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 2vsp_1_D DATA FIRST_RESID 374 DATA SEQUENCE MKPKLCRLAK GENGYGFHLN AIRGLPGSFI KEVQKGGPAD LAGLEDEDVI DATA SEQUENCE IEVNGVNVLD EPYEKVVDRI QSSGKNVTLL VCG 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 374 M HA 0.000 nan 4.480 nan 0.000 0.227 374 M C 0.000 176.292 176.300 -0.014 0.000 1.140 374 M CA 0.000 55.291 55.300 -0.015 0.000 0.988 374 M CB 0.000 32.591 32.600 -0.014 0.000 1.302 375 K N 2.922 123.314 120.400 -0.015 0.000 2.183 375 K HA 0.878 5.198 4.320 0.000 0.000 0.274 375 K C -2.884 173.707 176.600 -0.016 0.000 1.009 375 K CA -1.411 54.868 56.287 -0.014 0.000 0.888 375 K CB 1.766 34.257 32.500 -0.015 0.000 1.078 375 K HN 0.797 nan 8.250 nan 0.000 0.459 376 P HA 0.396 nan 4.420 nan 0.000 0.284 376 P C -0.972 176.316 177.300 -0.020 0.000 1.253 376 P CA -0.651 62.439 63.100 -0.017 0.000 0.800 376 P CB 0.615 32.307 31.700 -0.014 0.000 0.961 377 K N 1.797 122.182 120.400 -0.026 0.000 2.443 377 K HA 0.536 4.856 4.320 0.000 0.000 0.252 377 K C -1.393 175.185 176.600 -0.036 0.000 0.933 377 K CA -0.917 55.351 56.287 -0.032 0.000 0.792 377 K CB 1.910 34.386 32.500 -0.041 0.000 1.185 377 K HN 0.224 nan 8.250 nan 0.000 0.425 378 L N 3.589 124.792 121.223 -0.033 0.000 2.294 378 L HA 0.418 4.758 4.340 0.000 0.000 0.283 378 L C -1.347 175.499 176.870 -0.040 0.000 1.015 378 L CA -0.430 54.389 54.840 -0.035 0.000 0.831 378 L CB 0.871 42.915 42.059 -0.025 0.000 1.217 378 L HN 0.737 nan 8.230 nan 0.000 0.420 379 C N 4.172 123.439 119.300 -0.054 0.000 2.455 379 C HA 0.655 5.115 4.460 0.000 0.000 0.320 379 C C 0.061 175.015 174.990 -0.060 0.000 1.226 379 C CA -1.024 57.958 59.018 -0.059 0.000 1.569 379 C CB 1.709 29.395 27.740 -0.089 0.000 2.200 379 C HN 0.798 nan 8.230 nan 0.000 0.491 380 R N 2.832 123.309 120.500 -0.040 0.000 2.337 380 R HA 0.652 4.992 4.340 0.000 0.000 0.319 380 R C -1.455 174.837 176.300 -0.012 0.000 0.954 380 R CA -0.401 55.680 56.100 -0.032 0.000 0.840 380 R CB 0.492 30.785 30.300 -0.012 0.000 1.164 380 R HN 0.811 nan 8.270 nan 0.000 0.472 381 L N 3.671 124.877 121.223 -0.028 0.000 2.292 381 L HA 0.522 4.862 4.340 0.000 0.000 0.284 381 L C 0.155 177.132 176.870 0.178 0.000 1.065 381 L CA -0.744 54.129 54.840 0.055 0.000 0.806 381 L CB 1.749 43.802 42.059 -0.011 0.000 1.175 381 L HN 0.688 nan 8.230 nan 0.000 0.431 382 A N 3.937 126.874 122.820 0.194 0.000 2.260 382 A HA 0.337 4.657 4.320 0.000 0.000 0.308 382 A C -0.112 177.602 177.584 0.218 0.000 1.254 382 A CA -0.590 51.563 52.037 0.194 0.000 0.874 382 A CB 0.503 19.564 19.000 0.102 0.000 1.153 382 A HN 0.732 nan 8.150 nan 0.000 0.527 383 K N 1.904 122.398 120.400 0.157 0.000 2.489 383 K HA 0.280 4.600 4.320 0.000 0.000 0.278 383 K C 0.762 177.317 176.600 -0.075 0.000 1.000 383 K CA 0.834 57.024 56.287 -0.161 0.000 1.012 383 K CB 0.395 32.680 32.500 -0.360 0.000 0.903 383 K HN 0.827 nan 8.250 nan 0.000 