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 2a07_1_I DATA FIRST_RESID 503 DATA SEQUENCE VRPPFTYATL IRQAIMESSD RQLTLNEIYS WFTRTFAYFR RNAATWKNAV DATA SEQUENCE RHNLSLHKCF VRVENVKGAV WTVDEVEYQK R 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 503 V HA 0.000 nan 4.120 nan 0.000 0.244 503 V C 0.000 176.076 176.094 -0.030 0.000 1.182 503 V CA 0.000 62.286 62.300 -0.023 0.000 1.235 503 V CB 0.000 31.807 31.823 -0.026 0.000 1.184 504 R N 4.075 124.553 120.500 -0.037 0.000 2.583 504 R HA 0.270 4.611 4.340 0.000 0.000 0.274 504 R C -2.432 173.831 176.300 -0.063 0.000 0.998 504 R CA -0.209 55.863 56.100 -0.046 0.000 1.081 504 R CB 0.268 30.535 30.300 -0.055 0.000 0.940 504 R HN 0.500 nan 8.270 nan 0.000 0.413 505 P HA 0.112 nan 4.420 nan 0.000 0.271 505 P C -2.109 175.113 177.300 -0.130 0.000 1.218 505 P CA -0.997 62.062 63.100 -0.067 0.000 0.780 505 P CB 0.582 32.259 31.700 -0.039 0.000 0.901 506 P HA -0.071 nan 4.420 nan 0.000 0.216 506 P C -0.408 176.463 177.300 -0.715 0.000 1.150 506 P CA 1.467 64.346 63.100 -0.368 0.000 0.837 506 P CB 0.083 31.676 31.700 -0.179 0.000 0.786 507 F N -2.305 117.561 119.950 -0.140 0.000 2.626 507 F HA 0.495 5.022 4.527 0.000 0.000 0.311 507 F C 0.284 175.999 175.800 -0.141 0.000 1.088 507 F CA -0.667 57.249 58.000 -0.140 0.000 0.949 507 F CB 1.671 40.543 39.000 -0.214 0.000 1.322 507 F HN -0.382 nan 8.300 nan 0.000 0.461 508 T N -2.989 111.617 114.554 0.086 0.000 2.841 508 T HA 0.387 4.737 4.350 0.000 0.000 0.296 508 T C 0.125 174.861 174.700 0.060 0.000 1.166 508 T CA -0.565 61.539 62.100 0.007 0.000 1.007 508 T CB 0.978 69.879 68.868 0.056 0.000 1.253 508 T HN 0.492 nan 8.240 nan 0.000 0.511 509 Y N 0.665 121.104 120.300 0.233 0.000 2.224 509 Y HA 0.040 4.590 4.550 0.000 0.000 0.289 509 Y C 3.029 179.087 175.900 0.263 0.000 1.146 509 Y CA 1.536 59.825 58.100 0.316 0.000 1.182 509 Y CB -0.662 37.931 38.460 0.222 0.000 0.983 509 Y HN 0.863 nan 8.280 nan 0.000 0.524 510 A N 0.103 123.101 122.820 0.297 0.000 1.877 510 A HA -0.237 4.083 4.320 0.000 0.000 0.216 510 A C 2.365 180.037 177.584 0.147 0.000 1.186 510 A CA 2.424 54.574 52.037 0.188 0.000 0.620 510 A CB -1.417 17.658 19.000 0.126 0.000 0.822 510 A HN 0.509 nan 8.150 nan 0.000 0.443 511 T N -1.597 113.035 114.554 0.129 0.000 2.867 511 T HA -0.044 4.306 4.350 0.000 0.000 0.268 511 T C 1.813 176.586 174.700 0.123 0.000 1.057 511 T CA 1.456 63.613 62.100 0.095 0.000 1.136 511 T CB -0.516 68.387 68.868 0.059 0.000 0.874 511 T HN 0.280 nan 8.240 nan 0.000 0.466 512 L N -0.051 121.290 121.223 0.197 0.000 2.072 512 L HA 0.143 4.483 4.340 0.000 0.000 0.205 512 L C 2.765 179.617 176.870 -0.030 0.000 1.079 512 L CA 1.037 55.963 54.840 0.143 0.000 0.752 512 L CB -0.466 41.717 42.059 0.206 0.000 0.906 512 L HN 0.235 nan 8.230 nan 0.000 0.436 513 I N -0.398 120.305 120.570 0.222 0.000 2.226 513 