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 2dc1_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLVGLIGYGA IGKFLAEWLE RNGFEIAAIL DVRGEHEKMV RGIDEFLQRE DATA SEQUENCE MDVAVEAASQ QAVKDYAEKI LKAGIDLIVL STGAFADRDF LSRVREVCRK DATA SEQUENCE TGRRVYIASG AIGGLDAIFS ASELIEEIVL TTRKNWRQFG RKGVIFEGSA DATA SEQUENCE SEAAQKFPKN LNVAATLSIA SGKDVKVRLV ADEVEENIHE ILVRGEFGEM DATA SEQUENCE EIRVRNRPMR ENPKTSYLAA LSVTRILRNL KEGLVV 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.367 176.300 0.112 0.000 1.140 1 M CA 0.000 55.306 55.300 0.010 0.000 0.988 1 M CB 0.000 32.653 32.600 0.089 0.000 1.302 2 L N 4.964 126.242 121.223 0.092 0.000 2.257 2 L HA 0.693 5.032 4.340 -0.001 0.000 0.290 2 L C -1.172 175.754 176.870 0.093 0.000 1.044 2 L CA -0.198 54.687 54.840 0.076 0.000 0.810 2 L CB 1.538 43.608 42.059 0.018 0.000 1.193 2 L HN 0.513 nan 8.230 nan 0.000 0.425 3 V N 3.778 123.757 119.914 0.108 0.000 2.487 3 V HA 0.713 4.832 4.120 -0.001 0.000 0.298 3 V C 0.492 176.625 176.094 0.064 0.000 1.028 3 V CA -0.742 61.613 62.300 0.092 0.000 0.860 3 V CB 1.603 33.486 31.823 0.101 0.000 0.991 3 V HN 0.816 nan 8.190 nan 0.000 0.427 4 G N 4.461 113.309 108.800 0.080 0.000 2.348 4 G HA2 0.679 4.638 3.960 -0.001 0.000 0.312 4 G HA3 0.679 4.638 3.960 -0.001 0.000 0.312 4 G C -0.948 174.163 174.900 0.351 0.000 1.126 4 G CA -0.518 44.683 45.100 0.168 0.000 0.865 4 G HN 0.588 nan 8.290 nan 0.000 0.474 5 L N 2.409 123.827 121.223 0.325 0.000 2.322 5 L HA 0.492 4.831 4.340 -0.001 0.000 0.281 5 L C -0.279 176.601 176.870 0.017 0.000 1.014 5 L CA -0.677 54.255 54.840 0.154 0.000 0.815 5 L CB 2.015 44.126 42.059 0.088 0.000 1.247 5 L HN 0.328 nan 8.230 nan 0.000 0.421 6 I N 3.090 123.600 120.570 -0.099 0.000 2.359 6 I HA 0.601 4.771 4.170 -0.001 0.000 0.284 6 I C 0.313 176.393 176.117 -0.062 0.000 1.018 6 I CA -0.433 60.723 61.300 -0.240 0.000 1.173 6 I CB 1.470 39.273 38.000 -0.329 0.000 1.326 6 I HN 0.784 nan 8.210 nan 0.000 0.462 7 G N 4.830 113.620 108.800 -0.016 0.000 3.438 7 G HA2 -0.191 3.768 3.960 -0.001 0.000 0.684 7 G HA3 -0.191 3.768 3.960 -0.001 0.000 0.684 7 G C -1.311 173.670 174.900 0.136 0.000 1.192 7 G CA -0.809 44.319 45.100 0.047 0.000 1.013 7 G HN 0.557 nan 8.290 nan 0.000 0.530 8 Y N 3.138 123.429 120.300 -0.016 0.000 2.557 8 Y HA 0.559 5.108 4.550 -0.001 0.000 0.352 8 Y C 1.001 176.909 175.900 0.013 0.000 0.918 8 Y CA 0.022 58.120 58.100 -0.003 0.000 1.232 8 Y CB 0.143 38.600 38.460 -0.006 0.000 1.235 8 Y HN 0.850 nan 8.280 nan 0.000 0.596 9 G N 0.162 108.918 108.800 -0.074 0.000 2.849 9 G HA2 0.418 4.378 3.960 -0.001 0.000 0.174 9 G HA3 0.418 4.378 3.960 -0.001 0.000 0.174 9 G C 1.078 175.896 174.900 -0.137 0.000 1.370 9 G CA -0.086 44.949 45.100 -0.108 0.000 1.040 9 G HN 0.392 nan 8.290 nan 0.000 0.582 10 A N -0.545 122.226 122.820 -0.082 0.000 1.873 10 A HA -0.087 4.233 4.320 -0.001 0.000 0.218 10 A C 2.388 179.974 177.584 0.003 0.000 1.193 10 A CA 1.919 53.922 52.037 -0.056 0.000 0.629 10 A CB -0.660 18.310 19.000 -0.050 0.000 0.826 10 A HN 0.467 nan 8.150 nan 0.000 0.447 11 I N -0.765 119.815 120.570 0.017 0.000 2.286 11 I HA -0.134 4.036 4.170 -0.001 0.000 0.245 11 I C 2.723 178.922 176.117 0.136 0.000 1.104 11 I CA 0.973 62.323 61.300 0.083 0.000 1.397 11 I CB -0.717 37.305 38.000 0.037 0.000 1.072 11 I HN 0.414 nan 8.210 nan 0.000 0.417 12 G N 1.023 109.860 108.800 0.061 0.000 2.418 12 G HA2 -0.232 3.727 3.960 -0.001 0.000 0.217 12 G HA3 -0.232 3.727 3.960 -0.001 0.000 0.217 12 G C 1.744 176.691 174.900 0.078 0.000 1.158 12 G CA 0.584 45.745 45.100 0.101 0.000 0.771 12 G HN 0.298 nan 8.290 nan 0.000 0.545 13 K N -0.574 119.722 120.400 -0.174 0.000 2.057 13 K HA -0.054 4.266 4.320 -0.001 0.000 0.207 13 K C 2.159 178.791 176.600 0.053 0.000 1.049 13 K CA 1.221 57.359 56.287 -0.249 0.000 0.931 13 K CB -0.319 31.956 32.500 -0.375 0.000 0.714 13 K HN 0.359 nan 8.250 nan 0.000 0.440 14 F N 1.856 121.808 119.950 0.004 0.000 2.075 14 F HA -0.174 4.353 4.527 -0.001 0.000 0.297 14 F C 1.756 177.646 175.800 0.149 0.000 1.113 14 F CA 1.342 59.395 58.000 0.088 0.000 1.218 14 F CB -0.313 38.748 39.000 0.103 0.000 0.984 14 F HN -0.117 nan 8.300 nan 0.000 0.472 15 L N 0.177 121.405 121.223 0.008 0.000 2.083 15 L HA -0.204 4.136 4.340 -0.001 0.000 0.209 15 L C 2.845 179.717 176.870 0.003 0.000 1.083 15 L CA 1.117 55.925 54.840 -0.053 0.000 0.752 15 L CB -1.231 40.876 42.059 0.081 0.000 0.899 15 L HN 0.325 nan 8.230 nan 0.000 0.433 16 A N -0.117 122.744 122.820 0.068 0.000 1.883 16 A HA -0.234 4.086 4.320 -0.001 0.000 0.217 16 A C 2.193 179.821 177.584 0.074 0.000 1.186 16 A CA 1.782 53.874 52.037 0.092 0.000 0.624 16 A CB -0.413 18.705 19.000 0.198 0.000 0.822 16 A HN 0.454 nan 8.150 nan 0.000 0.444 17 E N -1.987 118.233 120.200 0.034 0.000 2.107 17 E HA -0.202 4.147 4.350 -0.001 0.000 0.191 17 E C 1.796 178.356 176.600 -0.067 0.000 0.982 17 E CA 1.013 57.414 56.400 0.001 0.000 0.809 17 E CB -0.237 29.461 29.700 -0.004 0.000 0.756 17 E HN 0.847 nan 8.360 nan 0.000 0.459 18 W N 1.725 122.804 121.300 -0.369 0.000 2.338 18 W HA -0.188 4.471 4.660 -0.000 0.000 0.304 18 W C 1.783 178.204 176.519 -0.164 0.000 1.212 18 W CA 1.392 58.519 57.345 -0.362 0.000 1.264 18 W CB -0.219 28.858 29.460 -0.637 0.000 1.142 18 W HN -0.036 nan 8.180 nan 0.000 0.512 19 L N 0.262 121.516 121.223 0.051 0.000 2.017 19 L HA -0.234 4.105 4.340 -0.001 0.000 0.208 19 L C 2.401 179.272 176.870 0.002 0.000 1.073 19 L CA 2.008 56.858 54.840 0.017 0.000 0.745 19 L CB -1.017 41.096 42.059 0.091 0.000 0.894 19 L HN 0.007 nan 8.230 nan 0.000 0.432 20 E N -0.335 119.863 120.200 -0.003 0.000 2.153 20 E HA -0.246 4.103 4.350 -0.001 0.000 0.194 20 E C 2.234 178.792 176.600 -0.070 0.000 0.988 20 E CA 0.857 57.254 56.400 -0.004 0.000 0.811 20 E CB -0.134 29.582 29.700 0.026 0.000 0.746 20 E HN 0.334 nan 8.360 nan 0.000 0.466 21 R N 0.936 121.348 120.500 -0.147 0.000 2.153 21 R HA -0.018 4.321 4.340 -0.001 0.000 0.218 21 R C 0.456 176.594 176.300 -0.270 0.000 1.072 21 R CA 0.946 56.931 56.100 -0.192 0.000 0.990 21 R CB 0.183 30.357 30.300 -0.210 0.000 0.889 21 R HN 0.021 nan 8.270 nan 0.000 0.452 22 N N -0.507 117.961 118.700 -0.387 0.000 2.380 22 N HA 0.187 4.926 4.740 -0.001 0.000 0.255 22 N C -0.140 175.277 175.510 -0.154 0.000 1.158 22 N CA 0.605 53.435 53.050 -0.367 0.000 0.878 22 N CB 1.528 39.517 38.487 -0.830 0.000 1.138 22 N HN 0.365 nan 8.380 nan 0.000 0.509 23 G N -0.373 108.348 108.800 -0.131 0.000 2.168 23 G HA2 -0.321 3.639 3.960 -0.001 0.000 0.263 23 G HA3 -0.321 3.639 3.960 -0.001 0.000 0.263 23 G C -0.005 174.780 174.900 -0.191 0.000 0.977 23 G CA 0.063 45.066 45.100 -0.161 0.000 0.659 23 G HN 0.289 nan 8.290 nan 0.000 0.533 24 F N 0.446 120.322 119.950 -0.123 0.000 2.370 24 F HA 0.607 5.134 4.527 -0.001 0.000 0.324 24 F C 0.874 176.653 175.800 -0.035 0.000 1.116 24 F CA -0.454 57.513 58.000 -0.055 0.000 1.123 24 F CB 1.021 40.014 39.000 -0.012 0.000 1.238 24 F HN 0.078 nan 8.300 nan 0.000 0.536 25 E N 1.868 122.174 120.200 0.178 0.000 2.158 25 E HA 0.408 4.758 4.350 -0.001 0.000 0.271 25 E C -1.120 175.542 176.600 0.103 0.000 0.911 25 E CA -0.558 55.899 56.400 0.096 0.000 0.767 25 E CB 1.022 30.746 29.700 0.040 0.000 1.120 25 E HN 0.460 nan 8.360 nan 0.000 0.405 26 I N 4.401 125.017 120.570 0.076 0.000 2.337 26 I HA 0.104 4.273 4.170 -0.001 0.000 0.291 26 I C 1.092 177.219 176.117 0.017 0.000 1.046 26 I CA -0.064 61.266 61.300 0.049 0.000 1.324 26 I CB 1.349 39.369 38.000 0.033 0.000 1.409 26 I HN 0.709 nan 8.210 nan 0.000 0.494 27 A N 5.761 128.575 122.820 -0.010 0.000 1.897 27 A HA 0.467 4.787 4.320 -0.001 0.000 0.215 27 A C 0.999 178.534 177.584 -0.082 0.000 1.181 27 A CA 1.278 53.276 52.037 -0.065 0.000 0.620 27 A CB 0.049 18.972 19.000 -0.128 0.000 0.821 27 A HN 0.822 nan 8.150 nan 0.000 0.443 28 A N -1.827 120.957 122.820 -0.061 0.000 2.583 28 A HA 0.594 4.913 4.320 -0.001 0.000 0.292 28 A C -1.478 176.187 177.584 0.136 0.000 1.045 28 A CA -0.504 51.533 52.037 0.001 0.000 0.672 28 A CB 0.269 19.234 19.000 -0.058 0.000 1.283 28 A HN 0.318 nan 8.150 nan 0.000 0.419 29 I N 1.373 121.992 120.570 0.082 0.000 2.447 29 I HA 0.431 4.600 4.170 -0.001 0.000 0.287 29 I C -1.017 175.109 176.117 0.015 0.000 1.023 29 I CA -0.715 60.591 61.300 0.010 0.000 1.083 29 I CB 1.762 39.593 38.000 -0.281 0.000 