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 1f30_1_I DATA FIRST_RESID 12 DATA SEQUENCE TNLLYTRNDV SDSEKKATVE LLNRQVIQFI DLSLITKQAH WNMRGANFIA DATA SEQUENCE VHEMLDGFRT ALIDHLDTMA ERAVQLGGVA LGTTQVINSK TPLKSYPLDI DATA SEQUENCE HNVQDHLKEL ADRYAIVAND VRKAIGEAKD DDTADILTAA SRDLDKFLWF DATA SEQUENCE IESNIE 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 12 T HA 0.000 nan 4.350 nan 0.000 0.228 12 T C 0.000 174.708 174.700 0.013 0.000 1.109 12 T CA 0.000 62.108 62.100 0.013 0.000 1.349 12 T CB 0.000 68.874 68.868 0.010 0.000 0.612 13 N N -0.064 118.644 118.700 0.014 0.000 2.811 13 N HA -0.166 4.574 4.740 0.000 0.000 0.211 13 N C -0.050 175.468 175.510 0.015 0.000 0.990 13 N CA 1.264 54.322 53.050 0.012 0.000 1.362 13 N CB -1.001 37.491 38.487 0.008 0.000 0.940 13 N HN 0.673 nan 8.380 nan 0.000 0.572 14 L N 1.867 123.101 121.223 0.017 0.000 2.453 14 L HA 0.335 4.675 4.340 0.000 0.000 0.261 14 L C 0.279 177.169 176.870 0.034 0.000 1.179 14 L CA -0.359 54.492 54.840 0.019 0.000 0.813 14 L CB 0.418 42.486 42.059 0.015 0.000 1.110 14 L HN 0.046 nan 8.230 nan 0.000 0.466 15 L N 0.976 122.218 121.223 0.031 0.000 2.375 15 L HA 0.319 4.659 4.340 0.000 0.000 0.268 15 L C -0.292 176.624 176.870 0.076 0.000 1.058 15 L CA -0.084 54.789 54.840 0.054 0.000 0.803 15 L CB 0.556 42.636 42.059 0.034 0.000 1.212 15 L HN 0.258 nan 8.230 nan 0.000 0.451 16 Y N 0.600 120.898 120.300 -0.003 0.000 2.425 16 Y HA 0.428 4.978 4.550 0.000 0.000 0.331 16 Y C 0.156 176.053 175.900 -0.004 0.000 1.157 16 Y CA 0.506 58.604 58.100 -0.004 0.000 1.372 16 Y CB 0.891 39.349 38.460 -0.003 0.000 1.253 16 Y HN 0.627 nan 8.280 nan 0.000 0.536 17 T N 5.956 119.926 114.554 -0.974 0.000 3.012 17 T HA 0.275 4.626 4.350 0.000 0.000 0.330 17 T C 0.096 174.320 174.700 -0.794 0.000 1.321 17 T CA -0.839 60.802 62.100 -0.764 0.000 1.067 17 T CB 1.045 69.724 68.868 -0.315 0.000 1.235 17 T HN 0.840 nan 8.240 nan 0.000 0.479 18 R N 2.076 122.248 120.500 -0.546 0.000 2.357 18 R HA 0.049 4.389 4.340 0.000 0.000 0.202 18 R C 0.854 177.053 176.300 -0.168 0.000 1.047 18 R CA -0.008 55.929 56.100 -0.272 0.000 1.034 18 R CB -0.136 30.092 30.300 -0.120 0.000 0.875 18 R HN 0.397 nan 8.270 nan 0.000 0.473 19 N N 1.995 120.583 118.700 -0.187 0.000 2.429 19 N HA -0.105 4.635 4.740 0.000 0.000 0.271 19 N C 0.370 175.830 175.510 -0.083 0.000 1.272 19 N CA 0.404 53.386 53.050 -0.113 0.000 0.921 19 N CB 0.769 39.191 38.487 -0.108 0.000 1.128 19 N HN 0.035 nan 8.380 nan 0.000 0.481 20 D N 2.942 123.310 120.400 -0.054 0.000 2.230 20 D HA -0.197 4.443 4.640 0.000 0.000 0.189 20 D C 0.223 176.506 176.300 -0.028 0.000 1.006 20 D CA 1.086 55.066 54.000 -0.033 0.000 0.853 20 D CB -0.151 40.634 40.800 -0.024 0.000 0.959 20 D HN 0.380 nan 8.370 nan 0.000 0.449 21 V N 1.080 120.976 119.914 -0.030 0.000 3.035 21 V HA -0.207 3.913 4.120 0.000 0.000 0.279 21 V C 0.845 176.927 176.094 -0.019 0.000 1.460 21 V CA 0.770 63.056 62.300 -0.024 0.000 1.463 21 V CB -0.647 31.159 31.823 -0.029 0.000 0.834 21 V HN 0.441 nan 8.190 nan 0.000 0.478 22 S N 2.526 118.219 115.700 -0.012 0.000 2.560 22 S HA 0.069 4.539 4.470 0.000 0.000 0.284 22 S C 0.648 175.245 174.600 -0.006 0.000 1.327 22 S CA -0.129 58.067 58.200 -0.006 0.000 1.055 22 S CB 0.744 63.941 63.200 -0.004 0.000 0.868 22 S HN 0.736 nan 8.310 nan 0.000 0.506 23 D N 1.800 122.200 120.400 0.000 0.000 2.311 23 D HA -0.071 4.569 4.640 0.000 0.000 0.212 23 D C 1.906 178.206 176.300 -0.001 0.000 0.972 23 D CA 1.354 55.355 54.000 0.002 0.000 0.887 23 D CB -0.203 40.603 40.800 0.010 0.000 0.915 23 D HN 0.569 nan 8.370 nan 0.000 0.497 24 S N 0.329 116.028 115.700 -0.001 0.000 2.344 24 S HA -0.192 4.279 4.470 0.000 0.000 0.217 24 S C 1.738 176.334 174.600 -0.006 0.000 1.033 24 S CA 1.161 59.359 58.200 -0.003 0.000 1.017 24 S CB -0.114 63.084 63.200 -0.003 0.000 0.941 24 S HN 0.235 nan 8.310 nan 0.000 0.430 25 E N 0.627 120.822 120.200 -0.008 0.000 2.208 25 E HA -0.067 4.283 4.350 0.000 0.000 0.193 25 E C 2.252 178.844 176.600 -0.013 0.000 0.988 25 E CA 0.658 57.051 56.400 -0.011 0.000 0.828 25 E CB -0.034 29.658 29.700 -0.013 0.000 0.763 25 E HN 0.497 nan 8.360 nan 0.000 0.478 26 K N 1.366 121.758 120.400 -0.013 0.000 1.978 26 K HA -0.158 4.162 4.320 0.000 0.000 0.214 26 K C 2.097 178.689 176.600 -0.013 0.000 1.049 26 K CA 1.385 57.662 56.287 -0.016 0.000 0.939 26 K CB -0.088 32.402 32.500 -0.016 0.000 0.721 26 K HN -0.027 nan 8.250 nan 0.000 0.441 27 K N 0.441 120.836 120.400 -0.008 0.000 2.103 27 K HA -0.158 4.162 4.320 0.000 0.000 0.207 27 K C 2.234 178.829 176.600 -0.008 0.000 1.048 27 K CA 1.342 57.625 56.287 -0.006 0.000 0.930 27 K CB -0.200 32.299 32.500 -0.002 0.000 0.716 27 K HN 0.172 nan 8.250 nan 0.000 0.444 28 A N 1.103 123.918 122.820 -0.008 0.000 1.877 28 A HA -0.161 4.159 4.320 0.000 0.000 0.216 28 A C 2.297 179.874 177.584 -0.012 0.000 1.186 28 A CA 2.087 54.118 52.037 -0.009 0.000 0.620 28 A CB -1.007 17.987 19.000 -0.009 0.000 0.822 28 A HN 0.253 nan 8.150 nan 0.000 0.443 29 T N -0.167 114.378 114.554 -0.015 0.000 2.674 29 T HA -0.122 4.228 4.350 0.000 0.000 0.265 29 T C 1.877 176.564 174.700 -0.021 0.000 1.039 29 T CA 1.584 63.672 62.100 -0.020 0.000 1.150 29 T CB -0.576 68.278 68.868 -0.023 0.000 0.864 29 T HN 0.133 nan 8.240 nan 0.000 0.427 30 V N 1.702 121.605 119.914 -0.019 0.000 2.439 30 V HA -0.185 3.935 4.120 0.000 0.000 0.253 30 V C 2.694 178.779 176.094 -0.015 0.000 1.074 30 V CA 1.693 63.982 62.300 -0.018 0.000 1.076 30 