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 1f23_1_B DATA FIRST_RESID 1 DATA SEQUENCE SGIVQQQNNL LRAIEAQQHL LQLTVWGTKQ LQARIXXXXR GGWMEWDREI DATA SEQUENCE NNYTSLIHSL IEESQNQQEK NEQELL 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 1 S HA 0.000 nan 4.470 nan 0.000 0.000 1 S C 0.000 174.601 174.600 0.002 0.000 0.000 1 S CA 0.000 58.201 58.200 0.002 0.000 0.000 1 S CB 0.000 63.201 63.200 0.002 0.000 0.000 2 G N 0.381 109.182 108.800 0.002 0.000 2.422 2 G HA2 0.043 4.006 3.960 0.006 0.000 0.218 2 G HA3 0.043 4.006 3.960 0.006 0.000 0.218 2 G C 1.130 176.032 174.900 0.003 0.000 1.140 2 G CA 0.913 46.015 45.100 0.002 0.000 0.775 2 G HN 0.670 nan 8.290 nan 0.000 0.545 3 I N 0.348 120.919 120.570 0.003 0.000 2.142 3 I HA -0.156 4.018 4.170 0.006 0.000 0.240 3 I C 2.724 178.843 176.117 0.003 0.000 1.078 3 I CA 0.643 61.945 61.300 0.003 0.000 1.343 3 I CB -0.341 37.661 38.000 0.002 0.000 1.046 3 I HN 0.004 nan 8.210 nan 0.000 0.405 4 V N 0.718 120.634 119.914 0.003 0.000 2.490 4 V HA -0.312 3.811 4.120 0.006 0.000 0.250 4 V C 2.959 179.056 176.094 0.004 0.000 1.061 4 V CA 2.325 64.627 62.300 0.004 0.000 1.064 4 V CB -1.218 30.607 31.823 0.004 0.000 0.670 4 V HN 0.641 nan 8.190 nan 0.000 0.461 5 Q N -1.337 118.465 119.800 0.004 0.000 2.172 5 Q HA -0.211 4.132 4.340 0.006 0.000 0.200 5 Q C 2.114 178.117 176.000 0.005 0.000 0.964 5 Q CA 1.416 57.222 55.803 0.004 0.000 0.855 5 Q CB -0.515 28.226 28.738 0.004 0.000 0.918 5 Q HN 0.594 nan 8.270 nan 0.000 0.444 6 Q N -0.083 119.720 119.800 0.004 0.000 2.119 6 Q HA -0.140 4.204 4.340 0.006 0.000 0.201 6 Q C 2.129 178.132 176.000 0.005 0.000 0.972 6 Q CA 1.775 57.581 55.803 0.004 0.000 0.847 6 Q CB 0.037 28.777 28.738 0.004 0.000 0.903 6 Q HN 0.880 nan 8.270 nan 0.000 0.433 7 Q N -0.010 119.794 119.800 0.005 0.000 2.167 7 Q HA -0.101 4.242 4.340 0.006 0.000 0.202 7 Q C 1.882 177.887 176.000 0.007 0.000 0.970 7 Q CA 0.865 56.672 55.803 0.006 0.000 0.855 7 Q CB -0.121 28.620 28.738 0.005 0.000 0.911 7 Q HN 0.332 nan 8.270 nan 0.000 0.438 8 N N 1.189 119.894 118.700 0.007 0.000 2.188 8 N HA -0.156 4.587 4.740 0.006 0.000 0.184 8 N C 1.095 176.611 175.510 0.010 0.000 1.018 8 N CA 1.211 54.267 53.050 0.009 0.000 0.858 8 N CB -0.015 38.477 38.487 0.008 0.000 0.989 8 N HN 0.343 nan 8.380 nan 0.000 0.426 9 N N 0.244 118.949 118.700 0.008 0.000 2.106 9 N HA -0.042 4.701 4.740 0.006 0.000 0.188 