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 3ejh_1_A DATA FIRST_RESID 516 DATA SEQUENCE DQcIVDDITY NVQDTFHKKH EEGHMLNcTc FGQGRGRWKc DPVDQcQDSE DATA SEQUENCE TGTFYQIGDS WEKYVHGVRY QcYcYGRGIG EWHcQPLQTY P 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 516 D HA 0.000 nan 4.640 nan 0.000 0.175 516 D C 0.000 176.331 176.300 0.052 0.000 2.045 516 D CA 0.000 54.029 54.000 0.049 0.000 0.868 516 D CB 0.000 40.839 40.800 0.065 0.000 0.688 517 Q N 0.106 119.942 119.800 0.059 0.000 2.462 517 Q HA 0.618 4.958 4.340 0.001 0.000 0.285 517 Q C -1.166 174.890 176.000 0.094 0.000 1.035 517 Q CA -0.783 55.056 55.803 0.059 0.000 0.799 517 Q CB 2.402 31.149 28.738 0.016 0.000 1.452 517 Q HN 0.519 nan 8.270 nan 0.000 0.404 518 c N 1.547 120.214 118.600 0.112 0.000 2.358 518 c HA 0.674 5.244 4.570 0.001 0.000 0.342 518 c C -0.114 174.003 174.090 0.046 0.000 1.234 518 c CA -0.474 55.946 56.329 0.152 0.000 1.969 518 c CB -0.141 42.498 42.510 0.214 0.000 2.346 518 c HN 0.587 nan 8.230 nan 0.000 0.525 519 I N 2.867 123.452 120.570 0.025 0.000 2.418 519 I HA 0.549 4.720 4.170 0.001 0.000 0.287 519 I C -0.893 175.131 176.117 -0.155 0.000 1.008 519 I CA -0.269 60.985 61.300 -0.077 0.000 1.104 519 I CB 1.436 39.410 38.000 -0.044 0.000 1.264 519 I HN 0.324 nan 8.210 nan 0.000 0.438 520 V N 4.187 123.948 119.914 -0.255 0.000 2.612 520 V HA 0.281 4.402 4.120 0.001 0.000 0.301 520 V C -0.639 175.322 176.094 -0.221 0.000 1.059 520 V CA -0.814 61.263 62.300 -0.373 0.000 0.886 520 V CB 1.627 33.043 31.823 -0.677 0.000 1.007 520 V HN 0.784 nan 8.190 nan 0.000 0.426 521 D N 3.409 123.715 120.400 -0.157 0.000 2.704 521 D HA -0.189 4.452 4.640 0.001 0.000 0.232 521 D C 0.600 176.833 176.300 -0.112 0.000 1.183 521 D CA 1.517 55.456 54.000 -0.102 0.000 0.647 521 D CB -0.699 40.051 40.800 -0.084 0.000 1.013 521 D HN 0.952 nan 8.370 nan 0.000 0.415 522 D N -1.831 118.502 120.400 -0.113 0.000 3.059 522 D HA -0.222 4.419 4.640 0.001 0.000 0.220 522 D C 0.377 176.569 176.300 -0.179 0.000 1.169 522 D CA 0.906 54.835 54.000 -0.119 0.000 0.902 522 D CB -1.014 39.731 40.800 -0.091 0.000 1.116 522 D HN 0.525 nan 8.370 nan 0.000 0.417 523 I N 0.541 120.958 120.570 -0.254 0.000 2.474 523 I HA 0.197 4.367 4.170 0.001 0.000 0.294 523 I C 0.542 176.294 176.117 -0.609 0.000 1.005 523 I CA -0.450 60.592 61.300 -0.431 0.000 1.113 523 I CB 2.110 39.809 38.000 -0.502 0.000 1.289 523 I HN -0.314 nan 8.210 nan 0.000 0.436 524 T N 5.009 119.192 114.554 -0.618 0.000 2.799 524 T HA 0.514 4.864 4.350 0.001 0.000 0.286 524 T C -0.913 173.359 174.700 -0.713 0.000 0.973 524 T CA -0.197 61.608 62.100 -0.490 0.000 1.035 524 T CB 0.465 69.171 68.868 -0.269 0.000 0.932 524 T HN 0.187 nan 8.240 nan 0.000 0.469 525 Y N 1.675 121.831 120.300 -0.240 0.000 2.485 525 Y HA 0.440 4.991 4.550 0.002 0.000 0.345 525 Y C 0.617 176.450 175.900 -0.112 0.000 0.998 525 Y CA -1.326 56.640 58.100 -0.223 0.000 1.059 525 Y CB 1.327 39.576 38.460 -0.353 0.000 1.234 525 Y HN 0.468 nan 8.280 nan 0.000 0.461 526 N N 0.257 119.007 118.700 0.083 0.000 2.513 526 N HA 0.226 4.966 4.740 0.001 0.000 0.274 526 N C -0.732 174.819 175.510 0.068 0.000 1.189 526 N CA -0.460 52.623 53.050 0.055 0.000 