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_A 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 0.000 177.594 177.584 0.017 0.000 1.274 1 A CA 0.000 52.050 52.037 0.022 0.000 0.836 1 A CB 0.000 19.024 19.000 0.040 0.000 0.831 2 D N 1.830 122.230 120.400 0.000 0.000 2.371 2 D HA 0.431 5.073 4.640 0.004 0.000 0.256 2 D C -0.006 176.296 176.300 0.003 0.000 1.193 2 D CA 1.020 55.005 54.000 -0.024 0.000 0.881 2 D CB 0.871 41.616 40.800 -0.090 0.000 1.143 2 D HN 0.387 nan 8.370 nan 0.000 0.473 3 T N 4.358 118.925 114.554 0.021 0.000 2.723 3 T HA 0.321 4.674 4.350 0.004 0.000 0.297 3 T C 0.358 175.080 174.700 0.036 0.000 0.925 3 T CA -0.417 61.717 62.100 0.055 0.000 1.030 3 T CB 0.361 69.274 68.868 0.076 0.000 0.905 3 T HN 0.150 nan 8.240 nan 0.000 0.502 4 I N 3.804 124.405 120.570 0.050 0.000 2.509 4 I HA 0.480 4.653 4.170 0.004 0.000 0.293 4 I C -0.441 175.743 176.117 0.113 0.000 1.020 4 I CA -0.923 60.373 61.300 -0.006 0.000 1.088 4 I CB 2.095 39.904 38.000 -0.318 0.000 1.267 4 I HN 0.280 nan 8.210 nan 0.000 0.430 5 V N 4.942 124.915 119.914 0.099 0.000 2.483 5 V HA 0.842 4.965 4.120 0.004 0.000 0.297 5 V C -0.042 176.137 176.094 0.142 0.000 1.027 5 V CA -0.367 62.015 62.300 0.136 0.000 0.855 5 V CB 1.739 33.633 31.823 0.118 0.000 0.995 5 V HN 0.938 nan 8.190 nan 0.000 0.424 6 A N 4.232 127.162 122.820 0.183 0.000 2.569 6 A HA 0.956 5.279 4.320 0.004 0.000 0.290 6 A C -1.561 176.164 177.584 0.234 0.000 1.136 6 A CA -0.650 51.506 52.037 0.198 0.000 0.710 6 A CB 2.293 21.384 19.000 0.151 0.000 1.303 6 A HN 0.611 nan 8.150 nan 0.000 0.413 7 V N 1.768 121.849 119.914 0.278 0.000 2.444 7 V HA 0.422 4.545 4.120 0.004 0.000 0.294 7 V C -0.390 175.802 176.094 0.162 0.000 1.022 7 V CA -0.377 62.063 62.300 0.233 0.000 0.850 7 V CB 1.472 33.467 31.823 0.287 0.000 0.992 7 V HN 0.994 nan 8.190 nan 0.000 0.426 8 E N 5.448 125.703 120.200 0.091 0.000 2.191 8 E HA 0.599 4.952 4.350 0.004 0.000 0.278 8 E C -1.377 175.189 176.600 -0.055 0.000 0.972 8 E CA -0.910 55.510 56.400 0.034 0.000 0.804 8 E CB 1.938 31.666 29.700 0.048 0.000 1.110 8 E HN 0.366 nan 8.360 nan 0.000 0.394 9 L N 3.430 124.599 121.223 -0.089 0.000 2.504 9 L HA 0.218 4.561 4.340 0.004 0.000 0.249 9 L C -0.578 176.339 176.870 0.078 0.000 1.120 9 L CA -0.312 54.430 54.840 -0.164 0.000 0.997 9 L CB 0.463 42.299 42.059 -0.373 0.000 1.349 9 L HN 0.623 nan 8.230 nan 0.000 0.439 10 D N 0.542 120.933 120.400 -0.015 0.000 2.344 10 D HA 0.066 4.709 4.640 0.004 0.000 0.253 10 D C 1.311 177.635 176.300 0.040 0.000 1.255 10 D CA 0.192 54.130 54.000 -0.103 0.000 0.894 10 D CB 1.168 41.621 40.800 -0.578 0.000 1.067 10 D HN 0.525 nan 8.370 nan 0.000 0.492 11 T N 1.125 115.757 114.554 0.130 0.000 3.107 11 T HA 0.048 4.401 4.350 0.004 0.000 0.249 11 T C 0.283 175.090 174.700 0.179 0.000 1.096 11 T CA -0.066 62.115 62.100 0.135 0.000 1.012 11 T CB -0.104 68.841 68.868 0.129 0.000 0.977 11 T HN 0.300 nan 8.240 nan 0.000 0.527 12 Y N 1.976 122.303 120.300 0.044 0.000 2.354 12 Y HA 0.517 5.069 4.550 0.004 0.000 0.330 12 Y C -3.133 172.825 175.900 0.097 0.000 1.011 12 Y CA -3.039 55.092 58.100 0.052 0.000 1.099 12 Y CB 2.257 40.752 38.460 0.058 0.000 1.179 12 Y HN -0.073 nan 8.280 nan 0.000 0.442 13 P HA 0.242 nan 4.420 nan 0.000 0.277 13 P C -1.360 175.669 177.300 -0.451 0.000 1.354 13 P CA -0.033 62.863 63.100 -0.340 0.000 0.891 13 P CB 0.070 31.594 31.700 -0.294 0.000 1.058 14 N N 1.187 119.802 118.700 -0.141 0.000 2.868 14 N HA 0.040 4.783 4.740 0.004 0.000 0.252 14 N C 1.510 176.989 175.510 -0.053 0.000 1.130 14 N CA -0.188 52.847 53.050 -0.026 0.000 1.026 14 N CB 0.111 38.658 38.487 0.099 0.000 1.335 14 N HN 0.356 nan 8.380 nan 0.000 0.516 15 T N -1.442 113.055 114.554 -0.094 0.000 2.849 15 T HA -0.240 4.113 4.350 0.004 0.000 0.270 15 T C 1.213 175.878 174.700 -0.059 0.000 1.066 15 T CA 1.365 63.406 62.100 -0.098 0.000 1.130 15 T CB -0.166 68.644 68.868 -0.097 0.000 0.864 15 T HN 0.463 nan 8.240 nan 0.000 0.481 16 D N 1.909 122.293 120.400 -0.027 0.000 2.310 16 D HA -0.064 4.579 4.640 0.004 0.000 0.212 16 D C 1.839 178.128 176.300 -0.018 0.000 0.965 16 D CA 1.001 54.993 54.000 -0.014 0.000 0.879 16 D CB -0.339 40.466 40.800 0.009 0.000 0.921 16 D HN 0.791 nan 8.370 nan 0.000 0.510 17 I N -4.888 115.670 120.570 -0.021 0.000 4.009 17 I HA 0.534 4.707 4.170 0.004 0.000 0.331 17 I C 1.095 177.183 176.117 -0.049 0.000 1.462 17 I CA -0.143 61.140 61.300 -0.029 0.000 1.117 17 I CB 0.947 38.938 38.000 -0.015 0.000 1.091 17 I HN 0.026 nan 8.210 nan 0.000 0.410 18 G N 0.877 109.639 108.800 -0.064 0.000 2.184 18 G HA2 -0.217 3.746 3.960 0.004 0.000 0.206 18 G HA3 -0.217 3.746 3.960 0.004 0.000 0.206 18 G C -0.342 174.478 174.900 -0.133 0.000 0.995 18 G CA -0.181 44.865 45.100 -0.090 0.000 0.651 18 G HN 0.422 nan 8.290 nan 0.000 0.511 19 D N 2.571 122.894 120.400 -0.128 0.000 2.455 19 D HA 0.389 5.032 4.640 0.004 0.000 0.241 19 D C -1.273 174.795 176.300 -0.386 0.000 1.138 19 D CA -0.597 53.270 54.000 -0.222 0.000 0.877 19 D CB 1.152 41.912 40.800 -0.067 0.000 1.187 19 D HN 0.230 nan 8.370 nan 0.000 0.451 20 P HA -0.016 nan 4.420 nan 0.000 0.271 20 P C 0.253 177.113 177.300 -0.733 0.000 1.233 20 P CA -0.388 62.233 63.100 -0.798 0.000 0.789 20 P CB 0.566 31.479 31.700 -1.311 0.000 0.951 21 N N 0.692 119.027 118.700 -0.609 0.000 2.906 21 N HA 0.018 4.761 4.740 0.004 0.000 0.282 21 N C -0.944 174.478 175.510 -0.147 0.000 1.293 21 N CA -0.026 52.847 53.050 -0.296 0.000 1.059 21 N CB -1.292 37.117 38.487 -0.129 0.000 1.388 21 N HN 0.321 nan 8.380 nan 0.000 0.533 22 Y N -3.182 117.099 120.300 -0.031 0.000 2.677 22 Y HA 0.364 4.916 4.550 0.004 0.000 0.334 22 Y C -0.468 175.538 175.900 0.175 0.000 1.196 22 Y CA -1.356 56.762 58.100 0.030 0.000 1.059 22 Y CB 0.326 38.805 38.460 0.032 0.000 1.315 22 Y HN -0.175 nan 8.280 nan 0.000 0.455 23 Q N 3.172 123.185 119.800 0.355 0.000 2.330 23 Q HA 0.235 4.578 4.340 0.004 0.000 0.279 23 Q C -0.560 175.781 176.000 0.567 0.000 1.024 23 Q CA 0.514 56.511 55.803 0.323 0.000 0.900 23 Q CB 0.275 29.050 28.738 0.062 0.000 1.221 23 Q HN 0.849 nan 8.270 nan 0.000 0.396 24 H N 0.111 119.445 119.070 0.440 0.000 3.017 24 H HA 0.531 5.089 4.556 0.005 0.000 0.346 24 H C -1.038 174.521 175.328 0.385 0.000 1.286 24 H CA -1.118 55.206 56.048 0.459 0.000 1.120 24 H CB 0.509 30.486 29.762 0.358 0.000 1.860 24 H HN 0.547 nan 8.280 nan 0.000 0.542 25 I N -0.093 120.643 120.570 0.278 0.000 2.577 25 I HA 0.795 4.967 4.170 0.004 0.000 0.305 25 I C 0.369 176.583 176.117 0.162 0.000 0.986 25 I CA -0.834 60.495 61.300 0.047 0.000 1.189 25 I CB 1.959 39.906 38.000 -0.089 0.000 1.355 25 I HN 0.756 nan 8.210 nan 0.000 0.476 26 G N 4.495 113.359 108.800 0.106 0.000 2.696 26 G HA2 0.688 4.651 3.960 0.004 0.000 0.295 26 G HA3 0.688 4.651 3.960 0.004 0.000 0.295 26 G C -1.350 173.606 174.900 0.093 0.000 1.398 26 G CA -0.723 44.456 45.100 0.132 0.000 0.920 26 G HN 0.574 nan 8.290 nan 0.000 0.492 27 I N 2.116 122.725 120.570 0.064 0.000 2.306 27 I HA 0.213 4.386 4.170 0.004 0.000 0.288 27 I C -0.705 175.407 176.117 -0.009 0.000 1.036 27 I CA -0.864 60.471 61.300 0.058 0.000 1.221 27 I CB 1.177 39.218 38.000 0.068 0.000 1.385 27 I HN 0.190 nan 8.210 nan 0.000 0.472 28 N N 8.019 126.757 118.700 0.064 0.000 2.426 28 N HA 0.529 5.271 4.740 0.004 0.000 0.275 28 N C -0.699 174.861 175.510 0.084 0.000 1.019 28 N CA -0.234 52.851 53.050 0.057 0.000 0.941 28 N CB 1.990 40.578 38.487 0.167 0.000 1.123 28 N HN 0.431 nan 8.380 nan 0.000 0.486 29 I N 1.999 122.576 120.570 0.012 0.000 2.420 29 I HA 0.154 4.326 4.170 0.004 0.000 0.282 29 I C 0.487 176.643 176.117 0.065 0.000 1.019 29 I CA -0.410 60.928 61.300 0.065 0.000 1.130 29 I CB 0.880 38.913 38.000 0.055 0.000 1.262 29 I HN 0.415 nan 8.210 nan 0.000 0.454 30 K N 1.886 122.385 120.400 0.166 0.000 3.274 30 K HA -0.213 4.109 4.320 0.004 0.000 0.305 30 K C 0.030 176.638 176.600 0.013 0.000 1.225 30 K CA 1.071 57.470 56.287 0.187 0.000 0.904 30 K CB -0.913 31.650 32.500 0.105 0.000 1.227 30 K HN 0.627 nan 8.250 nan 0.000 0.453 31 S N -0.699 114.798 115.700 -0.339 0.000 2.542 31 S HA 0.388 4.860 4.470 0.004 0.000 0.276 31 S C 0.092 174.037 174.600 -1.091 0.000 1.148 31 S CA -0.796 56.867 58.200 -0.894 0.000 0.886 31 S CB 1.549 64.521 63.200 -0.380 0.000 1.109 31 S HN 0.145 nan 8.310 nan 0.000 0.458 32 I N 3.089 122.894 120.570 -1.274 0.000 2.756 32 I HA 0.172 4.345 4.170 0.004 0.000 0.262 32 I C 1.100 177.084 176.117 -0.221 0.000 1.225 32 I CA 0.930 61.938 61.300 -0.486 0.000 1.472 32 I CB -0.174 37.703 38.000 -0.205 0.000 1.094 32 I HN 0.587 nan 8.210 nan 0.000 0.454 33 R N 0.834 121.185 120.500 -0.248 0.000 2.309 33 R HA 0.200 4.542 4.340 0.004 0.000 0.331 33 R C 0.221 176.442 176.300 -0.132 0.000 1.116 33 R CA -0.139 55.873 56.100 -0.147 0.000 0.970 33 R CB 0.141 30.359 30.300 -0.137 0.000 1.024 33 R HN 0.179 nan 8.270 nan 0.000 0.472 34 S N 2.996 118.647 115.700 -0.081 0.000 2.549 34 S HA 0.029 4.501 4.470 0.004 0.000 0.286 34 S C 1.040 175.556 174.600 -0.141 0.000 1.314 34 S CA -0.466 57.688 58.200 -0.077 0.000 1.062 34 S CB 0.958 64.164 63.200 0.010 0.000 0.865 34 S HN 0.456 nan 8.310 nan 0.000 0.498 35 K N 0.888 121.128 120.400 -0.267 0.000 2.296 35 K HA 0.198 4.521 4.320 0.004 0.000 0.200 35 K C 0.495 176.909 176.600 -0.309 0.000 1.048 35 K CA 0.405 56.419 56.287 -0.456 0.000 0.966 35 K CB -0.042 31.767 32.500 -1.151 0.000 0.754 35 K HN 0.703 nan 8.250 nan 0.000 0.466 36 A N 0.986 123.706 122.820 -0.166 0.000 2.532 36 A HA 0.450 4.773 4.320 0.004 0.000 0.296 36 A C -0.464 177.152 177.584 0.053 0.000 1.058 36 A CA -0.692 51.352 52.037 0.011 0.000 0.729 36 A CB 1.048 20.124 19.000 0.127 0.000 1.285 36 A HN 0.112 nan 8.150 nan 0.000 0.396 37 T N -1.024 113.582 114.554 0.087 0.000 2.907 37 T HA 0.937 5.289 4.350 0.004 0.000 0.290 37 T C -0.303 174.510 174.700 0.188 0.000 1.066 37 T CA -0.610 61.584 62.100 0.157 0.000 1.012 37 T CB 2.010 70.960 68.868 0.137 0.000 1.184 37 T HN 0.903 nan 8.240 nan 0.000 0.522 38 T N 0.571 115.282 114.554 0.261 0.000 2.923 38 T HA 0.510 4.863 4.350 0.004 0.000 0.311 38 T C -0.626 174.276 174.700 0.336 0.000 1.183 38 T CA -0.936 61.311 62.100 0.244 0.000 1.020 38 T CB 1.987 70.952 68.868 0.162 0.000 1.165 38 T HN 0.882 nan 8.240 nan 0.000 0.482 39 R N 1.148 121.755 120.500 0.178 0.000 2.484 39 R HA 0.271 4.614 4.340 0.004 0.000 0.293 39 R C -1.312 175.136 176.300 0.247 0.000 1.023 39 R CA -0.122 55.993 56.100 0.026 0.000 1.037 39 R CB 0.346 30.350 30.300 -0.493 0.000 0.951 39 R HN 0.668 nan 8.270 nan 0.000 0.418 40 W N 5.298 126.677 121.300 0.131 0.000 2.883 40 W HA 0.390 5.053 4.660 0.005 0.000 0.335 40 W C -1.558 175.041 176.519 0.133 0.000 1.083 40 W CA -1.074 56.349 57.345 0.129 0.000 1.233 40 W CB 1.484 31.030 29.460 0.143 0.000 1.412 40 W HN 0.500 nan 8.180 nan 0.000 0.490 41 N N 4.746 123.263 118.700 -0.305 0.000 2.511 41 N HA 0.239 4.982 4.740 0.004 0.000 0.249 41 N C -0.920 174.176 175.510 -0.690 0.000 0.971 41 N CA -0.345 52.460 53.050 -0.409 0.000 0.938 41 N CB 1.957 40.350 38.487 -0.157 0.000 1.131 41 N HN 0.204 nan 8.380 nan 0.000 0.505 42 V N 2.576 121.983 119.914 -0.845 0.000 2.673 42 V HA -0.062 4.061 4.120 0.004 0.000 0.303 42 V C 0.670 176.544 176.094 -0.366 0.000 1.046 42 V CA 0.336 62.249 62.300 -0.645 0.000 1.126 42 V CB 0.488 32.026 31.823 -0.475 0.000 0.934 42 V HN 0.485 nan 8.190 nan 0.000 0.487 43 Q N 3.219 122.728 119.800 -0.486 0.000 2.400 43 Q HA 0.223 4.566 4.340 0.004 0.000 0.255 43 Q C -0.290 175.517 176.000 -0.321 0.000 1.008 43 Q CA -0.499 54.939 55.803 -0.609 0.000 0.841 43 Q CB 1.048 29.106 28.738 -1.133 0.000 1.220 43 Q HN 0.687 nan 8.270 nan 0.000 0.474 44 D N 1.070 121.371 120.400 -0.164 0.000 2.525 44 D HA -0.045 4.598 4.640 0.004 0.000 0.235 44 D C 1.092 177.366 176.300 -0.045 0.000 1.137 44 D CA 1.923 55.888 54.000 -0.059 0.000 0.868 44 D CB 0.761 41.530 40.800 -0.051 0.000 1.180 44 D HN 0.892 nan 8.370 nan 0.000 0.465 45 G N 3.304 112.118 108.800 0.023 0.000 2.220 45 G HA2 -0.260 3.703 3.960 0.004 0.000 0.269 45 G HA3 -0.260 3.703 3.960 0.004 0.000 0.269 45 G C 0.350 175.272 174.900 0.037 0.000 0.977 45 G CA 0.503 45.622 45.100 0.032 0.000 0.634 45 G HN 0.509 nan 8.290 nan 0.000 0.539 46 K N 0.306 120.718 120.400 0.021 0.000 2.110 46 K HA 0.614 4.937 4.320 0.004 0.000 0.263 46 K C 0.200 176.952 176.600 0.254 0.000 0.975 46 K CA -0.754 55.565 56.287 0.053 0.000 0.895 46 K CB 2.239 34.636 32.500 -0.171 0.000 1.060 46 K HN 0.061 nan 8.250 nan 0.000 0.448 47 V N 2.125 122.140 119.914 0.168 0.000 2.432 47 V HA 0.313 4.436 4.120 0.004 0.000 0.271 47 V C 0.799 176.802 176.094 -0.152 0.000 1.046 47 V CA -0.254 62.056 62.300 0.018 0.000 0.945 47 V CB 0.965 32.784 31.823 -0.007 0.000 0.992 47 V HN 0.870 nan 8.190 nan 0.000 0.471 48 G N 3.508 111.795 108.800 -0.854 0.000 2.537 48 G HA2 0.719 4.681 3.960 0.004 0.000 0.323 48 G HA3 0.719 4.681 3.960 0.004 0.000 0.323 48 G C -0.689 173.486 174.900 -1.209 0.000 1.207 48 G CA -0.467 43.794 45.100 -1.398 0.000 0.976 48 G HN 0.575 nan 8.290 nan 0.000 0.487 49 T N -0.360 113.771 114.554 -0.705 0.000 2.893 49 T HA 0.713 5.065 4.350 0.004 0.000 0.293 49 T C -0.315 174.128 174.700 -0.429 0.000 1.027 49 T CA -0.182 61.621 62.100 -0.495 0.000 0.988 49 T CB 1.814 70.487 68.868 -0.326 0.000 1.043 49 T HN 0.999 nan 8.240 nan 0.000 0.461 50 A N 2.311 124.735 122.820 -0.660 0.000 2.401 50 A HA 0.803 5.126 4.320 0.004 0.000 0.310 50 A C -1.143 176.032 177.584 -0.681 0.000 1.075 50 A CA -0.798 50.882 52.037 -0.596 0.000 0.746 50 A CB 1.107 19.708 19.000 -0.665 0.000 1.277 50 A HN 0.926 nan 8.150 nan 0.000 0.425 51 H N 1.282 120.265 119.070 -0.145 0.000 2.689 51 H HA 0.487 5.046 4.556 0.004 0.000 0.346 51 H C -1.374 173.926 175.328 -0.046 0.000 1.037 51 H CA -0.198 55.802 56.048 -0.080 0.000 1.234 51 H CB 1.595 31.317 29.762 -0.067 0.000 1.572 51 H HN 0.514 nan 8.280 nan 0.000 0.524 52 I N 1.682 122.295 120.570 0.071 0.000 2.474 52 I HA 0.290 4.462 4.170 0.004 0.000 0.294 52 I C -0.015 176.126 176.117 0.040 0.000 1.005 52 I CA -0.243 61.101 61.300 0.074 0.000 1.113 52 I CB 1.889 39.933 38.000 0.073 0.000 1.289 52 I HN 0.335 nan 8.210 nan 0.000 0.436 53 S N 4.443 120.138 115.700 -0.009 0.000 2.549 53 S HA 0.704 5.177 4.470 0.004 0.000 0.280 53 S C -1.643 172.834 174.600 -0.206 0.000 1.109 53 S CA -0.591 57.521 58.200 -0.148 0.000 0.905 53 S CB 2.065 65.204 63.200 -0.101 0.000 1.081 53 S HN 0.504 nan 8.310 nan 0.000 0.477 54 Y N 2.147 122.068 120.300 -0.631 0.000 2.641 54 Y HA 0.630 5.183 4.550 0.004 0.000 0.333 54 Y C -1.776 173.886 175.900 -0.398 0.000 1.174 54 Y CA -0.677 57.108 58.100 -0.525 0.000 1.057 54 Y CB 1.470 39.562 38.460 -0.614 0.000 1.322 54 Y HN 0.664 nan 8.280 nan 0.000 0.457 55 N N 1.521 119.507 118.700 -1.190 0.000 2.554 55 N HA 0.101 4.843 4.740 0.004 0.000 0.271 55 N C -0.653 174.246 175.510 -1.018 0.000 1.081 55 N CA 0.302 52.890 53.050 -0.770 0.000 0.994 55 N CB 1.895 40.127 38.487 -0.426 0.000 1.641 55 N HN 0.747 nan 8.380 nan 0.000 0.511 56 S N 1.303 116.639 115.700 -0.607 0.000 2.515 56 S HA -0.016 4.457 4.470 0.004 0.000 0.231 56 S C 1.480 175.951 174.600 -0.216 0.000 0.987 56 S CA 0.857 58.849 58.200 -0.347 0.000 0.936 56 S CB -0.052 63.099 63.200 -0.081 0.000 0.766 56 S HN 0.299 nan 8.310 nan 0.000 0.528 57 V N 1.641 121.421 119.914 -0.223 0.000 2.426 57 V HA 0.172 4.295 4.120 0.004 0.000 0.242 57 V C 3.021 179.034 176.094 -0.136 0.000 1.036 57 V CA 1.170 63.385 62.300 -0.142 0.000 1.044 57 V CB -1.291 30.459 31.823 -0.122 0.000 0.688 57 V HN 0.575 nan 8.190 nan 0.000 0.462 58 A N -0.799 121.914 122.820 -0.178 0.000 1.969 58 A HA -0.165 4.158 4.320 0.004 0.000 0.218 58 A C 1.441 178.963 177.584 -0.103 0.000 1.169 58 A CA 1.365 53.319 52.037 -0.139 0.000 0.635 58 A CB -0.453 18.453 19.000 -0.156 0.000 0.810 58 A HN 0.577 nan 8.150 nan 0.000 0.445 59 K N -1.536 118.780 120.400 -0.140 0.000 3.012 59 K HA -0.214 4.109 4.320 0.004 0.000 0.259 59 K C 0.067 176.754 176.600 0.144 0.000 0.989 59 K CA 1.117 57.444 56.287 0.065 0.000 0.728 59 K CB -1.309 31.227 32.500 0.060 0.000 1.260 59 K HN 0.736 nan 8.250 nan 0.000 0.480 60 R N 1.202 121.768 120.500 0.110 0.000 2.476 60 R HA 0.370 4.713 4.340 0.004 0.000 0.305 60 R C -1.187 175.269 176.300 0.259 0.000 0.965 60 R CA -0.920 55.265 56.100 0.143 0.000 0.867 60 R CB 0.952 31.278 30.300 0.043 0.000 