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 1l8h_1_I 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 0.000 174.705 174.700 0.009 0.000 1.109 12 T CA 0.000 62.105 62.100 0.008 0.000 1.349 12 T CB 0.000 68.873 68.868 0.009 0.000 0.612 13 N N 0.741 119.448 118.700 0.011 0.000 2.434 13 N HA 0.433 5.181 4.740 0.014 0.000 0.266 13 N C 0.255 175.776 175.510 0.018 0.000 1.223 13 N CA -0.620 52.438 53.050 0.014 0.000 0.972 13 N CB 0.305 38.801 38.487 0.016 0.000 1.207 13 N HN 0.690 nan 8.380 nan 0.000 0.525 14 L N -1.112 120.124 121.223 0.022 0.000 2.332 14 L HA 0.071 4.419 4.340 0.014 0.000 0.219 14 L C 0.760 177.652 176.870 0.037 0.000 1.199 14 L CA -0.351 54.504 54.840 0.024 0.000 0.830 14 L CB -0.237 41.837 42.059 0.025 0.000 1.192 14 L HN 0.361 nan 8.230 nan 0.000 0.571 15 L N -0.800 120.446 121.223 0.039 0.000 2.313 15 L HA 0.351 4.699 4.340 0.014 0.000 0.268 15 L C -0.419 176.508 176.870 0.095 0.000 1.010 15 L CA -0.423 54.452 54.840 0.059 0.000 0.814 15 L CB 1.450 43.527 42.059 0.030 0.000 1.304 15 L HN 0.410 nan 8.230 nan 0.000 0.441 16 Y N 0.543 120.841 120.300 -0.004 0.000 2.319 16 Y HA 0.363 4.921 4.550 0.014 0.000 0.328 16 Y C 0.031 175.928 175.900 -0.005 0.000 1.133 16 Y CA 0.416 58.514 58.100 -0.004 0.000 1.265 16 Y CB 1.101 39.558 38.460 -0.004 0.000 1.218 16 Y HN 0.607 nan 8.280 nan 0.000 0.508 17 T N 6.181 120.215 114.554 -0.867 0.000 3.193 17 T HA 0.258 4.616 4.350 0.014 0.000 0.332 17 T C 0.050 174.328 174.700 -0.703 0.000 1.208 17 T CA -0.820 60.841 62.100 -0.732 0.000 1.080 17 T CB 0.974 69.663 68.868 -0.298 0.000 1.180 17 T HN 0.859 nan 8.240 nan 0.000 0.469 18 R N 2.338 122.503 120.500 -0.560 0.000 2.377 18 R HA 0.036 4.384 4.340 0.014 0.000 0.207 18 R C 0.794 177.015 176.300 -0.132 0.000 1.075 18 R CA -0.004 55.948 56.100 -0.246 0.000 1.035 18 R CB -0.147 30.076 30.300 -0.128 0.000 0.857 18 R HN 0.370 nan 8.270 nan 0.000 0.475 19 N N 2.924 121.533 118.700 -0.152 0.000 2.416 19 N HA -0.088 4.661 4.740 0.014 0.000 0.271 19 N C -0.175 175.304 175.510 -0.051 0.000 1.245 19 N CA 0.273 53.272 53.050 -0.087 0.000 0.940 19 N CB 0.521 38.956 38.487 -0.086 0.000 1.175 19 N HN 0.205 nan 8.380 nan 0.000 0.483 20 D N 2.660 123.043 120.400 -0.029 0.000 2.826 20 D HA -0.048 4.600 4.640 0.014 0.000 0.247 20 D C 0.100 176.395 176.300 -0.008 0.000 1.238 20 D CA -0.245 53.749 54.000 -0.009 0.000 0.894 20 D CB -0.564 40.234 40.800 -0.002 0.000 1.100 20 D HN 0.116 nan 8.370 nan 0.000 0.453 21 V N -1.592 118.314 119.914 -0.013 0.000 2.483 21 V HA 0.447 4.575 4.120 0.014 0.000 0.295 21 V C 0.580 176.672 176.094 -0.003 0.000 1.035 21 V CA -1.204 61.090 62.300 -0.010 0.000 0.896 21 V CB 0.986 32.799 31.823 -0.016 0.000 0.986 21 V HN 0.261 nan 8.190 nan 0.000 0.447 22 S N 1.549 117.249 115.700 -0.001 0.000 2.642 22 S HA -0.081 4.397 4.470 0.014 0.000 0.308 22 S C 0.551 175.153 174.600 0.004 0.000 1.255 22 S CA 0.515 58.717 58.200 0.003 0.000 1.057 22 S CB -0.064 63.137 63.200 0.001 0.000 0.785 22 S HN 0.866 nan 8.310 nan 0.000 0.500 23 D N 2.392 122.798 120.400 0.010 0.000 2.265 23 D HA -0.086 4.562 4.640 0.014 0.000 0.208 23 D C 1.950 178.253 176.300 0.005 0.000 0.977 23 D CA 1.446 55.453 54.000 0.011 0.000 0.871 23 D CB -0.291 40.519 40.800 0.017 0.000 0.925 23 D HN 0.618 nan 8.370 nan 0.000 0.485 24 S N 0.223 115.925 115.700 0.003 0.000 2.344 24 S HA -0.215 4.263 4.470 0.014 0.000 0.217 24 S C 1.827 176.426 174.600 -0.002 0.000 1.033 24 S CA 1.280 59.480 58.200 0.001 0.000 1.017 24 S CB -0.148 63.052 63.200 0.000 0.000 0.941 24 S HN 0.216 nan 8.310 nan 0.000 0.430 25 E N 0.616 120.814 120.200 -0.004 0.000 2.106 25 E HA -0.100 4.258 4.350 0.014 0.000 0.192 25 E C 2.337 178.932 176.600 -0.010 0.000 0.984 25 E CA 0.890 57.286 56.400 -0.008 0.000 0.806 25 E CB -0.061 29.634 29.700 -0.009 0.000 0.750 25 E HN 0.483 nan 8.360 nan 0.000 0.458 26 K N 0.945 121.340 120.400 -0.008 0.000 1.977 26 K HA -0.256 4.073 4.320 0.014 0.000 0.218 26 K C 2.218 178.813 176.600 -0.009 0.000 1.051 26 K CA 1.722 58.003 56.287 -0.011 0.000 0.953 26 K CB -0.218 32.277 32.500 -0.007 0.000 0.727 26 K HN -0.135 nan 8.250 nan 0.000 0.445 27 K N 0.820 121.218 120.400 -0.004 0.000 2.103 27 K HA -0.165 4.163 4.320 0.014 0.000 0.207 27 K C 1.877 178.473 176.600 -0.006 0.000 1.048 27 K CA 1.583 57.868 56.287 -0.003 0.000 0.930 27 K CB -0.344 32.157 32.500 0.000 0.000 0.716 27 K HN 0.253 nan 8.250 nan 0.000 0.444 28 A N -0.265 122.551 122.820 -0.006 0.000 1.877 28 A HA -0.165 4.163 4.320 0.014 0.000 0.216 28 A C 2.302 179.880 177.584 -0.011 0.000 1.186 28 A CA 2.310 54.343 52.037 -0.008 0.000 0.620 28 A CB -1.221 17.774 19.000 -0.007 0.000 0.822 28 A HN 0.452 nan 8.150 nan 0.000 0.443 29 T N -0.134 114.412 114.554 -0.014 0.000 2.674 29 T HA -0.127 4.232 4.350 0.014 0.000 0.265 29 T C 1.869 176.556 174.700 -0.022 0.000 1.039 29 T CA 1.647 63.735 62.100 -0.020 0.000 1.150 29 T CB -0.590 68.265 68.868 -0.023 0.000 0.864 29 T HN 0.147 nan 8.240 nan 0.000 0.427 30 V N 2.089 121.991 119.914 -0.020 0.000 2.527 30 V HA -0.208 3.920 4.120 0.014 0.000 0.255 30 V C 2.585 178.669 176.094 -0.017 0.000 1.081 30 V CA 1.629 63.918 62.300 -0.020 0.000 1.092 30 V CB -0.641 31.173 31.823 -0.015 0.000 0.673 30 V HN 0.483 nan 8.190 nan 0.000 0.470 31 E N -0.287 119.906 120.200 -0.013 0.000 2.028 31 E HA -0.151 4.208 4.350 0.014 0.000 0.190 31 E C 2.161 178.754 176.600 -0.011 0.000 0.984 31 E CA 0.981 57.376 56.400 -0.009 