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 3ew2_1_A DATA FIRST_RESID 15 DATA SEQUENCE ASSSWQNQSG STMIIQVDSF GNVSGQYVNR AQGTGcQNSP YPLTGRVNGT DATA SEQUENCE FIAFSVGWNN STENcNSATG WTGYAQVNGN NTEIVTSWNL AYEGGSGPAI DATA SEQUENCE EQGQDTFQYV PTTE 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 15 A HA 0.000 nan 4.320 nan 0.000 0.244 15 A C 0.000 177.598 177.584 0.023 0.000 1.274 15 A CA 0.000 52.040 52.037 0.006 0.000 0.836 15 A CB 0.000 18.995 19.000 -0.008 0.000 0.831 16 S N 0.690 116.405 115.700 0.025 0.000 2.473 16 S HA 0.727 5.197 4.470 0.000 0.000 0.307 16 S C -0.482 174.149 174.600 0.051 0.000 1.094 16 S CA 0.549 58.769 58.200 0.033 0.000 1.070 16 S CB 1.170 64.375 63.200 0.009 0.000 1.019 16 S HN 1.817 nan 8.310 nan 0.000 0.480 17 S N 2.820 118.570 115.700 0.082 0.000 2.547 17 S HA 0.723 5.193 4.470 0.000 0.000 0.270 17 S C -1.185 173.394 174.600 -0.034 0.000 1.150 17 S CA -0.809 57.425 58.200 0.058 0.000 0.850 17 S CB 1.382 64.683 63.200 0.169 0.000 1.118 17 S HN 0.587 nan 8.310 nan 0.000 0.461 18 S N 0.706 116.187 115.700 -0.366 0.000 2.532 18 S HA 0.852 5.322 4.470 0.000 0.000 0.301 18 S C -1.574 172.601 174.600 -0.709 0.000 1.083 18 S CA -0.706 57.289 58.200 -0.341 0.000 1.025 18 S CB 0.481 63.522 63.200 -0.265 0.000 1.056 18 S HN 0.748 nan 8.310 nan 0.000 0.494 19 W N 0.761 122.007 121.300 -0.090 0.000 3.217 19 W HA 0.597 5.257 4.660 0.000 0.000 0.323 19 W C -0.538 176.013 176.519 0.054 0.000 1.216 19 W CA -0.620 56.727 57.345 0.003 0.000 1.194 19 W CB 1.426 30.890 29.460 0.006 0.000 1.397 19 W HN 0.566 nan 8.180 nan 0.000 0.537 20 Q N 2.668 122.670 119.800 0.336 0.000 2.347 20 Q HA 0.373 4.713 4.340 0.000 0.000 0.271 20 Q C -0.532 175.582 176.000 0.191 0.000 1.064 20 Q CA -0.706 55.217 55.803 0.200 0.000 0.800 20 Q CB 1.791 30.565 28.738 0.061 0.000 1.304 20 Q HN 0.564 nan 8.270 nan 0.000 0.438 21 N N 1.530 120.236 118.700 0.010 0.000 2.502 21 N HA 0.022 4.762 4.740 0.000 0.000 0.280 21 N C 0.752 176.205 175.510 -0.095 0.000 1.223 21 N CA -0.395 52.505 53.050 -0.251 0.000 0.966 21 N CB 0.446 38.433 38.487 -0.833 0.000 1.203 21 N HN 0.673 nan 8.380 nan 0.000 0.565 22 Q N -0.544 119.206 119.800 -0.084 0.000 2.308 22 Q HA -0.094 4.246 4.340 0.000 0.000 0.209 22 Q C 0.158 176.154 176.000 -0.006 0.000 0.985 22 Q CA 1.729 57.520 55.803 -0.021 0.000 0.881 22 Q CB -0.767 27.971 28.738 -0.000 0.000 0.917 22 Q HN 0.588 nan 8.270 nan 0.000 0.443 23 S N -0.301 115.393 115.700 -0.011 0.000 2.575 23 S HA 0.342 4.812 4.470 0.000 0.000 0.215 23 S C 1.150 175.756 174.600 0.009 0.000 0.966 23 S CA 0.481 58.688 58.200 0.011 0.000 0.911 23 S CB 0.328 63.545 63.200 0.029 0.000 0.780 23 S HN 0.768 nan 8.310 nan 0.000 0.514 24 G N 1.439 110.240 108.800 0.001 0.000 2.176 24 G HA2 -0.249 3.711 3.960 0.000 0.000 0.253 24 G HA3 -0.249 3.711 3.960 0.000 0.000 0.253 24 G C 0.200 175.103 174.900 0.005 0.000 0.979 24 G CA 0.231 45.333 45.100 0.003 0.000 0.641 24 G HN 0.485 nan 8.290 nan 0.000 0.530 25 S N 0.258 115.967 115.700 0.015 0.000 2.592 25 S HA 0.637 5.107 4.470 0.000 0.000 0.271 25 S C 0.337 174.897 174.600 -0.066 0.000 1.326 25 S CA 0.585 58.783 58.200 -0.003 0.000 1.024 25 S CB 1.513 64.784 63.200 0.120 0.000 0.921 25 S HN 0.433 nan 8.310 nan 0.000 0.527 26 T N 3.385 117.809 114.554 -0.217 0.000 2.893 26 T HA 0.647 4.997 4.350 0.000 0.000 0.293 26 T C -0.472 174.012 174.700 -0.360 0.000 1.027 26 T CA -0.659 61.339 62.100 -0.170 0.000 0.988 26 T CB 1.059 69.869 68.868 -0.096 0.000 1.043 26 T HN 0.690 nan 8.240 nan 0.000 0.461 27 M N 2.005 121.480 119.600 -0.208 0.000 2.575 27 M HA 0.844 5.324 4.480 0.000 0.000 0.284 27 M C -1.880 174.397 176.300 -0.039 0.000 1.253 27 M CA -1.235 53.943 55.300 -0.204 0.000 0.861 27 M CB 2.113 34.510 32.600 -0.338 0.000 1.733 27 M HN 0.468 nan 8.290 nan 0.000 0.462 28 I N 3.188 123.728 120.570 -0.049 0.000 2.465 28 I HA 0.711 4.881 4.170 0.000 0.000 0.291 28 I C -1.460 174.639 176.117 -0.030 0.000 1.014 28 I CA -1.374 59.923 61.300 -0.006 0.000 1.093 28 I CB 1.839 39.823 38.000 -0.027 0.000 1.267 28 I HN 0.799 nan 8.210 nan 0.000 0.431 29 I N 4.666 125.250 120.570 0.022 0.000 2.582 29 I HA 0.602 4.772 4.170 0.000 0.000 0.292 29 I C -1.198 174.927 176.117 0.013 0.000 1.066 29 I CA -0.650 60.629 61.300 -0.035 0.000 1.053 29 I CB 2.087 39.996 38.000 -0.151 0.000 1.241 29 I HN 0.402 nan 8.210 nan 0.000 0.421 30 Q N 4.373 124.167 119.800 -0.010 0.000 2.293 30 Q HA 0.527 4.867 4.340 0.000 0.000 0.261 30 Q C -1.048 174.951 176.000 -0.002 0.000 0.960 30 Q CA -0.831 54.974 55.803 0.003 0.000 0.882 30 Q CB 3.251 31.990 28.738 0.002 0.000 1.275 30 Q HN 0.656 nan 8.270 nan 0.000 0.445 31 V N 4.123 124.041 119.914 0.005 0.000 2.370 31 V HA 0.088 4.209 4.120 0.000 0.000 0.279 31 V C 0.183 176.276 176.094 -0.002 0.000 1.029 31 V CA -0.544 61.760 62.300 0.006 0.000 0.870 31 V CB 1.358 33.185 31.823 0.007 0.000 0.984 31 V HN 0.768 nan 8.190 nan 0.000 0.451 32 D N 3.721 124.126 120.400 0.010 0.000 2.478 32 D HA 0.135 4.775 4.640 0.000 0.000 0.274 32 D C 1.316 177.546 176.300 -0.117 0.000 1.234 32 D CA 0.096 54.079 54.000 -0.028 0.000 1.069 32 D CB 0.629 41.456 40.800 0.046 0.000 1.113 32 D HN 0.406 nan 8.370 nan 0.000 0.571 33 S N -1.728 113.775 115.700 -0.328 0.000 2.562 33 S HA 0.034 4.504 4.470 0.000 0.000 0.221 33 S C 1.015 175.291 174.600 -0.540 0.000 0.975 33 S CA -0.154 57.761 58.200 -0.474 0.000 0.918 33 S CB -0.796 62.031 63.200 -0.622 0.000 0.772 33 S HN 0.450 nan 8.310 nan 0.000 0.531 34 F N 1.443 121.400 119.950 0.012 0.000 2.664 34 F HA 0.495 5.022 4.527 0.000 0.000 0.303 34 F C 1.805 177.615 175.800 0.018 0.000 1.092 34 F CA -0.163 57.845 58.000 0.014 0.000 1.305 34 F CB 0.085 39.092 39.000 0.012 0.000 1.054 34 F HN 0.321 nan 8.300 nan 0.000 0.565 35 G N 0.541 109.417 108.800 0.125 0.000 2.148 35 G HA2 -0.282 3.678 3.960 0.000 0.000 0.254 35 G HA3 -0.282 3.678 3.960 0.000 0.000 0.254 35 G C 0.046 175.008 174.900 0.104 0.000 0.981 35 G CA -0.315 44.843 45.100 0.097 0.000 0.670 35 G HN 0.320 nan 8.290 nan 0.000 0.528 36 N N -0.275 118.504 118.700 0.132 0.000 2.525 36 N HA 0.431 5.171 4.740 0.000 0.000 0.271 36 N C 0.079 175.627 175.510 0.063 0.000 1.194 36 N CA 0.190 53.302 53.050 0.103 0.000 0.964 36 N CB 1.862 40.423 38.487 0.124 0.000 1.126 36 N HN 0.121 nan 8.380 nan 0.000 0.452 37 V N 0.671 120.611 119.914 0.044 0.000 2.555 37 V HA 0.519 4.639 4.120 0.000 0.000 0.302 37 V C 0.037 176.129 176.094 -0.003 0.000 1.038 37 V CA -0.642 61.660 62.300 0.002 0.000 0.887 37 V CB 1.539 33.344 31.823 -0.029 0.000 0.991 37 V HN 0.861 nan 8.190 nan 0.000 0.434 38 S N 2.638 118.325 115.700 -0.022 0.000 2.546 38 S HA 1.014 5.484 4.470 0.000 0.000 0.274 38 S C -0.377 174.200 174.600 -0.040 0.000 1.121 38 S CA 0.111 58.301 58.200 -0.017 0.000 0.887 38 S CB 2.308 65.512 63.200 0.007 0.000 1.094 38 S HN 1.776 nan 8.310 nan 0.000 0.474 39 G N 1.206 109.985 108.800 -0.035 0.000 2.367 39 G HA2 0.448 4.408 3.960 0.000 0.000 0.272 39 G HA3 0.448 4.408 3.960 0.000 0.000 0.272 39 G C -2.265 172.623 174.900 -0.019 0.000 1.271 39 G CA -0.705 44.372 45.100 -0.038 0.000 0.893 39 G HN 0.840 nan 8.290 nan 0.000 0.485 40 Q N -1.309 118.484 119.800 -0.012 0.000 2.456 40 Q HA 0.628 4.968 4.340 0.000 0.000 0.283 40 Q C -2.035 174.011 176.000 0.075 0.000 1.084 40 Q CA -0.823 55.003 55.803 0.039 0.000 0.801 40 Q CB 3.341 32.094 28.738 0.025 0.000 1.434 40 Q HN 0.594 nan 8.270 nan 0.000 0.419 41 Y N 0.239 120.562 120.300 0.037 0.000 2.391 41 Y HA 0.550 5.100 4.550 0.000 0.000 0.341 41 Y C -1.419 174.624 175.900 0.237 0.000 0.965 41 Y CA -0.740 57.414 58.100 0.090 0.000 1.067 41 Y CB 1.467 39.971 38.460 0.073 0.000 1.199 41 Y HN 0.386 nan 8.280 nan 0.000 0.450 42 V N 5.807 125.731 119.914 0.017 0.000 2.378 42 V HA 0.245 4.365 4.120 0.000 0.000 0.288 42 V C -0.636 175.562 176.094 0.173 0.000 1.016 42 V CA -0.944 61.457 62.300 0.168 0.000 0.840 