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 2w7e_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKYLPQQDPQ VFAAIEQERK RQHAKIELIA SENFVSRAVM EAQGSVLTNK DATA SEQUENCE FAEGYPGRRY YGGCEYVDIV EELARERAKQ LFGAEHANVQ PHSGAQANMA DATA SEQUENCE VYFTVLEHGD TVLGMNLSHG GHLTHGSPVN FSGVQYNFVA YGVDPETHVI DATA SEQUENCE DYDDVREKAR LHRPKLIVAA ASAYPRIIDF AKFREIADEV GAYLMVDMAH DATA SEQUENCE IAGLVAAGLH PNPVPYAHFV TTTTHKTLRG PRGGMILCQE QFAKQIDKAI DATA SEQUENCE FPGIQGGPLM HVIAAKAVAF GEALQDDFKA YAKRVVDNAK RLASALQNEG DATA SEQUENCE FTLVSGGTDN HLLLVDLRPQ QLTGKTAEKV LDEVGITVNK NTIPYDPESP DATA SEQUENCE FVTSGIRIGT AAVTTRGFGL EEMDEIAAII GLVLKNVGSE QALEEARQRV DATA SEQUENCE AALTD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.220 176.300 -0.134 0.000 1.140 1 M CA 0.000 55.298 55.300 -0.004 0.000 0.988 1 M CB 0.000 32.635 32.600 0.058 0.000 1.302 2 K N 0.631 120.928 120.400 -0.173 0.000 2.344 2 K HA 0.215 4.556 4.320 0.035 0.000 0.200 2 K C 0.670 176.965 176.600 -0.507 0.000 1.132 2 K CA 0.718 56.768 56.287 -0.394 0.000 0.935 2 K CB 0.535 32.706 32.500 -0.549 0.000 1.089 2 K HN 0.655 nan 8.250 nan 0.000 0.496 3 Y N 0.427 120.655 120.300 -0.120 0.000 2.389 3 Y HA 0.006 4.565 4.550 0.015 0.000 0.292 3 Y C 1.880 177.704 175.900 -0.127 0.000 1.117 3 Y CA 0.142 58.178 58.100 -0.107 0.000 1.195 3 Y CB -0.044 38.375 38.460 -0.069 0.000 1.076 3 Y HN 0.010 nan 8.280 nan 0.000 0.548 4 L N 1.411 122.636 121.223 0.002 0.000 2.012 4 L HA -0.091 4.270 4.340 0.035 0.000 0.210 4 L C -0.889 175.871 176.870 -0.184 0.000 1.073 4 L CA 2.037 56.856 54.840 -0.035 0.000 0.748 4 L CB -1.602 40.486 42.059 0.048 0.000 0.891 4 L HN 0.001 nan 8.230 nan 0.000 0.431 5 P HA -0.197 nan 4.420 nan 0.000 0.216 5 P C 1.447 178.581 177.300 -0.276 0.000 1.150 5 P CA 1.297 63.958 63.100 -0.733 0.000 0.837 5 P CB 0.081 31.125 31.700 -1.094 0.000 0.786 6 Q N -0.466 119.211 119.800 -0.205 0.000 2.096 6 Q HA -0.163 4.198 4.340 0.035 0.000 0.197 6 Q C 2.326 178.301 176.000 -0.042 0.000 0.964 6 Q CA 1.488 57.230 55.803 -0.103 0.000 0.838 6 Q CB -0.775 27.907 28.738 -0.093 0.000 0.906 6 Q HN 0.036 nan 8.270 nan 0.000 0.444 7 Q N 0.136 119.924 119.800 -0.020 0.000 2.123 7 Q HA -0.055 4.306 4.340 0.035 0.000 0.199 7 Q C -0.363 175.645 176.000 0.012 0.000 0.966 7 Q CA 1.525 57.333 55.803 0.008 0.000 0.845 7 Q CB 0.319 29.073 28.738 0.027 0.000 0.907 7 Q HN 0.169 nan 8.270 nan 0.000 0.439 8 D N -1.155 119.257 120.400 0.020 0.000 2.517 8 D HA 0.212 4.873 4.640 0.035 0.000 0.263 8 D C -2.231 174.121 176.300 0.088 0.000 1.233 8 D CA -1.765 52.264 54.000 0.047 0.000 0.849 8 D CB 1.294 42.127 40.800 0.054 0.000 1.261 8 D HN -0.025 nan 8.370 nan 0.000 0.516 9 P HA -0.170 nan 4.420 nan 0.000 0.216 9 P C 1.411 178.792 177.300 0.134 0.000 1.153 9 P CA 1.321 64.493 63.100 0.120 0.000 0.858 9 P CB 0.526 32.269 31.700 0.071 0.000 0.789 10 Q N -0.842 119.007 119.800 0.083 0.000 2.020 10 Q HA -0.105 4.256 4.340 0.035 0.000 0.202 10 Q C 2.153 178.191 176.000 0.062 0.000 0.982 10 Q CA 1.386 57.224 55.803 0.059 0.000 0.838 10 Q CB -0.849 27.911 28.738 0.037 0.000 0.899 10 Q HN 0.105 nan 8.270 nan 0.000 0.423 11 V N 0.631 120.592 119.914 0.078 0.000 2.343 11 V HA -0.241 3.900 4.120 0.035 0.000 0.247 11 V C 1.961 178.118 176.094 0.105 0.000 1.051 11 V CA 1.721 64.065 62.300 0.074 0.000 1.036 11 V CB -0.621 31.245 31.823 0.072 0.000 0.654 11 V HN 0.307 nan 8.190 nan 0.000 0.451 12 F N 1.658 121.610 119.950 0.004 0.000 2.126 12 F HA -0.187 4.351 4.527 0.018 0.000 0.299 12 F C 2.283 178.084 175.800 0.002 0.000 1.096 12 F CA 1.398 59.400 58.000 0.003 0.000 1.255 12 F CB -0.671 38.330 39.000 0.001 0.000 0.997 12 F HN 0.078 nan 8.300 nan 0.000 0.479 13 A N 0.308 123.090 122.820 -0.063 0.000 1.908 13 A HA -0.075 4.266 4.320 0.035 0.000 0.218 13 A C 2.435 179.918 177.584 -0.170 0.000 1.181 13 A CA 1.968 53.911 52.037 -0.156 0.000 0.627 13 A CB -1.570 17.416 19.000 -0.023 0.000 0.818 13 A HN 0.512 nan 8.150 nan 0.000 0.445 14 A N -0.131 122.632 122.820 -0.095 0.000 1.898 14 A HA -0.042 4.299 4.320 0.035 0.000 0.216 14 A C 2.122 179.647 177.584 -0.099 0.000 1.181 14 A CA 1.417 53.411 52.037 -0.071 0.000 0.620 14 A CB -0.591 18.392 19.000 -0.029 0.000 0.819 14 A HN 0.487 nan 8.150 nan 0.000 0.442 15 I N -0.257 120.240 120.570 -0.121 0.000 2.163 15 I HA -0.249 3.942 4.170 0.035 0.000 0.243 15 I C 2.491 178.494 176.117 -0.190 0.000 1.085 15 I CA 1.384 62.612 61.300 -0.121 0.000 1.347 15 I CB -0.366 37.591 38.000 -0.072 0.000 1.044 15 I HN 0.320 nan 8.210 nan 0.000 0.408 16 E N 0.612 120.590 120.200 -0.369 0.000 2.077 16 E HA -0.252 4.119 4.350 0.035 0.000 0.193 16 E C 2.161 178.650 176.600 -0.184 0.000 0.989 16 E CA 1.262 57.448 56.400 -0.355 0.000 0.800 16 E CB -0.298 29.048 29.700 -0.590 0.000 0.746 16 E HN 0.606 nan 8.360 nan 0.000 0.452 17 Q N 0.309 120.020 119.800 -0.148 0.000 2.096 17 Q HA -0.216 4.145 4.340 0.035 0.000 0.204 17 Q C 2.161 178.133 176.000 -0.046 0.000 0.982 17 Q CA 1.663 57.420 55.803 -0.078 0.000 0.850 17 Q CB -0.127 28.575 28.738 -0.060 0.000 0.901 17 Q HN 0.110 nan 8.270 nan 0.000 0.422 18 E N 1.107 121.279 120.200 -0.047 0.000 2.077 18 E HA -0.200 4.172 4.350 0.035 0.000 0.193 18 E C 1.823 178.426 176.600 0.004 0.000 0.989 18 E CA 1.332 57.724 56.400 -0.012 0.000 0.800 18 E CB -0.068 29.626 29.700 -0.010 0.000 0.746 18 E HN 0.182 nan 8.360 nan 0.000 0.452 19 R N 0.215 120.702 120.500 -0.022 0.000 2.083 19 R HA -0.133 4.228 4.340 0.035 0.000 0.237 19 R C 2.151 178.454 176.300 0.005 0.000 1.137 19 R CA 1.972 58.066 56.100 -0.010 0.000 0.951 19 R CB -0.066 30.207 30.300 -0.044 0.000 0.851 19 R HN 0.078 nan 8.270 nan 0.000 0.434 20 K N -0.306 120.088 120.400 -0.010 0.000 2.097 20 K HA -0.125 4.216 4.320 0.035 0.000 0.205 20 K C 2.265 178.900 176.600 0.059 0.000 1.050 20 K CA 1.094 57.392 56.287 0.018 0.000 0.938 20 K CB -0.165 32.329 32.500 -0.010 0.000 0.718 20 K HN 0.132 nan 8.250 nan 0.000 0.442 21 R N 1.555 122.078 120.500 0.038 0.000 2.083 21 R HA -0.191 4.170 4.340 0.035 0.000 0.237 21 R C 2.135 178.476 176.300 0.067 0.000 1.137 21 R CA 1.739 57.867 56.100 0.046 0.000 0.951 21 R CB -0.065 30.256 30.300 0.034 0.000 0.851 21 R HN 0.289 nan 8.270 nan 0.000 0.434 22 Q N -1.273 118.578 119.800 0.085 0.000 2.135 22 Q HA -0.248 4.113 4.340 0.035 0.000 0.204 22 Q C 1.981 177.999 176.000 0.030 0.000 0.981 22 Q CA 2.033 57.912 55.803 0.127 0.000 0.856 22 Q CB -0.202 28.641 28.738 0.175 0.000 0.902 22 Q HN 0.539 nan 8.270 nan 0.000 0.425 23 H N -0.282 118.746 119.070 -0.070 0.000 2.363 23 H HA 0.049 4.625 4.556 0.034 0.000 0.301 23 H C 1.779 177.091 175.328 -0.028 0.000 1.074 23 H CA 1.500 57.491 56.048 -0.095 0.000 1.354 23 H CB 0.035 29.748 29.762 -0.081 0.000 1.397 23 H HN 0.224 nan 8.280 nan 0.000 0.516 24 A N 0.916 123.727 122.820 -0.015 0.000 1.968 24 A HA 0.030 4.371 4.320 0.035 0.000 0.217 24 A C 1.000 178.560 177.584 -0.039 0.000 1.169 24 A CA 0.583 52.602 52.037 -0.029 0.000 0.638 24 A CB -0.001 19.030 19.000 0.052 0.000 0.812 24 A HN 0.169 nan 8.150 nan 0.000 0.446 25 K N -0.373 120.021 120.400 -0.011 0.000 2.090 25 K HA 0.545 4.886 4.320 0.035 0.000 0.249 25 K C -0.754 175.855 176.600 0.015 0.000 0.995 25 K CA -0.437 55.860 56.287 0.016 0.000 0.914 25 K CB 1.010 33.532 32.500 0.038 0.000 1.057 25 K HN 0.217 nan 8.250 nan 0.000 0.462 26 I N 1.975 122.565 120.570 0.033 0.000 2.306 26 I HA 0.047 4.238 4.170 0.035 0.000 0.288 26 I C 0.246 176.375 176.117 0.020 0.000 1.036 26 I CA -0.668 60.649 61.300 0.028 0.000 1.221 26 I CB 0.918 38.968 38.000 0.083 0.000 1.385 26 I HN 0.424 nan 8.210 nan 0.000 0.472 27 E N 7.269 127.482 120.200 0.021 0.000 2.105 27 E HA 0.238 4.609 4.350 0.035 0.000 0.285 27 E C -0.158 176.431 176.600 -0.017 0.000 1.055 27 E CA 0.163 56.574 56.400 0.018 0.000 0.843 27 E CB 0.638 30.364 29.700 0.044 0.000 1.067 27 E HN 0.580 nan 8.360 nan 0.000 0.398 28 L N 4.933 126.149 121.223 -0.011 0.000 2.906 28 L HA 0.352 4.714 4.340 0.035 0.000 0.255 28 L C 0.250 177.115 176.870 -0.008 0.000 1.166 28 L CA -0.395 54.438 54.840 -0.011 0.000 0.977 28 L CB 0.154 42.207 42.059 -0.010 0.000 1.313 28 L HN 0.542 nan 8.230 nan 0.000 0.549 29 I N 1.161 121.726 120.570 -0.008 0.000 2.662 29 I HA -0.084 4.107 4.170 0.035 0.000 0.285 29 I C 1.649 177.788 176.117 0.036 0.000 1.161 29 I CA 0.066 61.372 61.300 0.009 0.000 1.415 29 I CB 1.340 39.343 38.000 0.005 0.000 1.385 29 I HN 0.159 nan 8.210 nan 0.000 0.552 30 A N 4.605 127.477 122.820 0.087 0.000 2.070 30 A HA -0.149 4.192 4.320 0.035 0.000 0.220 30 A C 2.176 179.900 177.584 0.234 0.000 1.159 30 A CA 1.808 53.949 52.037 0.175 0.000 0.656 30 A CB -0.428 18.669 19.000 0.161 0.000 0.800 30 A HN 0.816 nan 8.150 nan 0.000 0.453 31 S N -0.726 115.050 115.700 0.125 0.000 2.558 31 S HA 0.103 4.594 4.470 0.035 0.000 0.217 31 S C 0.438 175.005 174.600 -0.054 0.000 0.975 31 S CA -0.267 57.881 58.200 -0.087 0.000 0.912 31 S CB 0.034 63.169 63.200 -0.108 0.000 0.776 31 S HN 0.456 nan 8.310 nan 0.000 0.526 32 E N 2.256 122.428 120.200 -0.046 0.000 2.349 32 E HA 0.495 4.867 4.350 0.035 0.000 0.262 32 E C -0.267 176.209 176.600 -0.207 0.000 1.088 32 E CA -0.178 56.142 56.400 -0.132 0.000 0.899 32 E CB 0.650 30.244 29.700 -0.177 0.000 1.044 32 E HN 0.279 nan 8.360 nan 0.000 0.420 33 N N 0.032 118.521 118.700 -0.352 0.000 3.308 33 N HA 0.348 5.109 4.740 0.035 0.000 0.276 33 N C -1.854 173.257 175.510 -0.665 0.000 1.533 33 N CA -0.514 52.293 53.050 -0.404 0.000 0.878 33 N CB 0.768 39.205 38.487 -0.083 0.000 1.566 33 N HN 0.163 nan 8.380 nan 0.000 0.546 34 F N 1.055 121.017 119.950 0.020 0.000 2.499 34 F HA 0.369 4.912 4.527 0.027 0.000 0.333 34 F C 0.643 176.440 175.800 -0.005 0.000 1.138 34 F CA -0.869 57.133 58.000 0.003 0.000 0.945 34 F CB 1.232 40.228 39.000 -0.007 0.000 1.181 34 F HN 0.165 nan 8.300 nan 0.000 0.435 35 V N 0.427 120.433 119.914 0.153 0.000 3.133 35 V HA 0.645 4.786 4.120 0.035 0.000 0.305 35 V C 0.441 176.580 176.094 0.075 0.000 1.084 35 V CA -0.765 61.585 62.300 0.083 0.000 1.089 35 V CB 1.146 32.997 31.823 0.047 0.000 1.073 35 V HN 0.838 nan 8.190 nan 0.000 0.477 36 S N 2.740 118.464 115.700 0.039 0.000 2.600 36 S HA 0.308 4.799 4.470 0.035 0.000 0.265 36 S C 0.928 175.542 174.600 0.023 0.000 1.325 36 S CA -0.042 58.174 58.200 0.026 0.000 1.002 36 S CB 0.621 63.828 63.200 0.012 0.000 0.921 36 S HN 0.771 nan 8.310 nan 0.000 0.554 37 R N 0.975 121.486 120.500 0.018 0.000 2.096 37 R HA -0.075 4.286 4.340 0.035 0.000 0.235 37 R C 2.587 178.893 176.300 0.011 0.000 1.127 37 R CA 1.376 57.486 56.100 0.016 0.000 0.968 37 R CB -0.983 29.325 30.300 0.013 0.000 0.861 37 R HN 0.828 nan 8.270 nan 0.000 0.440 38 A N 0.619 123.442 122.820 0.005 0.000 1.902 38 A HA -0.124 4.217 4.320 0.035 0.000 0.217 38 A C 2.334 179.913 177.584 -0.009 0.000 1.181 38 A CA 1.400 53.436 52.037 -0.002 0.000 0.623 38 A CB -0.542 18.455 19.000 -0.005 0.000 0.818 38 A HN 0.121 nan 8.150 nan 0.000 0.443 39 V N -0.084 119.823 119.914 -0.012 0.000 2.295 39 V HA -0.333 3.808 4.120 0.035 0.000 0.246 39 V C 2.661 178.749 176.094 -0.009 0.000 1.049 39 V CA 2.337 64.623 62.300 -0.023 0.000 1.024 39 V CB -0.667 31.141 31.823 -0.025 0.000 0.648 39 V HN 0.585 nan 8.190 nan 0.000 0.447 40 M N -0.818 118.787 119.600 0.007 0.000 2.117 40 M HA -0.206 4.295 4.480 0.035 0.000 0.262 40 M C 2.208 178.521 176.300 0.021 0.000 1.065 40 M CA 1.848 57.159 55.300 0.018 0.000 1.114 40 M CB -0.508 32.108 32.600 0.028 0.000 1.361 40 M HN 0.374 nan 8.290 nan 0.000 0.408 41 E N 0.405 120.614 120.200 0.016 0.000 2.077 41 E HA -0.174 4.197 4.350 0.035 0.000 0.193 41 E C 2.095 178.705 176.600 0.016 0.000 0.989 41 E CA 1.264 57.673 56.400 0.016 0.000 0.800 41 E CB -0.161 29.546 29.700 0.011 0.000 0.746 41 E HN 0.509 nan 8.360 nan 0.000 0.452 42 A N 1.330 124.156 122.820 0.009 0.000 1.908 42 A HA -0.266 4.075 4.320 0.035 0.000 0.218 42 A C 2.058 179.668 177.584 0.043 0.000 1.181 42 A CA 1.456 53.499 52.037 0.011 0.000 0.627 42 A CB -0.461 18.530 19.000 -0.016 0.000 0.818 42 A HN 0.198 nan 8.150 nan 0.000 0.445 43 Q N -1.076 118.749 119.800 0.043 0.000 2.224 43 Q HA -0.089 4.272 4.340 0.035 0.000 0.203 43 Q C 1.730 177.808 176.000 0.129 0.000 0.970 43 Q CA 1.050 56.913 55.803 0.099 0.000 0.865 43 Q CB -0.292 28.480 28.738 0.057 0.000 0.922 43 Q HN 0.661 nan 8.270 nan 0.000 0.445 44 G N 1.132 109.969 108.800 0.062 0.000 3.314 44 G HA2 0.044 4.025 3.960 0.035 0.000 0.238 44 G HA3 0.044 4.025 3.960 0.035 0.000 0.238 44 G C 0.332 175.234 174.900 0.004 0.000 1.184 44 G CA 0.032 45.150 45.100 0.031 0.000 0.806 44 G HN 0.258 nan 8.290 nan 0.000 0.536 45 S N -0.800 114.908 115.700 0.013 0.000 2.681 45 S HA 0.275 4.766 4.470 0.035 0.000 0.270 45 S C 1.586 176.158 174.600 -0.047 0.000 1.209 45 S CA 0.059 58.256 58.200 -0.006 0.000 0.988 45 S CB 1.478 64.688 63.200 0.017 0.000 1.006 45 S HN 0.545 nan 8.310 nan 0.000 0.558 46 V N -0.803 119.085 119.914 -0.043 0.000 3.383 46 V HA 0.047 4.188 4.120 0.035 0.000 0.272 46 V C 1.657 177.722 176.094 -0.049 0.000 1.181 46 V CA 0.836 63.100 62.300 -0.059 0.000 1.171 46 V CB -1.404 30.392 31.823 -0.045 0.000 0.800 46 V HN 0.677 nan 8.190 nan 0.000 0.515 47 L N 0.987 122.201 121.223 -0.014 0.000 2.353 47 L HA -0.076 4.285 4.340 0.035 0.000 0.220 47 L C 2.733 179.609 176.870 0.010 0.000 1.133 47 L CA 2.249 57.110 54.840 0.035 0.000 0.798 47 L CB -1.339 40.778 42.059 0.097 0.000 0.922 47 L HN 0.531 nan 8.230 nan 0.000 0.445 48 T N -1.065 113.355 114.554 -0.223 0.000 2.929 48 T HA -0.176 4.196 4.350 0.035 0.000 0.271 48 T C 1.565 176.168 174.700 -0.161 0.000 1.085 48 T CA 1.708 63.539 62.100 -0.448 0.000 1.125 48 T CB -0.386 67.998 68.868 -0.807 0.000 0.874 48 T HN 0.531 nan 8.240 nan 0.000 0.494 49 N N -0.063 118.576 118.700 -0.102 0.000 2.515 49 N HA 0.034 4.795 4.740 0.035 0.000 0.185 49 N C 0.326 175.830 175.510 -0.010 0.000 1.109 49 N CA 0.181 53.195 53.050 -0.059 0.000 0.903 49 N CB 0.164 38.619 38.487 -0.053 0.000 0.969 49 N HN 0.130 nan 8.380 nan 0.000 0.450 50 K N 1.123 121.538 120.400 0.025 0.000 2.263 50 K HA 0.194 4.535 4.320 0.035 0.000 0.272 50 K C -1.323 175.345 176.600 0.113 0.000 1.033 50 K CA -0.452 55.871 56.287 0.060 0.000 