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 2oqg_1_B DATA FIRST_RESID 2 DATA SEQUENCE TVGTYAELAS VFAALSDETR WEILTELGRA DQSASSLATR LPVSRQAIAK DATA SEQUENCE HLNALQACGL VESVKVGREI RYRALGAELN KTARTLERIG AEWDRRLAAI DATA SEQUENCE KQIAESXE 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.775 174.700 0.125 0.000 1.109 2 T CA 0.000 62.157 62.100 0.096 0.000 1.349 2 T CB 0.000 68.910 68.868 0.070 0.000 0.612 3 V N 1.276 121.255 119.914 0.108 0.000 3.041 3 V HA 0.219 4.339 4.120 -0.000 0.000 0.260 3 V C 2.344 178.529 176.094 0.152 0.000 1.105 3 V CA 2.580 64.963 62.300 0.138 0.000 1.125 3 V CB -0.803 31.071 31.823 0.084 0.000 0.730 3 V HN 1.081 nan 8.190 nan 0.000 0.479 4 G N -0.922 107.936 108.800 0.097 0.000 2.403 4 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.216 4 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.216 4 G C 1.596 176.526 174.900 0.049 0.000 1.154 4 G CA 1.294 46.432 45.100 0.064 0.000 0.784 4 G HN 0.468 nan 8.290 nan 0.000 0.538 5 T N -0.038 114.558 114.554 0.071 0.000 2.708 5 T HA -0.190 4.160 4.350 -0.000 0.000 0.266 5 T C 1.950 176.674 174.700 0.039 0.000 1.037 5 T CA 1.405 63.535 62.100 0.051 0.000 1.146 5 T CB -0.366 68.555 68.868 0.087 0.000 0.865 5 T HN 0.380 nan 8.240 nan 0.000 0.435 6 Y N 2.034 122.362 120.300 0.046 0.000 2.145 6 Y HA -0.051 4.499 4.550 -0.000 0.000 0.286 6 Y C 2.545 178.426 175.900 -0.031 0.000 1.145 6 Y CA 1.087 59.224 58.100 0.062 0.000 1.148 6 Y CB -0.691 37.848 38.460 0.130 0.000 0.981 6 Y HN 0.175 nan 8.280 nan 0.000 0.507 7 A N 0.225 123.072 122.820 0.044 0.000 1.948 7 A HA -0.195 4.125 4.320 -0.000 0.000 0.220 7 A C 1.984 179.453 177.584 -0.191 0.000 1.177 7 A CA 2.101 54.115 52.037 -0.038 0.000 0.636 7 A CB -0.486 18.546 19.000 0.052 0.000 0.815 7 A HN 0.572 nan 8.150 nan 0.000 0.449 8 E N -0.557 119.527 120.200 -0.193 0.000 2.340 8 E HA 0.127 4.477 4.350 -0.000 0.000 0.194 8 E C 1.727 178.133 176.600 -0.325 0.000 0.996 8 E CA 0.297 56.574 56.400 -0.204 0.000 0.869 8 E CB -0.111 29.512 29.700 -0.129 0.000 0.835 8 E HN 0.657 nan 8.360 nan 0.000 0.493 9 L N 0.363 121.287 121.223 -0.499 0.000 2.558 9 L HA 0.176 4.516 4.340 -0.000 0.000 0.225 9 L C 2.233 178.452 176.870 -1.085 0.000 1.128 9 L CA 0.269 54.612 54.840 -0.828 0.000 0.868 9 L CB -0.339 41.064 42.059 -1.094 0.000 1.006 9 L HN -0.004 nan 8.230 nan 0.000 0.454 10 A N 1.034 123.328 122.820 -0.877 0.000 1.892 10 A HA -0.273 4.047 4.320 -0.000 0.000 0.218 10 A C 2.565 179.944 177.584 -0.343 0.000 1.188 10 A CA 2.406 54.005 52.037 -0.729 0.000 0.631 10 A CB -0.640 17.959 19.000 -0.669 0.000 0.822 10 A HN 0.517 nan 8.150 nan 0.000 0.447 11 S N -0.761 114.771 115.700 -0.279 0.000 2.406 11 S HA -0.079 4.391 4.470 -0.000 0.000 0.228 11 S C 1.756 176.276 174.600 -0.134 0.000 1.020 11 S CA 1.262 59.371 58.200 -0.152 0.000 0.965 11 S CB -0.806 62.319 63.200 -0.125 0.000 0.798 11 S HN 0.243 nan 8.310 nan 0.000 0.488 12 V N 1.311 121.099 119.914 -0.209 0.000 2.295 12 V HA -0.107 4.013 4.120 -0.000 0.000 0.246 12 V C 2.389 178.497 176.094 0.022 0.000 1.049 12 V CA 1.822 64.038 62.300 -0.140 0.000 1.024 12 V CB -1.060 30.652 31.823 -0.186 0.000 0.648 12 V HN 0.405 nan 8.190 nan 0.000 0.447 13 F N 1.038 120.950 119.950 -0.062 0.000 2.095 13 F HA -0.183 4.344 4.527 -0.000 0.000 0.298 13 F C 2.518 178.320 175.800 0.004 0.000 1.104 13 F CA 1.119 59.114 58.000 -0.009 0.000 1.232 13 F CB -1.698 37.303 39.000 0.001 0.000 0.987 13 F HN 0.140 nan 8.300 nan 0.000 0.475 14 A N 0.078 123.004 122.820 0.177 0.000 1.908 14 A HA -0.084 4.236 4.320 -0.000 0.000 0.218 14 A C 2.485 180.103 177.584 0.056 0.000 1.181 14 A CA 2.140 54.240 52.037 0.106 0.000 0.627 14 A CB -1.300 17.736 19.000 0.060 0.000 