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 2vms_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKYLPQQDPQ VFAAIEQERK RQHAKIELIA SENFVSRAVM EAQGSVLTNK DATA SEQUENCE YAEGYPGRRA 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 0.000 176.212 176.300 -0.147 0.000 1.140 1 M CA 0.000 55.295 55.300 -0.009 0.000 0.988 1 M CB 0.000 32.641 32.600 0.068 0.000 1.302 2 K N 0.729 121.010 120.400 -0.199 0.000 2.362 2 K HA 0.233 4.573 4.320 0.033 0.000 0.203 2 K C 0.675 176.979 176.600 -0.493 0.000 1.198 2 K CA 0.665 56.701 56.287 -0.417 0.000 0.908 2 K CB 0.463 32.593 32.500 -0.617 0.000 1.236 2 K HN 0.653 nan 8.250 nan 0.000 0.487 3 Y N 0.507 120.732 120.300 -0.124 0.000 2.436 3 Y HA 0.042 4.599 4.550 0.013 0.000 0.288 3 Y C 1.867 177.687 175.900 -0.133 0.000 1.112 3 Y CA 0.095 58.129 58.100 -0.111 0.000 1.220 3 Y CB -0.019 38.397 38.460 -0.072 0.000 1.073 3 Y HN 0.045 nan 8.280 nan 0.000 0.552 4 L N 1.514 122.732 121.223 -0.008 0.000 2.046 4 L HA -0.063 4.297 4.340 0.033 0.000 0.208 4 L C -0.915 175.833 176.870 -0.204 0.000 1.077 4 L CA 1.922 56.732 54.840 -0.049 0.000 0.747 4 L CB -1.554 40.526 42.059 0.034 0.000 0.896 4 L HN -0.010 nan 8.230 nan 0.000 0.432 5 P HA -0.202 nan 4.420 nan 0.000 0.216 5 P C 1.401 178.534 177.300 -0.278 0.000 1.150 5 P CA 1.348 63.992 63.100 -0.760 0.000 0.837 5 P CB 0.087 31.136 31.700 -1.085 0.000 0.786 6 Q N -0.468 119.211 119.800 -0.200 0.000 2.089 6 Q HA -0.142 4.218 4.340 0.033 0.000 0.195 6 Q C 2.354 178.331 176.000 -0.039 0.000 0.963 6 Q CA 1.414 57.160 55.803 -0.096 0.000 0.834 6 Q CB -0.834 27.855 28.738 -0.082 0.000 0.906 6 Q HN 0.001 nan 8.270 nan 0.000 0.452 7 Q N 0.279 120.068 119.800 -0.019 0.000 2.050 7 Q HA -0.077 4.283 4.340 0.033 0.000 0.202 7 Q C -0.295 175.711 176.000 0.010 0.000 0.980 7 Q CA 1.660 57.468 55.803 0.007 0.000 0.840 7 Q CB 0.255 29.007 28.738 0.023 0.000 0.898 7 Q HN 0.224 nan 8.270 nan 0.000 0.424 8 D N -1.703 118.707 120.400 0.017 0.000 2.429 8 D HA 0.196 4.856 4.640 0.033 0.000 0.255 8 D C -2.260 174.092 176.300 0.086 0.000 1.257 8 D CA -1.740 52.288 54.000 0.046 0.000 0.890 8 D CB 1.356 42.188 40.800 0.054 0.000 1.267 8 D HN -0.025 nan 8.370 nan 0.000 0.521 9 P HA -0.152 nan 4.420 nan 0.000 0.216 9 P C 1.442 178.824 177.300 0.137 0.000 1.153 9 P CA 1.234 64.408 63.100 0.124 0.000 0.858 9 P CB 0.558 32.303 31.700 0.074 0.000 0.789 10 Q N -0.782 119.069 119.800 0.084 0.000 2.061 10 Q HA -0.123 4.237 4.340 0.033 0.000 0.204 10 Q C 2.123 178.162 176.000 0.064 0.000 0.984 10 Q CA 1.460 57.300 55.803 0.061 0.000 0.846 10 Q CB -0.812 27.949 28.738 0.039 0.000 0.902 10 Q HN 0.105 nan 8.270 nan 0.000 0.421 11 V N 0.358 120.321 119.914 0.082 0.000 2.358 11 V HA -0.224 3.916 4.120 0.033 0.000 0.246 11 V C 1.902 178.063 176.094 0.111 0.000 1.047 11 V CA 1.563 63.910 62.300 0.078 0.000 1.035 11 V CB -0.578 31.290 31.823 0.075 0.000 0.658 11 V HN 0.312 nan 8.190 nan 0.000 0.452 12 F N 1.704 121.657 119.950 0.004 0.000 2.095 12 F HA -0.196 4.340 4.527 0.016 0.000 0.298 12 F C 2.301 178.102 175.800 0.001 0.000 1.104 12 F CA 1.429 59.430 58.000 0.003 0.000 1.232 12 F CB -0.715 38.285 39.000 0.001 0.000 0.987 12 F HN 0.084 nan 8.300 nan 0.000 0.475 13 A N 0.320 123.110 122.820 -0.050 0.000 1.908 13 A HA -0.117 4.222 4.320 0.033 0.000 0.218 13 A C 2.437 179.928 177.584 -0.154 0.000 1.181 13 A CA 2.146 54.099 52.037 -0.140 0.000 0.627 13 A CB -1.608 17.381 19.000 -0.018 0.000 0.818 13 A HN 0.518 nan 8.150 nan 0.000 0.445 14 A N -0.295 122.474 122.820 -0.084 0.000 1.898 14 A HA -0.026 4.314 4.320 0.033 0.000 0.216 14 A C 2.129 179.660 177.584 -0.089 0.000 1.181 14 A CA 1.418 53.416 52.037 -0.065 0.000 0.620 14 A CB -0.561 18.424 19.000 -0.025 0.000 0.819 14 A HN 0.499 nan 8.150 nan 0.000 0.442 15 I N -0.393 120.111 120.570 -0.110 0.000 2.179 15 I HA -0.214 3.976 4.170 0.033 0.000 0.242 15 I C 2.440 178.447 176.117 -0.183 0.000 1.088 15 I CA 1.253 62.486 61.300 -0.112 0.000 1.357 15 I CB -0.351 37.609 38.000 -0.066 0.000 1.051 15 I HN 0.286 nan 8.210 nan 0.000 0.409 16 E N 0.622 120.608 120.200 -0.356 0.000 2.110 16 E HA -0.247 4.123 4.350 0.033 0.000 0.193 16 E C 2.145 178.630 176.600 -0.193 0.000 0.988 16 E CA 1.198 57.381 56.400 -0.361 0.000 0.804 16 E CB -0.230 29.108 29.700 -0.604 0.000 0.745 16 E HN 0.595 nan 8.360 nan 0.000 0.458 17 Q N 0.253 119.962 119.800 -0.152 0.000 2.050 17 Q HA -0.209 4.151 4.340 0.033 0.000 0.202 17 Q C 2.161 178.130 176.000 -0.052 0.000 0.980 17 Q CA 1.650 57.403 55.803 -0.083 0.000 0.840 17 Q CB -0.113 28.587 28.738 -0.063 0.000 0.898 17 Q HN 0.095 nan 8.270 nan 0.000 0.424 18 E N 1.038 121.208 120.200 -0.049 0.000 2.077 18 E HA -0.206 4.164 4.350 0.033 0.000 0.193 18 E C 1.816 178.414 176.600 -0.004 0.000 0.989 18 E CA 1.348 57.738 56.400 -0.016 0.000 0.800 18 E CB -0.072 29.620 29.700 -0.012 0.000 0.746 18 E HN 0.159 nan 8.360 nan 0.000 0.452 19 R N 0.113 120.595 120.500 -0.031 0.000 2.083 19 R HA -0.134 4.226 4.340 0.033 0.000 0.237 19 R C 2.136 178.429 176.300 -0.012 0.000 1.137 19 R CA 1.950 58.035 56.100 -0.024 0.000 0.951 19 R CB -0.052 30.213 30.300 -0.058 0.000 0.851 19 R HN 0.076 nan 8.270 nan 0.000 0.434 20 K N -0.379 120.007 120.400 -0.023 0.000 2.103 20 K HA -0.103 4.237 4.320 0.033 0.000 0.204 20 K C 2.232 178.860 176.600 0.046 0.000 1.052 20 K CA 0.985 57.275 56.287 0.005 0.000 0.945 20 K CB -0.136 32.352 32.500 -0.019 0.000 0.722 20 K HN 0.105 nan 8.250 nan 0.000 0.443 21 R N 1.486 122.003 120.500 0.028 0.000 2.083 21 R HA -0.194 4.166 4.340 0.033 0.000 0.237 21 R C 2.086 178.421 176.300 0.059 0.000 1.137 21 R CA 1.756 57.880 56.100 0.039 0.000 0.951 21 R CB -0.074 30.243 30.300 0.028 0.000 0.851 21 R HN 0.285 nan 8.270 nan 0.000 0.434 22 Q N -1.289 118.555 119.800 0.073 0.000 2.135 22 Q HA -0.245 4.115 4.340 0.033 0.000 0.204 22 Q C 1.933 177.938 176.000 0.007 0.000 0.981 22 Q CA 2.014 57.883 55.803 0.110 0.000 0.856 22 Q CB -0.165 28.664 28.738 0.152 0.000 0.902 22 Q HN 0.538 nan 8.270 nan 0.000 0.425 23 H N -0.487 118.527 119.070 -0.095 0.000 2.403 23 H HA 0.083 4.658 4.556 0.033 0.000 0.298 23 H C 1.773 177.073 175.328 -0.048 0.000 1.059 23 H CA 1.371 57.347 56.048 -0.120 0.000 1.363 23 H CB 0.086 29.788 29.762 -0.102 0.000 1.410 23 H HN 0.221 nan 8.280 nan 0.000 0.528 24 A N 0.930 123.757 122.820 0.013 0.000 1.968 24 A HA 0.027 4.367 4.320 0.033 0.000 0.217 24 A C 0.960 178.528 177.584 -0.027 0.000 1.169 24 A CA 0.565 52.598 52.037 -0.006 0.000 0.638 24 A CB -0.002 19.029 19.000 0.051 0.000 0.812 24 A HN 0.156 nan 8.150 nan 0.000 0.446 25 K N -0.113 120.283 120.400 -0.006 0.000 2.098 25 K HA 0.486 4.826 4.320 0.033 0.000 0.257 25 K C -0.689 175.914 176.600 0.005 0.000 0.999 25 K CA -0.352 55.943 56.287 0.014 0.000 0.924 25 K CB 1.003 33.524 32.500 0.035 0.000 1.028 25 K HN 0.249 nan 8.250 nan 0.000 0.466 26 I N 2.146 122.729 120.570 0.022 0.000 2.291 26 I HA 0.022 4.212 4.170 0.033 0.000 0.292 26 I C 0.391 176.517 176.117 0.015 0.000 1.064 26 I CA -0.544 60.764 61.300 0.014 0.000 1.269 26 I CB 0.600 38.644 38.000 0.073 0.000 1.418 26 I HN 0.416 nan 8.210 nan 0.000 0.485 27 E N 7.286 127.495 120.200 0.016 0.000 2.052 27 E HA 0.236 4.606 4.350 0.033 0.000 0.283 27 E C -0.098 176.494 176.600 -0.014 0.000 1.071 27 E CA 0.115 56.526 56.400 0.019 0.000 0.851 27 E CB 0.602 30.333 29.700 0.051 0.000 1.066 27 E HN 0.573 nan 8.360 nan 0.000 0.396 28 L N 4.986 126.205 121.223 -0.007 0.000 2.906 28 L HA 0.353 4.713 4.340 0.033 0.000 0.255 28 L C 0.254 177.125 176.870 0.000 0.000 1.166 28 L CA -0.371 54.467 54.840 -0.005 0.000 0.977 28 L CB 0.143 42.199 42.059 -0.005 0.000 1.313 28 L HN 0.536 nan 8.230 nan 0.000 0.549 29 I N 1.122 121.691 120.570 -0.001 0.000 2.587 29 I HA -0.053 4.137 4.170 0.033 0.000 0.284 29 I C 1.612 177.762 176.117 0.054 0.000 1.134 29 I CA 0.030 61.341 61.300 0.019 0.000 1.410 29 I CB 1.462 39.469 38.000 0.012 0.000 1.392 29 I HN 0.156 nan 8.210 nan 0.000 0.545 30 A N 4.526 127.411 122.820 0.108 0.000 2.125 30 A HA -0.136 4.204 4.320 0.033 0.000 0.219 30 A C 2.119 179.905 177.584 0.338 0.000 1.156 30 A CA 1.711 53.879 52.037 0.218 0.000 0.671 30 A CB -0.400 18.697 19.000 0.162 0.000 0.794 30 A HN 0.811 nan 8.150 nan 0.000 0.459 31 S N -0.735 115.099 115.700 0.223 0.000 2.548 31 S HA 0.122 4.612 4.470 0.033 0.000 0.215 31 S C 0.347 174.938 174.600 -0.016 0.000 0.976 31 S CA -0.325 57.884 58.200 0.015 0.000 0.908 31 S CB 0.082 63.287 63.200 0.008 0.000 0.781 31 S HN 0.454 nan 8.310 nan 0.000 0.519 32 E N 2.114 122.300 120.200 -0.024 0.000 2.319 32 E HA 0.524 4.894 4.350 0.033 0.000 0.268 32 E C -0.400 176.080 176.600 -0.199 0.000 1.050 32 E CA -0.330 55.994 56.400 -0.125 0.000 0.878 32 E CB 0.796 30.386 29.700 -0.183 0.000 1.066 32 E HN 0.243 nan 8.360 nan 0.000 0.406 33 N N 0.121 118.625 118.700 -0.327 0.000 3.277 33 N HA 0.382 5.142 4.740 0.033 0.000 0.278 33 N C -1.812 173.334 175.510 -0.607 0.000 1.544 33 N CA -0.521 52.299 53.050 -0.384 0.000 0.869 33 N CB 0.933 39.375 38.487 -0.076 0.000 1.584 33 N HN 0.162 nan 8.380 nan 0.000 0.564 34 F N 1.007 120.968 119.950 0.019 0.000 2.477 34 F HA 0.375 4.917 4.527 0.026 0.000 0.335 34 F C 0.612 176.406 175.800 -0.010 0.000 1.130 34 F CA -0.879 57.121 58.000 -0.001 0.000 0.948 34 F CB 1.241 40.234 39.000 -0.011 0.000 1.154 34 F HN 0.134 nan 8.300 nan 0.000 0.439 35 V N 0.339 120.344 119.914 0.152 0.000 2.953 35 V HA 0.654 4.794 4.120 0.033 0.000 0.304 35 V C 0.401 176.534 176.094 0.065 0.000 1.073 35 V CA -0.849 61.497 62.300 0.076 0.000 1.064 35 V CB 1.124 32.970 31.823 0.039 0.000 1.047 35 V HN 0.835 nan 8.190 nan 0.000 0.478 36 S N 2.889 118.606 115.700 0.029 0.000 2.593 36 S HA 0.314 4.804 4.470 0.033 0.000 0.269 36 S C 0.906 175.514 174.600 0.013 0.000 1.334 36 S CA -0.189 58.021 58.200 0.016 0.000 1.015 36 S CB 0.645 63.847 63.200 0.002 0.000 0.912 36 S HN 0.761 nan 8.310 nan 0.000 0.541 37 R N 0.961 121.466 120.500 0.009 0.000 2.120 37 R HA -0.079 4.281 4.340 0.033 0.000 0.234 37 R C 2.514 178.815 176.300 0.003 0.000 1.123 37 R CA 1.284 57.389 56.100 0.008 0.000 0.975 37 R CB -0.918 29.386 30.300 0.006 0.000 0.866 37 R HN 0.827 nan 8.270 nan 0.000 0.446 38 A N 0.647 123.465 122.820 -0.003 0.000 1.902 38 A HA -0.112 4.228 4.320 0.033 0.000 0.217 38 A C 2.328 179.902 177.584 -0.018 0.000 1.181 38 A CA 1.299 53.331 52.037 -0.010 0.000 0.623 38 A CB -0.521 18.471 19.000 -0.013 0.000 0.818 38 A HN 0.109 nan 8.150 nan 0.000 0.443 39 V N 0.064 119.964 119.914 -0.023 0.000 2.287 39 V HA -0.344 3.796 4.120 0.033 0.000 0.248 39 V C 2.675 178.755 176.094 -0.023 0.000 1.053 39 V CA 2.359 64.637 62.300 -0.038 0.000 1.027 39 V CB -0.703 31.095 31.823 -0.042 0.000 0.646 39 V HN 0.578 nan 8.190 nan 0.000 0.447 40 M N -0.832 118.765 119.600 -0.005 0.000 2.117 40 M HA -0.211 4.289 4.480 0.033 0.000 0.262 40 M C 2.218 178.526 176.300 0.013 0.000 1.065 40 M CA 1.857 57.162 55.300 0.008 0.000 1.114 40 M CB -0.562 32.049 32.600 0.018 0.000 1.361 40 M HN 0.366 nan 8.290 nan 0.000 0.408 41 E N 0.445 120.650 120.200 0.009 0.000 2.085 41 E HA -0.186 4.184 4.350 0.033 0.000 0.194 41 E C 2.069 178.675 176.600 0.010 0.000 0.994 41 E CA 1.322 57.728 56.400 0.010 0.000 0.801 41 E CB -0.142 29.561 29.700 0.005 0.000 0.743 41 E HN 0.513 nan 8.360 nan 0.000 0.453 42 A N 1.030 123.851 122.820 0.001 0.000 1.933 42 A HA -0.231 4.109 4.320 0.033 0.000 0.218 42 A C 2.009 179.613 177.584 0.032 0.000 1.175 42 A CA 1.260 53.298 52.037 0.002 0.000 0.628 42 A CB -0.319 18.665 19.000 -0.026 0.000 0.814 42 A HN 0.189 nan 8.150 nan 0.000 0.444 43 Q N -1.018 118.800 119.800 0.030 0.000 2.230 43 Q HA -0.059 4.301 4.340 0.033 0.000 0.202 43 Q C 1.676 177.756 176.000 0.133 0.000 0.963 43 Q CA 0.926 56.779 55.803 0.084 0.000 0.866 43 Q CB -0.219 28.537 28.738 0.031 0.000 0.931 43 Q HN 0.650 nan 8.270 nan 0.000 0.452 44 G N 1.141 109.978 108.800 0.062 0.000 3.327 44 G HA2 0.045 4.025 3.960 0.033 0.000 0.240 44 G HA3 0.045 4.025 3.960 0.033 0.000 0.240 44 G C 0.279 175.183 174.900 0.007 0.000 1.222 44 G CA 0.004 45.124 45.100 0.034 0.000 0.871 44 G HN 0.242 nan 8.290 nan 0.000 0.525 45 S N -0.964 114.744 115.700 0.014 0.000 2.707 45 S HA 0.319 4.809 4.470 0.033 0.000 0.276 45 S C 1.520 176.088 174.600 -0.054 0.000 1.179 45 S CA 0.040 58.234 58.200 -0.010 0.000 0.992 45 S CB 1.499 64.706 63.200 0.012 0.000 1.030 45 S HN 0.519 nan 8.310 nan 0.000 0.554 46 V N -0.916 118.967 119.914 -0.051 0.000 3.305 46 V HA 0.080 4.220 4.120 0.033 0.000 0.269 46 V C 1.617 177.668 176.094 -0.072 0.000 1.157 46 V CA 0.788 63.045 62.300 -0.071 0.000 1.157 46 V CB -1.370 30.422 31.823 -0.053 0.000 0.772 46 V HN 0.670 nan 8.190 nan 0.000 0.498 47 L N 0.953 122.151 121.223 -0.041 0.000 2.450 47 L HA -0.054 4.306 4.340 0.033 0.000 0.224 47 L C 2.688 179.525 176.870 -0.056 0.000 1.149 47 L CA 2.178 57.016 54.840 -0.004 0.000 0.816 47 L CB -1.308 40.789 42.059 0.063 0.000 0.932 47 L HN 0.509 nan 8.230 nan 0.000 0.449 48 T N -1.086 113.301 114.554 -0.278 0.000 2.962 48 T HA -0.145 4.225 4.350 0.033 0.000 0.270 48 T C 1.556 176.112 174.700 -0.240 0.000 1.088 48 T CA 1.604 63.402 62.100 -0.503 0.000 1.127 48 T CB -0.344 68.004 68.868 -0.867 0.000 0.883 48 T HN 0.522 nan 8.240 nan 0.000 0.493 49 N N -0.064 118.546 118.700 -0.151 0.000 2.494 49 N HA 0.045 4.805 4.740 0.033 0.000 0.182 49 N C 0.301 175.786 175.510 -0.040 0.000 1.076 49 N CA 0.182 53.179 53.050 -0.087 0.000 0.908 49 N CB 0.180 38.631 38.487 -0.061 0.000 0.967 49 N HN 0.085 nan 8.380 nan 0.000 0.449 50 K N 0.829 121.207 120.400 -0.037 0.000 2.263 50 K HA 0.164 4.504 4.320 0.033 0.000 0.272 50 K C -1.470 175.132 176.600 0.003 0.000 1.033 50 K CA -0.538 55.761 56.287 0.020 0.000 0.884 50 K CB 0.128 32.650 32.500 0.037 0.000 1.107 50 K HN -0.064 nan 8.250 nan 0.000 0.460 51 Y N 2.295 122.628 120.300 0.054 0.000 2.402 51 Y HA 0.324 4.898 4.550 0.041 0.000 0.333 51 Y C 0.548 176.466 175.900 0.030 0.000 1.076 51 Y CA 0.411 58.553 58.100 0.070 0.000 1.299 51 Y CB 1.304 39.884 38.460 0.199 0.000 1.197 51 Y HN 0.706 nan 8.280 nan 0.000 0.517 52 A N 4.212 127.092 122.820 0.100 0.000 