0.975 526 N CB 1.106 39.612 38.487 0.032 0.000 1.157 526 N HN 0.315 nan 8.380 nan 0.000 0.465 527 V N 2.477 122.423 119.914 0.055 0.000 2.694 527 V HA -0.099 4.021 4.120 0.001 0.000 0.306 527 V C 1.093 177.197 176.094 0.016 0.000 1.054 527 V CA 0.808 63.136 62.300 0.046 0.000 1.161 527 V CB -0.080 31.779 31.823 0.059 0.000 0.916 527 V HN 0.756 nan 8.190 nan 0.000 0.490 528 Q N 0.179 119.960 119.800 -0.033 0.000 2.340 528 Q HA -0.172 4.168 4.340 0.001 0.000 0.174 528 Q C 0.109 176.078 176.000 -0.051 0.000 0.585 528 Q CA 1.205 56.971 55.803 -0.062 0.000 1.358 528 Q CB -0.758 27.968 28.738 -0.020 0.000 1.286 528 Q HN 0.891 nan 8.270 nan 0.000 0.940 529 D N 1.470 121.867 120.400 -0.005 0.000 2.423 529 D HA 0.177 4.818 4.640 0.001 0.000 0.238 529 D C 0.501 176.805 176.300 0.007 0.000 1.142 529 D CA 1.117 55.141 54.000 0.040 0.000 0.884 529 D CB 0.755 41.636 40.800 0.135 0.000 1.199 529 D HN 0.234 nan 8.370 nan 0.000 0.438 530 T N -1.146 113.414 114.554 0.011 0.000 2.908 530 T HA 0.797 5.148 4.350 0.001 0.000 0.290 530 T C -0.465 174.238 174.700 0.005 0.000 1.034 530 T CA -0.894 61.152 62.100 -0.090 0.000 1.010 530 T CB 1.081 69.846 68.868 -0.172 0.000 1.068 530 T HN 0.337 nan 8.240 nan 0.000 0.481 531 F N -1.558 118.155 119.950 -0.394 0.000 2.773 531 F HA 0.737 5.265 4.527 0.001 0.000 0.314 531 F C -1.242 174.282 175.800 -0.460 0.000 1.160 531 F CA -1.471 56.322 58.000 -0.344 0.000 0.920 531 F CB 0.605 39.358 39.000 -0.412 0.000 1.323 531 F HN 0.720 nan 8.300 nan 0.000 0.457 532 H N 0.279 119.353 119.070 0.006 0.000 2.567 532 H HA 0.757 5.314 4.556 0.001 0.000 0.345 532 H C -1.039 174.303 175.328 0.023 0.000 1.169 532 H CA -0.953 55.047 56.048 -0.079 0.000 1.227 532 H CB 1.971 31.710 29.762 -0.039 0.000 1.607 532 H HN 0.757 nan 8.280 nan 0.000 0.534 533 K N 1.106 121.549 120.400 0.072 0.000 2.543 533 K HA 0.264 4.584 4.320 0.001 0.000 0.255 533 K C -1.451 175.135 176.600 -0.023 0.000 0.934 533 K CA -0.876 55.437 56.287 0.043 0.000 0.810 533 K CB 1.822 34.334 32.500 0.020 0.000 1.315 533 K HN 0.524 nan 8.250 nan 0.000 0.433 534 K N 3.388 123.760 120.400 -0.047 0.000 2.258 534 K HA 0.096 4.417 4.320 0.001 0.000 0.284 534 K C -0.360 176.155 176.600 -0.141 0.000 1.051 534 K CA -0.574 55.648 56.287 -0.108 0.000 0.923 534 K CB 0.554 33.002 32.500 -0.086 0.000 1.046 534 K HN 0.574 nan 8.250 nan 0.000 0.474 535 H N 2.897 121.738 119.070 -0.381 0.000 2.757 535 H HA -0.066 4.491 4.556 0.001 0.000 0.370 535 H C 0.629 175.818 175.328 -0.232 0.000 1.172 535 H CA 0.937 56.754 56.048 -0.386 0.000 1.426 535 H CB 1.417 30.647 29.762 -0.887 0.000 1.438 535 H HN 0.897 nan 8.280 nan 0.000 0.612 536 E N 2.002 122.033 120.200 -0.282 0.000 2.153 536 E HA -0.157 4.194 4.350 0.001 0.000 0.194 536 E C 0.743 177.421 176.600 0.130 0.000 0.988 536 E CA 0.820 57.181 56.400 -0.064 0.000 0.811 536 E CB 0.293 29.923 29.700 -0.116 0.000 0.746 536 E HN 0.583 nan 8.360 nan 0.000 0.466 537 E N -0.969 119.472 120.200 0.402 0.000 2.511 537 E HA -0.004 4.346 4.350 0.001 0.000 0.196 537 E C 1.204 177.963 176.600 0.266 0.000 1.066 537 E CA 0.790 57.369 56.400 0.299 0.000 0.871 537 E CB 0.844 30.727 29.700 0.306 0.000 0.863 537 E HN 0.499 nan 8.360 