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 1whz_1_A DATA FIRST_RESID 2 DATA SEQUENCE WXPPRPEEVA RKLRRLGFVE RXAKGGHRLY THPDGRIVVV PFHSGELPKG DATA SEQUENCE TFKRILRDAG LTEEEFHNL 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 W HA 0.000 nan 4.660 nan 0.000 0.000 2 W C 0.000 176.500 176.519 -0.031 0.000 0.000 2 W CA 0.000 57.339 57.345 -0.010 0.000 0.000 2 W CB 0.000 29.457 29.460 -0.005 0.000 0.000 5 P HA 0.314 nan 4.420 nan 0.000 0.272 5 P C -0.364 176.832 177.300 -0.175 0.000 1.223 5 P CA -0.432 62.464 63.100 -0.340 0.000 0.784 5 P CB 0.812 32.256 31.700 -0.426 0.000 0.923 6 R N 3.156 123.606 120.500 -0.084 0.000 2.340 6 R HA 0.151 4.490 4.340 -0.002 0.000 0.300 6 R C -1.574 174.719 176.300 -0.012 0.000 1.069 6 R CA -1.315 54.760 56.100 -0.043 0.000 0.984 6 R CB 0.036 30.329 30.300 -0.012 0.000 1.003 6 R HN 0.391 nan 8.270 nan 0.000 0.459 7 P HA -0.212 nan 4.420 nan 0.000 0.216 7 P C 0.580 177.955 177.300 0.124 0.000 1.153 7 P CA 1.289 64.306 63.100 -0.139 0.000 0.858 7 P CB 0.293 31.765 31.700 -0.379 0.000 0.789 8 E N -0.566 119.783 120.200 0.250 0.000 2.204 8 E HA -0.190 4.159 4.350 -0.002 0.000 0.194 8 E C 1.943 178.630 176.600 0.145 0.000 0.989 8 E CA 0.913 57.483 56.400 0.284 0.000 0.824 8 E CB -0.277 29.531 29.700 0.179 0.000 0.756 8 E HN 0.329 nan 8.360 nan 0.000 0.477 9 E N 0.808 121.063 120.200 0.092 0.000 2.072 9 E HA -0.091 4.257 4.350 -0.002 0.000 0.190 9 E C 2.071 178.711 176.600 0.066 0.000 0.982 9 E CA 0.591 57.022 56.400 0.050 0.000 0.803 9 E CB -0.081 29.641 29.700 0.036 0.000 0.755 9 E HN -0.040 nan 8.360 nan 0.000 0.453 10 V N 1.029 121.037 119.914 0.157 0.000 2.287 10 V HA -0.314 3.805 4.120 -0.002 0.000 0.248 10 V C 2.392 178.513 176.094 0.044 0.000 1.053 10 V CA 2.007 64.449 62.300 0.237 0.000 1.027 10 V CB -1.033 30.904 31.823 0.190 0.000 0.646 10 V HN 0.467 nan 8.190 nan 0.000 0.447 11 A N -0.207 122.634 122.820 0.036 0.000 1.902 11 A HA -0.249 4.069 4.320 -0.002 0.000 0.217 11 A C 2.422 179.948 177.584 -0.097 0.000 1.181 11 A CA 1.982 53.960 52.037 -0.098 0.000 0.623 11 A CB -0.583 18.536 19.000 0.199 0.000 0.818 11 A HN 0.495 nan 8.150 nan 0.000 0.443 12 R N -0.035 120.457 120.500 -0.014 0.000 2.081 12 R HA -0.159 4.179 4.340 -0.002 0.000 0.235 12 R C 2.037 178.304 176.300 -0.054 0.000 1.131 12 R CA 1.914 58.001 56.100 -0.020 0.000 0.960 12 R CB -0.240 30.052 30.300 -0.013 0.000 0.856 12 R HN 0.523 nan 8.270 nan 0.000 0.436 13 K N 0.275 120.615 120.400 -0.099 0.000 2.057 13 