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 2w5j_1_D DATA FIRST_RESID 2 DATA SEQUENCE NPLIAAASVI AAGLAVGLAS IGPGVGQGTA AGQAVEGIAR QPEAEGKIRG DATA SEQUENCE TLLLSLAFME ALTIYGLVVA LALLFANP 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 2 N HA 0.000 nan 4.740 nan 0.000 0.000 2 N C 0.000 175.505 175.510 -0.007 0.000 0.000 2 N CA 0.000 53.046 53.050 -0.006 0.000 0.000 2 N CB 0.000 38.484 38.487 -0.005 0.000 0.000 3 P HA 0.132 nan 4.420 nan 0.000 0.223 3 P C 2.004 179.299 177.300 -0.009 0.000 1.151 3 P CA 2.285 65.380 63.100 -0.008 0.000 0.787 3 P CB -0.646 31.051 31.700 -0.005 0.000 0.788 4 L N -0.681 120.538 121.223 -0.007 0.000 1.994 4 L HA -0.159 4.181 4.340 -0.001 0.000 0.208 4 L C 2.675 179.539 176.870 -0.010 0.000 1.071 4 L CA 2.316 57.151 54.840 -0.008 0.000 0.745 4 L CB -2.210 39.846 42.059 -0.006 0.000 0.892 4 L HN -0.096 nan 8.230 nan 0.000 0.431 5 I N -0.084 120.480 120.570 -0.010 0.000 2.405 5 I HA 0.165 4.334 4.170 -0.001 0.000 0.236 5 I C 2.980 179.088 176.117 -0.014 0.000 1.071 5 I CA 1.321 62.614 61.300 -0.011 0.000 1.398 5 I CB -1.029 36.966 38.000 -0.009 0.000 1.162 5 I HN 0.232 nan 8.210 nan 0.000 0.432 6 A N 0.737 123.548 122.820 -0.014 0.000 2.032 6 A HA -0.171 4.149 4.320 -0.001 0.000 0.221 6 A C 2.380 179.950 177.584 -0.023 0.000 1.165 6 A CA 2.137 54.164 52.037 -0.017 0.000 0.645 6 A CB -1.115 17.877 19.000 -0.014 0.000 0.807 6 A HN 0.446 nan 8.150 nan 0.000 0.453 7 A N -0.106 122.701 122.820 -0.023 0.000 1.822 7 A HA 0.222 4.541 4.320 -0.001 0.000 0.214 7 A C 2.562 180.126 177.584 -0.034 0.000 1.245 7 A CA 2.135 54.154 52.037 -0.031 0.000 0.608 7 A CB -1.514 17.471 19.000 -0.024 0.000 0.896 7 A HN 1.285 nan 8.150 nan 0.000 0.457 8 A N -0.582 122.222 122.820 -0.027 0.000 1.954 8 A HA -0.273 4.047 4.320 -0.001 0.000 0.222 8 A C 2.492 180.059 177.584 -0.027 0.000 1.199 8 A CA 3.005 55.027 52.037 -0.026 0.000 0.657 8 A CB -1.343 17.646 19.000 -0.018 0.000 0.823 8 A HN 0.847 nan 8.150 nan 0.000 0.463 9 S N -0.418 115.267 115.700 -0.025 0.000 2.365 9 S HA -0.219 4.251 4.470 -0.001 0.000 0.221 9 S C 2.092 176.674 174.600 -0.031 0.000 1.037 9 S CA 3.122 61.308 58.200 -0.024 0.000 1.060 9 S CB -1.166 62.022 63.200 -0.020 0.000 0.974 9 S HN 1.283 nan 8.310 nan 0.000 0.427 10 V N 0.769 120.660 119.914 -0.039 0.000 2.380 10 V HA -0.139 3.980 4.120 -0.001 0.000 0.251 10 V C 2.286 178.342 176.094 -0.063 0.000 1.063 10 V CA 1.815 64.083 62.300 -0.052 0.000 1.055 10 V CB -1.070 30.712 31.823 -0.068 0.000 0.657 10 V HN 0.511 nan 8.190 nan 0.000 0.455 11 I N 1.242 121.774 120.570 -0.063 0.000 2.072 11 I HA -0.149 4.020 4.170 -0.001 0.000 0.235 11 I C 2.998 179.089 176.117 -0.043 0.000 1.058 