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 2wh4_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 63.105 63.100 0.008 0.000 0.800 2 P CB 0.000 31.703 31.700 0.005 0.000 0.726 3 K N 3.037 123.444 120.400 0.012 0.000 6.281 3 K HA -0.111 4.209 4.320 -0.000 0.000 0.629 3 K C -0.304 176.306 176.600 0.017 0.000 1.517 3 K CA 0.278 56.573 56.287 0.014 0.000 1.607 3 K CB -0.667 31.838 32.500 0.009 0.000 1.837 3 K HN 0.556 nan 8.250 nan 0.000 0.354 4 M N 3.607 123.221 119.600 0.023 0.000 2.252 4 M HA 0.023 4.503 4.480 -0.000 0.000 0.329 4 M C 0.603 176.920 176.300 0.028 0.000 1.101 4 M CA 0.850 56.166 55.300 0.027 0.000 1.117 4 M CB 0.325 32.947 32.600 0.036 0.000 1.563 4 M HN 0.244 nan 8.290 nan 0.000 0.445 5 K N 1.044 121.460 120.400 0.026 0.000 2.110 5 K HA 0.337 4.657 4.320 -0.000 0.000 0.263 5 K C -0.036 176.586 176.600 0.037 0.000 0.975 5 K CA -0.679 55.621 56.287 0.021 0.000 0.895 5 K CB 1.113 33.615 32.500 0.004 0.000 1.060 5 K HN 0.703 nan 8.250 nan 0.000 0.448 6 T N -0.818 113.760 114.554 0.040 0.000 2.851 6 T HA -0.012 4.338 4.350 -0.000 0.000 0.298 6 T C 0.252 174.994 174.700 0.070 0.000 0.977 6 T CA -0.621 61.519 62.100 0.066 0.000 1.126 6 T CB 0.479 69.384 68.868 0.062 0.000 0.916 6 T HN 0.487 nan 8.240 nan 0.000 0.529 7 H N 4.324 123.405 119.070 0.018 0.000 3.289 7 H HA 0.117 4.673 4.556 -0.000 0.000 0.248 7 H C 0.947 176.284 175.328 0.014 0.000 1.175 7 H CA -0.263 55.793 56.048 0.014 0.000 1.496 7 H CB 0.553 30.323 29.762 0.013 0.000 1.571 7 H HN 0.638 nan 8.280 nan 0.000 0.495 8 K N 3.576 123.933 120.400 -0.072 0.000 2.044 8 K HA -0.117 4.203 4.320 -0.000 0.000 0.210 8 K C 2.165 178.823 176.600 0.097 0.000 1.049 8 K CA 1.175 57.464 56.287 0.003 0.000 0.927 8 K CB -0.726 31.740 32.500 -0.057 0.000 0.713 8 K HN 0.749 nan 8.250 nan 0.000 0.443 9 G N 1.149 110.010 108.800 0.102 0.000 2.475 9 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.220 9 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.220 9 G C 1.679 176.722 174.900 0.238 0.000 1.125 9 G CA 1.478 46.715 45.100 0.229 0.000 0.755 9 G HN 0.422 nan 8.290 nan 0.000 0.565 10 A N 0.626 123.655 122.820 0.348 0.000 1.843 10 A HA 0.099 4.419 4.320 -0.000 0.000 0.213 10 A C 2.202 179.840 177.584 0.090 0.000 1.202 10 A CA 1.958 54.057 52.037 0.104 0.000 0.607 10 A CB -0.506 18.501 19.000 0.010 0.000 0.847 10 A HN 0.345 nan 8.150 nan 0.000 0.445 11 K N 0.267 120.733 120.400 0.110 0.000 2.089 11 K HA -0.218 4.102 4.320 -0.000 0.000 0.210 11 K