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 2hgu_1_R DATA FIRST_RESID 3 DATA SEQUENCE RLTAYERRKF RVRNRIKRTG RLRLSVFRSL KHIYAQIIDD EKGVTLVSAS DATA SEQUENCE SLALKLKGNK TEVARQVGRA LAEKALALGI KQVAFDRGPY KYHGRVKALA DATA SEQUENCE EGAREGGLEF 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 3 R HA 0.000 nan 4.340 nan 0.000 0.208 3 R C 0.000 176.311 176.300 0.018 0.000 0.893 3 R CA 0.000 56.033 56.100 -0.112 0.000 0.921 3 R CB 0.000 30.261 30.300 -0.065 0.000 0.687 4 L N 2.234 123.488 121.223 0.051 0.000 2.034 4 L HA -0.156 4.184 4.340 0.000 0.000 0.217 4 L C 2.127 179.066 176.870 0.115 0.000 1.077 4 L CA 2.563 57.464 54.840 0.101 0.000 0.769 4 L CB -1.596 40.499 42.059 0.061 0.000 0.890 4 L HN 0.550 nan 8.230 nan 0.000 0.435 5 T N 0.876 115.475 114.554 0.076 0.000 2.170 5 T HA -0.311 4.039 4.350 0.000 0.000 0.188 5 T C 1.805 176.574 174.700 0.114 0.000 1.745 5 T CA 1.810 63.954 62.100 0.074 0.000 1.259 5 T CB -0.520 68.374 68.868 0.044 0.000 0.871 5 T HN 0.488 nan 8.240 nan 0.000 0.378 6 A N -0.540 122.350 122.820 0.116 0.000 2.119 6 A HA 0.036 4.356 4.320 0.000 0.000 0.217 6 A C 2.062 179.778 177.584 0.220 0.000 1.153 6 A CA 1.010 53.137 52.037 0.151 0.000 0.692 6 A CB -1.080 17.991 19.000 0.119 0.000 0.799 6 A HN 0.726 nan 8.150 nan 0.000 0.458 7 Y N 0.342 120.672 120.300 0.050 0.000 2.097 7 Y HA -0.275 4.275 4.550 0.000 0.000 0.282 7 Y C 2.613 178.547 175.900 0.056 0.000 1.152 7 Y CA 1.784 59.908 58.100 0.041 0.000 1.136 7 Y CB -0.004 38.475 38.460 0.031 0.000 0.975 7 Y HN 0.448 nan 8.280 nan 0.000 0.498 8 E N -0.319 120.014 120.200 0.221 0.000 2.021 8 E HA -0.348 4.002 4.350 0.000 0.000 0.200 8 E C 2.039 178.756 176.600 0.195 0.000 1.015 8 E CA 1.253 57.744 56.400 0.151 0.000 0.824 8 E CB -0.300 29.483 29.700 0.139 0.000 0.762 8 E HN 0.195 nan 8.360 nan 0.000 0.454 9 R N 1.326 121.975 120.500 0.248 0.000 2.313 9 R HA -0.322 4.018 4.340 0.000 0.000 0.218 9 R C 1.965 178.478 176.300 0.356 0.000 1.104 9 R CA 2.603 58.958 56.100 0.426 0.000 0.793 9 R CB -0.914 29.554 30.300 0.279 0.000 0.964 9 R HN 0.119 nan 8.270 nan 0.000 0.377 10 R N -0.405 120.149 120.500 0.091 0.000 2.097 10 R HA -0.169 4.171 4.340 0.000 0.000 0.236 10 R C 2.385 178.588 176.300 -0.162 0.000 1.135 10 R CA 2.299 58.330 56.100 -0.115 0.000 0.934 10 R CB -0.421 29.814 30.300 -0.108 0.000 0.846 10 R HN 0.186 nan 8.270 nan 0.000 0.431 11 K N 0.165 120.520 120.400 -0.076 0.000 2.286 11 K HA -0.177 4.143 4.320 0.000 0.000 0.203 11 K C 1.670 178.283 176.600 0.021 0.000 1.045 11 K CA 1.319 57.571 56.287 -0.059 0.000 0.935 11 K CB -0.395 32.082 32.500 -0.038 0.000 0.737 11 K HN 0.243 nan 8.250 nan 0.000 0.460 12 F N 0.037 119.986 119.950 -0.003 0.000 2.031 12 F HA -0.150 4.377 4.527 0.000 0.000 0.295 12 F C 2.065 177.872 175.800 0.012 0.000 1.133 12 F CA 1.391 59.397 58.000 0.011 0.000 1.188 12 F CB -0.989 38.025 39.000 0.023 0.000 0.974 12 F HN -0.159 nan 8.300 nan 0.000 0.473 13 R N 0.711 120.693 120.500 -0.864 0.000 2.127 13 R HA -0.094 4.246 4.340 0.000 0.000 0.238 13 R C 2.160 178.327 176.300 -0.222 0.000 1.134 13 R CA 1.335 57.053 56.100 -0.637 0.000 0.975 13 R CB -0.662 29.116 30.300 -0.871 0.000 0.865 13 R HN 0.389 nan 8.270 nan 0.000 0.447 14 V N 1.051 120.844 119.914 -0.201 0.000 2.227 14 V HA -0.384 3.736 4.120 0.000 0.000 0.249 14 V C 2.353 178.418 176.094 -0.048 0.000 1.046 14 V CA 2.180 64.412 62.300 -0.114 0.000 1.015 14 V CB -0.343 31.416 31.823 -0.107 0.000 0.648 14 V HN 0.421 nan 8.190 nan 0.000 0.460 15 R N 0.916 121.409 120.500 -0.012 0.000 2.115 15 R HA -0.100 4.240 4.340 0.000 0.000 0.230 15 R C 1.977 178.292 176.300 0.024 0.000 1.111 15 R CA 1.505 57.610 56.100 0.008 0.000 0.976 15 R CB -1.539 28.774 30.300 0.023 0.000 0.870 15 R HN 0.897 nan 8.270 nan 0.000 0.445 16 N N 1.157 119.885 118.700 0.047 0.000 2.062 16 N HA -0.216 4.524 4.740 0.000 0.000 0.191 16 N C 1.940 177.475 175.510 0.041 0.000 1.042 16 N CA 0.901 53.986 53.050 0.057 0.000 0.845 16 N CB -0.563 37.987 38.487 0.105 0.000 1.024 16 N HN 0.166 nan 8.380 nan 0.000 0.424 17 R N 0.855 121.377 120.500 0.037 0.000 2.143 17 R HA -0.202 4.138 4.340 0.000 0.000 0.239 17 R C 2.200 178.526 176.300 0.042 0.000 1.126 17 R CA 1.937 58.069 56.100 0.053 0.000 0.927 17 R CB -0.579 29.731 30.300 0.017 0.000 0.860 17 R HN 0.156 nan 8.270 nan 0.000 0.433 18 I N 2.088 122.667 120.570 0.014 0.000 2.093 18 I HA -0.422 3.748 4.170 0.000 0.000 0.239 18 I C 2.625 178.751 176.117 0.015 0.000 1.026 18 I CA 1.902 63.206 61.300 0.007 0.000 1.295 18 I CB -0.722 37.274 38.000 -0.006 0.000 1.007 18 I HN 0.307 nan 8.210 nan 0.000 0.401 19 K N 0.806 121.214 120.400 0.015 0.000 2.097 19 K HA -0.222 4.098 4.320 0.000 0.000 0.214 19 K C 0.573 177.179 176.600 0.010 0.000 1.052 19 K CA 1.205 57.498 56.287 0.011 0.000 0.932 19 K CB -0.350 32.157 32.500 0.012 0.000 0.716 19 K HN 0.158 nan 8.250 nan 0.000 0.455 20 R N 1.007 121.517 120.500 0.017 0.000 2.474 20 R HA -0.117 4.223 4.340 0.000 0.000 0.275 20 R C 0.087 176.398 176.300 0.018 0.000 0.945 20 R CA 1.029 57.139 56.100 0.015 0.000 1.115 20 R CB -0.772 29.564 30.300 0.059 0.000 0.874 20 R HN 0.421 nan 8.270 nan 0.000 0.421 21 T N -1.106 113.452 114.554 0.007 0.000 3.298 21 T HA 0.406 4.756 4.350 0.000 0.000 0.318 21 T C 0.457 175.161 174.700 0.007 0.000 1.165 21 T CA -0.478 61.628 62.100 0.009 0.000 1.557 21 T CB 1.254 70.124 68.868 0.003 0.000 0.898 21 T HN 0.576 nan 8.240 nan 0.000 0.585 22 G N 1.243 110.056 108.800 0.022 0.000 4.683 22 G HA2 0.472 4.432 3.960 0.000 0.000 0.273 22 G HA3 0.472 4.432 3.960 0.000 0.000 0.273 22 G C 0.623 175.543 174.900 0.034 0.000 1.065 22 G CA -0.419 44.695 45.100 0.023 0.000 0.837 22 G HN 0.565 nan 8.290 nan 0.000 0.526 23 R N -1.929 118.586 120.500 0.026 0.000 1.193 23 R HA -0.239 4.101 4.340 0.000 0.000 0.018 23 R C -0.058 176.255 176.300 0.022 0.000 0.960 23 R CA 2.073 58.186 56.100 0.021 0.000 1.987 23 R CB -1.671 28.639 30.300 0.016 0.000 0.132 23 R HN 0.389 nan 8.270 nan 0.000 0.732 24 L N 0.852 122.092 121.223 0.029 0.000 2.298 24 L HA 0.742 5.082 4.340 0.000 0.000 0.268 24 L C -0.069 176.816 176.870 0.025 0.000 1.010 24 L CA -0.351 54.500 54.840 0.018 0.000 0.812 24 L CB 1.602 43.665 42.059 0.005 0.000 1.331 24 L HN 0.472 nan 8.230 nan 0.000 0.450 25 R N 0.250 120.745 120.500 -0.009 0.000 2.710 25 R HA 0.681 5.021 4.340 0.000 0.000 0.270 25 R C -1.731 174.517 176.300 -0.086 0.000 1.021 25 R CA -0.838 55.237 56.100 -0.041 0.000 0.889 25 R CB 1.333 31.621 30.300 -0.021 0.000 1.243 25 R HN 0.392 nan 8.270 nan 0.000 0.464 26 L N 1.837 122.977 121.223 -0.138 0.000 2.287 26 L HA 0.444 4.784 4.340 0.000 0.000 0.287 26 L C -0.310 176.470 176.870 -0.150 0.000 1.022 26 L CA -0.048 54.705 54.840 -0.146 0.000 0.814 26 L CB 1.859 43.822 42.059 -0.161 0.000 1.217 26 L HN 0.927 nan 8.230 nan 0.000 0.420 27 S N 5.610 121.224 115.700 -0.143 0.000 4.120 27 S HA 0.088 4.558 4.470 0.000 0.000 0.196 27 S C 0.237 174.768 174.600 -0.116 0.000 1.447 27 S CA -0.434 57.680 58.200 -0.143 0.000 0.939 27 S CB -0.538 62.574 63.200 -0.147 0.000 1.496 27 S HN 0.607 nan 8.310 nan 0.000 0.460 28 V N 4.162 124.012 119.914 -0.107 0.000 2.790 28 V HA 0.067 4.187 4.120 0.000 0.000 0.304 28 V C 0.125 176.226 176.094 0.011 0.000 1.142 28 V CA 0.953 63.220 62.300 -0.055 0.000 1.282 28 V CB 0.009 31.768 31.823 -0.108 0.000 0.877 28 V HN 0.793 nan 8.190 nan 0.000 0.504 29 F N 7.110 127.012 119.950 -0.080 0.000 2.850 29 F HA 0.520 5.047 4.527 0.000 0.000 0.329 29 F C 0.959 176.777 175.800 0.031 0.000 1.182 29 F CA -0.476 57.478 58.000 -0.077 0.000 1.270 29 F CB -0.567 38.340 39.000 -0.156 0.000 0.979 29 F HN 0.836 nan 8.300 nan 0.000 0.506 30 R