K HA -0.098 4.221 4.320 -0.002 0.000 0.207 13 K C 2.151 178.710 176.600 -0.069 0.000 1.049 13 K CA 1.428 57.635 56.287 -0.134 0.000 0.931 13 K CB -0.132 32.183 32.500 -0.308 0.000 0.714 13 K HN 0.187 nan 8.250 nan 0.000 0.440 14 L N 0.655 121.804 121.223 -0.123 0.000 2.042 14 L HA -0.201 4.138 4.340 -0.002 0.000 0.210 14 L C 2.425 179.366 176.870 0.118 0.000 1.076 14 L CA 1.373 56.124 54.840 -0.148 0.000 0.749 14 L CB -0.442 41.260 42.059 -0.596 0.000 0.893 14 L HN 0.157 nan 8.230 nan 0.000 0.432 15 R N -0.258 120.252 120.500 0.016 0.000 2.152 15 R HA -0.176 4.163 4.340 -0.002 0.000 0.232 15 R C 2.358 178.733 176.300 0.125 0.000 1.117 15 R CA 1.093 57.268 56.100 0.124 0.000 0.981 15 R CB -0.345 30.015 30.300 0.101 0.000 0.870 15 R HN 0.304 nan 8.270 nan 0.000 0.451 16 R N 1.024 121.572 120.500 0.080 0.000 2.148 16 R HA -0.029 4.309 4.340 -0.002 0.000 0.227 16 R C 1.751 178.116 176.300 0.107 0.000 1.103 16 R CA 0.835 56.974 56.100 0.066 0.000 0.983 16 R CB 0.001 30.312 30.300 0.020 0.000 0.874 16 R HN 0.184 nan 8.270 nan 0.000 0.451 17 L N -0.977 120.357 121.223 0.185 0.000 2.492 17 L HA 0.189 4.527 4.340 -0.002 0.000 0.223 17 L C 1.176 178.223 176.870 0.294 0.000 1.132 17 L CA 0.704 55.693 54.840 0.249 0.000 0.850 17 L CB 0.368 42.638 42.059 0.352 0.000 0.966 17 L HN 0.585 nan 8.230 nan 0.000 0.454 18 G N -1.067 107.866 108.800 0.222 0.000 2.168 18 G HA2 -0.240 3.718 3.960 -0.002 0.000 0.197 18 G HA3 -0.240 3.718 3.960 -0.002 0.000 0.197 18 G C 0.118 174.995 174.900 -0.038 0.000 0.997 18 G CA -0.718 44.398 45.100 0.027 0.000 0.658 18 G HN 0.094 nan 8.290 nan 0.000 0.513 19 F N 0.272 120.323 119.950 0.168 0.000 2.459 19 F HA 0.541 5.066 4.527 -0.004 0.000 0.346 19 F C 0.916 176.846 175.800 0.217 0.000 1.128 19 F CA -0.042 58.078 58.000 0.200 0.000 1.268 19 F CB 1.408 40.531 39.000 0.205 0.000 1.161 19 F HN -0.014 nan 8.300 nan 0.000 0.583 20 V N 2.071 122.239 119.914 0.424 0.000 2.735 20 V HA 0.197 4.315 4.120 -0.002 0.000 0.310 20 V C -0.341 175.909 176.094 0.261 0.000 1.061 20 V CA -1.199 61.284 62.300 0.306 0.000 0.913 20 V CB 1.848 33.739 31.823 0.114 0.000 1.005 20 V HN 0.686 nan 8.190 nan 0.000 0.428 21 E N 4.654 124.893 120.200 0.065 0.000 2.324 21 E HA 0.255 4.604 4.350 -0.002 0.000 0.271 21 E C -0.652 175.844 176.600 -0.172 0.000 1.028 21 E CA -0.431 55.736 56.400 -0.388 0.000 0.890 21 E CB 0.556 30.047 29.700 -0.349 0.000 1.004 21 E HN 0.430 nan 8.360 nan 0.000 0.431 25 K N 1.265 121.708 120.400 0.070 