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 1ai4_1_B DATA FIRST_RESID 1 DATA SEQUENCE SNMWVIGKSK AQDAKAIMVN GPQFGWYAPA YTYGIGLHGA GYDVTGNTPF DATA SEQUENCE AYPGLVFGHN GVISWGSTAG FGDDVDIFAE RLSAEKPGYY LHNGKWVKML DATA SEQUENCE SREETITVKN GQAETFTVWR TVHGNILQTD QTTQTAYAKS RAWDGKEVAS DATA SEQUENCE LLAWTHQMKA KNWQQWTQQA AKQALTINWY YADVNGNIGY VHTGAYPDRQ DATA SEQUENCE SGHDPRLPVP GTGKWDWKGL LPFEMNPKVY NPQSGYIANW NNSPQKDYPA DATA SEQUENCE SDLFAFLWGG ADRVTEIDRL LEQKPRLTAD QAWDVIRQTS RQDLNLRLFL DATA SEQUENCE PTLQAATSGL TQSDPRRQLV ETLTRWDGIN LLNDDGKTWQ QPGSAILNVW DATA SEQUENCE LTSMLKRTVV AAVPMPFDKW YSASGYETTQ DGPTGSLNIS VGAKILYEAV DATA SEQUENCE QGDKSPIPQA VDLFAGKPQQ EVVLAALEDT WETLSKRYGN NVSNWKTPAM DATA SEQUENCE ALTFRANNFF GVPQAAAEET RHQAEYQNRG TENDMIVFSP TTSDRPVLAW DATA SEQUENCE DVVAPGQSGF IAPDGTVDKH YEDQLKMYEN FGRKSLWLTK QDVEAHKESQ DATA SEQUENCE EVLHVQR 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.694 174.600 0.156 0.000 1.055 1 S CA 0.000 58.289 58.200 0.148 0.000 1.107 1 S CB 0.000 63.246 63.200 0.076 0.000 0.593 2 N N 0.670 119.269 118.700 -0.169 0.000 2.509 2 N HA 0.875 5.611 4.740 -0.007 0.000 0.280 2 N C -1.200 174.130 175.510 -0.300 0.000 1.306 2 N CA -0.952 51.926 53.050 -0.287 0.000 0.782 2 N CB 1.859 39.837 38.487 -0.848 0.000 1.493 2 N HN 0.504 nan 8.380 nan 0.000 0.498 3 M N 0.371 119.821 119.600 -0.250 0.000 2.413 3 M HA 0.491 4.967 4.480 -0.007 0.000 0.287 3 M C -2.455 173.789 176.300 -0.093 0.000 1.186 3 M CA -0.370 54.674 55.300 -0.426 0.000 0.927 3 M CB 1.810 33.983 32.600 -0.711 0.000 1.715 3 M HN 0.801 nan 8.290 nan 0.000 0.478 4 W N 3.262 124.430 121.300 -0.221 0.000 2.998 4 W HA 0.826 5.482 4.660 -0.006 0.000 0.335 4 W C -2.076 174.408 176.519 -0.059 0.000 1.110 4 W CA -1.247 56.028 57.345 -0.117 0.000 1.230 4 W CB 0.734 30.122 29.460 -0.121 0.000 1.405 4 W HN 0.501 nan 8.180 nan 0.000 0.493 5 V N 4.387 124.424 119.914 0.205 0.000 2.487 5 V HA 0.478 4.594 4.120 -0.007 0.000 0.298 5 V C -0.413 175.809 176.094 0.214 0.000 1.028 5 V CA -1.063 61.332 62.300 0.160 0.000 0.860 5 V CB 1.526 33.456 31.823 0.179 0.000 0.991 5 V HN 0.617 nan 8.190 nan 0.000 0.427 6 I N 3.779 124.451 120.570 0.171 0.000 2.355 6 I HA 0.621 4.787 4.170 -0.007 0.000 0.288 6 I C 0.986 177.171 176.117 0.112 0.000 0.999 6 I CA 0.099 61.494 61.300 0.159 0.000 1.163 6 I CB 1.673 39.753 38.000 0.133 0.000 1.316 6 I HN 0.765 nan 8.210 nan 0.000 0.454 7 G N 4.132 112.990 108.800 0.097 0.000 2.543 7 G HA2 0.211 4.167 3.960 -0.007 0.000 0.290 7 G HA3 0.211 4.167 3.960 -0.007 0.000 0.290 7 G C 0.683 175.605 174.900 0.037 0.000 1.310 7 G CA -0.421 44.708 45.100 0.048 0.000 1.025 7 G HN 0.644 nan 8.290 nan 0.000 0.502 8 K N -0.773 119.634 120.400 0.012 0.000 2.071 8 K HA -0.247 4.069 4.320 -0.007 0.000 0.217 8 K C 2.838 179.446 176.600 0.013 0.000 1.054 8 K CA 2.454 58.747 56.287 0.009 0.000 0.937 8 K CB -0.255 32.239 32.500 -0.011 0.000 0.719 8 K HN 0.507 nan 8.250 nan 0.000 0.454 9 S N -0.145 115.560 115.700 0.009 0.000 2.489 9 S HA -0.032 4.434 4.470 -0.007 0.000 0.228 9 S C 1.574 176.188 174.600 0.023 0.000 0.995 9 S CA 0.794 59.001 58.200 0.012 0.000 0.934 9 S CB 0.162 63.365 63.200 0.006 0.000 0.771 9 S HN 0.225 nan 8.310 nan 0.000 0.522 10 K N 0.722 121.145 120.400 0.038 0.000 2.355 10 K HA 0.440 4.756 4.320 -0.007 0.000 0.198 10 K C 0.375 176.990 176.600 0.025 0.000 1.039 10 K CA 0.166 56.475 56.287 0.037 0.000 1.075 10 K CB 0.644 33.186 32.500 0.069 0.000 0.870 10 K HN 0.447 nan 8.250 nan 0.000 0.540 11 A N 1.226 124.064 122.820 0.031 0.000 2.304 11 A HA 0.391 4.707 4.320 -0.007 0.000 0.301 11 A C -0.793 176.803 177.584 0.021 0.000 1.132 11 A CA -0.268 51.787 52.037 0.031 0.000 0.819 11 A CB 1.020 20.048 19.000 0.046 0.000 1.094 11 A HN 0.121 nan 8.150 nan 0.000 0.492 12 Q N 0.647 120.458 119.800 0.018 0.000 2.321 12 Q HA 0.483 4.819 4.340 -0.007 0.000 0.270 12 Q C -1.161 174.849 176.000 0.017 0.000 1.032 12 Q CA -0.030 55.781 55.803 0.012 0.000 0.784 12 Q CB 1.191 29.930 28.738 0.002 0.000 1.264 12 Q HN 0.717 nan 8.270 nan 0.000 0.448 13 D N 1.221 121.632 120.400 0.018 0.000 3.068 13 D HA -0.167 4.469 4.640 -0.007 0.000 0.218 13 D C -1.011 175.309 176.300 0.033 0.000 1.145 13 D CA 1.466 55.479 54.000 0.023 0.000 0.896 13 D CB -1.297 39.514 40.800 0.018 0.000 1.105 13 D HN 0.712 nan 8.370 nan 0.000 0.423 14 A N -1.325 121.518 122.820 0.038 0.000 2.515 14 A HA 0.614 4.930 4.320 -0.007 0.000 0.292 14 A C 0.048 177.666 177.584 0.056 0.000 1.065 14 A CA -0.489 51.580 52.037 0.053 0.000 0.641 14 A CB 0.829 19.864 19.000 0.059 0.000 1.306 14 A HN -0.088 nan 8.150 nan 0.000 0.441 15 K N -0.441 120.004 120.400 0.075 0.000 2.367 15 K HA 0.567 4.883 4.320 -0.007 0.000 0.195 15 K C 0.232 176.876 176.600 0.073 0.000 1.060 15 K CA 1.068 57.391 56.287 0.060 0.000 1.022 15 K CB 1.193 33.721 32.500 0.047 0.000 0.894 15 K HN 1.086 nan 8.250 nan 0.000 0.540 16 A N 1.183 124.073 122.820 0.117 0.000 2.566 16 A HA 0.665 4.981 4.320 -0.007 0.000 0.297 16 A C -1.624 176.041 177.584 0.136 0.000 1.059 16 A CA -0.676 51.441 52.037 0.133 0.000 0.691 16 A CB 1.073 20.163 19.000 0.149 0.000 1.282 16 A HN 0.095 nan 8.150 nan 0.000 0.401 17 I N 1.896 122.528 120.570 0.103 0.000 2.619 17 I HA 0.596 4.762 4.170 -0.007 0.000 0.292 17 I C -0.429 175.717 176.117 0.049 0.000 1.100 17 I CA -0.256 61.084 61.300 0.066 0.000 1.043 17 I CB 2.347 40.393 38.000 0.077 0.000 1.239 17 I HN 0.794 nan 8.210 nan 0.000 0.420 18 M N 7.219 126.811 119.600 -0.013 0.000 2.204 18 M HA 0.693 5.169 4.480 -0.007 0.000 0.293 18 M C -2.162 174.031 176.300 -0.177 0.000 0.994 18 M CA -0.523 54.736 55.300 -0.069 0.000 0.925 18 M CB 1.735 34.316 32.600 -0.031 0.000 1.577 18 M HN 0.342 nan 8.290 nan 0.000 0.439 19 V N 4.700 124.368 119.914 -0.410 0.000 2.540 19 V HA 0.542 4.658 4.120 -0.007 0.000 0.302 19 V C -0.817 174.797 176.094 -0.799 0.000 1.035 19 V CA -0.665 61.253 62.300 -0.637 0.000 0.873 19 V CB 1.925 33.084 31.823 -1.107 0.000 0.992 19 V HN 0.975 nan 8.190 nan 0.000 0.428 20 N N 2.314 120.672 118.700 -0.570 0.000 2.295 20 N HA 0.686 5.422 4.740 -0.007 0.000 0.293 20 N C -0.348 174.872 175.510 -0.482 0.000 1.040 20 N CA -0.410 52.348 53.050 -0.488 0.000 0.840 20 N CB 2.050 40.393 38.487 -0.240 0.000 1.468 20 N HN 0.916 nan 8.380 nan 0.000 0.478 21 G N 3.321 111.845 108.800 -0.461 0.000 4.138 21 G HA2 0.296 4.252 3.960 -0.007 0.000 0.335 21 G HA3 0.296 4.252 3.960 -0.007 0.000 0.335 21 G C -2.830 171.896 174.900 -0.291 0.000 1.517 21 G CA -0.924 43.956 45.100 -0.367 0.000 0.960 21 G HN 0.386 nan 8.290 nan 0.000 0.493 22 P HA 0.100 nan 4.420 nan 0.000 0.271 22 P C -0.679 176.350 177.300 -0.451 0.000 1.216 22 P CA 0.265 63.164 63.100 -0.335 0.000 0.771 22 P CB 1.484 33.039 31.700 -0.242 0.000 0.864 23 Q N 2.472 121.936 119.800 -0.560 0.000 2.381 23 Q HA 0.343 4.679 4.340 -0.007 0.000 0.263 23 Q C -0.599 175.019 176.000 -0.637 0.000 1.030 23 Q CA -0.292 55.215 55.803 -0.494 0.000 0.772 23 Q CB 0.954 29.575 28.738 -0.194 0.000 1.232 23 Q HN 0.458 nan 8.270 nan 0.000 0.476 24 F N 0.439 120.110 119.950 -0.466 0.000 2.746 24 F HA 0.397 4.920 4.527 -0.006 0.000 0.320 24 F C 1.081 176.643 175.800 -0.396 0.000 1.097 24 F CA 0.141 57.855 58.000 -0.477 0.000 1.195 24 F CB 1.390 39.822 39.000 -0.946 0.000 1.056 24 F HN 0.726 nan 8.300 nan 0.000 0.562 25 G N -0.344 108.148 108.800 -0.513 0.000 2.483 25 G HA2 -0.124 3.832 3.960 -0.007 0.000 0.521 25 G HA3 -0.124 3.832 3.960 -0.007 0.000 0.521 25 G C -1.519 172.836 174.900 -0.908 0.000 1.278 25 G CA -1.135 43.635 45.100 -0.550 0.000 0.965 25 G HN 0.051 nan 8.290 nan 0.000 0.504 26 W N 0.013 120.837 121.300 -0.792 0.000 2.830 26 W HA 0.625 5.281 4.660 -0.007 0.000 0.335 26 W C -1.142 174.859 176.519 -0.862 0.000 1.043 26 W CA -0.745 56.147 57.345 -0.755 0.000 1.239 26 W CB 1.826 30.722 29.460 -0.939 0.000 1.378 26 W HN 0.574 nan 8.180 nan 0.000 0.456 27 Y N 0.807 121.270 120.300 0.272 0.000 2.605 27 Y HA 0.705 5.251 4.550 -0.007 0.000 0.343 27 Y C -0.026 176.040 175.900 0.277 0.000 1.036 27 Y CA -1.386 56.870 58.100 0.259 0.000 1.065 27 Y CB 1.802 40.379 38.460 0.196 0.000 1.288 27 Y HN 0.346 nan 8.280 nan 0.000 0.481 28 A N 2.688 125.695 122.820 0.312 0.000 2.343 28 A HA 0.767 5.083 4.320 -0.007 0.000 0.308 28 A C -2.930 174.715 177.584 0.102 0.000 1.092 28 A CA -1.931 50.175 52.037 0.116 0.000 0.751 28 A CB 0.934 19.952 19.000 0.031 0.000 1.203 28 A HN 0.378 nan 8.150 nan 0.000 0.452 29 P HA 0.369 nan 4.420 nan 0.000 0.275 29 P C 0.298 177.626 177.300 0.046 0.000 1.266 29 P CA -0.142 62.948 63.100 -0.016 0.000 0.793 29 P CB 0.531 32.225 31.700 -0.010 0.000 1.074 30 A N 0.083 122.916 122.820 0.022 0.000 2.561 30 A HA -0.106 4.210 4.320 -0.007 0.000 0.234 30 A C 1.031 178.622 177.584 0.012 0.000 1.055 30 A CA 0.167 52.244 52.037 0.067 0.000 0.756 30 A CB -0.923 18.088 19.000 0.019 0.000 0.986 30 A HN 0.656 nan 8.150 nan 0.000 0.505 31 Y N 2.260 122.534 120.300 -0.044 0.000 2.163 31 Y HA -0.058 4.489 4.550 -0.006 0.000 0.288 31 Y C 1.859 177.569 175.900 -0.316 0.000 1.136 31 Y CA 2.225 60.185 58.100 -0.232 0.000 1.147 31 Y CB -0.137 38.253 38.460 -0.117 0.000 0.987 31 Y HN 0.793 nan 8.280 nan 0.000 0.509 32 T N -2.409 112.112 114.554 -0.055 0.000 2.952 32 T HA 0.338 4.684 4.350 -0.007 0.000 0.286 32 T C -1.506 173.192 174.700 -0.003 0.000 1.024 32 T CA -0.568 61.500 62.100 -0.053 0.000 1.029 32 T CB 1.731 70.680 68.868 0.136 0.000 1.094 32 T HN 0.133 nan 8.240 nan 0.000 0.515 33 Y N 0.240 120.474 120.300 -0.111 0.000 2.338 33 Y HA 0.579 5.125 4.550 -0.007 0.000 0.333 33 Y C 0.180 176.052 175.900 -0.046 0.000 0.968 33 Y CA -0.683 57.362 58.100 -0.091 0.000 1.123 33 Y CB 1.321 39.701 38.460 -0.134 0.000 1.165 33 Y HN 1.131 nan 8.280 nan 0.000 0.452 34 G N 5.077 113.521 108.800 -0.593 0.000 2.415 34 G HA2 0.510 4.466 3.960 -0.007 0.000 0.269 34 G HA3 0.510 4.466 3.960 -0.007 0.000 0.269 34 G C -1.620 173.074 174.900 -0.343 0.000 1.209 34 G CA -0.281 44.616 45.100 -0.339 0.000 0.835 34 G HN 0.717 nan 8.290 nan 0.000 0.534 35 I N 0.388 120.898 120.570 -0.101 0.000 2.752 35 I HA 0.598 4.764 4.170 -0.007 0.000 0.290 35 I C -0.273 175.839 176.117 -0.009 0.000 1.507 35 I CA -0.279 61.020 61.300 -0.002 0.000 1.038 35 I CB 1.831 39.909 38.000 0.129 0.000 1.390 35 I HN 0.813 nan 8.210 nan 0.000 0.435 36 G N 7.056 115.852 108.800 -0.007 0.000 2.513 36 G HA2 0.732 4.688 3.960 -0.007 0.000 0.317 36 G HA3 0.732 4.688 3.960 -0.007 0.000 0.317 36 G C -1.790 172.955 174.900 -0.259 0.000 1.277 36 G CA -0.651 44.406 45.100 -0.073 0.000 0.955 36 G HN 0.608 nan 8.290 nan 0.000 0.484 37 L N 2.943 123.838 121.223 -0.547 0.000 2.404 37 L HA 0.453 4.789 4.340 -0.007 0.000 0.272 37 L C -0.992 175.530 176.870 -0.579 0.000 0.980 37 L CA -0.911 53.680 54.840 -0.415 0.000 0.836 37 L CB 2.114 44.037 42.059 -0.226 0.000 1.238 37 L HN 0.496 nan 8.230 nan 0.000 0.408 38 H N 2.894 122.013 119.070 0.082 0.000 2.970 38 H HA 0.730 5.281 4.556 -0.008 0.000 0.315 38 H C 0.082 175.468 175.328 0.097 0.000 0.992 38 H CA -0.570 55.535 56.048 0.095 0.000 1.363 38 H CB 2.109 31.909 29.762 0.064 0.000 1.532 38 H HN 0.832 nan 8.280 nan 0.000 0.514 39 G N 0.461 109.381 108.800 0.200 0.000 2.347 39 G HA2 0.356 4.312 3.960 -0.007 0.000 0.321 39 G HA3 0.356 4.312 3.960 -0.007 0.000 0.321 39 G C -0.263 174.755 174.900 0.197 0.000 1.412 39 G CA -0.284 44.913 45.100 0.162 0.000 0.990 39 G HN 0.934 nan 8.290 nan 0.000 0.637 40 A N -1.252 121.652 122.820 0.140 0.000 2.783 40 A HA 0.357 4.672 4.320 -0.007 0.000 0.292 40 A C 2.544 180.153 177.584 0.041 0.000 1.495 40 A CA 2.250 54.364 52.037 0.128 0.000 0.787 40 A CB -1.518 17.605 19.000 0.205 0.000 1.017 40 A HN 3.253 nan 8.150 nan 0.000 0.516 41 G N -3.609 105.182 108.800 -0.016 0.000 2.241 41 G HA2 -0.294 3.662 3.960 -0.007 0.000 0.244 41 G HA3 -0.294 3.662 3.960 -0.007 0.000 0.244 41 G C 0.053 174.829 174.900 -0.206 0.000 0.998 41 G CA 0.697 45.706 45.100 -0.152 0.000 0.621 41 G HN 1.478 nan 8.290 nan 0.000 0.519 42 Y N 0.913 121.247 120.300 0.058 0.000 2.308 42 Y HA 0.608 5.153 4.550 -0.008 0.000 0.329 42 Y C 0.142 176.075 175.900 0.054 0.000 1.111 42 Y CA -0.637 57.493 58.100 0.050 0.000 1.179 42 Y CB 1.726 40.197 38.460 0.019 0.000 1.201 42 Y HN 0.061 nan 8.280 nan 0.000 0.483 43 D N 2.498 123.029 120.400 0.219 0.000 2.586 43 D HA 0.362 4.998 4.640 -0.007 0.000 0.254 43 D C -1.660 174.720 176.300 0.133 0.000 1.248 43 D CA -0.184 53.931 54.000 0.191 0.000 0.843 43 D CB 0.407 41.339 40.800 0.219 0.000 1.332 43 D HN 0.320 nan 8.370 nan 0.000 0.523 44 V N -0.543 119.366 119.914 -0.008 0.000 2.962 44 V HA 0.936 5.052 4.120 -0.007 0.000 0.313 44 V C -0.396 175.637 176.094 -0.102 0.000 1.099 44 V CA -0.552 61.754 62.300 0.011 0.000 0.971 44 V CB 1.974 33.907 31.823 0.183 0.000 1.028 44 V HN 0.224 nan 8.190 nan 0.000 0.430 45 T N 1.196 115.659 114.554 -0.152 0.000 2.933 45 T HA 0.918 5.264 4.350 -0.007 0.000 0.305 45 T C -0.145 174.479 174.700 -0.126 0.000 1.092 45 T CA 0.556 62.580 62.100 -0.127 0.000 1.008 45 T CB 1.216 70.014 68.868 -0.115 0.000 1.102 45 T HN 2.197 nan 8.240 nan 0.000 0.469 46 G N 3.082 111.848 108.800 -0.056 0.000 2.367 46 G HA2 0.407 4.363 3.960 -0.007 0.000 0.272 46 G HA3 0.407 4.363 3.960 -0.007 0.000 0.272 46 G C -1.853 173.066 174.900 0.033 0.000 1.271 46 G CA -0.177 44.917 45.100 -0.010 0.000 0.893 46 G HN 1.178 nan 8.290 nan 0.000 0.485 47 N N -1.844 116.928 118.700 0.121 0.000 2.610 47 N HA 0.758 5.494 4.740 -0.007 0.000 0.264 47 N C -1.060 174.578 175.510 0.213 0.000 1.348 47 N CA -0.092 53.036 53.050 0.130 0.000 0.819 47 N CB 2.533 41.079 38.487 0.099 0.000 1.521 47 N HN 0.779 nan 8.380 nan 0.000 0.497 48 T N -0.177 114.453 114.554 0.127 0.000 2.942 48 T HA 0.511 4.857 4.350 -0.007 0.000 0.327 48 T C -3.118 171.486 174.700 -0.160 0.000 1.360 48 T CA -1.237 60.856 62.100 -0.012 0.000 1.055 48 T CB 1.318 70.138 68.868 -0.080 0.000 1.261 48 T HN 0.470 nan 8.240 nan 0.000 0.485 49 P HA 0.302 nan 4.420 nan 0.000 0.268 49 P C 0.025 176.729 177.300 -0.993 0.000 1.204 49 P CA 0.255 62.938 63.100 -0.694 0.000 0.768 49 P CB -0.323 31.004 31.700 -0.622 0.000 0.842 50 F N 1.025 120.461 119.950 -0.857 0.000 3.100 50 F HA -0.277 4.245 4.527 -0.007 0.000 0.283 50 F C 1.315 176.795 175.800 -0.533 0.000 0.900 50 F CA 0.832 58.447 58.000 -0.643 0.000 1.010 50 F CB -2.551 36.115 39.000 -0.557 0.000 1.029 50 F HN 0.561 nan 8.300 nan 0.000 0.637 51 A N -2.358 120.271 122.820 -0.319 0.000 2.748 51 A HA -0.268 4.048 4.320 -0.007 0.000 0.297 51 A C 0.544 178.040 177.584 -0.148 0.000 1.508 51 A CA 0.960 52.853 52.037 -0.241 0.000 0.799 51 A CB -2.346 16.358 19.000 -0.495 0.000 1.011 51 A HN 0.560 nan 8.150 nan 0.000 0.500 52 Y N -1.605 118.633 120.300 -0.103 0.000 2.890 52 Y HA 0.134 4.680 4.550 -0.007 0.000 0.341 52 Y C -0.255 175.567 175.900 -0.131 0.000 1.269 52 Y CA -0.685 57.334 58.100 -0.136 0.000 1.517 52 Y CB -0.555 37.785 38.460 -0.200 0.000 1.314 52 Y HN 0.225 nan 8.280 nan 0.000 0.622 53 P HA -0.155 nan 4.420 nan 0.000 0.217 53 P C 0.494 177.758 177.300 -0.060 0.000 1.162 53 P CA 1.954 65.024 63.100 -0.051 0.000 0.901 53 P CB 0.037 31.691 31.700 -0.077 0.000 0.793 54 G N -0.264 108.518 108.800 -0.030 0.000 2.390 54 G HA2 0.390 4.346 3.960 -0.007 0.000 0.270 54 G HA3 0.390 4.346 3.960 -0.007 0.000 0.270 54 G C -0.824 174.071 174.900 -0.008 0.000 1.211 54 G CA -0.305 44.783 45.100 -0.019 0.000 0.842 54 G HN -0.031 nan 8.290 nan 0.000 0.519 55 L N 2.857 124.116 121.223 0.060 0.000 2.315 55 L HA 0.130 4.466 4.340 -0.007 0.000 0.283 55 L C 1.490 178.446 176.870 0.143 0.000 1.089 55 L CA 0.103 55.016 54.840 0.121 0.000 0.833 55 L CB 1.527 43.754 42.059 0.281 0.000 1.170 55 L HN 0.343 nan 8.230 nan 0.000 0.442 56 V N 3.637 123.427 119.914 -0.207 0.000 2.667 56 V HA -0.071 4.045 4.120 -0.007 0.000 0.252 56 V C 0.107 175.956 176.094 -0.410 0.000 1.065 56 V CA 1.117 63.158 62.300 -0.431 0.000 1.083 56 V CB -0.680 30.601 31.823 -0.905 0.000 0.692 56 V HN 0.482 nan 8.190 nan 0.000 0.468 57 F N -0.401 119.745 119.950 0.326 0.000 2.539 57 F HA 0.801 5.324 4.527 -0.007 0.000 0.328 57 F C 0.446 176.209 175.800 -0.061 0.000 1.148 57 F CA -0.374 57.708 58.000 0.137 0.000 0.940 57 F CB 1.499 40.557 39.000 0.098 0.000 1.194 57 F HN 0.030 nan 8.300 nan 0.000 0.438 58 G N 1.553 110.122 108.800 -0.385 0.000 2.336 58 G HA2 0.458 4.414 3.960 -0.007 0.000 0.286 58 G HA3 0.458 4.414 3.960 -0.007 0.000 0.286 58 G C -2.039 172.188 174.900 -1.122 0.000 1.269 58 G CA -0.635 44.175 45.100 -0.484 0.000 0.873 58 G HN 0.999 nan 8.290 nan 0.000 0.494 59 H N -1.179 117.384 119.070 -0.845 0.000 2.948 59 H HA 0.541 5.093 4.556 -0.006 0.000 0.315 59 H C -0.823 174.425 175.328 -0.133 0.000 1.360 59 H CA -0.116 55.451 56.048 -0.802 0.000 1.125 59 H CB 1.357 30.852 29.762 -0.445 0.000 1.844 59 H HN 0.716 nan 8.280 nan 0.000 0.529 60 N N -0.886 117.869 118.700 0.092 0.000 2.299 60 N HA 0.212 4.948 4.740 -0.007 0.000 0.246 60 N C 1.149 176.807 175.510 0.246 0.000 1.254 60 N CA 0.264 53.414 53.050 0.168 0.000 0.879 60 N CB 0.833 39.547 38.487 0.379 0.000 1.214 60 N HN 1.065 nan 8.380 nan 0.000 0.510 61 G N -0.890 108.206 108.800 0.494 0.000 2.225 61 G HA2 -0.314 3.642 3.960 -0.007 0.000 0.254 61 G HA3 -0.314 3.642 3.960 -0.007 0.000 0.254 61 G C 0.522 175.684 174.900 0.438 0.000 0.988 61 G CA 0.579 45.962 45.100 0.470 0.000 0.625 61 G HN 0.299 nan 8.290 nan 0.000 0.527 62 V N 0.546 120.675 119.914 0.360 0.000 3.137 62 V HA 0.458 4.574 4.120 -0.007 0.000 0.236 62 V C 1.137 177.178 176.094 -0.088 0.000 1.260 62 V CA 1.460 63.844 62.300 0.141 0.000 1.244 62 V CB 0.296 32.194 31.823 0.124 0.000 1.016 62 V HN 0.779 nan 8.190 nan 0.000 0.477 63 I N -0.991 119.646 120.570 0.111 0.000 3.067 63 I HA 0.887 5.053 4.170 -0.007 0.000 0.312 63 I C -0.468 175.791 176.117 0.236 0.000 1.073 63 I CA -0.460 60.807 61.300 -0.054 0.000 1.016 63 I CB 2.434 40.373 38.000 -0.102 0.000 1.227 63 I HN 0.140 nan 8.210 nan 0.000 0.456 64 S N 1.587 117.315 115.700 0.048 0.000 2.595 64 S HA 0.845 5.311 4.470 -0.007 0.000 0.281 64 S C -1.464 173.125 174.600 -0.019 0.000 1.117 64 S CA -0.611 57.556 58.200 -0.054 0.000 0.873 64 S CB 1.433 64.602 63.200 -0.052 0.000 1.108 64 S HN 1.047 nan 8.310 nan 0.000 0.477 65 W N -0.231 121.115 121.300 0.077 0.000 3.062 65 W HA 0.916 5.572 4.660 -0.007 0.000 0.336 65 W C -0.397 176.265 176.519 0.237 0.000 1.224 65 W CA -0.678 56.741 57.345 0.123 0.000 1.159 65 W CB 0.849 30.404 29.460 0.158 0.000 1.454 65 W HN 1.124 nan 8.180 nan 0.000 0.569 66 G N 0.146 109.292 108.800 0.577 0.000 2.559 66 G HA2 0.586 4.541 3.960 -0.007 0.000 0.291 66 G HA3 0.586 4.541 3.960 -0.007 0.000 0.291 66 G C -1.892 173.467 174.900 0.766 0.000 1.424 66 G CA -0.880 44.586 45.100 0.609 0.000 0.786 66 G HN 0.634 nan 8.290 nan 0.000 0.485 67 S N -1.445 114.745 115.700 0.817 0.000 2.667 67 S HA 0.932 5.398 4.470 -0.007 0.000 0.292 67 S C -0.387 174.666 174.600 0.755 0.000 1.126 67 S CA -0.059 58.663 58.200 0.870 0.000 0.881 67 S CB 2.057 65.763 63.200 0.842 0.000 1.132 67 S HN 1.488 nan 8.310 nan 0.000 0.492 68 T N -1.288 113.707 114.554 0.736 0.000 2.868 68 T HA 0.792 5.138 4.350 -0.007 0.000 0.306 68 T C -0.535 174.456 174.700 0.485 0.000 1.224 68 T CA -0.754 61.663 62.100 0.527 0.000 1.012 68 T CB 1.193 70.365 68.868 0.507 0.000 1.221 68 T HN 0.805 nan 8.240 nan 0.000 0.499 69 A N 0.613 123.663 122.820 0.383 0.000 2.511 69 A HA 0.564 4.880 4.320 -0.007 0.000 0.242 69 A C 1.473 179.295 177.584 0.396 0.000 1.069 69 A CA 0.189 52.391 52.037 0.276 0.000 