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_L 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 0.000 176.593 176.600 -0.012 0.000 0.000 503 E CA 0.000 56.395 56.400 -0.008 0.000 0.000 503 E CB 0.000 29.695 29.700 -0.007 0.000 0.000 504 R N 2.066 122.558 120.500 -0.013 0.000 2.539 504 R HA 0.218 4.557 4.340 -0.001 0.000 0.275 504 R C -1.751 174.535 176.300 -0.023 0.000 1.077 504 R CA -1.719 54.371 56.100 -0.016 0.000 1.097 504 R CB 0.210 30.502 30.300 -0.015 0.000 1.018 504 R HN 0.107 nan 8.270 nan 0.000 0.483 505 P HA -0.264 nan 4.420 nan 0.000 0.222 505 P C 0.989 178.253 177.300 -0.060 0.000 1.159 505 P CA 1.683 64.760 63.100 -0.038 0.000 0.920 505 P CB 0.090 31.772 31.700 -0.030 0.000 0.793 506 L N -1.661 119.532 121.223 -0.051 0.000 2.395 506 L HA -0.094 4.246 4.340 -0.001 0.000 0.218 506 L C 1.796 178.641 176.870 -0.042 0.000 1.130 506 L CA 0.984 55.783 54.840 -0.069 0.000 0.826 506 L CB -0.713 41.336 42.059 -0.016 0.000 0.941 506 L HN 0.013 nan 8.230 nan 0.000 0.451 507 D N -0.101 120.285 120.400 -0.022 0.000 2.103 507 D HA -0.127 4.512 4.640 -0.001 0.000 0.199 507 D C 2.344 178.649 176.300 0.008 0.000 0.978 507 D CA 1.053 55.055 54.000 0.003 0.000 0.829 507 D CB -0.154 40.644 40.800 -0.004 0.000 0.981 507 D HN 0.078 nan 8.370 nan 0.000 0.464 508 V N 1.645 121.544 119.914 -0.025 0.000 2.287 508 V HA -0.229 3.891 4.120 -0.001 0.000 0.248 508 V C 2.579 178.631 176.094 -0.070 0.000 1.053 508 V CA 1.209 63.487 62.300 -0.035 0.000 1.027 508 V CB -0.410 31.388 31.823 -0.040 0.000 0.646 508 V HN 0.177 nan 8.190 nan 0.000 0.447 509 I N -0.467 120.021 120.570 -0.137 0.000 2.179 509 I HA -0.287 3.882 4.170 -0.001 0.000 0.242 509 I C 2.550 178.497 176.117 -0.283 0.000 1.088 509 I CA 2.173 63.317 61.300 -0.260 0.000 1.357 509 I CB -0.584 37.150 38.000 -0.442 0.000 1.051 509 I HN 0.393 nan 8.210 nan 0.000 0.409 510 H N 1.697 120.590 119.070 -0.295 0.000 2.352 510 H HA -0.118 4.438 4.556 -0.001 0.000 0.299 510 H C 2.221 177.547 175.328 -0.003 0.000 1.097 510 H CA 1.660 57.664 56.048 -0.074 0.000 1.311 510 H CB 0.112 29.899 29.762 0.043 0.000 1.377 510 H HN 0.144 nan 8.280 nan 0.000 0.504 511 R N -0.416 120.114 120.500 0.050 0.000 2.285 511 R HA 0.015 4.355 4.340 -0.001 0.000 0.213 511 R C 1.803 178.081 176.300 -0.037 0.000 1.068 511 R CA 0.978 57.093 56.100 0.025 0.000 1.004 511 R CB 0.098 30.424 30.300 0.043 0.000 0.873 511 R HN 0.212 nan 8.270 nan 0.000 0.467 512 S N 0.889 116.548 115.700 -0.068 0.000 2.528 512 