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 2wrk_1_T DATA FIRST_RESID 8 DATA SEQUENCE RNLSALKRHR QSLKRRLRNK AKKSAIKTLS KKAIQLAQEG KAEEALKIMR DATA SEQUENCE KAESLIDKAA KGSTLHKNAA ARRKSRLMRK VRQLLEAAGA PLIGGGLSA 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 8 R HA 0.000 nan 4.340 nan 0.000 0.208 8 R C 0.000 176.302 176.300 0.003 0.000 0.893 8 R CA 0.000 56.101 56.100 0.002 0.000 0.921 8 R CB 0.000 30.302 30.300 0.003 0.000 0.687 9 N N 0.339 119.041 118.700 0.004 0.000 2.455 9 N HA 0.493 5.233 4.740 0.000 0.000 0.278 9 N C -1.570 173.943 175.510 0.005 0.000 1.291 9 N CA -0.612 52.441 53.050 0.005 0.000 0.780 9 N CB 2.557 41.048 38.487 0.008 0.000 1.520 9 N HN -0.112 nan 8.380 nan 0.000 0.486 10 L N 0.774 122.001 121.223 0.006 0.000 2.439 10 L HA 0.332 4.672 4.340 0.000 0.000 0.270 10 L C -0.314 176.562 176.870 0.010 0.000 0.972 10 L CA -0.225 54.618 54.840 0.006 0.000 0.836 10 L CB 1.732 43.793 42.059 0.003 0.000 1.255 10 L HN 0.478 nan 8.230 nan 0.000 0.404 11 S N 4.138 119.844 115.700 0.010 0.000 4.027 11 S HA 0.279 4.749 4.470 0.000 0.000 0.188 11 S C 0.964 175.574 174.600 0.016 0.000 1.230 11 S CA 0.512 58.720 58.200 0.014 0.000 0.920 11 S CB -0.197 63.010 63.200 0.011 0.000 1.577 11 S HN 0.701 nan 8.310 nan 0.000 0.445 12 A N 0.873 123.704 122.820 0.019 0.000 2.456 12 A HA 0.316 4.636 4.320 0.000 0.000 0.237 12 A C 1.288 178.895 177.584 0.038 0.000 1.217 12 A CA -0.186 51.864 52.037 0.021 0.000 0.962 12 A CB -0.005 19.001 19.000 0.011 0.000 1.079 12 A HN 0.547 nan 8.150 nan 0.000 0.536 13 L N 0.247 121.498 121.223 0.046 0.000 2.275 13 L HA 0.052 4.392 4.340 0.000 0.000 0.215 13 L C 2.009 178.932 176.870 0.088 0.000 1.119 13 L CA 1.863 56.755 54.840 0.087 0.000 0.790 13 L CB -0.939 41.167 42.059 0.079 0.000 0.919 13 L HN 0.402 nan 8.230 nan 0.000 0.443 14 K N 0.104 120.534 120.400 0.051 0.000 2.218 14 K HA -0.186 4.134 4.320 0.000 0.000 0.205 14 K C 2.237 178.864 176.600 0.045 0.000 1.046 14 K CA 1.023 57.331 56.287 0.036 0.000 0.933 14 K CB 0.053 32.567 32.500 0.024 0.000 0.728 14 K HN 0.166 nan 8.250 nan 0.000 0.454 15 R N -0.547 119.989 120.500 0.059 0.000 2.153 15 R HA -0.062 4.278 4.340 0.000 0.000 0.218 15 R C 2.066 178.437 176.300 0.118 0.000 1.072 15 R CA 1.156 57.295 56.100 0.065 0.000 0.990 15 R CB -0.492 29.838 30.300 0.050 0.000 0.889 15 R HN 0.545 nan 8.270 nan 0.000 0.452 16 H N 0.246 119.318 119.070 0.003 0.000 2.317 16 H HA 0.043 4.599 4.556 -0.000 0.000 0.304 16 H C 1.917 177.247 175.328 0.002 0.000 1.067 16 H CA 0.888 56.938 56.048 0.003 0.000 1.352 16 H CB 0.379 30.142 29.762 0.002 0.000 1.398 16 H HN -0.006 nan 8.280 nan 0.000 0.510 17 R N 0.382 120.870 120.500 -0.019 0.000 2.133 17 R HA -0.241 4.099 4.340 0.000 0.000 0.245 17 R C 2.644 178.898 176.300 -0.077 0.000 1.137 17 R CA 2.477 58.516 56.100 -0.101 0.000 0.947 17 R CB -0.187 30.091 30.300 -0.036 0.000 0.865 17 R HN 0.575 nan 8.270 nan 0.000 0.437 18 Q N -0.587 119.202 119.800 -0.018 0.000 2.020 18 Q HA -0.172 4.168 4.340 0.000 0.000 0.202 18 Q C 2.234 178.232 176.000 -0.004 0.000 0.982 18 Q CA 1.667 57.466 55.803 -0.007 0.000 0.838 18 Q CB -0.283 28.463 28.738 0.013 0.000 0.899 18 Q HN 0.245 nan 8.270 nan 0.000 0.423 19 S N 0.563 116.281 115.700 0.030 0.000 2.399 19 S HA -0.222 4.248 4.470 0.000 0.000 0.235 19 S C 1.847 176.456 174.600 0.014 0.000 1.063 19 S CA 1.312 59.550 58.200 0.062 0.000 1.070 19 S CB -0.269 63.047 63.200 0.194 0.000 0.904 