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_F 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 0.000 176.620 176.600 0.034 0.000 0.988 483 K CA 0.000 56.303 56.287 0.027 0.000 0.838 483 K CB 0.000 32.516 32.500 0.026 0.000 1.064 484 A N 4.572 127.418 122.820 0.044 0.000 2.132 484 A HA 0.155 4.475 4.320 0.000 0.000 0.213 484 A C 1.380 179.002 177.584 0.063 0.000 1.154 484 A CA 0.313 52.382 52.037 0.053 0.000 0.753 484 A CB -0.243 18.793 19.000 0.061 0.000 0.826 484 A HN 0.737 nan 8.150 nan 0.000 0.469 485 I N -0.054 120.559 120.570 0.071 0.000 3.010 485 I HA -0.155 4.015 4.170 0.000 0.000 0.271 485 I C 1.592 177.730 176.117 0.035 0.000 1.293 485 I CA 0.591 61.930 61.300 0.064 0.000 1.452 485 I CB 0.042 38.085 38.000 0.073 0.000 1.082 485 I HN 0.163 nan 8.210 nan 0.000 0.484 486 V N -0.601 119.333 119.914 0.033 0.000 2.672 486 V HA -0.091 4.029 4.120 0.000 0.000 0.242 486 V C 2.267 178.376 176.094 0.026 0.000 1.059 486 V CA 0.752 63.066 62.300 0.023 0.000 1.081 486 V CB -0.363 31.473 31.823 0.022 0.000 0.752 486 V HN 0.347 nan 8.190 nan 0.000 0.472 487 Q N 0.142 119.962 119.800 0.032 0.000 2.084 487 Q HA -0.242 4.098 4.340 0.000 0.000 0.202 487 Q C 2.184 178.205 176.000 0.036 0.000 0.978 487 Q CA 2.236 58.058 55.803 0.032 0.000 0.844 487 Q CB -0.162 28.597 28.738 0.034 0.000 0.898 487 Q HN 0.593 nan 8.270 nan 0.000 0.426 488 M N -0.070 119.556 119.600 0.043 0.000 2.200 488 M HA -0.000 4.480 4.480 0.000 0.000 0.265 488 M C 1.854 178.172 176.300 0.030 0.000 1.066 488 M CA 1.863 57.192 55.300 0.049 0.000 1.127 488 M CB -0.490 32.152 32.600 0.070 0.000 1.379 488 M HN 0.105 nan 8.290 nan 0.000 0.420 489 A N 0.148 122.977 122.820 0.015 0.000 1.972 489 A HA -0.170 4.150 4.320 0.000 0.000 0.219 489 A C 2.252 179.835 177.584 -0.000 0.000 1.169 489 A CA 1.929 53.960 52.037 -0.010 0.000 0.635 489 A CB -0.795 18.192 19.000 -0.020 0.000 0.810 489 A HN 0.646 nan 8.150 nan 0.000 0.446 490 K N -0.050 120.361 120.400 0.018 0.000 1.973 490 K HA -0.058 4.262 4.320 0.000 0.000 0.210 490 K C 1.797 178.419 176.600 0.037 0.000 1.045 490 K CA 1.607 57.913 56.287 0.031 0.000 0.937 490 K CB -0.359 32.160 32.500 0.031 0.000 0.721 490 K HN 0.435 nan 8.250 nan 0.000 0.438 491 I N 1.491 122.081 120.570 0.033 0.000 2.399 491 I HA -0.304 3.866 4.170 0.000 0.000 0.254 491 I C 2.156 178.296 176.117 0.038 0.000 1.146 491 I CA 1.119 62.440 61.300 0.034 0.000 1.412 491 I CB -0.192 37.827 38.000 0.031 0.000 1.076 491 I HN 0.271 nan 8.210 nan 0.000 0.432 492 L N -0.131 121.111 121.223 0.032 0.000 2.162 492 L HA -0.075 4.265 4.340 0.000 0.000 0.205 492 L C 2.719 179.608 176.870 0.031 0.000 1.086 492 L CA 0.713 55.569 54.840 0.026 0.000 0.778 492 L CB -0.450 41.611 42.059 0.004 0.000 0.928 