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 1y43_1_B DATA FIRST_RESID 3 DATA SEQUENCE EEYcASAWVG IDGDTcETAI LQTGVDFcYE DGQTSYDAWY EWYPDYAYDF DATA SEQUENCE SDITISEGDS IKVTVEATSK SSGSATVENL TTGQSVTHTF SGNVEGDLcE DATA SEQUENCE TNAEWIVEDF ESGDSLVAFA DFGSVTFTNA EATSGGSTVG PSDATVMDIE DATA SEQUENCE QDGSVLTETS VSGDSVTVTY V 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.483 176.600 -0.195 0.000 1.382 3 E CA 0.000 56.319 56.400 -0.136 0.000 0.976 3 E CB 0.000 29.591 29.700 -0.181 0.000 0.812 4 E N 2.742 122.769 120.200 -0.289 0.000 2.179 4 E HA 0.408 4.760 4.350 0.003 0.000 0.275 4 E C -1.643 174.759 176.600 -0.329 0.000 0.945 4 E CA -0.547 55.736 56.400 -0.194 0.000 0.792 4 E CB 0.904 30.541 29.700 -0.105 0.000 1.125 4 E HN 0.343 nan 8.360 nan 0.000 0.397 5 Y N 2.062 122.407 120.300 0.075 0.000 2.393 5 Y HA 0.485 5.036 4.550 0.002 0.000 0.341 5 Y C -0.146 175.809 175.900 0.092 0.000 0.988 5 Y CA -0.608 57.544 58.100 0.087 0.000 1.078 5 Y CB 1.498 40.027 38.460 0.115 0.000 1.203 5 Y HN 0.513 nan 8.280 nan 0.000 0.453 6 c N 1.315 120.027 118.600 0.187 0.000 3.285 6 c HA 1.016 5.587 4.570 0.003 0.000 0.320 6 c C -0.366 173.836 174.090 0.188 0.000 1.411 6 c CA -0.935 55.500 56.329 0.176 0.000 1.429 6 c CB 1.599 44.190 42.510 0.134 0.000 1.812 6 c HN 0.984 nan 8.230 nan 0.000 0.454 7 A N 0.738 123.703 122.820 0.242 0.000 2.610 7 A HA 0.943 5.264 4.320 0.003 0.000 0.291 7 A C -0.868 176.664 177.584 -0.087 0.000 1.086 7 A CA -0.051 52.148 52.037 0.270 0.000 0.677 7 A CB 1.267 20.466 19.000 0.333 0.000 1.278 7 A HN 1.692 nan 8.150 nan 0.000 0.414 8 S N -0.358 115.385 115.700 0.071 0.000 2.569 8 S HA 0.920 5.392 4.470 0.003 0.000 0.280 8 S C -0.548 174.168 174.600 0.193 0.000 1.111 8 S CA -0.092 58.103 58.200 -0.007 0.000 0.887 8 S CB 1.836 65.298 63.200 0.437 0.000 1.095 8 S HN 2.393 nan 8.310 nan 0.000 0.476 9 A N 2.523 125.519 122.820 0.293 0.000 2.374 9 A HA 0.852 5.174 4.320 0.003 0.000 0.305 9 A C -0.802 177.107 177.584 0.541 0.000 1.053 9 A CA -0.826 51.455 52.037 0.406 0.000 0.726 9 A CB 0.935 20.150 19.000 0.358 0.000 1.229 9 A HN 1.315 nan 8.150 nan 0.000 0.431 10 W N 0.927 122.467 121.300 0.400 0.000 3.005 10 W HA 0.639 5.300 4.660 0.002 0.000 0.343 10 W C -1.558 175.032 176.519 0.117 0.000 1.243 10 W CA -0.674 56.793 57.345 0.204 0.000 1.186 10 W CB 0.706 30.259 29.460 0.155 0.000 1.453 10 W HN 0.994 nan 8.180 nan 0.000 0.575 11 V N -0.270 119.845 119.914 0.335 0.000 2.815 11 V HA 1.075 5.197 4.120 0.003 0.000 0.314 11 V C -0.270 175.964 176.094 0.233 0.000 1.064 11 V CA -0.169 62.131 62.300 0.000 0.000 0.952 11 V CB 1.146 32.894 31.823 -0.124 0.000 1.020 11 V HN 1.306 nan 8.190 nan 0.000 0.439 12 G N 1.979 110.806 108.800 0.046 0.000 2.559 12 G HA2 0.658 4.620 3.960 0.003 0.000 0.291 12 G HA3 0.658 4.620 3.960 0.003 0.000 0.291 12 G C -1.853 172.993 174.900 -0.090 0.000 1.424 12 G CA -0.874 44.284 45.100 0.097 0.000 0.786 12 G HN 0.859 nan 8.290 nan 0.000 0.485 13 I N 1.394 121.889 120.570 -0.125 0.000 2.406 13 I HA 0.401 4.572 4.170 0.003 0.000 0.290 13 I C -0.579 175.448 176.117 -0.150 0.000 0.999 13 I CA -0.309 60.894 61.300 -0.162 0.000 1.124 13 I CB 1.771 39.656 38.000 -0.192 0.000 1.289 13 I HN 0.557 nan 8.210 nan 0.000 0.441 14 D N 3.994 124.329 120.400 -0.108 0.000 6.122 14 D HA -0.144 4.498 4.640 0.003 0.000 0.318 14 D C 0.708 176.969 176.300 -0.065 0.000 2.527 14 D CA 1.532 55.482 54.000 -0.085 0.000 1.441 14 D CB -0.565 40.177 40.800 -0.096 0.000 1.140 14 D HN 1.037 nan 8.370 nan 0.000 1.272 15 G N -0.726 108.033 108.800 -0.068 0.000 2.238 15 G HA2 -0.267 3.695 3.960 0.003 0.000 0.217 15 G HA3 -0.267 3.695 3.960 0.003 0.000 0.217 15 G C 0.594 175.461 174.900 -0.055 0.000 0.996 15 G CA 1.212 46.257 45.100 -0.092 0.000 0.632 15 G HN 0.720 nan 8.290 nan 0.000 0.503 16 D N 0.443 120.825 120.400 -0.028 0.000 2.527 16 D HA 0.074 4.716 4.640 0.003 0.000 0.249 16 D C 2.595 178.884 176.300 -0.018 0.000 1.029 16 D CA 2.516 56.505 54.000 -0.018 0.000 0.951 16 D CB -0.270 40.523 40.800 -0.012 0.000 1.093 16 D HN 0.508 nan 8.370 nan 0.000 0.464 17 T N -2.183 112.362 114.554 -0.016 0.000 3.040 17 T HA 0.184 4.536 4.350 0.003 0.000 0.250 17 T C 0.899 175.594 174.700 -0.008 0.000 1.058 17 T CA -0.381 61.713 62.100 -0.010 0.000 0.988 17 T CB -0.636 68.228 68.868 -0.007 0.000 0.993 17 T HN 0.186 nan 8.240 nan 0.000 0.519 18 c N 3.050 121.642 118.600 -0.014 0.000 2.271 18 c HA 0.555 5.127 4.570 0.003 0.000 0.323 18 c C 1.141 175.228 174.090 -0.004 0.000 1.245 18 c CA -0.625 55.700 56.329 -0.006 0.000 1.548 18 c CB 0.418 42.920 42.510 -0.014 0.000 2.214 18 c HN 0.416 nan 8.230 nan 0.000 0.477 19 E N 2.192 122.401 120.200 0.015 0.000 2.474 19 E HA -0.027 4.325 4.350 0.003 0.000 0.194 19 E C 1.826 178.483 176.600 0.095 0.000 1.041 19 E CA 0.862 57.283 56.400 0.034 0.000 0.874 19 E CB -0.129 29.592 29.700 0.035 0.000 0.914 19 E HN 0.951 nan 8.360 nan 0.000 0.498 20 T N -1.542 113.065 114.554 0.088 0.000 3.067 20 T HA 0.414 4.766 4.350 0.003 0.000 0.261 20 T C 0.827 175.635 174.700 0.180 0.000 1.110 20 T CA 0.493 62.664 62.100 0.118 0.000 1.113 20 T CB 0.277 69.193 68.868 0.080 0.000 0.917 20 T HN 0.151 nan 8.240 nan 0.000 0.499 21 A N 0.351 123.276 122.820 0.176 0.000 2.566 21 A HA 0.710 5.032 4.320 0.003 0.000 0.290 21 A C -1.966 175.623 177.584 0.008 0.000 1.071 21 A CA -1.119 51.038 52.037 0.199 0.000 0.658 21 A CB 0.818 19.942 19.000 0.206 0.000 1.285 21 A HN 0.359 nan 8.150 nan 0.000 0.427 22 I N 0.805 121.313 120.570 -0.103 0.000 2.586 22 I HA 0.360 4.532 4.170 0.003 0.000 0.288 22 I C -1.403 174.426 176.117 -0.480 0.000 1.147 22 I CA -0.555 60.588 61.300 -0.263 0.000 1.047 22 I CB 1.943 39.791 38.000 -0.255 0.000 1.244 22 I HN 0.554 nan 8.210 nan 0.000 0.429 23 L N 8.105 128.965 121.223 -0.605 0.000 2.265 23 L HA 0.564 4.906 4.340 0.003 0.000 0.289 23 L C -0.463 176.242 176.870 -0.274 0.000 1.033 23 L CA 0.409 54.833 54.840 -0.693 0.000 0.814 23 L CB 0.856 42.356 42.059 -0.932 0.000 