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 3cam_1_B DATA FIRST_RESID 2 DATA SEQUENCE ATGIVKWFND AKGFGFITPD EGGEDLFAHF SAINXEGFKT LKEGQRVSFD DATA SEQUENCE VTTGPKGKQA ANIQAA 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.599 177.584 0.024 0.000 1.274 2 A CA 0.000 52.052 52.037 0.025 0.000 0.836 2 A CB 0.000 19.021 19.000 0.035 0.000 0.831 3 T N -1.444 113.125 114.554 0.025 0.000 2.926 3 T HA 0.991 5.340 4.350 -0.001 0.000 0.289 3 T C 0.184 174.907 174.700 0.039 0.000 1.054 3 T CA -0.189 61.926 62.100 0.026 0.000 1.015 3 T CB 1.788 70.665 68.868 0.014 0.000 1.167 3 T HN 2.542 nan 8.240 nan 0.000 0.526 4 G N -0.107 108.720 108.800 0.044 0.000 2.356 4 G HA2 0.511 4.471 3.960 -0.001 0.000 0.294 4 G HA3 0.511 4.471 3.960 -0.001 0.000 0.294 4 G C -2.037 172.900 174.900 0.063 0.000 1.423 4 G CA -0.978 44.157 45.100 0.058 0.000 0.806 4 G HN 0.820 nan 8.290 nan 0.000 0.527 5 I N 0.342 120.956 120.570 0.073 0.000 2.392 5 I HA 0.385 4.554 4.170 -0.001 0.000 0.295 5 I C 0.514 176.692 176.117 0.102 0.000 0.985 5 I CA -0.853 60.493 61.300 0.076 0.000 1.221 5 I CB 2.064 40.106 38.000 0.070 0.000 1.366 5 I HN 0.255 nan 8.210 nan 0.000 0.467 6 V N 6.374 126.345 119.914 0.096 0.000 2.450 6 V HA 0.012 4.132 4.120 -0.001 0.000 0.281 6 V C 1.232 177.419 176.094 0.154 0.000 1.019 6 V CA -0.077 62.297 62.300 0.124 0.000 1.062 6 V CB 0.369 32.235 31.823 0.072 0.000 0.979 6 V HN 0.716 nan 8.190 nan 0.000 0.477 7 K N 4.036 124.570 120.400 0.223 0.000 2.137 7 K HA 0.080 4.400 4.320 -0.001 0.000 0.202 7 K C -0.042 176.770 176.600 0.354 0.000 1.052 7 K CA 0.588 57.024 56.287 0.247 0.000 0.961 7 K CB 0.290 32.937 32.500 0.245 0.000 0.741 7 K HN 0.734 nan 8.250 nan 0.000 0.452 8 W N -0.851 120.546 121.300 0.161 0.000 3.571 8 W HA 0.410 5.070 4.660 -0.001 0.000 0.294 8 W C -2.187 174.444 176.519 0.186 0.000 1.257 8 W CA -1.039 56.395 57.345 0.148 0.000 1.206 8 W CB 0.705 30.246 29.460 0.135 0.000 1.325 8 W HN -0.179 nan 8.180 nan 0.000 0.546 9 F N 5.781 125.209 119.950 -0.871 0.000 2.619 9 F HA 0.446 4.973 4.527 -0.000 0.000 0.308 9 F C -1.321 173.743 175.800 -1.226 0.000 1.097 9 F CA -0.806 56.631 58.000 -0.939 0.000 0.953 9 F CB 1.799 40.520 39.000 -0.465 0.000 1.287 9 F HN 0.364 nan 8.300 nan 0.000 0.446 10 N N 3.876 121.637 118.700 -1.564 0.000 2.573 10 N HA 0.160 4.900 4.740 -0.001 0.000 0.262 10 N C -0.537 174.567 175.510 -0.677 0.000 1.029 10 N CA -0.292 52.134 53.050 -1.041 0.000 0.882 10 N CB 1.247 39.074 38.487 -1.101 0.000 1.204 10 N HN 0.664 nan 8.380 nan 0.000 0.519 11 D N 2.527 122.757 120.400 -0.285 0.000 2.263 11 D HA -0.044 4.595 4.640 -0.001 0.000 0.208 11 D C 1.700 177.878 176.300 -0.203 0.000 0.971 11 D CA 0.758 54.672 54.000 -0.143 0.000 0.867 11 D CB 0.293 41.030 40.800 -0.105 0.000 0.929 11 D HN 0.679 nan 8.370 nan 0.000 0.492 12 A N 1.078 123.771 122.820 -0.212 0.000 1.824 12 A HA -0.164 4.156 4.320 -0.001 0.000 0.215 12 A C 1.934 179.439 177.584 -0.132 0.000 1.209 12 A CA 1.225 53.174 52.037 -0.147 0.000 0.614 12 A CB -0.298 18.641 19.000 -0.101 0.000 0.852 12 A HN 0.086 nan 8.150 nan 0.000 0.447 13 K N -1.204 119.120 120.400 -0.127 0.000 2.486 13 K HA 0.169 4.489 4.320 -0.001 0.000 0.194 13 K C 0.791 177.438 176.600 0.079 0.000 1.033 13 K CA 0.548 56.866 56.287 0.051 0.000 1.004 13 K CB -0.094 32.573 32.500 0.278 0.000 0.798 13 K HN 0.832 nan 8.250 nan 0.000 0.495 14 G N 2.308 110.965 108.800 -0.238 0.000 2.248 14 G HA2 -0.250 3.710 3.960 -0.001 0.000 0.263 14 G HA3 -0.250 3.710 3.960 -0.001 0.000 0.263 14 G C -0.282 174.501 174.900 -0.195 0.000 1.082 14 G CA 0.365 45.314 45.100 -0.252 0.000 0.863 14 G HN 0.373 nan 8.290 nan 0.000 0.495 15 F N -2.115 117.306 119.950 -0.881 0.000 2.654 15 F HA 0.865 5.391 4.527 -0.001 0.000 0.308 15 F C 0.222 175.227 175.800 -1.325 0.000 1.108 15 F CA -0.732 56.736 58.000 -0.886 0.000 0.957 15 F CB 0.950 39.732 39.000 -0.364 0.000 1.309 15 F HN 0.681 nan 8.300 nan 0.000 0.446 16 G N 0.598 108.958 108.800 -0.734 0.000 2.815 16 G HA2 0.693 4.653 3.960 -0.001 0.000 0.305 16 G HA3 0.693 4.653 3.960 -0.001 0.000 0.305 16 G C -2.474 172.250 174.900 -0.294 0.000 1.277 16 G CA -1.003 43.897 45.100 -0.334 0.000 0.795 16 G HN 0.601 nan 8.290 nan 0.000 0.528 17 F N -0.121 120.056 119.950 0.378 0.000 2.556 17 F HA 0.593 5.120 4.527 -0.001 0.000 0.314 17 F C 0.073 176.015 175.800 0.237 0.000 1.106 17 F CA -0.620 57.558 58.000 0.296 0.000 0.911 17 F CB 2.423 41.605 39.000 0.304 0.000 1.190 17 F HN 0.122 nan 8.300 nan 0.000 0.448 18 I N 2.422 123.198 120.570 0.343 0.000 2.336 18 I HA 0.279 4.449 4.170 -0.001 0.000 0.292 18 I C -0.234 176.015 176.117 0.219 0.000 0.991 18 I CA -0.454 60.988 61.300 0.236 0.000 1.227 18 I CB 1.750 39.851 38.000 0.169 0.000 1.366 18 I HN 0.521 nan 8.210 nan 0.000 0.466 19 T N 8.030 122.689 114.554 0.174 0.000 2.749 19 T HA 0.247 4.596 4.350 -0.001 0.000 0.295 19 T C -2.292 172.470 174.700 0.104 0.000 0.936 19 T CA -1.065 61.114 62.100 0.131 0.000 