N -0.547 120.150 120.500 0.328 0.000 3.819 30 R HA -0.261 4.079 4.340 0.000 0.000 0.488 30 R C 0.722 177.286 176.300 0.440 0.000 0.241 30 R CA 0.934 57.260 56.100 0.377 0.000 1.530 30 R CB -1.577 28.973 30.300 0.416 0.000 1.019 30 R HN 0.330 nan 8.270 nan 0.000 0.557 31 S N -0.371 115.551 115.700 0.371 0.000 3.945 31 S HA -0.204 4.266 4.470 0.000 0.000 0.299 31 S C 1.531 176.242 174.600 0.186 0.000 1.704 31 S CA 0.819 59.138 58.200 0.199 0.000 1.427 31 S CB 0.073 63.268 63.200 -0.008 0.000 0.495 31 S HN 0.318 nan 8.310 nan 0.000 0.308 32 L N 2.393 123.677 121.223 0.102 0.000 1.953 32 L HA -0.016 4.324 4.340 0.000 0.000 0.246 32 L C 2.409 179.311 176.870 0.055 0.000 1.050 32 L CA 1.825 56.702 54.840 0.061 0.000 1.041 32 L CB -0.657 41.420 42.059 0.031 0.000 0.983 32 L HN 0.742 nan 8.230 nan 0.000 0.478 33 K N -1.346 119.068 120.400 0.023 0.000 2.442 33 K HA -0.256 4.064 4.320 0.000 0.000 0.200 33 K C 1.829 178.406 176.600 -0.037 0.000 1.045 33 K CA 1.102 57.376 56.287 -0.022 0.000 0.937 33 K CB -0.325 32.157 32.500 -0.030 0.000 0.757 33 K HN 0.378 nan 8.250 nan 0.000 0.474 34 H N 1.452 120.468 119.070 -0.090 0.000 2.419 34 H HA -0.142 4.414 4.556 0.000 0.000 0.297 34 H C 0.410 175.600 175.328 -0.229 0.000 1.044 34 H CA 1.349 57.316 56.048 -0.135 0.000 1.178 34 H CB -0.452 29.308 29.762 -0.004 0.000 1.407 34 H HN 0.031 nan 8.280 nan 0.000 0.574 35 I N 0.164 120.686 120.570 -0.080 0.000 2.969 35 I HA -0.218 3.952 4.170 0.000 0.000 0.226 35 I C -1.199 174.859 176.117 -0.098 0.000 0.934 35 I CA 1.533 62.796 61.300 -0.062 0.000 2.519 35 I CB -0.426 37.599 38.000 0.042 0.000 0.774 35 I HN 0.576 nan 8.210 nan 0.000 0.366 36 Y N 5.853 126.036 120.300 -0.195 0.000 2.101 36 Y HA 0.496 5.046 4.550 0.000 0.000 0.312 36 Y C -0.986 174.934 175.900 0.032 0.000 1.256 36 Y CA -0.774 57.229 58.100 -0.162 0.000 1.540 36 Y CB -0.034 38.200 38.460 -0.376 0.000 1.304 36 Y HN 0.864 nan 8.280 nan 0.000 0.375 37 A N 6.161 128.889 122.820 -0.153 0.000 2.252 37 A HA 0.673 4.993 4.320 0.000 0.000 0.309 37 A C -0.443 176.893 177.584 -0.415 0.000 1.285 37 A CA -0.277 51.626 52.037 -0.224 0.000 0.900 37 A CB 0.450 19.390 19.000 -0.099 0.000 1.157 37 A HN 0.679 nan 8.150 nan 0.000 0.536 38 Q N 2.277 121.830 119.800 -0.412 0.000 2.387 38 Q HA 0.800 5.140 4.340 0.000 0.000 0.273 38 Q C -1.384 174.507 176.000 -0.183 0.000 1.089 38 Q CA -0.654 54.941 55.803 -0.347 0.000 0.824 38 Q CB 1.517 30.007 28.738 -0.413 0.000 1.367 38 Q HN 0.572 nan 8.270 nan 0.000 0.443 39 I N 2.118 122.614 120.570 -0.123 0.000 2.498 39 I HA 0.530 4.700 4.170 0.000 0.000 0.301 39 I C -0.558 175.523 176.117 -0.060 0.000 0.984 39 I CA -0.928 60.322 61.300 -0.083 0.000 1.204 39 I CB 1.263 39.228 38.000 -0.058 0.000 1.362 39 I HN 0.641 nan 8.210 nan 0.000 0.471 40 I N 2.700 123.241 120.570 -0.047 0.000 3.458 40 I HA 0.347 4.517 4.170 0.000 0.000 0.316 40 I C -0.449 175.656 176.117 -0.019 0.000 1.202 40 I CA -0.316 60.966 61.300 -0.030 0.000 0.929 40 I CB 1.814 39.794 38.000 -0.032 0.000 1.340 40 I HN 0.740 nan 8.210 nan 0.000 0.481 41 D N -0.177 120.217 120.400 -0.011 0.000 3.604 41 D HA 0.219 4.859 4.640 0.000 0.000 0.181 41 D C -0.736 175.563 176.300 -0.001 0.000 1.161 41 D CA 0.010 54.009 54.000 -0.003 0.000 1.302 41 D CB -0.732 40.068 40.800 -0.001 0.000 1.058 41 D HN 0.362 nan 8.370 nan 0.000 0.348 42 D N 0.168 120.568 120.400 0.001 0.000 2.210 42 D HA 0.074 4.714 4.640 0.000 0.000 0.249 42 D C -0.244 176.055 176.300 -0.002 0.000 1.078 42 D CA -0.306 53.694 54.000 0.001 0.000 0.875 42 D CB 0.923 41.725 40.800 0.002 0.000 1.175 42 D HN 0.046 nan 8.370 nan 0.000 0.440 43 E N 3.088 123.287 120.200 -0.003 0.000 2.710 43 E HA -0.064 4.286 4.350 0.000 0.000 0.299 43 E C 0.431 177.030 176.600 -0.001 0.000 1.132 43 E CA 0.117 56.515 56.400 -0.003 0.000 1.220 43 E CB -0.194 