1.203 23 L HN 0.743 nan 8.230 nan 0.000 0.423 24 Q N 2.687 122.417 119.800 -0.117 0.000 2.462 24 Q HA 0.730 5.072 4.340 0.003 0.000 0.285 24 Q C -1.312 174.720 176.000 0.053 0.000 1.035 24 Q CA -0.982 54.806 55.803 -0.025 0.000 0.799 24 Q CB 2.260 30.836 28.738 -0.270 0.000 1.452 24 Q HN 0.489 nan 8.270 nan 0.000 0.404 25 T N -0.600 113.918 114.554 -0.060 0.000 2.982 25 T HA 0.804 5.156 4.350 0.003 0.000 0.321 25 T C -0.980 173.411 174.700 -0.515 0.000 1.229 25 T CA 0.345 62.270 62.100 -0.292 0.000 1.044 25 T CB 1.757 70.674 68.868 0.081 0.000 1.184 25 T HN 1.052 nan 8.240 nan 0.000 0.477 26 G N 1.352 109.458 108.800 -1.156 0.000 2.500 26 G HA2 0.580 4.542 3.960 0.003 0.000 0.299 26 G HA3 0.580 4.542 3.960 0.003 0.000 0.299 26 G C -1.959 172.515 174.900 -0.710 0.000 1.242 26 G CA -0.219 44.481 45.100 -0.667 0.000 0.859 26 G HN 0.886 nan 8.290 nan 0.000 0.481 27 V N 0.744 120.608 119.914 -0.082 0.000 2.789 27 V HA 0.562 4.684 4.120 0.003 0.000 0.311 27 V C -1.409 174.855 176.094 0.284 0.000 1.073 27 V CA -0.804 61.599 62.300 0.171 0.000 0.921 27 V CB 2.065 34.048 31.823 0.267 0.000 1.009 27 V HN 0.658 nan 8.190 nan 0.000 0.426 28 D N 3.084 123.676 120.400 0.320 0.000 2.163 28 D HA 0.657 5.298 4.640 0.003 0.000 0.248 28 D C -0.947 175.409 176.300 0.094 0.000 1.035 28 D CA 0.135 54.164 54.000 0.050 0.000 0.872 28 D CB 1.628 42.473 40.800 0.075 0.000 1.183 28 D HN 0.336 nan 8.370 nan 0.000 0.445 29 F N -0.055 120.083 119.950 0.312 0.000 2.507 29 F HA 0.553 5.082 4.527 0.002 0.000 0.328 29 F C -0.485 175.362 175.800 0.079 0.000 1.136 29 F CA -1.118 56.964 58.000 0.136 0.000 0.930 29 F CB 0.639 39.796 39.000 0.261 0.000 1.166 29 F HN 0.071 nan 8.300 nan 0.000 0.436 30 c N 2.437 121.089 118.600 0.087 0.000 2.634 30 c HA 0.679 5.251 4.570 0.003 0.000 0.313 30 c C -1.091 173.053 174.090 0.090 0.000 1.198 30 c CA -1.030 55.371 56.329 0.121 0.000 1.605 30 c CB 1.667 44.232 42.510 0.092 0.000 2.196 30 c HN 0.851 nan 8.230 nan 0.000 0.486 31 Y N 1.625 121.962 120.300 0.061 0.000 2.425 31 Y HA 0.672 5.223 4.550 0.002 0.000 0.344 31 Y C -0.472 175.494 175.900 0.109 0.000 0.969 31 Y CA -0.437 57.697 58.100 0.056 0.000 1.052 31 Y CB 1.092 39.583 38.460 0.053 0.000 1.215 31 Y HN 0.761 nan 8.280 nan 0.000 0.451 32 E N 5.125 124.728 120.200 -0.996 0.000 2.349 32 E HA 0.153 4.505 4.350 0.003 0.000 0.290 32 E C -1.551 174.626 176.600 -0.704 0.000 0.901 32 E CA -0.544 55.448 56.400 -0.679 0.000 0.800 32 E CB 1.117 30.656 29.700 -0.269 0.000 1.303 32 E HN 0.787 nan 8.360 nan 0.000 0.397 33 D N 3.633 123.715 120.400 -0.530 0.000 2.886 33 D HA -0.212 4.430 4.640 0.003 0.000 0.221 33 D C 0.785 177.002 176.300 -0.139 0.000 1.227 33 D CA 2.440 56.320 54.000 -0.199 0.000 0.746 33 D CB -1.011 39.734 40.800 -0.091 0.000 0.935 33 D HN 0.971 nan 8.370 nan 0.000 0.399 34 G N 0.899 109.685 108.800 -0.023 0.000 2.168 34 G HA2 -0.346 3.616 3.960 0.003 0.000 0.263 34 G HA3 -0.346 3.616 3.960 0.003 0.000 0.263 34 G C 0.263 175.212 174.900 0.082 0.000 0.977 34 G CA 0.800 45.988 45.100 0.147 0.000 0.659 34 G HN 0.670 nan 8.290 nan 0.000 0.533 35 Q N -0.389 119.362 119.800 -0.082 0.000 2.433 35 Q HA 0.693 5.035 4.340 0.003 0.000 0.279 35 Q C -0.079 175.894 176.000 -0.044 0.000 1.105 35 Q CA -0.225 55.555 55.803 -0.038 0.000 0.815 35 Q CB 2.244 30.939 28.738 -0.071 0.000 1.403 35 Q HN 0.479 nan 8.270 nan 0.000 0.435 36 T N -2.391 112.171 114.554 0.013 0.000 2.916 36 T HA 0.721 5.073 4.350 0.003 0.000 0.292 36 T C -0.655 173.975 174.700 -0.117 0.000 1.055 36 T CA -0.823 61.246 62.100 -0.052 0.000 1.009 36 T CB 1.897 70.738 68.868 -0.044 0.000 1.118 36 T HN 0.351 nan 8.240 nan 0.000 0.497 37 S N 0.643 116.193 115.700 -0.250 0.000 2.571 37 S HA 0.698 5.170 4.470 0.003 0.000 0.284 37 S C -2.025 172.424 174.600 -0.252 0.000 1.128 37 S CA -0.676 57.443 58.200 -0.134 0.000 0.970 37 S CB 0.589 63.769 63.200 -0.034 0.000 1.039 37 S HN 0.643 nan 8.310 nan 0.000 0.485 38 Y N 2.458 122.860 120.300 0.169 0.000 2.477 38 Y HA 0.605 5.158 4.550 0.004 0.000 0.347 38 Y C -0.225 175.781 175.900 0.177 0.000 0.981 38 Y CA -0.833 57.392 58.100 0.207 0.000 1.033 38 Y CB 1.837 40.419 38.460 0.204 0.000 1.245 38 Y HN 0.733 nan 8.280 nan 0.000 0.455 39 D N 0.877 121.492 120.400 0.360 0.000 2.655 39 D HA 0.674 5.316 4.640 0.003 0.000 0.229 39 D C -1.661 174.833 176.300 0.323 0.000 1.229 39 D CA -0.725 53.450 54.000 0.292 0.000 0.807 39 D CB 1.672 42.608 40.800 0.227 0.000 1.514 39 D HN 0.657 nan 8.370 nan 0.000 0.444 40 A N 1.163 124.160 122.820 0.296 0.000 2.325 40 A HA 0.838 5.160 4.320 0.003 0.000 0.333 40 A C -0.735 177.073 177.584 0.374 0.000 1.155 40 A CA -0.794 51.397 52.037 0.256 0.000 0.814 40 A CB 1.094 20.239 19.000 0.242 0.000 1.206 40 A HN 0.636 nan 8.150 nan 0.000 0.482 41 W N 0.428 121.891 121.300 0.272 0.000 3.025 41 W HA 0.657 5.319 4.660 0.003 0.000 0.343 41 W C -2.108 174.434 176.519 0.039 0.000 1.246 41 W CA -1.050 56.290 57.345 -0.008 0.000 1.178 41 W CB 0.642 30.004 29.460 -0.163 0.000 1.463 41 W HN 0.922 nan 8.180 nan 0.000 0.578 42 Y N -0.386 119.997 120.300 0.138 0.000 2.581 42 Y HA 0.803 5.355 4.550 0.004 0.000 0.345 42 Y C -1.313 174.812 175.900 0.375 0.000 1.036 42 Y CA -1.664 56.541 58.100 0.175 0.000 1.042 42 Y CB 2.216 40.659 38.460 -0.028 0.000 1.289 42 Y HN 0.614 nan 8.280 nan 0.000 0.471 43 E N 1.863 122.414 120.200 0.584 0.000 2.381 43 E HA 0.177 4.529 4.350 0.003 0.000 0.286 43 E C -2.549 174.257 176.600 0.342 0.000 0.960 43 E CA -0.654 55.988 56.400 0.404 0.000 0.793 43 E CB 1.517 31.308 29.700 0.151 0.000 1.225 43 E HN 0.828 nan 8.360 nan 0.000 0.420 44 W N 7.666 129.042 121.300 0.127 0.000 2.374 44 W HA 0.262 4.924 4.660 0.003 0.000 0.302 44 W C -1.404 175.096 176.519 -0.032 0.000 0.942 44 W CA -0.895 56.375 57.345 -0.126 0.000 1.666 44 W CB 0.044 29.197 29.460 -0.511 0.000 1.593 44 W HN 0.602 nan 8.180 nan 0.000 0.412 45 Y N 7.677 127.995 120.300 0.030 0.000 2.702 45 Y HA -0.008 4.543 4.550 0.003 0.000 0.336 45 Y C -0.953 