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 2qlf_1_D DATA FIRST_RESID 511 DATA SEQUENCE YKIPVEADFL FAYSTVPGYY SWRSPGRGSW FVQALCSILE EHGKDLEIMQ DATA SEQUENCE ILTRVNDRVA RHFESQSDDP HFHEKKQIPC VVSMLTKELY FSQ 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 511 Y HA 0.000 nan 4.550 nan 0.000 0.201 511 Y C 0.000 175.908 175.900 0.013 0.000 1.272 511 Y CA 0.000 58.106 58.100 0.011 0.000 1.940 511 Y CB 0.000 38.466 38.460 0.009 0.000 1.050 512 K N 1.214 121.769 120.400 0.258 0.000 2.346 512 K HA 0.742 5.062 4.320 0.000 0.000 0.238 512 K C -1.543 175.102 176.600 0.076 0.000 1.039 512 K CA -1.141 55.198 56.287 0.087 0.000 0.861 512 K CB 2.766 35.319 32.500 0.088 0.000 1.278 512 K HN 0.032 nan 8.250 nan 0.000 0.460 513 I N 1.445 122.044 120.570 0.047 0.000 2.689 513 I HA 0.303 4.473 4.170 0.000 0.000 0.299 513 I C -2.335 173.814 176.117 0.054 0.000 1.059 513 I CA -2.244 59.087 61.300 0.051 0.000 1.055 513 I CB 1.376 39.401 38.000 0.043 0.000 1.243 513 I HN 0.395 nan 8.210 nan 0.000 0.425 514 P HA 0.094 nan 4.420 nan 0.000 0.271 514 P C 0.956 178.303 177.300 0.079 0.000 1.220 514 P CA -0.395 62.742 63.100 0.063 0.000 0.768 514 P CB 0.626 32.364 31.700 0.063 0.000 0.848 515 V N 0.504 120.459 119.914 0.068 0.000 2.720 515 V HA -0.155 3.966 4.120 0.000 0.000 0.256 515 V C 1.180 177.349 176.094 0.126 0.000 1.082 515 V CA 1.568 63.921 62.300 0.088 0.000 1.101 515 V CB -0.750 31.108 31.823 0.058 0.000 0.693 515 V HN 0.397 nan 8.190 nan 0.000 0.479 516 E N 1.081 121.334 120.200 0.087 0.000 2.474 516 E HA 0.382 4.732 4.350 0.000 0.000 0.194 516 E C 1.269 177.998 176.600 0.215 0.000 1.041 516 E CA 0.669 57.101 56.400 0.054 0.000 0.874 516 E CB 0.297 29.980 29.700 -0.027 0.000 0.914 516 E HN 0.782 nan 8.360 nan 0.000 0.498 517 A N 1.634 124.580 122.820 0.209 0.000 2.406 517 A HA 0.088 4.408 4.320 0.000 0.000 0.243 517 A C 0.304 178.047 177.584 0.266 0.000 1.082 517 A CA 0.155 52.315 52.037 0.205 0.000 0.786 517 A CB 0.138 19.210 19.000 0.120 0.000 1.029 517 A HN 0.229 nan 8.150 nan 0.000 0.495 518 D N -1.931 118.570 120.400 0.168 0.000 3.041 518 D HA -0.150 4.490 4.640 0.000 0.000 0.220 518 D C -0.705 175.579 176.300 -0.026 0.000 1.157 518 D CA 1.353 55.386 54.000 0.055 0.000 0.876 518 D CB -1.715 39.073 40.800 -0.021 0.000 1.107 518 D HN 0.358 nan 8.370 nan 0.000 0.422 519 F N 0.171 120.122 119.950 0.001 0.000 2.470 519 F HA 0.667 5.194 4.527 0.000 0.000 0.329 519 F C 0.543 176.300 175.800 -0.072 0.000 1.072 519 F CA -0.791 57.165 58.000 -0.074 0.000 0.989 519 F CB 1.607 40.630 39.000 0.039 0.000 1.193 519 F HN -0.098 nan 8.300 nan 0.000 0.481 520 L N 3.209 124.375 121.223 -0.094 0.000 2.476 520 L HA 0.553 4.893 4.340 0.000 0.000 0.269 520 L C -1.976 174.766 176.870 -0.213 0.000 0.965 520 L CA -0.343 54.484 54.840 -0.021 0.000 0.845 520 L CB 1.064 43.112 42.059 -0.019 0.000 1.259 520 L HN 0.423 nan 8.230 nan 0.000 0.403 521 F N 4.296 124.312 119.950 0.110 0.000 2.402 521 F HA 0.627 5.154 4.527 0.000 0.000 0.355 521 F C 0.546 176.364 175.800 0.031 0.000 1.123 521 F CA -0.559 57.446 58.000 0.008 0.000 1.021 521 F CB 1.992 41.002 39.000 0.018 0.000 1.160 521 F HN 0.504 nan 8.300 nan 0.000 0.451 522 A N 4.630 127.513 122.820 0.105 0.000 2.582 522 A HA 0.527 