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 3a51_1_E DATA FIRST_RESID 2 DATA SEQUENCE ALTTTGTEQH DLFSGTFWQN PHPAYAALRA EDPVRKLALP DGPVWLLTRY DATA SEQUENCE ADVREAFVDP RLSKDWRHRL PEDQRADMPA TPTPMMILMD PPDHTRLRKL DATA SEQUENCE VGRSFTVRRM NELEPRITEI ADGLLAGLPT DGPVDLMREY AFQIPVQVIC DATA SEQUENCE ELLGLPAEDR DDFSAWSSVL VDDSPADDKN AAMGKLHGYL SDLLERKRTE DATA SEQUENCE PDDALLSSLL AVSDMDGDRL SQEELVAMAM LLLIAGHETT VNLIGNGVLA DATA SEQUENCE LLTHPDQRKL LAEDPSLISS AVEEFLRFDS PVSQAPIRFT AEDVTYSGVT DATA SEQUENCE IPAGEMVMLG LAAANRDADW MPEPDRLDIT RDASGGVFFG HGIHFCLGAQ DATA SEQUENCE LARLEGRVAI GRLFADRPEL ALAVGLDELV YRRSTLVRGL SRMPVTMGPR DATA SEQUENCE S 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.560 177.584 -0.041 0.000 1.274 2 A CA 0.000 52.023 52.037 -0.023 0.000 0.836 2 A CB 0.000 18.991 19.000 -0.016 0.000 0.831 3 L N 1.578 122.767 121.223 -0.056 0.000 2.334 3 L HA 0.813 5.153 4.340 0.000 0.000 0.277 3 L C 0.726 177.546 176.870 -0.083 0.000 1.075 3 L CA 0.640 55.439 54.840 -0.069 0.000 0.804 3 L CB 1.552 43.568 42.059 -0.072 0.000 1.174 3 L HN 0.519 nan 8.230 nan 0.000 0.438 4 T N -2.574 111.939 114.554 -0.069 0.000 2.900 4 T HA 0.617 4.967 4.350 0.000 0.000 0.303 4 T C -0.154 174.520 174.700 -0.044 0.000 1.142 4 T CA -0.762 61.302 62.100 -0.060 0.000 1.007 4 T CB 1.381 70.215 68.868 -0.057 0.000 1.156 4 T HN 0.638 nan 8.240 nan 0.000 0.490 5 T N 0.276 114.817 114.554 -0.020 0.000 2.898 5 T HA 0.526 4.876 4.350 0.000 0.000 0.301 5 T C 0.675 175.367 174.700 -0.013 0.000 1.049 5 T CA -0.258 61.844 62.100 0.005 0.000 1.095 5 T CB 0.380 69.287 68.868 0.066 0.000 0.976 5 T HN 1.103 nan 8.240 nan 0.000 0.539 6 T N -1.075 113.478 114.554 -0.002 0.000 2.944 6 T HA 0.731 5.081 4.350 0.000 0.000 0.284 6 T C 0.839 175.541 174.700 0.003 0.000 1.010 6 T CA 0.020 62.115 62.100 -0.007 0.000 1.025 6 T CB 0.895 69.760 68.868 -0.005 0.000 1.079 6 T HN 1.942 nan 8.240 nan 0.000 0.516 7 G N 1.243 110.041 108.800 -0.003 0.000 2.482 7 G HA2 -0.199 3.761 3.960 0.000 0.000 0.214 7 G HA3 -0.199 3.761 3.960 0.000 0.000 0.214 7 G C 0.848 175.741 174.900 -0.011 0.000 1.271 7 G CA 0.807 45.908 45.100 0.002 0.000 0.944 7 G HN 1.684 nan 8.290 nan 0.000 0.568 8 T N -1.426 113.126 114.554 -0.003 0.000 2.821 8 T HA 0.185 4.535 4.350 0.000 0.000 0.267 8 T C 0.929 175.604 174.700 -0.042 0.000 1.046 8 T CA 2.103 64.195 62.100 -0.013 0.000 1.139 8 T CB -0.030 68.839 68.868 0.003 0.000 0.871 8 T HN 0.642 nan 8.240 nan 0.000 0.454 9 E N 0.888 121.059 120.200 -0.048 0.000 2.166 9 E HA 0.489 4.839 4.350 0.000 0.000 0.275 9 E C -0.937 175.514 176.600 -0.248 0.000 0.941 9 E CA -0.456 55.851 56.400 -0.155 0.000 0.784 9 E CB 1.572 31.247 29.700 -0.042 0.000 1.115 9 E HN 0.158 nan 8.360 nan 0.000 0.399 10 Q N 2.649 122.211 119.800 -0.397 0.000 2.560 10 Q HA 0.178 4.518 4.340 0.000 0.000 0.238 10 Q C -1.362 174.410 176.000 -0.380 0.000 1.079 10 Q CA -0.328 55.301 55.803 -0.289 0.000 0.866 10 Q CB 0.293 28.928 28.738 -0.172 0.000 1.153 10 Q HN 0.462 nan 8.270 nan 0.000 0.530 11 H N 0.776 119.817 119.070 -0.049 0.000 2.463 11 H HA 0.252 4.808 4.556 0.000 0.000 0.332 11 H C -0.532 174.742 175.328 -0.090 0.000 1.127 11 H CA -0.811 55.196 56.048 -0.068 0.000 1.238 11 H CB 1.278 30.994 29.762 -0.076 0.000 1.478 11 H HN 0.467 nan 8.280 nan 0.000 0.499 12 D N 2.165 122.577 120.400 0.019 0.000 2.472 12 D HA 0.059 4.699 4.640 0.000 0.000 0.237 12 D C 0.129 176.331 176.300 -0.164 0.000 1.141 12 D CA 0.402 54.356 54.000 -0.077 0.000 0.875 12 D CB 0.809 41.557 40.800 -0.087 0.000 1.192 12 D HN 0.265 nan 8.370 nan 0.000 0.450 13 L N 2.781 123.812 121.223 -0.320 0.000 2.349 13 L HA 0.273 4.613 4.340 0.000 0.000 0.278 13 L C 0.016 176.382 176.870 -0.841 0.000 0.996 13 L CA -0.863 53.542 54.840 -0.726 0.000 0.825 13 L CB 0.941 42.781 42.059 -0.365 0.000 1.243 13 L HN 0.396 nan 8.230 nan 0.000 0.412 14 F N 1.008 119.926 119.950 -1.719 0.000 3.100 14 F HA -0.310 4.217 4.527 0.000 0.000 0.283 14 F C 0.602 175.960 175.800 -0.738 0.000 0.900 14 F CA 0.985 58.166 58.000 -1.365 0.000 1.010 14 F CB -1.989 36.596 39.000 -0.691 0.000 1.029 14 F HN 0.632 nan 8.300 nan 0.000 0.637 15 S N -2.848 112.427 115.700 -0.709 0.000 2.615 15 S HA 0.763 5.233 4.470 0.000 0.000 0.268 15 S C 0.365 174.814 174.600 -0.252 0.000 1.146 15 S CA -0.200 57.870 58.200 -0.216 0.000 0.818 15 S CB 1.487 64.675 63.200 -0.020 0.000 1.111 15 S HN 1.702 nan 8.310 nan 0.000 0.465 16 G N 1.664 110.471 108.800 0.012 0.000 2.629 16 G HA2 -0.384 3.576 3.960 0.000 0.000 0.313 16 G HA3 -0.384 3.576 3.960 0.000 0.000 0.313 16 G C 1.109 176.015 174.900 0.010 0.000 1.217 16 G CA 1.945 47.061 45.100 0.026 0.000 0.994 16 G HN 2.301 nan 8.290 nan 0.000 0.549 17 T N -1.530 113.001 114.554 -0.038 0.000 3.085 17 T HA 0.229 4.579 4.350 0.000 0.000 0.263 17 T C 2.055 176.663 174.700 -0.154 0.000 1.127 17 T CA 1.605 63.674 62.100 -0.051 0.000 1.103 17 T CB -0.081 68.763 68.868 -0.041 0.000 0.921 17 T HN 0.732 nan 8.240 nan 0.000 0.510 18 F N 0.871 120.555 119.950 -0.443 0.000 2.161 18 F HA 0.012 4.539 4.527 0.000 0.000 0.300 18 F C 1.784 177.243 175.800 -0.568 0.000 1.089 18 F CA 1.095 58.689 58.000 -0.677 0.000 1.282 18 F CB -0.369 37.999 39.000 -1.053 0.000 1.010 18 F HN 0.185 nan 8.300 nan 0.000 0.485 19 W N -0.130 121.122 121.300 -0.079 0.000 2.388 19 W HA -0.164 4.496 4.660 -0.000 0.000 0.294 19 W C 2.534 178.864 176.519 -0.315 0.000 1.212 19 W CA 0.640 57.914 57.345 -0.119 0.000 1.271 19 W CB -0.600 28.896 29.460 0.061 0.000 1.126 19 W HN 0.038 nan 8.180 nan 0.000 0.535 20 Q N 0.608 120.379 119.800 -0.048 0.000 2.083 20 Q HA -0.115 4.225 4.340 0.000 0.000 0.198 20 Q C 0.160 175.908 176.000 -0.420 0.000 0.969 20 Q CA 1.268 56.987 55.803 -0.140 0.000 0.838 20 Q CB -0.093 28.646 28.738 0.003 0.000 0.900 20 Q HN 0.015 nan 8.270 nan 0.000 0.436 21 N N -1.062 117.378 118.700 -0.435 0.000 2.699 21 N HA 0.164 4.904 4.740 0.000 0.000 0.271 21 N C -2.674 172.412 175.510 -0.707 0.000 1.216 21 N CA -1.302 51.466 53.050 -0.469 0.000 0.844 21 N CB 1.604 39.949 38.487 -0.237 0.000 1.462 21 N HN -0.105 nan 8.380 nan 0.000 0.555 22 P HA 0.031 nan 4.420 nan 0.000 0.245 22 P C 0.761 177.274 177.300 -1.311 0.000 1.206 22 P CA 0.638 62.699 63.100 -1.731 0.000 0.781 22 P CB 0.277 30.462 31.700 -2.525 0.000 0.994 23 H N 0.743 119.449 119.070 -0.608 0.000 2.353 23 H HA 0.005 4.561 4.556 0.000 0.000 0.300 23 H C -0.562 174.610 175.328 -0.260 0.000 1.090 23 H CA 1.711 57.586 56.048 -0.288 0.000 1.327 23 H CB -2.066 27.571 29.762 -0.209 0.000 1.383 23 H HN 0.272 nan 8.280 nan 0.000 0.508 24 P HA -0.079 nan 4.420 nan 0.000 0.215 24 P C 1.679 178.676 177.300 -0.506 0.000 1.157 24 P CA 1.726 64.587 63.100 -0.399 0.000 0.863 24 P CB -0.134 31.219 31.700 -0.578 0.000 0.787 25 A N -0.971 121.496 122.820 -0.589 0.000 1.873 25 A HA -0.266 4.054 4.320 0.000 0.000 0.218 25 A C 2.134 179.692 177.584 -0.044 0.000 1.193 25 A CA 1.756 53.637 52.037 -0.259 0.000 0.629 25 A CB -2.078 16.812 19.000 -0.184 0.000 0.826 25 A HN 0.090 nan 8.150 nan 0.000 0.447 26 Y N -0.154 120.089 120.300 -0.095 0.000 2.151 26 Y HA -0.178 4.372 4.550 0.000 0.000 0.284 26 Y C 2.995 178.899 175.900 0.006 0.000 1.166 26 Y CA 0.488 58.570 58.100 -0.029 0.000 1.163 26 Y CB -1.243 37.182 38.460 -0.059 0.000 0.974 26 Y HN 0.347 nan 8.280 nan 0.000 0.511 27 A N -0.164 122.746 122.820 0.151 0.000 1.933 27 A HA -0.081 4.239 4.320 0.000 0.000 0.218 27 A C 2.523 180.168 177.584 0.102 0.000 1.175 27 A CA 1.858 53.960 52.037 0.107 0.000 0.628 27 A CB -1.144 17.894 19.000 0.064 0.000 0.814 27 A HN 0.391 nan 8.150 nan 0.000 0.444 28 A N -0.016 122.865 122.820 0.101 0.000 1.858 28 A HA -0.035 4.285 4.320 0.000 0.000 0.216 28 A C 2.157 179.810 177.584 0.116 0.000 1.190 28 A CA 1.459 53.574 52.037 0.131 0.000 0.617 28 A CB -0.718 18.414 19.000 0.220 0.000 0.827 28 A HN 0.468 nan 8.150 nan 0.000 0.443 29 L N -0.905 120.395 121.223 0.128 0.000 1.978 29 L HA -0.290 4.050 4.340 0.000 0.000 0.218 29 L C 2.883 179.818 176.870 0.110 0.000 1.075 29 L CA 2.033 56.947 54.840 0.123 0.000 0.767 29 L CB -0.626 41.528 42.059 0.158 0.000 0.890 29 L HN 0.359 nan 8.230 nan 0.000 0.434 30 R N -0.357 120.212 120.500 0.114 0.000 2.117 30 R HA -0.192 4.148 4.340 0.000 0.000 0.243 30 R C 2.349 178.704 176.300 0.091 0.000 1.143 30 R CA 1.472 57.632 56.100 0.100 0.000 0.968 30 R CB -0.495 29.869 30.300 0.105 0.000 0.863 30 R HN 0.455 nan 8.270 nan 0.000 0.444 31 A N 1.092 123.965 122.820 0.088 0.000 1.840 31 A HA -0.123 4.197 4.320 0.000 0.000 0.214 31 A C 1.816 179.442 177.584 0.070 0.000 1.198 31 A CA 1.152 53.235 52.037 0.076 0.000 0.608 31 A CB -0.053 18.992 19.000 0.074 0.000 0.839 31 A HN 0.195 nan 8.150 nan 0.000 0.443 32 E N -1.358 118.884 120.200 0.071 0.000 2.290 32 E HA 0.048 4.398 4.350 0.000 0.000 0.197 32 E C -0.433 176.206 176.600 0.064 0.000 0.948 32 E CA 0.428 56.864 56.400 0.060 0.000 0.895 32 E CB 0.303 30.035 29.700 0.053 0.000 0.865 32 E HN 0.421 nan 8.360 nan 0.000 0.486 33 D N 0.345 120.789 120.400 0.073 0.000 2.846 33 D HA 0.117 4.757 4.640 0.000 0.000 0.279 33 D C -2.099 174.256 176.300 0.092 0.000 1.222 33 D CA -1.558 52.488 54.000 0.077 0.000 0.769 33 D CB 1.041 41.878 40.800 0.062 0.000 1.299 33 D HN -0.129 nan 8.370 nan 0.000 0.537 34 P HA 0.026 nan 4.420 nan 0.000 0.241 34 P C 0.115 177.476 177.300 0.100 0.000 1.191 34 P CA 0.265 63.421 63.100 0.093 0.000 0.771 34 P CB 0.687 32.441 31.700 0.090 0.000 0.929 35 V N 1.143 121.140 119.914 0.137 0.000 2.380 35 V HA 0.329 4.449 4.120 0.000 0.000 0.268 35 V C -0.008 176.252 176.094 0.276 0.000 1.008 35 V CA -0.758 61.665 62.300 0.204 0.000 0.823 35 V CB 1.015 32.965 31.823 0.212 0.000 1.053 35 V HN -0.072 nan 8.190 nan 0.000 0.446 36 R N 3.167 123.776 120.500 0.182 0.000 2.255 36 R HA 0.444 4.784 4.340 0.000 0.000 0.326 36 R C -0.316 175.893 176.300 -0.152 0.000 0.986 36 R CA -0.412 55.712 56.100 0.041 0.000 0.847 36 R CB 0.952 31.270 30.300 0.030 0.000 1.111 36 R HN 0.551 nan 8.270 nan 0.000 0.452 37 K N 5.182 125.269 120.400 -0.521 0.000 2.316 37 K HA 0.218 4.538 4.320 0.000 0.000 0.289 37 K C -0.803 175.495 176.600 -0.504 0.000 1.070 37 K CA -0.250 55.446 56.287 -0.985 0.000 0.928 37 K CB 0.409 31.984 32.500 -1.542 0.000 1.039 37 K HN 0.584 nan 8.250 nan 0.000 0.480 38 L N 3.875 124.853 121.223 -0.410 0.000 2.265 38 L HA 0.313 4.653 4.340 0.000 0.000 0.289 38 L C 0.369 177.093 176.870 -0.243 0.000 1.033 38 L CA -0.672 54.014 54.840 -0.258 0.000 0.814 38 L CB 1.609 43.535 42.059 -0.221 0.000 1.203 38 L HN 0.691 nan 8.230 nan 0.000 0.423 39 A N 6.186 128.893 122.820 -0.188 0.000 3.048 39 A HA 0.354 4.674 4.320 0.000 0.000 0.264 39 A C 0.310 177.827 177.584 -0.112 0.000 1.796 39 A CA -0.249 51.701 52.037 -0.145 0.000 1.445 39 A CB -0.818 18.113 19.000 -0.114 0.000 1.074 39 A HN 0.639 nan 8.150 nan 0.000 0.621 40 L N 0.757 121.904 121.223 -0.127 0.000 2.453 40 L HA 0.219 4.559 4.340 0.000 0.000 0.261 40 L C -1.177 175.656 176.870 -0.061 0.000 1.179 40 L CA -1.692 53.087 54.840 -0.102 0.000 0.813 40 L CB 0.689 42.664 42.059 -0.141 0.000 1.110 40 L HN 0.291 nan 8.230 nan 0.000 0.466 41 P HA -0.016 nan 4.420 nan 0.000 0.227 41 P C 0.120 177.414 177.300 -0.010 0.000 1.161 41 P CA 0.641 63.731 63.100 -0.017 0.000 0.788 41 P CB 0.219 31.918 31.700 -0.001 0.000 0.822 42 D N -0.587 119.808 120.400 -0.009 0.000 2.325 42 D HA 0.371 5.011 4.640 0.000 0.000 0.225 42 D C 0.979 177.282 176.300 0.006 0.000 1.096 42 D CA 0.561 54.564 54.000 0.005 0.000 0.844 42 D CB -0.073 40.738 40.800 0.017 0.000 0.925 42 D HN 0.116 nan 8.370 nan 0.000 0.513 43 G N 0.672 109.464 108.800 -0.013 0.000 2.392 43 G HA2 -0.017 3.943 3.960 0.000 0.000 0.677 43 G HA3 -0.017 3.943 3.960 0.000 0.000 0.677 43 G C -3.045 171.830 174.900 -0.043 0.000 1.334 43 G CA -1.278 43.815 45.100 -0.012 0.000 0.961 43 G HN -0.137 nan 8.290 nan 0.000 0.616 44 P HA 0.588 nan 4.420 nan 0.000 0.278 44 P C -0.480 176.762 177.300 -0.096 0.000 1.238 44 P CA -0.438 62.588 63.100 -0.123 0.000 0.794 44 P CB 1.686 33.289 31.700 -0.161 0.000 0.955 45 V N 2.446 122.253 119.914 -0.178 0.000 2.686 45 V HA 0.312 4.432 4.120 0.000 0.000 0.306 45 V C -0.810 175.187 176.094 -0.161 0.000 1.065 45 V CA -0.506 61.733 62.300 -0.102 0.000 0.894 45 V CB 1.621 33.362 31.823 -0.136 0.000 1.004 45 V HN 0.508 nan 8.190 nan 0.000 0.424 46 W N 4.557 125.796 121.300 -0.103 0.000 2.315 46 W HA 0.677 5.337 4.660 -0.000 0.000 0.316 46 W C -0.313 176.145 176.519 -0.102 0.000 1.211 46 W CA -0.401 56.892 57.345 -0.086 0.000 1.201 46 W CB 1.160 30.573 29.460 -0.077 0.000 1.184 46 W HN 0.382 nan 8.180 nan 0.000 0.544 47 L N 4.779 126.083 121.223 0.136 0.000 2.298 47 L HA 0.525 4.865 4.340 0.000 0.000 0.284 47 L C -1.212 175.695 176.870 0.062 0.000 1.013 47 L CA -0.804 54.080 54.840 0.073 0.000 0.824 47 L CB 0.508 42.625 42.059 0.098 0.000 1.221 47 L HN 0.195 nan 8.230 nan 0.000 0.418 48 L N 4.651 125.857 121.223 -0.030 0.000 2.276 48 L HA 0.511 4.851 4.340 0.000 0.000 0.286 48 L C 1.219 178.046 176.870 -0.072 0.000 1.061 48 L CA 0.367 55.157 54.840 -0.082 0.000 0.807 48 L CB 1.398 43.312 42.059 -0.241 0.000 1.177 48 L HN 0.833 nan 8.230 nan 0.000 0.429 49 T N -1.237 113.302 114.554 -0.025 0.000 2.975 49 T HA 0.275 4.625 4.350 0.000 0.000 0.261 49 T C 0.850 175.555 174.700 0.007 0.000 0.984 49 T CA -0.353 61.733 62.100 -0.022 0.000 0.911 49 T CB 0.127 69.012 68.868 0.028 0.000 1.127 49 T HN 0.306 nan 8.240 nan 0.000 0.514 50 R N 0.599 121.116 120.500 0.027 0.000 2.390 50 R HA 0.370 4.710 4.340 0.000 0.000 0.291 50 R C 0.601 176.941 176.300 0.067 0.000 1.070 50 R CA -0.540 55.607 56.100 0.078 0.000 1.014 50 R CB 0.624 30.980 30.300 0.095 0.000 1.007 50 R HN 0.176 nan 8.270 nan 0.000 0.466 51 Y N 3.010 123.308 120.300 -0.003 0.000 2.081 51 Y HA -0.336 4.214 4.550 0.000 0.000 0.280 51 Y C 2.116 177.976 175.900 -0.067 0.000 1.163 51 Y CA 2.363 60.420 58.100 -0.072 0.000 1.135 51 Y CB -0.167 38.253 38.460 -0.067 0.000 0.970 51 Y HN 0.779 nan 8.280 nan 0.000 0.498 52 A N 0.024 122.932 122.820 0.147 0.000 1.940 52 A HA -0.217 4.103 4.320 0.000 0.000 0.219 52 A C 1.885 179.471 177.584 0.003 0.000 1.176 52 A CA 2.114 54.191 52.037 0.068 0.000 0.631 52 A CB -0.887 18.205 19.000 0.153 0.000 0.814 52 A HN 0.574 nan 8.150 nan 0.000 0.446 53 D N -0.492 119.927 120.400 0.031 0.000 2.117 53 D HA -0.082 4.558 4.640 0.000 0.000 0.198 53 D C 2.043 178.238 176.300 -0.175 0.000 0.982 53 D CA 1.302 55.326 54.000 0.040 0.000 0.828 53 D CB -0.408 40.404 40.800 0.019 0.000 0.967 53 D HN 0.196 nan 8.370 nan 0.000 0.464 54 V N 0.470 120.249 119.914 -0.225 0.000 2.343 54 V HA -0.209 3.911 4.120 0.000 0.000 0.247 54 V C 2.505 178.491 176.094 -0.180 0.000 1.051 54 V CA 1.567 63.694 62.300 -0.290 0.000 1.036 54 V CB -0.330 31.344 31.823 -0.248 0.000 0.654 54 V HN 0.088 nan 8.190 nan 0.000 0.451 55 R N -0.298 120.065 120.500 -0.227 0.000 2.075 55 R HA -0.171 4.169 4.340 0.000 0.000 0.232 55 R C 2.423 178.776 176.300 0.090 0.000 1.126 55 R CA 1.720 57.736 56.100 -0.140 0.000 0.963 55 R CB -0.202 29.782 30.300 -0.528 0.000 0.858 55 R HN 0.669 nan 8.270 nan 0.000 0.435 56 E N -0.134 120.097 120.200 0.052 0.000 2.051 56 E HA -0.204 4.146 4.350 0.000 0.000 0.192 56 E C 1.769 178.466 176.600 0.161 0.000 0.991 56 E CA 1.225 57.715 56.400 0.149 0.000 0.799 56 E CB -0.117 29.721 29.700 0.230 0.000 0.748 56 E HN 0.422 nan 8.360 nan 0.000 0.449 57 A N 0.481 123.319 122.820 0.030 0.000 1.940 57 A HA -0.180 4.140 4.320 0.000 0.000 0.219 57 A C 1.973 179.508 177.584 -0.081 0.000 1.176 57 A CA 1.301 53.260 52.037 -0.130 0.000 0.631 57 A CB -1.061 17.632 19.000 -0.510 0.000 0.814 57 A HN 0.435 nan 8.150 nan 0.000 0.446 58 F N -0.317 119.622 119.950 -0.017 0.000 2.307 58 F HA -0.143 4.385 4.527 0.000 0.000 0.301 58 F C 1.862 177.661 175.800 -0.002 0.000 1.076 58 F CA 1.433 59.440 58.000 0.012 0.000 1.383 58 F CB 0.277 39.326 39.000 0.082 0.000 1.055 58 F HN 0.204 nan 8.300 nan 0.000 0.526 59 V N -4.154 115.871 119.914 0.185 0.000 3.276 59 V HA 0.207 4.327 4.120 0.000 0.000 0.319 59 V C -0.200 175.933 176.094 0.066 0.000 1.427 59 V CA -0.417 61.930 62.300 0.078 0.000 1.102 59 V CB -0.187 31.651 31.823 0.025 0.000 1.020 59 V HN -0.047 nan 8.190 nan 0.000 0.456 60 D N 3.142 123.588 120.400 0.077 0.000 2.339 60 D HA 0.313 4.954 4.640 0.000 0.000 0.241 60 D C -1.133 175.189 176.300 0.037 0.000 1.183 60 D CA -2.097 51.943 54.000 0.067 0.000 0.859 60 D CB 2.138 43.011 40.800 0.121 0.000 1.067 60 D HN 0.205 nan 8.370 nan 0.000 0.484 61 P HA -0.073 nan 4.420 nan 0.000 0.226 61 P C 0.859 178.157 177.300 -0.004 0.000 1.153 61 P CA 0.568 63.677 63.100 0.016 0.000 0.777 61 P CB 0.342 32.049 31.700 0.012 0.000 0.794 62 R N -0.545 119.947 120.500 -0.014 0.000 2.280 62 R HA 0.099 4.439 4.340 0.000 0.000 0.207 62 R C 0.826 177.084 176.300 -0.070 0.000 1.043 62 R CA 0.398 56.468 56.100 -0.050 0.000 1.006 62 R CB -0.450 29.826 30.300 -0.040 0.000 0.885 62 R HN 0.254 nan 8.270 nan 0.000 0.467 63 L N 1.479 122.681 121.223 -0.034 0.000 2.287 63 L HA 0.225 4.565 4.340 0.000 0.000 0.280 63 L C 0.057 176.926 176.870 -0.003 0.000 1.055 63 L CA -0.457 54.357 54.840 -0.044 0.000 0.863 63 L CB 1.387 43.402 42.059 -0.073 0.000 1.245 63 L HN -0.026 nan 8.230 nan 0.000 0.432 64 S N 1.839 117.556 115.700 0.029 0.000 2.687 64 S HA 0.368 4.838 4.470 0.000 0.000 0.283 64 S C 0.903 175.662 174.600 0.264 0.000 1.170 64 S CA -0.657 57.621 58.200 0.130 0.000 1.008 64 S CB 1.229 64.494 63.200 0.109 0.000 1.026 64 S HN 0.476 nan 8.310 nan 0.000 0.541 65 K N 1.238 121.793 120.400 0.258 0.000 2.374 65 K HA 0.161 4.481 4.320 0.000 0.000 0.196 65 K C -0.299 176.508 176.600 0.345 0.000 1.023 65 K CA 0.061 56.522 56.287 0.289 0.000 1.103 65 K CB -0.221 32.325 32.500 0.075 0.000 0.848 65 K HN 0.567 nan 8.250 nan 0.000 0.528 66 D N 1.456 122.038 120.400 0.302 0.000 2.352 66 D HA -0.044 4.596 4.640 0.000 0.000 0.245 66 D C 1.161 177.361 176.300 -0.167 0.000 1.224 66 D CA -0.441 53.640 54.000 0.134 0.000 0.879 66 D CB 0.371 41.259 40.800 0.146 0.000 1.057 66 D HN 0.106 nan 8.370 nan 0.000 0.491 67 W N 5.269 126.109 121.300 -0.767 0.000 2.538 67 W HA -0.070 4.590 4.660 0.000 0.000 0.254 67 W C 0.917 177.009 176.519 -0.711 0.000 1.249 67 W CA 0.054 56.571 57.345 -1.381 0.000 1.253 67 W CB -1.011 28.005 29.460 -0.740 0.000 1.130 67 W HN 0.376 nan 8.180 nan 0.000 0.618 68 R N -0.177 120.141 120.500 -0.302 0.000 2.285 68 R HA -0.102 4.238 4.340 0.000 0.000 0.213 68 R C 1.925 178.011 176.300 -0.356 0.000 1.068 68 R CA 1.100 56.964 56.100 -0.393 0.000 1.004 68 R CB -0.624 29.509 30.300 -0.277 0.000 0.873 68 R HN 0.285 nan 8.270 nan 0.000 0.467 69 H N 0.405 119.372 119.070 -0.172 0.000 2.518 69 H HA -0.038 4.518 4.556 0.000 0.000 0.289 69 H C 1.680 176.985 175.328 -0.039 0.000 1.051 69 H CA 0.980 56.992 56.048 -0.062 0.000 1.280 69 H CB 0.150 29.933 29.762 0.034 0.000 1.380 69 H HN 0.193 nan 8.280 nan 0.000 0.566 70 R N 0.209 120.700 120.500 -0.014 0.000 2.148 70 R HA 0.045 4.385 4.340 0.000 0.000 0.227 70 R C 0.535 176.812 176.300 -0.039 0.000 1.103 70 R CA 0.275 56.385 56.100 0.017 0.000 0.983 70 R CB 0.157 30.445 30.300 -0.021 0.000 0.874 70 R HN 0.137 nan 8.270 nan 0.000 0.451 71 L N 2.445 123.603 121.223 -0.108 0.000 2.357 71 L HA 0.298 4.638 4.340 0.000 0.000 0.273 71 L C -2.009 174.822 176.870 -0.065 0.000 1.080 71 L CA -2.412 52.362 54.840 -0.111 0.000 0.803 71 L CB 0.745 42.699 42.059 -0.174 0.000 1.174 71 L HN -0.137 nan 8.230 nan 0.000 0.443 72 P HA -0.036 nan 4.420 nan 0.000 0.269 72 P C 0.187 177.461 177.300 -0.044 0.000 1.209 72 P CA -0.120 62.962 63.100 -0.031 0.000 0.776 72 P CB 0.812 32.496 31.700 -0.028 0.000 0.876 73 E N 2.918 123.102 120.200 -0.028 0.000 2.169 73 E HA -0.293 4.057 4.350 0.000 0.000 0.202 73 E C 1.069 177.643 176.600 -0.043 0.000 1.016 73 E CA 2.439 58.818 56.400 -0.034 0.000 0.817 73 E CB -0.658 29.035 29.700 -0.011 0.000 0.736 73 E HN 0.530 nan 8.360 nan 0.000 0.462 74 D N -0.658 119.721 120.400 -0.036 0.000 2.348 74 D HA -0.153 4.487 4.640 0.000 0.000 0.216 74 D C 1.271 177.544 176.300 -0.046 0.000 0.970 74 D CA 0.692 54.671 54.000 -0.035 0.000 0.889 74 D CB -0.221 40.564 40.800 -0.026 0.000 0.912 74 D HN 0.247 nan 8.370 nan 0.000 0.524 75 Q N -0.300 119.464 119.800 -0.061 0.000 2.319 75 Q HA 0.211 4.551 4.340 0.000 0.000 0.202 75 Q C 1.584 177.526 176.000 -0.097 0.000 0.896 75 Q CA -0.023 55.734 55.803 -0.076 0.000 0.942 75 Q CB 0.535 29.222 28.738 -0.085 0.000 1.083 75 Q HN 0.432 nan 8.270 nan 0.000 0.510 76 R N 0.102 120.545 120.500 -0.096 0.000 2.080 76 R HA 0.104 4.444 4.340 0.000 0.000 0.222 76 R C 2.206 178.457 176.300 -0.083 0.000 1.107 76 R CA 0.905 56.936 56.100 -0.116 0.000 0.980 76 R CB -0.184 30.035 30.300 -0.136 0.000 0.879 76 R HN 0.112 nan 8.270 nan 0.000 0.439 77 A N 1.563 124.348 122.820 -0.060 0.000 1.948 77 A HA -0.204 4.116 4.320 0.000 0.000 0.220 77 A C 1.343 178.908 177.584 -0.032 0.000 1.177 77 A CA 1.841 53.854 52.037 -0.040 0.000 0.636 77 A CB -0.291 18.691 19.000 -0.030 0.000 0.815 77 A HN 0.206 nan 8.150 nan 0.000 0.449 78 D N -1.122 119.254 120.400 -0.039 0.000 2.339 78 D HA 0.116 4.756 4.640 0.000 0.000 0.217 78 D C 0.096 176.379 176.300 -0.029 0.000 1.050 78 D CA 0.188 54.170 54.000 -0.030 0.000 0.856 78 D CB 0.099 40.880 40.800 -0.031 0.000 0.922 78 D HN 0.277 nan 8.370 nan 0.000 0.518 79 M N 1.739 121.315 119.600 -0.040 0.000 2.318 79 M HA 0.307 4.787 4.480 0.000 0.000 0.347 79 M C -2.224 174.100 176.300 0.041 0.000 1.175 79 M CA -2.418 52.860 55.300 -0.035 0.000 1.075 79 M CB 0.918 33.444 32.600 -0.124 0.000 1.614 79 M HN -0.257 nan 8.290 nan 0.000 0.456 80 P HA 0.125 nan 4.420 nan 0.000 0.269 80 P C 0.012 177.495 177.300 0.305 0.000 1.209 80 P CA -0.016 63.188 63.100 0.174 0.000 0.776 80 P CB 0.425 32.244 31.700 0.197 0.000 0.876 81 A N 2.660 125.589 122.820 0.180 0.000 2.121 81 A HA 0.052 4.372 4.320 0.000 0.000 0.218 81 A C 1.059 178.667 177.584 0.040 0.000 1.154 81 A CA 1.627 53.760 52.037 0.159 0.000 0.679 81 A CB -0.771 18.267 19.000 0.063 0.000 0.795 81 A HN 0.763 nan 8.150 nan 0.000 0.458 82 T N -6.485 108.005 114.554 -0.107 0.000 2.821 82 T HA 0.516 4.866 4.350 0.000 0.000 0.306 82 T C -2.675 171.647 174.700 -0.630 0.000 1.313 82 T CA -0.779 60.941 62.100 -0.633 0.000 1.012 82 T CB 1.868 70.533 68.868 -0.338 0.000 1.298 82 T HN -0.099 nan 8.240 nan 0.000 0.502 83 P HA 0.165 nan 4.420 nan 0.000 0.227 83 P C 0.432 177.602 177.300 -0.216 0.000 1.161 83 P CA 0.797 63.599 63.100 -0.498 0.000 0.788 83 P CB 0.203 31.580 31.700 -0.537 0.000 0.822 84 T N -0.010 114.411 114.554 -0.221 0.000 3.105 84 T HA 0.359 4.709 4.350 0.000 0.000 0.321 84 T C -3.085 171.562 174.700 -0.090 0.000 1.135 84 T CA -1.914 60.128 62.100 -0.096 0.000 1.053 84 T CB 1.824 70.664 68.868 -0.046 0.000 1.133 84 T HN -0.232 nan 8.240 nan 0.000 0.463 85 P HA 0.233 nan 4.420 nan 0.000 0.232 85 P C -0.168 177.125 177.300 -0.012 0.000 1.738 85 P CA -0.192 62.891 63.100 -0.027 0.000 0.948 85 P CB -0.599 31.100 31.700 -0.001 0.000 1.943 86 M N 1.201 120.787 119.600 -0.023 0.000 2.249 86 M HA 0.295 4.775 4.480 0.000 0.000 0.351 86 M C 2.094 178.416 176.300 0.036 0.000 1.180 86 M CA -0.453 54.847 55.300 0.001 0.000 1.127 86 M CB 1.414 34.008 32.600 -0.010 0.000 1.546 86 M HN 0.032 nan 8.290 nan 0.000 0.461 87 M N 1.538 121.184 119.600 0.076 0.000 2.374 87 M HA -0.052 4.428 4.480 0.000 0.000 0.264 87 M C 1.454 177.932 176.300 0.296 0.000 1.067 87 M CA 1.788 57.201 55.300 0.190 0.000 1.103 87 M CB -0.440 32.255 32.600 0.159 0.000 1.402 87 M HN 0.748 nan 8.290 nan 0.000 0.444 88 I N 1.134 121.794 120.570 0.150 0.000 2.916 88 I HA -0.116 4.054 4.170 0.000 0.000 0.267 88 I C 1.140 177.209 176.117 -0.081 0.000 1.263 88 I CA 0.813 62.138 61.300 0.042 0.000 1.471 88 I CB 0.149 38.152 38.000 0.006 0.000 1.089 88 I HN 0.385 nan 8.210 nan 0.000 0.468 89 L N 0.290 121.505 121.223 -0.014 0.000 2.769 89 L HA 0.313 4.653 4.340 0.000 0.000 0.240 89 L C 0.014 176.888 176.870 0.007 0.000 1.163 89 L CA -0.125 54.689 54.840 -0.044 0.000 0.962 89 L CB -0.093 41.894 42.059 -0.120 0.000 1.258 89 L HN 0.145 nan 8.230 nan 0.000 0.513 90 M N -0.930 118.731 119.600 0.102 0.000 2.602 90 M HA 0.401 4.881 4.480 0.000 0.000 0.312 90 M C -1.116 175.314 176.300 0.218 0.000 1.181 90 M CA -0.706 54.687 55.300 0.155 0.000 0.910 90 M CB 2.440 35.149 32.600 0.182 0.000 1.723 90 M HN -0.166 nan 8.290 nan 0.000 0.459 91 D N 1.472 121.979 120.400 0.178 0.000 2.332 91 D HA 0.479 5.119 4.640 0.000 0.000 0.252 91 D C -2.389 174.009 176.300 0.164 0.000 1.050 91 D CA -1.306 52.789 54.000 0.159 0.000 0.970 91 D CB 0.682 41.568 40.800 0.143 0.000 1.141 91 D HN 0.152 nan 8.370 nan 0.000 0.485 92 P HA 0.072 nan 4.420 nan 0.000 0.268 92 P C -1.610 175.742 177.300 0.086 0.000 1.208 92 P CA -0.671 62.499 63.100 0.118 0.000 0.777 92 P CB 0.147 31.898 31.700 0.084 0.000 0.875 93 P HA -0.063 nan 4.420 nan 0.000 0.227 93 P C 0.530 177.860 177.300 0.050 0.000 1.161 93 P CA 1.034 64.165 63.100 0.052 0.000 0.788 93 P CB 0.238 31.958 31.700 0.033 0.000 0.822 94 D N -0.627 119.812 120.400 0.065 0.000 2.117 94 D HA -0.195 4.445 4.640 0.000 0.000 0.197 94 D C 1.974 178.308 176.300 0.057 0.000 0.987 94 D CA 1.026 55.058 54.000 0.053 0.000 0.829 94 D CB -0.935 39.900 40.800 0.059 0.000 0.961 94 D HN 0.365 nan 8.370 nan 0.000 0.460 95 H N 0.801 119.888 119.070 0.029 0.000 2.319 95 H HA -0.127 4.429 4.556 -0.000 0.000 0.297 95 H C 1.489 176.810 175.328 -0.012 0.000 1.097 95 H CA 2.155 58.217 56.048 0.023 0.000 1.285 95 H CB 0.125 29.900 29.762 0.021 0.000 1.368 95 H HN 0.065 nan 8.280 nan 0.000 0.495 96 T N 1.001 115.473 114.554 -0.136 0.000 2.684 96 T HA -0.178 4.172 4.350 0.000 0.000 0.267 96 T C 2.144 176.748 174.700 -0.161 0.000 1.036 96 T CA 1.610 63.609 62.100 -0.167 0.000 1.148 96 T CB -0.286 68.564 68.868 -0.029 0.000 0.863 96 T HN 0.393 nan 8.240 nan 0.000 0.436 97 R N 0.793 121.238 120.500 -0.092 0.000 2.080 97 R HA -0.028 4.312 4.340 0.000 0.000 0.236 97 R C 2.384 178.634 176.300 -0.083 0.000 1.137 97 R CA 1.356 57.417 56.100 -0.066 0.000 0.943 97 R CB -0.473 29.808 30.300 -0.031 0.000 0.846 97 R HN 0.359 nan 8.270 nan 0.000 0.431 98 L N 0.101 121.263 121.223 -0.101 0.000 2.072 98 L HA -0.067 4.273 4.340 0.000 0.000 0.205 98 L C 2.795 179.593 176.870 -0.120 0.000 1.079 98 L CA 1.094 55.883 54.840 -0.085 0.000 0.752 98 L CB -0.384 41.642 42.059 -0.054 0.000 0.906 98 L HN 0.173 nan 8.230 nan 0.000 0.436 99 R N 1.007 121.362 120.500 -0.242 0.000 2.081 99 R HA -0.198 4.142 4.340 0.000 0.000 0.235 99 R C 2.213 178.437 176.300 -0.126 0.000 1.131 99 R CA 1.683 57.639 56.100 -0.239 0.000 0.960 99 R CB -0.340 29.670 30.300 -0.483 0.000 0.856 99 R HN 0.168 nan 8.270 nan 0.000 0.436 100 K N -0.222 120.107 120.400 -0.118 0.000 2.057 100 K HA -0.147 4.173 4.320 0.000 0.000 0.207 100 K C 1.995 178.579 176.600 -0.026 0.000 1.049 100 K CA 1.574 57.826 56.287 -0.058 0.000 0.931 100 K CB -0.241 32.226 32.500 -0.054 0.000 0.714 100 K HN 0.256 nan 8.250 nan 0.000 0.440 101 L N 0.416 121.622 121.223 -0.028 0.000 2.083 101 L HA -0.114 4.226 4.340 0.000 0.000 0.209 101 L C 2.002 178.887 176.870 0.025 0.000 1.083 101 L CA 1.103 55.940 54.840 -0.005 0.000 0.752 101 L CB -0.042 42.010 42.059 -0.012 0.000 0.899 101 L HN 0.027 nan 8.230 nan 0.000 0.433 102 V N -0.976 118.958 119.914 0.032 0.000 3.307 102 V HA 0.134 4.254 4.120 0.000 0.000 0.253 102 V C 2.257 178.460 176.094 0.181 0.000 1.149 102 V CA 0.985 63.350 62.300 0.108 0.000 1.112 102 V CB 0.074 31.936 31.823 0.066 0.000 0.777 102 V HN 0.559 nan 8.190 nan 0.000 0.464 103 G N 0.319 109.172 108.800 0.090 0.000 2.505 103 G HA2 -0.298 3.662 3.960 0.000 0.000 0.220 103 G HA3 -0.298 3.662 3.960 0.000 0.000 0.220 103 G C 1.662 176.637 174.900 0.125 0.000 1.145 103 G CA 1.016 46.176 45.100 0.100 0.000 0.761 103 G HN 0.471 