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 2uua_1_T DATA FIRST_RESID 8 DATA SEQUENCE RNLSALKRHR QSLKRRLRNK AKKSAIKTLS KKAIQLAQEG KAEEALKIMR DATA SEQUENCE KAESLIDKAA KGSTLHKNAA ARRKSRLMRK VRQLLEAAGA PLIGGGLSA 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 8 R HA 0.000 nan 4.340 nan 0.000 0.208 8 R C 0.000 176.298 176.300 -0.003 0.000 0.893 8 R CA 0.000 56.098 56.100 -0.003 0.000 0.921 8 R CB 0.000 30.297 30.300 -0.005 0.000 0.687 9 N N 0.659 119.357 118.700 -0.004 0.000 2.556 9 N HA -0.169 4.571 4.740 0.000 0.000 0.276 9 N C -1.805 173.704 175.510 -0.001 0.000 1.259 9 N CA 0.092 53.140 53.050 -0.003 0.000 0.654 9 N CB -0.243 38.242 38.487 -0.003 0.000 0.889 9 N HN 0.360 nan 8.380 nan 0.000 0.547 10 L N 2.744 123.967 121.223 0.001 0.000 2.335 10 L HA 0.565 4.905 4.340 0.000 0.000 0.268 10 L C 0.972 177.846 176.870 0.007 0.000 1.037 10 L CA 0.034 54.876 54.840 0.004 0.000 0.895 10 L CB 0.559 42.622 42.059 0.006 0.000 1.266 10 L HN 0.399 nan 8.230 nan 0.000 0.439 11 S N 3.147 118.851 115.700 0.006 0.000 2.461 11 S HA -0.172 4.298 4.470 0.000 0.000 0.249 11 S C 1.390 175.998 174.600 0.014 0.000 1.012 11 S CA 1.388 59.593 58.200 0.008 0.000 0.982 11 S CB -0.287 62.917 63.200 0.007 0.000 0.764 11 S HN 0.836 nan 8.310 nan 0.000 0.506 12 A N 0.845 123.674 122.820 0.015 0.000 2.916 12 A HA 0.360 4.680 4.320 0.000 0.000 0.254 12 A C 0.764 178.367 177.584 0.031 0.000 1.544 12 A CA -0.191 51.858 52.037 0.020 0.000 1.224 12 A CB -0.608 18.402 19.000 0.016 0.000 1.012 12 A HN 0.393 nan 8.150 nan 0.000 0.636 13 L N -2.944 118.301 121.223 0.035 0.000 2.906 13 L HA 0.382 4.722 4.340 0.000 0.000 0.255 13 L C 1.385 178.299 176.870 0.074 0.000 1.166 13 L CA 0.371 55.245 54.840 0.056 0.000 0.977 13 L CB -0.833 41.240 42.059 0.024 0.000 1.313 13 L HN 0.317 nan 8.230 nan 0.000 0.549 14 K N 0.564 120.994 120.400 0.050 0.000 2.148 14 K HA -0.051 4.269 4.320 0.000 0.000 0.204 14 K C 1.989 178.623 176.600 0.056 0.000 1.050 14 K CA 0.676 56.991 56.287 0.045 0.000 0.942 14 K CB 0.145 32.662 32.500 0.028 0.000 0.724 14 K HN 0.176 nan 8.250 nan 0.000 0.446 15 R N 0.186 120.718 120.500 0.053 0.000 2.096 15 R HA -0.149 4.191 4.340 0.000 0.000 0.235 15 R C 2.263 178.588 176.300 0.043 0.000 1.127 15 R CA 1.198 57.319 56.100 0.036 0.000 0.968 15 R CB -0.819 29.497 30.300 0.027 0.000 0.861 15 R HN 0.477 nan 8.270 nan 0.000 0.440 16 H N 1.379 120.451 119.070 0.002 0.000 2.326 16 H HA -0.016 4.540 4.556 -0.000 0.000 0.301 16 H C 1.879 177.208 175.328 0.003 0.000 1.081 16 H CA 1.632 57.681 56.048 0.002 0.000 1.334 16 H CB 0.246 30.009 29.762 0.002 0.000 1.385 16 H HN 0.092 nan 8.280 nan 0.000 0.504 17 R N 0.352 120.979 120.500 0.211 0.000 2.094 17 R HA -0.179 4.161 4.340 0.000 0.000 0.239 17 R C 2.693 179.028 176.300 0.058 0.000 1.137 17 R CA 1.985 58.168 56.100 0.138 0.000 0.943 17 R CB -0.300 30.048 30.300 0.079 0.000 0.850 17 R HN 0.521 nan 8.270 nan 0.000 0.433 18 Q N 0.494 120.312 119.800 0.031 0.000 2.061 18 Q HA -0.183 4.157 4.340 0.000 0.000 0.204 18 Q C 2.391 178.378 176.000 -0.023 0.000 0.984 18 Q CA 1.973 57.779 55.803 0.005 0.000 0.846 18 Q CB -0.277 28.464 28.738 0.004 0.000 0.902 18 Q HN 0.444 nan 8.270 nan 0.000 0.421 19 S N 1.295 116.958 115.700 -0.063 0.000 2.365 19 S HA -0.199 4.271 4.470 0.000 0.000 0.225 19 S C 2.018 176.564 174.600 -0.090 0.000 1.039 19 S CA 1.223 59.360 58.200 -0.104 0.000 1.033 19 S CB -0.775 62.302 63.200 -0.205 0.000 0.887 19 S HN 0.315 