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 3khj_1_G DATA FIRST_RESID 3 DATA SEQUENCE TKNIGKGLTF EDILLVPNYS EVLPREVSLE TKLTKNVSLK IPLISSAMDT DATA SEQUENCE VTEHLMAVGM ARLGGIGIIH KNMDMESQVN EVLKVKNSGG XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXLRVGAAIG VNEIERAKLL DATA SEQUENCE VEAGVDVIVL DSAHGHSLNI IRTLKEIKSK MNIDVIVGNV VTEEATKELI DATA SEQUENCE ENGADGIKVG IGPGXXXTTR IVAGVGVPQI TAIEKCSSVA SKFGIPIIAD DATA SEQUENCE GGIRYSGDIG KALAVGASSV MIGSILAGTE ESPGEKELIG DTVYKYYXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXE GRVKYKGEME 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 0.000 174.700 174.700 0.001 0.000 1.109 3 T CA 0.000 62.100 62.100 0.000 0.000 1.349 3 T CB 0.000 68.868 68.868 0.001 0.000 0.612 4 K N 1.820 122.220 120.400 0.000 0.000 2.283 4 K HA 0.080 4.399 4.320 -0.003 0.000 0.202 4 K C 0.867 177.467 176.600 -0.000 0.000 1.048 4 K CA 0.469 56.757 56.287 0.000 0.000 0.948 4 K CB -0.011 32.489 32.500 -0.001 0.000 0.742 4 K HN 0.375 nan 8.250 nan 0.000 0.458 5 N N 1.909 120.609 118.700 -0.001 0.000 2.405 5 N HA 0.002 4.740 4.740 -0.003 0.000 0.260 5 N C 0.562 176.072 175.510 -0.001 0.000 1.152 5 N CA -0.170 52.879 53.050 -0.001 0.000 0.948 5 N CB 0.474 38.960 38.487 -0.002 0.000 1.111 5 N HN 0.137 nan 8.380 nan 0.000 0.485 6 I N 1.143 121.713 120.570 -0.001 0.000 3.806 6 I HA 0.426 4.594 4.170 -0.003 0.000 0.321 6 I C 0.783 176.898 176.117 -0.003 0.000 1.315 6 I CA -0.289 61.010 61.300 -0.001 0.000 1.148 6 I CB -0.264 37.736 38.000 -0.001 0.000 1.028 6 I HN 0.576 nan 8.210 nan 0.000 0.415 7 G N 1.630 110.429 108.800 -0.002 0.000 2.362 7 G HA2 -0.104 3.854 3.960 -0.003 0.000 0.517 7 G HA3 -0.104 3.854 3.960 -0.003 0.000 0.517 7 G C -1.255 173.643 174.900 -0.003 0.000 1.256 7 G CA -0.711 44.388 45.100 -0.002 0.000 1.027 7 G HN 0.378 nan 8.290 nan 0.000 0.491 8 K N 0.217 120.617 120.400 -0.001 0.000 2.183 8 K HA 0.643 4.961 4.320 -0.003 0.000 0.274 8 K C 0.621 177.216 176.600 -0.008 0.000 1.009 8 K CA 0.479 56.764 56.287 -0.003 0.000 0.888 8 K CB 1.077 33.579 32.500 0.004 0.000 1.078 8 K HN 1.211 nan 8.250 nan 0.000 0.459 9 G N 3.330 112.119 108.800 -0.019 0.000 2.367 9 G HA2 0.551 4.509 3.960 -0.003 0.000 0.314 9 G HA3 0.551 4.509 3.960 -0.003 0.000 0.314 9 G C -1.516 173.355 174.900 -0.050 0.000 1.130 9 G CA -0.507 44.571 45.100 -0.036 0.000 0.864 9 G HN 0.403 nan 8.290 nan 0.000 0.486 10 L N 1.594 122.769 121.223 -0.080 0.000 2.362 10 L HA 0.542 4.881 4.340 -0.003 0.000 0.275 10 L C 1.043 177.804 176.870 -0.182 0.000 0.998 10 L CA -0.669 54.104 54.840 -0.111 0.000 0.820 10 L CB 1.738 43.724 42.059 -0.121 0.000 1.270 10 L HN 0.794 nan 8.230 nan 0.000 0.415 11 T N -1.464 112.993 114.554 -0.162 0.000 2.888 11 T HA 0.412 4.761 4.350 -0.003 0.000 0.283 11 T C 1.377 175.943 174.700 -0.223 0.000 1.013 11 T CA -0.205 61.762 62.100 -0.221 0.000 0.938 11 T CB 0.336 69.150 68.868 -0.091 0.000 1.298 11 T HN 0.262 nan 8.240 nan 0.000 0.580 12 F N 0.606 120.527 119.950 -0.050 0.000 2.102 12 F HA 0.024 4.549 4.527 -0.003 0.000 0.298 12 F C 2.680 178.457 175.800 -0.038 0.000 1.105 12 F CA 1.183 59.155 58.000 -0.047 0.000 1.239 12 F CB -0.348 38.645 39.000 -0.011 0.000 0.991 12 F HN 0.508 nan 8.300 nan 0.000 0.474 13 E N -0.007 120.296 120.200 0.171 0.000 2.418 13 E HA -0.134 4.214 4.350 -0.003 0.000 0.197 13 E C 1.393 178.016 176.600 0.037 0.000 1.026 13 E CA 0.659 57.117 56.400 0.096 0.000 0.862 13 E CB -0.338 29.416 29.700 0.091 0.000 0.799 13 E HN 0.269 nan 8.360 nan 0.000 0.518 14 D N -0.202 120.200 120.400 0.003 0.000 2.234 14 D HA -0.037 4.602 4.640 -0.003 0.000 0.205 14 D C 0.862 177.145 176.300 -0.028 0.000 0.962 14 D CA 0.572 54.559 54.000 -0.022 0.000 0.855 14 D CB 0.203 40.972 40.800 -0.051 0.000 0.951 14 D HN 0.241 nan 8.370 nan 0.000 0.500 15 I N -1.882 118.653 120.570 -0.058 0.000 3.002 15 I HA 0.511 4.679 4.170 -0.003 0.000 0.310 15 I C -1.334 174.778 176.117 -0.009 0.000 1.087 15 I CA -1.024 60.240 61.300 -0.060 0.000 1.017 15 I CB 1.874 39.688 38.000 -0.310 0.000 1.226 15 I HN -0.280 nan 8.210 nan 0.000 0.443 16 L N 3.526 124.774 121.223 0.043 0.000 2.431 16 L HA 0.496 4.835 4.340 -0.003 0.000 0.266 16 L C -0.611 176.311 176.870 0.088 0.000 0.978 16 L CA -0.666 54.197 54.840 0.039 0.000 0.822 16 L CB 2.445 44.511 42.059 0.012 0.000 1.310 16 L HN 0.513 nan 8.230 nan 0.000 0.409 17 L N 3.220 124.482 121.223 0.065 0.000 2.416 17 L HA 0.289 4.628 4.340 -0.003 0.000 0.272 17 L C -0.291 176.611 176.870 0.053 0.000 1.161 17 L CA -0.494 54.404 54.840 0.096 0.000 0.845 17 L CB 1.080 43.188 42.059 0.082 0.000 1.119 17 L HN 0.265 nan 8.230 nan 0.000 0.464 18 V N 4.458 124.418 119.914 0.077 0.000 2.407 18 V HA 0.262 4.380 4.120 -0.003 0.000 0.278 18 V C -1.974 174.160 176.094 0.067 0.000 1.037 18 V CA -1.711 60.621 62.300 0.053 0.000 0.900 18 V CB 1.075 32.928 31.823 0.049 0.000 0.983 18 V HN 0.623 nan 8.190 nan 0.000 0.459 19 P HA 0.241 nan 4.420 nan 0.000 0.271 19 P C -0.695 176.670 177.300 0.110 0.000 1.218 19 P CA -0.153 63.023 63.100 0.127 0.000 0.780 19 P CB 0.601 32.412 31.700 0.185 0.000 0.901 20 N N 0.531 119.298 118.700 0.111 0.000 2.619 20 N HA 0.170 4.908 4.740 -0.003 0.000 0.294 20 N C -0.831 174.755 175.510 0.126 0.000 1.279 20 N CA -0.603 52.515 53.050 0.113 0.000 0.867 20 N CB 0.185 38.733 38.487 0.102 0.000 1.329 20 N HN 0.365 nan 8.380 nan 0.000 0.557 21 Y N 1.014 121.332 120.300 0.028 0.000 2.745 21 Y HA 0.032 4.582 4.550 -0.000 0.000 0.335 21 Y C 0.359 176.266 175.900 0.012 0.000 1.212 21 Y CA 0.329 58.440 58.100 0.017 0.000 1.535 21 Y CB -0.016 38.451 38.460 0.011 0.000 1.220 21 Y HN 0.287 nan 8.280 nan 0.000 0.531 22 S N 4.494 119.902 115.700 -0.488 0.000 2.525 22 S HA 0.373 4.842 4.470 -0.003 0.000 0.290 22 S C 0.344 174.579 174.600 -0.608 0.000 1.152 22 S CA -0.488 57.460 58.200 -0.420 0.000 1.072 22 S CB 1.066 64.127 63.200 -0.232 0.000 1.027 22 S HN 0.906 nan 8.310 nan 0.000 0.500 23 E N 1.278 121.249 120.200 -0.382 0.000 2.444 23 E HA 0.137 4.485 4.350 -0.003 0.000 0.209 23 E C -0.108 176.397 176.600 -0.159 0.000 0.806 23 E CA 0.107 56.343 56.400 -0.272 0.000 1.240 23 E CB 0.840 30.428 29.700 -0.187 0.000 1.238 23 E HN 0.641 nan 8.360 nan 0.000 0.591 24 V N 1.079 120.911 119.914 -0.136 0.000 2.649 24 V HA 0.252 4.370 4.120 -0.003 0.000 0.292 24 V C 0.138 176.168 176.094 -0.107 0.000 1.055 24 V CA -0.816 61.424 62.300 -0.100 0.000 1.023 24 V CB 0.966 32.742 31.823 -0.078 0.000 0.992 24 V HN -0.013 nan 8.190 nan 0.000 0.480 25 L N 5.252 126.421 121.223 -0.091 0.000 2.357 25 L HA 0.412 4.751 4.340 -0.003 0.000 0.273 25 L C -1.247 175.573 176.870 -0.085 0.000 1.080 25 L CA -1.802 52.981 54.840 -0.094 0.000 0.803 25 L CB 1.229 43.242 42.059 -0.077 0.000 1.174 25 L HN 0.482 nan 8.230 nan 0.000 0.443 26 P HA -0.121 nan 4.420 nan 0.000 0.218 26 P C 1.500 178.759 177.300 -0.068 0.000 1.148 26 P CA 1.048 64.100 63.100 -0.080 0.000 0.822 26 P CB 0.118 31.763 31.700 -0.091 0.000 0.784 27 R N 0.097 120.559 120.500 -0.063 0.000 2.152 27 R HA -0.075 4.263 4.340 -0.003 0.000 0.232 27 R C 0.732 177.006 176.300 -0.044 0.000 1.117 27 R CA 1.578 57.648 56.100 -0.050 0.000 0.981 27 R CB -0.080 30.196 30.300 -0.040 0.000 0.870 27 R HN 0.159 nan 8.270 nan 0.000 0.451 28 E N 0.225 120.397 120.200 -0.046 0.000 2.580 28 E HA 0.432 4.780 4.350 -0.003 0.000 0.248 28 E C -1.018 175.555 176.600 -0.044 0.000 1.018 28 E CA -0.375 56.001 56.400 -0.040 0.000 0.775 28 E CB 1.082 30.762 29.700 -0.034 0.000 1.378 28 E HN 0.247 nan 8.360 nan 0.000 0.401 29 V N -1.944 117.944 119.914 -0.044 0.000 3.078 29 V HA 0.866 4.985 4.120 -0.003 0.000 0.311 29 V C 0.291 176.358 176.094 -0.044 0.000 1.138 29 V CA -0.787 61.486 62.300 -0.046 0.000 1.007 29 V CB 1.933 33.727 31.823 -0.049 0.000 1.045 29 V HN 0.537 nan 8.190 nan 0.000 0.432 30 S N 1.403 117.075 115.700 -0.048 0.000 2.474 30 S HA 0.524 4.992 4.470 -0.003 0.000 0.276 30 S C 0.363 174.931 174.600 -0.054 0.000 1.227 30 S CA -0.513 57.658 58.200 -0.048 0.000 1.050 30 S CB -0.048 63.121 63.200 -0.052 0.000 0.939 30 S HN 0.708 nan 8.310 nan 0.000 0.490 31 L N 3.824 125.021 121.223 -0.044 0.000 2.667 31 L HA 0.310 4.648 4.340 -0.003 0.000 0.232 31 L C 0.759 177.606 176.870 -0.038 0.000 1.138 31 L CA -0.032 54.783 54.840 -0.041 0.000 0.921 31 L CB 0.012 42.052 42.059 -0.032 0.000 1.180 31 L HN 0.623 nan 8.230 nan 0.000 0.487 32 E N 0.830 121.005 120.200 -0.041 0.000 2.414 32 E HA 0.123 4.471 4.350 -0.003 0.000 0.263 32 E C 0.049 176.621 176.600 -0.046 0.000 1.000 32 E CA 0.476 56.855 56.400 -0.035 0.000 0.914 32 E CB 0.955 30.635 29.700 -0.034 0.000 0.948 32 E HN -0.079 nan 8.360 nan 0.000 0.444 33 T N 1.911 116.450 114.554 -0.024 0.000 2.868 33 T HA 0.243 4.592 4.350 -0.003 0.000 0.306 33 T C -1.348 173.359 174.700 0.012 0.000 1.224 33 T CA -0.909 61.181 62.100 -0.016 0.000 1.012 33 T CB 1.019 69.892 68.868 0.007 0.000 1.221 33 T HN 0.245 nan 8.240 nan 0.000 0.499 34 K N 2.882 123.302 120.400 0.033 0.000 2.276 34 K HA 0.296 4.615 4.320 -0.003 0.000 0.285 34 K C 0.649 177.288 176.600 0.065 0.000 1.062 34 K CA -0.464 55.853 56.287 0.050 0.000 0.918 34 K CB 1.433 33.973 32.500 0.066 0.000 1.055 34 K HN 0.342 nan 8.250 nan 0.000 0.477 35 L N 3.100 124.352 121.223 0.049 0.000 2.095 35 L HA -0.058 4.281 4.340 -0.003 0.000 0.204 35 L C 1.003 177.903 176.870 0.049 0.000 1.080 35 L CA 1.777 56.646 54.840 0.048 0.000 0.759 35 L CB -0.010 42.070 42.059 0.035 0.000 0.914 35 L HN 0.844 nan 8.230 nan 0.000 0.439 36 T N -4.946 109.633 114.554 0.043 0.000 2.633 36 T HA 0.193 4.541 4.350 -0.003 0.000 0.262 36 T C 0.931 175.657 174.700 0.044 0.000 0.920 36 T CA -0.253 61.870 62.100 0.039 0.000 1.062 36 T CB 0.828 69.711 68.868 0.026 0.000 1.390 36 T HN 0.008 nan 8.240 nan 0.000 0.549 37 K N 0.145 120.566 120.400 0.035 0.000 2.147 37 K HA -0.045 4.273 4.320 -0.003 0.000 0.205 37 K C 1.259 177.879 176.600 0.034 0.000 1.049 37 K CA 1.446 57.756 56.287 0.038 0.000 0.936 37 K CB -0.076 32.439 32.500 0.024 0.000 0.722 37 K HN 0.455 nan 8.250 nan 0.000 0.446 38 N N -0.732 117.984 118.700 0.026 0.000 2.594 38 N HA -0.011 4.728 4.740 -0.003 0.000 0.237 38 N C -0.141 175.381 175.510 0.020 0.000 1.057 38 N CA -0.016 53.047 53.050 0.022 0.000 0.883 38 N CB 0.243 38.740 38.487 0.016 0.000 1.538 38 N HN -0.103 nan 8.380 nan 0.000 0.451 39 V N 2.256 122.182 119.914 0.020 0.000 2.775 39 V HA 0.376 4.495 4.120 -0.003 0.000 0.299 39 V C 0.006 176.113 176.094 0.021 0.000 1.062 39 V CA -0.028 62.282 62.300 0.018 0.000 1.063 39 V CB 1.241 33.074 31.823 0.016 0.000 0.994 39 V HN 0.493 nan 8.190 nan 0.000 0.483 40 S N 6.174 121.884 115.700 0.017 0.000 2.627 40 S HA 0.828 5.296 4.470 -0.003 0.000 0.283 40 S C -1.100 173.508 174.600 0.013 0.000 1.127 40 S CA -0.931 57.279 58.200 0.016 0.000 0.863 40 S CB 1.815 65.021 63.200 0.010 0.000 1.121 40 S HN 0.564 nan 8.310 nan 0.000 0.479 41 L N 0.589 121.819 121.223 0.012 0.000 2.333 41 L HA 0.568 4.907 4.340 -0.003 0.000 0.263 41 L C 0.958 177.829 176.870 0.003 0.000 1.014 41 L CA -1.144 53.702 54.840 0.010 0.000 0.820 41 L CB 2.059 44.127 42.059 0.015 0.000 1.352 41 L HN 0.675 nan 8.230 nan 0.000 0.421 42 K N 0.766 121.168 120.400 0.002 0.000 2.137 42 K HA 0.224 4.542 4.320 -0.003 0.000 0.202 42 K C 0.311 176.907 176.600 -0.006 0.000 1.052 42 K CA 0.735 57.020 56.287 -0.003 0.000 0.961 42 K CB -0.198 32.302 32.500 0.000 0.000 0.741 42 K HN 0.581 nan 8.250 nan 0.000 0.452 43 I N -2.162 118.408 120.570 -0.000 0.000 2.689 43 I HA 0.473 4.641 4.170 -0.003 0.000 0.299 43 I C -2.716 173.405 176.117 0.006 0.000 1.059 43 I CA -3.062 58.237 61.300 -0.002 0.000 1.055 43 I CB 2.548 40.546 38.000 -0.003 0.000 1.243 43 I HN -0.166 nan 8.210 nan 0.000 0.425 44 P HA 0.322 nan 4.420 nan 0.000 0.236 44 P C -0.671 176.643 177.300 0.024 0.000 1.709 44 P CA 0.098 63.212 63.100 0.023 0.000 0.942 44 P CB -0.061 31.658 31.700 0.033 0.000 1.615 45 L N 0.588 121.820 121.223 0.015 0.000 2.317 45 L HA 0.535 4.873 4.340 -0.003 0.000 0.281 45 L C 0.237 177.116 176.870 0.015 0.000 1.024 45 L CA -0.844 54.003 54.840 0.012 0.000 0.810 45 L CB 1.758 43.819 42.059 0.004 0.000 1.240 45 L HN -0.118 nan 8.230 nan 0.000 0.427 46 I N 1.714 122.293 120.570 0.016 0.000 2.533 46 I HA 0.257 4.425 4.170 -0.003 0.000 0.290 46 I C -0.071 176.055 176.117 0.014 0.000 1.056 46 I CA -0.488 60.823 61.300 0.018 0.000 1.057 46 I CB 2.337 40.352 38.000 0.024 0.000 1.240 46 I HN 0.562 nan 8.210 nan 0.000 0.423 47 S N 3.733 119.442 115.700 0.015 0.000 2.545 47 S HA 0.418 4.886 4.470 -0.003 0.000 0.275 47 S C 0.121 174.732 174.600 0.018 0.000 1.299 47 S CA -0.671 57.537 58.200 0.013 0.000 1.048 47 S CB 1.177 64.386 63.200 0.014 0.000 0.938 47 S HN 0.535 nan 8.310 nan 0.000 0.496 48 S N 1.687 117.394 115.700 0.012 0.000 2.576 48 S HA 0.386 4.854 4.470 -0.003 0.000 0.272 48 S C 1.006 175.622 174.600 0.027 0.000 1.352 48 S CA -0.095 58.113 58.200 0.015 0.000 1.021 48 S CB 0.410 63.611 63.200 0.002 0.000 0.887 48 S HN 1.094 nan 8.310 nan 0.000 0.542 49 A N 2.334 125.175 122.820 0.034 0.000 2.840 49 A HA 0.354 4.672 4.320 -0.003 0.000 0.269 49 A C 0.184 177.803 177.584 0.059 0.000 1.439 49 A CA -0.134 51.941 52.037 0.063 0.000 1.083 49 A CB -0.722 18.312 19.000 0.057 0.000 1.019 49 A HN 0.716 nan 8.150 nan 0.000 0.607 50 M N 0.482 120.083 119.600 0.002 0.000 2.363 50 M HA 0.205 4.683 4.480 -0.003 0.000 0.343 50 M C 0.746 176.903 176.300 -0.239 0.000 1.165 50 M CA -0.674 54.575 55.300 -0.086 0.000 1.046 50 M CB 1.383 33.928 32.600 -0.092 0.000 1.648 50 M HN 0.454 nan 8.290 nan 0.000 0.452 51 D N -0.494 119.623 120.400 -0.471 0.000 2.350 51 D HA -0.139 4.499 4.640 -0.003 0.000 0.216 51 D C 1.471 177.453 176.300 -0.530 0.000 0.968 51 D CA 1.229 54.655 54.000 -0.957 0.000 0.894 51 D CB -0.437 39.911 40.800 -0.755 0.000 0.909 51 D HN 0.640 nan 8.370 nan 0.000 0.520 52 T N -1.260 113.067 114.554 -0.379 0.000 3.081 52 T HA 0.136 4.485 4.350 -0.003 0.000 0.250 52 T C 1.298 175.952 174.700 -0.077 0.000 1.100 52 T CA 0.558 62.469 62.100 -0.315 0.000 1.038 52 T CB 0.050 68.678 68.868 -0.400 0.000 0.962 52 T HN 0.070 nan 8.240 nan 0.000 0.516 53 V N 0.112 119.979 119.914 -0.078 0.000 3.058 53 V HA 0.379 4.497 4.120 -0.003 0.000 0.233 53 V C 0.257 176.357 176.094 0.010 0.000 1.255 53 V CA 0.596 62.887 62.300 -0.016 0.000 1.267 53 V CB 0.959 32.770 31.823 -0.019 0.000 1.049 53 V HN 0.404 nan 8.190 nan 0.000 0.486 54 T N 1.796 116.370 114.554 0.033 0.000 2.821 54 T HA 0.546 4.894 4.350 -0.003 0.000 0.307 54 T C -0.449 174.341 174.700 0.150 0.000 1.034 54 T CA -0.041 62.105 62.100 0.077 0.000 0.953 54 T CB 1.788 70.704 68.868 0.080 0.000 0.968 54 T HN 0.436 nan 8.240 nan 0.000 0.462 55 E N 1.100 121.347 120.200 0.078 0.000 3.032 55 E HA 0.326 4.674 4.350 -0.003 0.000 0.229 55 E C 1.547 178.173 176.600 0.043 0.000 0.857 55 E CA -0.576 55.871 56.400 0.078 0.000 1.257 55 E CB 0.519 30.211 29.700 -0.013 0.000 1.676 55 E HN 0.664 nan 8.360 nan 0.000 0.480 56 H N -0.769 118.327 119.070 0.043 0.000 2.415 56 H HA 0.032 4.586 4.556 -0.003 0.000 0.297 56 H C 1.966 177.310 175.328 0.027 0.000 1.048 56 H CA 1.409 57.473 56.048 0.026 0.000 1.365 56 H CB -0.946 28.826 29.762 0.017 0.000 1.421 56 H HN 0.298 nan 8.280 nan 0.000 0.533 57 L N 0.710 121.667 121.223 -0.443 0.000 2.131 57 L HA 0.007 4.345 4.340 -0.003 0.000 0.210 57 L C 2.740 179.561 176.870 -0.082 0.000 1.092 57 L CA 2.388 57.097 54.840 -0.218 0.000 0.759 57 L CB -1.315 40.581 42.059 -0.272 0.000 0.903 57 L HN 0.403 nan 8.230 nan 0.000 0.435 58 M N 0.048 119.606 119.600 -0.070 0.000 2.193 58 M HA 0.216 4.695 4.480 -0.003 0.000 0.265 58 M C 2.475 178.778 176.300 0.005 0.000 1.071 58 M CA 1.726 57.014 55.300 -0.020 0.000 1.140 58 M CB -0.627 31.969 32.600 -0.007 0.000 1.369 58 M HN 0.386 nan 8.290 nan 0.000 0.423 59 A N -0.825 122.006 122.820 0.019 0.000 1.933 59 A HA -0.072 4.247 4.320 -0.003 0.000 0.218 59 A C 2.153 179.757 177.584 0.034 0.000 1.175 59 A CA 1.921 53.979 52.037 0.034 0.000 0.628 59 A CB -1.200 17.830 19.000 0.050 0.000 0.814 59 A HN 0.380 nan 8.150 nan 0.000 0.444 60 V N -0.238 119.699 119.914 0.039 0.000 2.358 60 V HA -0.133 3.985 4.120 -0.003 0.000 0.246 60 V C 2.799 178.908 176.094 0.025 0.000 1.047 60 V CA 1.821 64.144 62.300 0.038 0.000 1.035 60 V CB -1.306 30.550 31.823 0.054 0.000 0.658 60 V HN 0.602 nan 8.190 nan 0.000 0.452 61 G N -0.569 108.240 108.800 0.016 0.000 2.418 61 G HA2 -0.240 3.718 3.960 -0.003 0.000 0.217 61 G HA3 -0.240 3.718 3.960 -0.003 0.000 0.217 61 G C 1.553 176.462 174.900 0.014 0.000 1.158 61 G CA 0.927 46.033 45.100 0.011 0.000 0.771 61 G HN 0.289 nan 8.290 nan 0.000 0.545 62 M N 1.110 120.719 119.600 0.015 0.000 2.117 62 M HA 0.045 4.524 4.480 -0.003 0.000 0.262 62 M C 2.999 179.310 176.300 0.018 0.000 1.065 62 M CA 1.403 56.712 55.300 0.016 0.000 1.114 62 M CB -1.137 31.472 32.600 0.016 0.000 1.361 62 M HN 0.323 nan 8.290 nan 0.000 0.408 63 A N -0.637 122.194 122.820 0.019 0.000 1.968 63 A HA -0.133 4.185 4.320 -0.003 0.000 0.217 63 A C 2.288 179.883 177.584 0.018 0.000 1.169 63 A CA 1.317 53.366 52.037 0.019 0.000 0.638 63 A CB -0.651 18.361 19.000 0.021 0.000 0.812 63 A HN 0.456 nan 8.150 nan 0.000 0.446 64 R N -0.800 119.711 120.500 0.019 0.000 2.280 64 R HA 0.126 4.465 4.340 -0.003 0.000 0.207 64 R C 0.765 177.076 176.300 0.019 0.000 1.043 64 R CA 0.677 56.788 56.100 0.018 0.000 1.006 64 R CB -0.166 30.145 30.300 0.018 0.000 0.885 64 R HN 0.518 nan 8.270 nan 0.000 0.467 65 L N -1.794 119.441 121.223 0.020 0.000 2.766 65 L HA 0.354 4.693 4.340 -0.003 0.000 0.242 65 L C 1.004 177.885 176.870 0.019 0.000 1.136 65 L CA 0.331 55.185 54.840 0.024 0.000 0.933 65 L CB 1.278 43.355 42.059 0.029 0.000 1.241 65 L HN 0.397 nan 8.230 nan 0.000 0.522 66 G N -0.401 108.408 108.800 0.016 0.000 2.213 66 G HA2 -0.211 3.748 3.960 -0.003 0.000 0.226 66 G HA3 -0.211 3.748 3.960 -0.003 0.000 0.226 66 G C 0.553 175.460 174.900 0.012 0.000 0.992 66 G CA -0.234 44.873 45.100 0.012 0.000 0.632 66 G HN 0.462 nan 8.290 nan 0.000 0.511 67 G N -0.702 108.106 108.800 0.014 0.000 2.574 67 G HA2 0.726 4.684 3.960 -0.003 0.000 0.248 67 G HA3 0.726 4.684 3.960 -0.003 0.000 0.248 67 G C -0.350 174.561 174.900 0.017 0.000 1.422 67 G CA -0.131 44.977 45.100 0.015 0.000 1.051 67 G HN 1.079 nan 8.290 nan 0.000 0.560 68 I N -1.463 119.118 120.570 0.018 0.000 2.827 68 I HA 0.632 4.800 4.170 -0.003 0.000 0.298 68 I C -0.291 175.839 176.117 0.022 0.000 1.235 68 I CA -0.900 60.413 61.300 0.020 0.000 1.021 68 I CB 2.277 40.289 38.000 0.021 0.000 1.259 68 I HN 0.695 nan 8.210 nan 0.000 0.427 69 G N 6.351 115.166 108.800 0.024 0.000 2.415 69 G HA2 0.676 4.634 3.960 -0.003 0.000 0.327 69 G HA3 0.676 4.634 3.960 -0.003 0.000 0.327 69 G C -1.482 173.436 174.900 0.031 0.000 1.182 69 G CA -0.379 44.738 45.100 0.028 0.000 0.924 69 G HN 0.353 nan 8.290 nan 0.000 0.470 70 I N 3.086 123.677 120.570 0.034 0.000 2.330 70 I HA 0.249 4.417 4.170 -0.003 0.000 0.289 70 I C -0.024 176.121 176.117 0.048 0.000 1.001 70 I CA -0.730 60.591 61.300 0.034 0.000 1.193 70 I CB 1.618 39.636 38.000 0.031 0.000 1.345 70 I HN 0.243 nan 8.210 nan 0.000 0.461 71 I N 6.335 126.923 120.570 0.029 0.000 2.556 71 I HA 0.070 4.238 4.170 -0.003 0.000 0.284 71 I C 0.685 176.795 176.117 -0.010 0.000 1.114 71 I CA -0.344 60.961 61.300 0.007 0.000 1.418 71 I CB -0.263 37.709 38.000 -0.047 0.000 1.394 71 I HN 0.679 nan 8.210 nan 0.000 0.552 72 H N 4.915 123.991 119.070 0.009 0.000 2.771 72 H HA 0.246 4.800 4.556 -0.003 0.000 0.364 72 H C 0.231 175.563 175.328 0.005 0.000 1.133 72 H CA -0.691 55.359 56.048 0.003 0.000 1.423 72 H CB 0.409 30.167 29.762 -0.006 0.000 1.425 72 H HN 0.499 nan 8.280 nan 0.000 0.606 73 K N 0.768 121.199 120.400 0.051 0.000 2.577 73 K HA 0.116 4.434 4.320 -0.003 0.000 0.210 73 K C 0.205 176.847 176.600 0.070 0.000 1.048 73 K CA -0.195 56.095 56.287 0.005 0.000 1.188 73 K CB -0.001 32.506 32.500 0.011 0.000 0.910 73 K HN 0.468 nan 8.250 nan 0.000 0.483 74 N N 1.307 120.144 118.700 0.228 0.000 2.362 74 N HA 0.113 4.851 4.740 -0.003 0.000 0.204 74 N C -0.835 174.774 175.510 0.164 0.000 1.166 74 N CA 0.031 53.212 53.050 0.218 0.000 0.831 74 N CB 0.048 38.672 38.487 0.229 0.000 1.008 74 N HN 0.465 nan 8.380 nan 0.000 0.472 75 M N -1.494 118.152 119.600 0.077 0.000 2.622 75 M HA 0.403 4.882 4.480 -0.003 0.000 0.276 75 M C -0.876 175.424 176.300 0.000 0.000 1.265 75 M CA -1.418 53.906 55.300 0.041 0.000 0.850 75 M CB 0.520 33.150 32.600 0.050 0.000 1.720 75 M HN -0.158 nan 8.290 nan 0.000 0.465 76 D N 1.233 121.637 120.400 0.006 0.000 2.419 76 D HA 0.026 4.664 4.640 -0.003 0.000 0.236 76 D C 0.520 176.811 176.300 -0.015 0.000 1.165 76 D CA 0.073 54.072 54.000 -0.001 0.000 0.882 76 D CB 0.574 41.376 40.800 0.004 0.000 1.201 76 D HN 0.871 nan 8.370 nan 0.000 