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 1k9u_1_A DATA FIRST_RESID 3 DATA SEQUENCE DDMERIFKRF DTNGDGKISL SELTDALRTL GSTSADEVQR MMAEIDTDGD DATA SEQUENCE GFIDFNEFIS FCNANPGLMK DVAKVF 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 3 D HA 0.000 nan 4.640 nan 0.000 0.000 3 D C 0.000 176.314 176.300 0.023 0.000 0.000 3 D CA 0.000 54.008 54.000 0.014 0.000 0.000 3 D CB 0.000 40.806 40.800 0.011 0.000 0.000 4 D N -0.736 119.681 120.400 0.028 0.000 2.264 4 D HA -0.045 4.590 4.640 -0.009 0.000 0.208 4 D C 1.853 178.189 176.300 0.060 0.000 0.966 4 D CA 1.221 55.245 54.000 0.039 0.000 0.864 4 D CB 0.058 40.882 40.800 0.040 0.000 0.933 4 D HN 0.390 nan 8.370 nan 0.000 0.499 5 M N -0.141 119.491 119.600 0.054 0.000 2.067 5 M HA -0.145 4.330 4.480 -0.009 0.000 0.260 5 M C 2.063 178.422 176.300 0.099 0.000 1.069 5 M CA 1.397 56.739 55.300 0.070 0.000 1.117 5 M CB -0.017 32.603 32.600 0.033 0.000 1.334 5 M HN -0.081 nan 8.290 nan 0.000 0.407 6 E N 0.523 120.761 120.200 0.063 0.000 2.106 6 E HA -0.188 4.157 4.350 -0.009 0.000 0.192 6 E C 1.928 178.601 176.600 0.121 0.000 0.984 6 E CA 1.416 57.864 56.400 0.081 0.000 0.806 6 E CB -0.104 29.616 29.700 0.033 0.000 0.750 6 E HN 0.516 nan 8.360 nan 0.000 0.458 7 R N 0.075 120.619 120.500 0.074 0.000 2.073 7 R HA -0.095 4.239 4.340 -0.009 0.000 0.234 7 R C 2.495 178.816 176.300 0.036 0.000 1.134 7 R CA 1.440 57.565 56.100 0.042 0.000 0.952 7 R CB -0.256 30.056 30.300 0.019 0.000 0.850 7 R HN 0.216 nan 8.270 nan 0.000 0.433 8 I N 0.111 120.729 120.570 0.081 0.000 2.252 8 I HA -0.245 3.920 4.170 -0.009 0.000 0.245 8 I C 2.214 178.428 176.117 0.163 0.000 1.102 8 I CA 1.233 62.594 61.300 0.103 0.000 1.385 8 I CB -0.900 37.212 38.000 0.186 0.000 1.064 8 I HN 0.071 nan 8.210 nan 0.000 0.414 9 F N 2.088 122.082 119.950 0.074 0.000 2.095 9 F HA -0.263 4.260 4.527 -0.006 0.000 0.298 9 F C 2.677 178.508 175.800 0.052 0.000 1.104 9 F CA 2.124 60.178 58.000 0.090 0.000 1.232 9 F CB -0.249 38.786 39.000 0.057 0.000 0.987 9 F HN -0.054 nan 8.300 nan 0.000 0.475 10 K N 0.321 120.810 120.400 0.149 0.000 2.057 10 K HA -0.247 4.068 4.320 -0.009 0.000 0.207 10 K C 2.461 178.987 176.600 -0.123 0.000 1.049 10 K CA 1.496 57.798 56.287 0.025 0.000 0.931 10 K CB -0.327 32.209 32.500 0.061 0.000 0.714 10 K HN 0.246 nan 8.250 nan 0.000 0.440 11 R N -0.519 119.853 120.500 -0.214 0.000 2.105 11 R HA -0.144 4.191 4.340 -0.009 0.000 0.239 11 R C 1.323 177.287 176.300 -0.561 0.000 1.135 11 R CA 1.741 57.576 56.100 -0.442 0.000 0.967 11 R CB -0.145 29.749 30.300 -0.677 0.000 0.861 11 R HN 0.191 nan 8.270 nan 0.000 0.442 12 F N -0.062 119.817 119.950 -0.119 0.000 2.749 12 F HA 0.144 4.665 4.527 -0.010 0.000 0.300 12 F C 0.420 176.096 175.800 -0.207 0.000 1.103 12 F CA -0.333 57.581 58.000 -0.144 0.000 1.342 12 F CB 0.113 39.034 39.000 -0.133 0.000 1.098 12 F HN -0.042 nan 8.300 nan 0.000 0.586 13 D N 0.205 120.505 120.400 -0.166 0.000 2.558 13 D HA 0.046 4.681 4.640 -0.009 0.000 0.221 13 D C 1.300 177.548 176.300 -0.086 0.000 1.143 13 D CA 0.338 54.220 54.000 -0.197 0.000 1.010 13 D CB 0.225 40.841 40.800 -0.306 0.000 1.068 13 D HN 0.013 nan 8.370 nan 0.000 0.511 14 T N 1.556 116.085 114.554 -0.041 0.000 2.624 14 T HA -0.246 4.099 4.350 -0.009 0.000 0.268 14 T C 1.427 176.115 174.700 -0.019 0.000 1.041 14 T CA 1.792 63.879 62.100 -0.022 0.000 1.159 14 T CB -0.222 68.647 68.868 0.001 0.000 0.863 14 T HN 0.535 nan 8.240 nan 0.000 0.434 15 N N 0.997 119.688 118.700 -0.015 0.000 2.322 15 N HA 0.176 4.911 4.740 -0.009 0.000 0.194 15 N C 1.183 176.693 175.510 -0.000 0.000 1.126 15 N CA 0.728 53.774 53.050 -0.006 0.000 0.845 15 N CB -0.597 37.889 38.487 -0.001 0.000 0.976 15 N HN 0.493 nan 8.380 nan 0.000 0.475 16 G N 1.817 110.614 108.800 -0.005 0.000 2.321 16 G HA2 -0.326 3.628 3.960 -0.009 0.000 0.287 16 G HA3 -0.326 3.628 3.960 -0.009 0.000 0.287 16 G C 0.211 175.132 174.900 0.034 0.000 1.018 16 G CA 0.686 45.795 45.100 0.014 0.000 0.855 16 G HN 0.682 nan 8.290 nan 0.000 0.507 17 D N -1.002 119.418 120.400 0.034 0.000 2.328 17 D HA 0.348 4.982 4.640 -0.009 0.000 0.221 17 D C 1.768 178.118 176.300 0.083 0.000 1.072 17 D CA 0.395 54.423 54.000 0.047 0.000 0.850 17 D CB -0.505 40.316 40.800 0.034 0.000 0.922 17 D HN 1.473 nan 8.370 nan 0.000 0.516 18 G N 0.665 109.542 108.800 0.129 0.000 2.176 18 G HA2 -0.280 3.675 3.960 -0.009 0.000 0.253 18 G HA3 -0.280 3.675 3.960 -0.009 0.000 0.253 18 G C 0.066 175.176 174.900 0.350 0.000 0.979 18 G CA 0.381 45.627 45.100 0.244 0.000 0.641 18 G HN 0.750 nan 8.290 nan 0.000 0.530 19 K N -0.523 119.998 120.400 0.202 0.000 2.502 19 K HA 0.764 5.079 4.320 -0.009 0.000 0.257 19 K C -0.702 175.906 176.600 0.013 0.000 0.938 19 K CA -1.381 55.027 56.287 0.201 0.000 0.819 19 K CB 1.986 34.569 32.500 0.139 0.000 1.333 19 K HN 0.112 nan 8.250 nan 0.000 0.434 20 I N 2.945 123.506 120.570 -0.016 0.000 2.312 20 I HA 0.076 4.240 4.170 -0.009 0.000 0.291 20 I C 0.578 176.684 176.117 -0.019 0.000 1.031 20 I CA -0.396 60.851 61.300 -0.089 0.000 1.293 20 I CB 1.471 39.396 38.000 -0.124 0.000 1.403 20 I HN 0.828 nan 8.210 nan 0.000 0.484 21 S N 5.583 121.270 115.700 -0.022 0.000 2.661 21 S HA 0.240 4.704 4.470 -0.009 0.000 0.265 21 S C 0.874 175.466 174.600 -0.013 0.000 1.225 21 S CA -0.678 57.518 