42 V CB 1.348 33.202 31.823 0.051 0.000 0.994 42 V HN 0.753 nan 8.190 nan 0.000 0.431 43 N N 4.399 123.336 118.700 0.395 0.000 2.422 43 N HA 0.328 5.068 4.740 0.000 0.000 0.264 43 N C 0.462 176.051 175.510 0.132 0.000 1.063 43 N CA -0.185 53.054 53.050 0.315 0.000 0.959 43 N CB 0.728 39.330 38.487 0.191 0.000 1.087 43 N HN 0.548 nan 8.380 nan 0.000 0.483 44 R N 2.011 122.562 120.500 0.085 0.000 2.596 44 R HA 0.330 4.670 4.340 0.000 0.000 0.369 44 R C -0.402 175.906 176.300 0.014 0.000 1.042 44 R CA -0.496 55.626 56.100 0.037 0.000 1.120 44 R CB 0.674 30.990 30.300 0.026 0.000 1.353 44 R HN 0.461 nan 8.270 nan 0.000 0.564 45 A N 2.375 125.195 122.820 0.001 0.000 2.409 45 A HA 0.079 4.399 4.320 0.000 0.000 0.267 45 A C 0.449 178.009 177.584 -0.040 0.000 1.127 45 A CA -0.283 51.743 52.037 -0.019 0.000 0.795 45 A CB 0.240 19.216 19.000 -0.040 0.000 1.061 45 A HN 0.360 nan 8.150 nan 0.000 0.502 46 Q N 2.145 121.931 119.800 -0.023 0.000 2.330 46 Q HA 0.402 4.742 4.340 0.000 0.000 0.279 46 Q C 0.796 176.771 176.000 -0.042 0.000 1.024 46 Q CA 0.454 56.241 55.803 -0.027 0.000 0.900 46 Q CB 0.370 29.100 28.738 -0.014 0.000 1.221 46 Q HN 1.921 nan 8.270 nan 0.000 0.396 47 G N 2.159 110.929 108.800 -0.050 0.000 2.195 47 G HA2 -0.303 3.657 3.960 0.000 0.000 0.246 47 G HA3 -0.303 3.657 3.960 0.000 0.000 0.246 47 G C 0.177 175.017 174.900 -0.100 0.000 0.984 47 G CA 0.329 45.392 45.100 -0.062 0.000 0.633 47 G HN 1.121 nan 8.290 nan 0.000 0.525 48 T N -1.225 113.252 114.554 -0.129 0.000 2.948 48 T HA 0.759 5.109 4.350 0.000 0.000 0.285 48 T C 0.936 175.521 174.700 -0.192 0.000 1.019 48 T CA 0.296 62.273 62.100 -0.205 0.000 1.013 48 T CB 2.099 70.793 68.868 -0.290 0.000 1.117 48 T HN 1.364 nan 8.240 nan 0.000 0.533 49 G N -1.460 107.192 108.800 -0.248 0.000 2.557 49 G HA2 0.427 4.387 3.960 0.000 0.000 0.292 49 G HA3 0.427 4.387 3.960 0.000 0.000 0.292 49 G C 0.104 174.880 174.900 -0.207 0.000 1.237 49 G CA -0.526 44.467 45.100 -0.178 0.000 0.978 49 G HN 1.398 nan 8.290 nan 0.000 0.498 50 c N -0.586 117.972 118.600 -0.070 0.000 4.300 50 c HA -0.116 4.454 4.570 0.000 0.000 0.304 50 c C 0.752 174.912 174.090 0.117 0.000 1.367 50 c CA 0.255 56.619 56.329 0.057 0.000 2.032 50 c CB -2.810 39.609 42.510 -0.150 0.000 1.285 50 c HN 0.745 nan 8.230 nan 0.000 0.737 51 Q N 0.338 120.190 119.800 0.087 0.000 2.214 51 Q HA 0.409 4.749 4.340 0.000 0.000 0.251 51 Q C 0.673 176.754 176.000 0.135 0.000 0.936 51 Q CA -0.642 55.217 55.803 0.093 0.000 0.894 51 Q CB 0.578 29.334 28.738 0.029 0.000 1.252 51 Q HN 0.527 nan 8.270 nan 0.000 0.448 52 N N 0.835 119.612 118.700 0.129 0.000 2.738 52 N HA -0.169 4.571 4.740 0.000 0.000 0.249 52 N C -1.326 174.238 175.510 0.089 0.000 1.047 52 N CA 1.193 54.299 53.050 0.092 0.000 0.707 52 N CB -1.004 37.516 38.487 0.054 0.000 0.937 52 N HN 0.531 nan 8.380 nan 0.000 0.545 53 S N -0.320 115.457 115.700 0.129 0.000 2.584 53 S HA 0.394 4.865 4.470 0.000 0.000 0.280 53 S C -2.858 171.722 174.600 -0.033 0.000 1.162 53 S CA -0.995 57.222 58.200 0.029 0.000 0.951 53 S CB 1.905 65.123 63.200 0.030 0.000 1.108 53 S HN 0.017 nan 8.310 nan 0.000 0.464 54 P HA 0.222 nan 4.420 nan 0.000 0.267 54 P C -1.385 175.733 177.300 -0.303 0.000 1.209 54 P CA 0.010 63.059 63.100 -0.085 0.000 0.763 54 P CB -0.028 31.632 31.700 -0.068 0.000 0.816 55 Y N 3.884 124.267 120.300 0.140 0.000 2.393 55 Y HA 0.388 4.938 4.550 0.000 0.000 0.341 55 Y C -1.851 174.056 175.900 0.011 0.000 0.988 55 Y CA -2.761 55.385 58.100 0.076 0.000 1.078 55 Y CB 1.357 39.850 38.460 0.055 0.000 1.203 55 Y HN 0.291 nan 8.280 nan 0.000 0.453 56 P HA 0.081 nan 4.420 nan 0.000 0.266 56 P C -1.038 176.271 177.300 0.016 0.000 1.195 56 P CA 0.051 63.176 63.100 0.042 0.000 0.768 56 P CB 0.660 32.377 31.700 0.028 0.000 0.838 57 L N 2.598 123.827 121.223 0.010 0.000 2.385 57 L HA 0.730 5.070 4.340 0.000 0.000 0.273 57 L C -0.560 176.317 176.870 0.011 0.000 0.990 57 L CA -0.144 