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 1jq0_1_A DATA FIRST_RESID 4 DATA SEQUENCE LAGIVQQQQQ LLDLVTRQQE LLRLTVWGIK NLQTXXXXXX XGGWQEWKRK DATA SEQUENCE VDFLEENITA LLEEAQIQQE KNMYELQK 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 4 L HA 0.000 nan 4.340 nan 0.000 0.000 4 L C 0.000 176.865 176.870 -0.009 0.000 0.000 4 L CA 0.000 54.834 54.840 -0.009 0.000 0.000 4 L CB 0.000 42.052 42.059 -0.012 0.000 0.000 5 A N 0.970 123.784 122.820 -0.010 0.000 1.908 5 A HA -0.057 4.263 4.320 0.001 0.000 0.218 5 A C 2.142 179.723 177.584 -0.006 0.000 1.181 5 A CA 2.353 54.384 52.037 -0.009 0.000 0.627 5 A CB -0.862 18.132 19.000 -0.010 0.000 0.818 5 A HN 0.433 nan 8.150 nan 0.000 0.445 6 G N -0.259 108.538 108.800 -0.005 0.000 2.408 6 G HA2 -0.137 3.823 3.960 0.001 0.000 0.217 6 G HA3 -0.137 3.823 3.960 0.001 0.000 0.217 6 G C 1.520 176.418 174.900 -0.002 0.000 1.150 6 G CA 1.040 46.138 45.100 -0.003 0.000 0.776 6 G HN 0.482 nan 8.290 nan 0.000 0.542 7 I N 0.297 120.865 120.570 -0.003 0.000 2.202 7 I HA -0.132 4.039 4.170 0.001 0.000 0.242 7 I C 2.740 178.857 176.117 -0.001 0.000 1.091 7 I CA 0.459 61.758 61.300 -0.002 0.000 1.368 7 I CB -0.171 37.828 38.000 -0.002 0.000 1.058 7 I HN 0.012 nan 8.210 nan 0.000 0.410 8 V N 0.532 120.446 119.914 -0.001 0.000 2.407 8 V HA -0.295 3.826 4.120 0.001 0.000 0.248 8 V C 2.434 178.529 176.094 0.002 0.000 1.055 8 V CA 1.944 64.244 62.300 0.001 0.000 1.049 8 V CB -0.625 31.198 31.823 0.000 0.000 0.662 8 V HN 0.451 nan 8.190 nan 0.000 0.455 9 Q N 0.421 120.222 119.800 0.000 0.000 2.119 9 Q HA -0.244 4.097 4.340 0.001 0.000 0.201 9 Q C 2.131 178.132 176.000 0.001 0.000 0.972 9 Q CA 2.076 57.879 55.803 0.001 0.000 0.847 9 Q CB -0.432 28.306 28.738 -0.001 0.000 0.903 9 Q HN 0.650 nan 8.270 nan 0.000 0.433 10 Q N -0.105 119.695 119.800 0.000 0.000 2.167 10 Q HA -0.129 4.211 4.340 0.001 0.000 0.202 10 Q C 1.891 177.891 176.000 0.001 0.000 0.970 10 Q CA 1.818 57.621 55.803 0.000 0.000 0.855 10 Q CB -0.042 28.696 28.738 0.000 0.000 0.911 10 Q HN 0.586 nan 8.270 nan 0.000 0.438 11 Q N -0.655 119.145 119.800 0.001 0.000 2.119 11 Q HA -0.214 4.126 4.340 0.001 0.000 0.201 11 Q C 1.981 177.982 176.000 0.002 0.000 0.972 11 Q CA 1.412 57.216 55.803 0.002 0.000 0.847 11 Q CB -0.065 28.675 28.738 0.003 0.000 0.903 11 Q HN 0.376 nan 8.270 nan 0.000 0.433 12 Q N 1.208 121.010 119.800 0.002 0.000 2.084 12 Q HA -0.185 