I HA -0.301 3.869 4.170 0.000 0.000 0.245 513 I C 2.838 178.917 176.117 -0.064 0.000 1.100 513 I CA 1.180 62.574 61.300 0.156 0.000 1.374 513 I CB -0.313 37.807 38.000 0.201 0.000 1.057 513 I HN 0.239 nan 8.210 nan 0.000 0.413 514 R N 0.872 121.356 120.500 -0.027 0.000 2.081 514 R HA -0.246 4.094 4.340 0.000 0.000 0.235 514 R C 2.337 178.561 176.300 -0.126 0.000 1.131 514 R CA 1.774 57.841 56.100 -0.056 0.000 0.960 514 R CB -0.266 30.026 30.300 -0.013 0.000 0.856 514 R HN 0.394 nan 8.270 nan 0.000 0.436 515 Q N -0.159 119.544 119.800 -0.161 0.000 2.050 515 Q HA -0.182 4.158 4.340 0.000 0.000 0.202 515 Q C 2.012 177.768 176.000 -0.406 0.000 0.980 515 Q CA 1.866 57.559 55.803 -0.184 0.000 0.840 515 Q CB -0.193 28.508 28.738 -0.061 0.000 0.898 515 Q HN 0.491 nan 8.270 nan 0.000 0.424 516 A N 0.911 123.177 122.820 -0.923 0.000 1.892 516 A HA -0.221 4.099 4.320 0.000 0.000 0.218 516 A C 1.990 179.279 177.584 -0.491 0.000 1.188 516 A CA 1.696 52.977 52.037 -1.259 0.000 0.631 516 A CB -0.811 17.302 19.000 -1.477 0.000 0.822 516 A HN 0.501 nan 8.150 nan 0.000 0.447 517 I N -0.901 119.486 120.570 -0.305 0.000 2.202 517 I HA -0.244 3.926 4.170 0.000 0.000 0.242 517 I C 2.560 178.615 176.117 -0.105 0.000 1.091 517 I CA 1.140 62.349 61.300 -0.152 0.000 1.368 517 I CB -0.399 37.542 38.000 -0.099 0.000 1.058 517 I HN 0.278 nan 8.210 nan 0.000 0.410 518 M N 0.242 119.781 119.600 -0.101 0.000 2.159 518 M HA -0.160 4.321 4.480 0.000 0.000 0.263 518 M C 1.897 178.176 176.300 -0.035 0.000 1.063 518 M CA 1.643 56.910 55.300 -0.054 0.000 1.110 518 M CB -1.076 31.499 32.600 -0.041 0.000 1.374 518 M HN 0.282 nan 8.290 nan 0.000 0.411 519 E N 0.522 120.696 120.200 -0.042 0.000 2.481 519 E HA -0.003 4.347 4.350 0.000 0.000 0.195 519 E C 0.797 177.407 176.600 0.017 0.000 1.047 519 E CA 0.043 56.449 56.400 0.009 0.000 0.867 519 E CB 0.085 29.823 29.700 0.062 0.000 0.858 519 E HN 0.450 nan 8.360 nan 0.000 0.513 520 S N -0.270 115.423 115.700 -0.012 0.000 2.614 520 S HA 0.159 4.630 4.470 0.000 0.000 0.265 520 S C 1.247 175.852 174.600 0.009 0.000 1.303 520 S CA -0.565 57.639 58.200 0.006 0.000 1.000 520 S CB 1.827 65.019 63.200 -0.012 0.000 0.935 520 S HN -0.090 nan 8.310 nan 0.000 0.551 521 S N 1.115 116.825 115.700 0.016 0.000 2.363 521 S HA -0.108 4.362 4.470 0.000 0.000 0.218 521 S C 0.991 175.595 174.600 0.005 0.000 1.035 521 S CA 1.439 59.647 58.200 0.013 0.000 1.043 521 S CB -0.618 62.592 63.200 0.016 0.000 0.986 521 S HN 0.845 nan 8.310 nan 0.000 0.423 522 D N 0.508 120.910 120.400 0.003 0.000 2.319 522 D HA 0.132 4.773 4.640 0.000 0.000 0.230 522 D C 0.052 176.347 176.300 -0.007 0.000 1.094 522 D CA 0.050 54.049 54.000 -0.002 0.000 0.856 522 D CB 0.092 40.891 40.800 -0.001 0.000 0.915 522 D HN 0.113 nan 8.370 nan 0.000 0.517 523 R N 0.397 120.891 120.500 -0.011 0.000 3.641 523 R HA -0.187 4.153 