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 1l8i_1_L DATA FIRST_RESID 12 DATA SEQUENCE TNLLYTRNDV SDSEKKATVE LLNRQVIQFI DLSLITKQAH WNMRGANFIA DATA SEQUENCE VHEMLDGFRT ALICHLATMA 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 0.000 174.707 174.700 0.012 0.000 1.109 12 T CA 0.000 62.107 62.100 0.012 0.000 1.349 12 T CB 0.000 68.878 68.868 0.017 0.000 0.612 13 N N -0.958 117.751 118.700 0.014 0.000 1.952 13 N HA 0.285 5.026 4.740 0.002 0.000 0.228 13 N C 0.023 175.542 175.510 0.017 0.000 1.398 13 N CA -0.460 52.598 53.050 0.013 0.000 0.817 13 N CB -0.104 38.388 38.487 0.009 0.000 1.101 13 N HN 0.678 nan 8.380 nan 0.000 0.498 14 L N 1.060 122.294 121.223 0.020 0.000 2.492 14 L HA 0.127 4.468 4.340 0.002 0.000 0.280 14 L C 0.177 177.069 176.870 0.037 0.000 1.240 14 L CA -0.166 54.687 54.840 0.022 0.000 0.831 14 L CB 0.273 42.345 42.059 0.023 0.000 1.100 14 L HN 0.095 nan 8.230 nan 0.000 0.505 15 L N 1.537 122.780 121.223 0.032 0.000 2.322 15 L HA 0.287 4.629 4.340 0.002 0.000 0.279 15 L C -0.177 176.736 176.870 0.071 0.000 1.036 15 L CA -0.305 54.566 54.840 0.051 0.000 0.807 15 L CB 1.128 43.202 42.059 0.025 0.000 1.226 15 L HN 0.459 nan 8.230 nan 0.000 0.433 16 Y N 1.900 122.198 120.300 -0.004 0.000 2.511 16 Y HA 0.219 4.771 4.550 0.002 0.000 0.332 16 Y C 0.324 176.221 175.900 -0.005 0.000 1.177 16 Y CA 0.821 58.919 58.100 -0.004 0.000 1.422 16 Y CB 0.810 39.268 38.460 -0.003 0.000 1.271 16 Y HN 0.657 nan 8.280 nan 0.000 0.550 17 T N 6.122 120.073 114.554 -1.005 0.000 3.159 17 T HA 0.266 4.617 4.350 0.002 0.000 0.343 17 T C 0.100 174.319 174.700 -0.802 0.000 1.364 17 T CA -0.828 60.791 62.100 -0.801 0.000 1.102 17 T CB 0.998 69.670 68.868 -0.327 0.000 1.263 17 T HN 0.837 nan 8.240 nan 0.000 0.477 18 R N 2.133 122.289 120.500 -0.573 0.000 2.357 18 R HA 0.049 4.390 4.340 0.002 0.000 0.202 18 R C 0.912 177.121 176.300 -0.151 0.000 1.047 18 R CA 0.049 55.993 56.100 -0.259 0.000 1.034 18 R CB -0.082 30.150 30.300 -0.113 0.000 0.875 18 R HN 0.406 nan 8.270 nan 0.000 0.473 19 N N 2.878 121.475 118.700 -0.172 0.000 2.427 19 N HA -0.078 4.663 4.740 0.002 0.000 0.269 19 N C -0.743 174.721 175.510 -0.077 0.000 1.235 19 N CA 0.232 53.220 53.050 -0.103 0.000 0.934 19 N CB 0.674 39.100 38.487 -0.102 0.000 1.121 19 N HN 0.131 nan 8.380 nan 0.000 0.480 20 D N 3.142 123.515 120.400 -0.045 0.000 2.845 20 D HA 0.062 4.703 4.640 0.002 0.000 0.235 20 D C -0.340 175.949 176.300 -0.019 0.000 1.158 20 D CA -0.340 53.646 54.000 -0.023 0.000 0.990 20 D CB -0.166 40.629 40.800 -0.009 0.000 1.094 20 D HN -0.040 nan 8.370 nan 0.000 0.486 21 V N 1.456 121.355 119.914 -0.024 0.000 2.427 21 V HA 0.227 4.348 4.120 0.002 0.000 0.286 21 V C 0.631 176.718 176.094 -0.012 0.000 1.034 21 V CA -1.039 61.249 62.300 -0.019 0.000 0.893 21 V CB 1.410 33.218 31.823 -0.025 0.000 0.982 21 V HN 0.573 nan 8.190 nan 0.000 0.452 22 S N 2.374 118.069 115.700 -0.008 0.000 2.702 22 S HA -0.090 4.381 4.470 0.002 0.000 0.314 22 S C 0.823 175.422 174.600 -0.002 0.000 1.244 22 S CA -0.125 58.073 58.200 -0.003 0.000 1.058 22 S CB 0.018 63.216 63.200 -0.003 0.000 0.783 22 S HN 0.783 nan 8.310 nan 0.000 0.503 23 D N 2.701 123.103 120.400 0.003 0.000 2.220 23 D HA -0.169 4.473 4.640 0.002 0.000 0.198 23 D C 1.948 178.248 176.300 0.000 0.000 1.001 23 D CA 1.834 55.837 54.000 0.005 0.000 0.875 23 D CB -0.275 40.531 40.800 0.012 0.000 0.921 23 D HN 0.656 nan 8.370 nan 0.000 0.454 24 S N -0.219 115.480 115.700 -0.001 0.000 2.349 24 S HA -0.236 4.235 4.470 0.002 0.000 0.216 24 S C 1.947 176.543 174.600 -0.007 0.000 1.033 24 S CA 1.677 59.875 58.200 -0.003 0.000 1.021 24 S CB -0.322 62.876 63.200 -0.003 0.000 0.968 24 S HN 0.264 nan 8.310 nan 0.000 0.426 25 E N 0.589 120.784 120.200 -0.008 0.000 2.130 25 E HA -0.179 4.172 4.350 0.002 0.000 0.196 25 E C 2.118 178.709 176.600 -0.015 0.000 0.998 25 E CA 1.369 57.762 56.400 -0.012 0.000 0.806 25 E CB -0.061 29.631 29.700 -0.013 0.000 0.738 25 E HN 0.513 nan 8.360 nan 0.000 0.459 26 K N 0.368 120.760 120.400 -0.014 0.000 1.965 26 K HA -0.193 4.128 4.320 0.002 0.000 0.218 26 K C 2.192 178.783 176.600 -0.015 0.000 1.048 26 K CA 1.818 58.095 56.287 -0.017 0.000 0.960 26 K CB -0.203 32.288 32.500 -0.015 0.000 0.732 26 K HN 0.003 nan 8.250 nan 0.000 0.444 27 K N 0.421 120.815 120.400 -0.010 0.000 2.127 27 K HA -0.219 4.103 4.320 0.002 0.000 0.208 27 K C 2.184 178.778 176.600 -0.011 0.000 1.047 27 K CA 1.482 57.764 56.287 -0.008 0.000 0.927 27 K CB -0.227 32.270 32.500 -0.004 0.000 0.716 27 K HN 0.238 nan 8.250 nan 0.000 0.450 28 A N 0.736 123.549 122.820 -0.011 0.000 1.855 28 A HA -0.145 4.176 4.320 0.002 0.000 0.215 28 A C 2.278 179.852 177.584 -0.017 0.000 1.191 28 A CA 2.010 54.040 52.037 -0.013 0.000 0.613 28 A CB -0.915 18.078 19.000 -0.012 0.000 0.829 28 A HN 0.245 nan 8.150 nan 0.000 0.442 29 T N -0.221 114.321 114.554 -0.020 0.000 2.737 29 T HA -0.105 4.246 4.350 0.002 0.000 0.265 29 T C 1.851 176.534 174.700 -0.029 0.000 1.038 29 T CA 1.519 63.603 62.100 -0.027 0.000 1.144 29 T CB -0.441 68.409 68.868 -0.029 0.000 0.866 29 T HN 0.122 nan 8.240 nan 0.000 0.434 30 V N 1.667 121.565 119.914 -0.025 0.000 2.568 30 V HA -0.140 3.981 4.120 0.002 0.000 0.253 30 V C 2.630 178.710 176.094 -0.023 0.000 1.072 30 V CA 1.543 63.828 62.300 -0.025 0.000 1.084 30 V CB -0.478 31.333 31.823 -0.020 0.000 0.676 30 V HN 0.449 nan 8.190 nan 0.000 0.469 31 E N -0.099 120.089 120.200 -0.019 0.000 2.122 31 E HA -0.122 