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 3ae2_1_C DATA FIRST_RESID 6 DATA SEQUENCE TTAKEEMERF WNKNLGSNRP LSPHITIYRW SLPMAMSICH RGTGIALSAG DATA SEQUENCE VSLFGLSALL LPGNFESHLE LVKSLCLGPT LIYTAKFGIV FPLMYHTWNG DATA SEQUENCE IRHLIWDLGK GLTIPQLTQS GVVVLILTVL SSVGLAAM 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 6 T HA 0.000 nan 4.350 nan 0.000 0.228 6 T C 0.000 174.705 174.700 0.008 0.000 1.109 6 T CA 0.000 62.105 62.100 0.009 0.000 1.349 6 T CB 0.000 68.874 68.868 0.009 0.000 0.612 7 T N 2.121 116.681 114.554 0.011 0.000 2.847 7 T HA 0.722 5.072 4.350 -0.001 0.000 0.279 7 T C 1.884 176.590 174.700 0.010 0.000 0.984 7 T CA 0.020 62.126 62.100 0.009 0.000 0.988 7 T CB 1.081 69.956 68.868 0.012 0.000 1.040 7 T HN 0.923 nan 8.240 nan 0.000 0.528 8 A N 0.511 123.334 122.820 0.006 0.000 1.930 8 A HA 0.008 4.328 4.320 -0.001 0.000 0.217 8 A C 2.347 179.941 177.584 0.016 0.000 1.175 8 A CA 1.553 53.592 52.037 0.003 0.000 0.627 8 A CB -0.873 18.125 19.000 -0.003 0.000 0.815 8 A HN 0.933 nan 8.150 nan 0.000 0.443 9 K N -0.272 120.142 120.400 0.023 0.000 2.097 9 K HA -0.157 4.162 4.320 -0.001 0.000 0.205 9 K C 1.827 178.459 176.600 0.054 0.000 1.050 9 K CA 1.588 57.898 56.287 0.039 0.000 0.938 9 K CB -0.112 32.407 32.500 0.032 0.000 0.718 9 K HN 0.638 nan 8.250 nan 0.000 0.442 10 E N 0.271 120.497 120.200 0.044 0.000 2.107 10 E HA -0.157 4.192 4.350 -0.001 0.000 0.191 10 E C 1.781 178.418 176.600 0.061 0.000 0.982 10 E CA 0.944 57.374 56.400 0.051 0.000 0.809 10 E CB 0.122 29.844 29.700 0.035 0.000 0.756 10 E HN 0.313 nan 8.360 nan 0.000 0.459 11 E N 0.165 120.392 120.200 0.045 0.000 2.209 11 E HA -0.179 4.171 4.350 -0.001 0.000 0.196 11 E C 1.876 178.517 176.600 0.068 0.000 0.993 11 E CA 1.075 57.500 56.400 0.041 0.000 0.819 11 E CB 0.079 29.783 29.700 0.007 0.000 0.745 11 E HN 0.259 nan 8.360 nan 0.000 0.477 12 M N -0.293 119.359 119.600 0.086 0.000 2.236 12 M HA -0.094 4.385 4.480 -0.001 0.000 0.266 12 M C 1.922 178.421 176.300 0.331 0.000 1.070 12 M CA 1.159 56.555 55.300 0.160 0.000 1.137 12 M CB 0.013 32.717 32.600 0.173 0.000 1.378 12 M HN 0.017 nan 8.290 nan 0.000 0.426 13 E N 0.368 120.717 120.200 0.248 0.000 2.110 13 E HA -0.163 4.187 4.350 -0.001 0.000 0.193 13 E C 2.040 178.764 176.600 0.208 0.000 0.988 13 E CA 0.989 57.536 56.400 0.246 0.000 0.804 13 E CB -0.051 29.735 29.700 0.144 0.000 0.745 13 E HN 0.459 nan 8.360 nan 0.000 0.458 14 R N -0.311 120.276 120.500 0.146 0.000 2.193 14 R HA -0.048 4.291 4.340 -0.001 0.000 0.213 14 R C 2.067 178.414 176.300 0.078 0.000 1.055 14 R CA 0.572 56.729 56.100 0.094 0.000 0.995 14 R CB -0.145 30.194 30.300 0.064 0.000 0.893 14 R HN 0.170 nan 8.270 nan 0.000 0.459 15 F N -0.227 119.675 119.950 -0.080 0.000 2.113 15 F HA -0.154 4.373 4.527 -0.001 0.000 0.297 15 F C 1.386 177.033 175.800 -0.255 0.000 1.103 15 F CA 1.325 59.181 58.000 -0.240 0.000 1.248 15 F CB -0.149 38.599 39.000 -0.421 0.000 0.999 15 F HN -0.056 nan 8.300 nan 0.000 0.475 16 W N 0.892 122.222 121.300 0.050 0.000 2.453 16 W HA -0.009 4.650 4.660 -0.001 0.000 0.289 16 W C 2.219 178.683 176.519 -0.093 0.000 1.215 16 W CA 1.205 58.515 57.345 -0.058 0.000 1.297 16 W CB -0.757 28.757 29.460 0.090 0.000 1.113 16 W HN -0.014 nan 8.180 nan 0.000 0.551 17 N N 0.241 119.036 118.700 0.159 0.000 2.309 17 N HA -0.152 4.587 4.740 -0.001 0.000 0.182 17 N C 1.750 177.261 175.510 0.002 0.000 1.018 17 N CA 0.874 53.970 53.050 0.076 0.000 0.876 17 N CB -0.157 38.372 38.487 0.070 0.000 0.972 17 N HN 0.091 nan 8.380 nan 0.000 0.434 18 K N 1.096 121.460 120.400 -0.060 0.000 1.991 18 K HA -0.026 4.293 4.320 -0.001 0.000 0.207 18 K C 1.260 177.775 176.600 -0.141 0.000 1.045 18 K CA 1.074 57.299 56.287 -0.103 0.000 0.937 18 K CB 0.128 32.546 32.500 -0.137 0.000 0.720 18 K HN 0.136 nan 8.250 nan 0.000 0.438 19 N N 0.916 119.460 118.700 -0.259 0.000 2.354 19 N HA -0.059 4.681 4.740 -0.001 0.000 0.179 19 N C 1.911 177.355 175.510 -0.109 0.000 1.021 19 N CA 0.658 53.551 53.050 -0.263 0.000 0.887 19 N CB 0.009 38.170 38.487 -0.543 0.000 0.974 19 N HN 0.190 nan 8.380 nan 0.000 0.437 20 L N -0.075 121.132 121.223 -0.028 0.000 2.072 20 L HA 0.031 4.371 4.340 -0.001 0.000 0.205 20 L C 2.009 178.884 176.870 0.008 0.000 1.079 20 L CA 1.018 55.877 54.840 0.032 0.000 0.752 20 L CB -0.517 41.594 42.059 0.086 0.000 0.906 20 L HN 0.134 nan 8.230 nan 0.000 0.436 21 G N -0.617 108.181 108.800 -0.003 0.000 3.210 21 G HA2 0.035 3.994 3.960 -0.001 0.000 0.220 21 G HA3 0.035 3.994 3.960 -0.001 0.000 0.220 21 G C 0.512 175.402 174.900 -0.017 0.000 1.200 21 G CA 0.437 45.534 45.100 -0.006 0.000 0.834 21 G HN 0.387 nan 8.290 nan 0.000 0.524 22 S N -0.429 115.254 115.700 -0.028 0.000 2.726 22 S HA 0.403 4.872 4.470 -0.001 0.000 0.308 22 S C 0.517 175.104 174.600 -0.022 0.000 1.115 22 S CA -0.613 57.568 58.200 -0.032 0.000 0.965 22 S CB 1.534 64.702 63.200 -0.054 0.000 1.145 22 S HN 0.104 nan 8.310 nan 0.000 0.532 23 N N -0.184 118.505 118.700 -0.019 0.000 2.279 23 N HA 0.142 4.881 4.740 -0.001 0.000 0.226 23 N C -0.329 175.174 175.510 -0.011 0.000 1.126 23 N CA -0.486 52.557 53.050 -0.010 0.000 0.846 23 N CB -0.364 38.119 38.487 -0.006 0.000 1.050 23 N HN 0.462 nan 8.380 nan 0.000 0.502 24 R N 1.645 122.131 120.500 -0.023 0.000 2.442 24 R HA 0.251 4.590 4.340 -0.001 0.000 0.291 24 R C -1.893 174.402 176.300 -0.008 0.000 1.069 24 R CA -1.048 55.039 56.100 -0.023 0.000 1.022 24 R CB 0.261 30.532 30.300 -0.049 0.000 0.976 24 R HN 0.294 nan 8.270 nan 0.000 0.443 25 P HA 0.166 nan 4.420 nan 0.000 0.284 25 P C -0.555 176.764 177.300 0.032 0.000 1.258 25 P CA -0.542 62.571 63.100 0.022 0.000 0.824 25 P CB 0.907 32.621 31.700 0.024 0.000 1.038 26 L N 1.504 122.761 121.223 0.056 0.000 2.380 26 L HA 0.117 4.456 4.340 -0.001 0.000 0.273 26 L C 1.084 178.010 176.870 0.093 0.000 1.138 26 L CA -0.284 54.603 54.840 0.079 0.000 0.832 26 L CB 0.647 42.773 42.059 0.111 0.000 1.124 26 L HN 0.552 nan 8.230 nan 0.000 0.454 27 S N 4.254 120.008 115.700 0.090 0.000 2.549 27 S HA 0.276 4.746 4.470 -0.001 0.000 0.283 27 S C -2.175 172.522 174.600 0.162 0.000 1.320 27 S CA -1.335 56.922 58.200 0.095 0.000 1.058 27 S CB 0.313 63.559 63.200 0.076 0.000 0.882 27 S HN 0.402 nan 8.310 nan 0.000 0.498 28 P HA 0.137 nan 4.420 nan 0.000 0.267 28 P C 0.230 177.604 177.300 0.123 0.000 1.200 28 P CA -0.055 63.086 63.100 0.067 0.000 0.772 28 P CB 0.449 32.148 31.700 -0.003 0.000 0.855 29 H N 1.928 121.016 119.070 0.030 0.000 3.022 29 H HA 0.198 4.754 4.556 -0.001 0.000 0.180 29 H C 1.828 177.161 175.328 0.008 0.000 1.111 29 H CA 0.075 56.130 56.048 0.013 0.000 1.304 29 H CB -0.728 29.026 29.762 -0.013 0.000 1.290 29 H HN 0.174 nan 8.280 nan 0.000 0.441 30 I N 1.998 122.506 120.570 -0.104 0.000 2.286 30 I HA -0.201 3.969 4.170 -0.001 0.000 0.248 30 I C 2.271 178.358 176.117 -0.049 0.000 1.115 30 I CA 1.845 63.114 61.300 -0.053 0.000 1.392 30 I CB -0.811 37.220 38.000 0.051 0.000 1.065 30 I HN 0.243 nan 8.210 nan 0.000 0.418 31 T N 2.033 116.524 114.554 -0.104 0.000 2.737 31 T HA -0.168 4.181 4.350 -0.001 0.000 0.269 31 T C 1.726 176.420 174.700 -0.010 0.000 1.040 31 T CA 2.187 64.264 62.100 -0.038 0.000 1.142 31 T CB -0.414 68.409 68.868 -0.074 0.000 0.861 31 T HN 0.582 nan 8.240 nan 0.000 0.456 32 I N -3.805 116.751 120.570 -0.024 0.000 3.939 32 I HA 0.387 4.556 4.170 -0.001 0.000 0.313 32 I C 0.566 176.646 176.117 -0.062 0.000 1.274 32 I CA -0.750 60.537 61.300 -0.021 0.000 1.301 32 I CB -0.366 37.633 38.000 -0.001 0.000 1.105 32 I HN -0.063 nan 8.210 nan 0.000 0.427 33 Y N 3.471 123.649 120.300 -0.203 0.000 2.425 33 Y HA 0.311 4.860 4.550 -0.001 0.000 0.331 33 Y C 0.963 176.603 175.900 -0.434 0.000 1.157 33 Y CA -0.315 57.616 58.100 -0.281 0.000 1.372 33 Y CB 0.456 38.738 38.460 -0.296 0.000 1.253 33 Y HN 0.123 nan 8.280 nan 0.000 0.536 34 R N 5.389 125.488 120.500 -0.668 0.000 2.401 34 R HA 0.038 4.377 4.340 -0.001 0.000 0.299 34 R C -1.255 174.892 176.300 -0.256 0.000 1.064 34 R CA -0.213 55.650 56.100 -0.394 0.000 1.000 34 R CB 0.322 30.408 30.300 -0.357 0.000 0.973 34 R HN 0.734 nan 8.270 nan 0.000 0.438 35 W N 3.514 124.842 121.300 0.047 0.000 2.266 35 W HA 0.130 4.790 4.660 -0.001 0.000 0.317 35 W C 0.271 176.832 176.519 0.070 0.000 1.310 35 W CA -0.090 57.306 57.345 0.086 0.000 1.207 35 W CB 1.056 30.557 29.460 0.070 0.000 1.199 35 W HN 0.543 nan 8.180 nan 0.000 0.544 36 S N 2.571 118.492 115.700 0.368 0.000 2.568 36 S HA 0.354 4.824 4.470 -0.001 0.000 0.293 36 S C 0.113 174.860 174.600 0.246 0.000 1.089 36 S CA -0.972 57.370 58.200 0.238 0.000 0.945 36 S CB 1.859 65.159 63.200 0.167 0.000 1.077 36 S HN 0.511 nan 8.310 nan 0.000 0.485 37 L N 1.863 123.193 121.223 0.180 0.000 1.990 37 L HA 0.090 4.430 4.340 -0.001 0.000 0.213 37 L C -1.098 175.886 176.870 0.189 0.000 1.072 37 L CA 2.075 57.016 54.840 0.168 0.000 0.755 37 L CB -1.547 40.591 42.059 0.133 0.000 0.889 37 L HN 0.550 nan 8.230 nan 0.000 0.432 38 P HA -0.247 nan 4.420 nan 0.000 0.216 38 P C 2.009 179.431 177.300 0.203 0.000 1.154 38 P CA 1.916 65.120 63.100 0.172 0.000 0.865 38 P CB -0.153 31.610 31.700 0.105 0.000 0.789 39 M N -1.193 118.539 119.600 0.220 0.000 2.077 39 M HA -0.122 4.358 4.480 -0.001 0.000 0.261 39 M C 2.029 178.524 176.300 0.326 0.000 1.070 39 M CA 2.111 57.571 55.300 0.267 0.000 1.125 39 M CB -0.544 32.238 32.600 0.304 0.000 1.339 39 M HN -0.127 nan 8.290 nan 0.000 0.409 40 A N 0.261 123.282 122.820 0.335 0.000 1.940 40 A HA -0.224 4.096 4.320 -0.001 0.000 0.219 40 A C 2.007 179.715 177.584 0.206 0.000 1.176 40 A CA 1.870 54.041 52.037 