1.176 60 R HN 0.110 nan 8.270 nan 0.000 0.447 61 L N 4.353 125.752 121.223 0.292 0.000 2.265 61 L HA 0.521 4.864 4.340 0.004 0.000 0.288 61 L C -0.985 175.996 176.870 0.186 0.000 1.058 61 L CA 0.361 55.359 54.840 0.263 0.000 0.809 61 L CB 1.429 43.623 42.059 0.225 0.000 1.179 61 L HN 0.836 nan 8.230 nan 0.000 0.429 62 S N 4.005 119.784 115.700 0.132 0.000 2.570 62 S HA 1.007 5.479 4.470 0.004 0.000 0.286 62 S C -0.690 173.966 174.600 0.093 0.000 1.099 62 S CA -0.266 57.996 58.200 0.103 0.000 0.913 62 S CB 1.799 65.037 63.200 0.063 0.000 1.085 62 S HN 1.128 nan 8.310 nan 0.000 0.480 63 A N 0.995 123.864 122.820 0.082 0.000 2.454 63 A HA 0.890 5.213 4.320 0.004 0.000 0.302 63 A C -1.253 176.348 177.584 0.029 0.000 1.079 63 A CA -0.752 51.321 52.037 0.060 0.000 0.731 63 A CB 1.347 20.385 19.000 0.063 0.000 1.299 63 A HN 1.339 nan 8.150 nan 0.000 0.413 64 I N 0.764 121.345 120.570 0.019 0.000 2.619 64 I HA 0.703 4.875 4.170 0.004 0.000 0.292 64 I C -1.627 174.466 176.117 -0.039 0.000 1.100 64 I CA -0.685 60.621 61.300 0.010 0.000 1.043 64 I CB 2.090 40.120 38.000 0.050 0.000 1.239 64 I HN 0.664 nan 8.210 nan 0.000 0.420 65 V N 7.327 127.184 119.914 -0.095 0.000 2.577 65 V HA 0.863 4.986 4.120 0.004 0.000 0.303 65 V C -0.987 175.085 176.094 -0.037 0.000 1.042 65 V CA 0.237 62.434 62.300 -0.172 0.000 0.872 65 V CB 1.980 33.511 31.823 -0.487 0.000 0.998 65 V HN 0.982 nan 8.190 nan 0.000 0.423 66 S N 5.711 121.391 115.700 -0.034 0.000 2.536 66 S HA 0.780 5.253 4.470 0.004 0.000 0.287 66 S C -1.285 173.278 174.600 -0.063 0.000 1.101 66 S CA -0.648 57.578 58.200 0.043 0.000 0.950 66 S CB 1.688 64.926 63.200 0.065 0.000 1.056 66 S HN 0.587 nan 8.310 nan 0.000 0.481 67 Y N 1.206 121.577 120.300 0.120 0.000 2.488 67 Y HA 0.581 5.134 4.550 0.006 0.000 0.325 67 Y C -2.146 173.770 175.900 0.027 0.000 1.204 67 Y CA -1.906 56.225 58.100 0.052 0.000 1.229 67 Y CB 0.659 39.169 38.460 0.083 0.000 1.274 67 Y HN 0.509 nan 8.280 nan 0.000 0.493 68 P HA 0.228 nan 4.420 nan 0.000 0.270 68 P C 0.304 177.669 177.300 0.108 0.000 1.227 68 P CA 1.070 64.238 63.100 0.114 0.000 0.788 68 P CB 0.408 32.158 31.700 0.083 0.000 0.926 69 G N 0.395 109.237 108.800 0.069 0.000 2.545 69 G HA2 -0.044 3.919 3.960 0.004 0.000 0.240 69 G HA3 -0.044 3.919 3.960 0.004 0.000 0.240 69 G C 0.759 175.697 174.900 0.063 0.000 1.172 69 G CA 0.092 45.225 45.100 0.055 0.000 0.949 69 G HN 0.774 nan 8.290 nan 0.000 0.574 70 G N -0.251 108.590 108.800 0.068 0.000 2.739 70 G HA2 0.491 4.453 3.960 0.004 0.000 0.200 70 G HA3 0.491 4.453 3.960 0.004 0.000 0.200 70 G C 0.975 175.931 174.900 0.094 0.000 1.069 70 G CA 1.484 46.624 45.100 0.067 0.000 0.768 70 G HN 1.965 nan 8.290 nan 0.000 0.565 71 S N 1.155 116.928 115.700 0.121 0.000 2.596 71 S HA 0.487 4.960 4.470 0.004 0.000 0.298 71 S C -0.097 174.627 174.600 0.207 0.000 1.255 71 S CA -0.104 58.192 58.200 0.160 0.000 1.083 71 S CB 1.050 64.359 63.200 0.180 0.000 0.837 71 S HN 0.175 nan 8.310 nan 0.000 0.499 72 S N 1.241 117.048 115.700 0.178 0.000 2.556 72 S HA 0.861 5.333 4.470 0.004 0.000 0.271 72 S C -0.820 173.877 174.600 0.162 0.000 1.135 72 S CA -0.748 57.550 58.200 0.163 0.000 0.858 72 S CB 1.970 65.230 63.200 0.099 0.000 1.114 72 S HN 1.238 nan 8.310 nan 0.000 0.468 73 A N 1.547 124.449 122.820 0.137 0.000 2.455 73 A HA 0.860 5.183 4.320 0.004 0.000 0.300 73 A C -0.351 177.261 177.584 0.047 0.000 1.040 73 A CA -0.699 51.407 52.037 0.115 0.000 0.697 73 A CB 1.486 20.604 19.000 0.197 0.000 1.265 73 A HN 0.868 nan 8.150 nan 0.000 0.407 74 T N -1.023 113.563 114.554 0.055 0.000 2.908 74 T HA 0.782 5.134 4.350 0.004 0.000 0.290 74 T C -0.985 173.752 174.700 0.061 0.000 1.034 74 T CA -0.654 61.472 62.100 0.042 0.000 1.010 74 T CB 1.494 70.386 68.868 0.040 0.000 1.068 74 T HN 1.817 nan 8.240 nan 0.000 0.481 75 V N 1.110 121.062 119.914 0.065 0.000 3.087 75 V HA 0.857 4.979 4.120 0.004 0.000 0.306 75 V C -1.134 175.023 176.094 0.106 0.000 1.187 75 V CA -0.337 62.018 62.300 0.092 0.000 0.999 75 V CB 2.438 34.324 31.823 0.104 0.000 1.049 75 V HN 1.235 nan 8.190 nan 0.000 0.431 76 S N 3.312 119.093 115.700 0.134 0.000 2.533 76 S HA 0.762 5.235 4.470 0.004 0.000 0.271 76 S C -2.224 172.516 174.600 0.234 0.000 1.143 76 S CA -0.363 57.927 58.200 0.151 0.000 0.891 76 S CB 1.579 64.838 63.200 0.099 0.000 1.105 76 S HN 0.921 nan 8.310 nan 0.000 0.468 77 Y N 2.150 122.496 120.300 0.077 0.000 2.433 77 Y HA 0.426 4.979 4.550 0.004 0.000 0.337 77 Y C -1.401 174.548 175.900 0.082 0.000 1.026 77 Y CA -0.861 57.283 58.100 0.073 0.000 1.037 77 Y CB 1.347 39.852 38.460 0.075 0.000 1.245 77 Y HN 0.535 nan 8.280 nan 0.000 0.443 78 D N 4.840 124.953 120.400 -0.478 0.000 2.316 78 D HA 0.433 5.075 4.640 0.004 0.000 0.245 78 D C -1.055 174.988 176.300 -0.429 0.000 1.171 78 D CA 0.507 54.314 54.000 -0.322 0.000 0.856 78 D CB 1.695 42.342 40.800 -0.256 0.000 1.090 78 D HN 0.383 nan 8.370 nan 0.000 0.476 79 V N 2.238 122.096 119.914 -0.094 0.000 3.000 79 V HA 0.184 4.307 4.120 0.004 0.000 0.300 79 V C -1.765 174.397 176.094 0.113 0.000 1.251 79 V CA -0.879 61.424 62.300 0.004 0.000 0.972 79 V CB 2.629 34.536 31.823 0.141 0.000 1.065 79 V HN 0.331 nan 8.190 nan 0.000 0.431 80 D N 5.092 125.544 120.400 0.087 0.000 2.441 80 D HA 0.299 4.942 4.640 0.004 0.000 0.221 80 D C 1.114 177.466 176.300 0.087 0.000 1.156 80 D CA -0.086 53.985 54.000 0.118 0.000 0.896 80 D CB 1.118 41.944 40.800 0.043 0.000 1.028 80 D HN 0.617 nan 8.370 nan 0.000 0.509 81 L N 3.189 124.470 121.223 0.095 0.000 2.549 81 L HA -0.069 4.274 4.340 0.004 0.000 0.229 81 L C 2.165 179.091 176.870 0.095 0.000 1.158 81 L CA 0.169 55.034 54.840 0.042 0.000 0.842 81 L CB -0.299 41.673 42.059 -0.145 0.000 0.952 81 L HN 0.449 nan 8.230 nan 0.000 0.452 82 N N 0.618 119.301 118.700 -0.028 0.000 2.120 82 N HA -0.171 4.571 4.740 0.004 0.000 0.188 82 N C 1.383 176.719 175.510 -0.291 0.000 1.024 82 N CA 1.161 53.959 53.050 -0.420 0.000 0.852 82 N CB 0.083 38.301 38.487 -0.448 0.000 1.003 82 N HN 0.434 nan 8.380 nan 0.000 0.424 83 N N 0.684 119.319 118.700 -0.107 0.000 2.409 83 N HA -0.032 4.710 4.740 0.004 0.000 0.179 83 N C 1.403 176.947 175.510 0.057 0.000 1.032 83 N CA 0.416 53.446 53.050 -0.032 0.000 0.898 83 N CB 0.162 38.640 38.487 -0.015 0.000 0.971 83 N HN 0.309 nan 8.380 nan 0.000 0.441 84 I N 0.343 120.969 120.570 0.093 0.000 2.810 84 I HA 0.140 4.313 4.170 0.004 0.000 0.262 84 I C 0.892 177.116 176.117 0.178 0.000 1.131 84 I CA 0.413 61.788 61.300 0.125 0.000 1.453 84 I CB -0.486 37.581 38.000 0.110 0.000 1.161 84 I HN -0.072 nan 8.210 nan 0.000 0.444 85 L N 2.295 123.673 121.223 0.259 0.000 2.344 85 L HA 0.351 4.694 4.340 0.004 0.000 0.272 85 L C -2.066 175.043 176.870 0.399 0.000 1.035 85 L CA -1.699 53.314 54.840 0.288 0.000 0.807 85 L CB 0.877 43.097 42.059 0.267 0.000 1.237 85 L HN -0.067 nan 8.230 nan 0.000 0.442 86 P HA -0.062 nan 4.420 nan 0.000 0.268 86 P C 0.199 177.430 177.300 -0.115 0.000 1.208 86 P CA -0.056 63.134 63.100 0.148 0.000 0.777 86 P CB 0.641 32.398 31.700 0.096 0.000 0.875 87 E N 1.049 120.936 120.200 -0.522 0.000 2.171 87 E HA -0.173 4.179 4.350 0.004 0.000 0.197 87 E C -0.473 175.730 176.600 -0.663 0.000 0.997 87 E CA 1.083 56.699 56.400 -1.307 0.000 0.810 87 E CB 0.042 29.100 29.700 -1.070 0.000 0.738 87 E HN 0.432 nan 8.360 nan 0.000 0.467 88 W N -0.073 121.071 121.300 -0.260 0.000 2.785 88 W HA 0.427 5.089 4.660 0.004 0.000 0.333 88 W C -0.626 175.842 176.519 -0.086 0.000 1.062 88 W CA -0.832 56.436 57.345 -0.129 0.000 1.233 88 W CB 1.793 31.167 29.460 -0.143 0.000 1.413 88 W HN -0.134 nan 8.180 nan 0.000 0.489 89 V N 0.008 120.040 119.914 0.197 0.000 3.165 89 V HA 0.709 4.831 4.120 0.004 0.000 0.309 89 V C -0.967 175.169 176.094 0.070 0.000 1.267 89 V CA -1.722 60.631 62.300 0.090 0.000 1.067 89 V CB 2.239 34.073 31.823 0.018 0.000 1.082 89 V HN 0.558 nan 8.190 nan 0.000 0.451 90 R N 0.003 120.497 120.500 -0.011 0.000 2.744 90 R HA 0.811 5.154 4.340 0.004 0.000 0.279 90 R C -1.261 174.912 176.300 -0.212 0.000 0.977 90 R CA -0.564 55.500 56.100 -0.060 0.000 0.906 90 R CB 2.360 32.631 30.300 -0.048 0.000 1.197 90 R HN 1.035 nan 8.270 nan 0.000 0.463 91 V N -0.647 119.105 119.914 -0.271 0.000 2.547 91 V HA 0.980 5.102 4.120 0.004 0.000 0.299 91 V C 0.021 175.867 176.094 -0.414 0.000 1.040 91 V CA -0.376 61.624 62.300 -0.499 0.000 0.913 91 V CB 1.522 33.025 31.823 -0.534 0.000 0.992 91 V HN 0.877 nan 8.190 nan 0.000 0.449 92 G N 2.879 111.016 108.800 -1.104 0.000 2.727 92 G HA2 0.716 4.679 3.960 0.004 0.000 0.289 92 G HA3 0.716 4.679 3.960 0.004 0.000 0.289 92 G C -1.744 172.511 174.900 -1.076 0.000 1.418 92 G CA -1.080 43.428 45.100 -0.987 0.000 0.818 92 G HN 0.856 nan 8.290 nan 0.000 0.486 93 L N 1.222 122.016 121.223 -0.715 0.000 2.362 93 L HA 0.672 5.015 4.340 0.004 0.000 0.275 93 L C 0.171 176.969 176.870 -0.121 0.000 0.998 93 L CA -0.790 53.733 54.840 -0.529 0.000 0.820 93 L CB 2.231 43.749 42.059 -0.901 0.000 1.270 93 L HN 0.717 nan 8.230 nan 0.000 0.415 94 S N 2.019 117.727 115.700 0.012 0.000 2.599 94 S HA 0.983 5.455 4.470 0.004 0.000 0.294 94 S C -0.790 173.746 174.600 -0.106 0.000 1.094 94 S CA -0.568 57.605 58.200 -0.046 0.000 0.931 94 S CB 2.616 65.746 63.200 -0.117 0.000 1.093 94 S HN 0.798 nan 8.310 nan 0.000 0.488 95 A N 0.905 123.665 122.820 -0.100 0.000 2.587 95 A HA 0.948 5.271 4.320 0.004 0.000 0.293 95 A C -0.471 177.076 177.584 -0.060 0.000 1.087 95 A CA -0.380 51.613 52.037 -0.073 0.000 0.692 95 A CB 1.399 20.361 19.000 -0.063 0.000 1.291 95 A HN 2.151 nan 8.150 nan 0.000 0.407 96 S N -0.391 115.289 115.700 -0.034 0.000 2.550 96 S HA 0.856 5.329 4.470 0.004 0.000 0.270 96 S C -0.550 174.046 174.600 -0.006 0.000 1.145 96 S CA 0.155 58.338 58.200 -0.028 0.000 0.852 96 S CB 1.485 64.666 63.200 -0.031 0.000 1.119 96 S HN 2.010 nan 8.310 nan 0.000 0.465 97 T N -0.409 114.137 114.554 -0.013 0.000 2.908 97 T HA 0.869 5.222 4.350 0.004 0.000 0.290 97 T C 0.609 175.295 174.700 -0.024 0.000 1.034 97 T CA -0.278 61.819 62.100 -0.005 0.000 1.010 97 T CB 1.287 70.153 68.868 -0.002 0.000 1.068 97 T HN 1.109 nan 8.240 nan 0.000 0.481 98 G N 0.399 109.180 108.800 -0.033 0.000 3.410 98 G HA2 0.448 4.411 3.960 0.004 0.000 0.189 98 G HA3 0.448 4.411 3.960 0.004 0.000 0.189 98 G C 0.694 175.522 174.900 -0.121 0.000 1.404 98 G CA -0.236 44.822 45.100 -0.072 0.000 0.898 98 G HN 0.726 nan 8.290 nan 0.000 0.650 99 L N -0.571 120.522 121.223 -0.217 0.000 1.994 99 L HA 0.213 4.555 4.340 0.004 0.000 0.208 99 L C 0.768 177.436 176.870 -0.337 0.000 1.071 99 L CA 0.901 55.538 54.840 -0.338 0.000 0.745 99 L CB -0.891 40.836 42.059 -0.553 0.000 0.892 99 L HN 0.317 nan 8.230 nan 0.000 0.431 100 Y N 1.280 121.482 120.300 -0.163 0.000 2.336 100 Y HA 0.357 4.910 4.550 0.004 0.000 0.331 100 Y C 0.594 176.433 175.900 -0.100 0.000 1.211 100 Y CA -0.466 57.547 58.100 -0.145 0.000 1.346 100 Y CB 0.254 38.577 38.460 -0.228 0.000 1.271 100 Y HN 0.189 nan 8.280 nan 0.000 0.538 101 K N 1.445 121.912 120.400 0.112 0.000 2.400 101 K HA 0.775 5.098 4.320 0.004 0.000 0.246 101 K C -1.316 175.320 176.600 0.059 0.000 0.995 101 K CA -1.046 55.275 56.287 0.056 0.000 0.840 101 K CB 3.024 35.541 32.500 0.028 0.000 1.293 101 K HN 0.757 nan 8.250 nan 0.000 0.445 102 E N -0.172 120.058 120.200 0.050 0.000 2.407 102 E HA 0.171 4.524 4.350 0.004 0.000 0.279 102 E C -1.294 175.341 176.600 0.058 0.000 1.012 102 E CA -1.015 55.421 56.400 0.060 0.000 0.800 102 E CB 1.513 31.258 29.700 0.075 0.000 1.276 102 E HN 0.674 nan 8.360 nan 0.000 0.452 103 T N -0.016 114.580 114.554 0.070 0.000 2.870 103 T HA 0.293 4.646 4.350 0.004 0.000 0.300 103 T C -0.212 174.545 174.700 0.096 0.000 0.989 103 T CA -0.563 61.581 62.100 0.073 0.000 1.139 103 T CB -0.102 68.815 68.868 0.082 0.000 0.920 103 T HN 0.486 nan 8.240 nan 0.000 0.537 104 N N 2.127 120.869 118.700 0.071 0.000 2.936 104 N HA 0.294 5.036 4.740 0.004 0.000 0.243 104 N C -0.934 174.617 175.510 0.069 0.000 1.149 104 N CA -0.578 52.519 53.050 0.078 0.000 0.914 104 N CB 0.953 39.457 38.487 0.028 0.000 1.179 104 N HN 0.602 nan 8.380 nan 0.000 0.502 105 T N 1.967 116.599 114.554 0.130 0.000 2.795 105 T HA 0.402 4.755 4.350 0.004 0.000 0.282 105 T C 0.104 174.909 174.700 0.176 0.000 0.980 105 T CA -0.476 61.693 62.100 0.115 0.000 1.012 105 T CB 1.179 70.123 68.868 0.125 0.000 0.936 105 T HN 0.123 nan 8.240 nan 0.000 0.457 106 I N 4.194 124.830 120.570 0.109 0.000 2.377 106 I HA 0.282 4.455 4.170 0.004 0.000 0.293 106 I C 0.373 176.681 176.117 0.318 0.000 0.987 106 I CA -0.657 60.767 61.300 0.208 0.000 1.185 106 I CB 1.469 39.496 38.000 0.044 0.000 1.341 106 I HN 0.579 nan 8.210 nan 0.000 0.455 107 L N 4.033 125.494 121.223 0.398 0.000 2.609 107 L HA 0.184 4.527 4.340 0.004 0.000 0.230 107 L C 0.763 177.906 176.870 0.454 0.000 1.087 107 L CA 0.422 55.500 54.840 0.397 0.000 0.874 107 L CB -0.044 42.155 42.059 0.234 0.000 1.114 107 L HN 0.755 nan 8.230 nan 0.000 0.488 108 S N -1.588 114.424 115.700 0.519 0.000 2.547 108 S HA 0.602 5.075 4.470 0.004 0.000 0.270 108 S C -2.425 172.588 174.600 0.689 0.000 1.150 108 S CA -0.603 57.858 58.200 0.435 0.000 0.850 108 S CB 1.775 65.129 63.200 0.257 0.000 1.118 108 S HN 0.109 nan 8.310 nan 0.000 0.461 109 W N 2.532 124.100 121.300 0.447 0.000 3.479 109 W HA 0.693 5.356 4.660 0.004 0.000 0.304 109 W C -1.554 175.208 176.519 0.405 0.000 1.243 109 W CA 0.096 57.760 57.345 0.533 0.000 1.202 109 W CB 1.390 31.294 29.460 0.740 0.000 1.346 109 W HN 1.445 nan 8.180 nan 0.000 0.539 110 S N 3.651 119.550 115.700 0.332 0.000 2.547 110 S HA 0.840 5.313 4.470 0.004 0.000 0.270 110 S C -1.894 172.539 174.600 -0.278 0.000 1.150 110 S CA -0.703 57.376 58.200 -0.202 0.000 0.850 110 S CB 2.449 65.593 63.200 -0.095 0.000 1.118 110 S HN 0.800 nan 8.310 nan 0.000 0.461 111 F N 1.189 120.576 119.950 -0.939 0.000 2.607 111 F HA 0.610 5.140 4.527 0.004 0.000 0.322 111 F C -0.985 174.596 175.800 -0.366 0.000 1.176 111 F CA 0.020 57.611 58.000 -0.681 0.000 0.977 111 F CB 1.981 40.379 39.000 -1.003 0.000 1.242 111 F HN 0.751 nan 8.300 nan 0.000 0.465 112 T N 3.896 118.004 114.554 -0.743 0.000 2.794 112 T HA 0.542 4.895 4.350 0.004 0.000 0.280 112 T C -0.809 173.320 174.700 -0.952 0.000 0.987 112 T CA -0.629 61.081 62.100 -0.650 0.000 0.993 112 T CB 1.443 70.007 68.868 -0.506 0.000 0.939 112 T HN 0.569 nan 8.240 nan 0.000 0.449 113 S N 2.899 118.267 115.700 -0.553 0.000 2.532 113 S HA 0.604 5.077 4.470 0.004 0.000 0.299 113 S C -1.215 173.343 174.600 -0.070 0.000 1.105 113 S CA -0.919 57.156 58.200 -0.207 0.000 1.018 113 S CB 0.552 63.810 63.200 0.097 0.000 1.021 113 S HN 0.598 nan 8.310 nan 0.000 0.483 114 K N 3.508 123.884 120.400 -0.040 0.000 2.371 114 K HA 0.562 4.885 4.320 0.004 0.000 0.251 114 K C -1.468 175.122 176.600 -0.017 0.000 0.934 114 K CA -1.044 55.221 56.287 -0.037 0.000 0.798 114 K CB 1.557 34.015 32.500 -0.070 0.000 1.204 114 K HN 0.389 nan 8.250 nan 0.000 0.427 115 L N 2.817 124.022 121.223 -0.029 0.000 2.319 115 L HA 0.443 4.785 4.340 0.004 0.000 0.281 115 L C -0.300 176.550 176.870 -0.033 0.000 1.005 115 L CA -0.459 54.355 54.840 -0.043 0.000 0.828 115 L CB 1.248 43.250 42.059 -0.096 0.000 1.227 115 L HN 0.613 nan 8.230 nan 0.000 0.415 116 K N 1.076 121.457 120.400 -0.031 0.000 2.208 116 K HA 0.746 5.069 4.320 0.004 0.000 0.247 116 K C -0.257 176.331 176.600 -0.021 0.000 0.953 116 K CA -0.236 56.034 56.287 -0.029 0.000 0.837 116 K CB 2.362 34.839 32.500 -0.039 0.000 1.131 116 K HN 0.612 nan 8.250 nan 0.000 0.431 117 T N -0.517 114.027 114.554 -0.017 0.000 2.589 117 T HA 0.213 4.565 4.350 0.004 0.000 0.261 117 T C -1.147 173.546 174.700 -0.011 0.000 0.936 117 T CA -0.732 61.362 62.100 -0.010 0.000 1.202 117 T CB 0.458 69.326 68.868 -0.001 0.000 1.576 117 T HN 0.620 nan 8.240 nan 0.000 0.464 118 N N 2.174 120.870 118.700 -0.006 0.000 3.178 118 N HA 0.373 5.116 4.740 0.004 0.000 0.300 118 N C -0.536 174.970 175.510 -0.007 0.000 1.242 118 N CA 0.103 53.149 53.050 -0.007 0.000 1.192 118 N CB 0.505 38.990 38.487 -0.003 0.000 1.463 118 N HN 0.394 nan 8.380 nan 0.000 0.539 119 S N -0.828 114.866 115.700 -0.011 0.000 2.636 119 S HA 0.162 4.635 4.470 0.004 0.000 0.266 119 S C 0.153 174.743 174.600 -0.017 0.000 1.116 119 S CA -0.468 57.726 58.200 -0.011 0.000 0.893 119 S CB 0.271 63.467 63.200 -0.006 0.000 1.171 119 S HN 0.245 nan 8.310 nan 0.000 