4.229 4.350 0.002 0.000 0.190 31 E C 2.107 178.695 176.600 -0.019 0.000 0.977 31 E CA 0.747 57.138 56.400 -0.016 0.000 0.820 31 E CB -0.060 29.633 29.700 -0.011 0.000 0.770 31 E HN 0.469 nan 8.360 nan 0.000 0.462 32 L N 1.117 122.326 121.223 -0.024 0.000 2.046 32 L HA -0.129 4.213 4.340 0.002 0.000 0.208 32 L C 2.260 179.105 176.870 -0.041 0.000 1.077 32 L CA 1.456 56.279 54.840 -0.028 0.000 0.747 32 L CB -0.720 41.320 42.059 -0.030 0.000 0.896 32 L HN 0.110 nan 8.230 nan 0.000 0.432 33 L N -0.617 120.576 121.223 -0.051 0.000 1.988 33 L HA -0.201 4.141 4.340 0.002 0.000 0.207 33 L C 2.403 179.233 176.870 -0.066 0.000 1.071 33 L CA 1.396 56.192 54.840 -0.073 0.000 0.744 33 L CB -0.881 41.136 42.059 -0.070 0.000 0.893 33 L HN 0.329 nan 8.230 nan 0.000 0.433 34 N N 0.142 118.816 118.700 -0.043 0.000 2.184 34 N HA -0.251 4.490 4.740 0.002 0.000 0.190 34 N C 1.896 177.396 175.510 -0.018 0.000 1.011 34 N CA 1.341 54.374 53.050 -0.029 0.000 0.867 34 N CB -0.268 38.209 38.487 -0.017 0.000 0.993 34 N HN 0.275 nan 8.380 nan 0.000 0.433 35 R N 0.769 121.259 120.500 -0.016 0.000 2.073 35 R HA -0.088 4.254 4.340 0.002 0.000 0.234 35 R C 2.035 178.344 176.300 0.015 0.000 1.134 35 R CA 1.257 57.357 56.100 0.001 0.000 0.952 35 R CB 0.082 30.381 30.300 -0.001 0.000 0.850 35 R HN 0.212 nan 8.270 nan 0.000 0.433 36 Q N -0.092 119.699 119.800 -0.015 0.000 2.046 36 Q HA -0.114 4.228 4.340 0.002 0.000 0.200 36 Q C 2.269 178.267 176.000 -0.003 0.000 0.975 36 Q CA 1.386 57.181 55.803 -0.013 0.000 0.836 36 Q CB -0.391 28.238 28.738 -0.183 0.000 0.896 36 Q HN 0.244 nan 8.270 nan 0.000 0.428 37 V N 1.612 121.483 119.914 -0.073 0.000 2.324 37 V HA -0.284 3.838 4.120 0.002 0.000 0.250 37 V C 2.362 178.494 176.094 0.063 0.000 1.060 37 V CA 1.698 63.978 62.300 -0.033 0.000 1.042 37 V CB -0.630 31.169 31.823 -0.039 0.000 0.650 37 V HN 0.275 nan 8.190 nan 0.000 0.450 38 I N -0.643 119.959 120.570 0.053 0.000 2.179 38 I HA -0.319 3.852 4.170 0.002 0.000 0.242 38 I C 2.648 178.818 176.117 0.087 0.000 1.088 38 I CA 1.963 63.298 61.300 0.059 0.000 1.357 38 I CB -0.490 37.534 38.000 0.039 0.000 1.051 38 I HN 0.359 nan 8.210 nan 0.000 0.409 39 Q N 0.604 120.475 119.800 0.120 0.000 2.077 39 Q HA -0.238 4.103 4.340 0.002 0.000 0.206 39 Q C 2.263 178.335 176.000 0.121 0.000 0.989 39 Q CA 2.118 57.992 55.803 0.119 0.000 0.853 39 Q CB -0.072 28.766 28.738 0.165 0.000 0.907 39 Q HN 0.337 nan 8.270 nan 0.000 0.418 40 F N 0.341 120.257 119.950 -0.055 0.000 2.113 40 F HA -0.142 4.386 4.527 0.002 0.000 0.297 40 F C 2.135 177.906 175.800 -0.048 0.000 1.103 40 F CA 0.913 58.878 58.000 -0.059 0.000 1.248 40 F CB -0.429 38.554 39.000 -0.029 0.000 0.999 40 F HN 0.093 nan 8.300 nan 0.000 0.475 41 I N -0.099 120.574 120.570 0.172 0.000 2.194 41 I HA -0.344 3.827 4.170 0.002 0.000 0.246 41 I C 2.194 178.329 176.117 0.029 0.000 1.093 41 I CA 1.922 63.272 61.300 0.083 0.000 1.355 41 I CB -0.463 37.575 38.000 0.063 0.000 1.046 41 I HN 0.109 nan 8.210 nan 0.000 0.413 42 D N 0.838 121.249 120.400 0.019 0.000 2.117 42 D HA -0.153 4.489 4.640 0.002 0.000 0.198 42 D C 2.280 178.541 176.300 -0.065 0.000 0.982 42 D CA 0.912 54.905 54.000 -0.011 0.000 0.828 42 D CB -0.050 40.751 40.800 0.002 0.000 0.967 42 D HN 0.195 nan 8.370 nan 0.000 0.464 43 L N 0.396 121.542 121.223 -0.128 0.000 2.042 43 L HA -0.217 4.124 4.340 0.002 0.000 0.210 43 L C 2.353 179.103 176.870 -0.199 0.000 1.076 43 L CA 1.883 56.573 54.840 -0.250 0.000 0.749 43 L CB -0.559 41.207 42.059 -0.487 0.000 0.893 43 L HN 0.209 nan 8.230 nan 0.000 0.432 44 S N -0.257 115.364 115.700 -0.131 0.000 2.356 44 S HA -0.212 4.260 4.470 0.002 0.000 0.223 44 S C 1.953 176.479 174.600 -0.123 0.000 1.032 44 S CA 1.055 59.199 58.200 -0.092 0.000 1.005 44 S CB -0.848 62.333 63.200 -0.033 0.000 0.867 44 S HN 0.438 nan 8.310 nan 0.000 0.449 45 L N 0.840 122.008 121.223 -0.092 0.000 2.079 45 L HA -0.069 4.272 4.340 0.002 0.000 0.210 45 L C 2.651 179.429 176.870 -0.153 0.000 1.081 45 L CA 1.418 56.204 54.840 -0.091 0.000 0.752 45 L CB -0.663 41.382 42.059 -0.023 0.000 0.896 45 L HN 0.327 nan 8.230 nan 0.000 0.433 46 I N -0.806 119.667 120.570 -0.161 0.000 2.252 46 I HA -0.249 3.923 4.170 0.002 0.000 0.245 46 I C 2.496 178.407 176.117 -0.344 0.000 1.102 46 I CA 1.376 62.513 61.300 -0.272 0.000 1.385 46 I CB -0.496 37.390 38.000 -0.191 0.000 1.064 46 I HN 0.239 nan 8.210 nan 0.000 0.414 47 T N 0.613 115.045 114.554 -0.202 0.000 2.720 47 T HA -0.176 4.175 4.350 0.002 0.000 0.268 47 T C 1.992 176.503 174.700 -0.315 0.000 1.037 47 T CA 1.158 63.170 62.100 -0.146 0.000 1.144 47 T CB -0.108 68.750 68.868 -0.018 0.000 0.864 47 T HN 0.140 nan 8.240 nan 0.000 0.444 48 K N 0.805 120.929 120.400 -0.460 0.000 2.148 48 K HA 0.035 4.357 4.320 0.002 0.000 0.204 48 K C 2.513 178.630 176.600 -0.805 0.000 1.050 48 K CA 0.734 56.514 56.287 -0.846 0.000 0.942 48 K CB -0.295 31.536 32.500 -1.115 0.000 0.724 48 K HN 0.274 nan 8.250 nan 0.000 0.446 49 Q N 0.361 119.906 119.800 -0.424 0.000 2.030 49 Q HA -0.103 4.239 4.340 0.002 0.000 0.204 49 Q C 2.017 177.959 176.000 -0.097 0.000 0.986 49 Q CA 1.842 57.583 55.803 -0.104 0.000 0.843 49 Q CB -0.271 28.358 28.738 -0.181 0.000 0.904 49 Q HN 0.272 nan 8.270 nan 0.000 0.420 50 A N -0.189 122.452 122.820 -0.299 0.000 1.877 50 A HA -0.241 4.081 4.320 0.002 0.000 0.216 50 A C 1.941 179.358 177.584 -0.279 0.000 1.186 50 A CA 2.004 53.854 52.037 -0.312 0.000 0.620 50 A CB -1.040 17.866 19.000 -0.158 0.000 0.822 50 A HN 0.610 nan 8.150 nan 0.000 0.443 51 H N -1.617 117.272 119.070 -0.302 0.000 2.289 51 H HA -0.239 4.318 4.556 0.002 0.000 0.294 51 H C 1.865 177.242 175.328 0.082 0.000 1.095 51 H CA 2.622 58.514 56.048 -0.260 0.000 1.256 51 H CB -0.290 29.147 29.762 -0.542 0.000 1.359 51 H HN 0.609 nan 8.280 nan 0.000 0.487 52 W N 0.773 122.041 121.300 -0.054 0.000 2.379 52 W HA -0.020 4.640 4.660 0.001 0.000 0.307 52 W C 1.511 178.053 176.519 0.037 0.000 1.200 52 W CA 0.827 58.162 57.345 -0.017 0.000 1.297 52 W CB -0.825 28.678 29.460 0.072 0.000 1.140 52 W HN 0.346 nan 8.180 nan 0.000 0.507 53 N N 0.552 119.425 118.700 0.288 0.000 2.362 53 N HA 0.031 4.772 4.740 0.002 0.000 0.204 53 N C 0.446 176.106 175.510 0.249 0.000 1.166 53 N CA 0.331 53.538 53.050 0.262 0.000 0.831 53 N CB -0.216 38.460 38.487 0.315 0.000 1.008 53 N HN 0.250 nan 8.380 nan 0.000 0.472 54 M N -0.532 119.143 119.600 0.124 0.000 2.444 54 M HA 0.531 5.013 4.480 0.002 0.000 0.319 54 M C -0.386 176.047 176.300 0.221 0.000 1.183 54 M CA -0.369 55.066 55.300 0.225 0.000 1.032 54 M CB 1.657 34.338 32.600 0.135 0.000 1.569 54 M HN -0.253 nan 8.290 nan 0.000 0.468 55 R N 0.268 120.889 120.500 0.202 0.000 2.710 55 R HA 0.855 5.197 4.340 0.002 0.000 0.270 55 R C -0.767 175.584 176.300 0.084 0.000 1.021 55 R CA -0.292 55.796 56.100 -0.020 0.000 0.889 55 R CB 2.371 32.631 30.300 -0.067 0.000 1.243 55 R HN 1.192 nan 8.270 nan 0.000 0.464 56 G N 0.348 109.166 108.800 0.030 0.000 2.373 56 G HA2 0.250 4.211 3.960 0.002 0.000 0.634 56 G HA3 0.250 4.211 3.960 0.002 0.000 0.634 56 G C -1.108 173.855 174.900 0.105 0.000 1.267 56 G CA -0.596 44.544 45.100 0.068 0.000 1.008 56 G HN 0.762 nan 8.290 nan 0.000 0.497 57 A N -0.373 122.492 122.820 0.077 0.000 2.520 57 A HA 0.515 4.837 4.320 0.002 0.000 0.235 57 A C 1.395 179.029 177.584 0.083 0.000 1.065 57 A CA 1.628 53.706 52.037 0.067 0.000 0.764 57 A CB -0.375 18.649 19.000 0.040 0.000 1.002 57 A HN 2.349 nan 8.150 nan 0.000 0.502 58 N N 0.011 118.748 118.700 0.061 0.000 2.714 58 N HA -0.246 4.495 4.740 0.002 0.000 0.250 58 N C 0.501 176.033 175.510 0.037 0.000 1.117 58 N CA 0.816 53.880 53.050 0.024 0.000 0.719 58 N CB -1.058 37.423 38.487 -0.009 0.000 1.081 58 N HN 0.781 nan 8.380 nan 0.000 0.557 59 F N 0.970 120.908 119.950 -0.020 0.000 1.997 59 F HA -0.237 4.291 4.527 0.001 0.000 0.296 59 F C 2.239 178.032 175.800 -0.012 0.000 1.160 59 F CA 2.017 60.007 58.000 -0.018 0.000 1.176 59 F CB -0.604 38.371 39.000 -0.041 0.000 0.964 59 F HN 0.173 nan 8.300 nan 0.000 0.484 60 I N 1.402 121.657 120.570 -0.524 0.000 2.074 60 I HA -0.374 3.798 4.170 0.002 0.000 0.238 60 I C 2.506 178.408 176.117 -0.358 0.000 1.037 60 I CA 2.051 63.008 61.300 -0.572 0.000 1.301 60 I CB -1.348 36.567 38.000 -0.141 0.000 1.016 60 I HN 0.381 nan 8.210 nan 0.000 0.400 61 A N -0.605 122.083 122.820 -0.219 0.000 1.892 61 A HA -0.216 4.106 4.320 0.002 0.000 0.218 61 A C 2.392 179.833 177.584 -0.239 0.000 1.188 61 A CA 2.629 54.549 52.037 -0.196 0.000 0.631 61 A CB -1.397 17.507 19.000 -0.161 0.000 0.822 61 A HN 0.402 nan 8.150 nan 0.000 0.447 62 V N -0.308 119.465 119.914 -0.234 0.000 2.270 62 V HA -0.274 3.848 4.120 0.002 0.000 0.245 62 V C 2.492 178.435 176.094 -0.252 0.000 1.043 62 V CA 2.092 64.257 62.300 -0.225 0.000 1.014 62 V CB -1.055 30.687 31.823 -0.135 0.000 0.645 62 V HN 0.817 nan 8.190 nan 0.000 0.447 63 H N 0.679 119.484 119.070 -0.441 0.000 2.321 63 H HA -0.240 4.316 4.556 0.002 0.000 0.295 63 H C 2.306 177.527 175.328 -0.178 0.000 1.102 63 H CA 2.526 58.324 56.048 -0.416 0.000 1.266 63 H CB 0.142 29.322 29.762 -0.971 0.000 1.363 63 H HN 0.580 nan 8.280 nan 0.000 0.492 64 E N 0.050 120.118 120.200 -0.221 0.000 2.107 64 E HA -0.136 4.216 4.350 0.002 0.000 0.191 64 E C 2.547 178.935 176.600 -0.353 0.000 0.982 64 E CA 0.657 56.918 56.400 -0.232 0.000 0.809 64 E CB -0.080 29.534 29.700 -0.143 0.000 0.756 64 E HN 0.468 nan 8.360 nan 0.000 0.459 65 M N 0.944 120.304 119.600 -0.400 0.000 2.108 65 M HA -0.205 4.276 4.480 0.002 0.000 0.261 65 M C 1.804 177.526 176.300 -0.964 0.000 1.066 65 M CA 1.295 56.234 55.300 -0.602 0.000 1.107 65 M CB 0.059 32.329 32.600 -0.551 0.000 1.356 65 M HN 0.107 nan 8.290 nan 0.000 0.406 66 L N 0.563 121.349 121.223 -0.729 0.000 2.042 66 L HA -0.267 4.074 4.340 0.002 0.000 0.210 66 L C 2.169 178.678 176.870 -0.601 0.000 1.076 66 L CA 1.892 56.342 54.840 -0.649 0.000 0.749 66 L CB -1.968 39.890 42.059 -0.334 0.000 0.893 66 L HN 0.372 nan 8.230 nan 0.000 0.432 67 D N -0.250 119.787 120.400 -0.605 0.000 2.104 67 D HA -0.159 4.482 4.640 0.002 0.000 0.194 67 D C 2.116 178.189 176.300 -0.379 0.000 0.994 67 D CA 1.493 55.171 54.000 -0.538 0.000 0.830 67 D CB -0.137 40.374 40.800 -0.481 0.000 0.959 67 D HN 0.365 nan 8.370 nan 0.000 0.452 68 G N 0.211 108.758 108.800 -0.422 0.000 2.513 68 G HA2 -0.292 3.670 3.960 0.002 0.000 0.219 68 G HA3 -0.292 3.670 3.960 0.002 0.000 0.219 68 G C 1.451 176.235 174.900 -0.193 0.000 1.160 68 G CA 0.715 45.633 45.100 -0.302 0.000 0.767 68 G HN 0.186 nan 8.290 nan 0.000 0.571 69 F N 0.741 120.434 119.950 -0.428 0.000 2.102 69 F HA 0.051 4.580 4.527 0.003 0.000 0.298 69 F C 2.638 178.342 175.800 -0.159 0.000 1.105 69 F CA 0.928 58.593 58.000 -0.557 0.000 1.239 69 F CB -1.112 37.532 39.000 -0.593 0.000 0.991 69 F HN 0.087 nan 8.300 nan 0.000 0.474 70 R N 0.107 120.617 120.500 0.016 0.000 2.103 70 R HA -0.181 4.161 4.340 0.002 0.000 0.242 70 R C 2.054 178.364 