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 2cn4_1_B DATA FIRST_RESID 2 DATA SEQUENCE AFSVNYDSSF GGYSIHDYLG QWASTFGDVN HTNGNVTDAN SGGFYGGSLS DATA SEQUENCE GSQYAISSTA NQVTAFVAGG NLTYTLFNEP AHTLYGQLDS LSFGDGLSGG DATA SEQUENCE DTSPYSIQVP DVSFGGLNLS SLQAQGHDGV VHQVVYGLMS GDTGALETAL DATA SEQUENCE NGILDDYGLS VNSTFDQVAA ATA 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.638 177.584 0.091 0.000 1.274 2 A CA 0.000 52.077 52.037 0.067 0.000 0.836 2 A CB 0.000 19.021 19.000 0.034 0.000 0.831 3 F N 2.750 122.697 119.950 -0.004 0.000 2.572 3 F HA 0.518 5.048 4.527 0.004 0.000 0.370 3 F C 0.558 176.356 175.800 -0.002 0.000 1.103 3 F CA 1.201 59.197 58.000 -0.006 0.000 1.286 3 F CB 0.794 39.789 39.000 -0.007 0.000 1.105 3 F HN 0.481 nan 8.300 nan 0.000 0.583 4 S N 5.337 120.527 115.700 -0.849 0.000 2.579 4 S HA 0.772 5.245 4.470 0.004 0.000 0.272 4 S C -1.435 172.717 174.600 -0.747 0.000 1.141 4 S CA -0.910 56.917 58.200 -0.620 0.000 0.843 4 S CB 1.484 64.517 63.200 -0.278 0.000 1.122 4 S HN 0.890 nan 8.310 nan 0.000 0.468 5 V N 1.415 121.097 119.914 -0.388 0.000 2.876 5 V HA 0.706 4.829 4.120 0.004 0.000 0.312 5 V C -1.695 174.376 176.094 -0.038 0.000 1.085 5 V CA -0.672 61.505 62.300 -0.205 0.000 0.945 5 V CB 2.047 33.810 31.823 -0.100 0.000 1.017 5 V HN 1.014 nan 8.190 nan 0.000 0.428 6 N N 3.999 122.692 118.700 -0.013 0.000 2.225 6 N HA 0.689 5.431 4.740 0.004 0.000 0.298 6 N C -1.833 173.717 175.510 0.066 0.000 1.076 6 N CA -0.143 52.882 53.050 -0.041 0.000 0.792 6 N CB 2.183 40.605 38.487 -0.108 0.000 1.498 6 N HN 0.778 nan 8.380 nan 0.000 0.474 7 Y N -2.052 118.195 120.300 -0.088 0.000 2.592 7 Y HA 0.366 4.918 4.550 0.004 0.000 0.334 7 Y C -0.753 175.153 175.900 0.010 0.000 1.136 7 Y CA -1.253 56.806 58.100 -0.067 0.000 1.042 7 Y CB 0.686 39.105 38.460 -0.068 0.000 1.325 7 Y HN 0.254 nan 8.280 nan 0.000 0.457 8 D N 1.576 122.105 120.400 0.215 0.000 2.455 8 D HA 0.003 4.646 4.640 0.004 0.000 0.241 8 D C 1.219 177.621 176.300 0.169 0.000 1.138 8 D CA 1.109 55.190 54.000 0.136 0.000 0.877 8 D CB 1.621 42.525 40.800 0.173 0.000 1.187 8 D HN 0.829 nan 8.370 nan 0.000 0.451 9 S N 2.076 117.790 115.700 0.024 0.000 2.402 9 S HA -0.250 4.222 4.470 0.004 0.000 0.233 9 S C 1.917 176.551 174.600 0.056 0.000 1.030 9 S CA 1.508 59.747 58.200 0.065 0.000 1.003 9 S CB -0.505 62.691 63.200 -0.008 0.000 0.813 9 S HN 0.540 nan 8.310 nan 0.000 0.477 10 S N 0.923 116.552 115.700 -0.118 0.000 2.465 10 S HA -0.005 4.468 4.470 0.004 0.000 0.241 10 S C 1.206 175.586 174.600 -0.366 0.000 1.000 10 S CA 0.765 58.796 58.200 -0.281 0.000 0.964 10 S CB -1.013 61.905 63.200 -0.470 0.000 0.763 10 S HN 0.646 nan 8.310 nan 0.000 0.512 11 F N 1.709 121.634 119.950 -0.043 0.000 2.727 11 F HA 0.386 4.915 4.527 0.003 0.000 0.302 11 F C 2.441 178.215 175.800 -0.043 0.000 1.097 11 F CA -0.283 57.596 58.000 -0.202 0.000 1.330 11 F CB -0.393 38.401 39.000 -0.343 0.000 1.084 11 F HN 0.303 nan 8.300 nan 0.000 0.578 12 G N 0.668 109.583 108.800 0.192 0.000 2.505 12 G HA2 -0.275 3.688 3.960 0.004 0.000 0.220 12 G HA3 -0.275 3.688 3.960 0.004 0.000 0.220 12 G C 1.914 176.862 174.900 0.079 0.000 1.145 12 G CA 1.079 46.245 45.100 0.109 0.000 0.761 12 G HN 0.481 nan 8.290 nan 0.000 0.571 13 G N -1.398 107.507 108.800 0.174 0.000 3.042 13 G HA2 0.289 4.251 3.960 0.004 0.000 0.212 13 G HA3 0.289 4.251 3.960 0.004 0.000 0.212 13 G C 0.160 175.175 174.900 0.191 0.000 1.166 13 G CA -0.652 44.537 45.100 0.148 0.000 0.767 13 G HN 0.408 nan 8.290 nan 0.000 0.546 14 Y N 1.856 122.201 120.300 0.075 0.000 2.411 14 Y HA 0.276 4.829 4.550 0.004 0.000 0.333 14 Y C 1.355 177.288 175.900 0.056 0.000 1.186 14 Y CA -0.500 57.666 58.100 0.109 0.000 1.381 14 Y CB 1.051 39.649 38.460 0.231 0.000 1.273 14 Y HN 0.115 nan 8.280 nan 0.000 0.546 15 S N 2.552 118.356 115.700 0.173 0.000 2.592 15 S HA 0.177 4.649 4.470 0.004 0.000 0.271 15 S C 0.998 175.706 174.600 0.180 0.000 1.326 15 S CA -0.693 57.590 58.200 0.138 0.000 1.024 15 S CB 0.653 63.924 63.200 0.118 0.000 0.921 15 S HN 0.724 nan 8.310 nan 0.000 0.527 16 I N 1.283 121.934 120.570 0.135 0.000 2.163 16 I HA -0.237 3.935 4.170 0.004 0.000 0.243 16 I C 2.697 178.932 176.117 0.197 0.000 1.085 16 I CA 1.986 63.369 61.300 0.139 0.000 1.347 16 I CB -0.613 37.445 38.000 0.096 0.000 1.044 16 I HN 0.912 nan 8.210 nan 0.000 0.408 17 H N 0.895 120.014 119.070 0.081 0.000 2.353 17 H HA -0.230 4.329 4.556 0.005 0.000 0.298 17 H C 1.597 176.976 175.328 0.084 0.000 1.103 17 H CA 2.074 58.162 56.048 0.065 0.000 1.293 17 H CB 0.146 29.932 29.762 0.040 0.000 1.372 17 H HN 0.315 nan 8.280 nan 0.000 0.501 18 D N -0.305 120.089 120.400 -0.012 0.000 2.149 18 D HA -0.128 4.514 4.640 0.004 0.000 0.201 18 D C 1.958 178.312 176.300 0.089 0.000 0.972 18 D CA 0.719 54.679 54.000 -0.067 0.000 0.835 18 D CB -0.599 40.193 40.800 -0.013 0.000 0.966 18 D HN 0.456 nan 8.370 nan 0.000 0.476 19 Y N 1.516 121.906 120.300 0.150 0.000 2.114 19 Y HA -0.159 4.393 4.550 0.003 0.000 0.284 19 Y C 2.093 178.025 175.900 0.052 0.000 1.143 19 Y CA 1.443 59.600 58.100 0.095 0.000 1.135 19 Y CB -0.467 37.927 38.460 -0.109 0.000 0.980 19 Y HN -0.105 nan 8.280 nan 0.000 0.499 20 L N -0.319 120.873 121.223 -0.051 0.000 2.131 20 L HA -0.146 4.196 4.340 0.004 0.000 0.210 20 L C 2.686 179.531 176.870 -0.042 0.000 1.092 20 L CA 1.105 55.908 54.840 -0.062 0.000 0.759 20 L CB -1.148 40.943 42.059 0.053 0.000 0.903 20 L HN 0.440 nan 8.230 nan 0.000 0.435 21 G N -0.851 107.887 108.800 -0.103 0.000 2.421 21 G HA2 -0.310 3.653 3.960 0.004 0.000 0.216 21 G HA3 -0.310 3.653 3.960 0.004 0.000 0.216 21 G C 1.499 176.354 174.900 -0.075 0.000 1.171 21 G CA 0.596 45.635 45.100 -0.102 0.000 0.775 21 G HN 0.381 nan 8.290 nan 0.000 0.543 22 Q N -1.030 118.706 119.800 -0.108 0.000 2.119 22 Q HA -0.148 4.195 4.340 0.004 0.000 0.201 22 Q C 2.219 178.143 176.000 -0.127 0.000 0.972 22 Q CA 1.331 57.080 55.803 -0.090 0.000 0.847 22 Q CB -0.285 28.437 28.738 -0.027 0.000 0.903 22 Q HN 0.627 nan 8.270 nan 0.000 0.433 23 W N 0.799 121.832 