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 1yjy_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKYLPQQDPQ VFAAIEQERK RQHAKIELIA SENFVSRAVM EAQGSVLTNK DATA SEQUENCE YAEGYPGRRY YGGCEYVDIV EELARERAKQ LFGAEHANVQ PHSGAQANMA DATA SEQUENCE VYFTVLEHGD TVLGMNLSHG GHLTHGSPVN FSGVQYNFVA YGVDPETHVI DATA SEQUENCE DYDDVREKAR LHRPKLIVAA ASAYPRIIDF AKFREIADEV GAYLMVDMAH DATA SEQUENCE IAGLVAAGLH PNPVPYAHFV TTTTHMTLRG 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 0.000 176.192 176.300 -0.180 0.000 1.140 1 M CA 0.000 55.280 55.300 -0.033 0.000 0.988 1 M CB 0.000 32.626 32.600 0.043 0.000 1.302 2 K N 0.462 120.715 120.400 -0.246 0.000 2.362 2 K HA 0.210 4.546 4.320 0.026 0.000 0.203 2 K C 0.752 176.992 176.600 -0.599 0.000 1.198 2 K CA 0.644 56.636 56.287 -0.491 0.000 0.908 2 K CB 0.453 32.536 32.500 -0.696 0.000 1.236 2 K HN 0.677 nan 8.250 nan 0.000 0.487 3 Y N 0.937 121.169 120.300 -0.113 0.000 2.397 3 Y HA -0.021 4.532 4.550 0.004 0.000 0.292 3 Y C 1.993 177.817 175.900 -0.127 0.000 1.115 3 Y CA 0.186 58.223 58.100 -0.104 0.000 1.208 3 Y CB -0.153 38.266 38.460 -0.069 0.000 1.046 3 Y HN 0.044 nan 8.280 nan 0.000 0.552 4 L N 1.493 122.700 121.223 -0.026 0.000 2.012 4 L HA -0.098 4.258 4.340 0.026 0.000 0.210 4 L C -0.797 175.953 176.870 -0.200 0.000 1.073 4 L CA 2.045 56.853 54.840 -0.054 0.000 0.748 4 L CB -1.669 40.409 42.059 0.032 0.000 0.891 4 L HN 0.007 nan 8.230 nan 0.000 0.431 5 P HA -0.196 nan 4.420 nan 0.000 0.216 5 P C 1.412 178.539 177.300 -0.288 0.000 1.150 5 P CA 1.300 63.950 63.100 -0.749 0.000 0.837 5 P CB 0.040 31.071 31.700 -1.114 0.000 0.786 6 Q N 0.093 119.766 119.800 -0.212 0.000 2.062 6 Q HA -0.165 4.191 4.340 0.026 0.000 0.196 6 Q C 2.335 178.308 176.000 -0.045 0.000 0.967 6 Q CA 1.730 57.470 55.803 -0.105 0.000 0.832 6 Q CB -1.115 27.574 28.738 -0.080 0.000 0.899 6 Q HN 0.022 nan 8.270 nan 0.000 0.442 7 Q N 0.196 119.983 119.800 -0.022 0.000 2.119 7 Q HA -0.050 4.305 4.340 0.026 0.000 0.201 7 Q C -0.393 175.613 176.000 0.010 0.000 0.972 7 Q CA 1.646 57.452 55.803 0.005 0.000 0.847 7 Q CB 0.173 28.924 28.738 0.022 0.000 0.903 7 Q HN 0.232 nan 8.270 nan 0.000 0.433 8 D N -1.188 119.222 120.400 0.017 0.000 2.429 8 D HA 0.215 4.871 4.640 0.026 0.000 0.255 8 D C -2.244 174.112 176.300 0.092 0.000 1.257 8 D CA -1.827 52.202 54.000 0.047 0.000 0.890 8 D CB 1.353 42.184 40.800 0.053 0.000 1.267 8 D HN -0.020 nan 8.370 nan 0.000 0.521 9 P HA -0.150 nan 4.420 nan 0.000 0.215 9 P C 1.440 178.825 177.300 0.142 0.000 1.153 9 P CA 1.207 64.387 63.100 0.134 0.000 0.853 9 P CB 0.584 32.332 31.700 0.079 0.000 0.788 10 Q N -0.661 119.190 119.800 0.085 0.000 2.030 10 Q HA -0.114 4.242 4.340 0.026 0.000 0.204 10 Q C 2.161 178.198 176.000 0.061 0.000 0.986 10 Q CA 1.499 57.338 55.803 0.059 0.000 0.843 10 Q CB -0.912 27.849 28.738 0.038 0.000 0.904 10 Q HN 0.092 nan 8.270 nan 0.000 0.420 11 V N 0.529 120.488 119.914 0.076 0.000 2.358 11 V HA -0.229 3.907 4.120 0.026 0.000 0.246 11 V C 1.946 178.101 176.094 0.101 0.000 1.047 11 V CA 1.615 63.957 62.300 0.070 0.000 1.035 11 V CB -0.603 31.262 31.823 0.070 0.000 0.658 11 V HN 0.308 nan 8.190 nan 0.000 0.452 12 F N 1.649 121.599 119.950 -0.000 0.000 2.126 12 F HA -0.165 4.367 4.527 0.009 0.000 0.299 12 F C 2.257 178.055 175.800 -0.004 0.000 1.096 12 F CA 1.282 59.280 58.000 -0.003 0.000 1.255 12 F CB -0.603 38.393 39.000 -0.005 0.000 0.997 12 F HN 0.081 nan 8.300 nan 0.000 0.479 13 A N 0.389 123.161 122.820 -0.079 0.000 1.877 13 A HA -0.073 4.263 4.320 0.026 0.000 0.216 13 A C 2.444 179.918 177.584 -0.184 0.000 1.186 13 A CA 1.944 53.877 52.037 -0.172 0.000 0.620 13 A CB -1.593 17.389 19.000 -0.031 0.000 0.822 13 A HN 0.489 nan 8.150 nan 0.000 0.443 14 A N -0.331 122.428 122.820 -0.102 0.000 1.933 14 A HA -0.041 4.295 4.320 0.026 0.000 0.218 14 A C 2.122 179.643 177.584 -0.105 0.000 1.175 14 A CA 1.464 53.454 52.037 -0.078 0.000 0.628 14 A CB -0.551 18.429 19.000 -0.034 0.000 0.814 14 A HN 0.506 nan 8.150 nan 0.000 0.444 15 I N -0.641 119.846 120.570 -0.138 0.000 2.202 15 I HA -0.179 4.007 4.170 0.026 0.000 0.242 15 I C 2.462 178.454 176.117 -0.209 0.000 1.091 15 I CA 1.082 62.301 61.300 -0.135 0.000 1.368 15 I CB -0.314 37.636 38.000 -0.083 0.000 1.058 15 I HN 0.262 nan 8.210 nan 0.000 0.410 16 E N 0.661 120.623 120.200 -0.396 0.000 2.118 16 E HA -0.225 4.141 4.350 0.026 0.000 0.195 16 E C 2.188 178.667 176.600 -0.202 0.000 0.992 16 E CA 1.074 57.242 56.400 -0.386 0.000 0.804 16 E CB -0.266 29.061 29.700 -0.621 0.000 0.741 16 E HN 0.485 nan 8.360 nan 0.000 0.458 17 Q N 0.445 120.145 119.800 -0.165 0.000 2.014 17 Q HA -0.225 4.131 4.340 0.026 0.000 0.207 17 Q C 2.182 178.148 176.000 -0.057 0.000 0.993 17 Q CA 1.683 57.431 55.803 -0.091 0.000 0.850 17 Q CB -0.524 28.172 28.738 -0.071 0.000 0.916 17 Q HN 0.250 nan 8.270 nan 0.000 0.417 18 E N 1.041 121.207 120.200 -0.056 0.000 2.085 18 E HA -0.193 4.173 4.350 0.026 0.000 0.194 18 E C 1.977 178.568 176.600 -0.015 0.000 0.994 18 E CA 1.545 57.931 56.400 -0.023 0.000 0.801 18 E CB -0.202 29.487 29.700 -0.019 0.000 0.743 18 E HN 0.274 nan 8.360 nan 0.000 0.453 19 R N 0.186 120.660 120.500 -0.044 0.000 2.073 19 R HA -0.132 4.224 4.340 0.026 0.000 0.234 19 R C 2.178 178.464 176.300 -0.024 0.000 1.134 19 R CA 1.956 58.031 56.100 -0.040 0.000 0.952 19 R CB -0.091 30.168 30.300 -0.069 0.000 0.850 19 R HN 0.068 nan 8.270 nan 0.000 0.433 20 K N -0.212 120.170 120.400 -0.029 0.000 2.148 20 K HA -0.140 4.196 4.320 0.026 0.000 0.204 20 K C 2.255 178.885 176.600 0.050 0.000 1.050 20 K CA 1.268 57.561 56.287 0.009 0.000 0.942 20 K CB -0.151 32.341 32.500 -0.013 0.000 0.724 20 K HN 0.139 nan 8.250 nan 0.000 0.446 21 R N 1.415 121.930 120.500 0.026 0.000 2.081 21 R HA -0.172 4.184 4.340 0.026 0.000 0.235 21 R C 2.044 178.372 176.300 0.046 0.000 1.131 21 R CA 1.652 57.772 56.100 0.033 0.000 0.960 21 R CB -0.026 30.288 30.300 0.024 0.000 0.856 21 R HN 0.286 nan 8.270 nan 0.000 0.436 22 Q N -1.113 118.719 119.800 0.053 0.000 2.096 22 Q HA -0.245 4.111 4.340 0.026 0.000 0.204 22 Q C 2.004 177.992 176.000 -0.019 0.000 0.982 22 Q CA 2.000 57.848 55.803 0.074 0.000 0.850 22 Q CB -0.239 28.543 28.738 0.074 0.000 0.901 22 Q HN 0.531 nan 8.270 nan 0.000 0.422 23 H N 0.048 119.048 119.070 -0.115 0.000 2.333 23 H HA 0.011 4.583 4.556 0.026 0.000 0.302 23 H C 1.822 177.126 175.328 -0.041 0.000 1.075 23 H CA 1.696 57.671 56.048 -0.121 0.000 1.348 23 H CB -0.053 29.648 29.762 -0.102 0.000 1.393 23 H HN 0.227 nan 8.280 nan 0.000 0.509 24 A N 0.937 123.719 122.820 -0.063 0.000 1.968 24 A HA 0.013 4.349 4.320 0.026 0.000 0.217 24 A C 1.067 178.615 177.584 -0.060 0.000 1.169 24 A CA 0.626 52.616 52.037 -0.079 0.000 0.638 24 A CB -0.052 18.960 19.000 0.021 0.000 0.812 24 A HN 0.166 nan 8.150 nan 0.000 0.446 25 K N -0.384 120.003 120.400 -0.022 0.000 2.090 25 K HA 0.516 4.852 4.320 0.026 0.000 0.250 25 K C -0.572 176.036 176.600 0.014 0.000 1.004 25 K CA -0.497 55.796 56.287 0.010 0.000 0.919 25 K CB 0.690 33.209 32.500 0.033 0.000 1.045 25 K HN 0.227 nan 8.250 nan 0.000 0.471 26 I N 2.089 122.680 120.570 0.034 0.000 2.310 26 I HA 0.041 4.227 4.170 0.026 0.000 0.287 26 I C 0.249 176.381 176.117 0.025 0.000 1.073 26 I CA -0.682 60.641 61.300 0.038 0.000 1.216 26 I CB 0.712 38.769 38.000 0.095 0.000 1.415 26 I HN 0.398 nan 8.210 nan 0.000 0.480 27 E N 7.074 127.287 120.200 0.022 0.000 2.070 27 E HA 0.176 4.542 4.350 0.026 0.000 0.282 27 E C -0.040 176.544 176.600 -0.027 0.000 1.104 27 E CA 0.260 56.667 56.400 0.012 0.000 0.876 27 E CB 0.515 30.238 29.700 0.039 0.000 1.055 27 E HN 0.579 nan 8.360 nan 0.000 0.401 28 L N 5.025 126.239 121.223 -0.015 0.000 2.808 28 L HA 0.340 4.696 4.340 0.026 0.000 0.246 28 L C 0.296 177.159 176.870 -0.012 0.000 1.153 28 L CA -0.397 54.433 54.840 -0.016 0.000 0.956 28 L CB 0.145 42.198 42.059 -0.011 0.000 1.270 28 L HN 0.542 nan 8.230 nan 0.000 0.528 29 I N 1.074 121.637 120.570 -0.011 0.000 2.581 29 I HA -0.075 4.111 4.170 0.026 0.000 0.285 29 I C 1.651 177.789 176.117 0.035 0.000 1.129 29 I CA 0.006 61.312 61.300 0.010 0.000 1.397 29 I CB 1.422 39.428 38.000 0.009 0.000 1.399 29 I HN 0.176 nan 8.210 nan 0.000 0.537 30 A N 4.703 127.572 122.820 0.082 0.000 1.978 30 A HA -0.174 4.162 4.320 0.026 0.000 0.220 30 A C 2.183 179.918 177.584 0.252 0.000 1.170 30 A CA 1.976 54.113 52.037 0.166 0.000 0.636 30 A CB -0.471 18.610 19.000 0.134 0.000 0.810 30 A HN 0.805 nan 8.150 nan 0.000 0.448 31 S N -0.623 115.189 115.700 0.187 0.000 2.603 31 S HA 0.131 4.617 4.470 0.026 0.000 0.220 31 S C 0.421 175.008 174.600 -0.021 0.000 0.967 31 S CA -0.150 58.037 58.200 -0.020 0.000 0.920 31 S CB -0.071 63.124 63.200 -0.009 0.000 0.773 31 S HN 0.638 nan 8.310 nan 0.000 0.529 32 E N 1.018 121.202 120.200 -0.025 0.000 2.254 32 E HA 0.540 4.905 4.350 0.026 0.000 0.261 32 E C -0.504 175.985 176.600 -0.185 0.000 1.051 32 E CA -0.801 55.538 56.400 -0.102 0.000 0.902 32 E CB 0.689 30.300 29.700 -0.148 0.000 1.168 32 E HN 0.160 nan 8.360 nan 0.000 0.423 33 N N -0.257 118.260 118.700 -0.305 0.000 3.261 33 N HA 0.317 5.073 4.740 0.026 0.000 0.248 33 N C -1.970 173.227 175.510 -0.522 0.000 1.498 33 N CA -0.523 52.294 53.050 -0.388 0.000 0.884 33 N CB 0.923 39.359 38.487 -0.085 0.000 1.428 33 N HN 0.199 nan 8.380 nan 0.000 0.517 34 F N 1.020 120.979 119.950 0.016 0.000 2.477 34 F HA 0.405 4.944 4.527 0.020 0.000 0.335 34 F C 0.762 176.558 175.800 -0.007 0.000 1.130 34 F CA -0.833 57.166 58.000 -0.002 0.000 0.948 34 F CB 1.165 40.156 39.000 -0.015 0.000 1.154 34 F HN 0.165 nan 8.300 nan 0.000 0.439 35 V N 0.146 120.155 119.914 0.159 0.000 3.214 35 V HA 0.715 4.850 4.120 0.026 0.000 0.306 35 V C 0.378 176.513 176.094 0.069 0.000 1.078 35 V CA -0.777 61.575 62.300 0.085 0.000 1.077 35 V CB 1.160 33.015 31.823 0.054 0.000 1.121 35 V HN 0.824 nan 8.190 nan 0.000 0.468 36 S N 1.473 117.194 115.700 0.036 0.000 2.645 36 S HA 0.385 4.871 4.470 0.026 0.000 0.266 36 S C 0.874 175.483 174.600 0.014 0.000 1.258 36 S CA -0.291 57.921 58.200 0.020 0.000 0.990 36 S CB 0.898 64.105 63.200 0.010 0.000 0.967 36 S HN 0.730 nan 8.310 nan 0.000 0.556 37 R N 0.535 121.040 120.500 0.007 0.000 2.120 37 R HA -0.046 4.310 4.340 0.026 0.000 0.234 37 R C 2.511 178.812 176.300 0.002 0.000 1.123 37 R CA 1.312 57.414 56.100 0.005 0.000 0.975 37 R CB -0.900 29.401 30.300 0.001 0.000 0.866 37 R HN 0.816 nan 8.270 nan 0.000 0.446 38 A N 0.543 123.362 122.820 -0.002 0.000 1.930 38 A HA -0.091 4.245 4.320 0.026 0.000 0.217 38 A C 2.301 179.876 177.584 -0.015 0.000 1.175 38 A CA 1.157 53.190 52.037 -0.008 0.000 0.627 38 A CB -0.392 18.602 19.000 -0.010 0.000 0.815 38 A HN 0.106 nan 8.150 nan 0.000 0.443 39 V N -0.003 119.901 119.914 -0.016 0.000 2.343 39 V HA -0.319 3.817 4.120 0.026 0.000 0.247 39 V C 2.649 178.734 176.094 -0.016 0.000 1.051 39 V CA 2.292 64.575 62.300 -0.027 0.000 1.036 39 V CB -0.693 31.115 31.823 -0.026 0.000 0.654 39 V HN 0.579 nan 8.190 nan 0.000 0.451 40 M N -0.715 118.884 119.600 -0.000 0.000 2.117 40 M HA -0.203 4.293 4.480 0.026 0.000 0.262 40 M C 2.199 178.505 176.300 0.010 0.000 1.065 40 M CA 1.866 57.172 55.300 0.009 0.000 1.114 40 M CB -0.533 32.077 32.600 0.017 0.000 1.361 40 M HN 0.354 nan 8.290 nan 0.000 0.408 41 E N 0.478 120.682 120.200 0.005 0.000 2.110 41 E HA -0.169 4.197 4.350 0.026 0.000 0.193 41 E C 2.105 178.707 176.600 0.004 0.000 0.988 41 E CA 1.277 57.680 56.400 0.005 0.000 0.804 41 E CB -0.161 29.539 29.700 0.001 0.000 0.745 41 E HN 0.513 nan 8.360 nan 0.000 0.458 42 A N 1.327 124.144 122.820 -0.005 0.000 1.902 42 A HA -0.237 4.099 4.320 0.026 0.000 0.217 42 A C 2.033 179.631 177.584 0.022 0.000 1.181 42 A CA 1.312 53.346 52.037 -0.005 0.000 0.623 42 A CB -0.382 18.601 19.000 -0.030 0.000 0.818 42 A HN 0.198 nan 8.150 nan 0.000 0.443 43 Q N -0.815 119.000 119.800 0.026 0.000 2.230 43 Q HA -0.050 4.306 4.340 0.026 0.000 0.202 43 Q C 1.649 177.717 176.000 0.114 0.000 0.963 43 Q CA 0.946 56.800 55.803 0.085 0.000 0.866 43 Q CB -0.290 28.479 28.738 0.052 0.000 0.931 43 Q HN 0.625 nan 8.270 nan 0.000 0.452 44 G N 1.453 110.283 108.800 0.049 0.000 3.262 44 G HA2 0.042 4.018 3.960 0.026 0.000 0.228 44 G HA3 0.042 4.018 3.960 0.026 0.000 0.228 44 G C 0.331 175.227 174.900 -0.006 0.000 1.197 44 G CA 0.015 45.128 45.100 0.022 0.000 0.819 44 G HN 0.272 nan 8.290 nan 0.000 0.531 45 S N -0.886 114.811 115.700 -0.005 0.000 2.707 45 S HA 0.299 4.785 4.470 0.026 0.000 0.276 45 S C 1.494 176.051 174.600 -0.072 0.000 1.179 45 S CA 0.045 58.229 58.200 -0.027 0.000 0.992 45 S CB 1.535 64.731 63.200 -0.007 0.000 1.030 45 S HN 0.537 nan 8.310 nan 0.000 0.554 46 V N -0.663 119.209 119.914 -0.070 0.000 3.444 46 V HA 0.083 4.219 4.120 0.026 0.000 0.271 46 V C 1.516 177.554 176.094 -0.093 0.000 1.188 46 V CA 0.815 63.061 62.300 -0.090 0.000 1.168 46 V CB -1.382 30.399 31.823 -0.069 0.000 0.810 46 V HN 0.679 nan 8.190 nan 0.000 0.500 47 L N 0.809 121.994 121.223 -0.064 0.000 2.291 47 L HA -0.016 4.340 4.340 0.026 0.000 0.214 47 L C 2.738 179.567 176.870 -0.067 0.000 1.120 47 L CA 2.175 56.999 54.840 -0.028 0.000 0.799 47 L CB -1.084 40.999 42.059 0.040 0.000 0.925 47 L HN 0.544 nan 8.230 nan 0.000 0.446 48 T N -0.311 114.084 114.554 -0.266 0.000 2.665 48 T HA -0.269 4.097 4.350 0.026 0.000 0.268 48 T C 1.602 176.116 174.700 -0.310 0.000 1.035 48 T CA 2.245 63.917 62.100 -0.713 0.000 1.151 48 T CB -0.362 67.935 68.868 -0.952 0.000 0.862 48 T HN 0.505 nan 8.240 nan 0.000 0.438 49 N N 0.425 119.007 118.700 -0.196 0.000 2.588 49 N HA -0.034 4.722 4.740 0.026 0.000 0.190 49 N C 0.252 175.682 175.510 -0.133 0.000 1.094 49 N CA 0.399 53.361 53.050 -0.147 0.000 0.921 49 N CB 0.020 38.444 38.487 -0.105 0.000 0.959 49 N HN 0.253 nan 8.380 nan 0.000 0.448 50 K N 0.194 120.504 120.400 -0.150 0.000 2.345 50 K HA 0.226 4.562 4.320 0.026 0.000 0.255 50 K C -1.580 174.858 176.600 -0.269 0.000 0.934 50 K CA -0.692 55.502 56.287 -0.155 0.000 0.801 50 K CB 0.595 33.041 32.500 -0.089 0.000 1.137 50 K HN -0.122 nan 8.250 nan 0.000 0.424 51 Y N 2.107 122.195 120.300 -0.353 0.000 2.402 51 Y HA 0.364 4.935 4.550 0.034 0.000 0.333 