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 1kxi_1_B DATA FIRST_RESID 1 DATA SEQUENCE LKcHNTQLPF IYKTcPEGKN LcFKATLKKF PLKFPVKRGc ADNcPKNSAL DATA SEQUENCE LKYVccSTDK cN 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 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.860 176.870 -0.016 0.000 1.165 1 L CA 0.000 54.829 54.840 -0.019 0.000 0.813 1 L CB 0.000 42.055 42.059 -0.007 0.000 0.961 2 K N 3.903 124.264 120.400 -0.065 0.000 2.244 2 K HA 0.803 5.123 4.320 0.000 0.000 0.260 2 K C -1.269 175.259 176.600 -0.120 0.000 0.951 2 K CA -0.533 55.717 56.287 -0.061 0.000 0.826 2 K CB 1.630 33.997 32.500 -0.221 0.000 1.108 2 K HN 0.539 nan 8.250 nan 0.000 0.433 3 c N 1.446 120.022 118.600 -0.041 0.000 2.493 3 c HA 0.339 4.909 4.570 0.000 0.000 0.326 3 c C -0.049 174.005 174.090 -0.059 0.000 1.200 3 c CA -1.084 55.194 56.329 -0.086 0.000 1.739 3 c CB 0.377 42.869 42.510 -0.031 0.000 2.300 3 c HN 0.831 nan 8.230 nan 0.000 0.500 4 H N 2.723 121.801 119.070 0.013 0.000 2.964 4 H HA 0.114 4.670 4.556 0.000 0.000 0.328 4 H C 1.044 176.347 175.328 -0.041 0.000 1.030 4 H CA 0.732 56.790 56.048 0.015 0.000 1.445 4 H CB 0.509 30.251 29.762 -0.033 0.000 1.449 4 H HN 0.735 nan 8.280 nan 0.000 0.581 5 N N 1.400 120.163 118.700 0.106 0.000 2.167 5 N HA -0.006 4.734 4.740 0.000 0.000 0.234 5 N C -0.274 175.250 175.510 0.023 0.000 1.312 5 N CA 0.043 53.106 53.050 0.022 0.000 0.861 5 N CB 0.660 39.165 38.487 0.031 0.000 1.217 5 N HN 0.614 nan 8.380 nan 0.000 0.504 6 T N -2.791 111.787 114.554 0.039 0.000 2.676 6 T HA 0.326 4.676 4.350 0.000 0.000 0.269 6 T C 0.659 175.369 174.700 0.015 0.000 0.952 6 T CA -0.347 61.766 62.100 0.022 0.000 1.040 6 T CB 1.493 70.374 68.868 0.022 0.000 1.352 6 T HN -0.078 nan 8.240 nan 0.000 0.554 7 Q N -0.582 119.226 119.800 0.014 0.000 2.424 7 Q HA 0.323 4.663 4.340 0.000 0.000 0.204 7 Q C -0.192 175.869 176.000 0.101 0.000 0.933 7 Q CA 0.198 56.034 55.803 0.055 0.000 0.929 7 Q CB -0.104 28.651 28.738 0.028 0.000 1.037 7 Q HN 0.391 nan 8.270 nan 0.000 0.511 8 L N 0.665 121.909 121.223 0.036 0.000 2.358 8 L HA 0.234 4.574 4.340 0.000 0.000 0.268 8 L C -1.622 175.194 176.870 -0.090 0.000 1.032 8 L CA -1.716 53.139 54.840 0.026 0.000 0.805 8 L CB 0.798 42.872 42.059 0.024 0.000 1.253 8 L HN -0.133 nan 8.230 nan 0.000 0.452 9 P HA 0.067 nan 4.420 nan 0.000 0.245 9 P C 0.447 177.348 177.300 -0.664 0.000 1.203 9 P CA 0.859 63.600 63.100 -0.598 0.000 0.792 9 P CB 0.360 31.561 31.700 -0.832 0.000 0.997 10 F N -0.999 119.059 119.950 0.180 0.000 2.746 10 F HA 0.317 4.845 4.527 0.000 0.000 0.320 10 F C 0.800 176.728 175.800 0.214 0.000 1.097 10 F CA -0.612 57.532 58.000 0.240 0.000 1.195 10 F CB -0.217 38.876 39.000 0.155 0.000 1.056 10 F HN -0.319 nan 8.300 nan 0.000 0.562 11 I N 1.846 122.558 