4.340 0.000 0.000 0.286 523 R C -0.390 175.896 176.300 -0.023 0.000 1.153 523 R CA 0.715 56.803 56.100 -0.019 0.000 0.775 523 R CB -2.273 28.018 30.300 -0.015 0.000 1.215 523 R HN 0.472 nan 8.270 nan 0.000 0.474 524 Q N -0.290 119.497 119.800 -0.021 0.000 2.418 524 Q HA 0.779 5.120 4.340 0.000 0.000 0.282 524 Q C -0.672 175.314 176.000 -0.022 0.000 1.044 524 Q CA -0.912 54.877 55.803 -0.023 0.000 0.813 524 Q CB 2.668 31.395 28.738 -0.017 0.000 1.428 524 Q HN 0.085 nan 8.270 nan 0.000 0.402 525 L N 0.753 121.960 121.223 -0.027 0.000 2.506 525 L HA 0.525 4.866 4.340 0.000 0.000 0.257 525 L C -0.128 176.721 176.870 -0.036 0.000 0.964 525 L CA -0.961 53.866 54.840 -0.022 0.000 0.836 525 L CB 2.539 44.586 42.059 -0.020 0.000 1.384 525 L HN 0.827 nan 8.230 nan 0.000 0.410 526 T N -1.514 113.019 114.554 -0.036 0.000 2.816 526 T HA 0.236 4.586 4.350 0.000 0.000 0.282 526 T C 0.894 175.524 174.700 -0.116 0.000 0.993 526 T CA -0.574 61.487 62.100 -0.065 0.000 0.994 526 T CB 1.335 70.173 68.868 -0.051 0.000 1.025 526 T HN 0.476 nan 8.240 nan 0.000 0.529 527 L N 1.338 122.446 121.223 -0.192 0.000 2.012 527 L HA -0.081 4.259 4.340 0.000 0.000 0.210 527 L C 2.305 178.865 176.870 -0.516 0.000 1.073 527 L CA 1.837 56.444 54.840 -0.387 0.000 0.748 527 L CB -1.234 40.556 42.059 -0.447 0.000 0.891 527 L HN 0.680 nan 8.230 nan 0.000 0.431 528 N N -0.060 118.452 118.700 -0.313 0.000 2.205 528 N HA -0.210 4.530 4.740 0.000 0.000 0.186 528 N C 1.688 177.207 175.510 0.016 0.000 1.015 528 N CA 1.709 54.679 53.050 -0.134 0.000 0.862 528 N CB -0.196 38.278 38.487 -0.022 0.000 0.986 528 N HN 0.603 nan 8.380 nan 0.000 0.429 529 E N 0.502 120.708 120.200 0.009 0.000 2.107 529 E HA -0.002 4.348 4.350 0.000 0.000 0.191 529 E C 2.013 178.724 176.600 0.184 0.000 0.982 529 E CA 0.416 56.873 56.400 0.096 0.000 0.809 529 E CB 0.014 29.751 29.700 0.062 0.000 0.756 529 E HN 0.359 nan 8.360 nan 0.000 0.459 530 I N 0.409 121.050 120.570 0.119 0.000 2.315 530 I HA -0.269 3.901 4.170 0.000 0.000 0.248 530 I C 2.054 178.483 176.117 0.520 0.000 1.117 530 I CA 1.213 62.671 61.300 0.263 0.000 1.404 530 I CB -0.290 37.770 38.000 0.099 0.000 1.071 530 I HN 0.182 nan 8.210 nan 0.000 0.419 531 Y N 0.508 120.939 120.300 0.218 0.000 2.181 531 Y HA -0.249 4.301 4.550 0.000 0.000 0.288 531 Y C 2.969 179.035 175.900 0.276 0.000 1.146 531 Y CA 0.710 58.930 58.100 0.200 0.000 1.164 531 Y CB -0.145 38.366 38.460 0.085 0.000 0.982 531 Y HN 0.146 nan 8.280 nan 0.000 0.515 532 S N -0.440 115.503 115.700 0.406 0.000 2.368 532 S HA -0.251 4.219 4.470 0.000 0.000 0.225 532 S C 1.440 176.238 174.600 0.329 0.000 1.030 532 S CA 1.451 59.829 58.200 0.296 0.000 0.999 532 S CB -0.684 62.648 63.200 0.221 0.000 0.844 532 S HN 0.615 nan 8.310 nan 0.000 0.459 533 W N 1.232 122.671 121.300 0.232 0.000 2.355 533 W HA -0.093 4.567 4.660 0.000 0.000 0.309 