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 2r1j_1_L DATA FIRST_RESID 3 DATA SEQUENCE TQLMGERIRA RRKKLKIRQA ALGKMVGVSN VAISQWERSE TEPNGENLLA DATA SEQUENCE LSKALQCSPD YLLKGD 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 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.691 174.700 -0.014 0.000 1.109 3 T CA 0.000 62.093 62.100 -0.011 0.000 1.349 3 T CB 0.000 68.859 68.868 -0.015 0.000 0.612 4 Q N 1.203 120.992 119.800 -0.019 0.000 2.297 4 Q HA 0.461 4.801 4.340 0.000 0.000 0.267 4 Q C -0.820 175.156 176.000 -0.040 0.000 1.006 4 Q CA -0.221 55.568 55.803 -0.024 0.000 0.896 4 Q CB 0.288 29.011 28.738 -0.025 0.000 1.186 4 Q HN 0.482 nan 8.270 nan 0.000 0.392 5 L N 4.217 125.420 121.223 -0.033 0.000 2.439 5 L HA 0.127 4.467 4.340 0.000 0.000 0.261 5 L C 1.568 178.403 176.870 -0.059 0.000 1.153 5 L CA -0.240 54.577 54.840 -0.039 0.000 0.808 5 L CB 0.476 42.524 42.059 -0.017 0.000 1.126 5 L HN 0.872 nan 8.230 nan 0.000 0.460 6 M N 1.339 120.896 119.600 -0.072 0.000 2.108 6 M HA -0.132 4.348 4.480 0.000 0.000 0.261 6 M C 1.817 178.087 176.300 -0.050 0.000 1.066 6 M CA 2.426 57.667 55.300 -0.098 0.000 1.107 6 M CB -0.346 32.190 32.600 -0.107 0.000 1.356 6 M HN 0.854 nan 8.290 nan 0.000 0.406 7 G N -0.059 108.738 108.800 -0.005 0.000 2.475 7 G HA2 -0.246 3.714 3.960 0.000 0.000 0.220 7 G HA3 -0.246 3.714 3.960 0.000 0.000 0.220 7 G C 1.253 176.175 174.900 0.036 0.000 1.125 7 G CA 1.231 46.358 45.100 0.045 0.000 0.755 7 G HN 0.642 nan 8.290 nan 0.000 0.565 8 E N -0.152 120.054 120.200 0.010 0.000 2.107 8 E HA -0.021 4.329 4.350 0.000 0.000 0.191 8 E C 2.760 179.371 176.600 0.018 0.000 0.982 8 E CA 0.347 56.755 56.400 0.014 0.000 0.809 8 E CB -0.053 29.649 29.700 0.003 0.000 0.756 8 E HN 0.337 nan 8.360 nan 0.000 0.459 9 R N 0.295 120.785 120.500 -0.017 0.000 2.115 9 R HA -0.037 4.303 4.340 0.000 0.000 0.230 9 R C 2.300 178.635 176.300 0.059 0.000 1.111 9 R CA 0.778 56.873 56.100 -0.009 0.000 0.976 9 R CB -0.134 30.038 30.300 -0.214 0.000 0.870 9 R HN 0.209 nan 8.270 nan 0.000 0.445 10 I N 0.220 120.818 120.570 0.046 0.000 2.202 10 I HA -0.273 3.897 4.170 0.000 0.000 0.242 10 I C 2.768 178.941 176.117 0.094 0.000 1.091 10 I CA 1.194 62.547 61.300 0.089 0.000 1.368 10 I CB -0.253 37.819 38.000 0.120 0.000 1.058 10 I HN 0.132 nan 8.210 nan 0.000 0.410 11 R N 1.343 121.889 120.500 0.077 0.000 2.073 11 R HA -0.165 4.175 4.340 0.000 0.000 0.234 11 R C 2.386 178.722 176.300 0.060 