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 2d3r_1_C DATA FIRST_RESID 1 DATA SEQUENCE ADTIVAVELD TYPNTDIGDP NYQHIGINIK SIRSKATTRW NVQDGKVGTA DATA SEQUENCE HISYNSVAKR LSAIVSYPGG SSATVSYDVD LNNILPEWVR VGLSASTGLY DATA SEQUENCE KETNTILSWS FTSKLKTNST ADAQSLHFTF NQFSQNPKDL ILQGDASTDS DATA SEQUENCE DGNLQLTRVS NGSPQSNSVG RALYYAPVHV WDKSAVVASF DATFTFLIKS DATA SEQUENCE TDSDIADGIA FFIANTDSSI PHGSGGRLLG LFPDAN 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.610 177.584 0.043 0.000 1.274 1 A CA 0.000 52.061 52.037 0.039 0.000 0.836 1 A CB 0.000 19.026 19.000 0.043 0.000 0.831 2 D N 0.283 120.711 120.400 0.047 0.000 3.585 2 D HA -0.051 4.592 4.640 0.005 0.000 0.251 2 D C -0.231 176.107 176.300 0.063 0.000 1.065 2 D CA 1.181 55.210 54.000 0.047 0.000 1.048 2 D CB -1.348 39.475 40.800 0.038 0.000 0.952 2 D HN 0.700 nan 8.370 nan 0.000 0.421 3 T N 2.127 116.718 114.554 0.061 0.000 2.902 3 T HA 0.374 4.727 4.350 0.005 0.000 0.301 3 T C 0.685 175.425 174.700 0.067 0.000 1.012 3 T CA 0.015 62.157 62.100 0.071 0.000 1.151 3 T CB 0.656 69.557 68.868 0.056 0.000 0.946 3 T HN 0.269 nan 8.240 nan 0.000 0.542 4 I N 2.770 123.405 120.570 0.109 0.000 2.710 4 I HA 0.261 4.434 4.170 0.005 0.000 0.290 4 I C -0.963 175.239 176.117 0.142 0.000 1.318 4 I CA -0.763 60.589 61.300 0.087 0.000 1.045 4 I CB 2.234 40.204 38.000 -0.051 0.000 1.307 4 I HN 0.322 nan 8.210 nan 0.000 0.424 5 V N 4.603 124.571 119.914 0.091 0.000 2.487 5 V HA 0.879 5.001 4.120 0.005 0.000 0.298 5 V C 0.004 176.162 176.094 0.106 0.000 1.028 5 V CA -0.262 62.103 62.300 0.108 0.000 0.860 5 V CB 1.794 33.662 31.823 0.076 0.000 0.991 5 V HN 0.903 nan 8.190 nan 0.000 0.427 6 A N 4.400 127.314 122.820 0.157 0.000 2.527 6 A HA 0.941 5.263 4.320 0.005 0.000 0.293 6 A C -1.455 176.259 177.584 0.217 0.000 1.117 6 A CA -0.617 51.519 52.037 0.164 0.000 0.723 6 A CB 2.259 21.323 19.000 0.107 0.000 1.313 6 A HN 0.596 nan 8.150 nan 0.000 0.411 7 V N 1.800 121.874 119.914 0.267 0.000 2.444 7 V HA 0.438 4.561 4.120 0.005 0.000 0.294 7 V C -0.394 175.782 176.094 0.136 0.000 1.022 7 V CA -0.372 62.060 62.300 0.221 0.000 0.850 7 V CB 1.351 33.345 31.823 0.285 0.000 0.992 7 V HN 0.994 nan 8.190 nan 0.000 0.426 8 E N 5.374 125.616 120.200 0.070 0.000 2.166 8 E HA 0.621 4.974 4.350 0.005 0.000 0.275 8 E C -1.405 175.136 176.600 -0.100 0.000 0.941 8 E CA -0.941 55.463 56.400 0.006 0.000 0.784 8 E CB 1.827 31.553 29.700 0.043 0.000 1.115 8 E HN 0.337 nan 8.360 nan 0.000 0.399 9 L N 3.568 124.680 121.223 -0.184 0.000 2.353 9 L HA 0.246 4.588 4.340 0.005 0.000 0.269 9 L C -0.479 176.339 176.870 -0.087 0.000 1.085 9 L CA -0.223 54.394 54.840 -0.371 0.000 0.938 9 L CB 0.358 42.015 42.059 -0.670 0.000 1.312 9 L HN 0.653 nan 8.230 nan 0.000 0.429 10 D N 1.017 121.354 120.400 -0.104 0.000 2.316 10 D HA 0.158 4.801 4.640 0.005 0.000 0.245 10 D C 1.060 177.374 176.300 0.023 0.000 1.171 10 D CA 0.075 53.978 54.000 -0.162 0.000 0.856 10 D CB 1.382 41.780 40.800 -0.670 0.000 1.090 10 D HN 0.563 nan 8.370 nan 0.000 0.476 11 T N 0.934 115.569 114.554 0.136 0.000 3.054 11 T HA 0.125 4.478 4.350 0.005 0.000 0.255 11 T C 0.206 175.007 174.700 0.170 0.000 1.035 11 T CA -0.216 61.979 62.100 0.158 0.000 0.941 11 T CB -0.114 68.856 68.868 0.171 0.000 1.026 11 T HN 0.343 nan 8.240 nan 0.000 0.533 12 Y N 2.098 122.420 120.300 0.038 0.000 2.396 12 Y HA 0.513 5.065 4.550 0.004 0.000 0.332 12 Y C -3.122 172.826 175.900 0.079 0.000 1.034 12 Y CA -2.586 55.539 58.100 0.041 0.000 1.057 12 Y CB 2.430 40.916 38.460 0.043 0.000 1.220 12 Y HN -0.082 nan 8.280 nan 0.000 0.440 13 P HA 0.273 nan 4.420 nan 0.000 0.284 13 P C -1.579 175.621 177.300 -0.167 0.000 1.432 13 P CA -0.403 62.611 63.100 -0.144 0.000 0.929 13 P CB 0.236 31.821 31.700 -0.192 0.000 1.158 14 N N 1.211 119.944 118.700 0.054 0.000 2.868 14 N HA 0.075 4.818 4.740 0.005 0.000 0.252 14 N C 1.215 176.729 175.510 0.008 0.000 1.130 14 N CA -0.328 52.777 53.050 0.092 0.000 1.026 14 N CB -0.107 38.483 38.487 0.172 0.000 1.335 14 N HN 0.284 nan 8.380 nan 0.000 0.516 15 T N -2.397 112.133 114.554 -0.040 0.000 2.897 15 T HA -0.242 4.111 4.350 0.005 0.000 0.271 15 T C 1.337 176.014 174.700 -0.038 0.000 1.084 15 T CA 1.135 63.196 62.100 -0.066 0.000 1.123 15 T CB -0.151 68.673 68.868 -0.073 0.000 0.865 15 T HN 0.498 nan 8.240 nan 0.000 0.496 16 D N 2.885 123.280 120.400 -0.008 0.000 2.219 16 D HA -0.112 4.531 4.640 0.005 0.000 0.205 16 D C 1.654 177.948 176.300 -0.010 0.000 0.970 16 D CA 0.725 54.724 54.000 -0.003 0.000 0.851 16 D CB -0.482 40.327 40.800 0.016 0.000 0.943 16 D HN 0.743 nan 8.370 nan 0.000 0.488 17 I N -4.060 116.506 120.570 -0.007 0.000 3.805 17 I HA 0.572 4.745 4.170 0.005 0.000 0.337 17 I C 1.061 177.153 176.117 -0.042 0.000 1.539 17 I CA -0.216 61.073 61.300 -0.019 0.000 1.176 17 I CB 0.327 38.326 38.000 -0.002 0.000 1.248 17 I HN 0.026 nan 8.210 nan 0.000 0.437 18 G N 0.760 109.524 108.800 -0.059 0.000 2.153 18 G HA2 -0.260 3.703 3.960 0.005 0.000 0.252 18 G HA3 -0.260 3.703 3.960 0.005 0.000 0.252 18 G C -0.207 174.609 174.900 -0.139 0.000 0.994 18 G CA 0.218 45.263 45.100 -0.091 0.000 0.698 18 G HN 0.542 nan 8.290 nan 0.000 0.521 19 D N 1.419 121.739 120.400 -0.134 0.000 2.382 19 D HA 0.410 5.053 4.640 0.005 0.000 0.245 19 D C -1.295 174.789 176.300 -0.360 0.000 1.120 19 D CA -0.948 52.903 54.000 -0.247 0.000 0.890 19 D CB 1.133 41.900 40.800 -0.056 0.000 1.201 19 D HN 0.222 nan 8.370 nan 0.000 0.433 20 P HA 0.053 nan 4.420 nan 0.000 0.274 20 P C 0.050 176.920 177.300 -0.715 0.000 1.237 20 P CA -0.460 62.209 63.100 -0.719 0.000 0.793 20 P CB 0.616 31.645 31.700 -1.118 0.000 0.977 21 N N 1.188 119.568 118.700 -0.533 0.000 2.906 21 N HA 0.048 4.791 4.740 0.005 0.000 0.282 21 N C -1.015 174.453 175.510 -0.071 0.000 1.293 21 N CA -0.061 52.849 53.050 -0.234 0.000 1.059 21 N CB -1.340 37.095 38.487 -0.086 0.000 1.388 21 N HN 0.328 nan 8.380 nan 0.000 0.533 22 Y N -3.342 116.955 120.300 -0.005 0.000 2.662 22 Y HA 0.320 4.873 4.550 0.004 0.000 0.334 22 Y C -0.658 175.317 175.900 0.124 0.000 1.185 22 Y CA -1.436 56.676 58.100 0.021 0.000 1.074 22 Y CB 0.269 38.746 38.460 0.029 0.000 1.330 22 Y HN -0.127 nan 8.280 nan 0.000 0.458 23 Q N 3.584 123.564 119.800 0.299 0.000 2.349 23 Q HA 0.247 4.589 4.340 0.005 0.000 0.287 23 Q C -0.337 175.972 176.000 0.515 0.000 1.044 23 Q CA 0.569 56.532 55.803 0.266 0.000 0.918 23 Q CB 0.306 29.076 28.738 0.054 0.000 1.242 23 Q HN 0.855 nan 8.270 nan 0.000 0.405 24 H N -0.159 119.160 119.070 0.415 0.000 2.960 24 H HA 0.508 5.066 4.556 0.005 0.000 0.323 24 H C -1.502 174.063 175.328 0.394 0.000 1.326 24 H CA -1.029 55.287 56.048 0.447 0.000 1.124 24 H CB 1.223 31.161 29.762 0.292 0.000 1.853 24 H HN 0.498 nan 8.280 nan 0.000 0.536 25 I N 1.123 121.896 120.570 0.339 0.000 2.436 25 I HA 0.608 4.781 4.170 0.005 0.000 0.289 25 I C -0.342 175.887 176.117 0.185 0.000 1.010 25 I CA 0.112 61.456 61.300 0.073 0.000 1.098 25 I CB 1.090 39.010 38.000 -0.134 0.000 1.266 25 I HN 0.930 nan 8.210 nan 0.000 0.434 26 G N 7.068 115.953 108.800 0.141 0.000 2.642 26 G HA2 0.692 4.655 3.960 0.005 0.000 0.293 26 G HA3 0.692 4.655 3.960 0.005 0.000 0.293 26 G C -1.579 173.381 174.900 0.100 0.000 1.341 26 G CA -0.542 44.651 45.100 0.156 0.000 0.916 26 G HN 0.459 nan 8.290 nan 0.000 0.474 27 I N 1.455 122.065 120.570 0.067 0.000 2.362 27 I HA 0.281 4.454 4.170 0.005 0.000 0.289 27 I C -0.923 175.189 176.117 -0.008 0.000 0.994 27 I CA -0.931 60.402 61.300 0.056 0.000 1.158 27 I CB 1.841 39.879 38.000 0.063 0.000 1.315 27 I HN 0.177 nan 8.210 nan 0.000 0.451 28 N N 7.880 126.614 118.700 0.057 0.000 2.408 28 N HA 0.560 5.302 4.740 0.005 0.000 0.280 28 N C -0.786 174.765 175.510 0.068 0.000 1.002 28 N CA -0.311 52.771 53.050 0.053 0.000 0.907 28 N CB 2.165 40.766 38.487 0.190 0.000 1.161 28 N HN 0.453 nan 8.380 nan 0.000 0.488 29 I N 2.028 122.588 120.570 -0.017 0.000 2.495 29 I HA 0.161 4.334 4.170 0.005 0.000 0.277 29 I C 0.463 176.580 176.117 -0.000 0.000 1.045 29 I CA -0.327 60.987 61.300 0.023 0.000 1.135 29 I CB 0.614 38.622 38.000 0.013 0.000 1.241 29 I HN 0.467 nan 8.210 nan 0.000 0.469 30 K N 1.292 121.747 120.400 0.092 0.000 3.529 30 K HA -0.198 4.125 4.320 0.005 0.000 0.313 30 K