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 3dsz_1_A DATA FIRST_RESID 7 DATA SEQUENCE LIPAPPLSKV PLQQNFQDNQ FHGKWYQVGR AGNAALREDK DPQKMTAQIY DATA SEQUENCE ELKEDKSYNV TAVRFRKKKc DYLTMTFVPG SQPGEFTLGN IKSYPGLTSY DATA SEQUENCE LVRVVSTNYN QHAMVFFKKV SQNREYFSIT LLGRTKELAS ELKENFIRFS DATA SEQUENCE KSLGLPENHI VFPVPIDQcI DG 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 7 L HA 0.000 nan 4.340 nan 0.000 0.249 7 L C 0.000 176.900 176.870 0.049 0.000 1.165 7 L CA 0.000 54.865 54.840 0.041 0.000 0.813 7 L CB 0.000 42.029 42.059 -0.051 0.000 0.961 8 I N 3.133 123.752 120.570 0.083 0.000 2.437 8 I HA 0.400 4.570 4.170 -0.000 0.000 0.298 8 I C -2.068 174.166 176.117 0.195 0.000 0.984 8 I CA -1.944 59.417 61.300 0.102 0.000 1.214 8 I CB 2.183 40.231 38.000 0.080 0.000 1.365 8 I HN 0.281 nan 8.210 nan 0.000 0.469 9 P HA 0.021 nan 4.420 nan 0.000 0.265 9 P C -0.676 176.641 177.300 0.029 0.000 1.193 9 P CA -0.146 62.996 63.100 0.070 0.000 0.765 9 P CB 0.465 32.164 31.700 -0.002 0.000 0.823 10 A N 5.981 128.769 122.820 -0.053 0.000 2.498 10 A HA 0.332 4.652 4.320 -0.000 0.000 0.239 10 A C -1.769 175.565 177.584 -0.416 0.000 1.068 10 A CA -0.748 51.048 52.037 -0.400 0.000 0.766 10 A CB -0.939 17.991 19.000 -0.116 0.000 1.003 10 A HN 0.430 nan 8.150 nan 0.000 0.497 11 P HA 0.344 nan 4.420 nan 0.000 0.281 11 P C -2.770 174.365 177.300 -0.276 0.000 1.249 11 P CA -1.505 61.365 63.100 -0.383 0.000 0.810 11 P CB 0.265 31.697 31.700 -0.448 0.000 1.008 12 P HA 0.125 nan 4.420 nan 0.000 0.268 12 P C 1.290 178.460 177.300 -0.216 0.000 1.205 12 P CA -0.050 62.950 63.100 -0.167 0.000 0.771 12 P CB 0.779 32.402 31.700 -0.128 0.000 0.858 13 L N 1.720 122.825 121.223 -0.197 0.000 2.349 13 L HA -0.199 4.141 4.340 -0.000 0.000 0.220 13 L C 2.316 179.060 176.870 -0.211 0.000 1.130 13 L CA 1.788 56.480 54.840 -0.246 0.000 0.791 13 L CB -0.933 41.023 42.059 -0.172 0.000 0.918 13 L HN 0.458 nan 8.230 nan 0.000 0.444 14 S N -0.853 114.754 115.700 -0.155 0.000 2.507 14 S HA -0.112 4.358 4.470 -0.000 0.000 0.235 14 S C 1.682 176.211 174.600 -0.118 0.000 0.988 14 S CA 0.530 58.659 58.200 -0.118 0.000 0.944 14 S CB -0.146 63.000 63.200 -0.091 0.000 0.762 14 S HN 0.460 nan 8.310 nan 0.000 0.526 15 K N 0.815 121.121 120.400 -0.157 0.000 2.393 15 K HA 0.225 4.545 4.320 -0.000 0.000 0.193 15 K C -0.534 175.994 176.600 -0.120 0.000 1.026 15 K CA 0.120 56.325 56.287 -0.136 0.000 1.064 15 K CB 0.619 33.011 32.500 -0.180 0.000 0.833 15 K HN 0.259 nan 8.250 nan 0.000 0.521 16 V N 4.009 123.799 119.914 -0.207 0.000 2.259 16 V HA 0.190 4.310 4.120 -0.000 0.000 0.267 16 V C -2.378 173.632 176.094 -0.141 0.000 1.051 16 V CA -2.097 60.079 62.300 -0.207 0.000 0.830 16 V CB 0.387 31.805 31.823 -0.675 0.000 1.080 16 V HN 0.010 nan 8.190 nan 0.000 0.467 17 P HA 0.175 nan 4.420 nan 0.000 0.270 17 P C -0.695 176.528 177.300 -0.128 0.000 1.227 17 P CA -0.262 62.781 63.100 -0.094 0.000 0.788 17 P CB 0.673 32.313 31.700 -0.100 0.000 0.926 18 L N 1.086 122.241 121.223 -0.113 0.000 2.356 18 L HA 0.399 4.739 4.340 -0.000 0.000 0.277 18 L C -0.447 176.372 176.870 -0.086 0.000 0.996 18 L CA -0.964 53.802 54.840 -0.124 0.000 0.822 18 L CB 1.730 43.718 42.059 -0.119 0.000 1.256 18 L HN 0.144 nan 8.230 nan 0.000 0.413 19 Q N 3.405 123.153 119.800 -0.086 0.000 2.264 19 Q HA 0.005 4.345 4.340 -0.000 0.000 0.296 19 Q C -0.343 175.694 176.000 0.062 0.000 1.103 19 Q CA 0.830 56.629 55.803 -0.007 0.000 0.967 19 Q CB 0.346 29.107 28.738 0.039 0.000 1.090 19 Q HN 0.697 nan 8.270 nan 0.000 0.379 20 Q N 4.329 124.161 119.800 0.054 0.000 2.330 20 Q HA -0.044 4.296 4.340 -0.000 0.000 0.279 20 Q C -0.487 175.587 176.000 0.124 0.000 1.024 20 Q CA 0.200 56.043 55.803 0.067 0.000 0.900 20 Q CB 0.422 29.186 28.738 0.043 0.000 1.221 20 Q HN 0.847 nan 8.270 nan 0.000 0.396 21 N N 2.743 121.514 118.700 0.118 0.000 2.725 21 N HA -0.266 4.474 4.740 -0.000 0.000 0.251 21 N C -0.881 174.753 175.510 0.206 0.000 1.031 21 N CA 0.916 54.044 53.050 0.130 0.000 0.720 21 N CB -1.597 36.947 38.487 0.096 0.000 0.930 21 N HN 0.583 nan 8.380 nan 0.000 0.543 22 F N 1.333 121.346 119.950 0.104 0.000 2.602 22 F HA -0.040 4.487 4.527 -0.000 0.000 0.385 22 F C 0.798 176.713 175.800 0.192 0.000 1.063 22 F CA 0.288 58.396 58.000 0.179 0.000 1.233 22 F CB 0.555 39.608 39.000 0.087 0.000 1.067 22 F HN 0.023 nan 8.300 nan 0.000 0.564 23 Q N 6.278 125.780 119.800 -0.497 0.000 2.466 23 Q HA 0.075 4.415 4.340 -0.000 0.000 0.242 23 Q C 0.720 176.294 176.000 -0.710 0.000 1.046 23 Q CA -0.344 55.149 55.803 -0.517 0.000 0.841 23 Q CB 1.064 29.479 28.738 -0.539 0.000 1.193 23 Q HN 0.812 nan 8.270 nan 0.000 0.508 24 D N 1.948 122.077 120.400 -0.452 0.000 2.182 24 D HA -0.211 4.429 4.640 -0.000 0.000 0.201 24 D C 0.845 177.257 176.300 0.186 0.000 0.986 24 D CA 1.289 55.297 54.000 0.013 0.000 0.847 24 D CB -0.052 40.912 40.800 0.273 0.000 0.942 24 D HN 0.406 nan 8.370 nan 0.000 0.467 25 N N -0.042 118.657 118.700 -0.003 0.000 2.461 25 N HA -0.092 4.648 4.740 -0.000 0.000 0.188 25 N C 1.190 176.730 175.510 0.050 0.000 1.134 25 N CA 0.396 53.420 53.050 -0.045 0.000 0.878 25 N CB -0.146 38.256 38.487 -0.143 0.000 0.972 25 N HN 0.387 nan 8.380 nan 0.000 0.456 26 Q N -1.295 118.527 119.800 0.036 0.000 2.350 26 Q HA 0.239 4.579 4.340 -0.000 0.000 0.225 26 Q C 0.526 176.753 176.000 0.378 0.000 0.878 26 Q CA -0.112 55.699 55.803 0.015 0.000 0.935 26 Q CB 0.166 28.526 28.738 -0.631 0.000 1.099 26 Q HN 0.336 nan 8.270 nan 0.000 0.527 27 F N 1.895 122.081 119.950 0.393 0.000 2.664 27 F HA -0.023 4.504 4.527 -0.000 0.000 0.296 27 F C 1.311 177.434 175.800 0.538 0.000 1.125 27 F CA -0.193 58.164 58.000 0.596 0.000 1.444 27 F CB 0.332 39.692 39.000 0.600 0.000 1.114 27 F HN 0.112 nan 8.300 nan 0.000 0.576 28 H N 0.121 119.452 119.070 0.436 0.000 2.801 28 H HA 0.439 4.994 4.556 -0.000 0.000 0.377 28 H C 0.755 176.141 175.328 0.098 0.000 1.304 28 H CA 0.478 56.749 56.048 0.371 0.000 1.451 28 H CB -0.116 29.868 