3.045 52 A HA 0.256 4.596 4.320 0.033 0.000 0.244 52 A C -0.218 177.215 177.584 -0.251 0.000 0.917 52 A CA -0.593 51.411 52.037 -0.056 0.000 1.075 52 A CB -0.322 18.643 19.000 -0.058 0.000 1.202 52 A HN 0.772 nan 8.150 nan 0.000 0.486 53 E N 0.366 120.348 120.200 -0.363 0.000 2.452 53 E HA 0.377 4.747 4.350 0.033 0.000 0.261 53 E C 1.003 177.120 176.600 -0.805 0.000 0.987 53 E CA 1.351 57.245 56.400 -0.845 0.000 0.926 53 E CB 0.569 29.675 29.700 -0.990 0.000 0.934 53 E HN 1.082 nan 8.360 nan 0.000 0.452 54 G N 1.684 109.876 108.800 -1.013 0.000 2.512 54 G HA2 -0.225 3.755 3.960 0.033 0.000 0.210 54 G HA3 -0.225 3.755 3.960 0.033 0.000 0.210 54 G C -1.422 173.082 174.900 -0.660 0.000 1.295 54 G CA -0.712 44.113 45.100 -0.458 0.000 0.934 54 G HN 0.446 nan 8.290 nan 0.000 0.554 55 Y N -0.110 120.189 120.300 -0.002 0.000 2.605 55 Y HA 0.606 5.177 4.550 0.034 0.000 0.343 55 Y C -1.992 173.914 175.900 0.011 0.000 1.036 55 Y CA -1.880 56.230 58.100 0.017 0.000 1.065 55 Y CB 1.947 40.446 38.460 0.066 0.000 1.288 55 Y HN 0.427 nan 8.280 nan 0.000 0.481 56 P HA 0.016 nan 4.420 nan 0.000 0.260 56 P C 0.664 178.017 177.300 0.087 0.000 1.172 56 P CA 2.243 65.401 63.100 0.097 0.000 0.760 56 P CB 0.216 31.974 31.700 0.097 0.000 0.773 57 G N 3.263 112.092 108.800 0.048 0.000 2.245 57 G HA2 -0.277 3.703 3.960 0.033 0.000 0.264 57 G HA3 -0.277 3.703 3.960 0.033 0.000 0.264 57 G C 0.587 175.517 174.900 0.050 0.000 0.985 57 G CA -0.177 44.947 45.100 0.040 0.000 0.625 57 G HN 0.548 nan 8.290 nan 0.000 0.536 58 R N 0.302 120.847 120.500 0.074 0.000 2.772 58 R HA 0.289 4.649 4.340 0.033 0.000 0.358 58 R C 0.439 176.780 176.300 0.068 0.000 1.143 58 R CA -0.451 55.700 56.100 0.086 0.000 1.153 58 R CB 0.309 30.687 30.300 0.130 0.000 1.329 58 R HN 0.283 nan 8.270 nan 0.000 0.615 59 R N -0.201 120.310 120.500 0.019 0.000 2.528 59 R HA 0.395 4.755 4.340 0.033 0.000 0.271 59 R C 1.066 177.333 176.300 -0.054 0.000 1.056 59 R CA -0.083 55.989 56.100 -0.046 0.000 1.117 59 R CB 0.906 31.177 30.300 -0.048 0.000 1.085 59 R HN 0.129 nan 8.270 nan 0.000 0.530 60 A N 1.533 124.247 122.820 -0.177 0.000 1.970 60 A HA -0.013 4.327 4.320 0.033 0.000 0.216 60 A C -0.059 177.465 177.584 -0.099 0.000 1.170 60 A CA 1.209 53.107 52.037 -0.231 0.000 0.645 60 A CB -0.018 18.676 19.000 -0.511 0.000 0.816 60 A HN 0.515 nan 8.150 nan 0.000 0.447 61 Y N -1.411 118.874 120.300 -0.024 0.000 2.549 61 Y HA 0.601 5.169 4.550 0.031 0.000 0.339 61 Y C 1.034 176.925 175.900 -0.016 0.000 1.053 61 Y CA -1.552 56.536 58.100 -0.020 0.000 1.105 61 Y CB 0.355 38.802 38.460 -0.021 0.000 1.258 61 Y HN 0.131 nan 8.280 nan 0.000 0.478 62 G N -0.378 108.519 108.800 0.162 0.000 2.621 62 G HA2 0.411 4.391 3.960 0.033 0.000 0.271 62 G HA3 0.411 4.391 3.960 0.033 0.000 0.271 62 G C 0.781 175.713 174.900 0.053 0.000 1.236 62 G CA -0.155 44.986 45.100 0.069 0.000 0.958 62 G HN 1.401 nan 8.290 nan 0.000 0.512 63 G N -2.576 106.227 108.800 0.006 0.000 2.148 63 G HA2 -0.299 3.681 3.960 0.033 0.000 0.254 63 G HA3 -0.299 3.681 3.960 0.033 0.000 0.254 63 G C 0.949 175.833 174.900 -0.027 0.000 0.981 63 G CA 0.663 45.759 45.100 -0.006 0.000 0.670 63 G HN 0.927 nan 8.290 nan 0.000 0.528 64 C N 0.432 119.708 119.300 -0.041 0.000 2.673 64 C HA 0.342 4.822 4.460 0.033 0.000 0.274 64 C C 2.282 177.201 174.990 -0.118 0.000 1.276 64 C CA 0.457 59.449 59.018 -0.042 0.000 1.701 64 C CB -0.556 27.175 27.740 -0.014 0.000 1.836 64 C HN 0.638 nan 8.230 nan 0.000 0.596 65 E N 0.815 120.850 120.200 -0.275 0.000 2.147 65 E HA -0.222 4.148 4.350 0.033 0.000 0.199 65 E C 1.182 177.565 176.600 -0.362 0.000 1.005 65 E CA 1.901 58.051 56.400 -0.418 0.000 0.810 65 E CB -0.243 29.031 29.700 -0.710 0.000 0.736 65 E HN 0.813 nan 8.360 nan 0.000 0.460 66 Y N -0.966 119.344 120.300 0.017 0.000 2.389 66 Y HA -0.017 4.553 4.550 0.033 0.000 0.292 66 Y C 2.298 178.205 175.900 0.012 0.000 1.117 66 Y CA 0.356 58.464 58.100 0.013 0.000 1.195 66 Y CB -0.208 38.257 38.460 0.009 0.000 1.076 66 Y HN 0.011 nan 8.280 nan 0.000 0.548 67 V N -1.846 118.144 119.914 0.126 0.000 2.626 67 V HA -0.189 3.951 4.120 0.033 0.000 0.252 67 V C 1.341 177.462 176.094 0.044 0.000 1.067 67 V CA 1.986 64.329 62.300 0.072 0.000 1.081 67 V CB -0.437 31.416 31.823 0.049 0.000 0.686 67 V HN 0.182 nan 8.190 nan 0.000 0.468 68 D N 1.045 121.461 120.400 0.027 0.000 2.117 68 D HA -0.070 4.590 4.640 0.033 0.000 0.197 68 D C 2.061 178.387 176.300 0.043 0.000 0.987 68 D CA 1.955 55.970 54.000 0.025 0.000 0.829 68 D CB -0.273 40.528 40.800 0.001 0.000 0.961 68 D HN 0.539 nan 8.370 nan 0.000 0.460 69 I N 0.220 120.823 120.570 0.056 0.000 2.179 69 I HA -0.238 3.952 4.170 0.033 0.000 0.242 69 I C 2.400 178.553 176.117 0.060 0.000 1.088 69 I CA 0.598 61.937 61.300 0.066 0.000 1.357 69 I CB -0.235 37.823 38.000 0.097 0.000 1.051 69 I HN -0.100 nan 8.210 nan 0.000 0.409 70 V N 0.716 120.666 119.914 0.060 0.000 2.287 70 V HA -0.329 3.811 4.120 0.033 0.000 0.248 70 V C 2.509 178.626 176.094 0.038 0.000 1.053 70 V CA 2.322 64.647 62.300 0.042 0.000 1.027 70 V CB -0.624 31.222 31.823 0.037 0.000 0.646 70 V HN 0.491 nan 8.190 nan 0.000 0.447 71 E N -0.360 119.866 120.200 0.043 0.000 2.072 71 E HA -0.214 4.156 4.350 0.033 0.000 0.191 71 E C 2.276 178.918 176.600 0.069 0.000 0.985 71 E CA 1.131 57.562 56.400 0.053 0.000 0.801 71 E CB -0.022 29.712 29.700 0.056 0.000 0.750 71 E HN 0.559 nan 8.360 nan 0.000 0.452 72 E N 0.550 120.789 120.200 0.064 0.000 2.110 72 E HA -0.187 4.183 4.350 0.033 0.000 0.193 72 E C 2.323 178.960 176.600 0.061 0.000 0.988 72 E CA 0.717 57.154 56.400 0.061 0.000 0.804 72 E CB -0.182 29.550 29.700 0.054 0.000 0.745 72 E HN 0.394 nan 8.360 nan 0.000 0.458 73 L N 0.549 121.808 121.223 0.060 0.000 2.012 73 L HA -0.224 4.136 4.340 0.033 0.000 0.210 73 L C 2.609 179.540 176.870 0.103 0.000 1.073 73 L CA 1.329 56.207 54.840 0.063 0.000 0.748 73 L CB -0.557 41.530 42.059 0.047 0.000 0.891 73 L HN 0.084 nan 8.230 nan 0.000 0.431 74 A N 0.013 122.903 122.820 0.117 0.000 1.865 74 A HA -0.219 4.121 4.320 0.033 0.000 0.217 74 A C 2.372 180.123 177.584 0.278 0.000 1.191 74 A CA 1.635 53.813 52.037 0.235 0.000 0.623 74 A CB -0.521 18.562 19.000 0.138 0.000 0.826 74 A HN 0.326 nan 8.150 nan 0.000 0.444 75 R N -0.677 119.906 120.500 0.139 0.000 2.073 75 R HA -0.108 4.252 4.340 0.033 0.000 0.234 75 R C 2.070 178.382 176.300 0.019 0.000 1.134 75 R CA 1.375 57.509 56.100 0.055 0.000 0.952 75 R CB -0.342 29.965 30.300 0.012 0.000 0.850 75 R HN 0.491 nan 8.270 nan 0.000 0.433 76 E N 0.625 120.846 120.200 0.036 0.000 2.072 76 E HA -0.130 4.240 4.350 0.033 0.000 0.191 76 E C 2.047 178.647 176.600 -0.001 0.000 0.985 76 E CA 1.051 57.460 56.400 0.015 0.000 0.801 76 E CB -0.098 29.616 29.700 0.025 0.000 0.750 76 E HN 0.302 nan 8.360 nan 0.000 0.452 77 R N 0.527 121.048 120.500 0.034 0.000 2.092 77 R HA -0.021 4.339 4.340 0.033 0.000 0.231 77 R C 2.343 178.557 176.300 -0.143 0.000 1.119 77 R CA 1.164 57.270 56.100 0.010 0.000 0.970 77 R CB -0.296 30.087 30.300 0.139 0.000 0.864 77 R HN 0.099 nan 8.270 nan 0.000 0.440 78 A N 1.446 124.133 122.820 -0.222 0.000 1.902 78 A HA -0.202 4.138 4.320 0.033 0.000 0.217 78 A C 1.904 179.390 177.584 -0.165 0.000 1.181 78 A CA 1.464 53.234 52.037 -0.444 0.000 0.623 78 A CB -0.240 18.506 19.000 -0.422 0.000 0.818 78 A HN 0.182 nan 8.150 nan 0.000 0.443 79 K N -0.778 119.568 120.400 -0.090 0.000 2.097 79 K HA -0.161 4.179 4.320 0.033 0.000 0.205 79 K C 2.376 178.945 176.600 -0.052 0.000 1.050 79 K CA 1.489 57.753 56.287 -0.039 0.000 0.938 79 K CB -0.143 32.342 32.500 -0.026 0.000 0.718 79 K HN 0.661 nan 8.250 nan 0.000 0.442 80 Q N 0.530 120.281 119.800 -0.081 0.000 2.119 80 Q HA -0.160 4.200 4.340 0.033 0.000 0.201 80 Q C 1.990 177.899 176.000 -0.152 0.000 0.972 80 Q CA 1.042 56.792 55.803 -0.088 0.000 0.847 80 Q CB 0.080 28.774 28.738 -0.073 0.000 0.903 80 Q HN 0.166 nan 8.270 nan 0.000 0.433 81 L N -0.657 120.400 121.223 -0.277 0.000 2.109 81 L HA -0.036 4.324 4.340 0.033 0.000 0.207 81 L C 1.085 177.594 176.870 -0.602 0.000 1.086 81 L CA 1.675 56.203 54.840 -0.520 0.000 0.760 81 L CB -0.094 41.473 42.059 -0.820 0.000 0.910 81 L HN 0.217 nan 8.230 nan 0.000 0.437 82 F N -0.977 118.902 119.950 -0.117 0.000 2.682 82 F HA 0.430 4.975 4.527 0.031 0.000 0.308 82 F C 1.706 177.467 175.800 -0.065 0.000 1.093 82 F CA 0.146 58.094 58.000 -0.087 0.000 1.244 82 F CB -0.266 38.663 39.000 -0.119 0.000 1.052 82 F HN 0.056 nan 8.300 nan 0.000 0.573 83 G N 1.252 110.090 108.800 0.063 0.000 2.198 83 G HA2 -0.126 3.854 3.960 0.033 0.000 0.260 83 G HA3 -0.126 3.854 3.960 0.033 0.000 0.260 83 G C 0.340 175.258 174.900 0.029 0.000 1.025 83 G CA 0.095 45.212 45.100 0.029 0.000 0.769 83 G HN 0.656 nan 8.290 nan 0.000 0.507 84 A N -0.826 122.021 122.820 0.045 0.000 2.322 84 A HA 0.754 5.094 4.320 0.033 0.000 0.269 84 A C 1.061 178.660 177.584 0.026 0.000 1.094 84 A CA 0.589 52.643 52.037 0.029 0.000 0.807 84 A CB 0.562 19.578 19.000 0.026 0.000 1.047 84 A HN 0.406 nan 8.150 nan 0.000 0.487 85 E N -0.766 119.457 120.200 0.038 0.000 2.170 85 E HA -0.018 4.352 4.350 0.033 0.000 0.191 85 E C -0.167 176.503 176.600 0.116 0.000 0.981 85 E CA 0.949 57.381 56.400 0.053 0.000 0.830 85 E CB 0.094 29.816 29.700 0.037 0.000 0.775 85 E HN 0.748 nan 8.360 nan 0.000 0.470 86 H N -1.020 118.056 119.070 0.011 0.000 2.894 86 H HA 0.576 5.153 4.556 0.035 0.000 0.367 86 H C -1.737 173.605 175.328 0.022 0.000 1.144 86 H CA -0.609 55.448 56.048 0.015 0.000 1.180 86 H CB 1.646 31.421 29.762 0.021 0.000 1.758 86 H HN 0.003 nan 8.280 nan 0.000 0.541 87 A N 4.082 126.532 122.820 -0.616 0.000 2.386 87 A HA 0.465 4.804 4.320 0.033 0.000 0.311 87 A C -1.124 176.138 177.584 -0.537 0.000 1.068 87 A CA -0.869 50.925 52.037 -0.405 0.000 0.743 87 A CB 1.302 20.193 19.000 -0.182 0.000 1.258 87 A HN 0.723 nan 8.150 nan 0.000 0.429 88 N N 1.805 120.388 118.700 -0.195 0.000 2.442 88 N HA 0.328 5.088 4.740 0.033 0.000 0.274 88 N C 0.003 175.540 175.510 0.045 0.000 1.002 88 N CA -0.161 52.877 53.050 -0.019 0.000 0.910 88 N CB 1.936 40.478 38.487 0.093 0.000 1.244 88 N HN 0.721 nan 8.380 nan 0.000 0.492 89 V N 1.286 121.251 119.914 0.084 0.000 3.444 89 V HA 0.236 4.376 4.120 0.033 0.000 0.308 89 V C 1.249 177.375 176.094 0.053 0.000 1.371 89 V CA 0.268 62.627 62.300 0.099 0.000 1.141 89 V CB -0.005 31.907 31.823 0.149 0.000 1.037 89 V HN 0.535 nan 8.190 nan 0.000 0.433 90 Q N 0.695 120.522 119.800 0.045 0.000 2.389 90 Q HA 0.170 4.530 4.340 0.033 0.000 0.204 90 Q C -1.578 174.334 176.000 -0.146 0.000 0.944 90 Q CA -0.386 55.391 55.803 -0.044 0.000 0.908 90 Q CB -0.766 27.944 28.738 -0.047 0.000 1.002 90 Q HN 0.562 nan 8.270 nan 0.000 0.493 91 P HA -0.100 nan 4.420 nan 0.000 0.264 91 P C -0.063 177.173 177.300 -0.107 0.000 1.193 91 P CA 0.563 63.579 63.100 -0.140 0.000 0.763 91 P CB 0.443 32.112 31.700 -0.052 0.000 0.810 92 H N 0.364 119.420 119.070 -0.023 0.000 2.491 92 H HA 0.019 4.594 4.556 0.032 0.000 0.290 92 H C 1.028 176.345 175.328 -0.018 0.000 1.050 92 H CA 1.158 57.185 56.048 -0.035 0.000 1.309 92 H CB 0.128 29.865 29.762 -0.042 0.000 1.392 92 H HN 0.508 nan 8.280 nan 0.000 0.554 93 S N -2.650 113.112 115.700 0.103 0.000 2.661 93 S HA 0.415 4.905 4.470 0.033 0.000 0.268 93 S C 1.331 175.967 174.600 0.060 0.000 1.162 93 S CA -0.376 57.882 58.200 0.096 0.000 0.817 93 S CB 1.142 64.396 63.200 0.090 0.000 1.141 93 S HN 0.094 nan 8.310 nan 0.000 0.477 94 G N 0.614 109.452 108.800 0.062 0.000 2.422 94 G HA2 0.127 4.107 3.960 0.033 0.000 0.218 94 G HA3 0.127 4.107 3.960 0.033 0.000 0.218 94 G C 1.513 176.420 174.900 0.012 0.000 1.146 94 G CA 1.084 46.178 45.100 -0.011 0.000 0.769 94 G HN 1.310 nan 8.290 nan 0.000 0.547 95 A N 0.237 123.099 122.820 0.070 0.000 1.883 95 A HA -0.119 4.221 4.320 0.033 0.000 0.217 95 A C 2.375 179.998 177.584 0.065 0.000 1.186 95 A CA 2.215 54.336 52.037 0.139 0.000 0.624 95 A CB -0.395 18.705 19.000 0.167 0.000 0.822 95 A HN 0.346 nan 8.150 nan 0.000 0.444 96 Q N -0.601 119.200 119.800 0.002 0.000 2.172 96 Q HA 0.139 4.499 4.340 0.033 0.000 0.200 96 Q C 2.281 178.239 176.000 -0.069 0.000 0.964 96 Q CA 1.487 57.254 55.803 -0.061 0.000 0.855 96 Q CB -0.646 28.065 28.738 -0.045 0.000 0.918 96 Q HN 0.644 nan 8.270 nan 0.000 0.444 97 A N 0.824 123.615 122.820 -0.050 0.000 1.877 97 A HA -0.242 4.098 4.320 0.033 0.000 0.216 97 A C 1.817 179.331 177.584 -0.118 0.000 1.186 97 A CA 1.816 53.813 52.037 -0.067 0.000 0.620 97 A CB -0.643 18.325 19.000 -0.053 0.000 0.822 97 A HN 0.342 nan 8.150 nan 0.000 0.443 98 N N -0.567 118.058 118.700 -0.126 0.000 2.084 98 N HA -0.167 4.593 4.740 0.033 0.000 0.190 98 N C 1.746 176.990 175.510 -0.442 0.000 1.030 98 N CA 1.735 54.599 53.050 -0.311 0.000 0.849 98 N CB -0.546 37.843 38.487 -0.163 0.000 1.012 98 N HN 0.626 nan 8.380 nan 0.000 0.423 99 M N 0.562 120.130 119.600 -0.052 0.000 2.106 99 M HA -0.195 4.305 4.480 0.033 0.000 0.259 99 M C 1.794 178.130 176.300 0.059 0.000 1.068 99 M CA 1.871 57.224 55.300 0.089 0.000 1.100 99 M CB -0.048 32.388 32.600 -0.273 0.000 1.351 99 M HN 0.198 nan 8.290 nan 0.000 0.404 100 A N -0.700 122.092 122.820 -0.047 0.000 1.930 100 A HA -0.084 4.256 4.320 0.033 0.000 0.217 100 A C 2.001 179.575 177.584 -0.017 0.000 1.175 100 A CA 1.677 53.718 52.037 0.006 0.000 0.627 100 A CB -0.927 18.058 19.000 -0.026 0.000 0.815 100 A HN 0.438 nan 8.150 nan 0.000 0.443 101 V N -1.065 118.736 119.914 -0.188 0.000 2.358 101 V HA -0.231 3.909 4.120 0.033 0.000 0.246 101 V C 2.400 178.340 176.094 -0.257 0.000 1.047 101 V CA 1.667 63.733 62.300 -0.391 0.000 1.035 101 V CB -1.080 30.445 31.823 -0.497 0.000 0.658 101 V HN 0.629 nan 8.190 nan 0.000 0.452 102 Y N -0.839 119.396 120.300 -0.109 0.000 2.181 102 Y HA -0.199 4.372 4.550 0.035 0.000 0.288 102 Y C 2.284 178.185 175.900 0.002 0.000 1.146 102 Y CA 0.905 58.922 58.100 -0.138 0.000 1.164 102 Y CB -1.198 37.290 38.460 0.047 0.000 0.982 102 Y HN 0.291 nan 8.280 nan 0.000 0.515 103 F N 0.613 120.660 119.950 0.161 0.000 2.234 103 F HA -0.178 4.370 4.527 0.035 0.000 0.299 103 F C 2.163 177.961 