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 2zys_1_A DATA FIRST_RESID 20 DATA SEQUENCE EDFRPVVFVH GLAGSAGQFE SQGMRFAANG YPAEYVKTFE YDTISWALVV DATA SEQUENCE ETDMLFSGLG SEFGLNISQI IDPETLDKIL SKSRERLIDE TFSRLDRVID DATA SEQUENCE EALAESGADK VDLVGHSMGT FFLVRYVNSS PERAAKVAHL ILLDGVWGVD DATA SEQUENCE APEGIPTLAV FGNPKALPAL GLPEEKVVYN ATNVYFNNMT HVQLCTSPET DATA SEQUENCE FAVMFEFING YKPATTDIVP QDGDYVKVKG KFLAFATNGD VSGWLSIYPI DATA SEQUENCE DENGKRLTRL PVKFMRVKGD FEVRLRKGQL YEFQFRKDFS PIIYHYYRAP DATA SEQUENCE FVRDDLWARF LVSKPPLDVE LLILPERLSP AAKETSGLLL IRYKEMIGEY DATA SEQUENCE DEEIGGVDEV YVNGVNVCTE RICPIERAVN GLWVFDRGAD GKSDLDREVV DATA SEQUENCE RYSIMPFMSA ADLVVPAEGT ISIAVKSRTG GEESFTIPAW SADRHSIIVQ DATA SEQUENCE FSDYIVDKLA 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 20 E HA 0.000 nan 4.350 nan 0.000 0.291 20 E C 0.000 176.340 176.600 -0.433 0.000 1.382 20 E CA 0.000 56.230 56.400 -0.284 0.000 0.976 20 E CB 0.000 29.515 29.700 -0.309 0.000 0.812 21 D N 1.734 121.850 120.400 -0.474 0.000 2.646 21 D HA 0.450 5.087 4.640 -0.005 0.000 0.245 21 D C -0.846 175.089 176.300 -0.608 0.000 1.099 21 D CA -0.394 53.307 54.000 -0.498 0.000 0.849 21 D CB 0.944 41.611 40.800 -0.222 0.000 1.448 21 D HN 0.134 nan 8.370 nan 0.000 0.489 22 F N 1.591 121.365 119.950 -0.294 0.000 2.403 22 F HA 0.461 4.986 4.527 -0.003 0.000 0.326 22 F C 0.927 176.584 175.800 -0.238 0.000 1.081 22 F CA -0.807 56.952 58.000 -0.402 0.000 1.041 22 F CB 1.016 39.466 39.000 -0.916 0.000 1.234 22 F HN 0.132 nan 8.300 nan 0.000 0.503 23 R N 0.658 121.242 120.500 0.139 0.000 2.589 23 R HA 0.636 4.973 4.340 -0.005 0.000 0.293 23 R C -3.082 173.416 176.300 0.331 0.000 0.963 23 R CA -2.172 54.045 56.100 0.195 0.000 0.905 23 R CB 0.668 31.068 30.300 0.166 0.000 1.144 23 R HN 0.240 nan 8.270 nan 0.000 0.459 24 P HA -0.108 nan 4.420 nan 0.000 0.267 24 P C -0.857 176.599 177.300 0.261 0.000 1.201 24 P CA -0.303 63.057 63.100 0.434 0.000 0.775 24 P CB 0.611 32.517 31.700 0.343 0.000 0.854 25 V N 3.705 123.727 119.914 0.181 0.000 2.656 25 V HA 0.440 4.558 4.120 -0.005 0.000 0.307 25 V C -0.852 175.254 176.094 0.020 0.000 1.051 25 V CA -0.754 61.581 62.300 0.058 0.000 0.893 25 V CB 2.247 34.023 31.823 -0.078 0.000 0.999 25 V HN 0.143 nan 8.190 nan 0.000 0.426 26 V N 6.850 126.747 119.914 -0.030 0.000 2.495 26 V HA 0.524 4.641 4.120 -0.005 0.000 0.298 26 V C -0.736 175.267 176.094 -0.151 0.000 1.031 26 V CA -0.576 61.683 62.300 -0.069 0.000 0.871 26 V CB 1.620 33.368 31.823 -0.125 0.000 0.988 26 V HN 0.759 nan 8.190 nan 0.000 0.432 27 F N 5.163 124.901 119.950 -0.352 0.000 2.467 27 F HA 0.714 5.237 4.527 -0.005 0.000 0.336 27 F C -0.495 175.078 175.800 -0.379 0.000 1.123 27 F CA -0.619 57.024 58.000 -0.594 0.000 0.964 27 F CB 1.688 40.036 39.000 -1.086 0.000 1.136 27 F HN 0.235 nan 8.300 nan 0.000 0.447 28 V N 7.272 126.505 119.914 -1.135 0.000 2.313 28 V HA 0.197 4.314 4.120 -0.005 0.000 0.278 28 V C 0.266 175.676 176.094 -1.140 0.000 1.017 28 V CA -0.710 61.016 62.300 -0.957 0.000 0.823 28 V CB 0.536 31.846 31.823 -0.855 0.000 1.010 28 V HN 0.830 nan 8.190 nan 0.000 0.443 29 H N 3.096 121.736 119.070 -0.715 0.000 2.730 29 H HA 0.441 4.995 4.556 -0.004 0.000 0.376 29 H C 0.479 175.625 175.328 -0.303 0.000 1.299 29 H CA 0.106 55.868 56.048 -0.475 0.000 1.447 29 H CB 1.160 30.773 29.762 -0.248 0.000 1.493 29 H HN 0.591 nan 8.280 nan 0.000 0.619 30 G N 0.168 108.911 108.800 -0.096 0.000 2.606 30 G HA2 0.333 4.291 3.960 -0.005 0.000 0.262 30 G HA3 0.333 4.291 3.960 -0.005 0.000 0.262 30 G C -0.512 174.407 174.900 0.032 0.000 1.394 30 G CA -0.949 44.108 45.100 -0.071 0.000 1.044 30 G HN 0.632 nan 8.290 nan 0.000 0.553 31 L N 0.227 121.498 121.223 0.079 0.000 2.513 31 L HA 0.378 4.716 4.340 -0.005 0.000 0.272 31 L C 1.349 178.209 176.870 -0.016 0.000 1.187 31 L CA 1.474 56.349 54.840 0.058 0.000 0.895 31 L CB 0.369 42.491 42.059 0.105 0.000 1.147 31 L HN 1.696 nan 8.230 nan 0.000 0.483 32 A N 2.682 125.400 122.820 -0.171 0.000 2.860 32 A HA -0.126 4.192 4.320 -0.005 0.000 0.267 32 A C 0.736 178.159 177.584 -0.268 0.000 1.421 32 A CA 1.025 52.853 52.037 -0.348 0.000 0.831 32 A CB -2.599 16.310 19.000 -0.152 0.000 1.041 32 A HN 1.298 nan 8.150 nan 0.000 0.623 33 G N -1.869 106.745 108.800 -0.311 0.000 2.671 33 G HA2 0.986 4.943 3.960 -0.005 0.000 0.275 33 G HA3 0.986 4.943 3.960 -0.005 0.000 0.275 33 G C 0.027 174.457 174.900 -0.784 0.000 1.368 33 G CA 0.502 45.386 45.100 -0.361 0.000 1.044 33 G HN 2.209 nan 8.290 nan 0.000 0.543 34 S N -3.572 111.745 115.700 -0.639 0.000 2.660 34 S HA 0.515 4.982 4.470 -0.005 0.000 0.264 34 S C 1.077 175.596 174.600 -0.136 0.000 1.131 34 S CA 0.604 58.447 58.200 -0.594 0.000 0.846 34 S CB 0.712 63.691 63.200 -0.369 0.000 1.151 34 S HN 1.781 nan 8.310 nan 0.000 0.486 35 A N 0.751 123.549 122.820 -0.038 0.000 2.032 35 A HA 0.167 4.484 4.320 -0.005 0.000 0.221 35 A C 2.184 179.729 177.584 -0.066 0.000 1.165 35 A CA 2.424 54.505 52.037 0.074 0.000 0.645 35 A CB -1.866 17.189 19.000 0.092 0.000 0.807 35 A HN 1.681 nan 8.150 nan 0.000 0.453 36 G N -0.665 108.013 108.800 -0.202 0.000 2.513 36 G HA2 -0.347 3.610 3.960 -0.005 0.000 0.219 36 G HA3 -0.347 3.610 3.960 -0.005 0.000 0.219 36 G C 1.412 175.992 174.900 -0.532 0.000 1.160 36 G CA 1.325 46.212 45.100 -0.355 0.000 0.767 36 G HN 0.558 nan 8.290 nan 0.000 0.571 37 Q N -1.139 118.297 119.800 -0.606 0.000 2.443 37 Q HA 0.047 4.384 4.340 -0.005 0.000 0.213 37 Q C 1.121 176.873 176.000 -0.412 0.000 0.982 37 Q CA 0.589 56.125 55.803 -0.444 0.000 0.894 37 Q CB -0.165 28.526 28.738 -0.079 0.000 0.947 37 Q HN 0.521 nan 8.270 nan 0.000 0.480 38 F N -0.937 118.534 119.950 -0.799 0.000 2.764 38 F HA 0.233 4.756 4.527 -0.005 0.000 0.310 38 F C 1.326 176.620 175.800 -0.844 0.000 1.124 38 F CA -0.579 56.768 58.000 -1.088 0.000 1.252 38 F CB 0.449 38.350 39.000 -1.832 0.000 1.010 38 F HN 0.064 nan 8.300 nan 0.000 0.518 39 E N -0.819 119.063 120.200 -0.529 0.000 2.112 39 E HA -0.091 4.256 4.350 -0.005 0.000 0.190 39 E C 1.609 177.872 176.600 -0.562 0.000 0.979 39 E CA 1.466 57.612 56.400 -0.422 0.000 0.814 39 E CB 0.014 29.685 29.700 -0.050 0.000 0.762 39 E HN 0.180 nan 8.360 nan 0.000 0.460 40 S N 0.233 115.646 115.700 -0.478 0.000 2.414 40 S HA -0.074 4.393 4.470 -0.005 0.000 0.227 40 S C 1.784 175.935 174.600 -0.748 0.000 1.022 40 S CA 0.703 58.612 58.200 -0.485 0.000 0.958 40 S CB -0.073 62.968 63.200 -0.266 0.000 0.797 40 S HN 0.194 nan 8.310 nan 0.000 0.493 41 Q N 1.293 120.517 119.800 -0.961 0.000 2.079 41 Q HA 0.054 4.392 4.340 -0.005 0.000 0.200 41 Q C 2.277 177.536 176.000 -1.236 0.000 0.974 41 Q CA 1.615 56.708 55.803 -1.182 0.000 0.840 41 Q CB -1.201 26.483 28.738 -1.756 0.000 0.898 41 Q HN 0.535 nan 8.270 nan 0.000 0.430 42 G N -0.353 107.472 108.800 -1.626 0.000 2.462 42 G HA2 -0.238 3.719 3.960 -0.005 0.000 0.220 42 G HA3 -0.238 3.719 3.960 -0.005 0.000 0.220 42 G C 1.302 175.496 174.900 -1.177 0.000 1.121 42 G CA 0.875 44.895 45.100 -1.800 0.000 0.758 42 G HN 0.306 nan 8.290 nan 0.000 0.559 43 M N -0.618 118.433 119.600 -0.915 0.000 2.435 43 M HA 0.153 4.630 4.480 -0.005 0.000 0.265 43 M C 2.653 178.684 176.300 -0.449 0.000 1.104 43 M CA 0.423 55.490 55.300 -0.388 0.000 1.140 43 M CB 0.057 32.504 32.600 -0.254 0.000 1.372 43 M HN 0.103 nan 8.290 nan 0.000 0.456 44 R N -0.374 119.684 120.500 -0.737 0.000 2.090 44 R HA -0.029 4.308 4.340 -0.005 0.000 0.228 44 R C 1.875 177.647 176.300 -0.881 0.000 1.110 44 R CA 1.207 56.722 56.100 -0.975 0.000 0.973 44 R CB -0.213 29.066 30.300 -1.702 0.000 0.869 44 R HN 0.249 nan 8.270 nan 0.000 0.440 45 F N 0.913 120.308 119.950 -0.924 0.000 2.186 45 F HA -0.088 4.435 4.527 -0.006 0.000 0.299 45 F C 2.542 178.205 175.800 -0.228 0.000 1.090 45 F CA 1.112 58.817 58.000 -0.492 0.000 1.307 45 F CB -0.529 38.017 39.000 -0.757 0.000 1.019 45 F HN 0.046 nan 8.300 nan 0.000 0.489 46 A N 0.220 123.022 122.820 -0.030 0.000 1.851 46 A HA -0.149 4.168 4.320 -0.005 0.000 0.216 46 A C 2.371 179.971 177.584 0.025 0.000 1.195 46 A CA 1.962 54.037 52.037 0.064 0.000 0.622 46 A CB -1.428 17.634 19.000 0.103 0.000 0.831 46 A HN 0.284 nan 8.150 nan 0.000 0.444 47 A N -0.798 121.994 122.820 -0.047 0.000 2.178 47 A HA -0.091 4.226 4.320 -0.005 0.000 0.218 47 A C 1.395 178.961 177.584 -0.031 0.000 1.157 47 A CA 1.559 53.573 52.037 -0.039 0.000 0.689 47 A CB -0.658 18.296 19.000 -0.076 0.000 0.787 47 A HN 0.600 nan 8.150 nan 0.000 0.465 48 N N -1.397 117.273 118.700 -0.051 0.000 2.279 48 N HA 0.379 5.116 4.740 -0.005 0.000 0.226 48 N C 0.962 176.505 175.510 0.055 0.000 1.126 48 N CA 0.941 53.959 53.050 -0.053 0.000 0.846 48 N CB 0.705 39.007 38.487 -0.308 0.000 1.050 48 N HN 0.467 nan 8.380 nan 0.000 0.502 49 G N -0.102 108.736 108.800 0.064 0.000 2.784 49 G HA2 -0.297 3.660 3.960 -0.005 0.000 0.204 49 G HA3 -0.297 3.660 3.960 -0.005 0.000 0.204 49 G C -0.187 174.708 174.900 -0.008 0.000 1.300 49 G CA -0.655 44.507 45.100 0.103 0.000 0.863 49 G HN 0.296 nan 8.290 nan 0.000 0.541 50 Y N 3.491 123.520 120.300 -0.452 0.000 2.981 50 Y HA 0.214 4.762 4.550 -0.004 0.000 0.359 50 Y C -1.609 174.287 175.900 -0.006 0.000 1.271 50 Y CA 0.493 58.392 58.100 -0.335 0.000 1.617 50 Y CB 0.061 38.412 38.460 -0.181 0.000 1.154 50 Y HN 0.180 nan 8.280 nan 0.000 0.570 51 P HA 0.050 nan 4.420 nan 0.000 0.271 51 P C 0.069 177.620 177.300 0.418 0.000 1.216 51 P CA 0.469 63.784 63.100 0.358 0.000 0.771 51 P CB 1.252 33.272 31.700 0.534 0.000 0.864 52 A N 3.663 126.649 122.820 0.276 0.000 1.940 52 A HA -0.263 4.055 4.320 -0.005 0.000 0.221 52 A C 1.851 179.586 177.584 0.251 0.000 1.190 52 A CA 1.942 54.141 52.037 0.270 0.000 0.647 52 A CB -1.229 17.843 19.000 0.119 0.000 0.821 52 A HN 0.556 nan 8.150 nan 0.000 0.457 53 E N -1.687 118.596 120.200 0.138 0.000 2.461 53 E HA -0.016 4.331 4.350 -0.005 0.000 0.196 53 E C 0.696 177.288 176.600 -0.014 0.000 1.129 53 E CA 0.349 56.758 56.400 0.014 0.000 0.902 53 E CB -0.466 29.184 29.700 -0.084 0.000 0.963 53 E HN 0.751 nan 8.360 nan 0.000 0.503 54 Y N -1.708 118.689 120.300 0.161 0.000 2.524 54 Y HA 0.169 4.716 4.550 -0.005 0.000 0.270 54 Y C 0.544 176.529 175.900 0.141 0.000 1.094 54 Y CA -0.002 58.201 58.100 0.171 0.000 1.276 54 Y CB 0.838 39.456 38.460 0.263 0.000 1.130 54 Y HN -0.177 nan 8.280 nan 0.000 0.536 55 V N 4.388 124.471 119.914 0.282 0.000 2.326 55 V HA 0.052 4.169 4.120 -0.005 0.000 0.249 55 V C -0.223 176.041 176.094 0.283 0.000 1.114 55 V CA -0.458 61.929 62.300 0.145 0.000 1.028 55 V CB -0.726 31.076 31.823 -0.036 0.000 1.170 55 V HN 0.041 nan 8.190 nan 0.000 0.494 56 K N 3.122 123.629 120.400 0.177 0.000 2.143 56 K HA 0.569 4.886 4.320 -0.005 0.000 0.272 56 K C 0.218 176.923 176.600 0.174 0.000 1.001 56 K CA -0.366 56.020 56.287 0.166 0.000 0.915 56 K CB 1.491 34.047 32.500 0.093 0.000 1.047 56 K HN 0.639 nan 8.250 nan 0.000 0.458 57 T N -1.338 113.337 114.554 0.201 0.000 2.856 57 T HA 0.573 4.921 4.350 -0.005 0.000 0.283 57 T C -0.762 174.037 174.700 0.165 0.000 1.008 57 T CA -0.800 61.428 62.100 0.214 0.000 0.997 57 T CB 0.735 69.760 68.868 0.262 0.000 0.992 57 T HN 0.392 nan 8.240 nan 0.000 0.454 58 F N 1.797 121.705 119.950 -0.069 0.000 2.427 58 F HA 0.563 5.088 4.527 -0.003 0.000 0.348 58 F C -0.226 175.525 175.800 -0.080 0.000 1.125 58 F CA -1.003 56.913 58.000 -0.140 0.000 0.989 58 F CB 1.261 40.062 39.000 -0.331 0.000 1.165 58 F HN 0.733 nan 8.300 nan 0.000 0.442 59 E N 5.625 125.512 120.200 -0.521 0.000 2.221 59 E HA 0.502 4.849 4.350 -0.005 0.000 0.268 59 E C -1.550 174.811 176.600 -0.398 0.000 0.933 59 E CA -0.792 55.500 56.400 -0.180 0.000 0.809 59 E CB 2.479 32.140 29.700 -0.065 0.000 1.190 59 E HN 0.645 nan 8.360 nan 0.000 0.406 60 Y N -2.019 118.129 120.300 -0.253 0.000 2.725 60 Y HA 0.325 4.873 4.550 -0.004 0.000 0.333 60 Y C -1.008 174.893 175.900 0.003 0.000 1.242 60 Y CA -1.477 56.483 58.100 -0.232 0.000 1.059 60 Y CB 0.700 38.971 38.460 -0.315 0.000 1.306 60 Y HN 0.255 nan 8.280 nan 0.000 0.454 61 D N 1.757 122.266 120.400 0.182 0.000 2.398 61 D HA 0.060 4.698 4.640 -0.005 0.000 0.250 61 D C 1.300 177.686 176.300 0.143 0.000 1.287 61 D CA 0.871 54.938 54.000 0.111 0.000 0.992 61 D CB 0.896 41.805 40.800 0.183 0.000 1.071 61 D HN 0.793 nan 8.370 nan 0.000 0.514 62 T N 1.134 115.612 114.554 -0.127 0.000 2.977 62 T HA -0.136 4.211 4.350 -0.005 0.000 0.271 62 T C 1.874 176.648 174.700 0.123 0.000 1.105 62 T CA 0.373 62.453 62.100 -0.034 0.000 1.116 62 T CB 0.082 68.847 68.868 -0.171 0.000 0.878 62 T HN 0.334 nan 8.240 nan 0.000 0.509 63 I N 1.232 121.848 120.570 0.077 0.000 2.400 63 I HA 0.034 4.202 4.170 -0.005 0.000 0.248 63 I C 2.648 178.844 176.117 0.132 0.000 1.109 63 I CA 0.705 62.055 61.300 0.083 0.000 1.425 63 I CB -1.046 36.974 38.000 0.033 0.000 1.094 63 I HN 0.295 nan 8.210 nan 0.000 0.425 64 S N 0.042 115.841 115.700 0.165 0.000 2.406 64 S HA -0.155 4.312 4.470 -0.005 0.000 0.228 64 S C 1.699 176.400 174.600 0.170 0.000 1.020 64 S CA 0.596 58.884 58.200 0.147 0.000 0.965 64 S CB -0.195 63.097 63.200 0.154 0.000 0.798 64 S HN 0.498 nan 8.310 nan 0.000 0.488 65 W N 2.299 123.694 121.300 0.158 0.000 2.380 65 W HA -0.130 4.527 4.660 -0.005 0.000 0.317 65 W C 2.484 179.083 176.519 0.133 0.000 1.196 65 W CA 1.455 58.917 57.345 0.195 0.000 1.307 65 W CB -0.653 29.047 29.460 0.399 0.000 1.157 65 W HN 0.330 nan 8.180 nan 0.000 0.483 66 A N 0.506 123.517 122.820 0.318 0.000 1.933 66 A HA -0.164 4.153 4.320 -0.005 0.000 0.218 66 A C 2.193 179.799 177.584 0.036 0.000 1.175 66 A CA 1.618 53.759 52.037 0.174 0.000 0.628 66 A CB -1.020 18.099 19.000 0.198 0.000 0.814 66 A HN 0.343 nan 8.150 nan 0.000 0.444 67 L N -0.978 120.264 121.223 0.032 0.000 2.068 67 L HA -0.061 4.276 4.340 -0.005 0.000 0.204 67 L C 2.351 179.184 176.870 -0.063 0.000 1.076 67 L CA 0.942 55.777 54.840 -0.007 0.000 0.753 67 L CB -0.391 41.675 42.059 0.012 0.000 0.910 67 L HN 0.247 nan 8.230 nan 0.000 0.439 68 V N -1.328 118.525 119.914 -0.101 0.000 2.878 68 V HA -0.069 4.048 4.120 -0.005 0.000 0.250 68 V C 1.922 177.855 176.094 -0.267 0.000 1.075 68 V CA 0.650 62.856 62.300 -0.156 0.000 1.096 68 V CB 1.014 32.756 31.823 -0.135 0.000 0.724 68 V HN 0.146 nan 8.190 nan 0.000 0.467 69 V N -1.397 118.260 119.914 -0.428 0.000 2.840 69 V HA 0.118 4.236 4.120 -0.005 0.000 0.234 69 V C 1.988 177.890 176.094 -0.321 0.000 1.159 69 V CA 0.406 62.384 62.300 -0.537 0.000 1.194 69 V CB -0.158 30.975 31.823 -1.150 0.000 0.971 69 V HN 0.340 nan 8.190 nan 0.000 0.494 70 E N 1.433 121.471 120.200 -0.270 0.000 2.533 70 E HA -0.118 4.230 4.350 -0.005 0.000 0.203 70 E C 1.607 178.172 176.600 -0.059 0.000 1.101 70 E CA 1.208 57.561 56.400 -0.078 0.000 0.894 70 E CB -0.428 29.261 29.700 -0.018 0.000 0.843 70 E HN 0.796 nan 8.360 nan 0.000 0.552 71 T N -2.630 111.878 114.554 -0.076 0.000 3.223 71 T HA 0.167 4.514 4.350 -0.005 0.000 0.259 71 T C 0.260 174.933 174.700 -0.045 0.000 1.015 71 T CA -0.561 61.507 62.100 -0.053 0.000 0.908 71 T CB 0.167 69.000 68.868 -0.057 0.000 1.054 71 T HN -0.216 nan 8.240 nan 0.000 0.567 72 D N 0.731 121.110 120.400 -0.033 0.000 2.358 72 D HA 0.288 4.925 4.640 -0.005 0.000 0.244 72 D C 1.097 177.396 176.300 -0.002 0.000 1.163 72 D CA -0.416 53.568 54.000 -0.028 0.000 0.945 72 D CB 0.683 41.477 40.800 -0.011 0.000 1.152 72 D HN -0.057 nan 8.370 nan 0.000 0.451 73 M N 1.769 121.354 119.600 -0.026 0.000 2.495 73 M HA 0.031 4.509 4.480 -0.005 0.000 0.237 73 M C 1.122 177.393 176.300 -0.049 0.000 1.131 73 M CA 0.024 55.310 55.300 -0.023 0.000 1.032 73 M CB -0.173 32.406 32.600 -0.036 0.000 1.513 73 M HN 0.416 nan 8.290 nan 0.000 0.488 74 L N 0.163 121.333 121.223 -0.089 0.000 2.129 74 L HA -0.111 4.226 4.340 -0.005 0.000 0.212 74 L C 0.573 177.171 176.870 -0.453 0.000 1.087 74 L CA 2.063 56.725 54.840 -0.297 0.000 0.757 74 L CB -0.555 41.268 42.059 -0.394 0.000 0.896 74 L HN 0.217 nan 8.230 nan 0.000 0.434 75 F N -1.651 118.314 119.950 0.026 0.000 2.815 75 F HA 0.305 4.829 4.527 -0.005 0.000 0.335 75 F C 1.116 176.907 175.800 -0.016 0.000 1.179 75 F CA -0.114 57.908 58.000 0.037 0.000 1.204 75 F CB -0.454 38.644 39.000 0.164 0.000 1.050 