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 3ibc_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 0.000 175.907 175.900 0.012 0.000 1.272 511 Y CA 0.000 58.106 58.100 0.010 0.000 1.940 511 Y CB 0.000 38.466 38.460 0.010 0.000 1.050 512 K N 0.933 121.293 120.400 -0.066 0.000 2.209 512 K HA 0.584 4.908 4.320 0.007 0.000 0.238 512 K C -1.548 175.043 176.600 -0.015 0.000 1.028 512 K CA -0.641 55.563 56.287 -0.139 0.000 0.935 512 K CB 1.378 33.805 32.500 -0.122 0.000 1.162 512 K HN 0.224 nan 8.250 nan 0.000 0.485 513 I N 1.011 121.570 120.570 -0.019 0.000 2.802 513 I HA 0.265 4.439 4.170 0.007 0.000 0.298 513 I C -2.423 173.709 176.117 0.026 0.000 1.176 513 I CA -2.337 58.971 61.300 0.013 0.000 1.025 513 I CB 1.740 39.745 38.000 0.009 0.000 1.243 513 I HN 0.441 nan 8.210 nan 0.000 0.424 514 P HA 0.178 nan 4.420 nan 0.000 0.271 514 P C 0.764 178.110 177.300 0.077 0.000 1.216 514 P CA -0.437 62.696 63.100 0.054 0.000 0.776 514 P CB 0.610 32.346 31.700 0.059 0.000 0.881 515 V N -0.464 119.495 119.914 0.076 0.000 3.041 515 V HA -0.062 4.062 4.120 0.007 0.000 0.260 515 V C 1.102 177.306 176.094 0.184 0.000 1.105 515 V CA 1.324 63.691 62.300 0.111 0.000 1.125 515 V CB -0.755 31.114 31.823 0.076 0.000 0.730 515 V HN 0.364 nan 8.190 nan 0.000 0.479 516 E N 1.334 121.616 120.200 0.137 0.000 2.472 516 E HA 0.395 4.749 4.350 0.007 0.000 0.196 516 E C 1.220 178.008 176.600 0.313 0.000 1.033 516 E CA 0.651 57.128 56.400 0.128 0.000 0.886 516 E CB 0.319 30.024 29.700 0.009 0.000 0.944 516 E HN 0.751 nan 8.360 nan 0.000 0.492 517 A N 1.734 124.705 122.820 0.252 0.000 2.425 517 A HA 0.101 4.425 4.320 0.007 0.000 0.242 517 A C 0.247 177.970 177.584 0.231 0.000 1.077 517 A CA 0.098 52.261 52.037 0.210 0.000 0.781 517 A CB 0.120 19.189 19.000 0.115 0.000 1.020 517 A HN 0.228 nan 8.150 nan 0.000 0.494 518 D N -1.498 118.985 120.400 0.139 0.000 2.981 518 D HA -0.155 4.489 4.640 0.007 0.000 0.223 518 D C -0.780 175.483 176.300 -0.063 0.000 1.151 518 D CA 1.365 55.376 54.000 0.018 0.000 0.827 518 D CB -1.741 39.018 40.800 -0.068 0.000 1.101 518 D HN 0.393 nan 8.370 nan 0.000 0.426 519 F N 0.159 120.135 119.950 0.043 0.000 2.480 519 F HA 0.652 5.183 4.527 0.006 0.000 0.329 519 F C 0.505 176.328 175.800 0.038 0.000 1.091 519 F CA -0.817 57.198 58.000 0.026 0.000 0.972 519 F CB 1.778 40.893 39.000 0.193 0.000 1.150 519 F HN -0.094 nan 8.300 nan 0.000 0.467 520 L N 3.624 124.872 121.223 0.042 0.000 2.464 520 L HA 0.610 4.954 4.340 0.007 0.000 0.266 520 L C -1.925 174.835 176.870 -0.185 0.000 0.965 520 L CA -0.414 54.463 54.840 0.061 0.000 0.833 520 L CB 1.336 43.405 42.059 0.016 0.000 1.296 520 L HN 0.427 nan 8.230 nan 0.000 0.405 521 F N 3.736 123.713 119.950 0.045 0.000 2.467 521 F HA 0.704 5.235 4.527 0.006 0.000 0.336 521 F C 0.333 176.078 175.800 -0.092 0.000 1.123 521 F CA -0.615 57.327 58.000 -0.096 0.000 0.964 521 F CB 2.163 41.079 39.000 -0.141 0.000 1.136 521 F HN 0.467 nan 8.300 nan 0.000 0.447 522 A N 4.118 126.921 122.820 -0.027 0.000 2.399 522 A HA 0.623 4.947 4.320 0.007 0.000 0.327 522 A C -1.554 175.976 177.584 -0.091 0.000 1.367 522 A CA -0.445 51.643 52.037 0.085 0.000 0.842 522 A CB -0.398 18.748 19.000 0.243 0.000 1.142 