175.800 -0.002 0.000 1.087 103 F CA 1.705 59.778 58.000 0.121 0.000 1.340 103 F CB -0.421 38.630 39.000 0.086 0.000 1.031 103 F HN -0.057 nan 8.300 nan 0.000 0.500 104 T N -0.413 114.110 114.554 -0.052 0.000 2.701 104 T HA -0.122 4.248 4.350 0.033 0.000 0.263 104 T C 1.895 176.430 174.700 -0.275 0.000 1.040 104 T CA 2.099 64.082 62.100 -0.195 0.000 1.147 104 T CB -0.533 68.163 68.868 -0.287 0.000 0.865 104 T HN 0.218 nan 8.240 nan 0.000 0.426 105 V N -1.570 118.124 119.914 -0.366 0.000 3.578 105 V HA 0.494 4.634 4.120 0.033 0.000 0.290 105 V C 0.273 176.218 176.094 -0.249 0.000 1.376 105 V CA -0.169 61.886 62.300 -0.409 0.000 1.083 105 V CB -0.590 30.757 31.823 -0.795 0.000 0.911 105 V HN 0.226 nan 8.190 nan 0.000 0.433 106 L N 0.601 121.706 121.223 -0.196 0.000 2.354 106 L HA 0.688 5.048 4.340 0.033 0.000 0.269 106 L C -0.264 176.626 176.870 0.033 0.000 1.005 106 L CA -0.531 54.234 54.840 -0.124 0.000 0.819 106 L CB 2.264 44.107 42.059 -0.360 0.000 1.311 106 L HN 0.083 nan 8.230 nan 0.000 0.423 107 E N 0.067 120.318 120.200 0.086 0.000 2.227 107 E HA 0.203 4.573 4.350 0.033 0.000 0.268 107 E C -0.647 176.109 176.600 0.260 0.000 0.990 107 E CA -0.789 55.695 56.400 0.139 0.000 0.856 107 E CB 1.199 30.942 29.700 0.072 0.000 1.159 107 E HN 0.451 nan 8.360 nan 0.000 0.401 108 H N 0.929 120.071 119.070 0.119 0.000 3.125 108 H HA -0.079 4.497 4.556 0.033 0.000 0.310 108 H C 0.836 176.192 175.328 0.046 0.000 0.980 108 H CA 1.836 57.899 56.048 0.025 0.000 1.422 108 H CB 0.178 29.929 29.762 -0.019 0.000 1.432 108 H HN 0.826 nan 8.280 nan 0.000 0.577 109 G N 4.476 112.986 108.800 -0.482 0.000 2.175 109 G HA2 -0.246 3.734 3.960 0.033 0.000 0.244 109 G HA3 -0.246 3.734 3.960 0.033 0.000 0.244 109 G C 0.010 174.855 174.900 -0.093 0.000 0.982 109 G CA 0.206 45.095 45.100 -0.353 0.000 0.641 109 G HN 0.688 nan 8.290 nan 0.000 0.527 110 D N 1.319 121.733 120.400 0.022 0.000 2.423 110 D HA 0.422 5.082 4.640 0.033 0.000 0.238 110 D C 0.874 177.124 176.300 -0.082 0.000 1.142 110 D CA 0.728 54.721 54.000 -0.012 0.000 0.884 110 D CB 0.731 41.521 40.800 -0.017 0.000 1.199 110 D HN 0.113 nan 8.370 nan 0.000 0.438 111 T N 1.313 115.802 114.554 -0.109 0.000 2.851 111 T HA 0.384 4.754 4.350 0.033 0.000 0.298 111 T C 0.049 174.577 174.700 -0.288 0.000 0.977 111 T CA -0.474 61.528 62.100 -0.163 0.000 1.126 111 T CB 0.670 69.493 68.868 -0.076 0.000 0.916 111 T HN 0.000 nan 8.240 nan 0.000 0.529 112 V N 4.177 123.788 119.914 -0.506 0.000 2.789 112 V HA 0.525 4.665 4.120 0.033 0.000 0.311 112 V C -0.697 175.056 176.094 -0.568 0.000 1.073 112 V CA -1.059 60.811 62.300 -0.717 0.000 0.921 112 V CB 2.019 32.957 31.823 -1.475 0.000 1.009 112 V HN 0.659 nan 8.190 nan 0.000 0.426 113 L N 3.704 124.770 121.223 -0.262 0.000 2.287 113 L HA 0.952 5.312 4.340 0.033 0.000 0.287 113 L C 0.250 177.191 176.870 0.117 0.000 1.022 113 L CA 0.497 55.324 54.840 -0.023 0.000 0.814 113 L CB 0.924 43.054 42.059 0.119 0.000 1.217 113 L HN 0.825 nan 8.230 nan 0.000 0.420 114 G N 3.995 112.852 108.800 0.095 0.000 2.730 114 G HA2 0.436 4.416 3.960 0.033 0.000 0.289 114 G HA3 0.436 4.416 3.960 0.033 0.000 0.289 114 G C -1.227 173.284 174.900 -0.650 0.000 1.341 114 G CA -0.950 44.146 45.100 -0.006 0.000 0.932 114 G HN 0.630 nan 8.290 nan 0.000 0.481 115 M N 1.745 120.909 119.600 -0.727 0.000 2.219 115 M HA 0.149 4.649 4.480 0.033 0.000 0.353 115 M C 0.568 176.589 176.300 -0.465 0.000 1.304 115 M CA -0.619 54.128 55.300 -0.922 0.000 1.115 115 M CB 0.341 32.735 32.600 -0.343 0.000 1.664 115 M HN 0.577 nan 8.290 nan 0.000 0.459 116 N N 3.886 122.289 118.700 -0.495 0.000 2.217 116 N HA -0.106 4.654 4.740 0.033 0.000 0.268 116 N C 0.448 175.808 175.510 -0.251 0.000 1.290 116 N CA 0.287 53.090 53.050 -0.413 0.000 0.831 116 N CB 0.535 38.570 38.487 -0.754 0.000 1.057 116 N HN 0.699 nan 8.380 nan 0.000 0.481 117 L N 3.025 124.125 121.223 -0.206 0.000 2.141 117 L HA -0.152 4.208 4.340 0.033 0.000 0.209 117 L C 2.205 179.011 176.870 -0.106 0.000 1.094 117 L CA 1.277 56.028 54.840 -0.149 0.000 0.763 117 L CB -0.462 41.491 42.059 -0.177 0.000 0.908 117 L HN 0.674 nan 8.230 nan 0.000 0.437 118 S N -2.945 112.698 115.700 -0.095 0.000 2.593 118 S HA 0.002 4.492 4.470 0.033 0.000 0.217 118 S C 1.362 176.039 174.600 0.128 0.000 0.966 118 S CA 0.128 58.321 58.200 -0.012 0.000 0.914 118 S CB -0.629 62.562 63.200 -0.016 0.000 0.776 118 S HN 0.561 nan 8.310 nan 0.000 0.523 119 H N -0.145 118.834 119.070 -0.152 0.000 2.755 119 H HA 0.360 4.936 4.556 0.033 0.000 0.273 119 H C 1.508 176.811 175.328 -0.042 0.000 1.055 119 H CA 0.060 56.036 56.048 -0.119 0.000 1.191 119 H CB 0.892 30.562 29.762 -0.153 0.000 1.536 119 H HN 0.594 nan 8.280 nan 0.000 0.529 120 G N 0.605 109.445 108.800 0.066 0.000 2.672 120 G HA2 -0.185 3.795 3.960 0.033 0.000 0.197 120 G HA3 -0.185 3.795 3.960 0.033 0.000 0.197 120 G C 0.737 175.667 174.900 0.051 0.000 0.995 120 G CA -0.340 44.798 45.100 0.063 0.000 0.754 120 G HN 0.503 nan 8.290 nan 0.000 0.505 121 G N -0.027 108.783 108.800 0.016 0.000 2.614 121 G HA2 0.421 4.401 3.960 0.033 0.000 0.239 121 G HA3 0.421 4.401 3.960 0.033 0.000 0.239 121 G C -0.103 174.798 174.900 0.002 0.000 1.240 121 G CA 0.262 45.403 45.100 0.068 0.000 0.842 121 G HN 0.469 nan 8.290 nan 0.000 0.584 122 H N 1.182 120.114 119.070 -0.230 0.000 2.488 122 H HA 0.138 4.714 4.556 0.033 0.000 0.347 122 H C 1.410 176.501 175.328 -0.395 0.000 1.174 122 H CA -0.830 54.951 56.048 -0.444 0.000 1.307 122 H CB 1.660 30.970 29.762 -0.753 0.000 1.517 122 H HN 0.315 nan 8.280 nan 0.000 0.554 123 L N 2.853 123.457 121.223 -1.031 0.000 2.051 123 L HA -0.216 4.144 4.340 0.033 0.000 0.214 123 L C 2.347 178.957 176.870 -0.433 0.000 1.076 123 L CA 2.538 56.980 54.840 -0.664 0.000 0.758 123 L CB -0.651 41.017 42.059 -0.651 0.000 0.890 123 L HN 0.845 nan 8.230 nan 0.000 0.433 124 T N -4.848 109.549 114.554 -0.260 0.000 3.215 124 T HA -0.056 4.314 4.350 0.033 0.000 0.254 124 T C 0.870 175.584 174.700 0.023 0.000 1.149 124 T CA 0.594 62.678 62.100 -0.028 0.000 1.042 124 T CB -0.959 68.084 68.868 0.292 0.000 0.966 124 T HN 0.606 nan 8.240 nan 0.000 0.534 125 H N 0.484 119.436 119.070 -0.196 0.000 2.577 125 H HA 0.498 5.074 4.556 0.033 0.000 0.306 125 H C 1.459 176.199 175.328 -0.980 0.000 1.109 125 H CA -0.438 55.415 56.048 -0.325 0.000 1.063 125 H CB 0.069 29.804 29.762 -0.044 0.000 1.535 125 H HN 0.514 nan 8.280 nan 0.000 0.532 126 G N 0.676 108.713 108.800 -1.271 0.000 2.183 126 G HA2 -0.282 3.698 3.960 0.033 0.000 0.168 126 G HA3 -0.282 3.698 3.960 0.033 0.000 0.168 126 G C 0.268 174.829 174.900 -0.565 0.000 1.008 126 G CA -0.055 44.198 45.100 -1.411 0.000 0.677 126 G HN 0.386 nan 8.290 nan 0.000 0.498 127 S N 1.624 117.066 115.700 -0.431 0.000 2.563 127 S HA 0.360 4.850 4.470 0.033 0.000 0.294 127 S C 0.033 174.511 174.600 -0.203 0.000 1.279 127 S CA 0.142 58.182 58.200 -0.268 0.000 1.069 127 S CB 1.081 64.136 63.200 -0.242 0.000 0.828 127 S HN 0.217 nan 8.310 nan 0.000 0.497 128 P HA -0.005 nan 4.420 nan 0.000 0.237 128 P C 0.961 178.230 177.300 -0.052 0.000 1.178 128 P CA 0.668 63.721 63.100 -0.079 0.000 0.766 128 P CB -0.255 31.414 31.700 -0.052 0.000 0.876 129 V N -4.464 115.416 119.914 -0.056 0.000 3.621 129 V HA 0.287 4.427 4.120 0.033 0.000 0.285 129 V C 0.708 176.792 176.094 -0.016 0.000 1.346 129 V CA -0.406 61.880 62.300 -0.022 0.000 1.104 129 V CB -0.886 30.935 31.823 -0.004 0.000 0.913 129 V HN 0.002 nan 8.190 nan 0.000 0.432 130 N N 0.594 119.258 118.700 -0.059 0.000 2.443 130 N HA 0.245 5.005 4.740 0.033 0.000 0.293 130 N C 0.991 176.484 175.510 -0.029 0.000 1.159 130 N CA -0.122 52.906 53.050 -0.037 0.000 0.904 130 N CB 2.127 40.521 38.487 -0.155 0.000 1.214 130 N HN 0.216 nan 8.380 nan 0.000 0.513 131 F N 2.115 122.083 119.950 0.029 0.000 2.192 131 F HA -0.194 4.354 4.527 0.034 0.000 0.301 131 F C 2.268 178.118 175.800 0.084 0.000 1.079 131 F CA 1.540 59.573 58.000 0.055 0.000 1.303 131 F CB -0.991 38.063 39.000 0.090 0.000 1.024 131 F HN 0.438 nan 8.300 nan 0.000 0.494 132 S N 0.480 115.605 115.700 -0.958 0.000 2.356 132 S HA -0.053 4.437 4.470 0.033 0.000 0.223 132 S C 2.296 176.798 174.600 -0.164 0.000 1.032 132 S CA 0.960 58.815 58.200 -0.574 0.000 1.005 132 S CB -1.674 61.073 63.200 -0.755 0.000 0.867 132 S HN 0.561 nan 8.310 nan 0.000 0.449 133 G N 0.457 109.095 108.800 -0.269 0.000 2.511 133 G HA2 0.077 4.057 3.960 0.033 0.000 0.217 133 G HA3 0.077 4.057 3.960 0.033 0.000 0.217 133 G C 1.313 176.194 174.900 -0.032 0.000 1.133 133 G CA 0.686 45.719 45.100 -0.112 0.000 0.792 133 G HN 0.476 nan 8.290 nan 0.000 0.539 134 V N -0.050 119.837 119.914 -0.045 0.000 2.599 134 V HA -0.057 4.083 4.120 0.033 0.000 0.245 134 V C 2.551 178.629 176.094 -0.028 0.000 1.046 134 V CA 1.906 64.201 62.300 -0.009 0.000 1.065 134 V CB 0.360 32.199 31.823 0.027 0.000 0.703 134 V HN 0.422 nan 8.190 nan 0.000 0.464 135 Q N -0.741 118.988 119.800 -0.118 0.000 2.250 135 Q HA 0.044 4.404 4.340 0.033 0.000 0.200 135 Q C -0.057 175.556 176.000 -0.645 0.000 0.941 135 Q CA 1.071 56.673 55.803 -0.334 0.000 0.872 135 Q CB 0.186 28.614 28.738 -0.516 0.000 0.965 135 Q HN 0.640 nan 8.270 nan 0.000 0.480 136 Y N -0.770 119.534 120.300 0.007 0.000 2.598 136 Y HA 0.405 4.974 4.550 0.033 0.000 0.340 136 Y C -0.533 175.341 175.900 -0.045 0.000 1.038 136 Y CA -1.882 56.170 58.100 -0.080 0.000 1.100 136 Y CB 0.811 39.183 38.460 -0.147 0.000 1.281 136 Y HN -0.156 nan 8.280 nan 0.000 0.488 137 N N 1.320 120.036 118.700 0.026 0.000 2.663 137 N HA 0.206 4.966 4.740 0.033 0.000 0.250 137 N C -1.734 173.726 175.510 -0.083 0.000 1.129 137 N CA -0.084 52.954 53.050 -0.021 0.000 0.995 137 N CB -0.349 38.104 38.487 -0.057 0.000 1.324 137 N HN 0.422 nan 8.380 nan 0.000 0.512 138 F N 2.536 122.423 119.950 -0.106 0.000 2.438 138 F HA 0.227 4.774 4.527 0.033 0.000 0.356 138 F C 0.702 176.397 175.800 -0.175 0.000 1.099 138 F CA -0.404 57.512 58.000 -0.140 0.000 1.185 138 F CB 0.787 39.703 39.000 -0.140 0.000 1.115 138 F HN 0.131 nan 8.300 nan 0.000 0.526 139 V N 1.109 120.962 119.914 -0.101 0.000 2.881 139 V HA 0.971 5.111 4.120 0.033 0.000 0.316 139 V C -0.498 175.534 176.094 -0.103 0.000 1.070 139 V CA -1.090 61.086 62.300 -0.207 0.000 0.976 139 V CB 1.362 32.852 31.823 -0.554 0.000 1.038 139 V HN 0.866 nan 8.190 nan 0.000 0.446 140 A N 2.594 125.337 122.820 -0.129 0.000 2.365 140 A HA 0.916 5.256 4.320 0.033 0.000 0.318 140 A C -0.925 176.598 177.584 -0.100 0.000 1.091 140 A CA -0.724 51.209 52.037 -0.174 0.000 0.763 140 A CB 1.344 20.206 19.000 -0.230 0.000 1.248 140 A HN 1.502 nan 8.150 nan 0.000 0.442 141 Y N 0.021 120.295 120.300 -0.044 0.000 2.496 141 Y HA 0.827 5.397 4.550 0.033 0.000 0.331 141 Y C 0.448 176.296 175.900 -0.087 0.000 1.140 141 Y CA -0.970 57.103 58.100 -0.045 0.000 1.166 141 Y CB 0.932 39.377 38.460 -0.025 0.000 1.249 141 Y HN 0.775 nan 8.280 nan 0.000 0.479 142 G N 0.402 109.300 108.800 0.163 0.000 2.685 142 G HA2 0.581 4.561 3.960 0.033 0.000 0.298 142 G HA3 0.581 4.561 3.960 0.033 0.000 0.298 142 G C -1.013 174.070 174.900 0.305 0.000 1.277 142 G CA -0.734 44.466 45.100 0.166 0.000 0.986 142 G HN 1.095 nan 8.290 nan 0.000 0.487 143 V N -1.603 118.578 119.914 0.445 0.000 2.863 143 V HA 0.473 4.613 4.120 0.033 0.000 0.307 143 V C 0.286 176.586 176.094 0.344 0.000 1.061 143 V CA -1.112 61.364 62.300 0.292 0.000 1.024 143 V CB 1.701 33.682 31.823 0.263 0.000 1.049 143 V HN 0.692 nan 8.190 nan 0.000 0.471 144 D N 3.264 123.802 120.400 0.230 0.000 2.455 144 D HA 0.125 4.785 4.640 0.033 0.000 0.241 144 D C -1.750 174.645 176.300 0.158 0.000 1.138 144 D CA -1.004 53.091 54.000 0.159 0.000 0.877 144 D CB 1.977 42.820 40.800 0.073 0.000 1.187 144 D HN 0.451 nan 8.370 nan 0.000 0.451 145 P HA -0.051 nan 4.420 nan 0.000 0.223 145 P C 0.586 177.801 177.300 -0.141 0.000 1.151 145 P CA 0.920 63.911 63.100 -0.183 0.000 0.787 145 P CB 0.460 31.875 31.700 -0.476 0.000 0.788 146 E N -1.280 118.810 120.200 -0.183 0.000 2.099 146 E HA -0.049 4.321 4.350 0.033 0.000 0.191 146 E C 1.931 178.258 176.600 -0.456 0.000 0.962 146 E CA 1.477 57.724 56.400 -0.254 0.000 0.826 146 E CB -0.692 28.924 29.700 -0.140 0.000 0.788 146 E HN 0.239 nan 8.360 nan 0.000 0.461 147 T N -3.253 111.112 114.554 -0.315 0.000 3.051 147 T HA 0.014 4.384 4.350 0.033 0.000 0.255 147 T C 0.176 174.765 174.700 -0.186 0.000 1.085 147 T CA 0.683 62.644 62.100 -0.231 0.000 1.109 147 T CB -0.323 68.512 68.868 -0.055 0.000 0.921 147 T HN 0.340 nan 8.240 nan 0.000 0.488 148 H N -0.700 118.428 119.070 0.097 0.000 3.047 148 H HA -0.103 4.473 4.556 0.033 0.000 0.263 148 H C -0.442 175.023 175.328 0.229 0.000 1.168 148 H CA 0.145 56.272 56.048 0.131 0.000 1.152 148 H CB -2.418 27.393 29.762 0.082 0.000 1.278 148 H HN 0.343 nan 8.280 nan 0.000 0.339 149 V N 1.447 121.526 119.914 0.274 0.000 2.567 149 V HA 0.152 4.292 4.120 0.033 0.000 0.289 149 V C 1.304 177.551 176.094 0.254 0.000 1.049 149 V CA -0.554 61.955 62.300 0.347 0.000 0.969 149 V CB 1.455 33.419 31.823 0.235 0.000 0.995 149 V HN 0.206 nan 8.190 nan 0.000 0.471 150 I N 3.632 124.310 120.570 0.179 0.000 2.906 150 I HA -0.083 4.107 4.170 0.033 0.000 0.301 150 I C 0.681 176.654 176.117 -0.241 0.000 1.221 150 I CA 0.628 61.824 61.300 -0.174 0.000 1.435 150 I CB 0.039 37.710 38.000 -0.548 0.000 1.345 150 I HN 0.635 nan 8.210 nan 0.000 0.558 151 D N 7.083 127.396 120.400 -0.144 0.000 2.422 151 D HA 0.041 4.701 4.640 0.033 0.000 0.227 151 D C 0.573 176.738 176.300 -0.225 0.000 1.190 151 D CA -0.040 53.913 54.000 -0.078 0.000 0.905 151 D CB 0.415 41.236 40.800 0.036 0.000 1.034 151 D HN 0.332 nan 8.370 nan 0.000 0.507 152 Y N 1.461 121.674 120.300 -0.145 0.000 2.421 152 Y HA -0.096 4.474 4.550 0.033 0.000 0.292 152 Y C 1.964 177.746 175.900 -0.198 0.000 1.136 152 Y CA 0.564 58.502 58.100 -0.269 0.000 1.255 152 Y CB 0.239 38.530 38.460 -0.281 0.000 0.991 152 Y HN 0.379 nan 8.280 nan 0.000 0.552 153 D N -0.212 120.196 120.400 0.012 0.000 2.183 153 D HA -0.161 4.499 4.640 0.033 0.000 0.203 153 D C 1.536 177.826 176.300 -0.016 0.000 0.969 153 D CA 1.400 55.397 