C 0.141 176.605 176.600 -0.226 0.000 1.316 30 K CA 1.119 57.450 56.287 0.072 0.000 0.988 30 K CB -0.767 31.754 32.500 0.035 0.000 1.252 30 K HN 0.594 nan 8.250 nan 0.000 0.438 31 S N -0.791 114.581 115.700 -0.547 0.000 2.556 31 S HA 0.480 4.953 4.470 0.005 0.000 0.271 31 S C 0.224 174.160 174.600 -1.106 0.000 1.135 31 S CA -0.737 56.922 58.200 -0.901 0.000 0.858 31 S CB 1.793 64.743 63.200 -0.417 0.000 1.114 31 S HN 0.185 nan 8.310 nan 0.000 0.468 32 I N 2.787 122.705 120.570 -1.087 0.000 2.676 32 I HA 0.208 4.381 4.170 0.005 0.000 0.259 32 I C 1.104 177.102 176.117 -0.197 0.000 1.194 32 I CA 0.899 61.944 61.300 -0.425 0.000 1.473 32 I CB -0.069 37.851 38.000 -0.134 0.000 1.096 32 I HN 0.594 nan 8.210 nan 0.000 0.443 33 R N 1.210 121.574 120.500 -0.228 0.000 2.387 33 R HA 0.157 4.500 4.340 0.005 0.000 0.321 33 R C 0.183 176.396 176.300 -0.144 0.000 1.174 33 R CA -0.142 55.869 56.100 -0.147 0.000 1.002 33 R CB -0.061 30.156 30.300 -0.138 0.000 1.028 33 R HN 0.209 nan 8.270 nan 0.000 0.482 34 S N 3.018 118.661 115.700 -0.096 0.000 2.575 34 S HA -0.034 4.439 4.470 0.005 0.000 0.295 34 S C 1.191 175.698 174.600 -0.155 0.000 1.267 34 S CA -0.111 58.035 58.200 -0.090 0.000 1.074 34 S CB 0.692 63.884 63.200 -0.014 0.000 0.829 34 S HN 0.475 nan 8.310 nan 0.000 0.497 35 K N 1.160 121.403 120.400 -0.260 0.000 2.283 35 K HA 0.027 4.350 4.320 0.005 0.000 0.202 35 K C 0.640 177.030 176.600 -0.349 0.000 1.048 35 K CA 0.629 56.654 56.287 -0.437 0.000 0.948 35 K CB -0.034 31.913 32.500 -0.922 0.000 0.742 35 K HN 0.708 nan 8.250 nan 0.000 0.458 36 A N 0.771 123.470 122.820 -0.201 0.000 2.547 36 A HA 0.479 4.802 4.320 0.005 0.000 0.297 36 A C -0.635 176.965 177.584 0.026 0.000 1.056 36 A CA -0.658 51.364 52.037 -0.024 0.000 0.688 36 A CB 1.496 20.554 19.000 0.096 0.000 1.282 36 A HN 0.101 nan 8.150 nan 0.000 0.400 37 T N -1.040 113.549 114.554 0.059 0.000 2.903 37 T HA 0.876 5.228 4.350 0.005 0.000 0.299 37 T C -0.465 174.329 174.700 0.157 0.000 1.093 37 T CA -0.485 61.680 62.100 0.108 0.000 1.002 37 T CB 1.823 70.709 68.868 0.030 0.000 1.127 37 T HN 0.920 nan 8.240 nan 0.000 0.488 38 T N 0.936 115.621 114.554 0.218 0.000 2.903 38 T HA 0.550 4.903 4.350 0.005 0.000 0.299 38 T C -0.392 174.512 174.700 0.340 0.000 1.093 38 T CA -0.975 61.263 62.100 0.231 0.000 1.002 38 T CB 1.833 70.799 68.868 0.164 0.000 1.127 38 T HN 0.774 nan 8.240 nan 0.000 0.488 39 R N 0.897 121.556 120.500 0.265 0.000 2.458 39 R HA 0.172 4.515 4.340 0.005 0.000 0.303 39 R C -1.246 175.247 176.300 0.321 0.000 1.013 39 R CA -0.092 56.135 56.100 0.211 0.000 1.026 39 R CB 0.309 30.506 30.300 -0.171 0.000 0.948 39 R HN 0.650 nan 8.270 nan 0.000 0.417 40 W N 4.418 125.824 121.300 0.177 0.000 2.799 40 W HA 0.378 5.041 4.660 0.004 0.000 0.349 40 W C -1.328 175.276 176.519 0.141 0.000 1.100 40 W CA -1.023 56.410 57.345 0.147 0.000 1.174 40 W CB 1.429 30.974 29.460 0.142 0.000 1.427 40 W HN 0.432 nan 8.180 nan 0.000 0.547 41 N N 3.504 121.959 118.700 -0.409 0.000 2.573 41 N HA 0.259 5.002 4.740 0.005 0.000 0.262 41 N C -0.898 174.147 175.510 -0.776 0.000 1.029 41 N CA -0.407 52.358 53.050 -0.475 0.000 0.882 41 N CB 1.687 40.077 38.487 -0.161 0.000 1.204 41 N HN 0.136 nan 8.380 nan 0.000 0.519 42 V N 1.577 120.917 119.914 -0.956 0.000 3.178 42 V HA -0.023 4.100 4.120 0.005 0.000 0.306 42 V C 0.870 176.730 176.094 -0.390 0.000 1.107 42 V CA 0.339 62.232 62.300 -0.679 0.000 1.195 42 V CB 0.534 32.075 31.823 -0.469 0.000 0.993 42 V HN 0.587 nan 8.190 nan 0.000 0.493 43 Q N 1.413 120.961 119.800 -0.420 0.000 3.230 43 Q HA 0.151 4.493 4.340 0.005 0.000 0.303 43 Q C -0.502 175.300 176.000 -0.331 0.000 0.884 43 Q CA -0.403 55.081 55.803 -0.531 0.000 0.859 43 Q CB 0.559 28.656 28.738 -1.069 0.000 1.432 43 Q HN 0.884 nan 8.270 nan 0.000 0.403 44 D N 0.093 120.398 120.400 -0.158 0.000 2.752 44 D HA -0.121 4.522 4.640 0.005 0.000 0.225 44 D C 1.058 177.327 176.300 -0.052 0.000 1.104 44 D CA 2.628 56.595 54.000 -0.055 0.000 0.832 44 D CB 0.564 41.342 40.800 -0.036 0.000 1.161 44 D HN 0.829 nan 8.370 nan 0.000 0.505 45 G N 3.316 112.120 108.800 0.007 0.000 2.234 45 G HA2 -0.222 3.740 3.960 0.005 0.000 0.235 45 G HA3 -0.222 3.740 3.960 0.005 0.000 0.235 45 G C 0.169 175.080 174.900 0.019 0.000 0.997 45 G CA 0.184 45.292 45.100 0.014 0.000 0.623 45 G HN 0.557 nan 8.290 nan 0.000 0.514 46 K N 0.738 121.135 120.400 -0.005 0.000 2.110 46 K HA 0.677 5.000 4.320 0.005 0.000 0.263 46 K C 0.424 177.123 176.600 0.165 0.000 0.975 46 K CA -0.888 55.415 56.287 0.026 0.000 0.895 46 K CB 1.812 34.233 32.500 -0.131 0.000 1.060 46 K HN 0.159 nan 8.250 nan 0.000 0.448 47 V N 2.395 122.368 119.914 0.099 0.000 2.470 47 V HA 0.258 4.381 4.120 0.005 0.000 0.276 47 V C 0.985 177.003 176.094 -0.127 0.000 1.040 47 V CA -0.137 62.156 62.300 -0.012 0.000 1.008 47 V CB 0.591 32.408 31.823 -0.009 0.000 0.990 47 V HN 0.813 nan 8.190 nan 0.000 0.477 48 G N 3.787 112.156 108.800 -0.718 0.000 2.491 48 G HA2 0.705 4.668 3.960 0.005 0.000 0.327 48 G HA3 0.705 4.668 3.960 0.005 0.000 0.327 48 G C -0.568 173.727 174.900 -1.008 0.000 1.189 48 G CA -0.432 43.882 45.100 -1.311 0.000 0.956 48 G HN 0.606 nan 8.290 nan 0.000 0.491 49 T N -0.526 113.662 114.554 -0.611 0.000 2.893 49 T HA 0.688 5.041 4.350 0.005 0.000 0.293 49 T C -0.517 173.945 174.700 -0.397 0.000 1.027 49 T CA -0.219 61.623 62.100 -0.429 0.000 0.988 49 T CB 1.900 70.576 68.868 -0.319 0.000 1.043 49 T HN 1.022 nan 8.240 nan 0.000 0.461 50 A N 2.483 124.879 122.820 -0.706 0.000 2.359 50 A HA 0.713 5.036 4.320 0.005 0.000 0.303 50 A C -0.998 176.179 177.584 -0.679 0.000 1.066 50 A CA -0.800 50.818 52.037 -0.698 0.000 0.730 50 A CB 0.860 19.218 19.000 -1.070 0.000 1.211 50 A HN 0.921 nan 8.150 nan 0.000 0.439 51 H N 2.443 121.406 119.070 -0.178 0.000 2.539 51 H HA 0.532 5.090 4.556 0.004 0.000 0.332 51 H C -1.104 174.186 175.328 -0.063 0.000 1.031 51 H CA -0.183 55.806 56.048 -0.097 0.000 1.206 51 H CB 1.514 31.232 29.762 -0.074 0.000 1.446 51 H HN 0.539 nan 8.280 nan 0.000 0.496 52 I N 1.569 122.170 120.570 0.051 0.000 2.509 52 I HA 0.303 4.475 4.170 0.005 0.000 0.293 52 I C 0.029 176.171 176.117 0.042 0.000 1.020 52 I CA -0.383 60.954 61.300 0.062 0.000 1.088 52 I CB 2.052 40.089 38.000 0.063 0.000 1.267 52 I HN 0.317 nan 8.210 nan 0.000 0.430 53 S N 4.058 119.760 115.700 0.002 0.000 2.547 53 S HA 0.649 5.122 4.470 0.005 0.000 0.281 53 S C -1.643 172.837 174.600 -0.200 0.000 1.118 53 S CA -0.596 57.520 58.200 -0.140 0.000 0.947 53 S CB 1.740 64.878 63.200 -0.104 0.000 1.053 53 S HN 0.508 nan 8.310 nan 0.000 0.482 54 Y N 2.701 122.592 120.300 -0.682 0.000 2.544 54 Y HA 0.594 5.147 4.550 0.004 0.000 0.342 54 Y C -1.264 174.386 175.900 -0.417 0.000 1.062 54 Y CA -0.674 57.094 58.100 -0.554 0.000 1.023 54 Y CB 1.462 39.517 38.460 -0.674 0.000 1.308 54 Y HN 0.646 nan 8.280 nan 0.000 0.457 55 N N 2.614 120.676 118.700 -1.063 0.000 2.371 55 N HA 0.124 4.867 4.740 0.005 0.000 0.291 55 N C 0.101 175.035 175.510 -0.960 0.000 1.053 55 N CA 0.403 53.002 53.050 -0.752 0.000 0.870 55 N CB 2.230 40.477 38.487 -0.401 0.000 1.503 55 N HN 0.827 nan 8.380 nan 0.000 0.485 56 S N 2.057 117.444 115.700 -0.522 0.000 2.419 56 S HA -0.117 4.356 4.470 0.005 0.000 0.235 56 S C 1.652 176.160 174.600 -0.153 0.000 1.019 56 S CA 1.302 59.372 58.200 -0.217 0.000 0.982 56 S CB -0.278 62.983 63.200 0.102 0.000 0.789 56 S HN 0.330 nan 8.310 nan 0.000 0.490 57 V N 2.087 121.907 119.914 -0.158 0.000 2.302 57 V HA 0.108 4.231 4.120 0.005 0.000 0.243 57 V C 3.128 179.149 176.094 -0.121 0.000 1.036 57 V CA 1.375 63.616 62.300 -0.098 0.000 1.020 57 V CB -1.499 30.278 31.823 -0.077 0.000 0.657 57 V HN 0.631 nan 8.190 nan 0.000 0.453 58 A N -1.162 121.552 122.820 -0.176 0.000 2.014 58 A HA -0.101 4.222 4.320 0.005 0.000 0.218 58 A C 1.543 179.039 177.584 -0.146 0.000 1.163 58 A CA 1.297 53.244 52.037 -0.150 0.000 0.652 58 A CB -0.362 18.543 19.000 -0.158 0.000 0.808 58 A HN 0.587 nan 8.150 nan 0.000 0.449 59 K N -2.054 118.207 120.400 -0.233 0.000 3.274 59 K HA -0.215 4.108 4.320 0.005 0.000 0.300 59 K C 0.273 176.912 176.600 0.065 0.000 1.230 59 K CA 1.185 57.433 56.287 -0.065 0.000 0.884 59 K CB -1.258 31.250 32.500 0.014 0.000 1.242 59 K HN 