0.884 50 K CB 0.252 32.785 32.500 0.054 0.000 1.107 50 K HN -0.046 nan 8.250 nan 0.000 0.460 51 F N 3.427 123.312 119.950 -0.108 0.000 2.472 51 F HA 0.372 4.918 4.527 0.032 0.000 0.364 51 F C 0.137 175.851 175.800 -0.143 0.000 1.090 51 F CA -0.258 57.633 58.000 -0.182 0.000 1.188 51 F CB 0.722 39.520 39.000 -0.336 0.000 1.105 51 F HN 0.691 nan 8.300 nan 0.000 0.536 52 A N 5.527 128.162 122.820 -0.308 0.000 2.992 52 A HA 0.208 4.549 4.320 0.035 0.000 0.263 52 A C -0.216 177.093 177.584 -0.458 0.000 0.928 52 A CA -0.499 51.345 52.037 -0.322 0.000 1.061 52 A CB -0.209 18.701 19.000 -0.150 0.000 1.173 52 A HN 0.780 nan 8.150 nan 0.000 0.482 53 E N 0.373 120.121 120.200 -0.754 0.000 2.502 53 E HA 0.348 4.719 4.350 0.035 0.000 0.261 53 E C 1.007 177.333 176.600 -0.457 0.000 0.974 53 E CA 1.515 57.440 56.400 -0.791 0.000 0.936 53 E CB 0.532 29.753 29.700 -0.797 0.000 0.926 53 E HN 1.065 nan 8.360 nan 0.000 0.459 54 G N 1.802 110.242 108.800 -0.599 0.000 2.472 54 G HA2 -0.222 3.759 3.960 0.035 0.000 0.205 54 G HA3 -0.222 3.759 3.960 0.035 0.000 0.205 54 G C -1.476 173.082 174.900 -0.571 0.000 1.270 54 G CA -0.681 44.295 45.100 -0.207 0.000 0.974 54 G HN 0.452 nan 8.290 nan 0.000 0.542 55 Y N -0.149 120.126 120.300 -0.042 0.000 2.605 55 Y HA 0.605 5.176 4.550 0.036 0.000 0.343 55 Y C -2.025 173.843 175.900 -0.053 0.000 1.036 55 Y CA -1.879 56.211 58.100 -0.017 0.000 1.065 55 Y CB 2.010 40.498 38.460 0.047 0.000 1.288 55 Y HN 0.419 nan 8.280 nan 0.000 0.481 56 P HA 0.037 nan 4.420 nan 0.000 0.258 56 P C 0.583 177.900 177.300 0.027 0.000 1.172 56 P CA 2.118 65.248 63.100 0.050 0.000 0.762 56 P CB 0.168 31.909 31.700 0.068 0.000 0.764 57 G N 3.263 112.050 108.800 -0.023 0.000 2.184 57 G HA2 -0.271 3.710 3.960 0.035 0.000 0.264 57 G HA3 -0.271 3.710 3.960 0.035 0.000 0.264 57 G C 0.541 175.404 174.900 -0.062 0.000 0.975 57 G CA -0.234 44.842 45.100 -0.039 0.000 0.642 57 G HN 0.556 nan 8.290 nan 0.000 0.536 58 R N -0.060 120.395 120.500 -0.076 0.000 2.648 58 R HA 0.227 4.588 4.340 0.035 0.000 0.341 58 R C 0.372 176.484 176.300 -0.313 0.000 1.154 58 R CA -0.488 55.522 56.100 -0.149 0.000 1.228 58 R CB 0.349 30.620 30.300 -0.048 0.000 1.311 58 R HN 0.254 nan 8.270 nan 0.000 0.659 59 R N -0.016 120.303 120.500 -0.303 0.000 2.528 59 R HA 0.234 4.595 4.340 0.035 0.000 0.271 59 R C 0.537 176.527 176.300 -0.516 0.000 1.056 59 R CA -0.279 55.611 56.100 -0.351 0.000 1.117 59 R CB 0.505 30.694 30.300 -0.184 0.000 1.085 59 R HN 0.139 nan 8.270 nan 0.000 0.530 60 Y N -0.419 119.791 120.300 -0.151 0.000 2.457 60 Y HA 0.187 4.757 4.550 0.034 0.000 0.263 60 Y C -0.186 175.309 175.900 -0.676 0.000 1.164 60 Y CA 0.109 58.014 58.100 -0.324 0.000 1.274 60 Y CB 0.266 38.559 38.460 -0.278 0.000 1.097 60 Y HN 0.399 nan 8.280 nan 0.000 0.523 61 Y N -0.880 119.368 120.300 -0.086 0.000 2.512 61 Y HA 0.599 5.172 4.550 0.038 0.000 0.348 61 Y C 0.796 176.649 175.900 -0.077 0.000 0.990 61 Y CA -1.858 56.198 58.100 -0.073 0.000 1.033 61 Y CB 1.181 39.561 38.460 -0.132 0.000 1.259 61 Y HN -0.083 nan 8.280 nan 0.000 0.461 62 G N 0.003 108.861 108.800 0.097 0.000 2.653 62 G HA2 0.389 4.371 3.960 0.035 0.000 0.265 62 G HA3 0.389 4.371 3.960 0.035 0.000 0.265 62 G C 0.849 175.767 174.900 0.030 0.000 1.237 62 G CA -0.067 45.052 45.100 0.033 0.000 0.946 62 G HN 1.465 nan 8.290 nan 0.000 0.522 63 G N -2.481 106.312 108.800 -0.012 0.000 2.153 63 G HA2 -0.294 3.687 3.960 0.035 0.000 0.252 63 G HA3 -0.294 3.687 3.960 0.035 0.000 0.252 63 G C 0.885 175.752 174.900 -0.055 0.000 0.994 63 G CA 0.618 45.704 45.100 -0.022 0.000 0.698 63 G HN 0.943 nan 8.290 nan 0.000 0.521 64 C N 0.317 119.568 119.300 -0.083 0.000 2.625 64 C HA 0.344 4.825 4.460 0.035 0.000 0.285 64 C C 2.236 177.130 174.990 -0.160 0.000 1.279 64 C CA 0.384 59.349 59.018 -0.089 0.000 1.698 64 C CB -0.628 27.066 27.740 -0.076 0.000 1.821 64 C HN 0.640 nan 8.230 nan 0.000 0.600 65 E N 0.686 120.697 120.200 -0.316 0.000 2.130 65 E HA -0.199 4.172 4.350 0.035 0.000 0.196 65 E C 1.175 177.521 176.600 -0.423 0.000 0.998 65 E CA 1.796 57.919 56.400 -0.462 0.000 0.806 65 E CB -0.208 29.051 29.700 -0.735 0.000 0.738 65 E HN 0.804 nan 8.360 nan 0.000 0.459 66 Y N -0.889 119.411 120.300 -0.001 0.000 2.389 66 Y HA -0.036 4.534 4.550 0.035 0.000 0.292 66 Y C 2.306 178.206 175.900 0.000 0.000 1.117 66 Y CA 0.386 58.486 58.100 0.000 0.000 1.195 66 Y CB -0.213 38.248 38.460 0.001 0.000 1.076 66 Y HN 0.003 nan 8.280 nan 0.000 0.548 67 V N -1.866 118.114 119.914 0.110 0.000 2.626 67 V HA -0.196 3.945 4.120 0.035 0.000 0.252 67 V C 1.368 177.478 176.094 0.027 0.000 1.067 67 V CA 1.971 64.307 62.300 0.061 0.000 1.081 67 V CB -0.493 31.352 31.823 0.037 0.000 0.686 67 V HN 0.183 nan 8.190 nan 0.000 0.468 68 D N 1.079 121.480 120.400 0.001 0.000 2.123 68 D HA -0.110 4.551 4.640 0.035 0.000 0.196 68 D C 2.050 178.365 176.300 0.024 0.000 0.992 68 D CA 2.029 56.028 54.000 -0.002 0.000 0.833 68 D CB -0.312 40.468 40.800 -0.034 0.000 0.954 68 D HN 0.539 nan 8.370 nan 0.000 0.455 69 I N 0.162 120.757 120.570 0.041 0.000 2.179 69 I HA -0.240 3.951 4.170 0.035 0.000 0.242 69 I C 2.395 178.544 176.117 0.053 0.000 1.088 69 I CA 0.613 61.947 61.300 0.057 0.000 1.357 69 I CB -0.218 37.839 38.000 0.094 0.000 1.051 69 I HN -0.092 nan 8.210 nan 0.000 0.409 70 V N 0.704 120.650 119.914 0.054 0.000 2.295 70 V HA -0.324 3.817 4.120 0.035 0.000 0.246 70 V C 2.507 178.620 176.094 0.031 0.000 1.049 70 V CA 2.317 64.639 62.300 0.037 0.000 1.024 70 V CB -0.633 31.211 31.823 0.035 0.000 0.648 70 V HN 0.494 nan 8.190 nan 0.000 0.447 71 E N -0.164 120.057 120.200 0.034 0.000 2.077 71 E HA -0.283 4.088 4.350 0.035 0.000 0.193 71 E C 2.163 178.801 176.600 0.062 0.000 0.989 71 E CA 1.435 57.862 56.400 0.043 0.000 0.800 71 E CB -0.036 29.689 29.700 0.041 0.000 0.746 71 E HN 0.586 nan 8.360 nan 0.000 0.452 72 E N 0.394 120.628 120.200 0.056 0.000 2.106 72 E HA -0.125 4.246 4.350 0.035 0.000 0.192 72 E C 2.003 178.640 176.600 0.061 0.000 0.984 72 E CA 0.809 57.243 56.400 0.058 0.000 0.806 72 E CB -0.134 29.594 29.700 0.047 0.000 0.750 72 E HN 0.312 nan 8.360 nan 0.000 0.458 73 L N -0.318 120.940 121.223 0.058 0.000 2.046 73 L HA -0.189 4.173 4.340 0.035 0.000 0.208 73 L C 2.451 179.384 176.870 0.104 0.000 1.077 73 L CA 1.213 56.091 54.840 0.063 0.000 0.747 73 L CB -0.583 41.503 42.059 0.045 0.000 0.896 73 L HN 0.200 nan 8.230 nan 0.000 0.432 74 A N 0.102 122.987 122.820 0.109 0.000 1.883 74 A HA -0.223 4.118 4.320 0.035 0.000 0.217 74 A C 2.395 180.158 177.584 0.298 0.000 1.186 74 A CA 1.668 53.833 52.037 0.214 0.000 0.624 74 A CB -0.492 18.573 19.000 0.109 0.000 0.822 74 A HN 0.332 nan 8.150 nan 0.000 0.444 75 R N -0.795 119.797 120.500 0.154 0.000 2.066 75 R HA -0.080 4.281 4.340 0.035 0.000 0.232 75 R C 2.080 178.410 176.300 0.050 0.000 1.131 75 R CA 1.271 57.419 56.100 0.080 0.000 0.955 75 R CB -0.308 30.008 30.300 0.026 0.000 0.851 75 R HN 0.474 nan 8.270 nan 0.000 0.432 76 E N 0.743 120.978 120.200 0.059 0.000 2.072 76 E HA -0.135 4.236 4.350 0.035 0.000 0.191 76 E C 2.042 178.660 176.600 0.030 0.000 0.985 76 E CA 1.094 57.516 56.400 0.037 0.000 0.801 76 E CB -0.074 29.648 29.700 0.037 0.000 0.750 76 E HN 0.293 nan 8.360 nan 0.000 0.452 77 R N 0.532 121.075 120.500 0.071 0.000 2.092 77 R HA -0.028 4.333 4.340 0.035 0.000 0.231 77 R C 2.345 178.608 176.300 -0.062 0.000 1.119 77 R CA 1.188 57.321 56.100 0.056 0.000 0.970 77 R CB -0.306 30.096 30.300 0.170 0.000 0.864 77 R HN 0.097 nan 8.270 nan 0.000 0.440 78 A N 1.501 124.255 122.820 -0.110 0.000 1.902 78 A HA -0.197 4.144 4.320 0.035 0.000 0.217 78 A C 1.897 179.430 177.584 -0.086 0.000 1.181 78 A CA 1.425 53.267 52.037 -0.324 0.000 0.623 78 A CB -0.252 18.532 19.000 -0.360 0.000 0.818 78 A HN 0.188 nan 8.150 nan 0.000 0.443 79 K N -0.499 119.876 120.400 -0.043 0.000 2.026 79 K HA -0.182 4.159 4.320 0.035 0.000 0.208 79 K C 2.376 178.961 176.600 -0.026 0.000 1.048 79 K CA 1.728 58.010 56.287 -0.008 0.000 0.929 79 K CB -0.224 32.275 32.500 -0.002 0.000 0.713 79 K HN 0.605 nan 8.250 nan 0.000 0.439 80 Q N 0.351 120.119 119.800 -0.053 0.000 2.061 80 Q HA -0.192 4.169 4.340 0.035 0.000 0.204 80 Q C 2.124 178.039 176.000 -0.141 0.000 0.984 80 Q CA 1.182 56.942 55.803 -0.072 0.000 0.846 80 Q CB -0.155 28.545 28.738 -0.064 0.000 0.902 80 Q HN 0.152 nan 8.270 nan 0.000 0.421 81 L N -0.807 120.259 121.223 -0.262 0.000 2.083 81 L HA -0.127 4.234 4.340 0.035 0.000 0.209 81 L C 1.323 177.807 176.870 -0.642 0.000 1.083 81 L CA 1.811 56.326 54.840 -0.542 0.000 0.752 81 L CB -0.134 41.413 42.059 -0.855 0.000 0.899 81 L HN 0.146 nan 8.230 nan 0.000 0.433 82 F N -1.132 118.753 119.950 -0.108 0.000 2.682 82 F HA 0.412 4.958 4.527 0.033 0.000 0.308 82 F C 1.680 177.446 175.800 -0.058 0.000 1.093 82 F CA 0.158 58.108 58.000 -0.083 0.000 1.244 82 F CB -0.318 38.609 39.000 -0.122 0.000 1.052 82 F HN 0.063 nan 8.300 nan 0.000 0.573 83 G N 1.429 110.269 108.800 0.066 0.000 2.249 83 G HA2 -0.106 3.875 3.960 0.035 0.000 0.273 83 G HA3 -0.106 3.875 3.960 0.035 0.000 0.273 83 G C 0.272 175.197 174.900 0.041 0.000 1.036 83 G CA 0.142 45.264 45.100 0.036 0.000 0.824 83 G HN 0.656 nan 8.290 nan 0.000 0.504 84 A N -0.950 121.904 122.820 0.057 0.000 2.293 84 A HA 0.783 5.124 4.320 0.035 0.000 0.302 84 A C 1.011 178.619 177.584 0.039 0.000 1.119 84 A CA 0.371 52.433 52.037 0.041 0.000 0.823 84 A CB 0.679 19.701 19.000 0.036 0.000 1.097 84 A HN 0.380 nan 8.150 nan 0.000 0.491 85 E N -0.764 119.467 120.200 0.053 0.000 2.230 85 E HA -0.007 4.364 4.350 0.035 0.000 0.192 85 E C -0.277 176.401 176.600 0.130 0.000 0.987 85 E CA 0.783 57.222 56.400 0.067 0.000 0.841 85 E CB 0.114 29.844 29.700 0.050 0.000 0.783 85 E HN 0.729 nan 8.360 nan 0.000 0.481 86 H N -0.946 118.136 119.070 0.020 0.000 2.894 86 H HA 0.567 5.145 4.556 0.036 0.000 0.367 86 H C -1.743 173.603 175.328 0.029 0.000 1.144 86 H CA -0.618 55.444 56.048 0.024 0.000 1.180 86 H CB 1.648 31.429 29.762 0.031 0.000 1.758 86 H HN -0.015 nan 8.280 nan 0.000 0.541 87 A N 3.966 126.442 122.820 -0.573 0.000 2.386 87 A HA 0.461 4.802 4.320 0.035 0.000 0.311 87 A C -1.116 176.163 177.584 -0.509 0.000 1.068 87 A CA -0.866 50.945 52.037 -0.377 0.000 0.743 87 A CB 1.277 20.180 19.000 -0.161 0.000 1.258 87 A HN 0.717 nan 8.150 nan 0.000 0.429 88 N N 1.888 120.476 118.700 -0.186 0.000 2.483 88 N HA 0.320 5.081 4.740 0.035 0.000 0.267 88 N C 0.021 175.564 175.510 0.055 0.000 0.998 88 N CA -0.156 52.888 53.050 -0.011 0.000 0.918 88 N CB 1.901 40.448 38.487 0.101 0.000 1.215 88 N HN 0.718 nan 8.380 nan 0.000 0.500 89 V N 1.302 121.274 119.914 0.096 0.000 3.444 89 V HA 0.230 4.371 4.120 0.035 0.000 0.308 89 V C 1.238 177.375 176.094 0.071 0.000 1.371 89 V CA 0.274 62.642 62.300 0.115 0.000 1.141 89 V CB -0.020 31.899 31.823 0.161 0.000 1.037 89 V HN 0.533 nan 8.190 nan 0.000 0.433 90 Q N 0.638 120.476 119.800 0.063 0.000 2.398 90 Q HA 0.177 4.539 4.340 0.035 0.000 0.204 90 Q C -1.591 174.349 176.000 -0.100 0.000 0.932 90 Q CA -0.456 55.337 55.803 -0.016 0.000 0.916 90 Q CB -0.807 27.913 28.738 -0.030 0.000 1.024 90 Q HN 0.554 nan 8.270 nan 0.000 0.504 91 P HA -0.102 nan 4.420 nan 0.000 0.264 91 P C -0.063 177.200 177.300 -0.061 0.000 1.193 91 P CA 0.566 63.604 63.100 -0.103 0.000 0.763 91 P CB 0.419 32.102 31.700 -0.027 0.000 0.810 92 H N 0.467 119.538 119.070 0.002 0.000 2.521 92 H HA 0.018 4.594 4.556 0.035 0.000 0.286 92 H C 0.960 176.288 175.328 0.001 0.000 1.034 92 H CA 1.112 57.153 56.048 -0.011 0.000 1.278 92 H CB 0.071 29.823 29.762 -0.017 0.000 1.386 92 H HN 0.498 nan 8.280 nan 0.000 0.567 93 S N -2.780 112.994 115.700 0.123 0.000 2.615 93 S HA 0.388 4.879 4.470 0.035 0.000 0.268 93 S C 1.248 175.897 174.600 0.081 0.000 1.146 93 S CA -0.375 57.893 58.200 0.114 0.000 0.818 93 S CB 1.099 64.364 63.200 0.108 0.000 1.111 93 S HN 0.091 nan 8.310 nan 0.000 0.465 94 G N 0.732 109.583 108.800 0.085 0.000 2.422 94 G HA2 0.106 4.087 3.960 0.035 0.000 0.218 94 G HA3 0.106 4.087 3.960 0.035 0.000 0.218 94 G C 1.505 176.425 174.900 0.035 0.000 1.146 94 G CA 1.138 46.247 45.100 0.015 0.000 0.769 94 G HN 1.368 nan 8.290 nan 0.000 0.547 95 A N 0.257 123.135 122.820 0.096 0.000 1.883 95 A HA -0.117 4.224 4.320 0.035 0.000 0.217 95 A C 2.378 180.017 177.584 0.092 0.000 1.186 95 A CA 2.210 54.346 52.037 0.164 0.000 0.624 95 A CB -0.423 18.695 19.000 0.196 0.000 0.822 95 A HN 0.343 nan 8.150 nan 0.000 0.444 96 Q N -0.503 119.315 119.800 0.030 0.000 2.167 96 Q HA 0.088 4.449 4.340 0.035 0.000 0.202 96 Q C 2.283 178.254 176.000 -0.050 0.000 0.970 96 Q CA 1.568 57.350 55.803 -0.035 0.000 0.855 96 Q CB -0.662 28.062 28.738 -0.024 0.000 0.911 96 Q HN 0.651 nan 8.270 nan 0.000 0.438 97 A N 0.851 123.651 122.820 -0.034 0.000 1.883 97 A HA -0.248 4.093 4.320 0.035 0.000 0.217 97 A C 1.810 179.324 177.584 -0.117 0.000 1.186 97 A CA 1.818 53.820 52.037 -0.058 0.000 0.624 97 A CB -0.667 18.306 19.000 -0.046 0.000 0.822 97 A HN 0.354 nan 8.150 nan 0.000 0.444 98 N N -0.527 118.097 118.700 -0.126 0.000 2.069 98 N HA -0.179 4.582 4.740 0.035 0.000 0.191 98 N C 1.738 176.990 175.510 -0.431 0.000 1.031 98 N CA 1.775 54.629 53.050 -0.326 0.000 0.852 98 N CB -0.563 37.819 38.487 -0.175 0.000 1.018 98 N HN 0.643 nan 8.380 nan 0.000 0.423 99 M N 0.594 120.175 119.600 -0.031 0.000 2.106 99 M HA -0.179 4.322 4.480 0.035 0.000 0.259 99 M C 1.841 178.183 176.300 0.070 0.000 1.068 99 M CA 1.835 57.199 55.300 0.107 0.000 1.100 99 M CB -0.041 32.412 32.600 -0.244 0.000 1.351 99 M HN 0.196 nan 8.290 nan 0.000 0.404 100 A N -0.553 122.246 122.820 -0.035 0.000 1.902 100 A HA -0.104 4.237 4.320 0.035 0.000 0.217 100 A C 2.026 179.596 177.584 -0.023 0.000 1.181 100 A CA 1.822 53.865 52.037 0.011 0.000 0.623 100 A CB -1.069 17.920 19.000 -0.018 0.000 0.818 100 A HN 0.432 nan 8.150 nan 0.000 0.443 101 V N -0.964 118.832 119.914 -0.197 0.000 2.295 101 V HA -0.264 3.877 4.120 0.035 0.000 0.246 101 V C 2.443 178.384 176.094 -0.256 0.000 1.049 101 V CA 1.867 63.926 62.300 -0.402 0.000 1.024 101 V CB -1.116 30.410 31.823 -0.495 0.000 0.648 101 V HN 0.628 nan 8.190 nan 0.000 0.447 102 Y N -0.791 119.447 120.300 -0.102 