54.000 -0.004 0.000 0.842 153 D CB -0.180 40.627 40.800 0.011 0.000 0.957 153 D HN 0.422 nan 8.370 nan 0.000 0.484 154 D N 0.209 120.598 120.400 -0.018 0.000 2.149 154 D HA -0.101 4.559 4.640 0.033 0.000 0.201 154 D C 2.083 178.380 176.300 -0.005 0.000 0.972 154 D CA 0.440 54.449 54.000 0.014 0.000 0.835 154 D CB 0.248 41.083 40.800 0.058 0.000 0.966 154 D HN -0.111 nan 8.370 nan 0.000 0.476 155 V N 0.540 120.370 119.914 -0.141 0.000 2.332 155 V HA -0.212 3.928 4.120 0.033 0.000 0.248 155 V C 2.613 178.636 176.094 -0.119 0.000 1.055 155 V CA 1.940 64.088 62.300 -0.255 0.000 1.038 155 V CB -0.611 30.775 31.823 -0.728 0.000 0.651 155 V HN 0.229 nan 8.190 nan 0.000 0.450 156 R N -0.075 120.363 120.500 -0.102 0.000 2.073 156 R HA -0.181 4.179 4.340 0.033 0.000 0.229 156 R C 2.433 178.727 176.300 -0.009 0.000 1.120 156 R CA 1.823 57.892 56.100 -0.050 0.000 0.967 156 R CB -0.190 30.082 30.300 -0.047 0.000 0.862 156 R HN 0.688 nan 8.270 nan 0.000 0.436 157 E N 0.300 120.501 120.200 0.002 0.000 2.072 157 E HA -0.179 4.191 4.350 0.033 0.000 0.191 157 E C 1.538 178.164 176.600 0.044 0.000 0.985 157 E CA 0.998 57.407 56.400 0.016 0.000 0.801 157 E CB 0.207 29.919 29.700 0.019 0.000 0.750 157 E HN 0.109 nan 8.360 nan 0.000 0.452 158 K N 0.218 120.674 120.400 0.094 0.000 2.147 158 K HA -0.103 4.237 4.320 0.033 0.000 0.205 158 K C 1.981 178.703 176.600 0.203 0.000 1.049 158 K CA 1.054 57.466 56.287 0.208 0.000 0.936 158 K CB -0.270 32.362 32.500 0.221 0.000 0.722 158 K HN 0.202 nan 8.250 nan 0.000 0.446 159 A N 1.281 124.167 122.820 0.109 0.000 1.929 159 A HA -0.099 4.241 4.320 0.033 0.000 0.216 159 A C 2.174 179.789 177.584 0.052 0.000 1.176 159 A CA 0.950 53.037 52.037 0.085 0.000 0.628 159 A CB -0.237 18.795 19.000 0.053 0.000 0.816 159 A HN 0.213 nan 8.150 nan 0.000 0.444 160 R N -1.292 119.222 120.500 0.024 0.000 2.115 160 R HA 0.025 4.385 4.340 0.033 0.000 0.226 160 R C 1.985 178.267 176.300 -0.029 0.000 1.100 160 R CA 1.054 57.153 56.100 -0.002 0.000 0.980 160 R CB -0.321 29.973 30.300 -0.009 0.000 0.875 160 R HN 0.464 nan 8.270 nan 0.000 0.445 161 L N -0.023 121.164 121.223 -0.060 0.000 2.049 161 L HA -0.085 4.275 4.340 0.033 0.000 0.203 161 L C 1.859 178.590 176.870 -0.231 0.000 1.074 161 L CA 1.869 56.599 54.840 -0.184 0.000 0.749 161 L CB -0.324 41.553 42.059 -0.303 0.000 0.907 161 L HN 0.180 nan 8.230 nan 0.000 0.439 162 H N 0.105 119.174 119.070 -0.002 0.000 2.544 162 H HA 0.218 4.794 4.556 0.034 0.000 0.269 162 H C -0.013 175.305 175.328 -0.018 0.000 0.970 162 H CA 0.143 56.185 56.048 -0.010 0.000 1.219 162 H CB 0.277 30.033 29.762 -0.011 0.000 1.421 162 H HN 0.148 nan 8.280 nan 0.000 0.555 163 R N 0.506 121.054 120.500 0.080 0.000 3.079 163 R HA -0.101 4.259 4.340 0.033 0.000 0.254 163 R C -2.688 173.629 176.300 0.029 0.000 0.900 163 R CA -0.001 56.122 56.100 0.038 0.000 0.641 163 R CB -2.324 27.984 30.300 0.014 0.000 1.307 163 R HN 0.430 nan 8.270 nan 0.000 0.477 164 P HA 0.116 nan 4.420 nan 0.000 0.275 164 P C 0.557 177.848 177.300 -0.016 0.000 1.228 164 P CA -0.340 62.746 63.100 -0.023 0.000 0.786 164 P CB 0.934 32.611 31.700 -0.038 0.000 0.927 165 K N 0.703 121.081 120.400 -0.036 0.000 2.296 165 K HA 0.022 4.362 4.320 0.033 0.000 0.200 165 K C 0.320 176.966 176.600 0.076 0.000 1.048 165 K CA 0.527 56.826 56.287 0.019 0.000 0.966 165 K CB 0.005 32.508 32.500 0.006 0.000 0.754 165 K HN 0.322 nan 8.250 nan 0.000 0.466 166 L N 0.808 122.022 121.223 -0.015 0.000 2.431 166 L HA 0.452 4.812 4.340 0.033 0.000 0.266 166 L C -1.554 175.316 176.870 -0.000 0.000 0.978 166 L CA -0.571 54.283 54.840 0.023 0.000 0.822 166 L CB 1.897 43.915 42.059 -0.070 0.000 1.310 166 L HN -0.101 nan 8.230 nan 0.000 0.409 167 I N 5.083 125.715 120.570 0.104 0.000 2.378 167 I HA 0.476 4.666 4.170 0.033 0.000 0.291 167 I C -0.776 175.428 176.117 0.145 0.000 0.992 167 I CA -0.945 60.444 61.300 0.149 0.000 1.154 167 I CB 1.923 40.063 38.000 0.235 0.000 1.315 167 I HN 0.266 nan 8.210 nan 0.000 0.448 168 V N 5.833 125.825 119.914 0.131 0.000 2.398 168 V HA 0.678 4.818 4.120 0.033 0.000 0.286 168 V C 0.304 176.386 176.094 -0.019 0.000 1.026 168 V CA -0.424 61.894 62.300 0.029 0.000 0.868 168 V CB 1.327 33.136 31.823 -0.024 0.000 0.982 168 V HN 0.834 nan 8.190 nan 0.000 0.443 169 A N 4.197 126.891 122.820 -0.210 0.000 2.356 169 A HA 1.053 5.393 4.320 0.033 0.000 0.323 169 A C 0.066 177.558 177.584 -0.155 0.000 1.119 169 A CA 0.045 51.826 52.037 -0.425 0.000 0.790 169 A CB 1.528 19.863 19.000 -1.109 0.000 1.273 169 A HN 2.472 nan 8.150 nan 0.000 0.452 170 A N -0.878 121.922 122.820 -0.032 0.000 2.435 170 A HA 0.560 4.900 4.320 0.033 0.000 0.686 170 A C -0.270 177.435 177.584 0.201 0.000 0.139 170 A CA -0.011 52.103 52.037 0.128 0.000 0.026 170 A CB -1.499 17.588 19.000 0.145 0.000 3.973 170 A HN 2.957 nan 8.150 nan 0.000 0.548 171 A N -0.671 122.292 122.820 0.237 0.000 2.609 171 A HA 0.877 5.217 4.320 0.033 0.000 0.291 171 A C 0.590 178.271 177.584 0.162 0.000 1.096 171 A CA 0.603 52.770 52.037 0.217 0.000 0.684 171 A CB 0.899 20.012 19.000 0.189 0.000 1.282 171 A HN 1.983 nan 8.150 nan 0.000 0.412 172 S N -0.415 115.343 115.700 0.096 0.000 2.492 172 S HA 0.383 4.873 4.470 0.033 0.000 0.218 172 S C 0.860 175.297 174.600 -0.272 0.000 1.016 172 S CA 0.894 59.079 58.200 -0.024 0.000 0.916 172 S CB 0.495 63.782 63.200 0.145 0.000 0.791 172 S HN 1.685 nan 8.310 nan 0.000 0.513 173 A N 0.666 123.428 122.820 -0.097 0.000 3.106 173 A HA 0.480 4.820 4.320 0.033 0.000 0.227 173 A C -0.922 176.684 177.584 0.036 0.000 0.920 173 A CA -0.327 51.653 52.037 -0.095 0.000 1.088 173 A CB 0.061 19.020 19.000 -0.067 0.000 1.233 173 A HN 0.322 nan 8.150 nan 0.000 0.503 174 Y N 1.811 122.062 120.300 -0.081 0.000 2.345 174 Y HA 0.537 5.107 4.550 0.033 0.000 0.331 174 Y C -2.223 173.669 175.900 -0.014 0.000 0.959 174 Y CA -2.294 55.800 58.100 -0.010 0.000 1.204 174 Y CB 2.163 40.659 38.460 0.061 0.000 1.135 174 Y HN 0.247 nan 8.280 nan 0.000 0.477 175 P HA 0.081 nan 4.420 nan 0.000 0.249 175 P C -0.178 176.909 177.300 -0.355 0.000 1.229 175 P CA 0.627 63.537 63.100 -0.315 0.000 0.788 175 P CB 0.507 32.071 31.700 -0.228 0.000 1.072 176 R N -0.090 119.989 120.500 -0.701 0.000 2.828 176 R HA 0.486 4.846 4.340 0.033 0.000 0.264 176 R C 0.445 176.685 176.300 -0.100 0.000 1.022 176 R CA -1.468 54.381 56.100 -0.419 0.000 1.021 176 R CB 0.617 30.662 30.300 -0.425 0.000 1.163 176 R HN 0.020 nan 8.270 nan 0.000 0.494 177 I N 2.138 122.725 120.570 0.028 0.000 2.618 177 I HA 0.040 4.230 4.170 0.033 0.000 0.284 177 I C 0.513 176.736 176.117 0.177 0.000 1.146 177 I CA 0.303 61.637 61.300 0.057 0.000 1.425 177 I CB 0.356 38.231 38.000 -0.210 0.000 1.383 177 I HN 0.239 nan 8.210 nan 0.000 0.562 178 I N 5.680 126.350 120.570 0.167 0.000 2.396 178 I HA 0.096 4.286 4.170 0.033 0.000 0.292 178 I C 0.263 176.110 176.117 -0.450 0.000 0.999 178 I CA -0.238 61.053 61.300 -0.015 0.000 1.310 178 I CB 0.820 38.742 38.000 -0.129 0.000 1.404 178 I HN 0.482 nan 8.210 nan 0.000 0.496 179 D N 6.388 126.729 120.400 -0.098 0.000 2.468 179 D HA 0.148 4.808 4.640 0.033 0.000 0.218 179 D C 0.716 176.968 176.300 -0.080 0.000 1.155 179 D CA -0.068 53.783 54.000 -0.249 0.000 0.924 179 D CB 0.322 40.855 40.800 -0.445 0.000 1.029 179 D HN 0.351 nan 8.370 nan 0.000 0.515 180 F N 1.612 121.581 119.950 0.032 0.000 2.293 180 F HA -0.060 4.487 4.527 0.033 0.000 0.300 180 F C 2.480 178.132 175.800 -0.246 0.000 1.086 180 F CA 0.432 58.429 58.000 -0.004 0.000 1.375 180 F CB -0.025 38.954 39.000 -0.036 0.000 1.045 180 F HN 0.417 nan 8.300 nan 0.000 0.516 181 A N 0.593 123.122 122.820 -0.485 0.000 1.898 181 A HA -0.173 4.167 4.320 0.033 0.000 0.216 181 A C 2.208 179.713 177.584 -0.132 0.000 1.181 181 A CA 1.413 53.171 52.037 -0.464 0.000 0.620 181 A CB -0.479 18.241 19.000 -0.467 0.000 0.819 181 A HN 0.281 nan 8.150 nan 0.000 0.442 182 K N -1.516 118.780 120.400 -0.173 0.000 2.097 182 K HA -0.061 4.279 4.320 0.033 0.000 0.205 182 K C 1.653 178.209 176.600 -0.073 0.000 1.050 182 K CA 1.328 57.500 56.287 -0.192 0.000 0.938 182 K CB -0.317 31.889 32.500 -0.490 0.000 0.718 182 K HN 0.466 nan 8.250 nan 0.000 0.442 183 F N 1.240 121.215 119.950 0.041 0.000 2.102 183 F HA -0.188 4.360 4.527 0.035 0.000 0.298 183 F C 2.636 178.484 175.800 0.080 0.000 1.105 183 F CA 1.326 59.377 58.000 0.086 0.000 1.239 183 F CB -0.181 38.909 39.000 0.150 0.000 0.991 183 F HN -0.072 nan 8.300 nan 0.000 0.474 184 R N 0.858 121.522 120.500 0.273 0.000 2.092 184 R HA -0.153 4.207 4.340 0.033 0.000 0.231 184 R C 2.041 178.419 176.300 0.130 0.000 1.119 184 R CA 1.718 57.940 56.100 0.203 0.000 0.970 184 R CB -0.755 29.678 30.300 0.222 0.000 0.864 184 R HN 0.383 nan 8.270 nan 0.000 0.440 185 E N -0.181 120.068 120.200 0.082 0.000 2.058 185 E HA -0.191 4.179 4.350 0.033 0.000 0.194 185 E C 1.887 178.504 176.600 0.028 0.000 0.997 185 E CA 1.746 58.169 56.400 0.038 0.000 0.801 185 E CB -0.138 29.559 29.700 -0.005 0.000 0.746 185 E HN 0.415 nan 8.360 nan 0.000 0.450 186 I N 0.708 121.288 120.570 0.017 0.000 2.252 186 I HA -0.250 3.940 4.170 0.033 0.000 0.245 186 I C 2.545 178.690 176.117 0.046 0.000 1.102 186 I CA 0.962 62.266 61.300 0.006 0.000 1.385 186 I CB -0.279 37.692 38.000 -0.048 0.000 1.064 186 I HN 0.150 nan 8.210 nan 0.000 0.414 187 A N 0.487 123.365 122.820 0.096 0.000 1.902 187 A HA -0.249 4.091 4.320 0.033 0.000 0.217 187 A C 1.933 179.563 177.584 0.077 0.000 1.181 187 A CA 2.160 54.265 52.037 0.114 0.000 0.623 187 A CB -0.600 18.513 19.000 0.189 0.000 0.818 187 A HN 0.336 nan 8.150 nan 0.000 0.443 188 D N -0.793 119.653 120.400 0.076 0.000 2.178 188 D HA -0.122 4.538 4.640 0.033 0.000 0.202 188 D C 1.870 178.185 176.300 0.024 0.000 0.974 188 D CA 1.308 55.339 54.000 0.051 0.000 0.841 188 D CB -0.298 40.534 40.800 0.053 0.000 0.953 188 D HN 0.726 nan 8.370 nan 0.000 0.478 189 E N 0.299 120.511 120.200 0.021 0.000 2.077 189 E HA -0.134 4.236 4.350 0.033 0.000 0.193 189 E C 1.705 178.307 176.600 0.004 0.000 0.989 189 E CA 1.138 57.543 56.400 0.008 0.000 0.800 189 E CB 0.312 30.015 29.700 0.004 0.000 0.746 189 E HN 0.224 nan 8.360 nan 0.000 0.452 190 V N -3.287 116.632 119.914 0.008 0.000 3.621 190 V HA 0.425 4.564 4.120 0.033 0.000 0.285 190 V C 1.000 177.088 176.094 -0.010 0.000 1.346 190 V CA 0.369 62.671 62.300 0.003 0.000 1.104 190 V CB 0.037 31.868 31.823 0.013 0.000 0.913 190 V HN 0.277 nan 8.190 nan 0.000 0.432 191 G N 0.411 109.199 108.800 -0.019 0.000 2.246 191 G HA2 -0.013 3.967 3.960 0.033 0.000 0.273 191 G HA3 -0.013 3.967 3.960 0.033 0.000 0.273 191 G C 0.213 175.051 174.900 -0.103 0.000 1.055 191 G CA 0.415 45.479 45.100 -0.060 0.000 0.851 191 G HN 1.642 nan 8.290 nan 0.000 0.500 192 A N -0.683 122.102 122.820 -0.059 0.000 2.306 192 A HA 0.829 5.169 4.320 0.033 0.000 0.330 192 A C 0.011 177.543 177.584 -0.086 0.000 1.146 192 A CA -0.786 51.225 52.037 -0.044 0.000 0.827 192 A CB 0.841 19.867 19.000 0.043 0.000 1.178 192 A HN 0.543 nan 8.150 nan 0.000 0.490 193 Y N -0.008 120.263 120.300 -0.049 0.000 2.379 193 Y HA 0.369 4.939 4.550 0.034 0.000 0.337 193 Y C 0.272 176.262 175.900 0.151 0.000 1.238 193 Y CA 0.299 58.337 58.100 -0.103 0.000 1.405 193 Y CB 0.804 39.212 38.460 -0.086 0.000 1.310 193 Y HN 0.544 nan 8.280 nan 0.000 0.569 194 L N 5.082 126.629 121.223 0.541 0.000 2.305 194 L HA 0.508 4.868 4.340 0.033 0.000 0.284 194 L C -0.847 176.212 176.870 0.316 0.000 1.013 194 L CA -0.788 54.271 54.840 0.364 0.000 0.819 194 L CB 1.081 43.319 42.059 0.299 0.000 1.227 194 L HN 0.728 nan 8.230 nan 0.000 0.417 195 M N 5.794 125.529 119.600 0.225 0.000 2.294 195 M HA 0.602 5.102 4.480 0.033 0.000 0.335 195 M C -1.719 174.596 176.300 0.025 0.000 1.079 195 M CA -0.643 54.759 55.300 0.170 0.000 0.982 195 M CB 1.599 34.297 32.600 0.164 0.000 1.651 195 M HN 0.410 nan 8.290 nan 0.000 0.437 196 V N 4.237 124.127 119.914 -0.040 0.000 2.384 196 V HA 0.269 4.409 4.120 0.033 0.000 0.287 196 V C -0.612 175.419 176.094 -0.105 0.000 1.020 196 V CA -0.607 61.615 62.300 -0.129 0.000 0.850 196 V CB 1.525 33.153 31.823 -0.326 0.000 0.987 196 V HN 0.760 nan 8.190 nan 0.000 0.436 197 D N 5.698 126.065 120.400 -0.056 0.000 2.468 197 D HA 0.237 4.897 4.640 0.033 0.000 0.218 197 D C 0.805 177.107 176.300 0.003 0.000 1.155 197 D CA -0.429 53.571 54.000 -0.001 0.000 0.924 197 D CB 1.112 42.004 40.800 0.153 0.000 1.029 197 D HN 0.618 nan 8.370 nan 0.000 0.515 198 M N 1.684 121.236 119.600 -0.079 0.000 2.530 198 M HA 0.345 4.845 4.480 0.033 0.000 0.231 198 M C 1.416 177.673 176.300 -0.072 0.000 1.180 198 M CA -0.320 54.933 55.300 -0.078 0.000 0.985 198 M CB 0.623 33.117 32.600 -0.177 0.000 1.623 198 M HN 0.131 nan 8.290 nan 0.000 0.475 199 A N 1.369 124.142 122.820 -0.078 0.000 1.909 199 A HA -0.260 4.080 4.320 0.033 0.000 0.221 199 A C 2.104 179.593 177.584 -0.159 0.000 1.223 199 A CA 2.293 54.239 52.037 -0.152 0.000 0.658 199 A CB -1.416 17.464 19.000 -0.200 0.000 0.831 199 A HN 0.762 nan 8.150 nan 0.000 0.462 200 H N -0.542 118.488 119.070 -0.067 0.000 2.395 200 H HA -0.018 4.560 4.556 0.036 0.000 0.299 200 H C 1.929 177.142 175.328 -0.192 0.000 1.070 200 H CA 1.777 57.798 56.048 -0.045 0.000 1.356 200 H CB -0.037 29.829 29.762 0.174 0.000 1.401 200 H HN 0.724 nan 8.280 nan 0.000 0.524 201 I N -2.396 118.184 120.570 0.017 0.000 3.956 201 I HA 0.325 4.515 4.170 0.033 0.000 0.333 201 I C 2.268 178.378 176.117 -0.012 0.000 1.302 201 I CA 0.257 61.529 61.300 -0.047 0.000 1.122 201 I CB 0.138 38.060 38.000 -0.130 0.000 1.013 201 I HN -0.091 nan 8.210 nan 0.000 0.405 202 A N 2.194 125.010 122.820 -0.006 0.000 1.908 202 A HA -0.073 4.267 4.320 0.033 0.000 0.218 202 A C 2.358 180.119 177.584 0.295 0.000 1.181 202 A CA 2.006 54.096 52.037 0.087 0.000 0.627 202 A CB -1.417 17.589 19.000 0.011 0.000 0.818 202 A HN 0.536 nan 8.150 nan 0.000 0.445 203 G N -0.365 108.582 108.800 0.244 0.000 2.422 203 G HA2 -0.068 3.912 3.960 0.033 0.000 0.218 203 G HA3 -0.068 3.912 3.960 0.033 0.000 0.218 203 G C 1.487 176.584 174.900 0.328 0.000 1.140 203 G CA 0.948 46.291 45.100 0.405 0.000 0.775 