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 2vgs_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKYLPQQDPQ VFAAIEQERK RQHAKIELIA SENFVSRAVM EAQGSVLTNK DATA SEQUENCE YAQGYPGRRY YGGCEYVDIV EELARERAKQ LFGAEHANVQ PHSGAQANMA DATA SEQUENCE VYFTVLEHGD TVLGMNLSHG GHLTHGSPVN FSGVQYNFVA YGVDPETHVI DATA SEQUENCE DYDDVREKAR LHRPKLIVAA ASAYPRIIDF AKFREIADEV GAYLMVDMAH DATA SEQUENCE IAGLVAAGLH PNPVPYAHFV TTTTHKTLRG PRGGMILCQE QFAKQIDKAI DATA SEQUENCE FPGIQGGPLM HVIAAKAVAF GEALQDDFKA YAKRVVDNAK RLASALQNEG DATA SEQUENCE FTLVSGGTDN HLLLVDLRPQ QLTGKTAEKV LDEVGITVNK NTIPYDPESP DATA SEQUENCE FVTSGIRIGT AAVTTRGFGL EEMDEIAAII GLVLKNVGSE QALEEARQRV DATA SEQUENCE AALTDG 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 0.000 176.236 176.300 -0.107 0.000 1.140 1 M CA 0.000 55.311 55.300 0.019 0.000 0.988 1 M CB 0.000 32.659 32.600 0.098 0.000 1.302 2 K N 0.570 120.888 120.400 -0.136 0.000 2.362 2 K HA 0.252 4.588 4.320 0.028 0.000 0.203 2 K C 0.627 176.956 176.600 -0.452 0.000 1.198 2 K CA 0.669 56.749 56.287 -0.345 0.000 0.908 2 K CB 0.477 32.692 32.500 -0.474 0.000 1.236 2 K HN 0.646 nan 8.250 nan 0.000 0.487 3 Y N 0.284 120.519 120.300 -0.108 0.000 2.436 3 Y HA 0.074 4.629 4.550 0.009 0.000 0.288 3 Y C 1.815 177.647 175.900 -0.113 0.000 1.112 3 Y CA 0.063 58.105 58.100 -0.097 0.000 1.220 3 Y CB 0.040 38.462 38.460 -0.063 0.000 1.073 3 Y HN 0.023 nan 8.280 nan 0.000 0.552 4 L N 1.537 122.776 121.223 0.027 0.000 2.012 4 L HA -0.085 4.271 4.340 0.028 0.000 0.210 4 L C -0.886 175.893 176.870 -0.151 0.000 1.073 4 L CA 2.020 56.853 54.840 -0.011 0.000 0.748 4 L CB -1.582 40.518 42.059 0.069 0.000 0.891 4 L HN -0.002 nan 8.230 nan 0.000 0.431 5 P HA -0.190 nan 4.420 nan 0.000 0.218 5 P C 1.408 178.537 177.300 -0.285 0.000 1.148 5 P CA 1.238 63.898 63.100 -0.733 0.000 0.822 5 P CB 0.094 31.108 31.700 -1.144 0.000 0.784 6 Q N -0.511 119.168 119.800 -0.202 0.000 2.123 6 Q HA -0.129 4.227 4.340 0.028 0.000 0.196 6 Q C 2.288 178.264 176.000 -0.040 0.000 0.958 6 Q CA 1.392 57.134 55.803 -0.102 0.000 0.841 6 Q CB -0.851 27.830 28.738 -0.095 0.000 0.915 6 Q HN 0.019 nan 8.270 nan 0.000 0.455 7 Q N 0.302 120.092 119.800 -0.017 0.000 2.079 7 Q HA -0.066 4.291 4.340 0.028 0.000 0.200 7 Q C -0.356 175.653 176.000 0.015 0.000 0.974 7 Q CA 1.623 57.432 55.803 0.011 0.000 0.840 7 Q CB 0.220 28.976 28.738 0.029 0.000 0.898 7 Q HN 0.169 nan 8.270 nan 0.000 0.430 8 D N -1.343 119.071 120.400 0.024 0.000 2.517 8 D HA 0.214 4.871 4.640 0.028 0.000 0.263 8 D C -2.242 174.111 176.300 0.089 0.000 1.233 8 D CA -1.760 52.270 54.000 0.050 0.000 0.849 8 D CB 1.278 42.112 40.800 0.056 0.000 1.261 8 D HN -0.025 nan 8.370 nan 0.000 0.516 9 P HA -0.162 nan 4.420 nan 0.000 0.216 9 P C 1.399 178.781 177.300 0.137 0.000 1.153 9 P CA 1.303 64.476 63.100 0.122 0.000 0.858 9 P CB 0.560 32.303 31.700 0.072 0.000 0.789 10 Q N -0.807 119.044 119.800 0.084 0.000 2.020 10 Q HA -0.115 4.242 4.340 0.028 0.000 0.202 10 Q C 2.140 178.177 176.000 0.061 0.000 0.982 10 Q CA 1.471 57.310 55.803 0.059 0.000 0.838 10 Q CB -0.870 27.891 28.738 0.038 0.000 0.899 10 Q HN 0.090 nan 8.270 nan 0.000 0.423 11 V N 0.502 120.461 119.914 0.076 0.000 2.343 11 V HA -0.236 3.901 4.120 0.028 0.000 0.247 11 V C 1.930 178.083 176.094 0.098 0.000 1.051 11 V CA 1.673 64.015 62.300 0.070 0.000 1.036 11 V CB -0.609 31.255 31.823 0.069 0.000 0.654 11 V HN 0.316 nan 8.190 nan 0.000 0.451 12 F N 1.688 121.640 119.950 0.003 0.000 2.126 12 F HA -0.174 4.359 4.527 0.010 0.000 0.299 12 F C 2.291 178.091 175.800 0.001 0.000 1.096 12 F CA 1.372 59.373 58.000 0.002 0.000 1.255 12 F CB -0.653 38.347 39.000 0.000 0.000 0.997 12 F HN 0.077 nan 8.300 nan 0.000 0.479 13 A N 0.352 123.136 122.820 -0.060 0.000 1.908 13 A HA -0.093 4.243 4.320 0.028 0.000 0.218 13 A C 2.430 179.913 177.584 -0.169 0.000 1.181 13 A CA 2.032 53.979 52.037 -0.150 0.000 0.627 13 A CB -1.587 17.402 19.000 -0.018 0.000 0.818 13 A HN 0.513 nan 8.150 nan 0.000 0.445 14 A N -0.269 122.492 122.820 -0.097 0.000 1.898 14 A HA -0.014 4.323 4.320 0.028 0.000 0.216 14 A C 2.117 179.641 177.584 -0.101 0.000 1.181 14 A CA 1.367 53.358 52.037 -0.075 0.000 0.620 14 A CB -0.562 18.418 19.000 -0.033 0.000 0.819 14 A HN 0.490 nan 8.150 nan 0.000 0.442 15 I N -0.317 120.177 120.570 -0.127 0.000 2.163 15 I HA -0.234 3.953 4.170 0.028 0.000 0.243 15 I C 2.485 178.486 176.117 -0.194 0.000 1.085 15 I CA 1.320 62.544 61.300 -0.128 0.000 1.347 15 I CB -0.333 37.613 38.000 -0.090 0.000 1.044 15 I HN 0.305 nan 8.210 nan 0.000 0.408 16 E N 0.606 120.588 120.200 -0.363 0.000 2.110 16 E HA -0.248 4.119 4.350 0.028 0.000 0.193 16 E C 2.160 178.646 176.600 -0.190 0.000 0.988 16 E CA 1.231 57.415 56.400 -0.359 0.000 0.804 16 E CB -0.269 29.077 29.700 -0.590 0.000 0.745 16 E HN 0.596 nan 8.360 nan 0.000 0.458 17 Q N 0.318 120.027 119.800 -0.153 0.000 2.061 17 Q HA -0.224 4.133 4.340 0.028 0.000 0.204 17 Q C 2.172 178.141 176.000 -0.052 0.000 0.984 17 Q CA 1.739 57.493 55.803 -0.082 0.000 0.846 17 Q CB -0.145 28.555 28.738 -0.063 0.000 0.902 17 Q HN 0.106 nan 8.270 nan 0.000 0.421 18 E N 1.052 121.221 120.200 -0.052 0.000 2.077 18 E HA -0.205 4.161 4.350 0.028 0.000 0.193 18 E C 1.825 178.422 176.600 -0.006 0.000 0.989 18 E CA 1.364 57.753 56.400 -0.019 0.000 0.800 18 E CB -0.085 29.606 29.700 -0.016 0.000 0.746 18 E HN 0.179 nan 8.360 nan 0.000 0.452 19 R N 0.175 120.655 120.500 -0.034 0.000 2.083 19 R HA -0.154 4.202 4.340 0.028 0.000 0.237 19 R C 2.154 178.446 176.300 -0.014 0.000 1.137 19 R CA 2.041 58.125 56.100 -0.028 0.000 0.951 19 R CB -0.070 30.195 30.300 -0.059 0.000 0.851 19 R HN 0.079 nan 8.270 nan 0.000 0.434 20 K N -0.375 120.012 120.400 -0.022 0.000 2.103 20 K HA -0.113 4.224 4.320 0.028 0.000 0.204 20 K C 2.254 178.884 176.600 0.050 0.000 1.052 20 K CA 1.057 57.349 56.287 0.009 0.000 0.945 20 K CB -0.156 32.335 32.500 -0.015 0.000 0.722 20 K HN 0.124 nan 8.250 nan 0.000 0.443 21 R N 1.552 122.069 120.500 0.029 0.000 2.083 21 R HA -0.198 4.158 4.340 0.028 0.000 0.237 21 R C 2.097 178.430 176.300 0.054 0.000 1.137 21 R CA 1.783 57.905 56.100 0.037 0.000 0.951 21 R CB -0.084 30.232 30.300 0.027 0.000 0.851 21 R HN 0.282 nan 8.270 nan 0.000 0.434 22 Q N -1.245 118.595 119.800 0.067 0.000 2.135 22 Q HA -0.249 4.107 4.340 0.028 0.000 0.204 22 Q C 1.970 177.963 176.000 -0.010 0.000 0.981 22 Q CA 2.031 57.892 55.803 0.096 0.000 0.856 22 Q CB -0.205 28.611 28.738 0.130 0.000 0.902 22 Q HN 0.550 nan 8.270 nan 0.000 0.425 23 H N -0.376 118.632 119.070 -0.103 0.000 2.403 23 H HA 0.063 4.635 4.556 0.027 0.000 0.298 23 H C 1.742 177.042 175.328 -0.048 0.000 1.059 23 H CA 1.472 57.447 56.048 -0.121 0.000 1.363 23 H CB 0.072 29.773 29.762 -0.101 0.000 1.410 23 H HN 0.217 nan 8.280 nan 0.000 0.528 24 A N 0.779 123.576 122.820 -0.038 0.000 2.016 24 A HA 0.068 4.405 4.320 0.028 0.000 0.217 24 A C 0.908 178.460 177.584 -0.053 0.000 1.162 24 A CA 0.371 52.378 52.037 -0.051 0.000 0.662 24 A CB 0.048 19.072 19.000 0.040 0.000 0.812 24 A HN 0.149 nan 8.150 nan 0.000 0.450 25 K N -0.233 120.153 120.400 -0.024 0.000 2.087 25 K HA 0.525 4.862 4.320 0.028 0.000 0.255 25 K C -0.781 175.823 176.600 0.006 0.000 0.988 25 K CA -0.404 55.887 56.287 0.008 0.000 0.915 25 K CB 1.122 33.642 32.500 0.034 0.000 1.043 25 K HN 0.210 nan 8.250 nan 0.000 0.457 26 I N 2.057 122.646 120.570 0.030 0.000 2.291 26 I HA 0.034 4.221 4.170 0.028 0.000 0.290 26 I C 0.297 176.433 176.117 0.032 0.000 1.050 26 I CA -0.606 60.714 61.300 0.034 0.000 1.245 26 I CB 0.793 38.849 38.000 0.095 0.000 1.405 26 I HN 0.405 nan 8.210 nan 0.000 0.478 27 E N 7.166 127.387 120.200 0.035 0.000 2.052 27 E HA 0.226 4.592 4.350 0.028 0.000 0.283 27 E C -0.067 176.532 176.600 -0.001 0.000 1.071 27 E CA 0.202 56.621 56.400 0.031 0.000 0.851 27 E CB 0.611 30.346 29.700 0.058 0.000 1.066 27 E HN 0.573 nan 8.360 nan 0.000 0.396 28 L N 4.854 126.079 121.223 0.003 0.000 2.858 28 L HA 0.346 4.703 4.340 0.028 0.000 0.251 28 L C 0.314 177.186 176.870 0.003 0.000 1.149 28 L CA -0.347 54.495 54.840 0.003 0.000 0.955 28 L CB 0.197 42.259 42.059 0.005 0.000 1.289 28 L HN 0.533 nan 8.230 nan 0.000 0.542 29 I N 1.046 121.616 120.570 0.000 0.000 2.662 29 I HA -0.080 4.107 4.170 0.028 0.000 0.285 29 I C 1.597 177.741 176.117 0.044 0.000 1.161 29 I CA 0.044 61.353 61.300 0.016 0.000 1.415 29 I CB 1.389 39.395 38.000 0.010 0.000 1.385 29 I HN 0.148 nan 8.210 nan 0.000 0.552 30 A N 4.601 127.479 122.820 0.097 0.000 2.067 30 A HA -0.132 4.204 4.320 0.028 0.000 0.219 30 A C 2.142 179.891 177.584 0.274 0.000 1.158 30 A CA 1.655 53.809 52.037 0.194 0.000 0.661 30 A CB -0.392 18.709 19.000 0.168 0.000 0.801 30 A HN 0.813 nan 8.150 nan 0.000 0.452 31 S N -0.575 115.229 115.700 0.174 0.000 2.593 31 S HA 0.106 4.592 4.470 0.028 0.000 0.217 31 S C 0.351 174.929 174.600 -0.038 0.000 0.966 31 S CA -0.242 57.937 58.200 -0.035 0.000 0.914 31 S CB 0.031 63.229 63.200 -0.004 0.000 0.776 31 S HN 0.467 nan 8.310 nan 0.000 0.523 32 E N 1.853 122.029 120.200 -0.039 0.000 2.250 32 E HA 0.544 4.911 4.350 0.028 0.000 0.269 32 E C -0.403 176.073 176.600 -0.207 0.000 1.018 32 E CA -0.436 55.885 56.400 -0.132 0.000 0.873 32 E CB 0.866 30.456 29.700 -0.183 0.000 1.134 32 E HN 0.229 nan 8.360 nan 0.000 0.403 33 N N -0.026 118.465 118.700 -0.349 0.000 3.179 33 N HA 0.368 5.125 4.740 0.028 0.000 0.250 33 N C -1.824 173.301 175.510 -0.642 0.000 1.507 33 N CA -0.493 52.312 53.050 -0.409 0.000 0.883 33 N CB 0.926 39.358 38.487 -0.091 0.000 1.435 33 N HN 0.169 nan 8.380 nan 0.000 0.532 34 F N 0.949 120.906 119.950 0.011 0.000 2.507 34 F HA 0.396 4.936 4.527 0.020 0.000 0.328 34 F C 0.669 176.460 175.800 -0.015 0.000 1.136 34 F CA -0.880 57.116 58.000 -0.007 0.000 0.930 34 F CB 1.275 40.264 39.000 -0.018 0.000 1.166 34 F HN 0.140 nan 8.300 nan 0.000 0.436 35 V N 0.249 120.251 119.914 0.146 0.000 3.083 35 V HA 0.689 4.825 4.120 0.028 0.000 0.306 35 V C 0.398 176.529 176.094 0.062 0.000 1.077 35 V CA -0.801 61.542 62.300 0.072 0.000 1.073 35 V CB 1.205 33.050 31.823 0.037 0.000 1.081 35 V HN 0.853 nan 8.190 nan 0.000 0.474 36 S N 2.607 118.324 115.700 0.028 0.000 2.600 36 S HA 0.304 4.791 4.470 0.028 0.000 0.265 36 S C 0.928 175.536 174.600 0.012 0.000 1.325 36 S CA -0.025 58.184 58.200 0.015 0.000 1.002 36 S CB 0.596 63.798 63.200 0.003 0.000 0.921 36 S HN 0.771 nan 8.310 nan 0.000 0.554 37 R N 0.875 121.380 120.500 0.008 0.000 2.096 37 R HA -0.057 4.299 4.340 0.028 0.000 0.235 37 R C 2.611 178.912 176.300 0.002 0.000 1.127 37 R CA 1.324 57.428 56.100 0.007 0.000 0.968 37 R CB -0.984 29.319 30.300 0.004 0.000 0.861 37 R HN 0.829 nan 8.270 nan 0.000 0.440 38 A N 0.612 123.431 122.820 -0.003 0.000 1.908 38 A HA -0.140 4.196 4.320 0.028 0.000 0.218 38 A C 2.326 179.899 177.584 -0.017 0.000 1.181 38 A CA 1.491 53.522 52.037 -0.009 0.000 0.627 38 A CB -0.600 18.392 19.000 -0.012 0.000 0.818 38 A HN 0.127 nan 8.150 nan 0.000 0.445 39 V N -0.054 119.847 119.914 -0.022 0.000 2.295 39 V HA -0.327 3.810 4.120 0.028 0.000 0.246 39 V C 2.670 178.751 176.094 -0.022 0.000 1.049 39 V CA 2.314 64.592 62.300 -0.036 0.000 1.024 39 V CB -0.653 31.147 31.823 -0.039 0.000 0.648 39 V HN 0.585 nan 8.190 nan 0.000 0.447 40 M N -0.859 118.738 119.600 -0.005 0.000 2.117 40 M HA -0.207 4.290 4.480 0.028 0.000 0.262 40 M C 2.188 178.494 176.300 0.010 0.000 1.065 40 M CA 1.829 57.133 55.300 0.006 0.000 1.114 40 M CB -0.532 32.077 32.600 0.016 0.000 1.361 40 M HN 0.368 nan 8.290 nan 0.000 0.408 41 E N 0.442 120.645 120.200 0.006 0.000 2.110 41 E HA -0.159 4.207 4.350 0.028 0.000 0.193 41 E C 2.091 178.695 176.600 0.007 0.000 0.988 41 E CA 1.215 57.620 56.400 0.008 0.000 0.804 41 E CB -0.115 29.588 29.700 0.004 0.000 0.745 41 E HN 0.504 nan 8.360 nan 0.000 0.458 42 A N 1.166 123.984 122.820 -0.002 0.000 1.933 42 A HA -0.232 4.105 4.320 0.028 0.000 0.218 42 A C 2.009 179.609 177.584 0.027 0.000 1.175 42 A CA 1.257 53.292 52.037 -0.002 0.000 0.628 42 A CB -0.334 18.649 19.000 -0.029 0.000 0.814 42 A HN 0.189 nan 8.150 nan 0.000 0.444 43 Q N -0.983 118.833 119.800 0.027 0.000 2.230 43 Q HA -0.053 4.303 4.340 0.028 0.000 0.202 43 Q C 1.628 177.699 176.000 0.118 0.000 0.963 43 Q CA 0.947 56.799 55.803 0.081 0.000 0.866 43 Q CB -0.205 28.555 28.738 0.037 0.000 0.931 43 Q HN 0.643 nan 8.270 nan 0.000 0.452 44 G N 1.240 110.071 108.800 0.051 0.000 3.383 44 G HA2 0.061 4.037 3.960 0.028 0.000 0.251 44 G HA3 0.061 4.037 3.960 0.028 0.000 0.251 44 G C 0.298 175.195 174.900 -0.005 0.000 1.203 44 G CA -0.056 45.057 45.100 0.021 0.000 0.852 44 G HN 0.243 nan 8.290 nan 0.000 0.531 45 S N -0.806 114.897 115.700 0.004 0.000 2.707 45 S HA 0.292 4.779 4.470 0.028 0.000 0.276 45 S C 1.570 176.136 174.600 -0.058 0.000 1.179 45 S CA 0.046 58.237 58.200 -0.015 0.000 0.992 45 S CB 1.497 64.701 63.200 0.007 0.000 1.030 45 S HN 0.546 nan 8.310 nan 0.000 0.554 46 V N -0.825 119.057 119.914 -0.054 0.000 3.241 46 V HA 0.036 4.173 4.120 0.028 0.000 0.269 46 V C 1.704 177.757 176.094 -0.068 0.000 1.151 46 V CA 0.853 63.110 62.300 -0.071 0.000 1.158 46 V CB -1.385 30.407 31.823 -0.052 0.000 0.764 46 V HN 0.685 nan 8.190 nan 0.000 0.508 47 L N 0.988 122.189 121.223 -0.036 0.000 2.265 47 L HA -0.096 4.261 4.340 0.028 0.000 0.215 47 L C 2.764 179.608 176.870 -0.043 0.000 1.117 47 L CA 2.330 57.172 54.840 0.003 0.000 0.782 47 L CB -1.281 40.820 42.059 0.070 0.000 0.914 47 L HN 0.525 nan 8.230 nan 0.000 0.441 48 T N -1.028 113.362 114.554 -0.273 0.000 2.897 48 T HA -0.196 4.170 4.350 0.028 0.000 0.271 48 T C 1.563 176.117 174.700 -0.244 0.000 1.084 48 T CA 1.795 63.585 62.100 -0.517 0.000 1.123 48 T CB -0.412 67.936 68.868 -0.867 0.000 0.865 48 T HN 0.539 nan 8.240 nan 0.000 0.496 49 N N -0.173 118.437 118.700 -0.151 0.000 2.494 49 N HA 0.035 4.792 4.740 0.028 0.000 0.182 49 N C 0.335 175.818 175.510 -0.045 0.000 1.076 49 N CA 0.187 53.183 53.050 -0.090 0.000 0.908 49 N CB 0.169 38.620 38.487 -0.061 0.000 0.967 49 N HN 0.111 nan 8.380 nan 0.000 0.449 50 K N 0.751 121.126 120.400 -0.042 0.000 2.240 50 K HA 0.166 4.502 4.320 0.028 0.000 0.271 50 K C -1.502 175.091 176.600 -0.012 0.000 1.018 50 K CA -0.514 55.783 56.287 0.017 0.000 0.874 50 K CB 