1.245 29 I HN 0.594 nan 8.210 nan 0.000 0.434 30 L N 6.997 128.184 121.223 -0.060 0.000 2.282 30 L HA 0.698 5.037 4.340 -0.001 0.000 0.288 30 L C -0.991 175.814 176.870 -0.107 0.000 1.033 30 L CA 0.600 55.345 54.840 -0.159 0.000 0.807 30 L CB 1.040 42.786 42.059 -0.521 0.000 1.209 30 L HN 0.559 nan 8.230 nan 0.000 0.423 31 D N 2.208 122.584 120.400 -0.041 0.000 2.706 31 D HA 0.126 4.765 4.640 -0.001 0.000 0.227 31 D C 0.392 176.708 176.300 0.027 0.000 1.233 31 D CA 0.023 54.032 54.000 0.016 0.000 0.768 31 D CB 2.046 42.892 40.800 0.077 0.000 1.490 31 D HN 0.381 nan 8.370 nan 0.000 0.458 32 V N 0.537 120.473 119.914 0.037 0.000 2.871 32 V HA 0.326 4.446 4.120 -0.001 0.000 0.256 32 V C 0.939 177.056 176.094 0.037 0.000 1.082 32 V CA 0.798 63.118 62.300 0.033 0.000 1.105 32 V CB -0.221 31.620 31.823 0.029 0.000 0.713 32 V HN 0.319 nan 8.190 nan 0.000 0.473 33 R N -0.196 120.335 120.500 0.052 0.000 2.930 33 R HA 0.685 5.024 4.340 -0.001 0.000 0.257 33 R C 0.216 176.579 176.300 0.105 0.000 1.107 33 R CA -0.203 55.934 56.100 0.062 0.000 0.999 33 R CB 1.545 31.875 30.300 0.050 0.000 1.209 33 R HN 0.602 nan 8.270 nan 0.000 0.486 34 G N 1.020 109.890 108.800 0.117 0.000 2.730 34 G HA2 -0.148 3.812 3.960 -0.001 0.000 0.686 34 G HA3 -0.148 3.812 3.960 -0.001 0.000 0.686 34 G C -1.160 173.829 174.900 0.148 0.000 1.343 34 G CA -0.804 44.412 45.100 0.194 0.000 0.826 34 G HN 0.404 nan 8.290 nan 0.000 0.582 35 E N 0.701 121.005 120.200 0.173 0.000 2.266 35 E HA 0.745 5.094 4.350 -0.001 0.000 0.268 35 E C -0.306 176.344 176.600 0.083 0.000 0.879 35 E CA -0.702 55.752 56.400 0.090 0.000 0.762 35 E CB 2.309 32.050 29.700 0.068 0.000 1.199 35 E HN 0.746 nan 8.360 nan 0.000 0.422 36 H N 1.102 120.103 119.070 -0.115 0.000 3.043 36 H HA 0.024 4.579 4.556 -0.001 0.000 0.317 36 H C 0.244 175.507 175.328 -0.109 0.000 1.321 36 H CA -0.256 55.694 56.048 -0.164 0.000 1.243 36 H CB 1.767 31.272 29.762 -0.429 0.000 1.924 36 H HN 0.484 nan 8.280 nan 0.000 0.527 37 E N 1.702 121.759 120.200 -0.239 0.000 2.160 37 E HA -0.112 4.237 4.350 -0.001 0.000 0.195 37 E C 0.397 177.048 176.600 0.086 0.000 0.991 37 E CA 1.078 57.439 56.400 -0.065 0.000 0.810 37 E CB 0.362 29.982 29.700 -0.134 0.000 0.742 37 E HN 0.352 nan 8.360 nan 0.000 0.466 38 K N -0.093 120.473 120.400 0.277 0.000 2.399 38 K HA 0.117 4.436 4.320 -0.001 0.000 0.204 38 K C 0.605 177.227 176.600 0.036 0.000 1.023 38 K CA -0.416 55.940 56.287 0.115 0.000 1.127 38 K CB -0.034 32.514 32.500 0.082 0.000 0.856 38 K HN 0.078 nan 8.250 nan 0.000 0.514 39 M N 1.999 121.616 119.600 0.029 0.000 2.245 39 M HA 0.047 4.526 4.480 -0.001 0.000 0.344 39 M C -0.275 176.028 176.300 0.006 0.000 1.170 39 M CA -0.267 55.017 55.300 -0.027 0.000 1.135 39 M CB 0.620 33.198 32.600 -0.036 0.000 1.574 39 M HN -0.003 nan 8.290 nan 0.000 0.452 40 V N 3.393 123.314 119.914 0.013 0.000 3.114 40 V HA 0.699 4.818 4.120 -0.001 0.000 0.308 40 V C 0.079 176.180 176.094 0.012 0.000 1.168 40 V CA -0.914 61.403 62.300 0.027 0.000 1.015 40 V CB 2.172 34.034 31.823 0.065 0.000 1.050 40 V HN 0.851 nan 8.190 nan 0.000 0.433 41 R N 1.286 121.794 120.500 0.013 0.000 2.254 41 R HA 0.420 4.760 4.340 -0.001 0.000 0.193 41 R C 0.719 177.021 176.300 0.004 0.000 0.929 41 R CA 0.922 57.028 56.100 0.009 0.000 1.038 41 R CB 0.840 31.150 30.300 0.017 0.000 1.009 41 R HN 1.000 nan 8.270 nan 0.000 0.512 42 G N 0.115 108.918 108.800 0.004 0.000 2.481 42 G HA2 0.362 4.322 3.960 -0.001 0.000 0.315 42 G HA3 0.362 4.322 3.960 -0.001 0.000 0.315 42 G C 0.337 175.214 174.900 -0.038 0.000 1.231 42 G CA -0.631 44.468 45.100 -0.001 0.000 0.968 42 G HN -0.015 nan 8.290 nan 0.000 0.482 43 I N 0.272 120.780 120.570 -0.105 0.000 2.335 43 I HA -0.126 4.043 4.170 -0.001 0.000 0.251 43 I C 1.845 177.978 176.117 0.027 0.000 1.129 43 I CA 1.569 62.763 61.300 -0.177 0.000 1.402 43 I CB 0.039 37.899 38.000 -0.233 0.000 1.069 43 I HN 0.496 nan 8.210 nan 0.000 0.424 44 D N 0.410 120.833 120.400 0.038 0.000 2.117 44 D HA -0.184 4.456 4.640 -0.001 0.000 0.197 44 D C 2.022 178.350 176.300 0.047 0.000 0.987 44 D CA 1.416 55.444 54.000 0.047 0.000 0.829 44 D CB -0.099 40.724 40.800 0.039 0.000 0.961 44 D HN 0.555 nan 8.370 nan 0.000 0.460 45 E N 0.034 120.264 120.200 0.050 0.000 2.047 45 E HA -0.154 4.196 4.350 -0.001 0.000 0.191 45 E C 1.993 178.626 176.600 0.056 0.000 0.987 45 E CA 0.388 56.813 56.400 0.042 0.000 0.799 45 E CB -0.229 29.496 29.700 0.043 0.000 0.752 45 E HN 0.187 nan 8.360 nan 0.000 0.449 46 F N 1.675 121.580 119.950 -0.076 0.000 2.065 46 F HA -0.208 4.318 4.527 -0.001 0.000 0.298 46 F C 1.922 177.684 175.800 -0.063 0.000 1.112 46 F CA 1.452 59.399 58.000 -0.087 0.000 1.212 46 F CB -0.156 38.754 39.000 -0.149 0.000 0.975 46 F HN -0.084 nan 8.300 nan 0.000 0.476 47 L N 0.127 121.367 121.223 0.029 0.000 2.622 47 L HA -0.126 4.213 4.340 -0.001 0.000 0.233 47 L C 1.990 178.812 176.870 -0.079 0.000 1.156 47 L CA 0.298 55.108 54.840 -0.050 0.000 0.866 47 L CB -0.568 41.525 42.059 0.056 0.000 0.980 47 L HN 0.258 nan 8.230 nan 0.000 0.448 48 Q N -0.092 119.663 119.800 -0.074 0.000 2.331 48 Q HA 0.058 4.398 4.340 -0.001 0.000 0.203 48 Q C 0.575 176.522 176.000 -0.089 0.000 0.944 48 Q CA 0.535 56.302 55.803 -0.059 0.000 0.892 48 Q CB 0.241 28.958 28.738 -0.034 0.000 0.983 48 Q HN 0.337 nan 8.270 nan 0.000 0.482 49 R N 1.493 121.902 120.500 -0.152 0.000 2.441 49 R HA 0.172 4.512 4.340 -0.001 0.000 0.284 49 R C 0.164 176.367 176.300 -0.162 0.000 1.070 49 R CA -0.133 55.871 56.100 -0.161 0.000 1.047 49 R CB 0.498 30.664 30.300 -0.223 0.000 1.016 49 R HN 0.167 nan 8.270 nan 0.000 0.477 50 E N 3.709 123.844 120.200 -0.108 0.000 2.331 50 E HA 0.293 4.643 4.350 -0.001 0.000 0.272 50 E C -0.466 176.078 176.600 -0.093 0.000 1.036 50 E CA -0.254 56.096 56.400 -0.084 0.000 0.864 50 E CB 0.677 30.347 29.700 -0.050 0.000 1.035 50 E HN 0.494 nan 8.360 nan 0.000 0.408 51 M N 2.513 122.066 119.600 -0.079 0.000 2.471 51 M HA 0.357 4.836 4.480 -0.001 0.000 0.284 51 M C -1.048 175.247 176.300 -0.008 0.000 1.203 51 M CA -0.881 54.385 55.300 -0.057 0.000 0.915 51 M CB 1.923 34.454 32.600 -0.115 0.000 1.734 51 M HN 0.225 nan 8.290 nan 0.000 0.485 52 D N 0.852 121.266 120.400 0.024 0.000 2.194 52 D HA 0.126 4.766 4.640 -0.001 0.000 0.204 52 D C 0.290 176.632 176.300 0.070 0.000 0.964 52 D CA 1.249 55.278 54.000 0.049 0.000 0.846 52 D CB 1.006 41.845 40.800 0.064 0.000 0.962 52 D HN 0.362 nan 8.370 nan 0.000 0.490 53 V N -0.673 119.286 119.914 0.074 0.000 3.167 53 V HA 0.587 4.707 4.120 -0.001 0.000 0.293 53 V C -1.914 174.246 176.094 0.109 0.000 1.379 53 V CA -0.787 61.571 62.300 0.097 0.000 1.019 53 V CB 2.140 34.014 31.823 0.084 0.000 1.115 53 V HN 0.048 nan 8.190 nan 0.000 0.442 54 A N 4.416 127.327 122.820 0.152 0.000 2.342 54 A HA 0.892 5.212 4.320 -0.001 0.000 0.323 54 A C -1.169 176.515 177.584 0.167 0.000 1.125 54 A CA -0.562 51.608 52.037 0.221 0.000 0.785 54 A CB 1.878 21.078 19.000 0.332 0.000 1.221 54 A HN 1.192 nan 8.150 nan 0.000 0.463 55 V N 2.657 122.657 119.914 0.143 0.000 2.417 55 V HA 0.359 4.479 4.120 -0.001 0.000 0.291 55 V C -0.021 176.108 176.094 0.059 0.000 1.024 55 V CA -0.585 61.764 62.300 0.082 0.000 0.861 55 V CB 1.540 33.389 31.823 0.042 0.000 0.985 55 V HN 0.912 nan 8.190 nan 0.000 0.436 56 E N 4.394 124.626 120.200 0.053 0.000 2.081 56 E HA 0.588 4.937 4.350 -0.001 0.000 0.281 56 E C -0.435 176.173 176.600 0.014 0.000 0.986 56 E CA -0.452 55.966 56.400 0.030 0.000 0.796 56 E CB 1.607 31.334 29.700 0.045 0.000 1.085 56 E HN 0.758 nan 8.360 nan 0.000 0.398 57 A N 3.811 126.636 122.820 0.008 0.000 3.308 57 A HA 0.610 4.929 4.320 -0.001 0.000 0.275 57 A C 0.084 177.668 177.584 0.000 0.000 0.950 57 A CA 0.271 52.310 52.037 0.003 0.000 0.987 57 A CB 0.288 19.299 19.000 0.018 0.000 1.146 57 A HN 0.578 nan 8.150 nan 0.000 0.488 58 A N 0.167 122.982 122.820 -0.009 0.000 1.948 58 A HA 0.808 5.128 4.320 -0.001 0.000 0.197 58 A C 0.789 178.352 177.584 -0.034 0.000 1.911 58 A CA 1.082 53.113 52.037 -0.010 0.000 1.011 58 A CB 0.033 19.040 19.000 0.013 0.000 1.119 58 A HN 1.788 nan 8.150 nan 0.000 0.621 59 S N -2.224 113.442 115.700 -0.057 0.000 2.615 59 S HA 0.314 4.784 4.470 -0.001 0.000 0.268 59 S C -0.073 174.452 174.600 -0.126 0.000 1.146 59 S CA 0.026 58.175 58.200 -0.085 0.000 0.818 59 S CB 0.518 63.665 