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 1u2w_1_A DATA FIRST_RESID 11 DATA SEQUENCE GYDEEKVNRI QGDLQTVDIS GVSQILKAIA DENRAKITYA LCQDEELCVC DATA SEQUENCE DIANILGVTI ANASHHLRTL YKQGVVNFRX XXXLALYSLG DEHIRQIMMI DATA SEQUENCE ALAHKKEVK 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 11 G HA2 0.000 nan 3.960 nan 0.000 0.244 11 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 11 G C 0.000 174.986 174.900 0.144 0.000 0.946 11 G CA 0.000 45.150 45.100 0.083 0.000 0.502 12 Y N 0.906 121.205 120.300 -0.001 0.000 2.331 12 Y HA 0.472 5.023 4.550 0.000 0.000 0.326 12 Y C -0.370 175.529 175.900 -0.001 0.000 1.020 12 Y CA -0.172 57.927 58.100 -0.001 0.000 1.136 12 Y CB 1.741 40.200 38.460 -0.000 0.000 1.157 12 Y HN 0.625 nan 8.280 nan 0.000 0.444 13 D N 3.850 123.896 120.400 -0.590 0.000 2.708 13 D HA -0.200 4.440 4.640 0.000 0.000 0.236 13 D C 0.842 177.039 176.300 -0.172 0.000 1.146 13 D CA 1.226 54.972 54.000 -0.424 0.000 0.662 13 D CB -0.137 40.358 40.800 -0.509 0.000 1.059 13 D HN 0.749 nan 8.370 nan 0.000 0.428 14 E N -0.111 120.027 120.200 -0.103 0.000 2.204 14 E HA -0.164 4.186 4.350 0.000 0.000 0.194 14 E C 1.868 178.443 176.600 -0.040 0.000 0.989 14 E CA 0.797 57.172 56.400 -0.042 0.000 0.824 14 E CB 0.096 29.784 29.700 -0.019 0.000 0.756 14 E HN 0.726 nan 8.360 nan 0.000 0.477 15 E N 1.266 121.434 120.200 -0.053 0.000 2.046 15 E HA -0.173 4.177 4.350 0.000 0.000 0.190 15 E C 2.114 178.691 176.600 -0.037 0.000 0.982 15 E CA 0.964 57.341 56.400 -0.039 0.000 0.800 15 E CB 0.072 29.748 29.700 -0.041 0.000 0.756 15 E HN 0.042 nan 8.360 nan 0.000 0.449 16 K N 0.359 120.727 120.400 -0.052 0.000 2.057 16 K HA -0.123 4.197 4.320 0.000 0.000 0.207 16 K C 2.089 178.674 176.600 -0.026 0.000 1.049 16 K CA 1.422 57.684 56.287 -0.041 0.000 0.931 16 K CB -0.026 32.442 32.500 -0.053 0.000 0.714 16 K HN 0.038 nan 8.250 nan 0.000 0.440 17 V N 2.294 122.192 119.914 -0.026 0.000 2.332 17 V HA -0.267 3.854 4.120 0.000 0.000 0.248 17 V C 1.943 178.036 176.094 -0.001 0.000 1.055 17 V CA 1.985 64.283 62.300 -0.002 0.000 1.038 17 V CB -0.648 31.184 31.823 0.015 0.000 0.651 17 V HN 0.432 nan 8.190 nan 0.000 0.450 18 N N 0.058 118.754 118.700 -0.007 0.000 2.188 18 N HA -0.151 4.589 4.740 0.000 0.000 0.184 18 N C 1.962 177.469 175.510 -0.006 0.000 1.018 18 N CA 1.331 54.379 53.050 -0.004 0.000 0.858 18 N CB -0.453 38.030 38.487 -0.007 0.000 0.989 18 N HN 0.491 nan 8.380 nan 0.000 0.426 19 R N 1.098 121.592 120.500 -0.010 0.000 2.075 19 R HA 0.036 4.376 4.340 0.000 0.000 0.232 19 R C 2.026 178.322 176.300 -0.007 0.000 1.126 19 R CA 0.889 56.983 56.100 -0.009 0.000 0.963 19 R CB -0.219 30.073 30.300 -0.013 0.000 0.858 19 R HN 0.153 nan 8.270 nan 0.000 0.435 20 I N 0.911 121.478 120.570 -0.005 0.000 2.315 20 I HA -0.254 3.917 4.170 0.000 0.000 0.248 20 I C 2.407 178.523 176.117 -0.001 0.000 1.117 20 I CA 1.240 62.538 61.300 -0.003 0.000 1.404 20 I CB -0.348 37.651 38.000 -0.000 0.000 1.071 20 I HN 0.320 nan 8.210 nan 0.000 0.419 21 Q N 0.774 120.574 119.800 0.001 0.000 2.096 21 Q HA -0.169 4.171 4.340 0.000 0.000 0.204 21 Q C 2.409 178.408 176.000 -0.001 0.000 0.982 21 Q CA 1.713 57.517 55.803 0.002 0.000 0.850 21 Q CB -0.458 28.283 28.738 0.004 0.000 0.901 21 Q HN 0.659 nan 8.270 nan 0.000 0.422 22 G N 1.206 110.004 108.800 -0.002 0.000 2.446 22 G HA2 -0.290 3.670 3.960 0.000 0.000 0.217 22 G HA3 -0.290 3.670 3.960 0.000 0.000 0.217 22 G C 0.901 175.798 174.900 -0.005 0.000 1.168 22 G CA 1.181 46.279 45.100 -0.004 0.000 0.771 22 G HN 0.250 nan 8.290 nan 0.000 0.551 23 D N 0.496 120.893 120.400 -0.006 0.000 2.104 