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 3ofz_1_X DATA FIRST_RESID 1 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 1 S HA 0.000 nan 4.470 nan 0.000 0.000 1 S C 0.000 174.607 174.600 0.012 0.000 0.000 1 S CA 0.000 58.207 58.200 0.012 0.000 0.000 1 S CB 0.000 63.209 63.200 0.015 0.000 0.000 2 R N 1.638 122.143 120.500 0.007 0.000 2.842 2 R HA 0.186 4.526 4.340 -0.000 0.000 0.260 2 R C -0.499 175.808 176.300 0.011 0.000 1.495 2 R CA 0.150 56.252 56.100 0.004 0.000 1.024 2 R CB -0.469 29.831 30.300 -0.001 0.000 1.147 2 R HN 0.261 nan 8.270 nan 0.000 0.553 3 V N 2.193 122.116 119.914 0.016 0.000 2.686 3 V HA 0.082 4.202 4.120 -0.000 0.000 0.306 3 V C -0.262 175.850 176.094 0.029 0.000 1.065 3 V CA -1.160 61.152 62.300 0.021 0.000 0.894 3 V CB 2.312 34.148 31.823 0.022 0.000 1.004 3 V HN 0.697 nan 8.190 nan 0.000 0.424 4 C N 5.269 124.587 119.300 0.030 0.000 2.383 4 C HA 0.212 4.672 4.460 -0.000 0.000 0.350 4 C C 1.778 176.792 174.990 0.040 0.000 1.173 4 C CA -0.263 58.779 59.018 0.040 0.000 1.645 4 C CB -0.816 26.947 27.740 0.037 0.000 2.221 4 C HN 1.020 nan 8.230 nan 0.000 0.528 5 Q N 3.155 122.987 119.800 0.052 0.000 2.325 5 Q HA -0.189 4.151 4.340 -0.000 0.000 0.211 5 Q C 2.001 178.015 176.000 0.023 0.000 0.988 5 Q CA 1.797 57.628 55.803 0.047 0.000 0.887 5 Q CB -0.073 28.708 28.738 0.071 0.000 0.915 5 Q HN 0.880 nan 8.270 nan 0.000 0.440 6 V N -0.007 119.917 119.914 0.017 0.000 2.672 6 V HA -0.070 4.050 4.120 -0.000 0.000 0.242 6 V C 1.998 178.084 176.094 -0.014 0.000 1.059 6 V CA 1.885 64.175 62.300 -0.016 0.000 1.081 6 V CB 0.375 32.176 31.823 -0.036 0.000 0.752 6 V HN 0.523 nan 8.190 nan 0.000 0.472 7 T N -3.663 110.891 114.554 0.000 0.000 3.001 7 T HA 0.347 4.697 4.350 -0.000 0.000 0.251 7 T C 1.619 176.320 174.700 0.001 0.000 1.040 7 T CA 1.028 63.127 62.100 -0.002 0.000 0.985 7 T CB 0.572 69.442 68.868 0.003 0.000 1.011 7 T HN 1.530 nan 8.240 nan 0.000 0.509 8 G N 1.704 110.509 108.800 0.007 0.000 2.159 8 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.256 8 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.256 8 G C -0.049 174.857 174.900 0.011 0.000 0.977 8 G CA 0.074 45.180 45.100 0.009 0.000 0.652 8 G HN 0.660 nan 8.290 nan 0.000 0.531 9 K N 1.111 121.518 120.400 0.013 0.000 2.402 9 K HA 0.364 4.684 4.320 -0.000 0.000 0.285 9 K C 1.185 177.796 176.600 0.018 0.000 1.054 9 K CA 0.203 56.498 56.287 0.014 0.000 1.001 9 K CB 0.310 32.819 32.500 0.016 0.000 0.946 9 K HN 0.710 nan 8.250 nan 0.000 0.473 10 R N 2.987 123.498 120.500 0.019 0.000 2.981 10 R HA 0.556 4.896 4.340 -0.000 0.000 0.228 10 R C -2.611 173.709 176.300 0.033 0.000 1.421 10 R