nan 8.310 nan 0.000 0.447 20 L N 1.093 122.265 121.223 -0.086 0.000 2.012 20 L HA -0.146 4.194 4.340 0.000 0.000 0.210 20 L C 2.894 179.758 176.870 -0.011 0.000 1.073 20 L CA 1.907 56.728 54.840 -0.032 0.000 0.748 20 L CB -0.666 41.411 42.059 0.031 0.000 0.891 20 L HN 0.379 nan 8.230 nan 0.000 0.431 21 K N -0.025 120.373 120.400 -0.002 0.000 2.026 21 K HA -0.166 4.154 4.320 0.000 0.000 0.208 21 K C 2.252 178.848 176.600 -0.006 0.000 1.048 21 K CA 1.324 57.612 56.287 0.001 0.000 0.929 21 K CB -0.178 32.325 32.500 0.005 0.000 0.713 21 K HN 0.231 nan 8.250 nan 0.000 0.439 22 R N 0.660 121.153 120.500 -0.012 0.000 2.080 22 R HA -0.166 4.174 4.340 0.000 0.000 0.236 22 R C 2.492 178.784 176.300 -0.015 0.000 1.137 22 R CA 1.764 57.856 56.100 -0.013 0.000 0.943 22 R CB -0.376 29.914 30.300 -0.016 0.000 0.846 22 R HN 0.193 nan 8.270 nan 0.000 0.431 23 R N 0.886 121.372 120.500 -0.023 0.000 2.112 23 R HA -0.228 4.112 4.340 0.000 0.000 0.242 23 R C 2.217 178.510 176.300 -0.012 0.000 1.137 23 R CA 1.941 58.028 56.100 -0.021 0.000 0.944 23 R CB -0.483 29.799 30.300 -0.031 0.000 0.857 23 R HN 0.180 nan 8.270 nan 0.000 0.435 24 L N 1.190 122.408 121.223 -0.009 0.000 2.046 24 L HA -0.119 4.221 4.340 0.000 0.000 0.208 24 L C 2.535 179.403 176.870 -0.005 0.000 1.077 24 L CA 1.812 56.649 54.840 -0.004 0.000 0.747 24 L CB -0.614 41.444 42.059 -0.000 0.000 0.896 24 L HN 0.179 nan 8.230 nan 0.000 0.432 25 R N -0.682 119.815 120.500 -0.006 0.000 2.105 25 R HA -0.168 4.172 4.340 0.000 0.000 0.239 25 R C 2.055 178.350 176.300 -0.008 0.000 1.135 25 R CA 1.550 57.646 56.100 -0.006 0.000 0.967 25 R CB -0.160 30.136 30.300 -0.006 0.000 0.861 25 R HN 0.520 nan 8.270 nan 0.000 0.442 26 N N 0.803 119.498 118.700 -0.008 0.000 2.051 26 N HA -0.198 4.542 4.740 0.000 0.000 0.192 26 N C 1.583 177.088 175.510 -0.008 0.000 1.049 26 N CA 1.227 54.272 53.050 -0.008 0.000 0.845 26 N CB -0.392 38.091 38.487 -0.007 0.000 1.031 26 N HN 0.210 nan 8.380 nan 0.000 0.425 27 K N 1.076 121.472 120.400 -0.007 0.000 2.097 27 K HA -0.228 4.092 4.320 0.000 0.000 0.214 27 K C 1.900 178.497 176.600 -0.005 0.000 1.052 27 K CA 1.868 58.152 56.287 -0.005 0.000 0.932 27 K CB -0.184 32.313 32.500 -0.004 0.000 0.716 27 K HN 0.146 nan 8.250 nan 0.000 0.455 28 A N 1.185 124.001 122.820 -0.006 0.000 1.858 28 A HA -0.193 4.127 4.320 0.000 0.000 0.216 28 A C 1.969 179.548 177.584 -0.008 0.000 1.190 28 A CA 1.995 54.028 52.037 -0.006 0.000 0.617 28 A CB -0.483 18.514 19.000 -0.006 0.000 0.827 28 A HN 0.413 nan 8.150 nan 0.000 0.443 29 K N -0.174 120.220 120.400 -0.010 0.000 2.063 29 K HA -0.148 4.172 4.320 0.000 0.000 0.208 29 K C 2.092 178.685 176.600 -0.012 0.000 1.048 29 K CA 1.473 57.752 56.287 -0.013 0.000 0.928 29 K CB -0.162 32.327 32.500 -0.018 0.000 0.713 29 K HN 0.350 nan 8.250 nan 0.000 0.442 30 K N 0.684 121.078 120.400 -0.010 0.000 2.026 30 K HA -0.081 4.239 4.320 0.000 0.000 0.208 30 K C 2.337 178.933 176.600 -0.006 0.000 1.048 30 K CA 1.436 57.719 56.287 -0.008 0.000 0.929 30 K CB -0.283 32.214 32.500 -0.006 0.000 0.713 30 K HN 0.043 nan 8.250 nan 0.000 0.439 31 S N 1.539 117.235 115.700 -0.005 0.000 2.365 31 S HA -0.232 4.238 4.470 0.000 0.000 0.225 31 S C 2.221 176.818 174.600 -0.005 0.000 1.039 31 S CA 1.516 59.713 58.200 -0.004 0.000 1.033 31 S CB -0.463 62.735 63.200 -0.004 0.000 0.887 31 S HN 0.466 nan 8.310 nan 0.000 0.447 32 A N 2.164 124.980 122.820 -0.006 0.000 1.849 32 A HA -0.142 4.178 4.320 