533 W C 1.655 178.300 176.519 0.211 0.000 1.206 533 W CA 1.160 58.615 57.345 0.184 0.000 1.284 533 W CB -0.514 29.051 29.460 0.176 0.000 1.145 533 W HN 0.230 nan 8.180 nan 0.000 0.502 534 F N 0.137 120.406 119.950 0.531 0.000 2.171 534 F HA -0.225 4.302 4.527 0.000 0.000 0.300 534 F C 2.524 178.492 175.800 0.279 0.000 1.090 534 F CA 2.016 60.291 58.000 0.459 0.000 1.293 534 F CB -0.899 38.387 39.000 0.477 0.000 1.013 534 F HN -0.284 nan 8.300 nan 0.000 0.486 535 T N -0.245 114.519 114.554 0.350 0.000 2.708 535 T HA -0.193 4.157 4.350 0.000 0.000 0.266 535 T C 2.043 176.820 174.700 0.129 0.000 1.037 535 T CA 1.372 63.595 62.100 0.204 0.000 1.146 535 T CB -0.242 68.714 68.868 0.146 0.000 0.865 535 T HN 0.204 nan 8.240 nan 0.000 0.435 536 R N 0.446 120.963 120.500 0.029 0.000 2.081 536 R HA -0.052 4.288 4.340 0.000 0.000 0.235 536 R C 2.771 178.980 176.300 -0.152 0.000 1.131 536 R CA 1.579 57.631 56.100 -0.079 0.000 0.960 536 R CB -0.705 29.498 30.300 -0.162 0.000 0.856 536 R HN 0.318 nan 8.270 nan 0.000 0.436 537 T N 0.812 115.181 114.554 -0.308 0.000 2.708 537 T HA -0.107 4.243 4.350 0.000 0.000 0.266 537 T C 1.480 176.166 174.700 -0.022 0.000 1.037 537 T CA 1.308 63.185 62.100 -0.371 0.000 1.146 537 T CB -0.275 68.111 68.868 -0.804 0.000 0.865 537 T HN 0.076 nan 8.240 nan 0.000 0.435 538 F N 1.587 121.544 119.950 0.011 0.000 2.216 538 F HA 0.038 4.565 4.527 0.000 0.000 0.300 538 F C 2.563 178.420 175.800 0.096 0.000 1.085 538 F CA 0.668 58.735 58.000 0.111 0.000 1.326 538 F CB -0.686 38.379 39.000 0.108 0.000 1.027 538 F HN 0.126 nan 8.300 nan 0.000 0.497 539 A N -0.926 122.009 122.820 0.191 0.000 1.902 539 A HA -0.272 4.049 4.320 0.000 0.000 0.217 539 A C 2.056 179.651 177.584 0.019 0.000 1.181 539 A CA 1.560 53.653 52.037 0.094 0.000 0.623 539 A CB -1.457 17.578 19.000 0.057 0.000 0.818 539 A HN 0.497 nan 8.150 nan 0.000 0.443 540 Y N -0.588 119.608 120.300 -0.173 0.000 2.165 540 Y HA -0.212 4.339 4.550 0.000 0.000 0.286 540 Y C 1.682 177.334 175.900 -0.414 0.000 1.155 540 Y CA 1.957 59.849 58.100 -0.348 0.000 1.164 540 Y CB -0.374 37.749 38.460 -0.562 0.000 0.978 540 Y HN 0.283 nan 8.280 nan 0.000 0.513 541 F N 0.049 119.939 119.950 -0.100 0.000 2.748 541 F HA 0.099 4.627 4.527 0.001 0.000 0.299 541 F C 1.473 177.195 175.800 -0.130 0.000 1.154 541 F CA 0.444 58.336 58.000 -0.179 0.000 1.446 541 F CB -0.186 38.667 39.000 -0.245 0.000 1.112 541 F HN -0.195 nan 8.300 nan 0.000 0.584 542 R N 1.837 122.358 120.500 0.034 0.000 4.154 542 R HA 0.185 4.525 4.340 0.000 0.000 0.186 542 R C -0.523 175.774 176.300 -0.006 0.000 1.750 542 R CA 0.133 56.260 56.100 0.045 0.000 1.431 542 R CB -0.311 30.022 30.300 0.056 0.000 1.383 542 R HN 0.185 nan 8.270 nan 0.000 0.788 543 R N 0.681 121.191 120.500 0.017 0.000 2.867 543 R HA 0.262 4.602 4.340 0.000 0.000 0.268 543 R C -0.737 175.634 176.300 