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 1w1w_1_G DATA FIRST_RESID 483 DATA SEQUENCE KAIVQMAKIL RKELSEEKEV IFTDVLKSQA XXXXXXXXKR EASRGFFDIL DATA SEQUENCE SLATEGCIGL SQTEAFGNIK IDAKPALFE 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 483 K HA 0.000 nan 4.320 nan 0.000 0.191 483 K C 0.000 176.621 176.600 0.036 0.000 0.988 483 K CA 0.000 56.305 56.287 0.030 0.000 0.838 483 K CB 0.000 32.516 32.500 0.027 0.000 1.064 484 A N 4.560 127.408 122.820 0.048 0.000 2.132 484 A HA 0.155 4.475 4.320 -0.000 0.000 0.213 484 A C 1.345 178.966 177.584 0.061 0.000 1.154 484 A CA 0.300 52.370 52.037 0.055 0.000 0.753 484 A CB -0.258 18.781 19.000 0.065 0.000 0.826 484 A HN 0.733 nan 8.150 nan 0.000 0.469 485 I N -0.188 120.422 120.570 0.067 0.000 3.083 485 I HA -0.138 4.032 4.170 -0.000 0.000 0.273 485 I C 1.567 177.698 176.117 0.024 0.000 1.297 485 I CA 0.507 61.839 61.300 0.053 0.000 1.452 485 I CB 0.076 38.110 38.000 0.058 0.000 1.078 485 I HN 0.159 nan 8.210 nan 0.000 0.484 486 V N -0.560 119.369 119.914 0.025 0.000 2.788 486 V HA -0.088 4.032 4.120 -0.000 0.000 0.241 486 V C 2.266 178.370 176.094 0.017 0.000 1.083 486 V CA 0.742 63.051 62.300 0.014 0.000 1.103 486 V CB -0.323 31.509 31.823 0.016 0.000 0.800 486 V HN 0.343 nan 8.190 nan 0.000 0.476 487 Q N 0.082 119.897 119.800 0.026 0.000 2.084 487 Q HA -0.248 4.092 4.340 -0.000 0.000 0.202 487 Q C 2.183 178.200 176.000 0.029 0.000 0.978 487 Q CA 2.242 58.062 55.803 0.027 0.000 0.844 487 Q CB -0.181 28.576 28.738 0.032 0.000 0.898 487 Q HN 0.579 nan 8.270 nan 0.000 0.426 488 M N 0.082 119.703 119.600 0.036 0.000 2.099 488 M HA -0.023 4.457 4.480 -0.000 0.000 0.262 488 M C 1.914 178.224 176.300 0.018 0.000 1.067 488 M CA 2.024 57.349 55.300 0.040 0.000 1.124 488 M CB -0.704 31.930 32.600 0.058 0.000 1.353 488 M HN 0.104 nan 8.290 nan 0.000 0.410 489 A N 0.055 122.874 122.820 -0.001 0.000 1.972 489 A HA -0.200 4.120 4.320 -0.000 0.000 0.219 489 A C 2.274 179.843 177.584 -0.024 0.000 1.169 489 A CA 2.033 54.051 52.037 -0.032 0.000 0.635 489 A CB -0.862 18.111 19.000 -0.044 0.000 0.810 489 A HN 0.661 nan 8.150 nan 0.000 0.446 490 K N -0.113 120.287 120.400 0.001 0.000 1.984 490 K HA -0.044 4.276 4.320 -0.000 0.000 0.209 490 K C 1.788 178.401 176.600 0.022 0.000 1.046 490 K CA 1.545 57.841 56.287 0.015 0.000 0.934 490 K CB -0.335 32.178 32.500 0.021 0.000 0.717 490 K HN 0.448 nan 8.250 nan 0.000 0.438 491 I N 1.489 122.073 120.570 0.023 0.000 2.399 491 I HA -0.295 3.875 4.170 -0.000 0.000 0.254 491 I C 2.101 178.235 176.117 0.027 0.000 1.146 491 I CA 1.053 62.369 61.300 0.026 0.000 1.412 491 I CB -0.159 37.856 38.000 0.026 0.000 1.076 491 I HN 0.256 nan 8.210 nan 0.000 0.432 492 L N -0.168 121.065 121.223 0.016 0.000 2.127 492 L HA -0.067 4.273 4.340 -0.000 0.000 0.203 492 L C 