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 1m8v_1_E DATA FIRST_RESID 503 DATA SEQUENCE ERPLDVIHRS LDKDVLVILK KGFEFRGRLI GYDIHLNVVL ADAEMIQDGE DATA SEQUENCE VVKRYGKIVI RGDNVLAISP T 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 503 E HA 0.000 nan 4.350 nan 0.000 0.000 503 E C 0.000 176.589 176.600 -0.018 0.000 0.000 503 E CA 0.000 56.392 56.400 -0.013 0.000 0.000 503 E CB 0.000 29.694 29.700 -0.010 0.000 0.000 504 R N 0.571 121.058 120.500 -0.021 0.000 2.637 504 R HA 0.237 4.574 4.340 -0.005 0.000 0.269 504 R C -1.469 174.811 176.300 -0.033 0.000 1.089 504 R CA -1.489 54.596 56.100 -0.025 0.000 1.177 504 R CB 0.410 30.695 30.300 -0.025 0.000 1.091 504 R HN -0.199 nan 8.270 nan 0.000 0.540 505 P HA -0.215 nan 4.420 nan 0.000 0.214 505 P C 1.022 178.273 177.300 -0.081 0.000 1.169 505 P CA 1.522 64.592 63.100 -0.049 0.000 0.908 505 P CB 0.086 31.762 31.700 -0.040 0.000 0.791 506 L N -1.078 120.095 121.223 -0.083 0.000 2.275 506 L HA -0.154 4.183 4.340 -0.005 0.000 0.215 506 L C 1.889 178.698 176.870 -0.102 0.000 1.119 506 L CA 1.207 55.967 54.840 -0.132 0.000 0.790 506 L CB -0.774 41.242 42.059 -0.072 0.000 0.919 506 L HN 0.015 nan 8.230 nan 0.000 0.443 507 D N -0.415 119.951 120.400 -0.056 0.000 2.097 507 D HA -0.141 4.496 4.640 -0.005 0.000 0.197 507 D C 2.319 178.613 176.300 -0.010 0.000 0.984 507 D CA 1.167 55.152 54.000 -0.025 0.000 0.826 507 D CB -0.154 40.632 40.800 -0.025 0.000 0.973 507 D HN 0.131 nan 8.370 nan 0.000 0.460 508 V N 1.616 121.508 119.914 -0.038 0.000 2.343 508 V HA -0.202 3.915 4.120 -0.005 0.000 0.247 508 V C 2.580 178.634 176.094 -0.067 0.000 1.051 508 V CA 1.067 63.344 62.300 -0.037 0.000 1.036 508 V CB -0.366 31.433 31.823 -0.039 0.000 0.654 508 V HN 0.167 nan 8.190 nan 0.000 0.451 509 I N -0.278 120.209 120.570 -0.138 0.000 2.179 509 I HA -0.300 3.867 4.170 -0.005 0.000 0.242 509 I C 2.544 178.495 176.117 -0.277 0.000 1.088 509 I CA 2.210 63.364 61.300 -0.244 0.000 1.357 509 I CB -0.614 37.148 38.000 -0.397 0.000 1.051 509 I HN 0.395 nan 8.210 nan 0.000 0.409 510 H N 1.043 119.908 119.070 -0.342 0.000 2.352 510 H HA -0.191 4.361 4.556 -0.006 0.000 0.299 510 H C 2.326 177.660 175.328 0.009 0.000 1.097 510 H CA 1.768 57.749 56.048 -0.112 0.000 1.311 510 H CB 0.022 29.772 29.762 -0.019 0.000 1.377 510 H HN 0.015 nan 8.280 nan 0.000 0.504 511 R N -0.448 120.102 120.500 0.084 0.000 2.152 511 R HA -0.023 4.314 4.340 -0.005 0.000 0.232 511 R C 1.708 178.007 176.300 -0.002 0.000 1.117 511 R CA 1.437 57.572 