11 I CA 2.063 63.325 61.300 -0.064 0.000 1.320 11 I CB -1.665 36.302 38.000 -0.056 0.000 1.047 11 I HN 0.421 nan 8.210 nan 0.000 0.397 12 A N 1.132 123.933 122.820 -0.031 0.000 1.863 12 A HA -0.311 4.008 4.320 -0.001 0.000 0.218 12 A C 2.532 180.105 177.584 -0.020 0.000 1.233 12 A CA 3.200 55.224 52.037 -0.021 0.000 0.655 12 A CB -1.376 17.614 19.000 -0.017 0.000 0.839 12 A HN 0.505 nan 8.150 nan 0.000 0.454 13 A N -0.946 121.862 122.820 -0.020 0.000 1.958 13 A HA 0.008 4.328 4.320 -0.001 0.000 0.221 13 A C 2.460 180.034 177.584 -0.017 0.000 1.178 13 A CA 2.406 54.434 52.037 -0.016 0.000 0.642 13 A CB -1.618 17.373 19.000 -0.016 0.000 0.816 13 A HN 1.021 nan 8.150 nan 0.000 0.453 14 G N -0.342 108.440 108.800 -0.029 0.000 2.545 14 G HA2 -0.060 3.899 3.960 -0.001 0.000 0.217 14 G HA3 -0.060 3.899 3.960 -0.001 0.000 0.217 14 G C 1.661 176.551 174.900 -0.017 0.000 1.218 14 G CA 2.525 47.605 45.100 -0.033 0.000 0.787 14 G HN 1.247 nan 8.290 nan 0.000 0.571 15 L N 0.278 121.491 121.223 -0.017 0.000 2.275 15 L HA 0.611 4.950 4.340 -0.001 0.000 0.215 15 L C 2.808 179.678 176.870 -0.001 0.000 1.119 15 L CA 2.143 56.979 54.840 -0.007 0.000 0.790 15 L CB -1.557 40.497 42.059 -0.008 0.000 0.919 15 L HN 0.599 nan 8.230 nan 0.000 0.443 16 A N -0.873 121.945 122.820 -0.003 0.000 2.223 16 A HA 0.408 4.727 4.320 -0.001 0.000 0.222 16 A C 1.016 178.604 177.584 0.007 0.000 1.317 16 A CA 0.895 52.932 52.037 0.001 0.000 0.985 16 A CB -0.687 18.313 19.000 -0.001 0.000 0.858 16 A HN 0.761 nan 8.150 nan 0.000 0.496 17 V N -0.476 119.443 119.914 0.009 0.000 2.727 17 V HA 0.294 4.414 4.120 -0.001 0.000 0.336 17 V C 1.175 177.279 176.094 0.017 0.000 1.228 17 V CA 0.443 62.753 62.300 0.017 0.000 1.270 17 V CB 0.571 32.408 31.823 0.024 0.000 1.486 17 V HN 0.493 nan 8.190 nan 0.000 0.638 18 G N -0.293 108.514 108.800 0.011 0.000 3.651 18 G HA2 0.242 4.201 3.960 -0.001 0.000 0.279 18 G HA3 0.242 4.201 3.960 -0.001 0.000 0.279 18 G C 0.851 175.755 174.900 0.006 0.000 1.024 18 G CA 0.015 45.121 45.100 0.009 0.000 0.813 18 G HN 0.477 nan 8.290 nan 0.000 0.518 19 L N 0.045 121.273 121.223 0.007 0.000 2.375 19 L HA 0.153 4.493 4.340 -0.001 0.000 0.215 19 L C 2.952 179.824 176.870 0.002 0.000 1.108 19 L CA 0.775 55.618 54.840 0.005 0.000 0.830 19 L CB -0.217 41.846 42.059 0.008 0.000 0.959 19 L HN 0.232 nan 8.230 nan 0.000 0.457 20 A N 0.294 123.117 122.820 0.005 0.000 2.076 20 A HA -0.226 4.094 4.320 -0.001 0.000 0.220 20 A C 2.577 180.152 177.584 -0.014 0.000 1.160 20 A CA 1.972 54.007 52.037 -0.003 0.000 0.653 20 A CB -0.441 18.564 19.000 0.008 0.000 0.801 20 A HN 0.424 nan 8.150 nan 0.000 0.455 21 S N -0.344 115.352 115.700 -0.007 0.000 