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 3df4_1_Z DATA FIRST_RESID 2 DATA SEQUENCE SRVCQVTGKR PVTGNNRSHA LNATKRRFLP NLHSHRFWVE SEKRFVTLRV DATA SEQUENCE SAKGMRVIDK KGIDTVLAEL RARGEKY 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 S HA 0.000 nan 4.470 nan 0.000 0.000 2 S C 0.000 174.609 174.600 0.016 0.000 0.000 2 S CA 0.000 58.209 58.200 0.016 0.000 0.000 2 S CB 0.000 63.211 63.200 0.018 0.000 0.000 3 R N 1.097 121.605 120.500 0.013 0.000 2.841 3 R HA -0.190 4.150 4.340 -0.000 0.000 0.224 3 R C 0.026 176.335 176.300 0.014 0.000 0.809 3 R CA 1.174 57.280 56.100 0.010 0.000 0.547 3 R CB -1.713 28.591 30.300 0.007 0.000 1.099 3 R HN 0.364 nan 8.270 nan 0.000 0.503 4 V N -3.857 116.068 119.914 0.019 0.000 2.581 4 V HA 0.199 4.319 4.120 -0.000 0.000 0.303 4 V C 1.487 177.597 176.094 0.027 0.000 1.041 4 V CA -0.925 61.388 62.300 0.022 0.000 0.907 4 V CB 1.699 33.536 31.823 0.023 0.000 0.994 4 V HN 0.442 nan 8.190 nan 0.000 0.442 5 C N 2.307 121.622 119.300 0.025 0.000 2.403 5 C HA -0.144 4.316 4.460 -0.000 0.000 0.277 5 C C 2.369 177.385 174.990 0.042 0.000 1.248 5 C CA 2.088 61.125 59.018 0.032 0.000 1.762 5 C CB -1.214 26.541 27.740 0.025 0.000 2.014 5 C HN 1.248 nan 8.230 nan 0.000 0.486 6 Q N -2.338 117.484 119.800 0.037 0.000 2.905 6 Q HA -0.312 4.028 4.340 -0.000 0.000 0.188 6 Q C 1.311 177.331 176.000 0.033 0.000 2.676 6 Q CA 2.101 57.929 55.803 0.042 0.000 0.553 6 Q CB -1.643 27.132 28.738 0.063 0.000 0.513 6 Q HN 0.570 nan 8.270 nan 0.000 0.638 7 V N 0.199 120.131 119.914 0.029 0.000 2.992 7 V HA 0.012 4.132 4.120 -0.000 0.000 0.250 7 V C 1.836 177.928 176.094 -0.003 0.000 1.090 7 V CA 2.433 64.737 62.300 0.005 0.000 1.101 7 V CB 0.465 32.281 31.823 -0.011 0.000 0.743 7 V HN 0.695 nan 8.190 nan 0.000 0.468 8 T N -4.917 109.640 114.554 0.006 0.000 2.969 8 T HA 0.338 4.688 4.350 -0.000 0.000 0.258 8 T C 1.528 176.230 174.700 0.004 0.000 0.962 8 T CA 1.101 63.202 62.100 0.001 0.000 0.903 8 T CB 0.896 69.766 68.868 0.003 0.000 1.177 8 T HN 1.230 nan 8.240 nan 0.000 0.511 9 G N 2.055 110.861 108.800 0.010 0.000 2.175 9 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.244 9 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.244 9 G C 0.028 174.934 174.900 0.011 0.000 0.982 9 G CA 0.011 45.118 45.100 0.011 0.000 0.641 9 G HN 0.642 nan 8.290 nan 0.000 0.527 10 K N 1.507 121.914 120.400 0.012 0.000 2.366 10 K HA 0.076 4.396 4.320 -0.000 0.000 0.272 10 K C 1.009 177.619 176.600 0.017 0.000 1.151 10 K CA 0.588 56.882 56.287 0.012 0.000 1.173 10 K CB 0.113 32.621 32.500 0.013 0.000 0.853 10 K HN 0.457 nan 8.250 nan 0.000 0.473 11 R N 3.123 123.633 120.500 0.017 0.000 2.596 11 