176.300 0.017 0.000 1.142 70 R CA 2.147 58.236 56.100 -0.018 0.000 0.960 70 R CB -0.553 29.652 30.300 -0.159 0.000 0.858 70 R HN 0.244 nan 8.270 nan 0.000 0.439 71 T N 0.453 115.002 114.554 -0.008 0.000 2.674 71 T HA -0.131 4.220 4.350 0.002 0.000 0.265 71 T C 1.797 176.541 174.700 0.073 0.000 1.039 71 T CA 1.541 63.649 62.100 0.013 0.000 1.150 71 T CB -0.324 68.536 68.868 -0.013 0.000 0.864 71 T HN 0.489 nan 8.240 nan 0.000 0.427 72 A N 1.011 123.927 122.820 0.160 0.000 1.933 72 A HA 0.001 4.323 4.320 0.002 0.000 0.218 72 A C 2.196 179.954 177.584 0.291 0.000 1.175 72 A CA 1.090 53.263 52.037 0.228 0.000 0.628 72 A CB -0.752 18.564 19.000 0.527 0.000 0.814 72 A HN 0.325 nan 8.150 nan 0.000 0.444 73 L N -0.029 121.410 121.223 0.360 0.000 1.989 73 L HA -0.160 4.182 4.340 0.002 0.000 0.211 73 L C 2.420 179.474 176.870 0.306 0.000 1.071 73 L CA 1.691 56.760 54.840 0.382 0.000 0.749 73 L CB -0.764 41.426 42.059 0.218 0.000 0.890 73 L HN 0.427 nan 8.230 nan 0.000 0.431 74 I N -1.750 118.918 120.570 0.163 0.000 2.286 74 I HA -0.389 3.783 4.170 0.002 0.000 0.248 74 I C 2.792 178.946 176.117 0.061 0.000 1.115 74 I CA 1.206 62.565 61.300 0.099 0.000 1.392 74 I CB -0.491 37.538 38.000 0.048 0.000 1.065 74 I HN 0.457 nan 8.210 nan 0.000 0.418 75 C N 0.862 120.172 119.300 0.017 0.000 2.436 75 C HA -0.206 4.255 4.460 0.002 0.000 0.277 75 C C 2.952 177.895 174.990 -0.079 0.000 1.241 75 C CA 1.173 60.148 59.018 -0.072 0.000 1.721 75 C CB -1.152 26.488 27.740 -0.167 0.000 2.043 75 C HN 0.469 nan 8.230 nan 0.000 0.472 76 H N 0.355 119.461 119.070 0.060 0.000 2.293 76 H HA -0.106 4.452 4.556 0.003 0.000 0.300 76 H C 2.334 177.592 175.328 -0.117 0.000 1.082 76 H CA 1.955 57.995 56.048 -0.014 0.000 1.308 76 H CB -1.109 28.692 29.762 0.064 0.000 1.375 76 H HN 0.574 nan 8.280 nan 0.000 0.495 77 L N 0.575 121.845 121.223 0.079 0.000 1.976 77 L HA -0.293 4.049 4.340 0.002 0.000 0.223 77 L C 2.646 179.489 176.870 -0.046 0.000 1.081 77 L CA 2.097 56.918 54.840 -0.032 0.000 0.784 77 L CB -0.591 41.541 42.059 0.121 0.000 0.896 77 L HN 0.255 nan 8.230 nan 0.000 0.438 78 A N -1.000 121.815 122.820 -0.007 0.000 1.908 78 A HA -0.237 4.085 4.320 0.002 0.000 0.218 78 A C 2.198 179.762 177.584 -0.033 0.000 1.181 78 A CA 2.461 54.487 52.037 -0.018 0.000 0.627 78 A CB -1.248 17.747 19.000 -0.009 0.000 0.818 78 A HN 0.617 nan 8.150 nan 0.000 0.445 79 T N 0.206 114.740 114.554 -0.034 0.000 2.720 79 T HA -0.201 4.150 4.350 0.002 0.000 0.268 79 T C 1.922 176.590 174.700 -0.053 0.000 1.037 79 T CA 1.910 63.989 62.100 -0.035 0.000 1.144 79 T CB -0.346 68.511 68.868 -0.019 0.000 0.864 79 T HN 0.489 nan 8.240 nan 0.000 0.444 80 M N 0.795 120.344 119.600 -0.085 0.000 2.099 80 M HA 0.005 4.486 4.480 0.002 0.000 0.262 80 M C 2.918 179.168 176.300 -0.084 0.000 1.067 80 M CA 1.519 56.752 55.300 -0.112 0.000 1.124 80 M CB -0.525 31.954 32.600 -0.201 0.000 1.353 80 M HN 0.298 nan 8.290 nan 0.000 0.410 81 A N 0.534 123.311 122.820 -0.072 0.000 1.908 81 A HA -0.207 4.115 4.320 0.002 0.000 0.218 81 A C 1.925 179.485 177.584 -0.040 0.000 1.181 81 A CA 1.939 53.946 52.037 -0.049 0.000 0.627 81 A CB -0.794 18.185 19.000 -0.035 0.000 0.818 81 A HN 0.552 nan 8.150 nan 0.000 0.445 82 E N -1.119 119.058 120.200 -0.038 0.000 2.110 82 E HA -0.233 4.118 4.350 0.002 0.000 0.193 82 E C 2.294 178.873 176.600 -0.036 0.000 0.988 82 E CA 1.269 57.650 56.400 -0.032 0.000 0.804 82 E CB -0.127 29.555 29.700 -0.029 0.000 0.745 82 E HN 0.473 nan 8.360 nan 0.000 0.458 83 R N 1.216 121.691 120.500 -0.041 0.000 2.081 83 R HA -0.090 4.251 4.340 0.002 0.000 0.235 83 R C 1.993 178.268 176.300 -0.041 0.000 1.131 83 R CA 1.675 57.750 56.100 -0.042 0.000 0.960 83 R CB -0.735 29.536 30.300 -0.048 0.000 0.856 83 R HN 0.145 nan 8.270 nan 0.000 0.436 84 A N -0.284 122.510 122.820 -0.043 0.000 1.908 84 A HA -0.111 4.210 4.320 0.002 0.000 0.218 84 A C 2.329 179.894 177.584 -0.032 0.000 1.181 84 A CA 1.875 53.889 52.037 -0.037 0.000 0.627 84 A CB -0.762 18.215 19.000 -0.037 0.000 0.818 84 A HN 0.189 nan 8.150 nan 0.000 0.445 85 V N -0.101 119.795 119.914 -0.031 0.000 2.515 85 V HA -0.292 3.829 4.120 0.002 0.000 0.250 85 V C 2.563 178.637 176.094 -0.034 0.000 1.058 85 V CA 2.131 64.414 62.300 -0.027 0.000 1.064 85 V CB -0.912 30.897 31.823 -0.023 0.000 0.675 85 V HN 0.645 nan 8.190 nan 0.000 0.461 86 Q N -0.277 119.500 119.800 -0.038 0.000 2.170 86 Q HA -0.083 4.258 4.340 0.002 0.000 0.203 86 Q C 1.873 177.841 176.000 -0.053 0.000 0.976 86 Q CA 1.227 57.003 55.803 -0.045 0.000 0.858 86 Q CB -0.150 28.563 28.738 -0.042 0.000 0.907 86 Q HN 0.533 nan 8.270 nan 0.000 0.433 87 L N -0.587 120.609 121.223 -0.045 0.000 2.627 87 L HA 0.160 4.501 4.340 0.002 0.000 0.232 87 L C 0.935 177.780 176.870 -0.042 0.000 1.150 87 L CA 0.331 55.144 54.840 -0.045 0.000 0.917 87 L CB -0.105 41.932 42.059 -0.037 0.000 1.104 87 L HN 0.428 nan 8.230 nan 0.000 0.445 88 G N -0.451 108.324 108.800 -0.041 0.000 2.157 88 G HA2 -0.219 3.742 3.960 0.002 0.000 0.239 88 G HA3 -0.219 3.742 3.960 0.002 0.000 0.239 88 G C 0.540 175.430 174.900 -0.015 0.000 0.982 88 G CA -0.143 44.939 45.100 -0.029 0.000 0.650 88 G HN 0.514 nan 8.290 nan 0.000 0.527 89 G N -1.343 107.446 108.800 -0.018 0.000 2.510 89 G HA2 0.619 4.581 3.960 0.002 0.000 0.280 89 G HA3 0.619 4.581 3.960 0.002 0.000 0.280 89 G C -0.423 174.471 174.900 -0.011 0.000 1.386 89 G CA 0.073 45.165 45.100 -0.013 0.000 1.047 89 G HN 0.989 nan 8.290 nan 0.000 0.527 