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 2wro_1_8 DATA FIRST_RESID 2 DATA SEQUENCE PKMKTHKGAK KRVKITASGK VVAMKTGKRH LNWQKSGKEI RQKGRKFVLA DATA SEQUENCE KPEAERIKLL LPYE 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 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.305 177.300 0.009 0.000 1.155 2 P CA 0.000 63.104 63.100 0.006 0.000 0.800 2 P CB 0.000 31.703 31.700 0.005 0.000 0.726 3 K N 1.729 122.134 120.400 0.008 0.000 2.264 3 K HA 0.015 4.335 4.320 -0.000 0.000 0.262 3 K C 0.345 176.953 176.600 0.013 0.000 1.247 3 K CA 0.330 56.624 56.287 0.011 0.000 1.248 3 K CB -0.561 31.944 32.500 0.009 0.000 0.825 3 K HN 0.302 nan 8.250 nan 0.000 0.468 4 M N 4.140 123.751 119.600 0.017 0.000 2.248 4 M HA -0.067 4.413 4.480 -0.000 0.000 0.343 4 M C 0.241 176.555 176.300 0.023 0.000 1.243 4 M CA 1.079 56.391 55.300 0.021 0.000 1.025 4 M CB 0.060 32.676 32.600 0.026 0.000 1.759 4 M HN 0.302 nan 8.290 nan 0.000 0.452 5 K N 1.324 121.737 120.400 0.021 0.000 2.098 5 K HA 0.391 4.711 4.320 -0.000 0.000 0.258 5 K C 0.200 176.820 176.600 0.033 0.000 0.973 5 K CA -0.806 55.493 56.287 0.020 0.000 0.898 5 K CB 0.864 33.367 32.500 0.005 0.000 1.057 5 K HN 0.693 nan 8.250 nan 0.000 0.447 6 T N -1.021 113.556 114.554 0.038 0.000 2.791 6 T HA -0.084 4.266 4.350 -0.000 0.000 0.323 6 T C 0.271 175.018 174.700 0.077 0.000 1.082 6 T CA -0.319 61.819 62.100 0.063 0.000 1.084 6 T CB 0.385 69.287 68.868 0.056 0.000 0.992 6 T HN 0.531 nan 8.240 nan 0.000 0.547 7 H N 1.274 120.353 119.070 0.014 0.000 2.741 7 H HA 0.236 4.792 4.556 -0.000 0.000 0.261 7 H C 0.528 175.863 175.328 0.012 0.000 1.365 7 H CA -0.597 55.457 56.048 0.011 0.000 1.266 7 H CB 0.094 29.862 29.762 0.010 0.000 1.485 7 H HN 0.602 nan 8.280 nan 0.000 0.529 8 K N 2.893 123.307 120.400 0.024 0.000 2.795 8 K HA -0.030 4.290 4.320 -0.000 0.000 0.223 8 K C 1.198 177.846 176.600 0.081 0.000 0.965 8 K CA 0.344 56.657 56.287 0.045 0.000 1.092 8 K CB 0.116 32.612 32.500 -0.007 0.000 0.900 8 K HN 0.681 nan 8.250 nan 0.000 0.483 9 G N 0.814 109.790 108.800 0.294 0.000 2.542 9 G HA2 -0.048 3.912 3.960 -0.000 0.000 0.211 9 G HA3 -0.048 3.912 3.960 -0.000 0.000 0.211 9 G C 1.266 176.294 174.900 0.213 0.000 1.702 9 G CA 0.475 45.772 45.100 0.328 0.000 0.935 9 G HN 0.285 nan 8.290 nan 0.000 0.509 10 A N 0.055 122.971 122.820 0.160 0.000 2.172 10 A HA 0.065 4.385 4.320 -0.000 0.000 0.216 10 A C 2.086 179.706 177.584 0.060 0.000 1.154 10 A CA 1.850 53.919 52.037 0.053 0.000 0.701 10 A CB -0.425 18.560 19.000 -0.026 0.000 