S HA 0.143 4.613 4.470 -0.001 0.000 0.219 512 S C 0.773 175.339 174.600 -0.058 0.000 0.985 512 S CA -0.211 57.955 58.200 -0.058 0.000 0.914 512 S CB 0.053 63.216 63.200 -0.062 0.000 0.776 512 S HN 0.192 nan 8.310 nan 0.000 0.526 513 L N 3.069 124.238 121.223 -0.089 0.000 2.678 513 L HA -0.114 4.226 4.340 -0.001 0.000 0.285 513 L C 0.333 177.178 176.870 -0.042 0.000 1.233 513 L CA 0.501 55.302 54.840 -0.065 0.000 0.920 513 L CB -0.043 41.937 42.059 -0.131 0.000 1.176 513 L HN 0.322 nan 8.230 nan 0.000 0.495 514 D N 1.135 121.523 120.400 -0.020 0.000 3.090 514 D HA -0.162 4.478 4.640 -0.001 0.000 0.215 514 D C 0.144 176.440 176.300 -0.007 0.000 1.140 514 D CA 1.167 55.160 54.000 -0.011 0.000 0.937 514 D CB -0.422 40.370 40.800 -0.013 0.000 1.108 514 D HN 0.569 nan 8.370 nan 0.000 0.420 515 K N 0.282 120.677 120.400 -0.009 0.000 2.295 515 K HA 0.329 4.649 4.320 -0.001 0.000 0.239 515 K C -0.515 176.086 176.600 0.001 0.000 0.991 515 K CA -0.798 55.486 56.287 -0.004 0.000 0.845 515 K CB 1.309 33.803 32.500 -0.010 0.000 1.197 515 K HN -0.179 nan 8.250 nan 0.000 0.441 516 D N 1.877 122.281 120.400 0.007 0.000 2.308 516 D HA 0.215 4.855 4.640 -0.001 0.000 0.251 516 D C -0.299 176.009 176.300 0.012 0.000 1.127 516 D CA -0.111 53.898 54.000 0.015 0.000 0.876 516 D CB 1.237 42.049 40.800 0.020 0.000 1.176 516 D HN 0.272 nan 8.370 nan 0.000 0.446 517 V N -0.507 119.418 119.914 0.018 0.000 3.141 517 V HA 0.683 4.802 4.120 -0.001 0.000 0.312 517 V C -1.121 174.994 176.094 0.033 0.000 1.157 517 V CA -1.140 61.169 62.300 0.015 0.000 1.041 517 V CB 2.069 33.892 31.823 0.002 0.000 1.071 517 V HN 0.278 nan 8.190 nan 0.000 0.441 518 L N 2.096 123.336 121.223 0.029 0.000 2.333 518 L HA 0.793 5.132 4.340 -0.001 0.000 0.280 518 L C -0.723 176.172 176.870 0.042 0.000 1.004 518 L CA -0.227 54.639 54.840 0.044 0.000 0.820 518 L CB 1.745 43.821 42.059 0.029 0.000 1.247 518 L HN 0.638 nan 8.230 nan 0.000 0.416 519 V N 7.085 127.046 119.914 0.077 0.000 2.293 519 V HA 0.378 4.497 4.120 -0.001 0.000 0.275 519 V C 0.260 176.385 176.094 0.051 0.000 1.021 519 V CA -0.389 61.953 62.300 0.069 0.000 0.815 519 V CB 0.887 32.771 31.823 0.102 0.000 1.025 519 V HN 0.595 nan 8.190 nan 0.000 0.448 520 I N 6.134 126.705 120.570 0.002 0.000 2.379 520 I HA 0.257 4.427 4.170 -0.001 0.000 0.290 520 I C 0.117 176.189 176.117 -0.075 0.000 1.063 520 I CA 0.087 61.363 61.300 -0.039 0.000 1.351 520 I CB 0.621 38.603 38.000 -0.031 0.000 1.410 520 I HN 0.386 nan 8.210 