0.443 77 M N 0.264 119.856 119.600 -0.014 0.000 2.346 77 M HA -0.143 4.335 4.480 -0.003 0.000 0.263 77 M C 1.757 178.046 176.300 -0.019 0.000 1.064 77 M CA 1.216 56.505 55.300 -0.019 0.000 1.083 77 M CB -0.214 32.378 32.600 -0.013 0.000 1.399 77 M HN 0.418 nan 8.290 nan 0.000 0.435 78 E N -0.028 120.164 120.200 -0.014 0.000 2.110 78 E HA -0.126 4.223 4.350 -0.003 0.000 0.193 78 E C 2.120 178.710 176.600 -0.018 0.000 0.988 78 E CA 1.445 57.837 56.400 -0.013 0.000 0.804 78 E CB -0.192 29.504 29.700 -0.007 0.000 0.745 78 E HN 0.474 nan 8.360 nan 0.000 0.458 79 S N 0.929 116.617 115.700 -0.020 0.000 2.371 79 S HA -0.112 4.356 4.470 -0.003 0.000 0.221 79 S C 2.023 176.598 174.600 -0.042 0.000 1.036 79 S CA 0.641 58.827 58.200 -0.024 0.000 0.965 79 S CB -0.113 63.079 63.200 -0.014 0.000 0.845 79 S HN 0.240 nan 8.310 nan 0.000 0.475 80 Q N 0.903 120.668 119.800 -0.058 0.000 2.084 80 Q HA -0.110 4.229 4.340 -0.003 0.000 0.202 80 Q C 2.045 178.015 176.000 -0.050 0.000 0.978 80 Q CA 1.378 57.135 55.803 -0.077 0.000 0.844 80 Q CB -0.154 28.529 28.738 -0.091 0.000 0.898 80 Q HN 0.349 nan 8.270 nan 0.000 0.426 81 V N 1.551 121.442 119.914 -0.037 0.000 2.343 81 V HA -0.275 3.844 4.120 -0.003 0.000 0.247 81 V C 1.939 178.015 176.094 -0.029 0.000 1.051 81 V CA 1.912 64.195 62.300 -0.028 0.000 1.036 81 V CB -0.679 31.131 31.823 -0.022 0.000 0.654 81 V HN 0.456 nan 8.190 nan 0.000 0.451 82 N N -0.212 118.467 118.700 -0.034 0.000 2.244 82 N HA -0.154 4.584 4.740 -0.003 0.000 0.183 82 N C 1.805 177.281 175.510 -0.056 0.000 1.016 82 N CA 1.056 54.079 53.050 -0.044 0.000 0.866 82 N CB -0.046 38.412 38.487 -0.048 0.000 0.980 82 N HN 0.522 nan 8.380 nan 0.000 0.430 83 E N 0.854 121.029 120.200 -0.042 0.000 2.106 83 E HA -0.071 4.278 4.350 -0.003 0.000 0.192 83 E C 2.198 178.798 176.600 0.001 0.000 0.984 83 E CA 0.500 56.890 56.400 -0.018 0.000 0.806 83 E CB -0.114 29.591 29.700 0.007 0.000 0.750 83 E HN 0.158 nan 8.360 nan 0.000 0.458 84 V N 1.202 121.110 119.914 -0.010 0.000 2.358 84 V HA -0.224 3.895 4.120 -0.003 0.000 0.246 84 V C 2.418 178.509 176.094 -0.005 0.000 1.047 84 V CA 1.067 63.365 62.300 -0.002 0.000 1.035 84 V CB -0.417 31.401 31.823 -0.008 0.000 0.658 84 V HN 0.131 nan 8.190 nan 0.000 0.452 85 L N -0.108 121.105 121.223 -0.017 0.000 2.046 85 L HA -0.161 4.177 4.340 -0.003 0.000 0.208 85 L C 2.384 179.240 176.870 -0.024 0.000 1.077 85 L CA 1.903 56.731 54.840 -0.020 0.000 0.747 85 L CB -0.759 41.284 42.059 -0.028 0.000 0.896 85 L HN 0.239 nan 8.230 nan 0.000 0.432 86 K N -1.258 119.116 120.400 -0.043 0.000 2.209 86 K HA -0.114 4.204 4.320 -0.003 0.000 0.204 86 K C 1.899 178.499 176.600 -0.001 0.000 1.048 86 K CA 1.058 57.310 56.287 -0.058 0.000 0.940 86 K CB -0.113 32.285 32.500 -0.171 0.000 0.729 86 K HN 0.172 nan 8.250 nan 0.000 0.451 87 V N 1.112 121.040 119.914 0.023 0.000 2.488 87 V HA -0.156 3.962 4.120 -0.003 0.000 0.246 87 V C 1.956 178.063 176.094 0.022 0.000 1.046 87 V CA 1.431 63.755 62.300 0.040 0.000 1.053 87 V CB -0.250 31.601 31.823 0.046 0.000 0.679 87 V HN 0.219 nan 8.190 nan 0.000 0.458 88 K N 0.342 120.749 120.400 0.011 0.000 2.062 88 K HA -0.124 4.195 4.320 -0.003 0.000 0.205 88 K C 2.088 178.691 176.600 0.004 0.000 1.051 88 K CA 1.259 57.550 56.287 0.007 0.000 0.941 88 K CB -0.288 32.213 32.500 0.002 0.000 0.719 88 K HN 0.426 nan 8.250 nan 0.000 0.440 89 N N 0.561 119.260 118.700 -0.000 0.000 2.381 89 N HA -0.117 4.621 4.740 -0.003 0.000 0.182 89 N C 1.676 177.188 175.510 0.003 0.000 1.025 89 N CA 0.558 53.607 53.050 -0.003 0.000 0.888 89 N CB 0.164 38.644 38.487 -0.012 0.000 0.965 89 N HN 0.002 nan 8.380 nan 0.000 0.438 90 S N -0.889 114.817 115.700 0.011 0.000 2.406 90 S HA 0.039 4.507 4.470 -0.003 0.000 0.228 90 S C 1.024 175.634 174.600 0.015 0.000 1.020 90 S CA 1.416 59.627 58.200 0.018 0.000 0.965 90 S CB -0.042 63.178 63.200 0.032 0.000 0.798 90 S HN 0.583 nan 8.310 nan 0.000 0.488 91 G N -0.756 108.052 108.800 0.013 0.000 4.398 91 G HA2 0.420 4.379 3.960 -0.003 0.000 0.224 91 G HA3 0.420 4.379 3.960 -0.003 0.000 0.224 91 G C 0.471 175.377 174.900 0.010 0.000 0.991 91 G CA -0.067 45.040 45.100 0.011 0.000 1.262 91 G HN 1.051 nan 8.290 nan 0.000 0.704 136 R N 1.439 121.949 120.500 0.016 0.000 2.370 136 R HA 0.486 4.824 4.340 -0.003 0.000 0.309 136 R C -0.949 175.362 176.300 0.018 0.000 1.059 136 R CA -0.234 55.875 56.100 0.016 0.000 0.981 136 R CB 0.393 30.703 30.300 0.016 0.000 0.972 136 R HN 0.322 nan 8.270 nan 0.000 0.437 137 V N 1.045 120.968 119.914 0.016 0.000 2.769 137 V HA 0.771 4.889 4.120 -0.003 0.000 0.312 137 V C 0.647 176.750 176.094 0.015 0.000 1.061 137 V CA -1.023 61.287 62.300 0.018 0.000 0.931 137 V CB 2.220 34.052 31.823 0.015 0.000 1.010 137 V HN 0.880 nan 8.190 nan 0.000 0.433 138 G N 1.047 109.857 108.800 0.017 0.000 2.574 138 G HA2 0.882 4.840 3.960 -0.003 0.000 0.299 138 G HA3 0.882 4.840 3.960 -0.003 0.000 0.299 138 G C -1.170 173.736 174.900 0.011 0.000 1.298 138 G CA -0.359 44.749 45.100 0.014 0.000 0.952 138 G HN 1.256 nan 8.290 nan 0.000 0.477 139 A N -0.645 122.179 122.820 0.007 0.000 2.515 139 A HA 0.924 5.242 4.320 -0.003 0.000 0.298 139 A C -0.350 177.236 177.584 0.004 0.000 1.059 139 A CA -0.073 51.963 52.037 -0.001 0.000 0.698 139 A CB 1.624 20.618 19.000 -0.009 0.000 1.289 139 A HN 2.084 nan 8.150 nan 0.000 0.404 140 A N 1.216 124.038 122.820 0.004 0.000 2.324 140 A HA 0.832 5.151 4.320 -0.003 0.000 0.330 140 A C -0.243 177.345 177.584 0.005 0.000 1.165 140 A CA -0.401 51.644 52.037 0.012 0.000 0.813 140 A CB 0.183 19.201 19.000 0.030 0.000 1.197 140 A HN 1.772 nan 8.150 nan 0.000 0.484 141 I N -0.633 119.941 120.570 0.007 0.000 2.934 141 I HA 0.898 5.066 4.170 -0.003 0.000 0.306 141 I C 0.347 176.470 176.117 0.009 0.000 1.110 141 I CA -0.897 60.406 61.300 0.005 0.000 1.019 141 I CB 2.099 40.099 38.000 0.001 0.000 1.227 141 I HN 0.633 nan 8.210 nan 0.000 0.434 142 G N 1.882 110.688 108.800 0.009 0.000 2.606 142 G HA2 0.507 4.466 3.960 -0.003 0.000 0.262 142 G HA3 0.507 4.466 3.960 -0.003 0.000 0.262 142 G C -0.666 174.238 174.900 0.007 0.000 1.394 142 G CA -0.784 44.323 45.100 0.011 0.000 1.044 142 G HN 0.632 nan 8.290 nan 0.000 0.553 143 V N 0.650 120.569 119.914 0.008 0.000 2.686 143 V HA 0.208 4.326 4.120 -0.003 0.000 0.295 143 V C 0.818 176.915 176.094 0.004 0.000 1.055 143 V CA 0.269 62.572 62.300 0.006 0.000 1.050 143 V CB 0.774 32.602 31.823 0.008 0.000 0.984 143 V HN 0.867 nan 8.190 nan 0.000 0.482 144 N N 3.201 121.902 118.700 0.002 0.000 2.900 144 N HA -0.186 4.553 4.740 -0.003 0.000 0.240 144 N C 0.293 175.803 175.510 0.000 0.000 0.953 144 N CA 1.563 54.613 53.050 0.001 0.000 0.950 144 N CB -0.782 37.706 38.487 0.001 0.000 1.102 144 N HN 0.909 nan 8.380 nan 0.000 0.593 145 E N 0.993 121.193 120.200 0.001 0.000 2.148 145 E HA 0.090 4.438 4.350 -0.003 0.000 0.308 145 E C 1.319 177.918 176.600 -0.002 0.000 1.278 145 E CA -0.254 56.146 56.400 -0.000 0.000 1.368 145 E CB 0.132 29.833 29.700 0.001 0.000 1.229 145 E HN 0.271 nan 8.360 nan 0.000 0.494 146 I N 0.608 121.176 120.570 -0.002 0.000 2.406 146 I HA -0.172 3.996 4.170 -0.003 0.000 0.249 146 I C 2.315 178.430 176.117 -0.004 0.000 1.122 146 I CA 0.948 62.246 61.300 -0.003 0.000 1.431 146 I CB -0.719 37.279 38.000 -0.003 0.000 1.087 146 I HN 0.336 nan 8.210 nan 0.000 0.424 147 E N 1.891 122.089 120.200 -0.003 0.000 2.085 147 E HA -0.249 4.100 4.350 -0.003 0.000 0.194 147 E C 2.413 179.010 176.600 -0.005 0.000 0.994 147 E CA 1.516 57.914 56.400 -0.004 0.000 0.801 147 E CB -0.274 29.424 29.700 -0.003 0.000 0.743 147 E HN 0.269 nan 8.360 nan 0.000 0.453 148 R N -0.531 119.965 120.500 -0.006 0.000 2.115 148 R HA -0.049 4.289 4.340 -0.003 0.000 0.230 148 R C 2.130 178.425 176.300 -0.009 0.000 1.111 148 R CA 1.197 57.292 56.100 -0.008 0.000 0.976 148 R CB -0.295 30.000 30.300 -0.008 0.000 0.870 148 R HN 0.278 nan 8.270 nan 0.000 0.445 149 A N 0.968 123.784 122.820 -0.007 0.000 1.872 149 A HA -0.121 4.198 4.320 -0.003 0.000 0.214 149 A C 2.384 179.965 177.584 -0.006 0.000 1.187 149 A CA 2.034 54.067 52.037 -0.006 0.000 0.614 149 A CB -0.732 18.265 19.000 -0.005 0.000 0.826 149 A HN 0.451 nan 8.150 nan 0.000 0.442 150 K N 0.043 120.440 120.400 -0.006 0.000 2.097 150 K HA 0.041 4.359 4.320 -0.003 0.000 0.206 150 K C 1.898 178.494 176.600 -0.006 0.000 1.049 150 K CA 1.650 57.934 56.287 -0.005 0.000 0.933 150 K CB -1.204 31.293 32.500 -0.005 0.000 0.717 150 K HN 0.507 nan 8.250 nan 0.000 0.442 151 L N 0.219 121.438 121.223 -0.007 0.000 2.201 151 L HA -0.052 4.286 4.340 -0.003 0.000 0.212 151 L C 3.233 180.097 176.870 -0.010 0.000 1.105 151 L CA 1.128 55.963 54.840 -0.009 0.000 0.775 151 L CB -0.643 41.410 42.059 -0.010 0.000 0.913 151 L HN 0.420 nan 8.230 nan 0.000 0.440 152 L N -1.462 119.755 121.223 -0.010 0.000 2.131 152 L HA -0.031 4.307 4.340 -0.003 0.000 0.206 152 L C 2.539 179.405 176.870 -0.006 0.000 1.087 152 L CA 1.790 56.625 54.840 -0.009 0.000 0.767 152 L CB -1.414 40.639 42.059 -0.010 0.000 0.917 152 L HN 0.089 nan 8.230 nan 0.000 0.441 153 V N -0.246 119.664 119.914 -0.005 0.000 2.407 153 V HA -0.313 3.805 4.120 -0.003 0.000 0.248 153 V C 2.527 178.618 176.094 -0.004 0.000 1.055 153 V CA 2.114 64.412 62.300 -0.004 0.000 1.049 153 V CB -0.843 30.978 31.823 -0.004 0.000 0.662 153 V HN 0.799 nan 8.190 nan 0.000 0.455 154 E N 0.332 120.529 120.200 -0.005 0.000 2.208 154 E HA -0.068 4.280 4.350 -0.003 0.000 0.193 154 E C 2.245 178.841 176.600 -0.006 0.000 0.988 154 E CA 1.031 57.428 56.400 -0.005 0.000 0.828 154 E CB -0.289 29.408 29.700 -0.005 0.000 0.763 154 E HN 0.607 nan 8.360 nan 0.000 0.478 155 A N 0.460 123.276 122.820 -0.007 0.000 2.014 155 A HA 0.118 4.436 4.320 -0.003 0.000 0.218 155 A C 1.794 179.375 177.584 -0.005 0.000 1.163 155 A CA 1.157 53.189 52.037 -0.008 0.000 0.652 155 A CB -0.274 18.720 19.000 -0.010 0.000 0.808 155 A HN 0.344 nan 8.150 nan 0.000 0.449 156 G N -1.718 107.079 108.800 -0.004 0.000 2.151 156 G HA2 -0.047 3.912 3.960 -0.003 0.000 0.156 156 G HA3 -0.047 3.912 3.960 -0.003 0.000 0.156 156 G C 0.101 175.001 174.900 0.001 0.000 1.017 156 G CA 0.023 45.122 45.100 -0.001 0.000 0.686 156 G HN 1.061 nan 8.290 nan 0.000 0.503 157 V N -0.009 119.905 119.914 0.000 0.000 2.715 157 V HA 0.410 4.529 4.120 -0.003 0.000 0.299 157 V C 1.411 177.508 176.094 0.004 0.000 1.054 157 V CA 1.139 63.440 62.300 