75 F HN -0.137 nan 8.300 nan 0.000 0.510 76 S N 0.283 116.045 115.700 0.103 0.000 3.749 76 S HA -0.134 4.333 4.470 -0.005 0.000 0.348 76 S C 1.542 176.164 174.600 0.036 0.000 1.045 76 S CA 0.616 58.843 58.200 0.045 0.000 1.051 76 S CB -1.693 61.523 63.200 0.028 0.000 0.898 76 S HN 1.307 nan 8.310 nan 0.000 0.472 77 G N -0.224 108.603 108.800 0.044 0.000 2.186 77 G HA2 -0.387 3.570 3.960 -0.005 0.000 0.266 77 G HA3 -0.387 3.570 3.960 -0.005 0.000 0.266 77 G C 0.675 175.540 174.900 -0.057 0.000 0.982 77 G CA 0.783 45.880 45.100 -0.004 0.000 0.670 77 G HN 1.170 nan 8.290 nan 0.000 0.533 78 L N 0.985 122.172 121.223 -0.061 0.000 2.265 78 L HA 0.261 4.598 4.340 -0.005 0.000 0.215 78 L C 2.399 179.019 176.870 -0.418 0.000 1.117 78 L CA 3.001 57.749 54.840 -0.153 0.000 0.782 78 L CB -0.727 41.296 42.059 -0.059 0.000 0.914 78 L HN 0.263 nan 8.230 nan 0.000 0.441 79 G N -1.478 106.950 108.800 -0.620 0.000 2.453 79 G HA2 -0.156 3.801 3.960 -0.005 0.000 0.215 79 G HA3 -0.156 3.801 3.960 -0.005 0.000 0.215 79 G C 1.585 176.323 174.900 -0.271 0.000 1.147 79 G CA 0.689 45.291 45.100 -0.831 0.000 0.802 79 G HN 0.568 nan 8.290 nan 0.000 0.535 80 S N 1.006 116.618 115.700 -0.147 0.000 2.368 80 S HA -0.121 4.346 4.470 -0.005 0.000 0.224 80 S C 1.957 176.556 174.600 -0.002 0.000 1.029 80 S CA 1.698 59.878 58.200 -0.032 0.000 0.988 80 S CB -0.327 62.851 63.200 -0.036 0.000 0.838 80 S HN 0.331 nan 8.310 nan 0.000 0.462 81 E N 1.379 121.540 120.200 -0.065 0.000 2.430 81 E HA -0.309 4.038 4.350 -0.005 0.000 0.243 81 E C 1.434 178.020 176.600 -0.024 0.000 1.111 81 E CA 2.463 58.808 56.400 -0.093 0.000 1.097 81 E CB -1.189 28.390 29.700 -0.202 0.000 0.941 81 E HN 0.742 nan 8.360 nan 0.000 0.473 82 F N -1.114 118.818 119.950 -0.030 0.000 2.325 82 F HA 0.029 4.553 4.527 -0.005 0.000 0.299 82 F C 2.245 178.040 175.800 -0.007 0.000 1.090 82 F CA 0.400 58.385 58.000 -0.026 0.000 1.392 82 F CB -0.102 38.898 39.000 0.000 0.000 1.053 82 F HN 0.257 nan 8.300 nan 0.000 0.521 83 G N 0.001 108.930 108.800 0.214 0.000 2.430 83 G HA2 -0.132 3.825 3.960 -0.005 0.000 0.216 83 G HA3 -0.132 3.825 3.960 -0.005 0.000 0.216 83 G C 1.615 176.571 174.900 0.094 0.000 1.146 83 G CA 0.229 45.407 45.100 0.131 0.000 0.793 83 G HN 0.219 nan 8.290 nan 0.000 0.537 84 L N 0.654 121.926 121.223 0.081 0.000 1.971 84 L HA -0.179 4.159 4.340 -0.005 0.000 0.215 84 L C 2.818 179.722 176.870 0.056 0.000 1.072 84 L CA 1.443 56.313 54.840 0.050 0.000 0.758 84 L CB -0.537 41.537 42.059 0.025 0.000 0.889 84 L HN 0.223 nan 8.230 nan 0.000 0.433 85 N N 0.179 118.927 118.700 0.080 0.000 2.058 85 N HA -0.211 4.526 4.740 -0.005 0.000 0.191 85 N C 1.987 177.541 175.510 0.073 0.000 1.037 85 N CA 1.598 54.694 53.050 0.078 0.000 0.848 85 N CB -0.218 38.336 38.487 0.113 0.000 1.021 85 N HN 0.314 nan 8.380 nan 0.000 0.422 86 I N 1.846 122.468 120.570 0.086 0.000 2.530 86 I HA -0.243 3.924 4.170 -0.005 0.000 0.257 86 I C 2.254 178.409 176.117 0.063 0.000 1.179 86 I CA 0.907 62.252 61.300 0.074 0.000 1.440 86 I CB -0.066 37.970 38.000 0.060 0.000 1.087 86 I HN 0.163 nan 8.210 nan 0.000 0.440 87 S N -0.227 115.505 115.700 0.053 0.000 2.423 87 S HA -0.208 4.259 4.470 -0.005 0.000 0.231 87 S C 1.800 176.420 174.600 0.033 0.000 1.014 87 S CA 0.560 58.785 58.200 0.042 0.000 0.965 87 S CB -0.423 62.799 63.200 0.036 0.000 0.785 87 S HN 0.523 nan 8.310 nan 0.000 0.495 88 Q N 0.991 120.809 119.800 0.030 0.000 2.182 88 Q HA -0.178 4.160 4.340 -0.005 0.000 0.213 88 Q C 2.082 178.088 176.000 0.010 0.000 1.000 88 Q CA 1.917 57.730 55.803 0.018 0.000 0.889 88 Q CB -0.634 28.114 28.738 0.016 0.000 0.932 88 Q HN 0.665 nan 8.270 nan 0.000 0.415 89 I N 0.732 121.311 120.570 0.015 0.000 2.916 89 I HA -0.113 4.054 4.170 -0.005 0.000 0.267 89 I C 1.063 177.187 176.117 0.013 0.000 1.263 89 I CA 0.206 61.510 61.300 0.006 0.000 1.471 89 I CB -0.129 37.882 38.000 0.018 0.000 1.089 89 I HN 0.108 nan 8.210 nan 0.000 0.468 90 I N 1.443 122.025 120.570 0.020 0.000 2.634 90 I HA -0.067 4.100 4.170 -0.005 0.000 0.284 90 I C 0.512 176.635 176.117 0.011 0.000 1.124 90 I CA -0.125 61.187 61.300 0.020 0.000 1.417 90 I CB 0.332 38.346 38.000 0.023 0.000 1.396 90 I HN 0.035 nan 8.210 nan 0.000 0.571 91 D N 7.734 128.140 120.400 0.010 0.000 2.424 91 D HA 0.059 4.696 4.640 -0.005 0.000 0.244 91 D C -1.721 174.582 176.300 0.005 0.000 1.134 91 D CA -1.282 52.721 54.000 0.005 0.000 0.881 91 D CB 1.240 42.043 40.800 0.005 0.000 1.191 91 D HN 0.181 nan 8.370 nan 0.000 0.445 92 P HA -0.191 nan 4.420 nan 0.000 0.216 92 P C 0.958 178.259 177.300 0.001 0.000 1.157 92 P CA 1.280 64.380 63.100 0.001 0.000 0.880 92 P CB 0.150 31.850 31.700 -0.001 0.000 0.791 93 E N -1.021 119.180 120.200 0.001 0.000 2.038 93 E HA -0.166 4.181 4.350 -0.005 0.000 0.195 93 E C 1.793 178.394 176.600 0.002 0.000 1.000 93 E CA 2.112 58.512 56.400 0.000 0.000 0.803 93 E CB -0.413 29.287 29.700 -0.001 0.000 0.750 93 E HN 0.283 nan 8.360 nan 0.000 0.448 94 T N 1.186 115.743 114.554 0.005 0.000 2.788 94 T HA -0.161 4.186 4.350 -0.005 0.000 0.268 94 T C 1.957 176.663 174.700 0.010 0.000 1.044 94 T CA 0.973 63.078 62.100 0.009 0.000 1.139 94 T CB -0.283 68.592 68.868 0.012 0.000 0.867 94 T HN 0.163 nan 8.240 nan 0.000 0.454 95 L N 0.882 122.111 121.223 0.009 0.000 2.093 95 L HA -0.073 4.264 4.340 -0.005 0.000 0.208 95 L C 2.400 179.273 176.870 0.005 0.000 1.085 95 L CA 1.644 56.489 54.840 0.009 0.000 0.755 95 L CB -0.394 41.670 42.059 0.009 0.000 0.904 95 L HN 0.146 nan 8.230 nan 0.000 0.435 96 D N 0.174 120.575 120.400 0.002 0.000 2.084 96 D HA -0.238 4.399 4.640 -0.005 0.000 0.194 96 D C 2.014 178.314 176.300 -0.001 0.000 0.990 96 D CA 1.468 55.467 54.000 -0.001 0.000 0.826 96 D CB 0.129 40.928 40.800 -0.002 0.000 0.971 96 D HN 0.370 nan 8.370 nan 0.000 0.453 97 K N 0.206 120.607 120.400 0.002 0.000 2.059 97 K HA -0.181 4.136 4.320 -0.005 0.000 0.212 97 K C 2.397 178.999 176.600 0.004 0.000 1.050 97 K CA 1.245 57.534 56.287 0.003 0.000 0.927 97 K CB -0.142 32.362 32.500 0.006 0.000 0.714 97 K HN 0.267 nan 8.250 nan 0.000 0.447 98 I N 1.042 121.616 120.570 0.007 0.000 2.099 98 I HA -0.323 3.845 4.170 -0.005 0.000 0.239 98 I C 2.288 178.404 176.117 -0.002 0.000 1.066 98 I CA 1.397 62.703 61.300 0.009 0.000 1.324 98 I CB -0.404 37.606 38.000 0.017 0.000 1.037 98 I HN 0.120 nan 8.210 nan 0.000 0.401 99 L N 0.671 121.890 121.223 -0.007 0.000 2.127 99 L HA -0.200 4.137 4.340 -0.005 0.000 0.211 99 L C 2.368 179.224 176.870 -0.024 0.000 1.089 99 L CA 1.531 56.360 54.840 -0.019 0.000 0.757 99 L CB -0.642 41.407 42.059 -0.017 0.000 0.899 99 L HN 0.390 nan 8.230 nan 0.000 0.434 100 S N -1.212 114.478 115.700 -0.017 0.000 2.786 100 S HA 0.003 4.470 4.470 -0.005 0.000 0.223 100 S C 0.577 175.166 174.600 -0.019 0.000 0.956 100 S CA -0.223 57.966 58.200 -0.018 0.000 0.961 100 S CB -0.292 62.901 63.200 -0.013 0.000 0.784 100 S HN 0.114 nan 8.310 nan 0.000 0.519 101 K N 2.137 122.524 120.400 -0.022 0.000 2.118 101 K HA 0.394 4.711 4.320 -0.005 0.000 0.264 101 K C -0.138 176.439 176.600 -0.039 0.000 1.000 101 K CA -0.538 55.736 56.287 -0.022 0.000 0.929 101 K CB 1.179 33.672 32.500 -0.013 0.000 1.021 101 K HN 0.035 nan 8.250 nan 0.000 0.463 102 S N 2.924 118.601 115.700 -0.037 0.000 2.498 102 S HA 0.061 4.528 4.470 -0.005 0.000 0.281 102 S C 1.141 175.693 174.600 -0.080 0.000 1.265 102 S CA -0.070 58.099 58.200 -0.052 0.000 1.071 102 S CB 0.066 63.242 63.200 -0.040 0.000 0.894 102 S HN 0.697 nan 8.310 nan 0.000 0.491 103 R N 3.763 124.201 120.500 -0.103 0.000 2.083 103 R HA -0.135 4.202 4.340 -0.005 0.000 0.237 103 R C 1.879 178.075 176.300 -0.173 0.000 1.137 103 R CA 2.146 58.152 56.100 -0.157 0.000 0.951 103 R CB -0.219 29.987 30.300 -0.157 0.000 0.851 103 R HN 0.809 nan 8.270 nan 0.000 0.434 104 E N -0.210 119.912 120.200 -0.131 0.000 2.047 104 E HA -0.214 4.133 4.350 -0.005 0.000 0.191 104 E C 2.181 178.717 176.600 -0.106 0.000 0.987 104 E CA 1.035 57.359 56.400 -0.126 0.000 0.799 104 E CB -0.061 29.585 29.700 -0.090 0.000 0.752 104 E HN 0.261 nan 8.360 nan 0.000 0.449 105 R N 0.753 121.211 120.500 -0.070 0.000 2.081 105 R HA -0.170 4.167 4.340 -0.005 0.000 0.235 105 R C 2.440 178.726 176.300 -0.023 0.000 1.131 105 R CA 1.177 57.256 56.100 -0.036 0.000 0.960 105 R CB -0.323 29.965 30.300 -0.020 0.000 0.856 105 R HN 0.177 nan 8.270 nan 0.000 0.436 106 L N 0.888 122.087 121.223 -0.039 0.000 2.265 106 L HA -0.063 4.274 4.340 -0.005 0.000 0.215 106 L C 1.802 178.679 176.870 0.012 0.000 1.117 106 L CA 1.435 56.279 54.840 0.007 0.000 0.782 106 L CB 0.045 42.089 42.059 -0.025 0.000 0.914 106 L HN 0.254 nan 8.230 nan 0.000 0.441 107 I N -1.530 118.956 120.570 -0.139 0.000 2.703 107 I HA -0.087 4.080 4.170 -0.005 0.000 0.259 107 I C 1.828 177.818 176.117 -0.212 0.000 1.151 107 I CA 0.267 61.386 61.300 -0.302 0.000 1.470 107 I CB -0.390 37.295 38.000 -0.525 0.000 1.112 107 I HN 0.163 nan 8.210 nan 0.000 0.437 108 D N 1.492 121.842 120.400 -0.083 0.000 2.081 108 D HA -0.169 4.468 4.640 -0.005 0.000 0.194 108 D C 2.008 178.370 176.300 0.103 0.000 0.986 108 D CA 1.373 55.381 54.000 0.012 0.000 0.837 108 D CB -0.231 40.575 40.800 0.011 0.000 0.985 108 D HN 0.278 nan 8.370 nan 0.000 0.448 109 E N -0.085 120.174 120.200 0.099 0.000 2.086 109 E HA -0.216 4.131 4.350 -0.005 0.000 0.205 109 E C 2.090 178.829 176.600 0.233 0.000 1.027 109 E CA 1.742 58.229 56.400 0.145 0.000 0.830 109 E CB -0.256 29.521 29.700 0.128 0.000 0.751 109 E HN 0.223 nan 8.360 nan 0.000 0.456 110 T N 0.508 115.244 114.554 0.303 0.000 2.737 110 T HA -0.095 4.252 4.350 -0.005 0.000 0.265 110 T C 1.488 176.529 174.700 0.569 0.000 1.038 110 T CA 0.883 63.264 62.100 0.469 0.000 1.144 110 T CB -0.237 68.988 68.868 0.595 0.000 0.866 110 T HN 0.055 nan 8.240 nan 0.000 0.434 111 F N 1.705 121.785 119.950 0.217 0.000 2.365 111 F HA 0.064 4.589 4.527 -0.004 0.000 0.300 111 F C 2.721 178.628 175.800 0.178 0.000 1.090 111 F CA -0.081 58.044 58.000 0.208 0.000 1.408 111 F CB -1.138 37.982 39.000 0.200 0.000 1.060 111 F HN 0.096 nan 8.300 nan 0.000 0.534 112 S N -0.306 115.594 115.700 0.333 0.000 2.345 112 S HA -0.189 4.278 4.470 -0.005 0.000 0.220 112 S C 2.195 176.904 174.600 0.181 0.000 1.031 112 S CA 1.071 59.398 58.200 0.212 0.000 0.996 112 S CB -0.238 63.062 63.200 0.166 0.000 0.882 112 S HN 0.297 nan 8.310 nan 0.000 0.445 113 R N 0.551 121.187 120.500 0.227 0.000 2.159 113 R HA -0.096 4.241 4.340 -0.005 0.000 0.237 113 R C 2.114 178.505 176.300 0.152 0.000 1.131 113 R CA 1.052 57.299 56.100 0.244 0.000 0.982 113 R CB -0.313 30.211 30.300 0.373 0.000 0.868 113 R HN 0.308 nan 8.270 nan 0.000 0.453 114 L N 0.704 121.875 121.223 -0.087 0.000 2.179 114 L HA -0.061 4.276 4.340 -0.005 0.000 0.208 114 L C 1.173 177.917 176.870 -0.211 0.000 1.096 114 L CA 1.752 56.256 54.840 -0.559 0.000 0.779 114 L CB -0.378 41.055 42.059 -1.043 0.000 0.922 114 L HN 0.122 nan 8.230 nan 0.000 0.443 115 D N -0.064 120.342 120.400 0.011 0.000 2.081 115 D HA -0.190 4.447 4.640 -0.005 0.000 0.194 115 D C 2.202 178.521 176.300 0.032 0.000 0.986 115 D CA 1.448 55.490 54.000 0.070 0.000 0.837 115 D CB -0.233 40.626 40.800 0.098 0.000 0.985 115 D HN 0.273 nan 8.370 nan 0.000 0.448 116 R N 0.427 120.957 120.500 0.050 0.000 2.159 116 R HA -0.172 4.165 4.340 -0.005 0.000 0.252 116 R C 2.396 178.717 176.300 0.036 0.000 1.144 116 R CA 1.115 57.244 56.100 0.049 0.000 0.961 116 R CB -0.827 29.515 30.300 0.069 0.000 0.877 116 R HN 0.121 nan 8.270 nan 0.000 0.444 117 V N 1.185 121.115 119.914 0.028 0.000 2.358 117 V HA -0.211 3.906 4.120 -0.005 0.000 0.246 117 V C 2.250 178.341 176.094 -0.005 0.000 1.047 117 V CA 1.723 64.037 62.300 0.024 0.000 1.035 117 V CB -0.294 31.557 31.823 0.048 0.000 0.658 117 V HN 0.292 nan 8.190 nan 0.000 0.452 118 I N -0.293 120.257 120.570 -0.033 0.000 2.315 118 I HA -0.184 3.983 4.170 -0.005 0.000 0.248 118 I C 2.229 178.355 176.117 0.016 0.000 1.117 118 I CA 1.270 62.561 61.300 -0.016 0.000 1.404 118 I CB -0.442 37.547 38.000 -0.017 0.000 1.071 118 I HN 0.360 nan 8.210 nan 0.000 0.419 119 D N 1.170 121.582 120.400 0.020 0.000 2.077 119 D HA -0.182 4.456 4.640 -0.005 0.000 0.193 119 D C 1.856 178.168 176.300 0.020 0.000 0.989 119 D CA 1.277 55.291 54.000 0.025 0.000 0.831 119 D CB -0.440 40.376 40.800 0.026 0.000 0.979 119 D HN 0.380 nan 8.370 nan 0.000 0.449 120 E N 0.785 120.994 120.200 0.015 0.000 2.444 120 E HA -0.157 4.191 4.350 -0.005 0.000 0.204 120 E C 1.673 178.271 176.600 -0.004 0.000 1.049 120 E CA 0.593 56.997 56.400 0.006 0.000 0.872 120 E CB 0.017 29.720 29.700 0.005 0.000 0.791 120 E HN 0.213 nan 8.360 nan 0.000 0.548 121 A N 1.062 123.886 122.820 0.007 0.000 1.864 121 A HA -0.037 4.281 4.320 -0.005 0.000 0.213 121 A C 2.134 179.738 177.584 0.033 0.000 1.266 121 A CA 0.367 52.410 52.037 0.009 0.000 0.612 121 A CB -0.628 18.394 19.000 0.036 0.000 0.940 121 A HN 0.101 nan 8.150 nan 0.000 0.463 122 L N 0.036 121.293 121.223 0.057 0.000 1.997 122 L HA -0.300 4.037 4.340 -0.005 0.000 0.216 122 L C 3.055 179.959 176.870 0.056 0.000 1.074 122 L CA 1.625 56.508 54.840 0.072 0.000 0.763 122 L CB -0.926 41.168 42.059 0.059 0.000 0.890 122 L HN 0.446 nan 8.230 nan 0.000 0.434 123 A N 0.246 123.087 122.820 0.034 0.000 1.884 123 A HA -0.315 4.002 4.320 -0.005 0.000 0.219 123 A C 2.323 179.918 177.584 0.018 0.000 1.197 123 A CA 2.302 54.354 52.037 0.024 0.000 0.637 123 A CB -0.789 18.220 19.000 0.015 0.000 0.827 123 A HN 0.617 nan 8.150 nan 0.000 0.450 124 E N -0.148 120.049 120.200 -0.005 0.000 2.418 124 E HA -0.102 4.245 4.350 -0.005 0.000 0.197 124 E C 1.670 178.261 176.600 -0.015 0.000 1.026 124 E CA 1.381 57.763 56.400 -0.030 0.000 0.862 124 E CB -0.098 29.554 29.700 -0.081 0.000 0.799 124 E HN 0.686 nan 8.360 nan 0.000 0.518 125 S N -1.464 114.263 115.700 0.045 0.000 2.506 125 S HA 0.295 4.762 4.470 -0.005 0.000 0.219 125 S C 1.643 176.351 174.600 0.181 0.000 1.031 125 S CA 0.594 58.909 58.200 0.191 0.000 0.911 125 S CB 0.592 64.039 63.200 0.412 0.000 0.812 125 S HN 0.473 nan 8.310 nan 0.000 0.497 126 G N 1.242 110.110 108.800 0.112 0.000 2.199 126 G HA2 -0.163 3.794 3.960 -0.005 0.000 0.254 126 G HA3 -0.163 3.794 3.960 -0.005 0.000 0.254 126 G C 0.461 175.410 174.900 0.082 0.000 0.982 126 G CA 0.199 45.350 45.100 0.085 0.000 0.632 126 G HN 1.290 nan 8.290 nan 0.000 0.529 127 A N -0.422 122.465 122.820 0.110 0.000 2.267 127 A HA 0.630 4.947 4.320 -0.005 0.000 0.271 127 A C 1.174 178.802 177.584 0.073 0.000 1.131 127 A CA 1.096 53.188 52.037 0.091 0.000 0.818 127 A CB 0.459 19.532 19.000 0.122 0.000 1.118 127 A HN 0.276 nan 8.150 nan 0.000 0.501 128 D N -1.533 118.903 120.400 0.060 0.000 2.469 128 D HA 0.148 4.785 4.640 -0.005 0.000 0.240 128 D C -0.056 176.275 176.300 0.052 0.000 1.087 128 D CA 0.812 54.840 54.000 0.047 0.000 0.876 128 D CB 0.222 41.040 40.800 0.030 0.000 1.160 128 D HN 0.494 nan 8.370 nan 0.000 0.497 129 K N 0.412 120.849 120.400 0.063 0.000 2.259 129 K HA 0.531 4.848 4.320 -0.005 0.000 0.252 129 K C -0.552 176.112 176.600 0.106 0.000 0.936 129 K CA -0.993 55.337 56.287 0.070 0.000 0.810 129 K CB 3.175 35.706 32.500 0.052 0.000 1.143 129 K HN -0.121 nan 8.250 nan 0.000 0.427 130 V N -1.730 118.247 119.914 0.106 0.000 2.919 130 V HA 0.520 4.638 4.120 -0.005 0.000 0.316 130 V C -0.955 175.222 176.094 0.139 0.000 1.077 130 V CA -0.917 61.458 62.300 0.126 0.000 0.977 130 V CB 1.989 33.867 31.823 0.092 0.000 1.039 130 V HN 0.582 nan 8.190 nan 0.000 0.441 131 D N 3.249 123.738 120.400 0.149 0.000 2.280 131 D HA 0.553 5.190 4.640 -0.005 0.000 0.236 131 D C -0.452 175.895 176.300 0.078 0.000 1.082 131 D CA 0.089 54.181 54.000 0.153 0.000 0.834 131 D CB 1.920 42.810 40.800 0.150 0.000 1.100 131 D HN 0.552 nan 8.370 nan 0.000 0.486 132 L N 1.650 122.906 121.223 0.056 0.000 2.309 132 L HA 0.530 4.867 4.340 -0.005 0.000 0.282 132 L C -0.197 176.644 176.870 -0.048 0.000 1.036 132 L CA -1.011 53.805 54.840 -0.039 0.000 0.806 132 L CB 1.747 43.759 42.059 -0.079 0.000 1.220 132 L HN -0.033 nan 8.230 nan 0.000 0.429 133 V N 1.477 121.304 119.914 -0.145 0.000 2.540 133 V HA 0.722 4.839 4.120 -0.005 0.000 0.302 133 