0.000 0.800 31 E CB -0.554 29.142 29.700 -0.006 0.000 0.758 31 E HN 0.489 nan 8.360 nan 0.000 0.448 32 L N 1.096 122.310 121.223 -0.014 0.000 2.012 32 L HA -0.168 4.180 4.340 0.014 0.000 0.210 32 L C 2.198 179.053 176.870 -0.025 0.000 1.073 32 L CA 1.417 56.247 54.840 -0.016 0.000 0.748 32 L CB -0.765 41.283 42.059 -0.019 0.000 0.891 32 L HN 0.039 nan 8.230 nan 0.000 0.431 33 L N 0.103 121.304 121.223 -0.036 0.000 1.976 33 L HA -0.206 4.142 4.340 0.014 0.000 0.209 33 L C 2.468 179.308 176.870 -0.050 0.000 1.071 33 L CA 1.733 56.540 54.840 -0.056 0.000 0.746 33 L CB -1.464 40.562 42.059 -0.057 0.000 0.890 33 L HN 0.404 nan 8.230 nan 0.000 0.432 34 N N -0.521 118.160 118.700 -0.032 0.000 2.258 34 N HA -0.235 4.513 4.740 0.014 0.000 0.187 34 N C 2.037 177.543 175.510 -0.006 0.000 1.012 34 N CA 0.971 54.009 53.050 -0.020 0.000 0.870 34 N CB -0.062 38.419 38.487 -0.011 0.000 0.977 34 N HN 0.305 nan 8.380 nan 0.000 0.434 35 R N 0.737 121.236 120.500 -0.003 0.000 2.070 35 R HA -0.097 4.251 4.340 0.014 0.000 0.233 35 R C 1.960 178.281 176.300 0.036 0.000 1.137 35 R CA 1.227 57.335 56.100 0.014 0.000 0.945 35 R CB 0.054 30.360 30.300 0.012 0.000 0.845 35 R HN 0.198 nan 8.270 nan 0.000 0.430 36 Q N 0.112 119.925 119.800 0.023 0.000 2.050 36 Q HA -0.132 4.216 4.340 0.014 0.000 0.202 36 Q C 2.295 178.345 176.000 0.083 0.000 0.980 36 Q CA 1.520 57.362 55.803 0.066 0.000 0.840 36 Q CB -0.508 28.183 28.738 -0.078 0.000 0.898 36 Q HN 0.250 nan 8.270 nan 0.000 0.424 37 V N 1.865 121.761 119.914 -0.031 0.000 2.250 37 V HA -0.295 3.834 4.120 0.014 0.000 0.250 37 V C 2.414 178.558 176.094 0.082 0.000 1.060 37 V CA 1.655 63.949 62.300 -0.011 0.000 1.030 37 V CB -0.716 31.089 31.823 -0.029 0.000 0.643 37 V HN 0.258 nan 8.190 nan 0.000 0.445 38 I N -0.150 120.459 120.570 0.065 0.000 2.091 38 I HA -0.343 3.835 4.170 0.014 0.000 0.239 38 I C 2.566 178.735 176.117 0.087 0.000 1.061 38 I CA 2.236 63.574 61.300 0.064 0.000 1.317 38 I CB -1.513 36.514 38.000 0.044 0.000 1.031 38 I HN 0.478 nan 8.210 nan 0.000 0.401 39 Q N 0.276 120.143 119.800 0.112 0.000 2.061 39 Q HA -0.238 4.110 4.340 0.014 0.000 0.204 39 Q C 2.402 178.451 176.000 0.081 0.000 0.984 39 Q CA 1.980 57.837 55.803 0.090 0.000 0.846 39 Q CB -0.159 28.645 28.738 0.110 0.000 0.902 39 Q HN 0.328 nan 8.270 nan 0.000 0.421 40 F N 0.540 120.458 119.950 -0.053 0.000 2.075 40 F HA -0.182 4.353 4.527 0.013 0.000 0.297 40 F C 2.177 177.950 175.800 -0.044 0.000 1.113 40 F CA 1.177 59.143 58.000 -0.057 0.000 1.218 40 F CB -0.458 38.525 39.000 -0.028 0.000 0.984 40 F HN 0.095 nan 8.300 nan 0.000 0.472 41 I N -0.093 120.587 120.570 0.183 0.000 2.145 41 I HA -0.371 3.807 4.170 0.014 0.000 0.244 41 I C 2.268 178.408 176.117 0.039 0.000 1.075 41 I CA 1.965 63.321 61.300 0.093 0.000 1.332 41 I CB -0.539 37.504 38.000 0.071 0.000 1.033 41 I HN 0.134 nan 8.210 nan 0.000 0.410 42 D N 0.942 121.357 120.400 0.026 0.000 2.078 42 D HA -0.211 4.437 4.640 0.014 0.000 0.193 42 D C 2.041 178.311 176.300 -0.050 0.000 0.990 42 D CA 1.183 55.183 54.000 -0.001 0.000 0.827 42 D CB -0.179 40.625 40.800 0.007 0.000 0.975 42 D HN 0.135 nan 8.370 nan 0.000 0.451 43 L N 0.560 121.714 121.223 -0.115 0.000 2.137 43 L HA -0.219 4.129 4.340 0.014 0.000 0.213 43 L C 2.322 179.090 176.870 -0.170 0.000 1.085 43 L CA 2.474 57.180 54.840 -0.224 0.000 0.760 43 L CB -1.029 40.747 42.059 -0.471 0.000 0.893 43 L HN 0.234 nan 8.230 nan 0.000 0.434 44 S N -1.164 114.474 115.700 -0.103 0.000 2.355 44 S HA -0.172 4.306 4.470 0.014 0.000 0.222 44 S C 1.970 176.512 174.600 -0.097 0.000 1.031 44 S CA 1.365 59.527 58.200 -0.063 0.000 0.993 44 S CB -0.934 62.263 63.200 -0.006 0.000 0.859 44 S HN 0.396 nan 8.310 nan 0.000 0.453 45 L N 1.441 122.623 121.223 -0.069 0.000 2.131 45 L HA -0.014 4.334 4.340 0.014 0.000 0.210 45 L C 2.530 179.321 176.870 -0.131 0.000 1.092 45 L CA 0.950 55.746 54.840 -0.073 0.000 0.759 45 L CB -0.748 41.312 42.059 0.002 0.000 0.903 45 L HN 0.297 nan 8.230 nan 0.000 0.435 46 I N -0.449 120.043 120.570 -0.130 0.000 2.226 46 I HA -0.254 3.924 4.170 0.014 0.000 0.245 46 I C 2.424 178.339 176.117 -0.337 0.000 1.100 46 I CA 1.705 62.867 61.300 -0.231 0.000 1.374 46 I CB -1.800 36.113 38.000 -0.145 0.000 1.057 46 I HN 0.306 nan 8.210 nan 0.000 0.413 47 T N 0.897 115.334 114.554 -0.195 0.000 2.746 47 T HA -0.138 4.220 4.350 0.014 0.000 0.267 47 T C 1.993 176.487 174.700 -0.344 0.000 1.039 47 T CA 0.996 62.995 62.100 -0.168 0.000 1.142 47 T CB -0.071 68.783 68.868 -0.024 0.000 0.866 47 T HN 0.149 nan 8.240 nan 0.000 0.444 48 K N 0.921 121.035 120.400 -0.475 0.000 2.097 48 K HA -0.062 4.266 4.320 0.014 0.000 0.206 48 K C 2.493 178.567 176.600 -0.877 0.000 1.049 48 K CA 1.208 56.948 56.287 -0.912 0.000 0.933 48 K CB -0.438 31.387 32.500 -1.124 0.000 0.717 48 K HN 0.291 nan 8.250 nan 0.000 0.442 49 Q N 0.779 120.323 119.800 -0.425 0.000 2.030 49 Q HA -0.114 4.234 4.340 0.014 0.000 0.204 49 Q C 1.860 177.800 176.000 -0.099 0.000 0.986 49 Q CA 2.353 58.112 55.803 -0.074 0.000 0.843 49 Q CB -0.497 28.183 28.738 -0.096 0.000 0.904 49 Q HN 0.249 nan 8.270 nan 0.000 0.420 50 A N -0.470 122.152 122.820 -0.330 0.000 1.858 50 A HA -0.253 4.075 4.320 0.014 0.000 0.216 50 A C 2.048 179.463 177.584 -0.281 0.000 1.190 50 A CA 1.999 53.826 52.037 -0.351 0.000 0.617 50 A CB -1.360 17.484 19.000 -0.259 0.000 0.827 50 A HN 0.745 nan 8.150 nan 0.000 0.443 51 H N -1.403 117.465 119.070 -0.335 0.000 