4.847 4.320 0.000 0.000 0.336 522 A C -1.234 176.346 177.584 -0.006 0.000 1.445 522 A CA -0.371 51.766 52.037 0.166 0.000 0.997 522 A CB -0.634 18.538 19.000 0.286 0.000 1.148 522 A HN 0.661 nan 8.150 nan 0.000 0.514 523 Y N 1.338 121.585 120.300 -0.088 0.000 2.299 523 Y HA 0.193 4.743 4.550 0.000 0.000 0.326 523 Y C 1.901 177.362 175.900 -0.733 0.000 1.164 523 Y CA 0.641 58.573 58.100 -0.280 0.000 1.234 523 Y CB 1.471 39.846 38.460 -0.141 0.000 1.219 523 Y HN 0.794 nan 8.280 nan 0.000 0.497 524 S N -0.271 114.965 115.700 -0.774 0.000 2.447 524 S HA -0.046 4.424 4.470 0.000 0.000 0.233 524 S C 0.722 175.118 174.600 -0.339 0.000 1.006 524 S CA 1.077 58.670 58.200 -1.013 0.000 0.957 524 S CB -0.083 62.853 63.200 -0.440 0.000 0.773 524 S HN 0.691 nan 8.310 nan 0.000 0.507 525 T N 0.485 114.941 114.554 -0.164 0.000 2.792 525 T HA 0.528 4.878 4.350 0.000 0.000 0.303 525 T C -0.719 173.923 174.700 -0.096 0.000 1.310 525 T CA -0.337 61.715 62.100 -0.080 0.000 1.007 525 T CB 1.424 70.278 68.868 -0.024 0.000 1.335 525 T HN 0.482 nan 8.240 nan 0.000 0.504 526 V N 1.106 120.948 119.914 -0.119 0.000 3.133 526 V HA 0.632 4.752 4.120 0.000 0.000 0.305 526 V C -2.493 173.555 176.094 -0.077 0.000 1.084 526 V CA -1.841 60.374 62.300 -0.142 0.000 1.089 526 V CB -0.361 31.347 31.823 -0.192 0.000 1.073 526 V HN 0.737 nan 8.190 nan 0.000 0.477 527 P HA 0.275 nan 4.420 nan 0.000 0.264 527 P C 0.974 178.307 177.300 0.055 0.000 1.183 527 P CA 1.809 64.853 63.100 -0.092 0.000 0.763 527 P CB 0.577 32.200 31.700 -0.129 0.000 0.807 528 G N 0.654 109.438 108.800 -0.027 0.000 2.205 528 G HA2 -0.268 3.693 3.960 0.000 0.000 0.261 528 G HA3 -0.268 3.693 3.960 0.000 0.000 0.261 528 G C -0.179 174.613 174.900 -0.180 0.000 0.980 528 G CA -0.174 44.868 45.100 -0.096 0.000 0.632 528 G HN 0.439 nan 8.290 nan 0.000 0.533 529 Y N -0.813 119.394 120.300 -0.155 0.000 2.534 529 Y HA 0.726 5.276 4.550 0.000 0.000 0.329 529 Y C 0.735 176.532 175.900 -0.172 0.000 1.154 529 Y CA -1.480 56.537 58.100 -0.138 0.000 1.192 529 Y CB 0.645 39.086 38.460 -0.033 0.000 1.275 529 Y HN 0.109 nan 8.280 nan 0.000 0.491 530 Y N -0.008 120.287 120.300 -0.008 0.000 2.299 530 Y HA 0.314 4.864 4.550 0.000 0.000 0.335 530 Y C 0.536 176.284 175.900 -0.254 0.000 1.287 530 Y CA -0.073 57.897 58.100 -0.218 0.000 1.424 530 Y CB 1.043 39.248 38.460 -0.425 0.000 1.326 530 Y HN 0.392 nan 8.280 nan 0.000 0.567 531 S N 1.153 116.756 115.700 -0.163 0.000 2.502 531 S HA 0.474 4.944 4.470 0.000 0.000 0.304 531 S C -1.500 172.793 174.600 -0.510 0.000 1.097 531 S CA -0.724 57.336 58.200 -0.233 0.000 1.045 531 S CB 0.273 63.398 63.200 -0.125 0.000 1.019 531 S HN 0.506 nan 8.310 nan 0.000 0.481 532 W N 3.333 124.275 121.300 -0.596 0.000 2.376 532 W HA 0.647 5.307 4.660 0.000 0.000 0.322 532 W C 0.680 176.651 176.519 -0.914 0.000 1.160 532 W CA -0.603 56.135 57.345 -1.011 0.000 1.218 532 W CB 0.782 28.906 29.460 -2.225 0.000 1.205 532 W HN 0.580 nan 8.180 nan 0.000 0.559 533 R N 1.858 122.161 120.500 -0.328 0.000 2.548 533 R HA 0.431 4.771 4.340 0.000 0.000 0.280 533 R C -1.241 175.095 176.300 0.060 0.000 1.061 533 R CA -0.615 55.408 56.100 -0.128 0.000 0.915 533 R CB 1.901 32.149 30.300 -0.085 0.000 1.210 533 R HN 0.393 nan 8.270 nan 