9 N C 1.937 177.453 175.510 0.010 0.000 1.029 9 N CA 0.826 53.881 53.050 0.009 0.000 0.848 9 N CB -0.009 38.482 38.487 0.007 0.000 1.007 9 N HN 0.161 nan 8.380 nan 0.000 0.423 10 L N 0.613 121.841 121.223 0.008 0.000 2.083 10 L HA -0.133 4.211 4.340 0.006 0.000 0.209 10 L C 2.313 179.189 176.870 0.009 0.000 1.083 10 L CA 0.447 55.291 54.840 0.007 0.000 0.752 10 L CB -0.351 41.711 42.059 0.005 0.000 0.899 10 L HN 0.252 nan 8.230 nan 0.000 0.433 11 L N 0.135 121.364 121.223 0.010 0.000 1.994 11 L HA -0.193 4.150 4.340 0.006 0.000 0.208 11 L C 2.756 179.637 176.870 0.019 0.000 1.071 11 L CA 1.768 56.615 54.840 0.013 0.000 0.745 11 L CB -0.557 41.510 42.059 0.014 0.000 0.892 11 L HN 0.102 nan 8.230 nan 0.000 0.431 12 R N -0.451 120.062 120.500 0.022 0.000 2.096 12 R HA -0.084 4.259 4.340 0.006 0.000 0.235 12 R C 2.204 178.524 176.300 0.033 0.000 1.127 12 R CA 1.187 57.305 56.100 0.031 0.000 0.968 12 R CB -0.720 29.596 30.300 0.025 0.000 0.861 12 R HN 0.538 nan 8.270 nan 0.000 0.440 13 A N 1.433 124.266 122.820 0.023 0.000 1.940 13 A HA -0.144 4.179 4.320 0.006 0.000 0.219 13 A C 2.147 179.745 177.584 0.023 0.000 1.176 13 A CA 1.221 53.271 52.037 0.021 0.000 0.631 13 A CB -0.435 18.573 19.000 0.014 0.000 0.814 13 A HN 0.180 nan 8.150 nan 0.000 0.446 14 I N -0.697 119.883 120.570 0.016 0.000 2.353 14 I HA -0.222 3.952 4.170 0.006 0.000 0.248 14 I C 2.487 178.609 176.117 0.008 0.000 1.119 14 I CA 1.332 62.635 61.300 0.005 0.000 1.417 14 I CB -0.399 37.598 38.000 -0.005 0.000 1.078 14 I HN 0.441 nan 8.210 nan 0.000 0.421 15 E N 1.103 121.323 120.200 0.033 0.000 2.031 15 E HA -0.230 4.123 4.350 0.006 0.000 0.193 15 E C 2.377 179.070 176.600 0.156 0.000 0.994 15 E CA 1.418 57.857 56.400 0.064 0.000 0.800 15 E CB -0.243 29.520 29.700 0.104 0.000 0.752 15 E HN 0.491 nan 8.360 nan 0.000 0.447 16 A N 1.199 124.114 122.820 0.158 0.000 1.908 16 A HA -0.318 4.005 4.320 0.006 0.000 0.218 16 A C 2.153 179.825 177.584 0.148 0.000 1.181 16 A CA 2.007 54.153 52.037 0.181 0.000 0.627 16 A CB -0.657 18.388 19.000 0.075 0.000 0.818 16 A HN 0.207 nan 8.150 nan 0.000 0.445 17 Q N -1.217 118.628 119.800 0.074 0.000 2.135 17 Q HA -0.218 4.125 4.340 0.006 0.000 0.204 17 Q C 2.255 178.271 176.000 0.027 0.000 0.981 17 Q CA 1.741 57.570 55.803 0.043 0.000 0.856 17 Q CB -0.165 28.584 28.738 0.017 0.000 0.902 17 Q HN 0.604 nan 8.270 nan 0.000 0.425 18 Q N -0.606 