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 2wb1_1_V DATA FIRST_RESID 5 DATA SEQUENCE KAQEIILScE INSIERGSLK NLSIIHMScN DFNISFDIID SINIFSQKEK DATA SEQUENCE VKAFISKNRL SYTNDDFCGH GYIVTELKDS SSNNGNRYIT IISLFGLLVK DATA SEQUENCE IISNKESFLK IHQ 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 5 K HA 0.000 nan 4.320 nan 0.000 0.191 5 K C 0.000 176.598 176.600 -0.004 0.000 0.988 5 K CA 0.000 56.288 56.287 0.002 0.000 0.838 5 K CB 0.000 32.502 32.500 0.004 0.000 1.064 6 A N 2.193 125.009 122.820 -0.006 0.000 3.000 6 A HA 0.422 4.742 4.320 0.000 0.000 0.315 6 A C -1.008 176.571 177.584 -0.009 0.000 1.434 6 A CA -0.049 51.981 52.037 -0.011 0.000 1.108 6 A CB -0.054 18.938 19.000 -0.012 0.000 1.171 6 A HN 0.473 nan 8.150 nan 0.000 0.524 7 Q N 0.071 119.867 119.800 -0.007 0.000 2.416 7 Q HA 0.636 4.976 4.340 0.000 0.000 0.281 7 Q C -1.086 174.913 176.000 -0.002 0.000 1.067 7 Q CA -0.571 55.228 55.803 -0.005 0.000 0.809 7 Q CB 2.675 31.410 28.738 -0.004 0.000 1.418 7 Q HN 0.717 nan 8.270 nan 0.000 0.411 8 E N 1.319 121.518 120.200 -0.003 0.000 2.343 8 E HA 0.486 4.836 4.350 0.000 0.000 0.278 8 E C -1.591 174.998 176.600 -0.019 0.000 0.910 8 E CA -0.527 55.878 56.400 0.007 0.000 0.757 8 E CB 1.626 31.345 29.700 0.032 0.000 1.218 8 E HN 0.506 nan 8.360 nan 0.000 0.435 9 I N 4.789 125.344 120.570 -0.026 0.000 2.355 9 I HA 0.328 4.498 4.170 0.000 0.000 0.288 9 I C -0.596 175.432 176.117 -0.148 0.000 0.999 9 I CA -0.725 60.526 61.300 -0.081 0.000 1.163 9 I CB 0.991 38.944 38.000 -0.078 0.000 1.316 9 I HN 0.352 nan 8.210 nan 0.000 0.454 10 I N 7.482 127.926 120.570 -0.209 0.000 2.355 10 I HA 0.432 4.602 4.170 0.000 0.000 0.288 10 I C -0.285 175.663 176.117 -0.282 0.000 0.999 10 I CA -0.520 60.569 61.300 -0.351 0.000 1.163 10 I CB 1.108 38.903 38.000 -0.342 0.000 1.316 10 I HN 0.379 nan 8.210 nan 0.000 0.454 11 L N 5.088 126.138 121.223 -0.287 0.000 2.322 11 L HA 0.612 4.952 4.340 0.000 0.000 0.269 11 L C 0.192 176.964 176.870 -0.163 0.000 1.012 11 L CA -0.176 54.549 54.840 -0.192 0.000 0.815 11 L CB 2.084 44.059 42.059 -0.141 0.000 1.295 11 L HN 0.724 nan 8.230 nan 0.000 0.438 12 S N -0.290 115.358 115.700 -0.086 0.000 2.775 12 S HA 0.646 5.116 4.470 0.000 0.000 0.277 12 S C -0.698 173.905 174.600 0.006 0.000 1.156 12 S CA -0.885 57.294 58.200 -0.034 0.000 1.081 12 S CB 0.419 63.598 63.200 -0.034 0.000 1.054 12 S HN 0.562 nan 8.310 nan 0.000 0.482 13 c N 2.327 120.945 118.600 0.029 0.000 2.711 13 c HA 0.879 5.449 4.570 0.000 0.000 0.410 13 c C 0.069 174.188 174.090 0.048 0.000 1.553 13 c CA -0.790 55.560 56.329 0.034 0.000 1.759 13 c CB 0.595 43.119 42.510 0.022 0.000 2.077 13 c HN 0.936 nan 8.230 nan 0.000 0.483 14 E N -0.322 119.902 120.200 0.040 0.000 2.314 14 E HA 0.581 4.931 4.350 0.000 0.000 0.272 14 E C -1.384 175.237 176.600 0.036 0.000 0.884 14 E CA -0.263 56.167 56.400 0.049 0.000 0.753 14 E CB 1.481 31.207 29.700 0.044 0.000 1.213 14 E HN 0.422 nan 8.360 nan 0.000 0.432 15 I N 2.181 122.779 120.570 0.046 0.000 2.428 15 I HA 0.163 4.333 4.170 0.000 0.000 0.289 15 I C 0.836 176.976 176.117 0.039 0.000 1.019 15 I CA 0.030 61.350 61.300 0.033 0.000 1.351 15 I CB 0.726 38.755 38.000 0.048 0.000 1.412 15 I HN 0.575 nan 8.210 nan 0.000 0.513 16 N N 2.588 121.312 118.700 0.039 0.000 2.244 16 N HA 0.026 4.766 4.740 0.000 0.000 0.189 16 N C -0.423 175.111 175.510 0.040 0.000 1.047 16 N CA 0.544 53.614 53.050 0.034 0.000 0.870 16 N CB 0.207 38.709 38.487 0.025 0.000 1.041 16 N HN 0.722 nan 8.380 nan 0.000 0.448 17 S N -0.074 115.663 115.700 0.061 0.000 2.535 17 S HA 0.399 4.869 4.470 0.000 0.000 0.272 17 S C -1.318 173.334 174.600 0.085 0.000 1.149 17 S CA -0.910 57.326 58.200 0.061 0.000 0.888 17 S CB 1.635 64.857 63.200 0.036 0.000 1.110 17 S HN 0.002 nan 8.310 nan 0.000 0.463 18 I N 2.076 122.688 120.570 0.070 0.000 2.282 18 I HA 0.429 4.599 4.170 0.000 0.000 0.290 18 I C 0.275 176.430 176.117 0.062 0.000 1.090 18 I CA 0.084 