29.503 29.700 -0.004 0.000 1.058 43 E HN 0.438 nan 8.360 nan 0.000 0.472 44 K N -0.377 120.023 120.400 -0.001 0.000 2.366 44 K HA -0.008 4.312 4.320 0.000 0.000 0.198 44 K C 1.263 177.863 176.600 0.001 0.000 1.044 44 K CA 0.693 56.980 56.287 0.000 0.000 0.973 44 K CB 0.357 32.858 32.500 0.001 0.000 0.767 44 K HN 0.526 nan 8.250 nan 0.000 0.475 45 G N 1.246 110.046 108.800 -0.000 0.000 2.138 45 G HA2 -0.218 3.742 3.960 0.000 0.000 0.193 45 G HA3 -0.218 3.742 3.960 0.000 0.000 0.193 45 G C 0.119 175.020 174.900 0.001 0.000 0.998 45 G CA 0.150 45.250 45.100 0.001 0.000 0.668 45 G HN 0.153 nan 8.290 nan 0.000 0.516 46 V N -1.997 117.917 119.914 -0.001 0.000 2.850 46 V HA 0.995 5.115 4.120 0.000 0.000 0.315 46 V C 0.312 176.403 176.094 -0.004 0.000 1.064 46 V CA -0.167 62.133 62.300 -0.001 0.000 0.979 46 V CB 1.709 33.532 31.823 -0.001 0.000 1.039 46 V HN 0.336 nan 8.190 nan 0.000 0.452 47 T N 2.227 116.779 114.554 -0.003 0.000 2.864 47 T HA 0.738 5.088 4.350 0.000 0.000 0.289 47 T C 0.262 174.958 174.700 -0.007 0.000 1.082 47 T CA -0.486 61.609 62.100 -0.008 0.000 1.009 47 T CB 1.979 70.845 68.868 -0.005 0.000 1.234 47 T HN 0.638 nan 8.240 nan 0.000 0.526 48 L N -0.117 121.099 121.223 -0.012 0.000 3.534 48 L HA 0.635 4.975 4.340 0.000 0.000 0.174 48 L C -0.063 176.804 176.870 -0.005 0.000 1.215 48 L CA -0.374 54.461 54.840 -0.008 0.000 0.857 48 L CB 0.036 42.088 42.059 -0.012 0.000 1.502 48 L HN 0.335 nan 8.230 nan 0.000 0.614 49 V N 0.669 120.575 119.914 -0.014 0.000 2.555 49 V HA 0.522 4.642 4.120 0.000 0.000 0.302 49 V C -0.579 175.502 176.094 -0.021 0.000 1.038 49 V CA -0.424 61.872 62.300 -0.006 0.000 0.887 49 V CB 1.964 33.784 31.823 -0.004 0.000 0.991 49 V HN 0.427 nan 8.190 nan 0.000 0.434 50 S N 6.206 121.922 115.700 0.026 0.000 2.466 50 S HA 0.690 5.160 4.470 0.000 0.000 0.313 50 S C 0.845 175.550 174.600 0.174 0.000 1.078 50 S CA 0.041 58.286 58.200 0.075 0.000 1.115 50 S CB 0.883 64.225 63.200 0.238 0.000 1.006 50 S HN 1.892 nan 8.310 nan 0.000 0.487 51 A N 3.799 126.642 122.820 0.038 0.000 2.764 51 A HA -0.088 4.232 4.320 0.000 0.000 0.401 51 A C 1.140 178.836 177.584 0.187 0.000 0.802 51 A CA 1.690 53.788 52.037 0.101 0.000 1.500 51 A CB -1.637 17.386 19.000 0.039 0.000 0.724 51 A HN 2.035 nan 8.150 nan 0.000 0.501 52 S N -1.356 114.484 115.700 0.233 0.000 2.519 52 S HA 0.589 5.059 4.470 0.000 0.000 0.309 52 S C 0.123 174.732 174.600 0.014 0.000 1.100 52 S CA 0.234 58.495 58.200 0.102 0.000 1.059 52 S CB 1.643 64.877 63.200 0.056 0.000 1.008 52 S HN 1.748 nan 8.310 nan 0.000 0.478 53 S N 3.332 118.996 115.700 -0.060 0.000 2.688 53 S HA 0.108 4.578 4.470 0.000 0.000 0.248 53 S C 0.781 175.299 174.600 -0.136 0.000 1.361 53 S CA -0.217 57.886 58.200 -0.161 0.000 0.979 53 S CB -0.403 62.731 63.200 -0.109 0.000 0.947 53 S HN 1.132 nan 8.310 nan 0.000 0.545 54 L N 0.358 121.504 121.223 -0.128 0.000 2.848 54 L HA 0.502 4.842 4.340 0.000 0.000 0.240 54 L C 1.027 177.862 176.870 -0.060 0.000 1.232 54 L CA -0.137 54.647 54.840 -0.094 0.000 1.031 54 L CB -0.979 41.019 42.059 -0.101 0.000 1.338 54 L HN 0.723 nan 8.230 nan 0.000 0.509 55 A N 1.095 123.884 122.820 -0.051 0.000 3.076 55 A HA 0.218 4.538 4.320 0.000 0.000 0.269 55 A C 0.933 178.502 177.584 -0.025 0.000 1.916 55 A CA -0.282 51.734 52.037 -0.035 0.000 1.492 55 A CB -1.142 17.840 19.000 -0.030 0.000 1.000 55 A HN 0.357 nan 8.150 nan 0.000 0.615 56 L N 0.350 121.558 121.223 -0.025 0.000 2.088 56 L HA -0.173 4.167 4.340 0.000 0.000 0.206 56 L C 1.925 178.788 176.870 -0.013 0.000 1.188 56 L CA 1.914 56.743 54.840 -0.018 0.000 0.834 56 L CB -0.449 41.600 42.059 -0.017 0.000 0.994 56 L HN 0.848 nan 8.230 nan 0.000 0.691 57 K N -1.801 118.593 120.400 -0.010 0.000 1.424 57 K HA -0.020 4.300 4.320 0.000 0.000 0.093 57 K C -0.820 175.776 176.600 -0.006 0.000 