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 4htc_1_I DATA FIRST_RESID 1 DATA SEQUENCE ITYTDcTESG QNLcLcEGSN VcGKGNKcIL GXXXXGNQcV TGEGTPKPES DATA SEQUENCE HNNGDFEEIP EEYLQ 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 1 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 175.890 176.117 -0.379 0.000 1.063 1 I CA 0.000 61.138 61.300 -0.270 0.000 1.566 1 I CB 0.000 37.803 38.000 -0.328 0.000 1.214 2 T N 6.124 120.502 114.554 -0.294 0.000 2.756 2 T HA 0.517 4.867 4.350 -0.000 0.000 0.290 2 T C -0.513 174.049 174.700 -0.231 0.000 0.985 2 T CA -0.305 61.648 62.100 -0.245 0.000 0.955 2 T CB 0.411 69.219 68.868 -0.099 0.000 0.930 2 T HN 0.112 nan 8.240 nan 0.000 0.451 3 Y N 3.119 123.421 120.300 0.004 0.000 2.393 3 Y HA 0.396 4.946 4.550 -0.000 0.000 0.338 3 Y C 1.556 177.460 175.900 0.006 0.000 1.029 3 Y CA -0.856 57.248 58.100 0.006 0.000 1.239 3 Y CB 0.211 38.674 38.460 0.004 0.000 1.170 3 Y HN 0.619 nan 8.280 nan 0.000 0.515 4 T N -1.082 113.567 114.554 0.158 0.000 2.927 4 T HA 0.380 4.730 4.350 -0.000 0.000 0.286 4 T C -0.509 174.240 174.700 0.082 0.000 1.040 4 T CA -1.288 60.867 62.100 0.092 0.000 1.010 4 T CB 1.279 70.182 68.868 0.058 0.000 1.177 4 T HN 0.279 nan 8.240 nan 0.000 0.546 5 D N 0.710 121.142 120.400 0.054 0.000 2.525 5 D HA 0.133 4.773 4.640 -0.000 0.000 0.235 5 D C 0.273 176.594 176.300 0.034 0.000 1.137 5 D CA -0.186 53.837 54.000 0.038 0.000 0.868 5 D CB 0.087 40.903 40.800 0.028 0.000 1.180 5 D HN 0.659 nan 8.370 nan 0.000 0.465 6 c N 2.360 120.975 118.600 0.024 0.000 2.653 6 c HA 0.080 4.650 4.570 -0.000 0.000 0.421 6 c C 2.078 176.178 174.090 0.017 0.000 1.334 6 c CA -0.346 55.995 56.329 0.020 0.000 1.885 6 c CB 0.303 42.819 42.510 0.009 0.000 2.645 6 c HN 0.648 nan 8.230 nan 0.000 0.601 7 T N 1.385 115.950 114.554 0.018 0.000 3.033 7 T HA 0.051 4.401 4.350 -0.000 0.000 0.248 7 T C 0.470 175.176 174.700 0.011 0.000 1.040 7 T CA 0.943 63.053 62.100 0.016 0.000 1.133 7 T CB 0.128 69.007 68.868 0.019 0.000 0.895 7 T HN 0.799 nan 8.240 nan 0.000 0.465 8 E N 0.484 120.690 120.200 0.011 0.000 2.343 8 E HA 0.553 4.903 4.350 -0.000 0.000 0.270 8 E C -1.065 175.538 176.600 0.006 0.000 0.895 8 E CA -0.598 55.807 56.400 0.008 0.000 0.767 8 E CB 1.812 31.516 29.700 0.008 0.000 1.248 8 E HN -0.093 nan 8.360 nan 0.000 0.440 9 S N 0.586 116.288 115.700 0.004 0.000 2.562 9 S HA 0.398 4.868 4.470 -0.000 0.000 0.281 9 S C 0.995 175.596 174.600 0.001 0.000 1.333 9 S CA 0.659 58.859 58.200 0.002 0.000 1.052 9 S CB 0.678 63.879 63.200 0.001 0.000 0.884 9 S HN 0.892 nan 8.310 nan 0.000 0.506 10 G N 2.340 111.140 108.800 -0.000 0.000 2.136 10 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.242 10 