121.300 -0.444 0.000 2.354 23 W HA -0.167 4.496 4.660 0.004 0.000 0.315 23 W C 2.153 178.606 176.519 -0.110 0.000 1.206 23 W CA 2.437 59.578 57.345 -0.340 0.000 1.290 23 W CB -0.464 28.700 29.460 -0.493 0.000 1.152 23 W HN 0.225 nan 8.180 nan 0.000 0.489 24 A N -0.078 122.800 122.820 0.098 0.000 1.930 24 A HA -0.209 4.114 4.320 0.004 0.000 0.217 24 A C 2.090 179.618 177.584 -0.094 0.000 1.175 24 A CA 2.466 54.508 52.037 0.009 0.000 0.627 24 A CB -1.486 17.621 19.000 0.177 0.000 0.815 24 A HN 0.406 nan 8.150 nan 0.000 0.443 25 S N -1.251 114.402 115.700 -0.078 0.000 2.453 25 S HA -0.079 4.394 4.470 0.004 0.000 0.231 25 S C 1.688 176.223 174.600 -0.108 0.000 1.005 25 S CA 1.725 59.883 58.200 -0.070 0.000 0.949 25 S CB -0.674 62.498 63.200 -0.046 0.000 0.774 25 S HN 0.456 nan 8.310 nan 0.000 0.510 26 T N 0.965 115.420 114.554 -0.165 0.000 2.937 26 T HA 0.195 4.547 4.350 0.004 0.000 0.260 26 T C 1.184 175.729 174.700 -0.258 0.000 1.051 26 T CA 0.757 62.746 62.100 -0.185 0.000 1.141 26 T CB -0.457 68.310 68.868 -0.169 0.000 0.879 26 T HN 0.471 nan 8.240 nan 0.000 0.459 27 F N 1.968 121.562 119.950 -0.592 0.000 2.146 27 F HA 0.204 4.734 4.527 0.005 0.000 0.298 27 F C 1.652 177.243 175.800 -0.349 0.000 1.096 27 F CA 1.212 58.823 58.000 -0.649 0.000 1.275 27 F CB -0.528 37.697 39.000 -1.291 0.000 1.008 27 F HN 0.377 nan 8.300 nan 0.000 0.480 28 G N 0.042 108.760 108.800 -0.136 0.000 2.512 28 G HA2 -0.284 3.678 3.960 0.004 0.000 0.254 28 G HA3 -0.284 3.678 3.960 0.004 0.000 0.254 28 G C -1.159 173.757 174.900 0.027 0.000 1.199 28 G CA 0.050 45.092 45.100 -0.096 0.000 0.941 28 G HN 0.493 nan 8.290 nan 0.000 0.569 29 D N -0.791 119.596 120.400 -0.023 0.000 2.620 29 D HA 0.518 5.161 4.640 0.004 0.000 0.252 29 D C 1.052 177.350 176.300 -0.004 0.000 1.207 29 D CA -0.017 54.017 54.000 0.056 0.000 0.884 29 D CB 1.646 42.476 40.800 0.050 0.000 1.262 29 D HN 0.471 nan 8.370 nan 0.000 0.552 30 V N 4.057 124.003 119.914 0.053 0.000 2.913 30 V HA -0.120 4.003 4.120 0.004 0.000 0.260 30 V C 0.862 176.993 176.094 0.061 0.000 1.098 30 V CA 1.247 63.561 62.300 0.023 0.000 1.121 30 V CB -1.205 30.688 31.823 0.117 0.000 0.714 30 V HN 0.873 nan 8.190 nan 0.000 0.487 31 N N 0.439 119.187 118.700 0.081 0.000 2.738 31 N HA -0.281 4.462 4.740 0.004 0.000 0.249 31 N C -0.015 175.544 175.510 0.082 0.000 1.047 31 N CA 0.821 53.911 53.050 0.066 0.000 0.707 31 N CB -2.085 36.415 38.487 0.022 0.000 0.937 31 N HN 0.779 nan 8.380 nan 0.000 0.545 32 H N 0.197 119.295 119.070 0.046 0.000 3.045 32 H HA 0.362 4.920 4.556 0.004 0.000 0.254 32 H C 0.260 175.612 175.328 0.041 0.000 1.747 32 H CA 1.044 57.121 56.048 0.048 0.000 1.444 32 H CB -0.195 29.606 29.762 0.065 0.000 1.778 32 H HN 0.366 nan 8.280 nan 0.000 0.544 33 T N 0.399 114.903 114.554 -0.084 0.000 2.887 33 T HA 0.272 4.625 4.350 0.004 0.000 0.292 33 T C -0.034 174.613 174.700 -0.089 0.000 1.087 33 T CA -1.409 60.663 62.100 -0.047 0.000 1.009 33 T CB 0.985 69.853 68.868 0.001 0.000 1.203 33 T HN 0.297 nan 8.240 nan 0.000 0.518 34 N N 0.867 119.538 118.700 -0.049 0.000 2.365 34 N HA 0.347 5.090 4.740 0.004 0.000 0.265 34 N C 1.527 177.009 175.510 -0.046 0.000 1.288 34 N CA 1.762 54.784 53.050 -0.047 0.000 0.869 34 N CB 0.180 38.654 38.487 -0.023 0.000 1.071 34 N HN 1.229 nan 8.380 nan 0.000 0.480 35 G N 2.608 111.375 108.800 -0.055 0.000 2.217 35 G HA2 -0.324 3.638 3.960 0.004 0.000 0.246 35 G HA3 -0.324 3.638 3.960 0.004 0.000 0.246 35 G C 0.636 175.507 174.900 -0.048 0.000 0.990 35 G CA 0.249 45.323 45.100 -0.044 0.000 0.627 35 G HN 0.633 nan 8.290 nan 0.000 0.522 36 N N -0.565 118.096 118.700 -0.065 0.000 2.187 36 N HA 0.396 5.138 4.740 0.004 0.000 0.212 36 N C -0.133 175.328 175.510 -0.082 0.000 1.152 36 N CA 0.149 53.164 53.050 -0.059 0.000 0.872 36 N CB 1.606 40.067 38.487 -0.044 0.000 1.025 36 N HN 0.272 nan 8.380 nan 0.000 0.514 37 V N 1.609 121.447 119.914 -0.126 0.000 2.364 37 V HA 0.366 4.489 4.120 0.004 0.000 0.272 37 V C 0.603 176.665 176.094 -0.053 0.000 1.036 37 V CA -0.291 61.918 62.300 -0.152 0.000 0.880 37 V CB 0.708 32.332 31.823 -0.332 0.000 0.991 37 V HN 0.290 nan 8.190 nan 0.000 0.460 38 T N -0.002 114.548 114.554 -0.007 0.000 2.633 38 T HA 0.344 4.696 4.350 0.004 0.000 0.262 38 T C 0.582 175.315 174.700 0.054 0.000 0.920 38 T CA -0.560 61.552 62.100 0.020 0.000 1.062 38 T CB 1.349 70.225 68.868 0.014 0.000 1.390 38 T HN 0.369 nan 8.240 nan 0.000 0.549 39 D N 0.371 120.804 120.400 0.056 0.000 2.219 39 D HA 0.045 4.688 4.640 0.004 0.000 0.205 39 D C 2.141 178.481 176.300 0.066 0.000 0.970 39 D CA 1.243 55.286 54.000 0.071 0.000 0.851 39 D CB -0.480 40.361 40.800 0.067 0.000 0.943 39 D HN 0.675 nan 8.370 nan 0.000 0.488 40 A N 1.545 124.394 122.820 0.048 0.000 2.121 40 A HA -0.143 4.179 4.320 0.004 0.000 0.218 40 A C 1.381 178.992 177.584 0.044 0.000 1.154 40 A CA 1.203 53.262 52.037 0.036 0.000 0.679 40 A CB -0.159 18.851 19.000 0.017 0.000 0.795 40 A HN 0.299 nan 8.150 nan 0.000 0.458 41 N N -1.575 117.171 118.700 0.076 0.000 2.307 41 N HA -0.017 4.725 4.740 0.004 0.000 0.248 41 N C 0.644 176.296 175.510 0.237 0.000 1.322 41 N CA 0.849 53.971 53.050 0.119 0.000 0.861 41 N CB -0.644 37.901 38.487 0.097 0.000 1.303 41 N HN 0.247 nan 8.380 nan 0.000 0.498 42 S N -0.860 114.959 115.700 0.198 0.000 2.458 42 S HA 0.386 4.859 4.470 0.004 0.000 0.223 42 S C 1.231 175.891 174.600 0.100 0.000 1.019 42 S CA 0.614 58.962 58.200 0.248 0.000 0.937 42 S CB -0.424 62.897 63.200 0.202 0.000 0.788 42 S HN 0.762 nan 8.310 nan 0.000 0.511 43 G N 0.049 108.890 108.800 0.067 0.000 2.698 43 G HA2 0.310 4.272 3.960 0.004 0.000 0.233 43 G HA3 0.310 4.272 3.960 0.004 0.000 0.233 43 G C -0.035 174.862 174.900 -0.005 0.000 1.352 43 G CA -0.386 44.716 45.100 0.002 0.000 0.879 43 G HN 1.632 nan 8.290 nan 0.000 0.567 44 G N -2.276 106.469 108.800 -0.091 0.000 2.677 44 G HA2 0.744 4.707 3.960 0.004 0.000 0.291 44 G HA3 0.744 4.707 3.960 0.004 0.000 0.291 44 G C -1.327 173.464 174.900 -0.181 0.000 1.435 44 G CA -0.560 44.522 45.100 -0.030 0.000 0.826 