0.237 32.760 32.500 0.037 0.000 1.098 50 K HN -0.074 nan 8.250 nan 0.000 0.458 51 Y N 2.405 122.750 120.300 0.075 0.000 2.393 51 Y HA 0.343 4.914 4.550 0.036 0.000 0.338 51 Y C 0.509 176.428 175.900 0.033 0.000 1.029 51 Y CA 0.228 58.377 58.100 0.081 0.000 1.239 51 Y CB 1.330 39.936 38.460 0.244 0.000 1.170 51 Y HN 0.717 nan 8.280 nan 0.000 0.515 52 A N 4.790 127.647 122.820 0.061 0.000 2.806 52 A HA 0.169 4.506 4.320 0.028 0.000 0.266 52 A C -0.259 177.141 177.584 -0.306 0.000 0.926 52 A CA -0.720 51.269 52.037 -0.079 0.000 1.068 52 A CB -0.173 18.785 19.000 -0.069 0.000 1.189 52 A HN 0.665 nan 8.150 nan 0.000 0.481 53 Q N 0.612 120.133 119.800 -0.464 0.000 2.349 53 Q HA 0.429 4.786 4.340 0.028 0.000 0.287 53 Q C 0.455 175.833 176.000 -1.036 0.000 1.044 53 Q CA 1.132 56.301 55.803 -1.055 0.000 0.918 53 Q CB 0.590 28.451 28.738 -1.463 0.000 1.242 53 Q HN 1.632 nan 8.270 nan 0.000 0.405 54 G N 1.491 109.576 108.800 -1.192 0.000 2.500 54 G HA2 -0.154 3.822 3.960 0.028 0.000 0.209 54 G HA3 -0.154 3.822 3.960 0.028 0.000 0.209 54 G C -1.580 172.900 174.900 -0.699 0.000 1.283 54 G CA -0.363 44.432 45.100 -0.509 0.000 0.960 54 G HN 0.659 nan 8.290 nan 0.000 0.528 55 Y N -0.113 120.191 120.300 0.006 0.000 2.605 55 Y HA 0.606 5.173 4.550 0.028 0.000 0.343 55 Y C -2.001 173.915 175.900 0.027 0.000 1.036 55 Y CA -1.864 56.251 58.100 0.025 0.000 1.065 55 Y CB 2.122 40.627 38.460 0.074 0.000 1.288 55 Y HN 0.430 nan 8.280 nan 0.000 0.481 56 P HA 0.037 nan 4.420 nan 0.000 0.261 56 P C 0.615 177.979 177.300 0.106 0.000 1.183 56 P CA 2.044 65.210 63.100 0.110 0.000 0.761 56 P CB 0.259 32.022 31.700 0.105 0.000 0.785 57 G N 3.120 111.962 108.800 0.070 0.000 2.184 57 G HA2 -0.273 3.704 3.960 0.028 0.000 0.264 57 G HA3 -0.273 3.704 3.960 0.028 0.000 0.264 57 G C 0.552 175.500 174.900 0.081 0.000 0.975 57 G CA -0.183 44.954 45.100 0.062 0.000 0.642 57 G HN 0.554 nan 8.290 nan 0.000 0.536 58 R N 0.030 120.597 120.500 0.112 0.000 2.711 58 R HA 0.248 4.605 4.340 0.028 0.000 0.350 58 R C 0.317 176.709 176.300 0.154 0.000 1.146 58 R CA -0.465 55.720 56.100 0.142 0.000 1.190 58 R CB 0.339 30.748 30.300 0.182 0.000 1.312 58 R HN 0.261 nan 8.270 nan 0.000 0.635 59 R N -0.065 120.499 120.500 0.107 0.000 2.500 59 R HA 0.250 4.607 4.340 0.028 0.000 0.275 59 R C 1.083 177.491 176.300 0.180 0.000 1.051 59 R CA -0.404 55.744 56.100 0.079 0.000 1.088 59 R CB 0.681 31.001 30.300 0.034 0.000 1.063 59 R HN 0.242 nan 8.270 nan 0.000 0.511 60 Y N 0.387 120.611 120.300 -0.127 0.000 2.145 60 Y HA -0.168 4.400 4.550 0.029 0.000 0.286 60 Y C 0.578 176.491 175.900 0.021 0.000 1.145 60 Y CA 1.000 59.014 58.100 -0.143 0.000 1.148 60 Y CB 0.170 38.366 38.460 -0.441 0.000 0.981 60 Y HN 0.442 nan 8.280 nan 0.000 0.507 61 Y N -0.443 119.950 120.300 0.156 0.000 2.453 61 Y HA 0.414 4.979 4.550 0.025 0.000 0.326 61 Y C 0.876 176.801 175.900 0.043 0.000 1.186 61 Y CA -1.302 56.843 58.100 0.075 0.000 1.200 61 Y CB 0.931 39.431 38.460 0.067 0.000 1.247 61 Y HN -0.109 nan 8.280 nan 0.000 0.482 62 G N -0.311 108.605 108.800 0.193 0.000 2.611 62 G HA2 0.364 4.341 3.960 0.028 0.000 0.273 62 G HA3 0.364 4.341 3.960 0.028 0.000 0.273 62 G C 0.830 175.774 174.900 0.073 0.000 1.305 62 G CA -0.131 45.023 45.100 0.090 0.000 1.010 62 G HN 1.168 nan 8.290 nan 0.000 0.509 63 G N -2.685 106.127 108.800 0.020 0.000 2.168 63 G HA2 -0.305 3.672 3.960 0.028 0.000 0.263 63 G HA3 -0.305 3.672 3.960 0.028 0.000 0.263 63 G C 0.955 175.847 174.900 -0.015 0.000 0.977 63 G CA 0.724 45.826 45.100 0.005 0.000 0.659 63 G HN 0.919 nan 8.290 nan 0.000 0.533 64 C N 0.383 119.669 119.300 -0.024 0.000 2.673 64 C HA 0.350 4.826 4.460 0.028 0.000 0.274 64 C C 2.256 177.182 174.990 -0.107 0.000 1.276 64 C CA 0.439 59.441 59.018 -0.027 0.000 1.701 64 C CB -0.553 27.192 27.740 0.008 0.000 1.836 64 C HN 0.631 nan 8.230 nan 0.000 0.596 65 E N 0.673 120.715 120.200 -0.263 0.000 2.130 65 E HA -0.199 4.168 4.350 0.028 0.000 0.196 65 E C 1.178 177.551 176.600 -0.379 0.000 0.998 65 E CA 1.790 57.944 56.400 -0.410 0.000 0.806 65 E CB -0.212 29.088 29.700 -0.668 0.000 0.738 65 E HN 0.804 nan 8.360 nan 0.000 0.459 66 Y N -0.903 119.410 120.300 0.023 0.000 2.389 66 Y HA -0.028 4.538 4.550 0.027 0.000 0.292 66 Y C 2.298 178.207 175.900 0.015 0.000 1.117 66 Y CA 0.353 58.463 58.100 0.017 0.000 1.195 66 Y CB -0.202 38.266 38.460 0.013 0.000 1.076 66 Y HN 0.001 nan 8.280 nan 0.000 0.548 67 V N -1.825 118.165 119.914 0.126 0.000 2.594 67 V HA -0.203 3.933 4.120 0.028 0.000 0.253 67 V C 1.379 177.500 176.094 0.045 0.000 1.069 67 V CA 2.021 64.364 62.300 0.072 0.000 1.082 67 V CB -0.474 31.377 31.823 0.046 0.000 0.680 67 V HN 0.187 nan 8.190 nan 0.000 0.469 68 D N 1.015 121.432 120.400 0.029 0.000 2.117 68 D HA -0.092 4.564 4.640 0.028 0.000 0.197 68 D C 2.042 178.370 176.300 0.047 0.000 0.987 68 D CA 1.985 56.002 54.000 0.029 0.000 0.829 68 D CB -0.285 40.519 40.800 0.007 0.000 0.961 68 D HN 0.547 nan 8.370 nan 0.000 0.460 69 I N 0.107 120.714 120.570 0.063 0.000 2.226 69 I HA -0.229 3.957 4.170 0.028 0.000 0.245 69 I C 2.399 178.554 176.117 0.063 0.000 1.100 69 I CA 0.552 61.896 61.300 0.073 0.000 1.374 69 I CB -0.211 37.853 38.000 0.107 0.000 1.057 69 I HN -0.101 nan 8.210 nan 0.000 0.413 70 V N 0.762 120.713 119.914 0.062 0.000 2.287 70 V HA -0.331 3.806 4.120 0.028 0.000 0.248 70 V C 2.518 178.633 176.094 0.036 0.000 1.053 70 V CA 2.334 64.659 62.300 0.041 0.000 1.027 70 V CB -0.627 31.216 31.823 0.034 0.000 0.646 70 V HN 0.494 nan 8.190 nan 0.000 0.447 71 E N -0.359 119.865 120.200 0.040 0.000 2.077 71 E HA -0.225 4.141 4.350 0.028 0.000 0.193 71 E C 2.263 178.904 176.600 0.068 0.000 0.989 71 E CA 1.199 57.628 56.400 0.048 0.000 0.800 71 E CB -0.026 29.704 29.700 0.049 0.000 0.746 71 E HN 0.552 nan 8.360 nan 0.000 0.452 72 E N 0.539 120.778 120.200 0.066 0.000 2.077 72 E HA -0.177 4.190 4.350 0.028 0.000 0.193 72 E C 2.326 178.966 176.600 0.066 0.000 0.989 72 E CA 0.684 57.124 56.400 0.065 0.000 0.800 72 E CB -0.196 29.540 29.700 0.059 0.000 0.746 72 E HN 0.393 nan 8.360 nan 0.000 0.452 73 L N 0.539 121.800 121.223 0.063 0.000 2.013 73 L HA -0.233 4.124 4.340 0.028 0.000 0.212 73 L C 2.574 179.508 176.870 0.107 0.000 1.073 73 L CA 1.401 56.282 54.840 0.067 0.000 0.753 73 L CB -0.533 41.555 42.059 0.049 0.000 0.890 73 L HN 0.084 nan 8.230 nan 0.000 0.432 74 A N -0.139 122.752 122.820 0.118 0.000 1.898 74 A HA -0.186 4.150 4.320 0.028 0.000 0.216 74 A C 2.378 180.132 177.584 0.284 0.000 1.181 74 A CA 1.404 53.582 52.037 0.236 0.000 0.620 74 A CB -0.434 18.642 19.000 0.128 0.000 0.819 74 A HN 0.324 nan 8.150 nan 0.000 0.442 75 R N -0.642 119.943 120.500 0.141 0.000 2.075 75 R HA -0.081 4.276 4.340 0.028 0.000 0.232 75 R C 2.001 178.319 176.300 0.030 0.000 1.126 75 R CA 1.288 57.425 56.100 0.061 0.000 0.963 75 R CB -0.261 30.050 30.300 0.018 0.000 0.858 75 R HN 0.458 nan 8.270 nan 0.000 0.435 76 E N 0.675 120.904 120.200 0.048 0.000 2.072 76 E HA -0.112 4.255 4.350 0.028 0.000 0.190 76 E C 2.033 178.643 176.600 0.017 0.000 0.982 76 E CA 1.015 57.432 56.400 0.028 0.000 0.803 76 E CB -0.073 29.647 29.700 0.034 0.000 0.755 76 E HN 0.274 nan 8.360 nan 0.000 0.453 77 R N 0.566 121.098 120.500 0.054 0.000 2.096 77 R HA -0.032 4.325 4.340 0.028 0.000 0.235 77 R C 2.317 178.562 176.300 -0.093 0.000 1.127 77 R CA 1.207 57.329 56.100 0.037 0.000 0.968 77 R CB -0.295 30.100 30.300 0.159 0.000 0.861 77 R HN 0.098 nan 8.270 nan 0.000 0.440 78 A N 1.353 124.074 122.820 -0.164 0.000 1.902 78 A HA -0.192 4.145 4.320 0.028 0.000 0.217 78 A C 1.878 179.397 177.584 -0.108 0.000 1.181 78 A CA 1.413 53.228 52.037 -0.369 0.000 0.623 78 A CB -0.213 18.546 19.000 -0.402 0.000 0.818 78 A HN 0.188 nan 8.150 nan 0.000 0.443 79 K N -0.580 119.782 120.400 -0.064 0.000 2.097 79 K HA -0.118 4.219 4.320 0.028 0.000 0.205 79 K C 2.340 178.921 176.600 -0.032 0.000 1.050 79 K CA 1.451 57.725 56.287 -0.023 0.000 0.938 79 K CB -0.162 32.328 32.500 -0.016 0.000 0.718 79 K HN 0.595 nan 8.250 nan 0.000 0.442 80 Q N 0.322 120.086 119.800 -0.060 0.000 2.084 80 Q HA -0.164 4.193 4.340 0.028 0.000 0.202 80 Q C 2.045 177.961 176.000 -0.140 0.000 0.978 80 Q CA 1.042 56.800 55.803 -0.076 0.000 0.844 80 Q CB -0.089 28.608 28.738 -0.068 0.000 0.898 80 Q HN 0.141 nan 8.270 nan 0.000 0.426 81 L N -0.803 120.269 121.223 -0.252 0.000 2.046 81 L HA -0.122 4.234 4.340 0.028 0.000 0.208 81 L C 1.316 177.816 176.870 -0.617 0.000 1.077 81 L CA 1.826 56.358 54.840 -0.513 0.000 0.747 81 L CB -0.158 41.428 42.059 -0.787 0.000 0.896 81 L HN 0.150 nan 8.230 nan 0.000 0.432 82 F N -1.271 118.608 119.950 -0.118 0.000 2.682 82 F HA 0.402 4.944 4.527 0.025 0.000 0.308 82 F C 1.715 177.474 175.800 -0.069 0.000 1.093 82 F CA 0.239 58.183 58.000 -0.093 0.000 1.244 82 F CB -0.241 38.681 39.000 -0.129 0.000 1.052 82 F HN 0.074 nan 8.300 nan 0.000 0.573 83 G N 1.302 110.139 108.800 0.061 0.000 2.198 83 G HA2 -0.140 3.836 3.960 0.028 0.000 0.260 83 G HA3 -0.140 3.836 3.960 0.028 0.000 0.260 83 G C 0.332 175.247 174.900 0.026 0.000 1.025 83 G CA 0.115 45.231 45.100 0.027 0.000 0.769 83 G HN 0.652 nan 8.290 nan 0.000 0.507 84 A N -0.799 122.046 122.820 0.041 0.000 2.302 84 A HA 0.746 5.083 4.320 0.028 0.000 0.285 84 A C 1.041 178.638 177.584 0.021 0.000 1.105 84 A CA 0.560 52.610 52.037 0.021 0.000 0.816 84 A CB 0.560 19.566 19.000 0.011 0.000 1.067 84 A HN 0.405 nan 8.150 nan 0.000 0.489 85 E N -0.726 119.493 120.200 0.032 0.000 2.216 85 E HA -0.022 4.345 4.350 0.028 0.000 0.192 85 E C -0.223 176.446 176.600 0.114 0.000 0.988 85 E CA 0.905 57.334 56.400 0.048 0.000 0.834 85 E CB 0.090 29.806 29.700 0.027 0.000 0.772 85 E HN 0.737 nan 8.360 nan 0.000 0.479 86 H N -1.082 117.989 119.070 0.001 0.000 2.974 86 H HA 0.562 5.135 4.556 0.029 0.000 0.366 86 H C -1.742 173.592 175.328 0.010 0.000 1.155 86 H CA -0.615 55.437 56.048 0.006 0.000 1.186 86 H CB 1.580 31.349 29.762 0.012 0.000 1.799 86 H HN -0.015 nan 8.280 nan 0.000 0.541 87 A N 4.068 126.533 122.820 -0.592 0.000 2.365 87 A HA 0.468 4.804 4.320 0.028 0.000 0.318 87 A C -1.029 176.220 177.584 -0.559 0.000 1.091 87 A CA -0.861 50.925 52.037 -0.419 0.000 0.763 87 A CB 1.209 20.094 19.000 -0.191 0.000 1.248 87 A HN 0.719 nan 8.150 nan 0.000 0.442 88 N N 1.855 120.422 118.700 -0.222 0.000 2.443 88 N HA 0.331 5.088 4.740 0.028 0.000 0.269 88 N C 0.072 175.599 175.510 0.028 0.000 0.985 88 N CA -0.166 52.859 53.050 -0.041 0.000 0.921 88 N CB 1.928 40.458 38.487 0.072 0.000 1.195 88 N HN 0.679 nan 8.380 nan 0.000 0.492 89 V N 1.282 121.239 119.914 0.072 0.000 3.483 89 V HA 0.212 4.348 4.120 0.028 0.000 0.301 89 V C 1.335 177.458 176.094 0.047 0.000 1.389 89 V CA 0.278 62.632 62.300 0.090 0.000 1.101 89 V CB -0.028 31.880 31.823 0.141 0.000 0.971 89 V HN 0.535 nan 8.190 nan 0.000 0.434 90 Q N 0.756 120.579 119.800 0.038 0.000 2.311 90 Q HA 0.143 4.500 4.340 0.028 0.000 0.203 90 Q C -1.530 174.396 176.000 -0.124 0.000 0.954 90 Q CA -0.268 55.509 55.803 -0.043 0.000 0.885 90 Q CB -1.006 27.696 28.738 -0.059 0.000 0.963 90 Q HN 0.552 nan 8.270 nan 0.000 0.471 91 P HA -0.109 nan 4.420 nan 0.000 0.262 91 P C -0.072 177.181 177.300 -0.078 0.000 1.182 91 P CA 0.571 63.593 63.100 -0.129 0.000 0.761 91 P CB 0.421 32.088 31.700 -0.055 0.000 0.795 92 H N 0.501 119.553 119.070 -0.030 0.000 2.491 92 H HA 0.004 4.577 4.556 0.028 0.000 0.290 92 H C 1.028 176.345 175.328 -0.018 0.000 1.050 92 H CA 1.194 57.218 56.048 -0.040 0.000 1.309 92 H CB 0.055 29.789 29.762 -0.046 0.000 1.392 92 H HN 0.498 nan 8.280 nan 0.000 0.554 93 S N -2.744 113.020 115.700 0.106 0.000 2.636 93 S HA 0.419 4.906 4.470 0.028 0.000 0.268 93 S C 1.328 175.964 174.600 0.061 0.000 1.159 93 S CA -0.379 57.882 58.200 0.102 0.000 0.815 93 S CB 1.184 64.442 63.200 0.097 0.000 1.130 93 S HN 0.102 nan 8.310 nan 0.000 0.471 94 G N 0.736 109.572 108.800 0.061 0.000 2.422 94 G HA2 0.077 4.054 3.960 0.028 0.000 0.218 94 G HA3 0.077 4.054 3.960 0.028 0.000 0.218 94 G C 1.519 176.429 174.900 0.016 0.000 1.146 94 G CA 1.160 46.254 45.100 -0.010 0.000 0.769 94 G HN 1.350 nan 8.290 nan 0.000 0.547 95 A N 0.224 123.088 122.820 0.073 0.000 1.883 95 A HA -0.129 4.208 4.320 0.028 0.000 0.217 95 A C 2.382 180.007 177.584 0.068 0.000 1.186 95 A CA 2.243 54.361 52.037 0.136 0.000 0.624 95 A CB -0.420 18.677 19.000 0.163 0.000 0.822 95 A HN 0.350 nan 8.150 nan 0.000 0.444 96 Q N -0.565 119.238 119.800 0.006 0.000 2.172 96 Q HA 0.120 4.476 4.340 0.028 0.000 0.200 96 Q C 2.290 178.247 176.000 -0.072 0.000 0.964 96 Q CA 1.517 57.283 55.803 -0.062 0.000 0.855 96 Q CB -0.661 28.040 28.738 -0.061 0.000 0.918 96 Q HN 0.647 nan 8.270 nan 0.000 0.444 97 A N 0.899 123.687 122.820 -0.054 0.000 1.883 97 A HA -0.258 4.079 4.320 0.028 0.000 0.217 97 A C 1.817 179.325 177.584 -0.127 0.000 1.186 97 A CA 1.868 53.861 52.037 -0.074 0.000 0.624 97 A CB -0.677 18.285 19.000 -0.063 0.000 0.822 97 A HN 0.350 nan 8.150 nan 0.000 0.444 98 N N -0.603 118.016 118.700 -0.135 0.000 2.084 98 N HA -0.169 4.588 4.740 0.028 0.000 0.190 98 N C 1.746 177.006 175.510 -0.418 0.000 1.030 98 N CA 1.717 54.569 53.050 -0.330 0.000 0.849 98 N CB -0.557 37.818 38.487 -0.187 0.000 1.012 98 N HN 0.619 nan 8.380 nan 0.000 0.423 99 M N 0.659 120.255 119.600 -0.008 0.000 2.089 99 M HA -0.233 4.263 4.480 0.028 0.000 0.257 99 M C 1.842 178.185 176.300 0.071 0.000 1.071 99 M CA 2.004 57.378 55.300 0.122 0.000 1.096 99 M CB -0.080 32.368 32.600 -0.253 0.000 1.330 99 M HN 0.215 nan 8.290 nan 0.000 0.403 100 A N -0.740 122.056 122.820 -0.041 0.000 1.902 100 A HA -0.107 4.229 4.320 0.028 0.000 0.217 100 A C 2.009 179.576 177.584 -0.029 0.000 1.181 100 A CA 1.807 53.846 52.037 0.003 0.000 0.623 100 A CB -1.033 17.950 19.000 -0.029 0.000 0.818 100 A HN 0.440 nan 8.150 nan 0.000 0.443 101 V N -1.019 118.774 119.914 -0.201 0.000 2.343 101 V HA -0.261 3.876 4.120 0.028 0.000 0.247 101 V C 2.434 178.354 176.094 -0.289 0.000 1.051 101 V CA 1.843 63.888 62.300 -0.425 0.000 1.036 101 V CB -1.122 30.386 31.823 -0.524 0.000 0.654 101 V HN 0.624 nan 8.190 nan 0.000 0.451 102 Y N -0.806 119.418 120.300 -0.126 0.000 2.128 102 Y HA -0.214 4.353 4.550 0.029 0.000 0.284 102 Y C 2.318 178.204 