V C 0.259 176.155 176.094 -0.330 0.000 1.035 133 V CA -0.483 61.723 62.300 -0.157 0.000 0.873 133 V CB 1.789 33.540 31.823 -0.120 0.000 0.992 133 V HN 0.901 nan 8.190 nan 0.000 0.428 134 G N 1.850 110.501 108.800 -0.248 0.000 2.542 134 G HA2 0.661 4.618 3.960 -0.005 0.000 0.311 134 G HA3 0.661 4.618 3.960 -0.005 0.000 0.311 134 G C -1.533 173.281 174.900 -0.144 0.000 1.298 134 G CA -0.442 44.480 45.100 -0.295 0.000 0.973 134 G HN 0.832 nan 8.290 nan 0.000 0.487 135 H N 1.479 120.369 119.070 -0.300 0.000 2.679 135 H HA 0.518 5.072 4.556 -0.005 0.000 0.360 135 H C 0.698 176.017 175.328 -0.015 0.000 1.105 135 H CA 0.127 56.091 56.048 -0.141 0.000 1.196 135 H CB 2.037 31.732 29.762 -0.111 0.000 1.636 135 H HN 0.902 nan 8.280 nan 0.000 0.531 136 S N 2.948 118.734 115.700 0.143 0.000 4.050 136 S HA -0.398 4.069 4.470 -0.005 0.000 0.602 136 S C 1.654 176.463 174.600 0.349 0.000 2.030 136 S CA 1.980 60.340 58.200 0.266 0.000 4.208 136 S CB -1.143 62.118 63.200 0.102 0.000 0.290 136 S HN 0.875 nan 8.310 nan 0.000 0.615 137 M N 1.471 121.273 119.600 0.336 0.000 2.435 137 M HA 0.002 4.479 4.480 -0.005 0.000 0.262 137 M C 1.814 178.322 176.300 0.347 0.000 1.065 137 M CA 2.168 57.712 55.300 0.406 0.000 1.076 137 M CB -0.933 31.862 32.600 0.326 0.000 1.403 137 M HN 0.659 nan 8.290 nan 0.000 0.454 138 G N -0.519 108.364 108.800 0.139 0.000 2.443 138 G HA2 -0.215 3.742 3.960 -0.005 0.000 0.219 138 G HA3 -0.215 3.742 3.960 -0.005 0.000 0.219 138 G C 1.433 176.329 174.900 -0.007 0.000 1.131 138 G CA 1.266 46.342 45.100 -0.041 0.000 0.775 138 G HN 0.612 nan 8.290 nan 0.000 0.547 139 T N -1.081 113.490 114.554 0.028 0.000 2.770 139 T HA -0.043 4.305 4.350 -0.005 0.000 0.263 139 T C 2.082 176.749 174.700 -0.055 0.000 1.039 139 T CA 0.892 62.944 62.100 -0.080 0.000 1.142 139 T CB -0.568 68.181 68.868 -0.198 0.000 0.868 139 T HN 0.116 nan 8.240 nan 0.000 0.435 140 F N 0.758 120.695 119.950 -0.022 0.000 2.192 140 F HA 0.062 4.587 4.527 -0.004 0.000 0.301 140 F C 2.058 177.943 175.800 0.141 0.000 1.079 140 F CA 1.091 59.017 58.000 -0.124 0.000 1.303 140 F CB -0.755 38.102 39.000 -0.238 0.000 1.024 140 F HN 0.158 nan 8.300 nan 0.000 0.494 141 F N 0.395 120.446 119.950 0.168 0.000 2.022 141 F HA -0.190 4.334 4.527 -0.005 0.000 0.293 141 F C 2.221 178.031 175.800 0.017 0.000 1.142 141 F CA 1.466 59.504 58.000 0.063 0.000 1.177 141 F CB -0.516 38.265 39.000 -0.365 0.000 0.982 141 F HN -0.215 nan 8.300 nan 0.000 0.473 142 L N -0.038 121.392 121.223 0.345 0.000 2.034 142 L HA -0.330 4.007 4.340 -0.005 0.000 0.217 142 L C 2.366 179.334 176.870 0.162 0.000 1.077 142 L CA 1.563 56.492 54.840 0.148 0.000 0.769 142 L CB -1.069 40.981 42.059 -0.015 0.000 0.890 142 L HN 0.145 nan 8.230 nan 0.000 0.435 143 V N -0.316 119.697 119.914 0.164 0.000 2.255 143 V HA -0.322 3.795 4.120 -0.005 0.000 0.247 143 V C 2.616 178.857 176.094 0.246 0.000 1.051 143 V CA 1.928 64.343 62.300 0.192 0.000 1.018 143 V CB -0.597 31.357 31.823 0.219 0.000 0.641 143 V HN 0.426 nan 8.190 nan 0.000 0.445 144 R N -1.399 119.316 120.500 0.358 0.000 2.133 144 R HA -0.256 4.081 4.340 -0.005 0.000 0.247 144 R C 2.262 178.760 176.300 0.329 0.000 1.151 144 R CA 2.374 58.697 56.100 0.373 0.000 0.971 144 R CB -0.601 30.002 30.300 0.505 0.000 0.866 144 R HN 0.660 nan 8.270 nan 0.000 0.447 145 Y N 1.342 121.633 120.300 -0.015 0.000 2.109 145 Y HA -0.236 4.311 4.550 -0.005 0.000 0.285 145 Y C 2.255 178.056 175.900 -0.163 0.000 1.131 145 Y CA 1.753 59.610 58.100 -0.406 0.000 1.121 145 Y CB -0.356 37.652 38.460 -0.755 0.000 0.987 145 Y HN -0.106 nan 8.280 nan 0.000 0.495 146 V N -0.960 118.967 119.914 0.021 0.000 2.720 146 V HA -0.209 3.908 4.120 -0.005 0.000 0.256 146 V C 1.178 177.230 176.094 -0.070 0.000 1.082 146 V CA 2.131 64.402 62.300 -0.048 0.000 1.101 146 V CB -0.776 31.087 31.823 0.066 0.000 0.693 146 V HN 0.435 nan 8.190 nan 0.000 0.479 147 N N 0.961 119.651 118.700 -0.016 0.000 2.280 147 N HA 0.055 4.792 4.740 -0.005 0.000 0.192 147 N C 1.790 177.287 175.510 -0.022 0.000 1.109 147 N CA 0.991 54.036 53.050 -0.008 0.000 0.855 147 N CB 0.424 38.926 38.487 0.025 0.000 0.974 147 N HN 0.775 nan 8.380 nan 0.000 0.482 148 S N -0.697 114.974 115.700 -0.048 0.000 2.515 148 S HA 0.068 4.535 4.470 -0.005 0.000 0.231 148 S C 0.736 175.300 174.600 -0.059 0.000 0.987 148 S CA 0.181 58.368 58.200 -0.021 0.000 0.936 148 S CB -0.056 63.173 63.200 0.047 0.000 0.766 148 S HN 0.259 nan 8.310 nan 0.000 0.528 149 S N -0.906 114.737 115.700 -0.095 0.000 2.688 149 S HA 0.409 4.876 4.470 -0.005 0.000 0.266 149 S C -3.139 171.411 174.600 -0.084 0.000 1.061 149 S CA -0.861 57.291 58.200 -0.080 0.000 0.844 149 S CB 0.558 63.709 63.200 -0.082 0.000 1.103 149 S HN 0.044 nan 8.310 nan 0.000 0.471 150 P HA 0.207 nan 4.420 nan 0.000 0.216 150 P C 0.909 178.177 177.300 -0.055 0.000 1.154 150 P CA 1.039 64.110 63.100 -0.050 0.000 0.857 150 P CB -0.108 31.572 31.700 -0.034 0.000 0.787 151 E N -0.070 120.097 120.200 -0.054 0.000 2.219 151 E HA -0.183 4.164 4.350 -0.005 0.000 0.198 151 E C 2.007 178.570 176.600 -0.062 0.000 0.998 151 E CA 1.191 57.563 56.400 -0.047 0.000 0.818 151 E CB -0.520 29.156 29.700 -0.039 0.000 0.741 151 E HN 0.270 nan 8.360 nan 0.000 0.477 152 R N -0.040 120.390 120.500 -0.115 0.000 2.052 152 R HA 0.187 4.524 4.340 -0.005 0.000 0.224 152 R C 2.327 178.574 176.300 -0.088 0.000 1.149 152 R CA 0.926 56.929 56.100 -0.162 0.000 0.962 152 R CB -0.404 29.633 30.300 -0.440 0.000 0.856 152 R HN 0.175 nan 8.270 nan 0.000 0.433 153 A N 1.360 124.126 122.820 -0.091 0.000 2.194 153 A HA -0.123 4.194 4.320 -0.005 0.000 0.220 153 A C 2.186 179.758 177.584 -0.020 0.000 1.162 153 A CA 1.661 53.674 52.037 -0.039 0.000 0.674 153 A CB -0.460 18.518 19.000 -0.037 0.000 0.789 153 A HN 0.433 nan 8.150 nan 0.000 0.470 154 A N 0.082 122.887 122.820 -0.025 0.000 1.898 154 A HA -0.024 4.293 4.320 -0.005 0.000 0.214 154 A C 1.800 179.384 177.584 -0.001 0.000 1.183 154 A CA 1.276 53.304 52.037 -0.014 0.000 0.622 154 A CB -0.236 18.754 19.000 -0.016 0.000 0.824 154 A HN 0.483 nan 8.150 nan 0.000 0.444 155 K N 0.029 120.434 120.400 0.009 0.000 2.589 155 K HA 0.255 4.572 4.320 -0.005 0.000 0.204 155 K C -0.918 175.708 176.600 0.045 0.000 1.029 155 K CA -0.070 56.234 56.287 0.028 0.000 1.177 155 K CB 0.130 32.652 32.500 0.035 0.000 0.902 155 K HN 0.246 nan 8.250 nan 0.000 0.501 156 V N 0.577 120.513 119.914 0.037 0.000 2.444 156 V HA 0.260 4.378 4.120 -0.005 0.000 0.294 156 V C 0.686 176.799 176.094 0.032 0.000 1.022 156 V CA -0.593 61.739 62.300 0.054 0.000 0.850 156 V CB 1.419 33.279 31.823 0.062 0.000 0.992 156 V HN 0.189 nan 8.190 nan 0.000 0.426 157 A N 3.701 126.565 122.820 0.073 0.000 1.835 157 A HA 0.171 4.488 4.320 -0.005 0.000 0.213 157 A C 0.649 178.133 177.584 -0.166 0.000 1.210 157 A CA 1.259 53.299 52.037 0.005 0.000 0.605 157 A CB -0.167 18.982 19.000 0.248 0.000 0.860 157 A HN 0.875 nan 8.150 nan 0.000 0.447 158 H N -3.054 116.035 119.070 0.032 0.000 2.928 158 H HA 0.677 5.231 4.556 -0.003 0.000 0.371 158 H C -1.367 174.057 175.328 0.160 0.000 1.186 158 H CA -1.068 55.033 56.048 0.088 0.000 1.134 158 H CB 1.424 31.183 29.762 -0.005 0.000 1.824 158 H HN 0.281 nan 8.280 nan 0.000 0.554 159 L N 2.443 123.880 121.223 0.357 0.000 2.356 159 L HA 0.507 4.844 4.340 -0.005 0.000 0.277 159 L C -1.504 175.468 176.870 0.170 0.000 0.996 159 L CA -0.805 54.158 54.840 0.204 0.000 0.822 159 L CB 1.034 43.168 42.059 0.125 0.000 1.256 159 L HN 0.568 nan 8.230 nan 0.000 0.413 160 I N 6.531 127.155 120.570 0.090 0.000 2.362 160 I HA 0.330 4.497 4.170 -0.005 0.000 0.289 160 I C -0.553 175.527 176.117 -0.062 0.000 0.994 160 I CA -0.487 60.821 61.300 0.013 0.000 1.158 160 I CB 1.619 39.662 38.000 0.071 0.000 1.315 160 I HN 0.496 nan 8.210 nan 0.000 0.451 161 L N 7.024 128.168 121.223 -0.132 0.000 2.356 161 L HA 0.375 4.713 4.340 -0.005 0.000 0.264 161 L C -0.618 176.098 176.870 -0.256 0.000 1.029 161 L CA -0.784 53.953 54.840 -0.170 0.000 0.897 161 L CB 0.999 42.957 42.059 -0.170 0.000 1.256 161 L HN 0.383 nan 8.230 nan 0.000 0.444 162 L N 2.822 123.950 121.223 -0.158 0.000 2.369 162 L HA 0.120 4.458 4.340 -0.005 0.000 0.279 162 L C 0.815 177.649 176.870 -0.059 0.000 1.108 162 L CA 0.193 54.935 54.840 -0.163 0.000 0.852 162 L CB -0.149 41.825 42.059 -0.140 0.000 1.169 162 L HN 0.470 nan 8.230 nan 0.000 0.452 163 D N 2.046 122.329 120.400 -0.196 0.000 2.730 163 D HA -0.190 4.447 4.640 -0.005 0.000 0.227 163 D C 0.737 177.220 176.300 0.305 0.000 1.196 163 D CA 1.272 55.302 54.000 0.050 0.000 0.620 163 D CB -0.409 40.547 40.800 0.260 0.000 1.012 163 D HN 0.819 nan 8.370 nan 0.000 0.411 164 G N -1.169 107.738 108.800 0.178 0.000 3.244 164 G HA2 0.368 4.326 3.960 -0.005 0.000 0.197 164 G HA3 0.368 4.326 3.960 -0.005 0.000 0.197 164 G C -0.084 174.972 174.900 0.260 0.000 1.531 164 G CA 0.010 45.282 45.100 0.287 0.000 0.747 164 G HN 0.532 nan 8.290 nan 0.000 0.763 165 V N 2.382 122.088 119.914 -0.346 0.000 2.788 165 V HA 0.476 4.593 4.120 -0.005 0.000 0.307 165 V C -0.479 175.661 176.094 0.078 0.000 1.069 165 V CA 0.224 62.154 62.300 -0.616 0.000 1.173 165 V CB 0.113 31.085 31.823 -1.418 0.000 0.925 165 V HN 0.627 nan 8.190 nan 0.000 0.492 166 W N 4.196 125.478 121.300 -0.030 0.000 3.146 166 W HA 0.618 5.275 4.660 -0.005 0.000 0.319 166 W C 0.134 176.598 176.519 -0.091 0.000 1.258 166 W CA -0.827 56.498 57.345 -0.033 0.000 1.189 166 W CB 0.810 30.228 29.460 -0.071 0.000 1.412 166 W HN 1.459 nan 8.180 nan 0.000 0.567 167 G N 0.513 109.182 108.800 -0.219 0.000 2.165 167 G HA2 0.180 4.137 3.960 -0.005 0.000 0.226 167 G HA3 0.180 4.137 3.960 -0.005 0.000 0.226 167 G C -0.847 173.881 174.900 -0.287 0.000 1.035 167 G CA 0.135 45.005 45.100 -0.383 0.000 0.744 167 G HN 1.667 nan 8.290 nan 0.000 0.501 168 V N -4.110 115.605 119.914 -0.332 0.000 3.242 168 V HA 0.750 4.867 4.120 -0.005 0.000 0.298 168 V C -0.891 175.199 176.094 -0.005 0.000 1.352 168 V CA -1.651 60.612 62.300 -0.062 0.000 1.052 168 V CB 1.986 33.837 31.823 0.048 0.000 1.101 168 V HN 0.065 nan 8.190 nan 0.000 0.446 169 D N 1.824 122.328 120.400 0.173 0.000 2.264 169 D HA 0.607 5.244 4.640 -0.005 0.000 0.250 169 D C 0.514 176.886 176.300 0.120 0.000 1.113 169 D CA 0.304 54.431 54.000 0.211 0.000 0.871 169 D CB 2.005 42.926 40.800 0.201 0.000 1.167 169 D HN 1.109 nan 8.370 nan 0.000 0.447 170 A N 3.577 126.466 122.820 0.113 0.000 2.492 170 A HA 0.287 4.604 4.320 -0.005 0.000 0.236 170 A C -2.020 175.613 177.584 0.081 0.000 1.078 170 A CA -0.743 51.346 52.037 0.087 0.000 0.773 170 A CB -0.474 18.580 19.000 0.090 0.000 1.023 170 A HN 0.341 nan 8.150 nan 0.000 0.504 171 P HA 0.032 nan 4.420 nan 0.000 0.266 171 P C -0.350 176.980 177.300 0.051 0.000 1.193 171 P CA 0.114 63.248 63.100 0.058 0.000 0.770 171 P CB 0.343 32.076 31.700 0.055 0.000 0.836 172 E N 1.784 122.006 120.200 0.036 0.000 2.406 172 E HA 0.100 4.448 4.350 -0.005 0.000 0.258 172 E C 1.271 177.883 176.600 0.020 0.000 1.043 172 E CA 0.979 57.395 56.400 0.028 0.000 0.929 172 E CB -0.271 29.439 29.700 0.016 0.000 0.969 172 E HN 0.818 nan 8.360 nan 0.000 0.462 173 G N 3.875 112.688 108.800 0.022 0.000 2.155 173 G HA2 -0.290 3.668 3.960 -0.005 0.000 0.257 173 G HA3 -0.290 3.668 3.960 -0.005 0.000 0.257 173 G C 0.242 175.144 174.900 0.003 0.000 0.983 173 G CA 0.049 45.155 45.100 0.010 0.000 0.676 173 G HN 0.537 nan 8.290 nan 0.000 0.528 174 I N 0.882 121.465 120.570 0.022 0.000 2.439 174 I HA 0.278 4.445 4.170 -0.005 0.000 0.283 174 I C -2.308 173.852 176.117 0.072 0.000 1.023 174 I CA -2.453 58.861 61.300 0.023 0.000 1.100 174 I CB 2.242 40.264 38.000 0.036 0.000 1.238 174 I HN -0.211 nan 8.210 nan 0.000 0.445 175 P HA -0.038 nan 4.420 nan 0.000 0.255 175 P C -0.597 176.949 177.300 0.410 0.000 1.161 175 P CA 0.660 63.892 63.100 0.220 0.000 0.768 175 P CB 0.205 31.927 31.700 0.037 0.000 0.746 176 T N 4.368 119.125 114.554 0.338 0.000 2.859 176 T HA 0.575 4.922 4.350 -0.005 0.000 0.281 176 T C -0.591 174.060 174.700 -0.082 0.000 1.005 176 T CA -0.346 61.865 62.100 0.184 0.000 1.025 176 T CB 0.764 69.691 68.868 0.099 0.000 0.977 176 T HN 0.104 nan 8.240 nan 0.000 0.458 177 L N 2.832 123.883 121.223 -0.287 0.000 2.438 177 L HA 0.851 5.189 4.340 -0.005 0.000 0.270 177 L C -1.340 175.345 176.870 -0.308 0.000 0.972 177 L CA -0.778 53.707 54.840 -0.591 0.000 0.831 177 L CB 1.274 42.630 42.059 -1.172 0.000 1.273 177 L HN 0.756 nan 8.230 nan 0.000 0.405 178 A N 4.934 127.586 122.820 -0.281 0.000 2.375 178 A HA 0.796 5.113 4.320 -0.005 0.000 0.295 178 A C -1.559 175.699 177.584 -0.543 0.000 1.066 178 A CA -0.506 51.312 52.037 -0.366 0.000 0.722 178 A CB 1.508 20.407 19.000 -0.168 0.000 1.206 178 A HN 0.515 nan 8.150 nan 0.000 0.435 179 V N 2.053 121.545 119.914 -0.702 0.000 2.513 179 V HA 0.668 4.786 4.120 -0.005 0.000 0.299 179 V C -0.901 174.673 176.094 -0.866 0.000 1.035 179 V CA -0.392 61.552 62.300 -0.594 0.000 0.889 179 V CB 1.116 32.787 31.823 -0.253 0.000 0.988 179 V HN 0.708 nan 8.190 nan 0.000 0.440 180 F N 1.587 121.354 119.950 -0.305 0.000 2.520 180 F HA 0.801 5.325 4.527 -0.005 0.000 0.322 180 F C 0.801 176.600 175.800 -0.002 0.000 1.103 180 F CA -0.456 57.442 58.000 -0.170 0.000 0.926 180 F CB 2.101 40.903 39.000 -0.330 0.000 1.154 180 F HN 0.658 nan 8.300 nan 0.000 0.453 181 G N 0.583 109.533 108.800 0.250 0.000 2.642 181 G HA2 0.157 4.114 3.960 -0.005 0.000 0.291 181 G HA3 0.157 4.114 3.960 -0.005 0.000 0.291 181 G C -0.858 174.173 174.900 0.218 0.000 1.345 181 G CA -0.847 44.404 45.100 0.251 0.000 1.043 181 G HN 0.543 nan 8.290 nan 0.000 0.528 182 N N 1.202 120.013 118.700 0.186 0.000 2.440 182 N HA 0.059 4.796 4.740 -0.005 0.000 0.265 182 N C -0.969 174.617 175.510 0.127 0.000 1.239 182 N CA -1.280 51.852 53.050 0.137 0.000 0.909 182 N CB 1.671 40.226 38.487 0.113 0.000 1.066 182 N HN 0.097 nan 8.380 nan 0.000 0.474 183 P HA -0.118 nan 4.420 nan 0.000 0.221 183 P C 0.754 178.091 177.300 0.061 0.000 1.150 183 P CA 0.996 64.131 63.100 0.058 0.000 0.800 183 P CB 0.403 32.092 31.700 -0.017 0.000 0.787 184 K N 0.332 120.769 120.400 0.060 0.000 2.173 184 K HA -0.125 4.193 4.320 -0.005 0.000 0.207 184 K C 1.660 178.308 176.600 0.080 0.000 1.046 184 K CA 1.548 57.871 56.287 0.060 0.000 0.929 184 K CB -0.449 32.087 32.500 0.059 0.000 0.720 184 K HN 0.117 nan 8.250 nan 0.000 0.453 185 A N 0.763 123.648 122.820 0.109 0.000 2.640 185 A HA 0.183 4.500 4.320 -0.005 0.000 0.282 185 A C 0.115 177.797 177.584 0.163 0.000 1.357 185 A CA -0.075 52.049 52.037 0.145 0.000 0.946 185 A CB 0.159 19.264 19.000 0.175 0.000 1.065 185 A HN 0.163 nan 8.150 nan 0.000 0.541 186 L N -0.971 120.316 121.223 0.105 0.000 2.439 186 L HA 0.348 4.685 4.340 -0.005 0.000 0.264 186 L C -2.289 174.580 176.870 -0.002 0.000 1.531 186 L CA -0.918 53.962 54.840 0.067 0.000 0.727 186 L CB 0.957 43.036 42.059 0.033 0.000 0.952 186 L HN 0.001 nan 8.230 nan 0.000 0.521 187 P HA -0.235 nan 4.420 nan 0.000 0.217 187 P C 1.539 178.768 177.300 -0.117 0.000 1.158 187 P CA 2.186 65.262 63.100 -0.039 0.000 0.887 187 P CB 0.259 31.947 31.700 -0.019 0.000 0.792 188 A N -1.623 121.023 122.820 -0.290 0.000 2.285 188 A HA -0.136 4.181 4.320 -0.005 0.000 0.214 188 A C 1.872 179.295 177.584 -0.270 0.000 1.188 188 A CA 1.239 52.996 52.037 -0.466 0.000 0.707 188 A CB -1.311 16.930 19.000 -1.263 0.000 0.771 188 A HN 0.219 nan 8.150 nan 0.000 0.488 189 L N -2.894 118.272 121.223 -0.095 0.000 2.701 189 L HA 0.333 4.670 4.340 -0.005 0.000 0.238 189 L C 1.519 178.479 176.870 0.151 0.000 1.106 189 L CA 0.307 55.202 54.840 0.091 0.000 0.898 189 L CB -0.214 41.985 42.059 0.234 0.000 1.188 189 L HN 0.582 nan 8.230 nan 0.000 0.508 190 G N 1.392 110.229 108.800 0.062 0.000 2.498 190 G HA2 -0.340 3.617 3.960 -0.005 0.000 0.251 190 G HA3 -0.340 3.617 3.960 -0.005 0.000 0.251 190 G C -0.288 174.646 174.900 0.057 0.000 1.170 190 G CA 0.018 45.159 45.100 0.068 0.000 0.944 190 G HN 0.111 nan 8.290 nan 0.000 0.567 191 L N 3.424 124.697 121.223 0.084 0.000 2.384 191 L HA 0.534 4.872 4.340 -0.005 0.000 0.258 191 L C -1.543 175.354 176.870 0.044 0.000 1.266 191 L CA -1.108 53.767 54.840 