0.119 0.000 1.014 543 R CA -1.093 55.019 56.100 0.020 0.000 0.946 543 R CB 1.297 31.579 30.300 -0.029 0.000 1.208 543 R HN 0.425 nan 8.270 nan 0.000 0.477 544 N N -0.141 118.597 118.700 0.063 0.000 2.476 544 N HA 0.290 5.030 4.740 0.000 0.000 0.276 544 N C 0.450 175.895 175.510 -0.109 0.000 1.204 544 N CA -0.383 52.687 53.050 0.034 0.000 0.974 544 N CB 0.825 39.287 38.487 -0.041 0.000 1.204 544 N HN 0.552 nan 8.380 nan 0.000 0.543 545 A N 0.044 122.705 122.820 -0.266 0.000 1.933 545 A HA -0.017 4.303 4.320 0.000 0.000 0.218 545 A C 2.112 179.114 177.584 -0.970 0.000 1.175 545 A CA 1.893 53.350 52.037 -0.966 0.000 0.628 545 A CB -1.564 17.146 19.000 -0.482 0.000 0.814 545 A HN 0.868 nan 8.150 nan 0.000 0.444 546 A N -1.094 121.443 122.820 -0.473 0.000 1.972 546 A HA -0.041 4.279 4.320 0.000 0.000 0.219 546 A C 2.268 179.674 177.584 -0.297 0.000 1.169 546 A CA 2.213 54.046 52.037 -0.339 0.000 0.635 546 A CB -0.943 17.938 19.000 -0.199 0.000 0.810 546 A HN 0.442 nan 8.150 nan 0.000 0.446 547 T N -0.328 114.070 114.554 -0.259 0.000 2.735 547 T HA -0.121 4.229 4.350 0.000 0.000 0.256 547 T C 1.801 176.451 174.700 -0.084 0.000 1.042 547 T CA 1.154 63.168 62.100 -0.143 0.000 1.147 547 T CB -0.454 68.364 68.868 -0.082 0.000 0.865 547 T HN 0.906 nan 8.240 nan 0.000 0.421 548 W N 2.110 123.363 121.300 -0.078 0.000 2.402 548 W HA 0.084 4.744 4.660 0.000 0.000 0.286 548 W C 1.635 178.123 176.519 -0.051 0.000 1.221 548 W CA 0.460 57.763 57.345 -0.070 0.000 1.257 548 W CB -0.623 28.805 29.460 -0.053 0.000 1.120 548 W HN 0.218 nan 8.180 nan 0.000 0.551 549 K N 1.040 121.230 120.400 -0.350 0.000 2.026 549 K HA -0.226 4.095 4.320 0.000 0.000 0.208 549 K C 2.164 178.715 176.600 -0.082 0.000 1.048 549 K CA 1.767 57.883 56.287 -0.285 0.000 0.929 549 K CB -0.580 31.557 32.500 -0.605 0.000 0.713 549 K HN 0.151 nan 8.250 nan 0.000 0.439 550 N N 0.984 119.616 118.700 -0.113 0.000 2.084 550 N HA -0.175 4.565 4.740 0.000 0.000 0.190 550 N C 1.761 177.278 175.510 0.012 0.000 1.030 550 N CA 1.483 54.502 53.050 -0.051 0.000 0.849 550 N CB -0.034 38.409 38.487 -0.073 0.000 1.012 550 N HN 0.127 nan 8.380 nan 0.000 0.423 551 A N 0.983 123.813 122.820 0.016 0.000 1.940 551 A HA -0.059 4.261 4.320 0.000 0.000 0.219 551 A C 2.560 180.207 177.584 0.105 0.000 1.176 551 A CA 1.425 53.487 52.037 0.040 0.000 0.631 551 A CB -0.757 18.263 19.000 0.034 0.000 0.814 551 A HN 0.232 nan 8.150 nan 0.000 0.446 552 V N -0.026 119.950 119.914 0.103 0.000 2.358 552 V HA -0.245 3.875 4.120 0.000 0.000 0.246 552 V C 2.646 178.705 176.094 -0.059 0.000 1.047 552 V CA 2.145 64.466 62.300 0.036 0.000 1.035 552 V CB -0.763 31.107 31.823 0.079 0.000 0.658 552 V HN 0.533 nan 8.190 nan 0.000 0.452 553 R N -0.894 119.587 120.500 -0.032 0.000 2.081 553 R HA -0.170 4.170 4.340 0.000 0.000 0.235 553 R C 2.389 178.670 176.300 -0.032 0.000 1.131 