120.570 0.237 0.000 2.337 11 I HA 0.178 4.349 4.170 0.000 0.000 0.291 11 I C -0.509 175.705 176.117 0.163 0.000 1.046 11 I CA -0.639 60.717 61.300 0.095 0.000 1.324 11 I CB -0.219 37.812 38.000 0.051 0.000 1.409 11 I HN 0.085 nan 8.210 nan 0.000 0.494 12 Y N 4.399 124.735 120.300 0.059 0.000 2.524 12 Y HA 0.787 5.337 4.550 -0.000 0.000 0.347 12 Y C -0.841 175.056 175.900 -0.005 0.000 1.005 12 Y CA -1.740 56.357 58.100 -0.005 0.000 1.025 12 Y CB 1.137 39.538 38.460 -0.099 0.000 1.275 12 Y HN 0.541 nan 8.280 nan 0.000 0.460 13 K N 0.596 121.083 120.400 0.145 0.000 2.259 13 K HA 0.693 5.013 4.320 0.000 0.000 0.249 13 K C -1.189 175.500 176.600 0.149 0.000 0.942 13 K CA -0.775 55.565 56.287 0.089 0.000 0.816 13 K CB 1.880 34.406 32.500 0.043 0.000 1.155 13 K HN 0.696 nan 8.250 nan 0.000 0.428 14 T N 1.851 116.480 114.554 0.124 0.000 2.814 14 T HA 0.129 4.479 4.350 0.000 0.000 0.297 14 T C 0.039 174.775 174.700 0.061 0.000 0.956 14 T CA -0.611 61.548 62.100 0.098 0.000 1.123 14 T CB 0.102 69.022 68.868 0.086 0.000 0.902 14 T HN 0.555 nan 8.240 nan 0.000 0.528 15 c N 5.938 124.567 118.600 0.049 0.000 2.585 15 c HA 0.301 4.871 4.570 0.000 0.000 0.406 15 c C -1.321 172.790 174.090 0.035 0.000 1.312 15 c CA -1.176 55.179 56.329 0.043 0.000 1.924 15 c CB -0.540 41.993 42.510 0.039 0.000 2.578 15 c HN 0.715 nan 8.230 nan 0.000 0.580 16 P HA 0.011 nan 4.420 nan 0.000 0.270 16 P C 0.607 177.920 177.300 0.022 0.000 1.216 16 P CA 0.243 63.359 63.100 0.027 0.000 0.788 16 P CB 0.559 32.275 31.700 0.027 0.000 0.883 17 E N 0.610 120.820 120.200 0.017 0.000 2.110 17 E HA -0.114 4.236 4.350 0.000 0.000 0.193 17 E C 2.196 178.803 176.600 0.012 0.000 0.988 17 E CA 1.962 58.370 56.400 0.013 0.000 0.804 17 E CB -0.987 28.720 29.700 0.010 0.000 0.745 17 E HN 0.661 nan 8.360 nan 0.000 0.458 18 G N 0.769 109.576 108.800 0.012 0.000 2.418 18 G HA2 -0.190 3.770 3.960 0.000 0.000 0.217 18 G HA3 -0.190 3.770 3.960 0.000 0.000 0.217 18 G C 0.381 175.288 174.900 0.013 0.000 1.158 18 G CA 0.419 45.525 45.100 0.009 0.000 0.771 18 G HN 0.050 nan 8.290 nan 0.000 0.545 19 K N 1.314 121.726 120.400 0.020 0.000 2.322 19 K HA 0.221 4.541 4.320 0.000 0.000 0.283 19 K C -0.215 176.402 176.600 0.028 0.000 1.042 19 K CA -0.173 56.132 56.287 0.029 0.000 0.958 19 K CB 1.000 33.527 32.500 0.045 0.000 0.984 19 K HN 0.168 nan 8.250 nan 0.000 0.473 20 N N 1.648 120.366 118.700 0.030 0.000 2.232 20 N HA 0.083 4.823 4.740 0.000 0.000 0.240 20 N C -1.163 174.365 175.510 0.032 0.000 1.307 20 N CA -0.143 52.921 53.050 0.024 0.000 0.859 20 N CB 0.643 39.140 38.487 0.016 0.000 1.260 20 N HN 0.171 nan 8.380 nan 0.000 0.501 21 L N 1.365 122.619 121.223 0.051 0.000 2.476 21 L HA 0.408 4.748 4.340 0.000 0.000 0.269 21 L C -0.638 176.299 176.870 0.111 0.000 0.965 21 L