56.100 0.059 0.000 0.981 511 R CB 0.123 30.448 30.300 0.042 0.000 0.870 511 R HN 0.209 nan 8.270 nan 0.000 0.451 512 S N -0.139 115.540 115.700 -0.035 0.000 2.575 512 S HA 0.181 4.648 4.470 -0.005 0.000 0.215 512 S C 0.174 174.756 174.600 -0.031 0.000 0.966 512 S CA -0.314 57.869 58.200 -0.030 0.000 0.911 512 S CB 0.162 63.343 63.200 -0.033 0.000 0.780 512 S HN 0.183 nan 8.310 nan 0.000 0.514 513 L N 2.572 123.760 121.223 -0.058 0.000 2.540 513 L HA -0.014 4.323 4.340 -0.005 0.000 0.276 513 L C 0.983 177.837 176.870 -0.027 0.000 1.212 513 L CA 0.468 55.280 54.840 -0.047 0.000 0.893 513 L CB 0.069 42.057 42.059 -0.118 0.000 1.138 513 L HN 0.233 nan 8.230 nan 0.000 0.491 514 D N 0.849 121.242 120.400 -0.012 0.000 3.077 514 D HA -0.191 4.446 4.640 -0.005 0.000 0.212 514 D C -0.188 176.112 176.300 0.001 0.000 1.125 514 D CA 1.436 55.433 54.000 -0.005 0.000 0.970 514 D CB -0.247 40.549 40.800 -0.007 0.000 1.110 514 D HN 0.517 nan 8.370 nan 0.000 0.419 515 K N 0.131 120.531 120.400 0.001 0.000 2.238 515 K HA 0.376 4.693 4.320 -0.005 0.000 0.239 515 K C -0.642 175.965 176.600 0.011 0.000 0.987 515 K CA -0.952 55.338 56.287 0.005 0.000 0.857 515 K CB 0.926 33.428 32.500 0.002 0.000 1.154 515 K HN 0.021 nan 8.250 nan 0.000 0.439 516 D N 2.251 122.660 120.400 0.015 0.000 2.348 516 D HA 0.151 4.788 4.640 -0.005 0.000 0.253 516 D C -0.194 176.121 176.300 0.024 0.000 1.161 516 D CA 0.108 54.122 54.000 0.023 0.000 0.876 516 D CB 1.193 42.008 40.800 0.025 0.000 1.160 516 D HN 0.256 nan 8.370 nan 0.000 0.459 517 V N -0.166 119.767 119.914 0.032 0.000 3.141 517 V HA 0.679 4.796 4.120 -0.005 0.000 0.312 517 V C -0.982 175.144 176.094 0.054 0.000 1.157 517 V CA -1.139 61.181 62.300 0.033 0.000 1.041 517 V CB 2.192 34.029 31.823 0.023 0.000 1.071 517 V HN 0.271 nan 8.190 nan 0.000 0.441 518 L N 1.929 123.183 121.223 0.051 0.000 2.343 518 L HA 0.758 5.095 4.340 -0.005 0.000 0.278 518 L C -0.800 176.113 176.870 0.071 0.000 0.996 518 L CA -0.232 54.649 54.840 0.069 0.000 0.831 518 L CB 1.665 43.753 42.059 0.048 0.000 1.232 518 L HN 0.643 nan 8.230 nan 0.000 0.413 519 V N 6.908 126.892 119.914 0.118 0.000 2.333 519 V HA 0.365 4.482 4.120 -0.005 0.000 0.274 519 V C 0.363 176.513 176.094 0.093 0.000 1.028 519 V CA -0.320 62.048 62.300 0.113 0.000 0.851 519 V CB 1.026 32.948 31.823 0.165 0.000 1.000 519 V HN 0.581 nan 8.190 nan 0.000 0.456 520 I N 6.540 127.130 120.570 0.033 0.000 2.308 520 I HA 0.269 4.436 4.170 -0.005 0.000 0.293 520 I C 0.061 176.148 176.117 -0.050 0.000 1.078 520 I CA 0.002 61.294 61.300 -0.013 0.000 1.292 520 I CB 0.547 38.536 38.000 -0.018 0.000 1.423 520 I HN 0.393 nan 8.210 nan 0.000 0.493 521 L N 6.740 127.887 121.223 -0.126 0.000 2.439 521 L HA 0.257 4.594 4.340 -0.005 0.000 0.261 521 L C 1.418 178.153 176.870 -0.225 0.000 1.153 521 L CA -0.510 54.210 54.840 -0.200 0.000 0.808 521 L CB 0.824 42.646 42.059 -0.395 0.000 1.126 521 L HN 0.554 nan 8.230 nan 0.000 0.460 522 K N 0.447 120.741 120.400 -0.177 0.000 2.283 522 K HA -0.063 4.254 4.320 -0.005 0.000 0.202 522 K C 0.764 177.268 176.600 -0.160 0.000 1.048 522 K CA 0.882 57.089 56.287 -0.134 0.000 0.948 522 K CB 0.021 32.469 32.500 -0.086 0.000 0.742 522 K HN 0.279 nan 8.250 nan 0.000 0.458 523 K N 0.268 120.507 120.400 -0.268 0.000 2.627 523 K HA 0.102 4.419 4.320 -0.005 0.000 0.212 523 K C 0.909 177.402 176.600 -0.179 0.000 1.041 523 K CA 0.593 56.752 56.287 -0.213 0.000 1.205 523 K CB 0.463 32.853 32.500 -0.182 0.000 0.936 523 K HN 0.435 nan 8.250 nan 0.000 0.489 524 G N 1.248 109.944 108.800 -0.173 0.000 2.420 524 G HA2 -0.294 3.663 3.960 -0.005 0.000 0.221 524 G HA3 -0.294 3.663 3.960 -0.005 0.000 0.221 524 G C 0.220 175.117 174.900 -0.005 0.000 1.117 524 G CA 0.066 45.140 45.100 -0.042 0.000 0.657 524 G HN 0.371 nan 8.290 nan 0.000 0.512 525 F N 1.817 121.721 119.950 -0.077 0.000 2.380 525 F HA 0.867 5.394 4.527 -0.001 0.000 0.319 525 F C 0.369 176.072 175.800 -0.162 0.000 1.113 525 F CA -0.807 57.113 58.000 -0.134 0.000 1.056 525 F CB 0.659 39.543 39.000 -0.194 0.000 1.289 525 F HN 0.353 nan 8.300 nan 0.000 0.515 526 E N 0.025 120.228 120.200 0.004 0.000 2.339 526 E HA 0.578 4.925 4.350 -0.005 0.000 0.262 526 E C -1.949 174.560 176.600 -0.152 0.000 0.934 526 E CA -0.879 55.489 56.400 -0.053 0.000 0.802 526 E CB 2.478 32.180 29.700 0.005 0.000 1.275 526 E HN 0.555 nan 8.360 nan 0.000 0.427 527 F N 0.517 120.526 119.950 0.099 0.000 2.518 527 F HA 0.428 4.949 4.527 -0.009 0.000 0.323 527 F C 0.098 175.939 175.800 0.069 0.000 1.129 527 F CA -0.856 57.204 58.000 0.099 0.000 0.920 527 F CB 2.205 41.247 39.000 0.070 0.000 1.160 527 F HN 0.177 nan 8.300 nan 0.000 0.440 528 R N 2.154 122.824 120.500 0.284 0.000 2.589 528 R HA 0.870 5.207 4.340 -0.005 0.000 0.293 528 R C -0.490 175.913 176.300 0.172 0.000 0.963 528 R CA -0.467 55.737 56.100 0.173 0.000 0.905 528 R CB 1.824 32.196 30.300 0.121 0.000 1.144 528 R HN 0.890 nan 8.270 nan 0.000 0.459 529 G N 2.010 110.878 108.800 0.114 0.000 2.313 529 G HA2 0.095 4.052 3.960 -0.005 