54.699 54.840 0.005 0.000 0.821 57 L CB 2.186 44.227 42.059 -0.030 0.000 1.279 57 L HN 0.293 nan 8.230 nan 0.000 0.412 58 T N 2.722 117.304 114.554 0.047 0.000 2.903 58 T HA 0.907 5.257 4.350 0.000 0.000 0.299 58 T C -0.559 174.206 174.700 0.108 0.000 1.093 58 T CA 0.095 62.226 62.100 0.053 0.000 1.002 58 T CB 1.706 70.597 68.868 0.037 0.000 1.127 58 T HN 0.970 nan 8.240 nan 0.000 0.488 59 G N 2.440 111.298 108.800 0.097 0.000 2.554 59 G HA2 0.675 4.635 3.960 0.000 0.000 0.306 59 G HA3 0.675 4.635 3.960 0.000 0.000 0.306 59 G C -2.005 172.955 174.900 0.100 0.000 1.320 59 G CA -0.763 44.420 45.100 0.138 0.000 0.800 59 G HN 0.713 nan 8.290 nan 0.000 0.481 60 R N -0.897 119.672 120.500 0.114 0.000 2.771 60 R HA 0.703 5.043 4.340 0.000 0.000 0.274 60 R C -0.975 175.388 176.300 0.104 0.000 0.987 60 R CA -0.616 55.542 56.100 0.096 0.000 0.908 60 R CB 1.846 32.198 30.300 0.087 0.000 1.213 60 R HN 0.743 nan 8.270 nan 0.000 0.468 61 V N 0.094 120.063 119.914 0.092 0.000 2.864 61 V HA 0.617 4.737 4.120 0.000 0.000 0.314 61 V C -0.331 175.828 176.094 0.109 0.000 1.073 61 V CA -1.016 61.343 62.300 0.098 0.000 0.956 61 V CB 2.243 34.105 31.823 0.064 0.000 1.023 61 V HN 0.729 nan 8.190 nan 0.000 0.435 62 N N 1.380 120.166 118.700 0.144 0.000 2.594 62 N HA 0.522 5.262 4.740 0.000 0.000 0.280 62 N C 0.313 175.940 175.510 0.195 0.000 1.156 62 N CA 0.817 53.957 53.050 0.149 0.000 0.831 62 N CB 1.543 40.116 38.487 0.143 0.000 1.379 62 N HN 1.370 nan 8.380 nan 0.000 0.536 63 G N 2.249 111.129 108.800 0.134 0.000 2.629 63 G HA2 -0.363 3.597 3.960 0.000 0.000 0.313 63 G HA3 -0.363 3.597 3.960 0.000 0.000 0.313 63 G C 0.756 175.712 174.900 0.093 0.000 1.217 63 G CA 0.828 46.004 45.100 0.125 0.000 0.994 63 G HN 0.601 nan 8.290 nan 0.000 0.549 64 T N 0.888 115.482 114.554 0.066 0.000 3.144 64 T HA 0.549 4.899 4.350 0.000 0.000 0.249 64 T C 0.051 174.576 174.700 -0.290 0.000 1.089 64 T CA 0.376 62.397 62.100 -0.132 0.000 0.989 64 T CB -0.398 68.341 68.868 -0.214 0.000 0.992 64 T HN 0.295 nan 8.240 nan 0.000 0.540 65 F N 0.702 120.710 119.950 0.096 0.000 2.523 65 F HA 0.744 5.271 4.527 0.000 0.000 0.329 65 F C -0.080 175.775 175.800 0.092 0.000 1.061 65 F CA -1.416 56.657 58.000 0.121 0.000 0.967 65 F CB 1.554 40.618 39.000 0.106 0.000 1.218 65 F HN -0.108 nan 8.300 nan 0.000 0.480 66 I N 0.845 121.585 120.570 0.284 0.000 2.828 66 I HA 0.703 4.873 4.170 0.000 0.000 0.295 66 I C -1.895 174.353 176.117 0.219 0.000 1.459 66 I CA -0.473 60.948 61.300 0.202 0.000 1.015 66 I CB 1.771 39.847 38.000 0.127 0.000 1.345 66 I HN 0.690 nan 8.210 nan 0.000 0.449 67 A N 5.850 128.792 122.820 0.204 0.000 2.422 67 A HA 0.896 5.216 4.320 0.000 0.000 0.302 67 A C -1.469 176.257 177.584 0.236 0.000 1.041 67 A CA -0.388 51.744 52.037 0.159 0.000 0.708 67 A CB 1.175 20.239 19.000 0.106 0.000 1.257 67 A HN 0.732 nan 8.150 nan 0.000 0.414 68 F N -0.383 119.636 119.950 0.114 0.000 2.643 68 F HA 0.897 5.424 4.527 -0.000 0.000 0.314 68 F C -0.289 175.622 175.800 0.185 0.000 1.096 68 F CA -1.004 57.041 58.000 0.074 0.000 0.953 68 F CB 1.569 40.531 39.000 -0.064 0.000 1.345 68 F HN 0.367 nan 8.300 nan 0.000 0.468 69 S N 0.784 116.647 115.700 0.272 0.000 2.541 69 S HA 0.827 5.297 4.470 0.000 0.000 0.280 69 S C -1.436 173.219 174.600 0.091 0.000 1.112 69 S CA -0.785 57.502 58.200 0.146 0.000 0.925 69 S CB 1.990 65.227 63.200 0.061 0.000 1.067 69 S HN 0.659 nan 8.310 nan 0.000 0.479 70 V N 1.386 121.267 119.914 -0.054 0.000 2.686 70 V HA 0.724 4.844 4.120 0.000 0.000 0.306 70 V C 0.331 176.105 176.094 -0.533 0.000 1.065 70 V CA -0.646 61.442 62.300 -0.352 0.000 0.894 70 V CB 2.124 33.472 31.823 -0.791 0.000 1.004 70 V HN 1.047 nan 8.190 nan 0.000 0.424 71 G N 2.391 110.961 108.800 -0.384 0.000 2.325 71 G HA2 0.443 4.403 3.960 0.000 0.000 0.298 71 G HA3 0.443 4.403 3.960 0.000 0.000 0.298 71 G C -0.746 173.923 174.900 -0.385 0.000 1.134 71 G CA -0.433 44.473 45.100 -0.322 0.000 