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 2vsv_1_A DATA FIRST_RESID -15 DATA SEQUENCE SSGVDLGTEN LYFQSMXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXP RSIRFTAEEG DLGFTLRGNA DATA SEQUENCE PVQVHFLDPY CSASVAGARE GDYIVSIQLV DCKWLTLSEV MKLLKSFGED DATA SEQUENCE EIEMKVVSLL 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 -15 S HA 0.000 nan 4.470 nan 0.000 0.327 -15 S C 0.000 174.596 174.600 -0.007 0.000 1.055 -15 S CA 0.000 58.196 58.200 -0.007 0.000 1.107 -15 S CB 0.000 63.196 63.200 -0.007 0.000 0.593 -14 S N 0.234 115.929 115.700 -0.008 0.000 2.481 -14 S HA 0.487 4.961 4.470 0.006 0.000 0.276 -14 S C 1.523 176.119 174.600 -0.007 0.000 1.247 -14 S CA 0.073 58.268 58.200 -0.007 0.000 1.053 -14 S CB 0.003 63.198 63.200 -0.009 0.000 0.925 -14 S HN 1.410 nan 8.310 nan 0.000 0.491 -13 G N 3.832 112.629 108.800 -0.005 0.000 2.422 -13 G HA2 -0.115 3.849 3.960 0.006 0.000 0.218 -13 G HA3 -0.115 3.849 3.960 0.006 0.000 0.218 -13 G C 1.234 176.131 174.900 -0.004 0.000 1.140 -13 G CA 0.857 45.955 45.100 -0.004 0.000 0.775 -13 G HN 0.665 nan 8.290 nan 0.000 0.545 -12 V N 1.141 121.052 119.914 -0.005 0.000 2.427 -12 V HA -0.117 4.006 4.120 0.006 0.000 0.248 -12 V C 2.538 178.628 176.094 -0.007 0.000 1.051 -12 V CA 1.993 64.291 62.300 -0.005 0.000 1.048 -12 V CB -0.303 31.517 31.823 -0.005 0.000 0.666 -12 V HN 0.241 nan 8.190 nan 0.000 0.456 -11 D N 0.241 120.635 120.400 -0.010 0.000 2.097 -11 D HA -0.124 4.519 4.640 0.006 0.000 0.195 -11 D C 2.169 178.463 176.300 -0.011 0.000 0.989 -11 D CA 1.298 55.289 54.000 -0.015 0.000 0.827 -11 D CB -0.246 40.544 40.800 -0.017 0.000 0.966 -11 D HN 0.312 nan 8.370 nan 0.000 0.456 -10 L N 0.364 121.583 121.223 -0.006 0.000 2.027 -10 L HA -0.037 4.307 4.340 0.006 0.000 0.206 -10 L C 2.583 179.456 176.870 0.004 0.000 1.074 -10 L CA 1.382 56.220 54.840 -0.002 0.000 0.745 -10 L CB -0.790 41.268 42.059 -0.002 0.000 0.898 -10 L HN 0.092 nan 8.230 nan 0.000 0.433 -9 G N -0.205 108.597 108.800 0.004 0.000 2.422 -9 G HA2 -0.261 3.702 3.960 0.006 0.000 0.218 -9 G HA3 -0.261 3.702 3.960 0.006 0.000 0.218 -9 G C 1.669 176.579 174.900 0.017 0.000 1.146 -9 G CA 1.316 46.421 45.100 0.009 0.000 0.769 -9 G HN 0.463 nan 8.290 nan 0.000 0.547 -8 T N -1.469 113.093 114.554 0.014 0.000 2.985 -8 T HA 0.061 4.415 4.350 0.006 0.000 0.266 -8 T C 1.945 176.672 174.700 0.043 0.000 1.076 -8 T CA 1.390 63.504 62.100 0.024 0.000 1.135 -8 T CB 0.032 68.904 68.868 0.007 0.000 0.890 -8 T HN 0.443 nan 8.240 nan 0.000 0.480 -7 E N 1.359 121.575 120.200 0.026 0.000 2.072 -7 E HA -0.176 4.178 4.350 0.006 0.000 0.191 -7 E C 1.982 178.634 176.600 0.087 0.000 0.985 -7 E CA 0.996 57.421 56.400 0.043 0.000 0.801 -7 E CB -0.103 29.604 29.700 0.011 0.000 0.750 -7 E HN 0.370 nan 8.360 nan 0.000 0.452 -6 N N 0.791 119.522 118.700 0.052 0.000 2.104 -6 N HA -0.188 4.555 4.740 0.006 0.000 0.190 -6 N C 1.785 177.329 175.510 0.056 0.000 1.024 -6 N CA 0.775 53.851 53.050 0.044 0.000 0.853 -6 N CB -0.426 38.074 38.487 0.021 0.000 1.008 -6 N HN 0.161 nan 8.380 nan 0.000 0.424 -5 L N 0.021 121.282 121.223 0.064 0.000 2.017 -5 L HA -0.128 4.216 4.340 0.006 0.000 0.208 -5 L C 2.081 179.003 176.870 0.086 0.000 1.073 -5 L CA 1.409 56.284 54.840 0.059 0.000 0.745 -5 L CB -0.991 41.101 42.059 0.054 0.000 0.894 -5 L HN 0.152 nan 8.230 nan 0.000 0.432 -4 Y N -1.158 119.137 