0.763 69 A CB -0.421 18.675 19.000 0.159 0.000 1.001 69 A HN 1.335 nan 8.150 nan 0.000 0.498 70 G N 0.595 109.546 108.800 0.252 0.000 2.411 70 G HA2 0.228 4.184 3.960 -0.007 0.000 0.213 70 G HA3 0.228 4.184 3.960 -0.007 0.000 0.213 70 G C 0.397 175.704 174.900 0.679 0.000 1.166 70 G CA 0.367 45.750 45.100 0.471 0.000 0.802 70 G HN 0.885 nan 8.290 nan 0.000 0.533 71 F N 0.416 120.553 119.950 0.311 0.000 3.067 71 F HA -0.169 4.354 4.527 -0.007 0.000 0.279 71 F C 1.483 177.416 175.800 0.221 0.000 0.945 71 F CA -0.076 57.958 58.000 0.058 0.000 0.948 71 F CB -1.607 37.097 39.000 -0.492 0.000 0.898 71 F HN 0.321 nan 8.300 nan 0.000 0.746 72 G N -0.188 108.944 108.800 0.554 0.000 2.580 72 G HA2 0.381 4.337 3.960 -0.007 0.000 0.278 72 G HA3 0.381 4.337 3.960 -0.007 0.000 0.278 72 G C -0.783 174.300 174.900 0.305 0.000 1.212 72 G CA -0.365 45.058 45.100 0.539 0.000 0.939 72 G HN 0.201 nan 8.290 nan 0.000 0.513 73 D N -0.136 120.367 120.400 0.172 0.000 2.411 73 D HA 0.190 4.826 4.640 -0.007 0.000 0.225 73 D C 0.031 176.453 176.300 0.203 0.000 1.156 73 D CA -0.597 53.476 54.000 0.121 0.000 0.874 73 D CB 1.006 41.814 40.800 0.014 0.000 1.034 73 D HN 0.321 nan 8.370 nan 0.000 0.502 74 D N 1.966 122.491 120.400 0.209 0.000 2.513 74 D HA 0.071 4.707 4.640 -0.007 0.000 0.222 74 D C -0.396 175.963 176.300 0.097 0.000 1.210 74 D CA -0.242 53.836 54.000 0.130 0.000 0.825 74 D CB 0.075 40.938 40.800 0.106 0.000 1.037 74 D HN 0.062 nan 8.370 nan 0.000 0.506 75 V N 1.123 121.124 119.914 0.146 0.000 2.483 75 V HA 0.416 4.532 4.120 -0.007 0.000 0.297 75 V C -0.868 175.368 176.094 0.237 0.000 1.027 75 V CA -0.725 61.685 62.300 0.182 0.000 0.855 75 V CB 2.018 33.920 31.823 0.133 0.000 0.995 75 V HN 0.014 nan 8.190 nan 0.000 0.424 76 D N 3.679 124.311 120.400 0.385 0.000 2.450 76 D HA 0.595 5.231 4.640 -0.007 0.000 0.238 76 D C -0.826 175.590 176.300 0.192 0.000 1.020 76 D CA -0.436 53.739 54.000 0.292 0.000 1.010 76 D CB 2.521 43.566 40.800 0.407 0.000 1.342 76 D HN 0.163 nan 8.370 nan 0.000 0.530 77 I N 0.915 121.508 120.570 0.038 0.000 2.406 77 I HA 0.346 4.512 4.170 -0.007 0.000 0.290 77 I C -0.693 175.370 176.117 -0.089 0.000 0.999 77 I CA -0.510 60.822 61.300 0.054 0.000 1.124 77 I CB 0.683 38.718 38.000 0.059 0.000 1.289 77 I HN 0.168 nan 8.210 nan 0.000 0.441 78 F N 3.961 123.863 119.950 -0.080 0.000 2.444 78 F HA 0.572 5.095 4.527 -0.007 0.000 0.342 78 F C 0.658 176.356 175.800 -0.169 0.000 1.121 78 F CA -0.740 57.114 58.000 -0.243 0.000 0.997 78 F CB 1.821 40.419 39.000 -0.669 0.000 1.130 78 F HN 0.507 nan 8.300 nan 0.000 0.454 79 A N 3.977 126.764 122.820 -0.055 0.000 2.343 79 A HA 0.424 4.740 4.320 -0.007 0.000 0.305 79 A C -0.112 177.378 177.584 -0.157 0.000 1.308 79 A CA -0.615 51.287 52.037 -0.225 0.000 0.949 79 A CB -0.181 18.681 19.000 -0.229 0.000 1.148 79 A HN 0.586 nan 8.150 nan 0.000 0.545 80 E N 1.714 121.806 120.200 -0.180 0.000 2.259 80 E HA 0.158 4.504 4.350 -0.007 0.000 0.281 80 E C -0.135 176.435 176.600 -0.051 0.000 1.027 80 E CA -0.527 55.827 56.400 -0.078 0.000 0.838 80 E CB 1.370 30.998 29.700 -0.119 0.000 1.066 80 E HN 0.601 nan 8.360 nan 0.000 0.401 81 R N 3.753 124.270 120.500 0.029 0.000 2.309 81 R HA 0.181 4.517 4.340 -0.007 0.000 0.331 81 R C -0.233 176.173 176.300 0.177 0.000 1.116 81 R CA -0.006 56.130 56.100 0.060 0.000 0.970 81 R CB -0.359 29.953 30.300 0.021 0.000 1.024 81 R HN 0.411 nan 8.270 nan 0.000 0.472 82 L N 1.446 122.781 121.223 0.187 0.000 2.472 82 L HA 0.483 4.819 4.340 -0.007 0.000 0.256 82 L C 0.280 177.361 176.870 0.352 0.000 1.111 82 L CA -0.848 54.161 54.840 0.282 0.000 0.800 82 L CB 1.369 43.496 42.059 0.114 0.000 1.286 82 L HN 0.503 nan 8.230 nan 0.000 0.479 83 S N -1.339 114.497 115.700 0.227 0.000 2.619 83 S HA 0.518 4.984 4.470 -0.007 0.000 0.280 83 S C 0.472 175.033 174.600 -0.066 0.000 1.150 83 S CA -0.112 58.091 58.200 0.004 0.000 0.978 83 S CB 1.735 64.640 63.200 -0.491 0.000 1.041 83 S HN 0.668 nan 8.310 nan 0.000 0.485 84 A N 3.625 126.412 122.820 -0.056 0.000 1.948 84 A HA -0.042 4.273 4.320 -0.007 0.000 0.220 84 A C 0.594 178.128 177.584 -0.085 0.000 1.177 84 A CA 1.734 53.739 52.037 -0.054 0.000 0.636 84 A CB -0.632 18.345 19.000 -0.039 0.000 0.815 84 A HN 0.882 nan 8.150 nan 0.000 0.449 85 E N -0.596 119.518 120.200 -0.143 0.000 2.171 85 E HA 0.507 4.853 4.350 -0.007 0.000 0.271 85 E C -0.327 176.113 176.600 -0.268 0.000 0.916 85 E CA -0.524 55.773 56.400 -0.173 0.000 0.774 85 E CB 1.059 30.654 29.700 -0.174 0.000 1.128 85 E HN 0.326 nan 8.360 nan 0.000 0.403 86 K N 1.009 121.282 120.400 -0.211 0.000 3.241 86 K HA -0.064 4.252 4.320 -0.007 0.000 0.268 86 K C -2.603 173.989 176.600 -0.015 0.000 1.180 86 K CA -0.045 56.096 56.287 -0.243 0.000 0.801 86 K CB -1.922 30.241 32.500 -0.562 0.000 1.304 86 K HN 0.515 nan 8.250 nan 0.000 0.496 87 P HA 0.241 nan 4.420 nan 0.000 0.275 87 P C 0.973 178.364 177.300 0.151 0.000 1.227 87 P CA 1.553 64.690 63.100 0.061 0.000 0.781 87 P CB 1.169 32.867 31.700 -0.002 0.000 0.906 88 G N 0.536 109.353 108.800 0.029 0.000 2.176 88 G HA2 -0.208 3.748 3.960 -0.007 0.000 0.232 88 G HA3 -0.208 3.748 3.960 -0.007 0.000 0.232 88 G C -0.504 174.421 174.900 0.043 0.000 0.986 88 G CA -0.303 44.806 45.100 0.014 0.000 0.643 88 G HN 0.460 nan 8.290 nan 0.000 0.522 89 Y N -0.404 119.993 120.300 0.162 0.000 2.598 89 Y HA 0.732 5.278 4.550 -0.007 0.000 0.340 89 Y C 0.164 176.341 175.900 0.462 0.000 1.038 89 Y CA -1.051 57.215 58.100 0.277 0.000 1.100 89 Y CB 1.738 40.361 38.460 0.273 0.000 1.281 89 Y HN 0.470 nan 8.280 nan 0.000 0.488 90 Y N -0.312 120.259 120.300 0.452 0.000 2.544 90 Y HA 0.616 5.162 4.550 -0.007 0.000 0.342 90 Y C -1.959 173.907 175.900 -0.058 0.000 1.062 90 Y CA -1.764 56.483 58.100 0.244 0.000 1.023 90 Y CB 0.568 39.086 38.460 0.097 0.000 1.308 90 Y HN 0.462 nan 8.280 nan 0.000 0.457 91 L N 4.897 125.884 121.223 -0.393 0.000 2.418 91 L HA 0.338 4.674 4.340 -0.007 0.000 0.274 91 L C -0.649 176.142 176.870 -0.131 0.000 1.135 91 L CA 0.624 55.060 54.840 -0.673 0.000 0.870 91 L CB -0.377 41.199 42.059 -0.805 0.000 1.154 91 L HN 0.894 nan 8.230 nan 0.000 0.462 92 H N 5.562 124.460 119.070 -0.286 0.000 3.017 92 H HA 0.180 4.732 4.556 -0.007 0.000 0.340 92 H C -0.322 174.930 175.328 -0.126 0.000 1.014 92 H CA -0.645 55.340 56.048 -0.104 0.000 1.341 92 H CB 0.951 30.702 29.762 -0.019 0.000 1.739 92 H HN 0.677 nan 8.280 nan 0.000 0.506 93 N N 3.277 121.653 118.700 -0.539 0.000 2.705 93 N HA -0.187 4.549 4.740 -0.007 0.000 0.255 93 N C 1.120 176.481 175.510 -0.248 0.000 1.008 93 N CA 1.689 54.485 53.050 -0.423 0.000 0.742 93 N CB -1.278 36.880 38.487 -0.549 0.000 0.906 93 N HN 1.090 nan 8.380 nan 0.000 0.541 94 G N -1.587 107.087 108.800 -0.210 0.000 2.184 94 G HA2 -0.371 3.585 3.960 -0.007 0.000 0.264 94 G HA3 -0.371 3.585 3.960 -0.007 0.000 0.264 94 G C 0.016 174.816 174.900 -0.167 0.000 0.975 94 G CA 1.209 46.210 45.100 -0.165 0.000 0.642 94 G HN 0.677 nan 8.290 nan 0.000 0.536 95 K N -1.417 118.864 120.400 -0.198 0.000 2.395 95 K HA 0.593 4.909 4.320 -0.007 0.000 0.247 95 K C -1.087 175.374 176.600 -0.233 0.000 0.973 95 K CA -1.244 54.962 56.287 -0.136 0.000 0.828 95 K CB 1.365 33.835 32.500 -0.050 0.000 1.272 95 K HN 0.052 nan 8.250 nan 0.000 0.439 96 W N 1.798 123.091 121.300 -0.012 0.000 2.433 96 W HA 0.291 4.947 4.660 -0.007 0.000 0.331 96 W C -0.464 176.118 176.519 0.105 0.000 1.110 96 W CA -0.478 56.885 57.345 0.032 0.000 1.450 96 W CB 0.722 30.186 29.460 0.006 0.000 1.348 96 W HN 0.122 nan 8.180 nan 0.000 0.415 97 V N 4.430 124.306 119.914 -0.063 0.000 2.607 97 V HA 0.217 4.333 4.120 -0.007 0.000 0.289 97 V C 0.598 176.440 176.094 -0.420 0.000 1.053 97 V CA -1.271 60.859 62.300 -0.283 0.000 0.996 97 V CB 1.242 32.697 31.823 -0.613 0.000 0.995 97 V HN 0.242 nan 8.190 nan 0.000 0.476 98 K N 3.268 123.422 120.400 -0.410 0.000 2.218 98 K HA 0.455 4.771 4.320 -0.007 0.000 0.276 98 K C -0.329 176.210 176.600 -0.101 0.000 1.022 98 K CA -0.418 55.509 56.287 -0.600 0.000 0.946 98 K CB 0.909 33.113 32.500 -0.493 0.000 1.000 98 K HN 0.583 nan 8.250 nan 0.000 0.468 99 M N 3.585 123.223 119.600 0.063 0.000 2.242 99 M HA 0.182 4.658 4.480 -0.007 0.000 0.344 99 M C 0.066 176.457 176.300 0.152 0.000 1.140 99 M CA -0.311 55.155 55.300 0.278 0.000 1.160 99 M CB 0.660 33.557 32.600 0.496 0.000 1.491 99 M HN 0.326 nan 8.290 nan 0.000 0.459 100 L N 1.802 123.081 121.223 0.094 0.000 2.439 100 L HA 0.342 4.678 4.340 -0.007 0.000 0.269 100 L C 0.121 176.934 176.870 -0.095 0.000 1.179 100 L CA -0.221 54.611 54.840 -0.012 0.000 0.828 100 L CB 0.488 42.526 42.059 -0.036 0.000 1.106 100 L HN 0.808 nan 8.230 nan 0.000 0.467 101 S N 1.864 117.405 115.700 -0.263 0.000 2.607 101 S HA 0.845 5.311 4.470 -0.007 0.000 0.273 101 S C -0.971 173.383 174.600 -0.409 0.000 1.148 101 S CA -1.148 56.721 58.200 -0.553 0.000 0.833 101 S CB 2.729 65.271 63.200 -1.096 0.000 1.130 101 S HN 0.805 nan 8.310 nan 0.000 0.470 102 R N 0.156 120.387 120.500 -0.448 0.000 2.643 102 R HA 0.600 4.936 4.340 -0.007 0.000 0.269 102 R C -1.677 174.402 176.300 -0.369 0.000 1.037 102 R CA -0.738 55.168 56.100 -0.323 0.000 0.894 102 R CB 1.464 31.619 30.300 -0.242 0.000 1.238 102 R HN 0.672 nan 8.270 nan 0.000 0.459 103 E N 1.463 121.485 120.200 -0.297 0.000 2.204 103 E HA 0.237 4.583 4.350 -0.007 0.000 0.276 103 E C -0.839 175.567 176.600 -0.324 0.000 0.974 103 E CA -0.772 55.446 56.400 -0.303 0.000 0.815 103 E CB 1.690 31.270 29.700 -0.201 0.000 1.119 103 E HN 0.403 nan 8.360 nan 0.000 0.393 104 E N 1.277 121.210 120.200 -0.445 0.000 2.266 104 E HA 0.364 4.709 4.350 -0.007 0.000 0.268 104 E C -1.171 175.298 176.600 -0.219 0.000 0.879 104 E CA -0.607 55.545 56.400 -0.414 0.000 0.762 104 E CB 2.352 31.603 29.700 -0.749 0.000 1.199 104 E HN 0.300 nan 8.360 nan 0.000 0.422 105 T N 2.673 117.176 114.554 -0.084 0.000 2.812 105 T HA 0.446 4.792 4.350 -0.007 0.000 0.282 105 T C 0.019 174.749 174.700 0.051 0.000 0.990 105 T CA -0.608 61.495 62.100 0.005 0.000 0.960 105 T CB 0.653 69.516 68.868 -0.009 0.000 0.948 105 T HN 0.193 nan 8.240 nan 0.000 0.438 106 I N 3.783 124.418 120.570 0.108 0.000 2.307 106 I HA 0.249 4.415 4.170 -0.007 0.000 0.289 106 I C 0.871 177.021 176.117 0.055 0.000 1.021 106 I CA -0.474 60.885 61.300 0.098 0.000 1.224 106 I CB 0.611 38.686 38.000 0.124 0.000 1.376 106 I HN 0.550 nan 8.210 nan 0.000 0.470 107 T N 5.971 120.544 114.554 0.032 0.000 2.907 107 T HA 0.426 4.772 4.350 -0.007 0.000 0.298 107 T C 0.249 174.960 174.700 0.018 0.000 1.017 107 T CA -0.248 61.864 62.100 0.020 0.000 1.118 107 T CB 1.520 70.394 68.868 0.010 0.000 0.948 107 T HN 0.292 nan 8.240 nan 0.000 0.531 108 V N 3.872 123.795 119.914 0.016 0.000 2.409 108 V HA 0.316 4.432 4.120 -0.007 0.000 0.290 108 V C 0.123 176.222 176.094 0.009 0.000 1.017 108 V CA -1.200 61.108 62.300 0.013 0.000 0.841 108 V CB 1.437 33.269 31.823 0.015 0.000 1.003 108 V HN 0.752 nan 8.190 nan 0.000 0.426 109 K N 4.522 124.927 120.400 0.007 0.000 2.504 109 K HA -0.029 4.287 4.320 -0.007 0.000 0.278 109 K C 0.651 177.255 176.600 0.008 0.000 1.025 109 K CA 1.232 57.523 56.287 0.006 0.000 1.093 109 K CB -0.753 31.751 32.500 0.006 0.000 0.873 109 K HN 0.761 nan 8.250 nan 0.000 0.483 110 N N 1.603 120.307 118.700 0.008 0.000 2.754 110 N HA -0.217 4.519 4.740 -0.007 0.000 0.248 110 N C -0.308 175.208 175.510 0.010 0.000 1.093 110 N CA 0.589 53.644 53.050 0.008 0.000 0.699 110 N CB -0.910 37.582 38.487 0.008 0.000 1.016 110 N HN 0.775 nan 8.380 nan 0.000 0.552 111 G N -0.720 108.087 108.800 0.010 0.000 2.749 111 G HA2 0.514 4.470 3.960 -0.007 0.000 0.300 111 G HA3 0.514 4.470 3.960 -0.007 0.000 0.300 111 G C -1.486 173.422 174.900 0.013 0.000 1.352 111 G CA -0.612 44.495 45.100 0.012 0.000 0.789 111 G HN 0.092 nan 8.290 nan 0.000 0.509 112 Q N -0.715 119.094 119.800 0.015 0.000 2.312 112 Q HA 0.612 4.947 4.340 -0.007 0.000 0.236 112 Q C 0.269 176.282 176.000 0.022 0.000 0.965 112 Q CA -0.379 55.434 55.803 0.018 0.000 0.894 112 Q CB 1.426 30.175 28.738 0.018 0.000 1.225 112 Q HN 0.777 nan 8.270 nan 0.000 0.478 113 A N 2.275 125.110 122.820 0.025 0.000 2.302 113 A HA 0.369 4.685 4.320 -0.007 0.000 0.285 113 A C -0.758 176.853 177.584 0.045 0.000 1.105 113 A CA -0.294 51.762 52.037 0.032 0.000 0.816 113 A CB 0.724 19.741 19.000 0.027 0.000 1.067 113 A HN 0.756 nan 8.150 nan 0.000 0.489 114 E N 0.094 120.333 120.200 0.066 0.000 2.222 114 E HA 0.517 4.863 4.350 -0.007 0.000 0.267 114 E C -0.879 175.813 176.600 0.153 0.000 0.884 114 E CA -0.518 55.940 56.400 0.095 0.000 0.764 114 E CB 2.118 31.869 29.700 0.084 0.000 1.169 114 E HN 0.763 nan 8.360 nan 0.000 0.413 115 T N 0.156 114.805 114.554 0.157 0.000 2.876 115 T HA 0.754 5.100 4.350 -0.007 0.000 0.289 115 T C -0.707 174.143 174.700 0.249 0.000 1.014 115 T CA -0.724 61.469 62.100 0.156 0.000 0.986 115 T CB 0.654 69.551 68.868 0.047 0.000 1.021 115 T HN 0.408 nan 8.240 nan 0.000 0.458 116 F N -1.031 118.923 119.950 0.007 0.000 2.711 116 F HA 0.830 5.353 4.527 -0.007 0.000 0.313 116 F C -1.181 174.614 175.800 -0.009 0.000 1.141 116 F CA -1.108 56.906 58.000 0.023 0.000 0.941 116 F CB 1.045 40.069 39.000 0.038 0.000 1.349 116 F HN 0.592 nan 8.300 nan 0.000 0.464 117 T N 1.712 116.274 114.554 0.013 0.000 2.856 117 T HA 0.679 5.024 4.350 -0.007 0.000 0.283 117 T C -1.093 173.511 174.700 -0.160 0.000 1.008 117 T CA -0.630 61.327 62.100 -0.237 0.000 0.997 117 T CB 1.864 70.627 68.868 -0.175 0.000 0.992 117 T HN 0.595 nan 8.240 nan 0.000 0.454 118 V N 2.686 122.395 119.914 -0.342 0.000 2.459 118 V HA 0.538 4.654 4.120 -0.007 0.000 0.295 118 V C -1.072 174.838 176.094 -0.306 0.000 1.029 118 V CA -0.968 61.261 62.300 -0.119 0.000 0.874 118 V CB 1.268 33.051 31.823 -0.067 0.000 0.985 118 V HN 0.847 nan 8.190 nan 0.000 0.438 119 W N 3.669 124.980 121.300 0.018 0.000 2.666 119 W HA 0.828 5.485 4.660 -0.006 0.000 0.334 119 W C 0.117 176.621 176.519 -0.026 0.000 1.051 119 W CA -0.583 56.759 57.345 -0.004 0.000 1.224 119 W CB 1.583 31.048 29.460 0.009 0.000 1.405 119 W HN 0.453 nan 8.180 nan 0.000 0.513 120 R N 1.200 121.813 120.500 0.187 0.000 2.698 120 R HA 0.668 5.004 4.340 -0.007 0.000 0.275 120 R C -0.451 175.844 176.300 -0.010 0.000 1.001 120 R CA -0.371 55.757 56.100 0.048 0.000 0.896 120 R CB 1.802 32.100 30.300 -0.003 0.000 1.218 120 R HN 0.596 nan 8.270 nan 0.000 0.462 121 T N -1.131 113.337 114.554 -0.143 0.000 2.807 121 T HA 0.191 4.536 4.350 -0.007 0.000 0.277 121 T C 0.843 175.380 174.700 -0.271 0.000 1.006 121 T CA -0.414 61.497 62.100 -0.315 0.000 1.006 121 T CB 1.122 69.515 68.868 -0.792 0.000 1.274 121 T HN 0.281 nan 8.240 nan 0.000 0.569 122 V N 0.555 120.262 119.914 -0.345 0.000 2.568 122 V HA -0.148 3.968 4.120 -0.007 0.000 0.253 122 V C 2.141 177.876 176.094 -0.598 0.000 1.072 122 V CA 2.076 64.109 62.300 -0.444 0.000 1.084 122 V CB -1.310 30.172 31.823 -0.570 0.000 0.676 122 V HN 0.945 nan 8.190 nan 0.000 0.469 123 H N -0.232 118.562 119.070 -0.460 0.000 2.482 123 H HA 0.459 5.011 4.556 -0.007 0.000 0.286 123 H C 0.974 176.092 175.328 -0.350 0.000 1.017 123 H CA 0.711 56.429 56.048 -0.550 0.000 1.322 123 H CB 0.246 29.584 29.762 -0.706 0.000 1.426 123 H HN 0.645 nan 8.280 nan 0.000 0.546 124 G N -0.650 108.053 108.800 -0.162 0.000 2.357 124 G HA2 -0.120 3.836 3.960 -0.007 0.000 0.289 124 G HA3 -0.120 3.836 3.960 -0.007 0.000 0.289 124 G C -1.535 173.334 174.900 -0.052 0.000 1.302 124 G CA -1.092 43.945 45.100 -0.105 0.000 0.936 124 G HN 0.089 nan 8.290 nan 0.000 0.513 125 N N 0.079 118.773 118.700 -0.011 0.000 2.453 125 N HA 0.344 5.080 4.740 -0.007 0.000 0.253 125 N C 0.556 176.103 175.510 0.063 0.000 1.252 125 N CA -0.191 52.883 53.050 0.039 0.000 0.917 125 N CB 0.491 39.014 38.487 0.060 0.000 1.117 125 N HN 0.446 nan 8.380 nan 0.000 0.442 126 I N 2.792 123.425 120.570 0.105 0.000 2.379 126 I HA 0.008 4.174 4.170 -0.007 0.000 0.290 126 I C 1.536 177.736 176.117 0.137 0.000 1.063 126 I CA -0.052 61.316 61.300 0.113 0.000 1.351 126 I CB 0.414 38.489 38.000 0.125 0.000 1.410 126 I HN 0.486 nan 8.210 nan 0.000 0.505 127 L N 6.086 127.391 121.223 0.136 0.000 2.023 127 L HA -0.103 4.233 4.340 -0.007 0.000 0.205 127 L C 0.791 177.743 176.870 0.136 0.000 1.073 127 L CA 1.289 56.207 54.840 0.130 0.000 0.745 127 L CB 0.156 42.287 42.059 0.120 0.000 0.900 127 L HN 0.714 nan 8.230 nan 0.000 0.435 128 Q N -1.860 118.045 119.800 0.175 0.000 2.522 128 Q HA 0.443 4.779 4.340 -0.007 0.000 0.285 128 Q C -1.166 174.962 176.000 0.213 0.000 0.982 128 Q CA -0.875 55.033 55.803 0.175 0.000 0.805 128 Q CB 1.651 30.479 28.738 0.151 0.000 1.457 128 Q HN 0.013 nan 8.270 nan 0.000 0.394 129 T N -1.864 112.772 114.554 0.136 0.000 2.876 129 T HA 0.441 4.787 4.350 -0.007 0.000 0.289 129 T C -1.119 173.634 174.700 0.088 0.000 1.014 129 T CA -0.730 61.416 62.100 0.075 0.000 0.986 129 T CB 1.686 70.548 68.868 -0.010 0.000 1.021 129 T HN 0.581 nan 8.240 nan 0.000 0.458 130 D N 2.082 122.523 120.400 0.069 0.000 2.485 130 D HA 0.205 4.841 4.640 -0.007 0.000 0.221 130 D C 1.224 177.542 176.300 0.030 0.000 1.112 130 D CA -0.439 53.605 54.000 0.074 0.000 0.911 130 D CB 1.018 41.885 40.800 0.111 0.000 1.019 130 D HN 0.409 nan 8.370 nan 0.000 0.516 131 Q N 1.172 120.988 119.800 0.027 0.000 2.135 131 Q HA -0.151 4.185 4.340 -0.007 0.000 0.204 131 Q C 1.877 177.887 176.000 0.017 0.000 0.981 131 Q CA 1.785 57.596 55.803 0.014 0.000 0.856 131 Q CB -0.494 28.252 28.738 0.013 0.000 0.902 131 Q HN 0.721 nan 8.270 nan 0.000 0.425 132 T N -1.661 112.908 114.554 0.025 0.000 2.720 132 T HA -0.141 4.204 4.350 -0.007 0.000 0.268 132 T C 1.911 176.624 174.700 0.023 0.000 1.037 132 T CA 2.046 64.161 62.100 0.025 0.000 1.144 132 T CB -0.481 68.406 68.868 0.030 0.000 0.864 132 T HN 0.398 nan 8.240 nan 0.000 0.444 133 T N -2.196 112.372 114.554 0.024 0.000 3.044 133 T HA 0.171 4.517 4.350 -0.007 0.000 0.250 133 T C 0.571 175.277 174.700 0.011 0.000 1.081 133 T CA 0.094 62.205 62.100 0.018 0.000 1.040 133 T CB -0.202 68.677 68.868 0.018 0.000 0.962 133 T HN 0.355 nan 8.240 nan 0.000 0.506 134 Q N 1.008 120.813 119.800 0.007 0.000 2.470 134 Q HA -0.107 4.229 4.340 -0.007 0.000 0.290 134 Q C -0.840 175.153 176.000 -0.013 0.000 1.353 134 Q CA 0.799 56.608 55.803 0.010 0.000 0.787 134 Q CB -2.734 26.028 28.738 0.040 0.000 1.158 134 Q HN 0.653 nan 8.270 nan 0.000 0.426 135 T N -0.169 114.343 114.554 -0.070 0.000 2.841 135 T HA 0.779 5.125 4.350 -0.007 0.000 0.283 135 T C -0.358 174.204 174.700 -0.231 0.000 1.000 135 T CA 0.048 62.035 62.100 -0.188 0.000 0.977 135 T CB 1.915 70.621 68.868 -0.270 0.000 0.979 135 T HN 0.380 nan 8.240 nan 0.000 0.446 136 A N 2.616 125.281 122.820 -0.258 0.000 2.350 136 A HA 0.788 5.104 4.320 -0.007 0.000 0.324 136 A C -1.576 175.835 177.584 -0.288 0.000 1.118 136 A CA -0.658 51.266 52.037 -0.188 0.000 0.783 136 A CB 0.730 19.657 19.000 -0.121 0.000 1.236 136 A HN 0.807 nan 8.150 nan 0.000 0.457 137 Y N 0.830 121.130 120.300 -0.001 0.000 2.328 137 Y HA 0.550 5.096 4.550 -0.007 0.000 0.337 137 Y C 0.632 176.538 175.900 0.010 0.000 1.008 137 Y CA -0.006 58.097 58.100 0.005 0.000 1.129 137 Y CB 1.945 40.414 38.460 0.015 0.000 1.185 137 Y HN 0.825 nan 8.280 nan 0.000 0.476 138 A N 4.142 127.051 122.820 0.148 0.000 2.331 138 A HA 0.548 4.864 4.320 -0.007 0.000 0.320 138 A C -0.765 176.894 177.584 0.125 0.000 1.138 138 A CA -1.050 51.044 52.037 0.094 0.000 0.790 138 A CB 0.826 19.836 19.000 0.016 0.000 1.206 138 A HN 0.724 nan 8.150 nan 0.000 0.470 139 K N 1.781 122.234 120.400 