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 2wnr_1_A DATA FIRST_RESID 9 DATA SEQUENCE PEITRKSITD LINNKERIDG RSLHEFRDIS IETGVISKAE GSSRVKLGNT DATA SEQUENCE QIIVGVKPQI GEPFPDTPEM GVILTNSELL PMASPTFEPG PPDERSVELS DATA SEQUENCE RVVDRCIRES RMIDLEKLCI IEGSKVWMLF LDLHIIDYDG NLFDAAVLAT DATA SEQUENCE VAALLDTRIP AAEVEDGEVV INREKMQPLP VNRKALMCTF AKIGNEIVLD DATA SEQUENCE PSLEEEDILT ARISIGVTEE GSICAMQKGG EGPLTRDDVL KAVSIAVEKV DATA SEQUENCE PQLIEYLDKS M 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 9 P HA 0.000 nan 4.420 nan 0.000 0.216 9 P C 0.000 177.302 177.300 0.003 0.000 1.155 9 P CA 0.000 63.102 63.100 0.003 0.000 0.800 9 P CB 0.000 31.702 31.700 0.004 0.000 0.726 10 E N 0.475 120.678 120.200 0.004 0.000 2.513 10 E HA -0.149 4.202 4.350 0.001 0.000 0.257 10 E C 0.846 177.448 176.600 0.003 0.000 1.098 10 E CA 0.371 56.774 56.400 0.005 0.000 0.752 10 E CB -0.512 29.191 29.700 0.005 0.000 1.324 10 E HN 0.373 nan 8.360 nan 0.000 0.403 11 I N -0.306 120.265 120.570 0.002 0.000 2.235 11 I HA -0.178 3.992 4.170 0.001 0.000 0.241 11 I C 2.583 178.700 176.117 0.000 0.000 1.085 11 I CA 2.042 63.343 61.300 0.001 0.000 1.378 11 I CB -1.367 36.633 38.000 -0.000 0.000 1.076 11 I HN 0.166 nan 8.210 nan 0.000 0.415 12 T N 0.184 114.738 114.554 0.000 0.000 2.699 12 T HA -0.281 4.069 4.350 0.001 0.000 0.268 12 T C 2.033 176.733 174.700 0.000 0.000 1.036 12 T CA 1.437 63.536 62.100 -0.001 0.000 1.147 12 T CB -0.599 68.268 68.868 -0.001 0.000 0.862 12 T HN 0.252 nan 8.240 nan 0.000 0.446 13 R N 1.297 121.799 120.500 0.003 0.000 2.120 13 R HA -0.070 4.270 4.340 0.001 0.000 0.234 13 R C 2.534 178.835 176.300 0.003 0.000 1.123 13 R CA 1.590 57.693 56.100 0.005 0.000 0.975 13 R CB -0.138 30.167 30.300 0.008 0.000 0.866 13 R HN 0.511 nan 8.270 nan 0.000 0.446 14 K N -0.346 120.055 120.400 0.002 0.000 2.076 14 K HA -0.024 4.296 4.320 0.001 0.000 0.204 14 K C 1.875 178.475 176.600 -0.001 0.000 1.051 14 K CA 1.591 57.878 56.287 0.001 0.000 0.949 14 K CB 0.093 32.593 32.500 0.000 0.000 0.726 14 K HN 0.044 nan 8.250 nan 0.000 0.443 15 S N 1.504 117.202 115.700 -0.002 0.000 2.353 15 S HA -0.167 4.303 4.470 0.001 0.000 0.222 15 S C 1.928 176.525 174.600 -0.005 0.000 1.035 15 S CA 1.713 59.910 58.200 -0.004 0.000 1.025 15 S CB -0.489 62.708 63.200 -0.005 0.000 0.902 15 S HN 0.313 nan 8.310 nan 0.000 0.440 16 I N 1.435 122.002 120.570 -0.005 0.000 2.614 16 I HA -0.123 4.047 4.170 0.001 0.000 0.258 16 I C 2.371 178.485 176.117 -0.005 0.000 1.189 16 I CA 0.962 62.258 61.300 -0.006 0.000 1.462 16 I CB -0.727 37.270 38.000 -0.006 0.000 1.092 16 I HN 0.287 nan 8.210 nan 0.000 0.442 17 T N 0.047 114.599 114.554 -0.002 0.000 2.809 17 T HA -0.117 4.233 4.350 0.001 0.000 0.260 17 T C 1.449 176.147 174.700 -0.004 0.000 1.039 17 T CA 1.323 63.422 62.100 -0.001 0.000 1.141 17 T CB -0.183 68.686 68.868 0.002 0.000 0.869 17 T HN 0.249 nan 8.240 nan 0.000 0.437 18 D N 1.004 121.402 120.400 -0.004 0.000 2.149 18 D HA -0.061 4.579 4.640 0.001 0.000 0.198 18 D C 1.922 178.217 176.300 -0.008 0.000 0.990 18 D CA 0.553 54.550 54.000 -0.005 0.000 0.839 18 D CB -0.389 40.408 40.800 -0.005 0.000 0.948 18 D HN 0.136 nan 8.370 nan 0.000 0.460 19 L N 0.246 121.464 121.223 -0.010 0.000 1.994 19 L HA -0.109 4.232 4.340 0.001 0.000 0.208 19 L C 2.085 178.945 176.870 -0.016 0.000 1.071 19 L CA 1.432 56.264 54.840 -0.013 0.000 0.745 19 L CB -0.256 41.794 42.059 -0.014 0.000 0.892 19 L HN 0.044 nan 8.230 nan 0.000 0.431 20 I N -0.406 120.155 120.570 -0.015 0.000 2.493 20 I HA -0.238 3.933 4.170 0.001 0.000 0.254 20 I C 1.776 177.883 176.117 -0.016 0.000 1.160 20 I CA 0.654 61.943 61.300 -0.018 0.000 1.445 20 I CB -0.401 37.592 38.000 -0.012 0.000 1.086 20 I HN 0.354 nan 8.210 nan 0.000 0.433 21 N N 0.698 119.392 118.700 -0.010 0.000 2.331 21 N HA -0.145 4.595 4.740 0.001 0.000 0.180 21 N C 1.184 176.687 175.510 -0.012 0.000 1.019 21 N CA 0.988 54.033 53.050 -0.008 0.000 0.881 21 N CB -0.368 38.116 38.487 -0.005 0.000 0.972 21 N HN 0.243 nan 8.380 nan 0.000 0.435 22 N N 0.568 119.259 118.700 -0.014 0.000 2.279 22 N HA 0.078 4.818 4.740 0.001 0.000 0.226 22 N C -0.617 174.880 175.510 -0.022 0.000 1.126 22 N CA 0.010 53.051 53.050 -0.015 0.000 0.846 22 N CB 0.111 38.590 38.487 -0.013 0.000 1.050 22 N HN -0.173 nan 8.380 nan 0.000 0.502 23 K N -0.224 120.158 120.400 -0.029 0.000 3.291 23 K HA -0.197 4.123 4.320 0.001 0.000 0.290 23 K C -1.034 175.537 176.600 -0.048 0.000 1.235 23 K CA 1.051 57.311 56.287 -0.044 0.000 0.848 23 K CB -1.580 30.893 32.500 -0.045 0.000 1.295 23 K HN 0.699 nan 8.250 nan 0.000 0.497 24 E N -0.846 119.331 120.200 -0.038 0.000 2.393 24 E HA 0.610 4.960 4.350 0.001 0.000 0.273 24 E C -0.743 175.837 176.600 -0.034 0.000 0.918 24 E CA -1.331 55.046 56.400 -0.037 0.000 0.773 24 E CB 2.111 31.794 29.700 -0.028 0.000 1.275 24 E HN 0.056 nan 8.360 nan 0.000 0.451 25 R N 0.810 121.290 120.500 -0.034 0.000 2.854 25 R HA 0.389 4.729 4.340 0.001 0.000 0.271 25 R C 1.077 177.361 176.300 -0.026 0.000 0.996 25 R CA -0.967 55.114 56.100 -0.031 0.000 0.961 25 R CB 1.236 31.514 30.300 -0.038 0.000 1.182 25 R HN 0.550 nan 8.270 nan 0.000 0.479 26 I N 2.017 122.572 120.570 -0.025 0.000 2.151 26 I HA -0.289 3.881 4.170 0.001 0.000 0.243 26 I C 1.631 177.735 176.117 -0.023 0.000 1.080 26 I CA 1.988 63.274 61.300 -0.022 0.000 1.339 26 I CB -0.645 37.341 38.000 -0.023 0.000 1.039 26 I HN 0.736 nan 8.210 nan 0.000 0.409 27 D N -0.100 120.285 120.400 -0.025 0.000 2.336 27 D HA 0.031 4.672 4.640 0.001 0.000 0.229 27 D C 1.361 177.649 176.300 -0.021 0.000 1.061 27 D CA 0.836 54.822 54.000 -0.023 0.000 0.875 27 D CB -0.370 40.416 40.800 -0.025 0.000 0.904 27 D HN 0.418 nan 8.370 nan 0.000 0.525 28 G N 1.442 110.228 108.800 -0.023 0.000 2.198 28 G HA2 -0.304 3.656 3.960 0.001 0.000 0.257 28 G HA3 -0.304 3.656 3.960 0.001 0.000 0.257 28 G C 0.102 174.988 174.900 -0.024 0.000 1.042 28 G CA 0.178 45.265 45.100 -0.022 0.000 0.791 28 G HN 0.679 nan 8.290 nan 0.000 0.502 29 R N -0.876 119.606 120.500 -0.030 0.000 2.691 29 R HA 0.810 5.150 4.340 0.001 0.000 0.259 29 R C 0.716 176.987 176.300 -0.048 0.000 1.048 29 R CA -0.122 55.958 56.100 -0.032 0.000 1.086 29 R CB 0.795 31.076 30.300 -0.031 0.000 1.166 29 R HN 0.384 nan 8.270 nan 0.000 0.526 30 S N -0.138 115.532 115.700 -0.050 0.000 2.580 30 S HA 0.023 4.493 4.470 0.001 0.000 0.266 30 S C 1.380 175.906 174.600 -0.123 0.000 1.354 30 S CA -0.614 57.537 58.200 -0.082 0.000 1.008 30 S CB 0.273 63.436 63.200 -0.062 0.000 0.898 30 S HN 0.613 nan 8.310 nan 0.000 0.555 31 L N 1.719 122.808 121.223 -0.223 0.000 2.131 31 L HA -0.063 4.277 4.340 0.001 0.000 0.210 31 L C 0.679 177.422 176.870 -0.212 0.000 1.092 31 L CA 1.344 56.018 54.840 -0.276 0.000 0.759 31 L CB -0.499 41.304 42.059 -0.426 0.000 0.903 31 L HN 0.783 nan 8.230 nan 0.000 0.435 32 H N -1.113 117.954 119.070 -0.006 0.000 2.507 32 H HA 0.295 4.851 4.556 0.000 0.000 0.271 32 H C -0.417 174.875 175.328 -0.061 0.000 1.224 32 H CA -0.253 55.786 56.048 -0.014 0.000 1.000 32 H CB 0.295 30.098 29.762 0.068 0.000 1.663 32 H HN 0.150 nan 8.280 nan 0.000 0.548 33 E N 1.343 121.519 120.200 -0.039 0.000 2.224 33 E HA 0.229 4.580 4.350 0.001 0.000 0.265 33 E C -0.902 175.637 176.600 -0.102 0.000 0.878 33 E CA -0.878 55.508 56.400 -0.023 0.000 0.759 33 E CB 1.129 30.828 29.700 -0.001 0.000 1.164 33 E HN 0.129 nan 8.360 nan 0.000 0.414 34 F N 2.312 122.230 119.950 -0.052 0.000 2.490 34 F HA 0.226 4.754 4.527 0.000 0.000 0.336 34 F C 1.509 177.268 175.800 -0.069 0.000 1.178 34 F CA 0.134 58.089 58.000 -0.075 0.000 1.301 34 F CB 0.603 39.542 39.000 -0.102 0.000 1.175 34 F HN 0.399 nan 8.300 nan 0.000 0.593 35 R N 0.546 121.137 120.500 0.151 0.000 2.652 35 R HA 0.115 4.456 4.340 0.001 0.000 0.272 35 R C -0.659 175.670 176.300 0.048 0.000 1.162 35 R CA -0.838 55.303 56.100 0.068 0.000 1.199 35 R CB 0.184 30.510 30.300 0.044 0.000 1.166 35 R HN 0.496 nan 8.270 nan 0.000 0.597 36 D N 0.715 121.121 120.400 0.011 0.000 2.472 36 D HA 0.059 4.699 4.640 0.001 0.000 0.237 36 D C -0.137 176.143 176.300 -0.032 0.000 1.141 36 D CA 0.828 54.817 54.000 -0.018 0.000 0.875 36 D CB 0.520 41.321 40.800 0.003 0.000 1.192 36 D HN 0.217 nan 8.370 nan 0.000 0.450 37 I N 0.830 121.343 120.570 -0.095 0.000 2.509 37 I HA 0.188 4.358 4.170 0.001 0.000 0.293 37 I C 0.030 176.201 176.117 0.089 0.000 1.020 37 I CA -0.567 60.692 61.300 -0.067 0.000 1.088 37 I CB 1.978 39.831 38.000 -0.245 0.000 1.267 37 I HN 0.097 nan 8.210 nan 0.000 0.430 38 S N 6.962 122.723 115.700 0.103 0.000 2.647 38 S HA 0.724 5.194 4.470 0.001 0.000 0.300 38 S C -0.977 173.682 174.600 0.100 0.000 1.129 38 S CA -0.438 57.832 58.200 0.118 0.000 1.029 38 S CB 0.711 63.952 63.200 0.069 0.000 1.007 38 S HN 0.443 nan 8.310 nan 0.000 0.484 39 I N 4.106 124.732 120.570 0.093 0.000 2.439 39 I HA 0.453 4.623 4.170 0.001 0.000 0.285 39 I C -0.470 175.656 176.117 0.015 0.000 1.021 39 I CA -0.433 60.899 61.300 0.053 0.000 1.091 39 I CB 1.981 40.015 38.000 0.057 0.000 1.242 39 I HN 0.563 nan 8.210 nan 0.000 0.439 