175.900 -0.025 0.000 1.154 102 Y CA 0.993 59.006 58.100 -0.145 0.000 1.149 102 Y CB -1.305 37.189 38.460 0.056 0.000 0.976 102 Y HN 0.268 nan 8.280 nan 0.000 0.505 103 F N 0.737 120.781 119.950 0.157 0.000 2.161 103 F HA -0.241 4.303 4.527 0.029 0.000 0.300 103 F C 2.230 178.020 175.800 -0.016 0.000 1.089 103 F CA 1.993 60.057 58.000 0.106 0.000 1.282 103 F CB -0.559 38.486 39.000 0.075 0.000 1.010 103 F HN -0.028 nan 8.300 nan 0.000 0.485 104 T N -0.549 113.952 114.554 -0.088 0.000 2.737 104 T HA -0.119 4.247 4.350 0.028 0.000 0.265 104 T C 1.960 176.481 174.700 -0.298 0.000 1.038 104 T CA 2.031 63.998 62.100 -0.222 0.000 1.144 104 T CB -0.506 68.184 68.868 -0.297 0.000 0.866 104 T HN 0.248 nan 8.240 nan 0.000 0.434 105 V N -1.700 117.987 119.914 -0.378 0.000 3.661 105 V HA 0.475 4.611 4.120 0.028 0.000 0.271 105 V C 0.406 176.349 176.094 -0.252 0.000 1.315 105 V CA -0.083 61.967 62.300 -0.418 0.000 1.072 105 V CB -0.499 30.876 31.823 -0.746 0.000 0.830 105 V HN 0.231 nan 8.190 nan 0.000 0.443 106 L N 0.812 121.908 121.223 -0.211 0.000 2.346 106 L HA 0.706 5.063 4.340 0.028 0.000 0.274 106 L C -0.259 176.620 176.870 0.015 0.000 1.007 106 L CA -0.523 54.231 54.840 -0.144 0.000 0.818 106 L CB 1.990 43.812 42.059 -0.396 0.000 1.284 106 L HN 0.030 nan 8.230 nan 0.000 0.424 107 E N -0.472 119.768 120.200 0.068 0.000 2.250 107 E HA 0.201 4.567 4.350 0.028 0.000 0.269 107 E C -0.726 176.035 176.600 0.268 0.000 1.018 107 E CA -0.684 55.799 56.400 0.137 0.000 0.873 107 E CB 0.848 30.593 29.700 0.076 0.000 1.134 107 E HN 0.422 nan 8.360 nan 0.000 0.403 108 H N 0.709 119.861 119.070 0.138 0.000 3.167 108 H HA 0.103 4.676 4.556 0.027 0.000 0.306 108 H C 1.114 176.479 175.328 0.061 0.000 0.965 108 H CA 1.806 57.884 56.048 0.049 0.000 1.408 108 H CB -0.005 29.756 29.762 -0.003 0.000 1.406 108 H HN 0.630 nan 8.280 nan 0.000 0.576 109 G N 3.648 112.190 108.800 -0.430 0.000 2.195 109 G HA2 -0.281 3.696 3.960 0.028 0.000 0.246 109 G HA3 -0.281 3.696 3.960 0.028 0.000 0.246 109 G C 0.070 174.924 174.900 -0.077 0.000 0.984 109 G CA 0.085 45.003 45.100 -0.303 0.000 0.633 109 G HN 0.728 nan 8.290 nan 0.000 0.525 110 D N 1.290 121.704 120.400 0.022 0.000 2.419 110 D HA 0.416 5.073 4.640 0.028 0.000 0.236 110 D C 0.828 177.072 176.300 -0.094 0.000 1.165 110 D CA 0.827 54.814 54.000 -0.022 0.000 0.882 110 D CB 0.660 41.438 40.800 -0.036 0.000 1.201 110 D HN 0.117 nan 8.370 nan 0.000 0.443 111 T N 1.140 115.619 114.554 -0.125 0.000 2.817 111 T HA 0.416 4.783 4.350 0.028 0.000 0.293 111 T C -0.038 174.476 174.700 -0.310 0.000 0.964 111 T CA -0.509 61.479 62.100 -0.187 0.000 1.085 111 T CB 0.814 69.621 68.868 -0.100 0.000 0.921 111 T HN -0.014 nan 8.240 nan 0.000 0.502 112 V N 4.232 123.823 119.914 -0.539 0.000 2.709 112 V HA 0.508 4.645 4.120 0.028 0.000 0.308 112 V C -0.745 174.998 176.094 -0.584 0.000 1.062 112 V CA -1.007 60.851 62.300 -0.736 0.000 0.901 112 V CB 2.010 32.949 31.823 -1.473 0.000 1.003 112 V HN 0.661 nan 8.190 nan 0.000 0.425 113 L N 4.054 125.126 121.223 -0.251 0.000 2.287 113 L HA 0.954 5.311 4.340 0.028 0.000 0.287 113 L C 0.246 177.189 176.870 0.123 0.000 1.022 113 L CA 0.518 55.352 54.840 -0.009 0.000 0.814 113 L CB 0.942 43.085 42.059 0.139 0.000 1.217 113 L HN 0.791 nan 8.230 nan 0.000 0.420 114 G N 3.993 112.855 108.800 0.104 0.000 2.733 114 G HA2 0.426 4.403 3.960 0.028 0.000 0.288 114 G HA3 0.426 4.403 3.960 0.028 0.000 0.288 114 G C -1.219 173.285 174.900 -0.659 0.000 1.373 114 G CA -0.967 44.136 45.100 0.006 0.000 0.895 114 G HN 0.642 nan 8.290 nan 0.000 0.479 115 M N 1.774 120.935 119.600 -0.731 0.000 2.219 115 M HA 0.137 4.634 4.480 0.028 0.000 0.353 115 M C 0.613 176.624 176.300 -0.482 0.000 1.304 115 M CA -0.604 54.133 55.300 -0.939 0.000 1.115 115 M CB 0.334 32.738 32.600 -0.327 0.000 1.664 115 M HN 0.592 nan 8.290 nan 0.000 0.459 116 N N 4.536 122.927 118.700 -0.515 0.000 2.217 116 N HA -0.097 4.660 4.740 0.028 0.000 0.268 116 N C 0.656 175.994 175.510 -0.287 0.000 1.290 116 N CA 0.384 53.172 53.050 -0.438 0.000 0.831 116 N CB 0.472 38.485 38.487 -0.790 0.000 1.057 116 N HN 0.779 nan 8.380 nan 0.000 0.481 117 L N 2.346 123.430 121.223 -0.232 0.000 2.201 117 L HA -0.122 4.234 4.340 0.028 0.000 0.212 117 L C 1.883 178.675 176.870 -0.130 0.000 1.105 117 L CA 0.819 55.557 54.840 -0.171 0.000 0.775 117 L CB -0.363 41.581 42.059 -0.192 0.000 0.913 117 L HN 0.471 nan 8.230 nan 0.000 0.440 118 S N -1.870 113.752 115.700 -0.131 0.000 2.562 118 S HA -0.037 4.450 4.470 0.028 0.000 0.221 118 S C 1.375 176.047 174.600 0.120 0.000 0.975 118 S CA 0.369 58.550 58.200 -0.032 0.000 0.918 118 S CB -0.218 62.965 63.200 -0.029 0.000 0.772 118 S HN 0.563 nan 8.310 nan 0.000 0.531 119 H N -0.818 118.163 119.070 -0.148 0.000 2.652 119 H HA 0.320 4.892 4.556 0.027 0.000 0.274 119 H C 1.589 176.900 175.328 -0.028 0.000 1.021 119 H CA 0.171 56.157 56.048 -0.104 0.000 1.187 119 H CB 0.747 30.433 29.762 -0.125 0.000 1.505 119 H HN 0.493 nan 8.280 nan 0.000 0.530 120 G N 0.590 109.430 108.800 0.067 0.000 2.672 120 G HA2 -0.186 3.790 3.960 0.028 0.000 0.197 120 G HA3 -0.186 3.790 3.960 0.028 0.000 0.197 120 G C 0.741 175.662 174.900 0.036 0.000 0.995 120 G CA -0.366 44.770 45.100 0.060 0.000 0.754 120 G HN 0.515 nan 8.290 nan 0.000 0.505 121 G N 0.023 108.823 108.800 -0.001 0.000 2.559 121 G HA2 0.410 4.386 3.960 0.028 0.000 0.235 121 G HA3 0.410 4.386 3.960 0.028 0.000 0.235 121 G C -0.076 174.808 174.900 -0.027 0.000 1.266 121 G CA 0.277 45.406 45.100 0.049 0.000 0.847 121 G HN 0.466 nan 8.290 nan 0.000 0.583 122 H N 1.181 120.072 119.070 -0.298 0.000 2.505 122 H HA 0.131 4.703 4.556 0.028 0.000 0.355 122 H C 1.475 176.546 175.328 -0.428 0.000 1.179 122 H CA -0.801 54.949 56.048 -0.496 0.000 1.343 122 H CB 1.581 30.880 29.762 -0.771 0.000 1.501 122 H HN 0.327 nan 8.280 nan 0.000 0.569 123 L N 2.620 123.225 121.223 -1.030 0.000 2.021 123 L HA -0.243 4.114 4.340 0.028 0.000 0.215 123 L C 2.407 179.026 176.870 -0.419 0.000 1.074 123 L CA 2.568 57.005 54.840 -0.672 0.000 0.760 123 L CB -0.614 41.025 42.059 -0.700 0.000 0.889 123 L HN 0.850 nan 8.230 nan 0.000 0.433 124 T N -4.430 109.981 114.554 -0.239 0.000 3.215 124 T HA -0.041 4.326 4.350 0.028 0.000 0.254 124 T C 0.708 175.461 174.700 0.087 0.000 1.149 124 T CA 0.272 62.376 62.100 0.008 0.000 1.042 124 T CB -0.693 68.355 68.868 0.299 0.000 0.966 124 T HN 0.372 nan 8.240 nan 0.000 0.534 125 H N 0.890 119.840 119.070 -0.201 0.000 2.591 125 H HA 0.530 5.103 4.556 0.028 0.000 0.302 125 H C 1.565 176.235 175.328 -1.096 0.000 1.163 125 H CA -0.999 54.843 56.048 -0.344 0.000 1.049 125 H CB -0.169 29.555 29.762 -0.064 0.000 1.543 125 H HN 0.535 nan 8.280 nan 0.000 0.523 126 G N 0.172 108.150 108.800 -1.370 0.000 2.143 126 G HA2 -0.266 3.711 3.960 0.028 0.000 0.175 126 G HA3 -0.266 3.711 3.960 0.028 0.000 0.175 126 G C 0.443 174.984 174.900 -0.599 0.000 1.004 126 G CA 0.141 44.323 45.100 -1.531 0.000 0.671 126 G HN 0.532 nan 8.290 nan 0.000 0.512 127 S N 1.182 116.615 115.700 -0.445 0.000 2.552 127 S HA 0.390 4.876 4.470 0.028 0.000 0.289 127 S C 0.126 174.600 174.600 -0.209 0.000 1.304 127 S CA 0.052 58.087 58.200 -0.276 0.000 1.063 127 S CB 1.108 64.162 63.200 -0.244 0.000 0.848 127 S HN 0.192 nan 8.310 nan 0.000 0.499 128 P HA -0.024 nan 4.420 nan 0.000 0.230 128 P C 1.057 178.320 177.300 -0.062 0.000 1.158 128 P CA 0.768 63.815 63.100 -0.089 0.000 0.769 128 P CB -0.323 31.341 31.700 -0.060 0.000 0.807 129 V N -4.262 115.614 119.914 -0.063 0.000 3.542 129 V HA 0.267 4.404 4.120 0.028 0.000 0.296 129 V C 0.698 176.779 176.094 -0.022 0.000 1.364 129 V CA -0.363 61.920 62.300 -0.029 0.000 1.118 129 V CB -0.988 30.830 31.823 -0.009 0.000 0.972 129 V HN 0.016 nan 8.190 nan 0.000 0.430 130 N N 0.513 119.176 118.700 -0.062 0.000 2.384 130 N HA 0.240 4.997 4.740 0.028 0.000 0.301 130 N C 0.950 176.437 175.510 -0.038 0.000 1.133 130 N CA -0.164 52.864 53.050 -0.037 0.000 0.853 130 N CB 2.189 40.592 38.487 -0.140 0.000 1.241 130 N HN 0.199 nan 8.380 nan 0.000 0.502 131 F N 2.529 122.490 119.950 0.018 0.000 2.147 131 F HA -0.215 4.329 4.527 0.028 0.000 0.301 131 F C 2.255 178.088 175.800 0.055 0.000 1.084 131 F CA 1.676 59.698 58.000 0.037 0.000 1.268 131 F CB -0.989 38.056 39.000 0.075 0.000 1.009 131 F HN 0.459 nan 8.300 nan 0.000 0.486 132 S N 0.484 115.548 115.700 -1.060 0.000 2.356 132 S HA -0.074 4.412 4.470 0.028 0.000 0.223 132 S C 2.299 176.773 174.600 -0.209 0.000 1.032 132 S CA 1.027 58.834 58.200 -0.656 0.000 1.005 132 S CB -1.710 61.046 63.200 -0.740 0.000 0.867 132 S HN 0.573 nan 8.310 nan 0.000 0.449 133 G N 0.406 109.026 108.800 -0.301 0.000 2.572 133 G HA2 0.097 4.073 3.960 0.028 0.000 0.216 133 G HA3 0.097 4.073 3.960 0.028 0.000 0.216 133 G C 1.306 176.166 174.900 -0.067 0.000 1.133 133 G CA 0.663 45.678 45.100 -0.141 0.000 0.791 133 G HN 0.477 nan 8.290 nan 0.000 0.538 134 V N -0.211 119.654 119.914 -0.082 0.000 2.446 134 V HA -0.057 4.080 4.120 0.028 0.000 0.244 134 V C 2.768 178.810 176.094 -0.086 0.000 1.039 134 V CA 1.221 63.495 62.300 -0.044 0.000 1.045 134 V CB 0.018 31.844 31.823 0.005 0.000 0.681 134 V HN 0.213 nan 8.190 nan 0.000 0.459 135 Q N -0.999 118.682 119.800 -0.198 0.000 2.187 135 Q HA 0.030 4.387 4.340 0.028 0.000 0.199 135 Q C -0.135 175.402 176.000 -0.772 0.000 0.957 135 Q CA 1.031 56.550 55.803 -0.474 0.000 0.857 135 Q CB 0.233 28.500 28.738 -0.786 0.000 0.929 135 Q HN 0.652 nan 8.270 nan 0.000 0.453 136 Y N -0.955 119.309 120.300 -0.059 0.000 2.602 136 Y HA 0.310 4.876 4.550 0.027 0.000 0.342 136 Y C -0.027 175.827 175.900 -0.076 0.000 1.029 136 Y CA -1.838 56.188 58.100 -0.123 0.000 1.080 136 Y CB 0.688 39.047 38.460 -0.170 0.000 1.284 136 Y HN -0.168 nan 8.280 nan 0.000 0.485 137 N N 1.196 119.900 118.700 0.008 0.000 2.602 137 N HA 0.243 4.999 4.740 0.028 0.000 0.238 137 N C -1.785 173.666 175.510 -0.099 0.000 1.084 137 N CA -0.070 52.956 53.050 -0.039 0.000 0.952 137 N CB -0.211 38.231 38.487 -0.076 0.000 1.244 137 N HN 0.417 nan 8.380 nan 0.000 0.512 138 F N 2.797 122.675 119.950 -0.121 0.000 2.420 138 F HA 0.248 4.792 4.527 0.028 0.000 0.352 138 F C 0.646 176.340 175.800 -0.176 0.000 1.108 138 F CA -0.419 57.494 58.000 -0.146 0.000 1.162 138 F CB 0.819 39.733 39.000 -0.144 0.000 1.118 138 F HN 0.144 nan 8.300 nan 0.000 0.510 139 V N 1.121 120.978 119.914 -0.094 0.000 2.919 139 V HA 0.974 5.111 4.120 0.028 0.000 0.316 139 V C -0.541 175.515 176.094 -0.064 0.000 1.077 139 V CA -1.093 61.104 62.300 -0.171 0.000 0.977 139 V CB 1.390 32.926 31.823 -0.477 0.000 1.039 139 V HN 0.864 nan 8.190 nan 0.000 0.441 140 A N 2.584 125.354 122.820 -0.084 0.000 2.365 140 A HA 0.908 5.245 4.320 0.028 0.000 0.318 140 A C -0.926 176.622 177.584 -0.061 0.000 1.091 140 A CA -0.713 51.239 52.037 -0.142 0.000 0.763 140 A CB 1.308 20.185 19.000 -0.205 0.000 1.248 140 A HN 1.523 nan 8.150 nan 0.000 0.442 141 Y N 0.164 120.459 120.300 -0.008 0.000 2.496 141 Y HA 0.829 5.395 4.550 0.027 0.000 0.331 141 Y C 0.450 176.323 175.900 -0.045 0.000 1.140 141 Y CA -0.968 57.128 58.100 -0.007 0.000 1.166 141 Y CB 0.936 39.406 38.460 0.016 0.000 1.249 141 Y HN 0.768 nan 8.280 nan 0.000 0.479 142 G N 0.437 109.362 108.800 0.209 0.000 2.685 142 G HA2 0.583 4.559 3.960 0.028 0.000 0.298 142 G HA3 0.583 4.559 3.960 0.028 0.000 0.298 142 G C -0.987 174.126 174.900 0.356 0.000 1.277 142 G CA -0.711 44.540 45.100 0.251 0.000 0.986 142 G HN 1.100 nan 8.290 nan 0.000 0.487 143 V N -1.717 118.483 119.914 0.476 0.000 2.863 143 V HA 0.483 4.620 4.120 0.028 0.000 0.307 143 V C 0.276 176.559 176.094 0.316 0.000 1.061 143 V CA -1.108 61.366 62.300 0.290 0.000 1.024 143 V CB 1.709 33.692 31.823 0.266 0.000 1.049 143 V HN 0.693 nan 8.190 nan 0.000 0.471 144 D N 3.042 123.564 120.400 0.203 0.000 2.455 144 D HA 0.129 4.786 4.640 0.028 0.000 0.241 144 D C -1.772 174.589 176.300 0.102 0.000 1.138 144 D CA -0.994 53.078 54.000 0.121 0.000 0.877 144 D CB 1.977 42.803 40.800 0.044 0.000 1.187 144 D HN 0.465 nan 8.370 nan 0.000 0.451 145 P HA -0.034 nan 4.420 nan 0.000 0.226 145 P C 0.404 177.589 177.300 -0.192 0.000 1.153 145 P CA 0.881 63.820 63.100 -0.267 0.000 0.777 145 P CB 0.487 31.810 31.700 -0.629 0.000 0.794 146 E N -1.495 118.559 120.200 -0.244 0.000 2.175 146 E HA -0.033 4.334 4.350 0.028 0.000 0.195 146 E C 1.942 178.224 176.600 -0.531 0.000 0.934 146 E CA 1.313 57.526 56.400 -0.312 0.000 0.870 146 E CB -0.926 28.674 29.700 -0.167 0.000 0.838 146 E HN 0.209 nan 8.360 nan 0.000 0.474 147 T N -2.640 111.700 114.554 -0.357 0.000 3.054 147 T HA -0.044 4.322 4.350 0.028 0.000 0.259 147 T C 0.153 174.717 174.700 -0.226 0.000 1.092 147 T CA 0.807 62.755 62.100 -0.254 0.000 1.121 147 T CB -0.399 68.425 68.868 -0.073 0.000 0.912 147 T HN 0.337 nan 8.240 nan 0.000 0.489 148 H N -0.756 118.362 119.070 0.080 0.000 2.921 148 H HA -0.098 4.475 4.556 0.028 0.000 0.281 148 H C -0.458 174.993 175.328 0.204 0.000 1.165 148 H CA 0.182 56.299 56.048 0.116 0.000 1.151 148 H CB -2.513 27.292 29.762 0.072 0.000 1.311 148 H HN 0.353 nan 8.280 nan 0.000 0.361 149 V N 1.306 121.368 119.914 0.246 0.000 2.481 149 V HA 0.158 4.295 4.120 0.028 0.000 0.286 149 V C 1.310 177.554 176.094 0.249 0.000 1.042 149 V CA -0.621 61.872 62.300 0.322 0.000 0.928 149 V CB 1.460 33.413 31.823 0.217 0.000 0.986 149 V HN 0.220 nan 8.190 nan 0.000 0.462 150 I N 3.728 124.419 120.570 0.202 0.000 2.996 150 I HA -0.099 4.088 4.170 0.028 0.000 0.310 150 I C 0.711 176.675 176.117 -0.255 0.000 1.225 150 I CA 0.696 61.901 61.300 -0.158 0.000 1.442 150 I CB 0.050 37.724 38.000 -0.542 0.000 1.334 150 I HN 0.649 nan 8.210 nan 0.000 0.550 151 D N 7.086 127.398 120.400 -0.147 0.000 2.393 151 D HA 0.042 4.699 4.640 0.028 0.000 0.232 151 D C 0.581 176.743 176.300 -0.231 0.000 1.192 151 D CA -0.054 53.896 54.000 -0.084 0.000 0.882 151 D CB 0.432 41.254 40.800 0.036 0.000 1.038 151 D HN 0.344 nan 8.370 nan 0.000 0.499 152 Y N 1.574 121.796 120.300 -0.131 0.000 2.421 152 Y HA -0.112 4.455 4.550 0.027 0.000 0.292 152 Y C 1.960 177.746 175.900 -0.189 0.000 1.136 152 Y CA 0.651 58.598 58.100 -0.255 0.000 1.255 152 Y CB 0.258 38.555 38.460 -0.272 0.000 0.991 152 Y HN 