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 2de7_1_A DATA FIRST_RESID 1 DATA SEQUENCE MANVDEAILK RVKGWAPYVD AKLGFRNHWY PVMFSKEINE GEPKTLKLLG DATA SEQUENCE ENLLVNRIDG KLYCLKDRCL HRGVQLSVKV ECKTKSTITC WYHAWTYRWE DATA SEQUENCE DGVLCDILTN PTSAQIGRQK LKTYPVQEAK GCVFIYLGDG DPPPLARDTP DATA SEQUENCE PNFLDDDMEI LGKNQIIKSN WRLAVENGFD PSHIYIHKDS ILVKDNDLAL DATA SEQUENCE PLGFAPGGDR KQQTRVVDDD VVGRKGVYDL IGEHGVPVFE GTIGGEVVRE DATA SEQUENCE GAYGEKIVAN DISIWLPGVL KVNPFPNPDM MQFEWYVPID ENTHYYFQTL DATA SEQUENCE GKPCANDEER KKYEQEFESK WKPMALEGFN NDDIWAREAM VDFYADDKGW DATA SEQUENCE VNEILFESDE AIVAWRKLAS EHNQGIQTQA HVSGLEHHH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.338 176.300 0.064 0.000 1.140 1 M CA 0.000 55.352 55.300 0.087 0.000 0.988 1 M CB 0.000 32.657 32.600 0.095 0.000 1.302 2 A N 1.790 124.637 122.820 0.045 0.000 2.632 2 A HA -0.143 4.177 4.320 -0.001 0.000 0.294 2 A C 0.160 177.764 177.584 0.032 0.000 1.447 2 A CA 0.788 52.844 52.037 0.032 0.000 0.728 2 A CB -1.688 17.331 19.000 0.032 0.000 1.102 2 A HN 0.875 nan 8.150 nan 0.000 0.422 3 N N -1.171 117.545 118.700 0.026 0.000 2.250 3 N HA 0.242 4.982 4.740 -0.001 0.000 0.190 3 N C 0.116 175.638 175.510 0.020 0.000 1.116 3 N CA 1.051 54.116 53.050 0.026 0.000 0.881 3 N CB 0.883 39.383 38.487 0.023 0.000 1.006 3 N HN 0.543 nan 8.380 nan 0.000 0.491 4 V N 0.979 120.900 119.914 0.013 0.000 2.864 4 V HA 0.162 4.282 4.120 -0.001 0.000 0.314 4 V C -0.033 176.071 176.094 0.017 0.000 1.073 4 V CA -1.244 61.066 62.300 0.016 0.000 0.956 4 V CB 2.613 34.436 31.823 -0.000 0.000 1.023 4 V HN 0.009 nan 8.190 nan 0.000 0.435 5 D N 1.870 122.284 120.400 0.023 0.000 2.658 5 D HA -0.099 4.540 4.640 -0.001 0.000 0.230 5 D C 1.022 177.328 176.300 0.011 0.000 1.118 5 D CA 0.530 54.541 54.000 0.018 0.000 0.848 5 D CB 1.194 42.007 40.800 0.020 0.000 1.160 5 D HN 0.718 nan 8.370 nan 0.000 0.497 6 E N 3.208 123.412 120.200 0.007 0.000 2.209 6 E HA -0.149 4.201 4.350 -0.001 0.000 0.196 6 E C 1.736 178.335 176.600 -0.002 0.000 0.993 6 E CA 1.457 57.858 56.400 0.001 0.000 0.819 6 E CB -0.140 29.561 29.700 0.001 0.000 0.745 6 E HN 0.565 nan 8.360 nan 0.000 0.477 7 A N -0.052 122.768 122.820 0.000 0.000 1.969 7 A HA -0.080 4.239 4.320 -0.001 0.000 0.218 7 A C 2.184 179.768 177.584 -0.001 0.000 1.169 7 A CA 1.036 53.071 52.037 -0.002 0.000 0.635 7 A CB -0.403 18.597 19.000 0.000 0.000 0.810 7 A HN 0.306 nan 8.150 nan 0.000 0.445 8 I N -0.453 120.122 120.570 0.008 0.000 2.277 8 I HA -0.186 3.983 4.170 -0.001 0.000 0.243 8 I C 2.255 178.373 176.117 0.001 0.000 1.094 8 I CA 0.836 62.148 61.300 0.021 0.000 1.393 8 I CB -0.315 37.716 38.000 0.051 0.000 1.078 8 I HN 0.264 nan 8.210 nan 0.000 0.417 9 L N 0.769 121.986 121.223 -0.010 0.000 2.079 9 L HA -0.244 4.095 4.340 -0.001 0.000 0.210 9 L C 2.581 179.422 176.870 -0.050 0.000 1.081 9 L CA 1.468 56.289 54.840 -0.032 0.000 0.752 9 L CB -0.627 41.418 42.059 -0.023 0.000 0.896 9 L HN 0.251 nan 8.230 nan 0.000 0.433 10 K N 0.313 120.691 120.400 -0.037 0.000 2.211 10 K HA -0.156 4.164 4.320 -0.001 0.000 0.203 10 K C 2.232 178.794 176.600 -0.063 0.000 1.050 10 K CA 1.062 57.322 56.287 -0.045 0.000 0.945 10 K CB 0.112 32.594 32.500 -0.030 0.000 0.732 10 K HN 0.211 nan 8.250 nan 0.000 0.451 11 R N 0.074 120.539 120.500 -0.057 0.000 2.119 11 R HA -0.007 4.332 4.340 -0.001 0.000 0.222 11 R C 0.889 177.110 176.300 -0.132 0.000 1.088 11 R CA 0.945 57.005 56.100 -0.068 0.000 0.984 11 R CB 0.330 30.613 30.300 -0.029 0.000 0.884 11 R HN 0.088 nan 8.270 nan 0.000 0.447 12 V N -0.292 119.521 119.914 -0.168 0.000 2.224 12 V HA 0.197 4.316 4.120 -0.001 0.000 0.289 12 V C 0.635 176.461 176.094 -0.448 0.000 1.518 12 V CA -0.283 61.796 62.300 -0.368 0.000 1.533 12 V CB 0.350 31.996 31.823 -0.295 0.000 1.460 12 V HN 0.090 nan 8.190 nan 0.000 0.515 13 K N 2.095 122.288 120.400 -0.346 0.000 2.211 13 K HA -0.070 4.249 4.320 -0.001 0.000 0.204 13 K C 2.079 178.496 176.600 -0.306 0.000 1.047 13 K CA 1.515 57.647 56.287 -0.259 0.000 0.935 13 K CB -0.174 32.217 32.500 -0.181 0.000 0.728 13 K HN 0.724 nan 8.250 nan 0.000 0.452 14 G N 0.669 109.135 108.800 -0.557 0.000 2.534 14 G HA2 -0.131 3.829 3.960 -0.001 0.000 0.217 14 G HA3 -0.131 3.829 3.960 -0.001 0.000 0.217 14 G C 0.245 175.101 174.900 -0.072 0.000 1.128 14 G CA 0.431 45.284 45.100 -0.411 0.000 0.784 14 G HN 0.559 nan 8.290 nan 0.000 0.542 15 W N -2.965 118.317 121.300 -0.029 0.000 0.566 15 W HA 0.686 5.345 4.660 -0.002 0.000 0.309 15 W C 0.757 177.264 176.519 -0.020 0.000 0.830 15 W CA -1.008 56.312 57.345 -0.042 0.000 1.212 15 W CB -0.440 28.973 29.460 -0.079 0.000 1.103 15 W HN 0.047 nan 8.180 nan 0.000 0.506 16 A N 1.071 123.902 122.820 0.018 0.000 1.883 16 A HA -0.078 4.241 4.320 -0.001 0.000 0.217 16 A C -0.224 177.394 177.584 0.057 0.000 1.186 16 A CA 2.336 54.375 52.037 0.003 0.000 0.624 16 A CB -1.514 17.463 19.000 -0.038 0.000 0.822 16 A HN 0.285 nan 8.150 nan 0.000 0.444 17 P HA -0.182 nan 4.420 nan 0.000 0.215 17 P C 1.462 178.892 177.300 0.217 0.000 1.153 17 P CA 1.301 64.487 63.100 0.144 0.000 0.853 17 P CB -0.174 31.608 31.700 0.137 0.000 0.788 18 Y N 0.390 120.745 120.300 0.091 0.000 2.145 18 Y HA -0.192 4.357 4.550 -0.001 0.000 0.286 18 Y C 2.068 177.826 175.900 -0.236 0.000 1.145 18 Y CA 1.371 59.477 58.100 0.010 0.000 1.148 18 Y CB -1.052 37.339 38.460 -0.114 0.000 0.981 18 Y HN -0.300 nan 8.280 nan 0.000 0.507 19 V N 0.515 120.268 119.914 -0.269 0.000 2.490 19 V HA -0.260 3.859 4.120 -0.001 0.000 0.250 19 V C 1.917 177.746 176.094 -0.441 0.000 1.061 19 V CA 2.233 64.124 62.300 -0.681 0.000 1.064 19 V CB -0.690 30.864 31.823 -0.449 0.000 0.670 19 V HN 0.400 nan 8.190 nan 0.000 0.461 20 D N 0.496 120.778 120.400 -0.197 0.000 2.234 20 D HA 0.001 4.640 4.640 -0.001 0.000 0.205 20 D C 1.588 177.835 176.300 -0.088 0.000 0.962 20 D CA 0.880 54.823 54.000 -0.096 0.000 0.855 20 D CB -0.101 40.694 40.800 -0.009 0.000 0.951 20 D HN 0.402 nan 8.370 nan 0.000 0.500 21 A N 0.659 123.399 122.820 -0.134 0.000 2.900 21 A HA 0.042 4.361 4.320 -0.001 0.000 0.246 21 A C 1.665 179.203 177.584 -0.078 0.000 1.725 21 A CA -0.036 51.914 52.037 -0.145 0.000 1.400 21 A CB -0.738 18.036 19.000 -0.377 0.000 0.973 21 A HN 0.115 nan 8.150 nan 0.000 0.635 22 K N -0.237 120.134 120.400 -0.048 0.000 2.059 22 K HA -0.134 4.185 4.320 -0.001 0.000 0.212 22 K C 1.048 177.741 176.600 0.155 0.000 1.050 22 K CA 1.622 57.929 56.287 0.033 0.000 0.927 22 K CB -0.150 32.365 32.500 0.025 0.000 0.714 22 K HN 0.638 nan 8.250 nan 0.000 0.447 23 L N -0.206 121.051 121.223 0.058 0.000 2.592 23 L HA 0.155 4.495 4.340 -0.001 0.000 0.227 23 L C 0.647 177.396 176.870 -0.202 0.000 1.127 23 L CA 0.014 54.841 54.840 -0.022 0.000 0.884 23 L CB 0.417 42.451 42.059 -0.042 0.000 1.065 23 L HN 0.454 nan 8.230 nan 0.000 0.457 24 G N -0.582 108.070 108.800 -0.248 0.000 2.655 24 G HA2 -0.196 3.763 3.960 -0.001 0.000 0.680 24 G HA3 -0.196 3.763 3.960 -0.001 0.000 0.680 24 G C -0.882 173.736 174.900 -0.470 0.000 1.302 24 G CA -0.972 43.672 45.100 -0.759 0.000 0.872 24 G HN -0.128 nan 8.290 nan 0.000 0.540 25 F N 1.052 120.899 119.950 -0.171 0.000 2.405 25 F HA 0.653 5.179 4.527 -0.001 0.000 0.355 25 F C 1.175 177.049 175.800 0.123 0.000 1.121 25 F CA -0.617 57.412 58.000 0.048 0.000 1.112 25 F CB 1.589 40.660 39.000 0.120 0.000 1.126 25 F HN 0.654 nan 8.300 nan 0.000 0.481 26 R N 2.450 123.070 120.500 0.200 0.000 2.615 26 R HA 0.221 4.561 4.340 -0.001 0.000 0.270 26 R C 0.146 176.432 176.300 -0.023 0.000 1.081 26 R CA -0.092 56.003 56.100 -0.009 0.000 1.154 26 R CB 0.348 30.526 30.300 -0.204 0.000 1.063 26 R HN 0.787 nan 8.270 nan 0.000 0.519 27 N N 1.595 120.124 118.700 -0.285 0.000 2.816 27 N HA -0.176 4.563 4.740 -0.001 0.000 0.247 27 N C -1.510 173.653 175.510 -0.579 0.000 1.100 27 N CA 0.857 53.603 53.050 -0.507 0.000 0.687 27 N CB -1.312 37.045 38.487 -0.216 0.000 1.003 27 N HN 0.584 nan 8.380 nan 0.000 0.554 28 H N -1.744 117.098 119.070 -0.380 0.000 2.928 28 H HA 0.291 4.846 4.556 -0.001 0.000 0.371 28 H C -0.213 174.932 175.328 -0.305 0.000 1.186 28 H CA -0.416 55.520 56.048 -0.186 0.000 1.134 28 H CB 0.778 30.406 29.762 -0.224 0.000 1.824 28 H HN 0.027 nan 8.280 nan 0.000 0.554 29 W N 1.185 122.508 121.300 0.038 0.000 2.251 29 W HA 0.338 4.997 4.660 -0.001 0.000 0.329 29 W C -0.617 175.769 176.519 -0.221 0.000 1.234 29 W CA -0.044 57.340 57.345 0.065 0.000 1.228 29 W CB 0.516 30.038 29.460 0.102 0.000 1.135 29 W HN 0.345 nan 8.180 nan 0.000 0.576 30 Y N 2.731 123.242 120.300 0.353 0.000 2.470 30 Y HA 0.331 4.881 4.550 -0.001 0.000 0.341 30 Y C -2.085 173.599 175.900 -0.360 0.000 1.021 30 Y CA -2.840 55.277 58.100 0.029 0.000 1.025 30 Y CB 1.928 40.354 38.460 -0.057 0.000 1.266 30 Y HN 0.106 nan 8.280 nan 0.000 0.448 31 P HA 0.180 nan 4.420 nan 0.000 0.284 31 P C 0.136 176.681 177.300 -1.258 0.000 1.253 31 P CA -0.151 61.856 63.100 -1.822 0.000 0.800 31 P CB 2.308 32.139 31.700 -3.116 0.000 0.961 32 V N -0.027 119.288 119.914 -0.997 0.000 3.408 32 V HA 0.350 4.469 4.120 -0.001 0.000 0.263 32 V C 0.551 176.259 176.094 -0.643 0.000 1.503 32 V CA 0.225 62.079 62.300 -0.743 0.000 1.046 32 V CB -0.500 31.083 31.823 -0.400 0.000 0.851 32 V HN 0.613 nan 8.190 nan 0.000 0.435 33 M N -1.266 118.047 119.600 -0.478 0.000 2.949 33 M HA 0.679 5.158 4.480 -0.001 0.000 0.270 33 M C -2.082 174.027 176.300 -0.318 0.000 1.221 33 M CA -0.574 54.557 55.300 -0.281 0.000 0.818 33 M CB 1.653 34.159 32.600 -0.157 0.000 1.635 33 M HN -0.115 nan 8.290 nan 0.000 0.492 34 F N 0.810 120.784 119.950 0.040 0.000 2.397 34 F HA 0.520 5.047 4.527 -0.001 0.000 0.331 34 F C 1.579 177.377 175.800 -0.003 0.000 1.090 34 F CA 0.006 58.021 58.000 0.025 0.000 1.065 34 F CB 1.835 40.824 39.000 -0.017 0.000 1.184 34 F HN 0.777 nan 8.300 nan 0.000 0.499 35 S N 1.011 116.821 115.700 0.183 0.000 2.374 35 S HA -0.260 4.209 4.470 -0.001 0.000 0.227 35 S C 1.928 176.577 174.600 0.082 0.000 1.037 35 S CA 1.859 60.115 58.200 0.094 0.000 1.024 35 S CB -0.415 62.830 63.200 0.076 0.000 0.861 35 S HN 0.696 nan 8.310 nan 0.000 0.456 36 K N 1.260 121.720 120.400 0.100 0.000 2.515 36 K HA -0.002 4.318 4.320 -0.001 0.000 0.196 36 K C 1.256 177.894 176.600 0.062 0.000 1.038 36 K CA 1.168 57.490 56.287 0.059 0.000 0.967 36 K CB -0.147 32.371 32.500 0.030 0.000 0.780 36 K HN 0.368 nan 8.250 nan 0.000 0.483 37 E N 0.637 120.891 120.200 0.090 0.000 2.385 37 E HA 0.106 4.456 4.350 -0.001 0.000 0.194 37 E C 0.175 176.804 176.600 0.049 0.000 1.013 37 E CA 0.135 56.580 56.400 0.076 0.000 0.866 37 E CB 0.316 30.076 29.700 0.100 0.000 0.832 37 E HN 0.353 nan 8.360 nan 0.000 0.500 38 I N 1.709 122.302 120.570 0.038 0.000 2.410 38 I HA 0.214 4.384 4.170 -0.001 0.000 0.286 38 I C -1.155 174.969 176.117 0.012 0.000 1.009 38 I CA -0.679 60.635 61.300 0.022 0.000 1.111 38 I CB 0.789 38.798 38.000 0.015 0.000 1.262 38 I HN -0.147 nan 8.210 nan 0.000 0.443 39 N N 4.917 123.621 118.700 0.007 0.000 2.485 39 N HA 0.190 4.929 4.740 -0.001 0.000 0.280 39 N C -0.714 174.787 175.510 -0.014 0.000 1.205 39 N CA -0.559 52.492 53.050 0.001 0.000 0.959 39 N CB 1.055 39.546 38.487 0.006 0.000 1.206 39 N HN 0.557 nan 8.380 nan 0.000 0.545 40 E N 0.041 120.232 120.200 -0.014 0.000 2.558 40 E HA 0.129 4.478 4.350 -0.001 0.000 0.255 40 E C 0.756 177.335 176.600 -0.034 0.000 0.968 40 E CA 0.907 57.292 56.400 -0.025 0.000 0.939 40 E CB -0.384 29.309 29.700 -0.012 0.000 0.921 40 E HN 0.724 nan 8.360 nan 0.000 0.477 41 G N 4.175 112.934 108.800 -0.069 0.000 2.225 41 G HA2 -0.340 3.620 3.960 -0.001 0.000 0.267 41 G HA3 -0.340 3.620 3.960 -0.001 0.000 0.267 41 G C -0.112 174.765 174.900 -0.039 0.000 1.024 41 G CA 0.599 45.656 45.100 -0.071 0.000 0.784 41 G HN 0.556 nan 8.290 nan 0.000 0.507 42 E N 0.385 120.562 120.200 -0.039 0.000 2.795 42 E HA 0.292 4.642 4.350 -0.001 0.000 0.226 42 E C -2.537 174.066 176.600 0.005 0.000 1.088 42 E CA -1.907 54.493 56.400 0.000 0.000 0.812 42 E CB 1.416 31.122 29.700 0.010 0.000 1.328 42 E HN 0.215 nan 8.360 nan 0.000 0.410 43 P HA -0.081 nan 4.420 nan 0.000 0.265 43 P C -0.677 176.686 177.300 0.105 0.000 1.187 43 P CA 0.348 63.493 63.100 0.075 0.000 0.766 43 P CB 0.577 32.408 31.700 0.219 0.000 0.820 44 K N 1.350 121.819 120.400 0.115 0.000 2.371 44 K HA 0.511 4.830 4.320 -0.001 0.000 0.251 44 K C -0.464 176.214 176.600 0.130 0.000 0.934 44 K CA -0.625 55.726 56.287 0.106 0.000 0.798 44 K CB 1.317 33.862 32.500 0.075 0.000 1.204 44 K HN 0.466 nan 8.250 nan 0.000 0.427 45 T N 0.933 115.558 114.554 0.119 0.000 2.934 45 T HA 0.722 5.071 4.350 -0.001 0.000 0.283 45 T C -0.195 174.576 174.700 0.118 0.000 1.005 45 T CA -0.840 61.333 62.100 0.121 0.000 1.041 45 T CB 0.803 69.736 68.868 0.108 0.000 1.042 45 T HN 0.574 nan 8.240 nan 0.000 0.505 46 L N -1.858 119.437 121.223 0.120 0.000 2.866 46 L HA 0.715 5.054 4.340 -0.001 0.000 0.262 46 L C -1.394 175.539 176.870 0.105 0.000 0.986 46 L CA -1.303 53.623 54.840 0.144 0.000 0.925 46 L CB 1.997 44.158 42.059 0.170 0.000 1.484 46 L HN 0.835 nan 8.230 nan 0.000 0.414 47 K N 1.707 122.159 120.400 0.087 0.000 2.323 47 K HA 0.782 5.101 4.320 -0.001 0.000 0.259 47 K C -1.972 174.624 176.600 -0.006 0.000 0.947 47 K CA -0.703 55.596 56.287 0.020 0.000 0.819 47 K CB 1.888 34.378 32.500 -0.017 0.000 1.109 47 K HN 0.737 nan 8.250 nan 0.000 0.429 48 L N 6.038 127.230 121.223 -0.053 0.000 2.409 48 L HA 0.367 4.707 4.340 -0.001 0.000 0.272 48 L C -0.691 176.049 176.870 -0.217 0.000 0.980 48 L CA -0.293 54.464 54.840 -0.137 0.000 0.826 48 L CB 1.339 43.307 42.059 -0.152 0.000 1.268 48 L HN 0.835 nan 8.230 nan 