0.000 2.128 102 Y HA -0.226 4.346 4.550 0.037 0.000 0.284 102 Y C 2.306 178.206 175.900 0.000 0.000 1.154 102 Y CA 1.052 59.077 58.100 -0.125 0.000 1.149 102 Y CB -1.294 37.193 38.460 0.045 0.000 0.976 102 Y HN 0.288 nan 8.280 nan 0.000 0.505 103 F N 0.656 120.711 119.950 0.175 0.000 2.269 103 F HA -0.201 4.348 4.527 0.037 0.000 0.301 103 F C 2.144 177.951 175.800 0.011 0.000 1.082 103 F CA 1.800 59.881 58.000 0.135 0.000 1.360 103 F CB -0.432 38.625 39.000 0.096 0.000 1.041 103 F HN -0.041 nan 8.300 nan 0.000 0.512 104 T N -0.683 113.832 114.554 -0.065 0.000 2.770 104 T HA -0.086 4.285 4.350 0.035 0.000 0.263 104 T C 1.945 176.488 174.700 -0.260 0.000 1.039 104 T CA 1.849 63.832 62.100 -0.195 0.000 1.142 104 T CB -0.402 68.294 68.868 -0.285 0.000 0.868 104 T HN 0.236 nan 8.240 nan 0.000 0.435 105 V N -1.722 117.997 119.914 -0.324 0.000 3.661 105 V HA 0.486 4.627 4.120 0.035 0.000 0.271 105 V C 0.396 176.384 176.094 -0.176 0.000 1.315 105 V CA -0.145 61.956 62.300 -0.333 0.000 1.072 105 V CB -0.463 30.967 31.823 -0.655 0.000 0.830 105 V HN 0.225 nan 8.190 nan 0.000 0.443 106 L N 0.922 122.054 121.223 -0.153 0.000 2.334 106 L HA 0.670 5.031 4.340 0.035 0.000 0.273 106 L C -0.153 176.752 176.870 0.058 0.000 1.013 106 L CA -0.482 54.306 54.840 -0.087 0.000 0.816 106 L CB 2.014 43.881 42.059 -0.321 0.000 1.278 106 L HN 0.143 nan 8.230 nan 0.000 0.431 107 E N 0.037 120.301 120.200 0.107 0.000 2.227 107 E HA 0.200 4.571 4.350 0.035 0.000 0.268 107 E C -0.633 176.131 176.600 0.273 0.000 0.990 107 E CA -0.812 55.682 56.400 0.157 0.000 0.856 107 E CB 1.320 31.072 29.700 0.087 0.000 1.159 107 E HN 0.459 nan 8.360 nan 0.000 0.401 108 H N 0.744 119.890 119.070 0.127 0.000 3.167 108 H HA -0.105 4.472 4.556 0.035 0.000 0.306 108 H C 0.888 176.249 175.328 0.055 0.000 0.965 108 H CA 1.965 58.030 56.048 0.029 0.000 1.408 108 H CB 0.217 29.972 29.762 -0.012 0.000 1.406 108 H HN 0.836 nan 8.280 nan 0.000 0.576 109 G N 4.484 113.020 108.800 -0.440 0.000 2.217 109 G HA2 -0.256 3.725 3.960 0.035 0.000 0.246 109 G HA3 -0.256 3.725 3.960 0.035 0.000 0.246 109 G C 0.083 174.936 174.900 -0.078 0.000 0.990 109 G CA 0.222 45.136 45.100 -0.310 0.000 0.627 109 G HN 0.689 nan 8.290 nan 0.000 0.522 110 D N 1.524 121.939 120.400 0.025 0.000 2.449 110 D HA 0.405 5.066 4.640 0.035 0.000 0.236 110 D C 0.862 177.109 176.300 -0.089 0.000 1.149 110 D CA 0.864 54.856 54.000 -0.012 0.000 0.878 110 D CB 0.664 41.455 40.800 -0.015 0.000 1.198 110 D HN 0.138 nan 8.370 nan 0.000 0.446 111 T N 1.369 115.853 114.554 -0.118 0.000 2.832 111 T HA 0.403 4.774 4.350 0.035 0.000 0.296 111 T C 0.037 174.551 174.700 -0.310 0.000 0.968 111 T CA -0.515 61.476 62.100 -0.182 0.000 1.107 111 T CB 0.757 69.571 68.868 -0.091 0.000 0.916 111 T HN -0.004 nan 8.240 nan 0.000 0.517 112 V N 4.101 123.685 119.914 -0.549 0.000 2.735 112 V HA 0.548 4.689 4.120 0.035 0.000 0.310 112 V C -0.738 175.027 176.094 -0.548 0.000 1.061 112 V CA -1.047 60.808 62.300 -0.742 0.000 0.913 112 V CB 2.012 32.903 31.823 -1.554 0.000 1.005 112 V HN 0.648 nan 8.190 nan 0.000 0.428 113 L N 3.574 124.663 121.223 -0.224 0.000 2.305 113 L HA 0.962 5.323 4.340 0.035 0.000 0.284 113 L C 0.195 177.169 176.870 0.174 0.000 1.013 113 L CA 0.433 55.286 54.840 0.022 0.000 0.819 113 L CB 0.957 43.103 42.059 0.143 0.000 1.227 113 L HN 0.820 nan 8.230 nan 0.000 0.417 114 G N 3.953 112.850 108.800 0.161 0.000 2.733 114 G HA2 0.437 4.418 3.960 0.035 0.000 0.288 114 G HA3 0.437 4.418 3.960 0.035 0.000 0.288 114 G C -1.219 173.329 174.900 -0.587 0.000 1.373 114 G CA -0.963 44.175 45.100 0.064 0.000 0.895 114 G HN 0.655 nan 8.290 nan 0.000 0.479 115 M N 1.666 120.856 119.600 -0.684 0.000 2.228 115 M HA 0.140 4.641 4.480 0.035 0.000 0.351 115 M C 0.621 176.624 176.300 -0.495 0.000 1.233 115 M CA -0.592 54.133 55.300 -0.959 0.000 1.129 115 M CB 0.372 32.766 32.600 -0.344 0.000 1.604 115 M HN 0.589 nan 8.290 nan 0.000 0.457 116 N N 3.873 122.255 118.700 -0.530 0.000 2.301 116 N HA -0.101 4.660 4.740 0.035 0.000 0.267 116 N C 0.489 175.829 175.510 -0.284 0.000 1.304 116 N CA 0.206 52.994 53.050 -0.436 0.000 0.851 116 N CB 0.531 38.558 38.487 -0.767 0.000 1.070 116 N HN 0.707 nan 8.380 nan 0.000 0.483 117 L N 3.374 124.459 121.223 -0.231 0.000 2.079 117 L HA -0.185 4.176 4.340 0.035 0.000 0.210 117 L C 2.313 179.103 176.870 -0.134 0.000 1.081 117 L CA 1.598 56.333 54.840 -0.175 0.000 0.752 117 L CB -0.700 41.244 42.059 -0.192 0.000 0.896 117 L HN 0.748 nan 8.230 nan 0.000 0.433 118 S N -2.910 112.710 115.700 -0.132 0.000 2.603 118 S HA -0.028 4.463 4.470 0.035 0.000 0.220 118 S C 1.406 176.058 174.600 0.086 0.000 0.967 118 S CA 0.167 58.338 58.200 -0.048 0.000 0.920 118 S CB -0.689 62.482 63.200 -0.048 0.000 0.773 118 S HN 0.591 nan 8.310 nan 0.000 0.529 119 H N -0.007 118.961 119.070 -0.170 0.000 2.652 119 H HA 0.373 4.949 4.556 0.035 0.000 0.274 119 H C 1.466 176.758 175.328 -0.061 0.000 1.021 119 H CA -0.013 55.953 56.048 -0.136 0.000 1.187 119 H CB 0.704 30.371 29.762 -0.158 0.000 1.505 119 H HN 0.606 nan 8.280 nan 0.000 0.530 120 G N 0.635 109.460 108.800 0.043 0.000 2.273 120 G HA2 -0.191 3.790 3.960 0.035 0.000 0.162 120 G HA3 -0.191 3.790 3.960 0.035 0.000 0.162 120 G C 0.685 175.594 174.900 0.015 0.000 1.006 120 G CA -0.341 44.779 45.100 0.034 0.000 0.704 120 G HN 0.532 nan 8.290 nan 0.000 0.487 121 G N -0.421 108.367 108.800 -0.019 0.000 2.636 121 G HA2 0.459 4.440 3.960 0.035 0.000 0.246 121 G HA3 0.459 4.440 3.960 0.035 0.000 0.246 121 G C -0.185 174.678 174.900 -0.062 0.000 1.216 121 G CA 0.072 45.186 45.100 0.022 0.000 0.854 121 G HN 0.441 nan 8.290 nan 0.000 0.572 122 H N 0.795 119.647 119.070 -0.364 0.000 2.488 122 H HA 0.140 4.717 4.556 0.035 0.000 0.347 122 H C 1.380 176.448 175.328 -0.434 0.000 1.174 122 H CA -0.872 54.856 56.048 -0.532 0.000 1.307 122 H CB 1.724 30.940 29.762 -0.909 0.000 1.517 122 H HN 0.308 nan 8.280 nan 0.000 0.554 123 L N 3.001 123.670 121.223 -0.922 0.000 2.051 123 L HA -0.230 4.131 4.340 0.035 0.000 0.214 123 L C 2.369 178.990 176.870 -0.415 0.000 1.076 123 L CA 2.578 57.047 54.840 -0.618 0.000 0.758 123 L CB -0.648 41.033 42.059 -0.629 0.000 0.890 123 L HN 0.841 nan 8.230 nan 0.000 0.433 124 T N -4.968 109.435 114.554 -0.252 0.000 3.194 124 T HA -0.035 4.336 4.350 0.035 0.000 0.251 124 T C 0.884 175.624 174.700 0.067 0.000 1.132 124 T CA 0.492 62.588 62.100 -0.007 0.000 1.028 124 T CB -0.926 68.135 68.868 0.322 0.000 0.976 124 T HN 0.605 nan 8.240 nan 0.000 0.535 125 H N 0.482 119.434 119.070 -0.198 0.000 2.550 125 H HA 0.493 5.070 4.556 0.035 0.000 0.304 125 H C 1.445 176.165 175.328 -1.015 0.000 1.086 125 H CA -0.445 55.411 56.048 -0.319 0.000 1.089 125 H CB 0.109 29.844 29.762 -0.045 0.000 1.528 125 H HN 0.519 nan 8.280 nan 0.000 0.539 126 G N 0.876 108.914 108.800 -1.269 0.000 2.164 126 G HA2 -0.284 3.697 3.960 0.035 0.000 0.154 126 G HA3 -0.284 3.697 3.960 0.035 0.000 0.154 126 G C 0.257 174.823 174.900 -0.557 0.000 1.014 126 G CA -0.024 44.237 45.100 -1.399 0.000 0.683 126 G HN 0.393 nan 8.290 nan 0.000 0.500 127 S N 1.438 116.884 115.700 -0.424 0.000 2.546 127 S HA 0.376 4.867 4.470 0.035 0.000 0.290 127 S C 0.027 174.506 174.600 -0.200 0.000 1.290 127 S CA 0.113 58.154 58.200 -0.264 0.000 1.069 127 S CB 1.097 64.156 63.200 -0.235 0.000 0.846 127 S HN 0.190 nan 8.310 nan 0.000 0.495 128 P HA -0.010 nan 4.420 nan 0.000 0.234 128 P C 0.981 178.250 177.300 -0.053 0.000 1.167 128 P CA 0.678 63.731 63.100 -0.078 0.000 0.763 128 P CB -0.300 31.370 31.700 -0.051 0.000 0.835 129 V N -4.501 115.379 119.914 -0.057 0.000 3.578 129 V HA 0.272 4.413 4.120 0.035 0.000 0.290 129 V C 0.742 176.825 176.094 -0.019 0.000 1.376 129 V CA -0.401 61.884 62.300 -0.024 0.000 1.083 129 V CB -0.878 30.942 31.823 -0.005 0.000 0.911 129 V HN 0.011 nan 8.190 nan 0.000 0.433 130 N N 0.622 119.284 118.700 -0.064 0.000 2.443 130 N HA 0.231 4.992 4.740 0.035 0.000 0.293 130 N C 1.002 176.485 175.510 -0.044 0.000 1.159 130 N CA -0.115 52.907 53.050 -0.046 0.000 0.904 130 N CB 2.114 40.507 38.487 -0.156 0.000 1.214 130 N HN 0.220 nan 8.380 nan 0.000 0.513 131 F N 2.193 122.162 119.950 0.032 0.000 2.192 131 F HA -0.180 4.368 4.527 0.035 0.000 0.301 131 F C 2.310 178.163 175.800 0.089 0.000 1.079 131 F CA 1.498 59.532 58.000 0.057 0.000 1.303 131 F CB -1.002 38.052 39.000 0.090 0.000 1.024 131 F HN 0.456 nan 8.300 nan 0.000 0.494 132 S N 0.472 115.517 115.700 -1.092 0.000 2.359 132 S HA -0.085 4.406 4.470 0.035 0.000 0.224 132 S C 2.280 176.769 174.600 -0.185 0.000 1.035 132 S CA 1.072 58.880 58.200 -0.653 0.000 1.018 132 S CB -1.688 61.057 63.200 -0.757 0.000 0.876 132 S HN 0.571 nan 8.310 nan 0.000 0.448 133 G N 0.314 108.947 108.800 -0.279 0.000 2.511 133 G HA2 0.112 4.093 3.960 0.035 0.000 0.217 133 G HA3 0.112 4.093 3.960 0.035 0.000 0.217 133 G C 1.305 176.185 174.900 -0.032 0.000 1.133 133 G CA 0.637 45.670 45.100 -0.112 0.000 0.792 133 G HN 0.481 nan 8.290 nan 0.000 0.539 134 V N 0.029 119.913 119.914 -0.050 0.000 2.599 134 V HA -0.055 4.087 4.120 0.035 0.000 0.245 134 V C 2.528 178.595 176.094 -0.045 0.000 1.046 134 V CA 1.892 64.182 62.300 -0.017 0.000 1.065 134 V CB 0.408 32.244 31.823 0.022 0.000 0.703 134 V HN 0.431 nan 8.190 nan 0.000 0.464 135 Q N -0.732 118.988 119.800 -0.133 0.000 2.250 135 Q HA 0.058 4.419 4.340 0.035 0.000 0.200 135 Q C -0.106 175.484 176.000 -0.683 0.000 0.941 135 Q CA 1.017 56.599 55.803 -0.368 0.000 0.872 135 Q CB 0.218 28.637 28.738 -0.532 0.000 0.965 135 Q HN 0.634 nan 8.270 nan 0.000 0.480 136 Y N -0.845 119.445 120.300 -0.017 0.000 2.602 136 Y HA 0.409 4.980 4.550 0.034 0.000 0.342 136 Y C -0.636 175.231 175.900 -0.055 0.000 1.029 136 Y CA -1.894 56.147 58.100 -0.097 0.000 1.080 136 Y CB 0.877 39.243 38.460 -0.157 0.000 1.284 136 Y HN -0.156 nan 8.280 nan 0.000 0.485 137 N N 1.283 119.991 118.700 0.013 0.000 2.602 137 N HA 0.240 5.001 4.740 0.035 0.000 0.238 137 N C -1.774 173.679 175.510 -0.095 0.000 1.084 137 N CA -0.111 52.921 53.050 -0.031 0.000 0.952 137 N CB -0.262 38.184 38.487 -0.067 0.000 1.244 137 N HN 0.412 nan 8.380 nan 0.000 0.512 138 F N 2.469 122.355 119.950 -0.107 0.000 2.427 138 F HA 0.255 4.803 4.527 0.035 0.000 0.352 138 F C 0.708 176.405 175.800 -0.170 0.000 1.100 138 F CA -0.446 57.473 58.000 -0.135 0.000 1.191 138 F CB 0.852 39.772 39.000 -0.134 0.000 1.128 138 F HN 0.131 nan 8.300 nan 0.000 0.533 139 V N 0.813 120.677 119.914 -0.083 0.000 2.919 139 V HA 0.977 5.118 4.120 0.035 0.000 0.316 139 V C -0.524 175.529 176.094 -0.069 0.000 1.077 139 V CA -1.139 61.051 62.300 -0.182 0.000 0.977 139 V CB 1.370 32.880 31.823 -0.521 0.000 1.039 139 V HN 0.882 nan 8.190 nan 0.000 0.441 140 A N 2.369 125.132 122.820 -0.096 0.000 2.365 140 A HA 0.918 5.259 4.320 0.035 0.000 0.318 140 A C -0.963 176.577 177.584 -0.073 0.000 1.091 140 A CA -0.724 51.224 52.037 -0.148 0.000 0.763 140 A CB 1.386 20.257 19.000 -0.215 0.000 1.248 140 A HN 1.495 nan 8.150 nan 0.000 0.442 141 Y N 0.056 120.343 120.300 -0.022 0.000 2.496 141 Y HA 0.846 5.417 4.550 0.035 0.000 0.331 141 Y C 0.454 176.317 175.900 -0.062 0.000 1.140 141 Y CA -0.908 57.178 58.100 -0.023 0.000 1.166 141 Y CB 0.966 39.423 38.460 -0.005 0.000 1.249 141 Y HN 0.788 nan 8.280 nan 0.000 0.479 142 G N 0.248 109.165 108.800 0.194 0.000 2.685 142 G HA2 0.584 4.565 3.960 0.035 0.000 0.298 142 G HA3 0.584 4.565 3.960 0.035 0.000 0.298 142 G C -1.057 174.052 174.900 0.348 0.000 1.277 142 G CA -0.727 44.511 45.100 0.231 0.000 0.986 142 G HN 1.094 nan 8.290 nan 0.000 0.487 143 V N -1.670 118.530 119.914 0.476 0.000 2.863 143 V HA 0.491 4.632 4.120 0.035 0.000 0.307 143 V C 0.247 176.534 176.094 0.323 0.000 1.061 143 V CA -1.111 61.359 62.300 0.284 0.000 1.024 143 V CB 1.731 33.700 31.823 0.244 0.000 1.049 143 V HN 0.697 nan 8.190 nan 0.000 0.471 144 D N 3.874 124.408 120.400 0.223 0.000 2.455 144 D HA 0.115 4.776 4.640 0.035 0.000 0.241 144 D C -1.579 174.813 176.300 0.152 0.000 1.138 144 D CA -1.093 52.998 54.000 0.152 0.000 0.877 144 D CB 1.986 42.830 40.800 0.073 0.000 1.187 144 D HN 0.504 nan 8.370 nan 0.000 0.451 145 P HA -0.073 nan 4.420 nan 0.000 0.226 145 P C 0.767 177.987 177.300 -0.133 0.000 1.153 145 P CA 0.938 63.918 63.100 -0.201 0.000 0.777 145 P CB 0.518 31.864 31.700 -0.590 0.000 0.794 146 E N -0.250 119.833 120.200 -0.195 0.000 2.110 146 E HA -0.053 4.319 4.350 0.035 0.000 0.193 146 E C 1.951 178.245 176.600 -0.510 0.000 0.950 146 E CA 1.300 57.533 56.400 -0.279 0.000 0.840 146 E CB -0.376 29.232 29.700 -0.153 0.000 0.809 146 E HN 0.148 nan 8.360 nan 0.000 0.465 147 T N -2.838 111.523 114.554 -0.321 0.000 3.067 147 T HA -0.007 4.364 4.350 0.035 0.000 0.257 147 T C 0.178 174.769 174.700 -0.181 0.000 1.105 147 T CA 0.880 62.841 62.100 -0.232 0.000 1.104 147 T CB -0.438 68.397 68.868 -0.056 0.000 0.925 147 T HN 0.442 nan 8.240 nan 0.000 0.498 148 H N -0.824 118.301 119.070 0.093 0.000 3.047 148 H HA -0.105 4.472 4.556 0.035 0.000 0.263 148 H C -0.416 175.047 175.328 0.225 0.000 1.168 148 H CA 0.132 56.257 56.048 0.128 0.000 1.152 148 H CB -2.431 27.381 29.762 0.084 0.000 1.278 148 H HN 0.349 nan 8.280 nan 0.000 0.339 149 V N 1.368 121.449 119.914 0.278 0.000 2.567 149 V HA 0.146 4.287 4.120 0.035 0.000 0.289 149 V C 1.337 177.594 176.094 0.271 0.000 1.049 149 V CA -0.537 61.977 62.300 0.356 0.000 0.969 149 V CB 1.453 33.422 31.823 0.244 0.000 0.995 149 V HN 0.200 nan 8.190 nan 0.000 0.471 150 I N 3.492 124.187 120.570 0.209 0.000 2.906 150 I HA -0.077 4.115 4.170 0.035 0.000 0.301 150 I C 0.694 176.681 176.117 -0.216 0.000 1.221 150 I CA 0.634 61.851 61.300 -0.138 0.000 1.435 150 I CB 0.064 37.769 38.000 -0.492 0.000 1.345 150 I HN 0.644 nan 8.210 nan 0.000 0.558 151 D N 6.934 127.254 120.400 -0.133 0.000 2.393 151 D HA 0.042 4.703 4.640 0.035 0.000 0.232 151 D C 0.553 176.714 176.300 -0.231 0.000 1.192 151 D CA -0.038 53.919 54.000 -0.073 0.000 0.882 151 D CB 0.462 41.286 40.800 0.040 0.000 1.038 151 D HN 0.333 nan 8.370 nan 0.000 0.499 152 Y N 1.626 121.851 120.300 -0.125 0.000 2.352 152 Y HA -0.107 4.464 4.550 0.035 0.000 0.292 152 Y C 1.992 177.780 175.900 -0.186 0.000 