R HA 0.302 4.642 4.340 -0.000 0.000 0.267 11 R C -2.186 174.134 176.300 0.033 0.000 1.026 11 R CA -1.907 54.206 56.100 0.022 0.000 1.087 11 R CB 0.491 30.803 30.300 0.020 0.000 1.132 11 R HN 0.401 nan 8.270 nan 0.000 0.531 12 P HA 0.070 nan 4.420 nan 0.000 0.281 12 P C -0.441 176.906 177.300 0.078 0.000 1.286 12 P CA -0.061 63.079 63.100 0.066 0.000 0.772 12 P CB 0.806 32.537 31.700 0.051 0.000 0.862 13 V N 3.233 123.213 119.914 0.109 0.000 2.997 13 V HA 0.464 4.584 4.120 -0.000 0.000 0.311 13 V C 1.370 177.583 176.094 0.198 0.000 1.066 13 V CA -0.454 61.908 62.300 0.104 0.000 1.039 13 V CB 1.166 33.014 31.823 0.040 0.000 1.081 13 V HN 0.697 nan 8.190 nan 0.000 0.467 14 T N -0.528 114.121 114.554 0.159 0.000 2.884 14 T HA 0.878 5.228 4.350 -0.000 0.000 0.277 14 T C 0.009 174.878 174.700 0.282 0.000 0.976 14 T CA 0.176 62.390 62.100 0.191 0.000 0.956 14 T CB 1.615 70.543 68.868 0.100 0.000 1.113 14 T HN 1.560 nan 8.240 nan 0.000 0.554 15 G N 0.375 109.341 108.800 0.277 0.000 2.341 15 G HA2 0.443 4.403 3.960 -0.000 0.000 0.299 15 G HA3 0.443 4.403 3.960 -0.000 0.000 0.299 15 G C -2.146 172.873 174.900 0.198 0.000 1.274 15 G CA -0.980 44.318 45.100 0.330 0.000 0.853 15 G HN 0.867 nan 8.290 nan 0.000 0.493 16 N N 0.828 119.641 118.700 0.188 0.000 2.296 16 N HA 0.289 5.029 4.740 -0.000 0.000 0.294 16 N C 0.248 175.814 175.510 0.094 0.000 1.033 16 N CA -0.843 52.265 53.050 0.097 0.000 0.839 16 N CB 2.128 40.656 38.487 0.069 0.000 1.395 16 N HN 0.454 nan 8.380 nan 0.000 0.479 17 N N 1.073 119.793 118.700 0.033 0.000 2.381 17 N HA -0.122 4.618 4.740 -0.000 0.000 0.182 17 N C 0.204 175.741 175.510 0.045 0.000 1.025 17 N CA 0.410 53.473 53.050 0.022 0.000 0.888 17 N CB 0.066 38.543 38.487 -0.017 0.000 0.965 17 N HN 0.581 nan 8.380 nan 0.000 0.438 18 R N 1.951 122.476 120.500 0.041 0.000 2.800 18 R HA -0.182 4.158 4.340 -0.000 0.000 0.246 18 R C -0.162 176.162 176.300 0.041 0.000 0.855 18 R CA 0.336 56.458 56.100 0.036 0.000 0.631 18 R CB -1.116 29.209 30.300 0.042 0.000 1.386 18 R HN 0.268 nan 8.270 nan 0.000 0.519 19 S N 1.303 117.026 115.700 0.038 0.000 2.598 19 S HA -0.011 4.459 4.470 -0.000 0.000 0.256 19 S C 0.520 175.168 174.600 0.081 0.000 1.350 19 S CA -0.221 58.015 58.200 0.060 0.000 0.984 19 S CB 0.576 63.807 63.200 0.052 0.000 0.930 19 S HN 0.649 nan 8.310 nan 0.000 0.577 20 H N 0.712 119.788 119.070 0.010 0.000 3.058 20 H HA 0.281 4.837 4.556 -0.000 0.000 0.347 20 H C 1.351 176.684 175.328 0.008 0.000 1.087 20 H CA 1.686 57.739 56.048 0.009 0.000 1.375 20 H CB -0.141 29.625 29.762 0.007 0.000 1.312 20 H HN 1.375 nan 8.280 nan 0.000 0.607 21 A N 2.662 125.143 122.820 -0.565 0.000 3.383 21 A HA -0.203 4.117 4.320 -0.000 0.000 0.264 21 A C 0.718 178.208 177.584 -0.156 0.000 1.154 21 A CA 0.516 52.347 52.037 -0.343 0.000 1.179 21 A CB -2.584 16.307 19.000 -0.180 0.000 1.133 21 A HN 1.279 nan 8.150 nan 0.000 0.933 22 L N -2.062 119.095 121.223 -0.110 0.000 3.271 22 L HA -0.191 4.149 4.340 -0.000 0.000 0.625 22 L C -0.293 176.560 176.870 -0.029 0.000 1.016 22 L CA 1.037 55.849 54.840 -0.048 0.000 1.256 22 L CB -1.984 40.046 42.059 -0.047 0.000 1.457 22 L HN 0.654 nan 8.230 nan 0.000 0.754 23 N N 1.708 120.402 118.700 -0.010 0.000 2.346 23 N HA 0.638 5.378 4.740 -0.000 0.000 0.289 23 N C 0.092 175.605 175.510 0.006 0.000 1.027 23 N CA -0.279 52.769 53.050 -0.003 0.000 0.864 23 N CB 2.126 40.612 38.487 -0.001 0.000 1.370 23 N HN 0.630 nan 8.380 nan 0.000 0.481 24 A N 1.548 124.371 122.820 0.006 0.000 2.545 24 A HA 0.222 4.542 4.320 -0.000 0.000 0.253 24 A C 0.647 178.236 177.584 0.009 0.000 1.074 24 A CA 0.412 52.455 52.037 0.010 0.000 0.760 24 A CB -0.486 18.520 19.000 0.008 0.000 1.005 24 A HN 0.674 nan 8.150 nan 0.000 0.506 25 T N 0.548 115.110 114.554 0.013 0.000 3.954 25 T HA 0.237 4.587 4.350 -0.000 0.000 0.226 25 T C -0.428 174.274 174.700 0.003 0.000 1.049 25 T CA -0.879 61.223 62.100 0.004 0.000 1.481 25 T CB -0.089 68.779 68.868 -0.000 0.000 0.853 25 T HN 0.536 nan 8.240 nan 0.000 0.632 26 K N 2.964 123.370 120.400 0.010 0.000 2.397 26 K HA -0.071 4.249 4.320 -0.000 0.000 0.263 26 K C 0.907 177.504 176.600 -0.005 0.000 1.143 26 K CA 0.665 56.961 56.287 0.015 0.000 1.207 26 K CB 0.423 32.932 32.500 0.015 0.000 0.804 26 K HN 0.894 nan 8.250 nan 0.000 0.494 27 R N 2.386 122.878 120.500 -0.014 0.000 3.006 27 R HA 0.591 4.931 4.340 -0.000 0.000 0.150 27 R C -0.493 175.769 176.300 -0.064 0.000 1.285 27 R CA -0.892 55.160 56.100 -0.080 0.000 0.813 27 R CB 0.697 30.884 30.300 -0.187 0.000 1.582 27 R HN 0.553 nan 8.270 nan 0.000 0.441 28 R N -1.138 119.252 120.500 -0.183 0.000 2.858 28 R HA 0.339 4.679 4.340 -0.000 0.000 0.252 28 R C -1.859 174.306 176.300 -0.226 0.000 1.063 28 R CA -0.765 55.298 56.100 -0.061 0.000 0.955 28 R CB 0.504 30.798 30.300 -0.010 0.000 1.259 28 R HN 0.357 nan 8.270 nan 0.000 0.477 29 F N 3.478 123.428 119.950 0.000 0.000 2.347 29 F HA 0.411 4.938 4.527 -0.000 0.000 0.366 29 F C 0.223 176.021 175.800 -0.004 0.000 1.107 29 F CA -0.981 57.018 58.000 -0.001 0.000 1.058 29 F CB 1.592 40.593 39.000 0.001 0.000 1.236 29 F HN 0.434 nan 8.300 nan 0.000 0.456 30 L N 2.028 123.316 121.223 0.109 0.000 2.334 30 L HA 0.810 5.150 4.340 -0.000 0.000 0.277 30 L C -2.503 174.399 176.870 0.055 0.000 1.075 30 L CA -2.072 52.806 54.840 0.064 0.000 0.804 30 L CB 0.259 42.329 42.059 