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 2vph_1_A DATA FIRST_RESID 513 DATA SEQUENCE DNLVLIRMKP DENGRFGFNV KGGYDQKMPV IVSRVAPGTP ADLCVPRLNE DATA SEQUENCE GDQVVLINGR DIAEHTHDQV VLFIKASCER HSGELMLLVR PNAVESTV 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 513 D HA 0.000 nan 4.640 nan 0.000 0.175 513 D C 0.000 176.295 176.300 -0.008 0.000 2.045 513 D CA 0.000 53.996 54.000 -0.007 0.000 0.868 513 D CB 0.000 40.795 40.800 -0.008 0.000 0.688 514 N N 1.002 119.696 118.700 -0.009 0.000 2.646 514 N HA 0.180 4.919 4.740 -0.001 0.000 0.296 514 N C -0.837 174.664 175.510 -0.015 0.000 1.886 514 N CA -0.263 52.780 53.050 -0.011 0.000 0.855 514 N CB 0.133 38.614 38.487 -0.010 0.000 1.336 514 N HN 0.292 nan 8.380 nan 0.000 0.496 515 L N -0.224 120.989 121.223 -0.017 0.000 2.456 515 L HA 0.602 4.941 4.340 -0.001 0.000 0.257 515 L C -0.021 176.834 176.870 -0.026 0.000 1.162 515 L CA -1.036 53.791 54.840 -0.022 0.000 0.808 515 L CB 1.250 43.296 42.059 -0.022 0.000 1.136 515 L HN -0.123 nan 8.230 nan 0.000 0.466 516 V N 2.351 122.245 119.914 -0.033 0.000 2.588 516 V HA 0.336 4.456 4.120 -0.001 0.000 0.304 516 V C -0.588 175.478 176.094 -0.046 0.000 1.042 516 V CA -0.528 61.749 62.300 -0.038 0.000 0.877 516 V CB 2.127 33.925 31.823 -0.042 0.000 0.996 516 V HN 0.385 nan 8.190 nan 0.000 0.425 517 L N 6.486 127.683 121.223 -0.042 0.000 2.272 517 L HA 0.660 5.000 4.340 -0.001 0.000 0.289 517 L C -0.599 176.240 176.870 -0.052 0.000 1.032 517 L CA 0.285 55.097 54.840 -0.047 0.000 0.810 517 L CB 0.912 42.949 42.059 -0.038 0.000 1.205 517 L HN 0.534 nan 8.230 nan 0.000 0.422 518 I N 4.931 125.460 120.570 -0.067 0.000 2.465 518 I HA 0.510 4.680 4.170 -0.001 0.000 0.291 518 I C -0.514 175.561 176.117 -0.070 0.000 1.014 518 I CA -0.868 60.387 61.300 -0.074 0.000 1.093 518 I CB 1.810 39.743 38.000 -0.112 0.000 1.267 518 I HN 0.514 nan 8.210 nan 0.000 0.431 519 R N 5.751 126.224 120.500 -0.045 0.000 2.670 519 R HA 0.773 5.113 4.340 -0.001 0.000 0.289 519 R C -1.058 175.245 176.300 0.004 0.000 0.965 519 R CA -0.556 55.529 56.100 -0.026 0.000 0.899 519 R CB 2.103 32.398 30.300 -0.008 0.000 1.173 519 R HN 0.597 nan 8.270 nan 0.000 0.456 520 M N 1.384 121.008 119.600 0.041 0.000 2.284 520 M HA 0.392 4.871 4.480 -0.001 0.000 0.281 520 M C -1.499 174.958 176.300 0.261 0.000 1.083 520 M CA -0.534 54.840 55.300 0.124 0.000 0.965 520 M CB 1.808 34.458 32.600 0.082 0.000 1.717 520 M HN 0.342 nan 8.290 nan 0.000 0.479 521 K N 5.494 126.033 120.400 0.233 0.000 2.156 521 K HA 0.572 4.892 4.320 -0.001 0.000 0.271 521 K C -2.400 174.303 176.600 0.171 0.000 0.995 521 K CA -1.526 54.888 56.287 0.212 0.000 0.890 521 K CB 1.275 33.835 32.500 0.100 0.000 1.073 521 K HN 0.334 nan 8.250 nan 0.000 0.454 522 P HA -0.019 nan 4.420 nan 0.000 0.272 522 P C -0.918 176.258 177.300 -0.206 0.000 1.230 522 P CA -0.352 62.472 63.100 -0.460 0.000 0.788 522 P CB 0.495 31.749 31.700 -0.743 0.000 0.949 523 D N -0.475 119.803 120.400 -0.204 0.000 2.314 523 D HA 0.083 4.723 4.640 -0.001 0.000 0.252 523 D C 1.538 177.773 176.300 -0.107 0.000 1.295 523 D CA 0.193 54.129 54.000 -0.107 0.000 0.995 523 D CB -0.852 39.903 40.800 -0.075 0.000 1.125 523 D HN 0.408 nan 8.370 nan 0.000 0.537 524 E N -0.775 119.383 120.200 -0.069 0.000 2.265 524 E HA -0.158 4.192 4.350 -0.001 0.000 0.196 524 E C 1.162 177.722 176.600 -0.066 0.000 0.996 524 E CA 1.186 57.551 56.400 -0.057 0.000 0.832 524 