58.200 -0.007 0.000 0.986 21 S CB 1.246 64.443 63.200 -0.005 0.000 1.008 21 S HN 0.574 nan 8.310 nan 0.000 0.565 22 L N 1.536 122.755 121.223 -0.007 0.000 2.046 22 L HA -0.054 4.280 4.340 -0.009 0.000 0.208 22 L C 2.763 179.623 176.870 -0.018 0.000 1.077 22 L CA 2.542 57.376 54.840 -0.012 0.000 0.747 22 L CB -1.297 40.758 42.059 -0.006 0.000 0.896 22 L HN 0.988 nan 8.230 nan 0.000 0.432 23 S N -1.559 114.134 115.700 -0.013 0.000 2.383 23 S HA -0.183 4.282 4.470 -0.009 0.000 0.227 23 S C 1.788 176.379 174.600 -0.014 0.000 1.026 23 S CA 1.163 59.356 58.200 -0.011 0.000 0.981 23 S CB -0.652 62.545 63.200 -0.004 0.000 0.818 23 S HN 0.617 nan 8.310 nan 0.000 0.472 24 E N 0.734 120.925 120.200 -0.015 0.000 2.152 24 E HA -0.006 4.339 4.350 -0.009 0.000 0.192 24 E C 1.988 178.557 176.600 -0.052 0.000 0.983 24 E CA 0.943 57.337 56.400 -0.010 0.000 0.818 24 E CB -0.265 29.426 29.700 -0.015 0.000 0.758 24 E HN 0.434 nan 8.360 nan 0.000 0.467 25 L N 0.868 122.050 121.223 -0.069 0.000 2.109 25 L HA -0.102 4.233 4.340 -0.009 0.000 0.207 25 L C 2.115 178.911 176.870 -0.124 0.000 1.086 25 L CA 1.767 56.540 54.840 -0.112 0.000 0.760 25 L CB -0.547 41.471 42.059 -0.068 0.000 0.910 25 L HN -0.007 nan 8.230 nan 0.000 0.437 26 T N -0.374 114.135 114.554 -0.074 0.000 2.708 26 T HA -0.166 4.179 4.350 -0.009 0.000 0.266 26 T C 1.488 176.144 174.700 -0.074 0.000 1.037 26 T CA 1.622 63.685 62.100 -0.062 0.000 1.146 26 T CB -0.346 68.501 68.868 -0.034 0.000 0.865 26 T HN 0.401 nan 8.240 nan 0.000 0.435 27 D N 1.236 121.601 120.400 -0.058 0.000 2.144 27 D HA -0.009 4.626 4.640 -0.009 0.000 0.199 27 D C 2.373 178.605 176.300 -0.113 0.000 0.984 27 D CA 1.156 55.140 54.000 -0.027 0.000 0.834 27 D CB -0.373 40.456 40.800 0.048 0.000 0.955 27 D HN 0.405 nan 8.370 nan 0.000 0.465 28 A N 0.836 123.442 122.820 -0.357 0.000 1.902 28 A HA -0.124 4.191 4.320 -0.009 0.000 0.217 28 A C 2.414 179.706 177.584 -0.486 0.000 1.181 28 A CA 0.881 52.333 52.037 -0.975 0.000 0.623 28 A CB -0.739 17.451 19.000 -1.350 0.000 0.818 28 A HN 0.193 nan 8.150 nan 0.000 0.443 29 L N -1.224 119.836 121.223 -0.271 0.000 2.056 29 L HA -0.154 4.181 4.340 -0.009 0.000 0.207 29 L C 2.806 179.630 176.870 -0.077 0.000 1.078 29 L CA 1.317 56.073 54.840 -0.139 0.000 0.749 29 L CB -0.436 41.571 42.059 -0.087 0.000 0.901 29 L HN 0.339 nan 8.230 nan 0.000 0.433 30 R N -0.898 119.565 120.500 -0.062 0.000 2.148 30 R HA -0.086 4.248 4.340 -0.009 0.000 0.227 30 R C 2.214 178.517 176.300 0.005 0.000 1.103 30 R CA 1.461 57.549 56.100 -0.019 0.000 0.983 30 R CB -0.374 29.920 30.300 -0.009 0.000 0.874 30 R HN 0.325 nan 8.270 nan 0.000 0.451 