V CB -0.524 31.290 31.823 -0.014 0.000 0.664 30 V HN 0.414 nan 8.190 nan 0.000 0.461 31 E N -0.277 119.916 120.200 -0.012 0.000 2.051 31 E HA -0.126 4.224 4.350 0.000 0.000 0.189 31 E C 2.091 178.686 176.600 -0.008 0.000 0.979 31 E CA 0.888 57.284 56.400 -0.008 0.000 0.803 31 E CB -0.262 29.435 29.700 -0.005 0.000 0.761 31 E HN 0.460 nan 8.360 nan 0.000 0.451 32 L N 1.098 122.314 121.223 -0.012 0.000 2.012 32 L HA -0.171 4.169 4.340 0.000 0.000 0.210 32 L C 2.341 179.200 176.870 -0.017 0.000 1.073 32 L CA 1.583 56.415 54.840 -0.012 0.000 0.748 32 L CB -0.794 41.256 42.059 -0.016 0.000 0.891 32 L HN 0.116 nan 8.230 nan 0.000 0.431 33 L N -0.568 120.638 121.223 -0.028 0.000 1.994 33 L HA -0.226 4.114 4.340 0.000 0.000 0.208 33 L C 2.399 179.248 176.870 -0.035 0.000 1.071 33 L CA 1.474 56.286 54.840 -0.045 0.000 0.745 33 L CB -0.877 41.150 42.059 -0.053 0.000 0.892 33 L HN 0.370 nan 8.230 nan 0.000 0.431 34 N N -0.019 118.668 118.700 -0.022 0.000 2.258 34 N HA -0.223 4.518 4.740 0.000 0.000 0.187 34 N C 1.915 177.428 175.510 0.005 0.000 1.012 34 N CA 1.085 54.129 53.050 -0.010 0.000 0.870 34 N CB -0.163 38.320 38.487 -0.006 0.000 0.977 34 N HN 0.300 nan 8.380 nan 0.000 0.434 35 R N 0.645 121.150 120.500 0.008 0.000 2.073 35 R HA -0.043 4.297 4.340 0.000 0.000 0.229 35 R C 1.760 178.090 176.300 0.051 0.000 1.120 35 R CA 0.969 57.083 56.100 0.023 0.000 0.967 35 R CB 0.145 30.456 30.300 0.018 0.000 0.862 35 R HN 0.218 nan 8.270 nan 0.000 0.436 36 Q N 0.095 119.925 119.800 0.051 0.000 2.079 36 Q HA -0.098 4.242 4.340 0.000 0.000 0.200 36 Q C 2.274 178.361 176.000 0.145 0.000 0.974 36 Q CA 1.246 57.125 55.803 0.126 0.000 0.840 36 Q CB -0.357 28.386 28.738 0.009 0.000 0.898 36 Q HN 0.209 nan 8.270 nan 0.000 0.430 37 V N 1.677 121.598 119.914 0.012 0.000 2.252 37 V HA -0.287 3.833 4.120 0.000 0.000 0.249 37 V C 2.408 178.554 176.094 0.085 0.000 1.056 37 V CA 1.732 64.039 62.300 0.011 0.000 1.022 37 V CB -0.662 31.150 31.823 -0.018 0.000 0.641 37 V HN 0.274 nan 8.190 nan 0.000 0.445 38 I N -0.484 120.126 120.570 0.067 0.000 2.127 38 I HA -0.361 3.809 4.170 0.000 0.000 0.241 38 I C 2.689 178.851 176.117 0.076 0.000 1.075 38 I CA 2.237 63.573 61.300 0.060 0.000 1.334 38 I CB -0.506 37.518 38.000 0.040 0.000 1.040 38 I HN 0.403 nan 8.210 nan 0.000 0.405 39 Q N 0.664 120.521 119.800 0.095 0.000 2.061 39 Q HA -0.243 4.097 4.340 0.000 0.000 0.204 39 Q C 2.298 178.321 176.000 0.038 0.000 0.984 39 Q CA 2.111 57.947 55.803 0.056 0.000 0.846 39 Q CB -0.135 28.640 28.738 0.060 0.000 0.902 39 Q HN 0.334 nan 8.270 nan 0.000 0.421 40 F N 0.579 120.491 119.950 -0.063 0.000 2.102 40 F HA -0.193 4.334 4.527 0.000 0.000 0.298 40 F C 2.176 177.944 175.800 -0.052 0.000 1.105 40 F CA 1.179 59.137 58.000 -0.070 0.000 1.239 40 F CB -0.355 38.621 39.000 -0.041 0.000 0.991 40 F HN 0.111 nan 8.300 nan 0.000 0.474 41 I N -0.125 120.546 120.570 0.169 0.000 2.194 41 I HA -0.351 3.819 4.170 0.000 0.000 0.246 41 I C 2.128 178.267 176.117 0.036 0.000 1.093 41 I CA 1.955 63.307 61.300 0.087 0.000 1.355 41 I CB -0.485 37.555 38.000 0.067 0.000 1.046 41 I HN 0.125 nan 8.210 nan 0.000 0.413 42 D N 0.639 121.050 120.400 0.018 0.000 2.144 42 D HA -0.170 4.470 4.640 0.000 0.000 0.200 42 D C 1.959 178.229 176.300 -0.050 0.000 0.978 42 D CA 0.750 54.746 54.000 -0.006 0.000 0.833 42 D CB 0.048 40.848 40.800 -0.001 0.000 0.961 42 D HN 0.110 nan 8.370 nan 0.000 0.470 43 L N 0.233 121.390 121.223 -0.110 0.000 2.201 43 L HA -0.075 4.266 4.340 0.000 0.000 0.212 43 L C 2.185 178.970 176.870 -0.141 0.000 1.105 43 L CA 1.791 56.505 54.840 -0.210 0.000 0.775 43 L CB -0.774 41.014 42.059 -0.452 0.000 0.913 43 L HN 0.137 nan 8.230 nan 0.000 0.440 44 S N -1.364 114.294 115.700 -0.070 0.000 2.371 44 S HA -0.138 4.332 4.470 0.000 0.000 0.224 44 S C 2.029 176.583 174.600 -0.077 0.000 1.029 44 S CA 1.150 59.329 58.200 -0.034 0.000 0.978 44 S CB -0.879 62.331 63.200 0.017 0.000 0.833 44 S HN 0.455 nan 8.310 nan 0.000 0.466 45 L N 0.835 122.022 121.223 -0.060 0.000 2.046 45 L HA 0.017 4.358 4.340 0.000 0.000 0.208 45 L C 2.625 179.407 176.870 -0.147 0.000 1.077 45 L CA 1.220 56.019 54.840 -0.069 0.000 0.747 45 L CB -0.592 41.466 42.059 -0.002 0.000 0.896 45 L HN 0.306 nan 8.230 nan 0.000 0.432 46 I N -0.581 119.903 120.570 -0.144 0.000 2.286 46 I HA -0.280 3.890 4.170 0.000 0.000 0.248 46 I C 2.464 178.373 176.117 -0.347 0.000 1.115 46 I CA 1.453 62.596 61.300 -0.262 0.000 1.392 46 I CB -0.472 37.435 38.000 -0.154 0.000 1.065 46 I HN 0.281 nan 8.210 nan 0.000 0.418 47 T N 0.457 114.900 114.554 -0.186 0.000 2.708 47 T HA -0.151 4.200 4.350 0.000 0.000 0.266 47 T C 1.959 176.458 174.700 -0.335 0.000 1.037 47 T CA 1.043 63.060 62.100 -0.139 0.000 1.146 47 T CB -0.095 68.781 68.868 0.014 0.000 0.865 47 T HN 0.136 nan 8.240 nan 0.000 0.435 48 K N 1.021 121.128 120.400 -0.488 0.000 2.211 48 K HA 0.045 4.366 4.320 0.000 0.000 0.203 48 K C 2.466 178.363 176.600 -1.171 0.000 1.050 48 K CA 0.699 56.419 56.287 -0.946 0.000 0.945 48 K CB -0.252 31.604 32.500 -1.074 0.000 0.732 48 K HN 0.319 nan 8.250 nan 0.000 0.451 49 Q N 0.209 119.629 119.800 -0.633 0.000 2.050 49 Q HA -0.068 4.272 4.340 0.000 0.000 0.202 49 Q C 2.039 177.917 176.000 -0.204 0.000 0.980 49 Q CA 1.644 57.298 55.803 -0.248 0.000 0.840 49 Q CB -0.175 28.424 28.738 -0.232 0.000 0.898 49 Q HN 0.265 nan 8.270 nan 0.000 0.424 50 A N -0.135 122.463 122.820 -0.371 0.000 1.877 50 A HA -0.237 4.084 4.320 0.000 0.000 0.216 50 A C 