0.485 384 G N 1.310 110.055 108.800 -0.091 0.000 2.705 384 G HA2 0.321 4.281 3.960 0.000 0.000 0.299 384 G HA3 0.321 4.281 3.960 0.000 0.000 0.299 384 G C 0.730 175.592 174.900 -0.064 0.000 1.315 384 G CA 0.162 45.237 45.100 -0.042 0.000 1.045 384 G HN 0.728 nan 8.290 nan 0.000 0.517 385 E N -0.723 119.454 120.200 -0.039 0.000 2.171 385 E HA -0.178 4.172 4.350 0.000 0.000 0.197 385 E C 1.145 177.712 176.600 -0.054 0.000 0.997 385 E CA 1.737 58.113 56.400 -0.040 0.000 0.810 385 E CB -0.506 29.179 29.700 -0.024 0.000 0.738 385 E HN 0.520 nan 8.360 nan 0.000 0.467 386 N N -0.779 117.889 118.700 -0.053 0.000 2.696 386 N HA 0.488 5.228 4.740 0.000 0.000 0.308 386 N C 0.276 175.734 175.510 -0.085 0.000 1.915 386 N CA 0.448 53.461 53.050 -0.061 0.000 0.906 386 N CB 1.289 39.755 38.487 -0.035 0.000 1.284 386 N HN 0.646 nan 8.380 nan 0.000 0.488 387 G N 0.253 108.960 108.800 -0.155 0.000 2.584 387 G HA2 -0.343 3.617 3.960 0.000 0.000 0.229 387 G HA3 -0.343 3.617 3.960 0.000 0.000 0.229 387 G C -0.006 174.756 174.900 -0.230 0.000 1.320 387 G CA -0.325 44.618 45.100 -0.261 0.000 0.891 387 G HN 0.292 nan 8.290 nan 0.000 0.573 388 Y N 1.571 121.875 120.300 0.007 0.000 2.511 388 Y HA 0.378 4.928 4.550 0.000 0.000 0.279 388 Y C 2.353 178.377 175.900 0.207 0.000 1.157 388 Y CA 1.243 59.418 58.100 0.126 0.000 1.300 388 Y CB 0.075 38.680 38.460 0.240 0.000 1.052 388 Y HN 2.045 nan 8.280 nan 0.000 0.529 389 G N 0.701 109.633 108.800 0.220 0.000 2.248 389 G HA2 -0.238 3.722 3.960 0.000 0.000 0.263 389 G HA3 -0.238 3.722 3.960 0.000 0.000 0.263 389 G C -0.325 174.769 174.900 0.323 0.000 1.082 389 G CA 0.254 45.474 45.100 0.201 0.000 0.863 389 G HN 0.467 nan 8.290 nan 0.000 0.495 390 F N -3.468 116.530 119.950 0.081 0.000 2.741 390 F HA 0.820 5.347 4.527 0.000 0.000 0.311 390 F C -0.543 175.290 175.800 0.056 0.000 1.149 390 F CA -0.701 57.336 58.000 0.062 0.000 0.930 390 F CB 0.233 39.269 39.000 0.059 0.000 1.312 390 F HN 0.910 nan 8.300 nan 0.000 0.450 391 H N 0.762 119.867 119.070 0.059 0.000 2.679 391 H HA 0.869 5.425 4.556 0.000 0.000 0.367 391 H C -1.666 173.723 175.328 0.102 0.000 1.162 391 H CA -1.123 54.882 56.048 -0.071 0.000 1.181 391 H CB 2.001 31.753 29.762 -0.016 0.000 1.693 391 H HN 0.992 nan 8.280 nan 0.000 0.538 392 L N 1.937 123.188 121.223 0.045 0.000 2.343 392 L HA 0.379 4.719 4.340 0.000 0.000 0.275 392 L C -0.219 176.693 176.870 0.069 0.000 1.056 392 L CA -0.615 54.299 54.840 0.124 0.000 0.804 392 L CB 1.660 43.808 42.059 0.147 0.000 1.203 392 L HN 0.825 nan 8.230 nan 0.000 0.440 393 N N 1.213 119.753 118.700 -0.266 0.000 2.262 393 N HA 0.744 5.484 4.740 0.000 0.000 0.295 393 N C -1.305 173.766 175.510 -0.732 0.000 1.161 393 N CA -0.303 52.378 53.050 -0.614 0.000 0.767 393 N CB 2.300 40.241 38.487 -0.910 0.000 1.499 393 N HN 0.693 nan 8.380 nan 0.000 0.476 394 A N 1.608 124.096 122.820 -0.553 0.000 2.414 394 A HA 0.852 