0.002 0.000 1.077 157 V CB 1.044 32.867 31.823 0.000 0.000 0.972 157 V HN 0.354 nan 8.190 nan 0.000 0.484 158 D N 3.283 123.687 120.400 0.007 0.000 2.162 158 D HA 0.106 4.744 4.640 -0.003 0.000 0.205 158 D C -0.158 176.146 176.300 0.008 0.000 0.964 158 D CA 1.066 55.071 54.000 0.008 0.000 0.847 158 D CB 0.230 41.037 40.800 0.010 0.000 0.988 158 D HN 0.386 nan 8.370 nan 0.000 0.480 159 V N 1.211 121.131 119.914 0.009 0.000 2.841 159 V HA 0.289 4.407 4.120 -0.003 0.000 0.310 159 V C -0.848 175.251 176.094 0.007 0.000 1.090 159 V CA -0.911 61.394 62.300 0.009 0.000 0.930 159 V CB 2.771 34.602 31.823 0.013 0.000 1.014 159 V HN -0.040 nan 8.190 nan 0.000 0.425 160 I N 3.970 124.543 120.570 0.005 0.000 2.321 160 I HA 0.401 4.569 4.170 -0.003 0.000 0.291 160 I C -0.172 175.948 176.117 0.005 0.000 0.998 160 I CA -0.461 60.841 61.300 0.003 0.000 1.227 160 I CB 1.763 39.763 38.000 0.000 0.000 1.368 160 I HN 0.281 nan 8.210 nan 0.000 0.466 161 V N 7.733 127.652 119.914 0.007 0.000 2.350 161 V HA 0.271 4.389 4.120 -0.003 0.000 0.276 161 V C 0.375 176.473 176.094 0.008 0.000 1.028 161 V CA -0.574 61.732 62.300 0.009 0.000 0.860 161 V CB 1.887 33.719 31.823 0.015 0.000 0.990 161 V HN 0.476 nan 8.190 nan 0.000 0.453 162 L N 4.967 126.192 121.223 0.005 0.000 2.389 162 L HA 0.327 4.666 4.340 -0.003 0.000 0.265 162 L C 0.220 177.093 176.870 0.005 0.000 1.167 162 L CA -0.144 54.698 54.840 0.003 0.000 1.045 162 L CB -0.085 41.972 42.059 -0.002 0.000 1.351 162 L HN 0.629 nan 8.230 nan 0.000 0.419 163 D N 1.542 121.948 120.400 0.011 0.000 2.389 163 D HA 0.208 4.846 4.640 -0.003 0.000 0.247 163 D C -0.379 175.931 176.300 0.016 0.000 1.128 163 D CA 0.487 54.496 54.000 0.015 0.000 0.884 163 D CB 1.709 42.522 40.800 0.021 0.000 1.194 163 D HN 0.325 nan 8.370 nan 0.000 0.441 164 S N 0.300 116.011 115.700 0.019 0.000 2.547 164 S HA 0.478 4.946 4.470 -0.003 0.000 0.270 164 S C 0.455 175.081 174.600 0.043 0.000 1.150 164 S CA -0.166 58.051 58.200 0.028 0.000 0.850 164 S CB 1.552 64.763 63.200 0.019 0.000 1.118 164 S HN 0.349 nan 8.310 nan 0.000 0.461 165 A N 1.912 124.767 122.820 0.059 0.000 1.930 165 A HA 0.097 4.415 4.320 -0.003 0.000 0.217 165 A C 0.727 178.395 177.584 0.140 0.000 1.175 165 A CA 1.577 53.660 52.037 0.076 0.000 0.627 165 A CB -0.590 18.447 19.000 0.062 0.000 0.815 165 A HN 0.903 nan 8.150 nan 0.000 0.443 166 H N -1.792 117.289 119.070 0.019 0.000 2.800 166 H HA 0.515 5.069 4.556 -0.003 0.000 0.322 166 H C 0.933 176.286 175.328 0.041 0.000 0.979 166 H CA -0.374 55.691 56.048 0.029 0.000 1.277 166 H CB 1.043 30.820 29.762 0.025 0.000 1.484 166 H HN 0.022 nan 8.280 nan 0.000 0.512 167 G N 2.171 110.843 108.800 -0.214 0.000 2.551 167 G HA2 -0.136 3.822 3.960 -0.003 0.000 0.216 167 G HA3 -0.136 3.822 3.960 -0.003 0.000 0.216 167 G C 0.463 175.242 174.900 -0.202 0.000 1.137 167 G CA -0.027 44.975 45.100 -0.164 0.000 0.798 167 G HN 0.715 nan 8.290 nan 0.000 0.536 168 H N 0.874 119.573 119.070 -0.618 0.000 2.680 168 H HA 0.425 4.979 4.556 -0.003 0.000 0.224 168 H C -0.324 174.813 175.328 -0.319 0.000 1.866 168 H CA -0.321 55.482 56.048 -0.409 0.000 1.302 168 H CB -0.178 29.414 29.762 -0.283 0.000 1.709 168 H HN 0.321 nan 8.280 nan 0.000 0.537 169 S N 1.861 117.462 115.700 -0.165 0.000 2.595 169 S HA 0.164 4.632 4.470 -0.003 0.000 0.281 169 S C 0.840 175.402 174.600 -0.063 0.000 1.117 169 S CA -1.006 57.136 58.200 -0.097 0.000 0.873 169 S CB 1.744 64.937 63.200 -0.012 0.000 1.108 169 S HN 0.447 nan 8.310 nan 0.000 0.477 170 L N 1.344 122.537 121.223 -0.051 0.000 2.083 170 L HA -0.153 4.185 4.340 -0.003 0.000 0.209 170 L C 2.035 178.894 176.870 -0.019 0.000 1.083 170 L CA 1.684 56.504 54.840 -0.034 0.000 0.752 170 L CB -0.693 41.349 42.059 -0.029 0.000 0.899 170 L HN 0.824 nan 8.230 nan 0.000 0.433 171 N N -0.429 118.264 118.700 -0.013 0.000 2.149 171 N HA -0.215 4.524 4.740 -0.003 0.000 0.188 171 N C 1.659 177.165 175.510 -0.007 0.000 1.019 171 N CA 1.277 54.323 53.050 -0.006 0.000 0.857 171 N CB 0.052 38.540 38.487 0.002 0.000 0.997 171 N HN 0.216 nan 8.380 nan 0.000 0.426 172 I N 0.774 121.337 120.570 -0.012 0.000 2.233 172 I HA -0.118 4.050 4.170 -0.003 0.000 0.243 172 I C 1.996 178.107 176.117 -0.011 0.000 1.093 172 I CA 1.005 62.298 61.300 -0.012 0.000 1.380 172 I CB -0.944 37.043 38.000 -0.022 0.000 1.067 172 I HN 0.157 nan 8.210 nan 0.000 0.413 173 I N 0.481 121.045 120.570 -0.010 0.000 2.226 173 I HA -0.295 3.873 4.170 -0.003 0.000 0.245 173 I C 2.793 178.904 176.117 -0.009 0.000 1.100 173 I CA 1.227 62.523 61.300 -0.007 0.000 1.374 173 I CB -0.418 37.582 38.000 -0.001 0.000 1.057 173 I HN 0.168 nan 8.210 nan 0.000 0.413 174 R N 0.508 121.002 120.500 -0.009 0.000 2.096 174 R HA -0.149 4.189 4.340 -0.003 0.000 0.235 174 R C 2.212 178.507 176.300 -0.008 0.000 1.127 174 R CA 1.938 58.033 56.100 -0.008 0.000 0.968 174 R CB -0.223 30.072 30.300 -0.008 0.000 0.861 174 R HN 0.271 nan 8.270 nan 0.000 0.440 175 T N 1.401 115.951 114.554 -0.007 0.000 2.777 175 T HA -0.122 4.226 4.350 -0.003 0.000 0.266 175 T C 1.741 176.436 174.700 -0.008 0.000 1.040 175 T CA 1.127 63.223 62.100 -0.006 0.000 1.141 175 T CB -0.184 68.681 68.868 -0.005 0.000 0.868 175 T HN 0.197 nan 8.240 nan 0.000 0.444 176 L N 0.597 121.814 121.223 -0.010 0.000 2.013 176 L HA -0.207 4.132 4.340 -0.003 0.000 0.212 176 L C 2.568 179.431 176.870 -0.013 0.000 1.073 176 L CA 1.707 56.539 54.840 -0.012 0.000 0.753 176 L CB -0.268 41.782 42.059 -0.015 0.000 0.890 176 L HN 0.250 nan 8.230 nan 0.000 0.432 177 K N -0.566 119.827 120.400 -0.012 0.000 2.057 177 K HA -0.259 4.060 4.320 -0.003 0.000 0.207 177 K C 1.977 178.570 176.600 -0.010 0.000 1.049 177 K CA 1.734 58.013 56.287 -0.012 0.000 0.931 177 K CB -0.150 32.344 32.500 -0.011 0.000 0.714 177 K HN 0.355 nan 8.250 nan 0.000 0.440 178 E N 0.669 120.863 120.200 -0.008 0.000 2.274 178 E HA -0.118 4.231 4.350 -0.003 0.000 0.194 178 E C 1.774 178.370 176.600 -0.007 0.000 0.996 178 E CA 0.498 56.894 56.400 -0.007 0.000 0.840 178 E CB 0.117 29.813 29.700 -0.006 0.000 0.772 178 E HN 0.267 nan 8.360 nan 0.000 0.491 179 I N 0.523 121.089 120.570 -0.008 0.000 2.277 179 I HA -0.203 3.966 4.170 -0.003 0.000 0.243 179 I C 2.401 178.513 176.117 -0.008 0.000 1.094 179 I CA 0.696 61.992 61.300 -0.007 0.000 1.393 179 I CB -0.088 37.908 38.000 -0.007 0.000 1.078 179 I HN -0.102 nan 8.210 nan 0.000 0.417 180 K N 0.475 120.870 120.400 -0.010 0.000 2.148 180 K HA 0.033 4.352 4.320 -0.003 0.000 0.204 180 K C 1.789 178.383 176.600 -0.009 0.000 1.050 180 K CA 0.903 57.184 56.287 -0.010 0.000 0.942 180 K CB -0.173 32.319 32.500 -0.014 0.000 0.724 180 K HN 0.138 nan 8.250 nan 0.000 0.446 181 S N 0.597 116.292 115.700 -0.009 0.000 2.710 181 S HA 0.138 4.606 4.470 -0.003 0.000 0.224 181 S C 0.979 175.576 174.600 -0.006 0.000 0.948 181 S CA 0.255 58.451 58.200 -0.007 0.000 0.949 181 S CB 0.258 63.454 63.200 -0.007 0.000 0.778 181 S HN 0.233 nan 8.310 nan 0.000 0.498 182 K N -0.176 120.221 120.400 -0.006 0.000 2.631 182 K HA 0.319 4.637 4.320 -0.003 0.000 0.200 182 K C -0.354 176.243 176.600 -0.004 0.000 1.481 182 K CA 0.482 56.766 56.287 -0.005 0.000 1.087 182 K CB 0.553 33.050 32.500 -0.005 0.000 1.502 182 K HN 0.259 nan 8.250 nan 0.000 0.560 183 M N 2.042 121.639 119.600 -0.005 0.000 2.393 183 M HA 0.263 4.742 4.480 -0.003 0.000 0.299 183 M C -1.067 175.230 176.300 -0.004 0.000 1.103 183 M CA -0.921 54.376 55.300 -0.004 0.000 0.910 183 M CB 1.870 34.468 32.600 -0.004 0.000 1.659 183 M HN -0.062 nan 8.290 nan 0.000 0.445 184 N N 3.404 122.102 118.700 -0.003 0.000 2.801 184 N HA 0.504 5.242 4.740 -0.003 0.000 0.235 184 N C -1.727 173.781 175.510 -0.002 0.000 1.069 184 N CA -0.116 52.932 53.050 -0.003 0.000 0.946 184 N CB 1.049 39.534 38.487 -0.002 0.000 1.212 184 N HN 0.729 nan 8.380 nan 0.000 0.509 185 I N 0.439 121.007 120.570 -0.002 0.000 2.841 185 I HA 0.273 4.441 4.170 -0.003 0.000 0.298 185 I C -1.393 174.724 176.117 -0.001 0.000 1.304 185 I CA -0.586 60.714 61.300 -0.001 0.000 1.019 185 I CB 2.178 40.178 38.000 -0.000 0.000 1.282 185 I HN 0.151 nan 8.210 nan 0.000 0.432 186 D N 5.088 125.489 120.400 0.001 0.000 2.425 186 D HA 0.331 4.969 4.640 -0.003 0.000 0.247 186 D C -0.660 175.641 176.300 0.001 0.000 1.147 186 D CA 0.456 54.457 54.000 0.002 0.000 0.879 186 D CB 0.938 41.743 40.800 0.007 0.000 1.179 186 D HN 0.166 nan 8.370 nan 0.000 0.456 187 V N 3.957 123.870 119.914 -0.002 0.000 2.448 187 V HA 0.350 4.468 4.120 -0.003 0.000 0.295 187 V C 0.436 176.528 176.094 -0.002 0.000 1.025 187 V CA -0.800 61.498 62.300 -0.003 0.000 0.859 187 V CB 1.454 33.272 31.823 -0.007 0.000 0.988 187 V HN 0.378 nan 8.190 nan 0.000 0.431 188 I N 4.979 125.550 120.570 0.002 0.000 2.331 188 I HA 0.429 4.598 4.170 -0.003 0.000 0.292 188 I C -0.476 175.641 176.117 -0.000 0.000 0.998 188 I CA -0.512 60.790 61.300 0.004 0.000 1.267 188 I CB 1.722 39.730 38.000 0.012 0.000 1.386 188 I HN 0.309 nan 8.210 nan 0.000 0.476 189 V N 5.412 125.322 119.914 -0.006 0.000 2.495 189 V HA 0.876 4.995 4.120 -0.003 0.000 0.298 189 V C 0.355 176.441 176.094 -0.012 0.000 1.031 189 V CA -0.382 61.912 62.300 -0.011 0.000 0.871 189 V CB 1.327 33.138 31.823 -0.020 0.000 0.988 189 V HN 0.957 nan 8.190 nan 0.000 0.432 190 G N 3.068 111.863 108.800 -0.009 0.000 2.649 190 G HA2 0.569 4.527 3.960 -0.003 0.000 0.290 190 G HA3 0.569 4.527 3.960 -0.003 0.000 0.290 190 G C -1.681 173.217 174.900 -0.003 0.000 1.426 190 G CA -0.833 44.263 45.100 -0.007 0.000 0.794 190 G HN 0.559 nan 8.290 nan 0.000 0.483 191 N N -1.444 117.260 118.700 0.007 0.000 2.466 191 N HA 0.691 5.429 4.740 -0.003 0.000 0.294 191 N C -0.838 174.673 175.510 0.002 0.000 1.129 191 N CA -0.462 52.594 53.050 0.010 0.000 0.931 191 N CB 2.442 40.946 38.487 0.028 0.000 1.193 191 N HN 0.576 nan 8.380 nan 0.000 0.500 192 V N 0.980 120.890 119.914 -0.006 0.000 2.971 192 V HA 0.581 4.700 4.120 -0.003 0.000 0.309 192 V C -0.312 175.773 176.094 -0.015 0.000 1.130 192 V CA -0.571 61.715 62.300 -0.023 0.000 0.964 192 V CB 1.801 33.580 31.823 -0.073 0.000 1.029 192 V HN 0.531 nan 8.190 nan 0.000 0.427 193 V N 1.339 121.248 119.914 -0.008 0.000 3.497 193 V HA 0.390 4.508 4.120 -0.003 0.000 0.272 193 V C 0.625 176.702 176.094 -0.027 0.000 1.474 193 V CA 0.859 63.151 62.300 -0.015 0.000 1.025 193 V CB -0.136 31.688 31.823 0.001 0.000 0.820 193 V HN 1.000 nan 8.190 nan 0.000 