522 A HN 0.673 nan 8.150 nan 0.000 0.495 523 Y N 1.356 121.608 120.300 -0.080 0.000 2.308 523 Y HA 0.231 4.785 4.550 0.006 0.000 0.329 523 Y C 1.844 177.299 175.900 -0.742 0.000 1.111 523 Y CA 0.487 58.416 58.100 -0.285 0.000 1.179 523 Y CB 1.605 39.978 38.460 -0.146 0.000 1.201 523 Y HN 0.784 nan 8.280 nan 0.000 0.483 524 S N -0.306 114.864 115.700 -0.884 0.000 2.447 524 S HA -0.059 4.415 4.470 0.007 0.000 0.233 524 S C 0.734 175.096 174.600 -0.395 0.000 1.006 524 S CA 1.066 58.563 58.200 -1.171 0.000 0.957 524 S CB -0.102 62.730 63.200 -0.614 0.000 0.773 524 S HN 0.708 nan 8.310 nan 0.000 0.507 525 T N 0.378 114.804 114.554 -0.213 0.000 2.787 525 T HA 0.552 4.906 4.350 0.007 0.000 0.297 525 T C -0.723 173.910 174.700 -0.112 0.000 1.221 525 T CA -0.319 61.713 62.100 -0.114 0.000 1.006 525 T CB 1.351 70.174 68.868 -0.076 0.000 1.328 525 T HN 0.430 nan 8.240 nan 0.000 0.509 526 V N 0.614 120.451 119.914 -0.130 0.000 3.036 526 V HA 0.688 4.812 4.120 0.007 0.000 0.308 526 V C -2.548 173.493 176.094 -0.088 0.000 1.070 526 V CA -2.118 60.095 62.300 -0.144 0.000 1.056 526 V CB -0.158 31.551 31.823 -0.190 0.000 1.084 526 V HN 0.737 nan 8.190 nan 0.000 0.471 527 P HA 0.302 nan 4.420 nan 0.000 0.265 527 P C 0.922 178.251 177.300 0.048 0.000 1.193 527 P CA 1.797 64.839 63.100 -0.097 0.000 0.765 527 P CB 0.624 32.244 31.700 -0.134 0.000 0.823 528 G N 0.643 109.426 108.800 -0.029 0.000 2.199 528 G HA2 -0.253 3.711 3.960 0.007 0.000 0.254 528 G HA3 -0.253 3.711 3.960 0.007 0.000 0.254 528 G C -0.170 174.593 174.900 -0.228 0.000 0.982 528 G CA -0.237 44.800 45.100 -0.106 0.000 0.632 528 G HN 0.433 nan 8.290 nan 0.000 0.529 529 Y N -1.052 119.134 120.300 -0.190 0.000 2.631 529 Y HA 0.771 5.324 4.550 0.005 0.000 0.328 529 Y C 0.565 176.330 175.900 -0.224 0.000 1.118 529 Y CA -1.596 56.375 58.100 -0.215 0.000 1.206 529 Y CB 0.581 38.977 38.460 -0.107 0.000 1.337 529 Y HN 0.069 nan 8.280 nan 0.000 0.515 530 Y N -0.280 119.980 120.300 -0.067 0.000 2.326 530 Y HA 0.439 4.992 4.550 0.005 0.000 0.324 530 Y C 0.375 175.994 175.900 -0.468 0.000 1.291 530 Y CA -1.018 56.860 58.100 -0.370 0.000 1.348 530 Y CB 1.375 39.434 38.460 -0.668 0.000 1.294 530 Y HN 0.351 nan 8.280 nan 0.000 0.525 531 S N 0.828 116.248 115.700 -0.466 0.000 2.521 531 S HA 0.541 5.015 4.470 0.007 0.000 0.295 531 S C -1.718 172.353 174.600 -0.881 0.000 1.098 531 S CA -0.665 57.237 58.200 -0.496 0.000 0.999 531 S CB 0.321 63.358 63.200 -0.271 0.000 1.034 531 S HN 0.499 nan 8.310 nan 0.000 0.483 532 W N 3.427 124.326 121.300 -0.669 0.000 2.417 532 W HA 0.656 5.324 4.660 0.013 0.000 0.317 532 W C 0.550 176.506 176.519 -0.938 0.000 1.121 532 W CA -0.731 55.978 57.345 -1.061 0.000 1.208 532 W CB 0.871 29.043 29.460 -2.148 0.000 1.253 532 W HN 0.572 nan 8.180 nan 0.000 0.533 533 R N 2.058 122.357 120.500 -0.335 0.000 2.574 533 R HA 0.477 4.821 4.340 0.007 0.000 0.288 533 R C -1.089 175.229 176.300 0.031 0.000 1.004 533 R CA -0.601 55.416 56.100 -0.138 0.000 0.895 533 R CB 1.920 32.157 30.300 -0.106 0.000 1.191 533 R HN 0.401 nan 8.270 nan 0.000 0.444 534 S N 4.717 120.504 115.700 0.144 0.000 2.422 534 S HA 0.306 4.780 4.470 0.007 0.000 0.298 534 S C -1.778 172.897 174.600 0.125 0.000 