E CB -0.866 28.812 29.700 -0.037 0.000 0.756 524 E HN 0.481 nan 8.360 nan 0.000 0.491 525 N N -0.722 117.929 118.700 -0.081 0.000 2.235 525 N HA 0.244 4.983 4.740 -0.001 0.000 0.209 525 N C 1.209 176.647 175.510 -0.121 0.000 1.122 525 N CA 0.679 53.680 53.050 -0.082 0.000 0.845 525 N CB 1.117 39.564 38.487 -0.066 0.000 1.004 525 N HN 0.545 nan 8.380 nan 0.000 0.499 526 G N 1.065 109.760 108.800 -0.174 0.000 2.148 526 G HA2 -0.309 3.650 3.960 -0.001 0.000 0.254 526 G HA3 -0.309 3.650 3.960 -0.001 0.000 0.254 526 G C 0.113 174.773 174.900 -0.400 0.000 0.981 526 G CA -0.108 44.838 45.100 -0.256 0.000 0.670 526 G HN 0.309 nan 8.290 nan 0.000 0.528 527 R N -1.387 118.904 120.500 -0.349 0.000 2.598 527 R HA 0.663 5.002 4.340 -0.001 0.000 0.279 527 R C 0.518 176.567 176.300 -0.418 0.000 0.984 527 R CA -0.685 55.223 56.100 -0.320 0.000 0.999 527 R CB 0.508 30.726 30.300 -0.136 0.000 1.114 527 R HN 0.073 nan 8.270 nan 0.000 0.493 528 F N -0.532 119.419 119.950 0.002 0.000 2.653 528 F HA 0.234 4.762 4.527 0.002 0.000 0.288 528 F C 1.488 177.387 175.800 0.165 0.000 1.121 528 F CA 0.468 58.535 58.000 0.111 0.000 1.384 528 F CB 0.572 39.715 39.000 0.237 0.000 1.115 528 F HN 0.878 nan 8.300 nan 0.000 0.599 529 G N 1.081 110.016 108.800 0.225 0.000 2.140 529 G HA2 -0.243 3.717 3.960 -0.001 0.000 0.211 529 G HA3 -0.243 3.717 3.960 -0.001 0.000 0.211 529 G C -0.131 174.935 174.900 0.278 0.000 1.013 529 G CA 0.048 45.257 45.100 0.182 0.000 0.705 529 G HN 0.410 nan 8.290 nan 0.000 0.508 530 F N -1.308 118.705 119.950 0.104 0.000 2.620 530 F HA 0.861 5.386 4.527 -0.002 0.000 0.320 530 F C -0.552 175.289 175.800 0.068 0.000 1.069 530 F CA -1.994 56.049 58.000 0.071 0.000 0.953 530 F CB 1.100 40.133 39.000 0.054 0.000 1.322 530 F HN -0.076 nan 8.300 nan 0.000 0.479 531 N N 0.710 119.523 118.700 0.189 0.000 2.370 531 N HA 0.639 5.379 4.740 -0.001 0.000 0.303 531 N C -1.279 174.353 175.510 0.203 0.000 1.103 531 N CA -0.663 52.442 53.050 0.092 0.000 0.848 531 N CB 2.183 40.726 38.487 0.093 0.000 1.235 531 N HN 0.741 nan 8.380 nan 0.000 0.496 532 V N -1.564 118.437 119.914 0.145 0.000 2.680 532 V HA 0.677 4.797 4.120 -0.001 0.000 0.309 532 V C -0.220 176.026 176.094 0.253 0.000 1.052 532 V CA -0.768 61.649 62.300 0.195 0.000 0.908 532 V CB 1.760 33.677 31.823 0.156 0.000 1.001 532 V HN 0.426 nan 8.190 nan 0.000 0.431 533 K N 2.173 122.708 120.400 0.225 0.000 2.295 533 K HA 0.893 5.212 4.320 -0.001 0.000 0.239 533 K C 0.222 176.967 176.600 0.242 0.000 0.991 533 K CA -0.109 56.313 56.287 0.225 0.000 0.845 533 K CB 1.916 34.478 32.500 0.103 0.000 1.197 533 K HN 1.679 nan 8.250 nan 0.000 0.441 534 G N -0.525 108.411 108.800 0.228 0.000 2.655 534 G HA2 0.268 4.227 3.960 -0.001 0.000 0.680 534 G HA3 0.268 4.227 3.960 -0.001 0.000 0.680 534 G C -0.272 174.796 174.900 0.280 0.000 1.302 534 G CA -0.629 44.586 45.100 0.193 0.000 0.872 534 G HN 1.083 nan 8.290 nan 0.000 0.540 535 G N -2.703 106.213 108.800 0.194 0.000 2.359 535 G HA2 0.482 4.442 3.960 -0.001 0.000 0.314 535 G HA3 0.482 4.442 3.960 -0.001 0.000 0.314 535 G C 0.162 175.183 174.900 0.203 0.000 1.364 535 G CA 0.395 45.624 45.100 0.216 0.000 0.978 535 G HN 2.073 nan 8.290 nan 0.000 0.615 536 Y N 1.037 121.393 120.300 0.094 0.000 2.181 536 Y HA -0.113 4.436 4.550 -0.001 0.000 0.288 536 Y C 2.654 178.583 175.900 0.048 0.000 1.146 536 Y CA 2.954 61.090 58.100 0.060 0.000 1.164 536 Y CB 0.078 38.568 38.460 