0.058 0.000 1.162 191 L CB 0.030 42.133 42.059 0.073 0.000 1.375 191 L HN 0.525 nan 8.230 nan 0.000 0.420 192 P HA 0.324 nan 4.420 nan 0.000 0.301 192 P C -0.190 176.973 177.300 -0.228 0.000 1.385 192 P CA -0.526 62.390 63.100 -0.307 0.000 0.902 192 P CB 1.808 33.119 31.700 -0.648 0.000 0.965 193 E N 1.855 121.970 120.200 -0.142 0.000 2.072 193 E HA -0.094 4.254 4.350 -0.005 0.000 0.190 193 E C -0.178 176.347 176.600 -0.126 0.000 0.982 193 E CA 1.074 57.421 56.400 -0.088 0.000 0.803 193 E CB 0.361 30.048 29.700 -0.023 0.000 0.755 193 E HN 0.657 nan 8.360 nan 0.000 0.453 194 E N 0.146 120.244 120.200 -0.169 0.000 2.313 194 E HA 0.239 4.586 4.350 -0.005 0.000 0.280 194 E C -1.281 175.140 176.600 -0.298 0.000 0.898 194 E CA -0.713 55.590 56.400 -0.162 0.000 0.803 194 E CB 1.083 30.750 29.700 -0.055 0.000 1.286 194 E HN -0.235 nan 8.360 nan 0.000 0.401 195 K N 2.368 122.469 120.400 -0.499 0.000 2.349 195 K HA 0.424 4.741 4.320 -0.005 0.000 0.288 195 K C -0.772 175.361 176.600 -0.778 0.000 1.058 195 K CA -0.576 55.175 56.287 -0.894 0.000 0.953 195 K CB 1.370 33.042 32.500 -1.380 0.000 0.997 195 K HN 0.398 nan 8.250 nan 0.000 0.477 196 V N 3.415 123.109 119.914 -0.368 0.000 2.777 196 V HA 0.129 4.247 4.120 -0.005 0.000 0.306 196 V C -0.733 175.252 176.094 -0.182 0.000 1.112 196 V CA -0.937 61.234 62.300 -0.215 0.000 0.917 196 V CB 2.439 34.277 31.823 0.025 0.000 1.018 196 V HN 0.417 nan 8.190 nan 0.000 0.426 197 V N 6.074 125.983 119.914 -0.008 0.000 2.304 197 V HA 0.360 4.478 4.120 -0.005 0.000 0.269 197 V C -0.464 175.656 176.094 0.044 0.000 1.036 197 V CA -0.847 61.443 62.300 -0.016 0.000 0.840 197 V CB 0.466 32.366 31.823 0.129 0.000 1.036 197 V HN 0.731 nan 8.190 nan 0.000 0.466 198 Y N 3.585 123.949 120.300 0.106 0.000 2.969 198 Y HA -0.101 4.446 4.550 -0.005 0.000 0.339 198 Y C 1.410 177.355 175.900 0.074 0.000 1.272 198 Y CA 0.582 58.732 58.100 0.083 0.000 1.577 198 Y CB -0.802 37.700 38.460 0.069 0.000 1.234 198 Y HN 0.867 nan 8.280 nan 0.000 0.590 199 N N -1.125 117.720 118.700 0.243 0.000 2.776 199 N HA -0.117 4.620 4.740 -0.005 0.000 0.249 199 N C -0.593 174.997 175.510 0.134 0.000 1.111 199 N CA 0.295 53.438 53.050 0.154 0.000 0.711 199 N CB -0.817 37.750 38.487 0.134 0.000 1.065 199 N HN 0.743 nan 8.380 nan 0.000 0.556 200 A N -0.778 122.120 122.820 0.131 0.000 2.475 200 A HA 0.804 5.122 4.320 -0.005 0.000 0.281 200 A C -0.222 177.405 177.584 0.072 0.000 1.263 200 A CA -0.459 51.634 52.037 0.093 0.000 0.776 200 A CB 1.099 20.139 19.000 0.066 0.000 1.347 200 A HN 0.040 nan 8.150 nan 0.000 0.443 201 T N 2.165 116.715 114.554 -0.007 0.000 2.738 201 T HA 0.360 4.707 4.350 -0.005 0.000 0.298 201 T C -0.286 174.385 174.700 -0.049 0.000 0.962 201 T CA -0.231 61.849 62.100 -0.032 0.000 0.972 201 T CB -0.314 68.483 68.868 -0.119 0.000 0.928 201 T HN 0.515 nan 8.240 nan 0.000 0.474 202 N N 2.040 120.782 118.700 0.070 0.000 2.399 202 N HA 0.582 5.319 4.740 -0.005 0.000 0.295 202 N C -1.194 174.410 175.510 0.156 0.000 1.048 202 N CA -0.678 52.438 53.050 0.111 0.000 0.886 202 N CB 2.030 40.679 38.487 0.269 0.000 1.185 202 N HN 0.251 nan 8.380 nan 0.000 0.487 203 V N 2.994 122.873 119.914 -0.059 0.000 2.577 203 V HA 0.403 4.521 4.120 -0.005 0.000 0.303 203 V C -1.241 174.731 176.094 -0.203 0.000 1.042 203 V CA -0.728 61.534 62.300 -0.064 0.000 0.872 203 V CB 1.045 32.719 31.823 -0.248 0.000 0.998 203 V HN 0.589 nan 8.190 nan 0.000 0.423 204 Y N 3.632 123.731 120.300 -0.334 0.000 2.409 204 Y HA 0.708 5.254 4.550 -0.005 0.000 0.343 204 Y C -0.804 174.862 175.900 -0.391 0.000 0.973 204 Y CA -1.058 56.903 58.100 -0.231 0.000 1.064 204 Y CB 2.166 40.596 38.460 -0.049 0.000 1.207 204 Y HN 0.507 nan 8.280 nan 0.000 0.452 205 F N 1.845 121.920 119.950 0.210 0.000 2.434 205 F HA 0.300 4.824 4.527 -0.005 0.000 0.367 205 F C 0.784 176.659 175.800 0.125 0.000 1.093 205 F CA -0.996 57.081 58.000 0.128 0.000 1.085 205 F CB 0.960 40.007 39.000 0.078 0.000 1.322 205 F HN 0.611 nan 8.300 nan 0.000 0.452 206 N N 1.810 120.667 118.700 0.263 0.000 2.521 206 N HA -0.100 4.637 4.740 -0.005 0.000 0.188 206 N C 0.895 176.492 175.510 0.145 0.000 1.146 206 N CA 0.308 53.466 53.050 0.179 0.000 0.893 206 N CB 0.186 38.744 38.487 0.120 0.000 0.975 206 N HN 0.516 nan 8.380 nan 0.000 0.451 207 N N -0.072 118.727 118.700 0.165 0.000 2.204 207 N HA 0.071 4.808 4.740 -0.005 0.000 0.219 207 N C -0.382 175.169 175.510 0.069 0.000 1.151 207 N CA -0.074 53.030 53.050 0.090 0.000 0.867 207 N CB 0.347 38.872 38.487 0.064 0.000 1.043 207 N HN 0.089 nan 8.380 nan 0.000 0.516 208 M N 0.651 120.322 119.600 0.118 0.000 2.535 208 M HA 0.314 4.791 4.480 -0.005 0.000 0.314 208 M C -0.669 175.708 176.300 0.128 0.000 1.153 208 M CA -0.628 54.726 55.300 0.089 0.000 0.924 208 M CB 2.459 35.106 32.600 0.078 0.000 1.710 208 M HN 0.024 nan 8.290 nan 0.000 0.451 209 T N -2.884 111.741 114.554 0.117 0.000 2.859 209 T HA 0.318 4.665 4.350 -0.005 0.000 0.281 209 T C 0.689 175.527 174.700 0.231 0.000 1.005 209 T CA -0.543 61.662 62.100 0.176 0.000 1.025 209 T CB 1.442 70.406 68.868 0.159 0.000 0.977 209 T HN 0.831 nan 8.240 nan 0.000 0.458 210 H N 2.429 121.613 119.070 0.191 0.000 1.527 210 H HA -0.253 4.300 4.556 -0.005 0.000 0.107 210 H C 1.651 177.115 175.328 0.227 0.000 1.179 210 H CA 2.923 59.119 56.048 0.248 0.000 1.867 210 H CB -0.957 29.003 29.762 0.330 0.000 2.221 210 H HN 0.444 nan 8.280 nan 0.000 0.947 211 V N 0.612 120.583 119.914 0.095 0.000 2.719 211 V HA -0.180 3.937 4.120 -0.005 0.000 0.252 211 V C 2.641 178.721 176.094 -0.024 0.000 1.065 211 V CA 1.880 64.172 62.300 -0.012 0.000 1.086 211 V CB -0.574 31.239 31.823 -0.016 0.000 0.700 211 V HN 0.603 nan 8.190 nan 0.000 0.467 212 Q N 0.369 120.185 119.800 0.026 0.000 2.077 212 Q HA -0.275 4.062 4.340 -0.005 0.000 0.206 212 Q C 2.210 178.181 176.000 -0.048 0.000 0.989 212 Q CA 2.332 58.135 55.803 -0.000 0.000 0.853 212 Q CB -0.390 28.357 28.738 0.016 0.000 0.907 212 Q HN 0.627 nan 8.270 nan 0.000 0.418 213 L N 0.162 121.363 121.223 -0.037 0.000 2.450 213 L HA -0.142 4.195 4.340 -0.005 0.000 0.224 213 L C 2.204 178.993 176.870 -0.135 0.000 1.149 213 L CA 0.875 55.685 54.840 -0.051 0.000 0.816 213 L CB -0.231 41.851 42.059 0.039 0.000 0.932 213 L HN 0.585 nan 8.230 nan 0.000 0.449 214 C N -0.788 118.364 119.300 -0.247 0.000 2.519 214 C HA -0.009 4.448 4.460 -0.005 0.000 0.281 214 C C 2.731 177.624 174.990 -0.163 0.000 1.331 214 C CA 0.972 59.795 59.018 -0.325 0.000 1.725 214 C CB -0.652 26.697 27.740 -0.651 0.000 2.079 214 C HN 0.710 nan 8.230 nan 0.000 0.496 215 T N -1.252 113.215 114.554 -0.145 0.000 3.107 215 T HA 0.107 4.454 4.350 -0.005 0.000 0.249 215 T C 0.775 175.406 174.700 -0.115 0.000 1.096 215 T CA 0.577 62.591 62.100 -0.143 0.000 1.012 215 T CB -0.373 68.444 68.868 -0.086 0.000 0.977 215 T HN 0.410 nan 8.240 nan 0.000 0.527 216 S N 2.974 118.615 115.700 -0.097 0.000 2.562 216 S HA 0.191 4.658 4.470 -0.005 0.000 0.281 216 S C -0.984 173.573 174.600 -0.073 0.000 1.333 216 S CA -1.358 56.783 58.200 -0.097 0.000 1.052 216 S CB 1.058 64.170 63.200 -0.148 0.000 0.884 216 S HN 0.152 nan 8.310 nan 0.000 0.506 217 P HA -0.032 nan 4.420 nan 0.000 0.217 217 P C 0.712 178.010 177.300 -0.004 0.000 1.154 217 P CA 1.056 64.152 63.100 -0.007 0.000 0.841 217 P CB 0.001 31.687 31.700 -0.024 0.000 0.788 218 E N -0.472 119.664 120.200 -0.107 0.000 2.267 218 E HA -0.094 4.254 4.350 -0.005 0.000 0.197 218 E C 1.787 178.318 176.600 -0.114 0.000 0.998 218 E CA 1.471 57.770 56.400 -0.168 0.000 0.830 218 E CB -1.058 28.414 29.700 -0.380 0.000 0.751 218 E HN 0.255 nan 8.360 nan 0.000 0.491 219 T N -0.233 114.277 114.554 -0.073 0.000 3.057 219 T HA 0.044 4.391 4.350 -0.005 0.000 0.254 219 T C 1.018 175.798 174.700 0.134 0.000 1.094 219 T CA -0.012 62.137 62.100 0.081 0.000 1.088 219 T CB -0.108 68.795 68.868 0.059 0.000 0.934 219 T HN 0.181 nan 8.240 nan 0.000 0.497 220 F N 2.624 122.532 119.950 -0.070 0.000 2.234 220 F HA 0.302 4.826 4.527 -0.004 0.000 0.296 220 F C 2.160 177.898 175.800 -0.103 0.000 1.089 220 F CA 0.428 58.360 58.000 -0.113 0.000 1.343 220 F CB -0.801 38.055 39.000 -0.241 0.000 1.040 220 F HN 0.119 nan 8.300 nan 0.000 0.498 221 A N 0.641 123.269 122.820 -0.320 0.000 1.828 221 A HA -0.131 4.186 4.320 -0.005 0.000 0.215 221 A C 2.329 179.816 177.584 -0.161 0.000 1.203 221 A CA 2.325 54.138 52.037 -0.373 0.000 0.614 221 A CB -1.490 17.413 19.000 -0.162 0.000 0.844 221 A HN 0.214 nan 8.150 nan 0.000 0.445 222 V N 0.053 119.966 119.914 -0.002 0.000 2.363 222 V HA -0.391 3.726 4.120 -0.005 0.000 0.254 222 V C 2.643 178.782 176.094 0.076 0.000 1.074 222 V CA 2.466 64.807 62.300 0.067 0.000 1.069 222 V CB -0.754 31.148 31.823 0.133 0.000 0.659 222 V HN 0.552 nan 8.190 nan 0.000 0.455 223 M N -1.923 117.720 119.600 0.071 0.000 2.123 223 M HA -0.112 4.365 4.480 -0.005 0.000 0.263 223 M C 2.146 178.519 176.300 0.122 0.000 1.069 223 M CA 2.020 57.420 55.300 0.167 0.000 1.133 223 M CB -0.419 32.366 32.600 0.307 0.000 1.356 223 M HN 0.402 nan 8.290 nan 0.000 0.415 224 F N 1.237 120.997 119.950 -0.318 0.000 2.069 224 F HA -0.305 4.221 4.527 -0.002 0.000 0.298 224 F C 2.475 178.112 175.800 -0.271 0.000 1.113 224 F CA 2.173 59.918 58.000 -0.424 0.000 1.214 224 F CB -0.134 38.344 39.000 -0.869 0.000 0.978 224 F HN 0.189 nan 8.300 nan 0.000 0.474 225 E N -0.294 119.818 120.200 -0.147 0.000 2.038 225 E HA -0.334 4.013 4.350 -0.005 0.000 0.195 225 E C 2.182 178.711 176.600 -0.119 0.000 1.000 225 E CA 1.733 58.038 56.400 -0.159 0.000 0.803 225 E CB -0.591 29.107 29.700 -0.004 0.000 0.750 225 E HN 0.453 nan 8.360 nan 0.000 0.448 226 F N 1.385 121.261 119.950 -0.123 0.000 2.307 226 F HA -0.105 4.421 4.527 -0.003 0.000 0.301 226 F C 1.874 177.559 175.800 -0.192 0.000 1.076 226 F CA 1.452 59.406 58.000 -0.076 0.000 1.383 226 F CB 0.040 39.035 39.000 -0.008 0.000 1.055 226 F HN 0.201 nan 8.300 nan 0.000 0.526 227 I N -4.090 116.237 120.570 -0.406 0.000 4.070 227 I HA 0.199 4.367 4.170 -0.005 0.000 0.328 227 I C 1.247 176.976 176.117 -0.646 0.000 1.298 227 I CA 0.204 61.005 61.300 -0.831 0.000 1.173 227 I CB -0.153 37.594 38.000 -0.421 0.000 1.051 227 I HN -0.092 nan 8.210 nan 0.000 0.409 228 N N 1.582 119.943 118.700 -0.563 0.000 2.672 228 N HA 0.249 4.986 4.740 -0.005 0.000 0.229 228 N C 1.439 176.738 175.510 -0.351 0.000 1.043 228 N CA 1.477 54.194 53.050 -0.555 0.000 0.932 228 N CB 1.159 38.994 38.487 -1.086 0.000 1.500 228 N HN 0.469 nan 8.380 nan 0.000 0.445 229 G N -0.016 108.557 108.800 -0.379 0.000 2.370 229 G HA2 -0.067 3.890 3.960 -0.005 0.000 0.174 229 G HA3 -0.067 3.890 3.960 -0.005 0.000 0.174 229 G C -0.877 174.110 174.900 0.145 0.000 1.002 229 G CA 0.041 45.119 45.100 -0.036 0.000 0.730 229 G HN 0.359 nan 8.290 nan 0.000 0.497 230 Y N -0.543 119.692 120.300 -0.108 0.000 2.552 230 Y HA 0.758 5.305 4.550 -0.006 0.000 0.337 230 Y C -0.039 175.902 175.900 0.068 0.000 1.094 230 Y CA -2.094 55.997 58.100 -0.015 0.000 1.028 230 Y CB 0.518 38.982 38.460 0.007 0.000 1.321 230 Y HN 0.048 nan 8.280 nan 0.000 0.456 231 K N 3.319 123.847 120.400 0.212 0.000 2.397 231 K HA 0.208 4.526 4.320 -0.005 0.000 0.265 231 K C -2.417 174.350 176.600 0.280 0.000 0.982 231 K CA -1.202 55.183 56.287 0.163 0.000 0.931 231 K CB 0.185 32.741 32.500 0.094 0.000 0.943 231 K HN 0.505 nan 8.250 nan 0.000 0.501 232 P HA 0.113 nan 4.420 nan 0.000 0.285 232 P C -0.258 176.994 177.300 -0.081 0.000 1.269 232 P CA -0.320 62.716 63.100 -0.106 0.000 0.844 232 P CB 1.572 32.712 31.700 -0.933 0.000 1.094 233 A N 2.235 125.025 122.820 -0.049 0.000 1.848 233 A HA -0.091 4.226 4.320 -0.005 0.000 0.217 233 A C 1.257 178.809 177.584 -0.054 0.000 1.220 233 A CA 2.266 54.291 52.037 -0.020 0.000 0.645 233 A CB -1.494 17.504 19.000 -0.003 0.000 0.842 233 A HN 0.649 nan 8.150 nan 0.000 0.451 234 T N -3.145 111.361 114.554 -0.080 0.000 2.930 234 T HA 0.507 4.854 4.350 -0.005 0.000 0.290 234 T C 0.148 174.824 174.700 -0.040 0.000 1.052 234 T CA 0.259 62.324 62.100 -0.059 0.000 1.017 234 T CB 1.680 70.520 68.868 -0.046 0.000 1.137 234 T HN 0.641 nan 8.240 nan 0.000 0.511 235 T N -0.478 114.066 114.554 -0.017 0.000 3.337 235 T HA 0.394 4.741 4.350 -0.005 0.000 0.299 235 T C -0.595 174.079 174.700 -0.044 0.000 0.998 235 T CA -0.566 61.560 62.100 0.043 0.000 0.948 235 T CB -0.012 68.894 68.868 0.063 0.000 1.170 235 T HN 0.410 nan 8.240 nan 0.000 0.508 236 D N 1.134 121.492 120.400 -0.070 0.000 2.268 236 D HA 0.454 5.092 4.640 -0.005 0.000 0.249 236 D C -0.075 176.130 176.300 -0.159 0.000 1.008 236 D CA -1.024 52.927 54.000 -0.082 0.000 0.939 236 D CB 1.029 41.804 40.800 -0.041 0.000 1.170 236 D HN 0.091 nan 8.370 nan 0.000 0.468 237 I N 1.854 122.299 120.570 -0.208 0.000 2.322 237 I HA 0.094 4.261 4.170 -0.005 0.000 0.292 237 I C -0.094 175.932 176.117 -0.152 0.000 1.060 237 I CA -0.328 60.783 61.300 -0.315 0.000 1.309 237 I CB 0.211 37.804 38.000 -0.679 0.000 1.415 237 I HN -0.001 nan 8.210 nan 0.000 0.492 238 V N 10.094 129.937 119.914 -0.120 0.000 2.385 238 V HA 0.201 4.318 4.120 -0.005 0.000 0.269 238 V C -1.977 174.101 176.094 -0.026 0.000 1.043 238 V CA -1.547 60.719 62.300 -0.056 0.000 0.906 238 V CB 1.058 32.854 31.823 -0.045 0.000 0.995 238 V HN 0.556 nan 8.190 nan 0.000 0.467 239 P HA 0.093 nan 4.420 nan 0.000 0.264 239 P C -0.305 177.009 177.300 0.023 0.000 1.229 239 P CA 0.014 63.127 63.100 0.022 0.000 0.780 239 P CB 0.172 31.889 31.700 0.028 0.000 0.808 240 Q N 2.701 122.519 119.800 0.031 0.000 2.340 240 Q HA 0.219 4.556 4.340 -0.005 0.000 0.249 240 Q C -0.377 175.646 176.000 0.039 0.000 0.957 240 Q CA -0.710 55.113 55.803 0.034 0.000 0.882 240 Q CB 0.733 29.495 28.738 0.039 0.000 1.235 240 Q HN 0.368 nan 8.270 nan 0.000 0.439 241 D N 0.988 121.411 120.400 0.038 0.000 2.364 241 D HA 0.308 4.945 4.640 -0.005 0.000 0.236 241 D C 0.545 176.876 176.300 0.052 0.000 1.221 241 D CA 1.741 55.765 54.000 0.041 0.000 0.891 241 D CB 0.457 41.279 40.800 0.038 0.000 1.190 241 D HN 0.914 nan 8.370 nan 0.000 0.449 242 G N 0.604 109.439 108.800 0.058 0.000 2.541 242 G HA2 -0.141 3.817 3.960 -0.005 0.000 0.686 242 G HA3 -0.141 3.817 3.960 -0.005 0.000 0.686 242 G C -0.264 174.686 174.900 0.084 0.000 1.286 242 G CA -0.455 44.693 45.100 0.080 0.000 0.894 242 G HN 0.447 nan 8.290 nan 0.000 0.575 243 D N -0.821 119.662 120.400 0.139 0.000 2.454 243 D HA 0.175 4.813 4.640 -0.005 0.000 0.214 243 D C -0.036 176.218 176.300 -0.076 0.000 1.088 243 D CA 0.932 54.974 54.000 0.070 0.000 0.855 243 D CB 0.642 41.541 40.800 0.165 0.000 1.025 243 D HN 0.349 nan 8.370 nan 0.000 0.502 244 Y N 0.920 121.250 120.300 0.049 0.000 2.326 244 Y HA 0.300 4.847 4.550 -0.005 0.000 0.329 244 Y C 0.167 176.080 175.900 0.021 0.000 0.973 244 Y CA -1.200 56.925 58.100 0.042 0.000 1.162 244 Y CB 1.944 40.421 38.460 0.029 0.000 1.147 244 Y HN -0.297 nan 8.280 nan 0.000 0.456 245 V N 1.194 121.168 119.914 0.101 0.000 2.837 245 V HA 0.576 4.694 4.120 -0.005 0.000 0.310 245 V C -0.565 175.514 176.094 -0.026 0.000 1.059 245 V CA -1.033 61.289 62.300 0.036 0.000 1.004 245 V CB 1.806 33.645 31.823 0.026 0.000 1.045 245 V HN 0.779 nan 8.190 nan 0.000 0.465 246 K N 3.125 123.477 120.400 -0.079 0.000 2.367 246 K HA 0.652 4.969 4.320 -0.005 0.000 0.263 246 K C -1.555 174.899 176.600 -0.244 0.000 1.000 246 K CA -0.594 55.612 56.287 -0.134 0.000 0.891 246 K CB 1.652 34.087 32.500 -0.109 0.000 1.117 246 K HN 0.701 nan 8.250 nan 0.000 0.443 247 V N 4.445 124.170 119.914 -0.316 0.000 2.427 247 V HA 0.307 4.425 4.120 -0.005 0.000 0.286 247 V C -0.258 175.595 176.094 -0.401 0.000 1.034 247 V CA -0.683 61.362 62.300 -0.424 0.000 0.893 247 V CB 1.297 32.760 31.823 -0.600 0.000 0.982 247 V HN 0.763 nan 8.190 nan 0.000 0.452 248 K N 3.427 123.540 120.400 -0.479 0.000 2.592 248 K HA 0.586 4.903 4.320 -0.005 0.000 0.212 248 K C 0.127 176.335 176.600 -0.653 0.000 1.013 248 K CA -0.224 55.732 56.287 -0.551 0.000 1.034 248 K CB 0.865 33.096 32.500 -0.449 0.000 1.292 248 K HN 0.904 nan 8.250 nan 0.000 0.521 249 G N 1.719 109.887 108.800 -1.053 0.000 2.795 249 G HA2 0.464 4.422 3.960 -0.005 0.000 0.267 249 G HA3 0.464 4.422 