1.118 534 S CA -1.775 56.541 58.200 0.193 0.000 1.083 534 S CB 1.360 64.734 63.200 0.290 0.000 0.971 534 S HN 0.572 nan 8.310 nan 0.000 0.478 535 P HA -0.042 nan 4.420 nan 0.000 0.221 535 P C 1.110 178.453 177.300 0.072 0.000 1.141 535 P CA 1.100 64.243 63.100 0.070 0.000 0.794 535 P CB 0.077 31.816 31.700 0.065 0.000 0.764 536 G N -1.453 107.401 108.800 0.091 0.000 2.720 536 G HA2 -0.030 3.934 3.960 0.007 0.000 0.204 536 G HA3 -0.030 3.934 3.960 0.007 0.000 0.204 536 G C 1.520 176.475 174.900 0.092 0.000 1.113 536 G CA -0.052 45.097 45.100 0.082 0.000 0.805 536 G HN 0.163 nan 8.290 nan 0.000 0.536 537 R N 0.082 120.658 120.500 0.127 0.000 2.265 537 R HA 0.333 4.677 4.340 0.007 0.000 0.194 537 R C 1.111 177.494 176.300 0.137 0.000 0.931 537 R CA 0.564 56.749 56.100 0.142 0.000 1.032 537 R CB 0.418 30.839 30.300 0.202 0.000 0.980 537 R HN 0.419 nan 8.270 nan 0.000 0.497 538 G N 1.219 110.095 108.800 0.127 0.000 2.707 538 G HA2 -0.261 3.703 3.960 0.007 0.000 0.686 538 G HA3 -0.261 3.703 3.960 0.007 0.000 0.686 538 G C -0.222 174.753 174.900 0.126 0.000 1.315 538 G CA -0.383 44.775 45.100 0.098 0.000 0.832 538 G HN 0.281 nan 8.290 nan 0.000 0.573 539 S N -0.161 115.583 115.700 0.074 0.000 2.566 539 S HA 0.215 4.689 4.470 0.007 0.000 0.280 539 S C 1.297 175.972 174.600 0.126 0.000 1.343 539 S CA 0.923 59.153 58.200 0.050 0.000 1.036 539 S CB 0.607 63.825 63.200 0.030 0.000 0.866 539 S HN 0.883 nan 8.310 nan 0.000 0.526 540 W N 1.305 122.488 121.300 -0.195 0.000 2.354 540 W HA -0.018 4.644 4.660 0.002 0.000 0.315 540 W C 2.159 178.472 176.519 -0.342 0.000 1.206 540 W CA -0.018 56.950 57.345 -0.630 0.000 1.290 540 W CB -1.734 27.159 29.460 -0.946 0.000 1.152 540 W HN 0.885 nan 8.180 nan 0.000 0.489 541 F N 1.050 121.001 119.950 0.002 0.000 2.091 541 F HA -0.253 4.277 4.527 0.006 0.000 0.299 541 F C 2.128 177.936 175.800 0.014 0.000 1.103 541 F CA 2.044 60.052 58.000 0.014 0.000 1.228 541 F CB -0.852 38.162 39.000 0.023 0.000 0.984 541 F HN -0.297 nan 8.300 nan 0.000 0.477 542 V N 0.371 120.226 119.914 -0.097 0.000 2.358 542 V HA -0.287 3.837 4.120 0.007 0.000 0.246 542 V C 2.340 178.354 176.094 -0.133 0.000 1.047 542 V CA 2.055 64.244 62.300 -0.186 0.000 1.035 542 V CB -0.871 30.936 31.823 -0.027 0.000 0.658 542 V HN 0.384 nan 8.190 nan 0.000 0.452 543 Q N 0.085 119.861 119.800 -0.039 0.000 2.002 543 Q HA -0.237 4.107 4.340 0.007 0.000 0.204 543 Q C 2.483 178.471 176.000 -0.022 0.000 0.988 543 Q CA 2.083 57.892 55.803 0.010 0.000 0.843 543 Q CB -0.486 28.317 28.738 0.108 0.000 0.908 543 Q HN 0.660 nan 8.270 nan 0.000 0.420 544 A N 0.856 123.656 122.820 -0.033 0.000 1.865 544 A HA -0.215 4.109 4.320 0.007 0.000 0.217 544 A C 2.080 179.606 177.584 -0.096 0.000 1.191 544 A CA 1.457 53.480 52.037 -0.022 0.000 0.623 544 A CB -0.882 18.133 19.000 0.026 0.000 0.826 544 A HN 0.358 nan 8.150 nan 0.000 0.444 545 L N 0.017 121.090 121.223 -0.249 0.000 1.956 545 L HA -0.250 4.094 4.340 0.007 0.000 0.216 545 L C 2.588 179.375 176.870 -0.139 0.000 1.073 545 L CA 2.570 57.247 54.840 -0.272 0.000 0.762 545 L CB -1.044 40.713 42.059 -0.502 0.000 0.889 545 L HN 0.494 nan 8.230 nan 0.000 0.433 546 C N -1.189 118.033 119.300 -0.129 0.000 2.401 546 C