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 1tej_1_B DATA FIRST_RESID 1 DATA SEQUENCE NSVNPcCDPQ TCKPIEGKHc ISGPccENcY FLRSGTIcQR ARGDGNNDYc DATA SEQUENCE TGITPDcPRN RYN 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 N HA 0.000 nan 4.740 nan 0.000 0.220 1 N C 0.000 175.506 175.510 -0.007 0.000 1.280 1 N CA 0.000 53.047 53.050 -0.006 0.000 0.885 1 N CB 0.000 38.483 38.487 -0.006 0.000 1.341 2 S N -1.358 114.337 115.700 -0.009 0.000 2.707 2 S HA 0.781 5.250 4.470 -0.000 0.000 0.276 2 S C 0.729 175.322 174.600 -0.012 0.000 1.179 2 S CA -0.448 57.746 58.200 -0.010 0.000 0.992 2 S CB 0.284 63.477 63.200 -0.011 0.000 1.030 2 S HN 1.093 nan 8.310 nan 0.000 0.554 3 V N 1.837 121.743 119.914 -0.013 0.000 2.673 3 V HA 0.209 4.329 4.120 -0.000 0.000 0.303 3 V C 0.942 177.024 176.094 -0.020 0.000 1.046 3 V CA -0.365 61.926 62.300 -0.016 0.000 1.126 3 V CB -0.328 31.485 31.823 -0.017 0.000 0.934 3 V HN 0.964 nan 8.190 nan 0.000 0.487 4 N N 6.235 124.922 118.700 -0.022 0.000 2.356 4 N HA 0.050 4.790 4.740 -0.000 0.000 0.252 4 N C -1.328 174.160 175.510 -0.037 0.000 1.241 4 N CA -0.657 52.377 53.050 -0.027 0.000 0.861 4 N CB 1.548 40.018 38.487 -0.028 0.000 1.075 4 N HN 0.580 nan 8.380 nan 0.000 0.461 5 P HA -0.034 nan 4.420 nan 0.000 0.222 5 P C 0.840 178.097 177.300 -0.071 0.000 1.147 5 P CA 0.878 63.947 63.100 -0.051 0.000 0.790 5 P CB 0.097 31.768 31.700 -0.050 0.000 0.780 6 c N -1.602 116.950 118.600 -0.081 0.000 2.673 6 c HA 0.210 4.780 4.570 -0.000 0.000 0.264 6 c C 1.626 175.663 174.090 -0.088 0.000 1.304 6 c CA -0.499 55.764 56.329 -0.111 0.000 1.727 6 c CB -1.402 41.031 42.510 -0.128 0.000 1.932 6 c HN 0.275 nan 8.230 nan 0.000 0.563 7 C N 2.578 121.842 119.300 -0.061 0.000 2.388 7 C HA 0.426 4.886 4.460 -0.000 0.000 0.362 7 C C -0.230 174.737 174.990 -0.040 0.000 1.266 7 C CA -0.278 58.713 59.018 -0.046 0.000 2.028 7 C CB -0.284 27.437 27.740 -0.033 0.000 2.440 7 C HN 0.528 nan 8.230 nan 0.000 0.547 8 D N 6.879 127.259 120.400 -0.034 0.000 2.428 8 D HA 0.289 4.928 4.640 -0.000 0.000 0.221 8 D C -1.324 174.965 176.300 -0.019 0.000 1.123 8 D CA -2.021 51.963 54.000 -0.027 0.000 0.869 8 D CB 1.466 42.251 40.800 -0.025 0.000 1.032 8 D HN 0.430 nan 8.370 nan 0.000 0.506 9 P HA -0.098 nan 4.420 nan 0.000 0.226 9 P C 1.158 178.452 177.300 -0.010 0.000 1.153 9 P CA 0.713 63.805 63.100 -0.013 0.000 0.777 9 P CB 0.520 32.212 31.700 -0.012 0.000 0.794 10 Q N -0.301 