2.710 179.581 176.870 0.002 0.000 1.080 492 L CA 0.715 55.559 54.840 0.007 0.000 0.768 492 L CB -0.465 41.585 42.059 -0.015 0.000 0.924 492 L HN 0.124 nan 8.230 nan 0.000 0.444 493 R N 0.736 121.227 120.500 -0.016 0.000 2.127 493 R HA -0.213 4.127 4.340 -0.000 0.000 0.238 493 R C 2.241 178.644 176.300 0.170 0.000 1.134 493 R CA 1.531 57.640 56.100 0.015 0.000 0.975 493 R CB 0.029 30.335 30.300 0.010 0.000 0.865 493 R HN 0.258 nan 8.270 nan 0.000 0.447 494 K N 0.708 121.170 120.400 0.104 0.000 1.991 494 K HA -0.120 4.200 4.320 -0.000 0.000 0.208 494 K C 1.618 178.272 176.600 0.091 0.000 1.038 494 K CA 1.469 57.815 56.287 0.099 0.000 0.943 494 K CB -0.103 32.434 32.500 0.062 0.000 0.736 494 K HN 0.142 nan 8.250 nan 0.000 0.440 495 E N 0.730 120.970 120.200 0.066 0.000 2.233 495 E HA -0.204 4.146 4.350 -0.000 0.000 0.199 495 E C 1.795 178.438 176.600 0.071 0.000 1.004 495 E CA 1.065 57.499 56.400 0.056 0.000 0.819 495 E CB -0.123 29.602 29.700 0.042 0.000 0.738 495 E HN 0.374 nan 8.360 nan 0.000 0.478 496 L N 0.213 121.496 121.223 0.100 0.000 2.591 496 L HA 0.025 4.365 4.340 -0.000 0.000 0.228 496 L C 1.566 178.541 176.870 0.175 0.000 1.133 496 L CA 0.098 55.014 54.840 0.128 0.000 0.880 496 L CB 0.326 42.459 42.059 0.124 0.000 1.033 496 L HN -0.038 nan 8.230 nan 0.000 0.450 497 S N -0.921 114.866 115.700 0.146 0.000 2.539 497 S HA 0.092 4.562 4.470 -0.000 0.000 0.221 497 S C 1.123 175.750 174.600 0.044 0.000 0.987 497 S CA 0.000 58.253 58.200 0.088 0.000 0.929 497 S CB 0.331 63.575 63.200 0.074 0.000 0.832 497 S HN 0.415 nan 8.310 nan 0.000 0.492 498 E N 0.546 120.776 120.200 0.050 0.000 2.601 498 E HA 0.270 4.620 4.350 -0.000 0.000 0.219 498 E C -0.158 176.461 176.600 0.031 0.000 0.964 498 E CA 0.053 56.472 56.400 0.032 0.000 1.050 498 E CB 0.845 30.563 29.700 0.030 0.000 1.068 498 E HN 0.177 nan 8.360 nan 0.000 0.496 499 E N -0.259 119.966 120.200 0.041 0.000 2.409 499 E HA 0.185 4.535 4.350 -0.000 0.000 0.280 499 E C -0.600 176.027 176.600 0.045 0.000 1.079 499 E CA -0.399 56.023 56.400 0.037 0.000 0.840 499 E CB 0.878 30.598 29.700 0.033 0.000 1.309 499 E HN -0.149 nan 8.360 nan 0.000 0.447 500 K N 0.286 120.709 120.400 0.037 0.000 2.242 500 K HA 0.176 4.496 4.320 -0.000 0.000 0.200 500 K C -0.069 176.554 176.600 0.038 0.000 1.050 500 K CA 0.482 56.792 56.287 0.039 0.000 0.981 500 K CB 0.387 32.904 32.500 0.029 0.000 0.795 500 K HN 0.363 nan 8.250 nan 0.000 0.477 501 E N 0.291 120.512 120.200 0.034 0.000 2.256 501 E HA 0.344 4.694 4.350 -0.000 0.000 0.267 501 E C -1.758 174.865 176.600 0.037 0.000 0.892 501 E CA -0.736 55.685 56.400 0.034 0.000 0.775 501 E CB 2.029 31.746 29.700 0.029 0.000 1.207 501 E HN -0.230 nan 8.360 nan 0.000 0.420 502 V N 4.037 123.977 119.914 0.043 0.000 2.733 502 V HA 0.410 4.530 4.120 -0.000 0.000 0.306 