0.482 120 T N 1.573 116.117 114.554 -0.017 0.000 3.001 120 T HA 0.442 4.794 4.350 0.004 0.000 0.251 120 T C 0.728 175.417 174.700 -0.018 0.000 1.040 120 T CA 0.528 62.615 62.100 -0.022 0.000 0.985 120 T CB -0.039 68.814 68.868 -0.024 0.000 1.011 120 T HN 1.071 nan 8.240 nan 0.000 0.509 121 A N 2.897 125.710 122.820 -0.011 0.000 2.512 121 A HA 0.139 4.462 4.320 0.004 0.000 0.278 121 A C -0.096 177.483 177.584 -0.007 0.000 1.128 121 A CA -0.169 51.865 52.037 -0.005 0.000 0.818 121 A CB -0.549 18.452 19.000 0.002 0.000 1.044 121 A HN 0.198 nan 8.150 nan 0.000 0.526 122 D N 2.544 122.938 120.400 -0.011 0.000 2.487 122 D HA 0.219 4.862 4.640 0.004 0.000 0.243 122 D C 1.491 177.793 176.300 0.003 0.000 1.154 122 D CA 1.013 55.006 54.000 -0.011 0.000 0.876 122 D CB 1.035 41.825 40.800 -0.016 0.000 1.161 122 D HN 0.579 nan 8.370 nan 0.000 0.478 123 A N 3.652 126.473 122.820 0.002 0.000 1.908 123 A HA -0.169 4.153 4.320 0.004 0.000 0.218 123 A C 0.969 178.573 177.584 0.034 0.000 1.181 123 A CA 1.476 53.523 52.037 0.016 0.000 0.627 123 A CB -0.047 18.957 19.000 0.007 0.000 0.818 123 A HN 0.647 nan 8.150 nan 0.000 0.445 124 Q N -1.693 118.122 119.800 0.025 0.000 2.426 124 Q HA 0.505 4.848 4.340 0.004 0.000 0.278 124 Q C -1.618 174.403 176.000 0.035 0.000 1.007 124 Q CA -0.035 55.799 55.803 0.052 0.000 0.850 124 Q CB 1.762 30.552 28.738 0.086 0.000 1.427 124 Q HN 0.560 nan 8.270 nan 0.000 0.391 125 S N 1.978 117.711 115.700 0.056 0.000 2.567 125 S HA 0.783 5.256 4.470 0.004 0.000 0.270 125 S C -1.983 172.667 174.600 0.084 0.000 1.152 125 S CA -0.850 57.377 58.200 0.044 0.000 0.835 125 S CB 1.630 64.830 63.200 -0.000 0.000 1.115 125 S HN 0.693 nan 8.310 nan 0.000 0.459 126 L N 1.187 122.464 121.223 0.090 0.000 2.422 126 L HA 0.899 5.242 4.340 0.004 0.000 0.264 126 L C -1.724 175.213 176.870 0.113 0.000 0.984 126 L CA -0.139 54.789 54.840 0.147 0.000 0.819 126 L CB 2.209 44.418 42.059 0.250 0.000 1.330 126 L HN 1.120 nan 8.230 nan 0.000 0.410 127 H N 3.977 123.023 119.070 -0.039 0.000 3.149 127 H HA 0.613 5.172 4.556 0.004 0.000 0.334 127 H C -1.880 173.361 175.328 -0.144 0.000 1.000 127 H CA -0.808 55.134 56.048 -0.176 0.000 1.415 127 H CB 1.036 30.700 29.762 -0.163 0.000 1.819 127 H HN 0.552 nan 8.280 nan 0.000 0.486 128 F N 1.376 121.005 119.950 -0.535 0.000 2.577 128 F HA 0.841 5.370 4.527 0.004 0.000 0.318 128 F C -1.176 174.129 175.800 -0.827 0.000 1.065 128 F CA -0.834 56.723 58.000 -0.739 0.000 0.929 128 F CB 1.977 40.444 39.000 -0.889 0.000 1.237 128 F HN 0.340 nan 8.300 nan 0.000 0.468 129 T N 2.995 117.173 114.554 -0.626 0.000 2.991 129 T HA 0.579 4.932 4.350 0.004 0.000 0.303 129 T C -1.579 172.806 174.700 -0.525 0.000 1.015 129 T CA -0.393 61.413 62.100 -0.490 0.000 1.007 129 T CB 0.860 69.503 68.868 -0.375 0.000 1.034 129 T HN 0.450 nan 8.240 nan 0.000 0.446 130 F N 2.454 122.397 119.950 -0.012 0.000 2.482 130 F HA 0.540 5.069 4.527 0.004 0.000 0.331 130 F C 1.214 176.881 175.800 -0.222 0.000 1.115 130 F CA -0.937 56.951 58.000 -0.186 0.000 0.955 130 F CB 1.563 40.353 39.000 -0.350 0.000 1.136 130 F HN 0.440 nan 8.300 nan 0.000 0.452 131 N N 0.846 119.499 118.700 -0.078 0.000 2.325 131 N HA 0.047 4.790 4.740 0.004 0.000 0.220 131 N C -0.435 175.024 175.510 -0.086 0.000 1.176 131 N CA 0.222 53.245 53.050 -0.045 0.000 0.861 131 N CB 0.726 39.213 38.487 0.000 0.000 1.230 131 N HN 0.540 nan 8.380 nan 0.000 0.479 132 Q N -0.128 119.586 119.800 -0.143 0.000 2.323 132 Q HA 0.427 4.770 4.340 0.004 0.000 0.271 132 Q C -1.712 174.185 176.000 -0.173 0.000 1.048 132 Q CA -0.387 55.364 55.803 -0.087 0.000 0.792 132 Q CB 1.525 30.275 28.738 0.020 0.000 1.280 132 Q HN -0.059 nan 8.270 nan 0.000 0.441 133 F N 1.575 121.605 119.950 0.133 0.000 2.405 133 F HA 0.374 4.903 4.527 0.003 0.000 0.355 133 F C 0.903 176.741 175.800 0.062 0.000 1.121 133 F CA -0.661 57.386 58.000 0.079 0.000 1.112 133 F CB 1.177 40.180 39.000 0.005 0.000 1.126 133 F HN 0.490 nan 8.300 nan 0.000 0.481 134 S N 2.008 117.828 115.700 0.201 0.000 2.569 134 S HA -0.062 4.411 4.470 0.004 0.000 0.274 134 S C 0.996 175.664 174.600 0.114 0.000 1.353 134 S CA -0.543 57.735 58.200 0.130 0.000 1.023 134 S CB 0.809 64.070 63.200 0.102 0.000 0.876 134 S HN 0.825 nan 8.310 nan 0.000 0.540 135 Q N 0.611 120.457 119.800 0.077 0.000 2.508 135 Q HA 0.020 4.362 4.340 0.004 0.000 0.214 135 Q C -0.229 175.793 176.000 0.037 0.000 0.979 135 Q CA 0.956 56.792 55.803 0.056 0.000 0.911 135 Q CB -0.169 28.594 28.738 0.041 0.000 0.969 135 Q HN 0.796 nan 8.270 nan 0.000 0.504 136 N N 0.093 118.815 118.700 0.037 0.000 2.732 136 N HA 0.142 4.884 4.740 0.004 0.000 0.230 136 N C -2.881 172.636 175.510 0.012 0.000 1.487 136 N CA -0.993 52.066 53.050 0.015 0.000 0.765 136 N CB 1.192 39.683 38.487 0.006 0.000 1.384 136 N HN -0.064 nan 8.380 nan 0.000 0.530 137 P HA 0.132 nan 4.420 nan 0.000 0.273 137 P C -0.015 177.265 177.300 -0.034 0.000 1.319 137 P CA -0.196 62.916 63.100 0.019 0.000 0.885 137 P CB 0.967 32.683 31.700 0.027 0.000 1.015 138 K N 2.106 122.468 120.400 -0.064 0.000 2.486 138 K HA -0.052 4.271 4.320 0.004 0.000 0.194 138 K C 0.749 177.171 176.600 -0.297 0.000 1.033 138 K CA 0.849 57.037 56.287 -0.166 0.000 1.004 138 K CB -0.146 32.251 32.500 -0.171 0.000 0.798 138 K HN 0.523 nan 8.250 nan 0.000 0.495 139 D N -0.195 120.096 120.400 -0.181 0.000 2.339 139 D HA -0.001 4.641 4.640 0.004 0.000 0.217 139 D C 0.493 176.658 176.300 -0.225 0.000 1.050 139 D CA -0.024 53.819 54.000 -0.263 0.000 0.856 139 D CB 0.002 40.732 40.800 -0.117 0.000 0.922 139 D HN 0.042 nan 8.370 nan 0.000 0.518 140 L N 0.731 121.906 121.223 -0.080 0.000 2.329 140 L HA 0.440 4.783 4.340 0.004 0.000 0.279 140 L C -0.110 176.792 176.870 0.054 0.000 1.014 140 L CA -1.034 53.796 54.840 -0.016 0.000 0.814 140 L CB 2.447 44.488 42.059 -0.030 0.000 1.257 140 L HN -0.245 nan 8.230 nan 0.000 0.424 141 I N 4.524 125.133 120.570 0.064 0.000 2.281 141 I HA 0.199 4.372 4.170 0.004 0.000 0.293 141 I C -0.273 175.849 176.117 0.007 0.000 1.085 141 I CA -0.081 61.245 61.300 0.044 0.000 1.257 141 I CB 0.445 38.435 38.000 -0.016 0.000 1.430 141 I HN 0.324 nan 8.210 nan 0.000 0.489 142 L N 7.461 128.681 121.223 -0.006 0.000 2.276 142 L HA 0.406 4.749 4.340 0.004 0.000 0.286 142 L C -0.065 176.787 176.870 -0.029 0.000 1.061 142 L CA -0.279 54.543 54.840 -0.030 0.000 0.807 142 L CB 0.674 42.706 42.059 -0.044 0.000 1.177 142 L HN 0.583 nan 8.230 nan 0.000 0.429 143 Q N 1.635 121.414 119.800 -0.036 0.000 2.387 143 Q HA 0.671 5.014 4.340 0.004 0.000 0.273 143 Q C 0.445 176.414 176.000 -0.051 0.000 1.089 143 Q CA -0.317 55.462 55.803 -0.040 0.000 0.824 143 Q CB 2.405 31.119 28.738 -0.039 0.000 1.367 143 Q HN 0.787 nan 8.270 nan 0.000 0.443 144 G N 1.674 110.443 108.800 -0.051 0.000 2.564 144 G HA2 -0.321 3.642 3.960 0.004 0.000 0.273 144 G HA3 -0.321 3.642 3.960 0.004 0.000 0.273 144 G C -0.136 174.734 174.900 -0.051 0.000 1.242 144 G CA 0.321 45.388 45.100 -0.056 0.000 0.951 144 G HN 0.753 nan 8.290 nan 0.000 0.564 145 D N 1.624 121.992 120.400 -0.053 0.000 2.363 145 D HA 0.402 5.045 4.640 0.004 0.000 0.226 145 D C 1.520 177.789 176.300 -0.052 0.000 1.020 145 D CA 1.083 55.054 54.000 -0.048 0.000 0.892 145 D CB -0.416 40.358 40.800 -0.044 0.000 0.900 145 D HN 0.919 nan 8.370 nan 0.000 0.531 146 A N 0.759 123.541 122.820 -0.063 0.000 2.520 146 A HA 0.451 4.774 4.320 0.004 0.000 0.245 146 A C 0.724 178.263 177.584 -0.075 0.000 1.072 146 A CA -0.000 51.989 52.037 -0.080 0.000 0.761 146 A CB 0.176 19.118 19.000 -0.098 0.000 1.004 146 A HN 0.176 nan 8.150 nan 0.000 0.499 147 S N 0.537 116.188 115.700 -0.083 0.000 2.643 147 S HA 0.781 5.253 4.470 0.004 0.000 0.270 147 S C -0.508 174.043 174.600 -0.082 0.000 1.166 147 S CA -0.075 58.084 58.200 -0.068 0.000 0.815 147 S CB 1.216 64.391 63.200 -0.042 0.000 1.139 147 S HN 1.730 nan 8.310 nan 0.000 0.472 148 T N -0.341 114.182 114.554 -0.051 0.000 2.779 148 T HA 0.637 4.989 4.350 0.004 0.000 0.280 148 T C -0.553 174.153 174.700 0.009 0.000 0.987 148 T CA -0.568 61.514 62.100 -0.030 0.000 0.966 148 T CB 0.687 69.560 68.868 0.009 0.000 0.933 148 T HN 0.789 nan 8.240 nan 0.000 0.442 149 D N 2.088 122.502 