29.762 0.369 0.000 1.474 28 H HN 0.352 nan 8.280 nan 0.000 0.620 29 G N 0.390 109.154 108.800 -0.060 0.000 2.548 29 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.208 29 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.208 29 G C -0.786 173.982 174.900 -0.220 0.000 1.308 29 G CA -0.114 44.823 45.100 -0.272 0.000 0.924 29 G HN 0.923 nan 8.290 nan 0.000 0.540 30 K N -0.401 119.786 120.400 -0.355 0.000 2.234 30 K HA 0.544 4.864 4.320 -0.000 0.000 0.282 30 K C -0.968 175.323 176.600 -0.514 0.000 1.039 30 K CA -0.546 55.542 56.287 -0.331 0.000 0.928 30 K CB 0.531 32.842 32.500 -0.315 0.000 1.039 30 K HN 0.462 nan 8.250 nan 0.000 0.470 31 W N 2.992 124.129 121.300 -0.271 0.000 2.936 31 W HA 0.339 4.999 4.660 -0.000 0.000 0.338 31 W C -1.103 175.235 176.519 -0.302 0.000 1.121 31 W CA -0.698 56.508 57.345 -0.232 0.000 1.209 31 W CB 1.113 30.476 29.460 -0.161 0.000 1.420 31 W HN 0.410 nan 8.180 nan 0.000 0.516 32 Y N 1.012 121.472 120.300 0.266 0.000 2.387 32 Y HA 0.247 4.797 4.550 -0.000 0.000 0.336 32 Y C 0.391 176.379 175.900 0.148 0.000 1.067 32 Y CA -1.098 57.096 58.100 0.157 0.000 1.114 32 Y CB 1.674 40.195 38.460 0.102 0.000 1.208 32 Y HN 0.290 nan 8.280 nan 0.000 0.458 33 Q N 3.136 123.081 119.800 0.241 0.000 2.452 33 Q HA 0.191 4.531 4.340 -0.000 0.000 0.230 33 Q C 0.584 176.658 176.000 0.123 0.000 1.180 33 Q CA -0.216 55.670 55.803 0.139 0.000 0.914 33 Q CB 0.613 29.406 28.738 0.092 0.000 1.408 33 Q HN 0.866 nan 8.270 nan 0.000 0.520 34 V N 1.660 121.640 119.914 0.111 0.000 3.129 34 V HA 0.377 4.497 4.120 -0.000 0.000 0.259 34 V C 0.383 176.552 176.094 0.124 0.000 1.116 34 V CA 1.322 63.700 62.300 0.129 0.000 1.127 34 V CB 0.346 32.256 31.823 0.145 0.000 0.742 34 V HN 0.569 nan 8.190 nan 0.000 0.474 35 G N 0.815 109.549 108.800 -0.111 0.000 2.696 35 G HA2 0.733 4.693 3.960 -0.000 0.000 0.295 35 G HA3 0.733 4.693 3.960 -0.000 0.000 0.295 35 G C -1.222 173.476 174.900 -0.338 0.000 1.398 35 G CA -0.986 43.879 45.100 -0.393 0.000 0.920 35 G HN 0.713 nan 8.290 nan 0.000 0.492 36 R N -0.296 120.144 120.500 -0.100 0.000 2.643 36 R HA 0.814 5.154 4.340 -0.000 0.000 0.269 36 R C -1.588 174.821 176.300 0.181 0.000 1.037 36 R CA -0.988 55.194 56.100 0.136 0.000 0.894 36 R CB 1.834 32.151 30.300 0.029 0.000 1.238 36 R HN 1.324 nan 8.270 nan 0.000 0.459 37 A N 1.313 124.254 122.820 0.202 0.000 2.429 37 A HA 0.770 5.090 4.320 -0.000 0.000 0.289 37 A C -0.869 176.685 177.584 -0.050 0.000 1.043 37 A CA -0.261 51.794 52.037 0.030 0.000 0.722 37 A CB 1.889 20.834 19.000 -0.092 0.000 1.243 37 A HN 0.993 nan 8.150 nan 0.000 0.415 38 G N 0.582 109.322 108.800 -0.101 0.000 2.569 38 G HA2 0.488 4.448 3.960 -0.000 0.000 0.300 38 G HA3 0.488 4.448 3.960 -0.000 0.000 0.300 38 G C 0.234 175.011 174.900 -0.206 0.000 1.269 38 G CA -0.221 44.740 45.100 -0.232 0.000 0.959 38 G HN 0.806 nan 8.290 nan 0.000 0.478 39 N N -0.431 118.021 118.700 -0.412 0.000 2.398 39 N HA 0.162 4.902 4.740 -0.000 0.000 0.188 39 N C 0.874 176.431 175.510 0.079 0.000 1.122 39 N CA 0.408 53.347 53.050 -0.185 0.000 0.866 39 N CB 0.178 38.471 38.487 -0.324 0.000 0.970 39 N HN 0.574 nan 8.380 nan 0.000 0.462 40 A N 0.864 123.713 122.820 0.048 0.000 2.250 40 A HA 0.692 5.012 4.320 -0.000 0.000 0.283 40 A C 0.684 178.231 177.584 -0.062 0.000 1.206 40 A CA -0.085 52.004 52.037 0.088 0.000 0.840 40 A CB -0.548 18.514 19.000 0.103 0.000 1.220 40 A HN 0.472 nan 8.150 nan 0.000 0.505 41 A N -1.573 121.237 122.820 -0.017 0.000 2.688 41 A HA 0.167 4.487 4.320 -0.000 0.000 0.230 41 A C 0.879 178.347 177.584 -0.194 0.000 1.171 41 A CA 1.299 53.296 52.037 -0.068 0.000 0.913 41 A CB -0.539 18.435 19.000 -0.043 0.000 1.033 41 A HN 1.185 nan 8.150 nan 0.000 0.514 42 L N -0.874 120.236 121.223 -0.188 0.000 2.609 42 L HA 0.308 4.648 4.340 -0.000 0.000 0.230 42 L C 0.501 177.283 176.870 -0.148 0.000 1.064 42 L CA -0.225 54.458 54.840 -0.263 0.000 0.873 42 L CB -0.419 41.505 42.059 -0.224 0.000 1.139 42 L HN 0.784 nan 8.230 nan 0.000 0.490 43 R N 1.885 122.328 120.500 -0.096 0.000 1.602 43 R HA -0.152 4.188 4.340 -0.000 0.000 0.389 43 R C -0.426 175.848 176.300 -0.044 0.000 1.286 43 R CA 0.227 56.289 56.100 -0.063 0.000 1.170 43 R CB -0.719 29.541 30.300 -0.066 0.000 3.387 43 R HN 0.235 nan 8.270 nan 0.000 0.484 44 E N 2.093 122.275 120.200 -0.031 0.000 2.227 44 E HA 0.366 4.716 4.350 -0.000 0.000 0.282 44 E C -1.039 175.550 176.600 -0.019 0.000 1.015 44 E CA -0.346 56.042 56.400 -0.021 0.000 0.823 44 E CB 1.144 30.836 29.700 -0.014 0.000 1.081 44 E HN 0.367 nan 8.360 nan 0.000 0.396 45 D N 3.064 123.456 120.400 -0.015 0.000 2.484 45 D HA 0.087 4.727 4.640 -0.000 0.000 0.206 45 D C -1.078 175.217 176.300 -0.008 0.000 1.322 45 D CA -0.383 53.609 54.000 -0.014 0.000 0.913 45 D CB 0.696 41.485 40.800 -0.019 0.000 1.559 45 D HN 0.353 nan 8.370 nan 0.000 0.565 46 K N 2.302 122.698 120.400 -0.006 0.000 2.911 46 K HA 0.155 4.475 4.320 -0.000 0.000 0.239 46 K C -0.794 175.805 176.600 -0.001 0.000 1.090 46 K CA -0.154 56.132 56.287 -0.001 0.000 1.225 46 K CB 0.202 32.702 32.500 0.000 0.000 1.087 46 K HN 0.267 nan 8.250 nan 0.000 0.464 47 D N 1.529 121.927 120.400 -0.004 0.000 2.471 47 D HA 0.234 4.874 4.640 -0.000 0.000 0.245 47 D C -2.587 173.714 176.300 0.002 0.000 1.116 47 D CA -1.925 52.073 54.000 -0.003 0.000 0.853 47 D CB 1.940 42.732 40.800 -0.013 0.000 1.123 47 D HN 0.002 nan 8.370 nan 0.000 0.540 48 P HA 0.054 nan 4.420 nan 0.000 0.269 48 P C -0.302 177.011 177.300 0.022 0.000 1.209 48 P CA -0.364 62.749 63.100 0.022 0.000 0.776 48 P CB 0.655 32.374 31.700 0.030 0.000 0.876 49 Q N 2.062 121.878 119.800 0.026 0.000 2.288 49 Q HA 0.201 4.541 4.340 -0.000 0.000 0.258 49 Q C -0.050 175.976 176.000 0.043 0.000 0.957 49 Q CA 0.116 55.934 55.803 0.025 0.000 0.919 49 Q CB 0.802 29.551 28.738 0.018 0.000 1.185 49 Q HN 0.386 nan 8.270 nan 0.000 0.408 50 K N 1.806 122.235 120.400 0.049 0.000 2.118 50 K HA 0.352 4.672 4.320 -0.000 0.000 0.267 50 K C 