0.049 0.000 0.982 536 Y HN 0.577 nan 8.280 nan 0.000 0.515 537 D N -0.703 119.723 120.400 0.043 0.000 2.269 537 D HA -0.177 4.462 4.640 -0.001 0.000 0.208 537 D C 1.317 177.577 176.300 -0.067 0.000 0.963 537 D CA 1.152 55.115 54.000 -0.063 0.000 0.864 537 D CB -0.645 40.178 40.800 0.039 0.000 0.936 537 D HN 0.535 nan 8.370 nan 0.000 0.505 538 Q N -0.629 119.160 119.800 -0.017 0.000 2.319 538 Q HA 0.129 4.469 4.340 -0.001 0.000 0.202 538 Q C 0.749 176.730 176.000 -0.032 0.000 0.896 538 Q CA 0.665 56.455 55.803 -0.022 0.000 0.942 538 Q CB 0.177 28.918 28.738 0.005 0.000 1.083 538 Q HN 0.444 nan 8.270 nan 0.000 0.510 539 K N 0.461 120.826 120.400 -0.058 0.000 3.035 539 K HA -0.202 4.118 4.320 -0.001 0.000 0.262 539 K C -0.147 176.454 176.600 0.001 0.000 1.024 539 K CA 1.514 57.770 56.287 -0.051 0.000 0.748 539 K CB -2.202 30.254 32.500 -0.072 0.000 1.247 539 K HN 0.167 nan 8.250 nan 0.000 0.482 540 M N -0.336 119.283 119.600 0.032 0.000 2.446 540 M HA 0.480 4.959 4.480 -0.001 0.000 0.294 540 M C -2.687 173.657 176.300 0.073 0.000 1.158 540 M CA -2.618 52.709 55.300 0.045 0.000 0.899 540 M CB 2.062 34.686 32.600 0.040 0.000 1.687 540 M HN 0.060 nan 8.290 nan 0.000 0.455 541 P HA 0.155 nan 4.420 nan 0.000 0.269 541 P C -0.447 176.907 177.300 0.091 0.000 1.215 541 P CA -0.334 62.812 63.100 0.076 0.000 0.780 541 P CB 0.473 32.207 31.700 0.056 0.000 0.898 542 V N 3.848 123.821 119.914 0.098 0.000 2.415 542 V HA 0.089 4.209 4.120 -0.001 0.000 0.267 542 V C 0.672 176.819 176.094 0.088 0.000 1.042 542 V CA 0.261 62.627 62.300 0.109 0.000 1.000 542 V CB -0.447 31.441 31.823 0.107 0.000 1.015 542 V HN 0.337 nan 8.190 nan 0.000 0.478 543 I N 5.334 125.963 120.570 0.097 0.000 2.509 543 I HA 0.349 4.519 4.170 -0.001 0.000 0.293 543 I C 0.050 176.230 176.117 0.105 0.000 1.020 543 I CA -0.823 60.524 61.300 0.079 0.000 1.088 543 I CB 2.029 40.067 38.000 0.064 0.000 1.267 543 I HN 0.203 nan 8.210 nan 0.000 0.430 544 V N 5.614 125.579 119.914 0.086 0.000 2.421 544 V HA 0.055 4.174 4.120 -0.001 0.000 0.271 544 V C 1.378 177.534 176.094 0.102 0.000 1.031 544 V CA 0.192 62.564 62.300 0.120 0.000 1.032 544 V CB 0.569 32.408 31.823 0.027 0.000 1.009 544 V HN 0.989 nan 8.190 nan 0.000 0.477 545 S N 3.850 119.627 115.700 0.127 0.000 2.503 545 S HA 0.281 4.751 4.470 -0.001 0.000 0.215 545 S C 0.652 175.304 174.600 0.086 0.000 1.003 545 S CA -0.309 57.945 58.200 0.091 0.000 0.910 545 S CB 0.313 63.564 63.200 0.085 0.000 0.790 545 S HN 0.637 nan 8.310 nan 0.000 0.514 546 R N 0.097 120.666 120.500 0.116 0.000 2.594 546 R HA 0.603 4.942 4.340 -0.001 0.000 0.265 546 R C -2.482 173.905 176.300 0.145 0.000 1.070 546 R CA -0.325 55.837 56.100 0.103 0.000 0.909 546 R CB 1.767 32.118 30.300 0.085 0.000 1.243 546 R HN 0.054 nan 8.270 nan 0.000 0.455 547 V N 3.389 123.369 119.914 0.110 0.000 2.447 547 V HA 0.726 4.845 4.120 -0.001 0.000 0.292 547 V C -0.164 175.986 176.094 0.093 0.000 1.021 547 V CA -0.685 61.688 62.300 0.123 0.000 0.850 547 V CB 1.525 33.391 31.823 0.071 0.000 1.005 547 V HN 0.945 nan 8.190 nan 0.000 0.426 548 A N 7.234 130.117 122.820 0.105 0.000 2.388 548 A HA 0.748 5.068 4.320 -0.001 0.000 0.257 548 A C -2.498 175.124 177.584 0.063 0.000 1.095 548 A CA -1.383 50.699 52.037 0.074 0.000 0.791 548 A CB 0.144 19.186 19.000 0.070 0.000 1.029 548 A HN 0.614 nan 8.150 nan 0.000 0.489 549 P HA 0.245 nan 4.420 nan 0.000 0.264 549 P C 0.996 178.318 