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 2x18_1_D DATA FIRST_RESID 4 DATA SEQUENCE VTIVKEGWVQ KRGEYIKNWR PRYFLLKTDG SFIGYKEKPQ DVDLPYPLNN DATA SEQUENCE FSVAKCQLMK TERPKPNTFI IRCLQWTTVI ERTFHVDTPE EREEWTEAIQ DATA SEQUENCE AVADRLQRQE EERMN 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 4 V HA 0.000 nan 4.120 nan 0.000 0.244 4 V C 0.000 176.102 176.094 0.013 0.000 1.182 4 V CA 0.000 62.307 62.300 0.012 0.000 1.235 4 V CB 0.000 31.833 31.823 0.017 0.000 1.184 5 T N 1.682 116.242 114.554 0.011 0.000 2.901 5 T HA 0.846 5.196 4.350 0.000 0.000 0.293 5 T C -0.570 174.140 174.700 0.018 0.000 1.084 5 T CA -0.805 61.301 62.100 0.011 0.000 1.008 5 T CB 2.079 70.948 68.868 0.001 0.000 1.170 5 T HN 0.426 nan 8.240 nan 0.000 0.509 6 I N 2.321 122.903 120.570 0.020 0.000 2.352 6 I HA 0.200 4.370 4.170 0.000 0.000 0.290 6 I C 1.112 177.229 176.117 0.001 0.000 1.036 6 I CA -0.555 60.764 61.300 0.031 0.000 1.336 6 I CB 1.512 39.538 38.000 0.043 0.000 1.407 6 I HN 0.512 nan 8.210 nan 0.000 0.497 7 V N 5.434 125.343 119.914 -0.008 0.000 2.599 7 V HA 0.049 4.169 4.120 0.000 0.000 0.245 7 V C 0.673 176.700 176.094 -0.113 0.000 1.046 7 V CA 1.171 63.439 62.300 -0.053 0.000 1.065 7 V CB -0.255 31.537 31.823 -0.052 0.000 0.703 7 V HN 0.711 nan 8.190 nan 0.000 0.464 8 K N 0.287 120.615 120.400 -0.121 0.000 2.562 8 K HA 0.425 4.745 4.320 0.000 0.000 0.267 8 K C -1.642 174.871 176.600 -0.145 0.000 0.938 8 K CA -0.583 55.531 56.287 -0.288 0.000 0.840 8 K CB 2.195 34.283 32.500 -0.687 0.000 1.390 8 K HN 0.425 nan 8.250 nan 0.000 0.428 9 E N 1.462 121.562 120.200 -0.166 0.000 2.383 9 E HA 0.794 5.145 4.350 0.000 0.000 0.275 9 E C -0.657 175.866 176.600 -0.127 0.000 0.918 9 E CA -1.286 55.106 56.400 -0.014 0.000 0.764 9 E CB 2.318 32.053 29.700 0.058 0.000 1.252 9 E HN 0.703 nan 8.360 nan 0.000 0.449 10 G N 0.782 109.403 108.800 -0.298 0.000 2.328 10 G HA2 0.263 4.224 3.960 0.000 0.000 0.295 10 G HA3 0.263 4.224 3.960 0.000 0.000 0.295 10 G C -2.084 172.603 174.900 -0.354 0.000 1.413 10 G CA -1.202 43.746 45.100 -0.254 0.000 0.817 10 G HN 0.427 nan 8.290 nan 0.000 0.546 11 W N 0.485 121.842 121.300 0.094 0.000 2.272 11 W HA 0.517 5.177 4.660 0.000 0.000 0.318 11 W C 0.719 177.359 176.519 0.201 0.000 1.255 11 W CA -0.069 57.399 57.345 0.205 0.000 1.200 11 W CB 1.652 31.267 29.460 0.259 0.000 1.170 11 W HN 0.523 nan 8.180 nan 0.000 0.549 12 V N 0.596 120.775 119.914 0.442 0.000 3.130 12 V HA 0.516 4.636 4.120 0.000 0.000 0.310 12 V C -0.714 175.489 176.094 0.181 0.000 1.158 12 V CA -1.416 61.027 62.300 0.238 0.000 1.029 12 V CB 1.944 33.831 31.823 0.106 0.000 1.057 12 V HN 0.421 nan 8.190 nan 0.000 0.436 13 Q N 1.959 121.711 119.800 -0.080 0.000 2.257 13 Q HA 0.514 4.854 4.340 0.000 0.000 0.255 13 Q C -0.960 175.094 176.000 0.090 0.000 0.920 13 Q CA -0.272 55.477 55.803 -0.090 0.000 0.927 13 Q CB 2.295 30.665 28.738 -0.613 0.000 1.229 13 Q HN 0.834 nan 8.270 nan 0.000 0.433 14 K N 2.433 122.937 120.400 0.173 0.000 2.397 14 K HA 0.363 4.683 4.320 0.000 0.000 0.253 14 K C -0.660 175.910 176.600 -0.050 0.000 0.932 14 K CA -0.623 55.598 56.287 -0.111 0.000 0.795 14 K CB 1.514 33.861 32.500 -0.256 0.000 1.159 14 K HN 0.463 nan 8.250 nan 0.000 0.424 15 R N 1.533 121.834 120.500 -0.332 0.000 2.491 15 R HA 0.097 4.437 4.340 0.000 0.000 0.283 15 R C 0.520 176.644 176.300 -0.293 0.000 1.072 15 R CA -0.069 55.755 56.100 -0.460 0.000 1.048 15 R CB 0.737 30.622 30.300 -0.692 0.000 0.983 15 R HN 0.785 nan 8.270 nan 0.000 0.450 16 G N 1.303 109.987 108.800 -0.194 0.000 2.614 16 G HA2 -0.063 3.897 3.960 0.000 0.000 0.239 16 G HA3 -0.063 3.897 3.960 0.000 0.000 0.239 16 G C 0.259 175.073 174.900 -0.144 0.000 1.240 16 G CA -0.407 44.629 45.100 -0.107 0.000 0.842 16 G HN 0.713 nan 8.290 nan 0.000 0.584 17 E N 0.374 120.509 120.200 -0.107 0.000 2.447 17 E HA 0.061 4.411 4.350 0.000 0.000 0.195 17 E C 0.635 177.041 176.600 -0.322 0.000 1.028 17 E CA 