1.907 179.318 177.584 -0.288 0.000 1.186 50 A CA 1.942 53.739 52.037 -0.400 0.000 0.620 50 A CB -0.976 17.898 19.000 -0.211 0.000 0.822 50 A HN 0.544 nan 8.150 nan 0.000 0.443 51 H N -1.203 117.651 119.070 -0.360 0.000 2.265 51 H HA -0.243 4.313 4.556 0.000 0.000 0.293 51 H C 1.864 177.229 175.328 0.062 0.000 1.089 51 H CA 2.810 58.687 56.048 -0.285 0.000 1.244 51 H CB -0.267 29.148 29.762 -0.579 0.000 1.355 51 H HN 0.648 nan 8.280 nan 0.000 0.485 52 W N 0.309 121.652 121.300 0.071 0.000 2.418 52 W HA 0.008 4.668 4.660 0.000 0.000 0.292 52 W C 1.384 177.945 176.519 0.070 0.000 1.213 52 W CA 0.634 58.015 57.345 0.060 0.000 1.283 52 W CB -0.623 28.897 29.460 0.100 0.000 1.119 52 W HN 0.356 nan 8.180 nan 0.000 0.542 53 N N 0.356 119.230 118.700 0.291 0.000 2.270 53 N HA 0.047 4.787 4.740 0.000 0.000 0.198 53 N C 0.686 176.368 175.510 0.287 0.000 1.117 53 N CA 0.219 53.441 53.050 0.288 0.000 0.845 53 N CB 0.070 38.767 38.487 0.350 0.000 0.980 53 N HN 0.225 nan 8.380 nan 0.000 0.486 54 M N -0.090 119.584 119.600 0.123 0.000 2.247 54 M HA 0.454 4.935 4.480 0.000 0.000 0.326 54 M C -0.307 176.139 176.300 0.244 0.000 1.134 54 M CA -0.082 55.364 55.300 0.244 0.000 1.136 54 M CB 1.241 33.940 32.600 0.165 0.000 1.454 54 M HN -0.226 nan 8.290 nan 0.000 0.467 55 R N 0.244 120.872 120.500 0.214 0.000 2.716 55 R HA 0.814 5.154 4.340 0.000 0.000 0.271 55 R C -0.601 175.750 176.300 0.086 0.000 1.028 55 R CA -0.369 55.727 56.100 -0.006 0.000 0.883 55 R CB 2.053 32.307 30.300 -0.078 0.000 1.250 55 R HN 1.170 nan 8.270 nan 0.000 0.465 56 G N 0.330 109.144 108.800 0.024 0.000 2.396 56 G HA2 0.178 4.138 3.960 0.000 0.000 0.254 56 G HA3 0.178 4.138 3.960 0.000 0.000 0.254 56 G C -1.080 173.877 174.900 0.095 0.000 1.248 56 G CA -0.536 44.599 45.100 0.059 0.000 1.033 56 G HN 0.793 nan 8.290 nan 0.000 0.502 57 A N -0.232 122.633 122.820 0.074 0.000 2.540 57 A HA 0.522 4.842 4.320 0.000 0.000 0.239 57 A C 1.322 178.955 177.584 0.081 0.000 1.061 57 A CA 1.638 53.714 52.037 0.065 0.000 0.758 57 A CB -0.513 18.512 19.000 0.042 0.000 0.991 57 A HN 2.295 nan 8.150 nan 0.000 0.502 58 N N 0.639 119.379 118.700 0.066 0.000 2.747 58 N HA -0.234 4.506 4.740 0.000 0.000 0.249 58 N C 0.439 175.981 175.510 0.054 0.000 1.107 58 N CA 0.784 53.855 53.050 0.035 0.000 0.707 58 N CB -1.083 37.404 38.487 -0.000 0.000 1.054 58 N HN 0.793 nan 8.380 nan 0.000 0.555 59 F N 0.922 120.860 119.950 -0.019 0.000 2.010 59 F HA -0.194 4.333 4.527 0.000 0.000 0.296 59 F C 2.221 178.013 175.800 -0.014 0.000 1.146 59 F CA 1.911 59.900 58.000 -0.019 0.000 1.181 59 F CB -0.496 38.480 39.000 -0.042 0.000 0.965 59 F HN 0.188 nan 8.300 nan 0.000 0.480 60 I N 1.316 121.635 120.570 -0.417 0.000 2.145 60 I HA -0.339 3.831 4.170 0.000 0.000 0.244 60 I C 2.438 178.360 176.117 -0.324 0.000 1.075 60 I CA 1.839 62.847 61.300 -0.486 0.000 1.332 60 I CB -1.213 36.719 38.000 -0.113 0.000 1.033 60 I HN 0.354 nan 8.210 nan 0.000 0.410 61 A N -0.794 121.898 122.820 -0.213 0.000 1.902 61 A HA -0.153 4.167 4.320 0.000 0.000 0.217 61 A C 2.376 179.811 177.584 -0.247 0.000 1.181 61 A CA 2.215 54.132 52.037 -0.201 0.000 0.623 61 A CB -1.181 17.721 19.000 -0.162 0.000 0.818 61 A HN 0.330 nan 8.150 nan 0.000 0.443 62 V N -0.558 119.216 119.914 -0.233 0.000 2.379 62 V HA -0.223 3.897 4.120 0.000 0.000 0.245 62 V C 2.429 178.372 176.094 -0.250 0.000 1.044 62 V CA 2.311 64.477 62.300 -0.222 0.000 1.036 62 V CB -1.045 30.704 31.823 -0.124 0.000 0.664 62 V HN 0.862 nan 8.190 nan 0.000 0.453 63 H N 1.146 119.944 119.070 -0.453 0.000 2.289 63 H HA -0.217 4.339 4.556 0.000 0.000 0.296 63 H C 2.228 177.434 175.328 -0.204 0.000 1.091 63 H CA 2.533 58.303 56.048 -0.462 0.000 1.274 63 H CB -0.023 29.129 29.762 -1.016 0.000 1.364 63 H HN 0.543 nan 8.280 nan 0.000 0.490 64 E N -0.218 119.802 120.200 -0.299 0.000 2.107 64 E HA -0.152 4.198 4.350 0.000 0.000 0.191 64 E C 2.398 178.773 176.600 -0.375 0.000 0.982 64 E CA 0.888 57.115 56.400 -0.289 0.000 0.809 64 E CB -0.144 29.446 29.700 -0.184 0.000 0.756 64 E HN 0.555 nan 8.360 nan 0.000 0.459 65 M N 1.015 120.360 119.600 -0.426 0.000 2.149 65 M HA -0.200 4.280 4.480 0.000 0.000 0.261 65 M C 1.945 177.682 176.300 -0.938 0.000 1.064 65 M CA 1.450 56.366 55.300 -0.639 0.000 1.102 65 M CB 0.001 32.234 32.600 -0.612 0.000 1.369 65 M HN 0.117 nan 8.290 nan 0.000 0.408 66 L N -0.260 120.568 121.223 -0.658 0.000 2.083 66 L HA -0.228 4.112 4.340 0.000 0.000 0.209 66 L C 1.903 178.485 176.870 -0.479 0.000 1.083 66 L CA 1.040 55.561 54.840 -0.532 0.000 0.752 66 L CB -1.003 40.897 42.059 -0.265 0.000 0.899 66 L HN 0.275 nan 8.230 nan 0.000 0.433 67 D N 0.227 120.320 120.400 -0.512 0.000 2.218 67 D HA -0.127 4.513 4.640 0.000 0.000 0.204 67 D C 2.088 178.200 176.300 -0.314 0.000 0.976 67 D CA 1.341 55.071 54.000 -0.450 0.000 0.853 67 D CB -0.128 40.417 40.800 -0.424 0.000 0.939 67 D HN 0.353 nan 8.370 nan 0.000 0.481 68 G N -0.106 108.454 108.800 -0.400 0.000 2.402 68 G HA2 -0.216 3.745 3.960 0.000 0.000 0.216 68 G HA3 -0.216 3.745 3.960 0.000 0.000 0.216 68 G C 1.315 176.100 174.900 -0.193 0.000 1.162 68 G CA 0.149 45.062 45.100 -0.312 0.000 0.777 68 G HN 0.145 nan 8.290 nan 0.000 0.539 69 F N 0.902 120.638 119.950 -0.357 0.000 2.113 69 F HA 0.094 4.622 4.527 0.000 0.000 0.297 69 F C 2.617 178.428 175.800 0.018 0.000 1.103 69 F CA 0.822 58.601 58.000 -0.369 0.000 1.248 69 F CB -0.926 37.879 39.000 -0.325 0.000 0.999 69 F HN 0.066 nan 8.300 nan 0.000 0.475 70 R N 0.164 