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 2xdj_1_C DATA FIRST_RESID 3 DATA SEQUENCE SVEDRVTQLE RISNAHSQLL TQLQQQLSDN QSDIDSLRGQ IQENQYQLNQ DATA SEQUENCE VVERQKQILL QIDSLSS 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 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.597 174.600 -0.005 0.000 1.055 3 S CA 0.000 58.198 58.200 -0.004 0.000 1.107 3 S CB 0.000 63.198 63.200 -0.003 0.000 0.593 4 V N 2.448 122.360 119.914 -0.004 0.000 2.358 4 V HA -0.104 4.015 4.120 -0.003 0.000 0.246 4 V C 2.222 178.312 176.094 -0.006 0.000 1.047 4 V CA 2.613 64.910 62.300 -0.005 0.000 1.035 4 V CB -0.673 31.148 31.823 -0.004 0.000 0.658 4 V HN 0.468 nan 8.190 nan 0.000 0.452 5 E N 0.356 120.552 120.200 -0.005 0.000 2.038 5 E HA -0.237 4.111 4.350 -0.003 0.000 0.195 5 E C 1.975 178.571 176.600 -0.008 0.000 1.000 5 E CA 1.707 58.103 56.400 -0.006 0.000 0.803 5 E CB -0.420 29.277 29.700 -0.005 0.000 0.750 5 E HN 0.552 nan 8.360 nan 0.000 0.448 6 D N 0.032 120.427 120.400 -0.007 0.000 2.182 6 D HA -0.133 4.506 4.640 -0.003 0.000 0.201 6 D C 1.946 178.240 176.300 -0.011 0.000 0.986 6 D CA 0.983 54.978 54.000 -0.009 0.000 0.847 6 D CB -0.127 40.669 40.800 -0.007 0.000 0.942 6 D HN 0.122 nan 8.370 nan 0.000 0.467 7 R N 0.138 120.632 120.500 -0.010 0.000 2.062 7 R HA -0.012 4.327 4.340 -0.003 0.000 0.229 7 R C 2.481 178.773 176.300 -0.014 0.000 1.128 7 R CA 0.444 56.537 56.100 -0.011 0.000 0.960 7 R CB -0.432 29.863 30.300 -0.008 0.000 0.855 7 R HN 0.019 nan 8.270 nan 0.000 0.432 8 V N 0.833 120.740 119.914 -0.012 0.000 2.282 8 V HA -0.309 3.810 4.120 -0.003 0.000 0.249 8 V C 2.118 178.201 176.094 -0.018 0.000 1.057 8 V CA 2.353 64.644 62.300 -0.014 0.000 1.032 8 V CB -0.642 31.175 31.823 -0.010 0.000 0.645 8 V HN 0.442 nan 8.190 nan 0.000 0.447 9 T N -0.816 113.728 114.554 -0.016 0.000 2.720 9 T HA -0.305 4.043 4.350 -0.003 0.000 0.268 9 T C 1.934 176.619 174.700 -0.025 0.000 1.037 9 T CA 2.002 64.091 62.100 -0.018 0.000 1.144 9 T CB -0.258 68.601 68.868 -0.014 0.000 0.864 9 T HN 0.487 nan 8.240 nan 0.000 0.444 10 Q N 0.478 120.262 119.800 -0.025 0.000 2.084 10 Q HA -0.032 4.306 4.340 -0.003 0.000 0.202 10 Q C 1.955 177.925 176.000 -0.050 0.000 0.978 10 Q CA 1.310 57.093 55.803 -0.033 0.000 0.844 10 Q CB -0.579 28.143 28.738 -0.026 0.000 0.898 10 Q HN 0.334 nan 8.270 nan 0.000 0.426 11 L N 0.723 121.918 121.223 -0.045 0.000 2.083 11 L HA -0.125 4.213 4.340 -0.003 0.000 0.209 11 L C 2.100 178.927 176.870 -0.071 0.000 1.083 11 L CA 1.882 56.686 54.840 -0.060 0.000 0.752 11 L CB -0.759 41.277 42.059 -0.038 0.000 0.899 11 L HN 0.309 nan 8.230 nan 0.000 0.433 12 E N -0.951 119.220 120.200 -0.049 0.000 2.106 