0.665 nan 8.250 nan 0.000 0.467 60 R N 1.515 121.994 120.500 -0.035 0.000 2.255 60 R HA 0.333 4.676 4.340 0.005 0.000 0.326 60 R C -0.879 175.529 176.300 0.180 0.000 0.986 60 R CA -0.685 55.451 56.100 0.059 0.000 0.847 60 R CB 0.691 30.988 30.300 -0.005 0.000 1.111 60 R HN 0.108 nan 8.270 nan 0.000 0.452 61 L N 4.586 125.985 121.223 0.294 0.000 2.255 61 L HA 0.421 4.764 4.340 0.005 0.000 0.289 61 L C -1.184 175.809 176.870 0.204 0.000 1.046 61 L CA 0.253 55.281 54.840 0.313 0.000 0.816 61 L CB 1.367 43.620 42.059 0.324 0.000 1.197 61 L HN 0.771 nan 8.230 nan 0.000 0.427 62 S N 3.773 119.558 115.700 0.141 0.000 2.526 62 S HA 1.003 5.476 4.470 0.005 0.000 0.293 62 S C -0.573 174.084 174.600 0.095 0.000 1.092 62 S CA -0.412 57.850 58.200 0.103 0.000 0.980 62 S CB 1.821 65.054 63.200 0.054 0.000 1.048 62 S HN 0.982 nan 8.310 nan 0.000 0.483 63 A N 1.631 124.502 122.820 0.086 0.000 2.515 63 A HA 0.907 5.229 4.320 0.005 0.000 0.296 63 A C -1.184 176.421 177.584 0.036 0.000 1.094 63 A CA -0.892 51.184 52.037 0.065 0.000 0.718 63 A CB 1.365 20.410 19.000 0.074 0.000 1.307 63 A HN 1.267 nan 8.150 nan 0.000 0.408 64 I N 1.248 121.834 120.570 0.026 0.000 2.607 64 I HA 0.647 4.819 4.170 0.005 0.000 0.290 64 I C -1.474 174.639 176.117 -0.007 0.000 1.129 64 I CA -0.869 60.444 61.300 0.023 0.000 1.042 64 I CB 2.033 40.061 38.000 0.047 0.000 1.242 64 I HN 0.805 nan 8.210 nan 0.000 0.421 65 V N 3.736 123.608 119.914 -0.070 0.000 2.588 65 V HA 0.882 5.004 4.120 0.005 0.000 0.304 65 V C -0.613 175.468 176.094 -0.021 0.000 1.042 65 V CA -0.176 62.046 62.300 -0.131 0.000 0.877 65 V CB 1.403 32.997 31.823 -0.382 0.000 0.996 65 V HN 0.771 nan 8.190 nan 0.000 0.425 66 S N 4.021 119.696 115.700 -0.042 0.000 2.538 66 S HA 0.811 5.284 4.470 0.005 0.000 0.288 66 S C -1.338 173.198 174.600 -0.106 0.000 1.108 66 S CA -0.637 57.572 58.200 0.014 0.000 0.971 66 S CB 1.408 64.649 63.200 0.069 0.000 1.041 66 S HN 0.729 nan 8.310 nan 0.000 0.483 67 Y N 1.270 121.649 120.300 0.131 0.000 2.420 67 Y HA 0.547 5.100 4.550 0.005 0.000 0.334 67 Y C -2.446 173.479 175.900 0.043 0.000 1.094 67 Y CA -2.160 55.979 58.100 0.065 0.000 1.126 67 Y CB 0.946 39.460 38.460 0.090 0.000 1.217 67 Y HN 0.463 nan 8.280 nan 0.000 0.462 68 P HA 0.238 nan 4.420 nan 0.000 0.268 68 P C 0.498 177.857 177.300 0.099 0.000 1.204 68 P CA 0.855 64.022 63.100 0.111 0.000 0.768 68 P CB 0.652 32.400 31.700 0.080 0.000 0.842 69 G N 1.416 110.260 108.800 0.074 0.000 2.227 69 G HA2 0.086 4.049 3.960 0.005 0.000 0.168 69 G HA3 0.086 4.049 3.960 0.005 0.000 0.168 69 G C 0.735 175.670 174.900 0.060 0.000 1.006 69 G CA 0.222 45.356 45.100 0.057 0.000 0.684 69 G HN 0.999 nan 8.290 nan 0.000 0.489 70 G N -0.794 108.050 108.800 0.074 0.000 2.232 70 G HA2 0.030 3.993 3.960 0.005 0.000 0.226 70 G HA3 0.030 3.993 3.960 0.005 0.000 0.226 70 G C 0.613 175.565 174.900 0.086 0.000 0.996 70 G CA 1.194 46.333 45.100 0.066 0.000 0.626 70 G HN 2.092 nan 8.290 nan 0.000 0.509 71 S N 0.919 116.688 115.700 0.115 0.000 2.429 71 S HA 0.585 5.058 4.470 0.005 0.000 0.292 71 S C 0.332 175.055 174.600 0.205 0.000 1.183 71 S CA 1.069 59.356 58.200 0.147 0.000 1.088 71 S CB 0.225 63.514 63.200 0.149 0.000 1.018 71 S HN 1.906 nan 8.310 nan 0.000 0.511 72 S N 3.653 119.458 115.700 0.175 0.000 2.579 72 S HA 0.843 5.316 4.470 0.005 0.000 0.272 72 S C -0.887 173.814 174.600 0.169 0.000 1.141 72 S CA -0.555 57.753 58.200 0.181 0.000 0.843 72 S CB 1.530 64.799 63.200 0.116 0.000 1.122 72 S HN 1.125 nan 8.310 nan 0.000 0.468 73 A N 1.520 124.439 122.820 0.165 0.000 2.374 73 A HA 0.921 5.244 4.320 0.005 0.000 0.317 73 A C 0.034 177.660 177.584 0.070 0.000 1.094 73 A CA -0.431 51.689 52.037 0.138 0.000 0.765 73 A CB 1.497 20.625 19.000 0.214 0.000 1.268 73 A HN 1.705 nan 8.150 nan 0.000 0.438 74 T N -1.449 113.147 114.554 0.069 0.000 2.887 74 T HA 0.727 5.080 4.350 0.005 0.000 0.288 74 T C -0.978 173.763 174.700 0.068 0.000 1.021 74 T CA -0.712 61.420 62.100 0.053 0.000 1.000 74 T CB 1.379 70.273 68.868 0.043 0.000 1.034 74 T HN 1.753 nan 8.240 nan 0.000 0.467 75 V N 1.926 121.882 119.914 0.069 0.000 3.012 75 V HA 0.864 4.987 4.120 0.005 0.000 0.307 75 V C -1.470 174.687 176.094 0.104 0.000 1.166 75 V CA -0.187 62.169 62.300 0.092 0.000 0.974 75 V CB 2.389 34.273 31.823 0.103 0.000 1.040 75 V HN 1.552 nan 8.190 nan 0.000 0.428 76 S N 5.224 121.000 115.700 0.127 0.000 2.543 76 S HA 0.748 5.220 4.470 0.005 0.000 0.271 76 S C -1.369 173.362 174.600 0.218 0.000 1.148 76 S CA -0.583 57.707 58.200 0.151 0.000 0.914 76 S CB 1.668 64.927 63.200 0.098 0.000 1.096 76 S HN 1.097 nan 8.310 nan 0.000 0.471 77 Y N 1.035 121.383 120.300 0.080 0.000 2.753 77 Y HA 0.782 5.335 4.550 0.004 0.000 0.324 77 Y C -1.432 174.521 175.900 0.088 0.000 1.147 77 Y CA -0.898 57.247 58.100 0.075 0.000 1.173 77 Y CB 1.946 40.452 38.460 0.077 0.000 1.361 77 Y HN 0.817 nan 8.280 nan 0.000 0.545 78 D N 1.658 121.691 120.400 -0.611 0.000 2.354 78 D HA 0.442 5.085 4.640 0.005 0.000 0.230 78 D C -2.041 173.975 176.300 -0.473 0.000 1.361 78 D CA 0.151 53.936 54.000 -0.358 0.000 0.992 78 D CB 1.210 41.811 40.800 -0.331 0.000 1.409 78 D HN 0.474 nan 8.370 nan 0.000 0.573 79 V N 2.832 122.676 119.914 -0.117 0.000 3.036 79 V HA 0.320 4.443 4.120 0.005 0.000 0.288 79 V C -1.839 174.317 176.094 0.103 0.000 1.407 79 V CA -0.757 61.535 62.300 -0.014 0.000 0.983 79 V CB 2.317 34.225 31.823 0.143 0.000 1.128 79 V HN 0.425 nan 8.190 nan 0.000 0.439 80 D N 5.179 125.616 120.400 0.062 0.000 2.441 80 D HA 0.314 4.957 4.640 0.005 0.000 0.221 80 D C 1.074 177.385 176.300 0.018 0.000 1.156 80 D CA -0.089 53.957 54.000 0.076 0.000 0.896 80 D CB 1.075 41.879 40.800 0.007 0.000 1.028 80 D HN 0.570 nan 8.370 nan 0.000 0.509 81 L N 2.999 124.221 121.223 -0.001 0.000 2.362 81 L HA -0.112 4.231 4.340 0.005 0.000 0.219 81 L C 1.724 178.535 176.870 -0.097 0.000 1.134 81 L CA 0.174 54.939 54.840 -0.124 0.000 0.807 81 L CB -0.265 41.547 42.059 -0.412 0.000 0.927 81 L HN 0.282 nan 8.230 nan 0.000 0.447 82 N N 0.617 119.221 118.700 -0.159 0.000 2.137 82 N HA -0.188 4.554 4.740 0.005 0.000 0.190 82 N C 1.507 176.862 175.510 -0.259 0.000 1.017 82 N CA 1.287 54.099 53.050 -0.396 0.000 0.859 82 N CB -0.238 37.801 38.487 -0.747 0.000 1.002 82 N HN 0.374 nan 8.380 nan 0.000 0.428 83 N N -0.182 118.423 118.700 -0.159 0.000 2.395 83 N HA 0.046 4.789 4.740 0.005 0.000 0.175 83 N C 1.400 176.888 175.510 -0.035 0.000 1.029 83 N CA 0.331 53.327 53.050 -0.090 0.000 0.897 83 N CB 0.191 38.638 38.487 -0.067 0.000 0.991 83 N HN 0.222 nan 8.380 nan 0.000 0.441 84 I N 1.198 121.753 120.570 -0.025 0.000 2.296 84 I HA 0.030 4.203 4.170 0.005 0.000 0.242 84 I C 1.129 177.256 176.117 0.016 0.000 1.087 84 I CA 0.498 61.801 61.300 0.005 0.000 1.393 84 I CB -1.002 37.007 38.000 0.015 0.000 1.093 84 I HN -0.042 nan 8.210 nan 0.000 0.421 85 L N 2.655 123.883 121.223 0.009 0.000 2.395 85 L HA 0.227 4.569 4.340 0.005 0.000 0.269 85 L C -1.836 175.075 176.870 0.067 0.000 1.133 85 L CA -1.585 53.277 54.840 0.037 0.000 0.812 85 L CB -0.048 42.033 42.059 0.037 0.000 1.125 85 L HN 0.019 nan 8.230 nan 0.000 0.452 86 P HA 0.059 nan 4.420 nan 0.000 0.273 86 P C 0.008 177.409 177.300 0.169 0.000 1.250 86 P CA -0.306 62.872 63.100 0.131 0.000 0.793 86 P CB 0.742 32.522 31.700 0.134 0.000 1.011 87 E N -0.644 119.679 120.200 0.205 0.000 2.106 87 E HA -0.115 4.238 4.350 0.005 0.000 0.192 87 E C -0.096 176.488 176.600 -0.026 0.000 0.984 87 E CA 1.275 57.777 56.400 0.171 0.000 0.806 87 E CB -0.016 29.786 29.700 0.170 0.000 0.750 87 E HN 0.465 nan 8.360 nan 0.000 0.458 88 W N 0.598 121.947 121.300 0.082 0.000 2.606 88 W HA 0.371 5.034 4.660 0.004 0.000 0.332 88 W C -0.198 176.349 176.519 0.047 0.000 1.052 88 W CA -0.718 56.652 57.345 0.043 0.000 1.223 88 W CB 1.338 30.776 29.460 -0.037 0.000 1.383 88 W HN -0.257 nan 8.180 nan 0.000 0.524 89 V N -0.115 119.957 119.914 0.263 0.000 3.182 89 V HA 0.697 4.820 4.120 0.005 0.000 0.308 89 V C -0.903 175.248 176.094 0.095 0.000 1.240 89 V CA -1.862 60.513 62.300 0.126 0.000 1.063 89 V CB 2.199 34.047 31.823 0.041 0.000 1.076 89 V HN 0.571 nan 8.190 nan 0.000 0.446 90 R N 0.378 120.871 120.500 -0.012 0.000 2.599 90 R HA 0.800 5.142 4.340 0.005 