1.060 19 T CB 0.669 69.601 68.868 0.107 0.000 0.904 19 T HN 0.378 nan 8.240 nan 0.000 0.500 20 P HA 0.236 nan 4.420 nan 0.000 0.275 20 P C 0.219 177.554 177.300 0.058 0.000 1.227 20 P CA -0.308 62.837 63.100 0.075 0.000 0.781 20 P CB 1.062 32.805 31.700 0.072 0.000 0.906 21 D N 1.144 121.574 120.400 0.049 0.000 2.091 21 D HA -0.113 4.526 4.640 -0.001 0.000 0.199 21 D C 1.022 177.343 176.300 0.034 0.000 0.980 21 D CA 1.433 55.457 54.000 0.040 0.000 0.831 21 D CB -0.082 40.738 40.800 0.033 0.000 0.987 21 D HN 0.557 nan 8.370 nan 0.000 0.460 22 E N 1.223 121.442 120.200 0.032 0.000 2.594 22 E HA 0.348 4.698 4.350 -0.001 0.000 0.300 22 E C 0.831 177.448 176.600 0.028 0.000 1.568 22 E CA -0.076 56.340 56.400 0.027 0.000 1.811 22 E CB -0.699 29.014 29.700 0.023 0.000 1.458 22 E HN 0.154 nan 8.360 nan 0.000 0.470 23 G N 0.019 108.837 108.800 0.031 0.000 2.860 23 G HA2 0.123 4.083 3.960 -0.001 0.000 0.553 23 G HA3 0.123 4.083 3.960 -0.001 0.000 0.553 23 G C 0.283 175.205 174.900 0.036 0.000 1.439 23 G CA -0.187 44.931 45.100 0.030 0.000 0.879 23 G HN 1.229 nan 8.290 nan 0.000 0.545 24 G N -1.021 107.800 108.800 0.035 0.000 2.422 24 G HA2 0.441 4.400 3.960 -0.001 0.000 0.607 24 G HA3 0.441 4.400 3.960 -0.001 0.000 0.607 24 G C -0.257 174.670 174.900 0.045 0.000 1.270 24 G CA 0.796 45.919 45.100 0.039 0.000 0.992 24 G HN 1.632 nan 8.290 nan 0.000 0.499 25 E N -0.065 120.166 120.200 0.052 0.000 2.277 25 E HA 0.440 4.790 4.350 -0.001 0.000 0.274 25 E C -0.548 176.106 176.600 0.090 0.000 1.022 25 E CA -0.634 55.800 56.400 0.058 0.000 0.853 25 E CB 0.607 30.340 29.700 0.055 0.000 1.086 25 E HN 0.353 nan 8.360 nan 0.000 0.397 26 D N 2.267 122.725 120.400 0.096 0.000 2.443 26 D HA 0.159 4.798 4.640 -0.001 0.000 0.239 26 D C -0.639 175.820 176.300 0.265 0.000 1.136 26 D CA 0.370 54.469 54.000 0.165 0.000 0.879 26 D CB 0.493 41.369 40.800 0.126 0.000 1.195 26 D HN 0.233 nan 8.370 nan 0.000 0.443 27 L N 2.098 123.519 121.223 0.330 0.000 2.317 27 L HA 0.393 4.733 4.340 -0.001 0.000 0.281 27 L C -0.017 177.132 176.870 0.465 0.000 1.024 27 L CA -1.094 53.956 54.840 0.350 0.000 0.810 27 L CB 0.961 43.156 42.059 0.227 0.000 1.240 27 L HN 0.264 nan 8.230 nan 0.000 0.427 28 F N 2.704 122.811 119.950 0.262 0.000 2.495 28 F HA 0.511 5.038 4.527 -0.001 0.000 0.365 28 F C 0.212 176.012 175.800 -0.000 0.000 1.090 28 F CA -0.281 57.685 58.000 -0.058 0.000 1.235 28 F CB 0.670 39.666 39.000 -0.007 0.000 1.119 28 F HN 0.498 nan 8.300 