119.493 119.800 -0.010 0.000 2.230 10 Q HA -0.063 4.277 4.340 -0.000 0.000 0.202 10 Q C 1.750 177.746 176.000 -0.006 0.000 0.963 10 Q CA 2.051 57.850 55.803 -0.007 0.000 0.866 10 Q CB -0.145 28.589 28.738 -0.007 0.000 0.931 10 Q HN 0.374 nan 8.270 nan 0.000 0.452 11 T N -5.326 109.223 114.554 -0.007 0.000 2.971 11 T HA 0.054 4.404 4.350 -0.000 0.000 0.252 11 T C 1.019 175.716 174.700 -0.005 0.000 1.022 11 T CA 0.106 62.203 62.100 -0.005 0.000 0.980 11 T CB 0.045 68.910 68.868 -0.005 0.000 1.044 11 T HN 0.265 nan 8.240 nan 0.000 0.501 12 C N 2.284 121.580 119.300 -0.007 0.000 4.268 12 C HA -0.087 4.373 4.460 -0.000 0.000 0.299 12 C C 0.048 175.034 174.990 -0.006 0.000 1.429 12 C CA 0.599 59.612 59.018 -0.007 0.000 2.018 12 C CB -2.043 25.695 27.740 -0.003 0.000 1.277 12 C HN 0.558 nan 8.230 nan 0.000 0.767 13 K N -0.167 120.226 120.400 -0.010 0.000 2.378 13 K HA 0.621 4.941 4.320 -0.000 0.000 0.244 13 K C -2.484 174.101 176.600 -0.026 0.000 1.039 13 K CA -1.907 54.373 56.287 -0.011 0.000 0.863 13 K CB 0.333 32.830 32.500 -0.005 0.000 1.326 13 K HN -0.130 nan 8.250 nan 0.000 0.460 14 P HA 0.089 nan 4.420 nan 0.000 0.266 14 P C 0.033 177.298 177.300 -0.059 0.000 1.193 14 P CA 0.074 63.135 63.100 -0.065 0.000 0.770 14 P CB 0.235 31.883 31.700 -0.086 0.000 0.836 15 I N 1.121 121.645 120.570 -0.076 0.000 2.872 15 I HA -0.088 4.081 4.170 -0.000 0.000 0.291 15 I C 1.442 177.527 176.117 -0.053 0.000 1.216 15 I CA 0.316 61.579 61.300 -0.063 0.000 1.424 15 I CB 0.049 38.004 38.000 -0.076 0.000 1.351 15 I HN 0.455 nan 8.210 nan 0.000 0.592 16 E N 4.813 124.996 120.200 -0.028 0.000 2.417 16 E HA 0.090 4.440 4.350 -0.000 0.000 0.261 16 E C 0.978 177.578 176.600 0.001 0.000 1.000 16 E CA 0.827 57.222 56.400 -0.008 0.000 0.919 16 E CB 0.354 30.053 29.700 -0.000 0.000 0.955 16 E HN 0.880 nan 8.360 nan 0.000 0.455 17 G N 4.222 113.039 108.800 0.029 0.000 2.258 17 G HA2 -0.209 3.750 3.960 -0.000 0.000 0.233 17 G HA3 -0.209 3.750 3.960 -0.000 0.000 0.233 17 G C 0.076 175.026 174.900 0.084 0.000 1.006 17 G CA 0.199 45.340 45.100 0.068 0.000 0.620 17 G HN 0.515 nan 8.290 nan 0.000 0.511 18 K N -0.060 120.311 120.400 -0.048 0.000 2.098 18 K HA 0.641 4.961 4.320 -0.000 0.000 0.244 18 K C 0.819 177.377 176.600 -0.070 0.000 1.014 18 K CA -0.464 55.676 56.287 -0.245 0.000 0.917 18 K CB 0.585 32.853 32.500 -0.387 0.000 1.072 18 K HN 0.255 nan 8.250 nan 0.000 0.477 19 H N -1.264 117.610 119.070 -0.327 0.000 2.545 19 H HA 0.148 4.704 4.556 -0.000 0.000 0.283 19 H C 0.792 175.774 175.328 -0.577 0.000 0.997 19 H CA -0.163 55.562 56.048 -0.539 0.000 1.269 19 H CB 0.148 29.269 29.762 -1.069 0.000 1.451 19 H HN 0.692 nan 8.280 nan 0.000 0.508 20 c N -1.199 117.206 118.600 -0.324 0.000 3.321 20 c HA 0.484 5.054 4.570 -0.000 0.000 0.329 20 c C 1.138 175.154 174.090 -0.124 0.000 1.394 20 c CA -0.896 55.321 56.329 -0.187 0.000 1.291 20 c CB 0.863 43.288 42.510 -0.140 0.000 1.606 20 c HN 0.067 nan 8.230 nan 0.000 0.463 21 I N 1.565 122.106 120.570 -0.048 0.000 2.900 21 I HA 0.207 4.377 4.170 -0.000 0.000 0.251 21 I C 1.289 177.391 176.117 -0.026 0.000 1.102 21 I CA 1.474 62.747 61.300 -0.046 0.000 1.457 21 I CB -0.753 37.234 38.000 -0.022 0.000 1.285 21 I HN 1.040 nan 8.210 nan 0.000 0.459 22 S N -0.770 114.936 115.700 0.009 0.000 2.688 22 S HA 0.816 5.286 4.470 -0.000 0.000 0.275 22 S C -0.278 174.352 174.600 0.051 0.000 1.175 22 S CA -0.096 58.116 58.200 0.020 0.000 0.818 22 S CB 2.243 65.451 63.200 0.012 0.000 1.157 22 S HN 0.763 nan 8.310 nan 0.000 0.482 23 G N 0.324 109.153 108.800 0.048 0.000 2.362 23 G HA2 0.279 4.239 3.960 -0.000 0.000 0.656 23 G HA3 0.279 4.239 3.960 -0.000 0.000 0.656 23 G C -2.885 172.052 174.900 0.061 0.000 1.376 23 G CA -0.224 44.911 45.100 0.058 0.000 0.971 23 G HN 0.607 nan 8.290 nan 0.000 0.636 24 P HA 0.087 nan 4.420 nan 0.000 0.222 24 P C 1.204 178.544 177.300 0.066 0.000 1.147 24 P CA 1.288 64.416 63.100 0.047 0.000 0.790 24 P CB 0.175 31.893 31.700 0.031 0.000 0.780 25 c N -1.330 117.325 118.600 0.092 0.000 2.647 25 c HA 0.403 4.973 4.570 -0.000 0.000 0.296 25 c C 0.750 174.965 174.090 0.208 0.000 1.403 25 c CA -0.526 55.878 56.329 0.125 0.000 1.781 25 c CB -1.506 41.061 42.510 0.094 0.000 2.464 25 c HN 0.253 nan 8.230 nan 0.000 0.559 26 c N 1.982 120.685 118.600 0.171 0.000 2.408 26 c HA 0.719 5.289 4.570 -0.000 0.000 0.321 26 c C -0.701 173.446 174.090 0.096 0.000 1.245 26 c CA -0.063 56.365 56.329 0.165 0.000 1.523 26 c CB 0.449 43.031 42.510 0.119 0.000 2.178 26 c HN 0.695 nan 8.230 nan 0.000 0.488 27 E N 4.229 124.483 120.200 0.090 0.000 2.291 27 E HA 0.285 4.635 4.350 -0.000 0.000 0.276 27 E C -0.459 176.167 176.600 0.044 0.000 0.896 27 E CA -0.342 56.093 56.400 0.059 0.000 0.774 27 E CB 0.746 30.490 29.700 0.074 0.000 1.227 27 E HN 0.775 nan 8.360 nan 0.000 0.413 28 N N 3.053 121.749 118.700 -0.008 0.000 2.735 28 N HA -0.227 