nan 8.290 nan 0.000 0.571 104 R N 0.237 120.785 120.500 0.079 0.000 2.120 104 R HA -0.021 4.319 4.340 0.000 0.000 0.234 104 R C 2.813 179.130 176.300 0.028 0.000 1.123 104 R CA 1.284 57.411 56.100 0.045 0.000 0.975 104 R CB -0.222 30.089 30.300 0.018 0.000 0.866 104 R HN 0.328 nan 8.270 nan 0.000 0.446 105 S N -0.133 115.593 115.700 0.043 0.000 2.515 105 S HA -0.004 4.466 4.470 0.000 0.000 0.231 105 S C 0.599 175.001 174.600 -0.329 0.000 0.987 105 S CA 0.783 58.904 58.200 -0.132 0.000 0.936 105 S CB 0.092 63.204 63.200 -0.146 0.000 0.766 105 S HN 0.199 nan 8.310 nan 0.000 0.528 106 F N 1.815 121.759 119.950 -0.011 0.000 2.764 106 F HA 0.198 4.725 4.527 0.000 0.000 0.310 106 F C 1.197 176.993 175.800 -0.007 0.000 1.124 106 F CA -0.718 57.276 58.000 -0.011 0.000 1.252 106 F CB -0.320 38.673 39.000 -0.012 0.000 1.010 106 F HN -0.013 nan 8.300 nan 0.000 0.518 107 T N -2.432 112.175 114.554 0.090 0.000 2.855 107 T HA 0.007 4.357 4.350 0.000 0.000 0.322 107 T C 1.516 176.242 174.700 0.044 0.000 1.088 107 T CA 0.103 62.238 62.100 0.058 0.000 1.104 107 T CB 1.493 70.376 68.868 0.025 0.000 0.996 107 T HN 0.084 nan 8.240 nan 0.000 0.549 108 V N 2.106 122.044 119.914 0.040 0.000 2.407 108 V HA -0.149 3.971 4.120 0.000 0.000 0.248 108 V C 2.651 178.755 176.094 0.017 0.000 1.055 108 V CA 1.431 63.751 62.300 0.034 0.000 1.049 108 V CB -0.736 31.108 31.823 0.034 0.000 0.662 108 V HN 0.873 nan 8.190 nan 0.000 0.455 109 R N -0.573 119.932 120.500 0.009 0.000 2.075 109 R HA -0.046 4.294 4.340 0.000 0.000 0.232 109 R C 2.547 178.839 176.300 -0.013 0.000 1.126 109 R CA 1.342 57.442 56.100 -0.001 0.000 0.963 109 R CB -0.545 29.754 30.300 -0.002 0.000 0.858 109 R HN 0.417 nan 8.270 nan 0.000 0.435 110 R N 0.457 120.942 120.500 -0.024 0.000 2.091 110 R HA -0.038 4.302 4.340 0.000 0.000 0.238 110 R C 2.210 178.473 176.300 -0.062 0.000 1.136 110 R CA 1.271 57.339 56.100 -0.054 0.000 0.959 110 R CB -0.299 29.951 30.300 -0.084 0.000 0.856 110 R HN 0.226 nan 8.270 nan 0.000 0.437 111 M N 0.715 120.292 119.600 -0.039 0.000 2.132 111 M HA -0.103 4.377 4.480 0.000 0.000 0.263 111 M C 1.623 177.917 176.300 -0.010 0.000 1.065 111 M CA 1.226 56.512 55.300 -0.024 0.000 1.122 111 M CB -1.239 31.372 32.600 0.019 0.000 1.365 111 M HN 0.022 nan 8.290 nan 0.000 0.411 112 N N 1.018 119.718 118.700 0.000 0.000 2.137 112 N HA -0.185 4.555 4.740 0.000 0.000 0.190 112 N C 1.498 177.005 175.510 -0.004 0.000 1.017 112 N CA 1.251 54.304 53.050 0.005 0.000 0.859 112 N CB -0.372 38.120 38.487 0.009 0.000 1.002 112 N HN 0.529 nan 8.380 nan 0.000 0.428 113 E N 0.059 120.250 120.200 -0.015 0.000 2.333 113 E HA -0.048 4.302 4.350 0.000 0.000 0.198 113 E C 1.525 178.113 176.600 -0.021 0.000 1.007 113 E CA 0.315 56.704 56.400 -0.019 0.000 0.845 113 E CB 0.011 29.694 29.700 -0.028 0.000 0.766 113 E HN 0.375 nan 8.360 nan 0.000 0.507 114 L N 0.327 121.536 121.223 -0.024 0.000 2.446 114 L HA -0.027 4.313 4.340 0.000 0.000 0.219 114 L C 2.363 179.227 176.870 -0.010 0.000 1.116 114 L CA 0.271 55.096 54.840 -0.024 0.000 0.844 114 L CB -0.088 41.951 42.059 -0.033 0.000 0.970 114 L HN 0.136 nan 8.230 nan 0.000 0.457 115 E N 1.159 121.359 120.200 -0.001 0.000 2.097 115 E HA -0.244 4.106 4.350 0.000 0.000 0.196 115 E C -0.631 175.974 176.600 0.008 0.000 1.000 115 E CA 1.605 58.010 56.400 0.008 0.000 0.804 115 E CB -0.484 29.226 29.700 0.015 0.000 0.740 115 E HN 0.308 nan 8.360 nan 0.000 0.454 116 P HA -0.178 nan 4.420 nan 0.000 0.215 116 P C 1.109 178.411 177.300 0.004 0.000 1.153 116 P CA 1.526 64.629 63.100 0.006 0.000 0.853 116 P CB -0.051 31.650 31.700 0.002 0.000 0.788 117 R N 0.110 120.608 120.500 -0.003 0.000 2.073 117 R HA -0.013 4.327 4.340 0.000 0.000 0.229 117 R C 2.160 178.457 176.300 -0.006 0.000 1.120 117 R CA 1.390 57.487 56.100 -0.006 0.000 0.967 117 R CB -1.602 28.690 30.300 -0.013 0.000 0.862 117 R HN 0.126 nan 8.270 nan 0.000 0.436 118 I N 0.032 120.598 120.570 -0.007 0.000 2.163 118 I HA -0.314 3.856 4.170 0.000 0.000 0.243 118 I C 1.853 177.970 176.117 0.000 0.000 1.085 118 I CA 1.974 63.268 61.300 -0.010 0.000 1.347 118 I CB -0.575 37.422 38.000 -0.005 0.000 1.044 118 I HN 0.213 nan 8.210 nan 0.000 0.408 119 T N 0.071 114.633 114.554 0.014 0.000 2.684 119 T HA -0.217 4.133 4.350 0.000 0.000 0.267 119 T C 1.758 176.475 174.700 0.028 0.000 1.036 119 T CA 1.530 63.647 62.100 0.028 0.000 1.148 119 T CB -0.330 68.556 68.868 0.030 0.000 0.863 119 T HN 0.424 nan 8.240 nan 0.000 0.436 120 E N 0.364 120.575 120.200 0.018 0.000 2.110 120 E HA -0.075 4.275 4.350 0.000 0.000 0.193 120 E C 2.173 178.785 176.600 0.019 0.000 0.988 120 E CA 0.896 57.307 56.400 0.018 0.000 0.804 120 E CB -0.274 29.433 29.700 0.010 0.000 0.745 120 E HN 0.499 nan 8.360 nan 0.000 0.458 121 I N 0.874 121.449 120.570 0.007 0.000 2.202 121 I HA -0.250 3.920 4.170 0.000 0.000 0.242 121 I C 2.546 178.671 176.117 0.013 0.000 1.091 121 I CA 0.893 62.191 61.300 -0.002 0.000 1.368 121 I CB -0.292 37.690 38.000 -0.029 0.000 1.058 121 I HN 0.079 nan 8.210 nan 0.000 0.410 122 A N 0.685 123.516 122.820 0.019 0.000 1.858 122 A HA -0.249 4.071 4.320 0.000 0.000 0.216 122 A C 1.963 179.642 177.584 0.158 0.000 1.190 122 A CA 2.178 54.264 52.037 0.083 0.000 0.617 122 A CB -0.705 18.349 19.000 0.091 0.000 0.827 122 A HN 0.334 nan 8.150 nan 0.000 0.443 123 D N -0.303 120.156 120.400 0.099 0.000 2.123 123 D HA -0.097 4.544 4.640 0.000 0.000 0.196 123 D C 2.047 178.387 176.300 0.067 0.000 0.992 123 D CA 1.500 55.548 54.000 0.079 0.000 0.833 123 D CB -0.759 40.072 40.800 0.052 0.000 0.954 123 D HN 0.448 nan 8.370 nan 0.000 0.455 124 G N 0.466 109.300 108.800 0.057 0.000 2.418 124 G HA2 -0.196 3.764 3.960 0.000 0.000 0.217 124 G HA3 -0.196 3.764 3.960 0.000 0.000 0.217 124 G C 1.775 176.712 174.900 0.062 0.000 1.158 124 G CA 0.370 45.497 45.100 0.046 0.000 0.771 124 G HN 0.258 nan 8.290 nan 0.000 0.545 125 L N -0.144 121.139 121.223 0.099 0.000 2.056 125 L HA 0.053 4.393 4.340 0.000 0.000 0.207 125 L C 2.889 179.835 176.870 0.126 0.000 1.078 125 L CA 0.433 55.358 54.840 0.141 0.000 0.749 125 L CB -0.380 41.818 42.059 0.232 0.000 0.901 125 L HN 0.160 nan 8.230 nan 0.000 0.433 126 L N -0.310 120.989 121.223 0.127 0.000 2.012 126 L HA -0.244 4.096 4.340 0.000 0.000 0.210 126 L C 2.837 179.703 176.870 -0.006 0.000 1.073 126 L CA 1.351 56.198 54.840 0.011 0.000 0.748 126 L CB -0.750 41.315 42.059 0.010 0.000 0.891 126 L HN 0.272 nan 8.230 nan 0.000 0.431 127 A N -0.136 122.694 122.820 0.017 0.000 2.019 127 A HA -0.102 4.218 4.320 0.000 0.000 0.219 127 A C 2.256 179.842 177.584 0.004 0.000 1.164 127 A CA 1.674 53.715 52.037 0.006 0.000 0.644 127 A CB -0.905 18.104 19.000 0.014 0.000 0.805 127 A HN 0.480 nan 8.150 nan 0.000 0.449 128 G N -1.171 107.637 108.800 0.014 0.000 2.838 128 G HA2 0.331 4.291 3.960 0.000 0.000 0.210 128 G HA3 0.331 4.291 3.960 0.000 0.000 0.210 128 G C 0.504 175.405 174.900 0.002 0.000 1.153 128 G CA -0.295 44.811 45.100 0.011 0.000 0.778 128 G HN 0.377 nan 8.290 nan 0.000 0.539 129 L N 2.694 123.912 121.223 -0.009 0.000 2.367 129 L HA 0.263 4.603 4.340 0.000 0.000 0.275 129 L C -1.598 175.249 176.870 -0.040 0.000 1.129 129 L CA -1.755 53.068 54.840 -0.029 0.000 0.839 129 L CB 1.001 43.021 42.059 -0.064 0.000 1.133 129 L HN 0.016 nan 8.230 nan 0.000 0.453 130 P HA 0.047 nan 4.420 nan 0.000 0.270 130 P C 0.452 177.726 177.300 -0.043 0.000 1.223 130 P CA -0.289 62.791 63.100 -0.034 0.000 0.785 130 P CB 0.669 32.352 31.700 -0.029 0.000 0.923 131 T N -0.611 113.922 114.554 -0.036 0.000 2.788 131 T HA -0.081 4.269 4.350 0.000 0.000 0.268 131 T C 0.492 175.167 174.700 -0.041 0.000 1.044 131 T CA 1.682 63.760 62.100 -0.038 0.000 1.139 131 T CB -0.495 68.356 68.868 -0.028 0.000 0.867 131 T HN 0.737 nan 8.240 nan 0.000 0.454 132 D N -1.766 118.612 120.400 -0.037 0.000 2.639 132 D HA 0.508 5.148 4.640 0.000 0.000 0.271 132 D C 0.044 176.324 176.300 -0.034 0.000 1.254 132 D CA -0.030 53.948 54.000 -0.036 0.000 0.810 132 D CB 0.750 41.532 40.800 -0.029 0.000 1.351 132 D HN 0.307 nan 8.370 nan 0.000 0.427 133 G N -0.486 108.294 108.800 -0.032 0.000 2.685 133 G HA2 0.072 4.032 3.960 0.000 0.000 0.387 133 G HA3 0.072 4.032 3.960 0.000 0.000 0.387 133 G C -2.617 172.263 174.900 -0.032 0.000 1.324 133 G CA -0.561 44.522 45.100 -0.029 0.000 0.878 133 G HN 0.761 nan 8.290 nan 0.000 0.527 134 P HA 0.420 nan 4.420 nan 0.000 0.265 134 P C 0.014 177.294 177.300 -0.033 0.000 1.222 134 P CA 0.595 63.676 63.100 -0.031 0.000 0.767 134 P CB 0.893 32.577 31.700 -0.027 0.000 0.801 135 V N 0.989 120.880 119.914 -0.038 0.000 2.638 135 V HA 0.471 4.591 4.120 0.000 0.000 0.306 135 V C -0.888 175.185 176.094 -0.035 0.000 1.052 135 V CA -1.070 61.208 62.300 -0.037 0.000 0.885 135 V CB 2.174 33.972 31.823 -0.042 0.000 0.999 135 V HN 0.318 nan 8.190 nan 0.000 0.424 136 D N 4.121 124.504 120.400 -0.028 0.000 2.365 136 D HA 0.214 4.854 4.640 0.000 0.000 0.237 136 D C 0.690 176.989 176.300 -0.002 0.000 1.190 136 D CA -0.254 53.730 54.000 -0.026 0.000 0.867 136 D CB 1.535 42.313 40.800 -0.036 0.000 1.050 136 D HN 0.621 nan 8.370 nan 0.000 0.491 137 L N 4.451 125.675 121.223 0.001 0.000 2.275 137 L HA -0.108 4.232 4.340 0.000 0.000 0.215 137 L C 1.754 178.687 176.870 0.105 0.000 1.119 137 L CA 1.265 56.134 54.840 0.048 0.000 0.790 137 L CB -0.241 41.830 42.059 0.019 0.000 0.919 137 L HN 0.531 nan 8.230 nan 0.000 0.443 138 M N -1.129 118.504 119.600 0.054 0.000 2.074 138 M HA -0.137 4.343 4.480 0.000 0.000 0.258 138 M C 2.450 178.805 176.300 0.092 0.000 1.083 138 M CA 1.501 56.842 55.300 0.068 0.000 1.128 138 M CB -1.336 31.269 32.600 0.008 0.000 1.301 138 M HN 0.127 nan 8.290 nan 0.000 0.417 139 R N 0.942 121.445 120.500 0.005 0.000 2.105 139 R HA -0.132 4.208 4.340 0.000 0.000 0.239 139 R C 1.767 178.123 176.300 0.094 0.000 1.135 139 R CA 1.498 57.582 56.100 -0.027 0.000 0.967 139 R CB -0.247 29.989 30.300 -0.107 0.000 0.861 139 R HN 0.320 nan 8.270 nan 0.000 0.442 140 E N -1.822 118.436 120.200 0.097 0.000 2.442 140 E HA -0.061 4.289 4.350 0.000 0.000 0.195 140 E C 0.474 177.205 176.600 0.218 0.000 1.030 140 E CA 0.645 57.119 56.400 0.123 0.000 0.869 140 E CB 0.344 30.090 29.700 0.076 0.000 0.857 140 E HN 0.498 nan 8.360 nan 0.000 0.505 141 Y N -1.043 119.291 120.300 0.056 0.000 3.213 141 Y HA 0.278 4.828 4.550 -0.000 0.000 0.208 141 Y C 1.970 177.905 175.900 0.058 0.000 1.044 141 Y CA 0.737 58.861 58.100 0.041 0.000 1.520 141 Y CB -0.250 38.216 38.460 0.010 0.000 1.447 141 Y HN -0.083 nan 8.280 nan 0.000 0.393 142 A N 0.409 123.295 122.820 0.109 0.000 1.930 142 A HA -0.140 4.180 4.320 0.000 0.000 0.217 142 A C 1.883 179.485 177.584 0.030 0.000 1.175 142 A CA 1.737 53.791 52.037 0.029 0.000 0.627 142 A CB -1.187 17.887 19.000 0.123 0.000 0.815 142 A HN 0.646 nan 8.150 nan 0.000 0.443 143 F N 0.270 120.193 119.950 -0.044 0.000 2.234 143 F HA -0.095 4.432 4.527 0.000 0.000 0.296 143 F C 2.420 178.169 175.800 -0.085 0.000 1.089 143 F CA 1.676 59.648 58.000 -0.047 0.000 1.343 143 F CB -0.057 38.931 39.000 -0.020 0.000 1.040 143 F HN 0.161 nan 8.300 nan 0.000 0.498 144 Q N 0.648 120.438 119.800 -0.018 0.000 2.119 144 Q HA -0.129 4.211 4.340 0.000 0.000 0.201 144 Q C 2.467 178.336 176.000 -0.218 0.000 0.972 144 Q CA 1.763 57.499 55.803 -0.112 0.000 0.847 144 Q CB -0.488 28.256 28.738 0.010 0.000 0.903 144 Q HN 0.518 nan 8.270 nan 0.000 0.433 145 I N 1.533 121.954 120.570 -0.248 0.000 2.090 145 I HA -0.237 3.933 4.170 0.000 0.000 0.236 145 I C -0.633 175.361 176.117 -0.204 0.000 1.064 145 I CA 1.341 62.500 61.300 -0.234 0.000 1.324 145 I CB -1.529 36.291 38.000 -0.300 0.000 1.044 145 I HN 0.140 nan 8.210 nan 0.000 0.399 146 P HA -0.090 nan 4.420 nan 0.000 0.218 146 P C 1.947 179.076 177.300 -0.285 0.000 1.149 146 P CA 1.253 64.234 63.100 -0.198 0.000 0.817 146 P CB -0.053 31.547 31.700 -0.167 0.000 0.785 147 V N 0.299 119.932 119.914 -0.469 0.000 2.358 147 V HA -0.233 3.887 4.120 0.000 0.000 0.246 147 V C 2.972 178.896 176.094 -0.283 0.000 1.047 147 V CA 2.013 63.964 62.300 -0.581 0.000 1.035 147 V CB -1.294 29.966 31.823 -0.939 0.000 0.658 147 V HN 0.133 nan 8.190 nan 0.000 0.452 148 Q N -0.096 119.579 119.800 -0.208 0.000 2.050 148 Q HA -0.186 4.154 4.340 0.000 0.000 0.202 148 Q C 2.159 178.116 176.000 -0.072 0.000 0.980 148 Q CA 2.430 58.172 55.803 -0.102 0.000 0.840 148 Q CB -0.222 28.466 28.738 -0.083 0.000 0.898 148 Q HN 0.463 nan 8.270 nan 0.000 0.424 149 V N 0.578 120.441 119.914 -0.086 0.000 2.255 149 V HA -0.272 3.848 4.120 0.000 0.000 0.247 149 V C 2.259 178.333 176.094 -0.034 0.000 1.051 149 V CA 1.770 64.038 62.300 -0.053 0.000 1.018 149 V CB -0.603 31.191 31.823 -0.049 0.000 0.641 149 V HN 0.450 nan 8.190 nan 0.000 0.445 150 I N -0.529 120.013 120.570 -0.047 0.000 2.286 150 I HA -0.210 3.960 4.170 0.000 0.000 0.248 150 I C 2.367 178.492 176.117 0.014 0.000 1.115 150 I CA 1.413 62.711 61.300 -0.004 0.000 1.392 150 I CB -0.454 37.541 38.000 -0.009 0.000 1.065 150 I HN 0.334 nan 8.210 nan 0.000 0.418 151 C N 0.202 119.511 119.300 0.015 0.000 2.425 151 C HA -0.137 4.323 4.460 0.000 0.000 0.277 151 C C 2.596 177.612 174.990 0.043 0.000 1.280 151 C CA 0.957 60.014 59.018 0.065 0.000 1.744 151 C CB -1.132 26.674 27.740 0.112 0.000 1.989 151 C HN 0.519 nan 8.230 nan 0.000 0.491 152 E N 0.056 120.266 120.200 0.017 0.000 2.072 152 E HA -0.157 4.193 4.350 0.000 0.000 0.190 152 E C 2.012 178.609 176.600 -0.003 0.000 0.982 152 E CA 0.684 57.088 56.400 0.007 0.000 0.803 152 E CB -0.251 29.446 29.700 -0.005 0.000 0.755 152 E HN 0.402 nan 8.360 nan 0.000 0.453 153 L N 0.988 122.206 121.223 -0.009 0.000 2.046 153 L HA -0.147 4.193 4.340 0.000 0.000 0.208 153 L C 1.931 178.797 176.870 -0.007 0.000 1.077 153 L CA 1.671 56.495 54.840 -0.027 0.000 0.747 153 L CB -0.337 41.707 42.059 -0.025 0.000 0.896 153 L HN 0.119 nan 8.230 nan 0.000 0.432 154 L N -0.901 120.333 121.223 0.018 