12 E HA -0.191 4.158 4.350 -0.003 0.000 0.192 12 E C 2.360 178.927 176.600 -0.055 0.000 0.984 12 E CA 0.837 57.211 56.400 -0.044 0.000 0.806 12 E CB -0.087 29.596 29.700 -0.028 0.000 0.750 12 E HN 0.373 nan 8.360 nan 0.000 0.458 13 R N 0.322 120.789 120.500 -0.056 0.000 2.073 13 R HA -0.088 4.250 4.340 -0.003 0.000 0.234 13 R C 2.272 178.515 176.300 -0.095 0.000 1.134 13 R CA 1.027 57.093 56.100 -0.058 0.000 0.952 13 R CB -0.079 30.194 30.300 -0.045 0.000 0.850 13 R HN 0.147 nan 8.270 nan 0.000 0.433 14 I N 0.020 120.502 120.570 -0.146 0.000 2.353 14 I HA -0.184 3.985 4.170 -0.003 0.000 0.248 14 I C 2.366 178.232 176.117 -0.420 0.000 1.119 14 I CA 1.121 62.253 61.300 -0.280 0.000 1.417 14 I CB -1.028 36.787 38.000 -0.308 0.000 1.078 14 I HN 0.169 nan 8.210 nan 0.000 0.421 15 S N 1.388 116.934 115.700 -0.257 0.000 2.359 15 S HA -0.253 4.215 4.470 -0.003 0.000 0.224 15 S C 1.898 176.461 174.600 -0.061 0.000 1.035 15 S CA 2.145 60.255 58.200 -0.151 0.000 1.018 15 S CB -0.308 62.852 63.200 -0.067 0.000 0.876 15 S HN 0.447 nan 8.310 nan 0.000 0.448 16 N N 1.283 119.952 118.700 -0.052 0.000 2.104 16 N HA -0.027 4.711 4.740 -0.003 0.000 0.190 16 N C 1.700 177.214 175.510 0.006 0.000 1.024 16 N CA 1.730 54.771 53.050 -0.016 0.000 0.853 16 N CB -0.644 37.832 38.487 -0.018 0.000 1.008 16 N HN 0.442 nan 8.380 nan 0.000 0.424 17 A N -0.496 122.318 122.820 -0.010 0.000 1.933 17 A HA -0.149 4.170 4.320 -0.003 0.000 0.218 17 A C 1.942 179.607 177.584 0.135 0.000 1.175 17 A CA 1.467 53.529 52.037 0.041 0.000 0.628 17 A CB -0.986 18.033 19.000 0.033 0.000 0.814 17 A HN 0.599 nan 8.150 nan 0.000 0.444 18 H N -0.885 118.185 119.070 -0.000 0.000 2.389 18 H HA -0.066 4.490 4.556 -0.000 0.000 0.299 18 H C 2.559 177.887 175.328 -0.000 0.000 1.081 18 H CA 0.886 56.934 56.048 -0.000 0.000 1.345 18 H CB 0.163 29.925 29.762 -0.000 0.000 1.393 18 H HN 0.508 nan 8.280 nan 0.000 0.520 19 S N 0.614 116.391 115.700 0.128 0.000 2.353 19 S HA -0.182 4.286 4.470 -0.003 0.000 0.222 19 S C 2.127 176.755 174.600 0.046 0.000 1.035 19 S CA 1.079 59.319 58.200 0.066 0.000 1.025 19 S CB -0.112 63.114 63.200 0.042 0.000 0.902 19 S HN 0.408 nan 8.310 nan 0.000 0.440 20 Q N 0.507 120.334 119.800 0.045 0.000 2.084 20 Q HA -0.040 4.299 4.340 -0.003 0.000 0.202 20 Q C 2.311 178.328 176.000 0.029 0.000 0.978 20 Q CA 0.966 56.787 55.803 0.031 0.000 0.844 20 Q CB -0.829 27.926 28.738 0.027 0.000 0.898 20 Q HN 0.445 nan 8.270 nan 0.000 0.426 21 L N 0.282 121.529 121.223 0.040 0.000 2.056 21 L HA -0.086 4.252 4.340 -0.003 0.000 0.207 21 L C 2.138 179.012 176.870 0.008 0.000 1.078 21 L CA 1.329 56.182 54.840 0.023 0.000 0.749 21 L CB -0.639 41.434 