31 T N 1.729 116.288 114.554 0.008 0.000 2.770 31 T HA -0.070 4.275 4.350 -0.009 0.000 0.263 31 T C 1.786 176.521 174.700 0.058 0.000 1.039 31 T CA 0.825 62.971 62.100 0.076 0.000 1.142 31 T CB -0.104 68.893 68.868 0.214 0.000 0.868 31 T HN 0.213 nan 8.240 nan 0.000 0.435 32 L N 0.864 122.097 121.223 0.017 0.000 2.042 32 L HA -0.031 4.303 4.340 -0.009 0.000 0.210 32 L C 2.516 179.403 176.870 0.028 0.000 1.076 32 L CA 1.785 56.640 54.840 0.024 0.000 0.749 32 L CB -0.762 41.293 42.059 -0.007 0.000 0.893 32 L HN 0.354 nan 8.230 nan 0.000 0.432 33 G N -1.046 107.767 108.800 0.021 0.000 2.443 33 G HA2 -0.236 3.719 3.960 -0.009 0.000 0.219 33 G HA3 -0.236 3.719 3.960 -0.009 0.000 0.219 33 G C 1.310 176.227 174.900 0.027 0.000 1.131 33 G CA 0.701 45.817 45.100 0.027 0.000 0.775 33 G HN 0.583 nan 8.290 nan 0.000 0.547 34 S N 0.035 115.753 115.700 0.029 0.000 2.583 34 S HA 0.259 4.723 4.470 -0.009 0.000 0.239 34 S C 0.458 175.076 174.600 0.030 0.000 0.966 34 S CA -0.349 57.868 58.200 0.028 0.000 0.973 34 S CB 0.055 63.272 63.200 0.028 0.000 0.794 34 S HN 0.010 nan 8.310 nan 0.000 0.463 35 T N 3.003 117.576 114.554 0.032 0.000 2.870 35 T HA 0.269 4.614 4.350 -0.009 0.000 0.300 35 T C 0.330 175.042 174.700 0.019 0.000 0.989 35 T CA 0.057 62.175 62.100 0.030 0.000 1.139 35 T CB 1.130 70.017 68.868 0.031 0.000 0.920 35 T HN 0.446 nan 8.240 nan 0.000 0.537 36 S N 1.815 117.524 115.700 0.016 0.000 2.576 36 S HA 0.357 4.822 4.470 -0.009 0.000 0.276 36 S C 1.701 176.302 174.600 0.002 0.000 1.339 36 S CA -0.315 57.890 58.200 0.008 0.000 1.039 36 S CB 0.371 63.575 63.200 0.007 0.000 0.902 36 S HN 0.787 nan 8.310 nan 0.000 0.516 37 A N 3.599 126.416 122.820 -0.004 0.000 1.986 37 A HA -0.130 4.185 4.320 -0.009 0.000 0.220 37 A C 1.682 179.255 177.584 -0.017 0.000 1.171 37 A CA 2.276 54.305 52.037 -0.014 0.000 0.640 37 A CB -1.043 17.946 19.000 -0.018 0.000 0.811 37 A HN 0.917 nan 8.150 nan 0.000 0.451 38 D N -0.500 119.893 120.400 -0.012 0.000 2.117 38 D HA -0.107 4.528 4.640 -0.009 0.000 0.197 38 D C 2.067 178.362 176.300 -0.009 0.000 0.987 38 D CA 1.552 55.545 54.000 -0.012 0.000 0.829 38 D CB -0.119 40.676 40.800 -0.007 0.000 0.961 38 D HN 0.692 nan 8.370 nan 0.000 0.460 39 E N -0.287 119.912 120.200 -0.002 0.000 2.112 39 E HA -0.061 4.283 4.350 -0.009 0.000 0.190 39 E C 2.181 178.781 176.600 -0.001 0.000 0.979 39 E CA 0.410 56.812 56.400 0.004 0.000 0.814 39 E CB 0.164 29.872 29.700 0.015 0.000 0.762 39 E HN 0.103 nan 8.360 nan 0.000 0.460 40 V N 1.755 121.665 119.914 -0.007 0.000 2.490 40 V HA -0.268 3.846 4.120 -0.009 0.000 0.250 40 V C 2.454 178.530 176.094 -0.030 0.000 1.061 