44 G HN 0.870 nan 8.290 nan 0.000 0.491 45 F N -0.316 119.713 119.950 0.131 0.000 2.523 45 F HA 0.677 5.207 4.527 0.005 0.000 0.329 45 F C -0.262 175.656 175.800 0.196 0.000 1.061 45 F CA -0.660 57.423 58.000 0.138 0.000 0.967 45 F CB 2.368 41.430 39.000 0.103 0.000 1.218 45 F HN 0.553 nan 8.300 nan 0.000 0.480 46 Y N 0.014 120.473 120.300 0.264 0.000 2.446 46 Y HA 0.558 5.110 4.550 0.004 0.000 0.345 46 Y C 0.403 176.396 175.900 0.156 0.000 0.984 46 Y CA -0.437 57.763 58.100 0.166 0.000 1.058 46 Y CB 2.108 40.617 38.460 0.081 0.000 1.220 46 Y HN 0.778 nan 8.280 nan 0.000 0.455 47 G N 2.468 110.811 108.800 -0.762 0.000 2.175 47 G HA2 -0.180 3.782 3.960 0.004 0.000 0.244 47 G HA3 -0.180 3.782 3.960 0.004 0.000 0.244 47 G C 0.235 174.978 174.900 -0.262 0.000 0.982 47 G CA 0.021 44.668 45.100 -0.755 0.000 0.641 47 G HN 1.317 nan 8.290 nan 0.000 0.527 48 G N -0.771 107.960 108.800 -0.115 0.000 2.521 48 G HA2 0.688 4.650 3.960 0.004 0.000 0.323 48 G HA3 0.688 4.650 3.960 0.004 0.000 0.323 48 G C -0.209 174.663 174.900 -0.046 0.000 1.211 48 G CA 0.564 45.624 45.100 -0.066 0.000 0.979 48 G HN 0.695 nan 8.290 nan 0.000 0.490 49 S N -1.619 114.054 115.700 -0.047 0.000 2.704 49 S HA 0.710 5.182 4.470 0.004 0.000 0.305 49 S C -0.571 174.032 174.600 0.005 0.000 1.107 49 S CA -0.519 57.661 58.200 -0.033 0.000 0.993 49 S CB 1.051 64.237 63.200 -0.024 0.000 1.110 49 S HN 0.397 nan 8.310 nan 0.000 0.534 50 L N 2.255 123.510 121.223 0.053 0.000 2.346 50 L HA 0.673 5.015 4.340 0.004 0.000 0.276 50 L C -0.225 176.682 176.870 0.061 0.000 1.006 50 L CA -0.483 54.410 54.840 0.088 0.000 0.817 50 L CB 1.906 44.074 42.059 0.182 0.000 1.272 50 L HN 0.745 nan 8.230 nan 0.000 0.421 51 S N 0.907 116.627 115.700 0.032 0.000 2.697 51 S HA 1.024 5.496 4.470 0.004 0.000 0.289 51 S C -0.474 174.142 174.600 0.027 0.000 1.149 51 S CA -0.437 57.766 58.200 0.005 0.000 0.850 51 S CB 2.622 65.803 63.200 -0.030 0.000 1.151 51 S HN 0.979 nan 8.310 nan 0.000 0.491 52 G N -0.203 108.609 108.800 0.020 0.000 2.328 52 G HA2 0.431 4.393 3.960 0.004 0.000 0.295 52 G HA3 0.431 4.393 3.960 0.004 0.000 0.295 52 G C 0.030 174.951 174.900 0.035 0.000 1.413 52 G CA -0.022 45.101 45.100 0.039 0.000 0.817 52 G HN 1.456 nan 8.290 nan 0.000 0.546 53 S N -1.399 114.326 115.700 0.041 0.000 2.558 53 S HA 0.312 4.784 4.470 0.004 0.000 0.217 53 S C 0.620 175.260 174.600 0.067 0.000 0.975 53 S CA 0.544 58.768 58.200 0.041 0.000 0.912 53 S CB 0.112 63.330 63.200 0.029 0.000 0.776 53 S HN 0.594 nan 8.310 nan 0.000 0.526 54 Q N -0.400 119.462 119.800 0.102 0.000 2.377 54 Q HA 0.489 4.831 4.340 0.004 0.000 0.279 54 Q C -2.172 173.937 176.000 0.181 0.000 1.049 54 Q CA -0.778 55.108 55.803 0.137 0.000 0.825 54 Q CB 2.238 31.087 28.738 0.186 0.000 1.401 54 Q HN 0.453 nan 8.270 nan 0.000 0.404 55 Y N 0.676 120.959 120.300 -0.028 0.000 2.409 55 Y HA 0.798 5.350 4.550 0.004 0.000 0.343 55 Y C -1.570 174.103 175.900 -0.379 0.000 0.973 55 Y CA -0.524 57.491 58.100 -0.141 0.000 1.064 55 Y CB 1.666 40.059 38.460 -0.111 0.000 1.207 55 Y HN 0.737 nan 8.280 nan 0.000 0.452 56 A N 6.359 128.309 122.820 -1.451 0.000 2.539 56 A HA 0.843 5.165 4.320 0.004 0.000 0.296 56 A C -2.075 174.636 177.584 -1.455 0.000 1.073 56 A CA -0.738 50.418 52.037 -1.468 0.000 0.700 56 A CB 1.519 19.568 19.000 -1.586 0.000 1.296 56 A HN 0.886 nan 8.150 nan 0.000 0.405 57 I N 0.262 120.144 120.570 -1.147 0.000 2.842 57 I HA 0.487 4.659 4.170 0.004 0.000 0.297 57 I C -0.815 175.023 176.117 -0.465 0.000 1.380 57 I CA -0.089 60.773 61.300 -0.730 0.000 1.018 57 I CB 2.285 39.922 38.000 -0.606 0.000 1.311 57 I HN 0.646 nan 8.210 nan 0.000 0.439 58 S N 3.060 118.599 115.700 -0.268 0.000 2.638 58 S HA 0.410 4.882 4.470 0.004 0.000 0.298 58 S C -0.467 174.089 174.600 -0.072 0.000 1.111 58 S CA -0.461 57.654 58.200 -0.142 0.000 1.027 58 S CB 1.766 64.901 63.200 -0.107 0.000 1.064 58 S HN 0.633 nan 8.310 nan 0.000 0.525 59 S N 1.043 116.727 115.700 -0.026 0.000 2.549 59 S HA 0.100 4.572 4.470 0.004 0.000 0.283 59 S C 1.472 176.065 174.600 -0.011 0.000 1.320 59 S CA 0.017 58.216 58.200 -0.002 0.000 1.058 59 S CB 0.238 63.446 63.200 0.013 0.000 0.882 59 S HN 0.838 nan 8.310 nan 0.000 0.498 60 T N 2.778 117.329 114.554 -0.005 0.000 3.043 60 T HA 0.167 4.519 4.350 0.004 0.000 0.263 60 T C 1.806 176.506 174.700 -0.000 0.000 1.094 60 T CA 0.562 62.660 62.100 -0.004 0.000 1.127 60 T CB -0.324 68.544 68.868 0.000 0.000 0.905 60 T HN 0.625 nan 8.240 nan 0.000 0.490 61 A N 3.600 126.422 122.820 0.003 0.000 1.832 61 A HA -0.032 4.291 4.320 0.004 0.000 0.214 61 A C 2.190 179.776 177.584 0.002 0.000 1.204 61 A CA 1.582 53.621 52.037 0.003 0.000 0.606 61 A CB -0.678 18.325 19.000 0.005 0.000 0.849 61 A HN 0.670 nan 8.150 nan 0.000 0.445 62 N N -1.367 117.334 118.700 0.003 0.000 2.236 62 N HA 0.044 4.787 4.740 0.004 0.000 0.196 62 N C 0.250 175.759 175.510 -0.002 0.000 1.114 62 N CA 0.698 53.749 53.050 0.001 0.000 0.859 62 N CB -0.204 38.285 38.487 0.004 0.000 0.982 62 N HN 0.576 nan 8.380 nan 0.000 0.493 63 Q N -1.485 118.312 119.800 -0.005 0.000 2.439 63 Q HA -0.179 4.164 4.340 0.004 0.000 0.247 63 Q C -0.132 175.860 176.000 -0.014 0.000 0.899 63 Q CA 0.947 56.743 55.803 -0.012 0.000 1.201 63 Q CB -1.760 26.972 28.738 -0.010 0.000 1.608 63 Q HN 0.373 nan 8.270 nan 0.000 0.563 64 V N -1.988 117.921 119.914 -0.008 0.000 3.279 64 V HA 0.014 4.137 4.120 0.004 0.000 0.213 64 V C 0.857 176.952 176.094 0.001 0.000 1.335 64 V CA 1.132 63.428 62.300 -0.006 0.000 1.317 64 V CB 0.778 32.600 31.823 -0.001 0.000 1.209 64 V HN 0.240 nan 8.190 nan 0.000 0.525 65 T N 2.546 117.111 114.554 0.018 0.000 2.934 65 T HA 0.504 4.857 4.350 0.004 0.000 0.306 65 T C -0.126 174.603 174.700 0.049 0.000 1.042 65 T CA 0.928 63.056 62.100 0.047 0.000 1.145 65 T CB 0.529 69.434 68.868 0.061 0.000 0.982 65 T HN 0.758 nan 8.240 nan 0.000 0.544 66 A N 2.453 125.324 122.820 0.084 0.000 2.612 66 A HA 0.785 5.108 4.320 0.004 0.000 0.293 66 A C -1.276 176.382 177.584 0.123 0.000 1.075 66 A CA -1.148 50.902 52.037 0.021 