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 3ffs_1_C DATA FIRST_RESID 3 DATA SEQUENCE TKNIGKGLTF EDILLVPNYS EVLPREVSLE TKLTKNVSLK IPLISSAMDT DATA SEQUENCE VTEHLMAVGM ARLGGIGIIH KNMDMESQVN EVLKVKNWIX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XYSNENLDNK GRLRVGAAIG VXEIERAKLL DATA SEQUENCE VEAGVDVIVL DSAHGHSLNI IRTLKEIKSK MXIDVIVGNV VTEEATKELI DATA SEQUENCE ENGADGIKVG IXXXXXXXXX IVAGVGVPQI TAIEKCSSVA SKFGIPIIAD DATA SEQUENCE GGIRYSGDIG KALAVGASSV MIGSILAGTE ESPGEKELIG DTVYKXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XRVKYKGEME GVVYQLVGGL DATA SEQUENCE RSCMGYLGSA SIEELWKKSS YVEITTS 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 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.702 174.700 0.003 0.000 1.109 3 T CA 0.000 62.102 62.100 0.003 0.000 1.349 3 T CB 0.000 68.870 68.868 0.003 0.000 0.612 4 K N 1.816 122.218 120.400 0.003 0.000 11.179 4 K HA -0.263 4.058 4.320 0.000 0.000 0.530 4 K C 0.469 177.070 176.600 0.002 0.000 0.396 4 K CA 2.478 58.767 56.287 0.003 0.000 1.922 4 K CB -2.122 30.379 32.500 0.001 0.000 0.793 4 K HN 0.882 nan 8.250 nan 0.000 1.249 5 N N 2.434 121.135 118.700 0.001 0.000 2.518 5 N HA 0.139 4.879 4.740 0.000 0.000 0.266 5 N C 0.547 176.058 175.510 0.002 0.000 1.196 5 N CA 0.555 53.606 53.050 0.001 0.000 0.947 5 N CB 0.808 39.294 38.487 -0.001 0.000 1.098 5 N HN 0.495 nan 8.380 nan 0.000 0.450 6 I N -1.140 119.431 120.570 0.002 0.000 3.399 6 I HA 0.500 4.670 4.170 0.000 0.000 0.345 6 I C 0.435 176.553 176.117 0.002 0.000 1.512 6 I CA -0.343 60.958 61.300 0.003 0.000 1.047 6 I CB 0.136 38.139 38.000 0.004 0.000 1.552 6 I HN 0.794 nan 8.210 nan 0.000 0.494 7 G N 0.695 109.496 108.800 0.002 0.000 2.699 7 G HA2 0.156 4.116 3.960 0.000 0.000 0.686 7 G HA3 0.156 4.116 3.960 0.000 0.000 0.686 7 G C -0.319 174.582 174.900 0.000 0.000 1.301 7 G CA -0.496 44.605 45.100 0.002 0.000 0.816 7 G HN 0.739 nan 8.290 nan 0.000 0.595 8 K N 0.116 120.518 120.400 0.003 0.000 2.402 8 K HA 0.680 5.000 4.320 0.000 0.000 0.285 8 K C 1.036 177.634 176.600 -0.004 0.000 1.054 8 K CA 0.823 57.110 56.287 -0.000 0.000 1.001 8 K CB 0.684 33.187 32.500 0.005 0.000 0.946 8 K HN 2.234 nan 8.250 nan 0.000 0.473 9 G N 1.399 110.189 108.800 -0.016 0.000 2.395 9 G HA2 0.566 4.526 3.960 0.000 0.000 0.283 9 G HA3 0.566 4.526 3.960 0.000 0.000 0.283 9 G C -0.561 174.308 174.900 -0.051 0.000 1.178 9 G CA -0.473 44.607 45.100 -0.032 0.000 0.837 9 G HN 0.570 nan 8.290 nan 0.000 0.518 10 L N 0.999 122.174 121.223 -0.080 0.000 2.342 10 L HA 0.672 5.012 4.340 0.000 0.000 0.271 10 L C 0.823 177.570 176.870 -0.205 0.000 1.008 10 L CA -0.670 54.099 54.840 -0.118 0.000 0.818 10 L CB 2.492 44.482 42.059 -0.115 0.000 1.296 10 L HN 0.725 nan 8.230 nan 0.000 0.427 11 T N -2.261 112.166 114.554 -0.211 0.000 2.927 11 T HA 0.480 4.830 4.350 0.000 0.000 0.286 11 T C 1.125 175.653 174.700 -0.286 0.000 1.040 11 T CA -0.464 61.434 62.100 -0.337 0.000 1.010 11 T CB 0.538 69.279 68.868 -0.212 0.000 1.177 11 T HN 0.316 nan 8.240 nan 0.000 0.546 12 F N 0.270 120.175 119.950 -0.074 0.000 2.111 12 F HA -0.077 4.450 4.527 0.000 0.000 0.300 12 F C 2.586 178.356 175.800 -0.051 0.000 1.088 12 F CA 1.651 59.608 58.000 -0.071 0.000 1.243 12 F CB -0.578 38.397 39.000 -0.041 0.000 0.996 12 F HN 0.566 nan 8.300 nan 0.000 0.483 13 E N -0.003 120.283 120.200 0.143 0.000 2.347 13 E HA -0.122 4.228 4.350 0.000 0.000 0.196 13 E C 1.520 178.140 176.600 0.033 0.000 1.008 13 E CA 0.801 57.258 56.400 0.096 0.000 0.852 13 E CB -0.244 29.514 29.700 0.097 0.000 0.783 13 E HN 0.293 nan 8.360 nan 0.000 0.505 14 D N -0.060 120.335 120.400 -0.009 0.000 2.277 14 D HA -0.037 4.604 4.640 0.000 0.000 0.208 14 D C 0.822 177.105 176.300 -0.028 0.000 0.962 14 D CA 0.437 54.423 54.000 -0.024 0.000 0.865 14 D CB 0.264 41.035 40.800 -0.048 0.000 0.939 14 D HN 0.254 nan 8.370 nan 0.000 0.510 15 I N -0.892 119.639 120.570 -0.064 0.000 2.646 15 I HA 0.404 4.574 4.170 0.000 0.000 0.299 15 I C -1.195 174.913 176.117 -0.016 0.000 1.036 15 I CA -0.746 60.511 61.300 -0.071 0.000 1.074 15 I CB 2.151 39.938 38.000 -0.354 0.000 1.258 15 I HN -0.280 nan 8.210 nan 0.000 0.430 16 L N 5.226 126.469 121.223 0.034 0.000 2.333 16 L HA 0.532 4.872 4.340 0.000 0.000 0.269 16 L C -0.256 176.660 176.870 0.077 0.000 1.010 16 L CA -0.998 53.861 54.840 0.031 0.000 0.818 16 L CB 2.325 44.392 42.059 0.013 0.000 1.306 16 L HN 0.553 nan 8.230 nan 0.000 0.430 17 L N 1.941 123.195 121.223 0.051 0.000 2.395 17 L HA 0.330 4.670 4.340 0.000 0.000 0.269 17 L C -0.400 176.505 176.870 0.060 0.000 1.133 17 L CA -0.576 54.316 54.840 0.086 0.000 0.812 17 L CB 1.547 43.644 42.059 0.063 0.000 1.125 17 L HN 0.246 nan 8.230 nan 0.000 0.452 18 V N 3.552 123.514 119.914 0.081 0.000 2.328 18 V HA 0.233 4.354 4.120 0.000 0.000 0.278 18 V C -2.053 174.084 176.094 0.071 0.000 1.021 18 V CA -1.723 60.613 62.300 0.060 0.000 0.838 18 V CB 1.155 33.008 31.823 0.050 0.000 0.999 18 V HN 0.613 nan 8.190 nan 0.000 0.447 19 P HA 0.048 nan 4.420 nan 0.000 0.258 19 P C -0.338 177.028 177.300 0.111 0.000 1.172 19 P CA 0.521 63.699 63.100 0.129 0.000 0.762 19 P CB 0.331 32.129 31.700 0.163 0.000 0.764 20 N N 1.649 120.416 118.700 0.113 0.000 2.604 20 N HA 0.171 4.911 4.740 0.000 0.000 0.297 20 N C -0.596 175.004 175.510 0.150 0.000 1.266 20 N CA -0.523 52.595 53.050 0.113 0.000 0.961 20 N CB 0.008 38.549 38.487 0.090 0.000 1.166 20 N HN 0.307 nan 8.380 nan 0.000 0.601 21 Y N 0.752 121.066 120.300 0.023 0.000 2.569 21 Y HA 0.085 4.635 4.550 0.000 0.000 0.332 21 Y C 0.090 175.996 175.900 0.011 0.000 1.120 21 Y CA -0.208 57.901 58.100 0.014 0.000 1.416 21 Y CB 0.034 38.499 38.460 0.009 0.000 1.210 21 Y HN 0.198 nan 8.280 nan 0.000 0.528 22 S N 6.434 121.967 115.700 -0.277 0.000 2.528 22 S HA 0.260 4.730 4.470 0.000 0.000 0.303 22 S C 0.551 174.904 174.600 -0.411 0.000 1.123 22 S CA -0.648 57.372 58.200 -0.300 0.000 1.138 22 S CB 0.085 63.211 63.200 -0.124 0.000 0.984 22 S HN 0.851 nan 8.310 nan 0.000 0.474 23 E N 1.916 121.824 120.200 -0.486 0.000 2.358 23 E HA 0.006 4.356 4.350 0.000 0.000 0.195 23 E C 0.949 177.444 176.600 -0.174 0.000 1.010 23 E CA 0.566 56.766 56.400 -0.333 0.000 0.856 23 E CB 0.309 29.828 29.700 -0.302 0.000 0.795 23 E HN 0.644 nan 8.360 nan 0.000 0.504 24 V N -1.716 118.108 119.914 -0.149 0.000 2.994 24 V HA 0.445 4.565 4.120 0.000 0.000 0.318 24 V C 0.082 176.123 176.094 -0.088 0.000 1.085 24 V CA -1.060 61.181 62.300 -0.098 0.000 0.998 24 V CB 2.082 33.858 31.823 -0.079 0.000 1.063 24 V HN -0.091 nan 8.190 nan 0.000 0.447 25 L N 1.640 122.822 121.223 -0.068 0.000 2.416 25 L HA 0.538 4.878 4.340 0.000 0.000 0.263 25 L C -1.519 175.315 176.870 -0.061 0.000 1.065 25 L CA -1.733 53.068 54.840 -0.066 0.000 0.798 25 L CB 2.143 44.172 42.059 -0.050 0.000 1.267 25 L HN 0.574 nan 8.230 nan 0.000 0.467 26 P HA -0.036 nan 4.420 nan 0.000 0.212 26 P C 0.948 178.232 177.300 -0.027 0.000 1.179 26 P CA 1.183 64.258 63.100 -0.043 0.000 0.898 26 P CB 0.038 31.711 31.700 -0.045 0.000 0.775 27 R N -0.193 120.292 120.500 -0.025 0.000 2.346 27 R HA 0.310 4.650 4.340 0.000 0.000 0.208 27 R C 1.239 177.529 176.300 -0.017 0.000 1.052 27 R CA 1.520 57.609 56.100 -0.017 0.000 1.116 27 R CB -1.870 28.421 30.300 -0.015 0.000 1.003 27 R HN 0.477 nan 8.270 nan 0.000 0.482 28 E N -0.443 119.744 120.200 -0.021 0.000 4.120 28 E HA 0.489 4.839 4.350 0.000 0.000 0.202 28 E C -0.334 176.254 176.600 -0.020 0.000 1.067 28 E CA 0.254 56.642 56.400 -0.020 0.000 1.424 28 E CB -0.188 29.498 29.700 -0.023 0.000 1.164 28 E HN 0.775 nan 8.360 nan 0.000 0.439 29 V N -2.178 117.727 119.914 -0.016 0.000 2.769 29 V HA 0.813 4.933 4.120 0.000 0.000 0.312 29 V C 0.515 176.604 176.094 -0.009 0.000 1.061 29 V CA -0.729 61.562 62.300 -0.014 0.000 0.931 29 V CB 1.984 33.800 31.823 -0.012 0.000 1.010 29 V HN 0.274 nan 8.190 nan 0.000 0.433 30 S N 2.958 118.653 115.700 -0.008 0.000 3.036 30 S HA 0.355 4.825 4.470 0.000 0.000 0.301 30 S C 1.002 175.599 174.600 -0.004 0.000 1.205 30 S CA -0.551 57.645 58.200 -0.006 0.000 0.999 30 S CB -0.771 62.425 63.200 -0.006 0.000 1.337 30 S HN 0.695 nan 8.310 nan 0.000 0.515 31 L N 2.220 123.440 121.223 -0.004 0.000 2.127 31 L HA -0.034 4.306 4.340 0.000 0.000 0.211 31 L C 1.546 178.414 176.870 -0.004 0.000 1.089 31 L CA 0.706 55.544 54.840 -0.003 0.000 0.757 31 L CB -0.553 41.502 42.059 -0.005 0.000 0.899 31 L HN 0.561 nan 8.230 nan 0.000 0.434 32 E N 0.818 121.015 120.200 -0.005 0.000 3.014 32 E HA -0.155 4.195 4.350 0.000 0.000 0.293 32 E C 0.242 176.841 176.600 -0.002 0.000 0.949 32 E CA 1.182 57.579 56.400 -0.005 0.000 0.993 32 E CB 0.390 30.087 29.700 -0.005 0.000 1.019 32 E HN 0.211 nan 8.360 nan 0.000 0.480 33 T N 1.603 116.156 114.554 -0.002 0.000 2.658 33 T HA 0.345 4.695 4.350 0.000 0.000 0.306 33 T C -1.547 173.154 174.700 0.002 0.000 1.544 33 T CA -0.752 61.349 62.100 0.002 0.000 0.991 33 T CB 0.886 69.756 68.868 0.003 0.000 1.774 33 T HN 0.304 nan 8.240 nan 0.000 0.479 34 K N 1.131 121.534 120.400 0.006 0.000 2.221 34 K HA 0.589 4.909 4.320 0.000 0.000 0.258 34 K C 0.223 176.827 176.600 0.007 0.000 0.944 34 K CA -0.681 55.610 56.287 0.007 0.000 0.823 34 K CB 1.992 34.499 32.500 0.012 0.000 1.113 34 K HN 0.351 nan 8.250 nan 0.000 0.431 35 L N 1.408 122.634 121.223 0.005 0.000 2.356 35 L HA 0.198 4.538 4.340 0.000 0.000 0.193 35 L C 0.555 177.429 176.870 0.007 0.000 1.087 35 L CA 1.332 56.175 54.840 0.004 0.000 0.817 35 L CB 0.242 42.300 42.059 -0.001 0.000 1.035 35 L HN 0.764 nan 8.230 nan 0.000 0.482 36 T N -4.222 110.336 114.554 0.006 0.000 2.938 36 T HA 0.493 4.843 4.350 0.000 0.000 0.285 36 T C 1.091 175.797 174.700 0.010 0.000 1.028 36 T CA -0.115 61.989 62.100 0.007 0.000 1.005 36 T CB 1.100 69.969 68.868 0.002 0.000 1.157 36 T HN 0.223 nan 8.240 nan 0.000 0.550 37 K N 0.514 120.921 120.400 0.012 0.000 2.366 37 K HA -0.149 4.171 4.320 0.000 0.000 0.202 37 K C 1.339 177.947 176.600 0.013 0.000 1.045 37 K CA 2.142 58.439 56.287 0.017 0.000 0.934 37 K CB -1.374 31.135 32.500 0.015 0.000 0.746 37 K HN 0.893 nan 8.250 nan 0.000 0.470 38 N N -2.293 116.411 118.700 0.007 0.000 1.941 38 N HA 0.075 4.815 4.740 