23 D HA -0.078 4.562 4.640 0.000 0.000 0.194 23 D C 2.616 178.911 176.300 -0.007 0.000 0.994 23 D CA 0.568 54.563 54.000 -0.007 0.000 0.830 23 D CB -0.351 40.444 40.800 -0.007 0.000 0.959 23 D HN 0.292 nan 8.370 nan 0.000 0.452 24 L N 0.411 121.630 121.223 -0.006 0.000 2.093 24 L HA -0.170 4.170 4.340 0.000 0.000 0.208 24 L C 2.499 179.365 176.870 -0.006 0.000 1.085 24 L CA 1.019 55.856 54.840 -0.006 0.000 0.755 24 L CB -0.249 41.808 42.059 -0.003 0.000 0.904 24 L HN 0.008 nan 8.230 nan 0.000 0.435 25 Q N -0.829 118.968 119.800 -0.004 0.000 2.224 25 Q HA -0.164 4.176 4.340 0.000 0.000 0.203 25 Q C 1.941 177.937 176.000 -0.005 0.000 0.970 25 Q CA 1.851 57.652 55.803 -0.004 0.000 0.865 25 Q CB -0.066 28.671 28.738 -0.003 0.000 0.922 25 Q HN 0.596 nan 8.270 nan 0.000 0.445 26 T N -2.755 111.795 114.554 -0.007 0.000 3.129 26 T HA 0.186 4.536 4.350 0.000 0.000 0.251 26 T C 0.495 175.189 174.700 -0.010 0.000 1.117 26 T CA -0.024 62.071 62.100 -0.008 0.000 1.034 26 T CB -0.212 68.652 68.868 -0.008 0.000 0.968 26 T HN 0.078 nan 8.240 nan 0.000 0.526 27 V N -2.226 117.681 119.914 -0.011 0.000 3.001 27 V HA 0.650 4.770 4.120 0.000 0.000 0.314 27 V C -0.892 175.194 176.094 -0.013 0.000 1.099 27 V CA -1.263 61.029 62.300 -0.014 0.000 0.989 27 V CB 1.938 33.750 31.823 -0.018 0.000 1.040 27 V HN 0.030 nan 8.190 nan 0.000 0.434 28 D N 2.066 122.456 120.400 -0.016 0.000 2.619 28 D HA 0.272 4.912 4.640 0.000 0.000 0.224 28 D C 1.192 177.483 176.300 -0.015 0.000 1.133 28 D CA -0.261 53.731 54.000 -0.014 0.000 1.017 28 D CB -0.034 40.757 40.800 -0.015 0.000 1.077 28 D HN 0.496 nan 8.370 nan 0.000 0.503 29 I N 0.477 121.039 120.570 -0.012 0.000 2.286 29 I HA -0.213 3.957 4.170 0.000 0.000 0.248 29 I C 2.159 178.270 176.117 -0.009 0.000 1.115 29 I CA 0.581 61.874 61.300 -0.012 0.000 1.392 29 I CB -0.760 37.234 38.000 -0.009 0.000 1.065 29 I HN 0.249 nan 8.210 nan 0.000 0.418 30 S N 0.940 116.636 115.700 -0.006 0.000 2.365 30 S HA -0.166 4.305 4.470 0.000 0.000 0.225 30 S C 2.100 176.697 174.600 -0.004 0.000 1.039 30 S CA 1.726 59.924 58.200 -0.004 0.000 1.033 30 S CB -0.532 62.667 63.200 -0.002 0.000 0.887 30 S HN 0.616 nan 8.310 nan 0.000 0.447 31 G N 0.488 109.284 108.800 -0.008 0.000 2.408 31 G HA2 -0.128 3.832 3.960 0.000 0.000 0.217 31 G HA3 -0.128 3.832 3.960 0.000 0.000 0.217 31 G C 1.471 176.364 174.900 -0.012 0.000 1.150 31 G CA 0.937 46.031 45.100 -0.010 0.000 0.776 31 G HN 0.434 nan 8.290 nan 0.000 0.542 32 V N 1.090 120.994 119.914 -0.016 0.000 2.287 32 V HA -0.208 3.913 4.120 0.000 0.000 0.248 32 V C 3.129 179.217 176.094 -0.010 0.000 1.053 32 V CA 2.321 64.610 62.300 -0.018 0.000 1.027 32 V CB -0.609 31.201 31.823 -0.022 0.000 0.646 32 V HN 0.369 nan 8.190 nan 0.000 0.447 33 S N -0.741 114.955 115.700 -0.006 0.000 2.383 33 S HA -0.276 4.195 4.470 0.000 0.000 0.229 33 S C 1.966 176.567 174.600 0.003 0.000 1.030 33 S CA 1.692 59.892 58.200 -0.001 0.000 1.002 33 S CB -0.299 62.902 63.200 0.001 0.000 0.829 33 S HN 0.701 nan 8.310 nan 0.000 0.467 34 Q N 0.094 119.895 119.800 0.002 0.000 2.079 34 Q HA 0.023 4.364 4.340 0.000 0.000 0.200 34 Q C 2.149 178.153 176.000 0.006 0.000 0.974 34 Q CA 0.895 56.701 55.803 0.006 0.000 0.840 34 Q CB -0.183 28.558 28.738 0.005 0.000 0.898 34 Q HN 0.416 nan 8.270 nan 0.000 0.430 35 I N 0.965 121.536 120.570 0.001 0.000 2.286 35 I HA -0.197 3.974 4.170 0.000 0.000 0.245 35 I C 1.961 178.082 176.117 0.006 0.000 1.104 35 I CA 1.143 62.444 61.300 0.002 0.000 1.397 35 I CB -0.235 37.762 38.000 -0.005 0.000 1.072 35 I HN 0.274 nan 8.210 nan 0.000 0.417 36 L N 0.413 121.637 121.223 