nan 0.000 0.562 29 A N 6.578 129.015 122.820 -0.637 0.000 2.410 29 A HA 0.264 4.584 4.320 -0.001 0.000 0.289 29 A C -1.098 176.274 177.584 -0.353 0.000 1.200 29 A CA -0.561 51.308 52.037 -0.281 0.000 0.751 29 A CB 0.051 19.037 19.000 -0.024 0.000 1.161 29 A HN 0.917 nan 8.150 nan 0.000 0.459 30 H N 2.794 121.681 119.070 -0.304 0.000 2.511 30 H HA 0.262 4.818 4.556 -0.001 0.000 0.346 30 H C 0.965 176.385 175.328 0.155 0.000 1.128 30 H CA 0.098 56.131 56.048 -0.025 0.000 1.342 30 H CB 0.734 30.573 29.762 0.128 0.000 1.470 30 H HN 0.738 nan 8.280 nan 0.000 0.546 31 F N 2.489 122.207 119.950 -0.388 0.000 2.216 31 F HA -0.182 4.344 4.527 -0.001 0.000 0.300 31 F C 2.201 177.925 175.800 -0.126 0.000 1.085 31 F CA 0.991 58.869 58.000 -0.204 0.000 1.326 31 F CB -0.409 38.495 39.000 -0.160 0.000 1.027 31 F HN 0.386 nan 8.300 nan 0.000 0.497 32 S N 0.808 115.906 115.700 -1.004 0.000 2.507 32 S HA 0.060 4.529 4.470 -0.001 0.000 0.235 32 S C 1.976 176.477 174.600 -0.166 0.000 0.988 32 S CA 0.387 58.221 58.200 -0.609 0.000 0.944 32 S CB -0.830 62.181 63.200 -0.315 0.000 0.762 32 S HN 0.542 nan 8.310 nan 0.000 0.526 33 A N 1.145 123.945 122.820 -0.034 0.000 2.168 33 A HA 0.327 4.647 4.320 -0.001 0.000 0.215 33 A C 0.938 178.534 177.584 0.020 0.000 1.152 33 A CA 0.083 52.135 52.037 0.026 0.000 0.716 33 A CB -0.672 18.377 19.000 0.081 0.000 0.794 33 A HN 0.637 nan 8.150 nan 0.000 0.465 34 I N 1.543 122.106 120.570 -0.011 0.000 2.598 34 I HA -0.016 4.154 4.170 -0.001 0.000 0.284 34 I C 0.618 176.777 176.117 0.070 0.000 1.140 34 I CA -0.259 61.073 61.300 0.053 0.000 1.420 34 I CB 0.158 38.146 38.000 -0.021 0.000 1.387 34 I HN 0.273 nan 8.210 nan 0.000 0.553 38 G N -0.138 108.651 108.800 -0.019 0.000 2.625 38 G HA2 -0.070 3.889 3.960 -0.001 0.000 0.214 38 G HA3 -0.070 3.889 3.960 -0.001 0.000 0.214 38 G C 0.809 175.418 174.900 -0.484 0.000 1.132 38 G CA 0.465 45.424 45.100 -0.234 0.000 0.782 38 G HN 0.099 nan 8.290 nan 0.000 0.538 39 F N -0.755 119.185 119.950 -0.016 0.000 2.775 39 F HA 0.344 4.870 4.527 -0.001 0.000 0.313 39 F C 1.736 177.528 175.800 -0.014 0.000 1.121 39 F CA -0.421 57.568 58.000 -0.018 0.000 1.206 39 F CB 0.918 39.904 39.000 -0.023 0.000 1.052 39 F HN -0.049 nan 8.300 nan 0.000 0.524 40 K N -0.350 120.107 120.400 0.095 0.000 2.432 40 K HA 0.067 4.386 4.320 -0.001 0.000 0.196 40 K C 0.981 177.600 176.600 0.033 0.000 1.038 40 K CA 0.573 56.897 56.287 0.060 0.000 0.986 40 K CB 0.250 32.770 32.500 0.034 0.000 