C 1.518 178.151 176.600 0.055 0.000 1.048 11 K CA 1.960 58.290 56.287 0.071 0.000 0.926 11 K CB -0.240 32.300 32.500 0.067 0.000 0.714 11 K HN 0.384 nan 8.250 nan 0.000 0.448 12 K N 0.221 120.658 120.400 0.061 0.000 2.616 12 K HA -0.109 4.211 4.320 -0.000 0.000 0.192 12 K C 0.822 177.444 176.600 0.036 0.000 1.031 12 K CA 0.919 57.232 56.287 0.043 0.000 1.004 12 K CB 0.001 32.526 32.500 0.042 0.000 0.810 12 K HN 0.365 nan 8.250 nan 0.000 0.497 13 R N -1.765 118.757 120.500 0.036 0.000 2.471 13 R HA 0.154 4.494 4.340 -0.000 0.000 0.340 13 R C -1.081 175.230 176.300 0.018 0.000 0.743 13 R CA -0.351 55.764 56.100 0.024 0.000 0.989 13 R CB 0.203 30.518 30.300 0.024 0.000 1.631 13 R HN -0.044 nan 8.270 nan 0.000 0.541 14 V N 0.748 120.675 119.914 0.022 0.000 2.924 14 V HA 0.420 4.540 4.120 -0.000 0.000 0.300 14 V C -1.439 174.670 176.094 0.025 0.000 1.227 14 V CA -0.703 61.608 62.300 0.019 0.000 0.954 14 V CB 2.498 34.331 31.823 0.017 0.000 1.055 14 V HN 0.294 nan 8.190 nan 0.000 0.429 15 K N 4.078 124.493 120.400 0.025 0.000 2.168 15 K HA 0.664 4.984 4.320 -0.000 0.000 0.239 15 K C -1.156 175.468 176.600 0.041 0.000 0.999 15 K CA -0.872 55.433 56.287 0.030 0.000 0.900 15 K CB 2.086 34.600 32.500 0.025 0.000 1.111 15 K HN 0.669 nan 8.250 nan 0.000 0.452 16 I N 1.840 122.435 120.570 0.041 0.000 2.503 16 I HA 0.109 4.279 4.170 -0.000 0.000 0.282 16 I C 0.185 176.328 176.117 0.043 0.000 1.059 16 I CA -0.303 61.021 61.300 0.041 0.000 1.081 16 I CB 1.464 39.474 38.000 0.018 0.000 1.210 16 I HN 0.733 nan 8.210 nan 0.000 0.450 17 T N 3.481 118.075 114.554 0.067 0.000 2.701 17 T HA 0.306 4.656 4.350 -0.000 0.000 0.303 17 T C 1.403 176.123 174.700 0.034 0.000 1.030 17 T CA 0.270 62.409 62.100 0.066 0.000 1.010 17 T CB 1.284 70.222 68.868 0.116 0.000 1.007 17 T HN 0.675 nan 8.240 nan 0.000 0.532 18 A N 0.888 123.728 122.820 0.035 0.000 1.877 18 A HA -0.017 4.303 4.320 -0.000 0.000 0.216 18 A C 2.614 180.199 177.584 0.001 0.000 1.186 18 A CA 1.894 53.942 52.037 0.019 0.000 0.620 18 A CB -1.417 17.597 19.000 0.024 0.000 0.822 18 A HN 0.846 nan 8.150 nan 0.000 0.443 19 S N -1.349 114.351 115.700 -0.001 0.000 2.507 19 S HA 0.287 4.757 4.470 -0.000 0.000 0.235 19 S C 1.283 175.855 174.600 -0.047 0.000 0.988 19 S CA 0.947 59.130 58.200 -0.029 0.000 0.944 19 S CB -0.276 62.895 63.200 -0.048 0.000 0.762 19 S HN 1.779 nan 8.310 nan 0.000 0.526 20 G N 1.656 110.436 108.800 -0.033 0.000 2.248 20 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.252 