0.388 nan 8.280 nan 0.000 0.552 153 D N -0.231 120.177 120.400 0.012 0.000 2.183 153 D HA -0.160 4.497 4.640 0.028 0.000 0.203 153 D C 1.574 177.866 176.300 -0.013 0.000 0.969 153 D CA 1.331 55.329 54.000 -0.004 0.000 0.842 153 D CB -0.229 40.577 40.800 0.011 0.000 0.957 153 D HN 0.392 nan 8.370 nan 0.000 0.484 154 D N 0.465 120.858 120.400 -0.011 0.000 2.097 154 D HA -0.123 4.534 4.640 0.028 0.000 0.197 154 D C 2.138 178.444 176.300 0.011 0.000 0.984 154 D CA 0.620 54.635 54.000 0.025 0.000 0.826 154 D CB 0.121 40.965 40.800 0.074 0.000 0.973 154 D HN -0.098 nan 8.370 nan 0.000 0.460 155 V N 0.552 120.398 119.914 -0.114 0.000 2.324 155 V HA -0.265 3.872 4.120 0.028 0.000 0.250 155 V C 2.622 178.664 176.094 -0.086 0.000 1.060 155 V CA 2.168 64.341 62.300 -0.212 0.000 1.042 155 V CB -0.642 30.795 31.823 -0.643 0.000 0.650 155 V HN 0.230 nan 8.190 nan 0.000 0.450 156 R N -0.033 120.416 120.500 -0.083 0.000 2.066 156 R HA -0.200 4.157 4.340 0.028 0.000 0.232 156 R C 2.459 178.754 176.300 -0.008 0.000 1.131 156 R CA 1.963 58.039 56.100 -0.041 0.000 0.955 156 R CB -0.298 29.977 30.300 -0.042 0.000 0.851 156 R HN 0.678 nan 8.270 nan 0.000 0.432 157 E N 0.221 120.421 120.200 -0.001 0.000 2.077 157 E HA -0.208 4.159 4.350 0.028 0.000 0.193 157 E C 1.585 178.193 176.600 0.014 0.000 0.989 157 E CA 1.173 57.574 56.400 0.002 0.000 0.800 157 E CB 0.194 29.899 29.700 0.008 0.000 0.746 157 E HN 0.142 nan 8.360 nan 0.000 0.452 158 K N 0.285 120.728 120.400 0.071 0.000 2.057 158 K HA -0.111 4.226 4.320 0.028 0.000 0.207 158 K C 2.102 178.801 176.600 0.165 0.000 1.049 158 K CA 1.108 57.498 56.287 0.172 0.000 0.931 158 K CB -0.555 32.091 32.500 0.244 0.000 0.714 158 K HN 0.204 nan 8.250 nan 0.000 0.440 159 A N 1.641 124.524 122.820 0.106 0.000 1.908 159 A HA -0.188 4.149 4.320 0.028 0.000 0.218 159 A C 2.253 179.861 177.584 0.040 0.000 1.181 159 A CA 1.580 53.665 52.037 0.080 0.000 0.627 159 A CB -0.400 18.633 19.000 0.055 0.000 0.818 159 A HN 0.269 nan 8.150 nan 0.000 0.445 160 R N -1.445 119.060 120.500 0.009 0.000 2.115 160 R HA 0.008 4.364 4.340 0.028 0.000 0.226 160 R C 2.099 178.371 176.300 -0.047 0.000 1.100 160 R CA 1.160 57.251 56.100 -0.015 0.000 0.980 160 R CB -0.375 29.913 30.300 -0.019 0.000 0.875 160 R HN 0.499 nan 8.270 nan 0.000 0.445 161 L N 0.030 121.194 121.223 -0.099 0.000 2.023 161 L HA -0.102 4.255 4.340 0.028 0.000 0.205 161 L C 1.804 178.530 176.870 -0.239 0.000 1.073 161 L CA 1.893 56.600 54.840 -0.221 0.000 0.745 161 L CB -0.330 41.497 42.059 -0.386 0.000 0.900 161 L HN 0.182 nan 8.230 nan 0.000 0.435 162 H N 0.158 119.229 119.070 0.001 0.000 2.544 162 H HA 0.227 4.800 4.556 0.028 0.000 0.269 162 H C 0.053 175.372 175.328 -0.015 0.000 0.970 162 H CA 0.155 56.199 56.048 -0.007 0.000 1.219 162 H CB 0.194 29.951 29.762 -0.008 0.000 1.421 162 H HN 0.178 nan 8.280 nan 0.000 0.555 163 R N 0.616 121.162 120.500 0.078 0.000 3.127 163 R HA -0.104 4.253 4.340 0.028 0.000 0.247 163 R C -2.583 173.735 176.300 0.029 0.000 0.896 163 R CA 0.031 56.154 56.100 0.038 0.000 0.624 163 R CB -2.190 28.120 30.300 0.017 0.000 1.154 163 R HN 0.430 nan 8.270 nan 0.000 0.474 164 P HA 0.057 nan 4.420 nan 0.000 0.271 164 P C 0.619 177.908 177.300 -0.018 0.000 1.218 164 P CA -0.193 62.894 63.100 -0.022 0.000 0.780 164 P CB 0.826 32.510 31.700 -0.027 0.000 0.901 165 K N 1.504 121.880 120.400 -0.040 0.000 2.228 165 K HA 0.108 4.444 4.320 0.028 0.000 0.202 165 K C 0.516 177.153 176.600 0.062 0.000 1.051 165 K CA 0.680 56.972 56.287 0.009 0.000 0.960 165 K CB 0.111 32.606 32.500 -0.008 0.000 0.743 165 K HN 0.383 nan 8.250 nan 0.000 0.458 166 L N 1.463 122.675 121.223 -0.019 0.000 2.455 166 L HA 0.444 4.801 4.340 0.028 0.000 0.264 166 L C -1.520 175.348 176.870 -0.002 0.000 0.968 166 L CA -0.769 54.081 54.840 0.017 0.000 0.827 166 L CB 1.927 43.933 42.059 -0.088 0.000 1.317 166 L HN -0.023 nan 8.230 nan 0.000 0.407 167 I N 4.482 125.110 120.570 0.096 0.000 2.378 167 I HA 0.378 4.564 4.170 0.028 0.000 0.291 167 I C -0.405 175.787 176.117 0.124 0.000 0.992 167 I CA -0.804 60.578 61.300 0.137 0.000 1.154 167 I CB 2.054 40.185 38.000 0.219 0.000 1.315 167 I HN 0.199 nan 8.210 nan 0.000 0.448 168 V N 5.690 125.667 119.914 0.106 0.000 2.427 168 V HA 0.708 4.844 4.120 0.028 0.000 0.286 168 V C 0.306 176.365 176.094 -0.058 0.000 1.034 168 V CA -0.386 61.916 62.300 0.002 0.000 0.893 168 V CB 1.401 33.186 31.823 -0.062 0.000 0.982 168 V HN 0.849 nan 8.190 nan 0.000 0.452 169 A N 4.008 126.685 122.820 -0.238 0.000 2.380 169 A HA 1.065 5.401 4.320 0.028 0.000 0.315 169 A C -0.058 177.438 177.584 -0.146 0.000 1.101 169 A CA -0.035 51.740 52.037 -0.437 0.000 0.771 169 A CB 1.673 19.997 19.000 -1.126 0.000 1.287 169 A HN 2.479 nan 8.150 nan 0.000 0.436 170 A N -1.017 121.791 122.820 -0.019 0.000 2.435 170 A HA 0.576 4.912 4.320 0.028 0.000 0.686 170 A C -0.340 177.361 177.584 0.194 0.000 0.139 170 A CA -0.014 52.102 52.037 0.132 0.000 0.029 170 A CB -1.457 17.621 19.000 0.129 0.000 3.972 170 A HN 2.964 nan 8.150 nan 0.000 0.548 171 A N -0.611 122.339 122.820 0.217 0.000 2.609 171 A HA 0.969 5.306 4.320 0.028 0.000 0.291 171 A C 0.585 178.234 177.584 0.109 0.000 1.096 171 A CA 0.701 52.847 52.037 0.182 0.000 0.684 171 A CB 0.593 19.691 19.000 0.163 0.000 1.282 171 A HN 2.469 nan 8.150 nan 0.000 0.412 172 S N -0.894 114.822 115.700 0.027 0.000 2.512 172 S HA 0.505 4.992 4.470 0.028 0.000 0.216 172 S C 0.648 175.029 174.600 -0.364 0.000 1.006 172 S CA 0.752 58.849 58.200 -0.171 0.000 0.915 172 S CB 0.613 63.892 63.200 0.131 0.000 0.824 172 S HN 2.126 nan 8.310 nan 0.000 0.497 173 A N 0.572 123.314 122.820 -0.129 0.000 3.106 173 A HA 0.537 4.873 4.320 0.028 0.000 0.227 173 A C -0.926 176.684 177.584 0.043 0.000 0.920 173 A CA -0.396 51.583 52.037 -0.097 0.000 1.088 173 A CB -0.014 18.945 19.000 -0.067 0.000 1.233 173 A HN 0.439 nan 8.150 nan 0.000 0.503 174 Y N 1.822 122.077 120.300 -0.074 0.000 2.345 174 Y HA 0.528 5.094 4.550 0.027 0.000 0.331 174 Y C -2.156 173.747 175.900 0.005 0.000 0.959 174 Y CA -2.273 55.828 58.100 0.003 0.000 1.204 174 Y CB 2.145 40.648 38.460 0.072 0.000 1.135 174 Y HN 0.252 nan 8.280 nan 0.000 0.477 175 P HA 0.072 nan 4.420 nan 0.000 0.249 175 P C -0.161 176.941 177.300 -0.331 0.000 1.229 175 P CA 0.619 63.546 63.100 -0.288 0.000 0.788 175 P CB 0.533 32.106 31.700 -0.212 0.000 1.072 176 R N -0.044 120.050 120.500 -0.676 0.000 2.828 176 R HA 0.481 4.838 4.340 0.028 0.000 0.264 176 R C 0.518 176.785 176.300 -0.055 0.000 1.022 176 R CA -1.543 54.325 56.100 -0.388 0.000 1.021 176 R CB 0.457 30.519 30.300 -0.397 0.000 1.163 176 R HN 0.022 nan 8.270 nan 0.000 0.494 177 I N 2.139 122.730 120.570 0.036 0.000 2.710 177 I HA 0.008 4.195 4.170 0.028 0.000 0.286 177 I C 0.522 176.754 176.117 0.193 0.000 1.181 177 I CA 0.449 61.772 61.300 0.039 0.000 1.430 177 I CB 0.325 38.193 38.000 -0.221 0.000 1.367 177 I HN 0.237 nan 8.210 nan 0.000 0.577 178 I N 5.481 126.157 120.570 0.177 0.000 2.353 178 I HA 0.115 4.302 4.170 0.028 0.000 0.293 178 I C 0.164 176.044 176.117 -0.396 0.000 0.992 178 I CA -0.348 60.976 61.300 0.040 0.000 1.268 178 I CB 1.014 38.989 38.000 -0.042 0.000 1.387 178 I HN 0.479 nan 8.210 nan 0.000 0.478 179 D N 6.360 126.707 120.400 -0.087 0.000 2.468 179 D HA 0.151 4.807 4.640 0.028 0.000 0.218 179 D C 0.710 176.953 176.300 -0.095 0.000 1.155 179 D CA -0.012 53.833 54.000 -0.259 0.000 0.924 179 D CB 0.386 40.901 40.800 -0.475 0.000 1.029 179 D HN 0.350 nan 8.370 nan 0.000 0.515 180 F N 1.751 121.716 119.950 0.026 0.000 2.259 180 F HA -0.073 4.471 4.527 0.028 0.000 0.298 180 F C 2.516 178.125 175.800 -0.318 0.000 1.088 180 F CA 0.468 58.464 58.000 -0.006 0.000 1.358 180 F CB -0.045 38.966 39.000 0.019 0.000 1.040 180 F HN 0.423 nan 8.300 nan 0.000 0.505 181 A N 0.640 123.072 122.820 -0.647 0.000 1.883 181 A HA -0.220 4.117 4.320 0.028 0.000 0.217 181 A C 2.202 179.665 177.584 -0.202 0.000 1.186 181 A CA 1.719 53.380 52.037 -0.626 0.000 0.624 181 A CB -0.591 18.082 19.000 -0.545 0.000 0.822 181 A HN 0.298 nan 8.150 nan 0.000 0.444 182 K N -1.618 118.645 120.400 -0.229 0.000 2.057 182 K HA -0.081 4.256 4.320 0.028 0.000 0.206 182 K C 1.688 178.217 176.600 -0.119 0.000 1.050 182 K CA 1.427 57.572 56.287 -0.238 0.000 0.935 182 K CB -0.335 31.844 32.500 -0.534 0.000 0.715 182 K HN 0.461 nan 8.250 nan 0.000 0.439 183 F N 1.195 121.158 119.950 0.023 0.000 2.095 183 F HA -0.214 4.330 4.527 0.029 0.000 0.298 183 F C 2.610 178.455 175.800 0.074 0.000 1.104 183 F CA 1.372 59.420 58.000 0.080 0.000 1.232 183 F CB -0.243 38.850 39.000 0.155 0.000 0.987 183 F HN -0.057 nan 8.300 nan 0.000 0.475 184 R N 0.882 121.535 120.500 0.254 0.000 2.081 184 R HA -0.168 4.189 4.340 0.028 0.000 0.235 184 R C 2.069 178.444 176.300 0.125 0.000 1.131 184 R CA 1.818 58.036 56.100 0.197 0.000 0.960 184 R CB -0.807 29.631 30.300 0.230 0.000 0.856 184 R HN 0.421 nan 8.270 nan 0.000 0.436 185 E N -0.280 119.962 120.200 0.069 0.000 2.085 185 E HA -0.184 4.183 4.350 0.028 0.000 0.194 185 E C 1.855 178.470 176.600 0.025 0.000 0.994 185 E CA 1.628 58.047 56.400 0.031 0.000 0.801 185 E CB -0.119 29.573 29.700 -0.013 0.000 0.743 185 E HN 0.435 nan 8.360 nan 0.000 0.453 186 I N 0.771 121.352 120.570 0.018 0.000 2.202 186 I HA -0.224 3.962 4.170 0.028 0.000 0.242 186 I C 2.623 178.771 176.117 0.053 0.000 1.091 186 I CA 0.905 62.212 61.300 0.012 0.000 1.368 186 I CB -0.371 37.608 38.000 -0.035 0.000 1.058 186 I HN 0.153 nan 8.210 nan 0.000 0.410 187 A N 0.755 123.637 122.820 0.105 0.000 1.892 187 A HA -0.291 4.046 4.320 0.028 0.000 0.218 187 A C 1.949 179.579 177.584 0.076 0.000 1.188 187 A CA 2.422 54.530 52.037 0.119 0.000 0.631 187 A CB -0.737 18.379 19.000 0.194 0.000 0.822 187 A HN 0.368 nan 8.150 nan 0.000 0.447 188 D N -0.944 119.503 120.400 0.078 0.000 2.144 188 D HA -0.135 4.521 4.640 0.028 0.000 0.199 188 D C 1.891 178.205 176.300 0.023 0.000 0.984 188 D CA 1.391 55.422 54.000 0.051 0.000 0.834 188 D CB -0.373 40.461 40.800 0.056 0.000 0.955 188 D HN 0.750 nan 8.370 nan 0.000 0.465 189 E N 0.372 120.584 120.200 0.021 0.000 2.077 189 E HA -0.150 4.217 4.350 0.028 0.000 0.193 189 E C 1.767 178.369 176.600 0.003 0.000 0.989 189 E CA 1.290 57.694 56.400 0.008 0.000 0.800 189 E CB 0.271 29.972 29.700 0.003 0.000 0.746 189 E HN 0.233 nan 8.360 nan 0.000 0.452 190 V N -3.256 116.663 119.914 0.007 0.000 3.621 190 V HA 0.418 4.555 4.120 0.028 0.000 0.285 190 V C 1.012 177.099 176.094 -0.012 0.000 1.346 190 V CA 0.395 62.695 62.300 0.001 0.000 1.104 190 V CB 0.031 31.861 31.823 0.012 0.000 0.913 190 V HN 0.283 nan 8.190 nan 0.000 0.432 191 G N 0.489 109.276 108.800 -0.022 0.000 2.272 191 G HA2 0.011 3.988 3.960 0.028 0.000 0.280 191 G HA3 0.011 3.988 3.960 0.028 0.000 0.280 191 G C 0.182 175.015 174.900 -0.111 0.000 1.067 191 G CA 0.414 45.475 45.100 -0.065 0.000 0.902 191 G HN 1.667 nan 8.290 nan 0.000 0.500 192 A N -0.555 122.224 122.820 -0.070 0.000 2.306 192 A HA 0.836 5.173 4.320 0.028 0.000 0.330 192 A C 0.043 177.564 177.584 -0.104 0.000 1.146 192 A CA -0.820 51.182 52.037 -0.058 0.000 0.827 192 A CB 0.879 19.900 19.000 0.035 0.000 1.178 192 A HN 0.555 nan 8.150 nan 0.000 0.490 193 Y N -0.006 120.258 120.300 -0.059 0.000 2.379 193 Y HA 0.347 4.914 4.550 0.028 0.000 0.337 193 Y C 0.300 176.290 175.900 0.150 0.000 1.238 193 Y CA 0.417 58.449 58.100 -0.113 0.000 1.405 193 Y CB 0.682 39.085 38.460 -0.095 0.000 1.310 193 Y HN 0.549 nan 8.280 nan 0.000 0.569 194 L N 4.944 126.505 121.223 0.562 0.000 2.325 194 L HA 0.508 4.865 4.340 0.028 0.000 0.281 194 L C -0.867 176.197 176.870 0.323 0.000 1.004 194 L CA -0.795 54.269 54.840 0.373 0.000 0.823 194 L CB 1.127 43.366 42.059 0.300 0.000 1.236 194 L HN 0.727 nan 8.230 nan 0.000 0.415 195 M N 5.782 125.514 119.600 0.219 0.000 2.227 195 M HA 0.607 5.103 4.480 0.028 0.000 0.335 195 M C -1.719 174.590 176.300 0.015 0.000 1.053 195 M CA -0.608 54.788 55.300 0.160 0.000 0.973 195 M CB 1.573 34.255 32.600 0.137 0.000 1.623 195 M HN 0.423 nan 8.290 nan 0.000 0.434 196 V N 4.290 124.174 119.914 -0.049 0.000 2.384 196 V HA 0.274 4.410 4.120 0.028 0.000 0.287 196 V C -0.663 175.365 176.094 -0.111 0.000 1.020 196 V CA -0.570 61.648 62.300 -0.136 0.000 0.850 196 V CB 1.598 33.217 31.823 -0.340 0.000 0.987 196 V HN 0.772 nan 8.190 nan 0.000 0.436 197 D N 5.689 126.052 120.400 -0.061 0.000 2.456 197 D HA 0.246 4.902 4.640 0.028 0.000 0.219 197 D C 0.787 177.087 176.300 -0.001 0.000 1.126 197 D CA -0.452 53.541 54.000 -0.012 0.000 0.890 197 D CB 1.108 41.981 40.800 0.121 0.000 1.025 197 D HN 0.600 nan 8.370 nan 0.000 0.511 198 M N 1.705 121.259 119.600 -0.077 0.000 2.530 198 M HA 0.356 4.853 4.480 0.028 0.000 0.231 198 M C 1.395 177.657 176.300 -0.062 0.000 1.180 198 M CA -0.371 54.890 55.300 -0.066 0.000 0.985 198 M CB 0.629 33.140 32.600 -0.148 0.000 1.623 198 M HN 0.140 nan 8.290 nan 0.000 0.475 199 A N 1.263 124.041 122.820 -0.070 0.000 1.896 199 A HA -0.248 4.089 4.320 0.028 0.000 0.220 199 A C 2.101 179.603 177.584 -0.136 0.000 1.206 199 A CA 2.174 54.128 52.037 -0.138 0.000 0.647 199 A CB -1.391 17.498 19.000 -0.186 0.000 0.828 199 A HN 0.755 nan 8.150 nan 0.000 0.455 200 H N -0.543 118.487 119.070 -0.065 0.000 2.389 200 H HA -0.035 4.539 4.556 0.030 0.000 0.299 200 H C 1.877 177.091 175.328 -0.189 0.000 1.081 200 H CA 1.789 57.816 56.048 -0.035 0.000 1.345 200 H CB -0.005 29.858 29.762 0.169 0.000 1.393 200 H HN 0.734 nan 8.280 nan 0.000 0.520 201 I N -2.811 117.758 120.570 -0.002 0.000 4.018 201 I HA 0.348 4.535 4.170 0.028 0.000 0.337 201 I C 2.217 178.330 176.117 -0.007 0.000 1.327 201 I CA 0.201 61.464 61.300 -0.061 0.000 1.100 201 I CB 0.205 38.137 38.000 -0.114 0.000 1.025 201 I HN -0.097 nan 8.210 nan 0.000 0.396 202 A N 2.261 125.083 122.820 0.002 0.000 1.908 202 A HA -0.078 4.258 4.320 0.028 0.000 0.218 202 A C 2.360 180.126 177.584 0.302 0.000 1.181 202 A CA 2.071 54.173 52.037 0.109 0.000 0.627 202 A CB -1.462 17.546 19.000 0.012 0.000 0.818 202 A HN 0.538 nan 8.150 nan 0.000 0.445 203 G N -0.177 108.771 108.800 0.247 0.000 2.418 203 G HA2 -0.172 3.805 3.960 0.028 0.000 0.217 203 G HA3 -0.172 3.805 3.960 0.028 0.000 0.217 