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 3a6n_1_F DATA FIRST_RESID 19 DATA SEQUENCE RKVLRDNIQG ITKPAIRRLA RRGGVKRISG LIYEETRGVL KVFLENVIRD DATA SEQUENCE AVTYTEHAKR KTVTAMDVVY ALKRQGRTLY GFGG 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 19 R HA 0.000 nan 4.340 nan 0.000 0.208 19 R C 0.000 176.302 176.300 0.003 0.000 0.893 19 R CA 0.000 56.102 56.100 0.003 0.000 0.921 19 R CB 0.000 30.302 30.300 0.003 0.000 0.687 20 K N 1.325 121.727 120.400 0.003 0.000 2.234 20 K HA 0.284 4.604 4.320 0.000 0.000 0.251 20 K C -0.499 176.102 176.600 0.003 0.000 1.011 20 K CA 0.064 56.352 56.287 0.002 0.000 0.889 20 K CB 0.560 33.061 32.500 0.002 0.000 1.011 20 K HN 0.113 nan 8.250 nan 0.000 0.505 21 V N 3.457 123.373 119.914 0.002 0.000 2.637 21 V HA 0.080 4.200 4.120 0.000 0.000 0.296 21 V C 0.264 176.360 176.094 0.003 0.000 1.046 21 V CA -0.133 62.169 62.300 0.003 0.000 1.066 21 V CB 0.590 32.415 31.823 0.002 0.000 0.968 21 V HN 0.528 nan 8.190 nan 0.000 0.483 22 L N 6.598 127.823 121.223 0.004 0.000 2.265 22 L HA 0.642 4.982 4.340 0.000 0.000 0.289 22 L C 0.050 176.923 176.870 0.005 0.000 1.033 22 L CA -0.251 54.592 54.840 0.004 0.000 0.814 22 L CB 0.994 43.056 42.059 0.005 0.000 1.203 22 L HN 0.685 nan 8.230 nan 0.000 0.423 23 R N 1.516 122.019 120.500 0.005 0.000 2.707 23 R HA 0.304 4.644 4.340 0.000 0.000 0.272 23 R C -0.508 175.795 176.300 0.006 0.000 1.011 23 R CA -0.997 55.106 56.100 0.005 0.000 0.893 23 R CB 1.339 31.641 30.300 0.005 0.000 1.233 23 R HN 0.465 nan 8.270 nan 0.000 0.464 24 D N 0.461 120.865 120.400 0.007 0.000 3.018 24 D HA -0.204 4.436 4.640 0.000 0.000 0.224 24 D C 0.301 176.607 176.300 0.009 0.000 1.185 24 D CA 1.051 55.056 54.000 0.008 0.000 0.858 24 D CB -0.519 40.285 40.800 0.006 0.000 1.112 24 D HN 0.621 nan 8.370 nan 0.000 0.415 25 N N -0.232 118.474 118.700 0.010 0.000 2.513 25 N HA -0.148 4.592 4.740 0.000 0.000 0.187 25 N C 1.798 177.316 175.510 0.014 0.000 1.056 25 N CA 0.676 53.732 53.050 0.010 0.000 0.907 25 N CB -0.060 38.433 38.487 0.011 0.000 0.954 25 N HN 0.455 nan 8.380 nan 0.000 0.445 26 I N 1.530 122.110 120.570 0.017 0.000 2.756 26 I HA -0.148 4.022 4.170 0.000 0.000 0.262 26 I C 1.646 177.775 176.117 0.020 0.000 1.225 26 I CA 1.086 62.399 61.300 0.022 0.000 1.472 26 I CB -0.088 37.927 38.000 0.025 0.000 1.094 26 I HN -0.045 nan 8.210 nan 0.000 0.454 27 Q N -0.022 119.787 119.800 0.014 0.000 2.444 27 Q HA 0.158 4.499 4.340 0.000 0.000 0.206 27 Q C 1.982 177.984 176.000 0.003 0.000 0.948 27 Q CA 0.824 56.632 55.803 0.009 0.000 0.946 27 Q CB -0.200 28.540 28.738 0.005 0.000 1.027 27 Q HN 0.586 nan 8.270 nan 0.000 0.513 28 G N -0.034 108.770 108.800 0.007 0.000 2.712 28 G HA2 -0.025 3.935 3.960 0.000 0.000 0.212 28 G HA3 -0.025 3.935 3.960 0.000 0.000 0.212 28 G C 0.645 175.549 174.900 0.006 0.000 1.142 28 G CA -0.117 44.986 45.100 0.004 0.000 0.789 28 G HN 0.143 nan 8.290 nan 0.000 