0.000 0.680 66 A CB 1.274 20.221 19.000 -0.089 0.000 1.279 66 A HN 0.843 nan 8.150 nan 0.000 0.411 67 F N -0.722 119.150 119.950 -0.131 0.000 2.629 67 F HA 0.882 5.412 4.527 0.004 0.000 0.316 67 F C -1.284 174.331 175.800 -0.308 0.000 1.081 67 F CA -1.265 56.568 58.000 -0.277 0.000 0.954 67 F CB 1.669 40.432 39.000 -0.394 0.000 1.337 67 F HN 0.379 nan 8.300 nan 0.000 0.474 68 V N 2.067 121.874 119.914 -0.178 0.000 2.525 68 V HA 0.761 4.883 4.120 0.004 0.000 0.299 68 V C -0.337 175.759 176.094 0.003 0.000 1.034 68 V CA -0.756 61.419 62.300 -0.208 0.000 0.863 68 V CB 1.129 32.864 31.823 -0.148 0.000 0.999 68 V HN 1.179 nan 8.190 nan 0.000 0.423 69 A N 3.538 126.409 122.820 0.086 0.000 2.290 69 A HA 0.874 5.197 4.320 0.004 0.000 0.310 69 A C 0.396 178.038 177.584 0.095 0.000 1.202 69 A CA 0.051 52.177 52.037 0.149 0.000 0.837 69 A CB 0.988 20.146 19.000 0.263 0.000 1.139 69 A HN 1.100 nan 8.150 nan 0.000 0.509 70 G N 0.097 108.944 108.800 0.077 0.000 2.453 70 G HA2 0.759 4.721 3.960 0.004 0.000 0.323 70 G HA3 0.759 4.721 3.960 0.004 0.000 0.323 70 G C 0.109 175.046 174.900 0.061 0.000 1.198 70 G CA -0.010 45.130 45.100 0.067 0.000 0.959 70 G HN 1.848 nan 8.290 nan 0.000 0.482 71 G N -0.027 108.803 108.800 0.050 0.000 2.480 71 G HA2 0.116 4.079 3.960 0.004 0.000 0.109 71 G HA3 0.116 4.079 3.960 0.004 0.000 0.109 71 G C -1.157 173.759 174.900 0.027 0.000 1.172 71 G CA -0.342 44.782 45.100 0.039 0.000 1.091 71 G HN 0.940 nan 8.290 nan 0.000 0.464 72 N N 0.426 119.134 118.700 0.013 0.000 2.540 72 N HA 0.602 5.345 4.740 0.004 0.000 0.275 72 N C -1.108 174.374 175.510 -0.047 0.000 1.053 72 N CA -0.432 52.613 53.050 -0.009 0.000 0.876 72 N CB 0.838 39.322 38.487 -0.005 0.000 1.284 72 N HN 0.448 nan 8.380 nan 0.000 0.518 73 L N 1.913 123.100 121.223 -0.060 0.000 2.362 73 L HA 0.610 4.952 4.340 0.004 0.000 0.271 73 L C -0.384 176.380 176.870 -0.177 0.000 1.002 73 L CA -0.664 54.108 54.840 -0.113 0.000 0.818 73 L CB 2.342 44.379 42.059 -0.037 0.000 1.298 73 L HN 0.365 nan 8.230 nan 0.000 0.420 74 T N 0.414 114.756 114.554 -0.353 0.000 2.916 74 T HA 0.425 4.778 4.350 0.004 0.000 0.298 74 T C -1.713 172.877 174.700 -0.183 0.000 1.031 74 T CA -0.514 61.374 62.100 -0.354 0.000 0.993 74 T CB 1.657 70.122 68.868 -0.672 0.000 1.045 74 T HN 0.343 nan 8.240 nan 0.000 0.454 75 Y N 2.062 122.283 120.300 -0.130 0.000 2.331 75 Y HA 0.384 4.937 4.550 0.003 0.000 0.334 75 Y C 1.492 177.391 175.900 -0.002 0.000 0.960 75 Y CA -1.061 57.013 58.100 -0.043 0.000 1.130 75 Y CB 1.472 39.889 38.460 -0.071 0.000 1.164 75 Y HN 0.758 nan 8.280 nan 0.000 0.458 76 T N 3.612 117.956 114.554 -0.349 0.000 3.007 76 T HA -0.068 4.284 4.350 0.004 0.000 0.270 76 T C 1.409 175.752 174.700 -0.593 0.000 1.107 76 T CA 1.110 63.010 62.100 -0.334 0.000 1.118 76 T CB -0.167 68.563 68.868 -0.231 0.000 0.889 76 T HN 0.801 nan 8.240 nan 0.000 0.506 77 L N 0.038 120.529 121.223 -1.219 0.000 5.323 77 L HA -0.309 4.034 4.340 0.004 0.000 0.053 77 L C 1.100 177.277 176.870 -1.156 0.000 3.097 77 L CA 2.372 56.558 54.840 -1.090 0.000 1.447 77 L CB -1.411 40.380 42.059 -0.446 0.000 2.992 77 L HN 0.309 nan 8.230 nan 0.000 0.968 78 F N 0.455 120.162 119.950 -0.404 0.000 2.727 78 F HA 0.240 4.770 4.527 0.004 0.000 0.302 78 F C 1.087 176.739 175.800 -0.245 0.000 1.097 78 F CA -0.266 57.542 58.000 -0.319 0.000 1.330 78 F CB -0.164 38.769 39.000 -0.112 0.000 1.084 78 F HN 0.241 nan 8.300 nan 0.000 0.578 79 N N 1.498 120.119 118.700 -0.133 0.000 2.525 79 N HA 0.059 4.802 4.740 0.004 0.000 0.271 79 N C 0.125 175.548 175.510 -0.145 0.000 1.194 79 N CA -0.011 52.969 53.050 -0.117 0.000 0.964 79 N CB 0.608 39.026 38.487 -0.115 0.000 1.126 79 N HN 0.087 nan 8.380 nan 0.000 0.452 80 E N 1.288 121.425 120.200 -0.106 0.000 2.349 80 E HA 0.279 4.631 4.350 0.004 0.000 0.265 80 E C -2.030 174.491 176.600 -0.131 0.000 1.064 80 E CA -1.537 54.796 56.400 -0.112 0.000 0.886 80 E CB 0.109 29.759 29.700 -0.083 0.000 1.036 80 E HN 0.346 nan 8.360 nan 0.000 0.413 81 P HA 0.108 nan 4.420 nan 0.000 0.271 81 P C -0.697 176.513 177.300 -0.150 0.000 1.226 81 P CA -0.178 62.830 63.100 -0.153 0.000 0.765 81 P CB 0.464 32.055 31.700 -0.182 0.000 0.835 82 A N 3.983 126.720 122.820 -0.138 0.000 2.498 82 A HA 0.063 4.386 4.320 0.004 0.000 0.239 82 A C 0.571 178.118 177.584 -0.062 0.000 1.068 82 A CA 0.004 51.926 52.037 -0.191 0.000 0.766 82 A CB -0.793 18.153 19.000 -0.090 0.000 1.003 82 A HN 0.771 nan 8.150 nan 0.000 0.497 83 H N 0.038 118.991 119.070 -0.194 0.000 2.604 83 H HA -0.124 4.434 4.556 0.004 0.000 0.321 83 H C -0.376 175.019 175.328 0.112 0.000 1.132 83 H CA 1.252 57.206 56.048 -0.158 0.000 1.129 83 H CB -2.173 27.618 29.762 0.049 0.000 1.526 83 H HN 0.621 nan 8.280 nan 0.000 0.415 84 T N 1.830 116.420 114.554 0.060 0.000 2.770 84 T HA 0.409 4.762 4.350 0.004 0.000 0.283 84 T C 0.496 175.438 174.700 0.403 0.000 0.988 84 T CA -0.735 61.500 62.100 0.225 0.000 0.957 84 T CB 1.874 70.797 68.868 0.091 0.000 0.930 84 T HN 0.195 nan 8.240 nan 0.000 0.443 85 L N 6.274 127.836 121.223 0.564 0.000 2.265 85 L HA 0.612 4.954 4.340 0.004 0.000 0.288 85 L C -0.844 176.220 176.870 0.324 0.000 1.058 85 L CA -0.283 54.768 54.840 0.352 0.000 0.809 85 L CB -0.271 41.866 42.059 0.131 0.000 1.179 85 L HN 0.710 nan 8.230 nan 0.000 0.429 86 Y N 3.492 123.857 120.300 0.108 0.000 2.669 86 Y HA 0.987 5.539 4.550 0.004 0.000 0.335 86 Y C 0.271 176.205 175.900 0.057 0.000 1.116 86 Y CA -0.402 57.742 58.100 0.074 0.000 1.081 86 Y CB 1.044 39.533 38.460 0.048 0.000 1.297 86 Y HN 0.905 nan 8.280 nan 0.000 0.484 87 G N 0.641 109.532 108.800 0.151 0.000 2.358 87 G HA2 0.035 3.998 3.960 0.004 0.000 0.198 87 G HA3 0.035 3.998 3.960 0.004 0.000 0.198 87 G C -1.642 173.295 174.900 0.062 0.000 1.220 87 G CA -0.629 44.498 45.100 0.043 0.000 1.187 87 G HN 0.742 nan 8.290 nan 0.000 0.544 88 Q N 0.110 119.927 119.800 0.029 0.000 2.322 88 Q HA 0.632 4.974 4.340 0.004 0.000 0.265 88 Q C -1.203 174.819 176.000 0.037 0.000 0.985 88 Q CA -0.712 55.115 55.803 0.040 0.000 0.849 88 Q CB 1.697 