0.000 0.296 529 G HA3 0.095 4.052 3.960 -0.005 0.000 0.296 529 G C -1.876 173.058 174.900 0.055 0.000 1.356 529 G CA -0.986 44.166 45.100 0.088 0.000 0.833 529 G HN 0.550 nan 8.290 nan 0.000 0.552 530 R N -0.014 120.510 120.500 0.041 0.000 2.254 530 R HA 0.535 4.872 4.340 -0.005 0.000 0.318 530 R C -0.348 175.963 176.300 0.019 0.000 1.031 530 R CA -0.713 55.404 56.100 0.027 0.000 0.905 530 R CB 0.904 31.218 30.300 0.022 0.000 1.050 530 R HN 0.494 nan 8.270 nan 0.000 0.456 531 L N 7.045 128.278 121.223 0.016 0.000 2.462 531 L HA 0.130 4.467 4.340 -0.005 0.000 0.272 531 L C 0.500 177.378 176.870 0.014 0.000 1.166 531 L CA 0.736 55.585 54.840 0.017 0.000 0.880 531 L CB 0.761 42.830 42.059 0.016 0.000 1.142 531 L HN 0.813 nan 8.230 nan 0.000 0.473 532 I N 1.472 122.050 120.570 0.013 0.000 4.442 532 I HA 0.681 4.848 4.170 -0.005 0.000 0.331 532 I C 0.437 176.551 176.117 -0.005 0.000 1.364 532 I CA 0.010 61.311 61.300 0.001 0.000 1.207 532 I CB 0.340 38.337 38.000 -0.006 0.000 1.298 532 I HN 0.610 nan 8.210 nan 0.000 0.463 533 G N 0.929 109.744 108.800 0.024 0.000 2.489 533 G HA2 0.534 4.491 3.960 -0.005 0.000 0.291 533 G HA3 0.534 4.491 3.960 -0.005 0.000 0.291 533 G C -1.825 173.133 174.900 0.097 0.000 1.487 533 G CA -0.240 44.856 45.100 -0.007 0.000 0.795 533 G HN 0.387 nan 8.290 nan 0.000 0.513 534 Y N -1.068 119.215 120.300 -0.028 0.000 2.895 534 Y HA 0.809 5.355 4.550 -0.007 0.000 0.339 534 Y C -1.471 174.427 175.900 -0.003 0.000 1.363 534 Y CA -0.619 57.473 58.100 -0.014 0.000 1.085 534 Y CB 1.075 39.528 38.460 -0.011 0.000 1.500 534 Y HN 0.984 nan 8.280 nan 0.000 0.442 535 D N -0.505 120.036 120.400 0.236 0.000 2.768 535 D HA 0.208 4.845 4.640 -0.005 0.000 0.327 535 D C -0.126 176.295 176.300 0.201 0.000 1.302 535 D CA -0.459 53.593 54.000 0.087 0.000 0.897 535 D CB 0.854 41.661 40.800 0.012 0.000 1.420 535 D HN 0.848 nan 8.370 nan 0.000 0.494 536 I N -0.200 120.383 120.570 0.022 0.000 2.454 536 I HA -0.215 3.952 4.170 -0.005 0.000 0.254 536 I C 1.134 177.188 176.117 -0.105 0.000 1.156 536 I CA 1.027 62.291 61.300 -0.060 0.000 1.433 536 I CB -0.055 37.837 38.000 -0.180 0.000 1.082 536 I HN 0.336 nan 8.210 nan 0.000 0.432 537 H N 0.318 119.424 119.070 0.061 0.000 2.556 537 H HA 0.068 4.624 4.556 0.000 0.000 0.268 537 H C 0.909 176.260 175.328 0.039 0.000 0.996 537 H CA 0.425 56.496 56.048 0.038 0.000 1.157 537 H CB 0.404 30.180 29.762 0.024 0.000 1.355 537 H HN 0.261 nan 8.280 nan 0.000 0.597 538 L N 0.047 121.355 121.223 0.142 0.000 