0.535 29 I N 3.348 123.925 120.570 0.013 0.000 2.241 29 I HA 0.161 4.331 4.170 0.000 0.000 0.294 29 I C 1.155 177.280 176.117 0.013 0.000 1.145 29 I CA -0.951 60.360 61.300 0.018 0.000 1.261 29 I CB -0.707 37.311 38.000 0.030 0.000 1.475 29 I HN -0.003 nan 8.210 nan 0.000 0.533 30 T N 1.567 116.118 114.554 -0.005 0.000 2.802 30 T HA 0.112 4.462 4.350 0.000 0.000 0.305 30 T C 1.350 176.013 174.700 -0.061 0.000 1.053 30 T CA -0.352 61.725 62.100 -0.038 0.000 1.058 30 T CB 1.525 70.366 68.868 -0.046 0.000 0.988 30 T HN 0.626 nan 8.240 nan 0.000 0.539 31 K N 1.293 121.584 120.400 -0.182 0.000 2.032 31 K HA -0.073 4.247 4.320 0.000 0.000 0.209 31 K C -0.594 175.901 176.600 -0.176 0.000 1.048 31 K CA 1.465 57.504 56.287 -0.412 0.000 0.927 31 K CB -1.102 30.985 32.500 -0.689 0.000 0.712 31 K HN 0.557 nan 8.250 nan 0.000 0.441 32 P HA -0.114 nan 4.420 nan 0.000 0.219 32 P C 0.990 178.295 177.300 0.008 0.000 1.150 32 P CA 1.696 64.775 63.100 -0.035 0.000 0.814 32 P CB -0.000 31.676 31.700 -0.039 0.000 0.787 33 A N 0.041 122.865 122.820 0.007 0.000 1.930 33 A HA -0.102 4.218 4.320 0.000 0.000 0.217 33 A C 2.330 179.943 177.584 0.049 0.000 1.175 33 A CA 1.137 53.188 52.037 0.023 0.000 0.627 33 A CB -1.473 17.537 19.000 0.016 0.000 0.815 33 A HN 0.114 nan 8.150 nan 0.000 0.443 34 I N -1.158 119.465 120.570 0.088 0.000 2.315 34 I HA -0.205 3.965 4.170 0.000 0.000 0.248 34 I C 2.668 178.865 176.117 0.134 0.000 1.117 34 I CA 1.355 62.733 61.300 0.131 0.000 1.404 34 I CB -0.282 37.872 38.000 0.257 0.000 1.071 34 I HN 0.334 nan 8.210 nan 0.000 0.419 35 R N 1.134 121.740 120.500 0.176 0.000 2.073 35 R HA -0.155 4.185 4.340 0.000 0.000 0.234 35 R C 2.509 178.849 176.300 0.066 0.000 1.134 35 R CA 1.470 57.655 56.100 0.142 0.000 0.952 35 R CB -0.076 30.310 30.300 0.143 0.000 0.850 35 R HN 0.270 nan 8.270 nan 0.000 0.433 36 R N 0.202 120.731 120.500 0.048 0.000 2.073 36 R HA -0.134 4.206 4.340 0.000 0.000 0.234 36 R C 2.451 178.762 176.300 0.019 0.000 1.134 36 R CA 1.598 57.714 56.100 0.027 0.000 0.952 36 R CB -0.493 29.819 30.300 0.020 0.000 0.850 36 R HN 0.257 nan 8.270 nan 0.000 0.433 37 L N 0.293 121.527 121.223 0.019 0.000 2.012 37 L HA -0.203 4.137 4.340 0.000 0.000 0.210 37 L C 2.733 179.601 176.870 -0.003 0.000 1.073 37 L CA 1.422 56.264 54.840 0.003 0.000 0.748 37 L CB -0.633 41.426 42.059 -0.001 0.000 0.891 37 L HN 0.261 nan 8.230 nan 0.000 0.431 38 A N -0.443 122.379 122.820 0.003 0.000 1.940 38 A HA -0.192 4.128 4.320 0.000 0.000 0.219 38 A C 2.366 179.946 177.584 -0.006 0.000 1.176 38 A CA 1.309 53.340 52.037 -0.009 0.000 0.631 38 A CB -0.374 18.619 19.000 -0.012 0.000 0.814 38 A HN 0.249 nan 8.150 nan 0.000 0.446 39 R N -0.481 120.022 120.500 0.004 0.000 2.070 39 R HA -0.119 4.221 4.340 0.000 0.000 0.232 39 R C 2.310 178.609 176.300 -0.002 0.000 1.138 39 R CA 1.748 57.850 56.100 0.003 0.000 0.936 39 R CB -0.919 29.386 30.300 0.009 0.000 0.839 