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 2xzn_1_X DATA FIRST_RESID 7 DATA SEQUENCE TLAKAGKVRK QTPKVEKKDK PRKTPKGRSY KRILYNRRYA PHILATDPKK DATA SEQUENCE RKSPNWHAGK KEKMDAAA 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 7 T HA 0.000 nan 4.350 nan 0.000 0.228 7 T C 0.000 174.700 174.700 0.000 0.000 1.109 7 T CA 0.000 62.100 62.100 0.000 0.000 1.349 7 T CB 0.000 68.868 68.868 0.000 0.000 0.612 8 L N -0.910 120.314 121.223 0.000 0.000 1.261 8 L HA 0.477 4.817 4.340 0.000 0.000 0.045 8 L C 1.766 178.636 176.870 0.000 0.000 1.565 8 L CA 1.295 56.135 54.840 0.000 0.000 1.094 8 L CB -1.245 40.814 42.059 0.000 0.000 2.175 8 L HN 0.753 nan 8.230 nan 0.000 0.429 9 A N 0.074 122.894 122.820 0.000 0.000 2.194 9 A HA -0.215 4.105 4.320 0.000 0.000 0.220 9 A C 1.828 179.412 177.584 0.000 0.000 1.162 9 A CA 1.998 54.035 52.037 0.000 0.000 0.674 9 A CB -0.690 18.310 19.000 0.000 0.000 0.789 9 A HN 0.388 nan 8.150 nan 0.000 0.470 10 K N 0.106 120.506 120.400 0.000 0.000 2.504 10 K HA 0.335 4.655 4.320 0.000 0.000 0.199 10 K C 0.394 176.994 176.600 0.000 0.000 1.028 10 K CA 0.206 56.493 56.287 0.000 0.000 1.164 10 K CB -0.311 32.189 32.500 0.000 0.000 0.877 10 K HN 0.439 nan 8.250 nan 0.000 0.508 11 A N 0.371 123.191 122.820 0.000 0.000 2.524 11 A HA 0.330 4.651 4.320 0.000 0.000 0.250 11 A C 1.054 178.638 177.584 -0.000 0.000 1.078 11 A CA 0.579 52.616 52.037 0.000 0.000 0.761 11 A CB -0.397 18.603 19.000 -0.000 0.000 1.012 11 A HN 0.546 nan 8.150 nan 0.000 0.500 12 G N 2.279 111.079 108.800 0.000 0.000 2.258 12 G HA2 -0.381 3.579 3.960 0.000 0.000 0.274 12 G HA3 -0.381 3.579 3.960 0.000 0.000 0.274 12 G C 1.034 175.934 174.900 -0.000 0.000 1.021 12 G CA 1.064 46.164 45.100 -0.000 0.000 0.798 12 G HN 1.251 nan 8.290 nan 0.000 0.507 13 K N -0.458 119.942 120.400 0.000 0.000 2.107 13 K HA -0.175 4.145 4.320 0.000 0.000 0.211 13 K C 2.393 178.993 176.600 0.000 0.000 1.049 13 K CA 2.208 58.495 56.287 0.000 0.000 0.927 13 K CB -0.299 32.201 32.500 0.000 0.000 0.714 13 K HN 0.366 nan 8.250 nan 0.000 0.452 14 V N 1.326 121.240 119.914 0.000 0.000 2.214 14 V HA -0.272 3.848 4.120 0.000 0.000 0.245 14 V C 2.660 178.754 176.094 0.000 0.000 1.047 14 V CA 2.288 64.588 62.300 0.000 0.000 0.998 14 V CB -0.633 31.190 31.823 0.001 0.000 0.633 14 V HN 0.430 nan 8.190 nan 0.000 0.446 15 R N -0.265 120.235 120.500 -0.000 0.000 2.119 15 R HA -0.229 4.111 4.340 0.000 0.000 0.246 15 R C 2.419 178.718 176.300 -0.001 0.000 1.146 15 R CA 1.982 58.082 56.100 -0.001 0.000 0.962 15 R CB -0.315 29.984 30.300 -0.001 0.000 0.863 15 R HN 0.536 nan 8.270 nan 0.000 0.442 16 K N 0.156 