0.818 14 A HN 0.313 nan 8.150 nan 0.000 0.445 15 A N -0.463 122.360 122.820 0.005 0.000 1.933 15 A HA 0.029 4.349 4.320 -0.000 0.000 0.218 15 A C 1.934 179.445 177.584 -0.121 0.000 1.175 15 A CA 1.385 53.385 52.037 -0.062 0.000 0.628 15 A CB -0.502 18.434 19.000 -0.108 0.000 0.814 15 A HN 0.477 nan 8.150 nan 0.000 0.444 16 L N -0.114 121.067 121.223 -0.070 0.000 2.599 16 L HA 0.043 4.383 4.340 -0.000 0.000 0.230 16 L C 1.876 178.874 176.870 0.214 0.000 1.141 16 L CA 0.243 55.038 54.840 -0.074 0.000 0.877 16 L CB -0.056 42.057 42.059 0.091 0.000 1.009 16 L HN 0.227 nan 8.230 nan 0.000 0.447 17 S N -1.239 114.545 115.700 0.141 0.000 2.522 17 S HA -0.052 4.418 4.470 -0.000 0.000 0.227 17 S C 0.661 175.356 174.600 0.158 0.000 0.986 17 S CA 0.483 58.779 58.200 0.159 0.000 0.929 17 S CB -0.147 63.125 63.200 0.120 0.000 0.769 17 S HN 0.392 nan 8.310 nan 0.000 0.529 18 D N 0.814 121.297 120.400 0.138 0.000 2.408 18 D HA 0.169 4.809 4.640 -0.000 0.000 0.243 18 D C 0.270 176.664 176.300 0.157 0.000 1.075 18 D CA -0.169 53.892 54.000 0.102 0.000 0.832 18 D CB 1.326 42.148 40.800 0.036 0.000 1.162 18 D HN 0.072 nan 8.370 nan 0.000 0.515 19 E N 1.287 121.580 120.200 0.154 0.000 2.153 19 E HA -0.111 4.239 4.350 -0.000 0.000 0.194 19 E C 1.435 178.100 176.600 0.108 0.000 0.988 19 E CA 1.136 57.643 56.400 0.177 0.000 0.811 19 E CB 0.343 30.096 29.700 0.088 0.000 0.746 19 E HN 0.493 nan 8.360 nan 0.000 0.466 20 T N 0.743 115.294 114.554 -0.005 0.000 2.777 20 T HA -0.091 4.259 4.350 -0.000 0.000 0.266 20 T C 1.765 176.321 174.700 -0.240 0.000 1.040 20 T CA 0.784 62.818 62.100 -0.110 0.000 1.141 20 T CB -0.077 68.707 68.868 -0.140 0.000 0.868 20 T HN 0.118 nan 8.240 nan 0.000 0.444 21 R N -0.308 119.983 120.500 -0.349 0.000 2.120 21 R HA -0.063 4.277 4.340 -0.000 0.000 0.234 21 R C 2.233 178.387 176.300 -0.244 0.000 1.123 21 R CA 1.241 57.121 56.100 -0.367 0.000 0.975 21 R CB -0.290 29.786 30.300 -0.373 0.000 0.866 21 R HN 0.474 nan 8.270 nan 0.000 0.446 22 W N 1.140 122.379 121.300 -0.102 0.000 2.358 22 W HA -0.154 4.506 4.660 -0.000 0.000 0.303 22 W C 2.285 178.771 176.519 -0.054 0.000 1.208 22 W CA 1.035 58.344 57.345 -0.059 0.000 1.274 22 W CB -0.143 29.293 29.460 -0.041 0.000 1.138 22 W HN 0.211 nan 8.180 nan 0.000 0.515 23 E N 0.554 120.848 120.200 0.157 0.000 2.051 23 E HA -0.238 4.112 4.350 -0.000 0.000 0.192 23 E C 1.951 178.571 176.600 0.034 0.000 0.991 23 E CA 1.801 58.250 56.400 0.082 0.000 0.799 23 E CB -0.392 29.334 29.700 0.043 0.000 0.748 23 E HN 0.239 nan 8.360 nan 0.000 0.449 24 I N 0.742 121.297 120.570 -0.025 0.000 2.226 24 I HA -0.304 3.866 4.170 -0.000 0.000 0.245 24 I C 2.387 178.485 176.117 -0.032 0.000 1.100 24 I CA 0.911 62.184 61.300 -0.044 0.000 1.374 24 I CB -0.186 37.755 38.000 -0.099 0.000 1.057 24 I HN 0.213 nan 8.210 nan 0.000 0.413 25 L N -0.108 121.082 121.223 -0.054 0.000 2.046 25 L HA -0.218 4.122 4.340 -0.000 0.000 0.208 25 L C 2.631 179.522 176.870 0.037 0.000 1.077 25 L CA 1.569 56.382 54.840 -0.044 0.000 0.747 25 L CB -0.861 41.108 42.059 -0.152 0.000 0.896 25 L HN 0.262 nan 8.230 nan 0.000 0.432 26 T N -1.001 113.607 114.554 0.090 0.000 2.746 26 T HA -0.177 4.173 4.350 -0.000 0.000 0.267 26 T C 1.789 176.524 174.700 0.058 0.000 1.039 26 T CA 1.164 63.322 62.100 0.096 0.000 1.142 26 T CB -0.134 68.802 68.868 0.113 0.000 0.866 26 T HN 0.303 nan 8.240 nan 0.000 0.444 27 E N 0.960 121.187 120.200 0.045 0.000 2.085 27 E HA -0.054 4.295 4.350 -0.000 0.000 0.194 27 E C 2.195 178.817 176.600 0.037 0.000 0.994 27 E CA 0.941 57.362 56.400 0.036 0.000 0.801 27 E CB -0.293 29.425 29.700 0.029 0.000 0.743 27 E HN 0.478 nan 8.360 nan 0.000 0.453 28 L N -0.319 120.925 121.223 0.035 0.000 