CA -2.096 54.017 56.100 0.023 0.000 1.073 10 R CB -0.350 29.962 30.300 0.020 0.000 1.568 10 R HN 0.228 nan 8.270 nan 0.000 0.514 11 P HA 0.164 nan 4.420 nan 0.000 0.281 11 P C -0.867 176.476 177.300 0.072 0.000 1.249 11 P CA -0.693 62.443 63.100 0.060 0.000 0.810 11 P CB 1.196 32.924 31.700 0.047 0.000 1.008 12 V N -1.674 118.314 119.914 0.123 0.000 3.046 12 V HA 0.893 5.013 4.120 -0.000 0.000 0.316 12 V C -0.389 175.826 176.094 0.202 0.000 1.104 12 V CA -0.834 61.546 62.300 0.132 0.000 1.006 12 V CB 1.621 33.500 31.823 0.094 0.000 1.058 12 V HN 0.656 nan 8.190 nan 0.000 0.440 13 T N -0.377 114.274 114.554 0.163 0.000 2.823 13 T HA 0.910 5.260 4.350 -0.000 0.000 0.279 13 T C 0.025 174.858 174.700 0.222 0.000 0.998 13 T CA 0.050 62.246 62.100 0.159 0.000 0.994 13 T CB 1.080 69.998 68.868 0.083 0.000 0.960 13 T HN 1.734 nan 8.240 nan 0.000 0.448 14 G N 1.946 110.902 108.800 0.259 0.000 2.682 14 G HA2 0.573 4.533 3.960 -0.000 0.000 0.290 14 G HA3 0.573 4.533 3.960 -0.000 0.000 0.290 14 G C -1.245 173.738 174.900 0.139 0.000 1.425 14 G CA -0.963 44.329 45.100 0.320 0.000 0.807 14 G HN 0.685 nan 8.290 nan 0.000 0.482 15 N N -0.683 118.094 118.700 0.129 0.000 2.491 15 N HA 0.285 5.025 4.740 -0.000 0.000 0.279 15 N C 0.356 175.883 175.510 0.028 0.000 1.236 15 N CA -0.626 52.457 53.050 0.055 0.000 0.982 15 N CB 1.312 39.831 38.487 0.053 0.000 1.194 15 N HN 0.389 nan 8.380 nan 0.000 0.582 16 N N 0.492 119.196 118.700 0.007 0.000 2.454 16 N HA 0.065 4.805 4.740 -0.000 0.000 0.177 16 N C -0.771 174.757 175.510 0.029 0.000 1.049 16 N CA 0.203 53.252 53.050 -0.002 0.000 0.887 16 N CB 0.151 38.623 38.487 -0.025 0.000 1.095 16 N HN 0.305 nan 8.380 nan 0.000 0.446 17 R N 0.885 121.405 120.500 0.034 0.000 1.972 17 R HA -0.108 4.232 4.340 -0.000 0.000 0.357 17 R C 0.109 176.445 176.300 0.060 0.000 1.200 17 R CA 0.111 56.237 56.100 0.043 0.000 1.089 17 R CB -2.708 27.618 30.300 0.044 0.000 3.139 17 R HN 0.422 nan 8.270 nan 0.000 0.492 18 S N 0.852 116.592 115.700 0.066 0.000 2.652 18 S HA 0.322 4.792 4.470 -0.000 0.000 0.267 18 S C 1.192 175.899 174.600 0.177 0.000 1.201 18 S CA -0.376 57.890 58.200 0.110 0.000 0.996 18 S CB 0.746 63.987 63.200 0.068 0.000 1.054 18 S HN 0.610 nan 8.310 nan 0.000 0.561 19 H N 0.838 119.911 119.070 0.004 0.000 2.319 19 H HA 0.090 4.646 4.556 -0.000 0.000 0.299 19 H C 2.252 177.583 175.328 0.005 0.000 1.092 19 H CA 1.948 57.999 56.048 0.005 0.000 1.302 19 H CB -1.063 28.701 29.762 0.004 0.000 1.373 19 H HN 0.767 nan 8.280 nan 0.000 0.497 20 A N 0.358 123.261 122.820 0.138 0.000 2.259 20 A HA 0.028 4.348 4.320 -0.000 0.000 0.212 20 A C 0.853 178.466 177.584 0.048 0.000 