0.000 0.295 90 R C -0.920 175.227 176.300 -0.254 0.000 0.963 90 R CA -0.584 55.471 56.100 -0.074 0.000 0.883 90 R CB 2.239 32.492 30.300 -0.078 0.000 1.171 90 R HN 0.982 nan 8.270 nan 0.000 0.450 91 V N -0.532 119.210 119.914 -0.286 0.000 2.713 91 V HA 0.993 5.116 4.120 0.005 0.000 0.307 91 V C 0.232 176.066 176.094 -0.432 0.000 1.052 91 V CA -0.362 61.631 62.300 -0.512 0.000 0.967 91 V CB 1.547 33.034 31.823 -0.560 0.000 1.019 91 V HN 0.902 nan 8.190 nan 0.000 0.459 92 G N 2.149 110.375 108.800 -0.957 0.000 2.606 92 G HA2 0.663 4.625 3.960 0.005 0.000 0.300 92 G HA3 0.663 4.625 3.960 0.005 0.000 0.300 92 G C -1.835 172.561 174.900 -0.841 0.000 1.360 92 G CA -1.036 43.585 45.100 -0.798 0.000 0.783 92 G HN 0.908 nan 8.290 nan 0.000 0.484 93 L N 0.820 121.742 121.223 -0.500 0.000 2.386 93 L HA 0.794 5.137 4.340 0.005 0.000 0.271 93 L C 0.128 176.963 176.870 -0.059 0.000 0.993 93 L CA -0.878 53.742 54.840 -0.367 0.000 0.819 93 L CB 2.280 43.866 42.059 -0.788 0.000 1.294 93 L HN 0.765 nan 8.230 nan 0.000 0.414 94 S N 1.775 117.430 115.700 -0.076 0.000 2.595 94 S HA 0.998 5.471 4.470 0.005 0.000 0.281 94 S C -1.067 173.420 174.600 -0.188 0.000 1.117 94 S CA -0.199 57.898 58.200 -0.173 0.000 0.873 94 S CB 2.557 65.544 63.200 -0.355 0.000 1.108 94 S HN 1.020 nan 8.310 nan 0.000 0.477 95 A N 1.093 123.815 122.820 -0.163 0.000 2.610 95 A HA 0.917 5.240 4.320 0.005 0.000 0.291 95 A C -0.613 176.911 177.584 -0.099 0.000 1.086 95 A CA -0.323 51.643 52.037 -0.118 0.000 0.677 95 A CB 1.161 20.108 19.000 -0.089 0.000 1.278 95 A HN 2.140 nan 8.150 nan 0.000 0.414 96 S N -0.465 115.195 115.700 -0.067 0.000 2.556 96 S HA 0.878 5.350 4.470 0.005 0.000 0.271 96 S C -0.386 174.197 174.600 -0.028 0.000 1.135 96 S CA 0.040 58.206 58.200 -0.057 0.000 0.858 96 S CB 1.443 64.604 63.200 -0.065 0.000 1.114 96 S HN 1.943 nan 8.310 nan 0.000 0.468 97 T N -0.919 113.618 114.554 -0.029 0.000 2.942 97 T HA 0.889 5.241 4.350 0.005 0.000 0.289 97 T C 0.565 175.241 174.700 -0.039 0.000 1.044 97 T CA -0.313 61.776 62.100 -0.017 0.000 1.023 97 T CB 1.280 70.142 68.868 -0.009 0.000 1.123 97 T HN 1.070 nan 8.240 nan 0.000 0.512 98 G N -0.168 108.602 108.800 -0.049 0.000 3.194 98 G HA2 0.467 4.430 3.960 0.005 0.000 0.160 98 G HA3 0.467 4.430 3.960 0.005 0.000 0.160 98 G C 0.617 175.440 174.900 -0.128 0.000 1.267 98 G CA -0.303 44.741 45.100 -0.093 0.000 0.962 98 G HN 0.780 nan 8.290 nan 0.000 0.612 99 L N -0.923 120.172 121.223 -0.214 0.000 2.056 99 L HA 0.250 4.593 4.340 0.005 0.000 0.207 99 L C 0.591 177.230 176.870 -0.384 0.000 1.078 99 L CA 0.896 55.539 54.840 -0.330 0.000 0.749 99 L CB -0.714 41.064 42.059 -0.469 0.000 0.901 99 L HN 0.324 nan 8.230 nan 0.000 0.433 100 Y N 1.254 121.477 120.300 -0.128 0.000 2.304 100 Y HA 0.420 4.972 4.550 0.004 0.000 0.327 100 Y C 0.479 176.340 175.900 -0.066 0.000 1.209 100 Y CA -0.495 57.551 58.100 -0.090 0.000 1.299 100 Y CB 0.491 38.885 38.460 -0.111 0.000 1.249 100 Y HN 0.156 nan 8.280 nan 0.000 0.519 101 K N 1.176 121.658 120.400 0.138 0.000 2.466 101 K HA 0.809 5.131 4.320 0.005 0.000 0.260 101 K C -1.485 175.164 176.600 0.083 0.000 1.011 101 K CA -1.081 55.249 56.287 0.072 0.000 0.871 101 K CB 3.157 35.677 32.500 0.033 0.000 1.404 101 K HN 0.735 nan 8.250 nan 0.000 0.450 102 E N -0.326 119.915 120.200 0.067 0.000 2.416 102 E HA 0.144 4.497 4.350 0.005 0.000 0.280 102 E C -1.362 175.280 176.600 0.070 0.000 1.055 102 E CA -1.042 55.404 56.400 0.077 0.000 0.825 102 E CB 1.414 31.172 29.700 0.097 0.000 1.312 102 E HN 0.694 nan 8.360 nan 0.000 0.452 103 T N -0.306 114.297 114.554 0.082 0.000 2.851 103 T HA 0.329 4.682 4.350 0.005 0.000 0.298 103 T C -0.307 174.457 174.700 0.108 0.000 0.977 103 T CA -0.510 61.639 62.100 0.082 0.000 1.126 103 T CB -0.136 68.784 68.868 0.087 0.000 0.916 103 T HN 0.487 nan 8.240 nan 0.000 0.529 104 N N 2.372 121.120 118.700 0.080 0.000 3.112 104 N HA 0.257 5.000 4.740 0.005 0.000 0.270 104 N C -0.908 174.649 175.510 0.079 0.000 1.385 104 N CA -0.567 52.536 53.050 0.089 0.000 0.986 104 N CB 0.928 39.435 38.487 0.034 0.000 1.261 104 N HN 0.593 nan 8.380 nan 0.000 0.495 105 T N 1.692 116.325 114.554 0.131 0.000 2.780 105 T HA 0.299 4.652 4.350 0.005 0.000 0.294 105 T C 0.311 175.120 174.700 0.183 0.000 0.949 105 T CA -0.282 61.888 62.100 0.118 0.000 1.074 105 T CB 0.885 69.827 68.868 0.124 0.000 0.910 105 T HN 0.136 nan 8.240 nan 0.000 0.501 106 I N 4.637 125.280 120.570 0.122 0.000 2.336 106 I HA 0.215 4.388 4.170 0.005 0.000 0.292 106 I C 0.563 176.874 176.117 0.323 0.000 0.991 106 I CA -0.569 60.869 61.300 0.230 0.000 1.227 106 I CB 1.263 39.331 38.000 0.114 0.000 1.366 106 I HN 0.568 nan 8.210 nan 0.000 0.466 107 L N 4.518 125.970 121.223 0.382 0.000 2.513 107 L HA 0.125 4.467 4.340 0.005 0.000 0.222 107 L C 0.721 177.868 176.870 0.461 0.000 1.096 107 L CA 0.509 55.574 54.840 0.376 0.000 0.857 107 L CB -0.208 41.991 42.059 0.232 0.000 1.026 107 L HN 0.809 nan 8.230 nan 0.000 0.469 108 S N -2.369 113.662 115.700 0.551 0.000 2.580 108 S HA 0.500 4.973 4.470 0.005 0.000 0.281 108 S C -2.231 172.774 174.600 0.674 0.000 1.129 108 S CA -0.791 57.689 58.200 0.467 0.000 0.862 108 S CB 1.142 64.503 63.200 0.268 0.000 1.090 108 S HN 0.106 nan 8.310 nan 0.000 0.451 109 W N 2.889 124.439 121.300 0.417 0.000 3.615 109 W HA 0.685 5.347 4.660 0.004 0.000 0.319 109 W C -1.524 175.179 176.519 0.306 0.000 1.172 109 W CA -0.352 57.281 57.345 0.480 0.000 1.240 109 W CB 1.478 31.358 29.460 0.700 0.000 1.313 109 W HN 1.093 nan 8.180 nan 0.000 0.487 110 S N 4.588 120.414 115.700 0.210 0.000 2.568 110 S HA 0.887 5.359 4.470 0.005 0.000 0.293 110 S C -1.479 172.893 174.600 -0.381 0.000 1.089 110 S CA -0.746 57.276 58.200 -0.297 0.000 0.945 110 S CB 2.801 65.895 63.200 -0.177 0.000 1.077 110 S HN 0.560 nan 8.310 nan 0.000 0.485 111 F N 0.515 119.820 119.950 -1.074 0.000 2.622 111 F HA 0.571 5.100 4.527 0.004 0.000 0.318 111 F C -1.349 174.005 175.800 -0.744 0.000 1.135 111 F CA -0.011 57.474 58.000 -0.858 0.000 1.015 111 F CB 1.715 40.044 39.000 -1.119 0.000 1.275 111 F HN 0.649 nan 8.300 nan 0.000 0.457 112 T N 3.562 117.488 114.554 -1.046 0.000 2.841 112 T HA 0.596 4.949 4.350 0.005 0.000 0.283 112 T C -1.279 172.935 174.700 -0.810 0.000 1.000 112 T CA -0.801 60.922 62.100 -0.628 0.000 0.977 112 T CB 1.641 70.367 68.868 -0.237 0.000 0.979 112 T HN 0.585 nan 8.240 nan 0.000 0.446 113 S N 2.093 117.581 115.700 -0.355 0.000 2.571 113 S HA 0.677 5.150 4.470 0.005 0.000 0.284 113 S C -1.368 173.225 174.600 -0.013 0.000 1.128 113 S CA -0.817 57.319 58.200 -0.107 0.000 0.970 113 S CB 0.805 64.095 63.200 0.151 0.000 1.039 113 S HN 0.535 nan 8.310 nan 0.000 0.485 114 K N 3.382 123.784 120.400 0.003 0.000 2.376 114 K HA 0.541 4.864 4.320 0.005 0.000 0.257 114 K C -1.217 175.377 176.600 -0.011 0.000 0.939 114 K CA -0.359 55.921 56.287 -0.012 0.000 0.809 114 K CB 1.670 34.149 32.500 -0.034 0.000 1.121 114 K HN 0.596 nan 8.250 nan 0.000 0.425 115 L N 5.459 126.647 121.223 -0.058 0.000 2.435 115 L HA 0.343 4.686 4.340 0.005 0.000 0.253 115 L C -0.485 176.312 176.870 -0.122 0.000 1.087 115 L CA -0.454 54.309 54.840 -0.128 0.000 0.950 115 L CB 0.361 42.262 42.059 -0.263 0.000 1.304 115 L HN 0.639 nan 8.230 nan 0.000 0.453 116 K N 0.250 120.598 120.400 -0.087 0.000 2.209 116 K HA 0.719 5.042 4.320 0.005 0.000 0.238 116 K C 0.112 176.657 176.600 -0.092 0.000 1.028 116 K CA -0.593 55.648 56.287 -0.077 0.000 0.935 116 K CB 1.363 33.831 32.500 -0.054 0.000 1.162 116 K HN 0.300 nan 8.250 nan 0.000 0.485 117 T N -2.549 111.960 114.554 -0.076 0.000 3.498 117 T HA 0.163 4.516 4.350 0.005 0.000 0.159 117 T C -0.424 174.245 174.700 -0.051 0.000 0.832 117 T CA -0.349 61.704 62.100 -0.078 0.000 0.896 117 T CB -0.248 68.561 68.868 -0.099 0.000 1.098 117 T HN 0.521 nan 8.240 nan 0.000 0.281 118 N N -0.621 118.050 118.700 -0.047 0.000 2.591 118 N HA 0.536 5.279 4.740 0.005 0.000 0.263 118 N C -0.802 174.689 175.510 -0.032 0.000 1.308 118 N CA 0.411 53.440 53.050 -0.035 0.000 0.837 118 N CB 1.924 40.391 38.487 -0.033 0.000 1.548 118 N HN 0.477 nan 8.380 nan 0.000 0.493 119 S N -0.899 114.786 115.700 -0.025 0.000 3.380 119 S HA -0.243 4.230 4.470 0.005 0.000 0.300 119 S C 0.560 