0.000 0.000 0.229 38 N C -0.607 174.904 175.510 0.001 0.000 1.397 38 N CA -0.204 52.849 53.050 0.004 0.000 0.824 38 N CB 0.582 39.071 38.487 0.002 0.000 1.083 38 N HN 0.068 nan 8.380 nan 0.000 0.488 39 V N 2.793 122.707 119.914 -0.000 0.000 2.432 39 V HA 0.296 4.416 4.120 0.000 0.000 0.275 39 V C 0.464 176.556 176.094 -0.003 0.000 1.043 39 V CA -0.418 61.880 62.300 -0.003 0.000 0.925 39 V CB 1.186 33.005 31.823 -0.005 0.000 0.985 39 V HN 0.371 nan 8.190 nan 0.000 0.466 40 S N 6.316 122.012 115.700 -0.006 0.000 2.608 40 S HA 0.874 5.344 4.470 0.000 0.000 0.291 40 S C -0.829 173.765 174.600 -0.011 0.000 1.146 40 S CA -0.836 57.360 58.200 -0.006 0.000 1.043 40 S CB 1.531 64.727 63.200 -0.006 0.000 1.037 40 S HN 0.471 nan 8.310 nan 0.000 0.520 41 L N 1.539 122.756 121.223 -0.010 0.000 2.370 41 L HA 0.576 4.916 4.340 0.000 0.000 0.266 41 L C 0.806 177.667 176.870 -0.015 0.000 1.002 41 L CA -0.987 53.844 54.840 -0.015 0.000 0.818 41 L CB 1.686 43.736 42.059 -0.015 0.000 1.325 41 L HN 0.638 nan 8.230 nan 0.000 0.418 42 K N 1.973 122.362 120.400 -0.019 0.000 2.314 42 K HA 0.253 4.573 4.320 0.000 0.000 0.198 42 K C 0.224 176.814 176.600 -0.016 0.000 1.045 42 K CA 0.770 57.047 56.287 -0.018 0.000 0.988 42 K CB 0.474 32.961 32.500 -0.022 0.000 0.783 42 K HN 0.641 nan 8.250 nan 0.000 0.484 43 I N -2.380 118.179 120.570 -0.018 0.000 2.730 43 I HA 0.336 4.506 4.170 0.000 0.000 0.298 43 I C -2.655 173.453 176.117 -0.016 0.000 1.089 43 I CA -2.771 58.519 61.300 -0.017 0.000 1.041 43 I CB 2.474 40.462 38.000 -0.020 0.000 1.235 43 I HN -0.308 nan 8.210 nan 0.000 0.423 44 P HA 0.299 nan 4.420 nan 0.000 0.253 44 P C -0.560 176.731 177.300 -0.014 0.000 1.459 44 P CA 0.224 63.318 63.100 -0.010 0.000 0.908 44 P CB -0.064 31.633 31.700 -0.004 0.000 1.470 45 L N 1.726 122.936 121.223 -0.021 0.000 2.287 45 L HA 0.486 4.827 4.340 0.000 0.000 0.287 45 L C 0.492 177.346 176.870 -0.027 0.000 1.022 45 L CA -0.931 53.893 54.840 -0.027 0.000 0.814 45 L CB 1.478 43.517 42.059 -0.033 0.000 1.217 45 L HN -0.058 nan 8.230 nan 0.000 0.420 46 I N 0.582 121.138 120.570 -0.023 0.000 2.433 46 I HA 0.537 4.707 4.170 0.000 0.000 0.292 46 I C 0.113 176.216 176.117 -0.022 0.000 1.001 46 I CA -0.433 60.854 61.300 -0.022 0.000 1.119 46 I CB 1.981 39.973 38.000 -0.013 0.000 1.289 46 I HN 0.606 nan 8.210 nan 0.000 0.438 47 S N 4.236 119.922 115.700 -0.024 0.000 2.584 47 S HA 0.332 4.802 4.470 0.000 0.000 0.273 47 S C 0.163 174.758 174.600 -0.009 0.000 1.311 47 S CA -0.463 57.724 58.200 -0.022 0.000 1.034 47 S CB 1.603 64.786 63.200 -0.028 0.000 0.939 47 S HN 0.776 nan 8.310 nan 0.000 0.513 48 S N 0.901 116.597 115.700 -0.007 0.000 2.645 48 S HA 0.555 5.025 4.470 0.000 0.000 0.266 48 S C 0.533 175.146 174.600 0.022 0.000 1.258 48 S CA -0.247 57.955 58.200 0.003 0.000 0.990 48 S CB 0.387 63.584 63.200 -0.005 0.000 0.967 48 S HN 1.203 nan 8.310 nan 0.000 0.556 49 A N 3.461 126.302 122.820 0.035 0.000 3.258 49 A HA 0.447 4.768 4.320 0.000 0.000 0.275 49 A C -0.030 177.591 177.584 0.062 0.000 1.452 49 A CA -0.411 51.673 52.037 0.077 0.000 1.120 49 A CB -0.725 18.322 19.000 0.077 0.000 1.107 49 A HN 0.742 nan 8.150 nan 0.000 0.651 50 M N 0.656 120.257 119.600 0.001 0.000 2.300 50 M HA 0.216 4.696 4.480 0.000 0.000 0.348 50 M C 0.636 176.785 176.300 -0.252 0.000 1.151 50 M CA -0.777 54.472 55.300 -0.085 0.000 1.046 50 M CB 1.427 33.989 32.600 -0.062 0.000 1.647 50 M HN 0.479 nan 8.290 nan 0.000 0.451 51 D N -0.189 119.927 120.400 -0.473 0.000 2.311 51 D HA -0.161 4.479 4.640 0.000 0.000 0.212 51 D C 1.285 177.363 176.300 -0.370 0.000 0.972 51 D CA 1.401 54.877 54.000 -0.873 0.000 0.887 51 D CB -0.333 40.130 40.800 -0.562 0.000 0.915 51 D HN 0.629 nan 8.370 nan 0.000 0.497 52 T N -1.191 113.247 114.554 -0.193 0.000 3.176 52 T HA 0.302 4.652 4.350 0.000 0.000 0.263 52 T C 0.834 175.502 174.700 -0.054 0.000 1.021 52 T CA 0.189 62.236 62.100 -0.088 0.000 0.905 52 T CB -0.079 68.753 68.868 -0.059 0.000 1.057 52 T HN 0.078 nan 8.240 nan 0.000 0.558 53 V N -0.233 119.650 119.914 -0.051 0.000 3.177 53 V HA 0.405 4.525 4.120 0.000 0.000 0.220 53 V C -0.015 176.083 176.094 0.006 0.000 1.395 53 V CA 0.415 62.701 62.300 -0.024 0.000 1.317 53 V CB 1.248 33.054 31.823 -0.029 0.000 1.148 53 V HN 0.376 nan 8.190 nan 0.000 0.499 54 T N 1.754 116.342 114.554 0.057 0.000 2.912 54 T HA 0.566 4.916 4.350 0.000 0.000 0.326 54 T C -0.502 174.293 174.700 0.158 0.000 1.080 54 T CA -0.078 62.071 62.100 0.082 0.000 1.000 54 T CB 1.795 70.700 68.868 0.061 0.000 1.008 54 T HN 0.427 nan 8.240 nan 0.000 0.473 55 E N 1.190 121.445 120.200 0.091 0.000 3.078 55 E HA 0.338 4.688 4.350 0.000 0.000 0.233 55 E C 1.591 178.225 176.600 0.056 0.000 0.746 55 E CA -0.537 55.922 56.400 0.099 0.000 1.490 55 E CB 0.457 30.223 29.700 0.111 0.000 1.807 55 E HN 0.636 nan 8.360 nan 0.000 0.463 56 H N -0.569 118.522 119.070 0.035 0.000 2.343 56 H HA 0.003 4.559 4.556 0.000 0.000 0.303 56 H C 1.912 177.251 175.328 0.018 0.000 1.068 56 H CA 1.633 57.698 56.048 0.030 0.000 1.359 56 H CB -1.069 28.734 29.762 0.068 0.000 1.402 56 H HN 0.297 nan 8.280 nan 0.000 0.515 57 L N 0.556 121.347 121.223 -0.720 0.000 2.450 57 L HA 0.059 4.399 4.340 0.000 0.000 0.224 57 L C 2.644 179.392 176.870 -0.204 0.000 1.149 57 L CA 2.365 56.970 54.840 -0.392 0.000 0.816 57 L CB -1.355 40.491 42.059 -0.355 0.000 0.932 57 L HN 0.506 nan 8.230 nan 0.000 0.449 58 M N -0.919 118.582 119.600 -0.166 0.000 2.556 58 M HA 0.442 4.922 4.480 0.000 0.000 0.264 58 M C 2.454 178.689 176.300 -0.109 0.000 1.163 58 M CA 1.452 56.685 55.300 -0.111 0.000 1.186 58 M CB -0.273 32.285 32.600 -0.070 0.000 1.321 58 M HN 0.257 nan 8.290 nan 0.000 0.485 59 A N -0.037 122.728 122.820 -0.091 0.000 1.908 59 A HA -0.104 4.216 4.320 0.000 0.000 0.218 59 A C 2.112 179.603 177.584 -0.156 0.000 1.181 59 A CA 2.122 54.105 52.037 -0.090 0.000 0.627 59 A CB -1.408 17.561 19.000 -0.051 0.000 0.818 59 A HN 0.393 nan 8.150 nan 0.000 0.445 60 V N -0.127 119.645 119.914 -0.236 0.000 2.220 60 V HA -0.250 3.870 4.120 0.000 0.000 0.246 60 V C 2.885 178.783 176.094 -0.328 0.000 1.049 60 V CA 2.310 64.356 62.300 -0.424 0.000 1.003 60 V CB -1.544 29.843 31.823 -0.727 0.000 0.634 60 V HN 0.620 nan 8.190 nan 0.000 0.444 61 G N -0.716 107.935 108.800 -0.249 0.000 2.547 61 G HA2 -0.331 3.629 3.960 0.000 0.000 0.221 61 G HA3 -0.331 3.629 3.960 0.000 0.000 0.221 61 G C 1.486 176.309 174.900 -0.127 0.000 1.140 61 G CA 1.550 46.553 45.100 -0.162 0.000 0.760 61 G HN 0.294 nan 8.290 nan 0.000 0.583 62 M N 1.032 120.561 119.600 -0.119 0.000 2.218 62 M HA 0.041 4.521 4.480 0.000 0.000 0.262 62 M C 3.126 179.368 176.300 -0.096 0.000 1.081 62 M CA 1.541 56.786 55.300 -0.092 0.000 1.100 62 M CB -1.590 30.963 32.600 -0.077 0.000 1.258 62 M HN 0.298 nan 8.290 nan 0.000 0.438 63 A N -0.339 122.415 122.820 -0.110 0.000 2.084 63 A HA -0.222 4.098 4.320 0.000 0.000 0.221 63 A C 2.306 179.821 177.584 -0.115 0.000 1.161 63 A CA 2.015 53.989 52.037 -0.105 0.000 0.653 63 A CB -0.915 18.018 19.000 -0.111 0.000 0.802 63 A HN 0.571 nan 8.150 nan 0.000 0.457 64 R N -0.763 119.652 120.500 -0.142 0.000 2.148 64 R HA 0.110 4.450 4.340 0.000 0.000 0.223 64 R C 1.222 177.475 176.300 -0.079 0.000 1.088 64 R CA 0.924 56.947 56.100 -0.128 0.000 0.985 64 R CB -0.181 30.025 30.300 -0.157 0.000 0.880 64 R HN 0.517 nan 8.270 nan 0.000 0.451 65 L N -0.900 120.282 121.223 -0.068 0.000 2.607 65 L HA 0.283 4.623 4.340 0.000 0.000 0.228 65 L C 0.897 177.744 176.870 -0.039 0.000 1.123 65 L CA 0.511 55.326 54.840 -0.043 0.000 0.890 65 L CB 1.025 43.060 42.059 -0.040 0.000 1.103 65 L HN 0.568 nan 8.230 nan 0.000 0.468 66 G N -1.021 107.750 108.800 -0.048 0.000 2.192 66 G HA2 -0.190 3.770 3.960 0.000 0.000 0.193 66 G HA3 -0.190 3.770 3.960 0.000 0.000 0.193 66 G C 0.509 175.385 174.900 -0.039 0.000 0.999 66 G CA -0.235 44.841 45.100 -0.040 0.000 0.659 66 G HN 0.435 nan 8.290 nan 0.000 0.503 67 G N -0.681 108.092 108.800 -0.046 0.000 3.182 67 G HA2 0.791 4.751 3.960 0.000 0.000 0.167 67 G HA3 0.791 4.751 3.960 0.000 0.000 0.167 67 G C -0.142 174.731 174.900 -0.045 0.000 1.537 67 G CA 0.008 45.082 45.100 -0.042 0.000 1.046 67 G HN 1.213 nan 8.290 nan 0.000 0.580 68 I N -2.245 118.298 120.570 -0.046 0.000 2.768 68 I HA 0.519 4.689 4.170 0.000 0.000 0.298 68 I C -1.336 174.758 176.117 -0.040 0.000 1.672 68 I CA -0.684 60.590 61.300 -0.044 0.000 0.962 68 I CB 1.946 39.927 38.000 -0.032 0.000 1.409 68 I HN 0.860 nan 8.210 nan 0.000 0.549 69 G N 4.981 113.759 108.800 -0.037 0.000 2.701 69 G HA2 0.665 4.625 3.960 0.000 0.000 0.300 69 G HA3 0.665 4.625 3.960 0.000 0.000 0.300 69 G C -1.766 173.127 174.900 -0.012 0.000 1.410 69 G CA -0.395 44.690 45.100 -0.026 0.000 1.014 69 G HN 0.314 nan 8.290 nan 0.000 0.509 70 I N 3.519 124.090 120.570 0.001 0.000 2.291 70 I HA 0.203 4.373 4.170 0.000 0.000 0.292 70 I C 0.424 176.559 176.117 0.030 0.000 1.064 70 I CA -0.592 60.715 61.300 0.012 0.000 1.269 70 I CB 1.043 39.052 38.000 0.015 0.000 1.418 70 I HN 0.261 nan 8.210 nan 0.000 0.485 71 I N 6.468 127.045 120.570 0.012 0.000 2.618 71 I HA 0.027 4.197 4.170 0.000 0.000 0.284 71 I C 0.855 176.963 176.117 -0.014 0.000 1.146 71 I CA -0.243 61.051 61.300 -0.009 0.000 1.425 71 I CB -0.386 37.584 38.000 -0.051 0.000 1.383 71 I HN 0.680 nan 8.210 nan 0.000 0.562 72 H N 5.451 124.529 119.070 0.014 0.000 2.660 72 H HA 0.257 4.813 4.556 0.000 0.000 0.374 72 H C 0.220 175.556 175.328 0.014 0.000 1.291 72 H CA -0.751 55.305 56.048 0.012 0.000 1.437 72 H CB 0.348 30.118 29.762 0.012 0.000 1.509 72 H HN 0.459 nan 8.280 nan 0.000 0.614 73 K N -0.339 120.140 120.400 0.132 0.000 2.500 73 K HA 0.136 4.456 4.320 0.000 0.000 0.206 73 K C -0.040 176.624 176.600 0.107 0.000 1.034 73 K CA -0.129 56.196 56.287 0.064 0.000 1.179 73 K CB -0.144 32.386 32.500 0.049 0.000 0.884 73 K HN 0.487 nan 8.250 nan 0.000 0.493 74 N N 2.400 121.255 118.700 0.258 0.000 2.920 74 N HA 0.222 4.962 4.740 0.000 0.000 0.310 74 N C -0.976 174.633 175.510 0.165 0.000 1.384 74 N CA -0.056 53.149 53.050 0.257 0.000 1.083 74 N CB 0.068 38.762 38.487 0.344 0.000 1.389 74 N HN 0.499 nan 8.380 nan 0.000 0.521 75 M N -1.280 118.357 119.600 0.063 0.000 2.624 75 M HA 0.201 4.681 4.480 0.000 0.000 0.286 75 M C -1.462 174.842 176.300 0.007 0.000 1.095 75 M CA -1.107 54.210 55.300 0.028 0.000 0.865 75 M CB 1.076 33.673 32.600 -0.004 0.000 1.762 75 M HN -0.153 nan 8.290 nan 0.000 0.527 76 D N 2.389 122.794 120.400 0.008 0.000 2.443 76 D HA 0.057 4.697 4.640 0.000 0.000 0.234 76 D C 0.747 177.044 176.300 -0.006 0.000 1.172 76 D CA -0.009 53.993 54.000 0.003 0.000 0.878 76 D CB 1.005 41.808 40.800 0.005 0.000 1.204 76 D HN 0.882 nan 8.370 nan 0.000 0.453 77 M N 0.488 120.084 119.600 -0.006 0.000 2.190 77 M HA -0.277 4.203 4.480 0.000 0.000 0.252 77 M C 2.016 178.308 176.300 -0.013 0.000 1.076 77 M CA 1.981 57.276 55.300 -0.010 0.000 1.079 77 M CB -0.219 32.377 32.600 -0.006 0.000 1.303 77 M HN 0.466 nan 8.290 nan 0.000 0.412 78 E N -0.548 119.646 120.200 -0.010 0.000 2.023 78 E HA -0.192 4.158 4.350 0.000 0.000 0.196 78 E C 2.117 178.707 176.600 -0.017 0.000 1.003 78 E CA 1.628 58.021 56.400 -0.012 0.000 0.809 78 E CB -0.720 28.975 29.700 -0.008 0.000 0.755 78 E HN 0.451 nan 8.360 nan 0.000 0.449 79 S N 0.664 116.355 115.700 -0.016 0.000 2.378 79 S HA -0.294 4.176 4.470 0.000 0.000 0.229 79 S C 2.036 176.615 174.600 -0.035 0.000 1.052 79 S CA 2.199 60.388 58.200 -0.019 0.000 1.084 79 S CB -0.197 62.996 63.200 -0.011 0.000 0.950 79 S HN 0.340 nan 8.310 nan 0.000 0.440 80 Q N -0.051 119.720 119.800 -0.048 0.000 2.020 80 Q HA -0.091 4.249 4.340 0.000 0.000 0.202 80 Q C 2.074 178.048 176.000 -0.044 0.000 0.982 80 Q CA 1.918 57.680 55.803 -0.069 0.000 0.838 80 Q CB -0.275 28.417 28.738 -0.076 0.000 0.899 80 Q HN 0.437 nan 8.270 nan 0.000 0.423 81 V N 2.238 122.134 119.914 -0.030 0.000 2.453 81 V HA -0.287 3.833 4.120 0.000 0.000 0.252 81 V C 1.744 177.827 176.094 -0.019 0.000 1.068 81 V CA 1.937 64.224 62.300 -0.021 0.000 1.070 81 V CB -0.658 31.156 31.823 -0.015 0.000 0.664 81 V HN 0.478 nan 8.190 nan 0.000 0.461 82 N N -0.262 118.423 118.700 -0.025 0.000 2.270 82 N HA -0.103 4.637 4.740 0.000 0.000 0.181 82 N C 1.711 177.198 175.510 -0.039 0.000 1.016 82 N CA 0.815 53.846 53.050 -0.032 0.000 0.870 82 N CB -0.237 38.227 38.487 -0.038 0.000 0.979 82 N HN 0.478 nan 8.380 nan 0.000 0.431 83 E N 0.782 120.965 120.200 -0.029 0.000 2.150 83 E HA -0.025 4.325 4.350 0.000 0.000 0.193 83 E C 2.059 178.676 176.600 0.028 0.000 0.985 83 E CA 0.302 56.702 56.400 0.001 0.000 0.814 83 E CB -0.128 29.577 29.700 0.008 0.000 0.752 83 E HN 0.137 nan 8.360 nan 0.000 0.466 84 V N 1.409 121.327 119.914 0.006 0.000 2.283 84 V HA -0.205 3.915 4.120 0.000 0.000 0.243 84 V C 2.373 178.481 176.094 0.024 0.000 1.039 84 V CA 0.973 63.280 62.300 0.012 0.000 1.016 84 V CB -0.385 31.438 31.823 -0.001 0.000 0.650 84 V HN 0.202 nan 8.190 nan 0.000 0.449 85 L N 0.264 121.495 121.223 0.013 0.000 2.043 85 L HA -0.212 4.128 4.340 0.000 0.000 0.212 85 L C 2.365 179.265 176.870 0.049 0.000 1.075 85 L CA 1.908 56.760 54.840 0.021 0.000 0.752 85 L CB -1.346 40.715 42.059 0.003 0.000 0.891 85 L HN 0.378 nan 8.230 nan 0.000 0.432 86 K N -1.142 119.285 120.400 0.045 0.000 2.360 86 K HA -0.078 4.243 4.320 0.000 0.000 0.201 86 K C 1.901 178.658 176.600 0.261 0.000 1.046 86 K CA 0.696 57.049 56.287 0.109 0.000 0.945 86 K CB 0.147 32.626 32.500 -0.035 0.000 0.750 86 K HN 0.248 nan 8.250 nan 0.000 0.464 87 V N 0.714 120.720 119.914 0.153 0.000 2.672 87 V HA -0.040 4.080 4.120 0.000 0.000 0.242 87 V C 1.270 177.411 176.094 0.078 0.000 1.059 87 V CA 0.765 63.114 62.300 0.080 0.000 1.081 87 V CB -0.002 31.823 31.823 0.004 0.000 0.752 87 V HN 0.068 nan 8.190 nan 0.000 0.472 88 K N 2.229 122.669 120.400 0.068 0.000 3.077 88 K HA 0.098 4.418 4.320 0.000 0.000 0.269 88 K C 0.108 176.761 176.600 0.088 0.000 0.973 88 K CA 0.272 56.593 56.287 0.057 0.000 1.162 88 K CB -0.599 31.921 32.500 0.034 0.000 1.079 88 K HN 0.272 nan 8.250 nan 0.000 0.456 89 N N -0.022 118.773 118.700 0.158 0.000 3.054 89 N HA -0.011 4.729 4.740 0.000 0.000 0.182 89 N C -2.046 173.645 175.510 0.302 0.000 1.267 89 N CA -0.242 52.910 53.050 0.170 0.000 1.495 89 N CB -0.107 38.450 38.487 0.116 0.000 1.612 89 N HN 0.043 nan 8.380 nan 0.000 0.625 90 W N 3.011 124.316 121.300 0.009 0.000 2.376 90 W HA 0.596 5.256 4.660 0.000 0.000 0.312 90 W C 0.542 177.069 176.519 0.013 0.000 1.060 90 W CA -0.563 56.792 57.345 0.016 0.000 1.221 90 W CB 0.645 30.118 29.460 0.020 0.000 1.281 90 W HN 0.070 nan 8.180 nan 0.000 0.456 125 S N 1.629 117.358 115.700 0.048 0.000 2.625 125 S HA 0.160 4.630 4.470 0.000 0.000 0.258 125 S C 0.740 175.319 174.600 -0.034 0.000 1.256 125 S CA 0.423 58.595 58.200 -0.046 0.000 0.983 125 S CB 0.631 63.861 63.200 0.051 0.000 1.032 125 S HN 0.726 nan 8.310 nan 0.000 0.572 126 N N -0.772 117.908 118.700 -0.033 0.000 2.741 126 N HA -0.184 4.556 4.740 0.000 0.000 0.251 126 N C -0.042 175.439 175.510 -0.048 0.000 1.112 126 N CA 1.299 54.331 53.050 -0.029 0.000 0.750 126 N CB -1.984 36.496 38.487 -0.011 0.000 1.119 126 N HN 1.017 nan 8.380 nan 0.000 0.561 127 E N 0.744 120.899 120.200 -0.075 0.000 2.418 127 E HA 0.180 4.530 4.350 0.000 0.000 0.261 127 E C 0.258 176.818 176.600 -0.065 0.000 1.070 127 E CA 0.075 56.423 56.400 -0.086 0.000 0.931 127 E CB 0.293 29.923 29.700 -0.117 0.000 0.954 127 E HN 0.384 nan 8.360 nan 0.000 0.439 128 N N 1.210 119.870 118.700 -0.066 0.000 2.589 128 N HA 0.347 5.087 4.740 0.000 0.000 0.232 128 N C -1.576 173.902 175.510 -0.052 0.000 1.015 128 N CA -0.466 52.553 53.050 -0.052 0.000 0.931 128 N CB -0.209 38.249 38.487 -0.049 0.000 1.150 128 N HN 0.467 nan 8.380 nan 0.000 0.512 129 L N 1.022 122.219 121.223 -0.043 0.000 2.333 129 L HA 0.617 4.957 4.340 0.000 0.000 0.269 129 L C 0.324 177.180 176.870 -0.025 0.000 1.010 129 L CA -1.259 53.559 54.840 -0.036 0.000 0.818 129 L CB 1.139 43.177 42.059 -0.035 0.000 1.306 129 L HN 0.363 nan 8.230 nan 0.000 0.430 130 D N -1.028 119.361 120.400 -0.018 0.000 2.354 130 D HA 0.112 4.752 4.640 0.000 0.000 0.247 130 D C 0.487 176.781 176.300 -0.010 0.000 1.138 130 D CA -0.491 53.502 54.000 -0.013 0.000 0.958 130 D CB 0.448 41.242 40.800 -0.009 0.000 1.144 130 D HN 0.434 nan 8.370 nan 0.000 0.458 131 N N 0.157 118.852 118.700 -0.007 0.000 2.580 131 N HA -0.180 4.560 4.740 0.000 0.000 0.193 131 N C 1.042 176.550 175.510 -0.003 0.000 1.075 131 N CA 1.357 54.404 53.050 -0.005 0.000 0.921 131 N CB -0.189 38.296 38.487 -0.004 0.000 0.950 131 N HN 0.705 nan 8.380 nan 0.000 0.449 132 K N 0.039 120.438 120.400 -0.002 0.000 2.373 132 K HA 0.358 4.678 4.320 0.000 0.000 0.202 132 K C 1.108 177.709 176.600 0.002 0.000 1.025 132 K CA 0.492 56.779 56.287 0.001 0.000 1.115 132 K CB -0.233 32.269 32.500 0.003 0.000 0.858 132 K HN 0.209 nan 8.250 nan 0.000 0.525 133 G N 0.957 109.756 108.800 -0.002 0.000 2.132 133 G HA2 -0.217 3.743 3.960 0.000 0.000 0.234 133 G HA3 -0.217 3.743 3.960 0.000 0.000 0.234 133 G C -0.021 174.882 174.900 0.005 0.000 0.989 133 G CA 0.157 45.256 45.100 -0.002 0.000 0.676 133 G HN 0.578 nan 8.290 nan 0.000 0.522 134 R N -0.372 120.131 120.500 0.005 0.000 2.534 134 R HA 0.632 4.972 4.340 0.000 0.000 0.301 134 R C 0.906 177.203 176.300 -0.005 0.000 0.961 134 R CA -1.014 55.094 56.100 0.014 0.000 0.871 134 R CB 1.526 31.839 30.300 0.022 0.000 1.170 134 R HN 0.197 nan 8.270 nan 0.000 0.446 135 L N 2.452 123.666 121.223 -0.016 0.000 2.510 135 L HA -0.066 4.274 4.340 0.000 0.000 0.300 135 L C 0.724 177.569 176.870 -0.040 0.000 1.283 135 L CA 0.569 55.379 54.840 -0.050 0.000 0.834 135 L CB 0.065 42.063 42.059 -0.101 0.000 1.085 135 L HN 0.366 nan 8.230 nan 0.000 0.545 136 R N 1.325 121.795 120.500 -0.050 0.000 2.346 136 R HA 0.568 4.908 4.340 0.000 0.000 0.311 136 R C -0.981 175.296 176.300 -0.038 0.000 0.983 136 R CA -0.542 55.536 56.100 -0.037 0.000 0.880 136 R CB 1.557 31.837 30.300 -0.034 0.000 1.100 136 R HN 0.392 nan 8.270 nan 0.000 0.453 137 V N -0.165 119.734 119.914 -0.025 0.000 2.876 137 V HA 0.765 4.886 4.120 0.000 0.000 0.312 137 V C 0.404 176.489 176.094 -0.014 0.000 1.085 137 V CA -1.151 61.136 62.300 -0.021 0.000 0.945 137 V CB 2.136 33.952 31.823 -0.013 0.000 1.017 137 V HN 0.865 nan 8.190 nan 0.000 0.428 138 G N 0.654 109.447 108.800 -0.012 0.000 2.473 138 G HA2 0.888 4.848 3.960 0.000 0.000 0.321 138 G HA3 0.888 4.848 3.960 0.000 0.000 0.321 138 G C -0.894 174.003 174.900 -0.005 0.000 1.200 138 G CA -0.370 44.725 45.100 -0.007 0.000 0.963 138 G HN 1.380 nan 8.290 nan 0.000 0.483 139 A N -0.619 122.199 122.820 -0.004 0.000 2.498 139 A HA 0.921 5.241 4.320 0.000 0.000 0.298 139 A C -0.185 177.400 177.584 0.002 0.000 1.075 139 A CA -0.102 51.932 52.037 -0.006 0.000 0.714 139 A CB 1.612 20.604 19.000 -0.013 0.000 1.299 139 A HN 1.946 nan 8.150 nan 0.000 0.407 140 A N -0.080 122.745 122.820 0.008 0.000 2.306 140 A HA 0.973 5.294 4.320 0.000 0.000 0.330 140 A C -0.024 177.568 177.584 0.014 0.000 1.146 140 A CA 0.275 52.322 52.037 0.017 0.000 0.827 140 A CB 0.643 19.665 19.000 0.035 0.000 1.178 140 A HN 2.592 nan 8.150 nan 0.000 0.490 141 I N -1.065 119.513 120.570 0.014 0.000 3.102 141 I HA 0.873 5.043 4.170 0.000 0.000 0.310 141 I C 0.137 176.263 176.117 0.014 0.000 1.246 141 I CA -0.332 60.975 61.300 0.012 0.000 0.979 141 I CB 1.898 39.901 38.000 0.006 0.000 1.267 141 I HN 1.572 nan 8.210 nan 0.000 0.451 142 G N 2.173 110.981 108.800 0.014 0.000 3.594 142 G HA2 0.728 4.688 3.960 0.000 0.000 0.295 142 G HA3 0.728 4.688 3.960 0.000 0.000 0.295 142 G C -0.641 174.265 174.900 0.011 0.000 1.576 142 G CA 0.421 45.529 45.100 0.013 0.000 0.661 142 G HN 2.373 nan 8.290 nan 0.000 0.452 146 I N 0.390 120.960 120.570 -0.001 0.000 2.127 146 I HA -0.270 3.900 4.170 0.000 0.000 0.241 146 I C 2.400 178.516 176.117 -0.002 0.000 1.075 146 I CA 1.780 63.079 61.300 -0.002 0.000 1.334 146 I CB -0.857 37.141 38.000 -0.003 0.000 1.040 146 I HN 0.455 nan 8.210 nan 0.000 0.405 147 E N 1.383 121.582 120.200 -0.002 0.000 2.086 147 E HA -0.289 4.061 4.350 0.000 0.000 0.200 147 E C 2.476 179.075 176.600 -0.002 0.000 1.012 147 E CA 1.826 58.225 56.400 -0.002 0.000 0.812 147 E CB -0.211 29.489 29.700 -0.001 0.000 0.743 147 E HN 0.303 nan 8.360 nan 0.000 0.453 148 R N -0.167 120.331 