2.275 57 K CA 0.042 56.325 56.287 -0.008 0.000 1.003 57 K CB 0.419 32.916 32.500 -0.006 0.000 2.490 57 K HN 0.361 nan 8.250 nan 0.000 0.346 58 L N 2.668 123.888 121.223 -0.005 0.000 4.863 58 L HA 0.167 4.507 4.340 0.000 0.000 0.225 58 L C -1.066 175.802 176.870 -0.002 0.000 1.122 58 L CA 0.272 55.110 54.840 -0.004 0.000 1.338 58 L CB -0.373 41.684 42.059 -0.002 0.000 1.692 58 L HN 0.082 nan 8.230 nan 0.000 0.661 59 K N 0.410 120.808 120.400 -0.003 0.000 2.773 59 K HA 0.369 4.689 4.320 0.000 0.000 0.222 59 K C 1.451 178.051 176.600 0.000 0.000 0.985 59 K CA 0.734 57.020 56.287 -0.002 0.000 1.126 59 K CB -0.275 32.223 32.500 -0.003 0.000 0.919 59 K HN 0.597 nan 8.250 nan 0.000 0.487 60 G N 0.868 109.668 108.800 0.000 0.000 2.679 60 G HA2 -0.089 3.871 3.960 0.000 0.000 0.202 60 G HA3 -0.089 3.871 3.960 0.000 0.000 0.202 60 G C 0.062 174.963 174.900 0.003 0.000 1.566 60 G CA -0.682 44.419 45.100 0.001 0.000 1.074 60 G HN 0.273 nan 8.290 nan 0.000 0.564 61 N N 1.646 120.348 118.700 0.004 0.000 3.059 61 N HA 0.048 4.788 4.740 0.000 0.000 0.321 61 N C -0.326 175.187 175.510 0.004 0.000 1.224 61 N CA 0.439 53.492 53.050 0.005 0.000 1.197 61 N CB 0.359 38.850 38.487 0.006 0.000 1.453 61 N HN 0.146 nan 8.380 nan 0.000 0.544 62 K N 0.597 120.998 120.400 0.003 0.000 2.724 62 K HA 0.168 4.488 4.320 0.000 0.000 0.198 62 K C 0.668 177.267 176.600 -0.002 0.000 1.099 62 K CA -0.248 56.039 56.287 0.001 0.000 1.025 62 K CB 0.262 32.762 32.500 0.001 0.000 1.509 62 K HN 0.043 nan 8.250 nan 0.000 0.564 63 T N 0.351 114.901 114.554 -0.007 0.000 3.139 63 T HA -0.105 4.245 4.350 0.000 0.000 0.267 63 T C 1.475 176.166 174.700 -0.015 0.000 1.164 63 T CA 1.190 63.278 62.100 -0.019 0.000 1.075 63 T CB 0.084 68.930 68.868 -0.037 0.000 0.904 63 T HN 0.271 nan 8.240 nan 0.000 0.540 64 E N 0.971 121.167 120.200 -0.007 0.000 2.190 64 E HA -0.023 4.327 4.350 0.000 0.000 0.191 64 E C 2.298 178.897 176.600 -0.001 0.000 0.978 64 E CA 0.397 56.796 56.400 -0.002 0.000 0.839 64 E CB -0.358 29.343 29.700 0.001 0.000 0.787 64 E HN 0.418 nan 8.360 nan 0.000 0.473 65 V N -0.708 119.206 119.914 -0.001 0.000 2.453 65 V HA -0.233 3.887 4.120 0.000 0.000 0.252 65 V C 2.076 178.171 176.094 0.001 0.000 1.068 65 V CA 1.756 64.056 62.300 -0.000 0.000 1.070 65 V CB -1.339 30.484 31.823 0.001 0.000 0.664 65 V HN 0.222 nan 8.190 nan 0.000 0.461 66 A N 1.845 124.663 122.820 -0.002 0.000 1.836 66 A HA -0.180 4.140 4.320 0.000 0.000 0.212 66 A C 2.338 179.919 177.584 -0.005 0.000 1.243 66 A CA 2.509 54.543 52.037 -0.005 0.000 0.620 66 A CB -1.016 17.975 19.000 -0.016 0.000 0.889 66 A HN 0.616 nan 8.150 nan 0.000 0.463 67 R N -0.193 120.303 120.500 -0.008 0.000 2.196 67 R HA -0.248 4.092 4.340 0.000 0.000 0.259 67 R C 2.140 178.445 176.300 0.008 0.000 1.154 67 R CA 2.632 58.733 56.100 0.001 0.000 0.976 67 R CB -0.993 29.311 30.300 0.007 0.000 0.888 67 R HN 0.713 nan 8.270 nan 0.000 0.453 68 Q N -0.231 119.573 119.800 0.006 0.000 1.891 68 Q HA -0.141 4.199 4.340 0.000 0.000 0.214 68 Q C 2.112 178.117 176.000 0.008 0.000 0.995 68 Q CA 2.405 58.212 55.803 0.007 0.000 0.866 68 Q CB -0.505 28.235 28.738 0.004 0.000 0.931 68 Q HN 0.311 nan 8.270 nan 0.000 0.422 69 V N 0.873 120.791 119.914 0.007 0.000 2.311 69 V HA -0.361 3.759 4.120 0.000 0.000 0.259 69 V C 2.172 178.273 176.094 0.013 0.000 1.086 69 V CA 2.146 64.453 62.300 0.012 0.000 1.078 69 V CB -1.550 30.283 31.823 0.015 0.000 0.668 69 V HN 0.609 nan 8.190 nan 0.000 0.452 70 G N 1.051 109.856 108.800 0.007 0.000 2.736 70 G HA2 -0.302 3.658 3.960 0.000 0.000 0.214 70 G HA3 -0.302 3.658 3.960 0.000 0.000 0.214 70 G C 1.382 176.289 174.900 0.012 0.000 1.327 70 G CA 1.218 46.321 45.100 0.004 0.000 0.818 70 G HN 0.582 nan 8.290 nan 0.000 0.611 71 R N 1.314 121.826 120.500 0.020 0.000 2.178 71 R HA -0.104 4.236 4.340 0.000 