90 V N 0.737 120.645 119.914 -0.009 0.000 2.380 90 V HA 0.553 4.674 4.120 0.002 0.000 0.286 90 V C 0.548 176.637 176.094 -0.008 0.000 1.015 90 V CA -0.816 61.480 62.300 -0.006 0.000 0.834 90 V CB 0.806 32.629 31.823 -0.001 0.000 1.009 90 V HN 1.047 nan 8.190 nan 0.000 0.428 91 A N 6.630 129.444 122.820 -0.011 0.000 2.524 91 A HA 0.565 4.886 4.320 0.002 0.000 0.250 91 A C -0.303 177.278 177.584 -0.005 0.000 1.078 91 A CA 0.233 52.262 52.037 -0.012 0.000 0.761 91 A CB -0.041 18.950 19.000 -0.015 0.000 1.012 91 A HN 0.808 nan 8.150 nan 0.000 0.500 92 L N 3.057 124.277 121.223 -0.004 0.000 2.298 92 L HA 0.604 4.945 4.340 0.002 0.000 0.284 92 L C 0.983 177.857 176.870 0.007 0.000 1.013 92 L CA -0.048 54.793 54.840 0.002 0.000 0.824 92 L CB 1.853 43.913 42.059 0.003 0.000 1.221 92 L HN 0.878 nan 8.230 nan 0.000 0.418 93 G N 0.585 109.392 108.800 0.011 0.000 4.765 93 G HA2 0.068 4.029 3.960 0.002 0.000 0.276 93 G HA3 0.068 4.029 3.960 0.002 0.000 0.276 93 G C 0.252 175.164 174.900 0.020 0.000 0.986 93 G CA -0.020 45.090 45.100 0.017 0.000 0.755 93 G HN 0.511 nan 8.290 nan 0.000 0.391 94 T N -2.702 111.863 114.554 0.018 0.000 2.899 94 T HA 0.325 4.677 4.350 0.002 0.000 0.295 94 T C 1.515 176.229 174.700 0.024 0.000 1.033 94 T CA 0.658 62.770 62.100 0.020 0.000 1.084 94 T CB 1.916 70.794 68.868 0.018 0.000 0.979 94 T HN -0.044 nan 8.240 nan 0.000 0.532 95 T N 1.175 115.745 114.554 0.026 0.000 2.737 95 T HA -0.195 4.157 4.350 0.002 0.000 0.269 95 T C 1.973 176.689 174.700 0.027 0.000 1.040 95 T CA 1.893 64.010 62.100 0.030 0.000 1.142 95 T CB -0.492 68.396 68.868 0.033 0.000 0.861 95 T HN 0.707 nan 8.240 nan 0.000 0.456 96 Q N 0.608 120.422 119.800 0.024 0.000 2.030 96 Q HA -0.058 4.284 4.340 0.002 0.000 0.204 96 Q C 2.525 178.538 176.000 0.021 0.000 0.986 96 Q CA 1.403 57.219 55.803 0.022 0.000 0.843 96 Q CB -1.304 27.446 28.738 0.019 0.000 0.904 96 Q HN 0.506 nan 8.270 nan 0.000 0.420 97 V N 1.884 121.809 119.914 0.020 0.000 2.343 97 V HA -0.233 3.888 4.120 0.002 0.000 0.247 97 V C 2.525 178.632 176.094 0.021 0.000 1.051 97 V CA 1.336 63.647 62.300 0.018 0.000 1.036 97 V CB -0.574 31.259 31.823 0.016 0.000 0.654 97 V HN 0.232 nan 8.190 nan 0.000 0.451 98 I N 1.008 121.592 120.570 0.025 0.000 2.099 98 I HA -0.274 3.898 4.170 0.002 0.000 0.239 98 I C 2.431 178.565 176.117 0.028 0.000 1.066 98 I CA 2.442 63.759 61.300 0.028 0.000 1.324 98 I CB -1.770 36.248 38.000 0.031 0.000 1.037 98 I HN 0.489 nan 8.210 nan 0.000 0.401 99 N N 0.858 119.575 118.700 0.029 0.000 2.137 99 N HA -0.180 4.562 4.740 0.002 0.000 0.190 99 N C 1.019 176.546 175.510 0.027 0.000 1.017 99 N CA 1.710 54.778 53.050 0.031 0.000 0.859 99 N CB 0.015 38.521 38.487 0.032 0.000 1.002 99 N HN 0.178 nan 8.380 nan 0.000 0.428 100 S N -1.079 114.636 115.700 0.024 0.000 2.506 100 S HA 0.302 4.773 4.470 0.002 0.000 0.245 100 S C 0.269 174.880 174.600 0.019 0.000 1.088 100 S CA -0.485 57.728 58.200 0.021 0.000 1.099 100 S CB 0.427 63.638 63.200 0.018 0.000 0.805 100 S HN 0.258 nan 8.310 nan 0.000 0.461 101 K N 0.058 120.470 120.400 0.020 0.000 2.563 101 K HA 0.085 4.407 4.320 0.002 0.000 0.189 101 K C 0.579 177.192 176.600 0.021 0.000 1.803 101 K CA 0.160 56.458 56.287 0.019 0.000 1.139 101 K CB 0.135 32.646 32.500 0.018 0.000 1.648 101 K HN 0.311 nan 8.250 nan 0.000 0.583 102 T N 3.908 118.476 114.554 0.024 0.000 2.946 102 T HA 0.100 4.451 4.350 0.002 0.000 0.311 102 T C -1.797 172.916 174.700 0.023 0.000 1.063 102 T CA -0.567 61.548 62.100 0.025 0.000 1.139 102 T CB 0.786 69.671 68.868 0.027 0.000 0.994 102 T HN -0.020 nan 8.240 nan 0.000 0.547 103 P HA 0.290 nan 4.420 nan 0.000 0.272 103 P C -0.423 176.887 177.300 0.017 0.000 1.408 103 P CA -0.039 63.072 63.100 0.017 0.000 0.996 103 P CB 0.204 31.913 31.700 0.015 0.000 1.481 104 L N 0.617 121.853 121.223 0.021 0.000 2.272 104 L HA 0.376 4.717 4.340 0.002 0.000 0.289 104 L C 0.859 177.757 176.870 0.047 0.000 1.032 104 L CA -0.949 53.909 54.840 0.030 0.000 0.810 104 L CB 1.470 43.543 42.059 0.023 0.000 1.205 104 L HN -0.162 nan 8.230 nan 0.000 0.422 105 K N 2.569 122.998 120.400 0.048 0.000 2.511 105 K HA -0.020 4.301 4.320 0.002 0.000 0.280 105 K C 0.327 176.971 176.600 0.073 0.000 1.008 105 K CA 0.156 56.471 56.287 0.047 0.000 1.050 105 K CB 0.761 33.280 32.500 0.030 0.000 0.889 105 K HN 0.637 nan 8.250 nan 0.000 0.484 106 S N 3.887 119.627 115.700 0.066 0.000 2.599 106 S HA -0.171 4.301 4.470 0.002 0.000 0.303 106 S C -0.479 174.195 174.600 0.124 0.000 1.267 106 S CA 0.011 58.267 58.200 0.094 0.000 1.055 106 S CB 0.004 63.244 63.200 0.068 0.000 0.790 106 S HN 0.423 nan 8.310 nan 0.000 0.500 107 Y N 6.453 126.779 120.300 0.044 0.000 2.335 107 Y HA 0.382 4.934 4.550 0.003 0.000 0.331 107 Y C -1.636 174.294 175.900 0.049 0.000 1.094 107 Y CA -1.986 56.147 58.100 0.054 0.000 1.253 107 Y CB 0.736 39.242 38.460 0.078 0.000 1.203 107 Y HN 0.545 nan 8.280 nan 0.000 0.508 108 P HA -0.011 nan 4.420 nan 0.000 0.267 108 P C -0.239 177.060 177.300 -0.001 0.000 1.209 108 P CA 0.456 63.457 63.100 -0.166 0.000 0.763 108 P CB 0.843 32.353 31.700 -0.316 0.000 0.816 109 L N 2.432 123.686 121.223 0.051 0.000 2.629 109 L HA 0.076 4.417 4.340 0.002 0.000 0.230 109 L C 0.686 177.574 176.870 0.030 0.000 1.151 109 L CA 0.393 55.295 54.840 0.103 0.000 0.924 109 L CB -0.443 41.682 42.059 0.109 0.000 1.137 109 L HN 0.363 nan 8.230 nan 0.000 0.457 110 D N -1.077 119.287 120.400 -0.059 0.000 2.563 110 D HA 0.164 