0.000 2.578 25 K HA 0.544 4.863 4.320 -0.002 0.000 0.269 25 K C 0.609 177.296 176.600 0.145 0.000 0.941 25 K CA 0.228 56.562 56.287 0.078 0.000 0.847 25 K CB 1.566 34.097 32.500 0.052 0.000 1.397 25 K HN 2.344 nan 8.250 nan 0.000 0.422 26 G N 1.600 110.482 108.800 0.137 0.000 2.225 26 G HA2 -0.194 3.765 3.960 -0.002 0.000 0.267 26 G HA3 -0.194 3.765 3.960 -0.002 0.000 0.267 26 G C 0.796 175.911 174.900 0.359 0.000 1.024 26 G CA 0.901 46.123 45.100 0.202 0.000 0.784 26 G HN 1.724 nan 8.290 nan 0.000 0.507 27 G N -2.218 106.734 108.800 0.253 0.000 2.162 27 G HA2 -0.180 3.778 3.960 -0.002 0.000 0.260 27 G HA3 -0.180 3.778 3.960 -0.002 0.000 0.260 27 G C 0.113 175.100 174.900 0.146 0.000 0.976 27 G CA 1.241 46.469 45.100 0.214 0.000 0.655 27 G HN 1.495 nan 8.290 nan 0.000 0.533 28 H N -0.666 118.551 119.070 0.244 0.000 2.731 28 H HA 0.842 5.397 4.556 -0.002 0.000 0.368 28 H C 0.464 175.953 175.328 0.267 0.000 1.168 28 H CA -0.616 55.605 56.048 0.288 0.000 1.181 28 H CB 1.173 31.039 29.762 0.173 0.000 1.743 28 H HN 0.309 nan 8.280 nan 0.000 0.547 29 R N 1.228 122.016 120.500 0.480 0.000 2.744 29 R HA 0.492 4.831 4.340 -0.002 0.000 0.279 29 R C -1.330 175.077 176.300 0.177 0.000 0.977 29 R CA -1.093 55.141 56.100 0.223 0.000 0.906 29 R CB 2.655 33.011 30.300 0.094 0.000 1.197 29 R HN 0.417 nan 8.270 nan 0.000 0.463 30 L N 2.091 123.305 121.223 -0.016 0.000 2.341 30 L HA 0.533 4.871 4.340 -0.002 0.000 0.278 30 L C -1.591 175.208 176.870 -0.118 0.000 1.005 30 L CA -0.659 54.205 54.840 0.040 0.000 0.818 30 L CB 1.063 43.151 42.059 0.048 0.000 1.259 30 L HN 0.541 nan 8.230 nan 0.000 0.418 31 Y N 2.117 122.523 120.300 0.177 0.000 2.409 31 Y HA 0.609 5.157 4.550 -0.003 0.000 0.343 31 Y C 0.352 176.465 175.900 0.355 0.000 0.973 31 Y CA -0.492 57.760 58.100 0.252 0.000 1.064 31 Y CB 2.404 41.014 38.460 0.250 0.000 1.207 31 Y HN 0.618 nan 8.280 nan 0.000 0.452 32 T N -0.774 114.050 114.554 0.450 0.000 2.924 32 T HA 0.416 4.765 4.350 -0.002 0.000 0.291 32 T C -1.290 173.497 174.700 0.145 0.000 1.045 32 T CA -0.784 61.507 62.100 0.317 0.000 1.015 32 T CB 1.886 70.836 68.868 0.137 0.000 1.103 32 T HN 0.720 nan 8.240 nan 0.000 0.496 33 H N 1.113 120.020 119.070 -0.272 0.000 2.573 33 H HA 0.361 4.915 4.556 -0.002 0.000 0.351 33 H C -2.111 173.063 175.328 -0.258 0.000 1.163 33 H CA -2.186 53.514 56.048 -0.579 0.000 1.205 33 H CB 2.401 31.505 29.762 -1.097 0.000 1.605 33 H HN 0.357 nan 8.280 nan 0.000 0.525 34 P HA -0.141 nan 4.420 nan 