4.513 4.740 -0.000 0.000 0.248 28 N C -0.197 175.154 175.510 -0.264 0.000 1.083 28 N CA 1.211 54.223 53.050 -0.064 0.000 0.703 28 N CB -2.262 36.248 38.487 0.039 0.000 1.005 28 N HN 0.784 nan 8.380 nan 0.000 0.550 29 c N -3.913 114.529 118.600 -0.263 0.000 4.593 29 c HA -0.263 4.307 4.570 -0.000 0.000 0.263 29 c C 0.321 174.037 174.090 -0.623 0.000 1.378 29 c CA 0.593 56.665 56.329 -0.428 0.000 1.666 29 c CB -2.668 39.527 42.510 -0.525 0.000 1.603 29 c HN 0.569 nan 8.230 nan 0.000 0.704 30 Y N -1.501 118.649 120.300 -0.250 0.000 2.562 30 Y HA 0.726 5.276 4.550 0.000 0.000 0.343 30 Y C 0.371 176.260 175.900 -0.019 0.000 1.025 30 Y CA -1.332 56.539 58.100 -0.382 0.000 1.082 30 Y CB 0.314 38.552 38.460 -0.369 0.000 1.264 30 Y HN 0.008 nan 8.280 nan 0.000 0.478 31 F N 2.109 122.353 119.950 0.490 0.000 2.495 31 F HA 0.202 4.729 4.527 -0.000 0.000 0.365 31 F C 0.406 176.330 175.800 0.207 0.000 1.090 31 F CA -0.720 57.454 58.000 0.290 0.000 1.235 31 F CB -0.021 39.128 39.000 0.247 0.000 1.119 31 F HN 0.158 nan 8.300 nan 0.000 0.562 32 L N 3.403 124.826 121.223 0.333 0.000 2.467 32 L HA 0.155 4.495 4.340 -0.000 0.000 0.270 32 L C 1.005 177.976 176.870 0.169 0.000 1.205 32 L CA -0.362 54.599 54.840 0.201 0.000 0.828 32 L CB 0.264 42.411 42.059 0.146 0.000 1.101 32 L HN 0.568 nan 8.230 nan 0.000 0.479 33 R N 1.609 122.180 120.500 0.120 0.000 2.585 33 R HA 0.009 4.349 4.340 -0.000 0.000 0.275 33 R C 0.186 176.526 176.300 0.067 0.000 1.018 33 R CA -0.226 55.925 56.100 0.086 0.000 1.072 33 R CB 0.559 30.895 30.300 0.060 0.000 0.953 33 R HN 0.771 nan 8.270 nan 0.000 0.419 34 S N 2.783 118.507 115.700 0.039 0.000 2.558 34 S HA 0.197 4.667 4.470 -0.000 0.000 0.293 34 S C 1.113 175.726 174.600 0.022 0.000 1.292 34 S CA 0.122 58.334 58.200 0.020 0.000 1.063 34 S CB 1.140 64.333 63.200 -0.012 0.000 0.831 34 S HN 0.992 nan 8.310 nan 0.000 0.499 35 G N 2.185 111.012 108.800 0.046 0.000 2.213 35 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.236 35 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.236 35 G C 0.236 175.239 174.900 0.172 0.000 0.991 35 G CA -0.051 45.070 45.100 0.034 0.000 0.629 35 G HN 1.104 nan 8.290 nan 0.000 0.517 36 T N 2.212 116.851 114.554 0.141 0.000 2.908 36 T HA 0.366 4.716 4.350 -0.000 0.000 0.301 36 T C 1.007 175.811 174.700 0.174 0.000 1.019 36 T CA 0.300 62.482 62.100 0.137 0.000 1.152 36 T CB 0.763 69.690 68.868 0.098 0.000 0.966 36 T HN 0.312 