3.960 -0.005 0.000 0.267 249 G C -1.319 173.148 174.900 -0.723 0.000 1.362 249 G CA -0.498 44.104 45.100 -0.831 0.000 1.048 249 G HN 0.372 nan 8.290 nan 0.000 0.547 250 K N -0.978 119.301 120.400 -0.203 0.000 2.543 250 K HA 0.454 4.771 4.320 -0.005 0.000 0.255 250 K C -1.939 174.651 176.600 -0.018 0.000 0.934 250 K CA -0.671 55.624 56.287 0.012 0.000 0.810 250 K CB 1.592 34.049 32.500 -0.072 0.000 1.315 250 K HN 0.224 nan 8.250 nan 0.000 0.433 251 F N 5.797 125.730 119.950 -0.029 0.000 2.350 251 F HA 0.376 4.900 4.527 -0.004 0.000 0.365 251 F C -0.110 175.610 175.800 -0.134 0.000 1.122 251 F CA -0.447 57.403 58.000 -0.251 0.000 1.139 251 F CB 0.835 39.398 39.000 -0.728 0.000 1.220 251 F HN 0.321 nan 8.300 nan 0.000 0.499 252 L N 1.165 122.393 121.223 0.008 0.000 2.376 252 L HA 0.998 5.336 4.340 -0.005 0.000 0.258 252 L C -0.591 176.307 176.870 0.047 0.000 1.013 252 L CA -1.389 53.465 54.840 0.023 0.000 0.822 252 L CB 1.748 43.791 42.059 -0.026 0.000 1.388 252 L HN 0.443 nan 8.230 nan 0.000 0.413 253 A N 1.783 124.641 122.820 0.063 0.000 2.511 253 A HA 0.289 4.606 4.320 -0.005 0.000 0.242 253 A C -0.373 177.286 177.584 0.125 0.000 1.069 253 A CA -0.143 51.957 52.037 0.105 0.000 0.763 253 A CB -0.174 18.878 19.000 0.088 0.000 1.001 253 A HN 0.625 nan 8.150 nan 0.000 0.498 254 F N 3.061 123.022 119.950 0.018 0.000 2.563 254 F HA 0.343 4.867 4.527 -0.004 0.000 0.363 254 F C 1.284 177.082 175.800 -0.003 0.000 1.123 254 F CA 0.892 58.898 58.000 0.010 0.000 1.307 254 F CB 0.297 39.336 39.000 0.066 0.000 1.115 254 F HN 1.368 nan 8.300 nan 0.000 0.592 255 A N 2.442 124.816 122.820 -0.744 0.000 2.617 255 A HA -0.414 3.903 4.320 -0.005 0.000 0.236 255 A C 1.780 179.173 177.584 -0.318 0.000 0.514 255 A CA 2.487 54.110 52.037 -0.689 0.000 1.126 255 A CB -2.837 15.714 19.000 -0.748 0.000 1.393 255 A HN 1.482 nan 8.150 nan 0.000 0.693 256 T N -3.471 110.983 114.554 -0.168 0.000 3.060 256 T HA 0.231 4.578 4.350 -0.005 0.000 0.249 256 T C 0.790 175.440 174.700 -0.084 0.000 1.079 256 T CA 1.008 63.059 62.100 -0.081 0.000 1.013 256 T CB -0.248 68.614 68.868 -0.011 0.000 0.975 256 T HN 1.022 nan 8.240 nan 0.000 0.518 257 N N 1.635 120.264 118.700 -0.117 0.000 2.678 257 N HA -0.115 4.622 4.740 -0.005 0.000 0.249 257 N C 0.485 175.964 175.510 -0.052 0.000 1.119 257 N CA 1.029 54.012 53.050 -0.113 0.000 0.718 257 N CB -1.504 36.869 38.487 -0.189 0.000 1.060 257 N HN 0.793 nan 8.380 nan 0.000 0.552 258 G N -0.248 108.545 108.800 -0.012 0.000 2.539 258 G HA2 0.299 4.256 3.960 -0.005 0.000 0.258 258 G HA3 0.299 4.256 3.960 -0.005 0.000 0.258 258 G C -0.145 174.766 174.900 0.019 0.000 1.202 258 G CA -0.272 44.834 45.100 0.009 0.000 0.851 258 G HN 0.097 nan 8.290 nan 0.000 0.556 259 D N -0.881 119.531 120.400 0.021 0.000 2.443 259 D HA 0.308 4.945 4.640 -0.005 0.000 0.239 259 D C 0.125 176.457 176.300 0.053 0.000 1.136 259 D CA 0.436 54.454 54.000 0.030 0.000 0.879 259 D CB 1.462 42.274 40.800 0.020 0.000 1.195 259 D HN 0.079 nan 8.370 nan 0.000 0.443 260 V N 2.106 122.066 119.914 0.076 0.000 2.495 260 V HA 0.348 4.465 4.120 -0.005 0.000 0.298 260 V C 0.072 176.226 176.094 0.100 0.000 1.031 260 V CA -0.769 61.596 62.300 0.109 0.000 0.871 260 V CB 1.934 33.854 31.823 0.161 0.000 0.988 260 V HN 0.461 nan 8.190 nan 0.000 0.432 261 S N 2.623 118.345 115.700 0.037 0.000 2.554 261 S HA 0.892 5.359 4.470 -0.005 0.000 0.278 261 S C 0.459 174.930 174.600 -0.215 0.000 1.242 261 S CA 0.192 58.332 58.200 -0.101 0.000 1.051 261 S CB 1.569 64.676 63.200 -0.155 0.000 0.986 261 S HN 1.251 nan 8.310 nan 0.000 0.502 262 G N 1.191 109.723 108.800 -0.447 0.000 2.428 262 G HA2 0.500 4.458 3.960 -0.005 0.000 0.305 262 G HA3 0.500 4.458 3.960 -0.005 0.000 0.305 262 G C -2.489 171.745 174.900 -1.111 0.000 1.260 262 G CA -0.862 43.709 45.100 -0.882 0.000 0.853 262 G HN 0.587 nan 8.290 nan 0.000 0.480 263 W N -0.379 120.445 121.300 -0.793 0.000 2.739 263 W HA 0.692 5.349 4.660 -0.004 0.000 0.331 263 W C -0.686 175.519 176.519 -0.524 0.000 1.049 263 W CA -0.736 56.251 57.345 -0.597 0.000 1.234 263 W CB 2.183 31.362 29.460 -0.467 0.000 1.404 263 W HN 0.427 nan 8.180 nan 0.000 0.477 264 L N 3.221 124.282 121.223 -0.270 0.000 2.296 264 L HA 0.720 5.057 4.340 -0.005 0.000 0.286 264 L C -0.407 176.352 176.870 -0.186 0.000 1.023 264 L CA -0.216 54.499 54.840 -0.209 0.000 0.812 264 L CB 1.401 43.239 42.059 -0.368 0.000 1.223 264 L HN 0.278 nan 8.230 nan 0.000 0.421 265 S N 6.003 121.683 115.700 -0.034 0.000 2.502 265 S HA 0.687 5.154 4.470 -0.005 0.000 0.304 265 S C -0.562 173.925 174.600 -0.189 0.000 1.097 265 S CA -0.445 57.747 58.200 -0.014 0.000 1.045 265 S CB 1.158 64.435 63.200 0.129 0.000 1.019 265 S HN 0.495 nan 8.310 nan 0.000 0.481 266 I N 3.395 123.767 120.570 -0.330 0.000 2.406 266 I HA 0.422 4.589 4.170 -0.005 0.000 0.290 266 I C -1.471 174.454 176.117 -0.320 0.000 0.999 266 I CA -0.659 60.425 61.300 -0.360 0.000 1.124 266 I CB 1.225 38.987 38.000 -0.396 0.000 1.289 266 I HN 0.570 nan 8.210 nan 0.000 0.441 267 Y N 6.855 127.188 120.300 0.055 0.000 2.338 267 Y HA 0.404 4.951 4.550 -0.005 0.000 0.333 267 Y C -2.305 173.697 175.900 0.169 0.000 0.968 267 Y CA -2.538 55.638 58.100 0.127 0.000 1.123 267 Y CB 1.908 40.444 38.460 0.127 0.000 1.165 267 Y HN 0.356 nan 8.280 nan 0.000 0.452 268 P HA 0.389 nan 4.420 nan 0.000 0.277 268 P C -0.648 176.688 177.300 0.059 0.000 1.240 268 P CA -0.038 63.052 63.100 -0.017 0.000 0.798 268 P CB 1.753 33.369 31.700 -0.140 0.000 0.979 269 I N -1.613 118.963 120.570 0.010 0.000 3.191 269 I HA 0.576 4.743 4.170 -0.005 0.000 0.313 269 I C -0.796 175.333 176.117 0.020 0.000 1.193 269 I CA -1.413 59.927 61.300 0.066 0.000 0.968 269 I CB 2.198 40.296 38.000 0.164 0.000 1.262 269 I HN 0.133 nan 8.210 nan 0.000 0.456 270 D N 0.951 121.365 120.400 0.023 0.000 2.387 270 D HA 0.125 4.762 4.640 -0.005 0.000 0.255 270 D C 0.747 177.051 176.300 0.006 0.000 1.081 270 D CA -0.549 53.453 54.000 0.002 0.000 0.994 270 D CB 0.513 41.308 40.800 -0.008 0.000 1.127 270 D HN 0.701 nan 8.370 nan 0.000 0.513 271 E N 0.059 120.253 120.200 -0.011 0.000 2.483 271 E HA -0.241 4.106 4.350 -0.005 0.000 0.205 271 E C -0.424 176.163 176.600 -0.022 0.000 1.075 271 E CA 0.703 57.091 56.400 -0.020 0.000 0.889 271 E CB -0.709 28.970 29.700 -0.035 0.000 0.816 271 E HN 0.439 nan 8.360 nan 0.000 0.567 272 N N -0.248 118.440 118.700 -0.021 0.000 2.305 272 N HA 0.156 4.893 4.740 -0.005 0.000 0.248 272 N C 0.861 176.339 175.510 -0.053 0.000 1.290 272 N CA 0.353 53.378 53.050 -0.041 0.000 0.873 272 N CB 1.334 39.790 38.487 -0.051 0.000 1.261 272 N HN 0.314 nan 8.380 nan 0.000 0.504 273 G N 1.664 110.457 108.800 -0.012 0.000 2.189 273 G HA2 -0.362 3.595 3.960 -0.005 0.000 0.267 273 G HA3 -0.362 3.595 3.960 -0.005 0.000 0.267 273 G C 0.229 175.162 174.900 0.055 0.000 0.975 273 G CA 0.697 45.813 45.100 0.026 0.000 0.644 273 G HN 0.464 nan 8.290 nan 0.000 0.537 274 K N 1.180 121.580 120.400 -0.001 0.000 2.368 274 K HA 0.371 4.688 4.320 -0.005 0.000 0.282 274 K C 0.788 177.405 176.600 0.028 0.000 1.035 274 K CA -0.635 55.643 56.287 -0.016 0.000 0.973 274 K CB 0.250 32.725 32.500 -0.042 0.000 0.957 274 K HN 0.323 nan 8.250 nan 0.000 0.474 275 R N 4.803 125.315 120.500 0.021 0.000 2.421 275 R HA 0.032 4.369 4.340 -0.005 0.000 0.305 275 R C 0.800 177.124 176.300 0.040 0.000 1.039 275 R CA -0.108 56.016 56.100 0.040 0.000 1.003 275 R CB 0.300 30.557 30.300 -0.071 0.000 0.959 275 R HN 0.681 nan 8.270 nan 0.000 0.427 276 L N 1.939 123.204 121.223 0.069 0.000 2.610 276 L HA -0.027 4.310 4.340 -0.005 0.000 0.232 276 L C 0.508 177.420 176.870 0.070 0.000 1.149 276 L CA 0.748 55.619 54.840 0.052 0.000 0.872 276 L CB -0.437 41.642 42.059 0.034 0.000 0.992 276 L HN 0.734 nan 8.230 nan 0.000 0.447 277 T N -5.330 109.291 114.554 0.113 0.000 2.903 277 T HA 0.355 4.702 4.350 -0.005 0.000 0.299 277 T C 0.644 175.421 174.700 0.129 0.000 1.093 277 T CA -0.867 61.307 62.100 0.125 0.000 1.002 277 T CB 2.237 71.203 68.868 0.163 0.000 1.127 277 T HN -0.103 nan 8.240 nan 0.000 0.488 278 R N -0.104 120.453 120.500 0.095 0.000 2.115 278 R HA 0.211 4.548 4.340 -0.005 0.000 0.226 278 R C 0.352 176.751 176.300 0.165 0.000 1.100 278 R CA 0.755 56.897 56.100 0.070 0.000 0.980 278 R CB -0.200 30.123 30.300 0.039 0.000 0.875 278 R HN 0.527 nan 8.270 nan 0.000 0.445 279 L N 1.447 122.803 121.223 0.222 0.000 2.334 279 L HA 0.418 4.755 4.340 -0.005 0.000 0.270 279 L C -2.149 174.906 176.870 0.308 0.000 1.018 279 L CA -2.584 52.422 54.840 0.278 0.000 0.811 279 L CB 1.495 43.611 42.059 0.094 0.000 1.271 279 L HN -0.115 nan 8.230 nan 0.000 0.443 280 P HA 0.001 nan 4.420 nan 0.000 0.274 280 P C 0.448 177.666 177.300 -0.136 0.000 1.237 280 P CA -0.241 62.544 63.100 -0.525 0.000 0.793 280 P CB 1.341 32.577 31.700 -0.773 0.000 0.977 281 V N -2.327 117.530 119.914 -0.096 0.000 3.506 281 V HA 0.262 4.379 4.120 -0.005 0.000 0.263 281 V C 0.311 176.401 176.094 -0.007 0.000 1.203 281 V CA 1.041 63.347 62.300 0.011 0.000 1.133 281 V CB -0.751 31.127 31.823 0.092 0.000 0.802 281 V HN 0.307 nan 8.190 nan 0.000 0.459 282 K N 0.640 121.004 120.400 -0.061 0.000 2.550 282 K HA 0.505 4.822 4.320 -0.005 0.000 0.252 282 K C -2.033 174.561 176.600 -0.010 0.000 0.943 282 K CA -0.214 56.053 56.287 -0.033 0.000 0.806 282 K CB 2.544 35.007 32.500 -0.062 0.000 1.289 282 K HN 0.226 nan 8.250 nan 0.000 0.435 283 F N 4.716 124.604 119.950 -0.103 0.000 2.557 283 F HA 0.638 5.163 4.527 -0.004 0.000 0.316 283 F C -0.999 174.799 175.800 -0.004 0.000 1.141 283 F CA -0.647 57.303 58.000 -0.083 0.000 0.922 283 F CB 1.218 40.160 39.000 -0.096 0.000 1.194 283 F HN 0.554 nan 8.300 nan 0.000 0.443 284 M N 4.420 123.666 119.600 -0.590 0.000 2.603 284 M HA 0.579 5.056 4.480 -0.005 0.000 0.275 284 M C -1.775 174.350 176.300 -0.291 0.000 1.226 284 M CA -1.041 54.064 55.300 -0.326 0.000 0.870 284 M CB 2.145 34.645 32.600 -0.167 0.000 1.716 284 M HN 0.576 nan 8.290 nan 0.000 0.482 285 R N 1.581 121.975 120.500 -0.175 0.000 2.390 285 R HA 0.699 5.036 4.340 -0.005 0.000 0.291 285 R C -1.668 174.404 176.300 -0.380 0.000 1.070 285 R CA -0.335 55.479 56.100 -0.476 0.000 1.014 285 R CB 1.206 31.258 30.300 -0.414 0.000 1.007 285 R HN 0.663 nan 8.270 nan 0.000 0.466 286 V N 4.163 123.800 119.914 -0.461 0.000 2.656 286 V HA 0.564 4.681 4.120 -0.005 0.000 0.307 286 V C -1.281 174.688 176.094 -0.208 0.000 1.051 286 V CA -0.709 61.441 62.300 -0.250 0.000 0.893 286 V CB 1.757 33.436 31.823 -0.241 0.000 0.999 286 V HN 0.874 nan 8.190 nan 0.000 0.426 287 K N 4.946 125.287 120.400 -0.099 0.000 2.701 287 K HA 0.585 4.902 4.320 -0.005 0.000 0.212 287 K C 0.526 177.126 176.600 0.001 0.000 1.035 287 K CA 0.434 56.679 56.287 -0.071 0.000 1.048 287 K CB 0.758 33.204 32.500 -0.090 0.000 1.234 287 K HN 1.474 nan 8.250 nan 0.000 0.540 288 G N 2.828 111.656 108.800 0.048 0.000 3.487 288 G HA2 -0.281 3.676 3.960 -0.005 0.000 0.295 288 G HA3 -0.281 3.676 3.960 -0.005 0.000 0.295 288 G C -0.234 174.739 174.900 0.123 0.000 1.454 288 G CA 0.136 45.279 45.100 0.071 0.000 1.039 288 G HN 0.593 nan 8.290 nan 0.000 0.624 289 D N 1.395 121.832 120.400 0.062 0.000 2.358 289 D HA 0.599 5.237 4.640 -0.005 0.000 0.244 289 D C 0.147 176.538 176.300 0.151 0.000 1.163 289 D CA 1.438 55.456 54.000 0.031 0.000 0.945 289 D CB 1.088 41.860 40.800 -0.047 0.000 1.152 289 D HN 0.781 nan 8.370 nan 0.000 0.451 290 F N -1.909 118.002 119.950 -0.065 0.000 2.746 290 F HA 0.445 4.970 4.527 -0.004 0.000 0.311 290 F C -1.516 174.232 175.800 -0.086 0.000 1.135 290 F CA -0.950 57.010 58.000 -0.066 0.000 0.954 290 F CB 1.385 40.359 39.000 -0.043 0.000 1.276 290 F HN 0.151 nan 8.300 nan 0.000 0.440 291 E N 1.827 122.043 120.200 0.026 0.000 2.314 291 E HA 0.742 5.089 4.350 -0.005 0.000 0.272 291 E C -2.030 174.606 176.600 0.060 0.000 0.884 291 E CA -1.166 55.175 56.400 -0.099 0.000 0.753 291 E CB 3.090 32.723 29.700 -0.112 0.000 1.213 291 E HN 0.800 nan 8.360 nan 0.000 0.432 292 V N 3.151 123.066 119.914 0.002 0.000 3.120 292 V HA 0.523 4.641 4.120 -0.005 0.000 0.303 292 V C -1.743 174.324 176.094 -0.045 0.000 1.238 292 V CA -0.629 61.686 62.300 0.025 0.000 1.008 292 V CB 2.227 34.118 31.823 0.114 0.000 1.064 292 V HN 0.663 nan 8.190 nan 0.000 0.434 293 R N 3.995 124.488 120.500 -0.012 0.000 2.295 293 R HA 0.781 5.118 4.340 -0.005 0.000 0.324 293 R C -1.265 175.083 176.300 0.080 0.000 0.968 293 R CA -0.304 55.810 56.100 0.024 0.000 0.837 293 R CB 1.419 31.748 30.300 0.049 0.000 1.133 293 R HN 0.674 nan 8.270 nan 0.000 0.450 294 L N 2.490 123.731 121.223 0.030 0.000 2.354 294 L HA 0.549 4.886 4.340 -0.005 0.000 0.264 294 L C 0.061 176.939 176.870 0.014 0.000 1.008 294 L CA -1.065 53.776 54.840 0.001 0.000 0.819 294 L CB 2.038 43.945 42.059 -0.254 0.000 1.339 294 L HN 0.409 nan 8.230 nan 0.000 0.420 295 R N 2.014 122.496 120.500 -0.030 0.000 2.404 295 R HA 0.065 4.402 4.340 -0.005 0.000 0.315 295 R C -0.069 176.230 176.300 -0.001 0.000 1.032 295 R CA -0.261 55.663 56.100 -0.293 0.000 0.992 295 R CB 0.298 30.431 30.300 -0.279 0.000 0.959 295 R HN 0.424 nan 8.270 nan 0.000 0.428 296 K N 1.681 122.051 120.400 -0.050 0.000 2.511 296 K HA -0.115 4.202 4.320 -0.005 0.000 0.280 296 K C 0.836 177.486 176.600 0.082 0.000 1.008 296 K CA 1.220 57.547 56.287 0.066 0.000 1.050 296 K CB 0.242 32.765 32.500 0.039 0.000 0.889 296 K HN 0.811 nan 8.250 nan 0.000 0.484 297 G N 2.288 111.174 108.800 0.143 0.000 2.189 297 G HA2 -0.330 3.627 3.960 -0.005 0.000 0.267 297 G HA3 -0.330 3.627 3.960 -0.005 0.000 0.267 297 G C -0.082 174.875 174.900 0.095 0.000 0.975 297 G CA 0.798 45.963 45.100 0.110 0.000 0.644 297 G HN 0.695 nan 8.290 nan 0.000 0.537 298 Q N 0.309 120.189 119.800 0.133 0.000 2.267 298 Q HA 0.658 4.995 4.340 -0.005 0.000 0.255 298 Q C 0.631 176.635 176.000 0.007 0.000 0.923 298 Q CA -0.679 55.122 55.803 -0.003 0.000 0.925 298 Q CB 0.587 29.258 28.738 -0.113 0.000 1.195 298 Q HN 0.320 nan 8.270 nan 0.000 0.417 299 L N 4.827 126.004 121.223 -0.077 0.000 2.416 299 L HA 0.220 4.557 4.340 -0.005 0.000 0.272 299 L C -0.787 176.047 176.870 -0.059 0.000 1.161 299 L CA 0.125 54.996 54.840 0.050 0.000 0.845 299 L CB 0.100 42.199 42.059 0.065 0.000 1.119 299 L HN 0.773 nan 8.230 nan 0.000 0.464 300 Y N 1.197 121.674 120.300 0.294 0.000 2.524 300 Y HA 0.299 4.846 4.550 -0.005 0.000 0.347 300 Y C -0.124 175.938 175.900 0.269 0.000 1.005 300 Y CA -0.866 57.371 58.100 0.228 0.000 1.025 300 Y CB 1.952 40.512 38.460 0.168 0.000 1.275 300 Y HN 0.457 nan 8.280 nan 0.000 0.460 301 E N 2.742 123.135 120.200 0.322 0.000 2.145 301 E HA 0.382 4.729 4.350 -0.005 0.000 0.270 301 E C -1.833 174.753 176.600 -0.023 0.000 0.906 301 E CA -0.585 55.918 56.400 0.173 0.000 0.761 301 E CB 0.740 30.604 29.700 0.273 0.000 1.116 301 E HN 0.516 nan 8.360 nan 0.000 0.408 302 F N 3.494 123.526 119.950 0.137 0.000 2.335 302 F HA 0.179 4.703 4.527 -0.004 0.000 0.365 302 F C 0.587 176.480 175.800 0.156 0.000 1.122 302 F CA -0.338 57.741 58.000 0.132 0.000 1.151 302 F CB 1.303 40.359 39.000 0.094 0.000 1.282 302 F HN 0.374 nan 8.300 nan 0.000 0.513 303 Q N 5.132 125.046 119.800 0.189 0.000 2.360 303 Q HA 0.254 4.591 4.340 -0.005 0.000 0.254 303 Q C -1.628 174.478 176.000 0.176 0.000 0.975 303 Q CA -0.506 55.361 55.803 0.106 0.000 0.912 303 Q CB 0.839 29.618 28.738 0.068 0.000 1.212 303 Q HN 0.548 nan 8.270 nan 0.000 0.452 304 F N 3.472 123.456 119.950 0.056 0.000 2.469 304 F HA 0.476 5.001 4.527 -0.004 0.000 0.332 304 F C -0.717 175.118 175.800 0.057 0.000 1.103 304 F CA -0.963 57.000 58.000 -0.063 0.000 0.979 304 F CB 1.350 40.290 39.000 -0.100 0.000 1.137 304 F HN 0.464 nan 8.300 nan 0.000 0.463 305 R N 6.345 126.431 120.500 -0.689 0.000 2.371 305 R HA 0.307 4.645 4.340 -0.005 0.000 0.312 305 R C -0.908 174.872 176.300 -0.867 0.000 0.980 305 R CA -0.758 55.089 56.100 -0.422 0.000 0.867 305 R CB 0.822 31.042 30.300 -0.133 0.000 1.163 305 R HN 0.782 nan 8.270 nan 0.000 0.492 306 K N 2.916 122.978 120.400 -0.563 0.000 2.154 306 K HA 0.186 4.503 4.320 -0.005 0.000 0.264 306 K C -0.789 175.648 176.600 -0.270 0.000 1.008 306 K CA -0.724 55.285 56.287 -0.463 