nan 0.000 0.505 521 L N 6.801 127.926 121.223 -0.162 0.000 2.439 521 L HA 0.310 4.649 4.340 -0.001 0.000 0.259 521 L C 1.418 178.170 176.870 -0.197 0.000 1.129 521 L CA -0.634 54.072 54.840 -0.223 0.000 0.803 521 L CB 0.712 42.487 42.059 -0.474 0.000 1.161 521 L HN 0.551 nan 8.230 nan 0.000 0.462 522 K N 0.272 120.580 120.400 -0.152 0.000 2.097 522 K HA -0.110 4.209 4.320 -0.001 0.000 0.205 522 K C 1.448 177.989 176.600 -0.098 0.000 1.050 522 K CA 0.993 57.222 56.287 -0.096 0.000 0.938 522 K CB -0.034 32.430 32.500 -0.059 0.000 0.718 522 K HN 0.233 nan 8.250 nan 0.000 0.442 523 K N -0.011 120.295 120.400 -0.158 0.000 2.585 523 K HA -0.083 4.237 4.320 -0.001 0.000 0.194 523 K C 0.998 177.616 176.600 0.030 0.000 1.037 523 K CA 0.931 57.183 56.287 -0.059 0.000 0.964 523 K CB -0.311 32.179 32.500 -0.017 0.000 0.787 523 K HN 0.440 nan 8.250 nan 0.000 0.488 524 G N -0.414 108.353 108.800 -0.054 0.000 2.490 524 G HA2 -0.308 3.652 3.960 -0.001 0.000 0.214 524 G HA3 -0.308 3.652 3.960 -0.001 0.000 0.214 524 G C 0.442 175.379 174.900 0.062 0.000 1.151 524 G CA 0.065 45.189 45.100 0.040 0.000 0.684 524 G HN 0.365 nan 8.290 nan 0.000 0.518 525 F N 1.702 121.614 119.950 -0.064 0.000 2.234 525 F HA 0.822 5.348 4.527 -0.001 0.000 0.292 525 F C 0.545 176.265 175.800 -0.134 0.000 1.187 525 F CA -0.203 57.729 58.000 -0.115 0.000 1.128 525 F CB 0.324 39.222 39.000 -0.170 0.000 1.507 525 F HN 0.481 nan 8.300 nan 0.000 0.512 526 E N -0.857 119.309 120.200 -0.058 0.000 2.445 526 E HA 0.521 4.870 4.350 -0.001 0.000 0.279 526 E C -2.094 174.372 176.600 -0.223 0.000 1.018 526 E CA -0.909 55.408 56.400 -0.139 0.000 0.816 526 E CB 2.178 31.857 29.700 -0.035 0.000 1.356 526 E HN 0.501 nan 8.360 nan 0.000 0.462 527 F N 0.245 120.221 119.950 0.044 0.000 2.551 527 F HA 0.546 5.073 4.527 -0.001 0.000 0.316 527 F C 0.060 175.883 175.800 0.039 0.000 1.089 527 F CA -0.835 57.200 58.000 0.059 0.000 0.915 527 F CB 2.436 41.447 39.000 0.017 0.000 1.186 527 F HN 0.198 nan 8.300 nan 0.000 0.456 528 R N 1.461 122.115 120.500 0.257 0.000 2.599 528 R HA 0.827 5.167 4.340 -0.001 0.000 0.295 528 R C -0.671 175.717 176.300 0.147 0.000 0.963 528 R CA -0.501 55.690 56.100 0.151 0.000 0.883 528 R CB 1.839 32.202 30.300 0.105 0.000 1.171 528 R HN 0.925 nan 8.270 nan 0.000 0.450 529 G N 2.124 110.982 108.800 0.096 0.000 2.428 529 G HA2 0.181 4.141 3.960 -0.001 0.000 0.304 529 G HA3 0.181 4.141 3.960 -0.001 0.000 0.304 529 G C -1.832 173.094 174.900 0.044 0.000 1.303 529 