39 R HN 0.684 nan 8.270 nan 0.000 0.429 40 R N 0.261 120.759 120.500 -0.003 0.000 2.159 40 R HA -0.093 4.247 4.340 0.000 0.000 0.237 40 R C 1.869 178.162 176.300 -0.012 0.000 1.131 40 R CA 1.658 57.754 56.100 -0.006 0.000 0.982 40 R CB -0.449 29.847 30.300 -0.006 0.000 0.868 40 R HN 0.328 nan 8.270 nan 0.000 0.453 41 G N -1.395 107.396 108.800 -0.015 0.000 2.920 41 G HA2 0.129 4.089 3.960 0.000 0.000 0.208 41 G HA3 0.129 4.089 3.960 0.000 0.000 0.208 41 G C 0.834 175.724 174.900 -0.018 0.000 1.159 41 G CA 0.350 45.438 45.100 -0.021 0.000 0.784 41 G HN 0.544 nan 8.290 nan 0.000 0.535 42 G N -1.166 107.626 108.800 -0.013 0.000 2.157 42 G HA2 -0.245 3.715 3.960 0.000 0.000 0.248 42 G HA3 -0.245 3.715 3.960 0.000 0.000 0.248 42 G C 0.241 175.134 174.900 -0.012 0.000 0.979 42 G CA 0.090 45.183 45.100 -0.011 0.000 0.650 42 G HN 0.660 nan 8.290 nan 0.000 0.529 43 V N 1.056 120.961 119.914 -0.014 0.000 2.508 43 V HA 0.333 4.453 4.120 0.000 0.000 0.281 43 V C 1.596 177.684 176.094 -0.010 0.000 1.041 43 V CA 0.986 63.276 62.300 -0.017 0.000 1.016 43 V CB 1.586 33.393 31.823 -0.026 0.000 0.984 43 V HN 0.404 nan 8.190 nan 0.000 0.478 44 K N 4.088 124.482 120.400 -0.010 0.000 2.202 44 K HA 0.179 4.499 4.320 0.000 0.000 0.201 44 K C 0.947 177.545 176.600 -0.002 0.000 1.051 44 K CA 0.396 56.681 56.287 -0.004 0.000 0.977 44 K CB 0.380 32.878 32.500 -0.005 0.000 0.792 44 K HN 0.576 nan 8.250 nan 0.000 0.469 45 R N 0.594 121.089 120.500 -0.009 0.000 2.628 45 R HA 0.438 4.778 4.340 0.000 0.000 0.288 45 R C -1.488 174.797 176.300 -0.026 0.000 0.980 45 R CA -0.493 55.602 56.100 -0.008 0.000 0.891 45 R CB 1.447 31.742 30.300 -0.008 0.000 1.188 45 R HN 0.020 nan 8.270 nan 0.000 0.450 46 I N 2.353 122.907 120.570 -0.026 0.000 2.418 46 I HA 0.212 4.382 4.170 0.000 0.000 0.287 46 I C 0.155 176.217 176.117 -0.091 0.000 1.008 46 I CA -0.604 60.646 61.300 -0.084 0.000 1.104 46 I CB 2.003 39.940 38.000 -0.105 0.000 1.264 46 I HN 0.542 nan 8.210 nan 0.000 0.438 47 S N 3.972 119.599 115.700 -0.120 0.000 2.572 47 S HA 0.169 4.639 4.470 0.000 0.000 0.279 47 S C 1.525 176.055 174.600 -0.117 0.000 1.341 47 S CA 0.204 58.352 58.200 -0.087 0.000 1.043 47 S CB 1.308 64.461 63.200 -0.078 0.000 0.887 47 S HN 0.851 nan 8.310 nan 0.000 0.516 48 G N 2.836 111.634 108.800 -0.003 0.000 2.462 48 G HA2 -0.105 3.855 3.960 0.000 0.000 0.220 48 G HA3 -0.105 3.855 3.960 0.000 0.000 0.220 48 G C 1.117 176.054 174.900 0.063 0.000 1.121 48 G CA 0.770 45.926 45.100 0.095 0.000 0.758 48 G HN 0.731 nan 8.290 nan 0.000 0.559 49 L N 0.481 121.690 121.223 -0.023 0.000 2.554 49 L HA 0.156 4.496 4.340 0.000 0.000 0.226 49 L C 2.370 179.184 176.870 -0.093 0.000 1.137 49 L CA -0.416 54.411 54.840 -0.022 0.000 0.863 49 L CB -0.129 41.919 42.059 -0.019 0.000 0.985 49 L HN 0.068 nan 8.230 nan 0.000 0.451 50 I N -0.238 120.182 120.570 -0.250 0.000 2.226 50 I HA -0.295 3.876 4.170 0.000 0.000 0.245 