0.003 0.000 2.083 36 L HA -0.238 4.102 4.340 0.000 0.000 0.209 36 L C 2.547 179.424 176.870 0.011 0.000 1.083 36 L CA 1.298 56.142 54.840 0.006 0.000 0.752 36 L CB -0.669 41.390 42.059 0.000 0.000 0.899 36 L HN 0.185 nan 8.230 nan 0.000 0.433 37 K N 0.100 120.507 120.400 0.013 0.000 2.057 37 K HA -0.140 4.180 4.320 0.000 0.000 0.207 37 K C 2.270 178.885 176.600 0.025 0.000 1.049 37 K CA 1.302 57.600 56.287 0.019 0.000 0.931 37 K CB -0.190 32.322 32.500 0.021 0.000 0.714 37 K HN 0.278 nan 8.250 nan 0.000 0.440 38 A N 1.447 124.281 122.820 0.024 0.000 1.883 38 A HA -0.167 4.153 4.320 0.000 0.000 0.217 38 A C 2.073 179.670 177.584 0.023 0.000 1.186 38 A CA 1.475 53.529 52.037 0.028 0.000 0.624 38 A CB -0.581 18.433 19.000 0.024 0.000 0.822 38 A HN 0.205 nan 8.150 nan 0.000 0.444 39 I N -0.349 120.232 120.570 0.018 0.000 2.546 39 I HA -0.148 4.022 4.170 0.000 0.000 0.255 39 I C 2.722 178.845 176.117 0.010 0.000 1.163 39 I CA 0.787 62.097 61.300 0.016 0.000 1.457 39 I CB -0.183 37.831 38.000 0.023 0.000 1.092 39 I HN 0.320 nan 8.210 nan 0.000 0.434 40 A N -0.244 122.583 122.820 0.011 0.000 2.066 40 A HA -0.163 4.158 4.320 0.000 0.000 0.218 40 A C 1.239 178.823 177.584 -0.000 0.000 1.157 40 A CA 0.492 52.534 52.037 0.008 0.000 0.670 40 A CB -0.520 18.487 19.000 0.011 0.000 0.804 40 A HN 0.436 nan 8.150 nan 0.000 0.453 41 D N -0.013 120.386 120.400 -0.002 0.000 2.493 41 D HA -0.011 4.630 4.640 0.000 0.000 0.240 41 D C 0.581 176.848 176.300 -0.054 0.000 1.142 41 D CA 0.280 54.270 54.000 -0.017 0.000 0.872 41 D CB 0.675 41.473 40.800 -0.003 0.000 1.173 41 D HN 0.361 nan 8.370 nan 0.000 0.467 42 E N 3.195 123.367 120.200 -0.047 0.000 2.068 42 E HA -0.254 4.096 4.350 0.000 0.000 0.207 42 E C 1.557 178.101 176.600 -0.092 0.000 1.032 42 E CA 1.629 57.996 56.400 -0.054 0.000 0.839 42 E CB -0.107 29.571 29.700 -0.037 0.000 0.758 42 E HN 0.499 nan 8.360 nan 0.000 0.457 43 N N 0.152 118.750 118.700 -0.169 0.000 2.188 43 N HA -0.076 4.665 4.740 0.000 0.000 0.184 43 N C 1.636 176.995 175.510 -0.252 0.000 1.018 43 N CA 0.877 53.780 53.050 -0.245 0.000 0.858 43 N CB -0.092 38.172 38.487 -0.371 0.000 0.989 43 N HN 0.141 nan 8.380 nan 0.000 0.426 44 R N 0.504 120.840 120.500 -0.272 0.000 2.090 44 R HA 0.093 4.433 4.340 0.000 0.000 0.228 44 R C 2.115 178.385 176.300 -0.049 0.000 1.110 44 R CA 1.002 57.017 56.100 -0.142 0.000 0.973 44 R CB -0.218 30.032 30.300 -0.084 0.000 0.869 44 R HN 0.155 nan 8.270 nan 0.000 0.440 45 A N 1.718 124.515 122.820 -0.039 0.000 1.902 45 A HA -0.208 4.112 4.320 0.000 0.000 0.217 45 A C 1.912 179.521 177.584 0.042 0.000 1.181 45 A CA 1.429 53.471 52.037 0.008 0.000 0.623 45 A CB -0.250 18.750 19.000 -0.000 0.000 0.818 45 A HN 0.196 nan 8.150 nan 0.000 0.443 46 K N -0.337 120.069 120.400 0.010 0.000 2.032 46 K HA -0.103 4.218 4.320 0.000 0.000 0.209 46 K C 1.808 178.451 176.600 0.072 0.000 1.048 46 K CA 1.677 57.991 56.287 0.045 0.000 0.927 46 K CB -0.438 32.065 32.500 0.004 0.000 0.712 46 K HN 0.542 nan 8.250 nan 0.000 0.441 47 I N 0.941 121.523 120.570 0.020 0.000 2.118 47 I HA -0.342 3.828 4.170 0.000 0.000 0.241 47 I C 2.228 178.371 176.117 0.043 0.000 1.070 47 I CA 1.560 62.872 61.300 0.020 0.000 1.327 47 I CB -0.717 37.275 38.000 -0.014 0.000 1.034 47 I HN 0.248 nan 8.210 nan 0.000 0.405 48 T N -0.165 114.419 114.554 0.049 0.000 2.684 48 T HA -0.280 4.071 4.350 0.000 0.000 0.267 48 T C 1.804 176.541 174.700 0.062 0.000 1.036 48 T CA 1.724 63.857 62.100 0.055 0.000 1.148 48 T CB -0.591 68.312 68.868 0.059 0.000 0.863 48 T HN 0.340 nan 8.240 nan 0.000 0.436 49 Y N 1.965 122.269 120.300 0.006 