502 V C -0.306 175.828 176.094 0.066 0.000 1.084 502 V CA -0.743 61.587 62.300 0.049 0.000 0.905 502 V CB 1.752 33.605 31.823 0.050 0.000 1.010 502 V HN 0.728 nan 8.190 nan 0.000 0.424 503 I N 3.349 123.958 120.570 0.064 0.000 2.396 503 I HA 0.228 4.398 4.170 -0.000 0.000 0.292 503 I C 1.100 177.292 176.117 0.124 0.000 0.999 503 I CA -0.300 61.056 61.300 0.092 0.000 1.310 503 I CB 1.548 39.586 38.000 0.063 0.000 1.404 503 I HN 0.817 nan 8.210 nan 0.000 0.496 504 F N 4.772 124.749 119.950 0.044 0.000 2.091 504 F HA -0.280 4.247 4.527 -0.000 0.000 0.299 504 F C 2.266 178.099 175.800 0.055 0.000 1.103 504 F CA 2.373 60.410 58.000 0.061 0.000 1.228 504 F CB -0.577 38.483 39.000 0.101 0.000 0.984 504 F HN 0.547 nan 8.300 nan 0.000 0.477 505 T N 0.095 114.534 114.554 -0.192 0.000 2.737 505 T HA -0.225 4.125 4.350 -0.000 0.000 0.269 505 T C 1.499 176.064 174.700 -0.224 0.000 1.040 505 T CA 1.672 63.602 62.100 -0.284 0.000 1.142 505 T CB -0.495 68.320 68.868 -0.089 0.000 0.861 505 T HN 0.298 nan 8.240 nan 0.000 0.456 506 D N 0.803 121.133 120.400 -0.117 0.000 2.097 506 D HA -0.035 4.605 4.640 -0.000 0.000 0.197 506 D C 2.391 178.637 176.300 -0.090 0.000 0.984 506 D CA 0.634 54.589 54.000 -0.075 0.000 0.826 506 D CB -0.632 40.153 40.800 -0.025 0.000 0.973 506 D HN 0.215 nan 8.370 nan 0.000 0.460 507 V N 1.442 121.303 119.914 -0.088 0.000 2.324 507 V HA -0.245 3.875 4.120 -0.000 0.000 0.250 507 V C 2.691 178.719 176.094 -0.111 0.000 1.060 507 V CA 1.235 63.500 62.300 -0.058 0.000 1.042 507 V CB -0.537 31.296 31.823 0.016 0.000 0.650 507 V HN 0.216 nan 8.190 nan 0.000 0.450 508 L N -0.114 120.953 121.223 -0.261 0.000 2.017 508 L HA -0.236 4.104 4.340 -0.000 0.000 0.208 508 L C 2.661 179.453 176.870 -0.130 0.000 1.073 508 L CA 2.233 56.932 54.840 -0.235 0.000 0.745 508 L CB -0.748 41.069 42.059 -0.403 0.000 0.894 508 L HN 0.373 nan 8.230 nan 0.000 0.432 509 K N 0.773 121.095 120.400 -0.129 0.000 2.052 509 K HA -0.230 4.090 4.320 -0.000 0.000 0.215 509 K C 1.231 177.803 176.600 -0.047 0.000 1.053 509 K CA 1.975 58.216 56.287 -0.076 0.000 0.934 509 K CB -0.245 32.216 32.500 -0.065 0.000 0.717 509 K HN 0.378 nan 8.250 nan 0.000 0.450 510 S N 0.886 116.562 115.700 -0.040 0.000 4.175 510 S HA 0.108 4.578 4.470 -0.000 0.000 0.193 510 S C 0.037 174.629 174.600 -0.014 0.000 1.373 510 S CA -0.323 57.865 58.200 -0.020 0.000 0.908 510 S CB 0.514 63.707 63.200 -0.011 0.000 1.547 510 S HN 0.430 nan 8.310 nan 0.000 0.440 511 Q N -0.109 119.682 119.800 -0.015 0.000 1.753 511 Q HA 0.436 4.776 4.340 -0.000 0.000 0.170 511 Q C -0.299 175.698 176.000 -0.006 0.000 0.799 511 Q CA 0.198 55.998 55.803 -0.006 0.000 0.842 511 Q CB 1.104 29.840 28.738 -0.003 0.000 1.238 511 Q HN 0.837 nan 8.270 nan 0.000 0.381 522 R N 1.477 121.999 120.500 0.036 0.000 2.189 522 R