120.741 120.500 0.129 0.000 2.096 70 R HA -0.178 4.163 4.340 0.000 0.000 0.240 70 R C 2.047 178.400 176.300 0.089 0.000 1.139 70 R CA 2.221 58.364 56.100 0.072 0.000 0.952 70 R CB -0.612 29.638 30.300 -0.084 0.000 0.854 70 R HN 0.232 nan 8.270 nan 0.000 0.436 71 T N 0.609 115.191 114.554 0.047 0.000 2.684 71 T HA -0.143 4.207 4.350 0.000 0.000 0.267 71 T C 1.820 176.586 174.700 0.111 0.000 1.036 71 T CA 1.554 63.684 62.100 0.049 0.000 1.148 71 T CB -0.335 68.539 68.868 0.011 0.000 0.863 71 T HN 0.494 nan 8.240 nan 0.000 0.436 72 A N 1.084 124.036 122.820 0.219 0.000 1.902 72 A HA 0.003 4.324 4.320 0.000 0.000 0.217 72 A C 2.219 179.997 177.584 0.323 0.000 1.181 72 A CA 1.089 53.294 52.037 0.280 0.000 0.623 72 A CB -0.847 18.513 19.000 0.599 0.000 0.818 72 A HN 0.331 nan 8.150 nan 0.000 0.443 73 L N 0.105 121.578 121.223 0.417 0.000 1.990 73 L HA -0.201 4.139 4.340 0.000 0.000 0.213 73 L C 2.406 179.458 176.870 0.304 0.000 1.072 73 L CA 1.870 56.965 54.840 0.424 0.000 0.755 73 L CB -0.634 41.608 42.059 0.306 0.000 0.889 73 L HN 0.452 nan 8.230 nan 0.000 0.432 74 I N -0.908 119.765 120.570 0.172 0.000 2.361 74 I HA -0.268 3.902 4.170 0.000 0.000 0.251 74 I C 1.919 178.059 176.117 0.039 0.000 1.133 74 I CA 0.951 62.307 61.300 0.093 0.000 1.413 74 I CB -0.462 37.571 38.000 0.055 0.000 1.073 74 I HN 0.314 nan 8.210 nan 0.000 0.424 75 D N -0.047 120.355 120.400 0.003 0.000 2.097 75 D HA -0.159 4.481 4.640 0.000 0.000 0.197 75 D C 2.125 178.351 176.300 -0.124 0.000 0.984 75 D CA 1.263 55.209 54.000 -0.090 0.000 0.826 75 D CB -0.350 40.348 40.800 -0.170 0.000 0.973 75 D HN 0.390 nan 8.370 nan 0.000 0.460 76 H N 0.850 119.909 119.070 -0.018 0.000 2.321 76 H HA -0.042 4.514 4.556 0.000 0.000 0.300 76 H C 2.408 177.590 175.328 -0.244 0.000 1.087 76 H CA 0.435 56.405 56.048 -0.130 0.000 1.319 76 H CB -0.531 29.151 29.762 -0.134 0.000 1.379 76 H HN 0.140 nan 8.280 nan 0.000 0.501 77 L N 0.697 121.872 121.223 -0.081 0.000 1.990 77 L HA -0.223 4.118 4.340 0.000 0.000 0.213 77 L C 2.384 179.198 176.870 -0.092 0.000 1.072 77 L CA 2.046 56.805 54.840 -0.136 0.000 0.755 77 L CB -0.331 41.738 42.059 0.017 0.000 0.889 77 L HN 0.230 nan 8.230 nan 0.000 0.432 78 D N -1.294 119.077 120.400 -0.050 0.000 2.144 78 D HA -0.187 4.453 4.640 0.000 0.000 0.199 78 D C 1.805 178.073 176.300 -0.054 0.000 0.984 78 D CA 1.852 55.827 54.000 -0.042 0.000 0.834 78 D CB 0.237 41.019 40.800 -0.030 0.000 0.955 78 D HN 0.434 nan 8.370 nan 0.000 0.465 79 T N 0.434 114.950 114.554 -0.063 0.000 2.821 79 T HA -0.088 4.262 4.350 0.000 0.000 0.267 79 T C 2.128 176.786 174.700 -0.070 0.000 1.046 79 T CA 0.959 63.024 62.100 -0.057 0.000 1.139 79 T CB -0.023 68.819 68.868 -0.043 0.000 0.871 79 T HN 0.211 nan 8.240 nan 0.000 0.454 80 M N 0.803 120.339 119.600 -0.106 0.000 2.123 80 M HA 0.064 4.545 4.480 0.000 0.000 0.263 80 M C 2.908 179.156 176.300 -0.087 0.000 1.069 80 M CA 1.321 56.548 55.300 -0.121 0.000 1.133 80 M CB -0.476 31.999 32.600 -0.207 0.000 1.356 80 M HN 0.286 nan 8.290 nan 0.000 0.415 81 A N 0.728 123.501 122.820 -0.079 0.000 1.883 81 A HA -0.210 4.110 4.320 0.000 0.000 0.217 81 A C 1.905 179.464 177.584 -0.041 0.000 1.186 81 A CA 1.981 53.987 52.037 -0.052 0.000 0.624 81 A CB -0.835 18.142 19.000 -0.039 0.000 0.822 81 A HN 0.554 nan 8.150 nan 0.000 0.444 82 E N -1.263 118.913 120.200 -0.041 0.000 2.268 82 E HA -0.176 4.175 4.350 0.000 0.000 0.195 82 E C 2.180 178.758 176.600 -0.037 0.000 0.995 82 E CA 0.873 57.252 56.400 -0.035 0.000 0.836 82 E CB -0.065 29.615 29.700 -0.032 0.000 0.763 82 E HN 0.447 nan 8.360 nan 0.000 0.491 83 R N 1.348 121.822 120.500 -0.044 0.000 2.092 83 R HA -0.034 4.307 4.340 0.000 0.000 0.231 83 R C 1.909 178.185 176.300 -0.040 0.000 1.119 83 R CA 1.564 57.638 56.100 -0.043 0.000 0.970 83 R CB -0.666 29.605 30.300 -0.049 0.000 0.864 83 R HN 0.126 nan 8.270 nan 0.000 0.440 84 A N -0.105 122.692 122.820 -0.039 0.000 1.858 84 A HA -0.092 4.229 4.320 0.000 0.000 0.216 84 A C 2.305 179.871 177.584 -0.029 0.000 1.190 84 A CA 1.826 53.843 52.037 -0.033 0.000 0.617 84 A CB -0.906 18.076 19.000 -0.030 0.000 0.827 84 A HN 0.153 nan 8.150 nan 0.000 0.443 85 V N 0.049 119.946 119.914 -0.028 0.000 2.380 85 V HA -0.363 3.757 4.120 0.000 0.000 0.251 85 V C 2.628 178.703 176.094 -0.032 0.000 1.063 85 V CA 2.364 64.649 62.300 -0.025 0.000 1.055 85 V CB -1.042 30.768 31.823 -0.022 0.000 0.657 85 V HN 0.640 nan 8.190 nan 0.000 0.455 86 Q N -0.479 119.299 119.800 -0.036 0.000 2.084 86 Q HA -0.103 4.238 4.340 0.000 0.000 0.202 86 Q C 1.954 177.924 176.000 -0.051 0.000 0.978 86 Q CA 1.361 57.138 55.803 -0.043 0.000 0.844 86 Q CB -0.163 28.550 28.738 -0.041 0.000 0.898 86 Q HN 0.550 nan 8.270 nan 0.000 0.426 87 L N -0.832 120.365 121.223 -0.044 0.000 2.645 87 L HA 0.130 4.470 4.340 0.000 0.000 0.235 87 L C 1.042 177.887 176.870 -0.041 0.000 1.150 87 L CA 0.434 55.247 54.840 -0.044 0.000 0.911 87 L CB -0.107 41.931 42.059 -0.035 0.000 1.077 87 L HN 0.485 nan 8.230 nan 0.000 0.438 88 G N -0.659 108.118 108.800 -0.039 0.000 2.194 88 G HA2 -0.230 3.730 3.960 0.000 0.000 0.236 88 G HA3 -0.230 3.730 3.960 0.000 0.000 0.236 88 G C 0.643 175.535 174.900 -0.013 0.000 0.987 88 G CA -0.165 44.919 45.100 -0.027 0.000 0.635 88 G HN 0.505 nan 8.290 nan 0.000 0.520 89 G N -1.049 107.742 108.800 -0.015 0.000 2.516 89 G HA2 0.568 4.528 3.960 0.000 0.000 0.276 89 G HA3 0.568 4.528 3.960 0.000 0.000 0.276 89 G C -0.378 174.517 174.900 -0.008 0.000 1.390 89 G CA 