0.000 1.134 11 R CA 1.650 57.788 56.100 0.064 0.000 0.952 11 R CB -0.303 30.027 30.300 0.050 0.000 0.850 11 R HN 0.325 nan 8.270 nan 0.000 0.433 12 A N 0.877 123.735 122.820 0.064 0.000 1.908 12 A HA -0.194 4.126 4.320 0.000 0.000 0.218 12 A C 2.193 179.820 177.584 0.071 0.000 1.181 12 A CA 1.639 53.715 52.037 0.064 0.000 0.627 12 A CB -0.501 18.544 19.000 0.074 0.000 0.818 12 A HN 0.277 nan 8.150 nan 0.000 0.445 13 R N -0.285 120.272 120.500 0.095 0.000 2.092 13 R HA -0.051 4.289 4.340 0.000 0.000 0.231 13 R C 2.313 178.653 176.300 0.066 0.000 1.119 13 R CA 1.765 57.920 56.100 0.091 0.000 0.970 13 R CB -0.507 29.872 30.300 0.132 0.000 0.864 13 R HN 0.619 nan 8.270 nan 0.000 0.440 14 R N 0.225 120.765 120.500 0.068 0.000 2.075 14 R HA -0.095 4.245 4.340 0.000 0.000 0.232 14 R C 1.501 177.825 176.300 0.039 0.000 1.126 14 R CA 1.415 57.548 56.100 0.055 0.000 0.963 14 R CB -0.024 30.310 30.300 0.057 0.000 0.858 14 R HN -0.007 nan 8.270 nan 0.000 0.435 15 K N 0.806 121.229 120.400 0.038 0.000 2.103 15 K HA -0.175 4.145 4.320 0.000 0.000 0.207 15 K C 1.980 178.595 176.600 0.025 0.000 1.048 15 K CA 1.300 57.604 56.287 0.028 0.000 0.930 15 K CB -0.224 32.293 32.500 0.028 0.000 0.716 15 K HN 0.040 nan 8.250 nan 0.000 0.444 16 K N 0.964 121.381 120.400 0.028 0.000 2.057 16 K HA -0.009 4.311 4.320 0.000 0.000 0.207 16 K C 1.825 178.435 176.600 0.017 0.000 1.049 16 K CA 0.755 57.055 56.287 0.021 0.000 0.931 16 K CB -0.167 32.346 32.500 0.021 0.000 0.714 16 K HN -0.001 nan 8.250 nan 0.000 0.440 17 L N 0.911 122.146 121.223 0.021 0.000 2.552 17 L HA 0.024 4.364 4.340 0.000 0.000 0.227 17 L C -0.188 176.691 176.870 0.016 0.000 1.146 17 L CA 0.860 55.711 54.840 0.018 0.000 0.858 17 L CB -0.826 41.248 42.059 0.024 0.000 0.969 17 L HN 0.320 nan 8.230 nan 0.000 0.451 18 K N 1.291 121.700 120.400 0.016 0.000 3.653 18 K HA -0.182 4.138 4.320 0.000 0.000 0.275 18 K C -0.260 176.348 176.600 0.012 0.000 0.962 18 K CA 0.459 56.754 56.287 0.013 0.000 0.773 18 K CB -1.730 30.776 32.500 0.010 0.000 1.463 18 K HN 0.485 nan 8.250 nan 0.000 0.450 19 I N -2.941 117.638 120.570 0.015 0.000 2.865 19 I HA 0.520 4.690 4.170 0.000 0.000 0.302 19 I C 0.314 176.437 176.117 0.010 0.000 1.140 19 I CA -1.711 59.596 61.300 0.012 0.000 1.021 19 I CB 1.901 39.910 38.000 0.016 0.000 1.233 19 I HN 0.153 nan 8.210 nan 0.000 0.427 20 R N 2.942 123.445 120.500 0.005 0.000 2.649 20 R HA 0.324 4.664 4.340 0.000 0.000 0.270 20 R C 0.219 