0.000 0.257 71 R C 2.505 178.818 176.300 0.022 0.000 1.163 71 R CA 2.092 58.211 56.100 0.031 0.000 0.981 71 R CB -1.444 28.879 30.300 0.039 0.000 0.878 71 R HN 0.407 nan 8.270 nan 0.000 0.454 72 A N 1.729 124.558 122.820 0.015 0.000 1.844 72 A HA -0.140 4.180 4.320 0.000 0.000 0.214 72 A C 2.039 179.631 177.584 0.013 0.000 1.217 72 A CA 1.765 53.809 52.037 0.012 0.000 0.644 72 A CB -0.865 18.142 19.000 0.011 0.000 0.850 72 A HN 0.217 nan 8.150 nan 0.000 0.456 73 L N -0.127 121.105 121.223 0.014 0.000 2.123 73 L HA -0.286 4.054 4.340 0.000 0.000 0.217 73 L C 2.944 179.817 176.870 0.005 0.000 1.081 73 L CA 2.082 56.929 54.840 0.011 0.000 0.772 73 L CB -2.058 40.004 42.059 0.007 0.000 0.890 73 L HN 0.520 nan 8.230 nan 0.000 0.437 74 A N 0.687 123.512 122.820 0.008 0.000 1.842 74 A HA -0.296 4.024 4.320 0.000 0.000 0.217 74 A C 2.272 179.867 177.584 0.017 0.000 1.206 74 A CA 2.200 54.244 52.037 0.013 0.000 0.630 74 A CB -0.871 18.144 19.000 0.025 0.000 0.839 74 A HN 0.653 nan 8.150 nan 0.000 0.447 75 E N 0.246 120.459 120.200 0.022 0.000 2.118 75 E HA -0.281 4.069 4.350 0.000 0.000 0.195 75 E C 1.966 178.575 176.600 0.014 0.000 0.992 75 E CA 1.427 57.840 56.400 0.021 0.000 0.804 75 E CB -0.528 29.183 29.700 0.019 0.000 0.741 75 E HN 0.712 nan 8.360 nan 0.000 0.458 76 K N 1.885 122.292 120.400 0.011 0.000 2.032 76 K HA -0.301 4.019 4.320 0.000 0.000 0.218 76 K C 2.236 178.841 176.600 0.008 0.000 1.054 76 K CA 2.113 58.406 56.287 0.010 0.000 0.941 76 K CB -0.545 31.962 32.500 0.012 0.000 0.720 76 K HN 0.193 nan 8.250 nan 0.000 0.449 77 A N 2.960 125.783 122.820 0.006 0.000 1.858 77 A HA -0.141 4.179 4.320 0.000 0.000 0.216 77 A C 2.313 179.900 177.584 0.006 0.000 1.190 77 A CA 1.517 53.556 52.037 0.002 0.000 0.617 77 A CB -0.895 18.101 19.000 -0.005 0.000 0.827 77 A HN 0.567 nan 8.150 nan 0.000 0.443 78 L N -0.211 121.018 121.223 0.010 0.000 2.095 78 L HA -0.338 4.002 4.340 0.000 0.000 0.229 78 L C 2.317 179.194 176.870 0.012 0.000 1.097 78 L CA 3.383 58.232 54.840 0.015 0.000 0.813 78 L CB -1.586 40.485 42.059 0.021 0.000 0.907 78 L HN 0.443 nan 8.230 nan 0.000 0.445 79 A N 0.193 123.019 122.820 0.010 0.000 1.822 79 A HA -0.108 4.212 4.320 0.000 0.000 0.214 79 A C 2.167 179.755 177.584 0.007 0.000 1.245 79 A CA 1.311 53.353 52.037 0.008 0.000 0.608 79 A CB -1.047 17.957 19.000 0.007 0.000 0.896 79 A HN 0.507 nan 8.150 nan 0.000 0.457 80 L N -0.783 120.444 121.223 0.006 0.000 2.285 80 L HA -0.316 4.024 4.340 0.000 0.000 0.224 80 L C 2.085 178.958 176.870 0.005 0.000 1.096 80 L CA 2.369 57.212 54.840 0.006 0.000 0.820 80 L CB -1.560 40.502 42.059 0.006 0.000 0.899 80 L HN 0.644 nan 8.230 nan 0.000 0.448 81 G N -3.236 105.566 108.800 0.004 0.000 3.377 81 G HA2 0.432 4.392 3.960 0.000 0.000 0.257 81 G HA3 0.432 4.392 3.960 0.000 0.000 0.257 81 G C 1.045 175.948 174.900 0.006 0.000 1.038 81 G CA 0.358 45.461 45.100 0.004 0.000 0.809 81 G HN 0.387 nan 8.290 nan 0.000 0.526 82 I N -1.573 119.001 120.570 0.007 0.000 4.903 82 I HA -0.264 3.906 4.170 0.000 0.000 0.038 82 I C 0.161 176.283 176.117 0.009 0.000 0.635 82 I CA 1.322 62.626 61.300 0.008 0.000 0.236 82 I CB -0.750 37.254 38.000 0.007 0.000 0.335 82 I HN 0.020 nan 8.210 nan 0.000 0.150 83 K N 1.743 122.148 120.400 0.009 0.000 2.502 83 K HA 0.663 4.983 4.320 0.000 0.000 0.254 83 K C -1.079 175.527 176.600 0.010 0.000 0.947 83 K CA -0.521 55.773 56.287 0.011 0.000 0.834 83 K CB 2.100 34.606 32.500 0.011 0.000 1.112 83 K HN 0.141 nan 8.250 nan 0.000 0.427 84 Q N 0.359 120.166 119.800 0.012 0.000 2.552 84 Q HA 0.602 4.942 4.340 0.000 0.000 0.289 84 Q C -1.304 174.706 176.000 0.018 0.000 1.097 84 Q CA -0.946 54.865 55.803 0.013 0.000 0.812 84 Q CB 2.617 31.362 28.738 0.010 0.000 1.460 84 Q HN 0.410 nan 8.270 nan 0.000 0.452 85 V N -1.823 118.103 119.914 0.021 0.000 