4.155 4.340 0.001 0.000 0.202 12 Q C 1.765 177.766 176.000 0.000 0.000 0.978 12 Q CA 1.689 57.493 55.803 0.002 0.000 0.844 12 Q CB 0.036 28.775 28.738 0.003 0.000 0.898 12 Q HN 0.362 nan 8.270 nan 0.000 0.426 13 Q N -0.524 119.276 119.800 0.000 0.000 2.119 13 Q HA -0.084 4.256 4.340 0.001 0.000 0.201 13 Q C 2.096 178.096 176.000 -0.000 0.000 0.972 13 Q CA 1.412 57.215 55.803 -0.000 0.000 0.847 13 Q CB -0.054 28.684 28.738 0.000 0.000 0.903 13 Q HN 0.396 nan 8.270 nan 0.000 0.433 14 L N -0.028 121.195 121.223 -0.000 0.000 2.093 14 L HA -0.168 4.173 4.340 0.001 0.000 0.208 14 L C 2.267 179.136 176.870 -0.002 0.000 1.085 14 L CA 0.348 55.188 54.840 -0.001 0.000 0.755 14 L CB -0.338 41.721 42.059 -0.000 0.000 0.904 14 L HN 0.258 nan 8.230 nan 0.000 0.435 15 L N -0.150 121.072 121.223 -0.002 0.000 2.046 15 L HA -0.209 4.131 4.340 0.001 0.000 0.208 15 L C 2.047 178.914 176.870 -0.004 0.000 1.077 15 L CA 1.868 56.706 54.840 -0.004 0.000 0.747 15 L CB -0.704 41.353 42.059 -0.003 0.000 0.896 15 L HN 0.192 nan 8.230 nan 0.000 0.432 16 D N -0.612 119.786 120.400 -0.003 0.000 2.144 16 D HA -0.166 4.475 4.640 0.001 0.000 0.199 16 D C 2.338 178.636 176.300 -0.004 0.000 0.984 16 D CA 1.370 55.367 54.000 -0.004 0.000 0.834 16 D CB -0.041 40.757 40.800 -0.003 0.000 0.955 16 D HN 0.361 nan 8.370 nan 0.000 0.465 17 L N 0.258 121.479 121.223 -0.002 0.000 2.017 17 L HA -0.149 4.191 4.340 0.001 0.000 0.208 17 L C 2.549 179.417 176.870 -0.002 0.000 1.073 17 L CA 0.638 55.477 54.840 -0.001 0.000 0.745 17 L CB -0.219 41.840 42.059 -0.000 0.000 0.894 17 L HN -0.076 nan 8.230 nan 0.000 0.432 18 V N -0.865 119.047 119.914 -0.004 0.000 2.515 18 V HA -0.258 3.862 4.120 0.001 0.000 0.250 18 V C 2.481 178.570 176.094 -0.008 0.000 1.058 18 V CA 2.157 64.454 62.300 -0.006 0.000 1.064 18 V CB -0.660 31.158 31.823 -0.008 0.000 0.675 18 V HN 0.494 nan 8.190 nan 0.000 0.461 19 T N -0.549 114.000 114.554 -0.009 0.000 2.737 19 T HA -0.201 4.150 4.350 0.001 0.000 0.265 19 T C 2.159 176.853 174.700 -0.009 0.000 1.038 19 T CA 1.479 63.573 62.100 -0.010 0.000 1.144 19 T CB -0.218 68.643 68.868 -0.010 0.000 0.866 19 T HN 0.205 nan 8.240 nan 0.000 0.434 20 R N 1.195 121.691 120.500 -0.006 0.000 2.092 20 R HA 0.046 4.386 4.340 0.001 0.000 0.231 20 R C 2.546 178.845 176.300 -0.002 0.000 1.119 20 R CA 1.336 57.433 56.100 -0.005 0.000 0.970 20 R CB -0.406 29.892 30.300 -0.004 0.000 