0.223 0.000 0.631 40 A CB -0.730 18.339 19.000 0.116 0.000 0.814 40 A HN 0.623 nan 8.150 nan 0.000 0.446 41 M N -1.358 118.396 119.600 0.256 0.000 2.319 41 M HA -0.071 4.409 4.480 -0.001 0.000 0.265 41 M C 2.401 178.941 176.300 0.399 0.000 1.068 41 M CA 1.240 56.747 55.300 0.346 0.000 1.118 41 M CB -0.133 32.675 32.600 0.346 0.000 1.395 41 M HN 0.450 nan 8.290 nan 0.000 0.435 42 S N 0.860 116.763 115.700 0.339 0.000 2.371 42 S HA -0.023 4.447 4.470 -0.001 0.000 0.224 42 S C 1.687 176.480 174.600 0.322 0.000 1.029 42 S CA 0.869 59.280 58.200 0.352 0.000 0.978 42 S CB -0.222 63.153 63.200 0.292 0.000 0.833 42 S HN 0.394 nan 8.310 nan 0.000 0.466 43 I N 0.635 121.364 120.570 0.266 0.000 2.208 43 I HA -0.222 3.948 4.170 -0.001 0.000 0.245 43 I C 2.406 178.643 176.117 0.200 0.000 1.097 43 I CA 0.800 62.229 61.300 0.214 0.000 1.363 43 I CB -1.003 37.104 38.000 0.179 0.000 1.051 43 I HN 0.334 nan 8.210 nan 0.000 0.413 44 C N 0.424 119.840 119.300 0.194 0.000 2.403 44 C HA -0.244 4.215 4.460 -0.001 0.000 0.277 44 C C 2.867 178.047 174.990 0.316 0.000 1.248 44 C CA 1.595 60.692 59.018 0.131 0.000 1.762 44 C CB -1.491 26.204 27.740 -0.076 0.000 2.014 44 C HN 0.550 nan 8.230 nan 0.000 0.486 45 H N 0.072 119.374 119.070 0.387 0.000 2.387 45 H HA -0.055 4.500 4.556 -0.001 0.000 0.299 45 H C 2.570 178.054 175.328 0.259 0.000 1.090 45 H CA 1.380 57.627 56.048 0.332 0.000 1.332 45 H CB -0.009 29.861 29.762 0.181 0.000 1.386 45 H HN 0.221 nan 8.280 nan 0.000 0.516 46 R N -0.403 120.284 120.500 0.311 0.000 2.066 46 R HA -0.052 4.288 4.340 -0.001 0.000 0.232 46 R C 2.527 178.906 176.300 0.132 0.000 1.131 46 R CA 1.071 57.293 56.100 0.204 0.000 0.955 46 R CB -0.848 29.552 30.300 0.168 0.000 0.851 46 R HN 0.500 nan 8.270 nan 0.000 0.432 47 G N 0.445 109.316 108.800 0.119 0.000 2.446 47 G HA2 -0.300 3.660 3.960 -0.001 0.000 0.217 47 G HA3 -0.300 3.660 3.960 -0.001 0.000 0.217 47 G C 1.521 176.444 174.900 0.039 0.000 1.168 47 G CA 1.686 46.824 45.100 0.065 0.000 0.771 47 G HN 0.482 nan 8.290 nan 0.000 0.551 48 T N -0.796 113.799 114.554 0.068 0.000 2.821 48 T HA 0.065 4.415 4.350 -0.001 0.000 0.267 48 T C 2.428 177.059 174.700 -0.116 0.000 1.046 48 T CA 1.579 63.695 62.100 0.026 0.000 1.139 48 T CB -0.690 68.271 68.868 0.154 0.000 0.871 48 T HN 0.275 nan 8.240 nan 0.000 0.454 49 G N 1.904 110.659 108.800 -0.076 0.000 2.480 49 G HA2 -0.112 3.847 3.960 -0.001 0.000 0.216 49 G HA3 -0.112 3.847 3.960 -0.001 0.000 0.216 49 G C 1.536 176.356 174.900 -0.134 0.000 1.200 49 G CA 0.912 45.885 45.100 -0.212 0.000 0.782 49 G HN 0.549 nan 8.290 nan 0.000 0.554 50 I N 1.530 122.076 120.570 -0.041 0.000 2.163 50 I HA -0.243 3.927 4.170 -0.001 0.000 0.243 50 I C 3.316 179.405 176.117 -0.047 0.000 1.085 50 I CA 1.153 62.436 61.300 -0.028 0.000 1.347 50 I CB -0.239 37.763 38.000 0.004 0.000 1.044 50 I HN 0.263 nan 8.210 nan 0.000 0.408 51 A N 0.454 123.243 122.820 -0.051 0.000 1.902 51 A HA -0.173 4.147 4.320 -0.001 0.000 0.217 51 A C 2.111 179.649 177.584 -0.077 0.000 1.181 51 A CA 1.452 53.459 52.037 -0.050 0.000 0.623 51 A CB -0.641 18.335 19.000 -0.039 0.000 0.818 51 A HN 0.299 nan 8.150 nan 0.000 0.443 52 L N -0.075 121.070 121.223 -0.130 0.000 2.141 52 L HA -0.041 4.299 4.340 -0.001 0.000 0.209 52 L C 2.696 179.490 176.870 -0.127 0.000 1.094 52 L CA 1.836 56.580 54.840 -0.159 0.000 0.763 52 L CB -1.107 40.789 42.059 -0.271 0.000 0.908 52 L HN 0.315 nan 8.230 nan 0.000 0.437 53 S N -0.426 115.207 115.700 -0.112 0.000 2.355 53 S HA -0.126 4.343 4.470 -0.001 0.000 0.222 53 S C 2.183 176.759 174.600 -0.040 0.000 1.031 53 S CA 1.049 59.206 58.200 -0.071 0.000 0.993 53 S CB -0.313 62.853 63.200 -0.057 0.000 0.859 53 S HN 0.494 nan 8.310 nan 0.000 0.453 54 A N 1.516 124.315 122.820 -0.035 0.000 1.940 54 A HA -0.016 4.304 4.320 -0.001 0.000 0.219 54 A C 2.284 179.865 177.584 -0.004 0.000 1.176 54 A CA 1.902 53.930 52.037 -0.016 0.000 0.631 54 A CB -1.451 17.540 19.000 -0.015 0.000 0.814 54 A HN 0.525 nan 8.150 nan 0.000 0.446 55 G N -0.632 108.156 108.800 -0.020 0.000 2.433 55 G HA2 -0.123 3.837 3.960 -0.001 0.000 0.216 55 G HA3 -0.123 3.837 3.960 -0.001 0.000 0.216 55 G C 1.528 176.442 174.900 0.024 0.000 1.186 55 G CA 1.276 46.371 45.100 -0.008 0.000 0.779 55 G HN 0.330 nan 8.290 nan 0.000 0.543 56 V N 1.026 120.936 119.914 -0.007 0.000 2.343 56 V HA -0.171 3.948 4.120 -0.001 0.000 0.247 56 V C 3.139 179.281 176.094 0.079 0.000 1.051 56 V CA 2.255 64.569 62.300 0.023 0.000 1.036 56 V CB -0.485 31.323 31.823 -0.025 0.000 0.654 56 V HN 0.357 nan 8.190 nan 0.000 0.451 57 S N -0.103 115.620 115.700 0.038 0.000 2.383 57 S HA -0.098 4.372 4.470 -0.001 0.000 0.227 57 S C 1.847 176.470 174.600 0.039 0.000 1.026 57 S CA 1.118 59.336 58.200 0.031 0.000 0.981 57 S CB -0.289 62.917 