0.000 0.407 49 L N 5.778 126.831 121.223 -0.283 0.000 3.839 49 L HA -0.149 4.190 4.340 -0.001 0.000 0.416 49 L C 1.208 177.986 176.870 -0.154 0.000 1.195 49 L CA 1.568 56.241 54.840 -0.277 0.000 0.946 49 L CB -1.837 40.017 42.059 -0.342 0.000 1.891 49 L HN 1.149 nan 8.230 nan 0.000 0.963 50 G N -2.033 106.701 108.800 -0.110 0.000 2.179 50 G HA2 -0.287 3.672 3.960 -0.001 0.000 0.260 50 G HA3 -0.287 3.672 3.960 -0.001 0.000 0.260 50 G C 0.288 175.171 174.900 -0.028 0.000 0.977 50 G CA 0.415 45.482 45.100 -0.054 0.000 0.641 50 G HN 0.519 nan 8.290 nan 0.000 0.533 51 E N 0.909 121.085 120.200 -0.040 0.000 2.175 51 E HA 0.346 4.695 4.350 -0.001 0.000 0.278 51 E C -0.404 176.206 176.600 0.017 0.000 0.969 51 E CA -0.857 55.545 56.400 0.003 0.000 0.796 51 E CB 0.685 30.394 29.700 0.014 0.000 1.104 51 E HN 0.204 nan 8.360 nan 0.000 0.395 52 N N 3.259 121.983 118.700 0.040 0.000 2.470 52 N HA 0.240 4.980 4.740 -0.001 0.000 0.268 52 N C -0.664 174.893 175.510 0.078 0.000 1.136 52 N CA 0.204 53.286 53.050 0.054 0.000 0.961 52 N CB 0.737 39.257 38.487 0.054 0.000 1.067 52 N HN 0.327 nan 8.380 nan 0.000 0.468 53 L N 1.604 122.883 121.223 0.092 0.000 2.333 53 L HA 0.601 4.940 4.340 -0.001 0.000 0.263 53 L C -0.400 176.560 176.870 0.149 0.000 1.014 53 L CA -0.839 54.077 54.840 0.128 0.000 0.820 53 L CB 2.073 44.212 42.059 0.132 0.000 1.352 53 L HN 0.172 nan 8.230 nan 0.000 0.421 54 L N 1.738 123.078 121.223 0.196 0.000 2.385 54 L HA 0.673 5.013 4.340 -0.001 0.000 0.273 54 L C -1.177 175.919 176.870 0.376 0.000 0.990 54 L CA -0.718 54.286 54.840 0.274 0.000 0.821 54 L CB 2.448 44.687 42.059 0.299 0.000 1.279 54 L HN 0.266 nan 8.230 nan 0.000 0.412 55 V N 2.786 122.880 119.914 0.299 0.000 2.604 55 V HA 0.572 4.692 4.120 -0.001 0.000 0.305 55 V C -0.646 175.499 176.094 0.084 0.000 1.043 55 V CA -0.704 61.735 62.300 0.231 0.000 0.888 55 V CB 2.022 33.923 31.823 0.131 0.000 0.995 55 V HN 0.721 nan 8.190 nan 0.000 0.429 56 N N 2.656 121.293 118.700 -0.106 0.000 2.357 56 N HA 0.510 5.249 4.740 -0.001 0.000 0.284 56 N C -1.135 174.253 175.510 -0.203 0.000 1.236 56 N CA -0.843 51.981 53.050 -0.377 0.000 0.774 56 N CB 2.727 40.457 38.487 -1.263 0.000 1.534 56 N HN 0.684 nan 8.380 nan 0.000 0.478 57 R N 2.846 123.249 120.500 -0.162 0.000 2.360 57 R HA 0.561 4.900 4.340 -0.001 0.000 0.318 57 R C -1.052 175.213 176.300 -0.059 0.000 0.950 57 R CA -0.414 55.652 56.100 -0.057 0.000 0.837 57 R CB 0.331 30.609 30.300 -0.037 0.000 1.165 57 R HN 0.596 nan 8.270 nan 0.000 0.458 58 I N 4.325 124.924 120.570 0.048 0.000 2.447 58 I HA 0.185 4.355 4.170 -0.001 0.000 0.287 58 I C -0.456 175.724 176.117 0.104 0.000 1.023 58 I CA -0.668 60.649 61.300 0.029 0.000 1.083 58 I CB 2.039 40.004 38.000 -0.058 0.000 1.245 58 I HN 0.728 nan 8.210 nan 0.000 0.434 59 D N 5.188 125.616 120.400 0.047 0.000 2.772 59 D HA -0.189 4.450 4.640 -0.001 0.000 0.233 59 D C 1.170 177.498 176.300 0.045 0.000 1.143 59 D CA 1.669 55.698 54.000 0.049 0.000 0.700 59 D CB -0.809 40.032 40.800 0.068 0.000 1.076 59 D HN 1.173 nan 8.370 nan 0.000 0.430 60 G N -0.271 108.546 108.800 0.029 0.000 2.267 60 G HA2 -0.385 3.574 3.960 -0.001 0.000 0.257 60 G HA3 -0.385 3.574 3.960 -0.001 0.000 0.257 60 G C 0.393 175.293 174.900 -0.001 0.000 0.998 60 G CA 0.925 46.032 45.100 0.012 0.000 0.620 60 G HN 0.625 nan 8.290 nan 0.000 0.529 61 K N 0.604 121.011 120.400 0.011 0.000 2.130 61 K HA 0.700 5.020 4.320 -0.001 0.000 0.268 61 K C 0.391 176.893 176.600 -0.164 0.000 0.983 61 K CA -0.881 55.354 56.287 -0.086 0.000 0.893 61 K CB 0.503 32.936 32.500 -0.111 0.000 1.066 61 K HN 0.180 nan 8.250 nan 0.000 0.450 62 L N 4.299 125.372 121.223 -0.250 0.000 2.334 62 L HA 0.349 4.688 4.340 -0.001 0.000 0.277 62 L C -0.897 175.728 176.870 -0.408 0.000 1.075 62 L CA -0.709 54.016 54.840 -0.193 0.000 0.804 62 L CB 0.509 42.527 42.059 -0.069 0.000 1.174 62 L HN 0.637 nan 8.230 nan 0.000 0.438 63 Y N 1.099 121.439 120.300 0.067 0.000 2.477 63 Y HA 0.431 4.980 4.550 -0.001 0.000 0.347 63 Y C -0.306 175.769 175.900 0.291 0.000 0.981 63 Y CA -0.632 57.582 58.100 0.191 0.000 1.033 63 Y CB 2.118 40.728 38.460 0.251 0.000 1.245 63 Y HN 0.486 nan 8.280 nan 0.000 0.455 64 C N 5.430 125.000 119.300 0.450 0.000 2.396 64 C HA 0.851 5.310 4.460 -0.001 0.000 0.321 64 C C -1.233 173.955 174.990 0.331 0.000 1.233 64 C CA -0.658 58.599 59.018 0.398 0.000 1.440 64 C CB -0.788 27.140 27.740 0.313 0.000 2.110 64 C HN 0.833 nan 8.230 nan 0.000 0.473 65 L N 4.523 125.909 121.223 0.272 0.000 2.341 65 L HA 0.556 4.895 4.340 -0.001 0.000 0.267 65 L C -0.231 176.671 176.870 0.053 0.000 1.009 65 L CA -0.698 54.168 54.840 0.044 0.000 0.819 65 L CB 1.772 43.701 42.059 -0.216 0.000 1.323 65 L HN 0.652 nan 8.230 nan 0.000 0.425 66 K N 0.943 121.332 120.400 -0.018 0.000 2.368 66 K HA -0.007 4.313 4.320 -0.001 0.000 0.282 66 K C -0.186 176.395 176.600 -0.031 0.000 1.035 66 K CA -0.282 56.024 56.287 0.031 0.000 0.973 66 K CB 0.626 33.127 32.500 0.001 0.000 0.957 66 K HN 0.430 nan 8.250 nan 0.000 0.474 67 D N 4.532 124.949 120.400 0.028 0.000 2.801 67 D HA 0.054 4.693 4.640 -0.001 0.000 0.232 67 D C -0.963 175.347 176.300 0.016 0.000 1.128 67 D CA 0.146 54.163 54.000 0.027 0.000 1.003 67 D CB -0.255 40.592 40.800 0.078 0.000 1.110 67 D HN 0.476 nan 8.370 nan 0.000 0.477 68 R N 2.098 122.574 120.500 -0.039 0.000 2.745 68 R HA 0.195 4.535 4.340 -0.001 0.000 0.290 68 R C -1.291 174.952 176.300 -0.094 0.000 1.260 68 R CA -0.669 55.411 56.100 -0.034 0.000 1.045 68 R CB 0.194 30.485 30.300 -0.016 0.000 1.257 68 R HN 0.240 nan 8.270 nan 0.000 0.400 69 C N 5.200 124.455 119.300 -0.076 0.000 2.634 69 C HA 0.120 4.580 4.460 -0.001 0.000 0.417 69 C C 2.055 176.999 174.990 -0.077 0.000 1.334 69 C CA -0.244 58.729 59.018 -0.075 0.000 1.829 69 C CB -0.381 27.314 27.740 -0.074 0.000 2.665 69 C HN 0.979 nan 8.230 nan 0.000 0.614 70 L N 3.927 125.153 121.223 0.005 0.000 2.131 70 L HA -0.100 4.240 4.340 -0.001 0.000 0.210 70 L C 2.470 179.269 176.870 -0.118 0.000 1.092 70 L CA 1.514 56.373 54.840 0.032 0.000 0.759 70 L CB -0.913 41.318 42.059 0.286 0.000 0.903 70 L HN 0.867 nan 8.230 nan 0.000 0.435 71 H N 0.695 119.384 119.070 -0.634 0.000 2.393 71 H HA -0.074 4.482 4.556 -0.001 0.000 0.300 71 H C 1.242 176.295 175.328 -0.459 0.000 1.043 71 H CA 1.093 56.588 56.048 -0.920 0.000 1.205 71 H CB 0.407 29.199 29.762 -1.616 0.000 1.411 71 H HN 0.053 nan 8.280 nan 0.000 0.560 72 R N -0.120 120.060 120.500 -0.532 0.000 2.507 72 R HA 0.146 4.486 4.340 -0.001 0.000 0.298 72 R C 0.816 177.025 176.300 -0.153 0.000 0.999 72 R CA 0.482 56.348 56.100 -0.390 0.000 1.082 72 R CB 0.422 30.470 30.300 -0.419 0.000 1.246 72 R HN 0.735 nan 8.270 nan 0.000 0.553 73 G N 1.289 110.015 108.800 -0.123 0.000 2.179 73 G HA2 -0.305 3.654 3.960 -0.001 0.000 0.257 73 G HA3 -0.305 3.654 3.960 -0.001 0.000 0.257 73 G C 0.420 175.323 174.900 0.004 0.000 1.010 73 G CA 0.612 45.682 45.100 -0.050 0.000 0.736 73 G HN 0.300 nan 8.290 nan 0.000 0.513 74 V N -2.985 116.942 119.914 0.022 0.000 2.953 74 V HA 0.672 4.791 4.120 -0.001 0.000 0.304 74 V C 0.561 176.733 176.094 0.130 0.000 1.073 74 V CA -0.892 61.481 62.300 0.122 0.000 1.064 74 V CB 1.310 33.255 31.823 0.204 0.000 1.047 74 V HN 0.349 nan 8.190 nan 0.000 0.478 75 Q N 1.479 121.401 119.800 0.203 0.000 2.304 75 Q HA 0.381 4.721 4.340 -0.001 0.000 0.260 75 Q C 0.846 177.038 176.000 0.320 0.000 0.965 75 Q CA -0.280 55.635 55.803 0.185 0.000 0.898 75 Q CB 1.555 30.383 28.738 0.149 0.000 1.196 75 Q HN 0.759 nan 8.270 nan 0.000 0.402 76 L N 1.381 122.737 121.223 0.220 0.000 2.131 76 L HA -0.202 4.137 4.340 -0.001 0.000 0.210 76 L C 2.224 179.314 176.870 0.367 0.000 1.092 76 L CA 1.266 56.276 54.840 0.283 0.000 0.759 76 L CB -0.422 41.717 42.059 0.134 0.000 0.903 76 L HN 0.686 nan 8.230 nan 0.000 0.435 77 S N -1.095 114.750 115.700 0.241 0.000 2.507 77 S HA -0.082 4.388 4.470 -0.001 0.000 0.235 77 S C 1.828 176.489 174.600 0.101 0.000 0.988 77 S CA 0.568 58.873 58.200 0.175 0.000 0.944 77 S CB -0.570 62.712 63.200 0.137 0.000 0.762 77 S HN 0.183 nan 8.310 nan 0.000 0.526 78 V N 1.095 121.064 119.914 0.091 0.000 2.469 78 V HA 0.019 4.139 4.120 -0.001 0.000 0.251 78 V C 1.269 177.174 176.094 -0.315 0.000 1.064 78 V CA 1.755 63.959 62.300 -0.160 0.000 1.066 78 V CB -0.698 30.932 31.823 -0.321 0.000 0.667 78 V HN 0.642 nan 8.190 nan 0.000 0.461 79 K N 0.040 120.282 120.400 -0.262 0.000 2.793 79 K HA 0.325 4.644 4.320 -0.001 0.000 0.269 79 K C -1.232 175.461 176.600 0.154 0.000 1.124 79 K CA -0.334 55.861 56.287 -0.154 0.000 1.074 79 K CB 1.563 33.839 32.500 -0.373 0.000 1.322 79 K HN 0.018 nan 8.250 nan 0.000 0.532 80 V N 3.144 123.147 119.914 0.148 0.000 2.655 80 V HA 0.087 4.206 4.120 -0.001 0.000 0.300 80 V C 0.104 176.315 176.094 0.195 0.000 1.044 80 V CA 0.409 62.833 62.300 0.207 0.000 1.095 80 V CB 1.053 32.989 31.823 0.188 0.000 0.952 80 V HN 0.698 nan 8.190 nan 0.000 0.485 81 E N 3.162 123.495 120.200 0.221 0.000 2.580 81 E HA 0.281 4.630 4.350 -0.001 0.000 0.248 81 E C -1.404 175.312 176.600 0.194 0.000 1.018 81 E CA -0.406 56.106 56.400 0.188 0.000 0.775 81 E CB 1.353 31.165 29.700 0.188 0.000 1.378 81 E HN 0.667 nan 8.360 nan 0.000 0.401 82 C N 3.336 122.755 119.300 0.197 0.000 2.168 82 C HA 0.199 4.658 4.460 -0.001 0.000 0.333 82 C C 1.514 176.597 174.990 0.154 0.000 1.106 82 C CA -0.507 58.647 59.018 0.227 0.000 1.574 82 C CB -0.603 27.292 27.740 0.259 0.000 2.055 82 C HN 0.667 nan 8.230 nan 0.000 0.473 83 K N 1.000 121.481 120.400 0.134 0.000 2.365 83 K HA 0.022 4.342 4.320 -0.001 0.000 0.197 83 K C 0.935 177.584 176.600 0.081 0.000 1.042 83 K CA 0.691 57.035 56.287 0.095 0.000 0.987 83 K CB 0.111 32.659 32.500 0.080 0.000 0.779 83 K HN 0.769 nan 8.250 nan 0.000 0.484 84 T N -2.793 111.819 114.554 0.097 0.000 2.896 84 T HA 0.249 4.598 4.350 -0.001 0.000 0.297 84 T C 0.536 175.293 174.700 0.095 0.000 1.108 84 T CA -1.034 61.112 62.100 0.077 0.000 1.004 84 T CB 2.538 71.443 68.868 0.062 0.000 1.159 84 T HN -0.102 nan 8.240 nan 0.000 0.499 85 K N 0.758 121.196 120.400 0.062 0.000 2.160 85 K HA -0.127 4.192 4.320 -0.001 0.000 0.206 85 K C 1.810 178.441 176.600 0.052 0.000 1.047 85 K CA 1.961 58.273 56.287 0.041 0.000 0.930 85 K CB -0.340 32.169 32.500 0.016 0.000 0.720 85 K HN 0.710 nan 8.250 nan 0.000 0.450 86 S N -0.789 114.963 115.700 0.086 0.000 2.577 86 S HA 0.040 4.510 4.470 -0.001 0.000 0.219 86 S C 0.307 175.080 174.600 0.289 0.000 0.962 86 S CA -0.085 58.186 58.200 0.119 0.000 0.921 86 S CB 0.122 63.347 63.200 0.043 0.000 0.789 86 S HN 0.346 nan 8.310 nan 0.000 0.497 87 T N -1.011 113.739 114.554 0.327 0.000 2.838 87 T HA 0.748 5.097 4.350 -0.001 0.000 0.292 87 T C -0.966 173.910 174.700 0.293 0.000 1.113 87 T CA -0.936 61.309 62.100 0.242 0.000 1.008 87 T CB 1.608 70.534 68.868 0.098 0.000 1.259 87 T HN 0.321 nan 8.240 nan 0.000 0.520 88 I N 0.560 121.162 120.570 0.053 0.000 2.569 88 I HA 0.553 4.722 4.170 -0.001 0.000 0.290 88 I C -1.293 174.882 176.117 0.097 0.000 1.088 88 I CA -0.472 60.889 61.300 0.102 0.000 1.047 88 I CB 2.184 40.122 38.000 -0.104 0.000 1.237 88 I HN 0.821 nan 8.210 nan 0.000 0.421 89 T N 6.578 121.209 114.554 0.129 0.000 2.779 89 T HA 0.198 4.547 4.350 -0.001 0.000 0.280 89 T C -0.453 174.329 174.700 0.137 0.000 0.987 89 T CA -0.207 61.957 62.100 0.106 0.000 0.966 89 T CB 0.928 69.850 68.868 0.090 0.000 0.933 89 T HN 0.686 nan 8.240 nan 0.000 0.442 90 C N 6.343 125.711 119.300 0.114 0.000 2.642 90 C HA 0.117 4.576 4.460 -0.001 0.000 0.420 90 C C 2.062 177.029 174.990 -0.039 0.000 1.349 90 C CA -0.652 58.366 59.018 0.000 0.000 1.821 90 C CB -0.772 26.934 27.740 -0.056 0.000 2.637 90 C HN 1.048 nan 8.230 nan 0.000 0.605 91 W N 4.941 126.311 121.300 0.118 0.000 2.699 91 W HA -0.044 4.615 4.660 -0.001 0.000 0.249 91 W C 1.291 177.866 176.519 0.092 0.000 1.280 91 W CA 0.265 57.658 57.345 0.080 0.000 1.345 91 W CB -1.127 28.352 29.460 0.032 0.000 1.128 91 W HN 0.822 nan 8.180 nan 0.000 0.642 92 Y N 2.109 121.936 120.300 -0.790 0.000 2.159 92 Y HA -0.047 4.502 4.550 -0.001 0.000 0.285 92 Y C 1.513 177.070 175.900 -0.571 0.000 1.106 92 Y CA 1.547 59.171 58.100 -0.792 0.000 1.095 92 Y CB -0.955 36.771 38.460 -1.223 0.000 1.015 92 Y HN -0.042 nan 8.280 nan 0.000 0.491 93 H N -0.769 118.272 119.070 -0.048 0.000 2.581 93 H HA 0.530 5.085 4.556 -0.001 0.000 0.275 93 H C 0.909 176.296 175.328 0.099 0.000 1.126 93 H CA 0.322 56.366 56.048 -0.007 0.000 1.097 93 H CB 0.216 29.922 29.762 -0.094 0.000 1.626 93 H HN 0.332 nan 8.280 nan 0.000 0.565 94 A N -0.405 122.500 122.820 0.142 0.000 2.860 94 A HA -0.230 4.089 4.320 -0.001 0.000 0.267 94 A C -0.254 177.427 177.584 0.163 0.000 1.421 94 A CA 0.300 52.416 52.037 0.132 0.000 0.831 94 A CB -2.471 16.588 19.000 0.098 0.000 1.041 94 A HN 0.423 nan 8.150 nan 0.000 0.623 95 W N 0.272 121.476 121.300 -0.160 0.000 2.251 95 W HA 0.475 5.134 4.660 -0.001 0.000 0.327 95 W C 0.683 176.920 176.519 -0.470 0.000 1.361 95 W CA 1.063 58.204 57.345 -0.339 0.000 1.234 95 W CB 0.303 29.550 29.460 -0.356 0.000 1.212 95 W HN 0.315 nan 8.180 nan 0.000 0.557 96 T N 4.540 118.870 114.554 -0.373 0.000 2.807 96 T HA 0.507 4.857 4.350 -0.001 0.000 0.279 96 T C -1.174 173.228 174.700 -0.497 0.000 0.993 96 T CA -0.453 61.449 62.100 -0.329 0.000 0.970 96 T CB 0.729 69.511 68.868 -0.142 0.000 0.950 96 T HN 0.046 nan 8.240 nan 0.000 0.441 97 Y N 0.772 121.030 120.300 -0.070 0.000 2.524 97 Y HA 0.555 5.104 4.550 -0.001 0.000 0.344 97 Y C 0.763 176.563 175.900 -0.165 0.000 1.012 97 Y CA -1.429 56.599 58.100 -0.119 0.000 1.068 97 Y CB 1.391 