40 E N 4.131 124.340 120.200 0.014 0.000 2.256 40 E HA 0.614 4.964 4.350 0.001 0.000 0.267 40 E C -0.674 175.926 176.600 -0.001 0.000 0.892 40 E CA -0.822 55.579 56.400 0.001 0.000 0.775 40 E CB 2.640 32.343 29.700 0.005 0.000 1.207 40 E HN 0.643 nan 8.360 nan 0.000 0.420 41 T N -2.266 112.282 114.554 -0.009 0.000 2.910 41 T HA 0.584 4.934 4.350 0.001 0.000 0.287 41 T C 0.810 175.503 174.700 -0.012 0.000 1.050 41 T CA -0.335 61.759 62.100 -0.010 0.000 1.011 41 T CB 1.464 70.322 68.868 -0.016 0.000 1.195 41 T HN 0.725 nan 8.240 nan 0.000 0.540 42 G N -0.044 108.748 108.800 -0.014 0.000 2.323 42 G HA2 -0.215 3.745 3.960 0.001 0.000 0.292 42 G HA3 -0.215 3.745 3.960 0.001 0.000 0.292 42 G C 0.598 175.490 174.900 -0.013 0.000 1.040 42 G CA 0.319 45.409 45.100 -0.016 0.000 0.942 42 G HN 0.937 nan 8.290 nan 0.000 0.506 43 V N -0.104 119.804 119.914 -0.011 0.000 2.446 43 V HA 0.117 4.237 4.120 0.001 0.000 0.244 43 V C 1.530 177.616 176.094 -0.014 0.000 1.039 43 V CA 1.173 63.468 62.300 -0.009 0.000 1.045 43 V CB -0.061 31.759 31.823 -0.003 0.000 0.681 43 V HN 0.503 nan 8.190 nan 0.000 0.459 44 I N 1.273 121.832 120.570 -0.018 0.000 2.307 44 I HA 0.215 4.385 4.170 0.001 0.000 0.289 44 I C 1.588 177.692 176.117 -0.022 0.000 1.021 44 I CA 0.275 61.560 61.300 -0.024 0.000 1.224 44 I CB 0.828 38.807 38.000 -0.035 0.000 1.376 44 I HN 0.241 nan 8.210 nan 0.000 0.470 45 S N 5.950 121.638 115.700 -0.020 0.000 2.402 45 S HA -0.119 4.352 4.470 0.001 0.000 0.229 45 S C 1.498 176.087 174.600 -0.018 0.000 1.021 45 S CA 0.868 59.057 58.200 -0.018 0.000 0.974 45 S CB -0.046 63.146 63.200 -0.015 0.000 0.800 45 S HN 0.648 nan 8.310 nan 0.000 0.484 46 K N 1.472 121.860 120.400 -0.020 0.000 2.155 46 K HA 0.234 4.554 4.320 0.001 0.000 0.203 46 K C 0.977 177.565 176.600 -0.020 0.000 1.052 46 K CA 0.688 56.964 56.287 -0.019 0.000 0.948 46 K CB -0.344 32.144 32.500 -0.021 0.000 0.728 46 K HN 0.525 nan 8.250 nan 0.000 0.448 47 A N 1.434 124.240 122.820 -0.023 0.000 2.440 47 A HA 0.034 4.355 4.320 0.001 0.000 0.251 47 A C 0.498 178.067 177.584 -0.025 0.000 1.089 47 A CA -0.189 51.834 52.037 -0.022 0.000 0.779 47 A CB 0.445 19.430 19.000 -0.024 0.000 1.022 47 A HN 0.131 nan 8.150 nan 0.000 0.492 48 E N 1.165 121.348 120.200 -0.029 0.000 2.150 48 E HA 0.128 4.478 4.350 0.001 0.000 0.193 48 E C 0.945 177.516 176.600 -0.049 0.000 0.985 48 E CA 1.550 57.922 56.400 -0.047 0.000 0.814 48 E CB 0.131 29.787 29.700 -0.074 0.000 0.752 48 E HN 0.813 nan 8.360 nan 0.000 0.466 49 G N -0.884 107.894 108.800 -0.036 0.000 2.706 49 G HA2 0.557 4.517 3.960 0.001 0.000 0.297 49 G HA3 0.557 4.517 3.960 0.001 0.000 0.297 49 G C -1.142 173.748 174.900 -0.017 0.000 1.403 49 G CA -0.265 44.817 45.100 -0.030 0.000 0.954 49 G HN 0.092 nan 8.290 nan 0.000 0.500 50 S N -0.740 114.951 115.700 -0.014 0.000 2.565 50 S HA 0.883 5.354 4.470 0.001 0.000 0.269 50 S C -0.606 173.992 174.600 -0.003 0.000 1.153 50 S CA -0.174 58.021 58.200 -0.007 0.000 0.835 50 S CB 1.709 64.901 63.200 -0.013 0.000 1.122 50 S HN 2.125 nan 8.310 nan 0.000 0.462 51 S N 0.579 116.283 115.700 0.006 0.000 2.550 51 S HA 0.759 5.229 4.470 0.001 0.000 0.270 51 S C -1.308 173.304 174.600 0.020 0.000 1.145 51 S CA -0.971 57.235 58.200 0.011 0.000 0.852 51 S CB 1.968 65.176 63.200 0.014 0.000 1.119 51 S HN 1.058 nan 8.310 nan 0.000 0.465 52 R N 1.897 122.410 120.500 0.022 0.000 2.451 52 R HA 0.660 5.001 4.340 0.001 0.000 0.307 52 R C -1.930 174.392 176.300 0.035 0.000 0.965 52 R CA -0.519 55.599 56.100 0.031 0.000 0.865 52 R CB 1.469 31.785 30.300 0.026 0.000 1.174 52 R HN 0.636 nan 8.270 nan 0.000 0.455 53 V N 4.948 124.888 119.914 0.043 0.000 2.459 53 V HA 0.407 4.528 4.120 0.001 0.000 0.295 53 V C -0.331 175.793 176.094 0.049 0.000 1.029 53 V CA -0.699 61.630 62.300 0.047 0.000 0.874 53 V CB 1.910 33.761 31.823 0.047 0.000 0.985 53 V HN 0.666 nan 8.190 nan 0.000 0.438 54 K N 4.337 124.766 120.400 0.048 0.000 2.358 54 K HA 0.597 4.917 4.320 0.001 0.000 0.260 54 K C -1.395 175.230 176.600 0.041 0.000 0.956 54 K CA -0.789 55.524 56.287 0.044 0.000 0.834 54 K CB 2.060 34.583 32.500 0.037 0.000 1.102 54 K HN 0.419 nan 8.250 nan 0.000 0.431 55 L N 3.286 124.537 121.223 0.046 0.000 2.353 55 L HA 0.410 4.751 4.340 0.001 0.000 0.270 55 L C 0.445 177.341 176.870 0.044 0.000 1.003 55 L CA 0.642 55.513 54.840 0.052 0.000 0.862 55 L CB 0.601 42.709 42.059 0.081 0.000 1.221 55 L HN 0.916 nan 8.230 nan 0.000 0.430 56 G N 4.714 113.532 108.800 0.031 0.000 2.596 56 G HA2 -0.402 3.558 3.960 0.001 0.000 0.304 56 G HA3 -0.402 3.558 3.960 0.001 0.000 0.304 56 G C 0.748 175.653 174.900 0.007 0.000 1.189 56 G CA 0.559 45.667 45.100 0.013 0.000 0.986 56 G HN 0.628 nan 8.290 nan 0.000 0.548 57 N N 1.000 119.696 118.700 -0.008 0.000 2.325 57 N HA 0.128 4.869 4.740 0.001 0.000 0.182 57 N C 0.749 176.259 175.510 -0.001 0.000 1.088 57 N CA 0.932 53.975 53.050 -0.011 0.000 0.879 57 N CB 0.136 38.604 38.487 -0.032 0.000 0.983 57 N HN 0.523 nan 8.380 nan 0.000 0.471 58 T N 1.644 116.204 114.554 0.009 0.000 2.829 58 T HA 0.013 4.363 4.350 0.001 0.000 0.293 58 T C 0.243 174.980 174.700 0.061 0.000 0.970 58 T CA 0.493 62.623 62.100 0.049 0.000 1.168 58 T CB 0.593 69.512 68.868 0.084 0.000 0.911 58 T HN 0.124 nan 8.240 nan 0.000 0.535 59 Q N 3.638 123.479 119.800 0.069 0.000 2.321 59 Q HA 0.630 4.971 4.340 0.001 0.000 0.270 59 Q C -1.392 174.653 176.000 0.075 0.000 1.032 59 Q CA -0.662 55.178 55.803 0.063 0.000 0.784 59 Q CB 1.067 29.835 28.738 0.050 0.000 1.264 59 Q HN 0.642 nan 8.270 nan 0.000 0.448 60 I N 4.751 125.364 120.570 0.071 0.000 2.533 60 I HA 0.426 4.597 4.170 0.001 0.000 0.290 60 I C -0.812 175.351 176.117 0.075 0.000 1.056 60 I CA -0.828 60.517 61.300 0.076 0.000 1.057 60 I CB 2.096 40.134 38.000 0.064 0.000 1.240 60 I HN 0.593 nan 8.210 nan 0.000 0.423 61 I N 6.330 126.959 120.570 0.099 0.000 2.377 61 I HA 0.441 4.611 4.170 0.001 0.000 0.293 61 I C -0.626 175.542 176.117 0.085 0.000 0.987 61 I CA -0.798 60.550 61.300 0.081 0.000 1.185 61 I CB 1.927 39.971 38.000 0.074 0.000 1.341 61 I HN 0.153 nan 8.210 nan 0.000 0.455 62 V N 4.842 124.788 119.914 0.052 0.000 2.555 62 V HA 0.719 4.839 4.120 0.001 0.000 0.302 62 V C 0.342 176.452 176.094 0.026 0.000 1.038 62 V CA -0.504 61.825 62.300 0.049 0.000 0.887 62 V CB 1.773 33.623 31.823 0.044 0.000 0.991 62 V HN 0.883 nan 8.190 nan 0.000 0.434 63 G N 2.586 111.401 108.800 0.025 0.000 2.448 63 G HA2 0.643 4.603 3.960 0.001 0.000 0.324 63 G HA3 0.643 4.603 3.960 0.001 0.000 0.324 63 G C -1.347 173.573 174.900 0.034 0.000 1.203 63 G CA -0.547 44.560 45.100 0.012 0.000 0.954 63 G HN 0.546 nan 8.290 nan 0.000 0.480 64 V N 2.807 122.736 119.914 0.024 0.000 2.378 64 V HA 0.462 4.583 4.120 0.001 0.000 0.288 64 V C -0.659 175.460 176.094 0.041 0.000 1.016 64 V CA -0.959 61.364 62.300 0.038 0.000 0.840 64 V CB 1.507 33.335 31.823 0.007 0.000 0.994 64 V HN 0.548 nan 8.190 nan 0.000 0.431 65 K N 6.289 126.751 120.400 0.104 0.000 2.521 65 K HA 0.448 4.768 4.320 0.001 0.000 0.248 65 K C -2.820 173.907 176.600 0.211 0.000 0.978 65 K CA -1.955 54.401 56.287 0.116 0.000 0.947 65 K CB 2.438 34.990 32.500 0.087 0.000 1.165 65 K HN 0.352 nan 8.250 nan 0.000 0.445 66 P HA 0.189 nan 4.420 nan 0.000 0.279 66 P C -0.761 176.793 177.300 0.424 0.000 1.239 66 P CA -0.321 62.878 63.100 0.164 0.000 0.789 66 P CB 1.386 32.937 31.700 -0.249 0.000 0.933 67 Q N 1.657 121.823 119.800 0.610 0.000 2.435 67 Q HA 0.521 4.861 4.340 0.001 0.000 0.282 67 Q C -1.426 174.739 176.000 0.274 0.000 1.020 67 Q CA -0.801 55.284 55.803 0.470 0.000 0.820 67 Q CB 2.188 31.183 28.738 0.429 0.000 1.436 67 Q HN 0.364 nan 8.270 nan 0.000 0.395 68 I N 1.821 122.382 120.570 -0.016 0.000 2.377 68 I HA 0.750 4.921 4.170 0.001 0.000 0.293 68 I C 0.375 176.418 176.117 -0.124 0.000 0.987 68 I CA -0.258 60.890 61.300 -0.252 0.000 1.185 68 I CB 1.720 39.434 38.000 -0.477 0.000 1.341 68 I HN 0.755 nan 8.210 nan 0.000 0.455 69 G N 4.318 113.037 108.800 -0.135 0.000 2.561 69 G HA2 0.304 4.264 3.960 0.001 0.000 0.310 69 G HA3 0.304 4.264 3.960 0.001 0.000 0.310 69 G C -1.484 173.337 174.900 -0.132 0.000 1.292 69 G CA -0.694 44.342 45.100 -0.107 0.000 0.811 69 G HN 0.492 nan 8.290 nan 0.000 0.482 70 E N 1.720 121.848 120.200 -0.120 0.000 2.415 70 E HA 0.225 4.575 4.350 0.001 0.000 0.263 70 E C -1.801 174.672 176.600 -0.212 0.000 0.995 70 E CA -0.860 55.462 56.400 -0.131 0.000 0.915 70 E CB 0.894 30.537 29.700 -0.096 0.000 0.951 70 E HN 0.205 nan 8.360 nan 0.000 0.449 71 P HA 0.050 nan 4.420 nan 0.000 0.274 71 P C -0.601 176.580 177.300 -0.200 0.000 1.246 71 P CA -0.298 62.660 63.100 -0.235 0.000 0.795 71 P CB 0.485 32.125 31.700 -0.100 0.000 1.006 72 F N 0.661 120.604 119.950 -0.013 0.000 2.563 72 F HA 0.099 4.626 4.527 0.000 0.000 0.363 72 F C -0.915 174.881 175.800 -0.008 0.000 1.123 72 F CA -1.310 56.684 58.000 -0.009 0.000 1.307 72 F CB -1.046 37.948 39.000 -0.010 0.000 1.115 72 F HN 0.302 nan 8.300 nan 0.000 0.592 73 P HA -0.160 nan 4.420 nan 0.000 0.219 73 P C 0.414 177.762 177.300 0.080 0.000 1.146 