0.019 0.000 1.174 30 L HN 0.239 nan 8.230 nan 0.000 0.438 31 P HA 0.035 nan 4.420 nan 0.000 0.271 31 P C 0.173 177.458 177.300 -0.025 0.000 1.233 31 P CA -0.290 62.818 63.100 0.014 0.000 0.795 31 P CB 0.459 32.163 31.700 0.007 0.000 0.936 32 N N 0.081 118.755 118.700 -0.043 0.000 2.081 32 N HA -0.052 4.688 4.740 -0.000 0.000 0.191 32 N C 0.195 175.527 175.510 -0.297 0.000 1.053 32 N CA 0.732 53.708 53.050 -0.122 0.000 0.846 32 N CB -0.540 37.916 38.487 -0.052 0.000 1.032 32 N HN 0.331 nan 8.380 nan 0.000 0.431 33 L N -0.945 120.147 121.223 -0.218 0.000 0.658 33 L HA -0.280 4.060 4.340 -0.000 0.000 0.357 33 L C 0.212 176.796 176.870 -0.477 0.000 1.005 33 L CA 0.563 55.285 54.840 -0.197 0.000 1.221 33 L CB -0.571 41.424 42.059 -0.106 0.000 0.022 33 L HN 0.541 nan 8.230 nan 0.000 0.119 34 H N -0.717 118.397 119.070 0.075 0.000 2.872 34 H HA 0.086 4.642 4.556 -0.000 0.000 0.193 34 H C 0.349 175.713 175.328 0.061 0.000 1.020 34 H CA 0.844 56.931 56.048 0.064 0.000 0.884 34 H CB 0.584 30.393 29.762 0.079 0.000 0.896 34 H HN 0.996 nan 8.280 nan 0.000 0.606 35 S N 0.820 116.640 115.700 0.199 0.000 3.030 35 S HA -0.187 4.283 4.470 -0.000 0.000 0.855 35 S C -0.786 173.883 174.600 0.115 0.000 0.973 35 S CA 0.598 58.889 58.200 0.152 0.000 1.342 35 S CB -1.067 62.183 63.200 0.082 0.000 0.961 35 S HN 0.665 nan 8.310 nan 0.000 0.275 36 H N 2.532 121.587 119.070 -0.024 0.000 2.824 36 H HA 0.787 5.343 4.556 -0.000 0.000 0.345 36 H C 0.181 175.313 175.328 -0.327 0.000 1.252 36 H CA -1.025 54.840 56.048 -0.305 0.000 1.246 36 H CB 1.065 30.369 29.762 -0.762 0.000 1.908 36 H HN 0.611 nan 8.280 nan 0.000 0.601 37 R N 2.553 122.732 120.500 -0.536 0.000 2.664 37 R HA 0.165 4.505 4.340 -0.000 0.000 0.281 37 R C -1.272 174.982 176.300 -0.077 0.000 1.383 37 R CA -0.435 55.452 56.100 -0.355 0.000 1.563 37 R CB -0.712 29.188 30.300 -0.666 0.000 1.131 37 R HN 0.359 nan 8.270 nan 0.000 0.599 38 F N 1.019 121.190 119.950 0.369 0.000 2.456 38 F HA 0.121 4.648 4.527 -0.000 0.000 0.358 38 F C 1.057 177.283 175.800 0.710 0.000 1.095 38 F CA -0.155 58.127 58.000 0.471 0.000 1.216 38 F CB 0.644 39.816 39.000 0.287 0.000 1.125 38 F HN 0.281 nan 8.300 nan 0.000 0.549 39 W N 6.308 127.936 121.300 0.547 0.000 2.360 39 W HA 0.352 5.012 4.660 -0.000 0.000 0.344 39 W C 0.814 177.377 176.519 0.074 0.000 1.025 39 W CA -0.925 56.478 57.345 0.095 0.000 1.480 39 W CB 1.149 30.532 29.460 -0.130 0.000 1.350 39 W HN 0.566 nan 8.180 nan 0.000 0.382 40 V N 2.402 122.192 119.914 -0.207 0.000 2.568 40 V HA -0.263 3.856 4.120 -0.000 0.000 0.253 40 V C 1.777 177.497 176.094 -0.624 0.000 1.072 40 V CA 2.283 64.402 62.300 -0.301 0.000 1.084 40 V CB -0.349 