120.300 -0.010 0.000 2.053 -4 Y HA -0.403 4.149 4.550 0.004 0.000 0.277 -4 Y C 2.659 178.553 175.900 -0.010 0.000 1.159 -4 Y CA 2.538 60.632 58.100 -0.009 0.000 1.125 -4 Y CB -0.939 37.517 38.460 -0.008 0.000 0.969 -4 Y HN 0.091 nan 8.280 nan 0.000 0.492 -3 F N -0.110 119.899 119.950 0.099 0.000 2.087 -3 F HA -0.297 4.233 4.527 0.006 0.000 0.299 -3 F C 2.479 178.245 175.800 -0.056 0.000 1.100 -3 F CA 1.909 59.913 58.000 0.007 0.000 1.226 -3 F CB -0.899 38.126 39.000 0.041 0.000 0.983 -3 F HN 0.348 nan 8.300 nan 0.000 0.479 -2 Q N -1.392 118.389 119.800 -0.033 0.000 2.378 -2 Q HA -0.032 4.312 4.340 0.006 0.000 0.205 -2 Q C 2.044 178.011 176.000 -0.055 0.000 0.954 -2 Q CA 1.180 56.961 55.803 -0.037 0.000 0.901 -2 Q CB -0.414 28.315 28.738 -0.015 0.000 0.981 -2 Q HN 0.516 nan 8.270 nan 0.000 0.483 -1 S N -0.708 114.936 115.700 -0.093 0.000 2.497 -1 S HA 0.169 4.643 4.470 0.006 0.000 0.218 -1 S C 0.951 175.445 174.600 -0.176 0.000 1.023 -1 S CA -0.024 58.110 58.200 -0.110 0.000 0.913 -1 S CB 0.472 63.619 63.200 -0.087 0.000 0.800 -1 S HN 0.170 nan 8.310 nan 0.000 0.505 515 R N -0.122 120.346 120.500 -0.053 0.000 2.670 515 R HA 0.857 5.201 4.340 0.006 0.000 0.289 515 R C -0.650 175.635 176.300 -0.026 0.000 0.965 515 R CA -0.776 55.299 56.100 -0.041 0.000 0.899 515 R CB 1.967 32.238 30.300 -0.049 0.000 1.173 515 R HN 0.255 nan 8.270 nan 0.000 0.456 516 S N 3.260 118.954 115.700 -0.011 0.000 2.474 516 S HA 0.339 4.813 4.470 0.006 0.000 0.276 516 S C -0.062 174.546 174.600 0.014 0.000 1.227 516 S CA -0.718 57.487 58.200 0.008 0.000 1.050 516 S CB 0.212 63.420 63.200 0.015 0.000 0.939 516 S HN 0.466 nan 8.310 nan 0.000 0.490 517 I N 6.056 126.649 120.570 0.039 0.000 2.382 517 I HA 0.405 4.579 4.170 0.006 0.000 0.285 517 I C 0.328 176.568 176.117 0.206 0.000 1.007 517 I CA -0.335 61.007 61.300 0.070 0.000 1.142 517 I CB 1.172 39.165 38.000 -0.013 0.000 1.289 517 I HN 0.597 nan 8.210 nan 0.000 0.453 518 R N 7.017 127.619 120.500 0.170 0.000 2.295 518 R HA 0.731 5.074 4.340 0.006 0.000 0.324 518 R C -0.922 175.518 176.300 0.234 0.000 0.968 518 R CA -0.428 55.761 56.100 0.148 0.000 0.837 518 R CB 1.720 32.052 30.300 0.053 0.000 1.133 518 R HN 0.588 nan 8.270 nan 0.000 0.450 519 F N -1.381 118.550 119.950 -0.032 0.000 2.779 519 F HA 0.610 5.140 4.527 0.006 0.000 0.316 519 F C -1.076 174.717 175.800 -0.012 0.000 1.164 519 F CA -1.075 56.920 58.000 -0.008 0.000 0.924 519 F CB 1.682 40.691 39.000 0.016 0.000 1.348 519 F HN 0.343 nan 8.300 nan 0.000 0.467 520 T N -0.678 113.911 114.554 0.058 0.000 2.893 520 T HA 0.768 5.121 4.350 0.006 0.000 0.291 520 T C -0.706 174.067 174.700 0.122 0.000 1.028 520 T CA -0.466 61.607 62.100 -0.045 0.000 0.995 520 T CB 1.562 70.436 68.868 0.010 0.000 1.051 520 T HN 1.292 nan 8.240 nan 0.000 0.470 521 A N 2.275 125.125 122.820 0.049 0.000 2.922 521 A HA 0.522 4.846 4.320 0.006 0.000 0.298 521 A C 0.514 178.135 177.584 0.062 0.000 1.588 521 A CA -0.696 51.396 52.037 0.091 0.000 1.288 521 A CB -0.767 18.262 19.000 0.047 0.000 1.130 521 A HN 0.796 nan 8.150 nan 0.000 0.557 522 E N 1.632 121.879 120.200 0.078 0.000 2.493 522 E HA 0.151 4.505 4.350 0.006 0.000 0.255 522 E C 0.138 176.764 176.600 0.044 0.000 0.999 522 E CA 0.436 56.870 56.400 0.057 0.000 0.934 522 E CB -0.440 29.299 29.700 0.065 0.000 0.940 522 E HN 0.804 nan 8.360 nan 0.000 