nan 0.000 0.520 538 G N 1.515 110.385 108.800 0.116 0.000 2.284 538 G HA2 -0.189 3.772 3.960 0.001 0.000 0.201 538 G HA3 -0.189 3.772 3.960 0.001 0.000 0.201 538 G C 0.343 175.149 174.900 -0.156 0.000 0.998 538 G CA 0.094 45.248 45.100 0.092 0.000 0.651 538 G HN 0.454 nan 8.290 nan 0.000 0.489 539 H N -0.227 118.456 119.070 -0.645 0.000 2.509 539 H HA 0.777 5.333 4.556 0.000 0.000 0.359 539 H C 0.125 175.214 175.328 -0.398 0.000 1.253 539 H CA -0.569 54.865 56.048 -1.023 0.000 1.373 539 H CB 1.096 29.901 29.762 -1.595 0.000 1.555 539 H HN 0.163 nan 8.280 nan 0.000 0.586 540 M N 1.494 120.942 119.600 -0.253 0.000 2.277 540 M HA 0.366 4.846 4.480 0.001 0.000 0.350 540 M C -1.449 174.817 176.300 -0.056 0.000 1.180 540 M CA -0.454 54.765 55.300 -0.135 0.000 1.103 540 M CB 0.352 32.905 32.600 -0.078 0.000 1.577 540 M HN 0.581 nan 8.290 nan 0.000 0.459 541 L N 4.647 125.848 121.223 -0.037 0.000 2.341 541 L HA 0.619 4.960 4.340 0.001 0.000 0.267 541 L C -0.443 176.403 176.870 -0.040 0.000 1.009 541 L CA -0.996 53.831 54.840 -0.022 0.000 0.819 541 L CB 2.019 44.056 42.059 -0.037 0.000 1.323 541 L HN 0.763 nan 8.230 nan 0.000 0.425 542 N N 0.873 119.504 118.700 -0.115 0.000 2.362 542 N HA 0.558 5.298 4.740 0.001 0.000 0.298 542 N C -1.341 173.924 175.510 -0.409 0.000 1.048 542 N CA -0.451 52.398 53.050 -0.336 0.000 0.858 542 N CB 2.032 40.361 38.487 -0.264 0.000 1.218 542 N HN 0.519 nan 8.380 nan 0.000 0.488 543 c N 0.332 118.495 118.600 -0.729 0.000 2.889 543 c HA 0.738 5.309 4.570 0.001 0.000 0.307 543 c C -0.072 173.543 174.090 -0.792 0.000 1.251 543 c CA -0.501 55.339 56.329 -0.814 0.000 1.593 543 c CB 1.612 43.274 42.510 -1.414 0.000 2.104 543 c HN 0.769 nan 8.230 nan 0.000 0.476 544 T N 0.442 114.711 114.554 -0.474 0.000 2.886 544 T HA 0.382 4.732 4.350 0.001 0.000 0.292 544 T C -0.756 173.778 174.700 -0.276 0.000 1.012 544 T CA -0.243 61.592 62.100 -0.442 0.000 0.982 544 T CB 1.321 69.784 68.868 -0.675 0.000 1.018 544 T HN 0.893 nan 8.240 nan 0.000 0.451 545 c N 4.358 122.874 118.600 -0.139 0.000 2.303 545 c HA 0.536 5.106 4.570 0.001 0.000 0.341 545 c C 0.944 174.940 174.090 -0.157 0.000 1.244 545 c CA -0.545 55.794 56.329 0.017 0.000 1.765 545 c CB -2.146 40.422 42.510 0.097 0.000 2.379 545 c HN 0.945 nan 8.230 nan 0.000 0.530 546 F N 3.842 123.884 119.950 0.153 0.000 2.437 546 F HA 0.301 4.829 4.527 0.000 0.000 0.288 546 F C 2.137 177.989 175.800 0.086 0.000 1.085 546 F CA 1.347 59.403 58.000 0.093 0.000 1.430 546 F CB -0.607 38.432 39.000 0.064 0.000 1.120 546 F HN 0.876 nan 8.300 nan 0.000 0.556 547 G N -0.065 108.905 108.800 0.283 0.000 4.026 547 G HA2 -0.417 3.543 3.960 0.001 0.000 0.309 547 G HA3 -0.417 3.543 3.960 0.001 0.000 0.309 547 G C 0.587 175.577 174.900 0.149 0.000 1.411 547 G CA 0.344 45.555 45.100 0.186 0.000 1.037 547 G HN 0.266 nan 8.290 nan 0.000 0.687 548 Q N -0.044 119.830 119.800 0.123 0.000 2.481 548 Q HA -0.135 4.205 4.340 0.001 0.000 0.272 548 Q C 1.669 177.703 176.000 0.057 0.000 1.157 548 Q CA 1.830 57.681 55.803 0.079 0.000 0.935 548 Q CB -1.770 27.005 28.738 0.062 0.000 1.338 548 Q HN 2.782 nan 8.270 nan 0.000 0.494 549 G N 0.222 109.058 108.800 0.061 0.000 2.268 549 G HA2 -0.372 