0.312 176.954 176.600 0.071 0.000 0.991 50 K CA -0.465 55.865 56.287 0.072 0.000 0.916 50 K CB 1.333 33.899 32.500 0.109 0.000 1.041 50 K HN 0.509 nan 8.250 nan 0.000 0.455 51 M N 2.095 121.742 119.600 0.079 0.000 2.248 51 M HA 0.028 4.508 4.480 -0.000 0.000 0.337 51 M C -0.245 176.118 176.300 0.106 0.000 1.121 51 M CA 0.515 55.871 55.300 0.093 0.000 1.155 51 M CB 0.619 33.277 32.600 0.098 0.000 1.514 51 M HN 0.799 nan 8.290 nan 0.000 0.452 52 T N 1.840 116.460 114.554 0.111 0.000 2.942 52 T HA 0.896 5.246 4.350 -0.000 0.000 0.289 52 T C -0.772 174.007 174.700 0.131 0.000 1.044 52 T CA -0.967 61.188 62.100 0.091 0.000 1.023 52 T CB 1.742 70.634 68.868 0.041 0.000 1.123 52 T HN 0.830 nan 8.240 nan 0.000 0.512 53 A N 0.941 123.797 122.820 0.060 0.000 2.380 53 A HA 0.770 5.090 4.320 -0.000 0.000 0.315 53 A C -0.866 176.705 177.584 -0.022 0.000 1.101 53 A CA -0.974 51.041 52.037 -0.038 0.000 0.771 53 A CB 1.475 20.372 19.000 -0.172 0.000 1.287 53 A HN 0.834 nan 8.150 nan 0.000 0.436 54 Q N 0.315 120.115 119.800 0.000 0.000 2.347 54 Q HA 0.595 4.935 4.340 -0.000 0.000 0.271 54 Q C -1.722 174.330 176.000 0.087 0.000 1.064 54 Q CA -0.511 55.323 55.803 0.052 0.000 0.800 54 Q CB 2.589 31.427 28.738 0.165 0.000 1.304 54 Q HN 0.591 nan 8.270 nan 0.000 0.438 55 I N 2.049 122.626 120.570 0.011 0.000 2.362 55 I HA 0.227 4.397 4.170 -0.000 0.000 0.289 55 I C -1.160 174.962 176.117 0.008 0.000 0.994 55 I CA -0.261 61.066 61.300 0.046 0.000 1.158 55 I CB 0.789 38.793 38.000 0.006 0.000 1.315 55 I HN 0.519 nan 8.210 nan 0.000 0.451 56 Y N 4.697 125.014 120.300 0.028 0.000 2.594 56 Y HA 0.362 4.912 4.550 0.000 0.000 0.342 56 Y C 0.394 176.438 175.900 0.239 0.000 1.010 56 Y CA -0.452 57.660 58.100 0.019 0.000 1.270 56 Y CB 0.683 39.062 38.460 -0.134 0.000 1.125 56 Y HN 0.462 nan 8.280 nan 0.000 0.513 57 E N 3.903 124.295 120.200 0.320 0.000 2.046 57 E HA 0.228 4.578 4.350 -0.000 0.000 0.279 57 E C -0.966 175.877 176.600 0.406 0.000 0.989 57 E CA -0.289 56.299 56.400 0.314 0.000 0.798 57 E CB 0.517 30.303 29.700 0.144 0.000 1.086 57 E HN 0.575 nan 8.360 nan 0.000 0.399 58 L N 4.613 126.081 121.223 0.408 0.000 2.360 58 L HA 0.221 4.561 4.340 -0.000 0.000 0.276 58 L C 0.002 176.904 176.870 0.053 0.000 1.121 58 L CA 0.233 55.149 54.840 0.127 0.000 0.845 58 L CB 0.413 42.515 42.059 0.071 0.000 1.143 58 L HN 0.528 nan 8.230 nan 0.000 0.452 59 K N 2.776 123.180 120.400 0.007 0.000 2.210 59 K HA 0.145 4.465 4.320 -0.000 0.000 0.236 59 K C 0.655 177.257 176.600 0.003 0.000 1.016 59 K CA -0.673 55.625 56.287 0.019 0.000 0.913 59 K CB 1.437 33.958 32.500 0.035 0.000 1.141 59 K HN 0.534 nan 8.250 nan 0.000 0.462 60 E N 1.252 121.458 120.200 0.010 0.000 2.118 60 E HA -0.229 4.121 4.350 -0.000 0.000 0.195 60 E C 0.730 177.337 176.600 0.012 0.000 0.992 60 E CA 1.865 58.269 56.400 0.007 0.000 0.804 60 E CB 0.071 29.777 29.700 0.009 0.000 0.741 60 E HN 0.611 nan 8.360 nan 0.000 0.458 61 D N -0.175 120.239 120.400 0.022 0.000 2.352 61 D HA -0.121 4.519 4.640 -0.000 0.000 0.232 61 D C 0.196 176.520 176.300 0.040 0.000 1.055 61 D CA 0.277 54.297 54.000 0.033 0.000 0.891 61 D CB 0.178 41.004 40.800 0.044 0.000 0.897 61 D HN -0.006 nan 8.370 nan 0.000 0.529 62 K N -0.885 119.528 120.400 0.021 0.000 3.512 62 K HA -0.143 4.177 4.320 -0.000 0.000 0.309 62 K C 0.176 176.796 176.600 0.033 0.000 1.350 62 K CA 1.005 57.300 56.287 0.014 0.000 0.960 62 K CB -2.834 29.690 32.500 0.040 0.000 1.290 62 K HN 0.578 nan 8.250 nan 0.000 0.454 63 S N -0.650 115.083 115.700 0.055 0.000 2.693 63 S HA 0.691 5.161 4.470 -0.000 0.000 0.276 63 S C -0.061 174.551 174.600 0.020 0.000 1.192 63 S CA -0.695 57.586 58.200 0.135 0.000 0.994 63 S CB 1.264 64.566 63.200 0.169 0.000 1.012 63 S HN 0.164 nan 8.310 nan 0.000 0.550 64 Y N 0.130 120.538 120.300 0.180 0.000 2.393 64 Y HA 0.461 5.011 4.550 -0.000 0.000 0.341 64 Y C 0.105 175.958 175.900 -0.078 0.000 0.988 64 Y CA -0.977 57.170 58.100 0.078 0.000 1.078 64 Y CB 1.694 40.192 38.460 0.064 0.000 1.203 64 Y HN 0.602 nan 8.280 nan 0.000 0.453 65 N N 2.145 120.899 118.700 0.089 0.000 2.457 65 N HA 0.321 5.061 4.740 -0.000 0.000 0.250 65 N C -1.362 174.037 175.510 -0.186 0.000 0.982 65 N CA -0.270 52.747 53.050 -0.055 0.000 0.941 65 N CB 1.555 40.036 38.487 -0.010 0.000 1.120 65 N HN 0.278 nan 8.380 nan 0.000 0.505 66 V N 2.465 122.110 119.914 -0.447 0.000 2.350 66 V HA 0.357 4.476 4.120 -0.000 0.000 0.276 66 V C 0.318 176.182 176.094 -0.384 0.000 1.028 66 V CA -0.460 61.447 62.300 -0.655 0.000 0.860 66 V CB 1.140 32.194 31.823 -1.280 0.000 0.990 66 V HN 0.485 nan 8.190 nan 0.000 0.453 67 T N 4.841 119.255 114.554 -0.232 0.000 2.770 67 T HA 0.691 5.041 4.350 -0.000 0.000 0.283 67 T C 0.155 174.828 174.700 -0.045 0.000 0.988 67 T CA -0.219 61.828 62.100 -0.088 0.000 0.957 67 T CB 1.486 70.351 68.868 -0.005 0.000 0.930 67 T HN 0.865 nan 8.240 nan 0.000 0.443 68 A N 2.837 125.641 122.820 -0.026 0.000 2.312 68 A HA 0.850 5.170 4.320 -0.000 0.000 0.328 68 A C -0.478 177.099 177.584 -0.012 0.000 1.158 68 A CA -0.731 51.293 52.037 -0.021 0.000 0.821 68 A CB 1.201 20.175 19.000 -0.043 0.000 1.170 68 A HN 0.697 nan 8.150 nan 0.000 0.490 69 V N 3.161 123.034 119.914 -0.068 0.000 2.656 69 V HA 0.812 4.932 4.120 -0.000 0.000 0.307 69 V C -0.503 175.495 176.094 -0.159 0.000 1.051 69 V CA -0.695 61.457 62.300 -0.247 0.000 0.893 69 V CB 1.753 33.332 31.823 -0.407 0.000 0.999 69 V HN 1.159 nan 8.190 nan 0.000 0.426 70 R N 4.730 125.126 120.500 -0.174 0.000 2.854 70 R HA 0.566 4.906 4.340 -0.000 0.000 0.271 70 R C -1.440 174.866 176.300 0.009 0.000 0.994 70 R CA -0.800 55.271 56.100 -0.049 0.000 0.945 70 R CB 2.015 32.292 30.300 -0.039 0.000 1.194 70 R HN 0.623 nan 8.270 nan 0.000 0.476 71 F N 2.475 122.369 119.950 -0.094 0.000 2.404 71 F HA 0.455 4.982 4.527 -0.000 0.000 0.358 71 F C -0.338 175.428 175.800 -0.058 0.000 1.120 71 F CA -0.653 57.303 58.000 -0.073 0.000 1.144 71 F CB 0.775 39.749 39.000 -0.043 0.000 1.133 