553 R CA 1.556 57.612 56.100 -0.073 0.000 0.960 553 R CB -0.707 29.579 30.300 -0.023 0.000 0.856 553 R HN 0.629 nan 8.270 nan 0.000 0.436 554 H N 1.402 120.439 119.070 -0.054 0.000 2.319 554 H HA -0.096 4.460 4.556 0.000 0.000 0.299 554 H C 1.539 176.841 175.328 -0.043 0.000 1.092 554 H CA 1.616 57.641 56.048 -0.039 0.000 1.302 554 H CB -0.016 29.732 29.762 -0.022 0.000 1.373 554 H HN 0.216 nan 8.280 nan 0.000 0.497 555 N N 0.432 119.230 118.700 0.164 0.000 2.244 555 N HA -0.098 4.643 4.740 0.000 0.000 0.183 555 N C 2.313 177.932 175.510 0.183 0.000 1.016 555 N CA 0.721 53.902 53.050 0.218 0.000 0.866 555 N CB 0.072 38.784 38.487 0.375 0.000 0.980 555 N HN 0.368 nan 8.380 nan 0.000 0.430 556 L N 0.728 121.900 121.223 -0.086 0.000 2.141 556 L HA -0.083 4.257 4.340 0.000 0.000 0.209 556 L C 2.152 179.011 176.870 -0.018 0.000 1.094 556 L CA 0.942 55.627 54.840 -0.259 0.000 0.763 556 L CB -0.230 41.223 42.059 -1.009 0.000 0.908 556 L HN 0.193 nan 8.230 nan 0.000 0.437 557 S N -1.535 114.140 115.700 -0.043 0.000 2.556 557 S HA 0.038 4.508 4.470 0.000 0.000 0.216 557 S C 1.403 175.967 174.600 -0.060 0.000 0.970 557 S CA -0.173 58.044 58.200 0.028 0.000 0.912 557 S CB 0.359 63.563 63.200 0.007 0.000 0.790 557 S HN 0.262 nan 8.310 nan 0.000 0.504 558 L N 1.303 122.425 121.223 -0.169 0.000 2.445 558 L HA 0.435 4.775 4.340 0.000 0.000 0.207 558 L C 0.053 176.781 176.870 -0.237 0.000 1.053 558 L CA 0.809 55.462 54.840 -0.312 0.000 0.841 558 L CB -0.101 41.587 42.059 -0.618 0.000 1.074 558 L HN 0.262 nan 8.230 nan 0.000 0.479 559 H N 0.924 120.045 119.070 0.085 0.000 2.620 559 H HA 0.227 4.783 4.556 0.000 0.000 0.313 559 H C 0.517 175.867 175.328 0.037 0.000 1.075 559 H CA -0.087 55.980 56.048 0.032 0.000 1.397 559 H CB 1.156 30.907 29.762 -0.019 0.000 1.446 559 H HN 0.178 nan 8.280 nan 0.000 0.493 560 K N 1.654 122.120 120.400 0.109 0.000 2.211 560 K HA -0.083 4.237 4.320 0.000 0.000 0.203 560 K C 1.889 178.523 176.600 0.057 0.000 1.050 560 K CA 1.333 57.672 56.287 0.086 0.000 0.945 560 K CB 0.021 32.551 32.500 0.051 0.000 0.732 560 K HN 0.621 nan 8.250 nan 0.000 0.451 561 C N 0.152 119.413 119.300 -0.065 0.000 2.422 561 C HA 0.018 4.479 4.460 0.000 0.000 0.286 561 C C 0.859 175.806 174.990 -0.072 0.000 1.412 561 C CA -0.545 58.403 59.018 -0.116 0.000 1.786 561 C CB -1.579 26.056 27.740 -0.176 0.000 1.835 561 C HN 0.072 nan 8.230 nan 0.000 0.533 562 F N 1.585 121.683 119.950 0.247 0.000 2.334 562 F HA 0.560 5.087 4.527 0.000 0.000 0.367 562 F C -0.058 175.971 175.800 0.381 0.000 1.115 562 F CA -0.768 57.409 58.000 0.295 0.000 1.116 562 F CB 1.021 40.171 39.000 0.251 0.000 1.230 562 F HN -0.148 nan 8.300 nan 0.000 0.484 563 V N 4.216 124.418 119.914 0.480 0.000 2.459 563 V HA 0.414 4.535 4.120 0.000 0.000 0.295 563 V C -0.150 175.990 176.094 0.077 0.000 1.029 563 V CA -1.111 61.344 62.300 