119.187 119.800 -0.012 0.000 2.084 18 Q HA -0.183 4.160 4.340 0.006 0.000 0.202 18 Q C 1.769 177.715 176.000 -0.090 0.000 0.978 18 Q CA 1.857 57.598 55.803 -0.104 0.000 0.844 18 Q CB -0.192 28.407 28.738 -0.232 0.000 0.898 18 Q HN 0.657 nan 8.270 nan 0.000 0.426 19 H N -0.113 118.966 119.070 0.015 0.000 2.321 19 H HA -0.049 4.506 4.556 -0.000 0.000 0.300 19 H C 2.135 177.479 175.328 0.027 0.000 1.087 19 H CA 1.375 57.439 56.048 0.027 0.000 1.319 19 H CB -0.113 29.660 29.762 0.018 0.000 1.379 19 H HN 0.111 nan 8.280 nan 0.000 0.501 20 L N -0.425 120.887 121.223 0.148 0.000 2.079 20 L HA -0.189 4.155 4.340 0.006 0.000 0.210 20 L C 2.058 178.982 176.870 0.090 0.000 1.081 20 L CA 0.494 55.393 54.840 0.098 0.000 0.752 20 L CB -0.306 41.797 42.059 0.073 0.000 0.896 20 L HN 0.243 nan 8.230 nan 0.000 0.433 21 L N -0.266 120.998 121.223 0.068 0.000 1.994 21 L HA -0.228 4.116 4.340 0.006 0.000 0.208 21 L C 2.659 179.584 176.870 0.091 0.000 1.071 21 L CA 1.789 56.667 54.840 0.063 0.000 0.745 21 L CB -0.728 41.342 42.059 0.018 0.000 0.892 21 L HN 0.257 nan 8.230 nan 0.000 0.431 22 Q N -1.387 118.458 119.800 0.076 0.000 2.124 22 Q HA -0.218 4.125 4.340 0.006 0.000 0.202 22 Q C 2.086 178.195 176.000 0.182 0.000 0.977 22 Q CA 1.192 57.061 55.803 0.111 0.000 0.850 22 Q CB -0.221 28.566 28.738 0.081 0.000 0.901 22 Q HN 0.307 nan 8.270 nan 0.000 0.429 23 L N -0.091 121.224 121.223 0.153 0.000 2.093 23 L HA -0.139 4.205 4.340 0.006 0.000 0.208 23 L C 2.279 179.313 176.870 0.274 0.000 1.085 23 L CA 1.793 56.735 54.840 0.169 0.000 0.755 23 L CB -0.995 41.110 42.059 0.076 0.000 0.904 23 L HN 0.171 nan 8.230 nan 0.000 0.435 24 T N -1.382 113.300 114.554 0.214 0.000 2.904 24 T HA -0.094 4.260 4.350 0.006 0.000 0.267 24 T C 2.069 176.935 174.700 0.278 0.000 1.059 24 T CA 1.036 63.269 62.100 0.222 0.000 1.137 24 T CB -0.163 68.804 68.868 0.165 0.000 0.879 24 T HN 0.069 nan 8.240 nan 0.000 0.467 25 V N 0.104 120.189 119.914 0.284 0.000 2.358 25 V HA -0.136 3.987 4.120 0.006 0.000 0.246 25 V C 2.002 178.311 176.094 0.359 0.000 1.047 25 V CA 1.333 63.838 62.300 0.341 0.000 1.035 25 V CB -0.611 31.336 31.823 0.207 0.000 0.658 25 V HN 0.630 nan 8.190 nan 0.000 0.452 26 W N 1.396 122.783 121.300 0.145 0.000 2.332 26 W HA -0.159 4.498 4.660 -0.006 0.000 0.321 26 W C 2.401 178.981 176.519 0.102 0.000 1.219 26 W CA 2.322 59.735 57.345 0.113 0.000 1.277 26 W CB -0.872 