31.349 31.823 -0.209 0.000 0.676 40 V HN 0.792 nan 8.190 nan 0.000 0.469 41 E N 1.055 120.379 120.200 -1.460 0.000 4.312 41 E HA -0.428 3.921 4.350 -0.000 0.000 0.192 41 E C 1.812 178.002 176.600 -0.682 0.000 1.286 41 E CA 3.327 58.918 56.400 -1.348 0.000 2.287 41 E CB -2.003 27.307 29.700 -0.650 0.000 1.864 41 E HN 0.983 nan 8.360 nan 0.000 0.348 42 S N 0.826 116.285 115.700 -0.401 0.000 2.359 42 S HA -0.211 4.259 4.470 -0.000 0.000 0.222 42 S C 1.918 176.385 174.600 -0.222 0.000 1.038 42 S CA 2.182 60.243 58.200 -0.232 0.000 1.051 42 S CB -0.510 62.601 63.200 -0.148 0.000 0.944 42 S HN 0.496 nan 8.310 nan 0.000 0.433 43 E N 0.901 120.961 120.200 -0.233 0.000 2.516 43 E HA -0.028 4.322 4.350 -0.000 0.000 0.199 43 E C 0.063 176.528 176.600 -0.225 0.000 1.069 43 E CA 0.253 56.555 56.400 -0.163 0.000 0.876 43 E CB -0.093 29.554 29.700 -0.088 0.000 0.843 43 E HN 0.346 nan 8.360 nan 0.000 0.530 44 K N 0.173 120.306 120.400 -0.445 0.000 3.130 44 K HA -0.212 4.108 4.320 -0.000 0.000 0.282 44 K C -0.380 176.045 176.600 -0.291 0.000 1.145 44 K CA 0.821 56.816 56.287 -0.486 0.000 0.831 44 K CB -1.204 31.239 32.500 -0.096 0.000 1.226 44 K HN 0.191 nan 8.250 nan 0.000 0.478 45 R N -0.791 119.506 120.500 -0.338 0.000 2.732 45 R HA 0.492 4.832 4.340 -0.000 0.000 0.278 45 R C -0.459 176.006 176.300 0.276 0.000 0.976 45 R CA -0.643 55.496 56.100 0.065 0.000 0.963 45 R CB 0.613 30.917 30.300 0.007 0.000 1.150 45 R HN 0.118 nan 8.270 nan 0.000 0.478 46 F N 4.184 124.369 119.950 0.392 0.000 2.975 46 F HA 0.148 4.675 4.527 -0.000 0.000 0.311 46 F C 0.212 176.128 175.800 0.192 0.000 1.239 46 F CA -1.039 57.194 58.000 0.389 0.000 1.282 46 F CB 0.956 40.112 39.000 0.259 0.000 1.071 46 F HN 0.280 nan 8.300 nan 0.000 0.516 47 V N 0.113 120.216 119.914 0.315 0.000 2.644 47 V HA -0.101 4.019 4.120 -0.000 0.000 0.303 47 V C 0.407 176.647 176.094 0.243 0.000 1.058 47 V CA 0.173 62.561 62.300 0.147 0.000 1.228 47 V CB 0.191 31.984 31.823 -0.050 0.000 0.861 47 V HN 0.417 nan 8.190 nan 0.000 0.484 48 T N 7.496 122.140 114.554 0.150 0.000 2.733 48 T HA 0.618 4.968 4.350 -0.000 0.000 0.294 48 T C -0.506 174.301 174.700 0.179 0.000 0.956 48 T CA -0.613 61.572 62.100 0.141 0.000 0.987 48 T CB -0.141 68.744 68.868 0.029 0.000 0.920 48 T HN 0.695 nan 8.240 nan 0.000 0.470 49 L N 4.122 125.529 121.223 0.307 0.000 2.346 49 L HA 0.621 4.961 4.340 -0.000 0.000 0.274 49 L C 0.608 177.631 176.870 0.256 0.000 1.007 49 L CA -1.363 53.641 54.840 0.274 0.000 0.818 49 L CB 1.640 43.884 42.059 0.308 0.000 1.284 49 L HN 0.479 nan 8.230 nan 0.000 0.424 50 R N 1.872 122.473 120.500 0.169 0.000 4.154 50 R HA 0.278 4.618 4.340 -0.000 0.000 0.186 