73 P CA 1.514 64.674 63.100 0.101 0.000 0.808 73 P CB 0.070 31.820 31.700 0.083 0.000 0.779 74 D N -2.789 117.668 120.400 0.095 0.000 2.440 74 D HA 0.022 4.662 4.640 0.001 0.000 0.216 74 D C -0.028 176.313 176.300 0.068 0.000 1.150 74 D CA 0.261 54.296 54.000 0.059 0.000 0.832 74 D CB -0.840 39.978 40.800 0.030 0.000 0.992 74 D HN 0.120 nan 8.370 nan 0.000 0.502 75 T N -1.765 112.854 114.554 0.109 0.000 3.732 75 T HA 0.283 4.633 4.350 0.001 0.000 0.234 75 T C -2.083 172.663 174.700 0.077 0.000 1.146 75 T CA -1.078 61.081 62.100 0.100 0.000 1.454 75 T CB 1.425 70.378 68.868 0.142 0.000 0.910 75 T HN -0.205 nan 8.240 nan 0.000 0.640 76 P HA -0.077 nan 4.420 nan 0.000 0.230 76 P C 1.052 178.359 177.300 0.012 0.000 1.158 76 P CA 0.993 64.107 63.100 0.023 0.000 0.769 76 P CB 0.323 32.033 31.700 0.017 0.000 0.807 77 E N -1.196 119.017 120.200 0.022 0.000 2.498 77 E HA 0.083 4.433 4.350 0.001 0.000 0.203 77 E C 0.192 176.807 176.600 0.025 0.000 1.013 77 E CA 0.119 56.530 56.400 0.018 0.000 0.927 77 E CB -0.045 29.666 29.700 0.019 0.000 1.012 77 E HN 0.133 nan 8.360 nan 0.000 0.482 78 M N 1.415 121.034 119.600 0.033 0.000 2.404 78 M HA 0.511 4.992 4.480 0.001 0.000 0.338 78 M C 0.596 176.911 176.300 0.026 0.000 1.150 78 M CA -0.715 54.610 55.300 0.042 0.000 1.016 78 M CB 1.338 33.979 32.600 0.068 0.000 1.672 78 M HN -0.008 nan 8.290 nan 0.000 0.448 79 G N 1.429 110.250 108.800 0.036 0.000 2.562 79 G HA2 0.530 4.490 3.960 0.001 0.000 0.275 79 G HA3 0.530 4.490 3.960 0.001 0.000 0.275 79 G C -0.753 174.153 174.900 0.009 0.000 1.196 79 G CA -0.439 44.679 45.100 0.031 0.000 0.908 79 G HN 0.522 nan 8.290 nan 0.000 0.524 80 V N 0.779 120.671 119.914 -0.035 0.000 2.581 80 V HA 0.445 4.565 4.120 0.001 0.000 0.303 80 V C 0.028 176.082 176.094 -0.066 0.000 1.041 80 V CA -0.519 61.739 62.300 -0.071 0.000 0.907 80 V CB 1.585 33.266 31.823 -0.237 0.000 0.994 80 V HN 0.531 nan 8.190 nan 0.000 0.442 81 I N 5.000 125.553 120.570 -0.027 0.000 2.404 81 I HA 0.488 4.658 4.170 0.001 0.000 0.293 81 I C -0.921 175.154 176.117 -0.069 0.000 0.992 81 I CA -0.488 60.780 61.300 -0.053 0.000 1.149 81 I CB 1.822 39.819 38.000 -0.004 0.000 1.315 81 I HN 0.355 nan 8.210 nan 0.000 0.446 82 L N 5.983 127.116 121.223 -0.150 0.000 2.372 82 L HA 0.407 4.747 4.340 0.001 0.000 0.273 82 L C -0.549 176.320 176.870 -0.001 0.000 0.989 82 L CA -0.261 54.512 54.840 -0.112 0.000 0.841 82 L CB 1.898 43.761 42.059 -0.327 0.000 1.225 82 L HN 0.524 nan 8.230 nan 0.000 0.414 83 T N 1.965 116.541 114.554 0.036 0.000 2.767 83 T HA 0.420 4.771 4.350 0.001 0.000 0.284 83 T C -0.548 174.193 174.700 0.068 0.000 0.973 83 T CA -0.543 61.591 62.100 0.056 0.000 0.996 83 T CB 1.220 70.114 68.868 0.042 0.000 0.927 83 T HN 0.479 nan 8.240 nan 0.000 0.456 84 N N 1.367 120.116 118.700 0.082 0.000 2.264 84 N HA 0.534 5.274 4.740 0.001 0.000 0.288 84 N C -1.317 174.222 175.510 0.048 0.000 1.094 84 N CA -0.657 52.433 53.050 0.067 0.000 0.817 84 N CB 1.627 40.172 38.487 0.097 0.000 1.604 84 N HN 0.582 nan 8.380 nan 0.000 0.473 85 S N 1.379 117.082 115.700 0.006 0.000 2.521 85 S HA 0.521 4.991 4.470 0.001 0.000 0.295 85 S C -1.122 173.442 174.600 -0.061 0.000 1.098 85 S CA -0.935 57.251 58.200 -0.022 0.000 0.999 85 S CB 1.844 65.005 63.200 -0.064 0.000 1.034 85 S HN 0.461 nan 8.310 nan 0.000 0.483 86 E N 2.135 122.286 120.200 -0.082 0.000 2.063 86 E HA 0.282 4.632 4.350 0.001 0.000 0.265 86 E C -1.154 175.325 176.600 -0.202 0.000 0.919 86 E CA -0.571 55.735 56.400 -0.156 0.000 0.756 86 E CB 1.222 30.794 29.700 -0.214 0.000 1.120 86 E HN 0.505 nan 8.360 nan 0.000 0.414 87 L N 4.503 125.592 121.223 -0.224 0.000 2.401 87 L HA 0.158 4.498 4.340 0.001 0.000 0.283 87 L C 0.127 176.968 176.870 -0.047 0.000 1.151 87 L CA 0.186 54.867 54.840 -0.266 0.000 0.942 87 L CB -0.342 41.253 42.059 -0.773 0.000 1.283 87 L HN 0.316 nan 8.230 nan 0.000 0.442 88 L N 5.579 126.851 121.223 0.081 0.000 2.416 88 L HA 0.140 4.480 4.340 0.001 0.000 0.272 88 L C -0.887 176.112 176.870 0.215 0.000 1.161 88 L CA -1.477 53.405 54.840 0.070 0.000 0.845 88 L CB 0.215 42.255 42.059 -0.032 0.000 1.119 88 L HN 0.356 nan 8.230 nan 0.000 0.464 89 P HA -0.253 nan 4.420 nan 0.000 0.217 89 P C 1.665 179.001 177.300 0.059 0.000 1.148 89 P CA 1.386 64.561 63.100 0.124 0.000 0.834 89 P CB 0.105 31.847 31.700 0.070 0.000 0.783 90 M N -0.432 119.195 119.600 0.045 0.000 2.082 90 M HA -0.205 4.275 4.480 0.001 0.000 0.258 90 M C 1.853 178.146 176.300 -0.013 0.000 1.069 90 M CA 2.503 57.814 55.300 0.018 0.000 1.102 90 M CB -0.561 32.055 32.600 0.028 0.000 1.336 90 M HN -0.099 nan 8.290 nan 0.000 0.404 91 A N -0.816 122.002 122.820 -0.004 0.000 2.119 91 A HA 0.121 4.441 4.320 0.001 0.000 0.217 91 A C 1.040 178.453 177.584 -0.285 0.000 1.153 91 A CA 0.984 52.983 52.037 -0.063 0.000 0.692 91 A CB -0.301 18.742 19.000 0.073 0.000 0.799 91 A HN 0.587 nan 8.150 nan 0.000 0.458 92 S N -2.211 113.248 115.700 -0.403 0.000 2.578 92 S HA 0.396 4.866 4.470 0.001 0.000 0.285 92 S C -2.842 171.605 174.600 -0.255 0.000 1.126 92 S CA -0.334 57.567 58.200 -0.499 0.000 0.878 92 S CB 1.361 63.859 63.200 -1.170 0.000 1.091 92 S HN -0.073 nan 8.310 nan 0.000 0.450 93 P HA 0.045 nan 4.420 nan 0.000 0.230 93 P C 1.133 178.446 177.300 0.021 0.000 1.158 93 P CA 1.192 64.271 63.100 -0.035 0.000 0.769 93 P CB -0.453 31.231 31.700 -0.027 0.000 0.807 94 T N -5.370 109.206 114.554 0.036 0.000 3.086 94 T HA 0.144 4.494 4.350 0.001 0.000 0.250 94 T C 0.263 175.185 174.700 0.370 0.000 1.074 94 T CA -0.314 61.884 62.100 0.162 0.000 0.988 94 T CB -0.595 68.379 68.868 0.178 0.000 0.988 94 T HN -0.262 nan 8.240 nan 0.000 0.530 95 F N 3.114 123.063 119.950 -0.003 0.000 2.390 95 F HA 0.521 5.049 4.527 0.001 0.000 0.361 95 F C 0.536 176.321 175.800 -0.025 0.000 1.124 95 F CA -2.071 55.910 58.000 -0.031 0.000 1.149 95 F CB 0.484 39.456 39.000 -0.045 0.000 1.160 95 F HN 0.082 nan 8.300 nan 0.000 0.501 96 E N 5.120 125.387 120.200 0.112 0.000 2.343 96 E HA 0.262 4.613 4.350 0.001 0.000 0.269 96 E C -2.010 174.604 176.600 0.023 0.000 1.047 96 E CA -1.571 54.860 56.400 0.052 0.000 0.874 96 E CB 0.552 30.264 29.700 0.020 0.000 1.033 96 E HN 0.271 nan 8.360 nan 0.000 0.409 97 P HA 0.395 nan 4.420 nan 0.000 0.279 97 P C 0.162 177.458 177.300 -0.007 0.000 1.282 97 P CA -0.154 62.950 63.100 0.007 0.000 0.788 97 P CB 0.685 32.394 31.700 0.015 0.000 1.139 98 G N -0.491 108.303 108.800 -0.010 0.000 2.566 98 G HA2 -0.008 3.953 3.960 0.001 0.000 0.599 98 G HA3 -0.008 3.953 3.960 0.001 0.000 0.599 98 G C -2.840 172.046 174.900 -0.023 0.000 1.292 98 G CA -0.622 44.470 45.100 -0.012 0.000 0.922 98 G HN 0.686 nan 8.290 nan 0.000 0.514 99 P HA 0.415 nan 4.420 nan 0.000 0.270 99 P C -2.527 174.748 177.300 -0.042 0.000 1.223 99 P CA -0.807 62.279 63.100 -0.023 0.000 0.785 99 P CB -0.640 31.053 31.700 -0.013 0.000 0.923 100 P HA 0.006 nan 4.420 nan 0.000 0.260 100 P C 0.103 177.357 177.300 -0.077 0.000 1.185 100 P CA 0.389 63.443 63.100 -0.077 0.000 0.763 100 P CB 0.042 31.705 31.700 -0.062 0.000 0.776 101 D N 1.964 122.300 120.400 -0.106 0.000 2.414 101 D HA -0.004 4.636 4.640 0.001 0.000 0.259 101 D C 0.992 177.239 176.300 -0.089 0.000 1.269 101 D CA -0.313 53.632 54.000 -0.092 0.000 1.028 101 D CB 0.482 41.218 40.800 -0.107 0.000 1.093 101 D HN 0.331 nan 8.370 nan 0.000 0.545 102 E N -0.584 119.577 120.200 -0.066 0.000 2.086 102 E HA -0.308 4.042 4.350 0.001 0.000 0.205 102 E C 2.101 178.663 176.600 -0.064 0.000 1.027 102 E CA 1.679 58.050 56.400 -0.048 0.000 0.830 102 E CB -0.055 29.626 29.700 -0.032 0.000 0.751 102 E HN 0.438 nan 8.360 nan 0.000 0.456 103 R N 0.226 120.663 120.500 -0.105 0.000 2.081 103 R HA -0.138 4.202 4.340 0.001 0.000 0.235 103 R C 2.540 178.721 176.300 -0.198 0.000 1.131 103 R CA 1.620 57.635 56.100 -0.143 0.000 0.960 103 R CB -0.255 29.916 30.300 -0.214 0.000 0.856 103 R HN 0.012 nan 8.270 nan 0.000 0.436 104 S N -0.527 115.034 115.700 -0.232 0.000 2.345 104 S HA -0.088 4.382 4.470 0.001 0.000 0.220 104 S C 1.916 176.438 174.600 -0.130 0.000 1.031 104 S CA 1.345 59.410 58.200 -0.224 0.000 0.996 104 S CB -0.198 62.872 63.200 -0.217 0.000 0.882 104 S HN 0.232 nan 8.310 nan 0.000 0.445 105 V N 2.069 121.931 119.914 -0.086 0.000 2.324 105 V HA -0.205 3.916 4.120 0.001 0.000 0.250 105 V C 2.565 178.651 176.094 -0.012 0.000 1.060 105 V CA 2.431 64.708 62.300 -0.040 0.000 1.042 105 V CB -0.780 31.026 31.823 -0.027 0.000 0.650 105 V HN 0.609 nan 8.190 nan 0.000 0.450 106 E N -0.234 119.965 120.200 -0.001 0.000 2.017 106 E HA -0.220 4.130 4.350 0.001 0.000 0.193 106 E C 2.364 179.032 176.600 0.112 0.000 0.997 106 E CA 1.455 57.897 56.400 0.069 0.000 0.804 106 E CB -0.210 29.556 29.700 0.110 0.000 0.757 106 E HN 0.442 nan 8.360 nan 0.000 0.448 107 L N 1.008 122.231 121.223 0.000 0.000 1.997 107 L HA -0.238 4.102 4.340 0.001 0.000 0.216 107 L C 2.499 179.351 176.870 -0.030 0.000 1.074 107 L CA 2.278 57.027 54.840 -0.151 0.000 0.763 107 L CB -1.051 40.768 42.059 -0.400 0.000 0.890 107 L HN 0.229 nan 8.230 nan 0.000 0.434 108 S N -0.482 115.196 115.700 -0.037 0.000 2.353 108 S HA -0.215 4.255 4.470 0.001 0.000 0.222 108 S C 1.954 176.574 174.600 0.034 0.000 1.035 108 S CA 1.573 59.771 58.200 -0.004 0.000 1.025 108 S CB -0.110 63.083 63.200 -0.012 0.000 0.902 108 S HN 0.483 nan 8.310 nan 0.000 0.440 109 R N -0.005 120.520 120.500 0.042 0.000 2.120 109 R HA -0.017 4.323 4.340 0.001 0.000 0.234 109 R C 2.196 178.539 176.300 0.071 0.000 1.123 109 R CA 1.315 57.444 56.100 0.049 0.000 0.975 109 R CB -0.447 29.877 30.300 0.040 0.000 0.866 109 R HN 0.303 nan 8.270 nan 0.000 0.446 110 V N 0.326 120.311 119.914 0.117 0.000 2.427 110 V HA -0.187 3.933 4.120 0.001 0.000 0.248 110 V C 2.244 178.418 176.094 0.134 0.000 1.051 110 V CA 1.432 63.821 62.300 0.149 0.000 1.048 110 V CB -0.137 31.846 31.823 0.268 0.000 0.666 110 V HN 0.116 nan 8.190 nan 0.000 0.456 111 V N 0.206 120.196 119.914 0.127 0.000 2.307 111 V HA -0.268 3.852 4.120 0.001 0.000 0.245 111 V C 2.409 178.543 176.094 0.067 0.000 1.045 111 V CA 2.315 64.672 62.300 0.095 0.000 1.024 111 V CB -0.655 31.209 31.823 0.068 0.000 0.651 111 V HN 0.657 nan 8.190 nan 0.000 0.449 112 D N -0.002 120.432 120.400 0.056 0.000 2.123 112 D HA -0.242 4.398 4.640 0.001 0.000 0.196 112 D C 2.350 178.675 176.300 0.041 0.000 0.992 112 D CA 1.539 55.565 54.000 0.043 0.000 0.833 112 D CB 0.058 40.880 40.800 0.037 0.000 0.954 112 D HN 0.342 nan 8.370 nan 0.000 0.455 113 R N 0.024 120.551 120.500 0.045 0.000 2.073 113 R HA -0.148 4.193 4.340 0.001 0.000 0.234 113 R C 2.722 179.045 176.300 0.038 0.000 1.134 113 R CA 1.653 57.775 56.100 0.037 0.000 0.952 113 R CB -0.772 29.551 30.300 0.039 0.000 0.850 113 R HN 0.257 nan 8.270 nan 0.000 0.433 114 C N 0.350 119.679 119.300 0.049 0.000 2.413 114 C HA -0.119 4.342 4.460 0.001 0.000 0.277 114 C C 2.555 177.569 174.990 0.040 0.000 1.228 114 C CA 0.838 59.885 59.018 0.048 0.000 1.731 114 C CB -0.926 26.853 27.740 0.064 0.000 2.042 114 C HN 0.564 nan 8.230 nan 0.000 0.468 115 I N 0.580 121.174 120.570 0.039 0.000 2.226 115 I HA -0.140 4.031 4.170 0.001 0.000 0.245 115 I C 2.719 178.853 176.117 0.027 0.000 1.100 115 I CA 1.707 63.026 61.300 0.031 0.000 1.374 115 I CB -0.605 37.413 38.000 0.030 0.000 1.057 115 I HN 0.328 nan 8.210 nan 0.000 0.413 116 R N 0.320 120.836 120.500 0.028 0.000 2.062 116 R HA -0.122 4.218 4.340 0.001 0.000 0.229 116 R C 2.076 178.389 176.300 0.022 0.000 1.128 116 R CA 1.218 57.333 56.100 0.025 0.000 0.960 116 R CB -0.024 30.291 30.300 0.024 0.000 0.855 116 R HN 0.216 nan 8.270 nan 0.000 0.432 117 E N 0.383 120.596 120.200 0.021 0.000 2.208 117 E HA -0.093 4.258 4.350 0.001 0.000 0.193 117 E C 1.823 178.434 176.600 0.018 0.000 0.988 117 E CA 1.309 57.720 56.400 0.018 0.000 0.828 117 E CB 0.013 29.724 29.700 0.017 0.000 0.763 117 E HN 0.423 nan 8.360 nan 0.000 0.478 118 S N 0.638 116.350 115.700 0.021 0.000 2.515 118 S HA -0.074 4.397 4.470 0.001 0.000 0.231 118 S C 0.810 175.420 174.600 0.017 0.000 0.987 118 S CA 0.013 58.225 58.200 0.020 0.000 0.936 118 S CB -0.272 62.941 63.200 0.023 0.000 0.766 118 S HN 0.183 nan 8.310 nan 0.000 0.528 119 R N -0.463 120.048 120.500 0.018 0.000 3.416 119 R HA -0.210 4.130 4.340 0.001 0.000 0.263 119 R C 0.823 177.132 176.300 0.015 0.000 1.053 119 R CA 0.926 57.036 56.100 0.017 0.000 0.705 119 R CB -2.577 27.732 30.300 0.015 0.000 1.124 119 R HN 0.669 nan 8.270 nan 0.000 0.444 120 M N 0.206 119.815 119.600 0.015 0.000 2.117 120 M HA -0.053 4.427 4.480 0.001 0.000 0.262 120 M C 0.542 176.847 176.300 0.009 0.000 1.065 120 M CA 1.861 57.168 55.300 0.012 0.000 1.114 120 M CB 0.307 32.915 32.600 0.013 0.000 1.361 120 M HN 0.297 nan 8.290 nan 0.000 0.408 121 I N 1.043 121.619 120.570 0.010 0.000 2.354 121 I HA 0.137 4.307 4.170 0.001 0.000 0.292 121 I C -0.603 175.523 176.117 0.014 0.000 0.989 121 I CA -0.717 60.587 61.300 0.008 0.000 1.188 121 I CB 1.335 39.338 38.000 0.004 0.000 1.342 121 I HN -0.043 nan 8.210 nan 0.000 0.457 122 D N 6.972 127.380 120.400 0.013 0.000 2.455 122 D HA 0.132 4.773 4.640 0.001 0.000 0.234 122 D C 1.202 177.518 176.300 0.027 0.000 1.224 122 D CA 0.138 54.149 54.000 0.019 0.000 0.999 122 D CB 0.535 41.346 40.800 0.017 0.000 1.072 122 D HN 0.437 nan 8.370 nan 0.000 0.514 123 L N 1.922 123.164 121.223 0.032 0.000 2.189 123 L HA -0.181 4.160 4.340 0.001 0.000 0.214 123 L C 2.131 179.028 176.870 0.046 0.000 1.097 123 L CA 0.963 55.828 54.840 0.042 0.000 0.764 123 L CB -0.282 41.804 42.059 0.044 0.000 0.900 123 L HN 0.387 nan 8.230 nan 0.000 0.436 124 E N 0.522 120.745 120.200 0.038 0.000 2.160 124 E HA -0.209 4.142 4.350 0.001 0.000 0.195 124 E C 1.892 178.518 176.600 0.042 0.000 0.991 124 E CA 1.058 57.479 56.400 0.036 0.000 0.810 124 E CB 0.051 29.768 29.700 0.028 0.000 0.742 124 E HN 0.506 nan 8.360 nan 0.000 0.466 125 K N 0.135 120.562 120.400 0.046 0.000 2.459 125 K HA 0.050 4.370 4.320 0.001 0.000 0.193 125 K C 1.695 178.350 176.600 0.092 0.000 1.030 125 K CA 0.221 56.541 56.287 0.055 0.000 1.026 125 K CB 0.318 32.841 32.500 0.040 0.000 0.809 125 K HN 0.162 nan 8.250 nan 0.000 0.504 126 L N 0.365 121.652 121.223 0.107 0.000 2.567 126 L HA 0.065 4.406 4.340 0.001 0.000 0.225 126 L C 1.166 178.138 176.870 0.170 0.000 1.119 126 L CA -0.452 54.505 54.840 0.195 0.000 0.871 126 L CB 0.065 42.226 42.059 0.171 0.000 1.036 126 L HN 0.128 nan 8.230 nan 0.000 0.459 127 C N 0.422 119.773 119.300 0.084 0.000 2.597 127 C HA -0.004 4.457 4.460 0.001 0.000 0.412 127 C C 1.704 176.703 174.990 0.016 0.000 1.348 127 C CA 0.131 59.167 59.018 0.032 0.000 1.769 127 C CB 0.097 27.850 27.740 0.022 0.000 2.641 127 C HN 0.314 nan 8.230 nan 0.000 0.612 128 I N 3.212 123.752 120.570 -0.050 0.000 3.632 128 I HA 0.359 4.530 4.170 0.001 0.000 0.246 128 I C 0.074 176.158 176.117 -0.055 0.000 1.125 128 I CA 0.442 61.699 61.300 -0.072 0.000 1.519 128 I CB -0.076 37.818 38.000 -0.175 0.000 1.555 128 I HN 0.448 nan 8.210 nan 0.000 0.452 129 I N 1.423 121.951 120.570 -0.070 0.000 2.382 129 I HA 0.172 4.343 4.170 0.001 0.000 0.285 129 I C -0.069 176.023 176.117 -0.042 0.000 1.007 129 I CA -0.491 60.779 61.300 -0.049 0.000 1.142 129 I CB 1.293 39.262 38.000 -0.053 0.000 1.289 129 I HN 0.153 nan 8.210 nan 0.000 0.453 130 E N 5.302 125.487 120.200 -0.025 0.000 2.820 130 E HA -0.021 4.329 4.350 0.001 0.000 0.251 130 E C 1.081 177.670 176.600 -0.019 0.000 0.944 130 E CA 1.086 57.476 56.400 -0.017 0.000 0.955 130 E CB 0.243 29.939 29.700 -0.007 0.000 0.904 130 E HN 0.955 nan 8.360 nan 0.000 0.513 131 G N 2.741 111.529 108.800 -0.020 0.000 2.160 131 G HA2 -0.300 3.660 3.960 0.001 0.000 0.244 131 G HA3 -0.300 3.660 3.960 0.001 0.000 0.244 131 G C 0.426 175.308 174.900 -0.030 0.000 1.022 131 G CA 0.487 45.577 45.100 -0.017 0.000 0.741 131 G HN 0.616 nan 8.290 nan 0.000 0.508 132 S N -1.599 114.072 115.700 -0.048 0.000 4.997 132 S HA 0.275 4.745 4.470 0.001 0.000 0.169 132 S C -0.203 174.346 174.600 -0.085 0.000 1.122 132 S CA 0.929 59.094 58.200 -0.058 0.000 1.305 132 S CB 0.365 63.535 63.200 -0.050 0.000 1.806 132 S HN 0.280 nan 8.310 nan 0.000 0.547 133 K N 2.336 122.676 120.400 -0.099 0.000 2.463 133 K HA 0.633 4.953 4.320 0.001 0.000 0.255 133 K C -0.850 175.652 176.600 -0.163 0.000 0.942 133 K CA -0.409 55.791 56.287 -0.145 0.000 0.814 133 K CB 1.877 34.280 32.500 -0.161 0.000 1.122 133 K HN 0.458 nan 8.250 nan 0.000 0.425 134 V N -1.173 118.630 119.914 -0.186 0.000 3.181 134 V HA 0.583 4.703 4.120 0.001 0.000 0.308 134 V C -1.353 174.636 176.094 -0.175 0.000 1.214 134 V CA -1.327 60.879 62.300 -0.158 0.000 1.053 134 V CB 1.730 33.511 31.823 -0.071 0.000 1.069 134 V HN 0.740 nan 8.190 nan 0.000 0.441 135 W N 1.880 123.153 121.300 -0.045 0.000 2.304 135 W HA 0.666 5.327 4.660 0.000 0.000 0.313 135 W C 0.236 176.711 176.519 -0.072 0.000 1.323 135 W CA -0.387 56.934 57.345 -0.039 0.000 1.223 135 W CB 1.121 30.568 29.460 -0.023 0.000 1.237 135 W HN 0.476 nan 8.180 nan 0.000 0.535 136 M N 4.995 124.741 119.600 0.243 0.000 2.101 136 M HA 0.230 4.711 4.480 0.001 0.000 0.340 136 M C -0.912 175.398 176.300 0.016 0.000 1.057 136 M CA -1.048 54.255 55.300 0.006 0.000 0.984 136 M CB 0.827 33.350 32.600 -0.129 0.000 1.560 136 M HN 0.027 nan 8.290 nan 0.000 0.435 137 L N 4.606 125.785 121.223 -0.074 0.000 2.268 137 L HA 0.382 4.722 4.340 0.001 0.000 0.289 137 L C -0.879 175.921 176.870 -0.117 0.000 1.064 137 L CA 0.133 54.954 54.840 -0.033 0.000 0.824 137 L CB -0.237 41.808 42.059 -0.024 0.000 1.202 137 L HN 0.452 nan 8.230 nan 0.000 0.433 138 F N 4.739 124.713 119.950 0.040 0.000 2.439 138 F HA 0.224 4.751 4.527 0.000 0.000 0.356 138 F C 0.124 175.939 175.800 0.025 0.000 1.161 138 F CA -0.510 57.512 58.000 0.035 0.000 1.151 138 F CB 0.355 39.375 39.000 0.034 0.000 1.222 138 F HN 0.149 nan 8.300 nan 0.000 0.558 139 L N 4.632 125.940 121.223 0.142 0.000 2.283 139 L HA 0.231 4.571 4.340 0.001 0.000 0.287 139 L C -0.146 176.798 176.870 0.123 0.000 1.073 139 L CA -0.220 54.683 54.840 0.104 0.000 0.822 139 L CB 0.139 42.233 42.059 0.060 0.000 1.186 139 L HN 0.405 nan 8.230 nan 0.000 0.436 140 D N 4.204 