50 I C 2.508 178.459 176.117 -0.277 0.000 1.100 50 I CA 1.849 62.959 61.300 -0.317 0.000 1.374 50 I CB -0.833 36.884 38.000 -0.472 0.000 1.057 50 I HN 0.227 nan 8.210 nan 0.000 0.413 51 Y N 1.192 121.490 120.300 -0.004 0.000 2.151 51 Y HA -0.221 4.329 4.550 0.000 0.000 0.284 51 Y C 2.597 178.496 175.900 -0.001 0.000 1.166 51 Y CA 1.141 59.239 58.100 -0.003 0.000 1.163 51 Y CB -0.789 37.670 38.460 -0.002 0.000 0.974 51 Y HN 0.183 nan 8.280 nan 0.000 0.511 52 E N -0.015 120.260 120.200 0.124 0.000 2.152 52 E HA -0.120 4.231 4.350 0.000 0.000 0.192 52 E C 2.050 178.673 176.600 0.038 0.000 0.983 52 E CA 0.590 57.035 56.400 0.075 0.000 0.818 52 E CB -0.100 29.636 29.700 0.059 0.000 0.758 52 E HN 0.523 nan 8.360 nan 0.000 0.467 53 E N 0.241 120.447 120.200 0.010 0.000 2.047 53 E HA -0.100 4.250 4.350 0.000 0.000 0.191 53 E C 2.075 178.675 176.600 0.001 0.000 0.987 53 E CA 1.161 57.559 56.400 -0.004 0.000 0.799 53 E CB -0.258 29.424 29.700 -0.029 0.000 0.752 53 E HN 0.205 nan 8.360 nan 0.000 0.449 54 T N 1.412 115.964 114.554 -0.004 0.000 2.684 54 T HA -0.171 4.179 4.350 0.000 0.000 0.267 54 T C 1.948 176.662 174.700 0.024 0.000 1.036 54 T CA 1.403 63.504 62.100 0.002 0.000 1.148 54 T CB -0.199 68.672 68.868 0.006 0.000 0.863 54 T HN 0.169 nan 8.240 nan 0.000 0.436 55 R N 0.454 120.980 120.500 0.043 0.000 2.091 55 R HA -0.069 4.271 4.340 0.000 0.000 0.238 55 R C 2.892 179.216 176.300 0.040 0.000 1.136 55 R CA 1.388 57.515 56.100 0.045 0.000 0.959 55 R CB -0.831 29.500 30.300 0.051 0.000 0.856 55 R HN 0.471 nan 8.270 nan 0.000 0.437 56 G N 0.462 109.283 108.800 0.034 0.000 2.421 56 G HA2 -0.228 3.732 3.960 0.000 0.000 0.216 56 G HA3 -0.228 3.732 3.960 0.000 0.000 0.216 56 G C 1.471 176.394 174.900 0.039 0.000 1.171 56 G CA 0.761 45.880 45.100 0.032 0.000 0.775 56 G HN 0.148 nan 8.290 nan 0.000 0.543 57 V N 0.676 120.610 119.914 0.033 0.000 2.427 57 V HA -0.110 4.010 4.120 0.000 0.000 0.248 57 V C 2.673 178.810 176.094 0.070 0.000 1.051 57 V CA 1.599 63.924 62.300 0.041 0.000 1.048 57 V CB -0.314 31.516 31.823 0.012 0.000 0.666 57 V HN 0.368 nan 8.190 nan 0.000 0.456 58 L N 0.672 121.928 121.223 0.055 0.000 2.017 58 L HA -0.169 4.171 4.340 0.000 0.000 0.208 58 L C 2.401 179.350 176.870 0.132 0.000 1.073 58 L CA 2.336 57.226 54.840 0.082 0.000 0.745 58 L CB -0.888 41.201 42.059 0.050 0.000 0.894 58 L HN 0.278 nan 8.230 nan 0.000 0.432 59 K N -1.019 119.433 120.400 0.087 0.000 2.063 59 K HA -0.151 4.169 4.320 0.000 0.000 0.208 59 K C 1.876 178.523 176.600 0.079 0.000 1.048 59 K CA 1.914 58.246 56.287 0.074 0.000 0.928 59 K CB -0.160 32.369 32.500 0.048 0.000 0.713 59 K HN 0.306 nan 8.250 nan 0.000 0.442 60 V N 0.961 120.926 119.914 0.086 0.000 2.343 60 V HA -0.228 3.892 4.120 0.000 0.000 0.247 60 V C 2.036 178.190 176.094 0.100 0.000 1.051 60 V CA 1.949 64.294 62.300 0.075 0.000 1.036 60 V CB -0.600 31.267 31.823 0.074 0.000 0.654 60 V HN 