2.418 28 L HA 0.052 4.392 4.340 -0.000 0.000 0.218 28 L C 2.282 179.175 176.870 0.038 0.000 1.125 28 L CA 0.585 55.451 54.840 0.043 0.000 0.835 28 L CB -0.206 41.881 42.059 0.047 0.000 0.953 28 L HN 0.112 nan 8.230 nan 0.000 0.454 29 G N 0.806 109.629 108.800 0.037 0.000 2.551 29 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.216 29 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.216 29 G C 1.712 176.632 174.900 0.034 0.000 1.137 29 G CA 0.318 45.440 45.100 0.037 0.000 0.798 29 G HN 0.451 nan 8.290 nan 0.000 0.536 30 R N -0.674 119.846 120.500 0.033 0.000 2.156 30 R HA 0.604 4.944 4.340 -0.000 0.000 0.207 30 R C 0.671 176.986 176.300 0.024 0.000 1.040 30 R CA 0.869 56.985 56.100 0.028 0.000 1.013 30 R CB 0.208 30.524 30.300 0.027 0.000 0.931 30 R HN 0.182 nan 8.270 nan 0.000 0.465 31 A N 1.154 123.990 122.820 0.027 0.000 2.517 31 A HA 0.391 4.710 4.320 -0.000 0.000 0.297 31 A C -1.823 175.780 177.584 0.032 0.000 1.050 31 A CA -0.992 51.060 52.037 0.025 0.000 0.694 31 A CB 1.433 20.447 19.000 0.023 0.000 1.277 31 A HN 0.163 nan 8.150 nan 0.000 0.400 32 D N 1.935 122.351 120.400 0.026 0.000 2.458 32 D HA 0.380 5.020 4.640 -0.000 0.000 0.243 32 D C 0.016 176.340 176.300 0.040 0.000 1.146 32 D CA 1.176 55.194 54.000 0.030 0.000 0.877 32 D CB 0.592 41.395 40.800 0.005 0.000 1.176 32 D HN 0.483 nan 8.370 nan 0.000 0.461 33 Q N 0.474 120.318 119.800 0.075 0.000 2.379 33 Q HA 0.392 4.732 4.340 -0.000 0.000 0.278 33 Q C -0.427 175.660 176.000 0.145 0.000 1.068 33 Q CA -0.905 54.948 55.803 0.084 0.000 0.816 33 Q CB 2.049 30.833 28.738 0.077 0.000 1.387 33 Q HN 0.525 nan 8.270 nan 0.000 0.413 34 S N 0.081 115.849 115.700 0.113 0.000 2.624 34 S HA 0.392 4.862 4.470 -0.000 0.000 0.263 34 S C 1.069 175.780 174.600 0.185 0.000 1.287 34 S CA 0.025 58.322 58.200 0.162 0.000 0.990 34 S CB 1.149 64.400 63.200 0.086 0.000 0.950 34 S HN 0.782 nan 8.310 nan 0.000 0.561 35 A N 1.523 124.472 122.820 0.215 0.000 1.940 35 A HA -0.042 4.278 4.320 -0.000 0.000 0.219 35 A C 2.341 179.962 177.584 0.061 0.000 1.176 35 A CA 1.967 54.061 52.037 0.096 0.000 0.631 35 A CB -1.533 17.513 19.000 0.076 0.000 0.814 35 A HN 0.816 nan 8.150 nan 0.000 0.446 36 S N -0.026 115.713 115.700 0.065 0.000 2.368 36 S HA -0.106 4.364 4.470 -0.000 0.000 0.224 36 S C 2.275 176.898 174.600 0.038 0.000 1.029 36 S CA 1.419 59.645 58.200 0.043 0.000 0.988 36 S CB -0.281 62.942 63.200 0.038 0.000 0.838 36 S HN 0.650 nan 8.310 nan 0.000 0.462 37 S N 1.724 117.451 115.700 0.046 0.000 2.382 37 S HA 0.050 4.520 4.470 -0.000 0.000 0.228 37 S C 1.782 176.404 174.600 0.037 0.000 1.027 37 S CA 0.806 59.030 58.200 0.040 0.000 0.991 37 S CB -0.389 62.837 63.200 0.044 0.000 0.823 37 S HN 0.350 nan 8.310 nan 0.000 0.469 38 L N 1.004 122.251 121.223 0.041 0.000 2.046 38 L HA -0.111 4.229 4.340 -0.000 0.000 0.208 38 L C 2.762 179.647 176.870 0.025 0.000 1.077 38 L CA 1.238 56.096 54.840 0.030 0.000 0.747 38 L CB -0.636 41.435 42.059 0.021 0.000 0.896 38 L HN 0.327 nan 8.230 nan 0.000 0.432 39 A N -0.792 122.043 122.820 0.025 0.000 2.015 39 A HA -0.159 4.161 4.320 -0.000 0.000 0.219 39 A C 2.313 179.909 177.584 0.020 0.000 1.163 39 A CA 2.032 54.082 52.037 0.022 0.000 0.646 39 A CB -0.721 18.291 19.000 0.020 0.000 0.806 39 A HN 0.373 nan 8.150 nan 0.000 0.448 40 T N -0.902 113.664 114.554 0.021 0.000 2.867 40 T HA -0.080 4.270 4.350 -0.000 0.000 0.268 40 T C 2.077 176.788 174.700 0.018 0.000 1.057 40 T CA 1.669 63.780 62.100 0.019 0.000 1.136 40 T CB -0.111 68.768 68.868 0.019 0.000 0.874 40 T HN 0.534 nan 8.240 nan 0.000 0.466 41 R N 0.196 120.709 120.500 0.020 0.000 2.112 41 R HA 0.245 4.585 4.340 -0.000 0.000 0.216 41 R C 0.190 176.501 176.300 0.019 0.000 