0.000 0.000 0.217 32 A C 2.070 179.650 177.584 -0.007 0.000 1.202 32 A CA 1.749 53.783 52.037 -0.006 0.000 0.629 32 A CB -1.104 17.891 19.000 -0.008 0.000 0.834 32 A HN 0.453 nan 8.150 nan 0.000 0.447 33 I N -0.337 120.228 120.570 -0.008 0.000 2.093 33 I HA -0.439 3.731 4.170 0.000 0.000 0.239 33 I C 2.550 178.663 176.117 -0.006 0.000 1.026 33 I CA 2.467 63.763 61.300 -0.008 0.000 1.295 33 I CB -0.725 37.270 38.000 -0.009 0.000 1.007 33 I HN 0.405 nan 8.210 nan 0.000 0.401 34 K N 0.364 120.761 120.400 -0.005 0.000 1.987 34 K HA -0.198 4.122 4.320 0.000 0.000 0.216 34 K C 2.039 178.637 176.600 -0.003 0.000 1.051 34 K CA 2.400 58.685 56.287 -0.003 0.000 0.942 34 K CB -0.682 31.816 32.500 -0.003 0.000 0.722 34 K HN 0.356 nan 8.250 nan 0.000 0.444 35 T N 2.100 116.652 114.554 -0.003 0.000 2.737 35 T HA -0.155 4.195 4.350 0.000 0.000 0.269 35 T C 1.849 176.547 174.700 -0.003 0.000 1.040 35 T CA 1.288 63.386 62.100 -0.003 0.000 1.142 35 T CB -0.218 68.649 68.868 -0.003 0.000 0.861 35 T HN 0.133 nan 8.240 nan 0.000 0.456 36 L N 0.416 121.637 121.223 -0.004 0.000 2.131 36 L HA -0.021 4.319 4.340 0.000 0.000 0.206 36 L C 2.897 179.765 176.870 -0.003 0.000 1.087 36 L CA 0.780 55.618 54.840 -0.004 0.000 0.767 36 L CB -0.647 41.409 42.059 -0.005 0.000 0.917 36 L HN 0.226 nan 8.230 nan 0.000 0.441 37 S N 0.403 116.101 115.700 -0.003 0.000 2.353 37 S HA -0.209 4.261 4.470 0.000 0.000 0.222 37 S C 1.925 176.523 174.600 -0.002 0.000 1.035 37 S CA 1.510 59.708 58.200 -0.003 0.000 1.025 37 S CB -0.158 63.040 63.200 -0.003 0.000 0.902 37 S HN 0.349 nan 8.310 nan 0.000 0.440 38 K N 1.257 121.656 120.400 -0.002 0.000 2.001 38 K HA -0.180 4.140 4.320 0.000 0.000 0.214 38 K C 2.241 178.840 176.600 -0.002 0.000 1.050 38 K CA 1.507 57.793 56.287 -0.002 0.000 0.934 38 K CB -0.257 32.242 32.500 -0.002 0.000 0.718 38 K HN 0.211 nan 8.250 nan 0.000 0.443 39 K N 0.696 121.095 120.400 -0.002 0.000 2.089 39 K HA -0.259 4.061 4.320 0.000 0.000 0.210 39 K C 2.124 178.723 176.600 -0.002 0.000 1.048 39 K CA 1.652 57.938 56.287 -0.002 0.000 0.926 39 K CB -0.180 32.319 32.500 -0.002 0.000 0.714 39 K HN 0.238 nan 8.250 nan 0.000 0.448 40 A N 1.805 124.623 122.820 -0.002 0.000 1.841 40 A HA -0.139 4.181 4.320 0.000 0.000 0.214 40 A C 2.119 179.703 177.584 -0.002 0.000 1.195 40 A CA 1.698 53.734 52.037 -0.002 0.000 0.611 40 A CB -0.856 18.143 19.000 -0.002 0.000 0.835 40 A HN 0.549 nan 8.150 nan 0.000 0.443 41 I N -2.997 117.572 120.570 -0.001 0.000 2.423 41 I HA -0.263 3.907 4.170 0.000 0.000 0.254 41 I C 2.201 178.317 176.117 -0.001 0.000 1.151 41 I CA 1.876 63.176 61.300 -0.001 0.000 1.421 41 I CB -0.802 37.198 38.000 -0.001 0.000 1.079 41 I HN 0.221 nan 8.210 nan 0.000 0.431 42 Q N 1.849 121.649 119.800 -0.001 0.000 1.990 42 Q HA -0.064 4.276 4.340 0.000 0.000 0.200 42 Q C 2.437 178.437 176.000 -0.001 0.000 0.980 42 Q CA 1.863 57.665 55.803 -0.001 0.000 0.832 42 Q CB -0.481 28.256 28.738 -0.001 0.000 0.897 42 Q HN 0.648 nan 8.270 nan 0.000 0.427 43 L N -0.109 121.114 121.223 -0.001 0.000 2.131 43 L HA -0.127 4.213 4.340 0.000 0.000 0.210 43 L C 2.395 179.264 176.870 -0.001 0.000 1.092 43 L CA 1.015 55.854 54.840 -0.001 0.000 0.759 43 L CB -0.702 41.357 42.059 -0.001 0.000 0.903 43 L HN 0.090 nan 8.230 nan 0.000 0.435 44 A N -0.409 122.410 122.820 -0.001 0.000 1.930 44 A HA -0.215 4.105 4.320 0.000 0.000 0.217 44 A C 2.301 179.885 177.584 -0.001 0.000 1.175 44 A CA 1.309 53.346 52.037 -0.001 