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.242 10 G C -0.256 174.645 174.900 0.001 0.000 0.989 10 G CA -0.133 44.967 45.100 -0.001 0.000 0.682 10 G HN 0.652 nan 8.290 nan 0.000 0.522 11 Q N 0.167 119.968 119.800 0.002 0.000 2.235 11 Q HA 0.581 4.921 4.340 -0.000 0.000 0.256 11 Q C 0.220 176.219 176.000 -0.002 0.000 0.951 11 Q CA -0.521 55.286 55.803 0.006 0.000 0.890 11 Q CB 1.201 29.947 28.738 0.012 0.000 1.279 11 Q HN 0.558 nan 8.270 nan 0.000 0.444 12 N N 0.799 119.499 118.700 -0.000 0.000 2.653 12 N HA 0.465 5.204 4.740 -0.000 0.000 0.294 12 N C -0.476 175.030 175.510 -0.007 0.000 1.305 12 N CA -1.037 52.004 53.050 -0.016 0.000 0.827 12 N CB 0.797 39.272 38.487 -0.020 0.000 1.415 12 N HN 0.690 nan 8.380 nan 0.000 0.546 13 L N -2.519 118.676 121.223 -0.046 0.000 3.717 13 L HA -0.223 4.117 4.340 -0.000 0.000 0.411 13 L C -0.834 176.063 176.870 0.044 0.000 1.233 13 L CA 0.316 55.144 54.840 -0.021 0.000 0.917 13 L CB -2.486 39.622 42.059 0.082 0.000 1.902 13 L HN 1.014 nan 8.230 nan 0.000 0.894 14 c N -3.676 114.897 118.600 -0.046 0.000 3.311 14 c HA 0.653 5.223 4.570 -0.000 0.000 0.325 14 c C -0.108 173.964 174.090 -0.031 0.000 1.352 14 c CA -1.500 54.844 56.329 0.025 0.000 1.308 14 c CB 1.142 43.679 42.510 0.045 0.000 1.619 14 c HN 0.073 nan 8.230 nan 0.000 0.469 15 L N 2.285 123.519 121.223 0.017 0.000 2.456 15 L HA 0.318 4.658 4.340 -0.000 0.000 0.277 15 L C 0.776 177.644 176.870 -0.002 0.000 1.124 15 L CA 0.507 55.351 54.840 0.006 0.000 0.880 15 L CB 0.360 42.446 42.059 0.043 0.000 1.192 15 L HN 1.092 nan 8.230 nan 0.000 0.463 16 c N 2.531 121.121 118.600 -0.017 0.000 3.043 16 c HA 0.232 4.802 4.570 -0.000 0.000 0.242 16 c C 0.798 174.881 174.090 -0.011 0.000 2.098 16 c CA -0.236 56.085 56.329 -0.015 0.000 1.560 16 c CB 0.215 42.710 42.510 -0.024 0.000 1.342 16 c HN 0.774 nan 8.230 nan 0.000 0.781 17 E N 1.288 121.478 120.200 -0.016 0.000 1.941 17 E HA 0.444 4.794 4.350 -0.000 0.000 0.275 17 E C 0.724 177.319 176.600 -0.008 0.000 1.113 17 E CA 0.654 57.047 56.400 -0.011 0.000 0.878 17 E CB 0.179 29.870 29.700 -0.014 0.000 1.070 17 E HN 0.801 nan 8.360 nan 0.000 0.399 18 G N 3.350 112.149 108.800 -0.002 0.000 2.550 18 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.277 18 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.277 18 G C 0.370 175.274 174.900 0.006 0.000 1.190 18 G CA 0.014 45.116 45.100 0.002 0.000 0.971 18 G HN 0.473 nan 8.290 nan 0.000 0.559 19 S N 2.236 117.941 115.700 0.009 0.000 2.596 19 S HA 0.350 4.820 4.470 -0.000 0.000 0.248 19 S C 0.177 174.785 174.600 0.014 0.000 1.162 19 S CA -0.307 57.904 58.200 0.019 0.000 1.185 19 S CB -0.237 62.977 63.200 0.024 0.000 0.833 19 S HN 0.527 nan 8.310 nan 0.000 