20 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.252 20 G C -0.343 174.527 174.900 -0.049 0.000 1.085 20 G CA -0.327 44.746 45.100 -0.045 0.000 0.845 20 G HN 0.448 nan 8.290 nan 0.000 0.494 21 K N -0.721 119.665 120.400 -0.023 0.000 2.118 21 K HA 0.701 5.021 4.320 -0.000 0.000 0.254 21 K C -0.023 176.641 176.600 0.107 0.000 0.961 21 K CA -0.957 55.313 56.287 -0.028 0.000 0.876 21 K CB 2.609 35.023 32.500 -0.143 0.000 1.077 21 K HN 0.031 nan 8.250 nan 0.000 0.440 22 V N 2.793 122.792 119.914 0.141 0.000 2.370 22 V HA 0.227 4.347 4.120 -0.000 0.000 0.283 22 V C -0.580 175.642 176.094 0.215 0.000 1.023 22 V CA -0.843 61.539 62.300 0.138 0.000 0.857 22 V CB 1.422 33.288 31.823 0.071 0.000 0.985 22 V HN 0.446 nan 8.190 nan 0.000 0.443 23 V N 4.195 124.189 119.914 0.133 0.000 2.370 23 V HA 0.898 5.018 4.120 -0.000 0.000 0.283 23 V C 0.388 176.478 176.094 -0.007 0.000 1.023 23 V CA -0.305 62.010 62.300 0.025 0.000 0.857 23 V CB 1.049 32.842 31.823 -0.050 0.000 0.985 23 V HN 0.961 nan 8.190 nan 0.000 0.443 24 A N 5.562 128.365 122.820 -0.028 0.000 2.414 24 A HA 0.972 5.292 4.320 -0.000 0.000 0.278 24 A C -0.577 176.983 177.584 -0.040 0.000 1.228 24 A CA -0.920 51.105 52.037 -0.020 0.000 0.857 24 A CB 1.640 20.639 19.000 -0.003 0.000 1.389 24 A HN 0.635 nan 8.150 nan 0.000 0.452 25 M N 1.770 121.356 119.600 -0.025 0.000 2.149 25 M HA 0.282 4.762 4.480 -0.000 0.000 0.342 25 M C -0.445 175.844 176.300 -0.018 0.000 1.068 25 M CA -0.700 54.584 55.300 -0.026 0.000 0.991 25 M CB 1.160 33.751 32.600 -0.015 0.000 1.596 25 M HN 0.515 nan 8.290 nan 0.000 0.439 26 K N 2.653 123.039 120.400 -0.024 0.000 2.513 26 K HA -0.040 4.280 4.320 -0.000 0.000 0.275 26 K C 0.516 177.116 176.600 -0.001 0.000 1.025 26 K CA 0.393 56.672 56.287 -0.013 0.000 1.125 26 K CB -0.111 32.379 32.500 -0.016 0.000 0.843 26 K HN 0.844 nan 8.250 nan 0.000 0.486 27 T N -1.344 113.214 114.554 0.006 0.000 2.849 27 T HA 0.467 4.817 4.350 -0.000 0.000 0.284 27 T C 0.683 175.397 174.700 0.022 0.000 1.004 27 T CA -0.087 62.022 62.100 0.015 0.000 1.021 27 T CB 1.299 70.177 68.868 0.017 0.000 1.013 27 T HN 0.755 nan 8.240 nan 0.000 0.527 28 G N 1.031 109.852 108.800 0.034 0.000 2.587 28 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.274 28 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.274 28 G C -0.036 174.892 174.900 0.046 0.000 1.046 28 G CA 0.336 45.464 45.100 0.047 0.000 1.308 28 G HN 1.064 nan 8.290 nan 0.000 0.529 29 K N -0.636 119.798 