5.172 4.320 0.000 0.000 0.278 394 A C -0.718 176.888 177.584 0.037 0.000 1.228 394 A CA -0.508 51.409 52.037 -0.200 0.000 0.857 394 A CB 0.737 19.589 19.000 -0.247 0.000 1.389 394 A HN 0.588 nan 8.150 nan 0.000 0.452 395 I N -1.155 119.482 120.570 0.112 0.000 3.042 395 I HA 0.620 4.790 4.170 0.000 0.000 0.310 395 I C 0.695 176.844 176.117 0.054 0.000 1.117 395 I CA -1.010 60.365 61.300 0.125 0.000 1.003 395 I CB 2.029 40.128 38.000 0.165 0.000 1.228 395 I HN 0.843 nan 8.210 nan 0.000 0.443 396 R N 2.346 122.871 120.500 0.041 0.000 2.234 396 R HA 0.599 4.939 4.340 0.000 0.000 0.324 396 R C 0.806 177.122 176.300 0.027 0.000 1.054 396 R CA 0.167 56.281 56.100 0.024 0.000 0.912 396 R CB -0.239 30.070 30.300 0.015 0.000 1.030 396 R HN 1.153 nan 8.270 nan 0.000 0.455 397 G N 1.456 110.271 108.800 0.026 0.000 4.754 397 G HA2 -0.289 3.671 3.960 0.000 0.000 0.222 397 G HA3 -0.289 3.671 3.960 0.000 0.000 0.222 397 G C 0.496 175.415 174.900 0.032 0.000 1.377 397 G CA 0.394 45.508 45.100 0.025 0.000 0.942 397 G HN 0.936 nan 8.290 nan 0.000 0.671 398 L N 3.512 124.756 121.223 0.034 0.000 2.667 398 L HA 0.307 4.647 4.340 0.000 0.000 0.278 398 L C -1.782 175.122 176.870 0.057 0.000 1.217 398 L CA -0.728 54.136 54.840 0.040 0.000 0.935 398 L CB 0.128 42.211 42.059 0.040 0.000 1.193 398 L HN 0.193 nan 8.230 nan 0.000 0.493 399 P HA 0.508 nan 4.420 nan 0.000 0.281 399 P C -0.057 177.289 177.300 0.078 0.000 1.252 399 P CA -0.164 62.973 63.100 0.062 0.000 0.778 399 P CB 1.599 33.327 31.700 0.045 0.000 0.895 400 G N 0.701 109.563 108.800 0.104 0.000 2.316 400 G HA2 0.268 4.228 3.960 0.000 0.000 0.468 400 G HA3 0.268 4.228 3.960 0.000 0.000 0.468 400 G C -1.180 173.838 174.900 0.198 0.000 1.523 400 G CA -0.658 44.520 45.100 0.130 0.000 0.972 400 G HN 0.410 nan 8.290 nan 0.000 0.667 401 S N -0.682 115.143 115.700 0.207 0.000 2.638 401 S HA 0.982 5.452 4.470 0.000 0.000 0.302 401 S C -0.739 174.047 174.600 0.311 0.000 1.096 401 S CA -0.298 58.035 58.200 0.222 0.000 0.953 401 S CB 1.381 64.680 63.200 0.165 0.000 1.107 401 S HN 1.537 nan 8.310 nan 0.000 0.503 402 F N -0.950 119.074 119.950 0.123 0.000 2.668 402 F HA 0.680 5.207 4.527 0.000 0.000 0.309 402 F C -1.248 174.630 175.800 0.129 0.000 1.117 402 F CA -1.344 56.710 58.000 0.091 0.000 0.951 402 F CB 0.339 39.371 39.000 0.054 0.000 1.323 402 F HN 0.352 nan 8.300 nan 0.000 0.451 403 I N 2.022 122.752 120.570 0.266 0.000 2.634 403 I HA 0.240 4.410 4.170 0.000 0.000 0.284 403 I C 0.766 177.028 176.117 0.242 0.000 1.124 403 I CA 0.076 61.503 61.300 0.212 0.000 1.417 403 I CB 1.460 39.493 38.000 0.055 0.000 1.396 403 I HN 0.819 nan 8.210 nan 0.000 0.571 404 K N 2.675 123.199 120.400 0.207 0.000 2.412 404 K HA 0.141 4.461 4.320 0.000 0.000 0.201 404 K C 0.289 176.976 176.600 0.145 0.000 1.275 404 K CA 0.424 56.805 56.287 0.156 0.000 0.910 404 K CB 0.899 33.430 32.500 0.053 0.000 1.346 404 K HN 