120.555 120.400 -0.001 0.000 2.063 16 K HA -0.209 4.111 4.320 0.000 0.000 0.208 16 K C 2.046 178.646 176.600 -0.001 0.000 1.048 16 K CA 1.571 57.858 56.287 -0.001 0.000 0.928 16 K CB -0.088 32.411 32.500 -0.001 0.000 0.713 16 K HN 0.349 nan 8.250 nan 0.000 0.442 17 Q N 0.256 120.056 119.800 -0.000 0.000 2.435 17 Q HA -0.003 4.337 4.340 0.000 0.000 0.207 17 Q C -0.007 175.993 176.000 -0.000 0.000 0.956 17 Q CA 0.477 56.280 55.803 -0.000 0.000 0.917 17 Q CB 0.245 28.983 28.738 0.000 0.000 0.997 17 Q HN 0.152 nan 8.270 nan 0.000 0.497 18 T N 3.784 118.338 114.554 -0.000 0.000 2.794 18 T HA 0.177 4.527 4.350 0.000 0.000 0.296 18 T C -2.152 172.548 174.700 -0.001 0.000 0.949 18 T CA -1.114 60.985 62.100 -0.001 0.000 1.101 18 T CB 0.890 69.757 68.868 -0.001 0.000 0.905 18 T HN 0.095 nan 8.240 nan 0.000 0.516 19 P HA 0.186 nan 4.420 nan 0.000 0.275 19 P C -0.459 176.840 177.300 -0.002 0.000 1.276 19 P CA -0.462 62.637 63.100 -0.001 0.000 0.782 19 P CB 0.515 32.214 31.700 -0.001 0.000 0.851 20 K N 3.681 124.080 120.400 -0.002 0.000 2.307 20 K HA 0.189 4.509 4.320 0.000 0.000 0.285 20 K C -0.243 176.356 176.600 -0.003 0.000 1.073 20 K CA -0.347 55.939 56.287 -0.003 0.000 0.996 20 K CB -0.041 32.457 32.500 -0.003 0.000 0.994 20 K HN 0.208 nan 8.250 nan 0.000 0.452 21 V N 3.657 123.569 119.914 -0.003 0.000 2.834 21 V HA 0.161 4.281 4.120 0.000 0.000 0.301 21 V C 0.431 176.523 176.094 -0.004 0.000 1.066 21 V CA -0.581 61.717 62.300 -0.004 0.000 1.052 21 V CB 1.440 33.261 31.823 -0.004 0.000 1.021 21 V HN 0.732 nan 8.190 nan 0.000 0.480 22 E N 1.909 122.106 120.200 -0.005 0.000 2.250 22 E HA 0.451 4.801 4.350 0.000 0.000 0.265 22 E C -0.582 176.014 176.600 -0.007 0.000 1.033 22 E CA -0.699 55.698 56.400 -0.006 0.000 0.888 22 E CB 1.249 30.946 29.700 -0.005 0.000 1.151 22 E HN 0.479 nan 8.360 nan 0.000 0.412 23 K N 1.200 121.596 120.400 -0.007 0.000 2.156 23 K HA 0.235 4.555 4.320 0.000 0.000 0.271 23 K C -0.285 176.309 176.600 -0.009 0.000 0.995 23 K CA -0.485 55.797 56.287 -0.008 0.000 0.890 23 K CB 1.052 33.547 32.500 -0.009 0.000 1.073 23 K HN 0.098 nan 8.250 nan 0.000 0.454 24 K N 3.752 124.146 120.400 -0.010 0.000 2.255 24 K HA -0.072 4.248 4.320 0.000 0.000 0.269 24 K C -0.235 176.359 176.600 -0.010 0.000 1.158 24 K CA 0.213 56.494 56.287 -0.010 0.000 1.155 24 K CB -0.372 32.121 32.500 -0.012 0.000 0.889 24 K HN 0.601 nan 8.250 nan 0.000 0.440 25 D N 4.644 125.039 120.400 -0.009 0.000 2.518 25 D HA -0.122 4.518 4.640 0.000 0.000 0.270 25 D C -0.252 176.043 176.300 -0.009 0.000 1.338 25 D CA 0.319 54.313 54.000 -0.009 0.000 0.983 25 D CB 0.308 41.104 40.800 -0.008 0.000 1.126 25 D HN 0.265 nan 8.370 nan 0.000 0.543 26 K N 3.401 123.795 120.400 -0.009 0.000 2.369 26 K HA -0.167 4.153 4.320 0.000 0.000 0.245 26 K C -1.374 175.221 176.600 -0.008 0.000 1.112 26 K CA -0.492 55.790 56.287 -0.008 0.000 1.179 26 K CB 0.344 32.840 32.500 -0.007 0.000 0.734 26 K HN 0.365 nan 8.250 nan 0.000 0.502 27 P HA -0.155 nan 4.420 nan 0.000 0.213 27 P C 0.778 178.074 177.300 -0.006 0.000 1.170 27 P CA 1.066 64.161 63.100 -0.009 0.000 0.898 27 P CB 0.354 32.047 31.700 -0.012 0.000 0.787 28 R N -0.966 119.531 120.500 -0.005 0.000 1.895 28 R HA 0.371 4.711 4.340 0.000 0.000 0.129 28 R C 0.547 176.848 176.300 0.001 0.000 2.021 28 R CA 0.595 56.694 56.100 -0.002 0.000 1.709 28 R CB -0.399 29.900 30.300 -0.001 0.000 1.397 28 R HN 0.221 nan 8.270 nan 0.000 0.484 29 K N -0.882 119.521 120.400 0.006 0.000 2.578 29 K HA 0.417 4.737 4.320 0.000 0.000 0.287 29 K C -1.487 175.126 176.600 0.022 0.000 1.010 29 K CA -0.655 55.638 56.287 0.009 0.000 0.889 29 K CB 1.648 34.154 32.500 0.010 0.000 1.514 29 K HN -0.012 nan 8.250 nan 0.000 0.424 30 T N 3.324 117.893 114.554 0.023 0.000 2.893 30 T HA 0.324 4.674 4.350 0.000 0.000 0.324 30 T C -2.555 172.180 174.700 0.058 0.000 1.082 30 T CA -1.250 60.881 62.100 0.052 0.000 0.983 30 T CB 0.935 69.816 68.868 0.021 0.000 1.005 30 T HN 0.451 nan 8.240 nan 0.000 0.475 31 P HA 0.080 nan 4.420 nan 0.000 0.258 31 P C -0.566 176.800 177.300 0.110 0.000 1.187 31 P CA -0.180 62.977 63.100 0.095 0.000 0.767 31 P CB 0.597 32.359 31.700 0.103 0.000 0.770 32 K N 2.759 123.186 120.400 0.045 0.000 2.316 32 K HA 0.643 4.963 4.320 0.000 0.000 0.267 32 K C 0.618 177.241 176.600 0.039 0.000 1.025 32 K CA -0.157 56.138 56.287 0.014 0.000 0.896 32 K CB 1.656 34.134 32.500 -0.037 0.000 1.124 32 K HN 0.876 nan 8.250 nan 0.000 0.451 33 G N 1.349 110.191 108.800 0.071 0.000 2.339 33 G HA2 -0.135 3.825 3.960 0.000 0.000 0.275 33 G HA3 -0.135 3.825 3.960 0.000 0.000 0.275 33 G C 0.328 175.282 174.900 0.089 0.000 1.323 33 G CA -0.459 44.678 45.100 0.062 0.000 0.927 33 G HN 0.455 nan 8.290 nan 0.000 0.486 34 R N 0.138 120.677 120.500 0.064 0.000 2.211 34 R HA -0.142 4.198 4.340 0.000 0.000 0.240 34 R C 2.359 178.704 176.300 0.074 0.000 1.144 34 R CA 2.912 59.048 56.100 0.061 0.000 0.992 34 R CB -0.681 29.642 30.300 0.038 0.000 0.869 34 R HN 0.755 nan 8.270 nan 0.000 0.462 35 S N -0.216 115.534 115.700 0.083 0.000 2.355 35 S HA -0.211 4.259 4.470 0.000 0.000 0.222 35 S C 1.949 176.609 174.600 0.099 0.000 1.031 35 S CA 0.970 59.219 58.200 0.082 0.000 0.993 35 S CB -0.901 62.347 63.200 0.079 0.000 0.859 35 S HN 0.530 nan 8.310 