120.400 0.057 0.000 2.473 29 K HA 0.130 4.450 4.320 -0.000 0.000 0.183 29 K C 1.377 178.020 176.600 0.071 0.000 1.854 29 K CA -0.518 55.800 56.287 0.052 0.000 1.084 29 K CB 0.213 32.732 32.500 0.031 0.000 1.684 29 K HN 0.128 nan 8.250 nan 0.000 0.565 30 R N 1.021 121.571 120.500 0.083 0.000 2.721 30 R HA 0.264 4.604 4.340 -0.000 0.000 0.296 30 R C -0.319 176.084 176.300 0.172 0.000 1.174 30 R CA 0.240 56.394 56.100 0.091 0.000 1.129 30 R CB -0.620 29.709 30.300 0.049 0.000 1.316 30 R HN 0.470 nan 8.270 nan 0.000 0.571 31 H N -1.768 117.326 119.070 0.039 0.000 4.938 31 H HA -0.001 4.555 4.556 -0.000 0.000 0.304 31 H C 1.125 176.490 175.328 0.061 0.000 1.251 31 H CA -0.338 55.734 56.048 0.040 0.000 0.308 31 H CB 0.118 29.897 29.762 0.028 0.000 1.447 31 H HN -0.106 nan 8.280 nan 0.000 0.529 32 L N 1.514 122.442 121.223 -0.492 0.000 2.483 32 L HA -0.158 4.182 4.340 -0.000 0.000 0.224 32 L C 0.756 177.642 176.870 0.025 0.000 1.135 32 L CA 1.456 56.085 54.840 -0.351 0.000 0.790 32 L CB -2.734 39.136 42.059 -0.316 0.000 0.911 32 L HN 0.467 nan 8.230 nan 0.000 0.445 33 N N -0.095 118.658 118.700 0.087 0.000 2.236 33 N HA -0.058 4.682 4.740 -0.000 0.000 0.238 33 N C 0.511 176.188 175.510 0.279 0.000 1.244 33 N CA 1.004 54.147 53.050 0.155 0.000 0.848 33 N CB 0.382 38.933 38.487 0.107 0.000 1.094 33 N HN 0.557 nan 8.380 nan 0.000 0.448 34 W N 1.770 123.057 121.300 -0.023 0.000 4.796 34 W HA 0.056 4.716 4.660 0.000 0.000 0.152 34 W C -1.219 175.291 176.519 -0.015 0.000 3.186 34 W CA -0.314 57.020 57.345 -0.019 0.000 1.554 34 W CB 0.162 29.603 29.460 -0.031 0.000 1.353 34 W HN 0.512 nan 8.180 nan 0.000 0.894 35 Q N 2.921 122.021 119.800 -1.167 0.000 2.700 35 Q HA 0.425 4.765 4.340 -0.000 0.000 0.249 35 Q C -1.295 174.238 176.000 -0.779 0.000 1.033 35 Q CA -0.341 54.674 55.803 -1.314 0.000 0.804 35 Q CB 0.612 28.122 28.738 -2.047 0.000 1.164 35 Q HN 0.168 nan 8.270 nan 0.000 0.500 36 K N 1.001 121.183 120.400 -0.364 0.000 2.427 36 K HA 0.423 4.743 4.320 -0.000 0.000 0.252 36 K C -0.256 176.251 176.600 -0.155 0.000 0.931 36 K CA -0.864 55.308 56.287 -0.191 0.000 0.793 36 K CB 1.778 34.230 32.500 -0.080 0.000 1.211 36 K HN 0.561 nan 8.250 nan 0.000 0.426 37 S N 0.645 116.272 115.700 -0.122 0.000 2.527 37 S HA -0.110 4.360 4.470 -0.000 0.000 0.274 37 S C 1.398 175.953 174.600 -0.075 0.000 1.349 37 S CA 0.170 58.314 58.200 -0.095 0.000 1.011 37 S CB 0.283 63.443 63.200 -0.068 0.000 0.837 37 S HN 0.858 nan 8.310 nan 0.000 0.524 38 