0.412 56.677 56.400 -0.226 0.000 0.876 17 E CB 0.371 29.914 29.700 -0.261 0.000 0.885 17 E HN 0.707 nan 8.360 nan 0.000 0.500 18 Y N 0.300 120.556 120.300 -0.073 0.000 2.439 18 Y HA 0.232 4.783 4.550 0.000 0.000 0.281 18 Y C 1.179 177.037 175.900 -0.070 0.000 1.145 18 Y CA -0.111 57.953 58.100 -0.060 0.000 1.252 18 Y CB 0.565 39.001 38.460 -0.041 0.000 1.271 18 Y HN -0.180 nan 8.280 nan 0.000 0.516 19 I N 1.862 122.495 120.570 0.106 0.000 2.342 19 I HA 0.095 4.265 4.170 0.000 0.000 0.291 19 I C 0.577 176.659 176.117 -0.059 0.000 1.010 19 I CA 0.004 61.310 61.300 0.011 0.000 1.308 19 I CB 1.400 39.410 38.000 0.016 0.000 1.400 19 I HN 0.163 nan 8.210 nan 0.000 0.488 20 K N 3.446 123.779 120.400 -0.113 0.000 2.487 20 K HA 0.070 4.390 4.320 0.000 0.000 0.192 20 K C 0.236 176.658 176.600 -0.297 0.000 1.027 20 K CA -0.063 56.094 56.287 -0.216 0.000 1.054 20 K CB -0.184 32.179 32.500 -0.229 0.000 0.824 20 K HN 0.528 nan 8.250 nan 0.000 0.510 21 N N 0.863 119.452 118.700 -0.184 0.000 2.329 21 N HA -0.089 4.651 4.740 0.000 0.000 0.237 21 N C -0.482 174.950 175.510 -0.131 0.000 1.258 21 N CA 0.384 53.345 53.050 -0.148 0.000 0.866 21 N CB 0.269 38.745 38.487 -0.018 0.000 1.102 21 N HN 0.061 nan 8.380 nan 0.000 0.440 22 W N 1.338 122.642 121.300 0.006 0.000 2.266 22 W HA 0.271 4.931 4.660 0.000 0.000 0.317 22 W C 0.802 177.331 176.519 0.017 0.000 1.310 22 W CA -0.427 56.925 57.345 0.012 0.000 1.207 22 W CB 0.591 30.098 29.460 0.078 0.000 1.199 22 W HN 0.105 nan 8.180 nan 0.000 0.544 23 R N 3.783 124.442 120.500 0.265 0.000 2.744 23 R HA 0.393 4.733 4.340 0.000 0.000 0.279 23 R C -2.549 173.876 176.300 0.209 0.000 0.977 23 R CA -2.166 54.048 56.100 0.191 0.000 0.906 23 R CB 1.818 32.201 30.300 0.139 0.000 1.197 23 R HN 0.137 nan 8.270 nan 0.000 0.463 24 P HA 0.170 nan 4.420 nan 0.000 0.276 24 P C -0.930 176.648 177.300 0.463 0.000 1.230 24 P CA -0.236 63.047 63.100 0.304 0.000 0.776 24 P CB 0.966 32.771 31.700 0.175 0.000 0.888 25 R N 2.151 122.992 120.500 0.568 0.000 2.698 25 R HA 0.334 4.674 4.340 0.000 0.000 0.275 25 R C -1.232 175.264 176.300 0.327 0.000 1.001 25 R CA -0.848 55.519 56.100 0.445 0.000 0.896 25 R CB 1.603 32.166 30.300 0.439 0.000 1.218 25 R HN 0.511 nan 8.270 nan 0.000 0.462 26 Y N 1.927 122.086 120.300 -0.235 0.000 2.385 26 Y HA 0.417 4.967 4.550 0.000 0.000 0.341 26 Y C -1.032 174.756 175.900 -0.186 0.000 0.965 26 Y CA -0.469 57.323 58.100 -0.514 0.000 1.180 26 Y CB 0.536 38.367 38.460 -1.048 0.000 1.139 26 Y HN 0.427 nan 8.280 nan 0.000 0.502 27 F N 5.389 125.096 119.950 -0.405 0.000 2.458 27 F HA 0.567 5.094 4.527 0.000 0.000 0.330 27 F C -1.166 174.610 175.800 -0.040 0.000 1.082 27 F CA -0.822 57.016 58.000 -0.271 0.000 0.995 27 F CB 1.376 40.004 39.000 -0.620 0.000 1.170 27 F HN 0.232 nan 8.300 nan 0.000 0.478 28 L N 4.109 125.475 121.223 0.237 0.000 2.356 28 L HA 0.485 4.826 4.340 0.000 0.000 0.277 28 L C -1.072 176.087 176.870 0.482 0.000 0.996 28 L CA -0.561 54.478 54.840 0.331 0.000 0.822 28 L CB 1.559 43.762 42.059 0.239 0.000 1.256 28 L HN 0.396 nan 8.230 nan 0.000 0.413 29 L N 4.473 126.009 121.223 0.522 0.000 2.272 29 L HA 0.567 4.907 4.340 0.000 0.000 0.289 29 L C -0.504 176.468 176.870 0.171 0.000 1.032 29 L CA 0.029 55.104 54.840 0.392 0.000 0.810 29 L CB 0.549 42.780 42.059 0.288 0.000 1.205 29 L HN 0.504 nan 8.230 nan 0.000 0.422 30 K N 1.948 122.419 120.400 0.119 0.000 2.238 30 K HA 0.403 4.724 4.320 0.000 0.000 0.239 30 K C 0.910 177.526 176.600 0.027 0.000 0.987 30 K CA 0.024 56.350 56.287 0.064 0.000 0.857 30 K CB 1.638 34.176 32.500 0.064 0.000 1.154 30 K HN 0.705 nan 8.250 nan 0.000 0.439 31 T N -2.426 112.136 114.554 0.014 0.000 2.977 31 T HA -0.143 4.207 4.350 0.000 0.000 0.271 31 T C 1.046 175.747 174.700 0.001 0.000 1.105 31 T CA 1.426 63.525 62.100 -0.000 0.000 1.116 31 T CB -0.319 68.547 68.868 -0.003 0.000 0.878 31 T HN 0.691 nan 8.240 nan 0.000 0.509 32 D N 0.688 121.093 