G CA -0.895 44.250 45.100 0.074 0.000 0.825 529 G HN 0.482 nan 8.290 nan 0.000 0.484 530 R N 0.312 120.832 120.500 0.032 0.000 2.215 530 R HA 0.464 4.803 4.340 -0.001 0.000 0.336 530 R C -0.534 175.772 176.300 0.011 0.000 0.996 530 R CA -0.720 55.392 56.100 0.019 0.000 0.847 530 R CB 0.825 31.135 30.300 0.018 0.000 1.127 530 R HN 0.440 nan 8.270 nan 0.000 0.465 531 L N 7.266 128.494 121.223 0.007 0.000 2.615 531 L HA 0.033 4.372 4.340 -0.001 0.000 0.271 531 L C 0.591 177.469 176.870 0.014 0.000 1.183 531 L CA 0.885 55.730 54.840 0.009 0.000 0.933 531 L CB 0.407 42.467 42.059 0.002 0.000 1.199 531 L HN 0.762 nan 8.230 nan 0.000 0.487 532 I N 2.049 122.629 120.570 0.017 0.000 4.009 532 I HA 0.700 4.869 4.170 -0.001 0.000 0.331 532 I C 0.546 176.672 176.117 0.014 0.000 1.462 532 I CA 0.090 61.396 61.300 0.009 0.000 1.117 532 I CB -0.025 37.974 38.000 -0.001 0.000 1.091 532 I HN 0.622 nan 8.210 nan 0.000 0.410 533 G N 0.962 109.797 108.800 0.060 0.000 2.328 533 G HA2 0.472 4.431 3.960 -0.001 0.000 0.295 533 G HA3 0.472 4.431 3.960 -0.001 0.000 0.295 533 G C -1.736 173.272 174.900 0.180 0.000 1.413 533 G CA -0.147 44.982 45.100 0.049 0.000 0.817 533 G HN 0.490 nan 8.290 nan 0.000 0.546 534 Y N -1.606 118.681 120.300 -0.022 0.000 2.972 534 Y HA 0.676 5.225 4.550 -0.001 0.000 0.387 534 Y C -1.523 174.374 175.900 -0.004 0.000 1.212 534 Y CA -0.554 57.538 58.100 -0.012 0.000 1.147 534 Y CB 0.559 39.013 38.460 -0.010 0.000 1.561 534 Y HN 1.076 nan 8.280 nan 0.000 0.454 535 D N -0.231 120.243 120.400 0.124 0.000 2.798 535 D HA 0.308 4.948 4.640 -0.001 0.000 0.308 535 D C -0.095 176.289 176.300 0.140 0.000 1.187 535 D CA -0.557 53.448 54.000 0.009 0.000 1.033 535 D CB 1.052 41.837 40.800 -0.025 0.000 1.445 535 D HN 0.813 nan 8.370 nan 0.000 0.550 536 I N -0.385 120.158 120.570 -0.045 0.000 2.676 536 I HA -0.165 4.005 4.170 -0.001 0.000 0.259 536 I C 1.041 177.115 176.117 -0.071 0.000 1.194 536 I CA 0.699 61.958 61.300 -0.069 0.000 1.473 536 I CB -0.048 37.848 38.000 -0.174 0.000 1.096 536 I HN 0.328 nan 8.210 nan 0.000 0.443 537 H N 0.176 119.279 119.070 0.056 0.000 2.559 537 H HA 0.026 4.581 4.556 -0.001 0.000 0.273 537 H C 1.097 176.446 175.328 0.035 0.000 1.000 537 H CA 0.451 56.519 56.048 0.034 0.000 1.195 537 H CB 0.376 30.150 29.762 0.020 0.000 1.368 537 H HN 0.257 nan 8.280 nan 0.000 0.592 538 L N 0.346 121.659 121.223 0.150 0.000 4.793 538 L HA -0.219 4.120 4.340 -0.001 0.000 0.404 538 L C -0.413 176.514 176.870 0.095 