175.009 175.900 0.104 0.000 1.235 45 Y CA -0.310 57.785 58.100 -0.009 0.000 1.492 45 Y CB 0.722 39.114 38.460 -0.113 0.000 1.308 45 Y HN 0.249 nan 8.280 nan 0.000 0.589 46 P HA -0.052 nan 4.420 nan 0.000 0.249 46 P C -0.371 176.599 177.300 -0.550 0.000 1.241 46 P CA 0.451 62.927 63.100 -1.040 0.000 0.781 46 P CB 0.095 31.253 31.700 -0.902 0.000 1.088 47 D N 0.195 120.449 120.400 -0.243 0.000 2.371 47 D HA 0.031 4.673 4.640 0.003 0.000 0.242 47 D C 0.045 176.193 176.300 -0.254 0.000 1.218 47 D CA -0.319 53.567 54.000 -0.190 0.000 0.945 47 D CB 0.287 41.152 40.800 0.110 0.000 1.137 47 D HN -0.069 nan 8.370 nan 0.000 0.464 48 Y N -0.185 120.000 120.300 -0.190 0.000 2.330 48 Y HA 0.347 4.899 4.550 0.003 0.000 0.341 48 Y C 0.948 176.471 175.900 -0.629 0.000 1.278 48 Y CA -0.492 57.341 58.100 -0.444 0.000 1.453 48 Y CB 0.335 38.404 38.460 -0.651 0.000 1.342 48 Y HN 0.272 nan 8.280 nan 0.000 0.590 49 A N 1.663 124.218 122.820 -0.441 0.000 2.354 49 A HA 0.563 4.885 4.320 0.003 0.000 0.269 49 A C -1.562 175.566 177.584 -0.760 0.000 1.109 49 A CA -0.301 51.444 52.037 -0.487 0.000 0.800 49 A CB -0.168 18.507 19.000 -0.542 0.000 1.045 49 A HN 0.637 nan 8.150 nan 0.000 0.489 50 Y N 0.483 120.443 120.300 -0.567 0.000 2.499 50 Y HA 0.363 4.915 4.550 0.003 0.000 0.347 50 Y C -0.201 175.318 175.900 -0.635 0.000 0.987 50 Y CA -0.943 56.775 58.100 -0.636 0.000 1.044 50 Y CB 1.806 39.791 38.460 -0.792 0.000 1.245 50 Y HN 0.614 nan 8.280 nan 0.000 0.461 51 D N 1.437 121.746 120.400 -0.152 0.000 2.264 51 D HA 0.190 4.832 4.640 0.003 0.000 0.249 51 D C -0.976 175.339 176.300 0.025 0.000 1.070 51 D CA -0.086 53.902 54.000 -0.020 0.000 0.912 51 D CB 0.948 41.788 40.800 0.066 0.000 1.193 51 D HN 0.230 nan 8.370 nan 0.000 0.427 52 F N 1.073 121.131 119.950 0.181 0.000 2.368 52 F HA 0.084 4.613 4.527 0.003 0.000 0.362 52 F C 1.670 177.549 175.800 0.132 0.000 1.137 52 F CA -0.239 57.876 58.000 0.193 0.000 1.161 52 F CB 0.738 39.847 39.000 0.180 0.000 1.265 52 F HN 0.132 nan 8.300 nan 0.000 0.530 53 S N 0.562 116.434 115.700 0.287 0.000 2.496 53 S HA -0.099 4.373 4.470 0.003 0.000 0.224 53 S C 1.047 175.740 174.600 0.155 0.000 0.996 53 S CA 0.615 58.925 58.200 0.185 0.000 0.927 53 S CB -0.198 63.081 63.200 0.131 0.000 0.774 53 S HN 0.676 nan 8.310 nan 0.000 0.524 54 D N 0.923 121.424 120.400 0.169 0.000 2.561 54 D HA 0.243 4.884 4.640 0.003 0.000 0.232 54 D C -0.048 176.296 176.300 0.072 0.000 1.198 54 D CA -0.129 53.934 54.000 0.106 0.000 0.826 54 D CB -0.219 40.637 40.800 0.093 0.000 0.992 54 D HN 0.325 nan 8.370 nan 0.000 0.490 55 I N -0.283 120.339 120.570 0.087 0.000 2.644 55 I HA 0.222 4.393 4.170 0.003 0.000 0.291 55 I C -1.301 174.859 176.117 0.072 0.000 1.180 55 I CA -0.322 61.007 61.300 0.047 0.000 1.040 55 I CB 2.184 40.178 38.000 -0.010 0.000 1.255 55 I HN -0.261 nan 8.210 nan 0.000 0.422 56 T N 7.626 122.211 114.554 0.052 0.000 2.799 56 T HA 0.552 4.903 4.350 0.003 0.000 0.286 56 T C -0.274 174.454 174.700 0.047 0.000 0.973 56 T CA -0.315 61.822 62.100 0.062 0.000 1.035 56 T CB 0.823 69.720 68.868 0.048 0.000 0.932 56 T HN 0.207 nan 8.240 nan 0.000 0.469 57 I N 2.942 123.556 120.570 0.073 0.000 2.406 57 I HA 0.475 4.647 4.170 0.003 0.000 0.290 57 I C 0.213 176.300 176.117 -0.050 0.000 0.999 57 I CA -0.584 60.731 61.300 0.024 0.000 1.124 57 I CB 1.496 39.559 38.000 0.106 0.000 1.289 57 I HN 0.548 nan 8.210 nan 0.000 0.441 58 S N 3.786 119.375 115.700 -0.184 0.000 2.599 58 S HA 0.338 4.810 4.470 0.003 0.000 0.294 58 S C -0.305 174.009 174.600 -0.478 0.000 1.094 58 S CA -0.725 57.319 58.200 -0.260 0.000 0.931 58 S CB 2.565 65.712 63.200 -0.088 0.000 1.093 58 S HN 0.560 nan 8.310 nan 0.000 0.488 59 E N 0.558 120.481 120.200 -0.462 0.000 2.452 59 E HA 0.211 4.563 4.350 0.003 0.000 0.261 59 E C 1.171 177.656 176.600 -0.192 0.000 0.987 59 E CA 1.419 57.615 56.400 -0.340 0.000 0.926 59 E CB 0.439 30.111 29.700 -0.046 0.000 0.934 59 E HN 1.020 nan 8.360 nan 0.000 0.452 60 G N 4.465 113.160 108.800 -0.175 0.000 2.225 60 G HA2 -0.239 3.723 3.960 0.003 0.000 0.254 60 G HA3 -0.239 3.723 3.960 0.003 0.000 0.254 60 G C 0.044 174.879 174.900 -0.107 0.000 0.988 60 G CA 0.337 45.368 45.100 -0.116 0.000 0.625 60 G HN 0.601 nan 8.290 nan 0.000 0.527 61 D N 0.934 121.256 120.400 -0.130 0.000 2.399 61 D HA 0.499 5.141 4.640 0.003 0.000 0.241 61 D C 0.386 176.638 176.300 -0.081 0.000 1.133 61 D CA 0.426 54.369 54.000 -0.095 0.000 0.890 61 D CB 1.182 41.923 40.800 -0.098 0.000 1.201 61 D HN 0.111 nan 8.370 nan 0.000 0.432 62 S N 1.404 117.070 115.700 -0.056 0.000 2.452 62 S HA 0.359 4.831 4.470 0.003 0.000 0.284 62 S C 0.000 174.583 174.600 -0.030 0.000 1.171 62 S CA -0.709 57.465 58.200 -0.042 0.000 1.064 62 S CB 0.397 63.578 63.200 -0.031 0.000 0.967 62 S HN 0.205 nan 8.310 nan 0.000 0.484 63 I N 3.343 123.901 120.570 -0.021 0.000 2.474 63 I HA 0.467 4.639 4.170 0.003 0.000 0.294 63 I C 0.060 176.193 176.117 0.027 0.000 1.005 63 I CA -0.761 60.538 61.300 -0.001 0.000 1.113 63 I CB 1.754 39.760 38.000 0.011 0.000 1.289 63 I HN 0.505 nan 8.210 nan 0.000 0.436 64 K N 5.828 126.246 120.400 0.031 0.000 2.358 64 K HA 0.654 4.976 4.320 0.003 0.000 0.260 64 K C -1.178 175.461 176.600 0.064 0.000 0.956 64 K CA -0.488 55.835 56.287 0.060 0.000 0.834 64 K CB 1.701 34.228 32.500 0.044 0.000 1.102 64 K HN 0.492 nan 8.250 nan 0.000 0.431 65 V N 0.350 120.331 119.914 0.113 0.000 2.581 65 V HA 0.719 4.841 4.120 0.003 0.000 0.303 65 V C -0.706 175.454 176.094 0.110 0.000 1.041 65 V CA -0.448 61.914 62.300 0.103 0.000 0.907 65 V CB 1.651 33.553 31.823 0.132 0.000 0.994 65 V HN 0.752 nan 8.190 nan 0.000 0.442 66 T N 3.379 117.984 114.554 0.085 0.000 3.032 66 T HA 0.649 5.001 4.350 0.003 0.000 0.312 66 T C -0.588 174.160 174.700 0.080 0.000 1.078 66 T CA -0.470 61.676 62.100 0.077 0.000 1.028 66 T CB 1.665 70.573 68.868 0.067 0.000 1.091 66 T HN 1.371 nan 8.240 nan 0.000 0.457 67 V N 0.319 120.266 119.914 0.055 0.000 2.680 67 V HA 0.871 4.993 4.120 0.003 