0.789 10 A HN 0.457 nan 8.150 nan 0.000 0.465 11 K N 0.280 120.742 120.400 0.103 0.000 2.286 11 K HA -0.193 4.127 4.320 -0.000 0.000 0.203 11 K C 1.386 178.021 176.600 0.059 0.000 1.045 11 K CA 1.710 58.045 56.287 0.080 0.000 0.935 11 K CB -0.112 32.449 32.500 0.101 0.000 0.737 11 K HN 0.544 nan 8.250 nan 0.000 0.460 12 K N -0.443 119.994 120.400 0.061 0.000 2.334 12 K HA -0.001 4.319 4.320 -0.000 0.000 0.195 12 K C 1.865 178.488 176.600 0.039 0.000 1.045 12 K CA 0.458 56.772 56.287 0.046 0.000 1.004 12 K CB 0.371 32.898 32.500 0.045 0.000 0.837 12 K HN 0.233 nan 8.250 nan 0.000 0.510 13 R N 0.056 120.580 120.500 0.039 0.000 2.316 13 R HA 0.176 4.516 4.340 -0.000 0.000 0.201 13 R C 0.460 176.776 176.300 0.026 0.000 0.888 13 R CA -0.051 56.068 56.100 0.031 0.000 1.041 13 R CB 0.291 30.610 30.300 0.032 0.000 1.115 13 R HN -0.074 nan 8.270 nan 0.000 0.559 14 V N 2.340 122.268 119.914 0.023 0.000 2.435 14 V HA 0.446 4.566 4.120 -0.000 0.000 0.290 14 V C -1.234 174.873 176.094 0.022 0.000 1.030 14 V CA -0.856 61.455 62.300 0.018 0.000 0.881 14 V CB 1.682 33.508 31.823 0.004 0.000 0.983 14 V HN 0.191 nan 8.190 nan 0.000 0.445 15 K N 5.946 126.361 120.400 0.026 0.000 2.221 15 K HA 0.586 4.906 4.320 -0.000 0.000 0.258 15 K C -1.082 175.533 176.600 0.025 0.000 0.944 15 K CA -0.419 55.885 56.287 0.028 0.000 0.823 15 K CB 1.617 34.136 32.500 0.032 0.000 1.113 15 K HN 0.769 nan 8.250 nan 0.000 0.431 16 I N 4.018 124.599 120.570 0.019 0.000 2.378 16 I HA 0.394 4.564 4.170 -0.000 0.000 0.291 16 I C -0.436 175.690 176.117 0.015 0.000 0.992 16 I CA -0.261 61.043 61.300 0.007 0.000 1.154 16 I CB 1.475 39.470 38.000 -0.008 0.000 1.315 16 I HN 0.918 nan 8.210 nan 0.000 0.448 17 T N 3.408 117.971 114.554 0.015 0.000 2.912 17 T HA 0.527 4.877 4.350 -0.000 0.000 0.280 17 T C 1.218 175.923 174.700 0.009 0.000 0.989 17 T CA -0.099 62.016 62.100 0.024 0.000 0.995 17 T CB 1.705 70.602 68.868 0.048 0.000 1.077 17 T HN 0.672 nan 8.240 nan 0.000 0.531 18 A N 1.148 123.979 122.820 0.018 0.000 1.903 18 A HA -0.075 4.245 4.320 -0.000 0.000 0.219 18 A C 2.379 179.961 177.584 -0.003 0.000 1.191 18 A CA 2.107 54.151 52.037 0.013 0.000 0.638 18 A CB -1.514 17.499 19.000 0.021 0.000 0.823 18 A HN 0.801 nan 8.150 nan 0.000 0.451 19 S N -1.073 114.628 115.700 0.002 0.000 2.727 19 S HA 0.316 4.786 4.470 -0.000 0.000 0.226 19 S C 1.318 175.891 174.600 -0.044 0.000 0.963 19 S CA 0.853 59.044 58.200 -0.014 0.000 0.950 19 S CB -0.635 62.567 63.200 0.002 0.000 0.779 19 S HN 1.661 nan 8.310 nan 0.000 