2.267 51 H HA -0.261 4.303 4.556 0.013 0.000 0.291 51 H C 1.901 177.266 175.328 0.061 0.000 1.094 51 H CA 2.825 58.701 56.048 -0.287 0.000 1.227 51 H CB -0.350 29.066 29.762 -0.577 0.000 1.351 51 H HN 0.622 nan 8.280 nan 0.000 0.483 52 W N 0.770 122.079 121.300 0.015 0.000 2.354 52 W HA -0.052 4.612 4.660 0.006 0.000 0.315 52 W C 0.941 177.488 176.519 0.046 0.000 1.206 52 W CA 0.949 58.311 57.345 0.028 0.000 1.290 52 W CB -0.875 28.637 29.460 0.086 0.000 1.152 52 W HN 0.324 nan 8.180 nan 0.000 0.489 53 N N 0.742 119.612 118.700 0.283 0.000 2.994 53 N HA 0.114 4.862 4.740 0.014 0.000 0.306 53 N C -0.238 175.385 175.510 0.189 0.000 1.348 53 N CA 0.223 53.421 53.050 0.246 0.000 1.109 53 N CB -0.316 38.337 38.487 0.277 0.000 1.415 53 N HN 0.204 nan 8.380 nan 0.000 0.529 54 M N -1.305 118.386 119.600 0.151 0.000 2.326 54 M HA 0.566 5.054 4.480 0.014 0.000 0.306 54 M C -0.824 175.608 176.300 0.220 0.000 1.054 54 M CA -0.724 54.692 55.300 0.195 0.000 0.922 54 M CB 2.578 35.218 32.600 0.066 0.000 1.632 54 M HN -0.206 nan 8.290 nan 0.000 0.436 55 R N 1.337 121.940 120.500 0.172 0.000 2.888 55 R HA 1.005 5.353 4.340 0.014 0.000 0.264 55 R C -0.228 176.118 176.300 0.077 0.000 1.045 55 R CA -0.412 55.675 56.100 -0.022 0.000 0.962 55 R CB 2.360 32.609 30.300 -0.085 0.000 1.210 55 R HN 1.127 nan 8.270 nan 0.000 0.479 56 G N -0.051 108.761 108.800 0.019 0.000 2.306 56 G HA2 0.210 4.178 3.960 0.014 0.000 0.262 56 G HA3 0.210 4.178 3.960 0.014 0.000 0.262 56 G C -1.507 173.444 174.900 0.086 0.000 1.263 56 G CA -0.498 44.638 45.100 0.060 0.000 1.088 56 G HN 0.723 nan 8.290 nan 0.000 0.489 57 A N -0.518 122.348 122.820 0.077 0.000 2.354 57 A HA 0.659 4.987 4.320 0.014 0.000 0.269 57 A C 1.086 178.720 177.584 0.083 0.000 1.109 57 A CA 1.306 53.384 52.037 0.068 0.000 0.800 57 A CB 0.296 19.320 19.000 0.039 0.000 1.045 57 A HN 2.502 nan 8.150 nan 0.000 0.489 58 N N -0.469 118.272 118.700 0.068 0.000 2.741 58 N HA -0.262 4.486 4.740 0.014 0.000 0.251 58 N C 0.126 175.662 175.510 0.043 0.000 1.112 58 N CA 1.523 54.592 53.050 0.030 0.000 0.750 58 N CB -1.892 36.590 38.487 -0.008 0.000 1.119 58 N HN 0.840 nan 8.380 nan 0.000 0.561 59 F N 0.481 120.419 119.950 -0.021 0.000 2.026 59 F HA -0.140 4.385 4.527 -0.004 0.000 0.296 59 F C 2.077 177.875 175.800 -0.002 0.000 1.133 59 F CA 1.913 59.904 58.000 -0.016 0.000 1.188 59 F CB -0.739 38.238 39.000 -0.039 0.000 0.968 59 F HN 0.178 nan 8.300 nan 0.000 0.476 60 I N 1.385 121.654 120.570 -0.502 0.000 2.113 60 I HA -0.292 3.886 4.170 0.014 0.000 0.242 60 I C 2.507 178.408 176.117 -0.360 0.000 1.064 60 I CA 1.800 62.747 61.300 -0.589 0.000 1.320 60 I CB -1.321 36.620 38.000 -0.099 0.000 1.028 60 I HN 0.350 nan 8.210 nan 0.000 0.406 61 A N -0.582 122.105 122.820 -0.222 0.000 1.865 61 A HA -0.192 4.136 4.320 0.014 0.000 0.217 61 A C 2.406 179.839 177.584 -0.252 0.000 1.191 61 A CA 2.475 54.391 52.037 -0.202 0.000 0.623 61 A CB -1.351 17.552 19.000 -0.162 0.000 0.826 61 A HN 0.336 nan 8.150 nan 0.000 0.444 62 V N -0.144 119.624 119.914 -0.243 0.000 2.358 62 V HA -0.270 3.859 4.120 0.014 0.000 0.246 62 V C 2.496 178.425 176.094 -0.275 0.000 1.047 62 V CA 2.105 64.260 62.300 -0.242 0.000 1.035 62 V CB -1.039 30.697 31.823 -0.145 0.000 0.658 62 V HN 0.806 nan 8.190 nan 0.000 0.452 63 H N 0.729 119.523 119.070 -0.459 0.000 2.321 63 H HA -0.220 4.344 4.556 0.013 0.000 0.295 63 H C 2.290 177.510 175.328 -0.181 0.000 1.102 63 H CA 2.451 58.224 56.048 -0.458 0.000 1.266 63 H CB 0.204 29.311 29.762 -1.091 0.000 1.363 63 H HN 0.590 nan 8.280 nan 0.000 0.492 64 E N 0.177 120.205 120.200 -0.287 0.000 2.076 64 E HA -0.136 4.222 4.350 0.014 0.000 0.190 64 E C 2.552 178.919 176.600 -0.387 0.000 0.979 64 E CA 0.645 56.880 56.400 -0.274 0.000 0.807 64 E CB -0.121 29.473 29.700 -0.176 0.000 0.761 64 E HN 0.456 nan 8.360 nan 0.000 0.454 65 M N 0.955 120.299 119.600 -0.427 0.000 2.106 65 M HA -0.227 4.262 4.480 0.014 0.000 0.259 65 M C 1.872 177.551 176.300 -1.035 0.000 1.068 65 M CA 1.387 56.309 55.300 -0.630 0.000 1.100 65 M CB 0.018 32.276 32.600 -0.569 0.000 1.351 65 M HN 0.097 nan 8.290 nan 0.000 0.404 66 L N 0.916 121.661 121.223 -0.797 0.000 2.012 66 L HA -0.252 4.096 4.340 0.014 0.000 0.210 66 L C 2.290 178.771 176.870 -0.648 0.000 1.073 66 L CA 1.984 56.387 54.840 -0.729 0.000 0.748 66 L CB -1.520 40.304 42.059 -0.391 0.000 0.891 66 L HN 0.410 nan 8.230 nan 0.000 0.431 67 D N -0.627 119.377 120.400 -0.660 0.000 2.133 67 D HA -0.179 4.469 4.640 0.014 0.000 0.195 67 D C 2.075 178.135 176.300 -0.401 0.000 0.997 67 D CA 1.426 55.056 54.000 -0.616 0.000 0.840 67 D CB -0.006 40.440 40.800 -0.591 0.000 0.947 67 D HN 0.388 nan 8.370 nan 0.000 0.452 68 G N -0.105 108.437 108.800 -0.430 0.000 2.446 68 G HA2 -0.268 3.701 3.960 0.014 0.000 0.217 68 G HA3 -0.268 3.701 3.960 0.014 0.000 0.217 68 G C 1.496 176.301 174.900 -0.158 0.000 1.168 68 G CA 0.529 45.460 45.100 -0.281 0.000 0.771 68 G HN 0.193 nan 8.290 nan 0.000 0.551 69 F N 0.934 120.632 119.950 -0.420 0.000 2.069 69 F HA 0.009 4.547 4.527 0.019 0.000 0.298 69 F C 2.638 178.360 175.800 -0.129 0.000 1.113 69 F CA 0.959 58.645 58.000 -0.524 0.000 1.214 69 F CB -1.176 37.472 39.000 -0.588 0.000 0.978 69 F HN 0.071 nan 8.300 nan 0.000 0.474 70 R N 0.220 120.741 120.500 0.034 0.000 2.140 70 R HA -0.216 4.133 4.340 0.014 0.000 0.250 70 R C 1.985 178.306 176.300 0.035 0.000 1.150 70 R CA 2.402 58.497 56.100 -0.008 0.000 0.966 70 R CB -0.695 29.504 30.300 -0.168 0.000 0.869 70 R HN 0.289 nan 8.270 nan 0.000 0.445 71 T N 0.366 114.926 114.554 0.010 0.000 2.777 71 T HA -0.081 4.277 4.350 0.014 0.000 0.266 71 T C 1.824 176.584 174.700 0.100 0.000 1.040 71 T CA 1.318 63.437 62.100 0.031 0.000 1.141 71 T CB -0.259 68.610 68.868 0.001 0.000 0.868 71 T HN 0.465 nan 8.240 nan 0.000 0.444 72 A N 1.331 124.272 122.820 0.202 0.000 1.877 72 A HA 0.007 4.335 4.320 0.014 0.000 0.216 72 A C 2.181 179.990 177.584 0.375 0.000 1.186 72 A CA 1.088 53.315 52.037 0.317 0.000 0.620 72 A CB -0.821 18.574 19.000 0.660 0.000 0.822 72 A HN 0.305 nan 8.150 nan 0.000 0.443 73 L N 0.275 121.748 121.223 0.417 0.000 1.956 73 L HA -0.222 4.126 4.340 0.014 0.000 0.216 73 L C 2.459 179.523 176.870 0.323 0.000 1.073 73 L CA 1.674 56.766 54.840 0.420 0.000 0.762 73 L CB -0.900 41.309 42.059 0.251 0.000 0.889 73 L HN 0.353 nan 8.230 nan 0.000 0.433 74 I N -0.919 119.758 120.570 0.179 0.000 2.143 74 I HA -0.455 3.723 4.170 0.014 0.000 0.245 74 I C 2.880 179.034 176.117 0.061 0.000 1.068 74 I CA 1.744 63.105 61.300 0.103 0.000 1.326 74 I CB -1.829 36.202 38.000 0.053 0.000 1.028 74 I HN 0.512 nan 8.210 nan 0.000 0.412 75 C N 1.303 120.615 119.300 0.020 0.000 2.386 75 C HA -0.247 4.221 4.460 0.014 0.000 0.279 75 C C 2.935 177.852 174.990 -0.122 0.000 1.208 75 C CA 1.316 60.282 59.018 -0.087 0.000 1.747 75 C CB -1.225 26.408 27.740 -0.178 0.000 2.046 75 C HN 0.485 nan 8.230 nan 0.000 0.453 76 H N 0.343 119.427 119.070 0.023 0.000 2.265 76 H HA -0.171 4.393 4.556 0.013 0.000 0.295 76 H C 2.333 177.541 175.328 -0.199 0.000 1.084 76 H CA 2.078 58.078 56.048 -0.081 0.000 1.261 76 H CB -1.289 28.448 29.762 -0.041 0.000 1.360 76 H HN 0.618 nan 8.280 nan 0.000 0.487 77 L N 0.548 121.743 121.223 -0.046 0.000 2.040 77 L HA -0.335 4.013 4.340 0.014 0.000 0.228 77 L C 2.636 179.447 176.870 -0.098 0.000 1.092 77 L CA 2.251 57.013 54.840 -0.131 0.000 0.805 77 L CB -0.578 41.530 42.059 0.082 0.000 0.905 77 L HN 0.291 nan 8.230 nan 0.000 0.443 78 A N -1.256 121.537 122.820 -0.045 0.000 1.933 78 A HA -0.203 4.125 4.320 0.014 0.000 0.218 78 A C 2.177 179.725 177.584 -0.060 0.000 1.175 78 A CA 2.251 54.262 52.037 -0.043 0.000 0.628 78 A CB -1.107 17.876 19.000 -0.028 0.000 0.814 78 A HN 0.612 nan 8.150 nan 0.000 0.444 79 T N 0.205 114.716 114.554 -0.070 0.000 2.759 79 T HA -0.176 4.182 4.350 0.014 0.000 0.269 79 T C 1.923 176.576 174.700 -0.078 0.000 1.042 79 T CA 1.866 63.926 62.100 -0.067 0.000 1.140 79 T CB -0.329 68.503 68.868 -0.061 0.000 0.864 79 T HN 0.481 nan 8.240 nan 0.000 0.455 80 M N 0.805 120.336 119.600 -0.116 0.000 2.077 80 M HA 0.012 4.500 4.480 0.014 0.000 0.261 80 M C 2.930 179.174 176.300 -0.093 0.000 1.070 80 M CA 1.491 56.713 55.300 -0.130 0.000 1.125 80 M CB -0.563 31.904 32.600 -0.221 0.000 1.339 80 M HN 0.291 nan 8.290 nan 0.000 0.409 81 A N 0.811 123.580 122.820 -0.085 0.000 1.903 81 A HA -0.238 4.090 4.320 0.014 0.000 0.219 81 A C 1.949 179.506 177.584 -0.045 0.000 1.191 81 A CA 2.162 54.166 52.037 -0.055 0.000 0.638 81 A CB -0.916 18.059 19.000 -0.041 0.000 0.823 81 A HN 0.587 nan 8.150 nan 0.000 0.451 82 E N -1.198 118.974 120.200 -0.046 0.000 2.077 82 E HA -0.239 4.119 4.350 0.014 0.000 0.193 82 E C 2.292 178.868 176.600 -0.041 0.000 0.989 82 E CA 1.215 57.592 56.400 -0.039 0.000 0.800 82 E CB -0.200 29.477 29.700 -0.038 0.000 0.746 82 E HN 0.470 nan 8.360 nan 0.000 0.452 83 R N 1.565 122.037 120.500 -0.047 0.000 2.080 83 R HA -0.163 4.185 4.340 0.014 0.000 0.236 83 R C 2.066 178.341 176.300 -0.042 0.000 1.137 83 R CA 1.929 58.002 56.100 -0.046 0.000 0.943 83 R CB -0.993 29.276 30.300 -0.052 0.000 0.846 83 R HN 0.159 nan 8.270 nan 0.000 0.431 84 A N -0.138 122.656 122.820 -0.043 0.000 1.849 84 A HA -0.186 4.142 4.320 0.014 0.000 0.217 84 A C 2.407 179.972 177.584 -0.031 0.000 1.202 84 A CA 2.374 54.390 52.037 -0.036 0.000 0.629 84 A CB -1.205 17.774 19.000 -0.034 0.000 0.834 84 A HN 0.193 nan 8.150 nan 0.000 0.447 85 V N 0.206 120.102 119.914 -0.030 0.000 2.317 85 V HA -0.406 3.723 4.120 0.014 0.000 0.251 85 V C 2.650 178.724 176.094 -0.033 0.000 1.065 85 V CA 2.529 64.813 62.300 -0.027 0.000 1.049 85 V CB -1.184 30.624 31.823 -0.025 0.000 0.651 85 V HN 0.687 nan 8.190 nan 0.000 0.450 86 Q N -0.526 119.251 119.800 -0.038 0.000 2.170 86 Q HA -0.084 4.264 4.340 0.014 0.000 0.203 86 Q C 1.891 177.860 176.000 -0.051 0.000 0.976 86 Q CA 1.174 56.950 55.803 -0.046 0.000 0.858 86 Q CB -0.181 28.531 28.738 -0.044 0.000 0.907 86 Q HN 0.551 nan 8.270 nan 0.000 0.433 87 L N -0.412 120.786 121.223 -0.042 0.000 2.627 87 L HA 0.153 4.501 4.340 0.014 0.000 0.232 87 L C 0.974 177.824 176.870 -0.033 0.000 1.150 87 L CA 0.346 55.163 54.840 -0.039 0.000 0.917 87 L CB -0.195 41.845 42.059 -0.032 0.000 1.104 87 L HN 0.460 nan 8.230 nan 0.000 0.445 88 G N -0.502 108.277 108.800 -0.035 0.000 2.199 88 G HA2 -0.244 3.724 3.960 0.014 0.000 0.254 88 G HA3 -0.244 3.724 3.960 0.014 0.000 0.254 88 G C 0.658 175.551 174.900 -0.011 0.000 0.982 88 G CA -0.087 45.000 45.100 -0.022 0.000 0.632 88 G HN 0.519 nan 8.290 nan 0.000 0.529 89 G N -1.161 107.630 108.800 -0.014 0.000 2.570 89 G HA2 0.555 4.523 3.960 0.014 0.000 0.276 89 G HA3 0.555 4.523 3.960 0.014 0.000 0.276 89 G C -0.353 174.542 174.900 -0.009 0.000 1.346 89 G CA 0.294 45.387 45.100 -0.010 0.000 1.034 89 G HN 1.052 nan 8.290 nan 0.000 0.512 90 V N 0.539 120.448 119.914 -0.007 0.000 2.447 90 V HA 0.546 