2.357 21 S HA -0.062 4.407 4.470 -0.001 0.000 0.221 21 S C 2.074 176.665 174.600 -0.014 0.000 1.031 21 S CA 1.740 59.934 58.200 -0.011 0.000 0.982 21 S CB -0.962 62.235 63.200 -0.005 0.000 0.853 21 S HN 1.044 nan 8.310 nan 0.000 0.458 22 I N 2.036 122.600 120.570 -0.010 0.000 2.053 22 I HA 0.040 4.209 4.170 -0.001 0.000 0.227 22 I C 2.870 178.978 176.117 -0.014 0.000 1.017 22 I CA 2.526 63.821 61.300 -0.009 0.000 1.315 22 I CB -2.306 35.690 38.000 -0.005 0.000 1.036 22 I HN 0.530 nan 8.210 nan 0.000 0.386 23 G N 0.906 109.698 108.800 -0.014 0.000 2.672 23 G HA2 -0.277 3.683 3.960 -0.001 0.000 0.218 23 G HA3 -0.277 3.683 3.960 -0.001 0.000 0.218 23 G C 0.247 175.132 174.900 -0.024 0.000 1.238 23 G CA 1.661 46.751 45.100 -0.017 0.000 0.791 23 G HN 0.569 nan 8.290 nan 0.000 0.606 24 P HA -0.102 nan 4.420 nan 0.000 0.213 24 P C 2.201 179.479 177.300 -0.037 0.000 1.170 24 P CA 2.018 65.092 63.100 -0.044 0.000 0.902 24 P CB -0.716 30.951 31.700 -0.055 0.000 0.789 25 G N -0.231 108.551 108.800 -0.030 0.000 2.679 25 G HA2 -0.360 3.599 3.960 -0.001 0.000 0.222 25 G HA3 -0.360 3.599 3.960 -0.001 0.000 0.222 25 G C 1.710 176.595 174.900 -0.024 0.000 1.164 25 G CA 1.618 46.703 45.100 -0.025 0.000 0.769 25 G HN 0.205 nan 8.290 nan 0.000 0.610 26 V N 1.476 121.377 119.914 -0.021 0.000 2.237 26 V HA -0.060 4.059 4.120 -0.001 0.000 0.245 26 V C 3.058 179.137 176.094 -0.025 0.000 1.046 26 V CA 2.348 64.636 62.300 -0.020 0.000 1.007 26 V CB -1.244 30.570 31.823 -0.016 0.000 0.638 26 V HN 0.554 nan 8.190 nan 0.000 0.445 27 G N -1.211 107.571 108.800 -0.029 0.000 2.942 27 G HA2 -0.354 3.605 3.960 -0.001 0.000 0.199 27 G HA3 -0.354 3.605 3.960 -0.001 0.000 0.199 27 G C 1.644 176.517 174.900 -0.046 0.000 1.440 27 G CA 2.462 47.540 45.100 -0.036 0.000 0.815 27 G HN 0.612 nan 8.290 nan 0.000 0.675 28 Q N -0.563 119.201 119.800 -0.061 0.000 2.167 28 Q HA -0.286 4.054 4.340 -0.001 0.000 0.218 28 Q C 3.032 179.000 176.000 -0.053 0.000 1.033 28 Q CA 3.610 59.371 55.803 -0.071 0.000 0.918 28 Q CB -1.864 26.828 28.738 -0.076 0.000 1.019 28 Q HN 1.235 nan 8.270 nan 0.000 0.417 29 G N -0.168 108.607 108.800 -0.041 0.000 2.485 29 G HA2 -0.223 3.736 3.960 -0.001 0.000 0.221 29 G HA3 -0.223 3.736 3.960 -0.001 0.000 0.221 29 G C 1.880 176.762 174.900 -0.029 0.000 1.115 29 G CA 2.795 47.876 45.100 -0.032 0.000 0.751 29 G HN 1.116 nan 8.290 nan 0.000 0.567 30 T N -1.193 113.342 114.554 -0.031 0.000 2.809 30 T HA 0.286 4.635 4.350 -0.001 0.000 0.260 30 T C 2.621 177.303 174.700 -0.031 0.000 1.039 30 T CA 1.659 63.743 62.100 -0.027 0.000 1.141 30 T CB -0.481 68.372 68.868 -0.025 0.000 0.869 30 T HN 0.358 nan 8.240 nan 0.000 0.437 31 A N 2.535 125.331 