0.532 20 G N 2.103 110.876 108.800 -0.045 0.000 2.225 20 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.267 20 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.267 20 G C -0.202 174.649 174.900 -0.082 0.000 1.024 20 G CA -0.003 45.055 45.100 -0.070 0.000 0.784 20 G HN 0.504 nan 8.290 nan 0.000 0.507 21 K N 0.348 120.709 120.400 -0.065 0.000 2.316 21 K HA 0.435 4.755 4.320 -0.000 0.000 0.289 21 K C 0.504 177.084 176.600 -0.035 0.000 1.070 21 K CA -0.668 55.557 56.287 -0.103 0.000 0.928 21 K CB 1.994 34.460 32.500 -0.057 0.000 1.039 21 K HN 0.058 nan 8.250 nan 0.000 0.480 22 V N 4.321 124.199 119.914 -0.059 0.000 2.508 22 V HA 0.144 4.264 4.120 -0.000 0.000 0.281 22 V C 0.131 176.249 176.094 0.040 0.000 1.041 22 V CA -0.301 61.990 62.300 -0.015 0.000 1.016 22 V CB 0.866 32.667 31.823 -0.036 0.000 0.984 22 V HN 0.451 nan 8.190 nan 0.000 0.478 23 V N 3.661 123.610 119.914 0.059 0.000 2.969 23 V HA 0.935 5.055 4.120 -0.000 0.000 0.304 23 V C -0.035 176.092 176.094 0.056 0.000 1.192 23 V CA -0.079 62.274 62.300 0.089 0.000 0.962 23 V CB 1.875 33.782 31.823 0.140 0.000 1.045 23 V HN 1.099 nan 8.190 nan 0.000 0.428 24 A N 3.833 126.683 122.820 0.050 0.000 2.533 24 A HA 0.950 5.270 4.320 -0.000 0.000 0.293 24 A C -0.484 177.118 177.584 0.030 0.000 1.228 24 A CA -0.808 51.250 52.037 0.035 0.000 0.689 24 A CB 1.439 20.456 19.000 0.028 0.000 1.303 24 A HN 0.605 nan 8.150 nan 0.000 0.444 25 M N 0.183 119.797 119.600 0.024 0.000 1.715 25 M HA 0.329 4.809 4.480 -0.000 0.000 0.170 25 M C 0.109 176.420 176.300 0.019 0.000 1.261 25 M CA 0.493 55.805 55.300 0.020 0.000 0.770 25 M CB -0.541 32.071 32.600 0.020 0.000 1.112 25 M HN 0.508 nan 8.290 nan 0.000 0.385 26 K N 0.808 121.217 120.400 0.015 0.000 2.328 26 K HA 0.404 4.724 4.320 -0.000 0.000 0.246 26 K C -0.789 175.820 176.600 0.016 0.000 0.955 26 K CA -0.369 55.926 56.287 0.013 0.000 0.817 26 K CB 1.715 34.218 32.500 0.006 0.000 1.208 26 K HN 0.809 nan 8.250 nan 0.000 0.432 27 T N -1.617 112.946 114.554 0.015 0.000 2.817 27 T HA 0.590 4.940 4.350 -0.000 0.000 0.293 27 T C 0.879 175.580 174.700 0.003 0.000 0.964 27 T CA 0.451 62.561 62.100 0.017 0.000 1.085 27 T CB 1.255 70.134 68.868 0.017 0.000 0.921 27 T HN 0.743 nan 8.240 nan 0.000 0.502 28 G N 3.689 112.488 108.800 -0.002 0.000 4.025 28 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.195 28 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.195 28 G C 0.708 175.595 174.900 -0.022 0.000 1.546 28 G CA -0.074 45.009 45.100 -0.028 0.000 1.007 28 G HN 0.901 