176.516 176.300 -0.004 0.000 1.105 20 R CA -0.524 55.575 56.100 -0.001 0.000 1.193 20 R CB 0.602 30.899 30.300 -0.006 0.000 1.120 20 R HN 0.748 nan 8.270 nan 0.000 0.561 21 Q N 0.274 120.066 119.800 -0.013 0.000 2.084 21 Q HA -0.189 4.151 4.340 0.000 0.000 0.202 21 Q C 2.212 178.189 176.000 -0.038 0.000 0.978 21 Q CA 1.992 57.779 55.803 -0.027 0.000 0.844 21 Q CB -0.235 28.476 28.738 -0.045 0.000 0.898 21 Q HN 0.832 nan 8.270 nan 0.000 0.426 22 A N 1.065 123.864 122.820 -0.034 0.000 1.933 22 A HA -0.132 4.188 4.320 0.000 0.000 0.218 22 A C 2.264 179.835 177.584 -0.022 0.000 1.175 22 A CA 1.603 53.619 52.037 -0.035 0.000 0.628 22 A CB -0.647 18.335 19.000 -0.028 0.000 0.814 22 A HN 0.403 nan 8.150 nan 0.000 0.444 23 A N -0.669 122.145 122.820 -0.011 0.000 1.897 23 A HA 0.053 4.373 4.320 0.000 0.000 0.215 23 A C 2.094 179.683 177.584 0.007 0.000 1.181 23 A CA 1.577 53.614 52.037 -0.001 0.000 0.620 23 A CB -0.531 18.471 19.000 0.004 0.000 0.821 23 A HN 0.643 nan 8.150 nan 0.000 0.443 24 L N 0.229 121.458 121.223 0.010 0.000 2.056 24 L HA 0.020 4.360 4.340 0.000 0.000 0.207 24 L C 2.364 179.249 176.870 0.025 0.000 1.078 24 L CA 2.224 57.081 54.840 0.029 0.000 0.749 24 L CB -1.104 40.981 42.059 0.043 0.000 0.901 24 L HN 0.293 nan 8.230 nan 0.000 0.433 25 G N -0.685 108.106 108.800 -0.014 0.000 2.440 25 G HA2 -0.381 3.579 3.960 0.000 0.000 0.218 25 G HA3 -0.381 3.579 3.960 0.000 0.000 0.218 25 G C 1.684 176.581 174.900 -0.005 0.000 1.154 25 G CA 1.031 46.109 45.100 -0.036 0.000 0.767 25 G HN 0.381 nan 8.290 nan 0.000 0.552 26 K N 0.231 120.629 120.400 -0.003 0.000 2.097 26 K HA 0.063 4.383 4.320 0.000 0.000 0.206 26 K C 2.537 179.149 176.600 0.019 0.000 1.049 26 K CA 1.242 57.532 56.287 0.005 0.000 0.933 26 K CB -0.369 32.132 32.500 0.002 0.000 0.717 26 K HN 0.363 nan 8.250 nan 0.000 0.442 27 M N -0.639 118.977 119.600 0.027 0.000 2.175 27 M HA -0.131 4.349 4.480 0.000 0.000 0.264 27 M C 1.853 178.184 176.300 0.052 0.000 1.063 27 M CA 1.219 56.541 55.300 0.036 0.000 1.119 27 M CB 0.032 32.656 32.600 0.040 0.000 1.377 27 M HN -0.058 nan 8.290 nan 0.000 0.415 28 V N -0.773 119.184 119.914 0.072 0.000 2.649 28 V HA 0.108 4.228 4.120 0.000 0.000 0.248 28 V C 1.430 177.580 176.094 0.093 0.000 1.054 28 V CA 1.389 63.753 62.300 0.107 0.000 1.073 28 V CB -0.250 31.689 31.823 0.194 0.000 0.699 28 V HN 0.750 nan 8.190 nan 0.000 0.463 29 G N 0.737 109.575 108.800 0.063 0.000 2.145 29 G HA2 -0.111 3.849 