0.000 0.937 306 K CB 0.927 33.396 32.500 -0.051 0.000 1.002 306 K HN 0.284 nan 8.250 nan 0.000 0.469 307 D N 2.138 122.348 120.400 -0.318 0.000 2.455 307 D HA 0.015 4.652 4.640 -0.005 0.000 0.241 307 D C -0.108 175.993 176.300 -0.332 0.000 1.138 307 D CA 0.425 54.098 54.000 -0.545 0.000 0.877 307 D CB -0.194 40.080 40.800 -0.878 0.000 1.187 307 D HN 0.624 nan 8.370 nan 0.000 0.451 308 F N -0.178 119.782 119.950 0.017 0.000 3.074 308 F HA -0.261 4.263 4.527 -0.005 0.000 0.287 308 F C 0.446 176.268 175.800 0.036 0.000 0.932 308 F CA 0.208 58.224 58.000 0.026 0.000 0.995 308 F CB -2.129 36.885 39.000 0.023 0.000 0.966 308 F HN 0.164 nan 8.300 nan 0.000 0.721 309 S N 0.291 116.061 115.700 0.118 0.000 2.689 309 S HA 0.549 5.016 4.470 -0.005 0.000 0.274 309 S C -1.485 173.149 174.600 0.056 0.000 1.176 309 S CA -0.799 57.471 58.200 0.116 0.000 1.014 309 S CB 1.694 65.003 63.200 0.181 0.000 1.071 309 S HN -0.027 nan 8.310 nan 0.000 0.478 310 P HA 0.188 nan 4.420 nan 0.000 0.249 310 P C 0.128 177.389 177.300 -0.066 0.000 1.241 310 P CA -0.100 62.991 63.100 -0.016 0.000 0.781 310 P CB -0.038 31.654 31.700 -0.013 0.000 1.088 311 I N 1.301 121.826 120.570 -0.074 0.000 2.575 311 I HA 0.128 4.295 4.170 -0.005 0.000 0.285 311 I C 1.014 176.945 176.117 -0.310 0.000 1.085 311 I CA -0.703 60.461 61.300 -0.228 0.000 1.403 311 I CB 0.627 38.444 38.000 -0.304 0.000 1.409 311 I HN -0.113 nan 8.210 nan 0.000 0.557 312 I N 6.950 127.303 120.570 -0.362 0.000 2.355 312 I HA 0.196 4.363 4.170 -0.005 0.000 0.288 312 I C -0.915 174.890 176.117 -0.520 0.000 0.999 312 I CA -0.689 60.435 61.300 -0.293 0.000 1.163 312 I CB 0.892 38.871 38.000 -0.034 0.000 1.316 312 I HN 0.328 nan 8.210 nan 0.000 0.454 313 Y N 4.803 124.958 120.300 -0.242 0.000 2.327 313 Y HA 0.323 4.870 4.550 -0.004 0.000 0.336 313 Y C 0.350 175.953 175.900 -0.495 0.000 1.035 313 Y CA -0.426 57.515 58.100 -0.265 0.000 1.165 313 Y CB 0.573 39.042 38.460 0.015 0.000 1.181 313 Y HN 0.406 nan 8.280 nan 0.000 0.494 314 H N 4.422 123.346 119.070 -0.242 0.000 2.638 314 H HA 0.207 4.761 4.556 -0.005 0.000 0.303 314 H C -1.313 173.795 175.328 -0.366 0.000 1.034 314 H CA -0.804 55.012 56.048 -0.386 0.000 1.225 314 H CB 0.534 29.928 29.762 -0.613 0.000 1.394 314 H HN 0.670 nan 8.280 nan 0.000 0.477 315 Y N 2.920 123.167 120.300 -0.089 0.000 2.328 315 Y HA 0.224 4.772 4.550 -0.004 0.000 0.337 315 Y C -0.394 175.483 175.900 -0.038 0.000 1.008 315 Y CA -0.371 57.767 58.100 0.064 0.000 1.129 315 Y CB 0.775 39.444 38.460 0.349 0.000 1.185 315 Y HN 0.467 nan 8.280 nan 0.000 0.476 316 Y N 2.359 122.845 120.300 0.310 0.000 2.536 316 Y HA 0.793 5.340 4.550 -0.005 0.000 0.347 316 Y C -0.229 175.688 175.900 0.028 0.000 1.000 316 Y CA -1.426 56.797 58.100 0.205 0.000 1.051 316 Y CB 2.288 40.788 38.460 0.067 0.000 1.259 316 Y HN 0.594 nan 8.280 nan 0.000 0.468 317 R N 0.068 120.754 120.500 0.310 0.000 2.829 317 R HA 0.810 5.147 4.340 -0.005 0.000 0.284 317 R C -1.872 174.719 176.300 0.484 0.000 1.006 317 R CA -1.141 55.094 56.100 0.226 0.000 0.844 317 R CB 0.465 30.801 30.300 0.061 0.000 1.309 317 R HN 0.743 nan 8.270 nan 0.000 0.494 318 A N 1.379 124.446 122.820 0.413 0.000 2.462 318 A HA 0.486 4.803 4.320 -0.005 0.000 0.243 318 A C -2.044 175.588 177.584 0.080 0.000 1.076 318 A CA -1.069 51.113 52.037 0.241 0.000 0.773 318 A CB -0.449 18.635 19.000 0.140 0.000 1.010 318 A HN 0.535 nan 8.150 nan 0.000 0.493 319 P HA 0.101 nan 4.420 nan 0.000 0.269 319 P C -0.784 176.574 177.300 0.097 0.000 1.217 319 P CA 0.267 63.472 63.100 0.174 0.000 0.783 319 P CB 0.140 31.959 31.700 0.198 0.000 0.898 320 F N 0.577 120.661 119.950 0.224 0.000 2.423 320 F HA 0.073 4.597 4.527 -0.005 0.000 0.356 320 F C 1.631 177.498 175.800 0.112 0.000 1.170 320 F CA -0.288 57.807 58.000 0.159 0.000 1.163 320 F CB -0.242 38.844 39.000 0.143 0.000 1.318 320 F HN 0.063 nan 8.300 nan 0.000 0.569 321 V N 1.545 121.595 119.914 0.227 0.000 3.305 321 V HA 0.078 4.195 4.120 -0.005 0.000 0.269 321 V C 0.554 176.720 176.094 0.120 0.000 1.157 321 V CA 0.771 63.157 62.300 0.143 0.000 1.157 321 V CB -1.322 30.553 31.823 0.087 0.000 0.772 321 V HN 0.796 nan 8.190 nan 0.000 0.498 322 R N -1.781 118.813 120.500 0.156 0.000 2.753 322 R HA 0.348 4.685 4.340 -0.005 0.000 0.272 322 R C -1.697 174.673 176.300 0.117 0.000 1.034 322 R CA -0.802 55.362 56.100 0.107 0.000 0.869 322 R CB -0.285 30.052 30.300 0.061 0.000 1.264 322 R HN 0.101 nan 8.270 nan 0.000 0.481 323 D N 1.265 121.698 120.400 0.054 0.000 2.730 323 D HA 0.035 4.672 4.640 -0.005 0.000 0.225 323 D C -0.740 175.564 176.300 0.006 0.000 1.107 323 D CA 1.439 55.428 54.000 -0.018 0.000 0.837 323 D CB 0.381 41.151 40.800 -0.050 0.000 1.171 323 D HN 0.437 nan 8.370 nan 0.000 0.498 324 D N 2.020 122.356 120.400 -0.107 0.000 2.686 324 D HA 0.187 4.824 4.640 -0.005 0.000 0.249 324 D C -0.576 175.384 176.300 -0.567 0.000 1.260 324 D CA -0.590 53.355 54.000 -0.092 0.000 0.910 324 D CB 0.761 41.722 40.800 0.269 0.000 1.323 324 D HN 0.252 nan 8.370 nan 0.000 0.561 325 L N 2.987 123.303 121.223 -1.512 0.000 3.017 325 L HA 0.371 4.708 4.340 -0.005 0.000 0.255 325 L C 0.062 176.111 176.870 -1.368 0.000 1.247 325 L CA -0.318 53.692 54.840 -1.383 0.000 1.038 325 L CB 0.205 41.451 42.059 -1.356 0.000 1.380 325 L HN 0.446 nan 8.230 nan 0.000 0.548 326 W N 0.442 121.656 121.300 -0.144 0.000 1.686 326 W HA 0.409 5.066 4.660 -0.005 0.000 0.263 326 W C 0.528 176.943 176.519 -0.174 0.000 0.860 326 W CA -0.707 56.546 57.345 -0.153 0.000 1.635 326 W CB 0.167 29.536 29.460 -0.151 0.000 0.998 326 W HN 0.029 nan 8.180 nan 0.000 0.464 327 A N 2.235 125.026 122.820 -0.048 0.000 2.440 327 A HA 0.594 4.912 4.320 -0.005 0.000 0.251 327 A C 0.317 177.745 177.584 -0.260 0.000 1.089 327 A CA 0.396 52.350 52.037 -0.138 0.000 0.779 327 A CB 0.456 19.413 19.000 -0.073 0.000 1.022 327 A HN 0.111 nan 8.150 nan 0.000 0.492 328 R N 1.234 121.486 120.500 -0.414 0.000 2.532 328 R HA 0.432 4.769 4.340 -0.005 0.000 0.297 328 R C -1.982 173.884 176.300 -0.723 0.000 0.984 328 R CA -0.311 55.551 56.100 -0.397 0.000 0.884 328 R CB 1.300 31.469 30.300 -0.219 0.000 1.182 328 R HN 0.617 nan 8.270 nan 0.000 0.442 329 F N 3.475 123.033 119.950 -0.653 0.000 2.375 329 F HA 0.426 4.951 4.527 -0.005 0.000 0.361 329 F C 0.570 176.054 175.800 -0.525 0.000 1.117 329 F CA -0.660 56.794 58.000 -0.910 0.000 1.037 329 F CB 1.025 38.795 39.000 -2.050 0.000 1.192 329 F HN 0.122 nan 8.300 nan 0.000 0.452 330 L N 4.590 125.750 121.223 -0.105 0.000 2.319 330 L HA 0.507 4.844 4.340 -0.005 0.000 0.280 330 L C -0.141 176.804 176.870 0.125 0.000 1.099 330 L CA -0.624 54.240 54.840 0.040 0.000 0.828 330 L CB 0.692 42.805 42.059 0.089 0.000 1.150 330 L HN 0.309 nan 8.230 nan 0.000 0.442 331 V N 1.855 121.841 119.914 0.119 0.000 2.850 331 V HA 0.308 4.426 4.120 -0.005 0.000 0.315 331 V C 0.170 176.342 176.094 0.130 0.000 1.064 331 V CA -0.590 61.770 62.300 0.100 0.000 0.979 331 V CB 2.050 33.947 31.823 0.124 0.000 1.039 331 V HN 0.766 nan 8.190 nan 0.000 0.452 332 S N 3.230 118.998 115.700 0.112 0.000 2.410 332 S HA 0.504 4.971 4.470 -0.005 0.000 0.304 332 S C -0.384 174.310 174.600 0.157 0.000 1.095 332 S CA -0.590 57.711 58.200 0.168 0.000 1.089 332 S CB -0.243 63.070 63.200 0.188 0.000 0.968 332 S HN 0.609 nan 8.310 nan 0.000 0.480 333 K N 3.604 124.102 120.400 0.162 0.000 2.378 333 K HA 0.597 4.914 4.320 -0.005 0.000 0.244 333 K C -3.001 173.667 176.600 0.113 0.000 1.039 333 K CA -2.457 53.909 56.287 0.132 0.000 0.863 333 K CB 0.964 33.536 32.500 0.121 0.000 1.326 333 K HN 0.248 nan 8.250 nan 0.000 0.460 334 P HA 0.163 nan 4.420 nan 0.000 0.275 334 P C -1.694 175.644 177.300 0.063 0.000 1.227 334 P CA -0.905 62.234 63.100 0.066 0.000 0.781 334 P CB 0.411 32.139 31.700 0.047 0.000 0.906 335 P HA 0.051 nan 4.420 nan 0.000 0.230 335 P C 0.653 177.992 177.300 0.064 0.000 1.168 335 P CA 0.753 63.883 63.100 0.051 0.000 0.793 335 P CB 0.364 32.089 31.700 0.041 0.000 0.851 336 L N 1.144 122.420 121.223 0.088 0.000 2.888 336 L HA 0.160 4.497 4.340 -0.005 0.000 0.237 336 L C 0.542 177.506 176.870 0.157 0.000 1.288 336 L CA -0.023 54.891 54.840 0.124 0.000 1.110 336 L CB -1.117 41.035 42.059 0.154 0.000 1.441 336 L HN -0.185 nan 8.230 nan 0.000 0.474 337 D N 0.107 120.574 120.400 0.112 0.000 2.552 337 D HA -0.129 4.509 4.640 -0.005 0.000 0.274 337 D C 1.389 177.737 176.300 0.080 0.000 1.406 337 D CA 0.364 54.426 54.000 0.103 0.000 1.311 337 D CB 0.631 41.472 40.800 0.069 0.000 1.146 337 D HN 0.142 nan 8.370 nan 0.000 0.541 338 V N 3.222 123.210 119.914 0.123 0.000 2.809 338 V HA -0.145 3.972 4.120 -0.005 0.000 0.256 338 V C 1.963 178.018 176.094 -0.066 0.000 1.080 338 V CA 1.521 63.859 62.300 0.064 0.000 1.102 338 V CB -0.134 31.781 31.823 0.155 0.000 0.705 338 V HN 0.414 nan 8.190 nan 0.000 0.475 339 E N -0.471 119.727 120.200 -0.003 0.000 2.338 339 E HA -0.110 4.238 4.350 -0.005 0.000 0.197 339 E C 2.053 178.576 176.600 -0.128 0.000 1.007 339 E CA 0.688 57.047 56.400 -0.068 0.000 0.849 339 E CB -0.074 29.695 29.700 0.115 0.000 0.774 339 E HN 0.653 nan 8.360 nan 0.000 0.506 340 L N 0.216 121.386 121.223 -0.088 0.000 2.017 340 L HA -0.228 4.109 4.340 -0.005 0.000 0.208 340 L C 2.255 179.028 176.870 -0.162 0.000 1.073 340 L CA 1.015 55.800 54.840 -0.093 0.000 0.745 340 L CB -0.573 41.452 42.059 -0.057 0.000 0.894 340 L HN 0.296 nan 8.230 nan 0.000 0.432 341 L N -0.485 120.597 121.223 -0.235 0.000 2.197 341 L HA -0.274 4.063 4.340 -0.005 0.000 0.215 341 L C 2.394 179.070 176.870 -0.322 0.000 1.095 341 L CA 1.183 55.836 54.840 -0.311 0.000 0.764 341 L CB -0.467 41.286 42.059 -0.509 0.000 0.897 341 L HN 0.362 nan 8.230 nan 0.000 0.436 342 I N -0.397 119.946 120.570 -0.379 0.000 3.603 342 I HA -0.126 4.041 4.170 -0.005 0.000 0.297 342 I C 2.152 178.141 176.117 -0.212 0.000 1.269 342 I CA 0.299 61.341 61.300 -0.429 0.000 1.361 342 I CB 0.340 37.981 38.000 -0.599 0.000 1.063 342 I HN 0.221 nan 8.210 nan 0.000 0.448 343 L N 2.752 123.888 121.223 -0.145 0.000 1.997 343 L HA -0.124 4.213 4.340 -0.005 0.000 0.216 343 L C -0.740 176.109 176.870 -0.035 0.000 1.074 343 L CA 2.560 57.357 54.840 -0.071 0.000 0.763 343 L CB -1.960 40.067 42.059 -0.053 0.000 0.890 343 L HN 0.065 nan 8.230 nan 0.000 0.434 344 P HA -0.212 nan 4.420 nan 0.000 0.217 344 P C 1.409 178.725 177.300 0.026 0.000 1.162 344 P CA 1.837 64.939 63.100 0.003 0.000 0.901 344 P CB 0.031 31.738 31.700 0.011 0.000 0.793 345 E N -1.155 119.075 120.200 0.049 0.000 2.047 345 E HA -0.147 4.201 4.350 -0.005 0.000 0.191 345 E C 2.142 178.781 176.600 0.064 0.000 0.987 345 E CA 0.874 57.330 56.400 0.094 0.000 0.799 345 E CB -0.539 29.288 29.700 0.211 0.000 0.752 345 E HN 0.046 nan 8.360 nan 0.000 0.449 346 R N 0.113 120.629 120.500 0.026 0.000 2.261 346 R HA -0.108 4.229 4.340 -0.005 0.000 0.236 346 R C 1.537 177.847 176.300 0.017 0.000 1.141 346 R CA 0.836 56.947 56.100 0.019 0.000 1.001 346 R CB -0.085 30.209 30.300 -0.011 0.000 0.866 346 R HN 0.215 nan 8.270 nan 0.000 0.468 347 L N -0.442 120.791 121.223 0.017 0.000 2.477 347 L HA 0.103 4.440 4.340 -0.005 0.000 0.220 347 L C 1.059 177.941 176.870 0.021 0.000 1.106 347 L CA -0.204 54.644 54.840 0.014 0.000 0.851 347 L CB 0.227 42.291 42.059 0.008 0.000 0.994 347 L HN 0.047 nan 8.230 nan 0.000 0.462 348 S N 0.045 115.763 115.700 0.031 0.000 2.579 348 S HA 0.122 4.589 4.470 -0.005 0.000 0.275 348 S C -1.562 173.056 174.600 0.030 0.000 1.345 348 S CA -1.015 57.204 58.200 0.031 0.000 1.031 348 S CB 1.026 64.250 63.200 0.040 0.000 0.892 348 S HN -0.088 nan 8.310 nan 0.000 0.529 349 P HA 0.101 nan 4.420 nan 0.000 0.230 349 P C 1.068 178.387 177.300 0.031 0.000 1.158 349 P CA 0.850 63.965 63.100 0.024 0.000 0.769 349 P CB -0.046 31.665 31.700 0.019 0.000 0.807 350 A N 0.805 123.647 122.820 0.036 0.000 1.908 350 A HA -0.202 4.115 4.320 -0.005 0.000 0.218 350 A C 2.311 179.926 177.584 0.052 0.000 1.181 350 A CA 2.078 54.140 52.037 0.041 0.000 0.627 350 A CB -1.610 17.417 19.000 0.046 0.000 0.818 350 A HN 0.207 nan 8.150 nan 0.000 0.445 351 A N 0.957 123.812 122.820 0.058 0.000 1.971 351 A HA -0.277 4.040 4.320 -0.005 0.000 0.222 351 A C 1.952 179.576 177.584 0.066 0.000 1.182 351 A CA 2.148 54.226 52.037 0.068 0.000 0.649 351 A CB -0.691 18.343 19.000 0.056 0.000 0.818 351 A HN 0.738 nan 8.150 nan 0.000 0.458 352 K N -0.931 119.499 120.400 0.051 0.000 2.555 352 K HA -0.016 4.302 4.320 -0.005 0.000 0.193 352 K C 1.163 177.797 176.600 0.056 0.000 1.032 352 K CA 1.333 57.652 56.287 0.053 0.000 1.004 352 K CB 0.085 32.607 32.500 0.038 0.000 0.804 352 K HN 0.419 nan 8.250 nan 0.000 0.496 353 E N 1.528 121.761 120.200 0.055 0.000 2.490 353 E HA -0.006 4.342 4.350 -0.005 0.000 0.209 353 E C 0.144 176.778 176.600 0.056 0.000 0.971 353 E CA 0.269 56.697 56.400 0.047 0.000 0.988 353 E CB 0.694 30.416 29.700 0.036 0.000 1.029 353 E HN 0.372 nan 8.360 nan 0.000 0.496 354 T N -3.005 111.594 114.554 0.076 0.000 2.938 354 T HA 0.725 5.072 4.350 -0.005 0.000 0.285 354 T C 0.066 174.837 174.700 0.119 0.000 1.028 354 T CA -0.797 61.358 62.100 0.090 0.000 1.005 354 T CB 1.717 70.646 68.868 0.102 0.000 1.157 354 T HN -0.143 nan 8.240 nan 0.000 0.550 355 S N -0.880 114.900 115.700 0.133 0.000 2.542 355 S HA 0.755 5.222 4.470 -0.005 0.000 0.293 355 S C -0.157 174.557 174.600 0.190 0.000 1.089 355 S CA -0.777 57.522 58.200 0.166 0.000 0.961 355 S CB 1.534 64.820 63.200 0.142 0.000 1.062 355 S HN 1.150 nan 8.310 nan 0.000 0.483 356 G N 2.461 111.385 108.800 0.207 0.000 2.422 356 G HA2 0.613 4.570 3.960 -0.005 0.000 0.317 356 G HA3 0.613 4.570 3.960 -0.005 0.000 0.317 356 G C -1.194 173.818 174.900 0.187 0.000 1.210 356 G CA -0.363 44.870 45.100 0.222 0.000 0.930 356 G HN 0.455 nan 8.290 nan 0.000 0.468 357 L N 2.421 123.746 121.223 0.170 0.000 2.346 357 L HA 0.583 4.920 4.340 -0.005 0.000 0.274 357 L C -0.707 176.126 176.870 -0.063 0.000 1.007 357 L CA -1.123 53.750 54.840 0.054 0.000 0.818 357 L CB 1.737 43.814 42.059 0.031 0.000 1.284 357 L HN 0.422 nan 8.230 nan 0.000 0.424 358 L N 4.119 125.177 121.223 -0.274 0.000 2.372 358 L HA 0.518 4.855 4.340 -0.005 0.000 0.273 358 L C -1.041 175.517 176.870 -0.521 0.000 0.989 358 L CA -0.126 54.345 54.840 -0.614 0.000 0.841 358 L CB 1.273 42.755 42.059 -0.963 0.000 1.225 358 L HN 0.413 nan 8.230 nan 0.000 0.414 359 L N 6.416 127.350 121.223 -0.481 0.000 2.282 359 L HA 0.559 4.896 4.340 -0.005 0.000 0.288 359 L C -0.459 176.108 176.870 -0.506 0.000 1.033 359 L CA -0.350 54.166 54.840 -0.540 0.000 0.807 359 L CB 1.310 43.148 42.059 -0.368 0.000 1.209 359 L HN 0.535 nan 8.230 nan 0.000 0.423 360 I N 3.782 123.992 120.570 -0.601 0.000 2.569 360 I HA 0.565 4.733 4.170 -0.005 0.000 0.296 360 I C -0.280 175.591 176.117 -0.410 0.000 1.028 360 I CA -0.682 60.320 61.300 -0.497 0.000 1.082 360 I CB 2.222 39.881 38.000 -0.569 0.000 1.264 360 I HN 0.597 nan 8.210 nan 0.000 0.429 361 R N 4.690 125.014 120.500 -0.293 0.000 2.585 361 R HA 0.277 4.614 4.340 -0.005 0.000 0.288 361 R C -1.742 174.481 176.300 -0.129 0.000 1.194 361 R CA -0.625 55.392 56.100 -0.139 0.000 1.006 361 R CB 0.960 31.343 30.300 0.138 0.000 1.229 361 R HN 0.473 nan 8.270 nan 0.000 0.412 362 Y N 4.039 124.320 120.300 -0.033 0.000 2.734 362 Y HA 0.169 4.716 4.550 -0.004 0.000 0.353 362 Y C 0.096 175.972 175.900 -0.040 0.000 1.244 362 Y CA 0.031 58.099 58.100 -0.053 0.000 1.950 362 Y CB -0.052 38.366 38.460 -0.071 0.000 2.028 362 Y HN 0.416 nan 8.280 nan 0.000 0.421 363 K N 0.566 121.022 120.400 0.094 0.000 2.426 363 K HA 0.164 4.481 4.320 -0.005 0.000 0.332 363 K C -1.418 175.214 176.600 0.053 0.000 1.275 363 K CA -0.432 55.887 56.287 0.054 0.000 1.121 363 K CB 0.335 32.849 32.500 0.022 0.000 1.395 363 K HN 0.094 nan 8.250 nan 0.000 0.468 364 E N 3.914 124.160 120.200 0.075 0.000 2.868 364 E HA -0.107 4.241 4.350 -0.005 0.000 0.246 364 E C -0.308 176.328 176.600 0.059 0.000 0.962 364 E CA 1.131 57.586 56.400 0.092 0.000 0.955 364 E CB 0.204 29.981 29.700 0.128 0.000 0.903 364 E HN 0.435 nan 8.360 nan 0.000 0.524 365 M N 4.382 124.018 119.600 0.060 0.000 2.383 365 M HA 0.204 4.681 4.480 -0.005 0.000 