0.864 20 R HN 0.495 nan 8.270 nan 0.000 0.440 21 Q N -0.830 118.970 119.800 0.000 0.000 2.167 21 Q HA -0.199 4.142 4.340 0.001 0.000 0.202 21 Q C 1.860 177.863 176.000 0.005 0.000 0.970 21 Q CA 1.389 57.195 55.803 0.005 0.000 0.855 21 Q CB -0.001 28.740 28.738 0.005 0.000 0.911 21 Q HN 0.194 nan 8.270 nan 0.000 0.438 22 Q N 1.184 120.983 119.800 -0.002 0.000 2.119 22 Q HA -0.159 4.181 4.340 0.001 0.000 0.201 22 Q C 1.357 177.357 176.000 0.001 0.000 0.972 22 Q CA 1.517 57.317 55.803 -0.004 0.000 0.847 22 Q CB 0.142 28.871 28.738 -0.015 0.000 0.903 22 Q HN 0.368 nan 8.270 nan 0.000 0.433 23 E N -0.506 119.693 120.200 -0.002 0.000 2.077 23 E HA -0.183 4.168 4.350 0.001 0.000 0.193 23 E C 1.759 178.362 176.600 0.005 0.000 0.989 23 E CA 1.083 57.481 56.400 -0.004 0.000 0.800 23 E CB -0.167 29.525 29.700 -0.012 0.000 0.746 23 E HN 0.259 nan 8.360 nan 0.000 0.452 24 L N 0.968 122.198 121.223 0.010 0.000 2.093 24 L HA -0.113 4.227 4.340 0.001 0.000 0.208 24 L C 2.012 178.909 176.870 0.044 0.000 1.085 24 L CA 1.389 56.242 54.840 0.022 0.000 0.755 24 L CB -0.343 41.729 42.059 0.021 0.000 0.904 24 L HN 0.121 nan 8.230 nan 0.000 0.435 25 L N -0.887 120.360 121.223 0.040 0.000 2.046 25 L HA -0.227 4.113 4.340 0.001 0.000 0.208 25 L C 2.745 179.660 176.870 0.076 0.000 1.077 25 L CA 1.294 56.167 54.840 0.056 0.000 0.747 25 L CB -0.369 41.710 42.059 0.034 0.000 0.896 25 L HN 0.242 nan 8.230 nan 0.000 0.432 26 R N -0.276 120.259 120.500 0.058 0.000 2.105 26 R HA -0.165 4.175 4.340 0.001 0.000 0.239 26 R C 2.232 178.612 176.300 0.134 0.000 1.135 26 R CA 1.214 57.361 56.100 0.078 0.000 0.967 26 R CB -0.356 29.970 30.300 0.042 0.000 0.861 26 R HN 0.325 nan 8.270 nan 0.000 0.442 27 L N 0.038 121.321 121.223 0.100 0.000 2.109 27 L HA -0.131 4.209 4.340 0.001 0.000 0.207 27 L C 2.665 179.674 176.870 0.231 0.000 1.086 27 L CA 1.586 56.501 54.840 0.125 0.000 0.760 27 L CB -0.748 41.332 42.059 0.034 0.000 0.910 27 L HN 0.391 nan 8.230 nan 0.000 0.437 28 T N -3.501 111.162 114.554 0.182 0.000 2.821 28 T HA -0.102 4.248 4.350 0.001 0.000 0.267 28 T C 1.811 176.667 174.700 0.260 0.000 1.046 28 T CA 1.011 63.231 62.100 0.202 0.000 1.139 28 T CB -0.623 68.338 68.868 0.156 0.000 0.871 28 T HN 0.066 nan 8.240 nan 0.000 0.454 29 V N -0.016 120.057 119.914 0.266 0.000 2.358 29 V HA -0.067 4.054 4.120 0.001 0.000 0.246 29 V C 2.202 178.499 176.094 0.339 0.000 1.047 29 V CA 