CA -0.686 54.196 54.840 0.070 0.000 0.845 21 L CB 1.227 43.327 42.059 0.069 0.000 1.259 21 L HN 0.010 nan 8.230 nan 0.000 0.403 22 c N 4.358 123.010 118.600 0.087 0.000 2.463 22 c HA 0.686 5.256 4.570 0.000 0.000 0.380 22 c C 0.215 174.388 174.090 0.139 0.000 1.264 22 c CA -0.685 55.686 56.329 0.070 0.000 2.161 22 c CB -0.358 42.156 42.510 0.008 0.000 2.515 22 c HN 0.624 nan 8.230 nan 0.000 0.565 23 F N 0.610 120.595 119.950 0.059 0.000 2.598 23 F HA 0.809 5.337 4.527 0.000 0.000 0.327 23 F C -0.565 175.309 175.800 0.123 0.000 1.057 23 F CA -1.372 56.681 58.000 0.088 0.000 0.957 23 F CB 1.267 40.306 39.000 0.066 0.000 1.278 23 F HN 0.516 nan 8.300 nan 0.000 0.484 24 K N 2.079 122.576 120.400 0.163 0.000 2.601 24 K HA 0.760 5.080 4.320 0.000 0.000 0.249 24 K C -1.867 174.892 176.600 0.266 0.000 0.966 24 K CA -0.743 55.578 56.287 0.055 0.000 0.827 24 K CB 1.721 34.235 32.500 0.023 0.000 1.178 24 K HN 1.109 nan 8.250 nan 0.000 0.437 25 A N 2.795 125.783 122.820 0.280 0.000 2.305 25 A HA 0.630 4.950 4.320 0.000 0.000 0.322 25 A C -0.770 176.824 177.584 0.017 0.000 1.187 25 A CA -0.384 51.731 52.037 0.129 0.000 0.825 25 A CB 1.465 20.581 19.000 0.193 0.000 1.164 25 A HN 0.639 nan 8.150 nan 0.000 0.498 26 T N 2.975 117.489 114.554 -0.067 0.000 2.921 26 T HA 0.314 4.665 4.350 0.000 0.000 0.297 26 T C -0.571 174.101 174.700 -0.048 0.000 1.013 26 T CA -0.452 61.631 62.100 -0.029 0.000 0.990 26 T CB 1.013 69.870 68.868 -0.019 0.000 1.023 26 T HN 0.589 nan 8.240 nan 0.000 0.447 27 L N 5.269 126.491 121.223 -0.001 0.000 2.597 27 L HA 0.161 4.501 4.340 0.000 0.000 0.271 27 L C 1.513 178.391 176.870 0.014 0.000 1.157 27 L CA 0.476 55.325 54.840 0.016 0.000 0.928 27 L CB 0.224 42.326 42.059 0.071 0.000 1.216 27 L HN 0.760 nan 8.230 nan 0.000 0.481 28 K N 4.340 124.734 120.400 -0.010 0.000 1.975 28 K HA -0.190 4.130 4.320 0.000 0.000 0.225 28 K C 1.327 177.937 176.600 0.017 0.000 1.050 28 K CA 2.190 58.472 56.287 -0.007 0.000 0.992 28 K CB 0.015 32.507 32.500 -0.013 0.000 0.738 28 K HN 0.638 nan 8.250 nan 0.000 0.446 29 K N -0.025 120.404 120.400 0.049 0.000 2.522 29 K HA 0.031 4.351 4.320 0.000 0.000 0.194 29 K C -0.204 176.461 176.600 0.107 0.000 1.026 29 K CA 0.254 56.576 56.287 0.059 0.000 1.119 29 K CB 0.031 32.573 32.500 0.070 0.000 0.856 29 K HN 0.054 nan 8.250 nan 0.000 0.513 30 F N 2.189 122.132 119.950 -0.011 0.000 2.749 30 F HA 0.250 4.777 4.527 0.000 0.000 0.339 30 F C -2.821 172.976 175.800 -0.005 0.000 1.211 30 F CA -2.314 55.683 58.000 -0.006 0.000 1.099 30 F CB 1.616 40.614 39.000 -0.003 0.000 1.359 30 F HN -0.087 nan 8.300 nan 0.000 0.549 31 P HA 0.335 nan 4.420 nan 0.000 0.271 31 P C -1.328 176.039 177.300 0.113 0.000 1.216 31 P CA -0.121 62.944 63.100 -0.059 0.000 0.771 31 P CB 1.530 33.128 31.700 -0.170 