19 S HN 0.288 nan 8.310 nan 0.000 0.456 20 L N 0.507 121.690 121.223 -0.066 0.000 2.023 20 L HA -0.084 4.256 4.340 0.000 0.000 0.205 20 L C 2.719 179.560 176.870 -0.049 0.000 1.073 20 L CA 1.415 56.202 54.840 -0.088 0.000 0.745 20 L CB -0.539 41.409 42.059 -0.184 0.000 0.900 20 L HN 0.270 nan 8.230 nan 0.000 0.435 21 K N 0.246 120.617 120.400 -0.047 0.000 1.977 21 K HA -0.230 4.090 4.320 0.000 0.000 0.218 21 K C 2.161 178.751 176.600 -0.017 0.000 1.051 21 K CA 1.818 58.087 56.287 -0.030 0.000 0.953 21 K CB -0.340 32.145 32.500 -0.024 0.000 0.727 21 K HN 0.249 nan 8.250 nan 0.000 0.445 22 R N 0.632 121.127 120.500 -0.009 0.000 2.136 22 R HA -0.244 4.096 4.340 0.000 0.000 0.242 22 R C 2.540 178.839 176.300 -0.003 0.000 1.131 22 R CA 2.061 58.160 56.100 -0.002 0.000 0.937 22 R CB -0.693 29.611 30.300 0.007 0.000 0.863 22 R HN 0.304 nan 8.270 nan 0.000 0.435 23 R N 0.969 121.470 120.500 0.001 0.000 2.133 23 R HA -0.204 4.136 4.340 0.000 0.000 0.245 23 R C 2.277 178.574 176.300 -0.005 0.000 1.137 23 R CA 1.880 57.981 56.100 0.002 0.000 0.947 23 R CB -0.541 29.763 30.300 0.007 0.000 0.865 23 R HN 0.244 nan 8.270 nan 0.000 0.437 24 L N 1.302 122.519 121.223 -0.010 0.000 2.081 24 L HA -0.199 4.141 4.340 0.000 0.000 0.212 24 L C 2.403 179.266 176.870 -0.011 0.000 1.080 24 L CA 1.856 56.689 54.840 -0.012 0.000 0.754 24 L CB -0.922 41.127 42.059 -0.018 0.000 0.893 24 L HN 0.371 nan 8.230 nan 0.000 0.433 25 R N 0.353 120.846 120.500 -0.011 0.000 2.089 25 R HA -0.158 4.182 4.340 0.000 0.000 0.222 25 R C 2.013 178.305 176.300 -0.013 0.000 1.151 25 R CA 1.794 57.887 56.100 -0.012 0.000 0.908 25 R CB -0.421 29.872 30.300 -0.012 0.000 0.813 25 R HN 0.671 nan 8.270 nan 0.000 0.440 26 N N 0.611 119.302 118.700 -0.015 0.000 2.334 26 N HA -0.212 4.528 4.740 0.000 0.000 0.187 26 N C 1.621 177.121 175.510 -0.016 0.000 1.016 26 N CA 0.557 53.595 53.050 -0.020 0.000 0.879 26 N CB -0.171 38.302 38.487 -0.023 0.000 0.965 26 N HN 0.079 nan 8.380 nan 0.000 0.438 27 K N 1.389 121.783 120.400 -0.011 0.000 2.152 27 K HA -0.072 4.248 4.320 0.000 0.000 0.206 27 K C 1.925 178.520 176.600 -0.009 0.000 1.048 27 K CA 1.402 57.684 56.287 -0.008 0.000 0.933 27 K CB -0.292 32.204 32.500 -0.006 0.000 0.721 27 K HN 0.365 nan 8.250 nan 0.000 0.447 28 A N 1.886 124.699 122.820 -0.011 0.000 1.843 28 A HA -0.133 4.187 4.320 0.000 0.000 0.213 28 A C 1.895 179.471 177.584 -0.012 0.000 1.202 28 A CA 1.626 53.657 52.037 -0.011 0.000 0.607 28 A CB -0.451 18.542 19.000 -0.011 0.000 0.847 28 A HN 0.446 nan 8.150 nan 0.000 0.445 29 K N -0.298 120.093 120.400 -0.016 0.000 2.442 29 K HA -0.153 4.167 4.320 0.000 0.000 0.198 29 K C 1.671 178.260 176.600 -0.018 0.000 1.044 29 K CA 1.575 57.852 56.287 -0.018 0.000 0.948 29 K CB -0.096 32.390 32.500 -0.023 0.000 0.762 29 K HN 0.268 nan 8.250 nan 0.000 0.472 30 K N 2.235 122.625 120.400 -0.017 0.000 1.975 30 K HA -0.086 4.234 4.320 0.000 0.000 0.210 30 K C 2.173 178.766 176.600 -0.011 0.000 1.041 30 K CA 2.063 58.341 56.287 -0.015 0.000 0.942 30 K CB -0.474 32.019 32.500 -0.013 0.000 0.729 30 K HN 0.243 nan 8.250 nan 0.000 0.439 31 S N 0.064 115.759 115.700 -0.009 0.000 2.469 31 S HA -0.072 4.398 4.470 0.000 0.000 0.238 31 S C 1.980 176.576 174.600 -0.007 0.000 0.998 31 S CA 0.853 59.049 58.200 -0.007 0.000 0.957 31 S CB -0.485 62.712 63.200 -0.005 0.000 0.764 31 S HN 0.381 nan 8.310 nan 0.000 0.514 32 A N 2.831 125.646 122.820 -0.009 0.000 1.826 32 A HA 