nan 8.290 nan 0.000 0.388 29 K N 0.952 121.354 120.400 0.004 0.000 2.664 29 K HA 0.197 4.517 4.320 -0.000 0.000 0.193 29 K C 1.717 178.348 176.600 0.052 0.000 1.028 29 K CA 0.420 56.718 56.287 0.017 0.000 1.005 29 K CB 0.099 32.608 32.500 0.015 0.000 0.815 29 K HN 0.159 nan 8.250 nan 0.000 0.496 30 R N 0.859 121.407 120.500 0.081 0.000 2.276 30 R HA -0.026 4.314 4.340 -0.000 0.000 0.196 30 R C 0.726 177.230 176.300 0.341 0.000 0.961 30 R CA 0.976 57.189 56.100 0.187 0.000 1.024 30 R CB -0.279 30.159 30.300 0.231 0.000 0.940 30 R HN 0.784 nan 8.270 nan 0.000 0.480 31 H N -4.575 114.521 119.070 0.043 0.000 1.812 31 H HA -0.051 4.505 4.556 -0.000 0.000 0.117 31 H C 1.109 176.491 175.328 0.089 0.000 0.983 31 H CA -0.319 55.765 56.048 0.059 0.000 0.424 31 H CB -0.751 29.040 29.762 0.048 0.000 0.347 31 H HN -0.115 nan 8.280 nan 0.000 0.222 32 L N 1.888 122.943 121.223 -0.279 0.000 2.064 32 L HA -0.166 4.174 4.340 -0.000 0.000 0.216 32 L C 1.237 178.169 176.870 0.103 0.000 1.077 32 L CA 2.100 56.859 54.840 -0.136 0.000 0.766 32 L CB -1.611 40.398 42.059 -0.082 0.000 0.890 32 L HN 0.325 nan 8.230 nan 0.000 0.435 33 N N -1.184 117.566 118.700 0.084 0.000 2.207 33 N HA -0.134 4.606 4.740 -0.000 0.000 0.220 33 N C 0.517 176.200 175.510 0.289 0.000 1.303 33 N CA 1.436 54.552 53.050 0.110 0.000 0.875 33 N CB 0.243 38.751 38.487 0.035 0.000 1.094 33 N HN 0.352 nan 8.380 nan 0.000 0.435 34 W N -0.237 121.065 121.300 0.003 0.000 0.487 34 W HA 0.174 4.834 4.660 0.000 0.000 0.132 34 W C -1.652 174.869 176.519 0.003 0.000 0.588 34 W CA -0.033 57.317 57.345 0.009 0.000 0.210 34 W CB -0.709 28.757 29.460 0.009 0.000 0.644 34 W HN 0.641 nan 8.180 nan 0.000 0.318 35 Q N 2.378 121.811 119.800 -0.611 0.000 3.277 35 Q HA 0.218 4.558 4.340 -0.000 0.000 0.166 35 Q C -1.999 173.570 176.000 -0.719 0.000 0.995 35 Q CA 0.222 55.595 55.803 -0.716 0.000 1.203 35 Q CB 0.361 28.503 28.738 -0.994 0.000 1.880 35 Q HN 0.422 nan 8.270 nan 0.000 0.587 36 K N 1.556 121.720 120.400 -0.392 0.000 2.572 36 K HA 0.374 4.694 4.320 -0.000 0.000 0.263 36 K C -0.512 175.980 176.600 -0.180 0.000 0.932 36 K CA -0.203 55.914 56.287 -0.282 0.000 0.838 36 K CB 1.708 34.096 32.500 -0.187 0.000 1.366 36 K HN 0.813 nan 8.250 nan 0.000 0.425 37 S N 0.113 115.726 115.700 -0.144 0.000 2.572 37 S HA 0.054 4.524 4.470 -0.000 0.000 0.267 37 S C 1.300 175.854 174.600 -0.077 0.000 1.361 37 S CA 0.124 58.264 58.200 -0.100 0.000 1.009 37 S CB 0.711 63.864 63.200 -0.078 0.000 0.888 37 S HN 0.832 nan 8.310 nan 0.000 0.553 38 