0.351 nan 8.190 nan 0.000 0.451 61 F N 0.010 119.962 119.950 0.003 0.000 2.075 61 F HA -0.183 4.344 4.527 0.000 0.000 0.297 61 F C 2.157 177.958 175.800 0.002 0.000 1.113 61 F CA 1.708 59.710 58.000 0.003 0.000 1.218 61 F CB -0.251 38.750 39.000 0.002 0.000 0.984 61 F HN -0.010 nan 8.300 nan 0.000 0.472 62 L N 0.139 121.451 121.223 0.148 0.000 2.012 62 L HA -0.256 4.085 4.340 0.000 0.000 0.210 62 L C 2.426 179.258 176.870 -0.063 0.000 1.073 62 L CA 1.968 56.825 54.840 0.028 0.000 0.748 62 L CB -0.630 41.483 42.059 0.090 0.000 0.891 62 L HN 0.236 nan 8.230 nan 0.000 0.431 63 E N -0.227 119.956 120.200 -0.029 0.000 2.049 63 E HA -0.255 4.095 4.350 0.000 0.000 0.198 63 E C 1.878 178.432 176.600 -0.078 0.000 1.007 63 E CA 1.620 57.997 56.400 -0.039 0.000 0.809 63 E CB -0.159 29.531 29.700 -0.017 0.000 0.749 63 E HN 0.496 nan 8.360 nan 0.000 0.450 64 N N 0.365 118.997 118.700 -0.113 0.000 2.069 64 N HA -0.139 4.601 4.740 0.000 0.000 0.191 64 N C 1.922 177.328 175.510 -0.174 0.000 1.031 64 N CA 1.052 54.020 53.050 -0.137 0.000 0.852 64 N CB -0.505 37.889 38.487 -0.154 0.000 1.018 64 N HN 0.024 nan 8.380 nan 0.000 0.423 65 V N 1.659 121.404 119.914 -0.283 0.000 2.453 65 V HA -0.107 4.013 4.120 0.000 0.000 0.247 65 V C 2.243 178.267 176.094 -0.116 0.000 1.048 65 V CA 0.864 63.017 62.300 -0.245 0.000 1.049 65 V CB -0.310 31.276 31.823 -0.395 0.000 0.672 65 V HN 0.204 nan 8.190 nan 0.000 0.457 66 I N 0.366 120.878 120.570 -0.097 0.000 2.179 66 I HA -0.222 3.948 4.170 0.000 0.000 0.242 66 I C 2.626 178.725 176.117 -0.031 0.000 1.088 66 I CA 1.795 63.067 61.300 -0.047 0.000 1.357 66 I CB -1.162 36.817 38.000 -0.035 0.000 1.051 66 I HN 0.361 nan 8.210 nan 0.000 0.409 67 R N 1.179 121.653 120.500 -0.044 0.000 2.083 67 R HA -0.212 4.128 4.340 0.000 0.000 0.237 67 R C 1.843 178.118 176.300 -0.042 0.000 1.137 67 R CA 2.215 58.292 56.100 -0.040 0.000 0.951 67 R CB -0.149 30.123 30.300 -0.048 0.000 0.851 67 R HN 0.293 nan 8.270 nan 0.000 0.434 68 D N 0.297 120.673 120.400 -0.041 0.000 2.144 68 D HA -0.093 4.547 4.640 0.000 0.000 0.200 68 D C 1.811 178.148 176.300 0.062 0.000 0.978 68 D CA 1.429 55.404 54.000 -0.042 0.000 0.833 68 D CB -0.333 40.471 40.800 0.007 0.000 0.961 68 D HN 0.428 nan 8.370 nan 0.000 0.470 69 A N 0.830 123.719 122.820 0.116 0.000 1.865 69 A HA -0.157 4.163 4.320 0.000 0.000 0.217 69 A C 2.515 180.190 177.584 0.152 0.000 1.191 69 A CA 1.423 53.572 52.037 0.188 0.000 0.623 69 A CB -0.902 18.139 19.000 0.069 0.000 0.826 69 A HN 0.145 nan 8.150 nan 0.000 0.444 70 V N 0.023 119.976 119.914 0.064 0.000 2.568 70 V HA -0.219 3.901 4.120 0.000 0.000 0.253 70 V C 2.648 178.766 176.094 0.039 0.000 1.072 70 V CA 2.349 64.677 62.300 0.046 0.000 1.084 70 V CB -1.204 30.628 31.823 0.015 0.000 0.676 70 V HN 0.637 nan 8.190 nan 0.000 0.469 71 T N -1.122 113.427 114.554 -0.009 0.000 2.857 71 T HA -0.148 4.202 4.350 0.000 0.000 0.266 71 T C 1.753 