0.000 0.442 534 S N 4.707 120.520 115.700 0.189 0.000 2.410 534 S HA 0.317 4.787 4.470 0.000 0.000 0.304 534 S C -1.779 172.908 174.600 0.144 0.000 1.095 534 S CA -1.836 56.505 58.200 0.235 0.000 1.089 534 S CB 1.371 64.774 63.200 0.338 0.000 0.968 534 S HN 0.562 nan 8.310 nan 0.000 0.480 535 P HA -0.076 nan 4.420 nan 0.000 0.217 535 P C 1.309 178.654 177.300 0.074 0.000 1.148 535 P CA 1.311 64.453 63.100 0.069 0.000 0.834 535 P CB 0.035 31.769 31.700 0.056 0.000 0.783 536 G N -1.004 107.852 108.800 0.093 0.000 2.490 536 G HA2 -0.090 3.870 3.960 0.000 0.000 0.211 536 G HA3 -0.090 3.870 3.960 0.000 0.000 0.211 536 G C 1.556 176.515 174.900 0.098 0.000 1.159 536 G CA 0.092 45.242 45.100 0.084 0.000 0.819 536 G HN 0.199 nan 8.290 nan 0.000 0.539 537 R N -0.101 120.481 120.500 0.137 0.000 2.308 537 R HA 0.352 4.692 4.340 0.000 0.000 0.202 537 R C 0.991 177.390 176.300 0.165 0.000 0.898 537 R CA 0.517 56.710 56.100 0.155 0.000 1.046 537 R CB 0.553 30.973 30.300 0.200 0.000 1.026 537 R HN 0.440 nan 8.270 nan 0.000 0.512 538 G N 1.120 110.017 108.800 0.161 0.000 2.663 538 G HA2 -0.245 3.715 3.960 0.000 0.000 0.686 538 G HA3 -0.245 3.715 3.960 0.000 0.000 0.686 538 G C -0.333 174.674 174.900 0.178 0.000 1.288 538 G CA -0.459 44.723 45.100 0.136 0.000 0.836 538 G HN 0.231 nan 8.290 nan 0.000 0.584 539 S N -0.020 115.750 115.700 0.117 0.000 2.563 539 S HA 0.203 4.673 4.470 0.000 0.000 0.284 539 S C 1.339 176.049 174.600 0.182 0.000 1.331 539 S CA 0.878 59.131 58.200 0.089 0.000 1.047 539 S CB 0.562 63.801 63.200 0.065 0.000 0.859 539 S HN 0.888 nan 8.310 nan 0.000 0.514 540 W N 1.812 123.045 121.300 -0.112 0.000 2.333 540 W HA -0.071 4.589 4.660 0.000 0.000 0.316 540 W C 2.103 178.421 176.519 -0.334 0.000 1.215 540 W CA 0.159 57.162 57.345 -0.569 0.000 1.278 540 W CB -1.789 27.090 29.460 -0.968 0.000 1.154 540 W HN 0.886 nan 8.180 nan 0.000 0.486 541 F N 1.172 121.124 119.950 0.003 0.000 2.065 541 F HA -0.283 4.244 4.527 0.000 0.000 0.298 541 F C 2.186 178.016 175.800 0.050 0.000 1.112 541 F CA 2.232 60.250 58.000 0.031 0.000 1.212 541 F CB -0.968 38.060 39.000 0.046 0.000 0.975 541 F HN -0.286 nan 8.300 nan 0.000 0.476 542 V N 0.517 120.384 119.914 -0.078 0.000 2.343 542 V HA -0.324 3.796 4.120 0.000 0.000 0.247 542 V C 2.399 178.439 176.094 -0.090 0.000 1.051 542 V CA 2.198 64.396 62.300 -0.170 0.000 1.036 542 V CB -0.922 30.895 31.823 -0.011 0.000 0.654 542 V HN 0.418 nan 8.190 nan 0.000 0.451 543 Q N -0.118 119.704 119.800 0.036 0.000 2.014 543 Q HA -0.256 4.084 4.340 0.000 0.000 0.207 543 Q C 2.488 178.546 176.000 0.096 0.000 0.993 543 Q CA 2.091 57.967 55.803 0.122 0.000 0.850 543 Q CB -0.507 28.408 28.738 0.296 0.000 0.916 543 Q HN 0.665 nan 8.270 nan 0.000 0.417 544 A N 1.005 123.892 122.820 0.112 0.000 1.859 544 A HA -0.241 4.079 4.320 0.000 0.000 0.217 544 A C 2.076 179.647 177.584 -0.022 0.000 1.198 544 A CA 1.677 53.779 52.037 0.109 0.000 0.629 544 A CB -1.017 18.071 19.000 0.147 0.000 0.830 544 A HN 0.375 nan 8.150 nan 0.000 0.446 545 L N 0.060 121.167 121.223 -0.193 0.000 1.978 545 L HA -0.242 4.098 4.340 0.000 0.000 0.218 545 L C 2.592 179.395 176.870 -0.112 0.000 1.075 545 L CA 2.409 57.108 54.840 -0.234 0.000 0.767 545 L CB -1.230 40.525 42.059 -0.507 0.000 0.890 545 L HN 0.522 nan 8.230 nan 0.000 0.434 546 C N -1.024 118.216 119.300 -0.101 0.000 2.413 546 C HA -0.202 4.258 4.460 0.000 0.000 0.277 546 C C 3.253 178.226 174.990 -0.028 0.000 1.228 546 C CA 1.352 60.337 59.018 -0.056 0.000 1.731 546 C CB -1.219 26.497 27.740 -0.040 0.000 2.042 546 C HN 0.839 nan 8.230 nan 0.000 0.468 547 S N 1.033 116.727 115.700 -0.011 0.000 2.369 547 S HA -0.189 4.281 4.470 0.000 0.000 0.225 547 S C 1.751 176.347 174.600 -0.006 0.000 1.043 547 S CA 2.242 60.438 58.200 -0.007 0.000 1.074 547 S CB -0.431 62.773 63.200 0.007 0.000 0.962 547 S HN 0.439 nan 8.310 nan 0.000 0.433 548 I N 1.800 122.380 120.570 0.017 0.000 2.127 548 I HA -0.140 4.030 4.170 0.000 0.000 0.241 548 I C 2.581 178.730 176.117 0.054 0.000 1.075 548 I CA 1.288 62.622 61.300 0.056 0.000 1.334 548 I CB -1.683 36.365 38.000 0.080 0.000 1.040 548 I HN 0.377 nan 8.210 nan 0.000 0.405 549 L N 0.426 121.669 121.223 0.034 0.000 2.081 549 L HA -0.243 4.097 4.340 0.000 0.000 0.212 549 L C 2.572 179.449 176.870 0.012 0.000 1.080 549 L CA 1.441 56.304 54.840 0.039 0.000 0.754 549 L CB -0.507 41.551 42.059 -0.001 0.000 0.893 549 L HN 0.340 nan 8.230 nan 0.000 0.433 550 E N -0.239 119.950 120.200 -0.019 0.000 2.110 550 E HA -0.230 4.120 4.350 0.000 0.000 0.193 550 E C 2.018 178.575 176.600 -0.072 0.000 0.988 550 E CA 1.374 57.751 56.400 -0.039 0.000 0.804 550 E CB 0.017 29.692 29.700 -0.042 0.000 0.745 550 E HN 0.604 nan 8.360 nan 0.000 0.458 551 E N -0.487 119.640 120.200 -0.120 0.000 2.122 551 E HA -0.045 4.305 4.350 0.000 0.000 0.190 551 E C 1.386 177.717 176.600 -0.448 0.000 0.977 551 E CA 0.713 56.930 56.400 -0.304 0.000 0.820 551 E CB 0.226 29.687 29.700 -0.399 0.000 0.770 551 E HN 0.301 nan 8.360 nan 0.000 0.462 552 H N -1.270 117.824 119.070 0.041 0.000 3.058 552 H HA 0.215 4.771 4.556 0.000 0.000 0.266 552 H C 1.767 177.155 175.328 0.099 0.000 1.135 552 H CA 0.501 56.587 56.048 0.063 0.000 1.174 552 H CB 0.755 30.552 29.762 0.058 0.000 1.581 552 H HN 0.199 nan 8.280 nan 0.000 0.553 553 G N 1.430 110.340 108.800 0.183 0.000 2.507 553 G HA2 -0.276 3.684 3.960 0.000 0.000 0.221 553 G HA3 -0.276 3.684 3.960 0.000 0.000 0.221 553 G C 1.412 176.485 174.900 0.289 0.000 1.119 553 G CA 0.683 45.919 45.100 0.227 0.000 0.751 553 G HN 0.271 nan 8.290 nan 0.000 0.574 554 K N 0.004 120.527 120.400 0.205 0.000 2.440 554 K HA 0.191 4.511 4.320 0.000 0.000 0.206 554 K C 0.383 177.090 176.600 0.178 0.000 1.025 554 K CA 0.644 57.049 56.287 0.196 0.000 1.135 554 K CB 0.614 33.187 32.500 0.122 0.000 0.856 554 K HN 0.519 nan 8.250 nan 0.000 0.502 555 D N -1.263 119.266 120.400 0.216 0.000 2.497 555 D HA 0.071 4.711 4.640 0.000 0.000 0.256 555 D C -0.038 176.411 176.300 0.249 0.000 1.273 555 D CA -0.272 53.840 54.000 0.188 0.000 0.812 555 D CB 0.332 41.228 40.800 0.161 0.000 1.190 555 D HN -0.090 nan 8.370 nan 0.000 0.524 556 L N 0.648 122.028 121.223 0.262 0.000 2.341 556 L HA 0.469 4.810 4.340 0.000 0.000 0.267 556 L C 0.219 177.100 176.870 0.019 0.000 1.009 556 L CA -1.131 53.813 54.840 0.173 0.000 0.819 556 L CB 2.187 44.269 42.059 0.037 0.000 1.323 556 L HN 0.047 nan 8.230 nan 0.000 0.425 557 E N 0.990 121.039 120.200 -0.252 0.000 2.390 557 E HA -0.004 4.346 4.350 