1.178 20 A CA 0.512 52.591 52.037 0.070 0.000 0.734 20 A CB -0.711 18.319 19.000 0.050 0.000 0.774 20 A HN 0.530 nan 8.150 nan 0.000 0.481 21 L N -1.034 120.220 121.223 0.052 0.000 3.512 21 L HA -0.164 4.175 4.340 -0.000 0.000 0.446 21 L C -1.023 175.865 176.870 0.030 0.000 1.290 21 L CA -0.270 54.590 54.840 0.034 0.000 0.871 21 L CB -1.725 40.346 42.059 0.020 0.000 1.767 21 L HN 0.449 nan 8.230 nan 0.000 0.855 22 N N 1.401 120.121 118.700 0.035 0.000 2.439 22 N HA 0.519 5.259 4.740 -0.000 0.000 0.249 22 N C 0.399 175.922 175.510 0.022 0.000 1.003 22 N CA 0.377 53.442 53.050 0.025 0.000 0.942 22 N CB 1.597 40.097 38.487 0.022 0.000 1.115 22 N HN 0.371 nan 8.380 nan 0.000 0.505 23 A N 2.378 125.209 122.820 0.019 0.000 2.545 23 A HA 0.293 4.612 4.320 -0.000 0.000 0.253 23 A C -0.012 177.578 177.584 0.011 0.000 1.074 23 A CA 0.296 52.344 52.037 0.018 0.000 0.760 23 A CB -0.276 18.735 19.000 0.018 0.000 1.005 23 A HN 0.529 nan 8.150 nan 0.000 0.506 24 T N 3.931 118.489 114.554 0.007 0.000 3.008 24 T HA 0.248 4.598 4.350 -0.000 0.000 0.328 24 T C -0.264 174.430 174.700 -0.011 0.000 1.020 24 T CA -0.919 61.179 62.100 -0.004 0.000 1.043 24 T CB 0.767 69.628 68.868 -0.012 0.000 1.010 24 T HN 0.629 nan 8.240 nan 0.000 0.466 25 K N 2.783 123.180 120.400 -0.005 0.000 2.542 25 K HA 0.193 4.513 4.320 -0.000 0.000 0.276 25 K C 0.707 177.289 176.600 -0.030 0.000 0.963 25 K CA 0.496 56.781 56.287 -0.004 0.000 0.975 25 K CB 0.597 33.099 32.500 0.003 0.000 0.901 25 K HN 0.908 nan 8.250 nan 0.000 0.506 26 R N 0.357 120.832 120.500 -0.042 0.000 3.217 26 R HA 0.494 4.834 4.340 -0.000 0.000 0.261 26 R C -1.140 175.103 176.300 -0.095 0.000 1.028 26 R CA -0.891 55.151 56.100 -0.097 0.000 0.895 26 R CB 0.894 31.085 30.300 -0.181 0.000 1.487 26 R HN 0.435 nan 8.270 nan 0.000 0.419 27 R N -0.267 120.129 120.500 -0.174 0.000 2.533 27 R HA 0.456 4.796 4.340 -0.000 0.000 0.288 27 R C -1.457 174.712 176.300 -0.218 0.000 1.039 27 R CA -0.583 55.460 56.100 -0.095 0.000 0.909 27 R CB 1.671 31.954 30.300 -0.029 0.000 1.195 27 R HN 0.332 nan 8.270 nan 0.000 0.438 28 F N 4.480 124.431 119.950 0.001 0.000 2.404 28 F HA 0.475 5.002 4.527 -0.000 0.000 0.345 28 F C 0.514 176.313 175.800 -0.002 0.000 1.110 28 F CA -0.765 57.236 58.000 0.001 0.000 1.130 28 F CB 0.922 39.924 39.000 0.002 0.000 1.129 28 F HN 0.223 nan 8.300 nan 0.000 0.500 29 L N 1.228 122.538 121.223 0.144 0.000 2.376 29 L HA 0.847 5.187 4.340 -0.000 0.000 0.258 29 L C -2.930 173.977 176.870 0.062 0.000 1.013 29 L CA -2.396 52.494 54.840 0.084 0.000 0.822 29 L CB 1.701 43.782 42.059 0.037 0.000 1.388 29 L HN 0.243 nan 8.230 nan 0.000 0.413 30 P HA 0.158 