0.472 20 N N 1.952 120.649 118.700 -0.005 0.000 2.372 20 N HA 0.324 5.064 4.740 -0.000 0.000 0.285 20 N C -0.215 175.257 175.510 -0.064 0.000 1.008 20 N CA -0.356 52.678 53.050 -0.028 0.000 0.880 20 N CB 2.259 40.729 38.487 -0.028 0.000 1.239 20 N HN 0.073 nan 8.380 nan 0.000 0.484 21 V N -0.273 119.564 119.914 -0.129 0.000 2.963 21 V HA 0.112 4.232 4.120 -0.000 0.000 0.306 21 V C 0.822 176.811 176.094 -0.174 0.000 1.077 21 V CA -0.788 61.367 62.300 -0.243 0.000 1.124 21 V CB 0.818 32.309 31.823 -0.554 0.000 0.987 21 V HN 0.719 nan 8.190 nan 0.000 0.487 22 c N 4.630 123.135 118.600 -0.157 0.000 2.258 22 c HA 0.756 5.326 4.570 -0.000 0.000 0.321 22 c C 1.059 175.074 174.090 -0.125 0.000 1.168 22 c CA 0.004 56.270 56.329 -0.105 0.000 1.531 22 c CB -1.014 41.457 42.510 -0.064 0.000 2.095 22 c HN 1.239 nan 8.230 nan 0.000 0.449 23 G N 4.515 113.243 108.800 -0.121 0.000 2.611 23 G HA2 0.265 4.225 3.960 -0.000 0.000 0.273 23 G HA3 0.265 4.225 3.960 -0.000 0.000 0.273 23 G C -0.305 174.559 174.900 -0.061 0.000 1.305 23 G CA -0.449 44.586 45.100 -0.108 0.000 1.010 23 G HN 0.816 nan 8.290 nan 0.000 0.509 24 K N -0.313 120.063 120.400 -0.041 0.000 2.355 24 K HA 0.309 4.629 4.320 -0.000 0.000 0.270 24 K C 1.140 177.729 176.600 -0.019 0.000 1.003 24 K CA 0.811 57.086 56.287 -0.020 0.000 0.957 24 K CB 0.795 33.291 32.500 -0.007 0.000 0.939 24 K HN 1.145 nan 8.250 nan 0.000 0.482 25 G N 1.691 110.483 108.800 -0.013 0.000 2.159 25 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.256 25 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.256 25 G C 0.039 174.931 174.900 -0.014 0.000 0.977 25 G CA 0.048 45.142 45.100 -0.011 0.000 0.652 25 G HN 0.684 nan 8.290 nan 0.000 0.531 26 N N -0.329 118.360 118.700 -0.019 0.000 2.509 26 N HA 0.661 5.401 4.740 -0.000 0.000 0.280 26 N C -0.610 174.888 175.510 -0.019 0.000 1.306 26 N CA -0.355 52.682 53.050 -0.021 0.000 0.782 26 N CB 1.968 40.438 38.487 -0.028 0.000 1.493 26 N HN 0.539 nan 8.380 nan 0.000 0.498 27 K N -1.412 118.978 120.400 -0.017 0.000 2.532 27 K HA 0.497 4.817 4.320 -0.000 0.000 0.265 27 K C -1.638 174.954 176.600 -0.014 0.000 0.948 27 K CA -0.784 55.495 56.287 -0.013 0.000 0.842 27 K CB 1.506 34.001 32.500 -0.008 0.000 1.392 27 K HN 0.449 nan 8.250 nan 0.000 0.436 28 c N 3.180 121.773 118.600 -0.012 0.000 2.295 28 c HA 0.554 5.124 4.570 -0.000 0.000 0.331 28 c C -0.459 173.627 174.090 -0.006 0.000 1.280 28 c CA -0.733 55.590 56.329 -0.011 0.000 1.746 28 c CB -0.493 42.011 42.510 -0.011 0.000 2.328 28 c HN 0.717 nan 8.230 nan 0.000 0.521 29 I N 7.849 128.415 120.570 -0.006 0.000 2.282 29 I HA 0.236 4.406 4.170 -0.000 0.000 0.290 29 I C 0.419 176.535 176.117 -0.003 0.000 1.090 29 I CA -0.564 60.734 61.300 -0.004 0.000 1.231 29 I CB 0.682 38.679 38.000 -0.005 0.000 1.434 29 I HN 0.590 nan 8.210 nan 0.000 0.487 30 L N 6.759 127.981 121.223 -0.001 0.000 2.449 30 L HA 0.139 4.479 4.340 -0.000 0.000 0.266 30 L C 1.393 178.263 176.870 -0.000 0.000 1.321 30 L CA -0.236 54.604 54.840 0.000 0.000 1.194 30 L CB -0.882 41.178 42.059 0.002 0.000 1.384 30 L HN 0.643 nan 8.230 nan 0.000 0.438 37 N N -0.220 118.478 118.700 -0.003 0.000 2.492 37 N HA 0.614 5.354 4.740 -0.000 0.000 0.289 37 N C -0.553 174.953 175.510 -0.006 0.000 1.133 37 N CA -0.329 52.719 53.050 -0.004 0.000 0.961 37 N CB 1.496 39.981 38.487 -0.003 0.000 1.186 37 N HN 0.544 nan 8.380 nan 0.000 0.493 38 Q N 0.038 119.834 119.800 -0.007 0.000 2.323 38 Q HA 0.443 4.783 4.340 -0.000 0.000 0.271 38 Q C -1.243 174.750 176.000 -0.012 0.000 1.048 38 Q CA -0.645 55.153 55.803 -0.009 0.000 0.792 38 Q CB 2.163 30.896 28.738 -0.008 0.000 1.280 38 Q HN 0.541 nan 8.270 nan 0.000 0.441 39 c N 3.670 122.261 118.600 -0.015 0.000 2.227 39 c HA 0.624 5.194 4.570 -0.000 0.000 0.333 39 c C 0.260 174.339 174.090 -0.018 0.000 1.145 39 c CA -0.350 55.967 56.329 -0.020 0.000 1.643 39 c CB -1.042 41.451 42.510 -0.028 0.000 2.185 39 c HN 0.710 nan 8.230 nan 0.000 0.497 40 V N 5.814 125.719 119.914 -0.015 0.000 2.713 40 V HA 0.633 4.753 4.120 -0.000 0.000 0.307 40 V C 0.521 176.607 176.094 -0.013 0.000 1.052 40 V CA -0.038 62.255 62.300 -0.013 0.000 0.967 40 V CB 1.387 33.204 31.823 -0.009 0.000 1.019 40 V HN 0.813 nan 8.190 nan 0.000 0.459 41 T N 3.369 117.916 114.554 -0.011 0.000 2.906 41 T HA 0.534 4.884 4.350 -0.000 0.000 0.320 41 T C 0.394 175.089 174.700 -0.009 0.000 1.088 41 T CA 1.049 63.143 62.100 -0.010 0.000 1.120 41 T CB 0.293 69.156 68.868 -0.008 0.000 1.000 41 T HN 2.091 nan 8.240 nan 0.000 0.550 42 G N -0.426 108.369 108.800 -0.008 0.000 2.375 42 G HA2 0.406 4.366 3.960 -0.000 0.000 0.663 42 G HA3 0.406 4.366 3.960 -0.000 0.000 0.663 42 G C -0.830 174.066 174.900 -0.006 0.000 1.391 42 G CA -0.343 44.753 45.100 -0.006 0.000 0.949 42 G HN 0.897 nan 8.290 nan 0.000 0.646 43 E N -0.107 120.091 120.200 -0.004 0.000 2.052 43 E HA 0.698 5.048 4.350 -0.000 0.000 0.283 43 E C 0.978 177.577 176.600 -0.002 0.000 1.071 43 E CA 0.489 56.887 56.400 -0.003 0.000 0.851 43 E CB 1.011 30.710 29.700 -0.001 0.000 1.066 43 E HN 1.998 nan 8.360 nan 0.000 0.396 44 G N 0.764 109.562 108.800 -0.004 0.000 2.525 44 G HA2 0.568 4.528 3.960 -0.000 0.000 0.287 44 G HA3 0.568 4.528 3.960 -0.000 0.000 0.287 44 G C -0.051 174.851 174.900 0.003 0.000 1.350 44 G CA -0.028 45.071 45.100 -0.002 0.000 1.039 44 G HN 0.566 nan 8.290 nan 0.000 0.513 45 T N 1.964 116.521 114.554 0.005 0.000 2.824 45 T HA 0.539 4.889 