28.637 29.460 0.081 0.000 1.161 26 W HN 0.241 nan 8.180 nan 0.000 0.476 27 G N -0.612 108.450 108.800 0.435 0.000 2.440 27 G HA2 -0.309 3.655 3.960 0.006 0.000 0.218 27 G HA3 -0.309 3.655 3.960 0.006 0.000 0.218 27 G C 1.374 176.255 174.900 -0.032 0.000 1.154 27 G CA 1.771 46.974 45.100 0.173 0.000 0.767 27 G HN 0.334 nan 8.290 nan 0.000 0.552 28 T N 0.715 115.316 114.554 0.080 0.000 2.684 28 T HA -0.097 4.257 4.350 0.006 0.000 0.267 28 T C 2.333 176.964 174.700 -0.116 0.000 1.036 28 T CA 1.545 63.665 62.100 0.032 0.000 1.148 28 T CB -0.174 68.820 68.868 0.210 0.000 0.863 28 T HN 0.333 nan 8.240 nan 0.000 0.436 29 K N 0.610 120.977 120.400 -0.055 0.000 2.032 29 K HA -0.125 4.199 4.320 0.006 0.000 0.209 29 K C 2.712 179.111 176.600 -0.335 0.000 1.048 29 K CA 1.106 57.300 56.287 -0.155 0.000 0.927 29 K CB -0.091 32.349 32.500 -0.099 0.000 0.712 29 K HN 0.272 nan 8.250 nan 0.000 0.441 30 Q N 0.531 120.045 119.800 -0.476 0.000 2.050 30 Q HA -0.145 4.199 4.340 0.006 0.000 0.202 30 Q C 2.213 178.026 176.000 -0.312 0.000 0.980 30 Q CA 1.249 56.772 55.803 -0.467 0.000 0.840 30 Q CB -0.427 27.916 28.738 -0.658 0.000 0.898 30 Q HN 0.193 nan 8.270 nan 0.000 0.424 31 L N 1.349 122.411 121.223 -0.268 0.000 2.056 31 L HA -0.142 4.201 4.340 0.006 0.000 0.207 31 L C 2.464 179.162 176.870 -0.287 0.000 1.078 31 L CA 1.632 56.343 54.840 -0.215 0.000 0.749 31 L CB -1.024 40.945 42.059 -0.150 0.000 0.901 31 L HN 0.294 nan 8.230 nan 0.000 0.433 32 Q N -0.039 119.507 119.800 -0.424 0.000 2.124 32 Q HA -0.115 4.228 4.340 0.006 0.000 0.202 32 Q C 1.561 177.242 176.000 -0.532 0.000 0.977 32 Q CA 1.605 57.001 55.803 -0.678 0.000 0.850 32 Q CB 0.000 27.970 28.738 -1.281 0.000 0.901 32 Q HN 0.466 nan 8.270 nan 0.000 0.429 33 A N -0.283 122.302 122.820 -0.392 0.000 2.359 33 A HA 0.279 4.602 4.320 0.006 0.000 0.240 33 A C 1.660 179.118 177.584 -0.210 0.000 1.306 33 A CA 0.761 52.630 52.037 -0.279 0.000 0.898 33 A CB -0.395 18.468 19.000 -0.229 0.000 0.956 33 A HN 0.450 nan 8.150 nan 0.000 0.497 34 R N -1.240 119.133 120.500 -0.212 0.000 2.551 34 R HA 0.649 4.992 4.340 0.006 0.000 0.202 34 R C 0.824 177.046 176.300 -0.131 0.000 0.861 34 R CA 1.098 57.108 56.100 -0.150 0.000 1.018 34 R CB -0.672 29.546 30.300 -0.137 0.000 1.435 34 R HN 0.984 nan 8.270 nan 0.000 0.659 41 G N -1.057 107.826 108.800 0.139 0.000 2.046 41 G HA2 0.378 4.341 3.960 0.006 0.000 0.245 41 G