203 G C 1.528 176.628 174.900 0.333 0.000 1.158 203 G CA 1.081 46.428 45.100 0.413 0.000 0.771 203 G HN 0.464 nan 8.290 nan 0.000 0.545 204 L N 0.216 121.546 121.223 0.179 0.000 2.093 204 L HA -0.050 4.306 4.340 0.028 0.000 0.208 204 L C 2.959 179.968 176.870 0.232 0.000 1.085 204 L CA 0.311 55.247 54.840 0.161 0.000 0.755 204 L CB -0.682 41.466 42.059 0.148 0.000 0.904 204 L HN 0.067 nan 8.230 nan 0.000 0.435 205 V N 0.635 120.714 119.914 0.275 0.000 2.287 205 V HA -0.319 3.817 4.120 0.028 0.000 0.248 205 V C 2.853 179.097 176.094 0.251 0.000 1.053 205 V CA 1.969 64.465 62.300 0.328 0.000 1.027 205 V CB -0.946 31.107 31.823 0.383 0.000 0.646 205 V HN 0.494 nan 8.190 nan 0.000 0.447 206 A N -0.254 122.691 122.820 0.210 0.000 1.978 206 A HA -0.061 4.276 4.320 0.028 0.000 0.220 206 A C 2.176 179.785 177.584 0.042 0.000 1.170 206 A CA 1.978 53.945 52.037 -0.116 0.000 0.636 206 A CB -0.534 18.324 19.000 -0.236 0.000 0.810 206 A HN 0.633 nan 8.150 nan 0.000 0.448 207 A N -2.023 120.906 122.820 0.181 0.000 2.275 207 A HA 0.440 4.777 4.320 0.028 0.000 0.212 207 A C 1.673 179.319 177.584 0.103 0.000 1.201 207 A CA 1.065 53.198 52.037 0.160 0.000 0.843 207 A CB -0.813 18.271 19.000 0.141 0.000 0.873 207 A HN 1.871 nan 8.150 nan 0.000 0.492 208 G N -0.933 107.935 108.800 0.112 0.000 2.147 208 G HA2 -0.243 3.734 3.960 0.028 0.000 0.244 208 G HA3 -0.243 3.734 3.960 0.028 0.000 0.244 208 G C 0.555 175.520 174.900 0.109 0.000 1.005 208 G CA 0.557 45.721 45.100 0.106 0.000 0.713 208 G HN 0.521 nan 8.290 nan 0.000 0.515 209 L N -0.501 120.800 121.223 0.131 0.000 2.616 209 L HA 0.372 4.728 4.340 0.028 0.000 0.229 209 L C 0.987 177.956 176.870 0.166 0.000 1.110 209 L CA -0.173 54.734 54.840 0.113 0.000 0.884 209 L CB 0.266 42.371 42.059 0.077 0.000 1.115 209 L HN 0.385 nan 8.230 nan 0.000 0.481 210 H N 0.626 119.775 119.070 0.132 0.000 2.717 210 H HA 0.369 4.942 4.556 0.028 0.000 0.366 210 H C -2.623 172.832 175.328 0.211 0.000 1.132 210 H CA -2.015 54.134 56.048 0.168 0.000 1.180 210 H CB 2.653 32.540 29.762 0.207 0.000 1.678 210 H HN -0.252 nan 8.280 nan 0.000 0.537 211 P HA -0.063 nan 4.420 nan 0.000 0.265 211 P C -0.147 177.531 177.300 0.629 0.000 1.187 211 P CA 0.116 63.425 63.100 0.349 0.000 0.766 211 P CB 0.476 32.310 31.700 0.223 0.000 0.820 212 N N 4.177 123.143 118.700 0.444 0.000 2.442 212 N HA 0.081 4.837 4.740 0.028 0.000 0.265 212 N C -1.474 174.211 175.510 0.292 0.000 1.138 212 N CA -2.091 51.159 53.050 0.335 0.000 0.956 212 N CB 0.413 39.035 38.487 0.225 0.000 1.067 212 N HN 0.231 nan 8.380 nan 0.000 0.474 213 P HA -0.050 nan 4.420 nan 0.000 0.229 213 P C 1.371 178.588 177.300 -0.138 0.000 1.160 213 P CA 0.307 63.143 63.100 -0.440 0.000 0.777 213 P CB 0.514 31.485 31.700 -1.215 0.000 0.814 214 V N 2.049 121.906 119.914 -0.095 0.000 2.278 214 V HA -0.181 3.956 4.120 0.028 0.000 0.251 214 V C -0.260 175.759 176.094 -0.126 0.000 1.062 214 V CA 2.719 64.965 62.300 -0.091 0.000 1.038 214 V CB -2.512 29.290 31.823 -0.035 0.000 0.646 214 V HN 0.218 nan 8.190 nan 0.000 0.447 215 P HA -0.082 nan 4.420 nan 0.000 0.226 215 P C 0.841 177.872 177.300 -0.449 0.000 1.153 215 P CA 1.323 64.205 63.100 -0.363 0.000 0.777 215 P CB -0.066 31.319 31.700 -0.525 0.000 0.794 216 Y N -1.015 119.258 120.300 -0.045 0.000 2.524 216 Y HA 0.429 4.995 4.550 0.027 0.000 0.270 216 Y C 1.359 177.187 175.900 -0.121 0.000 1.094 216 Y CA -0.341 57.738 58.100 -0.036 0.000 1.276 216 Y CB -0.408 38.103 38.460 0.086 0.000 1.130 216 Y HN -0.200 nan 8.280 nan 0.000 0.536 217 A N -0.488 122.313 122.820 -0.033 0.000 2.312 217 A HA 0.387 4.724 4.320 0.028 0.000 0.326 217 A C -0.056 177.394 177.584 -0.223 0.000 1.172 217 A CA -0.449 51.529 52.037 -0.099 0.000 0.821 217 A CB 0.284 19.239 19.000 -0.075 0.000 1.166 217 A HN 0.457 nan 8.150 nan 0.000 0.493 218 H N 0.977 119.968 119.070 -0.132 0.000 2.387 218 H HA 0.069 4.641 4.556 0.027 0.000 0.299 218 H C -0.641 174.173 175.328 -0.857 0.000 1.090 218 H CA 2.159 57.931 56.048 -0.460 0.000 1.332 218 H CB -0.086 29.252 29.762 -0.707 0.000 1.386 218 H HN 0.576 nan 8.280 nan 0.000 0.516 219 F N -0.563 119.408 119.950 0.034 0.000 2.556 219 F HA 0.478 5.021 4.527 0.027 0.000 0.314 219 F C -0.895 174.855 175.800 -0.083 0.000 1.106 219 F CA -1.206 56.765 58.000 -0.048 0.000 0.911 219 F CB 1.970 40.900 39.000 -0.116 0.000 1.190 219 F HN -0.342 nan 8.300 nan 0.000 0.448 220 V N 1.810 121.754 119.914 0.051 0.000 2.444 220 V HA 0.581 4.717 4.120 0.028 0.000 0.294 220 V C -0.249 175.789 176.094 -0.093 0.000 1.022 220 V CA -0.710 61.541 62.300 -0.081 0.000 0.850 220 V CB 1.888 33.597 31.823 -0.190 0.000 0.992 220 V HN 0.887 nan 8.190 nan 0.000 0.426 221 T N 0.799 115.291 114.554 -0.103 0.000 2.945 221 T HA 0.841 5.208 4.350 0.028 0.000 0.286 221 T C -0.304 174.308 174.700 -0.147 0.000 1.025 221 T CA -0.680 61.352 62.100 -0.112 0.000 1.039 221 T CB 2.156 70.967 68.868 -0.095 0.000 1.068 221 T HN 0.729 nan 8.240 nan 0.000 0.497 222 T N 0.512 114.978 114.554 -0.146 0.000 2.830 222 T HA 0.570 4.937 4.350 0.028 0.000 0.322 222 T C -0.633 173.980 174.700 -0.145 0.000 1.501 222 T CA -0.410 61.591 62.100 -0.165 0.000 1.036 222 T CB 1.341 70.072 68.868 -0.228 0.000 1.379 222 T HN 1.182 nan 8.240 nan 0.000 0.493 223 T N 0.263 114.689 114.554 -0.212 0.000 2.882 223 T HA 0.415 4.782 4.350 0.028 0.000 0.287 223 T C 1.558 176.148 174.700 -0.183 0.000 1.014 223 T CA 0.228 62.156 62.100 -0.287 0.000 1.049 223 T CB 0.984 69.396 68.868 -0.760 0.000 1.001 223 T HN 0.777 nan 8.240 nan 0.000 0.525 224 T N -2.069 112.463 114.554 -0.036 0.000 3.051 224 T HA 0.036 4.403 4.350 0.028 0.000 0.255 224 T C 1.129 175.880 174.700 0.085 0.000 1.085 224 T CA 0.205 62.366 62.100 0.102 0.000 1.109 224 T CB -0.555 68.400 68.868 0.145 0.000 0.921 224 T HN 0.900 nan 8.240 nan 0.000 0.488 225 H N 1.328 120.397 119.070 -0.001 0.000 2.344 225 H HA 0.557 5.132 4.556 0.031 0.000 0.333 225 H C 0.563 175.867 175.328 -0.039 0.000 1.607 225 H CA -0.364 55.672 56.048 -0.021 0.000 1.455 225 H CB 0.462 30.196 29.762 -0.047 0.000 1.716 225 H HN 0.176 nan 8.280 nan 0.000 0.646 226 K N -2.080 118.313 120.400 -0.012 0.000 5.819 226 K HA -0.225 4.112 4.320 0.028 0.000 0.277 226 K C 1.524 178.104 176.600 -0.035 0.000 1.628 226 K CA 1.239 57.454 56.287 -0.120 0.000 0.771 226 K CB -1.834 30.461 32.500 -0.342 0.000 0.815 226 K HN 0.813 nan 8.250 nan 0.000 0.531 227 T N 0.152 114.657 114.554 -0.082 0.000 2.915 227 T HA -0.076 4.291 4.350 0.028 0.000 0.269 227 T C 1.696 176.555 174.700 0.265 0.000 1.071 227 T CA 1.547 63.665 62.100 0.030 0.000 1.132 227 T CB -0.050 68.739 68.868 -0.132 0.000 0.878 227 T HN 0.325 nan 8.240 nan 0.000 0.479 228 L N 1.117 122.468 121.223 0.214 0.000 2.362 228 L HA 0.313 4.669 4.340 0.028 0.000 0.219 228 L C 1.633 178.658 176.870 0.259 0.000 1.134 228 L CA 1.050 56.062 54.840 0.286 0.000 0.807 228 L CB -1.077 41.107 42.059 0.208 0.000 0.927 228 L HN 0.427 nan 8.230 nan 0.000 0.447 229 R N -1.117 119.514 120.500 0.218 0.000 3.531 229 R HA -0.152 4.204 4.340 0.028 0.000 0.280 229 R C 0.524 176.878 176.300 0.090 0.000 1.130 229 R CA 0.383 56.583 56.100 0.166 0.000 0.757 229 R CB -1.784 28.654 30.300 0.230 0.000 1.218 229 R HN 0.564 nan 8.270 nan 0.000 0.454 230 G N 0.207 109.057 108.800 0.083 0.000 2.568 230 G HA2 0.648 4.625 3.960 0.028 0.000 0.293 230 G HA3 0.648 4.625 3.960 0.028 0.000 0.293 230 G C -2.477 172.441 174.900 0.030 0.000 1.347 230 G CA -0.963 44.150 45.100 0.022 0.000 1.039 230 G HN 0.127 nan 8.290 nan 0.000 0.523 231 P HA 0.177 nan 4.420 nan 0.000 0.274 231 P C -0.530 176.774 177.300 0.008 0.000 1.256 231 P CA -0.539 62.541 63.100 -0.034 0.000 0.795 231 P CB 1.025 32.674 31.700 -0.085 0.000 1.038 232 R N 0.193 120.638 120.500 -0.092 0.000 2.370 232 R HA 0.499 4.856 4.340 0.028 0.000 0.309 232 R C 0.330 176.610 176.300 -0.033 0.000 1.059 232 R CA 0.689 56.651 56.100 -0.230 0.000 0.981 232 R CB -0.554 29.516 30.300 -0.384 0.000 0.972 232 R HN 0.860 nan 8.270 nan 0.000 0.437 233 G N 1.295 110.200 108.800 0.175 0.000 2.313 233 G HA2 0.379 4.356 3.960 0.028 0.000 0.296 233 G HA3 0.379 4.356 3.960 0.028 0.000 0.296 233 G C -1.313 173.675 174.900 0.146 0.000 1.356 233 G CA -0.440 44.734 45.100 0.123 0.000 0.833 233 G HN 0.795 nan 8.290 nan 0.000 0.552 234 G N -1.351 107.493 108.800 0.073 0.000 2.685 234 G HA2 0.843 4.820 3.960 0.028 0.000 0.298 234 G HA3 0.843 4.820 3.960 0.028 0.000 0.298 234 G C -0.772 174.145 174.900 0.029 0.000 1.277 234 G CA -0.399 44.720 45.100 0.031 0.000 0.986 234 G HN 1.184 nan 8.290 nan 0.000 0.487 235 M N -0.142 119.457 119.600 -0.002 0.000 2.471 235 M HA 0.614 5.111 4.480 0.028 0.000 0.284 235 M C -2.101 174.168 176.300 -0.052 0.000 1.203 235 M CA -0.657 54.642 55.300 -0.001 0.000 0.915 235 M CB 2.262 34.884 32.600 0.037 0.000 1.734 235 M HN 0.400 nan 8.290 nan 0.000 0.485 236 I N 4.462 125.009 120.570 -0.039 0.000 2.465 236 I HA 0.477 4.664 4.170 0.028 0.000 0.291 236 I C -1.271 174.825 176.117 -0.036 0.000 1.014 236 I CA -0.688 60.594 61.300 -0.030 0.000 1.093 236 I CB 1.990 40.003 38.000 0.021 0.000 1.267 236 I HN 0.581 nan 8.210 nan 0.000 0.431 237 L N 6.142 127.336 121.223 -0.048 0.000 2.334 237 L HA 0.798 5.155 4.340 0.028 0.000 0.276 237 L C -0.467 176.442 176.870 0.065 0.000 1.014 237 L CA -0.626 54.193 54.840 -0.035 0.000 0.815 237 L CB 1.785 43.765 42.059 -0.132 0.000 1.268 237 L HN 0.796 nan 8.230 nan 0.000 0.428 238 C N -0.019 119.355 119.300 0.123 0.000 3.311 238 C HA 0.458 4.935 4.460 0.028 0.000 0.325 238 C C -0.568 174.513 174.990 0.151 0.000 1.352 238 C CA -1.089 58.026 59.018 0.162 0.000 1.308 238 C CB 1.577 29.506 27.740 0.315 0.000 1.619 238 C HN 0.893 nan 8.230 nan 0.000 0.469 239 Q N 0.924 120.811 119.800 0.145 0.000 2.395 239 Q HA 0.117 4.474 4.340 0.028 0.000 0.271 239 Q C 1.170 177.171 176.000 0.002 0.000 1.026 239 Q CA 0.284 56.118 55.803 0.053 0.000 0.900 239 Q CB 0.901 29.644 28.738 0.008 0.000 1.266 239 Q HN 0.858 nan 8.270 nan 0.000 0.430 240 E N 1.631 121.798 120.200 -0.054 0.000 2.147 240 E HA -0.308 4.059 4.350 0.028 0.000 0.199 240 E C 1.644 178.134 176.600 -0.184 0.000 1.005 240 E CA 1.532 57.876 56.400 -0.093 0.000 0.810 240 E CB 0.220 29.872 29.700 -0.080 0.000 0.736 240 E HN 0.635 nan 8.360 nan 0.000 0.460 241 Q N -0.718 118.892 119.800 -0.315 0.000 2.364 241 Q HA -0.157 4.200 4.340 0.028 0.000 0.207 241 Q C 1.199 176.899 176.000 -0.500 0.000 0.970 241 Q CA 1.167 56.690 55.803 -0.465 0.000 0.888 241 Q CB -0.278 28.076 28.738 -0.640 0.000 0.951 241 Q HN 0.376 nan 8.270 nan 0.000 0.469 242 F N 0.268 120.211 119.950 -0.012 0.000 2.678 242 F HA 0.467 5.011 4.527 0.027 0.000 0.305 242 F C 2.207 178.001 175.800 -0.009 0.000 1.090 242 F CA -0.235 57.795 58.000 0.051 0.000 1.272 242 F CB -0.245 38.861 39.000 0.177 0.000 1.060 242 F HN 0.059 nan 8.300 nan 0.000 0.576 243 A N 1.036 123.829 122.820 -0.045 0.000 1.884 243 A HA -0.298 4.038 4.320 0.028 0.000 0.219 243 A C 2.392 179.792 177.584 -0.306 0.000 1.197 243 A CA 2.308 54.091 52.037 -0.422 0.000 0.637 243 A CB -0.716 17.804 19.000 -0.800 0.000 0.827 243 A HN 0.342 nan 8.150 nan 0.000 0.450 244 K N -0.806 119.483 120.400 -0.185 0.000 2.057 244 K HA -0.199 4.138 4.320 0.028 0.000 0.207 244 K C 2.306 178.893 176.600 -0.021 0.000 1.049 244 K CA 1.659 57.882 56.287 -0.107 0.000 0.931 244 K CB -0.236 32.224 32.500 -0.067 0.000 0.714 244 K HN 0.650 nan 8.250 nan 0.000 0.440 245 Q N 0.133 119.957 119.800 0.039 0.000 2.084 245 Q HA -0.139 4.218 4.340 0.028 0.000 0.202 245 Q C 2.144 178.194 176.000 0.083 0.000 0.978 245 Q CA 1.068 56.915 55.803 0.074 0.000 0.844 245 Q CB 0.025 28.835 28.738 0.120 0.000 0.898 245 Q HN 0.366 nan 8.270 nan 0.000 0.426 246 I N 1.239 121.874 120.570 0.109 0.000 2.252 246 I HA -0.226 3.961 4.170 0.028 0.000 0.245 246 I C 1.603 177.785 176.117 0.109 0.000 1.102 246 I CA 1.333 62.702 61.300 0.116 0.000 1.385 246 I CB -0.912 37.209 38.000 0.201 0.000 1.064 246 I HN 0.165 nan 8.210 nan 0.000 0.414 247 D N 0.971 121.398 120.400 0.045 0.000 2.117 247 D HA -0.164 4.492 4.640 0.028 0.000 0.197 247 D C 2.223 178.636 176.300 0.188 0.000 0.987 247 D CA 1.160 55.143 54.000 -0.028 0.000 0.829 247 D CB -0.069 40.454 40.800 -0.461 0.000 0.961 247 D HN 0.289 nan 8.370 nan 0.000 0.460 248 K N 0.330 120.808 120.400 0.129 0.000 2.148 248 K HA 0.010 4.347 4.320 0.028 0.000 0.204 248 K C 2.071 178.766 176.600 0.158 0.000 1.050 248 K CA 0.895 57.268 56.287 0.144 0.000 0.942 248 K CB 0.000 32.556 32.500 0.093 0.000 0.724 248 K HN 0.017 nan 8.250 nan 0.000 0.446 249 A N 1.612 124.541 122.820 0.182 0.000 1.902 249 A HA -0.167 4.169 4.320 0.028 0.000 0.217 249 A C 2.048 179.706 177.584 0.123 0.000 1.181 249 A CA 1.215 53.408 52.037 0.260 0.000 0.623 249 A CB -0.396 18.745 19.000 0.234 0.000 0.818 249 A HN 0.097 nan 8.150 nan 0.000 0.443 250 I N -2.662 117.989 120.570 0.134 0.000 2.163 250 I HA 0.011 4.198 4.170 0.028 0.000 0.240 250 I C 0.630 176.832 176.117 0.141 0.000 1.081 250 I CA 1.344 62.707 61.300 0.104 0.000 1.353 250 I CB -0.567 37.528 38.000 0.158 0.000 1.054 250 I HN 0.355 nan 8.210 nan 0.000 0.407 251 F N 2.303 122.295 119.950 0.069 0.000 2.588 251 F HA 0.413 4.959 4.527 0.031 0.000 0.318 251 F C -2.227 173.616 175.800 0.071 0.000 1.155 251 F CA -1.890 56.101 58.000 -0.015 0.000 0.967 251 F CB 1.939 40.836 39.000 -0.172 0.000 1.236 251 F HN -0.236 nan 8.300 nan 0.000 0.455 252 P HA 0.171 nan 4.420 nan 0.000 0.255 252 P C 0.925 177.980 177.300 -0.407 0.000 1.301 252 P CA 0.564 62.967 63.100 -1.161 0.000 0.817 252 P CB 0.314 31.439 31.700 -0.960 0.000 1.259 253 G N 2.135 110.824 108.800 -0.185 0.000 2.505 253 G HA2 -0.176 3.801 3.960 0.028 0.000 0.214 253 G HA3 -0.176 3.801 3.960 0.028 0.000 0.214 253 G C 1.303 175.966 174.900 -0.395 0.000 1.237 253 G CA 1.022 46.032 45.100 -0.151 0.000 0.802 253 G HN 0.431 nan 8.290 nan 0.000 0.549 254 I N -3.428 116.950 120.570 -0.320 0.000 4.323 254 I HA 0.427 4.614 4.170 0.028 0.000 0.328 254 I C 0.672 176.695 176.117 -0.157 0.000 1.310 254 I CA -0.183 60.916 61.300 -0.335 0.000 1.186 254 I CB 0.505 38.264 38.000 -0.402 0.000 1.130 254 I HN 0.042 nan 8.210 nan 0.000 0.411 255 Q N 1.138 120.898 119.800 -0.067 0.000 2.418 255 Q HA 0.621 4.978 4.340 0.028 0.000 0.276 255 Q C 0.090 176.194 176.000 0.173 0.000 1.081 255 Q CA -0.436 55.375 55.803 0.015 0.000 0.864 255 Q CB 2.238 30.890 28.738 -0.144 0.000 1.384 255 Q HN 0.295 nan 8.270 nan 0.000 0.467 256 G N -0.344 108.572 108.800 0.194 0.000 3.365 256 G HA2 0.443 4.420 3.960 0.028 0.000 0.185 256 G HA3 0.443 4.420 3.960 0.028 0.000 0.185 256 G C -0.161 174.741 174.900 0.004 0.000 1.565 256 G CA -0.158 45.077 45.100 0.226 0.000 0.984 256 G HN 0.579 nan 8.290 nan 0.000 0.604 257 G N 1.295 110.133 108.800 0.065 0.000 2.441 257 G HA2 0.491 4.467 3.960 0.028 0.000 0.243 257 G HA3 0.491 4.467 3.960 0.028 0.000 0.243 257 G C -2.100 172.760 174.900 -0.066 0.000 1.281 257 G CA -0.367 44.698 45.100 -0.058 0.000 0.854 257 G HN 0.414 nan 8.290 nan 0.000 0.560 258 P HA 0.231 nan 4.420 nan 0.000 0.276 258 P C -0.250 177.030 177.300 -0.035 0.000 1.252 258 P CA -0.579 62.487 63.100 -0.056 0.000 0.802 258 P CB 1.268 32.874 31.700 -0.156 0.000 1.035 259 L N 2.116 123.336 121.223 -0.004 0.000 2.328 259 L HA 0.164 4.521 4.340 0.028 0.000 0.280 259 L C 1.786 178.561 176.870 -0.159 0.000 1.111 259 L CA -0.511 54.266 54.840 -0.105 0.000 0.909 259 L CB -0.013 41.893 42.059 -0.255 0.000 1.277 259 L HN 0.220 nan 8.230 nan 0.000 0.433 260 M N 1.532 121.135 119.600 0.006 0.000 2.229 260 M HA -0.140 4.357 4.480 0.028 0.000 0.264 260 M C 2.379 178.690 176.300 0.018 0.000 1.063 260 M CA 1.486 56.790 55.300 0.007 0.000 1.114 260 M CB -1.064 31.552 32.600 0.027 0.000 1.387 260 M HN 0.652 nan 8.290 nan 0.000 0.420 261 H N -0.728 118.305 119.070 -0.060 0.000 2.387 261 H HA 0.021 4.582 4.556 0.008 0.000 0.299 261 H C 2.073 177.365 175.328 -0.060 0.000 1.090 261 H CA 1.443 57.458 56.048 -0.056 0.000 1.332 261 H CB -1.393 28.335 29.762 -0.057 0.000 1.386 261 H HN 0.247 nan 8.280 nan 0.000 0.516 262 V N 1.575 121.159 119.914 -0.550 0.000 2.453 262 V HA -0.151 3.985 4.120 0.028 0.000 0.247 262 V C 2.977 178.943 176.094 -0.214 0.000 1.048 262 V CA 1.308 63.397 62.300 -0.352 0.000 1.049 262 V CB -0.524 31.074 31.823 -0.375 0.000 0.672 262 V HN 0.241 nan 8.190 nan 0.000 0.457 263 I N 0.676 121.139 120.570 -0.179 0.000 2.286 263 I HA -0.250 3.937 4.170 0.028 0.000 0.248 263 I C 2.659 178.700 176.117 -0.128 0.000 1.115 263 I CA 1.410 62.635 61.300 -0.125 0.000 1.392 263 I CB -0.509 37.446 38.000 -0.074 0.000 1.065 263 I HN 0.301 nan 8.210 nan 0.000 0.418 264 A N 0.743 123.505 122.820 -0.096 0.000 1.902 264 A HA -0.183 4.154 4.320 0.028 0.000 0.217 264 A C 2.537 180.049 177.584 -0.121 0.000 1.181 264 A CA 1.909 53.900 52.037 -0.077 0.000 0.623 264 A CB -0.779 18.204 19.000 -0.029 0.000 0.818 264 A HN 0.434 nan 8.150 nan 0.000 0.443 265 A N -0.286 122.452 122.820 -0.136 0.000 1.930 265 A HA -0.118 4.219 4.320 0.028 0.000 0.217 265 A C 2.077 179.502 177.584 -0.266 0.000 1.175 265 A CA 1.685 53.629 52.037 -0.155 0.000 0.627 265 A CB -0.394 18.534 19.000 -0.121 0.000 0.815 265 A HN 0.554 nan 8.150 nan 0.000 0.443 266 K N -0.109 120.076 120.400 -0.359 0.000 2.032 266 K HA -0.120 4.216 4.320 0.028 0.000 0.209 266 K C 2.311 178.274 176.600 -1.063 0.000 1.048 266 K CA 1.246 57.093 56.287 -0.733 0.000 0.927 266 K CB -0.379 31.751 32.500 -0.616 0.000 0.712 266 K HN 0.435 nan 8.250 nan 0.000 0.441 267 A N 1.126 123.625 122.820 -0.536 0.000 1.908 267 A HA -0.147 4.190 4.320 0.028 0.000 0.218 267 A C 2.412 179.877 177.584 -0.199 0.000 1.181 267 A CA 1.620 53.494 52.037 -0.273 0.000 0.627 267 A CB -0.738 18.208 19.000 -0.090 0.000 0.818 267 A HN 0.083 nan 8.150 nan 0.000 0.445 268 V N -0.180 119.617 119.914 -0.195 0.000 2.261 268 V HA -0.251 3.886 4.120 0.028 0.000 0.246 268 V C 3.066 179.083 176.094 -0.128 0.000 1.047 268 V CA 2.007 64.235 62.300 -0.121 0.000 1.015 268 V CB -1.354 30.411 31.823 -0.096 0.000 0.642 268 V HN 0.617 nan 8.190 nan 0.000 0.446 269 A N -0.544 122.152 122.820 -0.207 0.000 1.940 269 A HA -0.182 4.154 4.320 0.028 0.000 0.219 269 A C 2.137 179.687 177.584 -0.057 0.000 1.176 269 A CA 1.843 53.786 52.037 -0.156 0.000 0.631 269 A CB -0.750 18.144 19.000 -0.177 0.000 0.814 269 A HN 0.557 nan 8.150 nan 0.000 0.446 270 F N -0.128 119.755 119.950 -0.112 0.000 2.146 270 F HA -0.075 4.477 4.527 0.040 0.000 0.298 270 F C 2.743 178.452 175.800 -0.151 0.000 1.096 270 F CA 0.250 58.167 58.000 -0.138 0.000 1.275 270 F CB -0.576 38.381 39.000 -0.072 0.000 1.008 270 F HN 0.367 nan 8.300 nan 0.000 0.480 271 G N 0.334 109.178 108.800 0.074 0.000 2.446 271 G HA2 -0.256 3.720 3.960 0.028 0.000 0.217 271 G HA3 -0.256 3.720 3.960 0.028 0.000 0.217 271 G C 1.375 176.260 174.900 -0.023 0.000 1.168 271 G CA 0.965 46.073 45.100 0.014 0.000 0.771 271 G HN 0.344 nan 8.290 nan 0.000 0.551 272 E N 0.487 120.659 120.200 -0.047 0.000 2.077 272 E HA -0.060 4.307 4.350 0.028 0.000 0.193 272 E C 2.882 179.402 176.600 -0.133 0.000 0.989 272 E CA 0.813 57.181 56.400 -0.052 0.000 0.800 272 E CB -0.192 29.481 29.700 -0.045 0.000 0.746 272 E HN 0.432 nan 8.360 nan 0.000 0.452 273 A N 0.862 123.462 122.820 -0.368 0.000 2.015 273 A HA -0.080 4.257 4.320 0.028 0.000 0.219 273 A C 2.071 179.496 177.584 -0.266 0.000 1.163 273 A CA 0.718 52.297 52.037 -0.763 0.000 0.646 273 A CB -0.368 18.074 19.000 -0.931 0.000 0.806 273 A HN 0.132 nan 8.150 nan 0.000 0.448 274 L N -0.625 120.514 121.223 -0.141 0.000 2.376 274 L HA -0.062 4.295 4.340 0.028 0.000 0.219 274 L C 0.993 177.865 176.870 0.003 0.000 1.133 274 L CA 0.217 55.016 54.840 -0.067 0.000 0.816 274 L CB -0.281 41.746 42.059 -0.054 0.000 0.933 274 L HN 0.467 nan 8.230 nan 0.000 0.449 275 Q N -0.226 119.596 119.800 0.037 0.000 2.354 275 Q HA -0.012 4.344 4.340 0.028 0.000 0.244 275 Q C 0.537 176.609 176.000 0.121 0.000 0.969 275 Q CA -0.505 55.342 55.803 0.073 0.000 0.885 275 Q CB 1.050 29.834 28.738 0.076 0.000 1.241 275 Q HN 0.021 nan 8.270 nan 0.000 0.461 276 D N 1.146 121.601 120.400 0.093 0.000 2.149 276 D HA -0.166 4.491 4.640 0.028 0.000 0.198 276 D C 0.806 177.177 176.300 0.118 0.000 0.990 276 D CA 1.166 55.222 54.000 0.094 0.000 0.839 276 D CB 0.079 40.917 40.800 0.063 0.000 0.948 276 D HN 0.515 nan 8.370 nan 0.000 0.460 277 D N -0.285 120.190 120.400 0.124 0.000 2.133 277 D HA -0.169 4.488 4.640 0.028 0.000 0.195 277 D C 1.783 178.195 176.300 0.187 0.000 0.997 277 D CA 0.495 54.574 54.000 0.132 0.000 0.840 277 D CB -0.433 40.436 40.800 0.116 0.000 0.947 277 D HN 0.225 nan 8.370 nan 0.000 0.452 278 F N 1.666 121.674 119.950 0.097 0.000 2.186 278 F HA -0.105 4.438 4.527 0.027 0.000 0.299 278 F C 2.009 177.919 175.800 0.182 0.000 1.090 278 F CA 1.194 59.289 58.000 0.159 0.000 1.307 278 F CB 0.135 39.201 39.000 0.109 0.000 1.019 278 F HN -0.166 nan 8.300 nan 0.000 0.489 279 K N 0.286 120.813 120.400 0.213 0.000 2.097 279 K HA -0.119 4.218 4.320 0.028 0.000 0.206 279 K C 2.306 178.904 176.600 -0.004 0.000 1.049 279 K CA 1.141 57.479 56.287 0.084 0.000 0.933 279 K CB -0.601 31.967 32.500 0.113 0.000 0.717 279 K HN 0.343 nan 8.250 nan 0.000 0.442 280 A N 1.384 124.225 122.820 0.035 0.000 1.877 280 A HA -0.221 4.115 4.320 0.028 0.000 0.216 280 A C 2.135 179.716 177.584 -0.005 0.000 1.186 280 A CA 1.454 53.504 52.037 0.023 0.000 0.620 280 A CB -0.832 18.200 19.000 0.054 0.000 0.822 280 A HN 0.453 nan 8.150 nan 0.000 0.443 281 Y N 0.799 121.018 120.300 -0.134 0.000 2.097 281 Y HA -0.150 4.420 4.550 0.033 0.000 0.282 281 Y C 2.566 178.323 175.900 -0.239 0.000 1.152 281 Y CA 1.547 59.535 58.100 -0.186 0.000 1.136 281 Y CB -0.741 37.566 38.460 -0.253 0.000 0.975 281 Y HN 0.281 nan 8.280 nan 0.000 0.498 282 A N 0.437 122.876 122.820 -0.634 0.000 1.972 282 A HA -0.195 4.142 4.320 0.028 0.000 0.219 282 A C 2.339 179.717 177.584 -0.344 0.000 1.169 282 A CA 1.816 53.467 52.037 -0.642 0.000 0.635 282 A CB -0.792 17.942 19.000 -0.444 0.000 0.810 282 A HN 0.567 nan 8.150 nan 0.000 0.446 283 K N -0.405 119.871 120.400 -0.206 0.000 2.057 283 K HA -0.123 4.214 4.320 0.028 0.000 0.207 283 K C 2.261 178.792 176.600 -0.115 0.000 1.049 283 K CA 1.239 57.459 56.287 -0.111 0.000 0.931 283 K CB -0.160 32.309 32.500 -0.053 0.000 0.714 283 K HN 0.433 nan 8.250 nan 0.000 0.440 284 R N 0.139 120.554 120.500 -0.142 0.000 2.096 284 R HA -0.098 4.258 4.340 0.028 0.000 0.235 284 R C 2.246 178.468 176.300 -0.131 0.000 1.127 284 R CA 1.237 57.277 56.100 -0.100 0.000 0.968 284 R CB -0.300 29.971 30.300 -0.048 0.000 0.861 284 R HN 0.066 nan 8.270 nan 0.000 0.440 285 V N 0.502 120.250 119.914 -0.276 0.000 2.233 285 V HA -0.243 3.894 4.120 0.028 0.000 0.247 285 V C 2.381 178.427 176.094 -0.081 0.000 1.050 285 V CA 1.812 63.977 62.300 -0.225 0.000 1.010 285 V CB -0.427 31.166 31.823 -0.384 0.000 0.637 285 V HN 0.111 nan 8.190 nan 0.000 0.444 286 V N 0.144 120.014 119.914 -0.073 0.000 2.295 286 V HA -0.258 3.879 4.120 0.028 0.000 0.246 286 V C 2.300 178.388 176.094 -0.011 0.000 1.049 286 V CA 2.217 64.510 62.300 -0.012 0.000 1.024 286 V CB -0.774 31.050 31.823 0.001 0.000 0.648 286 V HN 0.543 nan 8.190 nan 0.000 0.447 287 D N 0.275 120.661 120.400 -0.023 0.000 2.123 287 D HA -0.149 4.508 4.640 0.028 0.000 0.196 287 D C 2.078 178.380 176.300 0.002 0.000 0.992 287 D CA 1.241 55.236 54.000 -0.009 0.000 0.833 287 D CB -0.425 40.368 40.800 -0.011 0.000 0.954 287 D HN 0.354 nan 8.370 nan 0.000 0.455 288 N N 0.368 119.070 118.700 0.004 0.000 2.166 288 N HA -0.078 4.679 4.740 0.028 0.000 0.186 288 N C 1.658 177.183 175.510 0.025 0.000 1.019 288 N CA 1.189 54.255 53.050 0.026 0.000 0.856 288 N CB -0.364 38.150 38.487 0.044 0.000 0.993 288 N HN 0.137 nan 8.380 nan 0.000 0.426 289 A N 0.908 123.737 122.820 0.015 0.000 1.902 289 A HA -0.119 4.218 4.320 0.028 0.000 0.217 289 A C 2.213 179.799 177.584 0.003 0.000 1.181 289 A CA 1.489 53.532 52.037 0.008 0.000 0.623 289 A CB -0.364 18.639 19.000 0.006 0.000 0.818 289 A HN 0.142 nan 8.150 nan 0.000 0.443 290 K N -0.683 119.720 120.400 0.005 0.000 2.057 290 K HA -0.119 4.218 4.320 0.028 0.000 0.207 290 K C 2.265 178.872 176.600 0.011 0.000 1.049 290 K CA 1.624 57.914 56.287 0.005 0.000 0.931 290 K CB -0.168 32.335 32.500 0.004 0.000 0.714 290 K HN 0.355 nan 8.250 nan 0.000 0.440 291 R N 0.565 121.074 120.500 0.015 0.000 2.075 291 R HA -0.059 4.297 4.340 0.028 0.000 0.232 291 R C 1.972 178.287 176.300 0.026 0.000 1.126 291 R CA 1.168 57.280 56.100 0.020 0.000 0.963 291 R CB -0.762 29.551 30.300 0.021 0.000 0.858 291 R HN 0.181 nan 8.270 nan 0.000 0.435 292 L N 0.216 121.456 121.223 0.028 0.000 2.046 292 L HA 0.058 4.414 4.340 0.028 0.000 0.208 292 L C 2.064 178.951 176.870 0.028 0.000 1.077 292 L CA 2.174 57.033 54.840 0.032 0.000 0.747 292 L CB -1.016 41.062 42.059 0.030 0.000 0.896 292 L HN 0.263 nan 8.230 nan 0.000 0.432 293 A N -1.520 121.310 122.820 0.017 0.000 1.858 293 A HA -0.245 4.091 4.320 0.028 0.000 0.216 293 A C 2.527 180.132 177.584 0.035 0.000 1.190 293 A CA 2.064 54.111 52.037 0.017 0.000 0.617 293 A CB -1.291 17.710 19.000 0.003 0.000 0.827 293 A HN 0.520 nan 8.150 nan 0.000 0.443 294 S N -0.499 115.219 115.700 0.029 0.000 2.359 294 S HA -0.099 4.388 4.470 0.028 0.000 0.224 294 S C 2.183 176.810 174.600 0.044 0.000 1.035 294 S CA 1.749 59.968 58.200 0.032 0.000 1.018 294 S CB -0.513 62.701 63.200 0.022 0.000 0.876 294 S HN 0.854 nan 8.310 nan 0.000 0.448 295 A N 0.979 123.828 122.820 0.047 0.000 1.933 295 A HA 0.059 4.396 4.320 0.028 0.000 0.218 295 A C 2.191 179.834 177.584 0.099 0.000 1.175 295 A CA 1.328 53.400 52.037 0.058 0.000 0.628 295 A CB -0.691 18.340 19.000 0.051 0.000 0.814 295 A HN 0.572 nan 8.150 nan 0.000 0.444 296 L N -0.973 120.325 121.223 0.125 0.000 2.056 296 L HA -0.239 4.118 4.340 0.028 0.000 0.207 296 L C 2.863 179.898 176.870 0.274 0.000 1.078 296 L CA 1.506 56.496 54.840 0.249 0.000 0.749 296 L CB -0.514 41.639 42.059 0.155 0.000 0.901 296 L HN 0.459 nan 8.230 nan 0.000 0.433 297 Q N -0.424 119.466 119.800 0.151 0.000 2.124 297 Q HA -0.241 4.116 4.340 0.028 0.000 0.202 297 Q C 2.041 178.070 176.000 0.048 0.000 0.977 297 Q CA 1.597 57.459 55.803 0.098 0.000 0.850 297 Q CB -0.330 28.446 28.738 0.064 0.000 0.901 297 Q HN 0.496 nan 8.270 nan 0.000 0.429 298 N N 0.491 119.218 118.700 0.045 0.000 2.205 298 N HA -0.188 4.569 4.740 0.028 0.000 0.186 298 N C 1.152 176.654 175.510 -0.013 0.000 1.015 298 N CA 0.862 53.921 53.050 0.015 0.000 0.862 298 N CB 0.214 38.714 38.487 0.022 0.000 0.986 298 N HN 0.218 nan 8.380 nan 0.000 0.429 299 E N -0.218 119.980 120.200 -0.004 0.000 2.418 299 E HA -0.016 4.351 4.350 0.028 0.000 0.197 299 E C 1.080 177.492 176.600 -0.313 0.000 1.026 299 E CA 0.704 57.038 56.400 -0.111 0.000 0.862 299 E CB -0.144 29.547 29.700 -0.015 0.000 0.799 299 E HN 0.597 nan 8.360 nan 0.000 0.518 300 G N 0.874 109.538 108.800 -0.227 0.000 2.144 300 G HA2 -0.232 3.745 3.960 0.028 0.000 0.218 300 G HA3 -0.232 3.745 3.960 0.028 0.000 0.218 300 G C -0.123 174.609 174.900 -0.280 0.000 0.988 300 G CA -0.326 44.625 45.100 -0.248 0.000 0.659 300 G HN 0.112 nan 8.290 nan 0.000 0.522 301 F N 1.743 121.696 119.950 0.005 0.000 2.412 301 F HA 0.562 5.106 4.527 0.029 0.000 0.348 301 F C 1.198 177.001 175.800 0.006 0.000 1.102 301 F CA -0.108 57.895 58.000 0.004 0.000 1.196 301 F CB 1.331 40.333 39.000 0.002 0.000 1.144 301 F HN -0.075 nan 8.300 nan 0.000 0.541 302 T N 5.055 119.739 114.554 0.216 0.000 2.817 302 T HA 0.520 4.886 4.350 0.028 0.000 0.293 302 T C -0.114 174.650 174.700 0.107 0.000 0.964 302 T CA -0.444 61.733 62.100 0.129 0.000 1.085 302 T CB 0.276 69.202 68.868 0.098 0.000 0.921 302 T HN 0.275 nan 8.240 nan 0.000 0.502 303 L N 3.210 124.481 121.223 0.080 0.000 2.329 303 L HA 0.486 4.842 4.340 0.028 0.000 0.279 303 L C 0.094 176.991 176.870 0.046 0.000 1.014 303 L CA -1.322 53.542 54.840 0.040 0.000 0.814 303 L CB 1.656 43.734 42.059 0.031 0.000 1.257 303 L HN 0.324 nan 8.230 nan 0.000 0.424 304 V N 2.924 122.827 119.914 -0.018 0.000 2.557 304 V HA -0.066 4.071 4.120 0.028 0.000 0.301 304 V C 1.158 177.310 176.094 0.097 0.000 1.026 304 V CA 1.309 63.575 62.300 -0.057 0.000 1.137 304 V CB 0.826 32.522 31.823 -0.212 0.000 0.917 304 V HN 1.183 nan 8.190 nan 0.000 0.484 305 S N 2.427 118.358 115.700 0.386 0.000 2.929 305 S HA -0.205 4.281 4.470 0.028 0.000 0.271 