0.000 0.627 44 A CB -0.470 18.530 19.000 -0.001 0.000 0.815 44 A HN 0.434 nan 8.150 nan 0.000 0.443 45 Q N 0.053 119.853 119.800 -0.001 0.000 2.472 45 Q HA -0.059 4.281 4.340 0.000 0.000 0.208 45 Q C 0.392 176.391 176.000 -0.001 0.000 0.958 45 Q CA 1.034 56.836 55.803 -0.001 0.000 0.932 45 Q CB -0.018 28.720 28.738 -0.001 0.000 1.007 45 Q HN 0.780 nan 8.270 nan 0.000 0.508 46 E N -1.421 118.778 120.200 -0.001 0.000 2.548 46 E HA 0.200 4.550 4.350 0.000 0.000 0.206 46 E C 0.538 177.138 176.600 -0.001 0.000 1.005 46 E CA 0.237 56.636 56.400 -0.001 0.000 0.951 46 E CB 0.693 30.393 29.700 -0.001 0.000 1.035 46 E HN 0.493 nan 8.360 nan 0.000 0.470 47 G N 2.158 110.958 108.800 -0.001 0.000 2.184 47 G HA2 -0.345 3.615 3.960 0.000 0.000 0.264 47 G HA3 -0.345 3.615 3.960 0.000 0.000 0.264 47 G C 0.609 175.509 174.900 -0.001 0.000 0.975 47 G CA 0.344 45.444 45.100 -0.001 0.000 0.642 47 G HN 0.104 nan 8.290 nan 0.000 0.536 48 K N 1.541 121.941 120.400 -0.001 0.000 2.686 48 K HA 0.658 4.978 4.320 0.000 0.000 0.244 48 K C 1.876 178.476 176.600 -0.001 0.000 1.262 48 K CA 0.766 57.052 56.287 -0.001 0.000 1.199 48 K CB -0.411 32.089 32.500 -0.001 0.000 1.428 48 K HN 0.550 nan 8.250 nan 0.000 0.247 49 A N 1.170 123.990 122.820 -0.001 0.000 1.859 49 A HA -0.342 3.978 4.320 0.000 0.000 0.218 49 A C 2.104 179.688 177.584 -0.001 0.000 1.242 49 A CA 2.106 54.142 52.037 -0.001 0.000 0.661 49 A CB -0.638 18.361 19.000 -0.001 0.000 0.842 49 A HN 0.716 nan 8.150 nan 0.000 0.455 50 E N -0.861 119.338 120.200 -0.001 0.000 2.086 50 E HA -0.326 4.024 4.350 0.000 0.000 0.200 50 E C 2.025 178.624 176.600 -0.001 0.000 1.012 50 E CA 1.932 58.332 56.400 -0.001 0.000 0.812 50 E CB -0.152 29.547 29.700 -0.001 0.000 0.743 50 E HN 0.669 nan 8.360 nan 0.000 0.453 51 E N 0.046 120.245 120.200 -0.001 0.000 2.028 51 E HA -0.138 4.212 4.350 0.000 0.000 0.191 51 E C 1.798 178.397 176.600 -0.002 0.000 0.988 51 E CA 1.541 57.940 56.400 -0.001 0.000 0.799 51 E CB -0.351 29.348 29.700 -0.001 0.000 0.755 51 E HN 0.339 nan 8.360 nan 0.000 0.447 52 A N 0.457 123.276 122.820 -0.001 0.000 1.933 52 A HA -0.122 4.198 4.320 0.000 0.000 0.218 52 A C 2.271 179.854 177.584 -0.002 0.000 1.175 52 A CA 1.392 53.428 52.037 -0.002 0.000 0.628 52 A CB -0.686 18.314 19.000 -0.001 0.000 0.814 52 A HN 0.336 nan 8.150 nan 0.000 0.444 53 L N -0.691 120.531 121.223 -0.002 0.000 2.027 53 L HA -0.186 4.154 4.340 0.000 0.000 0.206 53 L C 2.580 179.448 176.870 -0.002 0.000 1.074 53 L CA 1.833 56.672 54.840 -0.002 0.000 0.745 53 L CB -0.571 41.487 42.059 -0.002 0.000 0.898 53 L HN 0.478 nan 8.230 nan 0.000 0.433 54 K N 1.144 121.543 120.400 -0.002 0.000 2.015 54 K HA -0.251 4.069 4.320 0.000 0.000 0.216 54 K C 2.071 178.669 176.600 -0.003 0.000 1.052 54 K CA 1.991 58.277 56.287 -0.002 0.000 0.937 54 K CB -0.232 32.267 32.500 -0.002 0.000 0.719 54 K HN 0.210 nan 8.250 nan 0.000 0.446 55 I N 0.807 121.376 120.570 -0.003 0.000 2.226 55 I HA -0.292 3.878 4.170 0.000 0.000 0.245 55 I C 2.731 178.846 176.117 -0.003 0.000 1.100 55 I CA 1.045 62.343 61.300 -0.003 0.000 1.374 55 I CB -0.279 37.719 38.000 -0.003 0.000 1.057 55 I HN 0.445 nan 8.210 nan 0.000 0.413 56 M N 0.919 120.518 119.600 -0.003 0.000 2.088 56 M HA -0.311 4.169 4.480 0.000 0.000 0.256 56 M C 2.487 178.785 176.300 -0.004 0.000 1.071 56 M CA 2.140 57.438 55.300 -0.003 0.000 1.097 56 M CB -0.289 32.309 32.600 -0.002 0.000 1.315 56 M HN 0.097 nan 8.290 nan 0.000 0.406 57 