120.400 0.023 0.000 2.414 149 D HA 0.162 4.805 4.640 0.004 0.000 0.251 149 D C 1.349 177.678 176.300 0.049 0.000 1.252 149 D CA -0.412 53.608 54.000 0.033 0.000 0.999 149 D CB 0.353 41.174 40.800 0.036 0.000 1.093 149 D HN 0.520 nan 8.370 nan 0.000 0.515 150 S N -1.546 114.180 115.700 0.043 0.000 2.607 150 S HA -0.050 4.423 4.470 0.004 0.000 0.224 150 S C 0.553 175.186 174.600 0.055 0.000 0.969 150 S CA 0.025 58.252 58.200 0.045 0.000 0.927 150 S CB -0.218 63.002 63.200 0.034 0.000 0.772 150 S HN 0.406 nan 8.310 nan 0.000 0.533 151 D N 1.445 121.885 120.400 0.067 0.000 2.346 151 D HA 0.215 4.858 4.640 0.004 0.000 0.206 151 D C 1.362 177.724 176.300 0.103 0.000 1.001 151 D CA 0.885 54.932 54.000 0.077 0.000 0.871 151 D CB 0.122 40.968 40.800 0.078 0.000 0.943 151 D HN 0.597 nan 8.370 nan 0.000 0.518 152 G N 1.437 110.312 108.800 0.125 0.000 2.204 152 G HA2 -0.222 3.741 3.960 0.004 0.000 0.244 152 G HA3 -0.222 3.741 3.960 0.004 0.000 0.244 152 G C -0.030 175.039 174.900 0.282 0.000 1.062 152 G CA -0.386 44.825 45.100 0.184 0.000 0.798 152 G HN 0.138 nan 8.290 nan 0.000 0.496 153 N N -0.773 118.060 118.700 0.223 0.000 2.459 153 N HA 0.703 5.445 4.740 0.004 0.000 0.288 153 N C -0.496 175.056 175.510 0.070 0.000 1.186 153 N CA -0.707 52.479 53.050 0.227 0.000 0.917 153 N CB 1.783 40.355 38.487 0.141 0.000 1.219 153 N HN 0.302 nan 8.380 nan 0.000 0.525 154 L N 1.714 122.866 121.223 -0.120 0.000 2.295 154 L HA 0.295 4.638 4.340 0.004 0.000 0.281 154 L C -0.784 175.974 176.870 -0.187 0.000 1.018 154 L CA -0.368 54.254 54.840 -0.364 0.000 0.841 154 L CB 0.614 42.095 42.059 -0.964 0.000 1.218 154 L HN 0.264 nan 8.230 nan 0.000 0.424 155 Q N 6.243 125.973 119.800 -0.117 0.000 2.441 155 Q HA 0.210 4.553 4.340 0.004 0.000 0.234 155 Q C 0.968 176.912 176.000 -0.092 0.000 1.078 155 Q CA -0.173 55.589 55.803 -0.068 0.000 0.907 155 Q CB 1.373 30.092 28.738 -0.031 0.000 1.269 155 Q HN 0.821 nan 8.270 nan 0.000 0.502 156 L N 1.002 122.162 121.223 -0.106 0.000 2.042 156 L HA -0.152 4.191 4.340 0.004 0.000 0.210 156 L C 1.344 178.169 176.870 -0.075 0.000 1.076 156 L CA 1.421 56.194 54.840 -0.110 0.000 0.749 156 L CB -0.419 41.566 42.059 -0.125 0.000 0.893 156 L HN 0.494 nan 8.230 nan 0.000 0.432 157 T N -2.854 111.670 114.554 -0.050 0.000 2.940 157 T HA 0.410 4.762 4.350 0.004 0.000 0.288 157 T C 0.192 174.877 174.700 -0.026 0.000 1.033 157 T CA -1.057 61.021 62.100 -0.036 0.000 1.033 157 T CB 1.950 70.803 68.868 -0.024 0.000 1.079 157 T HN -0.092 nan 8.240 nan 0.000 0.496 158 R N 0.683 121.168 120.500 -0.024 0.000 2.679 158 R HA 0.463 4.806 4.340 0.004 0.000 0.268 158 R C -0.925 175.371 176.300 -0.007 0.000 1.044 158 R CA -0.205 55.884 56.100 -0.018 0.000 1.105 158 R CB 0.730 31.018 30.300 -0.020 0.000 0.989 158 R HN 0.587 nan 8.270 nan 0.000 0.447 159 V N 1.782 121.695 119.914 -0.003 0.000 2.610 159 V HA 0.126 4.249 4.120 0.004 0.000 0.298 159 V C -0.713 175.383 176.094 0.005 0.000 1.067 159 V CA -0.558 61.745 62.300 0.006 0.000 0.894 159 V CB 2.219 34.050 31.823 0.013 0.000 1.015 159 V HN 0.710 nan 8.190 nan 0.000 0.432 160 S N 4.120 119.823 115.700 0.005 0.000 2.520 160 S HA 0.420 4.892 4.470 0.004 0.000 0.324 160 S C 0.390 174.994 174.600 0.007 0.000 1.069 160 S CA -0.549 57.653 58.200 0.004 0.000 1.121 160 S CB 0.249 63.449 63.200 -0.000 0.000 0.971 160 S HN 0.995 nan 8.310 nan 0.000 0.463 161 N N 2.288 120.994 118.700 0.009 0.000 2.758 161 N HA -0.217 4.526 4.740 0.004 0.000 0.248 161 N C 0.760 176.278 175.510 0.014 0.000 1.076 161 N CA 0.319 53.376 53.050 0.011 0.000 0.696 161 N CB -1.433 37.059 38.487 0.008 0.000 0.979 161 N HN 0.999 nan 8.380 nan 0.000 0.550 162 G N -1.495 107.315 108.800 0.017 0.000 2.241 162 G HA2 -0.319 3.644 3.960 0.004 0.000 0.244 162 G HA3 -0.319 3.644 3.960 0.004 0.000 0.244 162 G C 0.051 174.965 174.900 0.022 0.000 0.998 162 G CA 0.314 45.427 45.100 0.021 0.000 0.621 162 G HN 0.816 nan 8.290 nan 0.000 0.519 163 S N 3.018 118.728 115.700 0.017 0.000 2.442 163 S HA 0.673 5.145 4.470 0.004 0.000 0.297 163 S C -2.194 172.415 174.600 0.016 0.000 1.131 163 S CA -1.231 56.980 58.200 0.017 0.000 1.092 163 S CB 1.773 64.981 63.200 0.013 0.000 0.998 163 S HN 0.262 nan 8.310 nan 0.000 0.478 164 P HA 0.166 nan 4.420 nan 0.000 0.272 164 P C -1.062 176.244 177.300 0.010 0.000 1.223 164 P CA -0.328 62.783 63.100 0.018 0.000 0.784 164 P CB 0.473 32.190 31.700 0.029 0.000 0.923 165 Q N 0.529 120.330 119.800 0.002 0.000 2.306 165 Q HA 0.402 4.745 4.340 0.004 0.000 0.265 165 Q C 0.083 176.075 176.000 -0.014 0.000 1.022 165 Q CA -0.683 55.115 55.803 -0.008 0.000 0.853 165 Q CB 1.536 30.266 28.738 -0.013 0.000 1.327 165 Q HN 0.360 nan 8.270 nan 0.000 0.449 166 S N 1.916 117.601 115.700 -0.024 0.000 2.614 166 S HA 0.166 4.638 4.470 0.004 0.000 0.265 166 S C 0.200 174.774 174.600 -0.043 0.000 1.303 166 S CA -0.527 57.650 58.200 -0.038 0.000 1.000 166 S CB 0.216 63.381 63.200 -0.058 0.000 0.935 166 S HN 0.646 nan 8.310 nan 0.000 0.551 167 N N 0.861 119.530 118.700 -0.052 0.000 2.705 167 N HA -0.161 4.581 4.740 0.004 0.000 0.255 167 N C -0.792 174.689 175.510 -0.049 0.000 1.008 167 N CA 0.702 53.719 53.050 -0.055 0.000 0.742 167 N CB -1.152 37.299 38.487 -0.060 0.000 0.906 167 N HN 0.458 nan 8.380 nan 0.000 0.541 168 S N -0.387 115.287 115.700 -0.043 0.000 2.502 168 S HA 0.716 5.189 4.470 0.004 0.000 0.304 168 S C -0.209 174.362 174.600 -0.048 0.000 1.097 168 S CA -0.553 57.622 58.200 -0.043 0.000 1.045 168 S CB 1.730 64.910 63.200 -0.033 0.000 1.019 168 S HN 0.331 nan 8.310 nan 0.000 0.481 169 V N 1.867 121.746 119.914 -0.058 0.000 2.735 169 V HA 1.053 5.176 4.120 0.004 0.000 0.310 169 V C 0.061 176.112 176.094 -0.071 0.000 1.061 169 V CA -0.422 61.837 62.300 -0.068 0.000 0.913 169 V CB 1.260 33.034 31.823 -0.082 0.000 1.005 169 V HN 1.047 nan 8.190 nan 0.000 0.428 170 G N 3.416 112.169 108.800 -0.079 0.000 2.682 170 G HA2 0.763 4.726 3.960 0.004 0.000 0.300 170 G HA3 0.763 4.726 3.960 0.004 0.000 0.300 170 G C -1.220 173.626 174.900 -0.089 0.000 1.391 170 G CA -1.056 43.995 45.100 -0.081 0.000 0.990 170 G HN 0.827 nan 8.290 nan 0.000 0.501 171 R N -0.229 120.228 120.500 -0.073 0.000 2.837 171 R HA 0.832 5.174 4.340 0.004 0.000 0.271 171 R C -1.176 175.102 176.300 -0.038 0.000 0.993 171 R CA -1.024 55.057 56.100 -0.030 0.000 0.931 171 R CB 2.707 33.006 30.300 -0.001 0.000 1.206 171 R HN 0.810 nan 8.270 nan 0.000 0.474 172 A N 2.328 125.129 122.820 -0.031 0.000 2.466 172 A HA 0.538 4.861 4.320 0.004 0.000 0.284 172 A C -1.372 176.208 177.584 -0.006 0.000 1.049 172 A CA -0.593 51.411 52.037 -0.055 0.000 0.760 172 A CB 0.909 19.817 19.000 -0.153 0.000 1.274 172 A HN 0.482 nan 8.150 nan 0.000 0.412 173 L N 1.930 123.187 121.223 0.057 0.000 2.346 173 L HA 0.475 4.818 4.340 0.004 0.000 0.274 173 L C -0.316 176.640 176.870 0.143 0.000 1.007 173 L CA -0.845 54.042 54.840 0.079 0.000 0.818 173 L CB 1.657 43.720 42.059 0.007 0.000 1.284 173 L HN 0.741 nan 8.230 nan 0.000 0.424 174 Y N 0.920 121.252 120.300 0.052 0.000 2.511 174 Y HA -0.115 4.438 4.550 0.004 0.000 0.332 174 Y C 0.923 176.788 175.900 -0.058 0.000 1.177 174 Y CA 0.300 58.315 58.100 -0.140 0.000 1.422 174 Y CB 0.443 38.572 38.460 -0.553 0.000 1.271 174 Y HN 0.517 nan 8.280 nan 0.000 0.550 175 Y N 4.020 123.858 120.300 -0.771 0.000 2.181 175 Y HA -0.037 4.516 4.550 0.004 0.000 0.288 175 Y C 1.157 176.909 175.900 -0.246 0.000 1.146 175 Y CA 1.337 59.167 58.100 -0.449 0.000 1.164 175 Y CB -0.404 37.764 38.460 -0.487 0.000 0.982 175 Y HN 0.640 nan 8.280 nan 0.000 0.515 176 A N 1.277 124.053 122.820 -0.072 0.000 2.366 176 A HA 0.370 4.693 4.320 0.004 0.000 0.272 176 A C -2.470 175.226 177.584 0.187 0.000 1.135 176 A CA -1.438 50.685 52.037 0.143 0.000 0.804 176 A CB -0.384 18.824 19.000 0.345 0.000 1.064 176 A HN 0.159 nan 8.150 nan 0.000 0.499 177 P HA 0.279 nan 4.420 nan 0.000 0.271 177 P C -0.734 176.826 177.300 0.434 0.000 1.216 177 P CA -0.094 63.139 63.100 0.223 0.000 0.776 177 P CB 0.810 32.587 31.700 0.129 0.000 0.881 178 V N 2.926 123.062 119.914 0.369 0.000 2.435 178 V HA 0.175 4.298 4.120 0.004 0.000 0.290 178 V C 0.331 176.467 176.094 0.069 0.000 1.030 178 V