492 L HN 0.147 nan 8.230 nan 0.000 0.446 493 R N 0.754 121.272 120.500 0.029 0.000 2.120 493 R HA -0.203 4.137 4.340 0.000 0.000 0.234 493 R C 2.236 178.659 176.300 0.206 0.000 1.123 493 R CA 1.453 57.610 56.100 0.096 0.000 0.975 493 R CB 0.042 30.399 30.300 0.096 0.000 0.866 493 R HN 0.252 nan 8.270 nan 0.000 0.446 494 K N 0.742 121.214 120.400 0.120 0.000 1.991 494 K HA -0.123 4.197 4.320 0.000 0.000 0.208 494 K C 1.640 178.296 176.600 0.092 0.000 1.038 494 K CA 1.506 57.852 56.287 0.100 0.000 0.943 494 K CB -0.116 32.421 32.500 0.063 0.000 0.736 494 K HN 0.149 nan 8.250 nan 0.000 0.440 495 E N 0.694 120.936 120.200 0.070 0.000 2.187 495 E HA -0.204 4.146 4.350 0.000 0.000 0.199 495 E C 1.698 178.342 176.600 0.074 0.000 1.004 495 E CA 1.065 57.500 56.400 0.059 0.000 0.813 495 E CB -0.130 29.597 29.700 0.046 0.000 0.736 495 E HN 0.373 nan 8.360 nan 0.000 0.468 496 L N 0.387 121.672 121.223 0.104 0.000 2.645 496 L HA 0.037 4.378 4.340 0.000 0.000 0.234 496 L C 1.281 178.260 176.870 0.183 0.000 1.165 496 L CA 0.027 54.944 54.840 0.130 0.000 0.944 496 L CB 0.331 42.462 42.059 0.119 0.000 1.149 496 L HN -0.031 nan 8.230 nan 0.000 0.446 497 S N -1.254 114.527 115.700 0.135 0.000 2.578 497 S HA 0.112 4.582 4.470 0.000 0.000 0.228 497 S C 1.133 175.755 174.600 0.036 0.000 1.022 497 S CA -0.203 58.042 58.200 0.075 0.000 0.967 497 S CB 0.521 63.748 63.200 0.045 0.000 0.914 497 S HN 0.401 nan 8.310 nan 0.000 0.515 498 E N 0.742 120.969 120.200 0.045 0.000 2.562 498 E HA 0.280 4.630 4.350 0.000 0.000 0.214 498 E C -0.113 176.505 176.600 0.030 0.000 0.979 498 E CA 0.083 56.500 56.400 0.028 0.000 1.002 498 E CB 0.790 30.506 29.700 0.027 0.000 1.048 498 E HN 0.181 nan 8.360 nan 0.000 0.488 499 E N -0.304 119.920 120.200 0.040 0.000 2.409 499 E HA 0.179 4.529 4.350 0.000 0.000 0.280 499 E C -0.571 176.057 176.600 0.047 0.000 1.079 499 E CA -0.394 56.028 56.400 0.037 0.000 0.840 499 E CB 0.882 30.602 29.700 0.034 0.000 1.309 499 E HN -0.154 nan 8.360 nan 0.000 0.447 500 K N 0.361 120.785 120.400 0.039 0.000 2.166 500 K HA 0.165 4.485 4.320 0.000 0.000 0.201 500 K C 0.045 176.668 176.600 0.039 0.000 1.052 500 K CA 0.496 56.807 56.287 0.041 0.000 0.969 500 K CB 0.297 32.816 32.500 0.031 0.000 0.761 500 K HN 0.358 nan 8.250 nan 0.000 0.459 501 E N 0.279 120.500 120.200 0.034 0.000 2.221 501 E HA 0.359 4.709 4.350 0.000 0.000 0.268 501 E C -1.656 174.967 176.600 0.038 0.000 0.933 501 E CA -0.718 55.702 56.400 0.034 0.000 0.809 501 E CB 1.837 31.554 29.700 0.030 0.000 1.190 501 E HN -0.220 nan 8.360 nan 0.000 0.406 502 V N 3.638 123.578 119.914 0.044 0.000 2.817 502 V HA 0.361 4.481 4.120 0.000 0.000 0.303 502 V C -0.420 175.715 176.094 0.069 0.000 1.151 502 V CA -0.719 61.612 62.300 