0.000 0.309 67 V C -0.792 175.325 176.094 0.037 0.000 1.052 67 V CA -0.835 61.500 62.300 0.059 0.000 0.908 67 V CB 1.982 33.812 31.823 0.012 0.000 1.001 67 V HN 0.908 nan 8.190 nan 0.000 0.431 68 E N 2.270 122.510 120.200 0.067 0.000 2.292 68 E HA 0.754 5.106 4.350 0.003 0.000 0.272 68 E C -0.918 175.731 176.600 0.082 0.000 0.881 68 E CA -0.882 55.554 56.400 0.059 0.000 0.754 68 E CB 2.421 32.165 29.700 0.073 0.000 1.201 68 E HN 1.144 nan 8.360 nan 0.000 0.425 69 A N 1.238 124.092 122.820 0.057 0.000 2.287 69 A HA 0.399 4.721 4.320 0.003 0.000 0.317 69 A C 0.706 178.350 177.584 0.101 0.000 1.220 69 A CA -0.557 51.536 52.037 0.093 0.000 0.835 69 A CB 0.479 19.501 19.000 0.038 0.000 1.180 69 A HN 0.700 nan 8.150 nan 0.000 0.500 70 T N -1.034 113.599 114.554 0.132 0.000 3.065 70 T HA 0.325 4.677 4.350 0.003 0.000 0.252 70 T C 0.759 175.512 174.700 0.087 0.000 1.099 70 T CA 0.770 62.927 62.100 0.096 0.000 1.063 70 T CB -0.462 68.460 68.868 0.090 0.000 0.948 70 T HN 1.626 nan 8.240 nan 0.000 0.506 71 S N -0.499 115.270 115.700 0.115 0.000 2.655 71 S HA 0.413 4.885 4.470 0.003 0.000 0.266 71 S C -0.193 174.493 174.600 0.144 0.000 1.149 71 S CA -1.074 57.185 58.200 0.098 0.000 0.818 71 S CB 1.210 64.455 63.200 0.074 0.000 1.130 71 S HN 0.015 nan 8.310 nan 0.000 0.476 72 K N 0.732 121.205 120.400 0.121 0.000 2.442 72 K HA 0.068 4.390 4.320 0.003 0.000 0.198 72 K C 0.849 177.606 176.600 0.261 0.000 1.042 72 K CA 1.197 57.579 56.287 0.159 0.000 0.958 72 K CB -0.151 32.410 32.500 0.102 0.000 0.766 72 K HN 0.680 nan 8.250 nan 0.000 0.474 73 S N -0.846 114.959 115.700 0.176 0.000 2.952 73 S HA 0.132 4.604 4.470 0.003 0.000 0.251 73 S C -0.180 174.324 174.600 -0.160 0.000 1.021 73 S CA -0.736 57.469 58.200 0.009 0.000 1.067 73 S CB 0.407 63.565 63.200 -0.069 0.000 1.002 73 S HN 0.089 nan 8.310 nan 0.000 0.574 74 S N -0.852 114.923 115.700 0.125 0.000 2.550 74 S HA 0.953 5.425 4.470 0.003 0.000 0.270 74 S C -0.201 174.628 174.600 0.383 0.000 1.145 74 S CA -0.290 57.987 58.200 0.129 0.000 0.852 74 S CB 1.406 64.650 63.200 0.073 0.000 1.119 74 S HN 1.320 nan 8.310 nan 0.000 0.465 75 G N 0.658 109.723 108.800 0.441 0.000 2.360 75 G HA2 0.641 4.603 3.960 0.003 0.000 0.276 75 G HA3 0.641 4.603 3.960 0.003 0.000 0.276 75 G C -0.994 174.201 174.900 0.492 0.000 1.256 75 G CA 0.018 45.369 45.100 0.418 0.000 0.890 75 G HN 2.086 nan 8.290 nan 0.000 0.486 76 S N -1.555 114.401 115.700 0.426 0.000 2.596 76 S HA 0.914 5.386 4.470 0.003 0.000 0.270 76 S C -0.719 174.098 174.600 0.361 0.000 1.155 76 S CA 0.158 58.580 58.200 0.370 0.000 0.827 76 S CB 1.594 64.890 63.200 0.160 0.000 1.130 76 S HN 2.437 nan 8.310 nan 0.000 0.467 77 A N 1.004 124.027 122.820 0.338 0.000 2.356 77 A HA 0.848 5.169 4.320 0.003 0.000 0.310 77 A C -0.509 177.234 177.584 0.265 0.000 1.075 77 A CA -0.685 51.554 52.037 0.336 0.000 0.746 77 A CB 1.531 20.823 19.000 0.487 0.000 1.221 77 A HN 0.840 nan 8.150 nan 0.000 0.443 78 T N 1.433 116.081 114.554 0.156 0.000 2.886 78 T HA 0.575 4.927 4.350 0.003 0.000 0.292 78 T C -0.990 173.691 174.700 -0.031 0.000 1.012 78 T CA -0.372 61.744 62.100 0.026 0.000 0.982 78 T CB 1.541 70.415 68.868 0.011 0.000 1.018 78 T HN 0.546 nan 8.240 nan 0.000 0.451 79 V N 2.953 122.749 119.914 -0.196 0.000 2.443 79 V HA 0.501 4.623 4.120 0.003 0.000 0.293 79 V C -0.218 175.775 176.094 -0.168 0.000 1.021 79 V CA -0.730 61.468 62.300 -0.170 0.000 0.848 79 V CB 1.632 33.312 31.823 -0.239 0.000 0.998 79 V HN 0.889 nan 8.190 nan 0.000 0.424 80 E N 4.219 124.370 120.200 -0.081 0.000 2.176 80 E HA 0.323 4.675 4.350 0.003 0.000 0.267 80 E C -0.818 175.756 176.600 -0.043 0.000 0.893 80 E CA -0.680 55.681 56.400 -0.065 0.000 0.761 80 E CB 1.273 30.951 29.700 -0.037 0.000 1.133 80 E HN 0.636 nan 8.360 nan 0.000 0.409 81 N N 5.798 124.471 118.700 -0.046 0.000 2.558 81 N HA 0.110 4.852 4.740 0.003 0.000 0.233 81 N C 0.831 176.324 175.510 -0.027 0.000 1.038 81 N CA -0.047 52.983 53.050 -0.033 0.000 0.934 81 N CB 0.630 39.097 38.487 -0.032 0.000 1.175 81 N HN 0.678 nan 8.380 nan 0.000 0.512 82 L N 1.768 122.978 121.223 -0.022 0.000 2.131 82 L HA -0.143 4.199 4.340 0.003 0.000 0.210 82 L C 1.873 178.732 176.870 -0.019 0.000 1.092 82 L CA 1.050 55.880 54.840 -0.018 0.000 0.759 82 L CB -0.457 41.595 42.059 -0.012 0.000 0.903 82 L HN 0.437 nan 8.230 nan 0.000 0.435 83 T N -1.292 113.248 114.554 -0.024 0.000 2.777 83 T HA -0.143 4.208 4.350 0.003 0.000 0.266 83 T C 1.836 176.524 174.700 -0.020 0.000 1.040 83 T CA 1.949 64.034 62.100 -0.024 0.000 1.141 83 T CB -0.260 68.589 68.868 -0.032 0.000 0.868 83 T HN 0.550 nan 8.240 nan 0.000 0.444 84 T N -1.861 112.681 114.554 -0.020 0.000 3.040 84 T HA 0.448 4.800 4.350 0.003 0.000 0.250 84 T C 1.761 176.452 174.700 -0.014 0.000 1.058 84 T CA 0.692 62.783 62.100 -0.015 0.000 0.988 84 T CB 0.194 69.054 68.868 -0.013 0.000 0.993 84 T HN 0.500 nan 8.240 nan 0.000 0.519 85 G N 1.258 110.048 108.800 -0.017 0.000 2.159 85 G HA2 -0.247 3.715 3.960 0.003 0.000 0.256 85 G HA3 -0.247 3.715 3.960 0.003 0.000 0.256 85 G C -0.183 174.703 174.900 -0.022 0.000 0.977 85 G CA 0.054 45.144 45.100 -0.017 0.000 0.652 85 G HN 0.674 nan 8.290 nan 0.000 0.531 86 Q N 0.132 119.915 119.800 -0.027 0.000 2.259 86 Q HA 0.624 4.966 4.340 0.003 0.000 0.249 86 Q C -0.053 175.912 176.000 -0.058 0.000 0.914 86 Q CA 0.279 56.060 55.803 -0.037 0.000 0.904 86 Q CB 1.716 30.435 28.738 -0.033 0.000 1.213 86 Q HN 0.239 nan 8.270 nan 0.000 0.428 87 S N 1.299 116.955 115.700 -0.073 0.000 2.572 87 S HA 0.615 5.087 4.470 0.003 0.000 0.274 87 S C -1.359 173.156 174.600 -0.142 0.000 1.150 87 S CA -0.720 57.418 58.200 -0.104 0.000 0.944 87 S CB 1.157 64.316 63.200 -0.069 0.000 1.071 87 S HN 0.453 nan 8.310 nan 0.000 0.479 88 V N 1.909 121.669 119.914 -0.257 0.000 2.789 88 V HA 0.923 5.045 4.120 0.003 0.000 0.311 88 V C -0.561 175.319 176.094 -0.357 0.000 1.073 88 V CA -0.462 61.638 62.300 -0.333 0.000 0.921 88 V CB 1.574 33.064 31.823 -0.556 0.000 