nan 0.000 0.453 36 Y N 2.908 123.221 120.300 0.023 0.000 2.145 36 Y HA -0.038 4.512 4.550 0.000 0.000 0.286 36 Y C 2.314 178.235 175.900 0.035 0.000 1.145 36 Y CA 1.730 59.843 58.100 0.021 0.000 1.148 36 Y CB -0.255 38.214 38.460 0.014 0.000 0.981 36 Y HN 0.045 nan 8.280 nan 0.000 0.507 37 K N 0.333 120.808 120.400 0.125 0.000 2.209 37 K HA -0.190 4.130 4.320 0.000 0.000 0.204 37 K C 2.223 178.850 176.600 0.045 0.000 1.048 37 K CA 1.299 57.629 56.287 0.072 0.000 0.940 37 K CB -0.373 32.189 32.500 0.104 0.000 0.729 37 K HN 0.402 nan 8.250 nan 0.000 0.451 38 R N 0.964 121.493 120.500 0.047 0.000 2.057 38 R HA -0.011 4.329 4.340 0.000 0.000 0.229 38 R C 2.368 178.702 176.300 0.056 0.000 1.136 38 R CA 1.008 57.160 56.100 0.088 0.000 0.952 38 R CB -0.246 30.097 30.300 0.072 0.000 0.848 38 R HN 0.044 nan 8.270 nan 0.000 0.430 39 I N 1.382 121.919 120.570 -0.055 0.000 2.151 39 I HA -0.356 3.814 4.170 0.000 0.000 0.243 39 I C 2.339 178.356 176.117 -0.168 0.000 1.080 39 I CA 1.387 62.615 61.300 -0.120 0.000 1.339 39 I CB -0.411 37.468 38.000 -0.203 0.000 1.039 39 I HN 0.257 nan 8.210 nan 0.000 0.409 40 L N -0.430 120.644 121.223 -0.249 0.000 1.989 40 L HA -0.274 4.066 4.340 0.000 0.000 0.211 40 L C 2.793 179.575 176.870 -0.146 0.000 1.071 40 L CA 1.676 56.371 54.840 -0.242 0.000 0.749 40 L CB -1.003 40.905 42.059 -0.251 0.000 0.890 40 L HN 0.244 nan 8.230 nan 0.000 0.431 41 Y N 1.779 122.008 120.300 -0.118 0.000 2.139 41 Y HA -0.322 4.228 4.550 0.000 0.000 0.282 41 Y C 2.495 178.372 175.900 -0.038 0.000 1.179 41 Y CA 1.784 59.865 58.100 -0.030 0.000 1.161 41 Y CB -0.499 37.983 38.460 0.037 0.000 0.970 41 Y HN 0.278 nan 8.280 nan 0.000 0.511 42 N N 0.604 119.159 118.700 -0.243 0.000 2.135 42 N HA -0.163 4.577 4.740 0.000 0.000 0.186 42 N C 1.932 177.333 175.510 -0.181 0.000 1.027 42 N CA 1.748 54.648 53.050 -0.250 0.000 0.849 42 N CB -0.553 37.888 38.487 -0.076 0.000 1.002 42 N HN 0.611 nan 8.380 nan 0.000 0.425 43 R N 1.554 121.957 120.500 -0.163 0.000 2.237 43 R HA -0.005 4.335 4.340 0.000 0.000 0.219 43 R C 1.913 178.097 176.300 -0.193 0.000 1.080 43 R CA 1.138 57.162 56.100 -0.127 0.000 0.995 43 R CB -0.038 30.186 30.300 -0.125 0.000 0.875 43 R HN 0.334 nan 8.270 nan 0.000 0.462 44 R N -1.923 118.383 120.500 -0.323 0.000 2.756 44 R HA 0.108 4.448 4.340 0.000 0.000 0.170 44 R C 0.535 176.627 176.300 -0.348 0.000 0.800 44 R CA -0.252 55.609 56.100 -0.398 0.000 1.052 44 R CB -0.218 29.715 30.300 -0.612 0.000 1.437 44 R HN 0.131 nan 8.270 nan 0.000 0.607 45 Y N 2.056 122.233 120.300 -0.204 0.000 2.493 45 Y HA 0.522 5.072 4.550 0.000 0.000 0.275 45 Y C 0.605 