1.675 64.171 62.300 0.328 0.000 1.035 29 V CB -0.911 31.043 31.823 0.219 0.000 0.658 29 V HN 0.721 nan 8.190 nan 0.000 0.452 30 W N 1.330 122.704 121.300 0.123 0.000 2.358 30 W HA -0.109 4.551 4.660 0.000 0.000 0.303 30 W C 2.297 178.861 176.519 0.075 0.000 1.208 30 W CA 1.893 59.293 57.345 0.090 0.000 1.274 30 W CB -0.603 28.891 29.460 0.056 0.000 1.138 30 W HN 0.240 nan 8.180 nan 0.000 0.515 31 G N 0.663 109.703 108.800 0.401 0.000 2.418 31 G HA2 -0.282 3.678 3.960 0.001 0.000 0.217 31 G HA3 -0.282 3.678 3.960 0.001 0.000 0.217 31 G C 1.480 176.357 174.900 -0.038 0.000 1.158 31 G CA 1.416 46.629 45.100 0.188 0.000 0.771 31 G HN 0.363 nan 8.290 nan 0.000 0.545 32 I N 0.181 120.781 120.570 0.049 0.000 2.252 32 I HA -0.116 4.054 4.170 0.001 0.000 0.245 32 I C 2.797 178.796 176.117 -0.198 0.000 1.102 32 I CA 1.079 62.361 61.300 -0.029 0.000 1.385 32 I CB -0.116 37.957 38.000 0.122 0.000 1.064 32 I HN 0.104 nan 8.210 nan 0.000 0.414 33 K N 0.446 120.775 120.400 -0.117 0.000 2.097 33 K HA -0.197 4.123 4.320 0.001 0.000 0.206 33 K C 2.001 178.378 176.600 -0.373 0.000 1.049 33 K CA 1.306 57.471 56.287 -0.204 0.000 0.933 33 K CB -0.287 32.166 32.500 -0.078 0.000 0.717 33 K HN 0.302 nan 8.250 nan 0.000 0.442 34 N N 1.273 119.665 118.700 -0.513 0.000 2.188 34 N HA -0.121 4.619 4.740 0.001 0.000 0.184 34 N C 1.663 176.954 175.510 -0.366 0.000 1.018 34 N CA 1.006 53.722 53.050 -0.557 0.000 0.858 34 N CB 0.094 38.041 38.487 -0.899 0.000 0.989 34 N HN 0.147 nan 8.380 nan 0.000 0.426 35 L N 0.600 121.633 121.223 -0.316 0.000 2.179 35 L HA -0.033 4.308 4.340 0.001 0.000 0.208 35 L C 2.676 179.351 176.870 -0.325 0.000 1.096 35 L CA 0.593 55.281 54.840 -0.253 0.000 0.779 35 L CB -0.478 41.470 42.059 -0.185 0.000 0.922 35 L HN 0.199 nan 8.230 nan 0.000 0.443 36 Q N 0.629 120.144 119.800 -0.474 0.000 2.170 36 Q HA -0.104 4.237 4.340 0.001 0.000 0.203 36 Q C 0.717 176.421 176.000 -0.494 0.000 0.976 36 Q CA 1.752 57.140 55.803 -0.691 0.000 0.858 36 Q CB 0.072 28.106 28.738 -1.174 0.000 0.907 36 Q HN 0.576 nan 8.270 nan 0.000 0.433 46 G N -0.954 107.821 108.800 -0.042 0.000 3.371 46 G HA2 0.316 4.276 3.960 0.001 0.000 0.248 46 G HA3 0.316 4.276 3.960 0.001 0.000 0.248 46 G C 0.753 175.597 174.900 -0.093 0.000 1.161 46 G CA 0.041 45.091 45.100 -0.083 0.000 0.796 46 G HN 0.385 nan 8.290 nan 0.000 0.539 47 W N -0.225 121.100 121.300 0.041 0.000 2.436 47 W HA -0.009 4.651 4.660 0.000 0.000 0.284 47 W C 2.814 179.437 176.519 0.174 0.000 1.225 47 W CA 0.892 58.282 57.345 0.075 0.000 1.271 47 W CB -0.038 29.402 29.460 -0.034 0.000 1.114 47 W HN 0.295 nan 8.180 nan 0.000 0.559 48 Q N 0.629 120.612 119.800 0.305 0.000 2.050 48 Q HA -0.196 4.144 4.340 0.001 0.000 0.202 48 Q C 1.935 178.051 176.000 0.193 0.000 0.980 48 Q CA 1.949 57.884 55.803 0.219 0.000 0.840 48 Q CB -0.457 28.364 28.738 0.138 0.000 0.898 48 Q HN 0.309 nan 8.270 nan 0.000 0.424 49 E N -0.994 119.298 120.200 0.153 0.000 2.152 49 E HA -0.106 4.245 4.350 0.001 0.000 0.192 49 E C 1.524 178.208 176.600 0.140 0.000 0.983 49 E CA 0.972 57.435 56.400 0.105 0.000 0.818 49 E CB -0.539 29.194 29.700 0.055 0.000 0.758 49 E HN 0.754 nan 8.360 nan 0.000 0.467 50 W N 2.430 123.724 121.300 -0.009 0.000 2.335 50 W HA -0.292 4.368 4.660 0.001 0.000 0.311 50 W C 2.660 179.223 176.519 0.074 0.000 1.213 50 W CA 2.759 60.094 57.345 -0.016 0.000 1.274 50 W CB -0.197 29.197 29.460 -0.109 0.000 1.148 50 W HN -0.066 nan 8.180 nan 0.000 0.498 51 K N 0.905 121.548 120.400 0.405 0.000 2.063 51 K HA -0.171 4.149 4.320 0.001 0.000 0.208 51 K C 2.093 178.707 176.600 0.023 0.000 1.048 51 K CA 1.916 58.328 56.287 0.209 0.000 0.928 51 K CB -0.648 32.040 32.500 0.313 0.000 0.713 51 K HN 0.437 nan 8.250 nan 0.000 0.442 52 R N 0.248 120.781 120.500 0.055 0.000 2.091 52 R HA -0.059 4.281 4.340 0.001 0.000 0.238 52 R C 2.727 179.029 176.300 0.004 0.000 1.136 52 R CA 2.139 58.257 56.100 0.029 0.000 0.959 52 R CB -0.257 30.060 30.300 0.029 0.000 0.856 52 R HN 0.368 nan 8.270 nan 0.000 0.437 53 K N 0.083 120.452 120.400 -0.053 0.000 2.062 53 K HA -0.047 4.273 4.320 0.001 0.000 0.205 53 K C 2.089 178.636 176.600 -0.087 0.000 1.051 53 K CA 1.080 57.338 56.287 -0.049 0.000 0.941 53 K CB -0.068 32.369 32.500 -0.105 0.000 0.719 53 K HN -0.031 nan 8.250 nan 0.000 0.440 54 V N 2.269 122.000 119.914 -0.305 0.000 2.343 54 V HA -0.245 3.875 4.120 0.001 0.000 0.247 54 V C 1.555 177.555 176.094 -0.158 0.000 1.051 54 V CA 1.908 63.993 62.300 -0.358 0.000 1.036 54 V CB -0.445 30.946 31.823 -0.720 0.000 0.654 54 V HN 0.273 nan 8.190 nan 0.000 0.451 55 D N -0.435 119.916 120.400 -0.082 0.000 2.117 55 D HA -0.183 4.458 4.640 0.001 0.000 0.197 55 D C 1.852 178.163 176.300 0.019 0.000 0.987 55 D CA 1.308 55.300 54.000 -0.013 0.000 0.829 55 D CB -0.341 40.475 40.800 0.026 0.000 0.961 55 D HN 