1.009 88 V HN 0.741 nan 8.190 nan 0.000 0.426 89 T N 2.894 117.374 114.554 -0.123 0.000 2.916 89 T HA 0.533 4.885 4.350 0.003 0.000 0.298 89 T C -1.320 173.442 174.700 0.103 0.000 1.031 89 T CA -0.281 61.821 62.100 0.003 0.000 0.993 89 T CB 1.174 70.030 68.868 -0.020 0.000 1.045 89 T HN 1.094 nan 8.240 nan 0.000 0.454 90 H N 1.195 120.275 119.070 0.017 0.000 2.511 90 H HA 0.564 5.122 4.556 0.003 0.000 0.328 90 H C -0.522 174.547 175.328 -0.431 0.000 1.044 90 H CA -0.127 55.697 56.048 -0.372 0.000 1.212 90 H CB 0.868 29.955 29.762 -1.126 0.000 1.428 90 H HN 0.452 nan 8.280 nan 0.000 0.483 91 T N 6.527 120.584 114.554 -0.829 0.000 2.767 91 T HA 0.240 4.591 4.350 0.003 0.000 0.284 91 T C -0.630 173.728 174.700 -0.571 0.000 0.973 91 T CA -0.384 61.439 62.100 -0.462 0.000 0.996 91 T CB 0.044 68.761 68.868 -0.252 0.000 0.927 91 T HN 0.382 nan 8.240 nan 0.000 0.456 92 F N 1.996 121.907 119.950 -0.066 0.000 2.293 92 F HA 0.274 4.803 4.527 0.003 0.000 0.370 92 F C 1.579 177.331 175.800 -0.080 0.000 1.090 92 F CA -0.751 57.229 58.000 -0.032 0.000 1.133 92 F CB 0.781 39.834 39.000 0.088 0.000 1.360 92 F HN 0.530 nan 8.300 nan 0.000 0.489 93 S N 1.151 116.868 115.700 0.029 0.000 2.515 93 S HA 0.329 4.801 4.470 0.003 0.000 0.231 93 S C 1.143 175.729 174.600 -0.024 0.000 0.987 93 S CA 0.612 58.810 58.200 -0.003 0.000 0.936 93 S CB -0.136 63.043 63.200 -0.035 0.000 0.766 93 S HN 0.973 nan 8.310 nan 0.000 0.528 94 G N 1.007 109.772 108.800 -0.059 0.000 2.332 94 G HA2 0.175 4.137 3.960 0.003 0.000 0.265 94 G HA3 0.175 4.137 3.960 0.003 0.000 0.265 94 G C -1.019 173.798 174.900 -0.137 0.000 1.329 94 G CA -0.450 44.577 45.100 -0.123 0.000 0.949 94 G HN -0.042 nan 8.290 nan 0.000 0.476 95 N N -1.419 117.203 118.700 -0.129 0.000 2.741 95 N HA -0.181 4.560 4.740 0.003 0.000 0.250 95 N C 0.831 176.245 175.510 -0.159 0.000 1.115 95 N CA 1.368 54.354 53.050 -0.107 0.000 0.724 95 N CB -1.977 36.477 38.487 -0.056 0.000 1.090 95 N HN 1.729 nan 8.380 nan 0.000 0.558 96 V N -1.973 117.755 119.914 -0.309 0.000 3.336 96 V HA 0.261 4.383 4.120 0.003 0.000 0.304 96 V C 1.309 177.228 176.094 -0.292 0.000 1.073 96 V CA -0.129 61.882 62.300 -0.483 0.000 1.074 96 V CB 1.056 32.146 31.823 -1.223 0.000 1.161 96 V HN 0.126 nan 8.190 nan 0.000 0.460 97 E N 0.974 121.027 120.200 -0.245 0.000 2.481 97 E HA 0.417 4.768 4.350 0.003 0.000 0.198 97 E C 0.550 177.114 176.600 -0.061 0.000 1.027 97 E CA 0.521 56.847 56.400 -0.123 0.000 0.900 97 E CB 0.887 30.520 29.700 -0.112 0.000 0.993 97 E HN 1.020 nan 8.360 nan 0.000 0.482 98 G N 0.675 109.472 108.800 -0.005 0.000 2.755 98 G HA2 0.203 4.165 3.960 0.003 0.000 0.297 98 G HA3 0.203 4.165 3.960 0.003 0.000 0.297 98 G C -1.712 173.344 174.900 0.259 0.000 1.441 98 G CA -0.775 44.404 45.100 0.132 0.000 0.964 98 G HN -0.165 nan 8.290 nan 0.000 0.540 99 D N 0.967 121.472 120.400 0.175 0.000 2.210 99 D HA 0.404 5.045 4.640 0.003 0.000 0.249 99 D C 0.735 177.143 176.300 0.180 0.000 1.078 99 D CA -0.062 54.049 54.000 0.185 0.000 0.875 99 D CB 2.027 42.885 40.800 0.097 0.000 1.175 99 D HN 0.211 nan 8.370 nan 0.000 0.440 100 L N 1.070 122.409 121.223 0.193 0.000 2.436 100 L HA 0.160 4.502 4.340 0.003 0.000 0.265 100 L C 1.152 178.050 176.870 0.046 0.000 1.168 100 L CA -0.641 54.241 54.840 0.070 0.000 0.815 100 L CB 0.884 42.952 42.059 0.016 0.000 1.109 100 L HN 0.539 nan 8.230 nan 0.000 0.462 101 c N -0.909 117.698 118.600 0.013 0.000 2.700 101 c HA 0.078 4.650 4.570 0.003 0.000 0.297 101 c C 0.939 175.028 174.090 -0.001 0.000 1.293 101 c CA -0.284 56.051 56.329 0.011 0.000 1.756 101 c CB -0.766 41.746 42.510 0.004 0.000 2.210 101 c HN 0.994 nan 8.230 nan 0.000 0.553 102 E N 0.298 120.486 120.200 -0.021 0.000 2.553 102 E HA -0.210 4.142 4.350 0.003 0.000 0.264 102 E C 0.826 177.409 176.600 -0.028 0.000 1.068 102 E CA 0.774 57.156 56.400 -0.030 0.000 0.774 102 E CB -1.684 28.008 29.700 -0.013 0.000 1.349 102 E HN 0.852 nan 8.360 nan 0.000 0.404 103 T N -3.521 111.015 114.554 -0.030 0.000 3.022 103 T HA 0.127 4.479 4.350 0.003 0.000 0.250 103 T C 0.411 175.090 174.700 -0.034 0.000 1.060 103 T CA 0.177 62.263 62.100 -0.024 0.000 1.013 103 T CB 0.115 68.975 68.868 -0.014 0.000 0.982 103 T HN 0.179 nan 8.240 nan 0.000 0.508 104 N N 0.596 119.263 118.700 -0.055 0.000 2.238 104 N HA 0.669 5.411 4.740 0.003 0.000 0.302 104 N C -1.591 173.845 175.510 -0.123 0.000 1.072 104 N CA -0.950 52.057 53.050 -0.071 0.000 0.792 104 N CB 2.077 40.527 38.487 -0.062 0.000 1.425 104 N HN 0.313 nan 8.380 nan 0.000 0.478 105 A N 1.644 124.358 122.820 -0.176 0.000 2.359 105 A HA 0.595 4.916 4.320 0.003 0.000 0.303 105 A C -1.036 176.235 177.584 -0.522 0.000 1.066 105 A CA -0.610 51.223 52.037 -0.341 0.000 0.730 105 A CB 1.088 19.900 19.000 -0.313 0.000 1.211 105 A HN 0.696 nan 8.150 nan 0.000 0.439 106 E N 2.038 121.808 120.200 -0.716 0.000 2.413 106 E HA 0.404 4.756 4.350 0.003 0.000 0.277 106 E C -1.840 174.143 176.600 -1.028 0.000 0.958 106 E CA -0.723 55.246 56.400 -0.718 0.000 0.779 106 E CB 1.344 30.830 29.700 -0.357 0.000 1.278 106 E HN 0.682 nan 8.360 nan 0.000 0.456 107 W N 2.273 123.256 121.300 -0.528 0.000 2.499 107 W HA 0.491 5.152 4.660 0.003 0.000 0.320 107 W C -0.773 175.254 176.519 -0.820 0.000 1.010 107 W CA -0.716 56.065 57.345 -0.940 0.000 1.267 107 W CB 1.372 30.141 29.460 -1.152 0.000 1.316 107 W HN 0.308 nan 8.180 nan 0.000 0.431 108 I N 3.197 123.327 120.570 -0.734 0.000 2.730 108 I HA 0.410 4.582 4.170 0.003 0.000 0.298 108 I C -0.394 175.550 176.117 -0.288 0.000 1.089 108 I CA -1.231 59.703 61.300 -0.611 0.000 1.041 108 I CB 2.022 39.257 38.000 -1.275 0.000 1.235 108 I HN -0.116 nan 8.210 nan 0.000 0.423 109 V N 4.614 124.525 119.914 -0.004 0.000 2.384 109 V HA 0.407 4.529 4.120 0.003 0.000 0.287 109 V C -0.032 176.190 176.094 0.212 0.000 1.020 109 V CA -0.539 61.842 62.300 0.135 0.000 0.850 109 V CB 1.902 33.776 31.823 0.086 0.000 0.987 109 V HN 0.787 nan 8.190 nan 0.000 0.436 110 E N 3.068 123.477 120.200 