0.473 523 E N 0.588 120.808 120.200 0.032 0.000 2.868 523 E HA -0.329 4.024 4.350 0.006 0.000 0.278 523 E C 1.039 177.652 176.600 0.022 0.000 1.009 523 E CA 0.372 56.786 56.400 0.024 0.000 0.856 523 E CB -1.846 27.867 29.700 0.022 0.000 1.428 523 E HN 1.071 nan 8.360 nan 0.000 0.423 524 G N 0.284 109.099 108.800 0.025 0.000 2.268 524 G HA2 -0.344 3.619 3.960 0.006 0.000 0.240 524 G HA3 -0.344 3.619 3.960 0.006 0.000 0.240 524 G C -0.002 174.907 174.900 0.016 0.000 1.010 524 G CA 0.182 45.294 45.100 0.020 0.000 0.618 524 G HN 0.369 nan 8.290 nan 0.000 0.516 525 D N 0.803 121.216 120.400 0.021 0.000 2.336 525 D HA 0.432 5.076 4.640 0.006 0.000 0.249 525 D C 1.500 177.809 176.300 0.015 0.000 1.213 525 D CA -0.458 53.552 54.000 0.017 0.000 0.870 525 D CB 0.971 41.792 40.800 0.035 0.000 1.076 525 D HN 0.099 nan 8.370 nan 0.000 0.483 526 L N 4.203 125.392 121.223 -0.057 0.000 2.141 526 L HA 0.105 4.449 4.340 0.006 0.000 0.209 526 L C 1.821 178.603 176.870 -0.148 0.000 1.094 526 L CA 1.835 56.578 54.840 -0.161 0.000 0.763 526 L CB -0.264 41.524 42.059 -0.451 0.000 0.908 526 L HN 0.768 nan 8.230 nan 0.000 0.437 527 G N -1.806 106.967 108.800 -0.044 0.000 2.176 527 G HA2 -0.301 3.662 3.960 0.006 0.000 0.253 527 G HA3 -0.301 3.662 3.960 0.006 0.000 0.253 527 G C 0.275 175.316 174.900 0.235 0.000 0.979 527 G CA 0.340 45.523 45.100 0.138 0.000 0.641 527 G HN 0.560 nan 8.290 nan 0.000 0.530 528 F N -0.631 119.393 119.950 0.124 0.000 2.645 528 F HA 0.824 5.355 4.527 0.006 0.000 0.310 528 F C 0.085 176.010 175.800 0.207 0.000 1.102 528 F CA -0.777 57.294 58.000 0.120 0.000 0.952 528 F CB 0.824 39.781 39.000 -0.072 0.000 1.326 528 F HN 0.363 nan 8.300 nan 0.000 0.456 529 T N -0.012 114.825 114.554 0.473 0.000 2.912 529 T HA 0.828 5.182 4.350 0.006 0.000 0.280 529 T C -0.754 174.149 174.700 0.337 0.000 0.989 529 T CA -0.773 61.514 62.100 0.312 0.000 0.995 529 T CB 1.686 70.720 68.868 0.276 0.000 1.077 529 T HN 0.755 nan 8.240 nan 0.000 0.531 530 L N 0.178 121.531 121.223 0.218 0.000 2.333 530 L HA 0.769 5.113 4.340 0.006 0.000 0.263 530 L C -0.070 176.848 176.870 0.079 0.000 1.014 530 L CA -1.181 53.764 54.840 0.175 0.000 0.820 530 L CB 2.389 44.544 42.059 0.160 0.000 1.352 530 L HN 0.760 nan 8.230 nan 0.000 0.421 531 R N 0.391 120.914 120.500 0.039 0.000 2.668 531 R HA 0.662 5.006 4.340 0.006 0.000 0.272 531 R C -0.428 175.870 176.300 -0.003 0.000 1.019 531 R CA 0.301 56.380 56.100 -0.035 0.000 0.894 531 R CB 2.198 32.406 30.300 -0.153 0.000 1.228 531 R HN 0.838 nan 8.270 nan 0.000 0.460 532 G N 1.962 110.758 108.800 -0.006 0.000 2.796 532 G HA2 -0.235 3.728 3.960 0.006 0.000 0.226 532 G HA3 -0.235 3.728 3.960 0.006 0.000 0.226 532 G C -1.426 173.496 174.900 0.036 0.000 1.381 532 G CA -0.455 44.657 45.100 0.020 0.000 0.867 532 G HN 0.643 nan 8.290 nan 0.000 0.552 533 N N 0.100 118.824 118.700 0.039 0.000 2.235 533 N HA 0.644 5.388 4.740 0.006 0.000 0.293 533 N C 0.287 175.809 175.510 0.019 0.000 1.083 533 N CA 0.453 53.526 53.050 0.038 0.000 0.801 533 N CB 1.812 40.322 38.487 0.039 0.000 1.559 533 N HN 2.268 nan 8.380 nan 0.000 0.472 534 A N 0.990 123.815 122.820 0.008 0.000 2.303 534 A HA -0.128 4.196 4.320 0.006 0.000 0.286 534 A C -2.316 175.166 177.584 -0.169 0.000 1.429 534 A CA -0.105 51.889 52.037 -0.072 0.000 0.738 534 A CB -1.611 17.375 19.000 -0.023 0.000 1.149 