G N 1.110 109.873 108.800 -0.061 0.000 2.552 38 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.216 38 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.216 38 G C 1.201 176.076 174.900 -0.042 0.000 1.240 38 G CA 1.046 46.117 45.100 -0.048 0.000 0.796 38 G HN 0.851 nan 8.290 nan 0.000 0.568 39 K N 0.473 120.850 120.400 -0.038 0.000 2.097 39 K HA -0.259 4.061 4.320 -0.000 0.000 0.214 39 K C 2.294 178.874 176.600 -0.033 0.000 1.052 39 K CA 2.125 58.392 56.287 -0.033 0.000 0.932 39 K CB -0.298 32.184 32.500 -0.030 0.000 0.716 39 K HN 0.518 nan 8.250 nan 0.000 0.455 40 E N 0.599 120.776 120.200 -0.038 0.000 1.997 40 E HA -0.219 4.131 4.350 -0.000 0.000 0.201 40 E C 2.120 178.700 176.600 -0.033 0.000 1.011 40 E CA 1.471 57.850 56.400 -0.036 0.000 0.847 40 E CB -0.380 29.293 29.700 -0.045 0.000 0.787 40 E HN 0.446 nan 8.360 nan 0.000 0.472 41 I N 1.085 121.631 120.570 -0.040 0.000 2.087 41 I HA -0.399 3.771 4.170 -0.000 0.000 0.240 41 I C 2.784 178.886 176.117 -0.024 0.000 1.054 41 I CA 1.771 63.051 61.300 -0.032 0.000 1.311 41 I CB -0.150 37.828 38.000 -0.038 0.000 1.024 41 I HN 0.118 nan 8.210 nan 0.000 0.402 42 R N 0.869 121.352 120.500 -0.027 0.000 2.154 42 R HA -0.257 4.083 4.340 -0.000 0.000 0.236 42 R C 1.446 177.733 176.300 -0.021 0.000 1.121 42 R CA 2.112 58.198 56.100 -0.023 0.000 0.915 42 R CB -0.561 29.724 30.300 -0.026 0.000 0.856 42 R HN 0.553 nan 8.270 nan 0.000 0.431 43 Q N 0.993 120.779 119.800 -0.023 0.000 2.434 43 Q HA -0.055 4.285 4.340 -0.000 0.000 0.163 43 Q C -0.734 175.255 176.000 -0.019 0.000 0.954 43 Q CA 0.527 56.316 55.803 -0.023 0.000 0.985 43 Q CB 0.108 28.831 28.738 -0.025 0.000 1.631 43 Q HN 0.004 nan 8.270 nan 0.000 0.390 44 K N 0.757 121.148 120.400 -0.016 0.000 2.606 44 K HA 0.340 4.660 4.320 -0.000 0.000 0.196 44 K C -0.517 176.078 176.600 -0.009 0.000 1.048 44 K CA -0.174 56.107 56.287 -0.010 0.000 1.017 44 K CB 1.251 33.748 32.500 -0.005 0.000 1.413 44 K HN 0.307 nan 8.250 nan 0.000 0.568 45 G N 0.866 109.657 108.800 -0.015 0.000 2.482 45 G HA2 0.409 4.369 3.960 -0.000 0.000 0.317 45 G HA3 0.409 4.369 3.960 -0.000 0.000 0.317 45 G C -0.632 174.259 174.900 -0.015 0.000 1.241 45 G CA -0.859 44.231 45.100 -0.016 0.000 0.967 45 G HN 0.374 nan 8.290 nan 0.000 0.482 46 R N -0.017 120.480 120.500 -0.005 0.000 2.492 46 R HA 0.002 4.342 4.340 -0.000 0.000 0.272 46 R C -0.026 176.274 176.300 0.001 0.000 0.965 46 R CA 0.838 56.942 56.100 0.007 0.000 1.093 46 R CB 0.098 30.409 30.300 0.017 0.000 0.868 46 R HN 0.634 nan 8.270 nan 