305 S C 1.340 175.991 174.600 0.085 0.000 1.295 305 S CA 1.123 59.440 58.200 0.195 0.000 1.277 305 S CB -1.929 61.300 63.200 0.048 0.000 1.557 305 S HN 2.823 nan 8.310 nan 0.000 0.666 306 G N -0.149 108.705 108.800 0.091 0.000 2.143 306 G HA2 0.339 4.315 3.960 0.028 0.000 0.248 306 G HA3 0.339 4.315 3.960 0.028 0.000 0.248 306 G C 0.919 175.833 174.900 0.023 0.000 0.991 306 G CA 0.578 45.708 45.100 0.048 0.000 0.689 306 G HN 2.676 nan 8.290 nan 0.000 0.522 307 G N -2.572 106.234 108.800 0.010 0.000 2.366 307 G HA2 0.615 4.591 3.960 0.028 0.000 0.190 307 G HA3 0.615 4.591 3.960 0.028 0.000 0.190 307 G C -0.452 174.425 174.900 -0.038 0.000 1.299 307 G CA 0.923 46.017 45.100 -0.009 0.000 1.056 307 G HN 1.956 nan 8.290 nan 0.000 0.468 308 T N -0.923 113.607 114.554 -0.040 0.000 2.932 308 T HA 0.569 4.936 4.350 0.028 0.000 0.318 308 T C -1.150 173.527 174.700 -0.039 0.000 1.265 308 T CA 0.184 62.249 62.100 -0.059 0.000 1.036 308 T CB 1.864 70.696 68.868 -0.060 0.000 1.209 308 T HN 0.316 nan 8.240 nan 0.000 0.484 309 D N 1.898 122.275 120.400 -0.039 0.000 2.407 309 D HA 0.192 4.848 4.640 0.028 0.000 0.208 309 D C 0.709 177.039 176.300 0.050 0.000 1.083 309 D CA 0.298 54.295 54.000 -0.006 0.000 0.844 309 D CB 0.536 41.325 40.800 -0.019 0.000 0.967 309 D HN 0.671 nan 8.370 nan 0.000 0.506 310 N N -0.807 117.930 118.700 0.062 0.000 3.567 310 N HA -0.022 4.735 4.740 0.028 0.000 0.347 310 N C 1.005 176.596 175.510 0.136 0.000 1.553 310 N CA -0.297 52.851 53.050 0.163 0.000 0.636 310 N CB -0.224 38.446 38.487 0.305 0.000 2.483 310 N HN -0.148 nan 8.380 nan 0.000 0.608 311 H N -0.970 118.126 119.070 0.043 0.000 2.551 311 H HA 0.318 4.890 4.556 0.028 0.000 0.266 311 H C 0.071 175.415 175.328 0.026 0.000 0.964 311 H CA -0.061 56.002 56.048 0.024 0.000 1.180 311 H CB -0.325 29.461 29.762 0.041 0.000 1.408 311 H HN 0.508 nan 8.280 nan 0.000 0.563 312 L N 0.113 121.034 121.223 -0.504 0.000 2.333 312 L HA 0.673 5.030 4.340 0.028 0.000 0.263 312 L C -1.101 175.637 176.870 -0.219 0.000 1.014 312 L CA -1.591 53.005 54.840 -0.407 0.000 0.820 312 L CB 2.243 43.947 42.059 -0.593 0.000 1.352 312 L HN 0.037 nan 8.230 nan 0.000 0.421 313 L N 0.208 121.336 121.223 -0.157 0.000 2.393 313 L HA 0.804 5.161 4.340 0.028 0.000 0.260 313 L C -1.462 175.342 176.870 -0.110 0.000 1.002 313 L CA -0.815 53.956 54.840 -0.116 0.000 0.818 313 L CB 2.009 44.019 42.059 -0.081 0.000 1.369 313 L HN 0.663 nan 8.230 nan 0.000 0.412 314 L N 2.221 123.385 121.223 -0.098 0.000 2.349 314 L HA 0.635 4.992 4.340 0.028 0.000 0.278 314 L C -0.802 176.015 176.870 -0.088 0.000 0.996 314 L CA -0.978 53.804 54.840 -0.097 0.000 0.825 314 L CB 2.177 44.176 42.059 -0.099 0.000 1.243 314 L HN 0.505 nan 8.230 nan 0.000 0.412 315 V N 2.033 121.885 119.914 -0.102 0.000 2.432 315 V HA 0.087 4.223 4.120 0.028 0.000 0.271 315 V C 0.010 176.069 176.094 -0.058 0.000 1.046 315 V CA -0.447 61.797 62.300 -0.094 0.000 0.945 315 V CB 1.290 32.989 31.823 -0.206 0.000 0.992 315 V HN 0.603 nan 8.190 nan 0.000 0.471 316 D N 4.618 125.006 120.400 -0.019 0.000 2.352 316 D HA 0.191 4.848 4.640 0.028 0.000 0.245 316 D C 0.628 176.958 176.300 0.049 0.000 1.224 316 D CA 0.029 54.027 54.000 -0.003 0.000 0.879 316 D CB 1.106 41.904 40.800 -0.004 0.000 1.057 316 D HN 0.460 nan 8.370 nan 0.000 0.491 317 L N 3.650 124.897 121.223 0.040 0.000 2.592 317 L HA 0.177 4.534 4.340 0.028 0.000 0.227 317 L C 2.364 179.278 176.870 0.073 0.000 1.127 317 L CA -0.166 54.721 54.840 0.077 0.000 0.884 317 L CB 0.000 42.088 42.059 0.048 0.000 1.065 317 L HN 0.297 nan 8.230 nan 0.000 0.457 318 R N 0.723 121.255 120.500 0.053 0.000 2.113 318 R HA -0.199 4.158 4.340 0.028 0.000 0.244 318 R C -0.391 175.937 176.300 0.047 0.000 1.142 318 R CA 1.753 57.880 56.100 0.046 0.000 0.953 318 R CB -1.618 28.706 30.300 0.039 0.000 0.860 318 R HN 0.312 nan 8.270 nan 0.000 0.438 319 P HA -0.141 nan 4.420 nan 0.000 0.219 319 P C 0.540 177.862 177.300 0.036 0.000 1.146 319 P CA 1.295 64.420 63.100 0.041 0.000 0.808 319 P CB 0.121 31.846 31.700 0.043 0.000 0.779 320 Q N -1.256 118.581 119.800 0.061 0.000 2.319 320 Q HA 0.116 4.473 4.340 0.028 0.000 0.202 320 Q C 0.229 176.260 176.000 0.051 0.000 0.896 320 Q CA 0.106 55.944 55.803 0.059 0.000 0.942 320 Q CB -0.382 28.426 28.738 0.118 0.000 1.083 320 Q HN 0.106 nan 8.270 nan 0.000 0.510 321 Q N -0.379 119.448 119.800 0.044 0.000 2.475 321 Q HA -0.215 4.142 4.340 0.028 0.000 0.280 321 Q C -0.935 175.089 176.000 0.039 0.000 1.234 321 Q CA 0.765 56.589 55.803 0.036 0.000 0.873 321 Q CB -2.010 26.745 28.738 0.027 0.000 1.256 321 Q HN 0.396 nan 8.270 nan 0.000 0.475 322 L N 0.098 121.349 121.223 0.047 0.000 2.362 322 L HA 0.499 4.855 4.340 0.028 0.000 0.271 322 L C 0.944 177.835 176.870 0.035 0.000 1.002 322 L CA -0.672 54.194 54.840 0.044 0.000 0.818 322 L CB 1.911 44.004 42.059 0.057 0.000 1.298 322 L HN 0.104 nan 8.230 nan 0.000 0.420 323 T N -1.532 113.039 114.554 0.028 0.000 2.882 323 T HA 0.244 4.611 4.350 0.028 0.000 0.287 323 T C 1.285 175.993 174.700 0.014 0.000 1.014 323 T CA -0.065 62.048 62.100 0.022 0.000 1.049 323 T CB 1.636 70.519 68.868 0.025 0.000 1.001 323 T HN 0.708 nan 8.240 nan 0.000 0.525 324 G N 0.623 109.425 108.800 0.004 0.000 2.440 324 G HA2 -0.239 3.737 3.960 0.028 0.000 0.218 324 G HA3 -0.239 3.737 3.960 0.028 0.000 0.218 324 G C 1.374 176.273 174.900 -0.001 0.000 1.154 324 G CA 0.981 46.076 45.100 -0.009 0.000 0.767 324 G HN 0.861 nan 8.290 nan 0.000 0.552 325 K N -0.284 120.123 120.400 0.011 0.000 2.044 325 K HA -0.137 4.199 4.320 0.028 0.000 0.210 325 K C 2.610 179.221 176.600 0.017 0.000 1.049 325 K CA 1.871 58.170 56.287 0.019 0.000 0.927 325 K CB -0.339 32.181 32.500 0.034 0.000 0.713 325 K HN 0.300 nan 8.250 nan 0.000 0.443 326 T N 0.605 115.170 114.554 0.019 0.000 2.708 326 T HA -0.115 4.252 4.350 0.028 0.000 0.266 326 T C 1.837 176.547 174.700 0.017 0.000 1.037 326 T CA 1.309 63.420 62.100 0.020 0.000 1.146 326 T CB -0.322 68.561 68.868 0.024 0.000 0.865 326 T HN 0.428 nan 8.240 nan 0.000 0.435 327 A N 1.450 124.277 122.820 0.012 0.000 1.865 327 A HA -0.191 4.146 4.320 0.028 0.000 0.217 327 A C 2.209 179.791 177.584 -0.004 0.000 1.191 327 A CA 2.121 54.160 52.037 0.003 0.000 0.623 327 A CB -0.793 18.198 19.000 -0.016 0.000 0.826 327 A HN 0.631 nan 8.150 nan 0.000 0.444 328 E N -0.145 120.051 120.200 -0.006 0.000 2.049 328 E HA -0.300 4.067 4.350 0.028 0.000 0.198 328 E C 2.132 178.734 176.600 0.005 0.000 1.007 328 E CA 1.861 58.258 56.400 -0.004 0.000 0.809 328 E CB -0.180 29.518 29.700 -0.003 0.000 0.749 328 E HN 0.641 nan 8.360 nan 0.000 0.450 329 K N 0.237 120.643 120.400 0.010 0.000 2.026 329 K HA -0.131 4.205 4.320 0.028 0.000 0.208 329 K C 2.170 178.779 176.600 0.014 0.000 1.048 329 K CA 1.408 57.703 56.287 0.014 0.000 0.929 329 K CB -0.245 32.265 32.500 0.016 0.000 0.713 329 K HN 0.155 nan 8.250 nan 0.000 0.439 330 V N 1.472 121.396 119.914 0.016 0.000 2.427 330 V HA -0.166 3.970 4.120 0.028 0.000 0.248 330 V C 2.105 178.210 176.094 0.018 0.000 1.051 330 V CA 1.352 63.664 62.300 0.019 0.000 1.048 330 V CB -0.172 31.665 31.823 0.024 0.000 0.666 330 V HN 0.343 nan 8.190 nan 0.000 0.456 331 L N 0.050 121.281 121.223 0.013 0.000 2.093 331 L HA -0.166 4.190 4.340 0.028 0.000 0.208 331 L C 2.338 179.217 176.870 0.014 0.000 1.085 331 L CA 2.156 57.003 54.840 0.012 0.000 0.755 331 L CB -0.674 41.385 42.059 -0.000 0.000 0.904 331 L HN 0.455 nan 8.230 nan 0.000 0.435 332 D N 0.227 120.635 120.400 0.013 0.000 2.149 332 D HA -0.246 4.411 4.640 0.028 0.000 0.198 332 D C 1.988 178.298 176.300 0.017 0.000 0.990 332 D CA 1.302 55.310 54.000 0.015 0.000 0.839 332 D CB 0.120 40.929 40.800 0.014 0.000 0.948 332 D HN 0.297 nan 8.370 nan 0.000 0.460 333 E N -0.664 119.546 120.200 0.017 0.000 2.204 333 E HA -0.137 4.230 4.350 0.028 0.000 0.195 333 E C 1.999 178.610 176.600 0.019 0.000 0.990 333 E CA 1.223 57.634 56.400 0.017 0.000 0.821 333 E CB 0.147 29.858 29.700 0.018 0.000 0.750 333 E HN 0.463 nan 8.360 nan 0.000 0.477 334 V N -4.093 115.833 119.914 0.021 0.000 3.621 334 V HA 0.445 4.582 4.120 0.028 0.000 0.285 334 V C 1.076 177.185 176.094 0.025 0.000 1.346 334 V CA 0.452 62.766 62.300 0.023 0.000 1.104 334 V CB 0.419 32.258 31.823 0.026 0.000 0.913 334 V HN 0.224 nan 8.190 nan 0.000 0.432 335 G N 0.801 109.615 108.800 0.024 0.000 2.134 335 G HA2 -0.164 3.813 3.960 0.028 0.000 0.209 335 G HA3 -0.164 3.813 3.960 0.028 0.000 0.209 335 G C -0.247 174.671 174.900 0.030 0.000 0.993 335 G CA 0.100 45.216 45.100 0.026 0.000 0.669 335 G HN 0.567 nan 8.290 nan 0.000 0.519 336 I N 1.841 122.428 120.570 0.028 0.000 2.362 336 I HA 0.377 4.564 4.170 0.028 0.000 0.289 336 I C 0.012 176.140 176.117 0.018 0.000 0.994 336 I CA -0.596 60.720 61.300 0.028 0.000 1.158 336 I CB 1.911 39.928 38.000 0.028 0.000 1.315 336 I HN 0.019 nan 8.210 nan 0.000 0.451 337 T N 6.505 121.070 114.554 0.018 0.000 2.753 337 T HA 0.480 4.847 4.350 0.028 0.000 0.297 337 T C -0.014 174.688 174.700 0.003 0.000 0.981 337 T CA -0.513 61.594 62.100 0.012 0.000 0.956 337 T CB 0.898 69.777 68.868 0.018 0.000 0.936 337 T HN 0.431 nan 8.240 nan 0.000 0.463 338 V N 1.235 121.146 119.914 -0.004 0.000 3.155 338 V HA 0.799 4.936 4.120 0.028 0.000 0.313 338 V C -0.969 175.119 176.094 -0.010 0.000 1.162 338 V CA -1.370 60.922 62.300 -0.014 0.000 1.048 338 V CB 2.405 34.209 31.823 -0.032 0.000 1.092 338 V HN 0.857 nan 8.190 nan 0.000 0.447 339 N N 0.214 118.905 118.700 -0.015 0.000 2.258 339 N HA 0.338 5.095 4.740 0.028 0.000 0.299 339 N C -0.736 174.757 175.510 -0.028 0.000 1.047 339 N CA -0.783 52.258 53.050 -0.015 0.000 0.814 339 N CB 2.533 41.016 38.487 -0.008 0.000 1.413 339 N HN 1.006 nan 8.380 nan 0.000 0.478 340 K N 1.314 121.698 120.400 -0.026 0.000 2.518 340 K HA 0.026 4.363 4.320 0.028 0.000 0.276 340 K C -0.921 175.650 176.600 -0.047 0.000 0.974 340 K CA 0.069 56.336 56.287 -0.033 0.000 0.986 340 K CB 0.252 32.740 32.500 -0.021 0.000 0.901 340 K HN 0.717 nan 8.250 nan 0.000 0.497 341 N N 0.556 119.223 118.700 -0.054 0.000 2.452 341 N HA 0.075 4.832 4.740 0.028 0.000 0.277 341 N C -1.732 173.738 175.510 -0.066 0.000 1.078 341 N CA -0.570 52.441 53.050 -0.066 0.000 0.947 341 N CB 1.763 40.213 38.487 -0.063 0.000 1.655 341 N HN 0.783 nan 8.380 nan 0.000 0.490 342 T N 0.906 115.416 114.554 -0.074 0.000 2.934 342 T HA 0.294 4.660 4.350 0.028 0.000 0.306 342 T C 0.754 175.416 174.700 -0.064 0.000 1.042 342 T CA -0.344 61.718 62.100 -0.063 0.000 1.145 342 T CB -0.211 68.616 68.868 -0.067 0.000 0.982 342 T HN 0.425 nan 8.240 nan 0.000 0.544 343 I N -0.106 120.425 120.570 -0.066 0.000 2.676 343 I HA 0.645 4.832 4.170 0.028 0.000 0.309 343 I C -2.758 173.292 176.117 -0.111 0.000 0.990 343 I CA -3.675 57.564 61.300 -0.103 0.000 1.168 343 I CB 0.926 38.856 38.000 -0.116 0.000 1.343 343 I HN 0.315 nan 8.210 nan 0.000 0.482 344 P HA 0.048 nan 4.420 nan 0.000 0.265 344 P C -1.176 176.058 177.300 -0.110 0.000 1.193 344 P CA 0.600 63.491 63.100 -0.349 0.000 0.765 344 P CB -0.151 31.310 31.700 -0.398 0.000 0.823 345 Y N -1.041 119.215 120.300 -0.074 0.000 3.929 345 Y HA -0.265 4.302 4.550 0.028 0.000 0.225 345 Y C 0.809 176.720 175.900 0.018 0.000 1.200 345 Y CA 0.402 58.517 58.100 0.026 0.000 1.791 345 Y CB -2.406 36.064 38.460 0.017 0.000 1.561 345 Y HN 0.389 nan 8.280 nan 0.000 0.657 346 D N 2.159 122.601 120.400 0.070 0.000 2.472 346 D HA 0.006 4.662 4.640 0.028 0.000 0.248 346 D C -0.781 175.555 176.300 0.060 0.000 1.174 346 D CA -0.826 53.202 54.000 0.046 0.000 0.883 346 D CB 1.053 41.857 40.800 0.007 0.000 1.149 346 D HN 0.176 nan 8.370 nan 0.000 0.488 347 P HA -0.020 nan 4.420 nan 0.000 0.233 347 P C 0.052 177.378 177.300 0.044 0.000 1.167 347 P CA 0.581 63.714 63.100 0.055 0.000 0.770 347 P CB 0.603 32.333 31.700 0.050 0.000 0.837 348 E N 0.392 120.615 120.200 0.038 0.000 2.250 348 E HA 0.253 4.619 4.350 0.028 0.000 0.265 348 E C 0.423 177.047 176.600 0.040 0.000 1.033 348 E CA -0.461 55.961 56.400 0.038 0.000 0.888 348 E CB 1.191 30.911 29.700 0.033 0.000 1.151 348 E HN 0.051 nan 8.360 nan 0.000 0.412 349 S N 0.724 116.461 115.700 0.061 0.000 2.593 349 S HA 0.139 4.625 4.470 0.028 0.000 0.269 349 S C -1.665 172.962 174.600 0.046 0.000 1.334 349 S CA -1.007 57.243 58.200 0.084 0.000 1.015 349 S CB 0.851 64.149 63.200 0.164 0.000 0.912 349 S HN 0.219 nan 8.310 nan 0.000 0.541 350 P HA -0.073 nan 4.420 nan 0.000 0.223 350 P C 0.598 177.714 177.300 -0.306 0.000 1.144 350 P CA 1.195 64.166 63.100 -0.215 0.000 0.783 350 P CB -0.220 31.256 31.700 -0.373 0.000 0.771 351 F N -1.770 118.169 119.950 -0.019 0.000 2.776 351 F HA 0.032 4.575 4.527 0.027 0.000 0.300 351 F C 2.123 177.917 175.800 -0.011 0.000 1.116 351 F CA 0.323 58.314 58.000 -0.015 0.000 1.375 351 F CB -0.180 38.812 39.000 -0.014 0.000 1.109 351 F HN -0.262 nan 8.300 nan 0.000 0.585 352 V N -1.864 118.130 119.914 0.133 0.000 3.001 352 V HA 0.156 4.293 4.120 0.028 0.000 0.228 352 V C 0.625 176.738 176.094 0.033 0.000 1.204 352 V CA 0.881 63.228 62.300 0.078 0.000 1.247 352 V CB -0.083 31.784 31.823 0.074 0.000 1.093 352 V HN 0.371 nan 8.190 nan 0.000 0.504 353 T N -0.774 113.792 114.554 0.020 0.000 0.541 353 T HA -0.225 4.141 4.350 0.028 0.000 0.774 353 T C 0.153 174.855 174.700 0.003 0.000 0.992 353 T CA 0.355 62.453 62.100 -0.003 0.000 4.077 353 T CB -1.473 67.378 68.868 -0.028 0.000 2.303 353 T HN 0.370 nan 8.240 nan 0.000 0.398 354 S N 1.004 116.701 115.700 -0.005 0.000 2.602 354 S HA 0.593 5.079 4.470 0.028 0.000 0.240 354 S C 0.738 175.330 174.600 -0.013 0.000 0.992 354 S CA -0.052 58.148 58.200 0.000 0.000 0.971 354 S CB 0.618 63.822 63.200 0.008 0.000 0.855 354 S HN 1.259 nan 8.310 nan 0.000 0.481 355 G N 1.562 110.345 108.800 -0.028 0.000 2.690 355 G HA2 0.691 4.668 3.960 0.028 0.000 0.291 355 G HA3 0.691 4.668 3.960 0.028 0.000 0.291 355 G C -1.221 173.646 174.900 -0.054 0.000 1.403 355 G CA -0.897 44.175 45.100 -0.046 0.000 0.864 355 G HN 0.302 nan 8.290 nan 0.000 0.480 356 I N -1.705 118.821 120.570 -0.074 0.000 2.530 356 I HA 0.759 4.945 4.170 0.028 0.000 0.297 356 I C -0.239 175.828 176.117 -0.084 0.000 1.011 356 I CA -1.218 60.036 61.300 -0.077 0.000 