534 A HN 0.465 nan 8.150 nan 0.000 0.364 535 P HA 0.607 nan 4.420 nan 0.000 0.281 535 P C 0.041 177.392 177.300 0.085 0.000 1.264 535 P CA -0.540 62.544 63.100 -0.027 0.000 0.824 535 P CB 1.145 32.835 31.700 -0.018 0.000 1.092 536 V N 1.053 121.020 119.914 0.088 0.000 2.732 536 V HA 0.231 4.355 4.120 0.006 0.000 0.297 536 V C 0.594 176.738 176.094 0.083 0.000 1.060 536 V CA -0.106 62.247 62.300 0.088 0.000 1.038 536 V CB 0.570 32.443 31.823 0.084 0.000 1.003 536 V HN 0.569 nan 8.190 nan 0.000 0.481 537 Q N 1.738 121.551 119.800 0.021 0.000 2.337 537 Q HA 0.524 4.868 4.340 0.006 0.000 0.266 537 Q C -1.182 174.782 176.000 -0.059 0.000 1.023 537 Q CA -0.683 55.045 55.803 -0.124 0.000 0.829 537 Q CB 2.134 30.745 28.738 -0.212 0.000 1.306 537 Q HN 0.611 nan 8.270 nan 0.000 0.449 538 V N 4.211 124.040 119.914 -0.141 0.000 2.529 538 V HA -0.020 4.104 4.120 0.006 0.000 0.292 538 V C 0.217 176.294 176.094 -0.027 0.000 1.028 538 V CA 0.571 62.802 62.300 -0.115 0.000 1.074 538 V CB 0.527 32.131 31.823 -0.364 0.000 0.958 538 V HN 0.846 nan 8.190 nan 0.000 0.481 539 H N 4.739 123.803 119.070 -0.010 0.000 4.129 539 H HA 0.344 4.904 4.556 0.006 0.000 0.183 539 H C 0.246 175.598 175.328 0.041 0.000 1.373 539 H CA -0.153 55.902 56.048 0.011 0.000 1.568 539 H CB 0.091 29.889 29.762 0.060 0.000 1.594 539 H HN 0.476 nan 8.280 nan 0.000 0.439 540 F N 1.921 121.880 119.950 0.015 0.000 2.572 540 F HA 0.342 4.872 4.527 0.006 0.000 0.370 540 F C -0.981 174.844 175.800 0.041 0.000 1.103 540 F CA -0.225 57.760 58.000 -0.024 0.000 1.286 540 F CB 0.267 39.297 39.000 0.052 0.000 1.105 540 F HN 0.247 nan 8.300 nan 0.000 0.583 541 L N 6.602 127.085 121.223 -1.233 0.000 2.476 541 L HA 0.325 4.669 4.340 0.006 0.000 0.269 541 L C -1.465 174.764 176.870 -1.068 0.000 0.965 541 L CA -0.615 53.692 54.840 -0.887 0.000 0.845 541 L CB 1.223 43.005 42.059 -0.462 0.000 1.259 541 L HN 0.675 nan 8.230 nan 0.000 0.403 542 D N 6.838 126.783 120.400 -0.759 0.000 2.371 542 D HA 0.226 4.869 4.640 0.006 0.000 0.256 542 D C -1.747 174.442 176.300 -0.184 0.000 1.193 542 D CA -1.755 52.090 54.000 -0.259 0.000 0.881 542 D CB 1.721 42.593 40.800 0.120 0.000 1.143 542 D HN 0.432 nan 8.370 nan 0.000 0.473 543 P HA -0.140 nan 4.420 nan 0.000 0.223 543 P C 0.777 177.893 177.300 -0.307 0.000 1.151 543 P CA 0.930 63.841 63.100 -0.316 0.000 0.787 543 P CB 0.025 31.468 31.700 -0.429 0.000 0.788 544 Y N 0.377 120.661 120.300 -0.026 0.000 2.516 544 Y HA -0.011 4.543 4.550 0.006 0.000 0.291 544 Y C 2.086 177.991 175.900 0.008 0.000 1.131 544 Y CA -0.246 57.852 58.100 -0.003 0.000 1.281 544 Y CB -1.344 37.126 38.460 0.016 0.000 1.013 544 Y HN 0.081 nan 8.280 nan 0.000 0.554 545 C N 0.270 119.647 119.300 0.129 0.000 2.656 545 C HA 0.249 4.712 4.460 0.006 0.000 0.391 545 C C 2.241 177.277 174.990 0.078 0.000 1.300 545 C CA -0.233 58.855 59.018 0.116 0.000 2.302 545 C CB 0.805 28.619 27.740 0.124 0.000 2.655 545 C HN 0.570 nan 8.230 nan 0.000 0.656 546 S N 2.223 117.994 115.700 0.119 0.000 2.399 546 S HA -0.110 4.364 4.470 0.006 0.000 0.231 546 S C 1.925 176.565 174.600 0.067 0.000 1.022 546 S CA 1.289 59.563 58.200 0.123 0.000 0.983 546 S CB -0.916 62.399 63.200 0.192 0.000 0.803 546 S HN 1.468 nan 8.310 nan 0.000 0.480 547 A N 1.531 124.334 122.820 -0.027 0.000 1.902 547 A HA -0.045 4.279 4.320 0.006 0.000 0.217 547 A