124.672 120.400 0.114 0.000 2.440 140 D HA 0.366 5.007 4.640 0.001 0.000 0.239 140 D C -0.713 175.650 176.300 0.106 0.000 1.084 140 D CA -0.430 53.638 54.000 0.113 0.000 0.843 140 D CB 2.176 43.039 40.800 0.105 0.000 1.097 140 D HN 0.105 nan 8.370 nan 0.000 0.531 141 L N 2.787 124.071 121.223 0.101 0.000 2.264 141 L HA 0.233 4.573 4.340 0.001 0.000 0.289 141 L C -0.057 176.890 176.870 0.129 0.000 1.044 141 L CA -0.401 54.494 54.840 0.091 0.000 0.807 141 L CB 0.807 42.889 42.059 0.040 0.000 1.192 141 L HN 0.304 nan 8.230 nan 0.000 0.425 142 H N 3.215 122.295 119.070 0.017 0.000 2.718 142 H HA 0.514 5.070 4.556 0.000 0.000 0.295 142 H C -0.755 174.594 175.328 0.035 0.000 1.051 142 H CA -0.492 55.569 56.048 0.022 0.000 1.260 142 H CB 0.623 30.398 29.762 0.022 0.000 1.403 142 H HN 0.386 nan 8.280 nan 0.000 0.488 143 I N 6.056 126.599 120.570 -0.046 0.000 2.379 143 I HA -0.033 4.137 4.170 0.001 0.000 0.290 143 I C 0.718 176.860 176.117 0.040 0.000 1.063 143 I CA 0.236 61.555 61.300 0.032 0.000 1.351 143 I CB 0.592 38.629 38.000 0.062 0.000 1.410 143 I HN 0.683 nan 8.210 nan 0.000 0.505 144 I N 3.210 123.825 120.570 0.075 0.000 3.081 144 I HA 0.173 4.344 4.170 0.001 0.000 0.274 144 I C 0.294 176.443 176.117 0.054 0.000 1.178 144 I CA 0.910 62.252 61.300 0.071 0.000 1.460 144 I CB -0.400 37.651 38.000 0.085 0.000 1.137 144 I HN 0.466 nan 8.210 nan 0.000 0.443 145 D N -0.550 119.889 120.400 0.065 0.000 2.977 145 D HA 0.224 4.864 4.640 0.001 0.000 0.220 145 D C -1.655 174.703 176.300 0.096 0.000 1.267 145 D CA -0.330 53.694 54.000 0.041 0.000 0.884 145 D CB 2.167 42.980 40.800 0.022 0.000 1.667 145 D HN -0.092 nan 8.370 nan 0.000 0.536 146 Y N 2.440 122.674 120.300 -0.110 0.000 2.338 146 Y HA 0.481 5.031 4.550 0.001 0.000 0.328 146 Y C -0.764 175.081 175.900 -0.092 0.000 0.965 146 Y CA -0.837 57.205 58.100 -0.098 0.000 1.208 146 Y CB 1.355 39.704 38.460 -0.186 0.000 1.132 146 Y HN 0.198 nan 8.280 nan 0.000 0.469 147 D N 3.862 124.022 120.400 -0.400 0.000 2.740 147 D HA 0.402 5.042 4.640 0.001 0.000 0.301 147 D C -0.253 175.811 176.300 -0.393 0.000 1.408 147 D CA 0.819 54.564 54.000 -0.425 0.000 0.808 147 D CB 0.144 40.830 40.800 -0.190 0.000 1.128 147 D HN 0.955 nan 8.370 nan 0.000 0.465 148 G N 1.588 110.059 108.800 -0.547 0.000 2.885 148 G HA2 0.126 4.087 3.960 0.001 0.000 0.685 148 G HA3 0.126 4.087 3.960 0.001 0.000 0.685 148 G C -0.404 174.581 174.900 0.141 0.000 1.216 148 G CA -0.608 44.411 45.100 -0.135 0.000 0.790 148 G HN 0.364 nan 8.290 nan 0.000 0.631 149 N N -0.482 118.388 118.700 0.284 0.000 2.573 149 N HA -0.136 4.604 4.740 0.001 0.000 0.275 149 N C 1.074 176.730 175.510 0.243 0.000 1.208 149 N CA 0.993 54.205 53.050 0.271 0.000 0.688 149 N CB -0.825 37.764 38.487 0.169 0.000 0.882 149 N HN 0.930 nan 8.380 nan 0.000 0.548 150 L N 1.704 123.030 121.223 0.171 0.000 2.109 150 L HA 0.128 4.468 4.340 0.001 0.000 0.207 150 L C 1.906 178.728 176.870 -0.081 0.000 1.086 150 L CA 1.577 56.397 54.840 -0.035 0.000 0.760 150 L CB -0.799 41.079 42.059 -0.302 0.000 0.910 150 L HN 0.540 nan 8.230 nan 0.000 0.437 151 F N 0.174 120.172 119.950 0.081 0.000 2.075 151 F HA -0.219 4.308 4.527 0.000 0.000 0.297 151 F C 2.307 178.149 175.800 0.070 0.000 1.113 151 F CA 1.380 59.418 58.000 0.063 0.000 1.218 151 F CB -0.749 38.286 39.000 0.057 0.000 0.984 151 F HN 0.140 nan 8.300 nan 0.000 0.472 152 D N 0.219 120.792 120.400 0.289 0.000 2.117 152 D HA -0.102 4.539 4.640 0.001 0.000 0.198 152 D C 2.322 178.706 176.300 0.140 0.000 0.982 152 D CA 1.379 55.506 54.000 0.212 0.000 0.828 152 D CB -0.757 40.208 40.800 0.274 0.000 0.967 152 D HN 0.229 nan 8.370 nan 0.000 0.464 153 A N 1.022 123.920 122.820 0.130 0.000 1.902 153 A HA -0.027 4.294 4.320 0.001 0.000 0.217 153 A C 2.286 179.910 177.584 0.066 0.000 1.181 153 A CA 2.166 54.256 52.037 0.087 0.000 0.623 153 A CB -0.700 18.355 19.000 0.091 0.000 0.818 153 A HN 0.235 nan 8.150 nan 0.000 0.443 154 A N -0.614 122.242 122.820 0.060 0.000 1.855 154 A HA 0.021 4.341 4.320 0.001 0.000 0.215 154 A C 2.227 179.844 177.584 0.055 0.000 1.191 154 A CA 1.725 53.786 52.037 0.039 0.000 0.613 154 A CB -0.998 18.000 19.000 -0.003 0.000 0.829 154 A HN 0.383 nan 8.150 nan 0.000 0.442 155 V N -0.165 119.796 119.914 0.078 0.000 2.343 155 V HA -0.221 3.899 4.120 0.001 0.000 0.247 155 V C 2.498 178.623 176.094 0.052 0.000 1.051 155 V CA 1.924 64.268 62.300 0.073 0.000 1.036 155 V CB -0.767 31.113 31.823 0.094 0.000 0.654 155 V HN 0.559 nan 8.190 nan 0.000 0.451 156 L N 0.810 122.062 121.223 0.048 0.000 2.046 156 L HA -0.091 4.249 4.340 0.001 0.000 0.208 156 L C 2.432 179.321 176.870 0.032 0.000 1.077 156 L CA 2.462 57.321 54.840 0.031 0.000 0.747 156 L CB -1.134 40.936 42.059 0.017 0.000 0.896 156 L HN 0.250 nan 8.230 nan 0.000 0.432 157 A N -2.011 120.832 122.820 0.038 0.000 1.929 157 A HA -0.137 4.183 4.320 0.001 0.000 0.216 157 A C 2.206 179.809 177.584 0.031 0.000 1.176 157 A CA 1.958 54.016 52.037 0.035 0.000 0.628 157 A CB -1.006 18.018 19.000 0.042 0.000 0.816 157 A HN 0.493 nan 8.150 nan 0.000 0.444 158 T N -0.246 114.329 114.554 0.035 0.000 2.737 158 T HA -0.116 4.234 4.350 0.001 0.000 0.265 158 T C 1.893 176.608 174.700 0.024 0.000 1.038 158 T CA 1.557 63.676 62.100 0.032 0.000 1.144 158 T CB -0.518 68.372 68.868 0.037 0.000 0.866 158 T HN 0.125 nan 8.240 nan 0.000 0.434 159 V N 1.869 121.798 119.914 0.025 0.000 2.287 159 V HA -0.223 3.897 4.120 0.001 0.000 0.248 159 V C 2.928 179.028 176.094 0.010 0.000 1.053 159 V CA 1.850 64.160 62.300 0.018 0.000 1.027 159 V CB -1.290 30.545 31.823 0.020 0.000 0.646 159 V HN 0.556 nan 8.190 nan 0.000 0.447 160 A N -0.064 122.764 122.820 0.013 0.000 1.883 160 A HA -0.181 4.139 4.320 0.001 0.000 0.217 160 A C 2.435 180.019 177.584 0.000 0.000 1.186 160 A CA 2.373 54.413 52.037 0.006 0.000 0.624 160 A CB -0.928 18.078 19.000 0.011 0.000 0.822 160 A HN 0.612 nan 8.150 nan 0.000 0.444 161 A N -0.498 122.325 122.820 0.006 0.000 1.933 161 A HA -0.045 4.276 4.320 0.001 0.000 0.218 161 A C 2.178 179.757 177.584 -0.008 0.000 1.175 161 A CA 1.522 53.559 52.037 0.001 0.000 0.628 161 A CB -0.591 18.415 19.000 0.010 0.000 0.814 161 A HN 0.485 nan 8.150 nan 0.000 0.444 162 L N -1.032 120.188 121.223 -0.005 0.000 2.083 162 L HA -0.157 4.184 4.340 0.001 0.000 0.209 162 L C 2.318 179.174 176.870 -0.023 0.000 1.083 162 L CA 0.547 55.379 54.840 -0.014 0.000 0.752 162 L CB -0.409 41.646 42.059 -0.007 0.000 0.899 162 L HN 0.275 nan 8.230 nan 0.000 0.433 163 L N -0.288 120.925 121.223 -0.017 0.000 2.141 163 L HA -0.207 4.134 4.340 0.001 0.000 0.209 163 L C 2.022 178.876 176.870 -0.027 0.000 1.094 163 L CA 1.710 56.537 54.840 -0.021 0.000 0.763 163 L CB -0.966 41.083 42.059 -0.016 0.000 0.908 163 L HN 0.268 nan 8.230 nan 0.000 0.437 164 D N -1.487 118.898 120.400 -0.026 0.000 2.317 164 D HA -0.081 4.559 4.640 0.001 0.000 0.211 164 D C 0.369 176.646 176.300 -0.038 0.000 0.966 164 D CA 0.244 54.227 54.000 -0.029 0.000 0.876 164 D CB 0.239 41.025 40.800 -0.022 0.000 0.927 164 D HN 0.152 nan 8.370 nan 0.000 0.519 165 T N 1.575 116.102 114.554 -0.045 0.000 2.888 165 T HA 0.228 4.578 4.350 0.001 0.000 0.301 165 T C 0.105 174.757 174.700 -0.081 0.000 1.001 165 T CA -0.151 61.910 62.100 -0.065 0.000 1.147 165 T CB 0.787 69.610 68.868 -0.075 0.000 0.931 165 T HN -0.022 nan 8.240 nan 0.000 0.541 166 R N 2.904 123.349 120.500 -0.091 0.000 2.561 166 R HA 0.581 4.922 4.340 0.001 0.000 0.297 166 R C -0.335 175.876 176.300 -0.149 0.000 0.969 166 R CA -0.698 55.341 56.100 -0.102 0.000 0.879 166 R CB 1.703 31.961 30.300 -0.070 0.000 1.178 166 R HN 0.774 nan 8.270 nan 0.000 0.445 167 I N -0.617 119.831 120.570 -0.205 0.000 2.689 167 I HA 0.646 4.816 4.170 0.001 0.000 0.299 167 I C -2.480 173.512 176.117 -0.208 0.000 1.059 167 I CA -2.851 58.259 61.300 -0.317 0.000 1.055 167 I CB 2.694 40.297 38.000 -0.661 0.000 1.243 167 I HN 0.248 nan 8.210 nan 0.000 0.425 168 P HA 0.100 nan 4.420 nan 0.000 0.269 168 P C -0.374 176.998 177.300 0.120 0.000 1.209 168 P CA -0.071 63.050 63.100 0.034 0.000 0.776 168 P CB 0.773 32.551 31.700 0.129 0.000 0.876 169 A N 2.575 125.461 122.820 0.111 0.000 2.488 169 A HA 0.442 4.762 4.320 0.001 0.000 0.249 169 A C 0.567 178.276 177.584 0.208 0.000 1.083 169 A CA -0.118 52.004 52.037 0.142 0.000 0.768 169 A CB -0.491 18.558 19.000 0.081 0.000 1.017 169 A HN 0.581 nan 8.150 nan 0.000 0.496 170 A N 3.650 126.632 122.820 0.270 0.000 2.273 170 A HA 0.584 4.905 4.320 0.001 0.000 0.320 170 A C -0.101 177.532 177.584 0.081 0.000 1.358 170 A CA -0.460 51.683 52.037 0.177 0.000 0.910 170 A CB 0.044 19.134 19.000 0.149 0.000 1.159 170 A HN 0.836 nan 8.150 nan 0.000 0.526 171 E N 0.698 120.926 120.200 0.047 0.000 2.283 171 E HA 0.526 4.876 4.350 0.001 0.000 0.271 171 E C -0.662 175.937 176.600 -0.002 0.000 1.031 171 E CA -0.221 56.194 56.400 0.024 0.000 0.868 171 E CB 1.744 31.458 29.700 0.024 0.000 1.094 171 E HN 0.364 nan 8.360 nan 0.000 0.401 172 V N 2.375 122.287 119.914 -0.004 0.000 2.370 172 V HA 0.415 4.535 4.120 0.001 0.000 0.283 