120.400 0.009 0.000 2.328 32 D HA 0.235 4.875 4.640 0.000 0.000 0.226 32 D C 1.632 177.936 176.300 0.007 0.000 1.066 32 D CA 0.487 54.492 54.000 0.009 0.000 0.861 32 D CB -0.643 40.166 40.800 0.015 0.000 0.912 32 D HN 0.569 nan 8.370 nan 0.000 0.521 33 G N 0.184 108.984 108.800 0.001 0.000 2.217 33 G HA2 -0.282 3.678 3.960 0.000 0.000 0.246 33 G HA3 -0.282 3.678 3.960 0.000 0.000 0.246 33 G C 0.367 175.266 174.900 -0.001 0.000 0.990 33 G CA 0.241 45.337 45.100 -0.008 0.000 0.627 33 G HN 0.686 nan 8.290 nan 0.000 0.522 34 S N 0.185 115.896 115.700 0.019 0.000 2.564 34 S HA 0.622 5.092 4.470 0.000 0.000 0.278 34 S C -0.544 174.107 174.600 0.086 0.000 1.333 34 S CA -0.301 57.912 58.200 0.022 0.000 1.048 34 S CB 1.834 65.047 63.200 0.022 0.000 0.900 34 S HN 0.954 nan 8.310 nan 0.000 0.505 35 F N 2.580 122.379 119.950 -0.252 0.000 2.513 35 F HA 0.580 5.107 4.527 0.000 0.000 0.358 35 F C -1.174 174.519 175.800 -0.179 0.000 1.118 35 F CA -2.007 55.836 58.000 -0.262 0.000 1.037 35 F CB 0.454 39.090 39.000 -0.608 0.000 1.276 35 F HN 0.531 nan 8.300 nan 0.000 0.446 36 I N 4.757 125.231 120.570 -0.159 0.000 2.389 36 I HA 0.577 4.747 4.170 0.000 0.000 0.288 36 I C 0.356 175.935 176.117 -0.897 0.000 0.999 36 I CA -0.704 60.357 61.300 -0.398 0.000 1.129 36 I CB 1.906 39.783 38.000 -0.204 0.000 1.288 36 I HN 0.657 nan 8.210 nan 0.000 0.444 37 G N 5.187 113.164 108.800 -1.371 0.000 2.416 37 G HA2 0.693 4.653 3.960 0.000 0.000 0.329 37 G HA3 0.693 4.653 3.960 0.000 0.000 0.329 37 G C -1.549 172.795 174.900 -0.926 0.000 1.173 37 G CA -0.285 43.733 45.100 -1.803 0.000 0.929 37 G HN 0.410 nan 8.290 nan 0.000 0.475 38 Y N -0.017 120.015 120.300 -0.446 0.000 2.570 38 Y HA 0.409 4.959 4.550 0.000 0.000 0.345 38 Y C 1.424 177.271 175.900 -0.088 0.000 1.014 38 Y CA -1.030 56.950 58.100 -0.200 0.000 1.063 38 Y CB 2.801 41.169 38.460 -0.153 0.000 1.272 38 Y HN 0.539 nan 8.280 nan 0.000 0.477 39 K N 0.752 121.249 120.400 0.162 0.000 2.147 39 K HA -0.009 4.311 4.320 0.000 0.000 0.205 39 K C 0.169 176.934 176.600 0.274 0.000 1.049 39 K CA 1.672 58.075 56.287 0.193 0.000 0.936 39 K CB 0.173 32.761 32.500 0.147 0.000 0.722 39 K HN 0.847 nan 8.250 nan 0.000 0.446 40 E N 0.588 120.878 120.200 0.150 0.000 2.446 40 E HA 0.246 4.596 4.350 0.000 0.000 0.276 40 E C -1.480 174.957 176.600 -0.272 0.000 0.969 40 E CA -0.847 55.608 56.400 0.092 0.000 0.800 40 E CB 0.747 30.504 29.700 0.094 0.000 1.341 40 E HN 0.177 nan 8.360 nan 0.000 0.460 41 K N 1.657 121.758 120.400 -0.499 0.000 2.419 41 K HA 0.137 4.457 4.320 0.000 0.000 0.282 41 K C -1.610 174.640 176.600 -0.583 0.000 1.056 41 K CA -1.066 54.628 56.287 -0.988 0.000 1.035 41 K CB 0.742 32.679 32.500 -0.939 0.000 0.921 41 K HN 0.273 nan 8.250 nan 0.000 0.472 42 P HA -0.183 nan 4.420 nan 0.000 0.218 42 P C 1.215 178.318 177.300 -0.328 0.000 1.149 42 P CA 1.192 63.952 63.100 -0.566 0.000 0.817 42 P CB 0.106 31.276 31.700 -0.884 0.000 0.785 43 Q N 0.510 120.132 119.800 -0.297 0.000 2.234 43 Q HA -0.187 4.153 4.340 0.000 0.000 0.206 43 Q C 1.562 177.473 176.000 -0.148 0.000 0.980 43 Q CA 1.909 57.600 55.803 -0.186 0.000 0.869 43 Q CB -1.700 26.942 28.738 -0.159 0.000 0.912 43 Q HN 0.287 nan 8.270 nan 0.000 0.436 44 D N -0.656 119.641 120.400 -0.171 0.000 2.349 44 D HA 0.189 4.829 4.640 0.000 0.000 0.224 44 D C 0.481 176.735 176.300 -0.077 0.000 1.029 44 D CA 0.947 54.884 54.000 -0.106 0.000 0.879 44 D CB 0.410 41.155 40.800 -0.092 0.000 0.906 44 D HN 0.601 nan 8.370 nan 0.000 0.528 45 V N -4.905 114.954 119.914 -0.091 0.000 3.007 45 V HA 0.636 4.756 4.120 0.000 0.000 0.311 45 V C 0.800 176.862 176.094 -0.053 0.000 1.120 45 V CA -0.233 62.032 62.300 -0.058 0.000 0.980 45 V CB 1.426 33.220 31.823 -0.048 0.000 1.033 45 V HN -0.130 nan 8.190 nan 0.000 0.429 46 D N 1.354 121.735 120.400 -0.031 0.000 2.149 46 D HA 0.381 5.021 4.640 0.000 0.000 0.201 46 D C 0.934 177.223 176.300 -0.017 0.000 0.972 46 D CA 2.004 55.990 