0.000 2.165 49 Y HA -0.078 4.472 4.550 0.000 0.000 0.286 49 Y C 2.550 178.458 175.900 0.013 0.000 1.155 49 Y CA 0.943 59.049 58.100 0.009 0.000 1.164 49 Y CB -0.658 37.805 38.460 0.005 0.000 0.978 49 Y HN 0.198 nan 8.280 nan 0.000 0.513 50 A N 0.076 122.933 122.820 0.063 0.000 1.908 50 A HA -0.177 4.143 4.320 0.000 0.000 0.218 50 A C 2.161 179.708 177.584 -0.062 0.000 1.181 50 A CA 1.923 53.966 52.037 0.010 0.000 0.627 50 A CB -1.102 17.933 19.000 0.059 0.000 0.818 50 A HN 0.543 nan 8.150 nan 0.000 0.445 51 L N -0.910 120.289 121.223 -0.041 0.000 2.395 51 L HA -0.120 4.220 4.340 0.000 0.000 0.218 51 L C 2.092 178.915 176.870 -0.079 0.000 1.130 51 L CA 0.237 55.060 54.840 -0.028 0.000 0.826 51 L CB -0.457 41.617 42.059 0.026 0.000 0.941 51 L HN 0.451 nan 8.230 nan 0.000 0.451 52 C N -0.463 118.736 119.300 -0.169 0.000 2.456 52 C HA -0.047 4.414 4.460 0.000 0.000 0.279 52 C C 2.586 177.432 174.990 -0.239 0.000 1.427 52 C CA 0.267 59.155 59.018 -0.218 0.000 1.778 52 C CB -0.494 27.052 27.740 -0.323 0.000 1.842 52 C HN 0.561 nan 8.230 nan 0.000 0.531 53 Q N 0.377 120.025 119.800 -0.253 0.000 2.387 53 Q HA 0.176 4.516 4.340 0.000 0.000 0.208 53 Q C -0.148 175.801 176.000 -0.084 0.000 0.935 53 Q CA 0.957 56.651 55.803 -0.182 0.000 0.891 53 Q CB -0.178 28.442 28.738 -0.197 0.000 1.007 53 Q HN 0.539 nan 8.270 nan 0.000 0.548 54 D N 0.481 120.847 120.400 -0.057 0.000 2.181 54 D HA 0.181 4.821 4.640 0.000 0.000 0.248 54 D C 0.542 176.836 176.300 -0.011 0.000 1.020 54 D CA -0.235 53.753 54.000 -0.020 0.000 0.891 54 D CB 1.602 42.403 40.800 0.001 0.000 1.187 54 D HN -0.066 nan 8.370 nan 0.000 0.443 55 E N 0.574 120.773 120.200 -0.002 0.000 2.047 55 E HA -0.060 4.290 4.350 0.000 0.000 0.191 55 E C -0.147 176.468 176.600 0.026 0.000 0.987 55 E CA 0.968 57.371 56.400 0.004 0.000 0.799 55 E CB 0.340 30.041 29.700 0.002 0.000 0.752 55 E HN 0.441 nan 8.360 nan 0.000 0.449 56 E N -0.173 120.048 120.200 0.036 0.000 2.331 56 E HA 0.460 4.810 4.350 0.000 0.000 0.275 56 E C -1.275 175.371 176.600 0.077 0.000 0.895 56 E CA -0.356 56.081 56.400 0.062 0.000 0.753 56 E CB 2.239 31.963 29.700 0.041 0.000 1.216 56 E HN -0.044 nan 8.360 nan 0.000 0.434 57 L N 1.524 122.825 121.223 0.130 0.000 2.371 57 L HA 0.557 4.897 4.340 0.000 0.000 0.262 57 L C -0.113 176.885 176.870 0.214 0.000 1.006 57 L CA -1.088 53.832 54.840 0.134 0.000 0.818 57 L CB 1.704 43.831 42.059 0.113 0.000 1.354 57 L HN 0.744 nan 8.230 nan 0.000 0.415 58 C N -0.230 119.168 119.300 0.164 0.000 2.347 58 C HA 0.413 4.874 4.460 0.000 0.000 0.366 58 C C 1.784 176.897 174.990 0.206 0.000 1.241 58 C CA -0.569 58.570 59.018 0.201 0.000 2.360 58 C CB 1.258 29.058 27.740 0.101 0.000 2.290 58 C HN 0.757 nan 8.230 nan 0.000 0.587 59 V N 1.010 121.063 119.914 0.232 0.000 2.490 59 V HA -0.146 3.975 4.120 0.000 0.000 0.250 59 V C 2.249 178.374 176.094 0.051 0.000 1.061 59 V CA 2.663 65.022 62.300 0.099 0.000 1.064 59 V CB -0.766 31.112 31.823 0.092 0.000 0.670 59 V HN 1.117 nan 8.190 nan 0.000 0.461 60 C N 0.066 119.400 119.300 0.057 0.000 2.466 60 C HA -0.069 4.391 4.460 0.000 0.000 0.278 60 C C 2.359 177.371 174.990 0.037 0.000 1.288 60 C CA 0.901 59.941 59.018 0.038 0.000 1.722 60 C CB -1.131 26.629 27.740 0.033 0.000 2.017 60 C HN 0.638 nan 8.230 nan 0.000 0.488 61 D N 0.974 121.402 120.400 0.047 0.000 2.123 61 D HA -0.109 4.532 4.640 0.000 0.000 0.196 61 D C 1.877 178.199 176.300 0.038 0.000 0.992 61 D CA 1.299 55.325 54.000 0.043 0.000 0.833 61 D CB -0.351 40.480 40.800 0.053 0.000 0.954 61 D HN 0.457 nan 8.370 nan 0.000 0.455 62 I N 1.056 121.647 120.570 0.036 0.000 2.202 