0.000 0.219 34 P C 0.608 177.906 177.300 -0.004 0.000 1.146 34 P CA 1.340 64.305 63.100 -0.225 0.000 0.808 34 P CB 0.144 31.672 31.700 -0.287 0.000 0.779 35 D N -2.113 118.425 120.400 0.230 0.000 2.349 35 D HA 0.078 4.717 4.640 -0.002 0.000 0.224 35 D C 1.409 177.744 176.300 0.058 0.000 1.029 35 D CA 0.672 54.748 54.000 0.126 0.000 0.879 35 D CB -0.783 40.075 40.800 0.097 0.000 0.906 35 D HN 0.219 nan 8.370 nan 0.000 0.528 36 G N 0.018 108.850 108.800 0.053 0.000 2.195 36 G HA2 -0.286 3.672 3.960 -0.002 0.000 0.224 36 G HA3 -0.286 3.672 3.960 -0.002 0.000 0.224 36 G C 0.330 175.272 174.900 0.070 0.000 0.990 36 G CA -0.213 44.914 45.100 0.045 0.000 0.639 36 G HN 0.434 nan 8.290 nan 0.000 0.514 37 R N -0.148 120.397 120.500 0.074 0.000 2.679 37 R HA 0.464 4.802 4.340 -0.002 0.000 0.268 37 R C -0.253 176.215 176.300 0.280 0.000 1.044 37 R CA 0.254 56.458 56.100 0.174 0.000 1.105 37 R CB 0.330 30.778 30.300 0.247 0.000 0.989 37 R HN 0.176 nan 8.270 nan 0.000 0.447 38 I N 2.047 122.784 120.570 0.278 0.000 2.534 38 I HA 0.294 4.462 4.170 -0.002 0.000 0.288 38 I C -0.718 175.540 176.117 0.236 0.000 1.077 38 I CA -0.776 60.685 61.300 0.268 0.000 1.051 38 I CB 1.961 40.055 38.000 0.157 0.000 1.234 38 I HN 0.228 nan 8.210 nan 0.000 0.425 39 V N 6.216 126.283 119.914 0.255 0.000 2.623 39 V HA 0.543 4.662 4.120 -0.002 0.000 0.304 39 V C -0.400 175.806 176.094 0.186 0.000 1.054 39 V CA -0.780 61.604 62.300 0.140 0.000 0.882 39 V CB 2.472 34.273 31.823 -0.036 0.000 1.002 39 V HN 0.395 nan 8.190 nan 0.000 0.424 40 V N 5.299 125.294 119.914 0.135 0.000 2.472 40 V HA 0.594 4.712 4.120 -0.002 0.000 0.290 40 V C -0.294 175.880 176.094 0.133 0.000 1.037 40 V CA -0.420 61.982 62.300 0.170 0.000 0.908 40 V CB 1.989 33.895 31.823 0.138 0.000 0.985 40 V HN 0.626 nan 8.190 nan 0.000 0.454 41 V N 7.149 127.160 119.914 0.162 0.000 2.588 41 V HA 0.481 4.600 4.120 -0.002 0.000 0.304 41 V C -2.443 173.485 176.094 -0.277 0.000 1.042 41 V CA -1.731 60.508 62.300 -0.102 0.000 0.877 41 V CB 2.545 34.240 31.823 -0.214 0.000 0.996 41 V HN 0.754 nan 8.190 nan 0.000 0.425 42 P HA 0.404 nan 4.420 nan 0.000 0.292 42 P C -0.609 176.138 177.300 -0.922 0.000 1.287 42 P CA -0.203 62.462 63.100 -0.725 0.000 0.800 42 P CB 1.086 32.428 31.700 -0.597 0.000 0.945 43 F N 0.886 120.556 119.950 -0.467 0.000 2.688 43 F HA 0.115 4.641 4.527 -0.002 0.000 0.310 43 F C 1.993 177.661 175.800 -0.220 0.000 1.098 43 F CA 0.014 57.860 58.000 -0.256 0.000 1.228 43 F CB -0.411 