63.200 -0.087 0.000 1.111 59 S HN 0.283 nan 8.310 nan 0.000 0.465 60 Q N -0.043 119.672 119.800 -0.142 0.000 2.124 60 Q HA -0.175 4.165 4.340 -0.001 0.000 0.202 60 Q C 1.817 177.667 176.000 -0.251 0.000 0.977 60 Q CA 1.819 57.506 55.803 -0.193 0.000 0.850 60 Q CB -0.308 28.329 28.738 -0.169 0.000 0.901 60 Q HN 0.723 nan 8.270 nan 0.000 0.429 61 Q N 0.735 120.398 119.800 -0.230 0.000 2.124 61 Q HA -0.120 4.220 4.340 -0.001 0.000 0.202 61 Q C 1.847 177.632 176.000 -0.358 0.000 0.977 61 Q CA 1.683 57.318 55.803 -0.279 0.000 0.850 61 Q CB -0.360 28.245 28.738 -0.221 0.000 0.901 61 Q HN 0.382 nan 8.270 nan 0.000 0.429 62 A N -0.718 121.912 122.820 -0.318 0.000 1.902 62 A HA -0.142 4.177 4.320 -0.001 0.000 0.217 62 A C 2.233 179.613 177.584 -0.341 0.000 1.181 62 A CA 1.678 53.458 52.037 -0.428 0.000 0.623 62 A CB -0.810 18.120 19.000 -0.117 0.000 0.818 62 A HN 0.265 nan 8.150 nan 0.000 0.443 63 V N 0.170 119.959 119.914 -0.208 0.000 2.295 63 V HA -0.287 3.832 4.120 -0.001 0.000 0.246 63 V C 2.408 178.440 176.094 -0.103 0.000 1.049 63 V CA 2.384 64.623 62.300 -0.102 0.000 1.024 63 V CB -0.738 30.971 31.823 -0.190 0.000 0.648 63 V HN 0.549 nan 8.190 nan 0.000 0.447 64 K N -0.139 120.002 120.400 -0.431 0.000 2.148 64 K HA -0.159 4.160 4.320 -0.001 0.000 0.204 64 K C 1.829 178.233 176.600 -0.327 0.000 1.050 64 K CA 1.572 57.426 56.287 -0.722 0.000 0.942 64 K CB -0.234 31.763 32.500 -0.839 0.000 0.724 64 K HN 0.477 nan 8.250 nan 0.000 0.446 65 D N -0.565 119.608 120.400 -0.378 0.000 2.213 65 D HA -0.080 4.559 4.640 -0.001 0.000 0.205 65 D C 1.455 177.655 176.300 -0.167 0.000 0.961 65 D CA 1.233 55.010 54.000 -0.373 0.000 0.853 65 D CB 0.112 40.498 40.800 -0.690 0.000 0.967 65 D HN 0.249 nan 8.370 nan 0.000 0.496 66 Y N 0.441 120.749 120.300 0.013 0.000 2.558 66 Y HA 0.427 4.976 4.550 -0.001 0.000 0.273 66 Y C 2.256 178.215 175.900 0.098 0.000 1.100 66 Y CA -0.381 57.743 58.100 0.040 0.000 1.276 66 Y CB -0.920 37.532 38.460 -0.012 0.000 1.196 66 Y HN -0.151 nan 8.280 nan 0.000 0.527 67 A N 1.145 124.138 122.820 0.290 0.000 1.894 67 A HA -0.349 3.970 4.320 -0.001 0.000 0.220 67 A C 2.046 179.756 177.584 0.210 0.000 1.237 67 A CA 2.689 54.888 52.037 0.269 0.000 0.660 67 A CB -0.864 18.354 19.000 0.362 0.000 0.835 67 A HN 0.564 nan 8.150 nan 0.000 0.461 68 E N -0.648 119.677 120.200 0.208 0.000 2.072 68 E HA -0.179 4.170 4.350 -0.001 0.000 0.191 68 E C 2.158 178.834 176.600 0.127 0.000 0.985 68 E CA 1.332 57.816 56.400 0.141 0.000 0.801 68 E CB -0.172 29.611 29.700 0.139 0.000 0.750 68 E HN 0.641 nan 8.360 nan 0.000 0.452 69 K N 0.591 121.082 120.400 0.152 0.000 2.057 69 K HA -0.125 4.194 4.320 -0.001 0.000 0.207 69 K C 2.167 178.844 176.600 0.129 0.000 1.049 69 K CA 1.110 57.478 56.287 0.135 0.000 0.931 69 K CB -0.135 32.461 32.500 0.158 0.000 0.714 69 K HN 0.125 nan 8.250 nan 0.000 0.440 70 I N 1.138 121.802 120.570 0.158 0.000 2.226 70 I HA -0.285 3.884 4.170 -0.001 0.000 0.245 70 I C 2.189 178.376 176.117 0.116 0.000 1.100 70 I CA 1.207 62.600 61.300 0.156 0.000 1.374 70 I CB -0.270 37.847 38.000 0.196 0.000 1.057 70 I HN 0.107 nan 8.210 nan 0.000 0.413 71 L N 0.398 121.685 121.223 0.106 0.000 2.056 71 L HA -0.191 4.148 4.340 -0.001 0.000 0.207 71 L C 2.466 179.369 176.870 0.056 0.000 1.078 71 L CA 1.451 56.335 54.840 0.074 0.000 0.749 71 L CB -0.548 41.545 42.059 0.057 0.000 0.901 71 L HN 0.163 nan 8.230 nan 0.000 0.433 72 K N 0.116 120.552 120.400 0.060 0.000 2.283 72 K HA -0.060 4.259 4.320 -0.001 0.000 0.202 72 K C 1.907 178.533 176.600 0.043 0.000 1.048 72 K CA 1.023 57.338 56.287 0.046 0.000 0.948 72 K CB -0.107 32.424 32.500 0.050 0.000 0.742 72 K HN 0.260 nan 8.250 nan 0.000 0.458 73 A N 0.452 123.304 122.820 0.052 0.000 2.235 73 A HA 0.156 4.476 4.320 -0.001 0.000 0.208 73 A C 1.261 178.863 177.584 0.031 0.000 1.172 73 A CA 0.805 52.867 52.037 0.041 0.000 0.786 73 A CB -0.308 18.721 19.000 0.048 0.000 0.804 73 A HN 0.389 nan 8.150 nan 0.000 0.479 74 G N -1.053 107.768 108.800 0.036 0.000 2.132 74 G HA2 -0.196 3.764 3.960 -0.001 0.000 0.228 74 G HA3 -0.196 3.764 3.960 -0.001 0.000 0.228 74 G C -0.091 174.833 174.900 0.040 0.000 1.000 74 G CA 0.263 45.381 45.100 0.031 0.000 0.693 74 G HN 0.487 nan 8.290 nan 0.000 0.515 75 I N 0.745 121.348 120.570 0.056 0.000 2.433 75 I HA 0.356 4.526 4.170 -0.001 0.000 0.292 75 I C -0.489 175.688 176.117 0.100 0.000 1.001 75 I CA -1.094 60.250 61.300 0.072 0.000 1.119 75 I CB 1.564 39.608 38.000 0.073 0.000 1.289 75 I HN -0.121 nan 8.210 nan 0.000 0.438 76 D N 4.880 125.353 120.400 0.122 0.000 2.339 76 D HA 0.387 5.026 4.640 -0.001 0.000 0.245 76 D C -0.687 175.731 176.300 0.196 0.000 1.115 76 D CA -0.059 54.039 54.000 0.163 0.000 0.917 76 D CB 1.727 42.680 40.800 0.254 0.000 1.192 76 D HN 0.110 nan 8.370 nan 0.000 0.428 77 L N 2.155 123.502 121.223 0.206 0.000 2.356 77 L HA 0.455 4.794 4.340 -0.001 0.000 0.277 77 L C -1.011 176.019 176.870 0.266 0.000 0.996 77 L CA -0.445 54.523 54.840 0.213 0.000 0.822 77 L CB 1.333 43.501 42.059 0.183 0.000 1.256 77 L HN 0.302 nan 8.230 nan 0.000 0.413 78 I N 5.604 126.306 120.570 0.219 0.000 2.315 78 I HA 0.391 4.560 4.170 -0.001 0.000 0.291 78 I C -0.643 175.557 176.117 0.139 0.000 1.006 78 I CA -0.654 60.761 61.300 0.191 0.000 1.265 78 I CB 1.553 39.601 38.000 0.079 0.000 1.387 78 I HN 0.269 nan 8.210 nan 0.000 0.475 79 V N 7.533 127.537 119.914 0.150 0.000 2.513 79 V HA 0.314 4.434 4.120 -0.001 0.000 0.299 79 V C 0.550 176.681 176.094 0.061 0.000 1.035 79 V CA -0.293 62.073 62.300 0.110 0.000 0.889 79 V CB 2.179 34.110 31.823 0.179 0.000 0.988 79 V HN 0.710 nan 8.190 nan 0.000 0.440 80 L N 2.094 123.325 121.223 0.014 0.000 2.526 80 L HA 0.176 4.515 4.340 -0.001 0.000 0.210 80 L C 1.534 178.383 176.870 -0.034 0.000 1.048 80 L CA 0.415 55.248 54.840 -0.011 0.000 0.852 80 L CB 0.573 42.620 42.059 -0.020 0.000 1.128 80 L HN 0.634 nan 8.230 nan 0.000 0.482 81 S N 0.275 115.938 115.700 -0.062 0.000 3.456 81 S HA -0.025 4.444 4.470 -0.001 0.000 0.229 81 S C 1.551 176.058 174.600 -0.154 0.000 1.416 81 S CA 0.427 58.568 58.200 -0.098 0.000 1.197 81 S CB -0.351 62.783 63.200 -0.111 0.000 1.201 81 S HN 0.473 nan 8.310 nan 0.000 0.479 82 T N -0.993 113.507 114.554 -0.090 0.000 2.918 82 T HA -0.127 4.223 4.350 -0.001 0.000 0.271 82 T C 2.002 176.669 174.700 -0.055 0.000 1.104 82 T CA 1.241 63.313 62.100 -0.047 0.000 1.114 82 T CB -0.529 68.401 68.868 0.104 0.000 0.855 82 T HN 0.477 nan 8.240 nan 0.000 0.518 83 G N 1.127 109.886 108.800 -0.069 0.000 2.479 83 G HA2 0.027 3.986 3.960 -0.001 0.000 0.220 83 G HA3 0.027 3.986 3.960 -0.001 0.000 0.220 83 G C 1.825 176.683 174.900 -0.070 0.000 1.115 83 G CA 0.664 45.739 45.100 -0.041 0.000 0.757 83 G HN 0.769 nan 8.290 nan 0.000 0.560 84 A N 0.522 123.225 122.820 -0.196 0.000 1.978 84 A HA 0.086 4.405 4.320 -0.001 0.000 0.220 84 A C 1.858 179.428 177.584 -0.023 0.000 1.170 84 A CA 1.100 52.994 52.037 -0.239 0.000 0.636 84 A CB -0.456 18.294 19.000 -0.418 0.000 0.810 84 A HN 0.298 nan 8.150 nan 0.000 0.448 85 F N -0.190 119.861 119.950 0.168 0.000 2.802 85 F HA 0.227 4.753 4.527 -0.001 0.000 0.300 85 F C 2.362 178.224 175.800 0.104 0.000 1.168 85 F CA -0.286 57.820 58.000 0.176 0.000 1.433 85 F CB -0.743 38.304 39.000 0.079 0.000 1.115 85 F HN 0.254 nan 8.300 nan 0.000 0.582 86 A N -0.860 122.084 122.820 0.206 0.000 2.070 86 A HA -0.180 4.140 4.320 -0.001 0.000 0.220 86 A C 1.182 178.843 177.584 0.129 0.000 1.159 86 A CA 1.056 53.171 52.037 0.129 0.000 0.656 86 A CB -0.608 18.433 19.000 0.067 0.000 0.800 86 A HN 0.205 nan 8.150 nan 0.000 0.453 87 D N -0.409 120.090 120.400 0.165 0.000 2.352 87 D HA 0.224 4.864 4.640 -0.001 0.000 0.245 87 D C 0.969 177.390 176.300 0.201 0.000 1.224 87 D CA -0.255 53.841 54.000 0.159 0.000 0.879 87 D CB 0.613 41.509 40.800 0.160 0.000 1.057 87 D HN 0.157 nan 8.370 nan 0.000 0.491 88 R N 2.712 123.289 120.500 0.127 0.000 2.091 88 R HA -0.108 4.231 4.340 -0.001 0.000 0.238 88 R C 1.464 177.817 176.300 0.089 0.000 1.136 88 R CA 1.223 57.379 56.100 0.093 0.000 0.959 88 R CB -0.311 30.024 30.300 0.058 0.000 0.856 88 R HN 0.446 nan 8.270 nan 0.000 0.437 89 D N 0.017 120.479 120.400 0.104 0.000 2.117 89 D HA -0.176 4.463 4.640 -0.001 0.000 0.197 89 D C 1.721 178.104 176.300 0.137 0.000 0.987 89 D CA 1.123 55.181 54.000 0.096 0.000 