0.350 0.000 2.256 110 E HA 0.392 4.744 4.350 0.003 0.000 0.267 110 E C -1.466 175.372 176.600 0.396 0.000 0.892 110 E CA -0.750 55.878 56.400 0.379 0.000 0.775 110 E CB 2.010 32.060 29.700 0.584 0.000 1.207 110 E HN 0.642 nan 8.360 nan 0.000 0.420 111 D N 4.056 124.517 120.400 0.101 0.000 2.467 111 D HA 0.168 4.810 4.640 0.003 0.000 0.220 111 D C -0.768 175.529 176.300 -0.004 0.000 1.103 111 D CA -0.499 53.465 54.000 -0.060 0.000 0.886 111 D CB -0.239 40.254 40.800 -0.511 0.000 1.025 111 D HN 0.316 nan 8.370 nan 0.000 0.514 112 F N 0.742 120.734 119.950 0.070 0.000 2.406 112 F HA 0.479 5.008 4.527 0.003 0.000 0.327 112 F C 0.579 176.363 175.800 -0.027 0.000 1.153 112 F CA -1.023 56.971 58.000 -0.009 0.000 1.218 112 F CB 0.255 39.205 39.000 -0.082 0.000 1.215 112 F HN 0.069 nan 8.300 nan 0.000 0.570 113 E N 0.573 120.885 120.200 0.186 0.000 2.338 113 E HA 0.421 4.772 4.350 0.003 0.000 0.272 113 E C -0.744 175.943 176.600 0.147 0.000 1.029 113 E CA -0.318 56.134 56.400 0.087 0.000 0.872 113 E CB 1.104 30.836 29.700 0.053 0.000 1.015 113 E HN 0.615 nan 8.360 nan 0.000 0.417 114 S N 1.573 117.308 115.700 0.059 0.000 2.605 114 S HA 0.552 5.024 4.470 0.003 0.000 0.279 114 S C -0.022 174.584 174.600 0.010 0.000 1.166 114 S CA 0.177 58.416 58.200 0.064 0.000 0.975 114 S CB 0.575 63.836 63.200 0.103 0.000 1.111 114 S HN 0.935 nan 8.310 nan 0.000 0.465 115 G N 4.741 113.545 108.800 0.008 0.000 2.509 115 G HA2 -0.219 3.742 3.960 0.003 0.000 0.256 115 G HA3 -0.219 3.742 3.960 0.003 0.000 0.256 115 G C 0.080 174.977 174.900 -0.005 0.000 1.152 115 G CA 0.532 45.629 45.100 -0.005 0.000 0.951 115 G HN 0.639 nan 8.290 nan 0.000 0.559 116 D N 1.136 121.530 120.400 -0.011 0.000 2.323 116 D HA 0.251 4.893 4.640 0.003 0.000 0.209 116 D C 1.783 178.077 176.300 -0.009 0.000 0.973 116 D CA 1.820 55.814 54.000 -0.009 0.000 0.874 116 D CB 0.332 41.125 40.800 -0.010 0.000 0.930 116 D HN 0.788 nan 8.370 nan 0.000 0.521 117 S N -1.258 114.434 115.700 -0.014 0.000 3.939 117 S HA 0.420 4.892 4.470 0.003 0.000 0.302 117 S C -0.356 174.228 174.600 -0.027 0.000 1.108 117 S CA -0.807 57.382 58.200 -0.018 0.000 1.225 117 S CB 1.155 64.344 63.200 -0.020 0.000 1.467 117 S HN -0.070 nan 8.310 nan 0.000 0.735 118 L N 1.880 123.078 121.223 -0.042 0.000 2.357 118 L HA 0.618 4.960 4.340 0.003 0.000 0.273 118 L C 0.357 177.162 176.870 -0.107 0.000 1.080 118 L CA -1.019 53.776 54.840 -0.075 0.000 0.803 118 L CB 1.349 43.358 42.059 -0.083 0.000 1.174 118 L HN 0.527 nan 8.230 nan 0.000 0.443 119 V N 2.568 122.355 119.914 -0.212 0.000 2.843 119 V HA 0.215 4.337 4.120 0.003 0.000 0.305 119 V C 0.735 176.760 176.094 -0.114 0.000 1.065 119 V CA -0.474 61.681 62.300 -0.241 0.000 1.116 119 V CB 1.391 32.883 31.823 -0.550 0.000 0.968 119 V HN 0.904 nan 8.190 nan 0.000 0.487 120 A N 6.417 129.183 122.820 -0.089 0.000 2.546 120 A HA 0.212 4.534 4.320 0.003 0.000 0.243 120 A C -0.297 177.434 177.584 0.245 0.000 1.063 120 A CA 0.008 52.057 52.037 0.021 0.000 0.757 120 A CB -0.379 18.456 19.000 -0.275 0.000 0.991 120 A HN 0.790 nan 8.150 nan 0.000 0.503 121 F N 3.054 123.117 119.950 0.188 0.000 2.444 121 F HA 0.458 4.987 4.527 0.002 0.000 0.360 121 F C 0.796 176.789 175.800 0.322 0.000 1.106 121 F CA -0.594 57.555 58.000 0.248 0.000 1.170 121 F CB 0.384 39.545 39.000 0.269 0.000 1.113 121 F HN 0.759 nan 8.300 nan 0.000 0.521 122 A N 4.388 127.199 122.820 -0.014 0.000 2.407 122 A HA 0.210 4.531 4.320 0.003 0.000 0.248 122 A C -0.265 176.937 177.584 -0.638 0.000 1.082 122 A CA -0.516 51.430 52.037 -0.152 0.000 0.785 122 A CB 0.060 19.115 19.000 0.092 0.000 1.020 122 A HN 0.665 nan 8.150 nan 0.000 0.489 123 D N 1.892 121.766 120.400 -0.876 0.000 2.393 123 D HA 0.276 4.918 4.640 0.003 0.000 0.232 123 D C 0.182 176.037 176.300 -0.742 0.000 1.192 123 D CA -0.376 52.749 54.000 -1.458 0.000 0.882 123 D CB -0.070 39.996 40.800 -1.224 0.000 1.038 123 D HN 0.373 nan 8.370 nan 0.000 0.499 124 F N 2.011 121.698 119.950 -0.439 0.000 2.693 124 F HA 0.429 4.958 4.527 0.003 0.000 0.303 124 F C 1.481 177.168 175.800 -0.188 0.000 1.097 124 F CA -0.112 57.735 58.000 -0.255 0.000 1.330 124 F CB -0.119 38.778 39.000 -0.171 0.000 1.067 124 F HN 0.425 nan 8.300 nan 0.000 0.565 125 G N 0.770 109.324 108.800 -0.410 0.000 4.026 125 G HA2 -0.264 3.698 3.960 0.003 0.000 0.309 125 G HA3 -0.264 3.698 3.960 0.003 0.000 0.309 125 G C 0.084 174.938 174.900 -0.076 0.000 1.411 125 G CA 0.345 45.329 45.100 -0.192 0.000 1.037 125 G HN 0.803 nan 8.290 nan 0.000 0.687 126 S N -1.613 114.163 115.700 0.127 0.000 2.537 126 S HA 0.627 5.099 4.470 0.003 0.000 0.270 126 S C -1.266 173.464 174.600 0.216 0.000 1.142 126 S CA 0.200 58.542 58.200 0.236 0.000 0.870 126 S CB 2.067 65.326 63.200 0.097 0.000 1.112 126 S HN 1.364 nan 8.310 nan 0.000 0.466 127 V N 3.124 123.149 119.914 0.184 0.000 2.531 127 V HA 0.600 4.722 4.120 0.003 0.000 0.301 127 V C -0.544 175.512 176.094 -0.063 0.000 1.034 127 V CA -0.458 61.814 62.300 -0.048 0.000 0.865 127 V CB 1.990 33.697 31.823 -0.194 0.000 0.995 127 V HN 0.929 nan 8.190 nan 0.000 0.424 128 T N 5.445 119.922 114.554 -0.128 0.000 2.809 128 T HA 0.590 4.942 4.350 0.003 0.000 0.284 128 T C -0.673 173.955 174.700 -0.119 0.000 0.992 128 T CA -0.146 61.920 62.100 -0.056 0.000 0.957 128 T CB 0.620 69.477 68.868 -0.019 0.000 0.942 128 T HN 0.277 nan 8.240 nan 0.000 0.439 129 F N 3.299 123.234 119.950 -0.026 0.000 2.411 129 F HA 0.423 4.951 4.527 0.003 0.000 0.355 129 F C 1.492 177.233 175.800 -0.100 0.000 1.117 129 F CA -0.638 57.340 58.000 -0.036 0.000 1.139 129 F CB 0.970 39.941 39.000 -0.048 0.000 1.120 129 F HN 0.490 nan 8.300 nan 0.000 0.493 130 T N -0.424 114.186 114.554 0.094 0.000 2.948 130 T HA 0.322 4.674 4.350 0.003 0.000 0.285 130 T C 0.209 174.925 174.700 0.027 0.000 1.019 130 T CA -1.007 61.105 62.100 0.019 0.000 1.013 130 T CB 1.222 70.094 68.868 0.006 0.000 1.117 130 T HN 0.562 nan 8.240 nan 0.000 0.533 131 N N -0.176 118.520 118.700 -0.008 0.000 2.727 