0.337 365 M C -0.345 175.975 176.300 0.034 0.000 1.422 365 M CA 0.069 55.389 55.300 0.034 0.000 1.333 365 M CB 0.017 32.645 32.600 0.047 0.000 1.488 365 M HN 0.305 nan 8.290 nan 0.000 0.454 366 I N 1.439 122.020 120.570 0.018 0.000 2.395 366 I HA 0.226 4.393 4.170 -0.005 0.000 0.289 366 I C 1.233 177.355 176.117 0.008 0.000 1.023 366 I CA 0.036 61.348 61.300 0.020 0.000 1.350 366 I CB 1.462 39.468 38.000 0.009 0.000 1.409 366 I HN 0.789 nan 8.210 nan 0.000 0.507 367 G N 4.876 113.689 108.800 0.022 0.000 3.159 367 G HA2 0.121 4.078 3.960 -0.005 0.000 0.232 367 G HA3 0.121 4.078 3.960 -0.005 0.000 0.232 367 G C 0.143 175.067 174.900 0.040 0.000 1.116 367 G CA -0.091 45.020 45.100 0.019 0.000 0.767 367 G HN 0.722 nan 8.290 nan 0.000 0.547 368 E N -0.472 119.757 120.200 0.049 0.000 2.248 368 E HA 0.485 4.832 4.350 -0.005 0.000 0.267 368 E C -1.467 175.187 176.600 0.089 0.000 0.877 368 E CA -1.236 55.212 56.400 0.079 0.000 0.759 368 E CB 1.611 31.356 29.700 0.074 0.000 1.182 368 E HN 0.083 nan 8.360 nan 0.000 0.418 369 Y N 2.416 122.730 120.300 0.023 0.000 2.411 369 Y HA 0.181 4.728 4.550 -0.004 0.000 0.333 369 Y C -0.376 175.541 175.900 0.028 0.000 1.186 369 Y CA 0.584 58.698 58.100 0.023 0.000 1.381 369 Y CB 1.012 39.483 38.460 0.019 0.000 1.273 369 Y HN 0.654 nan 8.280 nan 0.000 0.546 370 D N 5.524 125.823 120.400 -0.169 0.000 2.764 370 D HA 0.039 4.677 4.640 -0.005 0.000 0.227 370 D C 0.297 176.558 176.300 -0.065 0.000 1.347 370 D CA -0.287 53.737 54.000 0.040 0.000 0.953 370 D CB 1.448 42.253 40.800 0.008 0.000 1.476 370 D HN 0.907 nan 8.370 nan 0.000 0.585 371 E N 2.332 122.667 120.200 0.224 0.000 2.149 371 E HA -0.294 4.053 4.350 -0.005 0.000 0.215 371 E C 1.037 177.668 176.600 0.051 0.000 1.055 371 E CA 2.001 58.531 56.400 0.216 0.000 0.870 371 E CB 0.320 30.130 29.700 0.183 0.000 0.764 371 E HN 0.598 nan 8.360 nan 0.000 0.463 372 E N -0.198 120.024 120.200 0.036 0.000 2.118 372 E HA -0.211 4.137 4.350 -0.005 0.000 0.195 372 E C 2.215 178.810 176.600 -0.008 0.000 0.992 372 E CA 0.993 57.408 56.400 0.026 0.000 0.804 372 E CB -0.095 29.629 29.700 0.041 0.000 0.741 372 E HN 0.335 nan 8.360 nan 0.000 0.458 373 I N -0.180 120.352 120.570 -0.062 0.000 2.202 373 I HA -0.107 4.060 4.170 -0.005 0.000 0.242 373 I C 2.154 178.183 176.117 -0.147 0.000 1.091 373 I CA 1.834 63.077 61.300 -0.095 0.000 1.368 373 I CB -1.318 36.604 38.000 -0.130 0.000 1.058 373 I HN 0.394 nan 8.210 nan 0.000 0.410 374 G N -0.326 108.307 108.800 -0.278 0.000 2.213 374 G HA2 -0.093 3.864 3.960 -0.005 0.000 0.226 374 G HA3 -0.093 3.864 3.960 -0.005 0.000 0.226 374 G C 0.599 175.321 174.900 -0.296 0.000 0.992 374 G CA 0.264 45.224 45.100 -0.234 0.000 0.632 374 G HN 0.913 nan 8.290 nan 0.000 0.511 375 G N -1.993 106.565 108.800 -0.403 0.000 2.428 375 G HA2 0.791 4.748 3.960 -0.005 0.000 0.304 375 G HA3 0.791 4.748 3.960 -0.005 0.000 0.304 375 G C -0.979 173.807 174.900 -0.190 0.000 1.303 375 G CA 0.606 45.560 45.100 -0.244 0.000 0.825 375 G HN 1.816 nan 8.290 nan 0.000 0.484 376 V N -2.296 117.580 119.914 -0.062 0.000 3.087 376 V HA 0.829 4.947 4.120 -0.005 0.000 0.306 376 V C -1.190 174.887 176.094 -0.029 0.000 1.187 376 V CA -1.054 61.227 62.300 -0.032 0.000 0.999 376 V CB 1.746 33.583 31.823 0.023 0.000 1.049 376 V HN 0.699 nan 8.190 nan 0.000 0.431 377 D N 0.794 121.169 120.400 -0.042 0.000 2.529 377 D HA 0.731 5.368 4.640 -0.005 0.000 0.273 377 D C -0.605 175.645 176.300 -0.083 0.000 1.197 377 D CA -0.389 53.572 54.000 -0.065 0.000 1.070 377 D CB 0.943 41.693 40.800 -0.084 0.000 1.134 377 D HN 0.847 nan 8.370 nan 0.000 0.590 378 E N -0.560 119.564 120.200 -0.127 0.000 2.321 378 E HA 0.541 4.888 4.350 -0.005 0.000 0.278 378 E C -1.569 174.859 176.600 -0.286 0.000 0.902 378 E CA -0.792 55.463 56.400 -0.242 0.000 0.758 378 E CB 2.536 32.112 29.700 -0.205 0.000 1.213 378 E HN 0.009 nan 8.360 nan 0.000 0.426 379 V N 3.136 122.829 119.914 -0.367 0.000 2.447 379 V HA 0.300 4.417 4.120 -0.005 0.000 0.292 379 V C -1.401 174.534 176.094 -0.265 0.000 1.021 379 V CA -0.838 61.342 62.300 -0.200 0.000 0.850 379 V CB 0.576 32.382 31.823 -0.028 0.000 1.005 379 V HN 0.612 nan 8.190 nan 0.000 0.426 380 Y N 3.523 123.846 120.300 0.039 0.000 2.404 380 Y HA 0.552 5.099 4.550 -0.005 0.000 0.344 380 Y C 0.186 176.124 175.900 0.063 0.000 0.970 380 Y CA -0.667 57.457 58.100 0.040 0.000 1.180 380 Y CB 1.730 40.201 38.460 0.018 0.000 1.138 380 Y HN 0.400 nan 8.280 nan 0.000 0.510 381 V N 4.330 124.351 119.914 0.180 0.000 2.357 381 V HA 0.212 4.329 4.120 -0.005 0.000 0.284 381 V C -0.102 176.065 176.094 0.121 0.000 1.018 381 V CA -1.237 61.143 62.300 0.132 0.000 0.841 381 V CB 1.006 32.884 31.823 0.092 0.000 0.991 381 V HN 0.869 nan 8.190 nan 0.000 0.437 382 N N 4.410 123.169 118.700 0.098 0.000 2.714 382 N HA -0.229 4.508 4.740 -0.005 0.000 0.252 382 N C 1.296 176.854 175.510 0.080 0.000 1.014 382 N CA 1.569 54.660 53.050 0.067 0.000 0.735 382 N CB -1.014 37.502 38.487 0.049 0.000 0.924 382 N HN 1.429 nan 8.380 nan 0.000 0.540 383 G N -2.938 105.927 108.800 0.109 0.000 2.377 383 G HA2 -0.379 3.578 3.960 -0.005 0.000 0.250 383 G HA3 -0.379 3.578 3.960 -0.005 0.000 0.250 383 G C 0.168 175.218 174.900 0.249 0.000 1.039 383 G CA 0.494 45.654 45.100 0.101 0.000 0.625 383 G HN 0.566 nan 8.290 nan 0.000 0.526 384 V N 1.463 121.501 119.914 0.207 0.000 2.583 384 V HA 0.492 4.609 4.120 -0.005 0.000 0.287 384 V C 0.522 176.709 176.094 0.155 0.000 1.051 384 V CA -0.277 62.128 62.300 0.174 0.000 1.010 384 V CB 1.573 33.447 31.823 0.085 0.000 0.988 384 V HN 0.484 nan 8.190 nan 0.000 0.478 385 N N 3.495 122.214 118.700 0.031 0.000 2.414 385 N HA 0.236 4.973 4.740 -0.005 0.000 0.256 385 N C 0.250 175.679 175.510 -0.135 0.000 1.029 385 N CA -0.420 52.448 53.050 -0.302 0.000 0.948 385 N CB 1.614 39.836 38.487 -0.442 0.000 1.102 385 N HN 0.512 nan 8.380 nan 0.000 0.496 386 V N 1.052 120.895 119.914 -0.118 0.000 3.444 386 V HA 0.261 4.379 4.120 -0.005 0.000 0.308 386 V C 0.723 176.790 176.094 -0.046 0.000 1.371 386 V CA -0.399 61.873 62.300 -0.047 0.000 1.141 386 V CB -0.606 31.214 31.823 -0.006 0.000 1.037 386 V HN 0.695 nan 8.190 nan 0.000 0.433 387 C N 3.600 122.848 119.300 -0.087 0.000 2.541 387 C HA 0.555 5.013 4.460 -0.005 0.000 0.405 387 C C 1.445 176.410 174.990 -0.040 0.000 1.345 387 C CA 0.326 59.313 59.018 -0.053 0.000 1.677 387 C CB -1.964 25.733 27.740 -0.070 0.000 2.361 387 C HN 0.808 nan 8.230 nan 0.000 0.583 388 T N -1.478 113.064 114.554 -0.021 0.000 2.681 388 T HA 0.057 4.404 4.350 -0.005 0.000 0.333 388 T C 1.061 175.770 174.700 0.016 0.000 1.049 388 T CA 0.310 62.408 62.100 -0.004 0.000 1.002 388 T CB 0.460 69.331 68.868 0.004 0.000 1.161 388 T HN 0.665 nan 8.240 nan 0.000 0.519 389 E N -0.812 119.404 120.200 0.026 0.000 2.299 389 E HA 0.029 4.376 4.350 -0.005 0.000 0.193 389 E C 2.239 178.864 176.600 0.042 0.000 0.998 389 E CA 0.077 56.500 56.400 0.038 0.000 0.851 389 E CB 0.090 29.816 29.700 0.043 0.000 0.795 389 E HN 0.481 nan 8.360 nan 0.000 0.492 390 R N -0.240 120.283 120.500 0.037 0.000 2.300 390 R HA 0.199 4.536 4.340 -0.005 0.000 0.199 390 R C 1.669 177.998 176.300 0.048 0.000 0.920 390 R CA 0.133 56.258 56.100 0.042 0.000 1.046 390 R CB 0.432 30.753 30.300 0.036 0.000 0.984 390 R HN 0.269 nan 8.270 nan 0.000 0.493 391 I N -1.359 119.238 120.570 0.044 0.000 3.445 391 I HA -0.029 4.139 4.170 -0.005 0.000 0.288 391 I C 0.557 176.709 176.117 0.059 0.000 1.198 391 I CA 0.439 61.769 61.300 0.051 0.000 1.417 391 I CB 0.866 38.888 38.000 0.038 0.000 1.205 391 I HN -0.001 nan 8.210 nan 0.000 0.448 392 C N 3.061 122.392 119.300 0.051 0.000 2.808 392 C HA 0.351 4.809 4.460 -0.005 0.000 0.261 392 C C -2.057 172.972 174.990 0.065 0.000 1.574 392 C CA -1.428 57.627 59.018 0.061 0.000 1.611 392 C CB -1.164 26.604 27.740 0.047 0.000 2.726 392 C HN 0.184 nan 8.230 nan 0.000 0.528 393 P HA 0.141 nan 4.420 nan 0.000 0.271 393 P C 0.976 178.324 177.300 0.081 0.000 1.233 393 P CA 0.318 63.460 63.100 0.070 0.000 0.789 393 P CB 1.114 32.856 31.700 0.069 0.000 0.951 394 I N 0.435 121.052 120.570 0.077 0.000 2.286 394 I HA -0.283 3.884 4.170 -0.005 0.000 0.248 394 I C 2.612 178.796 176.117 0.111 0.000 1.115 394 I CA 1.798 63.151 61.300 0.089 0.000 1.392 394 I CB -0.754 37.292 38.000 0.076 0.000 1.065 394 I HN 0.512 nan 8.210 nan 0.000 0.418 395 E N 1.639 121.898 120.200 0.097 0.000 2.065 395 E HA -0.284 4.063 4.350 -0.005 0.000 0.201 395 E C 2.192 178.868 176.600 0.128 0.000 1.016 395 E CA 1.230 57.690 56.400 0.101 0.000 0.818 395 E CB -0.368 29.378 29.700 0.077 0.000 0.749 395 E HN 0.307 nan 8.360 nan 0.000 0.453 396 R N 0.669 121.243 120.500 0.125 0.000 2.200 396 R HA -0.049 4.289 4.340 -0.005 0.000 0.234 396 R C 1.231 177.653 176.300 0.203 0.000 1.127 396 R CA 1.001 57.187 56.100 0.143 0.000 0.989 396 R CB -1.037 29.342 30.300 0.131 0.000 0.869 396 R HN 0.479 nan 8.270 nan 0.000 0.459 397 A N 0.478 123.435 122.820 0.228 0.000 2.640 397 A HA -0.156 4.161 4.320 -0.005 0.000 0.300 397 A C 0.371 178.162 177.584 0.345 0.000 1.499 397 A CA 0.645 52.873 52.037 0.318 0.000 0.759 397 A CB -2.091 17.195 19.000 0.477 0.000 1.048 397 A HN 0.062 nan 8.150 nan 0.000 0.450 398 V N 0.538 120.588 119.914 0.228 0.000 2.486 398 V HA -0.048 4.069 4.120 -0.005 0.000 0.290 398 V C 1.318 177.501 176.094 0.148 0.000 0.991 398 V CA 1.635 64.045 62.300 0.183 0.000 1.142 398 V CB -0.026 31.867 31.823 0.117 0.000 0.926 398 V HN 0.713 nan 8.190 nan 0.000 0.472 399 N N 2.515 121.304 118.700 0.148 0.000 2.317 399 N HA 0.232 4.969 4.740 -0.005 0.000 0.199 399 N C 0.599 176.078 175.510 -0.051 0.000 1.145 399 N CA 0.644 53.726 53.050 0.054 0.000 0.882 399 N CB 0.874 39.400 38.487 0.065 0.000 1.113 399 N HN 0.730 nan 8.380 nan 0.000 0.486 400 G N 0.241 109.027 108.800 -0.024 0.000 2.513 400 G HA2 0.612 4.569 3.960 -0.005 0.000 0.317 400 G HA3 0.612 4.569 3.960 -0.005 0.000 0.317 400 G C -1.797 173.004 174.900 -0.166 0.000 1.277 400 G CA -0.219 44.770 45.100 -0.186 0.000 0.955 400 G HN 0.039 nan 8.290 nan 0.000 0.484 401 L N 1.860 122.903 121.223 -0.299 0.000 2.482 401 L HA 0.688 5.025 4.340 -0.005 0.000 0.269 401 L C -1.804 174.920 176.870 -0.244 0.000 0.967 401 L CA -1.393 53.343 54.840 -0.174 0.000 0.851 401 L CB 1.153 43.170 42.059 -0.070 0.000 1.242 401 L HN 0.550 nan 8.230 nan 0.000 0.404 402 W N 5.145 126.350 121.300 -0.158 0.000 2.338 402 W HA 0.655 5.312 4.660 -0.005 0.000 0.307 402 W C -0.271 176.309 176.519 0.102 0.000 1.167 402 W CA -0.641 56.660 57.345 -0.074 0.000 1.208 402 W CB 1.526 30.874 29.460 -0.187 0.000 1.228 402 W HN 0.242 nan 8.180 nan 0.000 0.499 403 V N 6.581 126.711 119.914 0.360 0.000 2.304 403 V HA 0.463 4.580 4.120 -0.005 0.000 0.278 403 V C -0.552 175.789 176.094 0.412 0.000 1.018 403 V CA -0.644 61.832 62.300 0.293 0.000 0.814 403 V CB -0.427 31.479 31.823 0.139 0.000 1.021 403 V HN 0.380 nan 8.190 nan 0.000 0.440 404 F N 1.789 121.809 119.950 0.116 0.000 2.754 404 F HA 0.678 5.202 4.527 -0.005 0.000 0.320 404 F C -0.546 175.304 175.800 0.083 0.000 1.156 404 F CA -1.927 56.138 58.000 0.108 0.000 0.950 404 F CB 1.144 40.222 39.000 0.131 0.000 1.388 404 F HN 0.254 nan 8.300 nan 0.000 0.485 405 D N 1.881 122.305 120.400 0.039 0.000 2.470 405 D HA 0.089 4.726 4.640 -0.005 0.000 0.226 405 D C -0.004 176.168 176.300 -0.212 0.000 1.196 405 D CA -0.162 53.787 54.000 -0.086 0.000 0.979 405 D CB 0.154 40.979 40.800 0.041 0.000 1.059 405 D HN 0.611 nan 8.370 nan 0.000 0.515 406 R N 2.723 122.886 120.500 -0.561 0.000 2.507 406 R HA 0.191 4.528 4.340 -0.005 0.000 0.341 406 R C 0.899 177.134 176.300 -0.109 0.000 0.960 406 R CA 1.190 57.014 56.100 -0.460 0.000 1.032 406 R CB -0.726 29.285 30.300 -0.481 0.000 0.933 406 R HN 0.680 nan 8.270 nan 0.000 0.418 407 G N 2.969 111.783 108.800 0.025 0.000 2.254 407 G HA2 -0.286 3.672 3.960 -0.005 0.000 0.225 407 G HA3 -0.286 3.672 3.960 -0.005 0.000 0.225 407 G C 0.484 175.411 174.900 0.045 0.000 1.003 407 G CA 0.220 45.343 45.100 0.038 0.000 0.622 407 G HN 1.594 nan 8.290 nan 0.000 0.507 408 A N -0.229 122.618 122.820 0.046 0.000 2.945 408 A HA -0.091 4.226 4.320 -0.005 0.000 0.251 408 A C 1.336 178.937 177.584 0.027 0.000 1.355 408 A CA 2.252 54.319 52.037 0.051 0.000 0.905 408 A CB -2.108 16.930 19.000 0.063 0.000 1.104 408 A HN 1.994 nan 8.150 nan 0.000 0.733 409 D N -1.723 118.684 120.400 0.011 0.000 2.317 409 D HA 0.346 4.983 4.640 -0.005 0.000 0.211 409 D C 1.694 177.997 176.300 0.006 0.000 0.966 409 D CA 1.269 55.273 54.000 0.007 0.000 0.876 409 D CB -0.512 40.287 40.800 -0.001 0.000 0.927 409 D HN 1.882 nan 8.370 nan 0.000 0.519 410 G N -0.005 108.798 108.800 0.005 0.000 2.179 410 G HA2 -0.343 3.615 3.960 -0.005 0.000 0.260 410 G HA3 -0.343 3.615 3.960 -0.005 0.000 0.260 410 G C 0.220 175.119 174.900 -0.001 0.000 0.977 410 G CA 0.338 45.442 45.100 0.007 0.000 0.641 410 G HN 0.636 nan 8.290 nan 0.000 0.533 411 K N 0.721 121.115 120.400 -0.009 0.000 2.138 411 K HA 0.605 4.922 4.320 -0.005 0.000 0.263 411 K C -0.259 176.326 176.600 -0.026 0.000 0.965 411 K CA -0.376 55.904 56.287 -0.012 0.000 0.868 411 K CB 0.900 33.394 32.500 -0.010 0.000 1.083 411 K HN -0.003 nan 8.250 nan 0.000 0.443 412 S N 3.261 118.948 115.700 -0.021 0.000 3.158 412 S HA 0.021 4.488 4.470 -0.005 0.000 0.215 412 S C -0.770 173.814 174.600 -0.027 0.000 1.359 412 S CA -0.550 57.632 58.200 -0.030 0.000 0.974 412 S CB 0.047 63.237 63.200 -0.016 0.000 1.336 412 S HN 0.538 nan 8.310 nan 0.000 0.488 413 D N 2.906 123.284 120.400 -0.036 0.000 2.416 413 D HA 0.063 4.700 4.640 -0.005 0.000 0.240 413 D C 0.623 176.909 176.300 -0.024 0.000 1.250 413 D CA -0.084 53.901 54.000 -0.024 0.000 0.967 413 D CB 0.319 41.105 40.800 -0.023 0.000 1.059 413 D HN 0.426 nan 8.370 nan 0.000 0.512 414 L N 2.512 123.727 121.223 -0.013 0.000 2.627 414 L HA 0.029 4.366 4.340 -0.005 0.000 0.233 414 L C 1.051 177.922 176.870 0.002 0.000 1.144 414 L CA 0.237 55.072 54.840 -0.007 0.000 0.892 414 L CB 0.228 42.286 42.059 -0.002 0.000 1.039 414 L HN 0.216 nan 8.230 nan 0.000 0.442 415 D N -0.633 119.770 120.400 0.004 0.000 2.454 415 D HA 0.027 4.664 4.640 -0.005 0.000 0.219 415 D C 0.961 177.270 176.300 0.014 0.000 1.081 415 D CA 0.125 54.132 54.000 0.011 0.000 0.867 415 D CB 0.539 41.346 40.800 0.011 0.000 1.054 415 D HN 0.089 nan 8.370 nan 0.000 0.500 416 R N 2.821 123.327 120.500 0.009 0.000 2.419 416 R HA 0.077 4.414 4.340 -0.005 0.000 0.305 416 R C -0.007 176.307 176.300 0.023 0.000 1.242 416 R CA -0.238 55.870 56.100 0.014 0.000 1.105 416 R CB 0.120 30.424 30.300 0.006 0.000 1.116 416 R HN 0.078 nan 8.270 nan 0.000 0.523 417 E N 2.178 122.400 120.200 0.038 0.000 2.502 417 E HA -0.021 4.326 4.350 -0.005 0.000 0.261 417 E C -0.682 175.966 176.600 0.079 0.000 0.974 417 E CA -0.417 56.019 56.400 0.060 0.000 0.936 417 E CB 0.814 30.556 29.700 0.071 0.000 0.926 417 E HN 0.165 nan 8.360 nan 0.000 0.459 418 V N 5.363 125.347 119.914 0.118 0.000 2.421 418 V HA -0.070 4.047 4.120 -0.005 0.000 0.271 418 V C 1.445 177.666 176.094 0.211 0.000 1.031 418 V CA -0.150 62.257 62.300 0.179 0.000 1.032 418 V CB 0.512 32.513 31.823 0.296 0.000 1.009 418 V HN 0.735 nan 8.190 nan 0.000 0.477 419 V N 4.886 124.874 119.914 0.125 0.000 2.515 419 V HA -0.217 3.900 4.120 -0.005 0.000 0.250 419 V C 2.335 178.453 176.094 0.041 0.000 1.058 419 V CA 1.874 64.223 62.300 0.082 0.000 1.064 419 V CB -1.187 30.662 31.823 0.043 0.000 0.675 419 V HN 0.990 nan 8.190 nan 0.000 0.461 420 R N -0.496 119.984 120.500 -0.034 0.000 2.377 420 R HA -0.106 4.232 4.340 -0.005 0.000 0.207 420 R C 1.365 177.420 176.300 -0.410 0.000 1.075 420 R CA 1.542 57.499 56.100 -0.240 0.000 1.035 420 R CB -0.618 29.466 30.300 -0.359 0.000 0.857 420 R HN 0.569 nan 8.270 nan 0.000 0.475 421 Y N -0.347 119.980 120.300 0.045 0.000 2.481 421 Y HA 0.232 4.779 4.550 -0.005 0.000 0.247 421 Y C 2.242 178.184 175.900 0.070 0.000 1.151 421 Y CA -0.195 57.941 58.100 0.060 0.000 1.238 421 Y CB 0.721 39.239 38.460 0.097 0.000 1.179 421 Y HN 0.037 nan 8.280 nan 0.000 0.524 422 S N 0.913 116.709 115.700 0.161 0.000 2.389 422 S HA -0.267 4.200 4.470 -0.005 0.000 0.229 