122.820 -0.041 0.000 1.859 31 A HA 0.130 4.450 4.320 -0.001 0.000 0.217 31 A C 2.907 180.467 177.584 -0.041 0.000 1.198 31 A CA 2.844 54.853 52.037 -0.047 0.000 0.629 31 A CB -1.709 17.250 19.000 -0.068 0.000 0.830 31 A HN 0.923 nan 8.150 nan 0.000 0.446 32 A N -0.736 122.059 122.820 -0.042 0.000 1.859 32 A HA -0.037 4.283 4.320 -0.001 0.000 0.218 32 A C 2.591 180.159 177.584 -0.026 0.000 1.209 32 A CA 2.685 54.701 52.037 -0.034 0.000 0.639 32 A CB -1.745 17.236 19.000 -0.032 0.000 0.835 32 A HN 1.059 nan 8.150 nan 0.000 0.450 33 G N -1.891 106.895 108.800 -0.024 0.000 2.529 33 G HA2 -0.182 3.778 3.960 -0.001 0.000 0.219 33 G HA3 -0.182 3.778 3.960 -0.001 0.000 0.219 33 G C 1.725 176.614 174.900 -0.018 0.000 1.177 33 G CA 2.520 47.608 45.100 -0.019 0.000 0.773 33 G HN 1.007 nan 8.290 nan 0.000 0.573 34 Q N -0.129 119.660 119.800 -0.020 0.000 2.291 34 Q HA 0.437 4.776 4.340 -0.001 0.000 0.205 34 Q C 2.692 178.682 176.000 -0.017 0.000 0.970 34 Q CA 2.010 57.803 55.803 -0.017 0.000 0.876 34 Q CB -0.541 28.186 28.738 -0.018 0.000 0.935 34 Q HN 0.769 nan 8.270 nan 0.000 0.455 35 A N -0.382 122.425 122.820 -0.020 0.000 1.878 35 A HA 0.129 4.448 4.320 -0.001 0.000 0.213 35 A C 2.474 180.049 177.584 -0.015 0.000 1.192 35 A CA 1.281 53.306 52.037 -0.019 0.000 0.619 35 A CB -0.599 18.387 19.000 -0.023 0.000 0.837 35 A HN 0.741 nan 8.150 nan 0.000 0.446 36 V N 0.484 120.389 119.914 -0.016 0.000 2.392 36 V HA -0.231 3.889 4.120 -0.001 0.000 0.249 36 V C 2.800 178.888 176.094 -0.011 0.000 1.059 36 V CA 3.173 65.465 62.300 -0.013 0.000 1.051 36 V CB -0.704 31.111 31.823 -0.013 0.000 0.658 36 V HN 0.750 nan 8.190 nan 0.000 0.455 37 E N -0.437 119.757 120.200 -0.011 0.000 2.046 37 E HA -0.082 4.267 4.350 -0.001 0.000 0.190 37 E C 2.241 178.836 176.600 -0.008 0.000 0.982 37 E CA 1.411 57.806 56.400 -0.009 0.000 0.800 37 E CB -1.666 28.029 29.700 -0.009 0.000 0.756 37 E HN 0.724 nan 8.360 nan 0.000 0.449 38 G N 0.926 109.721 108.800 -0.009 0.000 2.513 38 G HA2 -0.248 3.712 3.960 -0.001 0.000 0.219 38 G HA3 -0.248 3.712 3.960 -0.001 0.000 0.219 38 G C 1.667 176.563 174.900 -0.007 0.000 1.160 38 G CA 1.389 46.484 45.100 -0.008 0.000 0.767 38 G HN 0.418 nan 8.290 nan 0.000 0.571 39 I N 2.112 122.677 120.570 -0.008 0.000 2.226 39 I HA -0.126 4.043 4.170 -0.001 0.000 0.245 39 I C 3.280 179.393 176.117 -0.006 0.000 1.100 39 I CA 0.752 62.048 61.300 -0.007 0.000 1.374 39 I CB -1.512 36.483 38.000 -0.008 0.000 1.057 39 I HN 0.269 nan 8.210 nan 0.000 0.413 40 A N 0.653 123.470 122.820 -0.006 0.000 1.927 40 A HA -0.284 4.035 4.320 -0.001 0.000 0.220 40 A C 2.584 180.165 177.584 -0.005 0.000 1.185 40 A CA 2.207 54.241 52.037 -0.005 