176.426 174.700 -0.045 0.000 1.048 71 T CA 1.465 63.521 62.100 -0.073 0.000 1.139 71 T CB -0.301 68.453 68.868 -0.191 0.000 0.874 71 T HN 0.463 nan 8.240 nan 0.000 0.455 72 Y N 1.795 122.134 120.300 0.065 0.000 2.200 72 Y HA -0.104 4.446 4.550 0.000 0.000 0.290 72 Y C 2.943 178.917 175.900 0.124 0.000 1.137 72 Y CA 0.836 58.997 58.100 0.101 0.000 1.163 72 Y CB -1.128 37.412 38.460 0.134 0.000 0.988 72 Y HN 0.157 nan 8.280 nan 0.000 0.518 73 T N -0.413 114.283 114.554 0.236 0.000 2.595 73 T HA -0.258 4.092 4.350 0.000 0.000 0.264 73 T C 1.786 176.555 174.700 0.115 0.000 1.058 73 T CA 1.763 63.953 62.100 0.150 0.000 1.166 73 T CB -0.398 68.527 68.868 0.095 0.000 0.863 73 T HN 0.326 nan 8.240 nan 0.000 0.415 74 E N 0.072 120.324 120.200 0.087 0.000 2.086 74 E HA -0.262 4.089 4.350 0.000 0.000 0.200 74 E C 2.130 178.766 176.600 0.059 0.000 1.012 74 E CA 1.309 57.742 56.400 0.054 0.000 0.812 74 E CB -0.174 29.548 29.700 0.036 0.000 0.743 74 E HN 0.553 nan 8.360 nan 0.000 0.453 75 H N -0.722 118.361 119.070 0.022 0.000 2.456 75 H HA -0.031 4.525 4.556 -0.000 0.000 0.296 75 H C 1.252 176.604 175.328 0.041 0.000 1.079 75 H CA 1.424 57.485 56.048 0.022 0.000 1.322 75 H CB 0.135 29.908 29.762 0.017 0.000 1.388 75 H HN 0.229 nan 8.280 nan 0.000 0.538 76 A N 0.720 123.586 122.820 0.076 0.000 2.302 76 A HA 0.104 4.424 4.320 0.000 0.000 0.219 76 A C 0.923 178.501 177.584 -0.010 0.000 1.243 76 A CA 0.033 52.095 52.037 0.042 0.000 0.856 76 A CB -0.179 18.898 19.000 0.128 0.000 0.893 76 A HN 0.442 nan 8.150 nan 0.000 0.491 77 K N -0.570 119.809 120.400 -0.036 0.000 3.077 77 K HA -0.194 4.126 4.320 0.000 0.000 0.264 77 K C -0.219 176.380 176.600 -0.001 0.000 1.008 77 K CA 0.891 57.161 56.287 -0.029 0.000 0.740 77 K CB -1.155 31.316 32.500 -0.048 0.000 1.273 77 K HN 0.652 nan 8.250 nan 0.000 0.477 78 R N -0.035 120.476 120.500 0.018 0.000 2.828 78 R HA 0.349 4.689 4.340 0.000 0.000 0.264 78 R C 0.760 177.073 176.300 0.023 0.000 1.022 78 R CA -0.845 55.270 56.100 0.024 0.000 1.021 78 R CB 0.936 31.259 30.300 0.038 0.000 1.163 78 R HN 0.011 nan 8.270 nan 0.000 0.494 79 K N 0.006 120.417 120.400 0.019 0.000 2.374 79 K HA 0.159 4.479 4.320 0.000 0.000 0.202 79 K C -0.445 176.165 176.600 0.018 0.000 1.040 79 K CA 0.278 56.574 56.287 0.016 0.000 1.085 79 K CB 1.365 33.871 32.500 0.011 0.000 0.873 79 K HN 0.422 nan 8.250 nan 0.000 0.539 80 T N 1.828 116.395 114.554 0.021 0.000 2.772 80 T HA 0.229 4.579 4.350 0.000 0.000 0.288 80 T C -0.123 174.591 174.700 0.025 0.000 0.994 80 T CA -0.500 61.611 62.100 0.019 0.000 0.951 80 T CB 1.931 70.809 68.868 0.017 0.000 0.933 80 T HN -0.231 nan 8.240 nan 0.000 0.447 81 V N 5.362 125.288 119.914 0.020 0.000 2.479 81 V HA 0.228 4.348 4.120 0.000 0.000 0.281 81 V C 1.290 177.386 176.094 0.003 0.000 1.031 81 V CA -0.377 61.935 62.300 0.020 0.000 1.038 81 V CB 0.027 31.857 31.823 0.011 0.000 0.981 81 V HN 1.068 nan 8.190 