0.315 45.409 45.100 -0.010 0.000 1.050 89 G HN 1.077 nan 8.290 nan 0.000 0.519 90 V N 0.245 120.155 119.914 -0.006 0.000 2.482 90 V HA 0.573 4.693 4.120 0.000 0.000 0.295 90 V C 0.431 176.522 176.094 -0.006 0.000 1.026 90 V CA -0.752 61.546 62.300 -0.004 0.000 0.856 90 V CB 1.144 32.968 31.823 0.001 0.000 1.001 90 V HN 1.076 nan 8.190 nan 0.000 0.424 91 A N 6.545 129.360 122.820 -0.008 0.000 2.492 91 A HA 0.636 4.956 4.320 0.000 0.000 0.254 91 A C -0.388 177.194 177.584 -0.002 0.000 1.091 91 A CA 0.128 52.160 52.037 -0.009 0.000 0.768 91 A CB -0.064 18.929 19.000 -0.013 0.000 1.028 91 A HN 0.806 nan 8.150 nan 0.000 0.498 92 L N 3.185 124.408 121.223 0.000 0.000 2.294 92 L HA 0.596 4.936 4.340 0.000 0.000 0.283 92 L C 0.958 177.835 176.870 0.011 0.000 1.015 92 L CA -0.079 54.765 54.840 0.006 0.000 0.831 92 L CB 1.784 43.847 42.059 0.007 0.000 1.217 92 L HN 0.872 nan 8.230 nan 0.000 0.420 93 G N 0.616 109.424 108.800 0.013 0.000 4.765 93 G HA2 0.081 4.042 3.960 0.000 0.000 0.276 93 G HA3 0.081 4.042 3.960 0.000 0.000 0.276 93 G C 0.294 175.208 174.900 0.022 0.000 0.986 93 G CA -0.021 45.091 45.100 0.019 0.000 0.755 93 G HN 0.507 nan 8.290 nan 0.000 0.391 94 T N -2.923 111.643 114.554 0.020 0.000 2.868 94 T HA 0.293 4.643 4.350 0.000 0.000 0.292 94 T C 1.526 176.241 174.700 0.025 0.000 1.028 94 T CA 0.668 62.781 62.100 0.022 0.000 1.059 94 T CB 1.783 70.663 68.868 0.019 0.000 0.991 94 T HN -0.059 nan 8.240 nan 0.000 0.531 95 T N 0.755 115.325 114.554 0.028 0.000 2.803 95 T HA -0.164 4.186 4.350 0.000 0.000 0.269 95 T C 1.888 176.606 174.700 0.029 0.000 1.052 95 T CA 1.643 63.763 62.100 0.032 0.000 1.136 95 T CB -0.452 68.436 68.868 0.035 0.000 0.864 95 T HN 0.653 nan 8.240 nan 0.000 0.467 96 Q N 0.718 120.533 119.800 0.025 0.000 1.967 96 Q HA -0.027 4.313 4.340 0.000 0.000 0.202 96 Q C 2.555 178.568 176.000 0.022 0.000 0.985 96 Q CA 1.319 57.136 55.803 0.022 0.000 0.839 96 Q CB -1.370 27.380 28.738 0.019 0.000 0.906 96 Q HN 0.486 nan 8.270 nan 0.000 0.423 97 V N 1.983 121.909 119.914 0.020 0.000 2.380 97 V HA -0.247 3.873 4.120 0.000 0.000 0.251 97 V C 2.464 178.571 176.094 0.022 0.000 1.063 97 V CA 1.409 63.720 62.300 0.019 0.000 1.055 97 V CB -0.635 31.199 31.823 0.018 0.000 0.657 97 V HN 0.249 nan 8.190 nan 0.000 0.455 98 I N 0.334 120.919 120.570 0.025 0.000 2.163 98 I HA -0.231 3.939 4.170 0.000 0.000 0.240 98 I C 2.359 178.493 176.117 0.027 0.000 1.081 98 I CA 1.835 63.152 61.300 0.028 0.000 1.353 98 I CB -1.726 36.293 38.000 0.032 0.000 1.054 98 I HN 0.482 nan 8.210 nan 0.000 0.407 99 N N 0.815 119.532 118.700 0.029 0.000 2.061 99 N HA -0.223 4.517 4.740 0.000 0.000 0.193 99 N C 1.981 177.506 175.510 0.025 0.000 1.030 99 N CA 2.122 55.190 53.050 0.030 0.000 0.856 99 N CB 0.185 38.690 38.487 0.030 0.000 1.023 99 N HN 0.420 nan 8.380 nan 0.000 0.424 100 S N -0.519 115.194 115.700 0.022 0.000 2.414 100 S HA 0.076 4.546 4.470 0.000 0.000 0.227 100 S C 1.562 176.173 174.600 0.018 0.000 1.022 100 S CA 0.421 58.632 58.200 0.019 0.000 0.958 100 S CB 0.133 63.343 63.200 0.017 0.000 0.797 100 S HN 0.213 nan 8.310 nan 0.000 0.493 101 K N 1.299 121.710 120.400 0.018 0.000 2.334 101 K HA 0.184 4.504 4.320 0.000 0.000 0.195 101 K C 0.881 177.492 176.600 0.017 0.000 1.045 101 K CA 0.358 56.655 56.287 0.017 0.000 1.004 101 K CB -0.763 31.747 32.500 0.017 0.000 0.837 101 K HN 0.441 nan 8.250 nan 0.000 0.510 102 T N 5.088 119.654 114.554 0.019 0.000 2.792 102 T HA 0.026 4.376 4.350 0.000 0.000 0.286 102 T C -1.695 173.012 174.700 0.013 0.000 0.970 102 T CA -1.030 61.080 62.100 0.017 0.000 1.187 102 T CB 0.560 69.439 68.868 0.019 0.000 0.915 102 T HN 0.010 nan 8.240 nan 0.000 0.529 103 P HA 0.140 nan 4.420 nan 0.000 0.252 103 P C -0.227 177.075 177.300 0.002 0.000 1.265 103 P CA 0.155 63.257 63.100 0.003 0.000 0.775 103 P CB 0.036 31.734 31.700 -0.002 0.000 1.128 104 L N 0.437 121.664 121.223 0.007 0.000 2.282 104 L HA 0.328 4.668 4.340 0.000 0.000 0.288 104 L C 0.710 177.601 176.870 0.036 0.000 1.033 104 L CA -0.956 53.894 54.840 0.017 0.000 0.807 104 L CB 1.520 43.586 42.059 0.011 0.000 1.209 104 L HN -0.233 nan 8.230 nan 0.000 0.423 105 K N 2.225 122.648 120.400 0.037 0.000 2.436 105 K HA 0.040 4.360 4.320 0.000 0.000 0.282 105 K C 0.473 177.110 176.600 0.062 0.000 1.044 105 K CA -0.032 56.278 56.287 0.037 0.000 1.028 105 K CB 0.684 33.196 32.500 0.020 0.000 0.919 105 K HN 0.552 nan 8.250 nan 0.000 0.474 106 S N 3.197 118.934 115.700 0.062 0.000 2.711 106 S HA -0.206 4.264 4.470 0.000 0.000 0.320 106 S C -0.472 174.199 174.600 0.118 0.000 1.240 106 S CA -0.026 58.229 58.200 0.092 0.000 1.034 106 S CB 0.044 63.284 63.200 0.067 0.000 0.741 106 S HN 0.382 nan 8.310 nan 0.000 0.496 107 Y N 6.896 127.221 120.300 0.042 0.000 2.335 107 Y HA 0.361 4.912 4.550 0.000 0.000 0.331 107 Y C -1.636 174.291 175.900 0.044 0.000 1.094 107 Y CA -2.022 56.108 58.100 0.051 0.000 1.253 107 Y CB 0.688 39.194 38.460 0.077 0.000 1.203 107 Y HN 0.537 nan 8.280 nan 0.000 0.508 108 P HA -0.051 nan 4.420 nan 0.000 0.262 108 P C -0.187 177.120 177.300 0.013 0.000 1.199 108 P CA 0.571 63.576 63.100 -0.158 0.000 0.763 108 P CB 0.654 32.170 31.700 -0.305 0.000 0.790 109 L N 2.406 123.667 121.223 0.065 0.000 2.688 109 L HA 0.089 4.430 4.340 0.000 0.000 0.234 109 L C 1.194 178.083 176.870 0.031 0.000 1.192 109 L CA 0.315 55.224 54.840 0.114 0.000 0.984 109 L CB -0.577 41.552 42.059 0.115 0.000 1.232 109 L HN 0.415 nan 8.230 nan 0.000 0.465 110 D N 0.167 