0.000 0.425 47 K N 1.402 121.823 120.400 0.034 0.000 2.443 47 K HA 0.359 4.679 4.320 -0.000 0.000 0.251 47 K C -0.706 176.001 176.600 0.178 0.000 0.972 47 K CA -0.689 55.629 56.287 0.051 0.000 0.833 47 K CB 0.737 33.261 32.500 0.040 0.000 1.317 47 K HN 0.315 nan 8.250 nan 0.000 0.441 48 F N 0.751 120.697 119.950 -0.006 0.000 2.440 48 F HA 0.415 4.942 4.527 -0.000 0.000 0.323 48 F C 0.254 176.048 175.800 -0.009 0.000 1.192 48 F CA -0.542 57.453 58.000 -0.008 0.000 1.252 48 F CB 0.977 39.972 39.000 -0.008 0.000 1.214 48 F HN 0.137 nan 8.300 nan 0.000 0.578 49 V N 1.284 121.246 119.914 0.080 0.000 3.112 49 V HA 0.656 4.776 4.120 -0.000 0.000 0.310 49 V C -1.203 174.851 176.094 -0.068 0.000 1.364 49 V CA -0.869 61.438 62.300 0.011 0.000 1.058 49 V CB 2.089 33.912 31.823 0.000 0.000 1.079 49 V HN 0.565 nan 8.190 nan 0.000 0.463 50 L N -0.543 120.648 121.223 -0.054 0.000 2.921 50 L HA 0.773 5.113 4.340 -0.000 0.000 0.261 50 L C 0.329 177.170 176.870 -0.047 0.000 0.984 50 L CA 0.896 55.693 54.840 -0.071 0.000 0.951 50 L CB 1.068 43.084 42.059 -0.072 0.000 1.495 50 L HN 2.114 nan 8.230 nan 0.000 0.414 51 A N 1.510 124.300 122.820 -0.050 0.000 1.468 51 A HA -0.404 3.916 4.320 -0.000 0.000 0.224 51 A C 1.684 179.246 177.584 -0.036 0.000 0.358 51 A CA 2.531 54.545 52.037 -0.038 0.000 1.097 51 A CB -1.876 17.108 19.000 -0.028 0.000 1.465 51 A HN 0.922 nan 8.150 nan 0.000 0.719 52 K N 0.296 120.677 120.400 -0.032 0.000 2.001 52 K HA 0.015 4.335 4.320 -0.000 0.000 0.208 52 K C -0.611 175.965 176.600 -0.039 0.000 1.048 52 K CA 1.820 58.089 56.287 -0.031 0.000 0.932 52 K CB -0.724 31.762 32.500 -0.023 0.000 0.715 52 K HN 0.648 nan 8.250 nan 0.000 0.437 53 P HA -0.161 nan 4.420 nan 0.000 0.226 53 P C 0.671 177.937 177.300 -0.055 0.000 1.153 53 P CA 1.087 64.157 63.100 -0.049 0.000 0.777 53 P CB 0.185 31.854 31.700 -0.052 0.000 0.794 54 E N 0.247 120.414 120.200 -0.055 0.000 2.267 54 E HA -0.156 4.194 4.350 -0.000 0.000 0.197 54 E C 1.825 178.396 176.600 -0.048 0.000 0.998 54 E CA 1.053 57.420 56.400 -0.055 0.000 0.830 54 E CB -0.173 29.497 29.700 -0.050 0.000 0.751 54 E HN 0.191 nan 8.360 nan 0.000 0.491 55 A N 0.476 123.269 122.820 -0.046 0.000 1.901 55 A HA -0.051 4.269 4.320 -0.000 0.000 0.210 55 A C 1.829 179.381 177.584 -0.053 0.000 1.208 55 A CA 0.656 52.667 52.037 -0.044 0.000 0.644 55 A CB -0.231 18.744 19.000 -0.043 0.000 0.863 55 A HN 0.095 nan 8.150 nan 0.000 0.454 56 E N 0.745 120.909 120.200 -0.060 0.000 2.082 56 E HA -0.255 4.095 4.350 -0.000 0.000 0.215 56 E C 