0.000 2.270 154 L HA 0.216 4.556 4.340 0.000 0.000 0.210 154 L C 1.310 178.187 176.870 0.012 0.000 1.104 154 L CA 0.599 55.452 54.840 0.021 0.000 0.804 154 L CB -0.658 41.413 42.059 0.021 0.000 0.937 154 L HN 0.509 nan 8.230 nan 0.000 0.450 155 G N 1.357 110.169 108.800 0.020 0.000 2.303 155 G HA2 -0.225 3.735 3.960 0.000 0.000 0.260 155 G HA3 -0.225 3.735 3.960 0.000 0.000 0.260 155 G C -0.236 174.696 174.900 0.053 0.000 1.106 155 G CA -0.424 44.694 45.100 0.030 0.000 0.900 155 G HN 0.155 nan 8.290 nan 0.000 0.495 156 L N 0.648 121.919 121.223 0.079 0.000 2.276 156 L HA 0.406 4.746 4.340 0.000 0.000 0.286 156 L C -1.670 175.352 176.870 0.252 0.000 1.061 156 L CA -2.178 52.754 54.840 0.153 0.000 0.807 156 L CB 1.125 43.222 42.059 0.065 0.000 1.177 156 L HN -0.041 nan 8.230 nan 0.000 0.429 157 P HA 0.012 nan 4.420 nan 0.000 0.264 157 P C 0.456 177.893 177.300 0.229 0.000 1.193 157 P CA -0.046 63.193 63.100 0.232 0.000 0.763 157 P CB 1.069 32.907 31.700 0.230 0.000 0.810 158 A N 4.618 127.519 122.820 0.135 0.000 1.958 158 A HA -0.247 4.073 4.320 0.000 0.000 0.221 158 A C 1.837 179.430 177.584 0.015 0.000 1.178 158 A CA 1.851 53.932 52.037 0.075 0.000 0.642 158 A CB -0.888 18.140 19.000 0.046 0.000 0.816 158 A HN 0.691 nan 8.150 nan 0.000 0.453 159 E N -0.453 119.765 120.200 0.030 0.000 2.347 159 E HA -0.153 4.197 4.350 0.000 0.000 0.196 159 E C 0.068 176.623 176.600 -0.075 0.000 1.008 159 E CA 1.222 57.614 56.400 -0.012 0.000 0.852 159 E CB -0.326 29.387 29.700 0.022 0.000 0.783 159 E HN 0.592 nan 8.360 nan 0.000 0.505 160 D N 0.841 121.190 120.400 -0.084 0.000 2.369 160 D HA 0.106 4.746 4.640 0.000 0.000 0.211 160 D C 1.615 177.373 176.300 -0.903 0.000 1.077 160 D CA -0.151 53.688 54.000 -0.267 0.000 0.842 160 D CB 0.095 40.922 40.800 0.046 0.000 0.947 160 D HN 0.172 nan 8.370 nan 0.000 0.509 161 R N 1.074 121.073 120.500 -0.834 0.000 2.091 161 R HA -0.162 4.178 4.340 0.000 0.000 0.238 161 R C 1.633 177.411 176.300 -0.870 0.000 1.136 161 R CA 1.953 57.367 56.100 -1.144 0.000 0.959 161 R CB -0.175 29.905 30.300 -0.366 0.000 0.856 161 R HN 0.300 nan 8.270 nan 0.000 0.437 162 D N 0.500 120.581 120.400 -0.532 0.000 2.126 162 D HA -0.231 4.409 4.640 0.000 0.000 0.190 162 D C 1.277 177.242 176.300 -0.558 0.000 1.001 162 D CA 1.721 55.478 54.000 -0.406 0.000 0.841 162 D CB -0.419 40.206 40.800 -0.290 0.000 0.949 162 D HN 0.158 nan 8.370 nan 0.000 0.446 163 D N 0.169 120.135 120.400 -0.723 0.000 2.078 163 D HA -0.132 4.508 4.640 0.000 0.000 0.193 163 D C 2.137 177.520 176.300 -1.527 0.000 0.990 163 D CA 1.178 54.548 54.000 -1.050 0.000 0.827 163 D CB -0.524 39.730 40.800 -0.911 0.000 0.975 163 D HN 0.464 nan 8.370 nan 0.000 0.451 164 F N 1.580 120.891 119.950 -1.065 0.000 2.325 164 F HA 0.014 4.541 4.527 -0.000 0.000 0.299 164 F C 2.347 177.862 175.800 -0.475 0.000 1.090 164 F CA 0.912 58.454 58.000 -0.764 0.000 1.392 164 F CB -1.259 37.510 39.000 -0.386 0.000 1.053 164 F HN -0.104 nan 8.300 nan 0.000 0.521 165 S N 1.109 116.665 115.700 -0.239 0.000 2.399 165 S HA -0.094 4.376 4.470 0.000 0.000 0.231 165 S C 2.203 176.753 174.600 -0.084 0.000 1.022 165 S CA 0.783 58.983 58.200 -0.000 0.000 0.983 165 S CB -1.101 62.290 63.200 0.319 0.000 0.803 165 S HN 0.528 nan 8.310 nan 0.000 0.480 166 A N 1.437 124.087 122.820 -0.283 0.000 1.873 166 A HA 0.019 4.339 4.320 0.000 0.000 0.215 166 A C 2.091 179.635 177.584 -0.067 0.000 1.186 166 A CA 1.308 53.209 52.037 -0.225 0.000 0.616 166 A CB -1.140 17.654 19.000 -0.342 0.000 0.823 166 A HN 0.778 nan 8.150 nan 0.000 0.442 167 W N -0.021 121.278 121.300 -0.001 0.000 2.388 167 W HA -0.046 4.614 4.660 0.000 0.000 0.294 167 W C 2.881 179.405 176.519 0.008 0.000 1.212 167 W CA 0.854 58.204 57.345 0.008 0.000 1.271 167 W CB -1.538 27.934 29.460 0.020 0.000 1.126 167 W HN 0.465 nan 8.180 nan 0.000 0.535 168 S N 1.015 116.819 115.700 0.175 0.000 2.356 168 S HA -0.181 4.289 4.470 0.000 0.000 0.223 168 S C 2.201 176.867 174.600 0.109 0.000 1.032 168 S CA 2.456 60.716 58.200 0.099 0.000 1.005 168 S CB -0.641 62.528 63.200 -0.052 0.000 0.867 168 S HN 0.215 nan 8.310 nan 0.000 0.449 169 S N 0.886 116.647 115.700 0.101 0.000 2.402 169 S HA -0.034 4.436 4.470 0.000 0.000 0.229 169 S C 1.838 176.481 174.600 0.072 0.000 1.021 169 S CA 1.186 59.439 58.200 0.089 0.000 0.974 169 S CB -0.935 62.301 63.200 0.060 0.000 0.800 169 S HN 0.378 nan 8.310 nan 0.000 0.484 170 V N 2.261 122.226 119.914 0.085 0.000 2.343 170 V HA -0.124 3.996 4.120 0.000 0.000 0.247 170 V C 2.493 178.631 176.094 0.075 0.000 1.051 170 V CA 1.749 64.097 62.300 0.080 0.000 1.036 170 V CB -0.882 31.010 31.823 0.115 0.000 0.654 170 V HN 0.472 nan 8.190 nan 0.000 0.451 171 L N -0.839 120.438 121.223 0.090 0.000 2.201 171 L HA -0.076 4.264 4.340 0.000 0.000 0.212 171 L C 2.189 179.099 176.870 0.067 0.000 1.105 171 L CA 0.783 55.668 54.840 0.075 0.000 0.775 171 L CB -0.299 41.809 42.059 0.082 0.000 0.913 171 L HN 0.195 nan 8.230 nan 0.000 0.440 172 V N -1.978 117.979 119.914 0.073 0.000 3.263 172 V HA 0.037 4.157 4.120 0.000 0.000 0.248 172 V C 0.697 176.829 176.094 0.063 0.000 1.145 172 V CA 0.425 62.770 62.300 0.075 0.000 1.107 172 V CB 0.092 31.971 31.823 0.093 0.000 0.797 172 V HN 0.243 nan 8.190 nan 0.000 0.467 173 D N 0.555 120.981 120.400 0.043 0.000 2.398 173 D HA 0.133 4.773 4.640 0.000 0.000 0.247 173 D C -0.150 176.152 176.300 0.004 0.000 1.227 173 D CA -0.116 53.887 54.000 0.004 0.000 0.980 173 D CB 0.478 41.267 40.800 -0.019 0.000 1.106 173 D HN 0.074 nan 8.370 nan 0.000 0.493 174 D N -0.039 120.341 120.400 -0.033 0.000 2.994 174 D HA 0.101 4.741 4.640 0.000 0.000 0.240 174 D C -0.245 176.055 176.300 0.000 0.000 1.195 174 D CA 0.052 54.051 54.000 -0.002 0.000 0.957 174 D CB -0.386 40.419 40.800 0.009 0.000 1.105 174 D HN 0.022 nan 8.370 nan 0.000 0.477 175 S N 1.347 117.053 115.700 0.010 0.000 2.593 175 S HA 0.280 4.750 4.470 0.000 0.000 0.269 175 S C -2.064 172.551 174.600 0.024 0.000 1.334 175 S CA -1.035 57.175 58.200 0.016 0.000 1.015 175 S CB 0.588 63.803 63.200 0.026 0.000 0.912 175 S HN 0.177 nan 8.310 nan 0.000 0.541 176 P HA 0.175 nan 4.420 nan 0.000 0.269 176 P C 0.322 177.639 177.300 0.029 0.000 1.209 176 P CA -0.156 62.960 63.100 0.026 0.000 0.776 176 P CB 0.322 32.035 31.700 0.023 0.000 0.876 177 A N 2.600 125.438 122.820 0.031 0.000 1.997 177 A HA -0.252 4.068 4.320 0.000 0.000 0.221 177 A C 1.724 179.326 177.584 0.030 0.000 1.172 177 A CA 2.019 54.077 52.037 0.034 0.000 0.645 177 A CB -1.111 17.912 19.000 0.038 0.000 0.813 177 A HN 0.496 nan 8.150 nan 0.000 0.454 178 D N -0.130 120.285 120.400 0.024 0.000 2.178 178 D HA -0.081 4.559 4.640 0.000 0.000 0.202 178 D C 1.256 177.568 176.300 0.019 0.000 0.974 178 D CA 1.317 55.329 54.000 0.019 0.000 0.841 178 D CB -0.357 40.453 40.800 0.016 0.000 0.953 178 D HN 0.435 nan 8.370 nan 0.000 0.478 179 D N 0.497 120.912 120.400 0.026 0.000 2.149 179 D HA -0.064 4.576 4.640 0.000 0.000 0.201 179 D C 1.935 178.257 176.300 0.037 0.000 0.972 179 D CA 0.773 54.793 54.000 0.033 0.000 0.835 179 D CB -0.029 40.794 40.800 0.038 0.000 0.966 179 D HN 0.190 nan 8.370 nan 0.000 0.476 180 K N 0.394 120.815 120.400 0.035 0.000 2.057 180 K HA -0.040 4.280 4.320 0.000 0.000 0.206 180 K C 1.887 178.498 176.600 0.019 0.000 1.050 180 K CA 0.610 56.919 56.287 0.037 0.000 0.935 180 K CB -0.070 32.454 32.500 0.040 0.000 0.715 180 K HN 0.127 nan 8.250 nan 0.000 0.439 181 N N 0.811 119.519 118.700 0.013 0.000 2.104 181 N HA -0.160 4.580 4.740 0.000 0.000 0.190 181 N C 1.840 177.331 175.510 -0.032 0.000 1.024 181 N CA 1.311 54.358 53.050 -0.005 0.000 0.853 181 N CB -0.041 38.448 38.487 0.003 0.000 1.008 181 N HN 0.177 nan 8.380 nan 0.000 0.424 182 A N 1.101 123.905 122.820 -0.027 0.000 1.898 182 A HA 0.022 4.342 4.320 0.000 0.000 0.216 182 A C 2.373 179.889 177.584 -0.113 0.000 1.181 182 A CA 1.684 53.689 52.037 -0.054 0.000 0.620 182 A CB -0.636 18.352 19.000 -0.020 0.000 0.819 182 A HN 0.359 nan 8.150 nan 0.000 0.442 183 A N -0.585 122.200 122.820 -0.059 0.000 1.858 183 A HA -0.156 4.164 4.320 0.000 0.000 0.216 183 A C 2.303 179.800 177.584 -0.145 0.000 1.190 183 A CA 1.919 53.914 52.037 -0.069 0.000 0.617 183 A CB -0.580 18.479 19.000 0.097 0.000 0.827 183 A HN 0.572 nan 8.150 nan 0.000 0.443 184 M N -0.340 119.223 119.600 -0.063 0.000 2.108 184 M HA -0.133 4.347 4.480 0.000 0.000 0.261 184 M C 2.088 178.335 176.300 -0.087 0.000 1.066 184 M CA 1.913 57.187 55.300 -0.044 0.000 1.107 184 M CB -0.461 32.130 32.600 -0.016 0.000 1.356 184 M HN 0.448 nan 8.290 nan 0.000 0.406 185 G N 0.315 109.038 108.800 -0.129 0.000 2.418 185 G HA2 -0.216 3.744 3.960 0.000 0.000 0.217 185 G HA3 -0.216 3.744 3.960 0.000 0.000 0.217 185 G C 1.564 176.338 174.900 -0.210 0.000 1.158 185 G CA 0.817 45.833 45.100 -0.141 0.000 0.771 185 G HN 0.455 nan 8.290 nan 0.000 0.545 186 K N -0.349 119.794 120.400 -0.429 0.000 2.103 186 K HA 0.180 4.500 4.320 0.000 0.000 0.204 186 K C 2.406 178.449 176.600 -0.928 0.000 1.052 186 K CA 0.351 56.156 56.287 -0.803 0.000 0.945 186 K CB -0.242 31.439 32.500 -1.364 0.000 0.722 186 K HN 0.240 nan 8.250 nan 0.000 0.443 187 L N 0.734 121.571 121.223 -0.644 0.000 2.027 187 L HA -0.198 4.142 4.340 0.000 0.000 0.206 187 L C 2.753 179.651 176.870 0.046 0.000 1.074 187 L CA 1.339 56.106 54.840 -0.121 0.000 0.745 187 L CB -0.429 41.689 42.059 0.097 0.000 0.898 187 L HN 0.408 nan 8.230 nan 0.000 0.433 188 H N -0.196 118.827 119.070 -0.079 0.000 2.319 188 H HA -0.163 4.393 4.556 0.000 0.000 0.299 188 H C 1.873 177.180 175.328 -0.036 0.000 1.092 188 H CA 1.926 57.949 56.048 -0.042 0.000 1.302 188 H CB -0.075 29.652 29.762 -0.058 0.000 1.373 188 H HN 0.392 nan 8.280 nan 0.000 0.497 189 G N -0.355 108.513 108.800 0.113 0.000 2.421 189 G HA2 -0.340 3.620 3.960 0.000 0.000 0.216 189 G HA3 -0.340 3.620 3.960 0.000 0.000 0.216 189 G C 1.768 176.697 174.900 0.048 0.000 1.171 189 G CA 0.892 46.034 45.100 0.070 0.000 0.775 189 G HN 0.559 nan 8.290 nan 0.000 0.543 190 Y N 1.149 121.436 120.300 -0.022 0.000 2.128 190 Y HA -0.066 4.484 4.550 -0.000 0.000 0.284 190 Y C 2.520 178.458 175.900 0.064 0.000 1.154 190 Y CA 1.583 59.743 58.100 0.099 0.000 1.149 190 Y CB -0.296 38.351 38.460 0.312 0.000 0.976 190 Y HN 0.119 nan 8.280 nan 0.000 0.505 191 L N -0.901 120.275 121.223 -0.078 0.000 2.109 191 L HA -0.188 4.152 4.340 0.000 0.000 0.207 191 L C 2.511 179.234 176.870 -0.245 0.000 1.086 191 L CA 1.273 55.988 54.840 -0.208 0.000 0.760 191 L CB -0.660 41.356 42.059 -0.072 0.000 0.910 191 L HN 0.150 nan 8.230 nan 0.000 0.437 192 S N -0.065 115.493 115.700 -0.235 0.000 2.359 192 S HA -0.216 4.254 4.470 0.000 0.000 0.224 192 S C 1.536 176.050 174.600 -0.144 0.000 1.035 192 S CA 1.620 59.707 58.200 -0.190 0.000 1.018 192 S CB -0.369 62.747 63.200 -0.140 0.000 0.876 192 S HN 0.439 nan 8.310 nan 0.000 0.448 193 D N 1.389 121.704 120.400 -0.141 0.000 2.104 193 D HA -0.055 4.585 4.640 0.000 0.000 0.194 193 D C 1.923 178.120 176.300 -0.172 0.000 0.994 193 D CA 0.558 54.484 54.000 -0.123 0.000 0.830 193 D CB -0.527 40.221 40.800 -0.088 0.000 0.959 193 D HN 0.208 nan 8.370 nan 0.000 0.452 194 L N 0.446 121.480 121.223 -0.314 0.000 2.013 194 L HA -0.192 4.148 4.340 0.000 0.000 0.212 194 L C 2.370 179.144 176.870 -0.160 0.000 1.073 194 L CA 1.107 55.772 54.840 -0.292 0.000 0.753 194 L CB -0.259 41.529 42.059 -0.452 0.000 0.890 194 L HN 0.092 nan 8.230 nan 0.000 0.432 195 L N -0.768 120.365 121.223 -0.150 0.000 2.083 195 L HA -0.205 4.135 4.340 0.000 0.000 0.209 195 L C 2.636 179.464 176.870 -0.071 0.000 1.083 195 L CA 0.912 55.694 54.840 -0.097 0.000 0.752 195 L CB -0.544 41.458 42.059 -0.096 0.000 0.899 195 L HN 0.259 nan 8.230 nan 0.000 0.433 196 E N 0.326 120.482 120.200 -0.073 0.000 2.110 196 E HA -0.179 4.171 4.350 0.000 0.000 0.193 196 E C 2.316 178.893 176.600 -0.039 0.000 0.988 196 E CA 1.064 57.435 56.400 -0.048 0.000 0.804 196 E CB -0.075 29.600 29.700 -0.042 0.000 0.745 196 E HN 0.492 nan 8.360 nan 0.000 0.458 197 R N 0.545 121.017 120.500 -0.046 0.000 2.090 197 R HA 0.004 4.344 4.340 0.000 0.000 0.228 197 R C 2.331 178.616 176.300 -0.025 0.000 1.110 197 R CA 0.749 56.831 56.100 -0.030 0.000 0.973 197 R CB -0.049 30.234 30.300 -0.029 0.000 0.869 197 R HN 0.057 nan 8.270 nan 0.000 0.440 198 K N 0.390 120.769 120.400 -0.034 0.000 2.148 198 K HA -0.131 4.189 4.320 0.000 0.000 0.204 198 K C 2.133 178.720 176.600 -0.020 0.000 1.050 198 K CA 0.905 57.177 56.287 -0.025 0.000 0.942 198 K CB -0.084 32.398 32.500 -0.031 0.000 0.724 198 K HN 0.070 nan 8.250 nan 0.000 0.446 199 R N 0.631 121.117 120.500 -0.023 0.000 2.091 199 R HA -0.136 4.204 4.340 0.000 0.000 0.238 199 R C 1.919 178.211 176.300 -0.013 0.000 1.136 199 R CA 1.964 58.053 56.100 -0.018 0.000 0.959 199 R CB -0.197 30.091 30.300 -0.019 0.000 0.856 199 R HN 0.129 nan 8.270 nan 0.000 0.437 200 T N 0.117 114.664 114.554 -0.012 0.000 2.777 200 T HA -0.080 4.270 4.350 0.000 0.000 0.266 200 T C 0.172 174.869 174.700 -0.005 0.000 1.040 200 T CA 1.248 63.344 62.100 -0.007 0.000 1.141 200 T CB 0.018 68.883 68.868 -0.006 0.000 0.868 200 T HN 0.335 nan 8.240 nan 0.000 0.444 201 E N 1.289 121.486 120.200 -0.005 0.000 2.795 201 E HA 0.267 4.617 4.350 0.000 0.000 0.226 201 E C -2.775 173.823 176.600 -0.004 0.000 1.088 201 E CA -1.739 54.660 56.400 -0.002 0.000 0.812 201 E CB 1.658 31.359 29.700 0.001 0.000 1.328 201 E HN 0.258 nan 8.360 nan 0.000 0.410 202 P HA 0.042 nan 4.420 nan 0.000 0.272 202 P C -0.833 176.465 177.300 -0.004 0.000 1.223 202 P CA -0.137 62.960 63.100 -0.007 0.000 0.784 202 P CB 0.787 32.483 31.700 -0.007 0.000 0.923 203 D N -0.959 119.438 120.400 -0.005 0.000 2.801 203 D HA 0.298 4.938 4.640 0.000 0.000 0.277 203 D C -0.389 175.907 176.300 -0.007 0.000 1.125 203 D CA -0.451 53.547 54.000 -0.003 0.000 1.102 203 D CB -0.004 40.796 40.800 0.001 0.000 1.400 203 D HN 0.058 nan 8.370 nan 0.000 0.601 