0.876 71 G HN 0.785 nan 8.290 nan 0.000 0.452 72 W N 2.406 123.640 121.300 -0.111 0.000 1.438 72 W HA 0.318 4.979 4.660 0.000 0.000 0.455 72 W C 0.552 177.025 176.519 -0.076 0.000 0.656 72 W CA -0.798 56.328 57.345 -0.365 0.000 2.049 72 W CB 0.102 29.317 29.460 -0.408 0.000 1.683 72 W HN 0.431 nan 8.180 nan 0.000 0.228 73 N N 2.414 121.306 118.700 0.321 0.000 2.480 73 N HA 0.120 4.860 4.740 0.000 0.000 0.289 73 N C -0.184 175.581 175.510 0.426 0.000 1.073 73 N CA -0.453 52.816 53.050 0.366 0.000 0.885 73 N CB 0.852 39.451 38.487 0.186 0.000 1.421 73 N HN 0.154 nan 8.380 nan 0.000 0.503 74 N N 1.546 120.467 118.700 0.368 0.000 2.167 74 N HA 0.083 4.823 4.740 0.000 0.000 0.234 74 N C -0.039 175.500 175.510 0.050 0.000 1.312 74 N CA 0.527 53.629 53.050 0.085 0.000 0.861 74 N CB -0.071 38.297 38.487 -0.200 0.000 1.217 74 N HN 0.520 nan 8.380 nan 0.000 0.504 75 S N -2.526 113.228 115.700 0.089 0.000 2.524 75 S HA -0.288 4.182 4.470 0.000 0.000 0.254 75 S C 1.026 175.650 174.600 0.041 0.000 1.258 75 S CA 1.769 60.002 58.200 0.055 0.000 1.448 75 S CB -2.474 60.745 63.200 0.031 0.000 1.806 75 S HN 0.339 nan 8.310 nan 0.000 0.630 76 T N 1.110 115.685 114.554 0.035 0.000 2.901 76 T HA 0.300 4.650 4.350 0.000 0.000 0.252 76 T C 0.469 175.219 174.700 0.083 0.000 1.035 76 T CA 1.144 63.268 62.100 0.039 0.000 1.142 76 T CB -0.072 68.799 68.868 0.006 0.000 0.869 76 T HN 0.681 nan 8.240 nan 0.000 0.442 77 E N 1.388 121.676 120.200 0.146 0.000 2.274 77 E HA 0.320 4.670 4.350 0.000 0.000 0.269 77 E C -1.757 175.008 176.600 0.275 0.000 0.891 77 E CA -0.519 55.998 56.400 0.195 0.000 0.784 77 E CB 1.205 31.037 29.700 0.220 0.000 1.225 77 E HN 0.026 nan 8.360 nan 0.000 0.412 78 N N 3.165 121.978 118.700 0.189 0.000 2.424 78 N HA 0.191 4.931 4.740 0.000 0.000 0.271 78 N C -0.371 175.220 175.510 0.136 0.000 0.985 78 N CA -0.411 52.750 53.050 0.185 0.000 0.921 78 N CB 0.899 39.470 38.487 0.139 0.000 1.149 78 N HN 0.403 nan 8.380 nan 0.000 0.492 79 c N 2.408 121.090 118.600 0.137 0.000 2.799 79 c HA 0.353 4.923 4.570 0.000 0.000 0.267 79 c C 0.717 174.864 174.090 0.095 0.000 1.257 79 c CA -0.247 56.125 56.329 0.072 0.000 1.702 79 c CB -2.100 40.398 42.510 -0.020 0.000 1.934 79 c HN 0.938 nan 8.230 nan 0.000 0.594 80 N N 0.968 119.744 118.700 0.126 0.000 2.663 80 N HA -0.185 4.555 4.740 0.000 0.000 0.263 80 N C -0.781 174.814 175.510 0.142 0.000 1.109 80 N CA 0.730 53.849 53.050 0.115 0.000 0.701 80 N CB -0.782 37.758 38.487 0.088 0.000 0.879 80 N HN 0.516 nan 8.380 nan 0.000 0.550 81 S N -0.165 115.641 115.700 0.178 0.000 2.580 81 S HA 0.768 5.238 4.470 0.000 0.000 0.281 81 S C -1.773 173.010 174.600 0.305 0.000 1.129 81 S CA 0.100 58.460 58.200 0.267 0.000 0.862 81 S CB 1.753 65.118 63.200 0.275 0.000 1.090 81 S HN 0.944 nan 8.310 nan 0.000 0.451 82 A N 2.132 125.121 122.820 0.282 0.000 2.604 82 A HA 0.859 5.179 4.320 0.000 0.000 0.295 82 A C -0.940 176.720 177.584 0.126 0.000 1.067 82 A CA -0.596 51.504 52.037 0.105 0.000 0.683 82 A CB 1.872 20.867 19.000 -0.008 0.000 1.281 82 A HN 0.715 nan 8.150 nan 0.000 0.407 83 T N 0.452 114.995 114.554 -0.017 0.000 2.893 83 T HA 0.734 5.084 4.350 0.000 0.000 0.293 83 T C -0.013 174.526 174.700 -0.269 0.000 1.027 83 T CA -0.045 61.955 62.100 -0.167 0.000 0.988 83 T CB 1.947 70.602 68.868 -0.355 0.000 1.043 83 T HN 1.414 nan 8.240 nan 0.000 0.461 84 G N 1.123 109.751 108.800 -0.286 0.000 2.495 84 G HA2 0.652 4.612 3.960 0.000 0.000 0.318 84 G HA3 0.652 4.612 3.960 0.000 0.000 0.318 84 G C -1.466 173.274 174.900 -0.267 0.000 1.257 84 G CA -0.640 44.363 45.100 -0.163 0.000 0.962 84 G HN 0.549 nan 8.290 nan 0.000 0.483 85 W N 0.617 121.692 121.300 -0.375 0.000 2.761 85 W HA 0.593 5.252 4.660 -0.000 0.000 0.340 85 W C -0.703 175.622 176.519 -0.323 0.000 1.072 85 W CA -0.561 56.548 57.345 -0.394 0.000 1.215 85 W CB 2.961 31.794 29.460 -1.045 0.000 1.420 85 W HN 0.433 nan 8.180 nan 0.000 0.519 86 T N 1.233 115.850 