38.527 39.000 -0.103 0.000 1.042 43 F HN 0.388 nan 8.300 nan 0.000 0.557 44 H N -2.511 116.549 119.070 -0.018 0.000 2.495 44 H HA 0.210 4.764 4.556 -0.003 0.000 0.287 44 H C 0.576 175.915 175.328 0.018 0.000 1.033 44 H CA 0.452 56.507 56.048 0.010 0.000 1.307 44 H CB -0.485 29.269 29.762 -0.014 0.000 1.401 44 H HN -0.050 nan 8.280 nan 0.000 0.555 45 S N -0.779 114.935 115.700 0.023 0.000 2.648 45 S HA 0.496 4.965 4.470 -0.002 0.000 0.305 45 S C 1.456 176.057 174.600 0.003 0.000 1.094 45 S CA -0.432 57.810 58.200 0.071 0.000 0.983 45 S CB 1.781 65.040 63.200 0.098 0.000 1.101 45 S HN 0.541 nan 8.310 nan 0.000 0.514 46 G N 0.257 109.068 108.800 0.018 0.000 2.712 46 G HA2 0.162 4.121 3.960 -0.002 0.000 0.212 46 G HA3 0.162 4.121 3.960 -0.002 0.000 0.212 46 G C 0.141 175.027 174.900 -0.025 0.000 1.142 46 G CA 0.140 45.242 45.100 0.004 0.000 0.789 46 G HN 0.740 nan 8.290 nan 0.000 0.535 47 E N -0.718 119.462 120.200 -0.033 0.000 2.390 47 E HA 0.569 4.918 4.350 -0.002 0.000 0.277 47 E C -1.407 175.172 176.600 -0.036 0.000 0.939 47 E CA -1.008 55.359 56.400 -0.055 0.000 0.769 47 E CB 1.145 30.807 29.700 -0.063 0.000 1.251 47 E HN -0.042 nan 8.360 nan 0.000 0.450 48 L N 2.075 123.277 121.223 -0.034 0.000 2.334 48 L HA 0.481 4.819 4.340 -0.002 0.000 0.277 48 L C -2.123 174.842 176.870 0.157 0.000 1.075 48 L CA -2.102 52.752 54.840 0.023 0.000 0.804 48 L CB 1.087 43.172 42.059 0.042 0.000 1.174 48 L HN 0.450 nan 8.230 nan 0.000 0.438 49 P HA 0.038 nan 4.420 nan 0.000 0.272 49 P C 0.176 177.587 177.300 0.186 0.000 1.230 49 P CA -0.346 62.850 63.100 0.161 0.000 0.788 49 P CB 0.710 32.457 31.700 0.079 0.000 0.949 50 K N 1.496 121.911 120.400 0.026 0.000 2.032 50 K HA -0.145 4.174 4.320 -0.002 0.000 0.209 50 K C 2.021 178.507 176.600 -0.191 0.000 1.048 50 K CA 2.105 58.144 56.287 -0.413 0.000 0.927 50 K CB -1.024 30.833 32.500 -1.072 0.000 0.712 50 K HN 0.630 nan 8.250 nan 0.000 0.441 51 G N -0.117 108.598 108.800 -0.141 0.000 2.422 51 G HA2 -0.222 3.736 3.960 -0.002 0.000 0.218 51 G HA3 -0.222 3.736 3.960 -0.002 0.000 0.218 51 G C 1.375 176.243 174.900 -0.053 0.000 1.146 51 G CA 1.373 46.411 45.100 -0.102 0.000 0.769 51 G HN 0.366 nan 8.290 nan 0.000 0.547 52 T N 0.710 115.265 114.554 0.000 0.000 2.821 52 T HA -0.093 4.256 4.350 -0.002 0.000 0.267 52 T C 1.909 176.623 174.700 0.022 0.000 1.046 52 T CA 0.980 63.087 62.100 0.011 0.000 1.139 52 T CB -0.247 68.638 68.868 0.028 0.000 0.871 52 T HN 0.246 nan 8.240 nan 0.000 0.454 53 F