C 2.466 179.878 177.584 -0.288 0.000 1.181 547 A CA 1.936 53.730 52.037 -0.405 0.000 0.623 547 A CB -1.377 17.216 19.000 -0.680 0.000 0.818 547 A HN 0.574 nan 8.150 nan 0.000 0.443 548 S N -0.743 114.844 115.700 -0.189 0.000 2.355 548 S HA -0.115 4.359 4.470 0.006 0.000 0.222 548 S C 1.899 176.418 174.600 -0.136 0.000 1.031 548 S CA 1.466 59.553 58.200 -0.189 0.000 0.993 548 S CB -0.485 62.610 63.200 -0.176 0.000 0.859 548 S HN 0.298 nan 8.310 nan 0.000 0.453 549 V N 2.070 121.936 119.914 -0.080 0.000 2.453 549 V HA -0.174 3.950 4.120 0.006 0.000 0.252 549 V C 2.582 178.648 176.094 -0.046 0.000 1.068 549 V CA 1.788 64.059 62.300 -0.048 0.000 1.070 549 V CB -1.122 30.699 31.823 -0.002 0.000 0.664 549 V HN 0.605 nan 8.190 nan 0.000 0.461 550 A N -1.047 121.743 122.820 -0.051 0.000 2.208 550 A HA 0.386 4.709 4.320 0.006 0.000 0.209 550 A C 1.930 179.467 177.584 -0.079 0.000 1.161 550 A CA 1.170 53.183 52.037 -0.040 0.000 0.782 550 A CB -0.209 18.793 19.000 0.003 0.000 0.816 550 A HN 1.182 nan 8.150 nan 0.000 0.477 551 G N -2.318 106.409 108.800 -0.121 0.000 2.168 551 G HA2 0.179 4.143 3.960 0.006 0.000 0.197 551 G HA3 0.179 4.143 3.960 0.006 0.000 0.197 551 G C 0.393 175.185 174.900 -0.180 0.000 0.997 551 G CA 0.065 45.087 45.100 -0.130 0.000 0.658 551 G HN 1.486 nan 8.290 nan 0.000 0.513 552 A N 0.362 123.031 122.820 -0.253 0.000 2.531 552 A HA 0.645 4.969 4.320 0.006 0.000 0.236 552 A C 0.725 178.124 177.584 -0.308 0.000 1.062 552 A CA 0.574 52.406 52.037 -0.340 0.000 0.760 552 A CB 0.325 18.998 19.000 -0.544 0.000 0.995 552 A HN 0.428 nan 8.150 nan 0.000 0.501 553 R N 1.072 121.395 120.500 -0.296 0.000 2.837 553 R HA 0.370 4.714 4.340 0.006 0.000 0.271 553 R C -0.908 175.222 176.300 -0.283 0.000 0.993 553 R CA -0.912 55.030 56.100 -0.262 0.000 0.931 553 R CB 0.944 31.127 30.300 -0.196 0.000 1.206 553 R HN 0.828 nan 8.270 nan 0.000 0.474 554 E N 0.087 120.129 120.200 -0.263 0.000 2.502 554 E HA 0.238 4.592 4.350 0.006 0.000 0.261 554 E C 1.102 177.563 176.600 -0.232 0.000 0.974 554 E CA 1.619 57.867 56.400 -0.252 0.000 0.936 554 E CB 0.090 29.643 29.700 -0.245 0.000 0.926 554 E HN 0.818 nan 8.360 nan 0.000 0.459 555 G N 2.508 111.162 108.800 -0.244 0.000 2.225 555 G HA2 -0.280 3.683 3.960 0.006 0.000 0.254 555 G HA3 -0.280 3.683 3.960 0.006 0.000 0.254 555 G C -0.167 174.438 174.900 -0.492 0.000 0.988 555 G CA 0.037 44.952 45.100 -0.308 0.000 0.625 555 G HN 0.574 nan 8.290 nan 0.000 0.527 556 D N 0.266 120.441 120.400 -0.375 0.000 2.472 556 D HA 0.401 5.044 4.640 0.006 0.000 0.237 556 D C 0.277 176.327 176.300 -0.416 0.000 1.141 556 D CA 0.474 54.273 54.000 -0.334 0.000 0.875 556 D CB 0.196 40.847 40.800 -0.248 0.000 1.192 556 D HN 0.329 nan 8.370 nan 0.000 0.450 557 Y N 0.792 121.037 120.300 -0.093 0.000 2.320 557 Y HA 0.364 4.920 4.550 0.009 0.000 0.334 557 Y C 0.587 176.441 175.900 -0.078 0.000 1.055 557 Y CA -0.776 57.277 58.100 -0.078 0.000 1.143 557 Y CB 0.743 39.155 38.460 -0.080 0.000 1.193 557 Y HN 0.127 nan 8.280 nan 0.000 0.477 558 I N 4.333 124.950 120.570 0.078 0.000 2.337 558 I HA 0.075 4.248 4.170 0.006 0.000 0.291 558 I C 0.834 176.982 176.117 0.051 0.000 1.046 558 I CA -0.194 61.132 61.300 0.044 0.000 1.324 558 I CB 0.740 38.773 38.000 0.055 0.000 1.409 558 I HN 0.646 nan 8.210 nan 0.000 0.494 559 V N 1.826 121.760 119.914 0.034 0.000 3.523 