nan 4.420 nan 0.000 0.272 30 P C -0.900 176.398 177.300 -0.004 0.000 1.223 30 P CA -0.245 62.870 63.100 0.025 0.000 0.784 30 P CB 0.364 32.074 31.700 0.017 0.000 0.923 31 N N 2.116 120.820 118.700 0.008 0.000 2.605 31 N HA 0.111 4.851 4.740 -0.000 0.000 0.258 31 N C -0.875 174.582 175.510 -0.088 0.000 1.156 31 N CA 0.104 53.139 53.050 -0.024 0.000 1.008 31 N CB -0.872 37.666 38.487 0.085 0.000 1.354 31 N HN 0.196 nan 8.380 nan 0.000 0.509 32 L N 2.337 123.420 121.223 -0.234 0.000 2.416 32 L HA 0.361 4.701 4.340 -0.000 0.000 0.262 32 L C 1.441 177.983 176.870 -0.547 0.000 1.093 32 L CA -0.132 54.584 54.840 -0.205 0.000 0.801 32 L CB 0.947 42.943 42.059 -0.105 0.000 1.191 32 L HN 0.481 nan 8.230 nan 0.000 0.459 33 H N -1.133 117.965 119.070 0.047 0.000 3.640 33 H HA 0.060 4.616 4.556 -0.000 0.000 0.240 33 H C -0.031 175.322 175.328 0.042 0.000 1.003 33 H CA 0.813 56.885 56.048 0.041 0.000 1.082 33 H CB 0.481 30.267 29.762 0.039 0.000 1.327 33 H HN 0.627 nan 8.280 nan 0.000 0.692 34 S N 1.670 117.467 115.700 0.162 0.000 3.394 34 S HA -0.228 4.242 4.470 -0.000 0.000 0.490 34 S C -0.509 174.128 174.600 0.061 0.000 0.702 34 S CA 0.491 58.758 58.200 0.112 0.000 1.358 34 S CB -2.006 61.232 63.200 0.063 0.000 1.128 34 S HN 0.674 nan 8.310 nan 0.000 0.775 35 H N 3.562 122.546 119.070 -0.143 0.000 2.616 35 H HA 0.544 5.100 4.556 0.000 0.000 0.353 35 H C 0.247 175.232 175.328 -0.572 0.000 1.170 35 H CA -1.167 54.616 56.048 -0.442 0.000 1.212 35 H CB 1.374 30.679 29.762 -0.761 0.000 1.653 35 H HN 0.755 nan 8.280 nan 0.000 0.537 36 R N 3.528 123.346 120.500 -1.137 0.000 2.204 36 R HA 0.179 4.519 4.340 -0.000 0.000 0.341 36 R C -1.104 174.773 176.300 -0.705 0.000 1.035 36 R CA -0.440 55.197 56.100 -0.773 0.000 0.887 36 R CB -0.046 29.772 30.300 -0.804 0.000 1.114 36 R HN 0.242 nan 8.270 nan 0.000 0.473 37 F N 3.039 123.020 119.950 0.051 0.000 2.404 37 F HA 0.264 4.791 4.527 -0.000 0.000 0.339 37 F C 0.377 176.483 175.800 0.509 0.000 1.105 37 F CA -0.601 57.555 58.000 0.259 0.000 1.087 37 F CB 0.794 39.927 39.000 0.223 0.000 1.143 37 F HN 0.397 nan 8.300 nan 0.000 0.491 38 W N 4.766 126.423 121.300 0.594 0.000 2.316 38 W HA 0.430 5.090 4.660 -0.000 0.000 0.321 38 W C 0.170 176.866 176.519 0.296 0.000 1.203 38 W CA -0.666 57.017 57.345 0.564 0.000 1.214 38 W CB 1.671 31.426 29.460 0.491 0.000 1.169 38 W HN 0.493 nan 8.180 nan 0.000 0.561 39 V N 1.311 120.689 119.914 -0.894 0.000 3.151 39 V HA 0.070 4.190 4.120 -0.000 0.000 0.241 39 V C 1.372 176.978 176.094 -0.814 0.000 1.173 39 V CA 1.632 63.534 62.300 -0.664 0.000 1.154 39 V CB 0.099 31.681 31.823 -0.401 0.000 0.898 39 V HN 0.923 nan 8.190 nan 