4.793 538 L HA -0.229 4.108 4.340 -0.005 0.000 0.404 538 L C -0.200 176.729 176.870 0.099 0.000 1.022 538 L CA 0.160 55.060 54.840 0.101 0.000 1.242 538 L CB -1.628 40.468 42.059 0.062 0.000 2.049 538 L HN 0.251 nan 8.230 nan 0.000 0.637 539 N N 0.205 118.978 118.700 0.122 0.000 2.458 539 N HA 0.512 5.248 4.740 -0.005 0.000 0.258 539 N C 0.183 175.741 175.510 0.080 0.000 1.219 539 N CA 0.699 53.796 53.050 0.077 0.000 0.902 539 N CB 1.156 39.688 38.487 0.074 0.000 1.076 539 N HN 0.271 nan 8.380 nan 0.000 0.455 540 V N -0.862 119.071 119.914 0.032 0.000 2.914 540 V HA 0.707 4.824 4.120 -0.005 0.000 0.314 540 V C -0.368 175.715 176.094 -0.019 0.000 1.084 540 V CA -0.869 61.453 62.300 0.037 0.000 0.963 540 V CB 1.966 33.804 31.823 0.025 0.000 1.025 540 V HN 0.207 nan 8.190 nan 0.000 0.432 541 V N 4.665 124.575 119.914 -0.007 0.000 2.448 541 V HA 0.588 4.705 4.120 -0.005 0.000 0.295 541 V C -0.204 175.867 176.094 -0.038 0.000 1.025 541 V CA -0.376 61.899 62.300 -0.042 0.000 0.859 541 V CB 1.302 33.106 31.823 -0.031 0.000 0.988 541 V HN 0.832 nan 8.190 nan 0.000 0.431 542 L N 3.733 124.914 121.223 -0.070 0.000 2.354 542 L HA 0.951 5.288 4.340 -0.005 0.000 0.269 542 L C 0.039 176.897 176.870 -0.020 0.000 1.005 542 L CA -0.665 54.150 54.840 -0.041 0.000 0.819 542 L CB 2.130 44.154 42.059 -0.059 0.000 1.311 542 L HN 0.722 nan 8.230 nan 0.000 0.423 543 A N 0.452 123.278 122.820 0.009 0.000 2.374 543 A HA 0.618 4.935 4.320 -0.005 0.000 0.317 543 A C -0.712 176.900 177.584 0.046 0.000 1.094 543 A CA -0.417 51.635 52.037 0.025 0.000 0.765 543 A CB 0.944 19.954 19.000 0.017 0.000 1.268 543 A HN 0.856 nan 8.150 nan 0.000 0.438 544 D N -0.695 119.740 120.400 0.059 0.000 2.697 544 D HA -0.142 4.495 4.640 -0.005 0.000 0.238 544 D C 0.225 176.583 176.300 0.096 0.000 1.152 544 D CA 1.560 55.600 54.000 0.067 0.000 0.666 544 D CB -1.345 39.482 40.800 0.047 0.000 1.037 544 D HN 1.059 nan 8.370 nan 0.000 0.423 545 A N 0.903 123.809 122.820 0.144 0.000 2.306 545 A HA 0.674 4.991 4.320 -0.005 0.000 0.330 545 A C 0.321 178.093 177.584 0.314 0.000 1.146 545 A CA -0.582 51.582 52.037 0.212 0.000 0.827 545 A CB 1.289 20.398 19.000 0.182 0.000 1.178 545 A HN 0.167 nan 8.150 nan 0.000 0.490 546 E N 1.655 122.053 120.200 0.330 0.000 2.292 546 E HA 0.461 4.808 4.350 -0.005 0.000 0.272 546 E C -1.024 175.777 176.600 0.336 0.000 0.881 546 E CA -0.700 55.879 56.400 0.299 0.000 0.754 546 E CB 1.899 31.682 29.700 0.138 0.000 1.201 546 E HN 0.687 nan 8.360 nan 0.000 0.425 547 M N 