175.145 174.600 -0.025 0.000 1.255 119 S CA 1.786 59.973 58.200 -0.022 0.000 0.963 119 S CB -2.729 60.459 63.200 -0.020 0.000 1.106 119 S HN 1.598 nan 8.310 nan 0.000 0.629 120 T N -1.777 112.760 114.554 -0.028 0.000 0.572 120 T HA 0.096 4.448 4.350 0.005 0.000 0.774 120 T C 0.931 175.612 174.700 -0.032 0.000 0.992 120 T CA 1.209 63.291 62.100 -0.030 0.000 4.077 120 T CB -1.587 67.265 68.868 -0.027 0.000 2.303 120 T HN 2.317 nan 8.240 nan 0.000 0.398 121 A N 0.924 123.726 122.820 -0.031 0.000 5.798 121 A HA -0.009 4.314 4.320 0.005 0.000 0.300 121 A C 0.012 177.576 177.584 -0.034 0.000 1.909 121 A CA 1.672 53.690 52.037 -0.031 0.000 0.724 121 A CB -1.784 17.201 19.000 -0.025 0.000 1.265 121 A HN 1.666 nan 8.150 nan 0.000 0.385 122 D N -1.071 119.311 120.400 -0.031 0.000 2.620 122 D HA 0.539 5.182 4.640 0.005 0.000 0.252 122 D C 0.780 177.060 176.300 -0.033 0.000 1.207 122 D CA 0.370 54.349 54.000 -0.035 0.000 0.884 122 D CB 1.523 42.304 40.800 -0.031 0.000 1.262 122 D HN 0.909 nan 8.370 nan 0.000 0.552 123 A N 3.270 126.059 122.820 -0.052 0.000 1.902 123 A HA -0.129 4.193 4.320 0.005 0.000 0.217 123 A C 0.939 178.498 177.584 -0.042 0.000 1.181 123 A CA 1.478 53.482 52.037 -0.055 0.000 0.623 123 A CB 0.029 18.972 19.000 -0.094 0.000 0.818 123 A HN 0.558 nan 8.150 nan 0.000 0.443 124 Q N -1.237 118.530 119.800 -0.056 0.000 2.353 124 Q HA 0.533 4.876 4.340 0.005 0.000 0.275 124 Q C -1.097 174.898 176.000 -0.010 0.000 1.029 124 Q CA 0.039 55.830 55.803 -0.020 0.000 0.848 124 Q CB 1.741 30.454 28.738 -0.041 0.000 1.390 124 Q HN 0.514 nan 8.270 nan 0.000 0.401 125 S N 2.689 118.409 115.700 0.034 0.000 2.570 125 S HA 0.836 5.309 4.470 0.005 0.000 0.270 125 S C -1.986 172.669 174.600 0.092 0.000 1.149 125 S CA -0.795 57.429 58.200 0.041 0.000 0.837 125 S CB 1.733 64.940 63.200 0.011 0.000 1.124 125 S HN 0.841 nan 8.310 nan 0.000 0.465 126 L N 1.613 122.897 121.223 0.102 0.000 2.422 126 L HA 0.811 5.154 4.340 0.005 0.000 0.264 126 L C -1.445 175.480 176.870 0.092 0.000 0.984 126 L CA -0.104 54.828 54.840 0.153 0.000 0.819 126 L CB 2.142 44.362 42.059 0.269 0.000 1.330 126 L HN 1.135 nan 8.230 nan 0.000 0.410 127 H N 3.740 122.788 119.070 -0.038 0.000 2.856 127 H HA 0.708 5.267 4.556 0.004 0.000 0.355 127 H C -1.824 173.403 175.328 -0.169 0.000 1.079 127 H CA -0.565 55.371 56.048 -0.186 0.000 1.240 127 H CB 1.359 31.018 29.762 -0.172 0.000 1.701 127 H HN 0.501 nan 8.280 nan 0.000 0.527 128 F N 1.604 121.057 119.950 -0.830 0.000 2.578 128 F HA 0.681 5.211 4.527 0.004 0.000 0.311 128 F C -1.265 173.891 175.800 -1.074 0.000 1.094 128 F CA -0.849 56.614 58.000 -0.895 0.000 0.923 128 F CB 1.612 39.986 39.000 -1.043 0.000 1.230 128 F HN 0.508 nan 8.300 nan 0.000 0.450 129 T N -0.095 114.051 114.554 -0.680 0.000 2.876 129 T HA 0.769 5.121 4.350 0.005 0.000 0.289 129 T C -1.390 172.956 174.700 -0.589 0.000 1.014 129 T CA -0.611 61.185 62.100 -0.507 0.000 0.986 129 T CB 1.546 70.296 68.868 -0.197 0.000 1.021 129 T HN 0.472 nan 8.240 nan 0.000 0.458 130 F N 1.977 121.897 119.950 -0.050 0.000 2.477 130 F HA 0.519 5.048 4.527 0.004 0.000 0.335 130 F C 1.155 176.814 175.800 -0.236 0.000 1.130 130 F CA -1.176 56.684 58.000 -0.234 0.000 0.948 130 F CB 1.798 40.472 39.000 -0.542 0.000 1.154 130 F HN 0.583 nan 8.300 nan 0.000 0.439 131 N N 1.333 120.015 118.700 -0.031 0.000 2.294 131 N HA 0.000 4.743 4.740 0.005 0.000 0.186 131 N C -0.223 175.276 175.510 -0.019 0.000 1.107 131 N CA 0.252 53.301 53.050 -0.000 0.000 0.884 131 N CB 0.900 39.406 38.487 0.031 0.000 1.030 131 N HN 0.748 nan 8.380 nan 0.000 0.482 132 Q N -0.407 119.347 119.800 -0.075 0.000 2.397 132 Q HA 0.408 4.751 4.340 0.005 0.000 0.275 132 Q C -1.693 174.215 176.000 -0.153 0.000 1.090 132 Q CA -0.665 55.121 55.803 -0.027 0.000 0.809 132 Q CB 1.383 30.153 28.738 0.054 0.000 1.362 132 Q HN -0.183 nan 8.270 nan 0.000 0.431 133 F N 1.160 121.182 119.950 0.120 0.000 2.427 133 F HA 0.371 4.900 4.527 0.004 0.000 0.346 133 F C 0.735 176.563 175.800 0.046 0.000 1.120 133 F CA -0.517 57.519 58.000 0.059 0.000 1.033 133 F CB 2.143 41.154 39.000 0.018 0.000 1.126 133 F HN 0.659 nan 8.300 nan 0.000 0.462 134 S N 2.302 118.114 115.700 0.188 0.000 2.563 134 S HA -0.083 4.390 4.470 0.005 0.000 0.284 134 S C 1.345 176.012 174.600 0.112 0.000 1.331 134 S CA -0.260 58.014 58.200 0.124 0.000 1.047 134 S CB 0.784 64.040 63.200 0.094 0.000 0.859 134 S HN 0.856 nan 8.310 nan 0.000 0.514 135 Q N 2.279 122.127 119.800 0.080 0.000 2.135 135 Q HA -0.127 4.215 4.340 0.005 0.000 0.204 135 Q C -0.163 175.862 176.000 0.042 0.000 0.981 135 Q CA 1.174 57.011 55.803 0.058 0.000 0.856 135 Q CB -0.051 28.714 28.738 0.045 0.000 0.902 135 Q HN 0.634 nan 8.270 nan 0.000 0.425 136 N N 1.588 120.312 118.700 0.040 0.000 2.898 136 N HA 0.221 4.964 4.740 0.005 0.000 0.245 136 N C -2.589 172.939 175.510 0.031 0.000 1.185 136 N CA -1.166 51.901 53.050 0.028 0.000 0.879 136 N CB 1.512 40.010 38.487 0.019 0.000 1.157 136 N HN 0.160 nan 8.380 nan 0.000 0.503 137 P HA 0.107 nan 4.420 nan 0.000 0.259 137 P C 0.521 177.833 177.300 0.021 0.000 1.635 137 P CA -0.198 62.923 63.100 0.035 0.000 1.199 137 P CB 0.379 32.095 31.700 0.028 0.000 1.850 138 K N 1.488 121.889 120.400 0.001 0.000 2.504 138 K HA -0.070 4.253 4.320 0.005 0.000 0.195 138 K C 0.621 177.137 176.600 -0.140 0.000 1.036 138 K CA 0.876 57.129 56.287 -0.056 0.000 0.984 138 K CB -0.016 32.433 32.500 -0.085 0.000 0.788 138 K HN 0.506 nan 8.250 nan 0.000 0.488 139 D N -0.099 120.268 120.400 -0.054 0.000 2.463 139 D HA 0.067 4.710 4.640 0.005 0.000 0.224 139 D C 0.102 176.417 176.300 0.025 0.000 1.174 139 D CA -0.167 53.785 54.000 -0.080 0.000 0.829 139 D CB -0.136 40.654 40.800 -0.016 0.000 0.993 139 D HN -0.007 nan 8.370 nan 0.000 0.497 140 L N 0.435 121.725 121.223 0.112 0.000 2.385 140 L HA 0.445 4.788 4.340 0.005 0.000 0.273 140 L C -0.458 176.453 176.870 0.068 0.000 0.990 140 L CA -1.174 53.704 54.840 0.064 0.000 0.821 140 L CB 2.512 44.572 42.059 0.001 0.000 1.279 140 L HN -0.227 nan 8.230 nan 0.000 0.412 141 I N 4.337 124.869 120.570 -0.064 0.000 2.311 141 I HA 0.129 4.302 4.170 0.005 0.000 0.297 141 I C 0.006 176.085 176.117 -0.063 0.000 1.131 141 I CA 0.281 61.505 61.300 -0.127 0.000 1.289 141 I CB 0.192 38.037 38.000 -0.258 0.000 1.446 141 I HN 0.309 nan 8.210 nan 0.000 0.524 142 L N 7.267 128.464 121.223 -0.043 0.000 2.331 142 L HA 0.354 4.697 4.340 0.005 0.000 0.278 142 L C 0.043 176.881 176.870 -0.053 0.000 1.106 142 L CA -0.135 54.676 54.840 -0.048 0.000 0.824 142 L CB 0.502 42.535 42.059 -0.044 0.000 1.142 142 L HN 0.571 nan 8.230 nan 0.000 0.443 143 Q N 1.821 121.586 119.800 -0.058 0.000 2.356 143 Q HA 0.541 4.883 4.340 0.005 0.000 0.270 143 Q C 0.415 176.373 176.000 -0.069 0.000 1.058 143 Q CA -0.021 55.745 55.803 -0.062 0.000 0.802 143 Q CB 2.449 31.148 28.738 -0.064 0.000 1.303 143 Q HN 0.828 nan 8.270 nan 0.000 0.444 144 G N 2.578 111.340 108.800 -0.063 0.000 2.561 144 G HA2 -0.311 3.651 3.960 0.005 0.000 0.289 144 G HA3 -0.311 3.651 3.960 0.005 0.000 0.289 144 G C -0.027 174.839 174.900 -0.056 0.000 1.169 144 G CA 0.318 45.380 45.100 -0.062 0.000 0.980 144 G HN 0.721 nan 8.290 nan 0.000 0.550 145 D N 2.182 122.546 120.400 -0.060 0.000 2.328 145 D HA 0.444 5.087 4.640 0.005 0.000 0.221 145 D C 1.293 177.558 176.300 -0.058 0.000 1.072 145 D CA 0.848 54.817 54.000 -0.052 0.000 0.850 145 D CB -0.124 40.648 40.800 -0.048 0.000 0.922 145 D HN 0.855 nan 8.370 nan 0.000 0.516 146 A N 1.165 123.944 122.820 -0.069 0.000 2.484 146 A HA 0.404 4.727 4.320 0.005 0.000 0.268 146 A C 0.713 178.252 177.584 -0.076 0.000 1.114 146 A CA -0.086 51.900 52.037 -0.084 0.000 0.780 146 A CB 0.070 19.013 19.000 -0.096 0.000 1.061 146 A HN 0.139 nan 8.150 nan 0.000 0.505 147 S N 1.231 116.883 115.700 -0.080 0.000 2.661 147 S HA 0.826 5.298 4.470 0.005 0.000 0.285 147 S C -0.283 174.267 174.600 -0.084 0.000 1.138 147 S CA -0.093 58.067 58.200 -0.066 0.000 0.855 147 S CB 1.396 64.573 63.200 -0.038 0.000 1.136 147 S HN 1.360 nan 8.310 nan 0.000 0.484 148 T N -0.452 114.070 114.554 -0.053 0.000 2.795 148 T HA 0.613 4.966 4.350 0.005 0.000 0.282 148 T C -0.467 174.238 174.700 0.009 0.000 0.980 148 T CA -0.654 61.430 62.100 -0.027 0.000 1.012 148 T CB 0.528 69.410 68.868 0.024 0.000 0.936 148 T HN 0.752 nan 8.240 nan 0.000 0.457 149 D N 1.652 122.066 120.400 0.023 0.000 2.447 149 D HA 0.216 4.858 4.640 0.005 0.000 0.265 149 D C 1.400 177.730 176.300 0.051 0.000 1.250 149 D CA -0.461 53.559 54.000 0.034 0.000 1.046 149 D CB 0.280 41.101 40.800 0.035 0.000 1.095 149 D HN 0.507 nan 8.370 nan 0.000 0.555 150 S N -1.666 114.062 115.700 0.046 0.000 2.607 150 S HA -0.072 4.401 4.470 0.005 0.000 0.224 150 S C 0.538 175.174 174.600 0.060 0.000 0.969 150 S CA 0.140 58.370 58.200 0.049 0.000 0.927 150 S CB -0.342 62.881 63.200 0.038 0.000 0.772 150 S HN 0.418 nan 8.310 nan 0.000 0.533 151 D N 1.235 121.677 120.400 0.071 0.000 2.349 151 D HA 0.207 4.850 4.640 0.005 0.000 0.214 151 D C 1.220 177.586 176.300 0.110 0.000 1.063 151 D CA 0.698 54.747 54.000 0.082 0.000 0.847 151 D CB 0.287 41.135 40.800 0.080 0.000 0.933 151 D HN 0.614 nan 8.370 nan 0.000 0.513 152 G N 1.846 110.723 108.800 0.129 0.000 2.225 152 G HA2 -0.231 3.732 3.960 0.005 0.000 0.264 152 G HA3 -0.231 3.732 3.960 0.005 0.000 0.264 152 G C -0.037 175.034 174.900 0.284 0.000 1.060 152 G CA -0.249 44.961 45.100 0.184 0.000 0.833 152 G HN 0.175 nan 8.290 nan 0.000 0.498 153 N N -0.815 118.030 118.700 0.242 0.000 2.292 153 N HA 0.598 5.341 4.740 0.005 0.000 0.303 153 N C -0.615 174.931 175.510 0.059 0.000 1.140 153 N CA -0.766 52.437 53.050 0.255 0.000 0.788 153 N CB 1.960 40.542 38.487 0.159 0.000 1.361 153 N HN 0.281 nan 8.380 nan 0.000 0.489 154 L N 1.995 123.105 121.223 -0.189 0.000 2.259 154 L HA 0.263 4.606 4.340 0.005 0.000 0.288 154 L C -0.391 176.360 176.870 -0.198 0.000 1.051 154 L CA -0.168 54.410 54.840 -0.437 0.000 0.824 154 L CB 0.381 41.787 42.059 -1.088 0.000 1.206 154 L HN 0.260 nan 8.230 nan 0.000 0.429 155 Q N 5.945 125.671 119.800 -0.123 0.000 2.423 155 Q HA 0.173 4.516 4.340 0.005 0.000 0.235 155 Q C 1.009 176.954 176.000 -0.092 0.000 1.100 155 Q CA -0.012 55.750 55.803 -0.069 0.000 0.908 155 Q CB 1.303 30.022 28.738 -0.032 0.000 1.312 155 Q HN 0.856 nan 8.270 nan 0.000 0.497 156 L N 1.004 122.168 121.223 -0.099 0.000 2.012 156 L HA -0.152 4.191 4.340 0.005 0.000 0.210 156 L C 1.295 178.119 176.870 -0.077 0.000 1.073 156 L CA 1.412 56.188 54.840 -0.107 0.000 0.748 156 L CB -0.346 41.644 42.059 -0.115 0.000 0.891 156 L HN 0.495 nan 8.230 nan 0.000 0.431 157 T N -2.847 111.676 114.554 -0.051 0.000 2.940 157 T HA 0.350 4.702 4.350 0.005 0.000 0.288 157 T C -0.006 174.677 174.700 -0.027 0.000 1.033 157 T CA -0.909 61.168 62.100 -0.039 0.000 1.033 157 T CB 2.188 71.040 68.868 -0.025 0.000 1.079 157 T HN 0.017 nan 8.240 nan 0.000 0.496 158 R N 0.523 121.008 120.500 -0.025 0.000 2.623 158 R HA 0.428 4.771 4.340 0.005 0.000 0.271 158 R C -1.280 175.016 176.300 -0.007 0.000 1.043 158 R CA -0.112 55.977 56.100 -0.018 0.000 1.083 158 R CB 0.128 30.416 30.300 -0.021 0.000 0.974 158 R HN 0.552 nan 8.270 nan 0.000 0.436 159 V N 3.189 123.101 119.914 -0.003 0.000 2.532 159 V HA 0.179 4.301 4.120 0.005 0.000 0.294 159 V C -1.035 175.063 176.094 0.006 0.000 1.036 159 V CA -0.592 61.712 62.300 0.006 0.000 0.876 159 V CB 2.170 34.001 31.823 0.014 0.000 1.012 159 V HN 0.820 nan 8.190 nan 0.000 0.432 160 S N 4.972 120.675 115.700 0.005 0.000 2.433 160 S HA 0.444 4.917 4.470 0.005 0.000 0.310 160 S C 0.340 174.945 174.600 0.008 0.000 1.097 160 S CA -0.665 57.538 58.200 0.005 0.000 1.103 160 S CB 0.766 63.967 63.200 0.001 0.000 0.992 160 S HN 0.822 nan 8.310 nan 0.000 0.469 161 N N 2.112 120.818 118.700 0.010 0.000 2.688 161 N HA -0.222 4.521 4.740 0.005 0.000 0.258 161 N C 0.977 176.497 175.510 0.015 0.000 1.016 161 N CA 1.002 54.060 53.050 0.012 0.000 0.747 161 N CB -1.315 37.178 38.487 0.010 0.000 0.895 161 N HN 1.300 nan 8.380 nan 0.000 0.543 162 G N -1.250 107.561 108.800 0.019 0.000 2.189 162 G HA2 -0.342 3.621 3.960 0.005 0.000 0.267 162 G HA3 -0.342 3.621 3.960 0.005 0.000 0.267 162 G C 0.049 174.963 174.900 0.023 0.000 0.975 162 G CA 0.867 45.981 45.100 0.023 0.000 0.644 162 G HN 0.924 nan 8.290 nan 0.000 0.537 163 S N 1.117 116.829 115.700 0.019 0.000 2.454 163 S HA 0.727 5.199 4.470 0.005 0.000 0.306 163 S C -2.073 172.537 174.600 0.018 0.000 1.100 163 S CA -1.265 56.946 58.200 0.019 0.000 1.087 163 S CB 1.981 65.190 63.200 0.015 0.000 1.019 163 S HN 0.077 nan 8.310 nan 0.000 0.480 164 P HA 0.198 nan 4.420 nan 0.000 0.272 164 P C -0.908 176.397 177.300 0.009 0.000 1.248 164 P CA -0.200 62.912 63.100 0.020 0.000 0.799 164 P CB 0.353 32.072 31.700 0.031 0.000 0.997 165 Q N -0.731 119.070 119.800 0.002 0.000 2.421 165 Q HA 0.396 4.738 4.340 0.005 0.000 0.280 165 Q C -0.646 175.343 176.000 -0.018 0.000 1.085 165 Q CA -0.613 55.184 55.803 -0.010 0.000 0.807 165 Q CB 1.851 30.581 28.738 -0.014 0.000 1.405 165 Q HN 0.306 nan 8.270 nan 0.000 0.419 166 S N 1.853 117.535 115.700 -0.031 0.000 2.603 166 S HA 0.180 4.652 4.470 0.005 0.000 0.268 166 S C 0.314 174.885 174.600 -0.049 0.000 1.317 166 S CA -0.485 57.686 58.200 -0.048 0.000 1.012 166 S CB 0.178 63.336 63.200 -0.069 0.000 0.926 166 S HN 0.648 nan 8.310 nan 0.000 0.539 167 N N 0.456 119.122 118.700 -0.057 0.000 2.716 167 N HA -0.165 4.577 4.740 0.005 0.000 0.250 167 N C -0.592 174.889 175.510 -0.048 0.000 1.033 167 N CA 0.669 53.685 53.050 -0.055 0.000 0.727 167 N CB -1.165 37.288 38.487 -0.057 0.000 0.950 167 N HN 0.485 nan 8.380 nan 0.000 0.541 168 S N -0.137 115.536 115.700 -0.045 0.000 2.525 168 S HA 0.693 5.166 4.470 0.005 0.000 0.290 168 S C -0.029 174.538 174.600 -0.056 0.000 1.152 168 S CA -0.577 57.595 58.200 -0.045 0.000 1.072 168 S CB 1.614 64.792 63.200 -0.037 0.000 1.027 168 S HN 0.280 nan 8.310 nan 0.000 0.500 169 V N 1.656 121.531 119.914 -0.064 0.000 2.623 169 V HA 0.982 5.104 4.120 0.005 0.000 0.304 169 V C 0.037 176.078 176.094 -0.088 0.000 1.054 169 V CA -0.550 61.700 62.300 -0.084 0.000 0.882 169 V CB 1.103 32.868 31.823 -0.097 0.000 1.002 169 V HN 0.981 nan 8.190 nan 0.000 0.424 170 G N 4.033 112.772 108.800 -0.102 0.000 2.638 170 G HA2 0.799 4.761 3.960 0.005 0.000 0.302 170 G HA3 0.799 4.761 3.960 0.005 0.000 0.302 170 G C -1.127 173.698 174.900 -0.125 0.000 1.365 170 G CA -1.105 43.933 45.100 -0.103 0.000 0.987 170 G HN 0.821 nan 8.290 nan 0.000 0.495 171 R N 0.109 120.543 120.500 -0.109 0.000 2.725 171 R HA 0.777 5.120 4.340 0.005 0.000 0.277 171 R C -1.024 175.249 176.300 -0.045 0.000 0.987 171 R CA -0.933 55.121 56.100 -0.077 0.000 0.901 171 R CB 2.634 32.881 30.300 -0.088 0.000 1.207 171 R HN 0.714 nan 8.270 nan 0.000 0.463 172 A N 2.796 125.599 122.820 -0.028 0.000 2.371 172 A HA 0.736 5.058 4.320 0.005 0.000 0.311 172 A C -1.273 176.331 177.584 0.032 0.000 1.068 172 A CA -0.640 51.383 52.037 -0.023 0.000 0.744 172 A CB 1.103 20.057 19.000 -0.077 0.000 1.239 172 A HN 0.462 nan 8.150 nan 0.000 0.435 173 L N 1.115 122.370 121.223 0.053 0.000 2.370 173 L HA 0.426 4.768 4.340 0.005 0.000 0.266 173 L C -0.552 176.385 176.870 0.113 0.000 1.002 173 L CA -0.539 54.330 54.840 0.048 0.000 0.818 173 L CB 1.606 43.630 42.059 -0.059 0.000 1.325 173 L HN 0.698 nan 8.230 nan 0.000 0.418 174 Y N 0.856 121.154 120.300 -0.003 0.000 2.496 174 Y HA -0.003 4.550 4.550 0.004 0.000 0.334 174 Y C 1.050 176.893 175.900 -0.095 0.000 1.080 174 Y CA 0.042 58.027 58.100 -0.191 0.000 1.355 174 Y CB 0.282 38.407 38.460 -0.559 0.000 1.193 174 Y HN 0.547 nan 8.280 nan 0.000 0.523 175 Y N 4.145 123.986 120.300 -0.765 0.000 2.096 175 Y HA -0.251 4.301 4.550 0.004 0.000 0.278 175 Y C 1.407 177.065 175.900 -0.404 0.000 1.192 175 Y CA 1.707 59.491 58.100 -0.525 0.000 1.143 175 Y CB -0.284 37.879 38.460 -0.494 0.000 0.963 175 Y HN 0.687 nan 8.280 nan 0.000 0.505 176 A N 0.779 123.388 122.820 -0.352 0.000 2.401 176 A HA 0.338 4.661 4.320 0.005 0.000 0.259 176 A C -2.428 175.257 177.584 0.169 0.000 1.103 176 A CA -1.404 50.657 52.037 0.038 0.000 0.789 176 A CB -0.275 18.852 19.000 0.213 0.000 1.035 176 A HN 0.114 nan 8.150 nan 0.000 0.491 177 P HA 0.332 nan 4.420 nan 0.000 0.274 177 P C -0.882 176.694 177.300 0.459 0.000 1.231 177 P CA -0.184 63.078 63.100 0.270 0.000 0.790 177 P CB 0.867 32.695 31.700 0.213 0.000 0.951 178 V N 2.300 122.464 119.914 0.417 0.000 2.409 178 V HA 0.181 4.304 