39.752 38.460 -0.165 0.000 1.249 97 Y HN 0.294 nan 8.280 nan 0.000 0.468 98 R N 1.014 121.540 120.500 0.043 0.000 2.308 98 R HA 0.063 4.402 4.340 -0.001 0.000 0.305 98 R C -0.219 176.074 176.300 -0.012 0.000 1.053 98 R CA -0.315 55.795 56.100 0.018 0.000 0.957 98 R CB 0.714 31.032 30.300 0.030 0.000 1.022 98 R HN 0.897 nan 8.270 nan 0.000 0.461 99 W N 1.429 122.697 121.300 -0.054 0.000 2.402 99 W HA -0.137 4.523 4.660 -0.001 0.000 0.286 99 W C 2.101 178.551 176.519 -0.115 0.000 1.221 99 W CA 0.860 58.148 57.345 -0.095 0.000 1.257 99 W CB 0.076 29.398 29.460 -0.231 0.000 1.120 99 W HN 0.719 nan 8.180 nan 0.000 0.551 100 E N 0.724 120.939 120.200 0.025 0.000 2.051 100 E HA -0.253 4.097 4.350 -0.001 0.000 0.192 100 E C 1.084 177.782 176.600 0.163 0.000 0.991 100 E CA 1.899 58.346 56.400 0.077 0.000 0.799 100 E CB -0.109 29.610 29.700 0.031 0.000 0.748 100 E HN 0.317 nan 8.360 nan 0.000 0.449 101 D N -2.811 117.647 120.400 0.096 0.000 2.525 101 D HA 0.154 4.793 4.640 -0.001 0.000 0.231 101 D C 1.060 177.384 176.300 0.039 0.000 1.216 101 D CA 0.513 54.557 54.000 0.073 0.000 0.813 101 D CB 0.396 41.229 40.800 0.055 0.000 1.108 101 D HN 0.318 nan 8.370 nan 0.000 0.524 102 G N 0.358 109.176 108.800 0.030 0.000 2.189 102 G HA2 -0.302 3.657 3.960 -0.001 0.000 0.267 102 G HA3 -0.302 3.657 3.960 -0.001 0.000 0.267 102 G C 0.359 175.310 174.900 0.085 0.000 0.975 102 G CA 0.420 45.518 45.100 -0.002 0.000 0.644 102 G HN 0.437 nan 8.290 nan 0.000 0.537 103 V N 1.253 121.211 119.914 0.073 0.000 2.673 103 V HA 0.259 4.379 4.120 -0.001 0.000 0.303 103 V C 1.133 177.285 176.094 0.097 0.000 1.046 103 V CA 0.153 62.498 62.300 0.075 0.000 1.126 103 V CB 1.428 33.265 31.823 0.024 0.000 0.934 103 V HN 0.490 nan 8.190 nan 0.000 0.487 104 L N 7.166 128.430 121.223 0.067 0.000 2.454 104 L HA 0.168 4.507 4.340 -0.001 0.000 0.284 104 L C 1.071 177.836 176.870 -0.176 0.000 1.139 104 L CA 0.285 55.049 54.840 -0.126 0.000 0.911 104 L CB 0.017 41.976 42.059 -0.166 0.000 1.262 104 L HN 0.950 nan 8.230 nan 0.000 0.453 105 C N 1.143 120.342 119.300 -0.169 0.000 2.634 105 C HA 0.453 4.912 4.460 -0.001 0.000 0.268 105 C C 0.321 175.213 174.990 -0.163 0.000 1.322 105 C CA -0.420 58.518 59.018 -0.133 0.000 1.737 105 C CB -0.615 27.079 27.740 -0.077 0.000 1.976 105 C HN 0.759 nan 8.230 nan 0.000 0.547 106 D N -0.339 119.928 120.400 -0.221 0.000 2.623 106 D HA 0.481 5.120 4.640 -0.001 0.000 0.241 106 D C -1.431 174.704 176.300 -0.276 0.000 1.241 106 D CA -0.209 53.666 54.000 -0.207 0.000 0.788 106 D CB 1.919 42.641 40.800 -0.129 0.000 1.413 106 D HN 0.222 nan 8.370 nan 0.000 0.429 107 I N 2.494 122.914 120.570 -0.250 0.000 2.560 107 I HA 0.054 4.224 4.170 -0.001 0.000 0.278 107 I C 0.882 176.926 176.117 -0.122 0.000 1.089 107 I CA -0.457 60.693 61.300 -0.250 0.000 1.086 107 I CB 1.814 39.546 38.000 -0.447 0.000 1.202 107 I HN 0.162 nan 8.210 nan 0.000 0.471 108 L N 3.608 124.799 121.223 -0.053 0.000 2.129 108 L HA -0.184 4.155 4.340 -0.001 0.000 0.212 108 L C 2.618 179.485 176.870 -0.005 0.000 1.087 108 L CA 2.305 57.134 54.840 -0.019 0.000 0.757 108 L CB -0.916 41.151 42.059 0.013 0.000 0.896 108 L HN 0.746 nan 8.230 nan 0.000 0.434 109 T N -4.553 110.010 114.554 0.016 0.000 3.113 109 T HA -0.021 4.328 4.350 -0.001 0.000 0.256 109 T C 0.871 175.568 174.700 -0.005 0.000 1.131 109 T CA 0.404 62.522 62.100 0.030 0.000 1.074 109 T CB -0.429 68.491 68.868 0.086 0.000 0.944 109 T HN 0.431 nan 8.240 nan 0.000 0.516 110 N N 0.970 119.640 118.700 -0.051 0.000 2.946 110 N HA 0.169 4.908 4.740 -0.001 0.000 0.213 110 N C -2.457 172.983 175.510 -0.117 0.000 1.440 110 N CA -1.168 51.835 53.050 -0.078 0.000 0.745 110 N CB 1.420 39.852 38.487 -0.092 0.000 1.471 110 N HN -0.089 nan 8.380 nan 0.000 0.569 111 P HA -0.150 nan 4.420 nan 0.000 0.220 111 P C 0.942 178.177 177.300 -0.109 0.000 1.144 111 P CA 1.459 64.499 63.100 -0.100 0.000 0.800 111 P CB 0.027 31.687 31.700 -0.067 0.000 0.772 112 T N -4.770 109.724 114.554 -0.100 0.000 3.145 112 T HA 0.159 4.508 4.350 -0.001 0.000 0.255 112 T C 0.757 175.386 174.700 -0.118 0.000 1.039 112 T CA -0.396 61.646 62.100 -0.096 0.000 0.928 112 T CB -0.723 68.103 68.868 -0.070 0.000 1.029 112 T HN -0.022 nan 8.240 nan 0.000 0.554 113 S N 0.777 116.381 115.700 -0.160 0.000 2.552 113 S HA 0.409 4.879 4.470 -0.001 0.000 0.289 113 S C 1.657 176.143 174.600 -0.189 0.000 1.304 113 S CA 0.022 58.106 58.200 -0.193 0.000 1.063 113 S CB 0.235 63.256 63.200 -0.297 0.000 0.848 113 S HN 0.612 nan 8.310 nan 0.000 0.499 114 A N 4.640 127.367 122.820 -0.156 0.000 2.172 114 A HA -0.012 4.307 4.320 -0.001 0.000 0.216 114 A C 2.083 179.569 177.584 -0.163 0.000 1.154 114 A CA 0.679 52.636 52.037 -0.133 0.000 0.701 114 A CB -0.281 18.661 19.000 -0.095 0.000 0.789 114 A HN 0.860 nan 8.150 nan 0.000 0.465 115 Q N -0.322 119.334 119.800 -0.240 0.000 2.311 115 Q HA 0.100 4.440 4.340 -0.001 0.000 0.203 115 Q C 0.404 176.217 176.000 -0.311 0.000 0.954 115 Q CA 0.282 55.910 55.803 -0.292 0.000 0.885 115 Q CB -0.198 28.256 28.738 -0.472 0.000 0.963 115 Q HN 0.695 nan 8.270 nan 0.000 0.471 116 I N 1.027 121.405 120.570 -0.320 0.000 2.741 116 I HA -0.103 4.067 4.170 -0.001 0.000 0.288 116 I C 1.303 177.314 176.117 -0.178 0.000 1.192 116 I CA 1.040 62.174 61.300 -0.276 0.000 1.426 116 I CB 0.188 38.040 38.000 -0.246 0.000 1.367 116 I HN 0.385 nan 8.210 nan 0.000 0.563 117 G N 4.972 113.683 108.800 -0.148 0.000 2.189 117 G HA2 -0.341 3.618 3.960 -0.001 0.000 0.267 117 G HA3 -0.341 3.618 3.960 -0.001 0.000 0.267 117 G C 1.030 175.886 174.900 -0.074 0.000 0.975 117 G CA 0.564 45.609 45.100 -0.092 0.000 0.644 117 G HN 0.642 nan 8.290 nan 0.000 0.537 118 R N -0.116 120.330 120.500 -0.090 0.000 2.508 118 R HA 0.357 4.696 4.340 -0.001 0.000 0.300 118 R C 0.511 176.789 176.300 -0.037 0.000 0.970 118 R CA 0.328 56.390 56.100 -0.063 0.000 1.102 118 R CB 0.211 30.465 30.300 -0.077 0.000 1.246 118 R HN 0.398 nan 8.270 nan 0.000 0.539 119 Q N -0.178 119.606 119.800 -0.026 0.000 2.495 119 Q HA 0.393 4.732 4.340 -0.001 0.000 0.287 119 Q C -1.512 174.529 176.000 0.068 0.000 1.078 119 Q CA -0.753 55.072 55.803 0.037 0.000 0.793 119 Q CB 2.555 31.343 28.738 0.084 0.000 1.459 119 Q HN 0.039 nan 8.270 nan 0.000 0.422 120 K N 1.320 121.771 120.400 0.086 0.000 2.553 120 K HA 0.360 4.679 4.320 -0.001 0.000 0.250 120 K C -1.422 175.198 176.600 0.032 0.000 0.953 120 K CA -0.687 55.642 56.287 0.070 0.000 0.800 120 K CB 1.691 34.204 32.500 0.022 0.000 1.243 120 K HN 0.463 nan 8.250 nan 0.000 0.435 121 L N 3.587 124.798 121.223 -0.020 0.000 2.349 121 L HA 0.328 4.667 4.340 -0.001 0.000 0.275 121 L C -0.249 176.517 176.870 -0.172 0.000 1.115 121 L CA 0.042 54.765 54.840 -0.197 0.000 0.820 121 L CB 0.697 42.420 42.059 -0.559 0.000 1.135 121 L HN 0.556 nan 8.230 nan 0.000 0.445 122 K N 2.581 122.872 120.400 -0.182 0.000 2.484 122 K HA 0.202 4.521 4.320 -0.001 0.000 0.280 122 K C -0.476 175.938 176.600 -0.309 0.000 1.013 122 K CA 0.634 56.768 56.287 -0.255 0.000 1.029 122 K CB 0.118 32.451 32.500 -0.279 0.000 0.902 122 K HN 0.833 nan 8.250 nan 0.000 0.481 123 T N 1.242 115.588 114.554 -0.346 0.000 2.908 123 T HA 0.573 4.922 4.350 -0.001 0.000 0.290 123 T C -1.071 173.401 174.700 -0.380 0.000 1.034 123 T CA -0.754 61.213 62.100 -0.222 0.000 1.010 123 T CB 0.698 69.547 68.868 -0.031 0.000 1.068 123 T HN 0.332 nan 8.240 nan 0.000 0.481 124 Y N 0.492 120.843 120.300 0.086 0.000 2.477 124 Y HA 0.553 5.102 4.550 -0.001 0.000 0.347 124 Y C -2.545 173.413 175.900 0.096 0.000 0.981 124 Y CA -2.548 55.594 58.100 0.071 0.000 1.033 124 Y CB 1.974 40.457 38.460 0.039 0.000 1.245 124 Y HN 0.524 nan 8.280 nan 0.000 0.455 125 P HA 0.200 nan 4.420 nan 0.000 0.269 125 P C -1.186 176.275 177.300 0.268 0.000 1.209 125 P CA -0.025 63.188 63.100 0.187 0.000 0.776 125 P CB 0.721 32.455 31.700 0.058 0.000 0.876 126 V N 3.107 123.199 119.914 0.298 0.000 2.760 126 V HA 0.495 4.614 4.120 -0.001 0.000 0.309 126 V C -0.380 175.883 176.094 0.282 0.000 1.077 126 V CA -0.485 62.008 62.300 0.321 0.000 0.910 126 V CB 1.805 33.729 31.823 0.168 0.000 1.008 126 V HN 0.487 nan 8.190 nan 0.000 0.424 127 Q N 2.269 122.245 119.800 0.294 0.000 2.331 127 Q HA 0.513 4.852 4.340 -0.001 0.000 0.272 127 Q C -1.329 174.713 176.000 0.071 0.000 1.062 127 Q CA -0.632 55.214 55.803 0.071 0.000 0.806 127 Q CB 2.861 31.488 28.738 -0.186 0.000 1.312 127 Q HN 0.826 nan 8.270 nan 0.000 0.431 128 E N 1.109 121.322 120.200 0.022 0.000 2.175 128 E HA 0.708 5.058 4.350 -0.001 0.000 0.278 128 E C -1.370 175.246 176.600 0.026 0.000 0.969 128 E CA -0.564 55.868 56.400 0.054 0.000 0.796 128 E CB 1.867 31.580 29.700 0.022 0.000 1.104 128 E HN 0.562 nan 8.360 nan 0.000 0.395 129 A N 3.069 125.953 122.820 0.106 0.000 2.517 129 A HA 0.396 4.715 4.320 -0.001 0.000 0.297 129 A C -0.546 177.102 177.584 0.106 0.000 1.050 129 A CA -0.817 51.242 52.037 0.037 0.000 0.694 129 A CB 0.966 19.919 19.000 -0.078 0.000 1.277 129 A HN 0.483 nan 8.150 nan 0.000 0.400 130 K N 0.815 121.201 120.400 -0.023 0.000 3.016 130 K HA -0.222 4.097 4.320 -0.001 0.000 0.262 130 K C 0.997 177.641 176.600 0.074 0.000 1.043 130 K CA 1.693 57.944 56.287 -0.060 0.000 0.761 130 K CB -1.963 30.365 32.500 -0.287 0.000 1.230 130 K HN 2.596 nan 8.250 nan 0.000 0.485 131 G N -1.519 107.335 108.800 0.089 0.000 2.155 131 G HA2 -0.377 3.582 3.960 -0.001 0.000 0.257 131 G HA3 -0.377 3.582 3.960 -0.001 0.000 0.257 131 G C 0.344 175.394 174.900 0.251 0.000 0.983 131 G CA 0.425 45.609 45.100 0.140 0.000 0.676 131 G HN 0.461 nan 8.290 nan 0.000 0.528 132 C N -0.223 119.201 119.300 0.206 0.000 2.493 132 C HA 0.719 5.178 4.460 -0.001 0.000 0.326 132 C C 0.642 175.578 174.990 -0.090 0.000 1.200 132 C CA -0.932 58.113 59.018 0.045 0.000 1.739 132 C CB 1.810 29.540 27.740 -0.016 0.000 2.300 132 C HN 0.357 nan 8.230 nan 0.000 0.500 133 V N 2.945 122.675 119.914 -0.307 0.000 2.350 133 V HA 0.409 4.528 4.120 -0.001 0.000 0.276 133 V C -0.591 175.249 176.094 -0.422 0.000 1.028 133 V CA 0.003 62.174 62.300 -0.214 0.000 0.860 133 V CB 0.260 31.991 31.823 -0.153 0.000 0.990 133 V HN 0.669 nan 8.190 nan 0.000 0.453 134 F N 4.991 124.863 119.950 -0.131 0.000 2.443 134 F HA 0.652 5.178 4.527 -0.001 0.000 0.335 134 F C 0.200 176.146 175.800 0.243 0.000 1.104 134 F CA -0.644 57.334 58.000 -0.037 0.000 1.013 134 F CB 1.594 40.558 39.000 -0.060 0.000 1.136 134 F HN 0.239 nan 8.300 nan 0.000 0.470 135 I N 2.923 123.735 120.570 0.403 0.000 2.433 135 I HA 0.176 4.346 4.170 -0.001 0.000 0.292 135 I C -1.259 174.992 176.117 0.224 0.000 1.001 135 I CA -1.096 60.388 61.300 0.307 0.000 1.119 135 I CB 1.880 39.942 38.000 0.103 0.000 1.289 135 I HN 0.487 nan 8.210 nan 0.000 0.438 136 Y N 7.266 127.399 120.300 -0.279 0.000 2.600 136 Y HA 0.227 4.776 4.550 -0.001 0.000 0.351 136 Y C -0.248 175.452 175.900 -0.334 0.000 1.042 136 Y CA -0.540 57.133 58.100 -0.711 0.000 1.333 136 Y CB 0.481 38.103 38.460 -1.396 0.000 1.172 136 Y HN 0.364 nan 8.280 nan 0.000 0.517 137 L N 7.209 128.091 121.223 -0.567 0.000 2.384 137 L HA 0.445 4.784 4.340 -0.001 0.000 0.258 137 L C 0.207 176.667 176.870 -0.682 0.000 1.266 137 L CA 0.593 55.011 54.840 -0.703 0.000 1.162 137 L CB -1.132 40.654 42.059 -0.454 0.000 1.375 137 L HN 0.907 nan 8.230 nan 0.000 0.420 138 G N 2.974 111.421 108.800 -0.589 0.000 2.606 138 G HA2 0.394 4.354 3.960 -0.001 0.000 0.300 138 G HA3 0.394 4.354 3.960 -0.001 0.000 0.300 138 G C -1.710 173.239 174.900 0.082 0.000 1.360 138 G CA -0.592 44.252 45.100 -0.425 0.000 0.783 138 G HN 0.284 nan 8.290 nan 0.000 0.484 139 D N -0.364 120.111 120.400 0.124 0.000 2.269 139 D HA 0.635 5.275 4.640 -0.001 0.000 0.244 139 D C 0.771 177.174 176.300 0.171 0.000 0.992 139 D CA 0.993 55.085 54.000 0.153 0.000 0.894 139 D CB 1.757 42.618 40.800 0.103 0.000 1.248 139 D HN 1.363 nan 8.370 nan 0.000 0.468 140 G N 1.441 110.306 108.800 0.109 0.000 2.782 140 G HA2 -0.186 3.773 3.960 -0.001 0.000 0.228 140 G HA3 -0.186 3.773 3.960 -0.001 0.000 0.228 140 G C -0.789 174.132 174.900 0.035 0.000 1.372 140 G CA -0.850 44.289 45.100 0.065 0.000 0.862 140 G HN 0.527 nan 8.290 nan 0.000 0.547 141 D N 2.331 122.722 120.400 -0.015 0.000 2.450 141 D HA 0.338 4.978 4.640 -0.001 0.000 0.247 141 D C -1.139 175.038 176.300 -0.205 0.000 1.162 141 D CA 0.184 54.140 54.000 -0.073 0.000 0.879 141 D CB 0.858 41.632 40.800 -0.043 0.000 1.163 141 D HN 0.420 nan 8.370 nan 0.000 0.472 142 P HA 0.230 nan 4.420 nan 0.000 0.274 142 P C -2.459 174.650 177.300 -0.318 0.000 1.231 142 P CA -1.029 61.557 63.100 -0.858 0.000 0.790 142 P CB 0.440 31.527 31.700 -1.022 0.000 0.951 143 P HA 0.418 nan 4.420 nan 0.000 0.281 143 P C -2.710 174.688 177.300 0.164 0.000 1.281 143 P CA -2.220 60.888 63.100 0.012 0.000 0.811 143 P CB -0.755 30.970 31.700 0.042 0.000 1.154 144 P HA 0.033 nan 4.420 nan 0.000 0.269 144 P C 1.009 178.229 177.300 -0.134 0.000 1.209 144 P CA -0.171 62.903 63.100 -0.044 0.000 0.776 144 P CB 0.238 31.896 31.700 -0.070 0.000 0.876 145 L N 4.129 125.055 121.223 -0.496 0.000 2.131 145 L HA -0.168 4.171 4.340 -0.001 0.000 0.210 145 L C 2.035 178.624 176.870 -0.468 0.000 1.092 145 L CA 2.126 56.422 54.840 -0.907 0.000 0.759 145 L CB -1.408 39.937 42.059 -1.191 0.000 0.903 145 L HN 0.424 nan 8.230 nan 0.000 0.435 146 A N -0.394 122.239 122.820 -0.312 0.000 2.024 146 A HA -0.274 4.045 4.320 -0.001 0.000 0.220 146 A C 2.521 180.018 177.584 -0.146 0.000 1.164 146 A CA 1.777 53.686 52.037 -0.213 0.000 0.643 146 A CB -0.745 18.156 19.000 -0.165 0.000 0.806 146 A HN 0.553 nan 8.150 nan 0.000 0.451 147 R N -0.343 120.111 