3.849 123.628 119.600 0.298 0.000 2.185 547 M HA 0.374 4.851 4.480 -0.005 0.000 0.357 547 M C -1.415 174.843 176.300 -0.069 0.000 1.260 547 M CA -0.210 55.067 55.300 -0.039 0.000 1.124 547 M CB 0.442 33.012 32.600 -0.050 0.000 1.600 547 M HN 0.610 nan 8.290 nan 0.000 0.467 548 I N 4.838 125.344 120.570 -0.107 0.000 2.433 548 I HA 0.366 4.533 4.170 -0.005 0.000 0.292 548 I C -0.774 175.330 176.117 -0.022 0.000 1.001 548 I CA -0.691 60.584 61.300 -0.041 0.000 1.119 548 I CB 2.028 40.026 38.000 -0.004 0.000 1.289 548 I HN 0.676 nan 8.210 nan 0.000 0.438 549 Q N 4.696 124.481 119.800 -0.025 0.000 2.347 549 Q HA 0.229 4.566 4.340 -0.005 0.000 0.271 549 Q C -0.736 175.265 176.000 0.001 0.000 1.064 549 Q CA -0.816 54.986 55.803 -0.001 0.000 0.800 549 Q CB 2.406 31.110 28.738 -0.056 0.000 1.304 549 Q HN 0.821 nan 8.270 nan 0.000 0.438 550 D N 0.609 121.019 120.400 0.017 0.000 2.782 550 D HA -0.286 4.351 4.640 -0.005 0.000 0.231 550 D C 0.645 176.948 176.300 0.004 0.000 1.163 550 D CA 1.244 55.250 54.000 0.010 0.000 0.680 550 D CB -1.574 39.228 40.800 0.005 0.000 1.062 550 D HN 1.123 nan 8.370 nan 0.000 0.425 551 G N -0.586 108.218 108.800 0.006 0.000 2.175 551 G HA2 -0.290 3.667 3.960 -0.005 0.000 0.244 551 G HA3 -0.290 3.667 3.960 -0.005 0.000 0.244 551 G C -0.060 174.840 174.900 0.001 0.000 0.982 551 G CA 0.486 45.588 45.100 0.004 0.000 0.641 551 G HN 0.632 nan 8.290 nan 0.000 0.527 552 E N -0.768 119.429 120.200 -0.006 0.000 2.277 552 E HA 0.575 4.922 4.350 -0.005 0.000 0.266 552 E C -0.112 176.478 176.600 -0.016 0.000 0.901 552 E CA -1.046 55.348 56.400 -0.010 0.000 0.782 552 E CB 2.698 32.390 29.700 -0.014 0.000 1.228 552 E HN 0.087 nan 8.360 nan 0.000 0.424 553 V N 2.792 122.699 119.914 -0.011 0.000 2.479 553 V HA -0.017 4.100 4.120 -0.005 0.000 0.281 553 V C 0.997 177.073 176.094 -0.030 0.000 1.031 553 V CA 0.284 62.578 62.300 -0.011 0.000 1.038 553 V CB 0.717 32.540 31.823 -0.000 0.000 0.981 553 V HN 0.681 nan 8.190 nan 0.000 0.478 554 V N 1.874 121.761 119.914 -0.045 0.000 3.635 554 V HA 0.496 4.613 4.120 -0.005 0.000 0.266 554 V C 0.436 176.488 176.094 -0.069 0.000 1.316 554 V CA 0.331 62.592 62.300 -0.065 0.000 1.060 554 V CB -0.192 31.571 31.823 -0.100 0.000 0.820 554 V HN 0.734 nan 8.190 nan 0.000 0.447 555 K N -0.157 120.210 120.400 -0.055 0.000 2.597 555 K HA 0.663 4.980 4.320 -0.005 0.000 0.282 555 K C -1.353 175.145 176.600 -0.170 0.000 0.975 555 K CA -0.631 55.571 56.287 -0.141 0.000 0.867 555 K CB 2.624 35.041 32.500 -0.138 0.000 