203 G HN 0.465 nan 8.290 nan 0.000 0.545 204 L N 0.289 121.621 121.223 0.182 0.000 2.156 204 L HA 0.000 4.360 4.340 0.033 0.000 0.208 204 L C 2.853 179.867 176.870 0.240 0.000 1.095 204 L CA 0.135 55.074 54.840 0.165 0.000 0.770 204 L CB -0.558 41.593 42.059 0.152 0.000 0.914 204 L HN 0.038 nan 8.230 nan 0.000 0.439 205 V N 0.666 120.751 119.914 0.284 0.000 2.295 205 V HA -0.271 3.869 4.120 0.033 0.000 0.246 205 V C 2.852 179.128 176.094 0.304 0.000 1.049 205 V CA 1.877 64.382 62.300 0.341 0.000 1.024 205 V CB -0.864 31.177 31.823 0.363 0.000 0.648 205 V HN 0.475 nan 8.190 nan 0.000 0.447 206 A N -0.265 122.725 122.820 0.283 0.000 2.024 206 A HA -0.025 4.315 4.320 0.033 0.000 0.220 206 A C 2.118 179.751 177.584 0.082 0.000 1.164 206 A CA 1.927 53.951 52.037 -0.021 0.000 0.643 206 A CB -0.459 18.437 19.000 -0.175 0.000 0.806 206 A HN 0.625 nan 8.150 nan 0.000 0.451 207 A N -2.059 120.875 122.820 0.190 0.000 2.387 207 A HA 0.459 4.799 4.320 0.033 0.000 0.234 207 A C 1.582 179.235 177.584 0.115 0.000 1.253 207 A CA 0.981 53.116 52.037 0.163 0.000 0.894 207 A CB -0.747 18.346 19.000 0.156 0.000 0.963 207 A HN 1.841 nan 8.150 nan 0.000 0.508 208 G N -0.671 108.208 108.800 0.130 0.000 2.160 208 G HA2 -0.245 3.735 3.960 0.033 0.000 0.251 208 G HA3 -0.245 3.735 3.960 0.033 0.000 0.251 208 G C 0.531 175.501 174.900 0.117 0.000 1.008 208 G CA 0.594 45.766 45.100 0.121 0.000 0.724 208 G HN 0.551 nan 8.290 nan 0.000 0.514 209 L N -0.562 120.744 121.223 0.137 0.000 2.616 209 L HA 0.386 4.746 4.340 0.033 0.000 0.229 209 L C 0.965 177.939 176.870 0.173 0.000 1.110 209 L CA -0.201 54.709 54.840 0.118 0.000 0.884 209 L CB 0.277 42.387 42.059 0.084 0.000 1.115 209 L HN 0.386 nan 8.230 nan 0.000 0.481 210 H N 0.535 119.685 119.070 0.134 0.000 2.717 210 H HA 0.367 4.944 4.556 0.034 0.000 0.366 210 H C -2.623 172.832 175.328 0.211 0.000 1.132 210 H CA -1.933 54.216 56.048 0.168 0.000 1.180 210 H CB 2.706 32.590 29.762 0.204 0.000 1.678 210 H HN -0.253 nan 8.280 nan 0.000 0.537 211 P HA -0.080 nan 4.420 nan 0.000 0.264 211 P C -0.223 177.433 177.300 0.594 0.000 1.183 211 P CA 0.229 63.527 63.100 0.330 0.000 0.763 211 P CB 0.458 32.281 31.700 0.206 0.000 0.807 212 N N 4.327 123.281 118.700 0.423 0.000 2.430 212 N HA 0.090 4.850 4.740 0.033 0.000 0.265 212 N C -1.444 174.221 175.510 0.258 0.000 1.100 212 N CA -2.209 51.026 53.050 0.307 0.000 0.961 212 N CB 0.417 39.036 38.487 0.220 0.000 1.075 212 N HN 0.225 nan 8.380 nan 0.000 0.478 213 P HA -0.076 nan 4.420 nan 0.000 0.225 213 P C 1.370 178.591 177.300 -0.132 0.000 1.156 213 P CA 0.405 63.230 63.100 -0.459 0.000 0.787 213 P CB 0.505 31.535 31.700 -1.116 0.000 0.802 214 V N 1.995 121.848 119.914 -0.101 0.000 2.278 214 V HA -0.185 3.955 4.120 0.033 0.000 0.251 214 V C -0.218 175.810 176.094 -0.110 0.000 1.062 214 V CA 2.786 65.033 62.300 -0.090 0.000 1.038 214 V CB -2.540 29.258 31.823 -0.042 0.000 0.646 214 V HN 0.205 nan 8.190 nan 0.000 0.447 215 P HA -0.108 nan 4.420 nan 0.000 0.222 215 P C 0.877 177.924 177.300 -0.422 0.000 1.147 215 P CA 1.465 64.356 63.100 -0.348 0.000 0.790 215 P CB -0.077 31.296 31.700 -0.546 0.000 0.780 216 Y N -1.425 118.847 120.300 -0.046 0.000 2.498 216 Y HA 0.441 5.011 4.550 0.033 0.000 0.259 216 Y C 1.305 177.138 175.900 -0.111 0.000 1.086 216 Y CA -0.365 57.714 58.100 -0.036 0.000 1.287 216 Y CB -0.290 38.218 38.460 0.079 0.000 1.146 216 Y HN -0.203 nan 8.280 nan 0.000 0.523 217 A N -0.455 122.355 122.820 -0.015 0.000 2.312 217 A HA 0.390 4.730 4.320 0.033 0.000 0.326 217 A C -0.118 177.347 177.584 -0.199 0.000 1.172 217 A CA -0.449 51.540 52.037 -0.080 0.000 0.821 217 A CB 0.319 19.278 19.000 -0.068 0.000 1.166 217 A HN 0.451 nan 8.150 nan 0.000 0.493 218 H N 0.945 119.928 119.070 -0.146 0.000 2.389 218 H HA 0.098 4.674 4.556 0.033 0.000 0.299 218 H C -0.644 174.163 175.328 -0.867 0.000 1.081 218 H CA 2.116 57.874 56.048 -0.482 0.000 1.345 218 H CB -0.054 29.258 29.762 -0.749 0.000 1.393 218 H HN 0.583 nan 8.280 nan 0.000 0.520 219 F N -0.627 119.345 119.950 0.037 0.000 2.556 219 F HA 0.488 5.035 4.527 0.033 0.000 0.314 219 F C -0.881 174.875 175.800 -0.074 0.000 1.106 219 F CA -1.231 56.744 58.000 -0.042 0.000 0.911 219 F CB 1.937 40.870 39.000 -0.110 0.000 1.190 219 F HN -0.351 nan 8.300 nan 0.000 0.448 220 V N 1.682 121.634 119.914 0.063 0.000 2.444 220 V HA 0.580 4.720 4.120 0.033 0.000 0.294 220 V C -0.298 175.748 176.094 -0.079 0.000 1.022 220 V CA -0.706 61.551 62.300 -0.072 0.000 0.850 220 V CB 1.945 33.656 31.823 -0.186 0.000 0.992 220 V HN 0.890 nan 8.190 nan 0.000 0.426 221 T N 0.861 115.361 114.554 -0.089 0.000 2.925 221 T HA 0.834 5.204 4.350 0.033 0.000 0.285 221 T C -0.324 174.297 174.700 -0.131 0.000 1.021 221 T CA -0.643 61.399 62.100 -0.096 0.000 1.042 221 T CB 2.124 70.945 68.868 -0.079 0.000 1.037 221 T HN 0.720 nan 8.240 nan 0.000 0.481 222 T N 0.531 115.007 114.554 -0.130 0.000 2.786 222 T HA 0.611 4.981 4.350 0.033 0.000 0.316 222 T C -0.693 173.930 174.700 -0.128 0.000 1.503 222 T CA -0.401 61.608 62.100 -0.150 0.000 1.019 222 T CB 1.430 70.172 68.868 -0.209 0.000 1.415 222 T HN 1.178 nan 8.240 nan 0.000 0.496 223 T N -0.116 114.322 114.554 -0.194 0.000 2.918 223 T HA 0.451 4.821 4.350 0.033 0.000 0.283 223 T C 1.491 176.105 174.700 -0.144 0.000 1.001 223 T CA 0.187 62.137 62.100 -0.249 0.000 1.041 223 T CB 1.074 69.517 68.868 -0.709 0.000 1.028 223 T HN 0.763 nan 8.240 nan 0.000 0.511 224 T N -2.022 112.527 114.554 -0.009 0.000 3.054 224 T HA 0.042 4.412 4.350 0.033 0.000 0.259 224 T C 1.114 175.864 174.700 0.082 0.000 1.092 224 T CA 0.215 62.380 62.100 0.108 0.000 1.121 224 T CB -0.571 68.373 68.868 0.126 0.000 0.912 224 T HN 0.902 nan 8.240 nan 0.000 0.489 225 H N 1.271 120.337 119.070 -0.006 0.000 2.417 225 H HA 0.559 5.136 4.556 0.036 0.000 0.325 225 H C 0.509 175.810 175.328 -0.045 0.000 1.549 225 H CA -0.418 55.614 56.048 -0.027 0.000 1.476 225 H CB 0.502 30.233 29.762 -0.052 0.000 1.732 225 H HN 0.161 nan 8.280 nan 0.000 0.695 226 K N -2.038 118.339 120.400 -0.037 0.000 3.846 226 K HA -0.230 4.110 4.320 0.033 0.000 0.381 226 K C 1.499 178.073 176.600 -0.043 0.000 1.736 226 K CA 1.214 57.417 56.287 -0.139 0.000 0.710 226 K CB -1.856 30.419 32.500 -0.375 0.000 1.070 226 K HN 0.817 nan 8.250 nan 0.000 0.593 227 T N -0.002 114.497 114.554 -0.091 0.000 2.881 227 T HA -0.094 4.276 4.350 0.033 0.000 0.270 227 T C 1.727 176.588 174.700 0.269 0.000 1.068 227 T CA 1.555 63.669 62.100 0.023 0.000 1.131 227 T CB -0.066 68.718 68.868 -0.140 0.000 0.871 227 T HN 0.331 nan 8.240 nan 0.000 0.479 228 L N 1.281 122.635 121.223 0.219 0.000 2.265 228 L HA 0.263 4.623 4.340 0.033 0.000 0.215 228 L C 1.707 178.737 176.870 0.268 0.000 1.117 228 L CA 1.181 56.197 54.840 0.293 0.000 0.782 228 L CB -1.230 40.958 42.059 0.216 0.000 0.914 228 L HN 0.485 nan 8.230 nan 0.000 0.441 229 R N -1.279 119.356 120.500 0.225 0.000 3.531 229 R HA -0.155 4.205 4.340 0.033 0.000 0.280 229 R C 0.519 176.872 176.300 0.088 0.000 1.130 229 R CA 0.396 56.600 56.100 0.174 0.000 0.757 229 R CB -1.730 28.723 30.300 0.255 0.000 1.218 229 R HN 0.561 nan 8.270 nan 0.000 0.454 230 G N 0.128 108.971 108.800 0.071 0.000 2.795 230 G HA2 0.673 4.653 3.960 0.033 0.000 0.267 230 G HA3 0.673 4.653 3.960 0.033 0.000 0.267 230 G C -2.556 172.355 174.900 0.019 0.000 1.362 230 G CA -0.908 44.195 45.100 0.004 0.000 1.048 230 G HN 0.130 nan 8.290 nan 0.000 0.547 231 P HA 0.168 nan 4.420 nan 0.000 0.272 231 P C -0.567 176.741 177.300 0.013 0.000 1.240 231 P CA -0.478 62.601 63.100 -0.036 0.000 0.791 231 P CB 0.943 32.590 31.700 -0.089 0.000 0.978 232 R N 0.390 120.842 120.500 -0.079 0.000 2.351 232 R HA 0.495 4.855 4.340 0.033 0.000 0.318 232 R C 0.330 176.618 176.300 -0.021 0.000 1.055 232 R CA 0.597 56.583 56.100 -0.191 0.000 0.968 232 R CB -0.667 29.416 30.300 -0.360 0.000 0.974 232 R HN 0.839 nan 8.270 nan 0.000 0.439 233 G N 1.345 110.251 108.800 0.176 0.000 2.320 233 G HA2 0.410 4.390 3.960 0.033 0.000 0.296 233 G HA3 0.410 4.390 3.960 0.033 0.000 0.296 233 G C -1.301 173.680 174.900 0.134 0.000 1.306 233 G CA -0.418 44.751 45.100 0.115 0.000 0.836 233 G HN 0.748 nan 8.290 nan 0.000 0.517 234 G N -1.349 107.493 108.800 0.069 0.000 2.644 234 G HA2 0.805 4.785 3.960 0.033 0.000 0.307 234 G HA3 0.805 4.785 3.960 0.033 0.000 0.307 234 G C -0.798 174.124 174.900 0.036 0.000 1.250 234 G CA -0.538 44.582 45.100 0.034 0.000 0.996 234 G HN 1.057 nan 8.290 nan 0.000 0.489 235 M N -0.074 119.533 119.600 0.012 0.000 2.471 235 M HA 0.598 5.098 4.480 0.033 0.000 0.284 235 M C -2.046 174.238 176.300 -0.028 0.000 1.203 235 M CA -0.651 54.660 55.300 0.018 0.000 0.915 235 M CB 2.279 34.918 32.600 0.065 0.000 1.734 235 M HN 0.392 nan 8.290 nan 0.000 0.485 236 I N 4.755 125.316 120.570 -0.014 0.000 2.436 236 I HA 0.471 4.661 4.170 0.033 0.000 0.289 236 I C -1.263 174.848 176.117 -0.009 0.000 1.010 236 I CA -0.694 60.602 61.300 -0.007 0.000 1.098 236 I CB 1.872 39.894 38.000 0.037 0.000 1.266 236 I HN 0.580 nan 8.210 nan 0.000 0.434 237 L N 6.364 127.574 121.223 -0.022 0.000 2.334 237 L HA 0.812 5.172 4.340 0.033 0.000 0.276 237 L C -0.459 176.460 176.870 0.082 0.000 1.014 237 L CA -0.613 54.221 54.840 -0.010 0.000 0.815 237 L CB 1.797 43.796 42.059 -0.100 0.000 1.268 237 L HN 0.793 nan 8.230 nan 0.000 0.428 238 C N -0.040 119.346 119.300 0.143 0.000 3.321 238 C HA 0.499 4.979 4.460 0.033 0.000 0.329 238 C C -0.589 174.506 174.990 0.174 0.000 1.394 238 C CA -1.013 58.114 59.018 0.182 0.000 1.291 238 C CB 1.813 29.756 27.740 0.338 0.000 1.606 238 C HN 0.890 nan 8.230 nan 0.000 0.463 239 Q N 0.995 120.891 119.800 0.160 0.000 2.471 239 Q HA 0.234 4.594 4.340 0.033 0.000 0.223 239 Q C 0.664 176.683 176.000 0.032 0.000 1.045 239 Q CA 0.085 55.930 55.803 0.070 0.000 0.956 239 Q CB 0.770 29.506 28.738 -0.003 0.000 1.249 239 Q HN 0.864 nan 8.270 nan 0.000 0.549 240 E N 0.879 121.056 120.200 -0.038 0.000 2.160 240 E HA -0.249 4.121 4.350 0.033 0.000 0.195 240 E C 1.988 178.487 176.600 -0.168 0.000 0.991 240 E CA 2.166 58.516 56.400 -0.083 0.000 0.810 240 E CB -0.066 29.592 29.700 -0.070 0.000 0.742 240 E HN 0.739 nan 8.360 nan 0.000 0.466 241 Q N -1.285 118.343 119.800 -0.286 0.000 2.291 241 Q HA -0.126 4.234 4.340 0.033 0.000 0.205 241 Q C 0.986 176.701 176.000 -0.474 0.000 0.970 241 Q CA 1.291 56.828 55.803 -0.443 0.000 0.876 241 Q CB -0.241 28.116 28.738 -0.635 0.000 0.935 241 Q HN 0.322 nan 8.270 nan 0.000 0.455 242 F N -0.069 119.881 119.950 -0.000 0.000 2.704 242 F HA 0.494 5.041 4.527 0.033 0.000 0.304 242 F C 2.143 177.938 175.800 -0.009 0.000 1.094 242 F CA -0.215 57.823 58.000 0.065 0.000 1.275 242 F CB -0.083 39.042 39.000 0.208 0.000 1.073 242 F HN 0.121 nan 8.300 nan 0.000 0.586 243 A N 0.832 123.623 122.820 -0.049 0.000 1.903 243 A HA -0.299 4.041 4.320 0.033 0.000 0.219 243 A C 2.349 179.729 177.584 -0.340 0.000 1.191 243 A CA 2.300 54.055 52.037 -0.470 0.000 0.638 243 A CB -0.677 17.839 19.000 -0.807 0.000 0.823 243 A HN 0.350 nan 8.150 nan 0.000 0.451 244 K N -0.777 119.513 120.400 -0.183 0.000 2.025 244 K HA -0.183 4.157 4.320 0.033 0.000 0.207 244 K C 2.326 178.912 176.600 -0.023 0.000 1.049 244 K CA 1.635 57.858 56.287 -0.107 0.000 0.933 244 K CB -0.209 32.252 32.500 -0.066 0.000 0.714 244 K HN 0.661 nan 8.250 nan 0.000 0.438 245 Q N 0.207 120.031 119.800 0.039 0.000 2.084 245 Q HA -0.130 4.230 4.340 0.033 0.000 0.202 245 Q C 2.086 178.138 176.000 0.086 0.000 0.978 245 Q CA 1.116 56.965 55.803 0.077 0.000 0.844 245 Q CB 0.003 28.817 28.738 0.126 0.000 0.898 245 Q HN 0.308 nan 8.270 nan 0.000 0.426 246 I N 1.339 121.974 120.570 0.109 0.000 2.226 246 I HA -0.234 3.956 4.170 0.033 0.000 0.245 246 I C 1.543 177.728 176.117 0.113 0.000 1.100 246 I CA 1.397 62.765 61.300 0.114 0.000 1.374 246 I CB -0.945 37.171 38.000 0.193 0.000 1.057 246 I HN 0.203 nan 8.210 nan 0.000 0.413 247 D N 0.956 121.386 120.400 0.050 0.000 2.117 247 D HA -0.169 4.491 4.640 0.033 0.000 0.197 247 D C 2.222 178.651 176.300 0.215 0.000 0.987 247 D CA 1.155 55.152 54.000 -0.005 0.000 0.829 247 D CB -0.111 40.429 40.800 -0.433 0.000 0.961 247 D HN 0.304 nan 8.370 nan 0.000 0.460 248 K N 0.357 120.842 120.400 0.141 0.000 2.097 248 K HA -0.009 4.331 4.320 0.033 0.000 0.205 248 K C 2.074 178.777 176.600 0.171 0.000 1.050 248 K CA 0.952 57.329 56.287 0.151 0.000 0.938 248 K CB -0.017 32.538 32.500 0.092 0.000 0.718 248 K HN 0.025 nan 8.250 nan 0.000 0.442 249 A N 1.517 124.455 122.820 0.195 0.000 1.902 249 A HA -0.156 4.184 4.320 0.033 0.000 0.217 249 A C 2.035 179.693 177.584 0.124 0.000 1.181 249 A CA 1.175 53.373 52.037 0.269 0.000 0.623 249 A CB -0.361 18.791 19.000 0.253 0.000 0.818 249 A HN 0.089 nan 8.150 nan 0.000 0.443 250 I N -2.581 118.077 120.570 0.148 0.000 2.163 250 I HA 0.023 4.213 4.170 0.033 0.000 0.240 250 I C 0.637 176.856 176.117 0.170 0.000 1.081 250 I CA 1.299 62.672 61.300 0.122 0.000 1.353 250 I CB -0.635 37.474 38.000 0.182 0.000 1.054 250 I HN 0.354 nan 8.210 nan 0.000 0.407 251 F N 2.463 122.471 119.950 0.098 0.000 2.573 251 F HA 0.427 4.976 4.527 0.036 0.000 0.316 251 F C -2.273 173.595 175.800 0.113 0.000 1.148 251 F CA -1.964 56.059 58.000 0.039 0.000 0.940 251 F CB 1.974 40.928 39.000 -0.077 0.000 1.214 251 F HN -0.231 nan 8.300 nan 0.000 0.448 252 P HA 0.194 nan 4.420 nan 0.000 0.256 252 P C 0.955 178.057 177.300 -0.330 0.000 1.384 252 P CA 0.481 62.991 63.100 -0.983 0.000 0.879 252 P CB 0.351 31.509 31.700 -0.904 0.000 1.403 253 G N 2.245 110.960 108.800 -0.143 0.000 2.575 253 G HA2 -0.185 3.795 3.960 0.033 0.000 0.215 253 G HA3 -0.185 3.795 3.960 0.033 0.000 0.215 253 G C 1.242 175.884 174.900 -0.430 0.000 1.262 253 G CA 1.113 46.115 45.100 -0.163 0.000 0.807 253 G HN 0.427 nan 8.290 nan 0.000 0.567 254 I N -3.361 116.998 120.570 -0.351 0.000 4.323 254 I HA 0.438 4.628 4.170 0.033 0.000 0.328 254 I C 0.729 176.764 176.117 -0.137 0.000 1.310 254 I CA -0.172 60.923 61.300 -0.343 0.000 1.186 254 I CB 0.520 38.273 38.000 -0.410 0.000 1.130 254 I HN 0.069 nan 8.210 nan 0.000 0.411 255 Q N 0.913 120.690 119.800 -0.037 0.000 2.495 255 Q HA 0.666 5.026 4.340 0.033 0.000 0.283 255 Q C 0.002 176.133 176.000 0.218 0.000 1.097 255 Q CA -0.438 55.402 55.803 0.062 0.000 0.836 255 Q CB 2.275 30.975 28.738 -0.065 0.000 1.426 255 Q HN 0.287 nan 8.270 nan 0.000 0.459 256 G N -0.558 108.384 108.800 0.236 0.000 3.414 256 G HA2 0.468 4.448 3.960 0.033 0.000 0.196 256 G HA3 0.468 4.448 3.960 0.033 0.000 0.196 256 G C -0.272 174.663 174.900 0.059 0.000 1.486 256 G CA -0.157 45.109 45.100 0.276 0.000 0.811 256 G HN 0.591 nan 8.290 nan 0.000 0.704 257 G N 1.613 110.490 108.800 0.129 0.000 2.398 257 G HA2 0.485 4.465 3.960 0.033 0.000 0.246 257 G HA3 0.485 4.465 3.960 0.033 0.000 0.246 257 G C -2.133 172.753 174.900 -0.024 0.000 1.289 257 G CA -0.298 44.803 45.100 0.002 0.000 0.869 257 G HN 0.395 nan 8.290 nan 0.000 0.543 258 P HA 0.252 nan 4.420 nan 0.000 0.278 258 P C -0.220 177.080 177.300 -0.001 0.000 1.258 258 P CA -0.618 62.464 63.100 -0.030 0.000 0.811 258 P CB 1.281 32.902 31.700 -0.132 0.000 1.063 259 L N 2.087 123.331 121.223 0.035 0.000 2.328 259 L HA 0.178 4.538 4.340 0.033 0.000 0.280 259 L C 1.719 178.537 176.870 -0.088 0.000 1.111 259 L CA -0.533 54.283 54.840 -0.040 0.000 0.909 259 L CB -0.007 41.941 42.059 -0.185 0.000 1.277 259 L HN 0.215 nan 8.230 nan 0.000 0.433 260 M N 1.444 121.074 119.600 0.050 0.000 2.213 260 M HA -0.149 4.351 4.480 0.033 0.000 0.263 260 M C 2.371 178.701 176.300 0.050 0.000 1.062 260 M CA 1.519 56.841 55.300 0.036 0.000 1.105 260 M CB -1.095 31.531 32.600 0.043 0.000 1.385 260 M HN 0.645 nan 8.290 nan 0.000 0.417 261 H N -0.801 118.240 119.070 -0.049 0.000 2.423 261 H HA 0.047 4.610 4.556 0.012 0.000 0.297 261 H C 2.048 177.345 175.328 -0.051 0.000 1.075 261 H CA 1.356 57.376 56.048 -0.046 0.000 1.342 261 H CB -1.341 28.392 29.762 -0.047 0.000 1.395 261 H HN 0.253 nan 8.280 nan 0.000 0.530 262 V N 1.489 121.096 119.914 -0.512 0.000 2.488 262 V HA -0.140 4.000 4.120 0.033 0.000 0.246 262 V C 2.940 178.915 176.094 -0.198 0.000 1.046 262 V CA 1.271 63.367 62.300 -0.340 0.000 1.053 262 V CB -0.499 31.105 31.823 -0.365 0.000 0.679 262 V HN 0.232 nan 8.190 nan 0.000 0.458 263 I N 0.782 121.258 120.570 -0.156 0.000 2.286 263 I HA -0.230 3.960 4.170 0.033 0.000 0.248 263 I C 2.674 178.724 176.117 -0.112 0.000 1.115 263 I CA 1.373 62.608 61.300 -0.108 0.000 1.392 263 I CB -0.540 37.427 38.000 -0.056 0.000 1.065 263 I HN 0.285 nan 8.210 nan 0.000 0.418 264 A N 0.812 123.584 122.820 -0.081 0.000 1.908 264 A HA -0.200 4.140 4.320 0.033 0.000 0.218 264 A C 2.533 180.050 177.584 -0.112 0.000 1.181 264 A CA 1.996 53.993 52.037 -0.066 0.000 0.627 264 A CB -0.817 18.172 19.000 -0.019 0.000 0.818 264 A HN 0.435 nan 8.150 nan 0.000 0.445 265 A N -0.501 122.241 122.820 -0.130 0.000 1.969 265 A HA -0.093 4.247 4.320 0.033 0.000 0.218 265 A C 2.074 179.497 177.584 -0.267 0.000 1.169 265 A CA 1.644 53.588 52.037 -0.154 0.000 0.635 265 A CB -0.360 18.567 19.000 -0.122 0.000 0.810 265 A HN 0.554 nan 8.150 nan 0.000 0.445 266 K N -0.116 120.073 120.400 -0.352 0.000 2.032 266 K HA -0.103 4.237 4.320 0.033 0.000 0.209 266 K C 2.349 178.325 176.600 -1.041 0.000 1.048 266 K CA 1.206 57.063 56.287 -0.717 0.000 0.927 266 K CB -0.374 31.793 32.500 -0.556 0.000 0.712 266 K HN 0.427 nan 8.250 nan 0.000 0.441 267 A N 1.137 123.653 122.820 -0.507 0.000 1.892 267 A HA -0.170 4.170 4.320 0.033 0.000 0.218 267 A C 2.408 179.872 177.584 -0.199 0.000 1.188 267 A CA 1.818 53.705 52.037 -0.249 0.000 0.631 267 A CB -0.871 18.080 19.000 -0.082 0.000 0.822 267 A HN 0.091 nan 8.150 nan 0.000 0.447 268 V N -0.177 119.622 119.914 -0.192 0.000 2.287 268 V HA -0.274 3.866 4.120 0.033 0.000 0.248 268 V C 3.049 179.058 176.094 -0.141 0.000 1.053 268 V CA 2.087 64.312 62.300 -0.126 0.000 1.027 268 V CB -1.370 30.394 31.823 -0.099 0.000 0.646 268 V HN 0.637 nan 8.190 nan 0.000 0.447 269 A N -0.583 122.098 122.820 -0.233 0.000 1.933 269 A HA -0.154 4.186 4.320 0.033 0.000 0.218 269 A C 2.135 179.663 177.584 -0.093 0.000 1.175 269 A CA 1.729 53.652 52.037 -0.190 0.000 0.628 269 A CB -0.711 18.152 19.000 -0.227 0.000 0.814 269 A HN 0.549 nan 8.150 nan 0.000 0.444 270 F N -0.075 119.795 119.950 -0.133 0.000 2.186 270 F HA -0.069 4.486 4.527 0.046 0.000 0.299 270 F C 2.713 178.410 175.800 -0.173 0.000 1.090 270 F CA 0.240 58.140 58.000 -0.166 0.000 1.307 270 F CB -0.486 38.453 39.000 -0.102 0.000 1.019 270 F HN 0.368 nan 8.300 nan 0.000 0.489 271 G N 0.287 109.120 108.800 0.054 0.000 2.440 271 G HA2 -0.238 3.742 3.960 0.033 0.000 0.218 271 G HA3 -0.238 3.742 3.960 0.033 0.000 0.218 271 G C 1.380 176.258 174.900 -0.037 0.000 1.154 271 G CA 0.839 45.939 45.100 0.001 0.000 0.767 271 G HN 0.340 nan 8.290 nan 0.000 0.552 272 E N 0.450 120.610 120.200 -0.067 0.000 2.106 272 E HA -0.000 4.370 4.350 0.033 0.000 0.192 272 E C 2.866 179.367 176.600 -0.164 0.000 0.984 272 E CA 0.718 57.073 56.400 -0.075 0.000 0.806 272 E CB -0.158 29.501 29.700 -0.067 0.000 0.750 272 E HN 0.422 nan 8.360 nan 0.000 0.458 273 A N 0.836 123.419 122.820 -0.395 0.000 2.015 273 A HA -0.080 4.260 4.320 0.033 0.000 0.219 273 A C 2.050 179.482 177.584 -0.254 0.000 1.163 273 A CA 0.740 52.327 52.037 -0.751 0.000 0.646 273 A CB -0.345 18.143 19.000 -0.853 0.000 0.806 273 A HN 0.133 nan 8.150 nan 0.000 0.448 274 L N -0.705 120.433 121.223 -0.142 0.000 2.395 274 L HA -0.034 4.326 4.340 0.033 0.000 0.218 274 L C 1.032 177.901 176.870 -0.001 0.000 1.130 274 L CA 0.175 54.973 54.840 -0.070 0.000 0.826 274 L CB -0.231 41.791 42.059 -0.061 0.000 0.941 274 L HN 0.453 nan 8.230 nan 0.000 0.451 275 Q N -0.252 119.566 119.800 0.030 0.000 2.306 275 Q HA -0.008 4.352 4.340 0.033 0.000 0.241 275 Q C 0.533 176.602 176.000 0.115 0.000 0.948 275 Q CA -0.505 55.338 55.803 0.066 0.000 0.886 275 Q CB 1.085 29.863 28.738 0.067 0.000 1.227 275 Q HN 0.019 nan 8.270 nan 0.000 0.457 276 D N 1.236 121.690 120.400 0.091 0.000 2.149 276 D HA -0.181 4.479 4.640 0.033 0.000 0.198 276 D C 1.198 177.570 176.300 0.121 0.000 0.990 276 D CA 1.447 55.503 54.000 0.094 0.000 0.839 276 D CB -0.060 40.778 40.800 0.064 0.000 0.948 276 D HN 0.639 nan 8.370 nan 0.000 0.460 277 D N -0.039 120.438 120.400 0.128 0.000 2.219 277 D HA -0.184 4.476 4.640 0.033 0.000 0.205 277 D C 1.982 178.399 176.300 0.195 0.000 0.970 277 D CA 0.327 54.408 54.000 0.134 0.000 0.851 277 D CB -1.022 39.843 40.800 0.108 0.000 0.943 277 D HN 0.255 nan 8.370 nan 0.000 0.488 278 F N 1.222 121.233 119.950 0.102 0.000 2.186 278 F HA -0.010 4.536 4.527 0.033 0.000 0.299 278 F C 2.039 177.955 175.800 0.194 0.000 1.090 278 F CA 1.141 59.243 58.000 0.169 0.000 1.307 278 F CB 0.061 39.130 39.000 0.115 0.000 1.019 278 F HN -0.233 nan 8.300 nan 0.000 0.489 279 K N 0.505 121.043 120.400 0.231 0.000 2.063 279 K HA -0.124 4.216 4.320 0.033 0.000 0.208 279 K C 2.250 178.859 176.600 0.014 0.000 1.048 279 K CA 1.419 57.769 56.287 0.105 0.000 0.928 279 K CB -0.774 31.796 32.500 0.115 0.000 0.713 279 K HN 0.331 nan 8.250 nan 0.000 0.442 280 A N -0.015 122.833 122.820 0.046 0.000 1.930 280 A HA -0.179 4.161 4.320 0.033 0.000 0.217 280 A C 2.116 179.704 177.584 0.006 0.000 1.175 280 A CA 1.378 53.432 52.037 0.029 0.000 0.627 280 A CB -0.804 18.230 19.000 0.057 0.000 0.815 280 A HN 0.454 nan 8.150 nan 0.000 0.443 281 Y N 0.876 121.103 120.300 -0.121 0.000 2.128 281 Y HA -0.141 4.432 4.550 0.038 0.000 0.284 281 Y C 2.522 178.286 175.900 -0.227 0.000 1.154 281 Y CA 1.471 59.465 58.100 -0.177 0.000 1.149 281 Y CB -0.706 37.599 38.460 -0.257 0.000 0.976 281 Y HN 0.272 nan 8.280 nan 0.000 0.505 282 A N 0.450 122.893 122.820 -0.627 0.000 1.969 282 A HA -0.167 4.173 4.320 0.033 0.000 0.218 282 A C 2.342 179.722 177.584 -0.340 0.000 1.169 282 A CA 1.723 53.371 52.037 -0.648 0.000 0.635 282 A CB -0.757 17.984 19.000 -0.431 0.000 0.810 282 A HN 0.551 nan 8.150 nan 0.000 0.445 283 K N -0.367 119.914 120.400 -0.199 0.000 2.057 283 K HA -0.111 4.229 4.320 0.033 0.000 0.206 283 K C 2.238 178.772 176.600 -0.110 0.000 1.050 283 K CA 1.168 57.392 56.287 -0.105 0.000 0.935 283 K CB -0.161 32.310 32.500 -0.048 0.000 0.715 283 K HN 0.418 nan 8.250 nan 0.000 0.439 284 R N 0.162 120.582 120.500 -0.134 0.000 2.120 284 R HA -0.095 4.265 4.340 0.033 0.000 0.234 284 R C 2.218 178.443 176.300 -0.125 0.000 1.123 284 R CA 1.156 57.200 56.100 -0.094 0.000 0.975 284 R CB -0.240 30.034 30.300 -0.044 0.000 0.866 284 R HN 0.074 nan 8.270 nan 0.000 0.446 285 V N 0.408 120.164 119.914 -0.264 0.000 2.295 285 V HA -0.213 3.927 4.120 0.033 0.000 0.246 285 V C 2.325 178.369 176.094 -0.082 0.000 1.049 285 V CA 1.657 63.825 62.300 -0.220 0.000 1.024 285 V CB -0.303 31.289 31.823 -0.385 0.000 0.648 285 V HN 0.108 nan 8.190 nan 0.000 0.447 286 V N 0.047 119.916 119.914 -0.075 0.000 2.379 286 V HA -0.200 3.940 4.120 0.033 0.000 0.245 286 V C 2.252 178.338 176.094 -0.012 0.000 1.044 286 V CA 1.953 64.244 62.300 -0.015 0.000 1.036 286 V CB -0.705 31.118 31.823 -0.001 0.000 0.664 286 V HN 0.524 nan 8.190 nan 0.000 0.453 287 D N 0.438 120.825 120.400 -0.023 0.000 2.097 287 D HA -0.138 4.522 4.640 0.033 0.000 0.195 287 D C 2.081 178.382 176.300 0.001 0.000 0.989 287 D CA 1.175 55.169 54.000 -0.009 0.000 0.827 287 D CB -0.411 40.383 40.800 -0.010 0.000 0.966 287 D HN 0.333 nan 8.370 nan 0.000 0.456 288 N N 0.574 119.276 118.700 0.003 0.000 2.166 288 N HA -0.088 4.672 4.740 0.033 0.000 0.186 288 N C 1.693 177.216 175.510 0.022 0.000 1.019 288 N CA 1.199 54.264 53.050 0.024 0.000 0.856 288 N CB -0.347 38.165 38.487 0.042 0.000 0.993 288 N HN 0.129 nan 8.380 nan 0.000 0.426 289 A N 0.834 123.660 122.820 0.011 0.000 1.902 289 A HA -0.132 4.208 4.320 0.033 0.000 0.217 289 A C 2.243 179.825 177.584 -0.003 0.000 1.181 289 A CA 1.527 53.565 52.037 0.002 0.000 0.623 289 A CB -0.386 18.613 19.000 -0.001 0.000 0.818 289 A HN 0.152 nan 8.150 nan 0.000 0.443 290 K N -0.474 119.926 120.400 -0.000 0.000 2.026 290 K HA -0.133 4.207 4.320 0.033 0.000 0.208 290 K C 2.243 178.848 176.600 0.007 0.000 1.048 290 K CA 1.689 57.977 56.287 0.000 0.000 0.929 290 K CB -0.192 32.309 32.500 0.001 0.000 0.713 290 K HN 0.356 nan 8.250 nan 0.000 0.439 291 R N 0.228 120.735 120.500 0.012 0.000 2.073 291 R HA -0.068 4.292 4.340 0.033 0.000 0.234 291 R C 2.020 178.333 176.300 0.022 0.000 1.134 291 R CA 1.290 57.400 56.100 0.017 0.000 0.952 291 R CB -0.834 29.477 30.300 0.020 0.000 0.850 291 R HN 0.211 nan 8.270 nan 0.000 0.433 292 L N 0.363 121.599 121.223 0.023 0.000 2.042 292 L HA -0.022 4.338 4.340 0.033 0.000 0.210 292 L C 2.127 179.006 176.870 0.016 0.000 1.076 292 L CA 2.239 57.093 54.840 0.023 0.000 0.749 292 L CB -1.099 40.971 42.059 0.020 0.000 0.893 292 L HN 0.311 nan 8.230 nan 0.000 0.432 293 A N -1.623 121.201 122.820 0.007 0.000 1.865 293 A HA -0.276 4.064 4.320 0.033 0.000 0.217 293 A C 2.543 180.145 177.584 0.029 0.000 1.191 293 A CA 2.255 54.297 52.037 0.008 0.000 0.623 293 A CB -1.340 17.657 19.000 -0.004 0.000 0.826 293 A HN 0.532 nan 8.150 nan 0.000 0.444 294 S N -0.494 115.222 115.700 0.026 0.000 2.359 294 S HA -0.085 4.405 4.470 0.033 0.000 0.224 294 S C 2.166 176.792 174.600 0.044 0.000 1.035 294 S CA 1.765 59.983 58.200 0.030 0.000 1.018 294 S CB -0.526 62.687 63.200 0.021 0.000 0.876 294 S HN 0.881 nan 8.310 nan 0.000 0.448 295 A N 1.006 123.853 122.820 0.045 0.000 1.930 295 A HA 0.095 4.435 4.320 0.033 0.000 0.217 295 A C 2.215 179.858 177.584 0.099 0.000 1.175 295 A CA 1.275 53.346 52.037 0.058 0.000 0.627 295 A CB -0.680 18.349 19.000 0.049 0.000 0.815 295 A HN 0.578 nan 8.150 nan 0.000 0.443 296 L N -1.012 120.279 121.223 0.113 0.000 2.056 296 L HA -0.233 4.127 4.340 0.033 0.000 0.207 296 L C 2.868 179.906 176.870 0.280 0.000 1.078 296 L CA 1.464 56.438 54.840 0.222 0.000 0.749 296 L CB -0.486 41.631 42.059 0.097 0.000 0.901 296 L HN 0.463 nan 8.230 nan 0.000 0.433 297 Q N -0.442 119.450 119.800 0.154 0.000 2.084 297 Q HA -0.236 4.124 4.340 0.033 0.000 0.202 297 Q C 2.033 178.072 176.000 0.065 0.000 0.978 297 Q CA 1.581 57.450 55.803 0.109 0.000 0.844 297 Q CB -0.296 28.482 28.738 0.067 0.000 0.898 297 Q HN 0.479 nan 8.270 nan 0.000 0.426 298 N N 0.438 119.174 118.700 0.060 0.000 2.289 298 N HA -0.185 4.575 4.740 0.033 0.000 0.184 298 N C 1.111 176.630 175.510 0.016 0.000 1.016 298 N CA 0.840 53.909 53.050 0.033 0.000 0.872 298 N CB 0.233 38.740 38.487 0.034 0.000 0.973 298 N HN 0.221 nan 8.380 nan 0.000 0.433 299 E N -0.316 119.912 120.200 0.046 0.000 2.427 299 E HA 0.009 4.379 4.350 0.033 0.000 0.196 299 E C 1.068 177.526 176.600 -0.237 0.000 1.028 299 E CA 0.664 57.048 56.400 -0.026 0.000 0.864 299 E CB 0.002 29.784 29.700 0.137 0.000 0.813 299 E HN 0.585 nan 8.360 nan 0.000 0.514 300 G N 0.827 109.519 108.800 -0.181 0.000 2.148 300 G HA2 -0.220 3.760 3.960 0.033 0.000 0.203 300 G HA3 -0.220 3.760 3.960 0.033 0.000 0.203 300 G C -0.113 174.620 174.900 -0.279 0.000 0.993 300 G CA -0.397 44.560 45.100 -0.238 0.000 0.661 300 G HN 0.110 nan 8.290 nan 0.000 0.518 301 F N 1.876 121.829 119.950 0.006 0.000 2.396 301 F HA 0.569 5.117 4.527 0.034 0.000 0.343 301 F C 1.163 176.967 175.800 0.007 0.000 1.104 301 F CA -0.066 57.938 58.000 0.005 0.000 1.161 301 F CB 1.395 40.397 39.000 0.004 0.000 1.146 301 F HN -0.080 nan 8.300 nan 0.000 0.522 302 T N 5.054 119.733 114.554 0.209 0.000 2.817 302 T HA 0.531 4.901 4.350 0.033 0.000 0.293 302 T C -0.117 174.652 174.700 0.115 0.000 0.964 302 T CA -0.465 61.713 62.100 0.129 0.000 1.085 302 T CB 0.302 69.229 68.868 0.098 0.000 0.921 302 T HN 0.277 nan 8.240 nan 0.000 0.502 303 L N 2.968 124.242 121.223 0.086 0.000 2.325 303 L HA 0.511 4.871 4.340 0.033 0.000 0.278 303 L C 0.080 176.986 176.870 0.060 0.000 1.023 303 L CA -1.363 53.506 54.840 0.048 0.000 0.811 303 L CB 1.554 43.633 42.059 0.032 0.000 1.249 303 L HN 0.312 nan 8.230 nan 0.000 0.431 304 V N 2.666 122.582 119.914 0.004 0.000 2.540 304 V HA -0.033 4.107 4.120 0.033 0.000 0.297 304 V C 1.118 177.285 176.094 0.123 0.000 1.024 304 V CA 1.210 63.503 62.300 -0.011 0.000 1.105 304 V CB 0.799 32.514 31.823 -0.180 0.000 0.938 304 V HN 1.170 nan 8.190 nan 0.000 