0.089 0.000 2.276 139 K HA 0.393 4.709 4.320 -0.007 0.000 0.285 139 K C -0.316 176.304 176.600 0.034 0.000 1.062 139 K CA 0.019 56.354 56.287 0.081 0.000 0.918 139 K CB 0.618 33.157 32.500 0.065 0.000 1.055 139 K HN 0.609 nan 8.250 nan 0.000 0.477 140 S N 4.677 120.420 115.700 0.071 0.000 2.474 140 S HA 0.427 4.893 4.470 -0.007 0.000 0.321 140 S C -0.879 173.776 174.600 0.093 0.000 1.080 140 S CA -0.935 57.254 58.200 -0.018 0.000 1.106 140 S CB 0.595 63.692 63.200 -0.171 0.000 0.984 140 S HN 0.663 nan 8.310 nan 0.000 0.464 141 R N 3.054 123.486 120.500 -0.113 0.000 2.346 141 R HA 0.585 4.921 4.340 -0.007 0.000 0.311 141 R C 1.226 177.431 176.300 -0.157 0.000 0.983 141 R CA -0.127 55.748 56.100 -0.374 0.000 0.880 141 R CB 1.144 30.644 30.300 -1.333 0.000 1.100 141 R HN 0.739 nan 8.270 nan 0.000 0.453 142 A N 4.059 126.840 122.820 -0.066 0.000 2.019 142 A HA -0.113 4.203 4.320 -0.007 0.000 0.219 142 A C 1.061 178.626 177.584 -0.031 0.000 1.164 142 A CA 0.853 52.868 52.037 -0.037 0.000 0.644 142 A CB -0.423 18.420 19.000 -0.261 0.000 0.805 142 A HN 0.959 nan 8.150 nan 0.000 0.449 143 W N -0.291 121.004 121.300 -0.008 0.000 3.290 143 W HA 0.241 4.897 4.660 -0.007 0.000 0.287 143 W C -0.408 176.109 176.519 -0.004 0.000 1.288 143 W CA -0.286 57.031 57.345 -0.046 0.000 1.725 143 W CB -0.932 28.478 29.460 -0.084 0.000 1.103 143 W HN 0.298 nan 8.180 nan 0.000 0.670 144 D N 1.562 121.926 120.400 -0.061 0.000 2.487 144 D HA 0.234 4.870 4.640 -0.007 0.000 0.243 144 D C 1.469 177.805 176.300 0.060 0.000 1.154 144 D CA 2.373 56.352 54.000 -0.035 0.000 0.876 144 D CB 0.529 41.225 40.800 -0.173 0.000 1.161 144 D HN 0.326 nan 8.370 nan 0.000 0.478 145 G N 3.792 112.649 108.800 0.095 0.000 2.176 145 G HA2 -0.257 3.698 3.960 -0.007 0.000 0.232 145 G HA3 -0.257 3.698 3.960 -0.007 0.000 0.232 145 G C 0.668 175.609 174.900 0.068 0.000 0.986 145 G CA 0.358 45.493 45.100 0.059 0.000 0.643 145 G HN 0.573 nan 8.290 nan 0.000 0.522 146 K N -0.292 120.177 120.400 0.115 0.000 2.619 146 K HA 0.327 4.643 4.320 -0.007 0.000 0.201 146 K C 1.183 177.818 176.600 0.058 0.000 1.090 146 K CA 0.086 56.414 56.287 0.068 0.000 1.063 146 K CB 0.745 33.271 32.500 0.043 0.000 0.810 146 K HN 0.213 nan 8.250 nan 0.000 0.506 147 E N 0.968 121.221 120.200 0.089 0.000 2.058 147 E HA -0.159 4.186 4.350 -0.007 0.000 0.194 147 E C 1.790 178.374 176.600 -0.028 0.000 0.997 147 E CA 1.417 57.829 56.400 0.019 0.000 0.801 147 E CB -0.082 29.650 29.700 0.054 0.000 0.746 147 E HN -0.005 nan 8.360 nan 0.000 0.450 148 V N 0.888 120.795 119.914 -0.011 0.000 2.358 148 V HA -0.245 3.871 4.120 -0.007 0.000 0.246 148 V C 2.197 178.277 176.094 -0.023 0.000 1.047 148 V CA 1.776 64.061 62.300 -0.025 0.000 1.035 148 V CB -0.806 31.009 31.823 -0.014 0.000 0.658 148 V HN 0.364 nan 8.190 nan 0.000 0.452 149 A N -0.493 122.316 122.820 -0.017 0.000 1.972 149 A HA -0.177 4.139 4.320 -0.007 0.000 0.219 149 A C 2.463 180.024 177.584 -0.039 0.000 1.169 149 A CA 2.028 54.051 52.037 -0.023 0.000 0.635 149 A CB -0.550 18.430 19.000 -0.033 0.000 0.810 149 A HN 0.506 nan 8.150 nan 0.000 0.446 150 S N -0.465 115.207 115.700 -0.046 0.000 2.368 150 S HA -0.106 4.360 4.470 -0.007 0.000 0.224 150 S C 1.863 176.509 174.600 0.077 0.000 1.029 150 S CA 1.205 59.378 58.200 -0.045 0.000 0.988 150 S CB -0.444 62.716 63.200 -0.066 0.000 0.838 150 S HN 0.598 nan 8.310 nan 0.000 0.462 151 L N 1.201 122.447 121.223 0.038 0.000 2.046 151 L HA -0.088 4.248 4.340 -0.007 0.000 0.208 151 L C 1.917 178.799 176.870 0.021 0.000 1.077 151 L CA 1.402 56.253 54.840 0.019 0.000 0.747 151 L CB -0.214 41.788 42.059 -0.094 0.000 0.896 151 L HN 0.302 nan 8.230 nan 0.000 0.432 152 L N -0.552 120.656 121.223 -0.026 0.000 2.156 152 L HA -0.088 4.248 4.340 -0.007 0.000 0.208 152 L C 2.821 179.642 176.870 -0.081 0.000 1.095 152 L CA 0.816 55.590 54.840 -0.110 0.000 0.770 152 L CB -0.736 41.302 42.059 -0.034 0.000 0.914 152 L HN 0.303 nan 8.230 nan 0.000 0.439 153 A N -0.538 122.290 122.820 0.014 0.000 1.933 153 A HA -0.240 4.075 4.320 -0.007 0.000 0.218 153 A C 2.100 179.747 177.584 0.104 0.000 1.175 153 A CA 1.182 53.230 52.037 0.017 0.000 0.628 153 A CB -0.825 18.100 19.000 -0.124 0.000 0.814 153 A HN 0.551 nan 8.150 nan 0.000 0.444 154 W N 0.996 122.317 121.300 0.035 0.000 2.425 154 W HA -0.082 4.574 4.660 -0.007 0.000 0.277 154 W C 2.062 178.490 176.519 -0.150 0.000 1.231 154 W CA 1.863 59.206 57.345 -0.003 0.000 1.248 154 W CB -0.814 28.652 29.460 0.010 0.000 1.117 154 W HN 0.413 nan 8.180 nan 0.000 0.568 155 T N -1.525 113.051 114.554 0.037 0.000 2.809 155 T HA -0.134 4.212 4.350 -0.007 0.000 0.260 155 T C 1.472 176.144 174.700 -0.047 0.000 1.039 155 T CA 1.208 63.253 62.100 -0.092 0.000 1.141 155 T CB -0.518 68.218 68.868 -0.220 0.000 0.869 155 T HN 0.042 nan 8.240 nan 0.000 0.437 156 H N 1.741 120.866 119.070 0.091 0.000 2.457 156 H HA -0.041 4.511 4.556 -0.007 0.000 0.294 156 H C 2.521 177.838 175.328 -0.018 0.000 1.064 156 H CA 1.522 57.603 56.048 0.056 0.000 1.330 156 H CB -0.331 29.430 29.762 -0.001 0.000 1.395 156 H HN 0.501 nan 8.280 nan 0.000 0.541 157 Q N 0.952 120.754 119.800 0.004 0.000 2.226 157 Q HA -0.107 4.229 4.340 -0.007 0.000 0.204 157 Q C 1.974 177.826 176.000 -0.246 0.000 0.975 157 Q CA 1.286 57.017 55.803 -0.119 0.000 0.866 157 Q CB -0.540 28.021 28.738 -0.296 0.000 0.915 157 Q HN 0.362 nan 8.270 nan 0.000 0.440 158 M N -0.008 119.392 119.600 -0.334 0.000 2.346 158 M HA -0.101 4.375 4.480 -0.007 0.000 0.263 158 M C 1.419 177.736 176.300 0.028 0.000 1.064 158 M CA 1.589 56.680 55.300 -0.348 0.000 1.083 158 M CB -0.203 32.411 32.600 0.023 0.000 1.399 158 M HN 0.221 nan 8.290 nan 0.000 0.435 159 K N 0.309 120.736 120.400 0.044 0.000 2.379 159 K HA 0.256 4.572 4.320 -0.007 0.000 0.194 159 K C 0.678 177.326 176.600 0.081 0.000 1.031 159 K CA -0.125 56.176 56.287 0.024 0.000 1.037 159 K CB 0.169 32.599 32.500 -0.116 0.000 0.824 159 K HN 0.208 nan 8.250 nan 0.000 0.516 160 A N 1.833 124.730 122.820 0.129 0.000 2.520 160 A HA 0.008 4.324 4.320 -0.007 0.000 0.235 160 A C 0.642 178.363 177.584 0.228 0.000 1.065 160 A CA 0.366 52.520 52.037 0.196 0.000 0.764 160 A CB 0.310 19.501 19.000 0.319 0.000 1.002 160 A HN 0.064 nan 8.150 nan 0.000 0.502 161 K N 0.703 121.226 120.400 0.205 0.000 2.402 161 K HA 0.132 4.448 4.320 -0.007 0.000 0.204 161 K C -0.456 176.285 176.600 0.235 0.000 1.056 161 K CA 0.334 56.737 56.287 0.193 0.000 1.069 161 K CB 0.050 32.630 32.500 0.134 0.000 0.888 161 K HN 0.942 nan 8.250 nan 0.000 0.546 162 N N -2.514 116.375 118.700 0.315 0.000 3.339 162 N HA 0.007 4.743 4.740 -0.007 0.000 0.275 162 N C 0.076 175.823 175.510 0.394 0.000 1.514 162 N CA -0.883 52.392 53.050 0.375 0.000 0.879 162 N CB -0.101 38.532 38.487 0.242 0.000 1.557 162 N HN -0.051 nan 8.380 nan 0.000 0.524 163 W N 0.343 121.644 121.300 0.003 0.000 2.379 163 W HA -0.097 4.559 4.660 -0.007 0.000 0.307 163 W C 1.155 177.657 176.519 -0.027 0.000 1.200 163 W CA 2.019 59.211 57.345 -0.255 0.000 1.297 163 W CB -0.065 29.069 29.460 -0.543 0.000 1.140 163 W HN 0.683 nan 8.180 nan 0.000 0.507 164 Q N 0.543 120.368 119.800 0.042 0.000 2.045 164 Q HA -0.312 4.024 4.340 -0.007 0.000 0.206 164 Q C 2.312 178.279 176.000 -0.054 0.000 0.991 164 Q CA 2.793 58.572 55.803 -0.040 0.000 0.851 164 Q CB -0.691 28.069 28.738 0.036 0.000 0.911 164 Q HN 0.431 nan 8.270 nan 0.000 0.418 165 Q N -1.219 118.608 119.800 0.045 0.000 2.172 165 Q HA -0.162 4.174 4.340 -0.007 0.000 0.200 165 Q C 1.640 177.676 176.000 0.061 0.000 0.964 165 Q CA 1.035 56.862 55.803 0.040 0.000 0.855 165 Q CB -0.187 28.604 28.738 0.088 0.000 0.918 165 Q HN 0.477 nan 8.270 nan 0.000 0.444 166 W N 1.290 122.545 121.300 -0.075 0.000 2.388 166 W HA -0.159 4.496 4.660 -0.007 0.000 0.294 166 W C 2.235 178.642 176.519 -0.186 0.000 1.212 166 W CA 2.103 59.416 57.345 -0.053 0.000 1.271 166 W CB -0.164 29.378 29.460 0.136 0.000 1.126 166 W HN 0.135 nan 8.180 nan 0.000 0.535 167 T N -1.689 112.659 114.554 -0.343 0.000 2.915 167 T HA -0.201 4.145 4.350 -0.007 0.000 0.269 167 T C 1.582 175.934 174.700 -0.579 0.000 1.071 167 T CA 1.481 63.236 62.100 -0.576 0.000 1.132 167 T CB -0.553 67.938 68.868 -0.628 0.000 0.878 167 T HN 0.338 nan 8.240 nan 0.000 0.479 168 Q N 0.431 119.983 119.800 -0.413 0.000 2.096 168 Q HA -0.150 4.186 4.340 -0.007 0.000 0.204 168 Q C 2.665 178.413 176.000 -0.421 0.000 0.982 168 Q CA 1.500 57.069 55.803 -0.389 0.000 0.850 168 Q CB -0.130 28.465 28.738 -0.238 0.000 0.901 168 Q HN 0.561 nan 8.270 nan 0.000 0.422 169 Q N -0.519 119.060 119.800 -0.367 0.000 2.137 169 Q HA -0.013 4.323 4.340 -0.007 0.000 0.198 169 Q C 2.042 177.720 176.000 -0.537 0.000 0.960 169 Q CA 1.155 56.763 55.803 -0.325 0.000 0.847 169 Q CB -0.294 28.350 28.738 -0.157 0.000 0.915 169 Q HN 0.354 nan 8.270 nan 0.000 0.448 170 A N 1.501 123.882 122.820 -0.732 0.000 1.940 170 A HA -0.090 4.226 4.320 -0.007 0.000 0.219 170 A C 2.258 179.276 177.584 -0.943 0.000 1.176 170 A CA 1.794 53.179 52.037 -1.086 0.000 0.631 170 A CB -0.617 17.862 19.000 -0.869 0.000 0.814 170 A HN 0.343 nan 8.150 nan 0.000 0.446 171 A N -0.892 121.289 122.820 -1.065 0.000 2.216 171 A HA -0.044 4.272 4.320 -0.007 0.000 0.214 171 A C 1.875 179.094 177.584 -0.607 0.000 1.160 171 A CA 1.424 52.772 52.037 -1.149 0.000 0.725 171 A CB -0.256 17.832 19.000 -1.519 0.000 0.784 171 A HN 0.554 nan 8.150 nan 0.000 0.472 172 K N -0.957 119.127 120.400 -0.527 0.000 2.360 172 K HA 0.097 4.413 4.320 -0.007 0.000 0.196 172 K C 0.468 176.842 176.600 -0.376 0.000 1.049 172 K CA -0.219 55.851 56.287 -0.361 0.000 1.049 172 K CB 0.350 32.687 32.500 -0.271 0.000 0.881 172 K HN 0.296 nan 8.250 nan 0.000 0.542 173 Q N 0.947 120.399 119.800 -0.580 0.000 2.293 173 Q HA 0.168 4.504 4.340 -0.007 0.000 0.263 173 Q C 0.063 175.779 176.000 -0.473 0.000 1.002 173 Q CA 0.085 55.521 55.803 -0.613 0.000 0.910 173 Q CB 1.521 29.561 28.738 -1.163 0.000 1.185 173 Q HN 0.232 nan 8.270 nan 0.000 0.401 174 A N 5.365 127.997 122.820 -0.314 0.000 2.390 174 A HA 0.247 4.563 4.320 -0.007 0.000 0.232 174 A C 0.535 177.973 177.584 -0.245 0.000 1.233 174 A CA -0.143 51.755 52.037 -0.233 0.000 0.907 174 A CB 0.384 19.331 19.000 -0.088 0.000 0.967 174 A HN 0.647 nan 8.150 nan 0.000 0.512 175 L N -0.444 120.590 121.223 -0.316 0.000 2.439 175 L HA 0.271 4.607 4.340 -0.007 0.000 0.261 175 L C 0.858 177.574 176.870 -0.256 0.000 1.153 175 L CA -0.404 54.221 54.840 -0.357 0.000 0.808 175 L CB 0.929 42.773 42.059 -0.360 0.000 1.126 175 L HN 0.082 nan 8.230 nan 0.000 0.460 176 T N 3.673 118.135 114.554 -0.153 0.000 2.987 176 T HA 0.389 4.735 4.350 -0.007 0.000 0.288 176 T C -0.387 174.277 174.700 -0.059 0.000 0.981 176 T CA -0.352 61.720 62.100 -0.046 0.000 1.031 176 T CB -0.860 68.119 68.868 0.185 0.000 0.976 176 T HN 0.213 nan 8.240 nan 0.000 0.612 177 I N 4.338 124.834 120.570 -0.123 0.000 2.619 177 I HA 0.416 4.582 4.170 -0.007 0.000 0.292 177 I C -0.151 175.968 176.117 0.004 0.000 1.100 177 I CA -1.239 60.084 61.300 0.039 0.000 1.043 177 I CB 2.040 40.122 38.000 0.135 0.000 1.239 177 I HN 0.468 nan 8.210 nan 0.000 0.420 178 N N 3.795 122.655 118.700 0.267 0.000 2.499 178 N HA 0.299 5.035 4.740 -0.007 0.000 0.281 178 N C -1.230 174.516 175.510 0.392 0.000 1.098 178 N CA -0.119 53.094 53.050 0.271 0.000 0.979 178 N CB 1.591 40.397 38.487 0.531 0.000 1.121 178 N HN 0.403 nan 8.380 nan 0.000 0.466 179 W N 1.939 123.150 121.300 -0.148 0.000 2.736 179 W HA 0.415 5.071 4.660 -0.007 0.000 0.335 179 W C -0.802 175.782 176.519 0.108 0.000 1.059 179 W CA -0.512 56.891 57.345 0.097 0.000 1.226 179 W CB 0.542 30.001 29.460 -0.002 0.000 1.416 179 W HN 0.365 nan 8.180 nan 0.000 0.505 180 Y N 2.093 122.896 120.300 0.839 0.000 2.545 180 Y HA 0.468 5.013 4.550 -0.007 0.000 0.348 180 Y C -0.958 175.175 175.900 0.388 0.000 1.002 180 Y CA -1.579 56.915 58.100 0.657 0.000 1.039 180 Y CB 2.009 40.746 38.460 0.461 0.000 1.271 180 Y HN 0.316 nan 8.280 nan 0.000 0.467 181 Y N 1.262 121.667 120.300 0.176 0.000 2.425 181 Y HA 0.859 5.405 4.550 -0.007 0.000 0.344 181 Y C -1.168 174.754 175.900 0.038 0.000 0.969 181 Y CA -0.974 56.997 58.100 -0.214 0.000 1.052 181 Y CB 1.450 39.667 38.460 -0.404 0.000 1.215 181 Y HN 0.778 nan 8.280 nan 0.000 0.451 182 A N 4.194 126.702 122.820 -0.519 0.000 2.515 182 A HA 0.719 5.035 4.320 -0.007 0.000 0.296 182 A C -1.735 175.417 177.584 -0.720 0.000 1.094 182 A CA -0.424 51.416 52.037 -0.328 0.000 0.718 182 A CB 1.503 20.525 19.000 0.036 0.000 1.307 182 A HN 0.813 nan 8.150 nan 0.000 0.408 183 D N -0.825 119.214 120.400 -0.601 0.000 2.636 183 D HA 0.368 5.004 4.640 -0.007 0.000 0.275 183 D C 0.394 176.010 176.300 -1.140 0.000 1.130 183 D CA -0.213 53.227 54.000 -0.933 0.000 1.031 183 D CB 1.004 41.558 40.800 -0.410 0.000 1.451 183 D HN 0.462 nan 8.370 nan 0.000 0.505 184 V N 0.288 119.542 119.914 -1.099 0.000 2.720 184 V HA -0.130 3.986 4.120 -0.007 0.000 0.256 184 V C 0.751 176.723 176.094 -0.202 0.000 1.082 184 V CA 1.566 63.517 62.300 -0.582 0.000 1.101 184 V CB -0.766 30.907 31.823 -0.251 0.000 0.693 184 V HN 0.490 nan 8.190 nan 0.000 0.479 185 N N 0.131 118.735 118.700 -0.160 0.000 2.336 185 N HA 0.149 4.885 4.740 -0.007 0.000 0.189 185 N C 1.368 176.851 175.510 -0.044 0.000 1.113 185 N CA 0.948 53.965 53.050 -0.055 0.000 0.858 185 N CB 0.854 39.332 38.487 -0.015 0.000 0.970 185 N HN 0.604 nan 8.380 nan 0.000 0.471 186 G N 0.845 109.600 108.800 -0.075 0.000 2.141 186 G HA2 -0.235 3.721 3.960 -0.007 0.000 0.231 186 G HA3 -0.235 3.721 3.960 -0.007 0.000 0.231 186 G C -0.123 174.746 174.900 -0.052 0.000 0.984 186 G CA -0.478 44.601 45.100 -0.036 0.000 0.660 186 G HN 0.270 nan 8.290 nan 0.000 0.525 187 N N 0.629 119.298 118.700 -0.052 0.000 2.508 187 N HA 0.584 5.320 4.740 -0.007 0.000 0.264 187 N C 0.560 176.069 175.510 -0.002 0.000 1.216 187 N CA 0.841 53.836 53.050 -0.092 0.000 0.943 187 N CB 1.381 39.892 38.487 0.040 0.000 1.113 187 N HN 0.858 nan 8.380 nan 0.000 0.447 188 I N -3.230 117.279 120.570 -0.103 0.000 2.769 188 I HA 0.864 5.030 4.170 -0.007 0.000 0.298 188 I C -0.201 175.961 176.117 0.075 0.000 1.128 188 I CA -0.931 60.428 61.300 0.098 0.000 1.031 188 I CB 2.387 40.438 38.000 0.083 0.000 1.235 188 I HN 0.466 nan 8.210 nan 0.000 0.423 189 G N 2.826 111.858 108.800 0.386 0.000 2.677 189 G HA2 0.593 4.549 3.960 -0.007 0.000 0.291 189 G HA3 0.593 4.549 3.960 -0.007 0.000 0.291 189 G C -2.628 172.724 174.900 0.754 0.000 1.435 189 G CA -0.630 44.749 45.100 0.464 0.000 0.826 189 G HN 0.878 nan 8.290 nan 0.000 0.491 190 Y N 0.035 120.696 120.300 0.602 0.000 2.479 190 Y HA 0.677 5.223 4.550 -0.007 0.000 0.338 190 Y C -1.510 174.630 175.900 0.401 0.000 1.055 190 Y CA -1.087 57.257 58.100 0.406 0.000 1.023 190 Y CB 2.211 40.821 38.460 0.249 0.000 1.287 190 Y HN 0.605 nan 8.280 nan 0.000 0.447 191 V N 5.085 124.754 119.914 -0.408 0.000 2.623 191 V HA 0.224 4.340 4.120 -0.007 0.000 0.304 191 V C -1.135 174.527 176.094 -0.720 0.000 1.054 191 V CA -0.883 61.136 62.300 -0.469 0.000 0.882 191 V CB 1.480 33.190 31.823 -0.188 0.000 1.002 191 V HN 0.876 nan 8.190 nan 0.000 0.424 192 H N 3.392 121.987 119.070 -0.790 0.000 2.969 192 H HA 0.477 5.029 4.556 -0.007 0.000 0.269 192 H C 0.683 175.848 175.328 -0.270 0.000 1.223 192 H CA 0.235 56.017 56.048 -0.442 0.000 1.400 192 H CB 0.530 30.063 29.762 -0.382 0.000 1.500 192 H HN 0.888 nan 8.280 nan 0.000 0.486 193 T N 1.879 116.134 114.554 -0.499 0.000 2.726 193 T HA 0.606 4.952 4.350 -0.007 0.000 0.294 193 T C 0.682 175.195 174.700 -0.311 0.000 1.013 193 T CA 0.057 61.877 62.100 -0.467 0.000 0.996 193 T CB 1.117 69.484 68.868 -0.836 0.000 1.016 193 T HN 1.080 nan 8.240 nan 0.000 0.529 194 G N -0.722 107.924 108.800 -0.258 0.000 2.357 194 G HA2 0.496 4.452 3.960 -0.007 0.000 0.643 194 G HA3 0.496 4.452 3.960 -0.007 0.000 0.643 194 G C -0.662 173.969 174.900 -0.449 0.000 1.358 194 G CA -0.475 44.409 45.100 -0.361 0.000 0.986 194 G HN 1.381 nan 8.290 nan 0.000 0.620 195 A N 0.174 122.667 122.820 -0.544 0.000 2.289 195 A HA 0.814 5.130 4.320 -0.007 0.000 0.298 195 A C -0.881 176.224 177.584 -0.798 0.000 1.208 195 A CA -0.196 51.584 52.037 -0.427 0.000 0.845 195 A CB 0.267 19.153 19.000 -0.191 0.000 1.125 195 A HN 1.215 nan 8.150 nan 0.000 0.517 196 Y N 2.844 123.106 120.300 -0.063 0.000 2.425 196 Y HA 0.495 5.041 4.550 -0.007 0.000 0.344 196 Y C -2.160 173.581 175.900 -0.265 0.000 0.969 196 Y CA -2.647 55.373 58.100 -0.132 0.000 1.052 196 Y CB 1.826 40.264 38.460 -0.038 0.000 1.215 196 Y HN 0.513 nan 8.280 nan 0.000 0.451 197 P HA 0.002 nan 4.420 nan 0.000 0.272 197 P C -0.677 176.406 177.300 -0.362 0.000 1.223 197 P CA -0.077 62.596 63.100 -0.711 0.000 0.784 197 P CB 1.133 31.723 31.700 -1.850 0.000 0.923 198 D N 2.014 122.291 120.400 -0.206 0.000 2.467 198 D HA 0.181 4.817 4.640 -0.007 0.000 0.220 198 D C -0.223 176.089 176.300 0.020 0.000 1.103 198 D CA -0.404 53.565 54.000 -0.051 0.000 0.886 198 D CB 0.100 40.913 40.800 0.022 0.000 1.025 198 D HN 0.145 nan 8.370 nan 0.000 0.514 199 R N 2.275 122.770 120.500 -0.008 0.000 2.457 199 R HA 0.267 4.603 4.340 -0.007 0.000 0.284 199 R C 0.476 176.899 176.300 0.204 0.000 1.024 199 R CA -0.814 55.353 56.100 0.112 0.000 1.025 199 R CB 0.964 31.204 30.300 -0.100 0.000 1.063 199 R HN 0.374 nan 8.270 nan 0.000 0.493 200 Q N 0.786 120.794 119.800 0.347 0.000 2.395 200 Q HA 0.026 4.362 4.340 -0.007 0.000 0.271 200 Q C -0.131 176.052 176.000 0.306 0.000 1.026 200 Q CA 0.436 56.408 55.803 0.282 0.000 0.900 200 Q CB 0.765 29.683 28.738 0.300 0.000 1.266 200 Q HN 0.532 nan 8.270 nan 0.000 0.430 201 S N 0.583 116.402 115.700 0.199 0.000 2.563 201 S HA 0.230 4.696 4.470 -0.007 0.000 0.294 201 S C 1.138 175.921 174.600 0.305 0.000 1.279 201 S CA 0.909 59.223 58.200 0.190 0.000 1.069 201 S CB 0.042 63.310 63.200 0.113 0.000 0.828 201 S HN 0.822 nan 8.310 nan 0.000 0.497 202 G N 2.216 111.183 108.800 0.278 0.000 2.195 202 G HA2 -0.253 3.702 3.960 -0.007 0.000 0.246 202 G HA3 -0.253 3.702 3.960 -0.007 0.000 0.246 202 G C -0.030 175.041 174.900 0.286 0.000 0.984 202 G CA 0.340 45.622 45.100 0.303 0.000 0.633 202 G HN 0.910 nan 8.290 nan 0.000 0.525 203 H N 1.193 120.409 119.070 0.244 0.000 2.878 203 H HA 0.469 5.020 4.556 -0.007 0.000 0.290 203 H C -0.649 174.676 175.328 -0.004 0.000 1.065 203 H CA -0.250 55.835 56.048 0.061 0.000 1.477 203 H CB 0.640 30.537 29.762 0.224 0.000 1.484 203 H HN 0.116 nan 8.280 nan 0.000 0.504 204 D N 7.462 127.961 120.400 0.165 0.000 2.347 204 D HA 0.069 4.705 4.640 -0.007 0.000 0.235 204 D C -1.698 174.719 176.300 0.195 0.000 1.149 204 D CA -2.455 51.611 54.000 0.109 0.000 0.850 204 D CB 1.648 42.452 40.800 0.006 0.000 1.061 204 D HN 0.456 nan 8.370 nan 0.000 0.487 205 P HA -0.013 nan 4.420 nan 0.000 0.239 205 P C 0.719 178.058 177.300 0.066 0.000 1.184 205 P CA 0.357 63.504 63.100 0.078 0.000 0.760 205 P CB 0.354 32.019 31.700 -0.059 0.000 0.884 206 R N -1.084 119.444 120.500 0.047 0.000 2.297 206 R HA 0.277 4.612 4.340 -0.007 0.000 0.197 206 R C 0.819 177.134 176.300 0.026 0.000 0.943 206 R CA 0.285 56.408 56.100 0.038 0.000 1.038 206 R CB -0.030 30.293 30.300 0.038 0.000 0.957 206 R HN 0.232 nan 8.270 nan 0.000 0.484 207 L N -0.037 121.187 121.223 0.002 0.000 2.327 207 L HA 0.496 4.832 4.340 -0.007 0.000 0.258 207 L C -2.395 174.418 176.870 -0.096 0.000 1.024 207 L CA -2.706 52.109 54.840 -0.043 0.000 0.825 207 L CB 1.830 43.848 42.059 -0.068 0.000 1.386 207 L HN -0.247 nan 8.230 nan 0.000 0.417 208 P HA 0.144 nan 4.420 nan 0.000 0.269 