0.171 4.491 4.320 0.000 0.000 0.214 32 A C 2.167 179.746 177.584 -0.008 0.000 1.212 32 A CA 1.250 53.282 52.037 -0.008 0.000 0.605 32 A CB -0.963 18.031 19.000 -0.010 0.000 0.861 32 A HN 0.503 nan 8.150 nan 0.000 0.447 33 I N -0.031 120.533 120.570 -0.010 0.000 2.236 33 I HA -0.365 3.805 4.170 0.000 0.000 0.249 33 I C 2.390 178.503 176.117 -0.007 0.000 1.102 33 I CA 1.782 63.077 61.300 -0.009 0.000 1.365 33 I CB -0.556 37.437 38.000 -0.011 0.000 1.051 33 I HN 0.386 nan 8.210 nan 0.000 0.420 34 K N 0.786 121.182 120.400 -0.006 0.000 1.965 34 K HA -0.188 4.132 4.320 0.000 0.000 0.220 34 K C 2.177 178.775 176.600 -0.004 0.000 1.046 34 K CA 2.453 58.737 56.287 -0.005 0.000 0.974 34 K CB -0.882 31.615 32.500 -0.004 0.000 0.738 34 K HN 0.426 nan 8.250 nan 0.000 0.444 35 T N 1.601 116.153 114.554 -0.004 0.000 2.680 35 T HA -0.220 4.130 4.350 0.000 0.000 0.268 35 T C 1.863 176.561 174.700 -0.003 0.000 1.033 35 T CA 1.325 63.423 62.100 -0.003 0.000 1.152 35 T CB -0.449 68.417 68.868 -0.004 0.000 0.859 35 T HN 0.063 nan 8.240 nan 0.000 0.452 36 L N 1.150 122.370 121.223 -0.004 0.000 2.027 36 L HA -0.015 4.325 4.340 0.000 0.000 0.206 36 L C 2.701 179.569 176.870 -0.003 0.000 1.074 36 L CA 1.863 56.701 54.840 -0.004 0.000 0.745 36 L CB -1.418 40.638 42.059 -0.005 0.000 0.898 36 L HN 0.355 nan 8.230 nan 0.000 0.433 37 S N 0.113 115.811 115.700 -0.004 0.000 2.387 37 S HA -0.236 4.234 4.470 0.000 0.000 0.230 37 S C 1.799 176.398 174.600 -0.002 0.000 1.035 37 S CA 1.591 59.790 58.200 -0.003 0.000 1.014 37 S CB -0.066 63.132 63.200 -0.003 0.000 0.836 37 S HN 0.472 nan 8.310 nan 0.000 0.466 38 K N 1.199 121.597 120.400 -0.002 0.000 1.980 38 K HA -0.034 4.286 4.320 0.000 0.000 0.208 38 K C 2.205 178.804 176.600 -0.002 0.000 1.043 38 K CA 0.988 57.274 56.287 -0.002 0.000 0.938 38 K CB -0.275 32.224 32.500 -0.002 0.000 0.724 38 K HN 0.154 nan 8.250 nan 0.000 0.438 39 K N 0.903 121.301 120.400 -0.002 0.000 2.163 39 K HA -0.289 4.031 4.320 0.000 0.000 0.210 39 K C 1.963 178.562 176.600 -0.002 0.000 1.048 39 K CA 1.628 57.913 56.287 -0.002 0.000 0.928 39 K CB -0.142 32.356 32.500 -0.002 0.000 0.716 39 K HN 0.242 nan 8.250 nan 0.000 0.459 40 A N 1.694 124.513 122.820 -0.002 0.000 1.823 40 A HA -0.115 4.205 4.320 0.000 0.000 0.214 40 A C 2.098 179.681 177.584 -0.001 0.000 1.225 40 A CA 1.472 53.508 52.037 -0.001 0.000 0.604 40 A CB -0.889 18.110 19.000 -0.002 0.000 0.878 40 A HN 0.492 nan 8.150 nan 0.000 0.450 41 I N -1.584 118.985 120.570 -0.001 0.000 2.300 41 I HA -0.360 3.810 4.170 0.000 0.000 0.252 41 I C 2.334 178.451 176.117 -0.001 0.000 1.119 41 I CA 2.521 63.821 61.300 -0.001 0.000 1.384 41 I CB -0.766 37.234 38.000 -0.001 0.000 1.062 41 I HN 0.459 nan 8.210 nan 0.000 0.426 42 Q N 2.386 122.185 119.800 -0.001 0.000 1.956 42 Q HA -0.189 4.151 4.340 0.000 0.000 0.208 42 Q C 2.110 178.110 176.000 -0.001 0.000 0.998 42 Q CA 2.518 58.321 55.803 -0.001 0.000 0.855 42 Q CB -0.816 27.921 28.738 -0.001 0.000 0.928 42 Q HN 0.687 nan 8.270 nan 0.000 0.418 43 L N 0.237 121.460 121.223 -0.001 0.000 1.956 43 L HA -0.230 4.110 4.340 0.000 0.000 0.216 43 L C 2.544 179.414 176.870 -0.001 0.000 1.073 43 L CA 1.399 56.238 54.840 -0.001 0.000 0.762 43 L CB -1.421 40.638 42.059 -0.001 0.000 0.889 43 L HN 0.434 nan 8.230 nan 0.000 0.433 44 A N -0.331 122.488 122.820 -0.001 0.000 1.969 44 A HA -0.353 3.967 4.320 0.000 0.000 0.223 44 A C 2.332 179.916 177.584 -0.000 0.000 1.218 44 