0.482 305 S N 2.471 118.413 115.700 0.404 0.000 2.857 305 S HA -0.200 4.290 4.470 0.033 0.000 0.268 305 S C 1.331 175.979 174.600 0.081 0.000 1.297 305 S CA 1.091 59.408 58.200 0.194 0.000 1.280 305 S CB -1.938 61.299 63.200 0.063 0.000 1.562 305 S HN 2.812 nan 8.310 nan 0.000 0.661 306 G N -0.185 108.669 108.800 0.090 0.000 2.143 306 G HA2 0.331 4.311 3.960 0.033 0.000 0.248 306 G HA3 0.331 4.311 3.960 0.033 0.000 0.248 306 G C 0.983 175.896 174.900 0.022 0.000 0.991 306 G CA 0.620 45.748 45.100 0.047 0.000 0.689 306 G HN 2.667 nan 8.290 nan 0.000 0.522 307 G N -2.646 106.160 108.800 0.009 0.000 2.403 307 G HA2 0.640 4.620 3.960 0.033 0.000 0.223 307 G HA3 0.640 4.620 3.960 0.033 0.000 0.223 307 G C -0.541 174.333 174.900 -0.042 0.000 1.287 307 G CA 0.874 45.967 45.100 -0.011 0.000 0.982 307 G HN 1.889 nan 8.290 nan 0.000 0.471 308 T N -0.994 113.532 114.554 -0.046 0.000 2.932 308 T HA 0.569 4.939 4.350 0.033 0.000 0.318 308 T C -1.066 173.606 174.700 -0.048 0.000 1.265 308 T CA 0.100 62.159 62.100 -0.069 0.000 1.036 308 T CB 1.885 70.708 68.868 -0.074 0.000 1.209 308 T HN 0.307 nan 8.240 nan 0.000 0.484 309 D N 1.943 122.313 120.400 -0.050 0.000 2.407 309 D HA 0.183 4.843 4.640 0.033 0.000 0.208 309 D C 0.728 177.054 176.300 0.044 0.000 1.083 309 D CA 0.339 54.332 54.000 -0.011 0.000 0.844 309 D CB 0.531 41.319 40.800 -0.021 0.000 0.967 309 D HN 0.679 nan 8.370 nan 0.000 0.506 310 N N -0.789 117.937 118.700 0.044 0.000 3.539 310 N HA -0.020 4.740 4.740 0.033 0.000 0.329 310 N C 1.049 176.621 175.510 0.103 0.000 1.510 310 N CA -0.299 52.832 53.050 0.135 0.000 0.654 310 N CB -0.218 38.419 38.487 0.250 0.000 2.690 310 N HN -0.146 nan 8.380 nan 0.000 0.567 311 H N -0.987 118.099 119.070 0.026 0.000 2.562 311 H HA 0.317 4.894 4.556 0.034 0.000 0.267 311 H C 0.104 175.437 175.328 0.008 0.000 0.959 311 H CA -0.029 56.026 56.048 0.011 0.000 1.204 311 H CB -0.250 29.530 29.762 0.030 0.000 1.430 311 H HN 0.506 nan 8.280 nan 0.000 0.545 312 L N 0.134 121.039 121.223 -0.530 0.000 2.323 312 L HA 0.671 5.031 4.340 0.033 0.000 0.265 312 L C -1.008 175.719 176.870 -0.238 0.000 1.012 312 L CA -1.533 53.058 54.840 -0.415 0.000 0.820 312 L CB 2.257 43.959 42.059 -0.595 0.000 1.334 312 L HN 0.047 nan 8.230 nan 0.000 0.427 313 L N 0.128 121.250 121.223 -0.168 0.000 2.376 313 L HA 0.831 5.191 4.340 0.033 0.000 0.258 313 L C -1.431 175.370 176.870 -0.116 0.000 1.013 313 L CA -0.831 53.934 54.840 -0.126 0.000 0.822 313 L CB 1.978 43.984 42.059 -0.088 0.000 1.388 313 L HN 0.644 nan 8.230 nan 0.000 0.413 314 L N 1.845 123.009 121.223 -0.099 0.000 2.349 314 L HA 0.648 5.008 4.340 0.033 0.000 0.278 314 L C -0.794 176.029 176.870 -0.078 0.000 0.996 314 L CA -0.894 53.890 54.840 -0.093 0.000 0.825 314 L CB 2.178 44.178 42.059 -0.097 0.000 1.243 314 L HN 0.479 nan 8.230 nan 0.000 0.412 315 V N 1.837 121.699 119.914 -0.087 0.000 2.432 315 V HA 0.107 4.247 4.120 0.033 0.000 0.271 315 V C -0.074 176.000 176.094 -0.033 0.000 1.046 315 V CA -0.401 61.858 62.300 -0.068 0.000 0.945 315 V CB 1.357 33.084 31.823 -0.159 0.000 0.992 315 V HN 0.610 nan 8.190 nan 0.000 0.471 316 D N 4.566 124.968 120.400 0.004 0.000 2.365 316 D HA 0.208 4.868 4.640 0.033 0.000 0.237 316 D C 0.700 177.039 176.300 0.064 0.000 1.190 316 D CA -0.031 53.977 54.000 0.013 0.000 0.867 316 D CB 1.052 41.858 40.800 0.011 0.000 1.050 316 D HN 0.454 nan 8.370 nan 0.000 0.491 317 L N 3.523 124.779 121.223 0.055 0.000 2.554 317 L HA 0.128 4.488 4.340 0.033 0.000 0.226 317 L C 2.364 179.280 176.870 0.076 0.000 1.137 317 L CA -0.029 54.866 54.840 0.091 0.000 0.863 317 L CB -0.043 42.056 42.059 0.067 0.000 0.985 317 L HN 0.300 nan 8.230 nan 0.000 0.451 318 R N 0.624 121.157 120.500 0.054 0.000 2.119 318 R HA -0.190 4.170 4.340 0.033 0.000 0.246 318 R C -0.433 175.892 176.300 0.042 0.000 1.146 318 R CA 1.646 57.772 56.100 0.044 0.000 0.962 318 R CB -1.552 28.771 30.300 0.038 0.000 0.863 318 R HN 0.334 nan 8.270 nan 0.000 0.442 319 P HA -0.111 nan 4.420 nan 0.000 0.222 319 P C 0.431 177.742 177.300 0.018 0.000 1.147 319 P CA 1.194 64.311 63.100 0.028 0.000 0.790 319 P CB 0.164 31.880 31.700 0.025 0.000 0.780 320 Q N -1.267 118.557 119.800 0.040 0.000 2.280 320 Q HA 0.124 4.484 4.340 0.033 0.000 0.201 320 Q C 0.175 176.198 176.000 0.038 0.000 0.890 320 Q CA 0.061 55.885 55.803 0.034 0.000 0.947 320 Q CB -0.350 28.433 28.738 0.076 0.000 1.081 320 Q HN -0.002 nan 8.270 nan 0.000 0.502 321 Q N -0.254 119.568 119.800 0.036 0.000 2.453 321 Q HA -0.211 4.149 4.340 0.033 0.000 0.294 321 Q C -1.028 174.994 176.000 0.036 0.000 1.295 321 Q CA 0.876 56.697 55.803 0.032 0.000 0.853 321 Q CB -1.900 26.851 28.738 0.022 0.000 1.193 321 Q HN 0.407 nan 8.270 nan 0.000 0.461 322 L N -0.169 121.081 121.223 0.046 0.000 2.354 322 L HA 0.524 4.884 4.340 0.033 0.000 0.269 322 L C 0.977 177.871 176.870 0.039 0.000 1.005 322 L CA -0.707 54.160 54.840 0.046 0.000 0.819 322 L CB 1.929 44.024 42.059 0.061 0.000 1.311 322 L HN 0.129 nan 8.230 nan 0.000 0.423 323 T N -1.766 112.808 114.554 0.033 0.000 2.874 323 T HA 0.249 4.619 4.350 0.033 0.000 0.281 323 T C 1.217 175.930 174.700 0.021 0.000 0.994 323 T CA -0.080 62.036 62.100 0.027 0.000 1.015 323 T CB 1.588 70.473 68.868 0.028 0.000 1.028 323 T HN 0.705 nan 8.240 nan 0.000 0.523 324 G N -0.070 108.736 108.800 0.011 0.000 2.422 324 G HA2 -0.152 3.828 3.960 0.033 0.000 0.218 324 G HA3 -0.152 3.828 3.960 0.033 0.000 0.218 324 G C 1.372 176.275 174.900 0.005 0.000 1.140 324 G CA 0.675 45.775 45.100 -0.001 0.000 0.775 324 G HN 0.825 nan 8.290 nan 0.000 0.545 325 K N -0.068 120.342 120.400 0.016 0.000 2.026 325 K HA -0.102 4.238 4.320 0.033 0.000 0.208 325 K C 2.581 179.194 176.600 0.022 0.000 1.048 325 K CA 1.737 58.038 56.287 0.023 0.000 0.929 325 K CB -0.337 32.184 32.500 0.037 0.000 0.713 325 K HN 0.246 nan 8.250 nan 0.000 0.439 326 T N 0.871 115.439 114.554 0.023 0.000 2.684 326 T HA -0.151 4.219 4.350 0.033 0.000 0.267 326 T C 1.862 176.575 174.700 0.022 0.000 1.036 326 T CA 1.414 63.529 62.100 0.024 0.000 1.148 326 T CB -0.339 68.545 68.868 0.028 0.000 0.863 326 T HN 0.427 nan 8.240 nan 0.000 0.436 327 A N 1.365 124.197 122.820 0.019 0.000 1.877 327 A HA -0.167 4.173 4.320 0.033 0.000 0.216 327 A C 2.225 179.811 177.584 0.003 0.000 1.186 327 A CA 2.025 54.069 52.037 0.013 0.000 0.620 327 A CB -0.748 18.253 19.000 0.001 0.000 0.822 327 A HN 0.626 nan 8.150 nan 0.000 0.443 328 E N -0.161 120.039 120.200 0.000 0.000 2.070 328 E HA -0.288 4.082 4.350 0.033 0.000 0.197 328 E C 2.123 178.728 176.600 0.008 0.000 1.004 328 E CA 1.780 58.180 56.400 0.000 0.000 0.805 328 E CB -0.163 29.538 29.700 0.002 0.000 0.744 328 E HN 0.626 nan 8.360 nan 0.000 0.451 329 K N 0.215 120.623 120.400 0.013 0.000 2.025 329 K HA -0.120 4.220 4.320 0.033 0.000 0.207 329 K C 2.175 178.785 176.600 0.017 0.000 1.049 329 K CA 1.307 57.603 56.287 0.016 0.000 0.933 329 K CB -0.187 32.324 32.500 0.019 0.000 0.714 329 K HN 0.145 nan 8.250 nan 0.000 0.438 330 V N 1.433 121.358 119.914 0.018 0.000 2.427 330 V HA -0.164 3.976 4.120 0.033 0.000 0.248 330 V C 2.071 178.177 176.094 0.020 0.000 1.051 330 V CA 1.317 63.630 62.300 0.021 0.000 1.048 330 V CB -0.154 31.685 31.823 0.026 0.000 0.666 330 V HN 0.325 nan 8.190 nan 0.000 0.456 331 L N 0.101 121.333 121.223 0.015 0.000 2.093 331 L HA -0.166 4.194 4.340 0.033 0.000 0.208 331 L C 2.330 179.208 176.870 0.014 0.000 1.085 331 L CA 2.161 57.008 54.840 0.012 0.000 0.755 331 L CB -0.646 41.413 42.059 -0.000 0.000 0.904 331 L HN 0.453 nan 8.230 nan 0.000 0.435 332 D N 0.143 120.552 120.400 0.014 0.000 2.182 332 D HA -0.233 4.427 4.640 0.033 0.000 0.201 332 D C 1.989 178.299 176.300 0.017 0.000 0.986 332 D CA 1.170 55.179 54.000 0.015 0.000 0.847 332 D CB 0.144 40.953 40.800 0.014 0.000 0.942 332 D HN 0.305 nan 8.370 nan 0.000 0.467 333 E N -0.683 119.527 120.200 0.018 0.000 2.268 333 E HA -0.111 4.259 4.350 0.033 0.000 0.195 333 E C 1.996 178.608 176.600 0.020 0.000 0.995 333 E CA 1.061 57.472 56.400 0.018 0.000 0.836 333 E CB 0.259 29.970 29.700 0.018 0.000 0.763 333 E HN 0.447 nan 8.360 nan 0.000 0.491 334 V N -4.246 115.681 119.914 0.021 0.000 3.643 334 V HA 0.445 4.585 4.120 0.033 0.000 0.280 334 V C 1.122 177.231 176.094 0.026 0.000 1.351 334 V CA 0.495 62.809 62.300 0.024 0.000 1.073 334 V CB 0.546 32.385 31.823 0.026 0.000 0.863 334 V HN 0.208 nan 8.190 nan 0.000 0.436 335 G N 0.859 109.673 108.800 0.024 0.000 2.138 335 G HA2 -0.153 3.827 3.960 0.033 0.000 0.193 335 G HA3 -0.153 3.827 3.960 0.033 0.000 0.193 335 G C -0.257 174.660 174.900 0.029 0.000 0.998 335 G CA 0.061 45.176 45.100 0.026 0.000 0.668 335 G HN 0.564 nan 8.290 nan 0.000 0.516 336 I N 2.019 122.604 120.570 0.025 0.000 2.339 336 I HA 0.364 4.554 4.170 0.033 0.000 0.290 336 I C 0.089 176.215 176.117 0.014 0.000 0.994 336 I CA -0.576 60.738 61.300 0.023 0.000 1.191 336 I CB 1.811 39.824 38.000 0.021 0.000 1.343 336 I HN 0.021 nan 8.210 nan 0.000 0.458 337 T N 6.548 121.110 114.554 0.014 0.000 2.738 337 T HA 0.460 4.830 4.350 0.033 0.000 0.298 337 T C 0.027 174.727 174.700 0.000 0.000 0.962 337 T CA -0.527 61.579 62.100 0.009 0.000 0.972 337 T CB 0.759 69.636 68.868 0.015 0.000 0.928 337 T HN 0.427 nan 8.240 nan 0.000 0.474 338 V N 1.210 121.121 119.914 -0.005 0.000 3.155 338 V HA 0.785 4.925 4.120 0.033 0.000 0.313 338 V C -0.827 175.261 176.094 -0.009 0.000 1.162 338 V CA -1.386 60.905 62.300 -0.014 0.000 1.048 338 V CB 2.361 34.165 31.823 -0.031 0.000 1.092 338 V HN 0.859 nan 8.190 nan 0.000 0.447 339 N N 0.358 119.050 118.700 -0.013 0.000 2.284 339 N HA 0.341 5.101 4.740 0.033 0.000 0.300 339 N C -0.712 174.784 175.510 -0.024 0.000 1.047 339 N CA -0.802 52.241 53.050 -0.012 0.000 0.821 339 N CB 2.535 41.020 38.487 -0.005 0.000 1.337 339 N HN 0.991 nan 8.380 nan 0.000 0.482 340 K N 1.428 121.815 120.400 -0.022 0.000 2.518 340 K HA 0.024 4.364 4.320 0.033 0.000 0.276 340 K C -0.948 175.626 176.600 -0.043 0.000 0.974 340 K CA 0.056 56.326 56.287 -0.028 0.000 0.986 340 K CB 0.270 32.760 32.500 -0.017 0.000 0.901 340 K HN 0.706 nan 8.250 nan 0.000 0.497 341 N N 0.714 119.384 118.700 -0.050 0.000 2.406 341 N HA 0.124 4.884 4.740 0.033 0.000 0.283 341 N C -1.721 173.751 175.510 -0.063 0.000 1.074 341 N CA -0.519 52.493 53.050 -0.062 0.000 0.916 341 N CB 2.041 40.492 38.487 -0.061 0.000 1.639 341 N HN 0.624 nan 8.380 nan 0.000 0.485 342 T N 2.911 117.422 114.554 -0.072 0.000 2.928 342 T HA 0.235 4.605 4.350 0.033 0.000 0.305 342 T C 0.520 175.178 174.700 -0.070 0.000 1.035 342 T CA 0.120 62.181 62.100 -0.065 0.000 1.145 342 T CB -0.276 68.550 68.868 -0.070 0.000 0.963 342 T HN 0.412 nan 8.240 nan 0.000 0.545 343 I N 0.939 121.464 120.570 -0.076 0.000 2.676 343 I HA 0.590 4.780 4.170 0.033 0.000 0.309 343 I C -2.757 173.271 176.117 -0.148 0.000 0.990 343 I CA -3.522 57.706 61.300 -0.120 0.000 1.168 343 I CB 0.833 38.756 38.000 -0.128 0.000 1.343 343 I HN 0.273 nan 8.210 nan 0.000 0.482 344 P HA -0.007 nan 4.420 nan 0.000 0.262 344 P C -1.194 176.003 177.300 -0.172 0.000 1.182 344 P CA 0.721 63.536 63.100 -0.474 0.000 0.761 344 P CB -0.205 31.229 31.700 -0.444 0.000 0.795 345 Y N -0.627 119.599 120.300 -0.123 0.000 3.929 345 Y HA -0.265 4.305 4.550 0.034 0.000 0.225 345 Y C 0.824 176.730 175.900 0.010 0.000 1.200 345 Y CA 0.329 58.440 58.100 0.018 0.000 1.791 345 Y CB -2.354 36.117 38.460 0.018 0.000 1.561 345 Y HN 0.393 nan 8.280 nan 0.000 0.657 346 D N 2.070 122.509 120.400 0.065 0.000 2.450 346 D HA 0.023 4.683 4.640 0.033 0.000 0.247 346 D C -0.762 175.573 176.300 0.059 0.000 1.162 346 D CA -0.954 53.072 54.000 0.043 0.000 0.879 346 D CB 1.104 41.906 40.800 0.003 0.000 1.163 346 D HN 0.168 nan 8.370 nan 0.000 0.472 347 P HA -0.025 nan 4.420 nan 0.000 0.229 347 P C 0.046 177.373 177.300 0.044 0.000 1.160 347 P CA 0.599 63.731 63.100 0.054 0.000 0.777 347 P CB 0.580 32.309 31.700 0.048 0.000 0.814 348 E N 0.537 120.759 120.200 0.037 0.000 2.283 348 E HA 0.237 4.607 4.350 0.033 0.000 0.267 348 E C 0.480 177.103 176.600 0.038 0.000 1.045 348 E CA -0.384 56.039 56.400 0.038 0.000 0.884 348 E CB 1.087 30.807 29.700 0.033 0.000 1.106 348 E HN 0.078 nan 8.360 nan 0.000 0.408 349 S N 0.987 116.722 115.700 0.059 0.000 2.593 349 S HA 0.128 4.618 4.470 0.033 0.000 0.269 349 S C -1.621 173.003 174.600 0.039 0.000 1.334 349 S CA -1.005 57.242 58.200 0.079 0.000 1.015 349 S CB 0.851 64.145 63.200 0.158 0.000 0.912 349 S HN 0.247 nan 8.310 nan 0.000 0.541 350 P HA -0.059 nan 4.420 nan 0.000 0.223 350 P C 0.612 177.733 177.300 -0.299 0.000 1.144 350 P CA 1.127 64.099 63.100 -0.213 0.000 0.783 350 P CB -0.214 31.270 31.700 -0.360 0.000 0.771 351 F N -1.546 118.394 119.950 -0.016 0.000 2.776 351 F HA 0.028 4.575 4.527 0.033 0.000 0.300 351 F C 2.118 177.913 175.800 -0.008 0.000 1.116 351 F CA 0.332 58.325 58.000 -0.012 0.000 1.375 351 F CB -0.088 38.905 39.000 -0.011 0.000 1.109 351 F HN -0.259 nan 8.300 nan 0.000 0.585 352 V N -1.969 118.023 119.914 0.130 0.000 2.950 352 V HA 0.142 4.281 4.120 0.033 0.000 0.231 352 V C 0.582 176.696 176.094 0.034 0.000 1.205 352 V CA 0.833 63.180 62.300 0.079 0.000 1.239 352 V CB -0.046 31.822 31.823 0.075 0.000 1.050 352 V HN 0.362 nan 8.190 nan 0.000 0.498 353 T N -0.717 113.848 114.554 0.019 0.000 0.541 353 T HA -0.224 4.146 4.350 0.033 0.000 0.774 353 T C 0.167 174.869 174.700 0.004 0.000 0.992 353 T CA 0.391 62.489 62.100 -0.004 0.000 4.077 353 T CB -1.449 67.403 68.868 -0.027 0.000 2.303 353 T HN 0.360 nan 8.240 nan 0.000 0.398 354 S N 1.102 116.800 115.700 -0.004 0.000 2.593 354 S HA 0.589 5.079 4.470 0.033 0.000 0.236 354 S C 0.778 175.373 174.600 -0.007 0.000 0.991 354 S CA -0.045 58.157 58.200 0.003 0.000 0.963 354 S CB 0.661 63.866 63.200 0.008 0.000 0.865 354 S HN 1.267 nan 8.310 nan 0.000 0.488 355 G N 1.527 110.314 108.800 -0.022 0.000 2.690 355 G HA2 0.699 4.679 3.960 0.033 0.000 0.291 355 G HA3 0.699 4.679 3.960 0.033 0.000 0.291 355 G C -1.279 173.595 174.900 -0.044 0.000 1.403 355 G CA -0.905 44.173 45.100 -0.037 0.000 0.864 355 G HN 0.297 nan 8.290 nan 0.000 0.480 356 I