208 P C -1.164 175.935 177.300 -0.335 0.000 1.215 208 P CA -0.265 62.743 63.100 -0.152 0.000 0.780 208 P CB 0.630 32.336 31.700 0.011 0.000 0.898 209 V N -0.825 118.782 119.914 -0.512 0.000 2.815 209 V HA 0.649 4.765 4.120 -0.007 0.000 0.314 209 V C -2.695 173.159 176.094 -0.400 0.000 1.064 209 V CA -3.278 58.622 62.300 -0.668 0.000 0.952 209 V CB 1.369 32.610 31.823 -0.970 0.000 1.020 209 V HN 0.294 nan 8.190 nan 0.000 0.439 210 P HA 0.224 nan 4.420 nan 0.000 0.265 210 P C 0.749 178.132 177.300 0.138 0.000 1.193 210 P CA 0.448 63.539 63.100 -0.014 0.000 0.765 210 P CB 0.686 32.460 31.700 0.123 0.000 0.823 211 G N 1.247 110.121 108.800 0.124 0.000 3.371 211 G HA2 -0.017 3.939 3.960 -0.007 0.000 0.248 211 G HA3 -0.017 3.939 3.960 -0.007 0.000 0.248 211 G C 0.912 176.007 174.900 0.324 0.000 1.161 211 G CA 0.055 45.257 45.100 0.169 0.000 0.796 211 G HN 0.527 nan 8.290 nan 0.000 0.539 212 T N -3.526 111.183 114.554 0.259 0.000 3.118 212 T HA 0.388 4.734 4.350 -0.007 0.000 0.260 212 T C 1.748 176.557 174.700 0.182 0.000 1.139 212 T CA 1.204 63.425 62.100 0.202 0.000 1.085 212 T CB 0.332 69.248 68.868 0.080 0.000 0.934 212 T HN 0.849 nan 8.240 nan 0.000 0.518 213 G N 1.508 110.455 108.800 0.246 0.000 3.465 213 G HA2 -0.182 3.774 3.960 -0.007 0.000 0.196 213 G HA3 -0.182 3.774 3.960 -0.007 0.000 0.196 213 G C 0.845 175.783 174.900 0.064 0.000 1.170 213 G CA -0.051 45.109 45.100 0.100 0.000 0.887 213 G HN 0.400 nan 8.290 nan 0.000 0.444 214 K N 0.204 120.587 120.400 -0.028 0.000 2.288 214 K HA 0.183 4.499 4.320 -0.007 0.000 0.201 214 K C 1.385 177.742 176.600 -0.405 0.000 1.048 214 K CA 1.017 57.150 56.287 -0.256 0.000 0.956 214 K CB -0.252 31.990 32.500 -0.431 0.000 0.746 214 K HN 0.602 nan 8.250 nan 0.000 0.461 215 W N 1.609 122.996 121.300 0.145 0.000 3.278 215 W HA 0.157 4.813 4.660 -0.007 0.000 0.308 215 W C -0.434 176.300 176.519 0.358 0.000 1.253 215 W CA -0.790 56.656 57.345 0.169 0.000 1.759 215 W CB 0.288 29.752 29.460 0.007 0.000 1.093 215 W HN -0.145 nan 8.180 nan 0.000 0.648 216 D N 0.383 121.074 120.400 0.485 0.000 2.472 216 D HA -0.097 4.539 4.640 -0.007 0.000 0.237 216 D C 0.553 177.132 176.300 0.464 0.000 1.141 216 D CA 0.404 54.658 54.000 0.423 0.000 0.875 216 D CB 0.488 41.443 40.800 0.258 0.000 1.192 216 D HN -0.183 nan 8.370 nan 0.000 0.450 217 W N 1.713 123.246 121.300 0.388 0.000 2.160 217 W HA 0.019 4.674 4.660 -0.007 0.000 0.352 217 W C 1.526 178.142 176.519 0.161 0.000 1.288 217 W CA -0.401 57.102 57.345 0.265 0.000 1.279 217 W CB -0.159 29.430 29.460 0.214 0.000 1.181 217 W HN 0.403 nan 8.180 nan 0.000 0.593 218 K N 0.768 121.384 120.400 0.360 0.000 2.356 218 K HA 0.286 4.602 4.320 -0.007 0.000 0.195 218 K C 1.010 177.716 176.600 0.176 0.000 1.037 218 K CA 0.802 57.214 56.287 0.208 0.000 1.014 218 K CB 0.538 33.125 32.500 0.145 0.000 0.815 218 K HN 0.634 nan 8.250 nan 0.000 0.507 219 G N 0.495 109.423 108.800 0.214 0.000 2.373 219 G HA2 0.090 4.046 3.960 -0.007 0.000 0.250 219 G HA3 0.090 4.046 3.960 -0.007 0.000 0.250 219 G C -1.885 173.072 174.900 0.095 0.000 1.304 219 G CA -1.038 44.153 45.100 0.152 0.000 0.948 219 G HN -0.018 nan 8.290 nan 0.000 0.474 220 L N 0.466 121.715 121.223 0.043 0.000 2.342 220 L HA 0.662 4.998 4.340 -0.007 0.000 0.271 220 L C 0.241 177.115 176.870 0.006 0.000 1.008 220 L CA -0.931 53.902 54.840 -0.012 0.000 0.818 220 L CB 1.882 43.930 42.059 -0.017 0.000 1.296 220 L HN 0.447 nan 8.230 nan 0.000 0.427 221 L N 2.354 123.584 121.223 0.011 0.000 2.436 221 L HA 0.344 4.680 4.340 -0.007 0.000 0.265 221 L C -1.888 175.013 176.870 0.052 0.000 1.168 221 L CA -1.633 53.229 54.840 0.038 0.000 0.815 221 L CB 0.469 42.563 42.059 0.059 0.000 1.109 221 L HN 0.365 nan 8.230 nan 0.000 0.462 222 P HA 0.006 nan 4.420 nan 0.000 0.274 222 P C 0.362 177.715 177.300 0.088 0.000 1.237 222 P CA -0.371 62.768 63.100 0.066 0.000 0.793 222 P CB 0.493 32.223 31.700 0.051 0.000 0.977 223 F N 1.476 121.400 119.950 -0.043 0.000 2.250 223 F HA -0.182 4.341 4.527 -0.006 0.000 0.301 223 F C 2.086 177.857 175.800 -0.049 0.000 1.077 223 F CA 1.827 59.787 58.000 -0.067 0.000 1.348 223 F CB -0.240 38.689 39.000 -0.119 0.000 1.040 223 F HN 0.465 nan 8.300 nan 0.000 0.509 224 E N -0.263 119.897 120.200 -0.067 0.000 2.268 224 E HA -0.206 4.140 4.350 -0.007 0.000 0.195 224 E C 1.905 178.410 176.600 -0.157 0.000 0.995 224 E CA 1.397 57.719 56.400 -0.129 0.000 0.836 224 E CB -0.196 29.492 29.700 -0.020 0.000 0.763 224 E HN 0.370 nan 8.360 nan 0.000 0.491 225 M N 0.740 120.273 119.600 -0.112 0.000 2.476 225 M HA 0.036 4.512 4.480 -0.007 0.000 0.262 225 M C 0.062 176.293 176.300 -0.116 0.000 1.079 225 M CA 0.435 55.692 55.300 -0.073 0.000 1.104 225 M CB -0.896 31.701 32.600 -0.006 0.000 1.409 225 M HN -0.011 nan 8.290 nan 0.000 0.467 226 N N 2.054 120.608 118.700 -0.243 0.000 2.475 226 N HA 0.133 4.869 4.740 -0.007 0.000 0.267 226 N C -2.483 172.855 175.510 -0.288 0.000 1.169 226 N CA -0.831 52.067 53.050 -0.254 0.000 0.947 226 N CB 0.079 38.342 38.487 -0.375 0.000 1.061 226 N HN -0.012 nan 8.380 nan 0.000 0.466 227 P HA -0.000 nan 4.420 nan 0.000 0.262 227 P C -0.687 176.484 177.300 -0.215 0.000 1.182 227 P CA 0.349 63.323 63.100 -0.210 0.000 0.761 227 P CB 0.286 31.803 31.700 -0.305 0.000 0.795 228 K N 0.939 121.287 120.400 -0.085 0.000 2.562 228 K HA 0.749 5.065 4.320 -0.007 0.000 0.267 228 K C -2.137 174.574 176.600 0.185 0.000 0.938 228 K CA -1.061 55.231 56.287 0.008 0.000 0.840 228 K CB 1.904 34.390 32.500 -0.023 0.000 1.390 228 K HN 0.182 nan 8.250 nan 0.000 0.428 229 V N 2.604 122.711 119.914 0.321 0.000 2.932 229 V HA 0.543 4.659 4.120 -0.007 0.000 0.307 229 V C -2.197 174.021 176.094 0.206 0.000 1.147 229 V CA -0.578 61.865 62.300 0.238 0.000 0.951 229 V CB 2.042 33.973 31.823 0.180 0.000 1.031 229 V HN 0.805 nan 8.190 nan 0.000 0.426 230 Y N 5.781 125.992 120.300 -0.149 0.000 2.361 230 Y HA 0.515 5.061 4.550 -0.007 0.000 0.337 230 Y C 0.418 176.151 175.900 -0.278 0.000 0.965 230 Y CA -0.813 57.002 58.100 -0.473 0.000 1.091 230 Y CB 1.367 39.270 38.460 -0.929 0.000 1.182 230 Y HN 0.825 nan 8.280 nan 0.000 0.450 231 N N 4.954 123.268 118.700 -0.642 0.000 2.667 231 N HA -0.148 4.588 4.740 -0.007 0.000 0.263 231 N C -2.749 172.636 175.510 -0.209 0.000 1.038 231 N CA 0.777 53.553 53.050 -0.456 0.000 0.749 231 N CB -0.888 37.234 38.487 -0.607 0.000 0.892 231 N HN 0.500 nan 8.380 nan 0.000 0.546 232 P HA -0.052 nan 4.420 nan 0.000 0.266 232 P C 0.871 178.113 177.300 -0.095 0.000 1.193 232 P CA 0.113 63.154 63.100 -0.099 0.000 0.770 232 P CB 0.793 32.423 31.700 -0.116 0.000 0.836 233 Q N 1.234 120.988 119.800 -0.076 0.000 2.152 233 Q HA -0.175 4.161 4.340 -0.007 0.000 0.206 233 Q C 2.194 178.161 176.000 -0.055 0.000 0.985 233 Q CA 2.385 58.153 55.803 -0.058 0.000 0.863 233 Q CB -0.341 28.370 28.738 -0.045 0.000 0.904 233 Q HN 0.666 nan 8.270 nan 0.000 0.422 234 S N -1.274 114.371 115.700 -0.091 0.000 2.419 234 S HA -0.046 4.420 4.470 -0.007 0.000 0.233 234 S C 1.609 176.209 174.600 -0.000 0.000 1.016 234 S CA 0.889 59.040 58.200 -0.080 0.000 0.974 234 S CB -0.124 62.903 63.200 -0.288 0.000 0.786 234 S HN 0.590 nan 8.310 nan 0.000 0.492 235 G N 0.137 108.919 108.800 -0.030 0.000 2.175 235 G HA2 -0.210 3.746 3.960 -0.007 0.000 0.244 235 G HA3 -0.210 3.746 3.960 -0.007 0.000 0.244 235 G C -0.087 174.907 174.900 0.157 0.000 0.982 235 G CA 0.446 45.580 45.100 0.056 0.000 0.641 235 G HN 1.355 nan 8.290 nan 0.000 0.527 236 Y N -1.712 118.592 120.300 0.005 0.000 2.689 236 Y HA 0.784 5.330 4.550 -0.007 0.000 0.333 236 Y C -1.066 174.860 175.900 0.044 0.000 1.208 236 Y CA -2.393 55.726 58.100 0.032 0.000 1.055 236 Y CB 0.975 39.450 38.460 0.025 0.000 1.304 236 Y HN 0.198 nan 8.280 nan 0.000 0.455 237 I N 2.389 123.068 120.570 0.183 0.000 2.447 237 I HA 0.816 4.982 4.170 -0.007 0.000 0.287 237 I C -0.741 175.522 176.117 0.242 0.000 1.023 237 I CA -0.937 60.428 61.300 0.108 0.000 1.083 237 I CB 1.938 40.057 38.000 0.199 0.000 1.245 237 I HN 0.923 nan 8.210 nan 0.000 0.434 238 A N 5.885 128.818 122.820 0.188 0.000 2.435 238 A HA 0.828 5.144 4.320 -0.007 0.000 0.304 238 A C -1.240 176.423 177.584 0.131 0.000 1.064 238 A CA -0.582 51.586 52.037 0.217 0.000 0.727 238 A CB 2.103 21.271 19.000 0.280 0.000 1.284 238 A HN 0.706 nan 8.150 nan 0.000 0.415 239 N N 0.605 119.397 118.700 0.154 0.000 2.504 239 N HA 0.282 5.018 4.740 -0.007 0.000 0.268 239 N C -2.104 173.587 175.510 0.301 0.000 1.184 239 N CA -0.180 52.990 53.050 0.200 0.000 0.875 239 N CB 1.858 40.509 38.487 0.273 0.000 1.630 239 N HN 0.705 nan 8.380 nan 0.000 0.486 240 W N 3.600 124.983 121.300 0.139 0.000 0.923 240 W HA 0.363 5.019 4.660 -0.007 0.000 0.297 240 W C -0.341 176.299 176.519 0.201 0.000 0.847 240 W CA -0.485 56.950 57.345 0.150 0.000 1.867 240 W CB -1.100 28.421 29.460 0.102 0.000 1.493 240 W HN 0.692 nan 8.180 nan 0.000 0.494 241 N N 1.343 120.355 118.700 0.521 0.000 2.776 241 N HA -0.216 4.520 4.740 -0.007 0.000 0.250 241 N C 0.074 175.936 175.510 0.587 0.000 1.112 241 N CA 1.526 54.931 53.050 0.592 0.000 0.733 241 N CB -1.644 37.211 38.487 0.613 0.000 1.097 241 N HN 0.572 nan 8.380 nan 0.000 0.558 242 N N -0.983 117.878 118.700 0.268 0.000 2.405 242 N HA 0.228 4.964 4.740 -0.007 0.000 0.269 242 N C 0.065 175.131 175.510 -0.740 0.000 1.249 242 N CA -0.320 52.656 53.050 -0.124 0.000 0.974 242 N CB 0.684 39.105 38.487 -0.111 0.000 1.204 242 N HN 0.065 nan 8.380 nan 0.000 0.565 243 S N -0.319 114.539 115.700 -1.403 0.000 2.560 243 S HA 0.117 4.583 4.470 -0.007 0.000 0.284 243 S C -1.416 172.779 174.600 -0.674 0.000 1.327 243 S CA -1.100 56.166 58.200 -1.558 0.000 1.055 243 S CB 0.237 62.870 63.200 -0.944 0.000 0.868 243 S HN 0.452 nan 8.310 nan 0.000 0.506 244 P HA -0.020 nan 4.420 nan 0.000 0.216 244 P C 0.058 177.247 177.300 -0.185 0.000 1.153 244 P CA 0.977 63.918 63.100 -0.265 0.000 0.848 244 P CB 0.095 31.523 31.700 -0.454 0.000 0.787 245 Q N -1.940 117.735 119.800 -0.208 0.000 2.647 245 Q HA 0.214 4.550 4.340 -0.007 0.000 0.283 245 Q C -1.199 174.789 176.000 -0.020 0.000 0.943 245 Q CA -0.884 54.865 55.803 -0.090 0.000 0.813 245 Q CB 1.433 30.121 28.738 -0.084 0.000 1.477 245 Q HN -0.262 nan 8.270 nan 0.000 0.393 246 K N 1.748 122.148 120.400 -0.000 0.000 2.491 246 K HA -0.076 4.240 4.320 -0.007 0.000 0.279 246 K C -0.707 175.934 176.600 0.068 0.000 1.026 246 K CA 1.432 57.737 56.287 0.030 0.000 1.070 246 K CB 0.197 32.709 32.500 0.020 0.000 0.887 246 K HN 0.667 nan 8.250 nan 0.000 0.481 247 D N 1.264 121.718 120.400 0.089 0.000 3.006 247 D HA -0.258 4.378 4.640 -0.007 0.000 0.205 247 D C -0.809 175.566 176.300 0.124 0.000 1.075 247 D CA 0.934 54.989 54.000 0.093 0.000 1.000 247 D CB -1.528 39.309 40.800 0.063 0.000 1.097 247 D HN 0.581 nan 8.370 nan 0.000 0.426 248 Y N 2.451 122.772 120.300 0.034 0.000 2.359 248 Y HA 0.400 4.946 4.550 -0.007 0.000 0.334 248 Y C -1.903 174.110 175.900 0.189 0.000 1.058 248 Y CA -1.388 56.738 58.100 0.043 0.000 1.244 248 Y CB 0.911 39.337 38.460 -0.057 0.000 1.187 248 Y HN -0.166 nan 8.280 nan 0.000 0.510 249 P HA 0.340 nan 4.420 nan 0.000 0.279 249 P C -1.208 176.032 177.300 -0.100 0.000 1.239 249 P CA -0.332 62.686 63.100 -0.136 0.000 0.789 249 P CB 1.479 33.057 31.700 -0.203 0.000 0.933 250 A N 2.166 124.962 122.820 -0.040 0.000 2.248 250 A HA 0.490 4.806 4.320 -0.007 0.000 0.316 250 A C 0.589 178.066 177.584 -0.177 0.000 1.101 250 A CA -0.518 51.332 52.037 -0.312 0.000 0.875 250 A CB -0.012 18.562 19.000 -0.710 0.000 1.207 250 A HN 0.576 nan 8.150 nan 0.000 0.504 251 S N -0.991 114.587 115.700 -0.204 0.000 2.542 251 S HA -0.051 4.415 4.470 -0.007 0.000 0.287 251 S C 0.811 175.365 174.600 -0.076 0.000 1.315 251 S CA 0.725 58.860 58.200 -0.109 0.000 1.037 251 S CB 0.005 63.076 63.200 -0.214 0.000 0.822 251 S HN 0.747 nan 8.310 nan 0.000 0.513 252 D N 2.566 122.950 120.400 -0.027 0.000 2.349 252 D HA 0.052 4.688 4.640 -0.007 0.000 0.224 252 D C 0.492 176.789 176.300 -0.005 0.000 1.029 252 D CA 0.065 54.065 54.000 0.000 0.000 0.879 252 D CB -0.464 40.351 40.800 0.024 0.000 0.906 252 D HN 0.444 nan 8.370 nan 0.000 0.528 253 L N 1.288 122.474 121.223 -0.061 0.000 2.578 253 L HA -0.029 4.307 4.340 -0.007 0.000 0.279 253 L C 1.278 178.071 176.870 -0.127 0.000 1.227 253 L CA -0.498 54.249 54.840 -0.155 0.000 0.900 253 L CB 0.252 42.191 42.059 -0.199 0.000 1.144 253 L HN 0.133 nan 8.230 nan 0.000 0.496 254 F N 1.960 121.856 119.950 -0.090 0.000 2.186 254 F HA -0.030 4.493 4.527 -0.007 0.000 0.299 254 F C 1.939 177.720 175.800 -0.033 0.000 1.090 254 F CA 0.797 58.772 58.000 -0.042 0.000 1.307 254 F CB -0.693 38.253 39.000 -0.090 0.000 1.019 254 F HN 0.417 nan 8.300 nan 0.000 0.489 255 A N -0.761 121.710 122.820 -0.582 0.000 2.261 255 A HA 0.162 4.478 4.320 -0.007 0.000 0.208 255 A C -0.085 177.431 177.584 -0.114 0.000 1.223 255 A CA 0.036 51.911 52.037 -0.270 0.000 0.833 255 A CB -1.380 17.328 19.000 -0.487 0.000 0.830 255 A HN 0.435 nan 8.150 nan 0.000 0.483 256 F N -0.335 119.468 119.950 -0.246 0.000 2.529 256 F HA 0.703 5.226 4.527 -0.007 0.000 0.320 256 F C -0.890 174.751 175.800 -0.264 0.000 1.118 256 F CA -1.151 56.672 58.000 -0.295 0.000 0.915 256 F CB 1.269 40.028 39.000 -0.403 0.000 1.161 256 F HN -0.049 nan 8.300 nan 0.000 0.445 257 L N 4.383 125.238 121.223 -0.612 0.000 2.465 257 L HA 0.372 4.708 4.340 -0.007 0.000 0.257 257 L C -1.717 174.907 176.870 -0.411 0.000 0.988 257 L CA -0.791 53.833 54.840 -0.361 0.000 0.827 257 L CB 2.468 44.457 42.059 -0.116 0.000 1.397 257 L HN 0.536 nan 8.230 nan 0.000 0.410 258 W N 1.893 123.136 121.300 -0.095 0.000 2.338 258 W HA 0.671 5.327 4.660 -0.007 0.000 0.315 258 W C 0.212 176.717 176.519 -0.023 0.000 1.005 258 W CA -0.994 56.313 57.345 -0.062 0.000 1.380 258 W CB 1.481 30.971 29.460 0.050 0.000 1.235 258 W HN 0.519 nan 8.180 nan 0.000 0.409 259 G N 0.218 109.113 108.800 0.159 0.000 3.042 259 G HA2 0.481 4.437 3.960 -0.007 0.000 0.278 259 G HA3 0.481 4.437 3.960 -0.007 0.000 0.278 259 G C 0.746 175.693 174.900 0.078 0.000 1.371 259 G CA -0.199 44.969 45.100 0.113 0.000 1.009 259 G HN 0.391 nan 8.290 nan 0.000 0.523 260 G N -0.410 108.461 108.800 0.118 0.000 2.432 260 G HA2 0.257 4.213 3.960 -0.007 0.000 0.219 260 G HA3 0.257 4.213 3.960 -0.007 0.000 0.219 260 G C 0.950 175.794 174.900 -0.093 0.000 1.135 260 G CA 1.457 46.632 45.100 0.124 0.000 0.767 260 G HN 1.146 nan 8.290 nan 0.000 0.550 261 A N 0.484 123.131 122.820 -0.288 0.000 2.310 261 A HA 0.527 4.843 4.320 -0.007 0.000 0.300 261 A C -0.686 176.740 177.584 -0.264 0.000 1.269 261 A CA -0.340 51.360 52.037 -0.561 0.000 0.909 261 A CB 0.320 18.914 19.000 -0.677 0.000 1.144 261 A HN 0.202 nan 8.150 nan 0.000 0.540 262 D N 2.230 122.496 120.400 -0.224 0.000 2.964 262 D HA 0.160 4.796 4.640 -0.007 0.000 0.234 262 D C 1.078 177.282 176.300 -0.161 0.000 1.223 262 D CA -0.488 53.421 54.000 -0.152 0.000 0.889 262 D CB 1.310 42.064 40.800 -0.077 0.000 1.609 262 D HN 0.634 nan 8.370 nan 0.000 0.523 263 R N 1.944 122.314 120.500 -0.217 0.000 2.241 263 R HA -0.065 4.271 4.340 -0.007 0.000 0.224 263 R C 1.543 177.844 176.300 0.001 0.000 1.101 263 R CA 0.681 56.630 56.100 -0.252 0.000 0.995 263 R CB -0.379 29.514 30.300 -0.678 0.000 0.870 263 R HN 0.216 nan 8.270 nan 0.000 0.463 264 V N 1.861 121.836 119.914 0.102 0.000 2.594 264 V HA -0.198 3.917 4.120 -0.007 0.000 0.253 264 V C 1.548 177.709 176.094 0.112 0.000 1.069 264 V CA 2.343 64.781 62.300 0.230 0.000 1.082 264 V CB -0.422 31.509 31.823 0.180 0.000 0.680 264 V HN 0.509 nan 8.190 nan 0.000 0.469 265 T N 0.123 114.693 114.554 0.026 0.000 2.737 265 T HA -0.204 4.142 4.350 -0.007 0.000 0.269 265 T C 1.724 176.408 174.700 -0.027 0.000 1.040 265 T CA 1.708 63.800 62.100 -0.014 0.000 1.142 265 T CB -0.301 68.533 68.868 -0.057 0.000 0.861 265 T HN 0.559 nan 8.240 nan 0.000 0.456 266 E N 0.700 120.898 120.200 -0.003 0.000 2.160 266 E HA -0.056 4.290 4.350 -0.007 0.000 0.195 266 E C 2.179 178.728 176.600 -0.084 0.000 0.991 266 E CA 0.836 57.223 56.400 -0.022 0.000 0.810 266 E CB -0.343 29.400 29.700 0.071 0.000 0.742 266 E HN 0.556 nan 8.360 nan 0.000 0.466 267 I N 1.211 121.743 120.570 -0.064 0.000 2.277 267 I HA -0.202 3.964 4.170 -0.007 0.000 0.243 267 I C 1.927 177.894 176.117 -0.250 0.000 1.094 267 I CA 0.797 61.944 61.300 -0.255 0.000 1.393 267 I CB -0.195 37.673 38.000 -0.219 0.000 1.078 267 I HN -0.094 nan 8.210 nan 0.000 0.417 268 D N 1.255 121.592 120.400 -0.107 0.000 2.133 268 D HA -0.232 4.404 4.640 -0.007 0.000 0.192 268 D C 2.238 178.446 176.300 -0.153 0.000 1.001 268 D CA 1.429 55.381 54.000 -0.080 0.000 0.844 268 D CB -0.400 40.418 40.800 0.029 0.000 0.944 268 D HN 0.410 nan 8.370 nan 0.000 0.447 269 R N 1.164 121.583 120.500 -0.135 0.000 2.092 269 R HA -0.077 4.259 4.340 -0.007 0.000 0.231 269 R C 2.445 178.629 176.300 -0.193 0.000 1.119 269 R CA 0.771 56.788 56.100 -0.139 0.000 0.970 269 R CB -0.963 29.269 30.300 -0.114 0.000 0.864 269 R HN 0.250 nan 8.270 nan 0.000 0.440 270 L N 1.022 122.095 121.223 -0.250 0.000 2.093 270 L HA -0.099 4.237 4.340 -0.007 0.000 0.208 270 L C 2.566 179.236 176.870 -0.335 0.000 1.085 270 L CA 1.104 55.768 54.840 -0.294 0.000 0.755 270 L CB -0.448 41.394 42.059 -0.362 0.000 0.904 270 L HN 0.126 nan 8.230 nan 0.000 0.435 271 L N -0.805 120.161 121.223 -0.428 0.000 2.240 271 L HA -0.095 4.241 4.340 -0.007 0.000 0.211 271 L C 2.191 178.819 176.870 -0.403 0.000 1.106 271 L CA 0.861 55.391 54.840 -0.516 0.000 0.793 271 L CB -0.381 41.147 42.059 -0.884 0.000 0.927 271 L HN 0.227 nan 8.230 nan 0.000 0.446 272 E N -0.221 119.801 120.200 -0.296 0.000 2.358 272 E HA -0.159 4.187 4.350 -0.007 0.000 0.195 272 E C 2.078 178.606 176.600 -0.121 0.000 1.010 272 E CA 0.183 56.491 56.400 -0.153 0.000 0.856 272 E CB 0.141 29.800 29.700 -0.069 0.000 0.795 272 E HN 0.448 nan 8.360 nan 0.000 0.504 273 Q N 0.543 120.257 119.800 -0.143 0.000 2.170 273 Q HA -0.071 4.265 4.340 -0.007 0.000 0.203 273 Q C 0.085 176.024 176.000 -0.101 0.000 0.976 273 Q CA 1.064 56.797 55.803 -0.116 0.000 0.858 273 Q CB 0.299 28.957 28.738 -0.133 0.000 0.907 273 Q HN -0.022 nan 8.270 nan 0.000 0.433 274 K N -0.596 119.736 120.400 -0.113 0.000 2.270 274 K HA 0.200 4.516 4.320 -0.007 0.000 0.255 274 K C -2.123 174.432 176.600 -0.075 0.000 0.936 274 K CA -1.949 54.285 56.287 -0.089 0.000 0.809 274 K CB 1.780 34.224 32.500 -0.092 0.000 1.131 274 K HN -0.207 nan 8.250 nan 0.000 0.427 275 P HA -0.135 nan 4.420 nan 0.000 0.213 275 P C -0.391 176.891 177.300 -0.030 0.000 1.170 275 P CA 1.325 64.405 63.100 -0.033 0.000 0.898 275 P CB 0.335 32.020 31.700 -0.024 0.000 0.787 276 R N -1.304 119.177 120.500 -0.032 0.000 2.854 276 R HA 0.659 4.995 4.340 -0.007 0.000 0.271 276 R C -0.914 175.365 176.300 -0.036 0.000 0.994 276 R CA -0.981 55.104 56.100 -0.025 0.000 0.945 276 R CB 1.411 31.704 30.300 -0.011 0.000 1.194 276 R HN -0.104 nan 8.270 nan 0.000 0.476 277 L N 0.093 121.299 121.223 -0.029 0.000 2.341 277 L HA 0.515 4.851 4.340 -0.007 0.000 0.267 277 L C 0.534 177.400 176.870 -0.007 0.000 1.009 277 L CA -0.576 54.245 54.840 -0.031 0.000 0.819 277 L CB 2.029 44.063 42.059 -0.042 0.000 1.323 277 L HN 0.789 nan 8.230 nan 0.000 0.425 278 T N -2.101 112.448 114.554 -0.009 0.000 2.884 278 T HA 0.625 4.971 4.350 -0.007 0.000 0.277 278 T C 1.096 175.804 174.700 0.013 0.000 0.976 278 T CA -0.071 62.030 62.100 0.001 0.000 0.956 278 T CB 1.253 70.114 68.868 -0.012 0.000 1.113 278 T HN 0.591 nan 8.240 nan 0.000 0.554 279 A N 0.365 123.191 122.820 