0.469 nan 8.370 nan 0.000 0.460 56 F N 1.298 121.205 119.950 -0.072 0.000 2.102 56 F HA -0.118 4.409 4.527 0.000 0.000 0.298 56 F C 2.052 177.818 175.800 -0.056 0.000 1.105 56 F CA 1.161 59.129 58.000 -0.055 0.000 1.239 56 F CB -0.438 38.529 39.000 -0.054 0.000 0.991 56 F HN -0.109 nan 8.300 nan 0.000 0.474 57 L N 0.115 121.202 121.223 -0.227 0.000 2.046 57 L HA -0.207 4.133 4.340 0.001 0.000 0.208 57 L C 2.476 179.184 176.870 -0.270 0.000 1.077 57 L CA 1.767 56.414 54.840 -0.321 0.000 0.747 57 L CB -0.809 41.174 42.059 -0.128 0.000 0.896 57 L HN 0.191 nan 8.230 nan 0.000 0.432 58 E N -0.493 119.603 120.200 -0.174 0.000 2.077 58 E HA -0.249 4.101 4.350 0.001 0.000 0.193 58 E C 2.199 178.715 176.600 -0.139 0.000 0.989 58 E CA 1.572 57.899 56.400 -0.122 0.000 0.800 58 E CB -0.013 29.645 29.700 -0.070 0.000 0.746 58 E HN 0.321 nan 8.360 nan 0.000 0.452 59 E N 1.002 121.104 120.200 -0.164 0.000 2.047 59 E HA -0.188 4.163 4.350 0.001 0.000 0.191 59 E C 1.813 178.290 176.600 -0.207 0.000 0.987 59 E CA 1.377 57.689 56.400 -0.147 0.000 0.799 59 E CB -0.472 29.165 29.700 -0.106 0.000 0.752 59 E HN 0.354 nan 8.360 nan 0.000 0.449 60 N N 0.038 118.510 118.700 -0.380 0.000 2.120 60 N HA -0.108 4.632 4.740 0.001 0.000 0.188 60 N C 2.147 177.519 175.510 -0.230 0.000 1.024 60 N CA 1.771 54.589 53.050 -0.386 0.000 0.852 60 N CB -0.285 37.761 38.487 -0.734 0.000 1.003 60 N HN 0.443 nan 8.380 nan 0.000 0.424 61 I N 0.649 121.094 120.570 -0.208 0.000 2.252 61 I HA -0.198 3.972 4.170 0.001 0.000 0.245 61 I C 2.144 178.207 176.117 -0.091 0.000 1.102 61 I CA 0.997 62.221 61.300 -0.127 0.000 1.385 61 I CB -0.492 37.444 38.000 -0.106 0.000 1.064 61 I HN 0.121 nan 8.210 nan 0.000 0.414 62 T N 0.826 115.326 114.554 -0.091 0.000 2.720 62 T HA -0.186 4.164 4.350 0.001 0.000 0.268 62 T C 2.059 176.725 174.700 -0.056 0.000 1.037 62 T CA 1.534 63.596 62.100 -0.062 0.000 1.144 62 T CB -0.306 68.529 68.868 -0.056 0.000 0.864 62 T HN 0.484 nan 8.240 nan 0.000 0.444 63 A N 1.054 123.833 122.820 -0.069 0.000 1.902 63 A HA 0.039 4.359 4.320 0.001 0.000 0.217 63 A C 2.304 179.861 177.584 -0.046 0.000 1.181 63 A CA 1.140 53.145 52.037 -0.054 0.000 0.623 63 A CB -0.820 18.144 19.000 -0.060 0.000 0.818 63 A HN 0.471 nan 8.150 nan 0.000 0.443 64 L N -0.696 120.493 121.223 -0.056 0.000 2.141 64 L HA -0.152 4.188 4.340 0.001 0.000 0.209 64 L C 2.507 179.357 176.870 -0.033 0.000 1.094 