42.059 0.025 0.000 0.901 21 L HN 0.132 nan 8.230 nan 0.000 0.433 22 L N -1.013 120.216 121.223 0.010 0.000 2.083 22 L HA -0.224 4.114 4.340 -0.003 0.000 0.209 22 L C 2.570 179.441 176.870 0.002 0.000 1.083 22 L CA 1.892 56.731 54.840 -0.002 0.000 0.752 22 L CB -0.844 41.216 42.059 0.002 0.000 0.899 22 L HN 0.411 nan 8.230 nan 0.000 0.433 23 T N -1.228 113.331 114.554 0.008 0.000 2.821 23 T HA -0.199 4.150 4.350 -0.003 0.000 0.267 23 T C 1.831 176.534 174.700 0.004 0.000 1.046 23 T CA 1.422 63.525 62.100 0.006 0.000 1.139 23 T CB 0.014 68.888 68.868 0.009 0.000 0.871 23 T HN 0.392 nan 8.240 nan 0.000 0.454 24 Q N 0.203 120.006 119.800 0.005 0.000 2.084 24 Q HA 0.004 4.342 4.340 -0.003 0.000 0.202 24 Q C 2.475 178.474 176.000 -0.001 0.000 0.978 24 Q CA 1.499 57.304 55.803 0.003 0.000 0.844 24 Q CB -0.305 28.435 28.738 0.004 0.000 0.898 24 Q HN 0.481 nan 8.270 nan 0.000 0.426 25 L N 0.353 121.574 121.223 -0.003 0.000 2.093 25 L HA -0.225 4.113 4.340 -0.003 0.000 0.208 25 L C 2.622 179.488 176.870 -0.006 0.000 1.085 25 L CA 1.027 55.863 54.840 -0.007 0.000 0.755 25 L CB -0.360 41.692 42.059 -0.013 0.000 0.904 25 L HN 0.249 nan 8.230 nan 0.000 0.435 26 Q N -0.068 119.729 119.800 -0.005 0.000 2.096 26 Q HA -0.245 4.094 4.340 -0.003 0.000 0.204 26 Q C 2.265 178.264 176.000 -0.002 0.000 0.982 26 Q CA 1.733 57.534 55.803 -0.004 0.000 0.850 26 Q CB -0.100 28.637 28.738 -0.002 0.000 0.901 26 Q HN 0.349 nan 8.270 nan 0.000 0.422 27 Q N 0.003 119.802 119.800 -0.001 0.000 2.050 27 Q HA -0.167 4.171 4.340 -0.003 0.000 0.202 27 Q C 2.139 178.138 176.000 -0.002 0.000 0.980 27 Q CA 1.793 57.596 55.803 -0.001 0.000 0.840 27 Q CB -0.249 28.489 28.738 0.000 0.000 0.898 27 Q HN 0.630 nan 8.270 nan 0.000 0.424 28 Q N 0.106 119.905 119.800 -0.002 0.000 2.124 28 Q HA -0.092 4.247 4.340 -0.003 0.000 0.202 28 Q C 2.321 178.319 176.000 -0.004 0.000 0.977 28 Q CA 0.849 56.650 55.803 -0.003 0.000 0.850 28 Q CB -0.102 28.634 28.738 -0.004 0.000 0.901 28 Q HN 0.311 nan 8.270 nan 0.000 0.429 29 L N 0.522 121.742 121.223 -0.005 0.000 2.046 29 L HA -0.202 4.137 4.340 -0.003 0.000 0.208 29 L C 2.654 179.522 176.870 -0.004 0.000 1.077 29 L CA 1.455 56.292 54.840 -0.005 0.000 0.747 29 L CB -0.474 41.581 42.059 -0.006 0.000 0.896 29 L HN 0.291 nan 8.230 nan 0.000 0.432 30 S N -1.373 114.325 115.700 -0.003 0.000 2.383 30 S HA -0.164 4.304 4.470 -0.003 0.000 0.227 30 S C 1.572 176.170 174.600 -0.002 0.000 1.026 30 S CA 1.083 59.282 58.200 -0.002 0.000 0.981 30 S CB -0.389 62.810 63.200 -0.002 0.000 0.818 30 S HN 0.337 nan 8.310 nan 0.000 0.472 31 D N 2.110 122.508 120.400 -0.002 0.000 2.144 31 D HA 0.002 4.641 4.640 -0.003 0.000 0.200 31 D