61.424 61.300 0.067 0.000 1.231 18 I CB -0.302 37.740 38.000 0.070 0.000 1.434 18 I HN 0.789 nan 8.210 nan 0.000 0.487 19 E N 5.558 125.804 120.200 0.077 0.000 2.222 19 E HA 0.447 4.797 4.350 0.000 0.000 0.267 19 E C -0.424 176.208 176.600 0.053 0.000 0.884 19 E CA -0.896 55.543 56.400 0.064 0.000 0.764 19 E CB 2.522 32.263 29.700 0.069 0.000 1.169 19 E HN 0.415 nan 8.360 nan 0.000 0.413 20 R N 1.049 121.570 120.500 0.035 0.000 2.641 20 R HA 0.256 4.596 4.340 0.000 0.000 0.269 20 R C 0.676 176.988 176.300 0.021 0.000 1.074 20 R CA -0.051 56.063 56.100 0.023 0.000 1.133 20 R CB 0.646 30.956 30.300 0.017 0.000 1.029 20 R HN 0.600 nan 8.270 nan 0.000 0.488 21 G N -0.131 108.676 108.800 0.011 0.000 2.783 21 G HA2 0.003 3.963 3.960 0.000 0.000 0.182 21 G HA3 0.003 3.963 3.960 0.000 0.000 0.182 21 G C 0.800 175.703 174.900 0.005 0.000 1.516 21 G CA 0.087 45.192 45.100 0.008 0.000 1.079 21 G HN 0.598 nan 8.290 nan 0.000 0.573 22 S N -1.134 114.566 115.700 0.000 0.000 2.460 22 S HA 0.219 4.690 4.470 0.000 0.000 0.226 22 S C 0.960 175.559 174.600 -0.001 0.000 1.057 22 S CA -0.163 58.036 58.200 -0.000 0.000 0.948 22 S CB -0.371 62.827 63.200 -0.002 0.000 0.822 22 S HN 0.161 nan 8.310 nan 0.000 0.512 23 L N 2.659 123.879 121.223 -0.004 0.000 2.452 23 L HA 0.278 4.618 4.340 0.000 0.000 0.267 23 L C 0.580 177.449 176.870 -0.001 0.000 1.188 23 L CA 0.151 54.989 54.840 -0.003 0.000 0.821 23 L CB 0.332 42.387 42.059 -0.006 0.000 1.102 23 L HN 0.126 nan 8.230 nan 0.000 0.470 24 K N 2.315 122.715 120.400 -0.000 0.000 2.219 24 K HA 0.133 4.453 4.320 0.000 0.000 0.258 24 K C 0.295 176.896 176.600 0.002 0.000 1.008 24 K CA -0.315 55.973 56.287 0.002 0.000 0.928 24 K CB 0.246 32.748 32.500 0.002 0.000 0.983 24 K HN 0.611 nan 8.250 nan 0.000 0.484 25 N N 0.236 118.937 118.700 0.003 0.000 2.782 25 N HA -0.200 4.540 4.740 0.000 0.000 0.251 25 N C -1.100 174.411 175.510 0.001 0.000 1.101 25 N CA 0.716 53.768 53.050 0.003 0.000 0.764 25 N CB -0.773 37.717 38.487 0.004 0.000 1.122 25 N HN 0.399 nan 8.380 nan 0.000 0.561 26 L N 0.618 121.842 121.223 0.001 0.000 2.372 26 L HA 0.452 4.792 4.340 0.000 0.000 0.274 26 L C -0.694 176.177 176.870 0.001 0.000 0.988 26 L CA -0.074 54.765 54.840 -0.002 0.000 0.833 26 L CB 1.858 43.913 42.059 -0.006 0.000 1.236 26 L HN -0.069 nan 8.230 nan 0.000 0.410 27 S N 5.662 121.362 115.700 0.001 0.000 2.500 27 S HA 0.642 5.112 4.470 0.000 0.000 0.301 27 S C -0.316 174.284 174.600 -0.001 0.000 1.092 27 S CA -0.586 57.619 58.200 0.008 0.000 1.030 27 S CB 1.999 65.210 63.200 0.020 0.000 1.031 27 S HN 0.410 nan 8.310 nan 0.000 0.483 28 I N 3.284 123.848 120.570 -0.010 0.000 2.342 28 I HA 0.336 4.506 4.170 0.000 0.000 0.291 28 I C -0.272 175.789 176.117 -0.093 0.000 1.010 28 I CA -0.298 60.956 61.300 -0.076 0.000 1.308 28 I CB 0.752 38.678 38.000 -0.124 0.000 1.400 28 I HN 0.573 nan 8.210 nan 0.000 0.488 29 I N 6.175 126.662 120.570 -0.138 0.000 2.287 29 I HA 0.149 4.319 4.170 0.000 0.000 0.290 29 I C 0.283 176.201 176.117 -0.332 0.000 1.069 29 I CA -0.346 60.862 61.300 -0.153 0.000 1.237 29 I CB 0.113 38.066 38.000 -0.077 0.000 1.418 29 I HN 0.381 nan 8.210 nan 0.000 0.481 30 H N 8.033 127.026 119.070 -0.128 0.000 2.668 30 H HA 0.449 5.005 4.556 0.000 0.000 0.303 30 H C -0.443 174.805 175.328 -0.132 0.000 1.074 30 H CA 0.010 55.978 56.048 -0.133 0.000 1.406 30 H CB 1.295 31.012 29.762 -0.075 0.000 1.442 30 H HN 0.434 nan 8.280 nan 0.000 0.482 31 M N 2.592 122.159 119.600 -0.055 0.000 2.085 31 M HA 0.143 4.623 4.480 0.000 0.000 0.309 31 M C -0.064 176.233 176.300 -0.006 0.000 0.947 31 M CA -0.816 54.450 55.300 -0.056 0.000 0.918 31 M CB 1.632 34.148 32.600 -0.141 0.000 1.504 31 M HN 0.420 nan 8.290 nan 0.000 0.420 32 S N 1.583 117.291 115.700 0.015 0.000 2.448 32 S HA 0.438 4.908 4.470 0.000 0.000 0.279 32 S C -0.246 174.372 174.600 0.030 0.000 1.195 32 S CA -0.762 57.450 58.200 0.021 0.000 1.051 32 S CB 0.811 64.019 63.200 0.013 