176.266 175.900 -0.398 0.000 1.183 45 Y CA -1.251 56.745 58.100 -0.174 0.000 1.258 45 Y CB 0.013 38.522 38.460 0.081 0.000 1.108 45 Y HN 0.245 nan 8.280 nan 0.000 0.521 46 A N 2.124 124.670 122.820 -0.457 0.000 2.440 46 A HA 0.231 4.551 4.320 0.000 0.000 0.251 46 A C -0.940 176.539 177.584 -0.175 0.000 1.089 46 A CA -1.142 50.639 52.037 -0.427 0.000 0.779 46 A CB 0.241 19.085 19.000 -0.260 0.000 1.022 46 A HN 0.102 nan 8.150 nan 0.000 0.492 47 P HA -0.284 nan 4.420 nan 0.000 0.219 47 P C 0.863 178.193 177.300 0.050 0.000 1.145 47 P CA 2.099 65.220 63.100 0.036 0.000 0.813 47 P CB -0.356 31.389 31.700 0.075 0.000 0.771 48 H N -1.090 117.967 119.070 -0.022 0.000 2.502 48 H HA 0.108 4.664 4.556 0.000 0.000 0.283 48 H C 1.905 177.230 175.328 -0.005 0.000 1.015 48 H CA 0.511 56.552 56.048 -0.012 0.000 1.298 48 H CB -0.951 28.803 29.762 -0.015 0.000 1.411 48 H HN 0.213 nan 8.280 nan 0.000 0.556 49 I N 0.634 120.987 120.570 -0.362 0.000 3.035 49 I HA -0.057 4.113 4.170 0.000 0.000 0.271 49 I C 2.006 178.073 176.117 -0.084 0.000 1.190 49 I CA 0.268 61.430 61.300 -0.230 0.000 1.472 49 I CB 0.153 37.973 38.000 -0.299 0.000 1.116 49 I HN 0.085 nan 8.210 nan 0.000 0.443 50 L N 0.552 121.742 121.223 -0.055 0.000 2.554 50 L HA 0.057 4.397 4.340 0.000 0.000 0.226 50 L C 2.578 179.448 176.870 -0.000 0.000 1.137 50 L CA 0.265 55.103 54.840 -0.003 0.000 0.863 50 L CB -0.446 41.624 42.059 0.019 0.000 0.985 50 L HN 0.186 nan 8.230 nan 0.000 0.451 51 A N -0.203 122.616 122.820 -0.002 0.000 1.835 51 A HA -0.011 4.309 4.320 0.000 0.000 0.213 51 A C 1.358 178.946 177.584 0.006 0.000 1.210 51 A CA 0.945 52.991 52.037 0.014 0.000 0.605 51 A CB -0.591 18.431 19.000 0.037 0.000 0.860 51 A HN 0.279 nan 8.150 nan 0.000 0.447 52 T N 2.147 116.701 114.554 0.001 0.000 2.856 52 T HA 0.214 4.564 4.350 0.000 0.000 0.306 52 T C -0.352 174.340 174.700 -0.014 0.000 1.062 52 T CA -0.216 61.880 62.100 -0.007 0.000 1.083 52 T CB 0.065 68.925 68.868 -0.014 0.000 0.984 52 T HN 0.442 nan 8.240 nan 0.000 0.542 53 D N 3.381 123.772 120.400 -0.016 0.000 2.749 53 D HA -0.074 4.566 4.640 0.000 0.000 0.222 53 D C -1.374 174.915 176.300 -0.017 0.000 1.131 53 D CA -0.502 53.488 54.000 -0.017 0.000 0.845 53 D CB 0.396 41.182 40.800 -0.023 0.000 1.196 53 D HN 0.343 nan 8.370 nan 0.000 0.503 54 P HA 0.008 nan 4.420 nan 0.000 0.251 54 P C 0.538 177.833 177.300 -0.009 0.000 1.223 54 P CA 0.558 63.654 63.100 -0.005 0.000 0.796 54 P CB 0.449 32.147 31.700 -0.002 0.000 1.068 55 K N 0.104 120.494 120.400 -0.017 0.000 2.354 55 K HA 0.160 4.480 4.320 0.000 0.000 0.194 55 K C 1.194 177.773 176.600 -0.034 0.000 1.038 