63.200 0.009 0.000 0.818 57 S HN 0.319 nan 8.310 nan 0.000 0.472 58 L N 0.415 121.668 121.223 0.050 0.000 2.093 58 L HA 0.076 4.416 4.340 -0.001 0.000 0.208 58 L C 1.909 178.818 176.870 0.065 0.000 1.085 58 L CA 1.417 56.284 54.840 0.044 0.000 0.755 58 L CB -1.024 41.061 42.059 0.043 0.000 0.904 58 L HN 0.298 nan 8.230 nan 0.000 0.435 59 F N -0.012 119.920 119.950 -0.030 0.000 2.186 59 F HA -0.065 4.462 4.527 -0.001 0.000 0.299 59 F C 2.159 177.940 175.800 -0.031 0.000 1.090 59 F CA 1.430 59.413 58.000 -0.029 0.000 1.307 59 F CB -0.466 38.509 39.000 -0.042 0.000 1.019 59 F HN 0.072 nan 8.300 nan 0.000 0.489 60 G N 0.175 108.996 108.800 0.034 0.000 2.394 60 G HA2 -0.174 3.786 3.960 -0.001 0.000 0.214 60 G HA3 -0.174 3.786 3.960 -0.001 0.000 0.214 60 G C 1.477 176.319 174.900 -0.096 0.000 1.176 60 G CA 0.754 45.828 45.100 -0.044 0.000 0.786 60 G HN 0.277 nan 8.290 nan 0.000 0.533 61 L N 2.054 123.242 121.223 -0.058 0.000 2.083 61 L HA -0.049 4.290 4.340 -0.001 0.000 0.209 61 L C 3.154 179.976 176.870 -0.081 0.000 1.083 61 L CA 2.026 56.833 54.840 -0.055 0.000 0.752 61 L CB -0.586 41.454 42.059 -0.031 0.000 0.899 61 L HN 0.404 nan 8.230 nan 0.000 0.433 62 S N -1.354 114.275 115.700 -0.118 0.000 2.481 62 S HA 0.010 4.480 4.470 -0.001 0.000 0.231 62 S C 1.902 176.405 174.600 -0.161 0.000 0.996 62 S CA 0.517 58.634 58.200 -0.138 0.000 0.942 62 S CB -0.440 62.664 63.200 -0.160 0.000 0.768 62 S HN 0.285 nan 8.310 nan 0.000 0.520 63 A N 0.556 123.245 122.820 -0.217 0.000 2.235 63 A HA 0.480 4.799 4.320 -0.001 0.000 0.208 63 A C 1.854 179.386 177.584 -0.087 0.000 1.172 63 A CA 0.379 52.309 52.037 -0.179 0.000 0.786 63 A CB -0.387 18.457 19.000 -0.261 0.000 0.804 63 A HN 0.558 nan 8.150 nan 0.000 0.479 64 L N -2.123 119.058 121.223 -0.071 0.000 2.653 64 L HA 0.255 4.594 4.340 -0.001 0.000 0.230 64 L C 1.869 178.722 176.870 -0.029 0.000 1.055 64 L CA 0.261 55.077 54.840 -0.041 0.000 0.880 64 L CB 0.148 42.184 42.059 -0.038 0.000 1.195 64 L HN 0.285 nan 8.230 nan 0.000 0.492 65 L N -0.377 120.826 121.223 -0.034 0.000 2.408 65 L HA 0.163 4.502 4.340 -0.001 0.000 0.215 65 L C 0.406 177.267 176.870 -0.015 0.000 1.081 65 L CA 0.213 55.038 54.840 -0.024 0.000 0.840 65 L CB 0.319 42.361 42.059 -0.028 0.000 1.002 65 L HN 0.073 nan 8.230 nan 0.000 0.468 66 L N 0.990 122.204 121.223 -0.015 0.000 2.334 66 L HA 0.417 4.757 4.340 -0.001 0.000 0.275 66 L C -2.029 174.884 176.870 0.071 0.000 1.036 66 L CA -1.831 53.017 54.840 0.012 0.000 0.807 66 L CB 1.183 43.218 42.059 -0.040 0.000 1.231 66 L HN -0.123 nan 8.230 nan 0.000 0.438 67 P HA 0.438 nan 4.420 nan 0.000 0.281 67 P C -0.253 177.108 177.300 0.102 0.000 1.264 67 P CA -0.037 63.111 63.100 0.079 0.000 0.824 67 P CB 1.339 33.068 31.700 0.049 0.000 1.092 68 G N 1.148 109.944 108.800 -0.007 0.000 2.755 68 G HA2 -0.148 3.812 3.960 -0.001 0.000 0.686 68 G HA3 -0.148 3.812 3.960 -0.001 0.000 0.686 68 G C -0.206 174.564 174.900 -0.217 0.000 1.427 68 G CA -0.456 44.559 45.100 -0.143 0.000 0.873 68 G HN 1.009 nan 8.290 nan 0.000 0.580 69 N N -0.120 118.451 118.700 -0.215 0.000 2.327 69 N HA 0.393 5.133 4.740 -0.001 0.000 0.257 69 N C 1.276 176.696 175.510 -0.151 0.000 1.281 69 N CA 0.136 53.120 53.050 -0.110 0.000 0.942 69 N CB 0.665 39.130 38.487 -0.037 0.000 1.199 69 N HN 0.677 nan 8.380 nan 0.000 0.532 70 F N 0.106 120.020 119.950 -0.059 0.000 2.146 70 F HA -0.041 4.485 4.527 -0.001 0.000 0.298 70 F C 2.454 178.270 175.800 0.027 0.000 1.096 70 F CA 1.418 59.454 58.000 0.060 0.000 1.275 70 F CB -0.243 38.822 39.000 0.109 0.000 1.008 70 F HN 0.730 nan 8.300 nan 0.000 0.480 71 E N -0.627 119.516 120.200 -0.094 0.000 2.153 71 E HA -0.238 4.112 4.350 -0.001 0.000 0.194 71 E C 2.353 178.831 176.600 -0.203 0.000 0.988 71 E CA 1.193 57.486 56.400 -0.179 0.000 0.811 71 E CB -0.307 29.368 29.700 -0.041 0.000 0.746 71 E HN 0.425 nan 8.360 nan 0.000 0.466 72 S N -0.419 115.153 115.700 -0.213 0.000 2.370 72 S HA -0.208 4.261 4.470 -0.001 0.000 0.226 72 S C 1.652 176.118 174.600 -0.223 0.000 1.033 72 S CA 1.658 59.717 58.200 -0.235 0.000 1.011 72 S CB -0.384 62.629 63.200 -0.312 0.000 0.852 72 S HN 0.507 nan 8.310 nan 0.000 0.457 73 H N 0.134 119.119 119.070 -0.141 0.000 2.495 73 H HA 0.188 4.744 4.556 -0.001 0.000 0.287 73 H C 2.055 177.253 175.328 -0.216 0.000 1.033 73 H CA 1.057 57.019 56.048 -0.144 0.000 1.307 73 H CB -0.001 29.705 29.762 -0.093 0.000 1.401 73 H HN 0.285 nan 8.280 nan 0.000 0.555 74 L N 0.561 121.630 121.223 -0.257 0.000 2.056 74 L HA -0.139 4.201 4.340 -0.001 0.000 0.207 74 L C 2.092 178.890 176.870 -0.119 0.000 1.078 74 L CA 0.878 55.568 54.840 -0.249 0.000 0.749 74 L CB -0.065 41.784 42.059 -0.351 0.000 0.901 74 L HN 0.317 nan 8.230 nan 0.000 0.433 75 E N -0.106 120.032 120.200 -0.104 0.000 2.265 75 