30.457 28.738 0.036 0.000 1.274 88 Q HN 0.689 nan 8.270 nan 0.000 0.449 89 L N 4.323 125.573 121.223 0.045 0.000 2.262 89 L HA 0.312 4.655 4.340 0.004 0.000 0.288 89 L C 0.201 177.102 176.870 0.052 0.000 1.035 89 L CA 0.328 55.197 54.840 0.049 0.000 0.820 89 L CB 0.842 42.930 42.059 0.048 0.000 1.204 89 L HN 0.502 nan 8.230 nan 0.000 0.424 90 D N 1.076 121.510 120.400 0.056 0.000 2.323 90 D HA 0.122 4.764 4.640 0.004 0.000 0.218 90 D C 0.260 176.608 176.300 0.080 0.000 0.973 90 D CA 0.878 54.916 54.000 0.062 0.000 0.890 90 D CB 0.575 41.408 40.800 0.055 0.000 1.011 90 D HN 0.555 nan 8.370 nan 0.000 0.499 91 S N -0.327 115.422 115.700 0.083 0.000 2.588 91 S HA 0.674 5.147 4.470 0.004 0.000 0.275 91 S C -1.362 173.296 174.600 0.098 0.000 1.130 91 S CA -0.818 57.444 58.200 0.104 0.000 0.855 91 S CB 2.511 65.760 63.200 0.081 0.000 1.116 91 S HN -0.068 nan 8.310 nan 0.000 0.472 92 L N 2.235 123.533 121.223 0.125 0.000 2.596 92 L HA 0.593 4.936 4.340 0.004 0.000 0.265 92 L C -0.886 175.961 176.870 -0.037 0.000 0.962 92 L CA -0.032 54.825 54.840 0.028 0.000 0.891 92 L CB 1.837 43.964 42.059 0.113 0.000 1.248 92 L HN 1.017 nan 8.230 nan 0.000 0.410 93 S N 3.133 118.703 115.700 -0.216 0.000 2.482 93 S HA 0.852 5.324 4.470 0.004 0.000 0.303 93 S C -0.702 173.694 174.600 -0.339 0.000 1.091 93 S CA -0.602 57.500 58.200 -0.164 0.000 1.057 93 S CB 1.622 64.788 63.200 -0.057 0.000 1.031 93 S HN 0.233 nan 8.310 nan 0.000 0.485 94 F N 0.683 120.687 119.950 0.090 0.000 2.546 94 F HA 0.884 5.413 4.527 0.004 0.000 0.320 94 F C 0.971 176.788 175.800 0.029 0.000 1.076 94 F CA -0.072 57.985 58.000 0.094 0.000 0.928 94 F CB 2.426 41.487 39.000 0.102 0.000 1.189 94 F HN 1.056 nan 8.300 nan 0.000 0.465 95 G N 1.289 110.221 108.800 0.220 0.000 2.368 95 G HA2 0.208 4.170 3.960 0.004 0.000 0.269 95 G HA3 0.208 4.170 3.960 0.004 0.000 0.269 95 G C -2.325 172.617 174.900 0.069 0.000 1.291 95 G CA -0.931 44.233 45.100 0.107 0.000 0.903 95 G HN 0.364 nan 8.290 nan 0.000 0.483 96 D N 0.667 121.086 120.400 0.032 0.000 2.192 96 D HA 0.621 5.263 4.640 0.004 0.000 0.246 96 D C 0.674 176.975 176.300 0.001 0.000 1.042 96 D CA 1.334 55.344 54.000 0.016 0.000 0.847 96 D CB 1.168 41.972 40.800 0.008 0.000 1.186 96 D HN 1.726 nan 8.370 nan 0.000 0.461 97 G N 0.508 109.303 108.800 -0.008 0.000 2.722 97 G HA2 0.038 4.001 3.960 0.004 0.000 0.686 97 G HA3 0.038 4.001 3.960 0.004 0.000 0.686 97 G C -1.490 173.396 174.900 -0.025 0.000 1.282 97 G CA -0.860 44.231 45.100 -0.016 0.000 0.817 97 G HN 0.434 nan 8.290 nan 0.000 0.605 98 L N 1.073 122.282 121.223 -0.024 0.000 2.438 98 L HA 0.837 5.179 4.340 0.004 0.000 0.270 98 L C 0.125 177.009 176.870 0.024 0.000 0.972 98 L CA -0.355 54.476 54.840 -0.014 0.000 0.831 98 L CB 2.254 44.276 42.059 -0.062 0.000 1.273 98 L HN 0.916 nan 8.230 nan 0.000 0.405 99 S N 1.616 117.344 115.700 0.048 0.000 2.634 99 S HA 0.942 5.414 4.470 0.004 0.000 0.296 99 S C -0.075 174.543 174.600 0.030 0.000 1.104 99 S CA -0.008 58.210 58.200 0.029 0.000 0.920 99 S CB 1.763 64.965 63.200 0.004 0.000 1.111 99 S HN 1.287 nan 8.310 nan 0.000 0.493 100 G N 0.733 109.508 108.800 -0.042 0.000 2.601 100 G HA2 0.217 4.180 3.960 0.004 0.000 0.252 100 G HA3 0.217 4.180 3.960 0.004 0.000 0.252 100 G C 0.711 175.391 174.900 -0.366 0.000 1.294 100 G CA 0.326 45.339 45.100 -0.146 0.000 0.912 100 G HN 2.132 nan 8.290 nan 0.000 0.574 101 G N -2.584 105.830 108.800 -0.644 0.000 2.211 101 G HA2 -0.093 3.869 3.960 0.004 0.000 0.201 101 G HA3 -0.093 3.869 3.960 0.004 0.000 0.201 101 G C 0.537 175.097 174.900 -0.566 0.000 0.997 101 G CA 1.179 45.547 45.100 -1.220 0.000 0.652 101 G HN 1.079 nan 8.290 nan 0.000 0.500 102 D N -0.029 120.185 120.400 -0.311 0.000 3.013 102 D HA 0.143 4.785 4.640 0.004 0.000 0.256 102 D C 2.322 178.549 176.300 -0.122 0.000 1.573 102 D CA 1.780 55.679 54.000 -0.169 0.000 1.197 102 D CB -0.670 40.063 40.800 -0.112 0.000 1.041 102 D HN 0.390 nan 8.370 nan 0.000 0.304 103 T N -0.836 113.658 114.554 -0.099 0.000 3.122 103 T HA 0.247 4.600 4.350 0.004 0.000 0.250 103 T C 0.654 175.309 174.700 -0.074 0.000 1.067 103 T CA -0.278 61.780 62.100 -0.070 0.000 0.966 103 T CB -0.059 68.780 68.868 -0.049 0.000 1.002 103 T HN 0.135 nan 8.240 nan 0.000 0.542 104 S N 0.068 115.705 115.700 -0.106 0.000 2.588 104 S HA 0.715 5.187 4.470 0.004 0.000 0.275 104 S C -3.430 171.084 174.600 -0.143 0.000 1.130 104 S CA -1.726 56.416 58.200 -0.097 0.000 0.855 104 S CB 1.624 64.777 63.200 -0.079 0.000 1.116 104 S HN -0.078 nan 8.310 nan 0.000 0.472 105 P HA 0.188 nan 4.420 nan 0.000 0.269 105 P C -0.744 176.489 177.300 -0.111 0.000 1.215 105 P CA -0.153 62.889 63.100 -0.097 0.000 0.780 105 P CB -0.023 31.662 31.700 -0.025 0.000 0.898 106 Y N 0.516 120.779 120.300 -0.061 0.000 2.702 106 Y HA 0.163 4.715 4.550 0.004 0.000 0.336 106 Y C 1.262 177.120 175.900 -0.070 0.000 1.235 106 Y CA 0.954 59.005 58.100 -0.082 0.000 1.492 106 Y CB 0.271 38.659 38.460 -0.121 0.000 1.308 106 Y HN 0.342 nan 8.280 nan 0.000 0.589 107 S N 3.114 118.883 115.700 0.115 0.000 2.536 107 S HA 0.519 4.991 4.470 0.004 0.000 0.271 107 S C -1.209 173.402 174.600 0.018 0.000 1.134 107 S CA -1.145 57.079 58.200 0.041 0.000 0.897 107 S CB 1.217 64.427 63.200 0.016 0.000 1.094 107 S HN 0.412 nan 8.310 nan 0.000 0.473 108 I N 3.117 123.683 120.570 -0.005 0.000 2.556 108 I HA 0.109 4.282 4.170 0.004 0.000 0.284 108 I C 1.748 177.861 176.117 -0.007 0.000 1.114 108 I CA 0.287 61.579 61.300 -0.014 0.000 1.418 108 I CB 0.569 38.561 38.000 -0.013 0.000 1.394 108 I HN 0.898 nan 8.210 nan 0.000 0.552 109 Q N 4.191 123.987 119.800 -0.007 0.000 2.049 109 Q HA -0.005 4.338 4.340 0.004 0.000 0.198 109 Q C 0.016 176.011 176.000 -0.009 0.000 0.971 109 Q CA 1.198 56.997 55.803 -0.007 0.000 0.833 109 Q CB 0.216 28.950 28.738 -0.007 0.000 0.896 109 Q HN 0.521 nan 8.270 nan 0.000 0.434 110 V N 3.370 123.279 119.914 -0.008 0.000 2.276 110 V HA 0.240 4.362 4.120 0.004 0.000 0.268 110 V C -2.372 173.717 176.094 -0.009 0.000 1.032 110 V CA -1.650 60.643 62.300 -0.011 0.000 0.810 110 V CB 0.759 32.575 31.823 -0.010 0.000 1.060 110 V HN 0.111 nan 8.190 nan 0.000 0.446 111 P HA 0.246 nan 4.420 nan 0.000 0.271 111 P C -0.160 177.121 177.300 -0.032 0.000 1.216 111 P CA 0.083 63.174 63.100 -0.014 0.000 0.776 111 P CB 1.642 33.328 31.700 -0.024 0.000 0.881 112 D N 0.847 121.233 120.400 -0.024 0.000 2.468 112 D HA 0.106 4.748 4.640 0.004 0.000 0.243 112 D C 0.233 176.434 176.300 -0.165 0.000 0.994 112 D CA 1.058 55.010 54.000 -0.081 0.000 0.932 112 D CB 0.259 41.028 40.800 -0.052 0.000 1.078 112 D HN 0.105 nan 8.370 nan 0.000 0.473 113 V N 0.169 120.017 119.914 -0.110 0.000 2.932 113 V HA 0.485 4.608 4.120 0.004 0.000 0.307 113 V C -1.038 175.003 176.094 -0.089 0.000 1.147 113 V CA -0.761 61.406 62.300 -0.221 0.000 0.951 113 V CB 2.292 33.923 31.823 -0.319 0.000 1.031 113 V HN 0.259 nan 8.190 nan 0.000 0.426 114 S N 3.148 118.714 115.700 -0.223 0.000 2.541 114 S HA 0.840 5.313 4.470 0.004 0.000 0.280 114 S C -1.363 173.064 174.600 -0.288 0.000 1.112 114 S CA -0.580 57.537 58.200 -0.139 0.000 0.925 114 S CB 1.600 64.773 63.200 -0.045 0.000 1.067 114 S HN 0.351 nan 8.310 nan 0.000 0.479 115 F N 1.380 121.425 119.950 0.159 0.000 2.458 115 F HA 0.753 5.283 4.527 0.004 0.000 0.336 115 F C 1.009 176.856 175.800 0.078 0.000 1.114 115 F CA -0.320 57.756 58.000 0.127 0.000 0.987 115 F CB 2.141 41.229 39.000 0.147 0.000 1.130 115 F HN 0.977 nan 8.300 nan 0.000 0.458 116 G N 0.045 108.975 108.800 0.216 0.000 2.568 116 G HA2 0.478 4.441 3.960 0.004 0.000 0.313 116 G HA3 0.478 4.441 3.960 0.004 0.000 0.313 116 G C 0.406 175.383 174.900 0.129 0.000 1.227 116 G CA -0.654 44.531 45.100 0.141 0.000 0.979 116 G HN 1.155 nan 8.290 nan 0.000 0.486 117 G N -0.881 107.977 108.800 0.096 0.000 2.305 117 G HA2 -0.177 3.786 3.960 0.004 0.000 0.287 117 G HA3 -0.177 3.786 3.960 0.004 0.000 0.287 117 G C 0.971 175.921 174.900 0.084 0.000 1.036 117 G CA 0.426 45.576 45.100 0.083 0.000 0.887 117 G HN 0.569 nan 8.290 nan 0.000 0.505 118 L N 0.148 121.421 121.223 0.083 0.000 2.083 118 L HA 0.079 4.422 4.340 0.004 0.000 0.209 118 L C 1.839 178.739 176.870 0.051 0.000 1.083 118 L CA 1.924 56.801 54.840 0.062 0.000 0.752 118 L CB -1.185 40.904 42.059 0.051 0.000 0.899 118 L HN 0.755 nan 8.230 nan 0.000 0.433 119 N N -1.092 117.639 118.700 0.053 0.000 2.747 119 N HA -0.233 4.509 4.740 0.004 0.000 0.249 119 N C -0.532 175.003 175.510 0.042 0.000 1.107 119 N CA 0.366 53.444 53.050 0.047 0.000 0.707 119 N CB -1.269 37.248 38.487 0.050 0.000 1.054 119 N HN 0.264 nan 8.380 nan 0.000 0.555 120 L N 0.300 121.547 121.223 0.041 0.000 2.312 120 L HA 0.539 4.881 4.340 0.004 0.000 0.281 120 L C 0.504 177.403 176.870 0.048 0.000 1.070 120 L CA -0.333 54.531 54.840 0.039 0.000 0.805 120 L CB 1.547 43.626 42.059 0.033 0.000 1.174 120 L HN 0.373 nan 8.230 nan 0.000 0.434 121 S N 1.134 116.866 115.700 0.053 0.000 2.541 121 S HA 0.829 5.302 4.470 0.004 0.000 0.271 121 S C -0.900 173.745 174.600 0.075 0.000 1.133 121 S CA -0.732 57.507 58.200 0.066 0.000 0.876 121 S CB 2.118 65.354 63.200 0.060 0.000 1.105 121 S HN 0.502 nan 8.310 nan 0.000 0.470 122 S N 1.756 117.519 115.700 0.106 0.000 2.651 122 S HA 0.761 5.233 4.470 0.004 0.000 0.279 122 S C -1.459 173.226 174.600 0.142 0.000 1.148 122 S CA -0.958 57.308 58.200 0.109 0.000 0.837 122 S CB 0.977 64.251 63.200 0.122 0.000 1.138 122 S HN 0.647 nan 8.310 nan 0.000 0.478 123 L N 1.918 123.179 121.223 0.064 0.000 2.334 123 L HA 0.504 4.846 4.340 0.004 0.000 0.272 123 L C 1.832 178.585 176.870 -0.195 0.000 1.020 123 L CA -0.307 54.517 54.840 -0.027 0.000 0.812 123 L CB 1.073 43.098 42.059 -0.056 0.000 1.264 123 L HN 0.991 nan 8.230 nan 0.000 0.439 124 Q N 1.971 121.399 119.800 -0.621 0.000 2.077 124 Q HA -0.209 4.133 4.340 0.004 0.000 0.206 124 Q C 1.637 177.416 176.000 -0.368 0.000 0.989 124 Q CA 2.463 57.748 55.803 -0.863 0.000 0.853 124 Q CB 0.226 28.279 28.738 -1.141 0.000 0.907 124 Q HN 0.840 nan 8.270 nan 0.000 0.418 125 A N 0.293 122.955 122.820 -0.263 0.000 2.070 125 A HA -0.198 4.125 4.320 0.004 0.000 0.220 125 A C 1.814 179.323 177.584 -0.125 0.000 1.159 125 A CA 1.377 53.313 52.037 -0.167 0.000 0.656 125 A CB -0.384 18.539 19.000 -0.128 0.000 0.800 125 A HN 0.561 nan 8.150 nan 0.000 0.453 126 Q N -1.017 118.721 119.800 -0.104 0.000 2.364 126 Q HA 0.193 4.536 4.340 0.004 0.000 0.207 126 Q C 1.516 177.469 176.000 -0.079 0.000 0.970 126 Q CA 0.314 56.077 55.803 -0.067 0.000 0.888 126 Q CB -0.283 28.439 28.738 -0.027 0.000 0.951 126 Q HN 0.803 nan 8.270 nan 0.000 0.469 127 G N 1.033 109.769 108.800 -0.107 0.000 2.574 127 G HA2 -0.388 3.574 3.960 0.004 0.000 0.286 127 G HA3 -0.388 3.574 3.960 0.004 0.000 0.286 127 G C 0.182 175.016 174.900 -0.110 0.000 1.212 127 G CA 0.539 45.559 45.100 -0.133 0.000 0.979 127 G HN 0.601 nan 8.290 nan 0.000 0.557 128 H N 0.930 119.787 119.070 -0.356 0.000 2.547 128 H HA 0.052 4.611 4.556 0.004 0.000 0.272 128 H C 1.688 176.933 175.328 -0.139 0.000 0.989 128 H CA 0.493 56.223 56.048 -0.530 0.000 1.214 128 H CB 0.213 29.751 29.762 -0.373 0.000 1.389 128 H HN 0.365 nan 8.280 nan 0.000 0.577 129 D N 0.817 121.236 120.400 0.032 0.000 2.312 129 D HA -0.034 4.609 4.640 0.004 0.000 0.211 129 D C 1.402 177.741 176.300 0.065 0.000 0.964 129 D CA 0.295 54.325 54.000 0.050 0.000 0.877 129 D CB -0.332 40.477 40.800 0.014 0.000 0.924 129 D HN 0.308 nan 8.370 nan 0.000 0.515 130 G N 0.589 109.431 108.800 0.069 0.000 2.441 130 G HA2 0.141 4.103 3.960 0.004 0.000 0.243 130 G HA3 0.141 4.103 3.960 0.004 0.000 0.243 130 G C 1.203 176.180 174.900 0.128 0.000 1.281 130 G CA -0.496 44.659 45.100 0.092 0.000 0.854 130 G HN 0.095 nan 8.290 nan 0.000 0.560 131 V N 2.846 122.818 119.914 0.096 0.000 2.515 131 V HA -0.150 3.972 4.120 0.004 0.000 0.250 131 V C 2.768 178.915 176.094 0.089 0.000 1.058 131 V CA 1.967 64.316 62.300 0.082 0.000 1.064 131 V CB -0.270 31.584 31.823 0.053 0.000 0.675 131 V HN 0.497 nan 8.190 nan 0.000 0.461 132 V N 0.267 120.244 119.914 0.106 0.000 2.427 132 V HA -0.243 3.880 4.120 0.004 