HA -0.196 4.268 4.460 0.007 0.000 0.276 546 C C 3.250 178.212 174.990 -0.048 0.000 1.233 546 C CA 1.288 60.259 59.018 -0.078 0.000 1.753 546 C CB -1.202 26.499 27.740 -0.065 0.000 2.029 546 C HN 0.808 nan 8.230 nan 0.000 0.478 547 S N 0.788 116.466 115.700 -0.037 0.000 2.359 547 S HA -0.152 4.322 4.470 0.007 0.000 0.222 547 S C 1.728 176.322 174.600 -0.010 0.000 1.038 547 S CA 1.888 60.077 58.200 -0.019 0.000 1.051 547 S CB -0.289 62.908 63.200 -0.006 0.000 0.944 547 S HN 0.456 nan 8.310 nan 0.000 0.433 548 I N 1.539 122.115 120.570 0.010 0.000 2.286 548 I HA -0.089 4.085 4.170 0.007 0.000 0.248 548 I C 2.369 178.522 176.117 0.060 0.000 1.115 548 I CA 1.027 62.365 61.300 0.063 0.000 1.392 548 I CB -1.502 36.547 38.000 0.083 0.000 1.065 548 I HN 0.365 nan 8.210 nan 0.000 0.418 549 L N 0.412 121.648 121.223 0.023 0.000 2.093 549 L HA -0.179 4.165 4.340 0.007 0.000 0.208 549 L C 2.553 179.423 176.870 -0.001 0.000 1.085 549 L CA 1.171 56.028 54.840 0.028 0.000 0.755 549 L CB -0.401 41.652 42.059 -0.009 0.000 0.904 549 L HN 0.269 nan 8.230 nan 0.000 0.435 550 E N -0.110 120.072 120.200 -0.030 0.000 2.038 550 E HA -0.296 4.058 4.350 0.007 0.000 0.195 550 E C 2.036 178.588 176.600 -0.081 0.000 1.000 550 E CA 1.548 57.920 56.400 -0.047 0.000 0.803 550 E CB -0.048 29.623 29.700 -0.048 0.000 0.750 550 E HN 0.290 nan 8.360 nan 0.000 0.448 551 E N 0.092 120.210 120.200 -0.136 0.000 2.072 551 E HA -0.151 4.203 4.350 0.007 0.000 0.191 551 E C 1.100 177.390 176.600 -0.518 0.000 0.985 551 E CA 1.292 57.490 56.400 -0.337 0.000 0.801 551 E CB 0.165 29.618 29.700 -0.413 0.000 0.750 551 E HN 0.346 nan 8.360 nan 0.000 0.452 552 H N -2.226 116.867 119.070 0.039 0.000 3.052 552 H HA 0.302 4.862 4.556 0.006 0.000 0.257 552 H C 1.425 176.806 175.328 0.087 0.000 1.193 552 H CA 0.398 56.481 56.048 0.057 0.000 1.072 552 H CB 0.565 30.359 29.762 0.054 0.000 1.685 552 H HN 0.240 nan 8.280 nan 0.000 0.630 553 G N 1.818 110.711 108.800 0.155 0.000 2.556 553 G HA2 -0.332 3.632 3.960 0.007 0.000 0.220 553 G HA3 -0.332 3.632 3.960 0.007 0.000 0.220 553 G C 1.559 176.613 174.900 0.257 0.000 1.156 553 G CA 1.087 46.298 45.100 0.186 0.000 0.766 553 G HN 0.219 nan 8.290 nan 0.000 0.583 554 K N 0.406 120.921 120.400 0.192 0.000 2.379 554 K HA 0.181 4.505 4.320 0.007 0.000 0.194 554 K C 1.459 178.178 176.600 0.199 0.000 1.031 554 K CA 1.086 57.494 56.287 0.201 0.000 1.037 554 K CB 0.362 32.939 32.500 0.128 0.000 0.824 554 K HN 0.606 nan 8.250 nan 0.000 0.516 555 D N -1.118 119.404 120.400 0.203 0.000 2.407 555 D HA 0.082 4.726 4.640 0.007 0.000 0.208 555 D C 0.012 176.458 176.300 0.244 0.000 1.083 555 D CA -0.086 54.029 54.000 0.193 0.000 0.844 555 D CB 0.349 41.245 40.800 0.160 0.000 0.967 555 D HN -0.057 nan 8.370 nan 0.000 0.506 556 L N 0.688 122.052 121.223 0.235 0.000 2.342 556 L HA 0.363 4.707 4.340 0.007 0.000 0.271 556 L C 0.283 177.131 176.870 -0.036 0.000 1.008 556 L CA -1.215 53.710 54.840 0.141 0.000 0.818 556 L CB 2.139 44.218 42.059 0.034 0.000 1.296 556 L HN 0.029 nan 8.230 nan 0.000 0.427 557 E N 1.219 121.247 120.200 -0.287 0.000 2.398 557 E HA -0.027 4.327 4.350 0.007 0.000 0.263 557 E C 0.780 177.139 176.600 -0.401 0.000 1.046 557 E CA -0.064 55.863 