N -1.801 118.733 120.570 -0.060 0.000 2.569 356 I HA 0.748 4.938 4.170 0.033 0.000 0.296 356 I C -0.212 175.859 176.117 -0.077 0.000 1.028 356 I CA -1.210 60.051 61.300 -0.066 0.000 1.082 356 I CB 2.400 40.355 38.000 -0.075 0.000 1.264 356 I HN 0.431 nan 8.210 nan 0.000 0.429 357 R N 5.659 126.120 120.500 -0.066 0.000 2.368 357 R HA 0.747 5.107 4.340 0.033 0.000 0.302 357 R C -1.486 174.776 176.300 -0.063 0.000 1.002 357 R CA -0.537 55.520 56.100 -0.072 0.000 0.929 357 R CB 1.206 31.467 30.300 -0.065 0.000 1.073 357 R HN 0.806 nan 8.270 nan 0.000 0.464 358 I N 2.661 123.186 120.570 -0.076 0.000 2.533 358 I HA 0.439 4.629 4.170 0.033 0.000 0.290 358 I C 0.022 176.104 176.117 -0.057 0.000 1.056 358 I CA -0.753 60.512 61.300 -0.059 0.000 1.057 358 I CB 2.430 40.387 38.000 -0.072 0.000 1.240 358 I HN 0.758 nan 8.210 nan 0.000 0.423 359 G N 1.513 110.305 108.800 -0.013 0.000 2.574 359 G HA2 0.516 4.496 3.960 0.033 0.000 0.299 359 G HA3 0.516 4.496 3.960 0.033 0.000 0.299 359 G C 0.149 175.078 174.900 0.049 0.000 1.298 359 G CA -0.281 44.833 45.100 0.023 0.000 0.952 359 G HN 0.591 nan 8.290 nan 0.000 0.477 360 T N -2.181 112.416 114.554 0.072 0.000 3.023 360 T HA 0.350 4.720 4.350 0.033 0.000 0.253 360 T C 2.209 176.946 174.700 0.063 0.000 1.038 360 T CA 1.228 63.362 62.100 0.057 0.000 0.962 360 T CB 0.602 69.498 68.868 0.046 0.000 1.018 360 T HN 0.734 nan 8.240 nan 0.000 0.521 361 A N 1.946 124.819 122.820 0.088 0.000 1.917 361 A HA 0.203 4.543 4.320 0.033 0.000 0.219 361 A C 2.692 180.363 177.584 0.146 0.000 1.182 361 A CA 1.952 54.051 52.037 0.102 0.000 0.633 361 A CB -1.337 17.723 19.000 0.101 0.000 0.819 361 A HN 0.738 nan 8.150 nan 0.000 0.448 362 A N -0.226 122.614 122.820 0.034 0.000 1.872 362 A HA 0.042 4.382 4.320 0.033 0.000 0.214 362 A C 2.311 179.972 177.584 0.127 0.000 1.187 362 A CA 2.097 54.112 52.037 -0.037 0.000 0.614 362 A CB -1.246 17.586 19.000 -0.280 0.000 0.826 362 A HN 1.136 nan 8.150 nan 0.000 0.442 363 V N -2.550 117.362 119.914 -0.004 0.000 2.626 363 V HA -0.145 3.995 4.120 0.033 0.000 0.252 363 V C 2.106 178.169 176.094 -0.051 0.000 1.067 363 V CA 2.555 64.713 62.300 -0.237 0.000 1.081 363 V CB -1.777 29.825 31.823 -0.369 0.000 0.686 363 V HN 0.409 nan 8.190 nan 0.000 0.468 364 T N 0.520 115.147 114.554 0.121 0.000 2.821 364 T HA -0.129 4.241 4.350 0.033 0.000 0.267 364 T C 1.948 176.841 174.700 0.322 0.000 1.046 364 T CA 2.104 64.334 62.100 0.217 0.000 1.139 364 T CB -0.551 68.395 68.868 0.131 0.000 0.871 364 T HN 0.634 nan 8.240 nan 0.000 0.454 365 T N 2.447 117.220 114.554 0.365 0.000 2.759 365 T HA -0.133 4.237 4.350 0.033 0.000 0.269 365 T C 1.901 176.685 174.700 0.141 0.000 1.042 365 T CA 1.196 63.424 62.100 0.213 0.000 1.140 365 T CB -0.221 68.763 68.868 0.193 0.000 0.864 365 T HN 0.570 nan 8.240 nan 0.000 0.455 366 R N 1.077 121.648 120.500 0.118 0.000 2.319 366 R HA 0.297 4.657 4.340 0.033 0.000 0.204 366 R C 1.393 177.780 176.300 0.145 0.000 0.954 366 R CA 0.706 56.826 56.100 0.032 0.000 1.066 366 R CB -0.182 30.036 30.300 -0.137 0.000 0.991 366 R HN 0.352 nan 8.270 nan 0.000 0.486 367 G N 0.505 109.427 108.800 0.203 0.000 2.141 367 G HA2 -0.254 3.726 3.960 0.033 0.000 0.231 367 G HA3 -0.254 3.726 3.960 0.033 0.000 0.231 367 G C -0.087 175.020 174.900 0.344 0.000 0.984 367 G CA -0.404 44.838 45.100 0.236 0.000 0.660 367 G HN 0.334 nan 8.290 nan 0.000 0.525 368 F N 0.934 120.924 119.950 0.067 0.000 2.529 368 F HA 0.439 4.987 4.527 0.036 0.000 0.365 368 F C 1.508 177.334 175.800 0.044 0.000 1.102 368 F CA 0.262 58.291 58.000 0.049 0.000 1.271 368 F CB 1.002 40.033 39.000 0.051 0.000 1.120 368 F HN 0.218 nan 8.300 nan 0.000 0.579 369 G N 2.459 111.336 108.800 0.129 0.000 3.217 369 G HA2 0.399 4.379 3.960 0.033 0.000 0.213 369 G HA3 0.399 4.379 3.960 0.033 0.000 0.213 369 G C 0.566 175.493 174.900 0.045 0.000 1.294 369 G CA -0.784 44.361 45.100 0.076 0.000 0.987 369 G HN 0.581 nan 8.290 nan 0.000 0.584 370 L N -0.077 121.161 121.223 0.024 0.000 2.083 370 L HA -0.038 4.322 4.340 0.033 0.000 0.209 370 L C 2.768 179.638 176.870 -0.001 0.000 1.083 370 L CA 1.008 55.858 54.840 0.016 0.000 0.752 370 L CB -0.269 41.797 42.059 0.012 0.000 0.899 370 L HN 0.371 nan 8.230 nan 0.000 0.433 371 E N 0.387 120.574 120.200 -0.021 0.000 2.110 371 E HA -0.207 4.163 4.350 0.033 0.000 0.193 371 E C 2.087 178.645 176.600 -0.069 0.000 0.988 371 E CA 1.124 57.499 56.400 -0.041 0.000 0.804 371 E CB -0.084 29.585 29.700 -0.053 0.000 0.745 371 E HN 0.480 nan 8.360 nan 0.000 0.458 372 E N -0.018 120.116 120.200 -0.110 0.000 2.107 372 E HA -0.063 4.307 4.350 0.033 0.000 0.191 372 E C 1.933 178.517 176.600 -0.027 0.000 0.982 372 E CA 0.645 56.933 56.400 -0.187 0.000 0.809 372 E CB -0.113 29.314 29.700 -0.454 0.000 0.756 372 E HN 0.127 nan 8.360 nan 0.000 0.459 373 M N 0.768 120.387 119.600 0.031 0.000 2.117 373 M HA -0.124 4.376 4.480 0.033 0.000 0.262 373 M C 1.233 177.555 176.300 0.037 0.000 1.065 373 M CA 1.341 56.676 55.300 0.059 0.000 1.114 373 M CB -0.850 31.783 32.600 0.055 0.000 1.361 373 M HN 0.038 nan 8.290 nan 0.000 0.408 374 D N 0.156 120.567 120.400 0.018 0.000 2.117 374 D HA -0.179 4.481 4.640 0.033 0.000 0.197 374 D C 2.012 178.323 176.300 0.019 0.000 0.987 374 D CA 1.303 55.313 54.000 0.018 0.000 0.829 374 D CB -0.186 40.618 40.800 0.007 0.000 0.961 374 D HN 0.369 nan 8.370 nan 0.000 0.460 375 E N 0.619 120.820 120.200 0.002 0.000 2.072 375 E HA -0.062 4.308 4.350 0.033 0.000 0.190 375 E C 2.144 178.759 176.600 0.026 0.000 0.982 375 E CA 0.582 56.982 56.400 0.001 0.000 0.803 375 E CB -0.371 29.307 29.700 -0.037 0.000 0.755 375 E HN 0.258 nan 8.360 nan 0.000 0.453 376 I N 0.560 121.155 120.570 0.042 0.000 2.163 376 I HA -0.306 3.884 4.170 0.033 0.000 0.243 376 I C 2.365 178.512 176.117 0.050 0.000 1.085 376 I CA 1.290 62.629 61.300 0.065 0.000 1.347 376 I CB -0.405 37.657 38.000 0.103 0.000 1.044 376 I HN 0.215 nan 8.210 nan 0.000 0.408 377 A N 0.510 123.360 122.820 0.050 0.000 1.933 377 A HA -0.135 4.205 4.320 0.033 0.000 0.218 377 A C 2.523 180.170 177.584 0.105 0.000 1.175 377 A CA 1.747 53.822 52.037 0.063 0.000 0.628 377 A CB -0.791 18.251 19.000 0.071 0.000 0.814 377 A HN 0.441 nan 8.150 nan 0.000 0.444 378 A N 0.021 122.888 122.820 0.079 0.000 1.902 378 A HA -0.072 4.268 4.320 0.033 0.000 0.217 378 A C 2.097 179.728 177.584 0.078 0.000 1.181 378 A CA 1.525 53.607 52.037 0.076 0.000 0.623 378 A CB -0.595 18.432 19.000 0.045 0.000 0.818 378 A HN 0.496 nan 8.150 nan 0.000 0.443 379 I N -0.378 120.230 120.570 0.063 0.000 2.226 379 I HA -0.245 3.945 4.170 0.033 0.000 0.245 379 I C 2.260 178.421 176.117 0.072 0.000 1.100 379 I CA 1.238 62.573 61.300 0.058 0.000 1.374 379 I CB -0.328 37.700 38.000 0.047 0.000 1.057 379 I HN 0.285 nan 8.210 nan 0.000 0.413 380 I N 0.760 121.371 120.570 0.069 0.000 2.226 380 I HA -0.229 3.961 4.170 0.033 0.000 0.245 380 I C 2.681 178.921 176.117 0.205 0.000 1.100 380 I CA 1.652 62.986 61.300 0.056 0.000 1.374 380 I CB -0.896 37.058 38.000 -0.077 0.000 1.057 380 I HN 0.279 nan 8.210 nan 0.000 0.413 381 G N 1.053 110.041 108.800 0.314 0.000 2.446 381 G HA2 -0.278 3.702 3.960 0.033 0.000 0.217 381 G HA3 -0.278 3.702 3.960 0.033 0.000 0.217 381 G C 1.653 176.657 174.900 0.174 0.000 1.168 381 G CA 0.788 46.102 45.100 0.357 0.000 0.771 381 G HN 0.279 nan 8.290 nan 0.000 0.551 382 L N 0.737 122.029 121.223 0.115 0.000 2.012 382 L HA -0.054 4.306 4.340 0.033 0.000 0.210 382 L C 2.905 179.819 176.870 0.073 0.000 1.073 382 L CA 1.603 56.486 54.840 0.072 0.000 0.748 382 L CB -0.557 41.534 42.059 0.054 0.000 0.891 382 L HN 0.094 nan 8.230 nan 0.000 0.431 383 V N -0.311 119.654 119.914 0.085 0.000 2.244 383 V HA -0.291 3.849 4.120 0.033 0.000 0.244 383 V C 2.492 178.639 176.094 0.089 0.000 1.042 383 V CA 2.145 64.489 62.300 0.072 0.000 1.006 383 V CB -0.559 31.299 31.823 0.059 0.000 0.641 383 V HN 0.444 nan 8.190 nan 0.000 0.446 384 L N -0.607 120.702 121.223 0.143 0.000 2.217 384 L HA -0.089 4.271 4.340 0.033 0.000 0.211 384 L C 2.267 179.213 176.870 0.128 0.000 1.107 384 L CA 1.284 56.223 54.840 0.166 0.000 0.783 384 L CB -0.502 41.732 42.059 0.291 0.000 0.919 384 L HN 0.309 nan 8.230 nan 0.000 0.442 385 K N 0.282 120.741 120.400 0.098 0.000 2.426 385 K HA 0.054 4.394 4.320 0.033 0.000 0.193 385 K C -0.083 176.533 176.600 0.026 0.000 1.028 385 K CA 0.316 56.622 56.287 0.032 0.000 1.047 385 K CB 0.136 32.627 32.500 -0.015 0.000 0.821 385 K HN 0.344 nan 8.250 nan 0.000 0.513 386 N N -0.027 118.696 118.700 0.039 0.000 2.646 386 N HA 0.047 4.807 4.740 0.033 0.000 0.303 386 N C 0.248 175.777 175.510 0.032 0.000 1.921 386 N CA -0.121 52.946 53.050 0.029 0.000 0.872 386 N CB 1.420 39.922 38.487 0.025 0.000 1.327 386 N HN -0.209 nan 8.380 nan 0.000 0.492 387 V N -0.459 119.476 119.914 0.035 0.000 2.594 387 V HA -0.086 4.054 4.120 0.033 0.000 0.253 387 V C 2.019 178.128 176.094 0.025 0.000 1.069 387 V CA 2.085 64.405 62.300 0.033 0.000 1.082 387 V CB -0.306 31.538 31.823 0.036 0.000 0.680 387 V HN 0.629 nan 8.190 nan 0.000 0.469 388 G N -1.050 107.763 108.800 0.021 0.000 3.284 388 G HA2 0.107 4.087 3.960 0.033 0.000 0.236 388 G HA3 0.107 4.087 3.960 0.033 0.000 0.236 388 G C 0.503 175.412 174.900 0.015 0.000 1.158 388 G CA 0.571 45.681 45.100 0.017 0.000 0.774 388 G HN 0.414 nan 8.290 nan 0.000 0.545 389 S N 0.244 115.954 115.700 0.017 0.000 2.520 389 S HA 0.330 4.820 4.470 0.033 0.000 0.324 389 S C 0.967 175.577 174.600 0.016 0.000 1.069 389 S CA -0.581 57.628 58.200 0.015 0.000 1.121 389 S CB 0.981 64.190 63.200 0.015 0.000 0.971 389 S HN 0.153 nan 8.310 nan 0.000 0.463 390 E N 3.411 123.620 120.200 0.014 0.000 2.204 390 E HA -0.168 4.202 4.350 0.033 0.000 0.194 390 E C 2.074 178.682 176.600 0.014 0.000 0.989 390 E CA 0.989 57.397 56.400 0.014 0.000 0.824 390 E CB -0.018 29.689 29.700 0.012 0.000 0.756 390 E HN 0.962 nan 8.360 nan 0.000 0.477 391 Q N 0.236 120.044 119.800 0.013 0.000 2.119 391 Q HA 0.004 4.364 4.340 0.033 0.000 0.201 391 Q C 2.105 178.114 176.000 0.015 0.000 0.972 391 Q CA 1.430 57.240 55.803 0.013 0.000 0.847 391 Q CB -0.324 28.420 28.738 0.011 0.000 0.903 391 Q HN 0.116 nan 8.270 nan 0.000 0.433 392 A N 1.898 124.728 122.820 0.017 0.000 1.902 392 A HA -0.065 4.275 4.320 0.033 0.000 0.217 392 A C 2.248 179.846 177.584 0.023 0.000 1.181 392 A CA 1.151 53.200 52.037 0.020 0.000 0.623 392 A CB -0.641 18.372 19.000 0.022 0.000 0.818 392 A HN 0.368 nan 8.150 nan 0.000 0.443 393 L N -0.929 120.307 121.223 0.022 0.000 2.093 393 L HA -0.150 4.210 4.340 0.033 0.000 0.208 393 L C 2.612 179.495 176.870 0.021 0.000 1.085 393 L CA 1.589 56.443 54.840 0.023 0.000 0.755 393 L CB -0.472 41.600 42.059 0.022 0.000 0.904 393 L HN 0.456 nan 8.230 nan 0.000 0.435 394 E N 0.840 121.051 120.200 0.018 0.000 2.072 394 E HA -0.257 4.113 4.350 0.033 0.000 0.191 394 E C 2.018 178.628 176.600 0.017 0.000 0.985 394 E CA 1.400 57.810 56.400 0.017 0.000 0.801 394 E CB -0.017 29.691 29.700 0.014 0.000 0.750 394 E HN 0.391 nan 8.360 nan 0.000 0.452 395 E N -0.363 119.848 120.200 0.017 0.000 2.077 395 E HA -0.227 4.143 4.350 0.033 0.000 0.193 395 E C 1.934 178.546 176.600 0.020 0.000 0.989 395 E CA 1.136 57.546 56.400 0.017 0.000 0.800 395 E CB -0.250 29.460 29.700 0.016 0.000 0.746 395 E HN 0.329 nan 8.360 nan 0.000 0.452 396 A N 1.531 124.365 122.820 0.024 0.000 1.883 396 A HA -0.231 4.109 4.320 0.033 0.000 0.217 396 A C 2.218 179.818 177.584 0.027 0.000 1.186 396 A CA 1.727 53.781 52.037 0.028 0.000 0.624 396 A CB -0.660 18.359 19.000 0.032 0.000 0.822 396 A HN 0.241 nan 8.150 nan 0.000 0.444 397 R N -0.555 119.959 120.500 0.025 0.000 2.096 397 R HA -0.230 4.130 4.340 0.033 0.000 0.240 397 R C 2.435 178.749 176.300 0.023 0.000 1.139 397 R CA 2.176 58.290 56.100 0.024 0.000 0.952 397 R CB -0.312 30.000 30.300 0.021 0.000 0.854 397 R HN 0.724 nan 8.270 nan 0.000 0.436 398 Q N -0.724 119.088 119.800 0.020 0.000 2.167 398 Q HA -0.128 4.232 4.340 0.033 0.000 0.202 398 Q C 2.157 178.167 176.000 0.017 0.000 0.970 398 Q CA 1.354 57.167 55.803 0.017 0.000 0.855 398 Q CB 0.064 28.810 28.738 0.014 0.000 0.911 398 Q HN 0.320 nan 8.270 nan 0.000 0.438 399 R N -0.347 120.163 120.500 0.018 0.000 2.148 399 R HA -0.044 4.316 4.340 0.033 0.000 0.223 399 R C 2.210 178.522 176.300 0.021 0.000 1.088 399 R CA 0.718 56.827 56.100 0.015 0.000 0.985 399 R CB -0.010 30.299 30.300 0.015 0.000 0.880 399 R HN 0.065 nan 8.270 nan 0.000 0.451 400 V N 0.833 120.766 119.914 0.032 0.000 2.358 400 V HA -0.201 3.939 4.120 0.033 0.000 0.246 400 V C 2.363 178.483 176.094 0.043 0.000 1.047 400 V CA 1.973 64.301 62.300 0.047 0.000 1.035 400 V CB -0.559 31.292 31.823 0.046 0.000 0.658 400 V HN 0.382 nan 8.190 nan 0.000 0.452 401 A N -0.047 122.792 122.820 0.031 0.000 1.972 401 A HA -0.097 4.243 4.320 0.033 0.000 0.219 401 A C 2.394 179.992 177.584 0.024 0.000 1.169 401 A CA 1.956 54.009 52.037 0.027 0.000 0.635 401 A CB -0.651 18.365 19.000 0.025 0.000 0.810 401 A HN 0.562 nan 8.150 nan 0.000 0.446 402 A N -0.340 122.489 122.820 0.016 0.000 1.930 402 A HA -0.004 4.336 4.320 0.033 0.000 0.217 402 A C 2.139 179.716 177.584 -0.011 0.000 1.175 402 A CA 1.411 53.449 52.037 0.002 0.000 0.627 402 A CB -0.511 18.485 19.000 -0.007 0.000 0.815 402 A HN 0.466 nan 8.150 nan 0.000 0.443 403 L N -0.207 121.011 121.223 -0.007 0.000 2.093 403 L HA -0.114 4.246 4.340 0.033 0.000 0.208 403 L C 2.642 179.557 176.870 0.076 0.000 1.085 403 L CA 1.708 56.525 54.840 -0.038 0.000 0.755 403 L CB -0.425 41.630 42.059 -0.007 0.000 0.904 403 L HN 0.634 nan 8.230 nan 0.000 0.435 404 T N -4.072 110.534 114.554 0.087 0.000 3.107 404 T HA 0.040 4.410 4.350 0.033 0.000 0.249 404 T C 0.523 175.201 174.700 -0.037 0.000 1.096 404 T CA 0.032 62.137 62.100 0.009 0.000 1.012 404 T CB -0.168 68.645 68.868 -0.091 0.000 0.977 404 T HN 0.520 nan 8.240 nan 0.000 0.527 405 D N 0.000 120.420 120.400 0.033 0.000 6.856 405 D HA 0.000 4.660 4.640 0.033 0.000 0.175 405 D CA 0.000 54.043 54.000 0.071 0.000 0.868 405 D CB 0.000 40.864 40.800 0.107 0.000 0.688 405 D HN 0.000 nan 8.370 nan 0.000 0.683