0.000 0.639 40 A CB -0.693 18.304 19.000 -0.006 0.000 0.820 40 A HN 0.378 nan 8.150 nan 0.000 0.451 41 R N -1.012 119.486 120.500 -0.005 0.000 2.070 41 R HA -0.071 4.268 4.340 -0.001 0.000 0.227 41 R C 0.116 176.414 176.300 -0.003 0.000 1.147 41 R CA 1.508 57.606 56.100 -0.004 0.000 0.924 41 R CB -0.119 30.179 30.300 -0.004 0.000 0.827 41 R HN 0.488 nan 8.270 nan 0.000 0.431 42 Q N -0.313 119.485 119.800 -0.003 0.000 2.506 42 Q HA 0.220 4.560 4.340 -0.001 0.000 0.242 42 Q C -2.142 173.856 176.000 -0.003 0.000 1.060 42 Q CA -1.606 54.195 55.803 -0.003 0.000 0.826 42 Q CB 1.980 30.717 28.738 -0.003 0.000 1.169 42 Q HN 0.205 nan 8.270 nan 0.000 0.521 43 P HA -0.105 nan 4.420 nan 0.000 0.226 43 P C 0.810 178.109 177.300 -0.003 0.000 1.153 43 P CA 1.033 64.132 63.100 -0.003 0.000 0.777 43 P CB 0.430 32.129 31.700 -0.003 0.000 0.794 44 E N -0.268 119.931 120.200 -0.002 0.000 2.481 44 E HA 0.182 4.532 4.350 -0.001 0.000 0.195 44 E C 1.850 178.449 176.600 -0.002 0.000 1.047 44 E CA 0.891 57.290 56.400 -0.002 0.000 0.867 44 E CB -1.115 28.584 29.700 -0.001 0.000 0.858 44 E HN 0.285 nan 8.360 nan 0.000 0.513 45 A N 0.270 123.088 122.820 -0.002 0.000 2.195 45 A HA 0.204 4.524 4.320 -0.001 0.000 0.210 45 A C 1.256 178.839 177.584 -0.003 0.000 1.165 45 A CA 0.398 52.434 52.037 -0.002 0.000 0.806 45 A CB -0.031 18.967 19.000 -0.002 0.000 0.847 45 A HN 0.499 nan 8.150 nan 0.000 0.482 46 E N -0.617 119.580 120.200 -0.004 0.000 2.492 46 E HA 0.192 4.542 4.350 -0.001 0.000 0.266 46 E C 1.391 177.989 176.600 -0.004 0.000 1.047 46 E CA 0.943 57.341 56.400 -0.005 0.000 0.968 46 E CB 0.091 29.788 29.700 -0.004 0.000 0.960 46 E HN 0.644 nan 8.360 nan 0.000 0.452 47 G N 2.974 111.771 108.800 -0.005 0.000 3.909 47 G HA2 -0.511 3.448 3.960 -0.001 0.000 0.218 47 G HA3 -0.511 3.448 3.960 -0.001 0.000 0.218 47 G C 1.332 176.230 174.900 -0.003 0.000 1.404 47 G CA 1.454 46.552 45.100 -0.004 0.000 0.905 47 G HN 0.816 nan 8.290 nan 0.000 0.589 48 K N 0.109 120.508 120.400 -0.002 0.000 2.228 48 K HA 0.284 4.604 4.320 -0.001 0.000 0.205 48 K C 3.471 180.069 176.600 -0.003 0.000 1.045 48 K CA 3.638 59.924 56.287 -0.001 0.000 0.931 48 K CB -1.247 31.252 32.500 -0.001 0.000 0.727 48 K HN 2.050 nan 8.250 nan 0.000 0.458 49 I N 0.927 121.493 120.570 -0.006 0.000 2.201 49 I HA 0.002 4.171 4.170 -0.001 0.000 0.233 49 I C 2.580 178.689 176.117 -0.013 0.000 1.067 49 I CA 1.722 63.016 61.300 -0.010 0.000 1.354 49 I CB -1.168 36.826 38.000 -0.011 0.000 1.108 49 I HN 0.476 nan 8.210 nan 0.000 0.411 50 R N 0.723 121.215 120.500 -0.013 0.000 2.134 50 R HA -0.221 4.119 4.340 -0.001 0.000 0.248 50 R C 2.482 178.773 176.300 -0.015 0.000 1.143 50 R CA 1.748 57.838 