0.829 89 D CB -0.310 40.546 40.800 0.093 0.000 0.961 89 D HN 0.208 nan 8.370 nan 0.000 0.460 90 F N 1.295 121.279 119.950 0.057 0.000 2.113 90 F HA -0.189 4.337 4.527 -0.001 0.000 0.297 90 F C 2.200 178.073 175.800 0.122 0.000 1.103 90 F CA 0.668 58.719 58.000 0.085 0.000 1.248 90 F CB -0.098 38.957 39.000 0.093 0.000 0.999 90 F HN -0.119 nan 8.300 nan 0.000 0.475 91 L N 0.159 121.393 121.223 0.017 0.000 2.042 91 L HA -0.212 4.128 4.340 -0.001 0.000 0.210 91 L C 2.589 179.308 176.870 -0.251 0.000 1.076 91 L CA 2.304 57.041 54.840 -0.172 0.000 0.749 91 L CB -1.377 40.648 42.059 -0.058 0.000 0.893 91 L HN 0.324 nan 8.230 nan 0.000 0.432 92 S N -0.779 114.844 115.700 -0.129 0.000 2.368 92 S HA -0.250 4.219 4.470 -0.001 0.000 0.225 92 S C 2.316 176.840 174.600 -0.127 0.000 1.030 92 S CA 1.397 59.530 58.200 -0.111 0.000 0.999 92 S CB -0.396 62.775 63.200 -0.048 0.000 0.844 92 S HN 0.577 nan 8.310 nan 0.000 0.459 93 R N 0.126 120.553 120.500 -0.121 0.000 2.091 93 R HA -0.055 4.285 4.340 -0.001 0.000 0.238 93 R C 2.087 178.284 176.300 -0.171 0.000 1.136 93 R CA 1.747 57.785 56.100 -0.104 0.000 0.959 93 R CB -0.444 29.834 30.300 -0.037 0.000 0.856 93 R HN 0.389 nan 8.270 nan 0.000 0.437 94 V N 0.842 120.561 119.914 -0.325 0.000 2.427 94 V HA -0.190 3.930 4.120 -0.001 0.000 0.248 94 V C 2.328 178.287 176.094 -0.225 0.000 1.051 94 V CA 1.794 63.906 62.300 -0.314 0.000 1.048 94 V CB -0.471 31.073 31.823 -0.465 0.000 0.666 94 V HN 0.373 nan 8.190 nan 0.000 0.456 95 R N -0.232 120.125 120.500 -0.238 0.000 2.115 95 R HA -0.165 4.175 4.340 -0.001 0.000 0.230 95 R C 2.311 178.536 176.300 -0.125 0.000 1.111 95 R CA 1.327 57.314 56.100 -0.189 0.000 0.976 95 R CB -0.191 29.997 30.300 -0.186 0.000 0.870 95 R HN 0.455 nan 8.270 nan 0.000 0.445 96 E N 0.673 120.809 120.200 -0.106 0.000 2.072 96 E HA -0.117 4.233 4.350 -0.001 0.000 0.191 96 E C 1.844 178.410 176.600 -0.056 0.000 0.985 96 E CA 1.052 57.411 56.400 -0.068 0.000 0.801 96 E CB -0.043 29.625 29.700 -0.053 0.000 0.750 96 E HN 0.005 nan 8.360 nan 0.000 0.452 97 V N -0.149 119.729 119.914 -0.060 0.000 2.343 97 V HA -0.342 3.778 4.120 -0.001 0.000 0.247 97 V C 2.525 178.596 176.094 -0.039 0.000 1.051 97 V CA 1.792 64.070 62.300 -0.038 0.000 1.036 97 V CB -0.584 31.221 31.823 -0.029 0.000 0.654 97 V HN 0.464 nan 8.190 nan 0.000 0.451 98 C N -0.525 118.738 119.300 -0.062 0.000 2.429 98 C HA -0.160 4.299 4.460 -0.001 0.000 0.277 98 C C 2.923 177.881 174.990 -0.053 0.000 1.262 98 C CA 1.388 60.368 59.018 -0.064 0.000 1.733 98 C CB -1.183 26.497 27.740 -0.100 0.000 2.010 98 C HN 0.549 nan 8.230 nan 0.000 0.483 99 R N 1.183 121.650 120.500 -0.055 0.000 2.080 99 R HA -0.174 4.166 4.340 -0.001 0.000 0.236 99 R C 2.123 178.406 176.300 -0.028 0.000 1.137 99 R CA 1.720 57.795 56.100 -0.042 0.000 0.943 99 R CB -0.222 30.053 30.300 -0.042 0.000 0.846 99 R HN 0.520 nan 8.270 nan 0.000 0.431 100 K N -0.772 119.613 120.400 -0.024 0.000 2.155 100 K HA -0.049 4.271 4.320 -0.001 0.000 0.203 100 K C 1.967 178.561 176.600 -0.009 0.000 1.052 100 K CA 1.700 57.978 56.287 -0.014 0.000 0.948 100 K CB 0.116 32.610 32.500 -0.010 0.000 0.728 100 K HN 0.414 nan 8.250 nan 0.000 0.448 101 T N -3.288 111.260 114.554 -0.010 0.000 3.054 101 T HA 0.132 4.482 4.350 -0.001 0.000 0.259 101 T C 1.473 176.171 174.700 -0.004 0.000 1.092 101 T CA 0.554 62.652 62.100 -0.003 0.000 1.121 101 T CB 0.349 69.219 68.868 0.003 0.000 0.912 101 T HN 0.300 nan 8.240 nan 0.000 0.489 102 G N 1.780 110.572 108.800 -0.013 0.000 2.143 102 G HA2 -0.227 3.732 3.960 -0.001 0.000 0.249 102 G HA3 -0.227 3.732 3.960 -0.001 0.000 0.249 102 G C 0.230 175.120 174.900 -0.016 0.000 0.981 102 G CA -0.181 44.911 45.100 -0.014 0.000 0.665 102 G HN 0.577 nan 8.290 nan 0.000 0.528 103 R N -0.121 120.367 120.500 -0.018 0.000 2.583 103 R HA 0.696 5.036 4.340 -0.001 0.000 0.268 103 R C 0.784 177.046 176.300 -0.064 0.000 1.101 103 R CA -0.222 55.868 56.100 -0.017 0.000 1.180 103 R CB 0.427 30.727 30.300 0.001 0.000 1.128 103 R HN 0.447 nan 8.270 nan 0.000 0.568 104 R N -0.339 120.110 120.500 -0.086 0.000 2.750 104 R HA 0.531 4.871 4.340 -0.001 0.000 0.281 104 R C -1.037 175.119 176.300 -0.241 0.000 0.972 104 R CA -0.911 55.046 56.100 -0.239 0.000 0.912 104 R CB 2.259 32.305 30.300 -0.424 0.000 1.187 104 R HN 0.199 nan 8.270 nan 0.000 0.464 105 V N 3.428 123.156 119.914 -0.310 0.000 2.376 105 V HA 0.323 4.442 4.120 -0.001 0.000 0.287 105 V C -1.224 174.721 176.094 -0.249 0.000 1.015 105 V CA -0.779 61.428 62.300 -0.156 0.000 0.834 105 V CB 1.048 32.823 31.823 -0.080 0.000 1.001 105 V HN 0.591 nan 8.190 nan 0.000 0.428 106 Y N 4.681 124.990 120.300 0.015 0.000 2.327 106 Y HA 0.525 5.075 4.550 -0.001 0.000 0.336 106 Y C 0.509 176.414 175.900 0.009 0.000 1.035 106 Y CA -0.620 57.476 58.100 -0.007 0.000 1.165 106 Y CB 1.080 39.538 38.460 -0.002 0.000 1.181 106 Y HN 0.451 nan 8.280 nan 0.000 0.494 107 I N 4.041 124.673 120.570 0.103 0.000 2.301 107 I HA 0.303 4.472 4.170 -0.001 0.000 0.292 107 I C 0.369 176.516 176.117 0.049 0.000 1.046 107 I CA -0.582 60.760 61.300 0.071 0.000 1.282 107 I CB 0.515 38.509 38.000 -0.010 0.000 1.409 107 I HN 0.712 nan 8.210 nan 0.000 0.484 108 A N 4.518 127.364 122.820 0.044 0.000 2.477 108 A HA 0.153 4.472 4.320 -0.001 0.000 0.246 108 A C 1.379 178.947 177.584 -0.025 0.000 1.078 108 A CA -0.002 52.033 52.037 -0.003 0.000 0.770 108 A CB 0.307 19.295 19.000 -0.020 0.000 1.011 108 A HN 0.883 nan 8.150 nan 0.000 0.494 109 S N 2.466 118.141 115.700 -0.042 0.000 2.500 109 S HA 0.250 4.720 4.470 -0.001 0.000 0.239 109 S C 1.451 176.014 174.600 -0.063 0.000 0.989 109 S CA 0.867 59.037 58.200 -0.050 0.000 0.951 109 S CB -1.200 61.970 63.200 -0.049 0.000 0.759 109 S HN 2.541 nan 8.310 nan 0.000 0.523 110 G N 1.972 110.731 108.800 -0.068 0.000 2.594 110 G HA2 -0.219 3.741 3.960 -0.001 0.000 0.297 110 G HA3 -0.219 3.741 3.960 -0.001 0.000 0.297 110 G C 0.804 175.656 174.900 -0.080 0.000 1.273 110 G CA 0.479 45.533 45.100 -0.076 0.000 0.974 110 G HN 1.475 nan 8.290 nan 0.000 0.552 111 A N 0.114 122.888 122.820 -0.077 0.000 2.276 111 A HA 0.566 4.886 4.320 -0.001 0.000 0.212 111 A C 1.141 178.715 177.584 -0.015 0.000 1.230 111 A CA 1.475 53.495 52.037 -0.029 0.000 0.844 111 A CB -0.938 18.091 19.000 0.049 0.000 0.860 111 A HN 1.689 nan 8.150 nan 0.000 0.486 112 I N -6.111 114.421 120.570 -0.063 0.000 3.264 112 I HA 0.905 5.075 4.170 -0.001 0.000 0.315 112 I C 0.069 176.167 176.117 -0.031 0.000 1.154 112 I CA -1.199 60.079 61.300 -0.037 0.000 0.962 112 I CB 1.842 39.797 38.000 -0.076 0.000 1.265 112 I HN -0.032 nan 8.210 nan 0.000 0.463 113 G N -0.463 108.330 108.800 -0.012 0.000 2.569 113 G HA2 0.580 4.539 3.960 -0.001 0.000 0.300 113 G HA3 0.580 4.539 3.960 -0.001 0.000 0.300 113 G C 0.271 175.170 174.900 -0.001 0.000 1.269 113 G CA -0.641 44.453 45.100 -0.010 0.000 0.959 113 G HN 1.701 nan 8.290 nan 0.000 0.478 114 G N -0.945 107.855 108.800 0.001 0.000 2.176 114 G HA2 -0.248 3.712 3.960 -0.001 0.000 0.232 114 G HA3 -0.248 3.712 3.960 -0.001 0.000 0.232 114 G C 1.299 176.202 174.900 0.006 0.000 0.986 114 G CA 0.472 45.577 45.100 0.007 0.000 0.643 114 G HN 0.684 nan 8.290 nan 0.000 0.522 115 L N 1.041 122.265 121.223 0.002 0.000 2.131 115 L HA -0.034 4.305 4.340 -0.001 0.000 0.210 115 L C 2.849 179.746 176.870 0.045 0.000 1.092 115 L CA 2.135 56.981 54.840 0.010 0.000 0.759 115 L CB -0.412 41.638 42.059 -0.015 0.000 0.903 115 L HN 0.524 nan 8.230 nan 0.000 0.435 116 D N 0.224 120.646 120.400 0.037 0.000 2.084 116 D HA -0.217 4.423 4.640 -0.001 0.000 0.194 116 D C 2.077 178.400 176.300 0.039 0.000 0.990 116 D CA 1.421 55.457 54.000 0.060 0.000 0.826 116 D CB -0.434 40.388 40.800 0.037 0.000 0.971 116 D HN 0.234 nan 8.370 nan 0.000 0.453 117 A N 0.536 123.353 122.820 -0.006 0.000 1.898 117 A HA -0.046 4.274 4.320 -0.001 0.000 0.216 117 A C 2.481 179.983 177.584 -0.136 0.000 1.181 117 A CA 1.169 53.164 52.037 -0.070 0.000 0.620 117 A CB -0.885 18.079 19.000 -0.059 0.000 0.819 117 A HN 0.280 nan 8.150 nan 0.000 0.442 118 I N -1.835 118.691 120.570 -0.074 0.000 2.208 118 I HA -0.241 3.928 4.170 -0.001 0.000 0.245 118 I C 2.362 178.469 176.117 -0.017 0.000 1.097 118 I CA 1.595 62.847 61.300 -0.079 0.000 1.363 118 I CB -0.342 37.657 38.000 -0.003 0.000 1.051 118 I HN 0.419 nan 8.210 nan 