4.350 -0.000 0.000 0.282 45 T C -2.742 171.968 174.700 0.016 0.000 0.993 45 T CA -0.893 61.214 62.100 0.011 0.000 0.967 45 T CB 2.269 71.143 68.868 0.011 0.000 0.960 45 T HN 0.265 nan 8.240 nan 0.000 0.441 46 P HA 0.181 nan 4.420 nan 0.000 0.276 46 P C -0.234 177.091 177.300 0.041 0.000 1.235 46 P CA -0.598 62.523 63.100 0.036 0.000 0.772 46 P CB 0.497 32.225 31.700 0.047 0.000 0.871 47 K N 5.445 125.873 120.400 0.047 0.000 2.524 47 K HA 0.063 4.383 4.320 -0.000 0.000 0.279 47 K C -1.950 174.684 176.600 0.057 0.000 0.993 47 K CA -0.984 55.332 56.287 0.049 0.000 1.030 47 K CB -0.438 32.097 32.500 0.057 0.000 0.891 47 K HN 0.330 nan 8.250 nan 0.000 0.488 48 P HA -0.012 nan 4.420 nan 0.000 0.272 48 P C -0.995 176.352 177.300 0.078 0.000 1.223 48 P CA -0.187 62.948 63.100 0.058 0.000 0.784 48 P CB 0.606 32.331 31.700 0.042 0.000 0.923 49 E N 1.450 121.711 120.200 0.102 0.000 2.480 49 E HA 0.103 4.453 4.350 -0.000 0.000 0.258 49 E C -0.085 176.638 176.600 0.204 0.000 0.984 49 E CA -0.206 56.269 56.400 0.125 0.000 0.930 49 E CB 0.339 30.128 29.700 0.148 0.000 0.936 49 E HN 0.473 nan 8.360 nan 0.000 0.466 50 S N 4.090 119.873 115.700 0.139 0.000 2.610 50 S HA 0.219 4.689 4.470 -0.000 0.000 0.273 50 S C -0.731 174.011 174.600 0.236 0.000 1.274 50 S CA -0.713 57.597 58.200 0.183 0.000 1.023 50 S CB 0.922 64.178 63.200 0.093 0.000 0.962 50 S HN 0.557 nan 8.310 nan 0.000 0.523 51 H N 1.775 120.857 119.070 0.019 0.000 2.725 51 H HA 0.331 4.887 4.556 -0.000 0.000 0.283 51 H C -0.183 175.166 175.328 0.034 0.000 1.110 51 H CA -0.803 55.262 56.048 0.028 0.000 1.289 51 H CB 0.295 30.074 29.762 0.029 0.000 1.400 51 H HN 0.873 nan 8.280 nan 0.000 0.493 52 N N 2.180 120.938 118.700 0.096 0.000 2.802 52 N HA 0.090 4.830 4.740 -0.000 0.000 0.288 52 N C -0.757 174.797 175.510 0.072 0.000 1.268 52 N CA -0.478 52.611 53.050 0.066 0.000 1.035 52 N CB -0.028 38.478 38.487 0.033 0.000 1.353 52 N HN 0.713 nan 8.380 nan 0.000 0.522 53 N N -2.787 115.971 118.700 0.097 0.000 3.576 53 N HA 0.420 5.160 4.740 -0.000 0.000 0.264 53 N C -0.221 175.362 175.510 0.123 0.000 1.356 53 N CA -0.877 52.224 53.050 0.085 0.000 0.797 53 N CB 0.350 38.966 38.487 0.215 0.000 1.568 53 N HN 0.071 nan 8.380 nan 0.000 0.405 54 G N -0.919 107.897 108.800 0.026 0.000 2.665 54 G HA2 -0.006 3.954 3.960 -0.000 0.000 0.220 54 G HA3 -0.006 3.954 3.960 -0.000 0.000 0.220 54 G C -1.165 173.722 174.900 -0.023 0.000 1.002 54 G CA 0.119 45.306 45.100 0.145 0.000 0.893 54 G HN 0.885 nan 8.290 nan 0.000 0.586 55 D N 0.539 120.735 120.400 -0.340 0.000 2.892 55 D HA 0.362 5.002 4.640 -0.000 0.000 0.291 55 D C 0.108 176.165 176.300 -0.405 0.000 1.341 55 D CA -0.823 53.008 54.000 -0.282 0.000 0.844 55 