0.000 0.864 32 L N 3.140 124.420 121.223 0.095 0.000 2.409 32 L HA 0.354 4.694 4.340 0.000 0.000 0.262 32 L C 1.407 178.318 176.870 0.069 0.000 0.992 32 L CA -0.543 54.375 54.840 0.131 0.000 0.817 32 L CB 1.917 44.062 42.059 0.143 0.000 1.350 32 L HN 0.184 nan 8.230 nan 0.000 0.411 33 K N 1.253 121.707 120.400 0.089 0.000 2.296 33 K HA 0.211 4.531 4.320 0.000 0.000 0.200 33 K C -0.481 175.974 176.600 -0.241 0.000 1.048 33 K CA 1.065 57.306 56.287 -0.077 0.000 0.966 33 K CB 0.176 32.631 32.500 -0.076 0.000 0.754 33 K HN 0.358 nan 8.250 nan 0.000 0.466 34 F N 0.432 120.374 119.950 -0.014 0.000 2.563 34 F HA 0.368 4.895 4.527 0.000 0.000 0.316 34 F C -2.063 173.723 175.800 -0.023 0.000 1.076 34 F CA -2.839 55.143 58.000 -0.031 0.000 0.921 34 F CB 1.398 40.379 39.000 -0.031 0.000 1.209 34 F HN -0.130 nan 8.300 nan 0.000 0.462 35 P HA 0.121 nan 4.420 nan 0.000 0.272 35 P C 0.388 177.739 177.300 0.085 0.000 1.240 35 P CA -0.167 62.980 63.100 0.079 0.000 0.791 35 P CB 1.482 33.202 31.700 0.033 0.000 0.978 36 V N 0.166 120.121 119.914 0.068 0.000 2.725 36 V HA 0.022 4.142 4.120 0.000 0.000 0.247 36 V C 1.132 177.279 176.094 0.089 0.000 1.058 36 V CA 1.625 63.966 62.300 0.068 0.000 1.080 36 V CB -0.656 31.198 31.823 0.052 0.000 0.713 36 V HN 0.575 nan 8.190 nan 0.000 0.465 37 K N -0.281 120.189 120.400 0.117 0.000 2.536 37 K HA 0.738 5.058 4.320 0.000 0.000 0.269 37 K C -1.102 175.492 176.600 -0.009 0.000 0.965 37 K CA -0.775 55.608 56.287 0.161 0.000 0.860 37 K CB 3.181 35.939 32.500 0.430 0.000 1.423 37 K HN -0.030 nan 8.250 nan 0.000 0.438 38 R N -0.176 120.202 120.500 -0.204 0.000 2.560 38 R HA 0.523 4.863 4.340 0.000 0.000 0.267 38 R C -1.048 174.899 176.300 -0.588 0.000 1.150 38 R CA -0.471 55.314 56.100 -0.525 0.000 0.997 38 R CB 2.137 32.321 30.300 -0.194 0.000 1.250 38 R HN 0.911 nan 8.270 nan 0.000 0.433 39 G N 0.913 109.109 108.800 -1.007 0.000 2.490 39 G HA2 0.379 4.339 3.960 0.000 0.000 0.308 39 G HA3 0.379 4.339 3.960 0.000 0.000 0.308 39 G C -1.109 173.755 174.900 -0.059 0.000 1.286 39 G CA -0.601 44.318 45.100 -0.302 0.000 0.825 39 G HN 0.624 nan 8.290 nan 0.000 0.479 40 c N -0.087 118.622 118.600 0.182 0.000 2.382 40 c HA 0.944 5.514 4.570 0.000 0.000 0.363 40 c C 0.833 175.108 174.090 0.309 0.000 1.213 40 c CA 0.388 56.841 56.329 0.206 0.000 2.363 40 c CB 0.456 43.035 42.510 0.116 0.000 2.397 40 c HN 1.295 nan 8.230 nan 0.000 0.573 41 A N 0.967 123.904 122.820 0.195 0.000 2.549 41 A HA 0.636 4.956 4.320 0.000 0.000 0.297 41 A C 0.088 177.693 177.584 0.035 0.000 1.061 41 A CA -0.425 51.661 52.037 0.083 0.000 0.690 41 A CB 1.028 20.057 19.000 0.049 0.000 1.287 41 A HN 0.811 nan 8.150 nan 0.000 0.402 42 D N 0.984 121.380 120.400 -0.006 0.000 2.106 42 D HA -0.014 4.626 4.640 0.000 0.000 0.203 42 D C 