0.000 0.413 119 F N 1.548 121.435 119.950 -0.106 0.000 2.186 119 F HA -0.161 4.366 4.527 -0.001 0.000 0.299 119 F C 2.662 178.401 175.800 -0.101 0.000 1.090 119 F CA 1.288 59.236 58.000 -0.086 0.000 1.307 119 F CB -0.499 38.465 39.000 -0.059 0.000 1.019 119 F HN -0.073 nan 8.300 nan 0.000 0.489 120 S N 0.271 115.873 115.700 -0.164 0.000 2.359 120 S HA -0.162 4.307 4.470 -0.001 0.000 0.224 120 S C 2.018 176.438 174.600 -0.299 0.000 1.035 120 S CA 1.317 59.363 58.200 -0.257 0.000 1.018 120 S CB -0.781 62.327 63.200 -0.153 0.000 0.876 120 S HN 0.446 nan 8.310 nan 0.000 0.448 121 A N 1.221 123.837 122.820 -0.340 0.000 2.345 121 A HA 0.279 4.599 4.320 -0.001 0.000 0.225 121 A C 1.964 179.394 177.584 -0.256 0.000 1.243 121 A CA 0.691 52.493 52.037 -0.392 0.000 0.875 121 A CB -0.522 17.916 19.000 -0.936 0.000 0.929 121 A HN 0.498 nan 8.150 nan 0.000 0.502 122 S N 0.977 116.554 115.700 -0.206 0.000 2.380 122 S HA -0.310 4.160 4.470 -0.001 0.000 0.229 122 S C 1.455 176.022 174.600 -0.055 0.000 1.043 122 S CA 1.775 59.918 58.200 -0.095 0.000 1.038 122 S CB -0.632 62.530 63.200 -0.064 0.000 0.872 122 S HN 0.699 nan 8.310 nan 0.000 0.456 123 E N 1.086 121.235 120.200 -0.085 0.000 2.209 123 E HA -0.005 4.345 4.350 -0.001 0.000 0.196 123 E C 1.283 177.888 176.600 0.009 0.000 0.993 123 E CA 1.080 57.456 56.400 -0.041 0.000 0.819 123 E CB -0.297 29.366 29.700 -0.061 0.000 0.745 123 E HN 0.582 nan 8.360 nan 0.000 0.477 124 L N 1.070 122.317 121.223 0.040 0.000 2.910 124 L HA 0.287 4.627 4.340 -0.001 0.000 0.252 124 L C 0.186 177.189 176.870 0.222 0.000 1.195 124 L CA -0.381 54.536 54.840 0.128 0.000 1.003 124 L CB 0.453 42.624 42.059 0.187 0.000 1.328 124 L HN -0.006 nan 8.230 nan 0.000 0.540 125 I N 0.609 121.276 120.570 0.161 0.000 2.416 125 I HA 0.052 4.222 4.170 -0.001 0.000 0.288 125 I C 1.046 177.242 176.117 0.132 0.000 1.051 125 I CA 0.027 61.452 61.300 0.208 0.000 1.375 125 I CB 1.333 39.413 38.000 0.133 0.000 1.407 125 I HN 0.165 nan 8.210 nan 0.000 0.516 126 E N 4.197 124.470 120.200 0.122 0.000 2.372 126 E HA 0.151 4.500 4.350 -0.001 0.000 0.201 126 E C 0.033 176.669 176.600 0.060 0.000 0.938 126 E CA 0.433 56.873 56.400 0.067 0.000 0.944 126 E CB 0.805 30.527 29.700 0.037 0.000 0.937 126 E HN 0.612 nan 8.360 nan 0.000 0.495 127 E N 0.249 120.494 120.200 0.075 0.000 2.321 127 E HA 0.490 4.839 4.350 -0.001 0.000 0.278 127 E C -1.609 175.041 176.600 0.083 0.000 0.902 127 E CA -0.383 56.055 56.400 0.063 0.000 0.758 127 E CB 1.959 31.684 29.700 0.041 0.000 1.213 127 E HN -0.022 nan 8.360 nan 0.000 0.426 128 I N 4.087 124.701 120.570 0.073 0.000 2.610 128 I HA 0.464 4.634 4.170 -0.001 0.000 0.289 128 I C -1.968 174.188 176.117 0.066 0.000 1.163 128 I CA -0.671 60.676 61.300 0.077 0.000 1.044 128 I CB 1.603 39.651 38.000 0.080 0.000 1.251 128 I HN 0.336 nan 8.210 nan 0.000 0.424 129 V N 7.256 127.207 119.914 0.063 0.000 2.789 129 V HA 0.535 4.655 4.120 -0.001 0.000 0.311 129 V C -0.950 175.181 176.094 0.062 0.000 1.073 129 V CA -0.687 61.650 62.300 0.060 0.000 0.921 129 V CB 2.044 33.897 31.823 0.050 0.000 1.009 129 V HN 0.600 nan 8.190 nan 0.000 0.426 130 L N 3.438 124.702 121.223 0.069 0.000 2.341 130 L HA 0.864 5.204 4.340 -0.001 0.000 0.278 130 L C -0.252 176.669 176.870 0.084 0.000 1.005 130 L CA 0.475 55.361 54.840 0.075 0.000 0.818 130 L CB 2.218 44.319 42.059 0.070 0.000 1.259 130 L HN 0.732 nan 8.230 nan 0.000 0.418 131 T N 3.243 117.847 114.554 0.084 0.000 2.847 131 T HA 0.522 4.871 4.350 -0.001 0.000 0.291 131 T C -0.542 174.206 174.700 0.080 0.000 0.998 131 T CA -0.353 61.787 62.100 0.068 0.000 0.967 131 T CB 1.151 70.043 68.868 0.041 0.000 0.954 131 T HN 0.672 nan 8.240 nan 0.000 0.441 132 T N 3.785 118.381 114.554 0.071 0.000 2.797 132 T HA 0.553 4.902 4.350 -0.001 0.000 0.279 132 T C -0.227 174.446 174.700 -0.045 0.000 0.991 132 T CA -0.730 61.393 62.100 0.039 0.000 0.979 132 T CB 1.221 70.165 68.868 0.127 0.000 0.943 132 T HN 0.388 nan 8.240 nan 0.000 0.444 133 R N 3.094 123.534 120.500 -0.099 0.000 2.476 133 R HA 0.491 4.831 4.340 -0.001 0.000 0.305 133 R C -0.760 175.498 176.300 -0.069 0.000 0.965 133 R CA -0.721 55.337 56.100 -0.071 0.000 0.867 133 R CB 0.590 30.860 30.300 -0.049 0.000 1.176 133 R HN 0.697 nan 8.270 nan 0.000 0.447 134 K N 2.255 122.656 120.400 0.001 0.000 2.495 134 K HA 0.233 4.552 4.320 -0.001 0.000 0.268 134 K C -0.948 175.738 176.600 0.143 0.000 1.008 134 K CA -1.020 55.302 56.287 0.058 0.000 0.882 134 K CB 0.978 33.541 32.500 0.104 0.000 1.443 134 K HN 0.390 nan 8.250 nan 0.000 0.447 135 N N 1.945 120.708 118.700 0.105 0.000 2.359 135 N HA -0.083 4.657 4.740 -0.001 0.000 0.261 135 N C 1.090 176.701 175.510 0.170 0.000 1.267 135 N CA 0.114 53.216 53.050 0.086 0.000 0.864 135 N CB 0.358 38.807 38.487 -0.063 0.000 1.063 135 N HN 0.752 nan 8.380 nan 0.000 0.474 136 W N 5.896 127.296 121.300 0.166 0.000 2.374 136 W HA -0.104 4.556 4.660 -0.001 0.000 0.288 136 W C 1.244 177.895 176.519 0.219 0.000 1.218 136 W CA 0.068 57.559 57.345 0.243 0.000 1.245 136 W CB -0.730 28.801 29.460 0.117 0.000 1.126 136 W HN 0.574 nan 8.180 nan 0.000 0.545 137 R N 1.524 121.388 120.500 -1.060 0.000 2.140 137 R HA -0.285 4.054 4.340 -0.001 0.000 0.250 137 R C 2.564 178.629 176.300 -0.392 0.000 1.150 137 R CA 3.212 58.700 56.100 -1.019 0.000 0.966 137 R CB -0.865 28.869 30.300 -0.943 0.000 0.869 137 R HN 0.528 nan 8.270 nan 0.000 0.445 138 Q N -0.403 119.204 119.800 -0.322 0.000 2.119 138 Q HA -0.144 4.196 4.340 -0.001 0.000 0.201 138 Q C 1.544 177.353 176.000 -0.318 0.000 0.972 138 Q CA 1.546 57.131 55.803 -0.364 0.000 0.847 138 Q CB -0.341 28.074 28.738 -0.538 0.000 0.903 138 Q HN 0.365 nan 8.270 nan 0.000 0.433 139 F N 0.939 120.904 119.950 0.024 0.000 2.710 139 F HA 0.289 4.815 4.527 -0.001 0.000 0.298 139 F C 1.707 177.598 175.800 0.151 0.000 1.137 139 F CA 0.594 58.660 58.000 0.109 0.000 1.444 139 F CB -0.019 39.066 39.000 0.141 0.000 1.111 139 F HN 0.306 nan 8.300 nan 0.000 0.580 140 G N 1.071 110.052 108.800 0.301 0.000 2.180 140 G HA2 -0.331 3.628 3.960 -0.001 0.000 0.263 140 G HA3 -0.331 3.628 3.960 -0.001 0.000 0.263 140 G C 0.288 175.460 174.900 0.452 0.000 0.989 140 G CA 0.350 45.653 45.100 0.338 0.000 0.692 140 G HN 0.437 nan 8.290 nan 0.000 0.526 141 R N -1.202 119.604 120.500 0.510 0.000 2.663 141 R HA 0.534 4.874 4.340 -0.001 0.000 0.267 141 R C -0.582 175.888 176.300 0.283 0.000 1.038 141 R CA -1.023 55.264 56.100 0.313 0.000 0.886 141 R CB 1.457 31.878 30.300 0.201 0.000 1.249 141 R HN 0.154 nan 8.270 nan 0.000 0.463 142 K N 0.448 120.887 120.400 0.064 0.000 2.185 142 K HA 0.781 5.100 4.320 -0.001 0.000 0.240 142 K C 0.090 176.673 176.600 -0.029 0.000 0.983 142 K CA -0.337 55.952 56.287 0.002 0.000 0.873 142 K CB 1.813 34.203 32.500 -0.183 0.000 1.118 142 K HN 0.799 nan 8.250 nan 0.000 0.441 143 G N -0.556 108.216 108.800 -0.045 0.000 2.483 143 G HA2 -0.186 3.774 3.960 -0.001 0.000 0.521 143 G HA3 -0.186 3.774 3.960 -0.001 0.000 0.521 143 G C -1.050 173.810 174.900 -0.067 0.000 1.278 143 G CA -0.989 44.080 45.100 -0.051 0.000 0.965 143 G HN 0.350 nan 8.290 nan 0.000 0.504 144 V N 1.855 121.738 119.914 -0.052 0.000 2.446 144 V HA 0.162 4.282 4.120 -0.001 0.000 0.276 144 V C 1.647 177.721 176.094 -0.033 0.000 1.030 144 V CA -0.010 62.259 62.300 -0.051 0.000 1.033 144 V CB 0.842 32.641 31.823 -0.040 0.000 0.993 144 V HN 0.586 nan 8.190 nan 0.000 0.477 145 I N 4.582 125.116 120.570 -0.060 0.000 2.585 145 I HA 0.206 4.375 4.170 -0.001 0.000 0.254 145 I C 0.385 176.656 176.117 0.258 0.000 1.129 145 I CA 1.392 62.706 61.300 0.023 0.000 1.455 145 I CB -0.313 37.549 38.000 -0.230 0.000 1.111 145 I HN 0.596 nan 8.210 nan 0.000 0.433 146 F N 0.389 120.365 119.950 0.044 0.000 2.665 146 F HA 0.517 5.044 4.527 -0.001 0.000 0.308 146 F C -1.236 174.599 175.800 0.059 0.000 1.112 146 F CA -0.888 57.188 58.000 0.126 0.000 0.972 146 F CB 1.549 40.746 39.000 0.328 0.000 1.295 146 F HN -0.082 nan 8.300 nan 0.000 0.440 147 E N 3.587 123.221 120.200 -0.943 0.000 2.334 147 E HA 0.648 4.998 4.350 -0.001 0.000 0.280 147 E C -0.712 175.364 176.600 -0.872 0.000 0.899 147 E CA -0.106 55.936 56.400 -0.596 0.000 0.813 147 E CB 1.443 30.976 29.700 -0.277 0.000 1.318 147 E HN 1.160 nan 8.360 nan 0.000 0.399 148 G N 1.666 110.164 108.800 -0.503 0.000 2.356 148 G HA2 