nan 8.240 nan 0.000 0.540 37 I N 3.769 124.422 120.570 0.138 0.000 2.452 37 I HA 0.071 4.241 4.170 -0.000 0.000 0.287 37 I C 1.549 177.659 176.117 -0.012 0.000 1.079 37 I CA -0.388 60.934 61.300 0.037 0.000 1.387 37 I CB 0.704 38.706 38.000 0.004 0.000 1.404 37 I HN 0.939 nan 8.210 nan 0.000 0.522 38 c N 3.006 121.571 118.600 -0.057 0.000 2.935 38 c HA 0.264 4.834 4.570 -0.000 0.000 0.308 38 c C 0.658 174.718 174.090 -0.051 0.000 1.263 38 c CA -0.258 56.053 56.329 -0.030 0.000 1.738 38 c CB -0.417 42.092 42.510 -0.002 0.000 2.237 38 c HN 0.825 nan 8.230 nan 0.000 0.600 39 Q N 1.078 120.819 119.800 -0.099 0.000 2.280 39 Q HA 0.396 4.736 4.340 -0.000 0.000 0.259 39 Q C -1.339 174.588 176.000 -0.122 0.000 0.964 39 Q CA -0.255 55.496 55.803 -0.087 0.000 0.844 39 Q CB 1.234 29.933 28.738 -0.065 0.000 1.334 39 Q HN 0.530 nan 8.270 nan 0.000 0.423 40 R N 1.358 121.805 120.500 -0.088 0.000 2.390 40 R HA 0.536 4.876 4.340 -0.000 0.000 0.291 40 R C -0.210 176.052 176.300 -0.064 0.000 1.070 40 R CA 0.003 56.051 56.100 -0.085 0.000 1.014 40 R CB 1.099 31.366 30.300 -0.054 0.000 1.007 40 R HN 0.575 nan 8.270 nan 0.000 0.466 41 A N 3.153 125.935 122.820 -0.063 0.000 2.371 41 A HA 0.180 4.499 4.320 -0.000 0.000 0.257 41 A C 0.996 178.565 177.584 -0.026 0.000 1.089 41 A CA -0.530 51.482 52.037 -0.041 0.000 0.794 41 A CB 0.526 19.506 19.000 -0.035 0.000 1.029 41 A HN 0.757 nan 8.150 nan 0.000 0.488 42 R N 2.095 122.584 120.500 -0.019 0.000 2.256 42 R HA -0.197 4.143 4.340 -0.000 0.000 0.216 42 R C 1.964 178.258 176.300 -0.010 0.000 1.080 42 R CA 2.069 58.161 56.100 -0.012 0.000 0.848 42 R CB -1.145 29.150 30.300 -0.009 0.000 0.794 42 R HN 0.846 nan 8.270 nan 0.000 0.438 43 G N 1.245 110.041 108.800 -0.007 0.000 2.777 43 G HA2 -0.057 3.903 3.960 -0.000 0.000 0.211 43 G HA3 -0.057 3.903 3.960 -0.000 0.000 0.211 43 G C 0.243 175.140 174.900 -0.005 0.000 1.149 43 G CA 0.578 45.675 45.100 -0.005 0.000 0.785 43 G HN 0.562 nan 8.290 nan 0.000 0.536 44 D N -1.829 118.568 120.400 -0.006 0.000 3.561 44 D HA 0.319 4.959 4.640 -0.000 0.000 0.302 44 D C 0.833 177.129 176.300 -0.006 0.000 1.417 44 D CA 0.215 54.211 54.000 -0.006 0.000 0.994 44 D CB 0.423 41.221 40.800 -0.004 0.000 1.358 44 D HN -0.056 nan 8.370 nan 0.000 0.626 45 G N -0.891 107.906 108.800 -0.004 0.000 3.519 45 G HA2 0.076 4.035 3.960 -0.000 0.000 0.269 45 G HA3 0.076 4.035 3.960 -0.000 0.000 0.269 45 G C -0.195 174.717 174.900 0.020 