E HA -0.217 4.132 4.350 -0.001 0.000 0.196 75 E C 2.063 178.642 176.600 -0.035 0.000 0.996 75 E CA 0.932 57.296 56.400 -0.060 0.000 0.832 75 E CB -0.115 29.549 29.700 -0.059 0.000 0.756 75 E HN 0.309 nan 8.360 nan 0.000 0.491 76 L N -0.119 121.090 121.223 -0.023 0.000 2.179 76 L HA -0.077 4.262 4.340 -0.001 0.000 0.208 76 L C 2.164 179.034 176.870 -0.000 0.000 1.096 76 L CA 0.756 55.598 54.840 0.003 0.000 0.779 76 L CB 0.016 42.099 42.059 0.040 0.000 0.922 76 L HN -0.101 nan 8.230 nan 0.000 0.443 77 V N -0.910 118.997 119.914 -0.011 0.000 2.453 77 V HA -0.216 3.904 4.120 -0.001 0.000 0.247 77 V C 2.384 178.475 176.094 -0.005 0.000 1.048 77 V CA 1.392 63.688 62.300 -0.006 0.000 1.049 77 V CB -0.602 31.215 31.823 -0.010 0.000 0.672 77 V HN 0.388 nan 8.190 nan 0.000 0.457 78 K N 0.360 120.752 120.400 -0.014 0.000 2.097 78 K HA -0.127 4.192 4.320 -0.001 0.000 0.206 78 K C 2.425 179.022 176.600 -0.004 0.000 1.049 78 K CA 1.675 57.957 56.287 -0.009 0.000 0.933 78 K CB -0.266 32.224 32.500 -0.017 0.000 0.717 78 K HN 0.418 nan 8.250 nan 0.000 0.442 79 S N 1.617 117.314 115.700 -0.005 0.000 2.348 79 S HA -0.101 4.369 4.470 -0.001 0.000 0.221 79 S C 1.994 176.595 174.600 0.001 0.000 1.033 79 S CA 1.096 59.295 58.200 -0.002 0.000 1.010 79 S CB -0.311 62.887 63.200 -0.002 0.000 0.891 79 S HN 0.169 nan 8.310 nan 0.000 0.442 80 L N 0.667 121.892 121.223 0.003 0.000 2.042 80 L HA -0.095 4.245 4.340 -0.001 0.000 0.210 80 L C 1.639 178.513 176.870 0.007 0.000 1.076 80 L CA 0.358 55.201 54.840 0.006 0.000 0.749 80 L CB -0.470 41.594 42.059 0.008 0.000 0.893 80 L HN 0.365 nan 8.230 nan 0.000 0.432 81 C N 0.447 119.752 119.300 0.009 0.000 2.637 81 C HA 0.265 4.725 4.460 -0.001 0.000 0.418 81 C C 1.025 176.021 174.990 0.010 0.000 1.319 81 C CA -0.421 58.604 59.018 0.012 0.000 1.949 81 C CB 0.142 27.892 27.740 0.016 0.000 2.639 81 C HN 0.321 nan 8.230 nan 0.000 0.594 82 L N 5.179 126.408 121.223 0.011 0.000 3.333 82 L HA 0.395 4.734 4.340 -0.001 0.000 0.299 82 L C 0.931 177.808 176.870 0.011 0.000 1.256 82 L CA 0.381 55.226 54.840 0.009 0.000 1.037 82 L CB 0.176 42.239 42.059 0.006 0.000 1.423 82 L HN 0.871 nan 8.230 nan 0.000 0.605 83 G N -0.691 108.118 108.800 0.015 0.000 2.470 83 G HA2 0.584 4.544 3.960 -0.001 0.000 0.320 83 G HA3 0.584 4.544 3.960 -0.001 0.000 0.320 83 G C -2.144 172.772 174.900 0.025 0.000 1.245 83 G CA -0.782 44.329 45.100 0.018 0.000 0.935 83 G HN -0.090 nan 8.290 nan 0.000 0.476 84 P HA 0.025 nan 4.420 nan 0.000 0.213 84 P C 1.861 179.187 177.300 0.044 0.000 1.156 84 P CA 1.269 64.385 63.100 0.026 0.000 0.884 84 P CB 0.125 31.831 31.700 0.009 0.000 0.774 85 T N -1.984 112.587 114.554 0.029 0.000 3.055 85 T HA 0.027 4.377 4.350 -0.001 0.000 0.265 85 T C 1.771 176.533 174.700 0.102 0.000 1.111 85 T CA 0.475 62.599 62.100 0.041 0.000 1.118 85 T CB -1.000 67.850 68.868 -0.030 0.000 0.909 85 T HN -0.159 nan 8.240 nan 0.000 0.501 86 L N -0.040 121.227 121.223 0.074 0.000 2.275 86 L HA 0.242 4.582 4.340 -0.001 0.000 0.215 86 L C 2.223 179.150 176.870 0.094 0.000 1.119 86 L CA 0.788 55.673 54.840 0.076 0.000 0.790 86 L CB -0.674 41.414 42.059 0.047 0.000 0.919 86 L HN 0.224 nan 8.230 nan 0.000 0.443 87 I N -2.050 118.581 120.570 0.101 0.000 2.353 87 I HA -0.289 3.881 4.170 -0.001 0.000 0.248 87 I C 2.293 178.490 176.117 0.134 0.000 1.119 87 I CA 1.041 62.401 61.300 0.099 0.000 1.417 87 I CB -0.159 37.891 38.000 0.084 0.000 1.078 87 I HN 0.247 nan 8.210 nan 0.000 0.421 88 Y N 0.715 121.043 120.300 0.046 0.000 2.200 88 Y HA -0.259 4.291 4.550 -0.001 0.000 0.290 88 Y C 2.483 178.445 175.900 0.104 0.000 1.137 88 Y CA 2.201 60.339 58.100 0.064 0.000 1.163 88 Y CB -0.557 37.921 38.460 0.031 0.000 0.988 88 Y HN 0.107 nan 8.280 nan 0.000 0.518 89 T N 0.496 115.196 114.554 0.243 0.000 2.788 89 T HA -0.194 4.155 4.350 -0.001 0.000 0.268 89 T C 2.098 176.873 174.700 0.126 0.000 1.044 89 T CA 1.280 63.493 62.100 0.187 0.000 1.139 89 T CB -0.687 68.266 68.868 0.142 0.000 0.867 89 T HN 0.487 nan 8.240 nan 0.000 0.454 90 A N 1.784 124.653 122.820 0.083 0.000 1.902 90 A HA -0.102 4.217 4.320 -0.001 0.000 0.217 90 A C 2.270 179.867 177.584 0.022 0.000 1.181 90 A CA 1.527 53.594 52.037 0.050 0.000 0.623 90 A CB -0.388 18.639 19.000 0.045 0.000 0.818 90 A HN 0.454 nan 8.150 nan 0.000 0.443 91 K N -1.649 118.748 120.400 -0.005 0.000 2.097 91 K HA -0.031 4.288 4.320 -0.001 0.000 0.205 91 K C 1.720 178.281 176.600 -0.064 0.000 1.050 91 K CA 1.393 57.648 56.287 -0.054 0.000 0.938 91 K CB -0.276 32.168 32.500 -0.094 0.000 0.718 91 K HN 0.492 nan 8.250 nan 0.000 0.442 92 F N 1.075 120.874 119.950 -0.251 0.000 2.186 92 F HA -0.021 4.505 4.527 -0.001 0.000 0.299 92 F C 1.976 177.768 175.800 -0.014 0.000 1.090 92 F CA 1.500 59.396 58.000 -0.174 0.000 1.307 92 F CB -0.434 38.431 39.000 -0.225 0.000 1.019 92 F HN -0.016 nan 8.300 nan 0.000 0.489 93 G N 0.586 109.378 108.800 -0.013 0.000 2.448 93 G HA2 -0.144 3.816 3.960 -0.001 0.000 0.218 93 G HA3 -0.144 3.816 3.960 -0.001 0.000 0.218 93 G C 1.578 176.439 174.900 -0.065 0.000 1.135 93 G CA 0.838 45.898 45.100 -0.067 0.000 0.784 93 G HN 0.308 nan 8.290 nan 0.000 0.543 94 I N 0.557 121.095 120.570 -0.054 0.000 2.235 94 I HA -0.001 4.168 4.170 -0.001 0.000 0.241 94 I C 2.796 178.868 176.117 -0.076 0.000 1.085 94 I CA 0.591 61.857 61.300 -0.055 0.000 1.378 94 I CB -0.973 36.999 38.000 -0.047 0.000 1.076 94 I HN 0.032 nan 8.210 nan 0.000 0.415 95 V N 0.264 120.123 119.914 -0.092 0.000 2.871 95 V HA -0.226 3.893 4.120 -0.001 0.000 0.256 95 V C 2.273 178.299 176.094 -0.112 0.000 1.082 95 V CA 0.929 63.172 62.300 -0.096 0.000 1.105 95 V CB -0.434 31.346 31.823 -0.072 0.000 0.713 95 V HN 0.233 nan 8.190 nan 0.000 0.473 96 F N 2.589 122.335 119.950 -0.340 0.000 2.046 96 F HA -0.081 4.445 4.527 -0.001 0.000 0.297 96 F C 0.068 175.785 175.800 -0.137 0.000 1.123 96 F CA 2.244 60.029 58.000 -0.357 0.000 1.199 96 F CB -1.266 37.338 39.000 -0.660 0.000 0.972 96 F HN 0.250 nan 8.300 nan 0.000 0.474 97 P HA -0.161 nan 4.420 nan 0.000 0.220 97 P C 1.974 179.246 177.300 -0.045 0.000 1.148 97 P CA 1.177 64.276 63.100 -0.001 0.000 0.803 97 P CB -0.223 31.486 31.700 0.015 0.000 0.782 98 L N -1.065 120.100 121.223 -0.097 0.000 2.027 98 L HA -0.077 4.263 4.340 -0.001 0.000 0.206 98 L C 2.395 179.171 176.870 -0.157 0.000 1.074 98 L CA 2.012 56.775 54.840 -0.129 0.000 0.745 98 L CB -1.270 40.703 42.059 -0.143 0.000 0.898 98 L HN -0.193 nan 8.230 nan 0.000 0.433 99 M N -1.510 117.985 119.600 -0.176 0.000 2.086 99 M HA -0.221 4.259 4.480 -0.001 0.000 0.261 99 M C 2.339 178.554 176.300 -0.141 0.000 1.067 99 M CA 1.650 56.820 55.300 -0.216 0.000 1.116 99 M CB -1.474 31.091 32.600 -0.058 0.000 1.348 99 M HN 0.400 nan 8.290 nan 0.000 0.407 100 Y N 0.358 120.528 120.300 -0.216 0.000 2.053 100 Y HA -0.354 4.196 4.550 -0.001 0.000 0.277 100 Y C 2.717 178.592 175.900 -0.042 0.000 1.159 100 Y CA 2.703 60.724 58.100 -0.132 0.000 1.125 100 Y CB -0.957 37.349 38.460 -0.257 0.000 0.969 100 Y HN 0.432 nan 8.280 nan 0.000 0.492 101 H N -0.757 118.209 119.070 -0.174 0.000 2.387 101 H HA -0.140 4.415 4.556 -0.001 0.000 0.299 101 H C 2.019 177.177 175.328 -0.284 0.000 1.099 101 H CA 2.430 58.279 56.048 -0.331 0.000 1.315 101 H CB -0.250 29.329 29.762 -0.306 0.000 1.380 101 H HN 0.426 nan 8.280 nan 0.000 0.513 102 T N -0.495 113.940 114.554 -0.197 0.000 2.643 102 T HA -0.207 4.143 4.350 -0.001 0.000 0.264 102 T C 1.653 176.149 174.700 -0.341 0.000 1.045 102 T CA 1.662 63.565 62.100 -0.328 0.000 1.155 102 T CB -0.676 67.855 68.868 -0.561 0.000 0.863 102 T HN 0.509 nan 8.240 nan 0.000 0.420 103 W N 1.751 122.933 121.300 -0.197 0.000 2.333 103 W HA -0.073 4.586 4.660 -0.001 0.000 0.316 103 W C 2.596 178.948 176.519 -0.278 0.000 1.215 103 W CA 0.719 57.934 57.345 -0.217 0.000 1.278 103 W CB -0.542 28.791 29.460 -0.212 0.000 1.154 103 W HN 0.286 nan 8.180 nan 0.000 0.486 104 N N 0.251 118.855 118.700 -0.160 0.000 2.289 104 N HA -0.133 4.607 4.740 -0.001 0.000 0.184 104 N C 1.927 177.338 175.510 -0.166 0.000 1.016 104 N CA 1.073 53.976 53.050 -0.244 0.000 0.872 104 N CB -0.438 37.828 38.487 -0.367 0.000 0.973 104 N HN 0.192 nan 8.380 nan 0.000 0.433 105 G N 1.386 110.138 108.800 -0.079 0.000 2.421 105 G HA2 -0.181 3.778 3.960 -0.001 0.000 0.216 105 G HA3 -0.181 3.778 3.960 -0.001 0.000 0.216 105 G C 1.533 176.355 174.900 -0.130 0.000 1.171 105 G CA 0.446 45.499 45.100 -0.079 0.000 0.775 105 G HN 0.266 nan 8.290 nan 0.000 0.543 106 I N 0.119 120.615 120.570 -0.123 0.000 2.208 106 I HA -0.195 3.974 4.170 -0.001 0.000 0.245 106 I C 2.838 178.822 176.117 -0.222 0.000 1.097 106 I CA 1.329 62.563 61.300 -0.111 0.000 1.363 106 I CB -0.258 37.734 38.000 -0.013 0.000 1.051 106 I HN 0.108 nan 8.210 nan 0.000 0.413 107 R N 0.020 120.310 120.500 -0.350 0.000 2.096 107 R HA -0.206 4.133 4.340 -0.001 0.000 0.235 107 R C 2.323 177.916 176.300 -1.178 0.000 1.127 107 R CA 1.659 57.338 56.100 -0.702 0.000 0.968 107 R CB -0.230 29.624 30.300 -0.742 0.000 0.861 107 R HN 0.411 nan 8.270 nan 0.000 0.440 108 H N -0.414 118.126 119.070 -0.883 0.000 2.357 108 H HA -0.038 4.518 4.556 -0.001 0.000 0.301 108 H C 1.893 177.084 175.328 -0.230 0.000 1.082 108 H CA 1.800 57.493 56.048 -0.591 0.000 1.342 108 H CB 0.105 29.616 29.762 -0.417 0.000 1.389 108 H HN 0.126 nan 8.280 nan 0.000 0.511 109 L N -0.233 120.938 121.223 -0.086 0.000 2.093 109 L HA -0.136 4.204 4.340 -0.001 0.000 0.208 109 L C 2.025 178.883 176.870 -0.021 0.000 1.085 109 L CA 0.818 55.642 54.840 -0.026 0.000 0.755 109 L CB -0.217 41.820 42.059 -0.037 0.000 