HA3 0.378 4.341 3.960 0.006 0.000 0.245 41 G C 0.468 175.510 174.900 0.237 0.000 1.723 41 G CA 0.285 45.547 45.100 0.271 0.000 0.909 41 G HN 1.578 nan 8.290 nan 0.000 0.737 42 G N -0.045 108.821 108.800 0.109 0.000 2.916 42 G HA2 0.057 4.021 3.960 0.006 0.000 0.205 42 G HA3 0.057 4.021 3.960 0.006 0.000 0.205 42 G C 0.984 175.846 174.900 -0.065 0.000 1.163 42 G CA 0.559 45.645 45.100 -0.023 0.000 0.821 42 G HN 0.609 nan 8.290 nan 0.000 0.515 43 W N -0.078 121.258 121.300 0.059 0.000 2.518 43 W HA 0.023 4.681 4.660 -0.002 0.000 0.273 43 W C 2.809 179.450 176.519 0.203 0.000 1.247 43 W CA 0.707 58.136 57.345 0.140 0.000 1.288 43 W CB -0.394 29.108 29.460 0.069 0.000 1.107 43 W HN 0.083 nan 8.180 nan 0.000 0.586 44 M N -0.420 119.365 119.600 0.308 0.000 2.108 44 M HA -0.264 4.219 4.480 0.006 0.000 0.257 44 M C 1.813 178.218 176.300 0.174 0.000 1.071 44 M CA 2.162 57.587 55.300 0.209 0.000 1.093 44 M CB -1.550 31.132 32.600 0.135 0.000 1.345 44 M HN 0.275 nan 8.290 nan 0.000 0.403 45 E N -1.671 118.619 120.200 0.150 0.000 2.158 45 E HA -0.200 4.154 4.350 0.006 0.000 0.191 45 E C 1.870 178.558 176.600 0.147 0.000 0.982 45 E CA 1.097 57.562 56.400 0.110 0.000 0.823 45 E CB -0.144 29.598 29.700 0.069 0.000 0.766 45 E HN 0.761 nan 8.360 nan 0.000 0.468 46 W N 2.168 123.469 121.300 0.001 0.000 2.358 46 W HA -0.188 4.470 4.660 -0.004 0.000 0.303 46 W C 1.488 178.063 176.519 0.092 0.000 1.208 46 W CA 1.813 59.159 57.345 0.003 0.000 1.274 46 W CB -0.137 29.279 29.460 -0.074 0.000 1.138 46 W HN 0.095 nan 8.180 nan 0.000 0.515 47 D N -0.423 120.121 120.400 0.240 0.000 2.117 47 D HA -0.166 4.478 4.640 0.006 0.000 0.197 47 D C 2.347 178.620 176.300 -0.044 0.000 0.987 47 D CA 1.697 55.731 54.000 0.057 0.000 0.829 47 D CB -0.596 40.313 40.800 0.182 0.000 0.961 47 D HN 0.046 nan 8.370 nan 0.000 0.460 48 R N 0.634 121.139 120.500 0.007 0.000 2.081 48 R HA -0.078 4.265 4.340 0.006 0.000 0.235 48 R C 2.260 178.526 176.300 -0.057 0.000 1.131 48 R CA 0.867 56.956 56.100 -0.018 0.000 0.960 48 R CB -0.727 29.576 30.300 0.005 0.000 0.856 48 R HN 0.353 nan 8.270 nan 0.000 0.436 49 E N 0.187 120.354 120.200 -0.054 0.000 2.077 49 E HA -0.060 4.293 4.350 0.006 0.000 0.193 49 E C 2.129 178.715 176.600 -0.024 0.000 0.989 49 E CA 1.059 57.449 56.400 -0.017 0.000 0.800 49 E CB -0.253 29.460 29.700 0.020 0.000 0.746 49 E HN 0.279 nan 8.360 nan 0.000 0.452 50 I N 2.065 