0.051 0.000 0.929 502 V CB 1.699 33.554 31.823 0.053 0.000 1.030 502 V HN 0.695 nan 8.190 nan 0.000 0.427 503 I N 3.328 123.939 120.570 0.068 0.000 2.440 503 I HA 0.250 4.420 4.170 0.000 0.000 0.294 503 I C 1.085 177.284 176.117 0.136 0.000 0.995 503 I CA -0.271 61.088 61.300 0.098 0.000 1.306 503 I CB 1.546 39.589 38.000 0.070 0.000 1.407 503 I HN 0.810 nan 8.210 nan 0.000 0.501 504 F N 4.320 124.297 119.950 0.045 0.000 2.069 504 F HA -0.262 4.265 4.527 0.000 0.000 0.298 504 F C 2.324 178.159 175.800 0.058 0.000 1.113 504 F CA 2.335 60.372 58.000 0.062 0.000 1.214 504 F CB -0.613 38.447 39.000 0.100 0.000 0.978 504 F HN 0.546 nan 8.300 nan 0.000 0.474 505 T N 0.334 114.798 114.554 -0.151 0.000 2.721 505 T HA -0.245 4.105 4.350 0.000 0.000 0.268 505 T C 1.456 176.032 174.700 -0.207 0.000 1.038 505 T CA 1.755 63.705 62.100 -0.249 0.000 1.145 505 T CB -0.533 68.297 68.868 -0.063 0.000 0.858 505 T HN 0.301 nan 8.240 nan 0.000 0.459 506 D N 0.800 121.138 120.400 -0.105 0.000 2.084 506 D HA -0.042 4.598 4.640 0.000 0.000 0.196 506 D C 2.389 178.638 176.300 -0.084 0.000 0.985 506 D CA 0.690 54.649 54.000 -0.068 0.000 0.826 506 D CB -0.739 40.050 40.800 -0.018 0.000 0.978 506 D HN 0.235 nan 8.370 nan 0.000 0.456 507 V N 1.339 121.204 119.914 -0.081 0.000 2.380 507 V HA -0.237 3.883 4.120 0.000 0.000 0.251 507 V C 2.652 178.681 176.094 -0.109 0.000 1.063 507 V CA 1.202 63.469 62.300 -0.055 0.000 1.055 507 V CB -0.548 31.285 31.823 0.016 0.000 0.657 507 V HN 0.211 nan 8.190 nan 0.000 0.455 508 L N -0.135 120.938 121.223 -0.251 0.000 2.017 508 L HA -0.210 4.130 4.340 0.000 0.000 0.208 508 L C 2.667 179.459 176.870 -0.129 0.000 1.073 508 L CA 2.132 56.832 54.840 -0.233 0.000 0.745 508 L CB -0.707 41.115 42.059 -0.395 0.000 0.894 508 L HN 0.356 nan 8.230 nan 0.000 0.432 509 K N 0.744 121.069 120.400 -0.126 0.000 2.052 509 K HA -0.234 4.086 4.320 0.000 0.000 0.215 509 K C 1.194 177.766 176.600 -0.046 0.000 1.053 509 K CA 1.994 58.237 56.287 -0.074 0.000 0.934 509 K CB -0.247 32.217 32.500 -0.061 0.000 0.717 509 K HN 0.377 nan 8.250 nan 0.000 0.450 510 S N 0.866 116.542 115.700 -0.039 0.000 4.175 510 S HA 0.119 4.589 4.470 0.000 0.000 0.193 510 S C 0.029 174.620 174.600 -0.014 0.000 1.373 510 S CA -0.348 57.841 58.200 -0.020 0.000 0.908 510 S CB 0.576 63.770 63.200 -0.010 0.000 1.547 510 S HN 0.426 nan 8.310 nan 0.000 0.440 511 Q N -0.088 119.703 119.800 -0.015 0.000 1.753 511 Q HA 0.429 4.769 4.340 0.000 0.000 0.170 511 Q C -0.284 175.712 176.000 -0.007 0.000 0.799 511 Q CA 0.205 56.004 55.803 -0.007 0.000 0.842 511 Q CB 1.098 29.832 28.738 -0.005 0.000 1.238 511 Q HN 0.840 nan 8.270 nan 0.000 0.381 522 R N 1.440 121.960 120.500 0.033 0.000 2.236 522 R HA 0.010 4.350 4.340 0.000 