55 K CA 0.381 56.655 56.287 -0.021 0.000 1.052 55 K CB 0.489 32.978 32.500 -0.019 0.000 0.861 55 K HN 0.093 nan 8.250 nan 0.000 0.535 56 K N 1.608 121.982 120.400 -0.042 0.000 2.564 56 K HA 0.112 4.432 4.320 0.000 0.000 0.205 56 K C -0.484 176.063 176.600 -0.088 0.000 1.053 56 K CA -0.242 56.006 56.287 -0.065 0.000 1.072 56 K CB 0.823 33.287 32.500 -0.060 0.000 0.822 56 K HN 0.097 nan 8.250 nan 0.000 0.497 57 R N 1.088 121.545 120.500 -0.072 0.000 2.368 57 R HA 0.333 4.673 4.340 0.000 0.000 0.302 57 R C -0.616 175.621 176.300 -0.106 0.000 1.002 57 R CA -0.790 55.260 56.100 -0.084 0.000 0.929 57 R CB 0.934 31.210 30.300 -0.041 0.000 1.073 57 R HN -0.185 nan 8.270 nan 0.000 0.464 58 K N 1.266 121.560 120.400 -0.177 0.000 2.344 58 K HA 0.040 4.360 4.320 0.000 0.000 0.260 58 K C -0.088 176.514 176.600 0.003 0.000 0.988 58 K CA 0.004 56.154 56.287 -0.229 0.000 0.909 58 K CB 0.375 32.498 32.500 -0.628 0.000 0.968 58 K HN 0.464 nan 8.250 nan 0.000 0.505 59 S N 2.844 118.595 115.700 0.086 0.000 2.474 59 S HA 0.087 4.557 4.470 0.000 0.000 0.276 59 S C -1.607 173.161 174.600 0.281 0.000 1.227 59 S CA -1.214 57.089 58.200 0.171 0.000 1.050 59 S CB 0.711 64.009 63.200 0.164 0.000 0.939 59 S HN 0.455 nan 8.310 nan 0.000 0.490 60 P HA -0.078 nan 4.420 nan 0.000 0.247 60 P C 0.140 177.503 177.300 0.106 0.000 1.215 60 P CA 0.990 64.166 63.100 0.127 0.000 0.752 60 P CB -0.056 31.675 31.700 0.052 0.000 0.927 61 N N -1.728 117.051 118.700 0.132 0.000 2.228 61 N HA 0.032 4.772 4.740 0.000 0.000 0.237 61 N C 0.470 176.019 175.510 0.065 0.000 1.382 61 N CA -0.557 52.530 53.050 0.062 0.000 0.787 61 N CB -0.439 38.078 38.487 0.049 0.000 1.320 61 N HN 0.000 nan 8.380 nan 0.000 0.507 62 W N 0.345 121.625 121.300 -0.033 0.000 2.465 62 W HA 0.186 4.846 4.660 0.000 0.000 0.268 62 W C 0.082 176.553 176.519 -0.079 0.000 1.242 62 W CA 0.884 58.180 57.345 -0.080 0.000 1.248 62 W CB -0.362 29.011 29.460 -0.144 0.000 1.118 62 W HN 0.088 nan 8.180 nan 0.000 0.587 63 H N 1.797 120.355 119.070 -0.854 0.000 3.262 63 H HA 0.280 4.836 4.556 0.000 0.000 0.270 63 H C 1.785 176.894 175.328 -0.364 0.000 1.431 63 H CA 0.615 56.155 56.048 -0.846 0.000 1.237 63 H CB -0.545 28.738 29.762 -0.798 0.000 1.443 63 H HN 0.343 nan 8.280 nan 0.000 0.609 64 A N 0.423 123.162 122.820 -0.134 0.000 2.298 64 A HA -0.081 4.239 4.320 0.000 0.000 0.215 64 A C 2.014 179.569 177.584 -0.049 0.000 1.193 64 A CA 1.171 53.178 52.037 -0.051 0.000 0.697 64 A CB -0.453 18.538 19.000 -0.015 0.000 0.774 64 A HN 0.679 nan 8.150 nan 0.000 0.492 65 G N -1.399 107.359 108.800 -0.070 0.000 2.135 65 G HA2 -0.179 3.781 3.960 0.000 