0.058 176.347 176.300 -0.019 0.000 0.977 42 D CA 1.070 55.064 54.000 -0.009 0.000 0.844 42 D CB -0.193 40.596 40.800 -0.018 0.000 1.002 42 D HN 0.360 nan 8.370 nan 0.000 0.461 43 N N -0.325 118.347 118.700 -0.046 0.000 2.399 43 N HA 0.181 4.921 4.740 0.000 0.000 0.295 43 N C -0.926 174.534 175.510 -0.083 0.000 1.048 43 N CA -0.604 52.415 53.050 -0.052 0.000 0.886 43 N CB 2.062 40.514 38.487 -0.058 0.000 1.185 43 N HN 0.201 nan 8.380 nan 0.000 0.487 44 c N 3.360 121.927 118.600 -0.055 0.000 2.633 44 c HA 0.197 4.767 4.570 0.000 0.000 0.415 44 c C -1.908 172.097 174.090 -0.142 0.000 1.393 44 c CA -0.837 55.452 56.329 -0.067 0.000 1.700 44 c CB -0.966 41.544 42.510 0.000 0.000 2.541 44 c HN 0.515 nan 8.230 nan 0.000 0.603 45 P HA 0.270 nan 4.420 nan 0.000 0.279 45 P C -0.800 176.364 177.300 -0.225 0.000 1.239 45 P CA -0.101 62.730 63.100 -0.448 0.000 0.789 45 P CB 0.457 31.519 31.700 -1.065 0.000 0.933 46 K N 1.769 122.113 120.400 -0.095 0.000 2.295 46 K HA 0.151 4.471 4.320 0.000 0.000 0.270 46 K C 0.364 177.115 176.600 0.251 0.000 1.011 46 K CA -0.236 56.087 56.287 0.061 0.000 0.953 46 K CB 0.232 32.749 32.500 0.028 0.000 0.956 46 K HN 0.458 nan 8.250 nan 0.000 0.477 47 N N 0.566 119.409 118.700 0.239 0.000 2.395 47 N HA -0.057 4.683 4.740 0.000 0.000 0.246 47 N C -0.154 175.439 175.510 0.138 0.000 1.246 47 N CA 0.069 53.234 53.050 0.191 0.000 0.879 47 N CB 0.549 39.083 38.487 0.078 0.000 1.098 47 N HN 0.557 nan 8.380 nan 0.000 0.444 48 S N 0.397 116.149 115.700 0.088 0.000 2.786 48 S HA 0.612 5.082 4.470 0.000 0.000 0.302 48 S C 1.071 175.683 174.600 0.019 0.000 1.080 48 S CA -0.398 57.839 58.200 0.061 0.000 0.925 48 S CB 0.757 64.006 63.200 0.081 0.000 1.325 48 S HN 0.555 nan 8.310 nan 0.000 0.576 49 A N 0.137 122.968 122.820 0.018 0.000 1.858 49 A HA 0.071 4.391 4.320 0.000 0.000 0.216 49 A C 2.029 179.612 177.584 -0.001 0.000 1.190 49 A CA 1.543 53.586 52.037 0.010 0.000 0.617 49 A CB -1.260 17.748 19.000 0.013 0.000 0.827 49 A HN 0.574 nan 8.150 nan 0.000 0.443 50 L N -1.008 120.211 121.223 -0.006 0.000 2.127 50 L HA 0.227 4.567 4.340 0.000 0.000 0.203 50 L C 0.687 177.529 176.870 -0.047 0.000 1.080 50 L CA 0.948 55.780 54.840 -0.013 0.000 0.768 50 L CB -0.726 41.330 42.059 -0.005 0.000 0.924 50 L HN 0.231 nan 8.230 nan 0.000 0.444 51 L N -0.123 121.037 121.223 -0.103 0.000 2.334 51 L HA 0.425 4.765 4.340 0.000 0.000 0.276 51 L C -0.121 176.544 176.870 -0.341 0.000 1.014 51 L CA -0.559 54.138 54.840 -0.239 0.000 0.815 51 L CB 1.740 43.587 42.059 -0.353 0.000 1.268 51 L HN -0.036 nan 8.230 nan 0.000 0.428 52 K N 2.365 122.573 120.400 -0.319 0.000 2.339 52 K HA 0.422 4.742 4.320 0.000 0.000 0.264 52 K C -1.528 174.916 176.600 -0.261 0.000 0.986 52 K CA -0.429 55.729 56.287 -0.215 0.000 0.866 52 K CB 0.757 