114.554 0.106 0.000 2.991 86 T HA 0.664 5.014 4.350 0.000 0.000 0.303 86 T C -0.055 174.757 174.700 0.188 0.000 1.015 86 T CA -0.438 61.737 62.100 0.125 0.000 1.007 86 T CB 2.157 71.090 68.868 0.108 0.000 1.034 86 T HN 0.681 nan 8.240 nan 0.000 0.446 87 G N 1.502 110.434 108.800 0.221 0.000 2.588 87 G HA2 0.670 4.630 3.960 0.000 0.000 0.281 87 G HA3 0.670 4.630 3.960 0.000 0.000 0.281 87 G C -2.216 172.858 174.900 0.289 0.000 1.223 87 G CA -0.792 44.442 45.100 0.224 0.000 0.871 87 G HN 0.793 nan 8.290 nan 0.000 0.492 88 Y N -1.496 118.833 120.300 0.049 0.000 2.534 88 Y HA 0.842 5.392 4.550 0.000 0.000 0.345 88 Y C 0.053 175.865 175.900 -0.146 0.000 1.031 88 Y CA -1.504 56.469 58.100 -0.211 0.000 1.022 88 Y CB 1.268 39.440 38.460 -0.479 0.000 1.292 88 Y HN 0.897 nan 8.280 nan 0.000 0.459 89 A N 3.326 126.094 122.820 -0.085 0.000 2.388 89 A HA 0.592 4.912 4.320 0.000 0.000 0.257 89 A C -0.488 177.133 177.584 0.062 0.000 1.095 89 A CA -0.444 51.568 52.037 -0.041 0.000 0.791 89 A CB 0.299 19.282 19.000 -0.028 0.000 1.029 89 A HN 0.858 nan 8.150 nan 0.000 0.489 90 Q N 0.518 120.374 119.800 0.093 0.000 2.389 90 Q HA 0.626 4.966 4.340 0.000 0.000 0.277 90 Q C -1.729 174.328 176.000 0.096 0.000 1.082 90 Q CA -0.958 54.914 55.803 0.115 0.000 0.810 90 Q CB 1.867 30.718 28.738 0.188 0.000 1.374 90 Q HN 0.286 nan 8.270 nan 0.000 0.422 91 V N 3.177 123.132 119.914 0.070 0.000 2.322 91 V HA 0.153 4.273 4.120 0.000 0.000 0.258 91 V C -0.437 175.692 176.094 0.058 0.000 1.074 91 V CA -0.637 61.696 62.300 0.055 0.000 0.909 91 V CB 0.062 31.902 31.823 0.028 0.000 1.090 91 V HN 0.696 nan 8.190 nan 0.000 0.486 92 N N 4.832 123.574 118.700 0.070 0.000 3.250 92 N HA 0.330 5.070 4.740 0.000 0.000 0.307 92 N C 1.136 176.677 175.510 0.052 0.000 1.355 92 N CA 0.857 53.945 53.050 0.064 0.000 1.192 92 N CB 0.831 39.363 38.487 0.076 0.000 1.478 92 N HN 0.877 nan 8.380 nan 0.000 0.543 93 G N 1.620 110.445 108.800 0.041 0.000 3.031 93 G HA2 -0.408 3.552 3.960 0.000 0.000 0.289 93 G HA3 -0.408 3.552 3.960 0.000 0.000 0.289 93 G C 1.053 175.973 174.900 0.032 0.000 1.393 93 G CA 0.160 45.279 45.100 0.032 0.000 1.010 93 G HN 0.429 nan 8.290 nan 0.000 0.579 94 N N 2.497 121.218 118.700 0.036 0.000 2.354 94 N HA 0.032 4.772 4.740 0.000 0.000 0.179 94 N C 0.659 176.206 175.510 0.061 0.000 1.021 94 N CA 0.745 53.819 53.050 0.040 0.000 0.887 94 N CB -0.287 38.221 38.487 0.035 0.000 0.974 94 N HN 0.621 nan 8.380 nan 0.000 0.437 95 N N 0.728 119.469 118.700 0.069 0.000 2.497 95 N HA 0.035 4.775 4.740 0.000 0.000 0.271 95 N C 0.056 175.632 175.510 0.110 0.000 1.142 95 N CA 0.313 53.422 53.050 0.099 0.000 0.965 95 N CB 1.418 39.961 38.487 0.092 0.000 1.077 95 N HN 0.039 nan 8.380 nan 0.000 0.462 96 T N -0.056 114.593 114.554 0.157 0.000 2.829 96 T HA 0.356 4.706 4.350 0.000 0.000 0.280 96 T C -0.706 174.204 174.700 0.351 0.000 0.999 96 T CA -0.725 61.489 62.100 0.189 0.000 0.983 96 T CB 1.405 70.330 68.868 0.095 0.000 0.968 96 T HN 0.406 nan 8.240 nan 0.000 0.446 97 E N 3.196 123.577 120.200 0.303 0.000 2.288 97 E HA 0.491 4.841 4.350 0.000 0.000 0.268 97 E C -0.653 176.060 176.600 0.188 0.000 0.885 97 E CA -0.985 55.594 56.400 0.297 0.000 0.767 97 E CB 2.418 32.214 29.700 0.159 0.000 1.220 97 E HN 0.633 nan 8.360 nan 0.000 0.427 98 I N 2.195 122.854 120.570 0.148 0.000 2.354 98 I HA 0.237 4.407 4.170 0.000 0.000 0.286 98 I C -0.368 175.767 176.117 0.031 0.000 1.007 98 I CA -0.955 60.325 61.300 -0.033 0.000 1.167 98 I CB 1.289 39.151 38.000 -0.229 0.000 1.320 98 I HN 0.142 nan 8.210 nan 0.000 0.458 99 V N 5.713 125.479 119.914 -0.247 0.000 2.408 99 V HA 0.289 4.409 4.120 0.000 0.000 0.267 99 V C 0.651 176.652 176.094 -0.156 0.000 1.047 99 V CA -0.085 62.054 62.300 -0.269 0.000 0.937 99 V CB 1.086 32.534 31.823 -0.624 0.000 0.999 99 V HN 0.902 nan 8.190 nan 0.000 0.472 100 T N 1.760 116.385 114.554 0.118 0.000 2.916 100 T HA 0.722 5.072 4.350 0.000 0.000 0.292 100 