4.120 0.005 0.000 0.291 178 V C 0.179 176.369 176.094 0.160 0.000 1.020 178 V CA -0.476 62.027 62.300 0.338 0.000 0.848 178 V CB 0.887 32.884 31.823 0.289 0.000 0.990 178 V HN 0.596 nan 8.190 nan 0.000 0.430 179 H N 3.791 122.703 119.070 -0.264 0.000 3.092 179 H HA 0.233 4.791 4.556 0.004 0.000 0.263 179 H C 0.808 175.947 175.328 -0.315 0.000 1.611 179 H CA -0.526 55.023 56.048 -0.831 0.000 1.457 179 H CB 0.855 29.927 29.762 -1.150 0.000 1.731 179 H HN 0.562 nan 8.280 nan 0.000 0.532 180 V N 4.274 124.224 119.914 0.059 0.000 2.809 180 V HA -0.119 4.004 4.120 0.005 0.000 0.256 180 V C 0.208 176.472 176.094 0.284 0.000 1.080 180 V CA 0.736 63.148 62.300 0.188 0.000 1.102 180 V CB -0.436 31.517 31.823 0.217 0.000 0.705 180 V HN 0.632 nan 8.190 nan 0.000 0.475 181 W N -1.199 120.105 121.300 0.007 0.000 3.363 181 W HA 0.573 5.236 4.660 0.004 0.000 0.306 181 W C -1.793 174.732 176.519 0.010 0.000 1.253 181 W CA -0.893 56.442 57.345 -0.017 0.000 1.195 181 W CB 1.424 30.914 29.460 0.049 0.000 1.366 181 W HN -0.167 nan 8.180 nan 0.000 0.551 182 D N 2.170 122.073 120.400 -0.829 0.000 2.753 182 D HA 0.172 4.815 4.640 0.005 0.000 0.224 182 D C 0.686 176.311 176.300 -1.126 0.000 1.213 182 D CA -0.416 53.238 54.000 -0.577 0.000 0.833 182 D CB 2.347 42.865 40.800 -0.469 0.000 1.607 182 D HN 0.417 nan 8.370 nan 0.000 0.463 183 K N 0.195 120.315 120.400 -0.466 0.000 2.113 183 K HA -0.160 4.163 4.320 0.005 0.000 0.208 183 K C 1.298 177.689 176.600 -0.348 0.000 1.047 183 K CA 2.135 58.246 56.287 -0.293 0.000 0.928 183 K CB -0.513 31.992 32.500 0.009 0.000 0.716 183 K HN 0.185 nan 8.250 nan 0.000 0.446 184 S N -0.412 115.096 115.700 -0.320 0.000 2.650 184 S HA 0.358 4.831 4.470 0.005 0.000 0.219 184 S C 0.664 175.089 174.600 -0.292 0.000 0.960 184 S CA -0.425 57.642 58.200 -0.222 0.000 0.925 184 S CB -0.298 62.817 63.200 -0.141 0.000 0.775 184 S HN 0.454 nan 8.310 nan 0.000 0.525 185 A N 0.890 123.387 122.820 -0.538 0.000 2.363 185 A HA 0.617 4.940 4.320 0.005 0.000 0.270 185 A C 1.056 178.527 177.584 -0.189 0.000 1.121 185 A CA -0.604 51.142 52.037 -0.485 0.000 0.800 185 A CB 0.575 19.036 19.000 -0.898 0.000 1.052 185 A HN 0.234 nan 8.150 nan 0.000 0.493 186 V N 2.703 122.565 119.914 -0.086 0.000 2.492 186 V HA 0.030 4.153 4.120 0.005 0.000 0.241 186 V C 0.557 176.693 176.094 0.069 0.000 1.041 186 V CA 1.119 63.426 62.300 0.011 0.000 1.057 186 V CB -0.170 31.644 31.823 -0.014 0.000 0.711 186 V HN 0.596 nan 8.190 nan 0.000 0.468 187 V N -0.369 119.567 119.914 0.036 0.000 2.823 187 V HA 0.884 5.006 4.120 0.005 0.000 0.312 187 V C -0.502 175.643 176.094 0.086 0.000 1.072 187 V CA -0.382 61.957 62.300 0.065 0.000 0.937 187 V CB 1.571 33.397 31.823 0.005 0.000 1.013 187 V HN 0.320 nan 8.190 nan 0.000 0.430 188 A N 2.753 125.674 122.820 0.168 0.000 2.393 188 A HA 0.985 5.308 4.320 0.005 0.000 0.306 188 A C -0.405 177.273 177.584 0.156 0.000 1.050 188 A CA -0.267 51.890 52.037 0.200 0.000 0.724 188 A CB 1.959 21.210 19.000 0.419 0.000 1.248 188 A HN 1.329 nan 8.150 nan 0.000 0.424 189 S N 0.467 116.246 115.700 0.132 0.000 2.556 189 S HA 0.898 5.370 4.470 0.005 0.000 0.271 189 S C -0.804 173.881 174.600 0.141 0.000 1.135 189 S CA -0.660 57.574 58.200 0.055 0.000 0.858 189 S CB 1.264 64.413 63.200 -0.085 0.000 1.114 189 S HN 1.816 nan 8.310 nan 0.000 0.468 190 F N -0.971 119.013 119.950 0.057 0.000 2.626 190 F HA 0.914 5.443 4.527 0.004 0.000 0.311 190 F C -1.867 173.869 175.800 -0.107 0.000 1.088 190 F CA -0.934 56.999 58.000 -0.110 0.000 0.949 190 F CB 1.276 40.283 39.000 0.012 0.000 1.322 190 F HN 0.541 nan 8.300 nan 0.000 0.461 191 D N 1.379 121.721 120.400 -0.096 0.000 2.855 191 D HA 0.636 5.279 4.640 0.005 0.000 0.241 191 D C -1.349 174.926 176.300 -0.041 0.000 1.277 191 D CA -0.381 53.575 54.000 -0.072 0.000 0.918 191 D CB 2.088 42.818 40.800 -0.116 0.000 1.462 191 D HN 0.949 nan 8.370 nan 0.000 0.559 192 A N 1.788 124.650 122.820 0.071 0.000 2.371 192 A HA 0.848 5.170 4.320 0.005 0.000 0.311 192 A C -0.627 177.007 177.584 0.083 0.000 1.068 192 A CA -0.568 51.527 52.037 0.097 0.000 0.744 192 A CB 1.438 20.378 19.000 -0.099 0.000 1.239 192 A HN 0.398 nan 8.150 nan 0.000 0.435 193 T N 1.986 116.662 114.554 0.202 0.000 2.886 193 T HA 0.713 5.065 4.350 0.005 0.000 0.292 193 T C -0.925 174.011 174.700 0.394 0.000 1.012 193 T CA -0.218 61.952 62.100 0.116 0.000 0.982 193 T CB 0.863 69.753 68.868 0.036 0.000 1.018 193 T HN 1.009 nan 8.240 nan 0.000 0.451 194 F N -0.624 119.394 119.950 0.113 0.000 2.619 194 F HA 0.790 5.320 4.527 0.004 0.000 0.308 194 F C -0.382 175.509 175.800 0.151 0.000 1.097 194 F CA -1.151 56.977 58.000 0.213 0.000 0.953 194 F CB 1.121 40.206 39.000 0.143 0.000 1.287 194 F HN 0.545 nan 8.300 nan 0.000 0.446 195 T N 0.943 115.674 114.554 0.295 0.000 2.824 195 T HA 0.779 5.132 4.350 0.005 0.000 0.280 195 T C -0.902 173.997 174.700 0.332 0.000 0.995 195 T CA -0.528 61.643 62.100 0.118 0.000 1.009 195 T CB 1.287 70.181 68.868 0.043 0.000 0.955 195 T HN 0.838 nan 8.240 nan 0.000 0.452 196 F N 1.389 121.431 119.950 0.153 0.000 2.593 196 F HA 0.881 5.412 4.527 0.006 0.000 0.320 196 F C -1.495 174.424 175.800 0.197 0.000 1.060 196 F CA -1.957 56.177 58.000 0.223 0.000 0.940 196 F CB 1.505 40.679 39.000 0.291 0.000 1.268 196 F HN 0.594 nan 8.300 nan 0.000 0.475 197 L N 3.419 124.858 121.223 0.360 0.000 2.457 197 L HA 0.599 4.942 4.340 0.005 0.000 0.266 197 L C -1.705 175.363 176.870 0.331 0.000 0.979 197 L CA -0.509 54.489 54.840 0.264 0.000 0.857 197 L CB 1.292 43.451 42.059 0.166 0.000 1.213 197 L HN 0.714 nan 8.230 nan 0.000 0.418 198 I N 5.290 126.099 120.570 0.399 0.000 2.354 198 I HA 0.462 4.635 4.170 0.005 0.000 0.286 198 I C -0.440 175.795 176.117 0.197 0.000 1.007 198 I CA -0.389 61.099 61.300 0.313 0.000 1.167 198 I CB 1.238 39.474 38.000 0.393 0.000 1.320 198 I HN 0.603 nan 8.210 nan 0.000 0.458 199 K N 5.145 125.626 120.400 0.136 0.000 2.426 199 K HA 0.802 5.124 4.320 0.005 0.000 0.251 199 K C -1.222 175.420 176.600 0.070 0.000 0.941 199 K CA -0.446 55.892 56.287 0.085 0.000 0.808 199 K CB 2.384 34.927 32.500 0.072 0.000 1.265 199 K HN 0.461 nan 8.250 nan 0.000 0.432 200 S N 0.832 116.562 115.700 0.052 0.000 2.596 200 S HA 0.307 4.780 4.470 0.005 0.000 0.270 200 S C 0.086 174.707 174.600 0.035 0.000 1.155 200 S CA -0.538 57.691 58.200 0.048 0.000 0.827 200 S CB 1.493 64.727 63.200 0.058 0.000 1.130 200 S HN 0.673 nan 8.310 nan 0.000 0.467 201 T N 1.646 116.221 114.554 0.035 0.000 2.942 201 T HA 0.107 4.459 4.350 0.005 0.000 0.265 201 T C -0.110 174.608 174.700 0.029 0.000 1.062 201 T CA 0.960 63.077 62.100 0.028 0.000 1.139 201 T CB -0.341 68.544 68.868 0.028 0.000 0.883 201 T HN 0.562 nan 8.240 nan 0.000 0.468 202 D N 0.952 121.377 120.400 0.042 0.000 2.294 202 D HA 0.277 4.920 4.640 0.005 0.000 0.250 202 D C 1.214 177.528 176.300 0.024 0.000 1.058 202 D CA -0.143 53.884 54.000 0.045 0.000 0.950 202 D CB 1.428 42.278 40.800 0.084 0.000 1.158 202 D HN 0.191 nan 8.370 nan 0.000 0.453 203 S N -0.225 115.479 115.700 0.006 0.000 2.425 203 S HA -0.070 4.403 4.470 0.005 0.000 0.225 203 S C 0.568 175.145 174.600 -0.039 0.000 1.024 203 S CA 0.184 58.372 58.200 -0.019 0.000 0.951 203 S CB 0.077 63.261 63.200 -0.027 0.000 0.796 203 S HN 0.308 nan 8.310 nan 0.000 0.498 204 D N 2.515 122.878 120.400 -0.062 0.000 2.343 204 D HA 0.475 5.118 4.640 0.005 0.000 0.255 204 D C -0.087 176.166 176.300 -0.077 0.000 1.187 204 D CA -0.005 53.892 54.000 -0.172 0.000 0.875 204 D CB 0.848 41.368 40.800 -0.465 0.000 1.136 204 D HN 0.595 nan 8.370 nan 0.000 0.469 205 I N -0.833 119.728 120.570 -0.015 0.000 2.934 205 I HA 0.899 5.072 4.170 0.005 0.000 0.306 205 I C -0.873 175.331 176.117 0.144 0.000 1.110 205 I CA -1.165 60.185 61.300 0.083 0.000 1.019 205 I CB 2.409 40.451 38.000 0.071 0.000 1.227 205 I HN 0.269 nan 8.210 nan 0.000 0.434 206 A N 2.292 125.192 122.820 0.133 0.000 2.604 206 A HA 0.557 4.880 4.320 0.005 0.000 0.295 206 A C -0.866 176.763 177.584 0.075 0.000 1.067 206 A CA -0.460 51.639 52.037 0.105 0.000 0.683 206 A CB 1.829 20.827 19.000 -0.004 0.000 1.281 206 A HN 0.861 nan 8.150 nan 0.000 0.407 207 D N -0.234 120.203 120.400 0.062 0.000 2.489 207 D HA 0.409 5.051 4.640 