G N 1.034 109.796 108.800 -0.063 0.000 2.421 38 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.216 38 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.216 38 G C 1.228 176.106 174.900 -0.037 0.000 1.171 38 G CA 0.978 46.050 45.100 -0.048 0.000 0.775 38 G HN 0.859 nan 8.290 nan 0.000 0.543 39 K N 0.203 120.582 120.400 -0.036 0.000 2.044 39 K HA -0.187 4.133 4.320 -0.000 0.000 0.210 39 K C 2.263 178.847 176.600 -0.026 0.000 1.049 39 K CA 1.608 57.879 56.287 -0.028 0.000 0.927 39 K CB -0.194 32.290 32.500 -0.027 0.000 0.713 39 K HN 0.210 nan 8.250 nan 0.000 0.443 40 E N 1.117 121.299 120.200 -0.031 0.000 2.017 40 E HA -0.257 4.093 4.350 -0.000 0.000 0.220 40 E C 2.074 178.663 176.600 -0.017 0.000 1.032 40 E CA 2.173 58.557 56.400 -0.025 0.000 0.888 40 E CB -0.512 29.166 29.700 -0.036 0.000 0.801 40 E HN 0.600 nan 8.360 nan 0.000 0.503 41 I N -0.983 119.576 120.570 -0.018 0.000 2.226 41 I HA -0.174 3.996 4.170 -0.000 0.000 0.245 41 I C 2.567 178.678 176.117 -0.010 0.000 1.100 41 I CA 1.457 62.752 61.300 -0.008 0.000 1.374 41 I CB -0.502 37.495 38.000 -0.004 0.000 1.057 41 I HN -0.001 nan 8.210 nan 0.000 0.413 42 R N 1.630 122.121 120.500 -0.016 0.000 2.249 42 R HA -0.137 4.203 4.340 -0.000 0.000 0.230 42 R C 0.937 177.227 176.300 -0.016 0.000 1.121 42 R CA 1.160 57.251 56.100 -0.015 0.000 0.997 42 R CB -0.264 30.025 30.300 -0.018 0.000 0.867 42 R HN 0.601 nan 8.270 nan 0.000 0.465 43 Q N 0.818 120.608 119.800 -0.016 0.000 3.035 43 Q HA 0.113 4.453 4.340 -0.000 0.000 0.354 43 Q C -1.090 174.899 176.000 -0.017 0.000 1.247 43 Q CA -0.049 55.744 55.803 -0.017 0.000 1.068 43 Q CB 0.506 29.234 28.738 -0.016 0.000 1.424 43 Q HN -0.134 nan 8.270 nan 0.000 0.486 44 K N 0.099 120.488 120.400 -0.018 0.000 2.827 44 K HA 0.397 4.717 4.320 -0.000 0.000 0.186 44 K C -0.597 175.987 176.600 -0.026 0.000 1.093 44 K CA -0.204 56.072 56.287 -0.019 0.000 0.993 44 K CB 1.476 33.971 32.500 -0.009 0.000 1.199 44 K HN 0.363 nan 8.250 nan 0.000 0.598 45 G N 0.606 109.383 108.800 -0.039 0.000 2.644 45 G HA2 0.487 4.447 3.960 -0.000 0.000 0.307 45 G HA3 0.487 4.447 3.960 -0.000 0.000 0.307 45 G C -0.498 174.358 174.900 -0.073 0.000 1.250 45 G CA -0.879 44.191 45.100 -0.051 0.000 0.996 45 G HN 0.361 nan 8.290 nan 0.000 0.489 46 R N -0.531 119.913 120.500 -0.094 0.000 2.971 46 R HA 0.374 4.714 4.340 -0.000 0.000 0.278 46 R C 0.180 176.364 176.300 -0.193 0.000 1.022 46 R CA 0.622 56.644 56.100 -0.131 0.000 1.187 46 R CB 0.195 30.405 30.300 -0.151 0.000 1.126 46 R HN 0.728 nan 8.270 nan 0.000 0.510 47 K N -1.011 119.244 120.400 -0.242 0.000 2.617 47 K HA 0.366 4.686 4.320 -0.000 0.000 0.293 47 K C -1.602 174.805 176.600 -0.323 0.000 1.034 47 K CA -0.806 55.305 56.287 -0.294 0.000 0.884 47 K CB 0.681 33.111 32.500 -0.118 0.000 1.541 47 K HN 0.158 nan 8.250 nan 0.000 0.409 48 F N 1.354 121.302 119.950 -0.004 0.000 2.404 48 F HA 0.387 4.913 4.527 -0.000 0.000 0.354 48 F C -0.130 175.666 175.800 -0.007 0.000 1.122 48 F CA -0.915 57.081 58.000 -0.006 0.000 1.080 48 F CB 1.662 40.658 39.000 -0.007 0.000 1.131 48 F HN 0.298 nan 8.300 nan 0.000 0.471 49 V N 4.477 124.521 119.914 0.217 0.000 2.785 49 V HA 0.564 4.684 4.120 -0.000 0.000 0.300 49 V C -0.428 175.720 176.094 0.091 0.000 1.062 49 V CA -0.736 61.629 62.300 0.108 0.000 1.029 49 V CB 1.569 33.432 31.823 0.067 0.000 1.024 49 V HN 0.554 nan 8.190 nan 0.000 0.477 50 L N 2.799 124.049 121.223 0.046 0.000 2.434 50 L HA 0.820 5.160 4.340 -0.000 0.000 0.260 50 L C 0.458 177.328 176.870 -0.001 0.000 0.983 50 L CA 0.267 55.114 54.840 0.013 0.000 0.820 50 L CB 1.456 43.520 42.059 0.007 0.000 1.361 50 L HN 1.268 nan 8.230 nan 0.000 0.410 51 A N 2.764 125.575 122.820 -0.015 0.000 3.420 51 A HA -0.300 4.020 4.320 -0.000 0.000 0.269 51 A C 1.296 178.874 177.584 -0.011 0.000 1.122 51 A CA 2.106 54.134 52.037 -0.015 0.000 1.023 51 A CB -1.869 17.124 19.000 -0.011 0.000 1.099 51 A HN 0.773 nan 8.150 nan 0.000 0.860 52 K N -1.374 119.022 120.400 -0.008 0.000 2.462 52 K HA 0.183 4.503 4.320 -0.000 0.000 0.201 52 K C -1.058 175.535 176.600 -0.012 0.000 1.268 52 K CA 0.313 56.594 56.287 -0.009 0.000 0.933 52 K CB 0.295 32.793 32.500 -0.003 0.000 1.162 52 K HN 0.447 nan 8.250 nan 0.000 0.527 53 P HA -0.117 nan 4.420 nan 0.000 0.221 53 P C 0.319 177.606 177.300 -0.021 0.000 1.150 53 P CA 1.065 64.160 63.100 -0.009 0.000 0.800 53 P CB 0.248 31.950 31.700 0.002 0.000 0.787 54 E N 0.008 120.193 120.200 -0.024 0.000 2.273 54 E HA -0.167 4.183 4.350 -0.000 0.000 0.198 54 E C 1.932 178.517 176.600 -0.025 0.000 1.002 54 E CA 1.331 57.714 56.400 -0.028 0.000 0.828 54 E CB -0.249 29.435 29.700 -0.026 0.000 0.747 54 E HN 0.304 nan 8.360 nan 0.000 0.491 55 A N 0.880 123.686 122.820 -0.024 0.000 1.909 55 A HA -0.065 4.255 4.320 -0.000 0.000 0.210 55 A C 1.967 179.532 177.584 -0.033 0.000 1.273 55 A CA 0.569 52.590 52.037 -0.026 0.000 0.654 55 A CB -0.261 18.723 19.000 -0.027 0.000 0.945 55 A HN 0.028 nan 8.150 nan 0.000 0.471 56 E N 