1.136 152 Y CA 0.658 58.609 58.100 -0.249 0.000 1.227 152 Y CB 0.223 38.526 38.460 -0.261 0.000 0.991 152 Y HN 0.397 nan 8.280 nan 0.000 0.545 153 D N -0.173 120.237 120.400 0.017 0.000 2.178 153 D HA -0.169 4.492 4.640 0.035 0.000 0.202 153 D C 1.552 177.845 176.300 -0.013 0.000 0.974 153 D CA 1.438 55.438 54.000 -0.001 0.000 0.841 153 D CB -0.224 40.584 40.800 0.014 0.000 0.953 153 D HN 0.401 nan 8.370 nan 0.000 0.478 154 D N 0.440 120.833 120.400 -0.013 0.000 2.117 154 D HA -0.118 4.543 4.640 0.035 0.000 0.198 154 D C 2.153 178.453 176.300 -0.001 0.000 0.982 154 D CA 0.563 54.575 54.000 0.020 0.000 0.828 154 D CB 0.129 40.970 40.800 0.068 0.000 0.967 154 D HN -0.102 nan 8.370 nan 0.000 0.464 155 V N 0.580 120.413 119.914 -0.135 0.000 2.282 155 V HA -0.269 3.872 4.120 0.035 0.000 0.249 155 V C 2.638 178.666 176.094 -0.109 0.000 1.057 155 V CA 2.194 64.346 62.300 -0.246 0.000 1.032 155 V CB -0.641 30.767 31.823 -0.692 0.000 0.645 155 V HN 0.232 nan 8.190 nan 0.000 0.447 156 R N -0.114 120.325 120.500 -0.102 0.000 2.081 156 R HA -0.223 4.139 4.340 0.035 0.000 0.235 156 R C 2.427 178.721 176.300 -0.010 0.000 1.131 156 R CA 2.081 58.151 56.100 -0.049 0.000 0.960 156 R CB -0.272 30.001 30.300 -0.044 0.000 0.856 156 R HN 0.703 nan 8.270 nan 0.000 0.436 157 E N 0.166 120.367 120.200 0.002 0.000 2.072 157 E HA -0.189 4.182 4.350 0.035 0.000 0.191 157 E C 1.570 178.190 176.600 0.035 0.000 0.985 157 E CA 1.039 57.446 56.400 0.012 0.000 0.801 157 E CB 0.195 29.905 29.700 0.017 0.000 0.750 157 E HN 0.146 nan 8.360 nan 0.000 0.452 158 K N 0.362 120.816 120.400 0.089 0.000 2.057 158 K HA -0.129 4.212 4.320 0.035 0.000 0.207 158 K C 2.112 178.825 176.600 0.188 0.000 1.049 158 K CA 1.119 57.528 56.287 0.203 0.000 0.931 158 K CB -0.498 32.144 32.500 0.237 0.000 0.714 158 K HN 0.202 nan 8.250 nan 0.000 0.440 159 A N 1.686 124.571 122.820 0.109 0.000 1.883 159 A HA -0.186 4.155 4.320 0.035 0.000 0.217 159 A C 2.248 179.861 177.584 0.049 0.000 1.186 159 A CA 1.542 53.628 52.037 0.082 0.000 0.624 159 A CB -0.412 18.617 19.000 0.049 0.000 0.822 159 A HN 0.274 nan 8.150 nan 0.000 0.444 160 R N -1.348 119.163 120.500 0.019 0.000 2.115 160 R HA -0.015 4.346 4.340 0.035 0.000 0.226 160 R C 2.104 178.382 176.300 -0.037 0.000 1.100 160 R CA 1.226 57.322 56.100 -0.007 0.000 0.980 160 R CB -0.405 29.887 30.300 -0.014 0.000 0.875 160 R HN 0.505 nan 8.270 nan 0.000 0.445 161 L N -0.035 121.141 121.223 -0.078 0.000 2.044 161 L HA -0.096 4.265 4.340 0.035 0.000 0.205 161 L C 1.795 178.517 176.870 -0.247 0.000 1.075 161 L CA 1.875 56.592 54.840 -0.206 0.000 0.747 161 L CB -0.284 41.569 42.059 -0.344 0.000 0.903 161 L HN 0.179 nan 8.230 nan 0.000 0.435 162 H N 0.003 119.074 119.070 0.001 0.000 2.562 162 H HA 0.237 4.814 4.556 0.035 0.000 0.267 162 H C 0.027 175.345 175.328 -0.016 0.000 0.959 162 H CA 0.137 56.180 56.048 -0.007 0.000 1.204 162 H CB 0.283 30.041 29.762 -0.007 0.000 1.430 162 H HN 0.157 nan 8.280 nan 0.000 0.545 163 R N 0.452 120.999 120.500 0.079 0.000 3.205 163 R HA -0.101 4.261 4.340 0.035 0.000 0.249 163 R C -2.620 173.697 176.300 0.027 0.000 0.937 163 R CA -0.025 56.097 56.100 0.037 0.000 0.641 163 R CB -2.467 27.842 30.300 0.015 0.000 1.114 163 R HN 0.439 nan 8.270 nan 0.000 0.451 164 P HA 0.067 nan 4.420 nan 0.000 0.272 164 P C 0.642 177.930 177.300 -0.020 0.000 1.223 164 P CA -0.232 62.855 63.100 -0.022 0.000 0.784 164 P CB 0.863 32.546 31.700 -0.028 0.000 0.923 165 K N 0.831 121.206 120.400 -0.042 0.000 2.228 165 K HA 0.014 4.355 4.320 0.035 0.000 0.202 165 K C 0.314 176.950 176.600 0.060 0.000 1.051 165 K CA 0.565 56.854 56.287 0.004 0.000 0.960 165 K CB -0.007 32.492 32.500 -0.002 0.000 0.743 165 K HN 0.318 nan 8.250 nan 0.000 0.458 166 L N 0.942 122.161 121.223 -0.007 0.000 2.455 166 L HA 0.459 4.820 4.340 0.035 0.000 0.264 166 L C -1.582 175.295 176.870 0.012 0.000 0.968 166 L CA -0.615 54.249 54.840 0.040 0.000 0.827 166 L CB 1.905 43.936 42.059 -0.047 0.000 1.317 166 L HN -0.073 nan 8.230 nan 0.000 0.407 167 I N 4.989 125.626 120.570 0.111 0.000 2.404 167 I HA 0.520 4.711 4.170 0.035 0.000 0.293 167 I C -0.742 175.464 176.117 0.149 0.000 0.992 167 I CA -0.996 60.396 61.300 0.154 0.000 1.149 167 I CB 1.962 40.102 38.000 0.233 0.000 1.315 167 I HN 0.265 nan 8.210 nan 0.000 0.446 168 V N 5.384 125.382 119.914 0.139 0.000 2.435 168 V HA 0.731 4.872 4.120 0.035 0.000 0.290 168 V C 0.234 176.303 176.094 -0.042 0.000 1.030 168 V CA -0.431 61.885 62.300 0.026 0.000 0.881 168 V CB 1.451 33.253 31.823 -0.036 0.000 0.983 168 V HN 0.854 nan 8.190 nan 0.000 0.445 169 A N 3.841 126.515 122.820 -0.245 0.000 2.354 169 A HA 1.070 5.411 4.320 0.035 0.000 0.321 169 A C -0.033 177.462 177.584 -0.148 0.000 1.125 169 A CA -0.052 51.716 52.037 -0.448 0.000 0.799 169 A CB 1.654 19.987 19.000 -1.112 0.000 1.293 169 A HN 2.515 nan 8.150 nan 0.000 0.452 170 A N -1.154 121.660 122.820 -0.010 0.000 2.435 170 A HA 0.571 4.912 4.320 0.035 0.000 0.686 170 A C -0.335 177.380 177.584 0.219 0.000 0.139 170 A CA -0.027 52.096 52.037 0.142 0.000 0.029 170 A CB -1.478 17.602 19.000 0.132 0.000 3.972 170 A HN 2.975 nan 8.150 nan 0.000 0.548 171 A N -0.550 122.405 122.820 0.226 0.000 2.612 171 A HA 0.946 5.287 4.320 0.035 0.000 0.293 171 A C 0.603 178.235 177.584 0.080 0.000 1.075 171 A CA 0.707 52.850 52.037 0.176 0.000 0.680 171 A CB 0.543 19.640 19.000 0.161 0.000 1.279 171 A HN 2.457 nan 8.150 nan 0.000 0.411 172 S N -0.558 115.138 115.700 -0.007 0.000 2.511 172 S HA 0.489 4.980 4.470 0.035 0.000 0.214 172 S C 0.714 175.072 174.600 -0.404 0.000 0.997 172 S CA 0.769 58.836 58.200 -0.222 0.000 0.908 172 S CB 0.522 63.768 63.200 0.076 0.000 0.803 172 S HN 2.148 nan 8.310 nan 0.000 0.504 173 A N 0.524 123.253 122.820 -0.152 0.000 3.292 173 A HA 0.534 4.875 4.320 0.035 0.000 0.231 173 A C -0.962 176.643 177.584 0.034 0.000 0.952 173 A CA -0.422 51.548 52.037 -0.113 0.000 1.044 173 A CB -0.005 18.945 19.000 -0.082 0.000 1.236 173 A HN 0.423 nan 8.150 nan 0.000 0.525 174 Y N 1.929 122.177 120.300 -0.087 0.000 2.345 174 Y HA 0.546 5.116 4.550 0.034 0.000 0.331 174 Y C -2.254 173.646 175.900 0.000 0.000 0.959 174 Y CA -2.337 55.759 58.100 -0.006 0.000 1.204 174 Y CB 2.212 40.709 38.460 0.061 0.000 1.135 174 Y HN 0.264 nan 8.280 nan 0.000 0.477 175 P HA 0.115 nan 4.420 nan 0.000 0.253 175 P C -0.270 176.823 177.300 -0.345 0.000 1.260 175 P CA 0.534 63.459 63.100 -0.292 0.000 0.800 175 P CB 0.502 32.081 31.700 -0.203 0.000 1.162 176 R N -0.157 119.929 120.500 -0.690 0.000 2.892 176 R HA 0.494 4.856 4.340 0.035 0.000 0.265 176 R C 0.397 176.628 176.300 -0.116 0.000 1.025 176 R CA -1.487 54.368 56.100 -0.408 0.000 0.982 176 R CB 0.746 30.801 30.300 -0.409 0.000 1.185 176 R HN 0.007 nan 8.270 nan 0.000 0.484 177 I N 2.122 122.695 120.570 0.004 0.000 2.648 177 I HA 0.025 4.216 4.170 0.035 0.000 0.284 177 I C 0.567 176.780 176.117 0.160 0.000 1.153 177 I CA 0.397 61.705 61.300 0.013 0.000 1.426 177 I CB 0.335 38.185 38.000 -0.250 0.000 1.381 177 I HN 0.235 nan 8.210 nan 0.000 0.571 178 I N 5.590 126.263 120.570 0.172 0.000 2.396 178 I HA 0.090 4.281 4.170 0.035 0.000 0.292 178 I C 0.227 176.118 176.117 -0.377 0.000 0.999 178 I CA -0.260 61.067 61.300 0.045 0.000 1.310 178 I CB 0.930 38.896 38.000 -0.056 0.000 1.404 178 I HN 0.495 nan 8.210 nan 0.000 0.496 179 D N 6.441 126.809 120.400 -0.053 0.000 2.468 179 D HA 0.144 4.805 4.640 0.035 0.000 0.218 179 D C 0.753 177.012 176.300 -0.068 0.000 1.155 179 D CA -0.076 53.787 54.000 -0.228 0.000 0.924 179 D CB 0.309 40.841 40.800 -0.447 0.000 1.029 179 D HN 0.345 nan 8.370 nan 0.000 0.515 180 F N 1.752 121.728 119.950 0.043 0.000 2.234 180 F HA -0.111 4.437 4.527 0.035 0.000 0.299 180 F C 2.512 178.139 175.800 -0.290 0.000 1.087 180 F CA 0.569 58.571 58.000 0.003 0.000 1.340 180 F CB -0.045 38.958 39.000 0.005 0.000 1.031 180 F HN 0.428 nan 8.300 nan 0.000 0.500 181 A N 0.678 123.155 122.820 -0.572 0.000 1.883 181 A HA -0.217 4.124 4.320 0.035 0.000 0.217 181 A C 2.199 179.665 177.584 -0.196 0.000 1.186 181 A CA 1.700 53.350 52.037 -0.646 0.000 0.624 181 A CB -0.571 18.087 19.000 -0.568 0.000 0.822 181 A HN 0.307 nan 8.150 nan 0.000 0.444 182 K N -1.543 118.736 120.400 -0.203 0.000 2.057 182 K HA -0.084 4.257 4.320 0.035 0.000 0.206 182 K C 1.692 178.244 176.600 -0.079 0.000 1.050 182 K CA 1.447 57.614 56.287 -0.201 0.000 0.935 182 K CB -0.358 31.854 32.500 -0.481 0.000 0.715 182 K HN 0.459 nan 8.250 nan 0.000 0.439 183 F N 1.293 121.272 119.950 0.048 0.000 2.095 183 F HA -0.217 4.332 4.527 0.036 0.000 0.298 183 F C 2.642 178.489 175.800 0.078 0.000 1.104 183 F CA 1.387 59.440 58.000 0.090 0.000 1.232 183 F CB -0.215 38.879 39.000 0.156 0.000 0.987 183 F HN -0.056 nan 8.300 nan 0.000 0.475 184 R N 0.855 121.512 120.500 0.260 0.000 2.092 184 R HA -0.148 4.213 4.340 0.035 0.000 0.231 184 R C 2.032 178.412 176.300 0.133 0.000 1.119 184 R CA 1.713 57.935 56.100 0.204 0.000 0.970 184 R CB -0.782 29.668 30.300 0.249 0.000 0.864 184 R HN 0.404 nan 8.270 nan 0.000 0.440 185 E N -0.196 120.053 120.200 0.082 0.000 2.058 185 E HA -0.195 4.176 4.350 0.035 0.000 0.194 185 E C 1.871 178.490 176.600 0.031 0.000 0.997 185 E CA 1.792 58.216 56.400 0.041 0.000 0.801 185 E CB -0.148 29.550 29.700 -0.004 0.000 0.746 185 E HN 0.417 nan 8.360 nan 0.000 0.450 186 I N 0.713 121.295 120.570 0.020 0.000 2.202 186 I HA -0.250 3.941 4.170 0.035 0.000 0.242 186 I C 2.588 178.735 176.117 0.049 0.000 1.091 186 I CA 0.930 62.235 61.300 0.009 0.000 1.368 186 I CB -0.353 37.619 38.000 -0.046 0.000 1.058 186 I HN 0.167 nan 8.210 nan 0.000 0.410 187 A N 0.709 123.589 122.820 0.100 0.000 1.892 187 A HA -0.284 4.057 4.320 0.035 0.000 0.218 187 A C 1.961 179.592 177.584 0.079 0.000 1.188 187 A CA 2.365 54.473 52.037 0.118 0.000 0.631 187 A CB -0.729 18.387 19.000 0.194 0.000 0.822 187 A HN 0.355 nan 8.150 nan 0.000 0.447 188 D N -0.863 119.586 120.400 0.082 0.000 2.144 188 D HA -0.154 4.507 4.640 0.035 0.000 0.199 188 D C 1.887 178.203 176.300 0.027 0.000 0.984 188 D CA 1.449 55.482 54.000 0.056 0.000 0.834 188 D CB -0.371 40.465 40.800 0.060 0.000 0.955 188 D HN 0.750 nan 8.370 nan 0.000 0.465 189 E N 0.323 120.538 120.200 0.024 0.000 2.110 189 E HA -0.145 4.226 4.350 0.035 0.000 0.193 189 E C 1.675 178.278 176.600 0.005 0.000 0.988 189 E CA 1.186 57.592 56.400 0.010 0.000 0.804 189 E CB 0.282 29.985 29.700 0.005 0.000 0.745 189 E HN 0.242 nan 8.360 nan 0.000 0.458 190 V N -3.358 116.561 119.914 0.009 0.000 3.578 190 V HA 0.435 4.576 4.120 0.035 0.000 0.290 190 V C 1.015 177.102 176.094 -0.012 0.000 1.376 190 V CA 0.334 62.635 62.300 0.002 0.000 1.083 190 V CB 0.032 31.863 31.823 0.012 0.000 0.911 190 V HN 0.261 nan 8.190 nan 0.000 0.433 191 G N 0.518 109.305 108.800 -0.021 0.000 2.273 191 G HA2 -0.031 3.950 3.960 0.035 0.000 0.280 191 G HA3 -0.031 3.950 3.960 0.035 0.000 0.280 191 G C 0.232 175.065 174.900 -0.111 0.000 1.047 191 G CA 0.436 45.497 45.100 -0.064 0.000 0.869 191 G HN 1.667 nan 8.290 nan 0.000 0.502 192 A N -0.620 122.161 122.820 -0.064 0.000 2.312 192 A HA 0.810 5.151 4.320 0.035 0.000 0.328 192 A C 0.097 177.630 177.584 -0.085 0.000 1.158 192 A CA -0.785 51.218 52.037 -0.056 0.000 0.821 192 A CB 0.795 19.818 19.000 0.037 0.000 1.170 192 A HN 0.530 nan 8.150 nan 0.000 0.490 193 Y N 0.154 120.428 120.300 -0.043 0.000 2.457 193 Y HA 0.320 4.891 4.550 0.036 0.000 0.341 193 Y C 0.334 176.344 175.900 0.183 0.000 1.240 193 Y CA 0.454 58.499 58.100 -0.092 0.000 1.437 193 Y CB 0.577 38.995 38.460 -0.071 0.000 1.328 193 Y HN 0.540 nan 8.280 nan 0.000 0.588 194 L N 4.911 126.497 121.223 0.604 0.000 2.305 194 L HA 0.498 4.859 4.340 0.035 0.000 0.284 194 L C -0.797 176.251 176.870 0.298 0.000 1.013 194 L CA -0.841 54.215 54.840 0.361 0.000 0.819 194 L CB 1.085 43.304 42.059 0.267 0.000 1.227 194 L HN 0.726 nan 8.230 nan 0.000 0.417 195 M N 5.651 125.380 119.600 0.215 0.000 2.294 195 M HA 0.617 5.118 4.480 0.035 0.000 0.335 195 M C -1.686 174.618 176.300 0.007 0.000 1.079 195 M CA -0.619 54.775 55.300 0.156 0.000 0.982 195 M CB 1.574 34.267 32.600 0.155 0.000 1.651 195 M HN 0.408 nan 8.290 nan 0.000 0.437 196 V N 4.183 124.059 119.914 -0.064 0.000 2.409 196 V HA 0.271 4.412 4.120 0.035 0.000 0.291 196 V C -0.703 175.318 176.094 -0.122 0.000 1.020 196 V CA -0.623 61.586 62.300 -0.152 0.000 0.848 196 V CB 1.592 33.197 31.823 -0.362 0.000 0.990 196 V HN 0.772 nan 8.190 nan 0.000 0.430 197 D N 5.695 126.051 120.400 -0.073 0.000 2.441 197 D HA 0.242 4.903 4.640 0.035 0.000 0.221 197 D C 0.791 177.090 176.300 -0.002 0.000 1.156 197 D CA -0.442 53.547 54.000 -0.018 0.000 0.896 197 D CB 1.101 41.973 40.800 0.121 0.000 1.028 197 D HN 0.608 nan 8.370 nan 0.000 0.509 198 M N 1.691 121.245 119.600 -0.076 0.000 2.530 198 M HA 0.365 4.866 4.480 0.035 0.000 0.231 198 M C 1.404 177.667 176.300 -0.063 0.000 1.180 198 M CA -0.382 54.880 55.300 -0.063 0.000 0.985 198 M CB 0.661 33.172 32.600 -0.147 0.000 1.623 198 M HN 0.132 nan 8.290 nan 0.000 0.475 199 A N 1.278 124.058 122.820 -0.068 0.000 1.896 199 A HA -0.251 4.090 4.320 0.035 0.000 0.220 199 A C 2.113 179.620 177.584 -0.129 0.000 1.206 199 A CA 2.211 54.170 52.037 -0.130 0.000 0.647 199 A CB -1.418 17.479 19.000 -0.172 0.000 0.828 199 A HN 0.759 nan 8.150 nan 0.000 0.455 200 H N -0.526 118.501 119.070 -0.072 0.000 2.389 200 H HA -0.040 4.538 4.556 0.038 0.000 0.299 200 H C 1.871 177.071 175.328 -0.213 0.000 1.081 200 H CA 1.795 57.814 56.048 -0.048 0.000 1.345 200 H CB -0.020 29.837 29.762 0.157 0.000 1.393 200 H HN 0.730 nan 8.280 nan 0.000 0.520 201 I N -2.685 117.871 120.570 -0.023 0.000 3.976 201 I HA 0.346 4.537 4.170 0.035 0.000 0.337 201 I C 2.178 178.282 176.117 -0.023 0.000 1.359 201 I CA 0.187 61.434 61.300 -0.089 0.000 1.098 201 I CB 0.218 38.135 38.000 -0.137 0.000 1.027 201 I HN -0.092 nan 8.210 nan 0.000 0.394 202 A N 2.161 124.977 122.820 -0.008 0.000 1.940 202 A HA -0.049 4.292 4.320 0.035 0.000 0.219 202 A C 2.344 180.101 177.584 0.289 0.000 1.176 202 A CA 1.968 54.065 52.037 0.098 0.000 0.631 202 A CB -1.377 17.627 19.000 0.007 0.000 0.814 202 A HN 0.539 nan 8.150 nan 0.000 