0.000 0.948 32 S HN 0.796 nan 8.310 nan 0.000 0.493 33 c N 2.727 121.357 118.600 0.050 0.000 2.656 33 c HA 0.491 5.061 4.570 0.000 0.000 0.404 33 c C 0.206 174.351 174.090 0.092 0.000 1.423 33 c CA -0.895 55.477 56.329 0.072 0.000 1.784 33 c CB 0.814 43.385 42.510 0.102 0.000 2.093 33 c HN 0.932 nan 8.230 nan 0.000 0.492 34 N N 2.604 121.370 118.700 0.110 0.000 2.421 34 N HA 0.118 4.858 4.740 0.000 0.000 0.260 34 N C -0.095 175.551 175.510 0.227 0.000 1.173 34 N CA 0.713 53.836 53.050 0.121 0.000 0.960 34 N CB 0.065 38.604 38.487 0.087 0.000 1.273 34 N HN 0.557 nan 8.380 nan 0.000 0.497 35 D N 0.635 121.110 120.400 0.125 0.000 3.046 35 D HA -0.244 4.396 4.640 0.000 0.000 0.210 35 D C -0.713 175.460 176.300 -0.211 0.000 1.124 35 D CA 1.230 55.231 54.000 0.001 0.000 0.986 35 D CB -1.154 39.657 40.800 0.018 0.000 1.118 35 D HN 0.437 nan 8.370 nan 0.000 0.416 36 F N 0.773 120.725 119.950 0.003 0.000 2.794 36 F HA 0.240 4.767 4.527 0.000 0.000 0.353 36 F C 0.182 175.977 175.800 -0.007 0.000 1.371 36 F CA -0.955 57.046 58.000 0.002 0.000 1.173 36 F CB 0.580 39.581 39.000 0.000 0.000 1.693 36 F HN -0.365 nan 8.300 nan 0.000 0.606 37 N N 2.903 121.648 118.700 0.075 0.000 2.452 37 N HA 0.306 5.046 4.740 0.000 0.000 0.266 37 N C -0.054 175.483 175.510 0.044 0.000 1.209 37 N CA 0.419 53.499 53.050 0.050 0.000 0.929 37 N CB 0.856 39.358 38.487 0.026 0.000 1.063 37 N HN 0.413 nan 8.380 nan 0.000 0.472 38 I N 0.197 120.762 120.570 -0.009 0.000 2.982 38 I HA 0.503 4.673 4.170 0.000 0.000 0.312 38 I C 0.029 176.011 176.117 -0.226 0.000 1.041 38 I CA -0.814 60.429 61.300 -0.095 0.000 1.053 38 I CB 1.690 39.600 38.000 -0.149 0.000 1.248 38 I HN 0.417 nan 8.210 nan 0.000 0.471 39 S N 1.326 116.821 115.700 -0.342 0.000 2.548 39 S HA 0.602 5.072 4.470 0.000 0.000 0.278 39 S C -1.072 173.324 174.600 -0.340 0.000 1.150 39 S CA -0.908 56.970 58.200 -0.536 0.000 0.907 39 S CB 0.862 63.648 63.200 -0.690 0.000 1.108 39 S HN 0.366 nan 8.310 nan 0.000 0.459 40 F N 0.658 120.598 119.950 -0.016 0.000 2.450 40 F HA 0.590 5.117 4.527 0.000 0.000 0.328 40 F C 0.030 175.798 175.800 -0.053 0.000 1.068 40 F CA -0.917 57.166 58.000 0.139 0.000 1.007 40 F CB 0.982 40.093 39.000 0.186 0.000 1.251 40 F HN 0.409 nan 8.300 nan 0.000 0.492 41 D N 1.915 122.399 120.400 0.139 0.000 2.233 41 D HA 0.453 5.093 4.640 0.000 0.000 0.240 41 D C -0.552 175.776 176.300 0.046 0.000 1.074 41 D CA 0.024 54.032 54.000 0.014 0.000 0.838 41 D CB 1.472 42.218 40.800 -0.090 0.000 1.124 41 D HN 0.149 nan 8.370 nan 0.000 0.475 42 I N 3.020 123.586 120.570 -0.007 0.000 2.582 42 I HA 0.306 4.476 4.170 0.000 0.000 0.292 42 I C -0.414 175.677 176.117 -0.043 0.000 1.066 42 I CA -0.683 60.569 61.300 -0.079 0.000 1.053 42 I CB 1.868 39.792 38.000 -0.127 0.000 1.241 42 I HN 0.166 nan 8.210 nan 0.000 0.421 43 I N 4.712 125.258 120.570 -0.040 0.000 2.499 43 I HA 0.204 4.374 4.170 0.000 0.000 0.296 43 I C 1.080 177.187 176.117 -0.016 0.000 0.992 43 I CA -0.252 61.041 61.300 -0.013 0.000 1.297 43 I CB 0.879 38.884 38.000 0.008 0.000 1.410 43 I HN 0.467 nan 8.210 nan 0.000 0.507 44 D N 2.276 122.674 120.400 -0.004 0.000 2.117 44 D HA -0.131 4.509 4.640 0.000 0.000 0.198 44 D C 2.012 178.311 176.300 -0.001 0.000 0.982 44 D CA 1.486 55.485 54.000 -0.001 0.000 0.828 44 D CB -0.008 40.794 40.800 0.003 0.000 0.967 44 D HN 0.629 nan 8.370 nan 0.000 0.464 45 S N 0.508 116.210 115.700 0.003 0.000 2.447 45 S HA -0.083 4.388 4.470 0.000 0.000 0.233 45 S C 1.847 176.452 174.600 0.008 0.000 1.006 45 S CA 0.311 58.515 58.200 0.006 0.000 0.957 45 S CB -0.162 63.045 63.200 0.011 0.000 0.773 45 S HN 0.113 nan 8.310 nan 0.000 0.507 46 I N 2.169 122.744 120.570 0.008 0.000 3.176 46 I HA 0.093 4.263 4.170 0.000 0.000 0.275 46 I C 0.513 176.621 176.117 -0.014 0.000 1.298 46 I CA 0.257 61.566 61.300 0.014 0.000 1.445 46 I CB -2.410 35.602 38.000 0.019 0.000 1.075 46 I HN 0.404 nan 8.210 nan 0.000 0.482 47 N N -0.308 