1.080 41 R CA 0.687 56.798 56.100 0.019 0.000 0.996 41 R CB -0.117 30.196 30.300 0.021 0.000 0.902 41 R HN 0.281 nan 8.270 nan 0.000 0.449 42 L N 1.986 123.221 121.223 0.020 0.000 2.334 42 L HA 0.508 4.848 4.340 -0.000 0.000 0.273 42 L C -1.977 174.906 176.870 0.022 0.000 1.013 42 L CA -2.478 52.375 54.840 0.021 0.000 0.816 42 L CB 2.119 44.191 42.059 0.021 0.000 1.278 42 L HN 0.009 nan 8.230 nan 0.000 0.431 43 P HA 0.127 nan 4.420 nan 0.000 0.226 43 P C -0.817 176.501 177.300 0.030 0.000 1.783 43 P CA 0.074 63.188 63.100 0.023 0.000 0.980 43 P CB 0.036 31.748 31.700 0.020 0.000 1.967 44 V N 0.486 120.420 119.914 0.033 0.000 2.709 44 V HA 0.307 4.427 4.120 -0.000 0.000 0.308 44 V C 0.707 176.821 176.094 0.034 0.000 1.062 44 V CA -0.808 61.520 62.300 0.046 0.000 0.901 44 V CB 2.103 33.968 31.823 0.069 0.000 1.003 44 V HN 0.339 nan 8.190 nan 0.000 0.425 45 S N 3.579 119.294 115.700 0.026 0.000 2.584 45 S HA 0.242 4.712 4.470 -0.000 0.000 0.270 45 S C 1.042 175.645 174.600 0.006 0.000 1.346 45 S CA -0.112 58.095 58.200 0.011 0.000 1.018 45 S CB 1.086 64.287 63.200 0.000 0.000 0.899 45 S HN 0.674 nan 8.310 nan 0.000 0.542 46 R N 1.056 121.556 120.500 0.002 0.000 2.096 46 R HA -0.114 4.226 4.340 -0.000 0.000 0.240 46 R C 2.515 178.803 176.300 -0.019 0.000 1.139 46 R CA 2.146 58.244 56.100 -0.003 0.000 0.952 46 R CB -0.757 29.544 30.300 0.001 0.000 0.854 46 R HN 0.806 nan 8.270 nan 0.000 0.436 47 Q N -0.771 119.013 119.800 -0.026 0.000 2.124 47 Q HA -0.066 4.274 4.340 -0.000 0.000 0.202 47 Q C 2.054 178.006 176.000 -0.080 0.000 0.977 47 Q CA 1.630 57.407 55.803 -0.044 0.000 0.850 47 Q CB -0.266 28.449 28.738 -0.038 0.000 0.901 47 Q HN 0.443 nan 8.270 nan 0.000 0.429 48 A N 0.913 123.685 122.820 -0.080 0.000 1.897 48 A HA -0.107 4.213 4.320 -0.000 0.000 0.215 48 A C 2.151 179.650 177.584 -0.140 0.000 1.181 48 A CA 0.808 52.751 52.037 -0.157 0.000 0.620 48 A CB -0.578 18.379 19.000 -0.071 0.000 0.821 48 A HN 0.261 nan 8.150 nan 0.000 0.443 49 I N -0.143 120.420 120.570 -0.012 0.000 2.226 49 I HA -0.302 3.868 4.170 -0.000 0.000 0.245 49 I C 2.974 179.056 176.117 -0.058 0.000 1.100 49 I CA 1.038 62.352 61.300 0.023 0.000 1.374 49 I CB -0.272 37.730 38.000 0.003 0.000 1.057 49 I HN 0.370 nan 8.210 nan 0.000 0.413 50 A N 0.523 123.294 122.820 -0.081 0.000 1.883 50 A HA -0.265 4.055 4.320 -0.000 0.000 0.217 50 A C 2.255 179.773 177.584 -0.111 0.000 1.186 50 A CA 1.910 53.888 52.037 -0.097 0.000 0.624 50 A CB -0.459 18.505 19.000 -0.061 0.000 0.822 50 A HN 0.212 nan 8.150 nan 0.000 0.444 51 K N -0.865 119.448 120.400 -0.143 0.000 2.057 51 K HA -0.115 4.205 4.320 -0.000 0.000 0.207 51 K C 2.032 178.551 176.600 -0.135 0.000 1.049 51 K CA 1.592 57.782 56.287 -0.163 0.000 0.931 51 K CB -0.360 31.994 32.500 -0.243 0.000 0.714 51 K HN 0.632 nan 8.250 nan 0.000 0.440 52 H N 0.229 119.248 119.070 -0.085 0.000 2.321 52 H HA -0.069 4.487 4.556 -0.000 0.000 0.300 52 H C 2.074 177.321 175.328 -0.135 0.000 1.087 52 H CA 1.418 57.407 56.048 -0.098 0.000 1.319 52 H CB -0.361 29.345 29.762 -0.093 0.000 1.379 52 H HN 0.110 nan 8.280 nan 0.000 0.501 53 L N 0.586 121.772 121.223 -0.061 0.000 2.042 53 L HA -0.220 4.120 4.340 -0.000 0.000 0.210 53 L C 2.304 179.095 176.870 -0.132 0.000 1.076 53 L CA 1.033 55.748 54.840 -0.209 0.000 0.749 53 L CB -0.381 41.386 42.059 -0.485 0.000 0.893 53 L HN 0.222 nan 8.230 nan 0.000 0.432 54 N N 0.316 118.962 118.700 -0.091 0.000 2.069 54 N HA -0.181 4.559 4.740 -0.000 0.000 0.191 54 N C 1.878 177.367 175.510 -0.036 0.000 1.031 54 N CA 1.658 54.680 53.050 -0.047 0.000 0.852 54 N CB -0.428 38.034 38.487 -0.042 0.000 1.018 54 N HN 0.334 nan 8.380 nan 0.000 0.423 55 A N 1.134 123.934 122.820 -0.033 0.000 1.883 55 A HA -0.090 4.229 4.320 -0.000 0.000 0.217 55 A C 2.398 179.956 177.584 -0.043 0.000 1.186 55 A CA 1.120 53.142 52.037 -0.025 0.000 0.624 55 A CB -0.806 18.197 19.000 0.004 0.000 0.822 55 A HN 0.246 nan 8.150 nan 0.000 0.444 56 L N -1.127 120.063 121.223 -0.055 0.000 2.109 56 L HA -0.200 4.140 4.340 -0.000 0.000 0.207 56 L C 2.859 179.698 176.870 -0.053 0.000 1.086 56 L CA 1.287 56.081 54.840 -0.078 0.000 0.760 56 L CB -0.485 41.513 42.059 -0.101 0.000 0.910 56 L HN 0.491 nan 8.230 nan 0.000 0.437 57 Q N -0.313 119.469 119.800 -0.030 0.000 2.119 57 Q HA -0.129 4.211 4.340 -0.000 0.000 0.201 57 Q C 2.416 178.408 176.000 -0.013 0.000 0.972 57 Q CA 1.374 57.177 55.803 0.001 0.000 0.847 57 Q CB -0.187 28.575 28.738 0.040 0.000 0.903 57 Q HN 0.536 nan 8.270 nan 0.000 0.433 58 A N 0.680 123.485 122.820 -0.024 0.000 2.015 58 A HA -0.151 4.169 4.320 -0.000 0.000 0.219 58 A C 2.181 179.739 177.584 -0.042 0.000 1.163 58 A CA 1.365 53.385 52.037 -0.028 0.000 0.646 58 A CB -0.613 18.370 19.000 -0.028 0.000 0.806 58 A HN 0.668 nan 8.150 nan 0.000 0.448 59 C N -3.403 115.864 119.300 -0.054 0.000 2.906 59 C HA 0.588 5.047 4.460 -0.000 0.000 0.274 59 C C 1.681 176.630 174.990 -0.069 0.000 1.257 59 C CA 0.089 59.064 59.018 -0.072 0.000 1.695 59 C CB -0.627 27.058 27.740 -0.091 0.000 1.958 59 C HN 1.595 nan 8.230 nan 0.000 0.619 60 G N 1.373 110.142 108.800 -0.052 0.000 2.141 60 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.242 60 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.242 60 G C 0.404 175.277 174.900 -0.045 0.000 0.982 60 G CA 0.458 45.533 45.100 -0.042 0.000 0.662 60 G HN 0.580 nan 8.290 nan 0.000 0.527 61 L N -0.744 120.441 121.223 -0.062 0.000 2.418 61 L HA 0.337 4.676 4.340 -0.000 0.000 0.218 61 L C 0.893 177.733 176.870 -0.050 0.000 1.125 61 L CA 0.592 55.387 54.840 -0.076 0.000 0.835 61 L CB 0.275 42.255 42.059 -0.132 0.000 0.953 61 L HN 0.192 nan 8.230 nan 0.000 0.454 62 V N -0.416 119.484 119.914 -0.022 0.000 2.925 62 V HA 0.299 4.419 4.120 -0.000 0.000 0.311 62 V C -0.730 175.399 176.094 0.058 0.000 1.104 62 V CA -0.831 61.484 62.300 0.025 0.000 0.954 62 V CB 2.398 34.239 31.823 0.029 0.000 1.022 62 V HN 0.206 nan 8.190 nan 0.000 0.427 63 E N 1.477 121.724 120.200 0.078 0.000 2.288 63 E HA 0.683 5.033 4.350 -0.000 0.000 0.268 63 E C -0.738 175.902 176.600 0.067 0.000 0.885 63 E CA -0.698 55.740 56.400 0.064 0.000 0.767 63 E CB 2.143 31.853 29.700 0.016 0.000 1.220 63 E HN 0.605 nan 8.360 nan 0.000 0.427 64 S N 0.971 116.673 115.700 0.004 0.000 2.580 64 S HA 0.397 4.867 4.470 -0.000 0.000 0.274 64 S C -0.004 174.482 174.600 -0.190 0.000 1.329 64 S CA -0.737 57.317 58.200 -0.244 0.000 1.036 64 S CB 1.120 64.164 63.200 -0.261 0.000 0.919 64 S HN 0.396 nan 8.310 nan 0.000 0.515 65 V N 2.811 122.569 119.914 -0.260 0.000 2.409 65 V HA 0.431 4.551 4.120 -0.000 0.000 0.290 65 V C -0.435 175.559 176.094 -0.167 0.000 1.017 65 V CA -0.643 61.563 62.300 -0.156 0.000 0.841 65 V CB 1.187 32.943 31.823 -0.111 0.000 1.003 65 V HN 0.907 nan 8.190 nan 0.000 0.426 66 K N 4.010 124.338 120.400 -0.120 0.000 2.394 66 K HA 0.770 5.090 4.320 -0.000 0.000 0.260 66 K C -1.348 175.212 176.600 -0.067 0.000 0.967 66 K CA -0.615 55.610 56.287 -0.102 0.000 0.855 66 K CB 2.474 34.920 32.500 -0.091 0.000 1.101 66 K HN 0.419 nan 8.250 nan 0.000 0.433 67 V N 2.493 122.371 119.914 -0.059 0.000 2.498 67 V HA 0.437 4.557 4.120 -0.000 0.000 0.283 67 V C 0.531 176.605 176.094 -0.034 0.000 1.015 67 V CA -0.273 62.003 62.300 -0.041 0.000 0.867 67 V CB 0.814 32.614 31.823 -0.038 0.000 1.025 67 V HN 1.122 nan 8.190 nan 0.000 0.441 68 G N 5.490 114.273 108.800 -0.028 0.000 2.514 68 