0.000 0.208 522 R C 0.731 177.065 176.300 0.057 0.000 1.036 522 R CA 1.865 57.988 56.100 0.038 0.000 1.001 522 R CB 0.159 30.473 30.300 0.024 0.000 0.896 522 R HN 0.331 nan 8.270 nan 0.000 0.464 523 E N -0.097 120.137 120.200 0.057 0.000 2.166 523 E HA 0.043 4.393 4.350 0.000 0.000 0.192 523 E C 1.957 178.626 176.600 0.116 0.000 0.967 523 E CA 0.596 57.038 56.400 0.070 0.000 0.840 523 E CB -0.006 29.718 29.700 0.041 0.000 0.795 523 E HN 0.350 nan 8.360 nan 0.000 0.470 524 A N 2.106 124.992 122.820 0.110 0.000 1.858 524 A HA -0.221 4.099 4.320 0.000 0.000 0.216 524 A C 2.452 180.215 177.584 0.298 0.000 1.190 524 A CA 2.115 54.262 52.037 0.182 0.000 0.617 524 A CB -0.828 18.242 19.000 0.116 0.000 0.827 524 A HN 0.290 nan 8.150 nan 0.000 0.443 525 S N 0.003 115.824 115.700 0.201 0.000 2.370 525 S HA -0.235 4.235 4.470 0.000 0.000 0.226 525 S C 1.949 176.727 174.600 0.296 0.000 1.033 525 S CA 1.480 59.821 58.200 0.236 0.000 1.011 525 S CB -0.437 62.849 63.200 0.142 0.000 0.852 525 S HN 0.560 nan 8.310 nan 0.000 0.457 526 R N 2.023 122.652 120.500 0.216 0.000 2.081 526 R HA 0.014 4.354 4.340 0.000 0.000 0.235 526 R C 2.447 178.912 176.300 0.275 0.000 1.131 526 R CA 1.697 57.914 56.100 0.196 0.000 0.960 526 R CB -1.227 29.146 30.300 0.122 0.000 0.856 526 R HN 0.483 nan 8.270 nan 0.000 0.436 527 G N -0.772 108.218 108.800 0.316 0.000 2.403 527 G HA2 -0.259 3.701 3.960 0.000 0.000 0.216 527 G HA3 -0.259 3.701 3.960 0.000 0.000 0.216 527 G C 1.290 176.446 174.900 0.427 0.000 1.154 527 G CA 0.492 45.821 45.100 0.382 0.000 0.784 527 G HN 0.364 nan 8.290 nan 0.000 0.538 528 F N 0.924 121.031 119.950 0.261 0.000 2.095 528 F HA -0.051 4.476 4.527 -0.000 0.000 0.298 528 F C 2.144 177.925 175.800 -0.033 0.000 1.104 528 F CA 1.305 59.261 58.000 -0.074 0.000 1.232 528 F CB -0.463 38.520 39.000 -0.027 0.000 0.987 528 F HN 0.160 nan 8.300 nan 0.000 0.475 529 F N 1.151 121.109 119.950 0.012 0.000 2.134 529 F HA -0.199 4.328 4.527 -0.000 0.000 0.299 529 F C 2.234 177.967 175.800 -0.112 0.000 1.097 529 F CA 2.003 59.950 58.000 -0.088 0.000 1.264 529 F CB -0.667 38.341 39.000 0.013 0.000 1.001 529 F HN -0.093 nan 8.300 nan 0.000 0.479 530 D N 0.827 121.299 120.400 0.120 0.000 2.116 530 D HA -0.235 4.405 4.640 0.000 0.000 0.193 530 D C 2.453 178.678 176.300 -0.126 0.000 0.998 530 D CA 1.940 55.966 54.000 0.043 0.000 0.836 530 D CB -0.501 40.379 40.800 0.132 0.000 0.951 530 D HN 0.363 nan 8.370 nan 0.000 0.449 531 I N 0.501 120.974 120.570 -0.161 0.000 2.113 531 I HA -0.263 3.907 4.170 0.000 0.000 0.238 531 I C 2.521 178.435 176.117 -0.338 0.000 1.070 531 I CA 0.772 61.938 61.300 -0.223 0.000 1.332 531 I CB -0.368 37.452 38.000 -0.300 0.000 1.044 531 I HN -0.011 nan 8.210 nan 0.000 0.402 