3.588 3.960 0.001 0.000 0.240 549 G HA3 -0.372 3.588 3.960 0.001 0.000 0.240 549 G C 0.397 175.326 174.900 0.049 0.000 1.010 549 G CA 0.319 45.446 45.100 0.046 0.000 0.618 549 G HN 0.491 nan 8.290 nan 0.000 0.516 550 R N -0.060 120.478 120.500 0.062 0.000 2.659 550 R HA 0.531 4.872 4.340 0.001 0.000 0.418 550 R C 1.255 177.618 176.300 0.105 0.000 1.076 550 R CA 0.337 56.476 56.100 0.065 0.000 1.093 550 R CB 0.160 30.485 30.300 0.041 0.000 1.400 550 R HN 1.503 nan 8.270 nan 0.000 0.583 551 G N 2.272 111.150 108.800 0.130 0.000 2.356 551 G HA2 -0.381 3.580 3.960 0.001 0.000 0.296 551 G HA3 -0.381 3.580 3.960 0.001 0.000 0.296 551 G C -0.077 174.998 174.900 0.292 0.000 1.022 551 G CA 0.497 45.713 45.100 0.192 0.000 0.961 551 G HN 0.525 nan 8.290 nan 0.000 0.510 552 R N 0.126 120.765 120.500 0.232 0.000 2.491 552 R HA 0.449 4.789 4.340 0.001 0.000 0.283 552 R C 0.522 177.058 176.300 0.394 0.000 1.072 552 R CA -0.138 56.081 56.100 0.199 0.000 1.048 552 R CB 0.273 30.631 30.300 0.096 0.000 0.983 552 R HN 0.598 nan 8.270 nan 0.000 0.450 553 W N 3.111 124.545 121.300 0.224 0.000 3.083 553 W HA 0.521 5.182 4.660 0.001 0.000 0.333 553 W C -1.721 174.937 176.519 0.232 0.000 1.217 553 W CA -1.156 56.348 57.345 0.265 0.000 1.170 553 W CB 0.719 30.312 29.460 0.223 0.000 1.437 553 W HN 0.504 nan 8.180 nan 0.000 0.557 554 K N 0.940 121.616 120.400 0.460 0.000 2.508 554 K HA 0.705 5.026 4.320 0.001 0.000 0.260 554 K C -1.881 174.852 176.600 0.221 0.000 0.949 554 K CA -0.224 56.204 56.287 0.234 0.000 0.834 554 K CB 2.328 34.955 32.500 0.212 0.000 1.365 554 K HN 0.651 nan 8.250 nan 0.000 0.437 555 c N 1.864 120.554 118.600 0.150 0.000 2.547 555 c HA 0.550 5.120 4.570 0.001 0.000 0.313 555 c C -1.399 172.713 174.090 0.036 0.000 1.191 555 c CA -0.904 55.453 56.329 0.047 0.000 1.474 555 c CB 1.381 43.955 42.510 0.106 0.000 2.081 555 c HN 0.802 nan 8.230 nan 0.000 0.476 556 D N 3.098 123.493 120.400 -0.009 0.000 2.252 556 D HA 0.485 5.126 4.640 0.001 0.000 0.245 556 D C -2.426 173.885 176.300 0.017 0.000 1.009 556 D CA -1.294 52.712 54.000 0.010 0.000 0.870 556 D CB 1.581 42.379 40.800 -0.002 0.000 1.251 556 D HN 0.278 nan 8.370 nan 0.000 0.460 557 P HA 0.027 nan 4.420 nan 0.000 0.276 557 P C 0.031 177.346 177.300 0.024 0.000 1.230 557 P CA -0.415 62.717 63.100 0.053 0.000 0.776 557 P CB 0.871 32.578 31.700 0.013 0.000 0.888 558 V N 0.066 119.997 119.914 0.028 0.000 3.170 558 V HA 0.384 4.504 4.120 0.001 0.000 0.309 558 V C 0.266 176.378 176.094 0.030 0.000 1.071 558 V CA -0.730 61.589 62.300 0.032 0.000 1.063 558 V CB 0.513 32.366 31.823 0.050 0.000 1.123 558 V HN 0.352 nan 8.190 nan 0.000 0.464 559 D N 2.450 122.875 120.400 0.042 0.000 2.417 559 D HA 0.395 5.036 4.640 0.001 0.000 0.250 559 D C -0.065 176.273 176.300 0.064 0.000 1.166 559 D CA 0.511 54.545 54.000 0.057 0.000 0.881 559 D CB 0.309 41.149 40.800 0.067 0.000 1.164 559 D HN 0.947 nan 8.370 nan 0.000 0.467 560 Q N 1.514 121.364 119.800 0.084 0.000 2.738 560 Q HA 0.461 4.802 4.340 0.001 0.000 0.301 560 Q C -1.536 174.549 176.000 0.141 0.000 0.901 560 Q CA -0.991 54.867 55.803 0.092 0.000 0.756 560 Q CB 0.343 29.117 28.738 0.061 0.000 1.463 560 Q HN 0.414 nan 8.270 