0.627 nan 8.250 nan 0.000 0.490 405 E N 0.822 121.117 120.200 0.158 0.000 3.666 405 E HA 0.324 4.674 4.350 0.000 0.000 0.230 405 E C -1.034 175.656 176.600 0.149 0.000 1.235 405 E CA -0.304 56.170 56.400 0.123 0.000 1.096 405 E CB 0.991 30.741 29.700 0.084 0.000 1.287 405 E HN 0.368 nan 8.360 nan 0.000 0.406 406 V N 1.780 121.784 119.914 0.149 0.000 2.434 406 V HA 0.003 4.123 4.120 0.000 0.000 0.281 406 V C 0.936 177.094 176.094 0.107 0.000 1.005 406 V CA 0.330 62.717 62.300 0.146 0.000 1.089 406 V CB 0.725 32.601 31.823 0.089 0.000 0.978 406 V HN 0.524 nan 8.190 nan 0.000 0.474 407 Q N 4.458 124.329 119.800 0.118 0.000 2.286 407 Q HA 0.348 4.688 4.340 0.000 0.000 0.267 407 Q C 0.515 176.555 176.000 0.067 0.000 1.028 407 Q CA -0.194 55.658 55.803 0.082 0.000 0.901 407 Q CB 0.586 29.371 28.738 0.079 0.000 1.183 407 Q HN 1.027 nan 8.270 nan 0.000 0.392 408 K N 2.020 122.450 120.400 0.050 0.000 2.491 408 K HA 0.381 4.701 4.320 0.000 0.000 0.279 408 K C 1.410 178.033 176.600 0.037 0.000 1.026 408 K CA 0.465 56.776 56.287 0.039 0.000 1.070 408 K CB -0.848 31.671 32.500 0.031 0.000 0.887 408 K HN 2.104 nan 8.250 nan 0.000 0.481 409 G N 1.204 110.025 108.800 0.036 0.000 2.179 409 G HA2 -0.110 3.850 3.960 0.000 0.000 0.260 409 G HA3 -0.110 3.850 3.960 0.000 0.000 0.260 409 G C 0.881 175.806 174.900 0.042 0.000 0.977 409 G CA 0.884 46.004 45.100 0.033 0.000 0.641 409 G HN 1.759 nan 8.290 nan 0.000 0.533 410 G N 0.016 108.850 108.800 0.057 0.000 2.616 410 G HA2 0.565 4.525 3.960 0.000 0.000 0.268 410 G HA3 0.565 4.525 3.960 0.000 0.000 0.268 410 G C -0.502 174.451 174.900 0.088 0.000 1.213 410 G CA -0.196 44.950 45.100 0.076 0.000 0.926 410 G HN 0.108 nan 8.290 nan 0.000 0.523 411 P HA -0.134 nan 4.420 nan 0.000 0.214 411 P C 2.213 179.579 177.300 0.109 0.000 1.163 411 P CA 2.330 65.507 63.100 0.128 0.000 0.883 411 P CB 0.073 31.896 31.700 0.205 0.000 0.788 412 A N -0.062 122.846 122.820 0.147 0.000 1.892 412 A HA -0.292 4.028 4.320 0.000 0.000 0.218 412 A C 2.257 179.845 177.584 0.006 0.000 1.188 412 A CA 2.452 54.512 52.037 0.038 0.000 0.631 412 A CB -1.771 17.254 19.000 0.041 0.000 0.822 412 A HN 0.190 nan 8.150 nan 0.000 0.447 413 D N -0.090 120.337 120.400 0.046 0.000 2.104 413 D HA -0.137 4.503 4.640 0.000 0.000 0.194 413 D C 1.803 178.113 176.300 0.017 0.000 0.994 413 D CA 1.525 55.542 54.000 0.029 0.000 0.830 413 D CB -0.291 40.534 40.800 0.043 0.000 0.959 413 D HN 0.435 nan 8.370 nan 0.000 0.452 414 L N -0.104 121.134 121.223 0.026 0.000 2.141 414 L HA 0.014 4.354 4.340 0.000 0.000 0.209 414 L C 2.400 179.274 176.870 0.008 0.000 1.094 414 L CA 0.981 55.833 54.840 0.019 0.000 0.763 414 L CB -0.434 41.641 42.059 0.027 0.000 0.908 414 L HN 0.055 nan 8.230 nan 0.000 0.437 415 A N -0.463 122.359 122.820 0.003 0.000 2.235 415 A HA 0.257 4.577 4.320 0.000 0.000 0.208 415 A C 1.780 179.346 177.584 -0.030 0.000 1.172 415 A CA 