0.000 0.473 40 E N 1.074 120.424 120.200 -1.416 0.000 4.876 40 E HA -0.489 3.861 4.350 -0.000 0.000 0.174 40 E C 1.629 178.065 176.600 -0.274 0.000 1.304 40 E CA 1.982 58.072 56.400 -0.516 0.000 2.277 40 E CB -1.900 27.772 29.700 -0.047 0.000 1.860 40 E HN 0.821 nan 8.360 nan 0.000 0.382 41 S N -0.073 115.483 115.700 -0.240 0.000 2.488 41 S HA -0.201 4.269 4.470 -0.000 0.000 0.246 41 S C 1.167 175.679 174.600 -0.146 0.000 0.992 41 S CA 2.019 60.133 58.200 -0.143 0.000 0.963 41 S CB -0.158 62.972 63.200 -0.117 0.000 0.754 41 S HN 0.504 nan 8.310 nan 0.000 0.519 42 E N -0.949 119.103 120.200 -0.246 0.000 2.753 42 E HA 0.209 4.559 4.350 -0.000 0.000 0.218 42 E C -0.733 175.722 176.600 -0.242 0.000 0.956 42 E CA -0.328 55.958 56.400 -0.190 0.000 1.244 42 E CB 0.587 30.203 29.700 -0.139 0.000 1.114 42 E HN 0.198 nan 8.360 nan 0.000 0.530 43 K N 1.710 121.903 120.400 -0.344 0.000 4.116 43 K HA -0.229 4.091 4.320 -0.000 0.000 0.277 43 K C -0.556 175.975 176.600 -0.115 0.000 0.835 43 K CA 0.893 57.085 56.287 -0.159 0.000 0.740 43 K CB -0.875 31.673 32.500 0.080 0.000 1.714 43 K HN 0.285 nan 8.250 nan 0.000 0.433 44 R N 0.106 120.283 120.500 -0.539 0.000 2.829 44 R HA 0.309 4.649 4.340 -0.000 0.000 0.283 44 R C -1.477 174.795 176.300 -0.046 0.000 1.013 44 R CA -0.783 55.273 56.100 -0.074 0.000 0.848 44 R CB 0.634 30.911 30.300 -0.039 0.000 1.291 44 R HN 0.078 nan 8.270 nan 0.000 0.496 45 F N 2.902 123.024 119.950 0.286 0.000 2.308 45 F HA 0.287 4.814 4.527 -0.000 0.000 0.370 45 F C 0.350 176.250 175.800 0.166 0.000 1.100 45 F CA -1.059 57.105 58.000 0.274 0.000 1.108 45 F CB 1.857 41.012 39.000 0.259 0.000 1.293 45 F HN 0.201 nan 8.300 nan 0.000 0.478 46 V N 1.223 121.365 119.914 0.381 0.000 2.488 46 V HA 0.256 4.376 4.120 -0.000 0.000 0.277 46 V C 0.297 176.589 176.094 0.331 0.000 1.046 46 V CA -0.374 62.124 62.300 0.330 0.000 0.986 46 V CB 1.099 33.154 31.823 0.387 0.000 0.989 46 V HN 0.745 nan 8.190 nan 0.000 0.475 47 T N 6.666 121.363 114.554 0.238 0.000 3.336 47 T HA 0.470 4.820 4.350 -0.000 0.000 0.384 47 T C -0.115 174.693 174.700 0.181 0.000 1.704 47 T CA -0.428 61.759 62.100 0.145 0.000 1.334 47 T CB -0.776 68.114 68.868 0.036 0.000 1.131 47 T HN 0.589 nan 8.240 nan 0.000 0.684 48 L N 2.461 123.873 121.223 0.316 0.000 2.482 48 L HA 0.404 4.744 4.340 -0.000 0.000 0.273 48 L C 1.080 178.084 176.870 0.224 0.000 1.228 48 L CA -0.473 54.540 54.840 0.289 0.000 0.827 48 L CB 0.425 42.703 42.059 0.365 0.000 1.099 48 L HN 0.424 nan 8.230 nan 0.000 0.494 49 R N 1.448 122.049 120.500 0.169 0.000 2.215 49 R HA 0.523 4.863 4.340 -0.000 0.000 0.337 49 R C -1.476 174.911 176.300 0.146 0.000 