2.065 178.633 176.600 -0.054 0.000 1.048 56 E CA 1.981 58.341 56.400 -0.068 0.000 0.869 56 E CB -0.449 29.218 29.700 -0.054 0.000 0.773 56 E HN 0.589 nan 8.360 nan 0.000 0.466 57 R N 0.010 120.481 120.500 -0.048 0.000 2.117 57 R HA -0.136 4.204 4.340 -0.000 0.000 0.243 57 R C 1.982 178.263 176.300 -0.031 0.000 1.143 57 R CA 1.349 57.423 56.100 -0.043 0.000 0.968 57 R CB -0.583 29.680 30.300 -0.062 0.000 0.863 57 R HN 0.239 nan 8.270 nan 0.000 0.444 58 I N 1.334 121.885 120.570 -0.032 0.000 3.294 58 I HA -0.147 4.023 4.170 -0.000 0.000 0.287 58 I C 0.839 176.955 176.117 -0.002 0.000 1.328 58 I CA 1.385 62.674 61.300 -0.017 0.000 1.375 58 I CB -0.715 37.273 38.000 -0.020 0.000 1.045 58 I HN 0.201 nan 8.210 nan 0.000 0.522 59 K N 0.253 120.651 120.400 -0.003 0.000 2.589 59 K HA 0.379 4.699 4.320 -0.000 0.000 0.198 59 K C 0.396 177.025 176.600 0.048 0.000 1.114 59 K CA 0.009 56.312 56.287 0.027 0.000 1.070 59 K CB 1.182 33.671 32.500 -0.018 0.000 0.860 59 K HN 0.156 nan 8.250 nan 0.000 0.536 60 L N 1.820 123.062 121.223 0.031 0.000 3.320 60 L HA 0.165 4.505 4.340 -0.000 0.000 0.331 60 L C 0.674 177.575 176.870 0.051 0.000 1.306 60 L CA -0.177 54.689 54.840 0.043 0.000 0.892 60 L CB 0.221 42.296 42.059 0.026 0.000 1.337 60 L HN 0.016 nan 8.230 nan 0.000 0.604 61 L N -1.103 120.155 121.223 0.059 0.000 1.910 61 L HA -0.118 4.222 4.340 -0.000 0.000 0.221 61 L C 2.180 179.144 176.870 0.157 0.000 1.084 61 L CA 1.490 56.383 54.840 0.089 0.000 0.779 61 L CB -1.293 40.813 42.059 0.078 0.000 0.888 61 L HN 0.113 nan 8.230 nan 0.000 0.432 62 L N 0.437 121.731 121.223 0.119 0.000 2.095 62 L HA -0.252 4.088 4.340 -0.000 0.000 0.229 62 L C 0.214 177.153 176.870 0.115 0.000 1.097 62 L CA 2.090 56.990 54.840 0.100 0.000 0.813 62 L CB -2.472 39.621 42.059 0.058 0.000 0.907 62 L HN 0.454 nan 8.230 nan 0.000 0.445 63 P HA -0.179 nan 4.420 nan 0.000 0.223 63 P C 0.137 177.553 177.300 0.194 0.000 1.151 63 P CA 0.714 63.879 63.100 0.109 0.000 0.787 63 P CB 0.043 31.790 31.700 0.080 0.000 0.788 64 Y N -0.933 119.372 120.300 0.009 0.000 2.500 64 Y HA -0.028 4.522 4.550 -0.000 0.000 0.064 64 Y C 0.611 176.514 175.900 0.006 0.000 1.696 64 Y CA 1.329 59.433 58.100 0.006 0.000 1.423 64 Y CB -1.293 37.170 38.460 0.005 0.000 2.068 64 Y HN 0.436 nan 8.280 nan 0.000 0.253 65 E N 0.000 120.191 120.200 -0.015 0.000 2.725 65 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 65 E CA 0.000 nan 56.400 nan 0.000 0.976 65 E CB 0.000 nan 29.700 nan 0.000 0.812 65 E HN 0.000 nan 8.360 nan 0.000 0.440