0.437 194 T N -0.284 114.249 114.554 -0.034 0.000 2.928 194 T HA 0.443 4.791 4.350 -0.003 0.000 0.284 194 T C 0.923 175.574 174.700 -0.083 0.000 1.008 194 T CA 0.263 62.336 62.100 -0.044 0.000 1.057 194 T CB 1.890 70.746 68.868 -0.019 0.000 1.018 194 T HN 0.498 nan 8.240 nan 0.000 0.493 195 E N 1.355 121.518 120.200 -0.061 0.000 2.208 195 E HA -0.158 4.191 4.350 -0.003 0.000 0.193 195 E C 1.188 177.742 176.600 -0.077 0.000 0.988 195 E CA 0.916 57.281 56.400 -0.059 0.000 0.828 195 E CB -0.297 29.382 29.700 -0.035 0.000 0.763 195 E HN 0.764 nan 8.360 nan 0.000 0.478 196 E N 1.741 121.891 120.200 -0.083 0.000 2.118 196 E HA -0.093 4.256 4.350 -0.003 0.000 0.195 196 E C 2.049 178.486 176.600 -0.272 0.000 0.992 196 E CA 1.823 58.172 56.400 -0.086 0.000 0.804 196 E CB -0.340 29.364 29.700 0.007 0.000 0.741 196 E HN 0.452 nan 8.360 nan 0.000 0.458 197 A N 0.063 122.558 122.820 -0.541 0.000 1.929 197 A HA -0.116 4.202 4.320 -0.003 0.000 0.216 197 A C 2.284 179.656 177.584 -0.353 0.000 1.176 197 A CA 1.680 53.180 52.037 -0.895 0.000 0.628 197 A CB -0.759 17.745 19.000 -0.827 0.000 0.816 197 A HN 0.253 nan 8.150 nan 0.000 0.444 198 T N -0.043 114.388 114.554 -0.205 0.000 2.746 198 T HA -0.159 4.189 4.350 -0.003 0.000 0.267 198 T C 1.969 176.632 174.700 -0.062 0.000 1.039 198 T CA 1.667 63.707 62.100 -0.101 0.000 1.142 198 T CB -0.183 68.651 68.868 -0.057 0.000 0.866 198 T HN 0.604 nan 8.240 nan 0.000 0.444 199 K N 1.060 121.433 120.400 -0.046 0.000 2.002 199 K HA -0.139 4.180 4.320 -0.003 0.000 0.209 199 K C 2.374 178.953 176.600 -0.034 0.000 1.048 199 K CA 1.450 57.740 56.287 0.004 0.000 0.930 199 K CB -0.090 32.428 32.500 0.030 0.000 0.714 199 K HN 0.320 nan 8.250 nan 0.000 0.438 200 E N 0.463 120.638 120.200 -0.042 0.000 2.118 200 E HA -0.192 4.157 4.350 -0.003 0.000 0.195 200 E C 2.114 178.696 176.600 -0.030 0.000 0.992 200 E CA 1.249 57.645 56.400 -0.006 0.000 0.804 200 E CB -0.036 29.717 29.700 0.089 0.000 0.741 200 E HN 0.353 nan 8.360 nan 0.000 0.458 201 L N 0.361 121.550 121.223 -0.056 0.000 2.056 201 L HA -0.157 4.181 4.340 -0.003 0.000 0.207 201 L C 2.417 179.237 176.870 -0.083 0.000 1.078 201 L CA 0.736 55.542 54.840 -0.056 0.000 0.749 201 L CB -0.287 41.736 42.059 -0.059 0.000 0.901 201 L HN 0.144 nan 8.230 nan 0.000 0.433 202 I N -0.253 120.247 120.570 -0.118 0.000 2.252 202 I HA -0.263 3.906 4.170 -0.003 0.000 0.245 202 I C 2.421 178.391 176.117 -0.244 0.000 1.102 202 I CA 1.268 62.443 61.300 -0.208 0.000 1.385 202 I CB -0.290 37.525 38.000 -0.310 0.000 1.064 202 I HN 0.259 nan 8.210 nan 0.000 0.414 203 E N 0.889 120.973 120.200 -0.193 0.000 2.085 203 E HA -0.238 4.110 4.350 -0.003 0.000 0.194 203 E C 1.466 178.005 176.600 -0.100 0.000 0.994 203 E CA 1.522 57.834 56.400 -0.146 0.000 0.801 203 E CB -0.257 29.396 29.700 -0.077 0.000 0.743 203 E HN 0.556 nan 8.360 nan 0.000 0.453 204 N N -0.896 117.759 118.700 -0.075 0.000 2.461 204 N HA 0.050 4.789 4.740 -0.003 0.000 0.188 204 N C 0.261 175.737 175.510 -0.057 0.000 1.134 204 N CA 0.471 53.490 53.050 -0.052 0.000 0.878 204 N CB 1.002 39.470 38.487 -0.031 0.000 0.972 204 N HN 0.204 nan 8.380 nan 0.000 0.456 205 G N -0.232 108.519 108.800 -0.082 0.000 2.215 205 G HA2 -0.153 3.805 3.960 -0.003 0.000 0.198 205 G HA3 -0.153 3.805 3.960 -0.003 0.000 0.198 205 G C -0.108 174.755 174.900 -0.061 0.000 1.047 205 G CA -0.170 44.885 45.100 -0.074 0.000 0.747 205 G HN 0.448 nan 8.290 nan 0.000 0.495 206 A N -0.083 122.695 122.820 -0.069 0.000 2.366 206 A HA 0.623 4.942 4.320 -0.003 0.000 0.272 206 A C 0.979 178.536 177.584 -0.045 0.000 1.135 206 A CA 0.295 52.302 52.037 -0.049 0.000 0.804 206 A CB 0.421 19.392 19.000 -0.048 0.000 1.064 206 A HN 0.252 nan 8.150 nan 0.000 0.499 207 D N 1.678 122.064 120.400 -0.023 0.000 2.360 207 D HA 0.187 4.826 4.640 -0.003 0.000 0.210 207 D C 0.665 176.969 176.300 0.008 0.000 1.047 207 D CA 1.108 55.103 54.000 -0.008 0.000 0.854 207 D CB 0.721 41.520 40.800 -0.002 0.000 0.936 207 D HN 0.682 nan 8.370 nan 0.000 0.514 208 G N 0.717 109.520 108.800 0.004 0.000 2.766 208 G HA2 0.438 4.396 3.960 -0.003 0.000 0.297 208 G HA3 0.438 4.396 3.960 -0.003 0.000 0.297 208 G C -1.226 173.677 174.900 0.005 0.000 1.431 208 G CA -0.460 44.649 45.100 0.015 0.000 1.042 208 G HN -0.110 nan 8.290 nan 0.000 0.542 209 I N 1.424 122.000 120.570 0.009 0.000 2.355 209 I HA 0.374 4.543 4.170 -0.003 0.000 0.288 209 I C 0.088 176.207 176.117 0.004 0.000 0.999 209 I CA -0.957 60.341 61.300 -0.003 0.000 1.163 209 I CB 1.559 39.552 38.000 -0.012 0.000 1.316 209 I HN 0.417 nan 8.210 nan 0.000 0.454 210 K N 5.822 126.223 120.400 0.002 0.000 2.264 210 K HA 0.494 4.812 4.320 -0.003 0.000 0.277 210 K C -0.971 175.631 176.600 0.005 0.000 1.067 210 K CA -0.367 55.926 56.287 0.010 0.000 0.900 210 K CB 1.001 33.509 32.500 0.014 0.000 1.124 210 K HN 0.367 nan 8.250 nan 0.000 0.469 211 V N 2.859 122.778 119.914 0.008 0.000 2.407 211 V HA 0.655 4.774 4.120 -0.003 0.000 0.278 211 V C 0.396 176.498 176.094 0.013 0.000 1.037 211 V CA -0.363 61.937 62.300 0.001 0.000 0.900 211 V CB 1.383 33.199 31.823 -0.012 0.000 0.983 211 V HN 0.969 nan 8.190 nan 0.000 0.459 212 G N 5.524 114.331 108.800 0.011 0.000 2.864 212 G HA2 0.232 4.190 3.960 -0.003 0.000 0.223 212 G HA3 0.232 4.190 3.960 -0.003 0.000 0.223 212 G C -1.195 173.719 174.900 0.023 0.000 3.561 212 G CA -0.658 44.454 45.100 0.019 0.000 0.548 212 G HN 0.545 nan 8.290 nan 0.000 0.377 213 I N 2.169 122.750 120.570 0.019 0.000 2.439 213 I HA 0.714 4.883 4.170 -0.003 0.000 0.285 213 I C 0.987 177.111 176.117 0.011 0.000 1.021 213 I CA 0.355 61.672 61.300 0.028 0.000 1.091 213 I CB 1.611 39.643 38.000 0.052 0.000 1.242 213 I HN 0.922 nan 8.210 nan 0.000 0.439 214 G N 7.180 115.987 108.800 0.011 0.000 2.134 214 G HA2 -0.119 3.840 3.960 -0.003 0.000 0.225 214 G HA3 -0.119 3.840 3.960 -0.003 0.000 0.225 214 G C -2.650 172.255 174.900 0.007 0.000 1.944 214 G CA -0.698 44.403 45.100 0.002 0.000 1.512 214 G HN 0.419 nan 8.290 nan 0.000 0.493 215 P HA 0.516 nan 4.420 nan 0.000 0.271 215 P C 0.188 177.514 177.300 0.044 0.000 1.233 215 P CA 1.429 64.545 63.100 0.028 0.000 0.764 215 P CB 0.983 32.700 31.700 0.028 0.000 0.825 221 T N 2.200 116.755 114.554 0.001 0.000 2.867 221 T HA -0.003 4.345 4.350 -0.003 0.000 0.268 221 T C 1.920 176.617 174.700 -0.005 0.000 1.057 221 T CA 1.098 63.197 62.100 -0.002 0.000 1.136 221 T CB -0.199 68.670 68.868 0.002 0.000 0.874 221 T HN 0.440 nan 8.240 nan 0.000 0.466 222 R N 0.149 120.648 120.500 -0.002 0.000 2.189 222 R HA 0.142 4.481 4.340 -0.003 0.000 0.223 222 R C 1.953 178.250 176.300 -0.004 0.000 1.092 222 R CA 0.869 56.967 56.100 -0.004 0.000 0.989 222 R CB -0.290 30.009 30.300 -0.001 0.000 0.876 222 R HN 0.444 nan 8.270 nan 0.000 0.457 223 I N -1.189 119.379 120.570 -0.003 0.000 2.685 223 I HA -0.098 4.070 4.170 -0.003 0.000 0.251 223 I C 1.999 178.113 176.117 -0.004 0.000 1.102 223 I CA 0.356 61.655 61.300 -0.002 0.000 1.442 223 I CB -0.071 37.929 38.000 -0.000 0.000 1.194 223 I HN -0.150 nan 8.210 nan 0.000 0.448 224 V N 1.132 121.043 119.914 -0.005 0.000 2.270 224 V HA -0.178 3.940 4.120 -0.003 0.000 0.245 224 V C 2.490 178.578 176.094 -0.010 0.000 1.043 224 V CA 2.251 64.547 62.300 -0.006 0.000 1.014 224 V CB -0.797 31.023 31.823 -0.006 0.000 0.645 224 V HN 0.477 nan 8.190 nan 0.000 0.447 225 A N -1.065 121.747 122.820 -0.013 0.000 2.044 225 A HA 0.416 4.735 4.320 -0.003 0.000 0.213 225 A C 1.909 179.482 177.584 -0.019 0.000 1.169 225 A CA 1.034 53.059 52.037 -0.020 0.000 0.724 225 A CB -0.224 18.760 19.000 -0.027 0.000 0.840 225 A HN 1.326 nan 8.150 nan 0.000 0.463 226 G N -0.890 107.901 108.800 -0.015 0.000 2.225 226 G HA2 -0.110 3.848 3.960 -0.003 0.000 0.264 226 G HA3 -0.110 3.848 3.960 -0.003 0.000 0.264 226 G C -0.120 174.770 174.900 -0.017 0.000 1.060 226 G CA 0.308 45.400 45.100 -0.013 0.000 0.833 226 G HN 0.979 nan 8.290 nan 0.000 0.498 227 V N -0.578 119.325 119.914 -0.019 0.000 2.735 227 V HA 1.007 5.125 4.120 -0.003 0.000 0.310 227 V C 0.627 176.713 176.094 -0.013 0.000 1.061 227 V CA 0.320 62.606 62.300 -0.022 0.000 0.913 227 V CB 1.818 33.617 31.823 -0.039 0.000 1.005 227 V HN 1.788 nan 8.190 nan 0.000 0.428 228 G N 2.467 111.261 108.800 -0.010 0.000 2.339 228 G HA2 0.437 4.396 3.960 -0.003 0.000 0.302 228 G HA3 0.437 4.396 3.960 -0.003 0.000 0.302 228 G C -2.151 172.743 174.900 -0.011 0.000 1.425 228 G CA -0.453 44.644 45.100 -0.005 0.000 0.899 228 G HN 0.675 nan 8.290 nan 0.000 0.619 229 V N 2.157 122.061 119.914 -0.016 0.000 2.577 229 V HA 0.600 4.718 4.120 -0.003 0.000 0.303 229 V C -2.027 174.034 176.094 -0.056 0.000 1.042 229 V CA -1.419 60.862 62.300 -0.031 0.000 0.872 229 V CB 2.345 34.153 31.823 -0.026 0.000 0.998 229 V HN 0.714 nan 8.190 nan 0.000 0.423 230 P HA -0.003 nan 4.420 nan 0.000 0.264 230 P C 0.296 177.485 177.300 -0.186 0.000 1.183 230 P CA 0.276 63.303 63.100 -0.121 0.000 0.763 230 P CB 1.019 32.650 31.700 -0.116 0.000 0.807 231 Q N 2.822 122.451 119.800 -0.286 0.000 2.077 231 Q HA -0.168 4.170 4.340 -0.003 0.000 0.206 231 Q C 1.812 177.581 176.000 -0.385 0.000 0.989 231 Q CA 1.900 57.485 55.803 -0.363 0.000 0.853 231 Q CB -0.551 27.839 28.738 -0.580 0.000 0.907 231 Q HN 0.400 nan 8.270 nan 0.000 0.418 232 I N -0.175 120.101 120.570 -0.490 0.000 2.179 232 I HA -0.245 3.923 4.170 -0.003 0.000 0.242 232 I C 1.940 177.938 176.117 -0.198 0.000 1.088 232 I CA 1.846 62.930 61.300 -0.359 0.000 1.357 232 I CB -1.589 36.168 38.000 -0.406 0.000 1.051 232 I HN 0.251 nan 8.210 nan 0.000 0.409 233 T N 1.178 115.634 114.554 -0.163 0.000 2.915 233 T HA -0.021 4.327 4.350 -0.003 0.000 0.269 233 T C 2.015 176.667 174.700 -0.079 0.000 1.071 233 T CA 1.155 63.201 62.100 -0.090 0.000 1.132 233 T CB -0.210 68.617 68.868 -0.069 0.000 0.878 233 T HN 0.431 nan 8.240 nan 0.000 0.479 234 A N 1.325 124.085 122.820 -0.099 0.000 1.897 234 A HA 0.091 4.410 4.320 -0.003 0.000 0.215 234 A C 2.229 179.770 177.584 -0.072 0.000 1.181 234 A CA 0.905 52.896 52.037 -0.076 0.000 0.620 234 A CB -0.618 18.337 19.000 -0.075 0.000 0.821 234 A HN 0.500 nan 8.150 nan 0.000 0.443 235 I N -0.723 119.795 120.570 -0.086 0.000 2.315 235 I HA -0.201 3.967 4.170 -0.003 0.000 0.248 235 I C 2.459 178.525 176.117 -0.084 0.000 1.117 235 I CA 1.491 62.746 61.300 -0.076 0.000 1.404 235 I CB -0.263 37.699 38.000 -0.063 0.000 1.071 235 I HN 0.446 