532 L N 0.138 121.054 121.223 -0.511 0.000 2.051 532 L HA -0.316 4.024 4.340 0.000 0.000 0.214 532 L C 2.780 179.364 176.870 -0.477 0.000 1.076 532 L CA 1.771 56.287 54.840 -0.539 0.000 0.758 532 L CB -0.750 40.896 42.059 -0.689 0.000 0.890 532 L HN 0.309 nan 8.230 nan 0.000 0.433 533 S N 0.052 115.411 115.700 -0.568 0.000 2.348 533 S HA -0.167 4.303 4.470 0.000 0.000 0.221 533 S C 2.021 176.474 174.600 -0.244 0.000 1.033 533 S CA 1.295 59.236 58.200 -0.431 0.000 1.010 533 S CB -0.281 62.692 63.200 -0.379 0.000 0.891 533 S HN 0.304 nan 8.310 nan 0.000 0.442 534 L N 1.060 122.163 121.223 -0.201 0.000 2.079 534 L HA -0.139 4.201 4.340 0.000 0.000 0.210 534 L C 2.906 179.687 176.870 -0.147 0.000 1.081 534 L CA 1.333 56.086 54.840 -0.144 0.000 0.752 534 L CB -0.652 41.336 42.059 -0.118 0.000 0.896 534 L HN 0.461 nan 8.230 nan 0.000 0.433 535 A N -0.746 121.968 122.820 -0.176 0.000 1.898 535 A HA -0.181 4.139 4.320 0.000 0.000 0.216 535 A C 2.339 179.838 177.584 -0.141 0.000 1.181 535 A CA 2.196 54.139 52.037 -0.156 0.000 0.620 535 A CB -0.818 18.073 19.000 -0.181 0.000 0.819 535 A HN 0.384 nan 8.150 nan 0.000 0.442 536 T N 0.232 114.689 114.554 -0.162 0.000 2.777 536 T HA -0.124 4.226 4.350 0.000 0.000 0.266 536 T C 1.656 176.294 174.700 -0.102 0.000 1.040 536 T CA 1.635 63.655 62.100 -0.134 0.000 1.141 536 T CB -0.274 68.502 68.868 -0.153 0.000 0.868 536 T HN 0.672 nan 8.240 nan 0.000 0.444 537 E N 0.326 120.464 120.200 -0.103 0.000 2.268 537 E HA 0.102 4.452 4.350 0.000 0.000 0.195 537 E C 1.589 178.145 176.600 -0.073 0.000 0.995 537 E CA 0.503 56.856 56.400 -0.078 0.000 0.836 537 E CB -0.093 29.563 29.700 -0.073 0.000 0.763 537 E HN 0.570 nan 8.360 nan 0.000 0.491 538 G N 0.086 108.835 108.800 -0.085 0.000 2.148 538 G HA2 -0.252 3.708 3.960 0.000 0.000 0.203 538 G HA3 -0.252 3.708 3.960 0.000 0.000 0.203 538 G C 0.803 175.650 174.900 -0.087 0.000 0.993 538 G CA 0.085 45.139 45.100 -0.077 0.000 0.661 538 G HN 0.359 nan 8.290 nan 0.000 0.518 539 C N -0.115 119.122 119.300 -0.105 0.000 2.594 539 C HA 0.677 5.137 4.460 0.000 0.000 0.265 539 C C 1.158 176.057 174.990 -0.151 0.000 1.351 539 C CA 0.463 59.399 59.018 -0.137 0.000 1.744 539 C CB -0.746 26.910 27.740 -0.140 0.000 1.890 539 C HN 0.530 nan 8.230 nan 0.000 0.551 540 I N -1.036 119.461 120.570 -0.121 0.000 3.102 540 I HA 0.548 4.718 4.170 0.000 0.000 0.310 540 I C -0.193 175.870 176.117 -0.090 0.000 1.246 540 I CA -0.260 60.975 61.300 -0.109 0.000 0.979 540 I CB 2.004 39.940 38.000 -0.106 0.000 1.267 540 I HN 0.140 nan 8.210 nan 0.000 0.451 541 G N 4.298 113.056 108.800 -0.071 0.000 2.416 541 G HA2 0.745 4.705 3.960 0.000 0.000 0.329 541 G HA3 0.745 4.705 3.960 0.000 0.000 0.329 541 G C -1.412 173.453 174.900 -0.059 