54.000 -0.023 0.000 0.835 46 D CB -0.020 40.772 40.800 -0.013 0.000 0.966 46 D HN 1.752 nan 8.370 nan 0.000 0.476 47 L N 1.224 122.442 121.223 -0.009 0.000 2.502 47 L HA 0.638 4.978 4.340 0.000 0.000 0.247 47 L C -2.454 174.429 176.870 0.022 0.000 1.180 47 L CA -1.367 53.477 54.840 0.007 0.000 0.956 47 L CB 0.346 42.412 42.059 0.013 0.000 1.282 47 L HN 0.203 nan 8.230 nan 0.000 0.470 48 P HA 0.563 nan 4.420 nan 0.000 0.275 48 P C -0.740 176.671 177.300 0.186 0.000 1.227 48 P CA 0.318 63.465 63.100 0.079 0.000 0.781 48 P CB 0.550 32.212 31.700 -0.063 0.000 0.906 49 Y N 1.068 121.508 120.300 0.233 0.000 2.332 49 Y HA 0.500 5.050 4.550 0.000 0.000 0.325 49 Y C -2.650 173.242 175.900 -0.013 0.000 1.054 49 Y CA -2.633 55.531 58.100 0.105 0.000 1.119 49 Y CB 1.275 39.767 38.460 0.053 0.000 1.168 49 Y HN 0.354 nan 8.280 nan 0.000 0.439 50 P HA 0.409 nan 4.420 nan 0.000 0.271 50 P C 0.711 177.838 177.300 -0.289 0.000 1.216 50 P CA -0.035 62.737 63.100 -0.547 0.000 0.771 50 P CB 1.463 32.849 31.700 -0.523 0.000 0.864 51 L N 1.676 122.720 121.223 -0.298 0.000 2.477 51 L HA 0.118 4.458 4.340 0.000 0.000 0.220 51 L C 0.118 176.917 176.870 -0.119 0.000 1.106 51 L CA 0.807 55.562 54.840 -0.143 0.000 0.851 51 L CB -0.210 41.799 42.059 -0.082 0.000 0.994 51 L HN 0.441 nan 8.230 nan 0.000 0.462 52 N N -0.237 118.328 118.700 -0.225 0.000 2.264 52 N HA 0.368 5.108 4.740 0.000 0.000 0.288 52 N C -1.122 174.317 175.510 -0.119 0.000 1.094 52 N CA -0.599 52.412 53.050 -0.065 0.000 0.817 52 N CB 1.374 39.916 38.487 0.090 0.000 1.604 52 N HN -0.170 nan 8.380 nan 0.000 0.473 53 N N 1.688 120.426 118.700 0.062 0.000 2.655 53 N HA 0.405 5.145 4.740 0.000 0.000 0.277 53 N C -2.067 173.550 175.510 0.178 0.000 1.177 53 N CA -0.642 52.414 53.050 0.009 0.000 0.882 53 N CB 0.559 39.017 38.487 -0.048 0.000 1.481 53 N HN 0.487 nan 8.380 nan 0.000 0.547 54 F N 0.180 120.189 119.950 0.099 0.000 2.643 54 F HA 0.726 5.253 4.527 0.000 0.000 0.314 54 F C -0.125 175.743 175.800 0.114 0.000 1.096 54 F CA -1.118 56.930 58.000 0.080 0.000 0.953 54 F CB 1.204 40.251 39.000 0.078 0.000 1.345 54 F HN 0.169 nan 8.300 nan 0.000 0.468 55 S N 0.296 116.125 115.700 0.215 0.000 2.554 55 S HA 0.468 4.938 4.470 0.000 0.000 0.278 55 S C 0.492 175.206 174.600 0.189 0.000 1.242 55 S CA -0.165 58.098 58.200 0.106 0.000 1.051 55 S CB 1.375 64.604 63.200 0.048 0.000 0.986 55 S HN 1.281 nan 8.310 nan 0.000 0.502 56 V N 2.734 122.692 119.914 0.074 0.000 3.633 56 V HA 0.539 4.659 4.120 0.000 0.000 0.283 56 V C 0.856 176.965 176.094 0.026 0.000 1.305 56 V CA 0.099 62.436 62.300 0.062 0.000 1.153 56 V CB -1.194 30.590 31.823 -0.064 0.000 0.950 56 V HN 0.881 nan 8.190 nan 0.000 0.432 57 A N 1.167 124.000 122.820 0.021 0.000 2.546 57 A HA 0.339 4.659 4.320 0.000 0.000 0.243 57 A C 1.185 178.773 177.584 0.007 0.000 1.063 57 A CA 0.757 52.797 52.037 0.006 0.000 0.757 57 A CB -0.357 18.644 19.000 0.001 0.000 0.991 57 A HN 0.729 nan 8.150 nan 0.000 0.503 58 K N -0.503 119.898 120.400 0.002 0.000 3.274 58 K HA -0.228 4.092 4.320 0.000 0.000 0.300 58 K C 0.500 177.105 176.600 0.008 0.000 1.230 58 K CA 0.875 57.163 56.287 0.003 0.000 0.884 58 K CB -2.990 29.511 32.500 0.002 0.000 1.242 58 K HN 1.181 nan 8.250 nan 0.000 0.467 59 C N -0.057 119.251 119.300 0.014 0.000 2.649 59 C HA 0.399 4.859 4.460 0.000 0.000 0.377 59 C C 0.691 175.692 174.990 0.018 0.000 1.321 59 C CA -0.650 58.383 59.018 0.025 0.000 2.368 59 C CB 0.604 28.372 27.740 0.046 0.000 2.597 59 C HN 0.341 nan 8.230 nan 0.000 0.678 60 Q N 0.688 120.503 119.800 0.025 0.000 2.301 60 Q HA 0.781 5.121 4.340 0.000 0.000 0.267 60 Q C -1.079 174.947 176.000 0.043 0.000 1.035 60 Q CA -0.500 55.319 55.803 0.025 0.000 0.856 60 Q CB 1.966 30.716 28.738 0.021 0.000 1.337 60 Q HN 0.735 nan 8.270 nan 0.000 0.450 61 L N 1.908 123.158 121.223 0.045 0.000 2.385 61 L HA 0.596 4.936 4.340 0.000 0.000 0.273 61 L C -0.988 175.925 176.870 0.073 0.000 