50 R C -0.898 175.491 176.300 0.149 0.000 1.750 50 R CA -0.137 56.045 56.100 0.136 0.000 1.431 50 R CB -0.719 29.633 30.300 0.086 0.000 1.383 50 R HN 0.482 nan 8.270 nan 0.000 0.788 51 V N 1.722 121.771 119.914 0.226 0.000 2.834 51 V HA 0.240 4.360 4.120 -0.000 0.000 0.301 51 V C 0.404 176.591 176.094 0.155 0.000 1.066 51 V CA -0.369 62.056 62.300 0.208 0.000 1.052 51 V CB 1.611 33.636 31.823 0.337 0.000 1.021 51 V HN 0.733 nan 8.190 nan 0.000 0.480 52 S N 2.322 118.084 115.700 0.104 0.000 2.593 52 S HA 0.807 5.277 4.470 -0.000 0.000 0.297 52 S C 0.045 174.698 174.600 0.088 0.000 1.112 52 S CA -0.306 57.930 58.200 0.060 0.000 1.043 52 S CB 1.573 64.788 63.200 0.026 0.000 1.054 52 S HN 1.382 nan 8.310 nan 0.000 0.516 53 A N 2.352 125.227 122.820 0.091 0.000 2.615 53 A HA 0.252 4.572 4.320 -0.000 0.000 0.230 53 A C 1.479 179.106 177.584 0.073 0.000 1.062 53 A CA 0.790 52.894 52.037 0.112 0.000 0.758 53 A CB -0.432 18.637 19.000 0.115 0.000 0.995 53 A HN 1.369 nan 8.150 nan 0.000 0.511 54 K N -0.039 120.401 120.400 0.067 0.000 6.035 54 K HA -0.276 4.044 4.320 -0.000 0.000 0.451 54 K C 1.380 178.005 176.600 0.041 0.000 0.399 54 K CA 2.948 59.263 56.287 0.046 0.000 1.899 54 K CB -2.012 30.510 32.500 0.036 0.000 0.814 54 K HN 1.566 nan 8.250 nan 0.000 0.694 55 G N 0.907 109.734 108.800 0.045 0.000 2.501 55 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.220 55 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.220 55 G C 1.682 176.605 174.900 0.039 0.000 1.114 55 G CA 1.246 46.367 45.100 0.035 0.000 0.757 55 G HN 0.473 nan 8.290 nan 0.000 0.559 56 M N -0.767 118.877 119.600 0.073 0.000 2.193 56 M HA 0.119 4.599 4.480 -0.000 0.000 0.265 56 M C 2.649 178.983 176.300 0.057 0.000 1.071 56 M CA 0.760 56.121 55.300 0.102 0.000 1.140 56 M CB -0.097 32.586 32.600 0.138 0.000 1.369 56 M HN 0.034 nan 8.290 nan 0.000 0.423 57 R N -0.021 120.506 120.500 0.045 0.000 2.185 57 R HA -0.144 4.196 4.340 -0.000 0.000 0.247 57 R C 1.938 178.247 176.300 0.015 0.000 1.159 57 R CA 1.164 57.283 56.100 0.031 0.000 0.988 57 R CB -0.618 29.698 30.300 0.027 0.000 0.871 57 R HN 0.247 nan 8.270 nan 0.000 0.458 58 V N 1.148 121.064 119.914 0.003 0.000 2.244 58 V HA -0.255 3.865 4.120 -0.000 0.000 0.244 58 V C 2.195 178.268 176.094 -0.035 0.000 1.042 58 V CA 1.771 64.061 62.300 -0.016 0.000 1.006 58 V CB -0.458 31.351 31.823 -0.024 0.000 0.641 58 V HN 0.254 nan 8.190 nan 0.000 0.446 59 I N 0.798 121.326 120.570 -0.069 0.000 2.315 59 I HA -0.210 3.960 4.170 -0.000 0.000 0.251 59 I C 1.595 177.688 176.117 -0.040 0.000 1.125 59 I CA 1.642 62.871 61.300 -0.119 0.000 1.392 59 I CB -1.485 36.329 38.000 -0.310 0.000 1.065 59 I HN 