559 V HA 0.298 4.421 4.120 0.006 0.000 0.255 559 V C 0.576 176.692 176.094 0.038 0.000 1.226 559 V CA 0.356 62.665 62.300 0.015 0.000 1.092 559 V CB -0.248 31.569 31.823 -0.010 0.000 0.817 559 V HN 0.736 nan 8.190 nan 0.000 0.458 560 S N -0.544 115.186 115.700 0.051 0.000 2.547 560 S HA 0.768 5.241 4.470 0.006 0.000 0.270 560 S C -1.305 173.343 174.600 0.079 0.000 1.150 560 S CA -0.681 57.560 58.200 0.069 0.000 0.850 560 S CB 2.025 65.261 63.200 0.061 0.000 1.118 560 S HN 0.204 nan 8.310 nan 0.000 0.461 561 I N 2.565 123.195 120.570 0.100 0.000 2.439 561 I HA 0.357 4.531 4.170 0.006 0.000 0.283 561 I C 0.515 176.712 176.117 0.134 0.000 1.023 561 I CA -0.436 60.930 61.300 0.110 0.000 1.100 561 I CB 1.408 39.502 38.000 0.158 0.000 1.238 561 I HN 0.926 nan 8.210 nan 0.000 0.445 562 Q N 3.616 123.478 119.800 0.104 0.000 2.059 562 Q HA -0.273 4.071 4.340 0.006 0.000 0.424 562 Q C 0.316 176.368 176.000 0.087 0.000 0.752 562 Q CA 1.689 57.555 55.803 0.105 0.000 0.867 562 Q CB -0.633 28.200 28.738 0.158 0.000 3.364 562 Q HN 0.635 nan 8.270 nan 0.000 0.848 563 L N 0.935 122.208 121.223 0.085 0.000 2.791 563 L HA 0.266 4.610 4.340 0.006 0.000 0.239 563 L C -0.343 176.571 176.870 0.073 0.000 1.203 563 L CA -0.392 54.489 54.840 0.068 0.000 1.002 563 L CB 0.709 42.800 42.059 0.054 0.000 1.295 563 L HN 0.094 nan 8.230 nan 0.000 0.504 564 V N 0.018 119.987 119.914 0.091 0.000 2.383 564 V HA 0.147 4.270 4.120 0.006 0.000 0.275 564 V C 0.044 176.198 176.094 0.101 0.000 1.036 564 V CA -0.599 61.758 62.300 0.094 0.000 0.889 564 V CB 1.727 33.614 31.823 0.107 0.000 0.985 564 V HN 0.093 nan 8.190 nan 0.000 0.459 565 D N 3.197 123.660 120.400 0.105 0.000 2.390 565 D HA 0.131 4.775 4.640 0.006 0.000 0.249 565 D C 0.458 176.842 176.300 0.139 0.000 1.144 565 D CA -0.050 54.026 54.000 0.127 0.000 0.880 565 D CB 1.305 42.202 40.800 0.162 0.000 1.182 565 D HN 0.593 nan 8.370 nan 0.000 0.451 566 C N 3.897 123.266 119.300 0.115 0.000 3.183 566 C HA 0.188 4.651 4.460 0.006 0.000 0.285 566 C C 2.098 177.124 174.990 0.061 0.000 1.313 566 C CA -0.458 58.621 59.018 0.103 0.000 1.711 566 C CB -0.389 27.405 27.740 0.089 0.000 2.135 566 C HN 0.673 nan 8.230 nan 0.000 0.651 567 K N 0.544 120.954 120.400 0.017 0.000 2.147 567 K HA -0.155 4.169 4.320 0.006 0.000 0.205 567 K C 0.771 177.122 176.600 -0.414 0.000 1.049 567 K CA 1.591 57.731 56.287 -0.246 0.000 0.936 567 K CB -0.048 32.221 32.500 -0.385 0.000 0.722 567 K HN 0.624 nan 8.250 nan 0.000 0.446 568 W N 0.924 122.238 121.300 0.024 0.000 3.123 568 W HA 0.273 4.932 4.660 -0.000 0.000 0.383 568 W C -0.173 176.363 176.519 0.029 0.000 1.102 568 W CA -0.582 56.776 57.345 0.022 0.000 1.865 568 W CB 0.051 29.520 29.460 0.016 0.000 1.111 568 W HN -0.164 nan 8.180 nan 0.000 0.621 569 L N 1.361 122.690 121.223 0.178 0.000 2.399 569 L HA 0.396 4.740 4.340 0.006 0.000 0.266 569 L C 1.340 178.268 176.870 0.097 0.000 1.114 569 L CA -0.533 54.388 54.840 0.135 0.000 0.804 569 L CB 0.708 42.838 42.059 0.118 0.000 1.146 569 L HN -0.094 nan 8.230 nan 0.000 0.451 570 T N -1.249 113.357 114.554 0.088 0.000 2.788 570 T HA 0.125 4.478 4.350 0.006 0.000 0.287 570 T C 0.990 175.731 174.700 0.067 0.000 1.007 570 T CA -0.688 61.454 62.100 0.070 0.000 1.005 570 T CB 1.052 69.956 68.868 0.061 0.000 1.012 570 T HN 0.473 nan 8.240 nan 0.000 0.530 571 L N 1.395 122.652 