nan 0.000 0.478 82 T N 2.547 117.103 114.554 0.002 0.000 2.862 82 T HA 0.581 4.931 4.350 0.000 0.000 0.276 82 T C 1.256 175.916 174.700 -0.067 0.000 0.974 82 T CA -0.096 61.992 62.100 -0.020 0.000 0.966 82 T CB 1.718 70.579 68.868 -0.011 0.000 1.072 82 T HN 0.643 nan 8.240 nan 0.000 0.538 83 A N 0.560 123.333 122.820 -0.078 0.000 2.014 83 A HA 0.057 4.377 4.320 0.000 0.000 0.218 83 A C 2.290 179.750 177.584 -0.206 0.000 1.163 83 A CA 0.797 52.753 52.037 -0.136 0.000 0.652 83 A CB -0.830 18.134 19.000 -0.061 0.000 0.808 83 A HN 0.731 nan 8.150 nan 0.000 0.449 84 M N 0.273 119.735 119.600 -0.230 0.000 2.175 84 M HA -0.103 4.378 4.480 0.000 0.000 0.264 84 M C 1.310 177.211 176.300 -0.666 0.000 1.063 84 M CA 1.171 56.162 55.300 -0.514 0.000 1.119 84 M CB -1.349 30.998 32.600 -0.421 0.000 1.377 84 M HN 0.367 nan 8.290 nan 0.000 0.415 85 D N -0.040 120.201 120.400 -0.264 0.000 2.123 85 D HA -0.119 4.521 4.640 0.000 0.000 0.196 85 D C 2.215 178.453 176.300 -0.103 0.000 0.992 85 D CA 1.191 55.140 54.000 -0.086 0.000 0.833 85 D CB -0.186 40.654 40.800 0.067 0.000 0.954 85 D HN 0.180 nan 8.370 nan 0.000 0.455 86 V N 0.866 120.696 119.914 -0.140 0.000 2.358 86 V HA -0.182 3.938 4.120 0.000 0.000 0.246 86 V C 2.687 178.694 176.094 -0.145 0.000 1.047 86 V CA 0.892 63.120 62.300 -0.120 0.000 1.035 86 V CB -0.345 31.379 31.823 -0.164 0.000 0.658 86 V HN 0.042 nan 8.190 nan 0.000 0.452 87 V N -0.865 118.900 119.914 -0.249 0.000 2.343 87 V HA -0.260 3.860 4.120 0.000 0.000 0.247 87 V C 2.281 178.288 176.094 -0.145 0.000 1.051 87 V CA 2.003 64.177 62.300 -0.209 0.000 1.036 87 V CB -0.800 30.858 31.823 -0.275 0.000 0.654 87 V HN 0.516 nan 8.190 nan 0.000 0.451 88 Y N 0.693 120.879 120.300 -0.190 0.000 2.242 88 Y HA -0.056 4.494 4.550 -0.000 0.000 0.291 88 Y C 2.519 178.361 175.900 -0.096 0.000 1.137 88 Y CA 0.581 58.492 58.100 -0.315 0.000 1.181 88 Y CB -1.417 36.483 38.460 -0.933 0.000 0.989 88 Y HN 0.191 nan 8.280 nan 0.000 0.527 89 A N 0.315 123.226 122.820 0.152 0.000 1.877 89 A HA -0.156 4.164 4.320 0.000 0.000 0.216 89 A C 2.317 179.959 177.584 0.097 0.000 1.186 89 A CA 1.717 53.890 52.037 0.227 0.000 0.620 89 A CB -1.169 17.913 19.000 0.136 0.000 0.822 89 A HN 0.439 nan 8.150 nan 0.000 0.443 90 L N -0.809 120.436 121.223 0.037 0.000 2.046 90 L HA -0.196 4.144 4.340 0.000 0.000 0.208 90 L C 2.572 179.482 176.870 0.066 0.000 1.077 90 L CA 1.813 56.671 54.840 0.030 0.000 0.747 90 L CB -0.395 41.686 42.059 0.036 0.000 0.896 90 L HN 0.385 nan 8.230 nan 0.000 0.432 91 K N 0.463 120.915 120.400 0.087 0.000 2.103 91 K HA -0.175 4.145 4.320 0.000 0.000 0.207 91 K C 2.204 178.861 176.600 0.094 0.000 1.048 91 K CA 1.421 57.768 56.287 0.101 0.000 0.930 91 K CB -0.086 32.493 32.500 0.133 0.000 0.716 91 K HN 0.097 nan 8.250 nan 0.000 0.444 92 R N 0.178 120.747 120.500 0.115 0.000 2.081 92 R HA -0.093 4.247 4.340 0.000 0.000 0.235 92 R C 1.893 178.228 