0.000 1.173 541 G CA -0.404 44.660 45.100 -0.060 0.000 0.929 541 G HN 0.388 nan 8.290 nan 0.000 0.475 542 L N 1.131 122.314 121.223 -0.067 0.000 2.370 542 L HA 0.811 5.151 4.340 0.000 0.000 0.266 542 L C 0.005 176.844 176.870 -0.051 0.000 1.002 542 L CA -0.920 53.879 54.840 -0.068 0.000 0.818 542 L CB 2.583 44.575 42.059 -0.112 0.000 1.325 542 L HN 0.738 nan 8.230 nan 0.000 0.418 543 S N 1.567 117.245 115.700 -0.035 0.000 2.548 543 S HA 0.516 4.986 4.470 0.000 0.000 0.278 543 S C -1.414 173.178 174.600 -0.013 0.000 1.150 543 S CA -0.816 57.369 58.200 -0.025 0.000 0.907 543 S CB 2.159 65.350 63.200 -0.015 0.000 1.108 543 S HN 0.690 nan 8.310 nan 0.000 0.459 544 Q N 1.048 120.838 119.800 -0.018 0.000 2.315 544 Q HA 0.561 4.901 4.340 0.000 0.000 0.273 544 Q C -0.251 175.741 176.000 -0.013 0.000 1.053 544 Q CA -0.692 55.105 55.803 -0.010 0.000 0.817 544 Q CB 2.213 30.936 28.738 -0.024 0.000 1.326 544 Q HN 0.830 nan 8.270 nan 0.000 0.423 545 T N 1.653 116.206 114.554 -0.002 0.000 2.925 545 T HA 0.090 4.440 4.350 0.000 0.000 0.245 545 T C -0.382 174.315 174.700 -0.005 0.000 1.025 545 T CA 0.774 62.874 62.100 -0.001 0.000 1.149 545 T CB 0.170 69.044 68.868 0.009 0.000 0.866 545 T HN 0.518 nan 8.240 nan 0.000 0.437 546 E N -0.381 119.820 120.200 0.002 0.000 2.299 546 E HA 0.703 5.053 4.350 0.000 0.000 0.260 546 E C 0.972 177.561 176.600 -0.018 0.000 0.944 546 E CA -0.316 56.088 56.400 0.006 0.000 0.815 546 E CB 1.281 31.001 29.700 0.034 0.000 1.252 546 E HN 0.138 nan 8.360 nan 0.000 0.418 547 A N 1.153 123.966 122.820 -0.012 0.000 2.428 547 A HA -0.257 4.063 4.320 0.000 0.000 0.232 547 A C 0.619 178.046 177.584 -0.262 0.000 1.624 547 A CA 1.919 53.904 52.037 -0.087 0.000 0.985 547 A CB -0.831 18.269 19.000 0.167 0.000 0.733 547 A HN 0.542 nan 8.150 nan 0.000 0.525 548 F N 0.422 120.378 119.950 0.009 0.000 2.883 548 F HA 0.480 5.007 4.527 -0.000 0.000 0.312 548 F C 1.260 177.071 175.800 0.019 0.000 1.246 548 F CA -0.194 57.811 58.000 0.007 0.000 1.238 548 F CB -0.095 38.901 39.000 -0.007 0.000 1.195 548 F HN 0.434 nan 8.300 nan 0.000 0.526 549 G N 0.044 108.908 108.800 0.107 0.000 2.531 549 G HA2 0.168 4.128 3.960 0.000 0.000 0.253 549 G HA3 0.168 4.128 3.960 0.000 0.000 0.253 549 G C -0.301 174.656 174.900 0.095 0.000 1.439 549 G CA -0.869 44.287 45.100 0.093 0.000 1.056 549 G HN 0.322 nan 8.290 nan 0.000 0.555 550 N N -0.725 118.025 118.700 0.083 0.000 2.529 550 N HA 0.304 5.044 4.740 0.000 0.000 0.278 550 N C -0.562 175.006 175.510 0.096 0.000 1.146 550 N CA -0.181 52.931 53.050 0.102 0.000 0.980 550 N CB 1.444 39.981 38.487 0.083 0.000 1.124 550 N HN 0.182 nan 8.380 nan 0.000 0.458 551 I N 2.361 123.015 120.570 0.140 0.000 2.306 551 I HA 0.158 4.328 4.170 0.000 0.000 