0.904 109 L HN 0.336 nan 8.230 nan 0.000 0.435 110 I N -1.414 119.100 120.570 -0.094 0.000 2.226 110 I HA -0.294 3.876 4.170 -0.001 0.000 0.245 110 I C 2.315 178.484 176.117 0.087 0.000 1.100 110 I CA 1.204 62.479 61.300 -0.042 0.000 1.374 110 I CB -0.344 37.597 38.000 -0.099 0.000 1.057 110 I HN 0.373 nan 8.210 nan 0.000 0.413 111 W N 1.365 122.638 121.300 -0.045 0.000 2.338 111 W HA -0.199 4.460 4.660 -0.001 0.000 0.304 111 W C 2.306 178.811 176.519 -0.024 0.000 1.212 111 W CA 0.845 58.157 57.345 -0.054 0.000 1.264 111 W CB -1.364 28.032 29.460 -0.107 0.000 1.142 111 W HN 0.218 nan 8.180 nan 0.000 0.512 112 D N -0.275 120.261 120.400 0.227 0.000 2.263 112 D HA -0.105 4.534 4.640 -0.001 0.000 0.208 112 D C 2.116 178.469 176.300 0.088 0.000 0.971 112 D CA 0.944 55.026 54.000 0.136 0.000 0.867 112 D CB -0.454 40.410 40.800 0.107 0.000 0.929 112 D HN 0.067 nan 8.370 nan 0.000 0.492 113 L N -0.603 120.669 121.223 0.082 0.000 2.465 113 L HA 0.136 4.476 4.340 -0.001 0.000 0.224 113 L C 1.844 178.749 176.870 0.057 0.000 1.145 113 L CA 1.076 55.950 54.840 0.056 0.000 0.834 113 L CB -0.245 41.840 42.059 0.043 0.000 0.944 113 L HN 0.223 nan 8.230 nan 0.000 0.451 114 G N -1.640 107.206 108.800 0.078 0.000 2.179 114 G HA2 -0.216 3.744 3.960 -0.001 0.000 0.220 114 G HA3 -0.216 3.744 3.960 -0.001 0.000 0.220 114 G C 0.450 175.387 174.900 0.062 0.000 0.990 114 G CA -0.213 44.921 45.100 0.056 0.000 0.646 114 G HN 0.299 nan 8.290 nan 0.000 0.517 115 K N 0.060 120.516 120.400 0.094 0.000 2.118 115 K HA 0.567 4.887 4.320 -0.001 0.000 0.254 115 K C 1.088 177.782 176.600 0.157 0.000 0.961 115 K CA -0.327 56.014 56.287 0.092 0.000 0.876 115 K CB 1.666 34.207 32.500 0.068 0.000 1.077 115 K HN 1.272 nan 8.250 nan 0.000 0.440 116 G N 1.496 110.366 108.800 0.116 0.000 2.198 116 G HA2 -0.237 3.723 3.960 -0.001 0.000 0.257 116 G HA3 -0.237 3.723 3.960 -0.001 0.000 0.257 116 G C 0.130 175.102 174.900 0.120 0.000 1.042 116 G CA -0.118 45.070 45.100 0.148 0.000 0.791 116 G HN 0.548 nan 8.290 nan 0.000 0.502 117 L N 1.307 122.537 121.223 0.010 0.000 2.984 117 L HA 0.278 4.618 4.340 -0.001 0.000 0.246 117 L C 1.418 178.230 176.870 -0.095 0.000 1.268 117 L CA 0.425 55.194 54.840 -0.120 0.000 1.054 117 L CB 0.084 42.048 42.059 -0.158 0.000 1.393 117 L HN 0.483 nan 8.230 nan 0.000 0.532 118 T N -4.510 110.018 114.554 -0.042 0.000 2.943 118 T HA 0.316 4.666 4.350 -0.001 0.000 0.284 118 T C 1.516 176.198 174.700 -0.029 0.000 1.015 118 T CA -0.828 61.251 62.100 -0.034 0.000 1.042 118 T CB 2.070 70.931 68.868 -0.012 0.000 1.055 118 T HN -0.173 nan 8.240 nan 0.000 0.500 119 I N 1.878 122.432 120.570 -0.026 0.000 2.163 119 I HA -0.038 4.132 4.170 -0.001 0.000 0.243 119 I C -0.305 175.817 176.117 0.009 0.000 1.085 119 I CA 0.700 61.992 61.300 -0.013 0.000 1.347 119 I CB -2.372 35.622 38.000 -0.010 0.000 1.044 119 I HN 0.606 nan 8.210 nan 0.000 0.408 120 P HA -0.189 nan 4.420 nan 0.000 0.216 120 P C 1.662 178.980 177.300 0.030 0.000 1.150 120 P CA 1.510 64.621 63.100 0.019 0.000 0.837 120 P CB -0.125 31.583 31.700 0.014 0.000 0.786 121 Q N -1.076 118.743 119.800 0.032 0.000 2.167 121 Q HA -0.095 4.245 4.340 -0.001 0.000 0.202 121 Q C 2.198 178.251 176.000 0.088 0.000 0.970 121 Q CA 0.834 56.670 55.803 0.054 0.000 0.855 121 Q CB -0.491 28.282 28.738 0.058 0.000 0.911 121 Q HN 0.147 nan 8.270 nan 0.000 0.438 122 L N 0.035 121.307 121.223 0.082 0.000 2.046 122 L HA -0.183 4.157 4.340 -0.001 0.000 0.208 122 L C 2.331 179.270 176.870 0.116 0.000 1.077 122 L CA 1.904 56.819 54.840 0.124 0.000 0.747 122 L CB -1.038 41.053 42.059 0.054 0.000 0.896 122 L HN 0.226 nan 8.230 nan 0.000 0.432 123 T N -1.665 112.936 114.554 0.078 0.000 2.708 123 T HA -0.239 4.111 4.350 -0.001 0.000 0.266 123 T C 1.841 176.578 174.700 0.062 0.000 1.037 123 T CA 1.367 63.510 62.100 0.071 0.000 1.146 123 T CB -0.265 68.635 68.868 0.053 0.000 0.865 123 T HN 0.359 nan 8.240 nan 0.000 0.435 124 Q N 1.072 120.903 119.800 0.051 0.000 2.002 124 Q HA -0.134 4.205 4.340 -0.001 0.000 0.204 124 Q C 2.888 178.907 176.000 0.031 0.000 0.988 124 Q CA 1.922 57.746 55.803 0.035 0.000 0.843 124 Q CB -0.371 28.384 28.738 0.028 0.000 0.908 124 Q HN 0.694 nan 8.270 nan 0.000 0.420 125 S N 0.107 115.835 115.700 0.047 0.000 2.370 125 S HA -0.167 4.302 4.470 -0.001 0.000 0.226 125 S C 2.078 176.690 174.600 0.019 0.000 1.033 125 S CA 1.239 59.456 58.200 0.028 0.000 1.011 125 S CB -1.104 62.133 63.200 0.063 0.000 0.852 125 S HN 0.496 nan 8.310 nan 0.000 0.457 126 G N 1.471 110.314 108.800 0.072 0.000 2.459 126 G HA2 -0.160 3.799 3.960 -0.001 0.000 0.217 126 G HA3 -0.160 3.799 3.960 -0.001 0.000 0.217 126 G C 1.480 176.417 174.900 0.062 0.000 1.183 126 G CA 1.137 46.288 45.100 0.085 0.000 0.776 126 G HN 0.492 nan 8.290 nan 0.000 0.552 