2.675 85 V HA 1.017 5.137 4.120 0.000 0.000 0.266 85 V C -0.991 175.127 176.094 0.040 0.000 0.974 85 V CA -0.089 62.229 62.300 0.029 0.000 0.890 85 V CB 0.547 32.383 31.823 0.022 0.000 1.055 85 V HN 0.824 nan 8.190 nan 0.000 0.477 86 A N 3.684 126.540 122.820 0.060 0.000 2.594 86 A HA 1.000 5.320 4.320 0.000 0.000 0.307 86 A C -1.555 176.130 177.584 0.168 0.000 1.203 86 A CA -0.426 51.665 52.037 0.091 0.000 0.644 86 A CB 1.662 20.697 19.000 0.059 0.000 1.349 86 A HN 1.230 nan 8.150 nan 0.000 0.510 87 F N -0.234 119.712 119.950 -0.008 0.000 3.145 87 F HA 0.736 5.263 4.527 0.000 0.000 0.324 87 F C -0.857 174.947 175.800 0.006 0.000 1.467 87 F CA 0.610 58.608 58.000 -0.003 0.000 1.048 87 F CB 1.316 40.309 39.000 -0.012 0.000 1.698 87 F HN 0.855 nan 8.300 nan 0.000 0.427 88 D N -0.215 119.658 120.400 -0.877 0.000 2.692 88 D HA 0.233 4.873 4.640 0.000 0.000 0.303 88 D C -0.532 175.651 176.300 -0.196 0.000 1.278 88 D CA -0.432 53.265 54.000 -0.506 0.000 0.852 88 D CB 1.621 42.091 40.800 -0.549 0.000 1.375 88 D HN 0.380 nan 8.370 nan 0.000 0.453 89 R N 0.531 120.962 120.500 -0.115 0.000 0.930 89 R HA 0.585 4.925 4.340 0.000 0.000 0.070 89 R C 0.195 176.510 176.300 0.025 0.000 0.839 89 R CA 1.492 57.570 56.100 -0.036 0.000 2.097 89 R CB -0.957 29.283 30.300 -0.100 0.000 0.677 89 R HN 1.061 nan 8.270 nan 0.000 0.749 90 G N 0.131 108.909 108.800 -0.038 0.000 2.781 90 G HA2 -0.012 3.948 3.960 0.000 0.000 0.468 90 G HA3 -0.012 3.948 3.960 0.000 0.000 0.468 90 G C -2.211 172.680 174.900 -0.016 0.000 1.186 90 G CA -0.214 44.870 45.100 -0.027 0.000 1.220 90 G HN 0.483 nan 8.290 nan 0.000 0.564 91 P HA 0.062 nan 4.420 nan 0.000 0.244 91 P C -0.001 177.420 177.300 0.202 0.000 1.211 91 P CA 0.838 63.953 63.100 0.026 0.000 0.760 91 P CB 0.036 31.757 31.700 0.034 0.000 0.961 92 Y N -0.533 119.780 120.300 0.023 0.000 2.891 92 Y HA 0.209 4.759 4.550 0.000 0.000 0.361 92 Y C -0.788 175.210 175.900 0.163 0.000 1.255 92 Y CA -1.971 56.188 58.100 0.098 0.000 1.103 92 Y CB 0.713 39.228 38.460 0.092 0.000 1.454 92 Y HN -0.275 nan 8.280 nan 0.000 0.449 93 K N 1.242 120.893 120.400 -1.247 0.000 2.286 93 K HA 0.121 4.441 4.320 0.000 0.000 0.256 93 K C -1.354 175.261 176.600 0.024 0.000 0.999 93 K CA 0.040 56.005 56.287 -0.537 0.000 0.908 93 K CB 0.172 32.124 32.500 -0.913 0.000 0.981 93 K HN 0.533 nan 8.250 nan 0.000 0.500 94 Y N 2.826 123.088 120.300 -0.062 0.000 2.724 94 Y HA 0.089 4.639 4.550 0.000 0.000 0.332 94 Y C 0.872 176.836 175.900 0.107 0.000 1.276 94 Y CA -0.458 57.669 58.100 0.046 0.000 1.597 94 Y CB -0.697 37.776 38.460 0.022 0.000 1.584 94 Y HN 0.714 nan 8.280 nan 0.000 0.478 95 H N -1.318 117.816 119.070 0.107 0.000 2.258 95 H HA 0.473 5.029 4.556 0.000 0.000 0.250 95 H C 0.756 176.143 175.328 0.098 0.000 0.908 95 H CA 0.773 56.895 56.048 0.122 0.000 1.096 95 H CB 0.194 30.065 29.762 0.181 0.000 1.422 95 H HN 0.448 nan 8.280 nan 0.000 0.469 96 G N 0.566 108.348 108.800 -1.696 0.000 3.211 96 G HA2 0.273 4.233 3.960 0.000 0.000 0.167 96 G HA3 0.273 4.233 3.960 0.000 0.000 0.167 96 G C 0.647 175.318 174.900 -0.382 0.000 1.212 96 G CA -0.426 44.105 45.100 -0.948 0.000 0.928 96 G HN 0.144 nan 8.290 nan 0.000 0.607 97 R N -1.038 119.356 120.500 -0.177 0.000 2.327 97 R HA -0.265 4.075 4.340 0.000 0.000 0.206 97 R C 2.473 178.716 176.300 -0.095 0.000 1.056 97 R CA 2.620 58.684 56.100 -0.060 0.000 0.564 97 R CB -1.417 28.902 30.300 0.032 0.000 0.839 97 R HN 0.494 nan 8.270 nan 0.000 0.299 98 V N 0.979 120.831 119.914 -0.102 0.000 2.255 98 V HA -0.241 3.879 4.120 0.000 0.000 0.247 98 V C 2.533 178.382 176.094 -0.408 0.000 1.051 98 V CA 2.722 64.862 62.300 -0.267 0.000 1.018 98 V CB -0.464 31.186 31.823 -0.289 0.000 0.641 98 V HN 0.489 nan 8.190 nan 0.000 0.445 99 K N -0.333 119.886 120.400 -0.302 0.000 2.211 99 K HA -0.142 4.178 4.320 