118.378 118.700 -0.022 0.000 5.004 47 N HA -0.178 4.562 4.740 0.000 0.000 0.355 47 N C -0.235 175.260 175.510 -0.025 0.000 1.431 47 N CA 0.524 53.555 53.050 -0.033 0.000 2.808 47 N CB -0.024 38.427 38.487 -0.060 0.000 0.470 47 N HN 0.106 nan 8.380 nan 0.000 0.793 48 I N -0.589 119.992 120.570 0.019 0.000 4.126 48 I HA 0.596 4.766 4.170 0.000 0.000 0.245 48 I C 0.172 176.402 176.117 0.187 0.000 1.367 48 I CA -0.647 60.746 61.300 0.155 0.000 1.178 48 I CB 0.350 38.428 38.000 0.131 0.000 1.495 48 I HN 0.248 nan 8.210 nan 0.000 0.561 49 F N -0.614 119.346 119.950 0.016 0.000 2.840 49 F HA 0.513 5.040 4.527 0.000 0.000 0.382 49 F C 0.667 176.493 175.800 0.044 0.000 1.304 49 F CA -0.630 57.398 58.000 0.047 0.000 1.120 49 F CB 0.461 39.516 39.000 0.091 0.000 1.607 49 F HN 0.267 nan 8.300 nan 0.000 0.482 50 S N -0.874 114.992 115.700 0.276 0.000 2.745 50 S HA 0.261 4.731 4.470 0.000 0.000 0.292 50 S C 0.665 175.354 174.600 0.149 0.000 1.133 50 S CA -0.395 57.901 58.200 0.161 0.000 0.998 50 S CB 1.439 64.711 63.200 0.119 0.000 1.087 50 S HN 0.548 nan 8.310 nan 0.000 0.551 51 Q N 0.411 120.271 119.800 0.100 0.000 2.050 51 Q HA 0.018 4.358 4.340 0.000 0.000 0.202 51 Q C 0.081 176.127 176.000 0.076 0.000 0.980 51 Q CA 1.229 57.080 55.803 0.080 0.000 0.840 51 Q CB 0.053 28.826 28.738 0.058 0.000 0.898 51 Q HN 0.437 nan 8.270 nan 0.000 0.424 52 K N 0.555 121.001 120.400 0.076 0.000 2.545 52 K HA 0.291 4.612 4.320 0.000 0.000 0.252 52 K C -1.735 174.917 176.600 0.086 0.000 0.948 52 K CA -0.061 56.269 56.287 0.071 0.000 0.827 52 K CB 1.467 33.998 32.500 0.052 0.000 1.128 52 K HN -0.084 nan 8.250 nan 0.000 0.429 53 E N 3.228 123.489 120.200 0.102 0.000 2.354 53 E HA 0.175 4.525 4.350 0.000 0.000 0.283 53 E C -1.507 175.168 176.600 0.125 0.000 0.938 53 E CA -0.706 55.768 56.400 0.123 0.000 0.777 53 E CB 1.559 31.364 29.700 0.175 0.000 1.222 53 E HN 0.340 nan 8.360 nan 0.000 0.423 54 K N 1.841 122.308 120.400 0.111 0.000 2.379 54 K HA 0.355 4.675 4.320 0.000 0.000 0.284 54 K C -0.932 175.756 176.600 0.146 0.000 1.044 54 K CA -0.076 56.275 56.287 0.106 0.000 0.974 54 K CB 1.367 33.916 32.500 0.082 0.000 0.962 54 K HN 0.220 nan 8.250 nan 0.000 0.474 55 V N 3.274 123.279 119.914 0.151 0.000 3.120 55 V HA 0.333 4.453 4.120 0.000 0.000 0.303 55 V C -1.538 174.657 176.094 0.167 0.000 1.238 55 V CA -0.904 61.525 62.300 0.214 0.000 1.008 55 V CB 2.254 34.251 31.823 0.290 0.000 1.064 55 V HN 0.683 nan 8.190 nan 0.000 0.434 56 K N 3.121 123.649 120.400 0.213 0.000 2.156 56 K HA 0.845 5.165 4.320 0.000 0.000 0.254 56 K C -0.708 175.982 176.600 0.151 0.000 0.950 56 K CA -0.425 55.915 56.287 0.090 0.000 0.849 56 K CB 2.038 34.543 32.500 0.009 0.000 1.100 56 K HN 0.854 nan 8.250 nan 0.000 0.434 57 A N 3.480 126.279 122.820 -0.035 0.000 2.360 57 A HA 0.471 4.792 4.320 0.000 0.000 0.309 57 A C -1.179 176.364 177.584 -0.070 0.000 1.311 57 A CA -0.622 51.453 52.037 0.063 0.000 0.805 57 A CB -0.161 18.881 19.000 0.070 0.000 1.144 57 A HN 0.544 nan 8.150 nan 0.000 0.486 58 F N 2.144 122.121 119.950 0.046 0.000 2.411 58 F HA 0.542 5.069 4.527 0.000 0.000 0.355 58 F C 0.037 175.829 175.800 -0.012 0.000 1.117 58 F CA -0.431 57.573 58.000 0.007 0.000 1.139 58 F CB 1.269 40.279 39.000 0.017 0.000 1.120 58 F HN 0.335 nan 8.300 nan 0.000 0.493 59 I N 2.951 123.587 120.570 0.109 0.000 2.521 59 I HA 0.324 4.494 4.170 0.000 0.000 0.277 59 I C -0.241 175.913 176.117 0.062 0.000 1.054 59 I CA 0.074 61.412 61.300 0.064 0.000 1.117 59 I CB 1.460 39.467 38.000 0.012 0.000 1.217 59 I HN 0.494 nan 8.210 nan 0.000 0.469 60 S N 3.897 119.654 115.700 0.096 0.000 2.661 60 S HA 0.573 5.043 4.470 0.000 0.000 0.285 60 S C -0.291 174.382 174.600 0.121 0.000 1.138 60 S CA -0.787 57.457 58.200 0.073 0.000 0.855 60 S CB 1.493 64.717 63.200 0.041 0.000 1.136 60 S HN 0.521 nan 8.310 nan 0.000 0.484 61 K N 1.943 122.389 120.400 0.078 0.000 2.969 61 K HA 0.363 4.683 4.320 0.000 0.000 0.222 61 K C 