0.259 0.000 0.874 563 V CB 1.794 33.693 31.823 0.127 0.000 0.985 563 V HN 0.689 nan 8.190 nan 0.000 0.438 564 R N 3.523 123.819 120.500 -0.340 0.000 2.210 564 R HA 0.596 4.936 4.340 0.000 0.000 0.338 564 R C -1.249 174.800 176.300 -0.419 0.000 1.062 564 R CA -0.471 55.121 56.100 -0.847 0.000 0.902 564 R CB 0.828 30.113 30.300 -1.691 0.000 1.050 564 R HN 0.387 nan 8.270 nan 0.000 0.461 565 V N 4.025 123.768 119.914 -0.285 0.000 2.348 565 V HA 0.115 4.236 4.120 0.000 0.000 0.270 565 V C 0.199 176.196 176.094 -0.162 0.000 1.037 565 V CA -0.562 61.640 62.300 -0.163 0.000 0.872 565 V CB 1.036 32.810 31.823 -0.082 0.000 1.002 565 V HN 0.780 nan 8.190 nan 0.000 0.464 566 E N 5.315 125.431 120.200 -0.141 0.000 2.052 566 E HA 0.226 4.576 4.350 0.000 0.000 0.283 566 E C 0.040 176.599 176.600 -0.069 0.000 1.071 566 E CA -0.112 56.222 56.400 -0.111 0.000 0.851 566 E CB 0.641 30.280 29.700 -0.101 0.000 1.066 566 E HN 0.911 nan 8.360 nan 0.000 0.396 567 N N -0.222 118.444 118.700 -0.057 0.000 2.776 567 N HA 0.290 5.031 4.740 0.000 0.000 0.319 567 N C -0.182 175.311 175.510 -0.028 0.000 1.316 567 N CA -0.901 52.127 53.050 -0.036 0.000 0.890 567 N CB 0.726 39.195 38.487 -0.029 0.000 1.165 567 N HN 0.032 nan 8.380 nan 0.000 0.596 568 V N 0.637 120.540 119.914 -0.019 0.000 2.159 568 V HA 0.091 4.211 4.120 0.000 0.000 0.296 568 V C 0.457 176.544 176.094 -0.011 0.000 1.762 568 V CA 0.783 63.074 62.300 -0.014 0.000 1.708 568 V CB -1.720 30.097 31.823 -0.010 0.000 1.484 568 V HN 0.709 nan 8.190 nan 0.000 0.512 569 K N -0.032 120.360 120.400 -0.013 0.000 2.706 569 K HA 0.368 4.688 4.320 0.000 0.000 0.179 569 K C 1.262 177.858 176.600 -0.007 0.000 1.768 569 K CA 0.497 56.780 56.287 -0.007 0.000 1.281 569 K CB 1.626 34.124 32.500 -0.004 0.000 1.819 569 K HN 0.457 nan 8.250 nan 0.000 0.602 570 G N 1.259 110.049 108.800 -0.017 0.000 3.714 570 G HA2 0.254 4.214 3.960 0.000 0.000 0.146 570 G HA3 0.254 4.214 3.960 0.000 0.000 0.146 570 G C -1.214 173.662 174.900 -0.040 0.000 2.286 570 G CA -0.017 45.072 45.100 -0.018 0.000 1.218 570 G HN 0.484 nan 8.290 nan 0.000 0.362 571 A N -0.772 122.021 122.820 -0.045 0.000 2.547 571 A HA 0.763 5.084 4.320 0.000 0.000 0.300 571 A C -0.896 176.632 177.584 -0.094 0.000 1.061 571 A CA 0.290 52.263 52.037 -0.107 0.000 0.808 571 A CB 1.007 19.939 19.000 -0.114 0.000 1.304 571 A HN 2.051 nan 8.150 nan 0.000 0.393 572 V N -1.433 118.384 119.914 -0.162 0.000 2.789 572 V HA 0.929 5.050 4.120 0.000 0.000 0.311 572 V C -1.070 174.926 176.094 -0.163 0.000 1.073 572 V CA -1.103 61.156 62.300 -0.068 0.000 0.921 572 V CB 1.392 33.209 31.823 -0.011 0.000 1.009 572 V HN 0.890 nan 8.190 nan 0.000 0.426 573 W N 1.772 123.080 121.300 0.014 0.000 2.438 573 W HA 0.778 5.438 4.660 0.000 0.000 0.324 573 W C 0.589 177.132 176.519 0.039 0.000 1.119 573 W CA 0.040 57.402 57.345 0.029 0.000 1.221 