0.302 4.262 3.960 -0.001 0.000 0.281 148 G HA3 0.302 4.262 3.960 -0.001 0.000 0.281 148 G C -0.860 174.171 174.900 0.219 0.000 1.246 148 G CA -0.209 44.789 45.100 -0.169 0.000 0.889 148 G HN 0.782 nan 8.290 nan 0.000 0.486 149 S N -0.161 115.699 115.700 0.266 0.000 2.617 149 S HA 0.602 5.072 4.470 -0.001 0.000 0.269 149 S C 1.680 176.439 174.600 0.265 0.000 1.292 149 S CA 0.844 59.178 58.200 0.223 0.000 1.010 149 S CB 1.551 64.840 63.200 0.148 0.000 0.944 149 S HN 2.030 nan 8.310 nan 0.000 0.536 150 A N 2.144 125.063 122.820 0.164 0.000 1.933 150 A HA -0.054 4.265 4.320 -0.001 0.000 0.218 150 A C 2.422 180.051 177.584 0.074 0.000 1.175 150 A CA 1.938 54.038 52.037 0.106 0.000 0.628 150 A CB -1.655 17.392 19.000 0.078 0.000 0.814 150 A HN 1.291 nan 8.150 nan 0.000 0.444 151 S N -0.161 115.591 115.700 0.086 0.000 2.368 151 S HA -0.224 4.245 4.470 -0.001 0.000 0.225 151 S C 1.898 176.536 174.600 0.064 0.000 1.030 151 S CA 1.377 59.618 58.200 0.068 0.000 0.999 151 S CB -0.492 62.749 63.200 0.069 0.000 0.844 151 S HN 0.720 nan 8.310 nan 0.000 0.459 152 E N 1.889 122.160 120.200 0.118 0.000 2.072 152 E HA -0.098 4.252 4.350 -0.001 0.000 0.191 152 E C 2.174 178.783 176.600 0.015 0.000 0.985 152 E CA 0.933 57.423 56.400 0.151 0.000 0.801 152 E CB -0.484 29.408 29.700 0.321 0.000 0.750 152 E HN 0.630 nan 8.360 nan 0.000 0.452 153 A N 1.366 124.099 122.820 -0.145 0.000 1.902 153 A HA -0.120 4.200 4.320 -0.001 0.000 0.217 153 A C 2.429 179.911 177.584 -0.170 0.000 1.181 153 A CA 1.847 53.538 52.037 -0.578 0.000 0.623 153 A CB -0.831 17.856 19.000 -0.521 0.000 0.818 153 A HN 0.425 nan 8.150 nan 0.000 0.443 154 A N -0.762 122.019 122.820 -0.065 0.000 1.978 154 A HA -0.228 4.092 4.320 -0.001 0.000 0.220 154 A C 2.106 179.670 177.584 -0.034 0.000 1.170 154 A CA 1.726 53.752 52.037 -0.017 0.000 0.636 154 A CB -0.516 18.487 19.000 0.004 0.000 0.810 154 A HN 0.693 nan 8.150 nan 0.000 0.448 155 Q N -0.560 119.209 119.800 -0.051 0.000 2.079 155 Q HA -0.086 4.253 4.340 -0.001 0.000 0.200 155 Q C 1.617 177.542 176.000 -0.125 0.000 0.974 155 Q CA 1.476 57.243 55.803 -0.060 0.000 0.840 155 Q CB -0.124 28.598 28.738 -0.028 0.000 0.898 155 Q HN 0.598 nan 8.270 nan 0.000 0.430 156 K N -0.545 119.722 120.400 -0.222 0.000 2.426 156 K HA 0.073 4.392 4.320 -0.001 0.000 0.193 156 K C -0.426 175.722 176.600 -0.753 0.000 1.028 156 K CA 0.189 56.204 56.287 -0.453 0.000 1.047 156 K CB 0.616 32.803 32.500 -0.520 0.000 0.821 156 K HN 0.034 nan 8.250 nan 0.000 0.513 157 F N 1.786 121.667 119.950 -0.115 0.000 2.710 157 F HA 0.238 4.764 4.527 -0.001 0.000 0.345 157 F C -2.352 173.400 175.800 -0.080 0.000 1.362 157 F CA -2.803 55.145 58.000 -0.088 0.000 1.175 157 F CB 0.851 39.786 39.000 -0.108 0.000 1.561 157 F HN -0.143 nan 8.300 nan 0.000 0.593 158 P HA 0.010 nan 4.420 nan 0.000 0.272 158 P C 0.242 177.547 177.300 0.008 0.000 1.240 158 P CA -0.069 63.032 63.100 0.001 0.000 0.791 158 P CB 0.788 32.466 31.700 -0.036 0.000 0.978 159 K N -1.074 119.308 120.400 -0.030 0.000 2.960 159 K HA -0.227 4.092 4.320 -0.001 0.000 0.259 159 K C -0.612 175.972 176.600 -0.027 0.000 1.025 159 K CA 1.267 57.528 56.287 -0.044 0.000 0.756 159 K CB -2.178 30.290 32.500 -0.053 0.000 1.221 159 K HN 0.486 nan 8.250 nan 0.000 0.483 160 N N -0.108 118.590 118.700 -0.005 0.000 3.243 160 N HA 0.434 5.174 4.740 -0.001 0.000 0.280 160 N C 0.026 175.530 175.510 -0.010 0.000 1.545 160 N CA -0.321 52.725 53.050 -0.008 0.000 0.854 160 N CB 0.760 39.251 38.487 0.006 0.000 1.612 160 N HN 0.138 nan 8.380 nan 0.000 0.577 161 L N 0.813 122.020 121.223 -0.027 0.000 3.597 161 L HA -0.232 4.108 4.340 -0.001 0.000 0.440 161 L C 0.750 177.602 176.870 -0.030 0.000 1.277 161 L CA -0.023 54.797 54.840 -0.033 0.000 0.852 161 L CB -1.434 40.599 42.059 -0.044 0.000 1.708 161 L HN 0.531 nan 8.230 nan 0.000 0.885 162 N N -0.146 118.531 118.700 -0.038 0.000 2.270 162 N HA -0.064 4.676 4.740 -0.001 0.000 0.181 162 N C 1.702 177.183 175.510 -0.048 0.000 1.016 162 N CA 1.389 54.416 53.050 -0.038 0.000 0.870 162 N CB 0.177 38.638 38.487 -0.044 0.000 0.979 162 N HN 0.367 nan 8.380 nan 0.000 0.431 163 V N 2.106 121.963 119.914 -0.095 0.000 2.287 163 V HA -0.249 3.871 4.120 -0.001 0.000 0.248 163 V C 2.549 178.596 176.094 -0.077 0.000 1.053 163 V CA 1.950 64.165 62.300 -0.142 0.000 1.027 163 V CB -0.906 30.720 31.823 -0.330 0.000 0.646 163 V HN 0.288 nan 8.190 nan 0.000 0.447 164 A N -0.241 122.551 122.820 -0.047 0.000 1.902 164 A HA -0.127 4.192 4.320 -0.001 0.000 0.217 164 A C 2.418 180.009 177.584 0.012 0.000 1.181 164 A CA 2.147 54.181 52.037 -0.005 0.000 0.623 164 A CB -0.751 18.254 19.000 0.010 0.000 0.818 164 A HN 0.588 nan 8.150 nan 0.000 0.443 165 A N -1.077 121.751 122.820 0.014 0.000 1.877 165 A HA -0.078 4.242 4.320 -0.001 0.000 0.216 165 A C 2.313 179.924 177.584 0.045 0.000 1.186 165 A CA 2.272 54.334 52.037 0.043 0.000 0.620 165 A CB -1.276 17.758 19.000 0.056 0.000 0.822 165 A HN 0.420 nan 8.150 nan 0.000 0.443 166 T N 0.509 115.076 114.554 0.023 0.000 2.746 166 T HA -0.077 4.272 4.350 -0.001 0.000 0.267 166 T C 1.786 176.482 174.700 -0.006 0.000 1.039 166 T CA 1.456 63.560 62.100 0.007 0.000 1.142 166 T CB -0.374 68.484 68.868 -0.017 0.000 0.866 166 T HN 0.356 nan 8.240 nan 0.000 0.444 167 L N 0.741 121.962 121.223 -0.003 0.000 2.141 167 L HA -0.078 4.261 4.340 -0.001 0.000 0.209 167 L C 2.806 179.693 176.870 0.028 0.000 1.094 167 L CA 0.886 55.731 54.840 0.009 0.000 0.763 167 L CB -0.481 41.583 42.059 0.009 0.000 0.908 167 L HN 0.231 nan 8.230 nan 0.000 0.437 168 S N -0.020 115.700 115.700 0.032 0.000 2.368 168 S HA -0.070 4.400 4.470 -0.001 0.000 0.224 168 S C 1.947 176.569 174.600 0.037 0.000 1.029 168 S CA 1.057 59.282 58.200 0.042 0.000 0.988 168 S CB -0.148 63.081 63.200 0.049 0.000 0.838 168 S HN 0.293 nan 8.310 nan 0.000 0.462 169 I N 1.623 122.206 120.570 0.021 0.000 2.252 169 I HA -0.161 4.009 4.170 -0.001 0.000 0.245 169 I C 2.701 178.817 176.117 -0.000 0.000 1.102 169 I CA 1.049 62.345 61.300 -0.008 0.000 1.385 169 I CB -0.477 37.495 38.000 -0.047 0.000 1.064 169 I HN 0.260 nan 8.210 nan 0.000 0.414 170 A N 0.760 123.580 122.820 -0.001 0.000 1.898 170 A HA -0.201 4.118 4.320 -0.001 0.000 0.216 170 A C 2.486 180.190 177.584 0.200 0.000 1.181 170 A CA 2.184 54.264 52.037 0.072 0.000 0.620 170 A CB -0.736 18.283 19.000 0.031 0.000 0.819 170 A HN 0.510 nan 8.150 nan 0.000 0.442 171 S N -2.099 113.663 115.700 0.105 0.000 2.446 171 S HA 0.339 4.808 4.470 -0.001 0.000 0.225 171 S C 1.576 176.221 174.600 0.074 0.000 1.016 171 S CA 1.233 59.483 58.200 0.083 0.000 0.943 171 S CB -0.359 62.878 63.200 0.061 0.000 0.786 171 S HN 1.969 nan 8.310 nan 0.000 0.508 172 G N 1.043 109.886 108.800 0.072 0.000 2.148 172 G HA2 -0.196 3.763 3.960 -0.001 0.000 0.254 172 G HA3 -0.196 3.763 3.960 -0.001 0.000 0.254 172 G C -0.077 174.852 174.900 0.047 0.000 0.981 172 G CA 0.446 45.580 45.100 0.057 0.000 0.670 172 G HN 0.541 nan 8.290 nan 0.000 0.528 173 K N 0.035 120.465 120.400 0.051 0.000 2.340 173 K HA 0.466 4.786 4.320 -0.001 0.000 0.244 173 K C -1.022 175.610 176.600 0.053 0.000 0.973 173 K CA -1.010 55.307 56.287 0.050 0.000 0.828 173 K CB 1.498 34.030 32.500 0.055 0.000 1.226 173 K HN 0.034 nan 8.250 nan 0.000 0.437 174 D N 1.884 122.316 120.400 0.054 0.000 2.517 174 D HA 0.095 4.734 4.640 -0.001 0.000 0.220 174 D C -0.317 176.024 176.300 0.069 0.000 1.158 174 D CA -0.346 53.691 54.000 0.062 0.000 0.992 174 D CB -0.161 40.676 40.800 0.062 0.000 1.058 174 D HN 0.125 nan 8.370 nan 0.000 0.516 175 V N 3.788 123.743 119.914 0.069 0.000 2.790 175 V HA -0.170 3.950 4.120 -0.001 0.000 0.304 175 V C 1.143 177.292 176.094 0.091 0.000 1.142 175 V CA 0.488 62.831 62.300 0.073 0.000 1.282 175 V CB 0.016 31.878 31.823 0.065 0.000 0.877 175 V HN 0.347 nan 8.190 nan 0.000 0.504 176 K N 3.754 124.205 120.400 0.085 0.000 2.339 176 K HA 0.497 4.816 4.320 -0.001 0.000 0.286 176 K C -0.702 175.967 176.600 0.116 0.000 1.050 176 K CA -0.321 56.023 56.287 0.095 0.000 0.956 176 K CB 1.191 33.729 32.500 0.063 0.000 0.990 176 K HN 0.493 nan 8.250 nan 0.000 0.475 177 V N 3.501 123.523 119.914 0.179 0.000 2.604 177 V HA 0.439 4.558 4.120 -0.001 0.000 0.305 177 V C -0.366 175.863 176.094 0.225 0.000 1.043 177 V CA -0.958 61.468 62.300 0.210 0.000 0.888 177 V CB 1.759 