CA -0.506 61.968 62.300 0.290 0.000 0.881 178 V CB 0.851 32.816 31.823 0.236 0.000 0.983 178 V HN 0.580 nan 8.190 nan 0.000 0.445 179 H N 3.325 122.116 119.070 -0.466 0.000 3.004 179 H HA 0.234 4.793 4.556 0.004 0.000 0.267 179 H C 0.722 175.753 175.328 -0.495 0.000 1.165 179 H CA -0.603 54.752 56.048 -1.155 0.000 1.450 179 H CB 1.196 30.183 29.762 -1.293 0.000 1.488 179 H HN 0.603 nan 8.280 nan 0.000 0.478 180 V N 5.292 125.020 119.914 -0.311 0.000 2.649 180 V HA -0.014 4.109 4.120 0.004 0.000 0.248 180 V C 0.607 176.729 176.094 0.047 0.000 1.054 180 V CA 0.393 62.664 62.300 -0.048 0.000 1.073 180 V CB -0.397 31.459 31.823 0.055 0.000 0.699 180 V HN 0.666 nan 8.190 nan 0.000 0.463 181 W N -1.165 120.019 121.300 -0.193 0.000 3.213 181 W HA 0.694 5.357 4.660 0.004 0.000 0.318 181 W C -2.037 174.262 176.519 -0.367 0.000 1.248 181 W CA -0.827 56.394 57.345 -0.207 0.000 1.187 181 W CB 1.464 30.898 29.460 -0.042 0.000 1.403 181 W HN -0.029 nan 8.180 nan 0.000 0.556 182 D N 1.514 121.913 120.400 -0.002 0.000 2.433 182 D HA 0.199 4.841 4.640 0.004 0.000 0.236 182 D C 0.871 177.353 176.300 0.304 0.000 1.026 182 D CA -0.378 53.629 54.000 0.013 0.000 0.884 182 D CB 2.766 43.449 40.800 -0.195 0.000 1.384 182 D HN 0.413 nan 8.370 nan 0.000 0.477 183 K N 0.038 120.633 120.400 0.325 0.000 2.097 183 K HA -0.143 4.180 4.320 0.004 0.000 0.206 183 K C 1.576 178.249 176.600 0.123 0.000 1.049 183 K CA 1.706 58.135 56.287 0.236 0.000 0.933 183 K CB -0.477 32.154 32.500 0.218 0.000 0.717 183 K HN 0.209 nan 8.250 nan 0.000 0.442 184 S N -0.176 115.586 115.700 0.102 0.000 2.603 184 S HA 0.303 4.776 4.470 0.004 0.000 0.220 184 S C 0.874 175.498 174.600 0.040 0.000 0.967 184 S CA -0.369 57.869 58.200 0.063 0.000 0.920 184 S CB -0.406 62.831 63.200 0.063 0.000 0.773 184 S HN 0.432 nan 8.310 nan 0.000 0.529 185 A N 0.501 123.344 122.820 0.039 0.000 2.332 185 A HA 0.636 4.959 4.320 0.004 0.000 0.258 185 A C 1.055 178.645 177.584 0.009 0.000 1.087 185 A CA -0.418 51.627 52.037 0.014 0.000 0.802 185 A CB 0.662 19.665 19.000 0.004 0.000 1.042 185 A HN 0.304 nan 8.150 nan 0.000 0.489 186 V N 0.779 120.690 119.914 -0.005 0.000 3.013 186 V HA 0.115 4.237 4.120 0.004 0.000 0.238 186 V C 0.171 176.248 176.094 -0.028 0.000 1.161 186 V CA 0.789 63.080 62.300 -0.016 0.000 1.170 186 V CB 0.488 32.301 31.823 -0.017 0.000 0.917 186 V HN 0.563 nan 8.190 nan 0.000 0.478 187 V N 0.008 119.904 119.914 -0.031 0.000 2.876 187 V HA 0.883 5.006 4.120 0.004 0.000 0.312 187 V C -0.684 175.393 176.094 -0.027 0.000 1.085 187 V CA -0.393 61.879 62.300 -0.047 0.000 0.945 187 V CB 1.711 33.494 31.823 -0.067 0.000 1.017 187 V HN 0.279 nan 8.190 nan 0.000 0.428 188 A N 2.790 125.600 122.820 -0.017 0.000 2.359 188 A HA 0.935 5.258 4.320 0.004 0.000 0.303 188 A C -0.371 177.229 177.584 0.027 0.000 1.066 188 A CA -0.225 51.839 52.037 0.045 0.000 0.730 188 A CB 1.738 20.828 19.000 0.150 0.000 1.211 188 A HN 1.254 nan 8.150 nan 0.000 0.439 189 S N 1.115 116.839 115.700 0.040 0.000 2.564 189 S HA 0.925 5.398 4.470 0.004 0.000 0.274 189 S C -0.744 173.921 174.600 0.108 0.000 1.124 189 S CA -0.653 57.540 58.200 -0.012 0.000 0.869 189 S CB 1.443 64.561 63.200 -0.137 0.000 1.105 189 S HN 1.766 nan 8.310 nan 0.000 0.472 190 F N -0.824 119.139 119.950 0.021 0.000 2.613 190 F HA 0.873 5.402 4.527 0.004 0.000 0.310 190 F C -1.500 174.251 175.800 -0.082 0.000 1.085 190 F CA -0.781 57.163 58.000 -0.094 0.000 0.945 190 F CB 1.456 40.516 39.000 0.100 0.000 1.298 190 F HN 0.546 nan 8.300 nan 0.000 0.455 191 D N 1.213 121.578 120.400 -0.059 0.000 2.756 191 D HA 0.656 5.299 4.640 0.004 0.000 0.226 191 D C -1.444 174.889 176.300 0.055 0.000 1.186 191 D CA -0.488 53.494 54.000 -0.030 0.000 0.845 191 D CB 2.424 43.152 40.800 -0.120 0.000 1.610 191 D HN 0.977 nan 8.370 nan 0.000 0.465 192 A N 0.845 123.734 122.820 0.114 0.000 2.515 192 A HA 0.765 5.087 4.320 0.004 0.000 0.298 192 A C -0.904 176.745 177.584 0.108 0.000 1.059 192 A CA -0.500 51.615 52.037 0.130 0.000 0.698 192 A CB 2.059 20.961 19.000 -0.162 0.000 1.289 192 A HN 0.345 nan 8.150 nan 0.000 0.404 193 T N 1.690 116.376 114.554 0.220 0.000 2.916 193 T HA 0.723 5.076 4.350 0.004 0.000 0.298 193 T C -1.055 173.881 174.700 0.394 0.000 1.031 193 T CA -0.193 61.989 62.100 0.136 0.000 0.993 193 T CB 0.908 69.835 68.868 0.098 0.000 1.045 193 T HN 1.177 nan 8.240 nan 0.000 0.454 194 F N -0.518 119.491 119.950 0.097 0.000 2.631 194 F HA 0.816 5.345 4.527 0.004 0.000 0.308 194 F C -0.485 175.390 175.800 0.125 0.000 1.097 194 F CA -1.121 56.996 58.000 0.196 0.000 0.952 194 F CB 1.166 40.254 39.000 0.146 0.000 1.307 194 F HN 0.531 nan 8.300 nan 0.000 0.450 195 T N 0.851 115.554 114.554 0.248 0.000 2.807 195 T HA 0.786 5.138 4.350 0.004 0.000 0.279 195 T C -0.945 173.913 174.700 0.263 0.000 0.993 195 T CA -0.515 61.615 62.100 0.050 0.000 0.970 195 T CB 1.329 70.205 68.868 0.013 0.000 0.950 195 T HN 0.891 nan 8.240 nan 0.000 0.441 196 F N 1.415 121.430 119.950 0.108 0.000 2.631 196 F HA 0.912 5.443 4.527 0.005 0.000 0.328 196 F C -1.548 174.357 175.800 0.175 0.000 1.067 196 F CA -2.029 56.091 58.000 0.201 0.000 0.969 196 F CB 1.466 40.637 39.000 0.284 0.000 1.332 196 F HN 0.593 nan 8.300 nan 0.000 0.490 197 L N 2.839 124.317 121.223 0.426 0.000 2.568 197 L HA 0.560 4.903 4.340 0.004 0.000 0.262 197 L C -1.831 175.246 176.870 0.345 0.000 0.980 197 L CA -0.495 54.533 54.840 0.314 0.000 0.882 197 L CB 0.954 43.126 42.059 0.187 0.000 1.198 197 L HN 0.625 nan 8.230 nan 0.000 0.425 198 I N 4.510 125.332 120.570 0.421 0.000 2.304 198 I HA 0.477 4.649 4.170 0.004 0.000 0.291 198 I C 0.104 176.334 176.117 0.189 0.000 1.018 198 I CA 0.134 61.611 61.300 0.295 0.000 1.260 198 I CB 1.172 39.368 38.000 0.327 0.000 1.390 198 I HN 0.528 nan 8.210 nan 0.000 0.475 199 K N 3.463 123.941 120.400 0.129 0.000 2.395 199 K HA 0.883 5.205 4.320 0.004 0.000 0.247 199 K C -1.018 175.619 176.600 0.061 0.000 0.973 199 K CA -0.649 55.688 56.287 0.082 0.000 0.828 199 K CB 1.786 34.332 32.500 0.076 0.000 1.272 199 K HN 0.510 nan 8.250 nan 0.000 0.439 200 S N -0.181 115.543 115.700 0.040 0.000 2.608 200 S HA 0.139 4.612 4.470 0.004 0.000 0.285 200 S C -0.089 174.523 174.600 0.021 0.000 1.108 200 S CA -0.494 57.725 58.200 0.032 0.000 0.858 200 S CB 0.773 63.993 63.200 0.033 0.000 1.077 200 S HN 0.671 nan 8.310 nan 0.000 0.450 201 T N 1.328 115.895 114.554 0.021 0.000 3.023 201 T HA 0.097 4.450 4.350 0.004 0.000 0.266 201 T C 0.093 174.800 174.700 0.013 0.000 1.093 201 T CA 0.701 62.810 62.100 0.015 0.000 1.129 201 T CB -0.393 68.485 68.868 0.016 0.000 0.899 201 T HN 0.611 nan 8.240 nan 0.000 0.491 202 D N 2.092 122.503 120.400 0.018 0.000 2.256 202 D HA 0.221 4.864 4.640 0.004 0.000 0.250 202 D C 1.216 177.511 176.300 -0.009 0.000 1.093 202 D CA -0.046 53.962 54.000 0.014 0.000 0.882 202 D CB 1.653 42.475 40.800 0.038 0.000 1.185 202 D HN 0.261 nan 8.370 nan 0.000 0.437 203 S N 0.926 116.613 115.700 -0.022 0.000 2.402 203 S HA -0.179 4.294 4.470 0.004 0.000 0.229 203 S C 0.623 175.181 174.600 -0.069 0.000 1.021 203 S CA 0.452 58.629 58.200 -0.039 0.000 0.974 203 S CB -0.069 63.110 63.200 -0.035 0.000 0.800 203 S HN 0.418 nan 8.310 nan 0.000 0.484 204 D N 2.113 122.446 120.400 -0.112 0.000 2.339 204 D HA 0.382 5.025 4.640 0.004 0.000 0.241 204 D C -0.165 175.984 176.300 -0.251 0.000 1.183 204 D CA -0.398 53.448 54.000 -0.257 0.000 0.859 204 D CB 0.551 41.056 40.800 -0.491 0.000 1.067 204 D HN 0.417 nan 8.370 nan 0.000 0.484 205 I N 0.076 120.559 120.570 -0.146 0.000 2.846 205 I HA 0.916 5.089 4.170 0.004 0.000 0.307 205 I C -1.277 174.845 176.117 0.009 0.000 1.053 205 I CA -1.111 60.166 61.300 -0.039 0.000 1.050 205 I CB 1.304 39.314 38.000 0.016 0.000 1.239 205 I HN 0.375 nan 8.210 nan 0.000 0.439 206 A N 3.312 126.163 122.820 0.052 0.000 2.594 206 A HA 0.629 4.952 4.320 0.004 0.000 0.295 206 A C -0.628 176.998 177.584 0.071 0.000 1.071 206 A CA -0.416 51.668 52.037 0.077 0.000 0.685 206 A CB 1.790 20.779 19.000 -0.019 0.000 1.285 206 A HN 0.808 nan 8.150 nan 0.000 0.405 207 D N -0.350 120.095 120.400 0.074 0.000 2.473 207 D HA 0.410 5.052 4.640 0.004 0.000 0.242 207 D C 0.702 