1.465 555 K HN 0.203 nan 8.250 nan 0.000 0.417 556 R N 1.502 121.752 120.500 -0.416 0.000 2.686 556 R HA 0.497 4.834 4.340 -0.005 0.000 0.283 556 R C -1.529 174.424 176.300 -0.579 0.000 0.978 556 R CA -0.890 55.038 56.100 -0.287 0.000 0.897 556 R CB 1.584 31.809 30.300 -0.125 0.000 1.192 556 R HN 0.449 nan 8.270 nan 0.000 0.457 557 Y N -0.974 119.364 120.300 0.062 0.000 2.421 557 Y HA 0.280 4.828 4.550 -0.002 0.000 0.339 557 Y C 1.122 177.034 175.900 0.020 0.000 0.996 557 Y CA -0.898 57.223 58.100 0.036 0.000 1.046 557 Y CB 2.084 40.561 38.460 0.028 0.000 1.226 557 Y HN 0.850 nan 8.280 nan 0.000 0.445 558 G N 1.743 110.624 108.800 0.135 0.000 2.422 558 G HA2 -0.099 3.858 3.960 -0.005 0.000 0.218 558 G HA3 -0.099 3.858 3.960 -0.005 0.000 0.218 558 G C 0.156 175.102 174.900 0.077 0.000 1.146 558 G CA 0.731 45.879 45.100 0.080 0.000 0.769 558 G HN 0.435 nan 8.290 nan 0.000 0.547 559 K N -1.074 119.378 120.400 0.088 0.000 2.542 559 K HA 0.627 4.944 4.320 -0.005 0.000 0.259 559 K C -2.167 174.433 176.600 -0.001 0.000 0.932 559 K CA -0.838 55.469 56.287 0.034 0.000 0.820 559 K CB 2.135 34.643 32.500 0.014 0.000 1.345 559 K HN 0.043 nan 8.250 nan 0.000 0.432 560 I N 3.055 123.571 120.570 -0.090 0.000 2.680 560 I HA 0.331 4.498 4.170 -0.005 0.000 0.291 560 I C -1.730 174.256 176.117 -0.218 0.000 1.244 560 I CA -0.841 60.330 61.300 -0.216 0.000 1.042 560 I CB 2.006 39.724 38.000 -0.471 0.000 1.277 560 I HN 0.341 nan 8.210 nan 0.000 0.423 561 V N 8.218 128.021 119.914 -0.185 0.000 2.333 561 V HA 0.429 4.546 4.120 -0.005 0.000 0.274 561 V C 0.176 176.170 176.094 -0.167 0.000 1.028 561 V CA -0.300 61.916 62.300 -0.140 0.000 0.851 561 V CB 1.153 32.927 31.823 -0.081 0.000 1.000 561 V HN 0.449 nan 8.190 nan 0.000 0.456 562 I N 4.805 125.270 120.570 -0.174 0.000 2.353 562 I HA 0.427 4.594 4.170 -0.005 0.000 0.293 562 I C 1.354 177.435 176.117 -0.060 0.000 0.992 562 I CA -0.405 60.806 61.300 -0.149 0.000 1.268 562 I CB 1.227 39.118 38.000 -0.182 0.000 1.387 562 I HN 0.538 nan 8.210 nan 0.000 0.478 563 R N 4.414 124.893 120.500 -0.036 0.000 2.366 563 R HA -0.025 4.312 4.340 -0.005 0.000 0.201 563 R C 1.530 177.831 176.300 0.002 0.000 1.057 563 R CA 0.889 56.980 56.100 -0.015 0.000 1.086 563 R CB -0.482 29.807 30.300 -0.018 0.000 0.914 563 R HN 1.086 nan 8.270 nan 0.000 0.476 564 G N 1.071 109.877 108.800 0.010 0.000 2.771 564 G HA2 -0.469 3.488 3.960 -0.005 0.000 0.239 564 G HA3 -0.469 3.488 3.960 -0.005 0.000 0.239 564 G C 0.790 175.700 174.900 0.017 