204 D N -0.938 119.457 120.400 -0.008 0.000 2.363 204 D HA 0.380 5.020 4.640 0.000 0.000 0.214 204 D C 0.186 176.475 176.300 -0.018 0.000 1.093 204 D CA -0.133 53.859 54.000 -0.013 0.000 0.837 204 D CB 0.380 41.171 40.800 -0.014 0.000 0.948 204 D HN 0.504 nan 8.370 nan 0.000 0.507 205 A N 0.252 123.064 122.820 -0.014 0.000 2.239 205 A HA 0.345 4.665 4.320 0.000 0.000 0.303 205 A C 1.293 178.868 177.584 -0.016 0.000 1.114 205 A CA -0.520 51.506 52.037 -0.018 0.000 0.871 205 A CB 0.534 19.529 19.000 -0.009 0.000 1.201 205 A HN 0.149 nan 8.150 nan 0.000 0.506 206 L N -0.405 120.809 121.223 -0.015 0.000 2.093 206 L HA -0.104 4.236 4.340 0.000 0.000 0.208 206 L C 2.134 179.008 176.870 0.007 0.000 1.085 206 L CA 1.451 56.289 54.840 -0.004 0.000 0.755 206 L CB -0.477 41.592 42.059 0.017 0.000 0.904 206 L HN 0.776 nan 8.230 nan 0.000 0.435 207 L N -1.052 120.173 121.223 0.004 0.000 2.017 207 L HA -0.233 4.107 4.340 0.000 0.000 0.208 207 L C 2.664 179.526 176.870 -0.013 0.000 1.073 207 L CA 1.275 56.112 54.840 -0.006 0.000 0.745 207 L CB -0.652 41.398 42.059 -0.017 0.000 0.894 207 L HN 0.195 nan 8.230 nan 0.000 0.432 208 S N -0.472 115.221 115.700 -0.013 0.000 2.359 208 S HA -0.188 4.282 4.470 0.000 0.000 0.224 208 S C 2.213 176.807 174.600 -0.012 0.000 1.035 208 S CA 1.653 59.845 58.200 -0.014 0.000 1.018 208 S CB -0.120 63.073 63.200 -0.011 0.000 0.876 208 S HN 0.383 nan 8.310 nan 0.000 0.448 209 S N 1.728 117.422 115.700 -0.010 0.000 2.353 209 S HA -0.024 4.446 4.470 0.000 0.000 0.222 209 S C 1.824 176.420 174.600 -0.005 0.000 1.035 209 S CA 1.116 59.311 58.200 -0.009 0.000 1.025 209 S CB -0.522 62.672 63.200 -0.010 0.000 0.902 209 S HN 0.384 nan 8.310 nan 0.000 0.440 210 L N 1.089 122.312 121.223 -0.001 0.000 2.131 210 L HA -0.057 4.283 4.340 0.000 0.000 0.210 210 L C 2.412 179.277 176.870 -0.008 0.000 1.092 210 L CA 0.786 55.626 54.840 -0.000 0.000 0.759 210 L CB -0.502 41.561 42.059 0.007 0.000 0.903 210 L HN 0.312 nan 8.230 nan 0.000 0.435 211 L N -0.098 121.117 121.223 -0.013 0.000 2.017 211 L HA -0.237 4.103 4.340 0.000 0.000 0.208 211 L C 2.801 179.663 176.870 -0.014 0.000 1.073 211 L CA 1.637 56.467 54.840 -0.018 0.000 0.745 211 L CB -0.376 41.670 42.059 -0.022 0.000 0.894 211 L HN 0.278 nan 8.230 nan 0.000 0.432 212 A N -0.648 122.165 122.820 -0.011 0.000 1.883 212 A HA -0.192 4.128 4.320 0.000 0.000 0.217 212 A C 2.201 179.780 177.584 -0.008 0.000 1.186 212 A CA 1.972 54.003 52.037 -0.009 0.000 0.624 212 A CB -0.919 18.076 19.000 -0.009 0.000 0.822 212 A HN 0.324 nan 8.150 nan 0.000 0.444 213 V N -0.458 119.452 119.914 -0.007 0.000 2.287 213 V HA -0.236 3.884 4.120 0.000 0.000 0.248 213 V C 2.818 178.908 176.094 -0.006 0.000 1.053 213 V CA 2.414 64.710 62.300 -0.006 0.000 1.027 213 V CB -0.850 30.970 31.823 -0.004 0.000 0.646 213 V HN 0.666 nan 8.190 nan 0.000 0.447 214 S N -0.591 115.104 115.700 -0.008 0.000 2.382 214 S HA -0.217 4.253 4.470 0.000 0.000 0.228 214 S C 1.739 176.334 174.600 -0.008 0.000 1.027 214 S CA 1.698 59.893 58.200 -0.008 0.000 0.991 214 S CB -0.423 62.770 63.200 -0.011 0.000 0.823 214 S HN 0.644 nan 8.310 nan 0.000 0.469 215 D N 0.841 121.236 120.400 -0.009 0.000 2.144 215 D HA -0.009 4.631 4.640 0.000 0.000 0.200 215 D C 1.884 178.180 176.300 -0.006 0.000 0.978 215 D CA 1.122 55.117 54.000 -0.008 0.000 0.833 215 D CB -0.233 40.562 40.800 -0.009 0.000 0.961 215 D HN 0.467 nan 8.370 nan 0.000 0.470 216 M N -0.541 119.055 119.600 -0.006 0.000 2.288 216 M HA -0.047 4.433 4.480 0.000 0.000 0.266 216 M C 0.148 176.445 176.300 -0.004 0.000 1.072 216 M CA 0.823 56.120 55.300 -0.005 0.000 1.132 216 M CB 0.508 33.105 32.600 -0.005 0.000 1.386 216 M HN -0.235 nan 8.290 nan 0.000 0.432 217 D N -0.493 119.904 120.400 -0.004 0.000 2.714 217 D HA 0.238 4.878 4.640 0.000 0.000 0.264 217 D C 0.824 177.122 176.300 -0.003 0.000 1.231 217 D CA -0.067 53.931 54.000 -0.004 0.000 0.802 217 D CB 0.443 41.240 40.800 -0.004 0.000 1.319 217 D HN 0.158 nan 8.370 nan 0.000 0.528 218 G N 1.034 109.832 108.800 -0.003 0.000 2.485 218 G HA2 -0.258 3.702 3.960 0.000 0.000 0.221 218 G HA3 -0.258 3.702 3.960 0.000 0.000 0.221 218 G C 1.138 176.037 174.900 -0.001 0.000 1.115 218 G CA 0.576 45.675 45.100 -0.002 0.000 0.751 218 G HN 0.370 nan 8.290 nan 0.000 0.567 219 D N -0.331 120.069 120.400 -0.001 0.000 2.234 219 D HA 0.006 4.646 4.640 0.000 0.000 0.205 219 D C 2.418 178.718 176.300 -0.001 0.000 0.962 219 D CA 0.347 54.347 54.000 0.000 0.000 0.855 219 D CB -0.010 40.790 40.800 0.000 0.000 0.951 219 D HN 0.283 nan 8.370 nan 0.000 0.500 220 R N -0.433 120.065 120.500 -0.003 0.000 2.119 220 R HA 0.061 4.401 4.340 0.000 0.000 0.222 220 R C -0.081 176.216 176.300 -0.006 0.000 1.088 220 R CA 0.511 56.608 56.100 -0.005 0.000 0.984 220 R CB 0.274 30.571 30.300 -0.006 0.000 0.884 220 R HN -0.018 nan 8.270 nan 0.000 0.447 221 L N 0.792 122.013 121.223 -0.004 0.000 2.620 221 L HA 0.257 4.597 4.340 0.000 0.000 0.261 221 L C -0.772 176.096 176.870 -0.003 0.000 0.978 221 L CA -0.373 54.464 54.840 -0.005 0.000 0.897 221 L CB 1.550 43.605 42.059 -0.006 0.000 1.207 221 L HN 0.116 nan 8.230 nan 0.000 0.425 222 S N 2.273 117.972 115.700 -0.001 0.000 2.600 222 S HA 0.195 4.665 4.470 0.000 0.000 0.265 222 S C 0.930 175.528 174.600 -0.002 0.000 1.325 222 S CA 0.339 58.540 58.200 0.001 0.000 1.002 222 S CB 1.153 64.357 63.200 0.007 0.000 0.921 222 S HN 0.743 nan 8.310 nan 0.000 0.554 223 Q N 0.456 120.255 119.800 -0.002 0.000 2.135 223 Q HA -0.142 4.198 4.340 0.000 0.000 0.204 223 Q C 1.820 177.815 176.000 -0.009 0.000 0.981 223 Q CA 1.967 57.764 55.803 -0.010 0.000 0.856 223 Q CB -0.231 28.504 28.738 -0.006 0.000 0.902 223 Q HN 0.786 nan 8.270 nan 0.000 0.425 224 E N 0.166 120.376 120.200 0.016 0.000 2.107 224 E HA -0.145 4.205 4.350 0.000 0.000 0.191 224 E C 1.835 178.449 176.600 0.023 0.000 0.982 224 E CA 1.017 57.443 56.400 0.043 0.000 0.809 224 E CB 0.003 29.744 29.700 0.068 0.000 0.756 224 E HN 0.572 nan 8.360 nan 0.000 0.459 225 E N 0.616 120.823 120.200 0.011 0.000 2.106 225 E HA -0.155 4.195 4.350 0.000 0.000 0.192 225 E C 2.087 178.682 176.600 -0.008 0.000 0.984 225 E CA 0.426 56.829 56.400 0.004 0.000 0.806 225 E CB -0.077 29.625 29.700 0.003 0.000 0.750 225 E HN 0.030 nan 8.360 nan 0.000 0.458 226 L N 0.724 121.938 121.223 -0.016 0.000 2.012 226 L HA -0.183 4.157 4.340 0.000 0.000 0.210 226 L C 2.176 179.017 176.870 -0.048 0.000 1.073 226 L CA 1.552 56.376 54.840 -0.027 0.000 0.748 226 L CB -0.470 41.571 42.059 -0.031 0.000 0.891 226 L HN -0.046 nan 8.230 nan 0.000 0.431 227 V N 0.231 120.098 119.914 -0.078 0.000 2.343 227 V HA -0.285 3.835 4.120 0.000 0.000 0.247 227 V C 2.792 178.838 176.094 -0.080 0.000 1.051 227 V CA 1.685 63.900 62.300 -0.142 0.000 1.036 227 V CB -1.521 30.104 31.823 -0.330 0.000 0.654 227 V HN 0.631 nan 8.190 nan 0.000 0.451 228 A N -0.681 122.123 122.820 -0.027 0.000 1.968 228 A HA -0.177 4.143 4.320 0.000 0.000 0.217 228 A C 2.124 179.704 177.584 -0.005 0.000 1.169 228 A CA 1.980 54.018 52.037 0.002 0.000 0.638 228 A CB -0.447 18.563 19.000 0.016 0.000 0.812 228 A HN 0.480 nan 8.150 nan 0.000 0.446 229 M N 0.323 119.917 119.600 -0.011 0.000 2.099 229 M HA 0.022 4.502 4.480 0.000 0.000 0.262 229 M C 2.140 178.435 176.300 -0.009 0.000 1.067 229 M CA 1.784 57.079 55.300 -0.009 0.000 1.124 229 M CB -0.553 32.043 32.600 -0.006 0.000 1.353 229 M HN 0.340 nan 8.290 nan 0.000 0.410 230 A N 0.190 123.000 122.820 -0.017 0.000 1.908 230 A HA -0.210 4.110 4.320 0.000 0.000 0.218 230 A C 2.217 179.792 177.584 -0.015 0.000 1.181 230 A CA 2.248 54.274 52.037 -0.019 0.000 0.627 230 A CB -0.792 18.184 19.000 -0.041 0.000 0.818 230 A HN 0.653 nan 8.150 nan 0.000 0.445 231 M N -1.454 118.140 119.600 -0.009 0.000 2.086 231 M HA -0.119 4.361 4.480 0.000 0.000 0.261 231 M C 2.246 178.555 176.300 0.015 0.000 1.067 231 M CA 1.485 56.791 55.300 0.011 0.000 1.116 231 M CB -0.496 32.120 32.600 0.027 0.000 1.348 231 M HN 0.472 nan 8.290 nan 0.000 0.407 232 L N 0.947 122.174 121.223 0.008 0.000 2.012 232 L HA -0.165 4.175 4.340 0.000 0.000 0.210 232 L C 2.092 178.966 176.870 0.006 0.000 1.073 232 L CA 1.901 56.745 54.840 0.007 0.000 0.748 232 L CB -0.718 41.338 42.059 -0.005 0.000 0.891 232 L HN 0.243 nan 8.230 nan 0.000 0.431 233 L N -1.388 119.833 121.223 -0.003 0.000 2.056 233 L HA -0.197 4.143 4.340 0.000 0.000 0.207 233 L C 2.545 179.443 176.870 0.048 0.000 1.078 233 L CA 1.200 56.041 54.840 0.002 0.000 0.749 233 L CB -0.579 41.491 42.059 0.019 0.000 0.901 233 L HN 0.362 nan 8.230 nan 0.000 0.433 234 L N 0.141 121.386 121.223 0.037 0.000 1.990 234 L HA -0.278 4.062 4.340 0.000 0.000 0.213 234 L C 2.507 179.470 176.870 0.156 0.000 1.072 234 L CA 1.747 56.623 54.840 0.059 0.000 0.755 234 L CB -0.125 41.890 42.059 -0.072 0.000 0.889 234 L HN 0.125 nan 8.230 nan 0.000 0.432 235 I N -0.247 120.370 120.570 0.080 0.000 2.252 235 I HA -0.267 3.903 4.170 0.000 0.000 0.245 235 I C 2.744 178.946 176.117 0.141 0.000 1.102 235 I CA 1.072 62.432 61.300 0.100 0.000 1.385 235 I CB -0.564 37.478 38.000 0.069 0.000 1.064 235 I HN 0.352 nan 8.210 nan 0.000 0.414 236 A N 0.893 123.770 122.820 0.096 0.000 1.940 236 A HA -0.158 4.162 4.320 0.000 0.000 0.219 236 A C 2.388 180.027 177.584 0.092 0.000 1.176 236 A CA 1.936 54.021 52.037 0.079 0.000 0.631 236 A CB -1.385 17.631 19.000 0.027 0.000 0.814 236 A HN 0.484 nan 8.150 nan 0.000 0.446 237 G N -2.372 106.494 108.800 0.110 0.000 2.534 237 G HA2 -0.053 3.907 3.960 0.000 0.000 0.217 237 G HA3 -0.053 3.907 3.960 0.000 0.000 0.217 237 G C 1.246 176.114 174.900 -0.053 0.000 1.128 237 G CA 1.162 46.289 45.100 0.045 0.000 0.784 237 G HN 0.698 nan 8.290 nan 0.000 0.542 238 H N -0.839 118.231 119.070 -0.001 0.000 2.681 238 H HA 0.249 4.806 4.556 0.000 0.000 0.268 238 H C 1.349 176.730 175.328 0.089 0.000 0.967 238 H CA 0.571 56.617 56.048 -0.004 0.000 1.233 238 H CB 0.771 30.602 29.762 0.115 0.000 1.445 238 H HN 0.210 nan 8.280 nan 0.000 0.494 239 E N -0.186 120.141 120.200 0.213 0.000 2.660 239 E HA 0.114 4.464 4.350 0.000 0.000 0.216 239 E C 0.741 177.429 176.600 0.148 0.000 0.986 239 E CA 0.563 57.078 56.400 0.191 0.000 1.037 239 E CB 0.990 30.797 29.700 0.178 0.000 1.041 239 E HN 0.546 nan 8.360 nan 0.000 0.480 240 T N -3.240 111.389 114.554 0.125 0.000 3.393 240 T HA 0.015 4.365 4.350 0.000 0.000 0.231 240 T C 1.957 176.725 174.700 0.115 0.000 0.983 240 T CA 0.662 62.836 62.100 0.123 0.000 1.272 240 T CB -0.488 68.457 68.868 0.127 0.000 1.214 240 T HN -0.165 nan 8.240 nan 0.000 0.368 241 T N 2.475 117.089 114.554 0.099 0.000 2.737 241 T HA -0.114 4.236 4.350 0.000 0.000 0.269 241 T C 1.988 176.730 174.700 0.069 0.000 1.040 241 T CA 1.439 63.591 62.100 0.088 0.000 1.142 241 T CB -0.839 68.064 68.868 0.059 0.000 0.861 241 T HN 0.269 nan 8.240 nan 0.000 0.456 242 V N 2.554 122.504 119.914 0.060 0.000 2.370 242 V HA -0.268 3.852 4.120 0.000 0.000 0.252 242 V C 1.853 178.009 176.094 0.102 0.000 1.068 242 V CA 2.030 64.379 62.300 0.082 0.000 1.061 242 V CB -0.469 31.441 31.823 0.146 0.000 0.656 242 V HN 0.499 nan 8.190 nan 0.000 0.455 243 N N -0.496 118.271 118.700 0.111 0.000 2.415 243 N HA 0.002 4.742 4.740 0.000 0.000 0.176 243 N C 1.527 177.100 175.510 0.104 0.000 1.042 243 N CA 1.188 54.307 53.050 0.115 0.000 0.902 243 N CB 0.008 38.576 38.487 0.135 0.000 0.986 243 N HN 0.533 nan 8.380 nan 0.000 0.447 244 L N 1.476 122.757 121.223 0.096 0.000 2.027 244 L HA 0.027 4.367 4.340 0.000 0.000 0.206 244 L C 1.856 178.778 176.870 0.086 0.000 1.074 244 L CA 1.347 56.242 54.840 0.092 0.000 0.745 244 L CB -0.640 41.478 42.059 0.098 0.000 0.898 244 L HN -0.015 nan 8.230 nan 0.000 0.433 245 I N -0.113 120.509 120.570 0.087 0.000 2.099 245 I HA -0.240 3.930 4.170 0.000 0.000 0.239 245 I C 2.554 178.715 176.117 0.074 0.000 1.066 245 I CA 1.537 62.890 61.300 0.089 0.000 1.324 245 I CB -1.346 36.703 38.000 0.081 0.000 1.037 245 I HN 0.431 nan 8.210 nan 0.000 0.401 246 G N 0.879 109.726 108.800 0.078 0.000 2.446 246 G HA2 -0.252 3.708 3.960 0.000 0.000 0.217 246 G HA3 -0.252 3.708 3.960 0.000 0.000 0.217 246 G C 1.412 176.340 174.900 0.046 0.000 1.168 246 G CA 0.973 46.112 45.100 0.065 0.000 0.771 246 G HN 0.307 nan 8.290 nan 0.000 0.551 247 N N 1.112 119.850 118.700 0.064 0.000 2.188 247 N HA -0.047 4.693 4.740 0.000 0.000 0.184 247 N C 2.298 177.769 175.510 -0.066 0.000 1.018 247 N CA 1.292 54.388 53.050 0.077 0.000 0.858 247 N CB -0.860 37.709 38.487 0.137 0.000 0.989 247 N HN 0.314 nan 8.380 nan 0.000 0.426 248 G N 0.764 109.436 108.800 -0.214 0.000 2.404 248 G HA2 -0.168 3.792 3.960 0.000 0.000 0.215 248 G HA3 -0.168 3.792 3.960 0.000 0.000 0.215 248 G C 1.694 176.089 174.900 -0.842 0.000 1.174 248 G CA 0.723 45.288 45.100 -0.891 0.000 0.780 248 G HN 0.178 nan 8.290 nan 0.000 0.537 249 V N 0.736 120.492 119.914 -0.264 0.000 2.287 249 V HA -0.163 3.957 4.120 0.000 0.000 0.248 249 V C 2.732 178.844 176.094 0.030 0.000 1.053 249 V CA 1.784 64.107 62.300 0.038 0.000 1.027 249 V CB -0.476 31.446 31.823 0.165 0.000 0.646 249 V HN 0.346 nan 8.190 nan 0.000 0.447 250 L N 0.623 121.848 121.223 0.003 0.000 2.083 250 L HA -0.102 4.238 4.340 0.000 0.000 0.209 250 L C 2.393 179.308 176.870 0.075 0.000 1.083 250 L CA 2.310 57.187 54.840 0.062 0.000 0.752 250 L CB -0.821 41.294 42.059 0.094 0.000 0.899 250 L HN 0.240 nan 8.230 nan 0.000 0.433 251 A N -0.872 121.936 122.820 -0.021 0.000 1.969 251 A HA -0.117 4.203 4.320 0.000 0.000 0.218 251 A C 2.239 179.821 177.584 -0.004 0.000 1.169 251 A CA 1.684 53.729 52.037 0.014 0.000 0.635 251 A CB -0.703 18.213 19.000 -0.140 0.000 0.810 251 A HN 0.486 nan 8.150 nan 0.000 0.445 252 L N -0.674 120.456 121.223 -0.155 0.000 2.056 252 L HA -0.134 4.206 4.340 0.000 0.000 0.207 252 L C 2.512 179.410 176.870 0.047 0.000 1.078 252 L CA 0.950 55.712 54.840 -0.130 0.000 0.749 252 L CB -0.507 41.258 42.059 -0.491 0.000 0.901 