62 I HA -0.229 3.942 4.170 0.000 0.000 0.242 62 I C 2.500 178.631 176.117 0.023 0.000 1.091 62 I CA 1.006 62.319 61.300 0.022 0.000 1.368 62 I CB -0.147 37.847 38.000 -0.010 0.000 1.058 62 I HN -0.088 nan 8.210 nan 0.000 0.410 63 A N 0.579 123.413 122.820 0.023 0.000 1.908 63 A HA -0.269 4.051 4.320 0.000 0.000 0.218 63 A C 2.117 179.717 177.584 0.027 0.000 1.181 63 A CA 2.271 54.325 52.037 0.028 0.000 0.627 63 A CB -0.765 18.248 19.000 0.023 0.000 0.818 63 A HN 0.436 nan 8.150 nan 0.000 0.445 64 N N 0.070 118.785 118.700 0.025 0.000 2.106 64 N HA -0.068 4.673 4.740 0.000 0.000 0.188 64 N C 1.561 177.085 175.510 0.023 0.000 1.029 64 N CA 1.544 54.608 53.050 0.022 0.000 0.848 64 N CB -0.417 38.083 38.487 0.022 0.000 1.007 64 N HN 0.514 nan 8.380 nan 0.000 0.423 65 I N 0.114 120.700 120.570 0.026 0.000 2.151 65 I HA -0.283 3.887 4.170 0.000 0.000 0.243 65 I C 1.665 177.796 176.117 0.024 0.000 1.080 65 I CA 0.852 62.169 61.300 0.028 0.000 1.339 65 I CB -0.181 37.839 38.000 0.034 0.000 1.039 65 I HN 0.121 nan 8.210 nan 0.000 0.409 66 L N 0.437 121.674 121.223 0.024 0.000 2.291 66 L HA 0.077 4.417 4.340 0.000 0.000 0.214 66 L C 1.623 178.507 176.870 0.022 0.000 1.120 66 L CA 1.319 56.171 54.840 0.021 0.000 0.799 66 L CB -1.310 40.766 42.059 0.027 0.000 0.925 66 L HN 0.462 nan 8.230 nan 0.000 0.446 67 G N -0.055 108.759 108.800 0.023 0.000 2.225 67 G HA2 -0.154 3.806 3.960 0.000 0.000 0.264 67 G HA3 -0.154 3.806 3.960 0.000 0.000 0.264 67 G C 0.182 175.097 174.900 0.025 0.000 1.060 67 G CA 0.416 45.528 45.100 0.020 0.000 0.833 67 G HN 0.501 nan 8.290 nan 0.000 0.498 68 V N -3.281 116.653 119.914 0.033 0.000 3.126 68 V HA 0.973 5.093 4.120 0.000 0.000 0.314 68 V C 0.706 176.817 176.094 0.029 0.000 1.138 68 V CA -0.087 62.238 62.300 0.041 0.000 1.034 68 V CB 1.568 33.439 31.823 0.079 0.000 1.075 68 V HN 1.236 nan 8.190 nan 0.000 0.442 69 T N -0.971 113.595 114.554 0.019 0.000 2.860 69 T HA 0.430 4.780 4.350 0.000 0.000 0.299 69 T C 1.139 175.844 174.700 0.009 0.000 1.045 69 T CA 0.120 62.224 62.100 0.007 0.000 1.071 69 T CB 0.627 69.492 68.868 -0.005 0.000 0.985 69 T HN 0.609 nan 8.240 nan 0.000 0.537 70 I N 1.388 121.961 120.570 0.005 0.000 2.208 70 I HA -0.174 3.996 4.170 0.000 0.000 0.245 70 I C 2.959 179.074 176.117 -0.004 0.000 1.097 70 I CA 1.702 63.004 61.300 0.004 0.000 1.363 70 I CB -0.819 37.183 38.000 0.004 0.000 1.051 70 I HN 0.898 nan 8.210 nan 0.000 0.413 71 A N 0.830 123.643 122.820 -0.011 0.000 1.883 71 A HA -0.306 4.014 4.320 0.000 0.000 0.217 71 A C 2.076 179.645 177.584 -0.025 0.000 1.186 71 A CA 2.528 54.554 52.037 -0.019 0.000 0.624 71 A CB -0.975 18.009 19.000 -0.028 0.000 0.822 71 A HN 0.496 nan 8.150 nan 0.000 0.444 72 N N -0.015 118.663 118.700 -0.037 0.000 2.069 72 N HA -0.095 4.645 4.740 0.000 0.000 0.191 72 N C 1.758 177.250 175.510 -0.030 0.000 1.031 72 N CA 2.005 55.011 53.050 -0.075 0.000 0.852 72 N CB -0.361 38.105 38.487 -0.035 0.000 1.018 72 N HN 0.377 nan 8.380 nan 0.000 0.423 73 A N -0.377 122.470 122.820 0.046 0.000 1.908 73 A HA -0.126 4.195 4.320 0.000 0.000 0.218 73 A C 2.340 179.917 177.584 -0.012 0.000 1.181 73 A CA 2.012 54.089 52.037 0.066 0.000 0.627 73 A CB -0.977 18.039 19.000 0.027 0.000 0.818 73 A HN 0.378 nan 8.150 nan 0.000 0.445 74 S N -1.111 114.569 115.700 -0.034 0.000 2.370 74 S HA -0.222 4.249 4.470 0.000 0.000 0.226 74 S C 1.974 176.540 174.600 -0.056 0.000 1.033 74 S CA 1.287 59.451 58.200 -0.060 0.000 1.011 74 S CB -0.639 62.541 63.200 -0.033 0.000 0.852 74 S HN 0.804 nan 8.310 nan 0.000 0.457 75 H N 0.794 119.785 119.070 -0.131 0.000 2.353 75 H HA -0.107 4.449 4.556 0.001 0.000 0.300 75 H C 1.951 177.202 175.328 -0.128 0.000 1.090 75 H CA 1.988 57.942 56.048 -0.156 0.000 1.327 75 H CB -0.348 29.264 29.762 -0.250 0.000 1.383 75 H HN 0.576 nan 8.280 nan 0.000 0.508 76 H N -0.174 118.878 119.070 -0.030 0.000 2.389 76 H HA -0.045 4.512 4.556 0.001 0.000 0.299 76 H C 2.664 177.918 175.328 -0.124 0.000 1.081 76 H CA 1.067 57.072 56.048 -0.072 0.000 1.345 76 H CB 0.285 30.056 29.762 0.014 0.000 1.393 76 H HN 0.234 nan 8.280 nan 0.000 0.520 77 L N -0.029 121.165 121.223 -0.047 0.000 2.109 77 L HA -0.112 4.228 4.340 0.000 0.000 0.207 77 L C 2.482 179.338 176.870 -0.023 0.000 1.086 77 L CA 0.864 55.626 54.840 -0.130 0.000 0.760 77 L CB -0.172 41.623 42.059 -0.439 0.000 0.910 77 L HN 0.194 nan 8.230 nan 0.000 0.437 78 R N -0.657 119.805 120.500 -0.065 0.000 2.083 78 R HA -0.144 4.196 4.340 0.000 0.000 0.237 78 R C 2.285 178.610 176.300 0.042 0.000 1.137 78 R CA 1.980 58.076 56.100 -0.007 0.000 0.951 78 R CB -0.634 29.619 30.300 -0.079 0.000 0.851 78 R HN 0.308 nan 8.270 nan 0.000 0.434 79 T N 1.636 116.141 114.554 -0.082 0.000 2.746 79 T HA -0.090 4.260 4.350 0.000 0.000 0.267 79 T C 1.887 176.606 174.700 0.032 0.000 1.039 79 T CA 1.053 63.121 62.100 -0.053 0.000 1.142 79 T CB -0.138 68.662 68.868 -0.114 0.000 0.866 79 T HN 0.130 nan 8.240 nan 0.000 0.444 80 L N -0.438 120.817 121.223 0.054 0.000 2.046 80 L HA -0.095 4.246 4.340 0.000 0.000 0.208 80 L C 2.373 179.314 176.870 0.118 0.000 1.077 80 L CA 1.498 56.383 54.840 0.075 0.000 0.747 80 L CB -0.570 41.531 42.059 0.070 0.000 0.896 80 L HN 0.277 nan 8.230 nan 0.000 0.432 81 Y N 0.974 121.308 120.300 0.057 0.000 2.224 81 Y HA -0.265 4.286 4.550 0.001 0.000 0.289 81 Y C 2.673 178.618 175.900 0.076 0.000 1.146 81 Y CA 1.602 59.767 58.100 0.107 0.000 1.182 81 Y CB -0.073 38.491 38.460 0.174 0.000 0.983 81 Y HN -0.011 nan 8.280 nan 0.000 0.524 82 K N -0.322 120.139 120.400 0.101 0.000 2.283 82 K HA -0.149 4.172 4.320 0.000 0.000 0.202 82 K C 0.922 177.488 176.600 -0.056 0.000 1.048 82 K CA 1.196 57.492 56.287 0.015 0.000 0.948 82 K CB 0.088 32.627 32.500 0.065 0.000 0.742 82 K HN 0.382 nan 8.250 nan 0.000 0.458 83 Q N -0.781 118.993 119.800 -0.043 0.000 2.219 83 Q HA 0.108 4.448 4.340 0.000 0.000 0.209 83 Q C 0.597 176.564 176.000 -0.055 0.000 0.854 83 Q CA 0.552 56.333 55.803 -0.037 0.000 0.960 83 Q CB 1.161 29.895 28.738 -0.006 0.000 1.116 83 Q HN 0.516 nan 8.270 nan 0.000 0.500 84 G N 0.766 109.498 108.800 -0.114 0.000 2.179 84 G HA2 -0.293 3.667 3.960 0.000 0.000 0.257 84 G HA3 -0.293 3.667 3.960 0.000 0.000 0.257 84 G C 0.914 175.794 174.900 -0.033 0.000 1.010 84 G CA 0.602 45.633 45.100 -0.115 0.000 0.736 84 G HN 0.319 nan 8.290 nan 0.000 0.513 85 V N -0.633 119.283 119.914 0.003 0.000 2.591 85 V HA 0.145 4.265 4.120 0.000 0.000 0.249 85 V C 1.661 177.794 176.094 0.066 0.000 1.053 85 V CA 1.857 64.179 62.300 0.037 0.000 1.068 85 V CB 0.114 31.962 31.823 0.041 0.000 0.689 85 V HN 1.180 nan 8.190 nan 0.000 0.462 86 V N -1.986 117.996 119.914 0.113 0.000 2.914 86 V HA 0.704 4.825 4.120 0.000 0.000 0.314 86 V C -1.003 175.255 176.094 0.274 0.000 1.084 86 V CA -0.965 61.453 62.300 0.196 0.000 0.963 86 V CB 2.236 34.214 31.823 0.260 0.000 1.025 86 V HN 0.228 nan 8.190 nan 0.000 0.432 87 N N 1.626 120.488 118.700 0.270 0.000 2.457 87 N HA 0.751 5.491 4.740 0.000 0.000 0.290 87 N C -1.059 174.647 175.510 0.327 0.000 1.232 87 N CA -0.198 53.013 53.050 0.269 0.000 0.852 87 N CB 2.351 40.876 38.487 0.064 0.000 1.313 87 N HN 0.908 nan 8.380 nan 0.000 0.522 88 F N -1.256 118.775 119.950 0.134 0.000 2.603 88 F HA 