0.009 0.000 1.902 279 A HA -0.049 4.267 4.320 -0.007 0.000 0.217 279 A C 2.025 179.605 177.584 -0.006 0.000 1.181 279 A CA 1.603 53.645 52.037 0.008 0.000 0.623 279 A CB -1.136 17.851 19.000 -0.022 0.000 0.818 279 A HN 0.883 nan 8.150 nan 0.000 0.443 280 D N -0.349 120.023 120.400 -0.048 0.000 2.144 280 D HA -0.145 4.491 4.640 -0.007 0.000 0.199 280 D C 2.216 178.525 176.300 0.016 0.000 0.984 280 D CA 1.446 55.419 54.000 -0.046 0.000 0.834 280 D CB -0.317 40.437 40.800 -0.077 0.000 0.955 280 D HN 0.651 nan 8.370 nan 0.000 0.465 281 Q N 0.171 119.971 119.800 -0.000 0.000 2.123 281 Q HA 0.006 4.342 4.340 -0.007 0.000 0.199 281 Q C 2.188 178.195 176.000 0.013 0.000 0.966 281 Q CA 1.207 57.000 55.803 -0.017 0.000 0.845 281 Q CB -0.038 28.673 28.738 -0.045 0.000 0.907 281 Q HN 0.188 nan 8.270 nan 0.000 0.439 282 A N 0.839 123.708 122.820 0.082 0.000 1.969 282 A HA -0.169 4.147 4.320 -0.007 0.000 0.218 282 A C 1.710 179.487 177.584 0.322 0.000 1.169 282 A CA 0.727 52.889 52.037 0.210 0.000 0.635 282 A CB -0.898 18.250 19.000 0.246 0.000 0.810 282 A HN 0.655 nan 8.150 nan 0.000 0.445 283 W N 0.851 122.166 121.300 0.024 0.000 2.379 283 W HA -0.172 4.483 4.660 -0.007 0.000 0.307 283 W C 1.383 177.900 176.519 -0.004 0.000 1.200 283 W CA 1.983 59.321 57.345 -0.012 0.000 1.297 283 W CB -0.340 29.032 29.460 -0.145 0.000 1.140 283 W HN 0.496 nan 8.180 nan 0.000 0.507 284 D N 0.185 120.610 120.400 0.042 0.000 2.265 284 D HA -0.181 4.455 4.640 -0.007 0.000 0.208 284 D C 2.074 178.241 176.300 -0.221 0.000 0.977 284 D CA 1.229 55.158 54.000 -0.117 0.000 0.871 284 D CB -0.097 40.654 40.800 -0.082 0.000 0.925 284 D HN -0.062 nan 8.370 nan 0.000 0.485 285 V N 0.373 120.160 119.914 -0.212 0.000 2.688 285 V HA -0.227 3.889 4.120 -0.007 0.000 0.256 285 V C 2.303 178.211 176.094 -0.310 0.000 1.084 285 V CA 1.045 63.112 62.300 -0.389 0.000 1.103 285 V CB -0.414 30.922 31.823 -0.811 0.000 0.688 285 V HN 0.338 nan 8.190 nan 0.000 0.480 286 I N -0.150 120.333 120.570 -0.145 0.000 2.202 286 I HA -0.239 3.927 4.170 -0.007 0.000 0.242 286 I C 2.719 178.669 176.117 -0.278 0.000 1.091 286 I CA 1.805 63.012 61.300 -0.156 0.000 1.368 286 I CB -0.430 37.334 38.000 -0.394 0.000 1.058 286 I HN 0.191 nan 8.210 nan 0.000 0.410 287 R N 0.974 121.141 120.500 -0.554 0.000 2.083 287 R HA -0.234 4.102 4.340 -0.007 0.000 0.237 287 R C 2.338 178.379 176.300 -0.431 0.000 1.137 287 R CA 1.856 57.441 56.100 -0.859 0.000 0.951 287 R CB -0.164 29.544 30.300 -0.987 0.000 0.851 287 R HN 0.430 nan 8.270 nan 0.000 0.434 288 Q N -0.486 119.116 119.800 -0.331 0.000 1.993 288 Q HA -0.159 4.177 4.340 -0.007 0.000 0.202 288 Q C 2.241 178.139 176.000 -0.169 0.000 0.984 288 Q CA 2.247 57.906 55.803 -0.239 0.000 0.837 288 Q CB -0.460 28.130 28.738 -0.247 0.000 0.902 288 Q HN 0.551 nan 8.270 nan 0.000 0.423 289 T N -1.164 113.285 114.554 -0.176 0.000 2.759 289 T HA -0.153 4.193 4.350 -0.007 0.000 0.269 289 T C 2.119 176.861 174.700 0.069 0.000 1.042 289 T CA 1.520 63.586 62.100 -0.056 0.000 1.140 289 T CB -0.439 68.322 68.868 -0.177 0.000 0.864 289 T HN 0.068 nan 8.240 nan 0.000 0.455 290 S N 1.340 117.058 115.700 0.031 0.000 2.387 290 S HA -0.074 4.392 4.470 -0.007 0.000 0.230 290 S C 2.084 176.758 174.600 0.124 0.000 1.035 290 S CA 1.329 59.593 58.200 0.105 0.000 1.014 290 S CB -0.269 63.009 63.200 0.131 0.000 0.836 290 S HN 0.616 nan 8.310 nan 0.000 0.466 291 R N -0.106 120.425 120.500 0.051 0.000 2.397 291 R HA 0.220 4.556 4.340 -0.007 0.000 0.241 291 R C 0.211 176.495 176.300 -0.027 0.000 0.914 291 R CA -0.133 55.991 56.100 0.040 0.000 1.071 291 R CB 0.246 30.548 30.300 0.003 0.000 1.116 291 R HN 0.161 nan 8.270 nan 0.000 0.524 292 Q N 2.279 122.062 119.800 -0.030 0.000 2.286 292 Q HA -0.032 4.303 4.340 -0.007 0.000 0.267 292 Q C -0.628 175.324 176.000 -0.080 0.000 1.028 292 Q CA 0.182 55.925 55.803 -0.099 0.000 0.901 292 Q CB 0.628 29.322 28.738 -0.073 0.000 1.183 292 Q HN 0.017 nan 8.270 nan 0.000 0.392 293 D N 3.987 124.292 120.400 -0.158 0.000 2.458 293 D HA -0.061 4.575 4.640 -0.007 0.000 0.243 293 D C 0.210 176.467 176.300 -0.071 0.000 1.146 293 D CA 0.250 54.220 54.000 -0.050 0.000 0.877 293 D CB 0.832 41.651 40.800 0.032 0.000 1.176 293 D HN 0.752 nan 8.370 nan 0.000 0.461 294 L N 3.364 124.561 121.223 -0.043 0.000 2.477 294 L HA 0.045 4.381 4.340 -0.007 0.000 0.220 294 L C 1.935 178.794 176.870 -0.018 0.000 1.106 294 L CA -0.013 54.778 54.840 -0.081 0.000 0.851 294 L CB -0.187 41.779 42.059 -0.154 0.000 0.994 294 L HN 0.386 nan 8.230 nan 0.000 0.462 295 N N 0.164 118.933 118.700 0.115 0.000 2.415 295 N HA -0.042 4.693 4.740 -0.007 0.000 0.176 295 N C 1.820 177.484 175.510 0.257 0.000 1.042 295 N CA 0.447 53.661 53.050 0.273 0.000 0.902 295 N CB 0.353 39.136 38.487 0.493 0.000 0.986 295 N HN 0.167 nan 8.380 nan 0.000 0.447 296 L N 2.367 123.678 121.223 0.147 0.000 1.971 296 L HA -0.163 4.173 4.340 -0.007 0.000 0.215 296 L C 2.502 179.386 176.870 0.023 0.000 1.072 296 L CA 1.754 56.644 54.840 0.084 0.000 0.758 296 L CB -0.536 41.476 42.059 -0.079 0.000 0.889 296 L HN 0.023 nan 8.230 nan 0.000 0.433 297 R N -0.860 119.608 120.500 -0.054 0.000 2.105 297 R HA -0.168 4.168 4.340 -0.007 0.000 0.239 297 R C 2.239 178.490 176.300 -0.081 0.000 1.135 297 R CA 1.802 57.855 56.100 -0.079 0.000 0.967 297 R CB -0.287 29.945 30.300 -0.112 0.000 0.861 297 R HN 0.482 nan 8.270 nan 0.000 0.442 298 L N -0.941 120.193 121.223 -0.148 0.000 2.044 298 L HA -0.071 4.265 4.340 -0.007 0.000 0.205 298 L C 1.362 178.041 176.870 -0.318 0.000 1.075 298 L CA 1.143 55.773 54.840 -0.350 0.000 0.747 298 L CB -0.142 41.469 42.059 -0.746 0.000 0.903 298 L HN 0.170 nan 8.230 nan 0.000 0.435 299 F N -1.803 118.253 119.950 0.178 0.000 2.682 299 F HA 0.110 4.633 4.527 -0.007 0.000 0.308 299 F C 1.621 177.417 175.800 -0.008 0.000 1.093 299 F CA -0.278 57.817 58.000 0.159 0.000 1.244 299 F CB 0.004 39.161 39.000 0.263 0.000 1.052 299 F HN -0.123 nan 8.300 nan 0.000 0.573 300 L N 2.040 123.328 121.223 0.108 0.000 2.027 300 L HA 0.036 4.372 4.340 -0.007 0.000 0.206 300 L C -0.727 176.152 176.870 0.016 0.000 1.074 300 L CA 2.129 56.986 54.840 0.028 0.000 0.745 300 L CB -1.584 40.485 42.059 0.018 0.000 0.898 300 L HN -0.128 nan 8.230 nan 0.000 0.433 301 P HA -0.154 nan 4.420 nan 0.000 0.215 301 P C 1.625 178.947 177.300 0.036 0.000 1.157 301 P CA 2.085 65.200 63.100 0.024 0.000 0.874 301 P CB -0.210 31.505 31.700 0.026 0.000 0.790 302 T N -0.465 114.139 114.554 0.082 0.000 2.720 302 T HA -0.114 4.232 4.350 -0.007 0.000 0.268 302 T C 1.711 176.447 174.700 0.060 0.000 1.037 302 T CA 1.168 63.336 62.100 0.114 0.000 1.144 302 T CB -0.875 68.155 68.868 0.272 0.000 0.864 302 T HN 0.054 nan 8.240 nan 0.000 0.444 303 L N 0.407 121.619 121.223 -0.018 0.000 2.109 303 L HA -0.054 4.282 4.340 -0.007 0.000 0.207 303 L C 2.828 179.662 176.870 -0.060 0.000 1.086 303 L CA 1.149 55.923 54.840 -0.110 0.000 0.760 303 L CB -0.472 41.417 42.059 -0.283 0.000 0.910 303 L HN 0.260 nan 8.230 nan 0.000 0.437 304 Q N -0.227 119.550 119.800 -0.038 0.000 2.046 304 Q HA -0.156 4.180 4.340 -0.007 0.000 0.200 304 Q C 2.488 178.476 176.000 -0.020 0.000 0.975 304 Q CA 1.579 57.364 55.803 -0.030 0.000 0.836 304 Q CB -0.273 28.452 28.738 -0.021 0.000 0.896 304 Q HN 0.551 nan 8.270 nan 0.000 0.428 305 A N 1.041 123.855 122.820 -0.009 0.000 1.902 305 A HA -0.094 4.222 4.320 -0.007 0.000 0.217 305 A C 2.264 179.843 177.584 -0.008 0.000 1.181 305 A CA 1.547 53.579 52.037 -0.008 0.000 0.623 305 A CB -0.749 18.249 19.000 -0.004 0.000 0.818 305 A HN 0.390 nan 8.150 nan 0.000 0.443 306 A N -0.545 122.276 122.820 0.001 0.000 2.015 306 A HA -0.003 4.312 4.320 -0.007 0.000 0.219 306 A C 2.101 179.683 177.584 -0.003 0.000 1.163 306 A CA 2.113 54.154 52.037 0.007 0.000 0.646 306 A CB -0.831 18.192 19.000 0.038 0.000 0.806 306 A HN 0.789 nan 8.150 nan 0.000 0.448 307 T N -2.959 111.585 114.554 -0.016 0.000 3.092 307 T HA 0.125 4.471 4.350 -0.007 0.000 0.258 307 T C 1.586 176.269 174.700 -0.030 0.000 1.031 307 T CA 0.811 62.895 62.100 -0.026 0.000 0.925 307 T CB -0.166 68.678 68.868 -0.039 0.000 1.036 307 T HN 0.524 nan 8.240 nan 0.000 0.544 308 S N 1.432 117.117 115.700 -0.025 0.000 2.382 308 S HA 0.070 4.536 4.470 -0.007 0.000 0.228 308 S C 2.001 176.586 174.600 -0.025 0.000 1.027 308 S CA 0.904 59.089 58.200 -0.025 0.000 0.991 308 S CB -1.053 62.135 63.200 -0.021 0.000 0.823 308 S HN 0.608 nan 8.310 nan 0.000 0.469 309 G N 1.238 110.024 108.800 -0.023 0.000 3.440 309 G HA2 0.479 4.435 3.960 -0.007 0.000 0.263 309 G HA3 0.479 4.435 3.960 -0.007 0.000 0.263 309 G C 0.035 174.918 174.900 -0.027 0.000 1.236 309 G CA -0.508 44.578 45.100 -0.023 0.000 0.927 309 G HN 0.425 nan 8.290 nan 0.000 0.530 310 L N 1.106 122.309 121.223 -0.034 0.000 2.360 310 L HA 0.424 4.759 4.340 -0.007 0.000 0.271 310 L C 1.108 177.950 176.870 -0.047 0.000 1.057 310 L CA -0.873 53.942 54.840 -0.041 0.000 0.803 310 L CB 1.633 43.662 42.059 -0.050 0.000 1.207 310 L HN 0.164 nan 8.230 nan 0.000 0.445 311 T N -1.972 112.552 114.554 -0.051 0.000 2.868 311 T HA 0.033 4.379 4.350 -0.007 0.000 0.292 311 T C 0.733 175.393 174.700 -0.067 0.000 1.028 311 T CA -0.420 61.649 62.100 -0.052 0.000 1.059 311 T CB 1.235 70.074 68.868 -0.049 0.000 0.991 311 T HN 0.701 nan 8.240 nan 0.000 0.531 312 Q N 1.168 120.931 119.800 -0.063 0.000 2.181 312 Q HA -0.157 4.179 4.340 -0.007 0.000 0.205 312 Q C 1.966 177.912 176.000 -0.089 0.000 0.980 312 Q CA 2.075 57.836 55.803 -0.070 0.000 0.862 312 Q CB -0.436 28.269 28.738 -0.055 0.000 0.905 312 Q HN 0.879 nan 8.270 nan 0.000 0.429 313 S N -0.972 114.675 115.700 -0.089 0.000 2.575 313 S HA 0.041 4.507 4.470 -0.007 0.000 0.215 313 S C 0.153 174.663 174.600 -0.151 0.000 0.966 313 S CA -0.168 57.969 58.200 -0.106 0.000 0.911 313 S CB 0.212 63.368 63.200 -0.073 0.000 0.780 313 S HN 0.341 nan 8.310 nan 0.000 0.514 314 D N 3.191 123.499 120.400 -0.153 0.000 2.325 314 D HA 0.269 4.905 4.640 -0.007 0.000 0.251 314 D C -1.647 174.478 176.300 -0.291 0.000 1.196 314 D CA -2.158 51.727 54.000 -0.192 0.000 0.866 314 D CB 1.774 42.494 40.800 -0.134 0.000 1.101 314 D HN 0.062 nan 8.370 nan 0.000 0.476 315 P HA -0.115 nan 4.420 nan 0.000 0.218 315 P C 1.128 178.129 177.300 -0.498 0.000 1.148 315 P CA 0.997 63.610 63.100 -0.811 0.000 0.822 315 P CB 0.282 30.857 31.700 -1.875 0.000 0.784 316 R N -0.255 120.070 120.500 -0.292 0.000 2.105 316 R HA -0.114 4.222 4.340 -0.007 0.000 0.239 316 R C 2.565 178.808 176.300 -0.095 0.000 1.135 316 R CA 1.452 57.492 56.100 -0.101 0.000 0.967 316 R CB -0.623 29.653 30.300 -0.040 0.000 0.861 316 R HN 0.166 nan 8.270 nan 0.000 0.442 317 R N 1.177 121.601 120.500 -0.127 0.000 2.090 317 R HA -0.109 4.227 4.340 -0.007 0.000 0.228 317 R C 2.075 178.308 176.300 -0.112 0.000 1.110 317 R CA 1.352 57.390 56.100 -0.104 0.000 0.973 317 R CB 0.051 30.293 30.300 -0.097 0.000 0.869 317 R HN 0.286 nan 8.270 nan 0.000 0.440 318 Q N 0.435 120.144 119.800 -0.152 0.000 2.096 318 Q HA -0.184 4.152 4.340 -0.007 0.000 0.204 318 Q C 2.270 178.201 176.000 -0.116 0.000 0.982 318 Q CA 1.718 57.433 55.803 -0.146 0.000 0.850 318 Q CB -0.170 28.445 28.738 -0.205 0.000 0.901 318 Q HN 0.397 nan 8.270 nan 0.000 0.422 319 L N 0.071 121.246 121.223 -0.081 0.000 2.012 319 L HA -0.211 4.125 4.340 -0.007 0.000 0.210 319 L C 2.367 179.201 176.870 -0.059 0.000 1.073 319 L CA 1.017 55.838 54.840 -0.031 0.000 0.748 319 L CB -0.578 41.521 42.059 0.066 0.000 0.891 319 L HN 0.101 nan 8.230 nan 0.000 0.431 320 V N -0.371 119.501 119.914 -0.070 0.000 2.759 320 V HA -0.203 3.913 4.120 -0.007 0.000 0.256 320 V C 2.293 178.355 176.094 -0.054 0.000 1.080 320 V CA 1.468 63.724 62.300 -0.072 0.000 1.101 320 V CB -0.556 31.219 31.823 -0.081 0.000 0.698 320 V HN 0.480 nan 8.190 nan 0.000 0.477 321 E N -0.085 120.077 120.200 -0.063 0.000 2.158 321 E HA -0.118 4.228 4.350 -0.007 0.000 0.191 321 E C 2.270 178.842 176.600 -0.047 0.000 0.982 321 E CA 1.457 57.825 56.400 -0.053 0.000 0.823 321 E CB -0.289 29.374 29.700 -0.062 0.000 0.766 321 E HN 0.577 nan 8.360 nan 0.000 0.468 322 T N 2.494 117.003 114.554 -0.075 0.000 2.652 322 T HA -0.153 4.193 4.350 -0.007 0.000 0.267 322 T C 2.088 176.773 174.700 -0.026 0.000 1.039 322 T CA 1.018 63.064 62.100 -0.091 0.000 1.153 322 T CB -0.302 68.469 68.868 -0.162 0.000 0.863 322 T HN 0.095 nan 8.240 nan 0.000 0.428 323 L N 0.705 121.932 121.223 0.007 0.000 2.079 323 L HA -0.117 4.219 4.340 -0.007 0.000 0.210 323 L C 2.865 179.816 176.870 0.136 0.000 1.081 323 L CA 1.255 56.172 54.840 0.128 0.000 0.752 323 L CB -1.236 40.881 42.059 0.097 0.000 0.896 323 L HN 0.286 nan 8.230 nan 0.000 0.433 324 T N -0.938 113.647 114.554 0.053 0.000 2.915 324 T HA -0.109 4.237 4.350 -0.007 0.000 0.269 324 T C 1.977 176.707 174.700 0.050 0.000 1.071 324 T CA 0.910 63.032 62.100 0.037 0.000 1.132 324 T CB -0.129 68.740 68.868 0.002 0.000 0.878 324 T HN 0.263 nan 8.240 nan 0.000 0.479 325 R N -0.826 119.712 120.500 0.062 0.000 2.275 325 R HA 0.056 4.392 4.340 -0.007 0.000 0.199 325 R C 0.229 176.614 176.300 0.142 0.000 0.989 325 R CA 0.042 56.181 56.100 0.066 0.000 1.016 325 R CB 0.163 30.481 30.300 0.031 0.000 0.918 325 R HN 0.312 nan 8.270 nan 0.000 0.473 326 W N 2.231 123.501 121.300 -0.050 0.000 2.376 326 W HA 0.078 4.734 4.660 -0.007 0.000 0.322 326 W C 0.177 176.665 176.519 -0.053 0.000 1.160 326 W CA -1.486 55.828 57.345 -0.052 0.000 1.218 326 W CB 0.951 30.379 29.460 -0.054 0.000 1.205 326 W HN 0.057 nan 8.180 nan 0.000 0.559 327 D N 1.634 121.920 120.400 -0.190 0.000 2.339 327 D HA 0.159 4.795 4.640 -0.007 0.000 0.217 327 D C 1.598 177.458 176.300 -0.733 0.000 1.050 327 D CA 0.598 54.389 54.000 -0.348 0.000 0.856 327 D CB -0.130 40.543 40.800 -0.212 0.000 0.922 327 D HN 0.729 nan 8.370 nan 0.000 0.518 328 G N 0.119 107.900 108.800 -1.698 0.000 2.175 328 G HA2 -0.231 3.725 3.960 -0.007 0.000 0.244 328 G HA3 -0.231 3.725 3.960 -0.007 0.000 0.244 328 G C -0.053 174.205 174.900 -1.071 0.000 0.982 328 G CA 0.051 43.944 45.100 -2.011 0.000 0.641 328 G HN 0.303 nan 8.290 nan 0.000 0.527 329 I N 2.025 122.230 120.570 -0.609 0.000 2.436 329 I HA 0.229 4.395 4.170 -0.007 0.000 0.289 329 I C 0.312 176.412 176.117 -0.030 0.000 1.083 329 I CA -1.026 60.136 61.300 -0.231 0.000 1.372 329 I CB 0.159 38.070 38.000 -0.148 0.000 1.408 329 I HN 0.037 nan 8.210 nan 0.000 0.516 330 N N 7.260 125.904 118.700 -0.094 0.000 2.530 330 N HA 0.503 5.239 4.740 -0.007 0.000 0.273 330 N C -0.558 174.922 175.510 -0.049 0.000 1.173 330 N CA -0.164 52.743 53.050 -0.238 0.000 0.967 330 N CB 1.626 39.538 38.487 -0.958 0.000 1.109 330 N HN 0.426 nan 8.380 nan 0.000 0.453 331 L N 1.758 123.020 121.223 0.066 0.000 2.455 331 L HA 0.427 4.763 4.340 -0.007 0.000 0.264 331 L C -0.296 176.784 176.870 0.351 0.000 0.968 331 L CA -0.671 54.287 54.840 0.197 0.000 0.827 331 L CB 2.204 44.342 42.059 0.132 0.000 1.317 331 L HN 0.229 nan 8.230 nan 0.000 0.407 332 L N 2.180 123.602 121.223 0.332 0.000 2.439 332 L HA 0.219 4.555 4.340 -0.007 0.000 0.269 332 L C 0.448 177.425 176.870 0.179 0.000 1.179 332 L CA 0.032 55.045 54.840 0.288 0.000 0.828 332 L CB 0.796 42.965 42.059 0.182 0.000 1.106 332 L HN 0.645 nan 8.230 nan 0.000 0.467 333 N N 0.416 119.199 118.700 0.138 0.000 2.285 333 N HA -0.029 4.707 4.740 -0.007 0.000 0.262 333 N C 0.337 175.887 175.510 0.066 0.000 1.299 333 N CA -0.505 52.599 53.050 0.089 0.000 0.930 333 N CB 0.456 38.983 38.487 0.066 0.000 1.157 333 N HN 0.543 nan 8.380 nan 0.000 0.532 334 D N -0.079 120.350 120.400 0.049 0.000 2.310 334 D HA -0.127 4.509 4.640 -0.007 0.000 0.212 334 D C 0.716 177.033 176.300 0.029 0.000 0.965 334 D CA 0.866 54.890 54.000 0.039 0.000 0.879 334 D CB -0.348 40.471 40.800 0.032 0.000 0.921 334 D HN 0.569 nan 8.370 nan 0.000 0.510 335 D N -0.021 120.393 120.400 0.024 0.000 2.363 335 D HA -0.002 4.634 4.640 -0.007 0.000 0.220 335 D C 1.641 177.944 176.300 0.006 0.000 0.994 335 D CA 0.804 54.811 54.000 0.012 0.000 0.890 335 D CB -0.594 40.210 40.800 0.006 0.000 0.906 335 D HN 0.165 nan 8.370 nan 0.000 0.530 336 G N 1.132 109.941 108.800 0.014 0.000 2.187 336 G HA2 -0.392 3.563 3.960 -0.007 0.000 0.261 336 G HA3 -0.392 3.563 3.960 -0.007 0.000 0.261 336 G C 0.734 175.618 174.900 -0.027 0.000 1.000 336 G CA 1.026 46.130 45.100 0.007 0.000 0.718 336 G HN 0.621 nan 8.290 nan 0.000 0.519 337 K N -1.293 119.079 120.400 -0.047 0.000 2.562 337 K HA 0.340 4.656 4.320 -0.007 0.000 0.218 337 K C 0.641 177.149 176.600 -0.154 0.000 1.374 337 K CA 0.559 56.786 56.287 -0.099 0.000 0.996 337 K CB 0.556 33.009 32.500 -0.079 0.000 1.127 337 K HN 0.622 nan 8.250 nan 0.000 0.603 338 T N -2.272 112.220 114.554 -0.104 0.000 2.907 338 T HA 0.448 4.794 4.350 -0.007 0.000 0.292 338 T C -1.072 173.638 174.700 0.016 0.000 1.043 338 T CA -0.770 61.271 62.100 -0.097 0.000 1.003 338 T CB 1.276 70.128 68.868 -0.027 0.000 1.084 338 T HN 0.104 nan 8.240 nan 0.000 0.483 339 W N 1.533 122.836 121.300 0.006 0.000 2.251 339 W HA 0.350 5.006 4.660 -0.007 0.000 0.329 339 W C 1.634 178.143 176.519 -0.016 0.000 1.234 339 W CA -0.966 56.388 57.345 0.016 0.000 1.228 339 W CB 0.721 30.198 29.460 0.030 0.000 1.135 339 W HN 0.937 nan 8.180 nan 0.000 0.576 340 Q N 0.583 120.526 119.800 0.238 0.000 2.124 340 Q HA -0.173 4.163 4.340 -0.007 0.000 0.202 340 Q C 0.336 176.338 176.000 0.003 0.000 0.977 340 Q CA 1.187 57.051 55.803 0.102 0.000 0.850 340 Q CB 0.231 29.026 28.738 0.096 0.000 0.901 340 Q HN 0.267 nan 8.270 nan 0.000 0.429 341 Q N -0.758 118.990 119.800 -0.088 0.000 2.377 341 Q HA 0.230 4.566 4.340 -0.007 0.000 0.271 341 Q C -2.092 173.698 176.000 -0.349 0.000 1.077 341 Q CA -2.042 53.574 55.803 -0.312 0.000 0.820 341 Q CB 1.395 29.729 28.738 -0.674 0.000 1.347 341 Q HN -0.022 nan 8.270 nan 0.000 0.444 342 P HA 0.059 nan 4.420 nan 0.000 0.257 342 P C 0.900 178.033 177.300 -0.278 0.000 1.325 342 P CA 0.240 63.242 63.100 -0.164 0.000 0.850 342 P CB 0.206 31.952 31.700 0.076 0.000 1.324 343 G N 1.308 109.667 108.800 -0.734 0.000 2.513 343 G HA2 -0.297 3.659 3.960 -0.007 0.000 0.219 343 G HA3 -0.297 3.659 3.960 -0.007 0.000 0.219 343 G C 1.614 176.399 174.900 -0.192 0.000 1.160 343 G CA 1.008 45.643 45.100 -0.774 0.000 0.767 343 G HN 0.278 nan 8.290 nan 0.000 0.571 344 S N 0.786 116.429 115.700 -0.096 0.000 2.406 344 S HA 0.161 4.627 4.470 -0.007 0.000 0.228 344 S C 2.721 177.237 174.600 -0.141 0.000 1.020 344 S CA 0.949 59.185 58.200 0.061 0.000 0.965 344 S CB -0.204 63.139 63.200 0.239 0.000 0.798 344 S HN 0.607 nan 8.310 nan 0.000 0.488 345 A N 1.467 124.270 122.820 -0.028 0.000 1.930 345 A HA 0.044 4.360 4.320 -0.007 0.000 0.217 345 A C 2.009 179.586 177.584 -0.013 0.000 1.175 345 A CA 0.890 52.907 52.037 -0.034 0.000 0.627 345 A CB -0.610 18.410 19.000 0.033 0.000 0.815 345 A HN 0.464 nan 8.150 nan 0.000 0.443 346 I N -0.333 120.265 120.570 0.047 0.000 2.179 346 I HA -0.260 3.906 4.170 -0.007 0.000 0.242 346 I C 2.313 178.506 176.117 0.127 0.000 1.088 346 I CA 1.145 62.517 61.300 0.119 0.000 1.357 346 I CB -0.329 37.740 38.000 0.115 0.000 1.051 346 I HN 0.279 nan 8.210 nan 0.000 0.409 347 L N 0.388 121.662 121.223 0.086 0.000 2.083 347 L HA -0.246 4.090 4.340 -0.007 0.000 0.209 347 L C 2.379 179.320 176.870 0.119 0.000 1.083 347 L CA 1.650 56.600 54.840 0.183 0.000 0.752 347 L CB -0.888 41.330 42.059 0.265 0.000 0.899 347 L HN 0.419 nan 8.230 nan 0.000 0.433 348 N N 0.225 118.784 118.700 -0.234 0.000 2.058 348 N HA -0.174 4.562 4.740 -0.007 0.000 0.191 348 N C 1.821 