51 Y C 0.425 175.940 175.900 -0.641 0.000 1.076 51 Y CA 0.516 58.239 58.100 -0.628 0.000 1.299 51 Y CB 1.364 39.127 38.460 -1.162 0.000 1.197 51 Y HN 0.694 nan 8.280 nan 0.000 0.517 52 A N 4.162 126.873 122.820 -0.183 0.000 3.045 52 A HA 0.267 4.602 4.320 0.026 0.000 0.244 52 A C -0.148 177.419 177.584 -0.029 0.000 0.917 52 A CA -0.600 51.403 52.037 -0.056 0.000 1.075 52 A CB -0.327 18.622 19.000 -0.084 0.000 1.202 52 A HN 0.771 nan 8.150 nan 0.000 0.486 53 E N 0.197 120.461 120.200 0.106 0.000 2.437 53 E HA 0.392 4.757 4.350 0.026 0.000 0.263 53 E C 0.976 177.454 176.600 -0.204 0.000 1.030 53 E CA 1.297 57.488 56.400 -0.349 0.000 0.934 53 E CB 0.544 29.934 29.700 -0.517 0.000 0.943 53 E HN 1.158 nan 8.360 nan 0.000 0.444 54 G N 0.749 109.286 108.800 -0.438 0.000 2.582 54 G HA2 -0.228 3.748 3.960 0.026 0.000 0.222 54 G HA3 -0.228 3.748 3.960 0.026 0.000 0.222 54 G C -1.421 173.188 174.900 -0.485 0.000 1.311 54 G CA -0.713 44.337 45.100 -0.085 0.000 0.915 54 G HN 0.420 nan 8.290 nan 0.000 0.528 55 Y N -0.244 120.087 120.300 0.051 0.000 2.633 55 Y HA 0.608 5.174 4.550 0.027 0.000 0.339 55 Y C -1.915 173.994 175.900 0.015 0.000 1.045 55 Y CA -1.891 56.239 58.100 0.051 0.000 1.098 55 Y CB 1.919 40.435 38.460 0.094 0.000 1.296 55 Y HN 0.436 nan 8.280 nan 0.000 0.494 56 P HA 0.036 nan 4.420 nan 0.000 0.260 56 P C 0.555 177.898 177.300 0.071 0.000 1.172 56 P CA 1.986 65.141 63.100 0.091 0.000 0.760 56 P CB 0.141 31.898 31.700 0.094 0.000 0.773 57 G N 3.094 111.908 108.800 0.023 0.000 2.184 57 G HA2 -0.265 3.711 3.960 0.026 0.000 0.264 57 G HA3 -0.265 3.711 3.960 0.026 0.000 0.264 57 G C 0.469 175.362 174.900 -0.012 0.000 0.975 57 G CA -0.253 44.849 45.100 0.003 0.000 0.642 57 G HN 0.559 nan 8.290 nan 0.000 0.536 58 R N -0.099 120.392 120.500 -0.015 0.000 2.583 58 R HA 0.235 4.591 4.340 0.026 0.000 0.282 58 R C 0.350 176.533 176.300 -0.196 0.000 1.288 58 R CA -0.459 55.598 56.100 -0.072 0.000 1.415 58 R CB 0.317 30.627 30.300 0.016 0.000 1.331 58 R HN 0.277 nan 8.270 nan 0.000 0.719 59 R N -0.080 120.299 120.500 -0.202 0.000 2.549 59 R HA 0.295 4.650 4.340 0.026 0.000 0.267 59 R C 0.358 176.411 176.300 -0.412 0.000 1.045 59 R CA -0.411 55.558 56.100 -0.218 0.000 1.115 59 R CB 0.623 30.902 30.300 -0.034 0.000 1.121 59 R HN 0.133 nan 8.270 nan 0.000 0.543 60 Y N -0.296 120.009 120.300 0.007 0.000 2.524 60 Y HA 0.231 4.796 4.550 0.025 0.000 0.266 60 Y C -0.408 175.288 175.900 -0.339 0.000 1.180 60 Y CA -0.016 57.988 58.100 -0.160 0.000 1.244 60 Y CB 0.226 38.536 38.460 -0.251 0.000 1.125 60 Y HN 0.396 nan 8.280 nan 0.000 0.524 61 Y N -1.249 119.074 120.300 0.038 0.000 2.534 61 Y HA 0.600 5.169 4.550 0.031 0.000 0.345 61 Y C 0.688 176.585 175.900 -0.005 0.000 1.031 61 Y CA -1.840 56.277 58.100 0.028 0.000 1.022 61 Y CB 1.229 39.715 38.460 0.042 0.000 1.292 61 Y HN -0.074 nan 8.280 nan 0.000 0.459 62 G N -0.146 108.741 108.800 0.145 0.000 2.580 62 G HA2 0.421 4.397 3.960 0.026 0.000 0.278 62 G HA3 0.421 4.397 3.960 0.026 0.000 0.278 62 G C 0.811 175.748 174.900 0.062 0.000 1.212 62 G CA -0.163 44.977 45.100 0.066 0.000 0.939 62 G HN 1.474 nan 8.290 nan 0.000 0.513 63 G N -2.256 106.550 108.800 0.011 0.000 2.162 63 G HA2 -0.303 3.673 3.960 0.026 0.000 0.260 63 G HA3 -0.303 3.673 3.960 0.026 0.000 0.260 63 G C 0.965 175.846 174.900 -0.031 0.000 0.976 63 G CA 0.641 45.737 45.100 -0.007 0.000 0.655 63 G HN 0.955 nan 8.290 nan 0.000 0.533 64 C N 0.557 119.835 119.300 -0.037 0.000 2.613 64 C HA 0.346 4.821 4.460 0.026 0.000 0.273 64 C C 2.282 177.208 174.990 -0.107 0.000 1.304 64 C CA 0.456 59.448 59.018 -0.043 0.000 1.702 64 C CB -0.672 27.062 27.740 -0.011 0.000 1.792 64 C HN 0.640 nan 8.230 nan 0.000 0.588 65 E N 0.885 120.944 120.200 -0.234 0.000 2.097 65 E HA -0.219 4.147 4.350 0.026 0.000 0.196 65 E C 1.262 177.647 176.600 -0.358 0.000 1.000 65 E CA 1.862 58.039 56.400 -0.372 0.000 0.804 65 E CB -0.277 29.038 29.700 -0.642 0.000 0.740 65 E HN 0.800 nan 8.360 nan 0.000 0.454 66 Y N -0.589 119.712 120.300 0.001 0.000 2.365 66 Y HA -0.065 4.501 4.550 0.026 0.000 0.293 66 Y C 2.292 178.189 175.900 -0.004 0.000 1.119 66 Y CA 0.472 58.571 58.100 -0.002 0.000 1.203 66 Y CB -0.144 38.312 38.460 -0.006 0.000 1.026 66 Y HN 0.019 nan 8.280 nan 0.000 0.549 67 V N -2.396 117.579 119.914 0.101 0.000 2.667 67 V HA -0.163 3.973 4.120 0.026 0.000 0.252 67 V C 1.330 177.444 176.094 0.033 0.000 1.065 67 V CA 1.790 64.121 62.300 0.053 0.000 1.083 67 V CB -0.426 31.409 31.823 0.020 0.000 0.692 67 V HN 0.172 nan 8.190 nan 0.000 0.468 68 D N 1.038 121.448 120.400 0.018 0.000 2.144 68 D HA -0.059 4.597 4.640 0.026 0.000 0.199 68 D C 2.075 178.398 176.300 0.038 0.000 0.984 68 D CA 1.728 55.740 54.000 0.021 0.000 0.834 68 D CB -0.233 40.566 40.800 -0.002 0.000 0.955 68 D HN 0.517 nan 8.370 nan 0.000 0.465 69 I N 0.169 120.770 120.570 0.052 0.000 2.179 69 I HA -0.230 3.956 4.170 0.026 0.000 0.242 69 I C 2.364 178.513 176.117 0.054 0.000 1.088 69 I CA 0.636 61.974 61.300 0.064 0.000 1.357 69 I CB -0.203 37.858 38.000 0.102 0.000 1.051 69 I HN -0.094 nan 8.210 nan 0.000 0.409 70 V N 0.745 120.689 119.914 0.051 0.000 2.343 70 V HA -0.296 3.840 4.120 0.026 0.000 0.247 70 V C 2.488 178.595 176.094 0.022 0.000 1.051 70 V CA 2.151 64.468 62.300 0.028 0.000 1.036 70 V CB -0.555 31.281 31.823 0.022 0.000 0.654 70 V HN 0.481 nan 8.190 nan 0.000 0.451 71 E N -0.391 119.828 120.200 0.032 0.000 2.106 71 E HA -0.211 4.155 4.350 0.026 0.000 0.192 71 E C 2.232 178.872 176.600 0.066 0.000 0.984 71 E CA 1.051 57.477 56.400 0.044 0.000 0.806 71 E CB 0.018 29.749 29.700 0.051 0.000 0.750 71 E HN 0.515 nan 8.360 nan 0.000 0.458 72 E N 0.415 120.652 120.200 0.063 0.000 2.152 72 E HA -0.124 4.241 4.350 0.026 0.000 0.192 72 E C 2.263 178.902 176.600 0.064 0.000 0.983 72 E CA 0.480 56.919 56.400 0.065 0.000 0.818 72 E CB -0.045 29.689 29.700 0.056 0.000 0.758 72 E HN 0.386 nan 8.360 nan 0.000 0.467 73 L N 0.439 121.696 121.223 0.057 0.000 2.017 73 L HA -0.199 4.157 4.340 0.026 0.000 0.208 73 L C 2.572 179.500 176.870 0.096 0.000 1.073 73 L CA 1.303 56.178 54.840 0.059 0.000 0.745 73 L CB -0.539 41.543 42.059 0.038 0.000 0.894 73 L HN 0.068 nan 8.230 nan 0.000 0.432 74 A N 0.070 122.949 122.820 0.098 0.000 1.858 74 A HA -0.211 4.125 4.320 0.026 0.000 0.216 74 A C 2.375 180.136 177.584 0.296 0.000 1.190 74 A CA 1.558 53.712 52.037 0.195 0.000 0.617 74 A CB -0.514 18.531 19.000 0.074 0.000 0.827 74 A HN 0.309 nan 8.150 nan 0.000 0.443 75 R N -0.586 120.011 120.500 0.161 0.000 2.083 75 R HA -0.122 4.234 4.340 0.026 0.000 0.237 75 R C 2.084 178.427 176.300 0.071 0.000 1.137 75 R CA 1.444 57.604 56.100 0.099 0.000 0.951 75 R CB -0.347 29.980 30.300 0.045 0.000 0.851 75 R HN 0.493 nan 8.270 nan 0.000 0.434 76 E N 0.555 120.798 120.200 0.070 0.000 2.106 76 E HA -0.138 4.228 4.350 0.026 0.000 0.192 76 E C 2.028 178.651 176.600 0.039 0.000 0.984 76 E CA 1.047 57.474 56.400 0.045 0.000 0.806 76 E CB -0.063 29.662 29.700 0.042 0.000 0.750 76 E HN 0.329 nan 8.360 nan 0.000 0.458 77 R N 0.536 121.087 120.500 0.085 0.000 2.115 77 R HA 0.011 4.367 4.340 0.026 0.000 0.230 77 R C 2.319 178.584 176.300 -0.058 0.000 1.111 77 R CA 1.034 57.171 56.100 0.063 0.000 0.976 77 R CB -0.250 30.152 30.300 0.171 0.000 0.870 77 R HN 0.078 nan 8.270 nan 0.000 0.445 78 A N 1.607 124.384 122.820 -0.073 0.000 1.898 78 A HA -0.187 4.149 4.320 0.026 0.000 0.216 78 A C 1.875 179.410 177.584 -0.081 0.000 1.181 78 A CA 1.380 53.261 52.037 -0.261 0.000 0.620 78 A CB -0.213 18.656 19.000 -0.219 0.000 0.819 78 A HN 0.164 nan 8.150 nan 0.000 0.442 79 K N -0.707 119.672 120.400 -0.033 0.000 2.097 79 K HA -0.171 4.165 4.320 0.026 0.000 0.206 79 K C 2.356 178.932 176.600 -0.039 0.000 1.049 79 K CA 1.605 57.886 56.287 -0.009 0.000 0.933 79 K CB -0.155 32.346 32.500 0.002 0.000 0.717 79 K HN 0.626 nan 8.250 nan 0.000 0.442 80 Q N 0.282 120.041 119.800 -0.068 0.000 2.079 80 Q HA -0.152 4.204 4.340 0.026 0.000 0.200 80 Q C 1.924 177.819 176.000 -0.175 0.000 0.974 80 Q CA 0.987 56.736 55.803 -0.090 0.000 0.840 80 Q CB 0.077 28.771 28.738 -0.073 0.000 0.898 80 Q HN 0.123 nan 8.270 nan 0.000 0.430 81 L N -0.763 120.271 121.223 -0.315 0.000 1.994 81 L HA -0.138 4.218 4.340 0.026 0.000 0.208 81 L C 1.542 177.987 176.870 -0.708 0.000 1.071 81 L CA 1.873 56.335 54.840 -0.630 0.000 0.745 81 L CB -0.495 40.948 42.059 -1.028 0.000 0.892 81 L HN 0.258 nan 8.230 nan 0.000 0.431 82 F N -1.244 118.636 119.950 -0.117 0.000 2.720 82 F HA 0.381 4.923 4.527 0.024 0.000 0.301 82 F C 1.770 177.533 175.800 -0.063 0.000 1.103 82 F CA 0.361 58.308 58.000 -0.088 0.000 1.291 82 F CB -0.394 38.532 39.000 -0.122 0.000 1.086 82 F HN 0.153 nan 8.300 nan 0.000 0.592 83 G N 0.910 109.746 108.800 0.059 0.000 2.153 83 G HA2 -0.130 3.845 3.960 0.026 0.000 0.252 83 G HA3 -0.130 3.845 3.960 0.026 0.000 0.252 83 G C 0.353 175.275 174.900 0.036 0.000 0.994 83 G CA 0.030 45.149 45.100 0.031 0.000 0.698 83 G HN 0.651 nan 8.290 nan 0.000 0.521 84 A N -0.597 122.257 122.820 0.056 0.000 2.304 84 A HA 0.750 5.086 4.320 0.026 0.000 0.271 84 A C 1.095 178.701 177.584 0.037 0.000 1.091 84 A CA 0.625 52.684 52.037 0.037 0.000 0.812 84 A CB 0.507 19.527 19.000 0.033 0.000 1.056 84 A HN 0.385 nan 8.150 nan 0.000 0.489 85 E N -0.495 119.733 120.200 0.047 0.000 2.216 85 E HA -0.051 4.315 4.350 0.026 0.000 0.192 85 E C 0.242 176.921 176.600 0.131 0.000 0.988 85 E CA 0.844 57.281 56.400 0.062 0.000 0.834 85 E CB 0.090 29.815 29.700 0.041 0.000 0.772 85 E HN 0.673 nan 8.360 nan 0.000 0.479 86 H N -1.238 117.842 119.070 0.018 0.000 2.974 86 H HA 0.573 5.146 4.556 0.028 0.000 0.366 86 H C -1.838 173.512 175.328 0.037 0.000 1.155 86 H CA -0.610 55.453 56.048 0.024 0.000 1.186 86 H CB 1.964 31.742 29.762 0.028 0.000 1.799 86 H HN 0.027 nan 8.280 nan 0.000 0.541 87 A N 3.484 125.955 122.820 -0.581 0.000 2.401 87 A HA 0.390 4.726 4.320 0.026 0.000 0.310 87 A C -1.035 176.226 177.584 -0.538 0.000 1.075 87 A CA -0.874 50.938 52.037 -0.375 0.000 0.746 87 A CB 1.426 20.340 19.000 -0.142 0.000 1.277 87 A HN 0.794 nan 8.150 nan 0.000 0.425 88 N N 0.935 119.522 118.700 -0.188 0.000 2.491 88 N HA 0.420 5.176 4.740 0.026 0.000 0.274 88 N C -0.008 175.543 175.510 0.068 0.000 1.023 88 N CA -0.517 52.534 53.050 0.002 0.000 0.902 88 N CB 1.611 40.169 38.487 0.119 0.000 1.267 88 N HN 0.546 nan 8.380 nan 0.000 0.503 89 V N 0.864 120.842 119.914 0.108 0.000 3.444 89 V HA 0.179 4.315 4.120 0.026 0.000 0.308 89 V C 1.130 177.270 176.094 0.076 0.000 1.371 89 V CA 0.297 62.668 62.300 0.118 0.000 1.141 89 V CB -0.006 31.909 31.823 0.153 0.000 1.037 89 V HN 0.675 nan 8.190 nan 0.000 0.433 90 Q N 0.699 120.544 119.800 0.076 0.000 2.389 90 Q HA 0.157 4.513 4.340 0.026 0.000 0.204 90 Q C -1.570 174.387 176.000 -0.071 0.000 0.944 90 Q CA -0.371 55.432 55.803 0.001 0.000 0.908 90 Q CB -0.859 27.870 28.738 -0.014 0.000 1.002 90 Q HN 0.553 nan 8.270 nan 0.000 0.493 91 P HA -0.117 nan 4.420 nan 0.000 0.261 91 P C -0.190 177.107 177.300 -0.005 0.000 1.183 91 P CA 0.649 63.709 63.100 -0.067 0.000 0.761 91 P CB 0.393 32.087 31.700 -0.010 0.000 0.785 92 H N 0.574 119.643 119.070 -0.000 0.000 2.545 92 H HA 0.039 4.611 4.556 0.027 0.000 0.282 92 H C 0.992 176.323 175.328 0.004 0.000 1.020 92 H CA 0.952 56.991 56.048 -0.015 0.000 1.243 92 H CB 0.077 29.826 29.762 -0.022 0.000 1.377 92 H HN 0.507 nan 8.280 nan 0.000 0.581 93 S N -3.078 112.705 115.700 0.139 0.000 2.627 93 S HA 0.349 4.835 4.470 0.026 0.000 0.268 93 S C 1.256 175.915 174.600 0.099 0.000 1.130 93 S CA -0.369 57.909 58.200 0.130 0.000 0.819 93 S CB 0.878 64.148 63.200 0.116 0.000 1.100 93 S HN 0.080 nan 8.310 nan 0.000 0.465 94 G N 0.775 109.638 108.800 0.105 0.000 2.422 94 G HA2 0.109 4.085 3.960 0.026 0.000 0.218 94 G HA3 0.109 4.085 3.960 0.026 0.000 0.218 94 G C 1.512 176.452 174.900 0.066 0.000 1.146 94 G CA 1.231 46.354 45.100 0.037 0.000 0.769 94 G HN 1.400 nan 8.290 nan 0.000 0.547 95 A N 0.250 123.140 122.820 0.117 0.000 1.877 95 A HA -0.103 4.232 4.320 0.026 0.000 0.216 95 A C 2.381 180.033 177.584 0.112 0.000 1.186 95 A CA 2.196 54.342 52.037 0.182 0.000 0.620 95 A CB -0.448 18.672 19.000 0.201 0.000 0.822 95 A HN 0.335 nan 8.150 nan 0.000 0.443 96 Q N -0.438 119.387 119.800 0.043 0.000 2.167 96 Q HA 0.054 4.410 4.340 0.026 0.000 0.202 96 Q C 2.271 178.250 176.000 -0.034 0.000 0.970 96 Q CA 1.662 57.449 55.803 -0.026 0.000 0.855 96 Q CB -0.654 28.076 28.738 -0.013 0.000 0.911 96 Q HN 0.657 nan 8.270 nan 0.000 0.438 97 A N 0.699 123.511 122.820 -0.013 0.000 1.877 97 A HA -0.209 4.127 4.320 0.026 0.000 0.216 97 A C 1.810 179.343 177.584 -0.086 0.000 1.186 97 A CA 1.686 53.702 52.037 -0.036 0.000 0.620 97 A CB -0.577 18.407 19.000 -0.027 0.000 0.822 97 A HN 0.336 nan 8.150 nan 0.000 0.443 98 N N -0.495 118.154 118.700 -0.085 0.000 2.120 98 N HA -0.156 4.599 4.740 0.026 0.000 0.188 98 N C 1.729 177.030 175.510 -0.348 0.000 1.024 98 N CA 1.685 54.572 53.050 -0.271 0.000 0.852 98 N CB -0.538 37.867 38.487 -0.136 0.000 1.003 98 N HN 0.641 nan 8.380 nan 0.000 0.424 99 M N 0.514 120.131 119.600 0.027 0.000 2.108 99 M HA -0.134 4.361 4.480 0.026 0.000 0.261 99 M C 1.776 178.106 176.300 0.049 0.000 1.066 99 M CA 1.651 57.021 55.300 0.116 0.000 1.107 99 M CB -0.013 32.407 32.600 -0.301 0.000 1.356 99 M HN 0.174 nan 8.290 nan 0.000 0.406 100 A N -0.556 122.239 122.820 -0.041 0.000 1.969 100 A HA -0.069 4.266 4.320 0.026 0.000 0.218 100 A C 2.006 179.579 177.584 -0.018 0.000 1.169 100 A CA 1.559 53.598 52.037 0.003 0.000 0.635 100 A CB -0.900 18.092 19.000 -0.014 0.000 0.810 100 A HN 0.429 nan 8.150 nan 0.000 0.445 101 V N -1.007 118.802 119.914 -0.175 0.000 2.307 101 V HA -0.247 3.889 4.120 0.026 0.000 0.245 101 V C 2.410 178.357 176.094 -0.244 0.000 1.045 101 V CA 1.792 63.863 62.300 -0.381 0.000 1.024 101 V CB -1.078 30.455 31.823 -0.484 0.000 0.651 101 V HN 0.640 nan 8.190 nan 0.000 0.449 102 Y N -0.885 119.367 120.300 -0.080 0.000 2.181 102 Y HA -0.189 4.377 4.550 0.028 0.000 0.288 102 Y C 2.277 178.201 175.900 0.041 0.000 1.146 102 Y CA 0.842 58.891 58.100 -0.085 0.000 1.164 102 Y CB -1.259 