nan 0.000 0.432 561 c N 0.567 119.234 118.600 0.113 0.000 2.435 561 c HA 0.659 5.229 4.570 0.001 0.000 0.333 561 c C -0.625 173.395 174.090 -0.117 0.000 1.202 561 c CA -0.352 56.007 56.329 0.050 0.000 1.830 561 c CB 1.321 43.835 42.510 0.007 0.000 2.326 561 c HN 0.793 nan 8.230 nan 0.000 0.507 562 Q N 1.717 121.372 119.800 -0.242 0.000 2.325 562 Q HA 0.205 4.545 4.340 0.001 0.000 0.270 562 Q C -1.019 174.625 176.000 -0.594 0.000 1.020 562 Q CA -0.230 55.282 55.803 -0.486 0.000 0.785 562 Q CB 1.140 29.618 28.738 -0.434 0.000 1.259 562 Q HN 0.828 nan 8.270 nan 0.000 0.452 563 D N 2.332 122.324 120.400 -0.680 0.000 2.382 563 D HA -0.029 4.612 4.640 0.001 0.000 0.259 563 D C 0.749 176.922 176.300 -0.212 0.000 1.224 563 D CA 0.318 53.978 54.000 -0.566 0.000 0.894 563 D CB 1.172 41.816 40.800 -0.262 0.000 1.127 563 D HN 0.730 nan 8.370 nan 0.000 0.487 564 S N 3.581 119.327 115.700 0.076 0.000 2.442 564 S HA -0.167 4.304 4.470 0.001 0.000 0.236 564 S C 1.166 175.800 174.600 0.057 0.000 1.007 564 S CA 0.632 58.922 58.200 0.151 0.000 0.965 564 S CB 0.135 63.522 63.200 0.312 0.000 0.773 564 S HN 0.505 nan 8.310 nan 0.000 0.504 565 E N 1.894 122.125 120.200 0.051 0.000 2.065 565 E HA 0.007 4.357 4.350 0.001 0.000 0.191 565 E C 2.426 179.015 176.600 -0.018 0.000 0.960 565 E CA 1.667 58.080 56.400 0.021 0.000 0.824 565 E CB -1.333 28.391 29.700 0.039 0.000 0.793 565 E HN 0.781 nan 8.360 nan 0.000 0.459 566 T N -2.073 112.462 114.554 -0.030 0.000 3.088 566 T HA 0.207 4.557 4.350 0.001 0.000 0.259 566 T C 1.625 176.241 174.700 -0.139 0.000 1.122 566 T CA 0.942 63.006 62.100 -0.059 0.000 1.095 566 T CB -0.019 68.825 68.868 -0.040 0.000 0.930 566 T HN 0.333 nan 8.240 nan 0.000 0.508 567 G N 1.176 109.852 108.800 -0.207 0.000 2.189 567 G HA2 -0.287 3.674 3.960 0.001 0.000 0.267 567 G HA3 -0.287 3.674 3.960 0.001 0.000 0.267 567 G C 0.282 174.843 174.900 -0.564 0.000 0.975 567 G CA 0.446 45.348 45.100 -0.329 0.000 0.644 567 G HN 0.729 nan 8.290 nan 0.000 0.537 568 T N 1.168 115.421 114.554 -0.501 0.000 2.930 568 T HA 0.482 4.833 4.350 0.001 0.000 0.306 568 T C 0.197 174.316 174.700 -0.968 0.000 1.045 568 T CA 0.225 61.938 62.100 -0.645 0.000 1.134 568 T CB 0.700 69.202 68.868 -0.610 0.000 0.961 568 T HN 0.199 nan 8.240 nan 0.000 0.545 569 F N 1.903 121.466 119.950 -0.645 0.000 2.385 569 F HA 0.503 5.030 4.527 0.001 0.000 0.336 569 F C -0.069 175.164 175.800 -0.945 0.000 1.100 569 F CA -0.665 56.977 58.000 -0.596 0.000 1.116 569 F CB 0.846 39.669 39.000 -0.295 0.000 1.166 569 F HN 0.482 nan 8.300 nan 0.000 0.511 570 Y N 1.069 121.176 120.300 -0.323 0.000 2.499 570 Y HA 0.398 4.949 4.550 0.000 0.000 0.347 570 Y C -0.276 175.510 175.900 -0.189 0.000 0.987 570 Y CA -1.252 56.620 58.100 -0.381 0.000 1.044 570 Y CB 1.466 39.449 38.460 -0.795 0.000 1.245 570 Y HN 0.382 nan 8.280 nan 0.000 0.461 571 Q N 1.964 121.765 119.800 0.001 0.000 2.221 571 Q HA 0.401 4.742 4.340 0.001 0.000 0.242 571 Q C -0.129 175.851 176.000 -0.033 0.000 0.940 571 Q CA -0.757 55.036 55.803 -0.017 0.000 0.896 571 Q CB 1.717 30.429 28.738 -0.045 0.000 1.226 571 Q HN 0.680 nan 8.270 nan 0.000 0.463 572 I N 1.031 121.585 120.570 -0.026 0.000 2.906 572 I HA -0.119 4.051 4.170 0.001 0.000 0.302 572 I C 1.372 177.416 176.117 -0.121 0.000 1.220 572 I CA 1.620 62.888 61.300 -0.054 0.000 1.441 572 I CB -0.242 37.769 38.000 0.018 0.000 1.336 572 I HN 0.968 nan 8.210 nan 0.000 0.565 573 G N 3.937 112.543 108.800 -0.324 0.000 2.217 573 G HA2 -0.223 3.737 3.960 0.001 0.000 0.246 573 G HA3 -0.223 3.737 3.960 0.001 0.000 0.246 573 G C 0.007 174.720 174.900 -0.311 0.000 0.990 573 G CA -0.273 44.652 45.100 -0.291 0.000 0.627 573 G HN 0.602 nan 8.290 nan 0.000 0.522 574 D N 1.143 121.391 120.400 -0.254 0.000 2.341 574 D HA 0.553 5.193 4.640 0.001 0.000 0.245 574 D C 0.767 177.030 176.300 -0.062 0.000 1.106 574 D CA 0.889 54.850 54.000 -0.064 0.000 0.905 574 D CB 1.490 42.335 40.800 0.075 0.000 1.202 574 D HN 0.603 nan 8.370 nan 0.000 0.426 575 S N 0.897 116.663 115.700 0.110 0.000 2.566 575 S HA 0.839 5.310 4.470 0.001 0.000 0.298 575 S C -0.989 173.764 174.600 0.254 0.000 1.083 575 S CA -1.010 57.289 58.200 0.166 0.000 0.978 575 S CB 1.512 64.816 63.200 0.173 0.000 1.073 575 S HN 0.646 nan 8.310 nan 0.000 0.491 576 W N 0.065 121.227 121.300 -0.230 0.000 3.025 576 W HA 0.773 5.433 4.660 0.000 0.000 0.343 576 W C -1.496 174.974 176.519 -0.082 0.000 1.246 576 W CA -0.884 56.332 57.345 -0.215 0.000 1.178 576 W CB 0.717 29.861 29.460 -0.526 0.000 1.463 576 W HN 0.620 nan 8.180 nan 0.000 0.578 577 E N 1.763 122.028 120.200 0.108 0.000 2.183 577 E HA 0.359 4.710 4.350 0.001 0.000 0.271 577 E C -0.898 175.804 176.600 0.169 0.000 0.919 577 E CA -1.067 55.370 56.400 0.062 0.000 0.781 577 E CB 2.041 31.799 29.700 0.096 0.000 1.140 577 E HN 0.286 nan 8.360 nan 0.000 0.402 578 K N 1.964 122.465 120.400 0.168 0.000 2.164 578 K HA 0.297 4.617 4.320 0.001 0.000 0.258 578 K C -1.266 175.556 176.600 0.371 0.000 0.951 578 K CA -0.806 55.638 56.287 0.262 0.000 0.844 578 K CB 1.444 34.059 32.500 0.191 0.000 1.099 578 K HN 0.391 nan 8.250 nan 0.000 0.435 579 Y N 3.331 123.733 120.300 0.170 0.000 2.686 579 Y HA 0.373 4.923 4.550 0.001 0.000 0.331 579 Y C -1.161 174.824 175.900 0.141 0.000 0.996 579 Y CA -1.037 57.152 58.100 0.148 0.000 1.293 579 Y CB 0.674 39.193 38.460 0.099 0.000 1.092 579 Y HN 0.318 nan 8.280 nan 0.000 0.524 580 V N 1.743 121.663 119.914 0.010 0.000 3.012 580 V HA 0.523 4.644 4.120 0.001 0.000 0.307 580 V C -0.445 175.670 176.094 0.035 0.000 1.166 580 V CA -0.841 61.411 62.300 -0.080 0.000 0.974 580 V CB 1.892 33.685 31.823 -0.051 0.000 1.040 580 V HN 0.708 nan 8.190 nan 0.000 0.428 581 H N 2.435 121.462 119.070 -0.073 0.000 2.899 581 H HA -0.157 4.399 4.556 0.001 0.000 0.282 581 H C 1.448 176.733 175.328 -0.072 0.000 1.198 581 H CA 1.550 57.576 56.048 -0.037 0.000 1.140 581 H CB -1.255 28.534 29.762 0.044 0.000 1.317 581 H HN 2.462 nan 8.280 nan 0.000 0.375 582 G N -0.910 107.828 108.800 -0.104 0.000 2.249 582 G HA2 -0.186 3.774 3.960 0.001 0.000 0.273 582 G HA3 -0.186 3.774 3.960 0.001 0.000 0.273 582 G C 0.069 174.993 174.900 0.041 0.000 1.036 582 G CA 0.531 45.557 45.100 -0.124 0.000 0.824 582 G HN 0.613 nan 8.290 nan 0.000 0.504 583 V N -0.358 119.590 119.914 0.057 0.000 2.709 583 V HA 0.603 4.723 4.120 0.001 0.000 0.308 583 V C 0.351 176.523 176.094 0.130 0.000 1.062 583 