0.000 0.248 132 V C 2.483 178.641 176.094 0.108 0.000 1.051 132 V CA 2.380 64.737 62.300 0.095 0.000 1.048 132 V CB -0.968 30.917 31.823 0.104 0.000 0.666 132 V HN 0.766 nan 8.190 nan 0.000 0.456 133 H N 0.367 119.477 119.070 0.066 0.000 2.326 133 H HA -0.135 4.423 4.556 0.004 0.000 0.301 133 H C 2.346 177.715 175.328 0.068 0.000 1.081 133 H CA 2.080 58.161 56.048 0.056 0.000 1.334 133 H CB 0.105 29.901 29.762 0.057 0.000 1.385 133 H HN 0.495 nan 8.280 nan 0.000 0.504 134 Q N -0.043 119.876 119.800 0.197 0.000 2.124 134 Q HA -0.090 4.253 4.340 0.004 0.000 0.202 134 Q C 2.651 178.677 176.000 0.042 0.000 0.977 134 Q CA 1.435 57.325 55.803 0.145 0.000 0.850 134 Q CB 0.221 29.041 28.738 0.137 0.000 0.901 134 Q HN 0.262 nan 8.270 nan 0.000 0.429 135 V N -0.107 119.817 119.914 0.016 0.000 2.270 135 V HA -0.210 3.913 4.120 0.004 0.000 0.245 135 V C 2.144 178.195 176.094 -0.072 0.000 1.043 135 V CA 1.437 63.719 62.300 -0.030 0.000 1.014 135 V CB -0.304 31.505 31.823 -0.023 0.000 0.645 135 V HN 0.173 nan 8.190 nan 0.000 0.447 136 V N -1.324 118.555 119.914 -0.057 0.000 2.379 136 V HA -0.221 3.902 4.120 0.004 0.000 0.245 136 V C 2.217 178.292 176.094 -0.033 0.000 1.044 136 V CA 1.942 64.215 62.300 -0.045 0.000 1.036 136 V CB -0.747 31.079 31.823 0.005 0.000 0.664 136 V HN 0.609 nan 8.190 nan 0.000 0.453 137 Y N 2.069 122.213 120.300 -0.260 0.000 2.274 137 Y HA -0.080 4.472 4.550 0.003 0.000 0.290 137 Y C 2.275 178.096 175.900 -0.131 0.000 1.145 137 Y CA 1.157 59.101 58.100 -0.260 0.000 1.203 137 Y CB -0.803 37.362 38.460 -0.491 0.000 0.984 137 Y HN 0.199 nan 8.280 nan 0.000 0.533 138 G N 0.236 108.963 108.800 -0.121 0.000 2.459 138 G HA2 -0.265 3.697 3.960 0.004 0.000 0.217 138 G HA3 -0.265 3.697 3.960 0.004 0.000 0.217 138 G C 1.718 176.506 174.900 -0.186 0.000 1.183 138 G CA 1.308 46.319 45.100 -0.148 0.000 0.776 138 G HN 0.441 nan 8.290 nan 0.000 0.552 139 L N -0.267 120.837 121.223 -0.198 0.000 2.093 139 L HA -0.025 4.318 4.340 0.004 0.000 0.208 139 L C 3.083 179.912 176.870 -0.069 0.000 1.085 139 L CA 0.931 55.621 54.840 -0.250 0.000 0.755 139 L CB -0.348 41.285 42.059 -0.710 0.000 0.904 139 L HN 0.230 nan 8.230 nan 0.000 0.435 140 M N -0.881 118.729 119.600 0.016 0.000 2.202 140 M HA -0.167 4.315 4.480 0.004 0.000 0.262 140 M C 1.819 178.053 176.300 -0.111 0.000 1.063 140 M CA 1.434 56.775 55.300 0.069 0.000 1.097 140 M CB -0.235 32.381 32.600 0.025 0.000 1.382 140 M HN 0.097 nan 8.290 nan 0.000 0.413 141 S N -0.199 115.343 115.700 -0.263 0.000 2.671 141 S HA 0.241 4.713 4.470 0.004 0.000 0.220 141 S C 1.179 175.704 174.600 -0.124 0.000 0.951 141 S CA 0.436 58.488 58.200 -0.246 0.000 0.932 141 S CB -0.198 62.780 63.200 -0.370 0.000 0.777 141 S HN 0.731 nan 8.310 nan 0.000 0.508 142 G N 2.492 111.246 108.800 -0.076 0.000 2.249 142 G HA2 -0.244 3.719 3.960 0.004 0.000 0.273 142 G HA3 -0.244 3.719 3.960 0.004 0.000 0.273 142 G C -0.411 174.450 174.900 -0.064 0.000 1.036 142 G CA 0.313 45.385 45.100 -0.047 0.000 0.824 142 G HN 0.501 nan 8.290 nan 0.000 0.504 143 D N -0.147 120.199 120.400 -0.089 0.000 2.420 143 D HA 0.476 5.118 4.640 0.004 0.000 0.255 143 D C 1.523 177.770 176.300 -0.089 0.000 1.185 143 D CA 0.169 54.120 54.000 -0.082 0.000 0.904 143 D CB 0.454 41.203 40.800 -0.084 0.000 1.102 143 D HN 0.175 nan 8.370 nan 0.000 0.534 144 T N -0.279 114.224 114.554 -0.086 0.000 3.129 144 T HA 0.145 4.498 4.350 0.004 0.000 0.251 144 T C 1.866 176.515 174.700 -0.085 0.000 1.117 144 T CA 0.429 62.468 62.100 -0.100 0.000 1.034 144 T CB 0.242 69.038 68.868 -0.121 0.000 0.968 144 T HN 0.256 nan 8.240 nan 0.000 0.526 145 G N 1.685 110.447 108.800 -0.064 0.000 2.469 145 G HA2 -0.086 3.877 3.960 0.004 0.000 0.219 145 G HA3 -0.086 3.877 3.960 0.004 0.000 0.219 145 G C 1.792 176.665 174.900 -0.046 0.000 1.150 145 G CA 0.731 45.802 45.100 -0.049 0.000 0.763 145 G HN 0.716 nan 8.290 nan 0.000 0.561 146 A N 0.186 122.982 122.820 -0.040 0.000 1.929 146 A HA 0.201 4.523 4.320 0.004 0.000 0.216 146 A C 2.331 179.885 177.584 -0.050 0.000 1.176 146 A CA 1.170 53.190 52.037 -0.028 0.000 0.628 146 A CB -0.352 18.644 19.000 -0.006 0.000 0.816 146 A HN 0.362 nan 8.150 nan 0.000 0.444 147 L N -0.340 120.838 121.223 -0.076 0.000 2.017 147 L HA -0.194 4.149 4.340 0.004 0.000 0.208 147 L C 2.365 179.155 176.870 -0.133 0.000 1.073 147 L CA 2.147 56.922 54.840 -0.109 0.000 0.745 147 L CB -0.462 41.522 42.059 -0.124 0.000 0.894 147 L HN 0.522 nan 8.230 nan 0.000 0.432 148 E N -1.078 119.051 120.200 -0.118 0.000 2.150 148 E HA -0.167 4.186 4.350 0.004 0.000 0.193 148 E C 1.908 178.456 176.600 -0.086 0.000 0.985 148 E CA 1.518 57.849 56.400 -0.116 0.000 0.814 148 E CB 0.058 29.700 29.700 -0.096 0.000 0.752 148 E HN 0.494 nan 8.360 nan 0.000 0.466 149 T N 0.812 115.328 114.554 -0.063 0.000 2.737 149 T HA -0.148 4.205 4.350 0.004 0.000 0.265 149 T C 2.004 176.679 174.700 -0.043 0.000 1.038 149 T CA 1.224 63.298 62.100 -0.043 0.000 1.144 149 T CB -0.194 68.658 68.868 -0.026 0.000 0.866 149 T HN 0.241 nan 8.240 nan 0.000 0.434 150 A N 1.097 123.886 122.820 -0.051 0.000 1.902 150 A HA 0.007 4.330 4.320 0.004 0.000 0.217 150 A C 2.287 179.832 177.584 -0.064 0.000 1.181 150 A CA 1.228 53.236 52.037 -0.048 0.000 0.623 150 A CB -0.814 18.156 19.000 -0.051 0.000 0.818 150 A HN 0.478 nan 8.150 nan 0.000 0.443 151 L N -0.527 120.631 121.223 -0.109 0.000 2.093 151 L HA -0.154 4.189 4.340 0.004 0.000 0.208 151 L C 2.244 179.070 176.870 -0.074 0.000 1.085 151 L CA 0.945 55.706 54.840 -0.132 0.000 0.755 151 L CB -0.567 41.353 42.059 -0.231 0.000 0.904 151 L HN 0.335 nan 8.230 nan 0.000 0.435 152 N N 0.466 119.129 118.700 -0.062 0.000 2.166 152 N HA -0.134 4.608 4.740 0.004 0.000 0.186 152 N C 1.816 177.322 175.510 -0.008 0.000 1.019 152 N CA 1.441 54.471 53.050 -0.033 0.000 0.856 152 N CB -0.477 37.991 38.487 -0.033 0.000 0.993 152 N HN 0.350 nan 8.380 nan 0.000 0.426 153 G N 1.096 109.891 108.800 -0.009 0.000 2.433 153 G HA2 -0.177 3.786 3.960 0.004 0.000 0.216 153 G HA3 -0.177 3.786 3.960 0.004 0.000 0.216 