3.960 0.000 0.000 0.176 29 G HA3 -0.111 3.849 3.960 0.000 0.000 0.176 29 G C -0.059 174.868 174.900 0.044 0.000 1.013 29 G CA 0.173 45.302 45.100 0.048 0.000 0.689 29 G HN 1.082 nan 8.290 nan 0.000 0.506 30 V N -2.672 117.253 119.914 0.019 0.000 3.158 30 V HA 0.978 5.098 4.120 0.000 0.000 0.311 30 V C 0.702 176.745 176.094 -0.086 0.000 1.181 30 V CA -0.094 62.187 62.300 -0.032 0.000 1.054 30 V CB 1.377 33.155 31.823 -0.075 0.000 1.085 30 V HN 1.488 nan 8.190 nan 0.000 0.446 31 S N 1.200 116.828 115.700 -0.121 0.000 2.614 31 S HA 0.177 4.647 4.470 0.000 0.000 0.265 31 S C 1.071 175.568 174.600 -0.171 0.000 1.303 31 S CA 0.113 58.242 58.200 -0.120 0.000 1.000 31 S CB 0.548 63.684 63.200 -0.106 0.000 0.935 31 S HN 1.162 nan 8.310 nan 0.000 0.551 32 N N 0.972 119.595 118.700 -0.128 0.000 2.244 32 N HA -0.131 4.609 4.740 0.000 0.000 0.183 32 N C 1.488 176.894 175.510 -0.173 0.000 1.016 32 N CA 1.312 54.282 53.050 -0.133 0.000 0.866 32 N CB -1.114 37.322 38.487 -0.084 0.000 0.980 32 N HN 0.429 nan 8.380 nan 0.000 0.430 33 V N 1.663 121.481 119.914 -0.159 0.000 2.343 33 V HA -0.160 3.960 4.120 0.000 0.000 0.247 33 V C 2.929 178.860 176.094 -0.270 0.000 1.051 33 V CA 1.759 63.961 62.300 -0.164 0.000 1.036 33 V CB -1.124 30.629 31.823 -0.116 0.000 0.654 33 V HN 0.501 nan 8.190 nan 0.000 0.451 34 A N 0.249 122.842 122.820 -0.378 0.000 1.902 34 A HA -0.166 4.154 4.320 0.000 0.000 0.217 34 A C 2.146 179.073 177.584 -1.095 0.000 1.181 34 A CA 1.761 53.385 52.037 -0.688 0.000 0.623 34 A CB -0.473 18.103 19.000 -0.708 0.000 0.818 34 A HN 0.405 nan 8.150 nan 0.000 0.443 35 I N -0.067 120.035 120.570 -0.780 0.000 2.226 35 I HA -0.178 3.992 4.170 0.000 0.000 0.245 35 I C 2.754 178.708 176.117 -0.271 0.000 1.100 35 I CA 1.922 62.898 61.300 -0.540 0.000 1.374 35 I CB -1.499 36.356 38.000 -0.243 0.000 1.057 35 I HN 0.434 nan 8.210 nan 0.000 0.413 36 S N 0.354 115.923 115.700 -0.218 0.000 2.383 36 S HA -0.243 4.227 4.470 0.000 0.000 0.229 36 S C 1.969 176.520 174.600 -0.081 0.000 1.030 36 S CA 1.546 59.681 58.200 -0.109 0.000 1.002 36 S CB -0.081 63.063 63.200 -0.094 0.000 0.829 36 S HN 0.522 nan 8.310 nan 0.000 0.467 37 Q N -0.712 118.998 119.800 -0.151 0.000 2.079 37 Q HA -0.079 4.261 4.340 0.000 0.000 0.200 37 Q C 1.992 178.055 176.000 0.106 0.000 0.974 37 Q CA 1.552 57.324 55.803 -0.051 0.000 0.840 37 Q CB -0.230 28.458 28.738 -0.085 0.000 0.898 37 Q HN 0.659 nan 8.270 nan 0.000 0.430 38 W N 1.441 