71 F HN 0.476 nan 8.300 nan 0.000 0.495 72 R N 5.929 126.247 120.500 -0.304 0.000 2.584 72 R HA 0.211 4.551 4.340 -0.000 0.000 0.276 72 R C -0.681 175.423 176.300 -0.326 0.000 1.046 72 R CA -0.680 55.223 56.100 -0.328 0.000 0.906 72 R CB 1.271 31.477 30.300 -0.157 0.000 1.215 72 R HN 0.664 nan 8.270 nan 0.000 0.449 73 K N 3.753 123.960 120.400 -0.322 0.000 3.148 73 K HA -0.238 4.082 4.320 -0.000 0.000 0.267 73 K C -0.557 175.919 176.600 -0.207 0.000 0.996 73 K CA 1.500 57.657 56.287 -0.217 0.000 0.737 73 K CB -1.008 31.418 32.500 -0.122 0.000 1.308 73 K HN 0.953 nan 8.250 nan 0.000 0.470 74 K N -2.246 117.934 120.400 -0.368 0.000 3.426 74 K HA -0.255 4.065 4.320 -0.000 0.000 0.315 74 K C 0.143 176.806 176.600 0.106 0.000 1.293 74 K CA 1.924 58.127 56.287 -0.140 0.000 0.955 74 K CB -0.618 31.877 32.500 -0.008 0.000 1.238 74 K HN 0.501 nan 8.250 nan 0.000 0.441 75 K N -0.397 120.016 120.400 0.022 0.000 2.372 75 K HA 0.501 4.821 4.320 -0.000 0.000 0.251 75 K C -0.557 176.143 176.600 0.165 0.000 1.055 75 K CA -0.875 55.495 56.287 0.138 0.000 0.879 75 K CB 1.922 34.460 32.500 0.063 0.000 1.384 75 K HN -0.015 nan 8.250 nan 0.000 0.465 76 c N 1.169 119.839 118.600 0.117 0.000 2.330 76 c HA 0.340 4.910 4.570 -0.000 0.000 0.344 76 c C -0.302 173.712 174.090 -0.125 0.000 1.273 76 c CA -0.419 55.895 56.329 -0.025 0.000 1.879 76 c CB -0.022 42.449 42.510 -0.064 0.000 2.376 76 c HN 0.634 nan 8.230 nan 0.000 0.534 77 D N 1.296 121.545 120.400 -0.252 0.000 2.425 77 D HA 0.473 5.113 4.640 -0.000 0.000 0.240 77 D C -1.232 174.901 176.300 -0.278 0.000 1.080 77 D CA -0.157 53.748 54.000 -0.159 0.000 0.836 77 D CB 0.469 41.218 40.800 -0.084 0.000 1.125 77 D HN 0.504 nan 8.370 nan 0.000 0.525 78 Y N 2.381 122.682 120.300 0.002 0.000 2.420 78 Y HA 0.625 5.175 4.550 -0.000 0.000 0.334 78 Y C -0.341 175.548 175.900 -0.018 0.000 1.094 78 Y CA -1.245 56.849 58.100 -0.010 0.000 1.126 78 Y CB 1.680 40.132 38.460 -0.013 0.000 1.217 78 Y HN 0.283 nan 8.280 nan 0.000 0.462 79 L N 1.849 123.151 121.223 0.131 0.000 2.470 79 L HA 0.620 4.960 4.340 -0.000 0.000 0.268 79 L C -1.086 175.804 176.870 0.033 0.000 0.964 79 L CA -0.177 54.703 54.840 0.065 0.000 0.839 79 L CB 2.150 44.229 42.059 0.034 0.000 1.276 79 L HN 0.624 nan 8.230 nan 0.000 0.403 80 T N 6.153 120.721 114.554 0.023 0.000 2.807 80 T HA 0.726 5.076 4.350 -0.000 0.000 0.279 80 T C -0.422 174.279 174.700 0.003 0.000 0.993 80 T CA -0.351 61.734 62.100 -0.026 0.000 0.970 80 T CB 1.188 70.038 68.868 -0.029 0.000 0.950 80 T HN 0.563 nan 8.240 nan 0.000 0.441 81 M N 1.978 121.520 119.600 -0.098 0.000 2.457 81 M HA 0.375 4.855 4.480 -0.000 0.000 0.300 81 M C -0.510 175.680 176.300 -0.182 0.000 1.141 81 M CA -0.771 54.493 55.300 -0.059 0.000 0.901 81 M CB 2.558 35.086 32.600 -0.122 0.000 1.687 81 M HN 0.403 nan 8.290 nan 0.000 0.449 82 T N 3.164 117.723 114.554 0.009 0.000 2.744 82 T HA 0.506 4.856 4.350 -0.000 0.000 0.291 82 T C -0.702 174.182 174.700 0.307 0.000 0.957 82 T CA -0.130 62.010 62.100 0.066 0.000 1.002 82 T CB 0.050 68.987 68.868 0.114 0.000 0.919 82 T HN 0.350 nan 8.240 nan 0.000 0.468 83 F N 2.792 122.813 119.950 0.118 0.000 2.371 83 F HA 0.379 4.906 4.527 -0.000 0.000 0.363 83 F C 0.337 176.339 175.800 0.337 0.000 1.122 83 F CA -1.200 56.913 58.000 0.189 0.000 1.129 83 F CB 1.080 40.064 39.000 -0.027 0.000 1.173 83 F HN 0.162 nan 8.300 nan 0.000 0.489 84 V N 5.880 126.114 119.914 0.533 0.000 2.406 84 V HA 0.182 4.302 4.120 -0.000 0.000 0.272 84 V C -1.846 174.517 176.094 0.447 0.000 1.043 84 V CA -1.969 60.575 62.300 0.407 0.000 0.915 84 V CB 0.948 32.921 31.823 0.250 0.000 0.988 84 V HN 0.496 nan 8.190 nan 0.000 0.466 85 P HA 0.150 nan 4.420 nan 0.000 0.268 85 P C 0.227 177.495 177.300 -0.054 0.000 1.204 85 P CA 0.363 63.479 63.100 0.026 0.000 0.768 85 P CB 1.178 32.916 31.700 0.064 0.000 0.842 86 G N 1.447 110.131 108.800 -0.192 0.000 2.532 86 G HA2 0.260 4.220 3.960 -0.000 0.000 0.291 86 G HA3 0.260 4.220 3.960 -0.000 0.000 0.291 86 G C 1.172 176.010 174.900 -0.103 0.000 1.349 86 G CA -0.140 44.894 45.100 -0.111 0.000 1.038 86 G HN 0.500 nan 8.290 nan 0.000 0.518 87 S N -1.351 114.307 115.700 -0.071 0.000 2.453 87 S HA 0.013 4.483 4.470 -0.000 0.000 0.231 87 S C 0.718 175.278 174.600 -0.066 0.000 1.005 87 S CA 0.576 58.745 58.200 -0.052 0.000 0.949 87 S CB 0.029 63.209 63.200 -0.034 0.000 0.774 87 S HN 0.387 nan 8.310 nan 0.000 0.510 88 Q N 2.612 122.352 119.800 -0.101 0.000 2.331 88 Q HA 0.464 4.804 4.340 -0.000 0.000 0.257 88 Q C -2.838 173.067 176.000 -0.158 0.000 0.957 88 Q CA -2.599 53.141 55.803 -0.105 0.000 0.923 88 Q CB 0.706 29.379 28.738 -0.110 0.000 1.212 88 Q HN 0.219 nan 8.270 nan 0.000 0.443 89 P HA 0.009 nan 4.420 nan 0.000 0.261 89 P C 0.719 177.914 177.300 -0.175 0.000 1.183 89 P CA 0.984 64.073 63.100 -0.018 0.000 0.761 89 P CB 0.426 32.218 31.700 0.152 0.000 0.785 90 G N 1.680 110.156 108.800 -0.540 0.000 2.179 90 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.220 90 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.220 90 G C 0.008 174.466 174.900 -0.736 0.000 0.990 90 G CA -0.227 44.243 45.100 -1.050 0.000 0.646 90 G HN 0.601 nan 8.290 nan 0.000 0.517 91 E N -0.450 119.267 120.200 -0.805 0.000 2.195 91 E HA 0.762 5.112 4.350 -0.000 0.000 0.271 91 E C -0.905 175.174 176.600 -0.868 0.000 0.923 91 E CA -0.931 55.141 56.400 -0.547 0.000 0.790 91 E CB 1.114 30.628 29.700 -0.310 0.000 1.155 91 E HN 0.093 nan 8.360 nan 0.000 0.402 92 F N 0.154 120.052 119.950 -0.086 0.000 2.643 92 F HA 0.416 4.943 4.527 -0.000 0.000 0.314 92 F C 0.220 176.018 175.800 -0.003 0.000 1.096 92 F CA -0.674 57.323 58.000 -0.005 0.000 0.953 92 F CB 2.051 41.080 39.000 0.048 0.000 1.345 92 F HN 0.414 nan 8.300 nan 0.000 0.468 93 T N -1.044 113.679 114.554 0.281 0.000 2.888 93 T HA 0.752 5.102 4.350 -0.000 0.000 0.288 93 T C -1.501 173.373 174.700 0.289 0.000 1.063 93 T CA -0.854 61.387 62.100 0.234 0.000 1.010 93 T CB 1.817 70.781 68.868 