0.000 0.000 0.261 557 E C 0.736 177.114 176.600 -0.370 0.000 1.076 557 E CA -0.155 55.806 56.400 -0.730 0.000 0.905 557 E CB 1.380 30.654 29.700 -0.710 0.000 0.984 557 E HN 0.509 nan 8.360 nan 0.000 0.427 558 I N 3.903 124.224 120.570 -0.416 0.000 2.185 558 I HA -0.336 3.834 4.170 0.000 0.000 0.246 558 I C 1.949 178.004 176.117 -0.104 0.000 1.088 558 I CA 1.588 62.752 61.300 -0.227 0.000 1.347 558 I CB -0.090 37.761 38.000 -0.247 0.000 1.041 558 I HN 0.571 nan 8.210 nan 0.000 0.415 559 M N -0.665 118.863 119.600 -0.121 0.000 2.229 559 M HA -0.188 4.292 4.480 0.000 0.000 0.264 559 M C 2.213 178.494 176.300 -0.032 0.000 1.063 559 M CA 1.544 56.813 55.300 -0.051 0.000 1.114 559 M CB -1.276 31.293 32.600 -0.052 0.000 1.387 559 M HN 0.394 nan 8.290 nan 0.000 0.420 560 Q N -0.152 119.610 119.800 -0.063 0.000 2.079 560 Q HA -0.086 4.254 4.340 0.000 0.000 0.200 560 Q C 2.151 178.145 176.000 -0.010 0.000 0.974 560 Q CA 1.186 56.964 55.803 -0.041 0.000 0.840 560 Q CB -0.073 28.628 28.738 -0.063 0.000 0.898 560 Q HN 0.475 nan 8.270 nan 0.000 0.430 561 I N 0.715 121.285 120.570 -0.001 0.000 2.076 561 I HA -0.326 3.844 4.170 0.000 0.000 0.237 561 I C 2.236 178.395 176.117 0.069 0.000 1.059 561 I CA 1.311 62.642 61.300 0.051 0.000 1.317 561 I CB -0.386 37.663 38.000 0.083 0.000 1.037 561 I HN 0.205 nan 8.210 nan 0.000 0.398 562 L N -0.011 121.257 121.223 0.076 0.000 2.127 562 L HA -0.207 4.133 4.340 0.000 0.000 0.211 562 L C 2.610 179.549 176.870 0.115 0.000 1.089 562 L CA 1.383 56.294 54.840 0.118 0.000 0.757 562 L CB -0.921 41.219 42.059 0.134 0.000 0.899 562 L HN 0.301 nan 8.230 nan 0.000 0.434 563 T N -0.660 113.939 114.554 0.075 0.000 2.746 563 T HA -0.149 4.201 4.350 0.000 0.000 0.267 563 T C 2.009 176.754 174.700 0.075 0.000 1.039 563 T CA 1.146 63.286 62.100 0.068 0.000 1.142 563 T CB -0.115 68.776 68.868 0.038 0.000 0.866 563 T HN 0.307 nan 8.240 nan 0.000 0.444 564 R N 0.431 120.971 120.500 0.065 0.000 2.148 564 R HA 0.007 4.347 4.340 0.000 0.000 0.227 564 R C 2.362 178.723 176.300 0.101 0.000 1.103 564 R CA 0.719 56.861 56.100 0.071 0.000 0.983 564 R CB -0.454 29.881 30.300 0.060 0.000 0.874 564 R HN 0.271 nan 8.270 nan 0.000 0.451 565 V N 1.610 121.594 119.914 0.118 0.000 2.453 565 V HA -0.204 3.916 4.120 0.000 0.000 0.247 565 V C 1.762 177.975 176.094 0.198 0.000 1.048 565 V CA 1.498 63.887 62.300 0.147 0.000 1.049 565 V CB -0.460 31.447 31.823 0.141 0.000 0.672 565 V HN 0.313 nan 8.190 nan 0.000 0.457 566 N N 0.621 119.432 118.700 0.185 0.000 2.025 566 N HA -0.205 4.535 4.740 0.000 0.000 0.194 566 N C 1.727 177.332 175.510 0.157 0.000 1.044 566 N CA 2.007 55.163 53.050 0.176 0.000 0.851 566 N CB -0.575 37.989 38.487 0.129 0.000 1.036 566 N HN 0.540 nan 8.380 nan 0.000 0.422 567 D N 0.660 121.134 120.400 0.124 0.000 2.123 567 D HA -0.140 4.500 4.640 0.000 0.000 0.196 567 D C 1.990 178.372 176.300 0.137 0.000 0.992 567 D CA 0.917 54.981 54.000 0.107 0.000 0.833 567 D CB 0.102 40.948 40.800 0.077 0.000 0.954 567 D HN 0.007 nan 8.370 nan 0.000 0.455 568 R N 0.183 120.779 120.500 0.160 0.000 2.070 568 R HA -0.073 4.267 4.340 0.000 0.000 0.233 568 R C 2.328 178.849 176.300 0.369 0.000 1.137 568 R CA 0.843 57.068 56.100 0.207 0.000 0.945 568 R CB -0.865 