4.805 4.640 0.002 0.000 0.237 110 D C 0.363 176.494 176.300 -0.282 0.000 1.282 110 D CA -0.216 53.719 54.000 -0.108 0.000 0.816 110 D CB -0.088 40.698 40.800 -0.025 0.000 1.066 110 D HN 0.156 nan 8.370 nan 0.000 0.501 111 I N -0.862 119.471 120.570 -0.395 0.000 2.797 111 I HA 0.380 4.552 4.170 0.002 0.000 0.310 111 I C 0.855 176.541 176.117 -0.718 0.000 0.990 111 I CA -0.836 60.173 61.300 -0.485 0.000 1.228 111 I CB 0.909 38.543 38.000 -0.610 0.000 1.406 111 I HN -0.102 nan 8.210 nan 0.000 0.534 112 H N 0.606 119.649 119.070 -0.045 0.000 3.710 112 H HA 0.113 4.670 4.556 0.002 0.000 0.245 112 H C -0.002 175.428 175.328 0.171 0.000 1.011 112 H CA -0.227 55.904 56.048 0.137 0.000 1.098 112 H CB 0.374 30.184 29.762 0.081 0.000 1.406 112 H HN 0.647 nan 8.280 nan 0.000 0.657 113 N N 2.064 120.864 118.700 0.166 0.000 2.475 113 N HA 0.009 4.751 4.740 0.002 0.000 0.267 113 N C 1.252 176.884 175.510 0.203 0.000 1.169 113 N CA -0.099 53.040 53.050 0.149 0.000 0.947 113 N CB 1.590 40.121 38.487 0.074 0.000 1.061 113 N HN -0.186 nan 8.380 nan 0.000 0.466 114 V N 3.264 123.314 119.914 0.226 0.000 2.317 114 V HA -0.289 3.832 4.120 0.002 0.000 0.251 114 V C 2.415 178.612 176.094 0.173 0.000 1.065 114 V CA 1.699 64.137 62.300 0.231 0.000 1.049 114 V CB -0.506 31.423 31.823 0.177 0.000 0.651 114 V HN 0.767 nan 8.190 nan 0.000 0.450 115 Q N -0.823 119.043 119.800 0.111 0.000 2.119 115 Q HA -0.189 4.153 4.340 0.002 0.000 0.201 115 Q C 2.035 178.075 176.000 0.066 0.000 0.972 115 Q CA 1.612 57.460 55.803 0.075 0.000 0.847 115 Q CB -0.512 28.255 28.738 0.049 0.000 0.903 115 Q HN 0.656 nan 8.270 nan 0.000 0.433 116 D N 0.004 120.428 120.400 0.040 0.000 2.078 116 D HA -0.151 4.490 4.640 0.002 0.000 0.193 116 D C 1.926 178.220 176.300 -0.009 0.000 0.990 116 D CA 1.089 55.070 54.000 -0.033 0.000 0.827 116 D CB -0.388 40.340 40.800 -0.120 0.000 0.975 116 D HN 0.328 nan 8.370 nan 0.000 0.451 117 H N -0.091 119.029 119.070 0.084 0.000 2.289 117 H HA -0.113 4.445 4.556 0.003 0.000 0.296 117 H C 2.265 177.686 175.328 0.156 0.000 1.091 117 H CA 0.763 56.912 56.048 0.169 0.000 1.274 117 H CB -0.549 29.334 29.762 0.202 0.000 1.364 117 H HN 0.071 nan 8.280 nan 0.000 0.490 118 L N 1.456 122.822 121.223 0.239 0.000 2.021 118 L HA -0.214 4.127 4.340 0.002 0.000 0.215 118 L C 2.384 179.324 176.870 0.116 0.000 1.074 118 L CA 1.731 56.656 54.840 0.141 0.000 0.760 118 L CB -0.531 41.584 42.059 0.093 0.000 0.889 118 L HN 0.146 nan 8.230 nan 0.000 0.433 119 K N -1.111 119.345 120.400 0.094 0.000 2.002 119 K HA -0.225 4.096 4.320 0.002 0.000 0.209 119 K C 2.063 178.714 176.600 0.084 0.000 1.048 119 K CA 1.510 57.837 56.287 0.068 0.000 0.930 119 K CB -0.184 32.337 32.500 0.035 0.000 0.714 119 K HN 0.152 nan 8.250 nan 0.000 0.438 120 E N 1.214 121.462 120.200 0.080 0.000 2.097 120 E HA -0.167 4.184 4.350 0.002 0.000 0.196 120 E C 1.846 178.589 176.600 0.238 0.000 1.000 120 E CA 1.177 57.626 56.400 0.082 0.000 0.804 120 E CB -0.148 29.508 29.700 -0.073 0.000 0.740 120 E HN 0.179 nan 8.360 nan 0.000 0.454 121 L N -0.389 121.025 121.223 0.319 0.000 2.017 121 L HA -0.179 4.162 4.340 0.002 0.000 0.208 121 L C 2.496 179.531 176.870 0.274 0.000 1.073 121 L CA 1.127 56.173 54.840 0.344 0.000 0.745 121 L CB -0.618 41.583 42.059 0.238 0.000 0.894 121 L HN 0.210 nan 8.230 nan 0.000 0.432 122 A N -0.049 122.863 122.820 0.152 0.000 1.917 122 A HA -0.283 4.039 4.320 0.002 0.000 0.219 122 A C 1.920 179.595 177.584 0.150 0.000 1.182 122 A CA 2.285 54.392 52.037 0.117 0.000 0.633 122 A CB -0.600 18.449 19.000 0.081 0.000 0.819 122 A HN 0.393 nan 8.150 nan 0.000 0.448 123 D N -0.618 119.863 120.400 0.136 0.000 2.084 123 D HA -0.120 4.522 4.640 0.002 0.000 0.196 123 D C 2.249 178.621 176.300 0.119 0.000 0.985 123 D CA 1.103 55.167 54.000 0.107 0.000 0.826 123 D CB -0.333 40.514 40.800 0.078 0.000 0.978 123 D HN 0.268 nan 8.370 nan 0.000 0.456 124 R N 0.106 120.700 120.500 0.157 0.000 2.091 124 R HA -0.151 4.191 4.340 0.002 0.000 0.238 124 R C 2.404 178.740 176.300 0.060 0.000 1.136 124 R CA 0.836 57.004 56.100 0.113 0.000 0.959 124 R CB -1.238 29.153 30.300 0.152 0.000 0.856 124 R HN 0.381 nan 8.270 nan 0.000 0.437 125 Y N 1.157 121.456 120.300 -0.001 0.000 2.181 125 Y HA -0.153 4.398 4.550 0.002 0.000 0.288 125 Y C 2.612 178.481 175.900 -0.051 0.000 1.146 125 Y CA 1.364 59.435 58.100 -0.048 0.000 1.164 125 Y CB -0.628 37.812 38.460 -0.034 0.000 0.982 125 Y HN 0.136 nan 8.280 nan 0.000 0.515 126 A N 0.139 123.043 122.820 0.140 0.000 1.908 126 A HA -0.203 4.119 4.320 0.002 0.000 0.218 126 A C 2.276 179.874 177.584 0.023 0.000 1.181 126 A CA 1.910 53.990 52.037 0.071 0.000 0.627 126 A CB -1.080 17.962 19.000 0.070 0.000 0.818 126 A HN 0.488 nan 8.150 nan 0.000 0.445 127 I N -0.485 120.094 120.570 0.015 0.000 2.127 127 I HA -0.243 3.928 4.170 0.002 0.000 0.241 127 I C 2.393 178.490 176.117 -0.032 0.000 1.075 127 I CA 1.528 62.825 61.300 -0.005 0.000 1.334 127 I CB -0.438 37.561 38.000 -0.002 0.000 1.040 127 I HN 0.183 nan 8.210 nan 0.000 0.405 128 V N 1.021 120.883 119.914 -0.086 0.000 2.295 128 V HA -0.281 3.840 4.120 0.002 0.000 0.246 128 V C 2.726 178.759 176.094 -0.102 0.000 1.049 128 V CA 1.911 64.130 62.300 -0.135 0.000 1.024 128 V CB -1.196 30.415 31.823 -0.353 0.000 0.648 128 V HN 0.495 nan 8.190 nan 0.000 0.447 129 A N 0.644 123.400 122.820 -0.106 0.000 1.873 129 A HA -0.332 3.989 4.320 0.002 0.000 0.218 129 A C 2.073 179.634 177.584 -0.037 0.000 1.193 