0.000 1.087 564 G CA 0.996 46.112 45.100 0.026 0.000 0.712 564 G HN 0.583 nan 8.290 nan 0.000 0.541 565 D N 1.113 121.516 120.400 0.005 0.000 2.378 565 D HA 0.005 4.642 4.640 -0.005 0.000 0.222 565 D C 1.859 178.152 176.300 -0.011 0.000 0.980 565 D CA 1.337 55.334 54.000 -0.006 0.000 0.907 565 D CB -0.351 40.436 40.800 -0.022 0.000 0.899 565 D HN 0.545 nan 8.370 nan 0.000 0.527 566 N N -0.090 118.603 118.700 -0.010 0.000 2.220 566 N HA 0.040 4.777 4.740 -0.005 0.000 0.195 566 N C 0.246 175.734 175.510 -0.037 0.000 1.123 566 N CA 0.087 53.122 53.050 -0.026 0.000 0.874 566 N CB 1.335 39.813 38.487 -0.014 0.000 0.995 566 N HN 0.157 nan 8.380 nan 0.000 0.498 567 V N -0.070 119.835 119.914 -0.016 0.000 2.546 567 V HA 0.261 4.378 4.120 -0.005 0.000 0.284 567 V C 1.400 177.480 176.094 -0.022 0.000 1.050 567 V CA -0.597 61.695 62.300 -0.014 0.000 0.981 567 V CB 1.712 33.539 31.823 0.006 0.000 0.990 567 V HN -0.079 nan 8.190 nan 0.000 0.474 568 L N 4.014 125.219 121.223 -0.030 0.000 2.189 568 L HA 0.787 5.124 4.340 -0.005 0.000 0.199 568 L C 0.878 177.737 176.870 -0.017 0.000 1.074 568 L CA 1.664 56.486 54.840 -0.029 0.000 0.783 568 L CB 0.013 42.048 42.059 -0.040 0.000 0.955 568 L HN 1.120 nan 8.230 nan 0.000 0.460 569 A N -1.095 121.717 122.820 -0.013 0.000 2.610 569 A HA 0.681 4.998 4.320 -0.005 0.000 0.291 569 A C -1.483 176.102 177.584 0.001 0.000 1.086 569 A CA -0.501 51.532 52.037 -0.007 0.000 0.677 569 A CB 0.919 19.914 19.000 -0.009 0.000 1.278 569 A HN 0.049 nan 8.150 nan 0.000 0.414 570 I N 0.520 121.089 120.570 -0.002 0.000 2.647 570 I HA 0.630 4.797 4.170 -0.005 0.000 0.295 570 I C -0.208 175.908 176.117 -0.001 0.000 1.078 570 I CA -0.586 60.716 61.300 0.004 0.000 1.048 570 I CB 2.377 40.373 38.000 -0.006 0.000 1.239 570 I HN 0.559 nan 8.210 nan 0.000 0.421 571 S N 5.980 121.684 115.700 0.006 0.000 2.571 571 S HA 0.620 5.087 4.470 -0.005 0.000 0.284 571 S C -2.823 171.780 174.600 0.006 0.000 1.128 571 S CA -1.343 56.859 58.200 0.003 0.000 0.970 571 S CB 1.874 65.078 63.200 0.006 0.000 1.039 571 S HN 0.191 nan 8.310 nan 0.000 0.485 572 P HA 0.465 nan 4.420 nan 0.000 0.271 572 P C -0.411 176.894 177.300 0.008 0.000 1.216 572 P CA 0.690 63.792 63.100 0.002 0.000 0.771 572 P CB 0.783 32.481 31.700 -0.003 0.000 0.864 573 T N 0.000 114.561 114.554 0.012 0.000 0.000 573 T HA 0.000 4.347 4.350 -0.005 0.000 0.000 573 T CA 0.000 62.109 62.100 0.014 0.000 0.000 573 T CB 0.000 68.874 68.868 0.011 0.000 0.000 573 T HN 0.000 nan 8.240 nan 0.000 0.000