64 L CA 0.819 55.633 54.840 -0.043 0.000 0.763 64 L CB -0.408 41.621 42.059 -0.050 0.000 0.908 64 L HN 0.389 nan 8.230 nan 0.000 0.437 65 L N -0.648 120.554 121.223 -0.035 0.000 2.056 65 L HA -0.206 4.134 4.340 0.001 0.000 0.207 65 L C 2.502 179.360 176.870 -0.021 0.000 1.078 65 L CA 1.271 56.096 54.840 -0.026 0.000 0.749 65 L CB -0.431 41.612 42.059 -0.027 0.000 0.901 65 L HN 0.276 nan 8.230 nan 0.000 0.433 66 E N 0.043 120.229 120.200 -0.023 0.000 2.077 66 E HA -0.240 4.110 4.350 0.001 0.000 0.193 66 E C 2.067 178.658 176.600 -0.015 0.000 0.989 66 E CA 1.320 57.709 56.400 -0.018 0.000 0.800 66 E CB -0.064 29.624 29.700 -0.020 0.000 0.746 66 E HN 0.536 nan 8.360 nan 0.000 0.452 67 E N 0.622 120.812 120.200 -0.017 0.000 2.110 67 E HA -0.166 4.185 4.350 0.001 0.000 0.193 67 E C 2.070 178.664 176.600 -0.009 0.000 0.988 67 E CA 0.880 57.273 56.400 -0.013 0.000 0.804 67 E CB -0.106 29.586 29.700 -0.014 0.000 0.745 67 E HN 0.219 nan 8.360 nan 0.000 0.458 68 A N 1.176 123.989 122.820 -0.010 0.000 1.930 68 A HA -0.230 4.090 4.320 0.001 0.000 0.217 68 A C 2.038 179.620 177.584 -0.003 0.000 1.175 68 A CA 1.237 53.270 52.037 -0.006 0.000 0.627 68 A CB -0.330 18.665 19.000 -0.009 0.000 0.815 68 A HN 0.163 nan 8.150 nan 0.000 0.443 69 Q N -0.510 119.287 119.800 -0.006 0.000 2.079 69 Q HA -0.087 4.253 4.340 0.001 0.000 0.200 69 Q C 1.988 177.988 176.000 -0.000 0.000 0.974 69 Q CA 1.489 57.291 55.803 -0.003 0.000 0.840 69 Q CB -0.302 28.432 28.738 -0.006 0.000 0.898 69 Q HN 0.743 nan 8.270 nan 0.000 0.430 70 I N 0.365 120.933 120.570 -0.003 0.000 2.226 70 I HA -0.290 3.880 4.170 0.001 0.000 0.245 70 I C 2.504 178.624 176.117 0.004 0.000 1.100 70 I CA 1.057 62.355 61.300 -0.003 0.000 1.374 70 I CB -0.154 37.841 38.000 -0.008 0.000 1.057 70 I HN 0.210 nan 8.210 nan 0.000 0.413 71 Q N 0.878 120.682 119.800 0.005 0.000 2.124 71 Q HA -0.270 4.071 4.340 0.001 0.000 0.202 71 Q C 2.046 178.058 176.000 0.019 0.000 0.977 71 Q CA 1.703 57.513 55.803 0.012 0.000 0.850 71 Q CB -0.206 28.537 28.738 0.008 0.000 0.901 71 Q HN 0.369 nan 8.270 nan 0.000 0.429 72 Q N -0.059 119.750 119.800 0.015 0.000 2.084 72 Q HA -0.150 4.191 4.340 0.001 0.000 0.202 72 Q C 1.994 178.012 176.000 0.030 0.000 0.978 72 Q CA 2.218 58.032 55.803 0.018 0.000 0.844 72 Q CB -0.336 28.409 28.738 0.011 0.000 0.898 72 Q HN 0.403 nan 8.270 nan 0.000 0.426 73 E N 0.172 120.389 120.200 0.029 0.000 