R N 0.383 120.881 120.500 -0.004 0.000 2.091 57 R HA -0.123 4.217 4.340 0.000 0.000 0.238 57 R C 2.158 178.454 176.300 -0.005 0.000 1.136 57 R CA 1.661 57.759 56.100 -0.004 0.000 0.959 57 R CB -0.508 29.789 30.300 -0.004 0.000 0.856 57 R HN 0.454 nan 8.270 nan 0.000 0.437 58 K N 0.249 120.646 120.400 -0.005 0.000 1.987 58 K HA -0.142 4.178 4.320 0.000 0.000 0.216 58 K C 2.243 178.839 176.600 -0.007 0.000 1.051 58 K CA 1.616 57.899 56.287 -0.006 0.000 0.942 58 K CB -0.468 32.029 32.500 -0.006 0.000 0.722 58 K HN 0.225 nan 8.250 nan 0.000 0.444 59 A N 1.787 124.603 122.820 -0.007 0.000 1.903 59 A HA -0.312 4.008 4.320 0.000 0.000 0.219 59 A C 2.156 179.735 177.584 -0.008 0.000 1.191 59 A CA 2.201 54.234 52.037 -0.007 0.000 0.638 59 A CB -0.725 18.271 19.000 -0.006 0.000 0.823 59 A HN 0.525 nan 8.150 nan 0.000 0.451 60 E N -0.586 119.610 120.200 -0.007 0.000 2.033 60 E HA -0.227 4.123 4.350 0.000 0.000 0.199 60 E C 2.283 178.876 176.600 -0.011 0.000 1.011 60 E CA 1.596 57.992 56.400 -0.008 0.000 0.815 60 E CB -0.296 29.401 29.700 -0.006 0.000 0.755 60 E HN 0.558 nan 8.360 nan 0.000 0.451 61 S N 0.107 115.800 115.700 -0.011 0.000 2.369 61 S HA -0.210 4.260 4.470 0.000 0.000 0.225 61 S C 2.099 176.688 174.600 -0.017 0.000 1.043 61 S CA 1.568 59.761 58.200 -0.013 0.000 1.074 61 S CB -0.503 62.691 63.200 -0.011 0.000 0.962 61 S HN 0.399 nan 8.310 nan 0.000 0.433 62 L N 0.647 121.860 121.223 -0.016 0.000 2.129 62 L HA -0.134 4.206 4.340 0.000 0.000 0.212 62 L C 2.230 179.086 176.870 -0.024 0.000 1.087 62 L CA 1.343 56.172 54.840 -0.019 0.000 0.757 62 L CB -0.350 41.700 42.059 -0.015 0.000 0.896 62 L HN 0.451 nan 8.230 nan 0.000 0.434 63 I N -0.863 119.694 120.570 -0.021 0.000 2.133 63 I HA -0.297 3.873 4.170 0.000 0.000 0.238 63 I C 2.106 178.202 176.117 -0.034 0.000 1.074 63 I CA 1.328 62.614 61.300 -0.023 0.000 1.342 63 I CB -0.492 37.499 38.000 -0.015 0.000 1.053 63 I HN 0.241 nan 8.210 nan 0.000 0.404 64 D N 1.085 121.467 120.400 -0.029 0.000 2.149 64 D HA -0.196 4.444 4.640 0.000 0.000 0.198 64 D C 2.138 178.403 176.300 -0.059 0.000 0.990 64 D CA 1.371 55.349 54.000 -0.037 0.000 0.839 64 D CB -0.078 40.708 40.800 -0.023 0.000 0.948 64 D HN 0.333 nan 8.370 nan 0.000 0.460 65 K N 0.561 120.930 120.400 -0.052 0.000 2.057 65 K HA -0.057 4.263 4.320 0.000 0.000 0.206 65 K C 2.175 178.723 176.600 -0.088 0.000 1.050 65 K CA 0.965 57.215 56.287 -0.061 0.000 0.935 65 K CB -0.032 32.444 32.500 -0.042 0.000 0.715 65 K HN -0.009 nan 8.250 nan 0.000 0.439 66 A N 1.338 124.112 122.820 -0.076 0.000 1.940 66 A HA -0.146 4.174 4.320 0.000 0.000 0.219 66 A C 2.283 179.776 177.584 -0.152 0.000 1.176 66 A CA 1.918 53.904 52.037 -0.085 0.000 0.631 66 A CB -0.673 18.296 19.000 -0.053 0.000 0.814 66 A HN 0.348 nan 8.150 nan 0.000 0.446 67 A N -0.423 122.297 122.820 -0.167 0.000 2.121 67 A HA -0.065 4.255 4.320 0.000 0.000 0.218 67 A C 1.961 179.146 177.584 -0.664 0.000 1.154 67 A CA 1.342 53.207 52.037 -0.286 0.000 0.679 67 A CB -0.363 18.567 19.000 -0.117 0.000 0.795 67 A HN 0.545 nan 8.150 nan 0.000 0.458 68 K N -0.305 119.856 120.400 -0.398 0.000 2.103 68 K HA -0.083 4.237 4.320 0.000 0.000 0.207 68 K C 1.243 177.570 176.600 -0.454 0.000 1.048 68 K CA 1.126 57.212 56.287 -0.335 0.000 0.930 68 K CB -0.168 32.248 32.500 -0.140 0.000 0.716 68 K HN 0.481 nan 8.250 nan 0.000 0.444 69 G N -0.753 107.802 108.800 -0.408 0.000 3.075 69 G HA2 0.166 4.126 3.960 0.000 0.000 0.253 69 G HA3 