0.990 61 L CA -0.669 54.213 54.840 0.071 0.000 0.821 61 L CB 1.700 43.790 42.059 0.051 0.000 1.279 61 L HN 0.447 nan 8.230 nan 0.000 0.412 62 M N 2.766 122.428 119.600 0.104 0.000 2.395 62 M HA 0.469 4.949 4.480 0.000 0.000 0.307 62 M C -1.003 175.381 176.300 0.140 0.000 1.091 62 M CA -0.656 54.701 55.300 0.096 0.000 0.919 62 M CB 2.388 35.034 32.600 0.077 0.000 1.662 62 M HN 0.441 nan 8.290 nan 0.000 0.440 63 K N 1.172 121.643 120.400 0.119 0.000 2.244 63 K HA 0.739 5.059 4.320 0.000 0.000 0.260 63 K C -0.507 176.160 176.600 0.112 0.000 0.951 63 K CA -0.439 55.934 56.287 0.143 0.000 0.826 63 K CB 2.279 34.847 32.500 0.114 0.000 1.108 63 K HN 0.566 nan 8.250 nan 0.000 0.433 64 T N 0.953 115.583 114.554 0.126 0.000 2.841 64 T HA 0.225 4.575 4.350 0.000 0.000 0.296 64 T C -0.253 174.500 174.700 0.089 0.000 1.166 64 T CA -0.572 61.584 62.100 0.094 0.000 1.007 64 T CB 1.372 70.294 68.868 0.090 0.000 1.253 64 T HN 0.504 nan 8.240 nan 0.000 0.511 65 E N 0.731 120.968 120.200 0.062 0.000 2.539 65 E HA 0.233 4.583 4.350 0.000 0.000 0.215 65 E C 0.064 176.683 176.600 0.031 0.000 0.965 65 E CA 0.053 56.478 56.400 0.043 0.000 1.019 65 E CB 0.771 30.490 29.700 0.031 0.000 1.059 65 E HN 0.238 nan 8.360 nan 0.000 0.496 66 R N 1.145 121.671 120.500 0.044 0.000 2.686 66 R HA 0.318 4.658 4.340 0.000 0.000 0.283 66 R C -1.790 174.549 176.300 0.065 0.000 0.978 66 R CA -1.613 54.513 56.100 0.042 0.000 0.897 66 R CB 1.204 31.523 30.300 0.031 0.000 1.192 66 R HN -0.159 nan 8.270 nan 0.000 0.457 67 P HA -0.025 nan 4.420 nan 0.000 0.223 67 P C -0.152 177.175 177.300 0.045 0.000 1.151 67 P CA 0.967 64.110 63.100 0.070 0.000 0.787 67 P CB 0.630 32.388 31.700 0.097 0.000 0.788 68 K N 0.455 120.879 120.400 0.040 0.000 2.292 68 K HA 0.427 4.747 4.320 0.000 0.000 0.257 68 K C -2.686 173.837 176.600 -0.129 0.000 0.940 68 K CA -2.629 53.570 56.287 -0.147 0.000 0.811 68 K CB 1.685 33.903 32.500 -0.470 0.000 1.120 68 K HN -0.121 nan 8.250 nan 0.000 0.428 69 P HA 0.036 nan 4.420 nan 0.000 0.268 69 P C -0.425 176.861 177.300 -0.023 0.000 1.208 69 P CA 0.198 63.265 63.100 -0.054 0.000 0.777 69 P CB 0.350 32.022 31.700 -0.047 0.000 0.875 70 N N -1.922 116.817 118.700 0.065 0.000 2.747 70 N HA -0.125 4.616 4.740 0.000 0.000 0.249 70 N C -0.663 174.993 175.510 0.242 0.000 1.107 70 N CA 1.006 54.146 53.050 0.150 0.000 0.707 70 N CB -2.183 36.397 38.487 0.155 0.000 1.054 70 N HN 0.386 nan 8.380 nan 0.000 0.555 71 T N 1.343 116.020 114.554 0.204 0.000 2.869 71 T HA 0.510 4.860 4.350 0.000 0.000 0.295 71 T C 0.303 175.214 174.700 0.351 0.000 0.987 71 T CA -0.282 61.975 62.100 0.262 0.000 1.109 71 T CB 0.395 69.398 68.868 0.225 0.000 0.932 71 T HN 0.272 nan 8.240 nan 0.000 0.518 72 F N 1.155 121.235 119.950 0.217 0.000 2.556 72 F HA 0.809 5.336 4.527 0.000 0.000 0.314 72 F C -1.132 174.805 175.800 0.229 0.000 1.106 72 F CA -1.529 56.574 58.000 0.171 0.000 0.911 72 F CB 0.862 39.926 39.000 0.108 0.000 1.190 72 F HN 0.292 nan 8.300 nan 0.000 0.448 73 I N 4.628 125.358 120.570 0.266 0.000 2.378 73 I HA 0.424 4.594 4.170 0.000 0.000 0.291 73 I C -0.585 175.650 176.117 0.197 0.000 0.992 73 I CA -0.755 60.649 61.300 0.173 0.000 1.154 73 I CB 1.930 39.986 38.000 0.095 0.000 1.315 73 I HN 0.584 nan 8.210 nan 0.000 0.448 74 I N 6.042 126.735 120.570 0.204 0.000 2.354 74 I HA 0.451 4.621 4.170 0.000 0.000 0.292 74 I C 0.019 176.181 176.117 0.075 0.000 0.989 74 I CA -0.617 60.786 61.300 0.172 0.000 1.188 74 I CB 1.397 39.556 38.000 0.266 0.000 1.342 74 I HN 0.550 nan 8.210 nan 0.000 0.457 75 R N 6.017 126.547 120.500 0.050 0.000 2.343 75 R HA 0.686 5.026 4.340 0.000 0.000 0.320 75 R C -1.519 174.785 176.300 0.007 0.000 0.956 75 R CA -0.183 55.921 56.100 0.008 0.000 0.836 75 R CB 1.268 31.574 30.300 0.009 0.000 1.151 75 R HN 0.777 nan 8.270 nan 0.000 0.450 76 C N 3.642 122.929 119.300 -0.021 0.000 3.044 76 C HA 0.567 5.028 4.460 0.000 0.000 0.315 76 C C -1.125 173.839 