HA -0.009 4.331 4.340 -0.000 0.000 0.218 522 R C 0.748 177.085 176.300 0.063 0.000 1.074 522 R CA 1.989 58.114 56.100 0.042 0.000 0.991 522 R CB 0.119 30.435 30.300 0.027 0.000 0.883 522 R HN 0.330 nan 8.270 nan 0.000 0.457 523 E N 0.049 120.286 120.200 0.062 0.000 2.140 523 E HA 0.035 4.385 4.350 -0.000 0.000 0.191 523 E C 1.970 178.645 176.600 0.126 0.000 0.973 523 E CA 0.650 57.097 56.400 0.078 0.000 0.829 523 E CB -0.011 29.718 29.700 0.047 0.000 0.781 523 E HN 0.373 nan 8.360 nan 0.000 0.466 524 A N 1.932 124.822 122.820 0.117 0.000 1.877 524 A HA -0.212 4.108 4.320 -0.000 0.000 0.216 524 A C 2.420 180.184 177.584 0.301 0.000 1.186 524 A CA 2.022 54.172 52.037 0.187 0.000 0.620 524 A CB -0.727 18.341 19.000 0.114 0.000 0.822 524 A HN 0.299 nan 8.150 nan 0.000 0.443 525 S N -0.103 115.720 115.700 0.206 0.000 2.368 525 S HA -0.184 4.286 4.470 -0.000 0.000 0.224 525 S C 1.958 176.739 174.600 0.301 0.000 1.029 525 S CA 1.280 59.627 58.200 0.245 0.000 0.988 525 S CB -0.427 62.865 63.200 0.152 0.000 0.838 525 S HN 0.550 nan 8.310 nan 0.000 0.462 526 R N 2.059 122.690 120.500 0.219 0.000 2.083 526 R HA -0.009 4.331 4.340 -0.000 0.000 0.237 526 R C 2.445 178.913 176.300 0.280 0.000 1.137 526 R CA 1.785 58.009 56.100 0.205 0.000 0.951 526 R CB -1.267 29.111 30.300 0.131 0.000 0.851 526 R HN 0.490 nan 8.270 nan 0.000 0.434 527 G N -0.709 108.280 108.800 0.315 0.000 2.408 527 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.217 527 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.217 527 G C 1.292 176.429 174.900 0.394 0.000 1.150 527 G CA 0.562 45.888 45.100 0.376 0.000 0.776 527 G HN 0.368 nan 8.290 nan 0.000 0.542 528 F N 0.932 121.008 119.950 0.209 0.000 2.095 528 F HA -0.050 4.477 4.527 0.000 0.000 0.298 528 F C 2.153 177.909 175.800 -0.073 0.000 1.104 528 F CA 1.248 59.161 58.000 -0.144 0.000 1.232 528 F CB -0.515 38.443 39.000 -0.070 0.000 0.987 528 F HN 0.161 nan 8.300 nan 0.000 0.475 529 F N 1.203 121.145 119.950 -0.013 0.000 2.134 529 F HA -0.205 4.322 4.527 -0.000 0.000 0.299 529 F C 2.251 177.977 175.800 -0.124 0.000 1.097 529 F CA 2.041 59.976 58.000 -0.107 0.000 1.264 529 F CB -0.727 38.272 39.000 -0.003 0.000 1.001 529 F HN -0.083 nan 8.300 nan 0.000 0.479 530 D N 0.821 121.241 120.400 0.035 0.000 2.116 530 D HA -0.238 4.402 4.640 -0.000 0.000 0.193 530 D C 2.467 178.659 176.300 -0.181 0.000 0.998 530 D CA 2.025 56.009 54.000 -0.027 0.000 0.836 530 D CB -0.518 40.343 40.800 0.100 0.000 0.951 530 D HN 0.368 nan 8.370 nan 0.000 0.449 531 I N 0.566 121.018 120.570 -0.197 0.000 2.113 531 I HA -0.261 3.909 4.170 -0.000 0.000 0.238 531 I C 2.546 178.449 176.117 -0.356 0.000 1.070 531 I CA 0.739 61.894 61.300 -0.243 0.000 1.332 531 I CB -0.325 37.493 38.000 -0.304 0.000 1.044 531 I HN -0.010 nan 8.210 nan 0.000 0.402 