C 1.736 178.034 176.300 -0.003 0.000 0.978 31 D CA 0.778 54.777 54.000 -0.002 0.000 0.833 31 D CB -0.497 40.301 40.800 -0.002 0.000 0.961 31 D HN 0.329 nan 8.370 nan 0.000 0.470 32 N N 0.511 119.209 118.700 -0.004 0.000 2.270 32 N HA -0.124 4.614 4.740 -0.003 0.000 0.181 32 N C 1.666 177.173 175.510 -0.005 0.000 1.016 32 N CA 0.399 53.446 53.050 -0.004 0.000 0.870 32 N CB -0.228 38.256 38.487 -0.005 0.000 0.979 32 N HN 0.383 nan 8.380 nan 0.000 0.431 33 Q N 0.617 120.415 119.800 -0.004 0.000 2.050 33 Q HA -0.074 4.264 4.340 -0.003 0.000 0.202 33 Q C 1.618 177.616 176.000 -0.004 0.000 0.980 33 Q CA 1.526 57.327 55.803 -0.004 0.000 0.840 33 Q CB 0.054 28.790 28.738 -0.003 0.000 0.898 33 Q HN 0.206 nan 8.270 nan 0.000 0.424 34 S N 1.233 116.931 115.700 -0.003 0.000 2.368 34 S HA -0.154 4.314 4.470 -0.003 0.000 0.225 34 S C 1.370 175.968 174.600 -0.003 0.000 1.030 34 S CA 1.334 59.533 58.200 -0.002 0.000 0.999 34 S CB -0.399 62.800 63.200 -0.001 0.000 0.844 34 S HN 0.483 nan 8.310 nan 0.000 0.459 35 D N 1.565 121.962 120.400 -0.004 0.000 2.116 35 D HA -0.109 4.530 4.640 -0.003 0.000 0.193 35 D C 1.817 178.113 176.300 -0.006 0.000 0.998 35 D CA 1.039 55.036 54.000 -0.005 0.000 0.836 35 D CB -0.456 40.341 40.800 -0.005 0.000 0.951 35 D HN 0.373 nan 8.370 nan 0.000 0.449 36 I N 1.169 121.735 120.570 -0.007 0.000 2.286 36 I HA -0.231 3.938 4.170 -0.003 0.000 0.248 36 I C 1.835 177.947 176.117 -0.009 0.000 1.115 36 I CA 0.987 62.281 61.300 -0.009 0.000 1.392 36 I CB -0.160 37.836 38.000 -0.008 0.000 1.065 36 I HN -0.134 nan 8.210 nan 0.000 0.418 37 D N 0.152 120.548 120.400 -0.007 0.000 2.149 37 D HA -0.196 4.442 4.640 -0.003 0.000 0.198 37 D C 2.302 178.597 176.300 -0.007 0.000 0.990 37 D CA 1.616 55.613 54.000 -0.006 0.000 0.839 37 D CB -0.243 40.555 40.800 -0.003 0.000 0.948 37 D HN 0.221 nan 8.370 nan 0.000 0.460 38 S N -0.235 115.461 115.700 -0.007 0.000 2.368 38 S HA -0.061 4.408 4.470 -0.003 0.000 0.224 38 S C 2.108 176.700 174.600 -0.012 0.000 1.029 38 S CA 0.502 58.698 58.200 -0.007 0.000 0.988 38 S CB -0.203 62.994 63.200 -0.005 0.000 0.838 38 S HN 0.189 nan 8.310 nan 0.000 0.462 39 L N 0.956 122.170 121.223 -0.014 0.000 2.093 39 L HA -0.027 4.312 4.340 -0.003 0.000 0.208 39 L C 2.936 179.790 176.870 -0.027 0.000 1.085 39 L CA 1.587 56.416 54.840 -0.019 0.000 0.755 39 L CB -0.568 41.481 42.059 -0.017 0.000 0.904 39 L HN 0.373 nan 8.230 nan 0.000 0.435 40 R N 0.507 120.992 120.500 -0.026 0.000 2.090 40 R HA -0.098 4.240 4.340 -0.003 0.000 0.228 40 R C 2.250 178.523 176.300 -0.045 0.000 1.110 40 R CA 1.272 57.352 56.100 -0.035 0.000 0.973 40 R CB -0.344 29.941 30.300 -0.026 0.000 0.869 40 R HN 0.326 