177.300 0.037 0.000 1.193 549 P CA 1.802 64.924 63.100 0.037 0.000 0.763 549 P CB 0.660 32.377 31.700 0.028 0.000 0.810 550 G N 1.611 110.432 108.800 0.035 0.000 2.162 550 G HA2 -0.234 3.726 3.960 -0.001 0.000 0.260 550 G HA3 -0.234 3.726 3.960 -0.001 0.000 0.260 550 G C 0.383 175.307 174.900 0.040 0.000 0.976 550 G CA 0.513 45.632 45.100 0.032 0.000 0.655 550 G HN 0.794 nan 8.290 nan 0.000 0.533 551 T N -2.510 112.078 114.554 0.057 0.000 2.874 551 T HA 0.640 4.989 4.350 -0.001 0.000 0.281 551 T C -0.775 173.982 174.700 0.096 0.000 0.994 551 T CA -1.002 61.145 62.100 0.077 0.000 1.015 551 T CB 2.212 71.144 68.868 0.107 0.000 1.028 551 T HN -0.094 nan 8.240 nan 0.000 0.523 552 P HA -0.094 nan 4.420 nan 0.000 0.216 552 P C 1.682 179.070 177.300 0.148 0.000 1.153 552 P CA 1.686 64.875 63.100 0.147 0.000 0.858 552 P CB -0.361 31.472 31.700 0.222 0.000 0.789 553 A N -0.352 122.584 122.820 0.193 0.000 1.978 553 A HA -0.258 4.061 4.320 -0.001 0.000 0.220 553 A C 2.178 179.788 177.584 0.043 0.000 1.170 553 A CA 2.297 54.398 52.037 0.105 0.000 0.636 553 A CB -1.558 17.547 19.000 0.175 0.000 0.810 553 A HN 0.187 nan 8.150 nan 0.000 0.448 554 D N -0.530 119.909 120.400 0.065 0.000 2.162 554 D HA -0.020 4.620 4.640 -0.001 0.000 0.203 554 D C 1.566 177.883 176.300 0.028 0.000 0.967 554 D CA 0.915 54.939 54.000 0.040 0.000 0.840 554 D CB -0.112 40.717 40.800 0.048 0.000 0.972 554 D HN 0.410 nan 8.370 nan 0.000 0.482 555 L N 0.521 121.766 121.223 0.038 0.000 2.607 555 L HA 0.247 4.587 4.340 -0.001 0.000 0.228 555 L C 0.882 177.766 176.870 0.025 0.000 1.123 555 L CA -0.386 54.472 54.840 0.030 0.000 0.890 555 L CB -0.174 41.906 42.059 0.034 0.000 1.103 555 L HN 0.225 nan 8.230 nan 0.000 0.468 556 C N -1.362 117.952 119.300 0.024 0.000 2.563 556 C HA 0.561 5.020 4.460 -0.001 0.000 0.358 556 C C 0.429 175.418 174.990 -0.001 0.000 1.336 556 C CA -0.995 58.032 59.018 0.015 0.000 2.454 556 C CB 1.450 29.198 27.740 0.013 0.000 2.448 556 C HN 0.048 nan 8.230 nan 0.000 0.670 557 V N 3.223 123.135 119.914 -0.004 0.000 2.482 557 V HA 0.570 4.689 4.120 -0.001 0.000 0.295 557 V C -2.302 173.782 176.094 -0.016 0.000 1.026 557 V CA -0.994 61.300 62.300 -0.010 0.000 0.856 557 V CB 1.313 33.133 31.823 -0.004 0.000 1.001 557 V HN 1.077 nan 8.190 nan 0.000 0.424 558 P HA 0.276 nan 4.420 nan 0.000 0.269 558 P C -0.430 176.849 177.300 -0.036 0.000 1.209 558 P CA -0.282 62.801 63.100 -0.028 0.000 0.776 558 P CB 0.364 32.043 31.700 -0.034 0.000 0.876 559 R N 1.481 121.962 120.500 -0.033 0.000 2.643 559 R HA 0.196 4.535 4.340 -0.001 0.000 0.270 559 R C -0.326 175.934 176.300 -0.068 0.000 1.061 559 R CA -0.558 55.518 56.100 -0.039 0.000 1.107 559 R CB 0.012 30.298 30.300 -0.025 0.000 0.999 559 R HN 0.361 nan 8.270 nan 0.000 0.460 560 L N 4.331 125.495 121.223 -0.099 0.000 2.319 560 L HA 0.250 4.590 4.340 -0.001 0.000 0.280 560 L C -1.029 175.778 176.870 -0.104 0.000 1.099 560 L CA 0.179 54.925 54.840 -0.156 0.000 0.828 560 L CB 0.798 42.676 42.059 -0.302 0.000 1.150 560 L HN 0.630 nan 8.230 nan 0.000 0.442 561 N N 3.523 122.171 118.700 -0.085 0.000 2.370 561 N HA 0.299 5.038 4.740 -0.001 0.000 0.303 561 N C -0.872 174.617 175.510 -0.036 0.000 1.103 561 N CA -0.662 52.360 53.050 -0.045 0.000 0.848 561 N CB 1.193 39.661 38.487 -0.031 0.000 1.235 561 N HN 0.570 nan 8.380 nan 0.000 0.496 562 E N -0.083 120.112 120.200 -0.008 0.000 2.452 562 E HA 0.244 4.594 4.350 -0.001 