29.547 30.300 0.187 0.000 0.845 568 R HN 0.201 nan 8.270 nan 0.000 0.430 569 V N 1.217 121.350 119.914 0.365 0.000 2.287 569 V HA -0.274 3.846 4.120 0.000 0.000 0.248 569 V C 2.582 178.906 176.094 0.383 0.000 1.053 569 V CA 2.061 64.602 62.300 0.402 0.000 1.027 569 V CB -0.910 31.085 31.823 0.287 0.000 0.646 569 V HN 0.450 nan 8.190 nan 0.000 0.447 570 A N -0.364 122.606 122.820 0.250 0.000 1.902 570 A HA -0.200 4.120 4.320 0.000 0.000 0.217 570 A C 2.350 180.006 177.584 0.120 0.000 1.181 570 A CA 1.830 53.969 52.037 0.170 0.000 0.623 570 A CB -0.386 18.688 19.000 0.123 0.000 0.818 570 A HN 0.546 nan 8.150 nan 0.000 0.443 571 R N -2.653 117.919 120.500 0.120 0.000 2.237 571 R HA 0.059 4.399 4.340 0.000 0.000 0.195 571 R C 1.640 177.949 176.300 0.015 0.000 0.956 571 R CA 0.933 57.067 56.100 0.056 0.000 1.029 571 R CB -0.077 30.254 30.300 0.051 0.000 0.972 571 R HN 0.718 nan 8.270 nan 0.000 0.493 572 H N -0.637 118.374 119.070 -0.099 0.000 2.586 572 H HA 0.247 4.803 4.556 0.000 0.000 0.273 572 H C -0.858 173.980 175.328 -0.816 0.000 0.997 572 H CA -0.054 55.745 56.048 -0.416 0.000 1.177 572 H CB 0.318 29.777 29.762 -0.505 0.000 1.471 572 H HN -0.147 nan 8.280 nan 0.000 0.538 573 F N 0.101 119.747 119.950 -0.507 0.000 2.551 573 F HA 0.448 4.975 4.527 0.000 0.000 0.316 573 F C -0.430 174.867 175.800 -0.839 0.000 1.089 573 F CA -1.009 56.417 58.000 -0.957 0.000 0.915 573 F CB 2.111 40.129 39.000 -1.636 0.000 1.186 573 F HN -0.039 nan 8.300 nan 0.000 0.456 574 E N 1.057 120.855 120.200 -0.670 0.000 2.307 574 E HA 0.322 4.672 4.350 0.000 0.000 0.280 574 E C -1.258 175.152 176.600 -0.317 0.000 0.900 574 E CA -0.567 55.590 56.400 -0.404 0.000 0.790 574 E CB 1.600 31.129 29.700 -0.285 0.000 1.261 574 E HN 0.660 nan 8.360 nan 0.000 0.405 575 S N 3.200 118.750 115.700 -0.250 0.000 2.560 575 S HA 0.188 4.658 4.470 0.000 0.000 0.284 575 S C -0.011 174.500 174.600 -0.149 0.000 1.327 575 S CA -0.416 57.602 58.200 -0.303 0.000 1.055 575 S CB 1.216 63.610 63.200 -1.344 0.000 0.868 575 S HN 0.479 nan 8.310 nan 0.000 0.506 576 Q N 1.210 121.013 119.800 0.004 0.000 2.316 576 Q HA 0.718 5.058 4.340 0.000 0.000 0.264 576 Q C -0.839 175.267 176.000 0.177 0.000 0.987 576 Q CA -0.205 55.678 55.803 0.134 0.000 0.852 576 Q CB 2.180 30.979 28.738 0.102 0.000 1.287 576 Q HN 0.837 nan 8.270 nan 0.000 0.448 577 S N 1.551 117.396 115.700 0.241 0.000 2.548 577 S HA 0.217 4.687 4.470 0.000 0.000 0.278 577 S C -0.591 174.081 174.600 0.121 0.000 1.150 577 S CA -0.643 57.680 58.200 0.204 0.000 0.907 577 S CB 0.848 64.235 63.200 0.312 0.000 1.108 577 S HN 0.637 nan 8.310 nan 0.000 0.459 578 D N 1.634 122.086 120.400 0.087 0.000 2.123 578 D HA -0.058 4.582 4.640 0.000 0.000 0.196 578 D C 0.457 176.788 176.300 0.051 0.000 0.992 578 D CA 1.111 55.131 54.000 0.034 0.000 0.833 578 D CB -0.034 40.794 40.800 0.046 0.000 0.954 578 D HN 0.592 nan 8.370 nan 0.000 0.455 579 D N 0.562 121.051 120.400 0.148 0.000 2.363 579 D HA -0.016 4.624 4.640 0.000 0.000 0.263 579 D C -1.452 174.964 176.300 0.194 0.000 1.258 579 D CA -1.554 52.566 54.000 0.200 0.000 0.907 579 D CB 1.249 42.275 40.800 0.377 0.000 1.107 579 D HN 0.048 nan 8.370 nan 0.000 0.495 580 P HA -0.154 nan 4.420 nan 0.000 0.228 580 P C 1.160 