120.528 120.400 -0.064 0.000 2.486 110 D HA 0.053 4.693 4.640 0.000 0.000 0.243 110 D C 0.768 176.872 176.300 -0.327 0.000 1.146 110 D CA -0.204 53.718 54.000 -0.131 0.000 0.821 110 D CB 0.193 40.966 40.800 -0.044 0.000 1.201 110 D HN 0.351 nan 8.370 nan 0.000 0.525 111 I N -1.163 119.195 120.570 -0.353 0.000 2.779 111 I HA 0.238 4.408 4.170 0.000 0.000 0.285 111 I C 0.593 176.372 176.117 -0.563 0.000 1.134 111 I CA -0.149 60.899 61.300 -0.421 0.000 1.398 111 I CB 0.786 38.477 38.000 -0.515 0.000 1.404 111 I HN -0.184 nan 8.210 nan 0.000 0.587 112 H N 1.993 121.050 119.070 -0.022 0.000 2.602 112 H HA 0.154 4.710 4.556 0.000 0.000 0.222 112 H C 0.200 175.648 175.328 0.200 0.000 0.886 112 H CA -0.176 55.970 56.048 0.163 0.000 1.008 112 H CB -0.046 29.776 29.762 0.099 0.000 1.380 112 H HN 0.708 nan 8.280 nan 0.000 0.417 113 N N 1.430 120.250 118.700 0.200 0.000 2.395 113 N HA -0.069 4.671 4.740 0.000 0.000 0.246 113 N C 1.428 177.077 175.510 0.231 0.000 1.246 113 N CA 0.271 53.421 53.050 0.167 0.000 0.879 113 N CB 1.109 39.648 38.487 0.086 0.000 1.098 113 N HN -0.171 nan 8.380 nan 0.000 0.444 114 V N 2.067 122.111 119.914 0.217 0.000 2.255 114 V HA -0.257 3.863 4.120 0.000 0.000 0.247 114 V C 2.198 178.397 176.094 0.175 0.000 1.051 114 V CA 1.617 64.053 62.300 0.226 0.000 1.018 114 V CB -0.689 31.234 31.823 0.168 0.000 0.641 114 V HN 0.717 nan 8.190 nan 0.000 0.445 115 Q N -0.330 119.537 119.800 0.111 0.000 2.181 115 Q HA -0.225 4.116 4.340 0.000 0.000 0.205 115 Q C 1.999 178.038 176.000 0.064 0.000 0.980 115 Q CA 1.681 57.530 55.803 0.075 0.000 0.862 115 Q CB -0.596 28.172 28.738 0.050 0.000 0.905 115 Q HN 0.654 nan 8.270 nan 0.000 0.429 116 D N -0.190 120.237 120.400 0.044 0.000 2.078 116 D HA -0.141 4.499 4.640 0.000 0.000 0.193 116 D C 1.913 178.198 176.300 -0.024 0.000 0.990 116 D CA 1.035 55.012 54.000 -0.038 0.000 0.827 116 D CB -0.370 40.352 40.800 -0.129 0.000 0.975 116 D HN 0.359 nan 8.370 nan 0.000 0.451 117 H N -0.061 119.065 119.070 0.093 0.000 2.352 117 H HA -0.102 4.454 4.556 0.000 0.000 0.299 117 H C 2.244 177.669 175.328 0.162 0.000 1.097 117 H CA 0.649 56.808 56.048 0.185 0.000 1.311 117 H CB -0.337 29.558 29.762 0.223 0.000 1.377 117 H HN 0.075 nan 8.280 nan 0.000 0.504 118 L N 1.362 122.721 121.223 0.226 0.000 2.013 118 L HA -0.204 4.136 4.340 0.000 0.000 0.212 118 L C 2.372 179.305 176.870 0.105 0.000 1.073 118 L CA 1.739 56.660 54.840 0.134 0.000 0.753 118 L CB -0.499 41.613 42.059 0.089 0.000 0.890 118 L HN 0.147 nan 8.230 nan 0.000 0.432 119 K N -1.136 119.312 120.400 0.081 0.000 2.057 119 K HA -0.142 4.178 4.320 0.000 0.000 0.206 119 K C 1.964 178.602 176.600 0.064 0.000 1.050 119 K CA 1.073 57.393 56.287 0.055 0.000 0.935 119 K CB -0.138 32.377 32.500 0.023 0.000 0.715 119 K HN 0.235 nan 8.250 nan 0.000 0.439 120 E N 1.117 121.352 120.200 0.059 0.000 2.077 120 E HA -0.159 4.191 4.350 0.000 0.000 0.193 120 E C 2.147 178.883 176.600 0.228 0.000 0.989 120 E CA 1.050 57.479 56.400 0.049 0.000 0.800 120 E CB -0.225 29.377 29.700 -0.164 0.000 0.746 120 E HN 0.290 nan 8.360 nan 0.000 0.452 121 L N 0.497 121.908 121.223 0.313 0.000 1.994 121 L HA -0.156 4.185 4.340 0.000 0.000 0.208 121 L C 2.595 179.608 176.870 0.240 0.000 1.071 121 L CA 1.170 56.205 54.840 0.325 0.000 0.745 121 L CB -0.611 41.565 42.059 0.194 0.000 0.892 121 L HN 0.063 nan 8.230 nan 0.000 0.431 122 A N -0.005 122.889 122.820 0.123 0.000 1.958 122 A HA -0.292 4.028 4.320 0.000 0.000 0.221 122 A C 1.891 179.551 177.584 0.127 0.000 1.178 122 A CA 2.348 54.441 52.037 0.093 0.000 0.642 122 A CB -0.627 18.412 19.000 0.065 0.000 0.816 122 A HN 0.412 nan 8.150 nan 0.000 0.453 123 D N -0.645 119.825 120.400 0.117 0.000 2.077 123 D HA -0.112 4.528 4.640 0.000 0.000 0.196 123 D C 2.239 178.599 176.300 0.100 0.000 0.986 123 D CA 1.131 55.184 54.000 0.089 0.000 0.829 123 D CB -0.358 40.480 40.800 0.062 0.000 0.983 123 D HN 0.262 nan 8.370 nan 0.000 0.453 124 R N 0.106 120.691 120.500 0.140 0.000 2.091 124 R HA -0.145 4.195 4.340 0.000 0.000 0.238 124 R C 2.392 178.714 176.300 0.036 0.000 1.136 124 R CA 0.832 56.989 56.100 0.096 0.000 0.959 124 R CB -1.223 29.164 30.300 0.146 0.000 0.856 124 R HN 0.381 nan 8.270 nan 0.000 0.437 125 Y N 1.083 121.366 120.300 -0.028 0.000 2.200 125 Y HA -0.117 4.433 4.550 0.000 0.000 0.290 125 Y C 2.595 178.444 175.900 -0.086 0.000 1.137 125 Y CA 1.296 59.347 58.100 -0.082 0.000 1.163 125 Y CB -0.616 37.800 38.460 -0.073 0.000 0.988 125 Y HN 0.123 nan 8.280 nan 0.000 0.518 126 A N 0.159 123.045 122.820 0.110 0.000 1.908 126 A HA -0.196 4.124 4.320 0.000 0.000 0.218 126 A C 2.270 179.850 177.584 -0.008 0.000 1.181 126 A CA 1.873 53.936 52.037 0.044 0.000 0.627 126 A CB -1.076 17.954 19.000 0.049 0.000 0.818 126 A HN 0.477 nan 8.150 nan 0.000 0.445 127 I N -0.422 120.138 120.570 -0.016 0.000 2.099 127 I HA -0.251 3.920 4.170 0.000 0.000 0.239 127 I C 2.391 178.460 176.117 -0.079 0.000 1.066 127 I CA 1.598 62.875 61.300 -0.038 0.000 1.324 127 I CB -0.510 37.470 38.000 -0.033 0.000 1.037 127 I HN 0.177 nan 8.210 nan 0.000 0.401 128 V N 1.097 120.923 119.914 -0.148 0.000 2.332 128 V HA -0.308 3.813 4.120 0.000 0.000 0.248 128 V C 2.688 178.660 176.094 -0.204 0.000 1.055 128 V CA 1.972 64.130 62.300 -0.236 0.000 1.038 128 V CB -1.222 30.320 31.823 -0.470 0.000 0.651 128 V HN 0.511 nan 8.190 nan 0.000 0.450 129 A N 0.664 123.379 122.820 -0.175 0.000 1.851 129 A HA -0.294 4.026 4.320 0.000 0.000 0.216 129 A C 2.080 