0.338 nan 8.210 nan 0.000 0.424 60 D N 0.631 121.036 120.400 0.008 0.000 2.319 60 D HA -0.012 4.628 4.640 -0.000 0.000 0.230 60 D C 1.876 178.188 176.300 0.020 0.000 1.094 60 D CA 0.445 54.467 54.000 0.037 0.000 0.856 60 D CB 0.461 41.296 40.800 0.058 0.000 0.915 60 D HN 0.445 nan 8.370 nan 0.000 0.517 61 K N 0.039 120.441 120.400 0.004 0.000 2.868 61 K HA 0.060 4.380 4.320 -0.000 0.000 0.197 61 K C 1.313 177.908 176.600 -0.008 0.000 1.543 61 K CA -0.062 56.226 56.287 0.001 0.000 1.212 61 K CB 0.445 32.947 32.500 0.003 0.000 1.840 61 K HN -0.166 nan 8.250 nan 0.000 0.571 62 K N 0.740 121.130 120.400 -0.018 0.000 2.459 62 K HA 0.071 4.391 4.320 -0.000 0.000 0.193 62 K C -0.279 176.303 176.600 -0.030 0.000 1.030 62 K CA 0.820 57.093 56.287 -0.023 0.000 1.026 62 K CB 0.172 32.655 32.500 -0.029 0.000 0.809 62 K HN 0.437 nan 8.250 nan 0.000 0.504 63 G N 0.315 109.097 108.800 -0.030 0.000 2.770 63 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.686 63 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.686 63 G C -0.046 174.821 174.900 -0.054 0.000 1.180 63 G CA -0.513 44.567 45.100 -0.033 0.000 0.767 63 G HN 0.015 nan 8.290 nan 0.000 0.646 64 I N 1.475 122.017 120.570 -0.047 0.000 2.146 64 I HA 0.056 4.226 4.170 -0.000 0.000 0.231 64 I C 2.462 178.546 176.117 -0.056 0.000 1.063 64 I CA 1.937 63.194 61.300 -0.071 0.000 1.340 64 I CB -0.538 37.450 38.000 -0.020 0.000 1.100 64 I HN 0.672 nan 8.210 nan 0.000 0.403 65 D N -0.062 120.318 120.400 -0.034 0.000 2.354 65 D HA -0.139 4.501 4.640 -0.000 0.000 0.216 65 D C 1.760 178.029 176.300 -0.052 0.000 0.970 65 D CA 1.238 55.221 54.000 -0.028 0.000 0.905 65 D CB -1.116 39.665 40.800 -0.033 0.000 0.903 65 D HN 0.353 nan 8.370 nan 0.000 0.508 66 T N -0.321 114.201 114.554 -0.054 0.000 2.809 66 T HA -0.051 4.299 4.350 -0.000 0.000 0.260 66 T C 2.186 176.844 174.700 -0.069 0.000 1.039 66 T CA 0.762 62.828 62.100 -0.057 0.000 1.141 66 T CB -0.394 68.446 68.868 -0.047 0.000 0.869 66 T HN 0.066 nan 8.240 nan 0.000 0.437 67 V N 1.803 121.673 119.914 -0.074 0.000 2.283 67 V HA -0.051 4.069 4.120 -0.000 0.000 0.243 67 V C 2.556 178.597 176.094 -0.089 0.000 1.039 67 V CA 1.325 63.576 62.300 -0.082 0.000 1.016 67 V CB -0.818 30.943 31.823 -0.103 0.000 0.650 67 V HN 0.398 nan 8.190 nan 0.000 0.449 68 L N 0.234 121.415 121.223 -0.069 0.000 2.129 68 L HA -0.241 4.099 4.340 -0.000 0.000 0.212 68 L C 2.686 179.392 176.870 -0.273 0.000 1.087 68 L CA 1.443 56.244 54.840 -0.064 0.000 0.757 68 L CB -0.911 41.239 42.059 0.151 0.000 0.896 68 L HN 0.393 nan 8.230 nan 0.000 0.434 69 A N 0.482 123.195 122.820 -0.179 0.000 1.834 69 A HA -0.179 4.141 4.320 -0.000 0.000 0.216 