nan 8.270 nan 0.000 0.440 41 G N 0.432 109.213 108.800 -0.031 0.000 2.418 41 G HA2 -0.268 3.690 3.960 -0.003 0.000 0.217 41 G HA3 -0.268 3.690 3.960 -0.003 0.000 0.217 41 G C 1.225 176.098 174.900 -0.045 0.000 1.158 41 G CA 0.449 45.532 45.100 -0.029 0.000 0.771 41 G HN 0.404 nan 8.290 nan 0.000 0.545 42 Q N -0.350 119.426 119.800 -0.039 0.000 2.119 42 Q HA 0.088 4.426 4.340 -0.003 0.000 0.201 42 Q C 2.564 178.524 176.000 -0.066 0.000 0.972 42 Q CA 0.640 56.419 55.803 -0.041 0.000 0.847 42 Q CB -0.099 28.623 28.738 -0.026 0.000 0.903 42 Q HN 0.507 nan 8.270 nan 0.000 0.433 43 I N 0.364 120.888 120.570 -0.075 0.000 2.252 43 I HA -0.281 3.887 4.170 -0.003 0.000 0.245 43 I C 2.384 178.404 176.117 -0.163 0.000 1.102 43 I CA 1.005 62.249 61.300 -0.093 0.000 1.385 43 I CB -0.045 37.911 38.000 -0.074 0.000 1.064 43 I HN 0.193 nan 8.210 nan 0.000 0.414 44 Q N 0.936 120.612 119.800 -0.206 0.000 2.061 44 Q HA -0.243 4.096 4.340 -0.003 0.000 0.204 44 Q C 2.026 177.667 176.000 -0.599 0.000 0.984 44 Q CA 1.834 57.388 55.803 -0.416 0.000 0.846 44 Q CB -0.067 28.466 28.738 -0.341 0.000 0.902 44 Q HN 0.429 nan 8.270 nan 0.000 0.421 45 E N -0.430 119.598 120.200 -0.286 0.000 2.085 45 E HA -0.186 4.163 4.350 -0.003 0.000 0.194 45 E C 1.717 178.266 176.600 -0.085 0.000 0.994 45 E CA 1.073 57.406 56.400 -0.111 0.000 0.801 45 E CB -0.091 29.608 29.700 -0.003 0.000 0.743 45 E HN 0.361 nan 8.360 nan 0.000 0.453 46 N N 0.767 119.405 118.700 -0.102 0.000 2.188 46 N HA -0.181 4.558 4.740 -0.003 0.000 0.184 46 N C 1.790 177.260 175.510 -0.068 0.000 1.018 46 N CA 1.010 54.024 53.050 -0.060 0.000 0.858 46 N CB -0.253 38.201 38.487 -0.055 0.000 0.989 46 N HN 0.161 nan 8.380 nan 0.000 0.426 47 Q N -0.334 119.376 119.800 -0.151 0.000 2.079 47 Q HA -0.098 4.241 4.340 -0.003 0.000 0.200 47 Q C 1.357 177.349 176.000 -0.015 0.000 0.974 47 Q CA 1.270 57.001 55.803 -0.120 0.000 0.840 47 Q CB -0.179 28.424 28.738 -0.224 0.000 0.898 47 Q HN 0.321 nan 8.270 nan 0.000 0.430 48 Y N 0.388 120.688 120.300 -0.000 0.000 2.181 48 Y HA -0.178 4.371 4.550 -0.002 0.000 0.288 48 Y C 2.372 178.272 175.900 -0.000 0.000 1.146 48 Y CA 1.184 59.284 58.100 -0.000 0.000 1.164 48 Y CB -0.606 37.854 38.460 -0.000 0.000 0.982 48 Y HN 0.234 nan 8.280 nan 0.000 0.515 49 Q N -0.242 119.648 119.800 0.149 0.000 2.084 49 Q HA -0.170 4.169 4.340 -0.003 0.000 0.202 49 Q C 2.480 178.514 176.000 0.057 0.000 0.978 49 Q CA 1.231 57.084 55.803 0.084 0.000 0.844 49 Q CB -0.717 28.053 28.738 0.053 0.000 0.898 49 Q HN 0.496 nan 8.270 nan 0.000 0.426 50 L N 1.618 122.867 121.223 0.043 0.000 2.046 50 L HA -0.171 4.167 4.340 -0.003 0.000 0.208 50 L C 1.649 178.543 176.870 