172 V C -0.246 175.841 176.094 -0.011 0.000 1.023 172 V CA -0.482 61.809 62.300 -0.016 0.000 0.857 172 V CB 1.195 33.007 31.823 -0.018 0.000 0.985 172 V HN 0.580 nan 8.190 nan 0.000 0.443 173 E N 2.730 122.921 120.200 -0.014 0.000 2.304 173 E HA 0.332 4.682 4.350 0.001 0.000 0.277 173 E C -0.518 176.074 176.600 -0.013 0.000 0.898 173 E CA -0.429 55.965 56.400 -0.010 0.000 0.764 173 E CB 1.939 31.635 29.700 -0.007 0.000 1.216 173 E HN 0.727 nan 8.360 nan 0.000 0.419 174 D N 2.042 122.435 120.400 -0.011 0.000 2.628 174 D HA -0.277 4.363 4.640 0.001 0.000 0.161 174 D C 0.810 177.101 176.300 -0.015 0.000 1.667 174 D CA 2.710 56.703 54.000 -0.012 0.000 1.663 174 D CB -0.898 39.895 40.800 -0.011 0.000 1.324 174 D HN 0.835 nan 8.370 nan 0.000 0.418 175 G N -1.127 107.662 108.800 -0.020 0.000 2.624 175 G HA2 -0.159 3.801 3.960 0.001 0.000 0.190 175 G HA3 -0.159 3.801 3.960 0.001 0.000 0.190 175 G C 0.045 174.925 174.900 -0.032 0.000 1.008 175 G CA 0.220 45.305 45.100 -0.024 0.000 0.731 175 G HN 0.391 nan 8.290 nan 0.000 0.478 176 E N 0.043 120.224 120.200 -0.031 0.000 2.342 176 E HA 0.510 4.861 4.350 0.001 0.000 0.257 176 E C -0.382 176.188 176.600 -0.049 0.000 1.150 176 E CA -0.512 55.864 56.400 -0.040 0.000 0.926 176 E CB 2.181 31.862 29.700 -0.032 0.000 1.074 176 E HN 0.057 nan 8.360 nan 0.000 0.449 177 V N 2.385 122.259 119.914 -0.066 0.000 2.304 177 V HA 0.084 4.205 4.120 0.001 0.000 0.269 177 V C -0.065 175.990 176.094 -0.065 0.000 1.036 177 V CA -0.559 61.690 62.300 -0.085 0.000 0.840 177 V CB 0.943 32.678 31.823 -0.146 0.000 1.036 177 V HN 0.347 nan 8.190 nan 0.000 0.466 178 V N 6.901 126.792 119.914 -0.038 0.000 2.470 178 V HA 0.248 4.368 4.120 0.001 0.000 0.276 178 V C 0.351 176.446 176.094 0.003 0.000 1.040 178 V CA 0.028 62.320 62.300 -0.014 0.000 1.008 178 V CB 0.939 32.761 31.823 -0.001 0.000 0.990 178 V HN 0.621 nan 8.190 nan 0.000 0.477 179 I N 5.076 125.658 120.570 0.019 0.000 2.325 179 I HA 0.260 4.430 4.170 0.001 0.000 0.291 179 I C 0.330 176.489 176.117 0.070 0.000 1.019 179 I CA -0.059 61.283 61.300 0.071 0.000 1.302 179 I CB 0.888 38.942 38.000 0.091 0.000 1.401 179 I HN 0.542 nan 8.210 nan 0.000 0.485 180 N N 6.558 125.310 118.700 0.087 0.000 2.621 180 N HA 0.182 4.922 4.740 0.001 0.000 0.237 180 N C 0.503 176.052 175.510 0.065 0.000 0.997 180 N CA -0.317 52.771 53.050 0.063 0.000 0.918 180 N CB 0.784 39.302 38.487 0.052 0.000 1.122 180 N HN 0.487 nan 8.380 nan 0.000 0.510 181 R N 2.013 122.545 120.500 0.054 0.000 2.313 181 R HA 0.070 4.411 4.340 0.001 0.000 0.199 181 R C 0.442 176.757 176.300 0.025 0.000 0.958 181 R CA 0.613 56.738 56.100 0.043 0.000 1.047 181 R CB 0.384 30.708 30.300 0.040 0.000 0.955 181 R HN 0.426 nan 8.270 nan 0.000 0.481 182 E N 0.868 121.083 120.200 0.024 0.000 2.046 182 E HA -0.141 4.209 4.350 0.001 0.000 0.190 182 E C 0.275 176.882 176.600 0.012 0.000 0.982 182 E CA 0.959 57.368 56.400 0.015 0.000 0.800 182 E CB -0.066 29.642 29.700 0.014 0.000 0.756 182 E HN 0.113 nan 8.360 nan 0.000 0.449 183 K N 1.587 121.997 120.400 0.017 0.000 2.206 183 K HA 0.105 4.425 4.320 0.001 0.000 0.268 183 K C -0.451 176.153 176.600 0.007 0.000 1.111 183 K CA -0.182 56.112 56.287 0.012 0.000 0.955 183 K CB 0.110 32.621 32.500 0.018 0.000 1.406 183 K HN -0.130 nan 8.250 nan 0.000 0.427 184 M N 3.121 122.718 119.600 -0.006 0.000 2.185 184 M HA 0.171 4.652 4.480 0.001 0.000 0.357 184 M C -0.239 176.041 176.300 -0.033 0.000 1.260 184 M CA 0.372 55.658 55.300 -0.024 0.000 1.124 184 M CB 1.155 33.739 32.600 -0.028 0.000 1.600 184 M HN 0.496 nan 8.290 nan 0.000 0.467 185 Q N 3.351 123.118 119.800 -0.054 0.000 2.375 185 Q HA 0.535 4.876 4.340 0.001 0.000 0.271 185 Q C -2.343 173.610 176.000 -0.079 0.000 1.074 185 Q CA -1.861 53.909 55.803 -0.055 0.000 0.808 185 Q CB 2.374 31.085 28.738 -0.044 0.000 1.327 185 Q HN 0.355 nan 8.270 nan 0.000 0.441 186 P HA 0.052 nan 4.420 nan 0.000 0.272 186 P C -0.663 176.590 177.300 -0.078 0.000 1.230 186 P CA -0.199 62.862 63.100 -0.065 0.000 0.788 186 P CB 0.566 32.240 31.700 -0.044 0.000 0.949 187 L N 3.222 124.395 121.223 -0.083 0.000 2.456 187 L HA 0.168 4.508 4.340 0.001 0.000 0.272 187 L C -1.561 175.281 176.870 -0.046 0.000 1.189 187 L CA -1.639 53.153 54.840 -0.080 0.000 0.846 187 L CB -0.276 41.738 42.059 -0.076 0.000 1.111 187 L HN 0.263 nan 8.230 nan 0.000 0.475 188 P HA 0.046 nan 4.420 nan 0.000 0.267 188 P C -0.664 176.630 177.300 -0.011 0.000 1.328 188 P CA 0.001 63.093 63.100 -0.014 0.000 0.990 188 P CB 0.282 31.981 31.700 -0.002 0.000 1.168 189 V N 4.944 124.851 119.914 -0.011 0.000 2.350 189 V HA 0.132 4.253 4.120 0.001 0.000 0.276 189 V C 1.392 177.485 176.094 -0.002 0.000 1.028 189 V CA -0.227 62.069 62.300 -0.007 0.000 0.860 189 V CB 0.856 32.673 31.823 -0.010 0.000 0.990 189 V HN 0.355 nan 8.190 nan 0.000 0.453 190 N N 4.095 122.796 118.700 0.002 0.000 2.290 190 N HA 0.081 4.821 4.740 0.001 0.000 0.179 190 N C 0.626 176.139 175.510 0.005 0.000 1.016 190 N CA 0.656 53.708 53.050 0.005 0.000 0.871 190 N CB 0.276 38.767 38.487 0.007 0.000 0.987 190 N HN 0.799 nan 8.380 nan 0.000 0.431 191 R N -1.413 119.091 120.500 0.006 0.000 2.741 191 R HA 0.441 4.781 4.340 0.001 0.000 0.276 191 R C -1.366 174.939 176.300 0.009 0.000 1.028 191 R CA -0.804 55.301 56.100 0.008 0.000 0.865 191 R CB 1.356 31.662 30.300 0.010 0.000 1.268 191 R HN -0.280 nan 8.270 nan 0.000 0.475 192 K N 0.001 120.407 120.400 0.011 0.000 2.208 192 K HA 0.827 5.147 4.320 0.001 0.000 0.247 192 K C -1.217 175.394 176.600 0.018 0.000 0.953 192 K CA -0.702 55.593 56.287 0.013 0.000 0.837 192 K CB 2.332 34.839 32.500 0.011 0.000 1.131 192 K HN 0.692 nan 8.250 nan 0.000 0.431 193 A N 2.400 125.234 122.820 0.022 0.000 2.549 193 A HA 0.746 5.067 4.320 0.001 0.000 0.297 193 A C -1.511 176.093 177.584 0.033 0.000 1.061 193 A CA -0.677 51.377 52.037 0.029 0.000 0.690 193 A CB 0.937 19.956 19.000 0.031 0.000 1.287 193 A HN 0.590 nan 8.150 nan 0.000 0.402 194 L N 0.813 122.060 121.223 0.039 0.000 2.301 194 L HA 0.742 5.082 4.340 0.001 0.000 0.249 194 L C -0.510 176.399 176.870 0.065 0.000 1.069 194 L CA -0.725 54.141 54.840 0.043 0.000 0.865 194 L CB 2.432 44.504 42.059 0.021 0.000 1.467 194 L HN 0.842 nan 8.230 nan 0.000 0.419 195 M N 0.398 120.047 119.600 0.082 0.000 2.393 195 M HA 0.540 5.020 4.480 0.001 0.000 0.299 195 M C -1.907 174.482 176.300 0.148 0.000 1.103 195 M CA -0.203 55.164 55.300 0.111 0.000 0.910 195 M CB 1.880 34.551 32.600 0.120 0.000 1.659 195 M HN 0.585 nan 8.290 nan 0.000 0.445 196 C N 2.357 121.741 119.300 0.139 0.000 2.345 196 C HA 0.725 5.186 4.460 0.001 0.000 0.323 196 C C -0.150 174.789 174.990 -0.085 0.000 1.276 196 C CA -0.427 58.620 59.018 0.050 0.000 1.543 196 C CB 1.442 29.200 27.740 0.030 0.000 2.211 196 C HN 0.831 nan 8.230 nan 0.000 0.493 197 T N 3.595 118.013 114.554 -0.228 0.000 2.797 197 T HA 0.628 4.978 4.350 0.001 0.000 0.279 197 T C -0.742 173.713 174.700 -0.409 0.000 0.991 197 T CA 0.006 62.004 62.100 -0.171 0.000 0.979 197 T CB 0.462 69.316 68.868 -0.024 0.000 0.943 197 T HN 0.397 nan 8.240 nan 0.000 0.444 198 F N 1.274 121.191 119.950 -0.056 0.000 2.522 198 F HA 0.725 5.252 4.527 0.000 0.000 0.324 198 F C 0.358 176.138 175.800 -0.034 0.000 1.077 198 F CA -1.169 56.801 58.000 -0.051 0.000 0.944 198 F CB 1.546 40.517 39.000 -0.048 0.000 1.175 198 F HN 0.576 nan 8.300 nan 0.000 0.468 199 A N 2.237 125.150 122.820 0.154 0.000 2.330 199 A HA 0.623 4.943 4.320 0.001 0.000 0.313 199 A C -0.923 176.714 177.584 0.088 0.000 1.124 199 A CA -0.928 51.166 52.037 0.094 0.000 0.774 199 A CB 1.153 20.188 19.000 0.058 0.000 1.198 199 A HN 0.658 nan 8.150 nan 0.000 0.465 200 K N 2.783 123.221 120.400 0.063 0.000 2.338 200 K HA 0.519 4.839 4.320 0.001 0.000 0.290 200 K C -1.196 175.424 176.600 0.033 0.000 1.069 200 K CA 0.455 56.768 56.287 0.042 0.000 0.941 200 K CB -0.357 32.157 32.500 0.024 0.000 1.023 200 K HN 0.547 nan 8.250 nan 0.000 0.477 201 I N 4.540 125.128 120.570 0.030 0.000 2.498 201 I HA 0.413 4.583 4.170 0.001 0.000 0.290 201 I C 0.929 177.055 176.117 0.015 0.000 1.032 201 I CA -0.417 60.896 61.300 0.020 0.000 1.073 201 I CB 1.901 39.911 38.000 0.017 0.000 1.251 201 I HN 0.881 nan 8.210 nan 0.000 0.426 202 G N 5.223 114.029 108.800 0.010 0.000 2.651 202 G HA2 -0.378 3.582 3.960 0.001 0.000 0.315 202 G HA3 -0.378 3.582 3.960 0.001 0.000 0.315 202 G C 0.357 175.262 174.900 0.007 0.000 1.258 202 G CA 0.968 46.072 45.100 0.007 0.000 1.002 202 G HN 0.775 nan 8.290 nan 0.000 0.551 203 N N 1.748 120.452 118.700 0.006 0.000 2.235 203 N HA 0.276 5.016 4.740 0.001 0.000 0.209 203 N C -0.401 175.115 175.510 0.010 0.000 1.122 203 N CA 0.036 53.090 53.050 0.005 0.000 0.845 203 N CB 0.481 38.969 38.487 0.002 0.000 1.004 203 N HN 0.377 nan 8.380 nan 0.000 0.499 204 E N 1.082 121.292 120.200 0.017 0.000 2.256 204 E HA 0.348 4.699 4.350 0.001 0.000 0.267 204 E C -0.363 176.267 176.600 0.049 0.000 0.892 204 E CA -0.787 55.632 56.400 0.032 0.000 0.775 204 E CB 2.403 32.117 29.700 0.023 0.000 1.207 204 E HN 0.150 nan 8.360 nan 