33.205 32.500 -0.086 0.000 1.103 52 K HN 0.296 nan 8.250 nan 0.000 0.441 53 Y N 2.074 122.414 120.300 0.066 0.000 2.352 53 Y HA 0.539 5.089 4.550 0.000 0.000 0.326 53 Y C -0.150 175.803 175.900 0.088 0.000 1.166 53 Y CA -0.727 57.434 58.100 0.101 0.000 1.182 53 Y CB 1.943 40.444 38.460 0.068 0.000 1.216 53 Y HN 0.184 nan 8.280 nan 0.000 0.474 54 V N 2.138 122.236 119.914 0.308 0.000 2.817 54 V HA 0.420 4.541 4.120 0.000 0.000 0.303 54 V C -1.054 175.158 176.094 0.197 0.000 1.151 54 V CA -0.971 61.441 62.300 0.186 0.000 0.929 54 V CB 1.783 33.675 31.823 0.115 0.000 1.030 54 V HN 0.933 nan 8.190 nan 0.000 0.427 55 c N 3.607 122.295 118.600 0.147 0.000 2.848 55 c HA 0.977 5.547 4.570 0.000 0.000 0.317 55 c C 0.176 174.317 174.090 0.086 0.000 1.260 55 c CA -0.784 55.629 56.329 0.139 0.000 1.656 55 c CB 1.182 43.769 42.510 0.127 0.000 2.174 55 c HN 1.181 nan 8.230 nan 0.000 0.479 56 c N -0.350 118.294 118.600 0.072 0.000 3.336 56 c HA 0.891 5.461 4.570 0.000 0.000 0.339 56 c C 0.223 174.334 174.090 0.036 0.000 1.468 56 c CA -0.420 55.937 56.329 0.046 0.000 1.287 56 c CB 0.982 43.514 42.510 0.036 0.000 1.682 56 c HN 0.962 nan 8.230 nan 0.000 0.451 57 S N -1.088 114.625 115.700 0.021 0.000 2.835 57 S HA 0.543 5.013 4.470 0.000 0.000 0.248 57 S C -0.339 174.262 174.600 0.001 0.000 1.070 57 S CA -0.145 58.064 58.200 0.014 0.000 1.090 57 S CB -0.265 62.944 63.200 0.014 0.000 0.978 57 S HN 1.025 nan 8.310 nan 0.000 0.510 58 T N 1.753 116.303 114.554 -0.006 0.000 2.993 58 T HA 0.341 4.691 4.350 0.000 0.000 0.312 58 T C -1.565 173.108 174.700 -0.044 0.000 1.115 58 T CA -0.679 61.408 62.100 -0.020 0.000 1.027 58 T CB 1.526 70.387 68.868 -0.013 0.000 1.116 58 T HN 0.111 nan 8.240 nan 0.000 0.464 59 D N 2.473 122.832 120.400 -0.067 0.000 2.586 59 D HA 0.096 4.736 4.640 0.000 0.000 0.234 59 D C 0.460 176.666 176.300 -0.157 0.000 1.132 59 D CA 0.980 54.906 54.000 -0.123 0.000 0.860 59 D CB 0.229 40.947 40.800 -0.136 0.000 1.159 59 D HN 0.550 nan 8.370 nan 0.000 0.490 60 K N 0.526 120.779 120.400 -0.245 0.000 3.117 60 K HA -0.215 4.105 4.320 0.000 0.000 0.269 60 K C 0.767 177.324 176.600 -0.072 0.000 1.098 60 K CA 0.823 56.884 56.287 -0.376 0.000 0.785 60 K CB -1.954 30.313 32.500 -0.389 0.000 1.242 60 K HN 0.679 nan 8.250 nan 0.000 0.491 61 c N -1.092 117.503 118.600 -0.010 0.000 2.926 61 c HA 0.189 4.759 4.570 0.000 0.000 0.272 61 c C 1.070 175.214 174.090 0.089 0.000 1.249 61 c CA -0.173 56.186 56.329 0.049 0.000 1.691 61 c CB -0.940 41.579 42.510 0.016 0.000 1.983 61 c HN 0.523 nan 8.230 nan 0.000 0.615 62 N N 0.000 118.787 118.700 0.146 0.000 0.000 62 N HA 0.000 4.740 4.740 0.000 0.000 0.000 62 N CA 0.000 53.108 53.050 0.096 0.000 0.000 62 N CB 0.000 38.502 38.487 0.024 0.000 0.000 62 N HN 0.000 nan 8.380 nan 0.000 0.000