174.990 -0.043 0.000 1.320 76 C CA -0.890 58.118 59.018 -0.016 0.000 1.582 76 C CB 1.663 29.405 27.740 0.003 0.000 2.039 76 C HN 0.690 nan 8.230 nan 0.000 0.466 77 L N 1.984 123.180 121.223 -0.046 0.000 2.316 77 L HA 0.572 4.912 4.340 0.000 0.000 0.280 77 L C 0.413 177.203 176.870 -0.134 0.000 1.006 77 L CA 0.455 55.261 54.840 -0.057 0.000 0.836 77 L CB 1.106 43.154 42.059 -0.018 0.000 1.221 77 L HN 0.898 nan 8.230 nan 0.000 0.418 78 Q N 4.153 123.822 119.800 -0.218 0.000 2.377 78 Q HA 0.424 4.764 4.340 0.000 0.000 0.249 78 Q C 0.035 175.819 176.000 -0.361 0.000 1.005 78 Q CA -0.429 55.038 55.803 -0.560 0.000 0.912 78 Q CB 0.096 28.383 28.738 -0.751 0.000 1.223 78 Q HN 0.628 nan 8.270 nan 0.000 0.459 79 W N 0.037 121.350 121.300 0.023 0.000 2.324 79 W HA -0.385 4.275 4.660 0.000 0.000 0.296 79 W C 1.540 178.066 176.519 0.012 0.000 1.827 79 W CA 2.940 60.295 57.345 0.016 0.000 1.964 79 W CB -2.065 27.403 29.460 0.013 0.000 0.933 79 W HN 1.159 nan 8.180 nan 0.000 0.454 80 T N -2.069 112.644 114.554 0.265 0.000 3.044 80 T HA 0.267 4.617 4.350 0.000 0.000 0.260 80 T C 0.380 175.140 174.700 0.100 0.000 1.019 80 T CA 0.816 62.996 62.100 0.134 0.000 0.921 80 T CB 0.065 68.999 68.868 0.110 0.000 1.053 80 T HN 0.169 nan 8.240 nan 0.000 0.533 81 T N 2.980 117.613 114.554 0.132 0.000 2.794 81 T HA 0.462 4.812 4.350 0.000 0.000 0.296 81 T C -0.027 174.681 174.700 0.013 0.000 0.949 81 T CA -0.372 61.779 62.100 0.086 0.000 1.101 81 T CB 1.287 70.241 68.868 0.144 0.000 0.905 81 T HN 0.108 nan 8.240 nan 0.000 0.516 82 V N 5.876 125.789 119.914 -0.001 0.000 2.432 82 V HA 0.387 4.508 4.120 0.000 0.000 0.271 82 V C 0.203 176.265 176.094 -0.052 0.000 1.046 82 V CA -0.394 61.890 62.300 -0.027 0.000 0.945 82 V CB 0.402 32.213 31.823 -0.019 0.000 0.992 82 V HN 0.760 nan 8.190 nan 0.000 0.471 83 I N 4.571 125.092 120.570 -0.083 0.000 2.466 83 I HA 0.445 4.615 4.170 0.000 0.000 0.289 83 I C -0.148 175.889 176.117 -0.133 0.000 1.026 83 I CA -0.539 60.688 61.300 -0.122 0.000 1.078 83 I CB 2.260 40.159 38.000 -0.168 0.000 1.249 83 I HN 0.572 nan 8.210 nan 0.000 0.429 84 E N 6.438 126.560 120.200 -0.129 0.000 2.175 84 E HA 0.508 4.858 4.350 0.000 0.000 0.278 84 E C -0.879 175.616 176.600 -0.174 0.000 0.969 84 E CA -0.771 55.560 56.400 -0.116 0.000 0.796 84 E CB 2.007 31.658 29.700 -0.082 0.000 1.104 84 E HN 0.410 nan 8.360 nan 0.000 0.395 85 R N 1.487 121.890 120.500 -0.161 0.000 2.599 85 R HA 0.437 4.778 4.340 0.000 0.000 0.295 85 R C -0.849 175.333 176.300 -0.197 0.000 0.963 85 R CA -0.581 55.370 56.100 -0.247 0.000 0.883 85 R CB 2.139 32.264 30.300 -0.291 0.000 1.171 85 R HN 0.338 nan 8.270 nan 0.000 0.450 86 T N 3.404 117.693 114.554 -0.443 0.000 2.809 86 T HA 0.526 4.876 4.350 0.000 0.000 0.284 86 T C -0.974 173.436 174.700 -0.482 0.000 0.992 86 T CA -0.409 61.514 62.100 -0.296 0.000 0.957 86 T CB 0.528 69.241 68.868 -0.259 0.000 0.942 86 T HN 0.244 nan 8.240 nan 0.000 0.439 87 F N 1.918 121.724 119.950 -0.240 0.000 2.579 87 F HA 0.686 5.213 4.527 0.000 0.000 0.324 87 F C 0.435 176.111 175.800 -0.205 0.000 1.058 87 F CA -0.935 56.830 58.000 -0.393 0.000 0.944 87 F CB 1.851 40.032 39.000 -1.365 0.000 1.245 87 F HN 0.740 nan 8.300 nan 0.000 0.477 88 H N -0.909 118.106 119.070 -0.093 0.000 3.016 88 H HA 0.830 5.386 4.556 0.000 0.000 0.362 88 H C -1.612 173.721 175.328 0.008 0.000 1.233 88 H CA -1.149 54.828 56.048 -0.117 0.000 1.124 88 H CB 1.363 30.899 29.762 -0.376 0.000 1.850 88 H HN 0.519 nan 8.280 nan 0.000 0.549 89 V N -0.972 119.070 119.914 0.213 0.000 3.139 89 V HA 0.386 4.506 4.120 0.000 0.000 0.310 89 V C 0.311 176.544 176.094 0.232 0.000 1.260 89 V CA -0.203 62.214 62.300 0.196 0.000 1.064 89 V CB 1.824 33.842 31.823 0.324 0.000 1.160 89 V HN 1.061 nan 8.190 nan 0.000 0.470 90 D N 0.272 120.775 120.400 0.171 0.000 2.327 90 D HA 0.068 4.708 4.640 0.000 0.000 0.205 90 D C 0.783 177.144 176.300 0.102 0.000 0.989 90 D CA 1.314 55.389 