0.161 0.000 1.214 93 T HN 0.587 nan 8.240 nan 0.000 0.533 94 L N 1.512 122.882 121.223 0.246 0.000 2.275 94 L HA 0.705 5.045 4.340 -0.000 0.000 0.288 94 L C 0.574 177.529 176.870 0.142 0.000 1.046 94 L CA -0.017 54.907 54.840 0.139 0.000 0.805 94 L CB 0.599 42.551 42.059 -0.179 0.000 1.193 94 L HN 1.026 nan 8.230 nan 0.000 0.426 95 G N 2.786 111.692 108.800 0.176 0.000 2.432 95 G HA2 0.190 4.150 3.960 -0.000 0.000 0.257 95 G HA3 0.190 4.150 3.960 -0.000 0.000 0.257 95 G C 0.195 175.205 174.900 0.182 0.000 1.238 95 G CA -0.190 45.009 45.100 0.164 0.000 0.838 95 G HN 0.982 nan 8.290 nan 0.000 0.547 96 N N 0.307 119.096 118.700 0.147 0.000 2.714 96 N HA -0.208 4.532 4.740 -0.000 0.000 0.253 96 N C 1.101 176.743 175.510 0.221 0.000 1.024 96 N CA 0.739 53.873 53.050 0.139 0.000 0.726 96 N CB -1.059 37.485 38.487 0.095 0.000 0.908 96 N HN 0.580 nan 8.380 nan 0.000 0.542 97 I N 0.012 120.704 120.570 0.203 0.000 2.423 97 I HA -0.253 3.917 4.170 -0.000 0.000 0.254 97 I C 1.985 178.246 176.117 0.241 0.000 1.151 97 I CA 1.221 62.671 61.300 0.250 0.000 1.421 97 I CB -0.019 38.061 38.000 0.134 0.000 1.079 97 I HN 0.334 nan 8.210 nan 0.000 0.431 98 K N 0.315 120.795 120.400 0.135 0.000 2.211 98 K HA -0.176 4.144 4.320 -0.000 0.000 0.204 98 K C 2.005 178.627 176.600 0.036 0.000 1.047 98 K CA 1.637 57.971 56.287 0.079 0.000 0.935 98 K CB -0.131 32.397 32.500 0.047 0.000 0.728 98 K HN 0.495 nan 8.250 nan 0.000 0.452 99 S N -0.392 115.297 115.700 -0.018 0.000 2.607 99 S HA -0.071 4.399 4.470 -0.000 0.000 0.224 99 S C 0.078 174.467 174.600 -0.351 0.000 0.969 99 S CA 0.028 58.102 58.200 -0.210 0.000 0.927 99 S CB -0.140 62.861 63.200 -0.331 0.000 0.772 99 S HN 0.123 nan 8.310 nan 0.000 0.533 100 Y N 2.295 122.588 120.300 -0.012 0.000 2.478 100 Y HA 0.510 5.060 4.550 0.000 0.000 0.329 100 Y C -2.658 173.241 175.900 -0.000 0.000 0.967 100 Y CA -2.957 55.133 58.100 -0.016 0.000 1.255 100 Y CB 0.517 38.956 38.460 -0.035 0.000 1.103 100 Y HN 0.086 nan 8.280 nan 0.000 0.497 101 P HA 0.043 nan 4.420 nan 0.000 0.258 101 P C 0.971 178.322 177.300 0.085 0.000 1.172 101 P CA 1.602 64.742 63.100 0.066 0.000 0.762 101 P CB 0.526 32.247 31.700 0.034 0.000 0.764 102 G N 2.167 111.015 108.800 0.080 0.000 2.241 102 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.244 102 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.244 102 G C -0.141 174.820 174.900 0.102 0.000 0.998 102 G CA -0.362 44.788 45.100 0.083 0.000 0.621 102 G HN 0.556 nan 8.290 nan 0.000 0.519 103 L N 2.718 124.012 121.223 0.119 0.000 2.313 103 L HA 0.643 4.983 4.340 -0.000 0.000 0.282 103 L C 1.709 178.650 176.870 0.118 0.000 1.092 103 L CA 1.531 56.446 54.840 0.124 0.000 0.831 103 L CB 1.334 43.458 42.059 0.108 0.000 1.159 103 L HN 0.440 nan 8.230 nan 0.000 0.442 104 T N -1.007 113.618 114.554 0.117 0.000 2.958 104 T HA 0.275 4.625 4.350 -0.000 0.000 0.256 104 T C 0.540 175.305 174.700 0.107 0.000 0.983 104 T CA 0.264 62.425 62.100 0.101 0.000 0.924 104 T CB 0.108 69.025 68.868 0.082 0.000 1.136 104 T HN 0.474 nan 8.240 nan 0.000 0.506 105 S N -0.178 115.601 115.700 0.131 0.000 2.536 105 S HA 0.686 5.156 4.470 -0.000 0.000 0.271 105 S C -2.325 172.398 174.600 0.205 0.000 1.134 105 S CA -0.685 57.596 58.200 0.135 0.000 0.897 105 S CB 1.914 65.170 63.200 0.093 0.000 1.094 105 S HN 0.403 nan 8.310 nan 0.000 0.473 106 Y N 3.172 123.492 120.300 0.034 0.000 2.436 106 Y HA 0.691 5.241 4.550 -0.000 0.000 0.327 106 Y C -1.958 173.954 175.900 0.020 0.000 1.138 106 Y CA -0.728 57.383 58.100 0.020 0.000 1.042 106 Y CB 1.433 39.885 38.460 -0.014 0.000 1.302 106 Y HN 0.797 nan 8.280 nan 0.000 0.439 107 L N 6.040 127.095 121.223 -0.280 0.000 2.445 107 L HA 0.879 5.219 4.340 -0.000 0.000 0.262 107 L C -1.868 174.836 176.870 -0.275 0.000 0.974 107 L CA -0.717 54.039 54.840 -0.139 0.000 0.822 107 L CB 2.289 44.330 42.059 -0.030 0.000 1.339 107 L HN 0.412 nan 8.230 nan 0.000 0.409 108 V N 4.107 123.919 119.914 -0.169 0.000 2.604 108 V HA 0.697 4.817 4.120 -0.000 0.000 0.305 108 V C -0.625 175.396 176.094 -0.122 0.000 1.043 108 V CA -0.674 61.454 62.300 -0.287 0.000 0.888 108 V CB 1.937 33.536 31.823 -0.373 0.000 0.995 108 V HN 0.745 nan 8.190 nan 0.000 0.429 109 R N 2.583 122.980 120.500 -0.173 0.000 2.510 109 R HA 0.598 4.938 4.340 -0.000 0.000 0.294 109 R C -1.539 174.637 176.300 -0.206 0.000 1.056 109 R CA -0.407 55.614 56.100 -0.132 0.000 0.918 109 R CB 1.991 32.254 30.300 -0.061 0.000 1.187 109 R HN 0.568 nan 8.270 nan 0.000 0.437 110 V N 5.945 125.674 119.914 -0.309 0.000 2.415 110 V HA 0.014 4.134 4.120 -0.000 0.000 0.267 110 V C 1.223 177.161 176.094 -0.260 0.000 1.042 110 V CA 0.045 62.120 62.300 -0.375 0.000 1.000 110 V CB 1.108 32.517 31.823 -0.690 0.000 1.015 110 V HN 0.718 nan 8.190 nan 0.000 0.478 111 V N 3.905 123.706 119.914 -0.188 0.000 2.407 111 V HA 0.014 4.134 4.120 -0.000 0.000 0.245 111 V C 0.930 176.911 176.094 -0.187 0.000 1.041 111 V CA 1.651 63.836 62.300 -0.192 0.000 1.040 111 V CB 0.147 31.824 31.823 -0.244 0.000 0.671 111 V HN 0.997 nan 8.190 nan 0.000 0.455 112 S N -2.004 113.602 115.700 -0.157 0.000 2.552 112 S HA 0.611 5.081 4.470 -0.000 0.000 0.272 112 S C -0.781 173.780 174.600 -0.065 0.000 1.150 112 S CA -0.118 58.021 58.200 -0.103 0.000 0.849 112 S CB 2.412 65.552 63.200 -0.100 0.000 1.113 112 S HN 0.267 nan 8.310 nan 0.000 0.458 113 T N 0.661 115.152 114.554 -0.106 0.000 2.893 113 T HA 0.476 4.826 4.350 -0.000 0.000 0.337 113 T C -1.201 173.275 174.700 -0.372 0.000 1.587 113 T CA -0.249 61.736 62.100 -0.192 0.000 1.066 113 T CB 1.093 69.850 68.868 -0.185 0.000 1.414 113 T HN 0.974 nan 8.240 nan 0.000 0.488 114 N N 1.904 120.360 118.700 -0.407 0.000 2.187 114 N HA 0.148 4.887 4.740 -0.000 0.000 0.212 114 N C 0.657 176.167 175.510 -0.000 0.000 1.152 114 N CA -0.013 52.895 53.050 -0.237 0.000 0.872 114 N CB -0.583 37.756 38.487 -0.246 0.000 1.025 114 N HN 0.774 nan 8.380 nan 0.000 0.514 115 Y N -0.285 120.113 120.300 0.163 