40 V CA 1.873 64.163 62.300 -0.016 0.000 1.064 40 V CB -0.487 31.325 31.823 -0.019 0.000 0.670 40 V HN 0.208 nan 8.190 nan 0.000 0.461 41 Q N 0.891 120.672 119.800 -0.032 0.000 2.135 41 Q HA -0.196 4.139 4.340 -0.009 0.000 0.204 41 Q C 2.229 178.210 176.000 -0.033 0.000 0.981 41 Q CA 1.793 57.570 55.803 -0.043 0.000 0.856 41 Q CB -0.323 28.389 28.738 -0.042 0.000 0.902 41 Q HN 0.589 nan 8.270 nan 0.000 0.425 42 R N -0.582 119.907 120.500 -0.019 0.000 2.092 42 R HA -0.042 4.293 4.340 -0.009 0.000 0.231 42 R C 2.386 178.682 176.300 -0.008 0.000 1.119 42 R CA 1.453 57.547 56.100 -0.009 0.000 0.970 42 R CB -0.432 29.869 30.300 0.001 0.000 0.864 42 R HN 0.411 nan 8.270 nan 0.000 0.440 43 M N 0.520 120.112 119.600 -0.013 0.000 2.132 43 M HA -0.152 4.323 4.480 -0.009 0.000 0.263 43 M C 2.319 178.595 176.300 -0.041 0.000 1.065 43 M CA 1.460 56.748 55.300 -0.019 0.000 1.122 43 M CB -0.007 32.576 32.600 -0.028 0.000 1.365 43 M HN 0.096 nan 8.290 nan 0.000 0.411 44 M N 1.040 120.611 119.600 -0.049 0.000 2.080 44 M HA -0.120 4.355 4.480 -0.009 0.000 0.260 44 M C 2.052 178.329 176.300 -0.038 0.000 1.068 44 M CA 2.437 57.702 55.300 -0.058 0.000 1.109 44 M CB -0.883 31.674 32.600 -0.072 0.000 1.342 44 M HN 0.307 nan 8.290 nan 0.000 0.405 45 A N -0.211 122.592 122.820 -0.030 0.000 1.940 45 A HA -0.159 4.155 4.320 -0.009 0.000 0.219 45 A C 2.072 179.657 177.584 0.002 0.000 1.176 45 A CA 1.900 53.928 52.037 -0.015 0.000 0.631 45 A CB -0.844 18.148 19.000 -0.013 0.000 0.814 45 A HN 0.652 nan 8.150 nan 0.000 0.446 46 E N -0.165 120.040 120.200 0.007 0.000 2.072 46 E HA -0.121 4.224 4.350 -0.009 0.000 0.191 46 E C 1.952 178.576 176.600 0.040 0.000 0.985 46 E CA 1.198 57.615 56.400 0.028 0.000 0.801 46 E CB -0.282 29.442 29.700 0.040 0.000 0.750 46 E HN 0.758 nan 8.360 nan 0.000 0.452 47 I N 1.023 121.605 120.570 0.020 0.000 2.584 47 I HA -0.130 4.035 4.170 -0.009 0.000 0.255 47 I C 1.021 177.161 176.117 0.040 0.000 1.145 47 I CA 0.259 61.577 61.300 0.029 0.000 1.462 47 I CB -0.010 37.948 38.000 -0.069 0.000 1.102 47 I HN -0.133 nan 8.210 nan 0.000 0.433 48 D N 1.353 121.768 120.400 0.026 0.000 2.489 48 D HA -0.010 4.625 4.640 -0.009 0.000 0.237 48 D C 1.179 177.504 176.300 0.041 0.000 1.212 48 D CA 0.322 54.345 54.000 0.040 0.000 1.058 48 D CB 0.476 41.289 40.800 0.022 0.000 1.098 48 D HN 0.066 nan 8.370 nan 0.000 0.509 49 T N 1.760 116.343 114.554 0.049 0.000 2.788 49 T HA -0.207 4.138 4.350 -0.009 0.000 0.268 49 T C 1.035 175.758 174.700 0.038 0.000 1.044 49 T CA 1.608 63.733 62.100 0.041 0.000 1.139 49 T CB -0.127 68.765 68.868 0.040 0.000 0.867 49 T HN 0.550 nan 8.240 nan 0.000 