129 A CA 2.662 54.657 52.037 -0.070 0.000 0.629 129 A CB -1.020 17.963 19.000 -0.028 0.000 0.826 129 A HN 0.707 nan 8.150 nan 0.000 0.447 130 N N -0.660 118.028 118.700 -0.020 0.000 2.058 130 N HA -0.186 4.556 4.740 0.002 0.000 0.191 130 N C 1.693 177.197 175.510 -0.009 0.000 1.037 130 N CA 1.142 54.184 53.050 -0.012 0.000 0.848 130 N CB -0.250 38.234 38.487 -0.003 0.000 1.021 130 N HN 0.557 nan 8.380 nan 0.000 0.422 131 D N 1.111 121.509 120.400 -0.003 0.000 2.106 131 D HA -0.145 4.497 4.640 0.002 0.000 0.191 131 D C 1.910 178.219 176.300 0.014 0.000 0.997 131 D CA 0.738 54.743 54.000 0.007 0.000 0.834 131 D CB -0.415 40.394 40.800 0.015 0.000 0.956 131 D HN 0.011 nan 8.370 nan 0.000 0.448 132 V N 0.569 120.501 119.914 0.031 0.000 2.490 132 V HA -0.169 3.952 4.120 0.002 0.000 0.250 132 V C 2.635 178.727 176.094 -0.004 0.000 1.061 132 V CA 2.167 64.491 62.300 0.039 0.000 1.064 132 V CB -0.458 31.437 31.823 0.120 0.000 0.670 132 V HN 0.182 nan 8.190 nan 0.000 0.461 133 R N -0.547 119.943 120.500 -0.016 0.000 2.148 133 R HA -0.111 4.231 4.340 0.002 0.000 0.227 133 R C 2.231 178.515 176.300 -0.025 0.000 1.103 133 R CA 1.183 57.265 56.100 -0.030 0.000 0.983 133 R CB -0.026 30.253 30.300 -0.035 0.000 0.874 133 R HN 0.388 nan 8.270 nan 0.000 0.451 134 K N 0.079 120.468 120.400 -0.017 0.000 2.044 134 K HA 0.057 4.379 4.320 0.002 0.000 0.204 134 K C 2.014 178.604 176.600 -0.017 0.000 1.049 134 K CA 1.155 57.432 56.287 -0.016 0.000 0.945 134 K CB -0.536 31.958 32.500 -0.010 0.000 0.724 134 K HN 0.182 nan 8.250 nan 0.000 0.440 135 A N 1.985 124.796 122.820 -0.015 0.000 2.093 135 A HA -0.180 4.142 4.320 0.002 0.000 0.222 135 A C 2.229 179.796 177.584 -0.028 0.000 1.162 135 A CA 1.303 53.328 52.037 -0.019 0.000 0.655 135 A CB -0.864 18.125 19.000 -0.018 0.000 0.805 135 A HN 0.240 nan 8.150 nan 0.000 0.461 136 I N -0.616 119.936 120.570 -0.031 0.000 2.142 136 I HA -0.218 3.954 4.170 0.002 0.000 0.240 136 I C 2.623 178.722 176.117 -0.030 0.000 1.078 136 I CA 1.420 62.699 61.300 -0.035 0.000 1.343 136 I CB -0.732 37.245 38.000 -0.038 0.000 1.046 136 I HN 0.395 nan 8.210 nan 0.000 0.405 137 G N -0.376 108.408 108.800 -0.026 0.000 2.598 137 G HA2 -0.183 3.779 3.960 0.002 0.000 0.215 137 G HA3 -0.183 3.779 3.960 0.002 0.000 0.215 137 G C 1.489 176.377 174.900 -0.020 0.000 1.131 137 G CA 0.215 45.302 45.100 -0.022 0.000 0.785 137 G HN 0.453 nan 8.290 nan 0.000 0.539 138 E N 0.085 120.273 120.200 -0.020 0.000 2.318 138 E HA 0.300 4.652 4.350 0.002 0.000 0.193 138 E C 1.273 177.861 176.600 -0.020 0.000 0.998 138 E CA -0.089 56.301 56.400 -0.018 0.000 0.859 138 E CB 0.081 29.771 29.700 -0.016 0.000 0.812 138 E HN 0.283 nan 8.360 nan 0.000 0.492 139 A N 1.244 124.049 122.820 -0.024 0.000 2.354 139 A HA 0.160 4.481 4.320 0.002 0.000 0.281 139 A C 0.463 178.033 177.584 -0.024 0.000 1.174 139 A CA -0.287 51.734 52.037 -0.026 0.000 0.828 139 A CB 0.537 19.517 19.000 -0.033 0.000 1.099 139 A HN 0.140 nan 8.150 nan 0.000 0.516 140 K N 1.182 121.569 120.400 -0.021 0.000 2.243 140 K HA -0.028 4.293 4.320 0.002 0.000 0.201 140 K C -0.030 176.558 176.600 -0.020 0.000 1.051 140 K CA 0.499 56.774 56.287 -0.019 0.000 0.970 140 K CB 0.153 32.643 32.500 -0.016 0.000 0.755 140 K HN 0.779 nan 8.250 nan 0.000 0.465 141 D N 1.682 122.068 120.400 -0.023 0.000 2.339 141 D HA -0.025 4.617 4.640 0.002 0.000 0.256 141 D C 0.439 176.723 176.300 -0.025 0.000 1.214 141 D CA 0.024 54.010 54.000 -0.024 0.000 0.877 141 D CB 0.705 41.489 40.800 -0.027 0.000 1.111 141 D HN -0.008 nan 8.370 nan 0.000 0.478 142 D N 3.397 123.783 120.400 -0.023 0.000 2.127 142 D HA -0.218 4.424 4.640 0.002 0.000 0.190 142 D C 1.017 177.302 176.300 -0.025 0.000 1.000 142 D CA 1.271 55.258 54.000 -0.022 0.000 0.839 142 D CB 0.098 40.886 40.800 -0.019 0.000 0.955 142 D HN 0.559 nan 8.370 nan 0.000 0.446 143 D N 0.202 120.587 120.400 -0.025 0.000 2.106 143 D HA -0.129 4.513 4.640 0.002 0.000 0.191 143 D C 2.130 178.411 176.300 -0.031 0.000 0.997 143 D CA 1.581 55.566 54.000 -0.026 0.000 0.834 143 D CB -0.761 40.023 40.800 -0.027 0.000 0.956 143 D HN 0.186 nan 8.370 nan 0.000 0.448 144 T N 0.643 115.176 114.554 -0.035 0.000 2.759 144 T HA -0.140 4.211 4.350 0.002 0.000 0.269 144 T C 1.972 176.645 174.700 -0.046 0.000 1.042 144 T CA 1.526 63.600 62.100 -0.043 0.000 1.140 144 T CB -0.345 68.497 68.868 -0.044 0.000 0.864 144 T HN 0.236 nan 8.240 nan 0.000 0.455 145 A N 1.536 124.333 122.820 -0.038 0.000 1.902 145 A HA -0.165 4.157 4.320 0.002 0.000 0.217 145 A C 2.099 179.659 177.584 -0.040 0.000 1.181 145 A CA 2.093 54.107 52.037 -0.039 0.000 0.623 145 A CB -0.863 18.118 19.000 -0.032 0.000 0.818 145 A HN 0.520 nan 8.150 nan 0.000 0.443 146 D N -0.239 120.141 120.400 -0.034 0.000 2.084 146 D HA -0.132 4.510 4.640 0.002 0.000 0.194 146 D C 1.760 178.042 176.300 -0.030 0.000 0.990 146 D CA 1.511 55.493 54.000 -0.029 0.000 0.826 146 D CB -0.220 40.567 40.800 -0.021 0.000 0.971 146 D HN 0.463 nan 8.370 nan 0.000 0.453 147 I N 0.116 120.667 120.570 -0.032 0.000 2.151 147 I HA -0.299 3.873 4.170 0.002 0.000 0.243 147 I C 2.303 178.383 176.117 -0.062 0.000 1.080 147 I CA 0.909 62.191 61.300 -0.031 0.000 1.339 147 I CB -0.286 37.687 38.000 -0.046 0.000 1.039 147 I HN 0.172 nan 8.210 nan 0.000 0.409 148 L N -0.297 120.877 121.223 -0.082 0.000 2.093 148 L HA -0.162 4.179 4.340 0.002 0.000 0.208 148 L C 2.597 179.407 176.870 -0.100 0.000 1.085 148 L CA 1.320 56.096 54.840 -0.106 