N 2.547 122.451 119.950 -0.076 0.000 2.102 53 F HA -0.055 4.472 4.527 -0.001 0.000 0.298 53 F C 2.032 177.736 175.800 -0.159 0.000 1.105 53 F CA 1.170 59.107 58.000 -0.105 0.000 1.239 53 F CB -0.190 38.832 39.000 0.036 0.000 0.991 53 F HN -0.135 nan 8.300 nan 0.000 0.474 54 K N 0.437 120.680 120.400 -0.262 0.000 2.148 54 K HA -0.157 4.161 4.320 -0.002 0.000 0.204 54 K C 2.284 178.718 176.600 -0.278 0.000 1.050 54 K CA 1.105 57.177 56.287 -0.359 0.000 0.942 54 K CB -0.617 31.753 32.500 -0.216 0.000 0.724 54 K HN 0.347 nan 8.250 nan 0.000 0.446 55 R N 0.948 121.337 120.500 -0.184 0.000 2.081 55 R HA -0.027 4.312 4.340 -0.002 0.000 0.235 55 R C 2.294 178.498 176.300 -0.161 0.000 1.131 55 R CA 1.022 57.041 56.100 -0.135 0.000 0.960 55 R CB -0.196 30.057 30.300 -0.079 0.000 0.856 55 R HN 0.079 nan 8.270 nan 0.000 0.436 56 I N 0.961 121.408 120.570 -0.204 0.000 2.226 56 I HA -0.308 3.860 4.170 -0.002 0.000 0.245 56 I C 2.194 178.138 176.117 -0.288 0.000 1.100 56 I CA 1.152 62.321 61.300 -0.218 0.000 1.374 56 I CB -0.174 37.705 38.000 -0.202 0.000 1.057 56 I HN 0.231 nan 8.210 nan 0.000 0.413 57 L N 0.080 121.025 121.223 -0.463 0.000 2.046 57 L HA -0.234 4.105 4.340 -0.002 0.000 0.208 57 L C 2.768 179.504 176.870 -0.224 0.000 1.077 57 L CA 1.341 55.933 54.840 -0.413 0.000 0.747 57 L CB -0.700 41.011 42.059 -0.579 0.000 0.896 57 L HN 0.241 nan 8.230 nan 0.000 0.432 58 R N 0.394 120.774 120.500 -0.200 0.000 2.080 58 R HA -0.199 4.140 4.340 -0.002 0.000 0.236 58 R C 1.884 178.143 176.300 -0.069 0.000 1.137 58 R CA 2.171 58.203 56.100 -0.114 0.000 0.943 58 R CB -0.168 30.072 30.300 -0.102 0.000 0.846 58 R HN 0.323 nan 8.270 nan 0.000 0.431 59 D N -0.118 120.243 120.400 -0.066 0.000 2.219 59 D HA -0.078 4.560 4.640 -0.002 0.000 0.205 59 D C 1.418 177.740 176.300 0.035 0.000 0.970 59 D CA 1.280 55.275 54.000 -0.008 0.000 0.851 59 D CB -0.060 40.739 40.800 -0.001 0.000 0.943 59 D HN 0.394 nan 8.370 nan 0.000 0.488 60 A N -0.012 122.792 122.820 -0.026 0.000 2.206 60 A HA 0.346 4.664 4.320 -0.002 0.000 0.211 60 A C 1.706 179.347 177.584 0.095 0.000 1.158 60 A CA 1.000 53.062 52.037 0.041 0.000 0.761 60 A CB -0.363 18.534 19.000 -0.173 0.000 0.801 60 A HN 0.227 nan 8.150 nan 0.000 0.473 61 G N -0.939 107.875 108.800 0.023 0.000 2.221 61 G HA2 -0.212 3.746 3.960 -0.002 0.000 0.265 61 G HA3 -0.212 3.746 3.960 -0.002 0.000 0.265 61 G C -0.092 174.808 174.900 0.001 0.000 1.041 61 G CA 0.568 45.674 45.100 0.010 0.000 0.807 61 G HN 0.479 