0.000 0.261 562 E C 0.785 177.389 176.600 0.006 0.000 0.987 562 E CA 0.631 57.038 56.400 0.011 0.000 0.926 562 E CB 0.265 29.980 29.700 0.025 0.000 0.934 562 E HN 0.827 nan 8.360 nan 0.000 0.452 563 G N 3.012 111.821 108.800 0.015 0.000 2.217 563 G HA2 -0.239 3.720 3.960 -0.001 0.000 0.246 563 G HA3 -0.239 3.720 3.960 -0.001 0.000 0.246 563 G C -0.158 174.744 174.900 0.004 0.000 0.990 563 G CA 0.006 45.114 45.100 0.014 0.000 0.627 563 G HN 0.587 nan 8.290 nan 0.000 0.522 564 D N 0.943 121.336 120.400 -0.013 0.000 2.455 564 D HA 0.367 5.006 4.640 -0.001 0.000 0.241 564 D C 0.655 176.947 176.300 -0.012 0.000 1.138 564 D CA 0.475 54.459 54.000 -0.026 0.000 0.877 564 D CB 0.776 41.539 40.800 -0.060 0.000 1.187 564 D HN 0.582 nan 8.370 nan 0.000 0.451 565 Q N 1.554 121.350 119.800 -0.007 0.000 2.278 565 Q HA 0.351 4.690 4.340 -0.001 0.000 0.257 565 Q C -1.163 174.837 176.000 -0.001 0.000 0.928 565 Q CA -0.823 54.985 55.803 0.008 0.000 0.932 565 Q CB 1.020 29.767 28.738 0.015 0.000 1.221 565 Q HN 0.189 nan 8.270 nan 0.000 0.434 566 V N 5.536 125.457 119.914 0.012 0.000 2.470 566 V HA 0.028 4.147 4.120 -0.001 0.000 0.276 566 V C 0.795 176.897 176.094 0.014 0.000 1.040 566 V CA -0.009 62.293 62.300 0.004 0.000 1.008 566 V CB 1.057 32.896 31.823 0.026 0.000 0.990 566 V HN 0.831 nan 8.190 nan 0.000 0.477 567 V N 5.559 125.470 119.914 -0.004 0.000 2.690 567 V HA 0.254 4.374 4.120 -0.001 0.000 0.240 567 V C 0.387 176.474 176.094 -0.011 0.000 1.078 567 V CA 0.747 63.047 62.300 -0.000 0.000 1.102 567 V CB 0.125 31.942 31.823 -0.009 0.000 0.800 567 V HN 0.594 nan 8.190 nan 0.000 0.479 568 L N 0.349 121.552 121.223 -0.033 0.000 2.381 568 L HA 0.609 4.948 4.340 -0.001 0.000 0.268 568 L C -1.193 175.634 176.870 -0.073 0.000 0.997 568 L CA -0.389 54.415 54.840 -0.059 0.000 0.818 568 L CB 2.503 44.523 42.059 -0.065 0.000 1.310 568 L HN 0.028 nan 8.230 nan 0.000 0.416 569 I N 2.993 123.495 120.570 -0.113 0.000 2.411 569 I HA 0.301 4.470 4.170 -0.001 0.000 0.284 569 I C -0.385 175.637 176.117 -0.159 0.000 1.012 569 I CA -0.568 60.665 61.300 -0.112 0.000 1.119 569 I CB 1.481 39.440 38.000 -0.068 0.000 1.261 569 I HN 0.672 nan 8.210 nan 0.000 0.448 570 N N 5.174 123.807 118.700 -0.112 0.000 2.727 570 N HA -0.208 4.531 4.740 -0.001 0.000 0.249 570 N C 0.953 176.391 175.510 -0.119 0.000 1.048 570 N CA 1.351 54.341 53.050 -0.101 0.000 0.714 570 N CB -0.863 37.573 38.487 -0.084 0.000 0.959 570 N HN 1.187 nan 8.380 nan 0.000 0.544 571 G N -0.876 107.857 108.800 -0.110 0.000 2.199 571 G HA2 -0.378 3.582 3.960 -0.001 0.000 0.254 571 G HA3 -0.378 3.582 3.960 -0.001 0.000 0.254 571 G C 0.085 174.908 174.900 -0.128 0.000 0.982 571 G CA 0.568 45.608 45.100 -0.100 0.000 0.632 571 G HN 0.681 nan 8.290 nan 0.000 0.529 572 R N 1.023 121.403 120.500 -0.199 0.000 2.312 572 R HA 0.426 4.765 4.340 -0.001 0.000 0.311 572 R C -0.937 175.256 176.300 -0.179 0.000 1.004 572 R CA -0.601 55.349 56.100 -0.249 0.000 0.902 572 R CB 0.560 30.543 30.300 -0.530 0.000 1.073 572 R HN 0.099 nan 8.270 nan 0.000 0.457 573 D N 4.980 125.327 120.400 -0.089 0.000 2.358 573 D HA 0.002 4.641 4.640 -0.001 0.000 0.258 573 D C 0.998 177.339 176.300 0.069 0.000 1.223 573 D CA -0.135 53.855 54.000 -0.017 0.000 0.886 573 D CB 0.717 41.515 40.800 -0.003 0.000 1.120 573 D HN 0.636 nan 8.370 nan 0.000 0.482 574 I N 1.207 121.831 120.570 0.090 0.000 3.875 574 I HA 0.263 4.433 4.170 -0.001 0.000 0.329 