D CB -0.426 40.221 40.800 -0.254 0.000 1.093 55 D HN 0.169 nan 8.370 nan 0.000 0.480 56 F N 1.509 121.461 119.950 0.004 0.000 2.443 56 F HA 0.225 4.752 4.527 0.000 0.000 0.353 56 F C 1.406 177.208 175.800 0.003 0.000 1.101 56 F CA -0.469 57.532 58.000 0.001 0.000 1.226 56 F CB 0.797 39.797 39.000 0.000 0.000 1.140 56 F HN -0.185 nan 8.300 nan 0.000 0.557 57 E N 1.624 121.924 120.200 0.167 0.000 2.349 57 E HA 0.071 4.421 4.350 -0.000 0.000 0.265 57 E C -0.078 176.595 176.600 0.123 0.000 1.064 57 E CA -0.779 55.684 56.400 0.104 0.000 0.886 57 E CB 0.547 30.286 29.700 0.065 0.000 1.036 57 E HN 0.557 nan 8.360 nan 0.000 0.413 58 E N 3.661 123.913 120.200 0.086 0.000 2.820 58 E HA -0.111 4.239 4.350 -0.000 0.000 0.251 58 E C -0.502 176.139 176.600 0.069 0.000 0.944 58 E CA 0.357 56.800 56.400 0.072 0.000 0.955 58 E CB -0.050 29.684 29.700 0.055 0.000 0.904 58 E HN 0.481 nan 8.360 nan 0.000 0.513 59 I N 0.606 121.218 120.570 0.070 0.000 2.648 59 I HA 0.517 4.687 4.170 -0.000 0.000 0.304 59 I C -2.406 173.789 176.117 0.130 0.000 1.009 59 I CA -3.298 58.048 61.300 0.076 0.000 1.114 59 I CB 1.650 39.665 38.000 0.025 0.000 1.293 59 I HN 0.245 nan 8.210 nan 0.000 0.449 60 P HA -0.023 nan 4.420 nan 0.000 0.260 60 P C 0.268 177.675 177.300 0.179 0.000 1.172 60 P CA 0.193 63.409 63.100 0.194 0.000 0.760 60 P CB 0.373 32.221 31.700 0.246 0.000 0.773 61 E N 3.322 123.563 120.200 0.070 0.000 2.409 61 E HA -0.218 4.132 4.350 -0.000 0.000 0.198 61 E C 1.148 177.742 176.600 -0.010 0.000 1.024 61 E CA 0.737 57.163 56.400 0.043 0.000 0.861 61 E CB -0.242 29.471 29.700 0.022 0.000 0.788 61 E HN 0.672 nan 8.360 nan 0.000 0.521 62 E N 0.743 120.883 120.200 -0.100 0.000 2.209 62 E HA -0.238 4.111 4.350 -0.000 0.000 0.196 62 E C 1.078 177.530 176.600 -0.246 0.000 0.993 62 E CA 1.127 57.390 56.400 -0.230 0.000 0.819 62 E CB -0.492 28.982 29.700 -0.376 0.000 0.745 62 E HN 0.465 nan 8.360 nan 0.000 0.477 63 Y N -0.035 120.260 120.300 -0.008 0.000 2.490 63 Y HA 0.104 4.654 4.550 0.000 0.000 0.285 63 Y C 1.696 177.586 175.900 -0.016 0.000 1.117 63 Y CA 0.076 58.169 58.100 -0.013 0.000 1.262 63 Y CB 0.244 38.695 38.460 -0.016 0.000 1.043 63 Y HN 0.076 nan 8.280 nan 0.000 0.553 64 L N 0.119 121.416 121.223 0.123 0.000 2.599 64 L HA 0.060 4.400 4.340 -0.000 0.000 0.230 64 L C 0.720 177.611 176.870 0.035 0.000 1.141 64 L CA 0.605 55.485 54.840 0.067 0.000 0.877 64 L CB -1.141 40.952 42.059 0.057 0.000 1.009 64 L HN 0.193 nan 8.230 nan 0.000 0.447 65 Q N 0.000 119.814 119.800 0.024 0.000 0.000 65 Q HA 0.000 4.340 4.340 -0.000 0.000 0.000 65 Q CA 0.000 55.807 55.803 0.007 0.000 0.000 65 Q CB 0.000 28.730 28.738 -0.013 0.000 0.000 65 Q HN 0.000 nan 8.270 nan 0.000 0.000