A CA 2.659 54.696 52.037 -0.000 0.000 0.667 44 A CB -0.798 18.201 19.000 -0.000 0.000 0.826 44 A HN 0.640 nan 8.150 nan 0.000 0.472 45 Q N -0.438 119.362 119.800 -0.000 0.000 2.163 45 Q HA -0.121 4.219 4.340 0.000 0.000 0.198 45 Q C 1.915 177.915 176.000 -0.000 0.000 0.954 45 Q CA 1.791 57.594 55.803 -0.000 0.000 0.851 45 Q CB -0.347 28.391 28.738 -0.000 0.000 0.928 45 Q HN 0.811 nan 8.270 nan 0.000 0.459 46 E N -0.859 119.341 120.200 -0.000 0.000 2.265 46 E HA -0.133 4.217 4.350 0.000 0.000 0.196 46 E C 0.619 177.218 176.600 -0.000 0.000 0.996 46 E CA 1.009 57.409 56.400 -0.000 0.000 0.832 46 E CB -0.044 29.656 29.700 -0.000 0.000 0.756 46 E HN 0.644 nan 8.360 nan 0.000 0.491 47 G N 0.503 109.302 108.800 -0.000 0.000 2.316 47 G HA2 -0.189 3.771 3.960 0.000 0.000 0.203 47 G HA3 -0.189 3.771 3.960 0.000 0.000 0.203 47 G C 0.359 175.259 174.900 -0.000 0.000 0.999 47 G CA 0.043 45.143 45.100 -0.000 0.000 0.649 47 G HN 0.060 nan 8.290 nan 0.000 0.489 48 K N 2.079 122.479 120.400 -0.000 0.000 3.443 48 K HA 0.353 4.673 4.320 0.000 0.000 0.290 48 K C 2.066 178.665 176.600 -0.000 0.000 0.785 48 K CA 0.924 57.211 56.287 -0.000 0.000 1.004 48 K CB -0.825 31.674 32.500 -0.001 0.000 1.084 48 K HN 0.892 nan 8.250 nan 0.000 0.366 49 A N 2.196 125.016 122.820 -0.000 0.000 1.883 49 A HA -0.403 3.917 4.320 0.000 0.000 0.269 49 A C 2.244 179.828 177.584 -0.000 0.000 2.559 49 A CA 2.753 54.790 52.037 -0.000 0.000 0.908 49 A CB -0.703 18.297 19.000 -0.000 0.000 0.807 49 A HN 0.712 nan 8.150 nan 0.000 0.505 50 E N -0.037 120.163 120.200 -0.000 0.000 2.028 50 E HA -0.191 4.159 4.350 0.000 0.000 0.190 50 E C 1.883 178.482 176.600 -0.001 0.000 0.984 50 E CA 1.220 57.620 56.400 -0.000 0.000 0.800 50 E CB -0.636 29.064 29.700 -0.000 0.000 0.758 50 E HN 0.853 nan 8.360 nan 0.000 0.448 51 E N 1.111 121.311 120.200 -0.001 0.000 2.396 51 E HA -0.182 4.168 4.350 0.000 0.000 0.200 51 E C 1.829 178.429 176.600 -0.001 0.000 1.023 51 E CA 1.036 57.435 56.400 -0.001 0.000 0.857 51 E CB -0.051 29.648 29.700 -0.001 0.000 0.775 51 E HN 0.387 nan 8.360 nan 0.000 0.525 52 A N 1.706 124.525 122.820 -0.001 0.000 1.850 52 A HA 0.043 4.363 4.320 0.000 0.000 0.212 52 A C 2.241 179.824 177.584 -0.001 0.000 1.208 52 A CA 0.721 52.758 52.037 -0.001 0.000 0.609 52 A CB -0.658 18.342 19.000 -0.001 0.000 0.860 52 A HN 0.260 nan 8.150 nan 0.000 0.448 53 L N -0.071 121.151 121.223 -0.001 0.000 2.137 53 L HA -0.293 4.047 4.340 0.000 0.000 0.213 53 L C 2.604 179.473 176.870 -0.001 0.000 1.085 53 L CA 2.043 56.883 54.840 -0.001 0.000 0.760 53 L CB -0.510 41.549 42.059 -0.001 0.000 0.893 53 L HN 0.511 nan 8.230 nan 0.000 0.434 54 K N 0.629 121.029 120.400 -0.001 0.000 1.969 54 K HA -0.228 4.092 4.320 0.000 0.000 0.216 54 K C 2.114 178.713 176.600 -0.002 0.000 1.048 54 K CA 1.725 58.011 56.287 -0.001 0.000 0.948 54 K CB -0.050 32.450 32.500 -0.001 0.000 0.726 54 K HN 0.100 nan 8.250 nan 0.000 0.442 55 I N 1.631 122.200 120.570 -0.002 0.000 2.145 55 I HA -0.353 3.817 4.170 0.000 0.000 0.244 55 I C 2.606 178.721 176.117 -0.002 0.000 1.075 55 I CA 1.551 62.849 61.300 -0.002 0.000 1.332 55 I CB -1.239 36.760 38.000 -0.002 0.000 1.033 55 I HN 0.524 nan 8.210 nan 0.000 0.410 56 M N 0.461 120.060 119.600 -0.002 0.000 2.144 56 M HA -0.267 4.213 4.480 0.000 0.000 0.260 56 M C 2.459 178.758 176.300 -0.002 0.000 1.067 56 M CA 1.782 57.081 55.300 -0.002 0.000 1.095 56 M CB -0.321 32.278 32.600 -0.001 0.000 