0.782 40 K HN 0.037 nan 8.250 nan 0.000 0.485 41 T N -0.027 114.535 114.554 0.014 0.000 2.940 41 T HA 0.468 4.818 4.350 -0.001 0.000 0.288 41 T C -1.439 173.266 174.700 0.009 0.000 1.045 41 T CA -0.798 61.301 62.100 -0.001 0.000 1.018 41 T CB 0.936 69.788 68.868 -0.027 0.000 1.151 41 T HN -0.203 nan 8.240 nan 0.000 0.529 42 L N 2.696 123.921 121.223 0.003 0.000 2.334 42 L HA 0.708 5.047 4.340 -0.001 0.000 0.275 42 L C -0.226 176.640 176.870 -0.008 0.000 1.036 42 L CA -0.467 54.379 54.840 0.011 0.000 0.807 42 L CB 1.520 43.584 42.059 0.007 0.000 1.231 42 L HN 0.509 nan 8.230 nan 0.000 0.438 43 K N 1.164 121.563 120.400 -0.002 0.000 2.259 43 K HA 0.338 4.657 4.320 -0.001 0.000 0.252 43 K C -0.784 175.815 176.600 -0.002 0.000 0.936 43 K CA -0.622 55.657 56.287 -0.014 0.000 0.810 43 K CB 1.297 33.781 32.500 -0.028 0.000 1.143 43 K HN 0.555 nan 8.250 nan 0.000 0.427 44 E N 1.527 121.724 120.200 -0.006 0.000 2.417 44 E HA 0.215 4.565 4.350 -0.001 0.000 0.261 44 E C 0.408 177.012 176.600 0.006 0.000 1.000 44 E CA 1.125 57.525 56.400 -0.001 0.000 0.919 44 E CB 0.017 29.715 29.700 -0.004 0.000 0.955 44 E HN 0.739 nan 8.360 nan 0.000 0.455 45 G N 3.532 112.340 108.800 0.012 0.000 2.213 45 G HA2 -0.350 3.609 3.960 -0.001 0.000 0.236 45 G HA3 -0.350 3.609 3.960 -0.001 0.000 0.236 45 G C 0.244 175.161 174.900 0.027 0.000 0.991 45 G CA 0.259 45.370 45.100 0.019 0.000 0.629 45 G HN 0.648 nan 8.290 nan 0.000 0.517 46 Q N 0.791 120.609 119.800 0.030 0.000 2.289 46 Q HA 0.402 4.741 4.340 -0.001 0.000 0.273 46 Q C 0.642 176.674 176.000 0.054 0.000 1.029 46 Q CA -0.335 55.494 55.803 0.044 0.000 0.896 46 Q CB 0.294 29.062 28.738 0.051 0.000 1.182 46 Q HN 0.467 nan 8.270 nan 0.000 0.385 47 R N 3.186 123.717 120.500 0.051 0.000 2.298 47 R HA 0.322 4.661 4.340 -0.001 0.000 0.310 47 R C -0.952 175.387 176.300 0.066 0.000 1.068 47 R CA -0.258 55.875 56.100 0.055 0.000 0.957 47 R CB 0.535 30.855 30.300 0.032 0.000 1.003 47 R HN 0.485 nan 8.270 nan 0.000 0.454 48 V N 1.027 121.007 119.914 0.111 0.000 3.007 48 V HA 0.741 4.861 4.120 -0.001 0.000 0.311 48 V C -0.637 175.549 176.094 0.153 0.000 1.120 48 V CA -0.813 61.572 62.300 0.141 0.000 0.980 48 V CB 2.040 33.978 31.823 0.192 0.000 1.033 48 V HN 0.860 nan 8.190 nan 0.000 0.429 49 S N 2.350 118.090 115.700 0.066 0.000 2.578 49 S HA 0.997 5.467 4.470 -0.001 0.000 0.301 49 S C -0.797 173.811 174.600 0.012 0.000 1.091 49 S CA -0.577 57.532 58.200 -0.152 0.000 1.032 49 S CB 1.554 