0.000 0.420 205 I N -0.938 119.679 120.570 0.079 0.000 2.359 205 I HA 0.501 4.671 4.170 0.001 0.000 0.294 205 I C 0.188 176.438 176.117 0.222 0.000 0.987 205 I CA -1.143 60.230 61.300 0.123 0.000 1.225 205 I CB 1.417 39.449 38.000 0.053 0.000 1.366 205 I HN 0.138 nan 8.210 nan 0.000 0.466 206 V N 5.744 125.777 119.914 0.198 0.000 2.555 206 V HA 0.607 4.727 4.120 0.001 0.000 0.302 206 V C -0.635 175.523 176.094 0.108 0.000 1.038 206 V CA -0.876 61.515 62.300 0.152 0.000 0.887 206 V CB 1.686 33.528 31.823 0.032 0.000 0.991 206 V HN 0.822 nan 8.190 nan 0.000 0.434 207 L N 4.977 126.197 121.223 -0.006 0.000 2.326 207 L HA 0.619 4.959 4.340 0.001 0.000 0.278 207 L C 0.193 176.765 176.870 -0.497 0.000 1.092 207 L CA 1.065 55.632 54.840 -0.455 0.000 0.810 207 L CB 0.401 42.136 42.059 -0.540 0.000 1.153 207 L HN 1.179 nan 8.230 nan 0.000 0.439 208 D N 3.551 123.608 120.400 -0.572 0.000 3.357 208 D HA -0.125 4.515 4.640 0.001 0.000 0.238 208 D C -2.534 173.660 176.300 -0.177 0.000 1.126 208 D CA 0.298 54.062 54.000 -0.393 0.000 0.984 208 D CB -0.246 40.178 40.800 -0.626 0.000 0.925 208 D HN 0.420 nan 8.370 nan 0.000 0.414 209 P HA 0.222 nan 4.420 nan 0.000 0.279 209 P C -0.058 177.230 177.300 -0.021 0.000 1.239 209 P CA -0.541 62.537 63.100 -0.036 0.000 0.789 209 P CB 1.308 33.014 31.700 0.009 0.000 0.933 210 S N 2.196 117.874 115.700 -0.036 0.000 2.655 210 S HA 0.134 4.605 4.470 0.001 0.000 0.265 210 S C 1.351 175.905 174.600 -0.075 0.000 1.240 210 S CA -0.621 57.544 58.200 -0.058 0.000 0.986 210 S CB 0.073 63.239 63.200 -0.057 0.000 0.985 210 S HN 0.339 nan 8.310 nan 0.000 0.562 211 L N 0.825 121.960 121.223 -0.146 0.000 2.042 211 L HA -0.083 4.257 4.340 0.001 0.000 0.210 211 L C 2.344 179.163 176.870 -0.086 0.000 1.076 211 L CA 2.031 56.757 54.840 -0.189 0.000 0.749 211 L CB -1.032 40.857 42.059 -0.284 0.000 0.893 211 L HN 0.803 nan 8.230 nan 0.000 0.432 212 E N -0.139 120.019 120.200 -0.070 0.000 2.118 212 E HA -0.232 4.119 4.350 0.001 0.000 0.195 212 E C 2.145 178.734 176.600 -0.018 0.000 0.992 212 E CA 1.716 58.092 56.400 -0.039 0.000 0.804 212 E CB -0.152 29.525 29.700 -0.038 0.000 0.741 212 E HN 0.615 nan 8.360 nan 0.000 0.458 213 E N 0.236 120.426 120.200 -0.017 0.000 2.112 213 E HA -0.092 4.258 4.350 0.001 0.000 0.190 213 E C 1.896 178.509 176.600 0.022 0.000 0.979 213 E CA 0.627 57.027 56.400 0.000 0.000 0.814 213 E CB 0.004 29.701 29.700 -0.006 0.000 0.762 213 E HN 0.292 nan 8.360 nan 0.000 0.460 214 E N 0.869 121.090 120.200 0.034 0.000 2.204 214 E HA -0.199 4.151 4.350 0.001 0.000 0.195 214 E C 1.286 177.932 176.600 0.077 0.000 0.990 214 E CA 0.930 57.377 56.400 0.079 0.000 0.821 214 E CB -0.031 29.750 29.700 0.134 0.000 0.750 214 E HN 0.196 nan 8.360 nan 0.000 0.477 215 D N 0.294 120.725 120.400 0.051 0.000 2.218 215 D HA -0.121 4.519 4.640 0.001 0.000 0.204 215 D C 1.784 178.109 176.300 0.040 0.000 0.976 215 D CA 0.922 54.950 54.000 0.047 0.000 0.853 215 D CB 0.133 40.948 40.800 0.025 0.000 0.939 215 D HN 0.376 nan 8.370 nan 0.000 0.481 216 I N -2.598 117.992 120.570 0.033 0.000 4.327 216 I HA 0.206 4.376 4.170 0.001 0.000 0.331 216 I C -0.142 175.992 176.117 0.028 0.000 1.348 216 I CA -0.638 60.678 61.300 0.026 0.000 1.152 216 I CB -0.029 37.981 38.000 0.016 0.000 1.151 216 I HN -0.263 nan 8.210 nan 0.000 0.410 217 L N -0.270 120.974 121.223 0.036 0.000 2.499 217 L HA 0.368 4.708 4.340 0.001 0.000 0.281 217 L C 1.169 178.059 176.870 0.033 0.000 1.234 217 L CA 0.609 55.471 54.840 0.036 0.000 0.839 217 L CB -0.692 41.395 42.059 0.047 0.000 1.104 217 L HN 0.061 nan 8.230 nan 0.000 0.500 218 T N 0.729 115.299 114.554 0.028 0.000 2.809 218 T HA 0.451 4.801 4.350 0.001 0.000 0.260 218 T C 0.665 175.380 174.700 0.024 0.000 1.039 218 T CA 1.215 63.328 62.100 0.023 0.000 1.141 218 T CB -0.036 68.842 68.868 0.016 0.000 0.869 218 T HN 0.975 nan 8.240 nan 0.000 0.437 219 A N 0.856 123.691 122.820 0.026 0.000 2.599 219 A HA 0.757 5.077 4.320 0.001 0.000 0.290 219 A C -1.341 176.261 177.584 0.030 0.000 1.101 219 A CA -1.182 50.869 52.037 0.024 0.000 0.674 219 A CB 1.250 20.257 19.000 0.011 0.000 1.277 219 A HN 0.419 nan 8.150 nan 0.000 0.419 220 R N -0.221 120.291 120.500 0.020 0.000 2.808 220 R HA 0.895 5.235 4.340 0.001 0.000 0.272 220 R C -1.492 174.803 176.300 -0.008 0.000 0.995 220 R CA -0.657 55.456 56.100 0.022 0.000 0.917 220 R CB 1.760 32.070 30.300 0.016 0.000 1.217 220 R HN 0.938 nan 8.270 nan 0.000 0.471 221 I N 1.103 121.687 120.570 0.023 0.000 2.571 221 I HA 0.356 4.526 4.170 0.001 0.000 0.289 221 I C -1.430 174.713 176.117 0.044 0.000 1.115 221 I CA -0.458 60.844 61.300 0.002 0.000 1.045 221 I CB 2.586 40.588 38.000 0.004 0.000 1.238 221 I HN 0.801 nan 8.210 nan 0.000 0.424 222 S N 7.812 123.462 115.700 -0.083 0.000 2.451 222 S HA 0.663 5.133 4.470 0.001 0.000 0.301 222 S C -0.503 174.107 174.600 0.015 0.000 1.116 222 S CA -0.463 57.695 58.200 -0.070 0.000 1.093 222 S CB 1.224 64.247 63.200 -0.295 0.000 1.017 222 S HN 0.419 nan 8.310 nan 0.000 0.482 223 I N 2.180 122.812 120.570 0.103 0.000 2.418 223 I HA 0.445 4.615 4.170 0.001 0.000 0.287 223 I C 0.521 176.695 176.117 0.096 0.000 1.008 223 I CA -0.639 60.720 61.300 0.098 0.000 1.104 223 I CB 1.860 39.939 38.000 0.132 0.000 1.264 223 I HN 0.714 nan 8.210 nan 0.000 0.438 224 G N 6.046 114.886 108.800 0.066 0.000 2.329 224 G HA2 0.573 4.534 3.960 0.001 0.000 0.309 224 G HA3 0.573 4.534 3.960 0.001 0.000 0.309 224 G C -0.584 174.350 174.900 0.056 0.000 1.110 224 G CA -0.249 44.890 45.100 0.065 0.000 0.923 224 G HN 0.335 nan 8.290 nan 0.000 0.430 225 V N 2.041 121.991 119.914 0.060 0.000 2.667 225 V HA 0.658 4.779 4.120 0.001 0.000 0.308 225 V C 0.798 176.916 176.094 0.040 0.000 1.048 225 V CA -0.692 61.638 62.300 0.049 0.000 0.928 225 V CB 1.733 33.591 31.823 0.058 0.000 1.004 225 V HN 0.979 nan 8.190 nan 0.000 0.444 226 T N -0.456 114.117 114.554 0.032 0.000 2.884 226 T HA 0.364 4.714 4.350 0.001 0.000 0.277 226 T C 0.915 175.629 174.700 0.024 0.000 0.976 226 T CA -0.413 61.703 62.100 0.026 0.000 0.956 226 T CB 1.200 70.081 68.868 0.021 0.000 1.113 226 T HN 0.654 nan 8.240 nan 0.000 0.554 227 E N 0.810 121.022 120.200 0.020 0.000 2.097 227 E HA -0.161 4.190 4.350 0.001 0.000 0.196 227 E C 1.646 178.257 176.600 0.018 0.000 1.000 227 E CA 1.480 57.891 56.400 0.018 0.000 0.804 227 E CB 0.010 29.719 29.700 0.014 0.000 0.740 227 E HN 0.786 nan 8.360 nan 0.000 0.454 228 E N -0.135 120.075 120.200 0.016 0.000 2.368 228 E HA 0.073 4.423 4.350 0.001 0.000 0.188 228 E C 0.822 177.431 176.600 0.015 0.000 1.061 228 E CA 0.547 56.956 56.400 0.014 0.000 0.933 228 E CB 0.356 30.063 29.700 0.011 0.000 1.091 228 E HN 0.278 nan 8.360 nan 0.000 0.458 229 G N 1.716 110.527 108.800 0.019 0.000 2.160 229 G HA2 -0.310 3.651 3.960 0.001 0.000 0.251 229 G HA3 -0.310 3.651 3.960 0.001 0.000 0.251 229 G C 0.198 175.109 174.900 0.017 0.000 1.008 229 G CA 0.580 45.692 45.100 0.020 0.000 0.724 229 G HN 0.627 nan 8.290 nan 0.000 0.514 230 S N -0.875 114.835 115.700 0.017 0.000 2.593 230 S HA 0.792 5.262 4.470 0.001 0.000 0.297 230 S C 0.120 174.731 174.600 0.018 0.000 1.112 230 S CA -1.058 57.150 58.200 0.014 0.000 1.043 230 S CB 2.179 65.386 63.200 0.011 0.000 1.054 230 S HN 0.531 nan 8.310 nan 0.000 0.516 231 I N 2.230 122.808 120.570 0.015 0.000 2.352 231 I HA 0.186 4.356 4.170 0.001 0.000 0.290 231 I C 1.033 177.160 176.117 0.016 0.000 1.036 231 I CA -0.734 60.576 61.300 0.017 0.000 1.336 231 I CB 0.854 38.860 38.000 0.011 0.000 1.407 231 I HN 1.026 nan 8.210 nan 0.000 0.497 232 C N 3.465 122.778 119.300 0.022 0.000 3.230 232 C HA 0.779 5.240 4.460 0.001 0.000 0.300 232 C C 0.723 175.726 174.990 0.022 0.000 1.292 232 C CA -0.189 58.841 59.018 0.020 0.000 1.707 232 C CB -0.808 26.946 27.740 0.023 0.000 2.181 232 C HN 0.762 nan 8.230 nan 0.000 0.655 233 A N 0.828 123.663 122.820 0.025 0.000 2.566 233 A HA 0.790 5.110 4.320 0.001 0.000 0.297 233 A C -1.177 176.417 177.584 0.016 0.000 1.059 233 A CA -0.145 51.906 52.037 0.023 0.000 0.691 233 A CB 1.181 20.202 19.000 0.034 0.000 1.282 233 A HN 0.502 nan 8.150 nan 0.000 0.401 234 M N 1.405 121.007 119.600 0.003 0.000 2.433 234 M HA 0.664 5.144 4.480 0.001 0.000 0.290 234 M C -1.797 174.484 176.300 -0.031 0.000 1.173 234 M CA -0.377 54.916 55.300 -0.011 0.000 0.905 234 M CB 2.330 34.923 32.600 -0.012 0.000 1.692 234 M HN 0.800 nan 8.290 nan 0.000 0.462 235 Q N 3.596 123.358 119.800 -0.064 0.000 2.526 235 Q HA 0.308 4.648 4.340 0.001 0.000 0.238 235 Q C -1.729 174.203 176.000 -0.113 0.000 0.866 235 Q CA -0.546 55.202 55.803 -0.091 0.000 0.801 235 Q CB 1.495 30.154 28.738 -0.133 0.000 1.380 235 Q HN 0.561 nan 8.270 nan 0.000 0.446 236 K N 2.087 122.446 120.400 -0.069 0.000 2.350 236 K HA 0.634 4.954 4.320 0.001 0.000 0.279 236 K C -0.497 176.069 176.600 -0.056 0.000 1.027 236 K CA 0.378 56.631 56.287 -0.057 0.000 0.969 236 K CB 0.619 33.098 32.500 -0.035 0.000 0.954 236 K HN 0.784 nan 8.250 nan 0.000 0.474 237 G N 0.828 109.597 108.800 -0.052 0.000 2.730 237 G HA2 0.708 4.668 3.960 0.001 