V CA -1.209 61.121 62.300 0.049 0.000 0.901 583 V CB 1.973 33.750 31.823 -0.076 0.000 1.003 583 V HN 0.350 nan 8.190 nan 0.000 0.425 584 R N 2.763 123.280 120.500 0.028 0.000 2.346 584 R HA 0.673 5.013 4.340 0.001 0.000 0.311 584 R C -1.624 174.575 176.300 -0.169 0.000 0.983 584 R CA -0.436 55.718 56.100 0.090 0.000 0.880 584 R CB 1.609 31.943 30.300 0.057 0.000 1.100 584 R HN 0.685 nan 8.270 nan 0.000 0.453 585 Y N 0.199 120.539 120.300 0.067 0.000 2.570 585 Y HA 0.256 4.807 4.550 0.001 0.000 0.345 585 Y C 0.021 175.892 175.900 -0.048 0.000 1.014 585 Y CA -0.949 57.156 58.100 0.009 0.000 1.063 585 Y CB 2.097 40.556 38.460 -0.000 0.000 1.272 585 Y HN 0.374 nan 8.280 nan 0.000 0.477 586 Q N 1.711 121.574 119.800 0.106 0.000 2.307 586 Q HA 0.622 4.963 4.340 0.001 0.000 0.262 586 Q C -1.652 174.261 176.000 -0.145 0.000 0.961 586 Q CA -0.479 55.306 55.803 -0.031 0.000 0.882 586 Q CB 1.079 29.826 28.738 0.015 0.000 1.264 586 Q HN 0.837 nan 8.270 nan 0.000 0.446 587 c N 3.236 121.546 118.600 -0.483 0.000 2.529 587 c HA 0.619 5.190 4.570 0.001 0.000 0.329 587 c C -1.070 172.621 174.090 -0.665 0.000 1.194 587 c CA -0.785 55.082 56.329 -0.770 0.000 1.779 587 c CB 0.864 42.319 42.510 -1.759 0.000 2.322 587 c HN 0.914 nan 8.230 nan 0.000 0.500 588 Y N 0.343 120.371 120.300 -0.452 0.000 2.492 588 Y HA 0.543 5.093 4.550 0.000 0.000 0.346 588 Y C -0.340 175.550 175.900 -0.017 0.000 0.997 588 Y CA -0.623 57.340 58.100 -0.227 0.000 1.025 588 Y CB 1.242 39.513 38.460 -0.315 0.000 1.263 588 Y HN 0.872 nan 8.280 nan 0.000 0.454 589 c N 7.249 125.627 118.600 -0.370 0.000 2.246 589 c HA 0.373 4.944 4.570 0.001 0.000 0.329 589 c C 0.291 174.237 174.090 -0.240 0.000 1.221 589 c CA -0.310 55.997 56.329 -0.036 0.000 1.697 589 c CB -1.524 41.020 42.510 0.057 0.000 2.312 589 c HN 1.028 nan 8.230 nan 0.000 0.509 590 Y N 4.189 124.620 120.300 0.218 0.000 2.436 590 Y HA 0.278 4.828 4.550 0.000 0.000 0.288 590 Y C 2.163 178.166 175.900 0.172 0.000 1.112 590 Y CA 1.384 59.642 58.100 0.264 0.000 1.220 590 Y CB -0.238 38.407 38.460 0.308 0.000 1.073 590 Y HN 0.961 nan 8.280 nan 0.000 0.552 591 G N 0.097 109.085 108.800 0.313 0.000 4.886 591 G HA2 -0.461 3.499 3.960 0.001 0.000 0.305 591 G HA3 -0.461 3.499 3.960 0.001 0.000 0.305 591 G C 0.749 175.764 174.900 0.191 0.000 1.483 591 G CA 0.475 45.702 45.100 0.211 0.000 1.029 591 G HN 0.195 nan 8.290 nan 0.000 0.746 592 R N 0.195 120.799 120.500 0.173 0.000 3.758 592 R HA -0.067 4.274 4.340 0.001 0.000 0.299 592 R C 1.747 178.107 176.300 0.100 0.000 1.182 592 R CA 2.338 58.519 56.100 0.135 0.000 0.809 592 R CB -1.647 28.737 30.300 0.140 0.000 1.249 592 R HN 2.732 nan 8.270 nan 0.000 0.497 593 G N -0.466 108.391 108.800 0.096 0.000 2.179 593 G HA2 -0.325 3.636 3.960 0.001 0.000 0.260 593 G HA3 -0.325 3.636 3.960 0.001 0.000 0.260 593 G C 0.510 175.454 174.900 0.072 0.000 0.977 593 G CA 0.402 45.546 45.100 0.073 0.000 0.641 593 G HN 0.828 nan 8.290 nan 0.000 0.533 594 I N -4.208 116.417 120.570 0.090 0.000 4.026 594 I HA 0.589 4.760 4.170 0.001 0.000 0.324 594 I C 1.274 177.465 176.117 0.124 0.000 1.474 594 I CA 0.186 61.538 61.300 0.086 0.000 1.107 594 I CB 0.554 38.593 38.000 0.066 0.000 1.345 