56.100 -0.016 0.000 0.957 50 R CB -1.158 29.135 30.300 -0.012 0.000 0.867 50 R HN 0.753 nan 8.270 nan 0.000 0.441 51 G N -0.263 108.533 108.800 -0.008 0.000 2.545 51 G HA2 -0.326 3.634 3.960 -0.001 0.000 0.222 51 G HA3 -0.326 3.634 3.960 -0.001 0.000 0.222 51 G C 1.240 176.136 174.900 -0.005 0.000 1.126 51 G CA 1.729 46.828 45.100 -0.003 0.000 0.754 51 G HN 0.370 nan 8.290 nan 0.000 0.583 52 T N 0.476 115.022 114.554 -0.013 0.000 2.901 52 T HA 0.089 4.439 4.350 -0.001 0.000 0.252 52 T C 2.261 176.929 174.700 -0.053 0.000 1.035 52 T CA 0.621 62.708 62.100 -0.022 0.000 1.142 52 T CB -0.249 68.609 68.868 -0.017 0.000 0.869 52 T HN 0.214 nan 8.240 nan 0.000 0.442 53 L N 1.354 122.548 121.223 -0.050 0.000 1.976 53 L HA -0.193 4.147 4.340 -0.001 0.000 0.223 53 L C 2.294 179.113 176.870 -0.084 0.000 1.081 53 L CA 1.826 56.627 54.840 -0.066 0.000 0.784 53 L CB -0.617 41.414 42.059 -0.046 0.000 0.896 53 L HN 0.199 nan 8.230 nan 0.000 0.438 54 L N -0.786 120.402 121.223 -0.058 0.000 2.013 54 L HA -0.273 4.067 4.340 -0.001 0.000 0.212 54 L C 2.656 179.481 176.870 -0.073 0.000 1.073 54 L CA 1.606 56.414 54.840 -0.053 0.000 0.753 54 L CB -0.897 41.147 42.059 -0.024 0.000 0.890 54 L HN 0.490 nan 8.230 nan 0.000 0.432 55 L N -0.504 120.686 121.223 -0.055 0.000 1.997 55 L HA -0.271 4.069 4.340 -0.001 0.000 0.216 55 L C 2.535 179.255 176.870 -0.249 0.000 1.074 55 L CA 2.327 57.144 54.840 -0.039 0.000 0.763 55 L CB -0.671 41.397 42.059 0.015 0.000 0.890 55 L HN 0.173 nan 8.230 nan 0.000 0.434 56 S N -0.314 115.191 115.700 -0.325 0.000 2.336 56 S HA -0.150 4.320 4.470 -0.001 0.000 0.214 56 S C 1.846 176.127 174.600 -0.532 0.000 1.032 56 S CA 1.333 59.187 58.200 -0.576 0.000 1.001 56 S CB -0.804 62.212 63.200 -0.308 0.000 0.953 56 S HN 0.377 nan 8.310 nan 0.000 0.430 57 L N 1.928 122.986 121.223 -0.275 0.000 2.198 57 L HA -0.285 4.054 4.340 -0.001 0.000 0.218 57 L C 2.412 179.184 176.870 -0.163 0.000 1.084 57 L CA 1.664 56.395 54.840 -0.182 0.000 0.779 57 L CB -1.238 40.756 42.059 -0.109 0.000 0.890 57 L HN 0.358 nan 8.230 nan 0.000 0.439 58 A N 0.301 123.018 122.820 -0.172 0.000 1.836 58 A HA -0.234 4.086 4.320 -0.001 0.000 0.215 58 A C 1.655 179.218 177.584 -0.034 0.000 1.214 58 A CA 2.048 54.054 52.037 -0.052 0.000 0.636 58 A CB -1.219 17.819 19.000 0.064 0.000 0.847 58 A HN 0.487 nan 8.150 nan 0.000 0.451 59 F N -1.632 118.303 119.950 -0.024 0.000 2.696 59 F HA 0.547 5.074 4.527 -0.000 0.000 0.296 59 F C 1.909 177.661 175.800 -0.079 0.000 1.181 59 F CA 0.412 58.384 58.000 -0.046 0.000 1.411 59 F CB -0.974 38.017 39.000 -0.016 0.000 1.014 59 F HN 0.254 nan 8.300 nan 0.000 0.512 60 M N -0.189 119.324 119.600 -0.146 0.000 