120.500 -0.002 0.000 2.073 148 R HA -0.150 4.190 4.340 0.000 0.000 0.234 148 R C 2.277 178.574 176.300 -0.004 0.000 1.134 148 R CA 1.423 57.521 56.100 -0.003 0.000 0.952 148 R CB -0.415 29.884 30.300 -0.002 0.000 0.850 148 R HN 0.288 nan 8.270 nan 0.000 0.433 149 A N 0.863 123.681 122.820 -0.003 0.000 1.902 149 A HA -0.164 4.156 4.320 0.000 0.000 0.217 149 A C 2.412 179.993 177.584 -0.004 0.000 1.181 149 A CA 2.322 54.357 52.037 -0.004 0.000 0.623 149 A CB -0.764 18.234 19.000 -0.003 0.000 0.818 149 A HN 0.521 nan 8.150 nan 0.000 0.443 150 K N -0.070 120.328 120.400 -0.004 0.000 2.057 150 K HA 0.054 4.374 4.320 0.000 0.000 0.207 150 K C 2.008 178.606 176.600 -0.004 0.000 1.049 150 K CA 1.494 57.778 56.287 -0.004 0.000 0.931 150 K CB -1.162 31.336 32.500 -0.004 0.000 0.714 150 K HN 0.479 nan 8.250 nan 0.000 0.440 151 L N 0.245 121.465 121.223 -0.005 0.000 1.989 151 L HA -0.196 4.144 4.340 0.000 0.000 0.211 151 L C 3.300 180.166 176.870 -0.006 0.000 1.071 151 L CA 1.731 56.568 54.840 -0.005 0.000 0.749 151 L CB -0.796 41.259 42.059 -0.006 0.000 0.890 151 L HN 0.468 nan 8.230 nan 0.000 0.431 152 L N -1.309 119.909 121.223 -0.007 0.000 2.079 152 L HA -0.150 4.190 4.340 0.000 0.000 0.210 152 L C 2.561 179.428 176.870 -0.006 0.000 1.081 152 L CA 2.338 57.174 54.840 -0.008 0.000 0.752 152 L CB -1.689 40.364 42.059 -0.010 0.000 0.896 152 L HN 0.154 nan 8.230 nan 0.000 0.433 153 V N -0.600 119.311 119.914 -0.005 0.000 2.343 153 V HA -0.330 3.790 4.120 0.000 0.000 0.247 153 V C 2.560 178.652 176.094 -0.003 0.000 1.051 153 V CA 2.140 64.437 62.300 -0.004 0.000 1.036 153 V CB -0.828 30.992 31.823 -0.004 0.000 0.654 153 V HN 0.790 nan 8.190 nan 0.000 0.451 154 E N 0.404 120.602 120.200 -0.003 0.000 2.077 154 E HA -0.154 4.196 4.350 0.000 0.000 0.193 154 E C 2.072 178.671 176.600 -0.002 0.000 0.989 154 E CA 1.261 57.659 56.400 -0.003 0.000 0.800 154 E CB -0.339 29.360 29.700 -0.003 0.000 0.746 154 E HN 0.583 nan 8.360 nan 0.000 0.452 155 A N 0.504 123.323 122.820 -0.002 0.000 2.255 155 A HA 0.194 4.514 4.320 0.000 0.000 0.206 155 A C 1.276 178.860 177.584 0.001 0.000 1.193 155 A CA 0.754 52.790 52.037 -0.001 0.000 0.794 155 A CB -0.627 18.372 19.000 -0.003 0.000 0.794 155 A HN 0.297 nan 8.150 nan 0.000 0.481 156 G N -1.018 107.782 108.800 0.000 0.000 2.401 156 G HA2 -0.067 3.893 3.960 0.000 0.000 0.283 156 G HA3 -0.067 3.893 3.960 0.000 0.000 0.283 156 G C -0.111 174.789 174.900 0.001 0.000 1.117 156 G CA 0.196 45.297 45.100 0.001 0.000 1.051 156 G HN 1.049 nan 8.290 nan 0.000 0.510 157 V N -0.083 119.830 119.914 -0.002 0.000 2.617 157 V HA 0.481 4.601 4.120 0.000 0.000 0.298 157 V C 1.355 177.446 176.094 -0.005 0.000 1.048 157 V CA 0.505 62.803 62.300 -0.004 0.000 0.964 157 V CB 1.363 33.183 31.823 -0.005 0.000 1.004 157 V HN 0.477 nan 8.190 nan 0.000 0.466 158 D N 2.808 123.204 120.400 -0.007 0.000 2.091 158 D HA 0.024 4.665 4.640 0.000 0.000 0.199 158 D C -0.059 176.237 176.300 -0.006 0.000 0.980 158 D CA 1.294 55.289 54.000 -0.007 0.000 0.831 158 D CB 0.141 40.935 40.800 -0.010 0.000 0.987 158 D HN 0.371 nan 8.370 nan 0.000 0.460 159 V N 1.596 121.507 119.914 -0.006 0.000 2.540 159 V HA 0.258 4.378 4.120 0.000 0.000 0.302 159 V C -0.383 175.709 176.094 -0.004 0.000 1.035 159 V CA -0.845 61.452 62.300 -0.005 0.000 0.873 159 V CB 2.338 34.158 31.823 -0.004 0.000 0.992 159 V HN 0.076 nan 8.190 nan 0.000 0.428 160 I N 4.591 125.159 120.570 -0.003 0.000 2.396 160 I HA 0.370 4.540 4.170 0.000 0.000 0.292 160 I C -0.220 175.896 176.117 -0.000 0.000 0.999 160 I CA -0.213 61.085 61.300 -0.002 0.000 1.310 160 I CB 1.940 39.938 38.000 -0.003 0.000 1.404 160 I HN 0.305 nan 8.210 nan 0.000 0.496 161 V N 7.787 127.702 119.914 0.003 0.000 2.304 161 V HA 0.256 4.376 4.120 0.000 0.000 0.278 161 V C 0.345 176.444 176.094 0.008 0.000 1.018 161 V CA -0.601 61.703 62.300 0.006 0.000 0.814 161 V CB 1.657 33.486 31.823 0.010 0.000 1.021 161 V HN 0.479 nan 8.190 nan 0.000 0.440 162 L N 4.267 125.493 121.223 0.005 0.000 2.448 162 L HA 0.269 4.610 4.340 0.000 0.000 0.278 162 L C 0.094 176.970 176.870 0.009 0.000 1.201 162 L CA 0.189 55.032 54.840 0.006 0.000 1.036 162 L CB 0.101 42.161 42.059 0.001 0.000 1.325 162 L HN 0.631 nan 8.230 nan 0.000 0.441 163 D N 1.731 122.140 120.400 0.015 0.000 2.264 163 D HA 0.487 5.127 4.640 0.000 0.000 0.249 163 D C -0.596 175.717 176.300 0.022 0.000 1.070 163 D CA 0.207 54.219 54.000 0.020 0.000 0.912 163 D CB 1.672 42.487 40.800 0.025 0.000 1.193 163 D HN 0.385 nan 8.370 nan 0.000 0.427 164 S N 1.108 116.824 115.700 0.027 0.000 2.578 164 S HA 0.548 5.018 4.470 0.000 0.000 0.272 164 S C 0.428 175.057 174.600 0.049 0.000 1.145 164 S CA 0.029 58.249 58.200 0.033 0.000 0.835 164 S CB 0.746 63.961 63.200 0.025 0.000 1.104 164 S HN 0.379 nan 8.310 nan 0.000 0.458 165 A N 1.903 124.759 122.820 0.060 0.000 1.841 165 A HA 0.047 4.367 4.320 0.000 0.000 0.216 165 A C 0.928 178.595 177.584 0.138 0.000 1.199 165 A CA 1.868 53.952 52.037 0.078 0.000 0.621 165 A CB -1.100 17.942 19.000 0.069 0.000 0.835 165 A HN 1.028 nan 8.150 nan 0.000 0.445 166 H N -0.850 118.234 119.070 0.023 0.000 2.638 166 H HA 0.522 5.078 4.556 0.000 0.000 0.303 166 H C 1.055 176.411 175.328 0.045 0.000 1.034 166 H CA -0.527 55.541 56.048 0.034 0.000 1.225 166 H CB 0.762 30.541 29.762 0.028 0.000 1.394 166 H HN 0.126 nan 8.280 nan 0.000 0.477 167 G N 2.297 111.046 108.800 -0.085 0.000 2.408 167 G HA2 -0.176 3.785 3.960 0.000 0.000 0.215 167 G HA3 -0.176 3.785 3.960 0.000 0.000 0.215 167 G C 0.787 175.598 174.900 -0.148 0.000 1.156 167 G CA -0.024 45.023 45.100 -0.088 0.000 0.793 167 G HN 0.748 nan 8.290 nan 0.000 0.535 168 H N 0.661 119.454 119.070 -0.462 0.000 3.001 168 H HA 0.401 4.957 4.556 0.000 0.000 0.248 168 H C 0.260 175.344 175.328 -0.406 0.000 1.663 168 H CA -0.325 55.505 56.048 -0.364 0.000 1.258 168 H CB -0.169 29.451 29.762 -0.236 0.000 1.547 168 H HN 0.300 nan 8.280 nan 0.000 0.557 169 S N 0.670 116.201 115.700 -0.281 0.000 2.747 169 S HA 0.152 4.622 4.470 0.000 0.000 0.300 169 S C 1.225 175.754 174.600 -0.119 0.000 1.121 169 S CA -0.920 57.164 58.200 -0.192 0.000 0.995 169 S CB 1.530 64.666 63.200 -0.106 0.000 1.113 169 S HN 0.540 nan 8.310 nan 0.000 0.547 170 L N 1.611 122.784 121.223 -0.083 0.000 2.023 170 L HA -0.012 4.328 4.340 0.000 0.000 0.205 170 L C 1.576 178.424 176.870 -0.037 0.000 1.073 170 L CA 1.427 56.232 54.840 -0.058 0.000 0.745 170 L CB -0.806 41.226 42.059 -0.045 0.000 0.900 170 L HN 0.723 nan 8.230 nan 0.000 0.435 171 N N -0.015 118.669 118.700 -0.027 0.000 2.588 171 N HA -0.164 4.576 4.740 0.000 0.000 0.190 171 N C 1.404 176.905 175.510 -0.016 0.000 1.094 171 N CA 0.976 54.016 53.050 -0.016 0.000 0.921 171 N CB 0.008 38.491 38.487 -0.008 0.000 0.959 171 N HN 0.353 nan 8.380 nan 0.000 0.448 172 I N -0.510 120.046 120.570 -0.023 0.000 3.081 172 I HA 0.049 4.219 4.170 0.000 0.000 0.274 172 I C 1.771 177.879 176.117 -0.014 0.000 1.178 172 I CA 0.342 61.630 61.300 -0.019 0.000 1.460 172 I CB -0.230 37.754 38.000 -0.027 0.000 1.137 172 I HN 0.101 nan 8.210 nan 0.000 0.443 173 I N 1.593 122.153 120.570 -0.016 0.000 2.113 173 I HA -0.328 3.842 4.170 0.000 0.000 0.238 173 I C 2.865 178.975 176.117 -0.012 0.000 1.070 173 I CA 1.565 62.858 61.300 -0.010 0.000 1.332 173 I CB -0.277 37.717 38.000 -0.011 0.000 1.044 173 I HN 0.221 nan 8.210 nan 0.000 0.402 174 R N 0.458 120.950 120.500 -0.014 0.000 2.096 174 R HA -0.150 4.190 4.340 0.000 0.000 0.235 174 R C 1.965 178.259 176.300 -0.010 0.000 1.127 174 R CA 2.117 58.210 56.100 -0.012 0.000 0.968 174 R CB -0.942 29.351 30.300 -0.012 0.000 0.861 174 R HN 0.154 nan 8.270 nan 0.000 0.440 175 T N 1.563 116.111 114.554 -0.009 0.000 2.777 175 T HA -0.043 4.307 4.350 0.000 0.000 0.266 175 T C 1.684 176.379 174.700 -0.007 0.000 1.040 175 T CA 1.207 63.303 62.100 -0.007 0.000 1.141 175 T CB -0.185 68.680 68.868 -0.005 0.000 0.868 175 T HN 0.216 nan 8.240 nan 0.000 0.444 176 L N 0.721 121.939 121.223 -0.008 0.000 2.017 176 L HA -0.133 4.207 4.340 0.000 0.000 0.208 176 L C 2.436 179.299 176.870 -0.012 0.000 1.073 176 L CA 1.796 56.630 54.840 -0.010 0.000 0.745 176 L CB -0.353 41.700 42.059 -0.010 0.000 0.894 176 L HN 0.263 nan 8.230 nan 0.000 0.432 177 K N -0.033 120.360 120.400 -0.012 0.000 1.977 177 K HA -0.309 4.011 4.320 0.000 0.000 0.218 177 K C 1.904 178.497 176.600 -0.011 0.000 1.051 177 K CA 2.175 58.454 56.287 -0.013 0.000 0.953 177 K CB -0.354 32.138 32.500 -0.013 0.000 0.727 177 K HN 0.316 nan 8.250 nan 0.000 0.445 178 E N 0.815 121.009 120.200 -0.009 0.000 2.187 178 E HA -0.219 4.131 4.350 0.000 0.000 0.199 178 E C 1.925 178.520 176.600 -0.008 0.000 1.004 178 E CA 1.097 57.493 56.400 -0.008 0.000 0.813 178 E CB -0.030 29.666 29.700 -0.007 0.000 0.736 178 E HN 0.276 nan 8.360 nan 0.000 0.468 179 I N 0.331 120.896 120.570 -0.008 0.000 2.163 179 I HA -0.252 3.918 4.170 0.000 0.000 0.240 179 I C 2.503 178.615 176.117 -0.009 0.000 1.081 179 I CA 0.830 62.125 61.300 -0.008 0.000 1.353 179 I CB -0.207 37.788 38.000 -0.007 0.000 1.054 179 I HN 0.028 nan 8.210 nan 0.000 0.407 180 K N 0.825 121.219 120.400 -0.011 0.000 2.063 180 K HA -0.134 4.187 4.320 0.000 0.000 0.208 180 K C 1.633 178.227 176.600 -0.011 0.000 1.048 180 K CA 1.658 57.937 56.287 -0.012 0.000 0.928 180 K CB -0.508 31.982 32.500 -0.016 0.000 0.713 180 K HN 0.374 nan 8.250 nan 0.000 0.442 181 S N 0.039 115.733 115.700 -0.011 0.000 3.122 181 S HA 0.264 4.734 4.470 0.000 0.000 0.249 181 S C 0.647 175.242 174.600 -0.008 0.000 1.334 181 S CA 0.485 58.679 58.200 -0.009 0.000 1.251 181 S CB -0.027 63.168 63.200 -0.009 0.000 1.034 181 S HN 0.287 nan 8.310 nan 0.000 0.478 182 K N 0.561 120.956 120.400 -0.007 0.000 2.564 182 K HA 0.471 4.791 4.320 0.000 0.000 0.177 182 K C -0.051 176.546 176.600 -0.006 0.000 1.518 182 K CA 0.439 56.722 56.287 -0.006 0.000 1.076 182 K CB -0.618 31.879 32.500 -0.006 0.000 1.335 182 K HN 0.859 nan 8.250 nan 0.000 0.571 186 D N 1.594 121.990 120.400 -0.006 0.000 2.192 186 D HA 0.716 5.356 4.640 0.000 0.000 0.246 186 D C -1.291 175.005 176.300 -0.006 0.000 1.042 186 D CA 0.047 54.043 54.000 -0.006 0.000 0.847 186 