1.010 49 R CA -0.342 55.837 56.100 0.132 0.000 0.871 49 R CB 0.852 31.202 30.300 0.084 0.000 1.134 49 R HN 0.418 nan 8.270 nan 0.000 0.477 50 V N 3.162 123.187 119.914 0.184 0.000 2.769 50 V HA 0.346 4.466 4.120 -0.000 0.000 0.312 50 V C -0.298 175.889 176.094 0.155 0.000 1.061 50 V CA -0.740 61.673 62.300 0.189 0.000 0.931 50 V CB 2.318 34.324 31.823 0.305 0.000 1.010 50 V HN 0.928 nan 8.190 nan 0.000 0.433 51 S N 3.397 119.166 115.700 0.116 0.000 2.537 51 S HA 0.705 5.175 4.470 -0.000 0.000 0.275 51 S C 0.211 174.890 174.600 0.131 0.000 1.272 51 S CA -0.120 58.143 58.200 0.105 0.000 1.050 51 S CB 1.325 64.562 63.200 0.062 0.000 0.961 51 S HN 1.501 nan 8.310 nan 0.000 0.496 52 A N 3.024 125.950 122.820 0.176 0.000 2.598 52 A HA 0.298 4.618 4.320 -0.000 0.000 0.239 52 A C 1.287 178.914 177.584 0.072 0.000 1.032 52 A CA 0.706 52.812 52.037 0.115 0.000 0.760 52 A CB -0.358 18.711 19.000 0.115 0.000 0.946 52 A HN 1.256 nan 8.150 nan 0.000 0.512 53 K N 0.711 121.139 120.400 0.046 0.000 4.642 53 K HA -0.187 4.133 4.320 -0.000 0.000 0.455 53 K C 1.518 178.131 176.600 0.021 0.000 0.346 53 K CA 2.192 58.496 56.287 0.027 0.000 1.970 53 K CB -1.864 30.651 32.500 0.025 0.000 0.543 53 K HN 1.409 nan 8.250 nan 0.000 0.546 54 G N 2.064 110.885 108.800 0.035 0.000 2.505 54 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.220 54 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.220 54 G C 1.729 176.643 174.900 0.023 0.000 1.145 54 G CA 1.761 46.877 45.100 0.028 0.000 0.761 54 G HN 0.412 nan 8.290 nan 0.000 0.571 55 M N -0.186 119.454 119.600 0.067 0.000 2.065 55 M HA -0.073 4.407 4.480 -0.000 0.000 0.259 55 M C 2.871 179.181 176.300 0.015 0.000 1.069 55 M CA 1.516 56.862 55.300 0.077 0.000 1.110 55 M CB -0.399 32.245 32.600 0.073 0.000 1.328 55 M HN 0.183 nan 8.290 nan 0.000 0.405 56 R N -0.364 120.142 120.500 0.009 0.000 2.127 56 R HA -0.117 4.223 4.340 -0.000 0.000 0.238 56 R C 2.043 178.331 176.300 -0.020 0.000 1.134 56 R CA 1.257 57.354 56.100 -0.004 0.000 0.975 56 R CB -0.701 29.598 30.300 -0.001 0.000 0.865 56 R HN 0.283 nan 8.270 nan 0.000 0.447 57 V N 1.016 120.914 119.914 -0.028 0.000 2.427 57 V HA -0.202 3.918 4.120 -0.000 0.000 0.248 57 V C 2.108 178.158 176.094 -0.074 0.000 1.051 57 V CA 1.407 63.680 62.300 -0.044 0.000 1.048 57 V CB -0.307 31.490 31.823 -0.043 0.000 0.666 57 V HN 0.172 nan 8.190 nan 0.000 0.456 58 I N 0.329 120.835 120.570 -0.107 0.000 2.315 58 I HA -0.175 3.994 4.170 -0.000 0.000 0.248 58 I C 1.923 177.977 176.117 -0.105 0.000 1.117 58 I CA 1.425 62.622 61.300 -0.172 0.000 1.404 58 I CB -0.342 37.451 38.000 -0.345 0.000 1.071 58 I HN 0.287 nan 8.210 nan 