69 A C 1.296 178.763 177.584 -0.195 0.000 1.203 69 A CA 1.337 53.262 52.037 -0.186 0.000 0.621 69 A CB -0.700 18.233 19.000 -0.112 0.000 0.841 69 A HN 0.548 nan 8.150 nan 0.000 0.446 70 E N -1.229 118.891 120.200 -0.134 0.000 2.585 70 E HA 0.306 4.656 4.350 -0.000 0.000 0.256 70 E C 0.797 177.321 176.600 -0.127 0.000 1.383 70 E CA -0.101 56.234 56.400 -0.109 0.000 1.029 70 E CB 0.271 29.927 29.700 -0.073 0.000 1.044 70 E HN 0.456 nan 8.360 nan 0.000 0.595 71 L N -0.729 120.443 121.223 -0.084 0.000 3.737 71 L HA -0.359 3.981 4.340 -0.000 0.000 0.370 71 L C 1.794 178.611 176.870 -0.087 0.000 0.709 71 L CA 2.915 57.719 54.840 -0.060 0.000 2.983 71 L CB -1.022 41.015 42.059 -0.037 0.000 0.704 71 L HN 0.978 nan 8.230 nan 0.000 0.728 72 R N -0.013 120.368 120.500 -0.199 0.000 2.210 72 R HA 0.264 4.604 4.340 -0.000 0.000 0.203 72 R C 2.026 178.234 176.300 -0.153 0.000 1.010 72 R CA 1.163 57.106 56.100 -0.261 0.000 1.008 72 R CB -0.022 29.903 30.300 -0.625 0.000 0.923 72 R HN 0.521 nan 8.270 nan 0.000 0.469 73 A N 1.523 124.267 122.820 -0.127 0.000 1.935 73 A HA -0.074 4.246 4.320 -0.000 0.000 0.214 73 A C 2.073 179.625 177.584 -0.054 0.000 1.178 73 A CA 0.843 52.830 52.037 -0.084 0.000 0.640 73 A CB -0.371 18.583 19.000 -0.077 0.000 0.825 73 A HN 0.442 nan 8.150 nan 0.000 0.447 74 R N -0.492 119.978 120.500 -0.049 0.000 2.237 74 R HA 0.140 4.480 4.340 -0.000 0.000 0.219 74 R C 1.153 177.442 176.300 -0.017 0.000 1.080 74 R CA 1.348 57.431 56.100 -0.028 0.000 0.995 74 R CB -0.444 29.843 30.300 -0.023 0.000 0.875 74 R HN 0.862 nan 8.270 nan 0.000 0.462 75 G N 0.721 109.509 108.800 -0.020 0.000 2.131 75 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.201 75 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.201 75 G C -0.314 174.597 174.900 0.018 0.000 1.000 75 G CA 0.139 45.238 45.100 -0.002 0.000 0.680 75 G HN 0.557 nan 8.290 nan 0.000 0.514 76 E N 0.566 120.779 120.200 0.022 0.000 2.345 76 E HA 0.577 4.927 4.350 -0.000 0.000 0.259 76 E C 1.941 178.597 176.600 0.092 0.000 1.117 76 E CA 0.018 56.447 56.400 0.049 0.000 0.913 76 E CB 0.498 30.226 29.700 0.047 0.000 1.057 76 E HN 0.380 nan 8.360 nan 0.000 0.432 77 K N 2.016 122.475 120.400 0.098 0.000 1.986 77 K HA -0.298 4.022 4.320 -0.000 0.000 0.230 77 K C 0.256 176.982 176.600 0.211 0.000 1.048 77 K CA 1.565 57.922 56.287 0.117 0.000 1.008 77 K CB -0.719 31.834 32.500 0.088 0.000 0.737 77 K HN 0.593 nan 8.250 nan 0.000 0.447 78 Y N 0.000 120.322 120.300 0.036 0.000 0.000 78 Y HA 0.000 4.550 4.550 -0.000 0.000 0.000 78 Y CA 0.000 58.124 58.100 0.040 0.000 0.000 78 Y CB 0.000 38.474 38.460 0.023 0.000 0.000 78 Y HN 0.000 nan 8.280 nan 0.000 0.000