D CB 2.048 42.845 40.800 -0.005 0.000 1.186 186 D HN 0.323 nan 8.370 nan 0.000 0.461 187 V N 2.633 122.543 119.914 -0.007 0.000 2.577 187 V HA 0.478 4.598 4.120 0.000 0.000 0.303 187 V C -0.258 175.833 176.094 -0.005 0.000 1.042 187 V CA -0.786 61.510 62.300 -0.006 0.000 0.872 187 V CB 1.555 33.373 31.823 -0.008 0.000 0.998 187 V HN 0.445 nan 8.190 nan 0.000 0.423 188 I N 4.039 124.608 120.570 -0.002 0.000 2.441 188 I HA 0.601 4.771 4.170 0.000 0.000 0.295 188 I C -0.491 175.627 176.117 0.000 0.000 0.994 188 I CA -0.962 60.338 61.300 0.000 0.000 1.144 188 I CB 2.138 40.140 38.000 0.004 0.000 1.314 188 I HN 0.297 nan 8.210 nan 0.000 0.445 189 V N 3.662 123.575 119.914 -0.001 0.000 2.630 189 V HA 0.488 4.608 4.120 0.000 0.000 0.305 189 V C 0.644 176.739 176.094 0.002 0.000 1.046 189 V CA -0.641 61.658 62.300 -0.002 0.000 0.934 189 V CB 1.755 33.574 31.823 -0.006 0.000 1.003 189 V HN 0.922 nan 8.190 nan 0.000 0.451 190 G N 2.531 111.334 108.800 0.004 0.000 2.807 190 G HA2 0.436 4.396 3.960 0.000 0.000 0.316 190 G HA3 0.436 4.396 3.960 0.000 0.000 0.316 190 G C -0.083 174.830 174.900 0.021 0.000 0.900 190 G CA -0.276 44.831 45.100 0.013 0.000 1.499 190 G HN 1.004 nan 8.290 nan 0.000 0.484 191 N N -0.946 117.768 118.700 0.023 0.000 2.407 191 N HA -0.134 4.606 4.740 0.000 0.000 0.284 191 N C -0.306 175.230 175.510 0.043 0.000 1.508 191 N CA 0.659 53.730 53.050 0.034 0.000 0.779 191 N CB -0.829 37.685 38.487 0.046 0.000 0.916 191 N HN 0.711 nan 8.380 nan 0.000 0.474 192 V N -1.385 118.545 119.914 0.025 0.000 3.040 192 V HA 0.860 4.980 4.120 0.000 0.000 0.312 192 V C 0.673 176.777 176.094 0.015 0.000 1.115 192 V CA -0.187 62.126 62.300 0.021 0.000 0.998 192 V CB 2.112 33.911 31.823 -0.039 0.000 1.042 192 V HN 0.464 nan 8.190 nan 0.000 0.433 193 V N -2.208 117.717 119.914 0.019 0.000 3.193 193 V HA 0.284 4.404 4.120 0.000 0.000 0.237 193 V C 1.052 177.145 176.094 -0.002 0.000 1.447 193 V CA 0.929 63.233 62.300 0.007 0.000 1.227 193 V CB 0.082 31.913 31.823 0.013 0.000 1.040 193 V HN 1.229 nan 8.190 nan 0.000 0.458 194 T N 2.358 116.915 114.554 0.005 0.000 2.930 194 T HA 0.120 4.470 4.350 0.000 0.000 0.306 194 T C 1.217 175.892 174.700 -0.041 0.000 1.045 194 T CA 0.722 62.821 62.100 -0.003 0.000 1.134 194 T CB 1.037 69.924 68.868 0.031 0.000 0.961 194 T HN 0.731 nan 8.240 nan 0.000 0.545 195 E N 2.695 122.879 120.200 -0.026 0.000 2.152 195 E HA -0.167 4.184 4.350 0.000 0.000 0.192 195 E C 1.450 178.018 176.600 -0.054 0.000 0.983 195 E CA 1.122 57.504 56.400 -0.031 0.000 0.818 195 E CB -0.349 29.346 29.700 -0.009 0.000 0.758 195 E HN 0.846 nan 8.360 nan 0.000 0.467 196 E N 1.809 121.979 120.200 -0.050 0.000 2.097 196 E HA -0.158 4.192 4.350 0.000 0.000 0.196 196 E C 2.070 178.534 176.600 -0.228 0.000 1.000 196 E CA 2.036 58.404 56.400 -0.053 0.000 0.804 196 E CB -0.416 29.310 29.700 0.044 0.000 0.740 196 E HN 0.479 nan 8.360 nan 0.000 0.454 197 A N 0.221 122.736 122.820 -0.508 0.000 1.897 197 A HA -0.138 4.182 4.320 0.000 0.000 0.215 197 A C 2.292 179.646 177.584 -0.383 0.000 1.181 197 A CA 1.804 53.242 52.037 -0.998 0.000 0.620 197 A CB -0.990 17.453 19.000 -0.928 0.000 0.821 197 A HN 0.317 nan 8.150 nan 0.000 0.443 198 T N -0.585 113.851 114.554 -0.197 0.000 2.969 198 T HA -0.147 4.203 4.350 0.000 0.000 0.271 198 T C 1.657 176.337 174.700 -0.033 0.000 1.127 198 T CA 1.716 63.769 62.100 -0.078 0.000 1.102 198 T CB -0.083 68.768 68.868 -0.027 0.000 0.855 198 T HN 0.597 nan 8.240 nan 0.000 0.536 199 K N 0.941 121.311 120.400 -0.051 0.000 2.172 199 K HA 0.113 4.433 4.320 0.000 0.000 0.203 199 K C 2.273 178.867 176.600 -0.009 0.000 1.040 199 K CA 0.352 56.642 56.287 0.006 0.000 0.974 199 K CB 0.070 32.589 32.500 0.031 0.000 0.857 199 K HN 0.234 nan 8.250 nan 0.000 0.464 200 E N 0.563 120.763 120.200 -0.000 0.000 2.463 200 E HA -0.116 4.234 4.350 0.000 0.000 0.201 200 E C 1.510 178.126 176.600 0.028 0.000 1.045 200 E CA 0.470 56.903 56.400 0.055 0.000 0.872 200 E CB 0.195 30.019 29.700 0.206 0.000 0.797 200 E HN 0.301 nan 8.360 nan 0.000 0.538 201 L N -0.505 120.711 121.223 -0.011 0.000 2.362 201 L HA 0.071 4.411 4.340 0.000 0.000 0.204 201 L C 2.166 179.012 176.870 -0.041 0.000 1.060 201 L CA 0.094 54.924 54.840 -0.016 0.000 0.827 201 L CB -0.072 41.973 42.059 -0.024 0.000 1.027 201 L HN 0.149 nan 8.230 nan 0.000 0.474 202 I N 0.150 120.686 120.570 -0.057 0.000 2.113 202 I HA -0.312 3.858 4.170 0.000 0.000 0.238 202 I C 2.498 178.520 176.117 -0.157 0.000 1.070 202 I CA 1.403 62.635 61.300 -0.112 0.000 1.332 202 I CB -0.284 37.635 38.000 -0.136 0.000 1.044 202 I HN 0.329 nan 8.210 nan 0.000 0.402 203 E N 1.357 121.472 120.200 -0.141 0.000 2.200 203 E HA -0.273 4.077 4.350 0.000 0.000 0.211 203 E C 0.307 176.848 176.600 -0.098 0.000 1.048 203 E CA 1.683 58.007 56.400 -0.127 0.000 0.851 203 E CB -0.186 29.479 29.700 -0.058 0.000 0.747 203 E HN 0.588 nan 8.360 nan 0.000 0.462 204 N N -1.626 117.033 118.700 -0.067 0.000 2.918 204 N HA 0.198 4.938 4.740 0.000 0.000 0.270 204 N C 0.421 175.902 175.510 -0.048 0.000 1.536 204 N CA 0.403 53.421 53.050 -0.053 0.000 0.877 204 N CB 1.406 39.873 38.487 -0.033 0.000 1.190 204 N HN 0.222 nan 8.380 nan 0.000 0.492 205 G N 0.159 108.921 108.800 -0.062 0.000 2.481 205 G HA2 -0.165 3.795 3.960 0.000 0.000 0.200 205 G HA3 -0.165 3.795 3.960 0.000 0.000 0.200 205 G C 0.152 175.024 174.900 -0.046 0.000 1.012 205 G CA -0.162 44.909 45.100 -0.048 0.000 0.676 205 G HN 0.825 nan 8.290 nan 0.000 0.488 206 A N 0.611 123.403 122.820 -0.048 0.000 2.511 206 A HA 0.524 4.844 4.320 0.000 0.000 0.242 206 A C 0.920 178.485 177.584 -0.031 0.000 1.069 206 A CA 1.216 53.233 52.037 -0.034 0.000 0.763 206 A CB 0.257 19.239 19.000 -0.028 0.000 1.001 206 A HN 0.198 nan 8.150 nan 0.000 0.498 207 D N 0.827 121.217 120.400 -0.016 0.000 2.380 207 D HA 0.280 4.920 4.640 0.000 0.000 0.212 207 D C 0.819 177.123 176.300 0.006 0.000 1.021 207 D CA 1.591 55.587 54.000 -0.007 0.000 0.884 207 D CB 0.579 41.375 40.800 -0.006 0.000 1.001 207 D HN 0.751 nan 8.370 nan 0.000 0.506 208 G N -0.220 108.583 108.800 0.006 0.000 2.704 208 G HA2 0.599 4.560 3.960 0.000 0.000 0.293 208 G HA3 0.599 4.560 3.960 0.000 0.000 0.293 208 G C -1.495 173.411 174.900 0.011 0.000 1.421 208 G CA -0.552 44.556 45.100 0.013 0.000 0.870 208 G HN -0.050 nan 8.290 nan 0.000 0.492 209 I N 0.911 121.490 120.570 0.015 0.000 2.468 209 I HA 0.332 4.502 4.170 0.000 0.000 0.285 209 I C -0.330 175.795 176.117 0.012 0.000 1.039 209 I CA -0.727 60.579 61.300 0.010 0.000 1.074 209 I CB 2.222 40.227 38.000 0.008 0.000 1.228 209 I HN 0.313 nan 8.210 nan 0.000 0.436 210 K N 4.876 125.283 120.400 0.011 0.000 2.234 210 K HA 0.539 4.859 4.320 0.000 0.000 0.282 210 K C -0.934 175.676 176.600 0.017 0.000 1.039 210 K CA -0.358 55.938 56.287 0.016 0.000 0.928 210 K CB 1.442 33.952 32.500 0.016 0.000 1.039 210 K HN 0.346 nan 8.250 nan 0.000 0.470 211 V N 2.464 122.391 119.914 0.022 0.000 2.417 211 V HA 0.710 4.831 4.120 0.000 0.000 0.291 211 V C 0.032 176.142 176.094 0.027 0.000 1.024 211 V CA -0.577 61.736 62.300 0.020 0.000 0.861 211 V CB 1.487 33.320 31.823 0.016 0.000 0.985 211 V HN 0.959 nan 8.190 nan 0.000 0.436 212 G N 5.567 114.383 108.800 0.025 0.000 2.110 212 G HA2 0.385 4.345 3.960 0.000 0.000 0.218 212 G HA3 0.385 4.345 3.960 0.000 0.000 0.218 212 G C -1.340 173.577 174.900 0.029 0.000 2.460 212 G CA -0.522 44.594 45.100 0.027 0.000 0.838 212 G HN 0.533 nan 8.290 nan 0.000 0.534 224 V N 2.484 122.394 119.914 -0.006 0.000 2.295 224 V HA -0.196 3.924 4.120 0.000 0.000 0.246 224 V C 2.790 178.878 176.094 -0.010 0.000 1.049 224 V CA 2.619 64.915 62.300 -0.007 0.000 1.024 224 V CB -0.934 30.886 31.823 -0.005 0.000 0.648 224 V HN 0.605 nan 8.190 nan 0.000 0.447 225 A N -0.184 122.630 122.820 -0.011 0.000 1.852 225 A HA -0.025 4.295 4.320 0.000 0.000 0.217 225 A C 2.233 179.805 177.584 -0.019 0.000 1.215 225 A CA 2.523 54.550 52.037 -0.015 0.000 0.641 225 A CB -1.318 17.673 19.000 -0.014 0.000 0.838 225 A HN 1.547 nan 8.150 nan 0.000 0.450 226 G N -2.734 106.055 108.800 -0.017 0.000 2.137 226 G HA2 -0.048 3.912 3.960 0.000 0.000 0.237 226 G HA3 -0.048 3.912 3.960 0.000 0.000 0.237 226 G C 0.068 174.954 174.900 -0.023 0.000 1.002 226 G CA 0.383 45.472 45.100 -0.018 0.000 0.702 226 G HN 1.549 nan 8.290 nan 0.000 0.515 227 V N -1.800 118.098 119.914 -0.026 0.000 2.962 227 V HA 1.057 5.177 4.120 0.000 0.000 0.313 227 V C 0.612 176.691 176.094 -0.024 0.000 1.099 227 V CA -0.292 61.988 62.300 -0.032 0.000 0.971 227 V CB 1.663 33.455 31.823 -0.052 0.000 1.028 227 V HN 2.019 nan 8.190 nan 0.000 0.430 228 G N 0.627 109.414 108.800 -0.021 0.000 2.333 228 G HA2 0.409 4.369 3.960 0.000 0.000 0.330 228 G HA3 0.409 4.369 3.960 0.000 0.000 0.330 228 G C -1.977 172.912 174.900 -0.018 0.000 1.465 228 G CA -0.305 44.786 45.100 -0.015 0.000 0.996 228 G HN 1.052 nan 8.290 nan 0.000 0.655 229 V N 1.952 121.853 119.914 -0.021 0.000 2.483 229 V HA 0.539 4.659 4.120 0.000 0.000 0.297 229 V C -1.963 174.096 176.094 -0.058 0.000 1.027 229 V CA -1.337 60.944 62.300 -0.033 0.000 0.855 229 V CB 2.032 33.841 31.823 -0.024 0.000 0.995 229 V HN 0.693 nan 8.190 nan 0.000 0.424 230 P HA -0.050 nan 4.420 nan 0.000 0.263 230 P C 0.596 177.785 177.300 -0.185 0.000 1.168 230 P CA 0.427 63.454 63.100 -0.122 0.000 0.759 230 P CB 0.616 32.248 31.700 -0.113 0.000 0.782 231 Q N 3.569 123.194 119.800 -0.292 0.000 2.061 231 Q HA -0.172 4.169 4.340 0.000 0.000 0.204 231 Q C 1.697 177.469 176.000 -0.380 0.000 0.984 231 Q CA 1.884 57.468 55.803 -0.365 0.000 0.846 231 Q CB -0.522 27.868 28.738 -0.580 0.000 0.902 231 Q HN 0.394 nan 8.270 nan 0.000 0.421 232 I N -0.063 120.202 120.570 -0.507 0.000 2.127 232 I HA -0.276 3.894 4.170 0.000 0.000 0.241 232 I C 2.052 178.063 176.117 -0.176 0.000 1.075 232 I CA 1.848 62.940 61.300 -0.348 0.000 1.334 232 I CB -1.480 36.279 38.000 -0.403 0.000 1.040 232 I HN 0.272 nan 8.210 nan 0.000 0.405 233 T N 1.179 115.644 114.554 -0.148 0.000 2.803 233 T HA -0.109 4.241 4.350 0.000 0.000 0.269 233 T C 1.961 176.629 174.700 -0.053 0.000 1.052 233 T CA 1.430 63.489 62.100 -0.069 0.000 1.136 233 T CB -0.174 