120.500 -0.076 0.000 2.096 147 R HA -0.144 4.195 4.340 -0.001 0.000 0.235 147 R C 0.044 176.375 176.300 0.050 0.000 1.127 147 R CA 1.708 57.813 56.100 0.009 0.000 0.968 147 R CB -0.153 30.195 30.300 0.079 0.000 0.861 147 R HN 0.369 nan 8.270 nan 0.000 0.440 148 D N 0.508 120.948 120.400 0.067 0.000 2.427 148 D HA 0.055 4.694 4.640 -0.001 0.000 0.224 148 D C -0.339 175.986 176.300 0.042 0.000 1.157 148 D CA 0.282 54.360 54.000 0.129 0.000 0.828 148 D CB 0.912 41.884 40.800 0.287 0.000 0.974 148 D HN 0.301 nan 8.370 nan 0.000 0.498 149 T N -2.626 111.860 114.554 -0.113 0.000 2.907 149 T HA 0.627 4.976 4.350 -0.001 0.000 0.292 149 T C -3.045 171.403 174.700 -0.420 0.000 1.043 149 T CA -2.365 59.617 62.100 -0.198 0.000 1.003 149 T CB 2.753 71.509 68.868 -0.186 0.000 1.084 149 T HN -0.330 nan 8.240 nan 0.000 0.483 150 P HA 0.379 nan 4.420 nan 0.000 0.274 150 P C -2.629 174.383 177.300 -0.479 0.000 1.237 150 P CA -1.442 61.172 63.100 -0.810 0.000 0.793 150 P CB -0.582 30.882 31.700 -0.394 0.000 0.977 151 P HA -0.042 nan 4.420 nan 0.000 0.265 151 P C -0.090 177.220 177.300 0.017 0.000 1.187 151 P CA 0.851 63.827 63.100 -0.206 0.000 0.766 151 P CB -0.175 31.453 31.700 -0.120 0.000 0.820 152 N N -0.397 118.306 118.700 0.005 0.000 2.967 152 N HA -0.291 4.448 4.740 -0.001 0.000 0.218 152 N C 0.603 176.112 175.510 -0.002 0.000 0.870 152 N CA 0.956 54.039 53.050 0.056 0.000 1.030 152 N CB -2.344 36.246 38.487 0.172 0.000 1.027 152 N HN 0.382 nan 8.380 nan 0.000 0.603 153 F N 1.277 121.017 119.950 -0.350 0.000 2.171 153 F HA 0.077 4.603 4.527 -0.001 0.000 0.300 153 F C 1.430 177.037 175.800 -0.321 0.000 1.090 153 F CA 1.426 59.016 58.000 -0.684 0.000 1.293 153 F CB 0.002 38.509 39.000 -0.822 0.000 1.013 153 F HN 0.138 nan 8.300 nan 0.000 0.486 154 L N 0.005 121.110 121.223 -0.196 0.000 2.611 154 L HA 0.077 4.416 4.340 -0.001 0.000 0.229 154 L C -0.183 176.574 176.870 -0.189 0.000 1.137 154 L CA -0.341 54.361 54.840 -0.230 0.000 0.901 154 L CB -0.821 41.149 42.059 -0.147 0.000 1.098 154 L HN -0.127 nan 8.230 nan 0.000 0.456 155 D N 0.980 121.286 120.400 -0.158 0.000 2.488 155 D HA -0.077 4.562 4.640 -0.001 0.000 0.238 155 D C 1.054 177.281 176.300 -0.121 0.000 1.138 155 D CA 0.251 54.187 54.000 -0.108 0.000 0.873 155 D CB 0.835 41.594 40.800 -0.067 0.000 1.183 155 D HN 0.044 nan 8.370 nan 0.000 0.458 156 D N 1.312 121.655 120.400 -0.095 0.000 2.149 156 D HA -0.191 4.448 4.640 -0.001 0.000 0.194 156 D C 1.213 177.462 176.300 -0.085 0.000 1.001 156 D CA 1.197 55.144 54.000 -0.089 0.000 0.849 156 D CB 0.055 40.815 40.800 -0.068 0.000 0.939 156 D HN 0.607 nan 8.370 nan 0.000 0.449 157 D N -0.331 120.024 120.400 -0.076 0.000 2.340 157 D HA -0.062 4.578 4.640 -0.001 0.000 0.220 157 D C 0.681 176.928 176.300 -0.089 0.000 1.039 157 D CA -0.281 53.675 54.000 -0.072 0.000 0.866 157 D CB -0.308 40.458 40.800 -0.058 0.000 0.913 157 D HN 0.059 nan 8.370 nan 0.000 0.523 158 M N 1.858 121.395 119.600 -0.105 0.000 2.194 158 M HA 0.183 4.663 4.480 -0.001 0.000 0.347 158 M C -0.545 175.677 176.300 -0.130 0.000 1.439 158 M CA -0.285 54.946 55.300 -0.115 0.000 1.131 158 M CB 0.832 33.355 32.600 -0.128 0.000 1.733 158 M HN -0.248 nan 8.290 nan 0.000 0.467 159 E N 5.049 125.178 120.200 -0.118 0.000 2.167 159 E HA 0.351 4.700 4.350 -0.001 0.000 0.284 159 E C -1.365 175.258 176.600 0.039 0.000 1.016 159 E CA -0.125 56.245 56.400 -0.050 0.000 0.817 159 E CB 0.417 30.101 29.700 -0.027 0.000 1.080 159 E HN 0.586 nan 8.360 nan 0.000 0.397 160 I N 6.291 126.870 120.570 0.015 0.000 2.354 160 I HA 0.367 4.536 4.170 -0.001 0.000 0.292 160 I C -0.377 175.738 176.117 -0.003 0.000 0.989 160 I CA -0.655 60.683 61.300 0.063 0.000 1.188 160 I CB 0.645 38.636 38.000 -0.016 0.000 1.342 160 I HN 0.563 nan 8.210 nan 0.000 0.457 161 L N 5.166 126.322 121.223 -0.111 0.000 2.422 161 L HA 0.896 5.235 4.340 -0.001 0.000 0.264 161 L C 0.170 176.734 176.870 -0.510 0.000 0.984 161 L CA -0.412 54.066 54.840 -0.604 0.000 0.819 161 L CB 2.508 43.753 42.059 -1.357 0.000 1.330 161 L HN 0.741 nan 8.230 nan 0.000 0.410 162 G N 1.273 109.759 108.800 -0.524 0.000 2.634 162 G HA2 0.544 4.503 3.960 -0.001 0.000 0.309 162 G HA3 0.544 4.503 3.960 -0.001 0.000 0.309 162 G C -2.186 172.658 174.900 -0.092 0.000 1.299 162 G CA -0.408 44.655 45.100 -0.062 0.000 0.798 162 G HN 0.492 nan 8.290 nan 0.000 0.490 163 K N -0.502 119.952 120.400 0.090 0.000 2.546 163 K HA 0.545 4.864 4.320 -0.001 0.000 0.264 163 K C -1.994 174.615 176.600 0.014 0.000 0.937 163 K CA -0.763 55.575 56.287 0.085 0.000 0.833 163 K CB 2.398 34.940 32.500 0.071 0.000 1.378 163 K HN 0.566 nan 8.250 nan 0.000 0.432 164 N N 1.754 120.502 118.700 0.081 0.000 2.242 164 N HA 0.380 5.119 4.740 -0.001 0.000 0.292 164 N C -2.142 173.455 175.510 0.144 0.000 1.125 164 N CA -0.320 52.735 53.050 0.008 0.000 0.783 164 N CB 1.880 40.293 38.487 -0.123 0.000 1.558 164 N HN 0.702 nan 8.380 nan 0.000 0.472 165 Q N 1.153 121.099 119.800 0.244 0.000 2.687 165 Q HA 0.470 4.810 4.340 -0.001 0.000 0.295 165 Q C -1.484 174.706 176.000 0.317 0.000 0.920 165 Q CA -0.833 55.129 55.803 0.265 0.000 0.766 165 Q CB 1.063 29.927 28.738 0.209 0.000 1.467 165 Q HN 0.489 nan 8.270 nan 0.000 0.415 166 I N 1.747 122.432 120.570 0.192 0.000 2.331 166 I HA 0.372 4.541 4.170 -0.001 0.000 0.292 166 I C -0.518 175.580 176.117 -0.032 0.000 0.998 166 I CA -0.973 60.343 61.300 0.026 0.000 1.267 166 I CB 1.029 39.002 38.000 -0.044 0.000 1.386 166 I HN 0.472 nan 8.210 nan 0.000 0.476 167 I N 6.069 126.513 120.570 -0.209 0.000 2.530 167 I HA 0.261 4.430 4.170 -0.001 0.000 0.297 167 I C 0.248 176.259 176.117 -0.175 0.000 1.011 167 I CA -0.910 60.258 61.300 -0.221 0.000 1.107 167 I CB 1.755 39.525 38.000 -0.384 0.000 1.285 167 I HN 0.486 nan 8.210 nan 0.000 0.436 168 K N 4.056 124.440 120.400 -0.026 0.000 2.307 168 K HA 0.283 4.603 4.320 -0.001 0.000 0.240 168 K C -0.242 176.411 176.600 0.088 0.000 1.214 168 K CA -0.069 56.236 56.287 0.029 0.000 1.149 168 K CB 0.200 32.721 32.500 0.036 0.000 1.668 168 K HN 0.702 nan 8.250 nan 0.000 0.314 169 S N 0.455 116.253 115.700 0.163 0.000 2.552 169 S HA 0.143 4.612 4.470 -0.001 0.000 0.272 169 S C -1.022 173.729 174.600 0.252 0.000 1.150 169 S CA -1.166 57.142 58.200 0.181 0.000 0.849 169 S CB 1.151 64.448 63.200 0.160 0.000 1.113 169 S HN 0.480 nan 8.310 nan 0.000 0.458 170 N N 2.098 120.870 118.700 0.120 0.000 2.441 170 N HA -0.012 4.727 4.740 -0.001 0.000 0.251 170 N C 1.668 177.188 175.510 0.017 0.000 1.242 170 N CA 0.353 53.465 53.050 0.102 0.000 0.898 170 N CB 0.424 38.919 38.487 0.012 0.000 1.100 170 N HN 0.942 nan 8.380 nan 0.000 0.443 171 W N 5.350 126.621 121.300 -0.049 0.000 2.350 171 W HA -0.167 4.492 4.660 -0.001 0.000 0.289 171 W C 1.137 177.552 176.519 -0.174 0.000 1.215 171 W CA 0.433 57.683 57.345 -0.157 0.000 1.236 171 W CB -0.749 28.707 29.460 -0.006 0.000 1.130 171 W HN 0.592 nan 8.180 nan 0.000 0.541 172 R N 0.793 120.642 120.500 -1.086 0.000 2.115 172 R HA -0.051 4.289 4.340 -0.001 0.000 0.230 172 R C 2.561 178.592 176.300 -0.447 0.000 1.111 172 R CA 1.777 57.323 56.100 -0.924 0.000 0.976 172 R CB -0.611 29.088 30.300 -1.000 0.000 0.870 172 R HN 0.251 nan 8.270 nan 0.000 0.445 173 L N 0.051 121.031 121.223 -0.406 0.000 2.083 173 L HA -0.126 4.213 4.340 -0.001 0.000 0.209 173 L C 2.641 179.254 176.870 -0.428 0.000 1.083 173 L CA 1.136 55.756 54.840 -0.368 0.000 0.752 173 L CB -0.608 41.285 42.059 -0.277 0.000 0.899 173 L HN 0.247 nan 8.230 nan 0.000 0.433 174 A N -0.136 122.360 122.820 -0.541 0.000 1.873 174 A HA -0.121 4.198 4.320 -0.001 0.000 0.215 174 A C 2.354 179.222 177.584 -1.193 0.000 1.186 174 A CA 1.568 53.121 52.037 -0.807 0.000 0.616 174 A CB -0.757 17.660 19.000 -0.972 0.000 0.823 174 A HN 0.158 nan 8.150 nan 0.000 0.442 175 V N 0.289 119.614 119.914 -0.981 0.000 2.261 175 V HA -0.293 3.827 4.120 -0.001 0.000 0.246 175 V C 2.438 178.172 176.094 -0.601 0.000 1.047 175 V CA 2.387 64.194 62.300 -0.821 0.000 1.015 175 V CB -0.930 30.626 31.823 -0.446 0.000 0.642 175 V HN 0.640 nan 8.190 nan 0.000 0.446 176 E N 0.139 120.090 120.200 -0.416 0.000 2.110 176 E HA -0.267 4.082 4.350 -0.001 0.000 0.193 176 E C 2.082 178.502 176.600 -0.299 0.000 0.988 176 E CA 1.522 57.767 56.400 -0.257 0.000 0.804 176 E CB -0.280 29.343 29.700 -0.129 0.000 0.745 176 E HN 0.666 nan 8.360 nan 0.000 0.458 177 N N 0.393 118.847 118.700 -0.410 0.000 2.142 177 N HA -0.114 4.626 4.740 -0.001 0.000 0.186 177 N C 1.901 176.989 175.510 -0.703 0.000 1.023 177 N CA 1.555 54.303 53.050 -0.503 0.000 0.852 177 N CB -0.281 37.919 38.487 -0.478 0.000 0.998 177 N HN 0.124 nan 8.380 nan 0.000 0.424 178 G N -1.205 107.284 108.800 -0.518 0.000 2.408 178 G HA2 -0.207 3.752 3.960 -0.001 0.000 0.217 178 G HA3 -0.207 3.752 3.960 -0.001 0.000 0.217 178 G C 1.088 175.938 174.900 -0.083 0.000 1.150 178 G CA 0.358 45.297 45.100 -0.267 0.000 0.776 178 G HN 0.397 nan 8.290 nan 0.000 0.542 179 F N 1.377 121.146 119.950 -0.302 0.000 2.765 179 F HA 0.300 4.826 4.527 -0.001 0.000 0.302 179 F C 0.578 176.294 175.800 -0.139 0.000 1.111 179 F CA -1.267 56.600 58.000 -0.222 0.000 1.359 179 F CB 0.195 38.997 39.000 -0.330 0.000 1.097 179 F HN -0.045 nan 8.300 nan 0.000 0.577 180 D N 1.953 122.257 120.400 -0.160 0.000 2.349 180 D HA 0.021 4.660 4.640 -0.001 0.000 0.266 180 D C -1.812 174.515 176.300 0.045 0.000 1.293 180 D CA -1.656 52.287 54.000 -0.095 0.000 0.926 180 D CB 1.381 42.140 40.800 -0.068 0.000 1.090 180 D HN 0.094 nan 8.370 nan 0.000 0.502 181 P HA -0.081 nan 4.420 nan 0.000 0.216 181 P C 0.891 178.241 177.300 0.084 0.000 1.150 181 P CA 0.851 63.895 63.100 -0.094 0.000 0.837 181 P CB 0.353 31.903 31.700 -0.250 0.000 0.786 182 S N -1.673 114.086 115.700 0.099 0.000 2.575 182 S HA -0.050 4.419 4.470 -0.001 0.000 0.215 182 S C 1.575 176.264 174.600 0.148 0.000 0.966 182 S CA -0.072 58.219 58.200 0.153 0.000 0.911 182 S CB -0.999 62.334 63.200 0.223 0.000 0.780 182 S HN 0.447 nan 8.310 nan 0.000 0.514 183 H N 0.932 120.030 119.070 0.047 0.000 2.559 183 H HA 0.193 4.749 4.556 -0.001 0.000 0.273 183 H C 1.751 177.084 175.328 0.009 0.000 1.000 183 H CA 0.379 56.426 56.048 -0.002 0.000 1.195 183 H CB -0.484 29.236 29.762 -0.070 0.000 1.368 183 H HN 0.425 nan 8.280 nan 0.000 0.592 184 I N 0.612 120.955 120.570 -0.378 0.000 2.399 184 I HA -0.328 3.842 4.170 -0.001 0.000 0.254 184 I C 2.199 178.247 176.117 -0.115 0.000 1.146 184 I CA 1.017 62.171 61.300 -0.242 0.000 1.412 184 I CB -0.427 37.543 38.000 -0.050 0.000 1.076 184 I HN 0.167 nan 8.210 nan 0.000 0.432 185 Y N 2.050 122.246 120.300 -0.174 0.000 2.256 185 Y HA -0.252 4.297 4.550 -0.001 0.000 0.288 185 Y C 2.179 177.982 175.900 -0.162 0.000 1.155 185 Y CA 2.181 60.201 58.100 -0.133 0.000 1.203 185 Y CB -0.374 38.034 38.460 -0.086 0.000 0.980 185 Y HN 0.404 nan 8.280 nan 0.000 0.530 186 I N -2.894 117.531 120.570 -0.242 0.000 3.001 186 I HA -0.148 4.021 4.170 -0.001 0.000 0.268 186 I C 1.069 176.890 176.117 -0.494 0.000 1.267 186 I CA 1.283 62.356 61.300 -0.377 0.000 1.472 186 I CB -0.475 37.231 38.000 -0.491 0.000 1.089 186 I HN 0.145 nan 8.210 nan 0.000 0.468 187 H N 2.482 121.369 119.070 -0.306 0.000 2.549 187 H HA 0.135 4.691 4.556 -0.001 0.000 0.279 187 H C 1.595 176.816 175.328 -0.178 0.000 1.018 187 H CA 0.383 56.226 56.048 -0.343 0.000 1.175 187 H CB 0.160 29.602 29.762 -0.534 0.000 1.485 187 H HN 0.587 nan 8.280 nan 0.000 0.543 188 K N 0.414 120.731 120.400 -0.138 0.000 2.152 188 K HA -0.127 4.192 4.320 -0.001 0.000 0.206 188 K C 0.212 176.781 176.600 -0.053 0.000 1.048 188 K CA 1.642 57.852 56.287 -0.128 0.000 0.933 188 K CB 0.169 32.494 32.500 -0.292 0.000 0.721 188 K HN 0.007 nan 8.250 nan 0.000 0.447 189 D N 1.112 121.485 120.400 -0.045 0.000 2.368 189 D HA 0.039 4.679 4.640 -0.001 0.000 0.218 189 D C -0.234 176.100 176.300 0.056 0.000 1.112 189 D CA 0.073 54.075 54.000 0.004 0.000 0.834 189 D CB 0.616 41.410 40.800 -0.009 0.000 0.953 189 D HN 0.138 nan 8.370 nan 0.000 0.505 190 S N 0.922 116.677 115.700 0.092 0.000 2.560 190 S HA 0.031 4.500 4.470 -0.001 0.000 0.284 190 S C 1.934 176.633 174.600 0.164 0.000 1.327 190 S CA -0.556 57.737 58.200 0.155 0.000 1.055 190 S CB 0.402 63.751 63.200 0.248 0.000 0.868 190 S HN 0.273 nan 8.310 nan 0.000 0.506 191 I N 3.461 124.122 120.570 0.152 0.000 2.361 191 I HA -0.096 4.073 4.170 -0.001 0.000 0.251 191 I C 2.068 178.265 176.117 0.134 0.000 1.133 191 I CA 1.296 62.668 61.300 0.119 0.000 1.413 191 I CB -0.464 37.594 38.000 0.097 0.000 1.073 191 I HN 0.593 nan 8.210 nan 0.000 0.424 192 L N 1.331 122.671 121.223 0.194 0.000 2.042 192 L HA -0.128 4.211 4.340 -0.001 0.000 0.210 192 L C 2.451 179.405 176.870 0.140 0.000 1.076 192 L CA 1.736 56.678 54.840 0.170 0.000 0.749 192 L CB -0.533 41.650 42.059 0.207 0.000 0.893 192 L HN 0.118 nan 8.230 nan 0.000 0.432 193 V N -0.026 120.004 119.914 0.193 0.000 2.287 193 V HA -0.343 3.777 4.120 -0.001 0.000 0.248 193 V C 2.629 178.787 176.094 0.106 0.000 1.053 193 V CA 2.344 64.737 62.300 0.155 0.000 1.027 193 V CB -0.769 31.161 31.823 0.178 0.000 0.646 193 V HN 0.562 nan 8.190 nan 0.000 0.447 194 K N 0.010 120.468 120.400 0.098 0.000 1.991 194 K HA -0.181 4.139 4.320 -0.001 0.000 0.207 194 K C 1.819 178.457 176.600 0.062 0.000 1.045 194 K CA 1.822 58.154 56.287 0.075 0.000 0.937 194 K CB -0.284 32.256 32.500 0.066 0.000 0.720 194 K HN 0.398 nan 8.250 nan 0.000 0.438 195 D N 0.297 120.733 120.400 0.060 0.000 2.310 195 D HA -0.118 4.521 4.640 -0.001 0.000 0.212 195 D C 0.880 177.206 176.300 0.043 0.000 0.965 195 D CA 0.931 54.955 54.000 0.041 0.000 