T C -0.334 174.483 174.700 0.196 0.000 1.055 100 T CA -0.696 61.552 62.100 0.246 0.000 1.009 100 T CB 2.031 71.243 68.868 0.574 0.000 1.118 100 T HN 0.467 nan 8.240 nan 0.000 0.497 101 S N 1.440 117.226 115.700 0.144 0.000 2.568 101 S HA 0.836 5.307 4.470 0.000 0.000 0.302 101 S C -0.979 173.632 174.600 0.019 0.000 1.082 101 S CA -1.027 57.164 58.200 -0.015 0.000 1.009 101 S CB 0.916 64.078 63.200 -0.063 0.000 1.069 101 S HN 0.899 nan 8.310 nan 0.000 0.500 102 W N 0.615 121.818 121.300 -0.161 0.000 3.083 102 W HA 0.598 5.258 4.660 -0.000 0.000 0.333 102 W C -1.595 174.755 176.519 -0.283 0.000 1.217 102 W CA -0.740 56.377 57.345 -0.380 0.000 1.170 102 W CB 0.957 29.910 29.460 -0.844 0.000 1.437 102 W HN 0.404 nan 8.180 nan 0.000 0.557 103 N N 1.832 120.588 118.700 0.094 0.000 2.240 103 N HA 0.581 5.321 4.740 0.000 0.000 0.302 103 N C -1.832 173.786 175.510 0.179 0.000 1.106 103 N CA -0.639 52.482 53.050 0.119 0.000 0.778 103 N CB 2.890 41.384 38.487 0.011 0.000 1.431 103 N HN 0.495 nan 8.380 nan 0.000 0.479 104 L N 1.232 122.610 121.223 0.259 0.000 2.372 104 L HA 0.749 5.089 4.340 0.000 0.000 0.274 104 L C -1.036 176.007 176.870 0.288 0.000 0.988 104 L CA -0.700 54.260 54.840 0.201 0.000 0.833 104 L CB 1.172 43.318 42.059 0.145 0.000 1.236 104 L HN 0.601 nan 8.230 nan 0.000 0.410 105 A N 4.951 127.905 122.820 0.223 0.000 2.304 105 A HA 0.832 5.152 4.320 0.000 0.000 0.323 105 A C -1.422 176.308 177.584 0.244 0.000 1.195 105 A CA -0.252 51.887 52.037 0.171 0.000 0.826 105 A CB 0.534 19.570 19.000 0.059 0.000 1.184 105 A HN 1.009 nan 8.150 nan 0.000 0.496 106 Y N -0.924 119.390 120.300 0.023 0.000 2.689 106 Y HA 0.674 5.224 4.550 0.000 0.000 0.333 106 Y C -0.663 175.244 175.900 0.012 0.000 1.208 106 Y CA -1.420 56.691 58.100 0.020 0.000 1.055 106 Y CB 0.750 39.211 38.460 0.001 0.000 1.304 106 Y HN 0.562 nan 8.280 nan 0.000 0.455 107 E N 1.365 121.610 120.200 0.076 0.000 2.166 107 E HA 0.504 4.854 4.350 0.000 0.000 0.279 107 E C 0.161 176.822 176.600 0.102 0.000 1.095 107 E CA 0.409 56.809 56.400 -0.001 0.000 0.888 107 E CB 0.481 30.211 29.700 0.050 0.000 1.041 107 E HN 0.958 nan 8.360 nan 0.000 0.414 108 G N 2.285 111.029 108.800 -0.092 0.000 2.583 108 G HA2 0.388 4.348 3.960 0.000 0.000 0.280 108 G HA3 0.388 4.348 3.960 0.000 0.000 0.280 108 G C 0.719 175.651 174.900 0.053 0.000 1.376 108 G CA -0.335 44.819 45.100 0.089 0.000 1.043 108 G HN 0.601 nan 8.290 nan 0.000 0.538 109 G N -0.940 107.895 108.800 0.060 0.000 2.623 109 G HA2 0.054 4.014 3.960 0.000 0.000 0.214 109 G HA3 0.054 4.014 3.960 0.000 0.000 0.214 109 G C 1.773 176.679 174.900 0.010 0.000 1.138 109 G CA 1.477 46.597 45.100 0.034 0.000 0.794 109 G HN 0.820 nan 8.290 nan 0.000 0.535 110 S N -0.928 114.770 115.700 -0.004 0.000 2.486 110 S HA 0.511 4.981 4.470 0.000 0.000 0.220 110 S C 1.163 175.744 174.600 -0.031 0.000 1.011 110 S CA 0.813 59.004 58.200 -0.017 0.000 0.921 110 S CB 0.431 63.618 63.200 -0.021 0.000 0.785 110 S HN 1.279 nan 8.310 nan 0.000 0.517 111 G N 0.956 109.728 108.800 -0.047 0.000 2.278 111 G HA2 0.240 4.200 3.960 0.000 0.000 0.265 111 G HA3 0.240 4.200 3.960 0.000 0.000 0.265 111 G C -3.500 171.327 174.900 -0.122 0.000 1.329 111 G CA -0.802 44.261 45.100 -0.063 0.000 1.017 111 G HN 0.205 nan 8.290 nan 0.000 0.472 112 P HA 0.564 nan 4.420 nan 0.000 0.271 112 P C -0.157 176.971 177.300 -0.287 0.000 1.218 112 P CA 0.808 63.786 63.100 -0.203 0.000 0.780 112 P CB 1.502 33.128 31.700 -0.124 0.000 0.901 113 A N 2.273 124.794 122.820 -0.498 0.000 2.599 113 A HA 0.777 5.097 4.320 0.000 0.000 0.290 113 A C -1.583 175.759 177.584 -0.404 0.000 1.101 113 A CA -0.536 51.221 52.037 -0.466 0.000 0.674 113 A CB 0.999 19.682 19.000 -0.528 0.000 1.277 113 A HN 0.401 nan 8.150 nan 0.000 0.419 114 I N 1.113 121.615 120.570 -0.114 0.000 2.468 114 I HA 0.352 4.522 4.170 0.000 0.000 0.285 114 I C -0.264 175.936 176.117 0.138 0.000 1.039 114 I CA -0.158 61.172 