532 L N 0.052 120.958 121.223 -0.528 0.000 2.051 532 L HA -0.307 4.033 4.340 -0.000 0.000 0.214 532 L C 2.777 179.357 176.870 -0.484 0.000 1.076 532 L CA 1.767 56.280 54.840 -0.545 0.000 0.758 532 L CB -0.712 40.939 42.059 -0.680 0.000 0.890 532 L HN 0.301 nan 8.230 nan 0.000 0.433 533 S N -0.035 115.307 115.700 -0.597 0.000 2.356 533 S HA -0.138 4.332 4.470 -0.000 0.000 0.223 533 S C 1.994 176.437 174.600 -0.261 0.000 1.032 533 S CA 1.159 59.082 58.200 -0.461 0.000 1.005 533 S CB -0.204 62.715 63.200 -0.468 0.000 0.867 533 S HN 0.304 nan 8.310 nan 0.000 0.449 534 L N 0.952 122.041 121.223 -0.223 0.000 2.083 534 L HA -0.051 4.289 4.340 -0.000 0.000 0.209 534 L C 2.880 179.659 176.870 -0.152 0.000 1.083 534 L CA 1.146 55.893 54.840 -0.156 0.000 0.752 534 L CB -0.592 41.389 42.059 -0.130 0.000 0.899 534 L HN 0.429 nan 8.230 nan 0.000 0.433 535 A N -0.653 122.059 122.820 -0.180 0.000 1.898 535 A HA -0.162 4.158 4.320 -0.000 0.000 0.216 535 A C 2.346 179.846 177.584 -0.140 0.000 1.181 535 A CA 2.089 54.033 52.037 -0.156 0.000 0.620 535 A CB -0.766 18.128 19.000 -0.178 0.000 0.819 535 A HN 0.349 nan 8.150 nan 0.000 0.442 536 T N 0.232 114.688 114.554 -0.163 0.000 2.777 536 T HA -0.122 4.228 4.350 -0.000 0.000 0.266 536 T C 1.652 176.290 174.700 -0.103 0.000 1.040 536 T CA 1.645 63.665 62.100 -0.133 0.000 1.141 536 T CB -0.266 68.510 68.868 -0.153 0.000 0.868 536 T HN 0.665 nan 8.240 nan 0.000 0.444 537 E N 0.283 120.419 120.200 -0.105 0.000 2.268 537 E HA 0.093 4.443 4.350 -0.000 0.000 0.195 537 E C 1.556 178.114 176.600 -0.071 0.000 0.995 537 E CA 0.488 56.840 56.400 -0.079 0.000 0.836 537 E CB -0.106 29.548 29.700 -0.077 0.000 0.763 537 E HN 0.565 nan 8.360 nan 0.000 0.491 538 G N 0.046 108.797 108.800 -0.082 0.000 2.134 538 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.209 538 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.209 538 G C 0.801 175.654 174.900 -0.078 0.000 0.993 538 G CA 0.106 45.163 45.100 -0.071 0.000 0.669 538 G HN 0.365 nan 8.290 nan 0.000 0.519 539 C N -0.199 119.043 119.300 -0.098 0.000 2.563 539 C HA 0.661 5.121 4.460 -0.000 0.000 0.268 539 C C 1.233 176.141 174.990 -0.137 0.000 1.365 539 C CA 0.523 59.466 59.018 -0.125 0.000 1.754 539 C CB -0.671 26.988 27.740 -0.135 0.000 1.932 539 C HN 0.540 nan 8.230 nan 0.000 0.536 540 I N -1.172 119.331 120.570 -0.112 0.000 3.191 540 I HA 0.552 4.722 4.170 -0.000 0.000 0.313 540 I C -0.256 175.812 176.117 -0.081 0.000 1.193 540 I CA -0.300 60.940 61.300 -0.099 0.000 0.968 540 I CB 2.081 40.020 38.000 -0.103 0.000 1.262 540 I HN 0.142 nan 8.210 nan 0.000 0.456 541 G N 3.618 112.380 108.800 -0.062 0.000 2.513 541 G HA2 0.748 4.708 3.960 -0.000 0.000 0.317 541 G HA3 0.748 4.708 3.960 -0.000 0.000 0.317 541 G C -1.464 173.404 174.900 -0.052 0.000 1.277 541 G