0.879 195 D CB -0.105 40.712 40.800 0.028 0.000 0.921 195 D HN 0.231 nan 8.370 nan 0.000 0.510 196 N N 0.419 119.156 118.700 0.062 0.000 2.200 196 N HA -0.029 4.711 4.740 -0.001 0.000 0.224 196 N C -0.921 174.624 175.510 0.059 0.000 1.179 196 N CA -0.120 52.974 53.050 0.072 0.000 0.877 196 N CB 0.262 38.808 38.487 0.099 0.000 1.072 196 N HN -0.236 nan 8.380 nan 0.000 0.519 197 D N 0.346 120.781 120.400 0.059 0.000 2.740 197 D HA -0.207 4.432 4.640 -0.001 0.000 0.231 197 D C -0.920 175.418 176.300 0.064 0.000 1.194 197 D CA 0.598 54.635 54.000 0.061 0.000 0.673 197 D CB -0.973 39.859 40.800 0.053 0.000 0.995 197 D HN 0.367 nan 8.370 nan 0.000 0.411 198 L N -0.012 121.253 121.223 0.069 0.000 2.375 198 L HA 0.632 4.971 4.340 -0.001 0.000 0.271 198 L C 1.077 178.009 176.870 0.103 0.000 1.107 198 L CA -0.686 54.198 54.840 0.074 0.000 0.806 198 L CB 1.312 43.413 42.059 0.070 0.000 1.146 198 L HN 0.266 nan 8.230 nan 0.000 0.447 199 A N 3.736 126.627 122.820 0.120 0.000 2.289 199 A HA 0.641 4.960 4.320 -0.001 0.000 0.298 199 A C -0.799 176.892 177.584 0.178 0.000 1.208 199 A CA -0.244 51.895 52.037 0.170 0.000 0.845 199 A CB 0.572 19.681 19.000 0.182 0.000 1.125 199 A HN 0.540 nan 8.150 nan 0.000 0.517 200 L N 5.629 126.952 121.223 0.167 0.000 2.541 200 L HA 0.488 4.828 4.340 -0.001 0.000 0.266 200 L C -2.527 174.217 176.870 -0.210 0.000 0.966 200 L CA -1.252 53.608 54.840 0.033 0.000 0.871 200 L CB 2.512 44.620 42.059 0.081 0.000 1.232 200 L HN 0.503 nan 8.230 nan 0.000 0.408 201 P HA 0.209 nan 4.420 nan 0.000 0.275 201 P C 0.490 177.453 177.300 -0.561 0.000 1.266 201 P CA -0.311 62.140 63.100 -1.081 0.000 0.793 201 P CB 1.215 32.097 31.700 -1.362 0.000 1.074 202 L N -1.319 119.620 121.223 -0.474 0.000 2.375 202 L HA 0.285 4.624 4.340 -0.001 0.000 0.215 202 L C 1.480 178.272 176.870 -0.129 0.000 1.108 202 L CA 0.915 55.664 54.840 -0.152 0.000 0.830 202 L CB -0.490 41.568 42.059 -0.003 0.000 0.959 202 L HN 0.629 nan 8.230 nan 0.000 0.457 203 G N -1.059 107.519 108.800 -0.369 0.000 2.356 203 G HA2 0.373 4.332 3.960 -0.001 0.000 0.281 203 G HA3 0.373 4.332 3.960 -0.001 0.000 0.281 203 G C -1.979 172.560 174.900 -0.603 0.000 1.246 203 G CA -0.640 44.297 45.100 -0.272 0.000 0.889 203 G HN -0.172 nan 8.290 nan 0.000 0.486 204 F N 0.239 120.132 119.950 -0.096 0.000 2.581 204 F HA 0.713 5.240 4.527 -0.001 0.000 0.311 204 F C 0.389 176.141 175.800 -0.079 0.000 1.113 204 F CA -0.527 57.419 58.000 -0.089 0.000 0.935 204 F CB 2.607 41.550 39.000 -0.095 0.000 1.232 204 F HN 0.735 nan 8.300 nan 0.000 0.445 205 A N 4.079 126.971 122.820 0.121 0.000 2.316 205 A HA 0.686 5.005 4.320 -0.001 0.000 0.311 205 A C -2.621 175.007 177.584 0.072 0.000 1.339 205 A CA -1.676 50.400 52.037 0.065 0.000 0.960 205 A CB -0.354 18.677 19.000 0.051 0.000 1.152 205 A HN 0.405 nan 8.150 nan 0.000 0.547 206 P HA 0.231 nan 4.420 nan 0.000 0.264 206 P C 0.457 177.775 177.300 0.030 0.000 1.179 206 P CA 0.605 63.709 63.100 0.006 0.000 0.763 206 P CB 0.829 32.501 31.700 -0.046 0.000 0.806 207 G N 0.704 109.533 108.800 0.049 0.000 2.563 207 G HA2 0.653 4.612 3.960 -0.001 0.000 0.302 207 G HA3 0.653 4.612 3.960 -0.001 0.000 0.302 207 G C -0.337 174.592 174.900 0.047 0.000 1.301 207 G CA -0.245 44.892 45.100 0.063 0.000 0.965 207 G HN 0.803 nan 8.290 nan 0.000 0.480 208 G N 0.976 109.759 108.800 -0.028 0.000 2.725 208 G HA2 0.242 4.202 3.960 -0.001 0.000 0.220 208 G HA3 0.242 4.202 3.960 -0.001 0.000 0.220 208 G C -0.156 174.716 174.900 -0.046 0.000 1.357 208 G CA 0.317 45.358 45.100 -0.099 0.000 0.866 208 G HN 1.484 nan 8.290 nan 0.000 0.548 209 D N -1.085 119.287 120.400 -0.047 0.000 2.423 209 D HA 0.524 5.164 4.640 -0.001 0.000 0.255 209 D C 1.590 177.886 176.300 -0.006 0.000 1.174 209 D CA -0.057 53.929 54.000 -0.022 0.000 1.008 209 D CB 0.569 41.356 40.800 -0.021 0.000 1.101 209 D HN 0.713 nan 8.370 nan 0.000 0.516 210 R N 0.029 120.528 120.500 -0.001 0.000 2.083 210 R HA -0.190 4.149 4.340 -0.001 0.000 0.237 210 R C 1.632 177.938 176.300 0.011 0.000 1.137 210 R CA 1.553 57.655 56.100 0.004 0.000 0.951 210 R CB -0.131 30.176 30.300 0.013 0.000 0.851 210 R HN 0.444 nan 8.270 nan 0.000 0.434 211 K N 0.162 120.571 120.400 0.015 0.000 2.152 211 K HA -0.190 4.130 4.320 -0.001 0.000 0.206 211 K C 2.168 178.785 176.600 0.028 0.000 1.048 211 K CA 1.818 58.118 56.287 0.022 0.000 0.933 211 K CB -0.062 32.450 32.500 0.020 0.000 0.721 211 K HN 0.413 nan 8.250 nan 0.000 0.447 212 Q N 0.184 120.002 119.800 0.030 0.000 2.435 212 Q HA -0.064 4.275 4.340 -0.001 0.000 0.207 212 Q C 1.646 177.675 176.000 0.049 0.000 0.956 212 Q CA 0.494 56.332 55.803 0.059 0.000 0.917 212 Q CB 0.281 29.074 28.738 0.092 0.000 0.997 212 Q HN 0.262 nan 8.270 nan 0.000 0.497 213 Q N -0.009 119.801 119.800 0.016 0.000 2.369 213 Q HA -0.030 4.310 4.340 -0.001 0.000 0.206 213 Q C 0.958 176.941 176.000 -0.027 0.000 0.963 213 Q CA 1.056 56.845 55.803 -0.023 0.000 0.894 213 Q CB 0.262 28.972 28.738 -0.045 0.000 0.965 213 Q HN 0.410 nan 8.270 nan 0.000 0.475 214 T N -3.050 111.513 114.554 0.015 0.000 2.816 214 T HA 0.648 4.998 4.350 -0.001 0.000 0.299 214 T C -1.002 173.740 174.700 0.069 0.000 1.230 214 T CA -1.049 61.083 62.100 0.052 0.000 1.007 214 T CB 2.516 71.432 68.868 0.079 0.000 1.289 214 T HN -0.015 nan 8.240 nan 0.000 0.508 215 R N 1.264 121.831 120.500 0.113 0.000 2.468 215 R HA 0.617 4.957 4.340 -0.001 0.000 0.302 215 R C -1.464 174.908 176.300 0.120 0.000 1.041 215 R CA -0.569 55.593 56.100 0.103 0.000 0.899 215 R CB 1.494 31.841 30.300 0.078 0.000 1.167 215 R HN 0.634 nan 8.270 nan 0.000 0.483 216 V N 4.885 124.840 119.914 0.067 0.000 2.498 216 V HA 0.251 4.370 4.120 -0.001 0.000 0.279 216 V C 0.008 176.123 176.094 0.034 0.000 1.048 216 V CA -0.556 61.760 62.300 0.026 0.000 0.967 216 V CB 1.651 33.490 31.823 0.027 0.000 0.988 216 V HN 0.426 nan 8.190 nan 0.000 0.473 217 V N 4.309 124.222 119.914 -0.001 0.000 2.311 217 V HA 0.213 4.332 4.120 -0.001 0.000 0.275 217 V C 0.759 176.856 176.094 0.004 0.000 1.022 217 V CA -0.125 62.213 62.300 0.064 0.000 0.830 217 V CB 1.299 33.241 31.823 0.197 0.000 1.012 217 V HN 1.016 nan 8.190 nan 0.000 0.452 218 D N 3.220 123.603 120.400 -0.029 0.000 2.348 218 D HA 0.038 4.677 4.640 -0.001 0.000 0.211 218 D C 0.151 176.364 176.300 -0.146 0.000 0.998 218 D CA 0.598 54.497 54.000 -0.169 0.000 0.873 218 D CB 0.417 41.144 40.800 -0.122 0.000 0.925 218 D HN 0.608 nan 8.370 nan 0.000 0.524 219 D N -0.513 119.877 120.400 -0.017 0.000 2.812 219 D HA 0.188 4.827 4.640 -0.001 0.000 0.210 219 D C -1.897 174.439 176.300 0.059 0.000 1.260 219 D CA -0.656 53.350 54.000 0.009 0.000 0.817 219 D CB 1.387 42.184 40.800 -0.005 0.000 1.694 219 D HN -0.143 nan 8.370 nan 0.000 0.530 220 D N 1.918 122.356 120.400 0.063 0.000 2.449 220 D HA 0.268 4.907 4.640 -0.001 0.000 0.250 220 D C 1.265 177.580 176.300 0.025 0.000 1.050 220 D CA -0.594 53.442 54.000 0.060 0.000 1.024 220 D CB 2.448 43.279 40.800 0.051 0.000 1.218 220 D HN 0.166 nan 8.370 nan 0.000 0.566 221 V N 0.861 120.781 119.914 0.011 0.000 2.469 221 V HA -0.195 3.924 4.120 -0.001 0.000 0.251 221 V C 1.968 178.058 176.094 -0.007 0.000 1.064 221 V CA 1.961 64.261 62.300 -0.000 0.000 1.066 221 V CB -0.567 31.251 31.823 -0.009 0.000 0.667 221 V HN 0.583 nan 8.190 nan 0.000 0.461 222 V N -1.942 117.962 119.914 -0.016 0.000 3.514 222 V HA 0.649 4.769 4.120 -0.001 0.000 0.301 222 V C 1.385 177.479 176.094 0.000 0.000 1.346 222 V CA 0.484 62.771 62.300 -0.021 0.000 1.156 222 V CB -0.540 31.253 31.823 -0.050 0.000 1.029 222 V HN 0.683 nan 8.190 nan 0.000 0.428 223 G N 0.943 109.751 108.800 0.014 0.000 2.136 223 G HA2 -0.259 3.700 3.960 -0.001 0.000 0.242 223 G HA3 -0.259 3.700 3.960 -0.001 0.000 0.242 223 G C 0.303 175.237 174.900 0.056 0.000 0.989 223 G CA 0.190 45.308 45.100 0.030 0.000 0.682 223 G HN 0.651 nan 8.290 nan 0.000 0.522 224 R N -0.073 120.468 120.500 0.067 0.000 2.679 224 R HA 0.401 4.740 4.340 -0.001 0.000 0.268 224 R C -0.045 176.399 176.300 0.239 0.000 1.044 224 R CA 0.297 56.483 56.100 0.143 0.000 1.105 224 R CB 0.383 30.717 30.300 0.056 0.000 0.989 224 R HN 0.057 nan 8.270 nan 0.000 0.447 225 K N 1.254 121.848 120.400 0.324 0.000 2.507 225 K HA 0.519 4.839 4.320 -0.001 0.000 0.252 225 K C -0.309 176.411 176.600 0.200 0.000 0.943 225 K CA -0.540 55.854 56.287 0.179 0.000 0.808 225 K CB 2.384 34.929 32.500 0.076 0.000 1.142 225 K HN 0.910 nan 8.250 nan 0.000 0.426 226 G N 0.100 108.800 108.800 -0.167 0.000 2.548 226 G HA2 0.581 4.540 3.960 -0.001 0.000 0.301 226 G HA3 0.581 4.540 3.960 -0.001 0.000 0.301 226 G C -1.705 172.763 174.900 -0.719 0.000 1.349 226 G CA -0.524 44.121 45.100 -0.757 0.000 0.792 226 G HN 0.190 nan 8.290 nan 0.000 0.481 227 V N -0.209 119.166 119.914 -0.898 0.000 2.808 227 V HA 0.524 4.643 4.120 -0.001 0.000 0.308 227 V C -1.509 174.296 176.094 -0.482 0.000 1.099 227 V CA -0.847 61.167 62.300 -0.476 0.000 0.920 227 V CB 1.711 33.411 31.823 -0.204 0.000 1.014 227 V HN 0.690 nan 8.190 nan 0.000 0.425 228 Y N 1.360 121.611 120.300 -0.082 0.000 2.342 228 Y HA 0.489 5.038 4.550 -0.001 0.000 0.334 228 Y C 0.294 176.294 175.900 0.166 0.000 1.067 228 Y CA -0.404 57.733 58.100 0.061 0.000 1.128 228 Y CB 1.407 39.873 38.460 0.010 0.000 1.200 228 Y HN 0.732 nan 8.280 nan 0.000 0.464 229 D N 3.733 124.299 120.400 0.276 0.000 2.339 229 D HA 0.175 4.815 4.640 -0.001 0.000 0.241 229 D C -0.357 175.901 176.300 -0.070 0.000 1.183 229 D CA 0.112 54.063 54.000 -0.082 0.000 0.859 229 D CB 0.497 41.060 40.800 -0.395 0.000 1.067 229 D HN 0.579 nan 8.370 nan 0.000 0.484 230 L N 4.850 126.019 121.223 -0.089 0.000 2.965 230 L HA 0.274 4.613 4.340 -0.001 0.000 0.254 230 L C 1.947 178.706 176.870 -0.184 0.000 1.220 230 L CA -0.323 54.451 54.840 -0.109 0.000 1.023 230 L CB 0.045 42.074 42.059 -0.051 0.000 1.355 230 L HN 0.505 nan 8.230 nan 0.000 0.545 231 I N 0.691 121.086 120.570 -0.291 0.000 2.423 231 I HA -0.185 3.985 4.170 -0.001 0.000 0.254 231 I C 2.023 177.904 176.117 -0.392 0.000 1.151 231 I CA 1.435 62.525 61.300 -0.350 0.000 1.421 231 I CB 0.253 37.959 38.000 -0.489 0.000 1.079 231 I HN 0.364 nan 8.210 nan 0.000 0.431 232 G N -0.515 108.000 108.800 -0.474 0.000 2.920 232 G HA2 -0.131 3.828 3.960 -0.001 0.000 0.208 232 G HA3 -0.131 3.828 3.960 -0.001 0.000 0.208 232 G C 1.300 176.115 174.900 -0.142 0.000 1.159 232 G CA 0.103 45.025 45.100 -0.297 0.000 0.784 232 G HN 0.424 nan 8.290 nan 0.000 0.535 233 E N -0.143 119.936 120.200 -0.202 0.000 2.072 233 E HA -0.066 4.283 4.350 -0.001 0.000 0.190 233 E C 1.418 177.738 176.600 -0.467 0.000 0.982 233 E CA 0.781 56.985 56.400 -0.328 0.000 0.803 233 E CB 0.120 29.588 29.700 -0.386 0.000 0.755 233 E HN 0.471 nan 8.360 nan 0.000 0.453 234 H N -1.856 117.206 119.070 -0.014 0.000 3.233 234 H HA 0.281 4.836 4.556 -0.001 0.000 0.263 234 H C 0.303 175.644 175.328 0.022 0.000 1.168 234 H CA 0.383 56.434 56.048 0.006 0.000 1.159 234 H CB 0.776 30.535 29.762 -0.004 0.000 1.593 234 H HN 0.055 nan 8.280 nan 0.000 0.580 235 G N 1.000 109.857 108.800 0.095 0.000 2.476 235 G HA2 0.396 4.355 3.960 -0.001 0.000 0.286 235 G HA3 0.396 4.355 3.960 -0.001 0.000 0.286 235 G C -0.329 174.682 174.900 0.185 0.000 1.177 235 G CA -0.277 44.897 45.100 0.123 0.000 0.870 235 G HN 0.022 nan 8.290 nan 0.000 0.528 236 V N 3.429 123.452 119.914 0.181 0.000 2.333 236 V HA 0.279 4.398 4.120 -0.001 0.000 0.274 236 V C -1.742 174.422 176.094 0.118 0.000 1.028 236 V CA -1.505 60.888 62.300 0.153 0.000 0.851 236 V CB 1.354 33.239 31.823 0.103 0.000 1.000 236 V HN 0.654 nan 8.190 nan 0.000 0.456 237 P HA 0.076 nan 4.420 nan 0.000 0.268 237 P C -0.525 176.624 177.300 -0.252 0.000 1.204 237 P CA 0.151 63.081 63.100 -0.283 0.000 0.768 237 P CB 1.106 32.724 31.700 -0.138 0.000 0.842 238 V N 4.962 124.590 119.914 -0.477 0.000 2.333 238 V HA 0.162 4.282 4.120 -0.001 0.000 0.274 238 V C 0.800 176.633 176.094 -0.434 0.000 1.028 238 V CA 0.167 62.300 62.300 -0.279 0.000 0.851 238 V CB 0.060 31.764 31.823 -0.198 0.000 1.000 238 V HN 0.456 nan 8.190 nan 0.000 0.456 239 F N 1.446 121.356 119.950 -0.067 0.000 2.717 239 F HA 0.320 4.847 4.527 -0.001 0.000 0.297 239 F C 1.182 176.982 175.800 -0.001 0.000 1.113 239 F CA -0.035 57.915 58.000 -0.083 0.000 1.319 239 F CB 0.772 39.759 39.000 -0.022 0.000 1.097 239 F HN 0.411 nan 8.300 nan 0.000 0.595 240 E N 0.424 120.728 120.200 0.174 0.000 2.186 240 E HA 0.373 4.722 4.350 -0.001 0.000 0.255 240 E C -0.087 176.562 176.600 0.082 0.000 0.881 240 E CA -0.506 55.980 56.400 0.143 0.000 0.752 240 E CB 1.407 31.200 29.700 0.155 0.000 1.176 240 E HN 0.134 nan 8.360 nan 0.000 0.421 241 G N 2.265 111.109 108.800 0.075 0.000 2.355 241 G HA2 0.322 4.282 3.960 -0.001 0.000 0.276 241 G HA3 0.322 4.282 3.960 -0.001 0.000 0.276 241 G C 0.126 175.059 174.900 0.054 0.000 1.198 241 G CA -0.136 45.000 45.100 0.060 0.000 0.876 241 G HN 0.371 nan 8.290 nan 0.000 0.478 242 T N -0.526 114.050 114.554 0.036 0.000 2.912 242 T HA 0.735 5.085 4.350 -0.001 0.000 0.288 242 T C -0.354 174.356 174.700 0.017 0.000 1.030 242 T CA -0.837 61.281 62.100 0.031 0.000 1.020 242 T CB 1.939 70.825 68.868 0.030 0.000 1.056 242 T HN 0.321 nan 8.240 nan 0.000 0.480 243 I N 1.433 122.012 120.570 0.016 0.000 2.497 243 I HA 0.515 4.685 4.170 -0.001 0.000 0.284 243 I C 0.947 177.069 176.117 0.008 0.000 1.060 243 I CA -0.662 60.642 61.300 0.006 0.000 1.071 243 I CB 1.575 39.578 38.000 0.005 0.000 1.216 243 I HN 1.158 nan 8.210 nan 0.000 0.442 244 G N 4.099 112.902 108.800 0.005 0.000 2.221 244 G HA2 -0.150 3.809 3.960 -0.001 0.000 0.265 244 G HA3 -0.150 3.809 3.960 -0.001 0.000 0.265 244 G C 1.004 175.910 174.900 0.011 0.000 1.041 244 G CA 0.517 45.621 45.100 0.006 0.000 0.807 244 G HN 1.521 nan 8.290 nan 0.000 0.502 245 G N -1.140 107.669 108.800 0.014 0.000 2.205 245 G HA2 -0.279 3.681 3.960 -0.001 0.000 0.261 245 G HA3 -0.279 3.681 3.960 -0.001 0.000 0.261 245 G C 0.215 175.128 174.900 0.021 0.000 0.980 245 G CA 1.316 46.427 45.100 0.018 0.000 0.632 245 G HN 1.480 nan 8.290 nan 0.000 0.533 246 E N 0.532 120.744 120.200 0.021 0.000 2.227 246 E HA 0.494 4.843 4.350 -0.001 0.000 0.282 246 E C 0.239 176.858 176.600 0.031 0.000 1.015 246 E CA -0.718 55.696 56.400 0.024 0.000 0.823 246 E CB 1.245 30.957 29.700 0.020 0.000 1.081 246 E HN 0.085 nan 8.360 nan 0.000 0.396 247 V N 5.798 125.735 119.914 0.038 0.000 2.479 247 V HA -0.009 4.110 4.120 -0.001 0.000 0.281 247 V C 1.098 177.221 176.094 0.048 0.000 1.031 247 V CA 0.182 62.511 62.300 0.050 0.000 1.038 247 V CB 0.839 32.697 31.823 0.059 0.000 0.981 247 V HN 0.700 nan 8.190 nan 0.000 0.478 248 V N 2.363 122.309 119.914 0.053 0.000 3.604 248 V HA 0.546 4.665 4.120 -0.001 0.000 0.277 248 V C 0.374 176.506 176.094 0.064 0.000 1.399 248 V CA 0.050 62.381 62.300 0.052 0.000 1.034 248 V CB 0.205 32.057 31.823 0.048 0.000 0.824 248 V HN 0.751 nan 8.190 nan 0.000 0.439 249 R N 0.285 120.831 120.500 0.076 0.000 2.664 249 R HA 0.608 4.948 4.340 -0.001 0.000 0.266 249 R C -1.701 174.653 176.300 0.089 0.000 1.046 249 R CA -0.187 55.961 56.100 0.080 0.000 0.885 249 R CB 1.765 32.125 30.300 0.100 0.000 1.254 249 R HN 0.453 nan 8.270 nan 0.000 0.465 250 E N 0.740 120.989 120.200 0.082 0.000 2.317 250 E HA 0.488 4.837 4.350 -0.001 0.000 0.270 250 E C -0.431 176.171 176.600 0.002 0.000 0.885 250 E CA -1.048 55.413 56.400 0.101 0.000 0.760 250 E CB 2.126 31.955 29.700 0.214 0.000 1.227 250 E HN 0.734 nan 8.360 nan 0.000 0.434 251 G N 0.611 109.368 108.800 -0.072 0.000 2.516 251 G HA2 0.452 4.411 3.960 -0.001 0.000 0.276 251 G HA3 0.452 4.411 3.960 -0.001 0.000 0.276 251 G C -0.674 174.087 174.900 -0.232 0.000 1.390 251 G CA -0.268 44.734 45.100 -0.162 0.000 1.050 251 G HN 0.477 nan 8.290 nan 0.000 0.519 252 A N -1.210 121.528 122.820 -0.137 0.000 2.260 252 A HA 0.582 4.902 4.320 -0.001 0.000 0.314 252 A C -0.822 176.701 177.584 -0.103 0.000 1.257 252 A CA -0.623 51.360 52.037 -0.091 0.000 0.871 252 A CB 0.438 19.456 19.000 0.030 0.000 1.166 252 A HN 0.590 nan 8.150 nan 0.000 0.522 253 Y N 2.450 122.815 120.300 0.108 0.000 2.775 253 Y HA 0.295 4.844 4.550 -0.001 0.000 0.349 253 Y C 1.627 177.529 175.900 0.004 0.000 1.094 253 Y CA 0.046 58.139 58.100 -0.013 0.000 1.467 253 Y CB -0.222 38.188 38.460 -0.084 0.000 1.272 253 Y HN 0.744 nan 8.280 nan 0.000 0.515 254 G N 0.021 108.902 108.800 0.134 0.000 2.667 254 G HA2 0.034 3.993 3.960 -0.001 0.000 0.250 254 G HA3 0.034 3.993 3.960 -0.001 0.000 0.250 254 G C 0.775 175.725 174.900 0.084 0.000 1.212 254 G CA -0.310 44.851 45.100 0.102 0.000 0.874 254 G HN 0.272 nan 8.290 nan 0.000 0.561 255 E N -0.369 119.869 120.200 0.064 0.000 2.400 255 E HA 0.019 4.368 4.350 -0.001 0.000 0.195 255 E C 0.587 177.217 176.600 0.050 0.000 1.012 255 E CA 0.361 56.791 56.400 0.050 0.000 0.875 255 E CB 0.315 30.038 29.700 0.037 0.000 0.859 255 E HN 0.378 nan 8.360 nan 0.000 0.498 256 K N 1.407 121.838 120.400 0.052 0.000 2.312 256 K HA 0.296 4.615 4.320 -0.001 0.000 0.287 256 K C 0.064 176.697 176.600 0.055 0.000 1.062 256 K CA -0.077 56.235 56.287 0.042 0.000 0.934 256 K CB 1.025 33.542 32.500 0.028 0.000 1.027 256 K HN -0.056 nan 8.250 nan 0.000 0.478 257 I N 4.796 125.399 120.570 0.054 0.000 2.304 257 I HA 0.145 4.315 4.170 -0.001 0.000 0.291 257 I C 0.238 176.394 176.117 0.065 0.000 1.018 257 I CA -0.778 60.566 61.300 0.074 0.000 1.260 257 I CB 1.021 39.065 38.000 0.073 0.000 1.390 257 I HN 0.309 nan 8.210 nan 0.000 0.475 258 V N 2.823 122.793 119.914 0.093 0.000 3.155 258 V HA 0.879 4.998 4.120 -0.001 0.000 0.313 258 V C 0.578 176.758 176.094 0.142 0.000 1.162 258 V CA -0.663 61.706 62.300 0.115 0.000 1.048 258 V CB 1.497 33.409 31.823 0.147 0.000 1.092 258 V HN 0.971 nan 8.190 nan 0.000 0.447 259 A N 1.237 124.145 122.820 0.145 0.000 2.791 259 A HA -0.222 4.097 4.320 -0.001 0.000 0.292 259 A C 1.030 178.651 177.584 0.061 0.000 1.487 259 A CA 1.469 53.548 52.037 0.071 0.000 0.760 259 A CB -2.706 16.304 19.000 0.016 0.000 1.031 259 A HN 2.060 nan 8.150 nan 0.000 0.503 260 N N -0.230 118.508 118.700 0.063 0.000 2.409 260 N HA 0.101 4.840 4.740 -0.001 0.000 0.179 260 N C 0.336 175.874 175.510 0.047 0.000 1.032 260 N CA 1.058 54.138 53.050 0.050 0.000 0.898 260 N CB 0.122 38.635 38.487 0.044 0.000 0.971 260 N HN 0.532 nan 8.380 nan 0.000 0.441 261 D N -0.067 120.377 120.400 0.074 0.000 2.462 261 D HA 0.381 5.020 4.640 -0.001 0.000 0.245 261 D C -1.345 175.049 176.300 0.155 0.000 1.122 261 D CA -0.504 53.582 54.000 0.143 0.000 0.864 261 D CB 0.689 41.584 40.800 0.158 0.000 1.098 261 D HN 0.209 nan 8.370 nan 0.000 0.541 262 I N 2.678 123.358 120.570 0.184 0.000 2.447 262 I HA 0.385 4.555 4.170 -0.001 0.000 0.287 262 I C -0.462 175.759 176.117 0.173 0.000 1.023 262 I CA -0.701 60.685 61.300 0.144 0.000 1.083 262 I CB 1.887 39.939 38.000 0.088 0.000 1.245 262 I HN 0.331 nan 8.210 nan 0.000 0.434 263 S N 5.976 121.667 115.700 -0.014 0.000 2.541 263 S HA 0.742 5.211 4.470 -0.001 0.000 0.280 263 S C -1.025 173.215 174.600 -0.600 0.000 1.112 263 S CA -0.744 57.175 58.200 -0.469 0.000 0.925 263 S CB 2.533 65.096 63.200 -1.062 0.000 1.067 263 S HN 0.461 nan 8.310 nan 0.000 0.479 264 I N 1.924 121.785 120.570 -1.181 0.000 2.441 264 I HA 0.819 4.988 4.170 -0.001 0.000 0.295 264 I C -1.815 173.690 176.117 -1.020 0.000 0.994 264 I CA -0.701 59.981 61.300 -1.031 0.000 1.144 264 I CB 0.949 38.060 38.000 -1.481 0.000 1.314 264 I HN 0.849 nan 8.210 nan 0.000 0.445 265 W N 6.425 127.519 121.300 -0.343 0.000 2.936 265 W HA 0.597 5.256 4.660 -0.001 0.000 0.338 265 W C -1.004 175.539 176.519 0.039 0.000 1.121 265 W CA -0.669 56.598 57.345 -0.131 0.000 1.209 265 W CB 0.981 30.340 29.460 -0.170 0.000 1.420 265 W HN 0.234 nan 8.180 nan 0.000 0.516 266 L N 4.497 125.955 121.223 0.391 0.000 2.461 266 L HA 0.120 4.459 4.340 -0.001 0.000 0.272 266 L C -0.857 176.110 176.870 0.161 0.000 1.197 266 L CA -1.200 53.828 54.840 0.312 0.000 0.836 266 L CB 0.865 43.024 42.059 0.165 0.000 1.105 266 L HN 0.242 nan 8.230 nan 0.000 0.477 267 P HA 0.073 nan 4.420 nan 0.000 0.249 267 P C 0.332 177.867 177.300 0.392 0.000 1.229 267 P CA 0.502 63.594 63.100 -0.012 0.000 0.788 267 P CB 0.604 32.076 31.700 -0.381 0.000 1.072 268 G N -0.847 108.159 108.800 0.344 0.000 2.599 268 G HA2 0.152 4.111 3.960 -0.001 0.000 0.235 268 G HA3 0.152 4.111 3.960 -0.001 0.000 0.235 268 G C -1.541 173.424 174.900 0.109 0.000 3.235 268 G CA -0.248 45.075 45.100 0.372 0.000 0.824 268 G HN 0.269 nan 8.290 nan 0.000 0.510 269 V N 1.614 121.428 119.914 -0.168 0.000 2.686 269 V HA 0.873 4.992 4.120 -0.001 0.000 0.306 269 V C -0.802 175.111 176.094 -0.302 0.000 1.065 269 V CA -1.055 60.911 62.300 -0.557 0.000 0.894 269 V CB 1.823 32.811 31.823 -1.392 0.000 1.004 269 V HN 0.823 nan 8.190 nan 0.000 0.424 270 L N 5.929 127.000 121.223 -0.254 0.000 2.322 270 L HA 0.654 4.993 4.340 -0.001 0.000 0.279 270 L C -0.308 176.536 176.870 -0.043 0.000 1.036 270 L CA 0.086 54.879 54.840 -0.078 0.000 0.807 270 L CB 1.384 43.483 42.059 0.068 0.000 1.226 270 L HN 0.802 nan 8.230 nan 0.000 0.433 271 K N 4.101 124.521 120.400 0.034 0.000 2.413 271 K HA 0.632 4.952 4.320 -0.001 0.000 0.257 271 K C -1.969 174.613 176.600 -0.031 0.000 0.946 271 K CA -0.651 55.635 56.287 -0.002 0.000 0.823 271 K CB 1.562 34.155 32.500 0.155 0.000 1.109 271 K HN 0.494 nan 8.250 nan 0.000 0.427 272 V N 3.858 123.700 119.914 -0.119 0.000 2.444 272 V HA 0.356 4.475 4.120 -0.001 0.000 0.294 272 V C -0.864 175.184 176.094 -0.076 0.000 1.022 272 V CA -0.950 61.299 62.300 -0.086 0.000 0.850 272 V CB 1.301 33.013 31.823 -0.185 0.000 0.992 272 V HN 0.828 nan 8.190 nan 0.000 0.426 273 N N 6.276 124.970 118.700 -0.010 0.000 2.371 273 N HA 0.590 5.329 4.740 -0.001 0.000 0.291 273 N C -3.149 172.384 175.510 0.037 0.000 1.053 273 N CA -1.437 51.612 53.050 -0.002 0.000 0.870 273 N CB 3.688 42.173 38.487 -0.002 0.000 1.503 273 N HN 0.347 nan 8.380 nan 0.000 0.485 274 P HA 0.459 nan 4.420 nan 0.000 0.287 274 P C -1.443 175.906 177.300 0.081 0.000 1.270 274 P CA -0.312 62.791 63.100 0.005 0.000 0.844 274 P CB 1.275 32.959 31.700 -0.027 0.000 1.068 275 F N 2.515 122.346 119.950 -0.198 0.000 2.690 275 F HA 0.287 4.813 4.527 -0.001 0.000 0.311 275 F C -2.256 173.363 175.800 -0.302 0.000 1.111 275 F CA -1.728 56.125 58.000 -0.244 0.000 1.003 275 F CB 2.261 41.130 39.000 -0.217 0.000 1.283 275 F HN 0.129 nan 8.300 nan 0.000 0.442 276 P HA 0.078 nan 4.420 nan 0.000 0.255 276 P C -0.732 175.993 177.300 -0.959 0.000 1.248 276 P CA 0.626 62.731 63.100 -1.658 0.000 0.807 276 P CB 0.235 31.180 31.700 -1.258 0.000 1.150 277 N N -0.222 118.040 118.700 -0.730 0.000 2.262 277 N HA 0.329 5.068 4.740 -0.001 0.000 0.295 277 N C -2.241 173.115 175.510 -0.256 0.000 1.161 277 N CA -2.418 50.363 53.050 -0.448 0.000 0.767 277 N CB 1.636 39.809 38.487 -0.522 0.000 1.499 277 N HN -0.392 nan 8.380 nan 0.000 0.476 278 P HA -0.124 nan 4.420 nan 0.000 0.221 278 P C -0.298 176.961 177.300 -0.068 0.000 1.141 278 P CA 1.250 64.309 63.100 -0.068 0.000 0.794 278 P CB 0.094 31.777 31.700 -0.027 0.000 0.764 279 D N -1.900 118.445 120.400 -0.092 0.000 2.424 279 D HA 0.066 4.705 4.640 -0.001 0.000 0.220 279 D C 0.560 176.788 176.300 -0.120 0.000 1.150 279 D CA 0.051 54.004 54.000 -0.078 0.000 0.831 279 D CB -0.300 40.476 40.800 -0.041 0.000 0.981 279 D HN 0.213 nan 8.370 nan 0.000 0.500 280 M N -2.211 117.291 119.600 -0.163 0.000 2.716 280 M HA 0.619 5.098 4.480 -0.001 0.000 0.278 280 M C -1.489 174.724 176.300 -0.147 0.000 1.281 280 M CA -1.023 54.173 55.300 -0.173 0.000 0.814 280 M CB 2.613 35.068 32.600 -0.241 0.000 1.719 280 M HN -0.293 nan 8.290 nan 0.000 0.457 281 M N 0.932 120.453 119.600 -0.132 0.000 2.644 281 M HA 0.484 4.964 4.480 -0.001 0.000 0.304 281 M C -1.230 174.919 176.300 -0.251 0.000 1.215 281 M CA -0.480 54.683 55.300 -0.229 0.000 0.871 281 M CB 3.028 35.388 32.600 -0.400 0.000 1.740 281 M HN 0.785 nan 8.290 nan 0.000 0.464 282 Q N 1.478 121.089 119.800 -0.314 0.000 2.330 282 Q HA 0.618 4.958 4.340 -0.001 0.000 0.269 282 Q C -2.099 173.705 176.000 -0.327 0.000 1.022 282 Q CA -0.404 55.317 55.803 -0.137 0.000 0.796 282 Q CB 1.471 30.273 28.738 0.107 0.000 1.271 282 Q HN 0.587 nan 8.270 nan 0.000 0.450 283 F N 2.750 122.808 119.950 0.180 0.000 2.460 283 F HA 0.351 4.877 4.527 -0.001 0.000 0.341 283 F C -0.402 175.443 175.800 0.076 0.000 1.130 283 F CA -0.670 57.353 58.000 0.039 0.000 0.962 283 F CB 1.637 40.700 39.000 0.105 0.000 1.171 283 F HN 0.462 nan 8.300 nan 0.000 0.436 284 E N 2.724 122.952 120.200 0.047 0.000 2.256 284 E HA 0.364 4.714 4.350 -0.001 0.000 0.268 284 E C -1.708 174.752 176.600 -0.234 0.000 0.877 284 E CA -0.902 55.561 56.400 0.104 0.000 0.757 284 E CB 2.025 31.819 29.700 0.156 0.000 1.183 284 E HN 0.509 nan 8.360 nan 0.000 0.418 285 W N 2.294 123.514 121.300 -0.133 0.000 2.516 285 W HA 0.324 4.983 4.660 -0.001 0.000 0.343 285 W C -0.893 175.518 176.519 -0.179 0.000 1.094 285 W CA -0.872 56.366 57.345 -0.179 0.000 1.250 285 W CB 1.563 31.025 29.460 0.003 0.000 1.308 285 W HN 0.611 nan 8.180 nan 0.000 0.588 286 Y N 0.971 121.606 120.300 0.558 0.000 2.749 286 Y HA 0.278 4.827 4.550 -0.001 0.000 0.343 286 Y C 0.143 176.323 175.900 0.467 0.000 1.015 286 Y CA -0.859 57.528 58.100 0.479 0.000 1.270 286 Y CB 0.136 38.716 38.460 0.200 0.000 1.097 286 Y HN -0.132 nan 8.280 nan 0.000 0.571 287 V N 4.616 124.871 119.914 0.568 0.000 2.455 287 V HA 0.258 4.377 4.120 -0.001 0.000 0.273 287 V C -2.233 173.960 176.094 0.165 0.000 1.045 287 V CA -2.199 60.295 62.300 0.323 0.000 0.976 287 V CB 0.985 32.994 31.823 0.311 0.000 0.993 287 V HN 0.400 nan 8.190 nan 0.000 0.475 288 P HA 0.278 nan 4.420 nan 0.000 0.271 288 P C 0.494 177.678 177.300 -0.193 0.000 1.233 288 P CA 0.210 63.193 63.100 -0.195 0.000 0.764 288 P CB 0.767 32.103 31.700 -0.607 0.000 0.825 289 I N 1.795 122.297 120.570 -0.113 0.000 2.685 289 I HA 0.054 4.224 4.170 -0.001 0.000 0.251 289 I C 0.707 176.758 176.117 -0.109 0.000 1.102 289 I CA 1.030 62.227 61.300 -0.172 0.000 1.442 289 I CB 0.111 37.941 38.000 -0.284 0.000 1.194 289 I HN 0.402 nan 8.210 nan 0.000 0.448 290 D N -1.173 119.196 120.400 -0.052 0.000 2.825 290 D HA -0.003 4.637 4.640 -0.001 0.000 0.327 290 D C 0.279 176.601 176.300 0.037 0.000 1.277 290 D CA -0.522 53.467 54.000 -0.019 0.000 0.950 290 D CB 0.068 40.859 40.800 -0.016 0.000 1.438 290 D HN 0.141 nan 8.370 nan 0.000 0.526 291 E N -0.636 119.592 120.200 0.048 0.000 2.338 291 E HA -0.117 4.232 4.350 -0.001 0.000 0.197 291 E C 0.231 176.889 176.600 0.097 0.000 1.007 291 E CA 0.781 57.232 56.400 0.084 0.000 0.849 291 E CB -0.393 29.347 29.700 0.066 0.000 0.774 291 E HN 0.318 nan 8.360 nan 0.000 0.506 292 N N 0.128 118.874 118.700 0.076 0.000 2.184 292 N HA 0.036 4.776 4.740 -0.001 0.000 0.206 292 N C -0.225 175.340 175.510 0.092 0.000 1.151 292 N CA 0.377 53.474 53.050 0.079 0.000 0.878 292 N CB 1.548 40.067 38.487 0.053 0.000 1.014 292 N HN 0.083 nan 8.380 nan 0.000 0.512 293 T N 0.373 114.981 114.554 0.090 0.000 2.883 293 T HA 0.350 4.699 4.350 -0.001 0.000 0.301 293 T C -1.721 173.055 174.700 0.126 0.000 1.158 293 T CA -0.573 61.567 62.100 0.067 0.000 1.007 293 T CB 1.569 70.411 68.868 -0.044 0.000 1.186 293 T HN 0.280 nan 8.240 nan 0.000 0.499 294 H N 0.886 119.976 119.070 0.034 0.000 3.008 294 H HA 0.446 5.001 4.556 -0.001 0.000 0.354 294 H C -1.975 173.413 175.328 0.099 0.000 1.252 294 H CA -0.734 55.363 56.048 0.082 0.000 1.117 294 H CB 0.522 30.443 29.762 0.264 0.000 1.857 294 H HN 0.508 nan 8.280 nan 0.000 0.547 295 Y N 1.181 121.646 120.300 0.275 0.000 2.313 295 Y HA 0.139 4.688 4.550 -0.001 0.000 0.332 295 Y C -0.262 175.943 175.900 0.507 0.000 1.071 295 Y CA -0.428 57.823 58.100 0.252 0.000 1.169 295 Y CB 0.567 39.150 38.460 0.205 0.000 1.192 295 Y HN 0.507 nan 8.280 nan 0.000 0.487 296 Y N 5.918 126.491 120.300 0.454 0.000 2.804 296 Y HA 0.272 4.821 4.550 -0.001 0.000 0.330 296 Y C -1.421 174.716 175.900 0.396 0.000 1.092 296 Y CA -2.281 56.108 58.100 0.482 0.000 1.315 296 Y CB -0.514 38.179 38.460 0.388 0.000 1.188 296 Y HN 0.514 nan 8.280 nan 0.000 0.512 297 F N 5.873 125.961 119.950 0.230 0.000 2.377 297 F HA 0.353 4.879 4.527 -0.001 0.000 0.360 297 F C -0.053 175.787 175.800 0.067 0.000 1.147 297 F CA -0.220 57.806 58.000 0.044 0.000 1.170 297 F CB 0.204 39.172 39.000 -0.053 0.000 1.339 297 F HN 0.433 nan 8.300 nan 0.000 0.552 298 Q N 3.315 122.991 119.800 -0.206 0.000 2.243 298 Q HA 0.498 4.837 4.340 -0.001 0.000 0.252 298 Q C -0.238 175.841 176.000 0.131 0.000 0.909 298 Q CA -0.659 55.112 55.803 -0.053 0.000 0.922 298 Q CB 1.791 30.413 28.738 -0.194 0.000 1.215 298 Q HN 0.642 nan 8.270 nan 0.000 0.427 299 T N -0.581 114.180 114.554 0.345 0.000 2.916 299 T HA 0.683 5.032 4.350 -0.001 0.000 0.305 299 T C -0.891 174.081 174.700 0.454 0.000 1.119 299 T CA -0.849 61.515 62.100 0.440 0.000 1.008 299 T CB 0.841 70.135 68.868 0.709 0.000 1.129 299 T HN 0.411 nan 8.240 nan 0.000 0.480 300 L N 1.840 123.295 121.223 0.385 0.000 2.362 300 L HA 0.774 5.114 4.340 -0.001 0.000 0.275 300 L C 0.460 177.570 176.870 0.400 0.000 0.998 300 L CA -0.990 54.066 54.840 0.360 0.000 0.820 300 L CB 2.125 44.413 42.059 0.381 0.000 1.270 300 L HN 1.052 nan 8.230 nan 0.000 0.415 301 G N 1.994 111.004 108.800 0.351 0.000 2.461 301 G HA2 0.631 4.590 3.960 -0.001 0.000 0.323 301 G HA3 0.631 4.590 3.960 -0.001 0.000 0.323 301 G C -1.409 173.481 174.900 -0.017 0.000 1.229 301 G CA -0.401 44.858 45.100 0.266 0.000 0.941 301 G HN 0.509 nan 8.290 nan 0.000 0.477 302 K N 2.669 122.887 120.400 -0.304 0.000 2.581 302 K HA 0.454 4.774 4.320 -0.001 0.000 0.249 302 K C -2.889 173.494 176.600 -0.361 0.000 0.966 302 K CA -1.610 54.391 56.287 -0.478 0.000 0.811 302 K CB 2.910 34.785 32.500 -1.041 0.000 1.223 302 K HN 0.195 nan 8.250 nan 0.000 0.438 303 P HA 0.032 nan 4.420 nan 0.000 0.265 303 P C -1.090 176.123 177.300 -0.145 0.000 1.193 303 P CA -0.292 62.727 63.100 -0.135 0.000 0.765 303 P CB 0.478 32.128 31.700 -0.084 0.000 0.823 304 C N 3.173 122.407 119.300 -0.109 0.000 2.516 304 C HA 0.505 4.964 4.460 -0.001 0.000 0.338 304 C C 1.420 176.382 174.990 -0.047 0.000 1.132 304 C CA -0.148 58.825 59.018 -0.074 0.000 1.310 304 C CB 1.005 28.707 27.740 -0.064 0.000 1.898 304 C HN 0.637 nan 8.230 nan 0.000 0.452 305 A N 3.170 125.970 122.820 -0.032 0.000 2.072 305 A HA 0.127 4.447 4.320 -0.001 0.000 0.216 305 A C 0.775 178.348 177.584 -0.018 0.000 1.156 305 A CA 1.194 53.216 52.037 -0.025 0.000 0.701 305 A CB -0.199 18.789 19.000 -0.020 0.000 0.816 305 A HN 0.987 nan 8.150 nan 0.000 0.458 306 N N -2.405 116.289 118.700 -0.011 0.000 3.343 306 N HA 0.407 5.146 4.740 -0.001 0.000 0.330 306 N C -0.531 174.980 175.510 0.002 0.000 1.560 306 N CA -0.274 52.773 53.050 -0.005 0.000 0.752 306 N CB 0.078 38.564 38.487 -0.001 0.000 1.863 306 N HN -0.176 nan 8.380 nan 0.000 0.636 307 D N -1.092 119.311 120.400 0.004 0.000 2.249 307 D HA 0.030 4.669 4.640 -0.001 0.000 0.205 307 D C 0.799 177.110 176.300 0.019 0.000 0.962 307 D CA 0.847 54.853 54.000 0.010 0.000 0.860 307 D CB 0.122 40.925 40.800 0.005 0.000 0.955 307 D HN 0.581 nan 8.370 nan 0.000 0.505 308 E N 0.692 120.902 120.200 0.018 0.000 2.047 308 E HA -0.115 4.235 4.350 -0.001 0.000 0.191 308 E C 1.808 178.432 176.600 0.040 0.000 0.987 308 E CA 0.794 57.209 56.400 0.024 0.000 0.799 308 E CB -0.093 29.619 29.700 0.019 0.000 0.752 308 E HN 0.291 nan 8.360 nan 0.000 0.449 309 E N 0.538 120.761 120.200 0.038 0.000 2.077 309 E HA -0.165 4.184 4.350 -0.001 0.000 0.193 309 E C 2.108 178.766 176.600 0.095 0.000 0.989 309 E CA 0.875 57.307 56.400 0.055 0.000 0.800 309 E CB -0.005 29.710 29.700 0.025 0.000 0.746 309 E HN 0.122 nan 8.360 nan 0.000 0.452 310 R N 0.528 121.074 120.500 0.077 0.000 2.096 310 R HA -0.161 4.178 4.340 -0.001 0.000 0.235 310 R C 2.284 178.660 176.300 0.128 0.000 1.127 310 R CA 1.426 57.595 56.100 0.116 0.000 0.968 310 R CB -0.150 30.187 30.300 0.061 0.000 0.861 310 R HN -0.079 nan 8.270 nan 0.000 0.440 311 K N 1.631 122.079 120.400 0.080 0.000 2.025 311 K HA -0.144 4.175 4.320 -0.001 0.000 0.207 311 K C 1.889 178.535 176.600 0.076 0.000 1.049 311 K CA 1.648 57.971 56.287 0.059 0.000 0.933 311 K CB -0.121 32.401 32.500 0.036 0.000 0.714 311 K HN -0.045 nan 8.250 nan 0.000 0.438 312 K N -0.843 119.614 120.400 0.096 0.000 2.026 312 K HA -0.220 4.099 4.320 -0.001 0.000 0.208 312 K C 2.186 178.889 176.600 0.172 0.000 1.048 312 K CA 1.605 57.956 56.287 0.107 0.000 0.929 312 K CB -0.474 32.088 32.500 0.104 0.000 0.713 312 K HN 0.252 nan 8.250 nan 0.000 0.439 313 Y N 2.341 122.691 120.300 0.083 0.000 2.097 313 Y HA -0.254 4.295 4.550 -0.001 0.000 0.282 313 Y C 2.305 178.306 175.900 0.168 0.000 1.152 313 Y CA 2.110 60.293 58.100 0.139 0.000 1.136 313 Y CB -0.527 37.992 38.460 0.097 0.000 0.975 313 Y HN 0.217 nan 8.280 nan 0.000 0.498 314 E N 0.357 120.555 120.200 -0.003 0.000 2.118 314 E HA -0.270 4.079 4.350 -0.001 0.000 0.195 314 E C 1.929 178.527 176.600 -0.004 0.000 0.992 314 E CA 1.903 58.251 56.400 -0.086 0.000 0.804 314 E CB -0.141 29.540 29.700 -0.032 0.000 0.741 314 E HN 0.744 nan 8.360 nan 0.000 0.458 315 Q N -0.161 119.646 119.800 0.012 0.000 2.083 315 Q HA -0.110 4.230 4.340 -0.001 0.000 0.198 315 Q C 2.175 178.148 176.000 -0.045 0.000 0.969 315 Q CA 1.199 56.996 55.803 -0.009 0.000 0.838 315 Q CB -0.023 28.712 28.738 -0.004 0.000 0.900 315 Q HN 0.381 nan 8.270 nan 0.000 0.436 316 E N 0.334 120.521 120.200 -0.022 0.000 2.077 316 E HA -0.188 4.162 4.350 -0.001 0.000 0.193 316 E C 1.716 178.195 176.600 -0.201 0.000 0.989 316 E CA 0.881 57.203 56.400 -0.131 0.000 0.800 316 E CB -0.179 29.570 29.700 0.080 0.000 0.746 316 E HN 0.224 nan 8.360 nan 0.000 0.452 317 F N 2.496 122.351 119.950 -0.158 0.000 2.069 317 F HA -0.221 4.306 4.527 -0.001 0.000 0.298 317 F C 2.215 177.948 175.800 -0.111 0.000 1.113 317 F CA 1.578 59.518 58.000 -0.100 0.000 1.214 317 F CB 0.049 38.860 39.000 -0.315 0.000 0.978 317 F HN -0.128 nan 8.300 nan 0.000 0.474 318 E N 0.028 120.178 120.200 -0.085 0.000 2.150 318 E HA -0.150 4.200 4.350 -0.001 0.000 0.193 318 E C 2.394 178.870 176.600 -0.207 0.000 0.985 318 E CA 1.430 57.736 56.400 -0.158 0.000 0.814 318 E CB -0.598 29.089 29.700 -0.022 0.000 0.752 318 E HN 0.562 nan 8.360 nan 0.000 0.466 319 S N -0.438 115.139 115.700 -0.205 0.000 2.458 319 S HA 0.073 4.542 4.470 -0.001 0.000 0.223 319 S C 1.842 176.273 174.600 -0.282 0.000 1.019 319 S CA 0.706 58.780 58.200 -0.210 0.000 0.937 319 S CB 0.511 63.603 63.200 -0.180 0.000 0.788 319 S HN 0.088 nan 8.310 nan 0.000 0.511 320 K N -0.369 119.780 120.400 -0.418 0.000 2.524 320 K HA 0.242 4.561 4.320 -0.001 0.000 0.210 320 K C 1.523 177.892 176.600 -0.385 0.000 1.340 320 K CA 0.052 56.029 56.287 -0.517 0.000 0.880 320 K CB -0.436 31.531 32.500 -0.888 0.000 1.616 320 K HN 0.360 nan 8.250 nan 0.000 0.457 321 W N 2.519 123.701 121.300 -0.197 0.000 2.338 321 W HA -0.141 4.519 4.660 -0.001 0.000 0.304 321 W C 2.253 178.569 176.519 -0.338 0.000 1.212 321 W CA 0.975 58.194 57.345 -0.210 0.000 1.264 321 W CB 0.009 29.412 29.460 -0.094 0.000 1.142 321 W HN 0.212 nan 8.180 nan 0.000 0.512 322 K N 0.557 120.679 120.400 -0.464 0.000 2.001 322 K HA -0.172 4.148 4.320 -0.001 0.000 0.208 322 K C -0.468 176.018 176.600 -0.190 0.000 1.048 322 K CA 1.712 57.673 56.287 -0.543 0.000 0.932 322 K CB -1.311 30.645 32.500 -0.907 0.000 0.715 322 K HN -0.025 nan 8.250 nan 0.000 0.437 323 P HA -0.150 nan 4.420 nan 0.000 0.218 323 P C 1.567 178.872 177.300 0.008 0.000 1.152 323 P CA 1.382 64.444 63.100 -0.064 0.000 0.826 323 P CB -0.035 31.612 31.700 -0.088 0.000 0.790 324 M N -1.247 118.359 119.600 0.010 0.000 2.287 324 M HA 0.065 4.545 4.480 -0.001 0.000 0.266 324 M C 1.851 178.248 176.300 0.163 0.000 1.079 324 M CA 1.437 56.782 55.300 0.075 0.000 1.146 324 M CB -0.071 32.553 32.600 0.039 0.000 1.374 324 M HN -0.108 nan 8.290 nan 0.000 0.435 325 A N 0.230 123.156 122.820 0.178 0.000 1.997 325 A HA 0.137 4.456 4.320 -0.001 0.000 0.214 325 A C 1.767 179.520 177.584 0.283 0.000 1.458 325 A CA 0.073 52.233 52.037 0.206 0.000 0.692 325 A CB -0.841 18.215 19.000 0.092 0.000 1.145 325 A HN 0.414 nan 8.150 nan 0.000 0.515 326 L N -0.162 121.187 121.223 0.210 0.000 2.089 326 L HA -0.270 4.070 4.340 -0.001 0.000 0.213 326 L C 2.470 179.488 176.870 0.247 0.000 1.079 326 L CA 2.099 57.073 54.840 0.222 0.000 0.758 326 L CB -0.574 41.561 42.059 0.127 0.000 0.891 326 L HN 0.560 nan 8.230 nan 0.000 0.433 327 E N -0.943 119.370 120.200 0.189 0.000 2.152 327 E HA 0.008 4.357 4.350 -0.001 0.000 0.195 327 E C 2.221 178.953 176.600 0.220 0.000 0.934 327 E CA 0.613 57.128 56.400 0.192 0.000 0.869 327 E CB -0.291 29.479 29.700 0.116 0.000 0.842 327 E HN 0.405 nan 8.360 nan 0.000 0.472 328 G N 0.780 109.700 108.800 0.200 0.000 2.450 328 G HA2 -0.256 3.704 3.960 -0.001 0.000 0.220 328 G HA3 -0.256 3.704 3.960 -0.001 0.000 0.220 328 G C 1.254 176.333 174.900 0.299 0.000 1.130 328 G CA 0.590 45.817 45.100 0.212 0.000 0.760 328 G HN 0.147 nan 8.290 nan 0.000 0.557 329 F N 0.932 120.997 119.950 0.192 0.000 2.298 329 F HA 0.226 4.753 4.527 -0.001 0.000 0.282 329 F C 2.287 178.259 175.800 0.286 0.000 1.045 329 F CA 0.794 58.922 58.000 0.213 0.000 1.280 329 F CB -0.043 39.071 39.000 0.191 0.000 1.114 329 F HN 0.101 nan 8.300 nan 0.000 0.546 330 N N 0.359 119.369 118.700 0.516 0.000 2.512 330 N HA -0.138 4.601 4.740 -0.001 0.000 0.183 330 N C 1.117 176.824 175.510 0.330 0.000 1.073 330 N CA 0.467 53.795 53.050 0.465 0.000 0.911 330 N CB -0.164 38.697 38.487 0.624 0.000 0.964 330 N HN 0.195 nan 8.380 nan 0.000 0.447 331 N N 1.248 120.122 118.700 0.290 0.000 2.149 331 N HA -0.134 4.605 4.740 -0.001 0.000 0.188 331 N C 0.869 176.492 175.510 0.188 0.000 1.019 331 N CA 0.990 54.194 53.050 0.256 0.000 0.857 331 N CB -0.173 38.467 38.487 0.254 0.000 0.997 331 N HN 0.278 nan 8.380 nan 0.000 0.426 332 D N 0.724 121.184 120.400 0.098 0.000 2.219 332 D HA -0.103 4.536 4.640 -0.001 0.000 0.205 332 D C 0.964 176.857 176.300 -0.679 0.000 0.970 332 D CA 0.713 54.570 54.000 -0.240 0.000 0.851 332 D CB -0.084 40.592 40.800 -0.207 0.000 0.943 332 D HN 0.314 nan 8.370 nan 0.000 0.488 333 D N 0.599 120.839 120.400 -0.267 0.000 2.144 333 D HA -0.068 4.571 4.640 -0.001 0.000 0.200 333 D C 2.347 178.472 176.300 -0.291 0.000 0.978 333 D CA 0.296 54.138 54.000 -0.263 0.000 0.833 333 D CB 0.094 40.870 40.800 -0.040 0.000 0.961 333 D HN 0.303 nan 8.370 nan 0.000 0.470 334 I N 1.476 121.953 120.570 -0.154 0.000 2.127 334 I HA -0.225 3.945 4.170 -0.001 0.000 0.241 334 I C 2.726 178.847 176.117 0.007 0.000 1.075 334 I CA 1.024 62.302 61.300 -0.037 0.000 1.334 334 I CB -0.463 37.606 38.000 0.116 0.000 1.040 334 I HN 0.237 nan 8.210 nan 0.000 0.405 335 W N 1.540 122.845 121.300 0.009 0.000 2.519 335 W HA 0.146 4.805 4.660 -0.001 0.000 0.266 335 W C 2.213 178.722 176.519 -0.016 0.000 1.253 335 W CA 0.643 57.989 57.345 0.001 0.000 1.274 335 W CB -0.987 28.473 29.460 0.001 0.000 1.114 335 W HN 0.054 nan 8.180 nan 0.000 0.596 336 A N 2.247 124.724 122.820 -0.573 0.000 1.898 336 A HA -0.158 4.162 4.320 -0.001 0.000 0.216 336 A C 2.239 179.706 177.584 -0.196 0.000 1.181 336 A CA 1.735 53.476 52.037 -0.493 0.000 0.620 336 A CB -0.775 17.839 19.000 -0.643 0.000 0.819 336 A HN 0.297 nan 8.150 nan 0.000 0.442 337 R N -0.161 120.232 120.500 -0.178 0.000 2.073 337 R HA -0.136 4.204 4.340 -0.001 0.000 0.234 337 R C 2.070 178.361 176.300 -0.015 0.000 1.134 337 R CA 1.626 57.658 56.100 -0.113 0.000 0.952 337 R CB -0.398 29.847 30.300 -0.092 0.000 0.850 337 R HN 0.668 nan 8.270 nan 0.000 0.433 338 E N 0.638 120.865 120.200 0.045 0.000 2.153 338 E HA -0.160 4.189 4.350 -0.001 0.000 0.194 338 E C 1.962 178.618 176.600 0.093 0.000 0.988 338 E CA 1.041 57.494 56.400 0.088 0.000 0.811 338 E CB -0.094 29.683 29.700 0.129 0.000 0.746 338 E HN 0.379 nan 8.360 nan 0.000 0.466 339 A N 0.729 123.612 122.820 0.106 0.000 2.067 339 A HA -0.102 4.217 4.320 -0.001 0.000 0.219 339 A C 2.003 179.630 177.584 0.071 0.000 1.158 339 A CA 1.012 53.112 52.037 0.105 0.000 0.661 339 A CB -0.260 18.828 19.000 0.146 0.000 0.801 339 A HN 0.153 nan 8.150 nan 0.000 0.452 340 M N -0.880 118.758 119.600 0.063 0.000 2.502 340 M HA 0.006 4.486 4.480 -0.001 0.000 0.243 340 M C 1.670 178.080 176.300 0.183 0.000 1.130 340 M CA 0.154 55.531 55.300 0.128 0.000 1.055 340 M CB 0.087 32.745 32.600 0.098 0.000 1.457 340 M HN 0.228 nan 8.290 nan 0.000 0.488 341 V N 0.958 120.938 119.914 0.109 0.000 2.252 341 V HA -0.327 3.792 4.120 -0.001 0.000 0.249 341 V C 1.792 177.949 176.094 0.104 0.000 1.056 341 V CA 2.131 64.491 62.300 0.101 0.000 1.022 341 V CB -0.643 31.226 31.823 0.076 0.000 0.641 341 V HN 0.427 nan 8.190 nan 0.000 0.445 342 D N -0.580 119.873 120.400 0.089 0.000 2.116 