0.000 1.028 45 G CA -0.234 44.868 45.100 0.005 0.000 0.809 45 G HN 0.168 nan 8.290 nan 0.000 0.521 46 N N 2.333 121.041 118.700 0.013 0.000 2.602 46 N HA 0.234 4.974 4.740 -0.000 0.000 0.238 46 N C -0.529 174.969 175.510 -0.021 0.000 1.084 46 N CA -0.131 52.940 53.050 0.034 0.000 0.952 46 N CB 0.598 39.114 38.487 0.048 0.000 1.244 46 N HN 0.115 nan 8.380 nan 0.000 0.512 47 N N 0.652 119.296 118.700 -0.094 0.000 2.482 47 N HA 0.306 5.045 4.740 -0.000 0.000 0.279 47 N C -0.624 174.603 175.510 -0.473 0.000 1.182 47 N CA -0.291 52.587 53.050 -0.287 0.000 0.969 47 N CB 1.124 39.368 38.487 -0.406 0.000 1.201 47 N HN 0.270 nan 8.380 nan 0.000 0.523 48 D N 0.421 120.561 120.400 -0.434 0.000 2.175 48 D HA 0.313 4.953 4.640 -0.000 0.000 0.248 48 D C -0.567 175.447 176.300 -0.475 0.000 1.047 48 D CA 0.192 53.992 54.000 -0.333 0.000 0.883 48 D CB 0.727 41.447 40.800 -0.134 0.000 1.180 48 D HN 0.308 nan 8.370 nan 0.000 0.438 49 Y N -0.212 120.097 120.300 0.015 0.000 2.485 49 Y HA 0.271 4.820 4.550 -0.000 0.000 0.345 49 Y C 0.412 176.314 175.900 0.003 0.000 0.998 49 Y CA -1.091 57.016 58.100 0.012 0.000 1.059 49 Y CB 1.109 39.578 38.460 0.014 0.000 1.234 49 Y HN 0.284 nan 8.280 nan 0.000 0.461 50 c N 1.395 120.087 118.600 0.153 0.000 2.665 50 c HA 0.055 4.625 4.570 -0.000 0.000 0.416 50 c C 1.919 176.042 174.090 0.054 0.000 1.305 50 c CA 0.620 56.998 56.329 0.082 0.000 1.903 50 c CB -0.017 42.539 42.510 0.078 0.000 2.704 50 c HN 1.057 nan 8.230 nan 0.000 0.629 51 T N -0.935 113.608 114.554 -0.019 0.000 3.035 51 T HA 0.242 4.592 4.350 -0.000 0.000 0.259 51 T C 1.559 176.201 174.700 -0.097 0.000 1.078 51 T CA 1.096 63.159 62.100 -0.061 0.000 1.132 51 T CB -0.142 68.659 68.868 -0.112 0.000 0.900 51 T HN 1.726 nan 8.240 nan 0.000 0.480 52 G N 2.121 110.847 108.800 -0.123 0.000 2.179 52 G HA2 -0.281 3.678 3.960 -0.000 0.000 0.260 52 G HA3 -0.281 3.678 3.960 -0.000 0.000 0.260 52 G C 0.695 175.398 174.900 -0.327 0.000 0.977 52 G CA 0.517 45.548 45.100 -0.115 0.000 0.641 52 G HN 1.051 nan 8.290 nan 0.000 0.533 53 I N -2.248 117.983 120.570 -0.565 0.000 4.338 53 I HA 0.461 4.631 4.170 -0.000 0.000 0.329 53 I C 0.407 175.877 176.117 -1.078 0.000 1.378 53 I CA 0.523 61.385 61.300 -0.731 0.000 1.170 53 I CB 0.928 38.753 38.000 -0.292 0.000 1.206 53 I HN 0.288 nan 8.210 nan 0.000 0.432 54 T N -2.000 111.930 114.554 -1.040 0.000 2.883 54 T HA 0.537 4.887 4.350 -0.000 0.000 0.301 54 T C -2.655 