54.000 0.126 0.000 0.873 90 D CB 0.417 41.278 40.800 0.101 0.000 0.955 90 D HN 0.891 nan 8.370 nan 0.000 0.515 91 T N -3.172 111.450 114.554 0.113 0.000 2.883 91 T HA 0.332 4.682 4.350 0.000 0.000 0.301 91 T C -2.452 172.303 174.700 0.092 0.000 1.158 91 T CA -1.461 60.689 62.100 0.084 0.000 1.007 91 T CB 2.905 71.811 68.868 0.064 0.000 1.186 91 T HN -0.366 nan 8.240 nan 0.000 0.499 92 P HA 0.011 nan 4.420 nan 0.000 0.219 92 P C 0.932 178.259 177.300 0.046 0.000 1.150 92 P CA 1.010 64.148 63.100 0.063 0.000 0.814 92 P CB 0.236 31.963 31.700 0.045 0.000 0.787 93 E N 0.240 120.460 120.200 0.033 0.000 2.077 93 E HA -0.198 4.152 4.350 0.000 0.000 0.193 93 E C 2.117 178.719 176.600 0.004 0.000 0.989 93 E CA 1.173 57.578 56.400 0.009 0.000 0.800 93 E CB -0.565 29.138 29.700 0.005 0.000 0.746 93 E HN 0.235 nan 8.360 nan 0.000 0.452 94 E N 0.812 121.038 120.200 0.042 0.000 2.107 94 E HA -0.144 4.206 4.350 0.000 0.000 0.191 94 E C 1.985 178.644 176.600 0.098 0.000 0.982 94 E CA 1.106 57.539 56.400 0.055 0.000 0.809 94 E CB -0.002 29.780 29.700 0.136 0.000 0.756 94 E HN 0.137 nan 8.360 nan 0.000 0.459 95 R N 0.292 120.871 120.500 0.132 0.000 2.083 95 R HA -0.199 4.141 4.340 0.000 0.000 0.237 95 R C 2.058 178.319 176.300 -0.065 0.000 1.137 95 R CA 1.884 58.038 56.100 0.090 0.000 0.951 95 R CB -0.270 30.123 30.300 0.156 0.000 0.851 95 R HN 0.073 nan 8.270 nan 0.000 0.434 96 E N 0.603 120.778 120.200 -0.042 0.000 2.150 96 E HA -0.160 4.190 4.350 0.000 0.000 0.193 96 E C 1.599 178.128 176.600 -0.118 0.000 0.985 96 E CA 1.490 57.845 56.400 -0.075 0.000 0.814 96 E CB 0.076 29.750 29.700 -0.044 0.000 0.752 96 E HN 0.446 nan 8.360 nan 0.000 0.466 97 E N -0.817 119.295 120.200 -0.146 0.000 2.038 97 E HA -0.217 4.133 4.350 0.000 0.000 0.195 97 E C 1.949 178.374 176.600 -0.293 0.000 1.000 97 E CA 1.382 57.640 56.400 -0.236 0.000 0.803 97 E CB -0.380 29.133 29.700 -0.311 0.000 0.750 97 E HN 0.440 nan 8.360 nan 0.000 0.448 98 W N 0.870 121.987 121.300 -0.304 0.000 2.358 98 W HA -0.181 4.479 4.660 0.000 0.000 0.303 98 W C 2.918 179.140 176.519 -0.495 0.000 1.208 98 W CA 1.757 58.831 57.345 -0.452 0.000 1.274 98 W CB -0.414 28.599 29.460 -0.745 0.000 1.138 98 W HN 0.181 nan 8.180 nan 0.000 0.515 99 T N -2.727 111.674 114.554 -0.255 0.000 2.985 99 T HA -0.063 4.287 4.350 0.000 0.000 0.266 99 T C 1.345 175.964 174.700 -0.135 0.000 1.076 99 T CA 1.270 63.239 62.100 -0.219 0.000 1.135 99 T CB -0.358 68.397 68.868 -0.188 0.000 0.890 99 T HN 0.182 nan 8.240 nan 0.000 0.480 100 E N 1.579 121.703 120.200 -0.126 0.000 2.051 100 E HA -0.007 4.343 4.350 0.000 0.000 0.192 100 E C 2.641 179.175 176.600 -0.110 0.000 0.991 100 E CA 1.125 57.462 56.400 -0.104 0.000 0.799 100 E CB -0.358 29.281 29.700 -0.102 0.000 0.748 100 E HN 0.656 nan 8.360 nan 0.000 0.449 101 A N 1.064 123.802 122.820 -0.136 0.000 1.877 101 A HA -0.178 4.142 4.320 0.000 0.000 0.216 101 A C 2.190 179.702 177.584 -0.120 0.000 1.186 101 A CA 1.179 53.136 52.037 -0.134 0.000 0.620 101 A CB -0.635 18.256 19.000 -0.182 0.000 0.822 101 A HN 0.141 nan 8.150 nan 0.000 0.443 102 I N -0.894 119.593 120.570 -0.139 0.000 2.179 102 I HA -0.288 3.882 4.170 0.000 0.000 0.242 102 I C 2.782 178.831 176.117 -0.114 0.000 1.088 102 I CA 1.836 63.032 61.300 -0.173 0.000 1.357 102 I CB -0.280 37.578 38.000 -0.237 0.000 1.051 102 I HN 0.384 nan 8.210 nan 0.000 0.409 103 Q N 1.121 120.866 119.800 -0.091 0.000 2.084 103 Q HA -0.166 4.174 4.340 0.000 0.000 0.202 103 Q C 2.144 178.110 176.000 -0.056 0.000 0.978 103 Q CA 2.214 57.980 55.803 -0.062 0.000 0.844 103 Q CB -0.316 28.390 28.738 -0.052 0.000 0.898 103 Q HN 0.507 nan 8.270 nan 0.000 0.426 104 A N -0.765 122.017 122.820 -0.063 0.000 1.898 104 A HA -0.111 4.209 4.320 0.000 0.000 0.216 104 A C 2.265 179.819 177.584 -0.049 0.000 1.181 104 A CA 1.548 53.553 52.037 -0.054 0.000 0.620 104 A CB -0.781 18.183 19.000 -0.059 0.000 0.819 104 A HN 0.266 nan 8.150 nan 