153 G C 1.670 176.589 174.900 0.031 0.000 1.186 153 G CA 0.496 45.600 45.100 0.007 0.000 0.779 153 G HN 0.276 nan 8.290 nan 0.000 0.543 154 I N 0.408 120.999 120.570 0.036 0.000 2.264 154 I HA -0.139 4.033 4.170 0.004 0.000 0.248 154 I C 2.520 178.739 176.117 0.171 0.000 1.111 154 I CA 0.861 62.215 61.300 0.089 0.000 1.382 154 I CB -0.081 37.954 38.000 0.059 0.000 1.060 154 I HN 0.112 nan 8.210 nan 0.000 0.418 155 L N -0.363 120.926 121.223 0.110 0.000 2.418 155 L HA -0.090 4.253 4.340 0.004 0.000 0.218 155 L C 1.811 178.781 176.870 0.167 0.000 1.125 155 L CA 0.536 55.467 54.840 0.151 0.000 0.835 155 L CB -0.402 41.673 42.059 0.027 0.000 0.953 155 L HN 0.190 nan 8.230 nan 0.000 0.454 156 D N 0.294 120.749 120.400 0.093 0.000 2.269 156 D HA -0.180 4.462 4.640 0.004 0.000 0.208 156 D C 1.543 177.864 176.300 0.035 0.000 0.963 156 D CA 0.895 54.927 54.000 0.052 0.000 0.864 156 D CB 0.192 41.005 40.800 0.022 0.000 0.936 156 D HN 0.237 nan 8.370 nan 0.000 0.505 157 D N -0.790 119.625 120.400 0.024 0.000 2.348 157 D HA -0.125 4.517 4.640 0.004 0.000 0.216 157 D C 0.638 176.783 176.300 -0.258 0.000 0.970 157 D CA 0.581 54.512 54.000 -0.116 0.000 0.889 157 D CB 0.016 40.711 40.800 -0.174 0.000 0.912 157 D HN 0.470 nan 8.370 nan 0.000 0.524 158 Y N -0.074 120.224 120.300 -0.002 0.000 2.467 158 Y HA 0.291 4.843 4.550 0.004 0.000 0.250 158 Y C 1.754 177.652 175.900 -0.004 0.000 1.155 158 Y CA -0.089 58.011 58.100 -0.001 0.000 1.249 158 Y CB 0.757 39.218 38.460 0.001 0.000 1.146 158 Y HN -0.031 nan 8.280 nan 0.000 0.524 159 G N 0.964 109.825 108.800 0.101 0.000 2.179 159 G HA2 -0.275 3.688 3.960 0.004 0.000 0.257 159 G HA3 -0.275 3.688 3.960 0.004 0.000 0.257 159 G C -0.191 174.745 174.900 0.060 0.000 1.010 159 G CA 0.497 45.633 45.100 0.061 0.000 0.736 159 G HN 0.307 nan 8.290 nan 0.000 0.513 160 L N -0.738 120.531 121.223 0.077 0.000 2.235 160 L HA 0.915 5.257 4.340 0.004 0.000 0.260 160 L C 0.728 177.606 176.870 0.014 0.000 1.025 160 L CA -0.414 54.447 54.840 0.034 0.000 0.836 160 L CB 2.100 44.171 42.059 0.021 0.000 1.395 160 L HN 0.495 nan 8.230 nan 0.000 0.443 161 S N -1.632 114.057 115.700 -0.018 0.000 2.790 161 S HA 0.283 4.756 4.470 0.004 0.000 0.292 161 S C 0.387 174.945 174.600 -0.070 0.000 1.197 161 S CA -0.070 58.109 58.200 -0.035 0.000 0.851 161 S CB 0.997 64.181 63.200 -0.028 0.000 1.217 161 S HN 0.494 nan 8.310 nan 0.000 0.526 162 V N -0.365 119.502 119.914 -0.079 0.000 3.078 162 V HA 0.067 4.190 4.120 0.004 0.000 0.265 162 V C 1.283 177.317 176.094 -0.099 0.000 1.122 162 V CA 1.502 63.738 62.300 -0.107 0.000 1.141 162 V CB -1.306 30.456 31.823 -0.101 0.000 0.735 162 V HN 0.724 nan 8.190 nan 0.000 0.498 163 N N 0.877 119.535 118.700 -0.070 0.000 2.463 163 N HA 0.063 4.805 4.740 0.004 0.000 0.181 163 N C 0.804 176.278 175.510 -0.059 0.000 1.078 163 N CA 0.581 53.598 53.050 -0.055 0.000 0.902 163 N CB 0.002 38.467 38.487 -0.036 0.000 0.970 163 N HN 0.552 nan 8.380 nan 0.000 0.451 164 S N 0.426 116.080 115.700 -0.076 0.000 2.585 164 S HA 0.144 4.616 4.470 0.004 0.000 0.273 164 S C 0.971 175.500 174.600 -0.119 0.000 1.339 164 S CA -0.534 57.619 58.200 -0.078 0.000 1.028 164 S CB 1.074 64.228 63.200 -0.075 0.000 0.906 164 S HN 0.370 nan 8.310 nan 0.000 0.528 165 T N -0.527 113.982 114.554 -0.075 0.000 2.849 165 T HA 0.354 4.707 4.350 0.004 0.000 0.284 165 T C 0.814 175.457 174.700 -0.094 0.000 1.004 165 T CA -0.482 61.589 62.100 -0.049 0.000 1.021 165 T CB 0.007 68.896 68.868 0.034 0.000 1.013 165 T HN 0.351 nan 8.240 nan 0.000 0.527 166 F N 0.494 120.439 119.950 -0.009 0.000 2.171 166 F HA -0.038 4.491 4.527 0.004 0.000 0.300 166 F C 2.361 178.145 175.800 -0.026 0.000 1.090 166 F CA 1.391 59.379 58.000 -0.021 0.000 1.293 166 F CB -0.362 38.614 39.000 -0.040 0.000 1.013 166 F HN 0.557 nan 8.300 nan 0.000 0.486 167 D N -0.200 120.288 120.400 0.146 0.000 2.117 167 D HA -0.167 4.475 4.640 0.004 0.000 0.197 167 D C 2.184 178.504 176.300 0.033 0.000 0.987 167 D CA 1.192 55.236 54.000 0.073 0.000 0.829 167 D CB -0.494 40.338 40.800 0.053 0.000 0.961 167 D HN 0.365 nan 8.370 nan 0.000 0.460 168 Q N 0.077 119.886 119.800 0.015 0.000 2.119 168 Q HA -0.073 4.270 4.340 0.004 0.000 0.201 168 Q C 2.361 178.344 176.000 -0.029 0.000 0.972 168 Q CA 0.695 56.495 55.803 -0.005 0.000 0.847 168 Q CB 0.132 28.862 28.738 -0.012 0.000 0.903 168 Q HN 0.120 nan 8.270 nan 0.000 0.433 169 V N 0.708 120.589 119.914 -0.056 0.000 2.307 169 V HA -0.252 3.871 4.120 0.004 0.000 0.245 169 V C 2.225 178.268 176.094 -0.086 0.000 1.045 169 V CA 1.764 64.003 62.300 -0.102 0.000 1.024 169 V CB -0.925 30.818 31.823 -0.134 0.000 0.651 169 V HN 0.406 nan 8.190 nan 0.000 0.449 170 A N 0.003 122.810 122.820 -0.022 0.000 1.940 170 A HA -0.155 4.168 4.320 0.004 0.000 0.219 170 A C 2.397 179.973 177.584 -0.013 0.000 1.176 170 A CA 2.185 54.217 52.037 -0.007 0.000 0.631 170 A CB -0.725 18.292 19.000 0.028 0.000 0.814 170 A HN 0.577 nan 8.150 nan 0.000 0.446 171 A N -0.327 122.490 122.820 -0.005 0.000 1.898 171 A HA 0.214 4.536 4.320 0.004 0.000 0.216 171 A C 2.460 180.052 177.584 0.012 0.000 1.181 171 A CA 1.929 53.970 52.037 0.007 0.000 0.620 171 A CB -0.880 18.128 19.000 0.013 0.000 0.819 171 A HN 1.043 nan 8.150 nan 0.000 0.442 172 A N -0.483 122.334 122.820 -0.004 0.000 2.014 172 A HA 0.013 4.335 4.320 0.004 0.000 0.218 172 A C 2.186 179.786 177.584 0.028 0.000 1.163 172 A CA 2.035 54.096 52.037 0.041 0.000 0.652 172 A CB -0.939 18.089 19.000 0.046 0.000 0.808 172 A HN 0.718 nan 8.150 nan 0.000 0.449 173 T N -2.722 111.760 114.554 -0.119 0.000 3.107 173 T HA 0.578 4.930 4.350 0.004 0.000 0.249 173 T C 0.857 175.562 174.700 0.009 0.000 1.096 173 T CA 0.419 62.440 62.100 -0.133 0.000 1.012 173 T CB -0.320 68.386 68.868 -0.271 0.000 0.977 173 T HN 0.508 nan 8.240 nan 0.000 0.527 174 A N 0.000 122.834 122.820 0.024 0.000 2.254 174 A HA 0.000 4.322 4.320 0.004 0.000 0.244 174 A CA 0.000 52.059 52.037 0.037 0.000 0.836 174 A CB 0.000 19.017 19.000 0.028 0.000 0.831 174 A HN 0.000 nan 8.150 nan 0.000 0.486