122.739 121.300 -0.004 0.000 2.381 38 W HA -0.090 4.570 4.660 -0.000 0.000 0.301 38 W C 1.759 178.274 176.519 -0.008 0.000 1.205 38 W CA 0.745 58.086 57.345 -0.006 0.000 1.285 38 W CB -0.693 28.764 29.460 -0.005 0.000 1.133 38 W HN 0.280 nan 8.180 nan 0.000 0.521 39 E N -0.050 120.276 120.200 0.209 0.000 2.150 39 E HA -0.149 4.201 4.350 0.000 0.000 0.193 39 E C 1.872 178.519 176.600 0.079 0.000 0.985 39 E CA 0.954 57.426 56.400 0.121 0.000 0.814 39 E CB -0.319 29.426 29.700 0.076 0.000 0.752 39 E HN 0.272 nan 8.360 nan 0.000 0.466 40 R N 0.137 120.677 120.500 0.067 0.000 2.334 40 R HA 0.133 4.473 4.340 0.000 0.000 0.220 40 R C 0.321 176.652 176.300 0.051 0.000 0.917 40 R CA 0.087 56.213 56.100 0.045 0.000 1.073 40 R CB 0.414 30.730 30.300 0.027 0.000 1.056 40 R HN -0.074 nan 8.270 nan 0.000 0.506 41 S N 0.402 116.148 115.700 0.077 0.000 3.561 41 S HA -0.211 4.259 4.470 0.000 0.000 0.318 41 S C 0.980 175.619 174.600 0.066 0.000 1.181 41 S CA 1.227 59.468 58.200 0.068 0.000 0.916 41 S CB -1.107 62.114 63.200 0.036 0.000 0.966 41 S HN 0.653 nan 8.310 nan 0.000 0.550 42 E N 1.002 121.249 120.200 0.078 0.000 2.152 42 E HA -0.053 4.297 4.350 0.000 0.000 0.192 42 E C 0.911 177.562 176.600 0.085 0.000 0.983 42 E CA 1.405 57.843 56.400 0.062 0.000 0.818 42 E CB 0.295 30.022 29.700 0.045 0.000 0.758 42 E HN 0.820 nan 8.360 nan 0.000 0.467 43 T N -2.960 111.681 114.554 0.146 0.000 2.762 43 T HA 0.446 4.796 4.350 0.000 0.000 0.301 43 T C -0.890 173.929 174.700 0.199 0.000 1.299 43 T CA -1.099 61.103 62.100 0.170 0.000 1.005 43 T CB 1.911 70.916 68.868 0.229 0.000 1.377 43 T HN -0.045 nan 8.240 nan 0.000 0.504 44 E N 1.251 121.500 120.200 0.081 0.000 2.256 44 E HA 0.534 4.884 4.350 0.000 0.000 0.267 44 E C -2.631 173.777 176.600 -0.319 0.000 0.892 44 E CA -2.503 53.816 56.400 -0.135 0.000 0.775 44 E CB 2.096 31.723 29.700 -0.122 0.000 1.207 44 E HN 0.519 nan 8.360 nan 0.000 0.420 45 P HA -0.018 nan 4.420 nan 0.000 0.271 45 P C -0.785 176.311 177.300 -0.339 0.000 1.218 45 P CA -0.265 62.308 63.100 -0.879 0.000 0.780 45 P CB 0.522 31.330 31.700 -1.488 0.000 0.901 46 N N 0.788 119.400 118.700 -0.148 0.000 2.322 46 N HA 0.057 4.797 4.740 0.000 0.000 0.270 46 N C 1.644 177.097 175.510 -0.096 0.000 1.286 46 N CA 0.192 53.198 53.050 -0.074 0.000 0.948 46 N CB -1.072 37.417 38.487 0.003 0.000 1.164 46 N HN 0.394 nan 8.380 nan 0.000 0.551 47 G N -0.672 108.094 108.800 -0.057 0.000 2.480 47 G HA2 -0.350 3.610 