0.781 5.309 4.527 0.001 0.000 0.317 88 F C -0.131 175.605 175.800 -0.106 0.000 1.066 88 F CA -1.053 56.865 58.000 -0.136 0.000 0.941 88 F CB 1.570 40.329 39.000 -0.402 0.000 1.291 88 F HN 0.530 nan 8.300 nan 0.000 0.472 95 A N 3.592 126.337 122.820 -0.126 0.000 2.409 95 A HA 0.782 5.102 4.320 0.000 0.000 0.267 95 A C -0.556 176.842 177.584 -0.310 0.000 1.127 95 A CA -0.150 51.725 52.037 -0.271 0.000 0.795 95 A CB 0.402 19.108 19.000 -0.490 0.000 1.061 95 A HN 0.627 nan 8.150 nan 0.000 0.502 96 L N 2.684 123.732 121.223 -0.292 0.000 2.341 96 L HA 0.500 4.841 4.340 0.000 0.000 0.278 96 L C -0.892 175.814 176.870 -0.274 0.000 1.005 96 L CA -0.250 54.477 54.840 -0.188 0.000 0.818 96 L CB 1.321 43.353 42.059 -0.045 0.000 1.259 96 L HN 0.674 nan 8.230 nan 0.000 0.418 97 Y N 0.444 120.800 120.300 0.093 0.000 2.387 97 Y HA 0.734 5.284 4.550 0.000 0.000 0.330 97 Y C 0.486 176.435 175.900 0.081 0.000 1.133 97 Y CA -0.533 57.638 58.100 0.117 0.000 1.152 97 Y CB 2.067 40.591 38.460 0.107 0.000 1.215 97 Y HN 0.625 nan 8.280 nan 0.000 0.466 98 S N 1.153 116.992 115.700 0.232 0.000 2.618 98 S HA 0.552 5.022 4.470 0.000 0.000 0.277 98 S C -1.360 173.314 174.600 0.123 0.000 1.138 98 S CA -1.015 57.263 58.200 0.130 0.000 0.844 98 S CB 1.522 64.764 63.200 0.070 0.000 1.127 98 S HN 0.468 nan 8.310 nan 0.000 0.474 99 L N 2.342 123.606 121.223 0.068 0.000 2.525 99 L HA 0.347 4.687 4.340 0.000 0.000 0.278 99 L C 1.692 178.588 176.870 0.044 0.000 1.218 99 L CA 1.143 56.013 54.840 0.050 0.000 0.878 99 L CB -0.032 42.036 42.059 0.015 0.000 1.127 99 L HN 1.069 nan 8.230 nan 0.000 0.492 100 G N 2.563 111.390 108.800 0.045 0.000 2.459 100 G HA2 -0.125 3.835 3.960 0.000 0.000 0.217 100 G HA3 -0.125 3.835 3.960 0.000 0.000 0.217 100 G C -0.064 174.832 174.900 -0.006 0.000 1.183 100 G CA 1.242 46.355 45.100 0.022 0.000 0.776 100 G HN 0.879 nan 8.290 nan 0.000 0.552 101 D N -4.063 116.330 120.400 -0.011 0.000 2.738 101 D HA 0.221 4.861 4.640 0.000 0.000 0.308 101 D C 0.498 176.763 176.300 -0.058 0.000 1.311 101 D CA -0.343 53.625 54.000 -0.054 0.000 0.799 101 D CB 0.343 41.087 40.800 -0.094 0.000 1.332 101 D HN -0.082 nan 8.370 nan 0.000 0.441 102 E N -0.824 119.306 120.200 -0.117 0.000 2.204 102 E HA -0.189 4.161 4.350 0.000 0.000 0.195 102 E C 1.133 177.712 176.600 -0.036 0.000 0.990 102 E CA 1.773 58.118 56.400 -0.092 0.000 0.821 102 E CB -0.251 29.381 29.700 -0.113 0.000 0.750 102 E HN 0.583 nan 8.360 nan 0.000 0.477 103 H N -0.535 118.531 119.070 -0.006 0.000 2.352 103 H HA -0.124 4.432 4.556 0.000 0.000 0.299 103 H C 1.736 177.064 175.328 -0.001 0.000 1.097 103 H CA 1.245 57.291 56.048 -0.005 0.000 1.311 103 H CB 0.049 29.806 29.762 -0.008 0.000 1.377 103 H HN 0.204 nan 8.280 nan 0.000 0.504 104 I N 0.790 121.436 120.570 0.126 0.000 2.179 104 I HA -0.260 3.910 4.170 0.000 0.000 0.242 104 I C 2.525 178.674 176.117 0.054 0.000 1.088 104 I CA 1.271 62.614 61.300 0.073 0.000 1.357 104 I CB -0.992 37.040 38.000 0.053 0.000 1.051 104 I HN 0.283 nan 8.210 nan 0.000 0.409 105 R N 0.677 121.198 120.500 0.036 0.000 2.096 105 R HA -0.216 4.124 4.340 0.000 0.000 0.240 105 R C 2.318 178.642 176.300 0.039 0.000 1.139 105 R CA 1.570 57.683 56.100 0.021 0.000 0.952 105 R CB 0.029 30.327 30.300 -0.003 0.000 0.854 105 R HN 0.357 nan 8.270 nan 0.000 0.436 106 Q N 0.424 120.254 119.800 0.050 0.000 2.079 106 Q HA -0.098 4.242 4.340 0.000 0.000 0.200 106 Q C 2.235 178.267 176.000 0.054 0.000 0.974 106 Q CA 1.324 57.159 55.803 0.054 0.000 0.840 106 Q CB -0.233 28.545 28.738 0.067 0.000 0.898 106 Q HN 0.457 nan 8.270 nan 0.000 0.430 107 I N 0.393 120.996 