252 L HN 0.371 nan 8.230 nan 0.000 0.433 253 L N -0.383 120.919 121.223 0.132 0.000 2.083 253 L HA -0.174 4.166 4.340 0.000 0.000 0.209 253 L C 2.576 179.503 176.870 0.095 0.000 1.083 253 L CA 1.873 56.805 54.840 0.153 0.000 0.752 253 L CB -0.841 41.302 42.059 0.141 0.000 0.899 253 L HN 0.462 nan 8.230 nan 0.000 0.433 254 T N -5.152 109.467 114.554 0.109 0.000 3.100 254 T HA -0.022 4.328 4.350 0.000 0.000 0.253 254 T C 0.356 174.964 174.700 -0.154 0.000 1.118 254 T CA 0.102 62.214 62.100 0.021 0.000 1.058 254 T CB -0.248 68.660 68.868 0.066 0.000 0.953 254 T HN 0.261 nan 8.240 nan 0.000 0.515 255 H N 1.075 120.136 119.070 -0.015 0.000 2.423 255 H HA 0.388 4.944 4.556 -0.000 0.000 0.237 255 H C -2.171 173.135 175.328 -0.036 0.000 1.391 255 H CA -2.125 53.900 56.048 -0.039 0.000 1.453 255 H CB 1.192 30.898 29.762 -0.093 0.000 1.484 255 H HN 0.100 nan 8.280 nan 0.000 0.505 256 P HA -0.252 nan 4.420 nan 0.000 0.217 256 P C 1.452 178.765 177.300 0.022 0.000 1.151 256 P CA 1.644 64.761 63.100 0.028 0.000 0.849 256 P CB 0.405 32.112 31.700 0.012 0.000 0.787 257 D N -1.013 119.402 120.400 0.024 0.000 2.117 257 D HA -0.210 4.430 4.640 0.000 0.000 0.197 257 D C 1.643 177.941 176.300 -0.003 0.000 0.987 257 D CA 1.347 55.354 54.000 0.011 0.000 0.829 257 D CB -0.895 39.912 40.800 0.012 0.000 0.961 257 D HN 0.173 nan 8.370 nan 0.000 0.460 258 Q N 0.324 120.126 119.800 0.003 0.000 2.137 258 Q HA -0.019 4.321 4.340 0.000 0.000 0.198 258 Q C 2.358 178.327 176.000 -0.052 0.000 0.960 258 Q CA 0.508 56.287 55.803 -0.040 0.000 0.847 258 Q CB -0.391 28.305 28.738 -0.071 0.000 0.915 258 Q HN 0.431 nan 8.270 nan 0.000 0.448 259 R N 1.173 121.645 120.500 -0.045 0.000 2.127 259 R HA -0.148 4.192 4.340 0.000 0.000 0.238 259 R C 2.098 178.373 176.300 -0.042 0.000 1.134 259 R CA 1.516 57.565 56.100 -0.084 0.000 0.975 259 R CB 0.087 30.366 30.300 -0.035 0.000 0.865 259 R HN 0.082 nan 8.270 nan 0.000 0.447 260 K N 0.399 120.789 120.400 -0.017 0.000 2.062 260 K HA -0.058 4.262 4.320 0.000 0.000 0.205 260 K C 2.130 178.720 176.600 -0.016 0.000 1.051 260 K CA 0.899 57.183 56.287 -0.006 0.000 0.941 260 K CB -0.046 32.454 32.500 -0.001 0.000 0.719 260 K HN 0.147 nan 8.250 nan 0.000 0.440 261 L N 0.972 122.177 121.223 -0.029 0.000 2.042 261 L HA -0.209 4.131 4.340 0.000 0.000 0.210 261 L C 2.483 179.330 176.870 -0.039 0.000 1.076 261 L CA 0.705 55.523 54.840 -0.036 0.000 0.749 261 L CB -0.483 41.546 42.059 -0.050 0.000 0.893 261 L HN 0.262 nan 8.230 nan 0.000 0.432 262 L N 0.045 121.238 121.223 -0.050 0.000 2.072 262 L HA -0.073 4.267 4.340 0.000 0.000 0.205 262 L C 2.661 179.521 176.870 -0.016 0.000 1.079 262 L CA 1.827 56.639 54.840 -0.047 0.000 0.752 262 L CB -0.628 41.382 42.059 -0.083 0.000 0.906 262 L HN 0.128 nan 8.230 nan 0.000 0.436 263 A N -0.892 121.924 122.820 -0.006 0.000 1.978 263 A HA -0.233 4.087 4.320 0.000 0.000 0.220 263 A C 2.139 179.733 177.584 0.016 0.000 1.170 263 A CA 2.049 54.101 52.037 0.024 0.000 0.636 263 A CB -0.535 18.487 19.000 0.037 0.000 0.810 263 A HN 0.643 nan 8.150 nan 0.000 0.448 264 E N -1.583 118.619 120.200 0.004 0.000 2.400 264 E HA 0.005 4.355 4.350 0.000 0.000 0.195 264 E C -0.443 176.156 176.600 -0.002 0.000 1.012 264 E CA 0.415 56.816 56.400 0.002 0.000 0.875 264 E CB 0.348 30.046 29.700 -0.003 0.000 0.859 264 E HN 0.442 nan 8.360 nan 0.000 0.498 265 D N -0.428 119.968 120.400 -0.006 0.000 2.586 265 D HA 0.121 4.761 4.640 0.000 0.000 0.254 265 D C -2.319 173.977 176.300 -0.007 0.000 1.248 265 D CA -2.002 51.993 54.000 -0.008 0.000 0.843 265 D CB 0.996 41.787 40.800 -0.016 0.000 1.332 265 D HN -0.231 nan 8.370 nan 0.000 0.523 266 P HA -0.121 nan 4.420 nan 0.000 0.223 266 P C 1.355 178.660 177.300 0.008 0.000 1.144 266 P CA 0.872 63.981 63.100 0.014 0.000 0.783 266 P CB 0.185 31.902 31.700 0.029 0.000 0.771 267 S N -1.116 114.586 115.700 0.002 0.000 2.547 267 S HA -0.054 4.416 4.470 0.000 0.000 0.235 267 S C 1.617 176.208 174.600 -0.015 0.000 0.980 267 S CA 0.530 58.729 58.200 -0.001 0.000 0.941 267 S CB -1.380 61.820 63.200 -0.001 0.000 0.763 267 S HN 0.126 nan 8.310 nan 0.000 0.532 268 L N 0.373 121.579 121.223 -0.028 0.000 2.622 268 L HA 0.130 4.470 4.340 0.000 0.000 0.233 268 L C 2.152 178.978 176.870 -0.074 0.000 1.156 268 L CA 0.109 54.916 54.840 -0.055 0.000 0.866 268 L CB -0.484 41.534 42.059 -0.068 0.000 0.980 268 L HN 0.337 nan 8.230 nan 0.000 0.448 269 I N -0.425 120.122 120.570 -0.038 0.000 2.208 269 I HA -0.319 3.851 4.170 0.000 0.000 0.245 269 I C 2.496 178.580 176.117 -0.055 0.000 1.097 269 I CA 1.593 62.876 61.300 -0.028 0.000 1.363 269 I CB -0.070 37.949 38.000 0.032 0.000 1.051 269 I HN 0.113 nan 8.210 nan 0.000 0.413 270 S N -0.458 115.223 115.700 -0.033 0.000 2.353 270 S HA -0.230 4.240 4.470 0.000 0.000 0.222 270 S C 2.177 176.737 174.600 -0.067 0.000 1.035 270 S CA 1.700 59.886 58.200 -0.022 0.000 1.025 270 S CB -0.661 62.542 63.200 0.005 0.000 0.902 270 S HN 0.627 nan 8.310 nan 0.000 0.440 271 S N 1.174 116.821 115.700 -0.088 0.000 2.383 271 S HA -0.101 4.369 4.470 0.000 0.000 0.229 271 S C 2.014 176.462 174.600 -0.253 0.000 1.030 271 S CA 1.270 59.396 58.200 -0.123 0.000 1.002 271 S CB -0.470 62.667 63.200 -0.105 0.000 0.829 271 S HN 0.519 nan 8.310 nan 0.000 0.467 272 A N 0.777 123.385 122.820 -0.353 0.000 1.873 272 A HA 0.001 4.321 4.320 0.000 0.000 0.215 272 A C 2.343 179.256 177.584 -1.118 0.000 1.186 272 A CA 1.743 53.338 52.037 -0.736 0.000 0.616 272 A CB -1.144 17.491 19.000 -0.607 0.000 0.823 272 A HN 0.435 nan 8.150 nan 0.000 0.442 273 V N 0.579 120.153 119.914 -0.566 0.000 2.324 273 V HA -0.268 3.853 4.120 0.000 0.000 0.250 273 V C 2.603 178.529 176.094 -0.281 0.000 1.060 273 V CA 2.282 64.419 62.300 -0.271 0.000 1.042 273 V CB -0.790 31.028 31.823 -0.008 0.000 0.650 273 V HN 0.533 nan 8.190 nan 0.000 0.450 274 E N -0.103 119.961 120.200 -0.227 0.000 2.085 274 E HA -0.264 4.086 4.350 0.000 0.000 0.194 274 E C 2.195 178.651 176.600 -0.240 0.000 0.994 274 E CA 1.617 57.908 56.400 -0.181 0.000 0.801 274 E CB -0.271 29.437 29.700 0.014 0.000 0.743 274 E HN 0.716 nan 8.360 nan 0.000 0.453 275 E N 0.251 120.274 120.200 -0.295 0.000 2.106 275 E HA -0.109 4.241 4.350 0.000 0.000 0.192 275 E C 1.915 178.449 176.600 -0.110 0.000 0.984 275 E CA 0.943 57.206 56.400 -0.228 0.000 0.806 275 E CB -0.381 29.125 29.700 -0.322 0.000 0.750 275 E HN 0.308 nan 8.360 nan 0.000 0.458 276 F N -0.034 119.855 119.950 -0.102 0.000 2.146 276 F HA -0.097 4.430 4.527 0.000 0.000 0.298 276 F C 2.136 177.891 175.800 -0.075 0.000 1.096 276 F CA 0.312 58.286 58.000 -0.043 0.000 1.275 276 F CB -0.197 38.775 39.000 -0.048 0.000 1.008 276 F HN 0.009 nan 8.300 nan 0.000 0.480 277 L N 0.038 121.174 121.223 -0.145 0.000 2.083 277 L HA -0.224 4.116 4.340 0.000 0.000 0.209 277 L C 2.696 179.367 176.870 -0.332 0.000 1.083 277 L CA 1.282 55.810 54.840 -0.519 0.000 0.752 277 L CB -0.503 40.704 42.059 -1.420 0.000 0.899 277 L HN 0.104 nan 8.230 nan 0.000 0.433 278 R N -0.490 119.931 120.500 -0.133 0.000 2.073 278 R HA -0.184 4.156 4.340 0.000 0.000 0.229 278 R C 2.387 178.856 176.300 0.282 0.000 1.120 278 R CA 1.471 57.742 56.100 0.284 0.000 0.967 278 R CB -0.281 30.251 30.300 0.386 0.000 0.862 278 R HN 0.225 nan 8.270 nan 0.000 0.436 279 F N 0.749 120.744 119.950 0.074 0.000 2.206 279 F HA -0.045 4.482 4.527 0.000 0.000 0.298 279 F C 0.195 176.017 175.800 0.037 0.000 1.090 279 F CA 1.161 59.182 58.000 0.035 0.000 1.323 279 F CB 0.296 39.300 39.000 0.007 0.000 1.028 279 F HN -0.040 nan 8.300 nan 0.000 0.492 280 D N 0.123 120.605 120.400 0.136 0.000 2.846 280 D HA 0.153 4.793 4.640 0.000 0.000 0.279 280 D C -0.971 175.429 176.300 0.167 0.000 1.222 280 D CA -0.071 54.000 54.000 0.118 0.000 0.769 280 D CB 0.450 41.336 40.800 0.143 0.000 1.299 280 D HN -0.133 nan 8.370 nan 0.000 0.537 281 S N 1.957 117.757 115.700 0.166 0.000 2.544 281 S HA 0.093 4.563 4.470 0.000 0.000 0.290 281 S C -1.431 173.243 174.600 0.124 0.000 1.276 281 S CA -0.653 57.623 58.200 0.126 0.000 1.075 281 S CB 1.261 64.554 63.200 0.155 0.000 0.849 281 S HN 0.346 nan 8.310 nan 0.000 0.494 282 P HA -0.008 nan 4.420 nan 0.000 0.217 282 P C -0.091 177.288 177.300 0.132 0.000 1.151 282 P CA 0.617 63.786 63.100 0.116 0.000 0.828 282 P CB 0.156 31.911 31.700 0.091 0.000 0.788 283 V N 1.017 121.004 119.914 0.121 0.000 2.304 283 V HA 0.068 4.188 4.120 0.000 0.000 0.269 283 V C 1.514 177.692 176.094 0.140 0.000 1.036 283 V CA 0.232 62.612 62.300 0.135 0.000 0.840 283 V CB 0.473 32.370 31.823 0.124 0.000 1.036 283 V HN 0.130 nan 8.190 nan 0.000 0.466 284 S N 3.971 119.774 115.700 0.172 0.000 2.371 284 S HA -0.003 4.467 4.470 0.000 0.000 0.224 284 S C 0.635 175.324 174.600 0.148 0.000 1.029 284 S CA 0.318 58.627 58.200 0.182 0.000 0.978 284 S CB -0.006 63.369 63.200 0.292 0.000 0.833 284 S HN 0.674 nan 8.310 nan 0.000 0.466 285 Q N 0.357 120.262 119.800 0.175 0.000 2.323 285 Q HA 0.754 5.094 4.340 0.000 0.000 0.271 285 Q C -0.783 175.268 176.000 0.086 0.000 1.048 285 Q CA -0.113 55.763 55.803 0.120 0.000 0.792 285 Q CB 1.988 30.827 28.738 0.167 0.000 1.280 285 Q HN 0.467 nan 8.270 nan 0.000 0.441 286 A N 3.722 126.572 122.820 0.049 0.000 2.520 286 A HA 0.425 4.745 4.320 0.000 0.000 0.235 286 A C -2.067 175.512 177.584 -0.009 0.000 1.065 286 A CA -0.747 51.321 52.037 0.052 0.000 0.764 286 A CB -0.536 18.490 19.000 0.043 0.000 1.002 286 A HN 0.488 nan 8.150 nan 0.000 0.502 287 P HA 0.107 nan 4.420 nan 0.000 0.268 287 P C -0.102 177.125 177.300 -0.121 0.000 1.208 287 P CA 0.081 63.154 63.100 -0.046 0.000 0.777 287 P CB 0.231 31.912 31.700 -0.032 0.000 0.875 288 I N 1.838 122.310 120.570 -0.163 0.000 2.815 288 I HA -0.077 4.093 4.170 0.000 0.000 0.291 288 I C 1.512 177.367 176.117 -0.437 0.000 1.209 288 I CA 0.886 61.995 61.300 -0.319 0.000 1.431 288 I CB 0.123 37.902 38.000 -0.369 0.000 1.351 288 I HN 0.247 nan 8.210 nan 0.000 0.585 289 R N 4.802 125.006 120.500 -0.493 0.000 2.828 289 R HA 0.691 5.031 4.340 0.000 0.000 0.264 289 R C -1.496 174.420 176.300 -0.640 0.000 1.022 289 R CA -0.693 55.154 56.100 -0.421 0.000 1.021 289 R CB 1.555 31.712 30.300 -0.237 0.000 1.163 289 R HN 0.300 nan 8.270 nan 0.000 0.494 290 F N -0.498 119.451 119.950 -0.002 0.000 2.540 290 F HA 0.273 4.800 4.527 0.000 0.000 0.317 290 F C 0.249 176.004 175.800 -0.074 0.000 1.104 290 F CA -1.024 56.989 58.000 0.020 0.000 0.913 290 F CB 2.172 41.254 39.000 0.135 0.000 1.170 290 F HN 0.387 nan 8.300 nan 0.000 0.450 291 T N -0.499 114.092 114.554 0.061 0.000 2.752 291 T HA 0.455 4.805 4.350 0.000 0.000 0.295 291 T C 0.856 175.478 174.700 -0.130 0.000 0.923 291 T CA -0.319 61.744 62.100 -0.062 0.000 1.112 291 T CB 1.428 70.240 68.868 -0.094 0.000 0.884 291 T HN 0.777 nan 8.240 nan 0.000 0.525 292 A N 3.209 125.842 122.820 -0.312 0.000 2.014 292 A HA 0.174 4.494 4.320 0.000 0.000 0.218 292 A C 1.010 178.512 177.584 -0.137 0.000 1.163 292 A CA 0.650 52.400 52.037 -0.479 0.000 0.652 292 A CB -0.300 18.367 19.000 -0.554 0.000 0.808 292 A HN 0.982 nan 8.150 nan 0.000 0.449 293 E N -1.164 118.976 120.200 -0.101 0.000 2.458 293 E HA 0.392 4.742 4.350 0.000 0.000 0.278 293 E C -1.855 174.704 176.600 -0.069 0.000 1.004 293 E CA -1.143 55.223 56.400 -0.057 0.000 0.823 293 E CB 0.206 29.880 29.700 -0.044 0.000 1.396 293 E HN -0.060 nan 8.360 nan 0.000 0.463 294 D N 0.910 121.272 120.400 -0.064 0.000 2.493 294 D HA 0.230 4.870 4.640 0.000 0.000 0.240 294 D C -0.234 176.010 176.300 -0.093 0.000 1.142 294 D CA 0.306 54.254 54.000 -0.085 0.000 0.872 294 D CB 1.114 41.871 40.800 -0.071 0.000 1.173 294 D HN 0.440 nan 8.370 nan 0.000 0.467 295 V N -0.286 119.561 119.914 -0.111 0.000 2.823 295 V HA 0.772 4.892 4.120 0.000 0.000 0.312 295 V C -0.189 175.832 176.094 -0.122 0.000 1.072 295 V CA -0.689 61.553 62.300 -0.096 0.000 0.937 295 V CB 2.324 34.165 31.823 0.030 0.000 1.013 295 V HN 0.405 nan 8.190 nan 0.000 0.430 296 T N 4.068 118.494 114.554 -0.214 0.000 2.792 296 T HA 0.714 5.064 4.350 0.000 0.000 0.280 296 T C -1.393 173.078 174.700 -0.381 0.000 0.990 296 T CA -0.019 61.963 62.100 -0.197 0.000 0.960 296 T CB 0.860 69.635 68.868 -0.156 0.000 0.939 296 T HN 0.693 nan 8.240 nan 0.000 0.439 297 Y N 0.704 120.961 120.300 -0.070 0.000 2.386 297 Y HA 0.365 4.915 4.550 -0.000 0.000 0.334 297 Y C 0.885 176.776 175.900 -0.015 0.000 1.002 297 Y CA -0.888 57.185 58.100 -0.044 0.000 1.068 297 Y CB 1.952 40.379 38.460 -0.055 0.000 1.203 297 Y HN 0.789 nan 8.280 nan 0.000 0.443 298 S N 2.255 118.024 115.700 0.116 0.000 3.581 298 S HA -0.213 4.257 4.470 0.000 0.000 0.354 298 S C 1.235 175.872 174.600 0.062 0.000 1.059 298 S CA 1.240 59.492 58.200 0.087 0.000 1.060 298 S CB -1.521 61.745 63.200 0.111 0.000 0.908 298 S HN 1.735 nan 8.310 nan 0.000 0.475 299 G N -1.802 107.016 108.800 0.030 0.000 2.155 299 G HA2 -0.273 3.687 3.960 0.000 0.000 0.257 299 G HA3 -0.273 3.687 3.960 0.000 0.000 0.257 299 G C 0.031 174.951 174.900 0.032 0.000 0.983 299 G CA 0.106 45.218 45.100 0.021 0.000 0.676 299 G HN 1.272 nan 8.290 nan 0.000 0.528 300 V N 1.162 121.104 119.914 0.046 0.000 2.384 300 V HA 0.583 4.703 4.120 0.000 0.000 0.287 300 V C 0.477 176.561 176.094 -0.017 0.000 1.020 300 V CA -0.264 62.069 62.300 0.054 0.000 0.850 300 V CB 1.800 33.700 31.823 0.128 0.000 0.987 300 V HN 0.251 nan 8.190 nan 0.000 0.436 301 T N 6.599 121.121 114.554 -0.053 0.000 2.743 301 T HA 0.535 4.885 4.350 0.000 0.000 0.293 301 T C 0.026 174.550 174.700 -0.293 0.000 0.945 301 T CA 0.019 62.042 62.100 -0.127 0.000 1.030 301 T CB 0.307 69.126 68.868 -0.082 0.000 0.912 301 T HN 0.390 nan 8.240 nan 0.000 0.483 302 I N 6.334 126.645 120.570 -0.430 0.000 2.312 302 I HA 0.261 4.431 4.170 0.000 0.000 0.291 302 I C -2.110 173.768 176.117 -0.399 0.000 1.031 302 I CA -2.574 58.266 61.300 -0.766 0.000 1.293 302 I CB 1.024 38.442 38.000 -0.970 0.000 1.403 302 I HN 0.284 nan 8.210 nan 0.000 0.484 303 P