177.334 175.510 0.005 0.000 1.037 348 N CA 1.634 54.531 53.050 -0.255 0.000 0.848 348 N CB 0.124 38.277 38.487 -0.558 0.000 1.021 348 N HN 0.076 nan 8.380 nan 0.000 0.422 349 V N -0.025 119.911 119.914 0.037 0.000 2.427 349 V HA -0.165 3.951 4.120 -0.007 0.000 0.248 349 V C 1.929 178.101 176.094 0.130 0.000 1.051 349 V CA 1.536 63.881 62.300 0.075 0.000 1.048 349 V CB -0.883 30.989 31.823 0.081 0.000 0.666 349 V HN 0.508 nan 8.190 nan 0.000 0.456 350 W N 0.444 121.751 121.300 0.012 0.000 2.333 350 W HA -0.224 4.431 4.660 -0.007 0.000 0.316 350 W C 2.134 178.643 176.519 -0.016 0.000 1.215 350 W CA 1.705 59.059 57.345 0.016 0.000 1.278 350 W CB -0.482 28.994 29.460 0.026 0.000 1.154 350 W HN 0.168 nan 8.180 nan 0.000 0.486 351 L N 0.659 121.876 121.223 -0.011 0.000 2.083 351 L HA -0.167 4.169 4.340 -0.007 0.000 0.209 351 L C 2.440 179.187 176.870 -0.205 0.000 1.083 351 L CA 2.591 57.279 54.840 -0.254 0.000 0.752 351 L CB -1.425 40.652 42.059 0.030 0.000 0.899 351 L HN -0.013 nan 8.230 nan 0.000 0.433 352 T N -1.958 112.553 114.554 -0.071 0.000 2.746 352 T HA -0.192 4.153 4.350 -0.007 0.000 0.267 352 T C 2.110 176.747 174.700 -0.104 0.000 1.039 352 T CA 1.610 63.679 62.100 -0.051 0.000 1.142 352 T CB -0.316 68.552 68.868 -0.000 0.000 0.866 352 T HN 0.374 nan 8.240 nan 0.000 0.444 353 S N 0.328 115.944 115.700 -0.140 0.000 2.383 353 S HA -0.046 4.420 4.470 -0.007 0.000 0.227 353 S C 2.126 176.582 174.600 -0.239 0.000 1.026 353 S CA 0.732 58.842 58.200 -0.150 0.000 0.981 353 S CB -0.319 62.818 63.200 -0.106 0.000 0.818 353 S HN 0.195 nan 8.310 nan 0.000 0.472 354 M N 0.923 120.259 119.600 -0.439 0.000 2.117 354 M HA 0.010 4.486 4.480 -0.007 0.000 0.262 354 M C 2.099 178.220 176.300 -0.299 0.000 1.065 354 M CA 1.282 56.294 55.300 -0.481 0.000 1.114 354 M CB -1.411 30.641 32.600 -0.914 0.000 1.361 354 M HN 0.362 nan 8.290 nan 0.000 0.408 355 L N -0.357 120.722 121.223 -0.240 0.000 2.056 355 L HA -0.199 4.137 4.340 -0.007 0.000 0.207 355 L C 2.500 179.312 176.870 -0.096 0.000 1.078 355 L CA 1.174 55.933 54.840 -0.135 0.000 0.749 355 L CB -0.661 41.362 42.059 -0.061 0.000 0.901 355 L HN 0.275 nan 8.230 nan 0.000 0.433 356 K N 0.538 120.887 120.400 -0.086 0.000 2.147 356 K HA -0.164 4.152 4.320 -0.007 0.000 0.205 356 K C 2.147 178.706 176.600 -0.069 0.000 1.049 356 K CA 1.278 57.530 56.287 -0.059 0.000 0.936 356 K CB 0.065 32.536 32.500 -0.048 0.000 0.722 356 K HN 0.190 nan 8.250 nan 0.000 0.446 357 R N -0.265 120.180 120.500 -0.091 0.000 2.200 357 R HA -0.005 4.331 4.340 -0.007 0.000 0.208 357 R C 1.884 178.119 176.300 -0.108 0.000 1.033 357 R CA 1.449 57.502 56.100 -0.078 0.000 1.000 357 R CB 0.146 30.408 30.300 -0.062 0.000 0.906 357 R HN 0.461 nan 8.270 nan 0.000 0.462 358 T N -2.820 111.639 114.554 -0.159 0.000 3.556 358 T HA 0.070 4.416 4.350 -0.007 0.000 0.204 358 T C 1.880 176.466 174.700 -0.191 0.000 0.896 358 T CA 0.252 62.212 62.100 -0.234 0.000 1.380 358 T CB -0.653 67.990 68.868 -0.375 0.000 1.584 358 T HN -0.137 nan 8.240 nan 0.000 0.411 359 V N 2.297 122.105 119.914 -0.175 0.000 2.255 359 V HA -0.135 3.981 4.120 -0.007 0.000 0.247 359 V C 2.966 178.992 176.094 -0.113 0.000 1.051 359 V CA 1.787 63.993 62.300 -0.157 0.000 1.018 359 V CB -1.273 30.483 31.823 -0.113 0.000 0.641 359 V HN 0.429 nan 8.190 nan 0.000 0.445 360 V N 0.557 120.442 119.914 -0.047 0.000 2.332 360 V HA -0.262 3.854 4.120 -0.007 0.000 0.248 360 V C 2.803 178.871 176.094 -0.042 0.000 1.055 360 V CA 2.084 64.380 62.300 -0.008 0.000 1.038 360 V CB -1.252 30.576 31.823 0.009 0.000 0.651 360 V HN 0.568 nan 8.190 nan 0.000 0.450 361 A N -0.063 122.720 122.820 -0.062 0.000 1.972 361 A HA -0.091 4.225 4.320 -0.007 0.000 0.219 361 A C 2.310 179.854 177.584 -0.067 0.000 1.169 361 A CA 1.952 53.954 52.037 -0.059 0.000 0.635 361 A CB -0.616 18.347 19.000 -0.062 0.000 0.810 361 A HN 0.599 nan 8.150 nan 0.000 0.446 362 A N -0.919 121.846 122.820 -0.091 0.000 2.167 362 A HA 0.382 4.698 4.320 -0.007 0.000 0.214 362 A C 0.721 178.248 177.584 -0.094 0.000 1.151 362 A CA 0.648 52.627 52.037 -0.095 0.000 0.735 362 A CB -0.261 18.665 19.000 -0.124 0.000 0.802 362 A HN 0.296 nan 8.150 nan 0.000 0.467 363 V N 2.117 121.979 119.914 -0.087 0.000 2.427 363 V HA 0.313 4.429 4.120 -0.007 0.000 0.286 363 V C -2.433 173.646 176.094 -0.025 0.000 1.034 363 V CA -2.018 60.242 62.300 -0.067 0.000 0.893 363 V CB 1.297 33.085 31.823 -0.059 0.000 0.982 363 V HN 0.198 nan 8.190 nan 0.000 0.452 364 P HA 0.197 nan 4.420 nan 0.000 0.268 364 P C -0.283 177.038 177.300 0.036 0.000 1.205 364 P CA -0.228 62.888 63.100 0.025 0.000 0.771 364 P CB 0.459 32.188 31.700 0.049 0.000 0.858 365 M N 4.629 124.201 119.600 -0.046 0.000 2.245 365 M HA 0.119 4.595 4.480 -0.007 0.000 0.344 365 M C -1.286 174.849 176.300 -0.275 0.000 1.170 365 M CA -0.845 54.361 55.300 -0.158 0.000 1.135 365 M CB 0.490 33.017 32.600 -0.121 0.000 1.574 365 M HN 0.300 nan 8.290 nan 0.000 0.452 366 P HA 0.171 nan 4.420 nan 0.000 0.266 366 P C 0.099 176.898 177.300 -0.835 0.000 1.561 366 P CA 0.217 62.961 63.100 -0.593 0.000 1.089 366 P CB -0.009 31.382 31.700 -0.516 0.000 1.534 367 F N 1.810 121.441 119.950 -0.532 0.000 2.502 367 F HA -0.090 4.433 4.527 -0.007 0.000 0.298 367 F C 2.167 177.621 175.800 -0.578 0.000 1.111 367 F CA 0.944 58.340 58.000 -1.006 0.000 1.445 367 F CB -0.859 37.545 39.000 -0.993 0.000 1.081 367 F HN 0.013 nan 8.300 nan 0.000 0.558 368 D N 0.511 120.825 120.400 -0.143 0.000 2.149 368 D HA -0.211 4.425 4.640 -0.007 0.000 0.198 368 D C 1.579 177.903 176.300 0.041 0.000 0.990 368 D CA 1.067 55.080 54.000 0.021 0.000 0.839 368 D CB -0.413 40.378 40.800 -0.015 0.000 0.948 368 D HN 0.090 nan 8.370 nan 0.000 0.460 369 K N 0.056 120.426 120.400 -0.049 0.000 2.360 369 K HA -0.089 4.227 4.320 -0.007 0.000 0.201 369 K C 1.679 178.366 176.600 0.145 0.000 1.046 369 K CA 0.296 56.602 56.287 0.032 0.000 0.945 369 K CB -0.665 31.846 32.500 0.018 0.000 0.750 369 K HN 0.431 nan 8.250 nan 0.000 0.464 370 W N -0.484 120.733 121.300 -0.138 0.000 2.595 370 W HA -0.044 4.612 4.660 -0.007 0.000 0.257 370 W C 0.753 177.005 176.519 -0.446 0.000 1.267 370 W CA 0.359 57.510 57.345 -0.324 0.000 1.300 370 W CB -0.764 28.284 29.460 -0.688 0.000 1.120 370 W HN 0.105 nan 8.180 nan 0.000 0.618 371 Y N -0.121 120.322 120.300 0.238 0.000 2.612 371 Y HA 0.076 4.622 4.550 -0.007 0.000 0.250 371 Y C 2.026 177.980 175.900 0.090 0.000 1.175 371 Y CA 0.374 58.571 58.100 0.160 0.000 1.205 371 Y CB -0.487 38.039 38.460 0.110 0.000 1.201 371 Y HN -0.132 nan 8.280 nan 0.000 0.532 372 S N -0.853 114.948 115.700 0.168 0.000 2.548 372 S HA 0.381 4.846 4.470 -0.007 0.000 0.215 372 S C 1.082 175.733 174.600 0.085 0.000 0.976 372 S CA -0.066 58.196 58.200 0.104 0.000 0.908 372 S CB -0.019 63.225 63.200 0.073 0.000 0.781 372 S HN 0.189 nan 8.310 nan 0.000 0.519 373 A N 2.157 125.033 122.820 0.094 0.000 2.388 373 A HA 0.594 4.910 4.320 -0.007 0.000 0.257 373 A C 1.302 178.944 177.584 0.095 0.000 1.095 373 A CA -0.037 52.052 52.037 0.086 0.000 0.791 373 A CB 0.477 19.522 19.000 0.075 0.000 1.029 373 A HN 0.466 nan 8.150 nan 0.000 0.489 374 S N 1.534 117.307 115.700 0.122 0.000 2.478 374 S HA 0.357 4.822 4.470 -0.007 0.000 0.222 374 S C 1.330 176.029 174.600 0.166 0.000 1.008 374 S CA 0.915 59.222 58.200 0.178 0.000 0.928 374 S CB 0.017 63.375 63.200 0.264 0.000 0.781 374 S HN 2.524 nan 8.310 nan 0.000 0.518 375 G N -0.135 108.722 108.800 0.096 0.000 2.179 375 G HA2 -0.230 3.726 3.960 -0.007 0.000 0.220 375 G HA3 -0.230 3.726 3.960 -0.007 0.000 0.220 375 G C 0.252 175.065 174.900 -0.144 0.000 0.990 375 G CA 0.219 45.289 45.100 -0.049 0.000 0.646 375 G HN 0.545 nan 8.290 nan 0.000 0.517 376 Y N 0.763 121.098 120.300 0.059 0.000 2.481 376 Y HA 0.423 4.969 4.550 -0.007 0.000 0.247 376 Y C 1.167 177.089 175.900 0.037 0.000 1.151 376 Y CA -0.149 57.990 58.100 0.065 0.000 1.238 376 Y CB 0.557 39.080 38.460 0.104 0.000 1.179 376 Y HN 0.251 nan 8.280 nan 0.000 0.524 377 E N 1.282 121.571 120.200 0.149 0.000 2.465 377 E HA 0.190 4.536 4.350 -0.007 0.000 0.260 377 E C 0.418 177.049 176.600 0.052 0.000 0.980 377 E CA 0.580 57.035 56.400 0.093 0.000 0.927 377 E CB 0.403 30.146 29.700 0.072 0.000 0.934 377 E HN 0.283 nan 8.360 nan 0.000 0.459 378 T N -0.930 113.647 114.554 0.038 0.000 2.731 378 T HA 0.670 5.016 4.350 -0.007 0.000 0.300 378 T C -0.029 174.680 174.700 0.014 0.000 1.283 378 T CA -0.730 61.377 62.100 0.011 0.000 1.005 378 T CB 1.347 70.198 68.868 -0.030 0.000 1.420 378 T HN 0.430 nan 8.240 nan 0.000 0.503 379 T N -2.101 112.459 114.554 0.011 0.000 2.844 379 T HA 0.442 4.788 4.350 -0.007 0.000 0.274 379 T C 1.096 175.794 174.700 -0.003 0.000 0.991 379 T CA -0.701 61.405 62.100 0.011 0.000 0.983 379 T CB 1.143 70.027 68.868 0.027 0.000 1.310 379 T HN 0.629 nan 8.240 nan 0.000 0.596 380 Q N -0.160 119.639 119.800 -0.002 0.000 2.170 380 Q HA -0.144 4.192 4.340 -0.007 0.000 0.203 380 Q C 1.238 177.239 176.000 0.002 0.000 0.976 380 Q CA 1.572 57.366 55.803 -0.015 0.000 0.858 380 Q CB -0.218 28.509 28.738 -0.019 0.000 0.907 380 Q HN 0.599 nan 8.270 nan 0.000 0.433 381 D N -0.585 119.838 120.400 0.038 0.000 2.348 381 D HA 0.047 4.683 4.640 -0.007 0.000 0.216 381 D C 0.832 177.158 176.300 0.043 0.000 0.970 381 D CA 1.081 55.129 54.000 0.079 0.000 0.889 381 D CB 0.250 41.115 40.800 0.108 0.000 0.912 381 D HN 0.389 nan 8.370 nan 0.000 0.524 382 G N 0.762 109.565 108.800 0.005 0.000 2.661 382 G HA2 -0.150 3.806 3.960 -0.007 0.000 0.685 382 G HA3 -0.150 3.806 3.960 -0.007 0.000 0.685 382 G C -2.761 172.125 174.900 -0.024 0.000 1.298 382 G CA -1.156 43.922 45.100 -0.037 0.000 0.855 382 G HN -0.094 nan 8.290 nan 0.000 0.560 383 P HA 0.189 nan 4.420 nan 0.000 0.266 383 P C 1.257 178.659 177.300 0.170 0.000 1.195 383 P CA 0.856 63.948 63.100 -0.014 0.000 0.768 383 P CB 0.491 32.093 31.700 -0.163 0.000 0.838 384 T N -0.723 113.939 114.554 0.181 0.000 3.100 384 T HA 0.336 4.682 4.350 -0.007 0.000 0.253 384 T C 0.846 175.708 174.700 0.269 0.000 1.118 384 T CA 0.578 62.807 62.100 0.216 0.000 1.058 384 T CB -0.324 68.638 68.868 0.158 0.000 0.953 384 T HN 0.512 nan 8.240 nan 0.000 0.515 385 G N 1.089 110.082 108.800 0.323 0.000 2.772 385 G HA2 0.500 4.456 3.960 -0.007 0.000 0.284 385 G HA3 0.500 4.456 3.960 -0.007 0.000 0.284 385 G C -0.751 174.385 174.900 0.394 0.000 1.217 385 G CA -0.238 44.996 45.100 0.224 0.000 0.831 385 G HN 0.503 nan 8.290 nan 0.000 0.523 386 S N -0.595 115.257 115.700 0.252 0.000 2.593 386 S HA 0.512 4.978 4.470 -0.007 0.000 0.269 386 S C -0.110 174.629 174.600 0.232 0.000 1.334 386 S CA -0.321 58.080 58.200 0.335 0.000 1.015 386 S CB 1.013 64.361 63.200 0.246 0.000 0.912 386 S HN 0.473 nan 8.310 nan 0.000 0.541 387 L N 3.137 124.507 121.223 0.245 0.000 2.331 387 L HA 0.540 4.876 4.340 -0.007 0.000 0.278 387 L C 0.438 177.242 176.870 -0.110 0.000 1.106 387 L CA 0.387 55.255 54.840 0.047 0.000 0.824 387 L CB 0.599 42.698 42.059 0.067 0.000 1.142 387 L HN 0.865 nan 8.230 nan 0.000 0.443 388 N N 2.227 120.828 118.700 -0.164 0.000 2.761 388 N HA 0.485 5.221 4.740 -0.007 0.000 0.283 388 N C -1.015 174.366 175.510 -0.216 0.000 1.377 388 N CA -0.624 52.276 53.050 -0.248 0.000 0.791 388 N CB 1.442 39.795 38.487 -0.223 0.000 1.540 388 N HN 0.336 nan 8.380 nan 0.000 0.539 389 I N 1.345 121.792 120.570 -0.206 0.000 2.396 389 I HA 0.112 4.278 4.170 -0.007 0.000 0.289 389 I C 1.059 177.123 176.117 -0.088 0.000 1.056 389 I CA -0.293 60.932 61.300 -0.124 0.000 1.365 389 I CB 0.832 38.760 38.000 -0.119 0.000 1.407 389 I HN 0.469 nan 8.210 nan 0.000 0.509 390 S N 5.153 120.835 115.700 -0.030 0.000 2.576 390 S HA 0.018 4.484 4.470 -0.007 0.000 0.272 390 S C 1.156 175.776 174.600 0.034 0.000 1.352 390 S CA -0.454 57.746 58.200 -0.000 0.000 1.021 390 S CB 1.434 64.660 63.200 0.044 0.000 0.887 390 S HN 0.541 nan 8.310 nan 0.000 0.542 391 V N 3.114 123.057 119.914 0.049 0.000 2.407 391 V HA 0.046 4.162 4.120 -0.007 0.000 0.248 391 V C 2.277 178.495 176.094 0.207 0.000 1.055 391 V CA 2.640 65.005 62.300 0.107 0.000 1.049 391 V CB -1.506 30.397 31.823 0.132 0.000 0.662 391 V HN 1.082 nan 8.190 nan 0.000 0.455 392 G N -0.671 108.273 108.800 0.239 0.000 2.418 392 G HA2 -0.219 3.737 3.960 -0.007 0.000 0.217 392 G HA3 -0.219 3.737 3.960 -0.007 0.000 0.217 392 G C 1.754 176.753 174.900 0.166 0.000 1.158 392 G CA 0.991 46.231 45.100 0.233 0.000 0.771 392 G HN 0.774 nan 8.290 nan 0.000 0.545 393 A N 0.502 123.424 122.820 0.171 0.000 1.969 393 A HA 0.070 4.386 4.320 -0.007 0.000 0.218 393 A C 2.292 180.072 177.584 0.326 0.000 1.169 393 A CA 1.836 54.032 52.037 0.265 0.000 0.635 393 A CB -0.254 18.922 19.000 0.294 0.000 0.810 393 A HN 0.392 nan 8.150 nan 0.000 0.445 394 K N -0.463 120.054 120.400 0.194 0.000 2.103 394 K HA 0.053 4.368 4.320 -0.007 0.000 0.204 394 K C 1.708 178.430 176.600 0.204 0.000 1.052 394 K CA 1.263 57.647 56.287 0.163 0.000 0.945 394 K CB -0.268 32.271 32.500 0.064 0.000 0.722 394 K HN 0.504 nan 8.250 nan 0.000 0.443 395 I N 0.883 121.552 120.570 0.164 0.000 2.202 395 I HA -0.267 3.899 4.170 -0.007 0.000 0.242 395 I C 2.263 178.455 176.117 0.125 0.000 1.091 395 I CA 0.677 62.046 61.300 0.114 0.000 1.368 395 I CB -0.173 37.862 38.000 0.058 0.000 1.058 395 I HN 0.108 nan 8.210 nan 0.000 0.410 396 L N 0.221 121.539 121.223 0.158 0.000 2.042 396 L HA -0.282 4.054 4.340 -0.007 0.000 0.210 396 L C 2.471 179.553 176.870 0.353 0.000 1.076 396 L CA 1.910 56.858 54.840 0.180 0.000 0.749 396 L CB -0.961 41.188 42.059 0.150 0.000 0.893 396 L HN 0.259 nan 8.230 nan 0.000 0.432 397 Y N 0.337 120.822 120.300 0.309 0.000 2.181 397 Y HA -0.226 4.320 4.550 -0.007 0.000 0.288 397 Y C 2.386 178.363 175.900 0.128 0.000 1.146 397 Y CA 2.027 60.248 58.100 0.203 0.000 1.164 397 Y CB -0.046 38.418 38.460 0.006 0.000 0.982 397 Y HN 0.301 nan 8.280 nan 0.000 0.515 398 E N 0.298 120.579 120.200 0.135 0.000 2.077 398 E HA -0.193 4.153 4.350 -0.007 0.000 0.193 398 E C 2.436 179.044 176.600 0.013 0.000 0.989 398 E CA 1.145 57.564 56.400 0.032 0.000 0.800 398 E CB -0.771 28.980 29.700 0.084 0.000 0.746 398 E HN 0.575 nan 8.360 nan 0.000 0.452 399 A N 1.412 124.274 122.820 0.070 0.000 1.933 399 A HA -0.131 4.185 4.320 -0.007 0.000 0.218 399 A C 2.436 180.169 177.584 0.247 0.000 1.175 399 A CA 1.717 53.827 52.037 0.121 0.000 0.628 399 A CB -0.639 18.382 19.000 0.035 0.000 0.814 399 A HN 0.215 nan 8.150 nan 0.000 0.444 400 V N -3.069 116.982 119.914 0.228 0.000 3.573 400 V HA -0.031 4.085 4.120 -0.007 0.000 0.270 400 V C 1.509 177.603 176.094 -0.001 0.000 1.221 400 V CA 1.401 63.823 62.300 0.204 0.000 1.163 400 V CB -0.467 31.529 31.823 0.288 0.000 0.847 400 V HN 0.477 nan 8.190 nan 0.000 0.468 401 Q N 1.125 120.863 119.800 -0.104 0.000 2.424 401 Q HA 0.274 4.610 4.340 -0.007 0.000 0.204 401 Q C 1.561 177.527 176.000 -0.058 0.000 0.933 401 Q CA 0.860 56.570 55.803 -0.156 0.000 0.929 401 Q CB 0.369 28.959 28.738 -0.247 0.000 1.037 401 Q HN 0.915 nan 8.270 nan 0.000 0.511 402 G N 2.482 111.279 108.800 -0.005 0.000 2.552 402 G HA2 -0.372 3.584 3.960 -0.007 0.000 0.265 402 G HA3 -0.372 3.584 3.960 -0.007 0.000 0.265 402 G C -0.015 174.887 174.900 0.003 0.000 1.234 402 G CA 0.322 45.429 45.100 0.011 0.000 0.944 402 G HN 0.465 nan 8.290 nan 0.000 0.568 403 D N 0.176 120.577 120.400 0.002 0.000 2.352 403 D HA 0.258 4.894 4.640 -0.007 0.000 0.232 403 D C 1.624 177.923 176.300 -0.001 0.000 1.055 403 D CA 0.908 54.910 54.000 0.004 0.000 0.891 403 D CB 0.272 41.075 40.800 0.005 0.000 0.897 403 D HN 0.371 nan 8.370 nan 0.000 0.529 404 K N 0.490 120.883 120.400 -0.011 0.000 2.459 404 K HA 0.090 4.406 4.320 -0.007 0.000 0.193 404 K C 0.173 176.767 176.600 -0.011 0.000 1.030 404 K CA -0.047 56.231 56.287 -0.014 0.000 1.026 404 K CB 0.104 32.587 32.500 -0.029 0.000 0.809 404 K HN 0.141 nan 8.250 nan 0.000 0.504 405 S N 0.761 116.455 115.700 -0.010 0.000 2.480 405 S HA 0.314 4.780 4.470 -0.007 0.000 0.286 405 S C -1.758 172.854 174.600 0.020 0.000 1.180 405 S CA -1.431 56.772 58.200 0.005 0.000 1.075 405 S CB 0.984 64.184 63.200 -0.000 0.000 0.996 405 S HN 0.070 nan 8.310 nan 0.000 0.487 406 P HA 0.127 nan 4.420 nan 0.000 0.237 406 P C -0.128 177.192 177.300 0.033 0.000 1.178 406 P CA 0.218 63.337 63.100 0.032 0.000 0.766 406 P CB -0.072 31.652 31.700 0.039 0.000 0.876 407 I N 2.348 122.939 120.570 0.036 0.000 2.325 407 I HA 0.263 4.429 4.170 -0.007 0.000 0.291 407 I C -2.302 173.830 176.117 0.024 0.000 1.019 407 I CA -3.675 57.645 61.300 0.034 0.000 1.302 407 I CB 0.227 38.252 38.000 0.042 0.000 1.401 407 I HN -0.201 nan 8.210 nan 0.000 0.485 408 P HA 0.138 nan 4.420 nan 0.000 0.271 408 P C -0.491 176.815 177.300 0.009 0.000 1.233 408 P CA -0.341 62.768 63.100 0.014 0.000 0.764 408 P CB 0.395 32.102 31.700 0.012 0.000 0.825 409 Q N 2.599 122.405 119.800 0.011 0.000 2.553 409 Q HA 0.209 4.545 4.340 -0.007 0.000 0.221 409 Q C 1.180 177.180 176.000 -0.001 0.000 1.219 409 Q CA -0.143 55.663 55.803 0.005 0.000 0.955 409 Q CB 0.745 29.494 28.738 0.018 0.000 1.399 409 Q HN 0.491 nan 8.270 nan 0.000 0.551 410 A N 2.497 125.311 122.820 -0.011 0.000 1.930 410 A HA -0.033 4.283 4.320 -0.007 0.000 0.217 410 A C 1.023 178.595 177.584 -0.020 0.000 1.175 410 A CA 1.054 53.082 52.037 -0.014 0.000 0.627 410 A CB 0.222 19.211 19.000 -0.018 0.000 0.815 410 A HN 0.438 nan 8.150 nan 0.000 0.443 411 V N -1.383 118.512 119.914 -0.031 0.000 2.555 411 V HA 0.543 4.659 4.120 -0.007 0.000 0.302 411 V C -0.907 175.169 176.094 -0.031 0.000 1.038 411 V CA -1.176 61.103 62.300 -0.035 0.000 0.887 411 V CB 1.587 33.377 31.823 -0.054 0.000 0.991 411 V HN 0.248 nan 8.190 nan 0.000 0.434 412 D N 2.918 123.310 120.400 -0.013 0.000 2.343 412 D HA 0.271 4.907 4.640 -0.007 0.000 0.255 412 D C 0.723 177.000 176.300 -0.039 0.000 1.187 412 D CA 0.000 54.008 54.000 0.012 0.000 0.875 412 D CB 1.335 42.166 40.800 0.052 0.000 1.136 412 D HN 0.585 nan 8.370 nan 0.000 0.469 413 L N 3.018 124.166 121.223 -0.125 0.000 2.341 413 L HA 0.022 4.358 4.340 -0.007 0.000 0.214 413 L C 1.196 177.853 176.870 -0.355 0.000 1.115 413 L CA 0.246 54.918 54.840 -0.280 0.000 0.820 413 L CB -0.152 41.653 42.059 -0.422 0.000 0.944 413 L HN 0.444 nan 8.230 nan 0.000 0.452 414 F N 0.471 120.413 119.950 -0.012 0.000 2.804 414 F HA 0.239 4.762 4.527 -0.007 0.000 0.303 414 F C 1.633 177.428 175.800 -0.008 0.000 1.154 414 F CA 0.101 58.096 58.000 -0.008 0.000 1.401 414 F CB -0.680 38.322 39.000 0.003 0.000 1.106 414 F HN 0.041 nan 8.300 nan 0.000 0.568 415 A N 0.487 123.362 122.820 0.091 0.000 2.462 415 A HA 0.001 4.317 4.320 -0.007 0.000 0.294 415 A C 1.865 179.489 177.584 0.067 0.000 1.461 415 A CA 1.047 53.117 52.037 0.054 0.000 0.765 415 A CB -1.816 17.199 19.000 0.026 0.000 1.071 415 A HN 1.382 nan 8.150 nan 0.000 0.401 416 G N -1.526 107.322 108.800 0.080 0.000 2.304 416 G HA2 -0.322 3.634 3.960 -0.007 0.000 0.252 416 G HA3 -0.322 3.634 3.960 -0.007 0.000 0.252 416 G C 0.278 175.212 174.900 0.057 0.000 1.014 416 G CA 1.011 46.146 45.100 0.057 0.000 0.619 416 G HN 1.203 nan 8.290 nan 0.000 0.525 417 K N 1.851 122.298 120.400 0.079 0.000 2.185 417 K HA 0.476 4.791 4.320 -0.007 0.000 0.271 417 K C -2.353 174.255 176.600 0.013 0.000 1.013 417 K CA -1.602 54.716 56.287 0.052 0.000 0.943 417 K CB 0.806 33.347 32.500 0.068 0.000 0.998 417 K HN 0.085 nan 8.250 nan 0.000 0.468 418 P HA -0.071 nan 4.420 nan 0.000 0.265 418 P C 0.371 177.554 177.300 -0.195 0.000 1.193 418 P CA 0.182 63.224 63.100 -0.096 0.000 0.765 418 P CB 0.613 32.277 