122.501 120.570 -0.223 0.000 2.099 50 I HA -0.281 3.892 4.170 0.006 0.000 0.239 50 I C 1.842 177.900 176.117 -0.099 0.000 1.066 50 I CA 1.154 62.304 61.300 -0.250 0.000 1.324 50 I CB -1.315 36.375 38.000 -0.516 0.000 1.037 50 I HN 0.105 nan 8.210 nan 0.000 0.401 51 N N 1.251 119.892 118.700 -0.099 0.000 2.094 51 N HA -0.243 4.500 4.740 0.006 0.000 0.191 51 N C 1.627 177.098 175.510 -0.065 0.000 1.023 51 N CA 1.645 54.662 53.050 -0.056 0.000 0.857 51 N CB -0.908 37.552 38.487 -0.045 0.000 1.013 51 N HN 0.444 nan 8.380 nan 0.000 0.426 52 N N 0.148 118.776 118.700 -0.119 0.000 2.013 52 N HA -0.174 4.570 4.740 0.006 0.000 0.195 52 N C 1.574 176.928 175.510 -0.259 0.000 1.051 52 N CA 1.451 54.363 53.050 -0.229 0.000 0.851 52 N CB -0.336 37.925 38.487 -0.376 0.000 1.044 52 N HN 0.208 nan 8.380 nan 0.000 0.422 53 Y N 0.270 120.529 120.300 -0.068 0.000 2.274 53 Y HA -0.091 4.469 4.550 0.017 0.000 0.290 53 Y C 2.618 178.476 175.900 -0.070 0.000 1.145 53 Y CA 1.458 59.517 58.100 -0.068 0.000 1.203 53 Y CB -0.851 37.561 38.460 -0.081 0.000 0.984 53 Y HN 0.139 nan 8.280 nan 0.000 0.533 54 T N -0.893 113.697 114.554 0.059 0.000 2.708 54 T HA -0.193 4.161 4.350 0.006 0.000 0.266 54 T C 2.157 176.896 174.700 0.065 0.000 1.037 54 T CA 1.803 63.924 62.100 0.034 0.000 1.146 54 T CB -0.459 68.444 68.868 0.058 0.000 0.865 54 T HN 0.306 nan 8.240 nan 0.000 0.435 55 S N 1.500 117.230 115.700 0.050 0.000 2.368 55 S HA -0.052 4.422 4.470 0.006 0.000 0.225 55 S C 1.963 176.583 174.600 0.034 0.000 1.030 55 S CA 0.793 59.026 58.200 0.056 0.000 0.999 55 S CB -0.527 62.673 63.200 0.000 0.000 0.844 55 S HN 0.301 nan 8.310 nan 0.000 0.459 56 L N 2.139 123.355 121.223 -0.012 0.000 2.017 56 L HA 0.022 4.366 4.340 0.006 0.000 0.208 56 L C 1.922 178.793 176.870 0.002 0.000 1.073 56 L CA 1.608 56.440 54.840 -0.014 0.000 0.745 56 L CB -0.629 41.408 42.059 -0.037 0.000 0.894 56 L HN 0.277 nan 8.230 nan 0.000 0.432 57 I N -1.016 119.544 120.570 -0.017 0.000 2.226 57 I HA -0.284 3.889 4.170 0.006 0.000 0.245 57 I C 2.404 178.448 176.117 -0.121 0.000 1.100 57 I CA 1.045 62.296 61.300 -0.081 0.000 1.374 57 I CB -0.735 37.177 38.000 -0.146 0.000 1.057 57 I HN 0.387 nan 8.210 nan 0.000 0.413 58 H N -0.318 118.742 119.070 -0.016 0.000 2.423 58 H HA -0.089 4.481 4.556 0.023 0.000 0.297 58 H C 2.547 177.866 175.328 -0.015 0.000 1.075 58 H CA 1.430 57.464 56.048 -0.023 0.000 1.342 