178.562 177.300 0.170 0.000 1.151 580 P CA 0.966 64.141 63.100 0.125 0.000 0.770 580 P CB 0.027 31.761 31.700 0.056 0.000 0.786 581 H N -1.077 117.949 119.070 -0.073 0.000 2.470 581 H HA 0.042 4.598 4.556 0.000 0.000 0.289 581 H C 0.276 175.385 175.328 -0.365 0.000 1.033 581 H CA 0.511 56.377 56.048 -0.303 0.000 1.331 581 H CB 0.043 29.453 29.762 -0.586 0.000 1.414 581 H HN 0.028 nan 8.280 nan 0.000 0.545 582 F N 0.299 120.367 119.950 0.197 0.000 2.923 582 F HA 0.184 4.711 4.527 0.000 0.000 0.314 582 F C -0.294 175.662 175.800 0.259 0.000 1.196 582 F CA -0.493 57.646 58.000 0.233 0.000 1.320 582 F CB -0.019 39.133 39.000 0.254 0.000 0.953 582 F HN 0.153 nan 8.300 nan 0.000 0.505 583 H N 0.166 119.349 119.070 0.188 0.000 2.466 583 H HA 0.373 4.929 4.556 0.000 0.000 0.338 583 H C 0.330 175.688 175.328 0.050 0.000 1.091 583 H CA -0.932 55.175 56.048 0.099 0.000 1.207 583 H CB 0.750 30.563 29.762 0.086 0.000 1.466 583 H HN 0.344 nan 8.280 nan 0.000 0.493 584 E N 1.677 121.575 120.200 -0.502 0.000 2.476 584 E HA -0.206 4.144 4.350 0.000 0.000 0.251 584 E C -0.505 175.996 176.600 -0.164 0.000 1.130 584 E CA 0.328 56.476 56.400 -0.420 0.000 0.736 584 E CB -0.629 28.748 29.700 -0.538 0.000 1.298 584 E HN 0.449 nan 8.360 nan 0.000 0.400 585 K N 0.967 121.308 120.400 -0.099 0.000 2.098 585 K HA 0.399 4.719 4.320 0.000 0.000 0.261 585 K C 0.632 177.273 176.600 0.069 0.000 0.987 585 K CA -0.386 55.941 56.287 0.065 0.000 0.916 585 K CB 1.019 33.689 32.500 0.283 0.000 1.039 585 K HN -0.066 nan 8.250 nan 0.000 0.455 586 K N 1.177 121.697 120.400 0.201 0.000 2.280 586 K HA 0.394 4.714 4.320 0.000 0.000 0.234 586 K C -0.502 176.348 176.600 0.417 0.000 1.028 586 K CA -0.779 55.655 56.287 0.246 0.000 0.882 586 K CB 1.634 34.218 32.500 0.141 0.000 1.194 586 K HN 0.543 nan 8.250 nan 0.000 0.458 587 Q N 0.569 120.625 119.800 0.427 0.000 2.377 587 Q HA 0.554 4.894 4.340 0.000 0.000 0.279 587 Q C -1.875 174.269 176.000 0.240 0.000 1.049 587 Q CA -0.795 55.246 55.803 0.398 0.000 0.825 587 Q CB 2.038 31.151 28.738 0.624 0.000 1.401 587 Q HN 0.473 nan 8.270 nan 0.000 0.404 588 I N 3.974 124.616 120.570 0.120 0.000 2.548 588 I HA 0.507 4.677 4.170 0.000 0.000 0.287 588 I C -2.757 173.380 176.117 0.035 0.000 1.103 588 I CA -2.203 59.142 61.300 0.075 0.000 1.049 588 I CB 2.091 40.095 38.000 0.007 0.000 1.232 588 I HN 0.528 nan 8.210 nan 0.000 0.429 589 P HA 0.241 nan 4.420 nan 0.000 0.282 589 P C -1.358 175.942 177.300 -0.001 0.000 1.286 589 P CA -0.385 62.714 63.100 -0.002 0.000 0.777 589 P CB 0.465 32.223 31.700 0.097 0.000 1.184 590 C N 0.507 119.809 119.300 0.003 0.000 2.599 590 C HA 0.477 4.937 4.460 0.000 0.000 0.354 590 C C -1.137 173.935 174.990 0.136 0.000 1.092 590 C CA -0.381 58.659 59.018 0.037 0.000 1.280 590 C CB -0.250 27.465 27.740 -0.041 0.000 1.829 590 C HN 0.236 nan 8.230 nan 0.000 0.454 591 V N 6.704 126.697 119.914 0.132 0.000 2.394 591 V HA 0.512 4.632 4.120 0.000 0.000 0.282 591 V C -0.048 176.152 176.094 0.178 0.000 1.031 591 V CA -0.308 62.097 62.300 0.175 0.000 0.881 591 V CB 1.600 33.505 31.823 0.137 0.000 0.982 591 V HN 0.711 nan 8.190 nan 0.000 0.451 592 V N 3.957 124.028 119.914 0.262 0.000 2.357 592 V HA 0.471 4.591 4.120 0.000 0.000 0.284 592 V C 0.179 