68.662 68.868 -0.054 0.000 0.864 233 T HN 0.479 nan 8.240 nan 0.000 0.467 234 A N 0.960 123.736 122.820 -0.075 0.000 1.872 234 A HA 0.060 4.380 4.320 0.000 0.000 0.214 234 A C 2.218 179.784 177.584 -0.030 0.000 1.187 234 A CA 0.941 52.949 52.037 -0.047 0.000 0.614 234 A CB -0.629 18.341 19.000 -0.051 0.000 0.826 234 A HN 0.496 nan 8.150 nan 0.000 0.442 235 I N -0.565 119.982 120.570 -0.037 0.000 2.099 235 I HA -0.304 3.866 4.170 0.000 0.000 0.239 235 I C 2.553 178.671 176.117 0.002 0.000 1.066 235 I CA 1.982 63.278 61.300 -0.008 0.000 1.324 235 I CB -0.462 37.541 38.000 0.005 0.000 1.037 235 I HN 0.472 nan 8.210 nan 0.000 0.401 236 E N 1.197 121.398 120.200 0.002 0.000 2.065 236 E HA -0.299 4.051 4.350 0.000 0.000 0.201 236 E C 2.203 178.811 176.600 0.012 0.000 1.016 236 E CA 1.768 58.181 56.400 0.021 0.000 0.818 236 E CB 0.018 29.742 29.700 0.040 0.000 0.749 236 E HN 0.286 nan 8.360 nan 0.000 0.453 237 K N -0.465 119.937 120.400 0.003 0.000 2.103 237 K HA -0.175 4.145 4.320 0.000 0.000 0.207 237 K C 2.249 178.849 176.600 -0.002 0.000 1.048 237 K CA 1.457 57.744 56.287 0.000 0.000 0.930 237 K CB -0.148 32.350 32.500 -0.004 0.000 0.716 237 K HN 0.292 nan 8.250 nan 0.000 0.444 238 C N -0.187 119.112 119.300 -0.002 0.000 2.500 238 C HA -0.016 4.444 4.460 0.000 0.000 0.279 238 C C 2.782 177.777 174.990 0.008 0.000 1.288 238 C CA 0.527 59.545 59.018 -0.000 0.000 1.710 238 C CB -0.551 27.189 27.740 -0.001 0.000 2.052 238 C HN 0.466 nan 8.230 nan 0.000 0.488 239 S N 1.892 117.598 115.700 0.010 0.000 2.365 239 S HA -0.236 4.234 4.470 0.000 0.000 0.221 239 S C 2.061 176.658 174.600 -0.006 0.000 1.037 239 S CA 2.105 60.310 58.200 0.009 0.000 1.060 239 S CB -0.806 62.402 63.200 0.014 0.000 0.974 239 S HN 0.846 nan 8.310 nan 0.000 0.427 240 S N 1.236 116.932 115.700 -0.006 0.000 2.441 240 S HA -0.112 4.358 4.470 0.000 0.000 0.242 240 S C 1.337 175.920 174.600 -0.029 0.000 1.018 240 S CA 1.262 59.451 58.200 -0.019 0.000 0.988 240 S CB -0.838 62.356 63.200 -0.010 0.000 0.778 240 S HN 0.628 nan 8.310 nan 0.000 0.498 241 V N -1.355 118.552 119.914 -0.011 0.000 3.043 241 V HA 0.894 5.014 4.120 0.000 0.000 0.357 241 V C 1.232 177.350 176.094 0.040 0.000 1.372 241 V CA 0.232 62.535 62.300 0.004 0.000 1.214 241 V CB -0.491 31.342 31.823 0.016 0.000 1.224 241 V HN 0.737 nan 8.190 nan 0.000 0.507 242 A N -1.429 121.396 122.820 0.008 0.000 2.408 242 A HA 0.244 4.564 4.320 0.000 0.000 0.195 242 A C 1.528 179.128 177.584 0.026 0.000 2.215 242 A CA 1.034 53.130 52.037 0.098 0.000 1.224 242 A CB -0.525 18.547 19.000 0.120 0.000 0.924 242 A HN 0.857 nan 8.150 nan 0.000 0.450 243 S N 0.401 116.064 115.700 -0.061 0.000 2.436 243 S HA -0.063 4.407 4.470 0.000 0.000 0.228 243 S C 1.801 176.311 174.600 -0.151 0.000 1.014 243 S CA 1.606 59.767 58.200 -0.065 0.000 0.950 243 S CB -0.326 62.844 63.200 -0.049 0.000 0.784 243 S HN 0.539 nan 8.310 nan 0.000 0.504 244 K N 0.558 120.758 120.400 -0.333 0.000 2.001 244 K HA -0.153 4.167 4.320 0.000 0.000 0.223 244 K C 0.268 176.591 176.600 -0.462 0.000 1.055 244 K CA 1.528 57.489 56.287 -0.544 0.000 0.965 244 K CB -0.559 31.315 32.500 -1.043 0.000 0.730 244 K HN 0.436 nan 8.250 nan 0.000 0.449 245 F N 0.257 120.206 119.950 -0.001 0.000 2.410 245 F HA 0.201 4.728 4.527 0.000 0.000 0.334 245 F C 1.647 177.446 175.800 -0.001 0.000 1.134 245 F CA -0.819 57.180 58.000 -0.001 0.000 1.227 245 F CB 0.282 39.281 39.000 -0.002 0.000 1.194 245 F HN 0.065 nan 8.300 nan 0.000 0.571 246 G N 3.088 111.982 108.800 0.158 0.000 3.337 246 G HA2 0.077 4.037 3.960 0.000 0.000 0.226 246 G HA3 0.077 4.037 3.960 0.000 0.000 0.226 246 G C 0.220 175.177 174.900 0.095 0.000 1.295 246 G CA -0.147 45.007 45.100 0.090 0.000 1.427 246 G HN 0.363 nan 8.290 nan 0.000 0.535 247 I N 1.497 122.150 120.570 0.138 0.000 2.301 247 I HA 0.212 4.382 4.170 0.000 0.000 0.292 247 I C -2.227 173.936 176.117 0.077 0.000 1.046 247 I CA -2.420 58.947 61.300 0.111 0.000 1.282 247 I CB 1.207 39.299 38.000 0.154 0.000 1.409 247 I HN -0.037 nan 8.210 nan 0.000 0.484 248 P HA 0.316 nan 4.420 nan 0.000 0.280 248 P C -0.382 176.938 177.300 0.034 0.000 1.244 248 P CA -0.394 62.727 63.100 0.036 0.000 0.784 248 P CB 0.942 32.658 31.700 0.026 0.000 0.913 249 I N 3.498 124.087 120.570 0.031 0.000 2.428 249 I HA 0.280 4.450 4.170 0.000 0.000 0.296 249 I C 0.168 176.301 176.117 0.026 0.000 0.985 249 I CA -0.307 61.010 61.300 0.028 0.000 1.260 249 I CB 0.693 38.709 38.000 0.027 0.000 1.389 249 I HN 0.216 nan 8.210 nan 0.000 0.484 250 I N 5.454 126.039 120.570 0.024 0.000 2.378 250 I HA 0.489 4.659 4.170 0.000 0.000 0.291 250 I C 0.009 176.145 176.117 0.033 0.000 0.992 250 I CA -0.651 60.663 61.300 0.024 0.000 1.154 250 I CB 1.662 39.672 38.000 0.018 0.000 1.315 250 I HN 0.608 nan 8.210 nan 0.000 0.448 251 A N 4.412 127.257 122.820 0.042 0.000 2.415 251 A HA 0.275 4.595 4.320 0.000 0.000 0.309 251 A C -0.480 177.140 177.584 0.060 0.000 1.356 251 A CA -0.246 51.831 52.037 0.067 0.000 0.998 251 A CB -0.232 18.828 19.000 0.100 0.000 1.145 251 A HN 0.656 nan 8.150 nan 0.000 0.545 252 D N 2.498 122.931 120.400 0.055 0.000 2.359 252 D HA 0.501 5.141 4.640 0.000 0.000 0.230 252 D C 0.726 177.061 176.300 0.057 0.000 1.118 252 D CA 1.497 55.523 54.000 0.042 0.000 0.844 252 D CB 0.588 41.407 40.800 0.031 0.000 1.059 252 D HN 1.152 nan 8.370 nan 0.000 0.493 253 G N 2.172 111.001 108.800 0.048 0.000 2.781 253 G HA2 0.336 4.296 3.960 0.000 0.000 0.683 253 G HA3 0.336 4.296 3.960 0.000 0.000 0.683 253 G C 0.756 175.720 174.900 0.107 0.000 1.390 253 G CA -0.057 45.070 45.100 0.046 0.000 0.850 253 G HN 1.466 nan 8.290 nan 0.000 0.557 254 G N -1.532 107.317 108.800 0.082 0.000 2.148 254 G HA2 -0.052 3.909 3.960 0.000 0.000 0.254 254 G HA3 -0.052 3.909 3.960 0.000 0.000 0.254 254 G C 0.463 175.408 174.900 0.076 0.000 0.981 254 G CA 0.818 46.011 45.100 0.154 0.000 0.670 254 G HN 1.681 nan 8.290 nan 0.000 0.528 255 I N -0.446 120.065 120.570 -0.098 0.000 2.472 255 I HA 0.551 4.721 4.170 0.000 0.000 0.290 255 I C 1.130 177.065 176.117 -0.303 0.000 1.016 255 I CA -0.171 60.944 61.300 -0.309 0.000 1.348 255 I CB 1.244 39.091 38.000 -0.255 0.000 1.417 255 I HN 0.242 nan 8.210 nan 0.000 0.521 256 R N 3.020 123.260 120.500 -0.433 0.000 4.480 256 R HA 0.248 4.588 4.340 0.000 0.000 0.131 256 R C -0.590 175.344 176.300 -0.609 0.000 1.015 256 R CA -0.132 55.598 56.100 -0.617 0.000 0.941 256 R CB 0.636 30.365 30.300 -0.952 0.000 1.426 256 R HN 0.516 nan 8.270 nan 0.000 0.435 257 Y N 0.097 120.322 120.300 -0.125 0.000 2.534 257 Y HA 0.200 4.750 4.550 0.000 0.000 0.329 257 Y C 1.553 177.381 175.900 -0.121 0.000 1.154 257 Y CA -0.491 57.549 58.100 -0.100 0.000 1.192 257 Y CB 1.346 39.762 38.460 -0.075 0.000 1.275 257 Y HN 0.170 nan 8.280 nan 0.000 0.491 258 S N -0.216 115.528 115.700 0.074 0.000 2.420 258 S HA -0.217 4.253 4.470 0.000 0.000 0.237 258 S C 1.958 176.550 174.600 -0.014 0.000 1.023 258 S CA 1.339 59.541 58.200 0.004 0.000 0.991 258 S CB -1.249 61.959 63.200 0.012 0.000 0.792 258 S HN 1.028 nan 8.310 nan 0.000 0.488 259 G N 1.935 110.744 108.800 0.016 0.000 2.440 259 G HA2 -0.227 3.733 3.960 0.000 0.000 0.218 259 G HA3 -0.227 3.733 3.960 0.000 0.000 0.218 259 G C 1.136 176.003 174.900 -0.055 0.000 1.154 259 G CA 1.064 46.162 45.100 -0.004 0.000 0.767 259 G HN 0.535 nan 8.290 nan 0.000 0.552 260 D N 0.673 120.983 120.400 -0.149 0.000 2.149 260 D HA -0.103 4.537 4.640 0.000 0.000 0.198 260 D C 2.491 178.585 176.300 -0.343 0.000 0.990 260 D CA 0.577 54.322 54.000 -0.425 0.000 0.839 260 D CB -0.214 40.107 40.800 -0.799 0.000 0.948 260 D HN 0.405 nan 8.370 nan 0.000 0.460 261 I N 1.010 121.454 120.570 -0.209 0.000 2.179 261 I HA -0.192 3.978 4.170 0.000 0.000 0.242 261 I C 2.618 178.713 176.117 -0.036 0.000 1.088 261 I CA 1.467 62.702 61.300 -0.110 0.000 1.357 261 I CB -0.612 37.341 38.000 -0.078 0.000 1.051 261 I HN 0.017 nan 8.210 nan 0.000 0.409 262 G N 0.933 109.720 108.800 -0.021 0.000 2.545 262 G HA2 -0.297 3.663 3.960 0.000 0.000 0.217 262 G HA3 -0.297 3.663 3.960 0.000 0.000 0.217 262 G C 1.685 176.610 174.900 0.042 0.000 1.218 262 G CA 1.068 46.178 45.100 0.016 0.000 0.787 262 G HN 0.304 nan 8.290 nan 0.000 0.571 263 K N 0.650 121.082 120.400 0.054 0.000 2.059 263 K HA -0.100 4.220 4.320 0.000 0.000 0.212 263 K C 2.943 179.630 176.600 0.144 0.000 1.050 263 K CA 1.376 57.728 56.287 0.108 0.000 0.927 263 K CB -0.355 32.254 32.500 0.182 0.000 0.714 263 K HN 0.292 nan 8.250 nan 0.000 0.447 264 A N 1.091 124.021 122.820 0.184 0.000 1.902 264 A HA -0.144 4.176 4.320 0.000 0.000 0.217 264 A C 2.121 179.773 177.584 0.113 0.000 1.181 264 A CA 1.399 53.568 52.037 0.220 0.000 0.623 264 A CB -0.601 18.535 19.000 0.226 0.000 0.818 264 A HN 0.162 nan 8.150 nan 0.000 0.443 265 L N -1.054 120.214 121.223 0.075 0.000 2.034 265 L HA -0.056 4.284 4.340 0.000 0.000 0.203 265 L C 3.019 179.926 176.870 0.061 0.000 1.074 265 L CA 0.876 55.750 54.840 0.055 0.000 0.748 265 L CB -0.919 41.162 42.059 0.037 0.000 0.905 265 L HN 0.359 nan 8.230 nan 0.000 0.439 266 A N 0.140 123.000 122.820 0.067 0.000 2.016 266 A HA -0.251 4.069 4.320 0.000 0.000 0.225 266 A C 2.235 179.875 177.584 0.093 0.000 1.230 266 A CA 2.642 54.726 52.037 0.079 0.000 0.678 266 A CB -1.182 17.874 19.000 0.093 0.000 0.826 266 A HN 0.292 nan 8.150 nan 0.000 0.484 267 V N -2.673 117.298 119.914 0.095 0.000 3.052 267 V HA 0.348 4.468 4.120 0.000 0.000 0.254 267 V C 1.886 178.022 176.094 0.069 0.000 1.100 267 V CA 1.475 63.836 62.300 0.102 0.000 1.112 267 V CB 0.038 31.912 31.823 0.086 0.000 0.738 267 V HN 1.044 nan 8.190 nan 0.000 0.469 268 G N -0.802 108.031 108.800 0.055 0.000 3.509 268 G HA2 0.110 4.070 3.960 0.000 0.000 0.220 268 G HA3 0.110 4.070 3.960 0.000 0.000 0.220 268 G C 0.341 175.262 174.900 0.035 0.000 0.951 268 G CA 0.014 45.137 45.100 0.039 0.000 0.844 268 G HN 0.657 nan 8.290 nan 0.000 0.568 269 A N 0.987 123.833 122.820 0.043 0.000 2.440 269 A HA 0.677 4.997 4.320 0.000 0.000 0.251 269 A C 1.445 179.049 177.584 0.033 0.000 1.089 269 A CA 1.060 53.120 52.037 0.040 0.000 0.779 269 A CB 0.646 19.677 19.000 0.051 0.000 1.022 269 A HN 0.651 