1.365 56 M HN 0.144 nan 8.290 nan 0.000 0.406 57 R N 0.121 120.620 120.500 -0.002 0.000 2.092 57 R HA -0.192 4.148 4.340 0.000 0.000 0.231 57 R C 2.156 178.455 176.300 -0.002 0.000 1.119 57 R CA 1.759 57.858 56.100 -0.002 0.000 0.970 57 R CB -0.050 30.249 30.300 -0.001 0.000 0.864 57 R HN 0.211 nan 8.270 nan 0.000 0.440 58 K N 0.410 120.809 120.400 -0.003 0.000 1.991 58 K HA 0.010 4.330 4.320 0.000 0.000 0.207 58 K C 1.773 178.370 176.600 -0.004 0.000 1.045 58 K CA 1.727 58.012 56.287 -0.004 0.000 0.937 58 K CB -0.559 31.939 32.500 -0.004 0.000 0.720 58 K HN 0.160 nan 8.250 nan 0.000 0.438 59 A N 1.253 124.071 122.820 -0.004 0.000 1.881 59 A HA -0.364 3.956 4.320 0.000 0.000 0.219 59 A C 2.201 179.782 177.584 -0.005 0.000 1.215 59 A CA 2.558 54.592 52.037 -0.005 0.000 0.648 59 A CB -1.210 17.787 19.000 -0.004 0.000 0.832 59 A HN 0.685 nan 8.150 nan 0.000 0.455 60 E N -0.504 119.694 120.200 -0.004 0.000 2.086 60 E HA -0.280 4.070 4.350 0.000 0.000 0.205 60 E C 2.198 178.795 176.600 -0.005 0.000 1.027 60 E CA 1.939 58.337 56.400 -0.004 0.000 0.830 60 E CB -0.318 29.381 29.700 -0.002 0.000 0.751 60 E HN 0.595 nan 8.360 nan 0.000 0.456 61 S N 0.057 115.754 115.700 -0.005 0.000 2.398 61 S HA -0.214 4.256 4.470 0.000 0.000 0.220 61 S C 2.080 176.675 174.600 -0.009 0.000 1.038 61 S CA 1.810 60.007 58.200 -0.006 0.000 1.080 61 S CB -0.644 62.553 63.200 -0.005 0.000 1.039 61 S HN 0.423 nan 8.310 nan 0.000 0.419 62 L N 0.873 122.091 121.223 -0.010 0.000 2.230 62 L HA -0.216 4.124 4.340 0.000 0.000 0.217 62 L C 2.239 179.098 176.870 -0.017 0.000 1.090 62 L CA 1.319 56.151 54.840 -0.013 0.000 0.771 62 L CB -0.615 41.437 42.059 -0.012 0.000 0.892 62 L HN 0.459 nan 8.230 nan 0.000 0.438 63 I N -0.425 120.136 120.570 -0.015 0.000 2.201 63 I HA -0.247 3.923 4.170 0.000 0.000 0.233 63 I C 1.867 177.971 176.117 -0.021 0.000 1.067 63 I CA 1.527 62.816 61.300 -0.018 0.000 1.354 63 I CB -0.365 37.628 38.000 -0.011 0.000 1.108 63 I HN 0.123 nan 8.210 nan 0.000 0.411 64 D N 0.897 121.289 120.400 -0.013 0.000 2.271 64 D HA -0.178 4.462 4.640 0.000 0.000 0.207 64 D C 2.093 178.382 176.300 -0.018 0.000 0.983 64 D CA 0.862 54.856 54.000 -0.011 0.000 0.878 64 D CB 0.062 40.860 40.800 -0.003 0.000 0.920 64 D HN 0.143 nan 8.370 nan 0.000 0.479 65 K N 0.265 120.653 120.400 -0.020 0.000 2.025 65 K HA 0.004 4.324 4.320 0.000 0.000 0.207 65 K C 2.093 178.670 176.600 -0.040 0.000 1.049 65 K CA 1.019 57.292 56.287 -0.023 0.000 0.933 65 K CB -0.358 32.131 32.500 -0.019 0.000 0.714 65 K HN 0.134 nan 8.250 nan 0.000 0.438 66 A N 1.238 124.029 122.820 -0.049 0.000 2.015 66 A HA -0.019 4.301 4.320 0.000 0.000 0.219 66 A C 2.293 179.799 177.584 -0.130 0.000 1.163 66 A CA 1.625 53.617 52.037 -0.075 0.000 0.646 66 A CB -0.406 18.555 19.000 -0.063 0.000 0.806 66 A HN 0.303 nan 8.150 nan 0.000 0.448 67 A N 0.122 122.874 122.820 -0.112 0.000 1.978 67 A HA -0.171 4.149 4.320 0.000 0.000 0.220 67 A C 2.057 179.526 177.584 -0.190 0.000 1.170 67 A CA 1.765 53.709 52.037 -0.155 0.000 0.636 67 A CB -0.385 18.590 19.000 -0.043 0.000 0.810 67 A HN 0.560 nan 8.150 nan 0.000 0.448 68 K N -0.396 119.950 120.400 -0.090 0.000 1.987 68 K HA -0.121 4.199 4.320 0.000 0.000 0.216 68 K C 1.892 178.467 176.600 -0.042 0.000 1.051 68 K CA 1.212 57.482 56.287 -0.029 0.000 0.942 68 K CB -0.685 31.807 32.500 -0.015 0.000 0.722 68 K HN 0.464 nan 8.250 nan 0.000 0.444 69 G N -0.006 108.738 108.800 -0.094 0.000 2.572 