0.000 3.300 115 Y HA -0.396 4.154 4.550 -0.000 0.000 0.453 115 Y C 1.352 177.275 175.900 0.039 0.000 1.180 115 Y CA 1.716 59.959 58.100 0.237 0.000 2.522 115 Y CB -1.925 36.628 38.460 0.155 0.000 0.854 115 Y HN 0.513 nan 8.280 nan 0.000 0.511 116 N N -0.439 118.329 118.700 0.113 0.000 2.254 116 N HA 0.121 4.861 4.740 -0.000 0.000 0.190 116 N C 1.109 176.587 175.510 -0.052 0.000 1.107 116 N CA 1.185 54.219 53.050 -0.026 0.000 0.869 116 N CB 0.273 38.763 38.487 0.005 0.000 0.983 116 N HN 0.719 nan 8.380 nan 0.000 0.487 117 Q N -1.145 118.654 119.800 -0.001 0.000 2.534 117 Q HA 0.149 4.489 4.340 -0.000 0.000 0.207 117 Q C -0.575 175.591 176.000 0.277 0.000 0.735 117 Q CA 0.190 56.042 55.803 0.082 0.000 0.904 117 Q CB 0.717 29.524 28.738 0.115 0.000 1.294 117 Q HN 0.659 nan 8.270 nan 0.000 0.553 118 H N -1.903 117.354 119.070 0.311 0.000 2.960 118 H HA 0.879 5.435 4.556 -0.000 0.000 0.338 118 H C -1.471 173.938 175.328 0.135 0.000 1.261 118 H CA -0.897 55.326 56.048 0.292 0.000 1.136 118 H CB 1.783 31.626 29.762 0.135 0.000 1.875 118 H HN 0.129 nan 8.280 nan 0.000 0.550 119 A N 1.073 123.959 122.820 0.109 0.000 2.605 119 A HA 0.600 4.920 4.320 -0.000 0.000 0.294 119 A C -1.547 176.004 177.584 -0.054 0.000 1.062 119 A CA -0.945 51.042 52.037 -0.084 0.000 0.682 119 A CB 1.517 20.224 19.000 -0.488 0.000 1.278 119 A HN 0.633 nan 8.150 nan 0.000 0.410 120 M N 1.881 121.461 119.600 -0.033 0.000 2.259 120 M HA 0.505 4.985 4.480 -0.000 0.000 0.304 120 M C -1.388 174.901 176.300 -0.018 0.000 1.019 120 M CA -0.664 54.646 55.300 0.016 0.000 0.922 120 M CB 2.007 34.632 32.600 0.041 0.000 1.600 120 M HN 0.436 nan 8.290 nan 0.000 0.433 121 V N 3.455 123.385 119.914 0.026 0.000 2.540 121 V HA 0.496 4.616 4.120 -0.000 0.000 0.302 121 V C -1.024 175.017 176.094 -0.087 0.000 1.035 121 V CA -0.753 61.479 62.300 -0.113 0.000 0.873 121 V CB 2.123 33.840 31.823 -0.177 0.000 0.992 121 V HN 0.729 nan 8.190 nan 0.000 0.428 122 F N 5.124 124.877 119.950 -0.329 0.000 2.422 122 F HA 0.818 5.345 4.527 -0.000 0.000 0.333 122 F C -1.153 174.322 175.800 -0.542 0.000 1.095 122 F CA -0.668 57.219 58.000 -0.189 0.000 1.038 122 F CB 1.070 40.059 39.000 -0.019 0.000 1.156 122 F HN 0.352 nan 8.300 nan 0.000 0.483 123 F N 4.668 124.197 119.950 -0.702 0.000 2.556 123 F HA 0.488 5.015 4.527 -0.000 0.000 0.314 123 F C -0.586 174.663 175.800 -0.919 0.000 1.106 123 F CA -0.913 56.684 58.000 -0.672 0.000 0.911 123 F CB 2.149 40.900 39.000 -0.415 0.000 1.190 123 F HN 0.365 nan 8.300 nan 0.000 0.448 124 K N 3.755 123.856 120.400 -0.498 0.000 2.482 124 K HA 0.652 4.972 4.320 -0.000 0.000 0.251 124 K C -1.545 174.940 176.600 -0.191 0.000 0.936 124 K CA -0.721 55.408 56.287 -0.263 0.000 0.791 124 K CB 2.082 34.546 32.500 -0.060 0.000 1.213 124 K HN 0.815 nan 8.250 nan 0.000 0.428 125 K N 0.416 120.799 120.400 -0.030 0.000 2.555 125 K HA 0.525 4.845 4.320 -0.000 0.000 0.279 125 K C -1.607 175.082 176.600 0.148 0.000 0.986 125 K CA -1.054 55.263 56.287 0.051 0.000 0.880 125 K CB 1.997 34.561 32.500 0.106 0.000 1.474 125 K HN 0.173 nan 8.250 nan 0.000 0.433 126 V N 0.983 120.991 119.914 0.157 0.000 2.444 126 V HA 0.513 4.633 4.120 -0.000 0.000 0.294 126 V C -1.094 175.111 176.094 0.185 0.000 1.022 126 V CA -0.586 61.802 62.300 0.147 0.000 0.850 126 V CB 1.441 33.318 31.823 0.089 0.000 0.992 126 V HN 0.814 nan 8.190 nan 0.000 0.426 127 S N 3.837 119.683 115.700 0.244 0.000 2.594 127 S HA 0.466 4.936 4.470 -0.000 0.000 0.296 127 S C -0.202 174.516 174.600 0.197 0.000 1.124 127 S CA -0.423 57.906 58.200 0.215 0.000 1.011 127 S CB 1.143 64.469 63.200 0.210 0.000 1.016 127 S HN 0.828 nan 8.310 nan 0.000 0.485 128 Q N 3.251 123.127 119.800 0.127 0.000 2.435 128 Q HA -0.215 4.125 4.340 -0.000 0.000 0.312 128 Q C -0.175 175.875 176.000 0.083 0.000 1.333 128 Q CA 0.582 56.443 55.803 0.098 0.000 0.883 128 Q CB -1.489 27.308 28.738 0.098 0.000 1.170 128 Q HN 0.871 nan 8.270 nan 0.000 0.443 129 N N -1.677 117.065 118.700 0.070 0.000 2.713 129 N HA -0.194 4.546 4.740 -0.000 0.000 0.251 129 N C -0.557 174.959 175.510 0.009 0.000 1.117 129 N CA 1.756 54.830 53.050 0.040 0.000 0.770 129 N CB -0.602 37.902 38.487 0.029 0.000 1.137 129 N HN 0.504 nan 8.380 nan 0.000 0.566 130 R N 0.423 120.926 120.500 0.005 0.000 2.599 130 R HA 0.373 4.713 4.340 -0.000 0.000 0.295 130 R C -0.176 175.980 176.300 -0.239 0.000 0.963 130 R CA -0.580 55.430 56.100 -0.150 0.000 0.883 130 R CB 1.996 32.159 30.300 -0.228 0.000 1.171 130 R HN 0.128 nan 8.270 nan 0.000 0.450 131 E N 2.709 122.740 120.200 -0.282 0.000 2.146 131 E HA 0.195 4.545 4.350 -0.000 0.000 0.282 131 E C -1.235 175.185 176.600 -0.300 0.000 0.989 131 E CA -0.340 55.957 56.400 -0.171 0.000 0.799 131 E CB 0.655 30.322 29.700 -0.055 0.000 1.088 131 E HN 0.393 nan 8.360 nan 0.000 0.397 132 Y N 3.459 123.803 120.300 0.074 0.000 2.549 132 Y HA 0.522 5.072 4.550 -0.000 0.000 0.339 132 Y C -0.274 175.692 175.900 0.109 0.000 1.053 132 Y CA -0.917 57.220 58.100 0.061 0.000 1.105 132 Y CB 1.308 39.762 38.460 -0.010 0.000 1.258 132 Y HN 0.448 nan 8.280 nan 0.000 0.478 133 F N -0.664 119.324 119.950 0.064 0.000 2.645 133 F HA 0.875 5.402 4.527 -0.000 0.000 0.310 133 F C -1.024 174.731 175.800 -0.075 0.000 1.102 133 F CA -1.030 56.892 58.000 -0.129 0.000 0.952 133 F CB 1.687 40.584 39.000 -0.172 0.000 1.326 133 F HN 0.434 nan 8.300 nan 0.000 0.456 134 S N 1.197 116.822 115.700 -0.125 0.000 2.615 134 S HA 0.877 5.347 4.470 -0.000 0.000 0.269 134 S C -1.787 172.913 174.600 0.167 0.000 1.161 134 S CA -0.805 57.353 58.200 -0.070 0.000 0.817 134 S CB 1.864 65.048 63.200 -0.026 0.000 1.131 134 S HN 0.804 nan 8.310 nan 0.000 0.467 135 I N 0.859 121.596 120.570 0.278 0.000 2.619 135 I HA 0.611 4.781 4.170 -0.000 0.000 0.292 135 I C -0.413 176.018 176.117 0.522 0.000 1.100 135 I CA -0.191 61.387 61.300 0.464 0.000 1.043 135 I CB 2.479 40.816 38.000 0.562 0.000 1.239 135 I HN 0.771 nan 8.210 nan 0.000 0.420 136 T N 5.505 120.321 