0.288 551 I C -0.081 176.099 176.117 0.106 0.000 1.036 551 I CA -0.475 60.890 61.300 0.107 0.000 1.221 551 I CB 0.678 38.742 38.000 0.106 0.000 1.385 551 I HN 0.269 nan 8.210 nan 0.000 0.472 552 K N 7.429 127.864 120.400 0.059 0.000 2.312 552 K HA 0.505 4.825 4.320 0.000 0.000 0.287 552 K C -0.584 176.036 176.600 0.033 0.000 1.062 552 K CA -0.208 56.109 56.287 0.050 0.000 0.934 552 K CB 1.153 33.672 32.500 0.032 0.000 1.027 552 K HN 0.525 nan 8.250 nan 0.000 0.478 553 I N 4.215 124.813 120.570 0.046 0.000 2.339 553 I HA 0.131 4.301 4.170 0.000 0.000 0.290 553 I C 0.086 176.213 176.117 0.017 0.000 0.994 553 I CA -0.642 60.674 61.300 0.026 0.000 1.191 553 I CB 1.031 39.060 38.000 0.049 0.000 1.343 553 I HN 0.667 nan 8.210 nan 0.000 0.458 554 D N 5.921 126.320 120.400 -0.001 0.000 2.340 554 D HA 0.635 5.275 4.640 0.000 0.000 0.240 554 D C -0.763 175.525 176.300 -0.020 0.000 1.001 554 D CA -0.618 53.384 54.000 0.002 0.000 0.888 554 D CB 2.589 43.392 40.800 0.005 0.000 1.310 554 D HN 0.463 nan 8.370 nan 0.000 0.474 555 A N 1.171 123.985 122.820 -0.011 0.000 2.279 555 A HA 0.548 4.868 4.320 0.000 0.000 0.303 555 A C -0.068 177.488 177.584 -0.048 0.000 1.108 555 A CA -0.614 51.384 52.037 -0.064 0.000 0.830 555 A CB 0.836 19.799 19.000 -0.062 0.000 1.106 555 A HN 0.461 nan 8.150 nan 0.000 0.493 556 K N 0.824 121.158 120.400 -0.110 0.000 2.340 556 K HA 0.406 4.726 4.320 0.000 0.000 0.244 556 K C -2.093 174.472 176.600 -0.057 0.000 0.973 556 K CA -2.041 54.212 56.287 -0.058 0.000 0.828 556 K CB 1.629 34.087 32.500 -0.069 0.000 1.226 556 K HN 0.382 nan 8.250 nan 0.000 0.437 557 P HA -0.245 nan 4.420 nan 0.000 0.217 557 P C 1.002 178.336 177.300 0.056 0.000 1.151 557 P CA 1.584 64.753 63.100 0.116 0.000 0.849 557 P CB 0.202 31.952 31.700 0.083 0.000 0.787 558 A N 0.167 122.967 122.820 -0.035 0.000 2.019 558 A HA -0.123 4.197 4.320 0.000 0.000 0.219 558 A C 2.338 179.829 177.584 -0.155 0.000 1.164 558 A CA 0.892 52.893 52.037 -0.060 0.000 0.644 558 A CB -1.611 17.353 19.000 -0.060 0.000 0.805 558 A HN 0.199 nan 8.150 nan 0.000 0.449 559 L N -1.358 119.653 121.223 -0.353 0.000 2.349 559 L HA -0.078 4.262 4.340 0.000 0.000 0.220 559 L C -0.111 176.418 176.870 -0.568 0.000 1.130 559 L CA 0.778 55.288 54.840 -0.550 0.000 0.791 559 L CB -0.213 41.328 42.059 -0.864 0.000 0.918 559 L HN 0.396 nan 8.230 nan 0.000 0.444 560 F N -0.435 119.513 119.950 -0.002 0.000 2.523 560 F HA 0.688 5.215 4.527 0.000 0.000 0.329 560 F C 0.510 176.309 175.800 -0.001 0.000 1.061 560 F CA -0.160 57.840 58.000 -0.001 0.000 0.967 560 F CB 1.376 40.376 39.000 -0.000 0.000 1.218 560 F HN -0.198 nan 8.300 nan 0.000 0.480 561 E N 0.000 120.321 120.200 0.202 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