31.700 -0.061 0.000 0.823 419 Q N 1.922 121.489 119.800 -0.389 0.000 2.047 419 Q HA -0.326 4.010 4.340 -0.007 0.000 0.211 419 Q C 2.075 177.912 176.000 -0.271 0.000 1.005 419 Q CA 2.494 57.897 55.803 -0.666 0.000 0.866 419 Q CB -0.164 28.245 28.738 -0.548 0.000 0.938 419 Q HN 0.638 nan 8.270 nan 0.000 0.414 420 Q N 0.301 120.018 119.800 -0.139 0.000 2.135 420 Q HA -0.250 4.086 4.340 -0.007 0.000 0.204 420 Q C 1.783 177.785 176.000 0.004 0.000 0.981 420 Q CA 1.924 57.707 55.803 -0.033 0.000 0.856 420 Q CB -0.220 28.500 28.738 -0.030 0.000 0.902 420 Q HN 0.415 nan 8.270 nan 0.000 0.425 421 E N -0.180 120.012 120.200 -0.013 0.000 2.077 421 E HA -0.159 4.187 4.350 -0.007 0.000 0.193 421 E C 1.940 178.575 176.600 0.059 0.000 0.989 421 E CA 1.441 57.854 56.400 0.022 0.000 0.800 421 E CB 0.126 29.834 29.700 0.013 0.000 0.746 421 E HN 0.369 nan 8.360 nan 0.000 0.452 422 V N 0.584 120.543 119.914 0.074 0.000 2.427 422 V HA -0.202 3.914 4.120 -0.007 0.000 0.248 422 V C 2.393 178.584 176.094 0.162 0.000 1.051 422 V CA 1.219 63.604 62.300 0.140 0.000 1.048 422 V CB -0.138 31.856 31.823 0.285 0.000 0.666 422 V HN 0.196 nan 8.190 nan 0.000 0.456 423 V N -0.218 119.814 119.914 0.196 0.000 2.427 423 V HA -0.208 3.908 4.120 -0.007 0.000 0.248 423 V C 2.248 178.536 176.094 0.322 0.000 1.051 423 V CA 1.710 64.219 62.300 0.348 0.000 1.048 423 V CB -0.508 31.523 31.823 0.348 0.000 0.666 423 V HN 0.436 nan 8.190 nan 0.000 0.456 424 L N 0.021 121.353 121.223 0.183 0.000 2.109 424 L HA -0.053 4.283 4.340 -0.007 0.000 0.207 424 L C 2.735 179.690 176.870 0.143 0.000 1.086 424 L CA 1.330 56.254 54.840 0.141 0.000 0.760 424 L CB -0.746 41.359 42.059 0.078 0.000 0.910 424 L HN 0.326 nan 8.230 nan 0.000 0.437 425 A N 0.185 123.078 122.820 0.122 0.000 1.902 425 A HA -0.195 4.121 4.320 -0.007 0.000 0.217 425 A C 2.510 180.167 177.584 0.122 0.000 1.181 425 A CA 1.826 53.925 52.037 0.103 0.000 0.623 425 A CB -0.718 18.328 19.000 0.075 0.000 0.818 425 A HN 0.394 nan 8.150 nan 0.000 0.443 426 A N -0.554 122.346 122.820 0.133 0.000 1.930 426 A HA 0.026 4.342 4.320 -0.007 0.000 0.217 426 A C 2.106 179.870 177.584 0.299 0.000 1.175 426 A CA 1.345 53.447 52.037 0.109 0.000 0.627 426 A CB -0.529 18.387 19.000 -0.140 0.000 0.815 426 A HN 0.464 nan 8.150 nan 0.000 0.443 427 L N -0.848 120.617 121.223 0.402 0.000 2.275 427 L HA -0.155 4.181 4.340 -0.007 0.000 0.215 427 L C 2.531 179.569 176.870 0.280 0.000 1.119 427 L CA 1.538 56.600 54.840 0.371 0.000 0.790 427 L CB -0.231 41.972 42.059 0.239 0.000 0.919 427 L HN 0.616 nan 8.230 nan 0.000 0.443 428 E N -0.029 120.304 120.200 0.222 0.000 2.112 428 E HA -0.198 4.148 4.350 -0.007 0.000 0.190 428 E C 1.497 178.233 176.600 0.228 0.000 0.979 428 E CA 0.913 57.441 56.400 0.213 0.000 0.814 428 E CB 0.229 30.015 29.700 0.144 0.000 0.762 428 E HN 0.374 nan 8.360 nan 0.000 0.460 429 D N 0.036 120.541 120.400 0.176 0.000 2.144 429 D HA -0.125 4.511 4.640 -0.007 0.000 0.199 429 D C 1.845 178.236 176.300 0.153 0.000 0.984 429 D CA 1.538 55.617 54.000 0.131 0.000 0.834 429 D CB -0.366 40.485 40.800 0.084 0.000 0.955 429 D HN 0.184 nan 8.370 nan 0.000 0.465 430 T N 0.242 114.928 114.554 0.220 0.000 2.701 430 T HA -0.153 4.193 4.350 -0.007 0.000 0.263 430 T C 1.677 176.533 174.700 0.260 0.000 1.040 430 T CA 0.775 63.017 62.100 0.237 0.000 1.147 430 T CB -0.358 68.702 68.868 0.320 0.000 0.865 430 T HN 0.364 nan 8.240 nan 0.000 0.426 431 W N 2.530 123.925 121.300 0.159 0.000 2.335 431 W HA -0.145 4.511 4.660 -0.007 0.000 0.311 431 W C 2.181 178.782 176.519 0.136 0.000 1.213 431 W CA 1.649 59.099 57.345 0.176 0.000 1.274 431 W CB -0.244 29.299 29.460 0.138 0.000 1.148 431 W HN 0.323 nan 8.180 nan 0.000 0.498 432 E N -0.171 120.103 120.200 0.124 0.000 2.038 432 E HA -0.209 4.137 4.350 -0.007 0.000 0.195 432 E C 1.952 178.481 176.600 -0.119 0.000 1.000 432 E CA 2.507 58.900 56.400 -0.011 0.000 0.803 432 E CB -0.456 29.295 29.700 0.086 0.000 0.750 432 E HN 0.111 nan 8.360 nan 0.000 0.448 433 T N 1.854 116.367 114.554 -0.069 0.000 2.674 433 T HA -0.117 4.229 4.350 -0.007 0.000 0.265 433 T C 2.043 176.617 174.700 -0.211 0.000 1.039 433 T CA 1.391 63.424 62.100 -0.110 0.000 1.150 433 T CB -0.210 68.627 68.868 -0.051 0.000 0.864 433 T HN 0.156 nan 8.240 nan 0.000 0.427 434 L N 1.377 122.470 121.223 -0.216 0.000 2.109 434 L HA -0.044 4.292 4.340 -0.007 0.000 0.207 434 L C 2.942 179.468 176.870 -0.573 0.000 1.086 434 L CA 1.256 55.870 54.840 -0.377 0.000 0.760 434 L CB -0.675 41.197 42.059 -0.312 0.000 0.910 434 L HN 0.381 nan 8.230 nan 0.000 0.437 435 S N -0.532 114.827 115.700 -0.569 0.000 2.402 435 S HA -0.200 4.265 4.470 -0.007 0.000 0.229 435 S C 2.019 176.386 174.600 -0.389 0.000 1.021 435 S CA 0.778 58.627 58.200 -0.585 0.000 0.974 435 S CB -0.257 62.271 63.200 -1.121 0.000 0.800 435 S HN 0.290 nan 8.310 nan 0.000 0.484 436 K N 1.141 121.330 120.400 -0.352 0.000 2.097 436 K HA -0.078 4.237 4.320 -0.007 0.000 0.206 436 K C 2.593 179.002 176.600 -0.318 0.000 1.049 436 K CA 1.343 57.473 56.287 -0.262 0.000 0.933 436 K CB -0.159 32.215 32.500 -0.209 0.000 0.717 436 K HN 0.509 nan 8.250 nan 0.000 0.442 437 R N -0.804 119.408 120.500 -0.480 0.000 2.090 437 R HA -0.075 4.261 4.340 -0.007 0.000 0.219 437 R C 1.407 177.246 176.300 -0.768 0.000 1.100 437 R CA 1.109 56.810 56.100 -0.664 0.000 0.991 437 R CB 0.033 29.777 30.300 -0.928 0.000 0.893 437 R HN 0.133 nan 8.270 nan 0.000 0.443 438 Y N -0.515 119.491 120.300 -0.490 0.000 2.481 438 Y HA 0.402 4.947 4.550 -0.007 0.000 0.258 438 Y C 1.016 176.780 175.900 -0.226 0.000 1.103 438 Y CA 0.450 58.245 58.100 -0.509 0.000 1.287 438 Y CB 0.866 38.605 38.460 -1.201 0.000 1.108 438 Y HN 0.377 nan 8.280 nan 0.000 0.529 439 G N 0.488 109.254 108.800 -0.057 0.000 2.655 439 G HA2 -0.246 3.710 3.960 -0.007 0.000 0.680 439 G HA3 -0.246 3.710 3.960 -0.007 0.000 0.680 439 G C 0.050 175.116 174.900 0.276 0.000 1.302 439 G CA -0.200 44.958 45.100 0.098 0.000 0.872 439 G HN 0.137 nan 8.290 nan 0.000 0.540 440 N N 0.265 119.122 118.700 0.261 0.000 2.392 440 N HA -0.001 4.735 4.740 -0.007 0.000 0.177 440 N C 0.848 176.554 175.510 0.327 0.000 1.066 440 N CA 0.271 53.535 53.050 0.355 0.000 0.895 440 N CB 0.011 38.702 38.487 0.340 0.000 0.988 440 N HN 0.468 nan 8.380 nan 0.000 0.457 441 N N 1.701 120.549 118.700 0.247 0.000 2.508 441 N HA 0.054 4.790 4.740 -0.007 0.000 0.253 441 N C 1.071 176.523 175.510 -0.096 0.000 1.145 441 N CA -0.041 53.068 53.050 0.099 0.000 0.973 441 N CB 0.457 39.005 38.487 0.103 0.000 1.305 441 N HN -0.214 nan 8.380 nan 0.000 0.506 442 V N 2.069 121.730 119.914 -0.423 0.000 2.453 442 V HA -0.232 3.883 4.120 -0.007 0.000 0.252 442 V C 1.971 177.673 176.094 -0.653 0.000 1.068 442 V CA 1.686 63.331 62.300 -1.093 0.000 1.070 442 V CB -0.441 30.895 31.823 -0.813 0.000 0.664 442 V HN 0.568 nan 8.190 nan 0.000 0.461 443 S N 1.129 116.654 115.700 -0.291 0.000 2.481 443 S HA -0.084 4.381 4.470 -0.007 0.000 0.231 443 S C 1.589 176.156 174.600 -0.055 0.000 0.996 443 S CA 1.124 59.234 58.200 -0.150 0.000 0.942 443 S CB -0.344 62.800 63.200 -0.093 0.000 0.768 443 S HN 0.918 nan 8.310 nan 0.000 0.520 444 N N -0.499 118.210 118.700 0.015 0.000 2.203 444 N HA 0.001 4.737 4.740 -0.007 0.000 0.207 444 N C -0.842 174.777 175.510 0.181 0.000 1.130 444 N CA -0.367 52.736 53.050 0.087 0.000 0.861 444 N CB -0.404 38.138 38.487 0.091 0.000 1.005 444 N HN 0.151 nan 8.380 nan 0.000 0.507 445 W N 2.011 123.243 121.300 -0.113 0.000 2.469 445 W HA 0.285 4.941 4.660 -0.007 0.000 0.321 445 W C 0.281 176.630 176.519 -0.283 0.000 1.415 445 W CA -0.698 56.492 57.345 -0.259 0.000 1.308 445 W CB 0.219 29.468 29.460 -0.353 0.000 1.368 445 W HN -0.105 nan 8.180 nan 0.000 0.546 446 K N 3.136 123.470 120.400 -0.111 0.000 2.419 446 K HA 0.219 4.535 4.320 -0.007 0.000 0.244 446 K C 0.274 176.767 176.600 -0.178 0.000 1.045 446 K CA -0.292 55.947 56.287 -0.080 0.000 1.004 446 K CB 0.730 33.226 32.500 -0.006 0.000 1.376 446 K HN 0.348 nan 8.250 nan 0.000 0.460 447 T N -0.315 114.135 114.554 -0.174 0.000 2.907 447 T HA 0.392 4.738 4.350 -0.007 0.000 0.284 447 T C -2.447 172.222 174.700 -0.051 0.000 1.004 447 T CA -2.407 59.609 62.100 -0.141 0.000 1.063 447 T CB 1.210 70.019 68.868 -0.098 0.000 0.992 447 T HN 0.161 nan 8.240 nan 0.000 0.483 448 P HA 0.320 nan 4.420 nan 0.000 0.267 448 P C -0.357 176.665 177.300 -0.463 0.000 1.209 448 P CA -0.273 62.715 63.100 -0.186 0.000 0.763 448 P CB 0.110 31.739 31.700 -0.118 0.000 0.816 449 A N 4.979 127.355 122.820 -0.741 0.000 2.351 449 A HA 0.419 4.735 4.320 -0.007 0.000 0.257 449 A C 0.475 177.565 177.584 -0.824 0.000 1.087 449 A CA -0.547 50.603 52.037 -1.477 0.000 0.798 449 A CB -0.002 18.264 19.000 -1.223 0.000 1.033 449 A HN 0.533 nan 8.150 nan 0.000 0.488 450 M N 1.522 120.660 119.600 -0.769 0.000 2.211 450 M HA 0.413 4.889 4.480 -0.007 0.000 0.356 450 M C 0.511 176.757 176.300 -0.091 0.000 1.216 450 M CA 0.140 55.281 55.300 -0.264 0.000 1.134 450 M CB 1.131 33.679 32.600 -0.087 0.000 1.564 450 M HN 0.854 nan 8.290 nan 0.000 0.463 451 A N 3.228 126.017 122.820 -0.052 0.000 2.352 451 A HA 0.899 5.215 4.320 -0.007 0.000 0.299 451 A C -1.469 176.142 177.584 0.044 0.000 1.160 451 A CA -0.670 51.371 52.037 0.007 0.000 0.933 451 A CB 1.146 20.138 19.000 -0.012 0.000 1.387 451 A HN 0.683 nan 8.150 nan 0.000 0.487 452 L N -0.301 120.915 121.223 -0.013 0.000 2.406 452 L HA 0.614 4.950 4.340 -0.007 0.000 0.272 452 L C -0.710 176.075 176.870 -0.143 0.000 0.980 452 L CA 0.259 54.989 54.840 -0.183 0.000 0.831 452 L CB 1.944 43.742 42.059 -0.434 0.000 1.253 452 L HN 0.604 nan 8.230 nan 0.000 0.406 453 T N 5.526 119.978 114.554 -0.168 0.000 2.770 453 T HA 0.469 4.814 4.350 -0.007 0.000 0.283 453 T C -0.474 174.101 174.700 -0.208 0.000 0.988 453 T CA 0.081 62.106 62.100 -0.125 0.000 0.957 453 T CB 0.217 69.079 68.868 -0.010 0.000 0.930 453 T HN 0.243 nan 8.240 nan 0.000 0.443 454 F N 3.687 123.547 119.950 -0.150 0.000 2.439 454 F HA 0.320 4.843 4.527 -0.007 0.000 0.356 454 F C 1.360 177.112 175.800 -0.081 0.000 1.161 454 F CA -0.666 57.281 58.000 -0.089 0.000 1.151 454 F CB 0.214 39.156 39.000 -0.096 0.000 1.222 454 F HN 0.224 nan 8.300 nan 0.000 0.558 455 R N 1.444 121.987 120.500 0.073 0.000 2.531 455 R HA 0.448 4.784 4.340 -0.007 0.000 0.273 455 R C 1.010 177.449 176.300 0.231 0.000 1.070 455 R CA -0.022 56.158 56.100 0.133 0.000 1.112 455 R CB 0.904 31.296 30.300 0.153 0.000 1.049 455 R HN 0.728 nan 8.270 nan 0.000 0.508 456 A N 2.327 125.254 122.820 0.178 0.000 2.072 456 A HA 0.013 4.329 4.320 -0.007 0.000 0.216 456 A C 0.337 178.029 177.584 0.180 0.000 1.156 456 A CA 0.559 52.693 52.037 0.161 0.000 0.701 456 A CB -0.034 19.036 19.000 0.116 0.000 0.816 456 A HN 0.577 nan 8.150 nan 0.000 0.458 457 N N 1.536 120.362 118.700 0.210 0.000 2.524 457 N HA 0.231 4.967 4.740 -0.007 0.000 0.283 457 N C -0.201 175.474 175.510 0.275 0.000 1.142 457 N CA -0.326 52.846 53.050 0.204 0.000 0.984 457 N CB 0.738 39.337 38.487 0.186 0.000 1.155 457 N HN 0.609 nan 8.380 nan 0.000 0.467 458 N N 0.213 119.010 118.700 0.161 0.000 2.366 458 N HA 0.044 4.780 4.740 -0.007 0.000 0.277 458 N C 0.946 176.511 175.510 0.091 0.000 1.275 458 N CA -0.519 52.550 53.050 0.032 0.000 0.964 458 N CB -0.064 38.448 38.487 0.042 0.000 1.167 458 N HN 0.503 nan 8.380 nan 0.000 0.568 459 F N -0.971 118.940 119.950 -0.064 0.000 2.307 459 F HA 0.079 4.602 4.527 -0.007 0.000 0.301 459 F C 1.064 176.878 175.800 0.022 0.000 1.076 459 F CA 0.610 58.630 58.000 0.033 0.000 1.383 459 F CB -0.754 38.222 39.000 -0.040 0.000 1.055 459 F HN 0.271 nan 8.300 nan 0.000 0.526 460 F N 1.219 120.819 119.950 -0.583 0.000 2.661 460 F HA 0.315 4.838 4.527 -0.007 0.000 0.298 460 F C 2.180 177.943 175.800 -0.061 0.000 1.137 460 F CA 0.775 58.567 58.000 -0.348 0.000 1.454 460 F CB -0.518 38.237 39.000 -0.408 0.000 1.103 460 F HN 0.237 nan 8.300 nan 0.000 0.577 461 G N 0.100 108.999 108.800 0.166 0.000 2.148 461 G HA2 -0.188 3.768 3.960 -0.007 0.000 0.203 461 G HA3 -0.188 3.768 3.960 -0.007 0.000 0.203 461 G C -0.279 174.691 174.900 0.117 0.000 0.993 461 G CA -0.109 45.082 45.100 0.151 0.000 0.661 461 G HN 0.140 nan 8.290 nan 0.000 0.518 462 V N 1.263 121.241 119.914 0.107 0.000 2.435 462 V HA 0.537 4.653 4.120 -0.007 0.000 0.290 462 V C -1.918 174.221 176.094 0.075 0.000 1.030 462 V CA -2.046 60.291 62.300 0.062 0.000 0.881 462 V CB 1.891 33.714 31.823 0.000 0.000 0.983 462 V HN 0.070 nan 8.190 nan 0.000 0.445 463 P HA 0.084 nan 4.420 nan 0.000 0.264 463 P C -0.129 177.209 177.300 0.064 0.000 1.193 463 P CA 0.194 63.337 63.100 0.072 0.000 0.763 463 P CB 0.161 31.895 31.700 0.056 0.000 0.810 464 Q N 2.328 122.176 119.800 0.080 0.000 2.112 464 Q HA 0.634 4.970 4.340 -0.007 0.000 0.222 464 Q C -0.316 175.730 176.000 0.077 0.000 0.798 464 Q CA -0.597 55.248 55.803 0.070 0.000 1.060 464 Q CB 0.768 29.546 28.738 0.067 0.000 1.184 464 Q HN 0.332 nan 8.270 nan 0.000 0.475 465 A N 0.282 123.152 122.820 0.082 0.000 2.566 465 A HA 0.781 5.097 4.320 -0.007 0.000 0.290 465 A C -1.441 176.189 177.584 0.078 0.000 1.071 465 A CA -0.458 51.632 52.037 0.087 0.000 0.658 465 A CB 0.411 19.474 19.000 0.104 0.000 1.285 465 A HN 0.383 nan 8.150 nan 0.000 0.427 466 A N 0.048 122.912 122.820 0.072 0.000 2.332 466 A HA 0.634 4.950 4.320 -0.007 0.000 0.258 466 A C 1.506 179.133 177.584 0.071 0.000 1.087 466 A CA 0.509 52.582 52.037 0.060 0.000 0.802 466 A CB -0.032 18.994 19.000 0.044 0.000 1.042 466 A HN 2.405 nan 8.150 nan 0.000 0.489 467 A N 0.729 123.589 122.820 0.067 0.000 1.986 467 A HA -0.167 4.149 4.320 -0.007 0.000 0.220 467 A C 1.447 179.076 177.584 0.076 0.000 1.171 467 A CA 2.208 54.289 52.037 0.073 0.000 0.640 467 A CB -0.663 18.377 19.000 0.067 0.000 0.811 467 A HN 0.866 nan 8.150 nan 0.000 0.451 468 E N 0.450 120.691 120.200 0.068 0.000 2.516 468 E HA -0.041 4.305 4.350 -0.007 0.000 0.199 468 E C 1.252 177.901 176.600 0.083 0.000 1.069 468 E CA 0.845 57.288 56.400 0.072 0.000 0.876 468 E CB -0.162 29.571 29.700 0.055 0.000 0.843 468 E HN 0.766 nan 8.360 nan 0.000 0.530 469 E N 0.464 120.718 120.200 0.089 0.000 2.478 469 E HA 0.034 4.379 4.350 -0.007 0.000 0.194 469 E C -0.030 176.608 176.600 0.063 0.000 1.045 469 E CA 0.099 56.565 56.400 0.110 0.000 0.868 469 E CB 0.211 29.997 29.700 0.144 0.000 0.885 469 E HN 0.095 nan 8.360 nan 0.000 0.505 470 T N 2.354 116.937 114.554 0.048 0.000 2.933 470 T HA 0.040 4.386 4.350 -0.007 0.000 0.306 470 T C 0.282 174.925 174.700 -0.096 0.000 1.045 470 T CA 0.376 62.465 62.100 -0.018 0.000 1.143 470 T CB 0.459 69.310 68.868 -0.028 0.000 1.003 470 T HN -0.032 nan 8.240 nan 0.000 0.540 471 R N 2.043 122.458 120.500 -0.141 0.000 2.670 471 R HA 0.407 4.743 4.340 -0.007 0.000 0.289 471 R C -0.595 175.584 176.300 -0.203 0.000 0.965 471 R CA -0.734 55.295 56.100 -0.119 0.000 0.899 471 R CB 1.502 31.721 30.300 -0.136 0.000 1.173 471 R HN 0.697 nan 8.270 nan 0.000 0.456 472 H N 1.419 120.571 119.070 0.137 0.000 2.538 472 H HA 0.272 4.824 4.556 -0.007 0.000 0.353 472 H C -0.541 174.852 175.328 0.108 0.000 1.109 472 H CA -0.517 55.598 56.048 0.111 0.000 1.192 472 H CB 2.877 32.673 29.762 0.056 0.000 1.555 472 H HN 0.426 nan 8.280 nan 0.000 0.518 473 Q N 1.542 121.461 119.800 0.200 0.000 2.356 473 Q HA 0.572 4.908 4.340 -0.007 0.000 0.270 473 Q C -0.319 175.725 176.000 0.073 0.000 1.058 473 Q CA -0.764 55.119 55.803 0.133 0.000 0.802 473 Q CB 2.056 30.889 28.738 0.159 0.000 1.303 473 Q HN 0.719 nan 8.270 nan 0.000 0.444 474 A N 3.600 126.454 122.820 0.057 0.000 1.877 474 A HA -0.116 4.200 4.320 -0.007 0.000 0.216 474 A C 0.769 178.369 177.584 0.027 0.000 1.186 474 A CA 1.300 53.356 52.037 0.031 0.000 0.620 474 A CB -0.212 18.804 19.000 0.027 0.000 0.822 474 A HN 0.803 nan 8.150 nan 0.000 0.443 475 E N -0.404 119.824 120.200 0.047 0.000 2.130 475 E HA 0.278 4.624 4.350 -0.007 0.000 0.284 475 E C -1.218 175.414 176.600 0.053 0.000 1.018 475 E CA -0.840 55.613 56.400 0.089 0.000 0.817 475 E CB 0.282 30.052 29.700 0.116 0.000 1.078 475 E HN 0.382 nan 8.360 nan 0.000 0.396 476 Y N 4.179 124.481 120.300 0.003 0.000 2.632 476 Y HA -0.032 4.514 4.550 -0.007 0.000 0.329 476 Y C -0.584 175.345 175.900 0.049 0.000 1.174 476 Y CA 0.645 58.720 58.100 -0.041 0.000 1.469 476 Y CB 0.496 38.972 38.460 0.026 0.000 1.242 476 Y HN 0.502 nan 8.280 nan 0.000 0.540 477 Q N 4.879 124.151 119.800 -0.879 0.000 2.321 477 Q HA 0.188 4.524 4.340 -0.007 0.000 0.270 477 Q C -0.962 174.644 176.000 -0.656 0.000 1.032 477 Q CA -0.996 54.519 55.803 -0.480 0.000 0.784 477 Q CB 1.300 29.901 28.738 -0.227 0.000 1.264 477 Q HN 0.609 nan 8.270 nan 0.000 0.448 478 N N 3.620 122.210 118.700 -0.184 0.000 2.895 478 N HA 0.062 4.798 4.740 -0.007 0.000 0.277 478 N C -1.241 174.425 175.510 0.260 0.000 1.185 478 N CA 0.023 53.176 53.050 0.172 0.000 1.106 478 N CB 0.062 38.812 38.487 0.439 0.000 1.422 478 N HN 0.571 nan 8.380 nan 0.000 0.521 479 R N -0.463 120.187 120.500 0.250 0.000 2.795 479 R HA 0.669 5.005 4.340 -0.007 0.000 0.268 479 R C -0.015 176.384 176.300 0.164 0.000 1.041 479 R CA -1.132 55.062 56.100 0.157 0.000 0.927 479 R CB -0.040 30.307 30.300 0.079 0.000 1.235 479 R HN 0.093 nan 8.270 nan 0.000 0.463 480 G N 0.053 108.852 108.800 -0.001 0.000 2.484 480 G HA2 0.094 4.050 3.960 -0.007 0.000 0.235 480 G HA3 0.094 4.050 3.960 -0.007 0.000 0.235 480 G C 0.438 175.363 174.900 0.042 0.000 1.282 480 G CA -0.092 44.965 45.100 -0.072 0.000 0.857 480 G HN 0.604 nan 8.290 nan 0.000 0.571 481 T N 1.005 115.447 114.554 -0.186 0.000 2.803 481 T HA -0.062 4.284 4.350 -0.007 0.000 0.269 481 T C 0.868 175.588 174.700 0.033 0.000 1.052 481 T CA 2.100 64.038 62.100 -0.270 0.000 1.136 481 T CB -0.151 68.566 68.868 -0.252 0.000 0.864 481 T HN 0.856 nan 8.240 nan 0.000 0.467 482 E N 0.241 120.460 120.200 0.032 0.000 2.416 482 E HA 0.529 4.874 4.350 -0.007 0.000 0.273 482 E C -1.296 175.301 176.600 -0.005 0.000 0.935 482 E CA -1.069 55.380 56.400 0.081 0.000 0.784 482 E CB 0.969 30.680 29.700 0.019 0.000 1.301 482 E HN -0.104 nan 8.360 nan 0.000 0.454 483 N N 1.271 119.998 118.700 0.044 0.000 2.238 483 N HA 0.397 5.133 4.740 -0.007 0.000 0.302 483 N C -1.666 173.905 175.510 0.100 0.000 1.072 483 N CA -0.585 52.439 53.050 -0.044 0.000 0.792 483 N CB 1.816 40.211 38.487 -0.154 0.000 1.425 483 N HN 0.745 nan 8.380 nan 0.000 0.478 484 D N 0.485 120.908 120.400 0.039 0.000 2.753 484 D HA 0.369 5.005 4.640 -0.007 0.000 0.224 484 D C -0.972 175.412 176.300 0.139 0.000 1.213 484 D CA -0.494 53.584 54.000 0.130 0.000 0.833 484 D CB 2.348 43.166 40.800 0.030 0.000 1.607 484 D HN 0.344 nan 8.370 nan 0.000 0.463 485 M N 1.593 121.317 119.600 0.207 0.000 2.386 485 M HA 0.536 5.012 4.480 -0.007 0.000 0.293 485 M C -2.241 174.101 176.300 0.070 0.000 1.120 485 M CA -0.669 54.728 55.300 0.161 0.000 0.909 485 M CB 1.984 34.768 32.600 0.305 0.000 1.661 485 M HN 0.420 nan 8.290 nan 0.000 0.452 486 I N 4.977 125.500 120.570 -0.079 0.000 2.418 486 I HA 0.477 4.643 4.170 -0.007 0.000 0.287 486 I C -1.015 174.927 176.117 -0.291 0.000 1.008 486 I CA -0.555 60.561 61.300 -0.308 0.000 1.104 486 I CB 2.022 39.734 38.000 -0.481 0.000 1.264 486 I HN 0.392 nan 8.210 nan 0.000 0.438 487 V N 6.600 126.329 119.914 -0.308 0.000 2.384 487 V HA 0.430 4.545 4.120 -0.007 0.000 0.287 487 V C -0.517 175.378 176.094 -0.332 0.000 1.020 487 V CA -0.574 61.614 62.300 -0.187 0.000 0.850 487 V CB 1.092 32.931 31.823 0.027 0.000 0.987 487 V HN 0.342 nan 8.190 nan 0.000 0.436 488 F N 2.195 122.099 