56.400 -0.788 0.000 0.908 557 E CB 1.244 30.526 29.700 -0.696 0.000 0.963 557 E HN 0.497 nan 8.360 nan 0.000 0.431 558 I N 4.472 124.774 120.570 -0.446 0.000 2.113 558 I HA -0.357 3.817 4.170 0.007 0.000 0.242 558 I C 1.954 177.996 176.117 -0.125 0.000 1.064 558 I CA 1.686 62.835 61.300 -0.252 0.000 1.320 558 I CB -0.141 37.691 38.000 -0.281 0.000 1.028 558 I HN 0.592 nan 8.210 nan 0.000 0.406 559 M N -0.448 119.072 119.600 -0.133 0.000 2.213 559 M HA -0.218 4.266 4.480 0.007 0.000 0.263 559 M C 2.204 178.477 176.300 -0.045 0.000 1.062 559 M CA 1.572 56.834 55.300 -0.062 0.000 1.105 559 M CB -1.282 31.283 32.600 -0.059 0.000 1.385 559 M HN 0.434 nan 8.290 nan 0.000 0.417 560 Q N -0.217 119.537 119.800 -0.077 0.000 2.050 560 Q HA -0.118 4.226 4.340 0.007 0.000 0.202 560 Q C 2.171 178.154 176.000 -0.028 0.000 0.980 560 Q CA 1.290 57.060 55.803 -0.055 0.000 0.840 560 Q CB -0.143 28.550 28.738 -0.075 0.000 0.898 560 Q HN 0.480 nan 8.270 nan 0.000 0.424 561 I N 0.827 121.385 120.570 -0.019 0.000 2.099 561 I HA -0.329 3.845 4.170 0.007 0.000 0.239 561 I C 2.281 178.424 176.117 0.043 0.000 1.066 561 I CA 1.301 62.617 61.300 0.028 0.000 1.324 561 I CB -0.354 37.680 38.000 0.057 0.000 1.037 561 I HN 0.207 nan 8.210 nan 0.000 0.401 562 L N -0.094 121.158 121.223 0.047 0.000 2.131 562 L HA -0.199 4.145 4.340 0.007 0.000 0.210 562 L C 2.581 179.504 176.870 0.087 0.000 1.092 562 L CA 1.383 56.273 54.840 0.084 0.000 0.759 562 L CB -0.895 41.222 42.059 0.098 0.000 0.903 562 L HN 0.296 nan 8.230 nan 0.000 0.435 563 T N -0.785 113.802 114.554 0.054 0.000 2.777 563 T HA -0.124 4.230 4.350 0.007 0.000 0.266 563 T C 2.031 176.765 174.700 0.056 0.000 1.040 563 T CA 1.003 63.133 62.100 0.051 0.000 1.141 563 T CB -0.095 68.788 68.868 0.025 0.000 0.868 563 T HN 0.296 nan 8.240 nan 0.000 0.444 564 R N 0.450 120.977 120.500 0.045 0.000 2.096 564 R HA -0.021 4.323 4.340 0.007 0.000 0.235 564 R C 2.466 178.812 176.300 0.076 0.000 1.127 564 R CA 0.916 57.046 56.100 0.050 0.000 0.968 564 R CB -0.715 29.609 30.300 0.039 0.000 0.861 564 R HN 0.254 nan 8.270 nan 0.000 0.440 565 V N 1.819 121.784 119.914 0.084 0.000 2.343 565 V HA -0.241 3.883 4.120 0.007 0.000 0.247 565 V C 1.712 177.897 176.094 0.152 0.000 1.051 565 V CA 1.751 64.112 62.300 0.101 0.000 1.036 565 V CB -0.571 31.301 31.823 0.082 0.000 0.654 565 V HN 0.301 nan 8.190 nan 0.000 0.451 566 N N 0.430 119.222 118.700 0.153 0.000 2.036 566 N HA -0.207 4.537 4.740 0.007 0.000 0.195 566 N C 1.655 177.244 175.510 0.131 0.000 1.037 566 N CA 1.957 55.099 53.050 0.152 0.000 0.855 566 N CB -0.530 38.026 38.487 0.114 0.000 1.033 566 N HN 0.582 nan 8.380 nan 0.000 0.423 567 D N -0.008 120.453 120.400 0.103 0.000 2.117 567 D HA -0.096 4.548 4.640 0.007 0.000 0.197 567 D C 2.056 178.423 176.300 0.111 0.000 0.987 567 D CA 0.845 54.899 54.000 0.090 0.000 0.829 567 D CB 0.077 40.916 40.800 0.065 0.000 0.961 567 D HN 0.143 nan 8.370 nan 0.000 0.460 568 R N -0.430 120.146 120.500 0.126 0.000 2.073 568 R HA -0.091 4.253 4.340 0.007 0.000 0.234 568 R C 2.168 178.615 176.300 0.245 0.000 1.134 568 R CA 1.296 57.488 56.100 0.154 0.000 0.952 568 R CB -0.301 30.079 30.300 0.134 0.000 0.850 568 R HN 0.091 nan 8.270 nan 