574 I C 1.742 177.996 176.117 0.230 0.000 1.295 574 I CA -0.417 61.031 61.300 0.246 0.000 1.129 574 I CB 0.293 38.389 38.000 0.160 0.000 1.008 574 I HN 0.245 nan 8.210 nan 0.000 0.413 575 A N 1.979 124.870 122.820 0.117 0.000 1.958 575 A HA -0.201 4.118 4.320 -0.001 0.000 0.221 575 A C 1.902 179.503 177.584 0.030 0.000 1.178 575 A CA 1.924 54.005 52.037 0.073 0.000 0.642 575 A CB -0.498 18.522 19.000 0.033 0.000 0.816 575 A HN 0.699 nan 8.150 nan 0.000 0.453 576 E N -1.172 118.944 120.200 -0.139 0.000 2.585 576 E HA 0.180 4.529 4.350 -0.001 0.000 0.206 576 E C -0.931 175.311 176.600 -0.598 0.000 1.007 576 E CA -0.234 55.848 56.400 -0.530 0.000 1.028 576 E CB 0.226 29.545 29.700 -0.634 0.000 1.087 576 E HN 0.762 nan 8.360 nan 0.000 0.455 577 H N 0.292 119.338 119.070 -0.039 0.000 2.499 577 H HA 0.160 4.716 4.556 -0.000 0.000 0.340 577 H C 0.577 176.000 175.328 0.159 0.000 1.148 577 H CA -0.450 55.641 56.048 0.070 0.000 1.215 577 H CB 1.312 31.194 29.762 0.200 0.000 1.529 577 H HN 0.005 nan 8.280 nan 0.000 0.510 578 T N -1.782 112.938 114.554 0.277 0.000 2.813 578 T HA -0.056 4.293 4.350 -0.001 0.000 0.297 578 T C 1.352 176.160 174.700 0.180 0.000 1.036 578 T CA -0.232 62.012 62.100 0.241 0.000 1.044 578 T CB 0.795 69.772 68.868 0.182 0.000 0.993 578 T HN 0.814 nan 8.240 nan 0.000 0.535 579 H N 0.747 119.874 119.070 0.095 0.000 2.321 579 H HA -0.142 4.413 4.556 -0.001 0.000 0.295 579 H C 1.574 176.912 175.328 0.018 0.000 1.102 579 H CA 2.709 58.792 56.048 0.059 0.000 1.266 579 H CB -0.236 29.552 29.762 0.042 0.000 1.363 579 H HN 0.724 nan 8.280 nan 0.000 0.492 580 D N -0.127 120.319 120.400 0.077 0.000 2.144 580 D HA -0.123 4.517 4.640 -0.001 0.000 0.200 580 D C 2.255 178.469 176.300 -0.143 0.000 0.978 580 D CA 0.986 54.976 54.000 -0.016 0.000 0.833 580 D CB -0.282 40.536 40.800 0.031 0.000 0.961 580 D HN 0.586 nan 8.370 nan 0.000 0.470 581 Q N 0.235 119.943 119.800 -0.153 0.000 2.061 581 Q HA -0.109 4.231 4.340 -0.001 0.000 0.204 581 Q C 2.388 178.037 176.000 -0.586 0.000 0.984 581 Q CA 0.956 56.522 55.803 -0.394 0.000 0.846 581 Q CB -0.037 28.563 28.738 -0.230 0.000 0.902 581 Q HN 0.126 nan 8.270 nan 0.000 0.421 582 V N 0.158 119.931 119.914 -0.235 0.000 2.287 582 V HA -0.255 3.865 4.120 -0.001 0.000 0.248 582 V C 2.214 178.239 176.094 -0.115 0.000 1.053 582 V CA 1.552 63.816 62.300 -0.059 0.000 1.027 582 V CB -0.502 31.313 31.823 -0.013 0.000 0.646 582 V HN 0.215 nan 8.190 nan 0.000 0.447 583 V N -0.669 119.111 119.914 -0.224 0.000 2.343 583 V HA -0.250 3.870 4.120 -0.001 0.000 0.247 583 V C 2.351 178.367 176.094 -0.130 0.000 1.051 583 V CA 1.895 64.086 62.300 -0.181 0.000 1.036 583 V CB -0.568 31.134 31.823 -0.202 0.000 0.654 583 V HN 0.426 nan 8.190 nan 0.000 0.451 584 L N -0.899 120.199 121.223 -0.208 0.000 2.046 584 L HA -0.089 4.251 4.340 -0.001 0.000 0.208 584 L C 2.201 179.001 176.870 -0.116 0.000 1.077 584 L CA 1.926 56.650 54.840 -0.194 0.000 0.747 584 L CB -0.787 41.097 42.059 -0.293 0.000 0.896 584 L HN 0.232 nan 8.230 nan 0.000 0.432 585 F N -0.409 119.498 119.950 -0.072 0.000 2.126 585 F HA -0.243 4.283 4.527 -0.001 0.000 0.299 585 F C 2.424 178.200 175.800 -0.041 0.000 1.096 585 F CA 1.321 59.276 58.000 -0.075 0.000 1.255 585 F CB -0.992 37.934 39.000 -0.122 0.000 0.997 585 F HN 0.046 nan 8.300 nan 0.000 0.479 586 I N -0.229 120.422 120.570 0.134 0.000 2.252 586 I HA -0.285 3.884 4.170 -0.001 0.000 0.245 586 I