4.675 4.120 0.014 0.000 0.292 90 V C 0.509 176.599 176.094 -0.007 0.000 1.021 90 V CA -0.743 61.554 62.300 -0.005 0.000 0.850 90 V CB 0.969 32.792 31.823 -0.000 0.000 1.005 90 V HN 1.077 nan 8.190 nan 0.000 0.426 91 A N 6.848 129.662 122.820 -0.010 0.000 2.524 91 A HA 0.583 4.912 4.320 0.014 0.000 0.250 91 A C -0.300 177.281 177.584 -0.004 0.000 1.078 91 A CA 0.213 52.244 52.037 -0.011 0.000 0.761 91 A CB -0.102 18.889 19.000 -0.015 0.000 1.012 91 A HN 0.807 nan 8.150 nan 0.000 0.500 92 L N 3.025 124.247 121.223 -0.001 0.000 2.280 92 L HA 0.624 4.972 4.340 0.014 0.000 0.287 92 L C 0.932 177.808 176.870 0.010 0.000 1.023 92 L CA -0.110 54.733 54.840 0.005 0.000 0.819 92 L CB 1.820 43.883 42.059 0.007 0.000 1.212 92 L HN 0.833 nan 8.230 nan 0.000 0.420 93 G N 0.737 109.545 108.800 0.013 0.000 5.021 93 G HA2 0.146 4.114 3.960 0.014 0.000 0.254 93 G HA3 0.146 4.114 3.960 0.014 0.000 0.254 93 G C 0.150 175.063 174.900 0.023 0.000 0.932 93 G CA -0.069 45.043 45.100 0.019 0.000 0.743 93 G HN 0.520 nan 8.290 nan 0.000 0.441 94 T N -2.776 111.791 114.554 0.021 0.000 2.899 94 T HA 0.400 4.758 4.350 0.014 0.000 0.284 94 T C 1.661 176.377 174.700 0.027 0.000 1.004 94 T CA 0.431 62.545 62.100 0.023 0.000 1.043 94 T CB 1.643 70.523 68.868 0.020 0.000 1.013 94 T HN -0.106 nan 8.240 nan 0.000 0.518 95 T N 1.912 116.484 114.554 0.030 0.000 2.624 95 T HA -0.222 4.136 4.350 0.014 0.000 0.268 95 T C 2.275 176.993 174.700 0.030 0.000 1.041 95 T CA 1.923 64.043 62.100 0.033 0.000 1.159 95 T CB -0.425 68.464 68.868 0.035 0.000 0.863 95 T HN 0.789 nan 8.240 nan 0.000 0.434 96 Q N 1.197 121.013 119.800 0.027 0.000 2.014 96 Q HA -0.110 4.239 4.340 0.014 0.000 0.207 96 Q C 2.546 178.560 176.000 0.023 0.000 0.993 96 Q CA 1.448 57.265 55.803 0.024 0.000 0.850 96 Q CB -1.570 27.180 28.738 0.020 0.000 0.916 96 Q HN 0.471 nan 8.270 nan 0.000 0.417 97 V N 1.769 121.696 119.914 0.022 0.000 2.332 97 V HA -0.245 3.883 4.120 0.014 0.000 0.248 97 V C 2.567 178.676 176.094 0.024 0.000 1.055 97 V CA 1.489 63.801 62.300 0.021 0.000 1.038 97 V CB -0.608 31.227 31.823 0.019 0.000 0.651 97 V HN 0.234 nan 8.190 nan 0.000 0.450 98 I N 0.823 121.409 120.570 0.028 0.000 2.090 98 I HA -0.233 3.945 4.170 0.014 0.000 0.236 98 I C 2.503 178.639 176.117 0.031 0.000 1.064 98 I CA 1.898 63.217 61.300 0.031 0.000 1.324 98 I CB -1.791 36.230 38.000 0.035 0.000 1.044 98 I HN 0.454 nan 8.210 nan 0.000 0.399 99 N N 0.845 119.565 118.700 0.033 0.000 2.247 99 N HA -0.219 4.529 4.740 0.014 0.000 0.189 99 N C 1.926 177.454 175.510 0.029 0.000 1.009 99 N CA 1.941 55.011 53.050 0.033 0.000 0.872 99 N CB 0.129 38.637 38.487 0.034 0.000 0.980 99 N HN 0.376 nan 8.380 nan 0.000 0.436 100 S N 0.459 116.174 115.700 0.025 0.000 2.317 100 S HA 0.018 4.496 4.470 0.014 0.000 0.212 100 S C 1.523 176.135 174.600 0.021 0.000 1.030 100 S CA 0.856 59.069 58.200 0.022 0.000 0.970 100 S CB -0.068 63.144 63.200 0.019 0.000 0.928 100 S HN 0.379 nan 8.310 nan 0.000 0.451 101 K N 1.231 121.644 120.400 0.021 0.000 2.444 101 K HA 0.104 4.432 4.320 0.014 0.000 0.193 101 K C 0.442 177.055 176.600 0.022 0.000 1.024 101 K CA 0.039 56.338 56.287 0.020 0.000 1.077 101 K CB -0.108 32.403 32.500 0.018 0.000 0.833 101 K HN 0.346 nan 8.250 nan 0.000 0.517 102 T N 3.370 117.939 114.554 0.024 0.000 2.831 102 T HA 0.044 4.403 4.350 0.014 0.000 0.291 102 T C -1.570 173.142 174.700 0.021 0.000 0.981 102 T CA -1.341 60.774 62.100 0.025 0.000 1.174 102 T CB 0.619 69.504 68.868 0.028 0.000 0.929 102 T HN 0.084 nan 8.240 nan 0.000 0.532 103 P HA 0.214 nan 4.420 nan 0.000 0.255 103 P C -0.373 176.934 177.300 0.012 0.000 1.301 103 P CA 0.050 63.157 63.100 0.013 0.000 0.817 103 P CB 0.078 31.784 31.700 0.010 0.000 1.259 104 L N -0.047 121.186 121.223 0.017 0.000 2.322 104 L HA 0.415 4.763 4.340 0.014 0.000 0.281 104 L C 0.827 177.721 176.870 0.041 0.000 1.014 104 L CA -1.122 53.733 54.840 0.025 0.000 0.815 104 L CB 2.045 44.116 42.059 0.019 0.000 1.247 104 L HN -0.166 nan 8.230 nan 0.000 0.421 105 K N 1.480 121.906 120.400 0.044 0.000 2.397 105 K HA 0.053 4.381 4.320 0.014 0.000 0.265 105 K C 0.319 176.959 176.600 0.068 0.000 0.982 105 K CA -0.069 56.244 56.287 0.043 0.000 0.931 105 K CB 0.883 33.400 32.500 0.028 0.000 0.943 105 K HN 0.597 nan 8.250 nan 0.000 0.501 106 S N 1.824 117.560 115.700 0.060 0.000 2.568 106 S HA -0.039 4.440 4.470 0.014 0.000 0.282 106 S C -0.791 173.878 174.600 0.115 0.000 1.338 106 S CA -0.368 57.886 58.200 0.089 0.000 1.045 106 S CB 0.160 63.399 63.200 0.065 0.000 0.873 106 S HN 0.442 nan 8.310 nan 0.000 0.516 107 Y N 4.578 124.905 120.300 0.045 0.000 2.304 107 Y HA 0.386 4.944 4.550 0.014 0.000 0.328 107 Y C -2.026 173.903 175.900 0.048 0.000 1.123 107 Y CA -1.990 56.143 58.100 0.055 0.000 1.218 107 Y CB 0.634 39.143 38.460 0.081 0.000 1.207 107 Y HN 0.552 nan 8.280 nan 0.000 0.495 108 P HA -0.041 nan 4.420 nan 0.000 0.258 108 P C -0.536 176.738 177.300 -0.043 0.000 1.187 108 P CA 0.489 63.436 63.100 -0.255 0.000 0.767 108 P CB 0.365 31.796 31.700 -0.449 0.000 0.770 109 L N 3.144 124.383 121.223 0.025 0.000 2.688 109 L HA 0.121 4.470 4.340 0.014 0.000 0.234 109 L C 0.793 177.675 176.870 0.019 0.000 1.192 109 L CA 0.971 55.860 54.840 0.081 0.000 0.984 109 L CB -0.727 41.389 42.059 0.095 0.000 1.232 109 L HN 0.349 nan 8.230 nan 0.000 0.465 110 D N -2.346 118.017 120.400 -0.060 0.000 2.490 110 D HA 0.091 4.739 4.640 0.014 0.000 0.246 110 D C 0.657 176.823 