594 I HN 1.137 nan 8.210 nan 0.000 0.531 595 G N 2.113 111.005 108.800 0.153 0.000 2.305 595 G HA2 -0.338 3.622 3.960 0.001 0.000 0.287 595 G HA3 -0.338 3.622 3.960 0.001 0.000 0.287 595 G C 0.029 175.127 174.900 0.330 0.000 1.036 595 G CA 0.806 46.039 45.100 0.222 0.000 0.887 595 G HN 0.802 nan 8.290 nan 0.000 0.505 596 E N 0.436 120.790 120.200 0.257 0.000 2.290 596 E HA 0.422 4.773 4.350 0.001 0.000 0.277 596 E C 0.693 177.508 176.600 0.358 0.000 1.035 596 E CA -0.836 55.675 56.400 0.185 0.000 0.873 596 E CB 0.348 30.109 29.700 0.101 0.000 1.029 596 E HN 0.480 nan 8.360 nan 0.000 0.419 597 W N 4.088 125.370 121.300 -0.029 0.000 3.033 597 W HA 0.483 5.143 4.660 0.000 0.000 0.336 597 W C -1.198 175.140 176.519 -0.301 0.000 1.173 597 W CA -0.801 56.582 57.345 0.064 0.000 1.185 597 W CB 0.507 30.119 29.460 0.253 0.000 1.425 597 W HN 0.483 nan 8.180 nan 0.000 0.536 598 H N 0.508 119.826 119.070 0.413 0.000 2.928 598 H HA 0.579 5.136 4.556 0.001 0.000 0.371 598 H C -0.765 174.627 175.328 0.107 0.000 1.186 598 H CA -0.376 55.752 56.048 0.134 0.000 1.134 598 H CB 2.412 32.248 29.762 0.123 0.000 1.824 598 H HN 0.395 nan 8.280 nan 0.000 0.554 599 c N 0.860 119.544 118.600 0.139 0.000 2.667 599 c HA 0.537 5.108 4.570 0.001 0.000 0.323 599 c C -0.410 173.758 174.090 0.129 0.000 1.214 599 c CA -0.735 55.627 56.329 0.055 0.000 1.721 599 c CB 1.966 44.437 42.510 -0.066 0.000 2.275 599 c HN 0.714 nan 8.230 nan 0.000 0.491 600 Q N 0.665 120.574 119.800 0.181 0.000 2.389 600 Q HA 0.420 4.760 4.340 0.001 0.000 0.277 600 Q C -2.881 173.269 176.000 0.250 0.000 1.082 600 Q CA -1.729 54.196 55.803 0.203 0.000 0.810 600 Q CB 2.087 30.899 28.738 0.123 0.000 1.374 600 Q HN 0.391 nan 8.270 nan 0.000 0.422 601 P HA -0.028 nan 4.420 nan 0.000 0.269 601 P C -0.758 176.482 177.300 -0.101 0.000 1.209 601 P CA -0.402 62.600 63.100 -0.162 0.000 0.776 601 P CB 0.441 32.032 31.700 -0.182 0.000 0.876 602 L N 3.343 124.476 121.223 -0.150 0.000 2.540 602 L HA 0.097 4.437 4.340 0.001 0.000 0.276 602 L C 0.362 177.152 176.870 -0.134 0.000 1.212 602 L CA 1.148 55.932 54.840 -0.093 0.000 0.893 602 L CB -0.453 41.555 42.059 -0.085 0.000 1.138 602 L HN 0.376 nan 8.230 nan 0.000 0.491 603 Q N 1.979 121.681 119.800 -0.162 0.000 2.305 603 Q HA 0.441 4.782 4.340 0.001 0.000 0.271 603 Q C -1.044 174.683 176.000 -0.454 0.000 1.046 603 Q CA -0.418 55.184 55.803 -0.335 0.000 0.798 603 Q CB 1.836 30.306 28.738 -0.447 0.000 1.286 603 Q HN 0.666 nan 8.270 nan 0.000 0.435 604 T N 3.841 118.160 114.554 -0.392 0.000 2.856 604 T HA 0.442 4.792 4.350 0.001 0.000 0.292 604 T C -0.951 173.476 174.700 -0.454 0.000 0.980 604 T CA 0.209 62.130 62.100 -0.298 0.000 1.091 604 T CB 0.119 68.898 68.868 -0.149 0.000 0.936 604 T HN 0.392 nan 8.240 nan 0.000 0.503 605 Y N 1.283 121.576 120.300 -0.012 0.000 2.587 605 Y HA 0.512 5.062 4.550 0.001 0.000 0.337 605 Y C -1.309 174.586 175.900 -0.009 0.000 1.065 605 Y CA -2.261 55.833 58.100 -0.010 0.000 1.126 605 Y CB 0.096 38.550 38.460 -0.010 0.000 1.279 605 Y HN 0.541 nan 8.280 nan 0.000 0.489 606 P HA 0.000 nan 4.420 nan 0.000 0.216 606 P CA 0.000 63.152 63.100 0.087 0.000 0.800 606 P CB 0.000 31.741 31.700 0.068 0.000 0.726