0.454 50 D N 0.307 120.735 120.400 0.046 0.000 2.339 50 D HA 0.262 4.897 4.640 -0.009 0.000 0.217 50 D C 1.349 177.677 176.300 0.047 0.000 1.050 50 D CA 0.401 54.428 54.000 0.044 0.000 0.856 50 D CB -0.807 40.023 40.800 0.049 0.000 0.922 50 D HN 0.361 nan 8.370 nan 0.000 0.518 51 G N 1.950 110.777 108.800 0.046 0.000 2.305 51 G HA2 -0.315 3.640 3.960 -0.009 0.000 0.287 51 G HA3 -0.315 3.640 3.960 -0.009 0.000 0.287 51 G C 0.544 175.477 174.900 0.055 0.000 1.036 51 G CA 0.606 45.729 45.100 0.038 0.000 0.887 51 G HN 0.600 nan 8.290 nan 0.000 0.505 52 D N -0.745 119.713 120.400 0.096 0.000 2.339 52 D HA 0.299 4.934 4.640 -0.009 0.000 0.217 52 D C 1.710 178.137 176.300 0.212 0.000 1.050 52 D CA 0.534 54.628 54.000 0.156 0.000 0.856 52 D CB -0.405 40.506 40.800 0.185 0.000 0.922 52 D HN 1.505 nan 8.370 nan 0.000 0.518 53 G N -0.401 108.428 108.800 0.048 0.000 2.175 53 G HA2 -0.211 3.744 3.960 -0.009 0.000 0.244 53 G HA3 -0.211 3.744 3.960 -0.009 0.000 0.244 53 G C -0.111 174.454 174.900 -0.557 0.000 0.982 53 G CA 0.217 45.179 45.100 -0.230 0.000 0.641 53 G HN 0.339 nan 8.290 nan 0.000 0.527 54 F N -0.666 119.288 119.950 0.006 0.000 2.626 54 F HA 0.720 5.242 4.527 -0.009 0.000 0.311 54 F C 0.229 176.039 175.800 0.016 0.000 1.088 54 F CA -1.342 56.661 58.000 0.005 0.000 0.949 54 F CB 1.436 40.439 39.000 0.004 0.000 1.322 54 F HN -0.070 nan 8.300 nan 0.000 0.461 55 I N 2.513 123.208 120.570 0.208 0.000 2.328 55 I HA 0.217 4.381 4.170 -0.009 0.000 0.287 55 I C -0.768 175.449 176.117 0.168 0.000 1.012 55 I CA -0.666 60.725 61.300 0.152 0.000 1.195 55 I CB 0.705 38.773 38.000 0.114 0.000 1.350 55 I HN 0.554 nan 8.210 nan 0.000 0.464 56 D N 4.953 125.452 120.400 0.164 0.000 2.423 56 D HA 0.017 4.652 4.640 -0.009 0.000 0.255 56 D C 0.895 177.347 176.300 0.254 0.000 1.174 56 D CA -0.455 53.642 54.000 0.162 0.000 1.008 56 D CB 0.668 41.542 40.800 0.123 0.000 1.101 56 D HN 0.316 nan 8.370 nan 0.000 0.516 57 F N 0.169 120.158 119.950 0.064 0.000 2.161 57 F HA -0.137 4.386 4.527 -0.007 0.000 0.300 57 F C 1.862 177.764 175.800 0.170 0.000 1.089 57 F CA 1.538 59.605 58.000 0.113 0.000 1.282 57 F CB -0.816 38.218 39.000 0.057 0.000 1.010 57 F HN 0.576 nan 8.300 nan 0.000 0.485 58 N N -0.053 118.696 118.700 0.081 0.000 2.069 58 N HA -0.226 4.509 4.740 -0.009 0.000 0.191 58 N C 1.721 177.229 175.510 -0.003 0.000 1.031 58 N CA 1.548 54.577 53.050 -0.035 0.000 0.852 58 N CB -0.096 38.401 38.487 0.017 0.000 1.018 58 N HN 0.434 nan 8.380 nan 0.000 0.423 59 E N -0.393 119.856 120.200 0.082 0.000 2.106 59 E HA -0.178 4.167 4.350 -0.009 0.000 0.192 59 E C 1.649 178.330 176.600 0.135 0.000 0.984 