2.171 60 M HA 0.033 4.512 4.480 -0.001 0.000 0.260 60 M C 2.166 178.411 176.300 -0.091 0.000 1.087 60 M CA 1.677 56.912 55.300 -0.109 0.000 1.154 60 M CB -1.083 31.442 32.600 -0.125 0.000 1.331 60 M HN 0.210 nan 8.290 nan 0.000 0.431 61 E N 0.855 121.010 120.200 -0.074 0.000 2.333 61 E HA -0.099 4.250 4.350 -0.001 0.000 0.200 61 E C 2.229 178.792 176.600 -0.062 0.000 1.010 61 E CA 1.334 57.702 56.400 -0.054 0.000 0.841 61 E CB -0.400 29.283 29.700 -0.028 0.000 0.757 61 E HN 0.767 nan 8.360 nan 0.000 0.508 62 A N 1.167 123.945 122.820 -0.069 0.000 1.841 62 A HA -0.170 4.150 4.320 -0.001 0.000 0.214 62 A C 1.997 179.237 177.584 -0.573 0.000 1.195 62 A CA 1.390 53.359 52.037 -0.113 0.000 0.611 62 A CB -0.532 18.486 19.000 0.029 0.000 0.835 62 A HN 0.262 nan 8.150 nan 0.000 0.443 63 L N -0.116 120.626 121.223 -0.801 0.000 2.650 63 L HA 0.131 4.470 4.340 -0.001 0.000 0.235 63 L C 1.624 178.237 176.870 -0.429 0.000 1.149 63 L CA 1.719 55.866 54.840 -1.156 0.000 0.887 63 L CB -1.924 39.718 42.059 -0.696 0.000 1.021 63 L HN 0.415 nan 8.230 nan 0.000 0.441 64 T N -2.407 112.004 114.554 -0.239 0.000 3.033 64 T HA 0.090 4.439 4.350 -0.001 0.000 0.248 64 T C 1.794 176.489 174.700 -0.009 0.000 1.040 64 T CA 0.774 62.824 62.100 -0.084 0.000 1.133 64 T CB -0.572 68.265 68.868 -0.053 0.000 0.895 64 T HN 0.494 nan 8.240 nan 0.000 0.465 65 I N -1.794 118.782 120.570 0.009 0.000 2.394 65 I HA -0.017 4.153 4.170 -0.001 0.000 0.251 65 I C 2.264 178.512 176.117 0.218 0.000 1.136 65 I CA 0.910 62.273 61.300 0.104 0.000 1.425 65 I CB -0.884 37.187 38.000 0.117 0.000 1.079 65 I HN -0.046 nan 8.210 nan 0.000 0.425 66 Y N 2.647 122.964 120.300 0.028 0.000 2.132 66 Y HA -0.208 4.342 4.550 -0.000 0.000 0.280 66 Y C 2.773 178.685 175.900 0.020 0.000 1.193 66 Y CA 1.165 59.279 58.100 0.023 0.000 1.157 66 Y CB -1.620 36.854 38.460 0.022 0.000 0.966 66 Y HN 0.307 nan 8.280 nan 0.000 0.511 67 G N -0.692 108.228 108.800 0.200 0.000 2.424 67 G HA2 -0.186 3.774 3.960 -0.001 0.000 0.214 67 G HA3 -0.186 3.774 3.960 -0.001 0.000 0.214 67 G C 1.711 176.663 174.900 0.086 0.000 1.202 67 G CA 0.713 45.879 45.100 0.110 0.000 0.793 67 G HN 0.354 nan 8.290 nan 0.000 0.534 68 L N 0.923 122.195 121.223 0.082 0.000 2.137 68 L HA -0.097 4.242 4.340 -0.001 0.000 0.213 68 L C 2.803 179.720 176.870 0.078 0.000 1.085 68 L CA 1.398 56.281 54.840 0.071 0.000 0.760 68 L CB -0.588 41.511 42.059 0.066 0.000 0.893 68 L HN 0.090 nan 8.230 nan 0.000 0.434 69 V N -1.266 118.702 119.914 0.090 0.000 2.223 69 V HA -0.275 3.844 4.120 -0.001 0.000 0.244 69 V C 2.377 178.507 176.094 0.059 0.000 1.045 69 V CA 1.842 64.186 62.300 0.074 0.000 1.000 69 V CB -0.235 31.629 31.823 