176.429 176.094 0.261 0.000 1.018 592 V CA -0.220 62.231 62.300 0.252 0.000 0.841 592 V CB 1.511 33.525 31.823 0.319 0.000 0.991 592 V HN 0.830 nan 8.190 nan 0.000 0.437 593 S N 4.366 120.170 115.700 0.173 0.000 2.454 593 S HA 0.704 5.174 4.470 0.000 0.000 0.306 593 S C 0.097 174.783 174.600 0.143 0.000 1.100 593 S CA -0.563 57.725 58.200 0.146 0.000 1.087 593 S CB 1.245 64.496 63.200 0.085 0.000 1.019 593 S HN 0.663 nan 8.310 nan 0.000 0.480 594 M N 4.602 124.302 119.600 0.167 0.000 2.416 594 M HA 0.423 4.903 4.480 0.000 0.000 0.337 594 M C -0.463 175.908 176.300 0.118 0.000 1.074 594 M CA 0.070 55.465 55.300 0.158 0.000 0.968 594 M CB 0.410 33.152 32.600 0.237 0.000 1.472 594 M HN 0.502 nan 8.290 nan 0.000 0.539 595 L N 0.453 121.724 121.223 0.080 0.000 2.483 595 L HA 0.147 4.488 4.340 0.000 0.000 0.276 595 L C 1.128 178.015 176.870 0.029 0.000 1.213 595 L CA 0.364 55.225 54.840 0.035 0.000 0.843 595 L CB 0.324 42.381 42.059 -0.003 0.000 1.107 595 L HN 0.382 nan 8.230 nan 0.000 0.487 596 T N -2.436 112.129 114.554 0.018 0.000 3.132 596 T HA 0.310 4.660 4.350 0.000 0.000 0.274 596 T C 0.260 174.963 174.700 0.005 0.000 1.011 596 T CA -0.413 61.697 62.100 0.018 0.000 0.899 596 T CB 0.247 69.132 68.868 0.027 0.000 1.089 596 T HN 0.421 nan 8.240 nan 0.000 0.543 597 K N 0.670 121.064 120.400 -0.011 0.000 2.571 597 K HA 0.402 4.722 4.320 0.000 0.000 0.289 597 K C -1.262 175.307 176.600 -0.051 0.000 1.028 597 K CA -0.568 55.708 56.287 -0.019 0.000 0.895 597 K CB 1.758 34.250 32.500 -0.013 0.000 1.534 597 K HN 0.183 nan 8.250 nan 0.000 0.421 598 E N 1.042 121.209 120.200 -0.055 0.000 2.289 598 E HA 0.227 4.577 4.350 0.000 0.000 0.278 598 E C -0.738 175.749 176.600 -0.187 0.000 1.032 598 E CA -0.634 55.686 56.400 -0.133 0.000 0.854 598 E CB 0.835 30.485 29.700 -0.083 0.000 1.046 598 E HN 0.143 nan 8.360 nan 0.000 0.409 599 L N 4.802 125.822 121.223 -0.339 0.000 2.287 599 L HA 0.373 4.713 4.340 0.000 0.000 0.287 599 L C -1.786 174.712 176.870 -0.620 0.000 1.022 599 L CA -0.423 54.189 54.840 -0.380 0.000 0.814 599 L CB 0.363 42.198 42.059 -0.374 0.000 1.217 599 L HN 0.408 nan 8.230 nan 0.000 0.420 600 Y N 4.653 124.754 120.300 -0.331 0.000 2.391 600 Y HA 0.390 4.941 4.550 0.000 0.000 0.341 600 Y C -0.094 175.638 175.900 -0.280 0.000 0.965 600 Y CA -0.440 57.480 58.100 -0.301 0.000 1.067 600 Y CB 1.621 40.005 38.460 -0.126 0.000 1.199 600 Y HN 0.483 nan 8.280 nan 0.000 0.450 601 F N 0.788 120.835 119.950 0.162 0.000 2.676 601 F HA 0.158 4.685 4.527 0.000 0.000 0.300 601 F C 0.928 176.772 175.800 0.074 0.000 1.160 601 F CA -0.309 57.742 58.000 0.085 0.000 1.401 601 F CB -0.600 38.431 39.000 0.052 0.000 1.037 601 F HN 0.340 nan 8.300 nan 0.000 0.522 602 S N -2.283 113.540 115.700 0.204 0.000 2.874 602 S HA 0.585 5.055 4.470 0.000 0.000 0.318 602 S C -0.153 174.480 174.600 0.056 0.000 1.109 602 S CA -1.029 57.239 58.200 0.114 0.000 0.878 602 S CB 0.940 64.186 63.200 0.077 0.000 1.307 602 S HN 0.081 nan 8.310 nan 0.000 0.592 603 Q N 0.000 119.812 119.800 0.019 0.000 2.315 603 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 603 Q CA 0.000 55.802 55.803 -0.002 0.000 1.022 603 Q CB 0.000 28.721 28.738 -0.029 0.000 1.108 603 Q HN 0.000 nan 8.270 nan 0.000 0.481