500 -0.079 0.000 2.505 486 R HA 0.553 4.879 4.340 -0.023 0.000 0.284 486 R C -0.317 175.954 176.300 -0.049 0.000 1.324 486 R CA 0.468 56.524 56.100 -0.074 0.000 1.432 486 R CB 0.679 30.898 30.300 -0.135 0.000 1.107 486 R HN 0.996 nan 8.270 nan 0.000 0.587 487 A N 0.000 122.800 122.820 -0.033 0.000 2.254 487 A HA 0.000 4.306 4.320 -0.023 0.000 0.244 487 A CA 0.000 nan 52.037 nan 0.000 0.836 487 A CB 0.000 18.986 19.000 -0.023 0.000 0.831 487 A HN 0.000 nan 8.150 nan 0.000 0.486