69 G HA2 -0.128 3.832 3.960 0.000 0.000 0.144 69 G HA3 -0.128 3.832 3.960 0.000 0.000 0.144 69 G C 0.763 175.593 174.900 -0.118 0.000 1.747 69 G CA 0.458 45.519 45.100 -0.066 0.000 1.007 69 G HN 0.276 nan 8.290 nan 0.000 0.452 70 S N -1.078 114.565 115.700 -0.096 0.000 2.701 70 S HA 0.164 4.635 4.470 0.000 0.000 0.242 70 S C 1.907 176.448 174.600 -0.099 0.000 1.025 70 S CA 0.341 58.528 58.200 -0.023 0.000 1.016 70 S CB 0.607 63.861 63.200 0.090 0.000 0.977 70 S HN 0.477 nan 8.310 nan 0.000 0.546 71 T N 2.860 117.317 114.554 -0.161 0.000 2.542 71 T HA 0.102 4.452 4.350 0.000 0.000 0.257 71 T C 0.881 175.513 174.700 -0.113 0.000 1.111 71 T CA 1.012 63.049 62.100 -0.104 0.000 1.203 71 T CB -0.148 68.664 68.868 -0.094 0.000 0.866 71 T HN 0.206 nan 8.240 nan 0.000 0.399 72 L N -0.789 120.329 121.223 -0.175 0.000 2.492 72 L HA 0.539 4.879 4.340 0.000 0.000 0.263 72 L C 0.307 177.048 176.870 -0.214 0.000 1.062 72 L CA -0.978 53.796 54.840 -0.110 0.000 0.817 72 L CB 1.044 43.060 42.059 -0.072 0.000 1.441 72 L HN 0.388 nan 8.230 nan 0.000 0.493 73 H N -1.429 117.642 119.070 0.002 0.000 3.012 73 H HA 0.184 4.740 4.556 0.000 0.000 0.258 73 H C -0.564 174.765 175.328 0.001 0.000 1.530 73 H CA -0.658 55.391 56.048 0.002 0.000 1.187 73 H CB 0.690 30.453 29.762 0.002 0.000 1.907 73 H HN 0.392 nan 8.280 nan 0.000 0.695 74 K N 0.469 120.987 120.400 0.196 0.000 2.258 74 K HA -0.307 4.013 4.320 0.000 0.000 0.100 74 K C 0.807 177.445 176.600 0.063 0.000 1.153 74 K CA 1.761 58.097 56.287 0.083 0.000 0.617 74 K CB -1.301 31.227 32.500 0.047 0.000 0.467 74 K HN 0.686 nan 8.250 nan 0.000 1.045 75 N N 1.805 120.530 118.700 0.041 0.000 2.515 75 N HA 0.046 4.786 4.740 0.000 0.000 0.185 75 N C 1.746 177.273 175.510 0.028 0.000 1.109 75 N CA 0.660 53.727 53.050 0.029 0.000 0.903 75 N CB -0.072 38.427 38.487 0.020 0.000 0.969 75 N HN 0.544 nan 8.380 nan 0.000 0.450 76 A N 1.848 124.692 122.820 0.039 0.000 1.903 76 A HA -0.207 4.113 4.320 0.000 0.000 0.219 76 A C 2.388 179.982 177.584 0.016 0.000 1.191 76 A CA 2.102 54.157 52.037 0.029 0.000 0.638 76 A CB -0.750 18.273 19.000 0.039 0.000 0.823 76 A HN 0.360 nan 8.150 nan 0.000 0.451 77 A N -0.600 122.230 122.820 0.016 0.000 1.819 77 A HA 0.233 4.553 4.320 0.000 0.000 0.215 77 A C 2.587 180.177 177.584 0.009 0.000 1.226 77 A CA 2.380 54.421 52.037 0.006 0.000 0.608 77 A CB -1.531 17.472 19.000 0.005 0.000 0.877 77 A HN 1.438 nan 8.150 nan 0.000 0.452 78 A N -0.345 122.483 122.820 0.013 0.000 1.969 78 A HA -0.351 3.969 4.320 0.000 0.000 0.223 78 A C 2.245 179.835 177.584 0.009 0.000 1.218 78 A CA 2.701 54.745 52.037 0.011 0.000 0.667 78 A CB -0.701 18.307 19.000 0.014 0.000 0.826 78 A HN 0.633 nan 8.150 nan 0.000 0.472 79 R N -0.874 119.632 120.500 0.010 0.000 2.075 79 R HA -0.124 4.216 4.340 0.000 0.000 0.230 79 R C 2.465 178.768 176.300 0.006 0.000 1.140 79 R CA 1.616 57.721 56.100 0.008 0.000 0.928 79 R CB -0.321 29.985 30.300 0.010 0.000 0.834 79 R HN 0.543 nan 8.270 nan 0.000 0.429 80 R N 0.417 120.920 120.500 0.005 0.000 2.133 80 R HA -0.194 4.146 4.340 0.000 0.000 0.247 80 R C 2.344 178.645 176.300 0.002 0.000 1.151 80 R CA 2.214 58.315 56.100 0.002 0.000 0.971 80 R CB -0.149 30.151 30.300 0.000 0.000 0.866 80 R HN 0.282 nan 8.270 nan 0.000 0.447 81 K N 0.055 120.456 120.400 0.002 0.000 1.984 81 K HA -0.089 4.231 4.320 0.000 0.000 0.209 81 K C 2.135 178.737 176.600 0.002 0.000 1.046 81 K CA 1.708 57.997 56.287 0.002 