0.000 0.419 59 D N 0.025 120.392 120.400 -0.055 0.000 2.310 59 D HA -0.155 4.485 4.640 -0.000 0.000 0.212 59 D C 2.008 178.295 176.300 -0.022 0.000 0.965 59 D CA 0.771 54.760 54.000 -0.020 0.000 0.879 59 D CB 0.020 40.819 40.800 -0.001 0.000 0.921 59 D HN 0.366 nan 8.370 nan 0.000 0.510 60 K N 0.648 121.028 120.400 -0.033 0.000 2.267 60 K HA 0.062 4.382 4.320 -0.000 0.000 0.213 60 K C 1.670 178.248 176.600 -0.036 0.000 1.060 60 K CA 0.009 56.279 56.287 -0.028 0.000 0.935 60 K CB 0.333 32.818 32.500 -0.025 0.000 1.096 60 K HN -0.197 nan 8.250 nan 0.000 0.468 61 K N 0.341 120.711 120.400 -0.050 0.000 2.211 61 K HA -0.020 4.300 4.320 -0.000 0.000 0.203 61 K C 0.183 176.744 176.600 -0.065 0.000 1.050 61 K CA 0.896 57.149 56.287 -0.056 0.000 0.945 61 K CB -0.097 32.363 32.500 -0.066 0.000 0.732 61 K HN 0.536 nan 8.250 nan 0.000 0.451 62 G N 0.776 109.530 108.800 -0.076 0.000 3.039 62 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.686 62 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.686 62 G C 0.409 175.233 174.900 -0.126 0.000 1.066 62 G CA -0.432 44.620 45.100 -0.081 0.000 0.774 62 G HN 0.098 nan 8.290 nan 0.000 0.591 63 I N 0.767 121.248 120.570 -0.147 0.000 2.208 63 I HA -0.134 4.036 4.170 -0.000 0.000 0.245 63 I C 2.297 178.296 176.117 -0.196 0.000 1.097 63 I CA 1.461 62.630 61.300 -0.218 0.000 1.363 63 I CB -0.272 37.609 38.000 -0.198 0.000 1.051 63 I HN 0.529 nan 8.210 nan 0.000 0.413 64 D N 0.870 121.186 120.400 -0.141 0.000 2.221 64 D HA -0.134 4.506 4.640 -0.000 0.000 0.204 64 D C 2.218 178.441 176.300 -0.129 0.000 0.982 64 D CA 1.842 55.765 54.000 -0.128 0.000 0.857 64 D CB -0.084 40.663 40.800 -0.088 0.000 0.934 64 D HN 0.431 nan 8.370 nan 0.000 0.475 65 T N -0.265 114.217 114.554 -0.120 0.000 2.937 65 T HA -0.013 4.337 4.350 -0.000 0.000 0.260 65 T C 2.308 176.930 174.700 -0.130 0.000 1.051 65 T CA 0.289 62.327 62.100 -0.104 0.000 1.141 65 T CB -0.080 68.739 68.868 -0.082 0.000 0.879 65 T HN -0.024 nan 8.240 nan 0.000 0.459 66 V N 1.952 121.766 119.914 -0.167 0.000 2.453 66 V HA -0.013 4.107 4.120 -0.000 0.000 0.247 66 V C 2.460 178.408 176.094 -0.243 0.000 1.048 66 V CA 1.219 63.407 62.300 -0.187 0.000 1.049 66 V CB -0.759 30.932 31.823 -0.220 0.000 0.672 66 V HN 0.434 nan 8.190 nan 0.000 0.457 67 L N 0.220 121.238 121.223 -0.342 0.000 2.291 67 L HA -0.056 4.284 4.340 -0.000 0.000 0.214 67 L C 2.752 179.411 176.870 -0.352 0.000 1.120 67 L CA 1.114 55.606 54.840 -0.580 0.000 0.799 67 L CB -0.915 40.643 42.059 -0.835 0.000 0.925 67 L HN 0.368 nan 8.230 nan 0.000 0.446 68 A N 0.340 123.042 122.820 -0.197 0.000 1.883 68 A HA -0.170 4.150 4.320 -0.000 0.000 0.217 