0.000 0.433 569 V N 0.852 120.917 119.914 0.253 0.000 2.427 569 V HA -0.195 3.929 4.120 0.007 0.000 0.248 569 V C 2.385 178.646 176.094 0.279 0.000 1.051 569 V CA 1.796 64.278 62.300 0.303 0.000 1.048 569 V CB -0.656 31.334 31.823 0.278 0.000 0.666 569 V HN 0.547 nan 8.190 nan 0.000 0.456 570 A N 0.156 123.095 122.820 0.199 0.000 1.877 570 A HA -0.166 4.158 4.320 0.007 0.000 0.216 570 A C 2.257 179.911 177.584 0.116 0.000 1.186 570 A CA 1.553 53.678 52.037 0.146 0.000 0.620 570 A CB -0.287 18.774 19.000 0.103 0.000 0.822 570 A HN 0.543 nan 8.150 nan 0.000 0.443 571 R N -2.696 117.868 120.500 0.107 0.000 1.583 571 R HA 0.067 4.411 4.340 0.007 0.000 0.123 571 R C 1.886 178.207 176.300 0.035 0.000 1.213 571 R CA 0.159 56.291 56.100 0.053 0.000 1.768 571 R CB -1.076 29.247 30.300 0.039 0.000 0.787 571 R HN 0.604 nan 8.270 nan 0.000 0.619 572 H N 0.965 119.950 119.070 -0.141 0.000 2.193 572 H HA -0.243 4.317 4.556 0.008 0.000 0.232 572 H C -0.077 174.894 175.328 -0.595 0.000 1.191 572 H CA 2.028 57.849 56.048 -0.378 0.000 1.335 572 H CB -0.600 28.860 29.762 -0.503 0.000 1.653 572 H HN 0.081 nan 8.280 nan 0.000 0.631 573 F N 0.419 120.276 119.950 -0.154 0.000 2.371 573 F HA 0.439 4.970 4.527 0.005 0.000 0.329 573 F C 0.564 176.011 175.800 -0.588 0.000 1.107 573 F CA -0.056 57.566 58.000 -0.630 0.000 1.137 573 F CB 1.144 39.183 39.000 -1.600 0.000 1.214 573 F HN 0.153 nan 8.300 nan 0.000 0.536 574 E N 0.578 120.532 120.200 -0.410 0.000 2.531 574 E HA 0.202 4.556 4.350 0.007 0.000 0.323 574 E C -1.369 175.206 176.600 -0.042 0.000 0.908 574 E CA -0.517 55.786 56.400 -0.163 0.000 0.792 574 E CB 1.076 30.692 29.700 -0.140 0.000 1.360 574 E HN 0.628 nan 8.360 nan 0.000 0.394 575 S N 3.519 119.251 115.700 0.054 0.000 2.525 575 S HA 0.174 4.648 4.470 0.007 0.000 0.285 575 S C -0.018 174.515 174.600 -0.111 0.000 1.283 575 S CA -0.355 57.775 58.200 -0.117 0.000 1.072 575 S CB 1.115 63.695 63.200 -1.033 0.000 0.867 575 S HN 0.443 nan 8.310 nan 0.000 0.492 576 Q N 2.001 121.817 119.800 0.027 0.000 2.347 576 Q HA 0.689 5.033 4.340 0.007 0.000 0.262 576 Q C -0.597 175.523 176.000 0.200 0.000 0.980 576 Q CA 0.001 55.885 55.803 0.135 0.000 0.867 576 Q CB 1.856 30.673 28.738 0.131 0.000 1.242 576 Q HN 0.837 nan 8.270 nan 0.000 0.453 577 S N 1.731 117.638 115.700 0.345 0.000 2.541 577 S HA 0.359 4.833 4.470 0.007 0.000 0.271 577 S C -1.147 173.546 174.600 0.156 0.000 1.133 577 S CA -0.735 57.621 58.200 0.259 0.000 0.876 577 S CB 0.920 64.319 63.200 0.331 0.000 1.105 577 S HN 0.534 nan 8.310 nan 0.000 0.470 578 D N 2.624 123.059 120.400 0.059 0.000 2.881 578 D HA 0.216 4.860 4.640 0.007 0.000 0.240 578 D C -0.762 175.530 176.300 -0.014 0.000 1.249 578 D CA 0.307 54.275 54.000 -0.052 0.000 0.839 578 D CB 0.017 40.797 40.800 -0.032 0.000 1.042 578 D HN 0.526 nan 8.370 nan 0.000 0.475 579 D N -0.036 120.399 120.400 0.058 0.000 2.896 579 D HA 0.144 4.788 4.640 0.007 0.000 0.241 579 D C -1.650 174.750 176.300 0.167 0.000 1.188 579 D CA -1.871 52.172 54.000 0.071 0.000 0.879 579 D CB 2.550 43.365 40.800 0.025 0.000 1.553 579 D HN -0.244 nan 8.370 nan 0.000 0.515 580 P HA -0.220 nan 4.420 nan 0.000 0.217 580 P C 0.771 178.234 177.300 0.272 0.000 1.148 580 