176.300 -0.224 0.000 1.196 110 D CA -0.263 53.685 54.000 -0.085 0.000 0.812 110 D CB -0.027 40.762 40.800 -0.019 0.000 1.191 110 D HN 0.196 nan 8.370 nan 0.000 0.531 111 I N -1.504 118.890 120.570 -0.293 0.000 2.945 111 I HA 0.344 4.522 4.170 0.014 0.000 0.292 111 I C 0.569 176.395 176.117 -0.485 0.000 1.093 111 I CA -0.427 60.670 61.300 -0.339 0.000 1.336 111 I CB 0.683 38.406 38.000 -0.463 0.000 1.435 111 I HN -0.093 nan 8.210 nan 0.000 0.593 112 H N 0.455 119.551 119.070 0.043 0.000 2.636 112 H HA 0.133 4.697 4.556 0.012 0.000 0.202 112 H C 0.249 175.717 175.328 0.232 0.000 0.870 112 H CA -0.246 55.926 56.048 0.206 0.000 0.943 112 H CB 0.045 29.876 29.762 0.114 0.000 1.259 112 H HN 0.648 nan 8.280 nan 0.000 0.440 113 N N 2.489 121.326 118.700 0.229 0.000 2.412 113 N HA -0.059 4.690 4.740 0.014 0.000 0.254 113 N C 1.474 177.133 175.510 0.248 0.000 1.232 113 N CA 0.217 53.379 53.050 0.187 0.000 0.880 113 N CB 1.497 40.045 38.487 0.101 0.000 1.076 113 N HN -0.114 nan 8.380 nan 0.000 0.458 114 V N 3.899 123.957 119.914 0.240 0.000 2.218 114 V HA -0.341 3.788 4.120 0.014 0.000 0.251 114 V C 2.496 178.706 176.094 0.193 0.000 1.057 114 V CA 1.821 64.263 62.300 0.237 0.000 1.022 114 V CB -0.661 31.261 31.823 0.166 0.000 0.645 114 V HN 0.711 nan 8.190 nan 0.000 0.451 115 Q N -0.480 119.392 119.800 0.119 0.000 2.118 115 Q HA -0.289 4.059 4.340 0.014 0.000 0.211 115 Q C 2.042 178.088 176.000 0.075 0.000 0.998 115 Q CA 2.237 58.089 55.803 0.082 0.000 0.872 115 Q CB -0.877 27.893 28.738 0.054 0.000 0.925 115 Q HN 0.690 nan 8.270 nan 0.000 0.414 116 D N -0.367 120.062 120.400 0.049 0.000 2.106 116 D HA -0.164 4.484 4.640 0.014 0.000 0.191 116 D C 1.913 178.203 176.300 -0.018 0.000 0.997 116 D CA 1.120 55.101 54.000 -0.031 0.000 0.834 116 D CB -0.396 40.331 40.800 -0.121 0.000 0.956 116 D HN 0.399 nan 8.370 nan 0.000 0.448 117 H N -0.112 119.023 119.070 0.108 0.000 2.319 117 H HA -0.096 4.470 4.556 0.017 0.000 0.299 117 H C 2.332 177.760 175.328 0.167 0.000 1.092 117 H CA 0.752 56.917 56.048 0.196 0.000 1.302 117 H CB -0.369 29.519 29.762 0.210 0.000 1.373 117 H HN 0.097 nan 8.280 nan 0.000 0.497 118 L N 1.186 122.546 121.223 0.229 0.000 2.013 118 L HA -0.219 4.129 4.340 0.014 0.000 0.212 118 L C 2.533 179.476 176.870 0.121 0.000 1.073 118 L CA 1.707 56.627 54.840 0.133 0.000 0.753 118 L CB -0.577 41.531 42.059 0.081 0.000 0.890 118 L HN 0.130 nan 8.230 nan 0.000 0.432 119 K N -0.947 119.512 120.400 0.098 0.000 2.032 119 K HA -0.176 4.153 4.320 0.014 0.000 0.209 119 K C 2.109 178.764 176.600 0.092 0.000 1.048 119 K CA 1.308 57.639 56.287 0.073 0.000 0.927 119 K CB -0.160 32.362 32.500 0.037 0.000 0.712 119 K HN 0.242 nan 8.250 nan 0.000 0.441 120 E N 0.864 121.125 120.200 0.101 0.000 2.077 120 E HA -0.164 4.194 4.350 0.014 0.000 0.193 120 E C 2.139 178.914 176.600 0.291 0.000 0.989 120 E CA 1.046 57.521 56.400 0.125 0.000 0.800 120 E CB -0.157 29.538 29.700 -0.010 0.000 0.746 120 E HN 0.296 nan 8.360 nan 0.000 0.452 121 L N 0.444 121.875 121.223 0.347 0.000 2.005 121 L HA -0.158 4.190 4.340 0.014 0.000 0.207 121 L C 2.634 179.672 176.870 0.280 0.000 1.072 121 L CA 1.114 56.156 54.840 0.337 0.000 0.744 121 L CB -0.646 41.535 42.059 0.203 0.000 0.895 121 L HN 0.058 nan 8.230 nan 0.000 0.433 122 A N 0.197 123.114 122.820 0.161 0.000 1.903 122 A HA -0.312 4.016 4.320 0.014 0.000 0.219 122 A C 1.907 179.590 177.584 0.164 0.000 1.191 122 A CA 2.435 54.552 52.037 0.133 0.000 0.638 122 A CB -0.732 18.325 19.000 0.094 0.000 0.823 122 A HN 0.404 nan 8.150 nan 0.000 0.451 123 D N -0.598 119.888 120.400 0.143 0.000 2.087 123 D HA -0.150 4.499 4.640 0.014 0.000 0.192 123 D C 2.289 178.663 176.300 0.123 0.000 0.993 123 D CA 1.484 55.552 54.000 0.112 0.000 0.828 123 D CB -0.392 40.459 40.800 0.086 0.000 0.968 123 D HN 0.447 nan 8.370 nan 0.000 0.448 124 R N -0.100 120.497 120.500 0.161 0.000 2.105 124 R HA -0.160 4.188 4.340 0.014 0.000 0.239 124 R C 2.397 178.732 176.300 0.058 0.000 1.135 124 R CA 0.837 57.004 56.100 0.112 0.000 0.967 124 R CB -1.014 29.376 30.300 0.150 0.000 0.861 124 R HN 0.355 nan 8.270 nan 0.000 0.442 125 Y N 1.463 121.767 120.300 0.007 0.000 2.200 125 Y HA -0.137 4.421 4.550 0.013 0.000 0.290 125 Y C 2.735 178.607 175.900 -0.046 0.000 1.137 125 Y CA 1.236 59.314 58.100 -0.036 0.000 1.163 125 Y CB -0.590 37.865 38.460 -0.009 0.000 0.988 125 Y HN 0.135 nan 8.280 nan 0.000 0.518 126 A N 0.303 123.207 122.820 0.141 0.000 1.883 126 A HA -0.200 4.128 4.320 0.014 0.000 0.217 126 A C 2.157 179.750 177.584 0.015 0.000 1.186 126 A CA 1.922 54.001 52.037 0.069 0.000 0.624 126 A CB -0.927 18.116 19.000 0.072 0.000 0.822 126 A HN 0.343 nan 8.150 nan 0.000 0.444 127 I N 0.111 120.685 120.570 0.008 0.000 2.118 127 I HA -0.230 3.948 4.170 0.014 0.000 0.241 127 I C 2.539 178.626 176.117 -0.050 0.000 1.070 127 I CA 1.573 62.864 61.300 -0.015 0.000 1.327 127 I CB -1.661 36.332 38.000 -0.012 0.000 1.034 127 I HN 0.173 nan 8.210 nan 0.000 0.405 128 V N 1.278 121.127 119.914 -0.108 0.000 2.358 128 V HA -0.189 3.939 4.120 0.014 0.000 0.246 128 V C 2.848 178.849 176.094 -0.155 0.000 1.047 128 V CA 1.580 63.773 62.300 -0.178 0.000 1.035 128 V CB -1.283 30.310 31.823 -0.383 0.000 0.658 128 V HN 0.462 nan 8.190 nan 0.000 0.452 129 A N 0.789 123.528 122.820 -0.136 0.000 1.908 129 A HA -0.238 4.090 4.320 0.014 0.000 0.218 129 A C 2.115 179.661 177.584 -0.062 0.000 1.181 129 A CA 2.187 54.163 52.037 -0.101 