C 2.186 178.396 176.117 0.155 0.000 1.102 586 I CA 1.419 62.769 61.300 0.083 0.000 1.385 586 I CB -0.464 37.549 38.000 0.022 0.000 1.064 586 I HN 0.059 nan 8.210 nan 0.000 0.414 587 K N 1.089 121.557 120.400 0.113 0.000 2.288 587 K HA 0.078 4.397 4.320 -0.001 0.000 0.201 587 K C 0.919 177.584 176.600 0.107 0.000 1.048 587 K CA 0.412 56.769 56.287 0.118 0.000 0.956 587 K CB -0.082 32.441 32.500 0.039 0.000 0.746 587 K HN 0.222 nan 8.250 nan 0.000 0.461 588 A N 1.311 124.191 122.820 0.101 0.000 2.489 588 A HA 0.223 4.542 4.320 -0.001 0.000 0.289 588 A C 1.311 178.954 177.584 0.098 0.000 1.216 588 A CA 0.618 52.708 52.037 0.089 0.000 0.883 588 A CB -0.287 18.777 19.000 0.107 0.000 1.110 588 A HN 0.421 nan 8.150 nan 0.000 0.523 589 S N 1.464 117.211 115.700 0.079 0.000 2.481 589 S HA -0.013 4.456 4.470 -0.001 0.000 0.231 589 S C 1.805 176.441 174.600 0.059 0.000 0.996 589 S CA 1.648 59.894 58.200 0.077 0.000 0.942 589 S CB -0.781 62.449 63.200 0.050 0.000 0.768 589 S HN 1.331 nan 8.310 nan 0.000 0.520 590 C N 1.301 120.631 119.300 0.050 0.000 2.562 590 C HA 0.368 4.828 4.460 -0.001 0.000 0.266 590 C C 1.890 176.902 174.990 0.037 0.000 1.382 590 C CA 0.729 59.770 59.018 0.039 0.000 1.742 590 C CB -0.377 27.383 27.740 0.033 0.000 1.812 590 C HN 0.648 nan 8.230 nan 0.000 0.559 591 E N 0.155 120.383 120.200 0.046 0.000 2.481 591 E HA 0.071 4.420 4.350 -0.001 0.000 0.198 591 E C 0.005 176.619 176.600 0.023 0.000 1.027 591 E CA -0.107 56.311 56.400 0.030 0.000 0.900 591 E CB 0.358 30.080 29.700 0.035 0.000 0.993 591 E HN 0.644 nan 8.360 nan 0.000 0.482 592 R N 0.767 121.291 120.500 0.041 0.000 2.265 592 R HA 0.253 4.592 4.340 -0.001 0.000 0.314 592 R C 0.231 176.550 176.300 0.031 0.000 1.053 592 R CA -0.103 56.024 56.100 0.045 0.000 0.931 592 R CB 0.309 30.658 30.300 0.081 0.000 1.024 592 R HN 0.227 nan 8.270 nan 0.000 0.457 593 H N 1.316 120.397 119.070 0.019 0.000 2.800 593 H HA 0.422 4.977 4.556 -0.001 0.000 0.291 593 H C 1.148 176.488 175.328 0.021 0.000 1.076 593 H CA -0.255 55.800 56.048 0.013 0.000 1.452 593 H CB 0.550 30.313 29.762 0.002 0.000 1.461 593 H HN 0.959 nan 8.280 nan 0.000 0.488 594 S N 1.103 116.815 115.700 0.021 0.000 3.749 594 S HA 0.121 4.590 4.470 -0.001 0.000 0.348 594 S C 2.606 177.226 174.600 0.034 0.000 1.045 594 S CA 1.575 59.789 58.200 0.023 0.000 1.051 594 S CB -1.884 61.326 63.200 0.018 0.000 0.898 594 S HN 2.819 nan 8.310 nan 0.000 0.472 595 G N -1.237 107.588 108.800 0.042 0.000 2.175 595 G HA2 -0.213 3.746 3.960 -0.001 0.000 0.265 595 G HA3 -0.213 3.746 3.960 -0.001 0.000 0.265 595 G C -0.193 174.764 174.900 0.095 0.000 0.979 595 G CA 0.872 46.008 45.100 0.059 0.000 0.663 595 G HN 1.216 nan 8.290 nan 0.000 0.533 596 E N -0.599 119.653 120.200 0.087 0.000 2.179 596 E HA 0.569 4.919 4.350 -0.001 0.000 0.275 596 E C -0.178 176.475 176.600 0.089 0.000 0.945 596 E CA -1.059 55.404 56.400 0.105 0.000 0.792 596 E CB 2.030 31.766 29.700 0.060 0.000 1.125 596 E HN 0.221 nan 8.360 nan 0.000 0.397 597 L N 3.914 125.194 121.223 0.094 0.000 2.319 597 L HA 0.253 4.592 4.340 -0.001 0.000 0.280 597 L C -0.587 176.234 176.870 -0.082 0.000 1.099 597 L CA 0.090 54.895 54.840 -0.058 0.000 0.828 597 L CB 0.739 42.563 42.059 -0.392 0.000 1.150 597 L HN 0.539 nan 8.230 nan 0.000 0.442 598 M N 7.090 126.645 119.600 -0.075 0.000 2.180 598 M HA 0.453 4.933 4.480 -0.001 0.000 0.350 598 M C -1.934 174.307 176.300 -0.098 0.000 