0.000 1.022 538 L CA 0.131 55.031 54.840 0.100 0.000 1.242 538 L CB -1.529 40.565 42.059 0.058 0.000 2.049 538 L HN 0.239 nan 8.230 nan 0.000 0.637 539 N N 0.189 118.964 118.700 0.125 0.000 2.513 539 N HA 0.588 5.328 4.740 -0.001 0.000 0.268 539 N C 0.168 175.730 175.510 0.087 0.000 1.180 539 N CA 0.731 53.829 53.050 0.080 0.000 0.948 539 N CB 1.382 39.920 38.487 0.085 0.000 1.083 539 N HN 0.298 nan 8.380 nan 0.000 0.455 540 V N -0.991 118.945 119.914 0.037 0.000 3.040 540 V HA 0.717 4.837 4.120 -0.001 0.000 0.312 540 V C -0.381 175.706 176.094 -0.012 0.000 1.115 540 V CA -0.865 61.465 62.300 0.051 0.000 0.998 540 V CB 1.916 33.758 31.823 0.032 0.000 1.042 540 V HN 0.213 nan 8.190 nan 0.000 0.433 541 V N 3.501 123.416 119.914 0.002 0.000 2.628 541 V HA 0.650 4.770 4.120 -0.001 0.000 0.306 541 V C -0.318 175.754 176.094 -0.036 0.000 1.045 541 V CA -0.489 61.788 62.300 -0.038 0.000 0.905 541 V CB 1.478 33.286 31.823 -0.025 0.000 0.997 541 V HN 0.843 nan 8.190 nan 0.000 0.436 542 L N 3.195 124.378 121.223 -0.067 0.000 2.401 542 L HA 0.905 5.244 4.340 -0.001 0.000 0.266 542 L C -0.115 176.743 176.870 -0.020 0.000 0.991 542 L CA -0.749 54.066 54.840 -0.041 0.000 0.818 542 L CB 2.154 44.178 42.059 -0.059 0.000 1.321 542 L HN 0.733 nan 8.230 nan 0.000 0.413 543 A N 0.757 123.581 122.820 0.007 0.000 2.324 543 A HA 0.601 4.921 4.320 -0.001 0.000 0.330 543 A C -0.430 177.181 177.584 0.045 0.000 1.165 543 A CA -0.341 51.710 52.037 0.023 0.000 0.813 543 A CB 0.653 19.663 19.000 0.018 0.000 1.197 543 A HN 0.888 nan 8.150 nan 0.000 0.484 544 D N -0.467 119.971 120.400 0.063 0.000 2.697 544 D HA -0.150 4.489 4.640 -0.001 0.000 0.238 544 D C 0.341 176.706 176.300 0.109 0.000 1.152 544 D CA 1.420 55.467 54.000 0.078 0.000 0.666 544 D CB -1.371 39.462 40.800 0.054 0.000 1.037 544 D HN 1.011 nan 8.370 nan 0.000 0.423 545 A N 0.710 123.625 122.820 0.158 0.000 2.286 545 A HA 0.593 4.912 4.320 -0.001 0.000 0.286 545 A C 0.412 178.201 177.584 0.342 0.000 1.097 545 A CA -0.328 51.844 52.037 0.225 0.000 0.821 545 A CB 1.106 20.206 19.000 0.168 0.000 1.076 545 A HN 0.164 nan 8.150 nan 0.000 0.490 546 E N 1.110 121.533 120.200 0.371 0.000 2.260 546 E HA 0.295 4.645 4.350 -0.001 0.000 0.266 546 E C -1.141 175.660 176.600 0.335 0.000 0.887 546 E CA -0.387 56.208 56.400 0.326 0.000 0.777 546 E CB 1.964 31.765 29.700 0.168 0.000 1.205 546 E HN 0.722 nan 8.360 nan 0.000 0.414 547 M N 4.513 124.304 119.600 0.319 0.000 2.200 547 M HA 0.329 4.808 4.480 -0.001 0.000 0.355 547 M C -1.218 175.044 176.300 -0.062 0.000 1.283 547 M CA 0.125 55.379 55.300 -0.076 0.000 1.124 547 M CB 0.322 32.930 32.600 0.013 0.000 1.625 547 M HN 0.550 nan 8.290 nan 0.000 0.463 548 I N 4.319 124.826 120.570 -0.106 0.000 2.530 548 I HA 0.437 4.607 4.170 -0.001 0.000 0.297 548 I C -0.661 175.450 176.117 -0.010 0.000 1.011 548 I CA -0.677 60.603 61.300 -0.033 0.000 1.107 548 I CB 2.096 40.094 38.000 -0.003 0.000 1.285 548 I HN 0.656 nan 8.210 nan 0.000 0.436 549 Q N 4.589 124.378 119.800 -0.017 0.000 2.295 549 Q HA 0.205 4.544 4.340 -0.001 0.000 0.268 549 Q C -1.109 174.887 176.000 -0.008 0.000 1.010 549 Q CA -0.454 55.344 55.803 -0.007 0.000 0.856 549 Q CB 1.706 30.401 28.738 -0.071 0.000 1.349 549 Q HN 0.761 nan 8.270 nan 0.000 0.412 550 D N 2.466 122.870 120.400 0.006 0.000 3.067 550 D HA -0.250 4.390 4.640 -0.001 0.000 0.216 550 D C 0.638 176.939 176.300 0.001 0.000 1.162 550 D CA 1.823 55.824 54.000 0.002 0.000 0.960 550 D CB -1.164 39.633 40.800 -0.006 0.000 1.129 550 D HN 1.116 nan 8.370 nan 0.000 0.408 551 G N 0.526 109.327 108.800 0.003 0.000 2.163 551 G HA2 -0.269 3.690 3.960 -0.001 0.000 0.213 551 G HA3 -0.269 3.690 3.960 -0.001 0.000 0.213 551 G C -0.084 174.817 174.900 0.001 0.000 0.991 551 G CA 0.463 45.566 45.100 0.004 0.000 0.653 551 G HN 0.642 nan 8.290 nan 0.000 0.518 552 E N 0.128 120.326 120.200 -0.004 0.000 2.288 552 E HA 0.576 4.925 4.350 -0.001 0.000 0.268 552 E C -0.081 176.514 176.600 -0.008 0.000 0.885 552 E CA -0.862 55.535 56.400 -0.006 0.000 0.767 552 E CB 2.145 31.838 29.700 -0.011 0.000 1.220 552 E HN 0.126 nan 8.360 nan 0.000 0.427 553 V N 4.639 124.553 119.914 -0.000 0.000 2.421 553 V HA 0.003 4.122 4.120 -0.001 0.000 0.271 553 V C 1.076 177.163 176.094 -0.012 0.000 1.031 553 V CA 0.256 62.560 62.300 0.006 0.000 1.032 553 V CB 0.593 32.427 31.823 0.018 0.000 1.009 553 V HN 0.626 nan 8.190 nan 0.000 0.477 554 V N 2.103 122.003 119.914 -0.023 0.000 3.578 554 V HA 0.535 4.654 4.120 -0.001 0.000 0.290 554 V C 0.276 176.344 176.094 -0.045 0.000 1.376 554 V CA 0.269 62.542 62.300 -0.044 0.000 1.083 554 V CB -0.435 31.343 31.823 -0.075 0.000 0.911 554 V HN 0.799 nan 8.190 nan 0.000 0.433 555 K N 0.123 120.509 120.400 -0.023 0.000 2.675 555 K HA 0.539 4.858 4.320 -0.001 0.000 0.280 555 K C -1.426 175.131 176.600 -0.072 0.000 0.993 555 K CA -0.600 55.634 56.287 -0.089 0.000 0.863 555 K CB 1.784 34.226 32.500 -0.097 0.000 1.438 555 K HN 0.289 nan 8.250 nan 0.000 0.389 556 