68 A C 1.319 178.860 177.584 -0.071 0.000 1.186 68 A CA 1.072 53.051 52.037 -0.097 0.000 0.624 68 A CB -0.382 18.573 19.000 -0.076 0.000 0.822 68 A HN 0.436 nan 8.150 nan 0.000 0.444 69 E N -1.137 119.010 120.200 -0.089 0.000 2.585 69 E HA 0.354 4.704 4.350 -0.000 0.000 0.256 69 E C 0.871 177.439 176.600 -0.054 0.000 1.383 69 E CA 0.078 56.443 56.400 -0.060 0.000 1.029 69 E CB 0.138 29.800 29.700 -0.064 0.000 1.044 69 E HN 0.341 nan 8.360 nan 0.000 0.595 70 L N -1.844 119.368 121.223 -0.017 0.000 3.572 70 L HA -0.492 3.848 4.340 -0.000 0.000 0.053 70 L C 2.191 179.106 176.870 0.075 0.000 4.349 70 L CA 2.008 56.866 54.840 0.030 0.000 0.629 70 L CB -1.542 40.537 42.059 0.033 0.000 3.504 70 L HN 0.587 nan 8.230 nan 0.000 0.812 71 R N 0.852 121.425 120.500 0.123 0.000 2.159 71 R HA -0.224 4.116 4.340 -0.000 0.000 0.249 71 R C 2.048 178.393 176.300 0.075 0.000 1.136 71 R CA 2.771 58.966 56.100 0.159 0.000 0.951 71 R CB -0.476 29.937 30.300 0.188 0.000 0.876 71 R HN 0.648 nan 8.270 nan 0.000 0.440 72 A N -0.254 122.590 122.820 0.040 0.000 2.167 72 A HA -0.025 4.295 4.320 -0.000 0.000 0.214 72 A C 2.014 179.609 177.584 0.018 0.000 1.151 72 A CA 1.075 53.125 52.037 0.022 0.000 0.735 72 A CB -0.331 18.673 19.000 0.006 0.000 0.802 72 A HN 0.482 nan 8.150 nan 0.000 0.467 73 R N -1.657 118.856 120.500 0.022 0.000 2.308 73 R HA 0.295 4.635 4.340 -0.000 0.000 0.202 73 R C 1.214 177.529 176.300 0.025 0.000 0.898 73 R CA 1.201 57.311 56.100 0.018 0.000 1.046 73 R CB 0.066 30.374 30.300 0.013 0.000 1.026 73 R HN 0.562 nan 8.270 nan 0.000 0.512 74 G N 0.385 109.206 108.800 0.036 0.000 2.278 74 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.210 74 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.210 74 G C -0.282 174.646 174.900 0.047 0.000 1.000 74 G CA -0.060 45.062 45.100 0.035 0.000 0.635 74 G HN 0.396 nan 8.290 nan 0.000 0.495 75 E N 1.311 121.548 120.200 0.061 0.000 2.442 75 E HA 0.242 4.592 4.350 -0.000 0.000 0.260 75 E C 1.517 178.179 176.600 0.104 0.000 1.148 75 E CA 0.629 57.075 56.400 0.077 0.000 0.976 75 E CB 0.476 30.226 29.700 0.083 0.000 0.967 75 E HN 0.633 nan 8.360 nan 0.000 0.454 76 K N 1.599 122.055 120.400 0.095 0.000 2.015 76 K HA -0.129 4.191 4.320 -0.000 0.000 0.215 76 K C 0.679 177.334 176.600 0.092 0.000 1.027 76 K CA 0.544 56.866 56.287 0.058 0.000 0.960 76 K CB -0.601 31.920 32.500 0.036 0.000 0.798 76 K HN 0.645 nan 8.250 nan 0.000 0.447 77 Y N 0.000 120.318 120.300 0.029 0.000 0.000 77 Y HA 0.000 4.550 4.550 0.000 0.000 0.000 77 Y CA 0.000 58.123 58.100 0.039 0.000 0.000 77 Y CB 0.000 38.479 38.460 0.032 0.000 0.000 77 Y HN 0.000 nan 8.280 nan 0.000 0.000