HA 0.002 nan 4.420 nan 0.000 0.268 303 P C -0.229 177.011 177.300 -0.101 0.000 1.208 303 P CA -0.227 62.803 63.100 -0.118 0.000 0.777 303 P CB 0.522 32.208 31.700 -0.022 0.000 0.875 304 A N 2.580 125.368 122.820 -0.054 0.000 2.587 304 A HA 0.345 4.665 4.320 0.000 0.000 0.235 304 A C 1.503 179.104 177.584 0.028 0.000 1.044 304 A CA 0.973 52.999 52.037 -0.018 0.000 0.754 304 A CB -1.498 17.502 19.000 0.000 0.000 0.968 304 A HN 0.923 nan 8.150 nan 0.000 0.509 305 G N 0.973 109.815 108.800 0.070 0.000 2.141 305 G HA2 -0.145 3.815 3.960 0.000 0.000 0.231 305 G HA3 -0.145 3.815 3.960 0.000 0.000 0.231 305 G C -0.093 174.907 174.900 0.167 0.000 0.984 305 G CA 0.325 45.502 45.100 0.129 0.000 0.660 305 G HN 0.831 nan 8.290 nan 0.000 0.525 306 E N -0.027 120.255 120.200 0.137 0.000 2.227 306 E HA 0.625 4.975 4.350 0.000 0.000 0.268 306 E C 0.715 177.412 176.600 0.162 0.000 0.990 306 E CA -0.633 55.875 56.400 0.179 0.000 0.856 306 E CB 0.924 30.699 29.700 0.124 0.000 1.159 306 E HN 0.397 nan 8.360 nan 0.000 0.401 307 M N 1.161 120.863 119.600 0.170 0.000 2.233 307 M HA 0.347 4.827 4.480 0.000 0.000 0.355 307 M C -0.489 175.811 176.300 -0.000 0.000 1.191 307 M CA -0.696 54.574 55.300 -0.051 0.000 1.101 307 M CB 1.173 33.746 32.600 -0.045 0.000 1.592 307 M HN 0.029 nan 8.290 nan 0.000 0.461 308 V N 4.205 124.017 119.914 -0.171 0.000 2.569 308 V HA 0.450 4.570 4.120 0.000 0.000 0.301 308 V C -0.479 175.504 176.094 -0.185 0.000 1.044 308 V CA -0.591 61.643 62.300 -0.110 0.000 0.874 308 V CB 2.007 33.731 31.823 -0.164 0.000 1.002 308 V HN 0.894 nan 8.190 nan 0.000 0.424 309 M N 5.144 124.667 119.600 -0.127 0.000 2.300 309 M HA 0.572 5.052 4.480 0.000 0.000 0.348 309 M C -0.913 175.289 176.300 -0.163 0.000 1.151 309 M CA -0.460 54.756 55.300 -0.140 0.000 1.046 309 M CB 1.662 34.210 32.600 -0.087 0.000 1.647 309 M HN 0.427 nan 8.290 nan 0.000 0.451 310 L N 2.397 123.486 121.223 -0.222 0.000 2.264 310 L HA 0.439 4.779 4.340 0.000 0.000 0.289 310 L C 0.743 177.528 176.870 -0.142 0.000 1.044 310 L CA -0.646 54.026 54.840 -0.280 0.000 0.807 310 L CB 0.939 42.652 42.059 -0.576 0.000 1.192 310 L HN 0.820 nan 8.230 nan 0.000 0.425 311 G N 4.202 112.927 108.800 -0.125 0.000 2.639 311 G HA2 0.366 4.326 3.960 0.000 0.000 0.312 311 G HA3 0.366 4.326 3.960 0.000 0.000 0.312 311 G C 0.851 175.663 174.900 -0.146 0.000 0.911 311 G CA -0.426 44.601 45.100 -0.123 0.000 1.410 311 G HN 0.651 nan 8.290 nan 0.000 0.469 312 L N 2.290 123.471 121.223 -0.070 0.000 2.068 312 L HA -0.039 4.301 4.340 0.000 0.000 0.204 312 L C 3.120 179.970 176.870 -0.033 0.000 1.076 312 L CA 1.219 56.055 54.840 -0.006 0.000 0.753 312 L CB -0.479 41.629 42.059 0.082 0.000 0.910 312 L HN 0.509 nan 8.230 nan 0.000 0.439 313 A N 0.480 123.243 122.820 -0.095 0.000 1.940 313 A HA -0.155 4.165 4.320 0.000 0.000 0.219 313 A C 2.533 179.987 177.584 -0.216 0.000 1.176 313 A CA 1.865 53.853 52.037 -0.081 0.000 0.631 313 A CB -0.600 18.384 19.000 -0.026 0.000 0.814 313 A HN 0.413 nan 8.150 nan 0.000 0.446 314 A N -0.258 122.209 122.820 -0.589 0.000 1.872 314 A HA 0.251 4.571 4.320 0.000 0.000 0.214 314 A C 2.501 180.048 177.584 -0.062 0.000 1.187 314 A CA 1.821 53.610 52.037 -0.413 0.000 0.614 314 A CB -1.017 17.657 19.000 -0.542 0.000 0.826 314 A HN 1.051 nan 8.150 nan 0.000 0.442 315 A N 0.104 122.901 122.820 -0.038 0.000 1.972 315 A HA -0.161 4.159 4.320 0.000 0.000 0.219 315 A C 1.766 179.483 177.584 0.221 0.000 1.169 315 A CA 1.668 53.758 52.037 0.088 0.000 0.635 315 A CB -0.553 18.451 19.000 0.006 0.000 0.810 315 A HN 0.509 nan 8.150 nan 0.000 0.446 316 N N -0.386 118.432 118.700 0.197 0.000 2.494 316 N HA -0.013 4.727 4.740 0.000 0.000 0.182 316 N C 0.879 176.658 175.510 0.448 0.000 1.076 316 N CA 0.528 53.798 53.050 0.367 0.000 0.908 316 N CB -0.081 38.612 38.487 0.343 0.000 0.967 316 N HN 0.488 nan 8.380 nan 0.000 0.449 317 R N 0.290 120.960 120.500 0.283 0.000 2.633 317 R HA 0.116 4.456 4.340 0.000 0.000 0.348 317 R C -0.559 175.861 176.300 0.200 0.000 1.100 317 R CA -0.288 55.943 56.100 0.218 0.000 1.068 317 R CB 0.375 30.757 30.300 0.137 0.000 1.351 317 R HN -0.007 nan 8.270 nan 0.000 0.575 318 D N 0.575 121.137 120.400 0.271 0.000 2.325 318 D HA 0.128 4.768 4.640 0.000 0.000 0.251 318 D C 0.919 177.327 176.300 0.180 0.000 1.196 318 D CA -0.117 54.017 54.000 0.224 0.000 0.866 318 D CB 1.512 42.474 40.800 0.270 0.000 1.101 318 D HN 0.202 nan 8.370 nan 0.000 0.476 319 A N 4.084 126.968 122.820 0.107 0.000 2.125 319 A HA -0.159 4.161 4.320 0.000 0.000 0.219 319 A C 1.598 179.206 177.584 0.040 0.000 1.156 319 A CA 0.918 52.983 52.037 0.047 0.000 0.671 319 A CB -0.027 18.995 19.000 0.037 0.000 0.794 319 A HN 0.524 nan 8.150 nan 0.000 0.459 320 D N -2.026 118.428 120.400 0.090 0.000 2.264 320 D HA -0.102 4.538 4.640 0.000 0.000 0.208 320 D C 1.368 177.729 176.300 0.102 0.000 0.966 320 D CA 0.890 54.946 54.000 0.094 0.000 0.864 320 D CB -0.142 40.734 40.800 0.126 0.000 0.933 320 D HN 0.831 nan 8.370 nan 0.000 0.499 321 W N 0.122 121.337 121.300 -0.142 0.000 2.728 321 W HA 0.262 4.922 4.660 0.000 0.000 0.270 321 W C -0.033 176.349 176.519 -0.230 0.000 1.150 321 W CA -0.053 57.095 57.345 -0.328 0.000 1.518 321 W CB 0.243 29.186 29.460 -0.861 0.000 1.069 321 W HN -0.259 nan 8.180 nan 0.000 0.590 322 M N 3.635 122.996 119.600 -0.399 0.000 2.134 322 M HA 0.440 4.920 4.480 0.000 0.000 0.310 322 M C -2.713 173.424 176.300 -0.271 0.000 0.966 322 M CA -3.185 51.745 55.300 -0.616 0.000 0.922 322 M CB 1.334 33.465 32.600 -0.781 0.000 1.537 322 M HN -0.259 nan 8.290 nan 0.000 0.424 323 P HA 0.048 nan 4.420 nan 0.000 0.267 323 P C -0.891 176.347 177.300 -0.103 0.000 1.205 323 P CA 0.618 63.638 63.100 -0.133 0.000 0.765 323 P CB 0.260 31.883 31.700 -0.128 0.000 0.828 324 E N 2.031 122.199 120.200 -0.053 0.000 2.230 324 E HA -0.170 4.180 4.350 0.000 0.000 0.206 324 E C -1.329 175.266 176.600 -0.009 0.000 1.309 324 E CA -0.174 56.212 56.400 -0.024 0.000 0.697 324 E CB -0.780 28.905 29.700 -0.025 0.000 1.146 324 E HN 0.527 nan 8.360 nan 0.000 0.363 325 P HA -0.118 nan 4.420 nan 0.000 0.226 325 P C 0.514 177.874 177.300 0.099 0.000 1.153 325 P CA 0.862 63.983 63.100 0.035 0.000 0.777 325 P CB 0.311 32.044 31.700 0.054 0.000 0.794 326 D N -0.585 119.870 120.400 0.092 0.000 2.355 326 D HA -0.015 4.625 4.640 0.000 0.000 0.218 326 D C 1.058 177.515 176.300 0.262 0.000 1.004 326 D CA 0.377 54.458 54.000 0.134 0.000 0.880 326 D CB -0.279 40.567 40.800 0.076 0.000 0.911 326 D HN 0.200 nan 8.370 nan 0.000 0.528 327 R N 1.385 121.980 120.500 0.158 0.000 2.298 327 R HA 0.187 4.527 4.340 0.000 0.000 0.310 327 R C -0.168 176.120 176.300 -0.020 0.000 1.068 327 R CA -0.390 55.762 56.100 0.087 0.000 0.957 327 R CB 0.443 30.754 30.300 0.019 0.000 1.003 327 R HN 0.012 nan 8.270 nan 0.000 0.454 328 L N 4.668 125.713 121.223 -0.297 0.000 2.433 328 L HA 0.100 4.440 4.340 0.000 0.000 0.275 328 L C -0.753 175.907 176.870 -0.350 0.000 1.128 328 L CA 0.494 54.917 54.840 -0.695 0.000 0.875 328 L CB 0.578 41.846 42.059 -1.318 0.000 1.171 328 L HN 0.736 nan 8.230 nan 0.000 0.463 329 D N 5.012 125.252 120.400 -0.267 0.000 2.375 329 D HA 0.126 4.766 4.640 0.000 0.000 0.259 329 D C 1.004 177.180 176.300 -0.207 0.000 1.235 329 D CA -0.507 53.379 54.000 -0.191 0.000 0.924 329 D CB 0.837 41.556 40.800 -0.134 0.000 1.143 329 D HN 0.540 nan 8.370 nan 0.000 0.529 330 I N 1.000 121.433 120.570 -0.228 0.000 3.010 330 I HA -0.053 4.117 4.170 0.000 0.000 0.271 330 I C 1.233 177.233 176.117 -0.195 0.000 1.293 330 I CA 1.222 62.362 61.300 -0.267 0.000 1.452 330 I CB -0.344 37.484 38.000 -0.287 0.000 1.082 330 I HN 0.252 nan 8.210 nan 0.000 0.484 331 T N -1.977 112.490 114.554 -0.145 0.000 3.086 331 T HA 0.243 4.593 4.350 0.000 0.000 0.250 331 T C 0.951 175.592 174.700 -0.098 0.000 1.074 331 T CA -0.455 61.580 62.100 -0.108 0.000 0.988 331 T CB -0.218 68.599 68.868 -0.084 0.000 0.988 331 T HN 0.338 nan 8.240 nan 0.000 0.530 332 R N 2.259 122.691 120.500 -0.113 0.000 2.523 332 R HA 0.060 4.400 4.340 0.000 0.000 0.281 332 R C -0.839 175.415 176.300 -0.076 0.000 0.969 332 R CA 0.115 56.154 56.100 -0.102 0.000 1.093 332 R CB 0.097 30.325 30.300 -0.121 0.000 0.917 332 R HN 0.311 nan 8.270 nan 0.000 0.408 333 D N 2.224 122.584 120.400 -0.067 0.000 2.468 333 D HA 0.240 4.880 4.640 0.000 0.000 0.218 333 D C -0.542 175.734 176.300 -0.040 0.000 1.155 333 D CA 0.212 54.188 54.000 -0.040 0.000 0.924 333 D CB 1.015 41.793 40.800 -0.036 0.000 1.029 333 D HN 0.498 nan 8.370 nan 0.000 0.515 334 A N 1.411 124.228 122.820 -0.006 0.000 2.355 334 A HA 0.791 5.111 4.320 0.000 0.000 0.324 334 A C -0.219 177.444 177.584 0.130 0.000 1.117 334 A CA -0.540 51.511 52.037 0.023 0.000 0.785 334 A CB 1.424 20.441 19.000 0.029 0.000 1.254 334 A HN 0.275 nan 8.150 nan 0.000 0.453 335 S N -0.796 115.024 115.700 0.201 0.000 2.541 335 S HA 0.691 5.161 4.470 0.000 0.000 0.271 335 S C 0.401 175.241 174.600 0.399 0.000 1.133 335 S CA 0.187 58.535 58.200 0.246 0.000 0.876 335 S CB 1.763 65.057 63.200 0.157 0.000 1.105 335 S HN 2.436 nan 8.310 nan 0.000 0.470 336 G N 1.180 110.143 108.800 0.272 0.000 2.144 336 G HA2 -0.114 3.846 3.960 0.000 0.000 0.218 336 G HA3 -0.114 3.846 3.960 0.000 0.000 0.218 336 G C 0.430 175.291 174.900 -0.064 0.000 0.988 336 G CA -0.268 44.922 45.100 0.149 0.000 0.659 336 G HN 1.168 nan 8.290 nan 0.000 0.522 337 G N -0.547 108.238 108.800 -0.025 0.000 2.559 337 G HA2 0.511 4.471 3.960 0.000 0.000 0.235 337 G HA3 0.511 4.471 3.960 0.000 0.000 0.235 337 G C 1.177 175.620 174.900 -0.762 0.000 1.266 337 G CA 0.657 45.512 45.100 -0.409 0.000 0.847 337 G HN 1.501 nan 8.290 nan 0.000 0.583 338 V N 0.395 119.955 119.914 -0.591 0.000 3.342 338 V HA 0.223 4.343 4.120 0.000 0.000 0.322 338 V C 1.583 177.487 176.094 -0.317 0.000 1.370 338 V CA 0.258 62.300 62.300 -0.431 0.000 1.170 338 V CB -1.301 30.384 31.823 -0.231 0.000 1.101 338 V HN 0.651 nan 8.190 nan 0.000 0.442 339 F N -1.049 118.851 119.950 -0.084 0.000 2.365 339 F HA 0.274 4.801 4.527 -0.000 0.000 0.300 339 F C 1.559 177.195 175.800 -0.274 0.000 1.090 339 F CA 0.658 58.548 58.000 -0.183 0.000 1.408 339 F CB -1.097 37.735 39.000 -0.280 0.000 1.060 339 F HN 0.199 nan 8.300 nan 0.000 0.534 340 F N 0.640 120.528 119.950 -0.103 0.000 2.654 340 F HA 0.529 5.056 4.527 -0.000 0.000 0.303 340 F C 1.477 176.970 175.800 -0.511 0.000 1.099 340 F CA 0.047 57.876 58.000 -0.284 0.000 1.270 340 F CB 0.284 38.999 39.000 -0.475 0.000 1.024 340 F HN 0.266 nan 8.300 nan 0.000 0.548 341 G N 0.847 109.476 108.800 -0.286 0.000 2.568 341 G HA2 -0.174 3.786 3.960 0.000 0.000 0.222 341 G HA3 -0.174 3.786 3.960 0.000 0.000 0.222 341 G C -1.339 173.207 174.900 -0.592 0.000 1.321 341 G CA -0.307 44.325 45.100 -0.780 0.000 0.893 341 G HN 0.569 nan 8.290 nan 0.000 0.569 342 H N -0.929 117.628 119.070 -0.856 0.000 3.136 342 H HA 0.657 5.213 4.556 -0.000 0.000 0.313 342 H C 0.458 175.678 175.328 -0.179 0.000 1.103 342 H CA 1.938 57.760 56.048 -0.376 0.000 1.437 342 H CB 0.847 30.338 29.762 -0.453 0.000 2.063 342 H HN 2.706 nan 8.280 nan 0.000 0.495 343 G N 2.751 111.289 108.800 -0.436 0.000 2.466 343 G HA2 -0.226 3.734 3.960 0.000 0.000 0.218 343 G HA3 -0.226 3.734 3.960 0.000 0.000 0.218 343 G C 1.301 176.142 174.900 -0.098 0.000 1.237 343 G CA 0.255 45.161 45.100 -0.323 0.000 0.954 343 G HN 1.322 nan 8.290 nan 0.000 0.580 344 I N -2.448 118.063 120.570 -0.098 0.000 2.493 344 I HA 0.050 4.220 4.170 0.000 0.000 0.254 344 I C 1.731 177.775 176.117 -0.121 0.000 1.160 344 I CA 2.053 63.285 61.300 -0.112 0.000 1.445 344 I CB -0.291 37.594 38.000 -0.192 0.000 1.086 344 I HN 0.464 nan 8.210 nan 0.000 0.433 345 H N 0.665 119.749 119.070 0.023 0.000 2.517 345 H HA 0.204 4.760 4.556 0.000 0.000 0.282 345 H C 0.056 175.415 175.328 0.052 0.000 1.023 345 H CA -0.552 55.522 56.048 0.042 0.000 1.169 345 H CB -0.236 29.520 29.762 -0.011 0.000 1.454 345 H HN 0.352 nan 8.280 nan 0.000 0.556 346 F N 2.169 122.115 119.950 -0.006 0.000 2.623 346 F HA -0.105 4.422 4.527 -0.000 0.000 0.386 346 F C 0.917 176.706 175.800 -0.019 0.000 1.068 346 F CA -0.435 57.532 58.000 -0.056 0.000 1.265 346 F CB 0.332 39.278 39.000 -0.091 0.000 1.026 346 F HN 0.138 nan 8.300 nan 0.000 0.568 347 C N 8.897 127.720 119.300 -0.796 0.000 2.106 347 C HA -0.114 4.346 4.460 0.000 0.000 0.402 347 C C 1.814 176.591 174.990 -0.355 0.000 1.548 347 C CA -0.016 58.691 59.018 -0.518 0.000 1.432 347 C CB -1.848 25.561 27.740 -0.551 0.000 2.584 347 C HN 1.046 nan 8.230 nan 0.000 0.604 348 L N 6.026 127.129 121.223 -0.200 0.000 2.131 348 L HA 0.141 4.481 4.340 0.000 0.000 0.210 348 L C 2.177 178.918 176.870 -0.216 0.000 1.092 348 L CA 2.450 57.173 54.840 -0.195 0.000 0.759 348 L CB -0.434 41.432 42.059 -0.321 0.000 0.903 348 L HN 0.878 nan 8.230 nan 0.000 0.435 349 G N -2.066 106.590 108.800 -0.239 0.000 3.233 349 G HA2 0.216 4.176 3.960 0.000 0.000 0.227 349 G HA3 0.216 4.176 3.960 0.000 0.000 0.227 349 G C 1.445 176.220 174.900 -0.208 0.000 1.175 349 G CA 0.413 45.435 45.100 -0.130 0.000 0.781 349 G HN 0.544 nan 8.290 nan 0.000 0.542 350 A N 0.862 123.411 122.820 -0.452 0.000 1.884 350 A HA -0.235 4.085 4.320 0.000 0.000 0.219 350 A C 2.233 179.594 177.584 -0.373 0.000 1.197 350 A CA 2.300 53.792 52.037 -0.908 0.000 0.637 350 A CB -0.376 18.118 19.000 -0.843 0.000 0.827 350 A HN 0.423 nan 8.150 nan 0.000 0.450 351 Q N -1.007 118.727 119.800 -0.109 0.000 2.079 351 Q HA -0.088 4.252 4.340 0.000 0.000 0.200 351 Q C 1.877 177.898 176.000 0.034 0.000 0.974 351 Q CA 1.601 57.408 55.803 0.006 0.000 0.840 351 Q CB -0.440 28.323 28.738 0.041 0.000 0.898 351 Q HN 0.532 nan 8.270 nan 0.000 0.430 352 L N 0.071 121.322 121.223 0.047 0.000 2.046 352 L HA -0.062 4.278 4.340 0.000 0.000 0.208 352 L C 2.063 178.977 176.870 0.072 0.000 1.077 352 L CA 2.250 57.132 54.840 0.070 0.000 0.747 352 L CB -1.097 41.036 42.059 0.123 0.000 0.896 352 