nan 8.290 nan 0.000 0.502 62 L N 0.223 121.433 121.223 -0.023 0.000 2.330 62 L HA 0.754 5.092 4.340 -0.002 0.000 0.271 62 L C 1.149 177.999 176.870 -0.032 0.000 1.013 62 L CA -0.587 54.248 54.840 -0.009 0.000 0.816 62 L CB 1.945 44.014 42.059 0.016 0.000 1.287 62 L HN 0.342 nan 8.230 nan 0.000 0.435 63 T N -3.461 111.099 114.554 0.009 0.000 2.897 63 T HA 0.249 4.597 4.350 -0.002 0.000 0.278 63 T C 0.801 175.531 174.700 0.050 0.000 0.981 63 T CA -0.795 61.313 62.100 0.012 0.000 0.973 63 T CB 1.584 70.475 68.868 0.039 0.000 1.092 63 T HN 0.501 nan 8.240 nan 0.000 0.543 64 E N 0.340 120.584 120.200 0.073 0.000 2.077 64 E HA -0.175 4.174 4.350 -0.002 0.000 0.193 64 E C 1.916 178.672 176.600 0.260 0.000 0.989 64 E CA 1.277 57.777 56.400 0.167 0.000 0.800 64 E CB -0.208 29.638 29.700 0.243 0.000 0.746 64 E HN 0.899 nan 8.360 nan 0.000 0.452 65 E N 1.021 121.345 120.200 0.206 0.000 2.058 65 E HA -0.229 4.119 4.350 -0.002 0.000 0.194 65 E C 1.836 178.534 176.600 0.165 0.000 0.997 65 E CA 1.333 57.851 56.400 0.196 0.000 0.801 65 E CB 0.085 29.859 29.700 0.123 0.000 0.746 65 E HN 0.289 nan 8.360 nan 0.000 0.450 66 E N -0.289 119.986 120.200 0.126 0.000 2.077 66 E HA -0.183 4.166 4.350 -0.002 0.000 0.193 66 E C 1.896 178.552 176.600 0.093 0.000 0.989 66 E CA 1.053 57.508 56.400 0.091 0.000 0.800 66 E CB -0.283 29.461 29.700 0.074 0.000 0.746 66 E HN 0.304 nan 8.360 nan 0.000 0.452 67 F N 1.672 121.602 119.950 -0.033 0.000 2.069 67 F HA -0.259 4.268 4.527 -0.002 0.000 0.298 67 F C 2.291 178.045 175.800 -0.076 0.000 1.113 67 F CA 1.746 59.697 58.000 -0.083 0.000 1.214 67 F CB -0.140 38.774 39.000 -0.145 0.000 0.978 67 F HN 0.070 nan 8.300 nan 0.000 0.474 68 H N -0.105 119.045 119.070 0.134 0.000 2.456 68 H HA -0.069 4.486 4.556 -0.002 0.000 0.296 68 H C 1.562 176.823 175.328 -0.112 0.000 1.079 68 H CA 1.359 57.396 56.048 -0.018 0.000 1.322 68 H CB -0.497 29.350 29.762 0.141 0.000 1.388 68 H HN 0.323 nan 8.280 nan 0.000 0.538 69 N N 0.469 119.190 118.700 0.035 0.000 2.467 69 N HA 0.021 4.759 4.740 -0.002 0.000 0.184 69 N C 0.684 176.158 175.510 -0.060 0.000 1.106 69 N CA 0.111 53.162 53.050 0.002 0.000 0.892 69 N CB 0.366 38.868 38.487 0.025 0.000 0.969 69 N HN 0.240 nan 8.380 nan 0.000 0.454 70 L N 0.000 121.137 121.223 -0.143 0.000 2.949 70 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 70 L CA 0.000 54.755 54.840 -0.141 0.000 0.813 70 L CB 0.000 41.951 42.059 -0.181 0.000 0.961 70 L HN 0.000 nan 8.230 nan 0.000 0.502