114.554 0.436 0.000 2.887 136 T HA 0.639 4.989 4.350 -0.000 0.000 0.288 136 T C -1.132 173.531 174.700 -0.061 0.000 1.021 136 T CA -0.459 61.761 62.100 0.201 0.000 1.000 136 T CB 1.767 70.774 68.868 0.231 0.000 1.034 136 T HN 0.382 nan 8.240 nan 0.000 0.467 137 L N 3.797 124.728 121.223 -0.487 0.000 2.280 137 L HA 0.596 4.936 4.340 -0.000 0.000 0.287 137 L C -1.285 175.479 176.870 -0.176 0.000 1.023 137 L CA -0.386 54.159 54.840 -0.492 0.000 0.819 137 L CB 0.200 41.685 42.059 -0.957 0.000 1.212 137 L HN 0.553 nan 8.230 nan 0.000 0.420 138 L N 4.737 125.908 121.223 -0.087 0.000 2.322 138 L HA 0.819 5.159 4.340 -0.000 0.000 0.279 138 L C 0.532 177.558 176.870 0.260 0.000 1.036 138 L CA -0.566 54.291 54.840 0.029 0.000 0.807 138 L CB 1.650 43.519 42.059 -0.316 0.000 1.226 138 L HN 0.767 nan 8.230 nan 0.000 0.433 139 G N 0.804 109.869 108.800 0.442 0.000 2.571 139 G HA2 0.456 4.416 3.960 -0.000 0.000 0.304 139 G HA3 0.456 4.416 3.960 -0.000 0.000 0.304 139 G C -0.002 175.177 174.900 0.465 0.000 1.314 139 G CA -0.484 44.886 45.100 0.449 0.000 0.975 139 G HN 0.498 nan 8.290 nan 0.000 0.485 140 R N -0.452 120.182 120.500 0.224 0.000 2.189 140 R HA 0.115 4.455 4.340 -0.000 0.000 0.218 140 R C 1.589 177.996 176.300 0.178 0.000 1.074 140 R CA 1.263 57.333 56.100 -0.052 0.000 0.991 140 R CB -0.168 30.021 30.300 -0.185 0.000 0.883 140 R HN 0.709 nan 8.270 nan 0.000 0.457 141 T N -3.679 110.988 114.554 0.188 0.000 2.930 141 T HA 0.355 4.705 4.350 -0.000 0.000 0.290 141 T C 0.577 175.228 174.700 -0.082 0.000 1.052 141 T CA -0.956 61.176 62.100 0.053 0.000 1.017 141 T CB 1.972 70.836 68.868 -0.008 0.000 1.137 141 T HN -0.112 nan 8.240 nan 0.000 0.511 142 K N 0.119 120.257 120.400 -0.436 0.000 2.283 142 K HA 0.052 4.372 4.320 -0.000 0.000 0.202 142 K C 0.435 176.954 176.600 -0.135 0.000 1.048 142 K CA 0.943 56.971 56.287 -0.432 0.000 0.948 142 K CB 0.113 32.301 32.500 -0.520 0.000 0.742 142 K HN 0.628 nan 8.250 nan 0.000 0.458 143 E N 0.763 120.911 120.200 -0.085 0.000 2.238 143 E HA 0.427 4.777 4.350 -0.000 0.000 0.267 143 E C -0.822 175.782 176.600 0.005 0.000 0.887 143 E CA -0.541 55.840 56.400 -0.033 0.000 0.769 143 E CB 2.341 32.013 29.700 -0.047 0.000 1.187 143 E HN -0.041 nan 8.360 nan 0.000 0.416 144 L N 0.958 122.191 121.223 0.015 0.000 2.333 144 L HA 0.620 4.960 4.340 -0.000 0.000 0.263 144 L C -0.038 176.833 176.870 0.001 0.000 1.014 144 L CA -1.212 53.648 54.840 0.033 0.000 0.820 144 L CB 1.879 43.975 42.059 0.061 0.000 1.352 144 L HN 0.611 nan 8.230 nan 0.000 0.421 145 A N 0.417 123.243 122.820 0.009 0.000 2.520 145 A HA 0.183 4.503 4.320 -0.000 0.000 0.235 145 A C 1.260 178.830 177.584 -0.025 0.000 1.065 145 A CA 0.436 52.469 52.037 -0.006 0.000 0.764 145 A CB 0.303 19.308 19.000 0.009 0.000 1.002 145 A HN 0.932 nan 8.150 nan 0.000 0.502 146 S N 0.595 116.274 115.700 -0.035 0.000 2.419 146 S HA -0.218 4.252 4.470 -0.000 0.000 0.235 146 S C 1.525 176.114 174.600 -0.020 0.000 1.019 146 S CA 1.542 59.712 58.200 -0.049 0.000 0.982 146 S CB -0.371 62.800 63.200 -0.048 0.000 0.789 146 S HN 0.860 nan 8.310 nan 0.000 0.490 147 E N 1.095 121.290 120.200 -0.008 0.000 2.106 147 E HA -0.061 4.289 4.350 -0.000 0.000 0.192 147 E C 1.935 178.537 176.600 0.004 0.000 0.984 147 E CA 1.044 57.446 56.400 0.003 0.000 0.806 147 E CB -0.191 29.510 29.700 0.002 0.000 0.750 147 E HN 0.626 nan 8.360 nan 0.000 0.458 148 L N 0.381 121.591 121.223 -0.021 0.000 2.109 148 L HA -0.117 4.223 4.340 -0.000 0.000 0.207 148 L C 2.478 179.395 176.870 0.079 0.000 1.086 148 L CA 0.972 55.781 54.840 -0.052 0.000 0.760 148 L CB -0.205 41.767 42.059 -0.145 0.000 0.910 148 L HN 0.002 nan 8.230 nan 0.000 0.437 149 K N -0.330 120.129 120.400 0.097 0.000 2.103 149 K HA -0.112 4.208 4.320 -0.000 0.000 0.204 149 K C 2.002 178.777 176.600 0.292 0.000 1.052 149 K CA 0.786 57.215 56.287 0.237 0.000 0.945 149 K CB 0.031 32.504 32.500 -0.045 0.000 0.722 149 K HN 0.185 nan 8.250 nan 0.000 0.443 150 E N 0.962 121.249 120.200 0.144 0.000 2.152 150 E HA -0.153 4.197 4.350 -0.000 0.000 0.192 150 E C 1.678 178.366 176.600 0.147 0.000 0.983 150 E CA 0.917 57.396 56.400 0.131 0.000 0.818 150 E CB -0.270 29.469 29.700 0.066 0.000 0.758 150 E HN 0.240 nan 8.360 nan 0.000 0.467 151 N N 0.418 119.202 118.700 0.140 0.000 2.244 151 N HA -0.153 4.587 4.740 -0.000 0.000 0.183 151 N C 1.575 177.220 175.510 0.226 0.000 1.016 151 N CA 0.750 53.881 53.050 0.135 0.000 0.866 151 N CB -0.303 38.229 38.487 0.076 0.000 0.980 151 N HN 0.148 nan 8.380 nan 0.000 0.430 152 F N 0.256 120.290 119.950 0.139 0.000 2.206 152 F HA 0.117 4.644 4.527 -0.000 0.000 0.298 152 F C 1.872 177.805 175.800 0.222 0.000 1.090 152 F CA 0.842 58.962 58.000 0.200 0.000 1.323 152 F CB -0.072 39.049 39.000 0.201 0.000 1.028 152 F HN 0.019 nan 8.300 nan 0.000 0.492 153 I N 1.427 122.058 120.570 0.102 0.000 2.179 153 I HA -0.305 3.864 4.170 -0.000 0.000 0.242 153 I C 2.618 178.709 176.117 -0.044 0.000 1.088 153 I CA 1.674 62.955 61.300 -0.031 0.000 1.357 153 I CB -0.480 37.604 38.000 0.140 0.000 1.051 153 I HN 0.188 nan 8.210 nan 0.000 0.409 154 R N 0.392 120.918 120.500 0.044 0.000 2.115 154 R HA -0.176 4.164 4.340 -0.000 0.000 0.230 154 R C 2.341 178.675 176.300 0.057 0.000 1.111 154 R CA 1.336 57.460 56.100 0.040 0.000 0.976 154 R CB -1.010 29.327 30.300 0.062 0.000 0.870 154 R HN 0.231 nan 8.270 nan 0.000 0.445 155 F N 2.593 122.509 119.950 -0.055 0.000 2.146 155 F HA -0.053 4.473 4.527 -0.000 0.000 0.298 155 F C 2.054 177.806 175.800 -0.080 0.000 1.096 155 F CA 1.390 59.364 58.000 -0.045 0.000 1.275 155 F CB -0.265 38.738 39.000 0.004 0.000 1.008 155 F HN -0.056 nan 8.300 nan 0.000 0.480 156 S N 0.434 115.975 115.700 -0.265 0.000 2.370 156 S HA -0.225 4.245 4.470 -0.000 0.000 0.226 156 S C 1.958 176.413 174.600 -0.243 0.000 1.033 156 S CA 1.603 59.597 58.200 -0.343 0.000 1.011 156 S CB -0.356 62.569 63.200 -0.459 0.000 0.852 156 S HN 0.390 nan 8.310 nan 0.000 0.457 157 K N 1.345 121.637 