0.446 203 G N -0.152 108.790 108.800 0.235 0.000 2.418 203 G HA2 -0.138 3.843 3.960 0.035 0.000 0.217 203 G HA3 -0.138 3.843 3.960 0.035 0.000 0.217 203 G C 1.531 176.637 174.900 0.343 0.000 1.158 203 G CA 1.028 46.375 45.100 0.411 0.000 0.771 203 G HN 0.458 nan 8.290 nan 0.000 0.545 204 L N 0.255 121.585 121.223 0.179 0.000 2.056 204 L HA -0.062 4.299 4.340 0.035 0.000 0.207 204 L C 2.957 179.963 176.870 0.227 0.000 1.078 204 L CA 0.400 55.334 54.840 0.157 0.000 0.749 204 L CB -0.798 41.341 42.059 0.133 0.000 0.901 204 L HN 0.056 nan 8.230 nan 0.000 0.433 205 V N 0.668 120.743 119.914 0.267 0.000 2.287 205 V HA -0.335 3.806 4.120 0.035 0.000 0.248 205 V C 2.859 179.113 176.094 0.266 0.000 1.053 205 V CA 2.005 64.500 62.300 0.326 0.000 1.027 205 V CB -0.971 31.075 31.823 0.371 0.000 0.646 205 V HN 0.503 nan 8.190 nan 0.000 0.447 206 A N -0.270 122.690 122.820 0.232 0.000 1.978 206 A HA -0.058 4.283 4.320 0.035 0.000 0.220 206 A C 2.187 179.808 177.584 0.062 0.000 1.170 206 A CA 1.931 53.920 52.037 -0.079 0.000 0.636 206 A CB -0.548 18.320 19.000 -0.220 0.000 0.810 206 A HN 0.635 nan 8.150 nan 0.000 0.448 207 A N -1.781 121.154 122.820 0.192 0.000 2.251 207 A HA 0.432 4.773 4.320 0.035 0.000 0.209 207 A C 1.668 179.317 177.584 0.108 0.000 1.187 207 A CA 1.054 53.190 52.037 0.165 0.000 0.823 207 A CB -0.938 18.147 19.000 0.143 0.000 0.846 207 A HN 1.875 nan 8.150 nan 0.000 0.486 208 G N -0.801 108.070 108.800 0.119 0.000 2.198 208 G HA2 -0.241 3.741 3.960 0.035 0.000 0.260 208 G HA3 -0.241 3.741 3.960 0.035 0.000 0.260 208 G C 0.492 175.458 174.900 0.110 0.000 1.025 208 G CA 0.586 45.753 45.100 0.111 0.000 0.769 208 G HN 0.546 nan 8.290 nan 0.000 0.507 209 L N -0.636 120.667 121.223 0.134 0.000 2.693 209 L HA 0.372 4.733 4.340 0.035 0.000 0.235 209 L C 0.884 177.858 176.870 0.174 0.000 1.127 209 L CA -0.217 54.693 54.840 0.116 0.000 0.914 209 L CB 0.311 42.419 42.059 0.081 0.000 1.193 209 L HN 0.424 nan 8.230 nan 0.000 0.502 210 H N 0.486 119.631 119.070 0.125 0.000 2.894 210 H HA 0.359 4.937 4.556 0.036 0.000 0.367 210 H C -2.718 172.729 175.328 0.199 0.000 1.144 210 H CA -1.841 54.298 56.048 0.152 0.000 1.180 210 H CB 2.768 32.641 29.762 0.186 0.000 1.758 210 H HN -0.257 nan 8.280 nan 0.000 0.541 211 P HA -0.072 nan 4.420 nan 0.000 0.264 211 P C -0.194 177.472 177.300 0.610 0.000 1.183 211 P CA 0.230 63.515 63.100 0.309 0.000 0.763 211 P CB 0.457 32.253 31.700 0.161 0.000 0.807 212 N N 4.308 123.271 118.700 0.438 0.000 2.430 212 N HA 0.089 4.850 4.740 0.035 0.000 0.265 212 N C -1.500 174.181 175.510 0.284 0.000 1.100 212 N CA -2.191 51.064 53.050 0.342 0.000 0.961 212 N CB 0.413 39.043 38.487 0.239 0.000 1.075 212 N HN 0.221 nan 8.380 nan 0.000 0.478 213 P HA -0.052 nan 4.420 nan 0.000 0.229 213 P C 1.317 178.522 177.300 -0.159 0.000 1.160 213 P CA 0.338 63.137 63.100 -0.503 0.000 0.777 213 P CB 0.513 31.477 31.700 -1.226 0.000 0.814 214 V N 1.974 121.832 119.914 -0.092 0.000 2.282 214 V HA -0.165 3.976 4.120 0.035 0.000 0.249 214 V C -0.278 175.755 176.094 -0.103 0.000 1.057 214 V CA 2.617 64.867 62.300 -0.084 0.000 1.032 214 V CB -2.497 29.311 31.823 -0.025 0.000 0.645 214 V HN 0.204 nan 8.190 nan 0.000 0.447 215 P HA -0.101 nan 4.420 nan 0.000 0.225 215 P C 0.854 177.887 177.300 -0.445 0.000 1.148 215 P CA 1.428 64.338 63.100 -0.318 0.000 0.779 215 P CB -0.059 31.365 31.700 -0.459 0.000 0.780 216 Y N -1.200 119.066 120.300 -0.057 0.000 2.535 216 Y HA 0.431 5.002 4.550 0.035 0.000 0.266 216 Y C 1.355 177.171 175.900 -0.141 0.000 1.088 216 Y CA -0.296 57.774 58.100 -0.050 0.000 1.285 216 Y CB -0.331 38.171 38.460 0.071 0.000 1.166 216 Y HN -0.214 nan 8.280 nan 0.000 0.525 217 A N -0.550 122.237 122.820 -0.055 0.000 2.306 217 A HA 0.367 4.708 4.320 0.035 0.000 0.314 217 A C -0.020 177.402 177.584 -0.270 0.000 1.164 217 A CA -0.398 51.559 52.037 -0.134 0.000 0.822 217 A CB 0.255 19.180 19.000 -0.125 0.000 1.130 217 A HN 0.476 nan 8.150 nan 0.000 0.496 218 H N 0.969 119.906 119.070 -0.222 0.000 2.389 218 H HA 0.080 4.657 4.556 0.035 0.000 0.299 218 H C -0.650 174.039 175.328 -1.065 0.000 1.081 218 H CA 2.125 57.782 56.048 -0.653 0.000 1.345 218 H CB -0.058 29.140 29.762 -0.940 0.000 1.393 218 H HN 0.583 nan 8.280 nan 0.000 0.520 219 F N -0.525 119.397 119.950 -0.047 0.000 2.556 219 F HA 0.478 5.026 4.527 0.035 0.000 0.314 219 F C -0.874 174.859 175.800 -0.112 0.000 1.106 219 F CA -1.215 56.724 58.000 -0.101 0.000 0.911 219 F CB 1.906 40.812 39.000 -0.155 0.000 1.190 219 F HN -0.339 nan 8.300 nan 0.000 0.448 220 V N 1.748 121.681 119.914 0.032 0.000 2.487 220 V HA 0.607 4.748 4.120 0.035 0.000 0.298 220 V C -0.205 175.835 176.094 -0.090 0.000 1.028 220 V CA -0.699 61.547 62.300 -0.090 0.000 0.860 220 V CB 1.967 33.671 31.823 -0.198 0.000 0.991 220 V HN 0.898 nan 8.190 nan 0.000 0.427 221 T N 0.767 115.260 114.554 -0.102 0.000 2.945 221 T HA 0.836 5.207 4.350 0.035 0.000 0.286 221 T C -0.311 174.304 174.700 -0.142 0.000 1.025 221 T CA -0.683 61.353 62.100 -0.107 0.000 1.039 221 T CB 2.128 70.943 68.868 -0.089 0.000 1.068 221 T HN 0.736 nan 8.240 nan 0.000 0.497 222 T N 0.500 114.974 114.554 -0.133 0.000 2.830 222 T HA 0.565 4.936 4.350 0.035 0.000 0.322 222 T C -0.627 174.006 174.700 -0.110 0.000 1.501 222 T CA -0.431 61.580 62.100 -0.150 0.000 1.036 222 T CB 1.325 70.059 68.868 -0.224 0.000 1.379 222 T HN 1.177 nan 8.240 nan 0.000 0.493 223 T N 0.321 114.781 114.554 -0.158 0.000 2.882 223 T HA 0.406 4.777 4.350 0.035 0.000 0.287 223 T C 1.583 176.240 174.700 -0.073 0.000 1.014 223 T CA 0.218 62.213 62.100 -0.174 0.000 1.049 223 T CB 0.967 69.486 68.868 -0.581 0.000 1.001 223 T HN 0.775 nan 8.240 nan 0.000 0.525 224 T N -2.183 112.416 114.554 0.074 0.000 3.051 224 T HA 0.033 4.404 4.350 0.035 0.000 0.255 224 T C 1.111 175.900 174.700 0.148 0.000 1.085 224 T CA 0.221 62.424 62.100 0.173 0.000 1.109 224 T CB -0.539 68.447 68.868 0.196 0.000 0.921 224 T HN 0.900 nan 8.240 nan 0.000 0.488 225 H N 1.466 120.545 119.070 0.014 0.000 2.344 225 H HA 0.562 5.141 4.556 0.039 0.000 0.333 225 H C 0.518 175.829 175.328 -0.028 0.000 1.607 225 H CA -0.389 55.654 56.048 -0.009 0.000 1.455 225 H CB 0.460 30.202 29.762 -0.034 0.000 1.716 225 H HN 0.209 nan 8.280 nan 0.000 0.646 226 K N -2.134 118.236 120.400 -0.050 0.000 6.434 226 K HA -0.216 4.125 4.320 0.035 0.000 0.338 226 K C 1.446 178.026 176.600 -0.033 0.000 1.684 226 K CA 1.085 57.284 56.287 -0.146 0.000 0.888 226 K CB -1.891 30.385 32.500 -0.373 0.000 0.989 226 K HN 0.798 nan 8.250 nan 0.000 0.457 227 T N 0.019 114.527 114.554 -0.077 0.000 2.962 227 T HA -0.079 4.292 4.350 0.035 0.000 0.270 227 T C 1.716 176.586 174.700 0.283 0.000 1.088 227 T CA 1.536 63.663 62.100 0.045 0.000 1.127 227 T CB -0.046 68.742 68.868 -0.132 0.000 0.883 227 T HN 0.331 nan 8.240 nan 0.000 0.493 228 L N 1.217 122.568 121.223 0.214 0.000 2.362 228 L HA 0.298 4.659 4.340 0.035 0.000 0.219 228 L C 1.690 178.704 176.870 0.241 0.000 1.134 228 L CA 1.159 56.160 54.840 0.267 0.000 0.807 228 L CB -1.154 41.023 42.059 0.198 0.000 0.927 228 L HN 0.483 nan 8.230 nan 0.000 0.447 229 R N -1.319 119.309 120.500 0.213 0.000 3.656 229 R HA -0.147 4.214 4.340 0.035 0.000 0.297 229 R C 0.502 176.860 176.300 0.097 0.000 1.166 229 R CA 0.405 56.605 56.100 0.167 0.000 0.799 229 R CB -1.781 28.659 30.300 0.233 0.000 1.285 229 R HN 0.560 nan 8.270 nan 0.000 0.477 230 G N 0.129 108.986 108.800 0.095 0.000 2.642 230 G HA2 0.671 4.652 3.960 0.035 0.000 0.291 230 G HA3 0.671 4.652 3.960 0.035 0.000 0.291 230 G C -2.542 172.386 174.900 0.046 0.000 1.345 230 G CA -0.951 44.174 45.100 0.041 0.000 1.043 230 G HN 0.122 nan 8.290 nan 0.000 0.528 231 P HA 0.168 nan 4.420 nan 0.000 0.272 231 P C -0.535 176.765 177.300 0.000 0.000 1.240 231 P CA -0.338 62.746 63.100 -0.026 0.000 0.791 231 P CB 0.947 32.605 31.700 -0.070 0.000 0.978 232 R N 0.456 120.883 120.500 -0.121 0.000 2.449 232 R HA 0.522 4.883 4.340 0.035 0.000 0.296 232 R C 0.815 177.087 176.300 -0.046 0.000 1.047 232 R CA 0.552 56.481 56.100 -0.284 0.000 1.018 232 R CB -0.146 29.878 30.300 -0.461 0.000 0.962 232 R HN 0.816 nan 8.270 nan 0.000 0.428 233 G N 0.657 109.544 108.800 0.144 0.000 2.315 233 G HA2 0.405 4.386 3.960 0.035 0.000 0.294 233 G HA3 0.405 4.386 3.960 0.035 0.000 0.294 233 G C -1.323 173.671 174.900 0.156 0.000 1.300 233 G CA -0.407 44.764 45.100 0.117 0.000 0.843 233 G HN 0.704 nan 8.290 nan 0.000 0.527 234 G N -1.384 107.473 108.800 0.095 0.000 2.685 234 G HA2 0.842 4.823 3.960 0.035 0.000 0.298 234 G HA3 0.842 4.823 3.960 0.035 0.000 0.298 234 G C -0.755 174.179 174.900 0.057 0.000 1.277 234 G CA -0.378 44.758 45.100 0.060 0.000 0.986 234 G HN 1.221 nan 8.290 nan 0.000 0.487 235 M N -0.263 119.350 119.600 0.023 0.000 2.471 235 M HA 0.616 5.117 4.480 0.035 0.000 0.284 235 M C -2.117 174.163 176.300 -0.033 0.000 1.203 235 M CA -0.641 54.670 55.300 0.019 0.000 0.915 235 M CB 2.202 34.831 32.600 0.048 0.000 1.734 235 M HN 0.403 nan 8.290 nan 0.000 0.485 236 I N 4.329 124.887 120.570 -0.020 0.000 2.465 236 I HA 0.512 4.703 4.170 0.035 0.000 0.291 236 I C -1.324 174.781 176.117 -0.019 0.000 1.014 236 I CA -0.734 60.557 61.300 -0.015 0.000 1.093 236 I CB 2.034 40.053 38.000 0.032 0.000 1.267 236 I HN 0.594 nan 8.210 nan 0.000 0.431 237 L N 6.008 127.213 121.223 -0.031 0.000 2.346 237 L HA 0.824 5.185 4.340 0.035 0.000 0.274 237 L C -0.549 176.363 176.870 0.071 0.000 1.007 237 L CA -0.602 54.227 54.840 -0.018 0.000 0.818 237 L CB 1.952 43.943 42.059 -0.113 0.000 1.284 237 L HN 0.827 nan 8.230 nan 0.000 0.424 238 C N -0.309 119.071 119.300 0.132 0.000 3.306 238 C HA 0.416 4.897 4.460 0.035 0.000 0.335 238 C C -0.674 174.424 174.990 0.179 0.000 1.382 238 C CA -0.999 58.119 59.018 0.166 0.000 1.254 238 C CB 1.732 29.651 27.740 0.299 0.000 1.555 238 C HN 0.874 nan 8.230 nan 0.000 0.463 239 Q N 0.458 120.370 119.800 0.187 0.000 2.368 239 Q HA 0.161 4.522 4.340 0.035 0.000 0.237 239 Q C 0.930 176.965 176.000 0.058 0.000 0.987 239 Q CA 0.098 55.961 55.803 0.100 0.000 0.896 239 Q CB 1.028 29.795 28.738 0.047 0.000 1.241 239 Q HN 0.833 nan 8.270 nan 0.000 0.485 240 E N 1.139 121.332 120.200 -0.012 0.000 2.147 240 E HA -0.278 4.093 4.350 0.035 0.000 0.199 240 E C 1.807 178.313 176.600 -0.157 0.000 1.005 240 E CA 1.963 58.319 56.400 -0.072 0.000 0.810 240 E CB 0.101 29.764 29.700 -0.062 0.000 0.736 240 E HN 0.556 nan 8.360 nan 0.000 0.460 241 Q N -0.810 118.836 119.800 -0.255 0.000 2.297 241 Q HA -0.172 4.189 4.340 0.035 0.000 0.208 241 Q C 1.322 177.036 176.000 -0.476 0.000 0.981 241 Q CA 1.307 56.856 55.803 -0.424 0.000 0.876 241 Q CB -0.465 27.912 28.738 -0.603 0.000 0.921 241 Q HN 0.416 nan 8.270 nan 0.000 0.446 242 F N 0.409 120.354 119.950 -0.008 0.000 2.695 242 F HA 0.437 4.985 4.527 0.035 0.000 0.303 242 F C 2.257 178.051 175.800 -0.010 0.000 1.091 242 F CA -0.114 57.920 58.000 0.056 0.000 1.300 242 F CB -0.210 38.897 39.000 0.178 0.000 1.071 242 F HN 0.080 nan 8.300 nan 0.000 0.578 243 A N 0.778 123.565 122.820 -0.056 0.000 1.865 243 A HA -0.268 4.073 4.320 0.035 0.000 0.217 243 A C 2.337 179.736 177.584 -0.308 0.000 1.191 243 A CA 2.114 53.878 52.037 -0.455 0.000 0.623 243 A CB -0.665 17.780 19.000 -0.925 0.000 0.826 243 A HN 0.324 nan 8.150 nan 0.000 0.444 244 K N -0.665 119.623 120.400 -0.187 0.000 2.026 244 K HA -0.225 4.117 4.320 0.035 0.000 0.208 244 K C 2.303 178.889 176.600 -0.023 0.000 1.048 244 K CA 1.847 58.069 56.287 -0.107 0.000 0.929 244 K CB -0.207 32.253 32.500 -0.067 0.000 0.713 244 K HN 0.654 nan 8.250 nan 0.000 0.439 245 Q N 0.119 119.939 119.800 0.034 0.000 2.079 245 Q HA -0.121 4.240 4.340 0.035 0.000 0.200 245 Q C 2.100 178.150 176.000 0.084 0.000 0.974 245 Q CA 1.160 57.007 55.803 0.074 0.000 0.840 245 Q CB 0.009 28.820 28.738 0.121 0.000 0.898 245 Q HN 0.299 nan 8.270 nan 0.000 0.430 246 I N 1.321 121.956 120.570 0.108 0.000 2.179 246 I HA -0.242 3.949 4.170 0.035 0.000 0.242 246 I C 1.554 177.741 176.117 0.118 0.000 1.088 246 I CA 1.429 62.797 61.300 0.114 0.000 1.357 246 I CB -0.958 37.160 38.000 0.195 0.000 1.051 246 I HN 0.221 nan 8.210 nan 0.000 0.409 247 D N 0.953 121.390 120.400 0.062 0.000 2.123 247 D HA -0.180 4.481 4.640 0.035 0.000 0.196 247 D C 2.208 178.630 176.300 0.203 0.000 0.992 247 D CA 1.193 55.192 54.000 -0.002 0.000 0.833 247 D CB -0.144 40.382 40.800 -0.456 0.000 0.954 247 D HN 0.310 nan 8.370 nan 0.000 0.455 248 K N 0.388 120.873 120.400 0.142 0.000 2.148 248 K HA -0.015 4.326 4.320 0.035 0.000 0.204 248 K C 2.076 178.784 176.600 0.180 0.000 1.050 248 K CA 0.934 57.322 56.287 0.167 0.000 0.942 248 K CB -0.011 32.552 32.500 0.106 0.000 0.724 248 K HN 0.027 nan 8.250 nan 0.000 0.446 249 A N 1.544 124.481 122.820 0.196 0.000 1.902 249 A HA -0.162 4.179 4.320 0.035 0.000 0.217 249 A C 2.036 179.708 177.584 0.147 0.000 1.181 249 A CA 1.198 53.395 52.037 0.266 0.000 0.623 249 A CB -0.382 18.762 19.000 0.240 0.000 0.818 249 A HN 0.091 nan 8.150 nan 0.000 0.443 250 I N -2.602 118.070 120.570 0.170 0.000 2.163 250 I HA 0.003 4.194 4.170 0.035 0.000 0.240 250 I C 0.591 176.840 176.117 0.221 0.000 1.081 250 I CA 1.324 62.717 61.300 0.155 0.000 1.353 250 I CB -0.633 37.492 38.000 0.208 0.000 1.054 250 I HN 0.343 nan 8.210 nan 0.000 0.407 251 F N 2.446 122.496 119.950 0.166 0.000 2.573 251 F HA 0.417 4.967 4.527 0.038 0.000 0.316 251 F C -2.213 173.705 175.800 0.197 0.000 1.148 251 F CA -1.983 56.092 58.000 0.124 0.000 0.940 251 F CB 1.953 40.980 39.000 0.045 0.000 1.214 251 F HN -0.233 nan 8.300 nan 0.000 0.448 252 P HA 0.177 nan 4.420 nan 0.000 0.257 252 P C 0.930 178.021 177.300 -0.349 0.000 1.325 252 P CA 0.531 63.009 63.100 -1.035 0.000 0.850 252 P CB 0.361 31.488 31.700 -0.956 0.000 1.324 253 G N 2.069 110.785 108.800 -0.140 0.000 2.464 253 G HA2 -0.171 3.810 3.960 0.035 0.000 0.214 253 G HA3 -0.171 3.810 3.960 0.035 0.000 0.214 253 G C 1.320 175.974 174.900 -0.409 0.000 1.218 253 G CA 0.976 45.988 45.100 -0.146 0.000 0.794 253 G HN 0.431 nan 8.290 nan 0.000 0.542 254 I N -3.547 116.843 120.570 -0.299 0.000 4.312 254 I HA 0.425 4.616 4.170 0.035 0.000 0.324 254 I C 0.678 176.727 176.117 -0.114 