0.003 176.617 176.600 0.024 0.000 1.172 61 K CA -0.083 56.267 56.287 0.105 0.000 1.192 61 K CB -0.269 32.269 32.500 0.064 0.000 1.111 61 K HN 0.485 nan 8.250 nan 0.000 0.457 62 N N 0.168 118.815 118.700 -0.088 0.000 1.938 62 N HA 0.070 4.810 4.740 0.000 0.000 0.225 62 N C -0.119 175.114 175.510 -0.461 0.000 1.400 62 N CA -0.110 52.813 53.050 -0.211 0.000 0.772 62 N CB 0.634 39.051 38.487 -0.115 0.000 1.124 62 N HN 0.097 nan 8.380 nan 0.000 0.513 63 R N -0.474 119.563 120.500 -0.772 0.000 1.177 63 R HA -0.185 4.155 4.340 0.000 0.000 0.012 63 R C -0.416 175.628 176.300 -0.427 0.000 0.961 63 R CA 1.201 56.699 56.100 -1.004 0.000 1.988 63 R CB -1.170 28.558 30.300 -0.954 0.000 0.116 63 R HN 0.072 nan 8.270 nan 0.000 0.732 64 L N 0.759 121.809 121.223 -0.288 0.000 0.588 64 L HA -0.179 4.161 4.340 0.000 0.000 0.356 64 L C -0.182 176.634 176.870 -0.089 0.000 1.005 64 L CA 1.229 55.962 54.840 -0.178 0.000 1.223 64 L CB -0.204 41.737 42.059 -0.196 0.000 0.021 64 L HN 0.628 nan 8.230 nan 0.000 0.093 65 S N 3.512 119.198 115.700 -0.024 0.000 2.562 65 S HA 0.643 5.113 4.470 0.000 0.000 0.281 65 S C -0.429 174.304 174.600 0.222 0.000 1.333 65 S CA 0.350 58.616 58.200 0.110 0.000 1.052 65 S CB 1.106 64.304 63.200 -0.002 0.000 0.884 65 S HN 1.316 nan 8.310 nan 0.000 0.506 66 Y N -0.676 119.609 120.300 -0.026 0.000 2.698 66 Y HA 0.897 5.447 4.550 0.000 0.000 0.332 66 Y C -0.396 175.480 175.900 -0.040 0.000 1.119 66 Y CA -1.557 56.553 58.100 0.017 0.000 1.109 66 Y CB 0.413 38.791 38.460 -0.138 0.000 1.308 66 Y HN 0.648 nan 8.280 nan 0.000 0.499 67 T N 0.468 114.943 114.554 -0.131 0.000 2.896 67 T HA 0.220 4.571 4.350 0.000 0.000 0.297 67 T C 0.290 174.899 174.700 -0.151 0.000 1.108 67 T CA -0.941 61.040 62.100 -0.198 0.000 1.004 67 T CB 1.333 70.145 68.868 -0.093 0.000 1.159 67 T HN 0.655 nan 8.240 nan 0.000 0.499 68 N N 1.321 119.934 118.700 -0.145 0.000 2.405 68 N HA -0.130 4.610 4.740 0.000 0.000 0.189 68 N C 0.512 175.988 175.510 -0.057 0.000 1.021 68 N CA 1.019 54.021 53.050 -0.079 0.000 0.891 68 N CB -0.143 38.300 38.487 -0.072 0.000 0.955 68 N HN 0.563 nan 8.380 nan 0.000 0.443 69 D N 0.637 120.996 120.400 -0.068 0.000 2.323 69 D HA 0.066 4.706 4.640 0.000 0.000 0.239 69 D C 0.011 176.259 176.300 -0.086 0.000 1.129 69 D CA 0.453 54.414 54.000 -0.066 0.000 0.865 69 D CB 0.205 40.977 40.800 -0.047 0.000 0.913 69 D HN 0.293 nan 8.370 nan 0.000 0.517 70 D N -0.321 120.029 120.400 -0.084 0.000 2.714 70 D HA 0.283 4.924 4.640 0.000 0.000 0.278 70 D C -0.859 175.468 176.300 0.045 0.000 1.102 70 D CA -0.665 53.277 54.000 -0.098 0.000 1.108 70 D CB 1.440 42.046 40.800 -0.324 0.000 1.444 70 D HN -0.151 nan 8.370 nan 0.000 0.568 71 F N 1.552 121.461 119.950 -0.068 0.000 2.577 71 F HA 0.468 4.995 4.527 0.000 0.000 0.344 71 F C -1.429 174.320 175.800 -0.085 0.000 1.145 71 F CA -0.777 57.211 58.000 -0.020 0.000 0.996 71 F CB 0.474 39.540 39.000 0.110 0.000 1.248 71 F HN 0.266 nan 8.300 nan 0.000 0.447 72 C N 2.954 121.918 119.300 -0.561 0.000 2.889 72 C HA 1.059 5.519 4.460 0.000 0.000 0.307 72 C C 0.368 175.049 174.990 -0.516 0.000 1.251 72 C CA -0.379 58.283 59.018 -0.594 0.000 1.593 72 C CB 1.289 28.763 27.740 -0.442 0.000 2.104 72 C HN 1.180 nan 8.230 nan 0.000 0.476 73 G N -0.267 108.295 108.800 -0.396 0.000 2.489 73 G HA2 0.716 4.676 3.960 0.000 0.000 0.305 73 G HA3 0.716 4.676 3.960 0.000 0.000 0.305 73 G C -1.846 172.971 174.900 -0.139 0.000 1.311 73 G CA -0.517 44.460 45.100 -0.205 0.000 0.813 73 G HN 1.199 nan 8.290 nan 0.000 0.480 74 H N -2.595 116.266 119.070 -0.349 0.000 3.038 74 H HA 0.823 5.379 4.556 0.000 0.000 0.362 74 H C 0.026 175.119 175.328 -0.392 0.000 1.167 74 H CA -0.333 55.356 56.048 -0.598 0.000 1.197 74 H CB 1.819 30.805 29.762 -1.293 0.000 1.840 74 H HN 1.350 nan 8.280 nan 0.000 0.540 75 G N 0.791 109.330 108.800 -0.434 0.000 2.793 75 G HA2 0.430 4.390 3.960 0.000 0.000 0.248 75 G HA3 0.430 4.390 3.960 0.000 0.000 0.248 