179.617 177.584 -0.078 0.000 1.195 129 A CA 2.415 54.376 52.037 -0.127 0.000 0.622 129 A CB -0.981 17.973 19.000 -0.077 0.000 0.831 129 A HN 0.682 nan 8.150 nan 0.000 0.444 130 N N -0.503 118.164 118.700 -0.055 0.000 2.149 130 N HA -0.198 4.542 4.740 0.000 0.000 0.188 130 N C 1.587 177.077 175.510 -0.034 0.000 1.019 130 N CA 1.215 54.243 53.050 -0.038 0.000 0.857 130 N CB -0.191 38.281 38.487 -0.025 0.000 0.997 130 N HN 0.600 nan 8.380 nan 0.000 0.426 131 D N 0.983 121.360 120.400 -0.038 0.000 2.077 131 D HA -0.106 4.535 4.640 0.000 0.000 0.196 131 D C 1.942 178.236 176.300 -0.011 0.000 0.986 131 D CA 0.609 54.596 54.000 -0.023 0.000 0.829 131 D CB -0.449 40.338 40.800 -0.022 0.000 0.983 131 D HN -0.031 nan 8.370 nan 0.000 0.453 132 V N 0.637 120.549 119.914 -0.004 0.000 2.469 132 V HA -0.201 3.919 4.120 0.000 0.000 0.251 132 V C 2.640 178.729 176.094 -0.008 0.000 1.064 132 V CA 2.309 64.626 62.300 0.028 0.000 1.066 132 V CB -0.479 31.404 31.823 0.100 0.000 0.667 132 V HN 0.191 nan 8.190 nan 0.000 0.461 133 R N -0.256 120.226 120.500 -0.029 0.000 2.096 133 R HA -0.138 4.202 4.340 0.000 0.000 0.235 133 R C 2.337 178.619 176.300 -0.029 0.000 1.127 133 R CA 1.751 57.828 56.100 -0.037 0.000 0.968 133 R CB -0.179 30.094 30.300 -0.045 0.000 0.861 133 R HN 0.486 nan 8.270 nan 0.000 0.440 134 K N -0.439 119.947 120.400 -0.023 0.000 2.228 134 K HA 0.037 4.357 4.320 0.000 0.000 0.202 134 K C 1.910 178.500 176.600 -0.017 0.000 1.051 134 K CA 0.866 57.141 56.287 -0.019 0.000 0.960 134 K CB 0.102 32.592 32.500 -0.016 0.000 0.743 134 K HN 0.185 nan 8.250 nan 0.000 0.458 135 A N 1.555 124.367 122.820 -0.013 0.000 2.125 135 A HA -0.113 4.207 4.320 0.000 0.000 0.219 135 A C 1.971 179.544 177.584 -0.019 0.000 1.156 135 A CA 0.987 53.017 52.037 -0.012 0.000 0.671 135 A CB -0.593 18.405 19.000 -0.004 0.000 0.794 135 A HN 0.157 nan 8.150 nan 0.000 0.459 136 I N -0.404 120.152 120.570 -0.024 0.000 2.113 136 I HA -0.222 3.949 4.170 0.000 0.000 0.238 136 I C 2.652 178.754 176.117 -0.024 0.000 1.070 136 I CA 1.458 62.741 61.300 -0.028 0.000 1.332 136 I CB -0.723 37.257 38.000 -0.032 0.000 1.044 136 I HN 0.389 nan 8.210 nan 0.000 0.402 137 G N -0.327 108.460 108.800 -0.022 0.000 2.598 137 G HA2 -0.209 3.752 3.960 0.000 0.000 0.215 137 G HA3 -0.209 3.752 3.960 0.000 0.000 0.215 137 G C 1.470 176.359 174.900 -0.017 0.000 1.131 137 G CA 0.264 45.353 45.100 -0.019 0.000 0.785 137 G HN 0.469 nan 8.290 nan 0.000 0.539 138 E N 0.153 120.343 120.200 -0.017 0.000 2.481 138 E HA 0.332 4.682 4.350 0.000 0.000 0.195 138 E C 1.058 177.649 176.600 -0.015 0.000 1.047 138 E CA -0.169 56.222 56.400 -0.014 0.000 0.867 138 E CB 0.071 29.764 29.700 -0.013 0.000 0.858 138 E HN 0.291 nan 8.360 nan 0.000 0.513 139 A N 1.156 123.965 122.820 -0.018 0.000 2.276 139 A HA 0.225 4.546 4.320 0.000 0.000 0.300 139 A C 0.523 178.096 177.584 -0.019 0.000 1.235 139 A CA -0.538 51.487 52.037 -0.020 0.000 0.867 139 A CB 0.728 19.714 19.000 -0.025 0.000 1.137 139 A HN 0.130 nan 8.150 nan 0.000 0.527 140 K N 1.421 121.811 120.400 -0.017 0.000 2.007 140 K HA -0.076 4.245 4.320 0.000 0.000 0.206 140 K C 0.199 176.789 176.600 -0.017 0.000 1.047 140 K CA 0.965 57.242 56.287 -0.016 0.000 0.937 140 K CB -0.110 32.382 32.500 -0.014 0.000 0.718 140 K HN 0.760 nan 8.250 nan 0.000 0.438 141 D N 1.822 122.210 120.400 -0.019 0.000 2.412 141 D HA -0.064 4.576 4.640 0.000 0.000 0.257 141 D C 0.447 176.734 176.300 -0.022 0.000 1.217 141 D CA 0.239 54.226 54.000 -0.021 0.000 0.897 141 D CB 0.506 41.291 40.800 -0.024 0.000 1.132 141 D HN 0.054 nan 8.370 nan 0.000 0.493 142 D N 3.371 123.759 120.400 -0.020 0.000 2.106 142 D HA -0.193 4.448 4.640 0.000 0.000 0.191 142 D C 1.065 177.352 176.300 -0.021 0.000 0.997 142 D CA 1.148 55.136 54.000 -0.019 0.000 0.834 142 D CB 0.128 40.917 40.800 -0.017 0.000 0.956 142 D HN 0.549 nan 8.370 nan 0.000 0.448 143 D N 0.179 120.566 120.400 -0.022 0.000 2.092 143 D HA -0.113 4.528 4.640 0.000 0.000 0.193 143 D C 2.087 178.370 176.300 -0.028 0.000 0.994 143 D CA 1.305 55.291 54.000 -0.024 0.000 0.828 143 D CB -0.667 40.118 40.800 -0.025 0.000 0.963 143 D HN 0.153 nan 8.370 nan 0.000 0.450 144 T N 0.438 114.974 114.554 -0.031 0.000 2.833 144 T HA -0.096 4.254 4.350 0.000 0.000 0.269 144 T C 1.923 176.600 174.700 -0.038 0.000 1.054 144 T CA 1.330 63.408 62.100 -0.037 0.000 1.135 144 T CB -0.218 68.628 68.868 -0.036 0.000 0.869 144 T HN 0.210 nan 8.240 nan 0.000 0.466 145 A N 1.448 124.248 122.820 -0.032 0.000 1.897 145 A HA -0.090 4.230 4.320 0.000 0.000 0.215 145 A C 2.079 179.643 177.584 -0.034 0.000 1.181 145 A CA 1.845 53.862 52.037 -0.032 0.000 0.620 145 A CB -0.736 18.248 19.000 -0.027 0.000 0.821 145 A HN 0.489 nan 8.150 nan 0.000 0.443 146 D N 0.059 120.441 120.400 -0.029 0.000 2.092 146 D HA -0.153 4.487 4.640 0.000 0.000 0.193 146 D C 1.756 178.040 176.300 -0.026 0.000 0.994 146 D CA 1.631 55.617 54.000 -0.024 0.000 0.828 146 D CB -0.232 40.557 40.800 -0.018 0.000 0.963 146 D HN 0.459 nan 8.370 nan 0.000 0.450 147 I N 0.121 120.674 120.570 -0.029 0.000 2.151 147 I HA -0.298 3.873 4.170 0.000 0.000 0.243 147 I C 2.402 178.483 176.117 -0.060 0.000 1.080 147 I CA 0.912 62.195 61.300 -0.029 0.000 1.339 147 I CB -0.363 37.612 38.000 -0.042 0.000 1.039 147 I HN 0.165 nan 8.210 nan 0.000 0.409 148 L N -0.069 121.110 121.223 -0.074 0.000 2.131 148 L HA -0.189 4.152 4.340 0.000 0.000 0.210 148 L C 2.599 179.415 176.870 -0.090 0.000 1.092 148 L CA 1.425 