0.166 4.126 3.960 0.000 0.000 0.253 69 G C 0.447 175.356 174.900 0.015 0.000 1.353 69 G CA -0.511 44.513 45.100 -0.127 0.000 1.051 69 G HN -0.052 nan 8.290 nan 0.000 0.553 70 S N -0.408 115.387 115.700 0.160 0.000 2.440 70 S HA -0.139 4.331 4.470 0.000 0.000 0.238 70 S C 2.494 177.141 174.600 0.079 0.000 1.010 70 S CA 1.793 60.087 58.200 0.157 0.000 0.972 70 S CB -0.429 62.821 63.200 0.083 0.000 0.774 70 S HN 0.644 nan 8.310 nan 0.000 0.501 71 T N 1.913 116.477 114.554 0.016 0.000 2.536 71 T HA -0.181 4.169 4.350 0.000 0.000 0.263 71 T C 1.409 176.115 174.700 0.009 0.000 1.115 71 T CA 1.827 63.926 62.100 -0.002 0.000 1.180 71 T CB -0.265 68.586 68.868 -0.029 0.000 0.864 71 T HN 0.417 nan 8.240 nan 0.000 0.419 72 L N -0.230 120.991 121.223 -0.003 0.000 3.298 72 L HA 0.372 4.712 4.340 0.000 0.000 0.296 72 L C 0.134 177.032 176.870 0.047 0.000 1.237 72 L CA -0.275 54.572 54.840 0.013 0.000 1.038 72 L CB 0.060 42.113 42.059 -0.010 0.000 1.423 72 L HN 0.173 nan 8.230 nan 0.000 0.605 73 H N 2.456 121.523 119.070 -0.004 0.000 3.174 73 H HA 0.051 4.607 4.556 0.000 0.000 0.323 73 H C 0.209 175.535 175.328 -0.004 0.000 1.022 73 H CA 1.514 57.560 56.048 -0.004 0.000 1.322 73 H CB 0.514 30.273 29.762 -0.004 0.000 1.229 73 H HN 0.248 nan 8.280 nan 0.000 0.597 74 K N 0.661 121.206 120.400 0.242 0.000 9.953 74 K HA -0.136 4.184 4.320 0.000 0.000 1.102 74 K C 0.957 177.597 176.600 0.068 0.000 1.440 74 K CA 0.259 56.612 56.287 0.110 0.000 0.822 74 K CB -1.054 31.484 32.500 0.063 0.000 1.473 74 K HN 0.625 nan 8.250 nan 0.000 0.467 75 N N 0.912 119.636 118.700 0.040 0.000 2.463 75 N HA 0.035 4.775 4.740 0.000 0.000 0.181 75 N C 1.397 176.921 175.510 0.022 0.000 1.078 75 N CA 1.083 54.148 53.050 0.026 0.000 0.902 75 N CB -0.204 38.293 38.487 0.016 0.000 0.970 75 N HN 0.517 nan 8.380 nan 0.000 0.451 76 A N 1.375 124.212 122.820 0.027 0.000 1.902 76 A HA -0.015 4.305 4.320 0.000 0.000 0.217 76 A C 2.409 180.002 177.584 0.016 0.000 1.181 76 A CA 1.842 53.891 52.037 0.021 0.000 0.623 76 A CB -0.828 18.188 19.000 0.026 0.000 0.818 76 A HN 0.303 nan 8.150 nan 0.000 0.443 77 A N 0.006 122.837 122.820 0.019 0.000 1.851 77 A HA 0.084 4.404 4.320 0.000 0.000 0.216 77 A C 2.583 180.172 177.584 0.007 0.000 1.195 77 A CA 2.627 54.669 52.037 0.008 0.000 0.622 77 A CB -1.353 17.650 19.000 0.005 0.000 0.831 77 A HN 1.236 nan 8.150 nan 0.000 0.444 78 A N -0.489 122.338 122.820 0.012 0.000 1.903 78 A HA -0.288 4.032 4.320 0.000 0.000 0.219 78 A C 2.263 179.851 177.584 0.006 0.000 1.191 78 A CA 2.313 54.355 52.037 0.009 0.000 0.638 78 A CB -0.622 18.385 19.000 0.012 0.000 0.823 78 A HN 0.582 nan 8.150 nan 0.000 0.451 79 R N -0.804 119.701 120.500 0.007 0.000 2.080 79 R HA -0.168 4.172 4.340 0.000 0.000 0.236 79 R C 2.568 178.870 176.300 0.003 0.000 1.137 79 R CA 1.719 57.822 56.100 0.005 0.000 0.943 79 R CB -0.248 30.056 30.300 0.006 0.000 0.846 79 R HN 0.517 nan 8.270 nan 0.000 0.431 80 R N 0.698 121.200 120.500 0.003 0.000 2.094 80 R HA -0.186 4.154 4.340 0.000 0.000 0.239 80 R C 2.282 178.582 176.300 -0.000 0.000 1.137 80 R CA 1.914 58.015 56.100 0.001 0.000 0.943 80 R CB -0.494 29.805 30.300 -0.001 0.000 0.850 80 R HN 0.309 nan 8.270 nan 0.000 0.433 81 K N 0.395 120.795 120.400 -0.000 0.000 2.009 81 K HA -0.143 4.177 4.320 0.000 0.000 0.210 81 K C 2.399 178.999 176.600 0.000 0.000 1.049 81 K CA 1.732 58.019 56.287 -0.001 0.000 0.929 81 K CB -0.349 32.150 32.500 -0.001 0.000 0.714 81 K HN 