nan 8.210 nan 0.000 0.419 236 E N 1.214 121.370 120.200 -0.072 0.000 2.110 236 E HA -0.219 4.129 4.350 -0.003 0.000 0.193 236 E C 2.109 178.673 176.600 -0.059 0.000 0.988 236 E CA 1.188 57.556 56.400 -0.054 0.000 0.804 236 E CB 0.192 29.885 29.700 -0.012 0.000 0.745 236 E HN 0.376 nan 8.360 nan 0.000 0.458 237 K N -0.525 119.843 120.400 -0.054 0.000 2.137 237 K HA -0.021 4.297 4.320 -0.003 0.000 0.202 237 K C 2.206 178.772 176.600 -0.056 0.000 1.052 237 K CA 0.873 57.131 56.287 -0.048 0.000 0.961 237 K CB 0.043 32.520 32.500 -0.038 0.000 0.741 237 K HN 0.233 nan 8.250 nan 0.000 0.452 238 C N 0.609 119.871 119.300 -0.063 0.000 2.450 238 C HA 0.014 4.472 4.460 -0.003 0.000 0.279 238 C C 2.757 177.702 174.990 -0.075 0.000 1.335 238 C CA 0.627 59.608 59.018 -0.061 0.000 1.749 238 C CB -0.463 27.242 27.740 -0.057 0.000 1.963 238 C HN 0.425 nan 8.230 nan 0.000 0.501 239 S N 1.554 117.187 115.700 -0.112 0.000 2.383 239 S HA -0.138 4.331 4.470 -0.003 0.000 0.227 239 S C 2.065 176.572 174.600 -0.156 0.000 1.026 239 S CA 1.596 59.691 58.200 -0.175 0.000 0.981 239 S CB -0.396 62.638 63.200 -0.276 0.000 0.818 239 S HN 0.855 nan 8.310 nan 0.000 0.472 240 S N 1.083 116.711 115.700 -0.119 0.000 2.442 240 S HA 0.024 4.492 4.470 -0.003 0.000 0.236 240 S C 1.499 176.049 174.600 -0.084 0.000 1.007 240 S CA 1.015 59.155 58.200 -0.100 0.000 0.965 240 S CB -0.583 62.572 63.200 -0.074 0.000 0.773 240 S HN 0.498 nan 8.310 nan 0.000 0.504 241 V N -0.965 118.915 119.914 -0.057 0.000 3.427 241 V HA 0.864 4.982 4.120 -0.003 0.000 0.305 241 V C 1.788 177.919 176.094 0.061 0.000 1.412 241 V CA 0.489 62.781 62.300 -0.013 0.000 1.086 241 V CB -0.316 31.511 31.823 0.007 0.000 0.964 241 V HN 0.576 nan 8.190 nan 0.000 0.439 242 A N -0.520 122.314 122.820 0.023 0.000 2.140 242 A HA 0.243 4.561 4.320 -0.003 0.000 0.199 242 A C 2.167 179.789 177.584 0.062 0.000 1.416 242 A CA 1.304 53.410 52.037 0.115 0.000 1.018 242 A CB -0.062 18.969 19.000 0.051 0.000 1.117 242 A HN 0.975 nan 8.150 nan 0.000 0.480 243 S N 0.476 116.137 115.700 -0.065 0.000 2.522 243 S HA -0.025 4.443 4.470 -0.003 0.000 0.227 243 S C 1.577 176.128 174.600 -0.083 0.000 0.986 243 S CA 1.057 59.210 58.200 -0.079 0.000 0.929 243 S CB -0.242 62.844 63.200 -0.190 0.000 0.769 243 S HN 0.503 nan 8.310 nan 0.000 0.529 244 K N 0.417 120.697 120.400 -0.199 0.000 2.032 244 K HA 0.029 4.348 4.320 -0.003 0.000 0.209 244 K C 0.206 176.545 176.600 -0.435 0.000 1.048 244 K CA 1.155 57.206 56.287 -0.394 0.000 0.927 244 K CB -0.200 31.901 32.500 -0.666 0.000 0.712 244 K HN 0.453 nan 8.250 nan 0.000 0.441 245 F N -0.924 119.029 119.950 0.005 0.000 2.272 245 F HA 0.289 4.814 4.527 -0.002 0.000 0.316 245 F C 1.733 177.553 175.800 0.033 0.000 1.068 245 F CA -0.851 57.159 58.000 0.015 0.000 1.114 245 F CB 0.159 39.163 39.000 0.007 0.000 1.611 245 F HN -0.124 nan 8.300 nan 0.000 0.519 246 G N 0.539 109.495 108.800 0.260 0.000 3.448 246 G HA2 0.229 4.187 3.960 -0.003 0.000 0.261 246 G HA3 0.229 4.187 3.960 -0.003 0.000 0.261 246 G C -0.045 174.947 174.900 0.152 0.000 1.173 246 G CA -0.056 45.147 45.100 0.172 0.000 0.835 246 G HN 0.158 nan 8.290 nan 0.000 0.534 247 I N 1.937 122.605 120.570 0.163 0.000 2.379 247 I HA 0.260 4.428 4.170 -0.003 0.000 0.290 247 I C -2.239 173.940 176.117 0.102 0.000 1.063 247 I CA -3.096 58.269 61.300 0.108 0.000 1.351 247 I CB 0.757 38.806 38.000 0.080 0.000 1.410 247 I HN -0.082 nan 8.210 nan 0.000 0.505 248 P HA 0.372 nan 4.420 nan 0.000 0.276 248 P C -0.557 176.786 177.300 0.072 0.000 1.244 248 P CA -0.398 62.774 63.100 0.121 0.000 0.801 248 P CB 0.891 32.668 31.700 0.129 0.000 1.006 249 I N 1.958 122.568 120.570 0.066 0.000 2.378 249 I HA 0.257 4.425 4.170 -0.003 0.000 0.291 249 I C -0.199 175.954 176.117 0.059 0.000 0.992 249 I CA -0.251 61.069 61.300 0.032 0.000 1.154 249 I CB 0.950 38.937 38.000 -0.020 0.000 1.315 249 I HN 0.136 nan 8.210 nan 0.000 0.448 250 I N 6.392 126.990 120.570 0.046 0.000 2.306 250 I HA 0.416 4.584 4.170 -0.003 0.000 0.288 250 I C 0.485 176.633 176.117 0.052 0.000 1.036 250 I CA -0.194 61.139 61.300 0.054 0.000 1.221 250 I CB 1.151 39.176 38.000 0.043 0.000 1.385 250 I HN 0.618 nan 8.210 nan 0.000 0.472 251 A N 4.433 127.296 122.820 0.072 0.000 2.444 251 A HA 0.281 4.600 4.320 -0.003 0.000 0.287 251 A C -0.193 177.444 177.584 0.089 0.000 1.195 251 A CA -0.080 52.012 52.037 0.091 0.000 0.858 251 A CB -0.284 18.802 19.000 0.143 0.000 1.117 251 A HN 0.648 nan 8.150 nan 0.000 0.521 252 D N 2.261 122.705 120.400 0.073 0.000 2.414 252 D HA 0.528 5.166 4.640 -0.003 0.000 0.232 252 D C 0.339 176.682 176.300 0.072 0.000 1.070 252 D CA 1.212 55.248 54.000 0.060 0.000 0.839 252 D CB 0.738 41.562 40.800 0.040 0.000 1.079 252 D HN 1.220 nan 8.370 nan 0.000 0.521 253 G N 1.779 110.625 108.800 0.076 0.000 2.692 253 G HA2 0.414 4.372 3.960 -0.003 0.000 0.686 253 G HA3 0.414 4.372 3.960 -0.003 0.000 0.686 253 G C 0.698 175.696 174.900 0.164 0.000 1.243 253 G CA -0.021 45.127 45.100 0.080 0.000 0.782 253 G HN 1.456 nan 8.290 nan 0.000 0.625 254 G N -0.950 107.931 108.800 0.136 0.000 2.195 254 G HA2 -0.086 3.873 3.960 -0.003 0.000 0.246 254 G HA3 -0.086 3.873 3.960 -0.003 0.000 0.246 254 G C 0.534 175.479 174.900 0.075 0.000 0.984 254 G CA 0.529 45.773 45.100 0.240 0.000 0.633 254 G HN 1.738 nan 8.290 nan 0.000 0.525 255 I N 0.876 121.394 120.570 -0.086 0.000 2.452 255 I HA 0.387 4.556 4.170 -0.003 0.000 0.287 255 I C 1.335 177.305 176.117 -0.244 0.000 1.079 255 I CA 0.342 61.473 61.300 -0.282 0.000 1.387 255 I CB 0.885 38.755 38.000 -0.217 0.000 1.404 255 I HN 0.208 nan 8.210 nan 0.000 0.522 256 R N 3.997 124.294 120.500 -0.337 0.000 2.492 256 R HA 0.235 4.573 4.340 -0.003 0.000 0.219 256 R C -0.570 175.282 176.300 -0.748 0.000 0.886 256 R CA 0.061 55.846 56.100 -0.525 0.000 1.003 256 R CB 0.842 30.774 30.300 -0.614 0.000 1.345 256 R HN 0.501 nan 8.270 nan 0.000 0.631 257 Y N -0.755 119.464 120.300 -0.135 0.000 2.576 257 Y HA 0.114 4.663 4.550 -0.003 0.000 0.346 257 Y C 1.411 177.232 175.900 -0.132 0.000 1.018 257 Y CA -0.822 57.212 58.100 -0.109 0.000 1.050 257 Y CB 1.849 40.257 38.460 -0.086 0.000 1.280 257 Y HN -0.110 nan 8.280 nan 0.000 0.474 258 S N -0.598 115.150 115.700 0.080 0.000 2.419 258 S HA -0.159 4.309 4.470 -0.003 0.000 0.235 258 S C 1.873 176.464 174.600 -0.015 0.000 1.019 258 S CA 1.246 59.449 58.200 0.004 0.000 0.982 258 S CB -0.828 62.377 63.200 0.008 0.000 0.789 258 S HN 1.015 nan 8.310 nan 0.000 0.490 259 G N 1.712 110.515 108.800 0.004 0.000 2.422 259 G HA2 -0.141 3.818 3.960 -0.003 0.000 0.218 259 G HA3 -0.141 3.818 3.960 -0.003 0.000 0.218 259 G C 1.067 175.936 174.900 -0.052 0.000 1.140 259 G CA 0.866 45.956 45.100 -0.016 0.000 0.775 259 G HN 0.502 nan 8.290 nan 0.000 0.545 260 D N 0.535 120.847 120.400 -0.147 0.000 2.219 260 D HA -0.033 4.606 4.640 -0.003 0.000 0.205 260 D C 2.475 178.565 176.300 -0.351 0.000 0.970 260 D CA 0.249 53.989 54.000 -0.433 0.000 0.851 260 D CB -0.040 40.223 40.800 -0.895 0.000 0.943 260 D HN 0.377 nan 8.370 nan 0.000 0.488 261 I N 0.916 121.372 120.570 -0.190 0.000 2.179 261 I HA -0.173 3.995 4.170 -0.003 0.000 0.242 261 I C 2.568 178.691 176.117 0.010 0.000 1.088 261 I CA 1.422 62.675 61.300 -0.078 0.000 1.357 261 I CB -0.493 37.475 38.000 -0.053 0.000 1.051 261 I HN 0.023 nan 8.210 nan 0.000 0.409 262 G N 0.770 109.580 108.800 0.016 0.000 2.418 262 G HA2 -0.229 3.729 3.960 -0.003 0.000 0.217 262 G HA3 -0.229 3.729 3.960 -0.003 0.000 0.217 262 G C 1.728 176.689 174.900 0.102 0.000 1.158 262 G CA 0.603 45.738 45.100 0.059 0.000 0.771 262 G HN 0.307 nan 8.290 nan 0.000 0.545 263 K N 0.542 121.006 120.400 0.106 0.000 2.032 263 K HA -0.033 4.285 4.320 -0.003 0.000 0.209 263 K C 2.966 179.699 176.600 0.222 0.000 1.048 263 K CA 1.172 57.560 56.287 0.169 0.000 0.927 263 K CB -0.266 32.383 32.500 0.247 0.000 0.712 263 K HN 0.276 nan 8.250 nan 0.000 0.441 264 A N 1.367 124.372 122.820 0.309 0.000 1.898 264 A HA -0.110 4.209 4.320 -0.003 0.000 0.216 264 A C 2.145 179.846 177.584 0.196 0.000 1.181 264 A CA 1.184 53.401 52.037 0.301 0.000 0.620 264 A CB -0.584 18.640 19.000 0.373 0.000 0.819 264 A HN 0.148 nan 8.150 nan 0.000 0.442 265 L N -0.824 120.518 121.223 0.198 0.000 2.056 265 L HA -0.166 4.172 4.340 -0.003 0.000 0.207 265 L C 3.057 180.130 176.870 0.339 0.000 1.078 265 L CA 1.054 56.049 54.840 0.259 0.000 0.749 265 L CB -0.554 41.626 42.059 0.202 0.000 0.901 265 L HN 0.425 nan 8.230 nan 0.000 0.433 266 A N -0.532 122.442 122.820 0.256 0.000 2.019 266 A HA -0.111 4.207 4.320 -0.003 0.000 0.219 266 A C 2.307 180.031 177.584 0.233 0.000 1.164 266 A CA 1.389 53.590 52.037 0.273 0.000 0.644 266 A CB -0.618 18.506 19.000 0.205 0.000 0.805 266 A HN 0.213 nan 8.150 nan 0.000 0.449 267 V N -1.455 118.551 119.914 0.152 0.000 2.548 267 V HA 0.147 4.265 4.120 -0.003 0.000 0.249 267 V C 1.875 177.929 176.094 -0.067 0.000 1.055 267 V CA 1.836 64.182 62.300 0.077 0.000 1.065 267 V CB 0.012 31.856 31.823 0.034 0.000 0.681 267 V HN 0.873 nan 8.190 nan 0.000 0.462 268 G N -1.641 107.065 108.800 -0.156 0.000 4.106 268 G HA2 0.218 4.176 3.960 -0.003 0.000 0.220 268 G HA3 0.218 4.176 3.960 -0.003 0.000 0.220 268 G C 0.102 174.742 174.900 -0.434 0.000 0.853 268 G CA 0.057 44.823 45.100 -0.555 0.000 0.920 268 G HN 0.669 nan 8.290 nan 0.000 0.715 269 A N 0.401 123.204 122.820 -0.027 0.000 2.302 269 A HA 0.796 5.115 4.320 -0.003 0.000 0.285 269 A C 1.256 179.059 177.584 0.366 0.000 1.105 269 A CA 0.750 52.855 52.037 0.113 0.000 0.816 269 A CB 1.071 20.142 19.000 0.118 0.000 1.067 269 A HN 0.530 nan 8.150 nan 0.000 0.489 270 S N -0.217 115.679 115.700 0.326 0.000 2.483 270 S HA 0.167 4.636 4.470 -0.003 0.000 0.221 270 S C 0.581 175.294 174.600 0.188 0.000 1.030 270 S CA 0.658 59.072 58.200 0.356 0.000 0.925 270 S CB -0.045 63.351 63.200 0.328 0.000 0.795 270 S HN 1.188 nan 8.310 nan 0.000 0.511 271 S N 0.723 116.509 115.700 0.144 0.000 2.537 271 S HA 0.675 5.144 4.470 -0.003 0.000 0.270 271 S C -0.935 173.716 174.600 0.084 0.000 1.142 271 S CA -0.978 57.279 58.200 0.095 0.000 0.870 271 S CB 1.764 65.007 63.200 0.073 0.000 1.112 271 S HN 0.267 nan 8.310 nan 0.000 0.466 272 V N -0.164 119.787 119.914 0.063 0.000 2.513 272 V HA 0.710 4.829 4.120 -0.003 0.000 0.299 272 V C -0.286 175.828 176.094 0.034 0.000 1.035 272 V CA -0.871 61.461 62.300 0.054 0.000 0.889 272 