0.894 52.923 52.037 -0.014 0.000 0.786 415 A CB -0.449 18.538 19.000 -0.022 0.000 0.804 415 A HN 0.553 nan 8.150 nan 0.000 0.479 416 G N -1.645 107.139 108.800 -0.027 0.000 2.195 416 G HA2 -0.189 3.771 3.960 0.000 0.000 0.224 416 G HA3 -0.189 3.771 3.960 0.000 0.000 0.224 416 G C 0.175 175.048 174.900 -0.044 0.000 0.990 416 G CA 0.044 45.126 45.100 -0.030 0.000 0.639 416 G HN 0.395 nan 8.290 nan 0.000 0.514 417 L N 0.607 121.787 121.223 -0.072 0.000 2.467 417 L HA 0.571 4.911 4.340 0.000 0.000 0.270 417 L C 0.719 177.552 176.870 -0.062 0.000 1.205 417 L CA 0.337 55.116 54.840 -0.102 0.000 0.828 417 L CB 0.486 42.420 42.059 -0.208 0.000 1.101 417 L HN 0.291 nan 8.230 nan 0.000 0.479 418 E N 0.108 120.277 120.200 -0.050 0.000 2.383 418 E HA 0.224 4.574 4.350 0.000 0.000 0.275 418 E C -1.590 175.021 176.600 0.019 0.000 0.918 418 E CA -1.049 55.346 56.400 -0.009 0.000 0.764 418 E CB 1.702 31.399 29.700 -0.004 0.000 1.252 418 E HN 0.431 nan 8.360 nan 0.000 0.449 419 D N 1.879 122.309 120.400 0.050 0.000 2.571 419 D HA 0.141 4.781 4.640 0.000 0.000 0.231 419 D C 1.046 177.407 176.300 0.102 0.000 1.133 419 D CA 2.076 56.135 54.000 0.099 0.000 0.862 419 D CB 0.328 41.185 40.800 0.095 0.000 1.179 419 D HN 0.800 nan 8.370 nan 0.000 0.474 420 E N 0.394 120.716 120.200 0.203 0.000 3.801 420 E HA -0.230 4.120 4.350 0.000 0.000 0.319 420 E C 0.011 176.657 176.600 0.077 0.000 0.784 420 E CA 1.182 57.659 56.400 0.130 0.000 1.183 420 E CB -2.342 27.328 29.700 -0.050 0.000 1.601 420 E HN 0.562 nan 8.360 nan 0.000 0.441 421 D N -0.308 120.148 120.400 0.094 0.000 2.455 421 D HA 0.402 5.042 4.640 0.000 0.000 0.241 421 D C 0.393 176.763 176.300 0.118 0.000 1.138 421 D CA 0.325 54.357 54.000 0.053 0.000 0.877 421 D CB 1.497 42.294 40.800 -0.005 0.000 1.187 421 D HN 0.478 nan 8.370 nan 0.000 0.451 422 V N 4.193 124.154 119.914 0.079 0.000 2.407 422 V HA 0.234 4.355 4.120 0.000 0.000 0.278 422 V C 0.744 176.879 176.094 0.068 0.000 1.037 422 V CA -0.740 61.627 62.300 0.113 0.000 0.900 422 V CB 1.147 33.015 31.823 0.074 0.000 0.983 422 V HN 0.354 nan 8.190 nan 0.000 0.459 423 I N 5.695 126.316 120.570 0.085 0.000 2.471 423 I HA 0.205 4.375 4.170 0.000 0.000 0.286 423 I C 0.732 176.872 176.117 0.039 0.000 1.079 423 I CA 0.332 61.658 61.300 0.043 0.000 1.398 423 I CB 0.954 38.984 38.000 0.051 0.000 1.403 423 I HN 0.627 nan 8.210 nan 0.000 0.530 424 I N 4.230 124.810 120.570 0.016 0.000 3.565 424 I HA 0.153 4.323 4.170 0.000 0.000 0.287 424 I C 0.449 176.570 176.117 0.007 0.000 1.193 424 I CA 0.403 61.711 61.300 0.014 0.000 1.402 424 I CB 0.389 38.392 38.000 0.007 0.000 1.284 424 I HN 0.549 nan 8.210 nan 0.000 0.454 425 E N 0.776 120.974 120.200 -0.003 0.000 2.272 425 E HA 0.505 4.855 4.350 0.000 0.000 0.269 425 E C -1.393 175.198 176.600 -0.015 0.000 0.877 425 E CA -0.526 55.870 56.400 -0.007 0.000 0.755 425 E CB 3.449 33.144 29.700 -0.010 0.000 1.192 