119.950 -0.078 0.000 2.421 488 F HA 0.441 4.964 4.527 -0.007 0.000 0.337 488 F C 1.236 177.014 175.800 -0.036 0.000 1.105 488 F CA -0.473 57.479 58.000 -0.080 0.000 1.049 488 F CB 1.749 40.698 39.000 -0.085 0.000 1.139 488 F HN 0.620 nan 8.300 nan 0.000 0.479 489 S N 2.337 118.153 115.700 0.193 0.000 3.484 489 S HA -0.134 4.332 4.470 -0.007 0.000 0.384 489 S C -2.608 172.034 174.600 0.070 0.000 0.932 489 S CA -0.597 57.669 58.200 0.111 0.000 1.293 489 S CB -1.930 61.327 63.200 0.096 0.000 0.919 489 S HN 0.328 nan 8.310 nan 0.000 0.540 490 P HA 0.126 nan 4.420 nan 0.000 0.267 490 P C 1.290 178.613 177.300 0.039 0.000 1.209 490 P CA 0.047 63.172 63.100 0.041 0.000 0.763 490 P CB 0.453 32.173 31.700 0.033 0.000 0.816 491 T N -1.367 113.209 114.554 0.036 0.000 3.113 491 T HA -0.090 4.255 4.350 -0.007 0.000 0.263 491 T C 1.200 175.917 174.700 0.029 0.000 1.143 491 T CA 1.372 63.490 62.100 0.030 0.000 1.090 491 T CB -1.069 67.814 68.868 0.025 0.000 0.922 491 T HN 0.464 nan 8.240 nan 0.000 0.521 492 T N -1.591 112.982 114.554 0.033 0.000 3.060 492 T HA 0.334 4.680 4.350 -0.007 0.000 0.249 492 T C 0.733 175.455 174.700 0.036 0.000 1.079 492 T CA 0.001 62.120 62.100 0.033 0.000 1.013 492 T CB 0.092 68.983 68.868 0.038 0.000 0.975 492 T HN 0.405 nan 8.240 nan 0.000 0.518 493 S N 0.715 116.436 115.700 0.034 0.000 2.697 493 S HA 0.467 4.933 4.470 -0.007 0.000 0.289 493 S C -0.370 174.247 174.600 0.028 0.000 1.149 493 S CA -0.264 57.955 58.200 0.032 0.000 0.850 493 S CB 1.773 64.992 63.200 0.032 0.000 1.151 493 S HN 0.215 nan 8.310 nan 0.000 0.491 494 D N 0.406 120.823 120.400 0.027 0.000 2.301 494 D HA 0.110 4.746 4.640 -0.007 0.000 0.206 494 D C 0.378 176.696 176.300 0.029 0.000 0.979 494 D CA 0.179 54.195 54.000 0.026 0.000 0.874 494 D CB -0.253 40.561 40.800 0.023 0.000 0.968 494 D HN 0.324 nan 8.370 nan 0.000 0.510 495 R N 1.577 122.092 120.500 0.026 0.000 2.585 495 R HA 0.069 4.405 4.340 -0.007 0.000 0.275 495 R C -1.480 174.836 176.300 0.027 0.000 1.018 495 R CA -0.632 55.483 56.100 0.024 0.000 1.072 495 R CB 0.224 30.530 30.300 0.010 0.000 0.953 495 R HN 0.159 nan 8.270 nan 0.000 0.419 496 P HA -0.051 nan 4.420 nan 0.000 0.223 496 P C 0.078 177.423 177.300 0.076 0.000 1.151 496 P CA 0.949 64.097 63.100 0.079 0.000 0.787 496 P CB 0.383 32.148 31.700 0.110 0.000 0.788 497 V N -0.554 119.342 119.914 -0.030 0.000 2.925 497 V HA 0.439 4.555 4.120 -0.007 0.000 0.311 497 V C -0.362 175.551 176.094 -0.303 0.000 1.104 497 V CA -0.844 61.306 62.300 -0.251 0.000 0.954 497 V CB 2.592 34.179 31.823 -0.394 0.000 1.022 497 V HN -0.202 nan 8.190 nan 0.000 0.427 498 L N 2.383 123.341 121.223 -0.442 0.000 2.401 498 L HA 0.984 5.320 4.340 -0.007 0.000 0.266 498 L C -0.282 176.120 176.870 -0.779 0.000 0.991 498 L CA -0.572 53.907 54.840 -0.601 0.000 0.818 498 L CB 2.247 43.976 42.059 -0.550 0.000 1.321 498 L HN 0.886 nan 8.230 nan 0.000 0.413 499 A N 2.137 124.362 122.820 -0.992 0.000 2.549 499 A HA 0.890 5.206 4.320 -0.007 0.000 0.297 499 A C -1.997 175.113 177.584 -0.791 0.000 1.061 499 A CA -0.470 51.175 52.037 -0.653 0.000 0.690 499 A CB 1.633 20.396 19.000 -0.394 0.000 1.287 499 A HN 0.668 nan 8.150 nan 0.000 0.402 500 W N 0.528 121.651 121.300 -0.295 0.000 3.075 500 W HA 0.550 5.206 4.660 -0.006 0.000 0.334 500 W C -1.116 175.284 176.519 -0.199 0.000 1.243 500 W CA -0.097 57.054 57.345 -0.325 0.000 1.170 500 W CB 2.194 31.389 29.460 -0.440 0.000 1.452 500 W HN 1.052 nan 8.180 nan 0.000 0.572 501 D N -0.948 119.507 120.400 0.091 0.000 2.865 501 D HA 0.474 5.110 4.640 -0.007 0.000 0.343 501 D C -2.012 174.358 176.300 0.117 0.000 1.372 501 D CA -0.422 53.646 54.000 0.112 0.000 0.862 501 D CB 1.826 42.649 40.800 0.040 0.000 1.425 501 D HN 0.229 nan 8.370 nan 0.000 0.501 502 V N -0.391 119.608 119.914 0.141 0.000 2.789 502 V HA 0.534 4.650 4.120 -0.007 0.000 0.300 502 V C -1.957 174.214 176.094 0.127 0.000 1.184 502 V CA -0.416 61.974 62.300 0.149 0.000 0.930 502 V CB 1.585 33.556 31.823 0.247 0.000 1.041 502 V HN 0.609 nan 8.190 nan 0.000 0.430 503 V N 6.993 126.944 119.914 0.060 0.000 2.357 503 V HA 0.864 4.980 4.120 -0.007 0.000 0.281 503 V C 0.451 176.537 176.094 -0.014 0.000 1.015 503 V CA 0.256 62.570 62.300 0.023 0.000 0.827 503 V CB 1.261 33.068 31.823 -0.025 0.000 1.018 503 V HN 1.256 nan 8.190 nan 0.000 0.432 504 A N 6.227 129.025 122.820 -0.038 0.000 2.340 504 A HA 0.894 5.210 4.320 -0.007 0.000 0.331 504 A C -1.879 175.580 177.584 -0.209 0.000 1.140 504 A CA -1.708 50.235 52.037 -0.157 0.000 0.801 504 A CB 1.506 20.361 19.000 -0.241 0.000 1.234 504 A HN 0.566 nan 8.150 nan 0.000 0.469 505 P HA 0.134 nan 4.420 nan 0.000 0.221 505 P C 0.672 177.836 177.300 -0.227 0.000 1.150 505 P CA 1.627 64.479 63.100 -0.413 0.000 0.800 505 P CB 0.249 31.638 31.700 -0.519 0.000 0.787 506 G N -1.816 106.887 108.800 -0.161 0.000 2.356 506 G HA2 0.164 4.120 3.960 -0.007 0.000 0.294 506 G HA3 0.164 4.120 3.960 -0.007 0.000 0.294 506 G C -0.230 174.640 174.900 -0.050 0.000 1.423 506 G CA -0.212 44.848 45.100 -0.067 0.000 0.806 506 G HN -0.144 nan 8.290 nan 0.000 0.527 507 Q N 0.049 119.830 119.800 -0.032 0.000 2.096 507 Q HA 0.045 4.381 4.340 -0.007 0.000 0.204 507 Q C 1.447 177.452 176.000 0.010 0.000 0.982 507 Q CA 2.254 58.004 55.803 -0.089 0.000 0.850 507 Q CB -0.152 28.491 28.738 -0.159 0.000 0.901 507 Q HN 0.683 nan 8.270 nan 0.000 0.422 508 S N -1.972 113.795 115.700 0.112 0.000 2.565 508 S HA 0.618 5.083 4.470 -0.007 0.000 0.290 508 S C 0.475 175.204 174.600 0.215 0.000 1.150 508 S CA -0.346 57.974 58.200 0.199 0.000 1.058 508 S CB 1.459 64.826 63.200 0.278 0.000 1.032 508 S HN 0.401 nan 8.310 nan 0.000 0.510 509 G N 2.413 111.368 108.800 0.258 0.000 3.324 509 G HA2 0.207 4.163 3.960 -0.007 0.000 0.251 509 G HA3 0.207 4.163 3.960 -0.007 0.000 0.251 509 G C -0.184 174.953 174.900 0.394 0.000 1.072 509 G CA -0.320 44.954 45.100 0.290 0.000 0.787 509 G HN 0.593 nan 8.290 nan 0.000 0.537 510 F N 1.706 121.785 119.950 0.214 0.000 2.443 510 F HA 0.624 5.148 4.527 -0.005 0.000 0.353 510 F C -0.231 175.584 175.800 0.025 0.000 1.101 510 F CA -1.331 56.735 58.000 0.111 0.000 1.226 510 F CB 0.657 39.704 39.000 0.078 0.000 1.140 510 F HN -0.155 nan 8.300 nan 0.000 0.557 511 I N 6.262 126.303 120.570 -0.881 0.000 2.468 511 I HA 0.399 4.565 4.170 -0.007 0.000 0.285 511 I C -0.085 175.310 176.117 -1.204 0.000 1.039 511 I CA -0.956 59.819 61.300 -0.876 0.000 1.074 511 I CB 1.453 39.175 38.000 -0.464 0.000 1.228 511 I HN 0.792 nan 8.210 nan 0.000 0.436 512 A N 7.987 130.194 122.820 -1.021 0.000 2.366 512 A HA 0.396 4.712 4.320 -0.007 0.000 0.250 512 A C -1.589 175.836 177.584 -0.264 0.000 1.099 512 A CA -0.815 50.905 52.037 -0.527 0.000 0.794 512 A CB -0.355 18.557 19.000 -0.147 0.000 1.056 512 A HN 0.591 nan 8.150 nan 0.000 0.499 513 P HA -0.115 nan 4.420 nan 0.000 0.222 513 P C 0.432 177.696 177.300 -0.060 0.000 1.147 513 P CA 1.507 64.573 63.100 -0.056 0.000 0.790 513 P CB -0.065 31.635 31.700 -0.001 0.000 0.780 514 D N -1.582 118.780 120.400 -0.063 0.000 2.349 514 D HA 0.072 4.708 4.640 -0.007 0.000 0.224 514 D C 1.411 177.662 176.300 -0.082 0.000 1.029 514 D CA 0.690 54.656 54.000 -0.056 0.000 0.879 514 D CB -0.805 39.972 40.800 -0.038 0.000 0.906 514 D HN 0.243 nan 8.370 nan 0.000 0.528 515 G N -0.497 108.227 108.800 -0.126 0.000 2.159 515 G HA2 -0.231 3.725 3.960 -0.007 0.000 0.227 515 G HA3 -0.231 3.725 3.960 -0.007 0.000 0.227 515 G C 0.263 175.055 174.900 -0.180 0.000 0.986 515 G CA 0.167 45.178 45.100 -0.147 0.000 0.651 515 G HN 0.428 nan 8.290 nan 0.000 0.523 516 T N 0.940 115.387 114.554 -0.178 0.000 2.851 516 T HA 0.488 4.834 4.350 -0.007 0.000 0.298 516 T C 0.392 174.936 174.700 -0.259 0.000 0.977 516 T CA -0.077 61.924 62.100 -0.166 0.000 1.126 516 T CB 2.426 71.237 68.868 -0.096 0.000 0.916 516 T HN 0.356 nan 8.240 nan 0.000 0.529 517 V N 3.415 123.170 119.914 -0.264 0.000 2.481 517 V HA 0.178 4.294 4.120 -0.007 0.000 0.286 517 V C 0.522 176.508 176.094 -0.179 0.000 1.042 517 V CA -0.695 61.377 62.300 -0.381 0.000 0.928 517 V CB 1.684 33.188 31.823 -0.532 0.000 0.986 517 V HN 0.960 nan 8.190 nan 0.000 0.462 518 D N 3.185 123.543 120.400 -0.071 0.000 2.443 518 D HA -0.061 4.574 4.640 -0.007 0.000 0.234 518 D C 1.389 177.714 176.300 0.041 0.000 1.172 518 D CA 0.623 54.690 54.000 0.111 0.000 0.878 518 D CB 0.617 41.582 40.800 0.275 0.000 1.204 518 D HN 0.665 nan 8.370 nan 0.000 0.453 519 K N 1.790 122.167 120.400 -0.038 0.000 2.280 519 K HA -0.173 4.143 4.320 -0.007 0.000 0.202 519 K C 0.383 176.783 176.600 -0.333 0.000 1.047 519 K CA 1.205 57.361 56.287 -0.218 0.000 0.942 519 K CB 0.035 32.325 32.500 -0.351 0.000 0.739 519 K HN 0.526 nan 8.250 nan 0.000 0.457 520 H N -0.710 118.430 119.070 0.117 0.000 2.469 520 H HA 0.024 4.576 4.556 -0.007 0.000 0.286 520 H C 0.107 175.510 175.328 0.124 0.000 1.106 520 H CA -0.269 55.836 56.048 0.095 0.000 1.055 520 H CB 0.145 29.947 29.762 0.067 0.000 1.618 520 H HN 0.298 nan 8.280 nan 0.000 0.559 521 Y N 2.493 122.834 120.300 0.068 0.000 2.395 521 Y HA -0.098 4.448 4.550 -0.007 0.000 0.293 521 Y C 1.169 177.068 175.900 -0.002 0.000 1.123 521 Y CA 1.378 59.501 58.100 0.037 0.000 1.227 521 Y CB 0.803 39.271 38.460 0.013 0.000 1.012 521 Y HN 0.299 nan 8.280 nan 0.000 0.552 522 E N -1.044 119.199 120.200 0.073 0.000 3.313 522 E HA 0.061 4.406 4.350 -0.007 0.000 0.164 522 E C -0.475 176.121 176.600 -0.008 0.000 0.947 522 E CA 0.238 56.608 56.400 -0.050 0.000 1.390 522 E CB -0.485 29.207 29.700 -0.014 0.000 1.058 522 E HN 0.447 nan 8.360 nan 0.000 0.436 523 D N 0.626 121.048 120.400 0.037 0.000 2.325 523 D HA -0.020 4.616 4.640 -0.007 0.000 0.225 523 D C 1.038 177.362 176.300 0.040 0.000 1.096 523 D CA -0.063 53.968 54.000 0.052 0.000 0.844 523 D CB 0.406 41.266 40.800 0.099 0.000 0.925 523 D HN 0.309 nan 8.370 nan 0.000 0.513 524 Q N -0.596 119.206 119.800 0.004 0.000 2.185 524 Q HA 0.166 4.502 4.340 -0.007 0.000 0.234 524 Q C 1.490 177.494 176.000 0.008 0.000 0.819 524 Q CA -0.296 55.517 55.803 0.016 0.000 0.961 524 Q CB 0.619 29.365 28.738 0.014 0.000 1.140 524 Q HN 0.076 nan 8.270 nan 0.000 0.492 525 L N 1.442 122.630 121.223 -0.058 0.000 2.042 525 L HA -0.188 4.148 4.340 -0.007 0.000 0.210 525 L C 1.951 178.832 176.870 0.017 0.000 1.076 525 L CA 1.854 56.636 54.840 -0.096 0.000 0.749 525 L CB -0.042 41.894 42.059 -0.206 0.000 0.893 525 L HN -0.044 nan 8.230 nan 0.000 0.432 526 K N -1.098 119.315 120.400 0.021 0.000 2.103 526 K HA -0.116 4.200 4.320 -0.007 0.000 0.204 526 K C 2.088 178.716 176.600 0.047 0.000 1.052 526 K CA 1.476 57.785 56.287 0.036 0.000 0.945 526 K CB -0.410 32.106 32.500 0.027 0.000 0.722 526 K HN 0.405 nan 8.250 nan 0.000 0.443 527 M N -0.156 119.480 119.600 0.060 0.000 2.108 527 M HA -0.249 4.227 4.480 -0.007 0.000 0.261 527 M C 2.113 178.463 176.300 0.082 0.000 1.066 527 M CA 1.625 56.965 55.300 0.067 0.000 1.107 527 M CB -0.254 32.391 32.600 0.075 0.000 1.356 527 M HN 0.053 nan 8.290 nan 0.000 0.406 528 Y N 1.142 121.437 120.300 -0.009 0.000 2.070 528 Y HA -0.346 4.199 4.550 -0.007 0.000 0.280 528 Y C 2.379 178.182 175.900 -0.161 0.000 1.148 528 Y CA 2.606 60.693 58.100 -0.022 0.000 1.125 528 Y CB -0.714 37.782 38.460 0.061 0.000 0.975 528 Y HN 0.452 nan 8.280 nan 0.000 0.492 529 E N -0.238 119.927 120.200 -0.058 0.000 2.130 529 E HA -0.264 4.081 4.350 -0.007 0.000 0.196 529 E C 1.006 177.403 176.600 -0.339 0.000 0.998 529 E CA 1.738 58.014 56.400 -0.206 0.000 0.806 529 E CB -0.306 29.386 29.700 -0.014 0.000 0.738 529 E HN 0.520 nan 8.360 nan 0.000 0.459 530 N N -0.193 118.400 118.700 -0.180 0.000 2.314 530 N HA 0.012 4.748 4.740 -0.007 0.000 0.200 530 N C -0.465 175.085 175.510 0.068 0.000 1.135 530 N CA 0.381 53.410 53.050 -0.036 0.000 0.835 530 N CB 0.052 38.564 38.487 0.042 0.000 0.989 530 N HN 0.183 nan 8.380 nan 0.000 0.478 531 F N -1.127 118.821 119.950 -0.002 0.000 3.018 531 F HA -0.199 4.324 4.527 -0.007 0.000 0.287 531 F C 1.242 177.193 175.800 0.252 0.000 0.813 531 F CA 0.507 58.563 58.000 0.093 0.000 1.209 531 F CB -1.818 37.220 39.000 0.063 0.000 1.321 531 F HN 0.064 nan 8.300 nan 0.000 0.477 532 G N 0.148 109.065 108.800 0.196 0.000 2.535 532 G HA2 0.790 4.746 3.960 -0.007 0.000 0.303 532 G HA3 0.790 4.746 3.960 -0.007 0.000 0.303 532 G C -0.276 174.657 174.900 0.056 0.000 1.237 532 G CA -0.456 44.695 45.100 0.085 0.000 0.986 532 G HN 0.419 nan 8.290 nan 0.000 0.494 533 R N -1.144 119.285 120.500 -0.118 0.000 2.663 533 R HA 0.488 4.824 4.340 -0.007 0.000 0.267 533 R C -0.990 175.277 176.300 -0.054 0.000 1.038 533 R CA -1.109 54.909 56.100 -0.136 0.000 0.886 533 R CB 1.482 31.454 30.300 -0.547 0.000 1.249 533 R HN 0.674 nan 8.270 nan 0.000 0.463 534 K N 1.051 121.459 120.400 0.014 0.000 2.118 534 K HA 0.441 4.757 4.320 -0.007 0.000 0.254 534 K C -0.612 175.951 176.600 -0.063 0.000 0.961 534 K CA -0.740 55.544 56.287 -0.005 0.000 0.876 534 K CB 1.925 34.395 32.500 -0.049 0.000 1.077 534 K HN 0.449 nan 8.250 nan 0.000 0.440 535 S N 1.707 117.204 115.700 -0.339 0.000 2.549 535 S HA 0.119 4.585 4.470 -0.007 0.000 0.286 535 S C -0.147 173.776 174.600 -1.129 0.000 1.314 535 S CA -0.517 57.088 58.200 -0.991 0.000 1.062 535 S CB 0.021 62.345 63.200 -1.461 0.000 0.865 535 S HN 0.407 nan 8.310 nan 0.000 0.498 536 L N 3.536 124.134 121.223 -1.043 0.000 2.282 536 L HA 0.448 4.784 4.340 -0.007 0.000 0.288 536 L C -0.784 175.635 176.870 -0.752 0.000 1.033 536 L CA -0.446 53.967 54.840 -0.711 0.000 0.807 536 L CB 0.806 42.641 42.059 -0.373 0.000 1.209 536 L HN 0.712 nan 8.230 nan 0.000 0.423 537 W N 4.142 125.344 121.300 -0.164 0.000 2.516 537 W HA 0.420 5.076 4.660 -0.007 0.000 0.343 537 W C 0.403 176.885 176.519 -0.061 0.000 1.094 537 W CA -0.658 56.607 57.345 -0.134 0.000 1.250 537 W CB 1.414 30.802 29.460 -0.120 0.000 1.308 537 W HN 0.348 nan 8.180 nan 0.000 0.588 538 L N 1.315 122.679 121.223 0.235 0.000 2.738 538 L HA 0.241 4.577 4.340 -0.007 0.000 0.175 538 L C 1.373 178.302 176.870 0.098 0.000 1.125 538 L CA 0.881 55.818 54.840 0.161 0.000 0.857 538 L CB -0.616 41.508 42.059 0.108 0.000 1.300 538 L HN 0.377 nan 8.230 nan 0.000 0.499 539 T N -1.895 112.705 114.554 0.076 0.000 2.900 539 T HA 0.066 4.412 4.350 -0.007 0.000 0.307 539 T C 1.096 175.753 174.700 -0.073 0.000 1.065 539 T CA -0.096 62.005 62.100 0.002 0.000 1.105 539 T CB 0.682 69.561 68.868 0.019 0.000 0.979 539 T HN 0.264 nan 8.240 nan 0.000 0.544 540 K N 0.609 120.944 120.400 -0.109 0.000 2.044 540 K HA -0.215 4.101 4.320 -0.007 0.000 0.210 540 K C 2.423 178.957 176.600 -0.111 0.000 1.049 540 K CA 1.925 58.133 56.287 -0.131 0.000 0.927 540 K CB -0.225 32.216 32.500 -0.099 0.000 0.713 540 K HN 0.834 nan 8.250 nan 0.000 0.443 541 Q N 0.731 120.477 119.800 -0.090 0.000 2.084 541 Q HA -0.203 4.133 4.340 -0.007 0.000 0.202 541 Q C 1.246 177.152 176.000 -0.156 0.000 0.978 541 Q CA 1.770 57.511 55.803 -0.104 0.000 0.844 541 Q CB 0.066 28.759 28.738 -0.075 0.000 0.898 541 Q HN 0.272 nan 8.270 nan 0.000 0.426 542 D N -0.201 120.100 120.400 -0.165 0.000 2.117 542 D HA -0.116 4.519 4.640 -0.007 0.000 0.198 542 D C 2.041 178.112 176.300 -0.382 0.000 0.982 542 D CA 1.078 54.884 54.000 -0.323 0.000 0.828 542 D CB -0.054 40.587 40.800 -0.263 0.000 0.967 542 D HN 0.151 nan 8.370 nan 0.000 0.464 543 V N 1.631 121.418 119.914 -0.211 0.000 2.343 543 V HA -0.175 3.941 4.120 -0.007 0.000 0.247 543 V C 2.428 178.435 176.094 -0.145 0.000 1.051 543 V CA 1.424 63.633 62.300 -0.151 0.000 1.036 543 V CB -0.314 31.456 31.823 -0.088 0.000 0.654 543 V HN 0.087 nan 8.190 nan 0.000 0.451 544 E N 0.504 120.616 120.200 -0.146 0.000 2.072 544 E HA -0.152 4.194 4.350 -0.007 0.000 0.191 544 E C 2.386 178.880 176.600 -0.177 0.000 0.985 544 E CA 1.514 57.837 56.400 -0.129 0.000 0.801 544 E CB -0.560 29.074 29.700 -0.111 0.000 0.750 544 E HN 0.552 nan 8.360 nan 0.000 0.452 545 A N 0.943 123.612 122.820 -0.253 0.000 2.019 545 A HA -0.168 4.148 4.320 -0.007 0.000 0.219 545 A C 1.582 178.827 177.584 -0.565 0.000 1.164 545 A CA 1.273 53.074 52.037 -0.393 0.000 0.644 545 A CB -0.492 18.227 19.000 -0.469 0.000 0.805 545 A HN 0.260 nan 8.150 nan 0.000 0.449 546 H N -1.193 117.675 119.070 -0.335 0.000 2.542 546 H HA 0.141 4.693 4.556 -0.007 0.000 0.283 546 H C 0.275 175.539 175.328 -0.107 0.000 1.059 546 H CA -0.004 55.902 56.048 -0.237 0.000 1.162 546 H CB 0.057 29.598 29.762 -0.369 0.000 1.539 546 H HN 0.554 nan 8.280 nan 0.000 0.543 547 K N 2.554 122.927 120.400 -0.044 0.000 2.484 547 K HA -0.062 4.253 4.320 -0.007 0.000 0.280 547 K C 1.049 177.657 176.600 0.013 0.000 1.013 547 K CA 0.239 56.520 56.287 -0.009 0.000 1.029 547 K CB 0.689 33.167 32.500 -0.037 0.000 0.902 547 K HN 0.454 nan 8.250 nan 0.000 0.481 548 E N 1.883 122.107 120.200 0.040 0.000 2.413 548 E HA 0.041 4.386 4.350 -0.007 0.000 0.203 548 E C -0.254 176.372 176.600 0.043 0.000 0.957 548 E CA -0.223 56.209 56.400 0.052 0.000 0.950 548 E CB 0.449 30.206 29.700 0.095 0.000 0.957 548 E HN 0.495 nan 8.360 nan 0.000 0.497 549 S N -0.419 115.302 115.700 0.035 0.000 2.588 549 S HA 0.375 4.841 4.470 -0.007 0.000 0.269 549 S C -1.454 173.157 174.600 0.018 0.000 1.157 549 S CA -0.917 57.301 58.200 0.029 0.000 0.824 549 S CB 2.033 65.258 63.200 0.041 0.000 1.126 549 S HN 0.170 nan 8.310 nan 0.000 0.464 550 Q N 0.381 120.189 119.800 0.012 0.000 2.315 550 Q HA 0.600 4.936 4.340 -0.007 0.000 0.273 550 Q C -1.846 174.156 176.000 0.003 0.000 1.053 550 Q CA -0.390 55.416 55.803 0.005 0.000 0.817 550 Q CB 2.017 30.755 28.738 0.000 0.000 1.326 550 Q HN 0.834 nan 8.270 nan 0.000 0.423 551 E N 2.700 122.898 120.200 -0.003 0.000 2.290 551 E HA 0.529 4.875 4.350 -0.007 0.000 0.274 551 E C -1.816 174.767 176.600 -0.029 0.000 0.889 551 E CA -0.696 55.698 56.400 -0.010 0.000 0.760 551 E CB 2.060 31.755 29.700 -0.009 0.000 1.206 551 E HN 0.404 nan 8.360 nan 0.000 0.419 552 V N 5.407 125.296 119.914 -0.041 0.000 2.540 552 V HA 0.485 4.601 4.120 -0.007 0.000 0.302 552 V C -0.271 175.734 176.094 -0.148 0.000 1.035 552 V CA -0.654 61.583 62.300 -0.105 0.000 0.873 552 V CB 1.476 33.240 31.823 -0.097 0.000 0.992 552 V HN 0.644 nan 8.190 nan 0.000 0.428 553 L N 3.836 124.920 121.223 -0.232 0.000 2.333 553 L HA 0.656 4.991 4.340 -0.007 0.000 0.269 553 L C -0.983 175.666 176.870 -0.368 0.000 1.010 553 L CA -0.768 53.963 54.840 -0.181 0.000 0.818 553 L CB 2.029 44.033 42.059 -0.092 0.000 1.306 553 L HN 0.640 nan 8.230 nan 0.000 0.430 554 H N 0.630 119.703 119.070 0.004 0.000 2.800 554 H HA 0.626 5.183 4.556 0.001 0.000 0.322 554 H C -1.150 174.180 175.328 0.004 0.000 0.979 554 H CA -0.414 55.637 56.048 0.005 0.000 1.277 554 H CB 1.773 31.537 29.762 0.004 0.000 1.484 554 H HN 0.180 nan 8.280 nan 0.000 0.512 555 V N 2.852 122.814 119.914 0.080 0.000 2.876 555 V HA 0.388 4.504 4.120 -0.007 0.000 0.312 555 V C -0.730 175.391 176.094 0.044 0.000 1.085 555 V CA -0.884 61.446 62.300 0.049 0.000 0.945 555 V CB 2.261 34.096 31.823 0.019 0.000 1.017 555 V HN 0.576 nan 8.190 nan 0.000 0.428 556 Q N 2.223 122.043 119.800 0.033 0.000 2.304 556 Q HA 0.492 4.828 4.340 -0.007 0.000 0.270 556 Q C -0.383 175.628 176.000 0.018 0.000 1.035 556 Q CA -0.543 55.276 55.803 0.027 0.000 0.781 556 Q CB 2.312 31.066 28.738 0.027 0.000 1.261 556 Q HN 0.782 nan 8.270 nan 0.000 0.444 557 R N 0.000 120.509 120.500 0.015 0.000 2.786 557 R HA 0.000 4.336 4.340 -0.007 0.000 0.208 557 R CA 0.000 56.106 56.100 0.011 0.000 0.921 557 R CB 0.000 30.307 30.300 0.011 0.000 0.687 557 R HN 0.000 nan 8.270 nan 0.000 0.535