V CB 1.439 33.284 31.823 0.038 0.000 0.988 272 V HN 1.065 nan 8.190 nan 0.000 0.440 273 M N 6.222 125.844 119.600 0.036 0.000 2.088 273 M HA 0.616 5.095 4.480 -0.003 0.000 0.346 273 M C -0.736 175.570 176.300 0.010 0.000 1.111 273 M CA -0.696 54.618 55.300 0.024 0.000 1.017 273 M CB 0.890 33.508 32.600 0.029 0.000 1.568 273 M HN 0.894 nan 8.290 nan 0.000 0.445 274 I N 1.448 122.016 120.570 -0.003 0.000 2.412 274 I HA 0.799 4.967 4.170 -0.003 0.000 0.296 274 I C 0.204 176.310 176.117 -0.019 0.000 0.987 274 I CA -0.529 60.758 61.300 -0.021 0.000 1.180 274 I CB 1.755 39.734 38.000 -0.035 0.000 1.340 274 I HN 0.698 nan 8.210 nan 0.000 0.455 275 G N 2.809 111.593 108.800 -0.027 0.000 2.531 275 G HA2 -0.011 3.947 3.960 -0.003 0.000 0.210 275 G HA3 -0.011 3.947 3.960 -0.003 0.000 0.210 275 G C 1.173 176.055 174.900 -0.031 0.000 1.547 275 G CA 0.610 45.695 45.100 -0.025 0.000 0.740 275 G HN 0.692 nan 8.290 nan 0.000 0.611 276 S N 0.814 116.491 115.700 -0.039 0.000 2.442 276 S HA -0.018 4.450 4.470 -0.003 0.000 0.236 276 S C 2.277 176.848 174.600 -0.047 0.000 1.007 276 S CA 1.113 59.291 58.200 -0.037 0.000 0.965 276 S CB -0.453 62.721 63.200 -0.042 0.000 0.773 276 S HN 0.344 nan 8.310 nan 0.000 0.504 277 I N 0.531 121.062 120.570 -0.064 0.000 2.676 277 I HA 0.026 4.195 4.170 -0.003 0.000 0.259 277 I C 1.749 177.833 176.117 -0.054 0.000 1.194 277 I CA 0.981 62.238 61.300 -0.071 0.000 1.473 277 I CB -0.306 37.644 38.000 -0.084 0.000 1.096 277 I HN 0.270 nan 8.210 nan 0.000 0.443 278 L N 0.246 121.445 121.223 -0.039 0.000 2.693 278 L HA 0.306 4.645 4.340 -0.003 0.000 0.235 278 L C 2.446 179.308 176.870 -0.014 0.000 1.127 278 L CA -0.064 54.758 54.840 -0.030 0.000 0.914 278 L CB -0.051 41.996 42.059 -0.021 0.000 1.193 278 L HN 0.119 nan 8.230 nan 0.000 0.502 279 A N 0.483 123.301 122.820 -0.004 0.000 1.933 279 A HA -0.076 4.243 4.320 -0.003 0.000 0.218 279 A C 2.086 179.709 177.584 0.065 0.000 1.175 279 A CA 1.802 53.861 52.037 0.036 0.000 0.628 279 A CB -0.597 18.428 19.000 0.040 0.000 0.814 279 A HN 0.404 nan 8.150 nan 0.000 0.444 280 G N -0.670 108.142 108.800 0.018 0.000 3.233 280 G HA2 0.315 4.273 3.960 -0.003 0.000 0.234 280 G HA3 0.315 4.273 3.960 -0.003 0.000 0.234 280 G C 0.704 175.574 174.900 -0.050 0.000 1.137 280 G CA 0.660 45.769 45.100 0.014 0.000 0.763 280 G HN 0.599 nan 8.290 nan 0.000 0.549 281 T N -1.945 112.570 114.554 -0.064 0.000 2.868 281 T HA 0.260 4.609 4.350 -0.003 0.000 0.292 281 T C 1.103 175.817 174.700 0.024 0.000 1.028 281 T CA -0.117 61.919 62.100 -0.107 0.000 1.059 281 T CB 2.114 70.935 68.868 -0.079 0.000 0.991 281 T HN 0.022 nan 8.240 nan 0.000 0.531 282 E N 0.425 120.667 120.200 0.070 0.000 2.153 282 E HA -0.136 4.212 4.350 -0.003 0.000 0.194 282 E C 1.733 178.370 176.600 0.063 0.000 0.988 282 E CA 1.321 57.831 56.400 0.183 0.000 0.811 282 E CB -0.210 29.610 29.700 0.199 0.000 0.746 282 E HN 0.790 nan 8.360 nan 0.000 0.466 283 E N -0.077 120.135 120.200 0.019 0.000 2.371 283 E HA 0.027 4.375 4.350 -0.003 0.000 0.194 283 E C 0.364 176.948 176.600 -0.027 0.000 1.012 283 E CA 0.527 56.917 56.400 -0.016 0.000 0.860 283 E CB 0.117 29.806 29.700 -0.019 0.000 0.811 283 E HN 0.238 nan 8.360 nan 0.000 0.502 284 S N 0.729 116.431 115.700 0.003 0.000 2.603 284 S HA 0.321 4.789 4.470 -0.003 0.000 0.268 284 S C -2.446 172.173 174.600 0.031 0.000 1.317 284 S CA -1.611 56.601 58.200 0.020 0.000 1.012 284 S CB 0.968 64.194 63.200 0.044 0.000 0.926 284 S HN -0.240 nan 8.310 nan 0.000 0.539 285 P HA 0.498 nan 4.420 nan 0.000 0.269 285 P C 0.513 177.867 177.300 0.089 0.000 1.217 285 P CA 0.822 63.970 63.100 0.081 0.000 0.783 285 P CB 0.030 31.804 31.700 0.124 0.000 0.898 286 G N 0.416 109.186 108.800 -0.050 0.000 2.423 286 G HA2 0.031 3.989 3.960 -0.003 0.000 0.684 286 G HA3 0.031 3.989 3.960 -0.003 0.000 0.684 286 G C -1.722 172.963 174.900 -0.358 0.000 1.309 286 G CA -0.826 44.078 45.100 -0.327 0.000 0.950 286 G HN 0.467 nan 8.290 nan 0.000 0.587 287 E N -0.164 119.663 120.200 -0.621 0.000 2.288 287 E HA 0.531 4.880 4.350 -0.003 0.000 0.268 287 E C -0.487 175.926 176.600 -0.312 0.000 0.885 287 E CA -1.006 55.114 56.400 -0.467 0.000 0.767 287 E CB 1.912 31.295 29.700 -0.528 0.000 1.220 287 E HN 0.470 nan 8.360 nan 0.000 0.427 288 K N 1.905 122.214 120.400 -0.150 0.000 2.326 288 K HA 0.153 4.471 4.320 -0.003 0.000 0.275 288 K C -0.341 176.294 176.600 0.059 0.000 1.018 288 K CA 0.073 56.298 56.287 -0.103 0.000 0.962 288 K CB 0.434 32.803 32.500 -0.218 0.000 0.953 288 K HN 0.479 nan 8.250 nan 0.000 0.475 289 E N -0.611 119.646 120.200 0.096 0.000 2.372 289 E HA 0.574 4.922 4.350 -0.003 0.000 0.279 289 E C -1.486 175.178 176.600 0.106 0.000 0.946 289 E CA -1.178 55.293 56.400 0.119 0.000 0.769 289 E CB 0.947 30.746 29.700 0.165 0.000 1.230 289 E HN 0.301 nan 8.360 nan 0.000 0.442 290 L N 2.555 123.819 121.223 0.068 0.000 2.265 290 L HA 0.724 5.062 4.340 -0.003 0.000 0.289 290 L C -0.288 176.633 176.870 0.085 0.000 1.033 290 L CA -0.607 54.281 54.840 0.080 0.000 0.814 290 L CB 0.155 42.235 42.059 0.036 0.000 1.203 290 L HN 0.618 nan 8.230 nan 0.000 0.423 291 I N 4.451 125.117 120.570 0.161 0.000 2.420 291 I HA 0.655 4.824 4.170 -0.003 0.000 0.282 291 I C 1.221 177.410 176.117 0.120 0.000 1.019 291 I CA 0.371 61.722 61.300 0.086 0.000 1.130 291 I CB 1.276 39.244 38.000 -0.054 0.000 1.262 291 I HN 1.017 nan 8.210 nan 0.000 0.454 292 G N 5.546 114.383 108.800 0.061 0.000 5.306 292 G HA2 -0.347 3.611 3.960 -0.003 0.000 0.318 292 G HA3 -0.347 3.611 3.960 -0.003 0.000 0.318 292 G C 0.592 175.530 174.900 0.062 0.000 1.413 292 G CA 0.730 45.866 45.100 0.059 0.000 0.981 292 G HN 0.730 nan 8.290 nan 0.000 0.788 293 D N -0.611 119.841 120.400 0.087 0.000 2.345 293 D HA 0.175 4.814 4.640 -0.003 0.000 0.290 293 D C 1.031 177.366 176.300 0.057 0.000 1.107 293 D CA 1.555 55.591 54.000 0.060 0.000 0.836 293 D CB -0.199 40.630 40.800 0.047 0.000 1.406 293 D HN 1.108 nan 8.370 nan 0.000 0.532 294 T N -0.817 113.789 114.554 0.086 0.000 2.932 294 T HA 0.633 4.981 4.350 -0.003 0.000 0.289 294 T C 0.064 174.761 174.700 -0.004 0.000 1.039 294 T CA -0.743 61.361 62.100 0.007 0.000 1.024 294 T CB 2.427 71.246 68.868 -0.082 0.000 1.090 294 T HN -0.111 nan 8.240 nan 0.000 0.496 295 V N 2.216 122.084 119.914 -0.076 0.000 2.583 295 V HA 0.373 4.491 4.120 -0.003 0.000 0.287 295 V C -0.853 175.137 176.094 -0.174 0.000 1.051 295 V CA -0.304 61.961 62.300 -0.059 0.000 1.010 295 V CB -0.323 31.426 31.823 -0.124 0.000 0.988 295 V HN 0.845 nan 8.190 nan 0.000 0.478 296 Y N 2.302 122.624 120.300 0.036 0.000 2.570 296 Y HA 0.550 5.099 4.550 -0.003 0.000 0.345 296 Y C 0.202 176.111 175.900 0.015 0.000 1.014 296 Y CA -1.054 57.078 58.100 0.052 0.000 1.063 296 Y CB 2.114 40.602 38.460 0.048 0.000 1.272 296 Y HN 0.414 nan 8.280 nan 0.000 0.477 297 K N 2.287 122.774 120.400 0.145 0.000 2.307 297 K HA 0.334 4.652 4.320 -0.003 0.000 0.263 297 K C -1.552 174.869 176.600 -0.298 0.000 0.973 297 K CA -0.728 55.491 56.287 -0.114 0.000 0.846 297 K CB 1.264 33.667 32.500 -0.161 0.000 1.100 297 K HN 0.574 nan 8.250 nan 0.000 0.438 298 Y N 0.842 120.910 120.300 -0.388 0.000 2.534 298 Y HA 0.583 5.132 4.550 -0.003 0.000 0.329 298 Y C -0.770 174.761 175.900 -0.615 0.000 1.154 298 Y CA -0.988 56.864 58.100 -0.414 0.000 1.192 298 Y CB 0.577 38.943 38.460 -0.156 0.000 1.275 298 Y HN 0.385 nan 8.280 nan 0.000 0.491 333 G N 1.549 110.490 108.800 0.235 0.000 3.107 333 G HA2 0.862 4.820 3.960 -0.003 0.000 0.232 333 G HA3 0.862 4.820 3.960 -0.003 0.000 0.232 333 G C -0.888 174.183 174.900 0.286 0.000 1.339 333 G CA -1.128 44.096 45.100 0.207 0.000 1.033 333 G HN 0.411 nan 8.290 nan 0.000 0.567 334 R N -2.092 118.533 120.500 0.208 0.000 2.771 334 R HA 0.670 5.008 4.340 -0.003 0.000 0.274 334 R C -1.760 174.693 176.300 0.256 0.000 0.987 334 R CA -0.652 55.559 56.100 0.186 0.000 0.908 334 R CB 2.659 32.995 30.300 0.061 0.000 1.213 334 R HN 0.457 nan 8.270 nan 0.000 0.468 335 V N 1.466 121.559 119.914 0.297 0.000 2.888 335 V HA 0.375 4.494 4.120 -0.003 0.000 0.309 335 V C -0.953 175.296 176.094 0.258 0.000 1.114 335 V CA -0.892 61.577 62.300 0.280 0.000 0.940 335 V CB 2.155 34.106 31.823 0.215 0.000 1.021 335 V HN 0.633 nan 8.190 nan 0.000 0.426 336 K N 3.850 124.320 120.400 0.117 0.000 2.401 336 K HA 0.126 4.444 4.320 -0.003 0.000 0.278 336 K C -0.930 175.617 176.600 -0.089 0.000 1.018 336 K CA -0.173 55.978 56.287 -0.226 0.000 0.981 336 K CB 0.353 32.705 32.500 -0.247 0.000 0.933 336 K HN 0.713 nan 8.250 nan 0.000 0.477 337 Y N 3.906 124.060 120.300 -0.243 0.000 2.442 337 Y HA -0.022 4.526 4.550 -0.003 0.000 0.330 337 Y C 0.514 176.349 175.900 -0.109 0.000 1.129 337 Y CA 0.724 58.742 58.100 -0.136 0.000 1.365 337 Y CB 0.868 39.254 38.460 -0.125 0.000 1.233 337 Y HN 0.622 nan 8.280 nan 0.000 0.529 338 K N 3.912 123.918 120.400 -0.656 0.000 2.287 338 K HA 0.423 4.741 4.320 -0.003 0.000 0.199 338 K C 0.735 176.926 176.600 -0.682 0.000 1.061 338 K CA 0.513 56.497 56.287 -0.505 0.000 0.976 338 K CB 0.435 32.762 32.500 -0.288 0.000 0.898 338 K HN 0.983 nan 8.250 nan 0.000 0.492 339 G N 0.611 108.727 108.800 -1.139 0.000 2.255 339 G HA2 -0.009 3.949 3.960 -0.003 0.000 0.216 339 G HA3 -0.009 3.949 3.960 -0.003 0.000 0.216 339 G C -1.316 173.402 174.900 -0.303 0.000 1.307 339 G CA -0.406 44.278 45.100 -0.693 0.000 1.162 339 G HN 0.201 nan 8.290 nan 0.000 0.494 340 E N -0.025 120.101 120.200 -0.123 0.000 2.338 340 E HA 0.560 4.908 4.350 -0.003 0.000 0.272 340 E C 1.684 178.244 176.600 -0.067 0.000 1.029 340 E CA 0.429 56.795 56.400 -0.056 0.000 0.872 340 E CB 0.499 30.182 29.700 -0.028 0.000 1.015 340 E HN 1.493 nan 8.360 nan 0.000 0.417 341 M N 0.026 119.600 119.600 -0.043 0.000 2.374 341 M HA -0.015 4.463 4.480 -0.003 0.000 0.264 341 M C 1.849 178.143 176.300 -0.010 0.000 1.067 341 M CA 2.159 57.439 55.300 -0.032 0.000 1.103 341 M CB 0.023 32.611 32.600 -0.020 0.000 1.402 341 M HN 0.716 nan 8.290 nan 0.000 0.444 342 E N 1.124 121.320 120.200 -0.007 0.000 2.077 342 E HA -0.138 4.211 4.350 -0.003 0.000 0.193 342 E C 2.184 178.806 176.600 0.035 0.000 0.989 342 E CA 1.579 57.986 56.400 0.012 0.000 0.800 342 E CB -0.270 29.425 29.700 -0.009 0.000 0.746 342 E HN 0.688 nan 8.360 nan 0.000 0.452 343 G N 0.090 108.890 108.800 -0.001 0.000 2.421 343 G HA2 -0.170 3.788 3.960 -0.003 0.000 0.217 343 G HA3 -0.170 3.788 