P CA 1.329 64.548 63.100 0.198 0.000 0.828 580 P CB 0.345 32.139 31.700 0.157 0.000 0.783 581 H N -1.498 117.658 119.070 0.144 0.000 2.372 581 H HA 0.161 4.719 4.556 0.003 0.000 0.301 581 H C 1.663 177.311 175.328 0.533 0.000 1.065 581 H CA 1.187 57.377 56.048 0.236 0.000 1.364 581 H CB -0.528 29.286 29.762 0.087 0.000 1.406 581 H HN 0.152 nan 8.280 nan 0.000 0.521 582 F N -0.985 119.152 119.950 0.312 0.000 2.727 582 F HA 0.064 4.593 4.527 0.003 0.000 0.302 582 F C 0.378 176.280 175.800 0.169 0.000 1.097 582 F CA -0.460 57.709 58.000 0.281 0.000 1.330 582 F CB 0.392 39.569 39.000 0.296 0.000 1.084 582 F HN 0.144 nan 8.300 nan 0.000 0.578 583 H N 1.590 120.804 119.070 0.239 0.000 2.620 583 H HA 0.118 4.681 4.556 0.011 0.000 0.313 583 H C 0.101 175.463 175.328 0.057 0.000 1.075 583 H CA -0.365 55.751 56.048 0.112 0.000 1.397 583 H CB 0.249 30.070 29.762 0.099 0.000 1.446 583 H HN 0.193 nan 8.280 nan 0.000 0.493 584 E N 2.417 122.343 120.200 -0.457 0.000 2.271 584 E HA -0.209 4.145 4.350 0.007 0.000 0.223 584 E C -0.540 175.963 176.600 -0.162 0.000 1.223 584 E CA 0.238 56.409 56.400 -0.383 0.000 0.704 584 E CB -0.550 28.838 29.700 -0.520 0.000 1.194 584 E HN 0.457 nan 8.360 nan 0.000 0.375 585 K N 1.042 121.355 120.400 -0.146 0.000 2.118 585 K HA 0.438 4.763 4.320 0.007 0.000 0.254 585 K C 0.548 177.170 176.600 0.036 0.000 0.961 585 K CA -0.624 55.646 56.287 -0.028 0.000 0.876 585 K CB 1.109 33.634 32.500 0.042 0.000 1.077 585 K HN -0.058 nan 8.250 nan 0.000 0.440 586 K N 1.206 121.706 120.400 0.165 0.000 2.211 586 K HA 0.389 4.713 4.320 0.007 0.000 0.237 586 K C -0.488 176.347 176.600 0.391 0.000 1.002 586 K CA -0.703 55.732 56.287 0.247 0.000 0.885 586 K CB 1.481 34.071 32.500 0.148 0.000 1.136 586 K HN 0.535 nan 8.250 nan 0.000 0.448 587 Q N 0.857 120.912 119.800 0.425 0.000 2.320 587 Q HA 0.479 4.823 4.340 0.007 0.000 0.272 587 Q C -1.845 174.301 176.000 0.243 0.000 1.023 587 Q CA -0.735 55.299 55.803 0.386 0.000 0.855 587 Q CB 1.932 31.029 28.738 0.598 0.000 1.367 587 Q HN 0.478 nan 8.270 nan 0.000 0.406 588 I N 4.776 125.410 120.570 0.106 0.000 2.478 588 I HA 0.527 4.701 4.170 0.007 0.000 0.287 588 I C -2.717 173.416 176.117 0.026 0.000 1.042 588 I CA -2.259 59.082 61.300 0.068 0.000 1.067 588 I CB 2.010 40.013 38.000 0.005 0.000 1.233 588 I HN 0.514 nan 8.210 nan 0.000 0.431 589 P HA 0.216 nan 4.420 nan 0.000 0.275 589 P C -1.369 175.938 177.300 0.010 0.000 1.270 589 P CA -0.382 62.720 63.100 0.004 0.000 0.791 589 P CB 0.463 32.246 31.700 0.138 0.000 1.089 590 C N 0.846 120.160 119.300 0.024 0.000 2.599 590 C HA 0.497 4.961 4.460 0.007 0.000 0.354 590 C C -1.100 173.993 174.990 0.172 0.000 1.092 590 C CA -0.347 58.713 59.018 0.070 0.000 1.280 590 C CB -0.228 27.517 27.740 0.010 0.000 1.829 590 C HN 0.250 nan 8.230 nan 0.000 0.454 591 V N 6.365 126.369 119.914 0.149 0.000 2.435 591 V HA 0.626 4.750 4.120 0.007 0.000 0.290 591 V C -0.178 176.024 176.094 0.180 0.000 1.030 591 V CA -0.387 62.020 62.300 0.179 0.000 0.881 591 V CB 1.719 33.623 31.823 0.136 0.000 0.983 591 V HN 0.699 nan 8.190 nan 0.000 0.445 592 V N 3.590 123.653 119.914 0.249 0.000 2.407 592 V HA 0.518 4.642 4.120 0.007 0.000 0.291 592 V C -0.025 176.224 