0.000 0.627 129 A CB -0.626 18.346 19.000 -0.046 0.000 0.818 129 A HN 0.608 nan 8.150 nan 0.000 0.445 130 N N 0.008 118.684 118.700 -0.040 0.000 2.109 130 N HA -0.133 4.616 4.740 0.014 0.000 0.188 130 N C 1.540 177.037 175.510 -0.021 0.000 1.034 130 N CA 1.496 54.530 53.050 -0.026 0.000 0.846 130 N CB -0.609 37.870 38.487 -0.013 0.000 1.010 130 N HN 0.536 nan 8.380 nan 0.000 0.425 131 D N 1.169 121.557 120.400 -0.019 0.000 2.104 131 D HA -0.120 4.528 4.640 0.014 0.000 0.194 131 D C 1.939 178.242 176.300 0.004 0.000 0.994 131 D CA 0.607 54.604 54.000 -0.005 0.000 0.830 131 D CB -0.291 40.509 40.800 -0.000 0.000 0.959 131 D HN 0.010 nan 8.370 nan 0.000 0.452 132 V N 0.591 120.514 119.914 0.014 0.000 2.343 132 V HA -0.197 3.931 4.120 0.014 0.000 0.247 132 V C 2.661 178.752 176.094 -0.005 0.000 1.051 132 V CA 2.393 64.714 62.300 0.035 0.000 1.036 132 V CB -0.474 31.409 31.823 0.099 0.000 0.654 132 V HN 0.192 nan 8.190 nan 0.000 0.451 133 R N -0.528 119.957 120.500 -0.024 0.000 2.117 133 R HA -0.236 4.112 4.340 0.014 0.000 0.243 133 R C 2.253 178.536 176.300 -0.027 0.000 1.143 133 R CA 2.024 58.103 56.100 -0.035 0.000 0.968 133 R CB -0.150 30.125 30.300 -0.042 0.000 0.863 133 R HN 0.379 nan 8.270 nan 0.000 0.444 134 K N 0.043 120.431 120.400 -0.019 0.000 2.044 134 K HA 0.108 4.436 4.320 0.014 0.000 0.204 134 K C 1.843 178.434 176.600 -0.015 0.000 1.049 134 K CA 1.341 57.619 56.287 -0.016 0.000 0.945 134 K CB -0.486 32.007 32.500 -0.012 0.000 0.724 134 K HN 0.254 nan 8.250 nan 0.000 0.440 135 A N 1.181 123.994 122.820 -0.010 0.000 2.042 135 A HA -0.214 4.114 4.320 0.014 0.000 0.222 135 A C 2.046 179.618 177.584 -0.019 0.000 1.167 135 A CA 1.644 53.674 52.037 -0.011 0.000 0.649 135 A CB -1.015 17.982 19.000 -0.005 0.000 0.809 135 A HN 0.301 nan 8.150 nan 0.000 0.457 136 I N -0.586 119.970 120.570 -0.023 0.000 2.423 136 I HA -0.226 3.953 4.170 0.014 0.000 0.254 136 I C 2.517 178.620 176.117 -0.024 0.000 1.151 136 I CA 0.955 62.239 61.300 -0.028 0.000 1.421 136 I CB -0.643 37.338 38.000 -0.032 0.000 1.079 136 I HN 0.410 nan 8.210 nan 0.000 0.431 137 G N 0.932 109.720 108.800 -0.020 0.000 2.424 137 G HA2 -0.174 3.795 3.960 0.014 0.000 0.214 137 G HA3 -0.174 3.795 3.960 0.014 0.000 0.214 137 G C 1.401 176.292 174.900 -0.016 0.000 1.202 137 G CA 0.254 45.344 45.100 -0.018 0.000 0.793 137 G HN 0.433 nan 8.290 nan 0.000 0.534 138 E N 1.012 121.203 120.200 -0.014 0.000 2.396 138 E HA 0.053 4.411 4.350 0.014 0.000 0.200 138 E C 1.435 178.026 176.600 -0.015 0.000 1.023 138 E CA 0.192 56.584 56.400 -0.013 0.000 0.857 138 E CB -0.146 29.547 29.700 -0.011 0.000 0.775 138 E HN 0.364 nan 8.360 nan 0.000 0.525 139 A N 1.799 124.608 122.820 -0.018 0.000 2.489 139 A HA -0.028 4.300 4.320 0.014 0.000 0.289 139 A C 0.810 178.382 177.584 -0.019 0.000 1.216 139 A CA 0.115 52.139 52.037 -0.021 0.000 0.883 139 A CB 0.087 19.072 19.000 -0.025 0.000 1.110 139 A HN 0.103 nan 8.150 nan 0.000 0.523 140 K N 1.566 121.956 120.400 -0.017 0.000 2.044 140 K HA -0.070 4.258 4.320 0.014 0.000 0.204 140 K C 0.419 177.009 176.600 -0.017 0.000 1.049 140 K CA 0.933 57.211 56.287 -0.015 0.000 0.945 140 K CB -0.037 32.455 32.500 -0.013 0.000 0.724 140 K HN 0.767 nan 8.250 nan 0.000 0.440 141 D N 1.532 121.920 120.400 -0.019 0.000 2.371 141 D HA -0.041 4.607 4.640 0.014 0.000 0.256 141 D C 0.413 176.700 176.300 -0.022 0.000 1.193 141 D CA 0.094 54.082 54.000 -0.020 0.000 0.881 141 D CB 0.717 41.504 40.800 -0.023 0.000 1.143 141 D HN 0.030 nan 8.370 nan 0.000 0.473 142 D N 3.398 123.786 120.400 -0.020 0.000 2.106 142 D HA -0.192 4.456 4.640 0.014 0.000 0.191 142 D C 1.013 177.300 176.300 -0.022 0.000 0.997 142 D CA 1.182 55.170 54.000 -0.020 0.000 0.834 142 D CB 0.084 40.874 40.800 -0.018 0.000 0.956 142 D HN 0.549 nan 8.370 nan 0.000 0.448 143 D N 0.446 120.832 120.400 -0.023 0.000 2.108 143 D HA -0.130 4.518 4.640 0.014 0.000 0.190 143 D C 2.130 178.413 176.300 -0.029 0.000 0.995 143 D CA 1.577 55.562 54.000 -0.025 0.000 0.834 143 D CB -0.866 39.918 40.800 -0.026 0.000 0.967 143 D HN 0.135 nan 8.370 nan 0.000 0.446 144 T N 0.758 115.293 114.554 -0.032 0.000 2.721 144 T HA -0.197 4.162 4.350 0.014 0.000 0.268 144 T C 1.912 176.589 174.700 -0.039 0.000 1.038 144 T CA 1.672 63.749 62.100 -0.038 0.000 1.145 144 T CB -0.385 68.461 68.868 -0.037 0.000 0.858 144 T HN 0.254 nan 8.240 nan 0.000 0.459 145 A N 1.526 124.326 122.820 -0.033 0.000 1.858 145 A HA -0.149 4.179 4.320 0.014 0.000 0.216 145 A C 2.079 179.643 177.584 -0.034 0.000 1.190 145 A CA 2.125 54.143 52.037 -0.032 0.000 0.617 145 A CB -1.050 17.933 19.000 -0.027 0.000 0.827 145 A HN 0.545 nan 8.150 nan 0.000 0.443 146 D N -0.180 120.202 120.400 -0.029 0.000 2.103 146 D HA -0.194 4.454 4.640 0.014 0.000 0.190 146 D C 1.761 178.046 176.300 -0.025 0.000 0.997 146 D CA 1.972 55.957 54.000 -0.025 0.000 0.833 146 D CB -0.252 40.536 40.800 -0.020 0.000 0.961 146 D HN 0.463 nan 8.370 nan 0.000 0.447 147 I N 0.003 120.557 120.570 -0.027 0.000 2.143 147 I HA -0.323 3.855 4.170 0.014 0.000 0.245 147 I C 2.369 178.461 176.117 -0.041 0.000 1.068 147 I CA 1.006 62.291 61.300 -0.025 0.000 1.326 147 I CB -0.407 37.568 38.000 -0.043 0.000 1.028 147 I HN 0.221 nan 8.210 nan 0.000 0.412 148 L N -0.274 120.912 121.223 -0.060 0.000 2.109 148 L HA -0.149 4.199 4.340 0.014 0.000 0.207 148 L C 2.621 179.446 176.870 -0.074 0.000 1.086 148 L CA 1.343 56.138 54.840 -0.076 0.000 0.760 148 