121.223 0.058 0.000 2.013 571 L HA -0.078 4.266 4.340 0.006 0.000 0.212 571 L C 2.827 179.732 176.870 0.060 0.000 1.073 571 L CA 2.557 57.432 54.840 0.059 0.000 0.753 571 L CB -1.398 40.687 42.059 0.044 0.000 0.890 571 L HN 0.944 nan 8.230 nan 0.000 0.432 572 S N -0.963 114.767 115.700 0.050 0.000 2.359 572 S HA -0.237 4.237 4.470 0.006 0.000 0.224 572 S C 1.879 176.513 174.600 0.055 0.000 1.035 572 S CA 1.630 59.858 58.200 0.047 0.000 1.018 572 S CB -0.378 62.845 63.200 0.038 0.000 0.876 572 S HN 0.666 nan 8.310 nan 0.000 0.448 573 E N -0.003 120.234 120.200 0.061 0.000 2.085 573 E HA -0.108 4.245 4.350 0.006 0.000 0.194 573 E C 2.172 178.823 176.600 0.085 0.000 0.994 573 E CA 1.513 57.955 56.400 0.069 0.000 0.801 573 E CB -0.245 29.500 29.700 0.074 0.000 0.743 573 E HN 0.398 nan 8.360 nan 0.000 0.453 574 V N 1.192 121.162 119.914 0.093 0.000 2.358 574 V HA -0.273 3.851 4.120 0.006 0.000 0.246 574 V C 2.288 178.453 176.094 0.117 0.000 1.047 574 V CA 1.608 63.977 62.300 0.114 0.000 1.035 574 V CB -0.397 31.497 31.823 0.118 0.000 0.658 574 V HN 0.302 nan 8.190 nan 0.000 0.452 575 M N -0.526 119.131 119.600 0.095 0.000 2.082 575 M HA -0.268 4.216 4.480 0.006 0.000 0.258 575 M C 2.307 178.655 176.300 0.080 0.000 1.069 575 M CA 2.076 57.424 55.300 0.080 0.000 1.102 575 M CB -0.521 32.112 32.600 0.056 0.000 1.336 575 M HN 0.222 nan 8.290 nan 0.000 0.404 576 K N 0.326 120.769 120.400 0.072 0.000 2.057 576 K HA -0.115 4.208 4.320 0.006 0.000 0.207 576 K C 1.874 178.525 176.600 0.084 0.000 1.049 576 K CA 1.213 57.538 56.287 0.064 0.000 0.931 576 K CB -0.334 32.195 32.500 0.049 0.000 0.714 576 K HN 0.286 nan 8.250 nan 0.000 0.440 577 L N 0.814 122.104 121.223 0.111 0.000 1.990 577 L HA -0.254 4.090 4.340 0.006 0.000 0.213 577 L C 2.324 179.360 176.870 0.277 0.000 1.072 577 L CA 1.369 56.307 54.840 0.164 0.000 0.755 577 L CB -0.466 41.706 42.059 0.188 0.000 0.889 577 L HN 0.182 nan 8.230 nan 0.000 0.432 578 L N -0.557 120.813 121.223 0.244 0.000 2.093 578 L HA -0.214 4.130 4.340 0.006 0.000 0.208 578 L C 2.604 179.623 176.870 0.247 0.000 1.085 578 L CA 1.158 56.157 54.840 0.266 0.000 0.755 578 L CB -0.466 41.688 42.059 0.159 0.000 0.904 578 L HN 0.201 nan 8.230 nan 0.000 0.435 579 K N 0.291 120.778 120.400 0.146 0.000 2.103 579 K HA -0.207 4.117 4.320 0.006 0.000 0.207 579 K C 2.333 178.990 176.600 0.095 0.000 1.048 579 K CA 1.531 57.875 56.287 0.094 0.000 0.930 579 K CB -0.100 32.432 32.500 0.053 0.000 0.716 579 K HN 0.331 nan 8.250 nan 0.000 0.444 580 S N -0.406 115.344 115.700 0.083 0.000 2.465 580 S HA -0.146 4.328 4.470 0.006 0.000 0.241 580 S C 1.621 176.156 174.600 -0.108 0.000 1.000 580 S CA 0.881 59.059 58.200 -0.036 0.000 0.964 580 S CB -0.535 62.594 63.200 -0.117 0.000 0.763 580 S HN 0.335 nan 8.310 nan 0.000 0.512 581 F N 2.236 122.171 119.950 -0.025 0.000 2.512 581 F HA 0.296 4.827 4.527 0.006 0.000 0.296 581 F C 2.224 177.999 175.800 -0.042 0.000 1.110 581 F CA 0.382 58.355 58.000 -0.044 0.000 1.446 581 F CB -0.674 38.279 39.000 -0.079 0.000 1.092 581 F HN 0.499 nan 8.300 nan 0.000 0.554 582 G N 0.800 109.674 108.800 0.123 0.000 2.622 582 G HA2 -0.379 3.585 3.960 0.006 0.000 0.307 582 G HA3 -0.379 3.585 3.960 0.006 0.000 0.307 582 G C 0.852 175.792 174.900 0.066 0.000 1.226 582 G CA 0.620 45.760 45.100 0.067 0.000 0.997 582 G HN 0.383 nan 8.290 nan 