127 V N 0.391 120.335 119.914 0.050 0.000 2.343 127 V HA -0.163 3.956 4.120 -0.001 0.000 0.247 127 V C 3.059 179.152 176.094 -0.002 0.000 1.051 127 V CA 1.466 63.788 62.300 0.036 0.000 1.036 127 V CB -0.299 31.544 31.823 0.032 0.000 0.654 127 V HN 0.249 nan 8.190 nan 0.000 0.451 128 V N -0.428 119.468 119.914 -0.030 0.000 2.407 128 V HA -0.228 3.891 4.120 -0.001 0.000 0.248 128 V C 2.411 178.417 176.094 -0.146 0.000 1.055 128 V CA 1.846 64.094 62.300 -0.087 0.000 1.049 128 V CB -0.398 31.370 31.823 -0.092 0.000 0.662 128 V HN 0.407 nan 8.190 nan 0.000 0.455 129 V N -0.671 119.178 119.914 -0.109 0.000 2.295 129 V HA -0.249 3.871 4.120 -0.001 0.000 0.246 129 V C 2.374 178.424 176.094 -0.075 0.000 1.049 129 V CA 1.873 64.097 62.300 -0.126 0.000 1.024 129 V CB -0.506 31.266 31.823 -0.084 0.000 0.648 129 V HN 0.404 nan 8.190 nan 0.000 0.447 130 L N -0.523 120.714 121.223 0.024 0.000 1.989 130 L HA -0.166 4.173 4.340 -0.001 0.000 0.211 130 L C 2.239 179.137 176.870 0.045 0.000 1.071 130 L CA 1.935 56.834 54.840 0.098 0.000 0.749 130 L CB -0.726 41.405 42.059 0.121 0.000 0.890 130 L HN 0.182 nan 8.230 nan 0.000 0.431 131 I N -1.043 119.520 120.570 -0.012 0.000 2.286 131 I HA -0.289 3.880 4.170 -0.001 0.000 0.248 131 I C 2.500 178.553 176.117 -0.107 0.000 1.115 131 I CA 1.349 62.630 61.300 -0.032 0.000 1.392 131 I CB -0.944 37.029 38.000 -0.046 0.000 1.065 131 I HN 0.266 nan 8.210 nan 0.000 0.418 132 L N -0.080 120.982 121.223 -0.267 0.000 2.141 132 L HA -0.180 4.160 4.340 -0.001 0.000 0.209 132 L C 2.489 179.133 176.870 -0.375 0.000 1.094 132 L CA 1.134 55.647 54.840 -0.546 0.000 0.763 132 L CB -0.551 40.807 42.059 -1.168 0.000 0.908 132 L HN 0.225 nan 8.230 nan 0.000 0.437 133 T N -0.766 113.709 114.554 -0.132 0.000 2.701 133 T HA -0.163 4.187 4.350 -0.001 0.000 0.263 133 T C 1.985 176.745 174.700 0.101 0.000 1.040 133 T CA 1.430 63.587 62.100 0.096 0.000 1.147 133 T CB -0.219 68.660 68.868 0.017 0.000 0.865 133 T HN 0.040 nan 8.240 nan 0.000 0.426 134 V N 1.689 121.695 119.914 0.153 0.000 2.282 134 V HA -0.173 3.946 4.120 -0.001 0.000 0.249 134 V C 2.524 178.769 176.094 0.252 0.000 1.057 134 V CA 1.640 64.120 62.300 0.300 0.000 1.032 134 V CB -0.764 31.224 31.823 0.275 0.000 0.645 134 V HN 0.415 nan 8.190 nan 0.000 0.447 135 L N 0.714 122.020 121.223 0.139 0.000 2.017 135 L HA -0.157 4.183 4.340 -0.001 0.000 0.208 135 L C 2.660 179.624 176.870 0.157 0.000 1.073 135 L CA 2.019 56.929 54.840 0.117 0.000 0.745 135 L CB -0.701 41.377 42.059 0.032 0.000 0.894 135 L HN 0.560 nan 8.230 nan 0.000 0.432 136 S N -2.150 113.661 115.700 0.185 0.000 2.489 136 S HA -0.059 4.411 4.470 -0.001 0.000 0.228 136 S C 1.974 176.698 174.600 0.206 0.000 0.995 136 S CA 0.907 59.251 58.200 0.241 0.000 0.934 136 S CB 0.017 63.482 63.200 0.442 0.000 0.771 136 S HN 0.254 nan 8.310 nan 0.000 0.522 137 S N 1.290 117.124 115.700 0.223 0.000 2.377 137 S HA 0.083 4.553 4.470 -0.001 0.000 0.223 137 S C 1.910 176.719 174.600 0.348 0.000 1.030 137 S CA 0.955 59.288 58.200 0.221 0.000 0.970 137 S CB -0.386 62.943 63.200 0.215 0.000 0.830 137 S HN 0.415 nan 8.310 nan 0.000 0.473 138 V N 1.826 121.991 119.914 0.418 0.000 2.427 138 V HA -0.101 4.019 4.120 -0.001 0.000 0.248 138 V C 2.579 178.832 176.094 0.265 0.000 1.051 138 V CA 1.862 64.387 62.300 0.375 0.000 1.048 138 V CB -1.405 30.596 31.823 0.298 0.000 0.666 138 V HN 0.573 nan 8.190 nan 0.000 0.456 139 G N -0.329 108.594 108.800 0.205 0.000 2.418 139 G HA2 -0.199 3.761 3.960 -0.001 0.000 0.217 139 G HA3 -0.199 3.761 3.960 -0.001 0.000 0.217 139 G C 1.587 176.566 174.900 0.131 0.000 1.158 139 G CA 0.891 46.084 45.100 0.154 0.000 0.771 139 G HN 0.465 nan 8.290 nan 0.000 0.545 140 L N 0.458 121.751 121.223 0.116 0.000 2.131 140 L HA 0.119 4.458 4.340 -0.001 0.000 0.206 140 L C 3.343 180.243 176.870 0.049 0.000 1.087 140 L CA 0.673 55.556 54.840 0.070 0.000 0.767 140 L CB -0.289 41.795 42.059 0.041 0.000 0.917 140 L HN 0.285 nan 8.230 nan 0.000 0.441 141 A N 0.325 123.162 122.820 0.029 0.000 2.024 141 A HA -0.057 4.262 4.320 -0.001 0.000 0.220 141 A C 1.474 179.069 177.584 0.017 0.000 1.164 141 A CA 1.465 53.427 52.037 -0.125 0.000 0.643 141 A CB -0.536 18.169 19.000 -0.492 0.000 0.806 141 A HN 0.325 nan 8.150 nan 0.000 0.451 142 A N -0.103 122.831 122.820 0.190 0.000 2.736 142 A HA 0.694 5.013 4.320 -0.001 0.000 0.335 142 A C 0.008 177.671 177.584 0.133 0.000 1.446 142 A CA -0.295 51.885 52.037 0.239 0.000 1.028 142 A CB -0.153 19.016 19.000 0.282 0.000 1.154 142 A HN 0.329 nan 8.150 nan 0.000 0.507 143 M N 0.000 119.661 119.600 0.101 0.000 2.572 143 M HA 0.000 4.480 4.480 -0.001 0.000 0.227 143 M CA 0.000 55.342 55.300 0.070 0.000 0.988 143 M CB 0.000 32.632 32.600 0.054 0.000 1.302 143 M HN 0.000 nan 8.290 nan 0.000 0.411