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.265 68 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.265 68 G C 0.641 175.528 174.900 -0.021 0.000 1.150 68 G CA 0.560 45.647 45.100 -0.022 0.000 0.959 68 G HN 0.631 nan 8.290 nan 0.000 0.556 69 R N 1.758 122.247 120.500 -0.017 0.000 2.307 69 R HA 0.118 4.458 4.340 -0.000 0.000 0.199 69 R C 0.280 176.569 176.300 -0.018 0.000 1.000 69 R CA 1.064 57.156 56.100 -0.014 0.000 1.023 69 R CB -0.054 30.241 30.300 -0.008 0.000 0.908 69 R HN 0.608 nan 8.270 nan 0.000 0.473 70 E N 1.492 121.676 120.200 -0.027 0.000 2.174 70 E HA 0.242 4.592 4.350 -0.000 0.000 0.282 70 E C -0.411 176.150 176.600 -0.065 0.000 0.992 70 E CA -0.265 56.114 56.400 -0.035 0.000 0.803 70 E CB 1.864 31.543 29.700 -0.034 0.000 1.090 70 E HN 0.104 nan 8.360 nan 0.000 0.396 71 I N 3.305 123.828 120.570 -0.078 0.000 2.382 71 I HA 0.345 4.515 4.170 -0.000 0.000 0.286 71 I C 0.371 176.353 176.117 -0.224 0.000 1.002 71 I CA -0.529 60.668 61.300 -0.172 0.000 1.135 71 I CB 1.038 38.949 38.000 -0.148 0.000 1.288 71 I HN 0.195 nan 8.210 nan 0.000 0.448 72 R N 4.529 124.834 120.500 -0.326 0.000 2.939 72 R HA 0.684 5.024 4.340 -0.000 0.000 0.254 72 R C -1.599 174.370 176.300 -0.552 0.000 1.123 72 R CA -1.060 54.879 56.100 -0.269 0.000 1.020 72 R CB 2.276 32.522 30.300 -0.091 0.000 1.206 72 R HN 0.346 nan 8.270 nan 0.000 0.491 73 Y N -0.303 119.995 120.300 -0.004 0.000 2.536 73 Y HA 0.516 5.066 4.550 0.000 0.000 0.347 73 Y C -0.044 175.851 175.900 -0.008 0.000 1.000 73 Y CA -0.899 57.197 58.100 -0.008 0.000 1.051 73 Y CB 2.083 40.538 38.460 -0.008 0.000 1.259 73 Y HN 0.273 nan 8.280 nan 0.000 0.468 74 R N 1.416 121.995 120.500 0.131 0.000 2.574 74 R HA 0.826 5.165 4.340 -0.000 0.000 0.288 74 R C -1.434 174.900 176.300 0.056 0.000 1.004 74 R CA -0.793 55.347 56.100 0.066 0.000 0.895 74 R CB 1.379 31.695 30.300 0.027 0.000 1.191 74 R HN 0.860 nan 8.270 nan 0.000 0.444 75 A N 5.136 127.978 122.820 0.036 0.000 2.401 75 A HA 0.453 4.773 4.320 -0.000 0.000 0.259 75 A C -0.606 176.984 177.584 0.009 0.000 1.103 75 A CA -0.342 51.703 52.037 0.012 0.000 0.789 75 A CB 0.362 19.364 19.000 0.005 0.000 1.035 75 A HN 0.651 nan 8.150 nan 0.000 0.491 76 L N 2.353 123.574 121.223 -0.003 0.000 2.341 76 L HA 0.481 4.821 4.340 -0.000 0.000 0.278 76 L C 1.474 178.341 176.870 -0.004 0.000 1.005 76 L CA -0.520 54.318 54.840 -0.002 0.000 0.818 76 L CB 2.075 44.130 42.059 -0.006 0.000 1.259 76 L HN 0.886 nan 8.230 nan 0.000 0.418 77 G N 1.048 109.852 108.800 0.006 0.000 2.572 77 G HA2 -0.093 3.866 3.960 -0.000 0.000 0.216 77 G HA3 -0.093 3.866 3.960 -0.000 0.000 0.216 77 G C 1.481 176.385 174.900 0.007 0.000 1.133 77 G CA 0.830 45.938 45.100 0.014 0.000 0.791 77 G HN 0.782 nan 8.290 nan 0.000 0.538 78 A N 1.370 124.189 122.820 -0.002 0.000 1.884 78 A HA -0.145 4.175 4.320 -0.000 0.000 0.219 78 A C 2.200 179.778 177.584 -0.010 0.000 1.197 78 A CA 1.980 54.013 52.037 -0.006 0.000 0.637 78 A CB -0.333 18.660 19.000 -0.011 0.000 0.827 78 A HN 0.308 nan 8.150 nan 0.000 0.450 79 E N -0.180 120.008 120.200 -0.020 0.000 2.208 79 E HA -0.061 4.289 4.350 -0.000 0.000 0.193 79 E C 2.072 178.669 176.600 -0.005 0.000 0.988 79 E CA 0.546 56.929 56.400 -0.029 0.000 0.828 79 E CB -0.348 29.320 29.700 -0.054 0.000 0.763 79 E HN 0.687 nan 8.360 nan 0.000 0.478 80 L N 1.201 122.430 121.223 0.011 0.000 2.027 80 L HA -0.176 4.164 4.340 -0.000 0.000 0.206 80 L C 2.006 178.908 176.870 0.052 0.000 1.074 80 L CA 0.990 55.862 54.840 0.053 0.000 0.745 80 L CB -0.526 41.580 42.059 0.078 0.000 0.898 80 L HN 0.097 nan 8.230 nan 0.000 0.433 81 N N 0.399 119.118 118.700 0.032 0.000 2.084 81 N HA -0.219 4.521 4.740 -0.000 0.000 0.190 81 N C 1.731 177.251 175.510 0.018 