0.000 0.551 583 E N 1.416 121.643 120.200 0.045 0.000 2.463 583 E HA 0.154 4.508 4.350 0.006 0.000 0.193 583 E C -0.067 176.552 176.600 0.031 0.000 1.041 583 E CA -0.106 56.313 56.400 0.032 0.000 0.879 583 E CB 0.144 29.858 29.700 0.024 0.000 0.997 583 E HN 0.425 nan 8.360 nan 0.000 0.478 584 D N 1.571 122.009 120.400 0.063 0.000 2.377 584 D HA 0.072 4.715 4.640 0.006 0.000 0.245 584 D C 0.471 176.793 176.300 0.038 0.000 1.196 584 D CA 0.168 54.210 54.000 0.070 0.000 0.962 584 D CB 0.467 41.329 40.800 0.103 0.000 1.127 584 D HN 0.158 nan 8.370 nan 0.000 0.471 585 E N 0.756 120.965 120.200 0.015 0.000 2.417 585 E HA 0.251 4.605 4.350 0.006 0.000 0.261 585 E C 0.049 176.539 176.600 -0.185 0.000 1.000 585 E CA 0.237 56.589 56.400 -0.080 0.000 0.919 585 E CB -0.390 29.293 29.700 -0.028 0.000 0.955 585 E HN 0.351 nan 8.360 nan 0.000 0.455 586 I N 1.993 122.237 120.570 -0.544 0.000 2.412 586 I HA 0.382 4.556 4.170 0.006 0.000 0.296 586 I C 0.252 176.019 176.117 -0.583 0.000 0.987 586 I CA -0.779 59.945 61.300 -0.961 0.000 1.180 586 I CB 1.999 39.093 38.000 -1.510 0.000 1.340 586 I HN 0.564 nan 8.210 nan 0.000 0.455 587 E N 8.237 128.220 120.200 -0.363 0.000 2.191 587 E HA 0.513 4.867 4.350 0.006 0.000 0.263 587 E C -1.475 175.099 176.600 -0.043 0.000 0.881 587 E CA -0.665 55.675 56.400 -0.100 0.000 0.757 587 E CB 1.878 31.563 29.700 -0.025 0.000 1.147 587 E HN 0.665 nan 8.360 nan 0.000 0.414 588 M N 2.001 121.655 119.600 0.090 0.000 2.591 588 M HA 0.595 5.079 4.480 0.006 0.000 0.306 588 M C -1.127 175.210 176.300 0.062 0.000 1.190 588 M CA -0.934 54.423 55.300 0.095 0.000 0.889 588 M CB 2.572 35.270 32.600 0.163 0.000 1.728 588 M HN 0.007 nan 8.290 nan 0.000 0.458 589 K N 1.975 122.398 120.400 0.039 0.000 2.206 589 K HA 0.702 5.026 4.320 0.006 0.000 0.264 589 K C -0.883 175.715 176.600 -0.004 0.000 0.967 589 K CA -0.880 55.414 56.287 0.011 0.000 0.844 589 K CB 2.426 34.932 32.500 0.009 0.000 1.099 589 K HN 0.663 nan 8.250 nan 0.000 0.441 590 V N -0.414 119.481 119.914 -0.031 0.000 2.864 590 V HA 0.755 4.878 4.120 0.006 0.000 0.314 590 V C -0.404 175.672 176.094 -0.031 0.000 1.073 590 V CA -0.964 61.312 62.300 -0.041 0.000 0.956 590 V CB 1.639 33.401 31.823 -0.102 0.000 1.023 590 V HN 0.507 nan 8.190 nan 0.000 0.435 591 V N 0.155 120.075 119.914 0.010 0.000 2.656 591 V HA 0.635 4.759 4.120 0.006 0.000 0.307 591 V C 0.551 176.691 176.094 0.077 0.000 1.051 591 V CA 0.184 62.494 62.300 0.017 0.000 0.893 591 V CB 1.275 33.100 31.823 0.003 0.000 0.999 591 V HN 0.886 nan 8.190 nan 0.000 0.426 592 S N 3.546 119.263 115.700 0.027 0.000 2.470 592 S HA 0.379 4.853 4.470 0.006 0.000 0.225 592 S C 0.364 175.034 174.600 0.117 0.000 1.006 592 S CA 0.494 58.712 58.200 0.030 0.000 0.934 592 S CB -0.353 62.831 63.200 -0.027 0.000 0.778 592 S HN 0.637 nan 8.310 nan 0.000 0.517 593 L N 1.729 123.006 121.223 0.090 0.000 2.381 593 L HA 0.522 4.866 4.340 0.006 0.000 0.274 593 L C -0.741 176.106 176.870 -0.039 0.000 0.988 593 L CA -0.671 54.207 54.840 0.063 0.000 0.824 593 L CB 1.816 43.881 42.059 0.010 0.000 1.263 593 L HN 0.098 nan 8.230 nan 0.000 0.410 594 L N 0.000 121.116 121.223 -0.178 0.000 2.949 594 L HA 0.000 4.344 4.340 0.006 0.000 0.249 594 L CA 0.000 54.626 54.840 -0.357 0.000 0.813 594 L CB 0.000 41.566 42.059 -0.822 0.000 0.961 594 L HN 0.000 nan 8.230 nan 0.000 0.502