2.077 73 E HA -0.160 4.191 4.350 0.001 0.000 0.193 73 E C 1.982 178.629 176.600 0.079 0.000 0.989 73 E CA 1.437 57.863 56.400 0.043 0.000 0.800 73 E CB -0.285 29.428 29.700 0.023 0.000 0.746 73 E HN 0.540 nan 8.360 nan 0.000 0.452 74 K N 0.183 120.623 120.400 0.067 0.000 2.057 74 K HA -0.075 4.245 4.320 0.001 0.000 0.207 74 K C 2.247 178.934 176.600 0.146 0.000 1.049 74 K CA 1.551 57.904 56.287 0.110 0.000 0.931 74 K CB -0.287 32.251 32.500 0.063 0.000 0.714 74 K HN 0.277 nan 8.250 nan 0.000 0.440 75 N N 0.512 119.261 118.700 0.081 0.000 2.120 75 N HA -0.180 4.561 4.740 0.001 0.000 0.188 75 N C 1.850 177.388 175.510 0.047 0.000 1.024 75 N CA 1.037 54.120 53.050 0.055 0.000 0.852 75 N CB -0.076 38.430 38.487 0.031 0.000 1.003 75 N HN 0.069 nan 8.380 nan 0.000 0.424 76 M N 0.305 119.940 119.600 0.058 0.000 2.175 76 M HA -0.136 4.344 4.480 0.001 0.000 0.264 76 M C 1.853 178.183 176.300 0.051 0.000 1.063 76 M CA 1.370 56.696 55.300 0.043 0.000 1.119 76 M CB -0.530 32.097 32.600 0.046 0.000 1.377 76 M HN 0.225 nan 8.290 nan 0.000 0.415 77 Y N 0.582 120.880 120.300 -0.003 0.000 2.114 77 Y HA -0.220 4.330 4.550 0.000 0.000 0.284 77 Y C 2.189 178.088 175.900 -0.002 0.000 1.143 77 Y CA 2.546 60.645 58.100 -0.002 0.000 1.135 77 Y CB -0.763 37.695 38.460 -0.002 0.000 0.980 77 Y HN 0.468 nan 8.280 nan 0.000 0.499 78 E N -0.269 119.795 120.200 -0.228 0.000 2.153 78 E HA -0.231 4.120 4.350 0.001 0.000 0.194 78 E C 2.090 178.549 176.600 -0.236 0.000 0.988 78 E CA 1.198 57.414 56.400 -0.307 0.000 0.811 78 E CB -0.300 29.372 29.700 -0.048 0.000 0.746 78 E HN 0.515 nan 8.360 nan 0.000 0.466 79 L N 0.813 121.954 121.223 -0.137 0.000 2.005 79 L HA -0.186 4.154 4.340 0.001 0.000 0.207 79 L C 2.190 178.990 176.870 -0.117 0.000 1.072 79 L CA 1.664 56.447 54.840 -0.096 0.000 0.744 79 L CB -0.345 41.686 42.059 -0.048 0.000 0.895 79 L HN 0.072 nan 8.230 nan 0.000 0.433 80 Q N 0.157 119.880 119.800 -0.128 0.000 2.124 80 Q HA -0.111 4.230 4.340 0.001 0.000 0.202 80 Q C 1.417 177.326 176.000 -0.152 0.000 0.977 80 Q CA 0.881 56.620 55.803 -0.107 0.000 0.850 80 Q CB -0.686 28.017 28.738 -0.060 0.000 0.901 80 Q HN 0.406 nan 8.270 nan 0.000 0.429 81 K N 0.000 120.224 120.400 -0.293 0.000 2.780 81 K HA 0.000 4.320 4.320 0.001 0.000 0.191 81 K CA 0.000 56.115 56.287 -0.287 0.000 0.838 81 K CB 0.000 32.165 32.500 -0.558 0.000 1.064 81 K HN 0.000 nan 8.250 nan 0.000 0.543