R N 1.773 122.116 120.500 -0.262 0.000 2.744 556 R HA 0.514 4.853 4.340 -0.001 0.000 0.279 556 R C -1.459 174.622 176.300 -0.364 0.000 0.977 556 R CA -0.949 55.074 56.100 -0.128 0.000 0.906 556 R CB 1.602 31.877 30.300 -0.042 0.000 1.197 556 R HN 0.442 nan 8.270 nan 0.000 0.463 557 Y N -1.260 119.088 120.300 0.080 0.000 2.492 557 Y HA 0.307 4.856 4.550 -0.001 0.000 0.346 557 Y C 1.081 176.999 175.900 0.030 0.000 0.997 557 Y CA -0.827 57.303 58.100 0.051 0.000 1.025 557 Y CB 2.007 40.495 38.460 0.045 0.000 1.263 557 Y HN 0.820 nan 8.280 nan 0.000 0.454 558 G N 1.471 110.366 108.800 0.157 0.000 2.434 558 G HA2 -0.095 3.864 3.960 -0.001 0.000 0.214 558 G HA3 -0.095 3.864 3.960 -0.001 0.000 0.214 558 G C -0.062 174.888 174.900 0.084 0.000 1.202 558 G CA 0.566 45.721 45.100 0.093 0.000 0.788 558 G HN 0.392 nan 8.290 nan 0.000 0.539 559 K N -0.413 120.034 120.400 0.078 0.000 2.565 559 K HA 0.585 4.904 4.320 -0.001 0.000 0.249 559 K C -1.989 174.607 176.600 -0.008 0.000 0.958 559 K CA -0.677 55.626 56.287 0.027 0.000 0.806 559 K CB 1.777 34.286 32.500 0.014 0.000 1.194 559 K HN 0.134 nan 8.250 nan 0.000 0.434 560 I N 4.317 124.831 120.570 -0.093 0.000 2.545 560 I HA 0.373 4.543 4.170 -0.001 0.000 0.292 560 I C -1.257 174.728 176.117 -0.220 0.000 1.040 560 I CA -1.032 60.139 61.300 -0.215 0.000 1.068 560 I CB 1.907 39.606 38.000 -0.502 0.000 1.251 560 I HN 0.309 nan 8.210 nan 0.000 0.424 561 V N 8.191 127.996 119.914 -0.183 0.000 2.370 561 V HA 0.415 4.535 4.120 -0.001 0.000 0.279 561 V C 0.096 176.082 176.094 -0.180 0.000 1.029 561 V CA -0.392 61.824 62.300 -0.141 0.000 0.870 561 V CB 1.333 33.109 31.823 -0.078 0.000 0.984 561 V HN 0.465 nan 8.190 nan 0.000 0.451 562 I N 4.917 125.379 120.570 -0.180 0.000 2.339 562 I HA 0.438 4.608 4.170 -0.001 0.000 0.290 562 I C 0.636 176.707 176.117 -0.077 0.000 0.994 562 I CA -0.531 60.667 61.300 -0.169 0.000 1.191 562 I CB 1.245 39.117 38.000 -0.214 0.000 1.343 562 I HN 0.549 nan 8.210 nan 0.000 0.458 563 R N 4.668 125.135 120.500 -0.054 0.000 2.399 563 R HA 0.065 4.405 4.340 -0.001 0.000 0.324 563 R C 1.377 177.667 176.300 -0.017 0.000 1.030 563 R CA 0.267 56.350 56.100 -0.028 0.000 0.984 563 R CB 0.584 30.867 30.300 -0.029 0.000 0.961 563 R HN 0.940 nan 8.270 nan 0.000 0.433 564 G N 3.299 112.104 108.800 0.007 0.000 2.562 564 G HA2 -0.339 3.620 3.960 -0.001 0.000 0.223 564 G HA3 -0.339 3.620 3.960 -0.001 0.000 0.223 564 G C 0.953 175.857 174.900 0.006 0.000 1.102 564 G CA 0.957 46.069 