573 W CB 1.943 31.403 29.460 0.000 0.000 1.253 573 W HN 0.890 nan 8.180 nan 0.000 0.555 574 T N 0.919 115.649 114.554 0.294 0.000 2.858 574 T HA 0.734 5.085 4.350 0.000 0.000 0.285 574 T C -1.483 173.387 174.700 0.284 0.000 1.052 574 T CA -0.627 61.598 62.100 0.208 0.000 1.009 574 T CB 1.115 70.051 68.868 0.113 0.000 1.241 574 T HN 0.096 nan 8.240 nan 0.000 0.542 575 V N 2.795 122.824 119.914 0.192 0.000 2.487 575 V HA 0.406 4.527 4.120 0.000 0.000 0.298 575 V C -0.477 175.668 176.094 0.085 0.000 1.028 575 V CA -0.849 61.558 62.300 0.178 0.000 0.860 575 V CB 1.719 33.589 31.823 0.078 0.000 0.991 575 V HN 0.892 nan 8.190 nan 0.000 0.427 576 D N 3.417 123.867 120.400 0.084 0.000 2.468 576 D HA 0.115 4.755 4.640 0.000 0.000 0.218 576 D C 1.020 177.359 176.300 0.064 0.000 1.155 576 D CA -0.143 53.894 54.000 0.062 0.000 0.924 576 D CB 1.353 42.191 40.800 0.064 0.000 1.029 576 D HN 0.660 nan 8.370 nan 0.000 0.515 577 E N 2.072 122.296 120.200 0.041 0.000 2.130 577 E HA -0.173 4.177 4.350 0.000 0.000 0.196 577 E C 1.797 178.452 176.600 0.092 0.000 0.998 577 E CA 1.180 57.613 56.400 0.056 0.000 0.806 577 E CB 0.080 29.791 29.700 0.019 0.000 0.738 577 E HN 0.370 nan 8.360 nan 0.000 0.459 578 V N 0.287 120.235 119.914 0.058 0.000 2.407 578 V HA -0.184 3.936 4.120 0.000 0.000 0.248 578 V C 2.182 178.301 176.094 0.040 0.000 1.055 578 V CA 2.013 64.339 62.300 0.043 0.000 1.049 578 V CB -0.502 31.338 31.823 0.028 0.000 0.662 578 V HN 0.236 nan 8.190 nan 0.000 0.455 579 E N -1.181 119.047 120.200 0.046 0.000 2.442 579 E HA -0.087 4.263 4.350 0.000 0.000 0.195 579 E C 1.757 178.361 176.600 0.006 0.000 1.030 579 E CA 0.356 56.768 56.400 0.019 0.000 0.869 579 E CB -0.170 29.541 29.700 0.018 0.000 0.857 579 E HN 0.681 nan 8.360 nan 0.000 0.505 580 Y N 0.251 120.499 120.300 -0.087 0.000 2.397 580 Y HA 0.001 4.551 4.550 0.000 0.000 0.292 580 Y C 1.818 177.669 175.900 -0.083 0.000 1.115 580 Y CA 0.970 58.998 58.100 -0.120 0.000 1.208 580 Y CB 0.405 38.798 38.460 -0.112 0.000 1.046 580 Y HN 0.020 nan 8.280 nan 0.000 0.552 581 Q N 0.768 120.602 119.800 0.056 0.000 2.083 581 Q HA -0.156 4.184 4.340 0.000 0.000 0.198 581 Q C 1.960 177.924 176.000 -0.060 0.000 0.969 581 Q CA 1.452 57.260 55.803 0.009 0.000 0.838 581 Q CB -0.370 28.394 28.738 0.042 0.000 0.900 581 Q HN 0.497 nan 8.270 nan 0.000 0.436 582 K N 0.658 121.025 120.400 -0.055 0.000 2.071 582 K HA -0.166 4.155 4.320 0.000 0.000 0.217 582 K C 1.201 177.747 176.600 -0.089 0.000 1.054 582 K CA 1.023 57.275 56.287 -0.059 0.000 0.937 582 K CB -0.260 32.210 32.500 -0.049 0.000 0.719 582 K HN 0.109 nan 8.250 nan 0.000 0.454 583 R N 0.000 120.412 120.500 -0.147 0.000 0.000 583 R HA 0.000 4.340 4.340 0.000 0.000 0.000 583 R CA 0.000 55.998 56.100 -0.170 0.000 0.000 583 R CB 0.000 30.133 30.300 -0.278 0.000 0.000 583 R HN 0.000 nan 8.270 nan 0.000 0.000