0.000 1.298 254 I CA -0.182 60.937 61.300 -0.303 0.000 1.231 254 I CB 0.492 38.282 38.000 -0.350 0.000 1.152 254 I HN 0.039 nan 8.210 nan 0.000 0.421 255 Q N 1.043 120.841 119.800 -0.004 0.000 2.495 255 Q HA 0.632 4.993 4.340 0.035 0.000 0.283 255 Q C 0.010 176.177 176.000 0.280 0.000 1.097 255 Q CA -0.420 55.439 55.803 0.094 0.000 0.836 255 Q CB 2.293 31.001 28.738 -0.050 0.000 1.426 255 Q HN 0.276 nan 8.270 nan 0.000 0.459 256 G N -0.361 108.610 108.800 0.284 0.000 3.345 256 G HA2 0.439 4.420 3.960 0.035 0.000 0.202 256 G HA3 0.439 4.420 3.960 0.035 0.000 0.202 256 G C -0.143 174.808 174.900 0.085 0.000 1.740 256 G CA -0.111 45.189 45.100 0.333 0.000 0.806 256 G HN 0.584 nan 8.290 nan 0.000 0.718 257 G N 1.667 110.570 108.800 0.172 0.000 2.380 257 G HA2 0.479 4.460 3.960 0.035 0.000 0.242 257 G HA3 0.479 4.460 3.960 0.035 0.000 0.242 257 G C -2.081 172.885 174.900 0.111 0.000 1.298 257 G CA -0.311 44.863 45.100 0.123 0.000 0.878 257 G HN 0.398 nan 8.290 nan 0.000 0.542 258 P HA 0.224 nan 4.420 nan 0.000 0.276 258 P C -0.243 177.122 177.300 0.108 0.000 1.252 258 P CA -0.578 62.550 63.100 0.046 0.000 0.802 258 P CB 1.317 32.965 31.700 -0.087 0.000 1.035 259 L N 2.323 123.605 121.223 0.099 0.000 2.328 259 L HA 0.152 4.513 4.340 0.035 0.000 0.280 259 L C 1.809 178.623 176.870 -0.094 0.000 1.111 259 L CA -0.515 54.312 54.840 -0.021 0.000 0.909 259 L CB 0.015 41.966 42.059 -0.180 0.000 1.277 259 L HN 0.227 nan 8.230 nan 0.000 0.433 260 M N 1.468 121.113 119.600 0.074 0.000 2.159 260 M HA -0.146 4.355 4.480 0.035 0.000 0.263 260 M C 2.384 178.717 176.300 0.056 0.000 1.063 260 M CA 1.518 56.853 55.300 0.058 0.000 1.110 260 M CB -1.069 31.581 32.600 0.083 0.000 1.374 260 M HN 0.640 nan 8.290 nan 0.000 0.411 261 H N -0.757 118.307 119.070 -0.009 0.000 2.387 261 H HA 0.014 4.581 4.556 0.018 0.000 0.299 261 H C 2.094 177.405 175.328 -0.028 0.000 1.090 261 H CA 1.483 57.520 56.048 -0.018 0.000 1.332 261 H CB -1.440 28.312 29.762 -0.018 0.000 1.386 261 H HN 0.249 nan 8.280 nan 0.000 0.516 262 V N 1.616 121.241 119.914 -0.482 0.000 2.379 262 V HA -0.166 3.975 4.120 0.035 0.000 0.245 262 V C 2.992 178.978 176.094 -0.180 0.000 1.044 262 V CA 1.386 63.503 62.300 -0.306 0.000 1.036 262 V CB -0.560 31.063 31.823 -0.333 0.000 0.664 262 V HN 0.236 nan 8.190 nan 0.000 0.453 263 I N 0.706 121.189 120.570 -0.145 0.000 2.208 263 I HA -0.275 3.916 4.170 0.035 0.000 0.245 263 I C 2.710 178.758 176.117 -0.114 0.000 1.097 263 I CA 1.521 62.760 61.300 -0.103 0.000 1.363 263 I CB -0.593 37.377 38.000 -0.051 0.000 1.051 263 I HN 0.299 nan 8.210 nan 0.000 0.413 264 A N 0.818 123.593 122.820 -0.075 0.000 1.892 264 A HA -0.252 4.089 4.320 0.035 0.000 0.218 264 A C 2.545 180.062 177.584 -0.112 0.000 1.188 264 A CA 2.164 54.163 52.037 -0.063 0.000 0.631 264 A CB -0.941 18.051 19.000 -0.013 0.000 0.822 264 A HN 0.456 nan 8.150 nan 0.000 0.447 265 A N -0.464 122.285 122.820 -0.118 0.000 1.933 265 A HA -0.159 4.182 4.320 0.035 0.000 0.218 265 A C 2.099 179.533 177.584 -0.251 0.000 1.175 265 A CA 1.814 53.768 52.037 -0.139 0.000 0.628 265 A CB -0.417 18.521 19.000 -0.104 0.000 0.814 265 A HN 0.578 nan 8.150 nan 0.000 0.444 266 K N -0.258 119.936 120.400 -0.342 0.000 2.026 266 K HA -0.086 4.255 4.320 0.035 0.000 0.208 266 K C 2.362 178.336 176.600 -1.042 0.000 1.048 266 K CA 1.157 57.014 56.287 -0.717 0.000 0.929 266 K CB -0.380 31.753 32.500 -0.612 0.000 0.713 266 K HN 0.433 nan 8.250 nan 0.000 0.439 267 A N 1.213 123.709 122.820 -0.540 0.000 1.892 267 A HA -0.168 4.173 4.320 0.035 0.000 0.218 267 A C 2.420 179.875 177.584 -0.215 0.000 1.188 267 A CA 1.776 53.638 52.037 -0.292 0.000 0.631 267 A CB -0.870 18.068 19.000 -0.104 0.000 0.822 267 A HN 0.085 nan 8.150 nan 0.000 0.447 268 V N -0.159 119.640 119.914 -0.192 0.000 2.255 268 V HA -0.285 3.856 4.120 0.035 0.000 0.247 268 V C 3.073 179.093 176.094 -0.123 0.000 1.051 268 V CA 2.134 64.364 62.300 -0.117 0.000 1.018 268 V CB -1.385 30.385 31.823 -0.088 0.000 0.641 268 V HN 0.643 nan 8.190 nan 0.000 0.445 269 A N -0.467 122.234 122.820 -0.200 0.000 1.908 269 A HA -0.189 4.152 4.320 0.035 0.000 0.218 269 A C 2.138 179.700 177.584 -0.037 0.000 1.181 269 A CA 1.934 53.886 52.037 -0.142 0.000 0.627 269 A CB -0.770 18.134 19.000 -0.161 0.000 0.818 269 A HN 0.558 nan 8.150 nan 0.000 0.445 270 F N -0.038 119.850 119.950 -0.103 0.000 2.146 270 F HA -0.089 4.466 4.527 0.047 0.000 0.298 270 F C 2.741 178.453 175.800 -0.146 0.000 1.096 270 F CA 0.234 58.154 58.000 -0.133 0.000 1.275 270 F CB -0.620 38.338 39.000 -0.069 0.000 1.008 270 F HN 0.364 nan 8.300 nan 0.000 0.480 271 G N 0.392 109.234 108.800 0.069 0.000 2.446 271 G HA2 -0.258 3.723 3.960 0.035 0.000 0.217 271 G HA3 -0.258 3.723 3.960 0.035 0.000 0.217 271 G C 1.376 176.265 174.900 -0.019 0.000 1.168 271 G CA 1.008 46.116 45.100 0.014 0.000 0.771 271 G HN 0.353 nan 8.290 nan 0.000 0.551 272 E N 0.518 120.693 120.200 -0.042 0.000 2.077 272 E HA -0.051 4.320 4.350 0.035 0.000 0.193 272 E C 2.883 179.413 176.600 -0.118 0.000 0.989 272 E CA 0.834 57.208 56.400 -0.044 0.000 0.800 272 E CB -0.208 29.471 29.700 -0.034 0.000 0.746 272 E HN 0.426 nan 8.360 nan 0.000 0.452 273 A N 0.871 123.478 122.820 -0.355 0.000 2.067 273 A HA -0.083 4.258 4.320 0.035 0.000 0.219 273 A C 2.075 179.514 177.584 -0.243 0.000 1.158 273 A CA 0.730 52.317 52.037 -0.750 0.000 0.661 273 A CB -0.385 18.046 19.000 -0.949 0.000 0.801 273 A HN 0.133 nan 8.150 nan 0.000 0.452 274 L N -0.551 120.595 121.223 -0.128 0.000 2.376 274 L HA -0.075 4.286 4.340 0.035 0.000 0.219 274 L C 0.991 177.868 176.870 0.012 0.000 1.133 274 L CA 0.261 55.066 54.840 -0.058 0.000 0.816 274 L CB -0.258 41.773 42.059 -0.047 0.000 0.933 274 L HN 0.484 nan 8.230 nan 0.000 0.449 275 Q N -0.185 119.643 119.800 0.048 0.000 2.354 275 Q HA -0.017 4.344 4.340 0.035 0.000 0.244 275 Q C 0.458 176.533 176.000 0.126 0.000 0.969 275 Q CA -0.564 55.288 55.803 0.081 0.000 0.885 275 Q CB 0.959 29.749 28.738 0.086 0.000 1.241 275 Q HN 0.034 nan 8.270 nan 0.000 0.461 276 D N 1.480 121.937 120.400 0.096 0.000 2.149 276 D HA -0.183 4.478 4.640 0.035 0.000 0.198 276 D C 1.235 177.607 176.300 0.120 0.000 0.990 276 D CA 1.547 55.604 54.000 0.096 0.000 0.839 276 D CB -0.114 40.725 40.800 0.065 0.000 0.948 276 D HN 0.647 nan 8.370 nan 0.000 0.460 277 D N -0.122 120.353 120.400 0.125 0.000 2.264 277 D HA -0.177 4.484 4.640 0.035 0.000 0.208 277 D C 1.929 178.339 176.300 0.183 0.000 0.966 277 D CA 0.253 54.330 54.000 0.128 0.000 0.864 277 D CB -0.970 39.892 40.800 0.103 0.000 0.933 277 D HN 0.256 nan 8.370 nan 0.000 0.499 278 F N 1.189 121.199 119.950 0.101 0.000 2.186 278 F HA -0.017 4.530 4.527 0.034 0.000 0.299 278 F C 1.971 177.883 175.800 0.186 0.000 1.090 278 F CA 1.083 59.180 58.000 0.162 0.000 1.307 278 F CB 0.073 39.141 39.000 0.112 0.000 1.019 278 F HN -0.245 nan 8.300 nan 0.000 0.489 279 K N 0.674 121.195 120.400 0.201 0.000 2.063 279 K HA -0.106 4.235 4.320 0.035 0.000 0.208 279 K C 2.272 178.864 176.600 -0.013 0.000 1.048 279 K CA 1.430 57.768 56.287 0.084 0.000 0.928 279 K CB -0.982 31.581 32.500 0.105 0.000 0.713 279 K HN 0.326 nan 8.250 nan 0.000 0.442 280 A N -0.010 122.824 122.820 0.023 0.000 1.877 280 A HA -0.207 4.134 4.320 0.035 0.000 0.216 280 A C 2.156 179.725 177.584 -0.025 0.000 1.186 280 A CA 1.628 53.672 52.037 0.011 0.000 0.620 280 A CB -0.959 18.069 19.000 0.047 0.000 0.822 280 A HN 0.437 nan 8.150 nan 0.000 0.443 281 Y N 0.922 121.134 120.300 -0.147 0.000 2.081 281 Y HA -0.217 4.357 4.550 0.040 0.000 0.280 281 Y C 2.602 178.349 175.900 -0.255 0.000 1.163 281 Y CA 1.697 59.675 58.100 -0.204 0.000 1.135 281 Y CB -0.841 37.446 38.460 -0.288 0.000 0.970 281 Y HN 0.292 nan 8.280 nan 0.000 0.498 282 A N 0.491 122.886 122.820 -0.708 0.000 1.940 282 A HA -0.240 4.101 4.320 0.035 0.000 0.219 282 A C 2.371 179.740 177.584 -0.358 0.000 1.176 282 A CA 2.022 53.662 52.037 -0.661 0.000 0.631 282 A CB -0.874 17.872 19.000 -0.424 0.000 0.814 282 A HN 0.588 nan 8.150 nan 0.000 0.446 283 K N -0.436 119.834 120.400 -0.216 0.000 2.057 283 K HA -0.150 4.191 4.320 0.035 0.000 0.207 283 K C 2.277 178.803 176.600 -0.124 0.000 1.049 283 K CA 1.358 57.574 56.287 -0.118 0.000 0.931 283 K CB -0.179 32.286 32.500 -0.058 0.000 0.714 283 K HN 0.456 nan 8.250 nan 0.000 0.440 284 R N 0.191 120.601 120.500 -0.151 0.000 2.096 284 R HA -0.103 4.258 4.340 0.035 0.000 0.235 284 R C 2.284 178.499 176.300 -0.141 0.000 1.127 284 R CA 1.311 57.346 56.100 -0.107 0.000 0.968 284 R CB -0.393 29.874 30.300 -0.055 0.000 0.861 284 R HN 0.067 nan 8.270 nan 0.000 0.440 285 V N 0.635 120.373 119.914 -0.293 0.000 2.252 285 V HA -0.249 3.892 4.120 0.035 0.000 0.249 285 V C 2.367 178.407 176.094 -0.089 0.000 1.056 285 V CA 1.855 64.013 62.300 -0.236 0.000 1.022 285 V CB -0.396 31.190 31.823 -0.396 0.000 0.641 285 V HN 0.128 nan 8.190 nan 0.000 0.445 286 V N -0.034 119.831 119.914 -0.081 0.000 2.358 286 V HA -0.210 3.931 4.120 0.035 0.000 0.246 286 V C 2.269 178.355 176.094 -0.014 0.000 1.047 286 V CA 2.024 64.313 62.300 -0.018 0.000 1.035 286 V CB -0.717 31.104 31.823 -0.004 0.000 0.658 286 V HN 0.539 nan 8.190 nan 0.000 0.452 287 D N 0.409 120.794 120.400 -0.025 0.000 2.123 287 D HA -0.152 4.509 4.640 0.035 0.000 0.196 287 D C 2.064 178.365 176.300 0.001 0.000 0.992 287 D CA 1.241 55.235 54.000 -0.010 0.000 0.833 287 D CB -0.399 40.394 40.800 -0.012 0.000 0.954 287 D HN 0.343 nan 8.370 nan 0.000 0.455 288 N N 0.456 119.156 118.700 0.001 0.000 2.142 288 N HA -0.074 4.687 4.740 0.035 0.000 0.186 288 N C 1.693 177.216 175.510 0.021 0.000 1.023 288 N CA 1.215 54.278 53.050 0.023 0.000 0.852 288 N CB -0.373 38.136 38.487 0.037 0.000 0.998 288 N HN 0.130 nan 8.380 nan 0.000 0.424 289 A N 1.386 124.212 122.820 0.011 0.000 1.902 289 A HA -0.135 4.206 4.320 0.035 0.000 0.217 289 A C 2.119 179.704 177.584 0.001 0.000 1.181 289 A CA 1.354 53.393 52.037 0.004 0.000 0.623 289 A CB -0.340 18.661 19.000 0.001 0.000 0.818 289 A HN 0.240 nan 8.150 nan 0.000 0.443 290 K N -1.015 119.387 120.400 0.003 0.000 2.057 290 K HA -0.158 4.183 4.320 0.035 0.000 0.207 290 K C 2.346 178.953 176.600 0.011 0.000 1.049 290 K CA 1.507 57.797 56.287 0.004 0.000 0.931 290 K CB -0.144 32.358 32.500 0.003 0.000 0.714 290 K HN 0.324 nan 8.250 nan 0.000 0.440 291 R N 1.458 121.967 120.500 0.015 0.000 2.075 291 R HA -0.104 4.257 4.340 0.035 0.000 0.232 291 R C 2.090 178.406 176.300 0.027 0.000 1.126 291 R CA 1.052 57.165 56.100 0.021 0.000 0.963 291 R CB -0.681 29.634 30.300 0.024 0.000 0.858 291 R HN 0.103 nan 8.270 nan 0.000 0.435 292 L N 0.256 121.495 121.223 0.028 0.000 2.046 292 L HA 0.055 4.416 4.340 0.035 0.000 0.208 292 L C 2.083 178.968 176.870 0.026 0.000 1.077 292 L CA 2.134 56.992 54.840 0.030 0.000 0.747 292 L CB -1.021 41.053 42.059 0.026 0.000 0.896 292 L HN 0.280 nan 8.230 nan 0.000 0.432 293 A N -1.363 121.466 122.820 0.016 0.000 1.865 293 A HA -0.225 4.116 4.320 0.035 0.000 0.217 293 A C 2.394 180.000 177.584 0.037 0.000 1.191 293 A CA 2.240 54.287 52.037 0.017 0.000 0.623 293 A CB -1.110 17.892 19.000 0.004 0.000 0.826 293 A HN 0.518 nan 8.150 nan 0.000 0.444 294 S N -0.190 115.529 115.700 0.031 0.000 2.368 294 S HA -0.040 4.451 4.470 0.035 0.000 0.225 294 S C 2.280 176.908 174.600 0.047 0.000 1.030 294 S CA 1.222 59.443 58.200 0.035 0.000 0.999 294 S CB -0.489 62.726 63.200 0.024 0.000 0.844 294 S HN 0.811 nan 8.310 nan 0.000 0.459 295 A N 1.243 124.093 122.820 0.050 0.000 1.930 295 A HA 0.041 4.382 4.320 0.035 0.000 0.217 295 A C 2.103 179.749 177.584 0.104 0.000 1.175 295 A CA 1.000 53.074 52.037 0.063 0.000 0.627 295 A CB -0.637 18.396 19.000 0.055 0.000 0.815 295 A HN 0.444 nan 8.150 nan 0.000 0.443 296 L N -0.946 120.351 121.223 0.124 0.000 2.056 296 L HA -0.249 4.112 4.340 0.035 0.000 0.207 296 L C 2.883 179.919 176.870 0.277 0.000 1.078 296 L CA 1.554 56.538 54.840 0.240 0.000 0.749 296 L CB -0.531 41.606 42.059 0.131 0.000 0.901 296 L HN 0.473 nan 8.230 nan 0.000 0.433 297 Q N -0.451 119.440 119.800 0.152 0.000 2.124 297 Q HA -0.236 4.125 4.340 0.035 0.000 0.202 297 Q C 2.033 178.067 176.000 0.057 0.000 0.977 297 Q CA 1.575 57.440 55.803 0.103 0.000 0.850 297 Q CB -0.306 28.472 28.738 0.066 0.000 0.901 297 Q HN 0.497 nan 8.270 nan 0.000 0.429 298 N N 0.450 119.182 118.700 0.054 0.000 2.205 298 N HA -0.190 4.571 4.740 0.035 0.000 0.186 298 N C 1.180 176.691 175.510 0.002 0.000 1.015 298 N CA 0.848 53.913 53.050 0.025 0.000 0.862 298 N CB 0.221 38.726 38.487 0.031 0.000 0.986 298 N HN 0.216 nan 8.380 nan 0.000 0.429 299 E N -0.306 119.908 120.200 0.022 0.000 2.427 299 E HA -0.015 4.356 4.350 0.035 0.000 0.196 299 E C 1.151 177.581 176.600 -0.283 0.000 1.028 299 E CA 0.754 57.112 56.400 -0.071 0.000 0.864 299 E CB -0.053 29.685 29.700 0.064 0.000 0.813 299 E HN 0.611 nan 8.360 nan 0.000 0.514 300 G N 0.712 109.388 108.800 -0.207 0.000 2.163 300 G HA2 -0.224 3.757 3.960 0.035 0.000 0.213 300 G HA3 -0.224 3.757 3.960 0.035 0.000 0.213 300 G C -0.051 174.689 174.900 -0.267 0.000 0.991 300 G CA -0.315 44.639 45.100 -0.244 0.000 0.653 300 G HN 0.119 nan 8.290 nan 0.000 0.518 301 F N 1.931 121.885 119.950 0.008 0.000 2.399 301 F HA 0.556 5.104 4.527 0.036 0.000 0.342 301 F C 1.211 177.017 175.800 0.010 0.000 1.106 301 F CA 0.048 58.053 58.000 0.008 0.000 1.196 301 F CB 1.173 40.177 39.000 0.006 0.000 1.163 301 F HN -0.087 nan 8.300 nan 0.000 0.547 302 T N 4.849 119.531 114.554 0.214 0.000 2.817 302 T HA 0.504 4.875 4.350 0.035 0.000 0.293 302 T C -0.098 174.673 174.700 0.117 0.000 0.964 302 T CA -0.477 61.702 62.100 0.133 0.000 1.085 302 T CB 0.294 69.224 68.868 0.104 0.000 0.921 302 T HN 0.276 nan 8.240 nan 0.000 0.502 303 L N 3.194 124.472 121.223 0.091 0.000 2.317 303 L HA 0.483 4.844 4.340 0.035 0.000 0.281 303 L C 0.172 177.085 176.870 0.071 0.000 1.024 303 L CA -1.291 53.583 54.840 0.056 0.000 0.810 303 L CB 1.546 43.629 42.059 0.040 0.000 1.240 303 L HN 0.324 nan 8.230 nan 0.000 0.427 304 V N 2.811 122.737 119.914 0.019 0.000 2.617 304 V HA -0.083 4.058 4.120 0.035 0.000 0.304 304 V C 1.191 177.375 176.094 0.151 0.000 1.040 304 V CA 1.245 63.553 