0.069 0.000 0.635 69 V HN 0.326 nan 8.190 nan 0.000 0.445 70 V N 0.172 120.119 119.914 0.055 0.000 2.970 70 V HA -0.133 3.987 4.120 -0.001 0.000 0.260 70 V C 2.489 178.601 176.094 0.030 0.000 1.100 70 V CA 1.356 63.678 62.300 0.036 0.000 1.122 70 V CB -0.998 30.845 31.823 0.033 0.000 0.721 70 V HN 0.545 nan 8.190 nan 0.000 0.483 71 A N 0.399 123.243 122.820 0.040 0.000 1.873 71 A HA -0.102 4.217 4.320 -0.001 0.000 0.215 71 A C 2.134 179.730 177.584 0.021 0.000 1.186 71 A CA 1.687 53.740 52.037 0.026 0.000 0.616 71 A CB -0.369 18.654 19.000 0.038 0.000 0.823 71 A HN 0.515 nan 8.150 nan 0.000 0.442 72 L N -1.228 120.033 121.223 0.063 0.000 2.307 72 L HA 0.059 4.399 4.340 -0.001 0.000 0.211 72 L C 2.845 179.773 176.870 0.097 0.000 1.099 72 L CA 0.653 55.563 54.840 0.118 0.000 0.816 72 L CB -0.387 41.788 42.059 0.193 0.000 0.952 72 L HN 0.379 nan 8.230 nan 0.000 0.455 73 A N 0.524 123.382 122.820 0.063 0.000 2.015 73 A HA -0.026 4.293 4.320 -0.001 0.000 0.219 73 A C 2.398 179.991 177.584 0.016 0.000 1.163 73 A CA 1.741 53.806 52.037 0.047 0.000 0.646 73 A CB -0.834 18.186 19.000 0.033 0.000 0.806 73 A HN 0.288 nan 8.150 nan 0.000 0.448 74 L N -1.649 119.569 121.223 -0.009 0.000 2.270 74 L HA 0.337 4.676 4.340 -0.001 0.000 0.210 74 L C 2.456 179.271 176.870 -0.090 0.000 1.104 74 L CA 1.872 56.690 54.840 -0.037 0.000 0.804 74 L CB -1.347 40.691 42.059 -0.035 0.000 0.937 74 L HN 0.470 nan 8.230 nan 0.000 0.450 75 L N -1.622 119.511 121.223 -0.149 0.000 2.062 75 L HA 0.180 4.520 4.340 -0.001 0.000 0.202 75 L C 2.029 178.615 176.870 -0.473 0.000 1.079 75 L CA 2.149 56.756 54.840 -0.389 0.000 0.755 75 L CB -0.436 41.292 42.059 -0.551 0.000 0.913 75 L HN 0.332 nan 8.230 nan 0.000 0.445 76 F N -1.052 118.901 119.950 0.006 0.000 2.678 76 F HA 0.427 4.954 4.527 -0.001 0.000 0.305 76 F C 1.606 177.408 175.800 0.003 0.000 1.090 76 F CA 0.355 58.358 58.000 0.005 0.000 1.272 76 F CB -0.283 38.720 39.000 0.005 0.000 1.060 76 F HN 0.136 nan 8.300 nan 0.000 0.576 77 A N -0.430 122.463 122.820 0.120 0.000 2.571 77 A HA 0.297 4.617 4.320 -0.001 0.000 0.274 77 A C 0.889 178.493 177.584 0.033 0.000 1.196 77 A CA 0.228 52.309 52.037 0.075 0.000 0.957 77 A CB -1.521 17.517 19.000 0.065 0.000 1.150 77 A HN 0.207 nan 8.150 nan 0.000 0.539 78 N N 2.120 120.825 118.700 0.009 0.000 2.293 78 N HA 0.390 5.129 4.740 -0.001 0.000 0.253 78 N C -1.625 173.885 175.510 -0.000 0.000 1.248 78 N CA 0.405 53.449 53.050 -0.011 0.000 0.845 78 N CB -0.526 37.939 38.487 -0.037 0.000 1.073 78 N HN 0.452 nan 8.380 nan 0.000 0.464 79 P HA 0.000 nan 4.420 nan 0.000 0.216 79 P CA 0.000 63.100 63.100 -0.001 0.000 0.800 79 P CB 0.000 31.700 31.700 0.000 0.000 0.726