0.049 nan 8.250 nan 0.000 0.440 82 S N 0.784 116.485 115.700 0.001 0.000 2.392 82 S HA -0.212 4.258 4.470 0.000 0.000 0.225 82 S C 1.912 176.513 174.600 0.001 0.000 1.041 82 S CA 1.538 59.738 58.200 0.001 0.000 1.100 82 S CB -0.186 63.015 63.200 0.002 0.000 1.029 82 S HN 0.230 nan 8.310 nan 0.000 0.424 83 R N 0.354 120.854 120.500 0.001 0.000 2.154 83 R HA -0.112 4.228 4.340 0.000 0.000 0.248 83 R C 2.399 178.699 176.300 0.000 0.000 1.155 83 R CA 1.576 57.676 56.100 0.001 0.000 0.979 83 R CB -0.575 29.726 30.300 0.001 0.000 0.869 83 R HN 0.461 nan 8.270 nan 0.000 0.452 84 L N 0.258 121.481 121.223 -0.000 0.000 2.049 84 L HA -0.061 4.279 4.340 0.000 0.000 0.203 84 L C 2.205 179.074 176.870 -0.001 0.000 1.074 84 L CA 1.126 55.966 54.840 -0.001 0.000 0.749 84 L CB -0.046 42.012 42.059 -0.002 0.000 0.907 84 L HN 0.220 nan 8.230 nan 0.000 0.439 85 M N -0.876 118.723 119.600 -0.001 0.000 2.539 85 M HA -0.207 4.273 4.480 0.000 0.000 0.261 85 M C 2.017 178.317 176.300 -0.000 0.000 1.069 85 M CA 1.034 56.334 55.300 -0.001 0.000 1.081 85 M CB -0.250 32.349 32.600 -0.000 0.000 1.412 85 M HN 0.182 nan 8.290 nan 0.000 0.482 86 R N 0.879 121.379 120.500 -0.000 0.000 2.054 86 R HA 0.009 4.349 4.340 0.000 0.000 0.223 86 R C 1.990 178.290 176.300 -0.000 0.000 1.176 86 R CA 1.473 57.572 56.100 0.000 0.000 0.934 86 R CB -0.128 30.172 30.300 0.000 0.000 0.828 86 R HN 0.066 nan 8.270 nan 0.000 0.441 87 K N -0.359 120.041 120.400 -0.000 0.000 2.059 87 K HA -0.199 4.121 4.320 0.000 0.000 0.212 87 K C 1.939 178.539 176.600 -0.000 0.000 1.050 87 K CA 2.006 58.292 56.287 -0.000 0.000 0.927 87 K CB -0.348 32.152 32.500 -0.000 0.000 0.714 87 K HN 0.029 nan 8.250 nan 0.000 0.447 88 V N 0.960 120.874 119.914 -0.001 0.000 2.237 88 V HA -0.272 3.848 4.120 0.000 0.000 0.245 88 V C 2.408 178.502 176.094 -0.001 0.000 1.046 88 V CA 1.931 64.231 62.300 -0.001 0.000 1.007 88 V CB -0.521 31.302 31.823 -0.001 0.000 0.638 88 V HN 0.359 nan 8.190 nan 0.000 0.445 89 R N -0.558 119.942 120.500 -0.001 0.000 2.127 89 R HA -0.238 4.102 4.340 0.000 0.000 0.238 89 R C 2.333 178.633 176.300 -0.000 0.000 1.134 89 R CA 1.967 58.067 56.100 -0.000 0.000 0.975 89 R CB -0.112 30.188 30.300 -0.000 0.000 0.865 89 R HN 0.568 nan 8.270 nan 0.000 0.447 90 Q N 0.298 120.097 119.800 -0.000 0.000 1.990 90 Q HA -0.072 4.268 4.340 0.000 0.000 0.200 90 Q C 2.211 178.211 176.000 -0.000 0.000 0.980 90 Q CA 1.662 57.465 55.803 -0.000 0.000 0.832 90 Q CB -0.128 28.610 28.738 -0.000 0.000 0.897 90 Q HN 0.302 nan 8.270 nan 0.000 0.427 91 L N 0.190 121.413 121.223 -0.000 0.000 2.089 91 L HA -0.257 4.083 4.340 0.000 0.000 0.213 91 L C 2.173 179.043 176.870 -0.000 0.000 1.079 91 L CA 1.003 55.843 54.840 -0.000 0.000 0.758 91 L CB -0.432 41.627 42.059 -0.000 0.000 0.891 91 L HN 0.302 nan 8.230 nan 0.000 0.433 92 L N -0.962 120.261 121.223 -0.000 0.000 2.109 92 L HA -0.145 4.195 4.340 0.000 0.000 0.207 92 L C 2.458 179.328 176.870 -0.000 0.000 1.086 92 L CA 1.016 55.856 54.840 -0.000 0.000 0.760 92 L CB -0.408 41.650 42.059 -0.001 0.000 0.910 92 L HN 0.304 nan 8.230 nan 0.000 0.437 93 E N 0.546 120.746 120.200 -0.000 0.000 2.150 93 E HA -0.143 4.207 4.350 0.000 0.000 0.193 93 E C 1.650 178.250 176.600 -0.000 0.000 0.985 93 E CA 0.861 57.261 56.400 -0.000 0.000 0.814 93 E CB -0.079 29.621 29.700 -0.000 0.000 0.752 93 E HN 0.408 nan 8.360 nan 0.000 0.466 94 A N 0.214 123.033 122.820 -0.000 0.000 2.233 94 A HA 0.342 4.662 4.320 0.000 