45.100 0.020 0.000 0.742 564 G HN 0.713 nan 8.290 nan 0.000 0.587 565 D N 0.162 120.558 120.400 -0.006 0.000 2.378 565 D HA -0.019 4.621 4.640 -0.001 0.000 0.222 565 D C 1.845 178.135 176.300 -0.018 0.000 0.980 565 D CA 0.369 54.361 54.000 -0.013 0.000 0.907 565 D CB -0.134 40.651 40.800 -0.026 0.000 0.899 565 D HN 0.279 nan 8.370 nan 0.000 0.527 566 N N -0.553 118.133 118.700 -0.022 0.000 2.236 566 N HA 0.023 4.763 4.740 -0.001 0.000 0.196 566 N C -0.269 175.210 175.510 -0.051 0.000 1.114 566 N CA 0.003 53.031 53.050 -0.036 0.000 0.859 566 N CB 1.500 39.966 38.487 -0.034 0.000 0.982 566 N HN 0.020 nan 8.380 nan 0.000 0.493 567 V N 1.838 121.732 119.914 -0.033 0.000 2.546 567 V HA 0.116 4.235 4.120 -0.001 0.000 0.284 567 V C 1.322 177.396 176.094 -0.034 0.000 1.050 567 V CA -0.222 62.058 62.300 -0.034 0.000 0.981 567 V CB 2.074 33.886 31.823 -0.018 0.000 0.990 567 V HN 0.040 nan 8.190 nan 0.000 0.474 568 L N 4.254 125.453 121.223 -0.041 0.000 2.262 568 L HA 0.712 5.052 4.340 -0.001 0.000 0.197 568 L C 0.730 177.585 176.870 -0.025 0.000 1.073 568 L CA 1.390 56.209 54.840 -0.034 0.000 0.800 568 L CB 0.248 42.282 42.059 -0.043 0.000 0.987 568 L HN 0.785 nan 8.230 nan 0.000 0.470 569 A N -0.906 121.900 122.820 -0.024 0.000 2.612 569 A HA 0.658 4.978 4.320 -0.001 0.000 0.293 569 A C -1.519 176.056 177.584 -0.016 0.000 1.075 569 A CA -0.476 51.550 52.037 -0.020 0.000 0.680 569 A CB 0.959 19.948 19.000 -0.017 0.000 1.279 569 A HN 0.048 nan 8.150 nan 0.000 0.411 570 I N 0.770 121.329 120.570 -0.019 0.000 2.545 570 I HA 0.595 4.765 4.170 -0.001 0.000 0.292 570 I C -0.081 176.025 176.117 -0.018 0.000 1.040 570 I CA -0.547 60.743 61.300 -0.018 0.000 1.068 570 I CB 2.278 40.259 38.000 -0.032 0.000 1.251 570 I HN 0.515 nan 8.210 nan 0.000 0.424 571 S N 6.599 122.293 115.700 -0.010 0.000 2.647 571 S HA 0.582 5.051 4.470 -0.001 0.000 0.300 571 S C -2.698 171.898 174.600 -0.007 0.000 1.129 571 S CA -1.419 56.775 58.200 -0.009 0.000 1.029 571 S CB 1.631 64.829 63.200 -0.003 0.000 1.007 571 S HN 0.188 nan 8.310 nan 0.000 0.484 572 P HA 0.371 nan 4.420 nan 0.000 0.271 572 P C -0.255 177.043 177.300 -0.003 0.000 1.218 572 P CA 0.625 63.718 63.100 -0.011 0.000 0.780 572 P CB 0.568 32.258 31.700 -0.016 0.000 0.901 573 T N 0.000 114.554 114.554 0.001 0.000 0.000 573 T HA 0.000 4.349 4.350 -0.001 0.000 0.000 573 T CA 0.000 62.103 62.100 0.005 0.000 0.000 573 T CB 0.000 68.870 68.868 0.003 0.000 0.000 573 T HN 0.000 nan 8.240 nan 0.000 0.000