61.300 0.050 0.000 1.074 114 I CB 1.917 39.920 38.000 0.006 0.000 1.228 114 I HN 0.835 nan 8.210 nan 0.000 0.436 115 E N 6.245 126.602 120.200 0.260 0.000 2.191 115 E HA 0.428 4.778 4.350 0.000 0.000 0.278 115 E C -1.087 175.521 176.600 0.012 0.000 0.972 115 E CA -0.546 55.953 56.400 0.165 0.000 0.804 115 E CB 1.384 31.219 29.700 0.225 0.000 1.110 115 E HN 0.508 nan 8.360 nan 0.000 0.394 116 Q N 1.327 121.019 119.800 -0.180 0.000 2.226 116 Q HA 0.737 5.077 4.340 0.000 0.000 0.256 116 Q C -0.296 175.152 176.000 -0.921 0.000 0.962 116 Q CA -0.532 55.007 55.803 -0.441 0.000 0.887 116 Q CB 2.197 30.759 28.738 -0.292 0.000 1.282 116 Q HN 0.692 nan 8.270 nan 0.000 0.449 117 G N 0.177 108.046 108.800 -1.551 0.000 2.489 117 G HA2 0.502 4.462 3.960 0.000 0.000 0.305 117 G HA3 0.502 4.462 3.960 0.000 0.000 0.305 117 G C -1.804 172.175 174.900 -1.535 0.000 1.311 117 G CA -0.647 43.407 45.100 -1.744 0.000 0.813 117 G HN 0.434 nan 8.290 nan 0.000 0.480 118 Q N -0.616 118.735 119.800 -0.749 0.000 2.379 118 Q HA 0.566 4.906 4.340 0.000 0.000 0.278 118 Q C -2.104 174.080 176.000 0.306 0.000 1.068 118 Q CA -0.903 54.790 55.803 -0.183 0.000 0.816 118 Q CB 3.160 31.837 28.738 -0.102 0.000 1.387 118 Q HN 0.398 nan 8.270 nan 0.000 0.413 119 D N 0.971 121.601 120.400 0.384 0.000 2.896 119 D HA 0.359 4.999 4.640 0.000 0.000 0.241 119 D C -1.264 175.087 176.300 0.084 0.000 1.188 119 D CA -0.267 53.868 54.000 0.226 0.000 0.879 119 D CB 2.352 43.295 40.800 0.238 0.000 1.553 119 D HN 0.297 nan 8.370 nan 0.000 0.515 120 T N 1.939 116.471 114.554 -0.037 0.000 2.771 120 T HA 0.462 4.812 4.350 0.000 0.000 0.281 120 T C -0.252 174.405 174.700 -0.072 0.000 0.982 120 T CA -0.392 61.716 62.100 0.012 0.000 0.978 120 T CB 0.284 69.178 68.868 0.044 0.000 0.930 120 T HN 0.060 nan 8.240 nan 0.000 0.447 121 F N 2.664 122.706 119.950 0.154 0.000 2.415 121 F HA 0.363 4.890 4.527 0.000 0.000 0.348 121 F C 0.871 176.860 175.800 0.316 0.000 1.119 121 F CA -0.940 57.188 58.000 0.213 0.000 1.069 121 F CB 1.252 40.338 39.000 0.143 0.000 1.124 121 F HN 0.220 nan 8.300 nan 0.000 0.472 122 Q N 3.016 123.069 119.800 0.422 0.000 2.257 122 Q HA 0.106 4.446 4.340 0.000 0.000 0.255 122 Q C -0.789 175.417 176.000 0.343 0.000 0.920 122 Q CA -0.815 55.197 55.803 0.348 0.000 0.927 122 Q CB 1.649 30.484 28.738 0.162 0.000 1.229 122 Q HN 0.627 nan 8.270 nan 0.000 0.433 123 Y N 2.351 122.719 120.300 0.113 0.000 2.721 123 Y HA 0.020 4.570 4.550 0.000 0.000 0.329 123 Y C -0.515 175.177 175.900 -0.346 0.000 1.211 123 Y CA 0.160 57.949 58.100 -0.519 0.000 1.512 123 Y CB 0.459 38.589 38.460 -0.551 0.000 1.249 123 Y HN 0.279 nan 8.280 nan 0.000 0.549 124 V N 10.745 129.942 119.914 -1.194 0.000 2.294 124 V HA 0.159 4.279 4.120 0.000 0.000 0.272 124 V C -1.574 173.824 176.094 -1.160 0.000 1.027 124 V CA -1.412 60.370 62.300 -0.864 0.000 0.823 124 V CB 1.020 32.554 31.823 -0.481 0.000 1.030 124 V HN 0.757 nan 8.190 nan 0.000 0.457 125 P HA -0.089 nan 4.420 nan 0.000 0.214 125 P C 0.741 177.847 177.300 -0.323 0.000 1.163 125 P CA 1.557 64.348 63.100 -0.514 0.000 0.889 125 P CB 0.143 31.715 31.700 -0.212 0.000 0.790 126 T N -6.254 108.147 114.554 -0.255 0.000 4.130 126 T HA 0.209 4.559 4.350 0.000 0.000 0.262 126 T C 0.173 174.782 174.700 -0.151 0.000 0.951 126 T CA 0.152 62.151 62.100 -0.168 0.000 1.180 126 T CB -1.242 67.562 68.868 -0.106 0.000 1.009 126 T HN 0.155 nan 8.240 nan 0.000 0.536 127 T N -0.094 114.347 114.554 -0.188 0.000 3.978 127 T HA -0.363 3.987 4.350 0.000 0.000 0.338 127 T C 0.431 175.066 174.700 -0.107 0.000 0.775 127 T CA 1.823 63.836 62.100 -0.146 0.000 1.866 127 T CB -2.256 66.541 68.868 -0.118 0.000 1.932 127 T HN 1.414 nan 8.240 nan 0.000 0.801 128 E N 0.000 120.136 120.200 -0.107 0.000 2.725 128 E HA 0.000 4.350 4.350 0.000 0.000 0.291 128 E CA 0.000 56.354 56.400 -0.077 0.000 0.976 128 E CB 0.000 29.659 29.700 -0.068 0.000 0.812 128 E HN 0.000 nan 8.360 nan 0.000 0.440