0.000 0.442 105 V N -0.087 119.792 119.914 -0.059 0.000 2.295 105 V HA -0.256 3.865 4.120 0.000 0.000 0.246 105 V C 3.075 179.145 176.094 -0.040 0.000 1.049 105 V CA 1.945 64.215 62.300 -0.050 0.000 1.024 105 V CB -1.258 30.528 31.823 -0.062 0.000 0.648 105 V HN 0.615 nan 8.190 nan 0.000 0.447 106 A N -0.050 122.743 122.820 -0.045 0.000 1.908 106 A HA -0.279 4.041 4.320 0.000 0.000 0.218 106 A C 1.985 179.555 177.584 -0.022 0.000 1.181 106 A CA 2.186 54.206 52.037 -0.030 0.000 0.627 106 A CB -0.672 18.311 19.000 -0.029 0.000 0.818 106 A HN 0.552 nan 8.150 nan 0.000 0.445 107 D N -0.862 119.523 120.400 -0.025 0.000 2.117 107 D HA -0.158 4.482 4.640 0.000 0.000 0.197 107 D C 2.085 178.375 176.300 -0.017 0.000 0.987 107 D CA 1.409 55.397 54.000 -0.020 0.000 0.829 107 D CB -0.384 40.403 40.800 -0.022 0.000 0.961 107 D HN 0.570 nan 8.370 nan 0.000 0.460 108 R N 0.636 121.124 120.500 -0.020 0.000 2.083 108 R HA -0.102 4.238 4.340 0.000 0.000 0.237 108 R C 2.379 178.673 176.300 -0.011 0.000 1.137 108 R CA 0.949 57.040 56.100 -0.016 0.000 0.951 108 R CB -0.407 29.882 30.300 -0.018 0.000 0.851 108 R HN 0.183 nan 8.270 nan 0.000 0.434 109 L N 0.566 121.783 121.223 -0.011 0.000 2.083 109 L HA -0.174 4.166 4.340 0.000 0.000 0.209 109 L C 2.753 179.621 176.870 -0.003 0.000 1.083 109 L CA 1.228 56.065 54.840 -0.006 0.000 0.752 109 L CB -0.439 41.616 42.059 -0.006 0.000 0.899 109 L HN 0.286 nan 8.230 nan 0.000 0.433 110 Q N 0.640 120.437 119.800 -0.005 0.000 2.079 110 Q HA -0.184 4.156 4.340 0.000 0.000 0.200 110 Q C 2.490 178.489 176.000 -0.001 0.000 0.974 110 Q CA 2.470 58.271 55.803 -0.002 0.000 0.840 110 Q CB -0.235 28.500 28.738 -0.003 0.000 0.898 110 Q HN 0.351 nan 8.270 nan 0.000 0.430 111 R N 0.582 121.080 120.500 -0.004 0.000 2.105 111 R HA -0.155 4.185 4.340 0.000 0.000 0.239 111 R C 2.114 178.413 176.300 -0.001 0.000 1.135 111 R CA 2.017 58.116 56.100 -0.003 0.000 0.967 111 R CB -1.329 28.968 30.300 -0.005 0.000 0.861 111 R HN 0.656 nan 8.270 nan 0.000 0.442 112 Q N -0.678 119.121 119.800 -0.001 0.000 2.172 112 Q HA -0.113 4.227 4.340 0.000 0.000 0.200 112 Q C 2.326 178.328 176.000 0.005 0.000 0.964 112 Q CA 1.425 57.229 55.803 0.002 0.000 0.855 112 Q CB 0.071 28.810 28.738 0.002 0.000 0.918 112 Q HN 0.721 nan 8.270 nan 0.000 0.444 113 E N 1.227 121.430 120.200 0.005 0.000 2.072 113 E HA -0.206 4.144 4.350 0.000 0.000 0.191 113 E C 1.558 178.163 176.600 0.008 0.000 0.985 113 E CA 1.378 57.783 56.400 0.008 0.000 0.801 113 E CB -0.076 29.630 29.700 0.009 0.000 0.750 113 E HN 0.527 nan 8.360 nan 0.000 0.452 114 E N 0.009 120.212 120.200 0.005 0.000 2.110 114 E HA -0.193 4.157 4.350 0.000 0.000 0.193 114 E C 2.346 178.949 176.600 0.005 0.000 0.988 114 E CA 1.565 57.968 56.400 0.005 0.000 0.804 114 E CB -0.174 29.527 29.700 0.003 0.000 0.745 114 E HN 0.574 nan 8.360 nan 0.000 0.458 115 E N -0.197 120.005 120.200 0.004 0.000 2.152 115 E HA -0.162 4.188 4.350 0.000 0.000 0.192 115 E C 2.384 178.987 176.600 0.006 0.000 0.983 115 E CA 1.207 57.610 56.400 0.004 0.000 0.818 115 E CB -0.068 29.634 29.700 0.003 0.000 0.758 115 E HN 0.207 nan 8.360 nan 0.000 0.467 116 R N 0.478 120.982 120.500 0.007 0.000 2.100 116 R HA 0.122 4.462 4.340 0.000 0.000 0.220 116 R C 2.206 178.512 176.300 0.010 0.000 1.091 116 R CA 1.441 57.546 56.100 0.009 0.000 0.986 116 R CB -1.605 28.701 30.300 0.010 0.000 0.888 116 R HN 0.303 nan 8.270 nan 0.000 0.444 117 M N 1.125 120.731 119.600 0.010 0.000 2.632 117 M HA 0.177 4.657 4.480 0.000 0.000 0.256 117 M C 0.721 177.027 176.300 0.009 0.000 1.080 117 M CA 1.393 56.699 55.300 0.011 0.000 1.084 117 M CB -1.129 31.478 32.600 0.011 0.000 1.439 117 M HN 0.628 nan 8.290 nan 0.000 0.509 118 N N 0.000 118.705 118.700 0.008 0.000 1.763 118 N HA 0.000 4.740 4.740 0.000 0.000 0.220 118 N CA 0.000 53.054 53.050 0.007 0.000 0.885 118 N CB 0.000 38.490 38.487 0.005 0.000 1.341 118 N HN 0.000 nan 8.380 nan 0.000 0.667