0.000 1.030 81 N CA 1.212 54.277 53.050 0.024 0.000 0.849 81 N CB -0.280 38.216 38.487 0.015 0.000 1.012 81 N HN 0.304 nan 8.380 nan 0.000 0.423 82 K N 0.576 120.981 120.400 0.008 0.000 2.057 82 K HA -0.067 4.253 4.320 -0.000 0.000 0.207 82 K C 1.560 178.168 176.600 0.014 0.000 1.049 82 K CA 1.408 57.695 56.287 -0.000 0.000 0.931 82 K CB -0.062 32.427 32.500 -0.019 0.000 0.714 82 K HN 0.084 nan 8.250 nan 0.000 0.440 83 T N 0.733 115.307 114.554 0.033 0.000 2.777 83 T HA -0.086 4.264 4.350 -0.000 0.000 0.266 83 T C 1.882 176.631 174.700 0.082 0.000 1.040 83 T CA 1.258 63.409 62.100 0.085 0.000 1.141 83 T CB -0.256 68.698 68.868 0.143 0.000 0.868 83 T HN 0.410 nan 8.240 nan 0.000 0.444 84 A N 1.794 124.651 122.820 0.061 0.000 1.902 84 A HA -0.105 4.215 4.320 -0.000 0.000 0.217 84 A C 2.386 179.979 177.584 0.014 0.000 1.181 84 A CA 1.307 53.367 52.037 0.039 0.000 0.623 84 A CB -0.488 18.534 19.000 0.037 0.000 0.818 84 A HN 0.374 nan 8.150 nan 0.000 0.443 85 R N -0.932 119.575 120.500 0.012 0.000 2.083 85 R HA -0.109 4.231 4.340 -0.000 0.000 0.237 85 R C 2.307 178.602 176.300 -0.009 0.000 1.137 85 R CA 1.967 58.066 56.100 -0.001 0.000 0.951 85 R CB -0.787 29.513 30.300 -0.001 0.000 0.851 85 R HN 0.554 nan 8.270 nan 0.000 0.434 86 T N 1.646 116.203 114.554 0.005 0.000 2.777 86 T HA -0.066 4.284 4.350 -0.000 0.000 0.266 86 T C 1.897 176.581 174.700 -0.026 0.000 1.040 86 T CA 1.013 63.116 62.100 0.005 0.000 1.141 86 T CB -0.130 68.763 68.868 0.042 0.000 0.868 86 T HN 0.137 nan 8.240 nan 0.000 0.444 87 L N 0.541 121.752 121.223 -0.020 0.000 2.141 87 L HA -0.051 4.289 4.340 -0.000 0.000 0.209 87 L C 2.735 179.518 176.870 -0.146 0.000 1.094 87 L CA 1.303 56.088 54.840 -0.092 0.000 0.763 87 L CB -0.517 41.507 42.059 -0.058 0.000 0.908 87 L HN 0.315 nan 8.230 nan 0.000 0.437 88 E N 0.370 120.516 120.200 -0.090 0.000 2.072 88 E HA -0.246 4.104 4.350 -0.000 0.000 0.191 88 E C 2.373 178.908 176.600 -0.108 0.000 0.985 88 E CA 0.923 57.270 56.400 -0.089 0.000 0.801 88 E CB 0.090 29.761 29.700 -0.048 0.000 0.750 88 E HN 0.244 nan 8.360 nan 0.000 0.452 89 R N 0.493 120.938 120.500 -0.091 0.000 2.080 89 R HA -0.160 4.179 4.340 -0.000 0.000 0.236 89 R C 2.322 178.532 176.300 -0.149 0.000 1.137 89 R CA 1.693 57.742 56.100 -0.085 0.000 0.943 89 R CB -0.319 29.949 30.300 -0.053 0.000 0.846 89 R HN 0.220 nan 8.270 nan 0.000 0.431 90 I N 0.115 120.547 120.570 -0.230 0.000 2.226 90 I HA -0.181 3.989 4.170 -0.000 0.000 0.245 90 I C 2.495 178.171 176.117 -0.735 0.000 1.100 90 I CA 1.457 62.497 61.300 -0.433 0.000 1.374 90 I CB -0.619 37.097 38.000 -0.474 0.000 1.057 90 I HN 0.429 nan 8.210 nan 0.000 0.413 91 G N 0.475 108.922 108.800 -0.589 0.000 2.418 91 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.217 91 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.217 91 G C 1.867 176.667 174.900 -0.166 0.000 1.158 91 G CA 0.806 45.635 45.100 -0.453 0.000 0.771 91 G HN 0.490 nan 8.290 nan 0.000 0.545 92 A N 0.538 123.285 122.820 -0.122 0.000 1.933 92 A HA -0.001 4.319 4.320 -0.000 0.000 0.218 92 A C 2.128 179.721 177.584 0.014 0.000 1.175 92 A CA 1.996 54.013 52.037 -0.033 0.000 0.628 92 A CB -0.406 18.573 19.000 -0.035 0.000 0.814 92 A HN 0.457 nan 8.150 nan 0.000 0.444 93 E N -1.256 118.942 120.200 -0.004 0.000 2.072 93 E HA -0.207 4.142 4.350 -0.000 0.000 0.191 93 E C 1.744 178.486 176.600 0.237 0.000 0.985 93 E CA 1.275 57.726 56.400 0.085 0.000 0.801 93 E CB -0.165 29.577 29.700 0.070 0.000 0.750 93 E HN 0.782 nan 8.360 nan 0.000 0.452 94 W N 1.474 122.780 121.300 0.011 0.000 2.358 94 W HA -0.137 4.523 4.660 -0.000 0.000 0.303 94 W C 1.855 178.377 176.519 0.005 0.000 1.208 94 W CA 0.752 58.101 57.345 0.007 0.000 