0.000 0.000 0.204 99 K C 2.012 178.567 176.600 -0.076 0.000 1.047 99 K CA 1.397 57.613 56.287 -0.118 0.000 0.935 99 K CB -0.417 32.093 32.500 0.016 0.000 0.728 99 K HN 0.665 nan 8.250 nan 0.000 0.452 100 A N 1.667 124.420 122.820 -0.113 0.000 1.824 100 A HA -0.182 4.138 4.320 0.000 0.000 0.215 100 A C 1.941 179.495 177.584 -0.049 0.000 1.209 100 A CA 1.222 53.220 52.037 -0.065 0.000 0.614 100 A CB -0.951 18.009 19.000 -0.067 0.000 0.852 100 A HN 0.347 nan 8.150 nan 0.000 0.447 101 L N -0.116 121.065 121.223 -0.070 0.000 2.137 101 L HA -0.230 4.110 4.340 0.000 0.000 0.213 101 L C 2.686 179.535 176.870 -0.036 0.000 1.085 101 L CA 2.383 57.192 54.840 -0.051 0.000 0.760 101 L CB -1.652 40.366 42.059 -0.068 0.000 0.893 101 L HN 0.496 nan 8.230 nan 0.000 0.434 102 A N -0.238 122.556 122.820 -0.043 0.000 1.852 102 A HA -0.286 4.034 4.320 0.000 0.000 0.217 102 A C 2.069 179.693 177.584 0.067 0.000 1.215 102 A CA 2.021 54.102 52.037 0.074 0.000 0.641 102 A CB -0.825 18.309 19.000 0.223 0.000 0.838 102 A HN 0.575 nan 8.150 nan 0.000 0.450 103 E N -0.844 119.387 120.200 0.052 0.000 2.208 103 E HA -0.220 4.130 4.350 0.000 0.000 0.202 103 E C 2.045 178.670 176.600 0.041 0.000 1.014 103 E CA 0.779 57.208 56.400 0.048 0.000 0.819 103 E CB -0.506 29.216 29.700 0.038 0.000 0.735 103 E HN 0.662 nan 8.360 nan 0.000 0.469 104 G N 1.555 110.370 108.800 0.024 0.000 2.628 104 G HA2 -0.358 3.602 3.960 0.000 0.000 0.217 104 G HA3 -0.358 3.602 3.960 0.000 0.000 0.217 104 G C 1.702 176.616 174.900 0.024 0.000 1.240 104 G CA 1.555 46.665 45.100 0.017 0.000 0.792 104 G HN 0.410 nan 8.290 nan 0.000 0.593 105 A N 0.459 123.289 122.820 0.018 0.000 1.908 105 A HA -0.101 4.219 4.320 0.000 0.000 0.218 105 A C 2.390 179.998 177.584 0.039 0.000 1.181 105 A CA 2.210 54.259 52.037 0.019 0.000 0.627 105 A CB -0.588 18.417 19.000 0.008 0.000 0.818 105 A HN 0.323 nan 8.150 nan 0.000 0.445 106 R N 0.100 120.629 120.500 0.048 0.000 2.191 106 R HA -0.265 4.075 4.340 0.000 0.000 0.248 106 R C 1.737 178.070 176.300 0.055 0.000 1.127 106 R CA 2.659 58.788 56.100 0.048 0.000 0.943 106 R CB -0.794 29.537 30.300 0.052 0.000 0.891 106 R HN 0.509 nan 8.270 nan 0.000 0.439 107 E N -0.885 119.360 120.200 0.074 0.000 2.015 107 E HA -0.040 4.310 4.350 0.000 0.000 0.191 107 E C 1.961 178.607 176.600 0.078 0.000 0.991 107 E CA 1.406 57.869 56.400 0.105 0.000 0.802 107 E CB -1.134 28.628 29.700 0.103 0.000 0.759 107 E HN 0.602 nan 8.360 nan 0.000 0.447 108 G N 0.242 109.073 108.800 0.051 0.000 2.728 108 G HA2 -0.352 3.608 3.960 0.000 0.000 0.224 108 G HA3 -0.352 3.608 3.960 0.000 0.000 0.224 108 G C 1.578 176.502 174.900 0.040 0.000 1.139 108 G CA 1.772 46.893 45.100 0.036 0.000 0.761 108 G HN 0.475 nan 8.290 nan 0.000 0.621 109 G N -0.090 108.734 108.800 0.041 0.000 2.486 109 G HA2 0.126 4.086 3.960 0.000 0.000 0.210 109 G HA3 0.126 4.086 3.960 0.000 0.000 0.210 109 G C 1.681 176.607 174.900 0.043 0.000 1.168 109 G CA 0.715 45.837 45.100 0.037 0.000 0.820 109 G HN 0.435 nan 8.290 nan 0.000 0.544 110 L N 1.122 122.372 121.223 0.045 0.000 2.089 110 L HA -0.071 4.269 4.340 0.000 0.000 0.213 110 L C 0.770 177.716 176.870 0.127 0.000 1.079 110 L CA 1.236 56.102 54.840 0.043 0.000 0.758 110 L CB -0.558 41.511 42.059 0.018 0.000 0.891 110 L HN 0.224 nan 8.230 nan 0.000 0.433 111 E N 0.992 121.286 120.200 0.157 0.000 1.822 111 E HA -0.275 4.075 4.350 0.000 0.000 0.168 111 E C -0.308 176.435 176.600 0.238 0.000 1.351 111 E CA 1.219 57.716 56.400 0.161 0.000 0.547 111 E CB -1.815 27.938 29.700 0.088 0.000 1.036 111 E HN 0.527 nan 8.360 nan 0.000 0.280 112 F N 0.000 119.953 119.950 0.006 0.000 2.286 112 F HA 0.000 4.527 4.527 0.000 0.000 0.279 112 F CA 0.000 58.003 58.000 0.005 0.000 1.383 112 F CB 0.000 39.003 39.000 0.006 0.000 1.145 112 F HN 0.000 nan 8.300 nan 0.000 0.574