0.000 0.934 81 K CB -0.207 32.294 32.500 0.002 0.000 0.717 81 K HN 0.179 nan 8.250 nan 0.000 0.438 82 S N 1.055 116.757 115.700 0.003 0.000 2.520 82 S HA -0.161 4.309 4.470 0.000 0.000 0.249 82 S C 1.719 176.320 174.600 0.003 0.000 0.983 82 S CA 1.073 59.275 58.200 0.003 0.000 0.958 82 S CB -0.276 62.926 63.200 0.004 0.000 0.750 82 S HN 0.245 nan 8.310 nan 0.000 0.527 83 R N -0.947 119.554 120.500 0.002 0.000 2.191 83 R HA 0.324 4.664 4.340 0.000 0.000 0.196 83 R C 2.011 178.312 176.300 0.001 0.000 0.991 83 R CA 0.128 56.229 56.100 0.002 0.000 1.075 83 R CB -0.389 29.912 30.300 0.002 0.000 1.040 83 R HN 0.276 nan 8.270 nan 0.000 0.526 84 L N 2.070 123.293 121.223 0.001 0.000 1.950 84 L HA -0.053 4.287 4.340 0.000 0.000 0.210 84 L C 1.765 178.636 176.870 0.000 0.000 1.079 84 L CA 1.928 56.769 54.840 0.000 0.000 0.754 84 L CB -0.789 41.270 42.059 -0.000 0.000 0.889 84 L HN 0.179 nan 8.230 nan 0.000 0.433 85 M N -1.105 118.496 119.600 0.000 0.000 2.964 85 M HA 0.044 4.524 4.480 0.000 0.000 0.195 85 M C 1.360 177.660 176.300 0.001 0.000 1.214 85 M CA 0.881 56.182 55.300 0.001 0.000 1.151 85 M CB -0.400 32.200 32.600 0.001 0.000 1.747 85 M HN 0.257 nan 8.290 nan 0.000 0.438 86 R N 0.674 121.175 120.500 0.001 0.000 2.191 86 R HA 0.124 4.464 4.340 0.000 0.000 0.187 86 R C 1.875 178.176 176.300 0.001 0.000 1.078 86 R CA 0.168 56.268 56.100 0.001 0.000 1.139 86 R CB 0.169 30.470 30.300 0.001 0.000 1.120 86 R HN 0.204 nan 8.270 nan 0.000 0.536 87 K N 0.639 121.040 120.400 0.001 0.000 2.103 87 K HA 0.029 4.349 4.320 0.000 0.000 0.204 87 K C 1.785 178.385 176.600 0.000 0.000 1.052 87 K CA 1.302 57.590 56.287 0.001 0.000 0.945 87 K CB -0.346 32.154 32.500 0.000 0.000 0.722 87 K HN 0.078 nan 8.250 nan 0.000 0.443 88 V N 0.868 120.782 119.914 0.000 0.000 2.255 88 V HA -0.271 3.849 4.120 0.000 0.000 0.247 88 V C 2.508 178.602 176.094 0.000 0.000 1.051 88 V CA 2.334 64.634 62.300 0.000 0.000 1.018 88 V CB -0.478 31.345 31.823 -0.000 0.000 0.641 88 V HN 0.399 nan 8.190 nan 0.000 0.445 89 R N -0.083 120.417 120.500 0.000 0.000 2.152 89 R HA -0.146 4.194 4.340 0.000 0.000 0.232 89 R C 1.653 177.953 176.300 0.000 0.000 1.117 89 R CA 1.283 57.383 56.100 0.000 0.000 0.981 89 R CB -0.091 30.210 30.300 0.001 0.000 0.870 89 R HN 0.592 nan 8.270 nan 0.000 0.451 90 Q N 0.006 119.806 119.800 0.000 0.000 2.412 90 Q HA 0.140 4.480 4.340 0.000 0.000 0.298 90 Q C 0.300 176.301 176.000 0.000 0.000 0.938 90 Q CA -0.000 55.803 55.803 0.000 0.000 0.968 90 Q CB 0.659 29.397 28.738 0.001 0.000 1.187 90 Q HN 0.387 nan 8.270 nan 0.000 0.421 91 L N -1.979 119.244 121.223 0.000 0.000 3.927 91 L HA 0.066 4.406 4.340 0.000 0.000 0.388 91 L C 1.144 178.014 176.870 0.000 0.000 1.022 91 L CA 0.168 55.008 54.840 0.000 0.000 1.497 91 L CB 0.404 42.463 42.059 0.000 0.000 2.031 91 L HN 0.227 nan 8.230 nan 0.000 0.625 92 L N 1.227 122.450 121.223 0.000 0.000 2.492 92 L HA -0.000 4.340 4.340 0.000 0.000 0.223 92 L C 2.156 179.026 176.870 0.000 0.000 1.132 92 L CA 0.526 55.366 54.840 0.000 0.000 0.850 92 L CB -0.111 41.948 42.059 0.000 0.000 0.966 92 L HN 0.309 nan 8.230 nan 0.000 0.454 93 E N 1.198 121.398 120.200 0.000 0.000 2.489 93 E HA -0.026 4.324 4.350 0.000 0.000 0.193 93 E C 1.085 177.685 176.600 0.000 0.000 1.057 93 E CA 0.440 56.840 56.400 0.000 0.000 0.866 93 E CB 0.181 29.882 29.700 0.000 0.000 0.916 93 E HN 0.235 nan 8.360 nan 0.000 0.500 94 A N 1.338 124.158 122.820 0.000 0.000 