0.000 0.183 65 G HA3 -0.179 3.781 3.960 0.000 0.000 0.183 65 G C -0.126 174.748 174.900 -0.044 0.000 1.004 65 G CA -0.007 45.056 45.100 -0.061 0.000 0.677 65 G HN 0.590 nan 8.290 nan 0.000 0.512 66 K N 1.220 121.595 120.400 -0.042 0.000 2.262 66 K HA 0.253 4.573 4.320 0.000 0.000 0.288 66 K C 1.717 178.315 176.600 -0.002 0.000 1.090 66 K CA 0.151 56.430 56.287 -0.013 0.000 0.918 66 K CB 0.711 33.212 32.500 0.002 0.000 1.139 66 K HN 0.567 nan 8.250 nan 0.000 0.462 67 K N 1.243 121.640 120.400 -0.004 0.000 2.218 67 K HA -0.237 4.083 4.320 0.000 0.000 0.205 67 K C 0.887 177.497 176.600 0.018 0.000 1.046 67 K CA 1.388 57.675 56.287 -0.002 0.000 0.933 67 K CB 0.066 32.564 32.500 -0.004 0.000 0.728 67 K HN 0.307 nan 8.250 nan 0.000 0.454 68 E N 1.162 121.379 120.200 0.028 0.000 2.158 68 E HA -0.004 4.346 4.350 0.000 0.000 0.191 68 E C 1.299 177.940 176.600 0.069 0.000 0.982 68 E CA 1.081 57.506 56.400 0.042 0.000 0.823 68 E CB 0.248 29.971 29.700 0.038 0.000 0.766 68 E HN 0.361 nan 8.360 nan 0.000 0.468 69 K N -0.746 119.708 120.400 0.089 0.000 2.361 69 K HA 0.131 4.451 4.320 0.000 0.000 0.194 69 K C 1.675 178.382 176.600 0.180 0.000 1.032 69 K CA 0.094 56.475 56.287 0.156 0.000 1.048 69 K CB 0.167 32.794 32.500 0.211 0.000 0.842 69 K HN 0.039 nan 8.250 nan 0.000 0.526 70 M N 1.619 121.285 119.600 0.110 0.000 2.132 70 M HA -0.117 4.363 4.480 0.000 0.000 0.263 70 M C 1.095 177.442 176.300 0.079 0.000 1.065 70 M CA 1.787 57.138 55.300 0.084 0.000 1.122 70 M CB 0.151 32.741 32.600 -0.017 0.000 1.365 70 M HN 0.016 nan 8.290 nan 0.000 0.411 71 D N -0.429 120.010 120.400 0.065 0.000 2.183 71 D HA 0.041 4.681 4.640 0.000 0.000 0.205 71 D C 1.905 178.255 176.300 0.083 0.000 0.962 71 D CA 1.281 55.315 54.000 0.055 0.000 0.849 71 D CB -0.164 40.657 40.800 0.034 0.000 0.978 71 D HN 0.444 nan 8.370 nan 0.000 0.488 72 A N 1.405 124.290 122.820 0.107 0.000 1.978 72 A HA -0.072 4.248 4.320 0.000 0.000 0.220 72 A C 2.289 179.958 177.584 0.142 0.000 1.170 72 A CA 2.020 54.124 52.037 0.111 0.000 0.636 72 A CB -0.406 18.663 19.000 0.115 0.000 0.810 72 A HN 0.245 nan 8.150 nan 0.000 0.448 73 A N -0.239 122.715 122.820 0.223 0.000 1.855 73 A HA 0.492 4.812 4.320 0.000 0.000 0.213 73 A C 1.732 179.428 177.584 0.187 0.000 1.195 73 A CA 1.200 53.405 52.037 0.280 0.000 0.610 73 A CB -1.001 18.326 19.000 0.545 0.000 0.837 73 A HN 1.005 nan 8.150 nan 0.000 0.444 74 A N 0.000 122.906 122.820 0.143 0.000 0.000 74 A HA 0.000 4.320 4.320 0.000 0.000 0.000 74 A CA 0.000 52.083 52.037 0.076 0.000 0.000 74 A CB 0.000 19.018 19.000 0.030 0.000 0.000 74 A HN 0.000 nan 8.150 nan 0.000 0.000