62.300 0.014 0.000 1.149 304 V CB 0.983 32.710 31.823 -0.161 0.000 0.914 304 V HN 1.180 nan 8.190 nan 0.000 0.487 305 S N 2.470 118.438 115.700 0.448 0.000 2.981 305 S HA -0.233 4.258 4.470 0.035 0.000 0.274 305 S C 1.342 175.992 174.600 0.083 0.000 1.297 305 S CA 1.260 59.582 58.200 0.203 0.000 1.266 305 S CB -1.962 61.285 63.200 0.079 0.000 1.542 305 S HN 2.859 nan 8.310 nan 0.000 0.674 306 G N -0.478 108.378 108.800 0.094 0.000 2.143 306 G HA2 0.312 4.293 3.960 0.035 0.000 0.248 306 G HA3 0.312 4.293 3.960 0.035 0.000 0.248 306 G C 1.010 175.926 174.900 0.026 0.000 0.991 306 G CA 0.623 45.753 45.100 0.049 0.000 0.689 306 G HN 2.638 nan 8.290 nan 0.000 0.522 307 G N -2.694 106.114 108.800 0.013 0.000 2.403 307 G HA2 0.655 4.636 3.960 0.035 0.000 0.223 307 G HA3 0.655 4.636 3.960 0.035 0.000 0.223 307 G C -0.574 174.305 174.900 -0.034 0.000 1.287 307 G CA 0.883 45.979 45.100 -0.006 0.000 0.982 307 G HN 1.875 nan 8.290 nan 0.000 0.471 308 T N -0.978 113.553 114.554 -0.039 0.000 2.932 308 T HA 0.561 4.932 4.350 0.035 0.000 0.318 308 T C -1.146 173.531 174.700 -0.039 0.000 1.265 308 T CA 0.079 62.144 62.100 -0.058 0.000 1.036 308 T CB 1.862 70.693 68.868 -0.061 0.000 1.209 308 T HN 0.310 nan 8.240 nan 0.000 0.484 309 D N 2.006 122.382 120.400 -0.040 0.000 2.398 309 D HA 0.190 4.851 4.640 0.035 0.000 0.210 309 D C 0.694 177.024 176.300 0.050 0.000 1.094 309 D CA 0.273 54.270 54.000 -0.005 0.000 0.839 309 D CB 0.520 41.309 40.800 -0.018 0.000 0.963 309 D HN 0.670 nan 8.370 nan 0.000 0.506 310 N N -0.757 117.979 118.700 0.059 0.000 3.567 310 N HA -0.025 4.736 4.740 0.035 0.000 0.347 310 N C 0.951 176.543 175.510 0.136 0.000 1.553 310 N CA -0.337 52.809 53.050 0.160 0.000 0.636 310 N CB -0.211 38.451 38.487 0.290 0.000 2.483 310 N HN -0.154 nan 8.380 nan 0.000 0.608 311 H N -0.924 118.166 119.070 0.033 0.000 2.551 311 H HA 0.326 4.903 4.556 0.036 0.000 0.266 311 H C 0.061 175.401 175.328 0.021 0.000 0.964 311 H CA -0.063 55.995 56.048 0.017 0.000 1.180 311 H CB -0.410 29.372 29.762 0.033 0.000 1.408 311 H HN 0.516 nan 8.280 nan 0.000 0.563 312 L N -0.145 120.795 121.223 -0.472 0.000 2.350 312 L HA 0.683 5.045 4.340 0.035 0.000 0.260 312 L C -1.152 175.588 176.870 -0.218 0.000 1.015 312 L CA -1.602 53.001 54.840 -0.396 0.000 0.821 312 L CB 2.305 44.015 42.059 -0.582 0.000 1.370 312 L HN 0.026 nan 8.230 nan 0.000 0.416 313 L N 0.060 121.190 121.223 -0.156 0.000 2.415 313 L HA 0.845 5.206 4.340 0.035 0.000 0.256 313 L C -1.575 175.231 176.870 -0.106 0.000 1.010 313 L CA -0.806 53.965 54.840 -0.113 0.000 0.826 313 L CB 2.035 44.047 42.059 -0.079 0.000 1.405 313 L HN 0.664 nan 8.230 nan 0.000 0.410 314 L N 1.823 122.992 121.223 -0.090 0.000 2.381 314 L HA 0.672 5.033 4.340 0.035 0.000 0.274 314 L C -0.883 175.942 176.870 -0.074 0.000 0.988 314 L CA -0.905 53.883 54.840 -0.088 0.000 0.824 314 L CB 2.244 44.248 42.059 -0.090 0.000 1.263 314 L HN 0.495 nan 8.230 nan 0.000 0.410 315 V N 1.822 121.683 119.914 -0.087 0.000 2.432 315 V HA 0.137 4.278 4.120 0.035 0.000 0.275 315 V C -0.131 175.939 176.094 -0.039 0.000 1.043 315 V CA -0.444 61.812 62.300 -0.072 0.000 0.925 315 V CB 1.460 33.180 31.823 -0.171 0.000 0.985 315 V HN 0.610 nan 8.190 nan 0.000 0.466 316 D N 4.633 125.035 120.400 0.002 0.000 2.365 316 D HA 0.208 4.869 4.640 0.035 0.000 0.237 316 D C 0.621 176.958 176.300 0.062 0.000 1.190 316 D CA -0.046 53.962 54.000 0.014 0.000 0.867 316 D CB 1.125 41.936 40.800 0.018 0.000 1.050 316 D HN 0.452 nan 8.370 nan 0.000 0.491 317 L N 3.613 124.867 121.223 0.051 0.000 2.591 317 L HA 0.172 4.533 4.340 0.035 0.000 0.228 317 L C 2.331 179.247 176.870 0.077 0.000 1.133 317 L CA -0.122 54.771 54.840 0.088 0.000 0.880 317 L CB -0.013 42.083 42.059 0.061 0.000 1.033 317 L HN 0.279 nan 8.230 nan 0.000 0.450 318 R N 0.671 121.206 120.500 0.058 0.000 2.103 318 R HA -0.178 4.183 4.340 0.035 0.000 0.242 318 R C -0.411 175.919 176.300 0.049 0.000 1.142 318 R CA 1.574 57.704 56.100 0.049 0.000 0.960 318 R CB -1.513 28.812 30.300 0.043 0.000 0.858 318 R HN 0.306 nan 8.270 nan 0.000 0.439 319 P HA -0.134 nan 4.420 nan 0.000 0.221 319 P C 0.514 177.832 177.300 0.031 0.000 1.145 319 P CA 1.266 64.389 63.100 0.038 0.000 0.795 319 P CB 0.144 31.867 31.700 0.038 0.000 0.775 320 Q N -1.470 118.362 119.800 0.054 0.000 2.319 320 Q HA 0.112 4.473 4.340 0.035 0.000 0.202 320 Q C 0.207 176.235 176.000 0.047 0.000 0.896 320 Q CA 0.116 55.949 55.803 0.051 0.000 0.942 320 Q CB -0.382 28.417 28.738 0.101 0.000 1.083 320 Q HN 0.015 nan 8.270 nan 0.000 0.510 321 Q N -0.327 119.499 119.800 0.043 0.000 2.453 321 Q HA -0.208 4.153 4.340 0.035 0.000 0.294 321 Q C -1.002 175.022 176.000 0.040 0.000 1.295 321 Q CA 0.848 56.673 55.803 0.036 0.000 0.853 321 Q CB -2.019 26.735 28.738 0.027 0.000 1.193 321 Q HN 0.404 nan 8.270 nan 0.000 0.461 322 L N -0.057 121.195 121.223 0.049 0.000 2.342 322 L HA 0.523 4.884 4.340 0.035 0.000 0.271 322 L C 0.999 177.892 176.870 0.038 0.000 1.008 322 L CA -0.698 54.170 54.840 0.047 0.000 0.818 322 L CB 1.897 43.993 42.059 0.061 0.000 1.296 322 L HN 0.133 nan 8.230 nan 0.000 0.427 323 T N -1.659 112.913 114.554 0.031 0.000 2.899 323 T HA 0.240 4.611 4.350 0.035 0.000 0.284 323 T C 1.268 175.978 174.700 0.017 0.000 1.004 323 T CA -0.093 62.022 62.100 0.025 0.000 1.043 323 T CB 1.610 70.494 68.868 0.027 0.000 1.013 323 T HN 0.709 nan 8.240 nan 0.000 0.518 324 G N 0.332 109.136 108.800 0.007 0.000 2.442 324 G HA2 -0.224 3.757 3.960 0.035 0.000 0.219 324 G HA3 -0.224 3.757 3.960 0.035 0.000 0.219 324 G C 1.369 176.269 174.900 0.001 0.000 1.141 324 G CA 0.935 46.031 45.100 -0.006 0.000 0.763 324 G HN 0.853 nan 8.290 nan 0.000 0.554 325 K N -0.207 120.200 120.400 0.013 0.000 2.026 325 K HA -0.106 4.235 4.320 0.035 0.000 0.208 325 K C 2.576 179.188 176.600 0.019 0.000 1.048 325 K CA 1.767 58.066 56.287 0.020 0.000 0.929 325 K CB -0.334 32.187 32.500 0.034 0.000 0.713 325 K HN 0.271 nan 8.250 nan 0.000 0.439 326 T N 0.735 115.301 114.554 0.021 0.000 2.708 326 T HA -0.122 4.249 4.350 0.035 0.000 0.266 326 T C 1.858 176.569 174.700 0.019 0.000 1.037 326 T CA 1.360 63.473 62.100 0.022 0.000 1.146 326 T CB -0.323 68.561 68.868 0.026 0.000 0.865 326 T HN 0.429 nan 8.240 nan 0.000 0.435 327 A N 1.466 124.294 122.820 0.015 0.000 1.877 327 A HA -0.169 4.172 4.320 0.035 0.000 0.216 327 A C 2.230 179.812 177.584 -0.003 0.000 1.186 327 A CA 2.046 54.087 52.037 0.006 0.000 0.620 327 A CB -0.724 18.271 19.000 -0.010 0.000 0.822 327 A HN 0.654 nan 8.150 nan 0.000 0.443 328 E N 0.019 120.216 120.200 -0.005 0.000 2.058 328 E HA -0.292 4.079 4.350 0.035 0.000 0.194 328 E C 2.086 178.689 176.600 0.005 0.000 0.997 328 E CA 1.737 58.134 56.400 -0.005 0.000 0.801 328 E CB -0.201 29.497 29.700 -0.004 0.000 0.746 328 E HN 0.636 nan 8.360 nan 0.000 0.450 329 K N 0.285 120.691 120.400 0.010 0.000 2.002 329 K HA -0.141 4.200 4.320 0.035 0.000 0.209 329 K C 2.188 178.796 176.600 0.015 0.000 1.048 329 K CA 1.499 57.794 56.287 0.014 0.000 0.930 329 K CB -0.279 32.231 32.500 0.017 0.000 0.714 329 K HN 0.153 nan 8.250 nan 0.000 0.438 330 V N 1.394 121.317 119.914 0.016 0.000 2.427 330 V HA -0.173 3.968 4.120 0.035 0.000 0.248 330 V C 2.090 178.195 176.094 0.018 0.000 1.051 330 V CA 1.420 63.731 62.300 0.019 0.000 1.048 330 V CB -0.193 31.645 31.823 0.024 0.000 0.666 330 V HN 0.350 nan 8.190 nan 0.000 0.456 331 L N 0.132 121.362 121.223 0.012 0.000 2.083 331 L HA -0.190 4.171 4.340 0.035 0.000 0.209 331 L C 2.373 179.251 176.870 0.013 0.000 1.083 331 L CA 2.221 57.067 54.840 0.010 0.000 0.752 331 L CB -0.753 41.305 42.059 -0.003 0.000 0.899 331 L HN 0.449 nan 8.230 nan 0.000 0.433 332 D N 0.254 120.661 120.400 0.012 0.000 2.158 332 D HA -0.243 4.418 4.640 0.035 0.000 0.197 332 D C 1.975 178.285 176.300 0.017 0.000 0.995 332 D CA 1.328 55.337 54.000 0.014 0.000 0.846 332 D CB 0.099 40.907 40.800 0.013 0.000 0.941 332 D HN 0.334 nan 8.370 nan 0.000 0.456 333 E N -0.653 119.557 120.200 0.017 0.000 2.268 333 E HA -0.111 4.260 4.350 0.035 0.000 0.195 333 E C 1.947 178.558 176.600 0.019 0.000 0.995 333 E CA 1.101 57.511 56.400 0.018 0.000 0.836 333 E CB 0.210 29.920 29.700 0.018 0.000 0.763 333 E HN 0.465 nan 8.360 nan 0.000 0.491 334 V N -4.014 115.913 119.914 0.021 0.000 3.578 334 V HA 0.470 4.611 4.120 0.035 0.000 0.290 334 V C 1.089 177.198 176.094 0.025 0.000 1.376 334 V CA 0.411 62.725 62.300 0.024 0.000 1.083 334 V CB 0.435 32.274 31.823 0.026 0.000 0.911 334 V HN 0.212 nan 8.190 nan 0.000 0.433 335 G N 0.939 109.753 108.800 0.024 0.000 2.134 335 G HA2 -0.174 3.807 3.960 0.035 0.000 0.209 335 G HA3 -0.174 3.807 3.960 0.035 0.000 0.209 335 G C -0.218 174.700 174.900 0.029 0.000 0.993 335 G CA 0.122 45.238 45.100 0.026 0.000 0.669 335 G HN 0.580 nan 8.290 nan 0.000 0.519 336 I N 1.912 122.498 120.570 0.026 0.000 2.339 336 I HA 0.380 4.571 4.170 0.035 0.000 0.290 336 I C 0.070 176.195 176.117 0.014 0.000 0.994 336 I CA -0.540 60.775 61.300 0.024 0.000 1.191 336 I CB 1.822 39.835 38.000 0.022 0.000 1.343 336 I HN 0.014 nan 8.210 nan 0.000 0.458 337 T N 6.579 121.140 114.554 0.013 0.000 2.753 337 T HA 0.484 4.855 4.350 0.035 0.000 0.297 337 T C -0.004 174.695 174.700 -0.002 0.000 0.981 337 T CA -0.521 61.584 62.100 0.008 0.000 0.956 337 T CB 0.835 69.711 68.868 0.014 0.000 0.936 337 T HN 0.435 nan 8.240 nan 0.000 0.463 338 V N 1.188 121.097 119.914 -0.008 0.000 3.164 338 V HA 0.793 4.934 4.120 0.035 0.000 0.313 338 V C -0.970 175.116 176.094 -0.014 0.000 1.188 338 V CA -1.387 60.902 62.300 -0.018 0.000 1.058 338 V CB 2.395 34.196 31.823 -0.036 0.000 1.110 338 V HN 0.852 nan 8.190 nan 0.000 0.453 339 N N 0.174 118.863 118.700 -0.019 0.000 2.258 339 N HA 0.340 5.101 4.740 0.035 0.000 0.299 339 N C -0.736 174.755 175.510 -0.031 0.000 1.047 339 N CA -0.790 52.249 53.050 -0.019 0.000 0.814 339 N CB 2.568 41.048 38.487 -0.012 0.000 1.413 339 N HN 1.002 nan 8.380 nan 0.000 0.478 340 K N 1.375 121.758 120.400 -0.028 0.000 2.518 340 K HA 0.017 4.358 4.320 0.035 0.000 0.276 340 K C -0.951 175.619 176.600 -0.050 0.000 0.974 340 K CA 0.094 56.360 56.287 -0.035 0.000 0.986 340 K CB 0.256 32.742 32.500 -0.023 0.000 0.901 340 K HN 0.712 nan 8.250 nan 0.000 0.497 341 N N 0.382 119.048 118.700 -0.056 0.000 2.406 341 N HA 0.058 4.819 4.740 0.035 0.000 0.283 341 N C -1.709 173.760 175.510 -0.068 0.000 1.074 341 N CA -0.445 52.564 53.050 -0.068 0.000 0.916 341 N CB 2.245 40.692 38.487 -0.066 0.000 1.639 341 N HN 0.738 nan 8.380 nan 0.000 0.485 342 T N 2.463 116.970 114.554 -0.078 0.000 2.946 342 T HA 0.298 4.669 4.350 0.035 0.000 0.311 342 T C 0.354 175.010 174.700 -0.074 0.000 1.063 342 T CA -0.171 61.888 62.100 -0.069 0.000 1.139 342 T CB -0.130 68.694 68.868 -0.074 0.000 0.994 342 T HN 0.387 nan 8.240 nan 0.000 0.547 343 I N 2.468 122.991 120.570 -0.078 0.000 2.707 343 I HA 0.651 4.842 4.170 0.035 0.000 0.309 343 I C -2.664 173.364 176.117 -0.148 0.000 1.001 343 I CA -3.462 57.764 61.300 -0.123 0.000 1.129 343 I CB 1.444 39.366 38.000 -0.130 0.000 1.308 343 I HN 0.359 nan 8.210 nan 0.000 0.466 344 P HA 0.002 nan 4.420 nan 0.000 0.262 344 P C -1.206 175.986 177.300 -0.181 0.000 1.182 344 P CA 0.748 63.577 63.100 -0.452 0.000 0.761 344 P CB -0.222 31.222 31.700 -0.427 0.000 0.795 345 Y N -0.628 119.621 120.300 -0.085 0.000 3.929 345 Y HA -0.266 4.305 4.550 0.036 0.000 0.225 345 Y C 0.834 176.741 175.900 0.012 0.000 1.200 345 Y CA 0.317 58.429 58.100 0.020 0.000 1.791 345 Y CB -2.451 36.020 38.460 0.018 0.000 1.561 345 Y HN 0.390 nan 8.280 nan 0.000 0.657 346 D N 2.225 122.658 120.400 0.054 0.000 2.487 346 D HA 0.005 4.666 4.640 0.035 0.000 0.243 346 D C -0.766 175.570 176.300 0.059 0.000 1.154 346 D CA -0.765 53.259 54.000 0.039 0.000 0.876 346 D CB 1.040 41.841 40.800 0.000 0.000 1.161 346 D HN 0.189 nan 8.370 nan 0.000 0.478 347 P HA 0.011 nan 4.420 nan 0.000 0.241 347 P C -0.044 177.283 177.300 0.045 0.000 1.191 347 P CA 0.446 63.579 63.100 0.056 0.000 0.771 347 P CB 0.635 32.366 31.700 0.052 0.000 0.929 348 E N 0.470 120.693 120.200 0.038 0.000 2.227 348 E HA 0.247 4.618 4.350 0.035 0.000 0.268 348 E C 0.403 177.029 176.600 0.042 0.000 0.990 348 E CA -0.489 55.935 56.400 0.040 0.000 0.856 348 E CB 1.339 31.060 29.700 0.035 0.000 1.159 348 E HN 0.048 nan 8.360 nan 0.000 0.401 349 S N 1.110 116.850 115.700 0.066 0.000 2.584 349 S HA 0.093 4.585 4.470 0.035 0.000 0.270 349 S C -1.596 173.039 174.600 0.058 0.000 1.346 349 S CA -0.897 57.361 58.200 0.096 0.000 1.018 349 S CB 0.649 63.956 63.200 0.178 0.000 0.899 349 S HN 0.259 nan 8.310 nan 0.000 0.542 350 P HA -0.019 nan 4.420 nan 0.000 0.228 350 P C 0.585 177.708 177.300 -0.295 0.000 1.151 350 P CA 1.023 64.007 63.100 -0.195 0.000 0.770 350 P CB -0.217 31.282 31.700 -0.334 0.000 0.786 351 F N -1.538 118.401 119.950 -0.019 0.000 2.776 351 F HA 0.035 4.583 4.527 0.035 0.000 0.300 351 F C 2.108 177.901 175.800 -0.011 0.000 1.116 351 F CA 0.363 58.354 58.000 -0.016 0.000 1.375 351 F CB -0.151 38.841 39.000 -0.014 0.000 1.109 351 F HN -0.259 nan 8.300 nan 0.000 0.585 352 V N -1.915 118.079 119.914 0.133 0.000 3.001 352 V HA 0.168 4.309 4.120 0.035 0.000 0.228 352 V C 0.580 176.695 176.094 0.034 0.000 1.204 352 V CA 0.881 63.229 62.300 0.079 0.000 1.247 352 V CB 0.007 31.876 31.823 0.075 0.000 1.093 352 V HN 0.360 nan 8.190 nan 0.000 0.504 353 T N -0.889 113.678 114.554 0.022 0.000 0.541 353 T HA -0.222 4.149 4.350 0.035 0.000 0.774 353 T C 0.156 174.858 174.700 0.004 0.000 0.992 353 T CA 0.357 62.456 62.100 -0.003 0.000 4.077 353 T CB -1.466 67.385 68.868 -0.028 0.000 2.303 353 T HN 0.339 nan 8.240 nan 0.000 0.398 354 S N 0.976 116.674 115.700 -0.004 0.000 2.593 354 S HA 0.577 5.068 4.470 0.035 0.000 0.236 354 S C 0.775 175.369 174.600 -0.010 0.000 0.991 354 S CA -0.018 58.183 58.200 0.002 0.000 0.963 354 S CB 0.592 63.797 63.200 0.009 0.000 0.865 354 S HN 1.218 nan 8.310 nan 0.000 0.488 355 G N 1.527 110.311 108.800 -0.026 0.000 2.680 355 G HA2 0.732 4.713 3.960 0.035 0.000 0.290 355 G HA3 0.732 4.713 3.960 0.035 0.000 0.290 355 G C -1.203 173.667 174.900 -0.050 0.000 1.355 355 G CA -0.902 44.173 45.100 -0.042 