2.543 94 A HA 0.531 4.851 4.320 0.000 0.000 0.258 94 A C 0.710 178.294 177.584 0.000 0.000 1.391 94 A CA 0.373 52.410 52.037 0.000 0.000 1.066 94 A CB -1.065 17.935 19.000 0.000 0.000 0.972 94 A HN 0.772 nan 8.150 nan 0.000 0.560 95 A N -2.024 120.796 122.820 0.000 0.000 2.102 95 A HA 0.205 4.525 4.320 0.000 0.000 0.249 95 A C 1.007 178.591 177.584 0.000 0.000 1.348 95 A CA 0.889 52.926 52.037 0.000 0.000 0.694 95 A CB -1.321 17.679 19.000 0.000 0.000 1.175 95 A HN 1.956 nan 8.150 nan 0.000 0.287 96 G N -0.060 108.740 108.800 0.000 0.000 2.540 96 G HA2 0.707 4.667 3.960 0.000 0.000 0.163 96 G HA3 0.707 4.667 3.960 0.000 0.000 0.163 96 G C 0.854 175.754 174.900 0.000 0.000 1.501 96 G CA 1.775 46.875 45.100 -0.000 0.000 0.715 96 G HN 2.768 nan 8.290 nan 0.000 1.086 97 A N 1.055 123.875 122.820 0.000 0.000 1.442 97 A HA 0.091 4.411 4.320 0.000 0.000 0.185 97 A C -1.698 175.886 177.584 0.000 0.000 1.221 97 A CA 0.345 52.383 52.037 0.000 0.000 0.594 97 A CB -1.200 17.800 19.000 0.000 0.000 1.144 97 A HN 0.503 nan 8.150 nan 0.000 0.160 98 P HA 0.075 nan 4.420 nan 0.000 0.247 98 P C 1.106 178.406 177.300 0.000 0.000 1.147 98 P CA 0.438 63.538 63.100 0.000 0.000 0.964 98 P CB 0.015 31.715 31.700 0.000 0.000 0.944 99 L N 3.892 125.115 121.223 -0.000 0.000 1.915 99 L HA -0.092 4.248 4.340 0.000 0.000 0.240 99 L C 1.774 178.644 176.870 -0.000 0.000 1.054 99 L CA 0.125 54.965 54.840 -0.000 0.000 1.524 99 L CB -0.907 41.151 42.059 -0.000 0.000 1.281 99 L HN 0.171 nan 8.230 nan 0.000 0.686 100 I N 0.494 121.064 120.570 -0.000 0.000 3.185 100 I HA -0.105 4.065 4.170 0.000 0.000 0.300 100 I C 1.088 177.205 176.117 -0.000 0.000 1.245 100 I CA 0.443 61.743 61.300 -0.000 0.000 1.413 100 I CB 0.498 38.498 38.000 -0.000 0.000 1.324 100 I HN 0.357 nan 8.210 nan 0.000 0.588 101 G N 6.632 115.432 108.800 -0.000 0.000 3.090 101 G HA2 0.372 4.332 3.960 0.000 0.000 0.259 101 G HA3 0.372 4.332 3.960 0.000 0.000 0.259 101 G C 0.563 175.463 174.900 -0.000 0.000 0.797 101 G CA 0.056 45.156 45.100 -0.000 0.000 2.032 101 G HN 1.025 nan 8.290 nan 0.000 0.614 102 G N 0.449 109.249 108.800 -0.000 0.000 2.529 102 G HA2 0.383 4.343 3.960 0.000 0.000 0.277 102 G HA3 0.383 4.343 3.960 0.000 0.000 0.277 102 G C 1.362 176.262 174.900 -0.000 0.000 1.383 102 G CA 0.091 45.191 45.100 -0.000 0.000 1.050 102 G HN 0.437 nan 8.290 nan 0.000 0.526 103 G N -0.660 108.140 108.800 -0.000 0.000 2.639 103 G HA2 -0.149 3.811 3.960 0.000 0.000 0.216 103 G HA3 -0.149 3.811 3.960 0.000 0.000 0.216 103 G C 1.096 175.996 174.900 0.000 0.000 1.267 103 G CA 0.584 45.684 45.100 0.000 0.000 0.801 103 G HN 0.828 nan 8.290 nan 0.000 0.592 104 L N 2.201 123.424 121.223 0.000 0.000 2.837 104 L HA -0.002 4.338 4.340 0.000 0.000 0.300 104 L C 0.791 177.661 176.870 0.001 0.000 1.211 104 L CA 0.029 54.870 54.840 0.001 0.000 0.890 104 L CB 0.156 42.215 42.059 0.000 0.000 1.200 104 L HN 0.398 nan 8.230 nan 0.000 0.492 105 S N 4.728 120.428 115.700 0.001 0.000 2.586 105 S HA 0.664 5.134 4.470 0.000 0.000 0.274 105 S C 0.564 175.165 174.600 0.001 0.000 1.281 105 S CA -0.541 57.660 58.200 0.001 0.000 1.035 105 S CB 1.561 64.762 63.200 0.001 0.000 0.962 105 S HN 1.087 nan 8.310 nan 0.000 0.512 106 A N 0.000 122.820 122.820 0.001 0.000 2.254 106 A HA 0.000 4.320 4.320 0.000 0.000 0.244 106 A CA 0.000 52.037 52.037 0.001 0.000 0.836 106 A CB 0.000 19.000 19.000 0.001 0.000 0.831 106 A HN 0.000 nan 8.150 nan 0.000 0.486