58 H CB 0.045 29.790 29.762 -0.029 0.000 1.395 58 H HN 0.227 nan 8.280 nan 0.000 0.530 59 S N 0.019 115.773 115.700 0.090 0.000 2.357 59 S HA -0.035 4.438 4.470 0.006 0.000 0.221 59 S C 2.340 176.957 174.600 0.029 0.000 1.031 59 S CA 0.406 58.635 58.200 0.048 0.000 0.982 59 S CB -0.182 63.033 63.200 0.025 0.000 0.853 59 S HN 0.250 nan 8.310 nan 0.000 0.458 60 L N 1.016 122.248 121.223 0.015 0.000 2.046 60 L HA -0.097 4.247 4.340 0.006 0.000 0.208 60 L C 2.347 179.223 176.870 0.009 0.000 1.077 60 L CA 1.162 56.006 54.840 0.007 0.000 0.747 60 L CB -0.549 41.510 42.059 -0.000 0.000 0.896 60 L HN 0.366 nan 8.230 nan 0.000 0.432 61 I N -0.126 120.448 120.570 0.007 0.000 2.113 61 I HA -0.300 3.873 4.170 0.006 0.000 0.238 61 I C 2.487 178.624 176.117 0.034 0.000 1.070 61 I CA 1.556 62.865 61.300 0.016 0.000 1.332 61 I CB -0.308 37.702 38.000 0.017 0.000 1.044 61 I HN 0.294 nan 8.210 nan 0.000 0.402 62 E N 0.333 120.562 120.200 0.049 0.000 2.110 62 E HA -0.290 4.064 4.350 0.006 0.000 0.193 62 E C 2.030 178.645 176.600 0.025 0.000 0.988 62 E CA 1.232 57.656 56.400 0.040 0.000 0.804 62 E CB -0.171 29.553 29.700 0.041 0.000 0.745 62 E HN 0.495 nan 8.360 nan 0.000 0.458 63 E N 0.715 120.928 120.200 0.021 0.000 2.077 63 E HA -0.163 4.190 4.350 0.006 0.000 0.193 63 E C 1.956 178.564 176.600 0.013 0.000 0.989 63 E CA 1.240 57.648 56.400 0.014 0.000 0.800 63 E CB 0.112 29.819 29.700 0.012 0.000 0.746 63 E HN 0.027 nan 8.360 nan 0.000 0.452 64 S N 0.493 116.201 115.700 0.013 0.000 2.402 64 S HA -0.158 4.316 4.470 0.006 0.000 0.229 64 S C 1.842 176.450 174.600 0.014 0.000 1.021 64 S CA 1.010 59.217 58.200 0.012 0.000 0.974 64 S CB -0.131 63.075 63.200 0.010 0.000 0.800 64 S HN 0.331 nan 8.310 nan 0.000 0.484 65 Q N 1.017 120.828 119.800 0.018 0.000 2.079 65 Q HA -0.121 4.222 4.340 0.006 0.000 0.200 65 Q C 2.118 178.127 176.000 0.014 0.000 0.974 65 Q CA 1.344 57.158 55.803 0.018 0.000 0.840 65 Q CB -0.280 28.472 28.738 0.024 0.000 0.898 65 Q HN 0.479 nan 8.270 nan 0.000 0.430 66 N N 0.359 119.067 118.700 0.013 0.000 2.043 66 N HA -0.207 4.537 4.740 0.006 0.000 0.193 66 N C 1.848 177.363 175.510 0.008 0.000 1.037 66 N CA 1.399 54.455 53.050 0.010 0.000 0.851 66 N CB 0.055 38.547 38.487 0.009 0.000 1.027 66 N HN 0.120 nan 8.380 nan 0.000 0.422 67 Q N -0.085 119.720 119.800 0.008 0.000 2.061 67 Q HA -0.196 4.147 4.340 0.006 0.000 0.204 67 Q C 1.981 