3.960 0.000 0.000 0.216 47 G HA3 -0.350 3.610 3.960 0.000 0.000 0.216 47 G C 1.151 176.023 174.900 -0.046 0.000 1.200 47 G CA 1.121 46.189 45.100 -0.054 0.000 0.782 47 G HN 0.838 nan 8.290 nan 0.000 0.554 48 E N 0.460 120.648 120.200 -0.021 0.000 2.077 48 E HA -0.158 4.192 4.350 0.000 0.000 0.193 48 E C 2.296 178.893 176.600 -0.005 0.000 0.989 48 E CA 1.197 57.594 56.400 -0.005 0.000 0.800 48 E CB -0.090 29.619 29.700 0.015 0.000 0.746 48 E HN 0.311 nan 8.360 nan 0.000 0.452 49 N N 0.609 119.305 118.700 -0.008 0.000 2.216 49 N HA -0.135 4.605 4.740 0.000 0.000 0.183 49 N C 1.827 177.258 175.510 -0.133 0.000 1.017 49 N CA 0.696 53.748 53.050 0.003 0.000 0.861 49 N CB -0.339 38.207 38.487 0.098 0.000 0.986 49 N HN 0.211 nan 8.380 nan 0.000 0.428 50 L N 0.942 122.040 121.223 -0.208 0.000 2.046 50 L HA -0.029 4.311 4.340 0.000 0.000 0.208 50 L C 1.886 178.689 176.870 -0.111 0.000 1.077 50 L CA 1.317 56.018 54.840 -0.232 0.000 0.747 50 L CB -0.567 41.363 42.059 -0.214 0.000 0.896 50 L HN 0.074 nan 8.230 nan 0.000 0.432 51 L N -0.309 120.874 121.223 -0.066 0.000 2.046 51 L HA -0.142 4.198 4.340 0.000 0.000 0.208 51 L C 2.701 179.566 176.870 -0.007 0.000 1.077 51 L CA 1.907 56.730 54.840 -0.029 0.000 0.747 51 L CB -1.760 40.288 42.059 -0.019 0.000 0.896 51 L HN 0.450 nan 8.230 nan 0.000 0.432 52 A N -0.441 122.383 122.820 0.006 0.000 1.972 52 A HA -0.213 4.107 4.320 0.000 0.000 0.219 52 A C 2.238 179.852 177.584 0.050 0.000 1.169 52 A CA 1.435 53.493 52.037 0.034 0.000 0.635 52 A CB -0.580 18.454 19.000 0.057 0.000 0.810 52 A HN 0.360 nan 8.150 nan 0.000 0.446 53 L N 0.804 122.052 121.223 0.042 0.000 2.056 53 L HA -0.131 4.209 4.340 0.000 0.000 0.207 53 L C 2.752 179.650 176.870 0.048 0.000 1.078 53 L CA 2.766 57.648 54.840 0.070 0.000 0.749 53 L CB -0.691 41.377 42.059 0.015 0.000 0.901 53 L HN 0.491 nan 8.230 nan 0.000 0.433 54 S N -1.005 114.706 115.700 0.018 0.000 2.382 54 S HA -0.242 4.228 4.470 0.000 0.000 0.228 54 S C 2.008 176.629 174.600 0.035 0.000 1.027 54 S CA 1.365 59.583 58.200 0.031 0.000 0.991 54 S CB -0.602 62.608 63.200 0.017 0.000 0.823 54 S HN 0.545 nan 8.310 nan 0.000 0.469 55 K N 1.673 122.090 120.400 0.029 0.000 2.025 55 K HA 0.150 4.470 4.320 0.000 0.000 0.207 55 K C 2.622 179.242 176.600 0.033 0.000 1.049 55 K CA 1.103 57.406 56.287 0.026 0.000 0.933 55 K CB -0.583 31.931 32.500 0.023 0.000 0.714 55 K HN 0.474 nan 8.250 nan 0.000 0.438 56 A N 1.262 124.108 122.820 