0.473 120.652 120.200 -0.035 0.000 2.136 56 E HA -0.242 4.108 4.350 -0.000 0.000 0.208 56 E C 2.158 178.740 176.600 -0.031 0.000 1.035 56 E CA 1.976 58.351 56.400 -0.041 0.000 0.838 56 E CB -0.236 29.450 29.700 -0.024 0.000 0.748 56 E HN 0.552 nan 8.360 nan 0.000 0.459 57 R N -0.447 120.038 120.500 -0.024 0.000 2.062 57 R HA -0.047 4.293 4.340 -0.000 0.000 0.231 57 R C 2.376 178.664 176.300 -0.020 0.000 1.136 57 R CA 1.220 57.306 56.100 -0.024 0.000 0.948 57 R CB -0.435 29.842 30.300 -0.038 0.000 0.845 57 R HN 0.230 nan 8.270 nan 0.000 0.430 58 I N 1.696 122.253 120.570 -0.021 0.000 2.367 58 I HA -0.312 3.858 4.170 -0.000 0.000 0.256 58 I C 1.935 178.056 176.117 0.006 0.000 1.132 58 I CA 1.567 62.860 61.300 -0.010 0.000 1.397 58 I CB -0.534 37.460 38.000 -0.011 0.000 1.074 58 I HN 0.206 nan 8.210 nan 0.000 0.435 59 K N 0.199 120.600 120.400 0.001 0.000 2.486 59 K HA 0.058 4.378 4.320 -0.000 0.000 0.194 59 K C 0.676 177.311 176.600 0.058 0.000 1.033 59 K CA 0.411 56.710 56.287 0.021 0.000 1.004 59 K CB 0.185 32.662 32.500 -0.039 0.000 0.798 59 K HN 0.304 nan 8.250 nan 0.000 0.495 60 L N 2.217 123.466 121.223 0.043 0.000 2.839 60 L HA 0.175 4.515 4.340 -0.000 0.000 0.259 60 L C 1.010 177.921 176.870 0.068 0.000 1.369 60 L CA -0.314 54.563 54.840 0.061 0.000 0.845 60 L CB 0.333 42.421 42.059 0.048 0.000 1.181 60 L HN -0.004 nan 8.230 nan 0.000 0.529 61 L N -1.460 119.809 121.223 0.077 0.000 1.886 61 L HA -0.144 4.196 4.340 -0.000 0.000 0.226 61 L C 2.052 179.044 176.870 0.203 0.000 1.091 61 L CA 1.228 56.132 54.840 0.107 0.000 0.799 61 L CB -0.846 41.267 42.059 0.090 0.000 0.889 61 L HN 0.193 nan 8.230 nan 0.000 0.429 62 L N 0.452 121.769 121.223 0.157 0.000 2.043 62 L HA -0.135 4.205 4.340 -0.000 0.000 0.212 62 L C 0.129 177.092 176.870 0.156 0.000 1.075 62 L CA 1.386 56.309 54.840 0.137 0.000 0.752 62 L CB -2.456 39.638 42.059 0.058 0.000 0.891 62 L HN 0.425 nan 8.230 nan 0.000 0.432 63 P HA -0.234 nan 4.420 nan 0.000 0.220 63 P C 0.150 177.575 177.300 0.209 0.000 1.144 63 P CA 0.996 64.170 63.100 0.123 0.000 0.800 63 P CB -0.044 31.711 31.700 0.092 0.000 0.772 64 Y N -0.941 119.369 120.300 0.016 0.000 2.794 64 Y HA -0.045 4.505 4.550 -0.000 0.000 0.392 64 Y C 0.987 176.896 175.900 0.016 0.000 1.591 64 Y CA 1.468 59.577 58.100 0.014 0.000 1.380 64 Y CB -1.444 37.023 38.460 0.012 0.000 1.783 64 Y HN 0.448 nan 8.280 nan 0.000 0.359 65 E N 0.000 120.248 120.200 0.081 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