75 G C -1.864 172.756 174.900 -0.467 0.000 1.198 75 G CA -0.831 44.095 45.100 -0.289 0.000 0.865 75 G HN 0.519 nan 8.290 nan 0.000 0.534 76 Y N -1.615 118.669 120.300 -0.027 0.000 2.965 76 Y HA 0.783 5.333 4.550 0.000 0.000 0.310 76 Y C -0.326 175.592 175.900 0.029 0.000 1.480 76 Y CA -0.861 57.237 58.100 -0.003 0.000 1.094 76 Y CB 1.961 40.414 38.460 -0.011 0.000 1.377 76 Y HN 0.367 nan 8.280 nan 0.000 0.514 77 I N 1.093 121.788 120.570 0.208 0.000 2.656 77 I HA 0.592 4.762 4.170 0.000 0.000 0.292 77 I C -1.643 174.533 176.117 0.098 0.000 1.144 77 I CA -0.806 60.572 61.300 0.129 0.000 1.038 77 I CB 2.295 40.357 38.000 0.102 0.000 1.244 77 I HN 0.169 nan 8.210 nan 0.000 0.420 78 V N 3.367 123.328 119.914 0.078 0.000 2.932 78 V HA 0.649 4.769 4.120 0.000 0.000 0.307 78 V C -0.404 175.718 176.094 0.047 0.000 1.147 78 V CA -0.491 61.841 62.300 0.053 0.000 0.951 78 V CB 2.151 33.996 31.823 0.036 0.000 1.031 78 V HN 0.796 nan 8.190 nan 0.000 0.426 79 T N 2.193 116.769 114.554 0.038 0.000 2.888 79 T HA 0.719 5.069 4.350 0.000 0.000 0.288 79 T C 0.222 174.931 174.700 0.016 0.000 1.063 79 T CA -0.038 62.081 62.100 0.032 0.000 1.010 79 T CB 2.687 71.577 68.868 0.038 0.000 1.214 79 T HN 0.989 nan 8.240 nan 0.000 0.533 80 E N -0.556 119.648 120.200 0.006 0.000 3.499 80 E HA 0.170 4.520 4.350 0.000 0.000 0.277 80 E C 0.248 176.834 176.600 -0.023 0.000 1.214 80 E CA -0.242 56.154 56.400 -0.007 0.000 1.935 80 E CB 0.035 29.731 29.700 -0.008 0.000 1.940 80 E HN 0.247 nan 8.360 nan 0.000 0.920 81 L N 1.185 122.392 121.223 -0.028 0.000 3.086 81 L HA 0.407 4.748 4.340 0.000 0.000 0.274 81 L C -0.530 176.312 176.870 -0.046 0.000 1.184 81 L CA 0.275 55.085 54.840 -0.051 0.000 1.002 81 L CB 0.838 42.863 42.059 -0.057 0.000 1.383 81 L HN 0.275 nan 8.230 nan 0.000 0.582 82 K N -2.576 117.812 120.400 -0.020 0.000 2.587 82 K HA 0.308 4.628 4.320 0.000 0.000 0.276 82 K C -1.419 175.194 176.600 0.021 0.000 0.956 82 K CA -0.859 55.425 56.287 -0.005 0.000 0.857 82 K CB 1.595 34.089 32.500 -0.010 0.000 1.431 82 K HN -0.323 nan 8.250 nan 0.000 0.420 83 D N 0.988 121.416 120.400 0.048 0.000 2.377 83 D HA 0.267 4.907 4.640 0.000 0.000 0.245 83 D C -0.842 175.500 176.300 0.069 0.000 1.196 83 D CA 0.356 54.396 54.000 0.066 0.000 0.962 83 D CB 1.311 42.167 40.800 0.095 0.000 1.127 83 D HN 0.624 nan 8.370 nan 0.000 0.471 84 S N -0.335 115.412 115.700 0.077 0.000 2.545 84 S HA 0.330 4.800 4.470 0.000 0.000 0.259 84 S C -0.648 174.015 174.600 0.104 0.000 1.092 84 S CA -0.943 57.306 58.200 0.082 0.000 1.054 84 S CB 0.546 63.770 63.200 0.040 0.000 1.146 84 S HN 0.325 nan 8.310 nan 0.000 0.447 85 S N 1.889 117.693 115.700 0.174 0.000 2.608 85 S HA 0.833 5.303 4.470 0.000 0.000 0.291 85 S C -0.238 174.504 174.600 0.237 0.000 1.146 85 S CA -0.479 57.846 58.200 0.208 0.000 1.043 85 S CB 1.755 65.088 63.200 0.222 0.000 1.037 85 S HN 1.360 nan 8.310 nan 0.000 0.520 86 S N 1.891 117.706 115.700 0.191 0.000 2.605 86 S HA 0.421 4.891 4.470 0.000 0.000 0.308 86 S C -1.216 173.489 174.600 0.175 0.000 1.113 86 S CA -0.818 57.459 58.200 0.128 0.000 1.049 86 S CB 0.085 63.315 63.200 0.050 0.000 1.001 86 S HN 0.712 nan 8.310 nan 0.000 0.480 87 N N 4.733 123.582 118.700 0.249 0.000 2.549 87 N HA 0.217 4.957 4.740 0.000 0.000 0.267 87 N C -0.234 175.292 175.510 0.026 0.000 1.182 87 N CA 0.093 53.213 53.050 0.116 0.000 1.019 87 N CB -0.401 38.216 38.487 0.217 0.000 1.380 87 N HN 0.629 nan 8.380 nan 0.000 0.505 88 N N 1.543 120.244 118.700 0.002 0.000 2.702 88 N HA -0.267 4.473 4.740 0.000 0.000 0.261 88 N C 1.007 176.513 175.510 -0.007 0.000 0.965 88 N CA 1.345 54.389 53.050 -0.010 0.000 0.795 88 N CB -0.634 37.823 38.487 -0.050 0.000 0.909 88 N HN 0.833 nan 8.380 nan 0.000 0.546 89 G N -0.696 108.099 108.800 -0.007 0.000 3.246 89 G HA2 -0.238 3.722 3.960 0.000 0.000 0.196 89 G HA3 -0.238 3.722 3.960 0.000 0.000 0.196 89 G C -0.196 174.664 174.900 -0.066 0.000 2.019 89 G CA -0.231 