0.000 0.755 148 L CB -0.883 41.124 42.059 -0.085 0.000 0.904 148 L HN 0.251 nan 8.230 nan 0.000 0.435 149 T N 0.055 114.564 114.554 -0.074 0.000 2.708 149 T HA -0.175 4.176 4.350 0.002 0.000 0.266 149 T C 2.077 176.725 174.700 -0.086 0.000 1.037 149 T CA 1.374 63.431 62.100 -0.070 0.000 1.146 149 T CB -0.286 68.553 68.868 -0.049 0.000 0.865 149 T HN 0.433 nan 8.240 nan 0.000 0.435 150 A N 1.559 124.344 122.820 -0.060 0.000 1.908 150 A HA 0.082 4.403 4.320 0.002 0.000 0.218 150 A C 2.649 180.134 177.584 -0.166 0.000 1.181 150 A CA 2.006 54.031 52.037 -0.021 0.000 0.627 150 A CB -1.176 17.874 19.000 0.082 0.000 0.818 150 A HN 0.520 nan 8.150 nan 0.000 0.445 151 A N -0.900 121.704 122.820 -0.361 0.000 1.877 151 A HA -0.103 4.218 4.320 0.002 0.000 0.216 151 A C 2.508 179.837 177.584 -0.424 0.000 1.186 151 A CA 2.231 53.777 52.037 -0.818 0.000 0.620 151 A CB -1.067 17.642 19.000 -0.485 0.000 0.822 151 A HN 0.605 nan 8.150 nan 0.000 0.443 152 S N -0.740 114.828 115.700 -0.220 0.000 2.359 152 S HA -0.242 4.229 4.470 0.002 0.000 0.224 152 S C 2.193 176.671 174.600 -0.204 0.000 1.035 152 S CA 1.803 59.907 58.200 -0.161 0.000 1.018 152 S CB -0.378 62.761 63.200 -0.102 0.000 0.876 152 S HN 0.557 nan 8.310 nan 0.000 0.448 153 R N 0.759 121.150 120.500 -0.182 0.000 2.119 153 R HA -0.132 4.209 4.340 0.002 0.000 0.246 153 R C 1.856 178.008 176.300 -0.247 0.000 1.146 153 R CA 2.242 58.243 56.100 -0.165 0.000 0.962 153 R CB -0.462 29.774 30.300 -0.108 0.000 0.863 153 R HN 0.410 nan 8.270 nan 0.000 0.442 154 D N -0.390 119.804 120.400 -0.343 0.000 2.097 154 D HA -0.110 4.532 4.640 0.002 0.000 0.197 154 D C 1.863 177.524 176.300 -1.066 0.000 0.984 154 D CA 1.013 54.629 54.000 -0.640 0.000 0.826 154 D CB -0.143 40.366 40.800 -0.484 0.000 0.973 154 D HN 0.133 nan 8.370 nan 0.000 0.460 155 L N 0.923 121.715 121.223 -0.718 0.000 2.079 155 L HA -0.180 4.162 4.340 0.002 0.000 0.210 155 L C 1.750 178.453 176.870 -0.278 0.000 1.081 155 L CA 1.361 55.898 54.840 -0.504 0.000 0.752 155 L CB -0.263 41.624 42.059 -0.287 0.000 0.896 155 L HN -0.074 nan 8.230 nan 0.000 0.433 156 D N -0.837 119.430 120.400 -0.221 0.000 2.219 156 D HA -0.185 4.457 4.640 0.002 0.000 0.205 156 D C 2.130 178.403 176.300 -0.045 0.000 0.970 156 D CA 0.820 54.759 54.000 -0.102 0.000 0.851 156 D CB 0.005 40.744 40.800 -0.101 0.000 0.943 156 D HN 0.288 nan 8.370 nan 0.000 0.488 157 K N -0.074 120.242 120.400 -0.139 0.000 2.031 157 K HA -0.062 4.260 4.320 0.002 0.000 0.205 157 K C 2.092 178.703 176.600 0.019 0.000 1.049 157 K CA 0.669 56.953 56.287 -0.006 0.000 0.939 157 K CB -0.216 32.208 32.500 -0.127 0.000 0.717 157 K HN 0.135 nan 8.250 nan 0.000 0.438 158 F N 0.979 120.722 119.950 -0.345 0.000 2.095 158 F HA -0.262 4.266 4.527 0.003 0.000 0.298 158 F C 2.375 177.932 175.800 -0.406 0.000 1.104 158 F CA 0.064 57.634 58.000 -0.716 0.000 1.232 158 F CB -0.318 38.047 39.000 -1.059 0.000 0.987 158 F HN 0.130 nan 8.300 nan 0.000 0.475 159 L N 0.533 121.766 121.223 0.017 0.000 2.013 159 L HA -0.253 4.088 4.340 0.002 0.000 0.212 159 L C 2.170 179.133 176.870 0.155 0.000 1.073 159 L CA 1.881 56.754 54.840 0.055 0.000 0.753 159 L CB -1.249 40.870 42.059 0.101 0.000 0.890 159 L HN 0.368 nan 8.230 nan 0.000 0.432 160 W N -0.010 121.304 121.300 0.024 0.000 2.335 160 W HA -0.263 4.398 4.660 0.003 0.000 0.311 160 W C 2.326 178.995 176.519 0.251 0.000 1.213 160 W CA 1.961 59.365 57.345 0.097 0.000 1.274 160 W CB -1.045 28.452 29.460 0.062 0.000 1.148 160 W HN 0.218 nan 8.180 nan 0.000 0.498 161 F N 0.256 120.073 119.950 -0.222 0.000 2.102 161 F HA -0.269 4.259 4.527 0.002 0.000 0.298 161 F C 2.436 178.139 175.800 -0.161 0.000 1.105 161 F CA 1.455 59.243 58.000 -0.354 0.000 1.239 161 F CB -0.556 38.413 39.000 -0.052 0.000 0.991 161 F HN -0.185 nan 8.300 nan 0.000 0.474 162 I N 0.155 120.803 120.570 0.130 0.000 2.127 162 I HA -0.315 3.857 4.170 0.002 0.000 0.241 162 I C 2.246 178.376 176.117 0.022 0.000 1.075 162 I CA 1.524 62.844 61.300 0.033 0.000 1.334 162 I CB -0.576 37.376 38.000 -0.080 0.000 1.040 162 I HN 0.185 nan 8.210 nan 0.000 0.405 163 E N 0.526 120.759 120.200 0.054 0.000 2.085 163 E HA -0.193 4.159 4.350 0.002 0.000 0.194 163 E C 2.245 178.878 176.600 0.054 0.000 0.994 163 E CA 1.595 58.039 56.400 0.074 0.000 0.801 163 E CB -0.085 29.694 29.700 0.132 0.000 0.743 163 E HN 0.368 nan 8.360 nan 0.000 0.453 164 S N 0.749 116.462 115.700 0.021 0.000 2.507 164 S HA -0.073 4.399 4.470 0.002 0.000 0.235 164 S C 1.259 175.823 174.600 -0.060 0.000 0.988 164 S CA 0.707 58.894 58.200 -0.021 0.000 0.944 164 S CB -0.171 62.948 63.200 -0.135 0.000 0.762 164 S HN 0.263 nan 8.310 nan 0.000 0.526 165 N N 0.286 118.947 118.700 -0.066 0.000 2.353 165 N HA 0.244 4.986 4.740 0.002 0.000 0.185 165 N C -0.193 175.305 175.510 -0.020 0.000 1.098 165 N CA 0.102 53.111 53.050 -0.067 0.000 0.872 165 N CB 0.223 38.658 38.487 -0.087 0.000 0.970 165 N HN 0.336 nan 8.380 nan 0.000 0.467 166 I N 1.702 122.274 120.570 0.003 0.000 2.416 166 I HA 0.018 4.189 4.170 0.002 0.000 0.288 166 I C 0.676 176.804 176.117 0.019 0.000 1.051 166 I CA -0.158 61.154 61.300 0.020 0.000 1.375 166 I CB 0.693 38.713 38.000 0.033 0.000 1.407 166 I HN 0.140 nan 8.210 nan 0.000 0.516 167 E N 0.000 120.211 120.200 0.018 0.000 2.725 167 E HA 0.000 4.351 4.350 0.002 0.000 0.291 167 E CA 0.000 56.410 56.400 0.017 0.000 0.976 167 E CB 0.000 29.709 29.700 0.016 0.000 0.812 167 E HN 0.000 nan 8.360 nan 0.000 0.440