131 N HA -0.156 4.586 4.740 0.003 0.000 0.249 131 N C -0.091 175.432 175.510 0.022 0.000 1.048 131 N CA 0.803 53.859 53.050 0.010 0.000 0.714 131 N CB -1.427 37.084 38.487 0.039 0.000 0.959 131 N HN 1.097 nan 8.380 nan 0.000 0.544 132 A N 0.806 123.564 122.820 -0.104 0.000 2.437 132 A HA 0.378 4.700 4.320 0.003 0.000 0.303 132 A C 0.385 177.906 177.584 -0.106 0.000 1.324 132 A CA 0.122 51.996 52.037 -0.272 0.000 0.983 132 A CB 0.341 18.753 19.000 -0.980 0.000 1.142 132 A HN 0.298 nan 8.150 nan 0.000 0.541 133 E N 0.930 121.294 120.200 0.273 0.000 2.314 133 E HA 0.634 4.985 4.350 0.003 0.000 0.272 133 E C -0.745 176.090 176.600 0.390 0.000 0.884 133 E CA -0.739 55.827 56.400 0.276 0.000 0.753 133 E CB 2.336 32.119 29.700 0.139 0.000 1.213 133 E HN 0.725 nan 8.360 nan 0.000 0.432 134 A N 1.637 124.642 122.820 0.308 0.000 2.374 134 A HA 0.720 5.041 4.320 0.003 0.000 0.317 134 A C -0.670 176.972 177.584 0.097 0.000 1.094 134 A CA -0.606 51.529 52.037 0.162 0.000 0.765 134 A CB 1.652 20.730 19.000 0.130 0.000 1.268 134 A HN 0.451 nan 8.150 nan 0.000 0.438 135 T N 1.504 116.090 114.554 0.052 0.000 2.779 135 T HA 0.606 4.958 4.350 0.003 0.000 0.280 135 T C -0.353 174.362 174.700 0.025 0.000 0.987 135 T CA -0.292 61.833 62.100 0.041 0.000 0.966 135 T CB 1.168 70.058 68.868 0.037 0.000 0.933 135 T HN 0.767 nan 8.240 nan 0.000 0.442 136 S N 1.903 117.618 115.700 0.026 0.000 2.614 136 S HA 0.567 5.038 4.470 0.003 0.000 0.288 136 S C 0.952 175.564 174.600 0.019 0.000 1.137 136 S CA 0.254 58.465 58.200 0.019 0.000 0.992 136 S CB 0.603 63.815 63.200 0.019 0.000 1.026 136 S HN 1.293 nan 8.310 nan 0.000 0.486 137 G N 2.850 111.660 108.800 0.017 0.000 2.258 137 G HA2 -0.045 3.917 3.960 0.003 0.000 0.274 137 G HA3 -0.045 3.917 3.960 0.003 0.000 0.274 137 G C 1.329 176.240 174.900 0.018 0.000 1.021 137 G CA 0.938 46.048 45.100 0.017 0.000 0.798 137 G HN 2.265 nan 8.290 nan 0.000 0.507 138 G N -2.054 106.758 108.800 0.020 0.000 2.199 138 G HA2 0.062 4.024 3.960 0.003 0.000 0.254 138 G HA3 0.062 4.024 3.960 0.003 0.000 0.254 138 G C 0.711 175.625 174.900 0.022 0.000 0.982 138 G CA 1.391 46.503 45.100 0.021 0.000 0.632 138 G HN 2.482 nan 8.290 nan 0.000 0.529 139 S N 0.229 115.943 115.700 0.023 0.000 2.509 139 S HA 0.745 5.216 4.470 0.003 0.000 0.297 139 S C 0.039 174.659 174.600 0.033 0.000 1.118 139 S CA 0.638 58.853 58.200 0.025 0.000 1.074 139 S CB 2.034 65.247 63.200 0.022 0.000 1.038 139 S HN 1.479 nan 8.310 nan 0.000 0.498 140 T N 0.013 114.588 114.554 0.035 0.000 2.837 140 T HA 0.675 5.026 4.350 0.003 0.000 0.285 140 T C 0.089 174.818 174.700 0.048 0.000 0.984 140 T CA -0.565 61.564 62.100 0.048 0.000 1.049 140 T CB 0.610 69.506 68.868 0.048 0.000 0.947 140 T HN 1.547 nan 8.240 nan 0.000 0.472 141 V N 0.011 119.967 119.914 0.069 0.000 2.962 141 V HA 0.993 5.115 4.120 0.003 0.000 0.313 141 V C 0.314 176.458 176.094 0.084 0.000 1.099 141 V CA -0.732 61.607 62.300 0.064 0.000 0.971 141 V CB 1.482 33.346 31.823 0.068 0.000 1.028 141 V HN 1.211 nan 8.190 nan 0.000 0.430 142 G N 1.364 110.181 108.800 0.028 0.000 2.568 142 G HA2 0.691 4.653 3.960 0.003 0.000 0.293 142 G HA3 0.691 4.653 3.960 0.003 0.000 0.293 142 G C -1.706 173.153 174.900 -0.067 0.000 1.347 142 G CA -0.989 44.082 45.100 -0.049 0.000 1.039 142 G HN 0.717 nan 8.290 nan 0.000 0.523 143 P HA 0.116 nan 4.420 nan 0.000 0.253 143 P C 1.348 178.597 177.300 -0.085 0.000 1.260 143 P CA 0.158 63.138 63.100 -0.200 0.000 0.800 143 P CB 0.557 31.949 31.700 -0.513 0.000 1.162 144 S N 1.191 116.851 115.700 -0.066 0.000 2.372 144 S HA -0.155 4.317 4.470 0.003 0.000 0.227 144 S C 1.237 175.829 174.600 -0.013 0.000 1.044 144 S CA 1.706 59.883 58.200 -0.038 0.000 1.050 144 S CB -0.624 62.560 63.200 -0.028 0.000 0.901 144 S HN 0.314 nan 8.310 nan 0.000 0.447 145 D N 1.121 121.523 120.400 0.004 0.000 2.342 145 D HA 0.390 5.032 4.640 0.003 0.000 0.221 145 D C 0.317 176.633 176.300 0.028 0.000 1.101 145 D CA 0.056 54.065 54.000 0.015 0.000 0.837 145 D CB 0.020 40.831 40.800 0.017 0.000 0.938 145 D HN 0.332 nan 8.370 nan 0.000 0.508 146 A N 0.387 123.229 122.820 0.037 0.000 2.386 146 A HA 0.316 4.638 4.320 0.003 0.000 0.248 146 A C 0.659 178.267 177.584 0.040 0.000 1.082 146 A CA -0.020 52.054 52.037 0.061 0.000 0.789 146 A CB 0.361 19.427 19.000 0.110 0.000 1.025 146 A HN -0.006 nan 8.150 nan 0.000 0.490 147 T N 1.638 116.215 114.554 0.039 0.000 2.814 147 T HA 0.383 4.735 4.350 0.003 0.000 0.297 147 T C 0.060 174.777 174.700 0.028 0.000 0.956 147 T CA -0.068 62.047 62.100 0.026 0.000 1.123 147 T CB 0.424 69.303 68.868 0.019 0.000 0.902 147 T HN 0.394 nan 8.240 nan 0.000 0.528 148 V N 5.856 125.784 119.914 0.023 0.000 2.465 148 V HA 0.436 4.558 4.120 0.003 0.000 0.279 148 V C 0.182 176.290 176.094 0.024 0.000 1.045 148 V CA -0.407 61.908 62.300 0.026 0.000 0.938 148 V CB 1.138 32.975 31.823 0.023 0.000 0.986 148 V HN 0.836 nan 8.190 nan 0.000 0.467 149 M N 4.060 123.677 119.600 0.028 0.000 2.535 149 M HA 0.571 5.053 4.480 0.003 0.000 0.314 149 M C -1.311 175.013 176.300 0.041 0.000 1.153 149 M CA -0.562 54.754 55.300 0.026 0.000 0.924 149 M CB 2.328 34.938 32.600 0.016 0.000 1.710 149 M HN 0.550 nan 8.290 nan 0.000 0.451 150 D N 1.783 122.205 120.400 0.036 0.000 2.581 150 D HA 0.542 5.184 4.640 0.003 0.000 0.232 150 D C -1.135 175.181 176.300 0.027 0.000 1.143 150 D CA -0.392 53.638 54.000 0.049 0.000 0.881 150 D CB 2.592 43.419 40.800 0.046 0.000 1.500 150 D HN 0.456 nan 8.370 nan 0.000 0.458 151 I N 1.076 121.664 120.570 0.030 0.000 2.395 151 I HA 0.183 4.355 4.170 0.003 0.000 0.289 151 I C 0.381 176.483 176.117 -0.025 0.000 1.023 151 I CA 0.005 61.290 61.300 -0.025 0.000 1.350 151 I CB 0.962 38.900 38.000 -0.103 0.000 1.409 151 I HN 0.171 nan 8.210 nan 0.000 0.507 152 E N 6.798 126.977 120.200 -0.035 0.000 2.265 152 E HA 0.404 4.756 4.350 0.003 0.000 0.262 152 E C -1.525 175.057 176.600 -0.030 0.000 0.889 152 E CA -0.601 55.784 56.400 -0.025 0.000 0.789 152 E CB 1.414 