0.044 0.000 1.940 56 A HA -0.116 4.204 4.320 0.000 0.000 0.219 56 A C 1.900 179.513 177.584 0.048 0.000 1.176 56 A CA 1.309 53.376 52.037 0.049 0.000 0.631 56 A CB -0.495 18.545 19.000 0.066 0.000 0.814 56 A HN 0.191 nan 8.150 nan 0.000 0.446 57 L N -1.274 119.983 121.223 0.056 0.000 2.592 57 L HA 0.055 4.395 4.340 0.000 0.000 0.227 57 L C 0.170 177.064 176.870 0.039 0.000 1.127 57 L CA 0.131 55.006 54.840 0.058 0.000 0.884 57 L CB -0.328 41.782 42.059 0.084 0.000 1.065 57 L HN 0.500 nan 8.230 nan 0.000 0.457 58 Q N -0.247 119.569 119.800 0.028 0.000 2.463 58 Q HA -0.212 4.128 4.340 0.000 0.000 0.299 58 Q C -0.215 175.783 176.000 -0.003 0.000 1.353 58 Q CA 0.604 56.413 55.803 0.009 0.000 0.828 58 Q CB -2.272 26.466 28.738 -0.000 0.000 1.157 58 Q HN 0.725 nan 8.270 nan 0.000 0.436 59 C N -3.215 116.096 119.300 0.018 0.000 3.340 59 C HA 0.872 5.332 4.460 0.000 0.000 0.333 59 C C 0.621 175.641 174.990 0.050 0.000 1.464 59 C CA -0.344 58.683 59.018 0.015 0.000 1.337 59 C CB 1.622 29.388 27.740 0.043 0.000 1.740 59 C HN 0.505 nan 8.230 nan 0.000 0.450 60 S N 0.138 115.883 115.700 0.075 0.000 2.646 60 S HA 0.621 5.091 4.470 0.000 0.000 0.276 60 S C -2.040 172.611 174.600 0.085 0.000 1.222 60 S CA -0.655 57.586 58.200 0.069 0.000 1.014 60 S CB 1.035 64.272 63.200 0.062 0.000 0.991 60 S HN 0.680 nan 8.310 nan 0.000 0.533 61 P HA -0.059 nan 4.420 nan 0.000 0.217 61 P C 0.779 178.077 177.300 -0.003 0.000 1.150 61 P CA 1.070 64.170 63.100 -0.001 0.000 0.832 61 P CB -0.022 31.664 31.700 -0.022 0.000 0.787 62 D N -1.432 118.979 120.400 0.020 0.000 2.117 62 D HA -0.216 4.424 4.640 0.000 0.000 0.197 62 D C 1.888 178.203 176.300 0.025 0.000 0.987 62 D CA 1.224 55.233 54.000 0.014 0.000 0.829 62 D CB -0.627 40.191 40.800 0.030 0.000 0.961 62 D HN 0.229 nan 8.370 nan 0.000 0.460 63 Y N 2.072 122.359 120.300 -0.021 0.000 2.145 63 Y HA -0.163 4.387 4.550 0.000 0.000 0.286 63 Y C 2.267 178.155 175.900 -0.020 0.000 1.145 63 Y CA 1.133 59.222 58.100 -0.017 0.000 1.148 63 Y CB -0.524 37.928 38.460 -0.012 0.000 0.981 63 Y HN -0.125 nan 8.280 nan 0.000 0.507 64 L N -0.561 120.539 121.223 -0.205 0.000 2.017 64 L HA -0.252 4.088 4.340 0.000 0.000 0.208 64 L C 2.546 179.266 176.870 -0.249 0.000 1.073 64 L CA 1.435 56.109 54.840 -0.276 0.000 0.745 64 L CB -0.736 41.260 42.059 -0.105 0.000 0.894 64 L HN 0.292 nan 8.230 nan 0.000 0.432 65 L N -0.488 120.636 121.223 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