64.660 63.200 -0.155 0.000 1.064 49 S HN 1.953 nan 8.310 nan 0.000 0.508 50 F N -1.728 118.212 119.950 -0.017 0.000 2.744 50 F HA 0.608 5.135 4.527 -0.000 0.000 0.311 50 F C -1.364 174.428 175.800 -0.013 0.000 1.144 50 F CA -1.230 56.761 58.000 -0.014 0.000 0.938 50 F CB 0.098 39.092 39.000 -0.010 0.000 1.292 50 F HN 0.357 nan 8.300 nan 0.000 0.444 51 D N 1.269 121.802 120.400 0.221 0.000 2.344 51 D HA 0.526 5.166 4.640 -0.001 0.000 0.244 51 D C -0.513 175.941 176.300 0.258 0.000 1.134 51 D CA -0.117 53.977 54.000 0.157 0.000 0.930 51 D CB 1.906 42.757 40.800 0.084 0.000 1.175 51 D HN 0.465 nan 8.370 nan 0.000 0.437 52 V N 0.673 120.695 119.914 0.180 0.000 2.513 52 V HA 0.683 4.802 4.120 -0.001 0.000 0.299 52 V C 0.304 176.443 176.094 0.073 0.000 1.035 52 V CA -0.408 61.981 62.300 0.149 0.000 0.889 52 V CB 1.742 33.653 31.823 0.146 0.000 0.988 52 V HN 0.644 nan 8.190 nan 0.000 0.440 53 T N 2.001 116.582 114.554 0.045 0.000 2.942 53 T HA 0.377 4.726 4.350 -0.001 0.000 0.327 53 T C -0.746 173.960 174.700 0.011 0.000 1.360 53 T CA -0.350 61.765 62.100 0.025 0.000 1.055 53 T CB 1.849 70.730 68.868 0.022 0.000 1.261 53 T HN 0.642 nan 8.240 nan 0.000 0.485 54 T N 3.299 117.858 114.554 0.008 0.000 2.727 54 T HA 0.609 4.959 4.350 -0.001 0.000 0.298 54 T C 0.654 175.353 174.700 -0.002 0.000 0.942 54 T CA -0.280 61.821 62.100 0.002 0.000 0.997 54 T CB 0.693 69.562 68.868 0.003 0.000 0.917 54 T HN 0.830 nan 8.240 nan 0.000 0.487 55 G N 3.180 111.976 108.800 -0.007 0.000 2.887 55 G HA2 0.534 4.493 3.960 -0.001 0.000 0.277 55 G HA3 0.534 4.493 3.960 -0.001 0.000 0.277 55 G C -1.820 173.074 174.900 -0.009 0.000 1.346 55 G CA -1.673 43.422 45.100 -0.008 0.000 1.058 55 G HN 0.284 nan 8.290 nan 0.000 0.535 56 P HA -0.066 nan 4.420 nan 0.000 0.216 56 P C 1.514 178.807 177.300 -0.011 0.000 1.150 56 P CA 1.097 64.191 63.100 -0.009 0.000 0.843 56 P CB 0.269 31.963 31.700 -0.009 0.000 0.787 57 K N -0.813 119.579 120.400 -0.015 0.000 2.525 57 K HA 0.185 4.504 4.320 -0.001 0.000 0.192 57 K C 1.344 177.933 176.600 -0.018 0.000 1.029 57 K CA 0.852 57.128 56.287 -0.018 0.000 1.029 57 K CB -0.382 32.104 32.500 -0.023 0.000 0.814 57 K HN 0.264 nan 8.250 nan 0.000 0.503 58 G N 1.588 110.378 108.800 -0.015 0.000 2.516 58 G HA2 -0.259 3.701 3.960 -0.001 0.000 0.220 58 G HA3 -0.259 3.701 3.960 -0.001 0.000 0.220 58 G C -0.926 173.965 174.900 -0.015 0.000 1.165 58 G CA -0.425 44.667 45.100 -0.013 0.000 1.013 58 G HN 0.203 nan 8.290 nan 