1.274 94 W CB -0.986 28.477 29.460 0.006 0.000 1.138 94 W HN 0.171 nan 8.180 nan 0.000 0.515 95 D N -0.604 119.944 120.400 0.246 0.000 2.117 95 D HA -0.134 4.505 4.640 -0.000 0.000 0.197 95 D C 2.198 178.556 176.300 0.096 0.000 0.987 95 D CA 1.353 55.436 54.000 0.138 0.000 0.829 95 D CB -0.383 40.472 40.800 0.092 0.000 0.961 95 D HN 0.184 nan 8.370 nan 0.000 0.460 96 R N 0.276 120.831 120.500 0.091 0.000 2.081 96 R HA 0.011 4.351 4.340 -0.000 0.000 0.235 96 R C 2.257 178.596 176.300 0.065 0.000 1.131 96 R CA 0.665 56.804 56.100 0.065 0.000 0.960 96 R CB -0.009 30.326 30.300 0.058 0.000 0.856 96 R HN 0.072 nan 8.270 nan 0.000 0.436 97 R N 0.765 121.318 120.500 0.087 0.000 2.075 97 R HA -0.079 4.261 4.340 -0.000 0.000 0.232 97 R C 2.260 178.585 176.300 0.040 0.000 1.126 97 R CA 0.857 56.995 56.100 0.065 0.000 0.963 97 R CB -0.790 29.557 30.300 0.078 0.000 0.858 97 R HN 0.159 nan 8.270 nan 0.000 0.435 98 L N 0.885 122.136 121.223 0.048 0.000 2.012 98 L HA -0.104 4.236 4.340 -0.000 0.000 0.210 98 L C 2.262 179.146 176.870 0.023 0.000 1.073 98 L CA 2.047 56.902 54.840 0.026 0.000 0.748 98 L CB -0.798 41.282 42.059 0.035 0.000 0.891 98 L HN 0.159 nan 8.230 nan 0.000 0.431 99 A N -0.837 122.002 122.820 0.031 0.000 1.902 99 A HA -0.121 4.199 4.320 -0.000 0.000 0.217 99 A C 2.436 180.031 177.584 0.019 0.000 1.181 99 A CA 1.783 53.834 52.037 0.024 0.000 0.623 99 A CB -1.107 17.909 19.000 0.027 0.000 0.818 99 A HN 0.537 nan 8.150 nan 0.000 0.443 100 A N -0.028 122.805 122.820 0.022 0.000 1.902 100 A HA -0.063 4.257 4.320 -0.000 0.000 0.217 100 A C 1.989 179.580 177.584 0.011 0.000 1.181 100 A CA 1.594 53.641 52.037 0.017 0.000 0.623 100 A CB -0.474 18.538 19.000 0.021 0.000 0.818 100 A HN 0.412 nan 8.150 nan 0.000 0.443 101 I N 0.111 120.686 120.570 0.008 0.000 2.286 101 I HA -0.216 3.954 4.170 -0.000 0.000 0.248 101 I C 2.363 178.480 176.117 0.001 0.000 1.115 101 I CA 2.037 63.338 61.300 0.001 0.000 1.392 101 I CB -1.147 36.849 38.000 -0.006 0.000 1.065 101 I HN 0.491 nan 8.210 nan 0.000 0.418 102 K N 0.683 121.085 120.400 0.003 0.000 2.097 102 K HA -0.196 4.124 4.320 -0.000 0.000 0.206 102 K C 2.104 178.706 176.600 0.003 0.000 1.049 102 K CA 1.248 57.537 56.287 0.003 0.000 0.933 102 K CB 0.099 32.602 32.500 0.005 0.000 0.717 102 K HN 0.187 nan 8.250 nan 0.000 0.442 103 Q N 0.385 120.188 119.800 0.005 0.000 2.123 103 Q HA -0.069 4.271 4.340 -0.000 0.000 0.199 103 Q C 2.105 178.107 176.000 0.003 0.000 0.966 103 Q CA 0.860 56.666 55.803 0.005 0.000 0.845 103 Q CB -0.063 28.679 28.738 0.007 0.000 0.907 103 Q HN 0.373 nan 8.270 nan 0.000 0.439 104 I N 0.752 121.324 120.570 0.003 0.000 2.226 104 I HA -0.199 3.971 4.170 -0.000 0.000 0.245 104 I C 2.222 178.339 176.117 -0.000 0.000 1.100 104 I CA 1.284 62.585 61.300 0.001 0.000 1.374 104 I CB -1.500 36.501 38.000 0.001 0.000 1.057 104 I HN 0.027 nan 8.210 nan 0.000 0.413 105 A N 0.423 123.242 122.820 -0.001 0.000 1.933 105 A HA -0.190 4.130 4.320 -0.000 0.000 0.218 105 A C 2.213 179.796 177.584 -0.002 0.000 1.175 105 A CA 1.370 53.405 52.037 -0.003 0.000 0.628 105 A CB -0.582 18.416 19.000 -0.004 0.000 0.814 105 A HN 0.493 nan 8.150 nan 0.000 0.444 106 E N 0.760 120.960 120.200 -0.000 0.000 2.153 106 E HA -0.079 4.271 4.350 -0.000 0.000 0.194 106 E C 1.474 178.074 176.600 0.000 0.000 0.988 106 E CA 0.736 57.136 56.400 0.000 0.000 0.811 106 E CB -0.200 29.501 29.700 0.001 0.000 0.746 106 E HN 0.722 nan 8.360 nan 0.000 0.466 109 E N 0.000 120.199 120.200 -0.001 0.000 2.725 109 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 109 E CA 0.000 56.399 56.400 -0.001 0.000 0.976 109 E CB 0.000 29.700 29.700 -0.001 0.000 0.812 109 E HN 0.000 nan 8.360 nan 0.000 0.440