1.107 356 I CB 2.394 40.341 38.000 -0.088 0.000 1.285 356 I HN 0.431 nan 8.210 nan 0.000 0.436 357 R N 5.528 125.987 120.500 -0.070 0.000 2.368 357 R HA 0.764 5.121 4.340 0.028 0.000 0.302 357 R C -1.499 174.764 176.300 -0.062 0.000 1.002 357 R CA -0.561 55.496 56.100 -0.072 0.000 0.929 357 R CB 1.322 31.585 30.300 -0.062 0.000 1.073 357 R HN 0.808 nan 8.270 nan 0.000 0.464 358 I N 2.385 122.912 120.570 -0.072 0.000 2.619 358 I HA 0.453 4.640 4.170 0.028 0.000 0.292 358 I C -0.069 176.014 176.117 -0.056 0.000 1.100 358 I CA -0.738 60.530 61.300 -0.054 0.000 1.043 358 I CB 2.496 40.457 38.000 -0.065 0.000 1.239 358 I HN 0.775 nan 8.210 nan 0.000 0.420 359 G N 1.338 110.128 108.800 -0.015 0.000 2.619 359 G HA2 0.512 4.488 3.960 0.028 0.000 0.296 359 G HA3 0.512 4.488 3.960 0.028 0.000 0.296 359 G C 0.083 175.011 174.900 0.046 0.000 1.334 359 G CA -0.265 44.839 45.100 0.008 0.000 0.934 359 G HN 0.579 nan 8.290 nan 0.000 0.476 360 T N -2.238 112.359 114.554 0.071 0.000 3.054 360 T HA 0.374 4.741 4.350 0.028 0.000 0.255 360 T C 2.145 176.888 174.700 0.070 0.000 1.035 360 T CA 1.208 63.346 62.100 0.063 0.000 0.941 360 T CB 0.660 69.558 68.868 0.051 0.000 1.026 360 T HN 0.738 nan 8.240 nan 0.000 0.533 361 A N 1.993 124.872 122.820 0.098 0.000 1.883 361 A HA 0.232 4.568 4.320 0.028 0.000 0.217 361 A C 2.710 180.390 177.584 0.159 0.000 1.186 361 A CA 1.894 54.005 52.037 0.122 0.000 0.624 361 A CB -1.386 17.689 19.000 0.125 0.000 0.822 361 A HN 0.727 nan 8.150 nan 0.000 0.444 362 A N -0.155 122.687 122.820 0.038 0.000 1.855 362 A HA 0.006 4.343 4.320 0.028 0.000 0.215 362 A C 2.357 180.016 177.584 0.124 0.000 1.191 362 A CA 2.415 54.430 52.037 -0.038 0.000 0.613 362 A CB -1.359 17.484 19.000 -0.262 0.000 0.829 362 A HN 1.153 nan 8.150 nan 0.000 0.442 363 V N -2.325 117.585 119.914 -0.006 0.000 2.407 363 V HA -0.183 3.953 4.120 0.028 0.000 0.248 363 V C 2.179 178.236 176.094 -0.062 0.000 1.055 363 V CA 2.675 64.831 62.300 -0.239 0.000 1.049 363 V CB -1.963 29.682 31.823 -0.297 0.000 0.662 363 V HN 0.433 nan 8.190 nan 0.000 0.455 364 T N 0.492 115.115 114.554 0.115 0.000 2.746 364 T HA -0.165 4.202 4.350 0.028 0.000 0.267 364 T C 1.946 176.843 174.700 0.328 0.000 1.039 364 T CA 2.247 64.475 62.100 0.214 0.000 1.142 364 T CB -0.666 68.276 68.868 0.123 0.000 0.866 364 T HN 0.651 nan 8.240 nan 0.000 0.444 365 T N 1.879 116.653 114.554 0.367 0.000 2.720 365 T HA -0.072 4.294 4.350 0.028 0.000 0.268 365 T C 1.976 176.756 174.700 0.133 0.000 1.037 365 T CA 0.823 63.047 62.100 0.207 0.000 1.144 365 T CB -0.124 68.850 68.868 0.176 0.000 0.864 365 T HN 0.184 nan 8.240 nan 0.000 0.444 366 R N 0.443 121.002 120.500 0.098 0.000 2.339 366 R HA 0.114 4.471 4.340 0.028 0.000 0.199 366 R C 1.761 178.132 176.300 0.118 0.000 1.018 366 R CA 0.699 56.799 56.100 -0.001 0.000 1.036 366 R CB -0.428 29.750 30.300 -0.204 0.000 0.899 366 R HN 0.590 nan 8.270 nan 0.000 0.473 367 G N 0.239 109.151 108.800 0.187 0.000 2.163 367 G HA2 -0.239 3.738 3.960 0.028 0.000 0.213 367 G HA3 -0.239 3.738 3.960 0.028 0.000 0.213 367 G C 0.163 175.279 174.900 0.360 0.000 0.991 367 G CA -0.532 44.711 45.100 0.238 0.000 0.653 367 G HN 0.296 nan 8.290 nan 0.000 0.518 368 F N 1.056 121.050 119.950 0.074 0.000 2.529 368 F HA 0.450 4.995 4.527 0.030 0.000 0.365 368 F C 1.476 177.305 175.800 0.049 0.000 1.102 368 F CA 0.143 58.176 58.000 0.055 0.000 1.271 368 F CB 1.054 40.088 39.000 0.057 0.000 1.120 368 F HN 0.216 nan 8.300 nan 0.000 0.579 369 G N 2.249 111.139 108.800 0.150 0.000 3.209 369 G HA2 0.414 4.390 3.960 0.028 0.000 0.236 369 G HA3 0.414 4.390 3.960 0.028 0.000 0.236 369 G C 0.529 175.459 174.900 0.051 0.000 1.329 369 G CA -0.815 44.336 45.100 0.085 0.000 1.015 369 G HN 0.587 nan 8.290 nan 0.000 0.571 370 L N -0.067 121.173 121.223 0.030 0.000 2.046 370 L HA -0.059 4.298 4.340 0.028 0.000 0.208 370 L C 2.775 179.647 176.870 0.004 0.000 1.077 370 L CA 1.073 55.925 54.840 0.020 0.000 0.747 370 L CB -0.289 41.778 42.059 0.014 0.000 0.896 370 L HN 0.379 nan 8.230 nan 0.000 0.432 371 E N 0.393 120.583 120.200 -0.016 0.000 2.110 371 E HA -0.216 4.150 4.350 0.028 0.000 0.193 371 E C 2.087 178.650 176.600 -0.061 0.000 0.988 371 E CA 1.177 57.556 56.400 -0.035 0.000 0.804 371 E CB -0.140 29.532 29.700 -0.047 0.000 0.745 371 E HN 0.495 nan 8.360 nan 0.000 0.458 372 E N -0.035 120.107 120.200 -0.097 0.000 2.152 372 E HA -0.065 4.302 4.350 0.028 0.000 0.192 372 E C 1.952 178.535 176.600 -0.029 0.000 0.983 372 E CA 0.668 56.965 56.400 -0.171 0.000 0.818 372 E CB -0.095 29.367 29.700 -0.397 0.000 0.758 372 E HN 0.125 nan 8.360 nan 0.000 0.467 373 M N 0.775 120.393 119.600 0.029 0.000 2.086 373 M HA -0.132 4.365 4.480 0.028 0.000 0.261 373 M C 1.340 177.662 176.300 0.036 0.000 1.067 373 M CA 1.371 56.705 55.300 0.057 0.000 1.116 373 M CB -0.929 31.704 32.600 0.056 0.000 1.348 373 M HN 0.040 nan 8.290 nan 0.000 0.407 374 D N 0.277 120.688 120.400 0.018 0.000 2.133 374 D HA -0.201 4.456 4.640 0.028 0.000 0.195 374 D C 1.989 178.299 176.300 0.017 0.000 0.997 374 D CA 1.517 55.528 54.000 0.017 0.000 0.840 374 D CB -0.251 40.552 40.800 0.006 0.000 0.947 374 D HN 0.411 nan 8.370 nan 0.000 0.452 375 E N 0.552 120.751 120.200 -0.002 0.000 2.072 375 E HA -0.083 4.283 4.350 0.028 0.000 0.191 375 E C 2.149 178.762 176.600 0.022 0.000 0.985 375 E CA 0.632 57.030 56.400 -0.004 0.000 0.801 375 E CB -0.367 29.308 29.700 -0.042 0.000 0.750 375 E HN 0.278 nan 8.360 nan 0.000 0.452 376 I N 0.568 121.161 120.570 0.037 0.000 2.163 376 I HA -0.291 3.895 4.170 0.028 0.000 0.243 376 I C 2.400 178.553 176.117 0.060 0.000 1.085 376 I CA 1.206 62.544 61.300 0.064 0.000 1.347 376 I CB -0.426 37.635 38.000 0.101 0.000 1.044 376 I HN 0.230 nan 8.210 nan 0.000 0.408 377 A N 0.631 123.489 122.820 0.063 0.000 1.902 377 A HA -0.186 4.150 4.320 0.028 0.000 0.217 377 A C 2.535 180.190 177.584 0.118 0.000 1.181 377 A CA 1.911 54.002 52.037 0.089 0.000 0.623 377 A CB -0.881 18.174 19.000 0.091 0.000 0.818 377 A HN 0.443 nan 8.150 nan 0.000 0.443 378 A N -0.149 122.719 122.820 0.080 0.000 1.902 378 A HA -0.081 4.256 4.320 0.028 0.000 0.217 378 A C 2.113 179.742 177.584 0.074 0.000 1.181 378 A CA 1.562 53.640 52.037 0.069 0.000 0.623 378 A CB -0.589 18.434 19.000 0.039 0.000 0.818 378 A HN 0.506 nan 8.150 nan 0.000 0.443 379 I N -0.390 120.219 120.570 0.065 0.000 2.252 379 I HA -0.234 3.952 4.170 0.028 0.000 0.245 379 I C 2.275 178.440 176.117 0.080 0.000 1.102 379 I CA 1.182 62.518 61.300 0.061 0.000 1.385 379 I CB -0.311 37.718 38.000 0.048 0.000 1.064 379 I HN 0.291 nan 8.210 nan 0.000 0.414 380 I N 0.742 121.365 120.570 0.088 0.000 2.163 380 I HA -0.251 3.935 4.170 0.028 0.000 0.243 380 I C 2.687 178.947 176.117 0.237 0.000 1.085 380 I CA 1.731 63.086 61.300 0.093 0.000 1.347 380 I CB -0.979 37.015 38.000 -0.011 0.000 1.044 380 I HN 0.292 nan 8.210 nan 0.000 0.408 381 G N 1.124 110.122 108.800 0.331 0.000 2.446 381 G HA2 -0.291 3.686 3.960 0.028 0.000 0.217 381 G HA3 -0.291 3.686 3.960 0.028 0.000 0.217 381 G C 1.653 176.644 174.900 0.150 0.000 1.168 381 G CA 0.890 46.175 45.100 0.308 0.000 0.771 381 G HN 0.289 nan 8.290 nan 0.000 0.551 382 L N 0.727 122.012 121.223 0.102 0.000 2.013 382 L HA -0.098 4.258 4.340 0.028 0.000 0.212 382 L C 2.896 179.807 176.870 0.069 0.000 1.073 382 L CA 1.772 56.651 54.840 0.064 0.000 0.753 382 L CB -0.613 41.475 42.059 0.049 0.000 0.890 382 L HN 0.099 nan 8.230 nan 0.000 0.432 383 V N -0.394 119.570 119.914 0.084 0.000 2.270 383 V HA -0.273 3.863 4.120 0.028 0.000 0.245 383 V C 2.484 178.631 176.094 0.087 0.000 1.043 383 V CA 2.051 64.394 62.300 0.071 0.000 1.014 383 V CB -0.520 31.338 31.823 0.059 0.000 0.645 383 V HN 0.450 nan 8.190 nan 0.000 0.447 384 L N -0.551 120.757 121.223 0.141 0.000 2.291 384 L HA -0.081 4.275 4.340 0.028 0.000 0.214 384 L C 2.253 179.206 176.870 0.139 0.000 1.120 384 L CA 1.244 56.185 54.840 0.168 0.000 0.799 384 L CB -0.498 41.730 42.059 0.281 0.000 0.925 384 L HN 0.321 nan 8.230 nan 0.000 0.446 385 K N 0.250 120.713 120.400 0.104 0.000 2.426 385 K HA 0.049 4.386 4.320 0.028 0.000 0.193 385 K C -0.039 176.579 176.600 0.029 0.000 1.028 385 K CA 0.334 56.644 56.287 0.038 0.000 1.047 385 K CB 0.139 32.631 32.500 -0.014 0.000 0.821 385 K HN 0.324 nan 8.250 nan 0.000 0.513 386 N N 0.076 118.800 118.700 0.040 0.000 2.646 386 N HA 0.052 4.809 4.740 0.028 0.000 0.303 386 N C 0.285 175.814 175.510 0.031 0.000 1.921 386 N CA -0.116 52.951 53.050 0.029 0.000 0.872 386 N CB 1.408 39.910 38.487 0.024 0.000 1.327 386 N HN -0.208 nan 8.380 nan 0.000 0.492 387 V N -0.442 119.493 119.914 0.034 0.000 2.594 387 V HA -0.103 4.034 4.120 0.028 0.000 0.253 387 V C 2.048 178.157 176.094 0.025 0.000 1.069 387 V CA 2.115 64.435 62.300 0.033 0.000 1.082 387 V CB -0.344 31.501 31.823 0.035 0.000 0.680 387 V HN 0.629 nan 8.190 nan 0.000 0.469 388 G N -1.098 107.715 108.800 0.021 0.000 3.141 388 G HA2 0.083 4.059 3.960 0.028 0.000 0.218 388 G HA3 0.083 4.059 3.960 0.028 0.000 0.218 388 G C 0.548 175.457 174.900 0.015 0.000 1.170 388 G CA 0.607 45.717 45.100 0.017 0.000 0.769 388 G HN 0.424 nan 8.290 nan 0.000 0.546 389 S N 0.316 116.026 115.700 0.017 0.000 2.532 389 S HA 0.322 4.808 4.470 0.028 0.000 0.318 389 S C 1.003 175.613 174.600 0.016 0.000 1.083 389 S CA -0.579 57.630 58.200 0.015 0.000 1.131 389 S CB 0.864 64.072 63.200 0.015 0.000 0.973 389 S HN 0.150 nan 8.310 nan 0.000 0.468 390 E N 3.427 123.635 120.200 0.014 0.000 2.204 390 E HA -0.144 4.222 4.350 0.028 0.000 0.195 390 E C 1.609 178.217 176.600 0.013 0.000 0.990 390 E CA 1.135 57.543 56.400 0.014 0.000 0.821 390 E CB 0.028 29.735 29.700 0.012 0.000 0.750 390 E HN 0.784 nan 8.360 nan 0.000 0.477 391 Q N 0.121 119.929 119.800 0.012 0.000 2.050 391 Q HA -0.079 4.278 4.340 0.028 0.000 0.202 391 Q C 2.185 178.193 176.000 0.014 0.000 0.980 391 Q CA 1.492 57.302 55.803 0.012 0.000 0.840 391 Q CB -0.154 28.590 28.738 0.010 0.000 0.898 391 Q HN 0.250 nan 8.270 nan 0.000 0.424 392 A N 0.772 123.602 122.820 0.016 0.000 1.902 392 A HA -0.157 4.180 4.320 0.028 0.000 0.217 392 A C 2.032 179.629 177.584 0.022 0.000 1.181 392 A CA 1.121 53.169 52.037 0.019 0.000 0.623 392 A CB -0.641 18.372 19.000 0.021 0.000 0.818 392 A HN 0.290 nan 8.150 nan 0.000 0.443 393 L N -1.027 120.209 121.223 0.021 0.000 2.093 393 L HA -0.148 4.209 4.340 0.028 0.000 0.208 393 L C 2.619 179.501 176.870 0.020 0.000 1.085 393 L CA 1.620 56.473 54.840 0.022 0.000 0.755 393 L CB -0.513 41.559 42.059 0.021 0.000 0.904 393 L HN 0.455 nan 8.230 nan 0.000 0.435 394 E N 0.851 121.061 120.200 0.017 0.000 2.072 394 E HA -0.259 4.107 4.350 0.028 0.000 0.191 394 E C 2.025 178.635 176.600 0.016 0.000 0.985 394 E CA 1.390 57.800 56.400 0.016 0.000 0.801 394 E CB -0.021 29.687 29.700 0.013 0.000 0.750 394 E HN 0.386 nan 8.360 nan 0.000 0.452 395 E N -0.390 119.819 120.200 0.016 0.000 2.085 395 E HA -0.236 4.131 4.350 0.028 0.000 0.194 395 E C 1.928 178.539 176.600 0.018 0.000 0.994 395 E CA 1.158 57.567 56.400 0.015 0.000 0.801 395 E CB -0.252 29.457 29.700 0.015 0.000 0.743 395 E HN 0.339 nan 8.360 nan 0.000 0.453 396 A N 1.410 124.243 122.820 0.022 0.000 1.883 396 A HA -0.221 4.116 4.320 0.028 0.000 0.217 396 A C 2.204 179.803 177.584 0.025 0.000 1.186 396 A CA 1.675 53.727 52.037 0.026 0.000 0.624 396 A CB -0.625 18.393 19.000 0.031 0.000 0.822 396 A HN 0.225 nan 8.150 nan 0.000 0.444 397 R N -0.533 119.980 120.500 0.023 0.000 2.096 397 R HA -0.222 4.135 4.340 0.028 0.000 0.240 397 R C 2.453 178.766 176.300 0.021 0.000 1.139 397 R CA 2.140 58.253 56.100 0.022 0.000 0.952 397 R CB -0.300 30.012 30.300 0.019 0.000 0.854 397 R HN 0.728 nan 8.270 nan 0.000 0.436 398 Q N -0.696 119.115 119.800 0.018 0.000 2.119 398 Q HA -0.142 4.215 4.340 0.028 0.000 0.201 398 Q C 2.184 178.192 176.000 0.014 0.000 0.972 398 Q CA 1.383 57.195 55.803 0.015 0.000 0.847 398 Q CB 0.022 28.768 28.738 0.012 0.000 0.903 398 Q HN 0.326 nan 8.270 nan 0.000 0.433 399 R N -0.193 120.316 120.500 0.014 0.000 2.090 399 R HA -0.069 4.288 4.340 0.028 0.000 0.228 399 R C 2.292 178.601 176.300 0.015 0.000 1.110 399 R CA 0.933 57.039 56.100 0.010 0.000 0.973 399 R CB -0.166 30.141 30.300 0.012 0.000 0.869 399 R HN 0.066 nan 8.270 nan 0.000 0.440 400 V N 1.002 120.932 119.914 0.027 0.000 2.295 400 V HA -0.240 3.896 4.120 0.028 0.000 0.246 400 V C 2.408 178.524 176.094 0.036 0.000 1.049 400 V CA 2.016 64.341 62.300 0.041 0.000 1.024 400 V CB -0.680 31.169 31.823 0.043 0.000 0.648 400 V HN 0.404 nan 8.190 nan 0.000 0.447 401 A N -0.034 122.801 122.820 0.025 0.000 1.933 401 A HA -0.115 4.222 4.320 0.028 0.000 0.218 401 A C 2.405 180.000 177.584 0.019 0.000 1.175 401 A CA 2.010 54.060 52.037 0.021 0.000 0.628 401 A CB -0.704 18.309 19.000 0.022 0.000 0.814 401 A HN 0.579 nan 8.150 nan 0.000 0.444 402 A N -0.422 122.404 122.820 0.010 0.000 1.933 402 A HA -0.008 4.328 4.320 0.028 0.000 0.218 402 A C 2.148 179.721 177.584 -0.018 0.000 1.175 402 A CA 1.441 53.477 52.037 -0.002 0.000 0.628 402 A CB -0.487 18.506 19.000 -0.011 0.000 0.814 402 A HN 0.476 nan 8.150 nan 0.000 0.444 403 L N -0.348 120.865 121.223 -0.018 0.000 2.072 403 L HA -0.099 4.257 4.340 0.028 0.000 0.205 403 L C 2.631 179.546 176.870 0.075 0.000 1.079 403 L CA 1.677 56.483 54.840 -0.056 0.000 0.752 403 L CB -0.470 41.567 42.059 -0.036 0.000 0.906 403 L HN 0.605 nan 8.230 nan 0.000 0.436 404 T N -3.198 111.411 114.554 0.092 0.000 3.169 404 T HA 0.133 4.500 4.350 0.028 0.000 0.250 404 T C 0.031 174.716 174.700 -0.024 0.000 1.111 404 T CA 0.096 62.200 62.100 0.007 0.000 1.010 404 T CB -0.606 68.181 68.868 -0.136 0.000 0.984 404 T HN 0.549 nan 8.240 nan 0.000 0.537 405 D N -1.309 119.112 120.400 0.036 0.000 10.746 405 D HA 0.266 4.922 4.640 0.028 0.000 0.347 405 D C -0.146 176.198 176.300 0.073 0.000 3.135 405 D CA 0.511 54.548 54.000 0.060 0.000 2.657 405 D CB -1.001 39.851 40.800 0.087 0.000 1.219 405 D HN 0.954 nan 8.370 nan 0.000 0.943 406 G N 0.000 108.835 108.800 0.058 0.000 5.446 406 G HA2 0.000 3.977 3.960 0.028 0.000 0.244 406 G HA3 0.000 3.977 3.960 0.028 0.000 0.244 406 G CA 0.000 nan 45.100 nan 0.000 0.502 406 G HN 0.000 nan 8.290 nan 0.000 0.925