0.000 0.289 237 G HA3 0.708 4.668 3.960 0.001 0.000 0.289 237 G C -0.459 174.445 174.900 0.007 0.000 1.341 237 G CA -0.257 44.831 45.100 -0.020 0.000 0.932 237 G HN 0.885 nan 8.290 nan 0.000 0.481 238 G N -1.039 107.778 108.800 0.028 0.000 2.661 238 G HA2 -0.100 3.860 3.960 0.001 0.000 0.685 238 G HA3 -0.100 3.860 3.960 0.001 0.000 0.685 238 G C 0.217 175.131 174.900 0.024 0.000 1.298 238 G CA 0.201 45.321 45.100 0.033 0.000 0.855 238 G HN 0.663 nan 8.290 nan 0.000 0.560 239 E N -0.318 119.897 120.200 0.025 0.000 2.447 239 E HA 0.245 4.595 4.350 0.001 0.000 0.195 239 E C 1.590 178.199 176.600 0.014 0.000 1.028 239 E CA 0.456 56.868 56.400 0.019 0.000 0.876 239 E CB 0.465 30.178 29.700 0.021 0.000 0.885 239 E HN 0.777 nan 8.360 nan 0.000 0.500 240 G N 2.061 110.869 108.800 0.014 0.000 2.511 240 G HA2 0.403 4.363 3.960 0.001 0.000 0.316 240 G HA3 0.403 4.363 3.960 0.001 0.000 0.316 240 G C -2.656 172.247 174.900 0.005 0.000 1.210 240 G CA -1.109 43.997 45.100 0.010 0.000 0.969 240 G HN -0.127 nan 8.290 nan 0.000 0.492 241 P HA 0.544 nan 4.420 nan 0.000 0.281 241 P C -1.057 176.240 177.300 -0.006 0.000 1.264 241 P CA -0.742 62.356 63.100 -0.003 0.000 0.824 241 P CB 1.525 33.222 31.700 -0.004 0.000 1.092 242 L N 0.482 121.698 121.223 -0.012 0.000 2.330 242 L HA 0.568 4.908 4.340 0.001 0.000 0.271 242 L C 0.855 177.712 176.870 -0.022 0.000 1.013 242 L CA -0.255 54.573 54.840 -0.019 0.000 0.816 242 L CB 1.296 43.339 42.059 -0.027 0.000 1.287 242 L HN 0.507 nan 8.230 nan 0.000 0.435 243 T N -1.855 112.684 114.554 -0.026 0.000 2.927 243 T HA 0.369 4.719 4.350 0.001 0.000 0.281 243 T C 1.181 175.860 174.700 -0.035 0.000 0.998 243 T CA -0.513 61.571 62.100 -0.026 0.000 1.019 243 T CB 1.016 69.870 68.868 -0.023 0.000 1.061 243 T HN 0.594 nan 8.240 nan 0.000 0.518 244 R N 0.224 120.705 120.500 -0.032 0.000 2.103 244 R HA -0.164 4.176 4.340 0.001 0.000 0.242 244 R C 1.386 177.658 176.300 -0.048 0.000 1.142 244 R CA 2.229 58.307 56.100 -0.037 0.000 0.960 244 R CB -0.563 29.719 30.300 -0.030 0.000 0.858 244 R HN 0.726 nan 8.270 nan 0.000 0.439 245 D N 0.419 120.792 120.400 -0.044 0.000 2.117 245 D HA -0.142 4.499 4.640 0.001 0.000 0.197 245 D C 1.478 177.734 176.300 -0.073 0.000 0.987 245 D CA 1.226 55.195 54.000 -0.052 0.000 0.829 245 D CB -0.411 40.366 40.800 -0.039 0.000 0.961 245 D HN 0.260 nan 8.370 nan 0.000 0.460 246 D N 0.050 120.408 120.400 -0.070 0.000 2.104 246 D HA -0.112 4.528 4.640 0.001 0.000 0.194 246 D C 2.274 178.490 176.300 -0.141 0.000 0.994 246 D CA 0.537 54.481 54.000 -0.093 0.000 0.830 246 D CB -0.318 40.444 40.800 -0.064 0.000 0.959 246 D HN 0.089 nan 8.370 nan 0.000 0.452 247 V N 0.976 120.823 119.914 -0.112 0.000 2.307 247 V HA -0.187 3.933 4.120 0.001 0.000 0.245 247 V C 2.636 178.641 176.094 -0.148 0.000 1.045 247 V CA 1.109 63.334 62.300 -0.124 0.000 1.024 247 V CB -0.438 31.337 31.823 -0.081 0.000 0.651 247 V HN 0.192 nan 8.190 nan 0.000 0.449 248 L N -0.247 120.906 121.223 -0.117 0.000 2.141 248 L HA -0.175 4.165 4.340 0.001 0.000 0.209 248 L C 2.540 179.322 176.870 -0.146 0.000 1.094 248 L CA 1.658 56.433 54.840 -0.109 0.000 0.763 248 L CB -0.592 41.422 42.059 -0.076 0.000 0.908 248 L HN 0.331 nan 8.230 nan 0.000 0.437 249 K N 0.615 120.912 120.400 -0.172 0.000 2.026 249 K HA -0.168 4.152 4.320 0.001 0.000 0.208 249 K C 2.207 178.586 176.600 -0.368 0.000 1.048 249 K CA 1.328 57.486 56.287 -0.215 0.000 0.929 249 K CB -0.093 32.299 32.500 -0.179 0.000 0.713 249 K HN 0.229 nan 8.250 nan 0.000 0.439 250 A N 0.683 123.195 122.820 -0.514 0.000 1.883 250 A HA -0.137 4.183 4.320 0.001 0.000 0.217 250 A C 2.248 179.495 177.584 -0.563 0.000 1.186 250 A CA 1.801 53.253 52.037 -0.975 0.000 0.624 250 A CB -0.819 17.606 19.000 -0.958 0.000 0.822 250 A HN 0.179 nan 8.150 nan 0.000 0.444 251 V N -0.356 119.390 119.914 -0.280 0.000 2.231 251 V HA -0.285 3.835 4.120 0.001 0.000 0.248 251 V C 2.812 178.847 176.094 -0.097 0.000 1.054 251 V CA 2.497 64.721 62.300 -0.126 0.000 1.015 251 V CB -1.050 30.721 31.823 -0.086 0.000 0.638 251 V HN 0.696 nan 8.190 nan 0.000 0.444 252 S N -0.339 115.285 115.700 -0.126 0.000 2.369 252 S HA -0.263 4.207 4.470 0.001 0.000 0.225 252 S C 1.847 176.406 174.600 -0.068 0.000 1.043 252 S CA 2.484 60.630 58.200 -0.090 0.000 1.074 252 S CB -0.463 62.675 63.200 -0.104 0.000 0.962 252 S HN 0.429 nan 8.310 nan 0.000 0.433 253 I N 1.975 122.471 120.570 -0.124 0.000 2.127 253 I HA -0.189 3.981 4.170 0.001 0.000 0.241 253 I C 2.782 178.985 176.117 0.143 0.000 1.075 253 I CA 1.427 62.712 61.300 -0.025 0.000 1.334 253 I CB -0.708 37.250 38.000 -0.070 0.000 1.040 253 I HN 0.403 nan 8.210 nan 0.000 0.405 254 A N 0.116 123.077 122.820 0.234 0.000 1.917 254 A HA -0.210 4.110 4.320 0.001 0.000 0.219 254 A C 2.417 180.088 177.584 0.145 0.000 1.182 254 A CA 2.311 54.514 52.037 0.277 0.000 0.633 254 A CB -1.233 17.943 19.000 0.293 0.000 0.819 254 A HN 0.280 nan 8.150 nan 0.000 0.448 255 V N 0.867 120.830 119.914 0.081 0.000 2.759 255 V HA -0.231 3.890 4.120 0.001 0.000 0.256 255 V C 2.360 178.487 176.094 0.054 0.000 1.080 255 V CA 2.186 64.518 62.300 0.054 0.000 1.101 255 V CB -0.914 30.924 31.823 0.026 0.000 0.698 255 V HN 0.946 nan 8.190 nan 0.000 0.477 256 E N -1.037 119.199 120.200 0.061 0.000 2.415 256 E HA -0.009 4.341 4.350 0.001 0.000 0.197 256 E C 1.931 178.579 176.600 0.081 0.000 1.007 256 E CA 0.036 56.471 56.400 0.059 0.000 0.890 256 E CB 0.014 29.741 29.700 0.046 0.000 0.891 256 E HN 0.319 nan 8.360 nan 0.000 0.496 257 K N 0.968 121.436 120.400 0.114 0.000 2.099 257 K HA 0.070 4.390 4.320 0.001 0.000 0.203 257 K C 2.205 178.865 176.600 0.100 0.000 1.047 257 K CA 0.764 57.136 56.287 0.142 0.000 0.963 257 K CB -0.180 32.466 32.500 0.244 0.000 0.759 257 K HN 0.046 nan 8.250 nan 0.000 0.451 258 V N 3.100 123.071 119.914 0.096 0.000 2.324 258 V HA -0.198 3.923 4.120 0.001 0.000 0.250 258 V C -0.879 175.236 176.094 0.035 0.000 1.060 258 V CA 2.036 64.371 62.300 0.058 0.000 1.042 258 V CB -1.396 30.467 31.823 0.066 0.000 0.650 258 V HN 0.199 nan 8.190 nan 0.000 0.450 259 P HA -0.192 nan 4.420 nan 0.000 0.219 259 P C 1.561 178.880 177.300 0.032 0.000 1.146 259 P CA 1.426 64.546 63.100 0.033 0.000 0.808 259 P CB 0.013 31.733 31.700 0.034 0.000 0.779 260 Q N -0.337 119.484 119.800 0.033 0.000 2.016 260 Q HA -0.053 4.287 4.340 0.001 0.000 0.200 260 Q C 2.494 178.506 176.000 0.019 0.000 0.978 260 Q CA 1.082 56.904 55.803 0.031 0.000 0.833 260 Q CB -0.645 28.112 28.738 0.032 0.000 0.895 260 Q HN 0.239 nan 8.270 nan 0.000 0.427 261 L N 0.431 121.634 121.223 -0.034 0.000 2.079 261 L HA -0.227 4.114 4.340 0.001 0.000 0.210 261 L C 2.322 179.205 176.870 0.021 0.000 1.081 261 L CA 1.003 55.800 54.840 -0.072 0.000 0.752 261 L CB -0.401 41.554 42.059 -0.173 0.000 0.896 261 L HN 0.301 nan 8.230 nan 0.000 0.433 262 I N 0.113 120.696 120.570 0.021 0.000 2.315 262 I HA -0.280 3.890 4.170 0.001 0.000 0.248 262 I C 2.596 178.733 176.117 0.033 0.000 1.117 262 I CA 1.555 62.871 61.300 0.026 0.000 1.404 262 I CB -0.116 37.896 38.000 0.020 0.000 1.071 262 I HN 0.398 nan 8.210 nan 0.000 0.419 263 E N -0.068 120.158 120.200 0.044 0.000 2.285 263 E HA -0.253 4.098 4.350 0.001 0.000 0.194 263 E C 2.107 178.735 176.600 0.046 0.000 0.997 263 E CA 0.758 57.179 56.400 0.036 0.000 0.845 263 E CB -0.407 29.314 29.700 0.034 0.000 0.782 263 E HN 0.541 nan 8.360 nan 0.000 0.491 264 Y N 0.903 121.179 120.300 -0.039 0.000 2.263 264 Y HA -0.059 4.492 4.550 0.000 0.000 0.292 264 Y C 2.029 177.902 175.900 -0.044 0.000 1.130 264 Y CA 1.134 59.206 58.100 -0.046 0.000 1.179 264 Y CB 0.029 38.447 38.460 -0.069 0.000 0.998 264 Y HN 0.215 nan 8.280 nan 0.000 0.532 265 L N 0.426 121.689 121.223 0.067 0.000 2.056 265 L HA -0.170 4.170 4.340 0.001 0.000 0.207 265 L C 1.710 178.543 176.870 -0.061 0.000 1.078 265 L CA 2.100 56.940 54.840 -0.000 0.000 0.749 265 L CB -1.003 41.073 42.059 0.027 0.000 0.901 265 L HN 0.122 nan 8.230 nan 0.000 0.433 266 D N -0.127 120.245 120.400 -0.046 0.000 2.144 266 D HA -0.179 4.462 4.640 0.001 0.000 0.199 266 D C 2.146 178.396 176.300 -0.083 0.000 0.984 266 D CA 1.316 55.285 54.000 -0.051 0.000 0.834 266 D CB -0.019 40.764 40.800 -0.029 0.000 0.955 266 D HN 0.422 nan 8.370 nan 0.000 0.465 267 K N 0.187 120.511 120.400 -0.127 0.000 2.155 267 K HA 0.059 4.380 4.320 0.001 0.000 0.203 267 K C 2.077 178.557 176.600 -0.200 0.000 1.052 267 K CA 0.564 56.756 56.287 -0.158 0.000 0.948 267 K CB 0.107 32.497 32.500 -0.184 0.000 0.728 267 K HN -0.098 nan 8.250 nan 0.000 0.448 268 S N 0.544 116.082 115.700 -0.270 0.000 2.515 268 S HA 0.051 4.521 4.470 0.001 0.000 0.231 268 S C 0.846 175.371 174.600 -0.125 0.000 0.987 268 S CA 0.719 58.780 58.200 -0.232 0.000 0.936 268 S CB 0.022 63.061 63.200 -0.268 0.000 0.766 268 S HN 0.192 nan 8.310 nan 0.000 0.528 269 M N 0.000 119.540 119.600 -0.099 0.000 2.572 269 M HA 0.000 4.480 4.480 0.001 0.000 0.227 269 M CA 0.000 55.261 55.300 -0.064 0.000 0.988 269 M CB 0.000 32.570 32.600 -0.050 0.000 1.302 269 M HN 0.000 nan 8.290 nan 0.000 0.411