1.125 598 M CA -0.403 54.851 55.300 -0.077 0.000 1.031 598 M CB 0.938 33.505 32.600 -0.056 0.000 1.623 598 M HN 0.635 nan 8.290 nan 0.000 0.451 599 L N 5.354 126.512 121.223 -0.108 0.000 2.381 599 L HA 0.587 4.926 4.340 -0.001 0.000 0.268 599 L C -1.148 175.669 176.870 -0.089 0.000 0.997 599 L CA -1.047 53.728 54.840 -0.108 0.000 0.818 599 L CB 2.215 44.182 42.059 -0.153 0.000 1.310 599 L HN 0.646 nan 8.230 nan 0.000 0.416 600 L N 4.298 125.477 121.223 -0.072 0.000 2.305 600 L HA 0.742 5.082 4.340 -0.001 0.000 0.284 600 L C -0.525 176.312 176.870 -0.055 0.000 1.013 600 L CA -0.383 54.421 54.840 -0.059 0.000 0.819 600 L CB 1.748 43.779 42.059 -0.047 0.000 1.227 600 L HN 0.406 nan 8.230 nan 0.000 0.417 601 V N 2.421 122.301 119.914 -0.056 0.000 2.914 601 V HA 0.660 4.780 4.120 -0.001 0.000 0.314 601 V C -0.437 175.635 176.094 -0.037 0.000 1.084 601 V CA -1.022 61.248 62.300 -0.051 0.000 0.963 601 V CB 1.739 33.517 31.823 -0.075 0.000 1.025 601 V HN 0.859 nan 8.190 nan 0.000 0.432 602 R N 4.246 124.731 120.500 -0.025 0.000 2.196 602 R HA 0.480 4.819 4.340 -0.001 0.000 0.340 602 R C -2.479 173.809 176.300 -0.020 0.000 1.043 602 R CA -1.875 54.214 56.100 -0.018 0.000 0.883 602 R CB 1.296 31.591 30.300 -0.008 0.000 1.078 602 R HN 0.687 nan 8.270 nan 0.000 0.462 603 P HA -0.026 nan 4.420 nan 0.000 0.269 603 P C -1.149 176.142 177.300 -0.014 0.000 1.209 603 P CA -0.146 62.941 63.100 -0.023 0.000 0.776 603 P CB 0.421 32.108 31.700 -0.022 0.000 0.876 604 N N 0.610 119.302 118.700 -0.013 0.000 2.479 604 N HA 0.197 4.937 4.740 -0.001 0.000 0.257 604 N C 0.965 176.472 175.510 -0.005 0.000 1.232 604 N CA -0.369 52.677 53.050 -0.006 0.000 0.920 604 N CB 0.346 38.831 38.487 -0.004 0.000 1.105 604 N HN 0.331 nan 8.380 nan 0.000 0.444 605 A N 1.824 124.643 122.820 -0.002 0.000 2.167 605 A HA 0.044 4.363 4.320 -0.001 0.000 0.214 605 A C 1.567 179.150 177.584 -0.002 0.000 1.151 605 A CA 0.411 52.447 52.037 -0.002 0.000 0.735 605 A CB -0.339 18.661 19.000 -0.001 0.000 0.802 605 A HN 0.552 nan 8.150 nan 0.000 0.467 606 V N -0.480 119.434 119.914 -0.001 0.000 2.685 606 V HA 0.052 4.172 4.120 -0.001 0.000 0.244 606 V C 0.959 177.053 176.094 -0.001 0.000 1.054 606 V CA 1.079 63.379 62.300 0.000 0.000 1.076 606 V CB -0.124 31.700 31.823 0.002 0.000 0.725 606 V HN 0.654 nan 8.190 nan 0.000 0.467 607 E N 0.200 120.399 120.200 -0.002 0.000 2.187 607 E HA 0.503 4.853 4.350 -0.001 0.000 0.268 607 E C -1.217 175.379 176.600 -0.007 0.000 0.896 607 E CA -0.176 56.222 56.400 -0.003 0.000 0.766 607 E CB 1.729 31.428 29.700 -0.003 0.000 1.142 607 E HN 0.287 nan 8.360 nan 0.000 0.408 608 S N 2.103 117.799 115.700 -0.007 0.000 2.542 608 S HA 0.411 4.880 4.470 -0.001 0.000 0.293 608 S C -0.859 173.736 174.600 -0.009 0.000 1.089 608 S CA -0.772 57.423 58.200 -0.009 0.000 0.961 608 S CB 2.046 65.241 63.200 -0.008 0.000 1.062 608 S HN 0.514 nan 8.310 nan 0.000 0.483 609 T N 2.423 116.970 114.554 -0.012 0.000 2.845 609 T HA 0.594 4.943 4.350 -0.001 0.000 0.288 609 T C 0.292 174.987 174.700 -0.009 0.000 0.980 609 T CA -0.518 61.575 62.100 -0.011 0.000 1.071 609 T CB 0.814 69.673 68.868 -0.015 0.000 0.941 609 T HN 0.576 nan 8.240 nan 0.000 0.487 610 V N 0.000 119.910 119.914 -0.007 0.000 2.409 610 V HA 0.000 4.119 4.120 -0.001 0.000 0.244 610 V CA 0.000 62.297 62.300 -0.006 0.000 1.235 610 V CB 0.000 31.820 31.823 -0.004 0.000 1.184 610 V HN 0.000 nan 8.190 nan 0.000 0.556