0.000 0.230 94 A C 0.915 178.499 177.584 -0.000 0.000 1.347 94 A CA 0.930 52.967 52.037 -0.000 0.000 1.087 94 A CB -0.523 18.477 19.000 -0.000 0.000 0.871 94 A HN 0.276 nan 8.150 nan 0.000 0.519 95 A N -2.125 120.694 122.820 -0.000 0.000 3.511 95 A HA 0.432 4.752 4.320 0.000 0.000 0.106 95 A C 0.935 178.518 177.584 -0.000 0.000 1.312 95 A CA 0.382 52.419 52.037 -0.000 0.000 1.300 95 A CB -0.781 18.218 19.000 -0.000 0.000 1.019 95 A HN 1.575 nan 8.150 nan 0.000 0.470 96 G N 0.268 109.068 108.800 -0.000 0.000 2.389 96 G HA2 0.706 4.666 3.960 0.000 0.000 0.328 96 G HA3 0.706 4.666 3.960 0.000 0.000 0.328 96 G C 0.168 175.067 174.900 -0.000 0.000 1.133 96 G CA 0.449 45.549 45.100 -0.000 0.000 0.891 96 G HN 1.655 nan 8.290 nan 0.000 0.485 97 A N 2.993 125.813 122.820 -0.000 0.000 2.498 97 A HA 0.496 4.816 4.320 0.000 0.000 0.239 97 A C -1.656 175.927 177.584 -0.001 0.000 1.068 97 A CA -0.852 51.185 52.037 -0.000 0.000 0.766 97 A CB -0.006 18.994 19.000 -0.000 0.000 1.003 97 A HN 0.520 nan 8.150 nan 0.000 0.497 98 P HA 0.131 nan 4.420 nan 0.000 0.271 98 P C 0.478 177.777 177.300 -0.001 0.000 1.380 98 P CA 0.050 63.150 63.100 -0.001 0.000 0.992 98 P CB 0.242 31.942 31.700 -0.001 0.000 1.230 99 L N 4.474 125.697 121.223 -0.001 0.000 1.982 99 L HA -0.035 4.305 4.340 0.000 0.000 0.206 99 L C 2.460 179.329 176.870 -0.001 0.000 1.078 99 L CA 1.057 55.896 54.840 -0.001 0.000 0.749 99 L CB -0.804 41.255 42.059 -0.001 0.000 0.894 99 L HN 0.216 nan 8.230 nan 0.000 0.436 100 I N 1.002 121.571 120.570 -0.001 0.000 3.241 100 I HA -0.074 4.096 4.170 0.000 0.000 0.280 100 I C 1.382 177.498 176.117 -0.001 0.000 1.320 100 I CA 0.737 62.036 61.300 -0.001 0.000 1.413 100 I CB -0.680 37.319 38.000 -0.001 0.000 1.060 100 I HN 0.555 nan 8.210 nan 0.000 0.500 101 G N 0.981 109.781 108.800 -0.001 0.000 2.225 101 G HA2 -0.401 3.559 3.960 0.000 0.000 0.272 101 G HA3 -0.401 3.559 3.960 0.000 0.000 0.272 101 G C 1.061 175.960 174.900 -0.001 0.000 0.996 101 G CA 0.593 45.692 45.100 -0.001 0.000 0.710 101 G HN 0.730 nan 8.290 nan 0.000 0.522 102 G N 0.040 108.840 108.800 -0.001 0.000 4.004 102 G HA2 0.016 3.976 3.960 0.000 0.000 0.252 102 G HA3 0.016 3.976 3.960 0.000 0.000 0.252 102 G C 1.599 176.498 174.900 -0.002 0.000 0.862 102 G CA 2.474 47.573 45.100 -0.002 0.000 0.721 102 G HN 1.783 nan 8.290 nan 0.000 1.453 103 G N -1.358 107.441 108.800 -0.002 0.000 2.695 103 G HA2 0.440 4.400 3.960 0.000 0.000 0.205 103 G HA3 0.440 4.400 3.960 0.000 0.000 0.205 103 G C 0.595 175.494 174.900 -0.001 0.000 1.068 103 G CA -0.115 44.984 45.100 -0.002 0.000 0.842 103 G HN 0.499 nan 8.290 nan 0.000 0.628 104 L N 2.910 124.133 121.223 -0.001 0.000 2.490 104 L HA 0.275 4.615 4.340 0.000 0.000 0.274 104 L C 1.069 177.939 176.870 -0.001 0.000 1.201 104 L CA -0.243 54.597 54.840 -0.001 0.000 0.869 104 L CB 0.894 42.953 42.059 -0.001 0.000 1.123 104 L HN 0.249 nan 8.230 nan 0.000 0.484 105 S N 2.875 118.575 115.700 -0.000 0.000 2.610 105 S HA 0.624 5.094 4.470 0.000 0.000 0.273 105 S C 0.468 175.068 174.600 -0.000 0.000 1.274 105 S CA -0.469 57.731 58.200 -0.000 0.000 1.023 105 S CB 1.593 64.793 63.200 -0.000 0.000 0.962 105 S HN 0.816 nan 8.310 nan 0.000 0.523 106 A N 0.000 122.820 122.820 -0.000 0.000 2.254 106 A HA 0.000 4.320 4.320 0.000 0.000 0.244 106 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 106 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 106 A HN 0.000 nan 8.150 nan 0.000 0.486