177.065 176.300 0.105 0.000 1.106 207 D CA 1.533 55.599 54.000 0.109 0.000 0.854 207 D CB 1.587 42.438 40.800 0.086 0.000 1.192 207 D HN 1.287 nan 8.370 nan 0.000 0.503 208 G N 0.470 109.316 108.800 0.076 0.000 2.369 208 G HA2 0.207 4.170 3.960 0.004 0.000 0.293 208 G HA3 0.207 4.170 3.960 0.004 0.000 0.293 208 G C -1.749 173.161 174.900 0.017 0.000 1.301 208 G CA -0.827 44.313 45.100 0.067 0.000 0.913 208 G HN 0.015 nan 8.290 nan 0.000 0.540 209 I N -0.044 120.517 120.570 -0.015 0.000 2.769 209 I HA 0.748 4.921 4.170 0.004 0.000 0.298 209 I C 0.231 176.312 176.117 -0.061 0.000 1.128 209 I CA -1.075 60.185 61.300 -0.067 0.000 1.031 209 I CB 2.179 40.120 38.000 -0.098 0.000 1.235 209 I HN 1.102 nan 8.210 nan 0.000 0.423 210 A N 3.990 126.763 122.820 -0.078 0.000 2.454 210 A HA 0.816 5.138 4.320 0.004 0.000 0.302 210 A C -1.648 175.921 177.584 -0.026 0.000 1.079 210 A CA -0.435 51.604 52.037 0.003 0.000 0.731 210 A CB 1.743 20.758 19.000 0.024 0.000 1.299 210 A HN 0.613 nan 8.150 nan 0.000 0.413 211 F N 2.194 122.105 119.950 -0.065 0.000 2.469 211 F HA 0.809 5.339 4.527 0.004 0.000 0.332 211 F C -1.022 174.842 175.800 0.106 0.000 1.103 211 F CA -1.232 56.707 58.000 -0.102 0.000 0.979 211 F CB 1.244 40.238 39.000 -0.011 0.000 1.137 211 F HN 0.631 nan 8.300 nan 0.000 0.463 212 F N 4.589 123.962 119.950 -0.961 0.000 2.626 212 F HA 0.819 5.349 4.527 0.004 0.000 0.311 212 F C -1.986 173.330 175.800 -0.807 0.000 1.088 212 F CA -1.708 55.889 58.000 -0.671 0.000 0.949 212 F CB 0.994 39.763 39.000 -0.384 0.000 1.322 212 F HN 0.317 nan 8.300 nan 0.000 0.461 213 I N 2.034 122.400 120.570 -0.339 0.000 2.603 213 I HA 0.891 5.063 4.170 0.004 0.000 0.300 213 I C -0.369 175.747 176.117 -0.000 0.000 1.017 213 I CA -0.976 60.158 61.300 -0.275 0.000 1.098 213 I CB 1.927 39.785 38.000 -0.236 0.000 1.279 213 I HN 1.049 nan 8.210 nan 0.000 0.437 214 A N 3.898 126.727 122.820 0.016 0.000 2.610 214 A HA 0.486 4.808 4.320 0.004 0.000 0.291 214 A C -1.112 176.497 177.584 0.040 0.000 1.086 214 A CA -0.942 51.136 52.037 0.069 0.000 0.677 214 A CB 1.176 20.271 19.000 0.158 0.000 1.278 214 A HN 0.772 nan 8.150 nan 0.000 0.414 215 N N 0.691 119.413 118.700 0.037 0.000 2.345 215 N HA -0.056 4.687 4.740 0.004 0.000 0.243 215 N C 1.083 176.603 175.510 0.017 0.000 1.246 215 N CA 0.911 53.981 53.050 0.033 0.000 0.863 215 N CB 0.266 38.768 38.487 0.025 0.000 1.096 215 N HN 0.828 nan 8.380 nan 0.000 0.446 216 T N -1.742 112.818 114.554 0.010 0.000 2.759 216 T HA -0.239 4.113 4.350 0.004 0.000 0.269 216 T C 0.914 175.585 174.700 -0.048 0.000 1.042 216 T CA 1.565 63.654 62.100 -0.020 0.000 1.140 216 T CB -0.396 68.447 68.868 -0.041 0.000 0.864 216 T HN 0.734 nan 8.240 nan 0.000 0.455 217 D N 1.177 121.549 120.400 -0.046 0.000 2.328 217 D HA 0.125 4.768 4.640 0.004 0.000 0.226 217 D C 0.656 176.931 176.300 -0.043 0.000 1.066 217 D CA -0.129 53.837 54.000 -0.056 0.000 0.861 217 D CB -0.631 40.135 40.800 -0.056 0.000 0.912 217 D HN 0.350 nan 8.370 nan 0.000 0.521 218 S N 0.366 116.050 115.700 -0.026 0.000 2.626 218 S HA 0.158 4.631 4.470 0.004 0.000 0.303 218 S C 0.221 174.797 174.600 -0.041 0.000 1.256 218 S CA -0.096 58.086 58.200 -0.031 0.000 1.069 218 S CB -0.153 63.048 63.200 0.001 0.000 0.807 218 S HN 0.448 nan 8.310 nan 0.000 0.500 219 S N 4.839 120.499 115.700 -0.066 0.000 2.634 219 S HA 0.579 5.052 4.470 0.004 0.000 0.296 219 S C -0.187 174.347 174.600 -0.111 0.000 1.104 219 S CA -1.116 57.041 58.200 -0.071 0.000 0.920 219 S CB 0.706 63.874 63.200 -0.052 0.000 1.111 219 S HN 0.675 nan 8.310 nan 0.000 0.493 220 I N 2.534 123.036 120.570 -0.113 0.000 2.872 220 I HA 0.091 4.263 4.170 0.004 0.000 0.287 220 I C -2.071 173.987 176.117 -0.098 0.000 1.197 220 I CA -0.986 60.231 61.300 -0.138 0.000 1.390 220 I CB -0.524 37.405 38.000 -0.118 0.000 1.400 220 I HN 0.445 nan 8.210 nan 0.000 0.544 221 P HA 0.017 nan 4.420 nan 0.000 0.272 221 P C -0.447 176.854 177.300 0.001 0.000 1.223 221 P CA -0.225 62.849 63.100 -0.043 0.000 0.784 221 P CB 0.365 32.028 31.700 -0.061 0.000 0.923 222 H N 1.204 120.246 119.070 -0.046 0.000 3.004 222 H HA 0.294 4.853 4.556 0.005 0.000 0.316 222 H C 1.477 176.789 175.328 -0.026 0.000 1.014 222 H CA 1.938 57.966 56.048 -0.034 0.000 1.454 222 H CB -0.525 29.221 29.762 -0.026 0.000 1.472 222 H HN 0.739 nan 8.280 nan 0.000 0.571 223 G N 3.557 112.160 108.800 -0.327 0.000 2.221 223 G HA2 -0.302 3.661 3.960 0.004 0.000 0.265 223 G HA3 -0.302 3.661 3.960 0.004 0.000 0.265 223 G C 0.492 175.343 174.900 -0.082 0.000 1.041 223 G CA 0.696 45.683 45.100 -0.189 0.000 0.807 223 G HN 0.938 nan 8.290 nan 0.000 0.502 224 S N -1.055 114.594 115.700 -0.085 0.000 2.519 224 S HA 0.543 5.016 4.470 0.004 0.000 0.245 224 S C 1.308 175.871 174.600 -0.062 0.000 1.152 224 S CA 0.520 58.688 58.200 -0.053 0.000 1.175 224 S CB 1.010 64.166 63.200 -0.074 0.000 0.829 224 S HN 1.386 nan 8.310 nan 0.000 0.472 225 G N -0.474 108.290 108.800 -0.060 0.000 3.690 225 G HA2 0.606 4.568 3.960 0.004 0.000 0.283 225 G HA3 0.606 4.568 3.960 0.004 0.000 0.283 225 G C 0.429 175.304 174.900 -0.041 0.000 1.057 225 G CA 0.014 45.076 45.100 -0.063 0.000 0.821 225 G HN 0.711 nan 8.290 nan 0.000 0.526 226 G N 0.757 109.546 108.800 -0.018 0.000 3.481 226 G HA2 0.161 4.123 3.960 0.004 0.000 0.180 226 G HA3 0.161 4.123 3.960 0.004 0.000 0.180 226 G C 1.260 176.181 174.900 0.035 0.000 1.345 226 G CA 0.117 45.217 45.100 0.001 0.000 1.104 226 G HN 0.192 nan 8.290 nan 0.000 0.749 227 R N 0.808 121.346 120.500 0.063 0.000 2.316 227 R HA 0.024 4.367 4.340 0.004 0.000 0.232 227 R C 1.463 177.814 176.300 0.085 0.000 1.137 227 R CA 1.245 57.404 56.100 0.098 0.000 1.012 227 R CB -0.534 29.834 30.300 0.113 0.000 0.859 227 R HN 0.368 nan 8.270 nan 0.000 0.474 228 L N 0.981 122.244 121.223 0.068 0.000 2.607 228 L HA 0.218 4.561 4.340 0.004 0.000 0.228 228 L C 0.450 177.355 176.870 0.059 0.000 1.123 228 L CA -0.240 54.660 54.840 0.100 0.000 0.890 228 L CB -0.145 41.973 42.059 0.099 0.000 1.103 228 L HN 0.085 nan 8.230 nan 0.000 0.468 229 L N 1.042 122.274 121.223 0.015 0.000 3.781 229 L HA -0.297 4.046 4.340 0.004 0.000 0.426 229 L C 1.232 178.031 176.870 -0.118 0.000 1.197 229 L CA 0.494 55.315 54.840 -0.032 0.000 0.907 229 L CB -2.389 39.664 42.059 -0.009 0.000 1.812 229 L HN 0.557 nan 8.230 nan 0.000 0.956 230 G N -1.404 107.319 108.800 -0.128 0.000 2.187 230 G HA2 -0.332 3.630 3.960 0.004 0.000 0.261 230 G HA3 -0.332 3.630 3.960 0.004 0.000 0.261 230 G C 0.733 175.424 174.900 -0.348 0.000 1.000 230 G CA 0.675 45.653 45.100 -0.204 0.000 0.718 230 G HN 0.487 nan 8.290 nan 0.000 0.519 231 L N -2.450 118.547 121.223 -0.377 0.000 2.467 231 L HA 0.474 4.816 4.340 0.004 0.000 0.213 231 L C 0.745 177.115 176.870 -0.832 0.000 1.053 231 L CA 0.300 54.697 54.840 -0.738 0.000 0.847 231 L CB 0.179 41.694 42.059 -0.907 0.000 1.075 231 L HN 0.139 nan 8.230 nan 0.000 0.479 232 F N -0.304 119.570 119.950 -0.126 0.000 2.546 232 F HA 0.388 4.918 4.527 0.004 0.000 0.320 232 F C -1.593 174.172 175.800 -0.059 0.000 1.076 232 F CA -2.126 55.825 58.000 -0.082 0.000 0.928 232 F CB 0.800 39.764 39.000 -0.060 0.000 1.189 232 F HN -0.310 nan 8.300 nan 0.000 0.465 233 P HA -0.070 nan 4.420 nan 0.000 0.216 233 P C -0.459 176.892 177.300 0.085 0.000 1.153 233 P CA 1.476 64.629 63.100 0.089 0.000 0.844 233 P CB 0.227 31.975 31.700 0.080 0.000 0.787 234 D N -1.612 118.844 120.400 0.093 0.000 2.846 234 D HA 0.525 5.168 4.640 0.004 0.000 0.273 234 D C -0.057 176.254 176.300 0.018 0.000 1.145 234 D CA -0.839 53.189 54.000 0.046 0.000 1.091 234 D CB -0.140 40.676 40.800 0.028 0.000 1.364 234 D HN -0.088 nan 8.370 nan 0.000 0.613 235 A N -0.828 121.978 122.820 -0.022 0.000 2.564 235 A HA 0.285 4.607 4.320 0.004 0.000 0.279 235 A C 0.005 177.528 177.584 -0.101 0.000 1.232 235 A CA -0.474 51.525 52.037 -0.063 0.000 0.950 235 A CB -0.744 18.236 19.000 -0.032 0.000 1.138 235 A HN 0.357 nan 8.150 nan 0.000 0.526 236 N N 0.000 118.642 118.700 -0.097 0.000 1.763 236 N HA 0.000 4.743 4.740 0.004 0.000 0.220 236 N CA 0.000 52.991 53.050 -0.099 0.000 0.885 236 N CB 0.000 38.451 38.487 -0.060 0.000 1.341 236 N HN 0.000 nan 8.380 nan 0.000 0.667