0.040 0.000 1.077 50 L CA 1.634 56.492 54.840 0.030 0.000 0.747 50 L CB -0.663 41.405 42.059 0.014 0.000 0.896 50 L HN 0.114 nan 8.230 nan 0.000 0.432 51 N N -0.181 118.559 118.700 0.065 0.000 2.069 51 N HA -0.276 4.462 4.740 -0.003 0.000 0.191 51 N C 1.805 177.344 175.510 0.048 0.000 1.031 51 N CA 1.784 54.874 53.050 0.066 0.000 0.852 51 N CB -0.466 38.085 38.487 0.107 0.000 1.018 51 N HN 0.602 nan 8.380 nan 0.000 0.423 52 Q N 0.757 120.588 119.800 0.052 0.000 2.084 52 Q HA -0.087 4.252 4.340 -0.003 0.000 0.202 52 Q C 1.834 177.848 176.000 0.024 0.000 0.978 52 Q CA 1.176 56.999 55.803 0.033 0.000 0.844 52 Q CB 0.130 28.888 28.738 0.034 0.000 0.898 52 Q HN 0.120 nan 8.270 nan 0.000 0.426 53 V N 0.030 119.959 119.914 0.026 0.000 2.295 53 V HA -0.242 3.877 4.120 -0.003 0.000 0.246 53 V C 2.348 178.451 176.094 0.015 0.000 1.049 53 V CA 1.503 63.813 62.300 0.018 0.000 1.024 53 V CB -0.425 31.407 31.823 0.017 0.000 0.648 53 V HN 0.252 nan 8.190 nan 0.000 0.447 54 V N -0.267 119.658 119.914 0.018 0.000 2.343 54 V HA -0.281 3.837 4.120 -0.003 0.000 0.247 54 V C 2.521 178.622 176.094 0.013 0.000 1.051 54 V CA 2.276 64.585 62.300 0.015 0.000 1.036 54 V CB -0.594 31.239 31.823 0.017 0.000 0.654 54 V HN 0.554 nan 8.190 nan 0.000 0.451 55 E N 0.180 120.389 120.200 0.014 0.000 2.085 55 E HA -0.253 4.096 4.350 -0.003 0.000 0.194 55 E C 2.285 178.890 176.600 0.008 0.000 0.994 55 E CA 1.394 57.801 56.400 0.010 0.000 0.801 55 E CB -0.232 29.474 29.700 0.010 0.000 0.743 55 E HN 0.371 nan 8.360 nan 0.000 0.453 56 R N 0.335 120.840 120.500 0.008 0.000 2.115 56 R HA -0.024 4.314 4.340 -0.003 0.000 0.230 56 R C 2.074 178.378 176.300 0.006 0.000 1.111 56 R CA 1.479 57.583 56.100 0.006 0.000 0.976 56 R CB -0.154 30.151 30.300 0.007 0.000 0.870 56 R HN 0.276 nan 8.270 nan 0.000 0.445 57 Q N 0.044 119.848 119.800 0.007 0.000 2.124 57 Q HA -0.162 4.177 4.340 -0.003 0.000 0.202 57 Q C 1.796 177.799 176.000 0.005 0.000 0.977 57 Q CA 1.701 57.508 55.803 0.006 0.000 0.850 57 Q CB -0.063 28.679 28.738 0.006 0.000 0.901 57 Q HN 0.349 nan 8.270 nan 0.000 0.429 58 K N 0.639 121.042 120.400 0.005 0.000 2.103 58 K HA -0.191 4.128 4.320 -0.003 0.000 0.207 58 K C 2.100 178.702 176.600 0.003 0.000 1.048 58 K CA 1.260 57.550 56.287 0.004 0.000 0.930 58 K CB -0.060 32.443 32.500 0.005 0.000 0.716 58 K HN 0.287 nan 8.250 nan 0.000 0.444 59 Q N 0.499 120.301 119.800 0.003 0.000 2.119 59 Q HA -0.082 4.257 4.340 -0.003 0.000 0.201 59 Q C 2.188 178.189 176.000 0.002 0.000 0.972 59 Q CA 1.041 56.845 55.803 0.002 0.000 0.847 59 Q CB -0.093 28.646 28.738 0.002 0.000 0.903 59 Q HN 0.332 nan 8.270 nan 0.000 0.433 60 I N 0.641 121.213 120.570 0.003 