L CB -0.865 41.157 42.059 -0.061 0.000 0.910 148 L HN 0.220 nan 8.230 nan 0.000 0.437 149 T N 0.095 114.615 114.554 -0.057 0.000 2.720 149 T HA -0.213 4.145 4.350 0.014 0.000 0.268 149 T C 2.037 176.692 174.700 -0.074 0.000 1.037 149 T CA 1.450 63.514 62.100 -0.059 0.000 1.144 149 T CB -0.269 68.573 68.868 -0.043 0.000 0.864 149 T HN 0.449 nan 8.240 nan 0.000 0.444 150 A N 1.402 124.191 122.820 -0.050 0.000 1.902 150 A HA 0.178 4.506 4.320 0.014 0.000 0.217 150 A C 2.649 180.148 177.584 -0.141 0.000 1.181 150 A CA 1.843 53.868 52.037 -0.020 0.000 0.623 150 A CB -1.141 17.900 19.000 0.069 0.000 0.818 150 A HN 0.509 nan 8.150 nan 0.000 0.443 151 A N -0.634 122.022 122.820 -0.274 0.000 1.858 151 A HA -0.116 4.212 4.320 0.014 0.000 0.216 151 A C 2.497 179.817 177.584 -0.438 0.000 1.190 151 A CA 2.302 53.899 52.037 -0.733 0.000 0.617 151 A CB -1.234 17.546 19.000 -0.367 0.000 0.827 151 A HN 0.670 nan 8.150 nan 0.000 0.443 152 S N -0.497 115.075 115.700 -0.213 0.000 2.369 152 S HA -0.330 4.149 4.470 0.014 0.000 0.225 152 S C 2.172 176.634 174.600 -0.229 0.000 1.043 152 S CA 2.189 60.288 58.200 -0.168 0.000 1.074 152 S CB -0.452 62.684 63.200 -0.107 0.000 0.962 152 S HN 0.552 nan 8.310 nan 0.000 0.433 153 R N 0.735 121.113 120.500 -0.204 0.000 2.159 153 R HA -0.166 4.182 4.340 0.014 0.000 0.252 153 R C 1.910 178.034 176.300 -0.293 0.000 1.144 153 R CA 2.453 58.438 56.100 -0.193 0.000 0.961 153 R CB -0.613 29.608 30.300 -0.131 0.000 0.877 153 R HN 0.482 nan 8.270 nan 0.000 0.444 154 D N -0.531 119.613 120.400 -0.427 0.000 2.077 154 D HA -0.123 4.525 4.640 0.014 0.000 0.196 154 D C 1.860 177.479 176.300 -1.133 0.000 0.986 154 D CA 0.838 54.359 54.000 -0.799 0.000 0.829 154 D CB -0.273 40.074 40.800 -0.755 0.000 0.983 154 D HN 0.073 nan 8.370 nan 0.000 0.453 155 L N 1.272 122.025 121.223 -0.783 0.000 2.034 155 L HA -0.234 4.114 4.340 0.014 0.000 0.217 155 L C 1.816 178.510 176.870 -0.293 0.000 1.077 155 L CA 1.864 56.407 54.840 -0.496 0.000 0.769 155 L CB -1.143 40.726 42.059 -0.317 0.000 0.890 155 L HN 0.066 nan 8.230 nan 0.000 0.435 156 D N -0.628 119.625 120.400 -0.245 0.000 2.097 156 D HA -0.208 4.441 4.640 0.014 0.000 0.195 156 D C 2.203 178.466 176.300 -0.061 0.000 0.989 156 D CA 1.227 55.156 54.000 -0.120 0.000 0.827 156 D CB -0.070 40.659 40.800 -0.119 0.000 0.966 156 D HN 0.284 nan 8.370 nan 0.000 0.456 157 K N -0.048 120.259 120.400 -0.154 0.000 2.057 157 K HA -0.127 4.201 4.320 0.014 0.000 0.207 157 K C 2.177 178.762 176.600 -0.026 0.000 1.049 157 K CA 0.930 57.197 56.287 -0.034 0.000 0.931 157 K CB -0.277 32.132 32.500 -0.151 0.000 0.714 157 K HN 0.189 nan 8.250 nan 0.000 0.440 158 F N 0.685 120.405 119.950 -0.384 0.000 2.075 158 F HA -0.260 4.277 4.527 0.018 0.000 0.297 158 F C 2.391 177.984 175.800 -0.345 0.000 1.113 158 F CA 0.101 57.669 58.000 -0.719 0.000 1.218 158 F CB -0.380 38.015 39.000 -1.007 0.000 0.984 158 F HN 0.110 nan 8.300 nan 0.000 0.472 159 L N 0.630 121.892 121.223 0.065 0.000 2.021 159 L HA -0.277 4.071 4.340 0.014 0.000 0.215 159 L C 2.143 179.124 176.870 0.185 0.000 1.074 159 L CA 1.951 56.852 54.840 0.101 0.000 0.760 159 L CB -1.358 40.781 42.059 0.132 0.000 0.889 159 L HN 0.389 nan 8.230 nan 0.000 0.433 160 W N -0.243 121.083 121.300 0.043 0.000 2.318 160 W HA -0.289 4.381 4.660 0.017 0.000 0.313 160 W C 2.306 178.992 176.519 0.277 0.000 1.221 160 W CA 1.818 59.231 57.345 0.114 0.000 1.266 160 W CB -0.947 28.556 29.460 0.070 0.000 1.150 160 W HN 0.202 nan 8.180 nan 0.000 0.496 161 F N 0.569 120.403 119.950 -0.193 0.000 2.134 161 F HA -0.181 4.353 4.527 0.013 0.000 0.299 161 F C 2.381 178.093 175.800 -0.147 0.000 1.097 161 F CA 1.448 59.258 58.000 -0.317 0.000 1.264 161 F CB -1.350 37.634 39.000 -0.026 0.000 1.001 161 F HN -0.097 nan 8.300 nan 0.000 0.479 162 I N -0.403 120.253 120.570 0.144 0.000 2.142 162 I HA -0.278 3.900 4.170 0.014 0.000 0.240 162 I C 2.309 178.443 176.117 0.030 0.000 1.078 162 I CA 1.389 62.715 61.300 0.044 0.000 1.343 162 I CB -0.678 37.292 38.000 -0.049 0.000 1.046 162 I HN 0.110 nan 8.210 nan 0.000 0.405 163 E N 1.016 121.256 120.200 0.066 0.000 2.033 163 E HA -0.217 4.141 4.350 0.014 0.000 0.199 163 E C 2.216 178.846 176.600 0.050 0.000 1.011 163 E CA 1.910 58.359 56.400 0.082 0.000 0.815 163 E CB -0.174 29.613 29.700 0.146 0.000 0.755 163 E HN 0.345 nan 8.360 nan 0.000 0.451 164 S N 1.009 116.723 115.700 0.024 0.000 2.484 164 S HA -0.137 4.342 4.470 0.014 0.000 0.250 164 S C 1.307 175.862 174.600 -0.075 0.000 0.995 164 S CA 0.715 58.892 58.200 -0.038 0.000 0.967 164 S CB -0.196 62.872 63.200 -0.220 0.000 0.752 164 S HN 0.244 nan 8.310 nan 0.000 0.517 165 N N 0.429 119.087 118.700 -0.071 0.000 2.299 165 N HA 0.227 4.975 4.740 0.014 0.000 0.187 165 N C -0.029 175.468 175.510 -0.022 0.000 1.099 165 N CA 0.140 53.148 53.050 -0.071 0.000 0.867 165 N CB 0.293 38.724 38.487 -0.094 0.000 0.974 165 N HN 0.400 nan 8.380 nan 0.000 0.477 166 I N 2.861 123.433 120.570 0.003 0.000 2.379 166 I HA 0.012 4.190 4.170 0.014 0.000 0.290 166 I C 0.999 177.128 176.117 0.020 0.000 1.063 166 I CA -0.316 60.997 61.300 0.021 0.000 1.351 166 I CB 0.551 38.572 38.000 0.036 0.000 1.410 166 I HN 0.075 nan 8.210 nan 0.000 0.505 167 E N 0.000 120.210 120.200 0.017 0.000 2.725 167 E HA 0.000 4.358 4.350 0.014 0.000 0.291 167 E CA 0.000 56.410 56.400 0.016 0.000 0.976 167 E CB 0.000 29.707 29.700 0.012 0.000 0.812 167 E HN 0.000 nan 8.360 nan 0.000 0.440