171.884 174.700 -0.267 0.000 1.158 54 T CA -1.252 60.527 62.100 -0.536 0.000 1.007 54 T CB 2.307 71.055 68.868 -0.199 0.000 1.186 54 T HN -0.162 nan 8.240 nan 0.000 0.499 55 P HA 0.194 nan 4.420 nan 0.000 0.264 55 P C -0.197 177.169 177.300 0.111 0.000 1.259 55 P CA 0.121 63.363 63.100 0.235 0.000 0.841 55 P CB 0.156 32.039 31.700 0.305 0.000 1.232 56 D N 0.280 120.713 120.400 0.055 0.000 2.433 56 D HA 0.006 4.646 4.640 -0.000 0.000 0.255 56 D C -0.416 175.898 176.300 0.023 0.000 1.226 56 D CA -0.601 53.419 54.000 0.035 0.000 1.015 56 D CB 0.384 41.196 40.800 0.020 0.000 1.091 56 D HN -0.117 nan 8.370 nan 0.000 0.527 57 c N 1.286 119.896 118.600 0.016 0.000 2.206 57 c HA 0.411 4.981 4.570 -0.000 0.000 0.324 57 c C -2.493 171.599 174.090 0.003 0.000 1.120 57 c CA -1.394 54.940 56.329 0.009 0.000 1.546 57 c CB -1.189 41.321 42.510 0.001 0.000 2.023 57 c HN 0.366 nan 8.230 nan 0.000 0.448 58 P HA 0.155 nan 4.420 nan 0.000 0.271 58 P C -0.375 176.930 177.300 0.009 0.000 1.216 58 P CA 0.065 63.169 63.100 0.006 0.000 0.771 58 P CB 0.387 32.094 31.700 0.010 0.000 0.864 59 R N 3.503 124.006 120.500 0.005 0.000 2.480 59 R HA -0.017 4.323 4.340 -0.000 0.000 0.303 59 R C 0.593 176.909 176.300 0.027 0.000 0.985 59 R CA -0.105 56.000 56.100 0.008 0.000 1.051 59 R CB -0.194 30.109 30.300 0.005 0.000 0.935 59 R HN 0.464 nan 8.270 nan 0.000 0.410 60 N N 3.334 122.062 118.700 0.046 0.000 2.294 60 N HA -0.132 4.607 4.740 -0.000 0.000 0.263 60 N C 0.429 175.986 175.510 0.077 0.000 1.281 60 N CA 0.552 53.663 53.050 0.103 0.000 0.846 60 N CB 0.690 39.260 38.487 0.138 0.000 1.061 60 N HN 0.543 nan 8.380 nan 0.000 0.478 61 R N 3.019 123.540 120.500 0.034 0.000 2.235 61 R HA -0.024 4.316 4.340 -0.000 0.000 0.213 61 R C 0.894 177.115 176.300 -0.133 0.000 1.059 61 R CA 0.978 57.034 56.100 -0.073 0.000 0.997 61 R CB -0.061 30.153 30.300 -0.144 0.000 0.884 61 R HN 0.632 nan 8.270 nan 0.000 0.462 62 Y N 0.004 120.320 120.300 0.027 0.000 2.516 62 Y HA 0.052 4.602 4.550 -0.000 0.000 0.291 62 Y C 0.289 176.199 175.900 0.016 0.000 1.131 62 Y CA 0.371 58.483 58.100 0.021 0.000 1.281 62 Y CB 0.075 38.552 38.460 0.028 0.000 1.013 62 Y HN 0.045 nan 8.280 nan 0.000 0.554 63 N N 0.000 118.786 118.700 0.143 0.000 1.763 63 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 63 N CA 0.000 53.103 53.050 0.088 0.000 0.885 63 N CB 0.000 38.530 38.487 0.071 0.000 1.341 63 N HN 0.000 nan 8.380 nan 0.000 0.667