CA -0.391 44.678 45.100 -0.053 0.000 0.955 541 G HN 0.371 nan 8.290 nan 0.000 0.484 542 L N 1.108 122.294 121.223 -0.062 0.000 2.341 542 L HA 0.840 5.180 4.340 -0.000 0.000 0.267 542 L C 0.041 176.884 176.870 -0.045 0.000 1.009 542 L CA -0.969 53.834 54.840 -0.060 0.000 0.819 542 L CB 2.584 44.582 42.059 -0.102 0.000 1.323 542 L HN 0.738 nan 8.230 nan 0.000 0.425 543 S N 1.181 116.864 115.700 -0.029 0.000 2.548 543 S HA 0.510 4.980 4.470 -0.000 0.000 0.278 543 S C -1.400 173.195 174.600 -0.008 0.000 1.150 543 S CA -0.835 57.353 58.200 -0.020 0.000 0.907 543 S CB 2.121 65.314 63.200 -0.012 0.000 1.108 543 S HN 0.691 nan 8.310 nan 0.000 0.459 544 Q N 0.897 120.689 119.800 -0.013 0.000 2.331 544 Q HA 0.572 4.912 4.340 -0.000 0.000 0.272 544 Q C -0.258 175.735 176.000 -0.011 0.000 1.062 544 Q CA -0.688 55.111 55.803 -0.007 0.000 0.806 544 Q CB 2.223 30.949 28.738 -0.020 0.000 1.312 544 Q HN 0.826 nan 8.270 nan 0.000 0.431 545 T N 1.665 116.219 114.554 -0.000 0.000 2.953 545 T HA 0.096 4.446 4.350 -0.000 0.000 0.247 545 T C -0.380 174.318 174.700 -0.004 0.000 1.029 545 T CA 0.779 62.879 62.100 -0.000 0.000 1.144 545 T CB 0.196 69.070 68.868 0.010 0.000 0.870 545 T HN 0.521 nan 8.240 nan 0.000 0.446 546 E N -0.446 119.755 120.200 0.001 0.000 2.299 546 E HA 0.711 5.061 4.350 -0.000 0.000 0.260 546 E C 1.051 177.636 176.600 -0.024 0.000 0.944 546 E CA -0.341 56.061 56.400 0.004 0.000 0.815 546 E CB 1.199 30.917 29.700 0.031 0.000 1.252 546 E HN 0.102 nan 8.360 nan 0.000 0.418 547 A N 0.953 123.763 122.820 -0.018 0.000 1.941 547 A HA -0.238 4.082 4.320 -0.000 0.000 0.220 547 A C 0.705 178.106 177.584 -0.305 0.000 1.407 547 A CA 1.890 53.865 52.037 -0.104 0.000 0.766 547 A CB -0.713 18.369 19.000 0.136 0.000 0.838 547 A HN 0.525 nan 8.150 nan 0.000 0.482 548 F N 0.193 120.149 119.950 0.010 0.000 2.942 548 F HA 0.474 5.001 4.527 0.000 0.000 0.324 548 F C 1.224 177.034 175.800 0.018 0.000 1.265 548 F CA -0.235 57.769 58.000 0.007 0.000 1.255 548 F CB 0.040 39.036 39.000 -0.007 0.000 1.048 548 F HN 0.396 nan 8.300 nan 0.000 0.512 549 G N -0.032 108.825 108.800 0.094 0.000 2.509 549 G HA2 0.166 4.126 3.960 -0.000 0.000 0.269 549 G HA3 0.166 4.126 3.960 -0.000 0.000 0.269 549 G C -0.274 174.680 174.900 0.090 0.000 1.416 549 G CA -0.868 44.284 45.100 0.087 0.000 1.052 549 G HN 0.317 nan 8.290 nan 0.000 0.542 550 N N -0.787 117.962 118.700 0.082 0.000 2.530 550 N HA 0.244 4.984 4.740 -0.000 0.000 0.273 550 N C -0.460 175.110 175.510 0.100 0.000 1.173 550 N CA -0.091 53.020 53.050 0.101 0.000 0.967 550 N CB 1.251 39.785 38.487 0.079 0.000 1.109 550 N HN 0.193 nan 8.380 nan 0.000 0.453 551 I N 2.374 123.034 120.570 0.150 0.000 2.307 551 I HA 0.146 4.316 4.170 -0.000 0.000 0.289 551 I C -0.026 176.159 176.117 0.114 0.000 1.021 551 I CA -0.456 60.917 