59 E CA 0.760 57.218 56.400 0.096 0.000 0.806 59 E CB -0.172 29.595 29.700 0.112 0.000 0.750 59 E HN 0.406 nan 8.360 nan 0.000 0.458 60 F N 1.558 121.531 119.950 0.038 0.000 2.102 60 F HA -0.153 4.370 4.527 -0.006 0.000 0.298 60 F C 1.970 177.795 175.800 0.042 0.000 1.105 60 F CA 1.259 59.301 58.000 0.070 0.000 1.239 60 F CB -0.082 39.017 39.000 0.165 0.000 0.991 60 F HN -0.102 nan 8.300 nan 0.000 0.474 61 I N -0.718 119.796 120.570 -0.093 0.000 2.208 61 I HA -0.342 3.823 4.170 -0.009 0.000 0.245 61 I C 2.741 178.751 176.117 -0.178 0.000 1.097 61 I CA 1.591 62.737 61.300 -0.257 0.000 1.363 61 I CB -0.790 36.961 38.000 -0.414 0.000 1.051 61 I HN 0.224 nan 8.210 nan 0.000 0.413 62 S N 0.661 116.300 115.700 -0.101 0.000 2.370 62 S HA -0.255 4.210 4.470 -0.009 0.000 0.226 62 S C 2.063 176.623 174.600 -0.067 0.000 1.033 62 S CA 1.553 59.713 58.200 -0.066 0.000 1.011 62 S CB -0.454 62.736 63.200 -0.017 0.000 0.852 62 S HN 0.453 nan 8.310 nan 0.000 0.457 63 F N 1.576 121.414 119.950 -0.187 0.000 2.102 63 F HA -0.106 4.418 4.527 -0.006 0.000 0.298 63 F C 2.496 178.148 175.800 -0.246 0.000 1.105 63 F CA 1.612 59.494 58.000 -0.197 0.000 1.239 63 F CB -0.842 38.033 39.000 -0.209 0.000 0.991 63 F HN 0.314 nan 8.300 nan 0.000 0.474 64 C N 1.026 120.195 119.300 -0.219 0.000 2.413 64 C HA -0.195 4.259 4.460 -0.009 0.000 0.276 64 C C 2.566 177.408 174.990 -0.246 0.000 1.236 64 C CA 1.357 60.211 59.018 -0.273 0.000 1.735 64 C CB -1.483 26.082 27.740 -0.291 0.000 2.031 64 C HN 0.546 nan 8.230 nan 0.000 0.474 65 N N 1.359 119.938 118.700 -0.201 0.000 2.166 65 N HA -0.080 4.654 4.740 -0.009 0.000 0.186 65 N C 1.692 177.097 175.510 -0.175 0.000 1.019 65 N CA 1.695 54.652 53.050 -0.155 0.000 0.856 65 N CB -0.484 37.931 38.487 -0.121 0.000 0.993 65 N HN 0.580 nan 8.380 nan 0.000 0.426 66 A N 0.011 122.691 122.820 -0.234 0.000 2.169 66 A HA 0.079 4.393 4.320 -0.009 0.000 0.212 66 A C 0.550 177.956 177.584 -0.296 0.000 1.153 66 A CA 0.453 52.348 52.037 -0.237 0.000 0.756 66 A CB 0.101 18.959 19.000 -0.236 0.000 0.813 66 A HN 0.176 nan 8.150 nan 0.000 0.471 67 N N 0.043 118.508 118.700 -0.392 0.000 2.765 67 N HA 0.146 4.881 4.740 -0.009 0.000 0.277 67 N C -2.427 172.942 175.510 -0.235 0.000 1.750 67 N CA -0.967 51.859 53.050 -0.374 0.000 0.827 67 N CB 1.273 39.355 38.487 -0.675 0.000 1.200 67 N HN 0.220 nan 8.380 nan 0.000 0.494 68 P HA -0.125 nan 4.420 nan 0.000 0.216 68 P C 1.450 178.715 177.300 -0.058 0.000 1.150 68 P CA 1.164 64.210 63.100 -0.090 0.000 0.837 68 P CB 0.402 32.060 31.700 -0.070 0.000 0.786 69 G N 0.735 109.499 108.800 -0.061 0.000 2.404 69 G HA2 -0.182 3.772 3.960 -0.009 