56.210 54.840 -0.091 0.000 0.759 148 L CB -0.973 41.048 42.059 -0.063 0.000 0.903 148 L HN 0.294 nan 8.230 nan 0.000 0.435 149 T N -0.081 114.432 114.554 -0.068 0.000 2.737 149 T HA -0.134 4.216 4.350 0.000 0.000 0.265 149 T C 2.100 176.750 174.700 -0.084 0.000 1.038 149 T CA 1.230 63.290 62.100 -0.066 0.000 1.144 149 T CB -0.263 68.578 68.868 -0.045 0.000 0.866 149 T HN 0.433 nan 8.240 nan 0.000 0.434 150 A N 1.689 124.471 122.820 -0.062 0.000 1.883 150 A HA 0.061 4.382 4.320 0.000 0.000 0.217 150 A C 2.660 180.124 177.584 -0.200 0.000 1.186 150 A CA 2.036 54.057 52.037 -0.025 0.000 0.624 150 A CB -1.207 17.848 19.000 0.091 0.000 0.822 150 A HN 0.521 nan 8.150 nan 0.000 0.444 151 A N -0.948 121.608 122.820 -0.440 0.000 1.898 151 A HA -0.074 4.246 4.320 0.000 0.000 0.216 151 A C 2.487 179.834 177.584 -0.395 0.000 1.181 151 A CA 2.169 53.673 52.037 -0.888 0.000 0.620 151 A CB -1.003 17.647 19.000 -0.582 0.000 0.819 151 A HN 0.627 nan 8.150 nan 0.000 0.442 152 S N -0.505 115.068 115.700 -0.212 0.000 2.353 152 S HA -0.262 4.208 4.470 0.000 0.000 0.222 152 S C 2.198 176.683 174.600 -0.190 0.000 1.035 152 S CA 1.866 59.976 58.200 -0.151 0.000 1.025 152 S CB -0.389 62.751 63.200 -0.099 0.000 0.902 152 S HN 0.566 nan 8.310 nan 0.000 0.440 153 R N 0.687 121.086 120.500 -0.168 0.000 2.119 153 R HA -0.137 4.203 4.340 0.000 0.000 0.246 153 R C 1.899 178.068 176.300 -0.217 0.000 1.146 153 R CA 2.216 58.228 56.100 -0.147 0.000 0.962 153 R CB -0.498 29.747 30.300 -0.092 0.000 0.863 153 R HN 0.419 nan 8.270 nan 0.000 0.442 154 D N -0.367 119.843 120.400 -0.317 0.000 2.123 154 D HA -0.090 4.550 4.640 0.000 0.000 0.200 154 D C 1.878 177.580 176.300 -0.998 0.000 0.976 154 D CA 0.934 54.576 54.000 -0.597 0.000 0.831 154 D CB -0.036 40.477 40.800 -0.479 0.000 0.974 154 D HN 0.224 nan 8.370 nan 0.000 0.469 155 L N 0.659 121.495 121.223 -0.645 0.000 2.046 155 L HA -0.180 4.160 4.340 0.000 0.000 0.208 155 L C 1.898 178.619 176.870 -0.248 0.000 1.077 155 L CA 1.074 55.638 54.840 -0.461 0.000 0.747 155 L CB -0.174 41.699 42.059 -0.309 0.000 0.896 155 L HN -0.069 nan 8.230 nan 0.000 0.432 156 D N -0.273 120.009 120.400 -0.196 0.000 2.144 156 D HA -0.204 4.436 4.640 0.000 0.000 0.199 156 D C 2.085 178.365 176.300 -0.034 0.000 0.984 156 D CA 1.029 54.975 54.000 -0.090 0.000 0.834 156 D CB -0.018 40.727 40.800 -0.091 0.000 0.955 156 D HN 0.212 nan 8.370 nan 0.000 0.465 157 K N -0.115 120.220 120.400 -0.107 0.000 2.057 157 K HA -0.079 4.241 4.320 0.000 0.000 0.206 157 K C 2.136 178.694 176.600 -0.069 0.000 1.050 157 K CA 0.803 57.072 56.287 -0.030 0.000 0.935 157 K CB -0.180 32.266 32.500 -0.091 0.000 0.715 157 K HN 0.178 nan 8.250 nan 0.000 0.439 158 F N 0.579 120.326 119.950 -0.339 0.000 2.146 158 F HA -0.199 4.328 4.527 0.000 0.000 0.298 158 F C 2.320 177.862 175.800 -0.430 0.000 1.096 158 F CA -0.175 57.450 58.000 -0.625 0.000 1.275 158 F CB -0.186 38.248 39.000 -0.944 0.000 1.008 158 F HN 0.094 nan 8.300 nan 0.000 0.480 159 L N 0.569 121.792 121.223 0.000 0.000 2.013 159 L HA -0.256 4.084 4.340 0.000 0.000 0.212 159 L C 2.212 179.151 176.870 0.116 0.000 1.073 159 L CA 1.920 56.780 54.840 0.033 0.000 0.753 159 L CB -1.205 40.902 42.059 0.081 0.000 0.890 159 L HN 0.356 nan 8.230 nan 0.000 0.432 160 W N 0.012 121.301 121.300 -0.019 0.000 2.338 160 W HA -0.262 4.398 4.660 0.000 0.000 0.304 160 W C 2.277 178.922 176.519 0.211 0.000 1.212 160 W CA 1.899 59.274 57.345 0.050 0.000 1.264 160 W CB -0.942 28.515 29.460 -0.004 0.000 1.142 160 W HN 0.225 nan 8.180 nan 0.000 0.512 161 F N 0.203 119.999 119.950 -0.255 0.000 2.102 161 F HA -0.251 4.276 4.527 0.000 0.000 0.298 161 F C 2.380 178.071 175.800 -0.182 0.000 1.105 161 F CA 1.339 59.110 58.000 -0.382 0.000 1.239 161 F CB -0.560 38.404 39.000 -0.060 0.000 0.991 161 F HN -0.179 nan 8.300 nan 0.000 0.474 162 I N 0.282 120.913 120.570 0.102 0.000 2.127 162 I HA -0.306 3.864 4.170 0.000 0.000 0.241 162 I C 2.213 178.343 176.117 0.021 0.000 1.075 162 I CA 1.553 62.865 61.300 0.021 0.000 1.334 162 I CB -0.659 37.277 38.000 -0.107 0.000 1.040 162 I HN 0.166 nan 8.210 nan 0.000 0.405 163 E N 0.685 120.914 120.200 0.048 0.000 2.085 163 E HA -0.189 4.162 4.350 0.000 0.000 0.194 163 E C 2.246 178.884 176.600 0.063 0.000 0.994 163 E CA 1.596 58.040 56.400 0.074 0.000 0.801 163 E CB -0.106 29.670 29.700 0.128 0.000 0.743 163 E HN 0.366 nan 8.360 nan 0.000 0.453 164 S N 0.787 116.508 115.700 0.034 0.000 2.507 164 S HA -0.076 4.394 4.470 0.000 0.000 0.235 164 S C 1.221 175.804 174.600 -0.028 0.000 0.988 164 S CA 0.763 58.967 58.200 0.006 0.000 0.944 164 S CB -0.147 62.986 63.200 -0.112 0.000 0.762 164 S HN 0.257 nan 8.310 nan 0.000 0.526 165 N N 0.241 118.920 118.700 -0.036 0.000 2.299 165 N HA 0.271 5.011 4.740 0.000 0.000 0.187 165 N C -0.225 175.283 175.510 -0.002 0.000 1.099 165 N CA 0.070 53.097 53.050 -0.038 0.000 0.867 165 N CB 0.277 38.729 38.487 -0.059 0.000 0.974 165 N HN 0.327 nan 8.380 nan 0.000 0.477 166 I N 1.907 122.488 120.570 0.017 0.000 2.436 166 I HA 0.008 4.178 4.170 0.000 0.000 0.289 166 I C 0.679 176.812 176.117 0.028 0.000 1.083 166 I CA -0.168 61.149 61.300 0.029 0.000 1.372 166 I CB 0.518 38.540 38.000 0.038 0.000 1.408 166 I HN 0.155 nan 8.210 nan 0.000 0.516 167 E N 0.000 120.215 120.200 0.025 0.000 2.725 167 E HA 0.000 4.350 4.350 0.000 0.000 0.291 167 E CA 0.000 56.414 56.400 0.023 0.000 0.976 167 E CB 0.000 29.712 29.700 0.021 0.000 0.812 167 E HN 0.000 nan 8.360 nan 0.000 0.440