0.000 2.179 60 I HA -0.306 3.862 4.170 -0.003 0.000 0.242 60 I C 2.147 178.265 176.117 0.002 0.000 1.088 60 I CA 1.115 62.417 61.300 0.002 0.000 1.357 60 I CB -0.202 37.799 38.000 0.003 0.000 1.051 60 I HN 0.195 nan 8.210 nan 0.000 0.409 61 L N 0.016 121.240 121.223 0.002 0.000 2.046 61 L HA -0.235 4.104 4.340 -0.003 0.000 0.208 61 L C 2.492 179.363 176.870 0.002 0.000 1.077 61 L CA 1.400 56.241 54.840 0.002 0.000 0.747 61 L CB -0.513 41.548 42.059 0.002 0.000 0.896 61 L HN 0.271 nan 8.230 nan 0.000 0.432 62 L N -0.670 120.554 121.223 0.002 0.000 2.141 62 L HA -0.208 4.130 4.340 -0.003 0.000 0.209 62 L C 2.642 179.512 176.870 0.001 0.000 1.094 62 L CA 0.904 55.744 54.840 0.001 0.000 0.763 62 L CB -0.371 41.689 42.059 0.001 0.000 0.908 62 L HN 0.315 nan 8.230 nan 0.000 0.437 63 Q N 0.853 120.654 119.800 0.001 0.000 2.119 63 Q HA -0.167 4.171 4.340 -0.003 0.000 0.201 63 Q C 2.088 178.088 176.000 0.001 0.000 0.972 63 Q CA 1.646 57.450 55.803 0.001 0.000 0.847 63 Q CB -0.177 28.562 28.738 0.001 0.000 0.903 63 Q HN 0.469 nan 8.270 nan 0.000 0.433 64 I N 0.825 121.395 120.570 0.001 0.000 2.226 64 I HA -0.277 3.891 4.170 -0.003 0.000 0.245 64 I C 1.560 177.677 176.117 0.001 0.000 1.100 64 I CA 1.359 62.660 61.300 0.001 0.000 1.374 64 I CB -0.376 37.625 38.000 0.001 0.000 1.057 64 I HN 0.287 nan 8.210 nan 0.000 0.413 65 D N 0.569 120.970 120.400 0.001 0.000 2.104 65 D HA -0.145 4.494 4.640 -0.003 0.000 0.194 65 D C 2.381 178.681 176.300 0.001 0.000 0.994 65 D CA 1.438 55.439 54.000 0.001 0.000 0.830 65 D CB -0.188 40.613 40.800 0.001 0.000 0.959 65 D HN 0.210 nan 8.370 nan 0.000 0.452 66 S N 0.525 116.226 115.700 0.001 0.000 2.356 66 S HA -0.085 4.384 4.470 -0.003 0.000 0.223 66 S C 2.262 176.862 174.600 0.000 0.000 1.032 66 S CA 0.494 58.694 58.200 0.001 0.000 1.005 66 S CB -0.307 62.893 63.200 0.000 0.000 0.867 66 S HN 0.229 nan 8.310 nan 0.000 0.449 67 L N 1.359 122.583 121.223 0.001 0.000 2.042 67 L HA -0.137 4.201 4.340 -0.003 0.000 0.210 67 L C 2.436 179.307 176.870 0.001 0.000 1.076 67 L CA 1.043 55.883 54.840 0.001 0.000 0.749 67 L CB -0.626 41.434 42.059 0.001 0.000 0.893 67 L HN 0.256 nan 8.230 nan 0.000 0.432 68 S N -0.642 115.059 115.700 0.001 0.000 2.469 68 S HA -0.087 4.382 4.470 -0.003 0.000 0.238 68 S C 1.057 175.657 174.600 0.000 0.000 0.998 68 S CA 0.879 59.080 58.200 0.001 0.000 0.957 68 S CB -0.273 62.927 63.200 0.001 0.000 0.764 68 S HN 0.625 nan 8.310 nan 0.000 0.514 69 S N 0.000 115.700 115.700 0.000 0.000 2.498 69 S HA 0.000 4.468 4.470 -0.003 0.000 0.327 69 S CA 0.000 58.200 58.200 0.000 0.000 1.107 69 S CB 0.000 63.200 63.200 0.000 0.000 0.593 69 S HN 0.000 nan 8.310 nan 0.000 0.517