33.737 31.823 0.258 0.000 0.995 177 V HN 0.716 nan 8.190 nan 0.000 0.429 178 R N 3.586 124.178 120.500 0.153 0.000 2.473 178 R HA 0.590 4.929 4.340 -0.001 0.000 0.303 178 R C -1.961 174.391 176.300 0.086 0.000 1.002 178 R CA -0.688 55.474 56.100 0.103 0.000 0.884 178 R CB 1.499 31.821 30.300 0.036 0.000 1.173 178 R HN 0.619 nan 8.270 nan 0.000 0.464 179 L N 5.470 126.750 121.223 0.096 0.000 2.282 179 L HA 0.471 4.810 4.340 -0.001 0.000 0.288 179 L C -1.303 175.492 176.870 -0.124 0.000 1.033 179 L CA -0.388 54.431 54.840 -0.035 0.000 0.807 179 L CB 1.811 43.798 42.059 -0.119 0.000 1.209 179 L HN 0.352 nan 8.230 nan 0.000 0.423 180 V N 4.685 124.508 119.914 -0.151 0.000 2.540 180 V HA 0.781 4.900 4.120 -0.001 0.000 0.302 180 V C 0.017 175.987 176.094 -0.207 0.000 1.035 180 V CA -0.633 61.572 62.300 -0.158 0.000 0.873 180 V CB 1.559 33.337 31.823 -0.076 0.000 0.992 180 V HN 0.922 nan 8.190 nan 0.000 0.428 181 A N 3.286 125.973 122.820 -0.222 0.000 2.260 181 A HA 0.754 5.073 4.320 -0.001 0.000 0.314 181 A C -0.565 177.062 177.584 0.073 0.000 1.257 181 A CA -0.209 51.776 52.037 -0.087 0.000 0.871 181 A CB 0.629 19.575 19.000 -0.090 0.000 1.166 181 A HN 0.801 nan 8.150 nan 0.000 0.522 182 D N 0.574 121.071 120.400 0.161 0.000 2.610 182 D HA 0.234 4.874 4.640 -0.001 0.000 0.271 182 D C -0.727 175.749 176.300 0.295 0.000 1.174 182 D CA -0.384 53.704 54.000 0.146 0.000 0.949 182 D CB 1.507 42.344 40.800 0.060 0.000 1.430 182 D HN 0.394 nan 8.370 nan 0.000 0.467 183 E N 1.088 121.413 120.200 0.208 0.000 2.148 183 E HA 0.206 4.556 4.350 -0.001 0.000 0.308 183 E C -0.229 176.464 176.600 0.155 0.000 1.278 183 E CA -0.106 56.451 56.400 0.263 0.000 1.368 183 E CB -0.025 29.759 29.700 0.141 0.000 1.229 183 E HN 0.229 nan 8.360 nan 0.000 0.494 184 V N -1.551 118.447 119.914 0.140 0.000 2.715 184 V HA 0.379 4.498 4.120 -0.001 0.000 0.310 184 V C 0.874 176.996 176.094 0.047 0.000 1.054 184 V CA -0.794 61.547 62.300 0.069 0.000 0.928 184 V CB 2.608 34.455 31.823 0.041 0.000 1.007 184 V HN 0.094 nan 8.190 nan 0.000 0.437 185 E N 1.167 121.381 120.200 0.023 0.000 2.476 185 E HA 0.206 4.555 4.350 -0.001 0.000 0.199 185 E C 0.172 176.766 176.600 -0.010 0.000 1.021 185 E CA 0.206 56.608 56.400 0.004 0.000 0.907 185 E CB 0.619 30.322 29.700 0.005 0.000 0.974 185 E HN 0.936 nan 8.360 nan 0.000 0.489 186 E N 0.249 120.443 120.200 -0.010 0.000 2.299 186 E HA 0.342 4.691 4.350 -0.001 0.000 0.265 186 E C -0.776 175.798 176.600 -0.044 0.000 0.911 186 E CA -0.904 55.483 56.400 -0.022 0.000 0.789 186 E CB 1.019 30.709 29.700 -0.016 0.000 1.246 186 E HN -0.098 nan 8.360 nan 0.000 0.427 187 N N 1.760 120.421 118.700 -0.065 0.000 2.439 187 N HA 0.308 5.047 4.740 -0.001 0.000 0.249 187 N C -0.901 174.470 175.510 -0.232 0.000 1.003 187 N CA -0.078 52.887 53.050 -0.141 0.000 0.942 187 N CB 0.545 38.969 38.487 -0.104 0.000 1.115 187 N HN 0.353 nan 8.380 nan 0.000 0.505 188 I N 2.771 123.170 120.570 -0.285 0.000 2.354 188 I HA 0.243 4.413 4.170 -0.001 0.000 0.292 188 I C -0.110 175.777 176.117 -0.384 0.000 0.989 188 I CA -0.607 60.548 61.300 -0.243 0.000 1.188 188 I CB 0.968 38.903 38.000 -0.108 0.000 1.342 188 I HN 0.242 nan 8.210 nan 0.000 0.457 189 H N 5.391 124.465 119.070 0.007 0.000 2.589 189 H HA 0.510 5.065 4.556 -0.001 0.000 0.351 189 H C -0.995 174.340 175.328 0.011 0.000 1.074 189 H CA -0.648 55.405 56.048 0.008 0.000 1.203 189 H CB 2.019 31.783 29.762 0.004 0.000 1.558 189 H HN 0.575 nan 8.280 nan 0.000 0.522 190 E N 3.451 123.729 120.200 0.130 0.000 2.234 190 E HA 0.474 4.824 4.350 -0.001 0.000 0.266 190 E C -0.499 176.148 176.600 0.078 0.000 0.877 190 E CA -0.554 55.896 56.400 0.082 0.000 0.758 190 E CB 2.654 32.385 29.700 0.051 0.000 1.170 190 E HN 0.410 nan 8.360 nan 0.000 0.415 191 I N 3.371 123.981 120.570 0.067 0.000 2.498 191 I HA 0.391 4.561 4.170 -0.001 0.000 0.290 191 I C -0.797 175.357 176.117 0.062 0.000 1.032 191 I CA -0.773 60.564 61.300 0.062 0.000 1.073 191 I CB 1.435 39.467 38.000 0.054 0.000 1.251 191 I HN 0.279 nan 8.210 nan 0.000 0.426 192 L N 6.577 127.838 121.223 0.064 0.000 2.362 192 L HA 0.728 5.068 4.340 -0.001 0.000 0.275 192 L C -0.968 175.955 176.870 0.088 0.000 0.998 192 L CA -0.879 54.001 54.840 0.067 0.000 0.820 192 L CB 2.070 44.159 42.059 0.050 0.000 1.270 192 L HN 0.264 nan 8.230 nan 0.000 0.415 193 V N 3.140 123.128 119.914 0.123 0.000 2.709 193 V HA 0.602 4.722 4.120 -0.001 0.000 0.308 193 V C -0.423 175.791 176.094 0.200 0.000 1.062 193 V CA -0.707 61.708 62.300 0.190 0.000 0.901 193 V CB 2.276 34.254 31.823 0.258 0.000 1.003 193 V HN 0.715 nan 8.190 nan 0.000 0.425 194 R N 1.732 122.317 120.500 0.142 0.000 2.673 194 R HA 0.864 5.204 4.340 -0.001 0.000 0.281 194 R C -0.147 176.133 176.300 -0.033 0.000 0.991 194 R CA -0.514 55.557 56.100 -0.048 0.000 0.896 194 R CB 2.631 32.900 30.300 -0.052 0.000 1.201 194 R HN 1.035 nan 8.270 nan 0.000 0.457 195 G N 0.594 109.194 108.800 -0.333 0.000 2.427 195 G HA2 0.085 4.045 3.960 -0.001 0.000 0.306 195 G HA3 0.085 4.045 3.960 -0.001 0.000 0.306 195 G C -0.571 174.180 174.900 -0.248 0.000 1.280 195 G CA -0.628 44.397 45.100 -0.125 0.000 0.837 195 G HN 0.417 nan 8.290 nan 0.000 0.482 196 E N -0.276 119.909 120.200 -0.025 0.000 2.409 196 E HA 0.043 4.392 4.350 -0.001 0.000 0.198 196 E C 1.768 178.358 176.600 -0.017 0.000 1.024 196 E CA 1.348 57.734 56.400 -0.024 0.000 0.861 196 E CB -0.262 29.460 29.700 0.037 0.000 0.788 196 E HN 0.473 nan 8.360 nan 0.000 0.521 197 F N -2.305 117.640 119.950 -0.007 0.000 2.664 197 F HA 0.433 4.960 4.527 -0.000 0.000 0.296 197 F C 1.174 176.972 175.800 -0.003 0.000 1.125 197 F CA 0.457 58.453 58.000 -0.008 0.000 1.444 197 F CB 0.092 39.086 39.000 -0.010 0.000 1.114 197 F HN -0.023 nan 8.300 nan 0.000 0.576 198 G N 0.397 108.627 108.800 -0.949 0.000 2.250 198 G HA2 0.084 4.043 3.960 -0.001 0.000 0.189 198 G HA3 0.084 4.043 3.960 -0.001 0.000 0.189 198 G C -1.398 172.941 174.900 -0.936 0.000 1.298 198 G CA -0.429 44.281 45.100 -0.650 0.000 1.246 198 G HN 0.402 nan 8.290 nan 0.000 0.513 199 E N -0.365 119.580 120.200 -0.424 0.000 2.408 199 E HA 0.683 5.033 4.350 -0.001 0.000 0.275 199 E C -0.196 176.457 176.600 0.088 0.000 0.935 199 E CA -0.757 55.527 56.400 -0.194 0.000 0.775 199 E CB 2.364 31.998 29.700 -0.109 0.000 1.277 199 E HN 0.980 nan 8.360 nan 0.000 0.455 200 M N -0.245 119.461 119.600 0.177 0.000 2.413 200 M HA 0.570 5.050 4.480 -0.001 0.000 0.287 200 M C -1.661 174.708 176.300 0.116 0.000 1.186 200 M CA -0.737 54.665 55.300 0.170 0.000 0.927 200 M CB 2.756 35.496 32.600 0.234 0.000 1.715 200 M HN 0.485 nan 8.290 nan 0.000 0.478 201 E N 3.267 123.515 120.200 0.080 0.000 2.234 201 E HA 0.745 5.095 4.350 -0.001 0.000 0.266 201 E C -2.058 174.574 176.600 0.055 0.000 0.877 201 E CA -0.717 55.720 56.400 0.062 0.000 0.758 201 E CB 2.233 31.960 29.700 0.046 0.000 1.170 201 E HN 0.857 nan 8.360 nan 0.000 0.415 202 I N 3.816 124.418 120.570 0.053 0.000 2.498 202 I HA 0.490 4.659 4.170 -0.001 0.000 0.290 202 I C -0.391 175.756 176.117 0.049 0.000 1.032 202 I CA -0.743 60.585 61.300 0.047 0.000 1.073 202 I CB 1.933 39.959 38.000 0.044 0.000 1.251 202 I HN 0.401 nan 8.210 nan 0.000 0.426 203 R N 5.087 125.613 120.500 0.044 0.000 2.502 203 R HA 0.733 5.073 4.340 -0.001 0.000 0.300 203 R C -1.569 174.757 176.300 0.043 0.000 0.984 203 R CA -0.782 55.345 56.100 0.045 0.000 0.882 203 R CB 2.732 33.052 30.300 0.032 0.000 1.180 203 R HN 0.303 nan 8.270 nan 0.000 0.444 204 V N 3.187 123.136 119.914 0.058 0.000 2.531 204 V HA 0.441 4.561 4.120 -0.001 0.000 0.301 204 V C -0.327 175.786 176.094 0.032 0.000 1.034 204 V CA -0.828 61.504 62.300 0.053 0.000 0.865 204 V CB 2.037 33.909 31.823 0.083 0.000 0.995 204 V HN 0.613 nan 8.190 nan 0.000 0.424 205 R N 3.577 124.087 120.500 0.017 0.000 2.287 205 R HA 0.436 4.776 4.340 -0.001 0.000 0.316 205 R C -0.328 175.975 176.300 0.005 0.000 1.050 205 R CA -0.206 55.892 56.100 -0.002 0.000 0.983 205 R CB 0.524 30.824 30.300 0.000 0.000 1.140 205 R HN 0.830 nan 8.270 nan 0.000 0.528 206 N N 1.775 120.475 118.700 0.001 0.000 2.479 206 N HA 0.171 4.911 4.740 -0.001 0.000 0.285 206 N C -0.700 174.819 175.510 0.015 0.000 1.075 206 N CA -0.621 52.440 53.050 0.018 0.000 0.967 206 N CB 1.315 39.824 38.487 0.036 0.000 1.137 206 N HN 0.245 nan 8.380 nan 0.000 0.472 