0.005 0.000 0.231 207 D C 0.630 176.983 176.300 0.087 0.000 1.114 207 D CA 1.367 55.416 54.000 0.081 0.000 0.842 207 D CB 1.465 42.287 40.800 0.036 0.000 1.133 207 D HN 1.371 nan 8.370 nan 0.000 0.506 208 G N 0.746 109.587 108.800 0.068 0.000 2.351 208 G HA2 0.098 4.061 3.960 0.005 0.000 0.353 208 G HA3 0.098 4.061 3.960 0.005 0.000 0.353 208 G C -1.619 173.278 174.900 -0.005 0.000 1.358 208 G CA -0.898 44.236 45.100 0.057 0.000 0.995 208 G HN 0.029 nan 8.290 nan 0.000 0.611 209 I N 0.478 121.017 120.570 -0.051 0.000 2.569 209 I HA 0.740 4.912 4.170 0.005 0.000 0.296 209 I C 0.397 176.436 176.117 -0.130 0.000 1.028 209 I CA -0.871 60.361 61.300 -0.114 0.000 1.082 209 I CB 2.082 39.997 38.000 -0.141 0.000 1.264 209 I HN 1.104 nan 8.210 nan 0.000 0.429 210 A N 5.004 127.737 122.820 -0.145 0.000 2.475 210 A HA 0.720 5.042 4.320 0.005 0.000 0.301 210 A C -1.522 176.016 177.584 -0.076 0.000 1.059 210 A CA -0.436 51.554 52.037 -0.078 0.000 0.710 210 A CB 1.491 20.460 19.000 -0.051 0.000 1.288 210 A HN 0.601 nan 8.150 nan 0.000 0.408 211 F N 2.682 122.543 119.950 -0.148 0.000 2.404 211 F HA 0.769 5.299 4.527 0.005 0.000 0.339 211 F C -0.916 174.934 175.800 0.083 0.000 1.105 211 F CA -1.016 56.903 58.000 -0.136 0.000 1.087 211 F CB 0.913 39.853 39.000 -0.099 0.000 1.143 211 F HN 0.587 nan 8.300 nan 0.000 0.491 212 F N 5.348 124.707 119.950 -0.985 0.000 2.601 212 F HA 0.768 5.297 4.527 0.004 0.000 0.309 212 F C -1.979 173.345 175.800 -0.793 0.000 1.089 212 F CA -1.804 55.776 58.000 -0.701 0.000 0.940 212 F CB 0.858 39.602 39.000 -0.427 0.000 1.273 212 F HN 0.303 nan 8.300 nan 0.000 0.450 213 I N 3.069 123.357 120.570 -0.471 0.000 2.441 213 I HA 0.858 5.031 4.170 0.005 0.000 0.295 213 I C -0.065 175.986 176.117 -0.110 0.000 0.994 213 I CA -0.720 60.348 61.300 -0.386 0.000 1.144 213 I CB 1.582 39.397 38.000 -0.309 0.000 1.314 213 I HN 1.052 nan 8.210 nan 0.000 0.445 214 A N 5.248 128.018 122.820 -0.085 0.000 2.529 214 A HA 0.573 4.896 4.320 0.005 0.000 0.296 214 A C -1.168 176.425 177.584 0.015 0.000 1.205 214 A CA -0.894 51.157 52.037 0.025 0.000 0.671 214 A CB 1.123 20.207 19.000 0.141 0.000 1.301 214 A HN 0.636 nan 8.150 nan 0.000 0.450 215 N N 0.626 119.346 118.700 0.034 0.000 2.444 215 N HA 0.147 4.890 4.740 0.005 0.000 0.255 215 N C 1.445 176.971 175.510 0.027 0.000 1.255 215 N CA 0.718 53.793 53.050 0.042 0.000 0.933 215 N CB 0.992 39.502 38.487 0.038 0.000 1.143 215 N HN 0.857 nan 8.380 nan 0.000 0.453 216 T N -1.734 112.841 114.554 0.035 0.000 2.737 216 T HA -0.222 4.130 4.350 0.005 0.000 0.269 216 T C 0.946 175.627 174.700 -0.032 0.000 1.040 216 T CA 1.591 63.695 62.100 0.006 0.000 1.142 216 T CB -0.239 68.631 68.868 0.003 0.000 0.861 216 T HN 0.652 nan 8.240 nan 0.000 0.456 217 D N 0.987 121.372 120.400 -0.026 0.000 2.340 217 D HA 0.137 4.780 4.640 0.005 0.000 0.220 217 D C 0.878 177.159 176.300 -0.032 0.000 1.039 217 D CA -0.034 53.942 54.000 -0.040 0.000 0.866 217 D CB -0.604 40.176 40.800 -0.033 0.000 0.913 217 D HN 0.442 nan 8.370 nan 0.000 0.523 218 S N 0.295 115.987 115.700 -0.014 0.000 2.563 218 S HA 0.241 4.714 4.470 0.005 0.000 0.294 218 S C 0.233 174.819 174.600 -0.023 0.000 1.279 218 S CA -0.158 58.037 58.200 -0.008 0.000 1.069 218 S CB 0.032 63.252 63.200 0.033 0.000 0.828 218 S HN 0.442 nan 8.310 nan 0.000 0.497 219 S N 4.523 120.194 115.700 -0.049 0.000 2.704 219 S HA 0.593 5.065 4.470 0.005 0.000 0.296 219 S C -0.350 174.185 174.600 -0.109 0.000 1.138 219 S CA -1.149 57.011 58.200 -0.067 0.000 0.875 219 S CB 0.529 63.697 63.200 -0.055 0.000 1.151 219 S HN 0.709 nan 8.310 nan 0.000 0.500 220 I N 2.212 122.710 120.570 -0.121 0.000 2.671 220 I HA 0.163 4.336 4.170 0.005 0.000 0.285 220 I C -1.913 174.136 176.117 -0.115 0.000 1.148 220 I CA -1.267 59.939 61.300 -0.156 0.000 1.386 220 I CB -0.743 37.177 38.000 -0.135 0.000 1.406 220 I HN 0.468 nan 8.210 nan 0.000 0.540 221 P HA -0.069 nan 4.420 nan 0.000 0.287 221 P C 0.760 178.013 177.300 -0.077 0.000 1.282 221 P CA 0.291 63.313 63.100 -0.130 0.000 0.804 221 P CB 0.244 31.786 31.700 -0.264 0.000 1.323 222 H N -2.160 116.881 119.070 -0.049 0.000 2.355 222 H HA 0.167 4.726 4.556 0.005 0.000 0.312 222 H C 1.478 176.784 175.328 -0.037 0.000 1.051 222 H CA 1.144 57.167 56.048 -0.040 0.000 1.389 222 H CB -1.014 28.730 29.762 -0.029 0.000 1.455 222 H HN 0.438 nan 8.280 nan 0.000 0.575 223 G N 0.821 109.566 108.800 -0.091 0.000 3.496 223 G HA2 0.086 4.049 3.960 0.005 0.000 0.273 223 G HA3 0.086 4.049 3.960 0.005 0.000 0.273 223 G C 0.766 175.616 174.900 -0.083 0.000 1.279 223 G CA -0.019 45.052 45.100 -0.048 0.000 1.041 223 G HN 0.304 nan 8.290 nan 0.000 0.539 224 S N 0.239 115.874 115.700 -0.109 0.000 2.383 224 S HA -0.031 4.441 4.470 0.005 0.000 0.229 224 S C 2.104 176.647 174.600 -0.095 0.000 1.030 224 S CA 0.646 58.769 58.200 -0.128 0.000 1.002 224 S CB -0.133 62.974 63.200 -0.154 0.000 0.829 224 S HN 0.627 nan 8.310 nan 0.000 0.467 225 G N 0.547 109.302 108.800 -0.074 0.000 2.413 225 G HA2 0.330 4.293 3.960 0.005 0.000 0.300 225 G HA3 0.330 4.293 3.960 0.005 0.000 0.300 225 G C 1.150 176.019 174.900 -0.051 0.000 1.370 225 G CA -0.061 45.000 45.100 -0.064 0.000 1.110 225 G HN 0.621 nan 8.290 nan 0.000 0.596 226 G N 0.505 109.275 108.800 -0.049 0.000 2.713 226 G HA2 -0.447 3.516 3.960 0.005 0.000 0.368 226 G HA3 -0.447 3.516 3.960 0.005 0.000 0.368 226 G C 1.398 176.286 174.900 -0.020 0.000 1.095 226 G CA 2.174 47.248 45.100 -0.043 0.000 0.935 226 G HN 1.377 nan 8.290 nan 0.000 0.696 227 R N 0.222 120.723 120.500 0.001 0.000 2.472 227 R HA 0.547 4.890 4.340 0.005 0.000 0.279 227 R C 1.763 178.091 176.300 0.047 0.000 0.953 227 R CA 0.144 56.269 56.100 0.042 0.000 1.088 227 R CB 0.012 30.356 30.300 0.073 0.000 1.197 227 R HN 0.461 nan 8.270 nan 0.000 0.536 228 L N 1.165 122.400 121.223 0.019 0.000 2.607 228 L HA 0.274 4.616 4.340 0.005 0.000 0.228 228 L C 0.311 177.165 176.870 -0.026 0.000 1.123 228 L CA -0.006 54.858 54.840 0.039 0.000 0.890 228 L CB -0.084 41.986 42.059 0.019 0.000 1.103 228 L HN 0.217 nan 8.230 nan 0.000 0.468 229 L N 0.710 121.898 121.223 -0.057 0.000 3.976 229 L HA -0.311 4.031 4.340 0.005 0.000 0.418 229 L C 1.232 177.964 176.870 -0.229 0.000 1.177 229 L CA 0.462 55.233 54.840 -0.115 0.000 0.968 229 L CB -2.312 39.696 42.059 -0.087 0.000 1.933 229 L HN 0.537 nan 8.230 nan 0.000 0.976 230 G N -1.587 107.076 108.800 -0.228 0.000 2.168 230 G HA2 -0.345 3.618 3.960 0.005 0.000 0.263 230 G HA3 -0.345 3.618 3.960 0.005 0.000 0.263 230 G C 0.737 175.356 174.900 -0.468 0.000 0.977 230 G CA 0.689 45.604 45.100 -0.308 0.000 0.659 230 G HN 0.448 nan 8.290 nan 0.000 0.533 231 L N -2.139 118.762 121.223 -0.537 0.000 2.269 231 L HA 0.461 4.804 4.340 0.005 0.000 0.200 231 L C 1.046 177.334 176.870 -0.970 0.000 1.069 231 L CA 0.481 54.767 54.840 -0.923 0.000 0.804 231 L CB -0.033 41.307 42.059 -1.198 0.000 0.987 231 L HN 0.137 nan 8.230 nan 0.000 0.468 232 F N -0.598 119.234 119.950 -0.197 0.000 2.561 232 F HA 0.407 4.937 4.527 0.004 0.000 0.321 232 F C -1.755 173.910 175.800 -0.225 0.000 1.065 232 F CA -2.143 55.750 58.000 -0.178 0.000 0.934 232 F CB 0.429 39.352 39.000 -0.129 0.000 1.215 232 F HN -0.298 nan 8.300 nan 0.000 0.471 233 P HA 0.083 nan 4.420 nan 0.000 0.234 233 P C -0.883 176.313 177.300 -0.173 0.000 1.175 233 P CA 0.771 63.642 63.100 -0.382 0.000 0.801 233 P CB 0.275 31.478 31.700 -0.827 0.000 0.891 234 D N -1.682 118.689 120.400 -0.049 0.000 2.592 234 D HA 0.525 5.168 4.640 0.005 0.000 0.263 234 D C 0.136 176.417 176.300 -0.032 0.000 1.132 234 D CA -1.029 52.958 54.000 -0.022 0.000 0.996 234 D CB 0.281 41.077 40.800 -0.006 0.000 1.442 234 D HN -0.179 nan 8.370 nan 0.000 0.486 235 A N -0.093 122.702 122.820 -0.041 0.000 2.275 235 A HA 0.110 4.433 4.320 0.005 0.000 0.212 235 A C 0.471 177.992 177.584 -0.104 0.000 1.201 235 A CA -0.201 51.795 52.037 -0.067 0.000 0.843 235 A CB -0.783 18.196 19.000 -0.036 0.000 0.873 235 A HN 0.428 nan 8.150 nan 0.000 0.492 236 N N 0.000 118.641 118.700 -0.098 0.000 1.763 236 N HA 0.000 4.743 4.740 0.005 0.000 0.220 236 N CA 0.000 52.989 53.050 -0.102 0.000 0.885 236 N CB 0.000 38.446 38.487 -0.069 0.000 1.341 236 N HN 0.000 nan 8.380 nan 0.000 0.667