44.853 45.100 -0.027 0.000 1.385 89 G HN 0.400 nan 8.290 nan 0.000 0.484 90 N N 2.224 120.878 118.700 -0.078 0.000 2.483 90 N HA 0.540 5.280 4.740 0.000 0.000 0.264 90 N C 0.252 175.435 175.510 -0.544 0.000 1.197 90 N CA 0.353 53.281 53.050 -0.204 0.000 0.927 90 N CB 0.584 39.025 38.487 -0.077 0.000 1.065 90 N HN 0.541 nan 8.380 nan 0.000 0.461 91 R N 1.585 121.753 120.500 -0.554 0.000 2.428 91 R HA 0.388 4.728 4.340 0.000 0.000 0.294 91 R C -0.823 175.024 176.300 -0.755 0.000 1.000 91 R CA -0.499 55.285 56.100 -0.527 0.000 0.960 91 R CB 0.790 30.960 30.300 -0.217 0.000 1.076 91 R HN 0.520 nan 8.270 nan 0.000 0.475 92 Y N 2.817 123.170 120.300 0.088 0.000 2.526 92 Y HA 0.314 4.864 4.550 0.000 0.000 0.328 92 Y C -0.197 175.731 175.900 0.047 0.000 0.995 92 Y CA -1.076 57.084 58.100 0.099 0.000 1.304 92 Y CB 0.722 39.284 38.460 0.169 0.000 1.096 92 Y HN 0.280 nan 8.280 nan 0.000 0.499 93 I N 2.858 123.487 120.570 0.099 0.000 2.471 93 I HA 0.158 4.328 4.170 0.000 0.000 0.286 93 I C 0.278 176.439 176.117 0.073 0.000 1.079 93 I CA 0.037 61.375 61.300 0.062 0.000 1.398 93 I CB 0.526 38.541 38.000 0.024 0.000 1.403 93 I HN 0.527 nan 8.210 nan 0.000 0.530 94 T N 7.648 122.254 114.554 0.087 0.000 2.963 94 T HA 0.534 4.884 4.350 0.000 0.000 0.343 94 T C 0.212 174.949 174.700 0.062 0.000 1.146 94 T CA -0.333 61.829 62.100 0.103 0.000 1.016 94 T CB 0.247 69.211 68.868 0.160 0.000 1.046 94 T HN 0.266 nan 8.240 nan 0.000 0.496 95 I N 3.577 124.164 120.570 0.029 0.000 2.395 95 I HA 0.461 4.631 4.170 0.000 0.000 0.289 95 I C -0.319 175.740 176.117 -0.097 0.000 1.023 95 I CA -0.562 60.725 61.300 -0.021 0.000 1.350 95 I CB 0.679 38.673 38.000 -0.010 0.000 1.409 95 I HN 0.392 nan 8.210 nan 0.000 0.507 96 I N 4.053 124.537 120.570 -0.145 0.000 2.533 96 I HA 0.233 4.403 4.170 0.000 0.000 0.290 96 I C 1.061 177.083 176.117 -0.160 0.000 1.056 96 I CA 0.036 61.185 61.300 -0.252 0.000 1.057 96 I CB 2.101 39.858 38.000 -0.405 0.000 1.240 96 I HN 0.537 nan 8.210 nan 0.000 0.423 97 S N 3.878 119.493 115.700 -0.142 0.000 2.374 97 S HA -0.042 4.428 4.470 0.000 0.000 0.227 97 S C 0.289 174.843 174.600 -0.077 0.000 1.037 97 S CA 1.304 59.451 58.200 -0.088 0.000 1.024 97 S CB -0.194 62.966 63.200 -0.066 0.000 0.861 97 S HN 0.499 nan 8.310 nan 0.000 0.456 98 L N -1.592 119.589 121.223 -0.069 0.000 2.700 98 L HA 0.420 4.760 4.340 0.000 0.000 0.255 98 L C -2.006 174.892 176.870 0.046 0.000 0.933 98 L CA -0.507 54.289 54.840 -0.072 0.000 0.920 98 L CB 0.719 42.757 42.059 -0.035 0.000 1.472 98 L HN 0.186 nan 8.230 nan 0.000 0.426 99 F N 2.251 122.168 119.950 -0.056 0.000 2.146 99 F HA 0.221 4.748 4.527 0.000 0.000 0.375 99 F C 0.659 176.426 175.800 -0.054 0.000 1.135 99 F CA 1.389 59.367 58.000 -0.038 0.000 1.259 99 F CB -0.943 38.044 39.000 -0.021 0.000 1.902 99 F HN 0.716 nan 8.300 nan 0.000 0.753 100 G N 1.551 110.414 108.800 0.105 0.000 2.645 100 G HA2 0.706 4.666 3.960 0.000 0.000 0.292 100 G HA3 0.706 4.666 3.960 0.000 0.000 0.292 100 G C -0.149 174.840 174.900 0.147 0.000 1.415 100 G CA -0.312 44.844 45.100 0.093 0.000 0.785 100 G HN 0.769 nan 8.290 nan 0.000 0.483 101 L N -2.106 119.257 121.223 0.233 0.000 2.824 101 L HA -0.186 4.154 4.340 0.000 0.000 0.395 101 L C 2.004 178.957 176.870 0.138 0.000 1.064 101 L CA 1.920 56.871 54.840 0.186 0.000 3.242 101 L CB -1.800 40.334 42.059 0.124 0.000 0.821 101 L HN 0.563 nan 8.230 nan 0.000 0.792 102 L N -0.226 121.071 121.223 0.123 0.000 2.645 102 L HA 0.069 4.409 4.340 0.000 0.000 0.235 102 L C 2.094 179.022 176.870 0.098 0.000 1.150 102 L CA 0.157 55.056 54.840 0.099 0.000 0.911 102 L CB 0.200 42.314 42.059 0.091 0.000 1.077 102 L HN 0.319 nan 8.230 nan 0.000 0.438 103 V N 0.336 120.322 119.914 0.120 0.000 2.323 103 V HA -0.134 3.986 4.120 0.000 0.000 0.244 103 V C 1.310 177.440 176.094 0.061 0.000 1.041 103 V CA 1.122 63.484 62.300 0.104 0.000 1.025 103 V CB -0.033 31.883 31.823 0.154 0.000 0.656 103 V HN 0.488 