L HN 0.253 nan 8.230 nan 0.000 0.432 353 A N -0.476 122.391 122.820 0.079 0.000 1.877 353 A HA -0.232 4.088 4.320 0.000 0.000 0.216 353 A C 2.427 180.121 177.584 0.182 0.000 1.186 353 A CA 1.871 54.001 52.037 0.155 0.000 0.620 353 A CB -0.577 18.595 19.000 0.287 0.000 0.822 353 A HN 0.486 nan 8.150 nan 0.000 0.443 354 R N -1.177 119.443 120.500 0.201 0.000 2.083 354 R HA -0.125 4.215 4.340 0.000 0.000 0.237 354 R C 2.007 178.382 176.300 0.125 0.000 1.137 354 R CA 1.399 57.616 56.100 0.195 0.000 0.951 354 R CB -0.492 29.927 30.300 0.198 0.000 0.851 354 R HN 0.383 nan 8.270 nan 0.000 0.434 355 L N 1.337 122.617 121.223 0.094 0.000 1.994 355 L HA -0.159 4.181 4.340 0.000 0.000 0.208 355 L C 2.028 178.936 176.870 0.064 0.000 1.071 355 L CA 1.763 56.645 54.840 0.069 0.000 0.745 355 L CB -0.910 41.180 42.059 0.051 0.000 0.892 355 L HN 0.189 nan 8.230 nan 0.000 0.431 356 E N -1.069 119.166 120.200 0.058 0.000 2.085 356 E HA -0.197 4.153 4.350 0.000 0.000 0.194 356 E C 2.088 178.721 176.600 0.055 0.000 0.994 356 E CA 1.091 57.513 56.400 0.037 0.000 0.801 356 E CB -0.378 29.336 29.700 0.022 0.000 0.743 356 E HN 0.597 nan 8.360 nan 0.000 0.453 357 G N 0.932 109.789 108.800 0.094 0.000 2.394 357 G HA2 -0.241 3.719 3.960 0.000 0.000 0.214 357 G HA3 -0.241 3.719 3.960 0.000 0.000 0.214 357 G C 1.507 176.494 174.900 0.145 0.000 1.176 357 G CA 0.427 45.603 45.100 0.126 0.000 0.786 357 G HN 0.079 nan 8.290 nan 0.000 0.533 358 R N -0.155 120.420 120.500 0.125 0.000 2.083 358 R HA -0.042 4.298 4.340 0.000 0.000 0.237 358 R C 2.663 179.033 176.300 0.118 0.000 1.137 358 R CA 1.309 57.478 56.100 0.115 0.000 0.951 358 R CB -0.683 29.668 30.300 0.084 0.000 0.851 358 R HN 0.276 nan 8.270 nan 0.000 0.434 359 V N 1.028 121.000 119.914 0.097 0.000 2.261 359 V HA -0.262 3.858 4.120 0.000 0.000 0.246 359 V C 2.459 178.634 176.094 0.134 0.000 1.047 359 V CA 2.068 64.425 62.300 0.095 0.000 1.015 359 V CB -0.809 31.051 31.823 0.061 0.000 0.642 359 V HN 0.448 nan 8.190 nan 0.000 0.446 360 A N -0.204 122.687 122.820 0.118 0.000 1.877 360 A HA -0.168 4.152 4.320 0.000 0.000 0.216 360 A C 2.180 179.965 177.584 0.335 0.000 1.186 360 A CA 2.071 54.203 52.037 0.159 0.000 0.620 360 A CB -0.537 18.455 19.000 -0.013 0.000 0.822 360 A HN 0.509 nan 8.150 nan 0.000 0.443 361 I N -0.604 120.135 120.570 0.282 0.000 2.193 361 I HA -0.125 4.045 4.170 0.000 0.000 0.240 361 I C 2.777 179.113 176.117 0.365 0.000 1.084 361 I CA 1.013 62.525 61.300 0.354 0.000 1.365 361 I CB -0.794 37.391 38.000 0.308 0.000 1.064 361 I HN 0.385 nan 8.210 nan 0.000 0.410 362 G N 1.326 110.276 108.800 0.252 0.000 2.491 362 G HA2 -0.231 3.729 3.960 0.000 0.000 0.218 362 G HA3 -0.231 3.729 3.960 0.000 0.000 0.218 362 G C 1.750 176.772 174.900 0.203 0.000 1.180 362 G CA 0.549 45.769 45.100 0.200 0.000 0.774 362 G HN 0.210 nan 8.290 nan 0.000 0.562 363 R N -0.166 120.446 120.500 0.187 0.000 2.115 363 R HA 0.076 4.416 4.340 0.000 0.000 0.226 363 R C 2.445 178.815 176.300 0.116 0.000 1.100 363 R CA 0.717 56.905 56.100 0.146 0.000 0.980 363 R CB -0.998 29.390 30.300 0.146 0.000 0.875 363 R HN 0.451 nan 8.270 nan 0.000 0.445 364 L N 0.296 121.603 121.223 0.139 0.000 1.994 364 L HA -0.067 4.273 4.340 0.000 0.000 0.208 364 L C 1.973 178.769 176.870 -0.124 0.000 1.071 364 L CA 1.718 56.509 54.840 -0.082 0.000 0.745 364 L CB -0.584 41.386 42.059 -0.148 0.000 0.892 364 L HN -0.088 nan 8.230 nan 0.000 0.431 365 F N -0.136 119.814 119.950 -0.000 0.000 2.259 365 F HA -0.027 4.500 4.527 -0.000 0.000 0.298 365 F C 2.489 178.289 175.800 0.001 0.000 1.088 365 F CA 1.128 59.127 58.000 -0.001 0.000 1.358 365 F CB -0.947 38.067 39.000 0.022 0.000 1.040 365 F HN 0.203 nan 8.300 nan 0.000 0.505 366 A N -0.487 122.435 122.820 0.169 0.000 1.933 366 A HA -0.250 4.070 4.320 0.000 0.000 0.218 366 A C 1.791 179.398 177.584 0.039 0.000 1.175 366 A CA 2.255 54.348 52.037 0.094 0.000 0.628 366 A CB -0.867 18.183 19.000 0.083 0.000 0.814 366 A HN 0.376 nan 8.150 nan 0.000 0.444 367 D N -1.576 118.828 120.400 0.006 0.000 2.271 367 D HA -0.003 4.637 4.640 0.000 0.000 0.206 367 D C 0.518 176.779 176.300 -0.067 0.000 0.967 367 D CA 0.550 54.532 54.000 -0.030 0.000 0.867 367 D CB 0.221 40.995 40.800 -0.042 0.000 0.960 367 D HN 0.071 nan 8.370 nan 0.000 0.509 368 R N 0.198 120.631 120.500 -0.112 0.000 2.564 368 R HA 0.246 4.586 4.340 0.000 0.000 0.282 368 R C -2.176 174.049 176.300 -0.124 0.000 1.573 368 R CA -1.702 54.313 56.100 -0.142 0.000 1.588 368 R CB 0.879 31.045 30.300 -0.224 0.000 1.154 368 R HN 0.128 nan 8.270 nan 0.000 0.606 369 P HA -0.071 nan 4.420 nan 0.000 0.222 369 P C 0.270 177.574 177.300 0.006 0.000 1.147 369 P CA 1.030 64.140 63.100 0.015 0.000 0.790 369 P CB 0.455 32.169 31.700 0.024 0.000 0.780 370 E N -0.933 119.246 120.200 -0.035 0.000 2.465 370 E HA 0.089 4.439 4.350 0.000 0.000 0.195 370 E C 0.186 176.748 176.600 -0.062 0.000 1.028 370 E CA -0.589 55.792 56.400 -0.031 0.000 0.899 370 E CB -0.175 29.509 29.700 -0.027 0.000 1.032 370 E HN 0.127 nan 8.360 nan 0.000 0.468 371 L N 1.930 123.077 121.223 -0.127 0.000 2.640 371 L HA 0.000 4.340 4.340 0.000 0.000 0.280 371 L C -0.378 176.436 176.870 -0.094 0.000 1.229 371 L CA 0.559 55.290 54.840 -0.183 0.000 0.919 371 L CB 0.268 42.082 42.059 -0.408 0.000 1.168 371 L HN 0.022 nan 8.230 nan 0.000 0.496 372 A N 5.369 128.145 122.820 -0.074 0.000 2.572 372 A HA 0.588 4.908 4.320 0.000 0.000 0.295 372 A C -0.908 176.657 177.584 -0.032 0.000 1.072 372 A CA -0.851 51.169 52.037 -0.029 0.000 0.691 372 A CB 0.791 19.781 19.000 -0.016 0.000 1.291 372 A HN 0.691 nan 8.150 nan 0.000 0.404 373 L N 0.933 122.149 121.223 -0.011 0.000 2.485 373 L HA 0.229 4.569 4.340 0.000 0.000 0.275 373 L C 1.431 178.291 176.870 -0.018 0.000 1.207 373 L CA 0.356 55.189 54.840 -0.013 0.000 0.855 373 L CB 1.127 43.188 42.059 0.002 0.000 1.114 373 L HN 0.942 nan 8.230 nan 0.000 0.485 374 A N 3.504 126.310 122.820 -0.023 0.000 2.348 374 A HA 0.368 4.689 4.320 0.000 0.000 0.224 374 A C 0.209 177.783 177.584 -0.017 0.000 1.227 374 A CA 0.155 52.179 52.037 -0.023 0.000 0.885 374 A CB 0.062 19.044 19.000 -0.029 0.000 0.933 374 A HN 0.488 nan 8.150 nan 0.000 0.506 375 V N -4.538 115.368 119.914 -0.013 0.000 3.158 375 V HA 0.899 5.019 4.120 0.000 0.000 0.311 375 V C 0.419 176.512 176.094 -0.001 0.000 1.181 375 V CA -0.576 61.719 62.300 -0.008 0.000 1.054 375 V CB 0.767 32.584 31.823 -0.010 0.000 1.085 375 V HN 0.362 nan 8.190 nan 0.000 0.446 376 G N -0.283 108.519 108.800 0.004 0.000 2.483 376 G HA2 0.377 4.337 3.960 0.000 0.000 0.248 376 G HA3 0.377 4.337 3.960 0.000 0.000 0.248 376 G C 0.573 175.484 174.900 0.020 0.000 1.248 376 G CA -0.365 44.742 45.100 0.011 0.000 0.838 376 G HN 1.003 nan 8.290 nan 0.000 0.566 377 L N 0.753 121.993 121.223 0.028 0.000 2.021 377 L HA -0.176 4.164 4.340 0.000 0.000 0.215 377 L C 2.756 179.664 176.870 0.063 0.000 1.074 377 L CA 2.314 57.183 54.840 0.048 0.000 0.760 377 L CB -0.204 41.886 42.059 0.051 0.000 0.889 377 L HN 0.828 nan 8.230 nan 0.000 0.433 378 D N -0.923 119.507 120.400 0.051 0.000 2.350 378 D HA -0.227 4.413 4.640 0.000 0.000 0.216 378 D C 1.340 177.673 176.300 0.055 0.000 0.968 378 D CA 0.898 54.931 54.000 0.056 0.000 0.894 378 D CB -0.212 40.611 40.800 0.039 0.000 0.909 378 D HN 0.513 nan 8.370 nan 0.000 0.520 379 E N 0.016 120.240 120.200 0.039 0.000 2.478 379 E HA 0.151 4.501 4.350 0.000 0.000 0.194 379 E C 0.460 177.071 176.600 0.019 0.000 1.045 379 E CA -0.265 56.151 56.400 0.026 0.000 0.868 379 E CB 0.392 30.099 29.700 0.012 0.000 0.885 379 E HN 0.326 nan 8.360 nan 0.000 0.505 380 L N 1.979 123.217 121.223 0.025 0.000 2.455 380 L HA 0.074 4.414 4.340 0.000 0.000 0.272 380 L C -0.144 176.720 176.870 -0.010 0.000 1.174 380 L CA -0.300 54.522 54.840 -0.029 0.000 0.869 380 L CB 0.770 42.795 42.059 -0.055 0.000 1.130 380 L HN -0.124 nan 8.230 nan 0.000 0.474 381 V N 4.450 124.315 119.914 -0.082 0.000 2.350 381 V HA 0.240 4.360 4.120 0.000 0.000 0.276 381 V C -0.292 175.724 176.094 -0.129 0.000 1.028 381 V CA -0.469 61.814 62.300 -0.030 0.000 0.860 381 V CB 0.778 32.583 31.823 -0.030 0.000 0.990 381 V HN 0.374 nan 8.190 nan 0.000 0.453 382 Y N 3.593 123.908 120.300 0.025 0.000 2.335 382 Y HA 0.517 5.067 4.550 -0.000 0.000 0.323 382 Y C 1.042 176.919 175.900 -0.039 0.000 1.224 382 Y CA -0.579 57.535 58.100 0.023 0.000 1.241 382 Y CB 1.008 39.514 38.460 0.075 0.000 1.235 382 Y HN 0.498 nan 8.280 nan 0.000 0.492 383 R N 1.811 122.373 120.500 0.104 0.000 2.594 383 R HA 0.256 4.596 4.340 0.000 0.000 0.272 383 R C -0.518 175.646 176.300 -0.225 0.000 1.074 383 R CA -0.339 55.735 56.100 -0.044 0.000 1.105 383 R CB 0.413 30.712 30.300 -0.001 0.000 1.008 383 R HN 0.544 nan 8.270 nan 0.000 0.472 384 R N 1.262 121.477 120.500 -0.476 0.000 2.204 384 R HA 0.224 4.564 4.340 0.000 0.000 0.341 384 R C -0.569 175.365 176.300 -0.611 0.000 1.035 384 R CA -0.191 55.240 56.100 -1.115 0.000 0.887 384 R CB 1.356 30.921 30.300 -1.225 0.000 1.114 384 R HN 0.423 nan 8.270 nan 0.000 0.473 385 S N 0.635 116.084 115.700 -0.418 0.000 2.543 385 S HA 0.100 4.570 4.470 0.000 0.000 0.273 385 S C 0.609 175.442 174.600 0.388 0.000 1.152 385 S CA -0.709 57.515 58.200 0.039 0.000 0.910 385 S CB 1.562 64.807 63.200 0.076 0.000 1.105 385 S HN 0.660 nan 8.310 nan 0.000 0.465 386 T N 2.479 117.250 114.554 0.361 0.000 3.129 386 T HA 0.136 4.486 4.350 0.000 0.000 0.251 386 T C 1.234 176.113 174.700 0.297 0.000 1.117 386 T CA 0.515 62.863 62.100 0.413 0.000 1.034 386 T CB -0.038 68.890 68.868 0.099 0.000 0.968 386 T HN 0.420 nan 8.240 nan 0.000 0.526 387 L N 1.539 122.903 121.223 0.235 0.000 2.445 387 L HA 0.519 4.859 4.340 0.000 0.000 0.207 387 L C 0.425 177.413 176.870 0.196 0.000 1.053 387 L CA 0.433 55.380 54.840 0.179 0.000 0.841 387 L CB 0.759 42.892 42.059 0.123 0.000 1.074 387 L HN 0.318 nan 8.230 nan 0.000 0.479 388 V N -0.905 119.132 119.914 0.205 0.000 2.715 388 V HA 0.694 4.814 4.120 0.000 0.000 0.310 388 V C -0.466 175.766 176.094 0.229 0.000 1.054 388 V CA -0.861 61.555 62.300 0.194 0.000 0.928 388 V CB 1.658 33.577 31.823 0.160 0.000 1.007 388 V HN 0.382 nan 8.190 nan 0.000 0.437 389 R N 2.565 123.192 120.500 0.213 0.000 2.239 389 R HA 0.813 5.153 4.340 0.000 0.000 0.332 389 R C -0.261 176.193 176.300 0.257 0.000 0.988 389 R CA 0.418 56.649 56.100 0.218 0.000 0.859 389 R CB 0.805 31.199 30.300 0.157 0.000 1.148 389 R HN 1.466 nan 8.270 nan 0.000 0.482 390 G N 3.619 112.615 108.800 0.327 0.000 2.759 390 G HA2 0.360 4.320 3.960 0.000 0.000 0.297 390 G HA3 0.360 4.320 3.960 0.000 0.000 0.297 390 G C -1.398 173.593 174.900 0.152 0.000 1.434 390 G CA -0.918 44.331 45.100 0.249 0.000 0.980 390 G HN 0.457 nan 8.290 nan 0.000 0.531 391 L N 1.340 122.509 121.223 -0.089 0.000 2.416 391 L HA 0.169 4.509 4.340 0.000 0.000 0.272 391 L C 1.770 178.550 176.870 -0.151 0.000 1.161 391 L CA -0.417 54.221 54.840 -0.337 0.000 0.845 391 L CB 1.283 43.146 42.059 -0.328 0.000 1.119 391 L HN 0.584 nan 8.230 nan 0.000 0.464 392 S N 1.705 117.309 115.700 -0.159 0.000 2.371 392 S HA 0.067 4.537 4.470 0.000 0.000 0.224 392 S C 0.577 175.113 174.600 -0.107 0.000 1.029 392 S CA 1.022 59.159 58.200 -0.104 0.000 0.978 392 S CB 0.066 63.210 63.200 -0.092 0.000 0.833 392 S HN 0.553 nan 8.310 nan 0.000 0.466 393 R N -0.837 119.590 120.500 -0.120 0.000 2.710 393 R HA 0.500 4.840 4.340 0.000 0.000 0.270 393 R C -1.345 174.895 176.300 -0.100 0.000 1.021 393 R CA -0.320 55.723 56.100 -0.095 0.000 0.889 393 R CB 1.668 31.919 30.300 -0.082 0.000 1.243 393 R HN 0.129 nan 8.270 nan 0.000 0.464 394 M N 2.719 122.278 119.600 -0.068 0.000 2.037 394 M HA 0.360 4.840 4.480 0.000 0.000 0.255 394 M C -2.740 173.533 176.300 -0.045 0.000 0.914 394 M CA -1.824 53.440 55.300 -0.060 0.000 0.986 394 M CB 1.933 34.507 32.600 -0.044 0.000 1.947 394 M HN 0.181 nan 8.290 nan 0.000 0.419 395 P HA 0.157 nan 4.420 nan 0.000 0.271 395 P C -0.934 176.343 177.300 -0.039 0.000 1.233 395 P CA -0.142 62.934 63.100 -0.039 0.000 0.764 395 P CB 0.602 32.281 31.700 -0.035 0.000 0.825 396 V N 0.787 120.673 119.914 -0.046 0.000 3.102 396 V HA 0.710 4.830 4.120 0.000 0.000 0.312 396 V C -0.433 175.625 176.094 -0.059 0.000 1.135 396 V CA -0.706 61.561 62.300 -0.056 0.000 1.022 396 V CB 2.120 33.895 31.823 -0.081 0.000 1.056 396 V HN 0.276 nan 8.190 nan 0.000 0.436 397 T N 3.530 118.046 114.554 -0.062 0.000 2.756 397 T HA 0.375 4.725 4.350 0.000 0.000 0.290 397 T C 0.647 175.294 174.700 -0.088 0.000 0.985 397 T CA -0.246 61.816 62.100 -0.064 0.000 0.955 397 T CB 1.280 70.119 68.868 -0.048 0.000 0.930 397 T HN 0.703 nan 8.240 nan 0.000 0.451 398 M N 2.677 122.219 119.600 -0.097 0.000 2.099 398 M HA 0.194 4.674 4.480 0.000 0.000 0.262 398 M C 1.420 177.651 176.300 -0.115 0.000 1.067 398 M CA 1.557 56.780 55.300 -0.128 0.000 1.124 398 M CB -1.168 31.364 32.600 -0.114 0.000 1.353 398 M HN 1.027 nan 8.290 nan 0.000 0.410 399 G N -0.323 108.428 108.800 -0.082 0.000 2.796 399 G HA2 -0.131 3.829 3.960 0.000 0.000 0.571 399 G HA3 -0.131 3.829 3.960 0.000 0.000 0.571 399 G C -2.622 172.240 174.900 -0.063 0.000 1.370 399 G CA -0.591 44.470 45.100 -0.065 0.000 0.856 399 G HN 0.355 nan 8.290 nan 0.000 0.538 400 P HA 0.407 nan 4.420 nan 0.000 0.275 400 P C 0.230 177.503 177.300 -0.045 0.000 1.228 400 P CA -0.374 62.702 63.100 -0.040 0.000 0.786 400 P CB 0.825 32.508 31.700 -0.028 0.000 0.927 401 R N 1.456 121.932 120.500 -0.041 0.000 2.784 401 R HA 0.282 4.622 4.340 0.000 0.000 0.266 401 R C 0.798 177.083 176.300 -0.025 0.000 1.044 401 R CA 0.427 56.505 56.100 -0.038 0.000 1.151 401 R CB 0.185 30.467 30.300 -0.030 0.000 1.037 401 R HN 0.688 nan 8.270 nan 0.000 0.478 402 S N 0.000 115.688 115.700 -0.020 0.000 2.498 402 S HA 0.000 4.470 4.470 0.000 0.000 0.327 402 S CA 0.000 58.195 58.200 -0.009 0.000 1.107 402 S CB 0.000 63.199 63.200 -0.002 0.000 0.593 402 S HN 0.000 nan 8.310 nan 0.000 0.517