31.105 29.700 -0.015 0.000 1.221 152 E HN 0.571 nan 8.360 nan 0.000 0.414 153 Q N 2.840 122.626 119.800 -0.023 0.000 2.372 153 Q HA 0.240 4.582 4.340 0.003 0.000 0.273 153 Q C -1.097 174.902 176.000 -0.001 0.000 1.078 153 Q CA -0.879 54.914 55.803 -0.017 0.000 0.806 153 Q CB 1.864 30.589 28.738 -0.021 0.000 1.332 153 Q HN 0.566 nan 8.270 nan 0.000 0.435 154 D N 1.355 121.755 120.400 0.000 0.000 2.701 154 D HA -0.208 4.434 4.640 0.003 0.000 0.235 154 D C 0.483 176.787 176.300 0.006 0.000 1.155 154 D CA 1.690 55.694 54.000 0.006 0.000 0.649 154 D CB -0.871 39.938 40.800 0.015 0.000 1.050 154 D HN 1.108 nan 8.370 nan 0.000 0.425 155 G N -0.730 108.070 108.800 0.001 0.000 2.198 155 G HA2 -0.277 3.685 3.960 0.003 0.000 0.260 155 G HA3 -0.277 3.685 3.960 0.003 0.000 0.260 155 G C 0.121 175.020 174.900 -0.001 0.000 1.025 155 G CA 0.540 45.640 45.100 -0.000 0.000 0.769 155 G HN 0.522 nan 8.290 nan 0.000 0.507 156 S N -1.083 114.615 115.700 -0.002 0.000 2.614 156 S HA 0.567 5.038 4.470 0.003 0.000 0.288 156 S C 0.110 174.700 174.600 -0.017 0.000 1.137 156 S CA -0.593 57.603 58.200 -0.007 0.000 0.992 156 S CB 2.523 65.726 63.200 0.005 0.000 1.026 156 S HN 0.662 nan 8.310 nan 0.000 0.486 157 V N 5.070 124.966 119.914 -0.029 0.000 2.488 157 V HA 0.230 4.352 4.120 0.003 0.000 0.277 157 V C 0.686 176.739 176.094 -0.070 0.000 1.046 157 V CA 0.031 62.310 62.300 -0.035 0.000 0.986 157 V CB 0.638 32.442 31.823 -0.032 0.000 0.989 157 V HN 0.867 nan 8.190 nan 0.000 0.475 158 L N 4.059 125.250 121.223 -0.054 0.000 2.664 158 L HA 0.249 4.591 4.340 0.003 0.000 0.233 158 L C 0.827 177.630 176.870 -0.113 0.000 1.113 158 L CA 0.299 55.071 54.840 -0.113 0.000 0.896 158 L CB 0.415 42.525 42.059 0.085 0.000 1.163 158 L HN 0.858 nan 8.230 nan 0.000 0.497 159 T N -3.359 111.201 114.554 0.010 0.000 2.868 159 T HA 0.557 4.909 4.350 0.003 0.000 0.306 159 T C -0.850 173.885 174.700 0.059 0.000 1.224 159 T CA -0.740 61.416 62.100 0.093 0.000 1.012 159 T CB 2.793 71.826 68.868 0.275 0.000 1.221 159 T HN -0.031 nan 8.240 nan 0.000 0.499 160 E N 0.536 120.783 120.200 0.079 0.000 2.241 160 E HA 0.537 4.889 4.350 0.003 0.000 0.263 160 E C -1.175 175.480 176.600 0.092 0.000 0.882 160 E CA -0.828 55.607 56.400 0.059 0.000 0.769 160 E CB 2.308 32.025 29.700 0.029 0.000 1.185 160 E HN 0.672 nan 8.360 nan 0.000 0.415 161 T N 1.607 116.209 114.554 0.080 0.000 2.829 161 T HA 0.523 4.875 4.350 0.003 0.000 0.280 161 T C -0.642 174.091 174.700 0.055 0.000 0.999 161 T CA -0.751 61.401 62.100 0.087 0.000 0.983 161 T CB 1.282 70.205 68.868 0.091 0.000 0.968 161 T HN 0.454 nan 8.240 nan 0.000 0.446 162 S N 1.000 116.730 115.700 0.050 0.000 2.536 162 S HA 0.853 5.324 4.470 0.003 0.000 0.287 162 S C -0.474 174.132 174.600 0.009 0.000 1.101 162 S CA -0.877 57.338 58.200 0.025 0.000 0.950 162 S CB 1.410 64.622 63.200 0.021 0.000 1.056 162 S HN 0.816 nan 8.310 nan 0.000 0.481 163 V N -0.286 119.620 119.914 -0.012 0.000 3.001 163 V HA 1.004 5.126 4.120 0.003 0.000 0.314 163 V C -0.064 176.000 176.094 -0.050 0.000 1.099 163 V CA -0.276 61.996 62.300 -0.046 0.000 0.989 163 V CB 1.194 32.979 31.823 -0.063 0.000 1.040 163 V HN 1.383 nan 8.190 nan 0.000 0.434 164 S N 1.284 116.938 115.700 -0.076 0.000 2.900 164 S HA 0.715 5.187 4.470 0.003 0.000 0.320 164 S C 1.112 175.661 174.600 -0.086 0.000 1.130 164 S CA -0.064 58.098 58.200 -0.064 0.000 0.863 164 S CB 0.973 64.140 63.200 -0.055 0.000 1.295 164 S HN 1.701 nan 8.310 nan 0.000 0.596 165 G N 0.120 108.879 108.800 -0.069 0.000 2.534 165 G HA2 0.075 4.037 3.960 0.003 0.000 0.217 165 G HA3 0.075 4.037 3.960 0.003 0.000 0.217 165 G C 0.327 175.167 174.900 -0.100 0.000 1.128 165 G CA 1.006 46.064 45.100 -0.071 0.000 0.784 165 G HN 0.916 nan 8.290 nan 0.000 0.542 166 D N -1.388 118.943 120.400 -0.116 0.000 2.563 166 D HA 0.165 4.807 4.640 0.003 0.000 0.256 166 D C 0.502 176.691 176.300 -0.184 0.000 1.400 166 D CA 0.241 54.157 54.000 -0.141 0.000 0.800 166 D CB -0.121 40.631 40.800 -0.081 0.000 1.145 166 D HN 0.249 nan 8.370 nan 0.000 0.501 167 S N -1.162 114.421 115.700 -0.195 0.000 2.607 167 S HA 0.791 5.263 4.470 0.003 0.000 0.273 167 S C -1.216 173.273 174.600 -0.185 0.000 1.148 167 S CA -0.771 57.324 58.200 -0.175 0.000 0.833 167 S CB 2.170 65.325 63.200 -0.075 0.000 1.130 167 S HN 0.073 nan 8.310 nan 0.000 0.470 168 V N 1.324 121.177 119.914 -0.102 0.000 2.623 168 V HA 0.648 4.769 4.120 0.003 0.000 0.304 168 V C -0.703 175.470 176.094 0.132 0.000 1.054 168 V CA -0.388 61.900 62.300 -0.021 0.000 0.882 168 V CB 1.871 33.650 31.823 -0.073 0.000 1.002 168 V HN 1.052 nan 8.190 nan 0.000 0.424 169 T N 4.153 118.767 114.554 0.100 0.000 2.792 169 T HA 0.616 4.967 4.350 0.003 0.000 0.280 169 T C -0.524 174.268 174.700 0.153 0.000 0.990 169 T CA -0.412 61.758 62.100 0.117 0.000 0.960 169 T CB 1.674 70.582 68.868 0.068 0.000 0.939 169 T HN 0.353 nan 8.240 nan 0.000 0.439 170 V N 3.979 124.019 119.914 0.210 0.000 2.409 170 V HA 0.521 4.643 4.120 0.003 0.000 0.291 170 V C 0.131 176.451 176.094 0.376 0.000 1.020 170 V CA -0.667 61.802 62.300 0.281 0.000 0.848 170 V CB 1.755 33.771 31.823 0.322 0.000 0.990 170 V HN 0.959 nan 8.190 nan 0.000 0.430 171 T N 4.296 119.022 114.554 0.287 0.000 2.823 171 T HA 0.435 4.787 4.350 0.003 0.000 0.279 171 T C -0.762 174.007 174.700 0.114 0.000 0.998 171 T CA -0.313 61.906 62.100 0.199 0.000 0.994 171 T CB 1.157 70.077 68.868 0.088 0.000 0.960 171 T HN 0.529 nan 8.240 nan 0.000 0.448 172 Y N 3.440 123.569 120.300 -0.285 0.000 2.359 172 Y HA 0.476 5.027 4.550 0.003 0.000 0.330 172 Y C -0.287 175.502 175.900 -0.184 0.000 1.143 172 Y CA 0.064 57.914 58.100 -0.418 0.000 1.318 172 Y CB 0.352 38.227 38.460 -0.974 0.000 1.234 172 Y HN 0.406 nan 8.280 nan 0.000 0.522 173 V N 0.000 119.487 119.914 -0.711 0.000 2.409 173 V HA 0.000 4.122 4.120 0.003 0.000 0.244 173 V CA 0.000 62.034 62.300 -0.444 0.000 1.235 173 V CB 0.000 31.676 31.823 -0.244 0.000 1.184 173 V HN 0.000 nan 8.190 nan 0.000 0.556