422 S C 2.049 176.713 174.600 0.108 0.000 1.048 422 S CA 2.217 60.489 58.200 0.120 0.000 1.117 422 S CB -0.431 62.813 63.200 0.073 0.000 1.020 422 S HN 0.437 nan 8.310 nan 0.000 0.430 423 I N 1.909 122.527 120.570 0.079 0.000 2.315 423 I HA 0.005 4.172 4.170 -0.005 0.000 0.248 423 I C 0.434 176.607 176.117 0.093 0.000 1.117 423 I CA 0.709 62.052 61.300 0.072 0.000 1.404 423 I CB -0.447 37.579 38.000 0.043 0.000 1.071 423 I HN 0.287 nan 8.210 nan 0.000 0.419 424 M N 3.182 122.857 119.600 0.125 0.000 2.255 424 M HA 0.040 4.517 4.480 -0.005 0.000 0.356 424 M C -2.086 174.273 176.300 0.098 0.000 1.338 424 M CA -1.599 53.796 55.300 0.157 0.000 0.962 424 M CB -1.192 31.577 32.600 0.281 0.000 1.877 424 M HN 0.037 nan 8.290 nan 0.000 0.463 425 P HA 0.291 nan 4.420 nan 0.000 0.292 425 P C -0.472 176.646 177.300 -0.304 0.000 1.287 425 P CA -0.214 62.654 63.100 -0.387 0.000 0.800 425 P CB 0.851 32.091 31.700 -0.767 0.000 0.945 426 F N -1.643 118.372 119.950 0.108 0.000 2.656 426 F HA -0.239 4.285 4.527 -0.005 0.000 0.381 426 F C 0.571 176.453 175.800 0.136 0.000 0.603 426 F CA 0.698 58.772 58.000 0.122 0.000 1.335 426 F CB -2.243 36.823 39.000 0.110 0.000 1.836 426 F HN 0.275 nan 8.300 nan 0.000 0.290 427 M N -0.960 118.808 119.600 0.280 0.000 2.821 427 M HA 0.698 5.175 4.480 -0.005 0.000 0.304 427 M C 0.238 176.645 176.300 0.179 0.000 1.233 427 M CA -0.553 54.889 55.300 0.236 0.000 0.851 427 M CB 2.356 35.158 32.600 0.337 0.000 1.723 427 M HN 0.049 nan 8.290 nan 0.000 0.493 428 S N -0.531 115.222 115.700 0.089 0.000 2.633 428 S HA 0.818 5.285 4.470 -0.005 0.000 0.271 428 S C -2.077 172.487 174.600 -0.059 0.000 1.112 428 S CA -0.303 57.931 58.200 0.056 0.000 0.828 428 S CB 1.176 64.430 63.200 0.090 0.000 1.086 428 S HN 0.955 nan 8.310 nan 0.000 0.461 429 A N 1.096 123.901 122.820 -0.024 0.000 2.507 429 A HA 1.074 5.391 4.320 -0.005 0.000 0.284 429 A C -0.803 176.831 177.584 0.084 0.000 1.281 429 A CA -0.295 51.767 52.037 0.041 0.000 0.744 429 A CB 1.002 20.052 19.000 0.084 0.000 1.332 429 A HN 2.161 nan 8.150 nan 0.000 0.454 430 A N 0.039 122.909 122.820 0.082 0.000 2.532 430 A HA 0.559 4.876 4.320 -0.005 0.000 0.296 430 A C -1.841 175.682 177.584 -0.102 0.000 1.058 430 A CA -0.410 51.629 52.037 0.003 0.000 0.729 430 A CB 1.150 20.162 19.000 0.020 0.000 1.285 430 A HN 0.730 nan 8.150 nan 0.000 0.396 431 D N 1.674 121.982 120.400 -0.154 0.000 2.359 431 D HA 0.449 5.086 4.640 -0.005 0.000 0.250 431 D C -0.858 175.367 176.300 -0.125 0.000 1.264 431 D CA 0.685 54.544 54.000 -0.235 0.000 0.911 431 D CB 0.211 40.902 40.800 -0.180 0.000 1.056 431 D HN 0.420 nan 8.370 nan 0.000 0.499 432 L N 3.809 124.970 121.223 -0.105 0.000 2.409 432 L HA 0.497 4.834 4.340 -0.005 0.000 0.262 432 L C -1.279 175.587 176.870 -0.007 0.000 0.992 432 L CA -0.863 53.960 54.840 -0.029 0.000 0.817 432 L CB 2.345 44.409 42.059 0.009 0.000 1.350 432 L HN 0.071 nan 8.230 nan 0.000 0.411 433 V N 4.181 124.100 119.914 0.008 0.000 2.394 433 V HA 0.544 4.661 4.120 -0.005 0.000 0.282 433 V C -0.571 175.545 176.094 0.037 0.000 1.031 433 V CA -0.668 61.646 62.300 0.023 0.000 0.881 433 V CB 1.481 33.313 31.823 0.016 0.000 0.982 433 V HN 0.462 nan 8.190 nan 0.000 0.451 434 V N 7.192 127.138 119.914 0.053 0.000 2.349 434 V HA 0.336 4.453 4.120 -0.005 0.000 0.284 434 V C -2.433 173.689 176.094 0.046 0.000 1.014 434 V CA -1.969 60.362 62.300 0.051 0.000 0.826 434 V CB 1.801 33.664 31.823 0.067 0.000 1.009 434 V HN 0.735 nan 8.190 nan 0.000 0.431 435 P HA 0.044 nan 4.420 nan 0.000 0.261 435 P C 0.320 177.627 177.300 0.012 0.000 1.183 435 P CA 0.188 63.300 63.100 0.019 0.000 0.761 435 P CB 0.684 32.388 31.700 0.006 0.000 0.785 436 A N 2.933 125.766 122.820 0.021 0.000 2.543 436 A HA 0.081 4.398 4.320 -0.005 0.000 0.258 436 A C 0.544 178.113 177.584 -0.025 0.000 1.391 436 A CA 0.442 52.487 52.037 0.014 0.000 1.066 436 A CB -0.987 18.045 19.000 0.053 0.000 0.972 436 A HN 0.497 nan 8.150 nan 0.000 0.560 437 E N -1.071 119.105 120.200 -0.040 0.000 2.210 437 E HA 0.525 4.872 4.350 -0.005 0.000 0.266 437 E C 1.008 177.558 176.600 -0.082 0.000 0.883 437 E CA 0.475 56.841 56.400 -0.057 0.000 0.761 437 E CB 1.134 30.812 29.700 -0.036 0.000 1.156 437 E HN 0.627 nan 8.360 nan 0.000 0.412 438 G N 3.351 112.084 108.800 -0.113 0.000 2.889 438 G HA2 -0.317 3.640 3.960 -0.005 0.000 0.308 438 G HA3 -0.317 3.640 3.960 -0.005 0.000 0.308 438 G C 0.192 174.991 174.900 -0.168 0.000 1.248 438 G CA 0.668 45.692 45.100 -0.127 0.000 0.982 438 G HN 1.262 nan 8.290 nan 0.000 0.571 439 T N -1.662 112.814 114.554 -0.130 0.000 2.816 439 T HA 0.714 5.061 4.350 -0.005 0.000 0.299 439 T C -0.498 174.149 174.700 -0.088 0.000 1.230 439 T CA -0.225 61.790 62.100 -0.141 0.000 1.007 439 T CB 2.091 70.883 68.868 -0.126 0.000 1.289 439 T HN 1.196 nan 8.240 nan 0.000 0.508 440 I N 0.604 121.126 120.570 -0.079 0.000 2.603 440 I HA 0.653 4.820 4.170 -0.005 0.000 0.300 440 I C -0.251 175.860 176.117 -0.009 0.000 1.017 440 I CA -1.051 60.233 61.300 -0.028 0.000 1.098 440 I CB 2.350 40.346 38.000 -0.007 0.000 1.279 440 I HN 0.577 nan 8.210 nan 0.000 0.437 441 S N 4.826 120.541 115.700 0.026 0.000 2.733 441 S HA 0.554 5.021 4.470 -0.005 0.000 0.307 441 S C -0.558 174.110 174.600 0.112 0.000 1.127 441 S CA -0.387 57.847 58.200 0.056 0.000 1.097 441 S CB 0.581 63.799 63.200 0.031 0.000 1.003 441 S HN 0.307 nan 8.310 nan 0.000 0.477 442 I N 3.417 124.088 120.570 0.167 0.000 2.325 442 I HA 0.594 4.761 4.170 -0.005 0.000 0.291 442 I C 0.277 176.568 176.117 0.290 0.000 1.019 442 I CA 0.047 61.498 61.300 0.252 0.000 1.302 442 I CB 1.187 39.369 38.000 0.303 0.000 1.401 442 I HN 0.619 nan 8.210 nan 0.000 0.485 443 A N 5.960 128.928 122.820 0.248 0.000 2.381 443 A HA 0.777 5.094 4.320 -0.005 0.000 0.299 443 A C -1.233 176.429 177.584 0.129 0.000 1.049 443 A CA -0.679 51.461 52.037 0.171 0.000 0.715 443 A CB 1.734 20.812 19.000 0.130 0.000 1.222 443 A HN 0.537 nan 8.150 nan 0.000 0.428 444 V N 2.623 122.508 119.914 -0.048 0.000 2.487 444 V HA 0.705 4.822 4.120 -0.005 0.000 0.298 444 V C -1.071 174.934 176.094 -0.149 0.000 1.028 444 V CA -0.707 61.473 62.300 -0.199 0.000 0.860 444 V CB 1.608 33.018 31.823 -0.688 0.000 0.991 444 V HN 0.744 nan 8.190 nan 0.000 0.427 445 K N 4.476 124.835 120.400 -0.068 0.000 2.300 445 K HA 0.423 4.740 4.320 -0.005 0.000 0.264 445 K C 0.098 176.645 176.600 -0.089 0.000 1.083 445 K CA 0.228 56.486 56.287 -0.048 0.000 0.958 445 K CB 1.143 33.665 32.500 0.036 0.000 1.318 445 K HN 0.790 nan 8.250 nan 0.000 0.448 446 S N 2.185 117.810 115.700 -0.125 0.000 2.552 446 S HA -0.034 4.434 4.470 -0.005 0.000 0.289 446 S C 1.281 175.834 174.600 -0.078 0.000 1.304 446 S CA -0.278 57.849 58.200 -0.121 0.000 1.063 446 S CB 0.440 63.559 63.200 -0.136 0.000 0.848 446 S HN 0.700 nan 8.310 nan 0.000 0.499 447 R N 2.338 122.796 120.500 -0.070 0.000 2.341 447 R HA -0.045 4.292 4.340 -0.005 0.000 0.213 447 R C 0.776 177.044 176.300 -0.053 0.000 1.082 447 R CA 1.486 57.553 56.100 -0.055 0.000 1.017 447 R CB -1.073 29.191 30.300 -0.060 0.000 0.860 447 R HN 0.660 nan 8.270 nan 0.000 0.473 448 T N -2.180 112.339 114.554 -0.058 0.000 3.269 448 T HA 0.428 4.775 4.350 -0.005 0.000 0.269 448 T C 0.488 175.159 174.700 -0.049 0.000 0.993 448 T CA -0.168 61.901 62.100 -0.052 0.000 0.909 448 T CB 0.732 69.565 68.868 -0.058 0.000 1.115 448 T HN 0.501 nan 8.240 nan 0.000 0.543 449 G N -0.291 108.482 108.800 -0.046 0.000 2.981 449 G HA2 0.422 4.379 3.960 -0.005 0.000 0.686 449 G HA3 0.422 4.379 3.960 -0.005 0.000 0.686 449 G C 0.134 175.000 174.900 -0.056 0.000 1.068 449 G CA -0.480 44.595 45.100 -0.042 0.000 0.806 449 G HN 2.008 nan 8.290 nan 0.000 0.568 450 G N 1.152 109.918 108.800 -0.056 0.000 2.906 450 G HA2 0.508 4.466 3.960 -0.005 0.000 0.686 450 G HA3 0.508 4.466 3.960 -0.005 0.000 0.686 450 G C -0.434 174.413 174.900 -0.089 0.000 1.170 450 G CA 0.292 45.349 45.100 -0.071 0.000 0.775 450 G HN 1.658 nan 8.290 nan 0.000 0.630 451 E N 0.409 120.556 120.200 -0.088 0.000 2.232 451 E HA 0.784 5.131 4.350 -0.005 0.000 0.264 451 E C -0.078 176.444 176.600 -0.130 0.000 0.973 451 E CA -1.071 55.270 56.400 -0.099 0.000 0.849 451 E CB 2.669 32.327 29.700 -0.069 0.000 1.198 451 E HN 0.643 nan 8.360 nan 0.000 0.407 452 E N 0.687 120.796 120.200 -0.152 0.000 2.343 452 E HA 0.411 4.758 4.350 -0.005 0.000 0.278 452 E C -1.832 174.680 176.600 -0.148 0.000 0.910 452 E CA -0.620 55.673 56.400 -0.179 0.000 0.757 452 E CB 1.846 31.451 29.700 -0.158 0.000 1.218 452 E HN 0.548 nan 8.360 nan 0.000 0.435 453 S N 2.654 118.191 115.700 -0.270 0.000 2.533 453 S HA 0.736 5.203 4.470 -0.005 0.000 0.271 453 S C -1.481 172.880 174.600 -0.399 0.000 1.143 453 S CA -0.766 57.342 58.200 -0.152 0.000 0.891 453 S CB 0.671 63.822 63.200 -0.081 0.000 1.105 453 S HN 0.313 nan 8.310 nan 0.000 0.468 454 F N 0.461 120.441 119.950 0.049 0.000 2.588 454 F HA 0.749 5.273 4.527 -0.005 0.000 0.314 454 F C 0.143 175.925 175.800 -0.029 0.000 1.069 454 F CA -0.551 57.455 58.000 0.011 0.000 0.931 454 F CB 2.781 41.790 39.000 0.015 0.000 1.260 454 F HN 0.630 nan 8.300 nan 0.000 0.465 455 T N 3.755 118.375 114.554 0.111 0.000 2.949 455 T HA 0.690 5.037 4.350 -0.005 0.000 0.300 455 T C -0.708 173.949 174.700 -0.073 0.000 0.988 455 T CA -0.471 61.633 62.100 0.008 0.000 0.993 455 T CB 0.763 69.619 68.868 -0.019 0.000 0.984 455 T HN 0.543 nan 8.240 nan 0.000 0.442 456 I N 0.283 120.762 120.570 -0.151 0.000 3.002 456 I HA 0.767 4.934 4.170 -0.005 0.000 0.310 456 I C -3.018 172.946 176.117 -0.255 0.000 1.087 456 I CA -3.641 57.486 61.300 -0.289 0.000 1.017 456 I CB 1.935 39.573 38.000 -0.603 0.000 1.226 456 I HN 0.215 nan 8.210 nan 0.000 0.443 457 P HA 0.092 nan 4.420 nan 0.000 0.266 457 P C -0.713 176.187 177.300 -0.666 0.000 1.195 457 P CA -0.123 62.593 63.100 -0.641 0.000 0.768 457 P CB 0.557 31.538 31.700 -1.199 0.000 0.838 458 A N 3.740 126.271 122.820 -0.483 0.000 2.650 458 A HA 0.310 4.628 4.320 -0.005 0.000 0.320 458 A C -0.610 176.826 177.584 -0.247 0.000 1.466 458 A CA -0.597 51.290 52.037 -0.251 0.000 1.099 458 A CB -0.882 18.042 19.000 -0.127 0.000 1.136 458 A HN 0.450 nan 8.150 nan 0.000 0.532 459 W N 1.577 122.842 121.300 -0.059 0.000 2.161 459 W HA 0.402 5.059 4.660 -0.005 0.000 0.344 459 W C 0.513 177.112 176.519 0.134 0.000 1.262 459 W CA -0.260 57.072 57.345 -0.022 0.000 1.270 459 W CB 0.437 29.782 29.460 -0.191 0.000 1.126 459 W HN 0.554 nan 8.180 nan 0.000 0.598 460 S N 1.357 117.372 115.700 0.526 0.000 2.505 460 S HA 0.333 4.800 4.470 -0.005 0.000 0.276 460 S C 1.003 175.754 174.600 0.253 0.000 1.274 460 S CA -0.311 58.077 58.200 0.314 0.000 1.053 460 S CB 1.296 64.642 63.200 0.243 0.000 0.919 460 S HN 0.647 nan 8.310 nan 0.000 0.490 461 A N 2.703 125.627 122.820 0.174 0.000 2.125 461 A HA -0.157 4.160 4.320 -0.005 0.000 0.219 461 A C 1.934 179.552 177.584 0.057 0.000 1.156 461 A CA 1.423 53.538 52.037 0.129 0.000 0.671 461 A CB -0.458 18.622 19.000 0.134 0.000 0.794 461 A HN 0.909 nan 8.150 nan 0.000 0.459 462 D N -0.870 119.549 120.400 0.033 0.000 2.149 462 D HA -0.137 4.501 4.640 -0.005 0.000 0.201 462 D C 1.701 177.942 176.300 -0.097 0.000 0.972 462 D CA 0.964 54.953 54.000 -0.018 0.000 0.835 462 D CB -0.302 40.494 40.800 -0.006 0.000 0.966 462 D HN 0.468 nan 8.370 nan 0.000 0.476 463 R N -0.800 119.575 120.500 -0.209 0.000 2.509 463 R HA 0.144 4.481 4.340 -0.005 0.000 0.297 463 R C -0.113 175.806 176.300 -0.635 0.000 0.951 463 R CA -0.220 55.623 56.100 -0.428 0.000 1.103 463 R CB 0.812 30.791 30.300 -0.535 0.000 1.283 463 R HN 0.246 nan 8.270 nan 0.000 0.534 464 H N -1.336 117.732 119.070 -0.002 0.000 2.851 464 H HA 0.326 4.879 4.556 -0.005 0.000 0.372 464 H C -1.043 174.243 175.328 -0.071 0.000 1.158 464 H CA -0.544 55.478 56.048 -0.043 0.000 1.159 464 H CB 2.324 32.174 29.762 0.148 0.000 1.757 464 H HN -0.170 nan 8.280 nan 0.000 0.546 465 S N 1.596 117.255 115.700 -0.070 0.000 2.513 465 S HA 0.644 5.112 4.470 -0.005 0.000 0.299 465 S C -0.610 173.995 174.600 0.008 0.000 1.087 465 S CA -0.644 57.533 58.200 -0.038 0.000 1.012 465 S CB 0.616 63.736 63.200 -0.135 0.000 1.044 465 S HN 0.454 nan 8.310 nan 0.000 0.485 466 I N 4.202 124.810 120.570 0.063 0.000 2.436 466 I HA 0.451 4.619 4.170 -0.005 0.000 0.289 466 I C -1.346 174.739 176.117 -0.053 0.000 1.010 466 I CA -0.695 60.652 61.300 0.078 0.000 1.098 466 I CB 1.723 39.853 38.000 0.217 0.000 1.266 466 I HN 0.466 nan 8.210 nan 0.000 0.434 467 I N 7.446 127.935 120.570 -0.135 0.000 2.382 467 I HA 0.325 4.492 4.170 -0.005 0.000 0.285 467 I C -0.269 175.772 176.117 -0.125 0.000 1.007 467 I CA -0.518 60.641 61.300 -0.234 0.000 1.142 467 I CB 1.540 39.313 38.000 -0.378 0.000 1.289 467 I HN 0.123 nan 8.210 nan 0.000 0.453 468 V N 6.140 125.891 119.914 -0.272 0.000 2.398 468 V HA 0.397 4.515 4.120 -0.005 0.000 0.286 468 V C -0.082 175.628 176.094 -0.641 0.000 1.026 468 V CA -0.483 61.560 62.300 -0.428 0.000 0.868 468 V CB 1.636 33.115 31.823 -0.572 0.000 0.982 468 V HN 0.727 nan 8.190 nan 0.000 0.443 469 Q N 4.149 123.641 119.800 -0.513 0.000 2.348 469 Q HA 0.468 4.805 4.340 -0.005 0.000 0.265 469 Q C -1.174 174.642 176.000 -0.307 0.000 0.998 469 Q CA -0.626 54.893 55.803 -0.473 0.000 0.831 469 Q CB 0.968 29.514 28.738 -0.320 0.000 1.251 469 Q HN 0.585 nan 8.270 nan 0.000 0.456 470 F N 0.685 120.513 119.950 -0.204 0.000 2.444 470 F HA 0.179 4.703 4.527 -0.005 0.000 0.331 470 F C 0.858 176.583 175.800 -0.125 0.000 1.167 470 F CA -0.408 57.540 58.000 -0.086 0.000 1.262 470 F CB 0.856 39.804 39.000 -0.086 0.000 1.196 470 F HN 0.341 nan 8.300 nan 0.000 0.583 471 S N 1.531 117.269 115.700 0.064 0.000 2.513 471 S HA 0.110 4.577 4.470 -0.005 0.000 0.276 471 S C 0.516 174.973 174.600 -0.238 0.000 1.254 471 S CA -0.775 57.297 58.200 -0.214 0.000 1.053 471 S CB 0.836 63.662 63.200 -0.624 0.000 0.958 471 S HN 0.456 nan 8.310 nan 0.000 0.491 472 D N 1.086 121.431 120.400 -0.092 0.000 2.219 472 D HA -0.069 4.568 4.640 -0.005 0.000 0.205 472 D C 0.392 176.655 176.300 -0.062 0.000 0.970 472 D CA 1.154 55.146 54.000 -0.014 0.000 0.851 472 D CB -0.244 40.608 40.800 0.086 0.000 0.943 472 D HN 0.742 nan 8.370 nan 0.000 0.488 473 Y N -0.096 120.173 120.300 -0.051 0.000 2.331 473 Y HA 0.671 5.218 4.550 -0.004 0.000 0.338 473 Y C -0.461 175.407 175.900 -0.054 0.000 0.976 473 Y CA -1.458 56.602 58.100 -0.067 0.000 1.137 473 Y CB 0.895 39.302 38.460 -0.088 0.000 1.172 473 Y HN -0.279 nan 8.280 nan 0.000 0.478 474 I N 5.732 126.226 120.570 -0.127 0.000 2.548 474 I HA 0.287 4.454 4.170 -0.005 0.000 0.287 474 I C -0.514 175.572 176.117 -0.053 0.000 1.103 474 I CA -1.343 59.874 61.300 -0.138 0.000 1.049 474 I CB 2.312 40.195 38.000 -0.194 0.000 1.232 474 I HN 0.751 nan 8.210 nan 0.000 0.429 475 V N 2.412 122.313 119.914 -0.022 0.000 2.881 475 V HA 0.503 4.620 4.120 -0.005 0.000 0.303 475 V C -0.505 175.573 176.094 -0.027 0.000 1.070 475 V CA 0.170 62.464 62.300 -0.009 0.000 1.074 475 V CB 1.526 33.356 31.823 0.012 0.000 1.012 475 V HN 0.767 nan 8.190 nan 0.000 0.482 476 D N 1.782 122.170 120.400 -0.020 0.000 2.429 476 D HA 0.289 4.926 4.640 -0.005 0.000 0.255 476 D C 0.689 176.981 176.300 -0.015 0.000 1.257 476 D CA -0.462 53.524 54.000 -0.022 0.000 0.890 476 D CB 1.056 41.842 40.800 -0.024 0.000 1.267 476 D HN 0.777 nan 8.370 nan 0.000 0.521 477 K N 1.127 121.519 120.400 -0.013 0.000 2.616 477 K HA 0.027 4.344 4.320 -0.005 0.000 0.192 477 K C 0.760 177.354 176.600 -0.010 0.000 1.031 477 K CA 0.583 56.864 56.287 -0.009 0.000 1.004 477 K CB 0.580 33.075 32.500 -0.008 0.000 0.810 477 K HN 0.244 nan 8.250 nan 0.000 0.497 478 L N -0.867 120.349 121.223 -0.011 0.000 2.902 478 L HA 0.274 4.611 4.340 -0.005 0.000 0.254 478 L C 0.666 177.531 176.870 -0.008 0.000 1.115 478 L CA -0.020 54.815 54.840 -0.010 0.000 0.947 478 L CB 0.506 42.558 42.059 -0.012 0.000 1.369 478 L HN 0.119 nan 8.230 nan 0.000 0.538 479 A N 0.000 122.814 122.820 -0.010 0.000 2.254 479 A HA 0.000 4.317 4.320 -0.005 0.000 0.244 479 A CA 0.000 52.032 52.037 -0.008 0.000 0.836 479 A CB 0.000 18.994 19.000 -0.009 0.000 0.831 479 A HN 0.000 nan 8.150 nan 0.000 0.486