nan 8.150 nan 0.000 0.492 270 S N 0.539 116.255 115.700 0.027 0.000 2.425 270 S HA 0.077 4.547 4.470 0.000 0.000 0.225 270 S C 0.782 175.392 174.600 0.016 0.000 1.024 270 S CA 0.899 59.112 58.200 0.021 0.000 0.951 270 S CB -0.175 63.036 63.200 0.019 0.000 0.796 270 S HN 1.232 nan 8.310 nan 0.000 0.498 271 S N -0.067 115.643 115.700 0.017 0.000 2.536 271 S HA 0.647 5.117 4.470 0.000 0.000 0.271 271 S C -1.162 173.446 174.600 0.012 0.000 1.134 271 S CA -0.811 57.395 58.200 0.010 0.000 0.897 271 S CB 1.912 65.115 63.200 0.004 0.000 1.094 271 S HN 0.071 nan 8.310 nan 0.000 0.473 272 V N 4.295 124.211 119.914 0.003 0.000 2.495 272 V HA 0.667 4.787 4.120 0.000 0.000 0.298 272 V C -0.496 175.591 176.094 -0.013 0.000 1.031 272 V CA -0.975 61.326 62.300 0.001 0.000 0.871 272 V CB 1.494 33.312 31.823 -0.009 0.000 0.988 272 V HN 1.085 nan 8.190 nan 0.000 0.432 273 M N 8.281 127.877 119.600 -0.007 0.000 2.144 273 M HA 0.562 5.042 4.480 0.000 0.000 0.356 273 M C -0.680 175.603 176.300 -0.027 0.000 1.217 273 M CA -0.505 54.787 55.300 -0.013 0.000 1.087 273 M CB 0.836 33.435 32.600 -0.001 0.000 1.609 273 M HN 0.730 nan 8.290 nan 0.000 0.467 274 I N 2.494 123.041 120.570 -0.038 0.000 2.339 274 I HA 0.638 4.808 4.170 0.000 0.000 0.290 274 I C 0.311 176.401 176.117 -0.045 0.000 0.994 274 I CA -0.629 60.639 61.300 -0.054 0.000 1.191 274 I CB 1.293 39.254 38.000 -0.064 0.000 1.343 274 I HN 0.776 nan 8.210 nan 0.000 0.458 275 G N 3.595 112.366 108.800 -0.047 0.000 2.598 275 G HA2 -0.039 3.921 3.960 0.000 0.000 0.225 275 G HA3 -0.039 3.921 3.960 0.000 0.000 0.225 275 G C 1.135 176.007 174.900 -0.047 0.000 1.631 275 G CA 0.604 45.681 45.100 -0.039 0.000 0.821 275 G HN 0.668 nan 8.290 nan 0.000 0.610 276 S N 0.549 116.219 115.700 -0.051 0.000 2.603 276 S HA 0.100 4.570 4.470 0.000 0.000 0.229 276 S C 1.989 176.550 174.600 -0.064 0.000 0.972 276 S CA 0.436 58.605 58.200 -0.052 0.000 0.935 276 S CB -0.376 62.796 63.200 -0.047 0.000 0.769 276 S HN 0.356 nan 8.310 nan 0.000 0.536 277 I N 0.109 120.633 120.570 -0.076 0.000 3.226 277 I HA 0.116 4.286 4.170 0.000 0.000 0.277 277 I C 1.643 177.715 176.117 -0.076 0.000 1.243 277 I CA 0.608 61.858 61.300 -0.082 0.000 1.459 277 I CB -0.185 37.758 38.000 -0.095 0.000 1.093 277 I HN 0.287 nan 8.210 nan 0.000 0.453 278 L N 0.122 121.303 121.223 -0.070 0.000 2.609 278 L HA 0.307 4.647 4.340 0.000 0.000 0.230 278 L C 2.679 179.506 176.870 -0.073 0.000 1.087 278 L CA 0.335 55.131 54.840 -0.073 0.000 0.874 278 L CB -0.382 41.639 42.059 -0.063 0.000 1.114 278 L HN 0.121 nan 8.230 nan 0.000 0.488 279 A N 1.363 124.148 122.820 -0.059 0.000 1.883 279 A HA -0.321 3.999 4.320 0.000 0.000 0.232 279 A C 1.899 179.455 177.584 -0.047 0.000 1.671 279 A CA 2.455 54.465 52.037 -0.046 0.000 0.748 279 A CB -1.500 17.479 19.000 -0.034 0.000 0.850 279 A HN 0.454 nan 8.150 nan 0.000 0.488 280 G N -0.661 108.100 108.800 -0.065 0.000 3.814 280 G HA2 0.424 4.384 3.960 0.000 0.000 0.293 280 G HA3 0.424 4.384 3.960 0.000 0.000 0.293 280 G C 0.382 175.159 174.900 -0.205 0.000 1.243 280 G CA 0.661 45.720 45.100 -0.070 0.000 1.053 280 G HN 0.816 nan 8.290 nan 0.000 0.562 281 T N -3.214 111.222 114.554 -0.196 0.000 2.918 281 T HA 0.331 4.681 4.350 0.000 0.000 0.283 281 T C 1.031 175.632 174.700 -0.165 0.000 1.001 281 T CA -0.504 61.426 62.100 -0.282 0.000 1.041 281 T CB 2.565 71.321 68.868 -0.186 0.000 1.028 281 T HN 0.163 nan 8.240 nan 0.000 0.511 282 E N 0.322 120.437 120.200 -0.142 0.000 2.209 282 E HA -0.196 4.154 4.350 0.000 0.000 0.196 282 E C 1.198 177.818 176.600 0.033 0.000 0.993 282 E CA 1.256 57.692 56.400 0.061 0.000 0.819 282 E CB -0.011 29.769 29.700 0.132 0.000 0.745 282 E HN 0.758 nan 8.360 nan 0.000 0.477 283 E N 0.139 120.329 120.200 -0.018 0.000 2.476 283 E HA 0.012 4.362 4.350 0.000 0.000 0.191 283 E C -0.156 176.417 176.600 -0.044 0.000 1.064 283 E CA 0.091 56.470 56.400 -0.035 0.000 0.866 283 E CB 0.635 30.302 29.700 -0.054 0.000 0.952 283 E HN 0.158 nan 8.360 nan 0.000 0.492 284 S N -1.068 114.618 115.700 -0.023 0.000 2.690 284 S HA 0.340 4.810 4.470 0.000 0.000 0.291 284 S C -1.815 172.797 174.600 0.019 0.000 1.138 284 S CA -1.555 56.639 58.200 -0.010 0.000 1.013 284 S CB 1.514 64.703 63.200 -0.019 0.000 1.053 284 S HN -0.278 nan 8.310 nan 0.000 0.539 285 P HA -0.144 nan 4.420 nan 0.000 0.226 285 P C 1.059 178.394 177.300 0.059 0.000 1.154 285 P CA 2.069 65.202 63.100 0.056 0.000 0.918 285 P CB -0.744 30.985 31.700 0.047 0.000 0.790 286 G N -1.343 107.491 108.800 0.057 0.000 2.647 286 G HA2 0.388 4.348 3.960 0.000 0.000 0.271 286 G HA3 0.388 4.348 3.960 0.000 0.000 0.271 286 G C -0.152 174.792 174.900 0.074 0.000 1.300 286 G CA 0.250 45.390 45.100 0.067 0.000 0.997 286 G HN 0.414 nan 8.290 nan 0.000 0.533 287 E N -0.570 119.672 120.200 0.070 0.000 2.227 287 E HA 0.560 4.910 4.350 0.000 0.000 0.268 287 E C -0.315 176.322 176.600 0.060 0.000 0.907 287 E CA -0.922 55.515 56.400 0.062 0.000 0.786 287 E CB 1.106 30.834 29.700 0.046 0.000 1.191 287 E HN 0.555 nan 8.360 nan 0.000 0.411 288 K N 1.376 121.797 120.400 0.036 0.000 2.249 288 K HA 0.440 4.760 4.320 0.000 0.000 0.280 288 K C -0.425 176.163 176.600 -0.020 0.000 1.033 288 K CA -0.029 56.248 56.287 -0.017 0.000 0.946 288 K CB 0.624 33.059 32.500 -0.108 0.000 1.005 288 K HN 0.778 nan 8.250 nan 0.000 0.469 289 E N -0.063 120.130 120.200 -0.011 0.000 2.354 289 E HA 0.404 4.754 4.350 0.000 0.000 0.283 289 E C -1.262 175.359 176.600 0.034 0.000 0.938 289 E CA -0.965 55.440 56.400 0.008 0.000 0.777 289 E CB 0.799 30.515 29.700 0.028 0.000 1.222 289 E HN 0.306 nan 8.360 nan 0.000 0.423 290 L N 3.070 124.304 121.223 0.017 0.000 2.275 290 L HA 0.806 5.146 4.340 0.000 0.000 0.288 290 L C 0.219 177.131 176.870 0.070 0.000 1.046 290 L CA -0.848 54.016 54.840 0.039 0.000 0.805 290 L CB 0.292 42.349 42.059 -0.004 0.000 1.193 290 L HN 0.701 nan 8.230 nan 0.000 0.426 291 I N 1.972 122.624 120.570 0.135 0.000 2.476 291 I HA 0.735 4.905 4.170 0.000 0.000 0.281 291 I C 0.617 176.816 176.117 0.137 0.000 1.040 291 I CA -0.776 60.588 61.300 0.106 0.000 1.094 291 I CB 1.311 39.345 38.000 0.057 0.000 1.219 291 I HN 1.300 nan 8.210 nan 0.000 0.450 292 G N 3.557 112.404 108.800 0.079 0.000 2.505 292 G HA2 0.104 4.064 3.960 0.000 0.000 0.191 292 G HA3 0.104 4.064 3.960 0.000 0.000 0.191 292 G C 0.401 175.347 174.900 0.077 0.000 0.542 292 G CA 1.005 46.147 45.100 0.070 0.000 0.917 292 G HN 1.813 nan 8.290 nan 0.000 0.336 293 D N -0.812 119.612 120.400 0.041 0.000 4.356 293 D HA -0.151 4.489 4.640 0.000 0.000 0.223 293 D C 2.044 178.344 176.300 -0.000 0.000 1.133 293 D CA 3.284 57.296 54.000 0.020 0.000 2.270 293 D CB -1.849 38.965 40.800 0.022 0.000 1.185 293 D HN 2.606 nan 8.370 nan 0.000 0.408 294 T N -2.016 112.536 114.554 -0.003 0.000 2.907 294 T HA 0.589 4.939 4.350 0.000 0.000 0.284 294 T C 0.155 174.749 174.700 -0.176 0.000 1.004 294 T CA -0.106 61.919 62.100 -0.125 0.000 1.063 294 T CB 1.909 70.635 68.868 -0.236 0.000 0.992 294 T HN 1.163 nan 8.240 nan 0.000 0.483 295 V N 3.440 123.213 119.914 -0.235 0.000 2.509 295 V HA 0.448 4.569 4.120 0.000 0.000 0.284 295 V C -0.808 175.141 176.094 -0.243 0.000 1.047 295 V CA -0.558 61.636 62.300 -0.177 0.000 0.952 295 V CB 0.140 31.810 31.823 -0.254 0.000 0.988 295 V HN 0.893 nan 8.190 nan 0.000 0.469 296 Y N 2.454 122.767 120.300 0.022 0.000 2.693 296 Y HA 0.637 5.187 4.550 0.000 0.000 0.331 296 Y C 0.328 176.274 175.900 0.076 0.000 1.092 296 Y CA -1.004 57.135 58.100 0.065 0.000 1.131 296 Y CB 1.726 40.208 38.460 0.037 0.000 1.318 296 Y HN 0.410 nan 8.280 nan 0.000 0.510 335 V N 0.943 120.954 119.914 0.161 0.000 3.147 335 V HA 0.761 4.881 4.120 0.000 0.000 0.299 335 V C -1.021 175.227 176.094 0.257 0.000 1.302 335 V CA -0.002 62.411 62.300 0.188 0.000 1.015 335 V CB 1.711 33.586 31.823 0.086 0.000 1.086 335 V HN 0.990 nan 8.190 nan 0.000 0.437 336 K N 3.677 124.184 120.400 0.178 0.000 2.448 336 K HA 0.367 4.687 4.320 0.000 0.000 0.278 336 K C -0.569 176.039 176.600 0.012 0.000 1.009 336 K CA 0.443 56.710 56.287 -0.034 0.000 0.995 336 K CB -0.019 32.423 32.500 -0.096 0.000 0.917 336 K HN 1.130 nan 8.250 nan 0.000 0.481 337 Y N 1.200 121.414 120.300 -0.144 0.000 2.480 337 Y HA 0.185 4.735 4.550 0.000 0.000 0.338 337 Y C 1.184 177.041 175.900 -0.071 0.000 1.220 337 Y CA 0.646 58.697 58.100 -0.081 0.000 1.430 337 Y CB 1.197 39.605 38.460 -0.086 0.000 1.311 337 Y HN 0.766 nan 8.280 nan 0.000 0.575 338 K N 3.183 123.192 120.400 -0.650 0.000 2.412 338 K HA 0.358 4.678 4.320 0.000 0.000 0.202 338 K C 0.467 176.758 176.600 -0.515 0.000 1.102 338 K CA 0.418 56.442 56.287 -0.439 0.000 1.027 338 K CB 0.743 33.081 32.500 -0.270 0.000 0.931 338 K HN 1.030 nan 8.250 nan 0.000 0.557 339 G N 1.059 109.239 108.800 -1.034 0.000 2.545 339 G HA2 -0.219 3.741 3.960 0.000 0.000 0.216 339 G HA3 -0.219 3.741 3.960 0.000 0.000 0.216 339 G C -0.455 174.295 174.900 -0.249 0.000 1.314 339 G CA -0.431 44.414 45.100 -0.424 0.000 0.906 339 G HN 0.268 nan 8.290 nan 0.000 0.563 340 E N -0.761 119.390 120.200 -0.081 0.000 2.415 340 E HA 0.514 4.864 4.350 0.000 0.000 0.262 340 E C 1.587 178.141 176.600 -0.077 0.000 1.038 340 E CA 1.237 57.606 56.400 -0.052 0.000 0.921 340 E CB 0.285 29.979 29.700 -0.010 0.000 0.950 340 E HN 1.863 nan 8.360 nan 0.000 0.438 341 M N -0.430 119.130 119.600 -0.067 0.000 2.476 341 M HA 0.226 4.706 4.480 0.000 0.000 0.262 341 M C 1.611 177.880 176.300 -0.052 0.000 1.111 341 M CA 1.402 56.659 55.300 -0.071 0.000 1.127 341 M CB 0.243 32.799 32.600 -0.073 0.000 1.376 341 M HN 0.657 nan 8.290 nan 0.000 0.465 342 E N 1.268 121.445 120.200 -0.038 0.000 2.130 342 E HA -0.153 4.197 4.350 0.000 0.000 0.196 342 E C 2.131 178.716 176.600 -0.025 0.000 0.998 342 E CA 1.392 57.776 56.400 -0.026 0.000 0.806 342 E CB -0.412 29.281 29.700 -0.012 0.000 0.738 342 E HN 0.790 nan 8.360 nan 0.000 0.459 343 G N 0.201 108.984 108.800 -0.028 0.000 2.421 343 G HA2 -0.177 3.784 3.960 0.000 0.000 0.217 343 G HA3 -0.177 3.784 3.960 0.000 0.000 0.217 343 G C 1.628 176.509 174.900 -0.032 0.000 1.143 343 G CA 0.466 45.551 45.100 -0.026 0.000 0.784 343 G HN 0.135 nan 8.290 nan 