207 R N 2.660 123.183 120.500 0.039 0.000 2.340 207 R HA 0.266 4.606 4.340 -0.001 0.000 0.300 207 R C -2.498 173.813 176.300 0.019 0.000 1.069 207 R CA -1.360 54.756 56.100 0.027 0.000 0.984 207 R CB 0.504 30.832 30.300 0.046 0.000 1.003 207 R HN 0.330 nan 8.270 nan 0.000 0.459 208 P HA 0.082 nan 4.420 nan 0.000 0.277 208 P C -0.532 176.722 177.300 -0.076 0.000 1.240 208 P CA -0.016 63.063 63.100 -0.035 0.000 0.798 208 P CB 0.788 32.460 31.700 -0.047 0.000 0.979 209 M N 2.304 121.856 119.600 -0.080 0.000 2.211 209 M HA 0.214 4.694 4.480 -0.001 0.000 0.356 209 M C 1.714 177.942 176.300 -0.119 0.000 1.216 209 M CA 0.085 55.301 55.300 -0.140 0.000 1.134 209 M CB 0.719 33.260 32.600 -0.099 0.000 1.564 209 M HN 0.350 nan 8.290 nan 0.000 0.463 210 R N 1.225 121.643 120.500 -0.137 0.000 2.094 210 R HA -0.163 4.176 4.340 -0.001 0.000 0.239 210 R C 1.598 177.848 176.300 -0.083 0.000 1.137 210 R CA 1.558 57.597 56.100 -0.102 0.000 0.943 210 R CB -0.178 30.063 30.300 -0.097 0.000 0.850 210 R HN 0.678 nan 8.270 nan 0.000 0.433 211 E N 0.162 120.314 120.200 -0.081 0.000 2.267 211 E HA -0.146 4.204 4.350 -0.001 0.000 0.197 211 E C 0.094 176.652 176.600 -0.070 0.000 0.998 211 E CA 0.785 57.142 56.400 -0.072 0.000 0.830 211 E CB -0.121 29.535 29.700 -0.074 0.000 0.751 211 E HN 0.154 nan 8.360 nan 0.000 0.491 212 N N -0.969 117.688 118.700 -0.072 0.000 2.793 212 N HA 0.105 4.844 4.740 -0.001 0.000 0.251 212 N C -2.560 172.907 175.510 -0.072 0.000 1.308 212 N CA -1.415 51.592 53.050 -0.071 0.000 0.781 212 N CB 1.250 39.699 38.487 -0.064 0.000 1.439 212 N HN -0.318 nan 8.380 nan 0.000 0.562 213 P HA -0.117 nan 4.420 nan 0.000 0.222 213 P C 0.635 177.892 177.300 -0.072 0.000 1.142 213 P CA 1.224 64.277 63.100 -0.078 0.000 0.788 213 P CB 0.349 31.994 31.700 -0.092 0.000 0.767 214 K N -1.637 118.716 120.400 -0.079 0.000 2.217 214 K HA 0.025 4.345 4.320 -0.001 0.000 0.202 214 K C 0.510 177.087 176.600 -0.038 0.000 1.051 214 K CA 0.815 57.058 56.287 -0.073 0.000 0.952 214 K CB -0.348 32.094 32.500 -0.097 0.000 0.736 214 K HN 0.142 nan 8.250 nan 0.000 0.453 215 T N 1.307 115.839 114.554 -0.036 0.000 2.799 215 T HA 0.183 4.532 4.350 -0.001 0.000 0.286 215 T C -0.205 174.493 174.700 -0.004 0.000 0.973 215 T CA -0.365 61.724 62.100 -0.018 0.000 1.035 215 T CB 1.653 70.504 68.868 -0.028 0.000 0.932 215 T HN -0.079 nan 8.240 nan 0.000 0.469 216 S N 2.410 118.122 115.700 0.020 0.000 2.548 216 S HA 0.116 4.585 4.470 -0.001 0.000 0.277 216 S C 0.623 175.247 174.600 0.040 0.000 1.315 216 S CA -0.604 57.617 58.200 0.035 0.000 1.050 216 S CB 0.320 63.555 63.200 0.059 0.000 0.918 216 S HN 0.712 nan 8.310 nan 0.000 0.497 217 Y N 3.464 123.691 120.300 -0.122 0.000 2.207 217 Y HA -0.154 4.396 4.550 -0.001 0.000 0.287 217 Y C 1.788 177.552 175.900 -0.226 0.000 1.156 217 Y CA 1.376 59.355 58.100 -0.202 0.000 1.182 217 Y CB -0.575 37.775 38.460 -0.183 0.000 0.979 217 Y HN 0.632 nan 8.280 nan 0.000 0.521 218 L N 0.690 121.810 121.223 -0.171 0.000 2.127 218 L HA -0.139 4.201 4.340 -0.001 0.000 0.211 218 L C 2.386 179.120 176.870 -0.226 0.000 1.089 218 L CA 2.095 56.784 54.840 -0.252 0.000 0.757 218 L CB -1.216 40.770 42.059 -0.121 0.000 0.899 218 L HN 0.221 nan 8.230 nan 0.000 0.434 219 A N -0.627 122.106 122.820 -0.145 0.000 1.933 219 A HA -0.088 4.232 4.320 -0.001 0.000 0.218 219 A C 2.448 179.936 177.584 -0.160 0.000 1.175 219 A CA 1.723 53.687 52.037 -0.121 0.000 0.628 219 A CB -1.031 17.928 19.000 -0.069 0.000 0.814 219 A HN 0.574 nan 8.150 nan 0.000 0.444 220 A N -0.296 122.393 122.820 -0.219 0.000 1.897 220 A HA 0.055 4.374 4.320 -0.001 0.000 0.215 220 A C 2.119 179.512 177.584 -0.318 0.000 1.181 220 A CA 1.290 53.184 52.037 -0.239 0.000 0.620 220 A CB -0.544 18.235 19.000 -0.369 0.000 0.821 220 A HN 0.457 nan 8.150 nan 0.000 0.443 221 L N 0.666 121.591 121.223 -0.496 0.000 2.131 221 L HA -0.184 4.156 4.340 -0.001 0.000 0.210 221 L C 2.973 179.654 176.870 -0.315 0.000 1.092 221 L CA 1.488 56.058 54.840 -0.450 0.000 0.759 221 L CB -0.589 41.153 42.059 -0.529 0.000 0.903 221 L HN 0.623 nan 8.230 nan 0.000 0.435 222 S N -0.568 114.985 115.700 -0.245 0.000 2.400 222 S HA -0.149 4.320 4.470 -0.001 0.000 0.232 222 S C 1.877 176.367 174.600 -0.184 0.000 1.025 222 S CA 1.274 59.367 58.200 -0.178 0.000 0.993 222 S CB -0.764 62.358 63.200 -0.130 0.000 0.808 222 S HN 0.200 nan 8.310 nan 0.000 0.478 223 V N 2.873 122.665 119.914 -0.204 0.000 2.427 223 V HA -0.129 3.990 4.120 -0.001 0.000 0.248 223 V C 3.185 179.079 176.094 -0.334 0.000 1.051 223 V CA 1.980 64.154 62.300 -0.210 0.000 1.048 223 V CB -1.555 30.170 31.823 -0.164 0.000 0.666 223 V HN 0.898 nan 8.190 nan 0.000 0.456 224 T N -0.449 113.798 114.554 -0.512 0.000 2.915 224 T HA -0.262 4.087 4.350 -0.001 0.000 0.269 224 T C 1.922 176.395 174.700 -0.379 0.000 1.071 224 T CA 1.553 63.159 62.100 -0.823 0.000 1.132 224 T CB -0.387 67.652 68.868 -1.383 0.000 0.878 224 T HN 0.534 nan 8.240 nan 0.000 0.479 225 R N 1.027 121.382 120.500 -0.242 0.000 2.073 225 R HA 0.025 4.364 4.340 -0.001 0.000 0.234 225 R C 2.410 178.651 176.300 -0.098 0.000 1.134 225 R CA 1.626 57.656 56.100 -0.116 0.000 0.952 225 R CB -0.568 29.674 30.300 -0.096 0.000 0.850 225 R HN 0.484 nan 8.270 nan 0.000 0.433 226 I N 1.058 121.542 120.570 -0.144 0.000 2.179 226 I HA -0.289 3.880 4.170 -0.001 0.000 0.242 226 I C 2.342 178.361 176.117 -0.163 0.000 1.088 226 I CA 1.223 62.419 61.300 -0.174 0.000 1.357 226 I CB -0.311 37.560 38.000 -0.215 0.000 1.051 226 I HN 0.251 nan 8.210 nan 0.000 0.409 227 L N 0.220 121.352 121.223 -0.152 0.000 2.042 227 L HA -0.219 4.120 4.340 -0.001 0.000 0.210 227 L C 2.795 179.763 176.870 0.163 0.000 1.076 227 L CA 1.501 56.307 54.840 -0.056 0.000 0.749 227 L CB -0.597 41.325 42.059 -0.228 0.000 0.893 227 L HN 0.187 nan 8.230 nan 0.000 0.432 228 R N -0.280 120.322 120.500 0.171 0.000 2.075 228 R HA -0.119 4.221 4.340 -0.001 0.000 0.232 228 R C 2.112 178.495 176.300 0.138 0.000 1.126 228 R CA 1.266 57.519 56.100 0.255 0.000 0.963 228 R CB -0.320 30.117 30.300 0.228 0.000 0.858 228 R HN 0.376 nan 8.270 nan 0.000 0.435 229 N N 0.780 119.513 118.700 0.055 0.000 2.223 229 N HA -0.123 4.617 4.740 -0.001 0.000 0.185 229 N C 1.743 177.267 175.510 0.024 0.000 1.016 229 N CA 1.054 54.120 53.050 0.027 0.000 0.863 229 N CB -0.088 38.393 38.487 -0.010 0.000 0.983 229 N HN 0.210 nan 8.380 nan 0.000 0.429 230 L N 0.483 121.712 121.223 0.010 0.000 2.109 230 L HA -0.064 4.275 4.340 -0.001 0.000 0.207 230 L C 2.345 179.252 176.870 0.062 0.000 1.086 230 L CA 1.003 55.853 54.840 0.017 0.000 0.760 230 L CB -0.177 41.877 42.059 -0.009 0.000 0.910 230 L HN 0.125 nan 8.230 nan 0.000 0.437 231 K N -0.480 119.981 120.400 0.103 0.000 2.211 231 K HA -0.011 4.309 4.320 -0.001 0.000 0.201 231 K C 0.579 177.203 176.600 0.040 0.000 1.052 231 K CA 0.436 56.765 56.287 0.069 0.000 0.973 231 K CB 0.482 33.034 32.500 0.085 0.000 0.766 231 K HN 0.104 nan 8.250 nan 0.000 0.466 232 E N -0.981 119.253 120.200 0.056 0.000 2.292 232 E HA 0.132 4.482 4.350 -0.001 0.000 0.258 232 E C 0.901 177.521 176.600 0.033 0.000 1.115 232 E CA -0.077 56.347 56.400 0.040 0.000 0.929 232 E CB 0.923 30.655 29.700 0.053 0.000 1.161 232 E HN 0.235 nan 8.360 nan 0.000 0.453 233 G N 0.202 109.017 108.800 0.026 0.000 2.425 233 G HA2 -0.051 3.908 3.960 -0.001 0.000 0.213 233 G HA3 -0.051 3.908 3.960 -0.001 0.000 0.213 233 G C 0.327 175.244 174.900 0.027 0.000 1.201 233 G CA 0.081 45.195 45.100 0.024 0.000 0.799 233 G HN 0.215 nan 8.290 nan 0.000 0.534 234 L N 1.225 122.465 121.223 0.028 0.000 2.360 234 L HA 0.391 4.730 4.340 -0.001 0.000 0.276 234 L C -0.230 176.661 176.870 0.034 0.000 1.121 234 L CA 0.048 54.906 54.840 0.029 0.000 0.845 234 L CB 1.794 43.869 42.059 0.027 0.000 1.143 234 L HN -0.094 nan 8.230 nan 0.000 0.452 235 V N 5.251 125.185 119.914 0.034 0.000 2.417 235 V HA 0.636 4.755 4.120 -0.001 0.000 0.291 235 V C -0.061 176.053 176.094 0.034 0.000 1.024 235 V CA -0.566 61.756 62.300 0.036 0.000 0.861 235 V CB 1.812 33.660 31.823 0.042 0.000 0.985 235 V HN 0.544 nan 8.190 nan 0.000 0.436 236 V N 0.000 119.932 119.914 0.030 0.000 2.409 236 V HA 0.000 4.119 4.120 -0.001 0.000 0.244 236 V CA 0.000 62.316 62.300 0.026 0.000 1.235 236 V CB 0.000 31.837 31.823 0.023 0.000 1.184 236 V HN 0.000 nan 8.190 nan 0.000 0.556