37.267 38.460 0.110 0.000 0.982 102 Y HN 0.275 nan 8.280 nan 0.000 0.515 103 F N 0.593 120.644 119.950 0.169 0.000 2.161 103 F HA -0.223 4.321 4.527 0.028 0.000 0.300 103 F C 2.221 178.023 175.800 0.003 0.000 1.089 103 F CA 1.943 60.013 58.000 0.117 0.000 1.282 103 F CB -0.519 38.525 39.000 0.074 0.000 1.010 103 F HN -0.048 nan 8.300 nan 0.000 0.485 104 T N -0.412 114.129 114.554 -0.022 0.000 2.732 104 T HA -0.124 4.242 4.350 0.026 0.000 0.261 104 T C 2.098 176.640 174.700 -0.264 0.000 1.040 104 T CA 2.050 64.050 62.100 -0.166 0.000 1.145 104 T CB -0.544 68.173 68.868 -0.252 0.000 0.866 104 T HN 0.237 nan 8.240 nan 0.000 0.427 105 V N -0.982 118.710 119.914 -0.371 0.000 3.354 105 V HA 0.422 4.558 4.120 0.026 0.000 0.258 105 V C 0.540 176.492 176.094 -0.236 0.000 1.159 105 V CA 0.335 62.388 62.300 -0.412 0.000 1.125 105 V CB -0.627 30.779 31.823 -0.696 0.000 0.774 105 V HN 0.244 nan 8.190 nan 0.000 0.464 106 L N 1.697 122.802 121.223 -0.197 0.000 2.333 106 L HA 0.640 4.996 4.340 0.026 0.000 0.269 106 L C -0.137 176.738 176.870 0.009 0.000 1.010 106 L CA -0.750 54.000 54.840 -0.149 0.000 0.818 106 L CB 1.891 43.687 42.059 -0.438 0.000 1.306 106 L HN 0.379 nan 8.230 nan 0.000 0.430 107 E N -0.054 120.183 120.200 0.063 0.000 2.222 107 E HA 0.225 4.591 4.350 0.026 0.000 0.272 107 E C -0.611 176.152 176.600 0.272 0.000 0.982 107 E CA -0.854 55.624 56.400 0.129 0.000 0.842 107 E CB 1.296 31.040 29.700 0.074 0.000 1.144 107 E HN 0.572 nan 8.360 nan 0.000 0.397 108 H N 1.330 120.502 119.070 0.170 0.000 3.140 108 H HA 0.125 4.696 4.556 0.026 0.000 0.316 108 H C 1.235 176.624 175.328 0.102 0.000 0.986 108 H CA 2.278 58.393 56.048 0.111 0.000 1.397 108 H CB 0.325 30.105 29.762 0.029 0.000 1.377 108 H HN 0.885 nan 8.280 nan 0.000 0.585 109 G N 3.583 112.146 108.800 -0.395 0.000 2.199 109 G HA2 -0.291 3.685 3.960 0.026 0.000 0.254 109 G HA3 -0.291 3.685 3.960 0.026 0.000 0.254 109 G C 0.145 175.015 174.900 -0.048 0.000 0.982 109 G CA 0.160 45.103 45.100 -0.262 0.000 0.632 109 G HN 0.740 nan 8.290 nan 0.000 0.529 110 D N 1.118 121.547 120.400 0.047 0.000 2.378 110 D HA 0.432 5.088 4.640 0.026 0.000 0.238 110 D C 0.806 177.057 176.300 -0.081 0.000 1.180 110 D CA 0.787 54.780 54.000 -0.012 0.000 0.895 110 D CB 0.615 41.392 40.800 -0.038 0.000 1.192 110 D HN 0.105 nan 8.370 nan 0.000 0.438 111 T N 1.009 115.496 114.554 -0.112 0.000 2.817 111 T HA 0.419 4.785 4.350 0.026 0.000 0.293 111 T C -0.095 174.425 174.700 -0.300 0.000 0.964 111 T CA -0.533 61.462 62.100 -0.174 0.000 1.085 111 T CB 0.775 69.588 68.868 -0.090 0.000 0.921 111 T HN -0.016 nan 8.240 nan 0.000 0.502 112 V N 4.369 123.959 119.914 -0.539 0.000 2.656 112 V HA 0.532 4.667 4.120 0.026 0.000 0.307 112 V C -0.662 175.078 176.094 -0.590 0.000 1.051 112 V CA -1.045 60.807 62.300 -0.746 0.000 0.893 112 V CB 1.923 32.833 31.823 -1.522 0.000 0.999 112 V HN 0.674 nan 8.190 nan 0.000 0.426 113 L N 4.101 125.164 121.223 -0.266 0.000 2.280 113 L HA 0.956 5.312 4.340 0.026 0.000 0.287 113 L C 0.211 177.125 176.870 0.074 0.000 1.023 113 L CA 0.507 55.323 54.840 -0.040 0.000 0.819 113 L CB 0.859 42.992 42.059 0.123 0.000 1.212 113 L HN 0.776 nan 8.230 nan 0.000 0.420 114 G N 4.004 112.823 108.800 0.031 0.000 2.818 114 G HA2 0.458 4.434 3.960 0.026 0.000 0.286 114 G HA3 0.458 4.434 3.960 0.026 0.000 0.286 114 G C -1.197 173.297 174.900 -0.677 0.000 1.364 114 G CA -0.986 44.087 45.100 -0.045 0.000 0.938 114 G HN 0.696 nan 8.290 nan 0.000 0.490 115 M N 1.501 120.718 119.600 -0.638 0.000 2.217 115 M HA 0.205 4.701 4.480 0.026 0.000 0.354 115 M C 0.496 176.528 176.300 -0.448 0.000 1.225 115 M CA -0.682 54.121 55.300 -0.829 0.000 1.137 115 M CB 0.536 32.988 32.600 -0.246 0.000 1.576 115 M HN 0.580 nan 8.290 nan 0.000 0.461 116 N N 4.548 122.957 118.700 -0.485 0.000 2.365 116 N HA -0.082 4.674 4.740 0.026 0.000 0.265 116 N C 0.790 176.142 175.510 -0.264 0.000 1.288 116 N CA 0.232 53.032 53.050 -0.417 0.000 0.869 116 N CB 0.507 38.542 38.487 -0.752 0.000 1.071 116 N HN 0.823 nan 8.380 nan 0.000 0.480 117 L N 2.617 123.713 121.223 -0.212 0.000 2.129 117 L HA -0.216 4.140 4.340 0.026 0.000 0.212 117 L C 1.918 178.714 176.870 -0.124 0.000 1.087 117 L CA 1.697 56.440 54.840 -0.163 0.000 0.757 117 L CB -0.973 40.975 42.059 -0.186 0.000 0.896 117 L HN 0.646 nan 8.230 nan 0.000 0.434 118 S N -3.242 112.386 115.700 -0.119 0.000 2.575 118 S HA -0.007 4.479 4.470 0.026 0.000 0.215 118 S C 1.204 175.859 174.600 0.091 0.000 0.966 118 S CA -0.229 57.949 58.200 -0.038 0.000 0.911 118 S CB -0.388 62.788 63.200 -0.040 0.000 0.780 118 S HN 0.553 nan 8.310 nan 0.000 0.514 119 H N -0.140 118.845 119.070 -0.143 0.000 2.755 119 H HA 0.390 4.962 4.556 0.026 0.000 0.273 119 H C 1.502 176.817 175.328 -0.021 0.000 1.055 119 H CA -0.022 55.965 56.048 -0.102 0.000 1.191 119 H CB 0.862 30.557 29.762 -0.112 0.000 1.536 119 H HN 0.588 nan 8.280 nan 0.000 0.529 120 G N 0.611 109.459 108.800 0.080 0.000 2.738 120 G HA2 -0.181 3.795 3.960 0.026 0.000 0.195 120 G HA3 -0.181 3.795 3.960 0.026 0.000 0.195 120 G C 0.710 175.646 174.900 0.061 0.000 1.001 120 G CA -0.361 44.788 45.100 0.082 0.000 0.759 120 G HN 0.486 nan 8.290 nan 0.000 0.494 121 G N 0.187 109.004 108.800 0.028 0.000 2.491 121 G HA2 0.442 4.418 3.960 0.026 0.000 0.242 121 G HA3 0.442 4.418 3.960 0.026 0.000 0.242 121 G C -0.103 174.784 174.900 -0.022 0.000 1.266 121 G CA 0.199 45.349 45.100 0.083 0.000 0.844 121 G HN 0.461 nan 8.290 nan 0.000 0.571 122 H N 1.556 120.439 119.070 -0.312 0.000 2.508 122 H HA 0.104 4.676 4.556 0.027 0.000 0.358 122 H C 1.474 176.531 175.328 -0.453 0.000 1.212 122 H CA -0.823 54.925 56.048 -0.500 0.000 1.356 122 H CB 1.559 30.816 29.762 -0.840 0.000 1.525 122 H HN 0.337 nan 8.280 nan 0.000 0.578 123 L N 2.754 123.272 121.223 -1.174 0.000 2.051 123 L HA -0.214 4.142 4.340 0.026 0.000 0.214 123 L C 2.335 178.882 176.870 -0.539 0.000 1.076 123 L CA 2.554 56.927 54.840 -0.777 0.000 0.758 123 L CB -0.772 40.815 42.059 -0.786 0.000 0.890 123 L HN 0.839 nan 8.230 nan 0.000 0.433 124 T N -4.099 110.215 114.554 -0.401 0.000 3.215 124 T HA -0.028 4.338 4.350 0.026 0.000 0.254 124 T C 0.598 175.321 174.700 0.037 0.000 1.149 124 T CA 0.343 62.392 62.100 -0.085 0.000 1.042 124 T CB -0.749 68.271 68.868 0.254 0.000 0.966 124 T HN 0.430 nan 8.240 nan 0.000 0.534 125 H N 0.581 119.517 119.070 -0.223 0.000 2.507 125 H HA 0.546 5.118 4.556 0.026 0.000 0.281 125 H C 1.555 176.309 175.328 -0.957 0.000 1.160 125 H CA -0.967 54.893 56.048 -0.314 0.000 0.981 125 H CB -0.049 29.690 29.762 -0.039 0.000 1.665 125 H HN 0.500 nan 8.280 nan 0.000 0.554 126 G N 0.118 108.127 108.800 -1.317 0.000 2.192 126 G HA2 -0.281 3.695 3.960 0.026 0.000 0.193 126 G HA3 -0.281 3.695 3.960 0.026 0.000 0.193 126 G C 0.550 175.089 174.900 -0.602 0.000 0.999 126 G CA 0.116 44.354 45.100 -1.436 0.000 0.659 126 G HN 0.558 nan 8.290 nan 0.000 0.503 127 S N 1.496 116.923 115.700 -0.455 0.000 2.558 127 S HA 0.368 4.854 4.470 0.026 0.000 0.293 127 S C -0.042 174.416 174.600 -0.237 0.000 1.292 127 S CA 0.228 58.251 58.200 -0.295 0.000 1.063 127 S CB 1.185 64.226 63.200 -0.264 0.000 0.831 127 S HN 0.177 nan 8.310 nan 0.000 0.499 128 P HA 0.011 nan 4.420 nan 0.000 0.233 128 P C 0.996 178.252 177.300 -0.074 0.000 1.167 128 P CA 0.638 63.676 63.100 -0.103 0.000 0.770 128 P CB -0.337 31.322 31.700 -0.069 0.000 0.837 129 V N -4.269 115.600 119.914 -0.075 0.000 3.542 129 V HA 0.272 4.408 4.120 0.026 0.000 0.296 129 V C 0.666 176.737 176.094 -0.039 0.000 1.364 129 V CA -0.400 61.877 62.300 -0.038 0.000 1.118 129 V CB -0.999 30.814 31.823 -0.016 0.000 0.972 129 V HN 0.015 nan 8.190 nan 0.000 0.430 130 N N 0.458 119.104 118.700 -0.090 0.000 2.404 130 N HA 0.265 5.020 4.740 0.026 0.000 0.297 130 N C 0.932 176.396 175.510 -0.077 0.000 1.163 130 N CA -0.156 52.843 53.050 -0.085 0.000 0.864 130 N CB 2.228 40.590 38.487 -0.209 0.000 1.247 130 N HN 0.191 nan 8.380 nan 0.000 0.510 131 F N 2.051 122.004 119.950 0.004 0.000 2.161 131 F HA -0.165 4.378 4.527 0.026 0.000 0.300 131 F C 2.386 178.205 175.800 0.031 0.000 1.089 131 F CA 1.544 59.559 58.000 0.024 0.000 1.282 131 F CB -0.989 38.054 39.000 0.072 0.000 1.010 131 F HN 0.462 nan 8.300 nan 0.000 0.485 132 S N 0.507 115.575 115.700 -1.053 0.000 2.359 132 S HA -0.093 4.393 4.470 0.026 0.000 0.224 132 S C 2.275 176.722 174.600 -0.254 0.000 1.035 132 S CA 1.122 58.952 58.200 -0.617 0.000 1.018 132 S CB -1.708 61.034 63.200 -0.763 0.000 0.876 132 S HN 0.578 nan 8.310 nan 0.000 0.448 133 G N 0.322 108.915 108.800 -0.346 0.000 2.511 133 G HA2 0.096 4.072 3.960 0.026 0.000 0.217 133 G HA3 0.096 4.072 3.960 0.026 0.000 0.217 133 G C 1.338 176.187 174.900 -0.085 0.000 1.133 133 G CA 0.621 45.612 45.100 -0.182 0.000 0.792 133 G HN 0.473 nan 8.290 nan 0.000 0.539 134 V N 0.035 119.889 119.914 -0.100 0.000 2.535 134 V HA -0.083 4.053 4.120 0.026 0.000 0.246 134 V C 2.638 178.673 176.094 -0.098 0.000 1.045 134 V CA 1.921 64.187 62.300 -0.057 0.000 1.058 134 V CB 0.236 32.056 31.823 -0.006 0.000 0.689 134 V HN 0.376 nan 8.190 nan 0.000 0.461 135 Q N -0.978 118.687 119.800 -0.225 0.000 2.212 135 Q HA 0.028 4.384 4.340 0.026 0.000 0.199 135 Q C -0.062 175.473 176.000 -0.776 0.000 0.950 135 Q CA 1.127 56.638 55.803 -0.487 0.000 0.863 135 Q CB 0.181 28.448 28.738 -0.786 0.000 0.944 135 Q HN 0.662 nan 8.270 nan 0.000 0.465 136 Y N -1.146 119.137 120.300 -0.028 0.000 2.633 136 Y HA 0.411 4.976 4.550 0.026 0.000 0.339 136 Y C -0.472 175.405 175.900 -0.039 0.000 1.045 136 Y CA -2.054 55.993 58.100 -0.088 0.000 1.098 136 Y CB 0.636 39.031 38.460 -0.108 0.000 1.296 136 Y HN -0.178 nan 8.280 nan 0.000 0.494 137 N N 0.995 119.724 118.700 0.048 0.000 2.521 137 N HA 0.236 4.992 4.740 0.026 0.000 0.236 137 N C -1.850 173.608 175.510 -0.086 0.000 1.067 137 N CA -0.088 52.954 53.050 -0.013 0.000 0.939 137 N CB -0.258 38.195 38.487 -0.057 0.000 1.201 137 N HN 0.424 nan 8.380 nan 0.000 0.511 138 F N 2.759 122.644 119.950 -0.108 0.000 2.404 138 F HA 0.333 4.876 4.527 0.027 0.000 0.345 138 F C 0.496 176.192 175.800 -0.173 0.000 1.110 138 F CA -0.469 57.448 58.000 -0.138 0.000 1.130 138 F CB 1.044 39.962 39.000 -0.138 0.000 1.129 138 F HN 0.168 nan 8.300 nan 0.000 0.500 139 V N 0.990 120.844 119.914 -0.100 0.000 2.864 139 V HA 0.982 5.118 4.120 0.026 0.000 0.314 139 V C -0.638 175.392 176.094 -0.108 0.000 1.073 139 V CA -1.072 61.112 62.300 -0.193 0.000 0.956 139 V CB 1.250 32.778 31.823 -0.492 0.000 1.023 139 V HN 0.889 nan 8.190 nan 0.000 0.435 140 A N 2.793 125.536 122.820 -0.128 0.000 2.380 140 A HA 0.969 5.305 4.320 0.026 0.000 0.315 140 A C -1.002 176.511 177.584 -0.120 0.000 1.101 140 A CA -0.734 51.183 52.037 -0.199 0.000 0.771 140 A CB 1.551 20.398 19.000 -0.256 0.000 1.287 140 A HN 1.583 nan 8.150 nan 0.000 0.436 141 Y N -0.510 119.774 120.300 -0.026 0.000 2.528 141 Y HA 0.835 5.401 4.550 0.026 0.000 0.335 141 Y C 0.430 176.285 175.900 -0.076 0.000 1.093 141 Y CA -1.019 57.064 58.100 -0.027 0.000 1.134 141 Y CB 0.873 39.330 38.460 -0.005 0.000 1.253 141 Y HN 0.813 nan 8.280 nan 0.000 0.478 142 G N 0.337 109.243 108.800 0.178 0.000 3.013 142 G HA2 0.599 4.575 3.960 0.026 0.000 0.278 142 G HA3 0.599 4.575 3.960 0.026 0.000 0.278 142 G C -1.036 174.082 174.900 0.364 0.000 1.353 142 G CA -0.693 44.517 45.100 0.184 0.000 1.043 142 G HN 1.105 nan 8.290 nan 0.000 0.523 143 V N -1.847 118.407 119.914 0.567 0.000 2.837 143 V HA 0.486 4.622 4.120 0.026 0.000 0.310 143 V C 0.228 176.531 176.094 0.348 0.000 1.059 143 V CA -1.096 61.403 62.300 0.332 0.000 1.004 143 V CB 1.714 33.718 31.823 0.301 0.000 1.045 143 V HN 0.702 nan 8.190 nan 0.000 0.465 144 D N 4.060 124.598 120.400 0.230 0.000 2.488 144 D HA 0.096 4.752 4.640 0.026 0.000 0.238 144 D C -1.508 174.875 176.300 0.139 0.000 1.138 144 D CA -0.986 53.104 54.000 0.151 0.000 0.873 144 D CB 1.948 42.788 40.800 0.068 0.000 1.183 144 D HN 0.507 nan 8.370 nan 0.000 0.458 145 P HA -0.107 nan 4.420 nan 0.000 0.222 145 P C 0.541 177.726 177.300 -0.192 0.000 1.147 145 P CA 1.053 63.993 63.100 -0.267 0.000 0.790 145 P CB 0.534 31.890 31.700 -0.573 0.000 0.780 146 E N -1.121 118.947 120.200 -0.219 0.000 2.290 146 E HA -0.020 4.346 4.350 0.026 0.000 0.199 146 E C 1.964 178.283 176.600 -0.468 0.000 0.912 146 E CA 1.275 57.494 56.400 -0.301 0.000 0.924 146 E CB -0.893 28.709 29.700 -0.164 0.000 0.901 146 E HN 0.256 nan 8.360 nan 0.000 0.487 147 T N -2.276 112.096 114.554 -0.302 0.000 3.067 147 T HA -0.031 4.334 4.350 0.026 0.000 0.257 147 T C 0.148 174.749 174.700 -0.166 0.000 1.105 147 T CA 0.478 62.450 62.100 -0.214 0.000 1.104 147 T CB -0.132 68.707 68.868 -0.049 0.000 0.925 147 T HN 0.137 nan 8.240 nan 0.000 0.498 148 H N -0.586 118.534 119.070 0.082 0.000 2.958 148 H HA -0.104 4.468 4.556 0.027 0.000 0.274 148 H C -0.258 175.194 175.328 0.205 0.000 1.184 148 H CA 0.457 56.577 56.048 0.120 0.000 1.143 148 H CB -2.603 27.206 29.762 0.079 0.000 1.297 148 H HN 0.387 nan 8.280 nan 0.000 0.356 149 V N 1.428 121.500 119.914 0.262 0.000 2.481 149 V HA 0.206 4.342 4.120 0.026 0.000 0.286 149 V C 1.599 177.843 176.094 0.250 0.000 1.042 149 V CA -0.680 61.817 62.300 0.329 0.000 0.928 149 V CB 1.771 33.731 31.823 0.229 0.000 0.986 149 V HN 0.187 nan 8.190 nan 0.000 0.462 150 I N 3.739 124.423 120.570 0.189 0.000 2.989 150 I HA -0.095 4.091 4.170 0.026 0.000 0.311 150 I C 0.698 176.643 176.117 -0.287 0.000 1.221 150 I CA 0.711 61.907 61.300 -0.173 0.000 1.449 150 I CB 0.120 37.791 38.000 -0.547 0.000 1.325 150 I HN 0.635 nan 8.210 nan 0.000 0.557 151 D N 6.951 127.241 120.400 -0.183 0.000 2.441 151 D HA 0.059 4.714 4.640 0.026 0.000 0.221 151 D C 0.681 176.818 176.300 -0.272 0.000 1.156 151 D CA -0.109 53.822 54.000 -0.115 0.000 0.896 151 D CB 0.354 41.168 40.800 0.025 0.000 1.028 151 D HN 0.343 nan 8.370 nan 0.000 0.509 152 Y N 1.568 121.778 120.300 -0.149 0.000 2.315 152 Y HA -0.183 4.382 4.550 0.026 0.000 0.288 152 Y C 2.019 177.807 175.900 -0.185 0.000 1.154 152 Y CA 0.937 58.879 58.100 -0.263 0.000 1.229 152 Y CB 0.138 38.443 38.460 -0.257 0.000 0.980 152 Y HN 0.394 nan 8.280 nan 0.000 