120.400 -0.180 0.000 2.057 157 K HA -0.079 4.241 4.320 -0.000 0.000 0.207 157 K C 2.561 179.082 176.600 -0.131 0.000 1.049 157 K CA 1.472 57.685 56.287 -0.124 0.000 0.931 157 K CB -0.339 32.115 32.500 -0.077 0.000 0.714 157 K HN 0.482 nan 8.250 nan 0.000 0.440 158 S N 1.100 116.705 115.700 -0.158 0.000 2.440 158 S HA -0.115 4.355 4.470 -0.000 0.000 0.238 158 S C 1.654 176.126 174.600 -0.214 0.000 1.010 158 S CA 0.961 59.066 58.200 -0.158 0.000 0.972 158 S CB -0.351 62.771 63.200 -0.131 0.000 0.774 158 S HN 0.244 nan 8.310 nan 0.000 0.501 159 L N 0.652 121.712 121.223 -0.272 0.000 2.611 159 L HA 0.359 4.699 4.340 -0.000 0.000 0.229 159 L C 1.753 178.591 176.870 -0.054 0.000 1.137 159 L CA 0.300 55.015 54.840 -0.209 0.000 0.901 159 L CB -0.524 41.409 42.059 -0.209 0.000 1.098 159 L HN 0.606 nan 8.230 nan 0.000 0.456 160 G N 0.553 109.314 108.800 -0.065 0.000 2.157 160 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.239 160 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.239 160 G C 0.102 174.973 174.900 -0.048 0.000 0.982 160 G CA -0.372 44.706 45.100 -0.036 0.000 0.650 160 G HN 0.207 nan 8.290 nan 0.000 0.527 161 L N 2.371 123.553 121.223 -0.069 0.000 2.292 161 L HA 0.441 4.781 4.340 -0.000 0.000 0.284 161 L C -1.387 175.369 176.870 -0.190 0.000 1.065 161 L CA -2.029 52.711 54.840 -0.166 0.000 0.806 161 L CB 1.208 43.180 42.059 -0.145 0.000 1.175 161 L HN 0.003 nan 8.230 nan 0.000 0.431 162 P HA 0.088 nan 4.420 nan 0.000 0.277 162 P C 0.155 177.408 177.300 -0.078 0.000 1.240 162 P CA -0.434 62.566 63.100 -0.166 0.000 0.798 162 P CB 1.464 33.048 31.700 -0.193 0.000 0.979 163 E N 2.515 122.701 120.200 -0.023 0.000 2.147 163 E HA -0.272 4.078 4.350 -0.000 0.000 0.199 163 E C 1.467 178.106 176.600 0.065 0.000 1.005 163 E CA 2.100 58.514 56.400 0.023 0.000 0.810 163 E CB -0.527 29.194 29.700 0.036 0.000 0.736 163 E HN 0.480 nan 8.360 nan 0.000 0.460 164 N N -0.608 118.145 118.700 0.088 0.000 2.571 164 N HA -0.161 4.579 4.740 -0.000 0.000 0.189 164 N C 0.665 176.281 175.510 0.175 0.000 1.154 164 N CA 1.085 54.209 53.050 0.123 0.000 0.907 164 N CB -0.468 38.088 38.487 0.114 0.000 0.977 164 N HN 0.450 nan 8.380 nan 0.000 0.449 165 H N -0.692 118.355 119.070 -0.038 0.000 2.586 165 H HA 0.316 4.872 4.556 -0.000 0.000 0.273 165 H C -0.058 175.225 175.328 -0.076 0.000 0.997 165 H CA -0.377 55.635 56.048 -0.062 0.000 1.177 165 H CB 1.011 30.720 29.762 -0.089 0.000 1.471 165 H HN 0.164 nan 8.280 nan 0.000 0.538 166 I N 2.274 122.872 120.570 0.048 0.000 2.331 166 I HA 0.132 4.302 4.170 -0.000 0.000 0.292 166 I C -0.224 175.849 176.117 -0.074 0.000 0.998 166 I CA -0.496 60.777 61.300 -0.045 0.000 1.267 166 I CB 1.875 39.839 38.000 -0.061 0.000 1.386 166 I HN -0.138 nan 8.210 nan 0.000 0.476 167 V N 6.790 126.603 119.914 -0.167 0.000 2.735 167 V HA 0.553 4.673 4.120 -0.000 0.000 0.310 167 V C -1.488 174.414 176.094 -0.320 0.000 1.061 167 V CA -0.472 61.746 62.300 -0.135 0.000 0.913 167 V CB 1.996 33.797 31.823 -0.038 0.000 1.005 167 V HN 0.499 nan 8.190 nan 0.000 0.428 168 F N 5.838 125.845 119.950 0.095 0.000 2.359 168 F HA 0.601 5.128 4.527 -0.000 0.000 0.369 168 F C -2.059 173.771 175.800 0.049 0.000 1.084 168 F CA -2.049 55.995 58.000 0.073 0.000 1.096 168 F CB 1.286 40.329 39.000 0.072 0.000 1.335 168 F HN 0.403 nan 8.300 nan 0.000 0.457 169 P HA 0.016 nan 4.420 nan 0.000 0.267 169 P C -0.478 176.886 177.300 0.107 0.000 1.200 169 P CA -0.196 62.965 63.100 0.102 0.000 0.772 169 P CB 0.596 32.339 31.700 0.072 0.000 0.855 170 V N 5.071 125.033 119.914 0.081 0.000 2.521 170 V HA 0.120 4.240 4.120 -0.000 0.000 0.286 170 V C -1.902 174.217 176.094 0.043 0.000 1.034 170 V CA -1.356 60.980 62.300 0.060 0.000 1.045 170 V CB -0.001 31.852 31.823 0.051 0.000 0.974 170 V HN 0.566 nan 8.190 nan 0.000 0.480 171 P HA 0.307 nan 4.420 nan 0.000 0.268 171 P C -0.316 176.976 177.300 -0.013 0.000 1.205 171 P CA 0.154 63.244 63.100 -0.017 0.000 0.771 171 P CB 0.489 32.151 31.700 -0.063 0.000 0.858 172 I N -1.338 119.221 120.570 -0.017 0.000 3.239 172 I HA 0.503 4.673 4.170 -0.000 0.000 0.314 172 I C -0.004 176.071 176.117 -0.069 0.000 1.126 172 I CA -0.815 60.465 61.300 -0.033 0.000 0.973 172 I CB 2.317 40.311 38.000 -0.009 0.000 1.252 172 I HN 0.052 nan 8.210 nan 0.000 0.463 173 D N 0.376 120.709 120.400 -0.112 0.000 2.324 173 D HA 0.042 4.682 4.640 -0.000 0.000 0.212 173 D C 0.101 176.297 176.300 -0.173 0.000 0.984 173 D CA 0.816 54.745 54.000 -0.118 0.000 0.885 173 D CB 0.384 41.119 40.800 -0.109 0.000 0.996 173 D HN 0.548 nan 8.370 nan 0.000 0.505 174 Q N -0.148 119.449 119.800 -0.338 0.000 2.337 174 Q HA 0.128 4.468 4.340 -0.000 0.000 0.270 174 Q C 0.962 176.784 176.000 -0.297 0.000 1.002 174 Q CA 0.012 55.515 55.803 -0.501 0.000 0.888 174 Q CB 0.964 28.889 28.738 -1.355 0.000 1.222 174 Q HN 0.177 nan 8.270 nan 0.000 0.400 175 c N 0.227 118.725 118.600 -0.171 0.000 5.885 175 c HA -0.326 4.244 4.570 -0.000 0.000 0.328 175 c C 1.829 175.912 174.090 -0.012 0.000 2.433 175 c CA 1.081 57.371 56.329 -0.065 0.000 2.197 175 c CB -2.363 40.109 42.510 -0.063 0.000 3.236 175 c HN 1.030 nan 8.230 nan 0.000 0.260 176 I N -0.210 120.368 120.570 0.014 0.000 3.176 176 I HA 0.055 4.225 4.170 -0.000 0.000 0.275 176 I C 0.982 177.194 176.117 0.159 0.000 1.298 176 I CA 1.954 63.313 61.300 0.097 0.000 1.445 176 I CB -0.483 37.633 38.000 0.195 0.000 1.075 176 I HN 0.332 nan 8.210 nan 0.000 0.482 177 D N 2.377 122.840 120.400 0.104 0.000 2.358 177 D HA 0.216 4.856 4.640 -0.000 0.000 0.224 177 D C 1.413 177.750 176.300 0.060 0.000 1.123 177 D CA 0.256 54.323 54.000 0.111 0.000 0.833 177 D CB 0.243 41.082 40.800 0.065 0.000 0.946 177 D HN 0.461 nan 8.370 nan 0.000 0.505 178 G N 0.000 108.833 108.800 0.054 0.000 5.446 178 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 178 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 178 G CA 0.000 45.134 45.100 0.056 0.000 0.502 178 G HN 0.000 nan 8.290 nan 0.000 0.925