61.300 0.123 0.000 1.224 551 I CB 0.721 38.806 38.000 0.143 0.000 1.376 551 I HN 0.273 nan 8.210 nan 0.000 0.470 552 K N 7.505 127.944 120.400 0.064 0.000 2.285 552 K HA 0.497 4.817 4.320 -0.000 0.000 0.286 552 K C -0.590 176.033 176.600 0.038 0.000 1.072 552 K CA -0.205 56.113 56.287 0.053 0.000 0.913 552 K CB 1.063 33.583 32.500 0.034 0.000 1.067 552 K HN 0.525 nan 8.250 nan 0.000 0.479 553 I N 4.280 124.880 120.570 0.050 0.000 2.321 553 I HA 0.127 4.297 4.170 -0.000 0.000 0.291 553 I C 0.037 176.167 176.117 0.020 0.000 0.998 553 I CA -0.599 60.719 61.300 0.030 0.000 1.227 553 I CB 0.997 39.028 38.000 0.052 0.000 1.368 553 I HN 0.654 nan 8.210 nan 0.000 0.466 554 D N 6.070 126.473 120.400 0.004 0.000 2.457 554 D HA 0.585 5.225 4.640 -0.000 0.000 0.240 554 D C -0.739 175.556 176.300 -0.008 0.000 1.041 554 D CA -0.615 53.390 54.000 0.009 0.000 0.861 554 D CB 2.584 43.391 40.800 0.012 0.000 1.394 554 D HN 0.466 nan 8.370 nan 0.000 0.473 555 A N 1.831 124.655 122.820 0.005 0.000 2.322 555 A HA 0.479 4.799 4.320 -0.000 0.000 0.269 555 A C 0.023 177.603 177.584 -0.006 0.000 1.094 555 A CA -0.517 51.501 52.037 -0.032 0.000 0.807 555 A CB 0.674 19.665 19.000 -0.015 0.000 1.047 555 A HN 0.478 nan 8.150 nan 0.000 0.487 556 K N 1.336 121.703 120.400 -0.056 0.000 2.340 556 K HA 0.391 4.711 4.320 -0.000 0.000 0.244 556 K C -2.093 174.516 176.600 0.015 0.000 0.973 556 K CA -2.040 54.240 56.287 -0.012 0.000 0.828 556 K CB 1.629 34.105 32.500 -0.039 0.000 1.226 556 K HN 0.382 nan 8.250 nan 0.000 0.437 557 P HA -0.241 nan 4.420 nan 0.000 0.217 557 P C 0.989 178.360 177.300 0.119 0.000 1.148 557 P CA 1.493 64.692 63.100 0.164 0.000 0.834 557 P CB 0.221 31.982 31.700 0.101 0.000 0.783 558 A N 0.285 123.111 122.820 0.010 0.000 2.019 558 A HA -0.116 4.204 4.320 -0.000 0.000 0.219 558 A C 2.327 179.843 177.584 -0.113 0.000 1.164 558 A CA 0.867 52.888 52.037 -0.027 0.000 0.644 558 A CB -1.593 17.382 19.000 -0.042 0.000 0.805 558 A HN 0.186 nan 8.150 nan 0.000 0.449 559 L N -1.332 119.724 121.223 -0.279 0.000 2.351 559 L HA -0.103 4.237 4.340 -0.000 0.000 0.220 559 L C -0.128 176.400 176.870 -0.571 0.000 1.127 559 L CA 0.850 55.389 54.840 -0.502 0.000 0.786 559 L CB -0.240 41.346 42.059 -0.789 0.000 0.914 559 L HN 0.378 nan 8.230 nan 0.000 0.443 560 F N -0.413 119.535 119.950 -0.004 0.000 2.470 560 F HA 0.670 5.197 4.527 0.000 0.000 0.329 560 F C 0.537 176.336 175.800 -0.002 0.000 1.072 560 F CA -0.058 57.941 58.000 -0.002 0.000 0.989 560 F CB 1.388 40.387 39.000 -0.001 0.000 1.193 560 F HN -0.182 nan 8.300 nan 0.000 0.481 561 E N 0.000 120.314 120.200 0.190 0.000 2.725 561 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 561 E CA 0.000 nan 56.400 nan 0.000 0.976 561 E CB 0.000 nan 29.700 nan 0.000 0.812 561 E HN 0.000 nan 8.360 nan 0.000 0.440