nan 8.190 nan 0.000 0.451 104 K N 0.860 121.289 120.400 0.048 0.000 2.130 104 K HA 0.390 4.710 4.320 0.000 0.000 0.268 104 K C -0.295 176.324 176.600 0.030 0.000 0.983 104 K CA -0.818 55.481 56.287 0.022 0.000 0.893 104 K CB 1.361 33.856 32.500 -0.008 0.000 1.066 104 K HN 0.113 nan 8.250 nan 0.000 0.450 105 I N 3.823 124.407 120.570 0.024 0.000 3.115 105 I HA -0.108 4.062 4.170 0.000 0.000 0.298 105 I C 0.420 176.557 176.117 0.032 0.000 1.162 105 I CA 0.524 61.841 61.300 0.028 0.000 1.648 105 I CB -1.403 36.610 38.000 0.022 0.000 1.551 105 I HN 0.648 nan 8.210 nan 0.000 0.764 106 I N 5.166 125.761 120.570 0.041 0.000 2.437 106 I HA 0.415 4.585 4.170 0.000 0.000 0.298 106 I C 0.302 176.447 176.117 0.048 0.000 0.984 106 I CA 0.288 61.615 61.300 0.046 0.000 1.214 106 I CB 1.878 39.913 38.000 0.057 0.000 1.365 106 I HN 0.530 nan 8.210 nan 0.000 0.469 107 S N 4.716 120.446 115.700 0.050 0.000 2.819 107 S HA 0.403 4.873 4.470 0.000 0.000 0.299 107 S C -0.423 174.217 174.600 0.067 0.000 1.192 107 S CA -0.617 57.615 58.200 0.054 0.000 0.847 107 S CB 1.446 64.676 63.200 0.051 0.000 1.224 107 S HN 0.649 nan 8.310 nan 0.000 0.537 108 N N 0.512 119.258 118.700 0.078 0.000 2.453 108 N HA 0.314 5.054 4.740 0.000 0.000 0.270 108 N C -0.512 175.099 175.510 0.167 0.000 1.195 108 N CA -0.143 52.972 53.050 0.109 0.000 0.902 108 N CB 0.298 38.836 38.487 0.086 0.000 1.186 108 N HN 0.247 nan 8.380 nan 0.000 0.510 109 K N 0.154 120.634 120.400 0.133 0.000 2.526 109 K HA 0.267 4.587 4.320 0.000 0.000 0.256 109 K C 0.112 176.727 176.600 0.024 0.000 1.035 109 K CA -0.728 55.644 56.287 0.142 0.000 1.011 109 K CB 0.977 33.525 32.500 0.080 0.000 1.343 109 K HN 0.081 nan 8.250 nan 0.000 0.510 110 E N 0.783 120.909 120.200 -0.122 0.000 2.354 110 E HA 0.120 4.471 4.350 0.000 0.000 0.269 110 E C -1.258 175.198 176.600 -0.240 0.000 1.036 110 E CA -0.263 55.862 56.400 -0.458 0.000 0.876 110 E CB 0.779 30.252 29.700 -0.379 0.000 1.009 110 E HN 0.528 nan 8.360 nan 0.000 0.416 111 S N 2.663 118.173 115.700 -0.317 0.000 2.536 111 S HA 0.449 4.919 4.470 0.000 0.000 0.271 111 S C -1.091 173.385 174.600 -0.206 0.000 1.134 111 S CA -0.911 57.215 58.200 -0.124 0.000 0.897 111 S CB 0.555 63.719 63.200 -0.060 0.000 1.094 111 S HN 0.328 nan 8.310 nan 0.000 0.473 112 F N 1.993 121.882 119.950 -0.102 0.000 2.334 112 F HA 0.452 4.979 4.527 0.000 0.000 0.367 112 F C 0.029 175.744 175.800 -0.142 0.000 1.115 112 F CA -0.833 57.095 58.000 -0.121 0.000 1.116 112 F CB 1.318 40.229 39.000 -0.148 0.000 1.230 112 F HN 0.595 nan 8.300 nan 0.000 0.484 113 L N 6.014 127.171 121.223 -0.109 0.000 2.334 113 L HA 0.317 4.658 4.340 0.000 0.000 0.286 113 L C -0.418 176.289 176.870 -0.272 0.000 1.108 113 L CA 0.214 54.932 54.840 -0.204 0.000 0.875 113 L CB -0.305 41.489 42.059 -0.442 0.000 1.246 113 L HN 0.423 nan 8.230 nan 0.000 0.439 114 K N 6.049 126.394 120.400 -0.091 0.000 2.562 114 K HA 0.321 4.641 4.320 0.000 0.000 0.206 114 K C -0.862 175.803 176.600 0.108 0.000 1.033 114 K CA -0.748 55.467 56.287 -0.120 0.000 1.029 114 K CB 0.874 33.316 32.500 -0.096 0.000 1.393 114 K HN 0.414 nan 8.250 nan 0.000 0.539 115 I N 2.588 123.154 120.570 -0.006 0.000 2.517 115 I HA -0.013 4.157 4.170 0.000 0.000 0.285 115 I C 0.195 176.485 176.117 0.288 0.000 1.106 115 I CA 0.078 61.544 61.300 0.276 0.000 1.402 115 I CB 0.021 38.185 38.000 0.274 0.000 1.399 115 I HN 0.326 nan 8.210 nan 0.000 0.535 116 H N 4.659 123.942 119.070 0.355 0.000 2.458 116 H HA 0.389 4.946 4.556 0.000 0.000 0.330 116 H C -0.001 175.527 175.328 0.333 0.000 1.111 116 H CA -0.486 55.727 56.048 0.275 0.000 1.245 116 H CB 0.913 30.802 29.762 0.211 0.000 1.456 116 H HN 0.554 nan 8.280 nan 0.000 0.488 117 Q N 0.000 120.002 119.800 0.337 0.000 2.315 117 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 117 Q CA 0.000 55.985 55.803 0.303 0.000 1.022 117 Q CB 0.000 28.802 28.738 0.106 0.000 1.108 117 Q HN 0.000 nan 8.270 nan 0.000 0.481