177.985 176.000 0.007 0.000 0.984 67 Q CA 1.373 57.180 55.803 0.007 0.000 0.846 67 Q CB -0.559 28.183 28.738 0.007 0.000 0.902 67 Q HN 0.493 nan 8.270 nan 0.000 0.421 68 Q N 1.169 120.974 119.800 0.008 0.000 2.112 68 Q HA -0.187 4.157 4.340 0.006 0.000 0.206 68 Q C 1.638 177.643 176.000 0.008 0.000 0.987 68 Q CA 1.937 57.745 55.803 0.008 0.000 0.858 68 Q CB -0.086 28.658 28.738 0.010 0.000 0.905 68 Q HN 0.445 nan 8.270 nan 0.000 0.420 69 E N -0.663 119.542 120.200 0.008 0.000 2.051 69 E HA -0.197 4.156 4.350 0.006 0.000 0.192 69 E C 2.221 178.824 176.600 0.006 0.000 0.991 69 E CA 1.651 58.056 56.400 0.007 0.000 0.799 69 E CB -0.252 29.453 29.700 0.008 0.000 0.748 69 E HN 0.451 nan 8.360 nan 0.000 0.449 70 K N 1.528 121.931 120.400 0.005 0.000 2.057 70 K HA -0.156 4.167 4.320 0.006 0.000 0.207 70 K C 1.712 178.314 176.600 0.004 0.000 1.049 70 K CA 1.754 58.044 56.287 0.004 0.000 0.931 70 K CB -0.983 31.519 32.500 0.004 0.000 0.714 70 K HN 0.027 nan 8.250 nan 0.000 0.440 71 N N 0.602 119.304 118.700 0.004 0.000 2.166 71 N HA -0.122 4.622 4.740 0.006 0.000 0.186 71 N C 1.814 177.326 175.510 0.004 0.000 1.019 71 N CA 1.528 54.580 53.050 0.004 0.000 0.856 71 N CB -0.071 38.418 38.487 0.004 0.000 0.993 71 N HN 0.710 nan 8.380 nan 0.000 0.426 72 E N 0.805 121.008 120.200 0.004 0.000 2.107 72 E HA -0.169 4.184 4.350 0.006 0.000 0.191 72 E C 1.886 178.488 176.600 0.004 0.000 0.982 72 E CA 0.660 57.062 56.400 0.004 0.000 0.809 72 E CB -0.110 29.593 29.700 0.005 0.000 0.756 72 E HN 0.609 nan 8.360 nan 0.000 0.459 73 Q N 0.757 120.560 119.800 0.004 0.000 2.364 73 Q HA -0.110 4.233 4.340 0.006 0.000 0.207 73 Q C 1.077 177.079 176.000 0.003 0.000 0.970 73 Q CA 1.143 56.948 55.803 0.003 0.000 0.888 73 Q CB -0.053 28.687 28.738 0.003 0.000 0.951 73 Q HN 0.253 nan 8.270 nan 0.000 0.469 74 E N 0.392 120.594 120.200 0.003 0.000 2.481 74 E HA 0.157 4.511 4.350 0.006 0.000 0.198 74 E C -0.634 175.967 176.600 0.002 0.000 1.027 74 E CA -0.212 56.189 56.400 0.002 0.000 0.900 74 E CB 0.422 30.123 29.700 0.002 0.000 0.993 74 E HN 0.161 nan 8.360 nan 0.000 0.482 75 L N 0.237 121.461 121.223 0.002 0.000 3.548 75 L HA -0.235 4.108 4.340 0.006 0.000 0.443 75 L C -0.474 176.397 176.870 0.002 0.000 1.286 75 L CA 0.402 55.243 54.840 0.002 0.000 0.863 75 L CB -1.895 40.165 42.059 0.002 0.000 1.734 75 L HN 0.090 nan 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