176.300 0.059 0.000 1.131 92 R CA 1.731 57.892 56.100 0.100 0.000 0.960 92 R CB -0.211 30.170 30.300 0.135 0.000 0.856 92 R HN 0.450 nan 8.270 nan 0.000 0.436 93 Q N -0.209 119.619 119.800 0.046 0.000 2.329 93 Q HA 0.075 4.415 4.340 0.000 0.000 0.208 93 Q C 0.443 176.474 176.000 0.052 0.000 0.934 93 Q CA 0.393 56.215 55.803 0.031 0.000 0.951 93 Q CB 0.619 29.355 28.738 -0.004 0.000 1.017 93 Q HN 0.538 nan 8.270 nan 0.000 0.490 94 G N 2.032 110.865 108.800 0.055 0.000 2.221 94 G HA2 -0.309 3.651 3.960 0.000 0.000 0.265 94 G HA3 -0.309 3.651 3.960 0.000 0.000 0.265 94 G C 0.080 175.016 174.900 0.060 0.000 1.041 94 G CA -0.001 45.131 45.100 0.053 0.000 0.807 94 G HN 0.315 nan 8.290 nan 0.000 0.502 95 R N 0.579 121.122 120.500 0.072 0.000 2.748 95 R HA 0.226 4.566 4.340 0.000 0.000 0.283 95 R C 0.166 176.505 176.300 0.066 0.000 1.507 95 R CA -0.346 55.802 56.100 0.080 0.000 1.666 95 R CB 0.430 30.819 30.300 0.148 0.000 1.237 95 R HN 0.246 nan 8.270 nan 0.000 0.633 96 T N 2.051 116.632 114.554 0.045 0.000 2.905 96 T HA -0.032 4.318 4.350 0.000 0.000 0.299 96 T C -0.116 174.606 174.700 0.037 0.000 1.024 96 T CA 0.489 62.624 62.100 0.059 0.000 1.151 96 T CB 0.384 69.289 68.868 0.061 0.000 0.987 96 T HN 0.127 nan 8.240 nan 0.000 0.535 97 L N 5.416 126.714 121.223 0.124 0.000 2.325 97 L HA 0.487 4.827 4.340 0.000 0.000 0.281 97 L C -1.420 175.667 176.870 0.361 0.000 1.004 97 L CA -0.739 54.204 54.840 0.172 0.000 0.823 97 L CB 0.747 42.901 42.059 0.159 0.000 1.236 97 L HN 0.465 nan 8.230 nan 0.000 0.415 98 Y N 3.949 124.312 120.300 0.104 0.000 2.323 98 Y HA 0.643 5.193 4.550 0.001 0.000 0.331 98 Y C 1.217 177.144 175.900 0.044 0.000 1.092 98 Y CA -0.881 57.258 58.100 0.065 0.000 1.150 98 Y CB 1.826 40.302 38.460 0.027 0.000 1.200 98 Y HN 0.742 nan 8.280 nan 0.000 0.472 99 G N 1.501 110.359 108.800 0.097 0.000 2.260 99 G HA2 -0.215 3.746 3.960 0.000 0.000 0.179 99 G HA3 -0.215 3.746 3.960 0.000 0.000 0.179 99 G C -0.083 174.518 174.900 -0.498 0.000 1.002 99 G CA -0.380 44.587 45.100 -0.221 0.000 0.677 99 G HN 0.454 nan 8.290 nan 0.000 0.486 100 F N 1.331 121.279 119.950 -0.003 0.000 2.815 100 F HA 0.467 4.994 4.527 -0.000 0.000 0.335 100 F C 1.833 177.596 175.800 -0.061 0.000 1.179 100 F CA 0.162 58.143 58.000 -0.031 0.000 1.204 100 F CB 0.932 39.911 39.000 -0.035 0.000 1.050 100 F HN 0.151 nan 8.300 nan 0.000 0.510 101 G N 0.110 108.948 108.800 0.063 0.000 2.744 101 G HA2 0.411 4.371 3.960 0.000 0.000 0.211 101 G HA3 0.411 4.371 3.960 0.000 0.000 0.211 101 G C 0.704 175.601 174.900 -0.006 0.000 1.143 101 G CA 0.642 45.745 45.100 0.007 0.000 0.788 101 G HN 0.610 nan 8.290 nan 0.000 0.534 102 G N 0.000 108.801 108.800 0.001 0.000 5.446 102 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 102 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 102 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 102 G HN 0.000 nan 8.290 nan 0.000 0.925