425 E HN -0.205 nan 8.360 nan 0.000 0.422 426 V N 3.601 123.507 119.914 -0.013 0.000 2.378 426 V HA 0.189 4.309 4.120 0.000 0.000 0.288 426 V C -0.003 176.079 176.094 -0.019 0.000 1.016 426 V CA -0.949 61.339 62.300 -0.020 0.000 0.840 426 V CB 1.093 32.907 31.823 -0.016 0.000 0.994 426 V HN 0.756 nan 8.190 nan 0.000 0.431 427 N N 4.247 122.932 118.700 -0.024 0.000 2.714 427 N HA -0.225 4.515 4.740 0.000 0.000 0.252 427 N C 1.253 176.756 175.510 -0.012 0.000 1.014 427 N CA 1.457 54.496 53.050 -0.017 0.000 0.735 427 N CB -1.017 37.464 38.487 -0.011 0.000 0.924 427 N HN 1.510 nan 8.380 nan 0.000 0.540 428 G N -2.835 105.957 108.800 -0.013 0.000 2.212 428 G HA2 -0.348 3.612 3.960 0.000 0.000 0.266 428 G HA3 -0.348 3.612 3.960 0.000 0.000 0.266 428 G C 0.076 174.972 174.900 -0.006 0.000 0.978 428 G CA 0.424 45.519 45.100 -0.009 0.000 0.632 428 G HN 0.521 nan 8.290 nan 0.000 0.537 429 V N 2.065 121.975 119.914 -0.006 0.000 2.406 429 V HA 0.360 4.480 4.120 0.000 0.000 0.272 429 V C 0.790 176.883 176.094 -0.002 0.000 1.043 429 V CA -1.061 61.237 62.300 -0.003 0.000 0.915 429 V CB 1.530 33.351 31.823 -0.003 0.000 0.988 429 V HN 0.442 nan 8.190 nan 0.000 0.466 430 N N 4.041 122.741 118.700 0.001 0.000 2.447 430 N HA 0.015 4.755 4.740 0.000 0.000 0.263 430 N C 0.402 175.917 175.510 0.007 0.000 1.226 430 N CA 0.247 53.300 53.050 0.004 0.000 0.906 430 N CB 1.683 40.173 38.487 0.005 0.000 1.060 430 N HN 0.644 nan 8.380 nan 0.000 0.468 431 V N 2.595 122.516 119.914 0.012 0.000 3.070 431 V HA 0.176 4.296 4.120 0.000 0.000 0.345 431 V C 1.729 177.839 176.094 0.027 0.000 1.403 431 V CA -0.186 62.123 62.300 0.015 0.000 1.155 431 V CB -0.289 31.541 31.823 0.012 0.000 1.140 431 V HN 0.507 nan 8.190 nan 0.000 0.505 432 L N 1.379 122.619 121.223 0.028 0.000 2.093 432 L HA -0.017 4.323 4.340 0.000 0.000 0.208 432 L C 1.997 178.889 176.870 0.036 0.000 1.085 432 L CA 1.964 56.826 54.840 0.036 0.000 0.755 432 L CB -0.337 41.740 42.059 0.030 0.000 0.904 432 L HN 0.579 nan 8.230 nan 0.000 0.435 433 D N -0.554 119.862 120.400 0.027 0.000 2.352 433 D HA -0.030 4.610 4.640 0.000 0.000 0.236 433 D C 0.365 176.681 176.300 0.026 0.000 1.148 433 D CA 0.019 54.035 54.000 0.026 0.000 0.844 433 D CB -0.090 40.722 40.800 0.019 0.000 0.933 433 D HN 0.348 nan 8.370 nan 0.000 0.507 434 E N 0.837 121.056 120.200 0.031 0.000 2.212 434 E HA 0.394 4.744 4.350 0.000 0.000 0.268 434 E C -2.629 173.997 176.600 0.043 0.000 0.902 434 E CA -2.567 53.849 56.400 0.027 0.000 0.779 434 E CB 1.779 31.487 29.700 0.015 0.000 1.172 434 E HN -0.168 nan 8.360 nan 0.000 0.409 435 P HA -0.061 nan 4.420 nan 0.000 0.268 435 P C -0.183 177.169 177.300 0.087 0.000 1.208 435 P CA 0.206 63.350 63.100 0.073 0.000 0.777 435 P CB 0.260 31.994 31.700 0.056 0.000 0.875 436 Y N 2.214 122.516 120.300 0.004 0.000 2.193 436 Y HA -0.323 4.227 4.550 0.000 0.000 0.285 436 Y C 1.760 177.653 175.900 -0.011 0.000 1.166 436 Y CA 1.942 60.038 58.100 -0.007 0.000 1.181 436 Y CB -0.214 38.235 38.460 -0.019 0.000 0.976 436 Y HN 0.350 nan 8.280 nan 0.000 0.520 437 E N -0.014 120.136 120.200 -0.084 0.000 2.106 437 E HA -0.148 4.203 4.350 0.000 0.000 0.192 437 E C 2.304 178.806 176.600 -0.164 0.000 0.984 437 E CA 1.651 57.948 56.400 -0.172 0.000 0.806 437 E CB -0.187 29.510 29.700 -0.006 0.000 0.750 437 E HN 0.171 nan 8.360 nan 0.000 0.458 438 K N -0.231 120.114 120.400 -0.090 0.000 2.097 438 K HA -0.044 4.277 4.320 0.000 0.000 0.205 438 K C 2.219 178.764 176.600 -0.091 0.000 1.050 438 K CA 0.944 57.190 56.287 -0.067 0.000 0.938 438 K CB -0.717 31.766 32.500 -0.029 0.000 0.718 438 K HN 0.081 nan 8.250 nan 0.000 0.442 439 V N 0.543 120.386 119.914 -0.117 0.000 2.307 439 V HA -0.200 3.921 4.120 0.000 0.000 0.245 439 V C 2.300 178.302 176.094 -0.153 0.000 1.045 439 V CA 1.779 64.015 62.300 -0.107 0.000 1.024 439 V CB -0.632 31.144 31.823 -0.079 0.000 0.651 439 V HN 0.203 nan 8.190 nan 0.000 0.449 440 V N 0.855 120.591 119.914 -0.297 0.000 2.287 440 V HA -0.347 3.773 4.120 0.000 0.000 0.248 440 V C 2.338 178.342 176.094 -0.151 0.000 1.053 440 V CA 2.584 64.715 62.300 -0.281 0.000 1.027 440 V CB -0.772 30.783 31.823 -0.446 0.000 0.646 440 V HN 0.695 nan 8.190 nan 0.000 0.447 441 D N -0.201 120.121 120.400 -0.130 0.000 2.104 441 D HA -0.209 4.431 4.640 0.000 0.000 0.194 441 D C 2.356 178.631 176.300 -0.042 0.000 0.994 441 D CA 1.523 55.480 54.000 -0.073 0.000 0.830 441 D CB -0.118 40.645 40.800 -0.060 0.000 0.959 441 D HN 0.304 nan 8.370 nan 0.000 0.452 442 R N -0.266 120.209 120.500 -0.042 0.000 2.103 442 R HA -0.112 4.228 4.340 0.000 0.000 0.242 442 R C 2.526 178.824 176.300 -0.003 0.000 1.142 442 R CA 1.389 57.477 56.100 -0.020 0.000 0.960 442 R CB -0.365 29.922 30.300 -0.022 0.000 0.858 442 R HN 0.373 nan 8.270 nan 0.000 0.439 443 I N 0.604 121.171 120.570 -0.005 0.000 2.286 443 I HA -0.238 3.932 4.170 0.000 0.000 0.245 443 I C 1.808 177.987 176.117 0.104 0.000 1.104 443 I CA 1.300 62.617 61.300 0.029 0.000 1.397 443 I CB -0.135 37.882 38.000 0.029 0.000 1.072 443 I HN 0.196 nan 8.210 nan 0.000 0.417 444 Q N 0.243 120.076 119.800 0.054 0.000 2.444 444 Q HA 0.073 4.413 4.340 0.000 0.000 0.206 444 Q C 1.959 177.981 176.000 0.037 0.000 0.948 444 Q CA 0.853 56.688 55.803 0.054 0.000 0.946 444 Q CB 0.122 28.856 28.738 -0.008 0.000 1.027 444 Q HN 0.598 nan 8.270 nan 0.000 0.513 445 S N 0.822 116.543 115.700 0.035 0.000 2.497 445 S HA 0.065 4.536 4.470 0.000 0.000 0.218 445 S C 1.121 175.744 174.600 0.038 0.000 1.023 445 S CA -0.179 58.035 58.200 0.023 0.000 0.913 445 S CB 0.419 63.623 63.200 0.007 0.000 0.800 445 S HN 0.227 nan 8.310 nan 0.000 0.505 446 S N 1.106 116.842 115.700 0.061 0.000 2.523 446 S HA 0.600 5.070 4.470 0.000 0.000 0.275 446 S C 1.138 175.808 174.600 0.116 0.000 1.281 446 S CA -0.260 57.983 58.200 0.072 0.000 