0.000 0.903 355 G HN 0.308 nan 8.290 nan 0.000 0.474 356 I N -1.903 118.626 120.570 -0.068 0.000 2.608 356 I HA 0.753 4.944 4.170 0.035 0.000 0.295 356 I C -0.380 175.688 176.117 -0.081 0.000 1.049 356 I CA -1.219 60.037 61.300 -0.073 0.000 1.063 356 I CB 2.496 40.446 38.000 -0.085 0.000 1.248 356 I HN 0.451 nan 8.210 nan 0.000 0.424 357 R N 5.664 126.123 120.500 -0.069 0.000 2.407 357 R HA 0.781 5.142 4.340 0.035 0.000 0.303 357 R C -1.541 174.721 176.300 -0.063 0.000 0.981 357 R CA -0.569 55.488 56.100 -0.071 0.000 0.905 357 R CB 1.385 31.648 30.300 -0.062 0.000 1.099 357 R HN 0.822 nan 8.270 nan 0.000 0.459 358 I N 2.422 122.948 120.570 -0.073 0.000 2.619 358 I HA 0.452 4.643 4.170 0.035 0.000 0.292 358 I C -0.129 175.951 176.117 -0.062 0.000 1.100 358 I CA -0.816 60.449 61.300 -0.060 0.000 1.043 358 I CB 2.504 40.461 38.000 -0.071 0.000 1.239 358 I HN 0.787 nan 8.210 nan 0.000 0.420 359 G N 1.347 110.132 108.800 -0.025 0.000 2.612 359 G HA2 0.509 4.490 3.960 0.035 0.000 0.298 359 G HA3 0.509 4.490 3.960 0.035 0.000 0.298 359 G C 0.070 174.987 174.900 0.028 0.000 1.336 359 G CA -0.287 44.810 45.100 -0.004 0.000 0.953 359 G HN 0.590 nan 8.290 nan 0.000 0.482 360 T N -2.038 112.546 114.554 0.051 0.000 3.054 360 T HA 0.376 4.747 4.350 0.035 0.000 0.255 360 T C 2.122 176.855 174.700 0.055 0.000 1.035 360 T CA 1.176 63.302 62.100 0.044 0.000 0.941 360 T CB 0.701 69.591 68.868 0.037 0.000 1.026 360 T HN 0.727 nan 8.240 nan 0.000 0.533 361 A N 1.936 124.809 122.820 0.088 0.000 1.883 361 A HA 0.254 4.595 4.320 0.035 0.000 0.217 361 A C 2.702 180.378 177.584 0.154 0.000 1.186 361 A CA 1.823 53.931 52.037 0.118 0.000 0.624 361 A CB -1.352 17.725 19.000 0.128 0.000 0.822 361 A HN 0.721 nan 8.150 nan 0.000 0.444 362 A N -0.126 122.715 122.820 0.035 0.000 1.855 362 A HA 0.013 4.354 4.320 0.035 0.000 0.215 362 A C 2.340 179.998 177.584 0.124 0.000 1.191 362 A CA 2.296 54.318 52.037 -0.025 0.000 0.613 362 A CB -1.336 17.502 19.000 -0.269 0.000 0.829 362 A HN 1.144 nan 8.150 nan 0.000 0.442 363 V N -2.325 117.569 119.914 -0.032 0.000 2.490 363 V HA -0.183 3.959 4.120 0.035 0.000 0.250 363 V C 2.163 178.198 176.094 -0.098 0.000 1.061 363 V CA 2.660 64.775 62.300 -0.308 0.000 1.064 363 V CB -1.935 29.608 31.823 -0.467 0.000 0.670 363 V HN 0.430 nan 8.190 nan 0.000 0.461 364 T N 0.551 115.163 114.554 0.097 0.000 2.746 364 T HA -0.163 4.208 4.350 0.035 0.000 0.267 364 T C 1.957 176.853 174.700 0.327 0.000 1.039 364 T CA 2.257 64.483 62.100 0.210 0.000 1.142 364 T CB -0.677 68.267 68.868 0.126 0.000 0.866 364 T HN 0.644 nan 8.240 nan 0.000 0.444 365 T N 1.855 116.636 114.554 0.378 0.000 2.759 365 T HA -0.095 4.276 4.350 0.035 0.000 0.269 365 T C 1.940 176.729 174.700 0.148 0.000 1.042 365 T CA 1.017 63.246 62.100 0.216 0.000 1.140 365 T CB -0.202 68.784 68.868 0.197 0.000 0.864 365 T HN 0.364 nan 8.240 nan 0.000 0.455 366 R N 0.200 120.773 120.500 0.122 0.000 2.339 366 R HA 0.152 4.513 4.340 0.035 0.000 0.199 366 R C 1.748 178.157 176.300 0.181 0.000 1.018 366 R CA 0.560 56.687 56.100 0.046 0.000 1.036 366 R CB -0.015 30.203 30.300 -0.136 0.000 0.899 366 R HN 0.512 nan 8.270 nan 0.000 0.473 367 G N 0.208 109.143 108.800 0.224 0.000 2.159 367 G HA2 -0.270 3.711 3.960 0.035 0.000 0.227 367 G HA3 -0.270 3.711 3.960 0.035 0.000 0.227 367 G C 0.180 175.283 174.900 0.338 0.000 0.986 367 G CA -0.589 44.658 45.100 0.244 0.000 0.651 367 G HN 0.270 nan 8.290 nan 0.000 0.523 368 F N 0.989 120.980 119.950 0.069 0.000 2.563 368 F HA 0.425 4.974 4.527 0.037 0.000 0.363 368 F C 1.511 177.339 175.800 0.047 0.000 1.123 368 F CA 0.330 58.361 58.000 0.052 0.000 1.307 368 F CB 0.927 39.959 39.000 0.054 0.000 1.115 368 F HN 0.233 nan 8.300 nan 0.000 0.592 369 G N 2.034 110.928 108.800 0.157 0.000 3.251 369 G HA2 0.409 4.390 3.960 0.035 0.000 0.248 369 G HA3 0.409 4.390 3.960 0.035 0.000 0.248 369 G C 0.524 175.463 174.900 0.064 0.000 1.320 369 G CA -0.835 44.322 45.100 0.094 0.000 0.982 369 G HN 0.570 nan 8.290 nan 0.000 0.575 370 L N -0.079 121.167 121.223 0.039 0.000 2.042 370 L HA -0.091 4.270 4.340 0.035 0.000 0.210 370 L C 2.818 179.698 176.870 0.016 0.000 1.076 370 L CA 1.201 56.059 54.840 0.029 0.000 0.749 370 L CB -0.366 41.705 42.059 0.020 0.000 0.893 370 L HN 0.378 nan 8.230 nan 0.000 0.432 371 E N 0.455 120.654 120.200 -0.002 0.000 2.085 371 E HA -0.232 4.140 4.350 0.035 0.000 0.194 371 E C 2.104 178.683 176.600 -0.037 0.000 0.994 371 E CA 1.347 57.734 56.400 -0.021 0.000 0.801 371 E CB -0.179 29.499 29.700 -0.037 0.000 0.743 371 E HN 0.505 nan 8.360 nan 0.000 0.453 372 E N -0.105 120.059 120.200 -0.060 0.000 2.106 372 E HA -0.084 4.287 4.350 0.035 0.000 0.192 372 E C 1.978 178.595 176.600 0.030 0.000 0.984 372 E CA 0.710 57.050 56.400 -0.100 0.000 0.806 372 E CB -0.122 29.412 29.700 -0.275 0.000 0.750 372 E HN 0.127 nan 8.360 nan 0.000 0.458 373 M N 0.834 120.474 119.600 0.067 0.000 2.080 373 M HA -0.155 4.346 4.480 0.035 0.000 0.260 373 M C 1.394 177.725 176.300 0.053 0.000 1.068 373 M CA 1.453 56.799 55.300 0.078 0.000 1.109 373 M CB -0.973 31.667 32.600 0.067 0.000 1.342 373 M HN 0.042 nan 8.290 nan 0.000 0.405 374 D N 0.110 120.531 120.400 0.034 0.000 2.123 374 D HA -0.191 4.471 4.640 0.035 0.000 0.196 374 D C 2.010 178.329 176.300 0.031 0.000 0.992 374 D CA 1.464 55.482 54.000 0.030 0.000 0.833 374 D CB -0.234 40.576 40.800 0.017 0.000 0.954 374 D HN 0.411 nan 8.370 nan 0.000 0.455 375 E N 0.534 120.744 120.200 0.016 0.000 2.072 375 E HA -0.077 4.294 4.350 0.035 0.000 0.191 375 E C 2.139 178.762 176.600 0.038 0.000 0.985 375 E CA 0.629 57.037 56.400 0.014 0.000 0.801 375 E CB -0.361 29.327 29.700 -0.020 0.000 0.750 375 E HN 0.273 nan 8.360 nan 0.000 0.452 376 I N 0.627 121.231 120.570 0.056 0.000 2.163 376 I HA -0.312 3.879 4.170 0.035 0.000 0.243 376 I C 2.405 178.559 176.117 0.062 0.000 1.085 376 I CA 1.226 62.571 61.300 0.076 0.000 1.347 376 I CB -0.463 37.603 38.000 0.111 0.000 1.044 376 I HN 0.230 nan 8.210 nan 0.000 0.408 377 A N 0.644 123.502 122.820 0.064 0.000 1.908 377 A HA -0.189 4.152 4.320 0.035 0.000 0.218 377 A C 2.528 180.181 177.584 0.116 0.000 1.181 377 A CA 1.963 54.050 52.037 0.083 0.000 0.627 377 A CB -0.839 18.215 19.000 0.089 0.000 0.818 377 A HN 0.454 nan 8.150 nan 0.000 0.445 378 A N -0.168 122.702 122.820 0.085 0.000 1.930 378 A HA -0.037 4.304 4.320 0.035 0.000 0.217 378 A C 2.106 179.739 177.584 0.081 0.000 1.175 378 A CA 1.445 53.529 52.037 0.078 0.000 0.627 378 A CB -0.571 18.457 19.000 0.048 0.000 0.815 378 A HN 0.503 nan 8.150 nan 0.000 0.443 379 I N -0.308 120.303 120.570 0.068 0.000 2.179 379 I HA -0.252 3.939 4.170 0.035 0.000 0.242 379 I C 2.277 178.441 176.117 0.079 0.000 1.088 379 I CA 1.281 62.619 61.300 0.062 0.000 1.357 379 I CB -0.354 37.676 38.000 0.051 0.000 1.051 379 I HN 0.289 nan 8.210 nan 0.000 0.409 380 I N 0.805 121.423 120.570 0.080 0.000 2.163 380 I HA -0.238 3.953 4.170 0.035 0.000 0.243 380 I C 2.719 178.967 176.117 0.219 0.000 1.085 380 I CA 1.678 63.021 61.300 0.072 0.000 1.347 380 I CB -1.007 36.964 38.000 -0.047 0.000 1.044 380 I HN 0.286 nan 8.210 nan 0.000 0.408 381 G N 1.260 110.260 108.800 0.334 0.000 2.491 381 G HA2 -0.306 3.675 3.960 0.035 0.000 0.218 381 G HA3 -0.306 3.675 3.960 0.035 0.000 0.218 381 G C 1.653 176.654 174.900 0.169 0.000 1.180 381 G CA 0.992 46.297 45.100 0.341 0.000 0.774 381 G HN 0.292 nan 8.290 nan 0.000 0.562 382 L N 0.674 121.964 121.223 0.112 0.000 2.013 382 L HA -0.077 4.284 4.340 0.035 0.000 0.212 382 L C 2.898 179.812 176.870 0.074 0.000 1.073 382 L CA 1.707 56.589 54.840 0.070 0.000 0.753 382 L CB -0.578 41.513 42.059 0.054 0.000 0.890 382 L HN 0.102 nan 8.230 nan 0.000 0.432 383 V N -0.465 119.501 119.914 0.087 0.000 2.283 383 V HA -0.255 3.886 4.120 0.035 0.000 0.243 383 V C 2.457 178.605 176.094 0.090 0.000 1.039 383 V CA 1.960 64.304 62.300 0.074 0.000 1.016 383 V CB -0.481 31.377 31.823 0.059 0.000 0.650 383 V HN 0.438 nan 8.190 nan 0.000 0.449 384 L N -0.611 120.700 121.223 0.146 0.000 2.291 384 L HA -0.066 4.295 4.340 0.035 0.000 0.214 384 L C 2.174 179.126 176.870 0.138 0.000 1.120 384 L CA 1.178 56.121 54.840 0.172 0.000 0.799 384 L CB -0.451 41.781 42.059 0.289 0.000 0.925 384 L HN 0.300 nan 8.230 nan 0.000 0.446 385 K N 0.189 120.652 120.400 0.104 0.000 2.404 385 K HA 0.061 4.402 4.320 0.035 0.000 0.194 385 K C -0.049 176.570 176.600 0.031 0.000 1.023 385 K CA 0.284 56.594 56.287 0.039 0.000 1.094 385 K CB 0.210 32.707 32.500 -0.004 0.000 0.841 385 K HN 0.286 nan 8.250 nan 0.000 0.523 386 N N -0.176 118.549 118.700 0.042 0.000 2.628 386 N HA -0.023 4.738 4.740 0.035 0.000 0.299 386 N C 0.488 176.017 175.510 0.033 0.000 1.834 386 N CA -0.090 52.979 53.050 0.031 0.000 0.871 386 N CB 1.407 39.911 38.487 0.027 0.000 1.377 386 N HN -0.109 nan 8.380 nan 0.000 0.493 387 V N -2.726 117.210 119.914 0.037 0.000 2.867 387 V HA 0.054 4.195 4.120 0.035 0.000 0.260 387 V C 1.618 177.727 176.094 0.026 0.000 1.099 387 V CA 1.947 64.268 62.300 0.034 0.000 1.122 387 V CB -0.573 31.273 31.823 0.037 0.000 0.708 387 V HN 0.334 nan 8.190 nan 0.000 0.490 388 G N -0.253 108.560 108.800 0.022 0.000 3.284 388 G HA2 0.225 4.207 3.960 0.035 0.000 0.236 388 G HA3 0.225 4.207 3.960 0.035 0.000 0.236 388 G C 0.522 175.432 174.900 0.016 0.000 1.158 388 G CA 0.635 45.746 45.100 0.018 0.000 0.774 388 G HN 0.568 nan 8.290 nan 0.000 0.545 389 S N 0.322 116.032 115.700 0.018 0.000 2.520 389 S HA 0.326 4.817 4.470 0.035 0.000 0.324 389 S C 1.013 175.623 174.600 0.016 0.000 1.069 389 S CA -0.567 57.643 58.200 0.016 0.000 1.121 389 S CB 0.911 64.121 63.200 0.016 0.000 0.971 389 S HN 0.144 nan 8.310 nan 0.000 0.463 390 E N 3.392 123.601 120.200 0.014 0.000 2.153 390 E HA -0.202 4.169 4.350 0.035 0.000 0.194 390 E C 2.145 178.754 176.600 0.014 0.000 0.988 390 E CA 1.281 57.689 56.400 0.014 0.000 0.811 390 E CB -0.094 29.614 29.700 0.013 0.000 0.746 390 E HN 0.973 nan 8.360 nan 0.000 0.466 391 Q N 0.370 120.178 119.800 0.013 0.000 2.084 391 Q HA -0.071 4.290 4.340 0.035 0.000 0.202 391 Q C 2.134 178.143 176.000 0.015 0.000 0.978 391 Q CA 1.651 57.462 55.803 0.013 0.000 0.844 391 Q CB -0.395 28.349 28.738 0.011 0.000 0.898 391 Q HN 0.128 nan 8.270 nan 0.000 0.426 392 A N 1.947 124.777 122.820 0.017 0.000 1.902 392 A HA -0.101 4.241 4.320 0.035 0.000 0.217 392 A C 2.288 179.886 177.584 0.023 0.000 1.181 392 A CA 1.395 53.444 52.037 0.020 0.000 0.623 392 A CB -0.730 18.283 19.000 0.023 0.000 0.818 392 A HN 0.390 nan 8.150 nan 0.000 0.443 393 L N -0.971 120.265 121.223 0.022 0.000 2.093 393 L HA -0.176 4.186 4.340 0.035 0.000 0.208 393 L C 2.637 179.520 176.870 0.021 0.000 1.085 393 L CA 1.699 56.553 54.840 0.023 0.000 0.755 393 L CB -0.530 41.542 42.059 0.022 0.000 0.904 393 L HN 0.471 nan 8.230 nan 0.000 0.435 394 E N 0.796 121.007 120.200 0.018 0.000 2.072 394 E HA -0.259 4.112 4.350 0.035 0.000 0.191 394 E C 2.008 178.618 176.600 0.017 0.000 0.985 394 E CA 1.422 57.831 56.400 0.017 0.000 0.801 394 E CB -0.010 29.699 29.700 0.014 0.000 0.750 394 E HN 0.415 nan 8.360 nan 0.000 0.452 395 E N -0.279 119.931 120.200 0.017 0.000 2.058 395 E HA -0.246 4.126 4.350 0.035 0.000 0.194 395 E C 1.967 178.579 176.600 0.020 0.000 0.997 395 E CA 1.253 57.663 56.400 0.017 0.000 0.801 395 E CB -0.303 29.406 29.700 0.016 0.000 0.746 395 E HN 0.323 nan 8.360 nan 0.000 0.450 396 A N 1.462 124.296 122.820 0.024 0.000 1.892 396 A HA -0.248 4.093 4.320 0.035 0.000 0.218 396 A C 2.240 179.840 177.584 0.026 0.000 1.188 396 A CA 1.819 53.873 52.037 0.028 0.000 0.631 396 A CB -0.691 18.329 19.000 0.032 0.000 0.822 396 A HN 0.259 nan 8.150 nan 0.000 0.447 397 R N -0.636 119.878 120.500 0.024 0.000 2.083 397 R HA -0.200 4.161 4.340 0.035 0.000 0.237 397 R C 2.466 178.779 176.300 0.021 0.000 1.137 397 R CA 1.997 58.110 56.100 0.023 0.000 0.951 397 R CB -0.291 30.021 30.300 0.020 0.000 0.851 397 R HN 0.733 nan 8.270 nan 0.000 0.434 398 Q N -0.601 119.210 119.800 0.018 0.000 2.119 398 Q HA -0.153 4.208 4.340 0.035 0.000 0.201 398 Q C 2.161 178.169 176.000 0.014 0.000 0.972 398 Q CA 1.445 57.258 55.803 0.016 0.000 0.847 398 Q CB 0.017 28.762 28.738 0.013 0.000 0.903 398 Q HN 0.322 nan 8.270 nan 0.000 0.433 399 R N -0.238 120.271 120.500 0.015 0.000 2.092 399 R HA -0.071 4.290 4.340 0.035 0.000 0.231 399 R C 2.299 178.609 176.300 0.017 0.000 1.119 399 R CA 0.981 57.089 56.100 0.012 0.000 0.970 399 R CB -0.206 30.103 30.300 0.015 0.000 0.864 399 R HN 0.069 nan 8.270 nan 0.000 0.440 400 V N 1.104 121.035 119.914 0.028 0.000 2.295 400 V HA -0.250 3.892 4.120 0.035 0.000 0.246 400 V C 2.444 178.559 176.094 0.035 0.000 1.049 400 V CA 2.010 64.335 62.300 0.042 0.000 1.024 400 V CB -0.714 31.136 31.823 0.043 0.000 0.648 400 V HN 0.408 nan 8.190 nan 0.000 0.447 401 A N 0.060 122.894 122.820 0.024 0.000 1.908 401 A HA -0.189 4.152 4.320 0.035 0.000 0.218 401 A C 2.425 180.017 177.584 0.014 0.000 1.181 401 A CA 2.252 54.301 52.037 0.020 0.000 0.627 401 A CB -0.829 18.184 19.000 0.022 0.000 0.818 401 A HN 0.602 nan 8.150 nan 0.000 0.445 402 A N -0.534 122.290 122.820 0.006 0.000 1.933 402 A HA -0.045 4.296 4.320 0.035 0.000 0.218 402 A C 2.172 179.737 177.584 -0.032 0.000 1.175 402 A CA 1.523 53.554 52.037 -0.009 0.000 0.628 402 A CB -0.517 18.474 19.000 -0.015 0.000 0.814 402 A HN 0.489 nan 8.150 nan 0.000 0.444 403 L N -0.450 120.753 121.223 -0.033 0.000 2.072 403 L HA -0.114 4.247 4.340 0.035 0.000 0.205 403 L C 2.825 179.696 176.870 0.002 0.000 1.079 403 L CA 1.762 56.550 54.840 -0.087 0.000 0.752 403 L CB -0.463 41.569 42.059 -0.044 0.000 0.906 403 L HN 0.644 nan 8.230 nan 0.000 0.436 404 T N -4.273 110.311 114.554 0.050 0.000 3.065 404 T HA 0.028 4.399 4.350 0.035 0.000 0.252 404 T C 0.541 175.213 174.700 -0.048 0.000 1.099 404 T CA 0.175 62.266 62.100 -0.015 0.000 1.063 404 T CB 0.027 68.819 68.868 -0.127 0.000 0.948 404 T HN 0.509 nan 8.240 nan 0.000 0.506 405 D N 0.000 120.414 120.400 0.023 0.000 6.856 405 D HA 0.000 4.661 4.640 0.035 0.000 0.175 405 D CA 0.000 54.042 54.000 0.069 0.000 0.868 405 D CB 0.000 40.861 40.800 0.101 0.000 0.688 405 D HN 0.000 nan 8.370 nan 0.000 0.683