0.000 0.541 344 V N 0.461 120.349 119.914 -0.044 0.000 2.667 344 V HA -0.089 4.031 4.120 0.000 0.000 0.252 344 V C 2.753 178.823 176.094 -0.040 0.000 1.065 344 V CA 1.213 63.484 62.300 -0.047 0.000 1.083 344 V CB 0.181 31.966 31.823 -0.064 0.000 0.692 344 V HN 0.260 nan 8.190 nan 0.000 0.468 345 V N -1.268 118.624 119.914 -0.037 0.000 2.575 345 V HA -0.078 4.042 4.120 0.000 0.000 0.242 345 V C 2.609 178.689 176.094 -0.023 0.000 1.045 345 V CA 2.109 64.390 62.300 -0.033 0.000 1.065 345 V CB -1.098 30.704 31.823 -0.035 0.000 0.717 345 V HN 0.611 nan 8.190 nan 0.000 0.467 346 Y N -0.060 120.229 120.300 -0.019 0.000 2.128 346 Y HA -0.310 4.240 4.550 0.000 0.000 0.284 346 Y C 2.591 178.486 175.900 -0.009 0.000 1.154 346 Y CA 2.412 60.505 58.100 -0.011 0.000 1.149 346 Y CB -0.879 37.576 38.460 -0.008 0.000 0.976 346 Y HN 0.329 nan 8.280 nan 0.000 0.505 347 Q N 0.351 120.145 119.800 -0.010 0.000 2.096 347 Q HA -0.193 4.147 4.340 0.000 0.000 0.204 347 Q C 2.268 178.265 176.000 -0.005 0.000 0.982 347 Q CA 1.933 57.733 55.803 -0.005 0.000 0.850 347 Q CB -0.512 28.222 28.738 -0.006 0.000 0.901 347 Q HN 0.812 nan 8.270 nan 0.000 0.422 348 L N -0.184 121.031 121.223 -0.013 0.000 2.201 348 L HA -0.134 4.206 4.340 0.000 0.000 0.212 348 L C 2.496 179.358 176.870 -0.013 0.000 1.105 348 L CA 0.400 55.229 54.840 -0.017 0.000 0.775 348 L CB -0.269 41.772 42.059 -0.031 0.000 0.913 348 L HN 0.062 nan 8.230 nan 0.000 0.440 349 V N 0.091 119.998 119.914 -0.011 0.000 2.323 349 V HA -0.152 3.968 4.120 0.000 0.000 0.244 349 V C 2.528 178.622 176.094 -0.000 0.000 1.041 349 V CA 1.968 64.263 62.300 -0.008 0.000 1.025 349 V CB -0.680 31.138 31.823 -0.009 0.000 0.656 349 V HN 0.539 nan 8.190 nan 0.000 0.451 350 G N -0.525 108.276 108.800 0.002 0.000 2.470 350 G HA2 -0.121 3.839 3.960 0.000 0.000 0.220 350 G HA3 -0.121 3.839 3.960 0.000 0.000 0.220 350 G C 1.505 176.417 174.900 0.020 0.000 1.121 350 G CA 0.882 45.988 45.100 0.009 0.000 0.766 350 G HN 0.595 nan 8.290 nan 0.000 0.553 351 G N 0.498 109.308 108.800 0.017 0.000 2.408 351 G HA2 -0.046 3.914 3.960 0.000 0.000 0.215 351 G HA3 -0.046 3.914 3.960 0.000 0.000 0.215 351 G C 1.678 176.597 174.900 0.031 0.000 1.156 351 G CA 0.252 45.367 45.100 0.025 0.000 0.793 351 G HN 0.396 nan 8.290 nan 0.000 0.535 352 L N -0.109 121.125 121.223 0.018 0.000 2.156 352 L HA 0.020 4.360 4.340 0.000 0.000 0.208 352 L C 3.174 180.061 176.870 0.030 0.000 1.095 352 L CA 0.400 55.253 54.840 0.021 0.000 0.770 352 L CB -0.148 41.916 42.059 0.008 0.000 0.914 352 L HN 0.106 nan 8.230 nan 0.000 0.439 353 R N -0.744 119.769 120.500 0.023 0.000 2.097 353 R HA -0.181 4.159 4.340 0.000 0.000 0.236 353 R C 2.388 178.708 176.300 0.032 0.000 1.135 353 R CA 1.792 57.903 56.100 0.018 0.000 0.934 353 R CB -0.992 29.314 30.300 0.010 0.000 0.846 353 R HN 0.238 nan 8.270 nan 0.000 0.431 354 S N 0.198 115.934 115.700 0.060 0.000 2.355 354 S HA -0.141 4.329 4.470 0.000 0.000 0.222 354 S C 2.170 176.906 174.600 0.226 0.000 1.031 354 S CA 1.254 59.523 58.200 0.115 0.000 0.993 354 S CB -0.432 62.862 63.200 0.156 0.000 0.859 354 S HN 0.543 nan 8.310 nan 0.000 0.453 355 C N 1.662 121.067 119.300 0.176 0.000 2.413 355 C HA -0.075 4.386 4.460 0.000 0.000 0.276 355 C C 2.571 177.654 174.990 0.156 0.000 1.236 355 C CA 1.284 60.403 59.018 0.168 0.000 1.735 355 C CB -1.363 26.424 27.740 0.078 0.000 2.031 355 C HN 0.619 nan 8.230 nan 0.000 0.474 356 M N 0.761 120.417 119.600 0.092 0.000 2.229 356 M HA 0.021 4.501 4.480 0.000 0.000 0.264 356 M C 2.322 178.648 176.300 0.044 0.000 1.063 356 M CA 1.676 57.012 55.300 0.060 0.000 1.114 356 M CB -0.717 31.901 32.600 0.030 0.000 1.387 356 M HN 0.680 nan 8.290 nan 0.000 0.420 357 G N -0.525 108.293 108.800 0.030 0.000 2.446 357 G HA2 -0.233 3.727 3.960 0.000 0.000 0.217 357 G HA3 -0.233 3.727 3.960 0.000 0.000 0.217 357 G C 1.162 176.016 174.900 -0.077 0.000 1.168 357 G CA 0.847 45.913 45.100 -0.057 0.000 0.771 357 G HN 0.379 nan 8.290 nan 0.000 0.551 358 Y N -0.255 120.043 120.300 -0.004 0.000 2.200 358 Y HA 0.090 4.640 4.550 0.000 0.000 0.290 358 Y C 2.257 178.162 175.900 0.009 0.000 1.137 358 Y CA 0.492 58.595 58.100 0.005 0.000 1.163 358 Y CB -0.052 38.415 38.460 0.013 0.000 0.988 358 Y HN 0.056 nan 8.280 nan 0.000 0.518 359 L N -0.178 121.152 121.223 0.178 0.000 2.645 359 L HA 0.219 4.560 4.340 0.000 0.000 0.234 359 L C 1.282 178.182 176.870 0.050 0.000 1.165 359 L CA 0.323 55.226 54.840 0.106 0.000 0.944 359 L CB -0.846 41.270 42.059 0.095 0.000 1.149 359 L HN 0.231 nan 8.230 nan 0.000 0.446 360 G N 0.408 109.219 108.800 0.017 0.000 2.293 360 G HA2 -0.224 3.736 3.960 0.000 0.000 0.271 360 G HA3 -0.224 3.736 3.960 0.000 0.000 0.271 360 G C 0.396 175.272 174.900 -0.040 0.000 0.857 360 G CA 0.780 45.852 45.100 -0.047 0.000 1.221 360 G HN 0.641 nan 8.290 nan 0.000 0.445 361 S N -0.371 115.319 115.700 -0.017 0.000 2.498 361 S HA 0.890 5.360 4.470 0.000 0.000 0.317 361 S C 1.168 175.757 174.600 -0.019 0.000 1.090 361 S CA 0.302 58.494 58.200 -0.013 0.000 1.089 361 S CB 1.592 64.797 63.200 0.008 0.000 0.997 361 S HN 1.640 nan 8.310 nan 0.000 0.470 362 A N 2.107 124.911 122.820 -0.026 0.000 1.969 362 A HA 0.341 4.661 4.320 0.000 0.000 0.218 362 A C 1.568 179.145 177.584 -0.012 0.000 1.169 362 A CA 1.853 53.876 52.037 -0.024 0.000 0.635 362 A CB -0.482 18.502 19.000 -0.027 0.000 0.810 362 A HN 1.587 nan 8.150 nan 0.000 0.445 363 S N -2.666 113.030 115.700 -0.006 0.000 2.811 363 S HA 0.626 5.097 4.470 0.000 0.000 0.311 363 S C 0.792 175.395 174.600 0.006 0.000 1.152 363 S CA -0.307 57.893 58.200 -0.001 0.000 0.864 363 S CB 0.510 63.709 63.200 -0.001 0.000 1.226 363 S HN 0.105 nan 8.310 nan 0.000 0.541 364 I N 0.858 121.432 120.570 0.008 0.000 2.333 364 I HA 0.066 4.236 4.170 0.000 0.000 0.246 364 I C 3.193 179.318 176.117 0.014 0.000 1.106 364 I CA 1.580 62.888 61.300 0.013 0.000 1.411 364 I CB -1.026 36.981 38.000 0.012 0.000 1.082 364 I HN 0.949 nan 8.210 nan 0.000 0.420 365 E N 1.133 121.339 120.200 0.010 0.000 2.150 365 E HA -0.280 4.070 4.350 0.000 0.000 0.193 365 E C 1.910 178.515 176.600 0.008 0.000 0.985 365 E CA 1.418 57.823 56.400 0.008 0.000 0.814 365 E CB -0.707 28.996 29.700 0.006 0.000 0.752 365 E HN 0.648 nan 8.360 nan 0.000 0.466 366 E N -0.584 119.621 120.200 0.007 0.000 2.038 366 E HA -0.180 4.170 4.350 0.000 0.000 0.195 366 E C 2.095 178.703 176.600 0.013 0.000 1.000 366 E CA 1.430 57.834 56.400 0.007 0.000 0.803 366 E CB -0.224 29.477 29.700 0.001 0.000 0.750 366 E HN 0.392 nan 8.360 nan 0.000 0.448 367 L N 0.358 121.592 121.223 0.018 0.000 2.042 367 L HA -0.151 4.189 4.340 0.000 0.000 0.210 367 L C 2.538 179.427 176.870 0.031 0.000 1.076 367 L CA 2.702 57.558 54.840 0.028 0.000 0.749 367 L CB -1.244 40.835 42.059 0.033 0.000 0.893 367 L HN 0.532 nan 8.230 nan 0.000 0.432 368 W N -1.181 120.134 121.300 0.026 0.000 2.848 368 W HA 0.158 4.818 4.660 0.000 0.000 0.241 368 W C 2.282 178.811 176.519 0.017 0.000 1.289 368 W CA 1.192 58.552 57.345 0.025 0.000 1.396 368 W CB -1.390 28.081 29.460 0.019 0.000 1.138 368 W HN 0.349 nan 8.180 nan 0.000 0.677 369 K N 0.834 121.244 120.400 0.016 0.000 2.387 369 K HA 0.161 4.481 4.320 0.000 0.000 0.197 369 K C 1.312 177.921 176.600 0.015 0.000 1.127 369 K CA 1.131 57.425 56.287 0.011 0.000 0.950 369 K CB -0.308 32.197 32.500 0.008 0.000 1.017 369 K HN 0.574 nan 8.250 nan 0.000 0.519 370 K N 0.370 120.784 120.400 0.022 0.000 3.205 370 K HA 0.474 4.794 4.320 0.000 0.000 0.202 370 K C -0.661 175.960 176.600 0.035 0.000 1.160 370 K CA -0.381 55.922 56.287 0.027 0.000 0.995 370 K CB 0.847 33.367 32.500 0.033 0.000 1.041 370 K HN -0.021 nan 8.250 nan 0.000 0.507 371 S N 0.804 116.524 115.700 0.034 0.000 2.640 371 S HA 0.364 4.834 4.470 0.000 0.000 0.320 371 S C -0.947 173.671 174.600 0.030 0.000 1.097 371 S CA -0.561 57.670 58.200 0.052 0.000 1.092 371 S CB 1.297 64.544 63.200 0.078 0.000 0.988 371 S HN 0.389 nan 8.310 nan 0.000 0.470 372 S N 3.260 118.975 115.700 0.025 0.000 2.509 372 S HA 0.734 5.204 4.470 0.000 0.000 0.297 372 S C -1.011 173.617 174.600 0.046 0.000 1.118 372 S CA -0.643 57.535 58.200 -0.038 0.000 1.074 372 S CB 0.756 63.939 63.200 -0.029 0.000 1.038 372 S HN 0.706 nan 8.310 nan 0.000 0.498 373 Y N -0.377 119.931 120.300 0.014 0.000 2.581 373 Y HA 0.830 5.380 4.550 0.000 0.000 0.345 373 Y C -0.775 175.129 175.900 0.007 0.000 1.036 373 Y CA -1.537 56.570 58.100 0.012 0.000 1.042 373 Y CB 0.711 39.180 38.460 0.015 0.000 1.289 373 Y HN 0.447 nan 8.280 nan 0.000 0.471 374 V N -1.097 118.976 119.914 0.265 0.000 2.815 374 V HA 0.596 4.716 4.120 0.000 0.000 0.314 374 V C -0.588 175.621 176.094 0.192 0.000 1.064 374 V CA -1.193 61.210 62.300 0.171 0.000 0.952 374 V CB 1.739 33.609 31.823 0.079 0.000 1.020 374 V HN 0.920 nan 8.190 nan 0.000 0.439 375 E N 3.030 123.313 120.200 0.138 0.000 2.313 375 E HA 0.523 4.873 4.350 0.000 0.000 0.272 375 E C -1.017 175.614 176.600 0.051 0.000 1.038 375 E CA -0.639 55.816 56.400 0.092 0.000 0.863 375 E CB 1.616 31.364 29.700 0.080 0.000 1.060 375 E HN 0.513 nan 8.360 nan 0.000 0.402 376 I N 1.450 122.040 120.570 0.034 0.000 2.603 376 I HA 0.232 4.402 4.170 0.000 0.000 0.300 376 I C 0.502 176.629 176.117 0.017 0.000 1.017 376 I CA -0.773 60.540 61.300 0.021 0.000 1.098 376 I CB 1.532 39.541 38.000 0.016 0.000 1.279 376 I HN 0.530 nan 8.210 nan 0.000 0.437 377 T N -0.904 113.658 114.554 0.013 0.000 2.943 377 T HA 0.171 4.521 4.350 0.000 0.000 0.284 377 T C 0.978 175.684 174.700 0.009 0.000 1.015 377 T CA -0.490 61.616 62.100 0.010 0.000 1.042 377 T CB 1.553 70.427 68.868 0.009 0.000 1.055 377 T HN 0.678 nan 8.240 nan 0.000 0.500 378 T N 0.571 115.131 114.554 0.009 0.000 3.118 378 T HA -0.005 4.345 4.350 0.000 0.000 0.269 378 T C 0.791 175.496 174.700 0.007 0.000 1.166 378 T CA 0.869 62.974 62.100 0.009 0.000 1.073 378 T CB -0.691 68.183 68.868 0.010 0.000 0.884 378 T HN 0.652 nan 8.240 nan 0.000 0.550 379 S N 0.000 115.703 115.700 0.006 0.000 2.498 379 S HA 0.000 4.470 4.470 0.000 0.000 0.327 379 S CA 0.000 58.202 58.200 0.004 0.000 1.107 379 S CB 0.000 63.202 63.200 0.004 0.000 0.593 379 S HN 0.000 nan 8.310 nan 0.000 0.517