0.000 0.590 59 K N 1.418 121.808 120.400 -0.015 0.000 2.412 59 K HA 0.443 4.762 4.320 -0.001 0.000 0.284 59 K C -0.042 176.536 176.600 -0.037 0.000 1.046 59 K CA 0.538 56.815 56.287 -0.016 0.000 0.999 59 K CB 0.022 32.517 32.500 -0.008 0.000 0.941 59 K HN 0.536 nan 8.250 nan 0.000 0.474 60 Q N 1.841 121.617 119.800 -0.040 0.000 2.423 60 Q HA 0.460 4.799 4.340 -0.001 0.000 0.278 60 Q C -1.311 174.632 176.000 -0.094 0.000 1.097 60 Q CA -1.070 54.689 55.803 -0.073 0.000 0.809 60 Q CB 2.198 30.906 28.738 -0.051 0.000 1.391 60 Q HN 0.716 nan 8.270 nan 0.000 0.428 61 A N 1.108 123.813 122.820 -0.192 0.000 2.354 61 A HA 0.679 4.998 4.320 -0.001 0.000 0.281 61 A C -0.497 177.042 177.584 -0.075 0.000 1.174 61 A CA -0.020 51.862 52.037 -0.258 0.000 0.828 61 A CB 0.082 18.724 19.000 -0.598 0.000 1.099 61 A HN 0.661 nan 8.150 nan 0.000 0.516 62 A N 2.813 125.653 122.820 0.034 0.000 2.299 62 A HA 0.660 4.979 4.320 -0.001 0.000 0.332 62 A C 0.668 178.305 177.584 0.088 0.000 1.131 62 A CA -0.285 51.780 52.037 0.046 0.000 0.844 62 A CB 0.160 19.186 19.000 0.043 0.000 1.251 62 A HN 1.753 nan 8.150 nan 0.000 0.486 63 N N -0.689 118.045 118.700 0.057 0.000 2.705 63 N HA -0.153 4.586 4.740 -0.001 0.000 0.255 63 N C -0.686 174.872 175.510 0.080 0.000 1.008 63 N CA 0.769 53.852 53.050 0.054 0.000 0.742 63 N CB -1.527 36.987 38.487 0.044 0.000 0.906 63 N HN 0.570 nan 8.380 nan 0.000 0.541 64 I N 0.746 121.366 120.570 0.082 0.000 2.496 64 I HA 0.072 4.242 4.170 -0.001 0.000 0.285 64 I C 0.879 177.038 176.117 0.068 0.000 1.080 64 I CA 0.216 61.584 61.300 0.115 0.000 1.404 64 I CB 0.712 38.763 38.000 0.085 0.000 1.403 64 I HN 0.290 nan 8.210 nan 0.000 0.539 65 Q N 4.066 123.906 119.800 0.067 0.000 2.495 65 Q HA 0.669 5.008 4.340 -0.001 0.000 0.287 65 Q C -0.873 175.129 176.000 0.003 0.000 1.078 65 Q CA -1.097 54.711 55.803 0.008 0.000 0.793 65 Q CB 2.228 30.952 28.738 -0.024 0.000 1.459 65 Q HN 0.756 nan 8.270 nan 0.000 0.422 66 A N 0.691 123.483 122.820 -0.046 0.000 2.477 66 A HA 0.620 4.940 4.320 -0.001 0.000 0.246 66 A C -0.478 177.068 177.584 -0.062 0.000 1.078 66 A CA 0.448 52.454 52.037 -0.053 0.000 0.770 66 A CB 0.091 19.016 19.000 -0.124 0.000 1.011 66 A HN 0.683 nan 8.150 nan 0.000 0.494 67 A N 0.000 122.796 122.820 -0.040 0.000 2.254 67 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 67 A CA 0.000 52.006 52.037 -0.051 0.000 0.836 67 A CB 0.000 18.973 19.000 -0.044 0.000 0.831 67 A HN 0.000 nan 8.150 nan 0.000 0.486