0.000 0.215 69 G HA3 -0.182 3.772 3.960 -0.009 0.000 0.215 69 G C 1.770 176.663 174.900 -0.012 0.000 1.174 69 G CA 0.457 45.540 45.100 -0.029 0.000 0.780 69 G HN 0.207 nan 8.290 nan 0.000 0.537 70 L N 0.021 121.228 121.223 -0.026 0.000 2.042 70 L HA -0.091 4.244 4.340 -0.009 0.000 0.210 70 L C 2.905 179.809 176.870 0.057 0.000 1.076 70 L CA 1.590 56.446 54.840 0.027 0.000 0.749 70 L CB -0.386 41.701 42.059 0.046 0.000 0.893 70 L HN 0.339 nan 8.230 nan 0.000 0.432 71 M N -0.002 119.612 119.600 0.023 0.000 2.149 71 M HA -0.253 4.222 4.480 -0.009 0.000 0.261 71 M C 2.211 178.550 176.300 0.065 0.000 1.064 71 M CA 1.818 57.147 55.300 0.048 0.000 1.102 71 M CB -0.053 32.548 32.600 0.001 0.000 1.369 71 M HN 0.067 nan 8.290 nan 0.000 0.408 72 K N 0.136 120.561 120.400 0.042 0.000 2.057 72 K HA -0.147 4.168 4.320 -0.009 0.000 0.206 72 K C 1.582 178.220 176.600 0.063 0.000 1.050 72 K CA 1.598 57.913 56.287 0.047 0.000 0.935 72 K CB -0.233 32.283 32.500 0.027 0.000 0.715 72 K HN 0.462 nan 8.250 nan 0.000 0.439 73 D N 0.515 120.953 120.400 0.064 0.000 2.117 73 D HA -0.118 4.517 4.640 -0.009 0.000 0.198 73 D C 1.972 178.341 176.300 0.116 0.000 0.982 73 D CA 0.964 55.008 54.000 0.073 0.000 0.828 73 D CB -0.093 40.745 40.800 0.063 0.000 0.967 73 D HN -0.063 nan 8.370 nan 0.000 0.464 74 V N 1.630 121.630 119.914 0.143 0.000 2.407 74 V HA -0.204 3.910 4.120 -0.009 0.000 0.248 74 V C 2.513 178.775 176.094 0.280 0.000 1.055 74 V CA 1.648 64.085 62.300 0.228 0.000 1.049 74 V CB -0.728 31.195 31.823 0.166 0.000 0.662 74 V HN 0.163 nan 8.190 nan 0.000 0.455 75 A N -0.341 122.590 122.820 0.186 0.000 2.121 75 A HA -0.135 4.180 4.320 -0.009 0.000 0.218 75 A C 2.135 179.795 177.584 0.126 0.000 1.154 75 A CA 1.098 53.235 52.037 0.166 0.000 0.679 75 A CB -0.293 18.776 19.000 0.116 0.000 0.795 75 A HN 0.427 nan 8.150 nan 0.000 0.458 76 K N -0.356 120.109 120.400 0.107 0.000 2.283 76 K HA 0.018 4.332 4.320 -0.009 0.000 0.202 76 K C 1.556 178.180 176.600 0.040 0.000 1.048 76 K CA 1.162 57.486 56.287 0.062 0.000 0.948 76 K CB -0.361 32.169 32.500 0.051 0.000 0.742 76 K HN 0.439 nan 8.250 nan 0.000 0.458 77 V N -0.494 119.463 119.914 0.072 0.000 2.854 77 V HA 0.131 4.245 4.120 -0.009 0.000 0.236 77 V C 0.844 176.832 176.094 -0.177 0.000 1.157 77 V CA 0.452 62.711 62.300 -0.069 0.000 1.187 77 V CB -0.149 31.627 31.823 -0.077 0.000 0.949 77 V HN -0.083 nan 8.190 nan 0.000 0.488 78 F N 0.000 119.974 119.950 0.040 0.000 2.286 78 F HA 0.000 4.522 4.527 -0.008 0.000 0.279 78 F CA 0.000 58.026 58.000 0.042 0.000 1.383 78 F CB 0.000 39.036 39.000 0.060 0.000 1.145 78 F HN 0.000 nan 8.300 nan 0.000 0.574