176.094 0.259 0.000 1.018 592 V CA -0.231 62.206 62.300 0.228 0.000 0.842 592 V CB 1.665 33.631 31.823 0.238 0.000 0.996 592 V HN 0.865 nan 8.190 nan 0.000 0.426 593 S N 4.358 120.161 115.700 0.172 0.000 2.482 593 S HA 0.746 5.220 4.470 0.007 0.000 0.303 593 S C -0.014 174.673 174.600 0.146 0.000 1.091 593 S CA -0.551 57.742 58.200 0.156 0.000 1.057 593 S CB 1.462 64.716 63.200 0.091 0.000 1.031 593 S HN 0.640 nan 8.310 nan 0.000 0.485 594 M N 4.293 123.997 119.600 0.174 0.000 2.414 594 M HA 0.432 4.916 4.480 0.007 0.000 0.357 594 M C -0.520 175.853 176.300 0.121 0.000 1.059 594 M CA 0.067 55.463 55.300 0.160 0.000 0.959 594 M CB 0.385 33.129 32.600 0.241 0.000 1.522 594 M HN 0.509 nan 8.290 nan 0.000 0.551 595 L N 0.282 121.556 121.223 0.085 0.000 2.483 595 L HA 0.164 4.508 4.340 0.007 0.000 0.275 595 L C 1.221 178.109 176.870 0.030 0.000 1.220 595 L CA 0.363 55.226 54.840 0.039 0.000 0.833 595 L CB 0.342 42.403 42.059 0.003 0.000 1.102 595 L HN 0.398 nan 8.230 nan 0.000 0.490 596 T N -2.919 111.645 114.554 0.017 0.000 3.040 596 T HA 0.282 4.636 4.350 0.007 0.000 0.266 596 T C 0.330 175.033 174.700 0.006 0.000 1.005 596 T CA -0.370 61.740 62.100 0.017 0.000 0.906 596 T CB 0.377 69.258 68.868 0.023 0.000 1.082 596 T HN 0.366 nan 8.240 nan 0.000 0.531 597 K N 1.012 121.407 120.400 -0.008 0.000 2.522 597 K HA 0.477 4.801 4.320 0.007 0.000 0.275 597 K C -1.030 175.547 176.600 -0.038 0.000 1.006 597 K CA -0.549 55.731 56.287 -0.012 0.000 0.890 597 K CB 2.081 34.576 32.500 -0.007 0.000 1.475 597 K HN 0.225 nan 8.250 nan 0.000 0.441 598 E N 0.936 121.116 120.200 -0.033 0.000 2.331 598 E HA 0.245 4.599 4.350 0.007 0.000 0.272 598 E C -0.616 175.898 176.600 -0.144 0.000 1.036 598 E CA -0.669 55.672 56.400 -0.098 0.000 0.864 598 E CB 0.846 30.524 29.700 -0.038 0.000 1.035 598 E HN 0.153 nan 8.360 nan 0.000 0.408 599 L N 3.807 124.840 121.223 -0.318 0.000 2.313 599 L HA 0.413 4.757 4.340 0.007 0.000 0.283 599 L C -1.835 174.661 176.870 -0.624 0.000 1.013 599 L CA -0.446 54.173 54.840 -0.368 0.000 0.816 599 L CB 0.552 42.388 42.059 -0.372 0.000 1.236 599 L HN 0.412 nan 8.230 nan 0.000 0.419 600 Y N 4.277 124.375 120.300 -0.337 0.000 2.477 600 Y HA 0.449 5.003 4.550 0.007 0.000 0.347 600 Y C -0.442 175.286 175.900 -0.287 0.000 0.981 600 Y CA -0.382 57.536 58.100 -0.303 0.000 1.033 600 Y CB 1.787 40.173 38.460 -0.123 0.000 1.245 600 Y HN 0.449 nan 8.280 nan 0.000 0.455 601 F N 1.851 121.895 119.950 0.156 0.000 2.949 601 F HA 0.355 4.886 4.527 0.006 0.000 0.291 601 F C 0.391 176.233 175.800 0.071 0.000 1.214 601 F CA -0.416 57.633 58.000 0.081 0.000 1.381 601 F CB -0.546 38.481 39.000 0.045 0.000 1.066 601 F HN 0.403 nan 8.300 nan 0.000 0.520 602 S N -2.337 113.488 115.700 0.208 0.000 2.669 602 S HA 0.582 5.056 4.470 0.007 0.000 0.266 602 S C -0.826 173.808 174.600 0.058 0.000 1.149 602 S CA -1.117 57.155 58.200 0.119 0.000 0.842 602 S CB 1.565 64.826 63.200 0.102 0.000 1.160 602 S HN -0.021 nan 8.310 nan 0.000 0.487 603 Q N 0.000 119.814 119.800 0.024 0.000 2.315 603 Q HA 0.000 4.344 4.340 0.007 0.000 0.214 603 Q CA 0.000 55.799 55.803 -0.007 0.000 1.022 603 Q CB 0.000 28.707 28.738 -0.052 0.000 1.108 603 Q HN 0.000 nan 8.270 nan 0.000 0.481