1.050 446 S CB 1.251 64.488 63.200 0.062 0.000 0.937 446 S HN 0.407 nan 8.310 nan 0.000 0.492 447 G N 2.008 110.859 108.800 0.084 0.000 2.561 447 G HA2 -0.098 3.862 3.960 0.000 0.000 0.208 447 G HA3 -0.098 3.862 3.960 0.000 0.000 0.208 447 G C 1.212 176.167 174.900 0.091 0.000 1.510 447 G CA 0.393 45.533 45.100 0.067 0.000 0.941 447 G HN 0.760 nan 8.290 nan 0.000 0.478 448 K N 0.572 121.015 120.400 0.072 0.000 2.217 448 K HA 0.077 4.397 4.320 0.000 0.000 0.202 448 K C 0.675 177.376 176.600 0.168 0.000 1.051 448 K CA 0.952 57.281 56.287 0.070 0.000 0.952 448 K CB -0.594 31.932 32.500 0.044 0.000 0.736 448 K HN 0.492 nan 8.250 nan 0.000 0.453 449 N N -0.849 117.960 118.700 0.181 0.000 2.265 449 N HA 0.465 5.205 4.740 0.000 0.000 0.300 449 N C -1.833 173.756 175.510 0.132 0.000 1.148 449 N CA -0.415 52.747 53.050 0.187 0.000 0.772 449 N CB 2.139 40.682 38.487 0.093 0.000 1.434 449 N HN 0.080 nan 8.380 nan 0.000 0.481 450 V N 0.352 120.262 119.914 -0.007 0.000 2.888 450 V HA 0.504 4.624 4.120 0.000 0.000 0.309 450 V C -1.075 174.947 176.094 -0.119 0.000 1.114 450 V CA -0.246 61.982 62.300 -0.120 0.000 0.940 450 V CB 2.256 33.885 31.823 -0.323 0.000 1.021 450 V HN 0.719 nan 8.190 nan 0.000 0.426 451 T N 7.665 122.171 114.554 -0.079 0.000 2.779 451 T HA 0.665 5.015 4.350 0.000 0.000 0.280 451 T C -0.663 173.994 174.700 -0.072 0.000 0.987 451 T CA -0.195 61.865 62.100 -0.066 0.000 0.966 451 T CB 0.846 69.692 68.868 -0.036 0.000 0.933 451 T HN 0.527 nan 8.240 nan 0.000 0.442 452 L N 3.622 124.795 121.223 -0.084 0.000 2.362 452 L HA 0.611 4.951 4.340 0.000 0.000 0.275 452 L C -0.842 175.990 176.870 -0.063 0.000 0.998 452 L CA -1.187 53.604 54.840 -0.081 0.000 0.820 452 L CB 1.846 43.831 42.059 -0.123 0.000 1.270 452 L HN 0.384 nan 8.230 nan 0.000 0.415 453 L N 5.340 126.536 121.223 -0.045 0.000 2.265 453 L HA 0.660 5.001 4.340 0.000 0.000 0.289 453 L C -0.275 176.575 176.870 -0.033 0.000 1.033 453 L CA -0.203 54.616 54.840 -0.036 0.000 0.814 453 L CB 1.397 43.442 42.059 -0.023 0.000 1.203 453 L HN 0.421 nan 8.230 nan 0.000 0.423 454 V N 2.464 122.355 119.914 -0.039 0.000 3.158 454 V HA 0.724 4.844 4.120 0.000 0.000 0.315 454 V C -0.804 175.278 176.094 -0.021 0.000 1.148 454 V CA -0.910 61.372 62.300 -0.030 0.000 1.042 454 V CB 1.623 33.416 31.823 -0.051 0.000 1.101 454 V HN 0.946 nan 8.190 nan 0.000 0.448 455 C N 1.632 120.926 119.300 -0.010 0.000 2.396 455 C HA 0.969 5.429 4.460 0.000 0.000 0.321 455 C C 0.512 175.496 174.990 -0.011 0.000 1.233 455 C CA 0.658 59.670 59.018 -0.010 0.000 1.440 455 C CB 0.103 27.840 27.740 -0.006 0.000 2.110 455 C HN 1.548 nan 8.230 nan 0.000 0.473 456 G N 0.000 108.790 108.800 -0.016 0.000 5.446 456 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 456 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 456 G CA 0.000 45.089 45.100 -0.018 0.000 0.502 456 G HN 0.000 nan 8.290 nan 0.000 0.925