3.960 -0.003 0.000 0.217 343 G C 1.606 176.552 174.900 0.077 0.000 1.143 343 G CA 0.745 45.855 45.100 0.018 0.000 0.784 343 G HN 0.205 nan 8.290 nan 0.000 0.541 344 V N 0.689 120.619 119.914 0.027 0.000 2.307 344 V HA -0.152 3.966 4.120 -0.003 0.000 0.245 344 V C 2.979 179.096 176.094 0.038 0.000 1.045 344 V CA 1.427 63.737 62.300 0.016 0.000 1.024 344 V CB -0.522 31.286 31.823 -0.025 0.000 0.651 344 V HN 0.227 nan 8.190 nan 0.000 0.449 345 V N -0.888 119.052 119.914 0.044 0.000 2.407 345 V HA -0.291 3.827 4.120 -0.003 0.000 0.248 345 V C 2.236 178.371 176.094 0.068 0.000 1.055 345 V CA 2.289 64.614 62.300 0.042 0.000 1.049 345 V CB -0.842 31.003 31.823 0.037 0.000 0.662 345 V HN 0.638 nan 8.190 nan 0.000 0.455 346 Y N 0.612 120.903 120.300 -0.016 0.000 2.165 346 Y HA -0.285 4.263 4.550 -0.002 0.000 0.286 346 Y C 2.791 178.685 175.900 -0.009 0.000 1.155 346 Y CA 2.254 60.346 58.100 -0.012 0.000 1.164 346 Y CB -0.158 38.294 38.460 -0.013 0.000 0.978 346 Y HN 0.164 nan 8.280 nan 0.000 0.513 347 Q N 0.316 120.175 119.800 0.100 0.000 2.079 347 Q HA -0.148 4.191 4.340 -0.003 0.000 0.200 347 Q C 2.280 178.259 176.000 -0.035 0.000 0.974 347 Q CA 1.790 57.608 55.803 0.025 0.000 0.840 347 Q CB -0.325 28.455 28.738 0.069 0.000 0.898 347 Q HN 0.628 nan 8.270 nan 0.000 0.430 348 L N -0.439 120.770 121.223 -0.023 0.000 2.093 348 L HA -0.151 4.187 4.340 -0.003 0.000 0.208 348 L C 2.478 179.315 176.870 -0.055 0.000 1.085 348 L CA 0.629 55.450 54.840 -0.032 0.000 0.755 348 L CB -0.420 41.624 42.059 -0.025 0.000 0.904 348 L HN 0.005 nan 8.230 nan 0.000 0.435 349 V N 0.165 120.029 119.914 -0.083 0.000 2.307 349 V HA -0.172 3.947 4.120 -0.003 0.000 0.245 349 V C 2.636 178.647 176.094 -0.138 0.000 1.045 349 V CA 2.002 64.241 62.300 -0.103 0.000 1.024 349 V CB -1.202 30.554 31.823 -0.112 0.000 0.651 349 V HN 0.547 nan 8.190 nan 0.000 0.449 350 G N -0.031 108.633 108.800 -0.226 0.000 2.450 350 G HA2 -0.174 3.784 3.960 -0.003 0.000 0.220 350 G HA3 -0.174 3.784 3.960 -0.003 0.000 0.220 350 G C 1.585 176.424 174.900 -0.103 0.000 1.130 350 G CA 1.003 45.972 45.100 -0.218 0.000 0.760 350 G HN 0.596 nan 8.290 nan 0.000 0.557 351 G N 0.463 109.221 108.800 -0.069 0.000 2.408 351 G HA2 -0.112 3.847 3.960 -0.003 0.000 0.217 351 G HA3 -0.112 3.847 3.960 -0.003 0.000 0.217 351 G C 1.703 176.599 174.900 -0.006 0.000 1.150 351 G CA 0.570 45.657 45.100 -0.021 0.000 0.776 351 G HN 0.403 nan 8.290 nan 0.000 0.542 352 L N -0.124 121.086 121.223 -0.022 0.000 2.056 352 L HA -0.005 4.333 4.340 -0.003 0.000 0.207 352 L C 3.180 180.046 176.870 -0.007 0.000 1.078 352 L CA 0.719 55.554 54.840 -0.008 0.000 0.749 352 L CB -0.166 41.882 42.059 -0.017 0.000 0.901 352 L HN 0.119 nan 8.230 nan 0.000 0.433 353 R N -0.367 120.113 120.500 -0.035 0.000 2.096 353 R HA -0.151 4.187 4.340 -0.003 0.000 0.240 353 R C 2.270 178.559 176.300 -0.019 0.000 1.139 353 R CA 1.781 57.855 56.100 -0.042 0.000 0.952 353 R CB -1.016 29.239 30.300 -0.076 0.000 0.854 353 R HN 0.376 nan 8.270 nan 0.000 0.436 354 S N 0.584 116.287 115.700 0.005 0.000 2.368 354 S HA -0.164 4.304 4.470 -0.003 0.000 0.225 354 S C 2.185 176.896 174.600 0.185 0.000 1.030 354 S CA 1.236 59.471 58.200 0.060 0.000 0.999 354 S CB -0.599 62.666 63.200 0.109 0.000 0.844 354 S HN 0.502 nan 8.310 nan 0.000 0.459 355 C N 2.032 121.423 119.300 0.152 0.000 2.398 355 C HA -0.077 4.381 4.460 -0.003 0.000 0.276 355 C C 2.562 177.639 174.990 0.145 0.000 1.222 355 C CA 1.160 60.274 59.018 0.160 0.000 1.746 355 C CB -1.270 26.517 27.740 0.078 0.000 2.039 355 C HN 0.579 nan 8.230 nan 0.000 0.470 356 M N 0.633 120.278 119.600 0.075 0.000 2.394 356 M HA 0.056 4.535 4.480 -0.003 0.000 0.264 356 M C 2.219 178.530 176.300 0.018 0.000 1.073 356 M CA 1.455 56.780 55.300 0.041 0.000 1.111 356 M CB -0.528 32.075 32.600 0.005 0.000 1.401 356 M HN 0.664 nan 8.290 nan 0.000 0.448 357 G N -0.539 108.259 108.800 -0.003 0.000 2.421 357 G HA2 -0.221 3.737 3.960 -0.003 0.000 0.216 357 G HA3 -0.221 3.737 3.960 -0.003 0.000 0.216 357 G C 1.169 176.010 174.900 -0.099 0.000 1.171 357 G CA 0.710 45.755 45.100 -0.091 0.000 0.775 357 G HN 0.365 nan 8.290 nan 0.000 0.543 358 Y N -0.047 120.238 120.300 -0.025 0.000 2.165 358 Y HA -0.020 4.528 4.550 -0.003 0.000 0.286 358 Y C 2.576 178.471 175.900 -0.007 0.000 1.155 358 Y CA 0.750 58.842 58.100 -0.014 0.000 1.164 358 Y CB -0.112 38.347 38.460 -0.001 0.000 0.978 358 Y HN 0.086 nan 8.280 nan 0.000 0.513 359 L N -0.916 120.403 121.223 0.161 0.000 2.554 359 L HA 0.180 4.519 4.340 -0.003 0.000 0.226 359 L C 1.473 178.372 176.870 0.048 0.000 1.137 359 L CA 1.010 55.911 54.840 0.102 0.000 0.863 359 L CB -0.654 41.465 42.059 0.100 0.000 0.985 359 L HN 0.302 nan 8.230 nan 0.000 0.451 360 G N -0.173 108.630 108.800 0.005 0.000 2.314 360 G HA2 -0.263 3.695 3.960 -0.003 0.000 0.292 360 G HA3 -0.263 3.695 3.960 -0.003 0.000 0.292 360 G C 0.107 174.990 174.900 -0.028 0.000 1.059 360 G CA 0.383 45.455 45.100 -0.047 0.000 0.982 360 G HN 0.281 nan 8.290 nan 0.000 0.505 361 S N -0.630 115.059 115.700 -0.018 0.000 2.449 361 S HA 0.714 5.182 4.470 -0.003 0.000 0.310 361 S C 1.109 175.685 174.600 -0.041 0.000 1.096 361 S CA 0.172 58.358 58.200 -0.023 0.000 1.095 361 S CB 1.899 65.093 63.200 -0.010 0.000 1.007 361 S HN 1.251 nan 8.310 nan 0.000 0.474 362 A N 2.531 125.321 122.820 -0.050 0.000 2.081 362 A HA 0.355 4.673 4.320 -0.003 0.000 0.214 362 A C 1.006 178.549 177.584 -0.067 0.000 1.158 362 A CA 0.505 52.509 52.037 -0.055 0.000 0.724 362 A CB -0.073 18.897 19.000 -0.050 0.000 0.826 362 A HN 0.843 nan 8.150 nan 0.000 0.463 363 S N -2.404 113.243 115.700 -0.088 0.000 2.651 363 S HA 0.599 5.067 4.470 -0.003 0.000 0.279 363 S C 0.511 175.000 174.600 -0.185 0.000 1.148 363 S CA -0.431 57.693 58.200 -0.125 0.000 0.837 363 S CB 0.526 63.644 63.200 -0.135 0.000 1.138 363 S HN 0.044 nan 8.310 nan 0.000 0.478 364 I N 1.171 121.591 120.570 -0.250 0.000 2.315 364 I HA -0.003 4.165 4.170 -0.003 0.000 0.248 364 I C 3.198 178.817 176.117 -0.830 0.000 1.117 364 I CA 1.919 62.982 61.300 -0.395 0.000 1.404 364 I CB -0.886 36.928 38.000 -0.310 0.000 1.071 364 I HN 0.958 nan 8.210 nan 0.000 0.419 365 E N 0.870 120.612 120.200 -0.764 0.000 2.110 365 E HA -0.292 4.056 4.350 -0.003 0.000 0.193 365 E C 2.048 178.404 176.600 -0.407 0.000 0.988 365 E CA 1.603 57.519 56.400 -0.808 0.000 0.804 365 E CB -0.749 28.684 29.700 -0.446 0.000 0.745 365 E HN 0.686 nan 8.360 nan 0.000 0.458 366 E N -0.877 119.170 120.200 -0.256 0.000 2.158 366 E HA -0.054 4.294 4.350 -0.003 0.000 0.191 366 E C 2.131 178.695 176.600 -0.060 0.000 0.982 366 E CA 0.779 57.113 56.400 -0.110 0.000 0.823 366 E CB -0.056 29.596 29.700 -0.080 0.000 0.766 366 E HN 0.421 nan 8.360 nan 0.000 0.468 367 L N 0.459 121.614 121.223 -0.112 0.000 2.046 367 L HA -0.163 4.176 4.340 -0.003 0.000 0.208 367 L C 1.769 178.736 176.870 0.162 0.000 1.077 367 L CA 1.525 56.368 54.840 0.005 0.000 0.747 367 L CB -0.512 41.542 42.059 -0.009 0.000 0.896 367 L HN 0.280 nan 8.230 nan 0.000 0.432 368 W N 0.485 121.805 121.300 0.034 0.000 2.342 368 W HA -0.192 4.466 4.660 -0.003 0.000 0.297 368 W C 2.791 179.327 176.519 0.028 0.000 1.213 368 W CA 2.130 59.496 57.345 0.034 0.000 1.251 368 W CB -1.497 27.980 29.460 0.028 0.000 1.136 368 W HN 0.289 nan 8.180 nan 0.000 0.526 369 K N 1.367 121.909 120.400 0.236 0.000 2.103 369 K HA -0.127 4.192 4.320 -0.003 0.000 0.204 369 K C 1.410 178.072 176.600 0.103 0.000 1.052 369 K CA 1.681 58.054 56.287 0.142 0.000 0.945 369 K CB -0.912 31.647 32.500 0.097 0.000 0.722 369 K HN 0.448 nan 8.250 nan 0.000 0.443 370 K N 0.624 121.084 120.400 0.100 0.000 3.135 370 K HA 0.418 4.736 4.320 -0.003 0.000 0.210 370 K C -0.772 175.882 176.600 0.091 0.000 1.176 370 K CA -0.402 55.934 56.287 0.081 0.000 1.064 370 K CB 0.649 33.191 32.500 0.070 0.000 1.009 370 K HN 0.029 nan 8.250 nan 0.000 0.472 371 S N 1.097 116.861 115.700 0.106 0.000 2.472 371 S HA 0.549 5.017 4.470 -0.003 0.000 0.303 371 S C -0.814 173.830 174.600 0.074 0.000 1.099 371 S CA -0.707 57.564 58.200 0.118 0.000 1.077 371 S CB 1.575 64.879 63.200 0.173 0.000 1.031 371 S HN 0.561 nan 8.310 nan 0.000 0.487 372 S N 1.819 117.562 115.700 0.071 0.000 2.537 372 S HA 0.762 5.231 4.470 -0.003 0.000 0.270 372 S C -1.352 173.284 174.600 0.059 0.000 1.142 372 S CA -1.033 57.154 58.200 -0.022 0.000 0.870 372 S CB 0.902 64.078 63.200 -0.041 0.000 1.112 372 S HN 0.800 nan 8.310 nan 0.000 0.466 373 Y N -0.610 119.704 120.300 0.024 0.000 2.581 373 Y HA 0.853 5.402 4.550 -0.002 0.000 0.345 373 Y C -0.862 175.044 175.900 0.011 0.000 1.036 373 Y CA -1.672 56.439 58.100 0.018 0.000 1.042 373 Y CB 1.107 39.581 38.460 0.023 0.000 1.289 373 Y HN 0.703 nan 8.280 nan 0.000 0.471 374 V N -0.879 119.183 119.914 0.247 0.000 2.547 374 V HA 0.491 4.610 4.120 -0.003 0.000 0.299 374 V C -0.369 175.841 176.094 0.193 0.000 1.040 374 V CA -1.128 61.269 62.300 0.161 0.000 0.913 374 V CB 1.539 33.409 31.823 0.078 0.000 0.992 374 V HN 0.895 nan 8.190 nan 0.000 0.449 375 E N 3.434 123.726 120.200 0.154 0.000 2.299 375 E HA 0.330 4.678 4.350 -0.003 0.000 0.272 375 E C -0.770 175.865 176.600 0.059 0.000 1.043 375 E CA -0.167 56.296 56.400 0.106 0.000 0.895 375 E CB 1.397 31.151 29.700 0.089 0.000 1.011 375 E HN 0.602 nan 8.360 nan 0.000 0.432 376 I N 3.468 124.062 120.570 0.040 0.000 2.441 376 I HA 0.158 4.326 4.170 -0.003 0.000 0.295 376 I C -0.108 176.019 176.117 0.017 0.000 0.994 376 I CA -0.459 60.856 61.300 0.024 0.000 1.144 376 I CB 1.728 39.739 38.000 0.017 0.000 1.314 376 I HN 0.463 nan 8.210 nan 0.000 0.445 377 T N 2.166 116.728 114.554 0.014 0.000 2.737 377 T HA 0.075 4.423 4.350 -0.003 0.000 0.296 377 T C 1.010 175.715 174.700 0.009 0.000 0.922 377 T CA -0.398 61.709 62.100 0.011 0.000 1.079 377 T CB 0.829 69.703 68.868 0.010 0.000 0.892 377 T HN 0.718 nan 8.240 nan 0.000 0.514 378 T N 2.487 117.047 114.554 0.010 0.000 3.035 378 T HA 0.013 4.361 4.350 -0.003 0.000 0.268 378 T C 1.233 175.939 174.700 0.009 0.000 1.109 378 T CA 0.898 63.005 62.100 0.011 0.000 1.119 378 T CB -0.329 68.548 68.868 0.014 0.000 0.900 378 T HN 0.765 nan 8.240 nan 0.000 0.503 379 S N 0.000 115.705 115.700 0.008 0.000 2.498 379 S HA 0.000 4.468 4.470 -0.003 0.000 0.327 379 S CA 0.000 58.204 58.200 0.007 0.000 1.107 379 S CB 0.000 63.204 63.200 0.006 0.000 0.593 379 S HN 0.000 nan 8.310 nan 0.000 0.517