0.540 153 D N -0.164 120.245 120.400 0.015 0.000 2.117 153 D HA -0.179 4.476 4.640 0.026 0.000 0.198 153 D C 1.638 177.930 176.300 -0.014 0.000 0.982 153 D CA 1.579 55.579 54.000 0.000 0.000 0.828 153 D CB -0.340 40.468 40.800 0.014 0.000 0.967 153 D HN 0.395 nan 8.370 nan 0.000 0.464 154 D N 0.456 120.848 120.400 -0.012 0.000 2.144 154 D HA -0.118 4.538 4.640 0.026 0.000 0.199 154 D C 2.090 178.398 176.300 0.014 0.000 0.984 154 D CA 0.459 54.473 54.000 0.024 0.000 0.834 154 D CB 0.150 40.990 40.800 0.067 0.000 0.955 154 D HN -0.064 nan 8.370 nan 0.000 0.465 155 V N 0.354 120.198 119.914 -0.117 0.000 2.343 155 V HA -0.201 3.935 4.120 0.026 0.000 0.247 155 V C 2.609 178.658 176.094 -0.074 0.000 1.051 155 V CA 1.965 64.145 62.300 -0.201 0.000 1.036 155 V CB -0.584 30.850 31.823 -0.649 0.000 0.654 155 V HN 0.219 nan 8.190 nan 0.000 0.451 156 R N 0.109 120.563 120.500 -0.077 0.000 2.075 156 R HA -0.190 4.165 4.340 0.026 0.000 0.232 156 R C 2.390 178.689 176.300 -0.001 0.000 1.126 156 R CA 1.865 57.945 56.100 -0.034 0.000 0.963 156 R CB -0.207 30.070 30.300 -0.038 0.000 0.858 156 R HN 0.698 nan 8.270 nan 0.000 0.435 157 E N 0.284 120.488 120.200 0.007 0.000 2.072 157 E HA -0.182 4.184 4.350 0.026 0.000 0.191 157 E C 1.465 178.080 176.600 0.025 0.000 0.985 157 E CA 0.978 57.383 56.400 0.009 0.000 0.801 157 E CB 0.193 29.902 29.700 0.014 0.000 0.750 157 E HN 0.116 nan 8.360 nan 0.000 0.452 158 K N 0.449 120.901 120.400 0.086 0.000 2.057 158 K HA -0.096 4.239 4.320 0.026 0.000 0.207 158 K C 2.091 178.800 176.600 0.181 0.000 1.049 158 K CA 1.128 57.532 56.287 0.196 0.000 0.931 158 K CB -0.501 32.154 32.500 0.257 0.000 0.714 158 K HN 0.227 nan 8.250 nan 0.000 0.440 159 A N 1.542 124.431 122.820 0.115 0.000 1.902 159 A HA -0.164 4.172 4.320 0.026 0.000 0.217 159 A C 2.253 179.867 177.584 0.049 0.000 1.181 159 A CA 1.419 53.512 52.037 0.093 0.000 0.623 159 A CB -0.382 18.660 19.000 0.070 0.000 0.818 159 A HN 0.251 nan 8.150 nan 0.000 0.443 160 R N -1.327 119.182 120.500 0.015 0.000 2.092 160 R HA -0.036 4.319 4.340 0.026 0.000 0.231 160 R C 2.084 178.352 176.300 -0.053 0.000 1.119 160 R CA 1.226 57.317 56.100 -0.014 0.000 0.970 160 R CB -0.400 29.890 30.300 -0.018 0.000 0.864 160 R HN 0.497 nan 8.270 nan 0.000 0.440 161 L N 0.116 121.275 121.223 -0.107 0.000 2.007 161 L HA -0.124 4.232 4.340 0.026 0.000 0.205 161 L C 1.826 178.521 176.870 -0.291 0.000 1.073 161 L CA 1.907 56.594 54.840 -0.255 0.000 0.744 161 L CB -0.437 41.349 42.059 -0.456 0.000 0.898 161 L HN 0.203 nan 8.230 nan 0.000 0.435 162 H N 0.626 119.697 119.070 0.002 0.000 2.548 162 H HA 0.203 4.775 4.556 0.027 0.000 0.268 162 H C -0.024 175.296 175.328 -0.014 0.000 0.975 162 H CA 0.219 56.263 56.048 -0.007 0.000 1.195 162 H CB 0.072 29.828 29.762 -0.010 0.000 1.397 162 H HN 0.223 nan 8.280 nan 0.000 0.572 163 R N 0.484 121.027 120.500 0.072 0.000 3.059 163 R HA -0.107 4.249 4.340 0.026 0.000 0.251 163 R C -2.623 173.695 176.300 0.030 0.000 0.886 163 R CA 0.085 56.207 56.100 0.037 0.000 0.634 163 R CB -2.224 28.084 30.300 0.014 0.000 1.282 163 R HN 0.426 nan 8.270 nan 0.000 0.487 164 P HA 0.085 nan 4.420 nan 0.000 0.274 164 P C 0.539 177.828 177.300 -0.019 0.000 1.231 164 P CA -0.296 62.792 63.100 -0.020 0.000 0.790 164 P CB 0.898 32.580 31.700 -0.030 0.000 0.951 165 K N 0.541 120.916 120.400 -0.041 0.000 2.228 165 K HA 0.025 4.361 4.320 0.026 0.000 0.202 165 K C 0.414 177.056 176.600 0.070 0.000 1.051 165 K CA 0.561 56.853 56.287 0.008 0.000 0.960 165 K CB 0.000 32.502 32.500 0.002 0.000 0.743 165 K HN 0.305 nan 8.250 nan 0.000 0.458 166 L N 0.799 122.015 121.223 -0.010 0.000 2.422 166 L HA 0.478 4.834 4.340 0.026 0.000 0.264 166 L C -1.555 175.318 176.870 0.005 0.000 0.984 166 L CA -0.647 54.214 54.840 0.034 0.000 0.819 166 L CB 1.949 43.978 42.059 -0.050 0.000 1.330 166 L HN -0.077 nan 8.230 nan 0.000 0.410 167 I N 4.633 125.265 120.570 0.104 0.000 2.433 167 I HA 0.521 4.707 4.170 0.026 0.000 0.292 167 I C -0.924 175.271 176.117 0.129 0.000 1.001 167 I CA -0.933 60.455 61.300 0.146 0.000 1.119 167 I CB 2.015 40.157 38.000 0.237 0.000 1.289 167 I HN 0.242 nan 8.210 nan 0.000 0.438 168 V N 5.329 125.307 119.914 0.106 0.000 2.459 168 V HA 0.744 4.879 4.120 0.026 0.000 0.295 168 V C 0.115 176.154 176.094 -0.090 0.000 1.029 168 V CA -0.442 61.860 62.300 0.003 0.000 0.874 168 V CB 1.598 33.407 31.823 -0.024 0.000 0.985 168 V HN 0.838 nan 8.190 nan 0.000 0.438 169 A N 3.975 126.633 122.820 -0.270 0.000 2.355 169 A HA 1.059 5.395 4.320 0.026 0.000 0.324 169 A C 0.001 177.487 177.584 -0.163 0.000 1.117 169 A CA 0.076 51.822 52.037 -0.485 0.000 0.785 169 A CB 1.574 19.962 19.000 -1.019 0.000 1.254 169 A HN 2.502 nan 8.150 nan 0.000 0.453 170 A N -0.656 122.149 122.820 -0.025 0.000 2.438 170 A HA 0.565 4.901 4.320 0.026 0.000 0.686 170 A C -0.227 177.485 177.584 0.213 0.000 0.142 170 A CA -0.024 52.092 52.037 0.131 0.000 0.029 170 A CB -1.519 17.584 19.000 0.172 0.000 3.973 170 A HN 2.993 nan 8.150 nan 0.000 0.548 171 A N -1.150 121.818 122.820 0.247 0.000 2.599 171 A HA 0.950 5.286 4.320 0.026 0.000 0.290 171 A C 0.615 178.269 177.584 0.117 0.000 1.101 171 A CA 0.790 52.960 52.037 0.222 0.000 0.674 171 A CB 0.442 19.557 19.000 0.192 0.000 1.277 171 A HN 2.495 nan 8.150 nan 0.000 0.419 172 S N -0.818 114.900 115.700 0.029 0.000 2.511 172 S HA 0.490 4.976 4.470 0.026 0.000 0.214 172 S C 0.674 175.074 174.600 -0.334 0.000 0.997 172 S CA 0.785 58.866 58.200 -0.197 0.000 0.908 172 S CB 0.484 63.730 63.200 0.077 0.000 0.803 172 S HN 2.143 nan 8.310 nan 0.000 0.504 173 A N 0.542 123.297 122.820 -0.107 0.000 3.292 173 A HA 0.555 4.891 4.320 0.026 0.000 0.231 173 A C -0.965 176.654 177.584 0.059 0.000 0.952 173 A CA -0.431 51.558 52.037 -0.081 0.000 1.044 173 A CB 0.006 18.974 19.000 -0.053 0.000 1.236 173 A HN 0.457 nan 8.150 nan 0.000 0.525 174 Y N 1.770 122.033 120.300 -0.062 0.000 2.332 174 Y HA 0.539 5.105 4.550 0.026 0.000 0.326 174 Y C -2.290 173.620 175.900 0.017 0.000 0.978 174 Y CA -2.192 55.916 58.100 0.014 0.000 1.205 174 Y CB 2.338 40.848 38.460 0.082 0.000 1.131 174 Y HN 0.255 nan 8.280 nan 0.000 0.462 175 P HA 0.095 nan 4.420 nan 0.000 0.249 175 P C -0.230 176.869 177.300 -0.335 0.000 1.229 175 P CA 0.570 63.496 63.100 -0.291 0.000 0.788 175 P CB 0.480 32.051 31.700 -0.215 0.000 1.072 176 R N -0.098 120.007 120.500 -0.657 0.000 2.873 176 R HA 0.486 4.841 4.340 0.026 0.000 0.264 176 R C 0.437 176.720 176.300 -0.028 0.000 1.026 176 R CA -1.519 54.362 56.100 -0.365 0.000 1.002 176 R CB 0.738 30.802 30.300 -0.393 0.000 1.174 176 R HN 0.023 nan 8.270 nan 0.000 0.488 177 I N 2.290 122.890 120.570 0.049 0.000 2.710 177 I HA -0.001 4.185 4.170 0.026 0.000 0.286 177 I C 0.502 176.727 176.117 0.181 0.000 1.181 177 I CA 0.387 61.717 61.300 0.050 0.000 1.430 177 I CB 0.342 38.225 38.000 -0.195 0.000 1.367 177 I HN 0.256 nan 8.210 nan 0.000 0.577 178 I N 5.821 126.500 120.570 0.183 0.000 2.396 178 I HA 0.086 4.271 4.170 0.026 0.000 0.292 178 I C 0.301 176.173 176.117 -0.408 0.000 0.999 178 I CA -0.208 61.111 61.300 0.031 0.000 1.310 178 I CB 0.879 38.861 38.000 -0.031 0.000 1.404 178 I HN 0.480 nan 8.210 nan 0.000 0.496 179 D N 6.462 126.791 120.400 -0.118 0.000 2.494 179 D HA 0.143 4.799 4.640 0.026 0.000 0.217 179 D C 0.826 177.055 176.300 -0.119 0.000 1.153 179 D CA -0.059 53.777 54.000 -0.273 0.000 0.954 179 D CB 0.282 40.815 40.800 -0.446 0.000 1.034 179 D HN 0.370 nan 8.370 nan 0.000 0.518 180 F N 1.735 121.686 119.950 0.003 0.000 2.171 180 F HA -0.172 4.371 4.527 0.026 0.000 0.300 180 F C 2.538 178.118 175.800 -0.368 0.000 1.090 180 F CA 0.714 58.672 58.000 -0.071 0.000 1.293 180 F CB -0.039 38.922 39.000 -0.066 0.000 1.013 180 F HN 0.431 nan 8.300 nan 0.000 0.486 181 A N 0.405 122.825 122.820 -0.666 0.000 1.933 181 A HA -0.204 4.131 4.320 0.026 0.000 0.218 181 A C 2.160 179.643 177.584 -0.168 0.000 1.175 181 A CA 1.628 53.313 52.037 -0.587 0.000 0.628 181 A CB -0.523 18.162 19.000 -0.525 0.000 0.814 181 A HN 0.322 nan 8.150 nan 0.000 0.444 182 K N -1.573 118.713 120.400 -0.189 0.000 2.062 182 K HA -0.039 4.297 4.320 0.026 0.000 0.205 182 K C 1.678 178.234 176.600 -0.074 0.000 1.051 182 K CA 1.366 57.534 56.287 -0.199 0.000 0.941 182 K CB -0.328 31.887 32.500 -0.476 0.000 0.719 182 K HN 0.442 nan 8.250 nan 0.000 0.440 183 F N 1.386 121.353 119.950 0.029 0.000 2.095 183 F HA -0.203 4.340 4.527 0.027 0.000 0.298 183 F C 2.624 178.471 175.800 0.079 0.000 1.104 183 F CA 1.379 59.426 58.000 0.079 0.000 1.232 183 F CB -0.220 38.868 39.000 0.147 0.000 0.987 183 F HN -0.062 nan 8.300 nan 0.000 0.475 184 R N 0.945 121.613 120.500 0.280 0.000 2.096 184 R HA -0.179 4.177 4.340 0.026 0.000 0.235 184 R C 2.060 178.447 176.300 0.145 0.000 1.127 184 R CA 1.871 58.099 56.100 0.214 0.000 0.968 184 R CB -0.811 29.636 30.300 0.246 0.000 0.861 184 R HN 0.433 nan 8.270 nan 0.000 0.440 185 E N -0.229 120.029 120.200 0.097 0.000 2.110 185 E HA -0.166 4.200 4.350 0.026 0.000 0.193 185 E C 1.856 178.481 176.600 0.043 0.000 0.988 185 E CA 1.479 57.911 56.400 0.054 0.000 0.804 185 E CB -0.101 29.606 29.700 0.012 0.000 0.745 185 E HN 0.460 nan 8.360 nan 0.000 0.458 186 I N 0.784 121.377 120.570 0.038 0.000 2.353 186 I HA -0.201 3.985 4.170 0.026 0.000 0.248 186 I C 2.575 178.731 176.117 0.065 0.000 1.119 186 I CA 0.807 62.124 61.300 0.028 0.000 1.417 186 I CB -0.275 37.715 38.000 -0.017 0.000 1.078 186 I HN 0.155 nan 8.210 nan 0.000 0.421 187 A N 0.732 123.622 122.820 0.116 0.000 1.883 187 A HA -0.252 4.084 4.320 0.026 0.000 0.217 187 A C 1.927 179.562 177.584 0.085 0.000 1.186 187 A CA 2.166 54.279 52.037 0.128 0.000 0.624 187 A CB -0.619 18.501 19.000 0.199 0.000 0.822 187 A HN 0.335 nan 8.150 nan 0.000 0.444 188 D N -0.741 119.712 120.400 0.088 0.000 2.178 188 D HA -0.143 4.513 4.640 0.026 0.000 0.201 188 D C 1.839 178.158 176.300 0.031 0.000 0.980 188 D CA 1.355 55.391 54.000 0.059 0.000 0.842 188 D CB -0.367 40.472 40.800 0.065 0.000 0.948 188 D HN 0.746 nan 8.370 nan 0.000 0.472 189 E N 0.414 120.632 120.200 0.030 0.000 2.077 189 E HA -0.152 4.214 4.350 0.026 0.000 0.193 189 E C 1.740 178.345 176.600 0.009 0.000 0.989 189 E CA 1.283 57.692 56.400 0.015 0.000 0.800 189 E CB 0.274 29.980 29.700 0.010 0.000 0.746 189 E HN 0.238 nan 8.360 nan 0.000 0.452 190 V N -3.246 116.676 119.914 0.014 0.000 3.621 190 V HA 0.429 4.565 4.120 0.026 0.000 0.285 190 V C 0.915 177.004 176.094 -0.009 0.000 1.346 190 V CA 0.355 62.658 62.300 0.005 0.000 1.104 190 V CB 0.053 31.886 31.823 0.017 0.000 0.913 190 V HN 0.277 nan 8.190 nan 0.000 0.432 191 G N 0.393 109.182 108.800 -0.019 0.000 2.298 191 G HA2 0.062 4.038 3.960 0.026 0.000 0.287 191 G HA3 0.062 4.038 3.960 0.026 0.000 0.287 191 G C 0.147 174.985 174.900 -0.103 0.000 1.075 191 G CA 0.420 45.482 45.100 -0.064 0.000 0.960 191 G HN 1.662 nan 8.290 nan 0.000 0.502 192 A N -0.643 122.142 122.820 -0.059 0.000 2.322 192 A HA 0.896 5.232 4.320 0.026 0.000 0.327 192 A C -0.071 177.467 177.584 -0.077 0.000 1.134 192 A CA -0.859 51.148 52.037 -0.050 0.000 0.831 192 A CB 1.024 20.051 19.000 0.045 0.000 1.288 192 A HN 0.559 nan 8.150 nan 0.000 0.472 193 Y N -0.519 119.778 120.300 -0.005 0.000 2.298 193 Y HA 0.443 5.009 4.550 0.027 0.000 0.329 193 Y C 0.220 176.253 175.900 0.221 0.000 1.293 193 Y CA 0.113 58.197 58.100 -0.027 0.000 1.388 193 Y CB 0.917 39.356 38.460 -0.035 0.000 1.309 193 Y HN 0.547 nan 8.280 nan 0.000 0.544 194 L N 3.913 125.544 121.223 0.680 0.000 2.325 194 L HA 0.532 4.888 4.340 0.026 0.000 0.281 194 L C -0.974 176.087 176.870 0.318 0.000 1.004 194 L CA -0.861 54.211 54.840 0.387 0.000 0.823 194 L CB 1.260 43.481 42.059 0.269 0.000 1.236 194 L HN 0.714 nan 8.230 nan 0.000 0.415 195 M N 5.957 125.687 119.600 0.218 0.000 2.227 195 M HA 0.632 5.128 4.480 0.026 0.000 0.335 195 M C -1.766 174.538 176.300 0.006 0.000 1.053 195 M CA -0.574 54.826 55.300 0.167 0.000 0.973 195 M CB 1.579 34.274 32.600 0.158 0.000 1.623 195 M HN 0.425 nan 8.290 nan 0.000 0.434 196 V N 4.331 124.207 119.914 -0.065 0.000 2.384 196 V HA 0.284 4.420 4.120 0.026 0.000 0.287 196 V C -0.611 175.403 176.094 -0.133 0.000 1.020 196 V CA -0.566 61.631 62.300 -0.171 0.000 0.850 196 V CB 1.551 33.129 31.823 -0.409 0.000 0.987 196 V HN 0.787 nan 8.190 nan 0.000 0.436 197 D N 5.792 126.140 120.400 -0.086 0.000 2.456 197 D HA 0.241 4.897 4.640 0.026 0.000 0.219 197 D C 0.763 177.054 176.300 -0.014 0.000 1.126 197 D CA -0.479 53.505 54.000 -0.028 0.000 0.890 197 D CB 1.168 42.021 40.800 0.088 0.000 1.025 197 D HN 0.605 nan 8.370 nan 0.000 0.511 198 M N 1.788 121.334 119.600 -0.091 0.000 2.530 198 M HA 0.363 4.859 4.480 0.026 0.000 0.231 198 M C 1.449 177.704 176.300 -0.075 0.000 1.180 198 M CA -0.392 54.861 55.300 -0.079 0.000 0.985 198 M CB 0.631 33.130 32.600 -0.170 0.000 1.623 198 M HN 0.139 nan 8.290 nan 0.000 0.475 199 A N 1.168 123.944 122.820 -0.074 0.000 1.909 199 A HA -0.280 4.056 4.320 0.026 0.000 0.221 199 A C 1.846 179.337 177.584 -0.154 0.000 1.223 199 A CA 2.604 54.556 52.037 -0.141 0.000 0.658 199 A CB -1.381 17.521 19.000 -0.163 0.000 0.831 199 A HN 0.745 nan 8.150 nan 0.000 0.462 200 H N -0.425 118.595 119.070 -0.083 0.000 2.387 200 H HA -0.002 4.571 4.556 0.029 0.000 0.299 200 H C 1.760 176.955 175.328 -0.221 0.000 1.090 200 H CA 1.857 57.865 56.048 -0.068 0.000 1.332 200 H CB -0.113 29.727 29.762 0.129 0.000 1.386 200 H HN 0.679 nan 8.280 nan 0.000 0.516 201 I N -3.077 117.472 120.570 -0.036 0.000 3.928 201 I HA 0.380 4.566 4.170 0.026 0.000 0.335 201 I C 1.996 178.086 176.117 -0.046 0.000 1.325 201 I CA 0.329 61.567 61.300 -0.103 0.000 1.107 201 I CB 0.241 38.146 38.000 -0.158 0.000 1.014 201 I HN 0.080 nan 8.210 nan 0.000 0.400 202 A N 2.374 125.172 122.820 -0.037 0.000 1.903 202 A HA -0.157 4.179 4.320 0.026 0.000 0.219 202 A C 2.356 180.095 177.584 0.259 0.000 1.191 202 A CA 2.290 54.361 52.037 0.058 0.000 0.638 202 A CB -1.522 17.461 19.000 -0.028 0.000 0.823 202 A HN 0.554 nan 8.150 nan 0.000 0.451 203 G N -0.611 108.325 108.800 0.227 0.000 2.422 203 G HA2 -0.088 3.888 3.960 0.026 0.000 0.218 203 G HA3 -0.088 3.888 3.960 0.026 0.000 0.218 203 G C 1.513 176.600 174.900 0.311 0.000 1.140 203 G CA 0.976 46.316 45.100 0.400 0.000 0.775 203 G HN 0.461 nan 8.290 nan 0.000 0.545 204 L N 0.174 121.494 121.223 0.162 0.000 2.072 204 L HA -0.024 4.332 4.340 0.026 0.000 0.205 204 L C 2.933 179.934 176.870 0.219 0.000 1.079 204 L CA 0.314 55.239 54.840 0.142 0.000 0.752 204 L CB -0.617 41.515 42.059 0.122 0.000 0.906 204 L HN 0.059 nan 8.230 nan 0.000 0.436 205 V N 0.566 120.633 119.914 0.255 0.000 2.295 205 V HA -0.283 3.852 4.120 0.026 0.000 0.246 205 V C 2.836 179.096 176.094 0.278 0.000 1.049 205 V CA 1.882 64.371 62.300 0.314 0.000 1.024 205 V CB -0.936 31.091 31.823 0.339 0.000 0.648 205 V HN 0.471 nan 8.190 nan 0.000 0.447 206 A N -0.116 122.870 122.820 0.277 0.000 1.978 206 A HA -0.059 4.277 4.320 0.026 0.000 0.220 206 A C 2.163 179.797 177.584 0.083 0.000 1.170 206 A CA 1.931 53.965 52.037 -0.004 0.000 0.636 206 A CB -0.545 18.385 19.000 -0.118 0.000 0.810 206 A HN 0.626 nan 8.150 nan 0.000 0.448 207 A N -1.882 121.057 122.820 0.199 0.000 2.307 207 A HA 0.438 4.774 4.320 0.026 0.000 0.218 207 A C 1.673 179.322 177.584 0.108 0.000 1.228 207 A CA 1.048 53.184 52.037 0.165 0.000 0.857 207 A CB -0.927 18.157 19.000 0.141 0.000 0.897 207 A HN 1.864 nan 8.150 nan 0.000 0.495 208 G N -0.951 107.919 108.800 0.117 0.000 2.153 208 G HA2 -0.253 3.723 3.960 0.026 0.000 0.252 208 G HA3 -0.253 3.723 3.960 0.026 0.000 0.252 208 G C 0.560 175.525 174.900 0.107 0.000 0.994 208 G CA 0.581 45.746 45.100 0.107 0.000 0.698 208 G HN 0.540 nan 8.290 nan 0.000 0.521 209 L N -0.332 120.967 121.223 0.127 0.000 2.640 209 L HA 0.377 4.733 4.340 0.026 0.000 0.230 209 L C 0.912 177.879 176.870 0.161 0.000 1.123 209 L CA -0.120 54.785 54.840 0.108 0.000 0.900 209 L CB 0.269 42.373 42.059 0.074 0.000 1.146 209 L HN 0.392 nan 8.230 nan 0.000 0.484 210 H N 0.321 119.462 119.070 0.118 0.000 2.865 210 H HA 0.334 4.906 4.556 0.027 0.000 0.362 210 H C -2.685 172.759 175.328 0.193 0.000 1.114 210 H CA -1.866 54.270 56.048 0.148 0.000 1.208 210 H CB 2.713 32.586 29.762 0.185 0.000 1.727 210 H HN -0.259 nan 8.280 nan 0.000 0.534 211 P HA -0.082 nan 4.420 nan 0.000 0.263 211 P C -0.099 177.570 177.300 0.614 0.000 1.175 211 P CA 0.261 63.543 63.100 0.303 0.000 0.761 211 P CB 0.428 32.213 31.700 0.143 0.000 0.794 212 N N 4.740 123.707 118.700 0.444 0.000 2.470 212 N HA 0.075 4.830 4.740 0.026 0.000 0.268 212 N C -1.449 174.268 175.510 0.344 0.000 1.136 212 N CA -2.088 51.179 53.050 0.361 0.000 0.961 212 N CB 0.467 39.101 38.487 0.246 0.000 1.067 212 N HN 0.219 nan 8.380 nan 0.000 0.468 213 P HA -0.063 nan 4.420 nan 0.000 0.225 213 P C 1.429 178.670 177.300 -0.098 0.000 1.156 213 P CA 0.364 63.249 63.100 -0.358 0.000 0.787 213 P CB 0.466 31.536 31.700 -1.050 0.000 0.802 214 V N 2.103 121.976 119.914 -0.069 0.000 2.250 214 V HA -0.186 3.949 4.120 0.026 0.000 0.250 214 V C -0.275 175.751 176.094 -0.113 0.000 1.060 214 V CA 2.793 65.049 62.300 -0.074 0.000 1.030 214 V CB -2.574 29.239 31.823 -0.016 0.000 0.643 214 V HN 0.221 nan 8.190 nan 0.000 0.445 215 P HA -0.069 nan 4.420 nan 0.000 0.230 215 P C 0.816 177.798 177.300 -0.530 0.000 1.158 215 P CA 1.300 64.182 63.100 -0.363 0.000 0.769 215 P CB -0.072 31.348 31.700 -0.466 0.000 0.807 216 Y N -0.878 119.394 120.300 -0.046 0.000 2.535 216 Y HA 0.432 4.998 4.550 0.026 0.000 0.266 216 Y C 1.413 177.227 175.900 -0.144 0.000 1.088 216 Y CA -0.286 57.787 58.100 -0.045 0.000 1.285 216 Y CB -0.346 38.158 38.460 0.073 0.000 1.166 216 Y HN -0.191 nan 8.280 nan 0.000 0.525 217 A N -0.524 122.265 122.820 -0.053 0.000 2.312 217 A HA 0.392 4.728 4.320 0.026 0.000 0.328 217 A C -0.102 177.330 177.584 -0.253 0.000 1.158 217 A CA -0.420 51.538 52.037 -0.131 0.000 0.821 217 A CB 0.330 19.273 19.000 -0.095 0.000 1.170 217 A HN 0.453 nan 8.150 nan 0.000 0.490 218 H N 0.664 119.644 119.070 -0.150 0.000 2.395 218 H HA 0.156 4.727 4.556 0.026 0.000 0.299 218 H C -0.647 174.175 175.328 -0.844 0.000 1.070 218 H CA 1.894 57.663 56.048 -0.465 0.000 1.356 218 H CB -0.011 29.307 29.762 -0.741 0.000 1.401 218 H HN 0.572 nan 8.280 nan 0.000 0.524 219 F N -0.591 119.385 119.950 0.043 0.000 2.565 219 F HA 0.525 5.067 4.527 0.026 0.000 0.313 219 F C -0.830 174.925 175.800 -0.075 0.000 1.091 219 F CA -1.250 56.729 58.000 -0.035 0.000 0.915 219 F CB 1.993 40.931 39.000 -0.104 0.000 1.208 219 F HN -0.350 nan 8.300 nan 0.000 0.453 220 V N 1.318 121.270 119.914 0.064 0.000 2.577 220 V HA 0.612 4.748 4.120 0.026 0.000 0.303 220 V C -0.417 175.628 176.094 -0.081 0.000 1.042 220 V CA -0.727 61.530 62.300 -0.073 0.000 0.872 220 V CB 2.097 33.813 31.823 -0.177 0.000 0.998 220 V HN 0.911 nan 8.190 nan 0.000 0.423 221 T N 0.598 115.094 114.554 -0.096 0.000 2.940 221 T HA 0.876 5.241 4.350 0.026 0.000 0.288 221 T C -0.368 174.251 174.700 -0.134 0.000 1.033 221 T CA -0.692 61.350 62.100 -0.097 0.000 1.033 221 T CB 2.205 71.028 68.868 -0.074 0.000 1.079 221 T HN 0.796 nan 8.240 nan 0.000 0.496 222 T N 0.422 114.899 114.554 -0.128 0.000 2.775 222 T HA 0.568 4.934 4.350 0.026 0.000 0.320 222 T C -0.698 173.922 174.700 -0.133 0.000 1.597 222 T CA -0.348 61.659 62.100 -0.155 0.000 1.022 222 T CB 1.280 70.009 68.868 -0.232 0.000 1.485 222 T HN 1.206 nan 8.240 nan 0.000 0.494 223 T N 0.230 114.660 114.554 -0.205 0.000 2.899 223 T HA 0.443 4.809 4.350 0.026 0.000 0.284 223 T C 1.493 176.072 174.700 -0.202 0.000 1.004 223 T CA 0.205 62.131 62.100 -0.290 0.000 1.043 223 T CB 1.017 69.404 68.868 -0.803 0.000 1.013 223 T HN 0.793 nan 8.240 nan 0.000 0.518 224 T N -2.023 112.500 114.554 -0.052 0.000 3.044 224 T HA -0.013 4.352 4.350 0.026 0.000 0.250 224 T C 1.432 176.176 174.700 0.074 0.000 1.081 224 T CA 0.297 62.452 62.100 0.093 0.000 1.040 224 T CB -0.470 68.503 68.868 0.175 0.000 0.962 224 T HN 0.907 nan 8.240 nan 0.000 0.506 225 H N -0.210 118.867 119.070 0.012 0.000 2.539 225 H HA 0.419 4.992 4.556 0.028 0.000 0.269 225 H C 1.260 176.568 175.328 -0.033 0.000 0.980 225 H CA -0.222 55.821 56.048 -0.009 0.000 1.152 225 H CB -0.260 29.483 29.762 -0.030 0.000 1.407 225 H HN 0.348 nan 8.280 nan 0.000 0.564 226 M N 1.076 120.565 119.600 -0.184 0.000 1.986 226 M HA 0.011 4.506 4.480 0.026 0.000 0.159 226 M C 2.341 178.610 176.300 -0.051 0.000 1.430 226 M CA 1.291 56.498 55.300 -0.154 0.000 1.199 226 M CB -0.212 32.162 32.600 -0.376 0.000 0.818 226 M HN 0.165 nan 8.290 nan 0.000 0.450 227 T N -0.019 114.481 114.554 -0.091 0.000 2.962 227 T HA -0.051 4.315 4.350 0.026 0.000 0.270 227 T C 1.591 176.450 174.700 0.265 0.000 1.088 227 T CA 0.726 62.842 62.100 0.026 0.000 1.127 227 T CB -0.405 68.383 68.868 -0.134 0.000 0.883 227 T HN 0.203 nan 8.240 nan 0.000 0.493 228 L N 1.258 122.603 121.223 0.204 0.000 2.362 228 L HA 0.308 4.664 4.340 0.026 0.000 0.219 228 L C 1.576 178.601 176.870 0.259 0.000 1.134 228 L CA 0.981 55.984 54.840 0.272 0.000 0.807 228 L CB -1.110 41.061 42.059 0.187 0.000 0.927 228 L HN 0.412 nan 8.230 nan 0.000 0.447 229 R N -1.030 119.604 120.500 0.223 0.000 3.525 229 R HA -0.160 4.196 4.340 0.026 0.000 0.276 229 R C 0.513 176.881 176.300 0.115 0.000 1.116 229 R CA 0.425 56.633 56.100 0.178 0.000 0.745 229 R CB -1.780 28.667 30.300 0.244 0.000 1.185 229 R HN 0.572 nan 8.270 nan 0.000 0.454 230 G N 0.244 109.109 108.800 0.108 0.000 2.568 230 G HA2 0.636 4.612 3.960 0.026 0.000 0.293 230 G HA3 0.636 4.612 3.960 0.026 0.000 0.293 230 G C -2.455 172.483 174.900 0.064 0.000 1.347 230 G CA -0.981 44.155 45.100 0.059 0.000 1.039 230 G HN 0.151 nan 8.290 nan 0.000 0.523 231 P HA 0.135 nan 4.420 nan 0.000 0.273 231 P C -0.557 176.773 177.300 0.050 0.000 1.250 231 P CA -0.466 62.635 63.100 0.000 0.000 0.793 231 P CB 0.931 32.596 31.700 -0.058 0.000 1.011 232 R N 0.437 120.920 120.500 -0.028 0.000 2.296 232 R HA 0.520 4.876 4.340 0.026 0.000 0.323 232 R C 0.127 176.440 176.300 0.021 0.000 1.067 232 R CA 0.269 56.306 56.100 -0.106 0.000 0.946 232 R CB -0.625 29.476 30.300 -0.333 0.000 0.991 232 R HN 0.829 nan 8.270 nan 0.000 0.448 233 G N 1.507 110.437 108.800 0.216 0.000 2.320 233 G HA2 0.405 4.381 3.960 0.026 0.000 0.296 233 G HA3 0.405 4.381 3.960 0.026 0.000 0.296 233 G C -1.312 173.683 174.900 0.158 0.000 1.306 233 G CA -0.416 44.769 45.100 0.140 0.000 0.836 233 G HN 0.773 nan 8.290 nan 0.000 0.517 234 G N -1.445 107.414 108.800 0.099 0.000 2.788 234 G HA2 0.831 4.806 3.960 0.026 0.000 0.293 234 G HA3 0.831 4.806 3.960 0.026 0.000 0.293 234 G C -0.841 174.096 174.900 0.061 0.000 1.305 234 G CA -0.443 44.694 45.100 0.061 0.000 1.005 234 G HN 1.161 nan 8.290 nan 0.000 0.496 235 M N -0.347 119.271 119.600 0.030 0.000 2.490 235 M HA 0.584 5.080 4.480 0.026 0.000 0.286 235 M C -2.149 174.137 176.300 -0.023 0.000 1.185 235 M CA -0.598 54.720 55.300 0.030 0.000 0.912 235 M CB 2.183 34.822 32.600 0.067 0.000 1.744 235 M HN 0.403 nan 8.290 nan 0.000 0.494 236 I N 4.485 125.051 120.570 -0.006 0.000 2.465 236 I HA 0.497 4.683 4.170 0.026 0.000 0.291 236 I C -1.239 174.875 176.117 -0.005 0.000 1.014 236 I CA -0.709 60.590 61.300 -0.001 0.000 1.093 236 I CB 2.035 40.065 38.000 0.049 0.000 1.267 236 I HN 0.589 nan 8.210 nan 0.000 0.431 237 L N 5.938 127.149 121.223 -0.019 0.000 2.334 237 L HA 0.808 5.163 4.340 0.026 0.000 0.273 237 L C -0.527 176.394 176.870 0.084 0.000 1.013 237 L CA -0.630 54.204 54.840 -0.009 0.000 0.816 237 L CB 1.901 43.901 42.059 -0.098 0.000 1.278 237 L HN 0.814 nan 8.230 nan 0.000 0.431 238 C N -0.406 118.978 119.300 0.139 0.000 3.306 238 C HA 0.360 4.836 4.460 0.026 0.000 0.335 238 C C -0.643 174.446 174.990 0.165 0.000 1.382 238 C CA -1.038 58.083 59.018 0.172 0.000 1.254 238 C CB 1.766 29.704 27.740 0.330 0.000 1.555 238 C HN 0.853 nan 8.230 nan 0.000 0.463 239 Q N 0.669 120.563 119.800 0.157 0.000 2.421 239 Q HA 0.086 4.442 4.340 0.026 0.000 0.255 239 Q C 1.004 177.018 176.000 0.023 0.000 1.013 239 Q CA 0.352 56.193 55.803 0.064 0.000 0.895 239 Q CB 1.003 29.743 28.738 0.003 0.000 1.271 239 Q HN 0.861 nan 8.270 nan 0.000 0.460 240 E N 1.469 121.648 120.200 -0.035 0.000 2.130 240 E HA -0.268 4.098 4.350 0.026 0.000 0.196 240 E C 1.712 178.208 176.600 -0.175 0.000 0.998 240 E CA 1.945 58.296 56.400 -0.082 0.000 0.806 240 E CB 0.118 29.777 29.700 -0.067 0.000 0.738 240 E HN 0.533 nan 8.360 nan 0.000 0.459 241 Q N -0.724 118.901 119.800 -0.291 0.000 2.234 241 Q HA -0.176 4.180 4.340 0.026 0.000 0.206 241 Q C 1.414 177.114 176.000 -0.500 0.000 0.980 241 Q CA 1.327 56.857 55.803 -0.456 0.000 0.869 241 Q CB -0.532 27.792 28.738 -0.689 0.000 0.912 241 Q HN 0.438 nan 8.270 nan 0.000 0.436 242 F N 0.148 120.097 119.950 -0.002 0.000 2.678 242 F HA 0.468 5.010 4.527 0.026 0.000 0.305 242 F C 2.133 177.930 175.800 -0.005 0.000 1.090 242 F CA -0.230 57.805 58.000 0.058 0.000 1.272 242 F CB -0.299 38.827 39.000 0.210 0.000 1.060 242 F HN 0.035 nan 8.300 nan 0.000 0.576 243 A N 0.953 123.740 122.820 -0.054 0.000 1.884 243 A HA -0.297 4.039 4.320 0.026 0.000 0.219 243 A C 2.369 179.761 177.584 -0.320 0.000 1.197 243 A CA 2.308 54.088 52.037 -0.428 0.000 0.637 243 A CB -0.653 17.889 19.000 -0.764 0.000 0.827 243 A HN 0.363 nan 8.150 nan 0.000 0.450 244 K N -0.699 119.595 120.400 -0.176 0.000 2.057 244 K HA -0.185 4.151 4.320 0.026 0.000 0.206 244 K C 2.261 178.858 176.600 -0.004 0.000 1.050 244 K CA 1.600 57.829 56.287 -0.097 0.000 0.935 244 K CB -0.213 32.253 32.500 -0.057 0.000 0.715 244 K HN 0.646 nan 8.250 nan 0.000 0.439 245 Q N 0.252 120.084 119.800 0.053 0.000 2.124 245 Q HA -0.117 4.239 4.340 0.026 0.000 0.202 245 Q C 2.061 178.127 176.000 0.109 0.000 0.977 245 Q CA 1.125 56.983 55.803 0.093 0.000 0.850 245 Q CB 0.027 28.841 28.738 0.127 0.000 0.901 245 Q HN 0.314 nan 8.270 nan 0.000 0.429 246 I N 1.132 121.780 120.570 0.130 0.000 2.252 246 I HA -0.211 3.975 4.170 0.026 0.000 0.245 246 I C 1.425 177.632 176.117 0.151 0.000 1.102 246 I CA 1.287 62.672 61.300 0.142 0.000 1.385 246 I CB -0.798 37.333 38.000 0.219 0.000 1.064 246 I HN 0.205 nan 8.210 nan 0.000 0.414 247 D N 1.048 121.507 120.400 0.098 0.000 2.117 247 D HA -0.163 4.493 4.640 0.026 0.000 0.197 247 D C 2.197 178.655 176.300 0.264 0.000 0.987 247 D CA 1.214 55.253 54.000 0.065 0.000 0.829 247 D CB -0.074 40.487 40.800 -0.398 0.000 0.961 247 D HN 0.299 nan 8.370 nan 0.000 0.460 248 K N 0.420 120.933 120.400 0.188 0.000 2.155 248 K HA 0.051 4.387 4.320 0.026 0.000 0.203 248 K C 2.059 178.777 176.600 0.197 0.000 1.052 248 K CA 0.839 57.245 56.287 0.198 0.000 0.948 248 K CB 0.040 32.622 32.500 0.135 0.000 0.728 248 K HN 0.011 nan 8.250 nan 0.000 0.448 249 A N 1.567 124.515 122.820 0.212 0.000 1.902 249 A HA -0.148 4.188 4.320 0.026 0.000 0.217 249 A C 2.041 179.697 177.584 0.121 0.000 1.181 249 A CA 1.152 53.353 52.037 0.273 0.000 0.623 249 A CB -0.360 18.803 19.000 0.272 0.000 0.818 249 A HN 0.084 nan 8.150 nan 0.000 0.443 250 I N -2.696 117.969 120.570 0.159 0.000 2.202 250 I HA -0.003 4.183 4.170 0.026 0.000 0.242 250 I C 0.527 176.761 176.117 0.196 0.000 1.091 250 I CA 1.371 62.757 61.300 0.143 0.000 1.368 250 I CB -0.550 37.582 38.000 0.220 0.000 1.058 250 I HN 0.367 nan 8.210 nan 0.000 0.410 251 F N 2.961 123.004 119.950 0.155 0.000 3.051 251 F HA 0.390 4.934 4.527 0.029 0.000 0.363 251 F C -2.522 173.381 175.800 0.172 0.000 1.257 251 F CA -1.376 56.692 58.000 0.113 0.000 1.126 251 F CB 1.761 40.791 39.000 0.051 0.000 1.476 251 F HN -0.222 nan 8.300 nan 0.000 0.576 252 P HA 0.249 nan 4.420 nan 0.000 0.291 252 P C 1.022 178.048 177.300 -0.456 0.000 1.388 252 P CA 0.306 62.701 63.100 -1.175 0.000 1.061 252 P CB 1.110 32.186 31.700 -1.040 0.000 1.534 253 G N 2.612 111.287 108.800 -0.208 0.000 2.604 253 G HA2 -0.199 3.777 3.960 0.026 0.000 0.216 253 G HA3 -0.199 3.777 3.960 0.026 0.000 0.216 253 G C 1.279 175.885 174.900 -0.489 0.000 1.265 253 G CA 1.363 46.336 45.100 -0.211 0.000 0.804 253 G HN 0.399 nan 8.290 nan 0.000 0.579 254 I N -3.293 117.045 120.570 -0.388 0.000 4.288 254 I HA 0.429 4.615 4.170 0.026 0.000 0.331 254 I C 0.836 176.859 176.117 -0.157 0.000 1.322 254 I CA -0.185 60.895 61.300 -0.367 0.000 1.149 254 I CB 0.467 38.223 38.000 -0.405 0.000 1.112 254 I HN 0.105 nan 8.210 nan 0.000 0.403 255 Q N 1.006 120.776 119.800 -0.050 0.000 2.852 255 Q HA 0.701 5.057 4.340 0.026 0.000 0.262 255 Q C 0.003 176.140 176.000 0.228 0.000 1.051 255 Q CA -0.455 55.375 55.803 0.045 0.000 0.894 255 Q CB 1.981 30.652 28.738 -0.110 0.000 1.381 255 Q HN 0.284 nan 8.270 nan 0.000 0.501 256 G N -0.681 108.289 108.800 0.284 0.000 3.392 256 G HA2 0.490 4.465 3.960 0.026 0.000 0.185 256 G HA3 0.490 4.465 3.960 0.026 0.000 0.185 256 G C -0.492 174.531 174.900 0.205 0.000 1.206 256 G CA -0.188 45.138 45.100 0.377 0.000 0.776 256 G HN 0.573 nan 8.290 nan 0.000 0.697 257 G N 1.657 110.615 108.800 0.263 0.000 2.398 257 G HA2 0.493 4.468 3.960 0.026 0.000 0.246 257 G HA3 0.493 4.468 3.960 0.026 0.000 0.246 257 G C -2.101 172.816 174.900 0.028 0.000 1.289 257 G CA -0.346 44.822 45.100 0.114 0.000 0.869 257 G HN 0.385 nan 8.290 nan 0.000 0.543 258 P HA 0.172 nan 4.420 nan 0.000 0.274 258 P C -0.133 177.171 177.300 0.007 0.000 1.237 258 P CA -0.454 62.643 63.100 -0.004 0.000 0.793 258 P CB 1.187 32.829 31.700 -0.096 0.000 0.977 259 L N 2.603 123.850 121.223 0.040 0.000 2.356 259 L HA 0.142 4.498 4.340 0.026 0.000 0.282 259 L C 1.827 178.625 176.870 -0.120 0.000 1.132 259 L CA -0.480 54.316 54.840 -0.072 0.000 0.923 259 L CB -0.167 41.752 42.059 -0.233 0.000 1.278 259 L HN 0.224 nan 8.230 nan 0.000 0.436 260 M N 0.743 120.352 119.600 0.016 0.000 2.213 260 M HA -0.151 4.345 4.480 0.026 0.000 0.263 260 M C 2.165 178.482 176.300 0.030 0.000 1.062 260 M CA 1.727 57.033 55.300 0.009 0.000 1.105 260 M CB -1.188 31.415 32.600 0.006 0.000 1.385 260 M HN 0.689 nan 8.290 nan 0.000 0.417 261 H N -1.371 117.657 119.070 -0.070 0.000 2.389 261 H HA 0.012 4.572 4.556 0.006 0.000 0.299 261 H C 1.949 177.239 175.328 -0.064 0.000 1.081 261 H CA 1.131 57.140 56.048 -0.064 0.000 1.345 261 H CB -0.822 28.901 29.762 -0.065 0.000 1.393 261 H HN 0.134 nan 8.280 nan 0.000 0.520 262 V N 1.207 120.800 119.914 -0.534 0.000 2.379 262 V HA -0.179 3.957 4.120 0.026 0.000 0.245 262 V C 2.498 178.465 176.094 -0.212 0.000 1.044 262 V CA 1.629 63.716 62.300 -0.355 0.000 1.036 262 V CB -0.456 31.142 31.823 -0.376 0.000 0.664 262 V HN 0.402 nan 8.190 nan 0.000 0.453 263 I N 0.676 121.141 120.570 -0.174 0.000 2.361 263 I HA -0.211 3.975 4.170 0.026 0.000 0.251 263 I C 2.618 178.652 176.117 -0.138 0.000 1.133 263 I CA 1.356 62.579 61.300 -0.127 0.000 1.413 263 I CB -0.481 37.477 38.000 -0.070 0.000 1.073 263 I HN 0.279 nan 8.210 nan 0.000 0.424 264 A N 0.635 123.394 122.820 -0.102 0.000 1.930 264 A HA -0.109 4.227 4.320 0.026 0.000 0.217 264 A C 2.527 180.034 177.584 -0.129 0.000 1.175 264 A CA 1.673 53.658 52.037 -0.087 0.000 0.627 264 A CB -0.698 18.282 19.000 -0.035 0.000 0.815 264 A HN 0.413 nan 8.150 nan 0.000 0.443 265 A N -0.158 122.578 122.820 -0.139 0.000 1.930 265 A HA -0.107 4.229 4.320 0.026 0.000 0.217 265 A C 2.078 179.505 177.584 -0.261 0.000 1.175 265 A CA 1.670 53.617 52.037 -0.150 0.000 0.627 265 A CB -0.362 18.570 19.000 -0.112 0.000 0.815 265 A HN 0.541 nan 8.150 nan 0.000 0.443 266 K N -0.141 120.038 120.400 -0.369 0.000 2.026 266 K HA -0.091 4.245 4.320 0.026 0.000 0.208 266 K C 2.331 178.268 176.600 -1.104 0.000 1.048 266 K CA 1.224 57.053 56.287 -0.765 0.000 0.929 266 K CB -0.366 31.732 32.500 -0.670 0.000 0.713 266 K HN 0.423 nan 8.250 nan 0.000 0.439 267 A N 1.069 123.537 122.820 -0.586 0.000 1.908 267 A HA -0.145 4.191 4.320 0.026 0.000 0.218 267 A C 2.392 179.845 177.584 -0.219 0.000 1.181 267 A CA 1.586 53.426 52.037 -0.328 0.000 0.627 267 A CB -0.731 18.197 19.000 -0.120 0.000 0.818 267 A HN 0.088 nan 8.150 nan 0.000 0.445 268 V N -0.279 119.517 119.914 -0.197 0.000 2.343 268 V HA -0.235 3.901 4.120 0.026 0.000 0.247 268 V C 3.034 179.063 176.094 -0.109 0.000 1.051 268 V CA 1.940 64.171 62.300 -0.114 0.000 1.036 268 V CB -1.191 30.579 31.823 -0.089 0.000 0.654 268 V HN 0.619 nan 8.190 nan 0.000 0.451 269 A N -0.652 122.061 122.820 -0.178 0.000 1.969 269 A HA -0.129 4.207 4.320 0.026 0.000 0.218 269 A C 2.121 179.708 177.584 0.005 0.000 1.169 269 A CA 1.519 53.497 52.037 -0.098 0.000 0.635 269 A CB -0.678 18.270 19.000 -0.086 0.000 0.810 269 A HN 0.551 nan 8.150 nan 0.000 0.445 270 F N -0.059 119.829 119.950 -0.103 0.000 2.186 270 F HA -0.081 4.469 4.527 0.038 0.000 0.299 270 F C 2.676 178.386 175.800 -0.149 0.000 1.090 270 F CA 0.212 58.132 58.000 -0.134 0.000 1.307 270 F CB -0.419 38.536 39.000 -0.075 0.000 1.019 270 F HN 0.375 nan 8.300 nan 0.000 0.489 271 G N 0.304 109.143 108.800 0.065 0.000 2.421 271 G HA2 -0.229 3.746 3.960 0.026 0.000 0.216 271 G HA3 -0.229 3.746 3.960 0.026 0.000 0.216 271 G C 1.361 176.247 174.900 -0.022 0.000 1.171 271 G CA 0.751 45.858 45.100 0.012 0.000 0.775 271 G HN 0.316 nan 8.290 nan 0.000 0.543 272 E N 0.450 120.626 120.200 -0.039 0.000 2.077 272 E HA -0.044 4.322 4.350 0.026 0.000 0.193 272 E C 2.860 179.386 176.600 -0.123 0.000 0.989 272 E CA 0.833 57.209 56.400 -0.040 0.000 0.800 272 E CB -0.185 29.500 29.700 -0.025 0.000 0.746 272 E HN 0.411 nan 8.360 nan 0.000 0.452 273 A N 0.670 123.272 122.820 -0.363 0.000 2.067 273 A HA -0.104 4.232 4.320 0.026 0.000 0.219 273 A C 2.030 179.453 177.584 -0.268 0.000 1.158 273 A CA 0.836 52.417 52.037 -0.760 0.000 0.661 273 A CB -0.364 18.093 19.000 -0.906 0.000 0.801 273 A HN 0.146 nan 8.150 nan 0.000 0.452 274 L N -0.707 120.434 121.223 -0.137 0.000 2.395 274 L HA -0.033 4.323 4.340 0.026 0.000 0.218 274 L C 1.022 177.893 176.870 0.001 0.000 1.130 274 L CA 0.122 54.920 54.840 -0.070 0.000 0.826 274 L CB -0.252 41.773 42.059 -0.057 0.000 0.941 274 L HN 0.467 nan 8.230 nan 0.000 0.451 275 Q N -0.300 119.523 119.800 0.037 0.000 2.317 275 Q HA 0.004 4.360 4.340 0.026 0.000 0.229 275 Q C 0.432 176.504 176.000 0.120 0.000 0.984 275 Q CA -0.552 55.294 55.803 0.072 0.000 0.911 275 Q CB 0.898 29.680 28.738 0.073 0.000 1.217 275 Q HN -0.009 nan 8.270 nan 0.000 0.501 276 D N 1.002 121.459 120.400 0.094 0.000 2.144 276 D HA -0.164 4.492 4.640 0.026 0.000 0.199 276 D C 1.226 177.597 176.300 0.119 0.000 0.984 276 D CA 1.368 55.425 54.000 0.095 0.000 0.834 276 D CB -0.075 40.764 40.800 0.064 0.000 0.955 276 D HN 0.626 nan 8.370 nan 0.000 0.465 277 D N -0.121 120.354 120.400 0.126 0.000 2.224 277 D HA -0.167 4.489 4.640 0.026 0.000 0.205 277 D C 1.978 178.391 176.300 0.189 0.000 0.965 277 D CA 0.197 54.275 54.000 0.129 0.000 0.852 277 D CB -1.004 39.857 40.800 0.102 0.000 0.947 277 D HN 0.237 nan 8.370 nan 0.000 0.494 278 F N 1.815 121.827 119.950 0.102 0.000 2.171 278 F HA -0.062 4.481 4.527 0.025 0.000 0.300 278 F C 2.017 177.928 175.800 0.186 0.000 1.090 278 F CA 1.328 59.427 58.000 0.165 0.000 1.293 278 F CB 0.044 39.114 39.000 0.116 0.000 1.013 278 F HN -0.192 nan 8.300 nan 0.000 0.486 279 K N 0.208 120.745 120.400 0.230 0.000 2.097 279 K HA -0.128 4.208 4.320 0.026 0.000 0.206 279 K C 2.274 178.874 176.600 0.000 0.000 1.049 279 K CA 1.187 57.533 56.287 0.098 0.000 0.933 279 K CB -0.596 31.973 32.500 0.114 0.000 0.717 279 K HN 0.365 nan 8.250 nan 0.000 0.442 280 A N 1.050 123.893 122.820 0.038 0.000 1.930 280 A HA -0.184 4.152 4.320 0.026 0.000 0.217 280 A C 2.090 179.668 177.584 -0.009 0.000 1.175 280 A CA 1.083 53.134 52.037 0.022 0.000 0.627 280 A CB -0.670 18.361 19.000 0.052 0.000 0.815 280 A HN 0.414 nan 8.150 nan 0.000 0.443 281 Y N 0.898 121.117 120.300 -0.134 0.000 2.097 281 Y HA -0.127 4.442 4.550 0.031 0.000 0.282 281 Y C 2.585 178.334 175.900 -0.252 0.000 1.152 281 Y CA 1.410 59.395 58.100 -0.192 0.000 1.136 281 Y CB -0.788 37.512 38.460 -0.266 0.000 0.975 281 Y HN 0.283 nan 8.280 nan 0.000 0.498 282 A N 0.590 122.977 122.820 -0.722 0.000 1.908 282 A HA -0.268 4.068 4.320 0.026 0.000 0.218 282 A C 2.285 179.647 177.584 -0.370 0.000 1.181 282 A CA 2.184 53.818 52.037 -0.672 0.000 0.627 282 A CB -0.910 17.855 19.000 -0.392 0.000 0.818 282 A HN 0.583 nan 8.150 nan 0.000 0.445 283 K N -0.166 120.100 120.400 -0.224 0.000 2.032 283 K HA -0.173 4.163 4.320 0.026 0.000 0.209 283 K C 2.155 178.679 176.600 -0.126 0.000 1.048 283 K CA 1.823 58.038 56.287 -0.119 0.000 0.927 283 K CB -0.257 32.206 32.500 -0.062 0.000 0.712 283 K HN 0.442 nan 8.250 nan 0.000 0.441 284 R N 0.115 120.525 120.500 -0.151 0.000 2.120 284 R HA -0.083 4.273 4.340 0.026 0.000 0.234 284 R C 2.259 178.477 176.300 -0.137 0.000 1.123 284 R CA 1.287 57.325 56.100 -0.103 0.000 0.975 284 R CB -0.374 29.901 30.300 -0.041 0.000 0.866 284 R HN 0.078 nan 8.270 nan 0.000 0.446 285 V N 0.454 120.196 119.914 -0.287 0.000 2.255 285 V HA -0.236 3.900 4.120 0.026 0.000 0.247 285 V C 2.313 178.356 176.094 -0.085 0.000 1.051 285 V CA 1.766 63.928 62.300 -0.230 0.000 1.018 285 V CB -0.327 31.265 31.823 -0.385 0.000 0.641 285 V HN 0.125 nan 8.190 nan 0.000 0.445 286 V N -0.031 119.837 119.914 -0.077 0.000 2.358 286 V HA -0.215 3.921 4.120 0.026 0.000 0.246 286 V C 2.273 178.358 176.094 -0.014 0.000 1.047 286 V CA 2.020 64.310 62.300 -0.017 0.000 1.035 286 V CB -0.693 31.127 31.823 -0.005 0.000 0.658 286 V HN 0.545 nan 8.190 nan 0.000 0.452 287 D N 0.358 120.743 120.400 -0.025 0.000 2.104 287 D HA -0.151 4.505 4.640 0.026 0.000 0.194 287 D C 2.081 178.381 176.300 0.001 0.000 0.994 287 D CA 1.252 55.246 54.000 -0.010 0.000 0.830 287 D CB -0.419 40.375 40.800 -0.010 0.000 0.959 287 D HN 0.333 nan 8.370 nan 0.000 0.452 288 N N 0.594 119.295 118.700 0.002 0.000 2.104 288 N HA -0.111 4.645 4.740 0.026 0.000 0.190 288 N C 1.699 177.221 175.510 0.019 0.000 1.024 288 N CA 1.327 54.390 53.050 0.022 0.000 0.853 288 N CB -0.405 38.104 38.487 0.037 0.000 1.008 288 N HN 0.138 nan 8.380 nan 0.000 0.424 289 A N 0.780 123.606 122.820 0.009 0.000 1.902 289 A HA -0.122 4.213 4.320 0.026 0.000 0.217 289 A C 2.230 179.812 177.584 -0.003 0.000 1.181 289 A CA 1.504 53.541 52.037 0.000 0.000 0.623 289 A CB -0.362 18.637 19.000 -0.002 0.000 0.818 289 A HN 0.160 nan 8.150 nan 0.000 0.443 290 K N -0.632 119.768 120.400 0.000 0.000 2.026 290 K HA -0.119 4.217 4.320 0.026 0.000 0.208 290 K C 2.262 178.866 176.600 0.007 0.000 1.048 290 K CA 1.592 57.879 56.287 0.000 0.000 0.929 290 K CB -0.189 32.312 32.500 0.001 0.000 0.713 290 K HN 0.352 nan 8.250 nan 0.000 0.439 291 R N 0.667 121.174 120.500 0.011 0.000 2.080 291 R HA -0.115 4.241 4.340 0.026 0.000 0.236 291 R C 2.003 178.315 176.300 0.020 0.000 1.137 291 R CA 1.440 57.550 56.100 0.017 0.000 0.943 291 R CB -0.941 29.372 30.300 0.021 0.000 0.846 291 R HN 0.181 nan 8.270 nan 0.000 0.431 292 L N 0.251 121.487 121.223 0.020 0.000 2.079 292 L HA -0.029 4.327 4.340 0.026 0.000 0.210 292 L C 2.103 178.980 176.870 0.011 0.000 1.081 292 L CA 2.224 57.075 54.840 0.018 0.000 0.752 292 L CB -1.000 41.067 42.059 0.013 0.000 0.896 292 L HN 0.322 nan 8.230 nan 0.000 0.433 293 A N -1.888 120.935 122.820 0.005 0.000 1.858 293 A HA -0.219 4.117 4.320 0.026 0.000 0.216 293 A C 2.504 180.105 177.584 0.028 0.000 1.190 293 A CA 1.923 53.964 52.037 0.006 0.000 0.617 293 A CB -1.183 17.815 19.000 -0.003 0.000 0.827 293 A HN 0.472 nan 8.150 nan 0.000 0.443 294 S N -0.586 115.129 115.700 0.024 0.000 2.359 294 S HA -0.122 4.364 4.470 0.026 0.000 0.224 294 S C 2.211 176.837 174.600 0.044 0.000 1.035 294 S CA 1.687 59.905 58.200 0.030 0.000 1.018 294 S CB -0.474 62.739 63.200 0.021 0.000 0.876 294 S HN 0.820 nan 8.310 nan 0.000 0.448 295 A N 0.732 123.578 122.820 0.045 0.000 1.933 295 A HA 0.041 4.376 4.320 0.026 0.000 0.218 295 A C 2.147 179.789 177.584 0.098 0.000 1.175 295 A CA 1.222 53.293 52.037 0.057 0.000 0.628 295 A CB -0.620 18.408 19.000 0.046 0.000 0.814 295 A HN 0.548 nan 8.150 nan 0.000 0.444 296 L N -0.924 120.362 121.223 0.105 0.000 2.093 296 L HA -0.218 4.138 4.340 0.026 0.000 0.208 296 L C 2.840 179.877 176.870 0.277 0.000 1.085 296 L CA 1.398 56.364 54.840 0.210 0.000 0.755 296 L CB -0.450 41.654 42.059 0.075 0.000 0.904 296 L HN 0.464 nan 8.230 nan 0.000 0.435 297 Q N -0.542 119.351 119.800 0.154 0.000 2.167 297 Q HA -0.213 4.143 4.340 0.026 0.000 0.202 297 Q C 1.964 178.007 176.000 0.071 0.000 0.970 297 Q CA 1.341 57.213 55.803 0.116 0.000 0.855 297 Q CB -0.338 28.443 28.738 0.072 0.000 0.911 297 Q HN 0.499 nan 8.270 nan 0.000 0.438 298 N N 0.736 119.475 118.700 0.065 0.000 2.205 298 N HA -0.185 4.571 4.740 0.026 0.000 0.186 298 N C 1.091 176.616 175.510 0.024 0.000 1.015 298 N CA 0.876 53.948 53.050 0.037 0.000 0.862 298 N CB 0.228 38.737 38.487 0.037 0.000 0.986 298 N HN 0.213 nan 8.380 nan 0.000 0.429 299 E N -0.303 119.931 120.200 0.056 0.000 2.511 299 E HA 0.014 4.380 4.350 0.026 0.000 0.196 299 E C 1.033 177.517 176.600 -0.193 0.000 1.066 299 E CA 0.596 56.993 56.400 -0.005 0.000 0.871 299 E CB -0.051 29.739 29.700 0.150 0.000 0.863 299 E HN 0.595 nan 8.360 nan 0.000 0.520 300 G N 0.851 109.556 108.800 -0.157 0.000 2.163 300 G HA2 -0.236 3.740 3.960 0.026 0.000 0.213 300 G HA3 -0.236 3.740 3.960 0.026 0.000 0.213 300 G C -0.079 174.639 174.900 -0.303 0.000 0.991 300 G CA -0.364 44.593 45.100 -0.237 0.000 0.653 300 G HN 0.136 nan 8.290 nan 0.000 0.518 301 F N 1.690 121.643 119.950 0.006 0.000 2.384 301 F HA 0.588 5.131 4.527 0.027 0.000 0.338 301 F C 1.147 176.952 175.800 0.009 0.000 1.103 301 F CA -0.087 57.917 58.000 0.007 0.000 1.157 301 F CB 1.490 40.493 39.000 0.005 0.000 1.167 301 F HN -0.082 nan 8.300 nan 0.000 0.529 302 T N 4.872 119.553 114.554 0.212 0.000 2.806 302 T HA 0.522 4.888 4.350 0.026 0.000 0.290 302 T C -0.150 174.624 174.700 0.123 0.000 0.966 302 T CA -0.455 61.724 62.100 0.132 0.000 1.060 302 T CB 0.302 69.229 68.868 0.099 0.000 0.927 302 T HN 0.271 nan 8.240 nan 0.000 0.485 303 L N 3.078 124.356 121.223 0.093 0.000 2.317 303 L HA 0.497 4.853 4.340 0.026 0.000 0.281 303 L C 0.134 177.048 176.870 0.072 0.000 1.024 303 L CA -1.294 53.580 54.840 0.057 0.000 0.810 303 L CB 1.558 43.638 42.059 0.035 0.000 1.240 303 L HN 0.312 nan 8.230 nan 0.000 0.427 304 V N 2.870 122.799 119.914 0.026 0.000 2.540 304 V HA -0.048 4.088 4.120 0.026 0.000 0.297 304 V C 1.085 177.259 176.094 0.134 0.000 1.024 304 V CA 1.293 63.613 62.300 0.034 0.000 1.105 304 V CB 0.890 32.617 31.823 -0.160 0.000 0.938 304 V HN 1.169 nan 8.190 nan 0.000 0.482 305 S N 2.578 118.502 115.700 0.374 0.000 2.929 305 S HA -0.194 4.292 4.470 0.026 0.000 0.271 305 S C 1.258 175.902 174.600 0.074 0.000 1.295 305 S CA 1.062 59.373 58.200 0.185 0.000 1.277 305 S CB -1.977 61.263 63.200 0.067 0.000 1.557 305 S HN 2.810 nan 8.310 nan 0.000 0.666 306 G N -0.276 108.573 108.800 0.081 0.000 2.160 306 G HA2 0.342 4.317 3.960 0.026 0.000 0.251 306 G HA3 0.342 4.317 3.960 0.026 0.000 0.251 306 G C 0.993 175.905 174.900 0.020 0.000 1.008 306 G CA 0.598 45.724 45.100 0.042 0.000 0.724 306 G HN 2.712 nan 8.290 nan 0.000 0.514 307 G N -2.683 106.122 108.800 0.007 0.000 2.334 307 G HA2 0.640 4.616 3.960 0.026 0.000 0.249 307 G HA3 0.640 4.616 3.960 0.026 0.000 0.249 307 G C -0.535 174.342 174.900 -0.038 0.000 1.327 307 G CA 0.827 45.921 45.100 -0.010 0.000 0.979 307 G HN 1.935 nan 8.290 nan 0.000 0.471 308 T N -0.979 113.551 114.554 -0.040 0.000 2.932 308 T HA 0.564 4.930 4.350 0.026 0.000 0.318 308 T C -1.155 173.522 174.700 -0.037 0.000 1.265 308 T CA 0.135 62.200 62.100 -0.059 0.000 1.036 308 T CB 1.821 70.651 68.868 -0.063 0.000 1.209 308 T HN 0.349 nan 8.240 nan 0.000 0.484 309 D N 2.050 122.429 120.400 -0.035 0.000 2.398 309 D HA 0.194 4.850 4.640 0.026 0.000 0.210 309 D C 0.646 176.978 176.300 0.054 0.000 1.094 309 D CA 0.186 54.185 54.000 -0.002 0.000 0.839 309 D CB 0.520 41.315 40.800 -0.010 0.000 0.963 309 D HN 0.654 nan 8.370 nan 0.000 0.506 310 N N -0.670 118.068 118.700 0.064 0.000 3.591 310 N HA -0.035 4.721 4.740 0.026 0.000 0.324 310 N C 0.874 176.475 175.510 0.151 0.000 1.506 310 N CA -0.337 52.814 53.050 0.167 0.000 0.648 310 N CB -0.201 38.472 38.487 0.310 0.000 2.967 310 N HN -0.146 nan 8.380 nan 0.000 0.563 311 H N -0.753 118.338 119.070 0.035 0.000 2.539 311 H HA 0.367 4.939 4.556 0.027 0.000 0.269 311 H C 0.056 175.396 175.328 0.020 0.000 0.980 311 H CA -0.173 55.884 56.048 0.016 0.000 1.152 311 H CB -0.412 29.367 29.762 0.029 0.000 1.407 311 H HN 0.517 nan 8.280 nan 0.000 0.564 312 L N -0.029 120.891 121.223 -0.505 0.000 2.327 312 L HA 0.696 5.051 4.340 0.026 0.000 0.258 312 L C -1.245 175.487 176.870 -0.230 0.000 1.024 312 L CA -1.630 52.949 54.840 -0.434 0.000 0.825 312 L CB 2.253 43.917 42.059 -0.657 0.000 1.386 312 L HN 0.030 nan 8.230 nan 0.000 0.417 313 L N -0.107 121.013 121.223 -0.172 0.000 2.415 313 L HA 0.768 5.124 4.340 0.026 0.000 0.256 313 L C -1.717 175.086 176.870 -0.111 0.000 1.010 313 L CA -0.781 53.986 54.840 -0.122 0.000 0.826 313 L CB 2.055 44.060 42.059 -0.090 0.000 1.405 313 L HN 0.709 nan 8.230 nan 0.000 0.410 314 L N 2.258 123.425 121.223 -0.093 0.000 2.343 314 L HA 0.633 4.989 4.340 0.026 0.000 0.278 314 L C -0.939 175.890 176.870 -0.069 0.000 0.996 314 L CA -0.918 53.871 54.840 -0.085 0.000 0.831 314 L CB 2.097 44.104 42.059 -0.087 0.000 1.232 314 L HN 0.554 nan 8.230 nan 0.000 0.413 315 V N 2.495 122.363 119.914 -0.076 0.000 2.432 315 V HA 0.119 4.255 4.120 0.026 0.000 0.271 315 V C -0.004 176.081 176.094 -0.015 0.000 1.046 315 V CA -0.496 61.772 62.300 -0.054 0.000 0.945 315 V CB 1.472 33.211 31.823 -0.141 0.000 0.992 315 V HN 0.597 nan 8.190 nan 0.000 0.471 316 D N 4.726 125.141 120.400 0.025 0.000 2.339 316 D HA 0.213 4.869 4.640 0.026 0.000 0.241 316 D C 0.573 176.920 176.300 0.079 0.000 1.183 316 D CA -0.103 53.916 54.000 0.031 0.000 0.859 316 D CB 1.194 42.015 40.800 0.035 0.000 1.067 316 D HN 0.452 nan 8.370 nan 0.000 0.484 317 L N 3.713 124.977 121.223 0.068 0.000 2.612 317 L HA 0.195 4.551 4.340 0.026 0.000 0.230 317 L C 2.287 179.205 176.870 0.079 0.000 1.140 317 L CA -0.174 54.728 54.840 0.103 0.000 0.896 317 L CB -0.027 42.082 42.059 0.084 0.000 1.065 317 L HN 0.268 nan 8.230 nan 0.000 0.447 318 R N 0.688 121.223 120.500 0.060 0.000 2.091 318 R HA -0.167 4.189 4.340 0.026 0.000 0.238 318 R C -0.365 175.960 176.300 0.041 0.000 1.136 318 R CA 1.540 57.668 56.100 0.046 0.000 0.959 318 R CB -1.480 28.845 30.300 0.041 0.000 0.856 318 R HN 0.291 nan 8.270 nan 0.000 0.437 319 P HA -0.150 nan 4.420 nan 0.000 0.217 319 P C 0.548 177.854 177.300 0.010 0.000 1.148 319 P CA 1.343 64.456 63.100 0.021 0.000 0.828 319 P CB 0.127 31.837 31.700 0.016 0.000 0.783 320 Q N -1.251 118.567 119.800 0.031 0.000 2.280 320 Q HA 0.116 4.472 4.340 0.026 0.000 0.201 320 Q C 0.183 176.203 176.000 0.033 0.000 0.890 320 Q CA 0.103 55.920 55.803 0.023 0.000 0.947 320 Q CB -0.436 28.337 28.738 0.057 0.000 1.081 320 Q HN 0.092 nan 8.270 nan 0.000 0.502 321 Q N -0.369 119.451 119.800 0.033 0.000 2.457 321 Q HA -0.214 4.142 4.340 0.026 0.000 0.283 321 Q C -0.905 175.117 176.000 0.036 0.000 1.234 321 Q CA 0.804 56.626 55.803 0.030 0.000 0.877 321 Q CB -2.046 26.704 28.738 0.021 0.000 1.250 321 Q HN 0.413 nan 8.270 nan 0.000 0.481 322 L N 0.009 121.261 121.223 0.047 0.000 2.342 322 L HA 0.536 4.892 4.340 0.026 0.000 0.271 322 L C 0.990 177.885 176.870 0.042 0.000 1.008 322 L CA -0.702 54.167 54.840 0.048 0.000 0.818 322 L CB 1.850 43.948 42.059 0.065 0.000 1.296 322 L HN 0.081 nan 8.230 nan 0.000 0.427 323 T N -1.941 112.635 114.554 0.036 0.000 2.918 323 T HA 0.283 4.648 4.350 0.026 0.000 0.283 323 T C 1.197 175.912 174.700 0.026 0.000 1.001 323 T CA -0.116 62.002 62.100 0.030 0.000 1.041 323 T CB 1.688 70.574 68.868 0.031 0.000 1.028 323 T HN 0.704 nan 8.240 nan 0.000 0.511 324 G N 0.249 109.059 108.800 0.016 0.000 2.432 324 G HA2 -0.184 3.792 3.960 0.026 0.000 0.219 324 G HA3 -0.184 3.792 3.960 0.026 0.000 0.219 324 G C 1.341 176.248 174.900 0.010 0.000 1.135 324 G CA 0.819 45.922 45.100 0.005 0.000 0.767 324 G HN 0.860 nan 8.290 nan 0.000 0.550 325 K N -0.068 120.344 120.400 0.020 0.000 2.057 325 K HA -0.100 4.235 4.320 0.026 0.000 0.207 325 K C 2.464 179.079 176.600 0.024 0.000 1.049 325 K CA 1.769 58.072 56.287 0.026 0.000 0.931 325 K CB -0.310 32.213 32.500 0.039 0.000 0.714 325 K HN 0.257 nan 8.250 nan 0.000 0.440 326 T N 0.661 115.230 114.554 0.026 0.000 2.737 326 T HA -0.070 4.296 4.350 0.026 0.000 0.265 326 T C 1.894 176.609 174.700 0.025 0.000 1.038 326 T CA 1.280 63.396 62.100 0.027 0.000 1.144 326 T CB -0.314 68.572 68.868 0.030 0.000 0.866 326 T HN 0.425 nan 8.240 nan 0.000 0.434 327 A N 1.442 124.277 122.820 0.025 0.000 1.908 327 A HA -0.166 4.170 4.320 0.026 0.000 0.218 327 A C 2.209 179.798 177.584 0.008 0.000 1.181 327 A CA 2.006 54.055 52.037 0.020 0.000 0.627 327 A CB -0.652 18.356 19.000 0.013 0.000 0.818 327 A HN 0.649 nan 8.150 nan 0.000 0.445 328 E N -0.031 120.172 120.200 0.005 0.000 2.077 328 E HA -0.260 4.106 4.350 0.026 0.000 0.193 328 E C 2.080 178.687 176.600 0.010 0.000 0.989 328 E CA 1.574 57.976 56.400 0.003 0.000 0.800 328 E CB -0.164 29.538 29.700 0.004 0.000 0.746 328 E HN 0.656 nan 8.360 nan 0.000 0.452 329 K N 0.368 120.777 120.400 0.015 0.000 2.057 329 K HA -0.097 4.239 4.320 0.026 0.000 0.206 329 K C 2.151 178.762 176.600 0.018 0.000 1.050 329 K CA 1.160 57.458 56.287 0.017 0.000 0.935 329 K CB -0.107 32.404 32.500 0.020 0.000 0.715 329 K HN 0.128 nan 8.250 nan 0.000 0.439 330 V N 1.483 121.409 119.914 0.020 0.000 2.427 330 V HA -0.171 3.965 4.120 0.026 0.000 0.248 330 V C 2.080 178.187 176.094 0.021 0.000 1.051 330 V CA 1.375 63.689 62.300 0.023 0.000 1.048 330 V CB -0.166 31.675 31.823 0.029 0.000 0.666 330 V HN 0.335 nan 8.190 nan 0.000 0.456 331 L N 0.030 121.263 121.223 0.016 0.000 2.093 331 L HA -0.159 4.196 4.340 0.026 0.000 0.208 331 L C 2.335 179.213 176.870 0.015 0.000 1.085 331 L CA 2.164 57.012 54.840 0.013 0.000 0.755 331 L CB -0.626 41.433 42.059 0.001 0.000 0.904 331 L HN 0.445 nan 8.230 nan 0.000 0.435 332 D N 0.090 120.499 120.400 0.014 0.000 2.178 332 D HA -0.221 4.435 4.640 0.026 0.000 0.201 332 D C 1.992 178.302 176.300 0.017 0.000 0.980 332 D CA 1.109 55.119 54.000 0.016 0.000 0.842 332 D CB 0.161 40.970 40.800 0.015 0.000 0.948 332 D HN 0.298 nan 8.370 nan 0.000 0.472 333 E N -0.580 119.630 120.200 0.018 0.000 2.204 333 E HA -0.117 4.249 4.350 0.026 0.000 0.195 333 E C 1.864 178.475 176.600 0.019 0.000 0.990 333 E CA 1.106 57.516 56.400 0.018 0.000 0.821 333 E CB 0.193 29.904 29.700 0.018 0.000 0.750 333 E HN 0.417 nan 8.360 nan 0.000 0.477 334 V N -3.591 116.335 119.914 0.021 0.000 3.542 334 V HA 0.465 4.601 4.120 0.026 0.000 0.296 334 V C 0.997 177.105 176.094 0.023 0.000 1.364 334 V CA 0.382 62.695 62.300 0.022 0.000 1.118 334 V CB 0.136 31.974 31.823 0.025 0.000 0.972 334 V HN 0.236 nan 8.190 nan 0.000 0.430 335 G N 0.902 109.715 108.800 0.022 0.000 2.144 335 G HA2 -0.187 3.789 3.960 0.026 0.000 0.218 335 G HA3 -0.187 3.789 3.960 0.026 0.000 0.218 335 G C -0.213 174.703 174.900 0.028 0.000 0.988 335 G CA 0.154 45.268 45.100 0.024 0.000 0.659 335 G HN 0.604 nan 8.290 nan 0.000 0.522 336 I N 1.988 122.573 120.570 0.025 0.000 2.355 336 I HA 0.360 4.546 4.170 0.026 0.000 0.288 336 I C 0.036 176.162 176.117 0.015 0.000 0.999 336 I CA -0.622 60.692 61.300 0.024 0.000 1.163 336 I CB 1.872 39.886 38.000 0.022 0.000 1.316 336 I HN 0.009 nan 8.210 nan 0.000 0.454 337 T N 6.488 121.050 114.554 0.015 0.000 2.733 337 T HA 0.500 4.865 4.350 0.026 0.000 0.294 337 T C 0.064 174.764 174.700 0.000 0.000 0.956 337 T CA -0.514 61.592 62.100 0.010 0.000 0.987 337 T CB 1.089 69.966 68.868 0.015 0.000 0.920 337 T HN 0.457 nan 8.240 nan 0.000 0.470 338 V N 1.567 121.478 119.914 -0.005 0.000 3.119 338 V HA 0.749 4.884 4.120 0.026 0.000 0.311 338 V C -1.041 175.048 176.094 -0.008 0.000 1.259 338 V CA -1.418 60.874 62.300 -0.014 0.000 1.067 338 V CB 2.135 33.940 31.823 -0.031 0.000 1.123 338 V HN 0.717 nan 8.190 nan 0.000 0.463 339 N N 0.548 119.241 118.700 -0.012 0.000 2.314 339 N HA 0.516 5.271 4.740 0.026 0.000 0.304 339 N C -1.112 174.386 175.510 -0.020 0.000 1.073 339 N CA -0.996 52.048 53.050 -0.009 0.000 0.822 339 N CB 1.882 40.366 38.487 -0.005 0.000 1.280 339 N HN 0.888 nan 8.380 nan 0.000 0.489 340 K N 0.418 120.808 120.400 -0.017 0.000 2.258 340 K HA 0.296 4.632 4.320 0.026 0.000 0.264 340 K C -0.827 175.750 176.600 -0.038 0.000 1.007 340 K CA -0.341 55.933 56.287 -0.023 0.000 0.941 340 K CB 0.586 33.078 32.500 -0.013 0.000 0.966 340 K HN 0.533 nan 8.250 nan 0.000 0.480 341 N N 0.212 118.884 118.700 -0.045 0.000 2.521 341 N HA 0.052 4.808 4.740 0.026 0.000 0.269 341 N C -1.619 173.855 175.510 -0.060 0.000 1.079 341 N CA -0.504 52.511 53.050 -0.058 0.000 0.980 341 N CB 1.787 40.241 38.487 -0.055 0.000 1.667 341 N HN 0.831 nan 8.380 nan 0.000 0.498 342 T N 1.066 115.577 114.554 -0.071 0.000 2.903 342 T HA 0.325 4.690 4.350 0.026 0.000 0.314 342 T C 0.681 175.341 174.700 -0.066 0.000 1.078 342 T CA -0.348 61.714 62.100 -0.063 0.000 1.114 342 T CB 0.006 68.833 68.868 -0.070 0.000 0.987 342 T HN 0.422 nan 8.240 nan 0.000 0.548 343 I N -0.838 119.690 120.570 -0.070 0.000 2.707 343 I HA 0.660 4.845 4.170 0.026 0.000 0.309 343 I C -2.802 173.232 176.117 -0.137 0.000 1.001 343 I CA -3.717 57.516 61.300 -0.112 0.000 1.129 343 I CB 1.412 39.342 38.000 -0.116 0.000 1.308 343 I HN 0.348 nan 8.210 nan 0.000 0.466 344 P HA -0.009 nan 4.420 nan 0.000 0.265 344 P C -1.065 176.114 177.300 -0.201 0.000 1.187 344 P CA 0.679 63.520 63.100 -0.432 0.000 0.766 344 P CB -0.160 31.247 31.700 -0.489 0.000 0.820 345 Y N -1.417 118.827 120.300 -0.094 0.000 3.978 345 Y HA -0.280 4.286 4.550 0.027 0.000 0.219 345 Y C 0.886 176.791 175.900 0.008 0.000 1.153 345 Y CA 0.549 58.656 58.100 0.011 0.000 1.718 345 Y CB -2.307 36.159 38.460 0.009 0.000 1.541 345 Y HN 0.384 nan 8.280 nan 0.000 0.640 346 D N 1.600 122.031 120.400 0.053 0.000 2.458 346 D HA 0.026 4.682 4.640 0.026 0.000 0.243 346 D C -0.867 175.465 176.300 0.054 0.000 1.146 346 D CA -1.035 52.989 54.000 0.039 0.000 0.877 346 D CB 1.156 41.955 40.800 -0.001 0.000 1.176 346 D HN 0.126 nan 8.370 nan 0.000 0.461 347 P HA 0.026 nan 4.420 nan 0.000 0.231 347 P C -0.006 177.319 177.300 0.042 0.000 1.168 347 P CA 0.515 63.646 63.100 0.051 0.000 0.779 347 P CB 0.563 32.292 31.700 0.049 0.000 0.844 348 E N 0.414 120.635 120.200 0.035 0.000 2.250 348 E HA 0.256 4.622 4.350 0.026 0.000 0.269 348 E C 0.449 177.071 176.600 0.036 0.000 1.018 348 E CA -0.369 56.053 56.400 0.037 0.000 0.873 348 E CB 1.297 31.017 29.700 0.033 0.000 1.134 348 E HN 0.064 nan 8.360 nan 0.000 0.403 349 S N 1.054 116.788 115.700 0.058 0.000 2.608 349 S HA 0.134 4.619 4.470 0.026 0.000 0.261 349 S C -1.787 172.836 174.600 0.038 0.000 1.314 349 S CA -0.979 57.265 58.200 0.075 0.000 0.992 349 S CB 0.713 64.002 63.200 0.148 0.000 0.935 349 S HN 0.164 nan 8.310 nan 0.000 0.564 350 P HA 0.002 nan 4.420 nan 0.000 0.221 350 P C 0.544 177.648 177.300 -0.326 0.000 1.145 350 P CA 1.124 64.085 63.100 -0.233 0.000 0.795 350 P CB -0.188 31.258 31.700 -0.423 0.000 0.775 351 F N -2.136 117.804 119.950 -0.016 0.000 2.789 351 F HA 0.029 4.571 4.527 0.026 0.000 0.300 351 F C 1.941 177.737 175.800 -0.007 0.000 1.132 351 F CA 0.363 58.356 58.000 -0.012 0.000 1.404 351 F CB -0.269 38.725 39.000 -0.011 0.000 1.114 351 F HN -0.246 nan 8.300 nan 0.000 0.584 352 V N -1.951 118.039 119.914 0.126 0.000 3.001 352 V HA 0.155 4.291 4.120 0.026 0.000 0.228 352 V C 0.618 176.733 176.094 0.035 0.000 1.204 352 V CA 0.855 63.202 62.300 0.079 0.000 1.247 352 V CB -0.048 31.821 31.823 0.077 0.000 1.093 352 V HN 0.365 nan 8.190 nan 0.000 0.504 353 T N -0.721 113.845 114.554 0.019 0.000 0.541 353 T HA -0.223 4.143 4.350 0.026 0.000 0.774 353 T C 0.139 174.843 174.700 0.007 0.000 0.992 353 T CA 0.370 62.469 62.100 -0.002 0.000 4.077 353 T CB -1.461 67.392 68.868 -0.025 0.000 2.303 353 T HN 0.376 nan 8.240 nan 0.000 0.398 354 S N 1.061 116.761 115.700 0.000 0.000 2.602 354 S HA 0.600 5.086 4.470 0.026 0.000 0.240 354 S C 0.741 175.342 174.600 0.000 0.000 0.992 354 S CA -0.051 58.154 58.200 0.009 0.000 0.971 354 S CB 0.676 63.884 63.200 0.014 0.000 0.855 354 S HN 1.267 nan 8.310 nan 0.000 0.481 355 G N 1.544 110.335 108.800 -0.015 0.000 2.695 355 G HA2 0.700 4.676 3.960 0.026 0.000 0.290 355 G HA3 0.700 4.676 3.960 0.026 0.000 0.290 355 G C -1.369 173.510 174.900 -0.036 0.000 1.410 355 G CA -0.887 44.197 45.100 -0.027 0.000 0.844 355 G HN 0.296 nan 