120.570 0.055 0.000 2.163 107 I HA -0.331 3.839 4.170 0.000 0.000 0.243 107 I C 2.384 178.532 176.117 0.052 0.000 1.085 107 I CA 1.255 62.580 61.300 0.041 0.000 1.347 107 I CB -0.253 37.768 38.000 0.035 0.000 1.044 107 I HN 0.208 nan 8.210 nan 0.000 0.408 108 M N 0.215 119.854 119.600 0.066 0.000 2.080 108 M HA -0.243 4.238 4.480 0.000 0.000 0.260 108 M C 2.150 178.512 176.300 0.103 0.000 1.068 108 M CA 2.012 57.368 55.300 0.094 0.000 1.109 108 M CB -0.233 32.440 32.600 0.123 0.000 1.342 108 M HN 0.070 nan 8.290 nan 0.000 0.405 109 M N -0.715 118.940 119.600 0.092 0.000 2.254 109 M HA -0.017 4.464 4.480 0.000 0.000 0.265 109 M C 2.267 178.613 176.300 0.076 0.000 1.066 109 M CA 1.414 56.770 55.300 0.093 0.000 1.123 109 M CB -1.127 31.516 32.600 0.072 0.000 1.388 109 M HN 0.347 nan 8.290 nan 0.000 0.425 110 I N 0.189 120.797 120.570 0.063 0.000 2.252 110 I HA -0.217 3.953 4.170 0.000 0.000 0.245 110 I C 2.573 178.736 176.117 0.077 0.000 1.102 110 I CA 1.142 62.477 61.300 0.058 0.000 1.385 110 I CB -0.522 37.498 38.000 0.034 0.000 1.064 110 I HN 0.188 nan 8.210 nan 0.000 0.414 111 A N 0.657 123.519 122.820 0.069 0.000 1.930 111 A HA -0.121 4.200 4.320 0.000 0.000 0.217 111 A C 2.301 179.942 177.584 0.095 0.000 1.175 111 A CA 1.268 53.355 52.037 0.084 0.000 0.627 111 A CB -0.727 18.308 19.000 0.059 0.000 0.815 111 A HN 0.359 nan 8.150 nan 0.000 0.443 112 L N -0.847 120.419 121.223 0.073 0.000 2.027 112 L HA -0.179 4.161 4.340 0.000 0.000 0.206 112 L C 3.128 180.028 176.870 0.050 0.000 1.074 112 L CA 1.045 55.914 54.840 0.049 0.000 0.745 112 L CB -0.495 41.596 42.059 0.053 0.000 0.898 112 L HN 0.437 nan 8.230 nan 0.000 0.433 113 A N -0.630 122.231 122.820 0.069 0.000 1.883 113 A HA -0.325 3.996 4.320 0.000 0.000 0.217 113 A C 2.105 179.730 177.584 0.069 0.000 1.186 113 A CA 2.102 54.176 52.037 0.061 0.000 0.624 113 A CB -0.904 18.136 19.000 0.066 0.000 0.822 113 A HN 0.524 nan 8.150 nan 0.000 0.444 114 H N -0.428 118.648 119.070 0.009 0.000 2.387 114 H HA -0.082 4.474 4.556 0.000 0.000 0.299 114 H C 1.903 177.231 175.328 0.002 0.000 1.090 114 H CA 2.098 58.149 56.048 0.006 0.000 1.332 114 H CB -0.056 29.709 29.762 0.006 0.000 1.386 114 H HN 0.356 nan 8.280 nan 0.000 0.516 115 K N 0.068 120.453 120.400 -0.026 0.000 2.362 115 K HA -0.039 4.281 4.320 0.000 0.000 0.200 115 K C 1.424 177.969 176.600 -0.091 0.000 1.046 115 K CA 0.703 56.946 56.287 -0.074 0.000 0.952 115 K CB 0.224 32.719 32.500 -0.009 0.000 0.753 115 K HN 0.076 nan 8.250 nan 0.000 0.466 116 K N 0.935 121.292 120.400 -0.072 0.000 2.418 116 K HA 0.058 4.378 4.320 0.000 0.000 0.195 116 K C -0.178 176.378 176.600 -0.074 0.000 1.035 116 K CA 0.376 56.628 56.287 -0.058 0.000 1.003 116 K CB 0.066 32.548 32.500 -0.030 0.000 0.793 116 K HN 0.325 nan 8.250 nan 0.000 0.494 117 E N 0.723 120.850 120.200 -0.121 0.000 2.404 117 E HA 0.061 4.411 4.350 0.000 0.000 0.261 117 E C -0.485 176.056 176.600 -0.099 0.000 1.074 117 E CA -0.160 56.171 56.400 -0.115 0.000 0.917 117 E CB 1.052 30.644 29.700 -0.181 0.000 0.965 117 E HN -0.249 nan 8.360 nan 0.000 0.433 118 V N 4.112 123.986 119.914 -0.065 0.000 2.383 118 V HA 0.323 4.444 4.120 0.000 0.000 0.275 118 V C 0.208 176.276 176.094 -0.044 0.000 1.036 118 V CA -0.015 62.255 62.300 -0.049 0.000 0.889 118 V CB 0.242 32.046 31.823 -0.031 0.000 0.985 118 V HN 0.719 nan 8.190 nan 0.000 0.459 119 K N 0.000 120.375 120.400 -0.042 0.000 2.780 119 K HA 0.000 4.320 4.320 0.000 0.000 0.191 119 K CA 0.000 56.271 56.287 -0.026 0.000 0.838 119 K CB 0.000 32.489 32.500 -0.017 0.000 1.064 119 K HN 0.000 nan 8.250 nan 0.000 0.543