342 D HA -0.205 4.434 4.640 -0.001 0.000 0.193 342 D C 1.895 178.234 176.300 0.065 0.000 0.998 342 D CA 1.434 55.476 54.000 0.069 0.000 0.836 342 D CB -0.441 40.395 40.800 0.060 0.000 0.951 342 D HN 0.439 nan 8.370 nan 0.000 0.449 343 F N 0.044 119.914 119.950 -0.133 0.000 2.216 343 F HA -0.199 4.326 4.527 -0.002 0.000 0.300 343 F C 1.602 177.093 175.800 -0.516 0.000 1.085 343 F CA 1.163 58.969 58.000 -0.323 0.000 1.326 343 F CB -0.246 38.504 39.000 -0.417 0.000 1.027 343 F HN -0.016 nan 8.300 nan 0.000 0.497 344 Y N -1.226 118.938 120.300 -0.226 0.000 2.458 344 Y HA 0.368 4.917 4.550 -0.001 0.000 0.254 344 Y C 2.188 177.983 175.900 -0.176 0.000 1.120 344 Y CA 0.346 58.197 58.100 -0.415 0.000 1.282 344 Y CB -0.773 37.353 38.460 -0.555 0.000 1.109 344 Y HN 0.043 nan 8.280 nan 0.000 0.526 345 A N 0.670 123.502 122.820 0.019 0.000 1.978 345 A HA -0.224 4.095 4.320 -0.001 0.000 0.220 345 A C 1.508 179.111 177.584 0.032 0.000 1.170 345 A CA 2.175 54.238 52.037 0.044 0.000 0.636 345 A CB -0.594 18.428 19.000 0.036 0.000 0.810 345 A HN 0.494 nan 8.150 nan 0.000 0.448 346 D N -2.200 118.188 120.400 -0.019 0.000 2.342 346 D HA 0.098 4.738 4.640 -0.001 0.000 0.221 346 D C -0.139 176.168 176.300 0.012 0.000 1.101 346 D CA 0.475 54.469 54.000 -0.011 0.000 0.837 346 D CB -0.254 40.521 40.800 -0.042 0.000 0.938 346 D HN 0.346 nan 8.370 nan 0.000 0.508 347 D N 0.154 120.592 120.400 0.063 0.000 2.978 347 D HA -0.201 4.438 4.640 -0.001 0.000 0.205 347 D C 0.985 177.364 176.300 0.132 0.000 1.093 347 D CA 0.988 55.132 54.000 0.240 0.000 1.006 347 D CB -0.870 40.068 40.800 0.230 0.000 1.116 347 D HN 0.444 nan 8.370 nan 0.000 0.419 348 K N 0.019 120.339 120.400 -0.133 0.000 2.365 348 K HA 0.111 4.431 4.320 -0.001 0.000 0.197 348 K C 2.198 178.474 176.600 -0.539 0.000 1.042 348 K CA 0.810 56.961 56.287 -0.226 0.000 0.987 348 K CB 0.041 32.417 32.500 -0.207 0.000 0.779 348 K HN 0.214 nan 8.250 nan 0.000 0.484 349 G N 0.712 108.868 108.800 -1.074 0.000 2.448 349 G HA2 -0.215 3.744 3.960 -0.001 0.000 0.219 349 G HA3 -0.215 3.744 3.960 -0.001 0.000 0.219 349 G C 0.859 175.274 174.900 -0.808 0.000 1.127 349 G CA 0.193 44.119 45.100 -1.956 0.000 0.766 349 G HN 0.360 nan 8.290 nan 0.000 0.552 350 W N -0.182 121.068 121.300 -0.083 0.000 2.468 350 W HA 0.097 4.757 4.660 -0.001 0.000 0.262 350 W C 2.127 178.738 176.519 0.154 0.000 1.241 350 W CA 0.095 57.582 57.345 0.236 0.000 1.232 350 W CB 0.053 29.659 29.460 0.243 0.000 1.124 350 W HN 0.047 nan 8.180 nan 0.000 0.597 351 V N -0.619 119.390 119.914 0.158 0.000 3.048 351 V HA -0.044 4.075 4.120 -0.001 0.000 0.241 351 V C 1.617 177.752 176.094 0.067 0.000 1.129 351 V CA 0.972 63.340 62.300 0.113 0.000 1.128 351 V CB -0.287 31.568 31.823 0.053 0.000 0.849 351 V HN 0.061 nan 8.190 nan 0.000 0.475 352 N N 1.012 119.694 118.700 -0.031 0.000 2.422 352 N HA -0.003 4.737 4.740 -0.001 0.000 0.181 352 N C 0.769 176.424 175.510 0.242 0.000 1.080 352 N CA 0.065 53.158 53.050 0.070 0.000 0.893 352 N CB 0.076 38.588 38.487 0.041 0.000 0.973 352 N HN 0.757 nan 8.380 nan 0.000 0.456 353 E N 1.055 121.414 120.200 0.265 0.000 2.437 353 E HA 0.059 4.409 4.350 -0.001 0.000 0.263 353 E C -0.347 176.374 176.600 0.201 0.000 1.030 353 E CA 0.329 56.928 56.400 0.333 0.000 0.934 353 E CB 0.772 30.687 29.700 0.358 0.000 0.943 353 E HN 0.111 nan 8.360 nan 0.000 0.444 354 I N 3.850 124.494 120.570 0.123 0.000 2.405 354 I HA 0.179 4.348 4.170 -0.001 0.000 0.280 354 I C -0.218 175.955 176.117 0.094 0.000 1.027 354 I CA -0.655 60.699 61.300 0.090 0.000 1.161 354 I CB 0.549 38.567 38.000 0.030 0.000 1.300 354 I HN 0.393 nan 8.210 nan 0.000 0.463 355 L N 5.881 127.200 121.223 0.160 0.000 2.418 355 L HA 0.471 4.810 4.340 -0.001 0.000 0.265 355 L C -0.093 176.949 176.870 0.287 0.000 1.143 355 L CA -0.496 54.475 54.840 0.219 0.000 0.809 355 L CB 0.540 42.732 42.059 0.221 0.000 1.124 355 L HN 0.431 nan 8.230 nan 0.000 0.456 356 F N -0.820 119.146 119.950 0.027 0.000 2.661 356 F HA 0.541 5.067 4.527 -0.000 0.000 0.347 356 F C 1.050 176.859 175.800 0.014 0.000 1.086 356 F CA -1.659 56.351 58.000 0.016 0.000 1.016 356 F CB 0.261 39.260 39.000 -0.001 0.000 1.368 356 F HN 0.370 nan 8.300 nan 0.000 0.505 357 E N 0.755 120.853 120.200 -0.170 0.000 2.113 357 E HA -0.222 4.128 4.350 -0.001 0.000 0.210 357 E C 2.142 178.526 176.600 -0.359 0.000 1.040 357 E CA 3.294 59.538 56.400 -0.260 0.000 0.847 357 E CB -0.668 28.899 29.700 -0.221 0.000 0.755 357 E HN 0.683 nan 8.360 nan 0.000 0.459 358 S N 0.548 115.845 115.700 -0.671 0.000 2.469 358 S HA -0.149 4.321 4.470 -0.001 0.000 0.238 358 S C 1.107 175.547 174.600 -0.267 0.000 0.998 358 S CA 1.111 59.042 58.200 -0.449 0.000 0.957 358 S CB -0.146 62.765 63.200 -0.481 0.000 0.764 358 S HN 0.117 nan 8.310 nan 0.000 0.514 359 D N 1.572 121.866 120.400 -0.177 0.000 2.378 359 D HA 0.006 4.646 4.640 -0.001 0.000 0.227 359 D C 1.622 177.898 176.300 -0.040 0.000 1.012 359 D CA 0.328 54.309 54.000 -0.033 0.000 0.905 359 D CB -0.131 40.730 40.800 0.101 0.000 0.895 359 D HN 0.484 nan 8.370 nan 0.000 0.532 360 E N 0.927 121.086 120.200 -0.068 0.000 2.160 360 E HA -0.154 4.195 4.350 -0.001 0.000 0.195 360 E C 2.058 178.641 176.600 -0.029 0.000 0.991 360 E CA 0.579 56.959 56.400 -0.034 0.000 0.810 360 E CB -0.054 29.619 29.700 -0.044 0.000 0.742 360 E HN 0.255 nan 8.360 nan 0.000 0.466 361 A N 1.251 124.015 122.820 -0.093 0.000 1.877 361 A HA -0.163 4.156 4.320 -0.001 0.000 0.216 361 A C 2.328 179.986 177.584 0.124 0.000 1.186 361 A CA 1.181 53.162 52.037 -0.092 0.000 0.620 361 A CB -0.647 18.048 19.000 -0.509 0.000 0.822 361 A HN 0.169 nan 8.150 nan 0.000 0.443 362 I N -0.563 120.029 120.570 0.038 0.000 2.179 362 I HA -0.209 3.961 4.170 -0.001 0.000 0.242 362 I C 2.361 178.461 176.117 -0.029 0.000 1.088 362 I CA 1.087 62.444 61.300 0.095 0.000 1.357 362 I CB -0.278 37.733 38.000 0.017 0.000 1.051 362 I HN 0.154 nan 8.210 nan 0.000 0.409 363 V N 1.052 120.899 119.914 -0.112 0.000 2.332 363 V HA -0.320 3.800 4.120 -0.001 0.000 0.248 363 V C 2.687 178.695 176.094 -0.144 0.000 1.055 363 V CA 2.026 64.179 62.300 -0.246 0.000 1.038 363 V CB -0.949 30.843 31.823 -0.052 0.000 0.651 363 V HN 0.511 nan 8.190 nan 0.000 0.450 364 A N -0.231 122.588 122.820 -0.003 0.000 1.933 364 A HA -0.264 4.055 4.320 -0.001 0.000 0.218 364 A C 2.160 179.743 177.584 -0.001 0.000 1.175 364 A CA 1.819 53.875 52.037 0.032 0.000 0.628 364 A CB -0.752 18.305 19.000 0.095 0.000 0.814 364 A HN 0.830 nan 8.150 nan 0.000 0.444 365 W N 0.914 122.118 121.300 -0.159 0.000 2.381 365 W HA -0.148 4.511 4.660 -0.002 0.000 0.301 365 W C 1.995 178.272 176.519 -0.403 0.000 1.205 365 W CA 1.365 58.547 57.345 -0.271 0.000 1.285 365 W CB -0.324 28.971 29.460 -0.275 0.000 1.133 365 W HN 0.301 nan 8.180 nan 0.000 0.521 366 R N 0.608 120.550 120.500 -0.930 0.000 2.096 366 R HA -0.143 4.196 4.340 -0.001 0.000 0.235 366 R C 2.373 178.258 176.300 -0.691 0.000 1.127 366 R CA 1.875 57.156 56.100 -1.364 0.000 0.968 366 R CB -0.347 29.080 30.300 -1.454 0.000 0.861 366 R HN 0.186 nan 8.270 nan 0.000 0.440 367 K N 0.683 120.884 120.400 -0.332 0.000 2.062 367 K HA -0.094 4.225 4.320 -0.001 0.000 0.205 367 K C 2.206 178.709 176.600 -0.163 0.000 1.051 367 K CA 0.875 57.105 56.287 -0.095 0.000 0.941 367 K CB -0.213 32.303 32.500 0.027 0.000 0.719 367 K HN 0.130 nan 8.250 nan 0.000 0.440 368 L N 0.994 122.100 121.223 -0.195 0.000 2.046 368 L HA -0.175 4.164 4.340 -0.001 0.000 0.208 368 L C 2.382 179.122 176.870 -0.216 0.000 1.077 368 L CA 1.494 56.274 54.840 -0.099 0.000 0.747 368 L CB -0.313 41.711 42.059 -0.059 0.000 0.896 368 L HN 0.124 nan 8.230 nan 0.000 0.432 369 A N -0.979 121.513 122.820 -0.548 0.000 1.877 369 A HA -0.192 4.127 4.320 -0.001 0.000 0.216 369 A C 2.378 179.763 177.584 -0.332 0.000 1.186 369 A CA 2.008 53.698 52.037 -0.579 0.000 0.620 369 A CB -0.899 17.507 19.000 -0.990 0.000 0.822 369 A HN 0.527 nan 8.150 nan 0.000 0.443 370 S N -0.176 115.396 115.700 -0.213 0.000 2.368 370 S HA -0.164 4.306 4.470 -0.001 0.000 0.225 370 S C 1.796 176.300 174.600 -0.159 0.000 1.030 370 S CA 1.646 59.805 58.200 -0.068 0.000 0.999 370 S CB -0.293 62.922 63.200 0.026 0.000 0.844 370 S HN 0.732 nan 8.310 nan 0.000 0.459 371 E N -0.294 119.762 120.200 -0.239 0.000 2.230 371 E HA -0.019 4.331 4.350 -0.001 0.000 0.192 371 E C 0.882 177.101 176.600 -0.634 0.000 0.987 371 E CA 0.711 56.861 56.400 -0.417 0.000 0.841 371 E CB 0.049 29.451 29.700 -0.497 0.000 0.783 371 E HN 0.555 nan 8.360 nan 0.000 0.481 372 H N 0.116 119.104 119.070 -0.136 0.000 2.923 372 H HA 0.113 4.668 4.556 -0.001 0.000 0.268 372 H C -0.065 175.181 175.328 -0.136 0.000 1.148 372 H CA -0.251 55.735 56.048 -0.102 0.000 1.146 372 H CB 0.000 29.732 29.762 -0.050 0.000 1.607 372 H HN 0.184 nan 8.280 nan 0.000 0.566 373 N N 0.758 119.296 118.700 -0.270 0.000 2.415 373 N HA -0.065 4.675 4.740 -0.001 0.000 0.248 373 N C 0.672 176.129 175.510 -0.088 0.000 1.271 373 N CA 0.013 52.813 53.050 -0.417 0.000 0.913 373 N CB 0.879 38.414 38.487 -1.586 0.000 1.129 373 N HN -0.144 nan 8.380 nan 0.000 0.444 374 Q N -0.209 119.650 119.800 0.099 0.000 2.222 374 Q HA 0.285 4.624 4.340 -0.001 0.000 0.206 374 Q C -0.133 175.863 176.000 -0.006 0.000 0.877 374 Q CA 0.091 55.858 55.803 -0.060 0.000 0.958 374 Q CB 0.227 28.765 28.738 -0.333 0.000 1.075 374 Q HN 0.857 nan 8.270 nan 0.000 0.483 375 G N 0.614 109.455 108.800 0.068 0.000 2.307 375 G HA2 0.052 4.012 3.960 -0.001 0.000 0.348 375 G HA3 0.052 4.012 3.960 -0.001 0.000 0.348 375 G C -1.301 173.739 174.900 0.232 0.000 1.603 375 G CA -0.984 44.181 45.100 0.108 0.000 0.961 375 G HN 0.019 nan 8.290 nan 0.000 0.686 376 I N 1.554 122.243 120.570 0.199 0.000 2.304 376 I HA 0.324 4.493 4.170 -0.001 0.000 0.291 376 I C 0.677 176.831 176.117 0.062 0.000 1.018 376 I CA -0.744 60.682 61.300 0.209 0.000 1.260 376 I CB 1.148 39.260 38.000 0.188 0.000 1.390 376 I HN 0.681 nan 8.210 nan 0.000 0.475 377 Q N 5.550 125.330 119.800 -0.033 0.000 2.313 377 Q HA 0.280 4.619 4.340 -0.001 0.000 0.266 377 Q C -0.129 175.894 176.000 0.039 0.000 0.989 377 Q CA 0.105 55.807 55.803 -0.168 0.000 0.890 377 Q CB 0.763 29.389 28.738 -0.186 0.000 1.200 377 Q HN 0.825 nan 8.270 nan 0.000 0.396 378 T N 0.531 115.247 114.554 0.268 0.000 2.924 378 T HA 0.253 4.602 4.350 -0.001 0.000 0.291 378 T C 0.560 175.365 174.700 0.176 0.000 1.045 378 T CA -0.815 61.421 62.100 0.227 0.000 1.015 378 T CB 1.473 70.479 68.868 0.230 0.000 1.103 378 T HN 0.554 nan 8.240 nan 0.000 0.496 379 Q N 0.982 120.839 119.800 0.095 0.000 2.234 379 Q HA 0.016 4.356 4.340 -0.001 0.000 0.206 379 Q C 2.183 178.220 176.000 0.063 0.000 0.980 379 Q CA 2.181 58.023 55.803 0.066 0.000 0.869 379 Q CB -1.007 27.757 28.738 0.043 0.000 0.912 379 Q HN 0.906 nan 8.270 nan 0.000 0.436 380 A N -0.970 121.880 122.820 0.051 0.000 1.930 380 A HA -0.187 4.132 4.320 -0.001 0.000 0.217 380 A C 1.637 179.208 177.584 -0.021 0.000 1.175 380 A CA 1.586 53.619 52.037 -0.007 0.000 0.627 380 A CB -0.778 18.189 19.000 -0.056 0.000 0.815 380 A HN 0.596 nan 8.150 nan 0.000 0.443 381 H N -0.990 118.095 119.070 0.025 0.000 2.421 381 H HA -0.062 4.493 4.556 -0.001 0.000 0.298 381 H C 2.027 177.372 175.328 0.029 0.000 1.087 381 H CA 1.629 57.695 56.048 0.029 0.000 1.330 381 H CB -0.040 29.738 29.762 0.026 0.000 1.388 381 H HN 0.276 nan 8.280 nan 0.000 0.526 382 V N 0.063 120.059 119.914 0.137 0.000 2.270 382 V HA -0.230 3.889 4.120 -0.001 0.000 0.245 382 V C 2.388 178.513 176.094 0.053 0.000 1.043 382 V CA 1.988 64.336 62.300 0.080 0.000 1.014 382 V CB -0.504 31.351 31.823 0.053 0.000 0.645 382 V HN 0.598 nan 8.190 nan 0.000 0.447 383 S N -0.519 115.204 115.700 0.037 0.000 2.425 383 S HA 0.361 4.831 4.470 -0.001 0.000 0.225 383 S C 1.055 175.663 174.600 0.012 0.000 1.024 383 S CA 0.604 58.816 58.200 0.020 0.000 0.951 383 S CB 0.552 63.760 63.200 0.013 0.000 0.796 383 S HN 1.231 nan 8.310 nan 0.000 0.498 384 G N 0.973 109.777 108.800 0.007 0.000 2.404 384 G HA2 0.209 4.168 3.960 -0.001 0.000 0.230 384 G HA3 0.209 4.168 3.960 -0.001 0.000 0.230 384 G C -0.841 174.040 174.900 -0.031 0.000 1.516 384 G CA -1.075 44.022 45.100 -0.006 0.000 1.026 384 G HN 0.334 nan 8.290 nan 0.000 0.660 385 L N 1.334 122.517 121.223 -0.066 0.000 2.573 385 L HA 0.116 4.456 4.340 -0.001 0.000 0.290 385 L C 0.850 177.700 176.870 -0.033 0.000 1.247 385 L CA 0.729 55.505 54.840 -0.106 0.000 0.876 385 L CB 0.293 42.264 42.059 -0.146 0.000 1.123 385 L HN 0.591 nan 8.230 nan 0.000 0.505 386 E N 1.671 121.864 120.200 -0.013 0.000 2.227 386 E HA 0.577 4.926 4.350 -0.001 0.000 0.268 386 E C -1.260 175.416 176.600 0.126 0.000 0.907 386 E CA -0.877 55.545 56.400 0.037 0.000 0.786 386 E CB 2.430 32.139 29.700 0.016 0.000 1.191 386 E HN 0.481 nan 8.360 nan 0.000 0.411 387 H N 0.654 119.735 119.070 0.019 0.000 3.156 387 H HA 0.169 4.724 4.556 -0.001 0.000 0.319 387 H C -2.143 173.261 175.328 0.127 0.000 1.067 387 H CA -0.338 55.745 56.048 0.059 0.000 1.417 387 H CB 0.822 30.611 29.762 0.045 0.000 2.050 387 H HN 0.622 nan 8.280 nan 0.000 0.473 388 H N 5.502 124.278 119.070 -0.489 0.000 2.587 388 H HA 0.237 4.793 4.556 -0.001 0.000 0.325 388 H C 0.364 175.432 175.328 -0.433 0.000 1.012 388 H CA -0.966 54.903 56.048 -0.299 0.000 1.213 388 H CB 0.612 30.261 29.762 -0.189 0.000 1.431 388 H HN 0.806 nan 8.280 nan 0.000 0.492 389 H N 0.000 119.025 119.070 -0.074 0.000 2.539 389 H HA 0.000 4.555 4.556 -0.001 0.000 0.296 389 H CA 0.000 55.994 56.048 -0.090 0.000 1.023 389 H CB 0.000 29.789 29.762 0.045 0.000 1.292 389 H HN 0.000 nan 8.280 nan 0.000 0.496