8.290 nan 0.000 0.478 356 I N -1.662 118.877 120.570 -0.051 0.000 2.509 356 I HA 0.709 4.895 4.170 0.026 0.000 0.293 356 I C -0.255 175.820 176.117 -0.069 0.000 1.020 356 I CA -1.150 60.115 61.300 -0.058 0.000 1.088 356 I CB 2.385 40.344 38.000 -0.069 0.000 1.267 356 I HN 0.426 nan 8.210 nan 0.000 0.430 357 R N 6.032 126.497 120.500 -0.059 0.000 2.297 357 R HA 0.739 5.095 4.340 0.026 0.000 0.308 357 R C -1.473 174.790 176.300 -0.061 0.000 1.029 357 R CA -0.462 55.599 56.100 -0.065 0.000 0.929 357 R CB 1.192 31.459 30.300 -0.054 0.000 1.046 357 R HN 0.804 nan 8.270 nan 0.000 0.461 358 I N 2.535 123.059 120.570 -0.076 0.000 2.647 358 I HA 0.478 4.664 4.170 0.026 0.000 0.295 358 I C -0.006 176.068 176.117 -0.072 0.000 1.078 358 I CA -0.816 60.445 61.300 -0.065 0.000 1.048 358 I CB 2.501 40.454 38.000 -0.078 0.000 1.239 358 I HN 0.784 nan 8.210 nan 0.000 0.421 359 G N 1.088 109.867 108.800 -0.035 0.000 2.619 359 G HA2 0.485 4.461 3.960 0.026 0.000 0.296 359 G HA3 0.485 4.461 3.960 0.026 0.000 0.296 359 G C 0.064 174.975 174.900 0.017 0.000 1.334 359 G CA -0.277 44.812 45.100 -0.020 0.000 0.934 359 G HN 0.587 nan 8.290 nan 0.000 0.476 360 T N -2.031 112.548 114.554 0.041 0.000 3.069 360 T HA 0.372 4.738 4.350 0.026 0.000 0.252 360 T C 2.091 176.818 174.700 0.045 0.000 1.053 360 T CA 1.155 63.278 62.100 0.037 0.000 0.964 360 T CB 0.658 69.546 68.868 0.034 0.000 1.005 360 T HN 0.723 nan 8.240 nan 0.000 0.532 361 A N 1.822 124.686 122.820 0.073 0.000 1.908 361 A HA 0.267 4.602 4.320 0.026 0.000 0.218 361 A C 2.708 180.348 177.584 0.093 0.000 1.181 361 A CA 1.739 53.831 52.037 0.092 0.000 0.627 361 A CB -1.332 17.728 19.000 0.099 0.000 0.818 361 A HN 0.729 nan 8.150 nan 0.000 0.445 362 A N -0.090 122.698 122.820 -0.053 0.000 1.855 362 A HA 0.004 4.340 4.320 0.026 0.000 0.215 362 A C 2.323 179.915 177.584 0.012 0.000 1.191 362 A CA 2.256 54.167 52.037 -0.211 0.000 0.613 362 A CB -1.313 17.396 19.000 -0.486 0.000 0.829 362 A HN 1.139 nan 8.150 nan 0.000 0.442 363 V N -2.483 117.396 119.914 -0.059 0.000 2.594 363 V HA -0.161 3.975 4.120 0.026 0.000 0.253 363 V C 2.133 178.186 176.094 -0.069 0.000 1.069 363 V CA 2.596 64.749 62.300 -0.245 0.000 1.082 363 V CB -1.826 29.782 31.823 -0.357 0.000 0.680 363 V HN 0.423 nan 8.190 nan 0.000 0.469 364 T N 0.504 115.115 114.554 0.095 0.000 2.777 364 T HA -0.141 4.225 4.350 0.026 0.000 0.266 364 T C 1.965 176.846 174.700 0.301 0.000 1.040 364 T CA 2.168 64.388 62.100 0.198 0.000 1.141 364 T CB -0.615 68.338 68.868 0.142 0.000 0.868 364 T HN 0.627 nan 8.240 nan 0.000 0.444 365 T N 2.317 117.077 114.554 0.344 0.000 2.699 365 T HA -0.171 4.194 4.350 0.026 0.000 0.268 365 T C 1.924 176.711 174.700 0.144 0.000 1.036 365 T CA 1.475 63.678 62.100 0.171 0.000 1.147 365 T CB -0.273 68.681 68.868 0.144 0.000 0.862 365 T HN 0.558 nan 8.240 nan 0.000 0.446 366 R N 0.996 121.586 120.500 0.151 0.000 2.323 366 R HA 0.216 4.571 4.340 0.026 0.000 0.198 366 R C 1.539 177.916 176.300 0.128 0.000 0.988 366 R CA 0.946 57.084 56.100 0.063 0.000 1.041 366 R CB -0.204 30.059 30.300 -0.063 0.000 0.926 366 R HN 0.408 nan 8.270 nan 0.000 0.476 367 G N 0.014 108.923 108.800 0.181 0.000 2.179 367 G HA2 -0.245 3.731 3.960 0.026 0.000 0.220 367 G HA3 -0.245 3.731 3.960 0.026 0.000 0.220 367 G C 0.052 175.161 174.900 0.349 0.000 0.990 367 G CA -0.277 44.960 45.100 0.228 0.000 0.646 367 G HN 0.299 nan 8.290 nan 0.000 0.517 368 F N 1.207 121.205 119.950 0.080 0.000 2.518 368 F HA 0.448 4.992 4.527 0.029 0.000 0.359 368 F C 1.498 177.329 175.800 0.052 0.000 1.118 368 F CA 0.044 58.079 58.000 0.058 0.000 1.287 368 F CB 1.011 40.045 39.000 0.057 0.000 1.132 368 F HN 0.218 nan 8.300 nan 0.000 0.587 369 G N 1.884 110.791 108.800 0.178 0.000 3.107 369 G HA2 0.418 4.393 3.960 0.026 0.000 0.232 369 G HA3 0.418 4.393 3.960 0.026 0.000 0.232 369 G C 0.527 175.466 174.900 0.066 0.000 1.339 369 G CA -0.831 44.329 45.100 0.100 0.000 1.033 369 G HN 0.598 nan 8.290 nan 0.000 0.567 370 L N -0.051 121.195 121.223 0.038 0.000 2.083 370 L HA -0.051 4.305 4.340 0.026 0.000 0.209 370 L C 2.697 179.572 176.870 0.009 0.000 1.083 370 L CA 1.055 55.910 54.840 0.026 0.000 0.752 370 L CB -0.272 41.798 42.059 0.018 0.000 0.899 370 L HN 0.378 nan 8.230 nan 0.000 0.433 371 E N 0.302 120.496 120.200 -0.010 0.000 2.107 371 E HA -0.177 4.189 4.350 0.026 0.000 0.191 371 E C 2.090 178.653 176.600 -0.062 0.000 0.982 371 E CA 0.949 57.330 56.400 -0.032 0.000 0.809 371 E CB -0.096 29.578 29.700 -0.044 0.000 0.756 371 E HN 0.474 nan 8.360 nan 0.000 0.459 372 E N 0.295 120.436 120.200 -0.098 0.000 2.106 372 E HA -0.083 4.283 4.350 0.026 0.000 0.192 372 E C 1.937 178.522 176.600 -0.024 0.000 0.984 372 E CA 0.723 57.014 56.400 -0.182 0.000 0.806 372 E CB -0.167 29.260 29.700 -0.456 0.000 0.750 372 E HN 0.122 nan 8.360 nan 0.000 0.458 373 M N 0.827 120.451 119.600 0.039 0.000 2.086 373 M HA -0.142 4.354 4.480 0.026 0.000 0.261 373 M C 1.359 177.680 176.300 0.036 0.000 1.067 373 M CA 1.417 56.755 55.300 0.062 0.000 1.116 373 M CB -0.963 31.672 32.600 0.058 0.000 1.348 373 M HN 0.040 nan 8.290 nan 0.000 0.407 374 D N 0.112 120.522 120.400 0.018 0.000 2.123 374 D HA -0.186 4.470 4.640 0.026 0.000 0.196 374 D C 2.018 178.327 176.300 0.015 0.000 0.992 374 D CA 1.394 55.403 54.000 0.016 0.000 0.833 374 D CB -0.210 40.593 40.800 0.006 0.000 0.954 374 D HN 0.364 nan 8.370 nan 0.000 0.455 375 E N 0.612 120.810 120.200 -0.004 0.000 2.047 375 E HA -0.079 4.287 4.350 0.026 0.000 0.191 375 E C 2.165 178.774 176.600 0.016 0.000 0.987 375 E CA 0.678 57.074 56.400 -0.007 0.000 0.799 375 E CB -0.401 29.272 29.700 -0.045 0.000 0.752 375 E HN 0.284 nan 8.360 nan 0.000 0.449 376 I N 0.509 121.097 120.570 0.030 0.000 2.208 376 I HA -0.291 3.895 4.170 0.026 0.000 0.245 376 I C 2.376 178.518 176.117 0.042 0.000 1.097 376 I CA 1.188 62.520 61.300 0.054 0.000 1.363 376 I CB -0.427 37.628 38.000 0.093 0.000 1.051 376 I HN 0.203 nan 8.210 nan 0.000 0.413 377 A N 0.642 123.487 122.820 0.041 0.000 1.933 377 A HA -0.163 4.173 4.320 0.026 0.000 0.218 377 A C 2.529 180.168 177.584 0.091 0.000 1.175 377 A CA 1.848 53.917 52.037 0.053 0.000 0.628 377 A CB -0.801 18.236 19.000 0.062 0.000 0.814 377 A HN 0.442 nan 8.150 nan 0.000 0.444 378 A N -0.093 122.769 122.820 0.069 0.000 1.930 378 A HA -0.047 4.289 4.320 0.026 0.000 0.217 378 A C 2.093 179.720 177.584 0.073 0.000 1.175 378 A CA 1.438 53.518 52.037 0.070 0.000 0.627 378 A CB -0.578 18.447 19.000 0.042 0.000 0.815 378 A HN 0.505 nan 8.150 nan 0.000 0.443 379 I N -0.306 120.298 120.570 0.057 0.000 2.179 379 I HA -0.257 3.929 4.170 0.026 0.000 0.242 379 I C 2.268 178.426 176.117 0.069 0.000 1.088 379 I CA 1.316 62.647 61.300 0.053 0.000 1.357 379 I CB -0.336 37.689 38.000 0.041 0.000 1.051 379 I HN 0.289 nan 8.210 nan 0.000 0.409 380 I N 0.738 121.348 120.570 0.066 0.000 2.286 380 I HA -0.219 3.967 4.170 0.026 0.000 0.248 380 I C 2.660 178.902 176.117 0.207 0.000 1.115 380 I CA 1.576 62.911 61.300 0.058 0.000 1.392 380 I CB -0.878 37.081 38.000 -0.069 0.000 1.065 380 I HN 0.288 nan 8.210 nan 0.000 0.418 381 G N 1.180 110.158 108.800 0.295 0.000 2.421 381 G HA2 -0.273 3.702 3.960 0.026 0.000 0.216 381 G HA3 -0.273 3.702 3.960 0.026 0.000 0.216 381 G C 1.664 176.660 174.900 0.160 0.000 1.171 381 G CA 0.737 46.036 45.100 0.333 0.000 0.775 381 G HN 0.300 nan 8.290 nan 0.000 0.543 382 L N 0.764 122.051 121.223 0.107 0.000 2.012 382 L HA -0.050 4.306 4.340 0.026 0.000 0.210 382 L C 2.832 179.743 176.870 0.069 0.000 1.073 382 L CA 1.671 56.550 54.840 0.066 0.000 0.748 382 L CB -0.508 41.582 42.059 0.051 0.000 0.891 382 L HN 0.087 nan 8.230 nan 0.000 0.431 383 V N -0.265 119.699 119.914 0.083 0.000 2.255 383 V HA -0.264 3.872 4.120 0.026 0.000 0.243 383 V C 2.503 178.652 176.094 0.091 0.000 1.038 383 V CA 2.027 64.371 62.300 0.073 0.000 1.008 383 V CB -0.585 31.275 31.823 0.062 0.000 0.645 383 V HN 0.437 nan 8.190 nan 0.000 0.449 384 L N -0.426 120.886 121.223 0.148 0.000 2.275 384 L HA -0.112 4.244 4.340 0.026 0.000 0.215 384 L C 2.290 179.238 176.870 0.130 0.000 1.119 384 L CA 1.365 56.311 54.840 0.177 0.000 0.790 384 L CB -0.540 41.708 42.059 0.315 0.000 0.919 384 L HN 0.348 nan 8.230 nan 0.000 0.443 385 K N 0.136 120.591 120.400 0.091 0.000 2.426 385 K HA 0.045 4.381 4.320 0.026 0.000 0.193 385 K C 0.030 176.642 176.600 0.019 0.000 1.028 385 K CA 0.329 56.627 56.287 0.017 0.000 1.047 385 K CB 0.149 32.626 32.500 -0.038 0.000 0.821 385 K HN 0.316 nan 8.250 nan 0.000 0.513 386 N N 0.132 118.852 118.700 0.033 0.000 2.642 386 N HA 0.058 4.813 4.740 0.026 0.000 0.308 386 N C 0.401 175.928 175.510 0.029 0.000 1.914 386 N CA -0.115 52.950 53.050 0.024 0.000 0.893 386 N CB 1.341 39.841 38.487 0.022 0.000 1.322 386 N HN -0.210 nan 8.380 nan 0.000 0.490 387 V N -0.119 119.814 119.914 0.032 0.000 2.324 387 V HA -0.186 3.950 4.120 0.026 0.000 0.250 387 V C 2.148 178.256 176.094 0.025 0.000 1.060 387 V CA 2.350 64.669 62.300 0.032 0.000 1.042 387 V CB -0.438 31.406 31.823 0.035 0.000 0.650 387 V HN 0.644 nan 8.190 nan 0.000 0.450 388 G N -1.332 107.480 108.800 0.020 0.000 3.026 388 G HA2 -0.009 3.967 3.960 0.026 0.000 0.208 388 G HA3 -0.009 3.967 3.960 0.026 0.000 0.208 388 G C 0.672 175.581 174.900 0.015 0.000 1.169 388 G CA 0.608 45.718 45.100 0.016 0.000 0.788 388 G HN 0.437 nan 8.290 nan 0.000 0.533 389 S N 0.340 116.049 115.700 0.016 0.000 2.410 389 S HA 0.279 4.765 4.470 0.026 0.000 0.304 389 S C 1.207 175.816 174.600 0.015 0.000 1.095 389 S CA -0.577 57.631 58.200 0.014 0.000 1.089 389 S CB 0.820 64.029 63.200 0.014 0.000 0.968 389 S HN 0.214 nan 8.310 nan 0.000 0.480 390 E N 3.626 123.834 120.200 0.013 0.000 2.204 390 E HA -0.154 4.212 4.350 0.026 0.000 0.194 390 E C 2.033 178.641 176.600 0.013 0.000 0.989 390 E CA 1.040 57.448 56.400 0.013 0.000 0.824 390 E CB -0.017 29.690 29.700 0.012 0.000 0.756 390 E HN 0.903 nan 8.360 nan 0.000 0.477 391 Q N 0.166 119.974 119.800 0.012 0.000 2.119 391 Q HA 0.023 4.379 4.340 0.026 0.000 0.201 391 Q C 2.159 178.168 176.000 0.014 0.000 0.972 391 Q CA 1.328 57.138 55.803 0.012 0.000 0.847 391 Q CB -0.364 28.379 28.738 0.010 0.000 0.903 391 Q HN 0.139 nan 8.270 nan 0.000 0.433 392 A N 2.021 124.851 122.820 0.016 0.000 1.902 392 A HA -0.105 4.231 4.320 0.026 0.000 0.217 392 A C 2.244 179.842 177.584 0.022 0.000 1.181 392 A CA 1.121 53.169 52.037 0.020 0.000 0.623 392 A CB -0.717 18.297 19.000 0.023 0.000 0.818 392 A HN 0.324 nan 8.150 nan 0.000 0.443 393 L N -0.968 120.268 121.223 0.021 0.000 2.083 393 L HA -0.185 4.170 4.340 0.026 0.000 0.209 393 L C 2.678 179.559 176.870 0.019 0.000 1.083 393 L CA 1.726 56.579 54.840 0.022 0.000 0.752 393 L CB -0.407 41.664 42.059 0.020 0.000 0.899 393 L HN 0.475 nan 8.230 nan 0.000 0.433 394 E N 0.532 120.742 120.200 0.016 0.000 2.107 394 E HA -0.252 4.114 4.350 0.026 0.000 0.191 394 E C 2.001 178.610 176.600 0.015 0.000 0.982 394 E CA 1.352 57.761 56.400 0.015 0.000 0.809 394 E CB 0.001 29.708 29.700 0.012 0.000 0.756 394 E HN 0.404 nan 8.360 nan 0.000 0.459 395 E N -0.301 119.908 120.200 0.015 0.000 2.051 395 E HA -0.207 4.158 4.350 0.026 0.000 0.192 395 E C 1.951 178.561 176.600 0.017 0.000 0.991 395 E CA 1.111 57.520 56.400 0.014 0.000 0.799 395 E CB -0.257 29.451 29.700 0.014 0.000 0.748 395 E HN 0.309 nan 8.360 nan 0.000 0.449 396 A N 1.385 124.217 122.820 0.021 0.000 1.908 396 A HA -0.211 4.125 4.320 0.026 0.000 0.218 396 A C 2.211 179.808 177.584 0.022 0.000 1.181 396 A CA 1.674 53.725 52.037 0.024 0.000 0.627 396 A CB -0.564 18.453 19.000 0.029 0.000 0.818 396 A HN 0.206 nan 8.150 nan 0.000 0.445 397 R N -0.778 119.734 120.500 0.021 0.000 2.091 397 R HA -0.164 4.192 4.340 0.026 0.000 0.238 397 R C 2.495 178.805 176.300 0.018 0.000 1.136 397 R CA 1.821 57.933 56.100 0.020 0.000 0.959 397 R CB -0.284 30.026 30.300 0.018 0.000 0.856 397 R HN 0.711 nan 8.270 nan 0.000 0.437 398 Q N -0.331 119.478 119.800 0.015 0.000 2.119 398 Q HA -0.118 4.238 4.340 0.026 0.000 0.201 398 Q C 1.997 178.004 176.000 0.010 0.000 0.972 398 Q CA 1.237 57.047 55.803 0.012 0.000 0.847 398 Q CB 0.068 28.812 28.738 0.010 0.000 0.903 398 Q HN 0.295 nan 8.270 nan 0.000 0.433 399 R N -0.306 120.200 120.500 0.011 0.000 2.153 399 R HA -0.030 4.325 4.340 0.026 0.000 0.218 399 R C 2.209 178.515 176.300 0.011 0.000 1.072 399 R CA 0.665 56.769 56.100 0.006 0.000 0.990 399 R CB -0.090 30.214 30.300 0.007 0.000 0.889 399 R HN 0.047 nan 8.270 nan 0.000 0.452 400 V N 1.086 121.013 119.914 0.022 0.000 2.307 400 V HA -0.216 3.919 4.120 0.026 0.000 0.245 400 V C 2.377 178.489 176.094 0.031 0.000 1.045 400 V CA 2.055 64.376 62.300 0.036 0.000 1.024 400 V CB -0.573 31.273 31.823 0.038 0.000 0.651 400 V HN 0.398 nan 8.190 nan 0.000 0.449 401 A N -0.266 122.566 122.820 0.020 0.000 2.015 401 A HA -0.027 4.309 4.320 0.026 0.000 0.219 401 A C 2.359 179.950 177.584 0.012 0.000 1.163 401 A CA 1.789 53.836 52.037 0.016 0.000 0.646 401 A CB -0.563 18.447 19.000 0.017 0.000 0.806 401 A HN 0.556 nan 8.150 nan 0.000 0.448 402 A N -0.275 122.547 122.820 0.004 0.000 1.930 402 A HA 0.047 4.383 4.320 0.026 0.000 0.217 402 A C 2.126 179.695 177.584 -0.025 0.000 1.175 402 A CA 1.314 53.346 52.037 -0.009 0.000 0.627 402 A CB -0.475 18.516 19.000 -0.016 0.000 0.815 402 A HN 0.455 nan 8.150 nan 0.000 0.443 403 L N -0.190 121.015 121.223 -0.030 0.000 2.027 403 L HA -0.127 4.229 4.340 0.026 0.000 0.206 403 L C 2.791 179.690 176.870 0.048 0.000 1.074 403 L CA 1.790 56.587 54.840 -0.071 0.000 0.745 403 L CB -0.621 41.400 42.059 -0.062 0.000 0.898 403 L HN 0.605 nan 8.230 nan 0.000 0.433 404 T N -3.695 110.904 114.554 0.074 0.000 3.148 404 T HA 0.029 4.394 4.350 0.026 0.000 0.253 404 T C 0.505 175.172 174.700 -0.056 0.000 1.134 404 T CA 0.210 62.311 62.100 0.001 0.000 1.051 404 T CB -0.300 68.506 68.868 -0.104 0.000 0.959 404 T HN 0.516 nan 8.240 nan 0.000 0.525 405 D N 0.000 120.417 120.400 0.028 0.000 6.856 405 D HA 0.000 4.656 4.640 0.026 0.000 0.175 405 D CA 0.000 54.051 54.000 0.084 0.000 0.868 405 D CB 0.000 40.884 40.800 0.140 0.000 0.688 405 D HN 0.000 nan 8.370 nan 0.000 0.683